For BMRB entry 19952: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 121.583 0.750 RESID 2 (D): HA 4.146 4.146 4.576 -0.430 RESID 2 (D): C 176.296 176.296 177.108 -0.812 RESID 2 (D): CA 52.151 52.151 54.454 -2.303 RESID 2 (D): CB 39.756 39.756 41.272 -1.516 RESID 3 (F): N 120.769 120.769 120.198 0.571 RESID 3 (F): HA 4.317 4.317 4.263 0.054 RESID 3 (F): C 177.588 177.588 177.752 -0.164 RESID 3 (F): CA 60.179 60.179 60.891 -0.712 RESID 3 (F): CB 38.549 38.549 38.939 -0.390 RESID 4 (K): N 118.096 118.096 119.980 -1.884 RESID 4 (K): HA 3.788 3.788 3.734 0.054 RESID 4 (K): C 178.538 178.538 178.216 0.322 RESID 4 (K): CA 59.115 59.115 60.097 -0.982 RESID 4 (K): CB 30.555 30.555 31.791 -1.236 RESID 5 (A): N 121.928 121.928 120.906 1.022 RESID 5 (A): HA 4.018 4.018 4.009 0.009 RESID 5 (A): C 180.822 180.822 180.018 0.804 RESID 5 (A): CA 54.422 54.422 55.090 -0.667 RESID 5 (A): CB 17.757 17.757 18.356 -0.599 RESID 6 (I): N 119.096 119.096 116.198 2.898 RESID 6 (I): HA 3.618 3.618 3.887 -0.269 RESID 6 (I): C 179.333 179.333 177.877 1.456 RESID 6 (I): CA 64.694 64.694 63.782 0.911 RESID 6 (I): CB 37.945 37.945 37.267 0.679 RESID 7 (A): N 125.217 125.217 123.699 1.518 RESID 7 (A): HA 3.703 3.703 4.038 -0.335 RESID 7 (A): C 179.191 179.191 179.370 -0.179 RESID 7 (A): CA 54.860 54.860 55.198 -0.338 RESID 7 (A): CB 15.957 15.957 18.448 -2.491 RESID 8 (Q): N 115.811 115.811 117.143 -1.332 RESID 8 (Q): HA 3.837 3.837 3.376 0.461 RESID 8 (Q): C 178.863 178.863 178.745 0.118 RESID 8 (Q): CA 58.629 58.629 59.013 -0.384 RESID 8 (Q): CB 27.625 27.625 28.253 -0.628 RESID 9 (Q): N 119.722 119.722 117.754 1.968 RESID 9 (Q): HA 3.991 3.991 4.184 -0.193 RESID 9 (Q): C 179.015 179.015 178.359 0.656 RESID 9 (Q): CA 58.499 58.499 58.035 0.464 RESID 9 (Q): CB 27.823 27.823 28.585 -0.763 RESID 10 (T): N 117.989 117.989 117.447 0.542 RESID 10 (T): HA 3.624 3.624 4.204 -0.580 RESID 10 (T): C 175.424 175.424 176.162 -0.738 RESID 10 (T): CA 66.689 66.689 66.141 0.548 RESID 10 (T): CB 67.309 67.309 68.701 -1.392 RESID 11 (A): N 124.197 124.197 124.037 0.160 RESID 11 (A): HA 3.954 3.954 3.981 -0.027 RESID 11 (A): C 180.261 180.261 178.965 1.296 RESID 11 (A): CA 55.441 55.441 55.949 -0.508 RESID 11 (A): CB 17.787 17.787 18.373 -0.587 RESID 12 (Q): N 116.534 116.534 116.498 0.036 RESID 12 (Q): HA 3.894 3.894 4.032 -0.138 RESID 12 (Q): C 178.687 178.687 177.830 0.857 RESID 12 (Q): CA 58.094 58.094 58.127 -0.033 RESID 12 (Q): CB 27.890 27.890 28.322 -0.432 RESID 13 (E): N 121.695 121.695 120.361 1.334 RESID 13 (E): HA 3.652 3.652 3.825 -0.173 RESID 13 (E): C 178.191 178.191 178.349 -0.158 RESID 13 (E): CA 58.995 58.995 58.529 0.466 RESID 13 (E): CB 28.219 28.219 29.663 -1.444 RESID 14 (V): N 119.210 119.210 119.491 -0.281 RESID 14 (V): HA 2.817 2.817 3.405 -0.588 RESID 14 (V): C 177.157 177.157 177.702 -0.545 RESID 14 (V): CA 65.978 65.978 64.737 1.241 RESID 14 (V): CB 30.934 30.934 31.701 -0.767 RESID 15 (L): N 121.125 121.125 120.892 0.233 RESID 15 (L): HA 3.663 3.663 3.980 -0.317 RESID 15 (L): C 179.097 179.097 177.657 1.440 RESID 15 (L): CA 57.935 57.935 57.321 0.614 RESID 15 (L): CB 40.898 40.898 41.678 -0.780 RESID 16 (G): N 104.873 104.873 104.516 0.357 RESID 16 (G): C 177.490 177.490 175.119 2.371 RESID 16 (G): CA 46.669 46.669 46.324 0.345 RESID 17 (Y): N 122.752 122.752 116.807 5.945 RESID 17 (Y): HA 4.587 4.587 4.468 0.119 RESID 17 (Y): C 178.789 178.789 178.026 0.763 RESID 17 (Y): CA 56.815 56.815 57.342 -0.527 RESID 17 (Y): CB 34.182 34.182 38.070 -3.888 RESID 18 (N): N 115.698 115.698 119.000 -3.302 RESID 18 (N): HA 4.481 4.481 4.951 -0.470 RESID 18 (N): C 175.851 175.851 175.874 -0.023 RESID 18 (N): CA 55.948 55.948 55.622 0.326 RESID 18 (N): CB 39.822 39.822 38.782 1.040 RESID 19 (R): N 114.982 114.982 115.126 -0.144 RESID 19 (R): HA 4.146 4.146 4.493 -0.347 RESID 19 (R): C 175.244 175.244 175.387 -0.143 RESID 19 (R): CA 55.981 55.981 55.563 0.417 RESID 19 (R): CB 30.491 30.491 30.668 -0.177 RESID 20 (D): N 120.303 120.303 122.191 -1.888 RESID 20 (D): HA 4.684 4.684 4.741 -0.057 RESID 20 (D): C 176.870 176.870 174.466 2.404 RESID 20 (D): CA 52.969 52.969 53.461 -0.492 RESID 20 (D): CB 39.905 39.905 41.002 -1.097 RESID 21 (T): N 116.502 116.502 113.870 2.632 RESID 21 (T): HA 4.667 4.667 3.593 1.074 RESID 21 (T): C 175.068 175.068 173.343 1.725 RESID 21 (T): CA 61.135 61.135 60.698 0.437 RESID 21 (T): CB 68.622 68.622 68.084 0.538 RESID 22 (S): N 119.005 119.005 121.546 -2.541 RESID 22 (S): HA 4.865 4.865 4.161 0.704 RESID 22 (S): C 173.891 173.891 173.858 0.033 RESID 22 (S): CA 57.432 57.432 57.110 0.322 RESID 22 (S): CB 65.304 65.304 64.690 0.614 RESID 23 (G): N 109.247 109.247 106.620 2.627 RESID 23 (G): C 174.150 174.150 173.790 0.360 RESID 23 (G): CA 45.737 45.737 46.042 -0.305 RESID 24 (W): N 120.504 120.504 117.415 3.089 RESID 24 (W): HA 4.270 4.270 5.177 -0.907 RESID 24 (W): C 176.024 176.024 174.727 1.297 RESID 24 (W): CA 56.522 56.522 53.940 2.582 RESID 24 (W): CB 29.949 29.949 30.793 -0.844 RESID 25 (K): N 124.399 124.399 118.988 5.411 RESID 25 (K): HA 4.502 4.502 4.492 0.010 RESID 25 (K): C 176.084 176.084 174.969 1.115 RESID 25 (K): CA 54.223 54.223 56.230 -2.007 RESID 25 (K): CB 33.853 33.853 35.607 -1.754 RESID 26 (V): N 126.821 126.821 124.981 1.840 RESID 26 (V): HA 3.973 3.973 4.518 -0.545 RESID 26 (V): C 176.604 176.604 175.570 1.034 RESID 26 (V): CA 64.412 64.412 62.757 1.655 RESID 26 (V): CB 31.115 31.115 31.674 -0.559 RESID 27 (V): N 124.356 124.356 125.931 -1.575 RESID 27 (V): HA 4.462 4.462 4.293 0.169 RESID 27 (V): C 175.963 175.963 175.067 0.896 RESID 27 (V): CA 61.863 61.863 62.641 -0.778 RESID 27 (V): CB 33.011 33.011 33.376 -0.365 RESID 28 (K): N 120.454 120.454 121.565 -1.111 RESID 28 (K): HA 4.407 4.407 4.607 -0.200 RESID 28 (K): C 173.212 173.212 174.203 -0.991 RESID 28 (K): CA 56.598 56.598 55.319 1.279 RESID 28 (K): CB 35.983 35.983 33.836 2.147 RESID 29 (T): N 120.504 120.504 115.774 4.730 RESID 29 (T): HA 5.244 5.244 5.236 0.008 RESID 29 (T): C 174.018 174.018 173.248 0.770 RESID 29 (T): CA 59.868 59.868 59.895 -0.027 RESID 29 (T): CB 70.256 70.256 71.582 -1.326 RESID 30 (S): N 120.172 120.172 119.043 1.129 RESID 30 (S): HA 4.659 4.659 4.714 -0.055 RESID 30 (S): C 173.559 173.559 174.636 -1.077 RESID 30 (S): CA 57.151 57.151 58.521 -1.370 RESID 30 (S): CB 64.401 64.401 64.358 0.043 RESID 31 (K): N 124.389 124.389 118.771 5.618 RESID 31 (K): HA 4.402 4.402 4.536 -0.134 RESID 31 (K): CA 57.077 57.077 56.453 0.624 RESID 31 (K): CB 29.046 29.046 33.539 -4.493 RESID 32 (K): HA 3.746 3.746 4.485 -0.739 RESID 32 (K): C 175.741 175.741 173.819 1.922 RESID 32 (K): CA 57.253 57.253 56.559 0.695 RESID 32 (K): CB 29.089 29.089 33.512 -4.423 RESID 33 (I): N 124.429 124.429 113.531 10.898 RESID 33 (I): HA 4.664 4.664 5.233 -0.569 RESID 33 (I): C 175.558 175.558 173.963 1.595 RESID 33 (I): CA 59.961 59.961 59.498 0.463 RESID 33 (I): CB 38.530 38.530 42.299 -3.769 RESID 34 (T): N 120.542 120.542 119.731 0.811 RESID 34 (T): HA 4.946 4.946 4.624 0.322 RESID 34 (T): C 173.716 173.716 173.688 0.028 RESID 34 (T): CA 61.772 61.772 61.746 0.026 RESID 34 (T): CB 70.808 70.808 70.208 0.600 RESID 35 (V): N 127.355 127.355 129.696 -2.341 RESID 35 (V): HA 4.914 4.914 4.508 0.406 RESID 35 (V): C 174.900 174.900 174.924 -0.024 RESID 35 (V): CA 60.669 60.669 60.825 -0.156 RESID 35 (V): CB 33.014 33.014 31.699 1.315 RESID 36 (S): N 123.669 123.669 123.370 0.299 RESID 36 (S): HA 5.852 5.852 4.771 1.081 RESID 36 (S): C 172.609 172.609 173.913 -1.304 RESID 36 (S): CA 56.620 56.620 56.006 0.614 RESID 36 (S): CB 66.104 66.104 63.560 2.544 RESID 37 (S): N 115.683 115.683 122.695 -7.012 RESID 37 (S): HA 5.822 5.822 5.066 0.756 RESID 37 (S): C 173.183 173.183 173.584 -0.401 RESID 37 (S): CA 56.845 56.845 58.206 -1.361 RESID 37 (S): CB 67.888 67.888 64.137 3.751 RESID 38 (K): N 117.976 117.976 126.613 -8.637 RESID 38 (K): HA 4.290 4.290 4.578 -0.288 RESID 38 (K): C 173.875 173.875 174.276 -0.401 RESID 38 (K): CA 54.917 54.917 55.566 -0.649 RESID 38 (K): CB 34.697 34.697 35.039 -0.342 RESID 39 (A): N 122.788 122.788 119.518 3.270 RESID 39 (A): HA 4.139 4.139 4.555 -0.416 RESID 39 (A): C 178.207 178.207 176.485 1.722 RESID 39 (A): CA 52.492 52.492 51.284 1.208 RESID 39 (A): CB 17.512 17.512 20.711 -3.199 RESID 40 (S): N 115.317 115.317 119.736 -4.419 RESID 40 (S): HA 3.991 3.991 4.384 -0.393 RESID 40 (S): C 175.788 175.788 176.062 -0.274 RESID 40 (S): CA 57.766 57.766 59.770 -2.004 RESID 40 (S): CB 62.928 62.928 63.929 -1.001 RESID 41 (R): N 124.352 124.352 117.422 6.930 RESID 41 (R): HA 4.332 4.332 3.991 0.341 RESID 41 (R): C 176.820 176.820 176.314 0.506 RESID 41 (R): CA 55.609 55.609 58.610 -3.001 RESID 41 (R): CB 29.732 29.732 27.933 1.799 RESID 42 (K): N 117.484 117.484 119.363 -1.879 RESID 42 (K): HA 4.138 4.138 4.238 -0.100 RESID 42 (K): C 174.695 174.695 174.326 0.369 RESID 42 (K): CA 54.752 54.752 55.968 -1.216 RESID 42 (K): CB 32.317 32.317 32.115 0.202 RESID 43 (F): N 115.567 115.567 115.965 -0.398 RESID 43 (F): HA 4.480 4.480 4.436 0.044 RESID 43 (F): C 172.238 172.238 173.617 -1.379 RESID 43 (F): CA 54.147 54.147 56.732 -2.585 RESID 43 (F): CB 38.506 38.506 41.758 -3.252 RESID 44 (H): N 118.366 118.366 123.827 -5.461 RESID 44 (H): HA 4.657 4.657 4.412 0.245 RESID 44 (H): C 173.209 173.209 173.818 -0.609 RESID 44 (H): CA 54.180 54.180 56.007 -1.827 RESID 44 (H): CB 27.387 27.387 28.120 -0.733 RESID 45 (G): N 113.131 113.131 109.587 3.544 RESID 45 (G): C 170.998 170.998 172.269 -1.271 RESID 45 (G): CA 44.204 44.204 44.594 -0.390 RESID 46 (N): N 117.871 117.871 115.771 2.100 RESID 46 (N): HA 4.936 4.936 4.804 0.132 RESID 46 (N): C 172.941 172.941 173.418 -0.477 RESID 46 (N): CA 52.825 52.825 52.330 0.495 RESID 46 (N): CB 40.700 40.700 41.674 -0.974 RESID 47 (L): N 122.499 122.499 120.944 1.555 RESID 47 (L): HA 4.798 4.798 4.873 -0.075 RESID 47 (L): C 174.649 174.649 174.870 -0.221 RESID 47 (L): CA 53.634 53.634 54.084 -0.450 RESID 47 (L): CB 42.959 42.959 44.760 -1.801 RESID 48 (Y): N 123.099 123.099 122.838 0.261 RESID 48 (Y): HA 5.307 5.307 5.115 0.192 RESID 48 (Y): C 174.407 174.407 174.338 0.069 RESID 48 (Y): CA 57.407 57.407 56.681 0.726 RESID 48 (Y): CB 42.205 42.205 40.547 1.658 RESID 49 (R): N 121.786 121.786 124.818 -3.032 RESID 49 (R): HA 4.892 4.892 5.287 -0.395 RESID 49 (R): C 174.594 174.594 173.938 0.656 RESID 49 (R): CA 53.395 53.395 53.693 -0.298 RESID 49 (R): CB 33.130 33.130 33.313 -0.183 RESID 50 (V): N 129.112 129.112 125.045 4.067 RESID 50 (V): HA 5.176 5.176 4.593 0.583 RESID 50 (V): C 173.153 173.153 174.193 -1.040 RESID 50 (V): CA 59.039 59.039 59.116 -0.077 RESID 50 (V): CB 33.643 33.643 35.323 -1.680 RESID 51 (E): N 125.509 125.509 127.194 -1.685 RESID 51 (E): HA 5.616 5.616 4.936 0.680 RESID 51 (E): C 174.947 174.947 174.846 0.101 RESID 51 (E): CA 53.530 53.530 54.909 -1.379 RESID 51 (E): CB 34.069 34.069 32.483 1.586 RESID 52 (G): N 108.717 108.717 112.888 -4.171 RESID 52 (G): C 170.020 170.020 172.235 -2.215 RESID 52 (G): CA 44.267 44.267 44.473 -0.206 RESID 53 (I): N 119.599 119.599 124.781 -5.182 RESID 53 (I): HA 4.916 4.916 4.783 0.133 RESID 53 (I): C 176.261 176.261 175.569 0.692 RESID 53 (I): CA 58.666 58.666 61.281 -2.615 RESID 53 (I): CB 38.514 38.514 38.717 -0.203 RESID 54 (I): N 126.831 126.831 129.138 -2.307 RESID 54 (I): HA 4.562 4.562 4.407 0.155 RESID 54 (I): CA 54.774 54.774 58.388 -3.614 RESID 54 (I): CB 39.352 39.352 38.453 0.899 RESID 55 (P): C 173.631 173.631 175.657 -2.026 RESID 55 (P): CA 62.024 62.024 62.946 -0.922 RESID 55 (P): CB 26.734 26.734 29.833 -3.099 RESID 56 (E): N 122.765 122.765 119.632 3.133 RESID 56 (E): HA 4.528 4.528 4.394 0.134 RESID 56 (E): C 174.166 174.166 174.301 -0.135 RESID 56 (E): CA 53.885 53.885 54.590 -0.705 RESID 56 (E): CB 33.707 33.707 32.252 1.456 RESID 57 (S): N 119.748 119.748 115.882 3.866 RESID 57 (S): HA 4.144 4.144 4.847 -0.703 RESID 57 (S): CA 56.583 56.583 56.173 0.409 RESID 57 (S): CB 62.633 62.633 62.727 -0.094 RESID 58 (P): C 179.614 179.614 177.596 2.018 RESID 58 (P): CA 65.360 65.360 65.018 0.342 RESID 58 (P): CB 30.461 30.461 31.768 -1.307 RESID 59 (A): N 120.864 120.864 120.692 0.172 RESID 59 (A): HA 4.519 4.519 4.145 0.374 RESID 59 (A): C 179.421 179.421 179.150 0.271 RESID 59 (A): CA 54.970 54.970 54.473 0.497 RESID 59 (A): CB 18.206 18.206 18.640 -0.434 RESID 60 (K): N 119.663 119.663 118.794 0.869 RESID 60 (K): HA 3.876 3.876 4.008 -0.132 RESID 60 (K): C 179.075 179.075 178.893 0.182 RESID 60 (K): CA 58.527 58.527 58.615 -0.088 RESID 60 (K): CB 31.790 31.790 32.405 -0.615 RESID 61 (L): N 120.274 120.274 119.879 0.395 RESID 61 (L): HA 4.395 4.395 4.468 -0.073 RESID 61 (L): C 177.429 177.429 178.151 -0.722 RESID 61 (L): CA 56.969 56.969 58.372 -1.403 RESID 61 (L): CB 41.168 41.168 42.071 -0.903 RESID 62 (S): N 112.635 112.635 111.437 1.198 RESID 62 (S): HA 3.967 3.967 4.103 -0.136 RESID 62 (S): C 175.145 175.145 175.051 0.094 RESID 62 (S): CA 61.731 61.731 60.399 1.332 RESID 62 (S): CB 63.288 63.288 62.657 0.631 RESID 63 (D): N 121.374 121.374 120.497 0.877 RESID 63 (D): HA 4.393 4.393 4.400 -0.007 RESID 63 (D): C 177.564 177.564 177.316 0.248 RESID 63 (D): CA 57.802 57.802 56.411 1.391 RESID 63 (D): CB 41.339 41.339 41.383 -0.044 RESID 64 (F): N 119.423 119.423 117.574 1.849 RESID 64 (F): HA 3.864 3.864 5.082 -1.218 RESID 64 (F): C 176.624 176.624 176.702 -0.078 RESID 64 (F): CA 60.486 60.486 59.167 1.319 RESID 64 (F): CB 39.444 39.444 39.963 -0.519 RESID 65 (L): N 115.895 115.895 116.947 -1.052 RESID 65 (L): HA 3.881 3.881 4.201 -0.320 RESID 65 (L): C 177.118 177.118 176.867 0.251 RESID 65 (L): CA 55.675 55.675 53.652 2.023 RESID 65 (L): CB 42.014 42.014 39.645 2.369 RESID 66 (Y): N 120.553 120.553 119.700 0.853 RESID 66 (Y): HA 4.283 4.283 3.897 0.386 RESID 66 (Y): C 176.452 176.452 176.016 0.436 RESID 66 (Y): CA 59.331 59.331 61.037 -1.706 RESID 66 (Y): CB 40.722 40.722 38.760 1.962 RESID 67 (Q): N 115.881 115.881 112.256 3.625 RESID 67 (Q): HA 3.934 3.934 3.900 0.034 RESID 67 (Q): C 177.130 177.130 173.742 3.388 RESID 67 (Q): CA 55.503 55.503 56.361 -0.858 RESID 67 (Q): CB 27.959 27.959 29.765 -1.806 RESID 68 (T): N 110.296 110.296 112.669 -2.373 RESID 68 (T): HA 4.292 4.292 3.987 0.305 RESID 68 (T): C 177.759 177.759 174.131 3.628 RESID 68 (T): CA 62.585 62.585 61.054 1.531 RESID 68 (T): CB 68.860 68.860 68.020 0.840 RESID 69 (G): N 109.779 109.779 108.659 1.120 RESID 69 (G): C 174.517 174.517 172.858 1.659 RESID 69 (G): CA 47.352 47.352 45.001 2.351 RESID 70 (D): N 117.895 117.895 115.848 2.047 RESID 70 (D): HA 4.838 4.838 4.396 0.442 RESID 70 (D): C 176.997 176.997 176.211 0.786 RESID 70 (D): CA 53.570 53.570 54.544 -0.974 RESID 70 (D): CB 41.634 41.634 40.242 1.392 RESID 71 (R): N 122.868 122.868 121.076 1.792 RESID 71 (R): HA 4.875 4.875 3.621 1.254 RESID 71 (R): C 176.407 176.407 176.395 0.012 RESID 71 (R): CA 57.751 57.751 59.541 -1.790 RESID 71 (R): CB 29.873 29.873 29.917 -0.044 RESID 72 (I): N 108.545 108.545 110.360 -1.815 RESID 72 (I): HA 3.631 3.631 4.028 -0.397 RESID 72 (I): C 176.399 176.399 175.938 0.461 RESID 72 (I): CA 61.770 61.770 61.350 0.420 RESID 72 (I): CB 36.540 36.540 36.835 -0.295 RESID 73 (T): N 114.002 114.002 115.853 -1.851 RESID 73 (T): HA 3.919 3.919 4.166 -0.247 RESID 73 (T): C 174.606 174.606 175.475 -0.869 RESID 73 (T): CA 64.444 64.444 65.093 -0.649 RESID 73 (T): CB 68.375 68.375 70.025 -1.650 RESID 74 (W): N 114.518 114.518 119.030 -4.512 RESID 74 (W): HA 4.808 4.808 4.806 0.002 RESID 74 (W): C 175.546 175.546 175.166 0.380 RESID 74 (W): CA 54.686 54.686 55.963 -1.277 RESID 74 (W): CB 30.692 30.692 29.712 0.980 RESID 75 (D): N 123.005 123.005 120.900 2.105 RESID 75 (D): HA 4.153 4.153 4.435 -0.282 RESID 75 (D): C 175.117 175.117 176.330 -1.213 RESID 75 (D): CA 52.234 52.234 54.513 -2.279 RESID 75 (D): CB 37.218 37.218 42.463 -5.245 RESID 76 (K): N 120.168 120.168 117.748 2.420 RESID 76 (K): HA 4.135 4.135 4.439 -0.304 RESID 76 (K): C 176.794 176.794 176.891 -0.097 RESID 76 (K): CA 55.499 55.499 56.382 -0.883 RESID 76 (K): CB 31.013 31.013 33.756 -2.743 RESID 77 (S): N 114.046 114.046 114.239 -0.193 RESID 77 (S): HA 4.265 4.265 4.529 -0.264 RESID 77 (S): C 173.582 173.582 173.230 0.352 RESID 77 (S): CA 59.743 59.743 57.928 1.815 RESID 77 (S): CB 63.740 63.740 65.002 -1.262 RESID 78 (L): N 119.968 119.968 122.476 -2.508 RESID 78 (L): HA 4.667 4.667 4.333 0.334 RESID 78 (L): C 175.475 175.475 175.466 0.009 RESID 78 (L): CA 53.478 53.478 54.783 -1.305 RESID 78 (L): CB 44.631 44.631 43.602 1.029 RESID 79 (Q): N 115.931 115.931 118.689 -2.758 RESID 79 (Q): HA 4.392 4.392 4.463 -0.071 RESID 79 (Q): C 175.220 175.220 175.080 0.140 RESID 79 (Q): CA 56.317 56.317 55.598 0.719 RESID 79 (Q): CB 31.409 31.409 32.436 -1.027 RESID 80 (V): N 118.138 118.138 116.997 1.141 RESID 80 (V): HA 3.987 3.987 4.145 -0.158 RESID 80 (V): C 173.205 173.205 173.582 -0.377 RESID 80 (V): CA 61.277 61.277 61.303 -0.026 RESID 80 (V): CB 37.170 37.170 34.760 2.410 RESID 81 (Y): N 128.849 128.849 127.500 1.349 RESID 81 (Y): HA 4.662 4.662 5.028 -0.366 RESID 81 (Y): C 172.310 172.310 174.407 -2.097 RESID 81 (Y): CA 58.316 58.316 56.426 1.890 RESID 81 (Y): CB 38.789 38.789 41.585 -2.796 RESID 82 (N): N 121.701 121.701 125.016 -3.315 RESID 82 (N): HA 5.040 5.040 5.020 0.020 RESID 82 (N): C 173.823 173.823 173.729 0.094 RESID 82 (N): CA 50.592 50.592 52.669 -2.077 RESID 82 (N): CB 41.113 41.113 42.163 -1.050 RESID 83 (M): N 124.666 124.666 124.819 -0.153 RESID 83 (M): HA 4.677 4.677 4.545 0.132 RESID 83 (M): C 175.280 175.280 176.414 -1.134 RESID 83 (M): CA 55.918 55.918 55.026 0.892 RESID 83 (M): CB 31.103 31.103 31.635 -0.532 RESID 84 (V): N 120.486 120.486 125.383 -4.897 RESID 84 (V): HA 4.378 4.378 4.152 0.226 RESID 84 (V): C 175.646 175.646 176.565 -0.919 RESID 84 (V): CA 61.463 61.463 64.351 -2.888 RESID 84 (V): CB 32.106 32.106 32.060 0.046 RESID 85 (H): N 119.123 119.123 120.679 -1.556 RESID 85 (H): HA 4.504 4.504 4.704 -0.200 RESID 85 (H): C 172.377 172.377 173.534 -1.157 RESID 85 (H): CA 56.983 56.983 54.931 2.052 RESID 85 (H): CB 32.759 32.759 30.720 2.039 RESID 86 (R): N 130.951 130.951 125.566 5.385 RESID 86 (R): HA 4.284 4.284 4.090 0.194 RESID 86 (R): C 174.136 174.136 175.721 -1.585 RESID 86 (R): CA 55.936 55.936 55.920 0.016 RESID 86 (R): CB 29.547 29.547 30.837 -1.290 RESID 87 (I): N 128.363 128.363 123.247 5.116 RESID 87 (I): HA 3.873 3.873 3.929 -0.056 RESID 87 (I): C 175.677 175.677 176.383 -0.706 RESID 87 (I): CA 63.172 63.172 61.809 1.363 RESID 87 (I): CB 38.594 38.594 38.115 0.479 RESID 88 (D): N 116.735 116.735 120.096 -3.361 RESID 88 (D): HA 4.514 4.514 4.732 -0.218 RESID 88 (D): CA 53.431 53.431 52.823 0.608 RESID 88 (D): CB 39.982 39.982 42.933 -2.951 RESID 89 (S): HA 4.165 4.165 4.381 -0.216 RESID 89 (S): C 174.905 174.905 173.666 1.239 RESID 89 (S): CA 61.560 61.560 59.662 1.898 RESID 89 (S): CB 63.238 63.238 63.786 -0.548 RESID 90 (D): N 121.157 121.157 115.839 5.318 RESID 90 (D): HA 4.893 4.893 4.761 0.132 RESID 90 (D): C 174.653 174.653 174.320 0.333 RESID 90 (D): CA 54.794 54.794 53.200 1.594 RESID 90 (D): CB 43.415 43.415 41.061 2.354 RESID 91 (T): N 114.317 114.317 115.332 -1.015 RESID 91 (T): HA 5.866 5.866 5.184 0.682 RESID 91 (T): C 174.424 174.424 172.471 1.953 RESID 91 (T): CA 61.596 61.596 62.174 -0.578 RESID 91 (T): CB 68.970 68.970 70.390 -1.420 RESID 92 (F): N 124.215 124.215 125.107 -0.892 RESID 92 (F): HA 4.934 4.934 4.816 0.118 RESID 92 (F): C 170.565 170.565 173.690 -3.125 RESID 92 (F): CA 56.119 56.119 56.283 -0.164 RESID 92 (F): CB 41.015 41.015 42.907 -1.892 RESID 93 (I): N 118.597 118.597 119.066 -0.469 RESID 93 (I): HA 4.807 4.807 4.688 0.119 RESID 93 (I): C 174.565 174.565 174.702 -0.137 RESID 93 (I): CA 57.936 57.936 59.966 -2.030 RESID 93 (I): CB 36.938 36.938 40.981 -4.043 RESID 94 (C): N 130.103 130.103 125.083 5.020 RESID 94 (C): HA 5.034 5.034 4.719 0.315 RESID 94 (C): C 172.476 172.476 173.819 -1.343 RESID 94 (C): CA 55.248 55.248 55.486 -0.238 RESID 94 (C): CB 31.075 31.075 29.016 2.059 RESID 95 (H): N 128.284 128.284 126.638 1.646 RESID 95 (H): HA 5.569 5.569 4.769 0.800 RESID 95 (H): C 173.386 173.386 173.779 -0.393 RESID 95 (H): CA 52.498 52.498 54.130 -1.632 RESID 95 (H): CB 34.160 34.160 28.276 5.884 RESID 96 (T): N 124.458 124.458 125.798 -1.340 RESID 96 (T): HA 4.827 4.827 4.615 0.212 RESID 96 (T): C 174.121 174.121 173.395 0.726 RESID 96 (T): CA 61.040 61.040 61.353 -0.313 RESID 96 (T): CB 70.662 70.662 69.299 1.363 RESID 97 (I): N 122.996 122.996 130.073 -7.077 RESID 97 (I): HA 4.515 4.515 4.340 0.175 RESID 97 (I): C 177.083 177.083 174.920 2.163 RESID 97 (I): CA 60.245 60.245 60.091 0.154 RESID 97 (I): CB 40.306 40.306 36.137 4.169 RESID 98 (T): N 120.193 120.193 121.637 -1.444 RESID 98 (T): HA 4.638 4.638 4.701 -0.063 RESID 98 (T): C 174.673 174.673 174.074 0.599 RESID 98 (T): CA 62.118 62.118 59.731 2.387 RESID 98 (T): CB 70.283 70.283 70.828 -0.545 RESID 99 (Q): N 116.025 116.025 124.731 -8.706 RESID 99 (Q): HA 4.285 4.285 4.700 -0.415 RESID 99 (Q): C 175.903 175.903 175.464 0.439 RESID 99 (Q): CA 55.308 55.308 55.293 0.015 RESID 99 (Q): CB 28.375 28.375 29.308 -0.933 RESID 100 (S): N 115.526 115.526 117.149 -1.623 RESID 100 (S): HA 4.198 4.198 4.266 -0.068 RESID 100 (S): C 174.014 174.014 173.538 0.476 RESID 100 (S): CA 58.264 58.264 58.596 -0.332 RESID 100 (S): CB 63.736 63.736 61.336 2.400 RESID 101 (F): N 121.309 121.309 118.465 2.844 RESID 101 (F): HA 4.681 4.681 4.936 -0.255 RESID 101 (F): C 175.259 175.259 174.778 0.481 RESID 101 (F): CA 56.171 56.171 55.172 0.999 RESID 101 (F): CB 40.649 40.649 40.490 0.159 RESID 102 (A): N 123.242 123.242 129.775 -6.533 RESID 102 (A): HA 4.118 4.118 4.263 -0.145 RESID 102 (A): C 178.263 178.263 177.311 0.952 RESID 102 (A): CA 52.884 52.884 51.816 1.068 RESID 102 (A): CB 17.814 17.814 16.940 0.874 RESID 103 (V): N 119.609 119.609 117.620 1.989 RESID 103 (V): HA 3.634 3.634 3.826 -0.192 RESID 103 (V): C 176.103 176.103 176.564 -0.461 RESID 103 (V): CA 62.671 62.671 65.211 -2.540 RESID 103 (V): CB 30.424 30.424 30.372 0.052 RESID 104 (G): N 110.018 110.018 105.280 4.738 RESID 104 (G): C 174.127 174.127 175.067 -0.940 RESID 104 (G): CA 44.724 44.724 45.887 -1.163 RESID 105 (S): N 115.066 115.066 116.659 -1.593 RESID 105 (S): HA 4.143 4.143 4.583 -0.440 RESID 105 (S): C 174.142 174.142 173.764 0.378 RESID 105 (S): CA 59.031 59.031 59.407 -0.376 RESID 105 (S): CB 62.920 62.920 63.902 -0.982 RESID 106 (I): N 121.510 121.510 118.789 2.721 RESID 106 (I): HA 4.144 4.144 4.260 -0.116 RESID 106 (I): C 175.253 175.253 174.496 0.757 RESID 106 (I): CA 60.849 60.849 60.319 0.530 RESID 106 (I): CB 38.332 38.332 41.376 -3.044 RESID 107 (S): N 122.966 122.966 121.016 1.950 RESID 107 (S): HA 4.490 4.490 4.759 -0.269 RESID 107 (S): CA 57.708 57.708 55.569 2.139 RESID 107 (S): CB 61.737 61.737 63.294 -1.556 RESID 108 (P): HA 4.453 4.453 4.443 0.010 RESID 108 (P): C 170.083 170.083 176.126 -6.043 RESID 108 (P): CA 64.208 64.208 63.738 0.470 RESID 108 (P): CB 31.576 31.576 32.246 -0.670 RESID 109 (R): N 125.119 125.119 120.194 4.925 RESID 109 (R): HA 3.884 3.884 4.929 -1.045 RESID 109 (R): C 175.759 175.759 174.039 1.720 RESID 109 (R): CA 52.507 52.507 54.653 -2.146 RESID 109 (R): CB 35.416 35.416 34.522 0.894 RESID 110 (D): N 116.862 116.862 121.232 -4.370 RESID 110 (D): HA 5.446 5.446 4.994 0.452 RESID 110 (D): C 173.021 173.021 175.328 -2.307 RESID 110 (D): CA 50.665 50.665 53.002 -2.337 RESID 110 (D): CB 45.168 45.168 42.297 2.871 RESID 111 (F): N 113.819 113.819 126.633 -12.814 RESID 111 (F): HA 4.794 4.794 4.767 0.027 RESID 111 (F): C 174.977 174.977 174.704 0.273 RESID 111 (F): CA 56.057 56.057 54.726 1.331 RESID 111 (F): CB 43.518 43.518 40.117 3.401 RESID 112 (I): N 123.640 123.640 126.251 -2.611 RESID 112 (I): HA 4.963 4.963 5.039 -0.076 RESID 112 (I): C 173.909 173.909 174.740 -0.831 RESID 112 (I): CA 57.348 57.348 58.784 -1.436 RESID 112 (I): CB 37.257 37.257 36.689 0.568 RESID 113 (D): N 122.567 122.567 125.366 -2.799 RESID 113 (D): HA 5.307 5.307 4.997 0.310 RESID 113 (D): C 173.411 173.411 175.803 -2.392 RESID 113 (D): CA 52.060 52.060 53.526 -1.466 RESID 113 (D): CB 44.810 44.810 42.871 1.939 RESID 114 (L): N 123.507 123.507 128.419 -4.912 RESID 114 (L): HA 4.450 4.450 4.503 -0.053 RESID 114 (L): C 174.315 174.315 175.011 -0.696 RESID 114 (L): CA 53.454 53.454 55.017 -1.562 RESID 114 (L): CB 44.149 44.149 43.114 1.034 RESID 115 (V): N 130.569 130.569 127.764 2.805 RESID 115 (V): HA 4.400 4.400 4.928 -0.528 RESID 115 (V): C 173.296 173.296 173.226 0.070 RESID 115 (V): CA 61.470 61.470 59.725 1.744 RESID 115 (V): CB 32.174 32.174 34.753 -2.579 RESID 116 (Y): N 126.918 126.918 130.889 -3.971 RESID 116 (Y): HA 6.164 6.164 5.412 0.752 RESID 116 (Y): C 173.673 173.673 174.221 -0.548 RESID 116 (Y): CA 53.935 53.935 55.648 -1.713 RESID 116 (Y): CB 43.076 43.076 40.559 2.517 RESID 117 (I): N 126.112 126.112 129.986 -3.874 RESID 117 (I): HA 5.021 5.021 4.740 0.281 RESID 117 (I): CA 57.189 57.189 60.716 -3.527 RESID 117 (I): CB 40.943 40.943 38.649 2.294 RESID 118 (K): HA 3.780 3.780 4.468 -0.688 RESID 118 (K): C 173.257 173.257 174.250 -0.993 RESID 118 (K): CA 54.140 54.140 54.508 -0.368 RESID 118 (K): CB 35.249 35.249 36.397 -1.148 RESID 119 (R): N 125.399 125.399 127.181 -1.782 RESID 119 (R): HA 4.804 4.804 5.080 -0.276 RESID 119 (R): C 175.845 175.845 175.662 0.183 RESID 119 (R): CA 54.840 54.840 54.546 0.294 RESID 119 (R): CB 29.686 29.686 30.250 -0.564 RESID 120 (Y): N 122.871 122.871 127.563 -4.692 RESID 120 (Y): HA 4.501 4.501 4.363 0.138 RESID 120 (Y): C 175.827 175.827 175.547 0.280 RESID 120 (Y): CA 57.006 57.006 57.560 -0.554 RESID 120 (Y): CB 40.326 40.326 38.327 1.999 RESID 121 (E): N 119.532 119.532 128.096 -8.564 RESID 121 (E): HA 4.147 4.147 3.998 0.149 RESID 121 (E): C 176.649 176.649 177.101 -0.452 RESID 121 (E): CA 56.898 56.898 58.009 -1.111 RESID 121 (E): CB 29.281 29.281 28.143 1.138 RESID 122 (G): N 109.404 109.404 110.404 -1.000 RESID 122 (G): C 175.257 175.257 174.164 1.093 RESID 122 (G): CA 45.799 45.799 45.723 0.076 RESID 123 (N): N 112.914 112.914 116.929 -4.015 RESID 123 (N): HA 4.328 4.328 4.863 -0.535 RESID 123 (N): C 171.712 171.712 173.845 -2.133 RESID 123 (N): CA 54.040 54.040 53.681 0.359 RESID 123 (N): CB 36.694 36.694 41.449 -4.755 RESID 124 (M): N 114.896 114.896 115.986 -1.090 RESID 124 (M): HA 5.182 5.182 5.038 0.144 RESID 124 (M): C 173.877 173.877 173.910 -0.033 RESID 124 (M): CA 53.750 53.750 55.615 -1.865 RESID 124 (M): CB 34.239 34.239 37.667 -3.429 RESID 125 (N): N 124.535 124.535 122.015 2.520 RESID 125 (N): HA 5.566 5.566 5.484 0.082 RESID 125 (N): C 173.916 173.916 174.694 -0.778 RESID 125 (N): CA 51.420 51.420 52.211 -0.791 RESID 125 (N): CB 42.107 42.107 39.677 2.430 RESID 126 (I): N 120.766 120.766 125.140 -4.374 RESID 126 (I): HA 5.400 5.400 5.046 0.354 RESID 126 (I): C 175.992 175.992 173.876 2.116 RESID 126 (I): CA 60.229 60.229 59.269 0.960 RESID 126 (I): CB 40.568 40.568 41.181 -0.613 RESID 127 (I): N 131.913 131.913 125.088 6.825 RESID 127 (I): HA 5.050 5.050 5.049 0.001 RESID 127 (I): C 174.799 174.799 175.036 -0.237 RESID 127 (I): CA 59.891 59.891 59.251 0.640 RESID 127 (I): CB 39.772 39.772 39.482 0.290 RESID 128 (S): N 122.400 122.400 123.333 -0.933 RESID 128 (S): HA 5.580 5.580 4.735 0.845 RESID 128 (S): C 172.763 172.763 174.157 -1.394 RESID 128 (S): CA 56.187 56.187 57.536 -1.349 RESID 128 (S): CB 66.656 66.656 64.767 1.889 RESID 129 (S): N 113.947 113.947 116.130 -2.183 RESID 129 (S): HA 5.704 5.704 5.137 0.567 RESID 129 (S): C 172.571 172.571 173.252 -0.681 RESID 129 (S): CA 55.889 55.889 57.992 -2.103 RESID 129 (S): CB 66.425 66.425 66.726 -0.301 RESID 130 (K): N 117.050 117.050 125.883 -8.833 RESID 130 (K): HA 3.882 3.882 4.871 -0.989 RESID 130 (K): C 174.646 174.646 175.732 -1.086 RESID 130 (K): CA 55.295 55.295 54.981 0.313 RESID 130 (K): CB 35.341 35.341 35.523 -0.181 RESID 131 (S): N 122.397 122.397 121.409 0.988 RESID 131 (S): HA 4.468 4.468 4.556 -0.088 RESID 131 (S): C 172.284 172.284 174.354 -2.070 RESID 131 (S): CA 59.160 59.160 59.093 0.067 RESID 131 (S): CB 63.528 63.528 62.795 0.733 RESID 132 (V): N 110.802 110.802 128.216 -17.414 RESID 132 (V): HA 4.664 4.664 4.191 0.472 RESID 132 (V): C 174.298 174.298 174.916 -0.618 RESID 132 (V): CA 58.311 58.311 60.882 -2.571 RESID 132 (V): CB 36.268 36.268 35.178 1.090 RESID 133 (D): N 120.638 120.638 128.533 -7.895 RESID 133 (D): HA 4.669 4.669 4.819 -0.150 RESID 133 (D): C 175.097 175.097 175.595 -0.498 RESID 133 (D): CA 53.626 53.626 53.030 0.596 RESID 133 (D): CB 41.293 41.293 39.835 1.458 RESID 134 (F): N 124.955 124.955 121.752 3.203 RESID 134 (F): HA 5.197 5.197 5.206 -0.009 RESID 134 (F): CA 53.945 53.945 53.899 0.046 RESID 134 (F): CB 41.914 41.914 39.122 2.792 RESID 135 (P): HA 4.156 4.156 4.306 -0.150 RESID 135 (P): C 176.345 176.345 176.855 -0.510 RESID 135 (P): CA 64.849 64.849 63.574 1.275 RESID 135 (P): CB 31.656 31.656 31.990 -0.334 RESID 136 (E): N 114.527 114.527 117.084 -2.557 RESID 136 (E): HA 3.775 3.775 3.956 -0.181 RESID 136 (E): C 175.166 175.166 175.390 -0.224 RESID 136 (E): CA 57.898 57.898 56.566 1.333 RESID 136 (E): CB 29.097 29.097 29.177 -0.080 RESID 137 (Y): N 117.394 117.394 117.225 0.169 RESID 137 (Y): HA 4.508 4.508 4.538 -0.030 RESID 137 (Y): CA 55.684 55.684 55.903 -0.219 RESID 137 (Y): CB 39.825 39.825 40.922 -1.097 RESID 139 (P): HA 4.302 4.302 4.630 -0.328 RESID 139 (P): C 175.921 175.921 175.945 -0.024 RESID 139 (P): CA 63.487 63.487 62.571 0.916 RESID 139 (P): CB 31.420 31.420 33.375 -1.955 RESID 140 (S): N 120.624 120.624 112.798 7.826 RESID 140 (S): HA 4.801 4.801 4.768 0.033 RESID 140 (S): C 174.609 174.609 174.478 0.131 RESID 140 (S): CA 56.170 56.170 57.527 -1.357 RESID 140 (S): CB 66.261 66.261 65.150 1.111 RESID 141 (S): N 114.421 114.421 115.213 -0.792 RESID 141 (S): HA 3.930 3.930 4.537 -0.607 RESID 141 (S): C 175.136 175.136 175.353 -0.217 RESID 141 (S): CA 59.248 59.248 59.787 -0.539 RESID 141 (S): CB 62.890 62.890 63.174 -0.284 RESID 142 (N): N 117.111 117.111 118.777 -1.666 RESID 142 (N): HA 4.138 4.138 4.442 -0.304 RESID 142 (N): C 173.560 173.560 174.590 -1.030 RESID 142 (N): CA 54.284 54.284 54.936 -0.652 RESID 142 (N): CB 38.419 38.419 38.925 -0.506 RESID 143 (Y): N 113.817 113.817 117.551 -3.734 RESID 143 (Y): HA 4.667 4.667 4.952 -0.285 RESID 143 (Y): C 175.094 175.094 174.204 0.890 RESID 143 (Y): CA 54.238 54.238 56.771 -2.533 RESID 143 (Y): CB 41.456 41.456 40.330 1.126 RESID 144 (I): N 123.405 123.405 123.838 -0.433 RESID 144 (I): HA 3.986 3.986 4.657 -0.670 RESID 144 (I): C 174.733 174.733 175.634 -0.901 RESID 144 (I): CA 60.407 60.407 58.996 1.411 RESID 144 (I): CB 38.228 38.228 39.969 -1.742 RESID 145 (R): N 129.790 129.790 131.112 -1.322 RESID 145 (R): HA 4.949 4.949 4.668 0.281 RESID 145 (R): C 176.201 176.201 176.677 -0.476 RESID 145 (R): CA 52.885 52.885 56.599 -3.714 RESID 145 (R): CB 26.459 26.459 29.383 -2.924 RESID 146 (G): N 117.026 117.026 114.190 2.836 RESID 146 (G): C 171.220 171.220 173.759 -2.539 RESID 146 (G): CA 43.501 43.501 45.190 -1.689 RESID 147 (Y): N 119.717 119.717 126.926 -7.209 RESID 147 (Y): HA 4.265 4.265 4.313 -0.048 RESID 147 (Y): C 172.951 172.951 174.920 -1.969 RESID 147 (Y): CA 58.658 58.658 56.750 1.908 RESID 147 (Y): CB 42.261 42.261 36.852 5.409 RESID 148 (N): N 126.464 126.464 123.965 2.499 RESID 148 (N): HA 5.002 5.002 4.676 0.326 RESID 148 (N): C 175.217 175.217 174.487 0.730 RESID 148 (N): CA 52.824 52.824 51.737 1.087 RESID 148 (N): CB 37.764 37.764 37.873 -0.109 RESID 149 (H): N 125.914 125.914 124.131 1.783 RESID 149 (H): HA 4.493 4.493 4.529 -0.036 RESID 149 (H): CA 57.073 57.073 57.206 -0.133 RESID 149 (H): CB 28.008 28.008 29.263 -1.255 RESID 150 (P): HA 4.006 4.006 4.216 -0.210 RESID 150 (P): C 174.161 174.161 175.988 -1.827 RESID 150 (P): CA 65.224 65.224 64.250 0.974 RESID 150 (P): CB 29.640 29.640 29.832 -0.192 RESID 151 (C): N 118.319 118.319 116.620 1.699 RESID 151 (C): HA 4.915 4.915 4.676 0.239 RESID 151 (C): C 172.580 172.580 174.115 -1.535 RESID 151 (C): CA 55.904 55.904 56.287 -0.383 RESID 151 (C): CB 30.326 30.326 30.433 -0.107 RESID 152 (G): N 104.204 104.204 106.860 -2.656 RESID 152 (G): C 171.543 171.543 172.029 -0.486 RESID 152 (G): CA 45.960 45.960 45.927 0.033 RESID 153 (F): N 117.126 117.126 120.755 -3.629 RESID 153 (F): HA 5.329 5.329 4.904 0.425 RESID 153 (F): C 174.018 174.018 173.306 0.712 RESID 153 (F): CA 55.592 55.592 58.055 -2.463 RESID 153 (F): CB 42.285 42.285 41.961 0.324 RESID 154 (V): N 123.983 123.983 122.883 1.100 RESID 154 (V): HA 4.663 4.663 4.747 -0.084 RESID 154 (V): C 175.657 175.657 173.764 1.893 RESID 154 (V): CA 61.516 61.516 59.841 1.675 RESID 154 (V): CB 32.126 32.126 35.163 -3.037 RESID 155 (C): N 125.801 125.801 127.013 -1.212 RESID 155 (C): HA 5.249 5.249 5.154 0.095 RESID 155 (C): C 173.181 173.181 174.199 -1.018 RESID 155 (C): CA 56.088 56.088 57.140 -1.052 RESID 155 (C): CB 29.671 29.671 28.640 1.030 RESID 156 (S): N 118.541 118.541 122.171 -3.630 RESID 156 (S): HA 5.217 5.217 5.285 -0.068 RESID 156 (S): CA 56.150 56.150 55.902 0.248 RESID 156 (S): CB 63.146 63.146 64.403 -1.257 RESID 157 (P): HA 4.787 4.787 4.229 0.557 RESID 157 (P): C 177.207 177.207 176.374 0.833 RESID 157 (P): CA 62.404 62.404 63.476 -1.072 RESID 157 (P): CB 31.574 31.574 31.805 -0.231 RESID 158 (M): N 124.337 124.337 123.462 0.875 RESID 158 (M): HA 4.137 4.137 4.450 -0.313 RESID 158 (M): C 177.137 177.137 178.291 -1.154 RESID 158 (M): CA 55.442 55.442 53.471 1.971 RESID 158 (M): CB 31.358 31.358 32.755 -1.397 RESID 159 (E): N 127.758 127.758 120.735 7.023 RESID 159 (E): HA 3.770 3.770 4.158 -0.388 RESID 159 (E): C 178.075 178.075 176.928 1.147 RESID 159 (E): CA 59.796 59.796 59.056 0.740 RESID 159 (E): CB 28.778 28.778 29.625 -0.847 RESID 160 (E): N 114.635 114.635 117.421 -2.786 RESID 160 (E): HA 4.011 4.011 4.558 -0.547 RESID 160 (E): C 176.361 176.361 176.492 -0.131 RESID 160 (E): CA 57.112 57.112 55.343 1.769 RESID 160 (E): CB 28.931 28.931 28.691 0.240 RESID 161 (N): N 112.561 112.561 118.694 -6.133 RESID 161 (N): HA 4.666 4.666 4.501 0.165 RESID 161 (N): CA 50.668 50.668 57.820 -7.152 RESID 161 (N): CB 37.895 37.895 35.346 2.549 RESID 162 (P): HA 3.656 3.656 4.390 -0.734 RESID 162 (P): C 175.517 175.517 177.162 -1.645 RESID 162 (P): CA 63.654 63.654 64.853 -1.199 RESID 162 (P): CB 31.431 31.431 31.507 -0.076 RESID 163 (A): N 119.302 119.302 120.772 -1.470 RESID 163 (A): HA 4.138 4.138 4.217 -0.079 RESID 163 (A): C 175.884 175.884 175.583 0.301 RESID 163 (A): CA 52.124 52.124 52.843 -0.719 RESID 163 (A): CB 18.183 18.183 20.679 -2.496 RESID 164 (Y): N 117.746 117.746 114.839 2.907 RESID 164 (Y): HA 4.903 4.903 4.904 -0.001 RESID 164 (Y): C 175.333 175.333 173.957 1.376 RESID 164 (Y): CA 53.047 53.047 57.219 -4.172 RESID 164 (Y): CB 40.030 40.030 42.498 -2.468 RESID 165 (S): N 113.196 113.196 116.540 -3.344 RESID 165 (S): HA 5.198 5.198 5.014 0.184 RESID 165 (S): C 173.920 173.920 172.745 1.175 RESID 165 (S): CA 58.270 58.270 56.481 1.789 RESID 165 (S): CB 66.644 66.644 66.210 0.434 RESID 166 (K): N 124.211 124.211 127.361 -3.150 RESID 166 (K): HA 4.467 4.467 4.610 -0.143 RESID 166 (K): C 174.470 174.470 175.136 -0.666 RESID 166 (K): CA 55.851 55.851 54.398 1.453 RESID 166 (K): CB 32.848 32.848 32.652 0.196 RESID 167 (L): N 129.203 129.203 130.814 -1.611 RESID 167 (L): HA 5.217 5.217 4.532 0.685 RESID 167 (L): C 174.058 174.058 174.340 -0.282 RESID 167 (L): CA 52.767 52.767 54.193 -1.426 RESID 167 (L): CB 43.964 43.964 42.316 1.648 RESID 168 (V): N 125.520 125.520 126.234 -0.714 RESID 168 (V): HA 4.808 4.808 5.031 -0.223 RESID 168 (V): C 173.878 173.878 172.916 0.962 RESID 168 (V): CA 60.375 60.375 59.330 1.045 RESID 168 (V): CB 33.519 33.519 34.904 -1.385 RESID 169 (M): N 127.688 127.688 126.607 1.081 RESID 169 (M): HA 5.230 5.230 4.736 0.494 RESID 169 (M): C 173.811 173.811 173.504 0.307 RESID 169 (M): CA 52.459 52.459 53.962 -1.503 RESID 169 (M): CB 36.031 36.031 36.969 -0.938 RESID 170 (F): N 122.586 122.586 121.518 1.068 RESID 170 (F): HA 5.822 5.822 5.752 0.070 RESID 170 (F): C 175.993 175.993 174.633 1.360 RESID 170 (F): CA 56.405 56.405 55.776 0.629 RESID 170 (F): CB 41.772 41.772 42.440 -0.668 RESID 171 (V): N 123.507 123.507 120.165 3.342 RESID 171 (V): HA 4.147 4.147 4.558 -0.411 RESID 171 (V): C 173.402 173.402 173.827 -0.425 RESID 171 (V): CA 61.800 61.800 60.817 0.983 RESID 171 (V): CB 35.886 35.886 35.902 -0.016 RESID 172 (Q): N 134.714 134.714 126.807 7.907 RESID 172 (Q): HA 3.104 3.104 4.915 -1.811 RESID 172 (Q): C 173.141 173.141 175.062 -1.921 RESID 172 (Q): CA 54.422 54.422 53.638 0.784 RESID 172 (Q): CB 30.103 30.103 29.242 0.861 RESID 173 (T): N 120.184 120.184 118.301 1.883 RESID 173 (T): HA 3.609 3.609 4.127 -0.518 RESID 173 (T): C 171.989 171.989 174.286 -2.297 RESID 173 (T): CA 62.952 62.952 64.619 -1.667 RESID 173 (T): CB 71.553 71.553 69.057 2.496 RESID 174 (E): N 128.268 128.268 124.873 3.395 RESID 174 (E): HA 4.514 4.514 3.057 1.457 RESID 174 (E): C 175.466 175.466 176.150 -0.684 RESID 174 (E): CA 54.671 54.671 56.983 -2.312 RESID 174 (E): CB 30.415 30.415 30.013 0.402 RESID 175 (M): N 124.587 124.587 115.746 8.841 RESID 175 (M): HA 5.188 5.188 4.133 1.055 RESID 175 (M): C 176.764 176.764 176.030 0.734 RESID 175 (M): CA 56.076 56.076 55.762 0.314 RESID 175 (M): CB 31.805 31.805 30.828 0.977 RESID 176 (R): N 110.921 110.921 118.400 -7.479 RESID 176 (R): HA 3.997 3.997 4.245 -0.248 RESID 176 (R): C 176.168 176.168 176.001 0.167 RESID 176 (R): CA 57.217 57.217 56.780 0.437 RESID 176 (R): CB 27.100 27.100 29.338 -2.238 RESID 177 (G): N 108.697 108.697 108.767 -0.070 RESID 177 (G): CA 45.863 45.863 44.183 1.680 RESID 178 (K): HA 4.269 4.269 4.431 -0.162 RESID 178 (K): C 175.891 175.891 175.435 0.456 RESID 178 (K): CA 55.359 55.359 55.738 -0.379 RESID 178 (K): CB 31.405 31.405 30.384 1.021 RESID 179 (L): N 122.466 122.466 122.969 -0.503 RESID 179 (L): HA 3.824 3.824 4.719 -0.895 RESID 179 (L): C 176.402 176.402 176.594 -0.192 RESID 179 (L): CA 54.452 54.452 53.790 0.662 RESID 179 (L): CB 42.189 42.189 44.015 -1.826 RESID 180 (S): N 121.212 121.212 115.968 5.244 RESID 180 (S): HA 4.867 4.867 4.979 -0.112 RESID 180 (S): CA 55.597 55.597 56.077 -0.480 RESID 180 (S): CB 63.301 63.301 64.283 -0.982 RESID 182 (S): HA 4.118 4.118 4.373 -0.255 RESID 182 (S): C 176.696 176.696 176.268 0.428 RESID 182 (S): CA 60.481 60.481 61.146 -0.665 RESID 182 (S): CB 62.955 62.955 62.583 0.372 RESID 183 (I): N 122.305 122.305 121.664 0.641 RESID 183 (I): HA 3.900 3.900 3.988 -0.088 RESID 183 (I): C 179.089 179.089 177.670 1.419 RESID 183 (I): CA 63.013 63.013 61.667 1.345 RESID 183 (I): CB 36.898 36.898 37.370 -0.471 RESID 184 (I): N 122.697 122.697 121.480 1.217 RESID 184 (I): HA 3.627 3.627 3.696 -0.069 RESID 184 (I): C 177.709 177.709 177.896 -0.187 RESID 184 (I): CA 64.723 64.723 66.085 -1.361 RESID 184 (I): CB 37.561 37.561 37.874 -0.313 RESID 185 (E): N 118.506 118.506 118.630 -0.124 RESID 185 (E): HA 3.890 3.890 4.129 -0.239 RESID 185 (E): C 178.186 178.186 177.616 0.570 RESID 185 (E): CA 58.762 58.762 59.149 -0.387 RESID 185 (E): CB 29.171 29.171 29.133 0.038 RESID 186 (K): N 114.808 114.808 115.682 -0.874 RESID 186 (K): HA 4.187 4.187 4.388 -0.201 RESID 186 (K): C 178.163 178.163 178.517 -0.354 RESID 186 (K): CA 57.803 57.803 58.151 -0.348 RESID 186 (K): CB 32.701 32.701 33.029 -0.328 RESID 187 (T): N 111.954 111.954 116.112 -4.158 RESID 187 (T): HA 4.270 4.270 4.093 0.177 RESID 187 (T): C 175.235 175.235 176.545 -1.310 RESID 187 (T): CA 63.578 63.578 65.206 -1.628 RESID 187 (T): CB 70.026 70.026 68.955 1.071 RESID 188 (M): N 120.527 120.527 119.344 1.183 RESID 188 (M): HA 4.202 4.202 4.507 -0.305 RESID 188 (M): CA 58.468 58.468 58.806 -0.338 RESID 188 (M): CB 28.241 28.241 28.598 -0.357 RESID 189 (P): HA 4.652 4.652 4.215 0.437 RESID 189 (P): C 177.602 177.602 178.822 -1.220 RESID 189 (P): CA 66.804 66.804 66.284 0.520 RESID 189 (P): CB 30.449 30.449 31.029 -0.580 RESID 190 (S): N 110.900 110.900 112.479 -1.579 RESID 190 (S): HA 3.977 3.977 4.277 -0.300 RESID 190 (S): C 175.984 175.984 176.439 -0.455 RESID 190 (S): CA 61.750 61.750 61.402 0.348 RESID 190 (S): CB 62.325 62.325 62.797 -0.471 RESID 191 (N): N 121.031 121.031 121.265 -0.234 RESID 191 (N): HA 4.272 4.272 4.593 -0.321 RESID 191 (N): C 178.275 178.275 177.419 0.856 RESID 191 (N): CA 55.483 55.483 55.349 0.134 RESID 191 (N): CB 36.791 36.791 38.429 -1.638 RESID 192 (L): N 121.382 121.382 119.976 1.406 RESID 192 (L): HA 4.143 4.143 4.390 -0.247 RESID 192 (L): C 178.225 178.225 179.120 -0.895 RESID 192 (L): CA 57.525 57.525 58.036 -0.511 RESID 192 (L): CB 39.718 39.718 42.086 -2.368 RESID 193 (V): N 118.953 118.953 116.169 2.784 RESID 193 (V): HA 3.461 3.461 3.617 -0.156 RESID 193 (V): C 177.582 177.582 177.627 -0.045 RESID 193 (V): CA 66.785 66.785 66.298 0.487 RESID 193 (V): CB 31.452 31.452 31.367 0.085 RESID 194 (N): N 115.355 115.355 118.966 -3.611 RESID 194 (N): HA 4.319 4.319 4.478 -0.159 RESID 194 (N): C 176.538 176.538 177.486 -0.948 RESID 194 (N): CA 55.552 55.552 56.494 -0.942 RESID 194 (N): CB 37.290 37.290 38.786 -1.496 RESID 195 (F): N 120.561 120.561 119.987 0.574 RESID 195 (F): HA 4.430 4.430 4.481 -0.051 RESID 195 (F): C 176.703 176.703 178.223 -1.520 RESID 195 (F): CA 61.565 61.565 61.996 -0.431 RESID 195 (F): CB 37.876 37.876 39.118 -1.242 RESID 196 (I): N 118.417 118.417 119.079 -0.662 RESID 196 (I): HA 3.456 3.456 3.947 -0.491 RESID 196 (I): C 178.123 178.123 177.401 0.722 RESID 196 (I): CA 62.749 62.749 64.335 -1.585 RESID 196 (I): CB 34.434 34.434 38.033 -3.599 RESID 197 (L): N 118.857 118.857 121.984 -3.127 RESID 197 (L): HA 3.774 3.774 3.919 -0.145 RESID 197 (L): C 179.890 179.890 178.555 1.335 RESID 197 (L): CA 57.945 57.945 58.555 -0.610 RESID 197 (L): CB 39.785 39.785 41.474 -1.689 RESID 198 (N): N 119.506 119.506 117.810 1.696 RESID 198 (N): HA 4.525 4.525 4.593 -0.068 RESID 198 (N): C 177.919 177.919 176.930 0.989 RESID 198 (N): CA 55.340 55.340 56.310 -0.970 RESID 198 (N): CB 37.134 37.134 37.423 -0.289 RESID 199 (A): N 126.144 126.144 123.479 2.665 RESID 199 (A): HA 2.786 2.786 3.030 -0.244 RESID 199 (A): C 178.158 178.158 179.477 -1.319 RESID 199 (A): CA 54.439 54.439 54.250 0.189 RESID 199 (A): CB 15.862 15.862 18.505 -2.643 RESID 200 (K): N 116.813 116.813 118.866 -2.053 RESID 200 (K): HA 3.363 3.363 3.918 -0.555 RESID 200 (K): C 178.280 178.280 179.118 -0.838 RESID 200 (K): CA 59.678 59.678 59.371 0.307 RESID 200 (K): CB 31.679 31.679 32.064 -0.385 RESID 201 (D): N 117.272 117.272 118.449 -1.177 RESID 201 (D): HA 4.304 4.304 4.520 -0.216 RESID 201 (D): C 179.052 179.052 178.404 0.648 RESID 201 (D): CA 56.524 56.524 57.028 -0.504 RESID 201 (D): CB 40.353 40.353 41.261 -0.908 RESID 202 (G): N 109.550 109.550 108.648 0.902 RESID 202 (G): C 176.028 176.028 175.741 0.287 RESID 202 (G): CA 46.636 46.636 45.926 0.710 RESID 203 (I): N 121.798 121.798 121.692 0.106 RESID 203 (I): HA 2.838 2.838 3.804 -0.966 RESID 203 (I): C 176.415 176.415 177.178 -0.763 RESID 203 (I): CA 62.922 62.922 62.953 -0.031 RESID 203 (I): CB 36.512 36.512 38.261 -1.749 RESID 204 (K): N 121.333 121.333 118.809 2.524 RESID 204 (K): HA 3.814 3.814 4.142 -0.328 RESID 204 (K): C 177.319 177.319 178.572 -1.253 RESID 204 (K): CA 57.584 57.584 58.372 -0.788 RESID 204 (K): CB 31.693 31.693 32.275 -0.582 RESID 205 (A): N 119.976 119.976 123.512 -3.536 RESID 205 (A): HA 4.141 4.141 3.934 0.207 RESID 205 (A): C 177.475 177.475 178.696 -1.221 RESID 205 (A): CA 52.217 52.217 54.818 -2.601 RESID 205 (A): CB 18.558 18.558 18.024 0.534 RESID 206 (H): N 118.355 118.355 116.507 1.848 RESID 206 (H): HA 4.370 4.370 4.403 -0.033 RESID 206 (H): C 174.923 174.923 178.428 -3.505 RESID 206 (H): CA 56.585 56.585 60.522 -3.937 RESID 206 (H): CB 30.425 30.425 30.019 0.406 RESID 207 (R): N 123.431 123.431 119.119 4.312 RESID 207 (R): HA 4.171 4.171 4.437 -0.266 RESID 207 (R): C 175.670 175.670 176.378 -0.708 RESID 207 (R): CA 55.322 55.322 57.134 -1.812 RESID 207 (R): CB 30.351 30.351 30.710 -0.359 RESID 208 (T): N 117.776 117.776 117.374 0.402 RESID 208 (T): HA 4.409 4.409 4.578 -0.169 RESID 208 (T): CA 59.768 59.768 60.530 -0.762 RESID 208 (T): CB 69.162 69.162 68.685 0.477 RESID 209 (P): C 176.817 176.817 176.115 0.702 RESID 209 (P): CA 63.045 63.045 63.450 -0.406 RESID 209 (P): CB 31.640 31.640 29.811 1.829 RESID 210 (S): N 116.105 116.105 114.971 1.134 RESID 210 (S): HA 4.267 4.267 4.507 -0.240 RESID 210 (S): C 174.635 174.635 175.425 -0.790 RESID 210 (S): CA 58.149 58.149 57.231 0.917 RESID 210 (S): CB 63.472 63.472 63.126 0.346 RESID 211 (R): N 122.951 122.951 120.783 2.168 RESID 211 (R): HA 4.482 4.482 4.383 0.099 RESID 211 (R): C 176.038 176.038 176.754 -0.716 RESID 211 (R): CA 55.650 55.650 56.955 -1.305 RESID 211 (R): CB 30.351 30.351 29.765 0.586 RESID 212 (R): N 121.966 121.966 118.759 3.207 RESID 212 (R): HA 4.139 4.139 4.235 -0.096 RESID 212 (R): C 176.569 176.569 177.586 -1.017 RESID 212 (R): CA 56.022 56.022 57.417 -1.395 RESID 212 (R): CB 30.309 30.309 30.072 0.237 RESID 213 (G): N 109.756 109.756 108.703 1.053 RESID 213 (G): C 173.529 173.529 173.120 0.409 RESID 213 (G): CA 44.745 44.745 44.169 0.576 RESID 214 (F): N 119.740 119.740 123.961 -4.221 RESID 214 (F): HA 4.433 4.433 4.409 0.024 RESID 214 (F): CA 57.261 57.261 58.286 -1.025 RESID 214 (F): CB 39.163 39.163 39.057 0.106 RESID 216 (H): C 173.710 173.710 173.679 0.031 RESID 216 (H): CA 55.699 55.699 56.084 -0.385 RESID 216 (H): CB 30.267 30.267 30.183 0.084 RESID 217 (N): N 125.295 125.295 122.551 2.744 RESID 217 (N): HA 4.392 4.392 4.926 -0.534 RESID 217 (N): C 176.190 176.190 176.723 -0.533 RESID 217 (N): CA 54.567 54.567 53.790 0.777 RESID 217 (N): CB 40.400 40.400 37.993 2.407 RESID 218 (S): N 115.420 115.420 118.579 -3.159 RESID 218 (S): HA 4.155 4.155 4.015 0.140 RESID 218 (S): CA 58.189 58.189 62.029 -3.840 RESID 218 (S): CB 63.538 63.538 63.551 -0.013 N HA C CA CB H RESID 3 (F): 0.571 0.054 -0.164 -0.712 -0.390 ----- RESID 4 (K): -1.884 0.054 0.322 -0.982 -1.236 ----- RESID 5 (A): 1.022 0.009 0.804 -0.667 -0.599 ----- RESID 6 (I): 2.898 -0.269 1.456 0.911 0.679 ----- RESID 7 (A): 1.518 -0.335 -0.179 -0.338 -2.491 ----- RESID 8 (Q): -1.332 0.461 0.118 -0.384 -0.628 ----- RESID 9 (Q): 1.968 -0.193 0.656 0.464 -0.763 ----- RESID 10 (T): 0.542 -0.580 -0.738 0.548 -1.392 ----- RESID 11 (A): 0.160 -0.027 1.296 -0.508 -0.587 ----- RESID 12 (Q): 0.036 -0.138 0.857 -0.033 -0.432 ----- RESID 13 (E): 1.334 -0.173 -0.158 0.466 -1.444 ----- RESID 14 (V): -0.281 -0.588 -0.545 1.241 -0.767 ----- RESID 15 (L): 0.233 -0.317 1.440 0.614 -0.780 ----- RESID 16 (G): 0.357 ----- 2.371 0.345 ----- ----- RESID 17 (Y): 5.945 0.119 0.763 -0.527 -3.888 ----- RESID 18 (N): -3.302 -0.470 -0.023 0.326 1.040 ----- RESID 19 (R): -0.144 -0.347 -0.143 0.417 -0.177 ----- RESID 20 (D): -1.888 -0.057 2.404 -0.492 -1.097 ----- RESID 21 (T): 2.632 1.074 1.725 0.437 0.538 ----- RESID 22 (S): -2.541 0.704 0.033 0.322 0.614 ----- RESID 23 (G): 2.627 ----- 0.360 -0.305 ----- ----- RESID 24 (W): 3.089 -0.907 1.297 2.582 -0.844 ----- RESID 25 (K): 5.411 0.010 1.115 -2.007 -1.754 ----- RESID 26 (V): 1.840 -0.545 1.034 1.655 -0.559 ----- RESID 27 (V): -1.575 0.169 0.896 -0.778 -0.365 ----- RESID 28 (K): -1.111 -0.200 -0.991 1.279 2.147 ----- RESID 29 (T): 4.730 0.008 0.770 -0.027 -1.326 ----- RESID 30 (S): 1.129 -0.055 -1.077 -1.370 0.043 ----- RESID 31 (K): 5.618 -0.134 ----- 0.624 -4.493 ----- RESID 32 (K): ----- -0.739 1.922 0.695 -4.423 ----- RESID 33 (I): 10.898 -0.569 1.595 0.463 -3.769 ----- RESID 34 (T): 0.811 0.322 0.028 0.026 0.600 ----- RESID 35 (V): -2.341 0.406 -0.024 -0.156 1.315 ----- RESID 36 (S): 0.299 1.081 -1.304 0.614 2.544 ----- RESID 37 (S): -7.012 0.756 -0.401 -1.361 3.751 ----- RESID 38 (K): -8.637 -0.288 -0.401 -0.649 -0.342 ----- RESID 39 (A): 3.270 -0.416 1.722 1.208 -3.199 ----- RESID 40 (S): -4.419 -0.393 -0.274 -2.004 -1.001 ----- RESID 41 (R): 6.930 0.341 0.506 -3.001 1.799 ----- RESID 42 (K): -1.879 -0.100 0.369 -1.216 0.202 ----- RESID 43 (F): -0.398 0.044 -1.379 -2.585 -3.252 ----- RESID 44 (H): -5.461 0.245 -0.609 -1.827 -0.733 ----- RESID 45 (G): 3.544 ----- -1.271 -0.390 ----- ----- RESID 46 (N): 2.100 0.132 -0.477 0.495 -0.974 ----- RESID 47 (L): 1.555 -0.075 -0.221 -0.450 -1.801 ----- RESID 48 (Y): 0.261 0.192 0.069 0.726 1.658 ----- RESID 49 (R): -3.032 -0.395 0.656 -0.298 -0.183 ----- RESID 50 (V): 4.067 0.583 -1.040 -0.077 -1.680 ----- RESID 51 (E): -1.685 0.680 0.101 -1.379 1.586 ----- RESID 52 (G): -4.171 ----- -2.215 -0.206 ----- ----- RESID 53 (I): -5.182 0.133 0.692 -2.615 -0.203 ----- RESID 54 (I): -2.307 0.155 ----- -3.614 0.899 ----- RESID 55 (P): ----- ----- -2.026 -0.922 -3.099 ----- RESID 56 (E): 3.133 0.134 -0.135 -0.705 1.456 ----- RESID 57 (S): 3.866 -0.703 ----- 0.409 -0.094 ----- RESID 58 (P): ----- ----- 2.018 0.342 -1.307 ----- RESID 59 (A): 0.172 0.374 0.271 0.497 -0.434 ----- RESID 60 (K): 0.869 -0.132 0.182 -0.088 -0.615 ----- RESID 61 (L): 0.395 -0.073 -0.722 -1.403 -0.903 ----- RESID 62 (S): 1.198 -0.136 0.094 1.332 0.631 ----- RESID 63 (D): 0.877 -0.007 0.248 1.391 -0.044 ----- RESID 64 (F): 1.849 -1.218 -0.078 1.319 -0.519 ----- RESID 65 (L): -1.052 -0.320 0.251 2.023 2.369 ----- RESID 66 (Y): 0.853 0.386 0.436 -1.706 1.962 ----- RESID 67 (Q): 3.625 0.034 3.388 -0.858 -1.806 ----- RESID 68 (T): -2.373 0.305 3.628 1.531 0.840 ----- RESID 69 (G): 1.120 ----- 1.659 2.351 ----- ----- RESID 70 (D): 2.047 0.442 0.786 -0.974 1.392 ----- RESID 71 (R): 1.792 1.254 0.012 -1.790 -0.044 ----- RESID 72 (I): -1.815 -0.397 0.461 0.420 -0.295 ----- RESID 73 (T): -1.851 -0.247 -0.869 -0.649 -1.650 ----- RESID 74 (W): -4.512 0.002 0.380 -1.277 0.980 ----- RESID 75 (D): 2.105 -0.282 -1.213 -2.279 -5.245 ----- RESID 76 (K): 2.420 -0.304 -0.097 -0.883 -2.743 ----- RESID 77 (S): -0.193 -0.264 0.352 1.815 -1.262 ----- RESID 78 (L): -2.508 0.334 0.009 -1.305 1.029 ----- RESID 79 (Q): -2.758 -0.071 0.140 0.719 -1.027 ----- RESID 80 (V): 1.141 -0.158 -0.377 -0.026 2.410 ----- RESID 81 (Y): 1.349 -0.366 -2.097 1.890 -2.796 ----- RESID 82 (N): -3.315 0.020 0.094 -2.077 -1.050 ----- RESID 83 (M): -0.153 0.132 -1.134 0.892 -0.532 ----- RESID 84 (V): -4.897 0.226 -0.919 -2.888 0.046 ----- RESID 85 (H): -1.556 -0.200 -1.157 2.052 2.039 ----- RESID 86 (R): 5.385 0.194 -1.585 0.016 -1.290 ----- RESID 87 (I): 5.116 -0.056 -0.706 1.363 0.479 ----- RESID 88 (D): -3.361 -0.218 ----- 0.608 -2.951 ----- RESID 89 (S): ----- -0.216 1.239 1.898 -0.548 ----- RESID 90 (D): 5.318 0.132 0.333 1.594 2.354 ----- RESID 91 (T): -1.015 0.682 1.953 -0.578 -1.420 ----- RESID 92 (F): -0.892 0.118 -3.125 -0.164 -1.892 ----- RESID 93 (I): -0.469 0.119 -0.137 -2.030 -4.043 ----- RESID 94 (C): 5.020 0.315 -1.343 -0.238 2.059 ----- RESID 95 (H): 1.646 0.800 -0.393 -1.632 5.884 ----- RESID 96 (T): -1.340 0.212 0.726 -0.313 1.363 ----- RESID 97 (I): -7.077 0.175 2.163 0.154 4.169 ----- RESID 98 (T): -1.444 -0.063 0.599 2.387 -0.545 ----- RESID 99 (Q): -8.706 -0.415 0.439 0.015 -0.933 ----- RESID 100 (S): -1.623 -0.068 0.476 -0.332 2.400 ----- RESID 101 (F): 2.844 -0.255 0.481 0.999 0.159 ----- RESID 102 (A): -6.533 -0.145 0.952 1.068 0.874 ----- RESID 103 (V): 1.989 -0.192 -0.461 -2.540 0.052 ----- RESID 104 (G): 4.738 ----- -0.940 -1.163 ----- ----- RESID 105 (S): -1.593 -0.440 0.378 -0.376 -0.982 ----- RESID 106 (I): 2.721 -0.116 0.757 0.530 -3.044 ----- RESID 107 (S): 1.950 -0.269 ----- 2.139 -1.556 ----- RESID 108 (P): ----- 0.010 -6.043 0.470 -0.670 ----- RESID 109 (R): 4.925 -1.045 1.720 -2.146 0.894 ----- RESID 110 (D): -4.370 0.452 -2.307 -2.337 2.871 ----- RESID 111 (F): -12.814 0.027 0.273 1.331 3.401 ----- RESID 112 (I): -2.611 -0.076 -0.831 -1.436 0.568 ----- RESID 113 (D): -2.799 0.310 -2.392 -1.466 1.939 ----- RESID 114 (L): -4.912 -0.053 -0.696 -1.562 1.034 ----- RESID 115 (V): 2.805 -0.528 0.070 1.744 -2.579 ----- RESID 116 (Y): -3.971 0.752 -0.548 -1.713 2.517 ----- RESID 117 (I): -3.874 0.281 ----- -3.527 2.294 ----- RESID 118 (K): ----- -0.688 -0.993 -0.368 -1.148 ----- RESID 119 (R): -1.782 -0.276 0.183 0.294 -0.564 ----- RESID 120 (Y): -4.692 0.138 0.280 -0.554 1.999 ----- RESID 121 (E): -8.564 0.149 -0.452 -1.111 1.138 ----- RESID 122 (G): -1.000 ----- 1.093 0.076 ----- ----- RESID 123 (N): -4.015 -0.535 -2.133 0.359 -4.755 ----- RESID 124 (M): -1.090 0.144 -0.033 -1.865 -3.429 ----- RESID 125 (N): 2.520 0.082 -0.778 -0.791 2.430 ----- RESID 126 (I): -4.374 0.354 2.116 0.960 -0.613 ----- RESID 127 (I): 6.825 0.001 -0.237 0.640 0.290 ----- RESID 128 (S): -0.933 0.845 -1.394 -1.349 1.889 ----- RESID 129 (S): -2.183 0.567 -0.681 -2.103 -0.301 ----- RESID 130 (K): -8.833 -0.989 -1.086 0.313 -0.181 ----- RESID 131 (S): 0.988 -0.088 -2.070 0.067 0.733 ----- RESID 132 (V): -17.414 0.472 -0.618 -2.571 1.090 ----- RESID 133 (D): -7.895 -0.150 -0.498 0.596 1.458 ----- RESID 134 (F): 3.203 -0.009 ----- 0.046 2.792 ----- RESID 135 (P): ----- -0.150 -0.510 1.275 -0.334 ----- RESID 136 (E): -2.557 -0.181 -0.224 1.333 -0.080 ----- RESID 137 (Y): 0.169 -0.030 ----- -0.219 -1.097 ----- RESID 139 (P): ----- -0.328 -0.024 0.916 -1.955 ----- RESID 140 (S): 7.826 0.033 0.131 -1.357 1.111 ----- RESID 141 (S): -0.792 -0.607 -0.217 -0.539 -0.284 ----- RESID 142 (N): -1.666 -0.304 -1.030 -0.652 -0.506 ----- RESID 143 (Y): -3.734 -0.285 0.890 -2.533 1.126 ----- RESID 144 (I): -0.433 -0.670 -0.901 1.411 -1.742 ----- RESID 145 (R): -1.322 0.281 -0.476 -3.714 -2.924 ----- RESID 146 (G): 2.836 ----- -2.539 -1.689 ----- ----- RESID 147 (Y): -7.209 -0.048 -1.969 1.908 5.409 ----- RESID 148 (N): 2.499 0.326 0.730 1.087 -0.109 ----- RESID 149 (H): 1.783 -0.036 ----- -0.133 -1.255 ----- RESID 150 (P): ----- -0.210 -1.827 0.974 -0.192 ----- RESID 151 (C): 1.699 0.239 -1.535 -0.383 -0.107 ----- RESID 152 (G): -2.656 ----- -0.486 0.033 ----- ----- RESID 153 (F): -3.629 0.425 0.712 -2.463 0.324 ----- RESID 154 (V): 1.100 -0.084 1.893 1.675 -3.037 ----- RESID 155 (C): -1.212 0.095 -1.018 -1.052 1.030 ----- RESID 156 (S): -3.630 -0.068 ----- 0.248 -1.257 ----- RESID 157 (P): ----- 0.557 0.833 -1.072 -0.231 ----- RESID 158 (M): 0.875 -0.313 -1.154 1.971 -1.397 ----- RESID 159 (E): 7.023 -0.388 1.147 0.740 -0.847 ----- RESID 160 (E): -2.786 -0.547 -0.131 1.769 0.240 ----- RESID 161 (N): -6.133 0.165 ----- -7.152 2.549 ----- RESID 162 (P): ----- -0.734 -1.645 -1.199 -0.076 ----- RESID 163 (A): -1.470 -0.079 0.301 -0.719 -2.496 ----- RESID 164 (Y): 2.907 -0.001 1.376 -4.172 -2.468 ----- RESID 165 (S): -3.344 0.184 1.175 1.789 0.434 ----- RESID 166 (K): -3.150 -0.143 -0.666 1.453 0.196 ----- RESID 167 (L): -1.611 0.685 -0.282 -1.426 1.648 ----- RESID 168 (V): -0.714 -0.223 0.962 1.045 -1.385 ----- RESID 169 (M): 1.081 0.494 0.307 -1.503 -0.938 ----- RESID 170 (F): 1.068 0.070 1.360 0.629 -0.668 ----- RESID 171 (V): 3.342 -0.411 -0.425 0.983 -0.016 ----- RESID 172 (Q): 7.907 -1.811 -1.921 0.784 0.861 ----- RESID 173 (T): 1.883 -0.518 -2.297 -1.667 2.496 ----- RESID 174 (E): 3.395 1.457 -0.684 -2.312 0.402 ----- RESID 175 (M): 8.841 1.055 0.734 0.314 0.977 ----- RESID 176 (R): -7.479 -0.248 0.167 0.437 -2.238 ----- RESID 177 (G): -0.070 ----- ----- 1.680 ----- ----- RESID 178 (K): ----- -0.162 0.456 -0.379 1.021 ----- RESID 179 (L): -0.503 -0.895 -0.192 0.662 -1.826 ----- RESID 180 (S): 5.244 -0.112 ----- -0.480 -0.982 ----- RESID 182 (S): ----- -0.255 0.428 -0.665 0.372 ----- RESID 183 (I): 0.641 -0.088 1.419 1.345 -0.471 ----- RESID 184 (I): 1.217 -0.069 -0.187 -1.361 -0.313 ----- RESID 185 (E): -0.124 -0.239 0.570 -0.387 0.038 ----- RESID 186 (K): -0.874 -0.201 -0.354 -0.348 -0.328 ----- RESID 187 (T): -4.158 0.177 -1.310 -1.628 1.071 ----- RESID 188 (M): 1.183 -0.305 ----- -0.338 -0.357 ----- RESID 189 (P): ----- 0.437 -1.220 0.520 -0.580 ----- RESID 190 (S): -1.579 -0.300 -0.455 0.348 -0.471 ----- RESID 191 (N): -0.234 -0.321 0.856 0.134 -1.638 ----- RESID 192 (L): 1.406 -0.247 -0.895 -0.511 -2.368 ----- RESID 193 (V): 2.784 -0.156 -0.045 0.487 0.085 ----- RESID 194 (N): -3.611 -0.159 -0.948 -0.942 -1.496 ----- RESID 195 (F): 0.574 -0.051 -1.520 -0.431 -1.242 ----- RESID 196 (I): -0.662 -0.491 0.722 -1.585 -3.599 ----- RESID 197 (L): -3.127 -0.145 1.335 -0.610 -1.689 ----- RESID 198 (N): 1.696 -0.068 0.989 -0.970 -0.289 ----- RESID 199 (A): 2.665 -0.244 -1.319 0.189 -2.643 ----- RESID 200 (K): -2.053 -0.555 -0.838 0.307 -0.385 ----- RESID 201 (D): -1.177 -0.216 0.648 -0.504 -0.908 ----- RESID 202 (G): 0.902 ----- 0.287 0.710 ----- ----- RESID 203 (I): 0.106 -0.966 -0.763 -0.031 -1.749 ----- RESID 204 (K): 2.524 -0.328 -1.253 -0.788 -0.582 ----- RESID 205 (A): -3.536 0.207 -1.221 -2.601 0.534 ----- RESID 206 (H): 1.848 -0.033 -3.505 -3.937 0.406 ----- RESID 207 (R): 4.312 -0.266 -0.708 -1.812 -0.359 ----- RESID 208 (T): 0.402 -0.169 ----- -0.762 0.477 ----- RESID 209 (P): ----- ----- 0.702 -0.406 1.829 ----- RESID 210 (S): 1.134 -0.240 -0.790 0.917 0.346 ----- RESID 211 (R): 2.168 0.099 -0.716 -1.305 0.586 ----- RESID 212 (R): 3.207 -0.096 -1.017 -1.395 0.237 ----- RESID 213 (G): 1.053 ----- 0.409 0.576 ----- ----- RESID 214 (F): -4.221 0.024 ----- -1.025 0.106 ----- RESID 216 (H): ----- ----- 0.031 -0.385 0.084 ----- RESID 217 (N): 2.744 -0.534 -0.533 0.777 2.407 ----- RESID 218 (S): -3.159 0.140 ----- -3.840 -0.013 ----- DATA CS_STAT_INFO N RMS: 3.784 ppm Count: 198 Average Difference: 0.229 +/- 3.786 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 207 Average Difference: 0.055 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.213 ppm Count: 197 Average Difference: 0.101 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 1.458 ppm Count: 214 Average Difference: 0.309 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 1.779 ppm Count: 202 Average Difference: 0.237 +/- 1.768 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 120.242 2.091 RESID 2 (D): HA 4.146 4.146 4.551 -0.405 RESID 2 (D): C 176.296 176.296 177.747 -1.451 RESID 2 (D): CA 52.151 52.151 55.289 -3.138 RESID 2 (D): CB 39.756 39.756 40.889 -1.133 RESID 3 (F): N 120.769 120.769 120.603 0.166 RESID 3 (F): HA 4.317 4.317 4.279 0.038 RESID 3 (F): C 177.588 177.588 176.614 0.974 RESID 3 (F): CA 60.179 60.179 60.890 -0.711 RESID 3 (F): CB 38.549 38.549 38.520 0.029 RESID 4 (K): N 118.096 118.096 117.738 0.358 RESID 4 (K): HA 3.788 3.788 3.871 -0.083 RESID 4 (K): C 178.538 178.538 176.754 1.784 RESID 4 (K): CA 59.115 59.115 56.962 2.153 RESID 4 (K): CB 30.555 30.555 31.314 -0.759 RESID 5 (A): N 121.928 121.928 120.050 1.878 RESID 5 (A): HA 4.018 4.018 4.350 -0.332 RESID 5 (A): C 180.822 180.822 178.989 1.833 RESID 5 (A): CA 54.422 54.422 54.505 -0.083 RESID 5 (A): CB 17.757 17.757 19.294 -1.537 RESID 6 (I): N 119.096 119.096 119.654 -0.558 RESID 6 (I): HA 3.618 3.618 3.843 -0.225 RESID 6 (I): C 179.333 179.333 177.882 1.451 RESID 6 (I): CA 64.694 64.694 64.391 0.303 RESID 6 (I): CB 37.945 37.945 37.809 0.135 RESID 7 (A): N 125.217 125.217 122.743 2.474 RESID 7 (A): HA 3.703 3.703 3.966 -0.263 RESID 7 (A): C 179.191 179.191 179.322 -0.131 RESID 7 (A): CA 54.860 54.860 55.679 -0.819 RESID 7 (A): CB 15.957 15.957 18.121 -2.164 RESID 8 (Q): N 115.811 115.811 116.401 -0.590 RESID 8 (Q): HA 3.837 3.837 3.591 0.246 RESID 8 (Q): C 178.863 178.863 178.748 0.115 RESID 8 (Q): CA 58.629 58.629 58.770 -0.141 RESID 8 (Q): CB 27.625 27.625 28.317 -0.692 RESID 9 (Q): N 119.722 119.722 118.003 1.719 RESID 9 (Q): HA 3.991 3.991 4.159 -0.168 RESID 9 (Q): C 179.015 179.015 178.041 0.974 RESID 9 (Q): CA 58.499 58.499 58.282 0.217 RESID 9 (Q): CB 27.823 27.823 28.867 -1.044 RESID 10 (T): N 117.989 117.989 117.319 0.670 RESID 10 (T): HA 3.624 3.624 3.918 -0.294 RESID 10 (T): C 175.424 175.424 176.034 -0.610 RESID 10 (T): CA 66.689 66.689 66.622 0.067 RESID 10 (T): CB 67.309 67.309 68.839 -1.530 RESID 11 (A): N 124.197 124.197 123.814 0.383 RESID 11 (A): HA 3.954 3.954 4.017 -0.063 RESID 11 (A): C 180.261 180.261 179.125 1.136 RESID 11 (A): CA 55.441 55.441 56.242 -0.801 RESID 11 (A): CB 17.787 17.787 18.534 -0.747 RESID 12 (Q): N 116.534 116.534 115.089 1.445 RESID 12 (Q): HA 3.894 3.894 4.215 -0.321 RESID 12 (Q): C 178.687 178.687 177.280 1.407 RESID 12 (Q): CA 58.094 58.094 57.900 0.194 RESID 12 (Q): CB 27.890 27.890 28.083 -0.193 RESID 13 (E): N 121.695 121.695 120.652 1.043 RESID 13 (E): HA 3.652 3.652 3.906 -0.254 RESID 13 (E): C 178.191 178.191 178.250 -0.059 RESID 13 (E): CA 58.995 58.995 58.575 0.420 RESID 13 (E): CB 28.219 28.219 29.310 -1.091 RESID 14 (V): N 119.210 119.210 119.424 -0.214 RESID 14 (V): HA 2.817 2.817 3.826 -1.009 RESID 14 (V): C 177.157 177.157 178.354 -1.197 RESID 14 (V): CA 65.978 65.978 65.373 0.605 RESID 14 (V): CB 30.934 30.934 32.089 -1.155 RESID 15 (L): N 121.125 121.125 121.084 0.041 RESID 15 (L): HA 3.663 3.663 4.159 -0.496 RESID 15 (L): C 179.097 179.097 177.727 1.370 RESID 15 (L): CA 57.935 57.935 57.026 0.909 RESID 15 (L): CB 40.898 40.898 41.953 -1.054 RESID 16 (G): N 104.873 104.873 104.460 0.413 RESID 16 (G): C 177.490 177.490 174.629 2.861 RESID 16 (G): CA 46.669 46.669 46.471 0.198 RESID 17 (Y): N 122.752 122.752 116.544 6.208 RESID 17 (Y): HA 4.587 4.587 4.423 0.164 RESID 17 (Y): C 178.789 178.789 177.068 1.721 RESID 17 (Y): CA 56.815 56.815 58.786 -1.971 RESID 17 (Y): CB 34.182 34.182 38.035 -3.853 RESID 18 (N): N 115.698 115.698 118.010 -2.312 RESID 18 (N): HA 4.481 4.481 5.085 -0.604 RESID 18 (N): C 175.851 175.851 176.319 -0.468 RESID 18 (N): CA 55.948 55.948 55.396 0.552 RESID 18 (N): CB 39.822 39.822 38.957 0.865 RESID 19 (R): N 114.982 114.982 115.010 -0.028 RESID 19 (R): HA 4.146 4.146 4.653 -0.507 RESID 19 (R): C 175.244 175.244 175.563 -0.319 RESID 19 (R): CA 55.981 55.981 55.879 0.102 RESID 19 (R): CB 30.491 30.491 30.322 0.169 RESID 20 (D): N 120.303 120.303 121.389 -1.086 RESID 20 (D): HA 4.684 4.684 4.505 0.179 RESID 20 (D): C 176.870 176.870 176.424 0.446 RESID 20 (D): CA 52.969 52.969 54.878 -1.909 RESID 20 (D): CB 39.905 39.905 41.531 -1.626 RESID 21 (T): N 116.502 116.502 115.806 0.696 RESID 21 (T): HA 4.667 4.667 2.605 2.062 RESID 21 (T): C 175.068 175.068 173.625 1.443 RESID 21 (T): CA 61.135 61.135 63.311 -2.176 RESID 21 (T): CB 68.622 68.622 68.103 0.519 RESID 22 (S): N 119.005 119.005 121.006 -2.001 RESID 22 (S): HA 4.865 4.865 4.423 0.442 RESID 22 (S): C 173.891 173.891 173.039 0.852 RESID 22 (S): CA 57.432 57.432 58.054 -0.623 RESID 22 (S): CB 65.304 65.304 64.229 1.075 RESID 23 (G): N 109.247 109.247 114.402 -5.155 RESID 23 (G): C 174.150 174.150 174.064 0.086 RESID 23 (G): CA 45.737 45.737 45.436 0.301 RESID 24 (W): N 120.504 120.504 117.839 2.665 RESID 24 (W): HA 4.270 4.270 5.025 -0.755 RESID 24 (W): C 176.024 176.024 174.602 1.422 RESID 24 (W): CA 56.522 56.522 54.797 1.725 RESID 24 (W): CB 29.949 29.949 30.961 -1.012 RESID 25 (K): N 124.399 124.399 118.974 5.425 RESID 25 (K): HA 4.502 4.502 4.621 -0.119 RESID 25 (K): C 176.084 176.084 174.951 1.133 RESID 25 (K): CA 54.223 54.223 55.916 -1.693 RESID 25 (K): CB 33.853 33.853 36.048 -2.195 RESID 26 (V): N 126.821 126.821 124.563 2.258 RESID 26 (V): HA 3.973 3.973 4.230 -0.257 RESID 26 (V): C 176.604 176.604 175.772 0.832 RESID 26 (V): CA 64.412 64.412 63.003 1.409 RESID 26 (V): CB 31.115 31.115 31.201 -0.086 RESID 27 (V): N 124.356 124.356 126.292 -1.936 RESID 27 (V): HA 4.462 4.462 4.137 0.325 RESID 27 (V): C 175.963 175.963 175.259 0.704 RESID 27 (V): CA 61.863 61.863 62.873 -1.010 RESID 27 (V): CB 33.011 33.011 32.626 0.386 RESID 28 (K): N 120.454 120.454 119.520 0.934 RESID 28 (K): HA 4.407 4.407 4.594 -0.187 RESID 28 (K): C 173.212 173.212 173.732 -0.520 RESID 28 (K): CA 56.598 56.598 55.508 1.090 RESID 28 (K): CB 35.983 35.983 35.270 0.713 RESID 29 (T): N 120.504 120.504 117.258 3.246 RESID 29 (T): HA 5.244 5.244 4.998 0.246 RESID 29 (T): C 174.018 174.018 173.340 0.678 RESID 29 (T): CA 59.868 59.868 59.995 -0.127 RESID 29 (T): CB 70.256 70.256 70.211 0.045 RESID 30 (S): N 120.172 120.172 120.493 -0.321 RESID 30 (S): HA 4.659 4.659 4.642 0.017 RESID 30 (S): C 173.559 173.559 173.643 -0.084 RESID 30 (S): CA 57.151 57.151 57.927 -0.776 RESID 30 (S): CB 64.401 64.401 63.220 1.181 RESID 31 (K): N 124.389 124.389 116.870 7.519 RESID 31 (K): HA 4.402 4.402 3.945 0.457 RESID 31 (K): CA 57.077 57.077 58.103 -1.026 RESID 31 (K): CB 29.046 29.046 30.122 -1.076 RESID 32 (K): HA 3.746 3.746 4.347 -0.601 RESID 32 (K): C 175.741 175.741 174.428 1.313 RESID 32 (K): CA 57.253 57.253 56.694 0.558 RESID 32 (K): CB 29.089 29.089 35.004 -5.915 RESID 33 (I): N 124.429 124.429 116.606 7.823 RESID 33 (I): HA 4.664 4.664 5.133 -0.469 RESID 33 (I): C 175.558 175.558 174.332 1.226 RESID 33 (I): CA 59.961 59.961 59.027 0.934 RESID 33 (I): CB 38.530 38.530 40.555 -2.025 RESID 34 (T): N 120.542 120.542 120.739 -0.197 RESID 34 (T): HA 4.946 4.946 4.810 0.136 RESID 34 (T): C 173.716 173.716 173.799 -0.083 RESID 34 (T): CA 61.772 61.772 61.180 0.592 RESID 34 (T): CB 70.808 70.808 70.424 0.384 RESID 35 (V): N 127.355 127.355 129.106 -1.751 RESID 35 (V): HA 4.914 4.914 4.546 0.368 RESID 35 (V): C 174.900 174.900 174.856 0.044 RESID 35 (V): CA 60.669 60.669 61.215 -0.546 RESID 35 (V): CB 33.014 33.014 31.921 1.093 RESID 36 (S): N 123.669 123.669 124.117 -0.448 RESID 36 (S): HA 5.852 5.852 4.908 0.944 RESID 36 (S): C 172.609 172.609 173.082 -0.473 RESID 36 (S): CA 56.620 56.620 56.439 0.181 RESID 36 (S): CB 66.104 66.104 63.034 3.070 RESID 37 (S): N 115.683 115.683 120.851 -5.168 RESID 37 (S): HA 5.822 5.822 5.048 0.774 RESID 37 (S): C 173.183 173.183 173.103 0.080 RESID 37 (S): CA 56.845 56.845 56.251 0.594 RESID 37 (S): CB 67.888 67.888 63.718 4.170 RESID 38 (K): N 117.976 117.976 124.106 -6.130 RESID 38 (K): HA 4.290 4.290 4.670 -0.380 RESID 38 (K): C 173.875 173.875 174.466 -0.591 RESID 38 (K): CA 54.917 54.917 54.555 0.362 RESID 38 (K): CB 34.697 34.697 36.224 -1.527 RESID 39 (A): N 122.788 122.788 125.138 -2.350 RESID 39 (A): HA 4.139 4.139 4.383 -0.244 RESID 39 (A): C 178.207 178.207 177.801 0.406 RESID 39 (A): CA 52.492 52.492 53.096 -0.604 RESID 39 (A): CB 17.512 17.512 18.195 -0.683 RESID 40 (S): N 115.317 115.317 120.511 -5.194 RESID 40 (S): HA 3.991 3.991 4.289 -0.298 RESID 40 (S): C 175.788 175.788 175.344 0.444 RESID 40 (S): CA 57.766 57.766 60.122 -2.356 RESID 40 (S): CB 62.928 62.928 63.760 -0.832 RESID 41 (R): N 124.352 124.352 114.668 9.684 RESID 41 (R): HA 4.332 4.332 3.958 0.374 RESID 41 (R): C 176.820 176.820 176.390 0.430 RESID 41 (R): CA 55.609 55.609 57.852 -2.243 RESID 41 (R): CB 29.732 29.732 27.707 2.025 RESID 42 (K): N 117.484 117.484 118.162 -0.678 RESID 42 (K): HA 4.138 4.138 4.199 -0.061 RESID 42 (K): C 174.695 174.695 176.174 -1.479 RESID 42 (K): CA 54.752 54.752 57.558 -2.806 RESID 42 (K): CB 32.317 32.317 32.620 -0.303 RESID 43 (F): N 115.567 115.567 115.405 0.162 RESID 43 (F): HA 4.480 4.480 4.437 0.043 RESID 43 (F): C 172.238 172.238 174.053 -1.815 RESID 43 (F): CA 54.147 54.147 57.529 -3.382 RESID 43 (F): CB 38.506 38.506 40.429 -1.923 RESID 44 (H): N 118.366 118.366 123.456 -5.090 RESID 44 (H): HA 4.657 4.657 4.675 -0.018 RESID 44 (H): C 173.209 173.209 173.883 -0.674 RESID 44 (H): CA 54.180 54.180 56.325 -2.145 RESID 44 (H): CB 27.387 27.387 28.983 -1.596 RESID 45 (G): N 113.131 113.131 113.487 -0.356 RESID 45 (G): C 170.998 170.998 171.791 -0.793 RESID 45 (G): CA 44.204 44.204 44.699 -0.495 RESID 46 (N): N 117.871 117.871 121.144 -3.273 RESID 46 (N): HA 4.936 4.936 4.930 0.006 RESID 46 (N): C 172.941 172.941 174.726 -1.785 RESID 46 (N): CA 52.825 52.825 53.201 -0.376 RESID 46 (N): CB 40.700 40.700 40.222 0.478 RESID 47 (L): N 122.499 122.499 123.549 -1.050 RESID 47 (L): HA 4.798 4.798 5.141 -0.343 RESID 47 (L): C 174.649 174.649 174.893 -0.244 RESID 47 (L): CA 53.634 53.634 53.664 -0.030 RESID 47 (L): CB 42.959 42.959 44.945 -1.986 RESID 48 (Y): N 123.099 123.099 124.394 -1.295 RESID 48 (Y): HA 5.307 5.307 5.286 0.021 RESID 48 (Y): C 174.407 174.407 174.478 -0.071 RESID 48 (Y): CA 57.407 57.407 56.294 1.113 RESID 48 (Y): CB 42.205 42.205 40.786 1.419 RESID 49 (R): N 121.786 121.786 125.371 -3.585 RESID 49 (R): HA 4.892 4.892 5.083 -0.191 RESID 49 (R): C 174.594 174.594 174.115 0.479 RESID 49 (R): CA 53.395 53.395 54.146 -0.751 RESID 49 (R): CB 33.130 33.130 32.428 0.702 RESID 50 (V): N 129.112 129.112 126.337 2.775 RESID 50 (V): HA 5.176 5.176 4.612 0.564 RESID 50 (V): C 173.153 173.153 173.591 -0.438 RESID 50 (V): CA 59.039 59.039 60.255 -1.216 RESID 50 (V): CB 33.643 33.643 35.419 -1.776 RESID 51 (E): N 125.509 125.509 129.477 -3.968 RESID 51 (E): HA 5.616 5.616 5.199 0.417 RESID 51 (E): C 174.947 174.947 174.706 0.241 RESID 51 (E): CA 53.530 53.530 54.577 -1.047 RESID 51 (E): CB 34.069 34.069 32.662 1.407 RESID 52 (G): N 108.717 108.717 112.898 -4.181 RESID 52 (G): C 170.020 170.020 172.316 -2.296 RESID 52 (G): CA 44.267 44.267 44.160 0.107 RESID 53 (I): N 119.599 119.599 124.986 -5.387 RESID 53 (I): HA 4.916 4.916 4.563 0.353 RESID 53 (I): C 176.261 176.261 175.119 1.142 RESID 53 (I): CA 58.666 58.666 61.806 -3.140 RESID 53 (I): CB 38.514 38.514 38.407 0.107 RESID 54 (I): N 126.831 126.831 127.872 -1.041 RESID 54 (I): HA 4.562 4.562 4.404 0.158 RESID 54 (I): CA 54.774 54.774 58.079 -3.305 RESID 54 (I): CB 39.352 39.352 38.781 0.571 RESID 55 (P): C 173.631 173.631 175.601 -1.970 RESID 55 (P): CA 62.024 62.024 63.241 -1.217 RESID 55 (P): CB 26.734 26.734 29.862 -3.128 RESID 56 (E): N 122.765 122.765 118.499 4.266 RESID 56 (E): HA 4.528 4.528 4.586 -0.058 RESID 56 (E): C 174.166 174.166 174.960 -0.794 RESID 56 (E): CA 53.885 53.885 54.406 -0.520 RESID 56 (E): CB 33.707 33.707 33.270 0.437 RESID 57 (S): N 119.748 119.748 113.694 6.054 RESID 57 (S): HA 4.144 4.144 5.024 -0.880 RESID 57 (S): CA 56.583 56.583 55.668 0.915 RESID 57 (S): CB 62.633 62.633 64.112 -1.478 RESID 58 (P): C 179.614 179.614 177.345 2.269 RESID 58 (P): CA 65.360 65.360 65.159 0.201 RESID 58 (P): CB 30.461 30.461 31.513 -1.052 RESID 59 (A): N 120.864 120.864 120.962 -0.098 RESID 59 (A): HA 4.519 4.519 4.229 0.290 RESID 59 (A): C 179.421 179.421 179.136 0.285 RESID 59 (A): CA 54.970 54.970 54.093 0.877 RESID 59 (A): CB 18.206 18.206 18.602 -0.396 RESID 60 (K): N 119.663 119.663 119.792 -0.129 RESID 60 (K): HA 3.876 3.876 4.072 -0.196 RESID 60 (K): C 179.075 179.075 178.951 0.124 RESID 60 (K): CA 58.527 58.527 58.961 -0.434 RESID 60 (K): CB 31.790 31.790 32.233 -0.444 RESID 61 (L): N 120.274 120.274 119.357 0.917 RESID 61 (L): HA 4.395 4.395 4.443 -0.048 RESID 61 (L): C 177.429 177.429 178.427 -0.998 RESID 61 (L): CA 56.969 56.969 58.377 -1.408 RESID 61 (L): CB 41.168 41.168 41.891 -0.723 RESID 62 (S): N 112.635 112.635 111.648 0.987 RESID 62 (S): HA 3.967 3.967 4.132 -0.165 RESID 62 (S): C 175.145 175.145 175.671 -0.526 RESID 62 (S): CA 61.731 61.731 60.591 1.140 RESID 62 (S): CB 63.288 63.288 62.329 0.959 RESID 63 (D): N 121.374 121.374 121.619 -0.245 RESID 63 (D): HA 4.393 4.393 4.509 -0.116 RESID 63 (D): C 177.564 177.564 177.163 0.401 RESID 63 (D): CA 57.802 57.802 55.962 1.840 RESID 63 (D): CB 41.339 41.339 41.144 0.195 RESID 64 (F): N 119.423 119.423 115.342 4.081 RESID 64 (F): HA 3.864 3.864 4.073 -0.209 RESID 64 (F): C 176.624 176.624 176.976 -0.352 RESID 64 (F): CA 60.486 60.486 58.983 1.502 RESID 64 (F): CB 39.444 39.444 38.876 0.568 RESID 65 (L): N 115.895 115.895 115.851 0.044 RESID 65 (L): HA 3.881 3.881 4.401 -0.520 RESID 65 (L): C 177.118 177.118 177.259 -0.141 RESID 65 (L): CA 55.675 55.675 53.170 2.505 RESID 65 (L): CB 42.014 42.014 39.374 2.640 RESID 66 (Y): N 120.553 120.553 122.133 -1.580 RESID 66 (Y): HA 4.283 4.283 3.975 0.308 RESID 66 (Y): C 176.452 176.452 176.547 -0.095 RESID 66 (Y): CA 59.331 59.331 61.529 -2.197 RESID 66 (Y): CB 40.722 40.722 38.115 2.607 RESID 67 (Q): N 115.881 115.881 112.597 3.284 RESID 67 (Q): HA 3.934 3.934 4.146 -0.212 RESID 67 (Q): C 177.130 177.130 174.678 2.452 RESID 67 (Q): CA 55.503 55.503 56.617 -1.114 RESID 67 (Q): CB 27.959 27.959 29.511 -1.552 RESID 68 (T): N 110.296 110.296 111.973 -1.677 RESID 68 (T): HA 4.292 4.292 4.478 -0.186 RESID 68 (T): C 177.759 177.759 173.253 4.506 RESID 68 (T): CA 62.585 62.585 61.406 1.179 RESID 68 (T): CB 68.860 68.860 68.480 0.380 RESID 69 (G): N 109.779 109.779 108.585 1.194 RESID 69 (G): C 174.517 174.517 173.450 1.067 RESID 69 (G): CA 47.352 47.352 45.012 2.340 RESID 70 (D): N 117.895 117.895 118.983 -1.088 RESID 70 (D): HA 4.838 4.838 4.677 0.161 RESID 70 (D): C 176.997 176.997 177.356 -0.359 RESID 70 (D): CA 53.570 53.570 55.105 -1.534 RESID 70 (D): CB 41.634 41.634 41.330 0.304 RESID 71 (R): N 122.868 122.868 120.352 2.516 RESID 71 (R): HA 4.875 4.875 3.570 1.305 RESID 71 (R): C 176.407 176.407 176.169 0.238 RESID 71 (R): CA 57.751 57.751 58.316 -0.565 RESID 71 (R): CB 29.873 29.873 29.105 0.768 RESID 72 (I): N 108.545 108.545 110.745 -2.200 RESID 72 (I): HA 3.631 3.631 4.266 -0.635 RESID 72 (I): C 176.399 176.399 175.770 0.629 RESID 72 (I): CA 61.770 61.770 60.945 0.825 RESID 72 (I): CB 36.540 36.540 37.207 -0.667 RESID 73 (T): N 114.002 114.002 115.119 -1.117 RESID 73 (T): HA 3.919 3.919 4.348 -0.429 RESID 73 (T): C 174.606 174.606 175.124 -0.518 RESID 73 (T): CA 64.444 64.444 65.936 -1.492 RESID 73 (T): CB 68.375 68.375 70.149 -1.774 RESID 74 (W): N 114.518 114.518 118.375 -3.857 RESID 74 (W): HA 4.808 4.808 4.840 -0.032 RESID 74 (W): C 175.546 175.546 174.515 1.031 RESID 74 (W): CA 54.686 54.686 55.337 -0.651 RESID 74 (W): CB 30.692 30.692 29.913 0.779 RESID 75 (D): N 123.005 123.005 118.494 4.511 RESID 75 (D): HA 4.153 4.153 4.132 0.021 RESID 75 (D): C 175.117 175.117 175.262 -0.145 RESID 75 (D): CA 52.234 52.234 53.855 -1.621 RESID 75 (D): CB 37.218 37.218 41.562 -4.344 RESID 76 (K): N 120.168 120.168 114.808 5.360 RESID 76 (K): HA 4.135 4.135 4.528 -0.393 RESID 76 (K): C 176.794 176.794 176.266 0.528 RESID 76 (K): CA 55.499 55.499 56.678 -1.179 RESID 76 (K): CB 31.013 31.013 33.629 -2.615 RESID 77 (S): N 114.046 114.046 114.954 -0.908 RESID 77 (S): HA 4.265 4.265 4.548 -0.282 RESID 77 (S): C 173.582 173.582 173.701 -0.119 RESID 77 (S): CA 59.743 59.743 57.764 1.979 RESID 77 (S): CB 63.740 63.740 63.686 0.054 RESID 78 (L): N 119.968 119.968 121.155 -1.187 RESID 78 (L): HA 4.667 4.667 4.682 -0.015 RESID 78 (L): C 175.475 175.475 176.007 -0.532 RESID 78 (L): CA 53.478 53.478 53.695 -0.217 RESID 78 (L): CB 44.631 44.631 43.786 0.845 RESID 79 (Q): N 115.931 115.931 115.270 0.661 RESID 79 (Q): HA 4.392 4.392 4.530 -0.138 RESID 79 (Q): C 175.220 175.220 174.216 1.004 RESID 79 (Q): CA 56.317 56.317 56.263 0.054 RESID 79 (Q): CB 31.409 31.409 32.069 -0.660 RESID 80 (V): N 118.138 118.138 118.812 -0.674 RESID 80 (V): HA 3.987 3.987 4.383 -0.396 RESID 80 (V): C 173.205 173.205 174.091 -0.886 RESID 80 (V): CA 61.277 61.277 60.583 0.694 RESID 80 (V): CB 37.170 37.170 34.788 2.382 RESID 81 (Y): N 128.849 128.849 123.501 5.348 RESID 81 (Y): HA 4.662 4.662 4.653 0.009 RESID 81 (Y): C 172.310 172.310 174.036 -1.726 RESID 81 (Y): CA 58.316 58.316 55.420 2.896 RESID 81 (Y): CB 38.789 38.789 40.539 -1.750 RESID 82 (N): N 121.701 121.701 121.279 0.422 RESID 82 (N): HA 5.040 5.040 4.800 0.240 RESID 82 (N): C 173.823 173.823 173.639 0.184 RESID 82 (N): CA 50.592 50.592 53.175 -2.583 RESID 82 (N): CB 41.113 41.113 40.504 0.609 RESID 83 (M): N 124.666 124.666 126.981 -2.315 RESID 83 (M): HA 4.677 4.677 4.400 0.277 RESID 83 (M): C 175.280 175.280 175.845 -0.565 RESID 83 (M): CA 55.918 55.918 56.489 -0.571 RESID 83 (M): CB 31.103 31.103 31.887 -0.784 RESID 84 (V): N 120.486 120.486 122.569 -2.083 RESID 84 (V): HA 4.378 4.378 4.157 0.221 RESID 84 (V): C 175.646 175.646 176.221 -0.575 RESID 84 (V): CA 61.463 61.463 63.787 -2.324 RESID 84 (V): CB 32.106 32.106 32.997 -0.891 RESID 85 (H): N 119.123 119.123 119.391 -0.268 RESID 85 (H): HA 4.504 4.504 4.807 -0.303 RESID 85 (H): C 172.377 172.377 173.481 -1.104 RESID 85 (H): CA 56.983 56.983 54.868 2.115 RESID 85 (H): CB 32.759 32.759 31.669 1.089 RESID 86 (R): N 130.951 130.951 127.274 3.677 RESID 86 (R): HA 4.284 4.284 4.347 -0.063 RESID 86 (R): C 174.136 174.136 175.531 -1.395 RESID 86 (R): CA 55.936 55.936 55.515 0.421 RESID 86 (R): CB 29.547 29.547 31.040 -1.493 RESID 87 (I): N 128.363 128.363 121.084 7.279 RESID 87 (I): HA 3.873 3.873 4.443 -0.570 RESID 87 (I): C 175.677 175.677 176.480 -0.803 RESID 87 (I): CA 63.172 63.172 61.320 1.852 RESID 87 (I): CB 38.594 38.594 38.592 0.002 RESID 88 (D): N 116.735 116.735 118.809 -2.074 RESID 88 (D): HA 4.514 4.514 4.715 -0.201 RESID 88 (D): CA 53.431 53.431 53.522 -0.091 RESID 88 (D): CB 39.982 39.982 42.167 -2.185 RESID 89 (S): HA 4.165 4.165 4.267 -0.102 RESID 89 (S): C 174.905 174.905 174.137 0.768 RESID 89 (S): CA 61.560 61.560 60.983 0.577 RESID 89 (S): CB 63.238 63.238 63.428 -0.190 RESID 90 (D): N 121.157 121.157 117.651 3.506 RESID 90 (D): HA 4.893 4.893 4.785 0.108 RESID 90 (D): C 174.653 174.653 174.127 0.526 RESID 90 (D): CA 54.794 54.794 53.342 1.452 RESID 90 (D): CB 43.415 43.415 42.200 1.215 RESID 91 (T): N 114.317 114.317 115.803 -1.486 RESID 91 (T): HA 5.866 5.866 5.242 0.624 RESID 91 (T): C 174.424 174.424 172.412 2.012 RESID 91 (T): CA 61.596 61.596 61.995 -0.399 RESID 91 (T): CB 68.970 68.970 70.629 -1.659 RESID 92 (F): N 124.215 124.215 125.307 -1.092 RESID 92 (F): HA 4.934 4.934 4.911 0.023 RESID 92 (F): C 170.565 170.565 173.893 -3.328 RESID 92 (F): CA 56.119 56.119 56.210 -0.091 RESID 92 (F): CB 41.015 41.015 43.605 -2.590 RESID 93 (I): N 118.597 118.597 117.601 0.996 RESID 93 (I): HA 4.807 4.807 4.714 0.093 RESID 93 (I): C 174.565 174.565 174.408 0.157 RESID 93 (I): CA 57.936 57.936 59.789 -1.853 RESID 93 (I): CB 36.938 36.938 40.976 -4.038 RESID 94 (C): N 130.103 130.103 126.294 3.809 RESID 94 (C): HA 5.034 5.034 5.171 -0.137 RESID 94 (C): C 172.476 172.476 173.871 -1.395 RESID 94 (C): CA 55.248 55.248 56.104 -0.856 RESID 94 (C): CB 31.075 31.075 30.642 0.433 RESID 95 (H): N 128.284 128.284 129.294 -1.010 RESID 95 (H): HA 5.569 5.569 5.696 -0.127 RESID 95 (H): C 173.386 173.386 174.425 -1.039 RESID 95 (H): CA 52.498 52.498 54.539 -2.041 RESID 95 (H): CB 34.160 34.160 30.281 3.879 RESID 96 (T): N 124.458 124.458 121.722 2.736 RESID 96 (T): HA 4.827 4.827 4.979 -0.152 RESID 96 (T): C 174.121 174.121 174.063 0.058 RESID 96 (T): CA 61.040 61.040 62.404 -1.364 RESID 96 (T): CB 70.662 70.662 70.232 0.430 RESID 97 (I): N 122.996 122.996 125.072 -2.076 RESID 97 (I): HA 4.515 4.515 4.752 -0.237 RESID 97 (I): C 177.083 177.083 176.126 0.957 RESID 97 (I): CA 60.245 60.245 59.213 1.032 RESID 97 (I): CB 40.306 40.306 38.028 2.278 RESID 98 (T): N 120.193 120.193 124.259 -4.066 RESID 98 (T): HA 4.638 4.638 4.774 -0.136 RESID 98 (T): C 174.673 174.673 174.378 0.295 RESID 98 (T): CA 62.118 62.118 61.418 0.700 RESID 98 (T): CB 70.283 70.283 70.406 -0.123 RESID 99 (Q): N 116.025 116.025 127.919 -11.894 RESID 99 (Q): HA 4.285 4.285 4.694 -0.409 RESID 99 (Q): C 175.903 175.903 175.264 0.639 RESID 99 (Q): CA 55.308 55.308 55.117 0.191 RESID 99 (Q): CB 28.375 28.375 28.584 -0.209 RESID 100 (S): N 115.526 115.526 117.246 -1.720 RESID 100 (S): HA 4.198 4.198 4.448 -0.250 RESID 100 (S): C 174.014 174.014 173.565 0.449 RESID 100 (S): CA 58.264 58.264 57.454 0.810 RESID 100 (S): CB 63.736 63.736 62.277 1.459 RESID 101 (F): N 121.309 121.309 121.004 0.305 RESID 101 (F): HA 4.681 4.681 5.254 -0.573 RESID 101 (F): C 175.259 175.259 175.238 0.021 RESID 101 (F): CA 56.171 56.171 54.612 1.559 RESID 101 (F): CB 40.649 40.649 40.235 0.414 RESID 102 (A): N 123.242 123.242 130.399 -7.157 RESID 102 (A): HA 4.118 4.118 4.164 -0.046 RESID 102 (A): C 178.263 178.263 177.528 0.735 RESID 102 (A): CA 52.884 52.884 52.073 0.811 RESID 102 (A): CB 17.814 17.814 17.139 0.675 RESID 103 (V): N 119.609 119.609 117.854 1.755 RESID 103 (V): HA 3.634 3.634 3.758 -0.124 RESID 103 (V): C 176.103 176.103 176.628 -0.525 RESID 103 (V): CA 62.671 62.671 65.165 -2.494 RESID 103 (V): CB 30.424 30.424 30.415 0.009 RESID 104 (G): N 110.018 110.018 104.191 5.827 RESID 104 (G): C 174.127 174.127 175.471 -1.344 RESID 104 (G): CA 44.724 44.724 45.749 -1.025 RESID 105 (S): N 115.066 115.066 117.417 -2.351 RESID 105 (S): HA 4.143 4.143 4.335 -0.192 RESID 105 (S): C 174.142 174.142 174.663 -0.521 RESID 105 (S): CA 59.031 59.031 61.237 -2.206 RESID 105 (S): CB 62.920 62.920 63.671 -0.751 RESID 106 (I): N 121.510 121.510 122.820 -1.310 RESID 106 (I): HA 4.144 4.144 4.133 0.011 RESID 106 (I): C 175.253 175.253 175.771 -0.518 RESID 106 (I): CA 60.849 60.849 61.603 -0.754 RESID 106 (I): CB 38.332 38.332 38.630 -0.298 RESID 107 (S): N 122.966 122.966 124.607 -1.641 RESID 107 (S): HA 4.490 4.490 4.616 -0.126 RESID 107 (S): CA 57.708 57.708 56.342 1.366 RESID 107 (S): CB 61.737 61.737 62.255 -0.518 RESID 108 (P): HA 4.453 4.453 4.602 -0.149 RESID 108 (P): C 170.083 170.083 176.205 -6.122 RESID 108 (P): CA 64.208 64.208 63.825 0.383 RESID 108 (P): CB 31.576 31.576 32.425 -0.849 RESID 109 (R): N 125.119 125.119 123.311 1.808 RESID 109 (R): HA 3.884 3.884 4.828 -0.944 RESID 109 (R): C 175.759 175.759 174.613 1.146 RESID 109 (R): CA 52.507 52.507 54.754 -2.247 RESID 109 (R): CB 35.416 35.416 34.006 1.410 RESID 110 (D): N 116.862 116.862 126.668 -9.806 RESID 110 (D): HA 5.446 5.446 4.937 0.509 RESID 110 (D): C 173.021 173.021 174.648 -1.627 RESID 110 (D): CA 50.665 50.665 54.168 -3.503 RESID 110 (D): CB 45.168 45.168 42.712 2.456 RESID 111 (F): N 113.819 113.819 129.238 -15.419 RESID 111 (F): HA 4.794 4.794 4.806 -0.012 RESID 111 (F): C 174.977 174.977 173.374 1.603 RESID 111 (F): CA 56.057 56.057 57.440 -1.383 RESID 111 (F): CB 43.518 43.518 40.978 2.540 RESID 112 (I): N 123.640 123.640 128.160 -4.520 RESID 112 (I): HA 4.963 4.963 4.820 0.143 RESID 112 (I): C 173.909 173.909 174.095 -0.186 RESID 112 (I): CA 57.348 57.348 58.622 -1.274 RESID 112 (I): CB 37.257 37.257 37.380 -0.123 RESID 113 (D): N 122.567 122.567 124.536 -1.969 RESID 113 (D): HA 5.307 5.307 4.936 0.371 RESID 113 (D): C 173.411 173.411 175.053 -1.642 RESID 113 (D): CA 52.060 52.060 53.277 -1.217 RESID 113 (D): CB 44.810 44.810 43.238 1.572 RESID 114 (L): N 123.507 123.507 127.909 -4.402 RESID 114 (L): HA 4.450 4.450 4.538 -0.088 RESID 114 (L): C 174.315 174.315 174.575 -0.260 RESID 114 (L): CA 53.454 53.454 54.986 -1.532 RESID 114 (L): CB 44.149 44.149 42.864 1.285 RESID 115 (V): N 130.569 130.569 126.212 4.357 RESID 115 (V): HA 4.400 4.400 4.900 -0.500 RESID 115 (V): C 173.296 173.296 173.389 -0.093 RESID 115 (V): CA 61.470 61.470 59.350 2.120 RESID 115 (V): CB 32.174 32.174 34.030 -1.856 RESID 116 (Y): N 126.918 126.918 130.518 -3.600 RESID 116 (Y): HA 6.164 6.164 5.222 0.942 RESID 116 (Y): C 173.673 173.673 174.048 -0.375 RESID 116 (Y): CA 53.935 53.935 55.194 -1.259 RESID 116 (Y): CB 43.076 43.076 40.716 2.360 RESID 117 (I): N 126.112 126.112 130.864 -4.752 RESID 117 (I): HA 5.021 5.021 4.457 0.564 RESID 117 (I): CA 57.189 57.189 60.556 -3.367 RESID 117 (I): CB 40.943 40.943 37.101 3.842 RESID 118 (K): HA 3.780 3.780 4.068 -0.288 RESID 118 (K): C 173.257 173.257 174.848 -1.591 RESID 118 (K): CA 54.140 54.140 54.405 -0.265 RESID 118 (K): CB 35.249 35.249 34.737 0.512 RESID 119 (R): N 125.399 125.399 127.411 -2.012 RESID 119 (R): HA 4.804 4.804 5.059 -0.255 RESID 119 (R): C 175.845 175.845 175.285 0.560 RESID 119 (R): CA 54.840 54.840 53.894 0.946 RESID 119 (R): CB 29.686 29.686 30.183 -0.497 RESID 120 (Y): N 122.871 122.871 125.643 -2.772 RESID 120 (Y): HA 4.501 4.501 4.329 0.172 RESID 120 (Y): C 175.827 175.827 175.893 -0.066 RESID 120 (Y): CA 57.006 57.006 57.991 -0.985 RESID 120 (Y): CB 40.326 40.326 38.882 1.444 RESID 121 (E): N 119.532 119.532 127.566 -8.034 RESID 121 (E): HA 4.147 4.147 4.051 0.096 RESID 121 (E): C 176.649 176.649 177.153 -0.504 RESID 121 (E): CA 56.898 56.898 57.746 -0.848 RESID 121 (E): CB 29.281 29.281 28.491 0.790 RESID 122 (G): N 109.404 109.404 111.682 -2.278 RESID 122 (G): C 175.257 175.257 173.903 1.354 RESID 122 (G): CA 45.799 45.799 45.747 0.052 RESID 123 (N): N 112.914 112.914 117.237 -4.323 RESID 123 (N): HA 4.328 4.328 4.826 -0.498 RESID 123 (N): C 171.712 171.712 173.524 -1.812 RESID 123 (N): CA 54.040 54.040 53.299 0.741 RESID 123 (N): CB 36.694 36.694 40.739 -4.045 RESID 124 (M): N 114.896 114.896 117.374 -2.478 RESID 124 (M): HA 5.182 5.182 4.924 0.258 RESID 124 (M): C 173.877 173.877 173.685 0.192 RESID 124 (M): CA 53.750 53.750 55.573 -1.823 RESID 124 (M): CB 34.239 34.239 37.559 -3.320 RESID 125 (N): N 124.535 124.535 122.745 1.790 RESID 125 (N): HA 5.566 5.566 5.365 0.201 RESID 125 (N): C 173.916 173.916 174.332 -0.416 RESID 125 (N): CA 51.420 51.420 52.773 -1.353 RESID 125 (N): CB 42.107 42.107 39.986 2.121 RESID 126 (I): N 120.766 120.766 123.601 -2.835 RESID 126 (I): HA 5.400 5.400 5.260 0.140 RESID 126 (I): C 175.992 175.992 173.746 2.246 RESID 126 (I): CA 60.229 60.229 58.428 1.800 RESID 126 (I): CB 40.568 40.568 42.293 -1.725 RESID 127 (I): N 131.913 131.913 124.236 7.677 RESID 127 (I): HA 5.050 5.050 5.159 -0.109 RESID 127 (I): C 174.799 174.799 175.255 -0.456 RESID 127 (I): CA 59.891 59.891 59.371 0.520 RESID 127 (I): CB 39.772 39.772 38.975 0.797 RESID 128 (S): N 122.400 122.400 122.561 -0.161 RESID 128 (S): HA 5.580 5.580 5.093 0.487 RESID 128 (S): C 172.763 172.763 174.808 -2.045 RESID 128 (S): CA 56.187 56.187 57.016 -0.829 RESID 128 (S): CB 66.656 66.656 63.848 2.808 RESID 129 (S): N 113.947 113.947 121.390 -7.443 RESID 129 (S): HA 5.704 5.704 5.243 0.461 RESID 129 (S): C 172.571 172.571 173.843 -1.272 RESID 129 (S): CA 55.889 55.889 57.018 -1.129 RESID 129 (S): CB 66.425 66.425 65.789 0.636 RESID 130 (K): N 117.050 117.050 120.486 -3.436 RESID 130 (K): HA 3.882 3.882 4.594 -0.712 RESID 130 (K): C 174.646 174.646 175.813 -1.167 RESID 130 (K): CA 55.295 55.295 55.482 -0.187 RESID 130 (K): CB 35.341 35.341 36.805 -1.464 RESID 131 (S): N 122.397 122.397 122.142 0.255 RESID 131 (S): HA 4.468 4.468 4.669 -0.201 RESID 131 (S): C 172.284 172.284 174.420 -2.136 RESID 131 (S): CA 59.160 59.160 58.404 0.756 RESID 131 (S): CB 63.528 63.528 62.079 1.449 RESID 132 (V): N 110.802 110.802 125.297 -14.495 RESID 132 (V): HA 4.664 4.664 4.000 0.664 RESID 132 (V): C 174.298 174.298 174.433 -0.135 RESID 132 (V): CA 58.311 58.311 61.319 -3.008 RESID 132 (V): CB 36.268 36.268 34.954 1.314 RESID 133 (D): N 120.638 120.638 129.082 -8.444 RESID 133 (D): HA 4.669 4.669 4.133 0.536 RESID 133 (D): C 175.097 175.097 175.136 -0.039 RESID 133 (D): CA 53.626 53.626 52.924 0.702 RESID 133 (D): CB 41.293 41.293 39.443 1.850 RESID 134 (F): N 124.955 124.955 120.786 4.169 RESID 134 (F): HA 5.197 5.197 5.118 0.079 RESID 134 (F): CA 53.945 53.945 54.590 -0.645 RESID 134 (F): CB 41.914 41.914 37.754 4.160 RESID 135 (P): HA 4.156 4.156 4.112 0.044 RESID 135 (P): C 176.345 176.345 176.573 -0.228 RESID 135 (P): CA 64.849 64.849 65.277 -0.428 RESID 135 (P): CB 31.656 31.656 31.647 0.009 RESID 136 (E): N 114.527 114.527 114.583 -0.056 RESID 136 (E): HA 3.775 3.775 4.007 -0.232 RESID 136 (E): C 175.166 175.166 177.592 -2.426 RESID 136 (E): CA 57.898 57.898 56.516 1.382 RESID 136 (E): CB 29.097 29.097 28.126 0.971 RESID 137 (Y): N 117.394 117.394 122.017 -4.623 RESID 137 (Y): HA 4.508 4.508 4.144 0.364 RESID 137 (Y): CA 55.684 55.684 59.425 -3.741 RESID 137 (Y): CB 39.825 39.825 36.148 3.676 RESID 139 (P): HA 4.302 4.302 4.611 -0.309 RESID 139 (P): C 175.921 175.921 175.827 0.094 RESID 139 (P): CA 63.487 63.487 61.941 1.546 RESID 139 (P): CB 31.420 31.420 33.472 -2.052 RESID 140 (S): N 120.624 120.624 112.779 7.845 RESID 140 (S): HA 4.801 4.801 4.850 -0.049 RESID 140 (S): C 174.609 174.609 175.285 -0.676 RESID 140 (S): CA 56.170 56.170 57.568 -1.398 RESID 140 (S): CB 66.261 66.261 65.592 0.669 RESID 141 (S): N 114.421 114.421 119.234 -4.813 RESID 141 (S): HA 3.930 3.930 4.246 -0.316 RESID 141 (S): C 175.136 175.136 174.897 0.239 RESID 141 (S): CA 59.248 59.248 60.524 -1.276 RESID 141 (S): CB 62.890 62.890 63.062 -0.172 RESID 142 (N): N 117.111 117.111 117.980 -0.869 RESID 142 (N): HA 4.138 4.138 4.529 -0.391 RESID 142 (N): C 173.560 173.560 173.718 -0.158 RESID 142 (N): CA 54.284 54.284 54.111 0.173 RESID 142 (N): CB 38.419 38.419 38.605 -0.186 RESID 143 (Y): N 113.817 113.817 118.602 -4.785 RESID 143 (Y): HA 4.667 4.667 5.086 -0.419 RESID 143 (Y): C 175.094 175.094 174.957 0.137 RESID 143 (Y): CA 54.238 54.238 56.831 -2.592 RESID 143 (Y): CB 41.456 41.456 39.631 1.825 RESID 144 (I): N 123.405 123.405 124.023 -0.618 RESID 144 (I): HA 3.986 3.986 4.397 -0.411 RESID 144 (I): C 174.733 174.733 175.781 -1.048 RESID 144 (I): CA 60.407 60.407 59.602 0.805 RESID 144 (I): CB 38.228 38.228 39.416 -1.188 RESID 145 (R): N 129.790 129.790 131.213 -1.423 RESID 145 (R): HA 4.949 4.949 4.358 0.591 RESID 145 (R): C 176.201 176.201 176.735 -0.534 RESID 145 (R): CA 52.885 52.885 56.690 -3.805 RESID 145 (R): CB 26.459 26.459 29.606 -3.147 RESID 146 (G): N 117.026 117.026 114.266 2.760 RESID 146 (G): C 171.220 171.220 173.893 -2.673 RESID 146 (G): CA 43.501 43.501 45.333 -1.831 RESID 147 (Y): N 119.717 119.717 127.069 -7.352 RESID 147 (Y): HA 4.265 4.265 4.498 -0.233 RESID 147 (Y): C 172.951 172.951 174.350 -1.399 RESID 147 (Y): CA 58.658 58.658 56.337 2.321 RESID 147 (Y): CB 42.261 42.261 37.903 4.358 RESID 148 (N): N 126.464 126.464 122.948 3.516 RESID 148 (N): HA 5.002 5.002 5.046 -0.044 RESID 148 (N): C 175.217 175.217 174.812 0.405 RESID 148 (N): CA 52.824 52.824 52.513 0.311 RESID 148 (N): CB 37.764 37.764 38.745 -0.981 RESID 149 (H): N 125.914 125.914 125.965 -0.051 RESID 149 (H): HA 4.493 4.493 4.863 -0.370 RESID 149 (H): CA 57.073 57.073 56.359 0.714 RESID 149 (H): CB 28.008 28.008 29.919 -1.911 RESID 150 (P): HA 4.006 4.006 4.418 -0.412 RESID 150 (P): C 174.161 174.161 176.220 -2.059 RESID 150 (P): CA 65.224 65.224 64.169 1.055 RESID 150 (P): CB 29.640 29.640 30.423 -0.783 RESID 151 (C): N 118.319 118.319 116.849 1.470 RESID 151 (C): HA 4.915 4.915 4.479 0.436 RESID 151 (C): C 172.580 172.580 175.093 -2.513 RESID 151 (C): CA 55.904 55.904 58.588 -2.684 RESID 151 (C): CB 30.326 30.326 29.597 0.729 RESID 152 (G): N 104.204 104.204 107.184 -2.980 RESID 152 (G): C 171.543 171.543 172.172 -0.629 RESID 152 (G): CA 45.960 45.960 45.801 0.159 RESID 153 (F): N 117.126 117.126 120.345 -3.219 RESID 153 (F): HA 5.329 5.329 4.903 0.426 RESID 153 (F): C 174.018 174.018 173.620 0.398 RESID 153 (F): CA 55.592 55.592 57.884 -2.292 RESID 153 (F): CB 42.285 42.285 41.520 0.765 RESID 154 (V): N 123.983 123.983 122.360 1.623 RESID 154 (V): HA 4.663 4.663 4.559 0.104 RESID 154 (V): C 175.657 175.657 174.106 1.551 RESID 154 (V): CA 61.516 61.516 60.506 1.010 RESID 154 (V): CB 32.126 32.126 32.469 -0.343 RESID 155 (C): N 125.801 125.801 128.907 -3.106 RESID 155 (C): HA 5.249 5.249 5.129 0.120 RESID 155 (C): C 173.181 173.181 174.661 -1.480 RESID 155 (C): CA 56.088 56.088 57.967 -1.879 RESID 155 (C): CB 29.671 29.671 27.555 2.116 RESID 156 (S): N 118.541 118.541 122.657 -4.116 RESID 156 (S): HA 5.217 5.217 4.887 0.330 RESID 156 (S): CA 56.150 56.150 56.408 -0.258 RESID 156 (S): CB 63.146 63.146 63.634 -0.488 RESID 157 (P): HA 4.787 4.787 4.266 0.521 RESID 157 (P): C 177.207 177.207 176.287 0.920 RESID 157 (P): CA 62.404 62.404 63.686 -1.282 RESID 157 (P): CB 31.574 31.574 31.503 0.071 RESID 158 (M): N 124.337 124.337 124.894 -0.557 RESID 158 (M): HA 4.137 4.137 4.455 -0.318 RESID 158 (M): C 177.137 177.137 178.444 -1.307 RESID 158 (M): CA 55.442 55.442 54.679 0.763 RESID 158 (M): CB 31.358 31.358 32.793 -1.435 RESID 159 (E): N 127.758 127.758 120.890 6.868 RESID 159 (E): HA 3.770 3.770 4.142 -0.372 RESID 159 (E): C 178.075 178.075 176.764 1.311 RESID 159 (E): CA 59.796 59.796 59.039 0.757 RESID 159 (E): CB 28.778 28.778 29.766 -0.988 RESID 160 (E): N 114.635 114.635 117.556 -2.921 RESID 160 (E): HA 4.011 4.011 4.594 -0.583 RESID 160 (E): C 176.361 176.361 176.606 -0.245 RESID 160 (E): CA 57.112 57.112 55.183 1.929 RESID 160 (E): CB 28.931 28.931 27.933 0.998 RESID 161 (N): N 112.561 112.561 119.844 -7.283 RESID 161 (N): HA 4.666 4.666 4.712 -0.046 RESID 161 (N): CA 50.668 50.668 56.858 -6.189 RESID 161 (N): CB 37.895 37.895 36.130 1.765 RESID 162 (P): HA 3.656 3.656 4.395 -0.739 RESID 162 (P): C 175.517 175.517 176.069 -0.552 RESID 162 (P): CA 63.654 63.654 64.085 -0.431 RESID 162 (P): CB 31.431 31.431 31.188 0.243 RESID 163 (A): N 119.302 119.302 118.692 0.610 RESID 163 (A): HA 4.138 4.138 4.313 -0.175 RESID 163 (A): C 175.884 175.884 175.544 0.340 RESID 163 (A): CA 52.124 52.124 51.971 0.153 RESID 163 (A): CB 18.183 18.183 21.186 -3.003 RESID 164 (Y): N 117.746 117.746 117.587 0.159 RESID 164 (Y): HA 4.903 4.903 4.729 0.174 RESID 164 (Y): C 175.333 175.333 173.444 1.889 RESID 164 (Y): CA 53.047 53.047 57.092 -4.045 RESID 164 (Y): CB 40.030 40.030 41.394 -1.364 RESID 165 (S): N 113.196 113.196 118.167 -4.971 RESID 165 (S): HA 5.198 5.198 4.938 0.260 RESID 165 (S): C 173.920 173.920 172.909 1.011 RESID 165 (S): CA 58.270 58.270 56.599 1.671 RESID 165 (S): CB 66.644 66.644 65.596 1.048 RESID 166 (K): N 124.211 124.211 128.320 -4.109 RESID 166 (K): HA 4.467 4.467 4.488 -0.021 RESID 166 (K): C 174.470 174.470 175.095 -0.625 RESID 166 (K): CA 55.851 55.851 54.515 1.336 RESID 166 (K): CB 32.848 32.848 32.402 0.446 RESID 167 (L): N 129.203 129.203 130.745 -1.542 RESID 167 (L): HA 5.217 5.217 4.390 0.827 RESID 167 (L): C 174.058 174.058 174.324 -0.266 RESID 167 (L): CA 52.767 52.767 54.204 -1.437 RESID 167 (L): CB 43.964 43.964 41.816 2.148 RESID 168 (V): N 125.520 125.520 126.874 -1.354 RESID 168 (V): HA 4.808 4.808 5.144 -0.336 RESID 168 (V): C 173.878 173.878 173.100 0.778 RESID 168 (V): CA 60.375 60.375 59.337 1.038 RESID 168 (V): CB 33.519 33.519 34.454 -0.935 RESID 169 (M): N 127.688 127.688 127.437 0.251 RESID 169 (M): HA 5.230 5.230 4.964 0.266 RESID 169 (M): C 173.811 173.811 173.654 0.157 RESID 169 (M): CA 52.459 52.459 53.848 -1.389 RESID 169 (M): CB 36.031 36.031 37.022 -0.991 RESID 170 (F): N 122.586 122.586 121.324 1.262 RESID 170 (F): HA 5.822 5.822 5.470 0.352 RESID 170 (F): C 175.993 175.993 174.528 1.465 RESID 170 (F): CA 56.405 56.405 56.349 0.056 RESID 170 (F): CB 41.772 41.772 42.566 -0.794 RESID 171 (V): N 123.507 123.507 121.547 1.960 RESID 171 (V): HA 4.147 4.147 4.560 -0.413 RESID 171 (V): C 173.402 173.402 173.791 -0.389 RESID 171 (V): CA 61.800 61.800 60.965 0.834 RESID 171 (V): CB 35.886 35.886 35.535 0.351 RESID 172 (Q): N 134.714 134.714 129.074 5.640 RESID 172 (Q): HA 3.104 3.104 4.818 -1.714 RESID 172 (Q): C 173.141 173.141 174.902 -1.761 RESID 172 (Q): CA 54.422 54.422 54.481 -0.059 RESID 172 (Q): CB 30.103 30.103 29.233 0.870 RESID 173 (T): N 120.184 120.184 116.532 3.652 RESID 173 (T): HA 3.609 3.609 5.224 -1.615 RESID 173 (T): C 171.989 171.989 175.277 -3.288 RESID 173 (T): CA 62.952 62.952 59.619 3.333 RESID 173 (T): CB 71.553 71.553 70.780 0.773 RESID 174 (E): N 128.268 128.268 124.517 3.751 RESID 174 (E): HA 4.514 4.514 4.453 0.061 RESID 174 (E): C 175.466 175.466 176.637 -1.171 RESID 174 (E): CA 54.671 54.671 55.650 -0.979 RESID 174 (E): CB 30.415 30.415 28.737 1.678 RESID 175 (M): N 124.587 124.587 111.483 13.104 RESID 175 (M): HA 5.188 5.188 4.131 1.057 RESID 175 (M): C 176.764 176.764 175.199 1.565 RESID 175 (M): CA 56.076 56.076 55.840 0.236 RESID 175 (M): CB 31.805 31.805 30.608 1.197 RESID 176 (R): N 110.921 110.921 115.736 -4.815 RESID 176 (R): HA 3.997 3.997 4.104 -0.107 RESID 176 (R): C 176.168 176.168 176.452 -0.284 RESID 176 (R): CA 57.217 57.217 57.042 0.175 RESID 176 (R): CB 27.100 27.100 26.790 0.310 RESID 177 (G): N 108.697 108.697 106.631 2.066 RESID 177 (G): CA 45.863 45.863 44.548 1.315 RESID 178 (K): HA 4.269 4.269 3.936 0.333 RESID 178 (K): C 175.891 175.891 175.546 0.345 RESID 178 (K): CA 55.359 55.359 56.951 -1.592 RESID 178 (K): CB 31.405 31.405 31.497 -0.092 RESID 179 (L): N 122.466 122.466 124.087 -1.621 RESID 179 (L): HA 3.824 3.824 4.621 -0.797 RESID 179 (L): C 176.402 176.402 177.818 -1.416 RESID 179 (L): CA 54.452 54.452 53.514 0.938 RESID 179 (L): CB 42.189 42.189 41.912 0.277 RESID 180 (S): N 121.212 121.212 114.202 7.010 RESID 180 (S): HA 4.867 4.867 4.860 0.007 RESID 180 (S): CA 55.597 55.597 55.161 0.436 RESID 180 (S): CB 63.301 63.301 64.638 -1.337 RESID 182 (S): HA 4.118 4.118 4.282 -0.164 RESID 182 (S): C 176.696 176.696 175.711 0.985 RESID 182 (S): CA 60.481 60.481 60.863 -0.382 RESID 182 (S): CB 62.955 62.955 62.985 -0.030 RESID 183 (I): N 122.305 122.305 119.490 2.815 RESID 183 (I): HA 3.900 3.900 4.112 -0.212 RESID 183 (I): C 179.089 179.089 177.453 1.636 RESID 183 (I): CA 63.013 63.013 61.061 1.952 RESID 183 (I): CB 36.898 36.898 37.912 -1.014 RESID 184 (I): N 122.697 122.697 121.145 1.552 RESID 184 (I): HA 3.627 3.627 3.738 -0.111 RESID 184 (I): C 177.709 177.709 177.480 0.229 RESID 184 (I): CA 64.723 64.723 66.042 -1.319 RESID 184 (I): CB 37.561 37.561 38.072 -0.511 RESID 185 (E): N 118.506 118.506 119.405 -0.899 RESID 185 (E): HA 3.890 3.890 4.134 -0.244 RESID 185 (E): C 178.186 178.186 177.087 1.099 RESID 185 (E): CA 58.762 58.762 58.951 -0.189 RESID 185 (E): CB 29.171 29.171 29.015 0.156 RESID 186 (K): N 114.808 114.808 116.783 -1.975 RESID 186 (K): HA 4.187 4.187 4.255 -0.068 RESID 186 (K): C 178.163 178.163 177.523 0.640 RESID 186 (K): CA 57.803 57.803 57.862 -0.059 RESID 186 (K): CB 32.701 32.701 32.643 0.058 RESID 187 (T): N 111.954 111.954 114.892 -2.938 RESID 187 (T): HA 4.270 4.270 4.275 -0.005 RESID 187 (T): C 175.235 175.235 176.035 -0.800 RESID 187 (T): CA 63.578 63.578 64.130 -0.552 RESID 187 (T): CB 70.026 70.026 69.486 0.540 RESID 188 (M): N 120.527 120.527 120.439 0.088 RESID 188 (M): HA 4.202 4.202 4.467 -0.265 RESID 188 (M): CA 58.468 58.468 59.816 -1.348 RESID 188 (M): CB 28.241 28.241 28.573 -0.332 RESID 189 (P): HA 4.652 4.652 4.305 0.347 RESID 189 (P): C 177.602 177.602 178.979 -1.377 RESID 189 (P): CA 66.804 66.804 65.781 1.022 RESID 189 (P): CB 30.449 30.449 31.044 -0.595 RESID 190 (S): N 110.900 110.900 110.778 0.122 RESID 190 (S): HA 3.977 3.977 4.186 -0.209 RESID 190 (S): C 175.984 175.984 175.793 0.191 RESID 190 (S): CA 61.750 61.750 60.488 1.262 RESID 190 (S): CB 62.325 62.325 63.034 -0.709 RESID 191 (N): N 121.031 121.031 120.389 0.642 RESID 191 (N): HA 4.272 4.272 4.563 -0.291 RESID 191 (N): C 178.275 178.275 177.494 0.781 RESID 191 (N): CA 55.483 55.483 55.729 -0.246 RESID 191 (N): CB 36.791 36.791 38.785 -1.994 RESID 192 (L): N 121.382 121.382 118.602 2.780 RESID 192 (L): HA 4.143 4.143 4.338 -0.195 RESID 192 (L): C 178.225 178.225 179.021 -0.796 RESID 192 (L): CA 57.525 57.525 58.169 -0.644 RESID 192 (L): CB 39.718 39.718 42.125 -2.407 RESID 193 (V): N 118.953 118.953 114.887 4.066 RESID 193 (V): HA 3.461 3.461 3.765 -0.304 RESID 193 (V): C 177.582 177.582 177.515 0.067 RESID 193 (V): CA 66.785 66.785 65.301 1.484 RESID 193 (V): CB 31.452 31.452 31.285 0.167 RESID 194 (N): N 115.355 115.355 120.159 -4.804 RESID 194 (N): HA 4.319 4.319 4.476 -0.157 RESID 194 (N): C 176.538 176.538 177.570 -1.032 RESID 194 (N): CA 55.552 55.552 56.202 -0.650 RESID 194 (N): CB 37.290 37.290 38.481 -1.191 RESID 195 (F): N 120.561 120.561 120.347 0.214 RESID 195 (F): HA 4.430 4.430 4.853 -0.423 RESID 195 (F): C 176.703 176.703 178.197 -1.494 RESID 195 (F): CA 61.565 61.565 61.924 -0.359 RESID 195 (F): CB 37.876 37.876 39.260 -1.384 RESID 196 (I): N 118.417 118.417 118.435 -0.018 RESID 196 (I): HA 3.456 3.456 3.812 -0.356 RESID 196 (I): C 178.123 178.123 177.267 0.856 RESID 196 (I): CA 62.749 62.749 63.911 -1.162 RESID 196 (I): CB 34.434 34.434 37.980 -3.546 RESID 197 (L): N 118.857 118.857 121.691 -2.834 RESID 197 (L): HA 3.774 3.774 3.878 -0.104 RESID 197 (L): C 179.890 179.890 178.505 1.385 RESID 197 (L): CA 57.945 57.945 58.326 -0.381 RESID 197 (L): CB 39.785 39.785 41.525 -1.740 RESID 198 (N): N 119.506 119.506 116.938 2.568 RESID 198 (N): HA 4.525 4.525 4.470 0.055 RESID 198 (N): C 177.919 177.919 176.792 1.127 RESID 198 (N): CA 55.340 55.340 56.111 -0.771 RESID 198 (N): CB 37.134 37.134 38.229 -1.095 RESID 199 (A): N 126.144 126.144 124.168 1.976 RESID 199 (A): HA 2.786 2.786 2.807 -0.021 RESID 199 (A): C 178.158 178.158 178.947 -0.789 RESID 199 (A): CA 54.439 54.439 53.973 0.466 RESID 199 (A): CB 15.862 15.862 18.531 -2.669 RESID 200 (K): N 116.813 116.813 118.784 -1.971 RESID 200 (K): HA 3.363 3.363 3.869 -0.506 RESID 200 (K): C 178.280 178.280 178.893 -0.613 RESID 200 (K): CA 59.678 59.678 58.707 0.971 RESID 200 (K): CB 31.679 31.679 31.914 -0.235 RESID 201 (D): N 117.272 117.272 117.784 -0.512 RESID 201 (D): HA 4.304 4.304 4.437 -0.133 RESID 201 (D): C 179.052 179.052 178.346 0.706 RESID 201 (D): CA 56.524 56.524 56.773 -0.249 RESID 201 (D): CB 40.353 40.353 40.916 -0.563 RESID 202 (G): N 109.550 109.550 107.615 1.935 RESID 202 (G): C 176.028 176.028 175.712 0.316 RESID 202 (G): CA 46.636 46.636 46.007 0.629 RESID 203 (I): N 121.798 121.798 120.676 1.122 RESID 203 (I): HA 2.838 2.838 3.716 -0.878 RESID 203 (I): C 176.415 176.415 176.589 -0.174 RESID 203 (I): CA 62.922 62.922 62.811 0.111 RESID 203 (I): CB 36.512 36.512 38.179 -1.667 RESID 204 (K): N 121.333 121.333 117.209 4.124 RESID 204 (K): HA 3.814 3.814 4.165 -0.351 RESID 204 (K): C 177.319 177.319 177.319 0.000 RESID 204 (K): CA 57.584 57.584 57.930 -0.346 RESID 204 (K): CB 31.693 31.693 32.730 -1.037 RESID 205 (A): N 119.976 119.976 121.737 -1.761 RESID 205 (A): HA 4.141 4.141 4.124 0.017 RESID 205 (A): C 177.475 177.475 178.708 -1.233 RESID 205 (A): CA 52.217 52.217 54.291 -2.075 RESID 205 (A): CB 18.558 18.558 18.596 -0.038 RESID 206 (H): N 118.355 118.355 115.101 3.254 RESID 206 (H): HA 4.370 4.370 4.465 -0.095 RESID 206 (H): C 174.923 174.923 176.768 -1.845 RESID 206 (H): CA 56.585 56.585 57.761 -1.175 RESID 206 (H): CB 30.425 30.425 30.283 0.142 RESID 207 (R): N 123.431 123.431 119.009 4.422 RESID 207 (R): HA 4.171 4.171 4.375 -0.204 RESID 207 (R): C 175.670 175.670 175.363 0.307 RESID 207 (R): CA 55.322 55.322 56.593 -1.271 RESID 207 (R): CB 30.351 30.351 31.737 -1.386 RESID 208 (T): N 117.776 117.776 117.886 -0.110 RESID 208 (T): HA 4.409 4.409 4.508 -0.099 RESID 208 (T): CA 59.768 59.768 61.448 -1.680 RESID 208 (T): CB 69.162 69.162 68.864 0.298 RESID 209 (P): C 176.817 176.817 176.559 0.258 RESID 209 (P): CA 63.045 63.045 63.394 -0.349 RESID 209 (P): CB 31.640 31.640 30.187 1.453 RESID 210 (S): N 116.105 116.105 115.590 0.515 RESID 210 (S): HA 4.267 4.267 4.302 -0.035 RESID 210 (S): C 174.635 174.635 175.850 -1.215 RESID 210 (S): CA 58.149 58.149 60.342 -2.193 RESID 210 (S): CB 63.472 63.472 63.193 0.279 RESID 211 (R): N 122.951 122.951 121.529 1.422 RESID 211 (R): HA 4.482 4.482 4.254 0.228 RESID 211 (R): C 176.038 176.038 178.255 -2.217 RESID 211 (R): CA 55.650 55.650 58.094 -2.444 RESID 211 (R): CB 30.351 30.351 30.038 0.313 RESID 212 (R): N 121.966 121.966 119.807 2.159 RESID 212 (R): HA 4.139 4.139 4.308 -0.169 RESID 212 (R): C 176.569 176.569 176.846 -0.277 RESID 212 (R): CA 56.022 56.022 57.540 -1.518 RESID 212 (R): CB 30.309 30.309 30.317 -0.008 RESID 213 (G): N 109.756 109.756 108.461 1.295 RESID 213 (G): C 173.529 173.529 172.952 0.577 RESID 213 (G): CA 44.745 44.745 44.298 0.447 RESID 214 (F): N 119.740 119.740 120.427 -0.687 RESID 214 (F): HA 4.433 4.433 4.529 -0.096 RESID 214 (F): CA 57.261 57.261 57.382 -0.121 RESID 214 (F): CB 39.163 39.163 39.470 -0.307 RESID 216 (H): C 173.710 173.710 174.149 -0.439 RESID 216 (H): CA 55.699 55.699 56.712 -1.013 RESID 216 (H): CB 30.267 30.267 31.471 -1.204 RESID 217 (N): N 125.295 125.295 116.397 8.898 RESID 217 (N): HA 4.392 4.392 4.451 -0.059 RESID 217 (N): C 176.190 176.190 174.128 2.062 RESID 217 (N): CA 54.567 54.567 54.170 0.397 RESID 217 (N): CB 40.400 40.400 38.014 2.385 RESID 218 (S): N 115.420 115.420 115.200 0.220 RESID 218 (S): HA 4.155 4.155 4.487 -0.332 RESID 218 (S): CA 58.189 58.189 58.980 -0.791 RESID 218 (S): CB 63.538 63.538 64.217 -0.679 N HA C CA CB H RESID 3 (F): 0.166 0.038 0.974 -0.711 0.029 ----- RESID 4 (K): 0.358 -0.083 1.784 2.153 -0.759 ----- RESID 5 (A): 1.878 -0.332 1.833 -0.083 -1.537 ----- RESID 6 (I): -0.558 -0.225 1.451 0.303 0.135 ----- RESID 7 (A): 2.474 -0.263 -0.131 -0.819 -2.164 ----- RESID 8 (Q): -0.590 0.246 0.115 -0.141 -0.692 ----- RESID 9 (Q): 1.719 -0.168 0.974 0.217 -1.044 ----- RESID 10 (T): 0.670 -0.294 -0.610 0.067 -1.530 ----- RESID 11 (A): 0.383 -0.063 1.136 -0.801 -0.747 ----- RESID 12 (Q): 1.445 -0.321 1.407 0.194 -0.193 ----- RESID 13 (E): 1.043 -0.254 -0.059 0.420 -1.091 ----- RESID 14 (V): -0.214 -1.009 -1.197 0.605 -1.155 ----- RESID 15 (L): 0.041 -0.496 1.370 0.909 -1.054 ----- RESID 16 (G): 0.413 ----- 2.861 0.198 ----- ----- RESID 17 (Y): 6.208 0.164 1.721 -1.971 -3.853 ----- RESID 18 (N): -2.312 -0.604 -0.468 0.552 0.865 ----- RESID 19 (R): -0.028 -0.507 -0.319 0.102 0.169 ----- RESID 20 (D): -1.086 0.179 0.446 -1.909 -1.626 ----- RESID 21 (T): 0.696 2.062 1.443 -2.176 0.519 ----- RESID 22 (S): -2.001 0.442 0.852 -0.623 1.075 ----- RESID 23 (G): -5.155 ----- 0.086 0.301 ----- ----- RESID 24 (W): 2.665 -0.755 1.422 1.725 -1.012 ----- RESID 25 (K): 5.425 -0.119 1.133 -1.693 -2.195 ----- RESID 26 (V): 2.258 -0.257 0.832 1.409 -0.086 ----- RESID 27 (V): -1.936 0.325 0.704 -1.010 0.386 ----- RESID 28 (K): 0.934 -0.187 -0.520 1.090 0.713 ----- RESID 29 (T): 3.246 0.246 0.678 -0.127 0.045 ----- RESID 30 (S): -0.321 0.017 -0.084 -0.776 1.181 ----- RESID 31 (K): 7.519 0.457 ----- -1.026 -1.076 ----- RESID 32 (K): ----- -0.601 1.313 0.558 -5.915 ----- RESID 33 (I): 7.823 -0.469 1.226 0.934 -2.025 ----- RESID 34 (T): -0.197 0.136 -0.083 0.592 0.384 ----- RESID 35 (V): -1.751 0.368 0.044 -0.546 1.093 ----- RESID 36 (S): -0.448 0.944 -0.473 0.181 3.070 ----- RESID 37 (S): -5.168 0.774 0.080 0.594 4.170 ----- RESID 38 (K): -6.130 -0.380 -0.591 0.362 -1.527 ----- RESID 39 (A): -2.350 -0.244 0.406 -0.604 -0.683 ----- RESID 40 (S): -5.194 -0.298 0.444 -2.356 -0.832 ----- RESID 41 (R): 9.684 0.374 0.430 -2.243 2.025 ----- RESID 42 (K): -0.678 -0.061 -1.479 -2.806 -0.303 ----- RESID 43 (F): 0.162 0.043 -1.815 -3.382 -1.923 ----- RESID 44 (H): -5.090 -0.018 -0.674 -2.145 -1.596 ----- RESID 45 (G): -0.356 ----- -0.793 -0.495 ----- ----- RESID 46 (N): -3.273 0.006 -1.785 -0.376 0.478 ----- RESID 47 (L): -1.050 -0.343 -0.244 -0.030 -1.986 ----- RESID 48 (Y): -1.295 0.021 -0.071 1.113 1.419 ----- RESID 49 (R): -3.585 -0.191 0.479 -0.751 0.702 ----- RESID 50 (V): 2.775 0.564 -0.438 -1.216 -1.776 ----- RESID 51 (E): -3.968 0.417 0.241 -1.047 1.407 ----- RESID 52 (G): -4.181 ----- -2.296 0.107 ----- ----- RESID 53 (I): -5.387 0.353 1.142 -3.140 0.107 ----- RESID 54 (I): -1.041 0.158 ----- -3.305 0.571 ----- RESID 55 (P): ----- ----- -1.970 -1.217 -3.128 ----- RESID 56 (E): 4.266 -0.058 -0.794 -0.520 0.437 ----- RESID 57 (S): 6.054 -0.880 ----- 0.915 -1.478 ----- RESID 58 (P): ----- ----- 2.269 0.201 -1.052 ----- RESID 59 (A): -0.098 0.290 0.285 0.877 -0.396 ----- RESID 60 (K): -0.129 -0.196 0.124 -0.434 -0.444 ----- RESID 61 (L): 0.917 -0.048 -0.998 -1.408 -0.723 ----- RESID 62 (S): 0.987 -0.165 -0.526 1.140 0.959 ----- RESID 63 (D): -0.245 -0.116 0.401 1.840 0.195 ----- RESID 64 (F): 4.081 -0.209 -0.352 1.502 0.568 ----- RESID 65 (L): 0.044 -0.520 -0.141 2.505 2.640 ----- RESID 66 (Y): -1.580 0.308 -0.095 -2.197 2.607 ----- RESID 67 (Q): 3.284 -0.212 2.452 -1.114 -1.552 ----- RESID 68 (T): -1.677 -0.186 4.506 1.179 0.380 ----- RESID 69 (G): 1.194 ----- 1.067 2.340 ----- ----- RESID 70 (D): -1.088 0.161 -0.359 -1.534 0.304 ----- RESID 71 (R): 2.516 1.305 0.238 -0.565 0.768 ----- RESID 72 (I): -2.200 -0.635 0.629 0.825 -0.667 ----- RESID 73 (T): -1.117 -0.429 -0.518 -1.492 -1.774 ----- RESID 74 (W): -3.857 -0.032 1.031 -0.651 0.779 ----- RESID 75 (D): 4.511 0.021 -0.145 -1.621 -4.344 ----- RESID 76 (K): 5.360 -0.393 0.528 -1.179 -2.615 ----- RESID 77 (S): -0.908 -0.282 -0.119 1.979 0.054 ----- RESID 78 (L): -1.187 -0.015 -0.532 -0.217 0.845 ----- RESID 79 (Q): 0.661 -0.138 1.004 0.054 -0.660 ----- RESID 80 (V): -0.674 -0.396 -0.886 0.694 2.382 ----- RESID 81 (Y): 5.348 0.009 -1.726 2.896 -1.750 ----- RESID 82 (N): 0.422 0.240 0.184 -2.583 0.609 ----- RESID 83 (M): -2.315 0.277 -0.565 -0.571 -0.784 ----- RESID 84 (V): -2.083 0.221 -0.575 -2.324 -0.891 ----- RESID 85 (H): -0.268 -0.303 -1.104 2.115 1.089 ----- RESID 86 (R): 3.677 -0.063 -1.395 0.421 -1.493 ----- RESID 87 (I): 7.279 -0.570 -0.803 1.852 0.002 ----- RESID 88 (D): -2.074 -0.201 ----- -0.091 -2.185 ----- RESID 89 (S): ----- -0.102 0.768 0.577 -0.190 ----- RESID 90 (D): 3.506 0.108 0.526 1.452 1.215 ----- RESID 91 (T): -1.486 0.624 2.012 -0.399 -1.659 ----- RESID 92 (F): -1.092 0.023 -3.328 -0.091 -2.590 ----- RESID 93 (I): 0.996 0.093 0.157 -1.853 -4.038 ----- RESID 94 (C): 3.809 -0.137 -1.395 -0.856 0.433 ----- RESID 95 (H): -1.010 -0.127 -1.039 -2.041 3.879 ----- RESID 96 (T): 2.736 -0.152 0.058 -1.364 0.430 ----- RESID 97 (I): -2.076 -0.237 0.957 1.032 2.278 ----- RESID 98 (T): -4.066 -0.136 0.295 0.700 -0.123 ----- RESID 99 (Q): -11.894 -0.409 0.639 0.191 -0.209 ----- RESID 100 (S): -1.720 -0.250 0.449 0.810 1.459 ----- RESID 101 (F): 0.305 -0.573 0.021 1.559 0.414 ----- RESID 102 (A): -7.157 -0.046 0.735 0.811 0.675 ----- RESID 103 (V): 1.755 -0.124 -0.525 -2.494 0.009 ----- RESID 104 (G): 5.827 ----- -1.344 -1.025 ----- ----- RESID 105 (S): -2.351 -0.192 -0.521 -2.206 -0.751 ----- RESID 106 (I): -1.310 0.011 -0.518 -0.754 -0.298 ----- RESID 107 (S): -1.641 -0.126 ----- 1.366 -0.518 ----- RESID 108 (P): ----- -0.149 -6.122 0.383 -0.849 ----- RESID 109 (R): 1.808 -0.944 1.146 -2.247 1.410 ----- RESID 110 (D): -9.806 0.509 -1.627 -3.503 2.456 ----- RESID 111 (F): -15.419 -0.012 1.603 -1.383 2.540 ----- RESID 112 (I): -4.520 0.143 -0.186 -1.274 -0.123 ----- RESID 113 (D): -1.969 0.371 -1.642 -1.217 1.572 ----- RESID 114 (L): -4.402 -0.088 -0.260 -1.532 1.285 ----- RESID 115 (V): 4.357 -0.500 -0.093 2.120 -1.856 ----- RESID 116 (Y): -3.600 0.942 -0.375 -1.259 2.360 ----- RESID 117 (I): -4.752 0.564 ----- -3.367 3.842 ----- RESID 118 (K): ----- -0.288 -1.591 -0.265 0.512 ----- RESID 119 (R): -2.012 -0.255 0.560 0.946 -0.497 ----- RESID 120 (Y): -2.772 0.172 -0.066 -0.985 1.444 ----- RESID 121 (E): -8.034 0.096 -0.504 -0.848 0.790 ----- RESID 122 (G): -2.278 ----- 1.354 0.052 ----- ----- RESID 123 (N): -4.323 -0.498 -1.812 0.741 -4.045 ----- RESID 124 (M): -2.478 0.258 0.192 -1.823 -3.320 ----- RESID 125 (N): 1.790 0.201 -0.416 -1.353 2.121 ----- RESID 126 (I): -2.835 0.140 2.246 1.800 -1.725 ----- RESID 127 (I): 7.677 -0.109 -0.456 0.520 0.797 ----- RESID 128 (S): -0.161 0.487 -2.045 -0.829 2.808 ----- RESID 129 (S): -7.443 0.461 -1.272 -1.129 0.636 ----- RESID 130 (K): -3.436 -0.712 -1.167 -0.187 -1.464 ----- RESID 131 (S): 0.255 -0.201 -2.136 0.756 1.449 ----- RESID 132 (V): -14.495 0.664 -0.135 -3.008 1.314 ----- RESID 133 (D): -8.444 0.536 -0.039 0.702 1.850 ----- RESID 134 (F): 4.169 0.079 ----- -0.645 4.160 ----- RESID 135 (P): ----- 0.044 -0.228 -0.428 0.009 ----- RESID 136 (E): -0.056 -0.232 -2.426 1.382 0.971 ----- RESID 137 (Y): -4.623 0.364 ----- -3.741 3.676 ----- RESID 139 (P): ----- -0.309 0.094 1.546 -2.052 ----- RESID 140 (S): 7.845 -0.049 -0.676 -1.398 0.669 ----- RESID 141 (S): -4.813 -0.316 0.239 -1.276 -0.172 ----- RESID 142 (N): -0.869 -0.391 -0.158 0.173 -0.186 ----- RESID 143 (Y): -4.785 -0.419 0.137 -2.592 1.825 ----- RESID 144 (I): -0.618 -0.411 -1.048 0.805 -1.188 ----- RESID 145 (R): -1.423 0.591 -0.534 -3.805 -3.147 ----- RESID 146 (G): 2.760 ----- -2.673 -1.831 ----- ----- RESID 147 (Y): -7.352 -0.233 -1.399 2.321 4.358 ----- RESID 148 (N): 3.516 -0.044 0.405 0.311 -0.981 ----- RESID 149 (H): -0.051 -0.370 ----- 0.714 -1.911 ----- RESID 150 (P): ----- -0.412 -2.059 1.055 -0.783 ----- RESID 151 (C): 1.470 0.436 -2.513 -2.684 0.729 ----- RESID 152 (G): -2.980 ----- -0.629 0.159 ----- ----- RESID 153 (F): -3.219 0.426 0.398 -2.292 0.765 ----- RESID 154 (V): 1.623 0.104 1.551 1.010 -0.343 ----- RESID 155 (C): -3.106 0.120 -1.480 -1.879 2.116 ----- RESID 156 (S): -4.116 0.330 ----- -0.258 -0.488 ----- RESID 157 (P): ----- 0.521 0.920 -1.282 0.071 ----- RESID 158 (M): -0.557 -0.318 -1.307 0.763 -1.435 ----- RESID 159 (E): 6.868 -0.372 1.311 0.757 -0.988 ----- RESID 160 (E): -2.921 -0.583 -0.245 1.929 0.998 ----- RESID 161 (N): -7.283 -0.046 ----- -6.189 1.765 ----- RESID 162 (P): ----- -0.739 -0.552 -0.431 0.243 ----- RESID 163 (A): 0.610 -0.175 0.340 0.153 -3.003 ----- RESID 164 (Y): 0.159 0.174 1.889 -4.045 -1.364 ----- RESID 165 (S): -4.971 0.260 1.011 1.671 1.048 ----- RESID 166 (K): -4.109 -0.021 -0.625 1.336 0.446 ----- RESID 167 (L): -1.542 0.827 -0.266 -1.437 2.148 ----- RESID 168 (V): -1.354 -0.336 0.778 1.038 -0.935 ----- RESID 169 (M): 0.251 0.266 0.157 -1.389 -0.991 ----- RESID 170 (F): 1.262 0.352 1.465 0.056 -0.794 ----- RESID 171 (V): 1.960 -0.413 -0.389 0.834 0.351 ----- RESID 172 (Q): 5.640 -1.714 -1.761 -0.059 0.870 ----- RESID 173 (T): 3.652 -1.615 -3.288 3.333 0.773 ----- RESID 174 (E): 3.751 0.061 -1.171 -0.979 1.678 ----- RESID 175 (M): 13.104 1.057 1.565 0.236 1.197 ----- RESID 176 (R): -4.815 -0.107 -0.284 0.175 0.310 ----- RESID 177 (G): 2.066 ----- ----- 1.315 ----- ----- RESID 178 (K): ----- 0.333 0.345 -1.592 -0.092 ----- RESID 179 (L): -1.621 -0.797 -1.416 0.938 0.277 ----- RESID 180 (S): 7.010 0.007 ----- 0.436 -1.337 ----- RESID 182 (S): ----- -0.164 0.985 -0.382 -0.030 ----- RESID 183 (I): 2.815 -0.212 1.636 1.952 -1.014 ----- RESID 184 (I): 1.552 -0.111 0.229 -1.319 -0.511 ----- RESID 185 (E): -0.899 -0.244 1.099 -0.189 0.156 ----- RESID 186 (K): -1.975 -0.068 0.640 -0.059 0.058 ----- RESID 187 (T): -2.938 -0.005 -0.800 -0.552 0.540 ----- RESID 188 (M): 0.088 -0.265 ----- -1.348 -0.332 ----- RESID 189 (P): ----- 0.347 -1.377 1.022 -0.595 ----- RESID 190 (S): 0.122 -0.209 0.191 1.262 -0.709 ----- RESID 191 (N): 0.642 -0.291 0.781 -0.246 -1.994 ----- RESID 192 (L): 2.780 -0.195 -0.796 -0.644 -2.407 ----- RESID 193 (V): 4.066 -0.304 0.067 1.484 0.167 ----- RESID 194 (N): -4.804 -0.157 -1.032 -0.650 -1.191 ----- RESID 195 (F): 0.214 -0.423 -1.494 -0.359 -1.384 ----- RESID 196 (I): -0.018 -0.356 0.856 -1.162 -3.546 ----- RESID 197 (L): -2.834 -0.104 1.385 -0.381 -1.740 ----- RESID 198 (N): 2.568 0.055 1.127 -0.771 -1.095 ----- RESID 199 (A): 1.976 -0.021 -0.789 0.466 -2.669 ----- RESID 200 (K): -1.971 -0.506 -0.613 0.971 -0.235 ----- RESID 201 (D): -0.512 -0.133 0.706 -0.249 -0.563 ----- RESID 202 (G): 1.935 ----- 0.316 0.629 ----- ----- RESID 203 (I): 1.122 -0.878 -0.174 0.111 -1.667 ----- RESID 204 (K): 4.124 -0.351 0.000 -0.346 -1.037 ----- RESID 205 (A): -1.761 0.017 -1.233 -2.075 -0.038 ----- RESID 206 (H): 3.254 -0.095 -1.845 -1.175 0.142 ----- RESID 207 (R): 4.422 -0.204 0.307 -1.271 -1.386 ----- RESID 208 (T): -0.110 -0.099 ----- -1.680 0.298 ----- RESID 209 (P): ----- ----- 0.258 -0.349 1.453 ----- RESID 210 (S): 0.515 -0.035 -1.215 -2.193 0.279 ----- RESID 211 (R): 1.422 0.228 -2.217 -2.444 0.313 ----- RESID 212 (R): 2.159 -0.169 -0.277 -1.518 -0.008 ----- RESID 213 (G): 1.295 ----- 0.577 0.447 ----- ----- RESID 214 (F): -0.687 -0.096 ----- -0.121 -0.307 ----- RESID 216 (H): ----- ----- -0.439 -1.013 -1.204 ----- RESID 217 (N): 8.898 -0.059 2.062 0.397 2.385 ----- RESID 218 (S): 0.220 -0.332 ----- -0.791 -0.679 ----- DATA CS_STAT_INFO N RMS: 3.968 ppm Count: 198 Average Difference: 0.253 +/- 3.970 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 207 Average Difference: 0.067 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 197 Average Difference: 0.091 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 214 Average Difference: 0.356 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 202 Average Difference: 0.138 +/- 1.639 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 121.416 0.917 RESID 2 (D): HA 4.146 4.146 4.342 -0.196 RESID 2 (D): C 176.296 176.296 177.675 -1.379 RESID 2 (D): CA 52.151 52.151 56.600 -4.449 RESID 2 (D): CB 39.756 39.756 40.248 -0.492 RESID 3 (F): N 120.769 120.769 119.108 1.661 RESID 3 (F): HA 4.317 4.317 4.329 -0.012 RESID 3 (F): C 177.588 177.588 177.356 0.232 RESID 3 (F): CA 60.179 60.179 61.027 -0.848 RESID 3 (F): CB 38.549 38.549 38.796 -0.247 RESID 4 (K): N 118.096 118.096 120.642 -2.546 RESID 4 (K): HA 3.788 3.788 4.162 -0.374 RESID 4 (K): C 178.538 178.538 178.440 0.098 RESID 4 (K): CA 59.115 59.115 59.493 -0.378 RESID 4 (K): CB 30.555 30.555 32.402 -1.847 RESID 5 (A): N 121.928 121.928 122.087 -0.159 RESID 5 (A): HA 4.018 4.018 4.078 -0.060 RESID 5 (A): C 180.822 180.822 180.116 0.706 RESID 5 (A): CA 54.422 54.422 55.105 -0.683 RESID 5 (A): CB 17.757 17.757 18.432 -0.675 RESID 6 (I): N 119.096 119.096 117.816 1.280 RESID 6 (I): HA 3.618 3.618 3.795 -0.177 RESID 6 (I): C 179.333 179.333 177.890 1.443 RESID 6 (I): CA 64.694 64.694 64.710 -0.016 RESID 6 (I): CB 37.945 37.945 37.905 0.040 RESID 7 (A): N 125.217 125.217 123.642 1.575 RESID 7 (A): HA 3.703 3.703 4.062 -0.359 RESID 7 (A): C 179.191 179.191 179.409 -0.218 RESID 7 (A): CA 54.860 54.860 55.435 -0.575 RESID 7 (A): CB 15.957 15.957 18.480 -2.523 RESID 8 (Q): N 115.811 115.811 117.058 -1.247 RESID 8 (Q): HA 3.837 3.837 3.403 0.434 RESID 8 (Q): C 178.863 178.863 178.777 0.086 RESID 8 (Q): CA 58.629 58.629 58.967 -0.338 RESID 8 (Q): CB 27.625 27.625 28.544 -0.919 RESID 9 (Q): N 119.722 119.722 118.072 1.650 RESID 9 (Q): HA 3.991 3.991 4.128 -0.137 RESID 9 (Q): C 179.015 179.015 178.309 0.706 RESID 9 (Q): CA 58.499 58.499 58.321 0.178 RESID 9 (Q): CB 27.823 27.823 28.762 -0.939 RESID 10 (T): N 117.989 117.989 116.837 1.152 RESID 10 (T): HA 3.624 3.624 4.245 -0.621 RESID 10 (T): C 175.424 175.424 176.121 -0.697 RESID 10 (T): CA 66.689 66.689 66.130 0.559 RESID 10 (T): CB 67.309 67.309 68.697 -1.388 RESID 11 (A): N 124.197 124.197 123.605 0.592 RESID 11 (A): HA 3.954 3.954 3.969 -0.015 RESID 11 (A): C 180.261 180.261 179.014 1.247 RESID 11 (A): CA 55.441 55.441 55.884 -0.443 RESID 11 (A): CB 17.787 17.787 18.246 -0.459 RESID 12 (Q): N 116.534 116.534 116.057 0.477 RESID 12 (Q): HA 3.894 3.894 4.013 -0.119 RESID 12 (Q): C 178.687 178.687 177.622 1.065 RESID 12 (Q): CA 58.094 58.094 57.887 0.207 RESID 12 (Q): CB 27.890 27.890 28.203 -0.313 RESID 13 (E): N 121.695 121.695 120.322 1.373 RESID 13 (E): HA 3.652 3.652 3.830 -0.178 RESID 13 (E): C 178.191 178.191 178.661 -0.470 RESID 13 (E): CA 58.995 58.995 58.645 0.350 RESID 13 (E): CB 28.219 28.219 29.687 -1.468 RESID 14 (V): N 119.210 119.210 119.599 -0.389 RESID 14 (V): HA 2.817 2.817 3.682 -0.865 RESID 14 (V): C 177.157 177.157 176.977 0.180 RESID 14 (V): CA 65.978 65.978 65.012 0.966 RESID 14 (V): CB 30.934 30.934 32.054 -1.120 RESID 15 (L): N 121.125 121.125 119.875 1.250 RESID 15 (L): HA 3.663 3.663 4.129 -0.466 RESID 15 (L): C 179.097 179.097 178.127 0.970 RESID 15 (L): CA 57.935 57.935 56.807 1.128 RESID 15 (L): CB 40.898 40.898 41.468 -0.570 RESID 16 (G): N 104.873 104.873 105.053 -0.180 RESID 16 (G): C 177.490 177.490 175.489 2.001 RESID 16 (G): CA 46.669 46.669 46.651 0.018 RESID 17 (Y): N 122.752 122.752 119.035 3.717 RESID 17 (Y): HA 4.587 4.587 4.470 0.117 RESID 17 (Y): C 178.789 178.789 177.078 1.711 RESID 17 (Y): CA 56.815 56.815 58.861 -2.046 RESID 17 (Y): CB 34.182 34.182 38.162 -3.980 RESID 18 (N): N 115.698 115.698 117.684 -1.986 RESID 18 (N): HA 4.481 4.481 4.777 -0.295 RESID 18 (N): C 175.851 175.851 176.877 -1.026 RESID 18 (N): CA 55.948 55.948 55.725 0.223 RESID 18 (N): CB 39.822 39.822 38.674 1.148 RESID 19 (R): N 114.982 114.982 116.713 -1.731 RESID 19 (R): HA 4.146 4.146 4.389 -0.243 RESID 19 (R): C 175.244 175.244 175.799 -0.555 RESID 19 (R): CA 55.981 55.981 56.876 -0.895 RESID 19 (R): CB 30.491 30.491 31.084 -0.593 RESID 20 (D): N 120.303 120.303 120.100 0.203 RESID 20 (D): HA 4.684 4.684 4.747 -0.063 RESID 20 (D): C 176.870 176.870 174.628 2.242 RESID 20 (D): CA 52.969 52.969 53.446 -0.477 RESID 20 (D): CB 39.905 39.905 42.365 -2.460 RESID 21 (T): N 116.502 116.502 117.031 -0.529 RESID 21 (T): HA 4.667 4.667 4.223 0.444 RESID 21 (T): C 175.068 175.068 173.141 1.927 RESID 21 (T): CA 61.135 61.135 60.754 0.381 RESID 21 (T): CB 68.622 68.622 69.389 -0.768 RESID 22 (S): N 119.005 119.005 121.350 -2.345 RESID 22 (S): HA 4.865 4.865 4.374 0.491 RESID 22 (S): C 173.891 173.891 174.452 -0.561 RESID 22 (S): CA 57.432 57.432 57.768 -0.336 RESID 22 (S): CB 65.304 65.304 65.886 -0.582 RESID 23 (G): N 109.247 109.247 112.692 -3.445 RESID 23 (G): C 174.150 174.150 174.801 -0.651 RESID 23 (G): CA 45.737 45.737 45.745 -0.008 RESID 24 (W): N 120.504 120.504 119.627 0.877 RESID 24 (W): HA 4.270 4.270 4.687 -0.417 RESID 24 (W): C 176.024 176.024 174.976 1.048 RESID 24 (W): CA 56.522 56.522 56.275 0.247 RESID 24 (W): CB 29.949 29.949 30.734 -0.785 RESID 25 (K): N 124.399 124.399 117.140 7.259 RESID 25 (K): HA 4.502 4.502 4.268 0.234 RESID 25 (K): C 176.084 176.084 174.772 1.312 RESID 25 (K): CA 54.223 54.223 55.306 -1.083 RESID 25 (K): CB 33.853 33.853 36.373 -2.521 RESID 26 (V): N 126.821 126.821 120.990 5.831 RESID 26 (V): HA 3.973 3.973 4.194 -0.221 RESID 26 (V): C 176.604 176.604 175.912 0.692 RESID 26 (V): CA 64.412 64.412 63.112 1.300 RESID 26 (V): CB 31.115 31.115 31.533 -0.418 RESID 27 (V): N 124.356 124.356 125.432 -1.076 RESID 27 (V): HA 4.462 4.462 4.093 0.369 RESID 27 (V): C 175.963 175.963 175.033 0.930 RESID 27 (V): CA 61.863 61.863 62.446 -0.583 RESID 27 (V): CB 33.011 33.011 32.552 0.459 RESID 28 (K): N 120.454 120.454 119.409 1.045 RESID 28 (K): HA 4.407 4.407 4.627 -0.220 RESID 28 (K): C 173.212 173.212 173.900 -0.688 RESID 28 (K): CA 56.598 56.598 55.260 1.338 RESID 28 (K): CB 35.983 35.983 35.927 0.056 RESID 29 (T): N 120.504 120.504 113.349 7.155 RESID 29 (T): HA 5.244 5.244 5.055 0.189 RESID 29 (T): C 174.018 174.018 173.945 0.073 RESID 29 (T): CA 59.868 59.868 60.499 -0.631 RESID 29 (T): CB 70.256 70.256 71.739 -1.483 RESID 30 (S): N 120.172 120.172 119.032 1.140 RESID 30 (S): HA 4.659 4.659 4.742 -0.083 RESID 30 (S): C 173.559 173.559 174.539 -0.980 RESID 30 (S): CA 57.151 57.151 57.484 -0.333 RESID 30 (S): CB 64.401 64.401 63.661 0.740 RESID 31 (K): N 124.389 124.389 116.731 7.658 RESID 31 (K): HA 4.402 4.402 4.021 0.381 RESID 31 (K): CA 57.077 57.077 58.148 -1.071 RESID 31 (K): CB 29.046 29.046 31.283 -2.237 RESID 32 (K): HA 3.746 3.746 4.372 -0.626 RESID 32 (K): C 175.741 175.741 174.086 1.655 RESID 32 (K): CA 57.253 57.253 56.663 0.590 RESID 32 (K): CB 29.089 29.089 33.869 -4.780 RESID 33 (I): N 124.429 124.429 113.447 10.982 RESID 33 (I): HA 4.664 4.664 5.109 -0.445 RESID 33 (I): C 175.558 175.558 174.302 1.256 RESID 33 (I): CA 59.961 59.961 59.489 0.472 RESID 33 (I): CB 38.530 38.530 41.785 -3.255 RESID 34 (T): N 120.542 120.542 119.069 1.473 RESID 34 (T): HA 4.946 4.946 4.802 0.144 RESID 34 (T): C 173.716 173.716 173.328 0.388 RESID 34 (T): CA 61.772 61.772 61.878 -0.106 RESID 34 (T): CB 70.808 70.808 70.327 0.481 RESID 35 (V): N 127.355 127.355 123.499 3.856 RESID 35 (V): HA 4.914 4.914 5.107 -0.193 RESID 35 (V): C 174.900 174.900 174.678 0.222 RESID 35 (V): CA 60.669 60.669 59.304 1.365 RESID 35 (V): CB 33.014 33.014 33.225 -0.211 RESID 36 (S): N 123.669 123.669 122.253 1.416 RESID 36 (S): HA 5.852 5.852 4.746 1.106 RESID 36 (S): C 172.609 172.609 173.504 -0.895 RESID 36 (S): CA 56.620 56.620 56.599 0.021 RESID 36 (S): CB 66.104 66.104 63.330 2.775 RESID 37 (S): N 115.683 115.683 121.186 -5.503 RESID 37 (S): HA 5.822 5.822 4.862 0.960 RESID 37 (S): C 173.183 173.183 173.533 -0.350 RESID 37 (S): CA 56.845 56.845 56.599 0.246 RESID 37 (S): CB 67.888 67.888 64.120 3.768 RESID 38 (K): N 117.976 117.976 128.883 -10.907 RESID 38 (K): HA 4.290 4.290 4.614 -0.324 RESID 38 (K): C 173.875 173.875 174.062 -0.187 RESID 38 (K): CA 54.917 54.917 56.054 -1.137 RESID 38 (K): CB 34.697 34.697 34.554 0.143 RESID 39 (A): N 122.788 122.788 119.565 3.223 RESID 39 (A): HA 4.139 4.139 4.566 -0.427 RESID 39 (A): C 178.207 178.207 175.743 2.464 RESID 39 (A): CA 52.492 52.492 51.487 1.004 RESID 39 (A): CB 17.512 17.512 21.090 -3.578 RESID 40 (S): N 115.317 115.317 118.726 -3.409 RESID 40 (S): HA 3.991 3.991 4.344 -0.353 RESID 40 (S): C 175.788 175.788 175.058 0.730 RESID 40 (S): CA 57.766 57.766 58.933 -1.167 RESID 40 (S): CB 62.928 62.928 64.413 -1.485 RESID 41 (R): N 124.352 124.352 121.428 2.924 RESID 41 (R): HA 4.332 4.332 4.269 0.063 RESID 41 (R): C 176.820 176.820 175.784 1.036 RESID 41 (R): CA 55.609 55.609 55.972 -0.363 RESID 41 (R): CB 29.732 29.732 30.232 -0.500 RESID 42 (K): N 117.484 117.484 115.624 1.860 RESID 42 (K): HA 4.138 4.138 4.000 0.138 RESID 42 (K): C 174.695 174.695 175.141 -0.446 RESID 42 (K): CA 54.752 54.752 57.981 -3.229 RESID 42 (K): CB 32.317 32.317 29.648 2.669 RESID 43 (F): N 115.567 115.567 118.706 -3.139 RESID 43 (F): HA 4.480 4.480 4.568 -0.088 RESID 43 (F): C 172.238 172.238 174.421 -2.183 RESID 43 (F): CA 54.147 54.147 59.532 -5.385 RESID 43 (F): CB 38.506 38.506 40.659 -2.153 RESID 44 (H): N 118.366 118.366 121.050 -2.684 RESID 44 (H): HA 4.657 4.657 4.746 -0.089 RESID 44 (H): C 173.209 173.209 173.833 -0.624 RESID 44 (H): CA 54.180 54.180 56.243 -2.063 RESID 44 (H): CB 27.387 27.387 29.503 -2.115 RESID 45 (G): N 113.131 113.131 112.082 1.049 RESID 45 (G): C 170.998 170.998 172.216 -1.218 RESID 45 (G): CA 44.204 44.204 44.660 -0.456 RESID 46 (N): N 117.871 117.871 119.287 -1.416 RESID 46 (N): HA 4.936 4.936 5.099 -0.163 RESID 46 (N): C 172.941 172.941 174.374 -1.433 RESID 46 (N): CA 52.825 52.825 52.093 0.732 RESID 46 (N): CB 40.700 40.700 41.689 -0.989 RESID 47 (L): N 122.499 122.499 122.934 -0.435 RESID 47 (L): HA 4.798 4.798 5.178 -0.380 RESID 47 (L): C 174.649 174.649 175.396 -0.747 RESID 47 (L): CA 53.634 53.634 54.204 -0.570 RESID 47 (L): CB 42.959 42.959 44.165 -1.206 RESID 48 (Y): N 123.099 123.099 123.939 -0.840 RESID 48 (Y): HA 5.307 5.307 5.293 0.014 RESID 48 (Y): C 174.407 174.407 174.584 -0.177 RESID 48 (Y): CA 57.407 57.407 56.450 0.957 RESID 48 (Y): CB 42.205 42.205 41.246 0.959 RESID 49 (R): N 121.786 121.786 126.254 -4.468 RESID 49 (R): HA 4.892 4.892 5.161 -0.269 RESID 49 (R): C 174.594 174.594 175.325 -0.731 RESID 49 (R): CA 53.395 53.395 54.411 -1.016 RESID 49 (R): CB 33.130 33.130 31.428 1.702 RESID 50 (V): N 129.112 129.112 122.650 6.462 RESID 50 (V): HA 5.176 5.176 4.821 0.355 RESID 50 (V): C 173.153 173.153 174.918 -1.765 RESID 50 (V): CA 59.039 59.039 60.540 -1.501 RESID 50 (V): CB 33.643 33.643 33.819 -0.176 RESID 51 (E): N 125.509 125.509 125.677 -0.168 RESID 51 (E): HA 5.616 5.616 4.990 0.626 RESID 51 (E): C 174.947 174.947 174.560 0.387 RESID 51 (E): CA 53.530 53.530 55.627 -2.097 RESID 51 (E): CB 34.069 34.069 32.893 1.176 RESID 52 (G): N 108.717 108.717 111.663 -2.946 RESID 52 (G): C 170.020 170.020 172.262 -2.242 RESID 52 (G): CA 44.267 44.267 44.524 -0.257 RESID 53 (I): N 119.599 119.599 123.749 -4.150 RESID 53 (I): HA 4.916 4.916 4.767 0.149 RESID 53 (I): C 176.261 176.261 175.221 1.040 RESID 53 (I): CA 58.666 58.666 61.523 -2.857 RESID 53 (I): CB 38.514 38.514 39.112 -0.598 RESID 54 (I): N 126.831 126.831 127.037 -0.206 RESID 54 (I): HA 4.562 4.562 4.471 0.091 RESID 54 (I): CA 54.774 54.774 57.700 -2.926 RESID 54 (I): CB 39.352 39.352 38.978 0.374 RESID 55 (P): C 173.631 173.631 176.054 -2.423 RESID 55 (P): CA 62.024 62.024 63.014 -0.990 RESID 55 (P): CB 26.734 26.734 29.428 -2.694 RESID 56 (E): N 122.765 122.765 120.896 1.869 RESID 56 (E): HA 4.528 4.528 4.459 0.069 RESID 56 (E): C 174.166 174.166 174.120 0.046 RESID 56 (E): CA 53.885 53.885 54.489 -0.604 RESID 56 (E): CB 33.707 33.707 33.120 0.587 RESID 57 (S): N 119.748 119.748 115.465 4.283 RESID 57 (S): HA 4.144 4.144 5.233 -1.089 RESID 57 (S): CA 56.583 56.583 55.993 0.590 RESID 57 (S): CB 62.633 62.633 63.456 -0.824 RESID 58 (P): C 179.614 179.614 177.685 1.929 RESID 58 (P): CA 65.360 65.360 65.195 0.165 RESID 58 (P): CB 30.461 30.461 31.413 -0.952 RESID 59 (A): N 120.864 120.864 120.666 0.198 RESID 59 (A): HA 4.519 4.519 4.216 0.303 RESID 59 (A): C 179.421 179.421 179.354 0.067 RESID 59 (A): CA 54.970 54.970 54.139 0.831 RESID 59 (A): CB 18.206 18.206 18.678 -0.472 RESID 60 (K): N 119.663 119.663 119.188 0.475 RESID 60 (K): HA 3.876 3.876 4.134 -0.258 RESID 60 (K): C 179.075 179.075 178.893 0.182 RESID 60 (K): CA 58.527 58.527 58.473 0.054 RESID 60 (K): CB 31.790 31.790 32.203 -0.412 RESID 61 (L): N 120.274 120.274 119.648 0.626 RESID 61 (L): HA 4.395 4.395 4.561 -0.166 RESID 61 (L): C 177.429 177.429 178.420 -0.991 RESID 61 (L): CA 56.969 56.969 58.545 -1.576 RESID 61 (L): CB 41.168 41.168 41.989 -0.821 RESID 62 (S): N 112.635 112.635 111.727 0.908 RESID 62 (S): HA 3.967 3.967 4.136 -0.169 RESID 62 (S): C 175.145 175.145 175.688 -0.543 RESID 62 (S): CA 61.731 61.731 60.802 0.929 RESID 62 (S): CB 63.288 63.288 62.799 0.489 RESID 63 (D): N 121.374 121.374 121.325 0.049 RESID 63 (D): HA 4.393 4.393 4.474 -0.081 RESID 63 (D): C 177.564 177.564 177.033 0.531 RESID 63 (D): CA 57.802 57.802 56.105 1.697 RESID 63 (D): CB 41.339 41.339 41.351 -0.012 RESID 64 (F): N 119.423 119.423 115.825 3.598 RESID 64 (F): HA 3.864 3.864 4.142 -0.278 RESID 64 (F): C 176.624 176.624 176.828 -0.204 RESID 64 (F): CA 60.486 60.486 59.035 1.451 RESID 64 (F): CB 39.444 39.444 39.398 0.046 RESID 65 (L): N 115.895 115.895 117.650 -1.755 RESID 65 (L): HA 3.881 3.881 4.279 -0.398 RESID 65 (L): C 177.118 177.118 177.155 -0.037 RESID 65 (L): CA 55.675 55.675 53.548 2.127 RESID 65 (L): CB 42.014 42.014 39.550 2.464 RESID 66 (Y): N 120.553 120.553 121.896 -1.343 RESID 66 (Y): HA 4.283 4.283 3.890 0.393 RESID 66 (Y): C 176.452 176.452 175.656 0.796 RESID 66 (Y): CA 59.331 59.331 61.490 -2.159 RESID 66 (Y): CB 40.722 40.722 38.291 2.431 RESID 67 (Q): N 115.881 115.881 111.371 4.510 RESID 67 (Q): HA 3.934 3.934 4.077 -0.143 RESID 67 (Q): C 177.130 177.130 174.842 2.288 RESID 67 (Q): CA 55.503 55.503 56.150 -0.647 RESID 67 (Q): CB 27.959 27.959 29.908 -1.949 RESID 68 (T): N 110.296 110.296 111.882 -1.586 RESID 68 (T): HA 4.292 4.292 4.362 -0.070 RESID 68 (T): C 177.759 177.759 173.694 4.065 RESID 68 (T): CA 62.585 62.585 62.350 0.235 RESID 68 (T): CB 68.860 68.860 68.437 0.423 RESID 69 (G): N 109.779 109.779 108.414 1.365 RESID 69 (G): C 174.517 174.517 173.652 0.865 RESID 69 (G): CA 47.352 47.352 44.828 2.523 RESID 70 (D): N 117.895 117.895 118.777 -0.882 RESID 70 (D): HA 4.838 4.838 4.556 0.282 RESID 70 (D): C 176.997 176.997 177.161 -0.164 RESID 70 (D): CA 53.570 53.570 54.911 -1.341 RESID 70 (D): CB 41.634 41.634 40.542 1.092 RESID 71 (R): N 122.868 122.868 120.329 2.539 RESID 71 (R): HA 4.875 4.875 3.811 1.064 RESID 71 (R): C 176.407 176.407 176.116 0.291 RESID 71 (R): CA 57.751 57.751 58.255 -0.505 RESID 71 (R): CB 29.873 29.873 29.174 0.699 RESID 72 (I): N 108.545 108.545 111.319 -2.774 RESID 72 (I): HA 3.631 3.631 3.979 -0.348 RESID 72 (I): C 176.399 176.399 175.750 0.649 RESID 72 (I): CA 61.770 61.770 61.065 0.705 RESID 72 (I): CB 36.540 36.540 37.099 -0.559 RESID 73 (T): N 114.002 114.002 115.055 -1.053 RESID 73 (T): HA 3.919 3.919 4.134 -0.215 RESID 73 (T): C 174.606 174.606 175.741 -1.135 RESID 73 (T): CA 64.444 64.444 65.032 -0.588 RESID 73 (T): CB 68.375 68.375 69.624 -1.249 RESID 74 (W): N 114.518 114.518 118.782 -4.264 RESID 74 (W): HA 4.808 4.808 5.046 -0.238 RESID 74 (W): C 175.546 175.546 175.096 0.450 RESID 74 (W): CA 54.686 54.686 56.573 -1.887 RESID 74 (W): CB 30.692 30.692 29.614 1.078 RESID 75 (D): N 123.005 123.005 121.099 1.906 RESID 75 (D): HA 4.153 4.153 4.766 -0.613 RESID 75 (D): C 175.117 175.117 177.125 -2.008 RESID 75 (D): CA 52.234 52.234 52.361 -0.127 RESID 75 (D): CB 37.218 37.218 42.876 -5.658 RESID 76 (K): N 120.168 120.168 119.366 0.802 RESID 76 (K): HA 4.135 4.135 4.139 -0.004 RESID 76 (K): C 176.794 176.794 176.674 0.120 RESID 76 (K): CA 55.499 55.499 57.225 -1.726 RESID 76 (K): CB 31.013 31.013 33.051 -2.038 RESID 77 (S): N 114.046 114.046 114.091 -0.045 RESID 77 (S): HA 4.265 4.265 4.663 -0.398 RESID 77 (S): C 173.582 173.582 173.522 0.060 RESID 77 (S): CA 59.743 59.743 58.518 1.225 RESID 77 (S): CB 63.740 63.740 64.764 -1.024 RESID 78 (L): N 119.968 119.968 120.070 -0.102 RESID 78 (L): HA 4.667 4.667 4.645 0.022 RESID 78 (L): C 175.475 175.475 175.939 -0.464 RESID 78 (L): CA 53.478 53.478 54.325 -0.847 RESID 78 (L): CB 44.631 44.631 44.582 0.049 RESID 79 (Q): N 115.931 115.931 117.241 -1.310 RESID 79 (Q): HA 4.392 4.392 4.603 -0.211 RESID 79 (Q): C 175.220 175.220 174.606 0.614 RESID 79 (Q): CA 56.317 56.317 56.099 0.218 RESID 79 (Q): CB 31.409 31.409 32.885 -1.476 RESID 80 (V): N 118.138 118.138 117.927 0.211 RESID 80 (V): HA 3.987 3.987 4.335 -0.348 RESID 80 (V): C 173.205 173.205 174.073 -0.868 RESID 80 (V): CA 61.277 61.277 60.805 0.472 RESID 80 (V): CB 37.170 37.170 34.260 2.910 RESID 81 (Y): N 128.849 128.849 124.593 4.256 RESID 81 (Y): HA 4.662 4.662 4.600 0.062 RESID 81 (Y): C 172.310 172.310 174.629 -2.319 RESID 81 (Y): CA 58.316 58.316 55.373 2.943 RESID 81 (Y): CB 38.789 38.789 39.723 -0.934 RESID 82 (N): N 121.701 121.701 120.299 1.402 RESID 82 (N): HA 5.040 5.040 4.902 0.138 RESID 82 (N): C 173.823 173.823 173.883 -0.060 RESID 82 (N): CA 50.592 50.592 53.432 -2.840 RESID 82 (N): CB 41.113 41.113 42.190 -1.077 RESID 83 (M): N 124.666 124.666 125.051 -0.385 RESID 83 (M): HA 4.677 4.677 4.343 0.334 RESID 83 (M): C 175.280 175.280 176.194 -0.914 RESID 83 (M): CA 55.918 55.918 55.918 0.000 RESID 83 (M): CB 31.103 31.103 31.387 -0.284 RESID 84 (V): N 120.486 120.486 125.226 -4.740 RESID 84 (V): HA 4.378 4.378 4.179 0.199 RESID 84 (V): C 175.646 175.646 176.522 -0.876 RESID 84 (V): CA 61.463 61.463 63.609 -2.146 RESID 84 (V): CB 32.106 32.106 32.428 -0.322 RESID 85 (H): N 119.123 119.123 120.281 -1.158 RESID 85 (H): HA 4.504 4.504 4.700 -0.196 RESID 85 (H): C 172.377 172.377 173.648 -1.271 RESID 85 (H): CA 56.983 56.983 54.833 2.150 RESID 85 (H): CB 32.759 32.759 30.553 2.206 RESID 86 (R): N 130.951 130.951 127.156 3.795 RESID 86 (R): HA 4.284 4.284 4.321 -0.037 RESID 86 (R): C 174.136 174.136 175.902 -1.766 RESID 86 (R): CA 55.936 55.936 55.664 0.272 RESID 86 (R): CB 29.547 29.547 30.272 -0.725 RESID 87 (I): N 128.363 128.363 121.996 6.367 RESID 87 (I): HA 3.873 3.873 4.064 -0.191 RESID 87 (I): C 175.677 175.677 176.274 -0.597 RESID 87 (I): CA 63.172 63.172 61.301 1.871 RESID 87 (I): CB 38.594 38.594 38.160 0.434 RESID 88 (D): N 116.735 116.735 118.819 -2.084 RESID 88 (D): HA 4.514 4.514 4.617 -0.103 RESID 88 (D): CA 53.431 53.431 53.147 0.284 RESID 88 (D): CB 39.982 39.982 42.878 -2.896 RESID 89 (S): HA 4.165 4.165 4.235 -0.070 RESID 89 (S): C 174.905 174.905 174.019 0.886 RESID 89 (S): CA 61.560 61.560 60.565 0.996 RESID 89 (S): CB 63.238 63.238 63.129 0.109 RESID 90 (D): N 121.157 121.157 114.608 6.549 RESID 90 (D): HA 4.893 4.893 4.780 0.113 RESID 90 (D): C 174.653 174.653 173.637 1.016 RESID 90 (D): CA 54.794 54.794 52.724 2.071 RESID 90 (D): CB 43.415 43.415 41.028 2.387 RESID 91 (T): N 114.317 114.317 115.313 -0.996 RESID 91 (T): HA 5.866 5.866 4.687 1.179 RESID 91 (T): C 174.424 174.424 172.600 1.824 RESID 91 (T): CA 61.596 61.596 61.884 -0.288 RESID 91 (T): CB 68.970 68.970 69.933 -0.964 RESID 92 (F): N 124.215 124.215 125.374 -1.159 RESID 92 (F): HA 4.934 4.934 4.864 0.070 RESID 92 (F): C 170.565 170.565 173.987 -3.422 RESID 92 (F): CA 56.119 56.119 56.022 0.097 RESID 92 (F): CB 41.015 41.015 43.548 -2.533 RESID 93 (I): N 118.597 118.597 118.415 0.182 RESID 93 (I): HA 4.807 4.807 4.997 -0.190 RESID 93 (I): C 174.565 174.565 174.455 0.110 RESID 93 (I): CA 57.936 57.936 60.108 -2.172 RESID 93 (I): CB 36.938 36.938 41.099 -4.162 RESID 94 (C): N 130.103 130.103 127.332 2.771 RESID 94 (C): HA 5.034 5.034 5.008 0.026 RESID 94 (C): C 172.476 172.476 174.235 -1.759 RESID 94 (C): CA 55.248 55.248 56.268 -1.020 RESID 94 (C): CB 31.075 31.075 30.312 0.763 RESID 95 (H): N 128.284 128.284 130.047 -1.763 RESID 95 (H): HA 5.569 5.569 5.132 0.437 RESID 95 (H): C 173.386 173.386 174.511 -1.125 RESID 95 (H): CA 52.498 52.498 54.936 -2.438 RESID 95 (H): CB 34.160 34.160 28.450 5.710 RESID 96 (T): N 124.458 124.458 124.195 0.263 RESID 96 (T): HA 4.827 4.827 4.601 0.226 RESID 96 (T): C 174.121 174.121 173.797 0.324 RESID 96 (T): CA 61.040 61.040 62.308 -1.268 RESID 96 (T): CB 70.662 70.662 69.052 1.610 RESID 97 (I): N 122.996 122.996 129.700 -6.704 RESID 97 (I): HA 4.515 4.515 4.213 0.302 RESID 97 (I): C 177.083 177.083 175.117 1.966 RESID 97 (I): CA 60.245 60.245 59.932 0.313 RESID 97 (I): CB 40.306 40.306 36.310 3.996 RESID 98 (T): N 120.193 120.193 124.603 -4.410 RESID 98 (T): HA 4.638 4.638 4.753 -0.115 RESID 98 (T): C 174.673 174.673 173.558 1.115 RESID 98 (T): CA 62.118 62.118 61.436 0.682 RESID 98 (T): CB 70.283 70.283 70.180 0.103 RESID 99 (Q): N 116.025 116.025 127.707 -11.682 RESID 99 (Q): HA 4.285 4.285 4.674 -0.389 RESID 99 (Q): C 175.903 175.903 175.520 0.383 RESID 99 (Q): CA 55.308 55.308 54.840 0.468 RESID 99 (Q): CB 28.375 28.375 28.908 -0.533 RESID 100 (S): N 115.526 115.526 119.892 -4.366 RESID 100 (S): HA 4.198 4.198 4.415 -0.217 RESID 100 (S): C 174.014 174.014 173.671 0.343 RESID 100 (S): CA 58.264 58.264 57.876 0.388 RESID 100 (S): CB 63.736 63.736 61.790 1.946 RESID 101 (F): N 121.309 121.309 120.531 0.778 RESID 101 (F): HA 4.681 4.681 4.534 0.147 RESID 101 (F): C 175.259 175.259 174.653 0.606 RESID 101 (F): CA 56.171 56.171 56.106 0.065 RESID 101 (F): CB 40.649 40.649 37.789 2.860 RESID 102 (A): N 123.242 123.242 130.336 -7.094 RESID 102 (A): HA 4.118 4.118 4.806 -0.688 RESID 102 (A): C 178.263 178.263 176.596 1.667 RESID 102 (A): CA 52.884 52.884 50.822 2.062 RESID 102 (A): CB 17.814 17.814 19.058 -1.244 RESID 103 (V): N 119.609 119.609 121.770 -2.161 RESID 103 (V): HA 3.634 3.634 4.371 -0.737 RESID 103 (V): C 176.103 176.103 177.494 -1.391 RESID 103 (V): CA 62.671 62.671 63.563 -0.892 RESID 103 (V): CB 30.424 30.424 30.501 -0.077 RESID 104 (G): N 110.018 110.018 108.377 1.641 RESID 104 (G): C 174.127 174.127 174.843 -0.716 RESID 104 (G): CA 44.724 44.724 46.093 -1.369 RESID 105 (S): N 115.066 115.066 114.271 0.795 RESID 105 (S): HA 4.143 4.143 4.579 -0.436 RESID 105 (S): C 174.142 174.142 173.609 0.533 RESID 105 (S): CA 59.031 59.031 59.064 -0.033 RESID 105 (S): CB 62.920 62.920 65.870 -2.950 RESID 106 (I): N 121.510 121.510 124.467 -2.957 RESID 106 (I): HA 4.144 4.144 3.998 0.146 RESID 106 (I): C 175.253 175.253 175.360 -0.107 RESID 106 (I): CA 60.849 60.849 63.116 -2.267 RESID 106 (I): CB 38.332 38.332 38.383 -0.051 RESID 107 (S): N 122.966 122.966 123.928 -0.962 RESID 107 (S): HA 4.490 4.490 4.813 -0.323 RESID 107 (S): CA 57.708 57.708 55.499 2.209 RESID 107 (S): CB 61.737 61.737 62.410 -0.673 RESID 108 (P): HA 4.453 4.453 4.276 0.177 RESID 108 (P): C 170.083 170.083 175.598 -5.515 RESID 108 (P): CA 64.208 64.208 63.695 0.513 RESID 108 (P): CB 31.576 31.576 32.047 -0.471 RESID 109 (R): N 125.119 125.119 124.441 0.678 RESID 109 (R): HA 3.884 3.884 4.609 -0.725 RESID 109 (R): C 175.759 175.759 174.265 1.494 RESID 109 (R): CA 52.507 52.507 55.177 -2.670 RESID 109 (R): CB 35.416 35.416 33.995 1.421 RESID 110 (D): N 116.862 116.862 123.150 -6.288 RESID 110 (D): HA 5.446 5.446 5.099 0.347 RESID 110 (D): C 173.021 173.021 174.654 -1.633 RESID 110 (D): CA 50.665 50.665 53.339 -2.674 RESID 110 (D): CB 45.168 45.168 43.854 1.314 RESID 111 (F): N 113.819 113.819 124.896 -11.077 RESID 111 (F): HA 4.794 4.794 4.854 -0.060 RESID 111 (F): C 174.977 174.977 174.480 0.497 RESID 111 (F): CA 56.057 56.057 55.792 0.265 RESID 111 (F): CB 43.518 43.518 42.841 0.677 RESID 112 (I): N 123.640 123.640 123.842 -0.202 RESID 112 (I): HA 4.963 4.963 4.825 0.138 RESID 112 (I): C 173.909 173.909 174.685 -0.776 RESID 112 (I): CA 57.348 57.348 59.031 -1.683 RESID 112 (I): CB 37.257 37.257 38.318 -1.061 RESID 113 (D): N 122.567 122.567 124.259 -1.692 RESID 113 (D): HA 5.307 5.307 5.056 0.251 RESID 113 (D): C 173.411 173.411 175.558 -2.147 RESID 113 (D): CA 52.060 52.060 52.499 -0.439 RESID 113 (D): CB 44.810 44.810 41.420 3.390 RESID 114 (L): N 123.507 123.507 126.704 -3.197 RESID 114 (L): HA 4.450 4.450 4.829 -0.379 RESID 114 (L): C 174.315 174.315 174.630 -0.315 RESID 114 (L): CA 53.454 53.454 54.925 -1.471 RESID 114 (L): CB 44.149 44.149 42.722 1.427 RESID 115 (V): N 130.569 130.569 126.373 4.196 RESID 115 (V): HA 4.400 4.400 4.889 -0.489 RESID 115 (V): C 173.296 173.296 173.435 -0.139 RESID 115 (V): CA 61.470 61.470 59.403 2.067 RESID 115 (V): CB 32.174 32.174 34.100 -1.926 RESID 116 (Y): N 126.918 126.918 130.591 -3.673 RESID 116 (Y): HA 6.164 6.164 5.429 0.735 RESID 116 (Y): C 173.673 173.673 174.563 -0.890 RESID 116 (Y): CA 53.935 53.935 56.130 -2.195 RESID 116 (Y): CB 43.076 43.076 40.212 2.864 RESID 117 (I): N 126.112 126.112 130.565 -4.453 RESID 117 (I): HA 5.021 5.021 4.796 0.225 RESID 117 (I): CA 57.189 57.189 61.190 -4.001 RESID 117 (I): CB 40.943 40.943 37.814 3.129 RESID 118 (K): HA 3.780 3.780 4.674 -0.894 RESID 118 (K): C 173.257 173.257 174.674 -1.417 RESID 118 (K): CA 54.140 54.140 54.434 -0.294 RESID 118 (K): CB 35.249 35.249 36.501 -1.252 RESID 119 (R): N 125.399 125.399 127.024 -1.625 RESID 119 (R): HA 4.804 4.804 5.141 -0.337 RESID 119 (R): C 175.845 175.845 175.658 0.187 RESID 119 (R): CA 54.840 54.840 54.560 0.280 RESID 119 (R): CB 29.686 29.686 30.829 -1.143 RESID 120 (Y): N 122.871 122.871 126.476 -3.605 RESID 120 (Y): HA 4.501 4.501 4.267 0.234 RESID 120 (Y): C 175.827 175.827 175.713 0.114 RESID 120 (Y): CA 57.006 57.006 58.276 -1.270 RESID 120 (Y): CB 40.326 40.326 38.386 1.940 RESID 121 (E): N 119.532 119.532 127.722 -8.190 RESID 121 (E): HA 4.147 4.147 4.028 0.119 RESID 121 (E): C 176.649 176.649 177.458 -0.809 RESID 121 (E): CA 56.898 56.898 57.886 -0.988 RESID 121 (E): CB 29.281 29.281 28.423 0.858 RESID 122 (G): N 109.404 109.404 112.336 -2.932 RESID 122 (G): C 175.257 175.257 174.146 1.111 RESID 122 (G): CA 45.799 45.799 45.731 0.068 RESID 123 (N): N 112.914 112.914 117.819 -4.905 RESID 123 (N): HA 4.328 4.328 4.827 -0.499 RESID 123 (N): C 171.712 171.712 173.740 -2.028 RESID 123 (N): CA 54.040 54.040 53.743 0.297 RESID 123 (N): CB 36.694 36.694 41.041 -4.347 RESID 124 (M): N 114.896 114.896 118.149 -3.253 RESID 124 (M): HA 5.182 5.182 4.839 0.343 RESID 124 (M): C 173.877 173.877 173.532 0.345 RESID 124 (M): CA 53.750 53.750 55.853 -2.103 RESID 124 (M): CB 34.239 34.239 37.406 -3.167 RESID 125 (N): N 124.535 124.535 123.812 0.723 RESID 125 (N): HA 5.566 5.566 5.201 0.365 RESID 125 (N): C 173.916 173.916 174.628 -0.712 RESID 125 (N): CA 51.420 51.420 53.224 -1.804 RESID 125 (N): CB 42.107 42.107 39.142 2.965 RESID 126 (I): N 120.766 120.766 123.654 -2.888 RESID 126 (I): HA 5.400 5.400 5.083 0.317 RESID 126 (I): C 175.992 175.992 173.916 2.076 RESID 126 (I): CA 60.229 60.229 59.365 0.864 RESID 126 (I): CB 40.568 40.568 41.360 -0.792 RESID 127 (I): N 131.913 131.913 124.936 6.977 RESID 127 (I): HA 5.050 5.050 5.258 -0.208 RESID 127 (I): C 174.799 174.799 175.185 -0.386 RESID 127 (I): CA 59.891 59.891 59.359 0.532 RESID 127 (I): CB 39.772 39.772 39.072 0.700 RESID 128 (S): N 122.400 122.400 123.287 -0.887 RESID 128 (S): HA 5.580 5.580 4.914 0.666 RESID 128 (S): C 172.763 172.763 174.235 -1.472 RESID 128 (S): CA 56.187 56.187 56.948 -0.761 RESID 128 (S): CB 66.656 66.656 63.349 3.307 RESID 129 (S): N 113.947 113.947 121.714 -7.767 RESID 129 (S): HA 5.704 5.704 5.619 0.085 RESID 129 (S): C 172.571 172.571 173.986 -1.415 RESID 129 (S): CA 55.889 55.889 56.593 -0.704 RESID 129 (S): CB 66.425 66.425 66.284 0.142 RESID 130 (K): N 117.050 117.050 120.558 -3.508 RESID 130 (K): HA 3.882 3.882 5.047 -1.165 RESID 130 (K): C 174.646 174.646 175.920 -1.274 RESID 130 (K): CA 55.295 55.295 55.228 0.067 RESID 130 (K): CB 35.341 35.341 37.224 -1.883 RESID 131 (S): N 122.397 122.397 120.795 1.602 RESID 131 (S): HA 4.468 4.468 4.705 -0.237 RESID 131 (S): C 172.284 172.284 174.792 -2.508 RESID 131 (S): CA 59.160 59.160 58.649 0.511 RESID 131 (S): CB 63.528 63.528 62.547 0.981 RESID 132 (V): N 110.802 110.802 125.320 -14.518 RESID 132 (V): HA 4.664 4.664 4.346 0.318 RESID 132 (V): C 174.298 174.298 176.016 -1.718 RESID 132 (V): CA 58.311 58.311 61.786 -3.475 RESID 132 (V): CB 36.268 36.268 34.196 2.072 RESID 133 (D): N 120.638 120.638 127.567 -6.929 RESID 133 (D): HA 4.669 4.669 4.786 -0.117 RESID 133 (D): C 175.097 175.097 175.459 -0.362 RESID 133 (D): CA 53.626 53.626 52.789 0.837 RESID 133 (D): CB 41.293 41.293 39.021 2.272 RESID 134 (F): N 124.955 124.955 119.170 5.785 RESID 134 (F): HA 5.197 5.197 4.938 0.259 RESID 134 (F): CA 53.945 53.945 54.396 -0.451 RESID 134 (F): CB 41.914 41.914 38.138 3.776 RESID 135 (P): HA 4.156 4.156 3.993 0.163 RESID 135 (P): C 176.345 176.345 177.161 -0.816 RESID 135 (P): CA 64.849 64.849 65.132 -0.283 RESID 135 (P): CB 31.656 31.656 31.994 -0.338 RESID 136 (E): N 114.527 114.527 115.939 -1.412 RESID 136 (E): HA 3.775 3.775 3.968 -0.193 RESID 136 (E): C 175.166 175.166 175.459 -0.293 RESID 136 (E): CA 57.898 57.898 56.990 0.908 RESID 136 (E): CB 29.097 29.097 29.627 -0.530 RESID 137 (Y): N 117.394 117.394 118.080 -0.686 RESID 137 (Y): HA 4.508 4.508 4.583 -0.075 RESID 137 (Y): CA 55.684 55.684 56.222 -0.538 RESID 137 (Y): CB 39.825 39.825 40.315 -0.489 RESID 139 (P): HA 4.302 4.302 4.747 -0.445 RESID 139 (P): C 175.921 175.921 176.507 -0.586 RESID 139 (P): CA 63.487 63.487 61.867 1.621 RESID 139 (P): CB 31.420 31.420 33.680 -2.260 RESID 140 (S): N 120.624 120.624 112.678 7.946 RESID 140 (S): HA 4.801 4.801 4.870 -0.069 RESID 140 (S): C 174.609 174.609 174.944 -0.335 RESID 140 (S): CA 56.170 56.170 57.214 -1.044 RESID 140 (S): CB 66.261 66.261 63.858 2.403 RESID 141 (S): N 114.421 114.421 114.801 -0.380 RESID 141 (S): HA 3.930 3.930 4.499 -0.569 RESID 141 (S): C 175.136 175.136 175.400 -0.264 RESID 141 (S): CA 59.248 59.248 59.794 -0.546 RESID 141 (S): CB 62.890 62.890 63.406 -0.516 RESID 142 (N): N 117.111 117.111 118.869 -1.758 RESID 142 (N): HA 4.138 4.138 4.534 -0.396 RESID 142 (N): C 173.560 173.560 174.419 -0.859 RESID 142 (N): CA 54.284 54.284 53.890 0.394 RESID 142 (N): CB 38.419 38.419 39.019 -0.600 RESID 143 (Y): N 113.817 113.817 116.973 -3.156 RESID 143 (Y): HA 4.667 4.667 4.904 -0.237 RESID 143 (Y): C 175.094 175.094 174.926 0.168 RESID 143 (Y): CA 54.238 54.238 56.686 -2.448 RESID 143 (Y): CB 41.456 41.456 38.941 2.515 RESID 144 (I): N 123.405 123.405 124.684 -1.279 RESID 144 (I): HA 3.986 3.986 4.490 -0.504 RESID 144 (I): C 174.733 174.733 175.212 -0.479 RESID 144 (I): CA 60.407 60.407 59.199 1.208 RESID 144 (I): CB 38.228 38.228 39.830 -1.602 RESID 145 (R): N 129.790 129.790 131.512 -1.722 RESID 145 (R): HA 4.949 4.949 4.732 0.217 RESID 145 (R): C 176.201 176.201 176.585 -0.384 RESID 145 (R): CA 52.885 52.885 54.831 -1.946 RESID 145 (R): CB 26.459 26.459 28.708 -2.249 RESID 146 (G): N 117.026 117.026 111.934 5.092 RESID 146 (G): C 171.220 171.220 174.151 -2.931 RESID 146 (G): CA 43.501 43.501 44.560 -1.059 RESID 147 (Y): N 119.717 119.717 126.255 -6.538 RESID 147 (Y): HA 4.265 4.265 4.262 0.003 RESID 147 (Y): C 172.951 172.951 174.947 -1.996 RESID 147 (Y): CA 58.658 58.658 55.616 3.042 RESID 147 (Y): CB 42.261 42.261 36.344 5.917 RESID 148 (N): N 126.464 126.464 122.936 3.528 RESID 148 (N): HA 5.002 5.002 4.749 0.253 RESID 148 (N): C 175.217 175.217 174.727 0.490 RESID 148 (N): CA 52.824 52.824 51.893 0.931 RESID 148 (N): CB 37.764 37.764 38.257 -0.493 RESID 149 (H): N 125.914 125.914 124.925 0.989 RESID 149 (H): HA 4.493 4.493 4.506 -0.013 RESID 149 (H): CA 57.073 57.073 57.493 -0.420 RESID 149 (H): CB 28.008 28.008 29.195 -1.187 RESID 150 (P): HA 4.006 4.006 4.525 -0.519 RESID 150 (P): C 174.161 174.161 175.999 -1.838 RESID 150 (P): CA 65.224 65.224 64.117 1.107 RESID 150 (P): CB 29.640 29.640 29.771 -0.131 RESID 151 (C): N 118.319 118.319 117.799 0.520 RESID 151 (C): HA 4.915 4.915 4.855 0.060 RESID 151 (C): C 172.580 172.580 173.457 -0.877 RESID 151 (C): CA 55.904 55.904 55.934 -0.030 RESID 151 (C): CB 30.326 30.326 31.683 -1.357 RESID 152 (G): N 104.204 104.204 108.182 -3.978 RESID 152 (G): C 171.543 171.543 172.176 -0.633 RESID 152 (G): CA 45.960 45.960 45.445 0.515 RESID 153 (F): N 117.126 117.126 120.850 -3.724 RESID 153 (F): HA 5.329 5.329 5.014 0.315 RESID 153 (F): C 174.018 174.018 173.237 0.781 RESID 153 (F): CA 55.592 55.592 58.146 -2.554 RESID 153 (F): CB 42.285 42.285 42.121 0.164 RESID 154 (V): N 123.983 123.983 122.136 1.847 RESID 154 (V): HA 4.663 4.663 4.753 -0.090 RESID 154 (V): C 175.657 175.657 174.041 1.616 RESID 154 (V): CA 61.516 61.516 59.740 1.776 RESID 154 (V): CB 32.126 32.126 34.166 -2.039 RESID 155 (C): N 125.801 125.801 127.076 -1.275 RESID 155 (C): HA 5.249 5.249 5.176 0.073 RESID 155 (C): C 173.181 173.181 174.557 -1.376 RESID 155 (C): CA 56.088 56.088 57.149 -1.061 RESID 155 (C): CB 29.671 29.671 27.923 1.748 RESID 156 (S): N 118.541 118.541 122.358 -3.817 RESID 156 (S): HA 5.217 5.217 5.067 0.150 RESID 156 (S): CA 56.150 56.150 56.760 -0.610 RESID 156 (S): CB 63.146 63.146 64.258 -1.112 RESID 157 (P): HA 4.787 4.787 4.298 0.489 RESID 157 (P): C 177.207 177.207 176.222 0.985 RESID 157 (P): CA 62.404 62.404 63.709 -1.305 RESID 157 (P): CB 31.574 31.574 31.672 -0.097 RESID 158 (M): N 124.337 124.337 124.590 -0.253 RESID 158 (M): HA 4.137 4.137 4.458 -0.321 RESID 158 (M): C 177.137 177.137 178.375 -1.238 RESID 158 (M): CA 55.442 55.442 54.477 0.965 RESID 158 (M): CB 31.358 31.358 32.855 -1.497 RESID 159 (E): N 127.758 127.758 120.858 6.900 RESID 159 (E): HA 3.770 3.770 4.139 -0.369 RESID 159 (E): C 178.075 178.075 176.527 1.548 RESID 159 (E): CA 59.796 59.796 58.886 0.910 RESID 159 (E): CB 28.778 28.778 29.584 -0.806 RESID 160 (E): N 114.635 114.635 117.647 -3.012 RESID 160 (E): HA 4.011 4.011 4.578 -0.567 RESID 160 (E): C 176.361 176.361 176.710 -0.349 RESID 160 (E): CA 57.112 57.112 55.194 1.918 RESID 160 (E): CB 28.931 28.931 27.874 1.057 RESID 161 (N): N 112.561 112.561 120.041 -7.480 RESID 161 (N): HA 4.666 4.666 4.719 -0.053 RESID 161 (N): CA 50.668 50.668 56.940 -6.272 RESID 161 (N): CB 37.895 37.895 36.094 1.801 RESID 162 (P): HA 3.656 3.656 4.407 -0.751 RESID 162 (P): C 175.517 175.517 176.182 -0.665 RESID 162 (P): CA 63.654 63.654 64.415 -0.761 RESID 162 (P): CB 31.431 31.431 31.182 0.249 RESID 163 (A): N 119.302 119.302 118.324 0.978 RESID 163 (A): HA 4.138 4.138 4.339 -0.201 RESID 163 (A): C 175.884 175.884 175.585 0.299 RESID 163 (A): CA 52.124 52.124 52.225 -0.101 RESID 163 (A): CB 18.183 18.183 21.309 -3.126 RESID 164 (Y): N 117.746 117.746 116.315 1.431 RESID 164 (Y): HA 4.903 4.903 4.913 -0.010 RESID 164 (Y): C 175.333 175.333 173.570 1.763 RESID 164 (Y): CA 53.047 53.047 57.409 -4.362 RESID 164 (Y): CB 40.030 40.030 42.473 -2.443 RESID 165 (S): N 113.196 113.196 116.203 -3.007 RESID 165 (S): HA 5.198 5.198 4.911 0.287 RESID 165 (S): C 173.920 173.920 172.796 1.124 RESID 165 (S): CA 58.270 58.270 56.408 1.862 RESID 165 (S): CB 66.644 66.644 66.149 0.495 RESID 166 (K): N 124.211 124.211 126.751 -2.540 RESID 166 (K): HA 4.467 4.467 4.569 -0.102 RESID 166 (K): C 174.470 174.470 175.113 -0.643 RESID 166 (K): CA 55.851 55.851 54.476 1.375 RESID 166 (K): CB 32.848 32.848 32.561 0.287 RESID 167 (L): N 129.203 129.203 130.743 -1.540 RESID 167 (L): HA 5.217 5.217 4.400 0.817 RESID 167 (L): C 174.058 174.058 174.441 -0.383 RESID 167 (L): CA 52.767 52.767 54.321 -1.554 RESID 167 (L): CB 43.964 43.964 41.675 2.289 RESID 168 (V): N 125.520 125.520 126.155 -0.635 RESID 168 (V): HA 4.808 4.808 4.861 -0.052 RESID 168 (V): C 173.878 173.878 172.970 0.908 RESID 168 (V): CA 60.375 60.375 59.439 0.936 RESID 168 (V): CB 33.519 33.519 34.593 -1.074 RESID 169 (M): N 127.688 127.688 126.114 1.574 RESID 169 (M): HA 5.230 5.230 4.614 0.616 RESID 169 (M): C 173.811 173.811 173.629 0.182 RESID 169 (M): CA 52.459 52.459 53.994 -1.535 RESID 169 (M): CB 36.031 36.031 37.386 -1.355 RESID 170 (F): N 122.586 122.586 119.947 2.639 RESID 170 (F): HA 5.822 5.822 5.407 0.415 RESID 170 (F): C 175.993 175.993 175.398 0.595 RESID 170 (F): CA 56.405 56.405 56.517 -0.112 RESID 170 (F): CB 41.772 41.772 40.753 1.019 RESID 171 (V): N 123.507 123.507 124.216 -0.709 RESID 171 (V): HA 4.147 4.147 4.330 -0.183 RESID 171 (V): C 173.402 173.402 175.464 -2.062 RESID 171 (V): CA 61.800 61.800 62.117 -0.317 RESID 171 (V): CB 35.886 35.886 31.972 3.914 RESID 172 (Q): N 134.714 134.714 126.869 7.845 RESID 172 (Q): HA 3.104 3.104 4.581 -1.477 RESID 172 (Q): C 173.141 173.141 175.786 -2.645 RESID 172 (Q): CA 54.422 54.422 54.762 -0.340 RESID 172 (Q): CB 30.103 30.103 29.683 0.419 RESID 173 (T): N 120.184 120.184 117.250 2.934 RESID 173 (T): HA 3.609 3.609 4.440 -0.831 RESID 173 (T): C 171.989 171.989 175.014 -3.025 RESID 173 (T): CA 62.952 62.952 64.005 -1.053 RESID 173 (T): CB 71.553 71.553 68.908 2.645 RESID 174 (E): N 128.268 128.268 125.014 3.254 RESID 174 (E): HA 4.514 4.514 4.419 0.095 RESID 174 (E): C 175.466 175.466 177.774 -2.308 RESID 174 (E): CA 54.671 54.671 56.672 -2.001 RESID 174 (E): CB 30.415 30.415 30.898 -0.483 RESID 175 (M): N 124.587 124.587 115.844 8.743 RESID 175 (M): HA 5.188 5.188 4.017 1.171 RESID 175 (M): C 176.764 176.764 175.862 0.902 RESID 175 (M): CA 56.076 56.076 57.955 -1.879 RESID 175 (M): CB 31.805 31.805 31.469 0.336 RESID 176 (R): N 110.921 110.921 119.816 -8.895 RESID 176 (R): HA 3.997 3.997 4.109 -0.112 RESID 176 (R): C 176.168 176.168 175.419 0.749 RESID 176 (R): CA 57.217 57.217 57.798 -0.581 RESID 176 (R): CB 27.100 27.100 29.727 -2.627 RESID 177 (G): N 108.697 108.697 107.248 1.449 RESID 177 (G): CA 45.863 45.863 44.684 1.179 RESID 178 (K): HA 4.269 4.269 4.013 0.256 RESID 178 (K): C 175.891 175.891 173.597 2.294 RESID 178 (K): CA 55.359 55.359 56.791 -1.432 RESID 178 (K): CB 31.405 31.405 32.125 -0.720 RESID 179 (L): N 122.466 122.466 116.490 5.976 RESID 179 (L): HA 3.824 3.824 4.760 -0.936 RESID 179 (L): C 176.402 176.402 174.667 1.735 RESID 179 (L): CA 54.452 54.452 53.775 0.677 RESID 179 (L): CB 42.189 42.189 44.961 -2.772 RESID 180 (S): N 121.212 121.212 115.604 5.608 RESID 180 (S): HA 4.867 4.867 5.054 -0.187 RESID 180 (S): CA 55.597 55.597 55.798 -0.201 RESID 180 (S): CB 63.301 63.301 64.123 -0.822 RESID 182 (S): HA 4.118 4.118 4.551 -0.433 RESID 182 (S): C 176.696 176.696 175.656 1.040 RESID 182 (S): CA 60.481 60.481 60.896 -0.415 RESID 182 (S): CB 62.955 62.955 62.607 0.348 RESID 183 (I): N 122.305 122.305 120.639 1.666 RESID 183 (I): HA 3.900 3.900 4.066 -0.166 RESID 183 (I): C 179.089 179.089 177.780 1.309 RESID 183 (I): CA 63.013 63.013 62.179 0.834 RESID 183 (I): CB 36.898 36.898 38.078 -1.180 RESID 184 (I): N 122.697 122.697 121.509 1.188 RESID 184 (I): HA 3.627 3.627 3.702 -0.075 RESID 184 (I): C 177.709 177.709 177.582 0.127 RESID 184 (I): CA 64.723 64.723 66.029 -1.306 RESID 184 (I): CB 37.561 37.561 38.045 -0.484 RESID 185 (E): N 118.506 118.506 118.484 0.022 RESID 185 (E): HA 3.890 3.890 4.095 -0.205 RESID 185 (E): C 178.186 178.186 177.494 0.692 RESID 185 (E): CA 58.762 58.762 58.791 -0.029 RESID 185 (E): CB 29.171 29.171 29.224 -0.053 RESID 186 (K): N 114.808 114.808 117.955 -3.147 RESID 186 (K): HA 4.187 4.187 4.270 -0.083 RESID 186 (K): C 178.163 178.163 178.298 -0.135 RESID 186 (K): CA 57.803 57.803 58.128 -0.325 RESID 186 (K): CB 32.701 32.701 33.141 -0.440 RESID 187 (T): N 111.954 111.954 115.885 -3.931 RESID 187 (T): HA 4.270 4.270 3.990 0.280 RESID 187 (T): C 175.235 175.235 176.552 -1.317 RESID 187 (T): CA 63.578 63.578 65.886 -2.308 RESID 187 (T): CB 70.026 70.026 68.923 1.103 RESID 188 (M): N 120.527 120.527 119.798 0.729 RESID 188 (M): HA 4.202 4.202 4.391 -0.189 RESID 188 (M): CA 58.468 58.468 59.542 -1.074 RESID 188 (M): CB 28.241 28.241 29.782 -1.541 RESID 189 (P): HA 4.652 4.652 4.042 0.610 RESID 189 (P): C 177.602 177.602 179.284 -1.682 RESID 189 (P): CA 66.804 66.804 66.371 0.433 RESID 189 (P): CB 30.449 30.449 30.948 -0.499 RESID 190 (S): N 110.900 110.900 111.370 -0.470 RESID 190 (S): HA 3.977 3.977 4.177 -0.200 RESID 190 (S): C 175.984 175.984 175.438 0.546 RESID 190 (S): CA 61.750 61.750 60.378 1.372 RESID 190 (S): CB 62.325 62.325 62.979 -0.654 RESID 191 (N): N 121.031 121.031 120.066 0.965 RESID 191 (N): HA 4.272 4.272 4.772 -0.500 RESID 191 (N): C 178.275 178.275 177.247 1.028 RESID 191 (N): CA 55.483 55.483 55.760 -0.277 RESID 191 (N): CB 36.791 36.791 39.586 -2.795 RESID 192 (L): N 121.382 121.382 120.475 0.907 RESID 192 (L): HA 4.143 4.143 4.010 0.133 RESID 192 (L): C 178.225 178.225 179.255 -1.030 RESID 192 (L): CA 57.525 57.525 58.372 -0.847 RESID 192 (L): CB 39.718 39.718 41.960 -2.242 RESID 193 (V): N 118.953 118.953 114.944 4.009 RESID 193 (V): HA 3.461 3.461 3.774 -0.313 RESID 193 (V): C 177.582 177.582 177.744 -0.162 RESID 193 (V): CA 66.785 66.785 66.232 0.553 RESID 193 (V): CB 31.452 31.452 31.702 -0.250 RESID 194 (N): N 115.355 115.355 120.076 -4.721 RESID 194 (N): HA 4.319 4.319 4.500 -0.181 RESID 194 (N): C 176.538 176.538 177.554 -1.016 RESID 194 (N): CA 55.552 55.552 56.186 -0.634 RESID 194 (N): CB 37.290 37.290 37.985 -0.695 RESID 195 (F): N 120.561 120.561 119.859 0.702 RESID 195 (F): HA 4.430 4.430 4.487 -0.057 RESID 195 (F): C 176.703 176.703 178.348 -1.645 RESID 195 (F): CA 61.565 61.565 62.285 -0.720 RESID 195 (F): CB 37.876 37.876 39.107 -1.231 RESID 196 (I): N 118.417 118.417 119.386 -0.969 RESID 196 (I): HA 3.456 3.456 3.813 -0.357 RESID 196 (I): C 178.123 178.123 177.180 0.943 RESID 196 (I): CA 62.749 62.749 64.781 -2.033 RESID 196 (I): CB 34.434 34.434 38.073 -3.639 RESID 197 (L): N 118.857 118.857 122.089 -3.232 RESID 197 (L): HA 3.774 3.774 3.928 -0.154 RESID 197 (L): C 179.890 179.890 179.036 0.854 RESID 197 (L): CA 57.945 57.945 58.027 -0.082 RESID 197 (L): CB 39.785 39.785 41.325 -1.540 RESID 198 (N): N 119.506 119.506 119.074 0.432 RESID 198 (N): HA 4.525 4.525 4.699 -0.174 RESID 198 (N): C 177.919 177.919 177.410 0.509 RESID 198 (N): CA 55.340 55.340 56.902 -1.562 RESID 198 (N): CB 37.134 37.134 37.678 -0.544 RESID 199 (A): N 126.144 126.144 122.997 3.147 RESID 199 (A): HA 2.786 2.786 3.242 -0.456 RESID 199 (A): C 178.158 178.158 179.005 -0.847 RESID 199 (A): CA 54.439 54.439 54.401 0.038 RESID 199 (A): CB 15.862 15.862 18.638 -2.776 RESID 200 (K): N 116.813 116.813 118.217 -1.404 RESID 200 (K): HA 3.363 3.363 3.855 -0.492 RESID 200 (K): C 178.280 178.280 178.988 -0.708 RESID 200 (K): CA 59.678 59.678 58.931 0.747 RESID 200 (K): CB 31.679 31.679 31.748 -0.069 RESID 201 (D): N 117.272 117.272 118.742 -1.470 RESID 201 (D): HA 4.304 4.304 4.499 -0.195 RESID 201 (D): C 179.052 179.052 178.144 0.908 RESID 201 (D): CA 56.524 56.524 56.661 -0.137 RESID 201 (D): CB 40.353 40.353 41.400 -1.047 RESID 202 (G): N 109.550 109.550 108.071 1.479 RESID 202 (G): C 176.028 176.028 175.838 0.190 RESID 202 (G): CA 46.636 46.636 46.004 0.632 RESID 203 (I): N 121.798 121.798 121.459 0.339 RESID 203 (I): HA 2.838 2.838 3.547 -0.709 RESID 203 (I): C 176.415 176.415 176.535 -0.120 RESID 203 (I): CA 62.922 62.922 63.299 -0.377 RESID 203 (I): CB 36.512 36.512 38.057 -1.545 RESID 204 (K): N 121.333 121.333 119.081 2.252 RESID 204 (K): HA 3.814 3.814 4.164 -0.350 RESID 204 (K): C 177.319 177.319 178.195 -0.876 RESID 204 (K): CA 57.584 57.584 57.792 -0.208 RESID 204 (K): CB 31.693 31.693 31.034 0.659 RESID 205 (A): N 119.976 119.976 123.733 -3.757 RESID 205 (A): HA 4.141 4.141 4.377 -0.236 RESID 205 (A): C 177.475 177.475 178.952 -1.477 RESID 205 (A): CA 52.217 52.217 54.527 -2.310 RESID 205 (A): CB 18.558 18.558 18.158 0.400 RESID 206 (H): N 118.355 118.355 116.609 1.746 RESID 206 (H): HA 4.370 4.370 4.470 -0.100 RESID 206 (H): C 174.923 174.923 177.213 -2.290 RESID 206 (H): CA 56.585 56.585 58.692 -2.107 RESID 206 (H): CB 30.425 30.425 30.698 -0.273 RESID 207 (R): N 123.431 123.431 118.191 5.240 RESID 207 (R): HA 4.171 4.171 4.397 -0.226 RESID 207 (R): C 175.670 175.670 176.610 -0.940 RESID 207 (R): CA 55.322 55.322 57.383 -2.061 RESID 207 (R): CB 30.351 30.351 31.136 -0.785 RESID 208 (T): N 117.776 117.776 117.261 0.515 RESID 208 (T): HA 4.409 4.409 4.735 -0.326 RESID 208 (T): CA 59.768 59.768 59.317 0.451 RESID 208 (T): CB 69.162 69.162 69.353 -0.191 RESID 209 (P): C 176.817 176.817 177.235 -0.418 RESID 209 (P): CA 63.045 63.045 64.686 -1.641 RESID 209 (P): CB 31.640 31.640 31.920 -0.280 RESID 210 (S): N 116.105 116.105 110.441 5.664 RESID 210 (S): HA 4.267 4.267 4.170 0.097 RESID 210 (S): C 174.635 174.635 175.153 -0.518 RESID 210 (S): CA 58.149 58.149 59.981 -1.832 RESID 210 (S): CB 63.472 63.472 61.679 1.793 RESID 211 (R): N 122.951 122.951 119.420 3.531 RESID 211 (R): HA 4.482 4.482 4.474 0.008 RESID 211 (R): C 176.038 176.038 177.433 -1.395 RESID 211 (R): CA 55.650 55.650 56.086 -0.436 RESID 211 (R): CB 30.351 30.351 29.942 0.409 RESID 212 (R): N 121.966 121.966 119.259 2.707 RESID 212 (R): HA 4.139 4.139 4.358 -0.219 RESID 212 (R): C 176.569 176.569 176.981 -0.412 RESID 212 (R): CA 56.022 56.022 58.027 -2.005 RESID 212 (R): CB 30.309 30.309 29.419 0.890 RESID 213 (G): N 109.756 109.756 109.260 0.496 RESID 213 (G): C 173.529 173.529 173.884 -0.355 RESID 213 (G): CA 44.745 44.745 44.099 0.646 RESID 214 (F): N 119.740 119.740 118.482 1.258 RESID 214 (F): HA 4.433 4.433 4.420 0.013 RESID 214 (F): CA 57.261 57.261 56.237 1.024 RESID 214 (F): CB 39.163 39.163 39.264 -0.101 RESID 216 (H): C 173.710 173.710 174.318 -0.608 RESID 216 (H): CA 55.699 55.699 57.162 -1.463 RESID 216 (H): CB 30.267 30.267 27.689 2.578 RESID 217 (N): N 125.295 125.295 119.212 6.083 RESID 217 (N): HA 4.392 4.392 4.705 -0.313 RESID 217 (N): C 176.190 176.190 174.327 1.863 RESID 217 (N): CA 54.567 54.567 53.326 1.241 RESID 217 (N): CB 40.400 40.400 39.068 1.332 RESID 218 (S): N 115.420 115.420 114.725 0.695 RESID 218 (S): HA 4.155 4.155 4.360 -0.205 RESID 218 (S): CA 58.189 58.189 58.538 -0.348 RESID 218 (S): CB 63.538 63.538 63.175 0.363 N HA C CA CB H RESID 3 (F): 1.661 -0.012 0.232 -0.848 -0.247 ----- RESID 4 (K): -2.546 -0.374 0.098 -0.378 -1.847 ----- RESID 5 (A): -0.159 -0.060 0.706 -0.683 -0.675 ----- RESID 6 (I): 1.280 -0.177 1.443 -0.016 0.040 ----- RESID 7 (A): 1.575 -0.359 -0.218 -0.575 -2.523 ----- RESID 8 (Q): -1.247 0.434 0.086 -0.338 -0.919 ----- RESID 9 (Q): 1.650 -0.137 0.706 0.178 -0.939 ----- RESID 10 (T): 1.152 -0.621 -0.697 0.559 -1.388 ----- RESID 11 (A): 0.592 -0.015 1.247 -0.443 -0.459 ----- RESID 12 (Q): 0.477 -0.119 1.065 0.207 -0.313 ----- RESID 13 (E): 1.373 -0.178 -0.470 0.350 -1.468 ----- RESID 14 (V): -0.389 -0.865 0.180 0.966 -1.120 ----- RESID 15 (L): 1.250 -0.466 0.970 1.128 -0.570 ----- RESID 16 (G): -0.180 ----- 2.001 0.018 ----- ----- RESID 17 (Y): 3.717 0.117 1.711 -2.046 -3.980 ----- RESID 18 (N): -1.986 -0.295 -1.026 0.223 1.148 ----- RESID 19 (R): -1.731 -0.243 -0.555 -0.895 -0.593 ----- RESID 20 (D): 0.203 -0.063 2.242 -0.477 -2.460 ----- RESID 21 (T): -0.529 0.444 1.927 0.381 -0.768 ----- RESID 22 (S): -2.345 0.491 -0.561 -0.336 -0.582 ----- RESID 23 (G): -3.445 ----- -0.651 -0.008 ----- ----- RESID 24 (W): 0.877 -0.417 1.048 0.247 -0.785 ----- RESID 25 (K): 7.259 0.234 1.312 -1.083 -2.521 ----- RESID 26 (V): 5.831 -0.221 0.692 1.300 -0.418 ----- RESID 27 (V): -1.076 0.369 0.930 -0.583 0.459 ----- RESID 28 (K): 1.045 -0.220 -0.688 1.338 0.056 ----- RESID 29 (T): 7.155 0.189 0.073 -0.631 -1.483 ----- RESID 30 (S): 1.140 -0.083 -0.980 -0.333 0.740 ----- RESID 31 (K): 7.658 0.381 ----- -1.071 -2.237 ----- RESID 32 (K): ----- -0.626 1.655 0.590 -4.780 ----- RESID 33 (I): 10.982 -0.445 1.256 0.472 -3.255 ----- RESID 34 (T): 1.473 0.144 0.388 -0.106 0.481 ----- RESID 35 (V): 3.856 -0.193 0.222 1.365 -0.211 ----- RESID 36 (S): 1.416 1.106 -0.895 0.021 2.775 ----- RESID 37 (S): -5.503 0.960 -0.350 0.246 3.768 ----- RESID 38 (K): -10.907 -0.324 -0.187 -1.137 0.143 ----- RESID 39 (A): 3.223 -0.427 2.464 1.004 -3.578 ----- RESID 40 (S): -3.409 -0.353 0.730 -1.167 -1.485 ----- RESID 41 (R): 2.924 0.063 1.036 -0.363 -0.500 ----- RESID 42 (K): 1.860 0.138 -0.446 -3.229 2.669 ----- RESID 43 (F): -3.139 -0.088 -2.183 -5.385 -2.153 ----- RESID 44 (H): -2.684 -0.089 -0.624 -2.063 -2.115 ----- RESID 45 (G): 1.049 ----- -1.218 -0.456 ----- ----- RESID 46 (N): -1.416 -0.163 -1.433 0.732 -0.989 ----- RESID 47 (L): -0.435 -0.380 -0.747 -0.570 -1.206 ----- RESID 48 (Y): -0.840 0.014 -0.177 0.957 0.959 ----- RESID 49 (R): -4.468 -0.269 -0.731 -1.016 1.702 ----- RESID 50 (V): 6.462 0.355 -1.765 -1.501 -0.176 ----- RESID 51 (E): -0.168 0.626 0.387 -2.097 1.176 ----- RESID 52 (G): -2.946 ----- -2.242 -0.257 ----- ----- RESID 53 (I): -4.150 0.149 1.040 -2.857 -0.598 ----- RESID 54 (I): -0.206 0.091 ----- -2.926 0.374 ----- RESID 55 (P): ----- ----- -2.423 -0.990 -2.694 ----- RESID 56 (E): 1.869 0.069 0.046 -0.604 0.587 ----- RESID 57 (S): 4.283 -1.089 ----- 0.590 -0.824 ----- RESID 58 (P): ----- ----- 1.929 0.165 -0.952 ----- RESID 59 (A): 0.198 0.303 0.067 0.831 -0.472 ----- RESID 60 (K): 0.475 -0.258 0.182 0.054 -0.412 ----- RESID 61 (L): 0.626 -0.166 -0.991 -1.576 -0.821 ----- RESID 62 (S): 0.908 -0.169 -0.543 0.929 0.489 ----- RESID 63 (D): 0.049 -0.081 0.531 1.697 -0.012 ----- RESID 64 (F): 3.598 -0.278 -0.204 1.451 0.046 ----- RESID 65 (L): -1.755 -0.398 -0.037 2.127 2.464 ----- RESID 66 (Y): -1.343 0.393 0.796 -2.159 2.431 ----- RESID 67 (Q): 4.510 -0.143 2.288 -0.647 -1.949 ----- RESID 68 (T): -1.586 -0.070 4.065 0.235 0.423 ----- RESID 69 (G): 1.365 ----- 0.865 2.523 ----- ----- RESID 70 (D): -0.882 0.282 -0.164 -1.341 1.092 ----- RESID 71 (R): 2.539 1.064 0.291 -0.505 0.699 ----- RESID 72 (I): -2.774 -0.348 0.649 0.705 -0.559 ----- RESID 73 (T): -1.053 -0.215 -1.135 -0.588 -1.249 ----- RESID 74 (W): -4.264 -0.238 0.450 -1.887 1.078 ----- RESID 75 (D): 1.906 -0.613 -2.008 -0.127 -5.658 ----- RESID 76 (K): 0.802 -0.004 0.120 -1.726 -2.038 ----- RESID 77 (S): -0.045 -0.398 0.060 1.225 -1.024 ----- RESID 78 (L): -0.102 0.022 -0.464 -0.847 0.049 ----- RESID 79 (Q): -1.310 -0.211 0.614 0.218 -1.476 ----- RESID 80 (V): 0.211 -0.348 -0.868 0.472 2.910 ----- RESID 81 (Y): 4.256 0.062 -2.319 2.943 -0.934 ----- RESID 82 (N): 1.402 0.138 -0.060 -2.840 -1.077 ----- RESID 83 (M): -0.385 0.334 -0.914 0.000 -0.284 ----- RESID 84 (V): -4.740 0.199 -0.876 -2.146 -0.322 ----- RESID 85 (H): -1.158 -0.196 -1.271 2.150 2.206 ----- RESID 86 (R): 3.795 -0.037 -1.766 0.272 -0.725 ----- RESID 87 (I): 6.367 -0.191 -0.597 1.871 0.434 ----- RESID 88 (D): -2.084 -0.103 ----- 0.284 -2.896 ----- RESID 89 (S): ----- -0.070 0.886 0.996 0.109 ----- RESID 90 (D): 6.549 0.113 1.016 2.071 2.387 ----- RESID 91 (T): -0.996 1.179 1.824 -0.288 -0.964 ----- RESID 92 (F): -1.159 0.070 -3.422 0.097 -2.533 ----- RESID 93 (I): 0.182 -0.190 0.110 -2.172 -4.162 ----- RESID 94 (C): 2.771 0.026 -1.759 -1.020 0.763 ----- RESID 95 (H): -1.763 0.437 -1.125 -2.438 5.710 ----- RESID 96 (T): 0.263 0.226 0.324 -1.268 1.610 ----- RESID 97 (I): -6.704 0.302 1.966 0.313 3.996 ----- RESID 98 (T): -4.410 -0.115 1.115 0.682 0.103 ----- RESID 99 (Q): -11.682 -0.389 0.383 0.468 -0.533 ----- RESID 100 (S): -4.366 -0.217 0.343 0.388 1.946 ----- RESID 101 (F): 0.778 0.147 0.606 0.065 2.860 ----- RESID 102 (A): -7.094 -0.688 1.667 2.062 -1.244 ----- RESID 103 (V): -2.161 -0.737 -1.391 -0.892 -0.077 ----- RESID 104 (G): 1.641 ----- -0.716 -1.369 ----- ----- RESID 105 (S): 0.795 -0.436 0.533 -0.033 -2.950 ----- RESID 106 (I): -2.957 0.146 -0.107 -2.267 -0.051 ----- RESID 107 (S): -0.962 -0.323 ----- 2.209 -0.673 ----- RESID 108 (P): ----- 0.177 -5.515 0.513 -0.471 ----- RESID 109 (R): 0.678 -0.725 1.494 -2.670 1.421 ----- RESID 110 (D): -6.288 0.347 -1.633 -2.674 1.314 ----- RESID 111 (F): -11.077 -0.060 0.497 0.265 0.677 ----- RESID 112 (I): -0.202 0.138 -0.776 -1.683 -1.061 ----- RESID 113 (D): -1.692 0.251 -2.147 -0.439 3.390 ----- RESID 114 (L): -3.197 -0.379 -0.315 -1.471 1.427 ----- RESID 115 (V): 4.196 -0.489 -0.139 2.067 -1.926 ----- RESID 116 (Y): -3.673 0.735 -0.890 -2.195 2.864 ----- RESID 117 (I): -4.453 0.225 ----- -4.001 3.129 ----- RESID 118 (K): ----- -0.894 -1.417 -0.294 -1.252 ----- RESID 119 (R): -1.625 -0.337 0.187 0.280 -1.143 ----- RESID 120 (Y): -3.605 0.234 0.114 -1.270 1.940 ----- RESID 121 (E): -8.190 0.119 -0.809 -0.988 0.858 ----- RESID 122 (G): -2.932 ----- 1.111 0.068 ----- ----- RESID 123 (N): -4.905 -0.499 -2.028 0.297 -4.347 ----- RESID 124 (M): -3.253 0.343 0.345 -2.103 -3.167 ----- RESID 125 (N): 0.723 0.365 -0.712 -1.804 2.965 ----- RESID 126 (I): -2.888 0.317 2.076 0.864 -0.792 ----- RESID 127 (I): 6.977 -0.208 -0.386 0.532 0.700 ----- RESID 128 (S): -0.887 0.666 -1.472 -0.761 3.307 ----- RESID 129 (S): -7.767 0.085 -1.415 -0.704 0.142 ----- RESID 130 (K): -3.508 -1.165 -1.274 0.067 -1.883 ----- RESID 131 (S): 1.602 -0.237 -2.508 0.511 0.981 ----- RESID 132 (V): -14.518 0.318 -1.718 -3.475 2.072 ----- RESID 133 (D): -6.929 -0.117 -0.362 0.837 2.272 ----- RESID 134 (F): 5.785 0.259 ----- -0.451 3.776 ----- RESID 135 (P): ----- 0.163 -0.816 -0.283 -0.338 ----- RESID 136 (E): -1.412 -0.193 -0.293 0.908 -0.530 ----- RESID 137 (Y): -0.686 -0.075 ----- -0.538 -0.489 ----- RESID 139 (P): ----- -0.445 -0.586 1.621 -2.260 ----- RESID 140 (S): 7.946 -0.069 -0.335 -1.044 2.403 ----- RESID 141 (S): -0.380 -0.569 -0.264 -0.546 -0.516 ----- RESID 142 (N): -1.758 -0.396 -0.859 0.394 -0.600 ----- RESID 143 (Y): -3.156 -0.237 0.168 -2.448 2.515 ----- RESID 144 (I): -1.279 -0.504 -0.479 1.208 -1.602 ----- RESID 145 (R): -1.722 0.217 -0.384 -1.946 -2.249 ----- RESID 146 (G): 5.092 ----- -2.931 -1.059 ----- ----- RESID 147 (Y): -6.538 0.003 -1.996 3.042 5.917 ----- RESID 148 (N): 3.528 0.253 0.490 0.931 -0.493 ----- RESID 149 (H): 0.989 -0.013 ----- -0.420 -1.187 ----- RESID 150 (P): ----- -0.519 -1.838 1.107 -0.131 ----- RESID 151 (C): 0.520 0.060 -0.877 -0.030 -1.357 ----- RESID 152 (G): -3.978 ----- -0.633 0.515 ----- ----- RESID 153 (F): -3.724 0.315 0.781 -2.554 0.164 ----- RESID 154 (V): 1.847 -0.090 1.616 1.776 -2.039 ----- RESID 155 (C): -1.275 0.073 -1.376 -1.061 1.748 ----- RESID 156 (S): -3.817 0.150 ----- -0.610 -1.112 ----- RESID 157 (P): ----- 0.489 0.985 -1.305 -0.097 ----- RESID 158 (M): -0.253 -0.321 -1.238 0.965 -1.497 ----- RESID 159 (E): 6.900 -0.369 1.548 0.910 -0.806 ----- RESID 160 (E): -3.012 -0.567 -0.349 1.918 1.057 ----- RESID 161 (N): -7.480 -0.053 ----- -6.272 1.801 ----- RESID 162 (P): ----- -0.751 -0.665 -0.761 0.249 ----- RESID 163 (A): 0.978 -0.201 0.299 -0.101 -3.126 ----- RESID 164 (Y): 1.431 -0.010 1.763 -4.362 -2.443 ----- RESID 165 (S): -3.007 0.287 1.124 1.862 0.495 ----- RESID 166 (K): -2.540 -0.102 -0.643 1.375 0.287 ----- RESID 167 (L): -1.540 0.817 -0.383 -1.554 2.289 ----- RESID 168 (V): -0.635 -0.052 0.908 0.936 -1.074 ----- RESID 169 (M): 1.574 0.616 0.182 -1.535 -1.355 ----- RESID 170 (F): 2.639 0.415 0.595 -0.112 1.019 ----- RESID 171 (V): -0.709 -0.183 -2.062 -0.317 3.914 ----- RESID 172 (Q): 7.845 -1.477 -2.645 -0.340 0.419 ----- RESID 173 (T): 2.934 -0.831 -3.025 -1.053 2.645 ----- RESID 174 (E): 3.254 0.095 -2.308 -2.001 -0.483 ----- RESID 175 (M): 8.743 1.171 0.902 -1.879 0.336 ----- RESID 176 (R): -8.895 -0.112 0.749 -0.581 -2.627 ----- RESID 177 (G): 1.449 ----- ----- 1.179 ----- ----- RESID 178 (K): ----- 0.256 2.294 -1.432 -0.720 ----- RESID 179 (L): 5.976 -0.936 1.735 0.677 -2.772 ----- RESID 180 (S): 5.608 -0.187 ----- -0.201 -0.822 ----- RESID 182 (S): ----- -0.433 1.040 -0.415 0.348 ----- RESID 183 (I): 1.666 -0.166 1.309 0.834 -1.180 ----- RESID 184 (I): 1.188 -0.075 0.127 -1.306 -0.484 ----- RESID 185 (E): 0.022 -0.205 0.692 -0.029 -0.053 ----- RESID 186 (K): -3.147 -0.083 -0.135 -0.325 -0.440 ----- RESID 187 (T): -3.931 0.280 -1.317 -2.308 1.103 ----- RESID 188 (M): 0.729 -0.189 ----- -1.074 -1.541 ----- RESID 189 (P): ----- 0.610 -1.682 0.433 -0.499 ----- RESID 190 (S): -0.470 -0.200 0.546 1.372 -0.654 ----- RESID 191 (N): 0.965 -0.500 1.028 -0.277 -2.795 ----- RESID 192 (L): 0.907 0.133 -1.030 -0.847 -2.242 ----- RESID 193 (V): 4.009 -0.313 -0.162 0.553 -0.250 ----- RESID 194 (N): -4.721 -0.181 -1.016 -0.634 -0.695 ----- RESID 195 (F): 0.702 -0.057 -1.645 -0.720 -1.231 ----- RESID 196 (I): -0.969 -0.357 0.943 -2.033 -3.639 ----- RESID 197 (L): -3.232 -0.154 0.854 -0.082 -1.540 ----- RESID 198 (N): 0.432 -0.174 0.509 -1.562 -0.544 ----- RESID 199 (A): 3.147 -0.456 -0.847 0.038 -2.776 ----- RESID 200 (K): -1.404 -0.492 -0.708 0.747 -0.069 ----- RESID 201 (D): -1.470 -0.195 0.908 -0.137 -1.047 ----- RESID 202 (G): 1.479 ----- 0.190 0.632 ----- ----- RESID 203 (I): 0.339 -0.709 -0.120 -0.377 -1.545 ----- RESID 204 (K): 2.252 -0.350 -0.876 -0.208 0.659 ----- RESID 205 (A): -3.757 -0.236 -1.477 -2.310 0.400 ----- RESID 206 (H): 1.746 -0.100 -2.290 -2.107 -0.273 ----- RESID 207 (R): 5.240 -0.226 -0.940 -2.061 -0.785 ----- RESID 208 (T): 0.515 -0.326 ----- 0.451 -0.191 ----- RESID 209 (P): ----- ----- -0.418 -1.641 -0.280 ----- RESID 210 (S): 5.664 0.097 -0.518 -1.832 1.793 ----- RESID 211 (R): 3.531 0.008 -1.395 -0.436 0.409 ----- RESID 212 (R): 2.707 -0.219 -0.412 -2.005 0.890 ----- RESID 213 (G): 0.496 ----- -0.355 0.646 ----- ----- RESID 214 (F): 1.258 0.013 ----- 1.024 -0.101 ----- RESID 216 (H): ----- ----- -0.608 -1.463 2.578 ----- RESID 217 (N): 6.083 -0.313 1.863 1.241 1.332 ----- RESID 218 (S): 0.695 -0.205 ----- -0.348 0.363 ----- DATA CS_STAT_INFO N RMS: 3.848 ppm Count: 198 Average Difference: 0.146 +/- 3.855 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 207 Average Difference: 0.080 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.289 ppm Count: 197 Average Difference: 0.164 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 214 Average Difference: 0.383 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 1.843 ppm Count: 202 Average Difference: 0.207 +/- 1.836 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 120.352 1.981 RESID 2 (D): HA 4.146 4.146 4.706 -0.560 RESID 2 (D): C 176.296 176.296 177.590 -1.294 RESID 2 (D): CA 52.151 52.151 55.899 -3.748 RESID 2 (D): CB 39.756 39.756 41.146 -1.390 RESID 3 (F): N 120.769 120.769 120.001 0.768 RESID 3 (F): HA 4.317 4.317 4.299 0.018 RESID 3 (F): C 177.588 177.588 178.034 -0.446 RESID 3 (F): CA 60.179 60.179 61.176 -0.997 RESID 3 (F): CB 38.549 38.549 38.835 -0.286 RESID 4 (K): N 118.096 118.096 119.887 -1.791 RESID 4 (K): HA 3.788 3.788 4.160 -0.372 RESID 4 (K): C 178.538 178.538 178.350 0.188 RESID 4 (K): CA 59.115 59.115 59.721 -0.606 RESID 4 (K): CB 30.555 30.555 32.186 -1.631 RESID 5 (A): N 121.928 121.928 121.548 0.380 RESID 5 (A): HA 4.018 4.018 4.091 -0.073 RESID 5 (A): C 180.822 180.822 180.185 0.637 RESID 5 (A): CA 54.422 54.422 54.937 -0.515 RESID 5 (A): CB 17.757 17.757 18.129 -0.372 RESID 6 (I): N 119.096 119.096 118.309 0.787 RESID 6 (I): HA 3.618 3.618 3.885 -0.267 RESID 6 (I): C 179.333 179.333 178.115 1.218 RESID 6 (I): CA 64.694 64.694 64.569 0.125 RESID 6 (I): CB 37.945 37.945 37.823 0.122 RESID 7 (A): N 125.217 125.217 123.176 2.041 RESID 7 (A): HA 3.703 3.703 3.906 -0.203 RESID 7 (A): C 179.191 179.191 179.581 -0.390 RESID 7 (A): CA 54.860 54.860 55.631 -0.771 RESID 7 (A): CB 15.957 15.957 18.179 -2.222 RESID 8 (Q): N 115.811 115.811 116.667 -0.856 RESID 8 (Q): HA 3.837 3.837 3.505 0.332 RESID 8 (Q): C 178.863 178.863 178.592 0.271 RESID 8 (Q): CA 58.629 58.629 59.007 -0.378 RESID 8 (Q): CB 27.625 27.625 28.773 -1.148 RESID 9 (Q): N 119.722 119.722 114.642 5.080 RESID 9 (Q): HA 3.991 3.991 4.217 -0.226 RESID 9 (Q): C 179.015 179.015 177.368 1.647 RESID 9 (Q): CA 58.499 58.499 57.419 1.080 RESID 9 (Q): CB 27.823 27.823 28.308 -0.485 RESID 10 (T): N 117.989 117.989 115.262 2.727 RESID 10 (T): HA 3.624 3.624 4.438 -0.814 RESID 10 (T): C 175.424 175.424 175.374 0.050 RESID 10 (T): CA 66.689 66.689 64.849 1.840 RESID 10 (T): CB 67.309 67.309 69.726 -2.417 RESID 11 (A): N 124.197 124.197 124.323 -0.126 RESID 11 (A): HA 3.954 3.954 3.919 0.035 RESID 11 (A): C 180.261 180.261 178.909 1.352 RESID 11 (A): CA 55.441 55.441 55.919 -0.478 RESID 11 (A): CB 17.787 17.787 18.151 -0.364 RESID 12 (Q): N 116.534 116.534 115.859 0.675 RESID 12 (Q): HA 3.894 3.894 3.993 -0.099 RESID 12 (Q): C 178.687 178.687 176.971 1.716 RESID 12 (Q): CA 58.094 58.094 57.936 0.158 RESID 12 (Q): CB 27.890 27.890 28.438 -0.548 RESID 13 (E): N 121.695 121.695 119.857 1.838 RESID 13 (E): HA 3.652 3.652 3.927 -0.275 RESID 13 (E): C 178.191 178.191 177.817 0.374 RESID 13 (E): CA 58.995 58.995 58.375 0.620 RESID 13 (E): CB 28.219 28.219 29.742 -1.523 RESID 14 (V): N 119.210 119.210 119.832 -0.622 RESID 14 (V): HA 2.817 2.817 3.569 -0.752 RESID 14 (V): C 177.157 177.157 177.135 0.022 RESID 14 (V): CA 65.978 65.978 64.271 1.707 RESID 14 (V): CB 30.934 30.934 31.834 -0.900 RESID 15 (L): N 121.125 121.125 120.197 0.928 RESID 15 (L): HA 3.663 3.663 4.015 -0.352 RESID 15 (L): C 179.097 179.097 178.135 0.962 RESID 15 (L): CA 57.935 57.935 57.487 0.448 RESID 15 (L): CB 40.898 40.898 41.710 -0.812 RESID 16 (G): N 104.873 104.873 104.493 0.380 RESID 16 (G): C 177.490 177.490 175.132 2.358 RESID 16 (G): CA 46.669 46.669 46.223 0.446 RESID 17 (Y): N 122.752 122.752 117.722 5.030 RESID 17 (Y): HA 4.587 4.587 4.402 0.185 RESID 17 (Y): C 178.789 178.789 177.888 0.901 RESID 17 (Y): CA 56.815 56.815 58.275 -1.460 RESID 17 (Y): CB 34.182 34.182 38.234 -4.052 RESID 18 (N): N 115.698 115.698 118.698 -3.000 RESID 18 (N): HA 4.481 4.481 5.013 -0.532 RESID 18 (N): C 175.851 175.851 176.029 -0.178 RESID 18 (N): CA 55.948 55.948 55.300 0.648 RESID 18 (N): CB 39.822 39.822 38.954 0.868 RESID 19 (R): N 114.982 114.982 114.482 0.500 RESID 19 (R): HA 4.146 4.146 4.596 -0.450 RESID 19 (R): C 175.244 175.244 175.204 0.040 RESID 19 (R): CA 55.981 55.981 55.048 0.933 RESID 19 (R): CB 30.491 30.491 30.666 -0.175 RESID 20 (D): N 120.303 120.303 122.425 -2.122 RESID 20 (D): HA 4.684 4.684 4.720 -0.036 RESID 20 (D): C 176.870 176.870 174.395 2.475 RESID 20 (D): CA 52.969 52.969 53.462 -0.493 RESID 20 (D): CB 39.905 39.905 41.972 -2.067 RESID 21 (T): N 116.502 116.502 116.917 -0.415 RESID 21 (T): HA 4.667 4.667 3.471 1.196 RESID 21 (T): C 175.068 175.068 173.073 1.995 RESID 21 (T): CA 61.135 61.135 60.346 0.789 RESID 21 (T): CB 68.622 68.622 68.993 -0.371 RESID 22 (S): N 119.005 119.005 120.430 -1.425 RESID 22 (S): HA 4.865 4.865 4.253 0.612 RESID 22 (S): C 173.891 173.891 174.228 -0.337 RESID 22 (S): CA 57.432 57.432 57.920 -0.488 RESID 22 (S): CB 65.304 65.304 64.251 1.053 RESID 23 (G): N 109.247 109.247 109.334 -0.087 RESID 23 (G): C 174.150 174.150 173.603 0.547 RESID 23 (G): CA 45.737 45.737 45.756 -0.019 RESID 24 (W): N 120.504 120.504 118.411 2.093 RESID 24 (W): HA 4.270 4.270 5.564 -1.294 RESID 24 (W): C 176.024 176.024 174.279 1.745 RESID 24 (W): CA 56.522 56.522 53.043 3.479 RESID 24 (W): CB 29.949 29.949 31.414 -1.465 RESID 25 (K): N 124.399 124.399 117.822 6.577 RESID 25 (K): HA 4.502 4.502 4.476 0.026 RESID 25 (K): C 176.084 176.084 173.877 2.207 RESID 25 (K): CA 54.223 54.223 55.783 -1.560 RESID 25 (K): CB 33.853 33.853 36.660 -2.807 RESID 26 (V): N 126.821 126.821 122.498 4.323 RESID 26 (V): HA 3.973 3.973 4.039 -0.066 RESID 26 (V): C 176.604 176.604 174.983 1.621 RESID 26 (V): CA 64.412 64.412 63.170 1.242 RESID 26 (V): CB 31.115 31.115 32.150 -1.035 RESID 27 (V): N 124.356 124.356 127.963 -3.607 RESID 27 (V): HA 4.462 4.462 4.122 0.340 RESID 27 (V): C 175.963 175.963 175.525 0.438 RESID 27 (V): CA 61.863 61.863 63.224 -1.361 RESID 27 (V): CB 33.011 33.011 32.526 0.485 RESID 28 (K): N 120.454 120.454 117.936 2.518 RESID 28 (K): HA 4.407 4.407 4.567 -0.160 RESID 28 (K): C 173.212 173.212 174.051 -0.839 RESID 28 (K): CA 56.598 56.598 55.827 0.771 RESID 28 (K): CB 35.983 35.983 36.138 -0.155 RESID 29 (T): N 120.504 120.504 114.567 5.937 RESID 29 (T): HA 5.244 5.244 4.694 0.550 RESID 29 (T): C 174.018 174.018 173.074 0.944 RESID 29 (T): CA 59.868 59.868 59.625 0.243 RESID 29 (T): CB 70.256 70.256 70.851 -0.595 RESID 30 (S): N 120.172 120.172 119.635 0.537 RESID 30 (S): HA 4.659 4.659 4.626 0.033 RESID 30 (S): C 173.559 173.559 173.303 0.256 RESID 30 (S): CA 57.151 57.151 58.363 -1.212 RESID 30 (S): CB 64.401 64.401 63.520 0.881 RESID 31 (K): N 124.389 124.389 120.637 3.752 RESID 31 (K): HA 4.402 4.402 4.032 0.370 RESID 31 (K): CA 57.077 57.077 56.936 0.141 RESID 31 (K): CB 29.046 29.046 31.543 -2.497 RESID 32 (K): HA 3.746 3.746 3.916 -0.170 RESID 32 (K): C 175.741 175.741 174.873 0.868 RESID 32 (K): CA 57.253 57.253 57.541 -0.288 RESID 32 (K): CB 29.089 29.089 31.287 -2.198 RESID 33 (I): N 124.429 124.429 115.902 8.527 RESID 33 (I): HA 4.664 4.664 4.841 -0.177 RESID 33 (I): C 175.558 175.558 175.798 -0.240 RESID 33 (I): CA 59.961 59.961 59.723 0.238 RESID 33 (I): CB 38.530 38.530 40.626 -2.096 RESID 34 (T): N 120.542 120.542 117.575 2.967 RESID 34 (T): HA 4.946 4.946 4.610 0.336 RESID 34 (T): C 173.716 173.716 173.711 0.005 RESID 34 (T): CA 61.772 61.772 61.850 -0.078 RESID 34 (T): CB 70.808 70.808 70.402 0.406 RESID 35 (V): N 127.355 127.355 130.100 -2.745 RESID 35 (V): HA 4.914 4.914 4.602 0.312 RESID 35 (V): C 174.900 174.900 174.801 0.099 RESID 35 (V): CA 60.669 60.669 61.214 -0.545 RESID 35 (V): CB 33.014 33.014 32.269 0.745 RESID 36 (S): N 123.669 123.669 123.953 -0.284 RESID 36 (S): HA 5.852 5.852 4.998 0.854 RESID 36 (S): C 172.609 172.609 174.231 -1.622 RESID 36 (S): CA 56.620 56.620 55.468 1.152 RESID 36 (S): CB 66.104 66.104 63.352 2.752 RESID 37 (S): N 115.683 115.683 120.537 -4.854 RESID 37 (S): HA 5.822 5.822 4.898 0.924 RESID 37 (S): C 173.183 173.183 173.925 -0.742 RESID 37 (S): CA 56.845 56.845 56.787 0.058 RESID 37 (S): CB 67.888 67.888 64.123 3.765 RESID 38 (K): N 117.976 117.976 125.863 -7.887 RESID 38 (K): HA 4.290 4.290 4.704 -0.414 RESID 38 (K): C 173.875 173.875 174.912 -1.037 RESID 38 (K): CA 54.917 54.917 55.061 -0.144 RESID 38 (K): CB 34.697 34.697 36.298 -1.601 RESID 39 (A): N 122.788 122.788 129.838 -7.050 RESID 39 (A): HA 4.139 4.139 4.141 -0.002 RESID 39 (A): C 178.207 178.207 176.968 1.239 RESID 39 (A): CA 52.492 52.492 52.696 -0.204 RESID 39 (A): CB 17.512 17.512 18.827 -1.315 RESID 40 (S): N 115.317 115.317 120.611 -5.294 RESID 40 (S): HA 3.991 3.991 4.479 -0.488 RESID 40 (S): C 175.788 175.788 175.452 0.336 RESID 40 (S): CA 57.766 57.766 57.397 0.369 RESID 40 (S): CB 62.928 62.928 64.289 -1.361 RESID 41 (R): N 124.352 124.352 124.626 -0.274 RESID 41 (R): HA 4.332 4.332 4.357 -0.025 RESID 41 (R): C 176.820 176.820 177.192 -0.372 RESID 41 (R): CA 55.609 55.609 55.762 -0.153 RESID 41 (R): CB 29.732 29.732 29.569 0.163 RESID 42 (K): N 117.484 117.484 117.933 -0.449 RESID 42 (K): HA 4.138 4.138 4.168 -0.030 RESID 42 (K): C 174.695 174.695 176.512 -1.817 RESID 42 (K): CA 54.752 54.752 58.132 -3.380 RESID 42 (K): CB 32.317 32.317 32.200 0.117 RESID 43 (F): N 115.567 115.567 116.749 -1.182 RESID 43 (F): HA 4.480 4.480 4.389 0.091 RESID 43 (F): C 172.238 172.238 173.317 -1.079 RESID 43 (F): CA 54.147 54.147 58.807 -4.660 RESID 43 (F): CB 38.506 38.506 40.548 -2.042 RESID 44 (H): N 118.366 118.366 121.604 -3.238 RESID 44 (H): HA 4.657 4.657 4.767 -0.110 RESID 44 (H): C 173.209 173.209 173.307 -0.098 RESID 44 (H): CA 54.180 54.180 55.939 -1.759 RESID 44 (H): CB 27.387 27.387 30.444 -3.057 RESID 45 (G): N 113.131 113.131 111.704 1.427 RESID 45 (G): C 170.998 170.998 172.077 -1.079 RESID 45 (G): CA 44.204 44.204 45.261 -1.057 RESID 46 (N): N 117.871 117.871 121.673 -3.802 RESID 46 (N): HA 4.936 4.936 4.670 0.266 RESID 46 (N): C 172.941 172.941 174.766 -1.825 RESID 46 (N): CA 52.825 52.825 54.058 -1.233 RESID 46 (N): CB 40.700 40.700 39.532 1.168 RESID 47 (L): N 122.499 122.499 125.118 -2.619 RESID 47 (L): HA 4.798 4.798 4.852 -0.054 RESID 47 (L): C 174.649 174.649 175.121 -0.472 RESID 47 (L): CA 53.634 53.634 54.216 -0.582 RESID 47 (L): CB 42.959 42.959 43.933 -0.974 RESID 48 (Y): N 123.099 123.099 124.715 -1.616 RESID 48 (Y): HA 5.307 5.307 5.095 0.212 RESID 48 (Y): C 174.407 174.407 174.527 -0.120 RESID 48 (Y): CA 57.407 57.407 56.505 0.902 RESID 48 (Y): CB 42.205 42.205 40.462 1.743 RESID 49 (R): N 121.786 121.786 125.986 -4.200 RESID 49 (R): HA 4.892 4.892 4.961 -0.069 RESID 49 (R): C 174.594 174.594 174.071 0.523 RESID 49 (R): CA 53.395 53.395 55.107 -1.712 RESID 49 (R): CB 33.130 33.130 32.131 0.999 RESID 50 (V): N 129.112 129.112 126.388 2.724 RESID 50 (V): HA 5.176 5.176 4.579 0.597 RESID 50 (V): C 173.153 173.153 173.423 -0.270 RESID 50 (V): CA 59.039 59.039 59.941 -0.902 RESID 50 (V): CB 33.643 33.643 34.285 -0.642 RESID 51 (E): N 125.509 125.509 130.503 -4.994 RESID 51 (E): HA 5.616 5.616 5.281 0.335 RESID 51 (E): C 174.947 174.947 174.817 0.130 RESID 51 (E): CA 53.530 53.530 54.571 -1.041 RESID 51 (E): CB 34.069 34.069 33.112 0.957 RESID 52 (G): N 108.717 108.717 112.856 -4.139 RESID 52 (G): C 170.020 170.020 172.393 -2.373 RESID 52 (G): CA 44.267 44.267 44.541 -0.275 RESID 53 (I): N 119.599 119.599 123.328 -3.729 RESID 53 (I): HA 4.916 4.916 4.608 0.308 RESID 53 (I): C 176.261 176.261 176.266 -0.005 RESID 53 (I): CA 58.666 58.666 61.763 -3.097 RESID 53 (I): CB 38.514 38.514 39.622 -1.108 RESID 54 (I): N 126.831 126.831 128.482 -1.651 RESID 54 (I): HA 4.562 4.562 4.645 -0.083 RESID 54 (I): CA 54.774 54.774 58.368 -3.594 RESID 54 (I): CB 39.352 39.352 39.489 -0.137 RESID 55 (P): C 173.631 173.631 175.451 -1.820 RESID 55 (P): CA 62.024 62.024 62.956 -0.932 RESID 55 (P): CB 26.734 26.734 29.250 -2.516 RESID 56 (E): N 122.765 122.765 116.053 6.712 RESID 56 (E): HA 4.528 4.528 4.548 -0.020 RESID 56 (E): C 174.166 174.166 174.653 -0.487 RESID 56 (E): CA 53.885 53.885 54.973 -1.088 RESID 56 (E): CB 33.707 33.707 30.864 2.842 RESID 57 (S): N 119.748 119.748 114.153 5.595 RESID 57 (S): HA 4.144 4.144 4.923 -0.779 RESID 57 (S): CA 56.583 56.583 56.886 -0.303 RESID 57 (S): CB 62.633 62.633 63.184 -0.550 RESID 58 (P): C 179.614 179.614 177.494 2.120 RESID 58 (P): CA 65.360 65.360 64.925 0.435 RESID 58 (P): CB 30.461 30.461 31.341 -0.880 RESID 59 (A): N 120.864 120.864 121.197 -0.333 RESID 59 (A): HA 4.519 4.519 4.134 0.385 RESID 59 (A): C 179.421 179.421 179.485 -0.064 RESID 59 (A): CA 54.970 54.970 54.739 0.232 RESID 59 (A): CB 18.206 18.206 18.627 -0.421 RESID 60 (K): N 119.663 119.663 119.395 0.268 RESID 60 (K): HA 3.876 3.876 4.051 -0.175 RESID 60 (K): C 179.075 179.075 178.708 0.367 RESID 60 (K): CA 58.527 58.527 58.812 -0.284 RESID 60 (K): CB 31.790 31.790 32.349 -0.559 RESID 61 (L): N 120.274 120.274 119.953 0.321 RESID 61 (L): HA 4.395 4.395 4.320 0.075 RESID 61 (L): C 177.429 177.429 178.616 -1.187 RESID 61 (L): CA 56.969 56.969 58.584 -1.615 RESID 61 (L): CB 41.168 41.168 41.883 -0.715 RESID 62 (S): N 112.635 112.635 111.885 0.750 RESID 62 (S): HA 3.967 3.967 4.087 -0.120 RESID 62 (S): C 175.145 175.145 175.750 -0.605 RESID 62 (S): CA 61.731 61.731 60.541 1.190 RESID 62 (S): CB 63.288 63.288 62.269 1.019 RESID 63 (D): N 121.374 121.374 120.944 0.430 RESID 63 (D): HA 4.393 4.393 4.619 -0.226 RESID 63 (D): C 177.564 177.564 177.119 0.445 RESID 63 (D): CA 57.802 57.802 55.902 1.900 RESID 63 (D): CB 41.339 41.339 41.401 -0.062 RESID 64 (F): N 119.423 119.423 115.751 3.672 RESID 64 (F): HA 3.864 3.864 4.509 -0.645 RESID 64 (F): C 176.624 176.624 175.919 0.705 RESID 64 (F): CA 60.486 60.486 58.619 1.867 RESID 64 (F): CB 39.444 39.444 39.801 -0.357 RESID 65 (L): N 115.895 115.895 116.306 -0.411 RESID 65 (L): HA 3.881 3.881 3.964 -0.083 RESID 65 (L): C 177.118 177.118 177.019 0.099 RESID 65 (L): CA 55.675 55.675 53.499 2.176 RESID 65 (L): CB 42.014 42.014 40.248 1.766 RESID 66 (Y): N 120.553 120.553 122.041 -1.488 RESID 66 (Y): HA 4.283 4.283 3.927 0.356 RESID 66 (Y): C 176.452 176.452 176.251 0.201 RESID 66 (Y): CA 59.331 59.331 61.115 -1.784 RESID 66 (Y): CB 40.722 40.722 38.317 2.405 RESID 67 (Q): N 115.881 115.881 114.075 1.806 RESID 67 (Q): HA 3.934 3.934 3.995 -0.061 RESID 67 (Q): C 177.130 177.130 174.463 2.667 RESID 67 (Q): CA 55.503 55.503 56.111 -0.608 RESID 67 (Q): CB 27.959 27.959 29.931 -1.972 RESID 68 (T): N 110.296 110.296 113.887 -3.591 RESID 68 (T): HA 4.292 4.292 4.081 0.211 RESID 68 (T): C 177.759 177.759 174.563 3.196 RESID 68 (T): CA 62.585 62.585 61.412 1.173 RESID 68 (T): CB 68.860 68.860 68.165 0.695 RESID 69 (G): N 109.779 109.779 109.207 0.572 RESID 69 (G): C 174.517 174.517 174.124 0.393 RESID 69 (G): CA 47.352 47.352 46.053 1.299 RESID 70 (D): N 117.895 117.895 117.558 0.337 RESID 70 (D): HA 4.838 4.838 4.582 0.256 RESID 70 (D): C 176.997 176.997 176.646 0.351 RESID 70 (D): CA 53.570 53.570 54.574 -1.004 RESID 70 (D): CB 41.634 41.634 40.845 0.789 RESID 71 (R): N 122.868 122.868 119.899 2.969 RESID 71 (R): HA 4.875 4.875 2.962 1.913 RESID 71 (R): C 176.407 176.407 176.695 -0.288 RESID 71 (R): CA 57.751 57.751 58.523 -0.772 RESID 71 (R): CB 29.873 29.873 29.166 0.707 RESID 72 (I): N 108.545 108.545 111.238 -2.693 RESID 72 (I): HA 3.631 3.631 3.966 -0.335 RESID 72 (I): C 176.399 176.399 175.645 0.754 RESID 72 (I): CA 61.770 61.770 61.780 -0.010 RESID 72 (I): CB 36.540 36.540 36.804 -0.264 RESID 73 (T): N 114.002 114.002 115.087 -1.085 RESID 73 (T): HA 3.919 3.919 4.469 -0.550 RESID 73 (T): C 174.606 174.606 176.060 -1.454 RESID 73 (T): CA 64.444 64.444 64.141 0.303 RESID 73 (T): CB 68.375 68.375 70.137 -1.762 RESID 74 (W): N 114.518 114.518 118.666 -4.148 RESID 74 (W): HA 4.808 4.808 4.922 -0.114 RESID 74 (W): C 175.546 175.546 174.871 0.675 RESID 74 (W): CA 54.686 54.686 56.493 -1.807 RESID 74 (W): CB 30.692 30.692 29.683 1.009 RESID 75 (D): N 123.005 123.005 121.019 1.986 RESID 75 (D): HA 4.153 4.153 4.800 -0.647 RESID 75 (D): C 175.117 175.117 176.589 -1.472 RESID 75 (D): CA 52.234 52.234 55.274 -3.040 RESID 75 (D): CB 37.218 37.218 42.630 -5.412 RESID 76 (K): N 120.168 120.168 117.973 2.195 RESID 76 (K): HA 4.135 4.135 4.559 -0.424 RESID 76 (K): C 176.794 176.794 177.002 -0.208 RESID 76 (K): CA 55.499 55.499 56.591 -1.092 RESID 76 (K): CB 31.013 31.013 33.809 -2.796 RESID 77 (S): N 114.046 114.046 113.636 0.410 RESID 77 (S): HA 4.265 4.265 4.749 -0.484 RESID 77 (S): C 173.582 173.582 173.291 0.291 RESID 77 (S): CA 59.743 59.743 58.137 1.606 RESID 77 (S): CB 63.740 63.740 65.190 -1.450 RESID 78 (L): N 119.968 119.968 121.438 -1.470 RESID 78 (L): HA 4.667 4.667 4.514 0.153 RESID 78 (L): C 175.475 175.475 175.794 -0.319 RESID 78 (L): CA 53.478 53.478 54.542 -1.064 RESID 78 (L): CB 44.631 44.631 44.176 0.455 RESID 79 (Q): N 115.931 115.931 118.516 -2.585 RESID 79 (Q): HA 4.392 4.392 4.713 -0.321 RESID 79 (Q): C 175.220 175.220 175.093 0.127 RESID 79 (Q): CA 56.317 56.317 55.956 0.361 RESID 79 (Q): CB 31.409 31.409 32.298 -0.889 RESID 80 (V): N 118.138 118.138 117.421 0.717 RESID 80 (V): HA 3.987 3.987 4.212 -0.225 RESID 80 (V): C 173.205 173.205 173.798 -0.593 RESID 80 (V): CA 61.277 61.277 61.367 -0.090 RESID 80 (V): CB 37.170 37.170 33.277 3.893 RESID 81 (Y): N 128.849 128.849 128.895 -0.046 RESID 81 (Y): HA 4.662 4.662 4.513 0.149 RESID 81 (Y): C 172.310 172.310 173.805 -1.495 RESID 81 (Y): CA 58.316 58.316 57.201 1.115 RESID 81 (Y): CB 38.789 38.789 40.373 -1.584 RESID 82 (N): N 121.701 121.701 125.370 -3.669 RESID 82 (N): HA 5.040 5.040 4.948 0.092 RESID 82 (N): C 173.823 173.823 173.522 0.301 RESID 82 (N): CA 50.592 50.592 52.739 -2.147 RESID 82 (N): CB 41.113 41.113 41.673 -0.560 RESID 83 (M): N 124.666 124.666 124.882 -0.216 RESID 83 (M): HA 4.677 4.677 4.511 0.166 RESID 83 (M): C 175.280 175.280 177.028 -1.748 RESID 83 (M): CA 55.918 55.918 56.948 -1.030 RESID 83 (M): CB 31.103 31.103 31.917 -0.814 RESID 84 (V): N 120.486 120.486 125.004 -4.518 RESID 84 (V): HA 4.378 4.378 3.954 0.424 RESID 84 (V): C 175.646 175.646 176.378 -0.732 RESID 84 (V): CA 61.463 61.463 64.476 -3.013 RESID 84 (V): CB 32.106 32.106 32.371 -0.265 RESID 85 (H): N 119.123 119.123 119.331 -0.208 RESID 85 (H): HA 4.504 4.504 4.726 -0.222 RESID 85 (H): C 172.377 172.377 173.662 -1.285 RESID 85 (H): CA 56.983 56.983 55.287 1.696 RESID 85 (H): CB 32.759 32.759 31.271 1.488 RESID 86 (R): N 130.951 130.951 127.298 3.653 RESID 86 (R): HA 4.284 4.284 4.267 0.017 RESID 86 (R): C 174.136 174.136 176.136 -2.000 RESID 86 (R): CA 55.936 55.936 55.574 0.362 RESID 86 (R): CB 29.547 29.547 30.060 -0.513 RESID 87 (I): N 128.363 128.363 121.917 6.446 RESID 87 (I): HA 3.873 3.873 3.925 -0.052 RESID 87 (I): C 175.677 175.677 176.260 -0.583 RESID 87 (I): CA 63.172 63.172 62.649 0.523 RESID 87 (I): CB 38.594 38.594 37.947 0.647 RESID 88 (D): N 116.735 116.735 118.733 -1.998 RESID 88 (D): HA 4.514 4.514 4.638 -0.124 RESID 88 (D): CA 53.431 53.431 52.603 0.828 RESID 88 (D): CB 39.982 39.982 43.199 -3.217 RESID 89 (S): HA 4.165 4.165 4.288 -0.123 RESID 89 (S): C 174.905 174.905 173.852 1.053 RESID 89 (S): CA 61.560 61.560 60.265 1.295 RESID 89 (S): CB 63.238 63.238 63.002 0.236 RESID 90 (D): N 121.157 121.157 118.465 2.692 RESID 90 (D): HA 4.893 4.893 4.828 0.065 RESID 90 (D): C 174.653 174.653 173.431 1.222 RESID 90 (D): CA 54.794 54.794 53.911 0.883 RESID 90 (D): CB 43.415 43.415 43.130 0.285 RESID 91 (T): N 114.317 114.317 116.329 -2.012 RESID 91 (T): HA 5.866 5.866 4.716 1.150 RESID 91 (T): C 174.424 174.424 172.579 1.845 RESID 91 (T): CA 61.596 61.596 61.550 0.046 RESID 91 (T): CB 68.970 68.970 70.298 -1.328 RESID 92 (F): N 124.215 124.215 125.416 -1.201 RESID 92 (F): HA 4.934 4.934 4.866 0.068 RESID 92 (F): C 170.565 170.565 173.989 -3.424 RESID 92 (F): CA 56.119 56.119 55.861 0.258 RESID 92 (F): CB 41.015 41.015 43.534 -2.519 RESID 93 (I): N 118.597 118.597 118.433 0.164 RESID 93 (I): HA 4.807 4.807 4.750 0.057 RESID 93 (I): C 174.565 174.565 175.050 -0.485 RESID 93 (I): CA 57.936 57.936 60.032 -2.096 RESID 93 (I): CB 36.938 36.938 41.612 -4.675 RESID 94 (C): N 130.103 130.103 125.722 4.381 RESID 94 (C): HA 5.034 5.034 4.844 0.190 RESID 94 (C): C 172.476 172.476 174.220 -1.744 RESID 94 (C): CA 55.248 55.248 55.645 -0.397 RESID 94 (C): CB 31.075 31.075 27.418 3.657 RESID 95 (H): N 128.284 128.284 127.722 0.562 RESID 95 (H): HA 5.569 5.569 5.251 0.318 RESID 95 (H): C 173.386 173.386 174.294 -0.908 RESID 95 (H): CA 52.498 52.498 54.391 -1.893 RESID 95 (H): CB 34.160 34.160 28.002 6.158 RESID 96 (T): N 124.458 124.458 124.404 0.054 RESID 96 (T): HA 4.827 4.827 4.635 0.192 RESID 96 (T): C 174.121 174.121 173.691 0.430 RESID 96 (T): CA 61.040 61.040 60.919 0.121 RESID 96 (T): CB 70.662 70.662 69.853 0.809 RESID 97 (I): N 122.996 122.996 129.345 -6.349 RESID 97 (I): HA 4.515 4.515 3.936 0.579 RESID 97 (I): C 177.083 177.083 175.563 1.520 RESID 97 (I): CA 60.245 60.245 59.987 0.258 RESID 97 (I): CB 40.306 40.306 36.032 4.274 RESID 98 (T): N 120.193 120.193 124.778 -4.585 RESID 98 (T): HA 4.638 4.638 4.741 -0.103 RESID 98 (T): C 174.673 174.673 174.380 0.293 RESID 98 (T): CA 62.118 62.118 61.021 1.097 RESID 98 (T): CB 70.283 70.283 70.428 -0.145 RESID 99 (Q): N 116.025 116.025 124.424 -8.399 RESID 99 (Q): HA 4.285 4.285 4.330 -0.045 RESID 99 (Q): C 175.903 175.903 175.656 0.247 RESID 99 (Q): CA 55.308 55.308 55.789 -0.481 RESID 99 (Q): CB 28.375 28.375 29.685 -1.310 RESID 100 (S): N 115.526 115.526 115.303 0.223 RESID 100 (S): HA 4.198 4.198 4.538 -0.340 RESID 100 (S): C 174.014 174.014 173.437 0.577 RESID 100 (S): CA 58.264 58.264 57.716 0.548 RESID 100 (S): CB 63.736 63.736 62.146 1.590 RESID 101 (F): N 121.309 121.309 129.958 -8.649 RESID 101 (F): HA 4.681 4.681 4.438 0.243 RESID 101 (F): C 175.259 175.259 174.983 0.276 RESID 101 (F): CA 56.171 56.171 57.810 -1.639 RESID 101 (F): CB 40.649 40.649 40.149 0.500 RESID 102 (A): N 123.242 123.242 130.786 -7.544 RESID 102 (A): HA 4.118 4.118 3.961 0.157 RESID 102 (A): C 178.263 178.263 177.470 0.793 RESID 102 (A): CA 52.884 52.884 52.224 0.660 RESID 102 (A): CB 17.814 17.814 17.584 0.230 RESID 103 (V): N 119.609 119.609 118.066 1.543 RESID 103 (V): HA 3.634 3.634 4.278 -0.644 RESID 103 (V): C 176.103 176.103 177.082 -0.979 RESID 103 (V): CA 62.671 62.671 63.714 -1.043 RESID 103 (V): CB 30.424 30.424 30.925 -0.501 RESID 104 (G): N 110.018 110.018 109.489 0.529 RESID 104 (G): C 174.127 174.127 175.389 -1.262 RESID 104 (G): CA 44.724 44.724 45.769 -1.045 RESID 105 (S): N 115.066 115.066 114.387 0.679 RESID 105 (S): HA 4.143 4.143 4.641 -0.498 RESID 105 (S): C 174.142 174.142 173.653 0.489 RESID 105 (S): CA 59.031 59.031 58.679 0.352 RESID 105 (S): CB 62.920 62.920 65.695 -2.775 RESID 106 (I): N 121.510 121.510 122.781 -1.271 RESID 106 (I): HA 4.144 4.144 4.307 -0.163 RESID 106 (I): C 175.253 175.253 174.330 0.923 RESID 106 (I): CA 60.849 60.849 60.640 0.209 RESID 106 (I): CB 38.332 38.332 40.321 -1.989 RESID 107 (S): N 122.966 122.966 122.739 0.227 RESID 107 (S): HA 4.490 4.490 4.800 -0.310 RESID 107 (S): CA 57.708 57.708 55.450 2.257 RESID 107 (S): CB 61.737 61.737 63.484 -1.747 RESID 108 (P): HA 4.453 4.453 4.424 0.029 RESID 108 (P): C 170.083 170.083 175.623 -5.540 RESID 108 (P): CA 64.208 64.208 63.917 0.291 RESID 108 (P): CB 31.576 31.576 32.170 -0.595 RESID 109 (R): N 125.119 125.119 122.241 2.878 RESID 109 (R): HA 3.884 3.884 4.727 -0.843 RESID 109 (R): C 175.759 175.759 173.942 1.817 RESID 109 (R): CA 52.507 52.507 54.990 -2.483 RESID 109 (R): CB 35.416 35.416 34.459 0.957 RESID 110 (D): N 116.862 116.862 126.510 -9.648 RESID 110 (D): HA 5.446 5.446 5.146 0.300 RESID 110 (D): C 173.021 173.021 175.443 -2.422 RESID 110 (D): CA 50.665 50.665 52.676 -2.011 RESID 110 (D): CB 45.168 45.168 42.749 2.419 RESID 111 (F): N 113.819 113.819 125.269 -11.450 RESID 111 (F): HA 4.794 4.794 4.827 -0.033 RESID 111 (F): C 174.977 174.977 174.623 0.354 RESID 111 (F): CA 56.057 56.057 55.402 0.655 RESID 111 (F): CB 43.518 43.518 41.427 2.091 RESID 112 (I): N 123.640 123.640 121.879 1.761 RESID 112 (I): HA 4.963 4.963 4.753 0.210 RESID 112 (I): C 173.909 173.909 174.416 -0.507 RESID 112 (I): CA 57.348 57.348 59.725 -2.377 RESID 112 (I): CB 37.257 37.257 38.263 -1.006 RESID 113 (D): N 122.567 122.567 123.380 -0.813 RESID 113 (D): HA 5.307 5.307 5.255 0.052 RESID 113 (D): C 173.411 173.411 175.836 -2.425 RESID 113 (D): CA 52.060 52.060 53.639 -1.579 RESID 113 (D): CB 44.810 44.810 42.851 1.959 RESID 114 (L): N 123.507 123.507 128.150 -4.643 RESID 114 (L): HA 4.450 4.450 4.562 -0.112 RESID 114 (L): C 174.315 174.315 174.970 -0.655 RESID 114 (L): CA 53.454 53.454 55.099 -1.645 RESID 114 (L): CB 44.149 44.149 43.210 0.939 RESID 115 (V): N 130.569 130.569 126.479 4.090 RESID 115 (V): HA 4.400 4.400 5.102 -0.702 RESID 115 (V): C 173.296 173.296 173.407 -0.111 RESID 115 (V): CA 61.470 61.470 59.508 1.962 RESID 115 (V): CB 32.174 32.174 34.594 -2.420 RESID 116 (Y): N 126.918 126.918 130.334 -3.416 RESID 116 (Y): HA 6.164 6.164 5.546 0.618 RESID 116 (Y): C 173.673 173.673 174.373 -0.700 RESID 116 (Y): CA 53.935 53.935 55.665 -1.730 RESID 116 (Y): CB 43.076 43.076 40.809 2.267 RESID 117 (I): N 126.112 126.112 130.694 -4.582 RESID 117 (I): HA 5.021 5.021 4.679 0.342 RESID 117 (I): CA 57.189 57.189 61.192 -4.003 RESID 117 (I): CB 40.943 40.943 37.756 3.187 RESID 118 (K): HA 3.780 3.780 4.652 -0.872 RESID 118 (K): C 173.257 173.257 174.423 -1.166 RESID 118 (K): CA 54.140 54.140 54.880 -0.740 RESID 118 (K): CB 35.249 35.249 34.496 0.753 RESID 119 (R): N 125.399 125.399 128.208 -2.809 RESID 119 (R): HA 4.804 4.804 4.718 0.086 RESID 119 (R): C 175.845 175.845 175.778 0.067 RESID 119 (R): CA 54.840 54.840 54.493 0.347 RESID 119 (R): CB 29.686 29.686 29.742 -0.056 RESID 120 (Y): N 122.871 122.871 127.036 -4.165 RESID 120 (Y): HA 4.501 4.501 4.330 0.171 RESID 120 (Y): C 175.827 175.827 175.564 0.263 RESID 120 (Y): CA 57.006 57.006 57.838 -0.832 RESID 120 (Y): CB 40.326 40.326 38.162 2.164 RESID 121 (E): N 119.532 119.532 127.119 -7.587 RESID 121 (E): HA 4.147 4.147 4.020 0.127 RESID 121 (E): C 176.649 176.649 177.350 -0.701 RESID 121 (E): CA 56.898 56.898 57.660 -0.762 RESID 121 (E): CB 29.281 29.281 28.214 1.067 RESID 122 (G): N 109.404 109.404 111.789 -2.385 RESID 122 (G): C 175.257 175.257 173.860 1.397 RESID 122 (G): CA 45.799 45.799 45.648 0.152 RESID 123 (N): N 112.914 112.914 117.276 -4.362 RESID 123 (N): HA 4.328 4.328 4.835 -0.507 RESID 123 (N): C 171.712 171.712 173.557 -1.845 RESID 123 (N): CA 54.040 54.040 53.507 0.533 RESID 123 (N): CB 36.694 36.694 40.760 -4.066 RESID 124 (M): N 114.896 114.896 118.585 -3.689 RESID 124 (M): HA 5.182 5.182 5.100 0.082 RESID 124 (M): C 173.877 173.877 173.769 0.108 RESID 124 (M): CA 53.750 53.750 55.785 -2.035 RESID 124 (M): CB 34.239 34.239 37.631 -3.392 RESID 125 (N): N 124.535 124.535 123.887 0.648 RESID 125 (N): HA 5.566 5.566 5.355 0.211 RESID 125 (N): C 173.916 173.916 174.178 -0.262 RESID 125 (N): CA 51.420 51.420 52.152 -0.732 RESID 125 (N): CB 42.107 42.107 38.211 3.896 RESID 126 (I): N 120.766 120.766 122.272 -1.506 RESID 126 (I): HA 5.400 5.400 5.446 -0.046 RESID 126 (I): C 175.992 175.992 174.097 1.895 RESID 126 (I): CA 60.229 60.229 58.840 1.389 RESID 126 (I): CB 40.568 40.568 41.261 -0.693 RESID 127 (I): N 131.913 131.913 125.018 6.895 RESID 127 (I): HA 5.050 5.050 5.191 -0.141 RESID 127 (I): C 174.799 174.799 175.185 -0.386 RESID 127 (I): CA 59.891 59.891 59.443 0.448 RESID 127 (I): CB 39.772 39.772 39.104 0.668 RESID 128 (S): N 122.400 122.400 123.748 -1.348 RESID 128 (S): HA 5.580 5.580 5.170 0.410 RESID 128 (S): C 172.763 172.763 174.415 -1.652 RESID 128 (S): CA 56.187 56.187 57.030 -0.843 RESID 128 (S): CB 66.656 66.656 64.057 2.599 RESID 129 (S): N 113.947 113.947 122.668 -8.721 RESID 129 (S): HA 5.704 5.704 5.594 0.110 RESID 129 (S): C 172.571 172.571 173.402 -0.831 RESID 129 (S): CA 55.889 55.889 57.247 -1.358 RESID 129 (S): CB 66.425 66.425 66.039 0.386 RESID 130 (K): N 117.050 117.050 121.797 -4.747 RESID 130 (K): HA 3.882 3.882 4.873 -0.991 RESID 130 (K): C 174.646 174.646 175.044 -0.398 RESID 130 (K): CA 55.295 55.295 55.218 0.077 RESID 130 (K): CB 35.341 35.341 36.758 -1.417 RESID 131 (S): N 122.397 122.397 120.406 1.991 RESID 131 (S): HA 4.468 4.468 4.610 -0.142 RESID 131 (S): C 172.284 172.284 174.598 -2.314 RESID 131 (S): CA 59.160 59.160 58.504 0.656 RESID 131 (S): CB 63.528 63.528 61.955 1.573 RESID 132 (V): N 110.802 110.802 118.770 -7.968 RESID 132 (V): HA 4.664 4.664 4.496 0.168 RESID 132 (V): C 174.298 174.298 175.467 -1.169 RESID 132 (V): CA 58.311 58.311 60.160 -1.849 RESID 132 (V): CB 36.268 36.268 33.783 2.485 RESID 133 (D): N 120.638 120.638 121.033 -0.395 RESID 133 (D): HA 4.669 4.669 4.971 -0.302 RESID 133 (D): C 175.097 175.097 175.297 -0.200 RESID 133 (D): CA 53.626 53.626 53.100 0.526 RESID 133 (D): CB 41.293 41.293 40.904 0.389 RESID 134 (F): N 124.955 124.955 119.701 5.254 RESID 134 (F): HA 5.197 5.197 5.167 0.030 RESID 134 (F): CA 53.945 53.945 53.781 0.164 RESID 134 (F): CB 41.914 41.914 38.916 2.998 RESID 135 (P): HA 4.156 4.156 4.342 -0.186 RESID 135 (P): C 176.345 176.345 176.557 -0.212 RESID 135 (P): CA 64.849 64.849 63.381 1.468 RESID 135 (P): CB 31.656 31.656 31.735 -0.079 RESID 136 (E): N 114.527 114.527 118.507 -3.980 RESID 136 (E): HA 3.775 3.775 4.025 -0.250 RESID 136 (E): C 175.166 175.166 174.935 0.231 RESID 136 (E): CA 57.898 57.898 56.713 1.185 RESID 136 (E): CB 29.097 29.097 29.566 -0.469 RESID 137 (Y): N 117.394 117.394 118.152 -0.758 RESID 137 (Y): HA 4.508 4.508 4.456 0.052 RESID 137 (Y): CA 55.684 55.684 55.593 0.091 RESID 137 (Y): CB 39.825 39.825 40.517 -0.693 RESID 139 (P): HA 4.302 4.302 4.751 -0.449 RESID 139 (P): C 175.921 175.921 175.976 -0.055 RESID 139 (P): CA 63.487 63.487 62.426 1.061 RESID 139 (P): CB 31.420 31.420 33.546 -2.126 RESID 140 (S): N 120.624 120.624 113.178 7.446 RESID 140 (S): HA 4.801 4.801 4.781 0.020 RESID 140 (S): C 174.609 174.609 175.079 -0.470 RESID 140 (S): CA 56.170 56.170 57.598 -1.428 RESID 140 (S): CB 66.261 66.261 65.320 0.941 RESID 141 (S): N 114.421 114.421 117.382 -2.961 RESID 141 (S): HA 3.930 3.930 4.397 -0.467 RESID 141 (S): C 175.136 175.136 175.012 0.124 RESID 141 (S): CA 59.248 59.248 60.468 -1.220 RESID 141 (S): CB 62.890 62.890 63.200 -0.310 RESID 142 (N): N 117.111 117.111 116.256 0.855 RESID 142 (N): HA 4.138 4.138 4.587 -0.449 RESID 142 (N): C 173.560 173.560 173.708 -0.148 RESID 142 (N): CA 54.284 54.284 53.983 0.301 RESID 142 (N): CB 38.419 38.419 38.806 -0.387 RESID 143 (Y): N 113.817 113.817 117.410 -3.593 RESID 143 (Y): HA 4.667 4.667 5.160 -0.493 RESID 143 (Y): C 175.094 175.094 174.503 0.591 RESID 143 (Y): CA 54.238 54.238 56.591 -2.353 RESID 143 (Y): CB 41.456 41.456 40.075 1.381 RESID 144 (I): N 123.405 123.405 123.732 -0.327 RESID 144 (I): HA 3.986 3.986 4.537 -0.551 RESID 144 (I): C 174.733 174.733 175.636 -0.903 RESID 144 (I): CA 60.407 60.407 59.302 1.105 RESID 144 (I): CB 38.228 38.228 39.973 -1.745 RESID 145 (R): N 129.790 129.790 131.585 -1.795 RESID 145 (R): HA 4.949 4.949 4.380 0.569 RESID 145 (R): C 176.201 176.201 176.615 -0.414 RESID 145 (R): CA 52.885 52.885 57.004 -4.119 RESID 145 (R): CB 26.459 26.459 29.696 -3.237 RESID 146 (G): N 117.026 117.026 113.611 3.415 RESID 146 (G): C 171.220 171.220 174.859 -3.639 RESID 146 (G): CA 43.501 43.501 44.885 -1.383 RESID 147 (Y): N 119.717 119.717 122.460 -2.743 RESID 147 (Y): HA 4.265 4.265 4.569 -0.304 RESID 147 (Y): C 172.951 172.951 174.645 -1.694 RESID 147 (Y): CA 58.658 58.658 54.317 4.341 RESID 147 (Y): CB 42.261 42.261 35.869 6.392 RESID 148 (N): N 126.464 126.464 121.434 5.030 RESID 148 (N): HA 5.002 5.002 4.966 0.036 RESID 148 (N): C 175.217 175.217 174.714 0.503 RESID 148 (N): CA 52.824 52.824 51.722 1.102 RESID 148 (N): CB 37.764 37.764 38.313 -0.549 RESID 149 (H): N 125.914 125.914 123.269 2.645 RESID 149 (H): HA 4.493 4.493 4.534 -0.041 RESID 149 (H): CA 57.073 57.073 57.965 -0.891 RESID 149 (H): CB 28.008 28.008 29.917 -1.909 RESID 150 (P): HA 4.006 4.006 4.324 -0.318 RESID 150 (P): C 174.161 174.161 176.068 -1.907 RESID 150 (P): CA 65.224 65.224 64.294 0.930 RESID 150 (P): CB 29.640 29.640 29.648 -0.008 RESID 151 (C): N 118.319 118.319 115.094 3.225 RESID 151 (C): HA 4.915 4.915 4.619 0.296 RESID 151 (C): C 172.580 172.580 174.678 -2.098 RESID 151 (C): CA 55.904 55.904 57.388 -1.484 RESID 151 (C): CB 30.326 30.326 30.516 -0.190 RESID 152 (G): N 104.204 104.204 107.841 -3.637 RESID 152 (G): C 171.543 171.543 172.107 -0.564 RESID 152 (G): CA 45.960 45.960 45.605 0.355 RESID 153 (F): N 117.126 117.126 120.327 -3.201 RESID 153 (F): HA 5.329 5.329 4.728 0.601 RESID 153 (F): C 174.018 174.018 173.966 0.052 RESID 153 (F): CA 55.592 55.592 57.523 -1.931 RESID 153 (F): CB 42.285 42.285 41.245 1.040 RESID 154 (V): N 123.983 123.983 122.265 1.718 RESID 154 (V): HA 4.663 4.663 4.678 -0.015 RESID 154 (V): C 175.657 175.657 174.165 1.492 RESID 154 (V): CA 61.516 61.516 61.235 0.281 RESID 154 (V): CB 32.126 32.126 33.140 -1.014 RESID 155 (C): N 125.801 125.801 128.827 -3.026 RESID 155 (C): HA 5.249 5.249 4.987 0.262 RESID 155 (C): C 173.181 173.181 174.464 -1.283 RESID 155 (C): CA 56.088 56.088 57.998 -1.910 RESID 155 (C): CB 29.671 29.671 28.297 1.375 RESID 156 (S): N 118.541 118.541 122.764 -4.223 RESID 156 (S): HA 5.217 5.217 5.324 -0.107 RESID 156 (S): CA 56.150 56.150 55.563 0.587 RESID 156 (S): CB 63.146 63.146 63.754 -0.608 RESID 157 (P): HA 4.787 4.787 4.240 0.547 RESID 157 (P): C 177.207 177.207 176.510 0.697 RESID 157 (P): CA 62.404 62.404 63.563 -1.159 RESID 157 (P): CB 31.574 31.574 31.731 -0.157 RESID 158 (M): N 124.337 124.337 124.244 0.093 RESID 158 (M): HA 4.137 4.137 4.469 -0.332 RESID 158 (M): C 177.137 177.137 178.240 -1.103 RESID 158 (M): CA 55.442 55.442 55.831 -0.389 RESID 158 (M): CB 31.358 31.358 33.667 -2.309 RESID 159 (E): N 127.758 127.758 120.325 7.433 RESID 159 (E): HA 3.770 3.770 4.146 -0.376 RESID 159 (E): C 178.075 178.075 176.902 1.173 RESID 159 (E): CA 59.796 59.796 58.715 1.081 RESID 159 (E): CB 28.778 28.778 29.349 -0.571 RESID 160 (E): N 114.635 114.635 117.359 -2.724 RESID 160 (E): HA 4.011 4.011 4.627 -0.616 RESID 160 (E): C 176.361 176.361 176.642 -0.281 RESID 160 (E): CA 57.112 57.112 55.096 2.017 RESID 160 (E): CB 28.931 28.931 27.895 1.036 RESID 161 (N): N 112.561 112.561 119.695 -7.134 RESID 161 (N): HA 4.666 4.666 4.687 -0.021 RESID 161 (N): CA 50.668 50.668 56.910 -6.242 RESID 161 (N): CB 37.895 37.895 36.127 1.768 RESID 162 (P): HA 3.656 3.656 4.334 -0.678 RESID 162 (P): C 175.517 175.517 177.040 -1.523 RESID 162 (P): CA 63.654 63.654 65.014 -1.360 RESID 162 (P): CB 31.431 31.431 31.329 0.102 RESID 163 (A): N 119.302 119.302 118.920 0.382 RESID 163 (A): HA 4.138 4.138 4.223 -0.085 RESID 163 (A): C 175.884 175.884 175.724 0.160 RESID 163 (A): CA 52.124 52.124 52.322 -0.198 RESID 163 (A): CB 18.183 18.183 20.725 -2.542 RESID 164 (Y): N 117.746 117.746 117.351 0.395 RESID 164 (Y): HA 4.903 4.903 4.674 0.229 RESID 164 (Y): C 175.333 175.333 173.741 1.592 RESID 164 (Y): CA 53.047 53.047 56.978 -3.931 RESID 164 (Y): CB 40.030 40.030 41.449 -1.419 RESID 165 (S): N 113.196 113.196 118.081 -4.885 RESID 165 (S): HA 5.198 5.198 4.922 0.276 RESID 165 (S): C 173.920 173.920 173.561 0.359 RESID 165 (S): CA 58.270 58.270 56.934 1.336 RESID 165 (S): CB 66.644 66.644 65.713 0.931 RESID 166 (K): N 124.211 124.211 125.132 -0.921 RESID 166 (K): HA 4.467 4.467 4.539 -0.072 RESID 166 (K): C 174.470 174.470 174.814 -0.344 RESID 166 (K): CA 55.851 55.851 54.576 1.275 RESID 166 (K): CB 32.848 32.848 32.456 0.392 RESID 167 (L): N 129.203 129.203 130.345 -1.142 RESID 167 (L): HA 5.217 5.217 4.406 0.811 RESID 167 (L): C 174.058 174.058 174.160 -0.102 RESID 167 (L): CA 52.767 52.767 54.115 -1.348 RESID 167 (L): CB 43.964 43.964 42.559 1.405 RESID 168 (V): N 125.520 125.520 126.953 -1.433 RESID 168 (V): HA 4.808 4.808 4.941 -0.133 RESID 168 (V): C 173.878 173.878 172.792 1.086 RESID 168 (V): CA 60.375 60.375 59.580 0.795 RESID 168 (V): CB 33.519 33.519 34.429 -0.910 RESID 169 (M): N 127.688 127.688 127.322 0.366 RESID 169 (M): HA 5.230 5.230 4.643 0.587 RESID 169 (M): C 173.811 173.811 173.491 0.320 RESID 169 (M): CA 52.459 52.459 53.579 -1.120 RESID 169 (M): CB 36.031 36.031 36.752 -0.721 RESID 170 (F): N 122.586 122.586 118.098 4.488 RESID 170 (F): HA 5.822 5.822 5.795 0.027 RESID 170 (F): C 175.993 175.993 175.021 0.972 RESID 170 (F): CA 56.405 56.405 55.767 0.638 RESID 170 (F): CB 41.772 41.772 42.812 -1.040 RESID 171 (V): N 123.507 123.507 115.400 8.107 RESID 171 (V): HA 4.147 4.147 4.631 -0.484 RESID 171 (V): C 173.402 173.402 174.507 -1.105 RESID 171 (V): CA 61.800 61.800 61.269 0.531 RESID 171 (V): CB 35.886 35.886 35.045 0.841 RESID 172 (Q): N 134.714 134.714 126.001 8.713 RESID 172 (Q): HA 3.104 3.104 4.676 -1.572 RESID 172 (Q): C 173.141 173.141 175.300 -2.159 RESID 172 (Q): CA 54.422 54.422 54.141 0.281 RESID 172 (Q): CB 30.103 30.103 29.442 0.661 RESID 173 (T): N 120.184 120.184 116.937 3.247 RESID 173 (T): HA 3.609 3.609 4.333 -0.724 RESID 173 (T): C 171.989 171.989 175.419 -3.430 RESID 173 (T): CA 62.952 62.952 64.664 -1.712 RESID 173 (T): CB 71.553 71.553 68.908 2.645 RESID 174 (E): N 128.268 128.268 128.087 0.181 RESID 174 (E): HA 4.514 4.514 4.143 0.371 RESID 174 (E): C 175.466 175.466 176.385 -0.919 RESID 174 (E): CA 54.671 54.671 56.947 -2.276 RESID 174 (E): CB 30.415 30.415 30.505 -0.090 RESID 175 (M): N 124.587 124.587 116.514 8.073 RESID 175 (M): HA 5.188 5.188 2.819 2.369 RESID 175 (M): C 176.764 176.764 176.442 0.322 RESID 175 (M): CA 56.076 56.076 55.103 0.973 RESID 175 (M): CB 31.805 31.805 30.719 1.086 RESID 176 (R): N 110.921 110.921 119.718 -8.797 RESID 176 (R): HA 3.997 3.997 4.007 -0.010 RESID 176 (R): C 176.168 176.168 177.842 -1.674 RESID 176 (R): CA 57.217 57.217 58.498 -1.281 RESID 176 (R): CB 27.100 27.100 29.949 -2.849 RESID 177 (G): N 108.697 108.697 105.036 3.661 RESID 177 (G): CA 45.863 45.863 44.824 1.039 RESID 178 (K): HA 4.269 4.269 3.909 0.360 RESID 178 (K): C 175.891 175.891 175.694 0.197 RESID 178 (K): CA 55.359 55.359 56.242 -0.883 RESID 178 (K): CB 31.405 31.405 30.460 0.945 RESID 179 (L): N 122.466 122.466 121.283 1.183 RESID 179 (L): HA 3.824 3.824 4.531 -0.707 RESID 179 (L): C 176.402 176.402 177.531 -1.129 RESID 179 (L): CA 54.452 54.452 54.087 0.365 RESID 179 (L): CB 42.189 42.189 41.883 0.306 RESID 180 (S): N 121.212 121.212 114.882 6.330 RESID 180 (S): HA 4.867 4.867 4.932 -0.065 RESID 180 (S): CA 55.597 55.597 55.989 -0.391 RESID 180 (S): CB 63.301 63.301 63.780 -0.479 RESID 182 (S): HA 4.118 4.118 4.314 -0.196 RESID 182 (S): C 176.696 176.696 175.527 1.169 RESID 182 (S): CA 60.481 60.481 60.607 -0.126 RESID 182 (S): CB 62.955 62.955 62.643 0.312 RESID 183 (I): N 122.305 122.305 119.877 2.428 RESID 183 (I): HA 3.900 3.900 4.105 -0.205 RESID 183 (I): C 179.089 179.089 177.486 1.603 RESID 183 (I): CA 63.013 63.013 62.195 0.818 RESID 183 (I): CB 36.898 36.898 38.256 -1.358 RESID 184 (I): N 122.697 122.697 121.921 0.776 RESID 184 (I): HA 3.627 3.627 3.691 -0.064 RESID 184 (I): C 177.709 177.709 178.042 -0.333 RESID 184 (I): CA 64.723 64.723 66.400 -1.677 RESID 184 (I): CB 37.561 37.561 37.781 -0.220 RESID 185 (E): N 118.506 118.506 118.790 -0.284 RESID 185 (E): HA 3.890 3.890 4.134 -0.244 RESID 185 (E): C 178.186 178.186 177.752 0.434 RESID 185 (E): CA 58.762 58.762 58.823 -0.061 RESID 185 (E): CB 29.171 29.171 29.163 0.008 RESID 186 (K): N 114.808 114.808 117.913 -3.105 RESID 186 (K): HA 4.187 4.187 4.380 -0.193 RESID 186 (K): C 178.163 178.163 178.484 -0.321 RESID 186 (K): CA 57.803 57.803 58.334 -0.531 RESID 186 (K): CB 32.701 32.701 33.266 -0.565 RESID 187 (T): N 111.954 111.954 115.888 -3.934 RESID 187 (T): HA 4.270 4.270 4.397 -0.127 RESID 187 (T): C 175.235 175.235 177.017 -1.782 RESID 187 (T): CA 63.578 63.578 66.366 -2.788 RESID 187 (T): CB 70.026 70.026 69.094 0.932 RESID 188 (M): N 120.527 120.527 119.249 1.278 RESID 188 (M): HA 4.202 4.202 4.453 -0.251 RESID 188 (M): CA 58.468 58.468 59.838 -1.370 RESID 188 (M): CB 28.241 28.241 29.029 -0.787 RESID 189 (P): HA 4.652 4.652 4.394 0.258 RESID 189 (P): C 177.602 177.602 178.264 -0.662 RESID 189 (P): CA 66.804 66.804 64.772 2.032 RESID 189 (P): CB 30.449 30.449 30.924 -0.475 RESID 190 (S): N 110.900 110.900 112.916 -2.016 RESID 190 (S): HA 3.977 3.977 4.450 -0.473 RESID 190 (S): C 175.984 175.984 175.826 0.158 RESID 190 (S): CA 61.750 61.750 59.919 1.831 RESID 190 (S): CB 62.325 62.325 63.769 -1.444 RESID 191 (N): N 121.031 121.031 119.918 1.113 RESID 191 (N): HA 4.272 4.272 4.130 0.142 RESID 191 (N): C 178.275 178.275 177.387 0.888 RESID 191 (N): CA 55.483 55.483 55.490 -0.007 RESID 191 (N): CB 36.791 36.791 38.227 -1.437 RESID 192 (L): N 121.382 121.382 118.425 2.957 RESID 192 (L): HA 4.143 4.143 4.179 -0.036 RESID 192 (L): C 178.225 178.225 179.026 -0.801 RESID 192 (L): CA 57.525 57.525 57.999 -0.474 RESID 192 (L): CB 39.718 39.718 42.033 -2.315 RESID 193 (V): N 118.953 118.953 115.722 3.231 RESID 193 (V): HA 3.461 3.461 3.749 -0.288 RESID 193 (V): C 177.582 177.582 177.626 -0.044 RESID 193 (V): CA 66.785 66.785 65.995 0.790 RESID 193 (V): CB 31.452 31.452 31.527 -0.075 RESID 194 (N): N 115.355 115.355 118.646 -3.291 RESID 194 (N): HA 4.319 4.319 4.588 -0.269 RESID 194 (N): C 176.538 176.538 177.290 -0.752 RESID 194 (N): CA 55.552 55.552 56.798 -1.246 RESID 194 (N): CB 37.290 37.290 38.860 -1.570 RESID 195 (F): N 120.561 120.561 121.881 -1.320 RESID 195 (F): HA 4.430 4.430 4.492 -0.062 RESID 195 (F): C 176.703 176.703 177.689 -0.986 RESID 195 (F): CA 61.565 61.565 61.574 -0.009 RESID 195 (F): CB 37.876 37.876 39.351 -1.475 RESID 196 (I): N 118.417 118.417 120.015 -1.598 RESID 196 (I): HA 3.456 3.456 3.856 -0.400 RESID 196 (I): C 178.123 178.123 177.468 0.655 RESID 196 (I): CA 62.749 62.749 64.808 -2.059 RESID 196 (I): CB 34.434 34.434 38.096 -3.662 RESID 197 (L): N 118.857 118.857 121.713 -2.856 RESID 197 (L): HA 3.774 3.774 3.898 -0.124 RESID 197 (L): C 179.890 179.890 178.882 1.008 RESID 197 (L): CA 57.945 57.945 58.363 -0.418 RESID 197 (L): CB 39.785 39.785 41.293 -1.508 RESID 198 (N): N 119.506 119.506 117.693 1.813 RESID 198 (N): HA 4.525 4.525 4.548 -0.023 RESID 198 (N): C 177.919 177.919 177.591 0.328 RESID 198 (N): CA 55.340 55.340 56.742 -1.402 RESID 198 (N): CB 37.134 37.134 37.982 -0.848 RESID 199 (A): N 126.144 126.144 123.068 3.076 RESID 199 (A): HA 2.786 2.786 3.900 -1.114 RESID 199 (A): C 178.158 178.158 178.952 -0.794 RESID 199 (A): CA 54.439 54.439 54.630 -0.191 RESID 199 (A): CB 15.862 15.862 18.789 -2.927 RESID 200 (K): N 116.813 116.813 118.164 -1.351 RESID 200 (K): HA 3.363 3.363 3.910 -0.547 RESID 200 (K): C 178.280 178.280 178.637 -0.357 RESID 200 (K): CA 59.678 59.678 58.938 0.740 RESID 200 (K): CB 31.679 31.679 31.660 0.019 RESID 201 (D): N 117.272 117.272 118.527 -1.255 RESID 201 (D): HA 4.304 4.304 4.597 -0.293 RESID 201 (D): C 179.052 179.052 178.394 0.658 RESID 201 (D): CA 56.524 56.524 56.874 -0.350 RESID 201 (D): CB 40.353 40.353 41.210 -0.857 RESID 202 (G): N 109.550 109.550 108.509 1.041 RESID 202 (G): C 176.028 176.028 175.775 0.253 RESID 202 (G): CA 46.636 46.636 45.944 0.692 RESID 203 (I): N 121.798 121.798 120.486 1.312 RESID 203 (I): HA 2.838 2.838 3.419 -0.581 RESID 203 (I): C 176.415 176.415 177.036 -0.621 RESID 203 (I): CA 62.922 62.922 62.658 0.264 RESID 203 (I): CB 36.512 36.512 37.876 -1.364 RESID 204 (K): N 121.333 121.333 118.570 2.763 RESID 204 (K): HA 3.814 3.814 4.040 -0.226 RESID 204 (K): C 177.319 177.319 178.356 -1.037 RESID 204 (K): CA 57.584 57.584 58.915 -1.331 RESID 204 (K): CB 31.693 31.693 32.398 -0.705 RESID 205 (A): N 119.976 119.976 123.032 -3.056 RESID 205 (A): HA 4.141 4.141 4.178 -0.037 RESID 205 (A): C 177.475 177.475 179.542 -2.067 RESID 205 (A): CA 52.217 52.217 54.673 -2.456 RESID 205 (A): CB 18.558 18.558 18.359 0.199 RESID 206 (H): N 118.355 118.355 116.438 1.917 RESID 206 (H): HA 4.370 4.370 4.432 -0.062 RESID 206 (H): C 174.923 174.923 176.277 -1.354 RESID 206 (H): CA 56.585 56.585 58.772 -2.187 RESID 206 (H): CB 30.425 30.425 30.295 0.130 RESID 207 (R): N 123.431 123.431 116.607 6.824 RESID 207 (R): HA 4.171 4.171 4.403 -0.232 RESID 207 (R): C 175.670 175.670 176.727 -1.057 RESID 207 (R): CA 55.322 55.322 56.847 -1.525 RESID 207 (R): CB 30.351 30.351 31.558 -1.206 RESID 208 (T): N 117.776 117.776 116.669 1.107 RESID 208 (T): HA 4.409 4.409 4.784 -0.375 RESID 208 (T): CA 59.768 59.768 58.856 0.912 RESID 208 (T): CB 69.162 69.162 69.815 -0.653 RESID 209 (P): C 176.817 176.817 175.476 1.341 RESID 209 (P): CA 63.045 63.045 63.537 -0.492 RESID 209 (P): CB 31.640 31.640 30.044 1.596 RESID 210 (S): N 116.105 116.105 115.350 0.755 RESID 210 (S): HA 4.267 4.267 4.537 -0.270 RESID 210 (S): C 174.635 174.635 174.243 0.392 RESID 210 (S): CA 58.149 58.149 57.496 0.652 RESID 210 (S): CB 63.472 63.472 63.091 0.381 RESID 211 (R): N 122.951 122.951 119.632 3.319 RESID 211 (R): HA 4.482 4.482 4.626 -0.144 RESID 211 (R): C 176.038 176.038 177.544 -1.506 RESID 211 (R): CA 55.650 55.650 55.946 -0.296 RESID 211 (R): CB 30.351 30.351 30.267 0.084 RESID 212 (R): N 121.966 121.966 120.279 1.687 RESID 212 (R): HA 4.139 4.139 4.296 -0.157 RESID 212 (R): C 176.569 176.569 176.874 -0.305 RESID 212 (R): CA 56.022 56.022 58.335 -2.313 RESID 212 (R): CB 30.309 30.309 29.537 0.772 RESID 213 (G): N 109.756 109.756 108.774 0.982 RESID 213 (G): C 173.529 173.529 173.217 0.312 RESID 213 (G): CA 44.745 44.745 43.787 0.958 RESID 214 (F): N 119.740 119.740 121.218 -1.478 RESID 214 (F): HA 4.433 4.433 4.884 -0.451 RESID 214 (F): CA 57.261 57.261 56.467 0.794 RESID 214 (F): CB 39.163 39.163 39.605 -0.442 RESID 216 (H): C 173.710 173.710 173.420 0.290 RESID 216 (H): CA 55.699 55.699 55.986 -0.287 RESID 216 (H): CB 30.267 30.267 32.238 -1.971 RESID 217 (N): N 125.295 125.295 125.621 -0.326 RESID 217 (N): HA 4.392 4.392 4.814 -0.422 RESID 217 (N): C 176.190 176.190 174.578 1.612 RESID 217 (N): CA 54.567 54.567 53.189 1.378 RESID 217 (N): CB 40.400 40.400 39.325 1.075 RESID 218 (S): N 115.420 115.420 116.147 -0.727 RESID 218 (S): HA 4.155 4.155 4.327 -0.172 RESID 218 (S): CA 58.189 58.189 59.339 -1.150 RESID 218 (S): CB 63.538 63.538 63.714 -0.176 N HA C CA CB H RESID 3 (F): 0.768 0.018 -0.446 -0.997 -0.286 ----- RESID 4 (K): -1.791 -0.372 0.188 -0.606 -1.631 ----- RESID 5 (A): 0.380 -0.073 0.637 -0.515 -0.372 ----- RESID 6 (I): 0.787 -0.267 1.218 0.125 0.122 ----- RESID 7 (A): 2.041 -0.203 -0.390 -0.771 -2.222 ----- RESID 8 (Q): -0.856 0.332 0.271 -0.378 -1.148 ----- RESID 9 (Q): 5.080 -0.226 1.647 1.080 -0.485 ----- RESID 10 (T): 2.727 -0.814 0.050 1.840 -2.417 ----- RESID 11 (A): -0.126 0.035 1.352 -0.478 -0.364 ----- RESID 12 (Q): 0.675 -0.099 1.716 0.158 -0.548 ----- RESID 13 (E): 1.838 -0.275 0.374 0.620 -1.523 ----- RESID 14 (V): -0.622 -0.752 0.022 1.707 -0.900 ----- RESID 15 (L): 0.928 -0.352 0.962 0.448 -0.812 ----- RESID 16 (G): 0.380 ----- 2.358 0.446 ----- ----- RESID 17 (Y): 5.030 0.185 0.901 -1.460 -4.052 ----- RESID 18 (N): -3.000 -0.532 -0.178 0.648 0.868 ----- RESID 19 (R): 0.500 -0.450 0.040 0.933 -0.175 ----- RESID 20 (D): -2.122 -0.036 2.475 -0.493 -2.067 ----- RESID 21 (T): -0.415 1.196 1.995 0.789 -0.371 ----- RESID 22 (S): -1.425 0.612 -0.337 -0.488 1.053 ----- RESID 23 (G): -0.087 ----- 0.547 -0.019 ----- ----- RESID 24 (W): 2.093 -1.294 1.745 3.479 -1.465 ----- RESID 25 (K): 6.577 0.026 2.207 -1.560 -2.807 ----- RESID 26 (V): 4.323 -0.066 1.621 1.242 -1.035 ----- RESID 27 (V): -3.607 0.340 0.438 -1.361 0.485 ----- RESID 28 (K): 2.518 -0.160 -0.839 0.771 -0.155 ----- RESID 29 (T): 5.937 0.550 0.944 0.243 -0.595 ----- RESID 30 (S): 0.537 0.033 0.256 -1.212 0.881 ----- RESID 31 (K): 3.752 0.370 ----- 0.141 -2.497 ----- RESID 32 (K): ----- -0.170 0.868 -0.288 -2.198 ----- RESID 33 (I): 8.527 -0.177 -0.240 0.238 -2.096 ----- RESID 34 (T): 2.967 0.336 0.005 -0.078 0.406 ----- RESID 35 (V): -2.745 0.312 0.099 -0.545 0.745 ----- RESID 36 (S): -0.284 0.854 -1.622 1.152 2.752 ----- RESID 37 (S): -4.854 0.924 -0.742 0.058 3.765 ----- RESID 38 (K): -7.887 -0.414 -1.037 -0.144 -1.601 ----- RESID 39 (A): -7.050 -0.002 1.239 -0.204 -1.315 ----- RESID 40 (S): -5.294 -0.488 0.336 0.369 -1.361 ----- RESID 41 (R): -0.274 -0.025 -0.372 -0.153 0.163 ----- RESID 42 (K): -0.449 -0.030 -1.817 -3.380 0.117 ----- RESID 43 (F): -1.182 0.091 -1.079 -4.660 -2.042 ----- RESID 44 (H): -3.238 -0.110 -0.098 -1.759 -3.057 ----- RESID 45 (G): 1.427 ----- -1.079 -1.057 ----- ----- RESID 46 (N): -3.802 0.266 -1.825 -1.233 1.168 ----- RESID 47 (L): -2.619 -0.054 -0.472 -0.582 -0.974 ----- RESID 48 (Y): -1.616 0.212 -0.120 0.902 1.743 ----- RESID 49 (R): -4.200 -0.069 0.523 -1.712 0.999 ----- RESID 50 (V): 2.724 0.597 -0.270 -0.902 -0.642 ----- RESID 51 (E): -4.994 0.335 0.130 -1.041 0.957 ----- RESID 52 (G): -4.139 ----- -2.373 -0.275 ----- ----- RESID 53 (I): -3.729 0.308 -0.005 -3.097 -1.108 ----- RESID 54 (I): -1.651 -0.083 ----- -3.594 -0.137 ----- RESID 55 (P): ----- ----- -1.820 -0.932 -2.516 ----- RESID 56 (E): 6.712 -0.020 -0.487 -1.088 2.842 ----- RESID 57 (S): 5.595 -0.779 ----- -0.303 -0.550 ----- RESID 58 (P): ----- ----- 2.120 0.435 -0.880 ----- RESID 59 (A): -0.333 0.385 -0.064 0.232 -0.421 ----- RESID 60 (K): 0.268 -0.175 0.367 -0.284 -0.559 ----- RESID 61 (L): 0.321 0.075 -1.187 -1.615 -0.715 ----- RESID 62 (S): 0.750 -0.120 -0.605 1.190 1.019 ----- RESID 63 (D): 0.430 -0.226 0.445 1.900 -0.062 ----- RESID 64 (F): 3.672 -0.645 0.705 1.867 -0.357 ----- RESID 65 (L): -0.411 -0.083 0.099 2.176 1.766 ----- RESID 66 (Y): -1.488 0.356 0.201 -1.784 2.405 ----- RESID 67 (Q): 1.806 -0.061 2.667 -0.608 -1.972 ----- RESID 68 (T): -3.591 0.211 3.196 1.173 0.695 ----- RESID 69 (G): 0.572 ----- 0.393 1.299 ----- ----- RESID 70 (D): 0.337 0.256 0.351 -1.004 0.789 ----- RESID 71 (R): 2.969 1.913 -0.288 -0.772 0.707 ----- RESID 72 (I): -2.693 -0.335 0.754 -0.010 -0.264 ----- RESID 73 (T): -1.085 -0.550 -1.454 0.303 -1.762 ----- RESID 74 (W): -4.148 -0.114 0.675 -1.807 1.009 ----- RESID 75 (D): 1.986 -0.647 -1.472 -3.040 -5.412 ----- RESID 76 (K): 2.195 -0.424 -0.208 -1.092 -2.796 ----- RESID 77 (S): 0.410 -0.484 0.291 1.606 -1.450 ----- RESID 78 (L): -1.470 0.153 -0.319 -1.064 0.455 ----- RESID 79 (Q): -2.585 -0.321 0.127 0.361 -0.889 ----- RESID 80 (V): 0.717 -0.225 -0.593 -0.090 3.893 ----- RESID 81 (Y): -0.046 0.149 -1.495 1.115 -1.584 ----- RESID 82 (N): -3.669 0.092 0.301 -2.147 -0.560 ----- RESID 83 (M): -0.216 0.166 -1.748 -1.030 -0.814 ----- RESID 84 (V): -4.518 0.424 -0.732 -3.013 -0.265 ----- RESID 85 (H): -0.208 -0.222 -1.285 1.696 1.488 ----- RESID 86 (R): 3.653 0.017 -2.000 0.362 -0.513 ----- RESID 87 (I): 6.446 -0.052 -0.583 0.523 0.647 ----- RESID 88 (D): -1.998 -0.124 ----- 0.828 -3.217 ----- RESID 89 (S): ----- -0.123 1.053 1.295 0.236 ----- RESID 90 (D): 2.692 0.065 1.222 0.883 0.285 ----- RESID 91 (T): -2.012 1.150 1.845 0.046 -1.328 ----- RESID 92 (F): -1.201 0.068 -3.424 0.258 -2.519 ----- RESID 93 (I): 0.164 0.057 -0.485 -2.096 -4.675 ----- RESID 94 (C): 4.381 0.190 -1.744 -0.397 3.657 ----- RESID 95 (H): 0.562 0.318 -0.908 -1.893 6.158 ----- RESID 96 (T): 0.054 0.192 0.430 0.121 0.809 ----- RESID 97 (I): -6.349 0.579 1.520 0.258 4.274 ----- RESID 98 (T): -4.585 -0.103 0.293 1.097 -0.145 ----- RESID 99 (Q): -8.399 -0.045 0.247 -0.481 -1.310 ----- RESID 100 (S): 0.223 -0.340 0.577 0.548 1.590 ----- RESID 101 (F): -8.649 0.243 0.276 -1.639 0.500 ----- RESID 102 (A): -7.544 0.157 0.793 0.660 0.230 ----- RESID 103 (V): 1.543 -0.644 -0.979 -1.043 -0.501 ----- RESID 104 (G): 0.529 ----- -1.262 -1.045 ----- ----- RESID 105 (S): 0.679 -0.498 0.489 0.352 -2.775 ----- RESID 106 (I): -1.271 -0.163 0.923 0.209 -1.989 ----- RESID 107 (S): 0.227 -0.310 ----- 2.257 -1.747 ----- RESID 108 (P): ----- 0.029 -5.540 0.291 -0.595 ----- RESID 109 (R): 2.878 -0.843 1.817 -2.483 0.957 ----- RESID 110 (D): -9.648 0.300 -2.422 -2.011 2.419 ----- RESID 111 (F): -11.450 -0.033 0.354 0.655 2.091 ----- RESID 112 (I): 1.761 0.210 -0.507 -2.377 -1.006 ----- RESID 113 (D): -0.813 0.052 -2.425 -1.579 1.959 ----- RESID 114 (L): -4.643 -0.112 -0.655 -1.645 0.939 ----- RESID 115 (V): 4.090 -0.702 -0.111 1.962 -2.420 ----- RESID 116 (Y): -3.416 0.618 -0.700 -1.730 2.267 ----- RESID 117 (I): -4.582 0.342 ----- -4.003 3.187 ----- RESID 118 (K): ----- -0.872 -1.166 -0.740 0.753 ----- RESID 119 (R): -2.809 0.086 0.067 0.347 -0.056 ----- RESID 120 (Y): -4.165 0.171 0.263 -0.832 2.164 ----- RESID 121 (E): -7.587 0.127 -0.701 -0.762 1.067 ----- RESID 122 (G): -2.385 ----- 1.397 0.152 ----- ----- RESID 123 (N): -4.362 -0.507 -1.845 0.533 -4.066 ----- RESID 124 (M): -3.689 0.082 0.108 -2.035 -3.392 ----- RESID 125 (N): 0.648 0.211 -0.262 -0.732 3.896 ----- RESID 126 (I): -1.506 -0.046 1.895 1.389 -0.693 ----- RESID 127 (I): 6.895 -0.141 -0.386 0.448 0.668 ----- RESID 128 (S): -1.348 0.410 -1.652 -0.843 2.599 ----- RESID 129 (S): -8.721 0.110 -0.831 -1.358 0.386 ----- RESID 130 (K): -4.747 -0.991 -0.398 0.077 -1.417 ----- RESID 131 (S): 1.991 -0.142 -2.314 0.656 1.573 ----- RESID 132 (V): -7.968 0.168 -1.169 -1.849 2.485 ----- RESID 133 (D): -0.395 -0.302 -0.200 0.526 0.389 ----- RESID 134 (F): 5.254 0.030 ----- 0.164 2.998 ----- RESID 135 (P): ----- -0.186 -0.212 1.468 -0.079 ----- RESID 136 (E): -3.980 -0.250 0.231 1.185 -0.469 ----- RESID 137 (Y): -0.758 0.052 ----- 0.091 -0.693 ----- RESID 139 (P): ----- -0.449 -0.055 1.061 -2.126 ----- RESID 140 (S): 7.446 0.020 -0.470 -1.428 0.941 ----- RESID 141 (S): -2.961 -0.467 0.124 -1.220 -0.310 ----- RESID 142 (N): 0.855 -0.449 -0.148 0.301 -0.387 ----- RESID 143 (Y): -3.593 -0.493 0.591 -2.353 1.381 ----- RESID 144 (I): -0.327 -0.551 -0.903 1.105 -1.745 ----- RESID 145 (R): -1.795 0.569 -0.414 -4.119 -3.237 ----- RESID 146 (G): 3.415 ----- -3.639 -1.383 ----- ----- RESID 147 (Y): -2.743 -0.304 -1.694 4.341 6.392 ----- RESID 148 (N): 5.030 0.036 0.503 1.102 -0.549 ----- RESID 149 (H): 2.645 -0.041 ----- -0.891 -1.909 ----- RESID 150 (P): ----- -0.318 -1.907 0.930 -0.008 ----- RESID 151 (C): 3.225 0.296 -2.098 -1.484 -0.190 ----- RESID 152 (G): -3.637 ----- -0.564 0.355 ----- ----- RESID 153 (F): -3.201 0.601 0.052 -1.931 1.040 ----- RESID 154 (V): 1.718 -0.015 1.492 0.281 -1.014 ----- RESID 155 (C): -3.026 0.262 -1.283 -1.910 1.375 ----- RESID 156 (S): -4.223 -0.107 ----- 0.587 -0.608 ----- RESID 157 (P): ----- 0.547 0.697 -1.159 -0.157 ----- RESID 158 (M): 0.093 -0.332 -1.103 -0.389 -2.309 ----- RESID 159 (E): 7.433 -0.376 1.173 1.081 -0.571 ----- RESID 160 (E): -2.724 -0.616 -0.281 2.017 1.036 ----- RESID 161 (N): -7.134 -0.021 ----- -6.242 1.768 ----- RESID 162 (P): ----- -0.678 -1.523 -1.360 0.102 ----- RESID 163 (A): 0.382 -0.085 0.160 -0.198 -2.542 ----- RESID 164 (Y): 0.395 0.229 1.592 -3.931 -1.419 ----- RESID 165 (S): -4.885 0.276 0.359 1.336 0.931 ----- RESID 166 (K): -0.921 -0.072 -0.344 1.275 0.392 ----- RESID 167 (L): -1.142 0.811 -0.102 -1.348 1.405 ----- RESID 168 (V): -1.433 -0.133 1.086 0.795 -0.910 ----- RESID 169 (M): 0.366 0.587 0.320 -1.120 -0.721 ----- RESID 170 (F): 4.488 0.027 0.972 0.638 -1.040 ----- RESID 171 (V): 8.107 -0.484 -1.105 0.531 0.841 ----- RESID 172 (Q): 8.713 -1.572 -2.159 0.281 0.661 ----- RESID 173 (T): 3.247 -0.724 -3.430 -1.712 2.645 ----- RESID 174 (E): 0.181 0.371 -0.919 -2.276 -0.090 ----- RESID 175 (M): 8.073 2.369 0.322 0.973 1.086 ----- RESID 176 (R): -8.797 -0.010 -1.674 -1.281 -2.849 ----- RESID 177 (G): 3.661 ----- ----- 1.039 ----- ----- RESID 178 (K): ----- 0.360 0.197 -0.883 0.945 ----- RESID 179 (L): 1.183 -0.707 -1.129 0.365 0.306 ----- RESID 180 (S): 6.330 -0.065 ----- -0.391 -0.479 ----- RESID 182 (S): ----- -0.196 1.169 -0.126 0.312 ----- RESID 183 (I): 2.428 -0.205 1.603 0.818 -1.358 ----- RESID 184 (I): 0.776 -0.064 -0.333 -1.677 -0.220 ----- RESID 185 (E): -0.284 -0.244 0.434 -0.061 0.008 ----- RESID 186 (K): -3.105 -0.193 -0.321 -0.531 -0.565 ----- RESID 187 (T): -3.934 -0.127 -1.782 -2.788 0.932 ----- RESID 188 (M): 1.278 -0.251 ----- -1.370 -0.787 ----- RESID 189 (P): ----- 0.258 -0.662 2.032 -0.475 ----- RESID 190 (S): -2.016 -0.473 0.158 1.831 -1.444 ----- RESID 191 (N): 1.113 0.142 0.888 -0.007 -1.437 ----- RESID 192 (L): 2.957 -0.036 -0.801 -0.474 -2.315 ----- RESID 193 (V): 3.231 -0.288 -0.044 0.790 -0.075 ----- RESID 194 (N): -3.291 -0.269 -0.752 -1.246 -1.570 ----- RESID 195 (F): -1.320 -0.062 -0.986 -0.009 -1.475 ----- RESID 196 (I): -1.598 -0.400 0.655 -2.059 -3.662 ----- RESID 197 (L): -2.856 -0.124 1.008 -0.418 -1.508 ----- RESID 198 (N): 1.813 -0.023 0.328 -1.402 -0.848 ----- RESID 199 (A): 3.076 -1.114 -0.794 -0.191 -2.927 ----- RESID 200 (K): -1.351 -0.547 -0.357 0.740 0.019 ----- RESID 201 (D): -1.255 -0.293 0.658 -0.350 -0.857 ----- RESID 202 (G): 1.041 ----- 0.253 0.692 ----- ----- RESID 203 (I): 1.312 -0.581 -0.621 0.264 -1.364 ----- RESID 204 (K): 2.763 -0.226 -1.037 -1.331 -0.705 ----- RESID 205 (A): -3.056 -0.037 -2.067 -2.456 0.199 ----- RESID 206 (H): 1.917 -0.062 -1.354 -2.187 0.130 ----- RESID 207 (R): 6.824 -0.232 -1.057 -1.525 -1.206 ----- RESID 208 (T): 1.107 -0.375 ----- 0.912 -0.653 ----- RESID 209 (P): ----- ----- 1.341 -0.492 1.596 ----- RESID 210 (S): 0.755 -0.270 0.392 0.652 0.381 ----- RESID 211 (R): 3.319 -0.144 -1.506 -0.296 0.084 ----- RESID 212 (R): 1.687 -0.157 -0.305 -2.313 0.772 ----- RESID 213 (G): 0.982 ----- 0.312 0.958 ----- ----- RESID 214 (F): -1.478 -0.451 ----- 0.794 -0.442 ----- RESID 216 (H): ----- ----- 0.290 -0.287 -1.971 ----- RESID 217 (N): -0.326 -0.422 1.612 1.378 1.075 ----- RESID 218 (S): -0.727 -0.172 ----- -1.150 -0.176 ----- DATA CS_STAT_INFO N RMS: 3.723 ppm Count: 198 Average Difference: 0.290 +/- 3.721 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 207 Average Difference: 0.060 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 197 Average Difference: 0.155 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.488 ppm Count: 214 Average Difference: 0.342 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 1.776 ppm Count: 202 Average Difference: 0.224 +/- 1.766 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 122.702 -0.369 RESID 2 (D): HA 4.146 4.146 4.703 -0.557 RESID 2 (D): C 176.296 176.296 177.453 -1.157 RESID 2 (D): CA 52.151 52.151 54.624 -2.473 RESID 2 (D): CB 39.756 39.756 41.124 -1.368 RESID 3 (F): N 120.769 120.769 119.870 0.899 RESID 3 (F): HA 4.317 4.317 4.296 0.021 RESID 3 (F): C 177.588 177.588 177.748 -0.160 RESID 3 (F): CA 60.179 60.179 60.753 -0.574 RESID 3 (F): CB 38.549 38.549 39.053 -0.504 RESID 4 (K): N 118.096 118.096 119.429 -1.333 RESID 4 (K): HA 3.788 3.788 3.930 -0.142 RESID 4 (K): C 178.538 178.538 178.292 0.246 RESID 4 (K): CA 59.115 59.115 59.368 -0.253 RESID 4 (K): CB 30.555 30.555 32.083 -1.528 RESID 5 (A): N 121.928 121.928 121.966 -0.038 RESID 5 (A): HA 4.018 4.018 4.046 -0.028 RESID 5 (A): C 180.822 180.822 180.101 0.721 RESID 5 (A): CA 54.422 54.422 54.931 -0.509 RESID 5 (A): CB 17.757 17.757 18.128 -0.371 RESID 6 (I): N 119.096 119.096 117.943 1.153 RESID 6 (I): HA 3.618 3.618 3.770 -0.152 RESID 6 (I): C 179.333 179.333 177.849 1.484 RESID 6 (I): CA 64.694 64.694 64.561 0.133 RESID 6 (I): CB 37.945 37.945 37.895 0.050 RESID 7 (A): N 125.217 125.217 123.066 2.151 RESID 7 (A): HA 3.703 3.703 4.015 -0.312 RESID 7 (A): C 179.191 179.191 179.386 -0.195 RESID 7 (A): CA 54.860 54.860 55.255 -0.395 RESID 7 (A): CB 15.957 15.957 18.421 -2.464 RESID 8 (Q): N 115.811 115.811 116.865 -1.054 RESID 8 (Q): HA 3.837 3.837 3.575 0.262 RESID 8 (Q): C 178.863 178.863 178.601 0.262 RESID 8 (Q): CA 58.629 58.629 58.959 -0.329 RESID 8 (Q): CB 27.625 27.625 28.346 -0.721 RESID 9 (Q): N 119.722 119.722 116.986 2.736 RESID 9 (Q): HA 3.991 3.991 4.199 -0.208 RESID 9 (Q): C 179.015 179.015 177.662 1.353 RESID 9 (Q): CA 58.499 58.499 57.941 0.558 RESID 9 (Q): CB 27.823 27.823 28.532 -0.709 RESID 10 (T): N 117.989 117.989 115.213 2.776 RESID 10 (T): HA 3.624 3.624 4.331 -0.707 RESID 10 (T): C 175.424 175.424 175.887 -0.463 RESID 10 (T): CA 66.689 66.689 65.619 1.070 RESID 10 (T): CB 67.309 67.309 69.285 -1.976 RESID 11 (A): N 124.197 124.197 124.176 0.021 RESID 11 (A): HA 3.954 3.954 3.953 0.001 RESID 11 (A): C 180.261 180.261 179.303 0.958 RESID 11 (A): CA 55.441 55.441 55.776 -0.335 RESID 11 (A): CB 17.787 17.787 18.305 -0.518 RESID 12 (Q): N 116.534 116.534 114.799 1.735 RESID 12 (Q): HA 3.894 3.894 4.153 -0.259 RESID 12 (Q): C 178.687 178.687 176.847 1.840 RESID 12 (Q): CA 58.094 58.094 57.364 0.730 RESID 12 (Q): CB 27.890 27.890 28.706 -0.816 RESID 13 (E): N 121.695 121.695 120.582 1.113 RESID 13 (E): HA 3.652 3.652 4.220 -0.568 RESID 13 (E): C 178.191 178.191 178.743 -0.552 RESID 13 (E): CA 58.995 58.995 58.700 0.295 RESID 13 (E): CB 28.219 28.219 30.019 -1.800 RESID 14 (V): N 119.210 119.210 120.873 -1.663 RESID 14 (V): HA 2.817 2.817 3.596 -0.779 RESID 14 (V): C 177.157 177.157 177.954 -0.797 RESID 14 (V): CA 65.978 65.978 65.575 0.403 RESID 14 (V): CB 30.934 30.934 32.052 -1.118 RESID 15 (L): N 121.125 121.125 120.705 0.420 RESID 15 (L): HA 3.663 3.663 4.168 -0.505 RESID 15 (L): C 179.097 179.097 177.743 1.354 RESID 15 (L): CA 57.935 57.935 56.560 1.375 RESID 15 (L): CB 40.898 40.898 41.910 -1.012 RESID 16 (G): N 104.873 104.873 106.515 -1.642 RESID 16 (G): C 177.490 177.490 175.753 1.737 RESID 16 (G): CA 46.669 46.669 47.294 -0.625 RESID 17 (Y): N 122.752 122.752 118.210 4.542 RESID 17 (Y): HA 4.587 4.587 4.457 0.130 RESID 17 (Y): C 178.789 178.789 176.783 2.006 RESID 17 (Y): CA 56.815 56.815 59.625 -2.810 RESID 17 (Y): CB 34.182 34.182 38.231 -4.049 RESID 18 (N): N 115.698 115.698 117.805 -2.107 RESID 18 (N): HA 4.481 4.481 5.060 -0.579 RESID 18 (N): C 175.851 175.851 177.049 -1.198 RESID 18 (N): CA 55.948 55.948 55.507 0.441 RESID 18 (N): CB 39.822 39.822 39.021 0.801 RESID 19 (R): N 114.982 114.982 118.587 -3.605 RESID 19 (R): HA 4.146 4.146 4.434 -0.288 RESID 19 (R): C 175.244 175.244 175.928 -0.684 RESID 19 (R): CA 55.981 55.981 57.187 -1.206 RESID 19 (R): CB 30.491 30.491 31.241 -0.750 RESID 20 (D): N 120.303 120.303 119.529 0.774 RESID 20 (D): HA 4.684 4.684 4.813 -0.129 RESID 20 (D): C 176.870 176.870 174.516 2.354 RESID 20 (D): CA 52.969 52.969 53.018 -0.049 RESID 20 (D): CB 39.905 39.905 42.849 -2.944 RESID 21 (T): N 116.502 116.502 110.337 6.165 RESID 21 (T): HA 4.667 4.667 4.180 0.487 RESID 21 (T): C 175.068 175.068 172.928 2.140 RESID 21 (T): CA 61.135 61.135 60.365 0.770 RESID 21 (T): CB 68.622 68.622 70.555 -1.933 RESID 22 (S): N 119.005 119.005 114.590 4.415 RESID 22 (S): HA 4.865 4.865 4.352 0.513 RESID 22 (S): C 173.891 173.891 172.974 0.917 RESID 22 (S): CA 57.432 57.432 57.793 -0.361 RESID 22 (S): CB 65.304 65.304 63.898 1.407 RESID 23 (G): N 109.247 109.247 111.413 -2.166 RESID 23 (G): C 174.150 174.150 173.659 0.491 RESID 23 (G): CA 45.737 45.737 44.972 0.765 RESID 24 (W): N 120.504 120.504 123.817 -3.313 RESID 24 (W): HA 4.270 4.270 5.165 -0.895 RESID 24 (W): C 176.024 176.024 174.914 1.110 RESID 24 (W): CA 56.522 56.522 52.910 3.612 RESID 24 (W): CB 29.949 29.949 30.867 -0.918 RESID 25 (K): N 124.399 124.399 119.106 5.293 RESID 25 (K): HA 4.502 4.502 4.539 -0.037 RESID 25 (K): C 176.084 176.084 174.711 1.373 RESID 25 (K): CA 54.223 54.223 55.942 -1.719 RESID 25 (K): CB 33.853 33.853 35.100 -1.247 RESID 26 (V): N 126.821 126.821 124.184 2.637 RESID 26 (V): HA 3.973 3.973 4.293 -0.320 RESID 26 (V): C 176.604 176.604 175.642 0.962 RESID 26 (V): CA 64.412 64.412 63.315 1.097 RESID 26 (V): CB 31.115 31.115 31.185 -0.070 RESID 27 (V): N 124.356 124.356 125.885 -1.529 RESID 27 (V): HA 4.462 4.462 4.095 0.367 RESID 27 (V): C 175.963 175.963 174.943 1.020 RESID 27 (V): CA 61.863 61.863 62.459 -0.596 RESID 27 (V): CB 33.011 33.011 33.097 -0.086 RESID 28 (K): N 120.454 120.454 119.857 0.597 RESID 28 (K): HA 4.407 4.407 4.508 -0.101 RESID 28 (K): C 173.212 173.212 174.236 -1.024 RESID 28 (K): CA 56.598 56.598 55.610 0.988 RESID 28 (K): CB 35.983 35.983 35.045 0.938 RESID 29 (T): N 120.504 120.504 117.756 2.748 RESID 29 (T): HA 5.244 5.244 4.795 0.449 RESID 29 (T): C 174.018 174.018 173.289 0.729 RESID 29 (T): CA 59.868 59.868 61.301 -1.433 RESID 29 (T): CB 70.256 70.256 69.741 0.515 RESID 30 (S): N 120.172 120.172 122.380 -2.208 RESID 30 (S): HA 4.659 4.659 4.530 0.129 RESID 30 (S): C 173.559 173.559 173.690 -0.131 RESID 30 (S): CA 57.151 57.151 58.020 -0.869 RESID 30 (S): CB 64.401 64.401 64.722 -0.320 RESID 31 (K): N 124.389 124.389 122.524 1.865 RESID 31 (K): HA 4.402 4.402 4.056 0.346 RESID 31 (K): CA 57.077 57.077 56.745 0.332 RESID 31 (K): CB 29.046 29.046 32.022 -2.975 RESID 32 (K): HA 3.746 3.746 3.969 -0.223 RESID 32 (K): C 175.741 175.741 173.797 1.944 RESID 32 (K): CA 57.253 57.253 57.701 -0.448 RESID 32 (K): CB 29.089 29.089 31.263 -2.174 RESID 33 (I): N 124.429 124.429 108.912 15.517 RESID 33 (I): HA 4.664 4.664 5.052 -0.388 RESID 33 (I): C 175.558 175.558 174.383 1.175 RESID 33 (I): CA 59.961 59.961 59.014 0.947 RESID 33 (I): CB 38.530 38.530 42.309 -3.779 RESID 34 (T): N 120.542 120.542 117.238 3.304 RESID 34 (T): HA 4.946 4.946 4.680 0.266 RESID 34 (T): C 173.716 173.716 173.390 0.326 RESID 34 (T): CA 61.772 61.772 62.119 -0.347 RESID 34 (T): CB 70.808 70.808 70.364 0.444 RESID 35 (V): N 127.355 127.355 129.099 -1.744 RESID 35 (V): HA 4.914 4.914 4.630 0.284 RESID 35 (V): C 174.900 174.900 175.048 -0.148 RESID 35 (V): CA 60.669 60.669 60.376 0.293 RESID 35 (V): CB 33.014 33.014 31.368 1.646 RESID 36 (S): N 123.669 123.669 123.470 0.199 RESID 36 (S): HA 5.852 5.852 4.820 1.032 RESID 36 (S): C 172.609 172.609 174.290 -1.681 RESID 36 (S): CA 56.620 56.620 56.197 0.423 RESID 36 (S): CB 66.104 66.104 63.562 2.542 RESID 37 (S): N 115.683 115.683 119.375 -3.692 RESID 37 (S): HA 5.822 5.822 5.177 0.645 RESID 37 (S): C 173.183 173.183 173.762 -0.579 RESID 37 (S): CA 56.845 56.845 57.405 -0.560 RESID 37 (S): CB 67.888 67.888 64.555 3.333 RESID 38 (K): N 117.976 117.976 126.696 -8.720 RESID 38 (K): HA 4.290 4.290 4.525 -0.235 RESID 38 (K): C 173.875 173.875 174.330 -0.455 RESID 38 (K): CA 54.917 54.917 56.782 -1.865 RESID 38 (K): CB 34.697 34.697 33.929 0.768 RESID 39 (A): N 122.788 122.788 127.355 -4.567 RESID 39 (A): HA 4.139 4.139 4.367 -0.228 RESID 39 (A): C 178.207 178.207 176.020 2.187 RESID 39 (A): CA 52.492 52.492 52.968 -0.476 RESID 39 (A): CB 17.512 17.512 19.219 -1.707 RESID 40 (S): N 115.317 115.317 115.747 -0.430 RESID 40 (S): HA 3.991 3.991 3.932 0.059 RESID 40 (S): C 175.788 175.788 176.305 -0.517 RESID 40 (S): CA 57.766 57.766 59.877 -2.111 RESID 40 (S): CB 62.928 62.928 62.700 0.228 RESID 41 (R): N 124.352 124.352 120.077 4.275 RESID 41 (R): HA 4.332 4.332 3.964 0.368 RESID 41 (R): C 176.820 176.820 176.663 0.157 RESID 41 (R): CA 55.609 55.609 58.612 -3.003 RESID 41 (R): CB 29.732 29.732 28.927 0.805 RESID 42 (K): N 117.484 117.484 118.234 -0.750 RESID 42 (K): HA 4.138 4.138 4.186 -0.048 RESID 42 (K): C 174.695 174.695 177.213 -2.518 RESID 42 (K): CA 54.752 54.752 58.784 -4.032 RESID 42 (K): CB 32.317 32.317 32.922 -0.605 RESID 43 (F): N 115.567 115.567 114.557 1.010 RESID 43 (F): HA 4.480 4.480 4.482 -0.002 RESID 43 (F): C 172.238 172.238 173.920 -1.682 RESID 43 (F): CA 54.147 54.147 59.048 -4.901 RESID 43 (F): CB 38.506 38.506 40.305 -1.799 RESID 44 (H): N 118.366 118.366 122.979 -4.613 RESID 44 (H): HA 4.657 4.657 4.906 -0.249 RESID 44 (H): C 173.209 173.209 173.431 -0.222 RESID 44 (H): CA 54.180 54.180 54.955 -0.774 RESID 44 (H): CB 27.387 27.387 29.832 -2.445 RESID 45 (G): N 113.131 113.131 111.012 2.119 RESID 45 (G): C 170.998 170.998 171.623 -0.625 RESID 45 (G): CA 44.204 44.204 44.744 -0.540 RESID 46 (N): N 117.871 117.871 116.127 1.744 RESID 46 (N): HA 4.936 4.936 4.812 0.124 RESID 46 (N): C 172.941 172.941 173.540 -0.599 RESID 46 (N): CA 52.825 52.825 52.673 0.152 RESID 46 (N): CB 40.700 40.700 42.180 -1.480 RESID 47 (L): N 122.499 122.499 123.112 -0.613 RESID 47 (L): HA 4.798 4.798 4.554 0.244 RESID 47 (L): C 174.649 174.649 175.203 -0.554 RESID 47 (L): CA 53.634 53.634 54.253 -0.619 RESID 47 (L): CB 42.959 42.959 43.545 -0.586 RESID 48 (Y): N 123.099 123.099 125.369 -2.270 RESID 48 (Y): HA 5.307 5.307 4.964 0.343 RESID 48 (Y): C 174.407 174.407 174.733 -0.326 RESID 48 (Y): CA 57.407 57.407 56.619 0.788 RESID 48 (Y): CB 42.205 42.205 39.634 2.571 RESID 49 (R): N 121.786 121.786 126.402 -4.616 RESID 49 (R): HA 4.892 4.892 4.827 0.065 RESID 49 (R): C 174.594 174.594 175.251 -0.657 RESID 49 (R): CA 53.395 53.395 54.490 -1.095 RESID 49 (R): CB 33.130 33.130 31.249 1.881 RESID 50 (V): N 129.112 129.112 125.413 3.699 RESID 50 (V): HA 5.176 5.176 4.188 0.988 RESID 50 (V): C 173.153 173.153 174.831 -1.678 RESID 50 (V): CA 59.039 59.039 61.089 -2.050 RESID 50 (V): CB 33.643 33.643 31.809 1.834 RESID 51 (E): N 125.509 125.509 126.035 -0.526 RESID 51 (E): HA 5.616 5.616 5.151 0.465 RESID 51 (E): C 174.947 174.947 175.073 -0.126 RESID 51 (E): CA 53.530 53.530 55.354 -1.824 RESID 51 (E): CB 34.069 34.069 32.829 1.240 RESID 52 (G): N 108.717 108.717 111.878 -3.161 RESID 52 (G): C 170.020 170.020 172.179 -2.159 RESID 52 (G): CA 44.267 44.267 44.529 -0.262 RESID 53 (I): N 119.599 119.599 122.966 -3.367 RESID 53 (I): HA 4.916 4.916 4.854 0.062 RESID 53 (I): C 176.261 176.261 175.522 0.739 RESID 53 (I): CA 58.666 58.666 61.121 -2.455 RESID 53 (I): CB 38.514 38.514 38.979 -0.465 RESID 54 (I): N 126.831 126.831 128.716 -1.885 RESID 54 (I): HA 4.562 4.562 4.468 0.094 RESID 54 (I): CA 54.774 54.774 58.275 -3.501 RESID 54 (I): CB 39.352 39.352 38.928 0.424 RESID 55 (P): C 173.631 173.631 175.448 -1.817 RESID 55 (P): CA 62.024 62.024 62.831 -0.807 RESID 55 (P): CB 26.734 26.734 29.811 -3.077 RESID 56 (E): N 122.765 122.765 119.155 3.610 RESID 56 (E): HA 4.528 4.528 4.613 -0.085 RESID 56 (E): C 174.166 174.166 175.076 -0.910 RESID 56 (E): CA 53.885 53.885 53.770 0.115 RESID 56 (E): CB 33.707 33.707 32.990 0.717 RESID 57 (S): N 119.748 119.748 116.442 3.306 RESID 57 (S): HA 4.144 4.144 4.985 -0.841 RESID 57 (S): CA 56.583 56.583 56.647 -0.064 RESID 57 (S): CB 62.633 62.633 62.868 -0.235 RESID 58 (P): C 179.614 179.614 177.766 1.848 RESID 58 (P): CA 65.360 65.360 65.193 0.167 RESID 58 (P): CB 30.461 30.461 31.430 -0.969 RESID 59 (A): N 120.864 120.864 120.585 0.279 RESID 59 (A): HA 4.519 4.519 4.153 0.366 RESID 59 (A): C 179.421 179.421 179.783 -0.362 RESID 59 (A): CA 54.970 54.970 54.608 0.361 RESID 59 (A): CB 18.206 18.206 18.623 -0.417 RESID 60 (K): N 119.663 119.663 119.807 -0.144 RESID 60 (K): HA 3.876 3.876 4.160 -0.283 RESID 60 (K): C 179.075 179.075 178.825 0.250 RESID 60 (K): CA 58.527 58.527 58.749 -0.222 RESID 60 (K): CB 31.790 31.790 32.249 -0.459 RESID 61 (L): N 120.274 120.274 119.425 0.849 RESID 61 (L): HA 4.395 4.395 4.405 -0.010 RESID 61 (L): C 177.429 177.429 178.296 -0.867 RESID 61 (L): CA 56.969 56.969 58.382 -1.413 RESID 61 (L): CB 41.168 41.168 41.874 -0.706 RESID 62 (S): N 112.635 112.635 111.633 1.002 RESID 62 (S): HA 3.967 3.967 4.067 -0.100 RESID 62 (S): C 175.145 175.145 175.671 -0.526 RESID 62 (S): CA 61.731 61.731 60.326 1.405 RESID 62 (S): CB 63.288 63.288 62.345 0.943 RESID 63 (D): N 121.374 121.374 121.556 -0.182 RESID 63 (D): HA 4.393 4.393 4.388 0.005 RESID 63 (D): C 177.564 177.564 177.208 0.356 RESID 63 (D): CA 57.802 57.802 56.247 1.555 RESID 63 (D): CB 41.339 41.339 41.136 0.203 RESID 64 (F): N 119.423 119.423 115.327 4.096 RESID 64 (F): HA 3.864 3.864 4.566 -0.702 RESID 64 (F): C 176.624 176.624 176.247 0.377 RESID 64 (F): CA 60.486 60.486 58.784 1.702 RESID 64 (F): CB 39.444 39.444 39.265 0.179 RESID 65 (L): N 115.895 115.895 117.024 -1.129 RESID 65 (L): HA 3.881 3.881 4.173 -0.292 RESID 65 (L): C 177.118 177.118 177.969 -0.851 RESID 65 (L): CA 55.675 55.675 55.087 0.588 RESID 65 (L): CB 42.014 42.014 41.498 0.515 RESID 66 (Y): N 120.553 120.553 120.988 -0.435 RESID 66 (Y): HA 4.283 4.283 3.917 0.366 RESID 66 (Y): C 176.452 176.452 175.874 0.578 RESID 66 (Y): CA 59.331 59.331 60.747 -1.416 RESID 66 (Y): CB 40.722 40.722 38.285 2.437 RESID 67 (Q): N 115.881 115.881 112.284 3.597 RESID 67 (Q): HA 3.934 3.934 3.789 0.145 RESID 67 (Q): C 177.130 177.130 173.458 3.672 RESID 67 (Q): CA 55.503 55.503 56.135 -0.632 RESID 67 (Q): CB 27.959 27.959 29.351 -1.392 RESID 68 (T): N 110.296 110.296 112.157 -1.861 RESID 68 (T): HA 4.292 4.292 4.005 0.287 RESID 68 (T): C 177.759 177.759 174.476 3.283 RESID 68 (T): CA 62.585 62.585 62.026 0.559 RESID 68 (T): CB 68.860 68.860 68.344 0.516 RESID 69 (G): N 109.779 109.779 109.261 0.518 RESID 69 (G): C 174.517 174.517 173.585 0.932 RESID 69 (G): CA 47.352 47.352 45.132 2.220 RESID 70 (D): N 117.895 117.895 118.270 -0.375 RESID 70 (D): HA 4.838 4.838 4.675 0.163 RESID 70 (D): C 176.997 176.997 176.880 0.117 RESID 70 (D): CA 53.570 53.570 54.948 -1.378 RESID 70 (D): CB 41.634 41.634 41.396 0.238 RESID 71 (R): N 122.868 122.868 120.201 2.667 RESID 71 (R): HA 4.875 4.875 3.547 1.328 RESID 71 (R): C 176.407 176.407 177.146 -0.739 RESID 71 (R): CA 57.751 57.751 59.132 -1.381 RESID 71 (R): CB 29.873 29.873 29.334 0.539 RESID 72 (I): N 108.545 108.545 111.286 -2.741 RESID 72 (I): HA 3.631 3.631 3.974 -0.343 RESID 72 (I): C 176.399 176.399 175.900 0.499 RESID 72 (I): CA 61.770 61.770 61.936 -0.166 RESID 72 (I): CB 36.540 36.540 36.822 -0.282 RESID 73 (T): N 114.002 114.002 115.459 -1.457 RESID 73 (T): HA 3.919 3.919 4.157 -0.238 RESID 73 (T): C 174.606 174.606 175.408 -0.802 RESID 73 (T): CA 64.444 64.444 64.990 -0.546 RESID 73 (T): CB 68.375 68.375 69.725 -1.350 RESID 74 (W): N 114.518 114.518 118.466 -3.948 RESID 74 (W): HA 4.808 4.808 4.991 -0.183 RESID 74 (W): C 175.546 175.546 175.397 0.149 RESID 74 (W): CA 54.686 54.686 56.258 -1.572 RESID 74 (W): CB 30.692 30.692 29.774 0.918 RESID 75 (D): N 123.005 123.005 121.558 1.447 RESID 75 (D): HA 4.153 4.153 4.574 -0.421 RESID 75 (D): C 175.117 175.117 176.575 -1.458 RESID 75 (D): CA 52.234 52.234 54.779 -2.545 RESID 75 (D): CB 37.218 37.218 42.556 -5.338 RESID 76 (K): N 120.168 120.168 119.327 0.841 RESID 76 (K): HA 4.135 4.135 4.541 -0.406 RESID 76 (K): C 176.794 176.794 176.143 0.651 RESID 76 (K): CA 55.499 55.499 56.897 -1.398 RESID 76 (K): CB 31.013 31.013 33.500 -2.487 RESID 77 (S): N 114.046 114.046 113.984 0.062 RESID 77 (S): HA 4.265 4.265 4.731 -0.466 RESID 77 (S): C 173.582 173.582 172.555 1.027 RESID 77 (S): CA 59.743 59.743 57.979 1.764 RESID 77 (S): CB 63.740 63.740 64.971 -1.230 RESID 78 (L): N 119.968 119.968 121.852 -1.884 RESID 78 (L): HA 4.667 4.667 4.386 0.281 RESID 78 (L): C 175.475 175.475 175.778 -0.303 RESID 78 (L): CA 53.478 53.478 54.606 -1.128 RESID 78 (L): CB 44.631 44.631 43.629 1.002 RESID 79 (Q): N 115.931 115.931 118.385 -2.454 RESID 79 (Q): HA 4.392 4.392 4.472 -0.080 RESID 79 (Q): C 175.220 175.220 174.996 0.224 RESID 79 (Q): CA 56.317 56.317 55.582 0.735 RESID 79 (Q): CB 31.409 31.409 32.455 -1.046 RESID 80 (V): N 118.138 118.138 117.651 0.487 RESID 80 (V): HA 3.987 3.987 4.285 -0.298 RESID 80 (V): C 173.205 173.205 173.844 -0.639 RESID 80 (V): CA 61.277 61.277 60.460 0.817 RESID 80 (V): CB 37.170 37.170 34.829 2.341 RESID 81 (Y): N 128.849 128.849 126.366 2.483 RESID 81 (Y): HA 4.662 4.662 5.150 -0.488 RESID 81 (Y): C 172.310 172.310 174.091 -1.781 RESID 81 (Y): CA 58.316 58.316 56.499 1.817 RESID 81 (Y): CB 38.789 38.789 41.947 -3.158 RESID 82 (N): N 121.701 121.701 124.850 -3.149 RESID 82 (N): HA 5.040 5.040 4.957 0.083 RESID 82 (N): C 173.823 173.823 173.615 0.208 RESID 82 (N): CA 50.592 50.592 52.297 -1.705 RESID 82 (N): CB 41.113 41.113 40.878 0.235 RESID 83 (M): N 124.666 124.666 125.145 -0.479 RESID 83 (M): HA 4.677 4.677 4.397 0.280 RESID 83 (M): C 175.280 175.280 176.203 -0.923 RESID 83 (M): CA 55.918 55.918 56.368 -0.450 RESID 83 (M): CB 31.103 31.103 31.874 -0.771 RESID 84 (V): N 120.486 120.486 123.768 -3.282 RESID 84 (V): HA 4.378 4.378 4.025 0.353 RESID 84 (V): C 175.646 175.646 176.452 -0.806 RESID 84 (V): CA 61.463 61.463 63.449 -1.986 RESID 84 (V): CB 32.106 32.106 32.183 -0.077 RESID 85 (H): N 119.123 119.123 119.915 -0.792 RESID 85 (H): HA 4.504 4.504 4.732 -0.228 RESID 85 (H): C 172.377 172.377 173.422 -1.045 RESID 85 (H): CA 56.983 56.983 54.574 2.409 RESID 85 (H): CB 32.759 32.759 31.385 1.374 RESID 86 (R): N 130.951 130.951 126.063 4.888 RESID 86 (R): HA 4.284 4.284 4.439 -0.155 RESID 86 (R): C 174.136 174.136 176.044 -1.908 RESID 86 (R): CA 55.936 55.936 55.377 0.559 RESID 86 (R): CB 29.547 29.547 30.499 -0.952 RESID 87 (I): N 128.363 128.363 123.553 4.810 RESID 87 (I): HA 3.873 3.873 3.909 -0.036 RESID 87 (I): C 175.677 175.677 176.422 -0.745 RESID 87 (I): CA 63.172 63.172 61.945 1.227 RESID 87 (I): CB 38.594 38.594 37.937 0.657 RESID 88 (D): N 116.735 116.735 118.839 -2.104 RESID 88 (D): HA 4.514 4.514 4.679 -0.165 RESID 88 (D): CA 53.431 53.431 53.097 0.334 RESID 88 (D): CB 39.982 39.982 42.875 -2.893 RESID 89 (S): HA 4.165 4.165 4.267 -0.102 RESID 89 (S): C 174.905 174.905 173.756 1.149 RESID 89 (S): CA 61.560 61.560 60.033 1.527 RESID 89 (S): CB 63.238 63.238 62.785 0.453 RESID 90 (D): N 121.157 121.157 117.661 3.496 RESID 90 (D): HA 4.893 4.893 4.757 0.136 RESID 90 (D): C 174.653 174.653 174.106 0.547 RESID 90 (D): CA 54.794 54.794 53.950 0.844 RESID 90 (D): CB 43.415 43.415 42.671 0.744 RESID 91 (T): N 114.317 114.317 116.141 -1.824 RESID 91 (T): HA 5.866 5.866 5.255 0.611 RESID 91 (T): C 174.424 174.424 172.791 1.633 RESID 91 (T): CA 61.596 61.596 61.551 0.045 RESID 91 (T): CB 68.970 68.970 70.983 -2.013 RESID 92 (F): N 124.215 124.215 125.236 -1.021 RESID 92 (F): HA 4.934 4.934 4.958 -0.024 RESID 92 (F): C 170.565 170.565 174.060 -3.495 RESID 92 (F): CA 56.119 56.119 55.869 0.250 RESID 92 (F): CB 41.015 41.015 43.550 -2.535 RESID 93 (I): N 118.597 118.597 117.989 0.608 RESID 93 (I): HA 4.807 4.807 4.893 -0.086 RESID 93 (I): C 174.565 174.565 174.332 0.233 RESID 93 (I): CA 57.936 57.936 59.734 -1.798 RESID 93 (I): CB 36.938 36.938 41.042 -4.104 RESID 94 (C): N 130.103 130.103 124.961 5.142 RESID 94 (C): HA 5.034 5.034 4.709 0.325 RESID 94 (C): C 172.476 172.476 173.947 -1.471 RESID 94 (C): CA 55.248 55.248 56.367 -1.119 RESID 94 (C): CB 31.075 31.075 29.336 1.739 RESID 95 (H): N 128.284 128.284 127.248 1.036 RESID 95 (H): HA 5.569 5.569 5.250 0.319 RESID 95 (H): C 173.386 173.386 174.470 -1.084 RESID 95 (H): CA 52.498 52.498 54.334 -1.836 RESID 95 (H): CB 34.160 34.160 29.897 4.263 RESID 96 (T): N 124.458 124.458 124.913 -0.455 RESID 96 (T): HA 4.827 4.827 4.853 -0.026 RESID 96 (T): C 174.121 174.121 174.101 0.020 RESID 96 (T): CA 61.040 61.040 61.989 -0.949 RESID 96 (T): CB 70.662 70.662 69.666 0.996 RESID 97 (I): N 122.996 122.996 130.903 -7.907 RESID 97 (I): HA 4.515 4.515 4.329 0.186 RESID 97 (I): C 177.083 177.083 174.942 2.141 RESID 97 (I): CA 60.245 60.245 61.436 -1.191 RESID 97 (I): CB 40.306 40.306 37.511 2.795 RESID 98 (T): N 120.193 120.193 124.000 -3.807 RESID 98 (T): HA 4.638 4.638 4.672 -0.034 RESID 98 (T): C 174.673 174.673 173.691 0.982 RESID 98 (T): CA 62.118 62.118 60.715 1.403 RESID 98 (T): CB 70.283 70.283 70.262 0.021 RESID 99 (Q): N 116.025 116.025 126.577 -10.552 RESID 99 (Q): HA 4.285 4.285 4.107 0.178 RESID 99 (Q): C 175.903 175.903 174.268 1.635 RESID 99 (Q): CA 55.308 55.308 54.680 0.628 RESID 99 (Q): CB 28.375 28.375 28.182 0.193 RESID 100 (S): N 115.526 115.526 117.824 -2.298 RESID 100 (S): HA 4.198 4.198 4.321 -0.123 RESID 100 (S): C 174.014 174.014 173.024 0.990 RESID 100 (S): CA 58.264 58.264 57.602 0.662 RESID 100 (S): CB 63.736 63.736 62.998 0.738 RESID 101 (F): N 121.309 121.309 127.421 -6.112 RESID 101 (F): HA 4.681 4.681 4.667 0.014 RESID 101 (F): C 175.259 175.259 175.481 -0.222 RESID 101 (F): CA 56.171 56.171 56.753 -0.582 RESID 101 (F): CB 40.649 40.649 41.268 -0.619 RESID 102 (A): N 123.242 123.242 129.603 -6.361 RESID 102 (A): HA 4.118 4.118 4.634 -0.516 RESID 102 (A): C 178.263 178.263 176.934 1.329 RESID 102 (A): CA 52.884 52.884 50.838 2.046 RESID 102 (A): CB 17.814 17.814 17.770 0.044 RESID 103 (V): N 119.609 119.609 118.378 1.231 RESID 103 (V): HA 3.634 3.634 3.613 0.021 RESID 103 (V): C 176.103 176.103 176.559 -0.456 RESID 103 (V): CA 62.671 62.671 64.743 -2.072 RESID 103 (V): CB 30.424 30.424 30.443 -0.019 RESID 104 (G): N 110.018 110.018 106.538 3.480 RESID 104 (G): C 174.127 174.127 175.302 -1.175 RESID 104 (G): CA 44.724 44.724 45.301 -0.577 RESID 105 (S): N 115.066 115.066 116.743 -1.677 RESID 105 (S): HA 4.143 4.143 4.389 -0.246 RESID 105 (S): C 174.142 174.142 174.717 -0.575 RESID 105 (S): CA 59.031 59.031 60.438 -1.407 RESID 105 (S): CB 62.920 62.920 63.827 -0.907 RESID 106 (I): N 121.510 121.510 120.123 1.387 RESID 106 (I): HA 4.144 4.144 4.247 -0.103 RESID 106 (I): C 175.253 175.253 174.806 0.447 RESID 106 (I): CA 60.849 60.849 60.139 0.710 RESID 106 (I): CB 38.332 38.332 41.080 -2.748 RESID 107 (S): N 122.966 122.966 121.767 1.199 RESID 107 (S): HA 4.490 4.490 4.888 -0.398 RESID 107 (S): CA 57.708 57.708 55.886 1.822 RESID 107 (S): CB 61.737 61.737 63.039 -1.302 RESID 108 (P): HA 4.453 4.453 4.060 0.393 RESID 108 (P): C 170.083 170.083 175.953 -5.870 RESID 108 (P): CA 64.208 64.208 63.459 0.749 RESID 108 (P): CB 31.576 31.576 31.950 -0.374 RESID 109 (R): N 125.119 125.119 120.578 4.541 RESID 109 (R): HA 3.884 3.884 4.546 -0.662 RESID 109 (R): C 175.759 175.759 174.319 1.440 RESID 109 (R): CA 52.507 52.507 54.720 -2.213 RESID 109 (R): CB 35.416 35.416 34.229 1.187 RESID 110 (D): N 116.862 116.862 119.847 -2.985 RESID 110 (D): HA 5.446 5.446 5.157 0.289 RESID 110 (D): C 173.021 173.021 174.466 -1.445 RESID 110 (D): CA 50.665 50.665 53.237 -2.572 RESID 110 (D): CB 45.168 45.168 43.928 1.240 RESID 111 (F): N 113.819 113.819 124.027 -10.208 RESID 111 (F): HA 4.794 4.794 4.809 -0.015 RESID 111 (F): C 174.977 174.977 174.933 0.044 RESID 111 (F): CA 56.057 56.057 55.416 0.641 RESID 111 (F): CB 43.518 43.518 42.061 1.457 RESID 112 (I): N 123.640 123.640 123.363 0.277 RESID 112 (I): HA 4.963 4.963 4.739 0.224 RESID 112 (I): C 173.909 173.909 174.144 -0.235 RESID 112 (I): CA 57.348 57.348 59.795 -2.447 RESID 112 (I): CB 37.257 37.257 38.142 -0.885 RESID 113 (D): N 122.567 122.567 125.012 -2.445 RESID 113 (D): HA 5.307 5.307 5.118 0.189 RESID 113 (D): C 173.411 173.411 175.389 -1.978 RESID 113 (D): CA 52.060 52.060 53.715 -1.655 RESID 113 (D): CB 44.810 44.810 43.156 1.654 RESID 114 (L): N 123.507 123.507 128.068 -4.561 RESID 114 (L): HA 4.450 4.450 4.605 -0.155 RESID 114 (L): C 174.315 174.315 175.048 -0.733 RESID 114 (L): CA 53.454 53.454 54.919 -1.465 RESID 114 (L): CB 44.149 44.149 43.110 1.039 RESID 115 (V): N 130.569 130.569 127.143 3.426 RESID 115 (V): HA 4.400 4.400 4.950 -0.550 RESID 115 (V): C 173.296 173.296 173.327 -0.031 RESID 115 (V): CA 61.470 61.470 59.692 1.778 RESID 115 (V): CB 32.174 32.174 34.470 -2.296 RESID 116 (Y): N 126.918 126.918 130.251 -3.333 RESID 116 (Y): HA 6.164 6.164 5.537 0.627 RESID 116 (Y): C 173.673 173.673 174.268 -0.595 RESID 116 (Y): CA 53.935 53.935 55.951 -2.016 RESID 116 (Y): CB 43.076 43.076 40.550 2.526 RESID 117 (I): N 126.112 126.112 130.129 -4.017 RESID 117 (I): HA 5.021 5.021 4.577 0.444 RESID 117 (I): CA 57.189 57.189 60.415 -3.226 RESID 117 (I): CB 40.943 40.943 38.493 2.450 RESID 118 (K): HA 3.780 3.780 4.641 -0.861 RESID 118 (K): C 173.257 173.257 173.991 -0.734 RESID 118 (K): CA 54.140 54.140 54.022 0.118 RESID 118 (K): CB 35.249 35.249 36.528 -1.279 RESID 119 (R): N 125.399 125.399 124.143 1.256 RESID 119 (R): HA 4.804 4.804 4.879 -0.075 RESID 119 (R): C 175.845 175.845 175.440 0.405 RESID 119 (R): CA 54.840 54.840 54.630 0.210 RESID 119 (R): CB 29.686 29.686 30.748 -1.062 RESID 120 (Y): N 122.871 122.871 125.945 -3.074 RESID 120 (Y): HA 4.501 4.501 4.300 0.201 RESID 120 (Y): C 175.827 175.827 175.745 0.082 RESID 120 (Y): CA 57.006 57.006 57.696 -0.690 RESID 120 (Y): CB 40.326 40.326 38.306 2.020 RESID 121 (E): N 119.532 119.532 127.179 -7.647 RESID 121 (E): HA 4.147 4.147 4.009 0.138 RESID 121 (E): C 176.649 176.649 177.181 -0.532 RESID 121 (E): CA 56.898 56.898 57.124 -0.226 RESID 121 (E): CB 29.281 29.281 27.743 1.538 RESID 122 (G): N 109.404 109.404 112.294 -2.890 RESID 122 (G): C 175.257 175.257 174.165 1.092 RESID 122 (G): CA 45.799 45.799 45.525 0.274 RESID 123 (N): N 112.914 112.914 117.104 -4.190 RESID 123 (N): HA 4.328 4.328 4.849 -0.521 RESID 123 (N): C 171.712 171.712 174.024 -2.312 RESID 123 (N): CA 54.040 54.040 53.991 0.049 RESID 123 (N): CB 36.694 36.694 41.764 -5.070 RESID 124 (M): N 114.896 114.896 118.266 -3.370 RESID 124 (M): HA 5.182 5.182 4.763 0.419 RESID 124 (M): C 173.877 173.877 173.275 0.602 RESID 124 (M): CA 53.750 53.750 55.811 -2.061 RESID 124 (M): CB 34.239 34.239 37.377 -3.138 RESID 125 (N): N 124.535 124.535 124.040 0.495 RESID 125 (N): HA 5.566 5.566 5.302 0.264 RESID 125 (N): C 173.916 173.916 174.544 -0.628 RESID 125 (N): CA 51.420 51.420 52.034 -0.614 RESID 125 (N): CB 42.107 42.107 39.134 2.973 RESID 126 (I): N 120.766 120.766 125.097 -4.331 RESID 126 (I): HA 5.400 5.400 5.122 0.278 RESID 126 (I): C 175.992 175.992 173.740 2.252 RESID 126 (I): CA 60.229 60.229 58.936 1.293 RESID 126 (I): CB 40.568 40.568 41.379 -0.811 RESID 127 (I): N 131.913 131.913 125.834 6.079 RESID 127 (I): HA 5.050 5.050 5.158 -0.108 RESID 127 (I): C 174.799 174.799 175.210 -0.411 RESID 127 (I): CA 59.891 59.891 59.338 0.553 RESID 127 (I): CB 39.772 39.772 39.745 0.027 RESID 128 (S): N 122.400 122.400 123.377 -0.977 RESID 128 (S): HA 5.580 5.580 4.898 0.682 RESID 128 (S): C 172.763 172.763 174.061 -1.298 RESID 128 (S): CA 56.187 56.187 57.035 -0.848 RESID 128 (S): CB 66.656 66.656 65.123 1.534 RESID 129 (S): N 113.947 113.947 116.160 -2.213 RESID 129 (S): HA 5.704 5.704 5.221 0.483 RESID 129 (S): C 172.571 172.571 173.417 -0.846 RESID 129 (S): CA 55.889 55.889 57.925 -2.036 RESID 129 (S): CB 66.425 66.425 67.114 -0.689 RESID 130 (K): N 117.050 117.050 125.332 -8.282 RESID 130 (K): HA 3.882 3.882 4.618 -0.736 RESID 130 (K): C 174.646 174.646 175.858 -1.212 RESID 130 (K): CA 55.295 55.295 54.867 0.428 RESID 130 (K): CB 35.341 35.341 35.840 -0.499 RESID 131 (S): N 122.397 122.397 120.953 1.444 RESID 131 (S): HA 4.468 4.468 4.797 -0.329 RESID 131 (S): C 172.284 172.284 174.581 -2.297 RESID 131 (S): CA 59.160 59.160 58.515 0.645 RESID 131 (S): CB 63.528 63.528 62.303 1.224 RESID 132 (V): N 110.802 110.802 124.455 -13.653 RESID 132 (V): HA 4.664 4.664 4.119 0.545 RESID 132 (V): C 174.298 174.298 175.337 -1.039 RESID 132 (V): CA 58.311 58.311 60.400 -2.089 RESID 132 (V): CB 36.268 36.268 35.879 0.389 RESID 133 (D): N 120.638 120.638 127.772 -7.134 RESID 133 (D): HA 4.669 4.669 3.769 0.900 RESID 133 (D): C 175.097 175.097 175.167 -0.070 RESID 133 (D): CA 53.626 53.626 52.835 0.791 RESID 133 (D): CB 41.293 41.293 38.503 2.790 RESID 134 (F): N 124.955 124.955 120.020 4.935 RESID 134 (F): HA 5.197 5.197 5.116 0.081 RESID 134 (F): CA 53.945 53.945 54.804 -0.859 RESID 134 (F): CB 41.914 41.914 38.259 3.655 RESID 135 (P): HA 4.156 4.156 3.981 0.175 RESID 135 (P): C 176.345 176.345 176.710 -0.365 RESID 135 (P): CA 64.849 64.849 65.721 -0.872 RESID 135 (P): CB 31.656 31.656 31.312 0.344 RESID 136 (E): N 114.527 114.527 113.880 0.647 RESID 136 (E): HA 3.775 3.775 3.932 -0.157 RESID 136 (E): C 175.166 175.166 177.284 -2.118 RESID 136 (E): CA 57.898 57.898 57.453 0.445 RESID 136 (E): CB 29.097 29.097 28.780 0.317 RESID 137 (Y): N 117.394 117.394 121.206 -3.812 RESID 137 (Y): HA 4.508 4.508 4.189 0.319 RESID 137 (Y): CA 55.684 55.684 60.957 -5.273 RESID 137 (Y): CB 39.825 39.825 36.518 3.307 RESID 139 (P): HA 4.302 4.302 4.438 -0.136 RESID 139 (P): C 175.921 175.921 175.522 0.399 RESID 139 (P): CA 63.487 63.487 62.062 1.425 RESID 139 (P): CB 31.420 31.420 33.302 -1.882 RESID 140 (S): N 120.624 120.624 113.385 7.239 RESID 140 (S): HA 4.801 4.801 4.776 0.025 RESID 140 (S): C 174.609 174.609 174.541 0.068 RESID 140 (S): CA 56.170 56.170 57.709 -1.539 RESID 140 (S): CB 66.261 66.261 65.395 0.866 RESID 141 (S): N 114.421 114.421 116.428 -2.007 RESID 141 (S): HA 3.930 3.930 4.440 -0.510 RESID 141 (S): C 175.136 175.136 175.461 -0.325 RESID 141 (S): CA 59.248 59.248 60.560 -1.312 RESID 141 (S): CB 62.890 62.890 63.164 -0.274 RESID 142 (N): N 117.111 117.111 117.090 0.021 RESID 142 (N): HA 4.138 4.138 4.442 -0.304 RESID 142 (N): C 173.560 173.560 174.745 -1.185 RESID 142 (N): CA 54.284 54.284 54.081 0.203 RESID 142 (N): CB 38.419 38.419 38.391 0.028 RESID 143 (Y): N 113.817 113.817 116.498 -2.681 RESID 143 (Y): HA 4.667 4.667 4.599 0.068 RESID 143 (Y): C 175.094 175.094 174.595 0.499 RESID 143 (Y): CA 54.238 54.238 56.482 -2.244 RESID 143 (Y): CB 41.456 41.456 38.644 2.812 RESID 144 (I): N 123.405 123.405 124.733 -1.328 RESID 144 (I): HA 3.986 3.986 4.548 -0.562 RESID 144 (I): C 174.733 174.733 175.283 -0.550 RESID 144 (I): CA 60.407 60.407 59.087 1.320 RESID 144 (I): CB 38.228 38.228 39.843 -1.615 RESID 145 (R): N 129.790 129.790 130.799 -1.009 RESID 145 (R): HA 4.949 4.949 4.892 0.057 RESID 145 (R): C 176.201 176.201 176.969 -0.768 RESID 145 (R): CA 52.885 52.885 55.436 -2.551 RESID 145 (R): CB 26.459 26.459 28.657 -2.198 RESID 146 (G): N 117.026 117.026 112.737 4.289 RESID 146 (G): C 171.220 171.220 173.779 -2.559 RESID 146 (G): CA 43.501 43.501 45.295 -1.794 RESID 147 (Y): N 119.717 119.717 128.140 -8.423 RESID 147 (Y): HA 4.265 4.265 4.519 -0.254 RESID 147 (Y): C 172.951 172.951 174.682 -1.731 RESID 147 (Y): CA 58.658 58.658 56.614 2.044 RESID 147 (Y): CB 42.261 42.261 38.205 4.056 RESID 148 (N): N 126.464 126.464 127.401 -0.937 RESID 148 (N): HA 5.002 5.002 4.540 0.462 RESID 148 (N): C 175.217 175.217 174.279 0.938 RESID 148 (N): CA 52.824 52.824 52.697 0.127 RESID 148 (N): CB 37.764 37.764 38.420 -0.656 RESID 149 (H): N 125.914 125.914 126.534 -0.620 RESID 149 (H): HA 4.493 4.493 4.358 0.135 RESID 149 (H): CA 57.073 57.073 56.148 0.926 RESID 149 (H): CB 28.008 28.008 30.523 -2.515 RESID 150 (P): HA 4.006 4.006 4.085 -0.079 RESID 150 (P): C 174.161 174.161 175.946 -1.785 RESID 150 (P): CA 65.224 65.224 63.983 1.241 RESID 150 (P): CB 29.640 29.640 29.517 0.123 RESID 151 (C): N 118.319 118.319 116.243 2.076 RESID 151 (C): HA 4.915 4.915 4.493 0.422 RESID 151 (C): C 172.580 172.580 174.582 -2.002 RESID 151 (C): CA 55.904 55.904 56.828 -0.924 RESID 151 (C): CB 30.326 30.326 29.745 0.581 RESID 152 (G): N 104.204 104.204 106.931 -2.727 RESID 152 (G): C 171.543 171.543 172.132 -0.589 RESID 152 (G): CA 45.960 45.960 45.736 0.224 RESID 153 (F): N 117.126 117.126 120.129 -3.003 RESID 153 (F): HA 5.329 5.329 4.854 0.475 RESID 153 (F): C 174.018 174.018 173.898 0.120 RESID 153 (F): CA 55.592 55.592 57.821 -2.229 RESID 153 (F): CB 42.285 42.285 41.548 0.737 RESID 154 (V): N 123.983 123.983 122.373 1.610 RESID 154 (V): HA 4.663 4.663 4.497 0.166 RESID 154 (V): C 175.657 175.657 174.220 1.437 RESID 154 (V): CA 61.516 61.516 60.735 0.781 RESID 154 (V): CB 32.126 32.126 31.395 0.731 RESID 155 (C): N 125.801 125.801 129.825 -4.024 RESID 155 (C): HA 5.249 5.249 4.969 0.280 RESID 155 (C): C 173.181 173.181 174.588 -1.407 RESID 155 (C): CA 56.088 56.088 58.285 -2.197 RESID 155 (C): CB 29.671 29.671 27.482 2.189 RESID 156 (S): N 118.541 118.541 123.122 -4.581 RESID 156 (S): HA 5.217 5.217 5.098 0.119 RESID 156 (S): CA 56.150 56.150 56.063 0.087 RESID 156 (S): CB 63.146 63.146 63.500 -0.354 RESID 157 (P): HA 4.787 4.787 4.291 0.496 RESID 157 (P): C 177.207 177.207 176.303 0.904 RESID 157 (P): CA 62.404 62.404 63.610 -1.206 RESID 157 (P): CB 31.574 31.574 31.906 -0.332 RESID 158 (M): N 124.337 124.337 123.228 1.109 RESID 158 (M): HA 4.137 4.137 4.490 -0.353 RESID 158 (M): C 177.137 177.137 178.369 -1.232 RESID 158 (M): CA 55.442 55.442 53.955 1.487 RESID 158 (M): CB 31.358 31.358 33.003 -1.645 RESID 159 (E): N 127.758 127.758 120.051 7.707 RESID 159 (E): HA 3.770 3.770 4.178 -0.408 RESID 159 (E): C 178.075 178.075 176.778 1.297 RESID 159 (E): CA 59.796 59.796 58.562 1.234 RESID 159 (E): CB 28.778 28.778 29.581 -0.802 RESID 160 (E): N 114.635 114.635 116.879 -2.244 RESID 160 (E): HA 4.011 4.011 4.632 -0.621 RESID 160 (E): C 176.361 176.361 176.204 0.157 RESID 160 (E): CA 57.112 57.112 54.840 2.272 RESID 160 (E): CB 28.931 28.931 29.370 -0.439 RESID 161 (N): N 112.561 112.561 120.241 -7.680 RESID 161 (N): HA 4.666 4.666 4.438 0.228 RESID 161 (N): CA 50.668 50.668 57.881 -7.213 RESID 161 (N): CB 37.895 37.895 36.440 1.456 RESID 162 (P): HA 3.656 3.656 4.470 -0.814 RESID 162 (P): C 175.517 175.517 176.499 -0.982 RESID 162 (P): CA 63.654 63.654 64.797 -1.143 RESID 162 (P): CB 31.431 31.431 31.533 -0.102 RESID 163 (A): N 119.302 119.302 119.979 -0.677 RESID 163 (A): HA 4.138 4.138 4.181 -0.043 RESID 163 (A): C 175.884 175.884 175.559 0.325 RESID 163 (A): CA 52.124 52.124 52.803 -0.679 RESID 163 (A): CB 18.183 18.183 20.327 -2.144 RESID 164 (Y): N 117.746 117.746 115.360 2.386 RESID 164 (Y): HA 4.903 4.903 4.697 0.206 RESID 164 (Y): C 175.333 175.333 173.772 1.561 RESID 164 (Y): CA 53.047 53.047 57.406 -4.359 RESID 164 (Y): CB 40.030 40.030 42.301 -2.271 RESID 165 (S): N 113.196 113.196 117.046 -3.850 RESID 165 (S): HA 5.198 5.198 4.944 0.254 RESID 165 (S): C 173.920 173.920 172.721 1.199 RESID 165 (S): CA 58.270 58.270 56.574 1.696 RESID 165 (S): CB 66.644 66.644 65.626 1.018 RESID 166 (K): N 124.211 124.211 127.583 -3.372 RESID 166 (K): HA 4.467 4.467 4.559 -0.092 RESID 166 (K): C 174.470 174.470 175.269 -0.799 RESID 166 (K): CA 55.851 55.851 54.325 1.526 RESID 166 (K): CB 32.848 32.848 32.421 0.427 RESID 167 (L): N 129.203 129.203 130.606 -1.403 RESID 167 (L): HA 5.217 5.217 4.373 0.844 RESID 167 (L): C 174.058 174.058 173.922 0.136 RESID 167 (L): CA 52.767 52.767 54.508 -1.740 RESID 167 (L): CB 43.964 43.964 42.105 1.859 RESID 168 (V): N 125.520 125.520 127.503 -1.983 RESID 168 (V): HA 4.808 4.808 5.045 -0.237 RESID 168 (V): C 173.878 173.878 172.931 0.947 RESID 168 (V): CA 60.375 60.375 59.547 0.828 RESID 168 (V): CB 33.519 33.519 34.876 -1.357 RESID 169 (M): N 127.688 127.688 126.993 0.695 RESID 169 (M): HA 5.230 5.230 4.926 0.304 RESID 169 (M): C 173.811 173.811 173.386 0.425 RESID 169 (M): CA 52.459 52.459 53.866 -1.407 RESID 169 (M): CB 36.031 36.031 36.736 -0.705 RESID 170 (F): N 122.586 122.586 120.031 2.555 RESID 170 (F): HA 5.822 5.822 5.570 0.252 RESID 170 (F): C 175.993 175.993 174.812 1.181 RESID 170 (F): CA 56.405 56.405 56.219 0.186 RESID 170 (F): CB 41.772 41.772 42.810 -1.038 RESID 171 (V): N 123.507 123.507 116.897 6.610 RESID 171 (V): HA 4.147 4.147 4.527 -0.380 RESID 171 (V): C 173.402 173.402 173.965 -0.563 RESID 171 (V): CA 61.800 61.800 61.270 0.530 RESID 171 (V): CB 35.886 35.886 34.746 1.140 RESID 172 (Q): N 134.714 134.714 124.531 10.183 RESID 172 (Q): HA 3.104 3.104 4.654 -1.550 RESID 172 (Q): C 173.141 173.141 175.074 -1.933 RESID 172 (Q): CA 54.422 54.422 54.087 0.335 RESID 172 (Q): CB 30.103 30.103 29.833 0.270 RESID 173 (T): N 120.184 120.184 115.443 4.741 RESID 173 (T): HA 3.609 3.609 4.293 -0.684 RESID 173 (T): C 171.989 171.989 175.386 -3.397 RESID 173 (T): CA 62.952 62.952 65.160 -2.208 RESID 173 (T): CB 71.553 71.553 69.294 2.259 RESID 174 (E): N 128.268 128.268 127.015 1.253 RESID 174 (E): HA 4.514 4.514 4.291 0.223 RESID 174 (E): C 175.466 175.466 176.561 -1.095 RESID 174 (E): CA 54.671 54.671 57.834 -3.163 RESID 174 (E): CB 30.415 30.415 30.415 0.000 RESID 175 (M): N 124.587 124.587 115.247 9.340 RESID 175 (M): HA 5.188 5.188 4.310 0.878 RESID 175 (M): C 176.764 176.764 176.486 0.278 RESID 175 (M): CA 56.076 56.076 55.863 0.213 RESID 175 (M): CB 31.805 31.805 30.014 1.791 RESID 176 (R): N 110.921 110.921 118.916 -7.995 RESID 176 (R): HA 3.997 3.997 4.326 -0.329 RESID 176 (R): C 176.168 176.168 176.130 0.038 RESID 176 (R): CA 57.217 57.217 56.211 1.006 RESID 176 (R): CB 27.100 27.100 28.229 -1.129 RESID 177 (G): N 108.697 108.697 107.662 1.035 RESID 177 (G): CA 45.863 45.863 44.488 1.375 RESID 178 (K): HA 4.269 4.269 4.055 0.214 RESID 178 (K): C 175.891 175.891 175.343 0.548 RESID 178 (K): CA 55.359 55.359 56.756 -1.397 RESID 178 (K): CB 31.405 31.405 31.126 0.279 RESID 179 (L): N 122.466 122.466 122.790 -0.324 RESID 179 (L): HA 3.824 3.824 4.698 -0.874 RESID 179 (L): C 176.402 176.402 177.108 -0.706 RESID 179 (L): CA 54.452 54.452 54.053 0.399 RESID 179 (L): CB 42.189 42.189 43.718 -1.529 RESID 180 (S): N 121.212 121.212 114.432 6.780 RESID 180 (S): HA 4.867 4.867 4.935 -0.068 RESID 180 (S): CA 55.597 55.597 55.005 0.592 RESID 180 (S): CB 63.301 63.301 64.815 -1.514 RESID 182 (S): HA 4.118 4.118 4.353 -0.235 RESID 182 (S): C 176.696 176.696 175.877 0.819 RESID 182 (S): CA 60.481 60.481 60.355 0.126 RESID 182 (S): CB 62.955 62.955 63.087 -0.132 RESID 183 (I): N 122.305 122.305 120.121 2.184 RESID 183 (I): HA 3.900 3.900 4.061 -0.161 RESID 183 (I): C 179.089 179.089 177.677 1.412 RESID 183 (I): CA 63.013 63.013 61.828 1.185 RESID 183 (I): CB 36.898 36.898 37.842 -0.944 RESID 184 (I): N 122.697 122.697 121.949 0.748 RESID 184 (I): HA 3.627 3.627 3.655 -0.028 RESID 184 (I): C 177.709 177.709 178.047 -0.338 RESID 184 (I): CA 64.723 64.723 66.373 -1.650 RESID 184 (I): CB 37.561 37.561 37.711 -0.150 RESID 185 (E): N 118.506 118.506 118.794 -0.288 RESID 185 (E): HA 3.890 3.890 4.070 -0.180 RESID 185 (E): C 178.186 178.186 177.897 0.289 RESID 185 (E): CA 58.762 58.762 59.113 -0.351 RESID 185 (E): CB 29.171 29.171 29.230 -0.059 RESID 186 (K): N 114.808 114.808 117.359 -2.551 RESID 186 (K): HA 4.187 4.187 4.328 -0.141 RESID 186 (K): C 178.163 178.163 178.535 -0.372 RESID 186 (K): CA 57.803 57.803 58.862 -1.059 RESID 186 (K): CB 32.701 32.701 33.207 -0.506 RESID 187 (T): N 111.954 111.954 116.604 -4.650 RESID 187 (T): HA 4.270 4.270 4.104 0.166 RESID 187 (T): C 175.235 175.235 176.289 -1.054 RESID 187 (T): CA 63.578 63.578 66.107 -2.529 RESID 187 (T): CB 70.026 70.026 68.863 1.163 RESID 188 (M): N 120.527 120.527 119.198 1.329 RESID 188 (M): HA 4.202 4.202 4.522 -0.320 RESID 188 (M): CA 58.468 58.468 59.660 -1.192 RESID 188 (M): CB 28.241 28.241 29.482 -1.241 RESID 189 (P): HA 4.652 4.652 4.107 0.545 RESID 189 (P): C 177.602 177.602 179.235 -1.633 RESID 189 (P): CA 66.804 66.804 66.155 0.649 RESID 189 (P): CB 30.449 30.449 30.902 -0.453 RESID 190 (S): N 110.900 110.900 112.305 -1.405 RESID 190 (S): HA 3.977 3.977 4.249 -0.272 RESID 190 (S): C 175.984 175.984 176.018 -0.034 RESID 190 (S): CA 61.750 61.750 61.632 0.118 RESID 190 (S): CB 62.325 62.325 63.061 -0.736 RESID 191 (N): N 121.031 121.031 120.570 0.461 RESID 191 (N): HA 4.272 4.272 5.089 -0.817 RESID 191 (N): C 178.275 178.275 177.202 1.073 RESID 191 (N): CA 55.483 55.483 55.182 0.301 RESID 191 (N): CB 36.791 36.791 39.215 -2.425 RESID 192 (L): N 121.382 121.382 120.239 1.143 RESID 192 (L): HA 4.143 4.143 4.198 -0.055 RESID 192 (L): C 178.225 178.225 179.223 -0.998 RESID 192 (L): CA 57.525 57.525 58.397 -0.872 RESID 192 (L): CB 39.718 39.718 42.216 -2.498 RESID 193 (V): N 118.953 118.953 116.847 2.106 RESID 193 (V): HA 3.461 3.461 3.720 -0.259 RESID 193 (V): C 177.582 177.582 177.222 0.360 RESID 193 (V): CA 66.785 66.785 66.236 0.549 RESID 193 (V): CB 31.452 31.452 31.138 0.314 RESID 194 (N): N 115.355 115.355 120.278 -4.923 RESID 194 (N): HA 4.319 4.319 4.423 -0.104 RESID 194 (N): C 176.538 176.538 177.640 -1.102 RESID 194 (N): CA 55.552 55.552 56.587 -1.035 RESID 194 (N): CB 37.290 37.290 38.064 -0.774 RESID 195 (F): N 120.561 120.561 119.513 1.048 RESID 195 (F): HA 4.430 4.430 4.435 -0.005 RESID 195 (F): C 176.703 176.703 178.435 -1.732 RESID 195 (F): CA 61.565 61.565 62.214 -0.649 RESID 195 (F): CB 37.876 37.876 39.199 -1.323 RESID 196 (I): N 118.417 118.417 119.137 -0.720 RESID 196 (I): HA 3.456 3.456 3.959 -0.503 RESID 196 (I): C 178.123 178.123 177.387 0.736 RESID 196 (I): CA 62.749 62.749 64.462 -1.713 RESID 196 (I): CB 34.434 34.434 38.241 -3.807 RESID 197 (L): N 118.857 118.857 120.936 -2.079 RESID 197 (L): HA 3.774 3.774 4.128 -0.354 RESID 197 (L): C 179.890 179.890 178.771 1.119 RESID 197 (L): CA 57.945 57.945 57.501 0.444 RESID 197 (L): CB 39.785 39.785 41.038 -1.253 RESID 198 (N): N 119.506 119.506 118.259 1.247 RESID 198 (N): HA 4.525 4.525 4.604 -0.079 RESID 198 (N): C 177.919 177.919 176.651 1.268 RESID 198 (N): CA 55.340 55.340 56.087 -0.747 RESID 198 (N): CB 37.134 37.134 37.387 -0.253 RESID 199 (A): N 126.144 126.144 123.434 2.710 RESID 199 (A): HA 2.786 2.786 3.001 -0.215 RESID 199 (A): C 178.158 178.158 179.326 -1.168 RESID 199 (A): CA 54.439 54.439 54.281 0.158 RESID 199 (A): CB 15.862 15.862 18.583 -2.721 RESID 200 (K): N 116.813 116.813 118.264 -1.451 RESID 200 (K): HA 3.363 3.363 3.921 -0.558 RESID 200 (K): C 178.280 178.280 178.676 -0.396 RESID 200 (K): CA 59.678 59.678 59.079 0.599 RESID 200 (K): CB 31.679 31.679 31.827 -0.148 RESID 201 (D): N 117.272 117.272 118.817 -1.545 RESID 201 (D): HA 4.304 4.304 4.433 -0.129 RESID 201 (D): C 179.052 179.052 178.167 0.885 RESID 201 (D): CA 56.524 56.524 56.660 -0.136 RESID 201 (D): CB 40.353 40.353 41.187 -0.834 RESID 202 (G): N 109.550 109.550 107.788 1.762 RESID 202 (G): C 176.028 176.028 175.711 0.317 RESID 202 (G): CA 46.636 46.636 45.722 0.914 RESID 203 (I): N 121.798 121.798 121.587 0.211 RESID 203 (I): HA 2.838 2.838 3.746 -0.908 RESID 203 (I): C 176.415 176.415 176.476 -0.061 RESID 203 (I): CA 62.922 62.922 63.233 -0.311 RESID 203 (I): CB 36.512 36.512 38.280 -1.768 RESID 204 (K): N 121.333 121.333 118.806 2.527 RESID 204 (K): HA 3.814 3.814 4.123 -0.309 RESID 204 (K): C 177.319 177.319 178.510 -1.191 RESID 204 (K): CA 57.584 57.584 58.476 -0.892 RESID 204 (K): CB 31.693 31.693 31.649 0.044 RESID 205 (A): N 119.976 119.976 123.540 -3.564 RESID 205 (A): HA 4.141 4.141 4.046 0.095 RESID 205 (A): C 177.475 177.475 178.516 -1.041 RESID 205 (A): CA 52.217 52.217 54.772 -2.555 RESID 205 (A): CB 18.558 18.558 18.367 0.191 RESID 206 (H): N 118.355 118.355 114.889 3.466 RESID 206 (H): HA 4.370 4.370 4.543 -0.173 RESID 206 (H): C 174.923 174.923 176.040 -1.117 RESID 206 (H): CA 56.585 56.585 57.431 -0.846 RESID 206 (H): CB 30.425 30.425 30.269 0.156 RESID 207 (R): N 123.431 123.431 117.717 5.714 RESID 207 (R): HA 4.171 4.171 4.567 -0.396 RESID 207 (R): C 175.670 175.670 176.502 -0.832 RESID 207 (R): CA 55.322 55.322 56.721 -1.399 RESID 207 (R): CB 30.351 30.351 31.402 -1.051 RESID 208 (T): N 117.776 117.776 118.982 -1.206 RESID 208 (T): HA 4.409 4.409 4.615 -0.206 RESID 208 (T): CA 59.768 59.768 59.712 0.056 RESID 208 (T): CB 69.162 69.162 69.392 -0.230 RESID 209 (P): C 176.817 176.817 176.030 0.787 RESID 209 (P): CA 63.045 63.045 63.217 -0.172 RESID 209 (P): CB 31.640 31.640 29.889 1.751 RESID 210 (S): N 116.105 116.105 116.154 -0.049 RESID 210 (S): HA 4.267 4.267 4.459 -0.192 RESID 210 (S): C 174.635 174.635 175.066 -0.431 RESID 210 (S): CA 58.149 58.149 57.624 0.525 RESID 210 (S): CB 63.472 63.472 62.954 0.518 RESID 211 (R): N 122.951 122.951 120.754 2.197 RESID 211 (R): HA 4.482 4.482 4.483 -0.001 RESID 211 (R): C 176.038 176.038 177.847 -1.809 RESID 211 (R): CA 55.650 55.650 56.172 -0.522 RESID 211 (R): CB 30.351 30.351 29.378 0.973 RESID 212 (R): N 121.966 121.966 120.721 1.245 RESID 212 (R): HA 4.139 4.139 4.361 -0.222 RESID 212 (R): C 176.569 176.569 177.591 -1.022 RESID 212 (R): CA 56.022 56.022 57.803 -1.781 RESID 212 (R): CB 30.309 30.309 30.104 0.205 RESID 213 (G): N 109.756 109.756 108.212 1.544 RESID 213 (G): C 173.529 173.529 174.335 -0.806 RESID 213 (G): CA 44.745 44.745 44.264 0.481 RESID 214 (F): N 119.740 119.740 118.555 1.185 RESID 214 (F): HA 4.433 4.433 4.561 -0.128 RESID 214 (F): CA 57.261 57.261 57.130 0.131 RESID 214 (F): CB 39.163 39.163 39.552 -0.389 RESID 216 (H): C 173.710 173.710 173.438 0.272 RESID 216 (H): CA 55.699 55.699 56.635 -0.936 RESID 216 (H): CB 30.267 30.267 28.160 2.107 RESID 217 (N): N 125.295 125.295 115.988 9.307 RESID 217 (N): HA 4.392 4.392 4.828 -0.436 RESID 217 (N): C 176.190 176.190 175.165 1.025 RESID 217 (N): CA 54.567 54.567 52.283 2.284 RESID 217 (N): CB 40.400 40.400 38.569 1.831 RESID 218 (S): N 115.420 115.420 116.077 -0.657 RESID 218 (S): HA 4.155 4.155 4.180 -0.025 RESID 218 (S): CA 58.189 58.189 59.551 -1.362 RESID 218 (S): CB 63.538 63.538 63.719 -0.181 N HA C CA CB H RESID 3 (F): 0.899 0.021 -0.160 -0.574 -0.504 ----- RESID 4 (K): -1.333 -0.142 0.246 -0.253 -1.528 ----- RESID 5 (A): -0.038 -0.028 0.721 -0.509 -0.371 ----- RESID 6 (I): 1.153 -0.152 1.484 0.133 0.050 ----- RESID 7 (A): 2.151 -0.312 -0.195 -0.395 -2.464 ----- RESID 8 (Q): -1.054 0.262 0.262 -0.329 -0.721 ----- RESID 9 (Q): 2.736 -0.208 1.353 0.558 -0.709 ----- RESID 10 (T): 2.776 -0.707 -0.463 1.070 -1.976 ----- RESID 11 (A): 0.021 0.001 0.958 -0.335 -0.518 ----- RESID 12 (Q): 1.735 -0.259 1.840 0.730 -0.816 ----- RESID 13 (E): 1.113 -0.568 -0.552 0.295 -1.800 ----- RESID 14 (V): -1.663 -0.779 -0.797 0.403 -1.118 ----- RESID 15 (L): 0.420 -0.505 1.354 1.375 -1.012 ----- RESID 16 (G): -1.642 ----- 1.737 -0.625 ----- ----- RESID 17 (Y): 4.542 0.130 2.006 -2.810 -4.049 ----- RESID 18 (N): -2.107 -0.579 -1.198 0.441 0.801 ----- RESID 19 (R): -3.605 -0.288 -0.684 -1.206 -0.750 ----- RESID 20 (D): 0.774 -0.129 2.354 -0.049 -2.944 ----- RESID 21 (T): 6.165 0.487 2.140 0.770 -1.933 ----- RESID 22 (S): 4.415 0.513 0.917 -0.361 1.407 ----- RESID 23 (G): -2.166 ----- 0.491 0.765 ----- ----- RESID 24 (W): -3.313 -0.895 1.110 3.612 -0.918 ----- RESID 25 (K): 5.293 -0.037 1.373 -1.719 -1.247 ----- RESID 26 (V): 2.637 -0.320 0.962 1.097 -0.070 ----- RESID 27 (V): -1.529 0.367 1.020 -0.596 -0.086 ----- RESID 28 (K): 0.597 -0.101 -1.024 0.988 0.938 ----- RESID 29 (T): 2.748 0.449 0.729 -1.433 0.515 ----- RESID 30 (S): -2.208 0.129 -0.131 -0.869 -0.320 ----- RESID 31 (K): 1.865 0.346 ----- 0.332 -2.975 ----- RESID 32 (K): ----- -0.223 1.944 -0.448 -2.174 ----- RESID 33 (I): 15.517 -0.388 1.175 0.947 -3.779 ----- RESID 34 (T): 3.304 0.266 0.326 -0.347 0.444 ----- RESID 35 (V): -1.744 0.284 -0.148 0.293 1.646 ----- RESID 36 (S): 0.199 1.032 -1.681 0.423 2.542 ----- RESID 37 (S): -3.692 0.645 -0.579 -0.560 3.333 ----- RESID 38 (K): -8.720 -0.235 -0.455 -1.865 0.768 ----- RESID 39 (A): -4.567 -0.228 2.187 -0.476 -1.707 ----- RESID 40 (S): -0.430 0.059 -0.517 -2.111 0.228 ----- RESID 41 (R): 4.275 0.368 0.157 -3.003 0.805 ----- RESID 42 (K): -0.750 -0.048 -2.518 -4.032 -0.605 ----- RESID 43 (F): 1.010 -0.002 -1.682 -4.901 -1.799 ----- RESID 44 (H): -4.613 -0.249 -0.222 -0.774 -2.445 ----- RESID 45 (G): 2.119 ----- -0.625 -0.540 ----- ----- RESID 46 (N): 1.744 0.124 -0.599 0.152 -1.480 ----- RESID 47 (L): -0.613 0.244 -0.554 -0.619 -0.586 ----- RESID 48 (Y): -2.270 0.343 -0.326 0.788 2.571 ----- RESID 49 (R): -4.616 0.065 -0.657 -1.095 1.881 ----- RESID 50 (V): 3.699 0.988 -1.678 -2.050 1.834 ----- RESID 51 (E): -0.526 0.465 -0.126 -1.824 1.240 ----- RESID 52 (G): -3.161 ----- -2.159 -0.262 ----- ----- RESID 53 (I): -3.367 0.062 0.739 -2.455 -0.465 ----- RESID 54 (I): -1.885 0.094 ----- -3.501 0.424 ----- RESID 55 (P): ----- ----- -1.817 -0.807 -3.077 ----- RESID 56 (E): 3.610 -0.085 -0.910 0.115 0.717 ----- RESID 57 (S): 3.306 -0.841 ----- -0.064 -0.235 ----- RESID 58 (P): ----- ----- 1.848 0.167 -0.969 ----- RESID 59 (A): 0.279 0.366 -0.362 0.361 -0.417 ----- RESID 60 (K): -0.144 -0.283 0.250 -0.222 -0.459 ----- RESID 61 (L): 0.849 -0.010 -0.867 -1.413 -0.706 ----- RESID 62 (S): 1.002 -0.100 -0.526 1.405 0.943 ----- RESID 63 (D): -0.182 0.005 0.356 1.555 0.203 ----- RESID 64 (F): 4.096 -0.702 0.377 1.702 0.179 ----- RESID 65 (L): -1.129 -0.292 -0.851 0.588 0.515 ----- RESID 66 (Y): -0.435 0.366 0.578 -1.416 2.437 ----- RESID 67 (Q): 3.597 0.145 3.672 -0.632 -1.392 ----- RESID 68 (T): -1.861 0.287 3.283 0.559 0.516 ----- RESID 69 (G): 0.518 ----- 0.932 2.220 ----- ----- RESID 70 (D): -0.375 0.163 0.117 -1.378 0.238 ----- RESID 71 (R): 2.667 1.328 -0.739 -1.381 0.539 ----- RESID 72 (I): -2.741 -0.343 0.499 -0.166 -0.282 ----- RESID 73 (T): -1.457 -0.238 -0.802 -0.546 -1.350 ----- RESID 74 (W): -3.948 -0.183 0.149 -1.572 0.918 ----- RESID 75 (D): 1.447 -0.421 -1.458 -2.545 -5.338 ----- RESID 76 (K): 0.841 -0.406 0.651 -1.398 -2.487 ----- RESID 77 (S): 0.062 -0.466 1.027 1.764 -1.230 ----- RESID 78 (L): -1.884 0.281 -0.303 -1.128 1.002 ----- RESID 79 (Q): -2.454 -0.080 0.224 0.735 -1.046 ----- RESID 80 (V): 0.487 -0.298 -0.639 0.817 2.341 ----- RESID 81 (Y): 2.483 -0.488 -1.781 1.817 -3.158 ----- RESID 82 (N): -3.149 0.083 0.208 -1.705 0.235 ----- RESID 83 (M): -0.479 0.280 -0.923 -0.450 -0.771 ----- RESID 84 (V): -3.282 0.353 -0.806 -1.986 -0.077 ----- RESID 85 (H): -0.792 -0.228 -1.045 2.409 1.374 ----- RESID 86 (R): 4.888 -0.155 -1.908 0.559 -0.952 ----- RESID 87 (I): 4.810 -0.036 -0.745 1.227 0.657 ----- RESID 88 (D): -2.104 -0.165 ----- 0.334 -2.893 ----- RESID 89 (S): ----- -0.102 1.149 1.527 0.453 ----- RESID 90 (D): 3.496 0.136 0.547 0.844 0.744 ----- RESID 91 (T): -1.824 0.611 1.633 0.045 -2.013 ----- RESID 92 (F): -1.021 -0.024 -3.495 0.250 -2.535 ----- RESID 93 (I): 0.608 -0.086 0.233 -1.798 -4.104 ----- RESID 94 (C): 5.142 0.325 -1.471 -1.119 1.739 ----- RESID 95 (H): 1.036 0.319 -1.084 -1.836 4.263 ----- RESID 96 (T): -0.455 -0.026 0.020 -0.949 0.996 ----- RESID 97 (I): -7.907 0.186 2.141 -1.191 2.795 ----- RESID 98 (T): -3.807 -0.034 0.982 1.403 0.021 ----- RESID 99 (Q): -10.552 0.178 1.635 0.628 0.193 ----- RESID 100 (S): -2.298 -0.123 0.990 0.662 0.738 ----- RESID 101 (F): -6.112 0.014 -0.222 -0.582 -0.619 ----- RESID 102 (A): -6.361 -0.516 1.329 2.046 0.044 ----- RESID 103 (V): 1.231 0.021 -0.456 -2.072 -0.019 ----- RESID 104 (G): 3.480 ----- -1.175 -0.577 ----- ----- RESID 105 (S): -1.677 -0.246 -0.575 -1.407 -0.907 ----- RESID 106 (I): 1.387 -0.103 0.447 0.710 -2.748 ----- RESID 107 (S): 1.199 -0.398 ----- 1.822 -1.302 ----- RESID 108 (P): ----- 0.393 -5.870 0.749 -0.374 ----- RESID 109 (R): 4.541 -0.662 1.440 -2.213 1.187 ----- RESID 110 (D): -2.985 0.289 -1.445 -2.572 1.240 ----- RESID 111 (F): -10.208 -0.015 0.044 0.641 1.457 ----- RESID 112 (I): 0.277 0.224 -0.235 -2.447 -0.885 ----- RESID 113 (D): -2.445 0.189 -1.978 -1.655 1.654 ----- RESID 114 (L): -4.561 -0.155 -0.733 -1.465 1.039 ----- RESID 115 (V): 3.426 -0.550 -0.031 1.778 -2.296 ----- RESID 116 (Y): -3.333 0.627 -0.595 -2.016 2.526 ----- RESID 117 (I): -4.017 0.444 ----- -3.226 2.450 ----- RESID 118 (K): ----- -0.861 -0.734 0.118 -1.279 ----- RESID 119 (R): 1.256 -0.075 0.405 0.210 -1.062 ----- RESID 120 (Y): -3.074 0.201 0.082 -0.690 2.020 ----- RESID 121 (E): -7.647 0.138 -0.532 -0.226 1.538 ----- RESID 122 (G): -2.890 ----- 1.092 0.274 ----- ----- RESID 123 (N): -4.190 -0.521 -2.312 0.049 -5.070 ----- RESID 124 (M): -3.370 0.419 0.602 -2.061 -3.138 ----- RESID 125 (N): 0.495 0.264 -0.628 -0.614 2.973 ----- RESID 126 (I): -4.331 0.278 2.252 1.293 -0.811 ----- RESID 127 (I): 6.079 -0.108 -0.411 0.553 0.027 ----- RESID 128 (S): -0.977 0.682 -1.298 -0.848 1.534 ----- RESID 129 (S): -2.213 0.483 -0.846 -2.036 -0.689 ----- RESID 130 (K): -8.282 -0.736 -1.212 0.428 -0.499 ----- RESID 131 (S): 1.444 -0.329 -2.297 0.645 1.224 ----- RESID 132 (V): -13.653 0.545 -1.039 -2.089 0.389 ----- RESID 133 (D): -7.134 0.900 -0.070 0.791 2.790 ----- RESID 134 (F): 4.935 0.081 ----- -0.859 3.655 ----- RESID 135 (P): ----- 0.175 -0.365 -0.872 0.344 ----- RESID 136 (E): 0.647 -0.157 -2.118 0.445 0.317 ----- RESID 137 (Y): -3.812 0.319 ----- -5.273 3.307 ----- RESID 139 (P): ----- -0.136 0.399 1.425 -1.882 ----- RESID 140 (S): 7.239 0.025 0.068 -1.539 0.866 ----- RESID 141 (S): -2.007 -0.510 -0.325 -1.312 -0.274 ----- RESID 142 (N): 0.021 -0.304 -1.185 0.203 0.028 ----- RESID 143 (Y): -2.681 0.068 0.499 -2.244 2.812 ----- RESID 144 (I): -1.328 -0.562 -0.550 1.320 -1.615 ----- RESID 145 (R): -1.009 0.057 -0.768 -2.551 -2.198 ----- RESID 146 (G): 4.289 ----- -2.559 -1.794 ----- ----- RESID 147 (Y): -8.423 -0.254 -1.731 2.044 4.056 ----- RESID 148 (N): -0.937 0.462 0.938 0.127 -0.656 ----- RESID 149 (H): -0.620 0.135 ----- 0.926 -2.515 ----- RESID 150 (P): ----- -0.079 -1.785 1.241 0.123 ----- RESID 151 (C): 2.076 0.422 -2.002 -0.924 0.581 ----- RESID 152 (G): -2.727 ----- -0.589 0.224 ----- ----- RESID 153 (F): -3.003 0.475 0.120 -2.229 0.737 ----- RESID 154 (V): 1.610 0.166 1.437 0.781 0.731 ----- RESID 155 (C): -4.024 0.280 -1.407 -2.197 2.189 ----- RESID 156 (S): -4.581 0.119 ----- 0.087 -0.354 ----- RESID 157 (P): ----- 0.496 0.904 -1.206 -0.332 ----- RESID 158 (M): 1.109 -0.353 -1.232 1.487 -1.645 ----- RESID 159 (E): 7.707 -0.408 1.297 1.234 -0.802 ----- RESID 160 (E): -2.244 -0.621 0.157 2.272 -0.439 ----- RESID 161 (N): -7.680 0.228 ----- -7.213 1.456 ----- RESID 162 (P): ----- -0.814 -0.982 -1.143 -0.102 ----- RESID 163 (A): -0.677 -0.043 0.325 -0.679 -2.144 ----- RESID 164 (Y): 2.386 0.206 1.561 -4.359 -2.271 ----- RESID 165 (S): -3.850 0.254 1.199 1.696 1.018 ----- RESID 166 (K): -3.372 -0.092 -0.799 1.526 0.427 ----- RESID 167 (L): -1.403 0.844 0.136 -1.740 1.859 ----- RESID 168 (V): -1.983 -0.237 0.947 0.828 -1.357 ----- RESID 169 (M): 0.695 0.304 0.425 -1.407 -0.705 ----- RESID 170 (F): 2.555 0.252 1.181 0.186 -1.038 ----- RESID 171 (V): 6.610 -0.380 -0.563 0.530 1.140 ----- RESID 172 (Q): 10.183 -1.550 -1.933 0.335 0.270 ----- RESID 173 (T): 4.741 -0.684 -3.397 -2.208 2.259 ----- RESID 174 (E): 1.253 0.223 -1.095 -3.163 0.000 ----- RESID 175 (M): 9.340 0.878 0.278 0.213 1.791 ----- RESID 176 (R): -7.995 -0.329 0.038 1.006 -1.129 ----- RESID 177 (G): 1.035 ----- ----- 1.375 ----- ----- RESID 178 (K): ----- 0.214 0.548 -1.397 0.279 ----- RESID 179 (L): -0.324 -0.874 -0.706 0.399 -1.529 ----- RESID 180 (S): 6.780 -0.068 ----- 0.592 -1.514 ----- RESID 182 (S): ----- -0.235 0.819 0.126 -0.132 ----- RESID 183 (I): 2.184 -0.161 1.412 1.185 -0.944 ----- RESID 184 (I): 0.748 -0.028 -0.338 -1.650 -0.150 ----- RESID 185 (E): -0.288 -0.180 0.289 -0.351 -0.059 ----- RESID 186 (K): -2.551 -0.141 -0.372 -1.059 -0.506 ----- RESID 187 (T): -4.650 0.166 -1.054 -2.529 1.163 ----- RESID 188 (M): 1.329 -0.320 ----- -1.192 -1.241 ----- RESID 189 (P): ----- 0.545 -1.633 0.649 -0.453 ----- RESID 190 (S): -1.405 -0.272 -0.034 0.118 -0.736 ----- RESID 191 (N): 0.461 -0.817 1.073 0.301 -2.425 ----- RESID 192 (L): 1.143 -0.055 -0.998 -0.872 -2.498 ----- RESID 193 (V): 2.106 -0.259 0.360 0.549 0.314 ----- RESID 194 (N): -4.923 -0.104 -1.102 -1.035 -0.774 ----- RESID 195 (F): 1.048 -0.005 -1.732 -0.649 -1.323 ----- RESID 196 (I): -0.720 -0.503 0.736 -1.713 -3.807 ----- RESID 197 (L): -2.079 -0.354 1.119 0.444 -1.253 ----- RESID 198 (N): 1.247 -0.079 1.268 -0.747 -0.253 ----- RESID 199 (A): 2.710 -0.215 -1.168 0.158 -2.721 ----- RESID 200 (K): -1.451 -0.558 -0.396 0.599 -0.148 ----- RESID 201 (D): -1.545 -0.129 0.885 -0.136 -0.834 ----- RESID 202 (G): 1.762 ----- 0.317 0.914 ----- ----- RESID 203 (I): 0.211 -0.908 -0.061 -0.311 -1.768 ----- RESID 204 (K): 2.527 -0.309 -1.191 -0.892 0.044 ----- RESID 205 (A): -3.564 0.095 -1.041 -2.555 0.191 ----- RESID 206 (H): 3.466 -0.173 -1.117 -0.846 0.156 ----- RESID 207 (R): 5.714 -0.396 -0.832 -1.399 -1.051 ----- RESID 208 (T): -1.206 -0.206 ----- 0.056 -0.230 ----- RESID 209 (P): ----- ----- 0.787 -0.172 1.751 ----- RESID 210 (S): -0.049 -0.192 -0.431 0.525 0.518 ----- RESID 211 (R): 2.197 -0.001 -1.809 -0.522 0.973 ----- RESID 212 (R): 1.245 -0.222 -1.022 -1.781 0.205 ----- RESID 213 (G): 1.544 ----- -0.806 0.481 ----- ----- RESID 214 (F): 1.185 -0.128 ----- 0.131 -0.389 ----- RESID 216 (H): ----- ----- 0.272 -0.936 2.107 ----- RESID 217 (N): 9.307 -0.436 1.025 2.284 1.831 ----- RESID 218 (S): -0.657 -0.025 ----- -1.362 -0.181 ----- DATA CS_STAT_INFO N RMS: 3.844 ppm Count: 198 Average Difference: 0.223 +/- 3.847 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 207 Average Difference: 0.043 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 197 Average Difference: 0.141 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 214 Average Difference: 0.406 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 202 Average Difference: 0.203 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 121.946 0.387 RESID 2 (D): HA 4.146 4.146 4.333 -0.187 RESID 2 (D): C 176.296 176.296 178.417 -2.121 RESID 2 (D): CA 52.151 52.151 57.673 -5.522 RESID 2 (D): CB 39.756 39.756 40.379 -0.623 RESID 3 (F): N 120.769 120.769 118.225 2.544 RESID 3 (F): HA 4.317 4.317 4.283 0.034 RESID 3 (F): C 177.588 177.588 177.287 0.301 RESID 3 (F): CA 60.179 60.179 60.609 -0.430 RESID 3 (F): CB 38.549 38.549 38.784 -0.235 RESID 4 (K): N 118.096 118.096 117.317 0.779 RESID 4 (K): HA 3.788 3.788 3.880 -0.092 RESID 4 (K): C 178.538 178.538 176.711 1.827 RESID 4 (K): CA 59.115 59.115 57.191 1.924 RESID 4 (K): CB 30.555 30.555 32.144 -1.589 RESID 5 (A): N 121.928 121.928 120.387 1.541 RESID 5 (A): HA 4.018 4.018 4.334 -0.316 RESID 5 (A): C 180.822 180.822 179.104 1.718 RESID 5 (A): CA 54.422 54.422 54.148 0.274 RESID 5 (A): CB 17.757 17.757 19.713 -1.956 RESID 6 (I): N 119.096 119.096 119.299 -0.203 RESID 6 (I): HA 3.618 3.618 3.793 -0.175 RESID 6 (I): C 179.333 179.333 177.984 1.349 RESID 6 (I): CA 64.694 64.694 64.803 -0.109 RESID 6 (I): CB 37.945 37.945 37.977 -0.032 RESID 7 (A): N 125.217 125.217 122.239 2.978 RESID 7 (A): HA 3.703 3.703 4.066 -0.363 RESID 7 (A): C 179.191 179.191 179.316 -0.125 RESID 7 (A): CA 54.860 54.860 55.356 -0.496 RESID 7 (A): CB 15.957 15.957 18.423 -2.466 RESID 8 (Q): N 115.811 115.811 117.067 -1.256 RESID 8 (Q): HA 3.837 3.837 3.522 0.315 RESID 8 (Q): C 178.863 178.863 178.449 0.414 RESID 8 (Q): CA 58.629 58.629 58.839 -0.210 RESID 8 (Q): CB 27.625 27.625 28.209 -0.584 RESID 9 (Q): N 119.722 119.722 118.047 1.675 RESID 9 (Q): HA 3.991 3.991 4.194 -0.203 RESID 9 (Q): C 179.015 179.015 178.440 0.575 RESID 9 (Q): CA 58.499 58.499 57.861 0.638 RESID 9 (Q): CB 27.823 27.823 28.439 -0.616 RESID 10 (T): N 117.989 117.989 117.347 0.642 RESID 10 (T): HA 3.624 3.624 4.283 -0.659 RESID 10 (T): C 175.424 175.424 176.106 -0.682 RESID 10 (T): CA 66.689 66.689 66.080 0.609 RESID 10 (T): CB 67.309 67.309 68.745 -1.436 RESID 11 (A): N 124.197 124.197 124.199 -0.002 RESID 11 (A): HA 3.954 3.954 3.982 -0.028 RESID 11 (A): C 180.261 180.261 178.972 1.289 RESID 11 (A): CA 55.441 55.441 56.031 -0.590 RESID 11 (A): CB 17.787 17.787 18.193 -0.406 RESID 12 (Q): N 116.534 116.534 117.264 -0.730 RESID 12 (Q): HA 3.894 3.894 3.998 -0.103 RESID 12 (Q): C 178.687 178.687 178.016 0.671 RESID 12 (Q): CA 58.094 58.094 58.370 -0.276 RESID 12 (Q): CB 27.890 27.890 28.679 -0.789 RESID 13 (E): N 121.695 121.695 119.791 1.904 RESID 13 (E): HA 3.652 3.652 3.758 -0.106 RESID 13 (E): C 178.191 178.191 178.259 -0.068 RESID 13 (E): CA 58.995 58.995 58.997 -0.002 RESID 13 (E): CB 28.219 28.219 29.715 -1.496 RESID 14 (V): N 119.210 119.210 119.742 -0.532 RESID 14 (V): HA 2.817 2.817 3.778 -0.961 RESID 14 (V): C 177.157 177.157 178.020 -0.863 RESID 14 (V): CA 65.978 65.978 64.849 1.129 RESID 14 (V): CB 30.934 30.934 31.948 -1.014 RESID 15 (L): N 121.125 121.125 120.877 0.248 RESID 15 (L): HA 3.663 3.663 4.155 -0.492 RESID 15 (L): C 179.097 179.097 177.815 1.282 RESID 15 (L): CA 57.935 57.935 57.300 0.635 RESID 15 (L): CB 40.898 40.898 41.817 -0.919 RESID 16 (G): N 104.873 104.873 104.540 0.333 RESID 16 (G): C 177.490 177.490 175.611 1.879 RESID 16 (G): CA 46.669 46.669 46.634 0.035 RESID 17 (Y): N 122.752 122.752 118.119 4.633 RESID 17 (Y): HA 4.587 4.587 4.269 0.318 RESID 17 (Y): C 178.789 178.789 176.168 2.621 RESID 17 (Y): CA 56.815 56.815 59.367 -2.552 RESID 17 (Y): CB 34.182 34.182 37.705 -3.523 RESID 18 (N): N 115.698 115.698 116.329 -0.631 RESID 18 (N): HA 4.481 4.481 5.089 -0.608 RESID 18 (N): C 175.851 175.851 176.088 -0.237 RESID 18 (N): CA 55.948 55.948 54.816 1.132 RESID 18 (N): CB 39.822 39.822 38.362 1.460 RESID 19 (R): N 114.982 114.982 116.387 -1.405 RESID 19 (R): HA 4.146 4.146 4.506 -0.360 RESID 19 (R): C 175.244 175.244 175.465 -0.221 RESID 19 (R): CA 55.981 55.981 56.140 -0.159 RESID 19 (R): CB 30.491 30.491 31.767 -1.276 RESID 20 (D): N 120.303 120.303 121.079 -0.776 RESID 20 (D): HA 4.684 4.684 4.759 -0.075 RESID 20 (D): C 176.870 176.870 175.181 1.689 RESID 20 (D): CA 52.969 52.969 54.139 -1.171 RESID 20 (D): CB 39.905 39.905 42.627 -2.721 RESID 21 (T): N 116.502 116.502 115.503 0.999 RESID 21 (T): HA 4.667 4.667 3.787 0.880 RESID 21 (T): C 175.068 175.068 172.852 2.216 RESID 21 (T): CA 61.135 61.135 60.691 0.444 RESID 21 (T): CB 68.622 68.622 70.183 -1.561 RESID 22 (S): N 119.005 119.005 120.525 -1.520 RESID 22 (S): HA 4.865 4.865 4.473 0.392 RESID 22 (S): C 173.891 173.891 174.867 -0.976 RESID 22 (S): CA 57.432 57.432 57.470 -0.038 RESID 22 (S): CB 65.304 65.304 63.853 1.451 RESID 23 (G): N 109.247 109.247 112.185 -2.938 RESID 23 (G): C 174.150 174.150 173.371 0.779 RESID 23 (G): CA 45.737 45.737 44.956 0.781 RESID 24 (W): N 120.504 120.504 122.489 -1.985 RESID 24 (W): HA 4.270 4.270 5.428 -1.158 RESID 24 (W): C 176.024 176.024 174.395 1.629 RESID 24 (W): CA 56.522 56.522 52.568 3.954 RESID 24 (W): CB 29.949 29.949 31.422 -1.473 RESID 25 (K): N 124.399 124.399 120.530 3.869 RESID 25 (K): HA 4.502 4.502 4.609 -0.107 RESID 25 (K): C 176.084 176.084 174.186 1.898 RESID 25 (K): CA 54.223 54.223 55.495 -1.272 RESID 25 (K): CB 33.853 33.853 36.589 -2.736 RESID 26 (V): N 126.821 126.821 126.926 -0.105 RESID 26 (V): HA 3.973 3.973 3.921 0.052 RESID 26 (V): C 176.604 176.604 175.666 0.938 RESID 26 (V): CA 64.412 64.412 63.447 0.965 RESID 26 (V): CB 31.115 31.115 31.455 -0.340 RESID 27 (V): N 124.356 124.356 128.510 -4.154 RESID 27 (V): HA 4.462 4.462 4.232 0.230 RESID 27 (V): C 175.963 175.963 174.979 0.984 RESID 27 (V): CA 61.863 61.863 62.477 -0.614 RESID 27 (V): CB 33.011 33.011 32.784 0.227 RESID 28 (K): N 120.454 120.454 119.661 0.793 RESID 28 (K): HA 4.407 4.407 4.583 -0.176 RESID 28 (K): C 173.212 173.212 174.101 -0.889 RESID 28 (K): CA 56.598 56.598 55.371 1.227 RESID 28 (K): CB 35.983 35.983 35.449 0.534 RESID 29 (T): N 120.504 120.504 113.647 6.857 RESID 29 (T): HA 5.244 5.244 4.923 0.321 RESID 29 (T): C 174.018 174.018 173.309 0.709 RESID 29 (T): CA 59.868 59.868 60.203 -0.335 RESID 29 (T): CB 70.256 70.256 71.087 -0.831 RESID 30 (S): N 120.172 120.172 119.475 0.697 RESID 30 (S): HA 4.659 4.659 4.652 0.007 RESID 30 (S): C 173.559 173.559 174.784 -1.225 RESID 30 (S): CA 57.151 57.151 58.017 -0.866 RESID 30 (S): CB 64.401 64.401 64.176 0.225 RESID 31 (K): N 124.389 124.389 119.552 4.837 RESID 31 (K): HA 4.402 4.402 4.468 -0.066 RESID 31 (K): CA 57.077 57.077 56.812 0.265 RESID 31 (K): CB 29.046 29.046 32.562 -3.516 RESID 32 (K): HA 3.746 3.746 4.417 -0.671 RESID 32 (K): C 175.741 175.741 173.892 1.849 RESID 32 (K): CA 57.253 57.253 56.514 0.739 RESID 32 (K): CB 29.089 29.089 33.139 -4.050 RESID 33 (I): N 124.429 124.429 112.032 12.397 RESID 33 (I): HA 4.664 4.664 5.052 -0.388 RESID 33 (I): C 175.558 175.558 173.958 1.600 RESID 33 (I): CA 59.961 59.961 59.321 0.640 RESID 33 (I): CB 38.530 38.530 42.334 -3.804 RESID 34 (T): N 120.542 120.542 117.294 3.248 RESID 34 (T): HA 4.946 4.946 4.709 0.237 RESID 34 (T): C 173.716 173.716 173.171 0.545 RESID 34 (T): CA 61.772 61.772 61.849 -0.077 RESID 34 (T): CB 70.808 70.808 71.116 -0.308 RESID 35 (V): N 127.355 127.355 128.775 -1.420 RESID 35 (V): HA 4.914 4.914 4.865 0.049 RESID 35 (V): C 174.900 174.900 174.732 0.168 RESID 35 (V): CA 60.669 60.669 60.207 0.462 RESID 35 (V): CB 33.014 33.014 31.458 1.556 RESID 36 (S): N 123.669 123.669 124.201 -0.532 RESID 36 (S): HA 5.852 5.852 4.807 1.045 RESID 36 (S): C 172.609 172.609 173.023 -0.414 RESID 36 (S): CA 56.620 56.620 56.802 -0.182 RESID 36 (S): CB 66.104 66.104 63.183 2.921 RESID 37 (S): N 115.683 115.683 121.557 -5.874 RESID 37 (S): HA 5.822 5.822 4.403 1.419 RESID 37 (S): C 173.183 173.183 173.485 -0.302 RESID 37 (S): CA 56.845 56.845 57.337 -0.492 RESID 37 (S): CB 67.888 67.888 63.698 4.190 RESID 38 (K): N 117.976 117.976 129.210 -11.234 RESID 38 (K): HA 4.290 4.290 4.719 -0.429 RESID 38 (K): C 173.875 173.875 174.564 -0.689 RESID 38 (K): CA 54.917 54.917 55.074 -0.157 RESID 38 (K): CB 34.697 34.697 35.230 -0.533 RESID 39 (A): N 122.788 122.788 119.801 2.987 RESID 39 (A): HA 4.139 4.139 4.478 -0.339 RESID 39 (A): C 178.207 178.207 175.852 2.355 RESID 39 (A): CA 52.492 52.492 51.916 0.576 RESID 39 (A): CB 17.512 17.512 20.561 -3.049 RESID 40 (S): N 115.317 115.317 117.910 -2.593 RESID 40 (S): HA 3.991 3.991 4.539 -0.548 RESID 40 (S): C 175.788 175.788 175.571 0.217 RESID 40 (S): CA 57.766 57.766 58.600 -0.834 RESID 40 (S): CB 62.928 62.928 65.356 -2.428 RESID 41 (R): N 124.352 124.352 119.744 4.608 RESID 41 (R): HA 4.332 4.332 3.919 0.413 RESID 41 (R): C 176.820 176.820 176.600 0.220 RESID 41 (R): CA 55.609 55.609 58.020 -2.411 RESID 41 (R): CB 29.732 29.732 29.221 0.510 RESID 42 (K): N 117.484 117.484 117.035 0.449 RESID 42 (K): HA 4.138 4.138 4.139 -0.001 RESID 42 (K): C 174.695 174.695 176.779 -2.084 RESID 42 (K): CA 54.752 54.752 58.206 -3.454 RESID 42 (K): CB 32.317 32.317 32.140 0.177 RESID 43 (F): N 115.567 115.567 114.629 0.938 RESID 43 (F): HA 4.480 4.480 4.419 0.061 RESID 43 (F): C 172.238 172.238 175.554 -3.316 RESID 43 (F): CA 54.147 54.147 59.185 -5.038 RESID 43 (F): CB 38.506 38.506 39.249 -0.743 RESID 44 (H): N 118.366 118.366 120.279 -1.913 RESID 44 (H): HA 4.657 4.657 4.303 0.353 RESID 44 (H): C 173.209 173.209 175.918 -2.709 RESID 44 (H): CA 54.180 54.180 58.307 -4.127 RESID 44 (H): CB 27.387 27.387 31.380 -3.993 RESID 45 (G): N 113.131 113.131 104.466 8.665 RESID 45 (G): C 170.998 170.998 172.480 -1.482 RESID 45 (G): CA 44.204 44.204 45.867 -1.663 RESID 46 (N): N 117.871 117.871 119.726 -1.855 RESID 46 (N): HA 4.936 4.936 4.960 -0.024 RESID 46 (N): C 172.941 172.941 174.131 -1.190 RESID 46 (N): CA 52.825 52.825 53.340 -0.515 RESID 46 (N): CB 40.700 40.700 40.442 0.258 RESID 47 (L): N 122.499 122.499 121.377 1.122 RESID 47 (L): HA 4.798 4.798 5.124 -0.326 RESID 47 (L): C 174.649 174.649 174.588 0.061 RESID 47 (L): CA 53.634 53.634 54.318 -0.684 RESID 47 (L): CB 42.959 42.959 45.654 -2.695 RESID 48 (Y): N 123.099 123.099 123.309 -0.210 RESID 48 (Y): HA 5.307 5.307 5.379 -0.072 RESID 48 (Y): C 174.407 174.407 174.353 0.054 RESID 48 (Y): CA 57.407 57.407 56.398 1.009 RESID 48 (Y): CB 42.205 42.205 41.493 0.712 RESID 49 (R): N 121.786 121.786 125.204 -3.418 RESID 49 (R): HA 4.892 4.892 4.863 0.029 RESID 49 (R): C 174.594 174.594 174.056 0.538 RESID 49 (R): CA 53.395 53.395 54.398 -1.003 RESID 49 (R): CB 33.130 33.130 31.951 1.179 RESID 50 (V): N 129.112 129.112 126.734 2.378 RESID 50 (V): HA 5.176 5.176 4.913 0.263 RESID 50 (V): C 173.153 173.153 173.499 -0.346 RESID 50 (V): CA 59.039 59.039 60.158 -1.119 RESID 50 (V): CB 33.643 33.643 34.161 -0.518 RESID 51 (E): N 125.509 125.509 129.978 -4.469 RESID 51 (E): HA 5.616 5.616 5.569 0.047 RESID 51 (E): C 174.947 174.947 174.706 0.241 RESID 51 (E): CA 53.530 53.530 54.229 -0.699 RESID 51 (E): CB 34.069 34.069 33.852 0.217 RESID 52 (G): N 108.717 108.717 112.025 -3.308 RESID 52 (G): C 170.020 170.020 172.137 -2.117 RESID 52 (G): CA 44.267 44.267 44.491 -0.224 RESID 53 (I): N 119.599 119.599 121.911 -2.312 RESID 53 (I): HA 4.916 4.916 4.854 0.062 RESID 53 (I): C 176.261 176.261 175.365 0.896 RESID 53 (I): CA 58.666 58.666 61.222 -2.556 RESID 53 (I): CB 38.514 38.514 39.145 -0.631 RESID 54 (I): N 126.831 126.831 128.387 -1.556 RESID 54 (I): HA 4.562 4.562 4.477 0.085 RESID 54 (I): CA 54.774 54.774 58.147 -3.373 RESID 54 (I): CB 39.352 39.352 39.303 0.049 RESID 55 (P): C 173.631 173.631 175.708 -2.077 RESID 55 (P): CA 62.024 62.024 62.574 -0.550 RESID 55 (P): CB 26.734 26.734 29.991 -3.257 RESID 56 (E): N 122.765 122.765 120.388 2.377 RESID 56 (E): HA 4.528 4.528 4.410 0.118 RESID 56 (E): C 174.166 174.166 174.426 -0.260 RESID 56 (E): CA 53.885 53.885 54.163 -0.278 RESID 56 (E): CB 33.707 33.707 32.323 1.384 RESID 57 (S): N 119.748 119.748 115.320 4.428 RESID 57 (S): HA 4.144 4.144 4.704 -0.560 RESID 57 (S): CA 56.583 56.583 56.953 -0.369 RESID 57 (S): CB 62.633 62.633 62.861 -0.228 RESID 58 (P): C 179.614 179.614 177.568 2.046 RESID 58 (P): CA 65.360 65.360 65.113 0.247 RESID 58 (P): CB 30.461 30.461 31.495 -1.034 RESID 59 (A): N 120.864 120.864 120.801 0.063 RESID 59 (A): HA 4.519 4.519 4.106 0.413 RESID 59 (A): C 179.421 179.421 179.501 -0.080 RESID 59 (A): CA 54.970 54.970 54.765 0.205 RESID 59 (A): CB 18.206 18.206 18.611 -0.405 RESID 60 (K): N 119.663 119.663 119.325 0.338 RESID 60 (K): HA 3.876 3.876 4.060 -0.184 RESID 60 (K): C 179.075 179.075 178.757 0.318 RESID 60 (K): CA 58.527 58.527 58.617 -0.090 RESID 60 (K): CB 31.790 31.790 32.238 -0.448 RESID 61 (L): N 120.274 120.274 119.961 0.313 RESID 61 (L): HA 4.395 4.395 4.517 -0.122 RESID 61 (L): C 177.429 177.429 178.293 -0.864 RESID 61 (L): CA 56.969 56.969 58.392 -1.423 RESID 61 (L): CB 41.168 41.168 41.971 -0.803 RESID 62 (S): N 112.635 112.635 111.256 1.379 RESID 62 (S): HA 3.967 3.967 4.115 -0.148 RESID 62 (S): C 175.145 175.145 175.216 -0.071 RESID 62 (S): CA 61.731 61.731 60.205 1.526 RESID 62 (S): CB 63.288 63.288 62.481 0.806 RESID 63 (D): N 121.374 121.374 120.106 1.268 RESID 63 (D): HA 4.393 4.393 4.376 0.017 RESID 63 (D): C 177.564 177.564 176.955 0.609 RESID 63 (D): CA 57.802 57.802 55.738 2.064 RESID 63 (D): CB 41.339 41.339 41.394 -0.055 RESID 64 (F): N 119.423 119.423 116.563 2.860 RESID 64 (F): HA 3.864 3.864 3.920 -0.056 RESID 64 (F): C 176.624 176.624 176.756 -0.132 RESID 64 (F): CA 60.486 60.486 58.792 1.694 RESID 64 (F): CB 39.444 39.444 39.236 0.208 RESID 65 (L): N 115.895 115.895 116.173 -0.278 RESID 65 (L): HA 3.881 3.881 4.328 -0.447 RESID 65 (L): C 177.118 177.118 176.530 0.588 RESID 65 (L): CA 55.675 55.675 53.459 2.216 RESID 65 (L): CB 42.014 42.014 39.793 2.221 RESID 66 (Y): N 120.553 120.553 120.672 -0.119 RESID 66 (Y): HA 4.283 4.283 3.922 0.361 RESID 66 (Y): C 176.452 176.452 174.755 1.697 RESID 66 (Y): CA 59.331 59.331 60.432 -1.101 RESID 66 (Y): CB 40.722 40.722 39.380 1.343 RESID 67 (Q): N 115.881 115.881 113.493 2.388 RESID 67 (Q): HA 3.934 3.934 3.783 0.151 RESID 67 (Q): C 177.130 177.130 174.110 3.020 RESID 67 (Q): CA 55.503 55.503 54.748 0.755 RESID 67 (Q): CB 27.959 27.959 28.783 -0.824 RESID 68 (T): N 110.296 110.296 114.922 -4.626 RESID 68 (T): HA 4.292 4.292 3.999 0.293 RESID 68 (T): C 177.759 177.759 174.605 3.154 RESID 68 (T): CA 62.585 62.585 63.096 -0.511 RESID 68 (T): CB 68.860 68.860 68.317 0.543 RESID 69 (G): N 109.779 109.779 108.538 1.241 RESID 69 (G): C 174.517 174.517 174.029 0.488 RESID 69 (G): CA 47.352 47.352 46.363 0.989 RESID 70 (D): N 117.895 117.895 116.156 1.739 RESID 70 (D): HA 4.838 4.838 4.403 0.435 RESID 70 (D): C 176.997 176.997 177.043 -0.046 RESID 70 (D): CA 53.570 53.570 54.645 -1.075 RESID 70 (D): CB 41.634 41.634 38.830 2.804 RESID 71 (R): N 122.868 122.868 119.864 3.004 RESID 71 (R): HA 4.875 4.875 2.962 1.913 RESID 71 (R): C 176.407 176.407 176.357 0.050 RESID 71 (R): CA 57.751 57.751 57.813 -0.062 RESID 71 (R): CB 29.873 29.873 28.682 1.191 RESID 72 (I): N 108.545 108.545 110.260 -1.715 RESID 72 (I): HA 3.631 3.631 3.998 -0.367 RESID 72 (I): C 176.399 176.399 176.032 0.367 RESID 72 (I): CA 61.770 61.770 62.189 -0.419 RESID 72 (I): CB 36.540 36.540 37.390 -0.850 RESID 73 (T): N 114.002 114.002 114.312 -0.310 RESID 73 (T): HA 3.919 3.919 4.258 -0.339 RESID 73 (T): C 174.606 174.606 175.321 -0.715 RESID 73 (T): CA 64.444 64.444 64.568 -0.124 RESID 73 (T): CB 68.375 68.375 69.925 -1.550 RESID 74 (W): N 114.518 114.518 118.931 -4.413 RESID 74 (W): HA 4.808 4.808 5.070 -0.262 RESID 74 (W): C 175.546 175.546 174.875 0.671 RESID 74 (W): CA 54.686 54.686 56.403 -1.717 RESID 74 (W): CB 30.692 30.692 29.889 0.803 RESID 75 (D): N 123.005 123.005 120.601 2.404 RESID 75 (D): HA 4.153 4.153 4.618 -0.465 RESID 75 (D): C 175.117 175.117 176.007 -0.890 RESID 75 (D): CA 52.234 52.234 54.775 -2.541 RESID 75 (D): CB 37.218 37.218 43.087 -5.869 RESID 76 (K): N 120.168 120.168 117.561 2.607 RESID 76 (K): HA 4.135 4.135 4.623 -0.488 RESID 76 (K): C 176.794 176.794 176.801 -0.007 RESID 76 (K): CA 55.499 55.499 56.054 -0.555 RESID 76 (K): CB 31.013 31.013 33.879 -2.866 RESID 77 (S): N 114.046 114.046 113.781 0.265 RESID 77 (S): HA 4.265 4.265 4.801 -0.536 RESID 77 (S): C 173.582 173.582 173.442 0.140 RESID 77 (S): CA 59.743 59.743 58.223 1.520 RESID 77 (S): CB 63.740 63.740 65.168 -1.428 RESID 78 (L): N 119.968 119.968 121.557 -1.589 RESID 78 (L): HA 4.667 4.667 4.541 0.126 RESID 78 (L): C 175.475 175.475 176.235 -0.760 RESID 78 (L): CA 53.478 53.478 54.597 -1.119 RESID 78 (L): CB 44.631 44.631 43.689 0.942 RESID 79 (Q): N 115.931 115.931 119.883 -3.952 RESID 79 (Q): HA 4.392 4.392 4.483 -0.091 RESID 79 (Q): C 175.220 175.220 175.215 0.005 RESID 79 (Q): CA 56.317 56.317 56.098 0.219 RESID 79 (Q): CB 31.409 31.409 32.064 -0.655 RESID 80 (V): N 118.138 118.138 118.170 -0.032 RESID 80 (V): HA 3.987 3.987 4.247 -0.260 RESID 80 (V): C 173.205 173.205 173.745 -0.540 RESID 80 (V): CA 61.277 61.277 61.191 0.086 RESID 80 (V): CB 37.170 37.170 34.725 2.445 RESID 81 (Y): N 128.849 128.849 128.847 0.002 RESID 81 (Y): HA 4.662 4.662 5.208 -0.546 RESID 81 (Y): C 172.310 172.310 174.078 -1.768 RESID 81 (Y): CA 58.316 58.316 56.033 2.283 RESID 81 (Y): CB 38.789 38.789 40.799 -2.010 RESID 82 (N): N 121.701 121.701 124.751 -3.050 RESID 82 (N): HA 5.040 5.040 4.625 0.415 RESID 82 (N): C 173.823 173.823 173.154 0.669 RESID 82 (N): CA 50.592 50.592 51.874 -1.282 RESID 82 (N): CB 41.113 41.113 42.210 -1.097 RESID 83 (M): N 124.666 124.666 124.896 -0.230 RESID 83 (M): HA 4.677 4.677 3.980 0.697 RESID 83 (M): C 175.280 175.280 176.583 -1.303 RESID 83 (M): CA 55.918 55.918 56.529 -0.611 RESID 83 (M): CB 31.103 31.103 31.872 -0.769 RESID 84 (V): N 120.486 120.486 124.259 -3.773 RESID 84 (V): HA 4.378 4.378 4.071 0.307 RESID 84 (V): C 175.646 175.646 176.494 -0.848 RESID 84 (V): CA 61.463 61.463 63.462 -1.999 RESID 84 (V): CB 32.106 32.106 32.409 -0.303 RESID 85 (H): N 119.123 119.123 120.183 -1.060 RESID 85 (H): HA 4.504 4.504 4.761 -0.258 RESID 85 (H): C 172.377 172.377 173.658 -1.281 RESID 85 (H): CA 56.983 56.983 55.145 1.838 RESID 85 (H): CB 32.759 32.759 31.719 1.040 RESID 86 (R): N 130.951 130.951 126.734 4.217 RESID 86 (R): HA 4.284 4.284 4.197 0.087 RESID 86 (R): C 174.136 174.136 175.577 -1.441 RESID 86 (R): CA 55.936 55.936 56.269 -0.333 RESID 86 (R): CB 29.547 29.547 30.736 -1.189 RESID 87 (I): N 128.363 128.363 122.271 6.092 RESID 87 (I): HA 3.873 3.873 4.308 -0.435 RESID 87 (I): C 175.677 175.677 176.524 -0.847 RESID 87 (I): CA 63.172 63.172 61.345 1.827 RESID 87 (I): CB 38.594 38.594 38.523 0.071 RESID 88 (D): N 116.735 116.735 119.846 -3.111 RESID 88 (D): HA 4.514 4.514 4.812 -0.298 RESID 88 (D): CA 53.431 53.431 53.316 0.115 RESID 88 (D): CB 39.982 39.982 42.486 -2.504 RESID 89 (S): HA 4.165 4.165 4.451 -0.286 RESID 89 (S): C 174.905 174.905 174.116 0.789 RESID 89 (S): CA 61.560 61.560 59.521 2.039 RESID 89 (S): CB 63.238 63.238 63.110 0.128 RESID 90 (D): N 121.157 121.157 117.394 3.763 RESID 90 (D): HA 4.893 4.893 4.891 0.002 RESID 90 (D): C 174.653 174.653 174.511 0.142 RESID 90 (D): CA 54.794 54.794 54.019 0.775 RESID 90 (D): CB 43.415 43.415 42.656 0.759 RESID 91 (T): N 114.317 114.317 113.368 0.949 RESID 91 (T): HA 5.866 5.866 5.267 0.599 RESID 91 (T): C 174.424 174.424 172.806 1.618 RESID 91 (T): CA 61.596 61.596 60.920 0.676 RESID 91 (T): CB 68.970 68.970 70.565 -1.595 RESID 92 (F): N 124.215 124.215 124.712 -0.497 RESID 92 (F): HA 4.934 4.934 4.920 0.014 RESID 92 (F): C 170.565 170.565 173.963 -3.398 RESID 92 (F): CA 56.119 56.119 56.040 0.079 RESID 92 (F): CB 41.015 41.015 43.795 -2.780 RESID 93 (I): N 118.597 118.597 117.998 0.599 RESID 93 (I): HA 4.807 4.807 4.695 0.112 RESID 93 (I): C 174.565 174.565 174.678 -0.113 RESID 93 (I): CA 57.936 57.936 60.257 -2.321 RESID 93 (I): CB 36.938 36.938 40.719 -3.781 RESID 94 (C): N 130.103 130.103 126.880 3.223 RESID 94 (C): HA 5.034 5.034 4.978 0.056 RESID 94 (C): C 172.476 172.476 173.668 -1.192 RESID 94 (C): CA 55.248 55.248 58.388 -3.140 RESID 94 (C): CB 31.075 31.075 29.407 1.668 RESID 95 (H): N 128.284 128.284 128.263 0.021 RESID 95 (H): HA 5.569 5.569 5.540 0.029 RESID 95 (H): C 173.386 173.386 174.248 -0.862 RESID 95 (H): CA 52.498 52.498 54.301 -1.803 RESID 95 (H): CB 34.160 34.160 29.326 4.834 RESID 96 (T): N 124.458 124.458 125.197 -0.739 RESID 96 (T): HA 4.827 4.827 4.897 -0.070 RESID 96 (T): C 174.121 174.121 173.612 0.509 RESID 96 (T): CA 61.040 61.040 61.689 -0.649 RESID 96 (T): CB 70.662 70.662 70.680 -0.018 RESID 97 (I): N 122.996 122.996 128.738 -5.742 RESID 97 (I): HA 4.515 4.515 4.449 0.066 RESID 97 (I): C 177.083 177.083 175.868 1.215 RESID 97 (I): CA 60.245 60.245 59.584 0.661 RESID 97 (I): CB 40.306 40.306 37.078 3.228 RESID 98 (T): N 120.193 120.193 122.736 -2.543 RESID 98 (T): HA 4.638 4.638 4.917 -0.279 RESID 98 (T): C 174.673 174.673 174.403 0.270 RESID 98 (T): CA 62.118 62.118 60.790 1.328 RESID 98 (T): CB 70.283 70.283 70.549 -0.266 RESID 99 (Q): N 116.025 116.025 122.649 -6.624 RESID 99 (Q): HA 4.285 4.285 4.550 -0.265 RESID 99 (Q): C 175.903 175.903 175.674 0.229 RESID 99 (Q): CA 55.308 55.308 54.473 0.835 RESID 99 (Q): CB 28.375 28.375 30.510 -2.135 RESID 100 (S): N 115.526 115.526 117.768 -2.242 RESID 100 (S): HA 4.198 4.198 4.513 -0.315 RESID 100 (S): C 174.014 174.014 173.956 0.058 RESID 100 (S): CA 58.264 58.264 57.563 0.701 RESID 100 (S): CB 63.736 63.736 62.570 1.166 RESID 101 (F): N 121.309 121.309 122.326 -1.017 RESID 101 (F): HA 4.681 4.681 4.604 0.077 RESID 101 (F): C 175.259 175.259 174.087 1.172 RESID 101 (F): CA 56.171 56.171 56.595 -0.424 RESID 101 (F): CB 40.649 40.649 37.286 3.363 RESID 102 (A): N 123.242 123.242 126.966 -3.724 RESID 102 (A): HA 4.118 4.118 4.221 -0.103 RESID 102 (A): C 178.263 178.263 177.596 0.667 RESID 102 (A): CA 52.884 52.884 52.526 0.358 RESID 102 (A): CB 17.814 17.814 18.942 -1.128 RESID 103 (V): N 119.609 119.609 116.330 3.279 RESID 103 (V): HA 3.634 3.634 3.591 0.043 RESID 103 (V): C 176.103 176.103 175.895 0.208 RESID 103 (V): CA 62.671 62.671 65.354 -2.683 RESID 103 (V): CB 30.424 30.424 30.778 -0.354 RESID 104 (G): N 110.018 110.018 102.500 7.518 RESID 104 (G): C 174.127 174.127 175.447 -1.320 RESID 104 (G): CA 44.724 44.724 45.600 -0.876 RESID 105 (S): N 115.066 115.066 117.973 -2.907 RESID 105 (S): HA 4.143 4.143 4.228 -0.085 RESID 105 (S): C 174.142 174.142 174.734 -0.592 RESID 105 (S): CA 59.031 59.031 61.247 -2.216 RESID 105 (S): CB 62.920 62.920 63.374 -0.454 RESID 106 (I): N 121.510 121.510 122.412 -0.902 RESID 106 (I): HA 4.144 4.144 3.968 0.176 RESID 106 (I): C 175.253 175.253 174.885 0.368 RESID 106 (I): CA 60.849 60.849 61.198 -0.349 RESID 106 (I): CB 38.332 38.332 37.317 1.015 RESID 107 (S): N 122.966 122.966 124.168 -1.202 RESID 107 (S): HA 4.490 4.490 4.449 0.041 RESID 107 (S): CA 57.708 57.708 56.364 1.344 RESID 107 (S): CB 61.737 61.737 62.410 -0.673 RESID 108 (P): HA 4.453 4.453 4.326 0.127 RESID 108 (P): C 170.083 170.083 175.939 -5.856 RESID 108 (P): CA 64.208 64.208 63.493 0.715 RESID 108 (P): CB 31.576 31.576 31.623 -0.047 RESID 109 (R): N 125.119 125.119 123.991 1.128 RESID 109 (R): HA 3.884 3.884 4.475 -0.591 RESID 109 (R): C 175.759 175.759 174.177 1.582 RESID 109 (R): CA 52.507 52.507 54.955 -2.448 RESID 109 (R): CB 35.416 35.416 33.336 2.080 RESID 110 (D): N 116.862 116.862 122.180 -5.318 RESID 110 (D): HA 5.446 5.446 4.963 0.483 RESID 110 (D): C 173.021 173.021 174.533 -1.512 RESID 110 (D): CA 50.665 50.665 53.097 -2.432 RESID 110 (D): CB 45.168 45.168 43.559 1.609 RESID 111 (F): N 113.819 113.819 125.279 -11.460 RESID 111 (F): HA 4.794 4.794 4.824 -0.030 RESID 111 (F): C 174.977 174.977 175.013 -0.036 RESID 111 (F): CA 56.057 56.057 56.199 -0.142 RESID 111 (F): CB 43.518 43.518 41.538 1.980 RESID 112 (I): N 123.640 123.640 124.580 -0.940 RESID 112 (I): HA 4.963 4.963 4.755 0.208 RESID 112 (I): C 173.909 173.909 174.381 -0.472 RESID 112 (I): CA 57.348 57.348 59.205 -1.857 RESID 112 (I): CB 37.257 37.257 37.795 -0.538 RESID 113 (D): N 122.567 122.567 124.508 -1.941 RESID 113 (D): HA 5.307 5.307 4.876 0.431 RESID 113 (D): C 173.411 173.411 175.582 -2.171 RESID 113 (D): CA 52.060 52.060 54.429 -2.369 RESID 113 (D): CB 44.810 44.810 41.631 3.179 RESID 114 (L): N 123.507 123.507 128.744 -5.237 RESID 114 (L): HA 4.450 4.450 4.599 -0.149 RESID 114 (L): C 174.315 174.315 175.080 -0.765 RESID 114 (L): CA 53.454 53.454 55.233 -1.778 RESID 114 (L): CB 44.149 44.149 42.883 1.266 RESID 115 (V): N 130.569 130.569 128.236 2.333 RESID 115 (V): HA 4.400 4.400 5.133 -0.733 RESID 115 (V): C 173.296 173.296 173.324 -0.028 RESID 115 (V): CA 61.470 61.470 59.457 2.013 RESID 115 (V): CB 32.174 32.174 34.792 -2.618 RESID 116 (Y): N 126.918 126.918 131.174 -4.256 RESID 116 (Y): HA 6.164 6.164 5.375 0.789 RESID 116 (Y): C 173.673 173.673 173.939 -0.266 RESID 116 (Y): CA 53.935 53.935 55.340 -1.405 RESID 116 (Y): CB 43.076 43.076 40.763 2.313 RESID 117 (I): N 126.112 126.112 129.910 -3.798 RESID 117 (I): HA 5.021 5.021 4.613 0.408 RESID 117 (I): CA 57.189 57.189 60.578 -3.389 RESID 117 (I): CB 40.943 40.943 38.056 2.887 RESID 118 (K): HA 3.780 3.780 4.349 -0.569 RESID 118 (K): C 173.257 173.257 174.383 -1.126 RESID 118 (K): CA 54.140 54.140 54.200 -0.060 RESID 118 (K): CB 35.249 35.249 35.866 -0.617 RESID 119 (R): N 125.399 125.399 125.816 -0.417 RESID 119 (R): HA 4.804 4.804 5.185 -0.381 RESID 119 (R): C 175.845 175.845 175.990 -0.145 RESID 119 (R): CA 54.840 54.840 54.379 0.461 RESID 119 (R): CB 29.686 29.686 30.641 -0.955 RESID 120 (Y): N 122.871 122.871 125.085 -2.214 RESID 120 (Y): HA 4.501 4.501 4.404 0.097 RESID 120 (Y): C 175.827 175.827 175.644 0.183 RESID 120 (Y): CA 57.006 57.006 57.274 -0.268 RESID 120 (Y): CB 40.326 40.326 37.881 2.445 RESID 121 (E): N 119.532 119.532 126.238 -6.706 RESID 121 (E): HA 4.147 4.147 3.978 0.169 RESID 121 (E): C 176.649 176.649 177.021 -0.372 RESID 121 (E): CA 56.898 56.898 57.374 -0.477 RESID 121 (E): CB 29.281 29.281 28.244 1.037 RESID 122 (G): N 109.404 109.404 113.927 -4.523 RESID 122 (G): C 175.257 175.257 174.117 1.140 RESID 122 (G): CA 45.799 45.799 45.146 0.653 RESID 123 (N): N 112.914 112.914 117.762 -4.848 RESID 123 (N): HA 4.328 4.328 4.849 -0.521 RESID 123 (N): C 171.712 171.712 173.682 -1.970 RESID 123 (N): CA 54.040 54.040 53.768 0.272 RESID 123 (N): CB 36.694 36.694 41.539 -4.845 RESID 124 (M): N 114.896 114.896 116.488 -1.592 RESID 124 (M): HA 5.182 5.182 4.794 0.388 RESID 124 (M): C 173.877 173.877 173.701 0.176 RESID 124 (M): CA 53.750 53.750 55.699 -1.949 RESID 124 (M): CB 34.239 34.239 37.711 -3.472 RESID 125 (N): N 124.535 124.535 121.985 2.550 RESID 125 (N): HA 5.566 5.566 5.127 0.439 RESID 125 (N): C 173.916 173.916 174.105 -0.189 RESID 125 (N): CA 51.420 51.420 53.060 -1.641 RESID 125 (N): CB 42.107 42.107 39.569 2.538 RESID 126 (I): N 120.766 120.766 124.085 -3.319 RESID 126 (I): HA 5.400 5.400 5.273 0.127 RESID 126 (I): C 175.992 175.992 173.713 2.279 RESID 126 (I): CA 60.229 60.229 58.743 1.486 RESID 126 (I): CB 40.568 40.568 41.727 -1.159 RESID 127 (I): N 131.913 131.913 124.358 7.555 RESID 127 (I): HA 5.050 5.050 5.171 -0.121 RESID 127 (I): C 174.799 174.799 174.978 -0.179 RESID 127 (I): CA 59.891 59.891 59.046 0.845 RESID 127 (I): CB 39.772 39.772 39.417 0.355 RESID 128 (S): N 122.400 122.400 123.670 -1.270 RESID 128 (S): HA 5.580 5.580 5.052 0.528 RESID 128 (S): C 172.763 172.763 174.342 -1.579 RESID 128 (S): CA 56.187 56.187 56.705 -0.518 RESID 128 (S): CB 66.656 66.656 64.301 2.355 RESID 129 (S): N 113.947 113.947 122.199 -8.252 RESID 129 (S): HA 5.704 5.704 5.633 0.071 RESID 129 (S): C 172.571 172.571 173.918 -1.347 RESID 129 (S): CA 55.889 55.889 57.243 -1.354 RESID 129 (S): CB 66.425 66.425 66.207 0.218 RESID 130 (K): N 117.050 117.050 124.490 -7.440 RESID 130 (K): HA 3.882 3.882 4.966 -1.084 RESID 130 (K): C 174.646 174.646 176.164 -1.518 RESID 130 (K): CA 55.295 55.295 54.944 0.351 RESID 130 (K): CB 35.341 35.341 36.197 -0.856 RESID 131 (S): N 122.397 122.397 121.307 1.090 RESID 131 (S): HA 4.468 4.468 4.714 -0.246 RESID 131 (S): C 172.284 172.284 174.439 -2.155 RESID 131 (S): CA 59.160 59.160 58.936 0.224 RESID 131 (S): CB 63.528 63.528 62.295 1.233 RESID 132 (V): N 110.802 110.802 124.262 -13.460 RESID 132 (V): HA 4.664 4.664 4.191 0.473 RESID 132 (V): C 174.298 174.298 175.029 -0.731 RESID 132 (V): CA 58.311 58.311 60.883 -2.572 RESID 132 (V): CB 36.268 36.268 35.124 1.144 RESID 133 (D): N 120.638 120.638 128.893 -8.255 RESID 133 (D): HA 4.669 4.669 4.830 -0.161 RESID 133 (D): C 175.097 175.097 175.369 -0.272 RESID 133 (D): CA 53.626 53.626 53.453 0.173 RESID 133 (D): CB 41.293 41.293 40.071 1.222 RESID 134 (F): N 124.955 124.955 122.266 2.689 RESID 134 (F): HA 5.197 5.197 5.172 0.025 RESID 134 (F): CA 53.945 53.945 54.137 -0.192 RESID 134 (F): CB 41.914 41.914 38.703 3.211 RESID 135 (P): HA 4.156 4.156 4.170 -0.014 RESID 135 (P): C 176.345 176.345 177.340 -0.995 RESID 135 (P): CA 64.849 64.849 64.271 0.578 RESID 135 (P): CB 31.656 31.656 32.032 -0.376 RESID 136 (E): N 114.527 114.527 116.180 -1.653 RESID 136 (E): HA 3.775 3.775 4.009 -0.234 RESID 136 (E): C 175.166 175.166 175.995 -0.829 RESID 136 (E): CA 57.898 57.898 57.376 0.522 RESID 136 (E): CB 29.097 29.097 29.585 -0.488 RESID 137 (Y): N 117.394 117.394 117.264 0.130 RESID 137 (Y): HA 4.508 4.508 4.579 -0.071 RESID 137 (Y): CA 55.684 55.684 56.011 -0.327 RESID 137 (Y): CB 39.825 39.825 40.332 -0.507 RESID 139 (P): HA 4.302 4.302 4.477 -0.175 RESID 139 (P): C 175.921 175.921 175.892 0.029 RESID 139 (P): CA 63.487 63.487 62.642 0.846 RESID 139 (P): CB 31.420 31.420 32.922 -1.502 RESID 140 (S): N 120.624 120.624 112.740 7.884 RESID 140 (S): HA 4.801 4.801 4.727 0.074 RESID 140 (S): C 174.609 174.609 175.201 -0.592 RESID 140 (S): CA 56.170 56.170 57.035 -0.865 RESID 140 (S): CB 66.261 66.261 64.354 1.907 RESID 141 (S): N 114.421 114.421 116.421 -2.000 RESID 141 (S): HA 3.930 3.930 4.482 -0.552 RESID 141 (S): C 175.136 175.136 175.174 -0.038 RESID 141 (S): CA 59.248 59.248 60.358 -1.110 RESID 141 (S): CB 62.890 62.890 63.216 -0.326 RESID 142 (N): N 117.111 117.111 118.243 -1.132 RESID 142 (N): HA 4.138 4.138 4.639 -0.501 RESID 142 (N): C 173.560 173.560 173.943 -0.383 RESID 142 (N): CA 54.284 54.284 53.616 0.668 RESID 142 (N): CB 38.419 38.419 39.347 -0.928 RESID 143 (Y): N 113.817 113.817 118.849 -5.032 RESID 143 (Y): HA 4.667 4.667 4.853 -0.186 RESID 143 (Y): C 175.094 175.094 175.480 -0.386 RESID 143 (Y): CA 54.238 54.238 56.345 -2.107 RESID 143 (Y): CB 41.456 41.456 37.868 3.588 RESID 144 (I): N 123.405 123.405 124.161 -0.756 RESID 144 (I): HA 3.986 3.986 4.524 -0.538 RESID 144 (I): C 174.733 174.733 175.092 -0.359 RESID 144 (I): CA 60.407 60.407 58.913 1.494 RESID 144 (I): CB 38.228 38.228 40.142 -1.914 RESID 145 (R): N 129.790 129.790 130.987 -1.197 RESID 145 (R): HA 4.949 4.949 4.663 0.286 RESID 145 (R): C 176.201 176.201 176.891 -0.690 RESID 145 (R): CA 52.885 52.885 56.596 -3.711 RESID 145 (R): CB 26.459 26.459 29.897 -3.438 RESID 146 (G): N 117.026 117.026 114.756 2.270 RESID 146 (G): C 171.220 171.220 174.238 -3.018 RESID 146 (G): CA 43.501 43.501 45.475 -1.974 RESID 147 (Y): N 119.717 119.717 127.477 -7.760 RESID 147 (Y): HA 4.265 4.265 4.441 -0.176 RESID 147 (Y): C 172.951 172.951 174.764 -1.813 RESID 147 (Y): CA 58.658 58.658 57.129 1.529 RESID 147 (Y): CB 42.261 42.261 37.578 4.683 RESID 148 (N): N 126.464 126.464 123.742 2.722 RESID 148 (N): HA 5.002 5.002 4.874 0.128 RESID 148 (N): C 175.217 175.217 175.362 -0.145 RESID 148 (N): CA 52.824 52.824 52.538 0.287 RESID 148 (N): CB 37.764 37.764 38.188 -0.424 RESID 149 (H): N 125.914 125.914 125.939 -0.025 RESID 149 (H): HA 4.493 4.493 4.611 -0.118 RESID 149 (H): CA 57.073 57.073 57.353 -0.280 RESID 149 (H): CB 28.008 28.008 29.291 -1.284 RESID 150 (P): HA 4.006 4.006 4.313 -0.307 RESID 150 (P): C 174.161 174.161 176.059 -1.898 RESID 150 (P): CA 65.224 65.224 64.207 1.017 RESID 150 (P): CB 29.640 29.640 30.086 -0.446 RESID 151 (C): N 118.319 118.319 116.348 1.971 RESID 151 (C): HA 4.915 4.915 4.675 0.240 RESID 151 (C): C 172.580 172.580 174.215 -1.635 RESID 151 (C): CA 55.904 55.904 56.243 -0.339 RESID 151 (C): CB 30.326 30.326 30.899 -0.573 RESID 152 (G): N 104.204 104.204 107.031 -2.827 RESID 152 (G): C 171.543 171.543 172.089 -0.546 RESID 152 (G): CA 45.960 45.960 45.896 0.064 RESID 153 (F): N 117.126 117.126 120.723 -3.597 RESID 153 (F): HA 5.329 5.329 4.817 0.512 RESID 153 (F): C 174.018 174.018 173.381 0.637 RESID 153 (F): CA 55.592 55.592 57.937 -2.345 RESID 153 (F): CB 42.285 42.285 41.767 0.518 RESID 154 (V): N 123.983 123.983 122.286 1.697 RESID 154 (V): HA 4.663 4.663 4.619 0.044 RESID 154 (V): C 175.657 175.657 173.764 1.893 RESID 154 (V): CA 61.516 61.516 59.422 2.094 RESID 154 (V): CB 32.126 32.126 33.438 -1.312 RESID 155 (C): N 125.801 125.801 127.852 -2.051 RESID 155 (C): HA 5.249 5.249 4.995 0.254 RESID 155 (C): C 173.181 173.181 174.568 -1.387 RESID 155 (C): CA 56.088 56.088 58.018 -1.930 RESID 155 (C): CB 29.671 29.671 28.706 0.965 RESID 156 (S): N 118.541 118.541 122.567 -4.026 RESID 156 (S): HA 5.217 5.217 5.158 0.059 RESID 156 (S): CA 56.150 56.150 56.472 -0.322 RESID 156 (S): CB 63.146 63.146 64.311 -1.165 RESID 157 (P): HA 4.787 4.787 4.225 0.562 RESID 157 (P): C 177.207 177.207 176.189 1.018 RESID 157 (P): CA 62.404 62.404 63.722 -1.318 RESID 157 (P): CB 31.574 31.574 31.842 -0.268 RESID 158 (M): N 124.337 124.337 123.397 0.940 RESID 158 (M): HA 4.137 4.137 4.565 -0.428 RESID 158 (M): C 177.137 177.137 178.426 -1.289 RESID 158 (M): CA 55.442 55.442 53.679 1.763 RESID 158 (M): CB 31.358 31.358 33.484 -2.126 RESID 159 (E): N 127.758 127.758 120.724 7.034 RESID 159 (E): HA 3.770 3.770 4.229 -0.459 RESID 159 (E): C 178.075 178.075 177.066 1.009 RESID 159 (E): CA 59.796 59.796 58.596 1.200 RESID 159 (E): CB 28.778 28.778 29.644 -0.866 RESID 160 (E): N 114.635 114.635 118.282 -3.647 RESID 160 (E): HA 4.011 4.011 4.595 -0.584 RESID 160 (E): C 176.361 176.361 176.471 -0.110 RESID 160 (E): CA 57.112 57.112 54.950 2.162 RESID 160 (E): CB 28.931 28.931 28.453 0.478 RESID 161 (N): N 112.561 112.561 120.650 -8.089 RESID 161 (N): HA 4.666 4.666 4.445 0.221 RESID 161 (N): CA 50.668 50.668 57.869 -7.201 RESID 161 (N): CB 37.895 37.895 37.598 0.297 RESID 162 (P): HA 3.656 3.656 4.360 -0.704 RESID 162 (P): C 175.517 175.517 176.300 -0.783 RESID 162 (P): CA 63.654 63.654 64.525 -0.871 RESID 162 (P): CB 31.431 31.431 31.461 -0.030 RESID 163 (A): N 119.302 119.302 119.066 0.236 RESID 163 (A): HA 4.138 4.138 4.278 -0.140 RESID 163 (A): C 175.884 175.884 175.663 0.221 RESID 163 (A): CA 52.124 52.124 52.205 -0.081 RESID 163 (A): CB 18.183 18.183 20.888 -2.705 RESID 164 (Y): N 117.746 117.746 117.015 0.731 RESID 164 (Y): HA 4.903 4.903 4.853 0.050 RESID 164 (Y): C 175.333 175.333 173.533 1.800 RESID 164 (Y): CA 53.047 53.047 57.451 -4.404 RESID 164 (Y): CB 40.030 40.030 41.678 -1.647 RESID 165 (S): N 113.196 113.196 117.375 -4.179 RESID 165 (S): HA 5.198 5.198 4.854 0.344 RESID 165 (S): C 173.920 173.920 172.981 0.939 RESID 165 (S): CA 58.270 58.270 56.730 1.540 RESID 165 (S): CB 66.644 66.644 65.487 1.157 RESID 166 (K): N 124.211 124.211 127.749 -3.538 RESID 166 (K): HA 4.467 4.467 4.513 -0.046 RESID 166 (K): C 174.470 174.470 175.134 -0.664 RESID 166 (K): CA 55.851 55.851 54.507 1.344 RESID 166 (K): CB 32.848 32.848 32.297 0.551 RESID 167 (L): N 129.203 129.203 130.622 -1.419 RESID 167 (L): HA 5.217 5.217 4.428 0.789 RESID 167 (L): C 174.058 174.058 174.034 0.024 RESID 167 (L): CA 52.767 52.767 54.049 -1.282 RESID 167 (L): CB 43.964 43.964 42.065 1.899 RESID 168 (V): N 125.520 125.520 127.807 -2.287 RESID 168 (V): HA 4.808 4.808 4.931 -0.123 RESID 168 (V): C 173.878 173.878 172.865 1.013 RESID 168 (V): CA 60.375 60.375 59.934 0.441 RESID 168 (V): CB 33.519 33.519 35.011 -1.492 RESID 169 (M): N 127.688 127.688 128.335 -0.647 RESID 169 (M): HA 5.230 5.230 4.883 0.347 RESID 169 (M): C 173.811 173.811 173.585 0.226 RESID 169 (M): CA 52.459 52.459 53.824 -1.365 RESID 169 (M): CB 36.031 36.031 36.879 -0.848 RESID 170 (F): N 122.586 122.586 122.187 0.399 RESID 170 (F): HA 5.822 5.822 5.473 0.349 RESID 170 (F): C 175.993 175.993 174.648 1.345 RESID 170 (F): CA 56.405 56.405 56.565 -0.160 RESID 170 (F): CB 41.772 41.772 42.215 -0.443 RESID 171 (V): N 123.507 123.507 122.354 1.153 RESID 171 (V): HA 4.147 4.147 4.519 -0.372 RESID 171 (V): C 173.402 173.402 174.371 -0.969 RESID 171 (V): CA 61.800 61.800 60.854 0.946 RESID 171 (V): CB 35.886 35.886 34.752 1.133 RESID 172 (Q): N 134.714 134.714 128.862 5.852 RESID 172 (Q): HA 3.104 3.104 4.730 -1.626 RESID 172 (Q): C 173.141 173.141 175.042 -1.901 RESID 172 (Q): CA 54.422 54.422 54.240 0.182 RESID 172 (Q): CB 30.103 30.103 29.747 0.356 RESID 173 (T): N 120.184 120.184 114.685 5.499 RESID 173 (T): HA 3.609 3.609 4.389 -0.780 RESID 173 (T): C 171.989 171.989 174.378 -2.389 RESID 173 (T): CA 62.952 62.952 62.733 0.219 RESID 173 (T): CB 71.553 71.553 69.110 2.443 RESID 174 (E): N 128.268 128.268 125.407 2.861 RESID 174 (E): HA 4.514 4.514 4.447 0.067 RESID 174 (E): C 175.466 175.466 176.189 -0.723 RESID 174 (E): CA 54.671 54.671 56.551 -1.880 RESID 174 (E): CB 30.415 30.415 31.017 -0.602 RESID 175 (M): N 124.587 124.587 115.357 9.230 RESID 175 (M): HA 5.188 5.188 4.167 1.021 RESID 175 (M): C 176.764 176.764 176.433 0.331 RESID 175 (M): CA 56.076 56.076 55.903 0.173 RESID 175 (M): CB 31.805 31.805 31.165 0.640 RESID 176 (R): N 110.921 110.921 119.584 -8.663 RESID 176 (R): HA 3.997 3.997 4.177 -0.180 RESID 176 (R): C 176.168 176.168 177.492 -1.324 RESID 176 (R): CA 57.217 57.217 58.004 -0.787 RESID 176 (R): CB 27.100 27.100 29.637 -2.537 RESID 177 (G): N 108.697 108.697 105.742 2.955 RESID 177 (G): CA 45.863 45.863 44.206 1.657 RESID 178 (K): HA 4.269 4.269 3.984 0.285 RESID 178 (K): C 175.891 175.891 175.430 0.461 RESID 178 (K): CA 55.359 55.359 56.989 -1.630 RESID 178 (K): CB 31.405 31.405 30.855 0.550 RESID 179 (L): N 122.466 122.466 123.319 -0.853 RESID 179 (L): HA 3.824 3.824 4.617 -0.793 RESID 179 (L): C 176.402 176.402 177.226 -0.824 RESID 179 (L): CA 54.452 54.452 54.066 0.386 RESID 179 (L): CB 42.189 42.189 43.456 -1.267 RESID 180 (S): N 121.212 121.212 115.170 6.042 RESID 180 (S): HA 4.867 4.867 4.918 -0.051 RESID 180 (S): CA 55.597 55.597 56.008 -0.411 RESID 180 (S): CB 63.301 63.301 64.533 -1.232 RESID 182 (S): HA 4.118 4.118 4.366 -0.248 RESID 182 (S): C 176.696 176.696 175.715 0.981 RESID 182 (S): CA 60.481 60.481 60.888 -0.407 RESID 182 (S): CB 62.955 62.955 62.572 0.383 RESID 183 (I): N 122.305 122.305 121.004 1.301 RESID 183 (I): HA 3.900 3.900 4.064 -0.164 RESID 183 (I): C 179.089 179.089 177.544 1.545 RESID 183 (I): CA 63.013 63.013 62.123 0.890 RESID 183 (I): CB 36.898 36.898 37.562 -0.664 RESID 184 (I): N 122.697 122.697 121.531 1.166 RESID 184 (I): HA 3.627 3.627 3.853 -0.226 RESID 184 (I): C 177.709 177.709 177.246 0.463 RESID 184 (I): CA 64.723 64.723 65.423 -0.700 RESID 184 (I): CB 37.561 37.561 38.237 -0.676 RESID 185 (E): N 118.506 118.506 120.135 -1.629 RESID 185 (E): HA 3.890 3.890 4.083 -0.193 RESID 185 (E): C 178.186 178.186 177.410 0.776 RESID 185 (E): CA 58.762 58.762 59.052 -0.290 RESID 185 (E): CB 29.171 29.171 29.058 0.112 RESID 186 (K): N 114.808 114.808 117.362 -2.554 RESID 186 (K): HA 4.187 4.187 4.273 -0.086 RESID 186 (K): C 178.163 178.163 178.253 -0.090 RESID 186 (K): CA 57.803 57.803 57.738 0.065 RESID 186 (K): CB 32.701 32.701 32.863 -0.162 RESID 187 (T): N 111.954 111.954 117.014 -5.060 RESID 187 (T): HA 4.270 4.270 4.360 -0.090 RESID 187 (T): C 175.235 175.235 176.546 -1.311 RESID 187 (T): CA 63.578 63.578 65.579 -2.002 RESID 187 (T): CB 70.026 70.026 68.885 1.141 RESID 188 (M): N 120.527 120.527 119.760 0.767 RESID 188 (M): HA 4.202 4.202 4.417 -0.215 RESID 188 (M): CA 58.468 58.468 59.571 -1.103 RESID 188 (M): CB 28.241 28.241 28.874 -0.633 RESID 189 (P): HA 4.652 4.652 4.198 0.454 RESID 189 (P): C 177.602 177.602 179.397 -1.795 RESID 189 (P): CA 66.804 66.804 66.220 0.584 RESID 189 (P): CB 30.449 30.449 30.912 -0.463 RESID 190 (S): N 110.900 110.900 112.101 -1.201 RESID 190 (S): HA 3.977 3.977 4.245 -0.268 RESID 190 (S): C 175.984 175.984 175.690 0.294 RESID 190 (S): CA 61.750 61.750 60.214 1.536 RESID 190 (S): CB 62.325 62.325 63.057 -0.732 RESID 191 (N): N 121.031 121.031 118.849 2.182 RESID 191 (N): HA 4.272 4.272 4.280 -0.008 RESID 191 (N): C 178.275 178.275 177.049 1.226 RESID 191 (N): CA 55.483 55.483 55.709 -0.225 RESID 191 (N): CB 36.791 36.791 39.069 -2.278 RESID 192 (L): N 121.382 121.382 119.890 1.492 RESID 192 (L): HA 4.143 4.143 4.171 -0.028 RESID 192 (L): C 178.225 178.225 179.064 -0.839 RESID 192 (L): CA 57.525 57.525 57.868 -0.343 RESID 192 (L): CB 39.718 39.718 42.285 -2.567 RESID 193 (V): N 118.953 118.953 117.100 1.853 RESID 193 (V): HA 3.461 3.461 3.764 -0.303 RESID 193 (V): C 177.582 177.582 177.727 -0.145 RESID 193 (V): CA 66.785 66.785 66.116 0.669 RESID 193 (V): CB 31.452 31.452 31.135 0.317 RESID 194 (N): N 115.355 115.355 120.386 -5.031 RESID 194 (N): HA 4.319 4.319 4.449 -0.130 RESID 194 (N): C 176.538 176.538 177.297 -0.759 RESID 194 (N): CA 55.552 55.552 56.506 -0.954 RESID 194 (N): CB 37.290 37.290 38.280 -0.990 RESID 195 (F): N 120.561 120.561 120.414 0.147 RESID 195 (F): HA 4.430 4.430 4.775 -0.345 RESID 195 (F): C 176.703 176.703 177.792 -1.089 RESID 195 (F): CA 61.565 61.565 61.423 0.142 RESID 195 (F): CB 37.876 37.876 39.329 -1.453 RESID 196 (I): N 118.417 118.417 117.528 0.889 RESID 196 (I): HA 3.456 3.456 3.866 -0.410 RESID 196 (I): C 178.123 178.123 177.403 0.720 RESID 196 (I): CA 62.749 62.749 64.535 -1.786 RESID 196 (I): CB 34.434 34.434 38.505 -4.071 RESID 197 (L): N 118.857 118.857 118.068 0.789 RESID 197 (L): HA 3.774 3.774 4.169 -0.395 RESID 197 (L): C 179.890 179.890 178.264 1.626 RESID 197 (L): CA 57.945 57.945 57.594 0.351 RESID 197 (L): CB 39.785 39.785 40.928 -1.143 RESID 198 (N): N 119.506 119.506 118.003 1.503 RESID 198 (N): HA 4.525 4.525 4.472 0.053 RESID 198 (N): C 177.919 177.919 176.616 1.303 RESID 198 (N): CA 55.340 55.340 55.745 -0.405 RESID 198 (N): CB 37.134 37.134 38.331 -1.197 RESID 199 (A): N 126.144 126.144 122.993 3.151 RESID 199 (A): HA 2.786 2.786 3.036 -0.250 RESID 199 (A): C 178.158 178.158 178.908 -0.750 RESID 199 (A): CA 54.439 54.439 53.686 0.753 RESID 199 (A): CB 15.862 15.862 18.379 -2.517 RESID 200 (K): N 116.813 116.813 118.805 -1.992 RESID 200 (K): HA 3.363 3.363 3.948 -0.585 RESID 200 (K): C 178.280 178.280 178.533 -0.253 RESID 200 (K): CA 59.678 59.678 58.835 0.843 RESID 200 (K): CB 31.679 31.679 31.883 -0.204 RESID 201 (D): N 117.272 117.272 118.896 -1.624 RESID 201 (D): HA 4.304 4.304 4.548 -0.244 RESID 201 (D): C 179.052 179.052 178.287 0.765 RESID 201 (D): CA 56.524 56.524 56.846 -0.322 RESID 201 (D): CB 40.353 40.353 41.041 -0.688 RESID 202 (G): N 109.550 109.550 108.077 1.473 RESID 202 (G): C 176.028 176.028 175.557 0.471 RESID 202 (G): CA 46.636 46.636 45.940 0.696 RESID 203 (I): N 121.798 121.798 120.092 1.706 RESID 203 (I): HA 2.838 2.838 3.766 -0.928 RESID 203 (I): C 176.415 176.415 176.590 -0.175 RESID 203 (I): CA 62.922 62.922 62.521 0.401 RESID 203 (I): CB 36.512 36.512 38.165 -1.653 RESID 204 (K): N 121.333 121.333 117.890 3.443 RESID 204 (K): HA 3.814 3.814 4.089 -0.275 RESID 204 (K): C 177.319 177.319 178.371 -1.052 RESID 204 (K): CA 57.584 57.584 58.371 -0.787 RESID 204 (K): CB 31.693 31.693 32.524 -0.831 RESID 205 (A): N 119.976 119.976 122.523 -2.547 RESID 205 (A): HA 4.141 4.141 4.063 0.078 RESID 205 (A): C 177.475 177.475 178.406 -0.931 RESID 205 (A): CA 52.217 52.217 54.334 -2.117 RESID 205 (A): CB 18.558 18.558 18.477 0.081 RESID 206 (H): N 118.355 118.355 115.118 3.237 RESID 206 (H): HA 4.370 4.370 4.593 -0.223 RESID 206 (H): C 174.923 174.923 176.393 -1.470 RESID 206 (H): CA 56.585 56.585 58.208 -1.623 RESID 206 (H): CB 30.425 30.425 30.191 0.234 RESID 207 (R): N 123.431 123.431 118.639 4.792 RESID 207 (R): HA 4.171 4.171 4.486 -0.315 RESID 207 (R): C 175.670 175.670 175.749 -0.079 RESID 207 (R): CA 55.322 55.322 56.370 -1.048 RESID 207 (R): CB 30.351 30.351 31.716 -1.365 RESID 208 (T): N 117.776 117.776 118.544 -0.768 RESID 208 (T): HA 4.409 4.409 4.651 -0.242 RESID 208 (T): CA 59.768 59.768 60.553 -0.785 RESID 208 (T): CB 69.162 69.162 68.576 0.586 RESID 209 (P): C 176.817 176.817 176.942 -0.125 RESID 209 (P): CA 63.045 63.045 63.361 -0.316 RESID 209 (P): CB 31.640 31.640 29.948 1.692 RESID 210 (S): N 116.105 116.105 116.347 -0.242 RESID 210 (S): HA 4.267 4.267 4.236 0.031 RESID 210 (S): C 174.635 174.635 175.034 -0.399 RESID 210 (S): CA 58.149 58.149 60.655 -2.506 RESID 210 (S): CB 63.472 63.472 63.216 0.256 RESID 211 (R): N 122.951 122.951 117.929 5.022 RESID 211 (R): HA 4.482 4.482 4.607 -0.125 RESID 211 (R): C 176.038 176.038 176.807 -0.769 RESID 211 (R): CA 55.650 55.650 55.515 0.135 RESID 211 (R): CB 30.351 30.351 29.429 0.922 RESID 212 (R): N 121.966 121.966 121.869 0.097 RESID 212 (R): HA 4.139 4.139 4.138 0.001 RESID 212 (R): C 176.569 176.569 177.165 -0.596 RESID 212 (R): CA 56.022 56.022 58.634 -2.612 RESID 212 (R): CB 30.309 30.309 30.179 0.130 RESID 213 (G): N 109.756 109.756 108.123 1.633 RESID 213 (G): C 173.529 173.529 173.312 0.217 RESID 213 (G): CA 44.745 44.745 44.178 0.566 RESID 214 (F): N 119.740 119.740 123.099 -3.359 RESID 214 (F): HA 4.433 4.433 4.521 -0.088 RESID 214 (F): CA 57.261 57.261 58.031 -0.770 RESID 214 (F): CB 39.163 39.163 39.554 -0.391 RESID 216 (H): C 173.710 173.710 174.640 -0.930 RESID 216 (H): CA 55.699 55.699 56.454 -0.755 RESID 216 (H): CB 30.267 30.267 29.521 0.746 RESID 217 (N): N 125.295 125.295 120.596 4.699 RESID 217 (N): HA 4.392 4.392 4.648 -0.256 RESID 217 (N): C 176.190 176.190 175.715 0.475 RESID 217 (N): CA 54.567 54.567 52.832 1.735 RESID 217 (N): CB 40.400 40.400 38.441 1.958 RESID 218 (S): N 115.420 115.420 116.032 -0.612 RESID 218 (S): HA 4.155 4.155 4.308 -0.153 RESID 218 (S): CA 58.189 58.189 60.698 -2.509 RESID 218 (S): CB 63.538 63.538 63.547 -0.009 N HA C CA CB H RESID 3 (F): 2.544 0.034 0.301 -0.430 -0.235 ----- RESID 4 (K): 0.779 -0.092 1.827 1.924 -1.589 ----- RESID 5 (A): 1.541 -0.316 1.718 0.274 -1.956 ----- RESID 6 (I): -0.203 -0.175 1.349 -0.109 -0.032 ----- RESID 7 (A): 2.978 -0.363 -0.125 -0.496 -2.466 ----- RESID 8 (Q): -1.256 0.315 0.414 -0.210 -0.584 ----- RESID 9 (Q): 1.675 -0.203 0.575 0.638 -0.616 ----- RESID 10 (T): 0.642 -0.659 -0.682 0.609 -1.436 ----- RESID 11 (A): -0.002 -0.028 1.289 -0.590 -0.406 ----- RESID 12 (Q): -0.730 -0.103 0.671 -0.276 -0.789 ----- RESID 13 (E): 1.904 -0.106 -0.068 -0.002 -1.496 ----- RESID 14 (V): -0.532 -0.961 -0.863 1.129 -1.014 ----- RESID 15 (L): 0.248 -0.492 1.282 0.635 -0.919 ----- RESID 16 (G): 0.333 ----- 1.879 0.035 ----- ----- RESID 17 (Y): 4.633 0.318 2.621 -2.552 -3.523 ----- RESID 18 (N): -0.631 -0.608 -0.237 1.132 1.460 ----- RESID 19 (R): -1.405 -0.360 -0.221 -0.159 -1.276 ----- RESID 20 (D): -0.776 -0.075 1.689 -1.171 -2.721 ----- RESID 21 (T): 0.999 0.880 2.216 0.444 -1.561 ----- RESID 22 (S): -1.520 0.392 -0.976 -0.038 1.451 ----- RESID 23 (G): -2.938 ----- 0.779 0.781 ----- ----- RESID 24 (W): -1.985 -1.158 1.629 3.954 -1.473 ----- RESID 25 (K): 3.869 -0.107 1.898 -1.272 -2.736 ----- RESID 26 (V): -0.105 0.052 0.938 0.965 -0.340 ----- RESID 27 (V): -4.154 0.230 0.984 -0.614 0.227 ----- RESID 28 (K): 0.793 -0.176 -0.889 1.227 0.534 ----- RESID 29 (T): 6.857 0.321 0.709 -0.335 -0.831 ----- RESID 30 (S): 0.697 0.007 -1.225 -0.866 0.225 ----- RESID 31 (K): 4.837 -0.066 ----- 0.265 -3.516 ----- RESID 32 (K): ----- -0.671 1.849 0.739 -4.050 ----- RESID 33 (I): 12.397 -0.388 1.600 0.640 -3.804 ----- RESID 34 (T): 3.248 0.237 0.545 -0.077 -0.308 ----- RESID 35 (V): -1.420 0.049 0.168 0.462 1.556 ----- RESID 36 (S): -0.532 1.045 -0.414 -0.182 2.921 ----- RESID 37 (S): -5.874 1.419 -0.302 -0.492 4.190 ----- RESID 38 (K): -11.234 -0.429 -0.689 -0.157 -0.533 ----- RESID 39 (A): 2.987 -0.339 2.355 0.576 -3.049 ----- RESID 40 (S): -2.593 -0.548 0.217 -0.834 -2.428 ----- RESID 41 (R): 4.608 0.413 0.220 -2.411 0.510 ----- RESID 42 (K): 0.449 -0.001 -2.084 -3.454 0.177 ----- RESID 43 (F): 0.938 0.061 -3.316 -5.038 -0.743 ----- RESID 44 (H): -1.913 0.353 -2.709 -4.127 -3.993 ----- RESID 45 (G): 8.665 ----- -1.482 -1.663 ----- ----- RESID 46 (N): -1.855 -0.024 -1.190 -0.515 0.258 ----- RESID 47 (L): 1.122 -0.326 0.061 -0.684 -2.695 ----- RESID 48 (Y): -0.210 -0.072 0.054 1.009 0.712 ----- RESID 49 (R): -3.418 0.029 0.538 -1.003 1.179 ----- RESID 50 (V): 2.378 0.263 -0.346 -1.119 -0.518 ----- RESID 51 (E): -4.469 0.047 0.241 -0.699 0.217 ----- RESID 52 (G): -3.308 ----- -2.117 -0.224 ----- ----- RESID 53 (I): -2.312 0.062 0.896 -2.556 -0.631 ----- RESID 54 (I): -1.556 0.085 ----- -3.373 0.049 ----- RESID 55 (P): ----- ----- -2.077 -0.550 -3.257 ----- RESID 56 (E): 2.377 0.118 -0.260 -0.278 1.384 ----- RESID 57 (S): 4.428 -0.560 ----- -0.369 -0.228 ----- RESID 58 (P): ----- ----- 2.046 0.247 -1.034 ----- RESID 59 (A): 0.063 0.413 -0.080 0.205 -0.405 ----- RESID 60 (K): 0.338 -0.184 0.318 -0.090 -0.448 ----- RESID 61 (L): 0.313 -0.122 -0.864 -1.423 -0.803 ----- RESID 62 (S): 1.379 -0.148 -0.071 1.526 0.806 ----- RESID 63 (D): 1.268 0.017 0.609 2.064 -0.055 ----- RESID 64 (F): 2.860 -0.056 -0.132 1.694 0.208 ----- RESID 65 (L): -0.278 -0.447 0.588 2.216 2.221 ----- RESID 66 (Y): -0.119 0.361 1.697 -1.101 1.343 ----- RESID 67 (Q): 2.388 0.151 3.020 0.755 -0.824 ----- RESID 68 (T): -4.626 0.293 3.154 -0.511 0.543 ----- RESID 69 (G): 1.241 ----- 0.488 0.989 ----- ----- RESID 70 (D): 1.739 0.435 -0.046 -1.075 2.804 ----- RESID 71 (R): 3.004 1.913 0.050 -0.062 1.191 ----- RESID 72 (I): -1.715 -0.367 0.367 -0.419 -0.850 ----- RESID 73 (T): -0.310 -0.339 -0.715 -0.124 -1.550 ----- RESID 74 (W): -4.413 -0.262 0.671 -1.717 0.803 ----- RESID 75 (D): 2.404 -0.465 -0.890 -2.541 -5.869 ----- RESID 76 (K): 2.607 -0.488 -0.007 -0.555 -2.866 ----- RESID 77 (S): 0.265 -0.536 0.140 1.520 -1.428 ----- RESID 78 (L): -1.589 0.126 -0.760 -1.119 0.942 ----- RESID 79 (Q): -3.952 -0.091 0.005 0.219 -0.655 ----- RESID 80 (V): -0.032 -0.260 -0.540 0.086 2.445 ----- RESID 81 (Y): 0.002 -0.546 -1.768 2.283 -2.010 ----- RESID 82 (N): -3.050 0.415 0.669 -1.282 -1.097 ----- RESID 83 (M): -0.230 0.697 -1.303 -0.611 -0.769 ----- RESID 84 (V): -3.773 0.307 -0.848 -1.999 -0.303 ----- RESID 85 (H): -1.060 -0.258 -1.281 1.838 1.040 ----- RESID 86 (R): 4.217 0.087 -1.441 -0.333 -1.189 ----- RESID 87 (I): 6.092 -0.435 -0.847 1.827 0.071 ----- RESID 88 (D): -3.111 -0.298 ----- 0.115 -2.504 ----- RESID 89 (S): ----- -0.286 0.789 2.039 0.128 ----- RESID 90 (D): 3.763 0.002 0.142 0.775 0.759 ----- RESID 91 (T): 0.949 0.599 1.618 0.676 -1.595 ----- RESID 92 (F): -0.497 0.014 -3.398 0.079 -2.780 ----- RESID 93 (I): 0.599 0.112 -0.113 -2.321 -3.781 ----- RESID 94 (C): 3.223 0.056 -1.192 -3.140 1.668 ----- RESID 95 (H): 0.021 0.029 -0.862 -1.803 4.834 ----- RESID 96 (T): -0.739 -0.070 0.509 -0.649 -0.018 ----- RESID 97 (I): -5.742 0.066 1.215 0.661 3.228 ----- RESID 98 (T): -2.543 -0.279 0.270 1.328 -0.266 ----- RESID 99 (Q): -6.624 -0.265 0.229 0.835 -2.135 ----- RESID 100 (S): -2.242 -0.315 0.058 0.701 1.166 ----- RESID 101 (F): -1.017 0.077 1.172 -0.424 3.363 ----- RESID 102 (A): -3.724 -0.103 0.667 0.358 -1.128 ----- RESID 103 (V): 3.279 0.043 0.208 -2.683 -0.354 ----- RESID 104 (G): 7.518 ----- -1.320 -0.876 ----- ----- RESID 105 (S): -2.907 -0.085 -0.592 -2.216 -0.454 ----- RESID 106 (I): -0.902 0.176 0.368 -0.349 1.015 ----- RESID 107 (S): -1.202 0.041 ----- 1.344 -0.673 ----- RESID 108 (P): ----- 0.127 -5.856 0.715 -0.047 ----- RESID 109 (R): 1.128 -0.591 1.582 -2.448 2.080 ----- RESID 110 (D): -5.318 0.483 -1.512 -2.432 1.609 ----- RESID 111 (F): -11.460 -0.030 -0.036 -0.142 1.980 ----- RESID 112 (I): -0.940 0.208 -0.472 -1.857 -0.538 ----- RESID 113 (D): -1.941 0.431 -2.171 -2.369 3.179 ----- RESID 114 (L): -5.237 -0.149 -0.765 -1.778 1.266 ----- RESID 115 (V): 2.333 -0.733 -0.028 2.013 -2.618 ----- RESID 116 (Y): -4.256 0.789 -0.266 -1.405 2.313 ----- RESID 117 (I): -3.798 0.408 ----- -3.389 2.887 ----- RESID 118 (K): ----- -0.569 -1.126 -0.060 -0.617 ----- RESID 119 (R): -0.417 -0.381 -0.145 0.461 -0.955 ----- RESID 120 (Y): -2.214 0.097 0.183 -0.268 2.445 ----- RESID 121 (E): -6.706 0.169 -0.372 -0.477 1.037 ----- RESID 122 (G): -4.523 ----- 1.140 0.653 ----- ----- RESID 123 (N): -4.848 -0.521 -1.970 0.272 -4.845 ----- RESID 124 (M): -1.592 0.388 0.176 -1.949 -3.472 ----- RESID 125 (N): 2.550 0.439 -0.189 -1.641 2.538 ----- RESID 126 (I): -3.319 0.127 2.279 1.486 -1.159 ----- RESID 127 (I): 7.555 -0.121 -0.179 0.845 0.355 ----- RESID 128 (S): -1.270 0.528 -1.579 -0.518 2.355 ----- RESID 129 (S): -8.252 0.071 -1.347 -1.354 0.218 ----- RESID 130 (K): -7.440 -1.084 -1.518 0.351 -0.856 ----- RESID 131 (S): 1.090 -0.246 -2.155 0.224 1.233 ----- RESID 132 (V): -13.460 0.473 -0.731 -2.572 1.144 ----- RESID 133 (D): -8.255 -0.161 -0.272 0.173 1.222 ----- RESID 134 (F): 2.689 0.025 ----- -0.192 3.211 ----- RESID 135 (P): ----- -0.014 -0.995 0.578 -0.376 ----- RESID 136 (E): -1.653 -0.234 -0.829 0.522 -0.488 ----- RESID 137 (Y): 0.130 -0.071 ----- -0.327 -0.507 ----- RESID 139 (P): ----- -0.175 0.029 0.846 -1.502 ----- RESID 140 (S): 7.884 0.074 -0.592 -0.865 1.907 ----- RESID 141 (S): -2.000 -0.552 -0.038 -1.110 -0.326 ----- RESID 142 (N): -1.132 -0.501 -0.383 0.668 -0.928 ----- RESID 143 (Y): -5.032 -0.186 -0.386 -2.107 3.588 ----- RESID 144 (I): -0.756 -0.538 -0.359 1.494 -1.914 ----- RESID 145 (R): -1.197 0.286 -0.690 -3.711 -3.438 ----- RESID 146 (G): 2.270 ----- -3.018 -1.974 ----- ----- RESID 147 (Y): -7.760 -0.176 -1.813 1.529 4.683 ----- RESID 148 (N): 2.722 0.128 -0.145 0.287 -0.424 ----- RESID 149 (H): -0.025 -0.118 ----- -0.280 -1.284 ----- RESID 150 (P): ----- -0.307 -1.898 1.017 -0.446 ----- RESID 151 (C): 1.971 0.240 -1.635 -0.339 -0.573 ----- RESID 152 (G): -2.827 ----- -0.546 0.064 ----- ----- RESID 153 (F): -3.597 0.512 0.637 -2.345 0.518 ----- RESID 154 (V): 1.697 0.044 1.893 2.094 -1.312 ----- RESID 155 (C): -2.051 0.254 -1.387 -1.930 0.965 ----- RESID 156 (S): -4.026 0.059 ----- -0.322 -1.165 ----- RESID 157 (P): ----- 0.562 1.018 -1.318 -0.268 ----- RESID 158 (M): 0.940 -0.428 -1.289 1.763 -2.126 ----- RESID 159 (E): 7.034 -0.459 1.009 1.200 -0.866 ----- RESID 160 (E): -3.647 -0.584 -0.110 2.162 0.478 ----- RESID 161 (N): -8.089 0.221 ----- -7.201 0.297 ----- RESID 162 (P): ----- -0.704 -0.783 -0.871 -0.030 ----- RESID 163 (A): 0.236 -0.140 0.221 -0.081 -2.705 ----- RESID 164 (Y): 0.731 0.050 1.800 -4.404 -1.647 ----- RESID 165 (S): -4.179 0.344 0.939 1.540 1.157 ----- RESID 166 (K): -3.538 -0.046 -0.664 1.344 0.551 ----- RESID 167 (L): -1.419 0.789 0.024 -1.282 1.899 ----- RESID 168 (V): -2.287 -0.123 1.013 0.441 -1.492 ----- RESID 169 (M): -0.647 0.347 0.226 -1.365 -0.848 ----- RESID 170 (F): 0.399 0.349 1.345 -0.160 -0.443 ----- RESID 171 (V): 1.153 -0.372 -0.969 0.946 1.133 ----- RESID 172 (Q): 5.852 -1.626 -1.901 0.182 0.356 ----- RESID 173 (T): 5.499 -0.780 -2.389 0.219 2.443 ----- RESID 174 (E): 2.861 0.067 -0.723 -1.880 -0.602 ----- RESID 175 (M): 9.230 1.021 0.331 0.173 0.640 ----- RESID 176 (R): -8.663 -0.180 -1.324 -0.787 -2.537 ----- RESID 177 (G): 2.955 ----- ----- 1.657 ----- ----- RESID 178 (K): ----- 0.285 0.461 -1.630 0.550 ----- RESID 179 (L): -0.853 -0.793 -0.824 0.386 -1.267 ----- RESID 180 (S): 6.042 -0.051 ----- -0.411 -1.232 ----- RESID 182 (S): ----- -0.248 0.981 -0.407 0.383 ----- RESID 183 (I): 1.301 -0.164 1.545 0.890 -0.664 ----- RESID 184 (I): 1.166 -0.226 0.463 -0.700 -0.676 ----- RESID 185 (E): -1.629 -0.193 0.776 -0.290 0.112 ----- RESID 186 (K): -2.554 -0.086 -0.090 0.065 -0.162 ----- RESID 187 (T): -5.060 -0.090 -1.311 -2.002 1.141 ----- RESID 188 (M): 0.767 -0.215 ----- -1.103 -0.633 ----- RESID 189 (P): ----- 0.454 -1.795 0.584 -0.463 ----- RESID 190 (S): -1.201 -0.268 0.294 1.536 -0.732 ----- RESID 191 (N): 2.182 -0.008 1.226 -0.225 -2.278 ----- RESID 192 (L): 1.492 -0.028 -0.839 -0.343 -2.567 ----- RESID 193 (V): 1.853 -0.303 -0.145 0.669 0.317 ----- RESID 194 (N): -5.031 -0.130 -0.759 -0.954 -0.990 ----- RESID 195 (F): 0.147 -0.345 -1.089 0.142 -1.453 ----- RESID 196 (I): 0.889 -0.410 0.720 -1.786 -4.071 ----- RESID 197 (L): 0.789 -0.395 1.626 0.351 -1.143 ----- RESID 198 (N): 1.503 0.053 1.303 -0.405 -1.197 ----- RESID 199 (A): 3.151 -0.250 -0.750 0.753 -2.517 ----- RESID 200 (K): -1.992 -0.585 -0.253 0.843 -0.204 ----- RESID 201 (D): -1.624 -0.244 0.765 -0.322 -0.688 ----- RESID 202 (G): 1.473 ----- 0.471 0.696 ----- ----- RESID 203 (I): 1.706 -0.928 -0.175 0.401 -1.653 ----- RESID 204 (K): 3.443 -0.275 -1.052 -0.787 -0.831 ----- RESID 205 (A): -2.547 0.078 -0.931 -2.117 0.081 ----- RESID 206 (H): 3.237 -0.223 -1.470 -1.623 0.234 ----- RESID 207 (R): 4.792 -0.315 -0.079 -1.048 -1.365 ----- RESID 208 (T): -0.768 -0.242 ----- -0.785 0.586 ----- RESID 209 (P): ----- ----- -0.125 -0.316 1.692 ----- RESID 210 (S): -0.242 0.031 -0.399 -2.506 0.256 ----- RESID 211 (R): 5.022 -0.125 -0.769 0.135 0.922 ----- RESID 212 (R): 0.097 0.001 -0.596 -2.612 0.130 ----- RESID 213 (G): 1.633 ----- 0.217 0.566 ----- ----- RESID 214 (F): -3.359 -0.088 ----- -0.770 -0.391 ----- RESID 216 (H): ----- ----- -0.930 -0.755 0.746 ----- RESID 217 (N): 4.699 -0.256 0.475 1.735 1.958 ----- RESID 218 (S): -0.612 -0.153 ----- -2.509 -0.009 ----- DATA CS_STAT_INFO N RMS: 3.741 ppm Count: 198 Average Difference: 0.270 +/- 3.741 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 207 Average Difference: 0.066 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 197 Average Difference: 0.120 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 214 Average Difference: 0.366 +/- 1.505 ppm DATA CS_STAT_INFO CB RMS: 1.780 ppm Count: 202 Average Difference: 0.289 +/- 1.761 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 122.155 0.178 RESID 2 (D): HA 4.146 4.146 4.656 -0.510 RESID 2 (D): C 176.296 176.296 177.193 -0.897 RESID 2 (D): CA 52.151 52.151 54.950 -2.799 RESID 2 (D): CB 39.756 39.756 41.448 -1.692 RESID 3 (F): N 120.769 120.769 121.630 -0.861 RESID 3 (F): HA 4.317 4.317 4.357 -0.040 RESID 3 (F): C 177.588 177.588 176.579 1.009 RESID 3 (F): CA 60.179 60.179 61.167 -0.988 RESID 3 (F): CB 38.549 38.549 38.697 -0.148 RESID 4 (K): N 118.096 118.096 117.623 0.473 RESID 4 (K): HA 3.788 3.788 4.055 -0.267 RESID 4 (K): C 178.538 178.538 176.460 2.078 RESID 4 (K): CA 59.115 59.115 57.027 2.088 RESID 4 (K): CB 30.555 30.555 31.628 -1.073 RESID 5 (A): N 121.928 121.928 120.525 1.403 RESID 5 (A): HA 4.018 4.018 4.258 -0.240 RESID 5 (A): C 180.822 180.822 179.157 1.665 RESID 5 (A): CA 54.422 54.422 54.191 0.230 RESID 5 (A): CB 17.757 17.757 19.933 -2.176 RESID 6 (I): N 119.096 119.096 115.923 3.173 RESID 6 (I): HA 3.618 3.618 4.075 -0.457 RESID 6 (I): C 179.333 179.333 177.815 1.518 RESID 6 (I): CA 64.694 64.694 63.813 0.881 RESID 6 (I): CB 37.945 37.945 37.145 0.800 RESID 7 (A): N 125.217 125.217 123.716 1.501 RESID 7 (A): HA 3.703 3.703 4.131 -0.428 RESID 7 (A): C 179.191 179.191 179.389 -0.198 RESID 7 (A): CA 54.860 54.860 54.948 -0.088 RESID 7 (A): CB 15.957 15.957 18.832 -2.875 RESID 8 (Q): N 115.811 115.811 117.196 -1.385 RESID 8 (Q): HA 3.837 3.837 3.422 0.415 RESID 8 (Q): C 178.863 178.863 178.377 0.486 RESID 8 (Q): CA 58.629 58.629 58.995 -0.366 RESID 8 (Q): CB 27.625 27.625 28.161 -0.536 RESID 9 (Q): N 119.722 119.722 118.138 1.584 RESID 9 (Q): HA 3.991 3.991 4.213 -0.222 RESID 9 (Q): C 179.015 179.015 178.434 0.581 RESID 9 (Q): CA 58.499 58.499 58.020 0.478 RESID 9 (Q): CB 27.823 27.823 28.520 -0.697 RESID 10 (T): N 117.989 117.989 117.607 0.382 RESID 10 (T): HA 3.624 3.624 4.271 -0.647 RESID 10 (T): C 175.424 175.424 176.181 -0.757 RESID 10 (T): CA 66.689 66.689 66.277 0.412 RESID 10 (T): CB 67.309 67.309 68.651 -1.342 RESID 11 (A): N 124.197 124.197 124.034 0.163 RESID 11 (A): HA 3.954 3.954 4.101 -0.147 RESID 11 (A): C 180.261 180.261 179.610 0.651 RESID 11 (A): CA 55.441 55.441 55.500 -0.059 RESID 11 (A): CB 17.787 17.787 18.221 -0.434 RESID 12 (Q): N 116.534 116.534 116.257 0.277 RESID 12 (Q): HA 3.894 3.894 4.073 -0.179 RESID 12 (Q): C 178.687 178.687 178.385 0.302 RESID 12 (Q): CA 58.094 58.094 58.481 -0.387 RESID 12 (Q): CB 27.890 27.890 28.733 -0.843 RESID 13 (E): N 121.695 121.695 120.209 1.486 RESID 13 (E): HA 3.652 3.652 4.215 -0.563 RESID 13 (E): C 178.191 178.191 179.466 -1.275 RESID 13 (E): CA 58.995 58.995 59.323 -0.328 RESID 13 (E): CB 28.219 28.219 29.915 -1.696 RESID 14 (V): N 119.210 119.210 120.323 -1.113 RESID 14 (V): HA 2.817 2.817 4.182 -1.365 RESID 14 (V): C 177.157 177.157 178.657 -1.500 RESID 14 (V): CA 65.978 65.978 65.516 0.462 RESID 14 (V): CB 30.934 30.934 31.983 -1.049 RESID 15 (L): N 121.125 121.125 121.345 -0.220 RESID 15 (L): HA 3.663 3.663 4.205 -0.542 RESID 15 (L): C 179.097 179.097 178.282 0.815 RESID 15 (L): CA 57.935 57.935 58.045 -0.110 RESID 15 (L): CB 40.898 40.898 41.865 -0.967 RESID 16 (G): N 104.873 104.873 104.937 -0.064 RESID 16 (G): C 177.490 177.490 175.764 1.726 RESID 16 (G): CA 46.669 46.669 47.141 -0.472 RESID 17 (Y): N 122.752 122.752 116.855 5.897 RESID 17 (Y): HA 4.587 4.587 4.571 0.016 RESID 17 (Y): C 178.789 178.789 175.983 2.806 RESID 17 (Y): CA 56.815 56.815 59.956 -3.141 RESID 17 (Y): CB 34.182 34.182 39.032 -4.850 RESID 18 (N): N 115.698 115.698 115.790 -0.092 RESID 18 (N): HA 4.481 4.481 4.971 -0.490 RESID 18 (N): C 175.851 175.851 176.138 -0.287 RESID 18 (N): CA 55.948 55.948 54.380 1.568 RESID 18 (N): CB 39.822 39.822 39.577 0.245 RESID 19 (R): N 114.982 114.982 118.369 -3.387 RESID 19 (R): HA 4.146 4.146 4.502 -0.356 RESID 19 (R): C 175.244 175.244 175.566 -0.322 RESID 19 (R): CA 55.981 55.981 56.594 -0.613 RESID 19 (R): CB 30.491 30.491 31.138 -0.647 RESID 20 (D): N 120.303 120.303 120.719 -0.416 RESID 20 (D): HA 4.684 4.684 4.622 0.062 RESID 20 (D): C 176.870 176.870 175.061 1.809 RESID 20 (D): CA 52.969 52.969 53.500 -0.531 RESID 20 (D): CB 39.905 39.905 42.320 -2.415 RESID 21 (T): N 116.502 116.502 115.212 1.290 RESID 21 (T): HA 4.667 4.667 3.695 0.972 RESID 21 (T): C 175.068 175.068 172.796 2.272 RESID 21 (T): CA 61.135 61.135 60.699 0.436 RESID 21 (T): CB 68.622 68.622 68.614 0.008 RESID 22 (S): N 119.005 119.005 119.739 -0.734 RESID 22 (S): HA 4.865 4.865 4.223 0.642 RESID 22 (S): C 173.891 173.891 173.685 0.206 RESID 22 (S): CA 57.432 57.432 57.589 -0.157 RESID 22 (S): CB 65.304 65.304 64.976 0.328 RESID 23 (G): N 109.247 109.247 106.996 2.251 RESID 23 (G): C 174.150 174.150 173.488 0.662 RESID 23 (G): CA 45.737 45.737 45.421 0.316 RESID 24 (W): N 120.504 120.504 117.811 2.693 RESID 24 (W): HA 4.270 4.270 5.192 -0.922 RESID 24 (W): C 176.024 176.024 174.561 1.463 RESID 24 (W): CA 56.522 56.522 54.144 2.378 RESID 24 (W): CB 29.949 29.949 31.081 -1.132 RESID 25 (K): N 124.399 124.399 119.417 4.982 RESID 25 (K): HA 4.502 4.502 4.585 -0.083 RESID 25 (K): C 176.084 176.084 175.115 0.969 RESID 25 (K): CA 54.223 54.223 56.242 -2.019 RESID 25 (K): CB 33.853 33.853 35.898 -2.046 RESID 26 (V): N 126.821 126.821 128.695 -1.874 RESID 26 (V): HA 3.973 3.973 4.032 -0.059 RESID 26 (V): C 176.604 176.604 175.259 1.345 RESID 26 (V): CA 64.412 64.412 63.264 1.148 RESID 26 (V): CB 31.115 31.115 32.123 -1.008 RESID 27 (V): N 124.356 124.356 127.929 -3.573 RESID 27 (V): HA 4.462 4.462 4.240 0.222 RESID 27 (V): C 175.963 175.963 174.555 1.408 RESID 27 (V): CA 61.863 61.863 62.696 -0.833 RESID 27 (V): CB 33.011 33.011 33.236 -0.225 RESID 28 (K): N 120.454 120.454 120.184 0.270 RESID 28 (K): HA 4.407 4.407 4.546 -0.139 RESID 28 (K): C 173.212 173.212 173.847 -0.635 RESID 28 (K): CA 56.598 56.598 55.790 0.808 RESID 28 (K): CB 35.983 35.983 34.394 1.589 RESID 29 (T): N 120.504 120.504 117.960 2.544 RESID 29 (T): HA 5.244 5.244 4.655 0.589 RESID 29 (T): C 174.018 174.018 172.805 1.213 RESID 29 (T): CA 59.868 59.868 60.384 -0.516 RESID 29 (T): CB 70.256 70.256 70.236 0.020 RESID 30 (S): N 120.172 120.172 119.095 1.077 RESID 30 (S): HA 4.659 4.659 4.858 -0.199 RESID 30 (S): C 173.559 173.559 173.579 -0.020 RESID 30 (S): CA 57.151 57.151 57.411 -0.260 RESID 30 (S): CB 64.401 64.401 64.277 0.124 RESID 31 (K): N 124.389 124.389 119.746 4.643 RESID 31 (K): HA 4.402 4.402 4.473 -0.071 RESID 31 (K): CA 57.077 57.077 56.811 0.266 RESID 31 (K): CB 29.046 29.046 32.304 -3.258 RESID 32 (K): HA 3.746 3.746 4.400 -0.654 RESID 32 (K): C 175.741 175.741 174.946 0.795 RESID 32 (K): CA 57.253 57.253 57.046 0.207 RESID 32 (K): CB 29.089 29.089 34.759 -5.670 RESID 33 (I): N 124.429 124.429 115.804 8.625 RESID 33 (I): HA 4.664 4.664 4.794 -0.130 RESID 33 (I): C 175.558 175.558 174.299 1.259 RESID 33 (I): CA 59.961 59.961 59.203 0.758 RESID 33 (I): CB 38.530 38.530 40.302 -1.772 RESID 34 (T): N 120.542 120.542 118.703 1.839 RESID 34 (T): HA 4.946 4.946 4.583 0.363 RESID 34 (T): C 173.716 173.716 173.369 0.347 RESID 34 (T): CA 61.772 61.772 62.383 -0.611 RESID 34 (T): CB 70.808 70.808 70.102 0.706 RESID 35 (V): N 127.355 127.355 129.449 -2.094 RESID 35 (V): HA 4.914 4.914 4.601 0.313 RESID 35 (V): C 174.900 174.900 174.681 0.219 RESID 35 (V): CA 60.669 60.669 61.385 -0.716 RESID 35 (V): CB 33.014 33.014 31.774 1.240 RESID 36 (S): N 123.669 123.669 122.895 0.774 RESID 36 (S): HA 5.852 5.852 4.728 1.124 RESID 36 (S): C 172.609 172.609 173.470 -0.861 RESID 36 (S): CA 56.620 56.620 55.794 0.826 RESID 36 (S): CB 66.104 66.104 62.655 3.449 RESID 37 (S): N 115.683 115.683 121.648 -5.965 RESID 37 (S): HA 5.822 5.822 4.926 0.896 RESID 37 (S): C 173.183 173.183 173.680 -0.497 RESID 37 (S): CA 56.845 56.845 56.669 0.176 RESID 37 (S): CB 67.888 67.888 64.097 3.791 RESID 38 (K): N 117.976 117.976 128.271 -10.295 RESID 38 (K): HA 4.290 4.290 4.625 -0.335 RESID 38 (K): C 173.875 173.875 174.526 -0.651 RESID 38 (K): CA 54.917 54.917 55.883 -0.966 RESID 38 (K): CB 34.697 34.697 34.847 -0.150 RESID 39 (A): N 122.788 122.788 120.477 2.311 RESID 39 (A): HA 4.139 4.139 4.533 -0.394 RESID 39 (A): C 178.207 178.207 175.830 2.377 RESID 39 (A): CA 52.492 52.492 51.451 1.041 RESID 39 (A): CB 17.512 17.512 21.626 -4.114 RESID 40 (S): N 115.317 115.317 116.866 -1.549 RESID 40 (S): HA 3.991 3.991 4.773 -0.782 RESID 40 (S): C 175.788 175.788 175.602 0.186 RESID 40 (S): CA 57.766 57.766 57.407 0.359 RESID 40 (S): CB 62.928 62.928 65.463 -2.535 RESID 41 (R): N 124.352 124.352 122.038 2.314 RESID 41 (R): HA 4.332 4.332 4.123 0.209 RESID 41 (R): C 176.820 176.820 177.617 -0.797 RESID 41 (R): CA 55.609 55.609 58.487 -2.878 RESID 41 (R): CB 29.732 29.732 29.913 -0.180 RESID 42 (K): N 117.484 117.484 116.169 1.315 RESID 42 (K): HA 4.138 4.138 4.152 -0.014 RESID 42 (K): C 174.695 174.695 176.677 -1.982 RESID 42 (K): CA 54.752 54.752 56.584 -1.832 RESID 42 (K): CB 32.317 32.317 32.811 -0.494 RESID 43 (F): N 115.567 115.567 116.457 -0.890 RESID 43 (F): HA 4.480 4.480 4.214 0.266 RESID 43 (F): C 172.238 172.238 175.634 -3.396 RESID 43 (F): CA 54.147 54.147 58.838 -4.691 RESID 43 (F): CB 38.506 38.506 37.088 1.418 RESID 44 (H): N 118.366 118.366 115.791 2.575 RESID 44 (H): HA 4.657 4.657 4.646 0.011 RESID 44 (H): C 173.209 173.209 174.366 -1.157 RESID 44 (H): CA 54.180 54.180 55.558 -1.378 RESID 44 (H): CB 27.387 27.387 29.688 -2.301 RESID 45 (G): N 113.131 113.131 106.714 6.417 RESID 45 (G): C 170.998 170.998 172.203 -1.205 RESID 45 (G): CA 44.204 44.204 44.833 -0.629 RESID 46 (N): N 117.871 117.871 118.521 -0.650 RESID 46 (N): HA 4.936 4.936 4.804 0.132 RESID 46 (N): C 172.941 172.941 174.124 -1.183 RESID 46 (N): CA 52.825 52.825 52.157 0.668 RESID 46 (N): CB 40.700 40.700 40.084 0.616 RESID 47 (L): N 122.499 122.499 123.409 -0.910 RESID 47 (L): HA 4.798 4.798 4.337 0.461 RESID 47 (L): C 174.649 174.649 175.229 -0.580 RESID 47 (L): CA 53.634 53.634 54.719 -1.085 RESID 47 (L): CB 42.959 42.959 43.087 -0.128 RESID 48 (Y): N 123.099 123.099 125.265 -2.166 RESID 48 (Y): HA 5.307 5.307 5.383 -0.076 RESID 48 (Y): C 174.407 174.407 174.370 0.037 RESID 48 (Y): CA 57.407 57.407 56.624 0.783 RESID 48 (Y): CB 42.205 42.205 40.795 1.410 RESID 49 (R): N 121.786 121.786 124.549 -2.763 RESID 49 (R): HA 4.892 4.892 5.284 -0.392 RESID 49 (R): C 174.594 174.594 173.617 0.977 RESID 49 (R): CA 53.395 53.395 54.231 -0.836 RESID 49 (R): CB 33.130 33.130 34.234 -1.104 RESID 50 (V): N 129.112 129.112 124.001 5.111 RESID 50 (V): HA 5.176 5.176 5.416 -0.240 RESID 50 (V): C 173.153 173.153 173.894 -0.741 RESID 50 (V): CA 59.039 59.039 58.930 0.109 RESID 50 (V): CB 33.643 33.643 35.761 -2.118 RESID 51 (E): N 125.509 125.509 127.211 -1.702 RESID 51 (E): HA 5.616 5.616 5.043 0.573 RESID 51 (E): C 174.947 174.947 174.360 0.587 RESID 51 (E): CA 53.530 53.530 55.266 -1.736 RESID 51 (E): CB 34.069 34.069 33.064 1.005 RESID 52 (G): N 108.717 108.717 112.886 -4.169 RESID 52 (G): C 170.020 170.020 172.316 -2.296 RESID 52 (G): CA 44.267 44.267 44.359 -0.092 RESID 53 (I): N 119.599 119.599 125.154 -5.555 RESID 53 (I): HA 4.916 4.916 4.796 0.120 RESID 53 (I): C 176.261 176.261 175.545 0.716 RESID 53 (I): CA 58.666 58.666 61.861 -3.195 RESID 53 (I): CB 38.514 38.514 39.060 -0.546 RESID 54 (I): N 126.831 126.831 127.384 -0.553 RESID 54 (I): HA 4.562 4.562 4.508 0.054 RESID 54 (I): CA 54.774 54.774 57.811 -3.037 RESID 54 (I): CB 39.352 39.352 39.448 -0.096 RESID 55 (P): C 173.631 173.631 175.534 -1.903 RESID 55 (P): CA 62.024 62.024 62.918 -0.894 RESID 55 (P): CB 26.734 26.734 29.852 -3.118 RESID 56 (E): N 122.765 122.765 119.778 2.987 RESID 56 (E): HA 4.528 4.528 4.466 0.062 RESID 56 (E): C 174.166 174.166 174.590 -0.424 RESID 56 (E): CA 53.885 53.885 54.436 -0.551 RESID 56 (E): CB 33.707 33.707 32.929 0.778 RESID 57 (S): N 119.748 119.748 114.883 4.865 RESID 57 (S): HA 4.144 4.144 5.338 -1.194 RESID 57 (S): CA 56.583 56.583 55.632 0.951 RESID 57 (S): CB 62.633 62.633 63.273 -0.640 RESID 58 (P): C 179.614 179.614 177.363 2.251 RESID 58 (P): CA 65.360 65.360 64.824 0.536 RESID 58 (P): CB 30.461 30.461 31.646 -1.185 RESID 59 (A): N 120.864 120.864 121.652 -0.788 RESID 59 (A): HA 4.519 4.519 4.156 0.363 RESID 59 (A): C 179.421 179.421 179.402 0.019 RESID 59 (A): CA 54.970 54.970 54.781 0.189 RESID 59 (A): CB 18.206 18.206 18.362 -0.156 RESID 60 (K): N 119.663 119.663 118.933 0.730 RESID 60 (K): HA 3.876 3.876 4.144 -0.268 RESID 60 (K): C 179.075 179.075 178.800 0.275 RESID 60 (K): CA 58.527 58.527 58.770 -0.243 RESID 60 (K): CB 31.790 31.790 32.348 -0.558 RESID 61 (L): N 120.274 120.274 120.125 0.149 RESID 61 (L): HA 4.395 4.395 4.436 -0.041 RESID 61 (L): C 177.429 177.429 178.317 -0.888 RESID 61 (L): CA 56.969 56.969 58.319 -1.350 RESID 61 (L): CB 41.168 41.168 41.995 -0.827 RESID 62 (S): N 112.635 112.635 112.086 0.549 RESID 62 (S): HA 3.967 3.967 4.058 -0.091 RESID 62 (S): C 175.145 175.145 175.285 -0.140 RESID 62 (S): CA 61.731 61.731 61.516 0.215 RESID 62 (S): CB 63.288 63.288 62.778 0.510 RESID 63 (D): N 121.374 121.374 121.535 -0.161 RESID 63 (D): HA 4.393 4.393 4.457 -0.064 RESID 63 (D): C 177.564 177.564 178.439 -0.875 RESID 63 (D): CA 57.802 57.802 56.367 1.435 RESID 63 (D): CB 41.339 41.339 41.031 0.308 RESID 64 (F): N 119.423 119.423 119.473 -0.050 RESID 64 (F): HA 3.864 3.864 4.057 -0.193 RESID 64 (F): C 176.624 176.624 176.979 -0.355 RESID 64 (F): CA 60.486 60.486 60.102 0.384 RESID 64 (F): CB 39.444 39.444 38.421 1.023 RESID 65 (L): N 115.895 115.895 116.708 -0.813 RESID 65 (L): HA 3.881 3.881 4.192 -0.311 RESID 65 (L): C 177.118 177.118 177.720 -0.602 RESID 65 (L): CA 55.675 55.675 55.177 0.498 RESID 65 (L): CB 42.014 42.014 41.322 0.692 RESID 66 (Y): N 120.553 120.553 122.557 -2.004 RESID 66 (Y): HA 4.283 4.283 3.875 0.408 RESID 66 (Y): C 176.452 176.452 175.392 1.060 RESID 66 (Y): CA 59.331 59.331 60.798 -1.468 RESID 66 (Y): CB 40.722 40.722 38.599 2.123 RESID 67 (Q): N 115.881 115.881 115.070 0.811 RESID 67 (Q): HA 3.934 3.934 3.860 0.074 RESID 67 (Q): C 177.130 177.130 174.401 2.729 RESID 67 (Q): CA 55.503 55.503 55.238 0.265 RESID 67 (Q): CB 27.959 27.959 28.785 -0.826 RESID 68 (T): N 110.296 110.296 116.563 -6.267 RESID 68 (T): HA 4.292 4.292 3.419 0.873 RESID 68 (T): C 177.759 177.759 174.481 3.278 RESID 68 (T): CA 62.585 62.585 62.440 0.145 RESID 68 (T): CB 68.860 68.860 68.108 0.752 RESID 69 (G): N 109.779 109.779 107.301 2.478 RESID 69 (G): C 174.517 174.517 174.666 -0.149 RESID 69 (G): CA 47.352 47.352 46.308 1.044 RESID 70 (D): N 117.895 117.895 117.637 0.258 RESID 70 (D): HA 4.838 4.838 4.515 0.323 RESID 70 (D): C 176.997 176.997 177.293 -0.296 RESID 70 (D): CA 53.570 53.570 55.254 -1.684 RESID 70 (D): CB 41.634 41.634 40.496 1.138 RESID 71 (R): N 122.868 122.868 120.599 2.269 RESID 71 (R): HA 4.875 4.875 3.214 1.661 RESID 71 (R): C 176.407 176.407 176.744 -0.337 RESID 71 (R): CA 57.751 57.751 58.977 -1.226 RESID 71 (R): CB 29.873 29.873 29.287 0.586 RESID 72 (I): N 108.545 108.545 112.188 -3.643 RESID 72 (I): HA 3.631 3.631 3.812 -0.181 RESID 72 (I): C 176.399 176.399 176.286 0.113 RESID 72 (I): CA 61.770 61.770 62.493 -0.723 RESID 72 (I): CB 36.540 36.540 36.423 0.117 RESID 73 (T): N 114.002 114.002 113.982 0.020 RESID 73 (T): HA 3.919 3.919 4.094 -0.175 RESID 73 (T): C 174.606 174.606 175.029 -0.423 RESID 73 (T): CA 64.444 64.444 64.878 -0.434 RESID 73 (T): CB 68.375 68.375 69.719 -1.344 RESID 74 (W): N 114.518 114.518 117.665 -3.147 RESID 74 (W): HA 4.808 4.808 4.809 -0.001 RESID 74 (W): C 175.546 175.546 174.610 0.936 RESID 74 (W): CA 54.686 54.686 55.598 -0.912 RESID 74 (W): CB 30.692 30.692 29.923 0.769 RESID 75 (D): N 123.005 123.005 121.377 1.628 RESID 75 (D): HA 4.153 4.153 4.564 -0.411 RESID 75 (D): C 175.117 175.117 176.243 -1.126 RESID 75 (D): CA 52.234 52.234 54.706 -2.473 RESID 75 (D): CB 37.218 37.218 43.017 -5.799 RESID 76 (K): N 120.168 120.168 117.821 2.347 RESID 76 (K): HA 4.135 4.135 4.237 -0.102 RESID 76 (K): C 176.794 176.794 177.176 -0.382 RESID 76 (K): CA 55.499 55.499 56.770 -1.271 RESID 76 (K): CB 31.013 31.013 33.460 -2.447 RESID 77 (S): N 114.046 114.046 115.780 -1.734 RESID 77 (S): HA 4.265 4.265 4.839 -0.574 RESID 77 (S): C 173.582 173.582 173.700 -0.118 RESID 77 (S): CA 59.743 59.743 58.546 1.197 RESID 77 (S): CB 63.740 63.740 64.322 -0.582 RESID 78 (L): N 119.968 119.968 120.687 -0.719 RESID 78 (L): HA 4.667 4.667 4.404 0.263 RESID 78 (L): C 175.475 175.475 175.792 -0.317 RESID 78 (L): CA 53.478 53.478 54.386 -0.908 RESID 78 (L): CB 44.631 44.631 43.764 0.868 RESID 79 (Q): N 115.931 115.931 116.626 -0.695 RESID 79 (Q): HA 4.392 4.392 4.478 -0.086 RESID 79 (Q): C 175.220 175.220 174.925 0.295 RESID 79 (Q): CA 56.317 56.317 55.687 0.630 RESID 79 (Q): CB 31.409 31.409 32.471 -1.062 RESID 80 (V): N 118.138 118.138 118.002 0.136 RESID 80 (V): HA 3.987 3.987 4.234 -0.247 RESID 80 (V): C 173.205 173.205 173.646 -0.441 RESID 80 (V): CA 61.277 61.277 61.632 -0.355 RESID 80 (V): CB 37.170 37.170 35.012 2.158 RESID 81 (Y): N 128.849 128.849 127.141 1.708 RESID 81 (Y): HA 4.662 4.662 4.804 -0.142 RESID 81 (Y): C 172.310 172.310 174.426 -2.116 RESID 81 (Y): CA 58.316 58.316 56.841 1.475 RESID 81 (Y): CB 38.789 38.789 41.186 -2.397 RESID 82 (N): N 121.701 121.701 125.388 -3.687 RESID 82 (N): HA 5.040 5.040 5.013 0.026 RESID 82 (N): C 173.823 173.823 173.646 0.177 RESID 82 (N): CA 50.592 50.592 52.750 -2.158 RESID 82 (N): CB 41.113 41.113 41.876 -0.763 RESID 83 (M): N 124.666 124.666 124.398 0.268 RESID 83 (M): HA 4.677 4.677 4.499 0.178 RESID 83 (M): C 175.280 175.280 176.591 -1.311 RESID 83 (M): CA 55.918 55.918 55.512 0.406 RESID 83 (M): CB 31.103 31.103 32.230 -1.127 RESID 84 (V): N 120.486 120.486 124.601 -4.115 RESID 84 (V): HA 4.378 4.378 4.201 0.177 RESID 84 (V): C 175.646 175.646 176.194 -0.548 RESID 84 (V): CA 61.463 61.463 63.472 -2.009 RESID 84 (V): CB 32.106 32.106 32.564 -0.458 RESID 85 (H): N 119.123 119.123 119.890 -0.767 RESID 85 (H): HA 4.504 4.504 4.721 -0.217 RESID 85 (H): C 172.377 172.377 173.406 -1.029 RESID 85 (H): CA 56.983 56.983 55.340 1.643 RESID 85 (H): CB 32.759 32.759 31.697 1.062 RESID 86 (R): N 130.951 130.951 126.472 4.479 RESID 86 (R): HA 4.284 4.284 4.200 0.084 RESID 86 (R): C 174.136 174.136 175.160 -1.024 RESID 86 (R): CA 55.936 55.936 54.967 0.969 RESID 86 (R): CB 29.547 29.547 31.099 -1.552 RESID 87 (I): N 128.363 128.363 120.340 8.023 RESID 87 (I): HA 3.873 3.873 4.238 -0.365 RESID 87 (I): C 175.677 175.677 176.222 -0.545 RESID 87 (I): CA 63.172 63.172 60.896 2.276 RESID 87 (I): CB 38.594 38.594 38.376 0.218 RESID 88 (D): N 116.735 116.735 120.087 -3.352 RESID 88 (D): HA 4.514 4.514 4.730 -0.216 RESID 88 (D): CA 53.431 53.431 52.980 0.451 RESID 88 (D): CB 39.982 39.982 43.359 -3.377 RESID 89 (S): HA 4.165 4.165 4.409 -0.244 RESID 89 (S): C 174.905 174.905 173.842 1.063 RESID 89 (S): CA 61.560 61.560 59.995 1.565 RESID 89 (S): CB 63.238 63.238 63.667 -0.430 RESID 90 (D): N 121.157 121.157 118.220 2.937 RESID 90 (D): HA 4.893 4.893 4.861 0.032 RESID 90 (D): C 174.653 174.653 174.026 0.627 RESID 90 (D): CA 54.794 54.794 53.600 1.194 RESID 90 (D): CB 43.415 43.415 42.060 1.355 RESID 91 (T): N 114.317 114.317 116.028 -1.711 RESID 91 (T): HA 5.866 5.866 5.300 0.566 RESID 91 (T): C 174.424 174.424 172.447 1.977 RESID 91 (T): CA 61.596 61.596 61.960 -0.364 RESID 91 (T): CB 68.970 68.970 70.692 -1.722 RESID 92 (F): N 124.215 124.215 125.160 -0.945 RESID 92 (F): HA 4.934 4.934 4.864 0.070 RESID 92 (F): C 170.565 170.565 174.041 -3.476 RESID 92 (F): CA 56.119 56.119 56.069 0.050 RESID 92 (F): CB 41.015 41.015 43.606 -2.591 RESID 93 (I): N 118.597 118.597 118.039 0.558 RESID 93 (I): HA 4.807 4.807 4.655 0.152 RESID 93 (I): C 174.565 174.565 174.817 -0.252 RESID 93 (I): CA 57.936 57.936 59.943 -2.007 RESID 93 (I): CB 36.938 36.938 41.086 -4.148 RESID 94 (C): N 130.103 130.103 126.937 3.166 RESID 94 (C): HA 5.034 5.034 4.369 0.665 RESID 94 (C): C 172.476 172.476 174.093 -1.617 RESID 94 (C): CA 55.248 55.248 57.617 -2.369 RESID 94 (C): CB 31.075 31.075 26.505 4.570 RESID 95 (H): N 128.284 128.284 127.694 0.590 RESID 95 (H): HA 5.569 5.569 5.248 0.321 RESID 95 (H): C 173.386 173.386 173.950 -0.564 RESID 95 (H): CA 52.498 52.498 53.983 -1.485 RESID 95 (H): CB 34.160 34.160 28.722 5.438 RESID 96 (T): N 124.458 124.458 124.230 0.228 RESID 96 (T): HA 4.827 4.827 4.465 0.362 RESID 96 (T): C 174.121 174.121 173.749 0.372 RESID 96 (T): CA 61.040 61.040 62.003 -0.963 RESID 96 (T): CB 70.662 70.662 69.407 1.254 RESID 97 (I): N 122.996 122.996 130.469 -7.473 RESID 97 (I): HA 4.515 4.515 4.022 0.493 RESID 97 (I): C 177.083 177.083 175.160 1.923 RESID 97 (I): CA 60.245 60.245 61.283 -1.038 RESID 97 (I): CB 40.306 40.306 37.366 2.940 RESID 98 (T): N 120.193 120.193 124.399 -4.206 RESID 98 (T): HA 4.638 4.638 4.577 0.061 RESID 98 (T): C 174.673 174.673 173.236 1.437 RESID 98 (T): CA 62.118 62.118 61.413 0.705 RESID 98 (T): CB 70.283 70.283 70.891 -0.608 RESID 99 (Q): N 116.025 116.025 125.461 -9.436 RESID 99 (Q): HA 4.285 4.285 4.643 -0.358 RESID 99 (Q): C 175.903 175.903 175.145 0.758 RESID 99 (Q): CA 55.308 55.308 54.205 1.103 RESID 99 (Q): CB 28.375 28.375 29.202 -0.827 RESID 100 (S): N 115.526 115.526 117.067 -1.541 RESID 100 (S): HA 4.198 4.198 4.484 -0.286 RESID 100 (S): C 174.014 174.014 173.903 0.111 RESID 100 (S): CA 58.264 58.264 57.949 0.315 RESID 100 (S): CB 63.736 63.736 61.545 2.191 RESID 101 (F): N 121.309 121.309 124.899 -3.590 RESID 101 (F): HA 4.681 4.681 4.757 -0.076 RESID 101 (F): C 175.259 175.259 175.437 -0.178 RESID 101 (F): CA 56.171 56.171 57.455 -1.284 RESID 101 (F): CB 40.649 40.649 39.672 0.977 RESID 102 (A): N 123.242 123.242 132.892 -9.650 RESID 102 (A): HA 4.118 4.118 4.445 -0.327 RESID 102 (A): C 178.263 178.263 176.323 1.940 RESID 102 (A): CA 52.884 52.884 51.251 1.633 RESID 102 (A): CB 17.814 17.814 17.532 0.282 RESID 103 (V): N 119.609 119.609 118.872 0.737 RESID 103 (V): HA 3.634 3.634 3.787 -0.153 RESID 103 (V): C 176.103 176.103 175.524 0.579 RESID 103 (V): CA 62.671 62.671 64.338 -1.667 RESID 103 (V): CB 30.424 30.424 31.259 -0.835 RESID 104 (G): N 110.018 110.018 103.730 6.288 RESID 104 (G): C 174.127 174.127 174.991 -0.864 RESID 104 (G): CA 44.724 44.724 44.655 0.069 RESID 105 (S): N 115.066 115.066 116.268 -1.202 RESID 105 (S): HA 4.143 4.143 4.281 -0.138 RESID 105 (S): C 174.142 174.142 173.481 0.661 RESID 105 (S): CA 59.031 59.031 60.292 -1.261 RESID 105 (S): CB 62.920 62.920 63.780 -0.860 RESID 106 (I): N 121.510 121.510 120.211 1.299 RESID 106 (I): HA 4.144 4.144 4.145 -0.001 RESID 106 (I): C 175.253 175.253 174.692 0.561 RESID 106 (I): CA 60.849 60.849 59.998 0.851 RESID 106 (I): CB 38.332 38.332 40.298 -1.966 RESID 107 (S): N 122.966 122.966 123.577 -0.611 RESID 107 (S): HA 4.490 4.490 4.697 -0.207 RESID 107 (S): CA 57.708 57.708 56.092 1.616 RESID 107 (S): CB 61.737 61.737 62.306 -0.569 RESID 108 (P): HA 4.453 4.453 4.373 0.080 RESID 108 (P): C 170.083 170.083 175.554 -5.471 RESID 108 (P): CA 64.208 64.208 63.835 0.373 RESID 108 (P): CB 31.576 31.576 31.894 -0.318 RESID 109 (R): N 125.119 125.119 123.887 1.232 RESID 109 (R): HA 3.884 3.884 4.631 -0.747 RESID 109 (R): C 175.759 175.759 173.985 1.774 RESID 109 (R): CA 52.507 52.507 54.426 -1.919 RESID 109 (R): CB 35.416 35.416 34.375 1.041 RESID 110 (D): N 116.862 116.862 124.126 -7.264 RESID 110 (D): HA 5.446 5.446 5.144 0.302 RESID 110 (D): C 173.021 173.021 174.597 -1.576 RESID 110 (D): CA 50.665 50.665 52.903 -2.238 RESID 110 (D): CB 45.168 45.168 43.876 1.292 RESID 111 (F): N 113.819 113.819 119.980 -6.161 RESID 111 (F): HA 4.794 4.794 4.857 -0.063 RESID 111 (F): C 174.977 174.977 174.912 0.065 RESID 111 (F): CA 56.057 56.057 55.648 0.409 RESID 111 (F): CB 43.518 43.518 43.075 0.443 RESID 112 (I): N 123.640 123.640 121.606 2.034 RESID 112 (I): HA 4.963 4.963 4.940 0.023 RESID 112 (I): C 173.909 173.909 174.287 -0.378 RESID 112 (I): CA 57.348 57.348 59.861 -2.513 RESID 112 (I): CB 37.257 37.257 38.363 -1.106 RESID 113 (D): N 122.567 122.567 125.416 -2.849 RESID 113 (D): HA 5.307 5.307 5.007 0.300 RESID 113 (D): C 173.411 173.411 174.839 -1.428 RESID 113 (D): CA 52.060 52.060 53.920 -1.860 RESID 113 (D): CB 44.810 44.810 43.900 0.910 RESID 114 (L): N 123.507 123.507 128.983 -5.476 RESID 114 (L): HA 4.450 4.450 4.558 -0.108 RESID 114 (L): C 174.315 174.315 175.120 -0.805 RESID 114 (L): CA 53.454 53.454 54.965 -1.511 RESID 114 (L): CB 44.149 44.149 42.971 1.178 RESID 115 (V): N 130.569 130.569 128.050 2.519 RESID 115 (V): HA 4.400 4.400 4.730 -0.330 RESID 115 (V): C 173.296 173.296 173.268 0.028 RESID 115 (V): CA 61.470 61.470 59.699 1.771 RESID 115 (V): CB 32.174 32.174 34.736 -2.562 RESID 116 (Y): N 126.918 126.918 130.591 -3.673 RESID 116 (Y): HA 6.164 6.164 5.376 0.788 RESID 116 (Y): C 173.673 173.673 174.352 -0.679 RESID 116 (Y): CA 53.935 53.935 55.829 -1.894 RESID 116 (Y): CB 43.076 43.076 40.169 2.907 RESID 117 (I): N 126.112 126.112 130.414 -4.302 RESID 117 (I): HA 5.021 5.021 4.662 0.359 RESID 117 (I): CA 57.189 57.189 60.465 -3.276 RESID 117 (I): CB 40.943 40.943 37.950 2.993 RESID 118 (K): HA 3.780 3.780 4.416 -0.636 RESID 118 (K): C 173.257 173.257 174.605 -1.348 RESID 118 (K): CA 54.140 54.140 54.476 -0.336 RESID 118 (K): CB 35.249 35.249 35.850 -0.601 RESID 119 (R): N 125.399 125.399 126.118 -0.719 RESID 119 (R): HA 4.804 4.804 4.984 -0.180 RESID 119 (R): C 175.845 175.845 175.547 0.298 RESID 119 (R): CA 54.840 54.840 54.365 0.474 RESID 119 (R): CB 29.686 29.686 30.272 -0.586 RESID 120 (Y): N 122.871 122.871 125.954 -3.083 RESID 120 (Y): HA 4.501 4.501 4.384 0.117 RESID 120 (Y): C 175.827 175.827 175.860 -0.033 RESID 120 (Y): CA 57.006 57.006 57.271 -0.265 RESID 120 (Y): CB 40.326 40.326 38.490 1.836 RESID 121 (E): N 119.532 119.532 127.880 -8.348 RESID 121 (E): HA 4.147 4.147 4.005 0.142 RESID 121 (E): C 176.649 176.649 177.360 -0.711 RESID 121 (E): CA 56.898 56.898 58.127 -1.229 RESID 121 (E): CB 29.281 29.281 28.292 0.989 RESID 122 (G): N 109.404 109.404 111.849 -2.445 RESID 122 (G): C 175.257 175.257 174.350 0.907 RESID 122 (G): CA 45.799 45.799 45.492 0.307 RESID 123 (N): N 112.914 112.914 117.459 -4.545 RESID 123 (N): HA 4.328 4.328 4.857 -0.529 RESID 123 (N): C 171.712 171.712 173.846 -2.134 RESID 123 (N): CA 54.040 54.040 53.674 0.366 RESID 123 (N): CB 36.694 36.694 41.599 -4.905 RESID 124 (M): N 114.896 114.896 117.207 -2.311 RESID 124 (M): HA 5.182 5.182 5.118 0.064 RESID 124 (M): C 173.877 173.877 173.632 0.245 RESID 124 (M): CA 53.750 53.750 55.599 -1.849 RESID 124 (M): CB 34.239 34.239 37.962 -3.723 RESID 125 (N): N 124.535 124.535 123.103 1.432 RESID 125 (N): HA 5.566 5.566 5.432 0.134 RESID 125 (N): C 173.916 173.916 174.720 -0.804 RESID 125 (N): CA 51.420 51.420 52.053 -0.633 RESID 125 (N): CB 42.107 42.107 39.364 2.743 RESID 126 (I): N 120.766 120.766 125.403 -4.637 RESID 126 (I): HA 5.400 5.400 5.004 0.396 RESID 126 (I): C 175.992 175.992 174.002 1.990 RESID 126 (I): CA 60.229 60.229 59.260 0.969 RESID 126 (I): CB 40.568 40.568 40.748 -0.180 RESID 127 (I): N 131.913 131.913 125.512 6.401 RESID 127 (I): HA 5.050 5.050 4.789 0.261 RESID 127 (I): C 174.799 174.799 174.944 -0.145 RESID 127 (I): CA 59.891 59.891 59.419 0.472 RESID 127 (I): CB 39.772 39.772 37.742 2.030 RESID 128 (S): N 122.400 122.400 124.352 -1.952 RESID 128 (S): HA 5.580 5.580 4.552 1.028 RESID 128 (S): C 172.763 172.763 173.907 -1.144 RESID 128 (S): CA 56.187 56.187 58.838 -2.651 RESID 128 (S): CB 66.656 66.656 64.295 2.361 RESID 129 (S): N 113.947 113.947 114.013 -0.066 RESID 129 (S): HA 5.704 5.704 4.889 0.815 RESID 129 (S): C 172.571 172.571 172.874 -0.303 RESID 129 (S): CA 55.889 55.889 57.868 -1.979 RESID 129 (S): CB 66.425 66.425 65.825 0.600 RESID 130 (K): N 117.050 117.050 127.277 -10.227 RESID 130 (K): HA 3.882 3.882 4.668 -0.786 RESID 130 (K): C 174.646 174.646 175.775 -1.129 RESID 130 (K): CA 55.295 55.295 54.930 0.365 RESID 130 (K): CB 35.341 35.341 35.407 -0.066 RESID 131 (S): N 122.397 122.397 124.217 -1.820 RESID 131 (S): HA 4.468 4.468 4.546 -0.078 RESID 131 (S): C 172.284 172.284 173.215 -0.931 RESID 131 (S): CA 59.160 59.160 59.426 -0.266 RESID 131 (S): CB 63.528 63.528 62.492 1.036 RESID 132 (V): N 110.802 110.802 125.672 -14.870 RESID 132 (V): HA 4.664 4.664 4.152 0.512 RESID 132 (V): C 174.298 174.298 174.852 -0.554 RESID 132 (V): CA 58.311 58.311 60.738 -2.427 RESID 132 (V): CB 36.268 36.268 35.380 0.888 RESID 133 (D): N 120.638 120.638 129.307 -8.669 RESID 133 (D): HA 4.669 4.669 3.898 0.771 RESID 133 (D): C 175.097 175.097 174.966 0.131 RESID 133 (D): CA 53.626 53.626 53.188 0.438 RESID 133 (D): CB 41.293 41.293 39.006 2.287 RESID 134 (F): N 124.955 124.955 120.793 4.162 RESID 134 (F): HA 5.197 5.197 5.125 0.072 RESID 134 (F): CA 53.945 53.945 54.928 -0.983 RESID 134 (F): CB 41.914 41.914 37.692 4.222 RESID 135 (P): HA 4.156 4.156 4.028 0.128 RESID 135 (P): C 176.345 176.345 176.623 -0.278 RESID 135 (P): CA 64.849 64.849 65.179 -0.330 RESID 135 (P): CB 31.656 31.656 31.466 0.190 RESID 136 (E): N 114.527 114.527 112.459 2.068 RESID 136 (E): HA 3.775 3.775 3.957 -0.182 RESID 136 (E): C 175.166 175.166 176.457 -1.291 RESID 136 (E): CA 57.898 57.898 56.351 1.547 RESID 136 (E): CB 29.097 29.097 28.831 0.266 RESID 137 (Y): N 117.394 117.394 121.511 -4.117 RESID 137 (Y): HA 4.508 4.508 4.272 0.236 RESID 137 (Y): CA 55.684 55.684 60.993 -5.309 RESID 137 (Y): CB 39.825 39.825 36.734 3.091 RESID 139 (P): HA 4.302 4.302 4.483 -0.181 RESID 139 (P): C 175.921 175.921 176.070 -0.149 RESID 139 (P): CA 63.487 63.487 62.016 1.471 RESID 139 (P): CB 31.420 31.420 33.290 -1.870 RESID 140 (S): N 120.624 120.624 113.452 7.172 RESID 140 (S): HA 4.801 4.801 4.868 -0.067 RESID 140 (S): C 174.609 174.609 175.026 -0.417 RESID 140 (S): CA 56.170 56.170 57.354 -1.184 RESID 140 (S): CB 66.261 66.261 65.225 1.036 RESID 141 (S): N 114.421 114.421 113.877 0.544 RESID 141 (S): HA 3.930 3.930 4.462 -0.532 RESID 141 (S): C 175.136 175.136 175.443 -0.307 RESID 141 (S): CA 59.248 59.248 59.696 -0.448 RESID 141 (S): CB 62.890 62.890 63.119 -0.229 RESID 142 (N): N 117.111 117.111 118.104 -0.993 RESID 142 (N): HA 4.138 4.138 4.617 -0.479 RESID 142 (N): C 173.560 173.560 175.084 -1.524 RESID 142 (N): CA 54.284 54.284 53.952 0.332 RESID 142 (N): CB 38.419 38.419 38.644 -0.225 RESID 143 (Y): N 113.817 113.817 119.212 -5.395 RESID 143 (Y): HA 4.667 4.667 4.689 -0.022 RESID 143 (Y): C 175.094 175.094 174.691 0.403 RESID 143 (Y): CA 54.238 54.238 57.126 -2.888 RESID 143 (Y): CB 41.456 41.456 38.877 2.579 RESID 144 (I): N 123.405 123.405 125.220 -1.815 RESID 144 (I): HA 3.986 3.986 4.474 -0.488 RESID 144 (I): C 174.733 174.733 175.039 -0.306 RESID 144 (I): CA 60.407 60.407 59.019 1.388 RESID 144 (I): CB 38.228 38.228 39.266 -1.038 RESID 145 (R): N 129.790 129.790 130.358 -0.568 RESID 145 (R): HA 4.949 4.949 4.534 0.415 RESID 145 (R): C 176.201 176.201 176.993 -0.792 RESID 145 (R): CA 52.885 52.885 55.734 -2.849 RESID 145 (R): CB 26.459 26.459 28.818 -2.359 RESID 146 (G): N 117.026 117.026 113.047 3.979 RESID 146 (G): C 171.220 171.220 174.008 -2.788 RESID 146 (G): CA 43.501 43.501 45.345 -1.844 RESID 147 (Y): N 119.717 119.717 128.393 -8.676 RESID 147 (Y): HA 4.265 4.265 4.505 -0.240 RESID 147 (Y): C 172.951 172.951 175.128 -2.177 RESID 147 (Y): CA 58.658 58.658 56.805 1.853 RESID 147 (Y): CB 42.261 42.261 37.508 4.753 RESID 148 (N): N 126.464 126.464 125.818 0.646 RESID 148 (N): HA 5.002 5.002 4.767 0.235 RESID 148 (N): C 175.217 175.217 174.492 0.725 RESID 148 (N): CA 52.824 52.824 52.788 0.036 RESID 148 (N): CB 37.764 37.764 38.029 -0.265 RESID 149 (H): N 125.914 125.914 125.527 0.387 RESID 149 (H): HA 4.493 4.493 4.613 -0.120 RESID 149 (H): CA 57.073 57.073 56.620 0.453 RESID 149 (H): CB 28.008 28.008 30.044 -2.036 RESID 150 (P): HA 4.006 4.006 4.051 -0.045 RESID 150 (P): C 174.161 174.161 175.779 -1.618 RESID 150 (P): CA 65.224 65.224 64.167 1.057 RESID 150 (P): CB 29.640 29.640 29.838 -0.198 RESID 151 (C): N 118.319 118.319 115.500 2.819 RESID 151 (C): HA 4.915 4.915 3.899 1.016 RESID 151 (C): C 172.580 172.580 174.152 -1.572 RESID 151 (C): CA 55.904 55.904 55.615 0.289 RESID 151 (C): CB 30.326 30.326 29.842 0.484 RESID 152 (G): N 104.204 104.204 106.306 -2.102 RESID 152 (G): C 171.543 171.543 171.652 -0.109 RESID 152 (G): CA 45.960 45.960 45.590 0.370 RESID 153 (F): N 117.126 117.126 120.316 -3.190 RESID 153 (F): HA 5.329 5.329 4.779 0.550 RESID 153 (F): C 174.018 174.018 173.305 0.713 RESID 153 (F): CA 55.592 55.592 57.758 -2.166 RESID 153 (F): CB 42.285 42.285 41.659 0.626 RESID 154 (V): N 123.983 123.983 123.701 0.282 RESID 154 (V): HA 4.663 4.663 4.628 0.035 RESID 154 (V): C 175.657 175.657 173.708 1.949 RESID 154 (V): CA 61.516 61.516 59.788 1.728 RESID 154 (V): CB 32.126 32.126 34.343 -2.217 RESID 155 (C): N 125.801 125.801 127.842 -2.041 RESID 155 (C): HA 5.249 5.249 5.220 0.029 RESID 155 (C): C 173.181 173.181 173.818 -0.637 RESID 155 (C): CA 56.088 56.088 56.817 -0.729 RESID 155 (C): CB 29.671 29.671 29.040 0.631 RESID 156 (S): N 118.541 118.541 125.762 -7.221 RESID 156 (S): HA 5.217 5.217 5.452 -0.235 RESID 156 (S): CA 56.150 56.150 55.295 0.855 RESID 156 (S): CB 63.146 63.146 64.208 -1.062 RESID 157 (P): HA 4.787 4.787 4.264 0.523 RESID 157 (P): C 177.207 177.207 176.409 0.798 RESID 157 (P): CA 62.404 62.404 63.434 -1.030 RESID 157 (P): CB 31.574 31.574 31.939 -0.365 RESID 158 (M): N 124.337 124.337 123.675 0.662 RESID 158 (M): HA 4.137 4.137 4.551 -0.414 RESID 158 (M): C 177.137 177.137 178.464 -1.327 RESID 158 (M): CA 55.442 55.442 53.824 1.618 RESID 158 (M): CB 31.358 31.358 33.096 -1.738 RESID 159 (E): N 127.758 127.758 120.795 6.963 RESID 159 (E): HA 3.770 3.770 4.148 -0.378 RESID 159 (E): C 178.075 178.075 176.605 1.470 RESID 159 (E): CA 59.796 59.796 58.709 1.087 RESID 159 (E): CB 28.778 28.778 29.683 -0.905 RESID 160 (E): N 114.635 114.635 117.518 -2.883 RESID 160 (E): HA 4.011 4.011 4.632 -0.621 RESID 160 (E): C 176.361 176.361 176.607 -0.246 RESID 160 (E): CA 57.112 57.112 55.007 2.105 RESID 160 (E): CB 28.931 28.931 27.942 0.989 RESID 161 (N): N 112.561 112.561 120.106 -7.545 RESID 161 (N): HA 4.666 4.666 4.722 -0.056 RESID 161 (N): CA 50.668 50.668 56.770 -6.103 RESID 161 (N): CB 37.895 37.895 35.413 2.482 RESID 162 (P): HA 3.656 3.656 4.333 -0.677 RESID 162 (P): C 175.517 175.517 176.007 -0.490 RESID 162 (P): CA 63.654 63.654 64.346 -0.691 RESID 162 (P): CB 31.431 31.431 31.375 0.056 RESID 163 (A): N 119.302 119.302 117.866 1.436 RESID 163 (A): HA 4.138 4.138 4.328 -0.190 RESID 163 (A): C 175.884 175.884 175.562 0.322 RESID 163 (A): CA 52.124 52.124 52.305 -0.181 RESID 163 (A): CB 18.183 18.183 21.360 -3.177 RESID 164 (Y): N 117.746 117.746 116.832 0.914 RESID 164 (Y): HA 4.903 4.903 4.995 -0.092 RESID 164 (Y): C 175.333 175.333 173.960 1.373 RESID 164 (Y): CA 53.047 53.047 57.127 -4.080 RESID 164 (Y): CB 40.030 40.030 41.873 -1.843 RESID 165 (S): N 113.196 113.196 117.719 -4.523 RESID 165 (S): HA 5.198 5.198 4.858 0.340 RESID 165 (S): C 173.920 173.920 172.692 1.228 RESID 165 (S): CA 58.270 58.270 57.574 0.696 RESID 165 (S): CB 66.644 66.644 66.513 0.131 RESID 166 (K): N 124.211 124.211 124.882 -0.671 RESID 166 (K): HA 4.467 4.467 4.648 -0.181 RESID 166 (K): C 174.470 174.470 174.775 -0.305 RESID 166 (K): CA 55.851 55.851 54.591 1.260 RESID 166 (K): CB 32.848 32.848 32.968 -0.120 RESID 167 (L): N 129.203 129.203 130.493 -1.290 RESID 167 (L): HA 5.217 5.217 4.563 0.654 RESID 167 (L): C 174.058 174.058 174.077 -0.019 RESID 167 (L): CA 52.767 52.767 53.833 -1.066 RESID 167 (L): CB 43.964 43.964 42.528 1.436 RESID 168 (V): N 125.520 125.520 127.301 -1.781 RESID 168 (V): HA 4.808 4.808 5.116 -0.308 RESID 168 (V): C 173.878 173.878 172.942 0.936 RESID 168 (V): CA 60.375 60.375 59.874 0.501 RESID 168 (V): CB 33.519 33.519 35.831 -2.312 RESID 169 (M): N 127.688 127.688 127.328 0.360 RESID 169 (M): HA 5.230 5.230 5.094 0.136 RESID 169 (M): C 173.811 173.811 173.476 0.335 RESID 169 (M): CA 52.459 52.459 54.021 -1.562 RESID 169 (M): CB 36.031 36.031 37.042 -1.011 RESID 170 (F): N 122.586 122.586 122.216 0.370 RESID 170 (F): HA 5.822 5.822 5.660 0.162 RESID 170 (F): C 175.993 175.993 172.328 3.665 RESID 170 (F): CA 56.405 56.405 55.063 1.341 RESID 170 (F): CB 41.772 41.772 42.745 -0.973 RESID 171 (V): N 123.507 123.507 120.973 2.534 RESID 171 (V): HA 4.147 4.147 4.514 -0.367 RESID 171 (V): C 173.402 173.402 173.838 -0.436 RESID 171 (V): CA 61.800 61.800 61.063 0.737 RESID 171 (V): CB 35.886 35.886 36.722 -0.836 RESID 172 (Q): N 134.714 134.714 128.666 6.048 RESID 172 (Q): HA 3.104 3.104 4.801 -1.697 RESID 172 (Q): C 173.141 173.141 174.608 -1.467 RESID 172 (Q): CA 54.422 54.422 53.611 0.811 RESID 172 (Q): CB 30.103 30.103 29.947 0.156 RESID 173 (T): N 120.184 120.184 118.520 1.664 RESID 173 (T): HA 3.609 3.609 4.395 -0.786 RESID 173 (T): C 171.989 171.989 175.037 -3.048 RESID 173 (T): CA 62.952 62.952 64.249 -1.297 RESID 173 (T): CB 71.553 71.553 69.575 1.978 RESID 174 (E): N 128.268 128.268 124.721 3.547 RESID 174 (E): HA 4.514 4.514 4.611 -0.097 RESID 174 (E): C 175.466 175.466 177.697 -2.231 RESID 174 (E): CA 54.671 54.671 57.749 -3.078 RESID 174 (E): CB 30.415 30.415 30.640 -0.225 RESID 175 (M): N 124.587 124.587 113.363 11.224 RESID 175 (M): HA 5.188 5.188 4.166 1.022 RESID 175 (M): C 176.764 176.764 174.378 2.386 RESID 175 (M): CA 56.076 56.076 55.830 0.246 RESID 175 (M): CB 31.805 31.805 31.026 0.779 RESID 176 (R): N 110.921 110.921 118.622 -7.701 RESID 176 (R): HA 3.997 3.997 4.240 -0.243 RESID 176 (R): C 176.168 176.168 177.124 -0.956 RESID 176 (R): CA 57.217 57.217 56.639 0.578 RESID 176 (R): CB 27.100 27.100 30.781 -3.681 RESID 177 (G): N 108.697 108.697 109.542 -0.845 RESID 177 (G): CA 45.863 45.863 44.630 1.233 RESID 178 (K): HA 4.269 4.269 4.569 -0.300 RESID 178 (K): C 175.891 175.891 175.451 0.440 RESID 178 (K): CA 55.359 55.359 55.179 0.180 RESID 178 (K): CB 31.405 31.405 30.596 0.809 RESID 179 (L): N 122.466 122.466 121.361 1.105 RESID 179 (L): HA 3.824 3.824 4.656 -0.832 RESID 179 (L): C 176.402 176.402 176.693 -0.291 RESID 179 (L): CA 54.452 54.452 53.749 0.703 RESID 179 (L): CB 42.189 42.189 43.793 -1.604 RESID 180 (S): N 121.212 121.212 116.090 5.122 RESID 180 (S): HA 4.867 4.867 4.952 -0.085 RESID 180 (S): CA 55.597 55.597 55.916 -0.319 RESID 180 (S): CB 63.301 63.301 64.104 -0.803 RESID 182 (S): HA 4.118 4.118 4.529 -0.411 RESID 182 (S): C 176.696 176.696 175.645 1.051 RESID 182 (S): CA 60.481 60.481 60.868 -0.387 RESID 182 (S): CB 62.955 62.955 62.348 0.607 RESID 183 (I): N 122.305 122.305 119.618 2.687 RESID 183 (I): HA 3.900 3.900 4.038 -0.138 RESID 183 (I): C 179.089 179.089 177.470 1.619 RESID 183 (I): CA 63.013 63.013 61.167 1.846 RESID 183 (I): CB 36.898 36.898 37.658 -0.760 RESID 184 (I): N 122.697 122.697 121.560 1.137 RESID 184 (I): HA 3.627 3.627 3.814 -0.187 RESID 184 (I): C 177.709 177.709 177.271 0.438 RESID 184 (I): CA 64.723 64.723 65.341 -0.618 RESID 184 (I): CB 37.561 37.561 38.341 -0.780 RESID 185 (E): N 118.506 118.506 119.945 -1.439 RESID 185 (E): HA 3.890 3.890 4.105 -0.215 RESID 185 (E): C 178.186 178.186 177.338 0.848 RESID 185 (E): CA 58.762 58.762 58.757 0.005 RESID 185 (E): CB 29.171 29.171 29.226 -0.055 RESID 186 (K): N 114.808 114.808 117.753 -2.945 RESID 186 (K): HA 4.187 4.187 4.239 -0.052 RESID 186 (K): C 178.163 178.163 178.325 -0.162 RESID 186 (K): CA 57.803 57.803 58.231 -0.428 RESID 186 (K): CB 32.701 32.701 32.797 -0.097 RESID 187 (T): N 111.954 111.954 115.992 -4.038 RESID 187 (T): HA 4.270 4.270 4.056 0.214 RESID 187 (T): C 175.235 175.235 176.939 -1.704 RESID 187 (T): CA 63.578 63.578 66.031 -2.453 RESID 187 (T): CB 70.026 70.026 68.965 1.061 RESID 188 (M): N 120.527 120.527 120.499 0.028 RESID 188 (M): HA 4.202 4.202 4.548 -0.346 RESID 188 (M): CA 58.468 58.468 60.031 -1.563 RESID 188 (M): CB 28.241 28.241 29.803 -1.562 RESID 189 (P): HA 4.652 4.652 4.011 0.641 RESID 189 (P): C 177.602 177.602 178.877 -1.275 RESID 189 (P): CA 66.804 66.804 66.165 0.639 RESID 189 (P): CB 30.449 30.449 30.978 -0.529 RESID 190 (S): N 110.900 110.900 112.435 -1.535 RESID 190 (S): HA 3.977 3.977 4.152 -0.175 RESID 190 (S): C 175.984 175.984 176.539 -0.555 RESID 190 (S): CA 61.750 61.750 61.578 0.172 RESID 190 (S): CB 62.325 62.325 63.055 -0.730 RESID 191 (N): N 121.031 121.031 119.431 1.600 RESID 191 (N): HA 4.272 4.272 4.569 -0.297 RESID 191 (N): C 178.275 178.275 177.613 0.662 RESID 191 (N): CA 55.483 55.483 55.979 -0.496 RESID 191 (N): CB 36.791 36.791 38.473 -1.682 RESID 192 (L): N 121.382 121.382 119.673 1.709 RESID 192 (L): HA 4.143 4.143 4.376 -0.233 RESID 192 (L): C 178.225 178.225 179.343 -1.118 RESID 192 (L): CA 57.525 57.525 57.882 -0.357 RESID 192 (L): CB 39.718 39.718 42.116 -2.398 RESID 193 (V): N 118.953 118.953 118.208 0.745 RESID 193 (V): HA 3.461 3.461 3.707 -0.246 RESID 193 (V): C 177.582 177.582 177.920 -0.338 RESID 193 (V): CA 66.785 66.785 66.256 0.529 RESID 193 (V): CB 31.452 31.452 31.068 0.384 RESID 194 (N): N 115.355 115.355 120.296 -4.941 RESID 194 (N): HA 4.319 4.319 4.471 -0.152 RESID 194 (N): C 176.538 176.538 177.861 -1.323 RESID 194 (N): CA 55.552 55.552 56.459 -0.907 RESID 194 (N): CB 37.290 37.290 37.953 -0.663 RESID 195 (F): N 120.561 120.561 119.772 0.789 RESID 195 (F): HA 4.430 4.430 4.393 0.037 RESID 195 (F): C 176.703 176.703 178.467 -1.764 RESID 195 (F): CA 61.565 61.565 62.254 -0.689 RESID 195 (F): CB 37.876 37.876 39.092 -1.216 RESID 196 (I): N 118.417 118.417 118.989 -0.572 RESID 196 (I): HA 3.456 3.456 3.834 -0.378 RESID 196 (I): C 178.123 178.123 177.350 0.773 RESID 196 (I): CA 62.749 62.749 64.272 -1.523 RESID 196 (I): CB 34.434 34.434 37.916 -3.482 RESID 197 (L): N 118.857 118.857 122.749 -3.892 RESID 197 (L): HA 3.774 3.774 3.869 -0.095 RESID 197 (L): C 179.890 179.890 178.822 1.068 RESID 197 (L): CA 57.945 57.945 58.450 -0.505 RESID 197 (L): CB 39.785 39.785 41.429 -1.644 RESID 198 (N): N 119.506 119.506 117.857 1.649 RESID 198 (N): HA 4.525 4.525 4.482 0.043 RESID 198 (N): C 177.919 177.919 177.462 0.457 RESID 198 (N): CA 55.340 55.340 56.660 -1.320 RESID 198 (N): CB 37.134 37.134 37.673 -0.539 RESID 199 (A): N 126.144 126.144 123.417 2.727 RESID 199 (A): HA 2.786 2.786 2.928 -0.142 RESID 199 (A): C 178.158 178.158 178.962 -0.804 RESID 199 (A): CA 54.439 54.439 54.183 0.256 RESID 199 (A): CB 15.862 15.862 18.430 -2.568 RESID 200 (K): N 116.813 116.813 118.623 -1.810 RESID 200 (K): HA 3.363 3.363 3.878 -0.515 RESID 200 (K): C 178.280 178.280 179.055 -0.775 RESID 200 (K): CA 59.678 59.678 58.824 0.854 RESID 200 (K): CB 31.679 31.679 31.970 -0.291 RESID 201 (D): N 117.272 117.272 117.899 -0.627 RESID 201 (D): HA 4.304 4.304 4.478 -0.174 RESID 201 (D): C 179.052 179.052 178.255 0.797 RESID 201 (D): CA 56.524 56.524 56.457 0.067 RESID 201 (D): CB 40.353 40.353 41.150 -0.797 RESID 202 (G): N 109.550 109.550 107.936 1.614 RESID 202 (G): C 176.028 176.028 175.566 0.462 RESID 202 (G): CA 46.636 46.636 45.934 0.702 RESID 203 (I): N 121.798 121.798 121.320 0.478 RESID 203 (I): HA 2.838 2.838 3.688 -0.850 RESID 203 (I): C 176.415 176.415 176.545 -0.130 RESID 203 (I): CA 62.922 62.922 62.747 0.175 RESID 203 (I): CB 36.512 36.512 38.082 -1.570 RESID 204 (K): N 121.333 121.333 119.430 1.903 RESID 204 (K): HA 3.814 3.814 4.057 -0.243 RESID 204 (K): C 177.319 177.319 178.809 -1.490 RESID 204 (K): CA 57.584 57.584 59.254 -1.670 RESID 204 (K): CB 31.693 31.693 32.113 -0.420 RESID 205 (A): N 119.976 119.976 123.180 -3.204 RESID 205 (A): HA 4.141 4.141 3.970 0.171 RESID 205 (A): C 177.475 177.475 178.143 -0.668 RESID 205 (A): CA 52.217 52.217 54.808 -2.591 RESID 205 (A): CB 18.558 18.558 18.357 0.201 RESID 206 (H): N 118.355 118.355 113.293 5.062 RESID 206 (H): HA 4.370 4.370 4.521 -0.151 RESID 206 (H): C 174.923 174.923 175.867 -0.944 RESID 206 (H): CA 56.585 56.585 56.328 0.257 RESID 206 (H): CB 30.425 30.425 30.449 -0.024 RESID 207 (R): N 123.431 123.431 120.074 3.357 RESID 207 (R): HA 4.171 4.171 4.422 -0.251 RESID 207 (R): C 175.670 175.670 175.932 -0.262 RESID 207 (R): CA 55.322 55.322 57.091 -1.769 RESID 207 (R): CB 30.351 30.351 32.752 -2.401 RESID 208 (T): N 117.776 117.776 114.662 3.114 RESID 208 (T): HA 4.409 4.409 4.710 -0.301 RESID 208 (T): CA 59.768 59.768 59.657 0.112 RESID 208 (T): CB 69.162 69.162 69.501 -0.340 RESID 209 (P): C 176.817 176.817 178.258 -1.441 RESID 209 (P): CA 63.045 63.045 65.222 -2.177 RESID 209 (P): CB 31.640 31.640 31.726 -0.086 RESID 210 (S): N 116.105 116.105 112.625 3.480 RESID 210 (S): HA 4.267 4.267 4.179 0.088 RESID 210 (S): C 174.635 174.635 175.880 -1.245 RESID 210 (S): CA 58.149 58.149 61.382 -3.233 RESID 210 (S): CB 63.472 63.472 63.152 0.320 RESID 211 (R): N 122.951 122.951 118.647 4.304 RESID 211 (R): HA 4.482 4.482 4.564 -0.082 RESID 211 (R): C 176.038 176.038 179.256 -3.218 RESID 211 (R): CA 55.650 55.650 57.189 -1.539 RESID 211 (R): CB 30.351 30.351 30.360 -0.009 RESID 212 (R): N 121.966 121.966 118.873 3.093 RESID 212 (R): HA 4.139 4.139 4.275 -0.136 RESID 212 (R): C 176.569 176.569 176.655 -0.086 RESID 212 (R): CA 56.022 56.022 57.846 -1.824 RESID 212 (R): CB 30.309 30.309 29.972 0.337 RESID 213 (G): N 109.756 109.756 106.596 3.160 RESID 213 (G): C 173.529 173.529 173.420 0.109 RESID 213 (G): CA 44.745 44.745 44.031 0.714 RESID 214 (F): N 119.740 119.740 122.136 -2.396 RESID 214 (F): HA 4.433 4.433 4.323 0.110 RESID 214 (F): CA 57.261 57.261 58.655 -1.394 RESID 214 (F): CB 39.163 39.163 38.949 0.214 RESID 216 (H): C 173.710 173.710 173.813 -0.103 RESID 216 (H): CA 55.699 55.699 56.176 -0.477 RESID 216 (H): CB 30.267 30.267 29.577 0.690 RESID 217 (N): N 125.295 125.295 120.817 4.478 RESID 217 (N): HA 4.392 4.392 4.889 -0.497 RESID 217 (N): C 176.190 176.190 175.479 0.711 RESID 217 (N): CA 54.567 54.567 53.072 1.495 RESID 217 (N): CB 40.400 40.400 38.466 1.934 RESID 218 (S): N 115.420 115.420 121.151 -5.731 RESID 218 (S): HA 4.155 4.155 4.134 0.021 RESID 218 (S): CA 58.189 58.189 60.448 -2.259 RESID 218 (S): CB 63.538 63.538 64.020 -0.482 N HA C CA CB H RESID 3 (F): -0.861 -0.040 1.009 -0.988 -0.148 ----- RESID 4 (K): 0.473 -0.267 2.078 2.088 -1.073 ----- RESID 5 (A): 1.403 -0.240 1.665 0.230 -2.176 ----- RESID 6 (I): 3.173 -0.457 1.518 0.881 0.800 ----- RESID 7 (A): 1.501 -0.428 -0.198 -0.088 -2.875 ----- RESID 8 (Q): -1.385 0.415 0.486 -0.366 -0.536 ----- RESID 9 (Q): 1.584 -0.222 0.581 0.478 -0.697 ----- RESID 10 (T): 0.382 -0.647 -0.757 0.412 -1.342 ----- RESID 11 (A): 0.163 -0.147 0.651 -0.059 -0.434 ----- RESID 12 (Q): 0.277 -0.179 0.302 -0.387 -0.843 ----- RESID 13 (E): 1.486 -0.563 -1.275 -0.328 -1.696 ----- RESID 14 (V): -1.113 -1.365 -1.500 0.462 -1.049 ----- RESID 15 (L): -0.220 -0.542 0.815 -0.110 -0.967 ----- RESID 16 (G): -0.064 ----- 1.726 -0.472 ----- ----- RESID 17 (Y): 5.897 0.016 2.806 -3.141 -4.850 ----- RESID 18 (N): -0.092 -0.490 -0.287 1.568 0.245 ----- RESID 19 (R): -3.387 -0.356 -0.322 -0.613 -0.647 ----- RESID 20 (D): -0.416 0.062 1.809 -0.531 -2.415 ----- RESID 21 (T): 1.290 0.972 2.272 0.436 0.008 ----- RESID 22 (S): -0.734 0.642 0.206 -0.157 0.328 ----- RESID 23 (G): 2.251 ----- 0.662 0.316 ----- ----- RESID 24 (W): 2.693 -0.922 1.463 2.378 -1.132 ----- RESID 25 (K): 4.982 -0.083 0.969 -2.019 -2.046 ----- RESID 26 (V): -1.874 -0.059 1.345 1.148 -1.008 ----- RESID 27 (V): -3.573 0.222 1.408 -0.833 -0.225 ----- RESID 28 (K): 0.270 -0.139 -0.635 0.808 1.589 ----- RESID 29 (T): 2.544 0.589 1.213 -0.516 0.020 ----- RESID 30 (S): 1.077 -0.199 -0.020 -0.260 0.124 ----- RESID 31 (K): 4.643 -0.071 ----- 0.266 -3.258 ----- RESID 32 (K): ----- -0.654 0.795 0.207 -5.670 ----- RESID 33 (I): 8.625 -0.130 1.259 0.758 -1.772 ----- RESID 34 (T): 1.839 0.363 0.347 -0.611 0.706 ----- RESID 35 (V): -2.094 0.313 0.219 -0.716 1.240 ----- RESID 36 (S): 0.774 1.124 -0.861 0.826 3.449 ----- RESID 37 (S): -5.965 0.896 -0.497 0.176 3.791 ----- RESID 38 (K): -10.295 -0.335 -0.651 -0.966 -0.150 ----- RESID 39 (A): 2.311 -0.394 2.377 1.041 -4.114 ----- RESID 40 (S): -1.549 -0.782 0.186 0.359 -2.535 ----- RESID 41 (R): 2.314 0.209 -0.797 -2.878 -0.180 ----- RESID 42 (K): 1.315 -0.014 -1.982 -1.832 -0.494 ----- RESID 43 (F): -0.890 0.266 -3.396 -4.691 1.418 ----- RESID 44 (H): 2.575 0.011 -1.157 -1.378 -2.301 ----- RESID 45 (G): 6.417 ----- -1.205 -0.629 ----- ----- RESID 46 (N): -0.650 0.132 -1.183 0.668 0.616 ----- RESID 47 (L): -0.910 0.461 -0.580 -1.085 -0.128 ----- RESID 48 (Y): -2.166 -0.076 0.037 0.783 1.410 ----- RESID 49 (R): -2.763 -0.392 0.977 -0.836 -1.104 ----- RESID 50 (V): 5.111 -0.240 -0.741 0.109 -2.118 ----- RESID 51 (E): -1.702 0.573 0.587 -1.736 1.005 ----- RESID 52 (G): -4.169 ----- -2.296 -0.092 ----- ----- RESID 53 (I): -5.555 0.120 0.716 -3.195 -0.546 ----- RESID 54 (I): -0.553 0.054 ----- -3.037 -0.096 ----- RESID 55 (P): ----- ----- -1.903 -0.894 -3.118 ----- RESID 56 (E): 2.987 0.062 -0.424 -0.551 0.778 ----- RESID 57 (S): 4.865 -1.194 ----- 0.951 -0.640 ----- RESID 58 (P): ----- ----- 2.251 0.536 -1.185 ----- RESID 59 (A): -0.788 0.363 0.019 0.189 -0.156 ----- RESID 60 (K): 0.730 -0.268 0.275 -0.243 -0.558 ----- RESID 61 (L): 0.149 -0.041 -0.888 -1.350 -0.827 ----- RESID 62 (S): 0.549 -0.091 -0.140 0.215 0.510 ----- RESID 63 (D): -0.161 -0.064 -0.875 1.435 0.308 ----- RESID 64 (F): -0.050 -0.193 -0.355 0.384 1.023 ----- RESID 65 (L): -0.813 -0.311 -0.602 0.498 0.692 ----- RESID 66 (Y): -2.004 0.408 1.060 -1.468 2.123 ----- RESID 67 (Q): 0.811 0.074 2.729 0.265 -0.826 ----- RESID 68 (T): -6.267 0.873 3.278 0.145 0.752 ----- RESID 69 (G): 2.478 ----- -0.149 1.044 ----- ----- RESID 70 (D): 0.258 0.323 -0.296 -1.684 1.138 ----- RESID 71 (R): 2.269 1.661 -0.337 -1.226 0.586 ----- RESID 72 (I): -3.643 -0.181 0.113 -0.723 0.117 ----- RESID 73 (T): 0.020 -0.175 -0.423 -0.434 -1.344 ----- RESID 74 (W): -3.147 -0.001 0.936 -0.912 0.769 ----- RESID 75 (D): 1.628 -0.411 -1.126 -2.473 -5.799 ----- RESID 76 (K): 2.347 -0.102 -0.382 -1.271 -2.447 ----- RESID 77 (S): -1.734 -0.574 -0.118 1.197 -0.582 ----- RESID 78 (L): -0.719 0.263 -0.317 -0.908 0.868 ----- RESID 79 (Q): -0.695 -0.086 0.295 0.630 -1.062 ----- RESID 80 (V): 0.136 -0.247 -0.441 -0.355 2.158 ----- RESID 81 (Y): 1.708 -0.142 -2.116 1.475 -2.397 ----- RESID 82 (N): -3.687 0.026 0.177 -2.158 -0.763 ----- RESID 83 (M): 0.268 0.178 -1.311 0.406 -1.127 ----- RESID 84 (V): -4.115 0.177 -0.548 -2.009 -0.458 ----- RESID 85 (H): -0.767 -0.217 -1.029 1.643 1.062 ----- RESID 86 (R): 4.479 0.084 -1.024 0.969 -1.552 ----- RESID 87 (I): 8.023 -0.365 -0.545 2.276 0.218 ----- RESID 88 (D): -3.352 -0.216 ----- 0.451 -3.377 ----- RESID 89 (S): ----- -0.244 1.063 1.565 -0.430 ----- RESID 90 (D): 2.937 0.032 0.627 1.194 1.355 ----- RESID 91 (T): -1.711 0.566 1.977 -0.364 -1.722 ----- RESID 92 (F): -0.945 0.070 -3.476 0.050 -2.591 ----- RESID 93 (I): 0.558 0.152 -0.252 -2.007 -4.148 ----- RESID 94 (C): 3.166 0.665 -1.617 -2.369 4.570 ----- RESID 95 (H): 0.590 0.321 -0.564 -1.485 5.438 ----- RESID 96 (T): 0.228 0.362 0.372 -0.963 1.254 ----- RESID 97 (I): -7.473 0.493 1.923 -1.038 2.940 ----- RESID 98 (T): -4.206 0.061 1.437 0.705 -0.608 ----- RESID 99 (Q): -9.436 -0.358 0.758 1.103 -0.827 ----- RESID 100 (S): -1.541 -0.286 0.111 0.315 2.191 ----- RESID 101 (F): -3.590 -0.076 -0.178 -1.284 0.977 ----- RESID 102 (A): -9.650 -0.327 1.940 1.633 0.282 ----- RESID 103 (V): 0.737 -0.153 0.579 -1.667 -0.835 ----- RESID 104 (G): 6.288 ----- -0.864 0.069 ----- ----- RESID 105 (S): -1.202 -0.138 0.661 -1.261 -0.860 ----- RESID 106 (I): 1.299 -0.001 0.561 0.851 -1.966 ----- RESID 107 (S): -0.611 -0.207 ----- 1.616 -0.569 ----- RESID 108 (P): ----- 0.080 -5.471 0.373 -0.318 ----- RESID 109 (R): 1.232 -0.747 1.774 -1.919 1.041 ----- RESID 110 (D): -7.264 0.302 -1.576 -2.238 1.292 ----- RESID 111 (F): -6.161 -0.063 0.065 0.409 0.443 ----- RESID 112 (I): 2.034 0.023 -0.378 -2.513 -1.106 ----- RESID 113 (D): -2.849 0.300 -1.428 -1.860 0.910 ----- RESID 114 (L): -5.476 -0.108 -0.805 -1.511 1.178 ----- RESID 115 (V): 2.519 -0.330 0.028 1.771 -2.562 ----- RESID 116 (Y): -3.673 0.788 -0.679 -1.894 2.907 ----- RESID 117 (I): -4.302 0.359 ----- -3.276 2.993 ----- RESID 118 (K): ----- -0.636 -1.348 -0.336 -0.601 ----- RESID 119 (R): -0.719 -0.180 0.298 0.474 -0.586 ----- RESID 120 (Y): -3.083 0.117 -0.033 -0.265 1.836 ----- RESID 121 (E): -8.348 0.142 -0.711 -1.229 0.989 ----- RESID 122 (G): -2.445 ----- 0.907 0.307 ----- ----- RESID 123 (N): -4.545 -0.529 -2.134 0.366 -4.905 ----- RESID 124 (M): -2.311 0.064 0.245 -1.849 -3.723 ----- RESID 125 (N): 1.432 0.134 -0.804 -0.633 2.743 ----- RESID 126 (I): -4.637 0.396 1.990 0.969 -0.180 ----- RESID 127 (I): 6.401 0.261 -0.145 0.472 2.030 ----- RESID 128 (S): -1.952 1.028 -1.144 -2.651 2.361 ----- RESID 129 (S): -0.066 0.815 -0.303 -1.979 0.600 ----- RESID 130 (K): -10.227 -0.786 -1.129 0.365 -0.066 ----- RESID 131 (S): -1.820 -0.078 -0.931 -0.266 1.036 ----- RESID 132 (V): -14.870 0.512 -0.554 -2.427 0.888 ----- RESID 133 (D): -8.669 0.771 0.131 0.438 2.287 ----- RESID 134 (F): 4.162 0.072 ----- -0.983 4.222 ----- RESID 135 (P): ----- 0.128 -0.278 -0.330 0.190 ----- RESID 136 (E): 2.068 -0.182 -1.291 1.547 0.266 ----- RESID 137 (Y): -4.117 0.236 ----- -5.309 3.091 ----- RESID 139 (P): ----- -0.181 -0.149 1.471 -1.870 ----- RESID 140 (S): 7.172 -0.067 -0.417 -1.184 1.036 ----- RESID 141 (S): 0.544 -0.532 -0.307 -0.448 -0.229 ----- RESID 142 (N): -0.993 -0.479 -1.524 0.332 -0.225 ----- RESID 143 (Y): -5.395 -0.022 0.403 -2.888 2.579 ----- RESID 144 (I): -1.815 -0.488 -0.306 1.388 -1.038 ----- RESID 145 (R): -0.568 0.415 -0.792 -2.849 -2.359 ----- RESID 146 (G): 3.979 ----- -2.788 -1.844 ----- ----- RESID 147 (Y): -8.676 -0.240 -2.177 1.853 4.753 ----- RESID 148 (N): 0.646 0.235 0.725 0.036 -0.265 ----- RESID 149 (H): 0.387 -0.120 ----- 0.453 -2.036 ----- RESID 150 (P): ----- -0.045 -1.618 1.057 -0.198 ----- RESID 151 (C): 2.819 1.016 -1.572 0.289 0.484 ----- RESID 152 (G): -2.102 ----- -0.109 0.370 ----- ----- RESID 153 (F): -3.190 0.550 0.713 -2.166 0.626 ----- RESID 154 (V): 0.282 0.035 1.949 1.728 -2.217 ----- RESID 155 (C): -2.041 0.029 -0.637 -0.729 0.631 ----- RESID 156 (S): -7.221 -0.235 ----- 0.855 -1.062 ----- RESID 157 (P): ----- 0.523 0.798 -1.030 -0.365 ----- RESID 158 (M): 0.662 -0.414 -1.327 1.618 -1.738 ----- RESID 159 (E): 6.963 -0.378 1.470 1.087 -0.905 ----- RESID 160 (E): -2.883 -0.621 -0.246 2.105 0.989 ----- RESID 161 (N): -7.545 -0.056 ----- -6.103 2.482 ----- RESID 162 (P): ----- -0.677 -0.490 -0.691 0.056 ----- RESID 163 (A): 1.436 -0.190 0.322 -0.181 -3.177 ----- RESID 164 (Y): 0.914 -0.092 1.373 -4.080 -1.843 ----- RESID 165 (S): -4.523 0.340 1.228 0.696 0.131 ----- RESID 166 (K): -0.671 -0.181 -0.305 1.260 -0.120 ----- RESID 167 (L): -1.290 0.654 -0.019 -1.066 1.436 ----- RESID 168 (V): -1.781 -0.308 0.936 0.501 -2.312 ----- RESID 169 (M): 0.360 0.136 0.335 -1.562 -1.011 ----- RESID 170 (F): 0.370 0.162 3.665 1.341 -0.973 ----- RESID 171 (V): 2.534 -0.367 -0.436 0.737 -0.836 ----- RESID 172 (Q): 6.048 -1.697 -1.467 0.811 0.156 ----- RESID 173 (T): 1.664 -0.786 -3.048 -1.297 1.978 ----- RESID 174 (E): 3.547 -0.097 -2.231 -3.078 -0.225 ----- RESID 175 (M): 11.224 1.022 2.386 0.246 0.779 ----- RESID 176 (R): -7.701 -0.243 -0.956 0.578 -3.681 ----- RESID 177 (G): -0.845 ----- ----- 1.233 ----- ----- RESID 178 (K): ----- -0.300 0.440 0.180 0.809 ----- RESID 179 (L): 1.105 -0.832 -0.291 0.703 -1.604 ----- RESID 180 (S): 5.122 -0.085 ----- -0.319 -0.803 ----- RESID 182 (S): ----- -0.411 1.051 -0.387 0.607 ----- RESID 183 (I): 2.687 -0.138 1.619 1.846 -0.760 ----- RESID 184 (I): 1.137 -0.187 0.438 -0.618 -0.780 ----- RESID 185 (E): -1.439 -0.215 0.848 0.005 -0.055 ----- RESID 186 (K): -2.945 -0.052 -0.162 -0.428 -0.097 ----- RESID 187 (T): -4.038 0.214 -1.704 -2.453 1.061 ----- RESID 188 (M): 0.028 -0.346 ----- -1.563 -1.562 ----- RESID 189 (P): ----- 0.641 -1.275 0.639 -0.529 ----- RESID 190 (S): -1.535 -0.175 -0.555 0.172 -0.730 ----- RESID 191 (N): 1.600 -0.297 0.662 -0.496 -1.682 ----- RESID 192 (L): 1.709 -0.233 -1.118 -0.357 -2.398 ----- RESID 193 (V): 0.745 -0.246 -0.338 0.529 0.384 ----- RESID 194 (N): -4.941 -0.152 -1.323 -0.907 -0.663 ----- RESID 195 (F): 0.789 0.037 -1.764 -0.689 -1.216 ----- RESID 196 (I): -0.572 -0.378 0.773 -1.523 -3.482 ----- RESID 197 (L): -3.892 -0.095 1.068 -0.505 -1.644 ----- RESID 198 (N): 1.649 0.043 0.457 -1.320 -0.539 ----- RESID 199 (A): 2.727 -0.142 -0.804 0.256 -2.568 ----- RESID 200 (K): -1.810 -0.515 -0.775 0.854 -0.291 ----- RESID 201 (D): -0.627 -0.174 0.797 0.067 -0.797 ----- RESID 202 (G): 1.614 ----- 0.462 0.702 ----- ----- RESID 203 (I): 0.478 -0.850 -0.130 0.175 -1.570 ----- RESID 204 (K): 1.903 -0.243 -1.490 -1.670 -0.420 ----- RESID 205 (A): -3.204 0.171 -0.668 -2.591 0.201 ----- RESID 206 (H): 5.062 -0.151 -0.944 0.257 -0.024 ----- RESID 207 (R): 3.357 -0.251 -0.262 -1.769 -2.401 ----- RESID 208 (T): 3.114 -0.301 ----- 0.112 -0.340 ----- RESID 209 (P): ----- ----- -1.441 -2.177 -0.086 ----- RESID 210 (S): 3.480 0.088 -1.245 -3.233 0.320 ----- RESID 211 (R): 4.304 -0.082 -3.218 -1.539 -0.009 ----- RESID 212 (R): 3.093 -0.136 -0.086 -1.824 0.337 ----- RESID 213 (G): 3.160 ----- 0.109 0.714 ----- ----- RESID 214 (F): -2.396 0.110 ----- -1.394 0.214 ----- RESID 216 (H): ----- ----- -0.103 -0.477 0.690 ----- RESID 217 (N): 4.478 -0.497 0.711 1.495 1.934 ----- RESID 218 (S): -5.731 0.021 ----- -2.259 -0.482 ----- DATA CS_STAT_INFO N RMS: 3.803 ppm Count: 198 Average Difference: 0.371 +/- 3.794 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 207 Average Difference: 0.042 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.288 ppm Count: 197 Average Difference: 0.104 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 214 Average Difference: 0.398 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.811 ppm Count: 202 Average Difference: 0.290 +/- 1.792 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 118.225 4.108 RESID 2 (D): HA 4.146 4.146 4.075 0.071 RESID 2 (D): C 176.296 176.296 177.328 -1.032 RESID 2 (D): CA 52.151 52.151 57.125 -4.974 RESID 2 (D): CB 39.756 39.756 38.926 0.830 RESID 3 (F): N 120.769 120.769 119.810 0.959 RESID 3 (F): HA 4.317 4.317 4.230 0.087 RESID 3 (F): C 177.588 177.588 177.649 -0.061 RESID 3 (F): CA 60.179 60.179 60.451 -0.272 RESID 3 (F): CB 38.549 38.549 38.996 -0.447 RESID 4 (K): N 118.096 118.096 119.916 -1.820 RESID 4 (K): HA 3.788 3.788 4.033 -0.245 RESID 4 (K): C 178.538 178.538 178.107 0.431 RESID 4 (K): CA 59.115 59.115 59.168 -0.053 RESID 4 (K): CB 30.555 30.555 32.384 -1.829 RESID 5 (A): N 121.928 121.928 122.272 -0.344 RESID 5 (A): HA 4.018 4.018 4.021 -0.003 RESID 5 (A): C 180.822 180.822 179.874 0.948 RESID 5 (A): CA 54.422 54.422 54.890 -0.468 RESID 5 (A): CB 17.757 17.757 18.292 -0.535 RESID 6 (I): N 119.096 119.096 117.043 2.053 RESID 6 (I): HA 3.618 3.618 3.835 -0.217 RESID 6 (I): C 179.333 179.333 177.834 1.499 RESID 6 (I): CA 64.694 64.694 64.429 0.265 RESID 6 (I): CB 37.945 37.945 37.737 0.208 RESID 7 (A): N 125.217 125.217 123.219 1.998 RESID 7 (A): HA 3.703 3.703 4.096 -0.393 RESID 7 (A): C 179.191 179.191 179.196 -0.005 RESID 7 (A): CA 54.860 54.860 55.010 -0.150 RESID 7 (A): CB 15.957 15.957 18.486 -2.529 RESID 8 (Q): N 115.811 115.811 117.342 -1.531 RESID 8 (Q): HA 3.837 3.837 3.374 0.463 RESID 8 (Q): C 178.863 178.863 178.692 0.171 RESID 8 (Q): CA 58.629 58.629 59.033 -0.404 RESID 8 (Q): CB 27.625 27.625 28.298 -0.673 RESID 9 (Q): N 119.722 119.722 116.836 2.886 RESID 9 (Q): HA 3.991 3.991 4.175 -0.184 RESID 9 (Q): C 179.015 179.015 177.939 1.076 RESID 9 (Q): CA 58.499 58.499 58.117 0.382 RESID 9 (Q): CB 27.823 27.823 28.785 -0.962 RESID 10 (T): N 117.989 117.989 115.637 2.352 RESID 10 (T): HA 3.624 3.624 4.091 -0.467 RESID 10 (T): C 175.424 175.424 175.807 -0.383 RESID 10 (T): CA 66.689 66.689 65.538 1.151 RESID 10 (T): CB 67.309 67.309 68.854 -1.545 RESID 11 (A): N 124.197 124.197 124.364 -0.167 RESID 11 (A): HA 3.954 3.954 4.266 -0.312 RESID 11 (A): C 180.261 180.261 179.074 1.187 RESID 11 (A): CA 55.441 55.441 55.462 -0.021 RESID 11 (A): CB 17.787 17.787 18.603 -0.816 RESID 12 (Q): N 116.534 116.534 114.754 1.780 RESID 12 (Q): HA 3.894 3.894 4.191 -0.297 RESID 12 (Q): C 178.687 178.687 177.409 1.278 RESID 12 (Q): CA 58.094 58.094 57.609 0.485 RESID 12 (Q): CB 27.890 27.890 28.235 -0.345 RESID 13 (E): N 121.695 121.695 120.153 1.542 RESID 13 (E): HA 3.652 3.652 3.969 -0.317 RESID 13 (E): C 178.191 178.191 178.526 -0.335 RESID 13 (E): CA 58.995 58.995 58.248 0.747 RESID 13 (E): CB 28.219 28.219 29.488 -1.269 RESID 14 (V): N 119.210 119.210 120.598 -1.388 RESID 14 (V): HA 2.817 2.817 3.982 -1.165 RESID 14 (V): C 177.157 177.157 177.751 -0.594 RESID 14 (V): CA 65.978 65.978 64.750 1.228 RESID 14 (V): CB 30.934 30.934 32.195 -1.261 RESID 15 (L): N 121.125 121.125 120.750 0.375 RESID 15 (L): HA 3.663 3.663 4.161 -0.498 RESID 15 (L): C 179.097 179.097 178.205 0.892 RESID 15 (L): CA 57.935 57.935 57.786 0.149 RESID 15 (L): CB 40.898 40.898 41.655 -0.757 RESID 16 (G): N 104.873 104.873 105.373 -0.500 RESID 16 (G): C 177.490 177.490 174.961 2.529 RESID 16 (G): CA 46.669 46.669 46.312 0.357 RESID 17 (Y): N 122.752 122.752 117.457 5.295 RESID 17 (Y): HA 4.587 4.587 4.336 0.251 RESID 17 (Y): C 178.789 178.789 177.229 1.560 RESID 17 (Y): CA 56.815 56.815 58.003 -1.188 RESID 17 (Y): CB 34.182 34.182 38.683 -4.501 RESID 18 (N): N 115.698 115.698 119.102 -3.404 RESID 18 (N): HA 4.481 4.481 4.503 -0.022 RESID 18 (N): C 175.851 175.851 176.336 -0.485 RESID 18 (N): CA 55.948 55.948 56.315 -0.367 RESID 18 (N): CB 39.822 39.822 38.585 1.237 RESID 19 (R): N 114.982 114.982 113.768 1.214 RESID 19 (R): HA 4.146 4.146 4.502 -0.356 RESID 19 (R): C 175.244 175.244 175.298 -0.054 RESID 19 (R): CA 55.981 55.981 54.750 1.231 RESID 19 (R): CB 30.491 30.491 29.799 0.692 RESID 20 (D): N 120.303 120.303 123.699 -3.396 RESID 20 (D): HA 4.684 4.684 4.637 0.047 RESID 20 (D): C 176.870 176.870 174.796 2.074 RESID 20 (D): CA 52.969 52.969 53.079 -0.110 RESID 20 (D): CB 39.905 39.905 39.202 0.703 RESID 21 (T): N 116.502 116.502 114.985 1.517 RESID 21 (T): HA 4.667 4.667 3.655 1.012 RESID 21 (T): C 175.068 175.068 173.459 1.609 RESID 21 (T): CA 61.135 61.135 60.822 0.313 RESID 21 (T): CB 68.622 68.622 68.926 -0.304 RESID 22 (S): N 119.005 119.005 121.561 -2.556 RESID 22 (S): HA 4.865 4.865 4.302 0.563 RESID 22 (S): C 173.891 173.891 175.071 -1.180 RESID 22 (S): CA 57.432 57.432 58.845 -1.413 RESID 22 (S): CB 65.304 65.304 63.387 1.917 RESID 23 (G): N 109.247 109.247 112.730 -3.483 RESID 23 (G): C 174.150 174.150 173.446 0.704 RESID 23 (G): CA 45.737 45.737 44.468 1.269 RESID 24 (W): N 120.504 120.504 120.430 0.074 RESID 24 (W): HA 4.270 4.270 5.160 -0.890 RESID 24 (W): C 176.024 176.024 174.289 1.735 RESID 24 (W): CA 56.522 56.522 53.019 3.503 RESID 24 (W): CB 29.949 29.949 30.961 -1.012 RESID 25 (K): N 124.399 124.399 120.132 4.267 RESID 25 (K): HA 4.502 4.502 4.494 0.008 RESID 25 (K): C 176.084 176.084 174.310 1.774 RESID 25 (K): CA 54.223 54.223 55.971 -1.748 RESID 25 (K): CB 33.853 33.853 34.779 -0.926 RESID 26 (V): N 126.821 126.821 124.099 2.722 RESID 26 (V): HA 3.973 3.973 4.034 -0.061 RESID 26 (V): C 176.604 176.604 176.164 0.440 RESID 26 (V): CA 64.412 64.412 62.933 1.479 RESID 26 (V): CB 31.115 31.115 31.332 -0.217 RESID 27 (V): N 124.356 124.356 121.136 3.220 RESID 27 (V): HA 4.462 4.462 4.234 0.228 RESID 27 (V): C 175.963 175.963 175.334 0.629 RESID 27 (V): CA 61.863 61.863 62.213 -0.350 RESID 27 (V): CB 33.011 33.011 32.488 0.523 RESID 28 (K): N 120.454 120.454 121.502 -1.048 RESID 28 (K): HA 4.407 4.407 4.596 -0.189 RESID 28 (K): C 173.212 173.212 174.126 -0.914 RESID 28 (K): CA 56.598 56.598 55.809 0.789 RESID 28 (K): CB 35.983 35.983 35.379 0.604 RESID 29 (T): N 120.504 120.504 114.279 6.225 RESID 29 (T): HA 5.244 5.244 4.734 0.510 RESID 29 (T): C 174.018 174.018 173.066 0.952 RESID 29 (T): CA 59.868 59.868 60.276 -0.408 RESID 29 (T): CB 70.256 70.256 71.497 -1.241 RESID 30 (S): N 120.172 120.172 117.334 2.838 RESID 30 (S): HA 4.659 4.659 4.889 -0.230 RESID 30 (S): C 173.559 173.559 174.090 -0.531 RESID 30 (S): CA 57.151 57.151 56.626 0.525 RESID 30 (S): CB 64.401 64.401 64.382 0.020 RESID 31 (K): N 124.389 124.389 120.137 4.252 RESID 31 (K): HA 4.402 4.402 4.455 -0.053 RESID 31 (K): CA 57.077 57.077 56.877 0.200 RESID 31 (K): CB 29.046 29.046 32.907 -3.861 RESID 32 (K): HA 3.746 3.746 4.481 -0.735 RESID 32 (K): C 175.741 175.741 174.839 0.902 RESID 32 (K): CA 57.253 57.253 56.581 0.672 RESID 32 (K): CB 29.089 29.089 34.314 -5.225 RESID 33 (I): N 124.429 124.429 113.951 10.478 RESID 33 (I): HA 4.664 4.664 4.920 -0.256 RESID 33 (I): C 175.558 175.558 174.080 1.478 RESID 33 (I): CA 59.961 59.961 58.975 0.986 RESID 33 (I): CB 38.530 38.530 41.137 -2.607 RESID 34 (T): N 120.542 120.542 117.507 3.035 RESID 34 (T): HA 4.946 4.946 4.861 0.085 RESID 34 (T): C 173.716 173.716 173.204 0.512 RESID 34 (T): CA 61.772 61.772 62.534 -0.762 RESID 34 (T): CB 70.808 70.808 70.801 0.007 RESID 35 (V): N 127.355 127.355 124.144 3.211 RESID 35 (V): HA 4.914 4.914 4.837 0.077 RESID 35 (V): C 174.900 174.900 174.242 0.658 RESID 35 (V): CA 60.669 60.669 59.665 1.004 RESID 35 (V): CB 33.014 33.014 32.023 0.991 RESID 36 (S): N 123.669 123.669 123.631 0.038 RESID 36 (S): HA 5.852 5.852 4.587 1.265 RESID 36 (S): C 172.609 172.609 173.773 -1.164 RESID 36 (S): CA 56.620 56.620 56.937 -0.317 RESID 36 (S): CB 66.104 66.104 63.544 2.560 RESID 37 (S): N 115.683 115.683 120.274 -4.591 RESID 37 (S): HA 5.822 5.822 4.789 1.033 RESID 37 (S): C 173.183 173.183 174.336 -1.153 RESID 37 (S): CA 56.845 56.845 56.697 0.148 RESID 37 (S): CB 67.888 67.888 63.799 4.089 RESID 38 (K): N 117.976 117.976 126.842 -8.866 RESID 38 (K): HA 4.290 4.290 4.651 -0.361 RESID 38 (K): C 173.875 173.875 175.451 -1.576 RESID 38 (K): CA 54.917 54.917 54.494 0.423 RESID 38 (K): CB 34.697 34.697 33.395 1.302 RESID 39 (A): N 122.788 122.788 120.502 2.286 RESID 39 (A): HA 4.139 4.139 4.195 -0.056 RESID 39 (A): C 178.207 178.207 176.640 1.567 RESID 39 (A): CA 52.492 52.492 52.871 -0.379 RESID 39 (A): CB 17.512 17.512 18.465 -0.953 RESID 40 (S): N 115.317 115.317 121.718 -6.401 RESID 40 (S): HA 3.991 3.991 4.556 -0.565 RESID 40 (S): C 175.788 175.788 175.326 0.462 RESID 40 (S): CA 57.766 57.766 57.870 -0.104 RESID 40 (S): CB 62.928 62.928 63.298 -0.370 RESID 41 (R): N 124.352 124.352 125.844 -1.492 RESID 41 (R): HA 4.332 4.332 4.155 0.177 RESID 41 (R): C 176.820 176.820 177.461 -0.641 RESID 41 (R): CA 55.609 55.609 57.722 -2.113 RESID 41 (R): CB 29.732 29.732 29.783 -0.051 RESID 42 (K): N 117.484 117.484 118.513 -1.029 RESID 42 (K): HA 4.138 4.138 4.110 0.028 RESID 42 (K): C 174.695 174.695 176.934 -2.239 RESID 42 (K): CA 54.752 54.752 58.834 -4.082 RESID 42 (K): CB 32.317 32.317 32.510 -0.193 RESID 43 (F): N 115.567 115.567 116.711 -1.144 RESID 43 (F): HA 4.480 4.480 4.498 -0.018 RESID 43 (F): C 172.238 172.238 174.121 -1.883 RESID 43 (F): CA 54.147 54.147 59.269 -5.122 RESID 43 (F): CB 38.506 38.506 40.559 -2.053 RESID 44 (H): N 118.366 118.366 118.635 -0.269 RESID 44 (H): HA 4.657 4.657 4.911 -0.254 RESID 44 (H): C 173.209 173.209 174.520 -1.311 RESID 44 (H): CA 54.180 54.180 54.970 -0.790 RESID 44 (H): CB 27.387 27.387 30.627 -3.240 RESID 45 (G): N 113.131 113.131 111.226 1.905 RESID 45 (G): C 170.998 170.998 172.370 -1.372 RESID 45 (G): CA 44.204 44.204 45.232 -1.028 RESID 46 (N): N 117.871 117.871 119.037 -1.166 RESID 46 (N): HA 4.936 4.936 5.058 -0.122 RESID 46 (N): C 172.941 172.941 174.532 -1.591 RESID 46 (N): CA 52.825 52.825 52.370 0.455 RESID 46 (N): CB 40.700 40.700 41.714 -1.014 RESID 47 (L): N 122.499 122.499 125.004 -2.505 RESID 47 (L): HA 4.798 4.798 4.499 0.299 RESID 47 (L): C 174.649 174.649 175.329 -0.680 RESID 47 (L): CA 53.634 53.634 55.418 -1.784 RESID 47 (L): CB 42.959 42.959 43.777 -0.818 RESID 48 (Y): N 123.099 123.099 124.796 -1.697 RESID 48 (Y): HA 5.307 5.307 5.181 0.126 RESID 48 (Y): C 174.407 174.407 174.001 0.406 RESID 48 (Y): CA 57.407 57.407 57.081 0.326 RESID 48 (Y): CB 42.205 42.205 42.000 0.205 RESID 49 (R): N 121.786 121.786 126.402 -4.616 RESID 49 (R): HA 4.892 4.892 5.269 -0.377 RESID 49 (R): C 174.594 174.594 174.053 0.541 RESID 49 (R): CA 53.395 53.395 54.669 -1.274 RESID 49 (R): CB 33.130 33.130 33.342 -0.212 RESID 50 (V): N 129.112 129.112 125.772 3.340 RESID 50 (V): HA 5.176 5.176 5.308 -0.132 RESID 50 (V): C 173.153 173.153 174.071 -0.918 RESID 50 (V): CA 59.039 59.039 59.709 -0.670 RESID 50 (V): CB 33.643 33.643 35.115 -1.472 RESID 51 (E): N 125.509 125.509 127.296 -1.787 RESID 51 (E): HA 5.616 5.616 5.299 0.317 RESID 51 (E): C 174.947 174.947 174.727 0.220 RESID 51 (E): CA 53.530 53.530 55.371 -1.841 RESID 51 (E): CB 34.069 34.069 33.349 0.720 RESID 52 (G): N 108.717 108.717 112.324 -3.607 RESID 52 (G): C 170.020 170.020 172.078 -2.058 RESID 52 (G): CA 44.267 44.267 44.181 0.086 RESID 53 (I): N 119.599 119.599 122.213 -2.614 RESID 53 (I): HA 4.916 4.916 4.962 -0.046 RESID 53 (I): C 176.261 176.261 175.449 0.812 RESID 53 (I): CA 58.666 58.666 61.121 -2.455 RESID 53 (I): CB 38.514 38.514 39.559 -1.045 RESID 54 (I): N 126.831 126.831 128.100 -1.269 RESID 54 (I): HA 4.562 4.562 4.528 0.034 RESID 54 (I): CA 54.774 54.774 58.019 -3.245 RESID 54 (I): CB 39.352 39.352 39.602 -0.250 RESID 55 (P): C 173.631 173.631 175.537 -1.906 RESID 55 (P): CA 62.024 62.024 62.685 -0.661 RESID 55 (P): CB 26.734 26.734 29.696 -2.962 RESID 56 (E): N 122.765 122.765 119.851 2.914 RESID 56 (E): HA 4.528 4.528 4.521 0.007 RESID 56 (E): C 174.166 174.166 174.630 -0.464 RESID 56 (E): CA 53.885 53.885 54.186 -0.301 RESID 56 (E): CB 33.707 33.707 33.066 0.641 RESID 57 (S): N 119.748 119.748 116.001 3.747 RESID 57 (S): HA 4.144 4.144 5.269 -1.125 RESID 57 (S): CA 56.583 56.583 56.309 0.274 RESID 57 (S): CB 62.633 62.633 62.991 -0.358 RESID 58 (P): C 179.614 179.614 177.559 2.055 RESID 58 (P): CA 65.360 65.360 65.047 0.313 RESID 58 (P): CB 30.461 30.461 31.347 -0.886 RESID 59 (A): N 120.864 120.864 121.361 -0.497 RESID 59 (A): HA 4.519 4.519 4.190 0.329 RESID 59 (A): C 179.421 179.421 179.750 -0.329 RESID 59 (A): CA 54.970 54.970 54.691 0.279 RESID 59 (A): CB 18.206 18.206 18.576 -0.370 RESID 60 (K): N 119.663 119.663 119.768 -0.105 RESID 60 (K): HA 3.876 3.876 4.091 -0.215 RESID 60 (K): C 179.075 179.075 178.754 0.321 RESID 60 (K): CA 58.527 58.527 57.872 0.655 RESID 60 (K): CB 31.790 31.790 31.819 -0.029 RESID 61 (L): N 120.274 120.274 119.674 0.600 RESID 61 (L): HA 4.395 4.395 4.607 -0.212 RESID 61 (L): C 177.429 177.429 178.733 -1.304 RESID 61 (L): CA 56.969 56.969 58.845 -1.876 RESID 61 (L): CB 41.168 41.168 41.904 -0.736 RESID 62 (S): N 112.635 112.635 111.934 0.701 RESID 62 (S): HA 3.967 3.967 4.315 -0.348 RESID 62 (S): C 175.145 175.145 175.635 -0.490 RESID 62 (S): CA 61.731 61.731 60.651 1.080 RESID 62 (S): CB 63.288 63.288 62.524 0.764 RESID 63 (D): N 121.374 121.374 121.336 0.038 RESID 63 (D): HA 4.393 4.393 4.485 -0.092 RESID 63 (D): C 177.564 177.564 178.811 -1.247 RESID 63 (D): CA 57.802 57.802 56.306 1.496 RESID 63 (D): CB 41.339 41.339 41.351 -0.012 RESID 64 (F): N 119.423 119.423 120.040 -0.617 RESID 64 (F): HA 3.864 3.864 4.665 -0.801 RESID 64 (F): C 176.624 176.624 176.970 -0.346 RESID 64 (F): CA 60.486 60.486 60.390 0.096 RESID 64 (F): CB 39.444 39.444 39.192 0.252 RESID 65 (L): N 115.895 115.895 116.179 -0.284 RESID 65 (L): HA 3.881 3.881 4.311 -0.430 RESID 65 (L): C 177.118 177.118 176.453 0.665 RESID 65 (L): CA 55.675 55.675 53.183 2.492 RESID 65 (L): CB 42.014 42.014 39.369 2.645 RESID 66 (Y): N 120.553 120.553 122.646 -2.093 RESID 66 (Y): HA 4.283 4.283 3.787 0.496 RESID 66 (Y): C 176.452 176.452 176.524 -0.072 RESID 66 (Y): CA 59.331 59.331 62.193 -2.862 RESID 66 (Y): CB 40.722 40.722 38.554 2.168 RESID 67 (Q): N 115.881 115.881 111.151 4.730 RESID 67 (Q): HA 3.934 3.934 3.857 0.077 RESID 67 (Q): C 177.130 177.130 174.174 2.956 RESID 67 (Q): CA 55.503 55.503 55.916 -0.414 RESID 67 (Q): CB 27.959 27.959 30.038 -2.079 RESID 68 (T): N 110.296 110.296 111.994 -1.698 RESID 68 (T): HA 4.292 4.292 4.162 0.130 RESID 68 (T): C 177.759 177.759 174.457 3.302 RESID 68 (T): CA 62.585 62.585 61.164 1.421 RESID 68 (T): CB 68.860 68.860 68.161 0.699 RESID 69 (G): N 109.779 109.779 109.680 0.099 RESID 69 (G): C 174.517 174.517 174.364 0.153 RESID 69 (G): CA 47.352 47.352 46.269 1.083 RESID 70 (D): N 117.895 117.895 119.162 -1.267 RESID 70 (D): HA 4.838 4.838 4.660 0.178 RESID 70 (D): C 176.997 176.997 176.644 0.353 RESID 70 (D): CA 53.570 53.570 54.956 -1.387 RESID 70 (D): CB 41.634 41.634 41.214 0.420 RESID 71 (R): N 122.868 122.868 120.658 2.210 RESID 71 (R): HA 4.875 4.875 2.918 1.957 RESID 71 (R): C 176.407 176.407 176.991 -0.584 RESID 71 (R): CA 57.751 57.751 58.854 -1.103 RESID 71 (R): CB 29.873 29.873 29.249 0.624 RESID 72 (I): N 108.545 108.545 111.536 -2.991 RESID 72 (I): HA 3.631 3.631 3.858 -0.227 RESID 72 (I): C 176.399 176.399 175.800 0.599 RESID 72 (I): CA 61.770 61.770 62.039 -0.269 RESID 72 (I): CB 36.540 36.540 36.627 -0.087 RESID 73 (T): N 114.002 114.002 114.163 -0.161 RESID 73 (T): HA 3.919 3.919 4.098 -0.179 RESID 73 (T): C 174.606 174.606 175.349 -0.743 RESID 73 (T): CA 64.444 64.444 65.373 -0.929 RESID 73 (T): CB 68.375 68.375 70.272 -1.897 RESID 74 (W): N 114.518 114.518 116.850 -2.332 RESID 74 (W): HA 4.808 4.808 4.744 0.064 RESID 74 (W): C 175.546 175.546 175.084 0.462 RESID 74 (W): CA 54.686 54.686 55.522 -0.836 RESID 74 (W): CB 30.692 30.692 29.384 1.308 RESID 75 (D): N 123.005 123.005 122.595 0.410 RESID 75 (D): HA 4.153 4.153 4.843 -0.690 RESID 75 (D): C 175.117 175.117 176.024 -0.907 RESID 75 (D): CA 52.234 52.234 54.441 -2.208 RESID 75 (D): CB 37.218 37.218 42.720 -5.502 RESID 76 (K): N 120.168 120.168 118.844 1.324 RESID 76 (K): HA 4.135 4.135 4.472 -0.337 RESID 76 (K): C 176.794 176.794 176.724 0.070 RESID 76 (K): CA 55.499 55.499 56.374 -0.875 RESID 76 (K): CB 31.013 31.013 33.681 -2.668 RESID 77 (S): N 114.046 114.046 114.928 -0.882 RESID 77 (S): HA 4.265 4.265 4.703 -0.438 RESID 77 (S): C 173.582 173.582 173.634 -0.052 RESID 77 (S): CA 59.743 59.743 58.393 1.350 RESID 77 (S): CB 63.740 63.740 64.466 -0.726 RESID 78 (L): N 119.968 119.968 120.622 -0.654 RESID 78 (L): HA 4.667 4.667 4.522 0.145 RESID 78 (L): C 175.475 175.475 176.007 -0.532 RESID 78 (L): CA 53.478 53.478 54.395 -0.917 RESID 78 (L): CB 44.631 44.631 43.972 0.659 RESID 79 (Q): N 115.931 115.931 116.885 -0.954 RESID 79 (Q): HA 4.392 4.392 4.440 -0.048 RESID 79 (Q): C 175.220 175.220 174.795 0.425 RESID 79 (Q): CA 56.317 56.317 55.626 0.691 RESID 79 (Q): CB 31.409 31.409 32.288 -0.879 RESID 80 (V): N 118.138 118.138 119.115 -0.977 RESID 80 (V): HA 3.987 3.987 4.277 -0.290 RESID 80 (V): C 173.205 173.205 173.661 -0.456 RESID 80 (V): CA 61.277 61.277 60.982 0.295 RESID 80 (V): CB 37.170 37.170 34.043 3.127 RESID 81 (Y): N 128.849 128.849 128.710 0.139 RESID 81 (Y): HA 4.662 4.662 4.811 -0.149 RESID 81 (Y): C 172.310 172.310 174.289 -1.979 RESID 81 (Y): CA 58.316 58.316 56.904 1.412 RESID 81 (Y): CB 38.789 38.789 41.044 -2.255 RESID 82 (N): N 121.701 121.701 125.828 -4.127 RESID 82 (N): HA 5.040 5.040 4.827 0.213 RESID 82 (N): C 173.823 173.823 173.475 0.348 RESID 82 (N): CA 50.592 50.592 52.330 -1.738 RESID 82 (N): CB 41.113 41.113 40.635 0.478 RESID 83 (M): N 124.666 124.666 125.044 -0.378 RESID 83 (M): HA 4.677 4.677 4.282 0.395 RESID 83 (M): C 175.280 175.280 176.120 -0.840 RESID 83 (M): CA 55.918 55.918 55.403 0.515 RESID 83 (M): CB 31.103 31.103 31.665 -0.562 RESID 84 (V): N 120.486 120.486 123.871 -3.385 RESID 84 (V): HA 4.378 4.378 4.118 0.260 RESID 84 (V): C 175.646 175.646 176.409 -0.763 RESID 84 (V): CA 61.463 61.463 63.485 -2.022 RESID 84 (V): CB 32.106 32.106 31.715 0.391 RESID 85 (H): N 119.123 119.123 120.366 -1.243 RESID 85 (H): HA 4.504 4.504 4.710 -0.206 RESID 85 (H): C 172.377 172.377 173.622 -1.245 RESID 85 (H): CA 56.983 56.983 54.737 2.246 RESID 85 (H): CB 32.759 32.759 31.331 1.428 RESID 86 (R): N 130.951 130.951 125.582 5.369 RESID 86 (R): HA 4.284 4.284 4.422 -0.138 RESID 86 (R): C 174.136 174.136 175.419 -1.283 RESID 86 (R): CA 55.936 55.936 55.394 0.542 RESID 86 (R): CB 29.547 29.547 30.985 -1.438 RESID 87 (I): N 128.363 128.363 125.854 2.509 RESID 87 (I): HA 3.873 3.873 4.038 -0.165 RESID 87 (I): C 175.677 175.677 176.693 -1.016 RESID 87 (I): CA 63.172 63.172 62.803 0.369 RESID 87 (I): CB 38.594 38.594 38.131 0.463 RESID 88 (D): N 116.735 116.735 118.218 -1.483 RESID 88 (D): HA 4.514 4.514 4.638 -0.124 RESID 88 (D): CA 53.431 53.431 55.117 -1.686 RESID 88 (D): CB 39.982 39.982 42.388 -2.406 RESID 89 (S): HA 4.165 4.165 4.569 -0.404 RESID 89 (S): C 174.905 174.905 173.201 1.704 RESID 89 (S): CA 61.560 61.560 59.129 2.431 RESID 89 (S): CB 63.238 63.238 65.209 -1.970 RESID 90 (D): N 121.157 121.157 116.952 4.205 RESID 90 (D): HA 4.893 4.893 4.966 -0.073 RESID 90 (D): C 174.653 174.653 174.206 0.447 RESID 90 (D): CA 54.794 54.794 52.979 1.815 RESID 90 (D): CB 43.415 43.415 41.244 2.171 RESID 91 (T): N 114.317 114.317 114.631 -0.314 RESID 91 (T): HA 5.866 5.866 5.249 0.617 RESID 91 (T): C 174.424 174.424 172.805 1.619 RESID 91 (T): CA 61.596 61.596 61.660 -0.064 RESID 91 (T): CB 68.970 68.970 69.878 -0.908 RESID 92 (F): N 124.215 124.215 125.298 -1.083 RESID 92 (F): HA 4.934 4.934 5.045 -0.111 RESID 92 (F): C 170.565 170.565 174.224 -3.659 RESID 92 (F): CA 56.119 56.119 56.112 0.007 RESID 92 (F): CB 41.015 41.015 43.809 -2.794 RESID 93 (I): N 118.597 118.597 118.400 0.197 RESID 93 (I): HA 4.807 4.807 4.687 0.120 RESID 93 (I): C 174.565 174.565 174.640 -0.075 RESID 93 (I): CA 57.936 57.936 59.687 -1.751 RESID 93 (I): CB 36.938 36.938 41.303 -4.365 RESID 94 (C): N 130.103 130.103 124.722 5.381 RESID 94 (C): HA 5.034 5.034 4.782 0.252 RESID 94 (C): C 172.476 172.476 173.939 -1.463 RESID 94 (C): CA 55.248 55.248 56.138 -0.890 RESID 94 (C): CB 31.075 31.075 29.078 1.998 RESID 95 (H): N 128.284 128.284 127.606 0.678 RESID 95 (H): HA 5.569 5.569 5.233 0.336 RESID 95 (H): C 173.386 173.386 174.172 -0.786 RESID 95 (H): CA 52.498 52.498 53.897 -1.399 RESID 95 (H): CB 34.160 34.160 29.071 5.089 RESID 96 (T): N 124.458 124.458 124.888 -0.430 RESID 96 (T): HA 4.827 4.827 4.772 0.055 RESID 96 (T): C 174.121 174.121 173.582 0.539 RESID 96 (T): CA 61.040 61.040 61.825 -0.785 RESID 96 (T): CB 70.662 70.662 69.804 0.858 RESID 97 (I): N 122.996 122.996 129.966 -6.970 RESID 97 (I): HA 4.515 4.515 4.359 0.156 RESID 97 (I): C 177.083 177.083 176.102 0.981 RESID 97 (I): CA 60.245 60.245 59.943 0.302 RESID 97 (I): CB 40.306 40.306 36.560 3.746 RESID 98 (T): N 120.193 120.193 124.838 -4.645 RESID 98 (T): HA 4.638 4.638 4.711 -0.073 RESID 98 (T): C 174.673 174.673 174.641 0.032 RESID 98 (T): CA 62.118 62.118 60.652 1.466 RESID 98 (T): CB 70.283 70.283 70.078 0.205 RESID 99 (Q): N 116.025 116.025 123.785 -7.760 RESID 99 (Q): HA 4.285 4.285 4.508 -0.223 RESID 99 (Q): C 175.903 175.903 174.857 1.046 RESID 99 (Q): CA 55.308 55.308 54.835 0.473 RESID 99 (Q): CB 28.375 28.375 30.161 -1.786 RESID 100 (S): N 115.526 115.526 115.276 0.250 RESID 100 (S): HA 4.198 4.198 4.516 -0.318 RESID 100 (S): C 174.014 174.014 173.670 0.344 RESID 100 (S): CA 58.264 58.264 57.616 0.648 RESID 100 (S): CB 63.736 63.736 63.590 0.146 RESID 101 (F): N 121.309 121.309 128.618 -7.309 RESID 101 (F): HA 4.681 4.681 4.527 0.154 RESID 101 (F): C 175.259 175.259 174.507 0.752 RESID 101 (F): CA 56.171 56.171 57.903 -1.732 RESID 101 (F): CB 40.649 40.649 41.023 -0.374 RESID 102 (A): N 123.242 123.242 130.788 -7.546 RESID 102 (A): HA 4.118 4.118 3.890 0.228 RESID 102 (A): C 178.263 178.263 176.747 1.516 RESID 102 (A): CA 52.884 52.884 52.037 0.847 RESID 102 (A): CB 17.814 17.814 17.529 0.285 RESID 103 (V): N 119.609 119.609 118.564 1.045 RESID 103 (V): HA 3.634 3.634 4.174 -0.540 RESID 103 (V): C 176.103 176.103 177.125 -1.022 RESID 103 (V): CA 62.671 62.671 62.563 0.108 RESID 103 (V): CB 30.424 30.424 29.412 1.012 RESID 104 (G): N 110.018 110.018 108.764 1.254 RESID 104 (G): C 174.127 174.127 174.845 -0.718 RESID 104 (G): CA 44.724 44.724 45.437 -0.713 RESID 105 (S): N 115.066 115.066 113.920 1.146 RESID 105 (S): HA 4.143 4.143 4.562 -0.419 RESID 105 (S): C 174.142 174.142 173.378 0.764 RESID 105 (S): CA 59.031 59.031 58.864 0.167 RESID 105 (S): CB 62.920 62.920 65.969 -3.049 RESID 106 (I): N 121.510 121.510 124.108 -2.598 RESID 106 (I): HA 4.144 4.144 4.440 -0.296 RESID 106 (I): C 175.253 175.253 175.920 -0.667 RESID 106 (I): CA 60.849 60.849 62.200 -1.351 RESID 106 (I): CB 38.332 38.332 38.641 -0.309 RESID 107 (S): N 122.966 122.966 123.995 -1.029 RESID 107 (S): HA 4.490 4.490 4.715 -0.225 RESID 107 (S): CA 57.708 57.708 55.788 1.920 RESID 107 (S): CB 61.737 61.737 62.476 -0.739 RESID 108 (P): HA 4.453 4.453 4.365 0.088 RESID 108 (P): C 170.083 170.083 175.514 -5.431 RESID 108 (P): CA 64.208 64.208 63.506 0.702 RESID 108 (P): CB 31.576 31.576 31.804 -0.228 RESID 109 (R): N 125.119 125.119 124.139 0.980 RESID 109 (R): HA 3.884 3.884 4.616 -0.732 RESID 109 (R): C 175.759 175.759 174.080 1.679 RESID 109 (R): CA 52.507 52.507 54.627 -2.120 RESID 109 (R): CB 35.416 35.416 34.661 0.755 RESID 110 (D): N 116.862 116.862 124.377 -7.515 RESID 110 (D): HA 5.446 5.446 5.287 0.159 RESID 110 (D): C 173.021 173.021 175.094 -2.073 RESID 110 (D): CA 50.665 50.665 52.801 -2.136 RESID 110 (D): CB 45.168 45.168 42.726 2.442 RESID 111 (F): N 113.819 113.819 126.751 -12.932 RESID 111 (F): HA 4.794 4.794 4.826 -0.032 RESID 111 (F): C 174.977 174.977 174.324 0.653 RESID 111 (F): CA 56.057 56.057 55.389 0.668 RESID 111 (F): CB 43.518 43.518 40.323 3.195 RESID 112 (I): N 123.640 123.640 126.298 -2.658 RESID 112 (I): HA 4.963 4.963 5.423 -0.460 RESID 112 (I): C 173.909 173.909 174.781 -0.872 RESID 112 (I): CA 57.348 57.348 58.918 -1.570 RESID 112 (I): CB 37.257 37.257 37.391 -0.134 RESID 113 (D): N 122.567 122.567 125.456 -2.889 RESID 113 (D): HA 5.307 5.307 5.096 0.210 RESID 113 (D): C 173.411 173.411 175.671 -2.260 RESID 113 (D): CA 52.060 52.060 53.250 -1.190 RESID 113 (D): CB 44.810 44.810 43.897 0.913 RESID 114 (L): N 123.507 123.507 127.957 -4.450 RESID 114 (L): HA 4.450 4.450 4.506 -0.056 RESID 114 (L): C 174.315 174.315 175.040 -0.725 RESID 114 (L): CA 53.454 53.454 55.024 -1.570 RESID 114 (L): CB 44.149 44.149 43.091 1.058 RESID 115 (V): N 130.569 130.569 127.265 3.304 RESID 115 (V): HA 4.400 4.400 4.756 -0.356 RESID 115 (V): C 173.296 173.296 173.314 -0.018 RESID 115 (V): CA 61.470 61.470 60.289 1.181 RESID 115 (V): CB 32.174 32.174 35.185 -3.011 RESID 116 (Y): N 126.918 126.918 130.725 -3.807 RESID 116 (Y): HA 6.164 6.164 5.255 0.909 RESID 116 (Y): C 173.673 173.673 174.568 -0.895 RESID 116 (Y): CA 53.935 53.935 55.841 -1.906 RESID 116 (Y): CB 43.076 43.076 39.520 3.556 RESID 117 (I): N 126.112 126.112 131.081 -4.969 RESID 117 (I): HA 5.021 5.021 4.610 0.411 RESID 117 (I): CA 57.189 57.189 60.853 -3.664 RESID 117 (I): CB 40.943 40.943 37.549 3.394 RESID 118 (K): HA 3.780 3.780 4.214 -0.434 RESID 118 (K): C 173.257 173.257 174.935 -1.678 RESID 118 (K): CA 54.140 54.140 54.666 -0.526 RESID 118 (K): CB 35.249 35.249 34.615 0.634 RESID 119 (R): N 125.399 125.399 127.765 -2.366 RESID 119 (R): HA 4.804 4.804 4.879 -0.075 RESID 119 (R): C 175.845 175.845 175.447 0.398 RESID 119 (R): CA 54.840 54.840 54.471 0.369 RESID 119 (R): CB 29.686 29.686 30.235 -0.549 RESID 120 (Y): N 122.871 122.871 126.134 -3.263 RESID 120 (Y): HA 4.501 4.501 4.252 0.249 RESID 120 (Y): C 175.827 175.827 175.787 0.040 RESID 120 (Y): CA 57.006 57.006 58.668 -1.662 RESID 120 (Y): CB 40.326 40.326 38.733 1.593 RESID 121 (E): N 119.532 119.532 127.473 -7.941 RESID 121 (E): HA 4.147 4.147 4.007 0.140 RESID 121 (E): C 176.649 176.649 177.176 -0.527 RESID 121 (E): CA 56.898 56.898 57.704 -0.806 RESID 121 (E): CB 29.281 29.281 28.018 1.263 RESID 122 (G): N 109.404 109.404 111.484 -2.080 RESID 122 (G): C 175.257 175.257 173.936 1.321 RESID 122 (G): CA 45.799 45.799 45.698 0.101 RESID 123 (N): N 112.914 112.914 116.507 -3.593 RESID 123 (N): HA 4.328 4.328 4.849 -0.521 RESID 123 (N): C 171.712 171.712 173.051 -1.339 RESID 123 (N): CA 54.040 54.040 53.385 0.655 RESID 123 (N): CB 36.694 36.694 40.895 -4.201 RESID 124 (M): N 114.896 114.896 118.263 -3.367 RESID 124 (M): HA 5.182 5.182 4.981 0.201 RESID 124 (M): C 173.877 173.877 173.781 0.096 RESID 124 (M): CA 53.750 53.750 55.460 -1.710 RESID 124 (M): CB 34.239 34.239 36.493 -2.254 RESID 125 (N): N 124.535 124.535 125.248 -0.713 RESID 125 (N): HA 5.566 5.566 5.305 0.261 RESID 125 (N): C 173.916 173.916 174.181 -0.265 RESID 125 (N): CA 51.420 51.420 52.541 -1.121 RESID 125 (N): CB 42.107 42.107 38.177 3.930 RESID 126 (I): N 120.766 120.766 121.698 -0.932 RESID 126 (I): HA 5.400 5.400 5.004 0.396 RESID 126 (I): C 175.992 175.992 174.186 1.806 RESID 126 (I): CA 60.229 60.229 59.468 0.761 RESID 126 (I): CB 40.568 40.568 40.760 -0.192 RESID 127 (I): N 131.913 131.913 125.411 6.502 RESID 127 (I): HA 5.050 5.050 4.830 0.220 RESID 127 (I): C 174.799 174.799 174.938 -0.139 RESID 127 (I): CA 59.891 59.891 59.581 0.310 RESID 127 (I): CB 39.772 39.772 38.946 0.826 RESID 128 (S): N 122.400 122.400 124.046 -1.646 RESID 128 (S): HA 5.580 5.580 4.919 0.661 RESID 128 (S): C 172.763 172.763 174.007 -1.244 RESID 128 (S): CA 56.187 56.187 58.274 -2.087 RESID 128 (S): CB 66.656 66.656 64.648 2.008 RESID 129 (S): N 113.947 113.947 114.816 -0.869 RESID 129 (S): HA 5.704 5.704 5.137 0.567 RESID 129 (S): C 172.571 172.571 173.542 -0.971 RESID 129 (S): CA 55.889 55.889 57.688 -1.799 RESID 129 (S): CB 66.425 66.425 66.144 0.281 RESID 130 (K): N 117.050 117.050 125.023 -7.973 RESID 130 (K): HA 3.882 3.882 4.920 -1.038 RESID 130 (K): C 174.646 174.646 176.361 -1.715 RESID 130 (K): CA 55.295 55.295 55.007 0.288 RESID 130 (K): CB 35.341 35.341 36.056 -0.715 RESID 131 (S): N 122.397 122.397 122.066 0.331 RESID 131 (S): HA 4.468 4.468 4.666 -0.198 RESID 131 (S): C 172.284 172.284 174.042 -1.758 RESID 131 (S): CA 59.160 59.160 58.733 0.427 RESID 131 (S): CB 63.528 63.528 62.188 1.340 RESID 132 (V): N 110.802 110.802 125.101 -14.299 RESID 132 (V): HA 4.664 4.664 4.180 0.484 RESID 132 (V): C 174.298 174.298 175.111 -0.813 RESID 132 (V): CA 58.311 58.311 60.647 -2.336 RESID 132 (V): CB 36.268 36.268 36.023 0.245 RESID 133 (D): N 120.638 120.638 127.101 -6.463 RESID 133 (D): HA 4.669 4.669 4.044 0.625 RESID 133 (D): C 175.097 175.097 175.115 -0.018 RESID 133 (D): CA 53.626 53.626 52.847 0.779 RESID 133 (D): CB 41.293 41.293 38.728 2.565 RESID 134 (F): N 124.955 124.955 120.346 4.609 RESID 134 (F): HA 5.197 5.197 5.147 0.050 RESID 134 (F): CA 53.945 53.945 54.848 -0.903 RESID 134 (F): CB 41.914 41.914 38.190 3.724 RESID 135 (P): HA 4.156 4.156 3.988 0.168 RESID 135 (P): C 176.345 176.345 176.809 -0.464 RESID 135 (P): CA 64.849 64.849 65.644 -0.795 RESID 135 (P): CB 31.656 31.656 31.344 0.312 RESID 136 (E): N 114.527 114.527 114.295 0.232 RESID 136 (E): HA 3.775 3.775 3.754 0.021 RESID 136 (E): C 175.166 175.166 176.678 -1.512 RESID 136 (E): CA 57.898 57.898 57.395 0.503 RESID 136 (E): CB 29.097 29.097 28.643 0.454 RESID 137 (Y): N 117.394 117.394 119.472 -2.078 RESID 137 (Y): HA 4.508 4.508 4.048 0.460 RESID 137 (Y): CA 55.684 55.684 59.685 -4.001 RESID 137 (Y): CB 39.825 39.825 36.263 3.562 RESID 139 (P): HA 4.302 4.302 4.493 -0.191 RESID 139 (P): C 175.921 175.921 175.888 0.033 RESID 139 (P): CA 63.487 63.487 62.245 1.242 RESID 139 (P): CB 31.420 31.420 32.834 -1.414 RESID 140 (S): N 120.624 120.624 113.224 7.400 RESID 140 (S): HA 4.801 4.801 4.823 -0.022 RESID 140 (S): C 174.609 174.609 175.150 -0.541 RESID 140 (S): CA 56.170 56.170 57.466 -1.296 RESID 140 (S): CB 66.261 66.261 65.236 1.025 RESID 141 (S): N 114.421 114.421 116.042 -1.621 RESID 141 (S): HA 3.930 3.930 4.308 -0.378 RESID 141 (S): C 175.136 175.136 176.077 -0.941 RESID 141 (S): CA 59.248 59.248 60.264 -1.016 RESID 141 (S): CB 62.890 62.890 63.499 -0.609 RESID 142 (N): N 117.111 117.111 118.338 -1.227 RESID 142 (N): HA 4.138 4.138 4.515 -0.377 RESID 142 (N): C 173.560 173.560 175.198 -1.638 RESID 142 (N): CA 54.284 54.284 54.412 -0.128 RESID 142 (N): CB 38.419 38.419 38.480 -0.061 RESID 143 (Y): N 113.817 113.817 117.837 -4.020 RESID 143 (Y): HA 4.667 4.667 4.734 -0.067 RESID 143 (Y): C 175.094 175.094 175.659 -0.565 RESID 143 (Y): CA 54.238 54.238 57.845 -3.607 RESID 143 (Y): CB 41.456 41.456 37.661 3.795 RESID 144 (I): N 123.405 123.405 123.692 -0.287 RESID 144 (I): HA 3.986 3.986 4.539 -0.553 RESID 144 (I): C 174.733 174.733 175.267 -0.534 RESID 144 (I): CA 60.407 60.407 58.412 1.995 RESID 144 (I): CB 38.228 38.228 40.638 -2.410 RESID 145 (R): N 129.790 129.790 130.752 -0.962 RESID 145 (R): HA 4.949 4.949 4.663 0.286 RESID 145 (R): C 176.201 176.201 176.863 -0.662 RESID 145 (R): CA 52.885 52.885 56.771 -3.886 RESID 145 (R): CB 26.459 26.459 29.855 -3.396 RESID 146 (G): N 117.026 117.026 115.243 1.783 RESID 146 (G): C 171.220 171.220 173.911 -2.691 RESID 146 (G): CA 43.501 43.501 45.371 -1.870 RESID 147 (Y): N 119.717 119.717 127.714 -7.997 RESID 147 (Y): HA 4.265 4.265 4.295 -0.030 RESID 147 (Y): C 172.951 172.951 174.043 -1.092 RESID 147 (Y): CA 58.658 58.658 57.547 1.111 RESID 147 (Y): CB 42.261 42.261 37.455 4.806 RESID 148 (N): N 126.464 126.464 123.031 3.433 RESID 148 (N): HA 5.002 5.002 4.830 0.172 RESID 148 (N): C 175.217 175.217 174.759 0.458 RESID 148 (N): CA 52.824 52.824 51.898 0.926 RESID 148 (N): CB 37.764 37.764 38.986 -1.222 RESID 149 (H): N 125.914 125.914 126.065 -0.151 RESID 149 (H): HA 4.493 4.493 4.829 -0.336 RESID 149 (H): CA 57.073 57.073 55.817 1.256 RESID 149 (H): CB 28.008 28.008 30.760 -2.752 RESID 150 (P): HA 4.006 4.006 4.330 -0.324 RESID 150 (P): C 174.161 174.161 176.475 -2.314 RESID 150 (P): CA 65.224 65.224 64.326 0.898 RESID 150 (P): CB 29.640 29.640 30.023 -0.384 RESID 151 (C): N 118.319 118.319 117.228 1.091 RESID 151 (C): HA 4.915 4.915 4.697 0.218 RESID 151 (C): C 172.580 172.580 174.091 -1.511 RESID 151 (C): CA 55.904 55.904 56.785 -0.881 RESID 151 (C): CB 30.326 30.326 29.585 0.741 RESID 152 (G): N 104.204 104.204 106.798 -2.594 RESID 152 (G): C 171.543 171.543 172.111 -0.568 RESID 152 (G): CA 45.960 45.960 45.691 0.269 RESID 153 (F): N 117.126 117.126 120.481 -3.355 RESID 153 (F): HA 5.329 5.329 4.917 0.412 RESID 153 (F): C 174.018 174.018 173.599 0.419 RESID 153 (F): CA 55.592 55.592 57.800 -2.208 RESID 153 (F): CB 42.285 42.285 41.491 0.794 RESID 154 (V): N 123.983 123.983 121.314 2.669 RESID 154 (V): HA 4.663 4.663 4.618 0.045 RESID 154 (V): C 175.657 175.657 174.303 1.354 RESID 154 (V): CA 61.516 61.516 61.067 0.449 RESID 154 (V): CB 32.126 32.126 33.309 -1.183 RESID 155 (C): N 125.801 125.801 128.077 -2.276 RESID 155 (C): HA 5.249 5.249 5.225 0.024 RESID 155 (C): C 173.181 173.181 174.061 -0.880 RESID 155 (C): CA 56.088 56.088 57.941 -1.853 RESID 155 (C): CB 29.671 29.671 28.467 1.204 RESID 156 (S): N 118.541 118.541 120.288 -1.747 RESID 156 (S): HA 5.217 5.217 5.319 -0.102 RESID 156 (S): CA 56.150 56.150 54.590 1.560 RESID 156 (S): CB 63.146 63.146 64.678 -1.532 RESID 157 (P): HA 4.787 4.787 4.283 0.504 RESID 157 (P): C 177.207 177.207 176.443 0.764 RESID 157 (P): CA 62.404 62.404 63.614 -1.210 RESID 157 (P): CB 31.574 31.574 31.695 -0.121 RESID 158 (M): N 124.337 124.337 124.207 0.130 RESID 158 (M): HA 4.137 4.137 4.441 -0.304 RESID 158 (M): C 177.137 177.137 178.139 -1.002 RESID 158 (M): CA 55.442 55.442 54.042 1.400 RESID 158 (M): CB 31.358 31.358 32.869 -1.511 RESID 159 (E): N 127.758 127.758 120.646 7.112 RESID 159 (E): HA 3.770 3.770 4.157 -0.387 RESID 159 (E): C 178.075 178.075 176.466 1.609 RESID 159 (E): CA 59.796 59.796 58.621 1.175 RESID 159 (E): CB 28.778 28.778 29.292 -0.514 RESID 160 (E): N 114.635 114.635 119.295 -4.660 RESID 160 (E): HA 4.011 4.011 4.628 -0.617 RESID 160 (E): C 176.361 176.361 176.893 -0.532 RESID 160 (E): CA 57.112 57.112 55.194 1.919 RESID 160 (E): CB 28.931 28.931 28.125 0.805 RESID 161 (N): N 112.561 112.561 119.899 -7.338 RESID 161 (N): HA 4.666 4.666 4.654 0.012 RESID 161 (N): CA 50.668 50.668 56.841 -6.173 RESID 161 (N): CB 37.895 37.895 35.289 2.606 RESID 162 (P): HA 3.656 3.656 4.408 -0.752 RESID 162 (P): C 175.517 175.517 176.447 -0.930 RESID 162 (P): CA 63.654 63.654 64.757 -1.103 RESID 162 (P): CB 31.431 31.431 31.287 0.144 RESID 163 (A): N 119.302 119.302 118.195 1.107 RESID 163 (A): HA 4.138 4.138 4.340 -0.202 RESID 163 (A): C 175.884 175.884 175.655 0.229 RESID 163 (A): CA 52.124 52.124 52.084 0.041 RESID 163 (A): CB 18.183 18.183 21.213 -3.030 RESID 164 (Y): N 117.746 117.746 117.384 0.362 RESID 164 (Y): HA 4.903 4.903 5.068 -0.165 RESID 164 (Y): C 175.333 175.333 173.827 1.506 RESID 164 (Y): CA 53.047 53.047 56.989 -3.942 RESID 164 (Y): CB 40.030 40.030 42.276 -2.246 RESID 165 (S): N 113.196 113.196 116.453 -3.257 RESID 165 (S): HA 5.198 5.198 4.993 0.205 RESID 165 (S): C 173.920 173.920 173.309 0.611 RESID 165 (S): CA 58.270 58.270 56.845 1.425 RESID 165 (S): CB 66.644 66.644 66.327 0.317 RESID 166 (K): N 124.211 124.211 124.603 -0.392 RESID 166 (K): HA 4.467 4.467 4.568 -0.101 RESID 166 (K): C 174.470 174.470 175.207 -0.737 RESID 166 (K): CA 55.851 55.851 54.584 1.268 RESID 166 (K): CB 32.848 32.848 32.468 0.380 RESID 167 (L): N 129.203 129.203 130.727 -1.524 RESID 167 (L): HA 5.217 5.217 4.450 0.767 RESID 167 (L): C 174.058 174.058 174.044 0.014 RESID 167 (L): CA 52.767 52.767 53.975 -1.208 RESID 167 (L): CB 43.964 43.964 42.146 1.818 RESID 168 (V): N 125.520 125.520 127.552 -2.032 RESID 168 (V): HA 4.808 4.808 5.154 -0.346 RESID 168 (V): C 173.878 173.878 172.996 0.882 RESID 168 (V): CA 60.375 60.375 59.984 0.391 RESID 168 (V): CB 33.519 33.519 35.739 -2.220 RESID 169 (M): N 127.688 127.688 128.545 -0.857 RESID 169 (M): HA 5.230 5.230 5.120 0.110 RESID 169 (M): C 173.811 173.811 173.534 0.277 RESID 169 (M): CA 52.459 52.459 54.428 -1.969 RESID 169 (M): CB 36.031 36.031 36.539 -0.508 RESID 170 (F): N 122.586 122.586 126.099 -3.513 RESID 170 (F): HA 5.822 5.822 5.906 -0.084 RESID 170 (F): C 175.993 175.993 173.189 2.804 RESID 170 (F): CA 56.405 56.405 55.094 1.311 RESID 170 (F): CB 41.772 41.772 42.795 -1.023 RESID 171 (V): N 123.507 123.507 118.439 5.068 RESID 171 (V): HA 4.147 4.147 3.938 0.209 RESID 171 (V): C 173.402 173.402 174.045 -0.643 RESID 171 (V): CA 61.800 61.800 60.340 1.460 RESID 171 (V): CB 35.886 35.886 34.494 1.392 RESID 172 (Q): N 134.714 134.714 128.289 6.425 RESID 172 (Q): HA 3.104 3.104 4.588 -1.484 RESID 172 (Q): C 173.141 173.141 175.273 -2.132 RESID 172 (Q): CA 54.422 54.422 53.068 1.354 RESID 172 (Q): CB 30.103 30.103 28.455 1.648 RESID 173 (T): N 120.184 120.184 117.657 2.527 RESID 173 (T): HA 3.609 3.609 4.462 -0.853 RESID 173 (T): C 171.989 171.989 174.533 -2.544 RESID 173 (T): CA 62.952 62.952 62.702 0.250 RESID 173 (T): CB 71.553 71.553 69.034 2.519 RESID 174 (E): N 128.268 128.268 126.333 1.935 RESID 174 (E): HA 4.514 4.514 4.303 0.211 RESID 174 (E): C 175.466 175.466 176.315 -0.849 RESID 174 (E): CA 54.671 54.671 56.347 -1.676 RESID 174 (E): CB 30.415 30.415 30.491 -0.076 RESID 175 (M): N 124.587 124.587 115.985 8.602 RESID 175 (M): HA 5.188 5.188 4.007 1.181 RESID 175 (M): C 176.764 176.764 176.071 0.693 RESID 175 (M): CA 56.076 56.076 55.964 0.112 RESID 175 (M): CB 31.805 31.805 30.651 1.155 RESID 176 (R): N 110.921 110.921 119.533 -8.612 RESID 176 (R): HA 3.997 3.997 4.008 -0.011 RESID 176 (R): C 176.168 176.168 176.602 -0.434 RESID 176 (R): CA 57.217 57.217 58.456 -1.239 RESID 176 (R): CB 27.100 27.100 30.298 -3.198 RESID 177 (G): N 108.697 108.697 104.734 3.963 RESID 177 (G): CA 45.863 45.863 44.681 1.181 RESID 178 (K): HA 4.269 4.269 4.039 0.230 RESID 178 (K): C 175.891 175.891 174.478 1.413 RESID 178 (K): CA 55.359 55.359 57.052 -1.693 RESID 178 (K): CB 31.405 31.405 30.245 1.160 RESID 179 (L): N 122.466 122.466 112.931 9.535 RESID 179 (L): HA 3.824 3.824 4.637 -0.813 RESID 179 (L): C 176.402 176.402 174.863 1.539 RESID 179 (L): CA 54.452 54.452 54.326 0.126 RESID 179 (L): CB 42.189 42.189 44.917 -2.728 RESID 180 (S): N 121.212 121.212 115.110 6.102 RESID 180 (S): HA 4.867 4.867 5.086 -0.219 RESID 180 (S): CA 55.597 55.597 55.453 0.144 RESID 180 (S): CB 63.301 63.301 64.726 -1.425 RESID 182 (S): HA 4.118 4.118 4.359 -0.241 RESID 182 (S): C 176.696 176.696 175.494 1.202 RESID 182 (S): CA 60.481 60.481 60.334 0.147 RESID 182 (S): CB 62.955 62.955 62.735 0.220 RESID 183 (I): N 122.305 122.305 120.726 1.579 RESID 183 (I): HA 3.900 3.900 4.026 -0.126 RESID 183 (I): C 179.089 179.089 177.530 1.559 RESID 183 (I): CA 63.013 63.013 62.206 0.807 RESID 183 (I): CB 36.898 36.898 37.873 -0.975 RESID 184 (I): N 122.697 122.697 122.023 0.674 RESID 184 (I): HA 3.627 3.627 3.670 -0.043 RESID 184 (I): C 177.709 177.709 178.037 -0.328 RESID 184 (I): CA 64.723 64.723 65.952 -1.229 RESID 184 (I): CB 37.561 37.561 37.681 -0.119 RESID 185 (E): N 118.506 118.506 116.760 1.746 RESID 185 (E): HA 3.890 3.890 4.112 -0.223 RESID 185 (E): C 178.186 178.186 177.675 0.511 RESID 185 (E): CA 58.762 58.762 58.848 -0.086 RESID 185 (E): CB 29.171 29.171 29.139 0.032 RESID 186 (K): N 114.808 114.808 117.492 -2.684 RESID 186 (K): HA 4.187 4.187 4.484 -0.297 RESID 186 (K): C 178.163 178.163 178.264 -0.101 RESID 186 (K): CA 57.803 57.803 58.399 -0.596 RESID 186 (K): CB 32.701 32.701 33.383 -0.682 RESID 187 (T): N 111.954 111.954 115.735 -3.781 RESID 187 (T): HA 4.270 4.270 4.152 0.118 RESID 187 (T): C 175.235 175.235 176.975 -1.740 RESID 187 (T): CA 63.578 63.578 66.035 -2.457 RESID 187 (T): CB 70.026 70.026 68.989 1.038 RESID 188 (M): N 120.527 120.527 119.817 0.710 RESID 188 (M): HA 4.202 4.202 4.309 -0.107 RESID 188 (M): CA 58.468 58.468 60.000 -1.532 RESID 188 (M): CB 28.241 28.241 29.369 -1.128 RESID 189 (P): HA 4.652 4.652 4.169 0.483 RESID 189 (P): C 177.602 177.602 178.955 -1.353 RESID 189 (P): CA 66.804 66.804 66.094 0.710 RESID 189 (P): CB 30.449 30.449 31.027 -0.578 RESID 190 (S): N 110.900 110.900 113.581 -2.681 RESID 190 (S): HA 3.977 3.977 4.195 -0.218 RESID 190 (S): C 175.984 175.984 176.027 -0.043 RESID 190 (S): CA 61.750 61.750 61.474 0.277 RESID 190 (S): CB 62.325 62.325 62.914 -0.589 RESID 191 (N): N 121.031 121.031 119.663 1.368 RESID 191 (N): HA 4.272 4.272 4.702 -0.430 RESID 191 (N): C 178.275 178.275 176.828 1.447 RESID 191 (N): CA 55.483 55.483 54.923 0.560 RESID 191 (N): CB 36.791 36.791 39.002 -2.211 RESID 192 (L): N 121.382 121.382 121.379 0.003 RESID 192 (L): HA 4.143 4.143 4.189 -0.046 RESID 192 (L): C 178.225 178.225 179.342 -1.117 RESID 192 (L): CA 57.525 57.525 58.421 -0.896 RESID 192 (L): CB 39.718 39.718 42.015 -2.297 RESID 193 (V): N 118.953 118.953 115.863 3.090 RESID 193 (V): HA 3.461 3.461 3.668 -0.207 RESID 193 (V): C 177.582 177.582 177.025 0.557 RESID 193 (V): CA 66.785 66.785 66.476 0.309 RESID 193 (V): CB 31.452 31.452 31.598 -0.146 RESID 194 (N): N 115.355 115.355 119.484 -4.129 RESID 194 (N): HA 4.319 4.319 4.421 -0.102 RESID 194 (N): C 176.538 176.538 177.218 -0.680 RESID 194 (N): CA 55.552 55.552 56.039 -0.487 RESID 194 (N): CB 37.290 37.290 38.214 -0.924 RESID 195 (F): N 120.561 120.561 119.304 1.257 RESID 195 (F): HA 4.430 4.430 4.471 -0.041 RESID 195 (F): C 176.703 176.703 176.689 0.014 RESID 195 (F): CA 61.565 61.565 61.660 -0.095 RESID 195 (F): CB 37.876 37.876 39.458 -1.582 RESID 196 (I): N 118.417 118.417 117.607 0.810 RESID 196 (I): HA 3.456 3.456 4.101 -0.645 RESID 196 (I): C 178.123 178.123 177.628 0.495 RESID 196 (I): CA 62.749 62.749 64.523 -1.774 RESID 196 (I): CB 34.434 34.434 38.879 -4.445 RESID 197 (L): N 118.857 118.857 119.565 -0.708 RESID 197 (L): HA 3.774 3.774 4.072 -0.298 RESID 197 (L): C 179.890 179.890 178.615 1.275 RESID 197 (L): CA 57.945 57.945 58.130 -0.185 RESID 197 (L): CB 39.785 39.785 40.685 -0.900 RESID 198 (N): N 119.506 119.506 118.850 0.656 RESID 198 (N): HA 4.525 4.525 4.320 0.205 RESID 198 (N): C 177.919 177.919 176.845 1.074 RESID 198 (N): CA 55.340 55.340 57.168 -1.828 RESID 198 (N): CB 37.134 37.134 38.206 -1.072 RESID 199 (A): N 126.144 126.144 121.587 4.557 RESID 199 (A): HA 2.786 2.786 3.331 -0.545 RESID 199 (A): C 178.158 178.158 178.889 -0.731 RESID 199 (A): CA 54.439 54.439 54.038 0.401 RESID 199 (A): CB 15.862 15.862 18.241 -2.379 RESID 200 (K): N 116.813 116.813 119.085 -2.272 RESID 200 (K): HA 3.363 3.363 3.832 -0.469 RESID 200 (K): C 178.280 178.280 178.106 0.174 RESID 200 (K): CA 59.678 59.678 60.029 -0.351 RESID 200 (K): CB 31.679 31.679 32.161 -0.482 RESID 201 (D): N 117.272 117.272 117.070 0.202 RESID 201 (D): HA 4.304 4.304 4.514 -0.210 RESID 201 (D): C 179.052 179.052 178.076 0.976 RESID 201 (D): CA 56.524 56.524 56.553 -0.030 RESID 201 (D): CB 40.353 40.353 41.325 -0.972 RESID 202 (G): N 109.550 109.550 108.068 1.482 RESID 202 (G): C 176.028 176.028 175.280 0.748 RESID 202 (G): CA 46.636 46.636 45.742 0.894 RESID 203 (I): N 121.798 121.798 121.218 0.580 RESID 203 (I): HA 2.838 2.838 3.767 -0.929 RESID 203 (I): C 176.415 176.415 177.131 -0.716 RESID 203 (I): CA 62.922 62.922 62.549 0.373 RESID 203 (I): CB 36.512 36.512 38.154 -1.642 RESID 204 (K): N 121.333 121.333 119.891 1.442 RESID 204 (K): HA 3.814 3.814 4.112 -0.298 RESID 204 (K): C 177.319 177.319 178.611 -1.292 RESID 204 (K): CA 57.584 57.584 58.900 -1.316 RESID 204 (K): CB 31.693 31.693 32.065 -0.372 RESID 205 (A): N 119.976 119.976 123.120 -3.144 RESID 205 (A): HA 4.141 4.141 4.185 -0.044 RESID 205 (A): C 177.475 177.475 178.236 -0.761 RESID 205 (A): CA 52.217 52.217 54.891 -2.674 RESID 205 (A): CB 18.558 18.558 18.339 0.219 RESID 206 (H): N 118.355 118.355 117.458 0.897 RESID 206 (H): HA 4.370 4.370 4.586 -0.216 RESID 206 (H): C 174.923 174.923 176.622 -1.699 RESID 206 (H): CA 56.585 56.585 58.601 -2.016 RESID 206 (H): CB 30.425 30.425 30.325 0.100 RESID 207 (R): N 123.431 123.431 119.649 3.782 RESID 207 (R): HA 4.171 4.171 4.004 0.167 RESID 207 (R): C 175.670 175.670 176.497 -0.827 RESID 207 (R): CA 55.322 55.322 57.348 -2.026 RESID 207 (R): CB 30.351 30.351 31.578 -1.227 RESID 208 (T): N 117.776 117.776 116.595 1.181 RESID 208 (T): HA 4.409 4.409 4.626 -0.217 RESID 208 (T): CA 59.768 59.768 59.145 0.623 RESID 208 (T): CB 69.162 69.162 69.460 -0.298 RESID 209 (P): C 176.817 176.817 176.405 0.412 RESID 209 (P): CA 63.045 63.045 63.173 -0.128 RESID 209 (P): CB 31.640 31.640 29.737 1.903 RESID 210 (S): N 116.105 116.105 114.804 1.301 RESID 210 (S): HA 4.267 4.267 4.434 -0.167 RESID 210 (S): C 174.635 174.635 176.441 -1.806 RESID 210 (S): CA 58.149 58.149 59.486 -1.337 RESID 210 (S): CB 63.472 63.472 62.900 0.572 RESID 211 (R): N 122.951 122.951 122.553 0.398 RESID 211 (R): HA 4.482 4.482 4.348 0.134 RESID 211 (R): C 176.038 176.038 177.210 -1.172 RESID 211 (R): CA 55.650 55.650 57.165 -1.515 RESID 211 (R): CB 30.351 30.351 29.759 0.592 RESID 212 (R): N 121.966 121.966 117.369 4.597 RESID 212 (R): HA 4.139 4.139 4.235 -0.096 RESID 212 (R): C 176.569 176.569 177.969 -1.400 RESID 212 (R): CA 56.022 56.022 57.462 -1.440 RESID 212 (R): CB 30.309 30.309 30.329 -0.020 RESID 213 (G): N 109.756 109.756 108.669 1.087 RESID 213 (G): C 173.529 173.529 173.030 0.499 RESID 213 (G): CA 44.745 44.745 44.130 0.615 RESID 214 (F): N 119.740 119.740 123.997 -4.257 RESID 214 (F): HA 4.433 4.433 4.492 -0.059 RESID 214 (F): CA 57.261 57.261 59.075 -1.814 RESID 214 (F): CB 39.163 39.163 38.598 0.565 RESID 216 (H): C 173.710 173.710 174.813 -1.103 RESID 216 (H): CA 55.699 55.699 59.448 -3.749 RESID 216 (H): CB 30.267 30.267 29.189 1.078 RESID 217 (N): N 125.295 125.295 119.713 5.582 RESID 217 (N): HA 4.392 4.392 4.780 -0.388 RESID 217 (N): C 176.190 176.190 175.922 0.268 RESID 217 (N): CA 54.567 54.567 53.437 1.130 RESID 217 (N): CB 40.400 40.400 37.755 2.645 RESID 218 (S): N 115.420 115.420 118.440 -3.020 RESID 218 (S): HA 4.155 4.155 4.074 0.081 RESID 218 (S): CA 58.189 58.189 60.812 -2.623 RESID 218 (S): CB 63.538 63.538 63.349 0.188 N HA C CA CB H RESID 3 (F): 0.959 0.087 -0.061 -0.272 -0.447 ----- RESID 4 (K): -1.820 -0.245 0.431 -0.053 -1.829 ----- RESID 5 (A): -0.344 -0.003 0.948 -0.468 -0.535 ----- RESID 6 (I): 2.053 -0.217 1.499 0.265 0.208 ----- RESID 7 (A): 1.998 -0.393 -0.005 -0.150 -2.529 ----- RESID 8 (Q): -1.531 0.463 0.171 -0.404 -0.673 ----- RESID 9 (Q): 2.886 -0.184 1.076 0.382 -0.962 ----- RESID 10 (T): 2.352 -0.467 -0.383 1.151 -1.545 ----- RESID 11 (A): -0.167 -0.312 1.187 -0.021 -0.816 ----- RESID 12 (Q): 1.780 -0.297 1.278 0.485 -0.345 ----- RESID 13 (E): 1.542 -0.317 -0.335 0.747 -1.269 ----- RESID 14 (V): -1.388 -1.165 -0.594 1.228 -1.261 ----- RESID 15 (L): 0.375 -0.498 0.892 0.149 -0.757 ----- RESID 16 (G): -0.500 ----- 2.529 0.357 ----- ----- RESID 17 (Y): 5.295 0.251 1.560 -1.188 -4.501 ----- RESID 18 (N): -3.404 -0.022 -0.485 -0.367 1.237 ----- RESID 19 (R): 1.214 -0.356 -0.054 1.231 0.692 ----- RESID 20 (D): -3.396 0.047 2.074 -0.110 0.703 ----- RESID 21 (T): 1.517 1.012 1.609 0.313 -0.304 ----- RESID 22 (S): -2.556 0.563 -1.180 -1.413 1.917 ----- RESID 23 (G): -3.483 ----- 0.704 1.269 ----- ----- RESID 24 (W): 0.074 -0.890 1.735 3.503 -1.012 ----- RESID 25 (K): 4.267 0.008 1.774 -1.748 -0.926 ----- RESID 26 (V): 2.722 -0.061 0.440 1.479 -0.217 ----- RESID 27 (V): 3.220 0.228 0.629 -0.350 0.523 ----- RESID 28 (K): -1.048 -0.189 -0.914 0.789 0.604 ----- RESID 29 (T): 6.225 0.510 0.952 -0.408 -1.241 ----- RESID 30 (S): 2.838 -0.230 -0.531 0.525 0.020 ----- RESID 31 (K): 4.252 -0.053 ----- 0.200 -3.861 ----- RESID 32 (K): ----- -0.735 0.902 0.672 -5.225 ----- RESID 33 (I): 10.478 -0.256 1.478 0.986 -2.607 ----- RESID 34 (T): 3.035 0.085 0.512 -0.762 0.007 ----- RESID 35 (V): 3.211 0.077 0.658 1.004 0.991 ----- RESID 36 (S): 0.038 1.265 -1.164 -0.317 2.560 ----- RESID 37 (S): -4.591 1.033 -1.153 0.148 4.089 ----- RESID 38 (K): -8.866 -0.361 -1.576 0.423 1.302 ----- RESID 39 (A): 2.286 -0.056 1.567 -0.379 -0.953 ----- RESID 40 (S): -6.401 -0.565 0.462 -0.104 -0.370 ----- RESID 41 (R): -1.492 0.177 -0.641 -2.113 -0.051 ----- RESID 42 (K): -1.029 0.028 -2.239 -4.082 -0.193 ----- RESID 43 (F): -1.144 -0.018 -1.883 -5.122 -2.053 ----- RESID 44 (H): -0.269 -0.254 -1.311 -0.790 -3.240 ----- RESID 45 (G): 1.905 ----- -1.372 -1.028 ----- ----- RESID 46 (N): -1.166 -0.122 -1.591 0.455 -1.014 ----- RESID 47 (L): -2.505 0.299 -0.680 -1.784 -0.818 ----- RESID 48 (Y): -1.697 0.126 0.406 0.326 0.205 ----- RESID 49 (R): -4.616 -0.377 0.541 -1.274 -0.212 ----- RESID 50 (V): 3.340 -0.132 -0.918 -0.670 -1.472 ----- RESID 51 (E): -1.787 0.317 0.220 -1.841 0.720 ----- RESID 52 (G): -3.607 ----- -2.058 0.086 ----- ----- RESID 53 (I): -2.614 -0.046 0.812 -2.455 -1.045 ----- RESID 54 (I): -1.269 0.034 ----- -3.245 -0.250 ----- RESID 55 (P): ----- ----- -1.906 -0.661 -2.962 ----- RESID 56 (E): 2.914 0.007 -0.464 -0.301 0.641 ----- RESID 57 (S): 3.747 -1.125 ----- 0.274 -0.358 ----- RESID 58 (P): ----- ----- 2.055 0.313 -0.886 ----- RESID 59 (A): -0.497 0.329 -0.329 0.279 -0.370 ----- RESID 60 (K): -0.105 -0.215 0.321 0.655 -0.029 ----- RESID 61 (L): 0.600 -0.212 -1.304 -1.876 -0.736 ----- RESID 62 (S): 0.701 -0.348 -0.490 1.080 0.764 ----- RESID 63 (D): 0.038 -0.092 -1.247 1.496 -0.012 ----- RESID 64 (F): -0.617 -0.801 -0.346 0.096 0.252 ----- RESID 65 (L): -0.284 -0.430 0.665 2.492 2.645 ----- RESID 66 (Y): -2.093 0.496 -0.072 -2.862 2.168 ----- RESID 67 (Q): 4.730 0.077 2.956 -0.414 -2.079 ----- RESID 68 (T): -1.698 0.130 3.302 1.421 0.699 ----- RESID 69 (G): 0.099 ----- 0.153 1.083 ----- ----- RESID 70 (D): -1.267 0.178 0.353 -1.387 0.420 ----- RESID 71 (R): 2.210 1.957 -0.584 -1.103 0.624 ----- RESID 72 (I): -2.991 -0.227 0.599 -0.269 -0.087 ----- RESID 73 (T): -0.161 -0.179 -0.743 -0.929 -1.897 ----- RESID 74 (W): -2.332 0.064 0.462 -0.836 1.308 ----- RESID 75 (D): 0.410 -0.690 -0.907 -2.208 -5.502 ----- RESID 76 (K): 1.324 -0.337 0.070 -0.875 -2.668 ----- RESID 77 (S): -0.882 -0.438 -0.052 1.350 -0.726 ----- RESID 78 (L): -0.654 0.145 -0.532 -0.917 0.659 ----- RESID 79 (Q): -0.954 -0.048 0.425 0.691 -0.879 ----- RESID 80 (V): -0.977 -0.290 -0.456 0.295 3.127 ----- RESID 81 (Y): 0.139 -0.149 -1.979 1.412 -2.255 ----- RESID 82 (N): -4.127 0.213 0.348 -1.738 0.478 ----- RESID 83 (M): -0.378 0.395 -0.840 0.515 -0.562 ----- RESID 84 (V): -3.385 0.260 -0.763 -2.022 0.391 ----- RESID 85 (H): -1.243 -0.206 -1.245 2.246 1.428 ----- RESID 86 (R): 5.369 -0.138 -1.283 0.542 -1.438 ----- RESID 87 (I): 2.509 -0.165 -1.016 0.369 0.463 ----- RESID 88 (D): -1.483 -0.124 ----- -1.686 -2.406 ----- RESID 89 (S): ----- -0.404 1.704 2.431 -1.970 ----- RESID 90 (D): 4.205 -0.073 0.447 1.815 2.171 ----- RESID 91 (T): -0.314 0.617 1.619 -0.064 -0.908 ----- RESID 92 (F): -1.083 -0.111 -3.659 0.007 -2.794 ----- RESID 93 (I): 0.197 0.120 -0.075 -1.751 -4.365 ----- RESID 94 (C): 5.381 0.252 -1.463 -0.890 1.998 ----- RESID 95 (H): 0.678 0.336 -0.786 -1.399 5.089 ----- RESID 96 (T): -0.430 0.055 0.539 -0.785 0.858 ----- RESID 97 (I): -6.970 0.156 0.981 0.302 3.746 ----- RESID 98 (T): -4.645 -0.073 0.032 1.466 0.205 ----- RESID 99 (Q): -7.760 -0.223 1.046 0.473 -1.786 ----- RESID 100 (S): 0.250 -0.318 0.344 0.648 0.146 ----- RESID 101 (F): -7.309 0.154 0.752 -1.732 -0.374 ----- RESID 102 (A): -7.546 0.228 1.516 0.847 0.285 ----- RESID 103 (V): 1.045 -0.540 -1.022 0.108 1.012 ----- RESID 104 (G): 1.254 ----- -0.718 -0.713 ----- ----- RESID 105 (S): 1.146 -0.419 0.764 0.167 -3.049 ----- RESID 106 (I): -2.598 -0.296 -0.667 -1.351 -0.309 ----- RESID 107 (S): -1.029 -0.225 ----- 1.920 -0.739 ----- RESID 108 (P): ----- 0.088 -5.431 0.702 -0.228 ----- RESID 109 (R): 0.980 -0.732 1.679 -2.120 0.755 ----- RESID 110 (D): -7.515 0.159 -2.073 -2.136 2.442 ----- RESID 111 (F): -12.932 -0.032 0.653 0.668 3.195 ----- RESID 112 (I): -2.658 -0.460 -0.872 -1.570 -0.134 ----- RESID 113 (D): -2.889 0.210 -2.260 -1.190 0.913 ----- RESID 114 (L): -4.450 -0.056 -0.725 -1.570 1.058 ----- RESID 115 (V): 3.304 -0.356 -0.018 1.181 -3.011 ----- RESID 116 (Y): -3.807 0.909 -0.895 -1.906 3.556 ----- RESID 117 (I): -4.969 0.411 ----- -3.664 3.394 ----- RESID 118 (K): ----- -0.434 -1.678 -0.526 0.634 ----- RESID 119 (R): -2.366 -0.075 0.398 0.369 -0.549 ----- RESID 120 (Y): -3.263 0.249 0.040 -1.662 1.593 ----- RESID 121 (E): -7.941 0.140 -0.527 -0.806 1.263 ----- RESID 122 (G): -2.080 ----- 1.321 0.101 ----- ----- RESID 123 (N): -3.593 -0.521 -1.339 0.655 -4.201 ----- RESID 124 (M): -3.367 0.201 0.096 -1.710 -2.254 ----- RESID 125 (N): -0.713 0.261 -0.265 -1.121 3.930 ----- RESID 126 (I): -0.932 0.396 1.806 0.761 -0.192 ----- RESID 127 (I): 6.502 0.220 -0.139 0.310 0.826 ----- RESID 128 (S): -1.646 0.661 -1.244 -2.087 2.008 ----- RESID 129 (S): -0.869 0.567 -0.971 -1.799 0.281 ----- RESID 130 (K): -7.973 -1.038 -1.715 0.288 -0.715 ----- RESID 131 (S): 0.331 -0.198 -1.758 0.427 1.340 ----- RESID 132 (V): -14.299 0.484 -0.813 -2.336 0.245 ----- RESID 133 (D): -6.463 0.625 -0.018 0.779 2.565 ----- RESID 134 (F): 4.609 0.050 ----- -0.903 3.724 ----- RESID 135 (P): ----- 0.168 -0.464 -0.795 0.312 ----- RESID 136 (E): 0.232 0.021 -1.512 0.503 0.454 ----- RESID 137 (Y): -2.078 0.460 ----- -4.001 3.562 ----- RESID 139 (P): ----- -0.191 0.033 1.242 -1.414 ----- RESID 140 (S): 7.400 -0.022 -0.541 -1.296 1.025 ----- RESID 141 (S): -1.621 -0.378 -0.941 -1.016 -0.609 ----- RESID 142 (N): -1.227 -0.377 -1.638 -0.128 -0.061 ----- RESID 143 (Y): -4.020 -0.067 -0.565 -3.607 3.795 ----- RESID 144 (I): -0.287 -0.553 -0.534 1.995 -2.410 ----- RESID 145 (R): -0.962 0.286 -0.662 -3.886 -3.396 ----- RESID 146 (G): 1.783 ----- -2.691 -1.870 ----- ----- RESID 147 (Y): -7.997 -0.030 -1.092 1.111 4.806 ----- RESID 148 (N): 3.433 0.172 0.458 0.926 -1.222 ----- RESID 149 (H): -0.151 -0.336 ----- 1.256 -2.752 ----- RESID 150 (P): ----- -0.324 -2.314 0.898 -0.384 ----- RESID 151 (C): 1.091 0.218 -1.511 -0.881 0.741 ----- RESID 152 (G): -2.594 ----- -0.568 0.269 ----- ----- RESID 153 (F): -3.355 0.412 0.419 -2.208 0.794 ----- RESID 154 (V): 2.669 0.045 1.354 0.449 -1.183 ----- RESID 155 (C): -2.276 0.024 -0.880 -1.853 1.204 ----- RESID 156 (S): -1.747 -0.102 ----- 1.560 -1.532 ----- RESID 157 (P): ----- 0.504 0.764 -1.210 -0.121 ----- RESID 158 (M): 0.130 -0.304 -1.002 1.400 -1.511 ----- RESID 159 (E): 7.112 -0.387 1.609 1.175 -0.514 ----- RESID 160 (E): -4.660 -0.617 -0.532 1.919 0.805 ----- RESID 161 (N): -7.338 0.012 ----- -6.173 2.606 ----- RESID 162 (P): ----- -0.752 -0.930 -1.103 0.144 ----- RESID 163 (A): 1.107 -0.202 0.229 0.041 -3.030 ----- RESID 164 (Y): 0.362 -0.165 1.506 -3.942 -2.246 ----- RESID 165 (S): -3.257 0.205 0.611 1.425 0.317 ----- RESID 166 (K): -0.392 -0.101 -0.737 1.268 0.380 ----- RESID 167 (L): -1.524 0.767 0.014 -1.208 1.818 ----- RESID 168 (V): -2.032 -0.346 0.882 0.391 -2.220 ----- RESID 169 (M): -0.857 0.110 0.277 -1.969 -0.508 ----- RESID 170 (F): -3.513 -0.084 2.804 1.311 -1.023 ----- RESID 171 (V): 5.068 0.209 -0.643 1.460 1.392 ----- RESID 172 (Q): 6.425 -1.484 -2.132 1.354 1.648 ----- RESID 173 (T): 2.527 -0.853 -2.544 0.250 2.519 ----- RESID 174 (E): 1.935 0.211 -0.849 -1.676 -0.076 ----- RESID 175 (M): 8.602 1.181 0.693 0.112 1.155 ----- RESID 176 (R): -8.612 -0.011 -0.434 -1.239 -3.198 ----- RESID 177 (G): 3.963 ----- ----- 1.181 ----- ----- RESID 178 (K): ----- 0.230 1.413 -1.693 1.160 ----- RESID 179 (L): 9.535 -0.813 1.539 0.126 -2.728 ----- RESID 180 (S): 6.102 -0.219 ----- 0.144 -1.425 ----- RESID 182 (S): ----- -0.241 1.202 0.147 0.220 ----- RESID 183 (I): 1.579 -0.126 1.559 0.807 -0.975 ----- RESID 184 (I): 0.674 -0.043 -0.328 -1.229 -0.119 ----- RESID 185 (E): 1.746 -0.223 0.511 -0.086 0.032 ----- RESID 186 (K): -2.684 -0.297 -0.101 -0.596 -0.682 ----- RESID 187 (T): -3.781 0.118 -1.740 -2.457 1.038 ----- RESID 188 (M): 0.710 -0.107 ----- -1.532 -1.128 ----- RESID 189 (P): ----- 0.483 -1.353 0.710 -0.578 ----- RESID 190 (S): -2.681 -0.218 -0.043 0.277 -0.589 ----- RESID 191 (N): 1.368 -0.430 1.447 0.560 -2.211 ----- RESID 192 (L): 0.003 -0.046 -1.117 -0.896 -2.297 ----- RESID 193 (V): 3.090 -0.207 0.557 0.309 -0.146 ----- RESID 194 (N): -4.129 -0.102 -0.680 -0.487 -0.924 ----- RESID 195 (F): 1.257 -0.041 0.014 -0.095 -1.582 ----- RESID 196 (I): 0.810 -0.645 0.495 -1.774 -4.445 ----- RESID 197 (L): -0.708 -0.298 1.275 -0.185 -0.900 ----- RESID 198 (N): 0.656 0.205 1.074 -1.828 -1.072 ----- RESID 199 (A): 4.557 -0.545 -0.731 0.401 -2.379 ----- RESID 200 (K): -2.272 -0.469 0.174 -0.351 -0.482 ----- RESID 201 (D): 0.202 -0.210 0.976 -0.030 -0.972 ----- RESID 202 (G): 1.482 ----- 0.748 0.894 ----- ----- RESID 203 (I): 0.580 -0.929 -0.716 0.373 -1.642 ----- RESID 204 (K): 1.442 -0.298 -1.292 -1.316 -0.372 ----- RESID 205 (A): -3.144 -0.044 -0.761 -2.674 0.219 ----- RESID 206 (H): 0.897 -0.216 -1.699 -2.016 0.100 ----- RESID 207 (R): 3.782 0.167 -0.827 -2.026 -1.227 ----- RESID 208 (T): 1.181 -0.217 ----- 0.623 -0.298 ----- RESID 209 (P): ----- ----- 0.412 -0.128 1.903 ----- RESID 210 (S): 1.301 -0.167 -1.806 -1.337 0.572 ----- RESID 211 (R): 0.398 0.134 -1.172 -1.515 0.592 ----- RESID 212 (R): 4.597 -0.096 -1.400 -1.440 -0.020 ----- RESID 213 (G): 1.087 ----- 0.499 0.615 ----- ----- RESID 214 (F): -4.257 -0.059 ----- -1.814 0.565 ----- RESID 216 (H): ----- ----- -1.103 -3.749 1.078 ----- RESID 217 (N): 5.582 -0.388 0.268 1.130 2.645 ----- RESID 218 (S): -3.020 0.081 ----- -2.623 0.188 ----- DATA CS_STAT_INFO N RMS: 3.728 ppm Count: 198 Average Difference: 0.370 +/- 3.719 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 207 Average Difference: 0.065 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 197 Average Difference: 0.153 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 214 Average Difference: 0.401 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 1.836 ppm Count: 202 Average Difference: 0.173 +/- 1.833 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 124.997 -2.664 RESID 2 (D): HA 4.146 4.146 4.399 -0.253 RESID 2 (D): C 176.296 176.296 177.785 -1.489 RESID 2 (D): CA 52.151 52.151 57.029 -4.878 RESID 2 (D): CB 39.756 39.756 40.809 -1.053 RESID 3 (F): N 120.769 120.769 118.402 2.367 RESID 3 (F): HA 4.317 4.317 4.262 0.055 RESID 3 (F): C 177.588 177.588 178.026 -0.438 RESID 3 (F): CA 60.179 60.179 61.119 -0.940 RESID 3 (F): CB 38.549 38.549 38.619 -0.070 RESID 4 (K): N 118.096 118.096 119.570 -1.474 RESID 4 (K): HA 3.788 3.788 4.215 -0.427 RESID 4 (K): C 178.538 178.538 178.547 -0.009 RESID 4 (K): CA 59.115 59.115 59.298 -0.183 RESID 4 (K): CB 30.555 30.555 32.317 -1.762 RESID 5 (A): N 121.928 121.928 122.455 -0.527 RESID 5 (A): HA 4.018 4.018 4.477 -0.459 RESID 5 (A): C 180.822 180.822 180.315 0.507 RESID 5 (A): CA 54.422 54.422 55.032 -0.611 RESID 5 (A): CB 17.757 17.757 18.464 -0.707 RESID 6 (I): N 119.096 119.096 117.014 2.082 RESID 6 (I): HA 3.618 3.618 3.790 -0.172 RESID 6 (I): C 179.333 179.333 177.949 1.384 RESID 6 (I): CA 64.694 64.694 64.316 0.378 RESID 6 (I): CB 37.945 37.945 37.390 0.555 RESID 7 (A): N 125.217 125.217 123.529 1.688 RESID 7 (A): HA 3.703 3.703 3.972 -0.269 RESID 7 (A): C 179.191 179.191 179.050 0.141 RESID 7 (A): CA 54.860 54.860 55.516 -0.656 RESID 7 (A): CB 15.957 15.957 18.589 -2.632 RESID 8 (Q): N 115.811 115.811 118.194 -2.383 RESID 8 (Q): HA 3.837 3.837 3.008 0.829 RESID 8 (Q): C 178.863 178.863 178.046 0.817 RESID 8 (Q): CA 58.629 58.629 58.593 0.036 RESID 8 (Q): CB 27.625 27.625 28.140 -0.515 RESID 9 (Q): N 119.722 119.722 116.714 3.008 RESID 9 (Q): HA 3.991 3.991 4.221 -0.230 RESID 9 (Q): C 179.015 179.015 178.192 0.823 RESID 9 (Q): CA 58.499 58.499 57.549 0.950 RESID 9 (Q): CB 27.823 27.823 28.959 -1.136 RESID 10 (T): N 117.989 117.989 117.022 0.967 RESID 10 (T): HA 3.624 3.624 3.889 -0.265 RESID 10 (T): C 175.424 175.424 175.742 -0.318 RESID 10 (T): CA 66.689 66.689 66.079 0.610 RESID 10 (T): CB 67.309 67.309 68.782 -1.474 RESID 11 (A): N 124.197 124.197 123.646 0.551 RESID 11 (A): HA 3.954 3.954 3.862 0.092 RESID 11 (A): C 180.261 180.261 178.772 1.489 RESID 11 (A): CA 55.441 55.441 55.808 -0.367 RESID 11 (A): CB 17.787 17.787 18.115 -0.328 RESID 12 (Q): N 116.534 116.534 114.579 1.955 RESID 12 (Q): HA 3.894 3.894 4.034 -0.140 RESID 12 (Q): C 178.687 178.687 177.117 1.570 RESID 12 (Q): CA 58.094 58.094 57.718 0.376 RESID 12 (Q): CB 27.890 27.890 28.298 -0.408 RESID 13 (E): N 121.695 121.695 120.041 1.654 RESID 13 (E): HA 3.652 3.652 3.932 -0.280 RESID 13 (E): C 178.191 178.191 178.148 0.043 RESID 13 (E): CA 58.995 58.995 58.257 0.738 RESID 13 (E): CB 28.219 28.219 29.128 -0.909 RESID 14 (V): N 119.210 119.210 119.460 -0.250 RESID 14 (V): HA 2.817 2.817 2.876 -0.059 RESID 14 (V): C 177.157 177.157 177.807 -0.650 RESID 14 (V): CA 65.978 65.978 64.048 1.930 RESID 14 (V): CB 30.934 30.934 31.561 -0.627 RESID 15 (L): N 121.125 121.125 121.232 -0.107 RESID 15 (L): HA 3.663 3.663 4.053 -0.390 RESID 15 (L): C 179.097 179.097 177.550 1.547 RESID 15 (L): CA 57.935 57.935 57.346 0.589 RESID 15 (L): CB 40.898 40.898 41.619 -0.721 RESID 16 (G): N 104.873 104.873 104.487 0.386 RESID 16 (G): C 177.490 177.490 175.701 1.789 RESID 16 (G): CA 46.669 46.669 46.751 -0.082 RESID 17 (Y): N 122.752 122.752 117.287 5.465 RESID 17 (Y): HA 4.587 4.587 4.652 -0.065 RESID 17 (Y): C 178.789 178.789 176.053 2.736 RESID 17 (Y): CA 56.815 56.815 56.706 0.108 RESID 17 (Y): CB 34.182 34.182 37.666 -3.484 RESID 18 (N): N 115.698 115.698 117.286 -1.588 RESID 18 (N): HA 4.481 4.481 5.054 -0.573 RESID 18 (N): C 175.851 175.851 176.330 -0.479 RESID 18 (N): CA 55.948 55.948 55.202 0.746 RESID 18 (N): CB 39.822 39.822 39.634 0.188 RESID 19 (R): N 114.982 114.982 117.910 -2.928 RESID 19 (R): HA 4.146 4.146 4.321 -0.175 RESID 19 (R): C 175.244 175.244 175.706 -0.462 RESID 19 (R): CA 55.981 55.981 57.185 -1.204 RESID 19 (R): CB 30.491 30.491 30.962 -0.471 RESID 20 (D): N 120.303 120.303 121.430 -1.127 RESID 20 (D): HA 4.684 4.684 4.703 -0.019 RESID 20 (D): C 176.870 176.870 174.254 2.616 RESID 20 (D): CA 52.969 52.969 53.476 -0.507 RESID 20 (D): CB 39.905 39.905 42.883 -2.978 RESID 21 (T): N 116.502 116.502 116.033 0.469 RESID 21 (T): HA 4.667 4.667 3.968 0.699 RESID 21 (T): C 175.068 175.068 173.151 1.917 RESID 21 (T): CA 61.135 61.135 60.338 0.797 RESID 21 (T): CB 68.622 68.622 69.245 -0.623 RESID 22 (S): N 119.005 119.005 120.119 -1.114 RESID 22 (S): HA 4.865 4.865 4.251 0.614 RESID 22 (S): C 173.891 173.891 173.819 0.072 RESID 22 (S): CA 57.432 57.432 57.815 -0.383 RESID 22 (S): CB 65.304 65.304 64.745 0.559 RESID 23 (G): N 109.247 109.247 106.914 2.333 RESID 23 (G): C 174.150 174.150 173.289 0.861 RESID 23 (G): CA 45.737 45.737 45.614 0.123 RESID 24 (W): N 120.504 120.504 117.058 3.446 RESID 24 (W): HA 4.270 4.270 5.062 -0.792 RESID 24 (W): C 176.024 176.024 174.553 1.471 RESID 24 (W): CA 56.522 56.522 54.307 2.215 RESID 24 (W): CB 29.949 29.949 30.814 -0.865 RESID 25 (K): N 124.399 124.399 118.340 6.059 RESID 25 (K): HA 4.502 4.502 4.467 0.035 RESID 25 (K): C 176.084 176.084 174.596 1.488 RESID 25 (K): CA 54.223 54.223 55.944 -1.721 RESID 25 (K): CB 33.853 33.853 35.556 -1.703 RESID 26 (V): N 126.821 126.821 128.580 -1.759 RESID 26 (V): HA 3.973 3.973 4.160 -0.187 RESID 26 (V): C 176.604 176.604 175.259 1.345 RESID 26 (V): CA 64.412 64.412 62.765 1.647 RESID 26 (V): CB 31.115 31.115 32.009 -0.894 RESID 27 (V): N 124.356 124.356 128.847 -4.491 RESID 27 (V): HA 4.462 4.462 4.239 0.223 RESID 27 (V): C 175.963 175.963 174.803 1.160 RESID 27 (V): CA 61.863 61.863 62.563 -0.700 RESID 27 (V): CB 33.011 33.011 32.780 0.231 RESID 28 (K): N 120.454 120.454 119.699 0.755 RESID 28 (K): HA 4.407 4.407 4.573 -0.166 RESID 28 (K): C 173.212 173.212 173.858 -0.646 RESID 28 (K): CA 56.598 56.598 55.742 0.856 RESID 28 (K): CB 35.983 35.983 34.636 1.347 RESID 29 (T): N 120.504 120.504 117.395 3.109 RESID 29 (T): HA 5.244 5.244 4.617 0.627 RESID 29 (T): C 174.018 174.018 172.798 1.220 RESID 29 (T): CA 59.868 59.868 60.782 -0.914 RESID 29 (T): CB 70.256 70.256 70.018 0.238 RESID 30 (S): N 120.172 120.172 119.451 0.721 RESID 30 (S): HA 4.659 4.659 4.970 -0.311 RESID 30 (S): C 173.559 173.559 173.663 -0.104 RESID 30 (S): CA 57.151 57.151 57.289 -0.138 RESID 30 (S): CB 64.401 64.401 64.394 0.007 RESID 31 (K): N 124.389 124.389 119.776 4.613 RESID 31 (K): HA 4.402 4.402 4.414 -0.012 RESID 31 (K): CA 57.077 57.077 57.257 -0.180 RESID 31 (K): CB 29.046 29.046 32.771 -3.725 RESID 32 (K): HA 3.746 3.746 4.432 -0.686 RESID 32 (K): C 175.741 175.741 174.647 1.094 RESID 32 (K): CA 57.253 57.253 56.691 0.562 RESID 32 (K): CB 29.089 29.089 34.752 -5.663 RESID 33 (I): N 124.429 124.429 114.612 9.817 RESID 33 (I): HA 4.664 4.664 5.322 -0.658 RESID 33 (I): C 175.558 175.558 174.197 1.361 RESID 33 (I): CA 59.961 59.961 58.907 1.054 RESID 33 (I): CB 38.530 38.530 40.980 -2.450 RESID 34 (T): N 120.542 120.542 118.397 2.145 RESID 34 (T): HA 4.946 4.946 4.617 0.329 RESID 34 (T): C 173.716 173.716 173.345 0.371 RESID 34 (T): CA 61.772 61.772 62.357 -0.585 RESID 34 (T): CB 70.808 70.808 70.673 0.135 RESID 35 (V): N 127.355 127.355 128.871 -1.516 RESID 35 (V): HA 4.914 4.914 4.678 0.236 RESID 35 (V): C 174.900 174.900 174.540 0.360 RESID 35 (V): CA 60.669 60.669 60.445 0.224 RESID 35 (V): CB 33.014 33.014 31.981 1.033 RESID 36 (S): N 123.669 123.669 124.961 -1.292 RESID 36 (S): HA 5.852 5.852 4.898 0.954 RESID 36 (S): C 172.609 172.609 173.567 -0.958 RESID 36 (S): CA 56.620 56.620 56.806 -0.186 RESID 36 (S): CB 66.104 66.104 63.738 2.366 RESID 37 (S): N 115.683 115.683 120.967 -5.284 RESID 37 (S): HA 5.822 5.822 5.514 0.308 RESID 37 (S): C 173.183 173.183 173.831 -0.648 RESID 37 (S): CA 56.845 56.845 56.025 0.820 RESID 37 (S): CB 67.888 67.888 64.348 3.540 RESID 38 (K): N 117.976 117.976 121.647 -3.671 RESID 38 (K): HA 4.290 4.290 4.728 -0.438 RESID 38 (K): C 173.875 173.875 175.123 -1.248 RESID 38 (K): CA 54.917 54.917 54.734 0.183 RESID 38 (K): CB 34.697 34.697 35.994 -1.297 RESID 39 (A): N 122.788 122.788 127.682 -4.894 RESID 39 (A): HA 4.139 4.139 4.305 -0.166 RESID 39 (A): C 178.207 178.207 177.245 0.962 RESID 39 (A): CA 52.492 52.492 52.448 0.044 RESID 39 (A): CB 17.512 17.512 18.718 -1.206 RESID 40 (S): N 115.317 115.317 119.615 -4.298 RESID 40 (S): HA 3.991 3.991 4.566 -0.575 RESID 40 (S): C 175.788 175.788 175.171 0.617 RESID 40 (S): CA 57.766 57.766 57.553 0.213 RESID 40 (S): CB 62.928 62.928 64.209 -1.281 RESID 41 (R): N 124.352 124.352 122.701 1.651 RESID 41 (R): HA 4.332 4.332 4.255 0.077 RESID 41 (R): C 176.820 176.820 177.466 -0.646 RESID 41 (R): CA 55.609 55.609 56.596 -0.987 RESID 41 (R): CB 29.732 29.732 30.029 -0.296 RESID 42 (K): N 117.484 117.484 119.293 -1.809 RESID 42 (K): HA 4.138 4.138 4.017 0.121 RESID 42 (K): C 174.695 174.695 176.955 -2.260 RESID 42 (K): CA 54.752 54.752 58.804 -4.052 RESID 42 (K): CB 32.317 32.317 32.627 -0.310 RESID 43 (F): N 115.567 115.567 115.924 -0.357 RESID 43 (F): HA 4.480 4.480 4.391 0.089 RESID 43 (F): C 172.238 172.238 174.094 -1.856 RESID 43 (F): CA 54.147 54.147 58.717 -4.570 RESID 43 (F): CB 38.506 38.506 40.130 -1.624 RESID 44 (H): N 118.366 118.366 122.601 -4.235 RESID 44 (H): HA 4.657 4.657 4.735 -0.078 RESID 44 (H): C 173.209 173.209 173.723 -0.514 RESID 44 (H): CA 54.180 54.180 56.328 -2.148 RESID 44 (H): CB 27.387 27.387 30.444 -3.057 RESID 45 (G): N 113.131 113.131 111.382 1.749 RESID 45 (G): C 170.998 170.998 172.115 -1.117 RESID 45 (G): CA 44.204 44.204 45.665 -1.461 RESID 46 (N): N 117.871 117.871 120.295 -2.424 RESID 46 (N): HA 4.936 4.936 4.940 -0.004 RESID 46 (N): C 172.941 172.941 174.290 -1.349 RESID 46 (N): CA 52.825 52.825 52.589 0.236 RESID 46 (N): CB 40.700 40.700 42.089 -1.389 RESID 47 (L): N 122.499 122.499 124.142 -1.643 RESID 47 (L): HA 4.798 4.798 5.196 -0.398 RESID 47 (L): C 174.649 174.649 175.066 -0.417 RESID 47 (L): CA 53.634 53.634 53.897 -0.263 RESID 47 (L): CB 42.959 42.959 44.325 -1.366 RESID 48 (Y): N 123.099 123.099 124.672 -1.573 RESID 48 (Y): HA 5.307 5.307 5.115 0.192 RESID 48 (Y): C 174.407 174.407 174.362 0.045 RESID 48 (Y): CA 57.407 57.407 56.495 0.912 RESID 48 (Y): CB 42.205 42.205 40.690 1.515 RESID 49 (R): N 121.786 121.786 125.794 -4.008 RESID 49 (R): HA 4.892 4.892 5.151 -0.259 RESID 49 (R): C 174.594 174.594 174.154 0.440 RESID 49 (R): CA 53.395 53.395 53.913 -0.518 RESID 49 (R): CB 33.130 33.130 31.880 1.250 RESID 50 (V): N 129.112 129.112 126.021 3.091 RESID 50 (V): HA 5.176 5.176 4.881 0.295 RESID 50 (V): C 173.153 173.153 173.708 -0.555 RESID 50 (V): CA 59.039 59.039 59.638 -0.599 RESID 50 (V): CB 33.643 33.643 34.800 -1.157 RESID 51 (E): N 125.509 125.509 129.409 -3.900 RESID 51 (E): HA 5.616 5.616 5.413 0.203 RESID 51 (E): C 174.947 174.947 174.869 0.078 RESID 51 (E): CA 53.530 53.530 54.331 -0.801 RESID 51 (E): CB 34.069 34.069 33.479 0.590 RESID 52 (G): N 108.717 108.717 112.951 -4.234 RESID 52 (G): C 170.020 170.020 172.300 -2.280 RESID 52 (G): CA 44.267 44.267 44.333 -0.066 RESID 53 (I): N 119.599 119.599 124.383 -4.784 RESID 53 (I): HA 4.916 4.916 4.559 0.357 RESID 53 (I): C 176.261 176.261 175.306 0.955 RESID 53 (I): CA 58.666 58.666 61.847 -3.181 RESID 53 (I): CB 38.514 38.514 38.819 -0.305 RESID 54 (I): N 126.831 126.831 127.734 -0.903 RESID 54 (I): HA 4.562 4.562 4.480 0.082 RESID 54 (I): CA 54.774 54.774 57.822 -3.048 RESID 54 (I): CB 39.352 39.352 38.761 0.591 RESID 55 (P): C 173.631 173.631 175.444 -1.813 RESID 55 (P): CA 62.024 62.024 62.888 -0.864 RESID 55 (P): CB 26.734 26.734 29.612 -2.878 RESID 56 (E): N 122.765 122.765 118.834 3.931 RESID 56 (E): HA 4.528 4.528 4.436 0.092 RESID 56 (E): C 174.166 174.166 175.054 -0.888 RESID 56 (E): CA 53.885 53.885 53.734 0.150 RESID 56 (E): CB 33.707 33.707 32.660 1.047 RESID 57 (S): N 119.748 119.748 115.833 3.915 RESID 57 (S): HA 4.144 4.144 4.777 -0.633 RESID 57 (S): CA 56.583 56.583 56.483 0.100 RESID 57 (S): CB 62.633 62.633 63.285 -0.652 RESID 58 (P): C 179.614 179.614 177.484 2.130 RESID 58 (P): CA 65.360 65.360 65.125 0.235 RESID 58 (P): CB 30.461 30.461 31.514 -1.053 RESID 59 (A): N 120.864 120.864 121.101 -0.237 RESID 59 (A): HA 4.519 4.519 4.193 0.326 RESID 59 (A): C 179.421 179.421 179.713 -0.292 RESID 59 (A): CA 54.970 54.970 54.545 0.425 RESID 59 (A): CB 18.206 18.206 18.573 -0.367 RESID 60 (K): N 119.663 119.663 120.208 -0.545 RESID 60 (K): HA 3.876 3.876 4.256 -0.380 RESID 60 (K): C 179.075 179.075 178.698 0.377 RESID 60 (K): CA 58.527 58.527 58.331 0.196 RESID 60 (K): CB 31.790 31.790 32.168 -0.378 RESID 61 (L): N 120.274 120.274 119.547 0.727 RESID 61 (L): HA 4.395 4.395 4.279 0.116 RESID 61 (L): C 177.429 177.429 178.597 -1.168 RESID 61 (L): CA 56.969 56.969 58.378 -1.409 RESID 61 (L): CB 41.168 41.168 41.896 -0.728 RESID 62 (S): N 112.635 112.635 111.996 0.639 RESID 62 (S): HA 3.967 3.967 4.281 -0.314 RESID 62 (S): C 175.145 175.145 176.167 -1.022 RESID 62 (S): CA 61.731 61.731 60.784 0.947 RESID 62 (S): CB 63.288 63.288 62.048 1.240 RESID 63 (D): N 121.374 121.374 121.412 -0.038 RESID 63 (D): HA 4.393 4.393 4.445 -0.052 RESID 63 (D): C 177.564 177.564 177.480 0.084 RESID 63 (D): CA 57.802 57.802 56.419 1.383 RESID 63 (D): CB 41.339 41.339 41.741 -0.402 RESID 64 (F): N 119.423 119.423 118.257 1.166 RESID 64 (F): HA 3.864 3.864 3.271 0.593 RESID 64 (F): C 176.624 176.624 176.982 -0.358 RESID 64 (F): CA 60.486 60.486 59.333 1.153 RESID 64 (F): CB 39.444 39.444 38.653 0.791 RESID 65 (L): N 115.895 115.895 117.267 -1.372 RESID 65 (L): HA 3.881 3.881 3.871 0.010 RESID 65 (L): C 177.118 177.118 177.477 -0.359 RESID 65 (L): CA 55.675 55.675 55.023 0.652 RESID 65 (L): CB 42.014 42.014 41.072 0.942 RESID 66 (Y): N 120.553 120.553 121.203 -0.650 RESID 66 (Y): HA 4.283 4.283 3.989 0.294 RESID 66 (Y): C 176.452 176.452 176.300 0.152 RESID 66 (Y): CA 59.331 59.331 60.565 -1.234 RESID 66 (Y): CB 40.722 40.722 37.845 2.877 RESID 67 (Q): N 115.881 115.881 111.733 4.148 RESID 67 (Q): HA 3.934 3.934 4.142 -0.208 RESID 67 (Q): C 177.130 177.130 174.785 2.345 RESID 67 (Q): CA 55.503 55.503 56.077 -0.574 RESID 67 (Q): CB 27.959 27.959 30.183 -2.224 RESID 68 (T): N 110.296 110.296 113.021 -2.725 RESID 68 (T): HA 4.292 4.292 4.359 -0.067 RESID 68 (T): C 177.759 177.759 172.892 4.867 RESID 68 (T): CA 62.585 62.585 62.788 -0.203 RESID 68 (T): CB 68.860 68.860 68.214 0.646 RESID 69 (G): N 109.779 109.779 107.661 2.118 RESID 69 (G): C 174.517 174.517 173.176 1.341 RESID 69 (G): CA 47.352 47.352 45.232 2.120 RESID 70 (D): N 117.895 117.895 115.175 2.720 RESID 70 (D): HA 4.838 4.838 4.479 0.359 RESID 70 (D): C 176.997 176.997 176.243 0.754 RESID 70 (D): CA 53.570 53.570 54.679 -1.109 RESID 70 (D): CB 41.634 41.634 40.345 1.289 RESID 71 (R): N 122.868 122.868 120.378 2.490 RESID 71 (R): HA 4.875 4.875 3.432 1.443 RESID 71 (R): C 176.407 176.407 175.587 0.820 RESID 71 (R): CA 57.751 57.751 57.884 -0.133 RESID 71 (R): CB 29.873 29.873 28.594 1.279 RESID 72 (I): N 108.545 108.545 111.120 -2.575 RESID 72 (I): HA 3.631 3.631 3.872 -0.241 RESID 72 (I): C 176.399 176.399 176.182 0.217 RESID 72 (I): CA 61.770 61.770 61.613 0.157 RESID 72 (I): CB 36.540 36.540 37.209 -0.669 RESID 73 (T): N 114.002 114.002 115.263 -1.261 RESID 73 (T): HA 3.919 3.919 4.523 -0.604 RESID 73 (T): C 174.606 174.606 175.602 -0.996 RESID 73 (T): CA 64.444 64.444 65.355 -0.910 RESID 73 (T): CB 68.375 68.375 69.871 -1.496 RESID 74 (W): N 114.518 114.518 117.877 -3.359 RESID 74 (W): HA 4.808 4.808 5.167 -0.359 RESID 74 (W): C 175.546 175.546 174.615 0.931 RESID 74 (W): CA 54.686 54.686 56.571 -1.885 RESID 74 (W): CB 30.692 30.692 30.023 0.669 RESID 75 (D): N 123.005 123.005 121.453 1.552 RESID 75 (D): HA 4.153 4.153 4.471 -0.318 RESID 75 (D): C 175.117 175.117 176.347 -1.230 RESID 75 (D): CA 52.234 52.234 54.049 -1.815 RESID 75 (D): CB 37.218 37.218 43.136 -5.918 RESID 76 (K): N 120.168 120.168 115.889 4.279 RESID 76 (K): HA 4.135 4.135 4.424 -0.289 RESID 76 (K): C 176.794 176.794 176.435 0.359 RESID 76 (K): CA 55.499 55.499 56.172 -0.673 RESID 76 (K): CB 31.013 31.013 33.741 -2.728 RESID 77 (S): N 114.046 114.046 115.011 -0.965 RESID 77 (S): HA 4.265 4.265 4.646 -0.381 RESID 77 (S): C 173.582 173.582 173.398 0.184 RESID 77 (S): CA 59.743 59.743 57.715 2.028 RESID 77 (S): CB 63.740 63.740 65.201 -1.462 RESID 78 (L): N 119.968 119.968 121.169 -1.201 RESID 78 (L): HA 4.667 4.667 4.826 -0.159 RESID 78 (L): C 175.475 175.475 176.194 -0.719 RESID 78 (L): CA 53.478 53.478 54.507 -1.029 RESID 78 (L): CB 44.631 44.631 44.117 0.514 RESID 79 (Q): N 115.931 115.931 116.427 -0.496 RESID 79 (Q): HA 4.392 4.392 4.397 -0.005 RESID 79 (Q): C 175.220 175.220 175.012 0.208 RESID 79 (Q): CA 56.317 56.317 55.696 0.621 RESID 79 (Q): CB 31.409 31.409 32.288 -0.880 RESID 80 (V): N 118.138 118.138 119.416 -1.278 RESID 80 (V): HA 3.987 3.987 4.172 -0.185 RESID 80 (V): C 173.205 173.205 173.881 -0.676 RESID 80 (V): CA 61.277 61.277 61.376 -0.099 RESID 80 (V): CB 37.170 37.170 33.600 3.570 RESID 81 (Y): N 128.849 128.849 126.211 2.638 RESID 81 (Y): HA 4.662 4.662 5.030 -0.368 RESID 81 (Y): C 172.310 172.310 174.956 -2.646 RESID 81 (Y): CA 58.316 58.316 55.675 2.640 RESID 81 (Y): CB 38.789 38.789 40.334 -1.545 RESID 82 (N): N 121.701 121.701 119.651 2.050 RESID 82 (N): HA 5.040 5.040 4.845 0.195 RESID 82 (N): C 173.823 173.823 173.763 0.060 RESID 82 (N): CA 50.592 50.592 53.415 -2.823 RESID 82 (N): CB 41.113 41.113 42.190 -1.077 RESID 83 (M): N 124.666 124.666 125.263 -0.597 RESID 83 (M): HA 4.677 4.677 4.292 0.385 RESID 83 (M): C 175.280 175.280 175.952 -0.672 RESID 83 (M): CA 55.918 55.918 56.972 -1.054 RESID 83 (M): CB 31.103 31.103 32.165 -1.062 RESID 84 (V): N 120.486 120.486 124.145 -3.659 RESID 84 (V): HA 4.378 4.378 4.183 0.195 RESID 84 (V): C 175.646 175.646 176.471 -0.825 RESID 84 (V): CA 61.463 61.463 63.288 -1.825 RESID 84 (V): CB 32.106 32.106 32.509 -0.403 RESID 85 (H): N 119.123 119.123 120.575 -1.452 RESID 85 (H): HA 4.504 4.504 4.761 -0.257 RESID 85 (H): C 172.377 172.377 173.627 -1.250 RESID 85 (H): CA 56.983 56.983 55.171 1.812 RESID 85 (H): CB 32.759 32.759 31.255 1.504 RESID 86 (R): N 130.951 130.951 127.721 3.230 RESID 86 (R): HA 4.284 4.284 4.296 -0.012 RESID 86 (R): C 174.136 174.136 175.650 -1.514 RESID 86 (R): CA 55.936 55.936 55.495 0.441 RESID 86 (R): CB 29.547 29.547 30.334 -0.787 RESID 87 (I): N 128.363 128.363 120.967 7.396 RESID 87 (I): HA 3.873 3.873 4.141 -0.268 RESID 87 (I): C 175.677 175.677 176.501 -0.824 RESID 87 (I): CA 63.172 63.172 61.710 1.462 RESID 87 (I): CB 38.594 38.594 38.022 0.572 RESID 88 (D): N 116.735 116.735 119.179 -2.444 RESID 88 (D): HA 4.514 4.514 4.649 -0.135 RESID 88 (D): CA 53.431 53.431 52.943 0.488 RESID 88 (D): CB 39.982 39.982 42.901 -2.919 RESID 89 (S): HA 4.165 4.165 4.383 -0.218 RESID 89 (S): C 174.905 174.905 173.847 1.058 RESID 89 (S): CA 61.560 61.560 60.197 1.363 RESID 89 (S): CB 63.238 63.238 63.180 0.058 RESID 90 (D): N 121.157 121.157 116.347 4.810 RESID 90 (D): HA 4.893 4.893 4.821 0.072 RESID 90 (D): C 174.653 174.653 174.174 0.479 RESID 90 (D): CA 54.794 54.794 53.597 1.197 RESID 90 (D): CB 43.415 43.415 41.625 1.790 RESID 91 (T): N 114.317 114.317 116.441 -2.124 RESID 91 (T): HA 5.866 5.866 5.039 0.827 RESID 91 (T): C 174.424 174.424 172.551 1.873 RESID 91 (T): CA 61.596 61.596 62.086 -0.490 RESID 91 (T): CB 68.970 68.970 70.712 -1.742 RESID 92 (F): N 124.215 124.215 124.923 -0.708 RESID 92 (F): HA 4.934 4.934 4.921 0.013 RESID 92 (F): C 170.565 170.565 173.972 -3.407 RESID 92 (F): CA 56.119 56.119 56.083 0.036 RESID 92 (F): CB 41.015 41.015 43.882 -2.867 RESID 93 (I): N 118.597 118.597 118.271 0.326 RESID 93 (I): HA 4.807 4.807 4.885 -0.078 RESID 93 (I): C 174.565 174.565 174.825 -0.260 RESID 93 (I): CA 57.936 57.936 60.153 -2.217 RESID 93 (I): CB 36.938 36.938 40.750 -3.812 RESID 94 (C): N 130.103 130.103 126.135 3.968 RESID 94 (C): HA 5.034 5.034 4.834 0.200 RESID 94 (C): C 172.476 172.476 174.131 -1.655 RESID 94 (C): CA 55.248 55.248 57.628 -2.380 RESID 94 (C): CB 31.075 31.075 29.795 1.280 RESID 95 (H): N 128.284 128.284 127.304 0.980 RESID 95 (H): HA 5.569 5.569 5.664 -0.095 RESID 95 (H): C 173.386 173.386 174.242 -0.856 RESID 95 (H): CA 52.498 52.498 54.542 -2.044 RESID 95 (H): CB 34.160 34.160 30.984 3.176 RESID 96 (T): N 124.458 124.458 124.382 0.076 RESID 96 (T): HA 4.827 4.827 5.096 -0.269 RESID 96 (T): C 174.121 174.121 173.620 0.501 RESID 96 (T): CA 61.040 61.040 61.305 -0.265 RESID 96 (T): CB 70.662 70.662 70.778 -0.116 RESID 97 (I): N 122.996 122.996 128.402 -5.406 RESID 97 (I): HA 4.515 4.515 4.183 0.332 RESID 97 (I): C 177.083 177.083 175.320 1.763 RESID 97 (I): CA 60.245 60.245 59.962 0.282 RESID 97 (I): CB 40.306 40.306 37.114 3.192 RESID 98 (T): N 120.193 120.193 123.488 -3.295 RESID 98 (T): HA 4.638 4.638 4.962 -0.324 RESID 98 (T): C 174.673 174.673 174.817 -0.144 RESID 98 (T): CA 62.118 62.118 60.644 1.474 RESID 98 (T): CB 70.283 70.283 70.721 -0.438 RESID 99 (Q): N 116.025 116.025 123.135 -7.110 RESID 99 (Q): HA 4.285 4.285 4.642 -0.357 RESID 99 (Q): C 175.903 175.903 175.821 0.082 RESID 99 (Q): CA 55.308 55.308 54.423 0.885 RESID 99 (Q): CB 28.375 28.375 30.330 -1.955 RESID 100 (S): N 115.526 115.526 116.252 -0.726 RESID 100 (S): HA 4.198 4.198 4.705 -0.507 RESID 100 (S): C 174.014 174.014 173.508 0.506 RESID 100 (S): CA 58.264 58.264 57.829 0.435 RESID 100 (S): CB 63.736 63.736 62.477 1.260 RESID 101 (F): N 121.309 121.309 128.420 -7.111 RESID 101 (F): HA 4.681 4.681 4.447 0.234 RESID 101 (F): C 175.259 175.259 173.480 1.779 RESID 101 (F): CA 56.171 56.171 57.971 -1.800 RESID 101 (F): CB 40.649 40.649 38.890 1.759 RESID 102 (A): N 123.242 123.242 129.434 -6.192 RESID 102 (A): HA 4.118 4.118 4.246 -0.128 RESID 102 (A): C 178.263 178.263 176.216 2.047 RESID 102 (A): CA 52.884 52.884 52.515 0.369 RESID 102 (A): CB 17.814 17.814 18.654 -0.840 RESID 103 (V): N 119.609 119.609 113.343 6.266 RESID 103 (V): HA 3.634 3.634 3.636 -0.002 RESID 103 (V): C 176.103 176.103 175.294 0.809 RESID 103 (V): CA 62.671 62.671 64.825 -2.154 RESID 103 (V): CB 30.424 30.424 29.923 0.501 RESID 104 (G): N 110.018 110.018 107.026 2.992 RESID 104 (G): C 174.127 174.127 174.847 -0.720 RESID 104 (G): CA 44.724 44.724 44.820 -0.096 RESID 105 (S): N 115.066 115.066 116.322 -1.256 RESID 105 (S): HA 4.143 4.143 4.263 -0.120 RESID 105 (S): C 174.142 174.142 175.234 -1.092 RESID 105 (S): CA 59.031 59.031 60.415 -1.384 RESID 105 (S): CB 62.920 62.920 63.687 -0.767 RESID 106 (I): N 121.510 121.510 121.620 -0.110 RESID 106 (I): HA 4.144 4.144 4.177 -0.033 RESID 106 (I): C 175.253 175.253 175.282 -0.029 RESID 106 (I): CA 60.849 60.849 60.712 0.137 RESID 106 (I): CB 38.332 38.332 39.652 -1.320 RESID 107 (S): N 122.966 122.966 120.444 2.522 RESID 107 (S): HA 4.490 4.490 4.755 -0.265 RESID 107 (S): CA 57.708 57.708 56.616 1.092 RESID 107 (S): CB 61.737 61.737 62.689 -0.952 RESID 108 (P): HA 4.453 4.453 4.598 -0.145 RESID 108 (P): C 170.083 170.083 176.291 -6.208 RESID 108 (P): CA 64.208 64.208 63.552 0.656 RESID 108 (P): CB 31.576 31.576 32.139 -0.563 RESID 109 (R): N 125.119 125.119 121.729 3.390 RESID 109 (R): HA 3.884 3.884 4.884 -1.000 RESID 109 (R): C 175.759 175.759 174.627 1.132 RESID 109 (R): CA 52.507 52.507 55.122 -2.615 RESID 109 (R): CB 35.416 35.416 34.113 1.303 RESID 110 (D): N 116.862 116.862 120.399 -3.537 RESID 110 (D): HA 5.446 5.446 5.058 0.388 RESID 110 (D): C 173.021 173.021 174.412 -1.391 RESID 110 (D): CA 50.665 50.665 53.450 -2.785 RESID 110 (D): CB 45.168 45.168 44.682 0.486 RESID 111 (F): N 113.819 113.819 125.834 -12.015 RESID 111 (F): HA 4.794 4.794 4.947 -0.153 RESID 111 (F): C 174.977 174.977 173.373 1.604 RESID 111 (F): CA 56.057 56.057 56.879 -0.822 RESID 111 (F): CB 43.518 43.518 42.260 1.258 RESID 112 (I): N 123.640 123.640 128.312 -4.672 RESID 112 (I): HA 4.963 4.963 4.813 0.150 RESID 112 (I): C 173.909 173.909 173.787 0.122 RESID 112 (I): CA 57.348 57.348 59.203 -1.855 RESID 112 (I): CB 37.257 37.257 38.629 -1.371 RESID 113 (D): N 122.567 122.567 125.616 -3.049 RESID 113 (D): HA 5.307 5.307 4.980 0.327 RESID 113 (D): C 173.411 173.411 174.764 -1.353 RESID 113 (D): CA 52.060 52.060 53.089 -1.029 RESID 113 (D): CB 44.810 44.810 43.675 1.135 RESID 114 (L): N 123.507 123.507 126.940 -3.433 RESID 114 (L): HA 4.450 4.450 4.884 -0.434 RESID 114 (L): C 174.315 174.315 175.160 -0.845 RESID 114 (L): CA 53.454 53.454 54.713 -1.259 RESID 114 (L): CB 44.149 44.149 43.274 0.875 RESID 115 (V): N 130.569 130.569 127.718 2.851 RESID 115 (V): HA 4.400 4.400 4.930 -0.530 RESID 115 (V): C 173.296 173.296 173.224 0.072 RESID 115 (V): CA 61.470 61.470 60.059 1.411 RESID 115 (V): CB 32.174 32.174 35.067 -2.893 RESID 116 (Y): N 126.918 126.918 130.914 -3.996 RESID 116 (Y): HA 6.164 6.164 5.344 0.820 RESID 116 (Y): C 173.673 173.673 174.282 -0.609 RESID 116 (Y): CA 53.935 53.935 55.701 -1.766 RESID 116 (Y): CB 43.076 43.076 40.670 2.406 RESID 117 (I): N 126.112 126.112 130.422 -4.310 RESID 117 (I): HA 5.021 5.021 4.746 0.275 RESID 117 (I): CA 57.189 57.189 60.733 -3.545 RESID 117 (I): CB 40.943 40.943 37.741 3.202 RESID 118 (K): HA 3.780 3.780 4.664 -0.884 RESID 118 (K): C 173.257 173.257 174.758 -1.501 RESID 118 (K): CA 54.140 54.140 54.836 -0.696 RESID 118 (K): CB 35.249 35.249 36.139 -0.890 RESID 119 (R): N 125.399 125.399 126.500 -1.101 RESID 119 (R): HA 4.804 4.804 5.156 -0.352 RESID 119 (R): C 175.845 175.845 175.476 0.369 RESID 119 (R): CA 54.840 54.840 54.521 0.319 RESID 119 (R): CB 29.686 29.686 30.820 -1.133 RESID 120 (Y): N 122.871 122.871 125.427 -2.556 RESID 120 (Y): HA 4.501 4.501 4.286 0.215 RESID 120 (Y): C 175.827 175.827 176.085 -0.258 RESID 120 (Y): CA 57.006 57.006 58.355 -1.349 RESID 120 (Y): CB 40.326 40.326 38.774 1.552 RESID 121 (E): N 119.532 119.532 127.622 -8.090 RESID 121 (E): HA 4.147 4.147 4.001 0.146 RESID 121 (E): C 176.649 176.649 177.238 -0.589 RESID 121 (E): CA 56.898 56.898 57.832 -0.934 RESID 121 (E): CB 29.281 29.281 27.890 1.391 RESID 122 (G): N 109.404 109.404 112.100 -2.696 RESID 122 (G): C 175.257 175.257 174.102 1.155 RESID 122 (G): CA 45.799 45.799 45.524 0.275 RESID 123 (N): N 112.914 112.914 117.213 -4.299 RESID 123 (N): HA 4.328 4.328 4.847 -0.519 RESID 123 (N): C 171.712 171.712 173.621 -1.909 RESID 123 (N): CA 54.040 54.040 53.498 0.541 RESID 123 (N): CB 36.694 36.694 40.856 -4.162 RESID 124 (M): N 114.896 114.896 117.427 -2.531 RESID 124 (M): HA 5.182 5.182 4.903 0.279 RESID 124 (M): C 173.877 173.877 173.922 -0.045 RESID 124 (M): CA 53.750 53.750 55.721 -1.971 RESID 124 (M): CB 34.239 34.239 37.322 -3.083 RESID 125 (N): N 124.535 124.535 122.879 1.656 RESID 125 (N): HA 5.566 5.566 5.401 0.165 RESID 125 (N): C 173.916 173.916 174.031 -0.115 RESID 125 (N): CA 51.420 51.420 52.665 -1.245 RESID 125 (N): CB 42.107 42.107 38.673 3.434 RESID 126 (I): N 120.766 120.766 122.198 -1.432 RESID 126 (I): HA 5.400 5.400 5.257 0.143 RESID 126 (I): C 175.992 175.992 174.036 1.956 RESID 126 (I): CA 60.229 60.229 59.127 1.103 RESID 126 (I): CB 40.568 40.568 41.347 -0.779 RESID 127 (I): N 131.913 131.913 125.219 6.694 RESID 127 (I): HA 5.050 5.050 5.498 -0.448 RESID 127 (I): C 174.799 174.799 175.006 -0.207 RESID 127 (I): CA 59.891 59.891 59.001 0.890 RESID 127 (I): CB 39.772 39.772 39.332 0.440 RESID 128 (S): N 122.400 122.400 124.183 -1.783 RESID 128 (S): HA 5.580 5.580 4.814 0.766 RESID 128 (S): C 172.763 172.763 174.249 -1.486 RESID 128 (S): CA 56.187 56.187 57.175 -0.988 RESID 128 (S): CB 66.656 66.656 63.418 3.238 RESID 129 (S): N 113.947 113.947 123.119 -9.172 RESID 129 (S): HA 5.704 5.704 5.605 0.099 RESID 129 (S): C 172.571 172.571 173.948 -1.377 RESID 129 (S): CA 55.889 55.889 57.286 -1.397 RESID 129 (S): CB 66.425 66.425 66.119 0.306 RESID 130 (K): N 117.050 117.050 122.567 -5.517 RESID 130 (K): HA 3.882 3.882 4.704 -0.822 RESID 130 (K): C 174.646 174.646 175.613 -0.967 RESID 130 (K): CA 55.295 55.295 55.133 0.162 RESID 130 (K): CB 35.341 35.341 35.293 0.048 RESID 131 (S): N 122.397 122.397 121.893 0.504 RESID 131 (S): HA 4.468 4.468 4.433 0.035 RESID 131 (S): C 172.284 172.284 174.061 -1.777 RESID 131 (S): CA 59.160 59.160 58.721 0.439 RESID 131 (S): CB 63.528 63.528 62.848 0.680 RESID 132 (V): N 110.802 110.802 126.317 -15.515 RESID 132 (V): HA 4.664 4.664 4.281 0.383 RESID 132 (V): C 174.298 174.298 174.696 -0.398 RESID 132 (V): CA 58.311 58.311 60.724 -2.413 RESID 132 (V): CB 36.268 36.268 34.359 1.909 RESID 133 (D): N 120.638 120.638 128.712 -8.074 RESID 133 (D): HA 4.669 4.669 4.912 -0.243 RESID 133 (D): C 175.097 175.097 175.687 -0.590 RESID 133 (D): CA 53.626 53.626 53.307 0.319 RESID 133 (D): CB 41.293 41.293 39.835 1.458 RESID 134 (F): N 124.955 124.955 121.201 3.754 RESID 134 (F): HA 5.197 5.197 5.128 0.069 RESID 134 (F): CA 53.945 53.945 54.063 -0.118 RESID 134 (F): CB 41.914 41.914 37.977 3.937 RESID 135 (P): HA 4.156 4.156 4.292 -0.136 RESID 135 (P): C 176.345 176.345 177.059 -0.714 RESID 135 (P): CA 64.849 64.849 63.698 1.151 RESID 135 (P): CB 31.656 31.656 31.996 -0.340 RESID 136 (E): N 114.527 114.527 117.229 -2.702 RESID 136 (E): HA 3.775 3.775 3.976 -0.201 RESID 136 (E): C 175.166 175.166 175.395 -0.229 RESID 136 (E): CA 57.898 57.898 56.798 1.100 RESID 136 (E): CB 29.097 29.097 29.316 -0.219 RESID 137 (Y): N 117.394 117.394 116.660 0.734 RESID 137 (Y): HA 4.508 4.508 4.499 0.009 RESID 137 (Y): CA 55.684 55.684 56.136 -0.452 RESID 137 (Y): CB 39.825 39.825 40.709 -0.884 RESID 139 (P): HA 4.302 4.302 4.598 -0.296 RESID 139 (P): C 175.921 175.921 176.270 -0.349 RESID 139 (P): CA 63.487 63.487 62.760 0.727 RESID 139 (P): CB 31.420 31.420 32.456 -1.036 RESID 140 (S): N 120.624 120.624 112.912 7.712 RESID 140 (S): HA 4.801 4.801 4.861 -0.060 RESID 140 (S): C 174.609 174.609 175.079 -0.470 RESID 140 (S): CA 56.170 56.170 57.505 -1.335 RESID 140 (S): CB 66.261 66.261 65.485 0.776 RESID 141 (S): N 114.421 114.421 116.723 -2.302 RESID 141 (S): HA 3.930 3.930 4.479 -0.549 RESID 141 (S): C 175.136 175.136 174.783 0.353 RESID 141 (S): CA 59.248 59.248 60.309 -1.061 RESID 141 (S): CB 62.890 62.890 63.259 -0.369 RESID 142 (N): N 117.111 117.111 117.887 -0.776 RESID 142 (N): HA 4.138 4.138 4.647 -0.509 RESID 142 (N): C 173.560 173.560 173.599 -0.039 RESID 142 (N): CA 54.284 54.284 53.188 1.095 RESID 142 (N): CB 38.419 38.419 39.086 -0.667 RESID 143 (Y): N 113.817 113.817 118.566 -4.749 RESID 143 (Y): HA 4.667 4.667 5.089 -0.422 RESID 143 (Y): C 175.094 175.094 174.490 0.604 RESID 143 (Y): CA 54.238 54.238 56.690 -2.452 RESID 143 (Y): CB 41.456 41.456 40.026 1.430 RESID 144 (I): N 123.405 123.405 123.829 -0.424 RESID 144 (I): HA 3.986 3.986 4.546 -0.560 RESID 144 (I): C 174.733 174.733 175.688 -0.955 RESID 144 (I): CA 60.407 60.407 59.263 1.144 RESID 144 (I): CB 38.228 38.228 39.874 -1.646 RESID 145 (R): N 129.790 129.790 131.275 -1.485 RESID 145 (R): HA 4.949 4.949 4.410 0.539 RESID 145 (R): C 176.201 176.201 176.600 -0.399 RESID 145 (R): CA 52.885 52.885 56.695 -3.810 RESID 145 (R): CB 26.459 26.459 29.405 -2.946 RESID 146 (G): N 117.026 117.026 114.672 2.354 RESID 146 (G): C 171.220 171.220 173.352 -2.132 RESID 146 (G): CA 43.501 43.501 45.267 -1.766 RESID 147 (Y): N 119.717 119.717 128.453 -8.736 RESID 147 (Y): HA 4.265 4.265 4.470 -0.205 RESID 147 (Y): C 172.951 172.951 174.883 -1.932 RESID 147 (Y): CA 58.658 58.658 56.425 2.232 RESID 147 (Y): CB 42.261 42.261 37.767 4.494 RESID 148 (N): N 126.464 126.464 128.069 -1.605 RESID 148 (N): HA 5.002 5.002 4.673 0.329 RESID 148 (N): C 175.217 175.217 173.982 1.235 RESID 148 (N): CA 52.824 52.824 52.703 0.121 RESID 148 (N): CB 37.764 37.764 37.734 0.030 RESID 149 (H): N 125.914 125.914 126.231 -0.317 RESID 149 (H): HA 4.493 4.493 4.252 0.241 RESID 149 (H): CA 57.073 57.073 55.757 1.316 RESID 149 (H): CB 28.008 28.008 31.049 -3.041 RESID 150 (P): HA 4.006 4.006 4.189 -0.183 RESID 150 (P): C 174.161 174.161 175.718 -1.557 RESID 150 (P): CA 65.224 65.224 64.008 1.216 RESID 150 (P): CB 29.640 29.640 30.005 -0.365 RESID 151 (C): N 118.319 118.319 115.216 3.103 RESID 151 (C): HA 4.915 4.915 4.861 0.054 RESID 151 (C): C 172.580 172.580 174.631 -2.051 RESID 151 (C): CA 55.904 55.904 55.554 0.350 RESID 151 (C): CB 30.326 30.326 31.151 -0.825 RESID 152 (G): N 104.204 104.204 108.957 -4.753 RESID 152 (G): C 171.543 171.543 172.648 -1.105 RESID 152 (G): CA 45.960 45.960 45.073 0.887 RESID 153 (F): N 117.126 117.126 120.740 -3.614 RESID 153 (F): HA 5.329 5.329 4.907 0.422 RESID 153 (F): C 174.018 174.018 173.354 0.664 RESID 153 (F): CA 55.592 55.592 58.033 -2.441 RESID 153 (F): CB 42.285 42.285 42.011 0.274 RESID 154 (V): N 123.983 123.983 120.783 3.200 RESID 154 (V): HA 4.663 4.663 4.742 -0.079 RESID 154 (V): C 175.657 175.657 174.003 1.654 RESID 154 (V): CA 61.516 61.516 59.801 1.715 RESID 154 (V): CB 32.126 32.126 34.239 -2.113 RESID 155 (C): N 125.801 125.801 127.921 -2.120 RESID 155 (C): HA 5.249 5.249 5.126 0.123 RESID 155 (C): C 173.181 173.181 174.260 -1.079 RESID 155 (C): CA 56.088 56.088 57.738 -1.650 RESID 155 (C): CB 29.671 29.671 28.856 0.815 RESID 156 (S): N 118.541 118.541 122.567 -4.026 RESID 156 (S): HA 5.217 5.217 5.201 0.016 RESID 156 (S): CA 56.150 56.150 55.906 0.244 RESID 156 (S): CB 63.146 63.146 63.824 -0.678 RESID 157 (P): HA 4.787 4.787 4.211 0.576 RESID 157 (P): C 177.207 177.207 176.458 0.749 RESID 157 (P): CA 62.404 62.404 63.542 -1.138 RESID 157 (P): CB 31.574 31.574 31.833 -0.259 RESID 158 (M): N 124.337 124.337 123.842 0.495 RESID 158 (M): HA 4.137 4.137 4.441 -0.304 RESID 158 (M): C 177.137 177.137 178.333 -1.196 RESID 158 (M): CA 55.442 55.442 54.382 1.060 RESID 158 (M): CB 31.358 31.358 32.526 -1.168 RESID 159 (E): N 127.758 127.758 119.993 7.765 RESID 159 (E): HA 3.770 3.770 4.160 -0.390 RESID 159 (E): C 178.075 178.075 177.185 0.890 RESID 159 (E): CA 59.796 59.796 58.850 0.946 RESID 159 (E): CB 28.778 28.778 29.384 -0.606 RESID 160 (E): N 114.635 114.635 117.108 -2.473 RESID 160 (E): HA 4.011 4.011 4.588 -0.577 RESID 160 (E): C 176.361 176.361 175.900 0.461 RESID 160 (E): CA 57.112 57.112 55.062 2.050 RESID 160 (E): CB 28.931 28.931 29.035 -0.104 RESID 161 (N): N 112.561 112.561 118.893 -6.332 RESID 161 (N): HA 4.666 4.666 4.416 0.250 RESID 161 (N): CA 50.668 50.668 58.080 -7.412 RESID 161 (N): CB 37.895 37.895 35.598 2.297 RESID 162 (P): HA 3.656 3.656 4.340 -0.684 RESID 162 (P): C 175.517 175.517 175.755 -0.238 RESID 162 (P): CA 63.654 63.654 64.436 -0.782 RESID 162 (P): CB 31.431 31.431 31.460 -0.029 RESID 163 (A): N 119.302 119.302 118.586 0.716 RESID 163 (A): HA 4.138 4.138 4.160 -0.022 RESID 163 (A): C 175.884 175.884 175.748 0.136 RESID 163 (A): CA 52.124 52.124 52.835 -0.711 RESID 163 (A): CB 18.183 18.183 20.508 -2.325 RESID 164 (Y): N 117.746 117.746 115.442 2.304 RESID 164 (Y): HA 4.903 4.903 4.665 0.238 RESID 164 (Y): C 175.333 175.333 173.788 1.545 RESID 164 (Y): CA 53.047 53.047 57.344 -4.297 RESID 164 (Y): CB 40.030 40.030 42.275 -2.245 RESID 165 (S): N 113.196 113.196 117.179 -3.983 RESID 165 (S): HA 5.198 5.198 4.907 0.291 RESID 165 (S): C 173.920 173.920 172.765 1.155 RESID 165 (S): CA 58.270 58.270 56.583 1.687 RESID 165 (S): CB 66.644 66.644 65.579 1.065 RESID 166 (K): N 124.211 124.211 127.493 -3.282 RESID 166 (K): HA 4.467 4.467 4.519 -0.052 RESID 166 (K): C 174.470 174.470 175.070 -0.600 RESID 166 (K): CA 55.851 55.851 54.436 1.415 RESID 166 (K): CB 32.848 32.848 32.362 0.485 RESID 167 (L): N 129.203 129.203 130.601 -1.398 RESID 167 (L): HA 5.217 5.217 4.417 0.800 RESID 167 (L): C 174.058 174.058 174.286 -0.228 RESID 167 (L): CA 52.767 52.767 54.326 -1.559 RESID 167 (L): CB 43.964 43.964 42.224 1.740 RESID 168 (V): N 125.520 125.520 126.895 -1.375 RESID 168 (V): HA 4.808 4.808 4.920 -0.112 RESID 168 (V): C 173.878 173.878 173.059 0.819 RESID 168 (V): CA 60.375 60.375 59.584 0.791 RESID 168 (V): CB 33.519 33.519 34.269 -0.750 RESID 169 (M): N 127.688 127.688 128.177 -0.489 RESID 169 (M): HA 5.230 5.230 4.877 0.353 RESID 169 (M): C 173.811 173.811 173.608 0.203 RESID 169 (M): CA 52.459 52.459 53.913 -1.454 RESID 169 (M): CB 36.031 36.031 36.938 -0.907 RESID 170 (F): N 122.586 122.586 123.550 -0.964 RESID 170 (F): HA 5.822 5.822 5.317 0.505 RESID 170 (F): C 175.993 175.993 175.568 0.425 RESID 170 (F): CA 56.405 56.405 56.741 -0.336 RESID 170 (F): CB 41.772 41.772 41.409 0.363 RESID 171 (V): N 123.507 123.507 123.686 -0.179 RESID 171 (V): HA 4.147 4.147 4.352 -0.205 RESID 171 (V): C 173.402 173.402 174.728 -1.326 RESID 171 (V): CA 61.800 61.800 61.584 0.216 RESID 171 (V): CB 35.886 35.886 33.720 2.166 RESID 172 (Q): N 134.714 134.714 128.402 6.312 RESID 172 (Q): HA 3.104 3.104 4.781 -1.677 RESID 172 (Q): C 173.141 173.141 175.234 -2.093 RESID 172 (Q): CA 54.422 54.422 54.239 0.184 RESID 172 (Q): CB 30.103 30.103 29.947 0.156 RESID 173 (T): N 120.184 120.184 116.848 3.336 RESID 173 (T): HA 3.609 3.609 4.358 -0.749 RESID 173 (T): C 171.989 171.989 174.671 -2.682 RESID 173 (T): CA 62.952 62.952 64.423 -1.471 RESID 173 (T): CB 71.553 71.553 69.468 2.086 RESID 174 (E): N 128.268 128.268 124.560 3.708 RESID 174 (E): HA 4.514 4.514 4.324 0.190 RESID 174 (E): C 175.466 175.466 176.604 -1.138 RESID 174 (E): CA 54.671 54.671 57.473 -2.802 RESID 174 (E): CB 30.415 30.415 30.242 0.173 RESID 175 (M): N 124.587 124.587 115.240 9.347 RESID 175 (M): HA 5.188 5.188 4.176 1.012 RESID 175 (M): C 176.764 176.764 174.827 1.937 RESID 175 (M): CA 56.076 56.076 55.678 0.398 RESID 175 (M): CB 31.805 31.805 30.633 1.172 RESID 176 (R): N 110.921 110.921 119.169 -8.248 RESID 176 (R): HA 3.997 3.997 4.208 -0.211 RESID 176 (R): C 176.168 176.168 177.015 -0.847 RESID 176 (R): CA 57.217 57.217 56.680 0.537 RESID 176 (R): CB 27.100 27.100 31.034 -3.934 RESID 177 (G): N 108.697 108.697 105.821 2.876 RESID 177 (G): CA 45.863 45.863 44.878 0.985 RESID 178 (K): HA 4.269 4.269 3.985 0.284 RESID 178 (K): C 175.891 175.891 176.163 -0.272 RESID 178 (K): CA 55.359 55.359 56.899 -1.540 RESID 178 (K): CB 31.405 31.405 30.614 0.791 RESID 179 (L): N 122.466 122.466 118.159 4.307 RESID 179 (L): HA 3.824 3.824 4.580 -0.756 RESID 179 (L): C 176.402 176.402 177.430 -1.028 RESID 179 (L): CA 54.452 54.452 53.704 0.748 RESID 179 (L): CB 42.189 42.189 41.725 0.464 RESID 180 (S): N 121.212 121.212 115.011 6.201 RESID 180 (S): HA 4.867 4.867 4.965 -0.098 RESID 180 (S): CA 55.597 55.597 56.134 -0.537 RESID 180 (S): CB 63.301 63.301 63.665 -0.364 RESID 182 (S): HA 4.118 4.118 4.590 -0.472 RESID 182 (S): C 176.696 176.696 175.631 1.065 RESID 182 (S): CA 60.481 60.481 60.055 0.426 RESID 182 (S): CB 62.955 62.955 62.614 0.341 RESID 183 (I): N 122.305 122.305 120.481 1.824 RESID 183 (I): HA 3.900 3.900 4.030 -0.130 RESID 183 (I): C 179.089 179.089 177.778 1.311 RESID 183 (I): CA 63.013 63.013 62.142 0.871 RESID 183 (I): CB 36.898 36.898 37.886 -0.988 RESID 184 (I): N 122.697 122.697 121.452 1.245 RESID 184 (I): HA 3.627 3.627 3.639 -0.012 RESID 184 (I): C 177.709 177.709 177.307 0.402 RESID 184 (I): CA 64.723 64.723 66.432 -1.709 RESID 184 (I): CB 37.561 37.561 37.774 -0.213 RESID 185 (E): N 118.506 118.506 116.749 1.757 RESID 185 (E): HA 3.890 3.890 4.153 -0.263 RESID 185 (E): C 178.186 178.186 177.205 0.981 RESID 185 (E): CA 58.762 58.762 58.669 0.093 RESID 185 (E): CB 29.171 29.171 29.190 -0.019 RESID 186 (K): N 114.808 114.808 118.197 -3.389 RESID 186 (K): HA 4.187 4.187 4.412 -0.225 RESID 186 (K): C 178.163 178.163 178.074 0.089 RESID 186 (K): CA 57.803 57.803 58.083 -0.280 RESID 186 (K): CB 32.701 32.701 33.195 -0.494 RESID 187 (T): N 111.954 111.954 116.232 -4.278 RESID 187 (T): HA 4.270 4.270 4.121 0.149 RESID 187 (T): C 175.235 175.235 176.238 -1.003 RESID 187 (T): CA 63.578 63.578 65.791 -2.213 RESID 187 (T): CB 70.026 70.026 68.883 1.143 RESID 188 (M): N 120.527 120.527 118.820 1.707 RESID 188 (M): HA 4.202 4.202 4.506 -0.304 RESID 188 (M): CA 58.468 58.468 59.290 -0.822 RESID 188 (M): CB 28.241 28.241 29.229 -0.988 RESID 189 (P): HA 4.652 4.652 4.237 0.415 RESID 189 (P): C 177.602 177.602 178.762 -1.160 RESID 189 (P): CA 66.804 66.804 65.506 1.298 RESID 189 (P): CB 30.449 30.449 30.869 -0.420 RESID 190 (S): N 110.900 110.900 113.270 -2.370 RESID 190 (S): HA 3.977 3.977 4.368 -0.391 RESID 190 (S): C 175.984 175.984 175.529 0.455 RESID 190 (S): CA 61.750 61.750 61.091 0.659 RESID 190 (S): CB 62.325 62.325 63.145 -0.820 RESID 191 (N): N 121.031 121.031 120.240 0.791 RESID 191 (N): HA 4.272 4.272 4.718 -0.446 RESID 191 (N): C 178.275 178.275 177.153 1.122 RESID 191 (N): CA 55.483 55.483 55.438 0.045 RESID 191 (N): CB 36.791 36.791 39.059 -2.268 RESID 192 (L): N 121.382 121.382 120.126 1.256 RESID 192 (L): HA 4.143 4.143 4.102 0.041 RESID 192 (L): C 178.225 178.225 178.952 -0.727 RESID 192 (L): CA 57.525 57.525 58.890 -1.365 RESID 192 (L): CB 39.718 39.718 42.271 -2.553 RESID 193 (V): N 118.953 118.953 115.714 3.239 RESID 193 (V): HA 3.461 3.461 3.654 -0.193 RESID 193 (V): C 177.582 177.582 177.701 -0.119 RESID 193 (V): CA 66.785 66.785 66.179 0.606 RESID 193 (V): CB 31.452 31.452 31.543 -0.091 RESID 194 (N): N 115.355 115.355 119.252 -3.897 RESID 194 (N): HA 4.319 4.319 4.361 -0.042 RESID 194 (N): C 176.538 176.538 176.985 -0.447 RESID 194 (N): CA 55.552 55.552 56.202 -0.650 RESID 194 (N): CB 37.290 37.290 37.851 -0.561 RESID 195 (F): N 120.561 120.561 120.081 0.480 RESID 195 (F): HA 4.430 4.430 4.336 0.094 RESID 195 (F): C 176.703 176.703 177.862 -1.159 RESID 195 (F): CA 61.565 61.565 61.739 -0.174 RESID 195 (F): CB 37.876 37.876 39.317 -1.441 RESID 196 (I): N 118.417 118.417 119.386 -0.969 RESID 196 (I): HA 3.456 3.456 3.814 -0.358 RESID 196 (I): C 178.123 178.123 177.201 0.922 RESID 196 (I): CA 62.749 62.749 64.365 -1.616 RESID 196 (I): CB 34.434 34.434 37.945 -3.511 RESID 197 (L): N 118.857 118.857 122.384 -3.527 RESID 197 (L): HA 3.774 3.774 3.877 -0.103 RESID 197 (L): C 179.890 179.890 178.896 0.994 RESID 197 (L): CA 57.945 57.945 58.299 -0.354 RESID 197 (L): CB 39.785 39.785 41.304 -1.519 RESID 198 (N): N 119.506 119.506 118.190 1.316 RESID 198 (N): HA 4.525 4.525 4.540 -0.015 RESID 198 (N): C 177.919 177.919 177.475 0.444 RESID 198 (N): CA 55.340 55.340 56.841 -1.501 RESID 198 (N): CB 37.134 37.134 37.541 -0.407 RESID 199 (A): N 126.144 126.144 123.014 3.130 RESID 199 (A): HA 2.786 2.786 2.974 -0.188 RESID 199 (A): C 178.158 178.158 178.826 -0.668 RESID 199 (A): CA 54.439 54.439 54.096 0.343 RESID 199 (A): CB 15.862 15.862 18.244 -2.382 RESID 200 (K): N 116.813 116.813 118.721 -1.908 RESID 200 (K): HA 3.363 3.363 3.814 -0.451 RESID 200 (K): C 178.280 178.280 178.990 -0.710 RESID 200 (K): CA 59.678 59.678 58.793 0.885 RESID 200 (K): CB 31.679 31.679 31.838 -0.159 RESID 201 (D): N 117.272 117.272 118.174 -0.902 RESID 201 (D): HA 4.304 4.304 4.476 -0.172 RESID 201 (D): C 179.052 179.052 178.424 0.628 RESID 201 (D): CA 56.524 56.524 56.977 -0.453 RESID 201 (D): CB 40.353 40.353 41.026 -0.673 RESID 202 (G): N 109.550 109.550 107.968 1.582 RESID 202 (G): C 176.028 176.028 175.780 0.248 RESID 202 (G): CA 46.636 46.636 46.316 0.320 RESID 203 (I): N 121.798 121.798 120.851 0.947 RESID 203 (I): HA 2.838 2.838 3.645 -0.807 RESID 203 (I): C 176.415 176.415 176.872 -0.457 RESID 203 (I): CA 62.922 62.922 62.679 0.242 RESID 203 (I): CB 36.512 36.512 37.962 -1.450 RESID 204 (K): N 121.333 121.333 118.110 3.223 RESID 204 (K): HA 3.814 3.814 4.069 -0.255 RESID 204 (K): C 177.319 177.319 178.670 -1.351 RESID 204 (K): CA 57.584 57.584 58.544 -0.959 RESID 204 (K): CB 31.693 31.693 32.451 -0.758 RESID 205 (A): N 119.976 119.976 123.705 -3.729 RESID 205 (A): HA 4.141 4.141 4.271 -0.131 RESID 205 (A): C 177.475 177.475 178.863 -1.388 RESID 205 (A): CA 52.217 52.217 54.869 -2.652 RESID 205 (A): CB 18.558 18.558 18.580 -0.022 RESID 206 (H): N 118.355 118.355 116.056 2.299 RESID 206 (H): HA 4.370 4.370 4.628 -0.258 RESID 206 (H): C 174.923 174.923 177.012 -2.089 RESID 206 (H): CA 56.585 56.585 58.908 -2.323 RESID 206 (H): CB 30.425 30.425 29.828 0.597 RESID 207 (R): N 123.431 123.431 119.572 3.859 RESID 207 (R): HA 4.171 4.171 4.541 -0.370 RESID 207 (R): C 175.670 175.670 176.661 -0.991 RESID 207 (R): CA 55.322 55.322 56.905 -1.583 RESID 207 (R): CB 30.351 30.351 32.025 -1.674 RESID 208 (T): N 117.776 117.776 117.239 0.537 RESID 208 (T): HA 4.409 4.409 4.736 -0.327 RESID 208 (T): CA 59.768 59.768 59.643 0.125 RESID 208 (T): CB 69.162 69.162 69.431 -0.269 RESID 209 (P): C 176.817 176.817 175.808 1.009 RESID 209 (P): CA 63.045 63.045 63.049 -0.004 RESID 209 (P): CB 31.640 31.640 29.978 1.662 RESID 210 (S): N 116.105 116.105 115.655 0.450 RESID 210 (S): HA 4.267 4.267 4.498 -0.231 RESID 210 (S): C 174.635 174.635 174.758 -0.123 RESID 210 (S): CA 58.149 58.149 58.540 -0.391 RESID 210 (S): CB 63.472 63.472 63.309 0.163 RESID 211 (R): N 122.951 122.951 121.169 1.782 RESID 211 (R): HA 4.482 4.482 4.440 0.042 RESID 211 (R): C 176.038 176.038 176.805 -0.767 RESID 211 (R): CA 55.650 55.650 55.462 0.188 RESID 211 (R): CB 30.351 30.351 28.424 1.927 RESID 212 (R): N 121.966 121.966 120.681 1.285 RESID 212 (R): HA 4.139 4.139 4.294 -0.155 RESID 212 (R): C 176.569 176.569 177.821 -1.252 RESID 212 (R): CA 56.022 56.022 58.335 -2.313 RESID 212 (R): CB 30.309 30.309 30.225 0.084 RESID 213 (G): N 109.756 109.756 108.784 0.972 RESID 213 (G): C 173.529 173.529 173.748 -0.219 RESID 213 (G): CA 44.745 44.745 43.996 0.749 RESID 214 (F): N 119.740 119.740 119.925 -0.185 RESID 214 (F): HA 4.433 4.433 4.543 -0.110 RESID 214 (F): CA 57.261 57.261 56.622 0.639 RESID 214 (F): CB 39.163 39.163 39.368 -0.205 RESID 216 (H): C 173.710 173.710 175.849 -2.139 RESID 216 (H): CA 55.699 55.699 56.155 -0.456 RESID 216 (H): CB 30.267 30.267 30.496 -0.229 RESID 217 (N): N 125.295 125.295 126.286 -0.991 RESID 217 (N): HA 4.392 4.392 4.649 -0.257 RESID 217 (N): C 176.190 176.190 174.824 1.366 RESID 217 (N): CA 54.567 54.567 52.481 2.086 RESID 217 (N): CB 40.400 40.400 36.825 3.575 RESID 218 (S): N 115.420 115.420 116.724 -1.304 RESID 218 (S): HA 4.155 4.155 4.364 -0.209 RESID 218 (S): CA 58.189 58.189 59.866 -1.677 RESID 218 (S): CB 63.538 63.538 63.859 -0.321 N HA C CA CB H RESID 3 (F): 2.367 0.055 -0.438 -0.940 -0.070 ----- RESID 4 (K): -1.474 -0.427 -0.009 -0.183 -1.762 ----- RESID 5 (A): -0.527 -0.459 0.507 -0.611 -0.707 ----- RESID 6 (I): 2.082 -0.172 1.384 0.378 0.555 ----- RESID 7 (A): 1.688 -0.269 0.141 -0.656 -2.632 ----- RESID 8 (Q): -2.383 0.829 0.817 0.036 -0.515 ----- RESID 9 (Q): 3.008 -0.230 0.823 0.950 -1.136 ----- RESID 10 (T): 0.967 -0.265 -0.318 0.610 -1.474 ----- RESID 11 (A): 0.551 0.092 1.489 -0.367 -0.328 ----- RESID 12 (Q): 1.955 -0.140 1.570 0.376 -0.408 ----- RESID 13 (E): 1.654 -0.280 0.043 0.738 -0.909 ----- RESID 14 (V): -0.250 -0.059 -0.650 1.930 -0.627 ----- RESID 15 (L): -0.107 -0.390 1.547 0.589 -0.721 ----- RESID 16 (G): 0.386 ----- 1.789 -0.082 ----- ----- RESID 17 (Y): 5.465 -0.065 2.736 0.108 -3.484 ----- RESID 18 (N): -1.588 -0.573 -0.479 0.746 0.188 ----- RESID 19 (R): -2.928 -0.175 -0.462 -1.204 -0.471 ----- RESID 20 (D): -1.127 -0.019 2.616 -0.507 -2.978 ----- RESID 21 (T): 0.469 0.699 1.917 0.797 -0.623 ----- RESID 22 (S): -1.114 0.614 0.072 -0.383 0.559 ----- RESID 23 (G): 2.333 ----- 0.861 0.123 ----- ----- RESID 24 (W): 3.446 -0.792 1.471 2.215 -0.865 ----- RESID 25 (K): 6.059 0.035 1.488 -1.721 -1.703 ----- RESID 26 (V): -1.759 -0.187 1.345 1.647 -0.894 ----- RESID 27 (V): -4.491 0.223 1.160 -0.700 0.231 ----- RESID 28 (K): 0.755 -0.166 -0.646 0.856 1.347 ----- RESID 29 (T): 3.109 0.627 1.220 -0.914 0.238 ----- RESID 30 (S): 0.721 -0.311 -0.104 -0.138 0.007 ----- RESID 31 (K): 4.613 -0.012 ----- -0.180 -3.725 ----- RESID 32 (K): ----- -0.686 1.094 0.562 -5.663 ----- RESID 33 (I): 9.817 -0.658 1.361 1.054 -2.450 ----- RESID 34 (T): 2.145 0.329 0.371 -0.585 0.135 ----- RESID 35 (V): -1.516 0.236 0.360 0.224 1.033 ----- RESID 36 (S): -1.292 0.954 -0.958 -0.186 2.366 ----- RESID 37 (S): -5.284 0.308 -0.648 0.820 3.540 ----- RESID 38 (K): -3.671 -0.438 -1.248 0.183 -1.297 ----- RESID 39 (A): -4.894 -0.166 0.962 0.044 -1.206 ----- RESID 40 (S): -4.298 -0.575 0.617 0.213 -1.281 ----- RESID 41 (R): 1.651 0.077 -0.646 -0.987 -0.296 ----- RESID 42 (K): -1.809 0.121 -2.260 -4.052 -0.310 ----- RESID 43 (F): -0.357 0.089 -1.856 -4.570 -1.624 ----- RESID 44 (H): -4.235 -0.078 -0.514 -2.148 -3.057 ----- RESID 45 (G): 1.749 ----- -1.117 -1.461 ----- ----- RESID 46 (N): -2.424 -0.004 -1.349 0.236 -1.389 ----- RESID 47 (L): -1.643 -0.398 -0.417 -0.263 -1.366 ----- RESID 48 (Y): -1.573 0.192 0.045 0.912 1.515 ----- RESID 49 (R): -4.008 -0.259 0.440 -0.518 1.250 ----- RESID 50 (V): 3.091 0.295 -0.555 -0.599 -1.157 ----- RESID 51 (E): -3.900 0.203 0.078 -0.801 0.590 ----- RESID 52 (G): -4.234 ----- -2.280 -0.066 ----- ----- RESID 53 (I): -4.784 0.357 0.955 -3.181 -0.305 ----- RESID 54 (I): -0.903 0.082 ----- -3.048 0.591 ----- RESID 55 (P): ----- ----- -1.813 -0.864 -2.878 ----- RESID 56 (E): 3.931 0.092 -0.888 0.150 1.047 ----- RESID 57 (S): 3.915 -0.633 ----- 0.100 -0.652 ----- RESID 58 (P): ----- ----- 2.130 0.235 -1.053 ----- RESID 59 (A): -0.237 0.326 -0.292 0.425 -0.367 ----- RESID 60 (K): -0.545 -0.380 0.377 0.196 -0.378 ----- RESID 61 (L): 0.727 0.116 -1.168 -1.409 -0.728 ----- RESID 62 (S): 0.639 -0.314 -1.022 0.947 1.240 ----- RESID 63 (D): -0.038 -0.052 0.084 1.383 -0.402 ----- RESID 64 (F): 1.166 0.593 -0.358 1.153 0.791 ----- RESID 65 (L): -1.372 0.010 -0.359 0.652 0.942 ----- RESID 66 (Y): -0.650 0.294 0.152 -1.234 2.877 ----- RESID 67 (Q): 4.148 -0.208 2.345 -0.574 -2.224 ----- RESID 68 (T): -2.725 -0.067 4.867 -0.203 0.646 ----- RESID 69 (G): 2.118 ----- 1.341 2.120 ----- ----- RESID 70 (D): 2.720 0.359 0.754 -1.109 1.289 ----- RESID 71 (R): 2.490 1.443 0.820 -0.133 1.279 ----- RESID 72 (I): -2.575 -0.241 0.217 0.157 -0.669 ----- RESID 73 (T): -1.261 -0.604 -0.996 -0.910 -1.496 ----- RESID 74 (W): -3.359 -0.359 0.931 -1.885 0.669 ----- RESID 75 (D): 1.552 -0.318 -1.230 -1.815 -5.918 ----- RESID 76 (K): 4.279 -0.289 0.359 -0.673 -2.728 ----- RESID 77 (S): -0.965 -0.381 0.184 2.028 -1.462 ----- RESID 78 (L): -1.201 -0.159 -0.719 -1.029 0.514 ----- RESID 79 (Q): -0.496 -0.005 0.208 0.621 -0.880 ----- RESID 80 (V): -1.278 -0.185 -0.676 -0.099 3.570 ----- RESID 81 (Y): 2.638 -0.368 -2.646 2.640 -1.545 ----- RESID 82 (N): 2.050 0.195 0.060 -2.823 -1.077 ----- RESID 83 (M): -0.597 0.385 -0.672 -1.054 -1.062 ----- RESID 84 (V): -3.659 0.195 -0.825 -1.825 -0.403 ----- RESID 85 (H): -1.452 -0.257 -1.250 1.812 1.504 ----- RESID 86 (R): 3.230 -0.012 -1.514 0.441 -0.787 ----- RESID 87 (I): 7.396 -0.268 -0.824 1.462 0.572 ----- RESID 88 (D): -2.444 -0.135 ----- 0.488 -2.919 ----- RESID 89 (S): ----- -0.218 1.058 1.363 0.058 ----- RESID 90 (D): 4.810 0.072 0.479 1.197 1.790 ----- RESID 91 (T): -2.124 0.827 1.873 -0.490 -1.742 ----- RESID 92 (F): -0.708 0.013 -3.407 0.036 -2.867 ----- RESID 93 (I): 0.326 -0.078 -0.260 -2.217 -3.812 ----- RESID 94 (C): 3.968 0.200 -1.655 -2.380 1.280 ----- RESID 95 (H): 0.980 -0.095 -0.856 -2.044 3.176 ----- RESID 96 (T): 0.076 -0.269 0.501 -0.265 -0.116 ----- RESID 97 (I): -5.406 0.332 1.763 0.282 3.192 ----- RESID 98 (T): -3.295 -0.324 -0.144 1.474 -0.438 ----- RESID 99 (Q): -7.110 -0.357 0.082 0.885 -1.955 ----- RESID 100 (S): -0.726 -0.507 0.506 0.435 1.260 ----- RESID 101 (F): -7.111 0.234 1.779 -1.800 1.759 ----- RESID 102 (A): -6.192 -0.128 2.047 0.369 -0.840 ----- RESID 103 (V): 6.266 -0.002 0.809 -2.154 0.501 ----- RESID 104 (G): 2.992 ----- -0.720 -0.096 ----- ----- RESID 105 (S): -1.256 -0.120 -1.092 -1.384 -0.767 ----- RESID 106 (I): -0.110 -0.033 -0.029 0.137 -1.320 ----- RESID 107 (S): 2.522 -0.265 ----- 1.092 -0.952 ----- RESID 108 (P): ----- -0.145 -6.208 0.656 -0.563 ----- RESID 109 (R): 3.390 -1.000 1.132 -2.615 1.303 ----- RESID 110 (D): -3.537 0.388 -1.391 -2.785 0.486 ----- RESID 111 (F): -12.015 -0.153 1.604 -0.822 1.258 ----- RESID 112 (I): -4.672 0.150 0.122 -1.855 -1.371 ----- RESID 113 (D): -3.049 0.327 -1.353 -1.029 1.135 ----- RESID 114 (L): -3.433 -0.434 -0.845 -1.259 0.875 ----- RESID 115 (V): 2.851 -0.530 0.072 1.411 -2.893 ----- RESID 116 (Y): -3.996 0.820 -0.609 -1.766 2.406 ----- RESID 117 (I): -4.310 0.275 ----- -3.545 3.202 ----- RESID 118 (K): ----- -0.884 -1.501 -0.696 -0.890 ----- RESID 119 (R): -1.101 -0.352 0.369 0.319 -1.133 ----- RESID 120 (Y): -2.556 0.215 -0.258 -1.349 1.552 ----- RESID 121 (E): -8.090 0.146 -0.589 -0.934 1.391 ----- RESID 122 (G): -2.696 ----- 1.155 0.275 ----- ----- RESID 123 (N): -4.299 -0.519 -1.909 0.541 -4.162 ----- RESID 124 (M): -2.531 0.279 -0.045 -1.971 -3.083 ----- RESID 125 (N): 1.656 0.165 -0.115 -1.245 3.434 ----- RESID 126 (I): -1.432 0.143 1.956 1.103 -0.779 ----- RESID 127 (I): 6.694 -0.448 -0.207 0.890 0.440 ----- RESID 128 (S): -1.783 0.766 -1.486 -0.988 3.238 ----- RESID 129 (S): -9.172 0.099 -1.377 -1.397 0.306 ----- RESID 130 (K): -5.517 -0.822 -0.967 0.162 0.048 ----- RESID 131 (S): 0.504 0.035 -1.777 0.439 0.680 ----- RESID 132 (V): -15.515 0.383 -0.398 -2.413 1.909 ----- RESID 133 (D): -8.074 -0.243 -0.590 0.319 1.458 ----- RESID 134 (F): 3.754 0.069 ----- -0.118 3.937 ----- RESID 135 (P): ----- -0.136 -0.714 1.151 -0.340 ----- RESID 136 (E): -2.702 -0.201 -0.229 1.100 -0.219 ----- RESID 137 (Y): 0.734 0.009 ----- -0.452 -0.884 ----- RESID 139 (P): ----- -0.296 -0.349 0.727 -1.036 ----- RESID 140 (S): 7.712 -0.060 -0.470 -1.335 0.776 ----- RESID 141 (S): -2.302 -0.549 0.353 -1.061 -0.369 ----- RESID 142 (N): -0.776 -0.509 -0.039 1.095 -0.667 ----- RESID 143 (Y): -4.749 -0.422 0.604 -2.452 1.430 ----- RESID 144 (I): -0.424 -0.560 -0.955 1.144 -1.646 ----- RESID 145 (R): -1.485 0.539 -0.399 -3.810 -2.946 ----- RESID 146 (G): 2.354 ----- -2.132 -1.766 ----- ----- RESID 147 (Y): -8.736 -0.205 -1.932 2.232 4.494 ----- RESID 148 (N): -1.605 0.329 1.235 0.121 0.030 ----- RESID 149 (H): -0.317 0.241 ----- 1.316 -3.041 ----- RESID 150 (P): ----- -0.183 -1.557 1.216 -0.365 ----- RESID 151 (C): 3.103 0.054 -2.051 0.350 -0.825 ----- RESID 152 (G): -4.753 ----- -1.105 0.887 ----- ----- RESID 153 (F): -3.614 0.422 0.664 -2.441 0.274 ----- RESID 154 (V): 3.200 -0.079 1.654 1.715 -2.113 ----- RESID 155 (C): -2.120 0.123 -1.079 -1.650 0.815 ----- RESID 156 (S): -4.026 0.016 ----- 0.244 -0.678 ----- RESID 157 (P): ----- 0.576 0.749 -1.138 -0.259 ----- RESID 158 (M): 0.495 -0.304 -1.196 1.060 -1.168 ----- RESID 159 (E): 7.765 -0.390 0.890 0.946 -0.606 ----- RESID 160 (E): -2.473 -0.577 0.461 2.050 -0.104 ----- RESID 161 (N): -6.332 0.250 ----- -7.412 2.297 ----- RESID 162 (P): ----- -0.684 -0.238 -0.782 -0.029 ----- RESID 163 (A): 0.716 -0.022 0.136 -0.711 -2.325 ----- RESID 164 (Y): 2.304 0.238 1.545 -4.297 -2.245 ----- RESID 165 (S): -3.983 0.291 1.155 1.687 1.065 ----- RESID 166 (K): -3.282 -0.052 -0.600 1.415 0.485 ----- RESID 167 (L): -1.398 0.800 -0.228 -1.559 1.740 ----- RESID 168 (V): -1.375 -0.112 0.819 0.791 -0.750 ----- RESID 169 (M): -0.489 0.353 0.203 -1.454 -0.907 ----- RESID 170 (F): -0.964 0.505 0.425 -0.336 0.363 ----- RESID 171 (V): -0.179 -0.205 -1.326 0.216 2.166 ----- RESID 172 (Q): 6.312 -1.677 -2.093 0.184 0.156 ----- RESID 173 (T): 3.336 -0.749 -2.682 -1.471 2.086 ----- RESID 174 (E): 3.708 0.190 -1.138 -2.802 0.173 ----- RESID 175 (M): 9.347 1.012 1.937 0.398 1.172 ----- RESID 176 (R): -8.248 -0.211 -0.847 0.537 -3.934 ----- RESID 177 (G): 2.876 ----- ----- 0.985 ----- ----- RESID 178 (K): ----- 0.284 -0.272 -1.540 0.791 ----- RESID 179 (L): 4.307 -0.756 -1.028 0.748 0.464 ----- RESID 180 (S): 6.201 -0.098 ----- -0.537 -0.364 ----- RESID 182 (S): ----- -0.472 1.065 0.426 0.341 ----- RESID 183 (I): 1.824 -0.130 1.311 0.871 -0.988 ----- RESID 184 (I): 1.245 -0.012 0.402 -1.709 -0.213 ----- RESID 185 (E): 1.757 -0.263 0.981 0.093 -0.019 ----- RESID 186 (K): -3.389 -0.225 0.089 -0.280 -0.494 ----- RESID 187 (T): -4.278 0.149 -1.003 -2.213 1.143 ----- RESID 188 (M): 1.707 -0.304 ----- -0.822 -0.988 ----- RESID 189 (P): ----- 0.415 -1.160 1.298 -0.420 ----- RESID 190 (S): -2.370 -0.391 0.455 0.659 -0.820 ----- RESID 191 (N): 0.791 -0.446 1.122 0.045 -2.268 ----- RESID 192 (L): 1.256 0.041 -0.727 -1.365 -2.553 ----- RESID 193 (V): 3.239 -0.193 -0.119 0.606 -0.091 ----- RESID 194 (N): -3.897 -0.042 -0.447 -0.650 -0.561 ----- RESID 195 (F): 0.480 0.094 -1.159 -0.174 -1.441 ----- RESID 196 (I): -0.969 -0.358 0.922 -1.616 -3.511 ----- RESID 197 (L): -3.527 -0.103 0.994 -0.354 -1.519 ----- RESID 198 (N): 1.316 -0.015 0.444 -1.501 -0.407 ----- RESID 199 (A): 3.130 -0.188 -0.668 0.343 -2.382 ----- RESID 200 (K): -1.908 -0.451 -0.710 0.885 -0.159 ----- RESID 201 (D): -0.902 -0.172 0.628 -0.453 -0.673 ----- RESID 202 (G): 1.582 ----- 0.248 0.320 ----- ----- RESID 203 (I): 0.947 -0.807 -0.457 0.242 -1.450 ----- RESID 204 (K): 3.223 -0.255 -1.351 -0.959 -0.758 ----- RESID 205 (A): -3.729 -0.131 -1.388 -2.652 -0.022 ----- RESID 206 (H): 2.299 -0.258 -2.089 -2.323 0.597 ----- RESID 207 (R): 3.859 -0.370 -0.991 -1.583 -1.674 ----- RESID 208 (T): 0.537 -0.327 ----- 0.125 -0.269 ----- RESID 209 (P): ----- ----- 1.009 -0.004 1.662 ----- RESID 210 (S): 0.450 -0.231 -0.123 -0.391 0.163 ----- RESID 211 (R): 1.782 0.042 -0.767 0.188 1.927 ----- RESID 212 (R): 1.285 -0.155 -1.252 -2.313 0.084 ----- RESID 213 (G): 0.972 ----- -0.219 0.749 ----- ----- RESID 214 (F): -0.185 -0.110 ----- 0.639 -0.205 ----- RESID 216 (H): ----- ----- -2.139 -0.456 -0.229 ----- RESID 217 (N): -0.991 -0.257 1.366 2.086 3.575 ----- RESID 218 (S): -1.304 -0.209 ----- -1.677 -0.321 ----- DATA CS_STAT_INFO N RMS: 3.697 ppm Count: 198 Average Difference: 0.402 +/- 3.684 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 207 Average Difference: 0.070 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 197 Average Difference: 0.100 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.488 ppm Count: 214 Average Difference: 0.351 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 1.717 ppm Count: 202 Average Difference: 0.280 +/- 1.699 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 122.389 -0.056 RESID 2 (D): HA 4.146 4.146 4.716 -0.570 RESID 2 (D): C 176.296 176.296 177.253 -0.957 RESID 2 (D): CA 52.151 52.151 54.991 -2.840 RESID 2 (D): CB 39.756 39.756 41.113 -1.357 RESID 3 (F): N 120.769 120.769 121.464 -0.695 RESID 3 (F): HA 4.317 4.317 4.393 -0.076 RESID 3 (F): C 177.588 177.588 177.186 0.402 RESID 3 (F): CA 60.179 60.179 60.486 -0.307 RESID 3 (F): CB 38.549 38.549 38.942 -0.393 RESID 4 (K): N 118.096 118.096 119.782 -1.686 RESID 4 (K): HA 3.788 3.788 4.031 -0.243 RESID 4 (K): C 178.538 178.538 176.298 2.240 RESID 4 (K): CA 59.115 59.115 57.149 1.966 RESID 4 (K): CB 30.555 30.555 31.796 -1.241 RESID 5 (A): N 121.928 121.928 122.052 -0.124 RESID 5 (A): HA 4.018 4.018 4.242 -0.224 RESID 5 (A): C 180.822 180.822 179.247 1.575 RESID 5 (A): CA 54.422 54.422 54.481 -0.059 RESID 5 (A): CB 17.757 17.757 19.440 -1.683 RESID 6 (I): N 119.096 119.096 115.780 3.316 RESID 6 (I): HA 3.618 3.618 3.976 -0.358 RESID 6 (I): C 179.333 179.333 177.905 1.428 RESID 6 (I): CA 64.694 64.694 63.983 0.711 RESID 6 (I): CB 37.945 37.945 37.264 0.681 RESID 7 (A): N 125.217 125.217 123.115 2.102 RESID 7 (A): HA 3.703 3.703 4.047 -0.344 RESID 7 (A): C 179.191 179.191 179.507 -0.316 RESID 7 (A): CA 54.860 54.860 55.124 -0.264 RESID 7 (A): CB 15.957 15.957 18.706 -2.749 RESID 8 (Q): N 115.811 115.811 116.433 -0.622 RESID 8 (Q): HA 3.837 3.837 3.476 0.361 RESID 8 (Q): C 178.863 178.863 178.374 0.489 RESID 8 (Q): CA 58.629 58.629 58.845 -0.216 RESID 8 (Q): CB 27.625 27.625 28.225 -0.600 RESID 9 (Q): N 119.722 119.722 117.521 2.201 RESID 9 (Q): HA 3.991 3.991 4.225 -0.234 RESID 9 (Q): C 179.015 179.015 177.630 1.385 RESID 9 (Q): CA 58.499 58.499 57.793 0.706 RESID 9 (Q): CB 27.823 27.823 28.674 -0.851 RESID 10 (T): N 117.989 117.989 115.756 2.233 RESID 10 (T): HA 3.624 3.624 4.350 -0.726 RESID 10 (T): C 175.424 175.424 176.042 -0.618 RESID 10 (T): CA 66.689 66.689 65.894 0.795 RESID 10 (T): CB 67.309 67.309 69.114 -1.805 RESID 11 (A): N 124.197 124.197 124.314 -0.117 RESID 11 (A): HA 3.954 3.954 4.051 -0.097 RESID 11 (A): C 180.261 180.261 178.992 1.269 RESID 11 (A): CA 55.441 55.441 56.003 -0.562 RESID 11 (A): CB 17.787 17.787 18.484 -0.697 RESID 12 (Q): N 116.534 116.534 115.316 1.218 RESID 12 (Q): HA 3.894 3.894 4.230 -0.336 RESID 12 (Q): C 178.687 178.687 176.984 1.703 RESID 12 (Q): CA 58.094 58.094 57.462 0.632 RESID 12 (Q): CB 27.890 27.890 28.427 -0.537 RESID 13 (E): N 121.695 121.695 120.882 0.813 RESID 13 (E): HA 3.652 3.652 4.265 -0.613 RESID 13 (E): C 178.191 178.191 178.505 -0.314 RESID 13 (E): CA 58.995 58.995 58.595 0.400 RESID 13 (E): CB 28.219 28.219 30.265 -2.046 RESID 14 (V): N 119.210 119.210 121.305 -2.095 RESID 14 (V): HA 2.817 2.817 4.301 -1.484 RESID 14 (V): C 177.157 177.157 178.341 -1.184 RESID 14 (V): CA 65.978 65.978 65.571 0.407 RESID 14 (V): CB 30.934 30.934 32.208 -1.274 RESID 15 (L): N 121.125 121.125 121.550 -0.425 RESID 15 (L): HA 3.663 3.663 4.481 -0.818 RESID 15 (L): C 179.097 179.097 178.389 0.708 RESID 15 (L): CA 57.935 57.935 57.492 0.443 RESID 15 (L): CB 40.898 40.898 41.746 -0.848 RESID 16 (G): N 104.873 104.873 105.375 -0.502 RESID 16 (G): C 177.490 177.490 175.379 2.111 RESID 16 (G): CA 46.669 46.669 46.938 -0.269 RESID 17 (Y): N 122.752 122.752 118.824 3.928 RESID 17 (Y): HA 4.587 4.587 4.461 0.126 RESID 17 (Y): C 178.789 178.789 175.455 3.334 RESID 17 (Y): CA 56.815 56.815 59.247 -2.432 RESID 17 (Y): CB 34.182 34.182 39.086 -4.904 RESID 18 (N): N 115.698 115.698 117.023 -1.325 RESID 18 (N): HA 4.481 4.481 3.698 0.783 RESID 18 (N): C 175.851 175.851 176.864 -1.013 RESID 18 (N): CA 55.948 55.948 54.652 1.296 RESID 18 (N): CB 39.822 39.822 38.320 1.502 RESID 19 (R): N 114.982 114.982 117.417 -2.435 RESID 19 (R): HA 4.146 4.146 4.328 -0.182 RESID 19 (R): C 175.244 175.244 175.612 -0.368 RESID 19 (R): CA 55.981 55.981 56.946 -0.965 RESID 19 (R): CB 30.491 30.491 31.112 -0.621 RESID 20 (D): N 120.303 120.303 120.305 -0.002 RESID 20 (D): HA 4.684 4.684 4.718 -0.035 RESID 20 (D): C 176.870 176.870 174.365 2.505 RESID 20 (D): CA 52.969 52.969 52.883 0.086 RESID 20 (D): CB 39.905 39.905 40.716 -0.811 RESID 21 (T): N 116.502 116.502 114.028 2.474 RESID 21 (T): HA 4.667 4.667 4.102 0.565 RESID 21 (T): C 175.068 175.068 173.754 1.314 RESID 21 (T): CA 61.135 61.135 60.963 0.172 RESID 21 (T): CB 68.622 68.622 69.784 -1.162 RESID 22 (S): N 119.005 119.005 120.284 -1.279 RESID 22 (S): HA 4.865 4.865 4.109 0.756 RESID 22 (S): C 173.891 173.891 173.579 0.312 RESID 22 (S): CA 57.432 57.432 58.451 -1.019 RESID 22 (S): CB 65.304 65.304 63.369 1.935 RESID 23 (G): N 109.247 109.247 108.749 0.498 RESID 23 (G): C 174.150 174.150 173.409 0.741 RESID 23 (G): CA 45.737 45.737 45.591 0.146 RESID 24 (W): N 120.504 120.504 117.767 2.737 RESID 24 (W): HA 4.270 4.270 5.114 -0.844 RESID 24 (W): C 176.024 176.024 174.850 1.174 RESID 24 (W): CA 56.522 56.522 53.993 2.529 RESID 24 (W): CB 29.949 29.949 30.711 -0.762 RESID 25 (K): N 124.399 124.399 118.984 5.415 RESID 25 (K): HA 4.502 4.502 4.502 -0.000 RESID 25 (K): C 176.084 176.084 175.260 0.824 RESID 25 (K): CA 54.223 54.223 56.050 -1.827 RESID 25 (K): CB 33.853 33.853 35.444 -1.591 RESID 26 (V): N 126.821 126.821 125.385 1.436 RESID 26 (V): HA 3.973 3.973 4.202 -0.229 RESID 26 (V): C 176.604 176.604 175.380 1.224 RESID 26 (V): CA 64.412 64.412 63.371 1.041 RESID 26 (V): CB 31.115 31.115 30.865 0.250 RESID 27 (V): N 124.356 124.356 126.179 -1.823 RESID 27 (V): HA 4.462 4.462 4.199 0.263 RESID 27 (V): C 175.963 175.963 175.085 0.878 RESID 27 (V): CA 61.863 61.863 62.822 -0.959 RESID 27 (V): CB 33.011 33.011 33.228 -0.217 RESID 28 (K): N 120.454 120.454 120.452 0.002 RESID 28 (K): HA 4.407 4.407 4.623 -0.216 RESID 28 (K): C 173.212 173.212 173.863 -0.651 RESID 28 (K): CA 56.598 56.598 55.333 1.266 RESID 28 (K): CB 35.983 35.983 34.484 1.499 RESID 29 (T): N 120.504 120.504 118.620 1.884 RESID 29 (T): HA 5.244 5.244 4.845 0.399 RESID 29 (T): C 174.018 174.018 174.160 -0.142 RESID 29 (T): CA 59.868 59.868 60.563 -0.695 RESID 29 (T): CB 70.256 70.256 70.439 -0.183 RESID 30 (S): N 120.172 120.172 124.385 -4.213 RESID 30 (S): HA 4.659 4.659 4.484 0.175 RESID 30 (S): C 173.559 173.559 174.892 -1.333 RESID 30 (S): CA 57.151 57.151 60.697 -3.546 RESID 30 (S): CB 64.401 64.401 63.898 0.503 RESID 31 (K): N 124.389 124.389 118.771 5.618 RESID 31 (K): HA 4.402 4.402 4.394 0.008 RESID 31 (K): CA 57.077 57.077 57.221 -0.144 RESID 31 (K): CB 29.046 29.046 32.774 -3.728 RESID 32 (K): HA 3.746 3.746 4.349 -0.603 RESID 32 (K): C 175.741 175.741 174.515 1.226 RESID 32 (K): CA 57.253 57.253 57.267 -0.014 RESID 32 (K): CB 29.089 29.089 34.039 -4.950 RESID 33 (I): N 124.429 124.429 115.677 8.752 RESID 33 (I): HA 4.664 4.664 4.962 -0.298 RESID 33 (I): C 175.558 175.558 174.298 1.260 RESID 33 (I): CA 59.961 59.961 60.138 -0.177 RESID 33 (I): CB 38.530 38.530 39.801 -1.271 RESID 34 (T): N 120.542 120.542 119.775 0.767 RESID 34 (T): HA 4.946 4.946 4.699 0.247 RESID 34 (T): C 173.716 173.716 173.670 0.046 RESID 34 (T): CA 61.772 61.772 62.097 -0.325 RESID 34 (T): CB 70.808 70.808 70.341 0.467 RESID 35 (V): N 127.355 127.355 129.814 -2.459 RESID 35 (V): HA 4.914 4.914 5.214 -0.300 RESID 35 (V): C 174.900 174.900 174.971 -0.071 RESID 35 (V): CA 60.669 60.669 60.635 0.034 RESID 35 (V): CB 33.014 33.014 32.423 0.591 RESID 36 (S): N 123.669 123.669 123.693 -0.024 RESID 36 (S): HA 5.852 5.852 4.796 1.056 RESID 36 (S): C 172.609 172.609 174.057 -1.448 RESID 36 (S): CA 56.620 56.620 55.875 0.745 RESID 36 (S): CB 66.104 66.104 64.174 1.930 RESID 37 (S): N 115.683 115.683 121.802 -6.119 RESID 37 (S): HA 5.822 5.822 5.312 0.510 RESID 37 (S): C 173.183 173.183 174.010 -0.827 RESID 37 (S): CA 56.845 56.845 57.047 -0.202 RESID 37 (S): CB 67.888 67.888 64.123 3.765 RESID 38 (K): N 117.976 117.976 125.594 -7.618 RESID 38 (K): HA 4.290 4.290 4.581 -0.291 RESID 38 (K): C 173.875 173.875 174.301 -0.426 RESID 38 (K): CA 54.917 54.917 56.178 -1.261 RESID 38 (K): CB 34.697 34.697 34.923 -0.226 RESID 39 (A): N 122.788 122.788 118.184 4.604 RESID 39 (A): HA 4.139 4.139 4.478 -0.339 RESID 39 (A): C 178.207 178.207 175.566 2.641 RESID 39 (A): CA 52.492 52.492 51.550 0.942 RESID 39 (A): CB 17.512 17.512 20.103 -2.591 RESID 40 (S): N 115.317 115.317 119.950 -4.633 RESID 40 (S): HA 3.991 3.991 4.781 -0.790 RESID 40 (S): C 175.788 175.788 175.374 0.414 RESID 40 (S): CA 57.766 57.766 57.363 0.403 RESID 40 (S): CB 62.928 62.928 64.165 -1.236 RESID 41 (R): N 124.352 124.352 120.464 3.888 RESID 41 (R): HA 4.332 4.332 4.138 0.194 RESID 41 (R): C 176.820 176.820 177.207 -0.387 RESID 41 (R): CA 55.609 55.609 57.176 -1.567 RESID 41 (R): CB 29.732 29.732 30.103 -0.371 RESID 42 (K): N 117.484 117.484 114.983 2.501 RESID 42 (K): HA 4.138 4.138 4.095 0.043 RESID 42 (K): C 174.695 174.695 175.858 -1.163 RESID 42 (K): CA 54.752 54.752 57.716 -2.964 RESID 42 (K): CB 32.317 32.317 29.639 2.678 RESID 43 (F): N 115.567 115.567 119.149 -3.582 RESID 43 (F): HA 4.480 4.480 4.530 -0.050 RESID 43 (F): C 172.238 172.238 175.586 -3.348 RESID 43 (F): CA 54.147 54.147 59.572 -5.425 RESID 43 (F): CB 38.506 38.506 40.240 -1.734 RESID 44 (H): N 118.366 118.366 118.025 0.341 RESID 44 (H): HA 4.657 4.657 4.649 0.008 RESID 44 (H): C 173.209 173.209 173.536 -0.327 RESID 44 (H): CA 54.180 54.180 55.981 -1.801 RESID 44 (H): CB 27.387 27.387 30.406 -3.019 RESID 45 (G): N 113.131 113.131 110.510 2.621 RESID 45 (G): C 170.998 170.998 172.308 -1.310 RESID 45 (G): CA 44.204 44.204 45.264 -1.060 RESID 46 (N): N 117.871 117.871 120.012 -2.141 RESID 46 (N): HA 4.936 4.936 5.067 -0.131 RESID 46 (N): C 172.941 172.941 174.472 -1.531 RESID 46 (N): CA 52.825 52.825 52.099 0.726 RESID 46 (N): CB 40.700 40.700 40.920 -0.220 RESID 47 (L): N 122.499 122.499 123.348 -0.849 RESID 47 (L): HA 4.798 4.798 4.653 0.145 RESID 47 (L): C 174.649 174.649 175.793 -1.144 RESID 47 (L): CA 53.634 53.634 55.121 -1.487 RESID 47 (L): CB 42.959 42.959 43.032 -0.073 RESID 48 (Y): N 123.099 123.099 126.323 -3.224 RESID 48 (Y): HA 5.307 5.307 5.399 -0.092 RESID 48 (Y): C 174.407 174.407 174.472 -0.065 RESID 48 (Y): CA 57.407 57.407 56.748 0.659 RESID 48 (Y): CB 42.205 42.205 40.314 1.891 RESID 49 (R): N 121.786 121.786 125.194 -3.408 RESID 49 (R): HA 4.892 4.892 5.185 -0.293 RESID 49 (R): C 174.594 174.594 173.771 0.823 RESID 49 (R): CA 53.395 53.395 54.288 -0.893 RESID 49 (R): CB 33.130 33.130 34.346 -1.216 RESID 50 (V): N 129.112 129.112 123.157 5.955 RESID 50 (V): HA 5.176 5.176 5.224 -0.048 RESID 50 (V): C 173.153 173.153 173.644 -0.491 RESID 50 (V): CA 59.039 59.039 59.190 -0.151 RESID 50 (V): CB 33.643 33.643 35.768 -2.125 RESID 51 (E): N 125.509 125.509 128.368 -2.859 RESID 51 (E): HA 5.616 5.616 5.426 0.190 RESID 51 (E): C 174.947 174.947 174.441 0.506 RESID 51 (E): CA 53.530 53.530 55.007 -1.477 RESID 51 (E): CB 34.069 34.069 33.306 0.763 RESID 52 (G): N 108.717 108.717 112.827 -4.110 RESID 52 (G): C 170.020 170.020 172.563 -2.543 RESID 52 (G): CA 44.267 44.267 44.290 -0.023 RESID 53 (I): N 119.599 119.599 125.500 -5.901 RESID 53 (I): HA 4.916 4.916 4.655 0.261 RESID 53 (I): C 176.261 176.261 175.979 0.282 RESID 53 (I): CA 58.666 58.666 61.768 -3.102 RESID 53 (I): CB 38.514 38.514 38.669 -0.155 RESID 54 (I): N 126.831 126.831 129.413 -2.582 RESID 54 (I): HA 4.562 4.562 4.393 0.169 RESID 54 (I): CA 54.774 54.774 58.586 -3.812 RESID 54 (I): CB 39.352 39.352 38.361 0.991 RESID 55 (P): C 173.631 173.631 175.445 -1.814 RESID 55 (P): CA 62.024 62.024 62.863 -0.839 RESID 55 (P): CB 26.734 26.734 29.818 -3.084 RESID 56 (E): N 122.765 122.765 117.687 5.078 RESID 56 (E): HA 4.528 4.528 4.570 -0.042 RESID 56 (E): C 174.166 174.166 174.919 -0.753 RESID 56 (E): CA 53.885 53.885 53.246 0.638 RESID 56 (E): CB 33.707 33.707 32.471 1.236 RESID 57 (S): N 119.748 119.748 116.090 3.658 RESID 57 (S): HA 4.144 4.144 5.079 -0.935 RESID 57 (S): CA 56.583 56.583 54.764 1.819 RESID 57 (S): CB 62.633 62.633 64.174 -1.541 RESID 58 (P): C 179.614 179.614 177.268 2.346 RESID 58 (P): CA 65.360 65.360 64.839 0.521 RESID 58 (P): CB 30.461 30.461 31.686 -1.225 RESID 59 (A): N 120.864 120.864 121.532 -0.668 RESID 59 (A): HA 4.519 4.519 4.052 0.467 RESID 59 (A): C 179.421 179.421 179.568 -0.147 RESID 59 (A): CA 54.970 54.970 55.153 -0.183 RESID 59 (A): CB 18.206 18.206 18.340 -0.134 RESID 60 (K): N 119.663 119.663 118.947 0.716 RESID 60 (K): HA 3.876 3.876 4.095 -0.219 RESID 60 (K): C 179.075 179.075 178.805 0.270 RESID 60 (K): CA 58.527 58.527 57.725 0.802 RESID 60 (K): CB 31.790 31.790 31.764 0.026 RESID 61 (L): N 120.274 120.274 120.574 -0.300 RESID 61 (L): HA 4.395 4.395 4.476 -0.081 RESID 61 (L): C 177.429 177.429 178.487 -1.058 RESID 61 (L): CA 56.969 56.969 58.529 -1.560 RESID 61 (L): CB 41.168 41.168 41.767 -0.599 RESID 62 (S): N 112.635 112.635 112.117 0.518 RESID 62 (S): HA 3.967 3.967 4.033 -0.066 RESID 62 (S): C 175.145 175.145 174.947 0.198 RESID 62 (S): CA 61.731 61.731 60.365 1.366 RESID 62 (S): CB 63.288 63.288 62.834 0.454 RESID 63 (D): N 121.374 121.374 119.420 1.954 RESID 63 (D): HA 4.393 4.393 4.370 0.024 RESID 63 (D): C 177.564 177.564 177.838 -0.274 RESID 63 (D): CA 57.802 57.802 56.932 0.870 RESID 63 (D): CB 41.339 41.339 41.323 0.016 RESID 64 (F): N 119.423 119.423 117.346 2.077 RESID 64 (F): HA 3.864 3.864 5.263 -1.399 RESID 64 (F): C 176.624 176.624 177.290 -0.666 RESID 64 (F): CA 60.486 60.486 59.390 1.096 RESID 64 (F): CB 39.444 39.444 39.600 -0.156 RESID 65 (L): N 115.895 115.895 116.443 -0.548 RESID 65 (L): HA 3.881 3.881 3.970 -0.089 RESID 65 (L): C 177.118 177.118 177.453 -0.335 RESID 65 (L): CA 55.675 55.675 55.059 0.616 RESID 65 (L): CB 42.014 42.014 40.683 1.331 RESID 66 (Y): N 120.553 120.553 120.740 -0.187 RESID 66 (Y): HA 4.283 4.283 3.846 0.437 RESID 66 (Y): C 176.452 176.452 175.293 1.159 RESID 66 (Y): CA 59.331 59.331 61.711 -2.380 RESID 66 (Y): CB 40.722 40.722 39.012 1.710 RESID 67 (Q): N 115.881 115.881 115.231 0.650 RESID 67 (Q): HA 3.934 3.934 3.660 0.274 RESID 67 (Q): C 177.130 177.130 173.760 3.370 RESID 67 (Q): CA 55.503 55.503 55.082 0.421 RESID 67 (Q): CB 27.959 27.959 28.902 -0.944 RESID 68 (T): N 110.296 110.296 114.930 -4.634 RESID 68 (T): HA 4.292 4.292 3.864 0.428 RESID 68 (T): C 177.759 177.759 174.885 2.874 RESID 68 (T): CA 62.585 62.585 62.919 -0.334 RESID 68 (T): CB 68.860 68.860 68.162 0.698 RESID 69 (G): N 109.779 109.779 107.466 2.313 RESID 69 (G): C 174.517 174.517 174.006 0.511 RESID 69 (G): CA 47.352 47.352 45.268 2.084 RESID 70 (D): N 117.895 117.895 116.592 1.303 RESID 70 (D): HA 4.838 4.838 4.453 0.385 RESID 70 (D): C 176.997 176.997 176.110 0.887 RESID 70 (D): CA 53.570 53.570 54.487 -0.917 RESID 70 (D): CB 41.634 41.634 40.178 1.456 RESID 71 (R): N 122.868 122.868 120.296 2.572 RESID 71 (R): HA 4.875 4.875 3.029 1.846 RESID 71 (R): C 176.407 176.407 177.374 -0.967 RESID 71 (R): CA 57.751 57.751 59.197 -1.446 RESID 71 (R): CB 29.873 29.873 29.455 0.418 RESID 72 (I): N 108.545 108.545 110.742 -2.197 RESID 72 (I): HA 3.631 3.631 3.940 -0.309 RESID 72 (I): C 176.399 176.399 176.251 0.148 RESID 72 (I): CA 61.770 61.770 61.038 0.732 RESID 72 (I): CB 36.540 36.540 36.522 0.018 RESID 73 (T): N 114.002 114.002 114.604 -0.602 RESID 73 (T): HA 3.919 3.919 4.261 -0.342 RESID 73 (T): C 174.606 174.606 175.591 -0.985 RESID 73 (T): CA 64.444 64.444 64.919 -0.475 RESID 73 (T): CB 68.375 68.375 69.689 -1.314 RESID 74 (W): N 114.518 114.518 118.001 -3.483 RESID 74 (W): HA 4.808 4.808 5.442 -0.634 RESID 74 (W): C 175.546 175.546 175.460 0.086 RESID 74 (W): CA 54.686 54.686 55.926 -1.240 RESID 74 (W): CB 30.692 30.692 30.127 0.565 RESID 75 (D): N 123.005 123.005 122.583 0.422 RESID 75 (D): HA 4.153 4.153 4.780 -0.627 RESID 75 (D): C 175.117 175.117 176.536 -1.419 RESID 75 (D): CA 52.234 52.234 55.448 -3.214 RESID 75 (D): CB 37.218 37.218 42.109 -4.891 RESID 76 (K): N 120.168 120.168 119.815 0.353 RESID 76 (K): HA 4.135 4.135 4.472 -0.337 RESID 76 (K): C 176.794 176.794 176.567 0.227 RESID 76 (K): CA 55.499 55.499 56.739 -1.240 RESID 76 (K): CB 31.013 31.013 33.398 -2.385 RESID 77 (S): N 114.046 114.046 115.521 -1.475 RESID 77 (S): HA 4.265 4.265 4.594 -0.329 RESID 77 (S): C 173.582 173.582 173.014 0.568 RESID 77 (S): CA 59.743 59.743 58.985 0.758 RESID 77 (S): CB 63.740 63.740 64.403 -0.663 RESID 78 (L): N 119.968 119.968 120.498 -0.530 RESID 78 (L): HA 4.667 4.667 4.915 -0.248 RESID 78 (L): C 175.475 175.475 176.697 -1.222 RESID 78 (L): CA 53.478 53.478 54.360 -0.882 RESID 78 (L): CB 44.631 44.631 44.151 0.480 RESID 79 (Q): N 115.931 115.931 115.969 -0.038 RESID 79 (Q): HA 4.392 4.392 4.540 -0.148 RESID 79 (Q): C 175.220 175.220 174.511 0.709 RESID 79 (Q): CA 56.317 56.317 56.240 0.077 RESID 79 (Q): CB 31.409 31.409 32.371 -0.962 RESID 80 (V): N 118.138 118.138 118.169 -0.031 RESID 80 (V): HA 3.987 3.987 4.203 -0.216 RESID 80 (V): C 173.205 173.205 173.332 -0.127 RESID 80 (V): CA 61.277 61.277 61.397 -0.120 RESID 80 (V): CB 37.170 37.170 34.561 2.609 RESID 81 (Y): N 128.849 128.849 129.087 -0.238 RESID 81 (Y): HA 4.662 4.662 5.013 -0.351 RESID 81 (Y): C 172.310 172.310 173.813 -1.503 RESID 81 (Y): CA 58.316 58.316 55.717 2.599 RESID 81 (Y): CB 38.789 38.789 40.488 -1.699 RESID 82 (N): N 121.701 121.701 125.359 -3.658 RESID 82 (N): HA 5.040 5.040 5.130 -0.090 RESID 82 (N): C 173.823 173.823 173.704 0.119 RESID 82 (N): CA 50.592 50.592 52.550 -1.958 RESID 82 (N): CB 41.113 41.113 41.568 -0.455 RESID 83 (M): N 124.666 124.666 124.633 0.033 RESID 83 (M): HA 4.677 4.677 4.550 0.127 RESID 83 (M): C 175.280 175.280 176.226 -0.946 RESID 83 (M): CA 55.918 55.918 55.667 0.251 RESID 83 (M): CB 31.103 31.103 32.168 -1.065 RESID 84 (V): N 120.486 120.486 124.717 -4.231 RESID 84 (V): HA 4.378 4.378 4.128 0.250 RESID 84 (V): C 175.646 175.646 176.381 -0.735 RESID 84 (V): CA 61.463 61.463 64.138 -2.675 RESID 84 (V): CB 32.106 32.106 32.300 -0.195 RESID 85 (H): N 119.123 119.123 119.106 0.017 RESID 85 (H): HA 4.504 4.504 4.758 -0.254 RESID 85 (H): C 172.377 172.377 173.235 -0.858 RESID 85 (H): CA 56.983 56.983 55.036 1.947 RESID 85 (H): CB 32.759 32.759 32.383 0.376 RESID 86 (R): N 130.951 130.951 125.624 5.327 RESID 86 (R): HA 4.284 4.284 4.462 -0.178 RESID 86 (R): C 174.136 174.136 175.372 -1.236 RESID 86 (R): CA 55.936 55.936 55.340 0.596 RESID 86 (R): CB 29.547 29.547 31.921 -2.374 RESID 87 (I): N 128.363 128.363 122.128 6.235 RESID 87 (I): HA 3.873 3.873 4.240 -0.367 RESID 87 (I): C 175.677 175.677 176.238 -0.561 RESID 87 (I): CA 63.172 63.172 61.855 1.317 RESID 87 (I): CB 38.594 38.594 38.697 -0.103 RESID 88 (D): N 116.735 116.735 119.262 -2.527 RESID 88 (D): HA 4.514 4.514 4.719 -0.205 RESID 88 (D): CA 53.431 53.431 53.153 0.278 RESID 88 (D): CB 39.982 39.982 42.680 -2.698 RESID 89 (S): HA 4.165 4.165 4.257 -0.092 RESID 89 (S): C 174.905 174.905 174.369 0.536 RESID 89 (S): CA 61.560 61.560 61.020 0.540 RESID 89 (S): CB 63.238 63.238 63.568 -0.330 RESID 90 (D): N 121.157 121.157 117.115 4.042 RESID 90 (D): HA 4.893 4.893 4.666 0.227 RESID 90 (D): C 174.653 174.653 173.826 0.827 RESID 90 (D): CA 54.794 54.794 53.798 0.996 RESID 90 (D): CB 43.415 43.415 41.754 1.661 RESID 91 (T): N 114.317 114.317 115.772 -1.455 RESID 91 (T): HA 5.866 5.866 4.969 0.897 RESID 91 (T): C 174.424 174.424 172.623 1.801 RESID 91 (T): CA 61.596 61.596 61.636 -0.040 RESID 91 (T): CB 68.970 68.970 70.087 -1.117 RESID 92 (F): N 124.215 124.215 125.455 -1.240 RESID 92 (F): HA 4.934 4.934 4.909 0.025 RESID 92 (F): C 170.565 170.565 174.150 -3.585 RESID 92 (F): CA 56.119 56.119 55.938 0.181 RESID 92 (F): CB 41.015 41.015 43.359 -2.344 RESID 93 (I): N 118.597 118.597 118.364 0.233 RESID 93 (I): HA 4.807 4.807 4.349 0.458 RESID 93 (I): C 174.565 174.565 174.499 0.066 RESID 93 (I): CA 57.936 57.936 59.863 -1.927 RESID 93 (I): CB 36.938 36.938 40.880 -3.942 RESID 94 (C): N 130.103 130.103 127.619 2.484 RESID 94 (C): HA 5.034 5.034 4.794 0.240 RESID 94 (C): C 172.476 172.476 173.657 -1.181 RESID 94 (C): CA 55.248 55.248 57.526 -2.278 RESID 94 (C): CB 31.075 31.075 28.695 2.380 RESID 95 (H): N 128.284 128.284 130.337 -2.053 RESID 95 (H): HA 5.569 5.569 5.456 0.113 RESID 95 (H): C 173.386 173.386 173.753 -0.367 RESID 95 (H): CA 52.498 52.498 53.551 -1.053 RESID 95 (H): CB 34.160 34.160 30.836 3.324 RESID 96 (T): N 124.458 124.458 124.759 -0.301 RESID 96 (T): HA 4.827 4.827 4.444 0.383 RESID 96 (T): C 174.121 174.121 173.515 0.606 RESID 96 (T): CA 61.040 61.040 62.023 -0.983 RESID 96 (T): CB 70.662 70.662 69.328 1.334 RESID 97 (I): N 122.996 122.996 129.448 -6.452 RESID 97 (I): HA 4.515 4.515 4.348 0.167 RESID 97 (I): C 177.083 177.083 176.128 0.955 RESID 97 (I): CA 60.245 60.245 59.650 0.595 RESID 97 (I): CB 40.306 40.306 36.953 3.353 RESID 98 (T): N 120.193 120.193 124.241 -4.048 RESID 98 (T): HA 4.638 4.638 4.990 -0.352 RESID 98 (T): C 174.673 174.673 174.741 -0.068 RESID 98 (T): CA 62.118 62.118 60.468 1.650 RESID 98 (T): CB 70.283 70.283 70.328 -0.045 RESID 99 (Q): N 116.025 116.025 122.918 -6.893 RESID 99 (Q): HA 4.285 4.285 4.553 -0.268 RESID 99 (Q): C 175.903 175.903 176.261 -0.358 RESID 99 (Q): CA 55.308 55.308 54.217 1.091 RESID 99 (Q): CB 28.375 28.375 30.426 -2.051 RESID 100 (S): N 115.526 115.526 118.077 -2.551 RESID 100 (S): HA 4.198 4.198 4.504 -0.306 RESID 100 (S): C 174.014 174.014 173.745 0.269 RESID 100 (S): CA 58.264 58.264 57.896 0.368 RESID 100 (S): CB 63.736 63.736 61.780 1.956 RESID 101 (F): N 121.309 121.309 124.172 -2.863 RESID 101 (F): HA 4.681 4.681 4.307 0.374 RESID 101 (F): C 175.259 175.259 173.410 1.849 RESID 101 (F): CA 56.171 56.171 58.370 -2.199 RESID 101 (F): CB 40.649 40.649 38.450 2.199 RESID 102 (A): N 123.242 123.242 129.987 -6.745 RESID 102 (A): HA 4.118 4.118 4.175 -0.057 RESID 102 (A): C 178.263 178.263 175.550 2.713 RESID 102 (A): CA 52.884 52.884 52.599 0.285 RESID 102 (A): CB 17.814 17.814 20.989 -3.175 RESID 103 (V): N 119.609 119.609 115.705 3.904 RESID 103 (V): HA 3.634 3.634 3.871 -0.237 RESID 103 (V): C 176.103 176.103 175.291 0.812 RESID 103 (V): CA 62.671 62.671 62.924 -0.253 RESID 103 (V): CB 30.424 30.424 33.041 -2.617 RESID 104 (G): N 110.018 110.018 108.882 1.136 RESID 104 (G): C 174.127 174.127 174.490 -0.363 RESID 104 (G): CA 44.724 44.724 45.298 -0.574 RESID 105 (S): N 115.066 115.066 115.352 -0.286 RESID 105 (S): HA 4.143 4.143 4.552 -0.409 RESID 105 (S): C 174.142 174.142 173.801 0.341 RESID 105 (S): CA 59.031 59.031 58.200 0.831 RESID 105 (S): CB 62.920 62.920 64.032 -1.112 RESID 106 (I): N 121.510 121.510 120.714 0.796 RESID 106 (I): HA 4.144 4.144 4.295 -0.151 RESID 106 (I): C 175.253 175.253 175.058 0.195 RESID 106 (I): CA 60.849 60.849 60.259 0.590 RESID 106 (I): CB 38.332 38.332 40.885 -2.553 RESID 107 (S): N 122.966 122.966 120.481 2.485 RESID 107 (S): HA 4.490 4.490 4.805 -0.315 RESID 107 (S): CA 57.708 57.708 55.964 1.744 RESID 107 (S): CB 61.737 61.737 62.818 -1.081 RESID 108 (P): HA 4.453 4.453 4.423 0.030 RESID 108 (P): C 170.083 170.083 175.709 -5.626 RESID 108 (P): CA 64.208 64.208 63.650 0.558 RESID 108 (P): CB 31.576 31.576 31.863 -0.287 RESID 109 (R): N 125.119 125.119 124.118 1.001 RESID 109 (R): HA 3.884 3.884 4.490 -0.606 RESID 109 (R): C 175.759 175.759 174.241 1.518 RESID 109 (R): CA 52.507 52.507 54.754 -2.247 RESID 109 (R): CB 35.416 35.416 33.920 1.496 RESID 110 (D): N 116.862 116.862 121.192 -4.330 RESID 110 (D): HA 5.446 5.446 5.304 0.142 RESID 110 (D): C 173.021 173.021 174.798 -1.777 RESID 110 (D): CA 50.665 50.665 52.307 -1.642 RESID 110 (D): CB 45.168 45.168 43.554 1.614 RESID 111 (F): N 113.819 113.819 118.773 -4.954 RESID 111 (F): HA 4.794 4.794 4.799 -0.005 RESID 111 (F): C 174.977 174.977 174.569 0.408 RESID 111 (F): CA 56.057 56.057 55.983 0.075 RESID 111 (F): CB 43.518 43.518 42.177 1.341 RESID 112 (I): N 123.640 123.640 124.636 -0.996 RESID 112 (I): HA 4.963 4.963 5.199 -0.236 RESID 112 (I): C 173.909 173.909 174.424 -0.515 RESID 112 (I): CA 57.348 57.348 59.350 -2.002 RESID 112 (I): CB 37.257 37.257 37.865 -0.608 RESID 113 (D): N 122.567 122.567 125.142 -2.575 RESID 113 (D): HA 5.307 5.307 4.982 0.325 RESID 113 (D): C 173.411 173.411 175.164 -1.753 RESID 113 (D): CA 52.060 52.060 53.082 -1.022 RESID 113 (D): CB 44.810 44.810 43.924 0.886 RESID 114 (L): N 123.507 123.507 127.076 -3.569 RESID 114 (L): HA 4.450 4.450 4.357 0.093 RESID 114 (L): C 174.315 174.315 175.165 -0.850 RESID 114 (L): CA 53.454 53.454 55.124 -1.670 RESID 114 (L): CB 44.149 44.149 42.903 1.246 RESID 115 (V): N 130.569 130.569 127.504 3.065 RESID 115 (V): HA 4.400 4.400 4.940 -0.540 RESID 115 (V): C 173.296 173.296 173.430 -0.134 RESID 115 (V): CA 61.470 61.470 59.392 2.078 RESID 115 (V): CB 32.174 32.174 33.840 -1.666 RESID 116 (Y): N 126.918 126.918 130.405 -3.487 RESID 116 (Y): HA 6.164 6.164 5.241 0.923 RESID 116 (Y): C 173.673 173.673 173.712 -0.039 RESID 116 (Y): CA 53.935 53.935 55.725 -1.790 RESID 116 (Y): CB 43.076 43.076 41.506 1.570 RESID 117 (I): N 126.112 126.112 129.911 -3.799 RESID 117 (I): HA 5.021 5.021 4.766 0.255 RESID 117 (I): CA 57.189 57.189 60.240 -3.051 RESID 117 (I): CB 40.943 40.943 38.042 2.901 RESID 118 (K): HA 3.780 3.780 4.146 -0.366 RESID 118 (K): C 173.257 173.257 174.716 -1.459 RESID 118 (K): CA 54.140 54.140 54.552 -0.412 RESID 118 (K): CB 35.249 35.249 34.304 0.945 RESID 119 (R): N 125.399 125.399 127.682 -2.283 RESID 119 (R): HA 4.804 4.804 4.717 0.087 RESID 119 (R): C 175.845 175.845 175.168 0.677 RESID 119 (R): CA 54.840 54.840 54.523 0.317 RESID 119 (R): CB 29.686 29.686 30.492 -0.806 RESID 120 (Y): N 122.871 122.871 126.108 -3.237 RESID 120 (Y): HA 4.501 4.501 4.326 0.175 RESID 120 (Y): C 175.827 175.827 175.727 0.100 RESID 120 (Y): CA 57.006 57.006 57.630 -0.624 RESID 120 (Y): CB 40.326 40.326 38.514 1.812 RESID 121 (E): N 119.532 119.532 127.494 -7.962 RESID 121 (E): HA 4.147 4.147 4.006 0.141 RESID 121 (E): C 176.649 176.649 177.232 -0.583 RESID 121 (E): CA 56.898 56.898 57.681 -0.783 RESID 121 (E): CB 29.281 29.281 27.950 1.331 RESID 122 (G): N 109.404 109.404 112.196 -2.792 RESID 122 (G): C 175.257 175.257 173.587 1.670 RESID 122 (G): CA 45.799 45.799 45.579 0.220 RESID 123 (N): N 112.914 112.914 115.649 -2.735 RESID 123 (N): HA 4.328 4.328 4.831 -0.503 RESID 123 (N): C 171.712 171.712 173.606 -1.894 RESID 123 (N): CA 54.040 54.040 53.280 0.760 RESID 123 (N): CB 36.694 36.694 41.301 -4.607 RESID 124 (M): N 114.896 114.896 117.977 -3.081 RESID 124 (M): HA 5.182 5.182 5.238 -0.056 RESID 124 (M): C 173.877 173.877 173.776 0.101 RESID 124 (M): CA 53.750 53.750 55.652 -1.902 RESID 124 (M): CB 34.239 34.239 37.510 -3.271 RESID 125 (N): N 124.535 124.535 124.068 0.467 RESID 125 (N): HA 5.566 5.566 5.281 0.285 RESID 125 (N): C 173.916 173.916 174.941 -1.025 RESID 125 (N): CA 51.420 51.420 52.143 -0.723 RESID 125 (N): CB 42.107 42.107 38.493 3.614 RESID 126 (I): N 120.766 120.766 122.750 -1.984 RESID 126 (I): HA 5.400 5.400 4.872 0.528 RESID 126 (I): C 175.992 175.992 174.227 1.765 RESID 126 (I): CA 60.229 60.229 59.343 0.886 RESID 126 (I): CB 40.568 40.568 40.653 -0.085 RESID 127 (I): N 131.913 131.913 125.017 6.896 RESID 127 (I): HA 5.050 5.050 4.857 0.193 RESID 127 (I): C 174.799 174.799 175.033 -0.234 RESID 127 (I): CA 59.891 59.891 59.115 0.776 RESID 127 (I): CB 39.772 39.772 37.802 1.970 RESID 128 (S): N 122.400 122.400 122.788 -0.388 RESID 128 (S): HA 5.580 5.580 4.738 0.842 RESID 128 (S): C 172.763 172.763 174.585 -1.822 RESID 128 (S): CA 56.187 56.187 56.226 -0.039 RESID 128 (S): CB 66.656 66.656 63.432 3.224 RESID 129 (S): N 113.947 113.947 120.651 -6.704 RESID 129 (S): HA 5.704 5.704 5.206 0.498 RESID 129 (S): C 172.571 172.571 173.658 -1.087 RESID 129 (S): CA 55.889 55.889 56.548 -0.659 RESID 129 (S): CB 66.425 66.425 65.269 1.156 RESID 130 (K): N 117.050 117.050 125.826 -8.776 RESID 130 (K): HA 3.882 3.882 4.617 -0.735 RESID 130 (K): C 174.646 174.646 176.119 -1.473 RESID 130 (K): CA 55.295 55.295 54.647 0.648 RESID 130 (K): CB 35.341 35.341 35.203 0.138 RESID 131 (S): N 122.397 122.397 123.955 -1.558 RESID 131 (S): HA 4.468 4.468 4.437 0.031 RESID 131 (S): C 172.284 172.284 174.066 -1.782 RESID 131 (S): CA 59.160 59.160 59.254 -0.094 RESID 131 (S): CB 63.528 63.528 61.588 1.940 RESID 132 (V): N 110.802 110.802 124.072 -13.270 RESID 132 (V): HA 4.664 4.664 4.206 0.458 RESID 132 (V): C 174.298 174.298 174.926 -0.628 RESID 132 (V): CA 58.311 58.311 60.835 -2.524 RESID 132 (V): CB 36.268 36.268 34.632 1.636 RESID 133 (D): N 120.638 120.638 129.527 -8.889 RESID 133 (D): HA 4.669 4.669 4.894 -0.225 RESID 133 (D): C 175.097 175.097 175.356 -0.259 RESID 133 (D): CA 53.626 53.626 53.118 0.508 RESID 133 (D): CB 41.293 41.293 39.479 1.814 RESID 134 (F): N 124.955 124.955 120.922 4.033 RESID 134 (F): HA 5.197 5.197 5.197 0.000 RESID 134 (F): CA 53.945 53.945 53.866 0.079 RESID 134 (F): CB 41.914 41.914 38.052 3.862 RESID 135 (P): HA 4.156 4.156 4.147 0.009 RESID 135 (P): C 176.345 176.345 176.508 -0.163 RESID 135 (P): CA 64.849 64.849 64.814 0.035 RESID 135 (P): CB 31.656 31.656 31.782 -0.126 RESID 136 (E): N 114.527 114.527 115.838 -1.311 RESID 136 (E): HA 3.775 3.775 3.876 -0.101 RESID 136 (E): C 175.166 175.166 175.945 -0.779 RESID 136 (E): CA 57.898 57.898 56.641 1.257 RESID 136 (E): CB 29.097 29.097 28.945 0.152 RESID 137 (Y): N 117.394 117.394 120.321 -2.927 RESID 137 (Y): HA 4.508 4.508 4.608 -0.100 RESID 137 (Y): CA 55.684 55.684 55.216 0.468 RESID 137 (Y): CB 39.825 39.825 40.865 -1.040 RESID 139 (P): HA 4.302 4.302 4.473 -0.171 RESID 139 (P): C 175.921 175.921 176.111 -0.190 RESID 139 (P): CA 63.487 63.487 62.741 0.746 RESID 139 (P): CB 31.420 31.420 32.471 -1.051 RESID 140 (S): N 120.624 120.624 113.610 7.014 RESID 140 (S): HA 4.801 4.801 4.763 0.037 RESID 140 (S): C 174.609 174.609 174.790 -0.181 RESID 140 (S): CA 56.170 56.170 57.588 -1.418 RESID 140 (S): CB 66.261 66.261 64.780 1.481 RESID 141 (S): N 114.421 114.421 116.601 -2.180 RESID 141 (S): HA 3.930 3.930 4.335 -0.405 RESID 141 (S): C 175.136 175.136 175.984 -0.848 RESID 141 (S): CA 59.248 59.248 61.095 -1.847 RESID 141 (S): CB 62.890 62.890 63.395 -0.505 RESID 142 (N): N 117.111 117.111 118.797 -1.686 RESID 142 (N): HA 4.138 4.138 4.407 -0.269 RESID 142 (N): C 173.560 173.560 174.996 -1.436 RESID 142 (N): CA 54.284 54.284 54.614 -0.330 RESID 142 (N): CB 38.419 38.419 38.215 0.204 RESID 143 (Y): N 113.817 113.817 115.634 -1.817 RESID 143 (Y): HA 4.667 4.667 4.978 -0.311 RESID 143 (Y): C 175.094 175.094 175.443 -0.349 RESID 143 (Y): CA 54.238 54.238 56.607 -2.369 RESID 143 (Y): CB 41.456 41.456 39.676 1.780 RESID 144 (I): N 123.405 123.405 122.660 0.745 RESID 144 (I): HA 3.986 3.986 4.587 -0.601 RESID 144 (I): C 174.733 174.733 175.248 -0.515 RESID 144 (I): CA 60.407 60.407 58.982 1.425 RESID 144 (I): CB 38.228 38.228 39.958 -1.730 RESID 145 (R): N 129.790 129.790 130.687 -0.897 RESID 145 (R): HA 4.949 4.949 4.652 0.297 RESID 145 (R): C 176.201 176.201 176.784 -0.583 RESID 145 (R): CA 52.885 52.885 56.743 -3.858 RESID 145 (R): CB 26.459 26.459 29.498 -3.039 RESID 146 (G): N 117.026 117.026 114.334 2.692 RESID 146 (G): C 171.220 171.220 173.879 -2.659 RESID 146 (G): CA 43.501 43.501 45.441 -1.940 RESID 147 (Y): N 119.717 119.717 128.998 -9.281 RESID 147 (Y): HA 4.265 4.265 4.462 -0.197 RESID 147 (Y): C 172.951 172.951 174.579 -1.628 RESID 147 (Y): CA 58.658 58.658 57.084 1.574 RESID 147 (Y): CB 42.261 42.261 37.804 4.457 RESID 148 (N): N 126.464 126.464 126.958 -0.494 RESID 148 (N): HA 5.002 5.002 4.735 0.267 RESID 148 (N): C 175.217 175.217 175.077 0.140 RESID 148 (N): CA 52.824 52.824 53.015 -0.191 RESID 148 (N): CB 37.764 37.764 38.420 -0.656 RESID 149 (H): N 125.914 125.914 126.268 -0.354 RESID 149 (H): HA 4.493 4.493 4.623 -0.130 RESID 149 (H): CA 57.073 57.073 56.867 0.206 RESID 149 (H): CB 28.008 28.008 29.146 -1.138 RESID 150 (P): HA 4.006 4.006 4.257 -0.251 RESID 150 (P): C 174.161 174.161 175.646 -1.485 RESID 150 (P): CA 65.224 65.224 64.174 1.050 RESID 150 (P): CB 29.640 29.640 29.941 -0.301 RESID 151 (C): N 118.319 118.319 116.953 1.366 RESID 151 (C): HA 4.915 4.915 2.943 1.972 RESID 151 (C): C 172.580 172.580 174.462 -1.882 RESID 151 (C): CA 55.904 55.904 57.708 -1.804 RESID 151 (C): CB 30.326 30.326 28.945 1.381 RESID 152 (G): N 104.204 104.204 108.935 -4.731 RESID 152 (G): C 171.543 171.543 172.002 -0.459 RESID 152 (G): CA 45.960 45.960 43.943 2.018 RESID 153 (F): N 117.126 117.126 120.013 -2.887 RESID 153 (F): HA 5.329 5.329 4.846 0.483 RESID 153 (F): C 174.018 174.018 173.586 0.432 RESID 153 (F): CA 55.592 55.592 56.170 -0.578 RESID 153 (F): CB 42.285 42.285 40.864 1.421 RESID 154 (V): N 123.983 123.983 121.608 2.375 RESID 154 (V): HA 4.663 4.663 4.724 -0.061 RESID 154 (V): C 175.657 175.657 174.104 1.553 RESID 154 (V): CA 61.516 61.516 60.772 0.744 RESID 154 (V): CB 32.126 32.126 34.157 -2.031 RESID 155 (C): N 125.801 125.801 127.695 -1.894 RESID 155 (C): HA 5.249 5.249 5.417 -0.168 RESID 155 (C): C 173.181 173.181 173.648 -0.467 RESID 155 (C): CA 56.088 56.088 57.021 -0.933 RESID 155 (C): CB 29.671 29.671 29.050 0.620 RESID 156 (S): N 118.541 118.541 124.485 -5.944 RESID 156 (S): HA 5.217 5.217 5.547 -0.330 RESID 156 (S): CA 56.150 56.150 54.385 1.765 RESID 156 (S): CB 63.146 63.146 64.401 -1.255 RESID 157 (P): HA 4.787 4.787 4.346 0.441 RESID 157 (P): C 177.207 177.207 176.496 0.711 RESID 157 (P): CA 62.404 62.404 63.582 -1.178 RESID 157 (P): CB 31.574 31.574 31.718 -0.144 RESID 158 (M): N 124.337 124.337 124.636 -0.299 RESID 158 (M): HA 4.137 4.137 4.372 -0.235 RESID 158 (M): C 177.137 177.137 178.230 -1.093 RESID 158 (M): CA 55.442 55.442 55.804 -0.362 RESID 158 (M): CB 31.358 31.358 33.733 -2.375 RESID 159 (E): N 127.758 127.758 120.565 7.193 RESID 159 (E): HA 3.770 3.770 4.142 -0.372 RESID 159 (E): C 178.075 178.075 176.890 1.185 RESID 159 (E): CA 59.796 59.796 58.936 0.860 RESID 159 (E): CB 28.778 28.778 29.594 -0.816 RESID 160 (E): N 114.635 114.635 117.477 -2.842 RESID 160 (E): HA 4.011 4.011 4.558 -0.547 RESID 160 (E): C 176.361 176.361 176.433 -0.072 RESID 160 (E): CA 57.112 57.112 55.141 1.971 RESID 160 (E): CB 28.931 28.931 28.340 0.591 RESID 161 (N): N 112.561 112.561 119.841 -7.280 RESID 161 (N): HA 4.666 4.666 4.759 -0.093 RESID 161 (N): CA 50.668 50.668 56.870 -6.202 RESID 161 (N): CB 37.895 37.895 36.307 1.587 RESID 162 (P): HA 3.656 3.656 4.392 -0.736 RESID 162 (P): C 175.517 175.517 176.532 -1.015 RESID 162 (P): CA 63.654 63.654 64.450 -0.796 RESID 162 (P): CB 31.431 31.431 31.431 -0.000 RESID 163 (A): N 119.302 119.302 118.362 0.940 RESID 163 (A): HA 4.138 4.138 4.274 -0.136 RESID 163 (A): C 175.884 175.884 175.595 0.289 RESID 163 (A): CA 52.124 52.124 51.985 0.139 RESID 163 (A): CB 18.183 18.183 21.098 -2.914 RESID 164 (Y): N 117.746 117.746 117.780 -0.034 RESID 164 (Y): HA 4.903 4.903 4.879 0.024 RESID 164 (Y): C 175.333 175.333 173.835 1.498 RESID 164 (Y): CA 53.047 53.047 56.821 -3.774 RESID 164 (Y): CB 40.030 40.030 41.357 -1.327 RESID 165 (S): N 113.196 113.196 118.065 -4.869 RESID 165 (S): HA 5.198 5.198 5.000 0.198 RESID 165 (S): C 173.920 173.920 173.453 0.467 RESID 165 (S): CA 58.270 58.270 56.976 1.294 RESID 165 (S): CB 66.644 66.644 65.877 0.767 RESID 166 (K): N 124.211 124.211 124.581 -0.370 RESID 166 (K): HA 4.467 4.467 4.639 -0.172 RESID 166 (K): C 174.470 174.470 175.007 -0.537 RESID 166 (K): CA 55.851 55.851 54.534 1.317 RESID 166 (K): CB 32.848 32.848 32.648 0.200 RESID 167 (L): N 129.203 129.203 131.000 -1.797 RESID 167 (L): HA 5.217 5.217 4.753 0.464 RESID 167 (L): C 174.058 174.058 174.207 -0.149 RESID 167 (L): CA 52.767 52.767 54.506 -1.739 RESID 167 (L): CB 43.964 43.964 42.494 1.470 RESID 168 (V): N 125.520 125.520 127.325 -1.805 RESID 168 (V): HA 4.808 4.808 5.304 -0.496 RESID 168 (V): C 173.878 173.878 173.322 0.556 RESID 168 (V): CA 60.375 60.375 60.108 0.267 RESID 168 (V): CB 33.519 33.519 35.097 -1.578 RESID 169 (M): N 127.688 127.688 128.268 -0.580 RESID 169 (M): HA 5.230 5.230 5.106 0.124 RESID 169 (M): C 173.811 173.811 173.402 0.409 RESID 169 (M): CA 52.459 52.459 54.218 -1.759 RESID 169 (M): CB 36.031 36.031 36.740 -0.709 RESID 170 (F): N 122.586 122.586 122.241 0.345 RESID 170 (F): HA 5.822 5.822 5.234 0.588 RESID 170 (F): C 175.993 175.993 172.622 3.371 RESID 170 (F): CA 56.405 56.405 55.505 0.900 RESID 170 (F): CB 41.772 41.772 41.842 -0.070 RESID 171 (V): N 123.507 123.507 122.517 0.990 RESID 171 (V): HA 4.147 4.147 4.211 -0.064 RESID 171 (V): C 173.402 173.402 173.957 -0.555 RESID 171 (V): CA 61.800 61.800 61.808 -0.008 RESID 171 (V): CB 35.886 35.886 35.378 0.508 RESID 172 (Q): N 134.714 134.714 127.328 7.386 RESID 172 (Q): HA 3.104 3.104 4.868 -1.764 RESID 172 (Q): C 173.141 173.141 174.841 -1.700 RESID 172 (Q): CA 54.422 54.422 54.605 -0.183 RESID 172 (Q): CB 30.103 30.103 30.371 -0.268 RESID 173 (T): N 120.184 120.184 117.491 2.693 RESID 173 (T): HA 3.609 3.609 4.475 -0.866 RESID 173 (T): C 171.989 171.989 174.512 -2.523 RESID 173 (T): CA 62.952 62.952 63.456 -0.504 RESID 173 (T): CB 71.553 71.553 69.624 1.929 RESID 174 (E): N 128.268 128.268 125.198 3.070 RESID 174 (E): HA 4.514 4.514 4.827 -0.313 RESID 174 (E): C 175.466 175.466 175.688 -0.222 RESID 174 (E): CA 54.671 54.671 54.738 -0.067 RESID 174 (E): CB 30.415 30.415 31.393 -0.978 RESID 175 (M): N 124.587 124.587 125.384 -0.797 RESID 175 (M): HA 5.188 5.188 4.392 0.796 RESID 175 (M): C 176.764 176.764 176.535 0.229 RESID 175 (M): CA 56.076 56.076 55.391 0.685 RESID 175 (M): CB 31.805 31.805 30.711 1.094 RESID 176 (R): N 110.921 110.921 120.738 -9.817 RESID 176 (R): HA 3.997 3.997 4.279 -0.282 RESID 176 (R): C 176.168 176.168 176.511 -0.343 RESID 176 (R): CA 57.217 57.217 56.021 1.196 RESID 176 (R): CB 27.100 27.100 29.272 -2.172 RESID 177 (G): N 108.697 108.697 105.625 3.072 RESID 177 (G): CA 45.863 45.863 44.977 0.886 RESID 178 (K): HA 4.269 4.269 3.946 0.323 RESID 178 (K): C 175.891 175.891 175.982 -0.091 RESID 178 (K): CA 55.359 55.359 58.235 -2.876 RESID 178 (K): CB 31.405 31.405 31.264 0.141 RESID 179 (L): N 122.466 122.466 121.179 1.287 RESID 179 (L): HA 3.824 3.824 4.423 -0.599 RESID 179 (L): C 176.402 176.402 176.677 -0.275 RESID 179 (L): CA 54.452 54.452 54.851 -0.399 RESID 179 (L): CB 42.189 42.189 43.074 -0.885 RESID 180 (S): N 121.212 121.212 114.654 6.558 RESID 180 (S): HA 4.867 4.867 4.861 0.006 RESID 180 (S): CA 55.597 55.597 55.382 0.215 RESID 180 (S): CB 63.301 63.301 63.847 -0.546 RESID 182 (S): HA 4.118 4.118 4.565 -0.447 RESID 182 (S): C 176.696 176.696 175.561 1.135 RESID 182 (S): CA 60.481 60.481 60.542 -0.061 RESID 182 (S): CB 62.955 62.955 63.004 -0.049 RESID 183 (I): N 122.305 122.305 119.948 2.357 RESID 183 (I): HA 3.900 3.900 4.059 -0.159 RESID 183 (I): C 179.089 179.089 177.601 1.488 RESID 183 (I): CA 63.013 63.013 62.011 1.002 RESID 183 (I): CB 36.898 36.898 38.143 -1.245 RESID 184 (I): N 122.697 122.697 121.397 1.300 RESID 184 (I): HA 3.627 3.627 3.715 -0.088 RESID 184 (I): C 177.709 177.709 177.461 0.248 RESID 184 (I): CA 64.723 64.723 66.022 -1.298 RESID 184 (I): CB 37.561 37.561 38.149 -0.588 RESID 185 (E): N 118.506 118.506 118.853 -0.347 RESID 185 (E): HA 3.890 3.890 4.013 -0.123 RESID 185 (E): C 178.186 178.186 177.102 1.084 RESID 185 (E): CA 58.762 58.762 59.195 -0.433 RESID 185 (E): CB 29.171 29.171 29.157 0.014 RESID 186 (K): N 114.808 114.808 118.229 -3.421 RESID 186 (K): HA 4.187 4.187 4.218 -0.031 RESID 186 (K): C 178.163 178.163 178.073 0.090 RESID 186 (K): CA 57.803 57.803 58.141 -0.338 RESID 186 (K): CB 32.701 32.701 32.287 0.414 RESID 187 (T): N 111.954 111.954 116.306 -4.352 RESID 187 (T): HA 4.270 4.270 4.132 0.138 RESID 187 (T): C 175.235 175.235 176.049 -0.814 RESID 187 (T): CA 63.578 63.578 65.290 -1.712 RESID 187 (T): CB 70.026 70.026 68.829 1.197 RESID 188 (M): N 120.527 120.527 120.623 -0.096 RESID 188 (M): HA 4.202 4.202 4.428 -0.226 RESID 188 (M): CA 58.468 58.468 59.658 -1.190 RESID 188 (M): CB 28.241 28.241 29.353 -1.112 RESID 189 (P): HA 4.652 4.652 4.279 0.373 RESID 189 (P): C 177.602 177.602 178.814 -1.212 RESID 189 (P): CA 66.804 66.804 65.661 1.143 RESID 189 (P): CB 30.449 30.449 31.046 -0.597 RESID 190 (S): N 110.900 110.900 113.216 -2.316 RESID 190 (S): HA 3.977 3.977 4.402 -0.425 RESID 190 (S): C 175.984 175.984 175.815 0.169 RESID 190 (S): CA 61.750 61.750 61.215 0.535 RESID 190 (S): CB 62.325 62.325 63.330 -1.004 RESID 191 (N): N 121.031 121.031 120.400 0.631 RESID 191 (N): HA 4.272 4.272 4.481 -0.209 RESID 191 (N): C 178.275 178.275 176.777 1.498 RESID 191 (N): CA 55.483 55.483 55.184 0.299 RESID 191 (N): CB 36.791 36.791 38.906 -2.115 RESID 192 (L): N 121.382 121.382 119.491 1.891 RESID 192 (L): HA 4.143 4.143 4.309 -0.166 RESID 192 (L): C 178.225 178.225 179.010 -0.785 RESID 192 (L): CA 57.525 57.525 58.273 -0.748 RESID 192 (L): CB 39.718 39.718 42.285 -2.567 RESID 193 (V): N 118.953 118.953 115.373 3.580 RESID 193 (V): HA 3.461 3.461 3.687 -0.226 RESID 193 (V): C 177.582 177.582 177.531 0.051 RESID 193 (V): CA 66.785 66.785 65.910 0.875 RESID 193 (V): CB 31.452 31.452 31.448 0.004 RESID 194 (N): N 115.355 115.355 119.329 -3.974 RESID 194 (N): HA 4.319 4.319 4.395 -0.076 RESID 194 (N): C 176.538 176.538 177.422 -0.884 RESID 194 (N): CA 55.552 55.552 56.257 -0.705 RESID 194 (N): CB 37.290 37.290 38.302 -1.012 RESID 195 (F): N 120.561 120.561 119.311 1.250 RESID 195 (F): HA 4.430 4.430 4.417 0.013 RESID 195 (F): C 176.703 176.703 178.452 -1.749 RESID 195 (F): CA 61.565 61.565 61.292 0.273 RESID 195 (F): CB 37.876 37.876 38.548 -0.672 RESID 196 (I): N 118.417 118.417 119.041 -0.624 RESID 196 (I): HA 3.456 3.456 3.806 -0.350 RESID 196 (I): C 178.123 178.123 177.461 0.662 RESID 196 (I): CA 62.749 62.749 64.465 -1.716 RESID 196 (I): CB 34.434 34.434 37.899 -3.465 RESID 197 (L): N 118.857 118.857 122.330 -3.473 RESID 197 (L): HA 3.774 3.774 3.858 -0.084 RESID 197 (L): C 179.890 179.890 178.891 0.999 RESID 197 (L): CA 57.945 57.945 58.270 -0.325 RESID 197 (L): CB 39.785 39.785 41.332 -1.547 RESID 198 (N): N 119.506 119.506 118.363 1.143 RESID 198 (N): HA 4.525 4.525 4.504 0.021 RESID 198 (N): C 177.919 177.919 177.180 0.739 RESID 198 (N): CA 55.340 55.340 56.806 -1.466 RESID 198 (N): CB 37.134 37.134 37.721 -0.587 RESID 199 (A): N 126.144 126.144 123.647 2.497 RESID 199 (A): HA 2.786 2.786 2.915 -0.129 RESID 199 (A): C 178.158 178.158 179.184 -1.026 RESID 199 (A): CA 54.439 54.439 54.557 -0.118 RESID 199 (A): CB 15.862 15.862 18.425 -2.563 RESID 200 (K): N 116.813 116.813 118.546 -1.733 RESID 200 (K): HA 3.363 3.363 3.873 -0.510 RESID 200 (K): C 178.280 178.280 178.930 -0.650 RESID 200 (K): CA 59.678 59.678 59.045 0.633 RESID 200 (K): CB 31.679 31.679 31.826 -0.147 RESID 201 (D): N 117.272 117.272 118.480 -1.208 RESID 201 (D): HA 4.304 4.304 4.358 -0.054 RESID 201 (D): C 179.052 179.052 178.367 0.685 RESID 201 (D): CA 56.524 56.524 56.939 -0.415 RESID 201 (D): CB 40.353 40.353 40.677 -0.324 RESID 202 (G): N 109.550 109.550 106.953 2.597 RESID 202 (G): C 176.028 176.028 175.949 0.079 RESID 202 (G): CA 46.636 46.636 45.661 0.975 RESID 203 (I): N 121.798 121.798 122.265 -0.467 RESID 203 (I): HA 2.838 2.838 3.728 -0.890 RESID 203 (I): C 176.415 176.415 177.087 -0.672 RESID 203 (I): CA 62.922 62.922 63.676 -0.754 RESID 203 (I): CB 36.512 36.512 38.149 -1.637 RESID 204 (K): N 121.333 121.333 119.211 2.122 RESID 204 (K): HA 3.814 3.814 4.147 -0.333 RESID 204 (K): C 177.319 177.319 178.583 -1.264 RESID 204 (K): CA 57.584 57.584 58.408 -0.824 RESID 204 (K): CB 31.693 31.693 32.172 -0.478 RESID 205 (A): N 119.976 119.976 122.177 -2.201 RESID 205 (A): HA 4.141 4.141 4.031 0.110 RESID 205 (A): C 177.475 177.475 177.629 -0.154 RESID 205 (A): CA 52.217 52.217 54.520 -2.303 RESID 205 (A): CB 18.558 18.558 18.341 0.217 RESID 206 (H): N 118.355 118.355 117.227 1.128 RESID 206 (H): HA 4.370 4.370 4.429 -0.059 RESID 206 (H): C 174.923 174.923 176.590 -1.667 RESID 206 (H): CA 56.585 56.585 59.020 -2.434 RESID 206 (H): CB 30.425 30.425 30.388 0.037 RESID 207 (R): N 123.431 123.431 116.798 6.633 RESID 207 (R): HA 4.171 4.171 4.287 -0.116 RESID 207 (R): C 175.670 175.670 176.701 -1.031 RESID 207 (R): CA 55.322 55.322 56.828 -1.506 RESID 207 (R): CB 30.351 30.351 31.160 -0.809 RESID 208 (T): N 117.776 117.776 117.401 0.375 RESID 208 (T): HA 4.409 4.409 4.663 -0.254 RESID 208 (T): CA 59.768 59.768 59.709 0.059 RESID 208 (T): CB 69.162 69.162 69.012 0.150 RESID 209 (P): C 176.817 176.817 175.644 1.173 RESID 209 (P): CA 63.045 63.045 63.586 -0.541 RESID 209 (P): CB 31.640 31.640 29.898 1.742 RESID 210 (S): N 116.105 116.105 115.012 1.093 RESID 210 (S): HA 4.267 4.267 4.460 -0.193 RESID 210 (S): C 174.635 174.635 175.076 -0.441 RESID 210 (S): CA 58.149 58.149 56.973 1.176 RESID 210 (S): CB 63.472 63.472 62.909 0.563 RESID 211 (R): N 122.951 122.951 120.813 2.138 RESID 211 (R): HA 4.482 4.482 4.309 0.173 RESID 211 (R): C 176.038 176.038 178.176 -2.138 RESID 211 (R): CA 55.650 55.650 56.935 -1.285 RESID 211 (R): CB 30.351 30.351 29.210 1.141 RESID 212 (R): N 121.966 121.966 119.316 2.650 RESID 212 (R): HA 4.139 4.139 4.208 -0.069 RESID 212 (R): C 176.569 176.569 177.077 -0.508 RESID 212 (R): CA 56.022 56.022 57.862 -1.840 RESID 212 (R): CB 30.309 30.309 29.297 1.012 RESID 213 (G): N 109.756 109.756 106.475 3.281 RESID 213 (G): C 173.529 173.529 173.617 -0.088 RESID 213 (G): CA 44.745 44.745 44.253 0.492 RESID 214 (F): N 119.740 119.740 121.819 -2.079 RESID 214 (F): HA 4.433 4.433 4.449 -0.016 RESID 214 (F): CA 57.261 57.261 59.096 -1.835 RESID 214 (F): CB 39.163 39.163 39.164 -0.001 RESID 216 (H): C 173.710 173.710 175.063 -1.353 RESID 216 (H): CA 55.699 55.699 58.289 -2.590 RESID 216 (H): CB 30.267 30.267 31.115 -0.848 RESID 217 (N): N 125.295 125.295 116.359 8.936 RESID 217 (N): HA 4.392 4.392 4.425 -0.033 RESID 217 (N): C 176.190 176.190 175.248 0.942 RESID 217 (N): CA 54.567 54.567 54.341 0.226 RESID 217 (N): CB 40.400 40.400 37.716 2.684 RESID 218 (S): N 115.420 115.420 115.736 -0.316 RESID 218 (S): HA 4.155 4.155 4.461 -0.306 RESID 218 (S): CA 58.189 58.189 60.254 -2.065 RESID 218 (S): CB 63.538 63.538 63.921 -0.383 N HA C CA CB H RESID 3 (F): -0.695 -0.076 0.402 -0.307 -0.393 ----- RESID 4 (K): -1.686 -0.243 2.240 1.966 -1.241 ----- RESID 5 (A): -0.124 -0.224 1.575 -0.059 -1.683 ----- RESID 6 (I): 3.316 -0.358 1.428 0.711 0.681 ----- RESID 7 (A): 2.102 -0.344 -0.316 -0.264 -2.749 ----- RESID 8 (Q): -0.622 0.361 0.489 -0.216 -0.600 ----- RESID 9 (Q): 2.201 -0.234 1.385 0.706 -0.851 ----- RESID 10 (T): 2.233 -0.726 -0.618 0.795 -1.805 ----- RESID 11 (A): -0.117 -0.097 1.269 -0.562 -0.697 ----- RESID 12 (Q): 1.218 -0.336 1.703 0.632 -0.537 ----- RESID 13 (E): 0.813 -0.613 -0.314 0.400 -2.046 ----- RESID 14 (V): -2.095 -1.484 -1.184 0.407 -1.274 ----- RESID 15 (L): -0.425 -0.818 0.708 0.443 -0.848 ----- RESID 16 (G): -0.502 ----- 2.111 -0.269 ----- ----- RESID 17 (Y): 3.928 0.126 3.334 -2.432 -4.904 ----- RESID 18 (N): -1.325 0.783 -1.013 1.296 1.502 ----- RESID 19 (R): -2.435 -0.182 -0.368 -0.965 -0.621 ----- RESID 20 (D): -0.002 -0.035 2.505 0.086 -0.811 ----- RESID 21 (T): 2.474 0.565 1.314 0.172 -1.162 ----- RESID 22 (S): -1.279 0.756 0.312 -1.019 1.935 ----- RESID 23 (G): 0.498 ----- 0.741 0.146 ----- ----- RESID 24 (W): 2.737 -0.844 1.174 2.529 -0.762 ----- RESID 25 (K): 5.415 -0.000 0.824 -1.827 -1.591 ----- RESID 26 (V): 1.436 -0.229 1.224 1.041 0.250 ----- RESID 27 (V): -1.823 0.263 0.878 -0.959 -0.217 ----- RESID 28 (K): 0.002 -0.216 -0.651 1.266 1.499 ----- RESID 29 (T): 1.884 0.399 -0.142 -0.695 -0.183 ----- RESID 30 (S): -4.213 0.175 -1.333 -3.546 0.503 ----- RESID 31 (K): 5.618 0.008 ----- -0.144 -3.728 ----- RESID 32 (K): ----- -0.603 1.226 -0.014 -4.950 ----- RESID 33 (I): 8.752 -0.298 1.260 -0.177 -1.271 ----- RESID 34 (T): 0.767 0.247 0.046 -0.325 0.467 ----- RESID 35 (V): -2.459 -0.300 -0.071 0.034 0.591 ----- RESID 36 (S): -0.024 1.056 -1.448 0.745 1.930 ----- RESID 37 (S): -6.119 0.510 -0.827 -0.202 3.765 ----- RESID 38 (K): -7.618 -0.291 -0.426 -1.261 -0.226 ----- RESID 39 (A): 4.604 -0.339 2.641 0.942 -2.591 ----- RESID 40 (S): -4.633 -0.790 0.414 0.403 -1.236 ----- RESID 41 (R): 3.888 0.194 -0.387 -1.567 -0.371 ----- RESID 42 (K): 2.501 0.043 -1.163 -2.964 2.678 ----- RESID 43 (F): -3.582 -0.050 -3.348 -5.425 -1.734 ----- RESID 44 (H): 0.341 0.008 -0.327 -1.801 -3.019 ----- RESID 45 (G): 2.621 ----- -1.310 -1.060 ----- ----- RESID 46 (N): -2.141 -0.131 -1.531 0.726 -0.220 ----- RESID 47 (L): -0.849 0.145 -1.144 -1.487 -0.073 ----- RESID 48 (Y): -3.224 -0.092 -0.065 0.659 1.891 ----- RESID 49 (R): -3.408 -0.293 0.823 -0.893 -1.216 ----- RESID 50 (V): 5.955 -0.048 -0.491 -0.151 -2.125 ----- RESID 51 (E): -2.859 0.190 0.506 -1.477 0.763 ----- RESID 52 (G): -4.110 ----- -2.543 -0.023 ----- ----- RESID 53 (I): -5.901 0.261 0.282 -3.102 -0.155 ----- RESID 54 (I): -2.582 0.169 ----- -3.812 0.991 ----- RESID 55 (P): ----- ----- -1.814 -0.839 -3.084 ----- RESID 56 (E): 5.078 -0.042 -0.753 0.638 1.236 ----- RESID 57 (S): 3.658 -0.935 ----- 1.819 -1.541 ----- RESID 58 (P): ----- ----- 2.346 0.521 -1.225 ----- RESID 59 (A): -0.668 0.467 -0.147 -0.183 -0.134 ----- RESID 60 (K): 0.716 -0.219 0.270 0.802 0.026 ----- RESID 61 (L): -0.300 -0.081 -1.058 -1.560 -0.599 ----- RESID 62 (S): 0.518 -0.066 0.198 1.366 0.454 ----- RESID 63 (D): 1.954 0.024 -0.274 0.870 0.016 ----- RESID 64 (F): 2.077 -1.399 -0.666 1.096 -0.156 ----- RESID 65 (L): -0.548 -0.089 -0.335 0.616 1.331 ----- RESID 66 (Y): -0.187 0.437 1.159 -2.380 1.710 ----- RESID 67 (Q): 0.650 0.274 3.370 0.421 -0.944 ----- RESID 68 (T): -4.634 0.428 2.874 -0.334 0.698 ----- RESID 69 (G): 2.313 ----- 0.511 2.084 ----- ----- RESID 70 (D): 1.303 0.385 0.887 -0.917 1.456 ----- RESID 71 (R): 2.572 1.846 -0.967 -1.446 0.418 ----- RESID 72 (I): -2.197 -0.309 0.148 0.732 0.018 ----- RESID 73 (T): -0.602 -0.342 -0.985 -0.475 -1.314 ----- RESID 74 (W): -3.483 -0.634 0.086 -1.240 0.565 ----- RESID 75 (D): 0.422 -0.627 -1.419 -3.214 -4.891 ----- RESID 76 (K): 0.353 -0.337 0.227 -1.240 -2.385 ----- RESID 77 (S): -1.475 -0.329 0.568 0.758 -0.663 ----- RESID 78 (L): -0.530 -0.248 -1.222 -0.882 0.480 ----- RESID 79 (Q): -0.038 -0.148 0.709 0.077 -0.962 ----- RESID 80 (V): -0.031 -0.216 -0.127 -0.120 2.609 ----- RESID 81 (Y): -0.238 -0.351 -1.503 2.599 -1.699 ----- RESID 82 (N): -3.658 -0.090 0.119 -1.958 -0.455 ----- RESID 83 (M): 0.033 0.127 -0.946 0.251 -1.065 ----- RESID 84 (V): -4.231 0.250 -0.735 -2.675 -0.195 ----- RESID 85 (H): 0.017 -0.254 -0.858 1.947 0.376 ----- RESID 86 (R): 5.327 -0.178 -1.236 0.596 -2.374 ----- RESID 87 (I): 6.235 -0.367 -0.561 1.317 -0.103 ----- RESID 88 (D): -2.527 -0.205 ----- 0.278 -2.698 ----- RESID 89 (S): ----- -0.092 0.536 0.540 -0.330 ----- RESID 90 (D): 4.042 0.227 0.827 0.996 1.661 ----- RESID 91 (T): -1.455 0.897 1.801 -0.040 -1.117 ----- RESID 92 (F): -1.240 0.025 -3.585 0.181 -2.344 ----- RESID 93 (I): 0.233 0.458 0.066 -1.927 -3.942 ----- RESID 94 (C): 2.484 0.240 -1.181 -2.278 2.380 ----- RESID 95 (H): -2.053 0.113 -0.367 -1.053 3.324 ----- RESID 96 (T): -0.301 0.383 0.606 -0.983 1.334 ----- RESID 97 (I): -6.452 0.167 0.955 0.595 3.353 ----- RESID 98 (T): -4.048 -0.352 -0.068 1.650 -0.045 ----- RESID 99 (Q): -6.893 -0.268 -0.358 1.091 -2.051 ----- RESID 100 (S): -2.551 -0.306 0.269 0.368 1.956 ----- RESID 101 (F): -2.863 0.374 1.849 -2.199 2.199 ----- RESID 102 (A): -6.745 -0.057 2.713 0.285 -3.175 ----- RESID 103 (V): 3.904 -0.237 0.812 -0.253 -2.617 ----- RESID 104 (G): 1.136 ----- -0.363 -0.574 ----- ----- RESID 105 (S): -0.286 -0.409 0.341 0.831 -1.112 ----- RESID 106 (I): 0.796 -0.151 0.195 0.590 -2.553 ----- RESID 107 (S): 2.485 -0.315 ----- 1.744 -1.081 ----- RESID 108 (P): ----- 0.030 -5.626 0.558 -0.287 ----- RESID 109 (R): 1.001 -0.606 1.518 -2.247 1.496 ----- RESID 110 (D): -4.330 0.142 -1.777 -1.642 1.614 ----- RESID 111 (F): -4.954 -0.005 0.408 0.075 1.341 ----- RESID 112 (I): -0.996 -0.236 -0.515 -2.002 -0.608 ----- RESID 113 (D): -2.575 0.325 -1.753 -1.022 0.886 ----- RESID 114 (L): -3.569 0.093 -0.850 -1.670 1.246 ----- RESID 115 (V): 3.065 -0.540 -0.134 2.078 -1.666 ----- RESID 116 (Y): -3.487 0.923 -0.039 -1.790 1.570 ----- RESID 117 (I): -3.799 0.255 ----- -3.051 2.901 ----- RESID 118 (K): ----- -0.366 -1.459 -0.412 0.945 ----- RESID 119 (R): -2.283 0.087 0.677 0.317 -0.806 ----- RESID 120 (Y): -3.237 0.175 0.100 -0.624 1.812 ----- RESID 121 (E): -7.962 0.141 -0.583 -0.783 1.331 ----- RESID 122 (G): -2.792 ----- 1.670 0.220 ----- ----- RESID 123 (N): -2.735 -0.503 -1.894 0.760 -4.607 ----- RESID 124 (M): -3.081 -0.056 0.101 -1.902 -3.271 ----- RESID 125 (N): 0.467 0.285 -1.025 -0.723 3.614 ----- RESID 126 (I): -1.984 0.528 1.765 0.886 -0.085 ----- RESID 127 (I): 6.896 0.193 -0.234 0.776 1.970 ----- RESID 128 (S): -0.388 0.842 -1.822 -0.039 3.224 ----- RESID 129 (S): -6.704 0.498 -1.087 -0.659 1.156 ----- RESID 130 (K): -8.776 -0.735 -1.473 0.648 0.138 ----- RESID 131 (S): -1.558 0.031 -1.782 -0.094 1.940 ----- RESID 132 (V): -13.270 0.458 -0.628 -2.524 1.636 ----- RESID 133 (D): -8.889 -0.225 -0.259 0.508 1.814 ----- RESID 134 (F): 4.033 0.000 ----- 0.079 3.862 ----- RESID 135 (P): ----- 0.009 -0.163 0.035 -0.126 ----- RESID 136 (E): -1.311 -0.101 -0.779 1.257 0.152 ----- RESID 137 (Y): -2.927 -0.100 ----- 0.468 -1.040 ----- RESID 139 (P): ----- -0.171 -0.190 0.746 -1.051 ----- RESID 140 (S): 7.014 0.037 -0.181 -1.418 1.481 ----- RESID 141 (S): -2.180 -0.405 -0.848 -1.847 -0.505 ----- RESID 142 (N): -1.686 -0.269 -1.436 -0.330 0.204 ----- RESID 143 (Y): -1.817 -0.311 -0.349 -2.369 1.780 ----- RESID 144 (I): 0.745 -0.601 -0.515 1.425 -1.730 ----- RESID 145 (R): -0.897 0.297 -0.583 -3.858 -3.039 ----- RESID 146 (G): 2.692 ----- -2.659 -1.940 ----- ----- RESID 147 (Y): -9.281 -0.197 -1.628 1.574 4.457 ----- RESID 148 (N): -0.494 0.267 0.140 -0.191 -0.656 ----- RESID 149 (H): -0.354 -0.130 ----- 0.206 -1.138 ----- RESID 150 (P): ----- -0.251 -1.485 1.050 -0.301 ----- RESID 151 (C): 1.366 1.972 -1.882 -1.804 1.381 ----- RESID 152 (G): -4.731 ----- -0.459 2.018 ----- ----- RESID 153 (F): -2.887 0.483 0.432 -0.578 1.421 ----- RESID 154 (V): 2.375 -0.061 1.553 0.744 -2.031 ----- RESID 155 (C): -1.894 -0.168 -0.467 -0.933 0.620 ----- RESID 156 (S): -5.944 -0.330 ----- 1.765 -1.255 ----- RESID 157 (P): ----- 0.441 0.711 -1.178 -0.144 ----- RESID 158 (M): -0.299 -0.235 -1.093 -0.362 -2.375 ----- RESID 159 (E): 7.193 -0.372 1.185 0.860 -0.816 ----- RESID 160 (E): -2.842 -0.547 -0.072 1.971 0.591 ----- RESID 161 (N): -7.280 -0.093 ----- -6.202 1.587 ----- RESID 162 (P): ----- -0.736 -1.015 -0.796 -0.000 ----- RESID 163 (A): 0.940 -0.136 0.289 0.139 -2.914 ----- RESID 164 (Y): -0.034 0.024 1.498 -3.774 -1.327 ----- RESID 165 (S): -4.869 0.198 0.467 1.294 0.767 ----- RESID 166 (K): -0.370 -0.172 -0.537 1.317 0.200 ----- RESID 167 (L): -1.797 0.464 -0.149 -1.739 1.470 ----- RESID 168 (V): -1.805 -0.496 0.556 0.267 -1.578 ----- RESID 169 (M): -0.580 0.124 0.409 -1.759 -0.709 ----- RESID 170 (F): 0.345 0.588 3.371 0.900 -0.070 ----- RESID 171 (V): 0.990 -0.064 -0.555 -0.008 0.508 ----- RESID 172 (Q): 7.386 -1.764 -1.700 -0.183 -0.268 ----- RESID 173 (T): 2.693 -0.866 -2.523 -0.504 1.929 ----- RESID 174 (E): 3.070 -0.313 -0.222 -0.067 -0.978 ----- RESID 175 (M): -0.797 0.796 0.229 0.685 1.094 ----- RESID 176 (R): -9.817 -0.282 -0.343 1.196 -2.172 ----- RESID 177 (G): 3.072 ----- ----- 0.886 ----- ----- RESID 178 (K): ----- 0.323 -0.091 -2.876 0.141 ----- RESID 179 (L): 1.287 -0.599 -0.275 -0.399 -0.885 ----- RESID 180 (S): 6.558 0.006 ----- 0.215 -0.546 ----- RESID 182 (S): ----- -0.447 1.135 -0.061 -0.049 ----- RESID 183 (I): 2.357 -0.159 1.488 1.002 -1.245 ----- RESID 184 (I): 1.300 -0.088 0.248 -1.298 -0.588 ----- RESID 185 (E): -0.347 -0.123 1.084 -0.433 0.014 ----- RESID 186 (K): -3.421 -0.031 0.090 -0.338 0.414 ----- RESID 187 (T): -4.352 0.138 -0.814 -1.712 1.197 ----- RESID 188 (M): -0.096 -0.226 ----- -1.190 -1.112 ----- RESID 189 (P): ----- 0.373 -1.212 1.143 -0.597 ----- RESID 190 (S): -2.316 -0.425 0.169 0.535 -1.004 ----- RESID 191 (N): 0.631 -0.209 1.498 0.299 -2.115 ----- RESID 192 (L): 1.891 -0.166 -0.785 -0.748 -2.567 ----- RESID 193 (V): 3.580 -0.226 0.051 0.875 0.004 ----- RESID 194 (N): -3.974 -0.076 -0.884 -0.705 -1.012 ----- RESID 195 (F): 1.250 0.013 -1.749 0.273 -0.672 ----- RESID 196 (I): -0.624 -0.350 0.662 -1.716 -3.465 ----- RESID 197 (L): -3.473 -0.084 0.999 -0.325 -1.547 ----- RESID 198 (N): 1.143 0.021 0.739 -1.466 -0.587 ----- RESID 199 (A): 2.497 -0.129 -1.026 -0.118 -2.563 ----- RESID 200 (K): -1.733 -0.510 -0.650 0.633 -0.147 ----- RESID 201 (D): -1.208 -0.054 0.685 -0.415 -0.324 ----- RESID 202 (G): 2.597 ----- 0.079 0.975 ----- ----- RESID 203 (I): -0.467 -0.890 -0.672 -0.754 -1.637 ----- RESID 204 (K): 2.122 -0.333 -1.264 -0.824 -0.478 ----- RESID 205 (A): -2.201 0.110 -0.154 -2.303 0.217 ----- RESID 206 (H): 1.128 -0.059 -1.667 -2.434 0.037 ----- RESID 207 (R): 6.633 -0.116 -1.031 -1.506 -0.809 ----- RESID 208 (T): 0.375 -0.254 ----- 0.059 0.150 ----- RESID 209 (P): ----- ----- 1.173 -0.541 1.742 ----- RESID 210 (S): 1.093 -0.193 -0.441 1.176 0.563 ----- RESID 211 (R): 2.138 0.173 -2.138 -1.285 1.141 ----- RESID 212 (R): 2.650 -0.069 -0.508 -1.840 1.012 ----- RESID 213 (G): 3.281 ----- -0.088 0.492 ----- ----- RESID 214 (F): -2.079 -0.016 ----- -1.835 -0.001 ----- RESID 216 (H): ----- ----- -1.353 -2.590 -0.848 ----- RESID 217 (N): 8.936 -0.033 0.942 0.226 2.684 ----- RESID 218 (S): -0.316 -0.306 ----- -2.065 -0.383 ----- DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 198 Average Difference: 0.432 +/- 3.548 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 207 Average Difference: 0.068 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 197 Average Difference: 0.100 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 214 Average Difference: 0.355 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.721 ppm Count: 202 Average Difference: 0.239 +/- 1.708 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 119.560 2.773 RESID 2 (D): HA 4.146 4.146 4.599 -0.453 RESID 2 (D): C 176.296 176.296 176.509 -0.213 RESID 2 (D): CA 52.151 52.151 54.967 -2.816 RESID 2 (D): CB 39.756 39.756 40.854 -1.098 RESID 3 (F): N 120.769 120.769 119.364 1.405 RESID 3 (F): HA 4.317 4.317 4.299 0.018 RESID 3 (F): C 177.588 177.588 177.397 0.191 RESID 3 (F): CA 60.179 60.179 61.318 -1.139 RESID 3 (F): CB 38.549 38.549 39.112 -0.563 RESID 4 (K): N 118.096 118.096 120.203 -2.107 RESID 4 (K): HA 3.788 3.788 3.994 -0.206 RESID 4 (K): C 178.538 178.538 177.995 0.543 RESID 4 (K): CA 59.115 59.115 59.235 -0.120 RESID 4 (K): CB 30.555 30.555 32.100 -1.545 RESID 5 (A): N 121.928 121.928 121.172 0.756 RESID 5 (A): HA 4.018 4.018 4.031 -0.013 RESID 5 (A): C 180.822 180.822 179.965 0.857 RESID 5 (A): CA 54.422 54.422 54.986 -0.564 RESID 5 (A): CB 17.757 17.757 18.138 -0.381 RESID 6 (I): N 119.096 119.096 115.482 3.614 RESID 6 (I): HA 3.618 3.618 4.062 -0.444 RESID 6 (I): C 179.333 179.333 178.093 1.240 RESID 6 (I): CA 64.694 64.694 62.580 2.114 RESID 6 (I): CB 37.945 37.945 37.093 0.852 RESID 7 (A): N 125.217 125.217 123.950 1.267 RESID 7 (A): HA 3.703 3.703 4.023 -0.320 RESID 7 (A): C 179.191 179.191 179.446 -0.255 RESID 7 (A): CA 54.860 54.860 55.232 -0.372 RESID 7 (A): CB 15.957 15.957 18.417 -2.460 RESID 8 (Q): N 115.811 115.811 117.280 -1.469 RESID 8 (Q): HA 3.837 3.837 3.384 0.453 RESID 8 (Q): C 178.863 178.863 178.732 0.131 RESID 8 (Q): CA 58.629 58.629 58.927 -0.298 RESID 8 (Q): CB 27.625 27.625 28.404 -0.779 RESID 9 (Q): N 119.722 119.722 116.461 3.261 RESID 9 (Q): HA 3.991 3.991 4.208 -0.217 RESID 9 (Q): C 179.015 179.015 177.710 1.305 RESID 9 (Q): CA 58.499 58.499 57.779 0.720 RESID 9 (Q): CB 27.823 27.823 28.820 -0.997 RESID 10 (T): N 117.989 117.989 115.997 1.992 RESID 10 (T): HA 3.624 3.624 4.365 -0.741 RESID 10 (T): C 175.424 175.424 175.918 -0.494 RESID 10 (T): CA 66.689 66.689 65.670 1.019 RESID 10 (T): CB 67.309 67.309 69.169 -1.860 RESID 11 (A): N 124.197 124.197 124.251 -0.054 RESID 11 (A): HA 3.954 3.954 4.025 -0.071 RESID 11 (A): C 180.261 180.261 179.007 1.254 RESID 11 (A): CA 55.441 55.441 55.999 -0.558 RESID 11 (A): CB 17.787 17.787 18.439 -0.652 RESID 12 (Q): N 116.534 116.534 116.614 -0.080 RESID 12 (Q): HA 3.894 3.894 4.179 -0.285 RESID 12 (Q): C 178.687 178.687 176.837 1.850 RESID 12 (Q): CA 58.094 58.094 57.683 0.411 RESID 12 (Q): CB 27.890 27.890 28.468 -0.578 RESID 13 (E): N 121.695 121.695 120.036 1.659 RESID 13 (E): HA 3.652 3.652 4.018 -0.366 RESID 13 (E): C 178.191 178.191 177.982 0.209 RESID 13 (E): CA 58.995 58.995 58.438 0.557 RESID 13 (E): CB 28.219 28.219 29.869 -1.650 RESID 14 (V): N 119.210 119.210 119.572 -0.362 RESID 14 (V): HA 2.817 2.817 3.741 -0.924 RESID 14 (V): C 177.157 177.157 177.273 -0.116 RESID 14 (V): CA 65.978 65.978 64.403 1.575 RESID 14 (V): CB 30.934 30.934 32.426 -1.492 RESID 15 (L): N 121.125 121.125 120.166 0.959 RESID 15 (L): HA 3.663 3.663 4.223 -0.560 RESID 15 (L): C 179.097 179.097 178.048 1.049 RESID 15 (L): CA 57.935 57.935 56.794 1.141 RESID 15 (L): CB 40.898 40.898 41.657 -0.759 RESID 16 (G): N 104.873 104.873 106.702 -1.829 RESID 16 (G): C 177.490 177.490 175.085 2.405 RESID 16 (G): CA 46.669 46.669 46.738 -0.069 RESID 17 (Y): N 122.752 122.752 118.527 4.225 RESID 17 (Y): HA 4.587 4.587 4.140 0.447 RESID 17 (Y): C 178.789 178.789 177.921 0.868 RESID 17 (Y): CA 56.815 56.815 59.625 -2.810 RESID 17 (Y): CB 34.182 34.182 37.540 -3.358 RESID 18 (N): N 115.698 115.698 117.947 -2.249 RESID 18 (N): HA 4.481 4.481 4.952 -0.471 RESID 18 (N): C 175.851 175.851 176.380 -0.529 RESID 18 (N): CA 55.948 55.948 55.205 0.743 RESID 18 (N): CB 39.822 39.822 38.389 1.433 RESID 19 (R): N 114.982 114.982 115.566 -0.584 RESID 19 (R): HA 4.146 4.146 4.492 -0.346 RESID 19 (R): C 175.244 175.244 175.220 0.024 RESID 19 (R): CA 55.981 55.981 55.710 0.271 RESID 19 (R): CB 30.491 30.491 31.044 -0.553 RESID 20 (D): N 120.303 120.303 120.962 -0.659 RESID 20 (D): HA 4.684 4.684 4.748 -0.064 RESID 20 (D): C 176.870 176.870 174.305 2.565 RESID 20 (D): CA 52.969 52.969 53.583 -0.614 RESID 20 (D): CB 39.905 39.905 42.566 -2.661 RESID 21 (T): N 116.502 116.502 116.386 0.116 RESID 21 (T): HA 4.667 4.667 3.947 0.720 RESID 21 (T): C 175.068 175.068 172.798 2.270 RESID 21 (T): CA 61.135 61.135 60.276 0.859 RESID 21 (T): CB 68.622 68.622 70.191 -1.569 RESID 22 (S): N 119.005 119.005 119.455 -0.450 RESID 22 (S): HA 4.865 4.865 4.386 0.479 RESID 22 (S): C 173.891 173.891 174.179 -0.288 RESID 22 (S): CA 57.432 57.432 56.920 0.512 RESID 22 (S): CB 65.304 65.304 64.324 0.980 RESID 23 (G): N 109.247 109.247 111.179 -1.932 RESID 23 (G): C 174.150 174.150 173.555 0.595 RESID 23 (G): CA 45.737 45.737 44.738 0.999 RESID 24 (W): N 120.504 120.504 122.651 -2.147 RESID 24 (W): HA 4.270 4.270 5.029 -0.759 RESID 24 (W): C 176.024 176.024 175.180 0.844 RESID 24 (W): CA 56.522 56.522 53.207 3.315 RESID 24 (W): CB 29.949 29.949 30.430 -0.481 RESID 25 (K): N 124.399 124.399 118.676 5.723 RESID 25 (K): HA 4.502 4.502 4.523 -0.021 RESID 25 (K): C 176.084 176.084 174.286 1.798 RESID 25 (K): CA 54.223 54.223 56.015 -1.792 RESID 25 (K): CB 33.853 33.853 35.654 -1.802 RESID 26 (V): N 126.821 126.821 127.262 -0.441 RESID 26 (V): HA 3.973 3.973 4.061 -0.088 RESID 26 (V): C 176.604 176.604 175.493 1.111 RESID 26 (V): CA 64.412 64.412 63.057 1.355 RESID 26 (V): CB 31.115 31.115 32.045 -0.930 RESID 27 (V): N 124.356 124.356 128.535 -4.179 RESID 27 (V): HA 4.462 4.462 4.153 0.309 RESID 27 (V): C 175.963 175.963 174.695 1.268 RESID 27 (V): CA 61.863 61.863 62.715 -0.852 RESID 27 (V): CB 33.011 33.011 33.011 -0.000 RESID 28 (K): N 120.454 120.454 119.589 0.865 RESID 28 (K): HA 4.407 4.407 4.577 -0.170 RESID 28 (K): C 173.212 173.212 174.028 -0.816 RESID 28 (K): CA 56.598 56.598 55.513 1.085 RESID 28 (K): CB 35.983 35.983 35.276 0.707 RESID 29 (T): N 120.504 120.504 114.877 5.627 RESID 29 (T): HA 5.244 5.244 5.172 0.072 RESID 29 (T): C 174.018 174.018 173.555 0.463 RESID 29 (T): CA 59.868 59.868 60.277 -0.409 RESID 29 (T): CB 70.256 70.256 71.522 -1.266 RESID 30 (S): N 120.172 120.172 117.708 2.464 RESID 30 (S): HA 4.659 4.659 4.537 0.122 RESID 30 (S): C 173.559 173.559 173.780 -0.221 RESID 30 (S): CA 57.151 57.151 58.077 -0.926 RESID 30 (S): CB 64.401 64.401 63.655 0.746 RESID 31 (K): N 124.389 124.389 117.570 6.819 RESID 31 (K): HA 4.402 4.402 3.996 0.406 RESID 31 (K): CA 57.077 57.077 57.676 -0.599 RESID 31 (K): CB 29.046 29.046 30.065 -1.019 RESID 32 (K): HA 3.746 3.746 4.365 -0.619 RESID 32 (K): C 175.741 175.741 173.849 1.892 RESID 32 (K): CA 57.253 57.253 57.362 -0.109 RESID 32 (K): CB 29.089 29.089 33.510 -4.421 RESID 33 (I): N 124.429 124.429 114.264 10.165 RESID 33 (I): HA 4.664 4.664 5.186 -0.522 RESID 33 (I): C 175.558 175.558 174.304 1.254 RESID 33 (I): CA 59.961 59.961 59.591 0.370 RESID 33 (I): CB 38.530 38.530 41.734 -3.204 RESID 34 (T): N 120.542 120.542 119.950 0.592 RESID 34 (T): HA 4.946 4.946 4.877 0.069 RESID 34 (T): C 173.716 173.716 173.467 0.249 RESID 34 (T): CA 61.772 61.772 61.914 -0.142 RESID 34 (T): CB 70.808 70.808 70.672 0.136 RESID 35 (V): N 127.355 127.355 125.966 1.389 RESID 35 (V): HA 4.914 4.914 5.289 -0.375 RESID 35 (V): C 174.900 174.900 174.945 -0.045 RESID 35 (V): CA 60.669 60.669 59.363 1.306 RESID 35 (V): CB 33.014 33.014 31.679 1.335 RESID 36 (S): N 123.669 123.669 122.438 1.231 RESID 36 (S): HA 5.852 5.852 4.599 1.253 RESID 36 (S): C 172.609 172.609 173.601 -0.992 RESID 36 (S): CA 56.620 56.620 56.816 -0.196 RESID 36 (S): CB 66.104 66.104 62.728 3.376 RESID 37 (S): N 115.683 115.683 122.178 -6.495 RESID 37 (S): HA 5.822 5.822 5.388 0.434 RESID 37 (S): C 173.183 173.183 174.125 -0.942 RESID 37 (S): CA 56.845 56.845 56.224 0.621 RESID 37 (S): CB 67.888 67.888 64.514 3.374 RESID 38 (K): N 117.976 117.976 125.842 -7.866 RESID 38 (K): HA 4.290 4.290 4.742 -0.452 RESID 38 (K): C 173.875 173.875 174.684 -0.809 RESID 38 (K): CA 54.917 54.917 55.857 -0.940 RESID 38 (K): CB 34.697 34.697 33.405 1.292 RESID 39 (A): N 122.788 122.788 122.539 0.249 RESID 39 (A): HA 4.139 4.139 4.688 -0.549 RESID 39 (A): C 178.207 178.207 175.695 2.512 RESID 39 (A): CA 52.492 52.492 51.194 1.298 RESID 39 (A): CB 17.512 17.512 21.573 -4.061 RESID 40 (S): N 115.317 115.317 117.332 -2.015 RESID 40 (S): HA 3.991 3.991 4.619 -0.628 RESID 40 (S): C 175.788 175.788 175.450 0.338 RESID 40 (S): CA 57.766 57.766 57.029 0.737 RESID 40 (S): CB 62.928 62.928 64.467 -1.539 RESID 41 (R): N 124.352 124.352 125.498 -1.146 RESID 41 (R): HA 4.332 4.332 4.194 0.138 RESID 41 (R): C 176.820 176.820 176.353 0.467 RESID 41 (R): CA 55.609 55.609 57.046 -1.437 RESID 41 (R): CB 29.732 29.732 29.883 -0.151 RESID 42 (K): N 117.484 117.484 117.670 -0.186 RESID 42 (K): HA 4.138 4.138 3.675 0.463 RESID 42 (K): C 174.695 174.695 176.782 -2.087 RESID 42 (K): CA 54.752 54.752 58.414 -3.662 RESID 42 (K): CB 32.317 32.317 32.119 0.198 RESID 43 (F): N 115.567 115.567 116.016 -0.449 RESID 43 (F): HA 4.480 4.480 4.392 0.088 RESID 43 (F): C 172.238 172.238 173.790 -1.552 RESID 43 (F): CA 54.147 54.147 59.428 -5.281 RESID 43 (F): CB 38.506 38.506 39.921 -1.415 RESID 44 (H): N 118.366 118.366 119.105 -0.739 RESID 44 (H): HA 4.657 4.657 4.922 -0.265 RESID 44 (H): C 173.209 173.209 173.564 -0.355 RESID 44 (H): CA 54.180 54.180 55.346 -1.166 RESID 44 (H): CB 27.387 27.387 29.737 -2.350 RESID 45 (G): N 113.131 113.131 111.632 1.499 RESID 45 (G): C 170.998 170.998 172.075 -1.077 RESID 45 (G): CA 44.204 44.204 45.111 -0.907 RESID 46 (N): N 117.871 117.871 116.861 1.010 RESID 46 (N): HA 4.936 4.936 4.939 -0.003 RESID 46 (N): C 172.941 172.941 174.030 -1.089 RESID 46 (N): CA 52.825 52.825 51.890 0.935 RESID 46 (N): CB 40.700 40.700 40.678 0.022 RESID 47 (L): N 122.499 122.499 122.024 0.475 RESID 47 (L): HA 4.798 4.798 4.854 -0.056 RESID 47 (L): C 174.649 174.649 174.729 -0.080 RESID 47 (L): CA 53.634 53.634 54.496 -0.862 RESID 47 (L): CB 42.959 42.959 45.252 -2.293 RESID 48 (Y): N 123.099 123.099 122.501 0.598 RESID 48 (Y): HA 5.307 5.307 4.958 0.349 RESID 48 (Y): C 174.407 174.407 174.233 0.174 RESID 48 (Y): CA 57.407 57.407 56.517 0.890 RESID 48 (Y): CB 42.205 42.205 40.834 1.371 RESID 49 (R): N 121.786 121.786 125.931 -4.145 RESID 49 (R): HA 4.892 4.892 4.204 0.688 RESID 49 (R): C 174.594 174.594 174.063 0.531 RESID 49 (R): CA 53.395 53.395 55.121 -1.726 RESID 49 (R): CB 33.130 33.130 31.036 2.094 RESID 50 (V): N 129.112 129.112 126.712 2.400 RESID 50 (V): HA 5.176 5.176 4.315 0.861 RESID 50 (V): C 173.153 173.153 173.183 -0.030 RESID 50 (V): CA 59.039 59.039 60.674 -1.635 RESID 50 (V): CB 33.643 33.643 33.730 -0.087 RESID 51 (E): N 125.509 125.509 130.321 -4.812 RESID 51 (E): HA 5.616 5.616 5.584 0.032 RESID 51 (E): C 174.947 174.947 174.727 0.220 RESID 51 (E): CA 53.530 53.530 53.550 -0.020 RESID 51 (E): CB 34.069 34.069 34.161 -0.092 RESID 52 (G): N 108.717 108.717 110.309 -1.592 RESID 52 (G): C 170.020 170.020 171.923 -1.903 RESID 52 (G): CA 44.267 44.267 45.378 -1.111 RESID 53 (I): N 119.599 119.599 124.107 -4.508 RESID 53 (I): HA 4.916 4.916 4.649 0.267 RESID 53 (I): C 176.261 176.261 175.153 1.108 RESID 53 (I): CA 58.666 58.666 61.453 -2.787 RESID 53 (I): CB 38.514 38.514 38.895 -0.381 RESID 54 (I): N 126.831 126.831 128.030 -1.199 RESID 54 (I): HA 4.562 4.562 4.449 0.113 RESID 54 (I): CA 54.774 54.774 57.880 -3.106 RESID 54 (I): CB 39.352 39.352 38.893 0.459 RESID 55 (P): C 173.631 173.631 175.433 -1.802 RESID 55 (P): CA 62.024 62.024 62.936 -0.912 RESID 55 (P): CB 26.734 26.734 29.702 -2.968 RESID 56 (E): N 122.765 122.765 120.064 2.701 RESID 56 (E): HA 4.528 4.528 4.431 0.097 RESID 56 (E): C 174.166 174.166 174.427 -0.261 RESID 56 (E): CA 53.885 53.885 54.070 -0.185 RESID 56 (E): CB 33.707 33.707 32.384 1.323 RESID 57 (S): N 119.748 119.748 115.570 4.178 RESID 57 (S): HA 4.144 4.144 4.893 -0.749 RESID 57 (S): CA 56.583 56.583 55.041 1.542 RESID 57 (S): CB 62.633 62.633 64.128 -1.495 RESID 58 (P): C 179.614 179.614 177.287 2.327 RESID 58 (P): CA 65.360 65.360 65.157 0.203 RESID 58 (P): CB 30.461 30.461 31.803 -1.342 RESID 59 (A): N 120.864 120.864 120.641 0.223 RESID 59 (A): HA 4.519 4.519 4.059 0.460 RESID 59 (A): C 179.421 179.421 179.252 0.169 RESID 59 (A): CA 54.970 54.970 55.099 -0.129 RESID 59 (A): CB 18.206 18.206 18.446 -0.240 RESID 60 (K): N 119.663 119.663 118.932 0.731 RESID 60 (K): HA 3.876 3.876 4.080 -0.204 RESID 60 (K): C 179.075 179.075 178.878 0.197 RESID 60 (K): CA 58.527 58.527 58.775 -0.248 RESID 60 (K): CB 31.790 31.790 32.387 -0.597 RESID 61 (L): N 120.274 120.274 119.948 0.326 RESID 61 (L): HA 4.395 4.395 4.415 -0.020 RESID 61 (L): C 177.429 177.429 178.349 -0.920 RESID 61 (L): CA 56.969 56.969 58.290 -1.321 RESID 61 (L): CB 41.168 41.168 42.027 -0.859 RESID 62 (S): N 112.635 112.635 112.119 0.516 RESID 62 (S): HA 3.967 3.967 4.103 -0.136 RESID 62 (S): C 175.145 175.145 175.252 -0.107 RESID 62 (S): CA 61.731 61.731 61.520 0.210 RESID 62 (S): CB 63.288 63.288 62.767 0.521 RESID 63 (D): N 121.374 121.374 120.657 0.717 RESID 63 (D): HA 4.393 4.393 4.432 -0.039 RESID 63 (D): C 177.564 177.564 177.126 0.438 RESID 63 (D): CA 57.802 57.802 55.903 1.899 RESID 63 (D): CB 41.339 41.339 41.143 0.196 RESID 64 (F): N 119.423 119.423 115.911 3.512 RESID 64 (F): HA 3.864 3.864 4.525 -0.661 RESID 64 (F): C 176.624 176.624 176.732 -0.108 RESID 64 (F): CA 60.486 60.486 58.912 1.574 RESID 64 (F): CB 39.444 39.444 39.092 0.352 RESID 65 (L): N 115.895 115.895 115.994 -0.099 RESID 65 (L): HA 3.881 3.881 3.977 -0.096 RESID 65 (L): C 177.118 177.118 177.758 -0.640 RESID 65 (L): CA 55.675 55.675 54.759 0.916 RESID 65 (L): CB 42.014 42.014 41.029 0.985 RESID 66 (Y): N 120.553 120.553 119.979 0.574 RESID 66 (Y): HA 4.283 4.283 3.851 0.432 RESID 66 (Y): C 176.452 176.452 176.014 0.438 RESID 66 (Y): CA 59.331 59.331 60.751 -1.420 RESID 66 (Y): CB 40.722 40.722 38.517 2.205 RESID 67 (Q): N 115.881 115.881 113.286 2.595 RESID 67 (Q): HA 3.934 3.934 3.873 0.061 RESID 67 (Q): C 177.130 177.130 174.146 2.984 RESID 67 (Q): CA 55.503 55.503 55.875 -0.372 RESID 67 (Q): CB 27.959 27.959 29.798 -1.839 RESID 68 (T): N 110.296 110.296 113.567 -3.271 RESID 68 (T): HA 4.292 4.292 4.162 0.130 RESID 68 (T): C 177.759 177.759 174.679 3.080 RESID 68 (T): CA 62.585 62.585 60.597 1.988 RESID 68 (T): CB 68.860 68.860 68.396 0.464 RESID 69 (G): N 109.779 109.779 109.542 0.237 RESID 69 (G): C 174.517 174.517 173.814 0.703 RESID 69 (G): CA 47.352 47.352 46.127 1.225 RESID 70 (D): N 117.895 117.895 115.807 2.088 RESID 70 (D): HA 4.838 4.838 4.843 -0.005 RESID 70 (D): C 176.997 176.997 177.005 -0.008 RESID 70 (D): CA 53.570 53.570 54.741 -1.171 RESID 70 (D): CB 41.634 41.634 41.043 0.591 RESID 71 (R): N 122.868 122.868 120.335 2.533 RESID 71 (R): HA 4.875 4.875 3.123 1.752 RESID 71 (R): C 176.407 176.407 175.740 0.667 RESID 71 (R): CA 57.751 57.751 59.092 -1.341 RESID 71 (R): CB 29.873 29.873 29.535 0.338 RESID 72 (I): N 108.545 108.545 109.684 -1.139 RESID 72 (I): HA 3.631 3.631 4.232 -0.601 RESID 72 (I): C 176.399 176.399 174.939 1.460 RESID 72 (I): CA 61.770 61.770 59.886 1.884 RESID 72 (I): CB 36.540 36.540 36.992 -0.452 RESID 73 (T): N 114.002 114.002 115.234 -1.232 RESID 73 (T): HA 3.919 3.919 4.226 -0.307 RESID 73 (T): C 174.606 174.606 175.453 -0.847 RESID 73 (T): CA 64.444 64.444 64.384 0.060 RESID 73 (T): CB 68.375 68.375 70.049 -1.674 RESID 74 (W): N 114.518 114.518 120.568 -6.050 RESID 74 (W): HA 4.808 4.808 4.994 -0.186 RESID 74 (W): C 175.546 175.546 174.671 0.875 RESID 74 (W): CA 54.686 54.686 55.852 -1.166 RESID 74 (W): CB 30.692 30.692 30.103 0.589 RESID 75 (D): N 123.005 123.005 119.738 3.267 RESID 75 (D): HA 4.153 4.153 4.524 -0.371 RESID 75 (D): C 175.117 175.117 176.591 -1.474 RESID 75 (D): CA 52.234 52.234 54.457 -2.223 RESID 75 (D): CB 37.218 37.218 41.677 -4.459 RESID 76 (K): N 120.168 120.168 115.102 5.066 RESID 76 (K): HA 4.135 4.135 4.632 -0.497 RESID 76 (K): C 176.794 176.794 176.018 0.776 RESID 76 (K): CA 55.499 55.499 55.950 -0.451 RESID 76 (K): CB 31.013 31.013 34.296 -3.283 RESID 77 (S): N 114.046 114.046 114.013 0.033 RESID 77 (S): HA 4.265 4.265 4.832 -0.567 RESID 77 (S): C 173.582 173.582 173.488 0.094 RESID 77 (S): CA 59.743 59.743 58.316 1.427 RESID 77 (S): CB 63.740 63.740 65.799 -2.059 RESID 78 (L): N 119.968 119.968 121.966 -1.998 RESID 78 (L): HA 4.667 4.667 4.646 0.021 RESID 78 (L): C 175.475 175.475 175.653 -0.178 RESID 78 (L): CA 53.478 53.478 53.981 -0.503 RESID 78 (L): CB 44.631 44.631 43.983 0.648 RESID 79 (Q): N 115.931 115.931 114.968 0.963 RESID 79 (Q): HA 4.392 4.392 4.489 -0.097 RESID 79 (Q): C 175.220 175.220 174.422 0.798 RESID 79 (Q): CA 56.317 56.317 56.677 -0.360 RESID 79 (Q): CB 31.409 31.409 31.983 -0.574 RESID 80 (V): N 118.138 118.138 116.265 1.873 RESID 80 (V): HA 3.987 3.987 4.273 -0.286 RESID 80 (V): C 173.205 173.205 173.338 -0.133 RESID 80 (V): CA 61.277 61.277 61.144 0.133 RESID 80 (V): CB 37.170 37.170 35.404 1.766 RESID 81 (Y): N 128.849 128.849 125.553 3.296 RESID 81 (Y): HA 4.662 4.662 5.018 -0.356 RESID 81 (Y): C 172.310 172.310 173.618 -1.308 RESID 81 (Y): CA 58.316 58.316 56.483 1.833 RESID 81 (Y): CB 38.789 38.789 42.016 -3.227 RESID 82 (N): N 121.701 121.701 125.958 -4.257 RESID 82 (N): HA 5.040 5.040 5.089 -0.049 RESID 82 (N): C 173.823 173.823 173.550 0.273 RESID 82 (N): CA 50.592 50.592 52.737 -2.145 RESID 82 (N): CB 41.113 41.113 42.170 -1.057 RESID 83 (M): N 124.666 124.666 124.851 -0.185 RESID 83 (M): HA 4.677 4.677 4.452 0.225 RESID 83 (M): C 175.280 175.280 175.998 -0.718 RESID 83 (M): CA 55.918 55.918 54.679 1.239 RESID 83 (M): CB 31.103 31.103 31.189 -0.086 RESID 84 (V): N 120.486 120.486 123.563 -3.077 RESID 84 (V): HA 4.378 4.378 3.983 0.395 RESID 84 (V): C 175.646 175.646 176.658 -1.012 RESID 84 (V): CA 61.463 61.463 64.052 -2.589 RESID 84 (V): CB 32.106 32.106 32.153 -0.047 RESID 85 (H): N 119.123 119.123 121.032 -1.909 RESID 85 (H): HA 4.504 4.504 4.756 -0.252 RESID 85 (H): C 172.377 172.377 173.660 -1.283 RESID 85 (H): CA 56.983 56.983 54.724 2.259 RESID 85 (H): CB 32.759 32.759 30.570 2.189 RESID 86 (R): N 130.951 130.951 128.653 2.298 RESID 86 (R): HA 4.284 4.284 4.385 -0.101 RESID 86 (R): C 174.136 174.136 175.754 -1.618 RESID 86 (R): CA 55.936 55.936 55.595 0.341 RESID 86 (R): CB 29.547 29.547 30.544 -0.997 RESID 87 (I): N 128.363 128.363 123.163 5.200 RESID 87 (I): HA 3.873 3.873 3.813 0.060 RESID 87 (I): C 175.677 175.677 176.841 -1.164 RESID 87 (I): CA 63.172 63.172 61.792 1.380 RESID 87 (I): CB 38.594 38.594 38.058 0.536 RESID 88 (D): N 116.735 116.735 119.045 -2.310 RESID 88 (D): HA 4.514 4.514 4.801 -0.287 RESID 88 (D): CA 53.431 53.431 53.068 0.363 RESID 88 (D): CB 39.982 39.982 43.131 -3.149 RESID 89 (S): HA 4.165 4.165 4.374 -0.209 RESID 89 (S): C 174.905 174.905 174.167 0.738 RESID 89 (S): CA 61.560 61.560 60.652 0.908 RESID 89 (S): CB 63.238 63.238 63.370 -0.132 RESID 90 (D): N 121.157 121.157 115.152 6.005 RESID 90 (D): HA 4.893 4.893 4.718 0.175 RESID 90 (D): C 174.653 174.653 173.757 0.896 RESID 90 (D): CA 54.794 54.794 52.724 2.070 RESID 90 (D): CB 43.415 43.415 40.772 2.643 RESID 91 (T): N 114.317 114.317 115.189 -0.872 RESID 91 (T): HA 5.866 5.866 5.160 0.706 RESID 91 (T): C 174.424 174.424 172.323 2.101 RESID 91 (T): CA 61.596 61.596 61.898 -0.302 RESID 91 (T): CB 68.970 68.970 70.749 -1.778 RESID 92 (F): N 124.215 124.215 124.569 -0.354 RESID 92 (F): HA 4.934 4.934 5.087 -0.153 RESID 92 (F): C 170.565 170.565 173.798 -3.233 RESID 92 (F): CA 56.119 56.119 55.880 0.239 RESID 92 (F): CB 41.015 41.015 43.447 -2.433 RESID 93 (I): N 118.597 118.597 118.539 0.058 RESID 93 (I): HA 4.807 4.807 4.620 0.187 RESID 93 (I): C 174.565 174.565 174.707 -0.142 RESID 93 (I): CA 57.936 57.936 59.590 -1.654 RESID 93 (I): CB 36.938 36.938 41.034 -4.096 RESID 94 (C): N 130.103 130.103 124.569 5.534 RESID 94 (C): HA 5.034 5.034 4.823 0.211 RESID 94 (C): C 172.476 172.476 173.807 -1.331 RESID 94 (C): CA 55.248 55.248 55.576 -0.328 RESID 94 (C): CB 31.075 31.075 29.070 2.005 RESID 95 (H): N 128.284 128.284 126.409 1.875 RESID 95 (H): HA 5.569 5.569 5.204 0.365 RESID 95 (H): C 173.386 173.386 173.847 -0.461 RESID 95 (H): CA 52.498 52.498 54.029 -1.530 RESID 95 (H): CB 34.160 34.160 29.558 4.601 RESID 96 (T): N 124.458 124.458 125.219 -0.761 RESID 96 (T): HA 4.827 4.827 4.688 0.139 RESID 96 (T): C 174.121 174.121 173.524 0.597 RESID 96 (T): CA 61.040 61.040 61.288 -0.248 RESID 96 (T): CB 70.662 70.662 69.848 0.814 RESID 97 (I): N 122.996 122.996 129.622 -6.626 RESID 97 (I): HA 4.515 4.515 4.479 0.036 RESID 97 (I): C 177.083 177.083 176.280 0.803 RESID 97 (I): CA 60.245 60.245 59.759 0.486 RESID 97 (I): CB 40.306 40.306 36.293 4.013 RESID 98 (T): N 120.193 120.193 125.742 -5.549 RESID 98 (T): HA 4.638 4.638 4.663 -0.025 RESID 98 (T): C 174.673 174.673 174.574 0.099 RESID 98 (T): CA 62.118 62.118 61.629 0.489 RESID 98 (T): CB 70.283 70.283 69.728 0.555 RESID 99 (Q): N 116.025 116.025 125.585 -9.560 RESID 99 (Q): HA 4.285 4.285 4.420 -0.135 RESID 99 (Q): C 175.903 175.903 175.634 0.269 RESID 99 (Q): CA 55.308 55.308 56.364 -1.056 RESID 99 (Q): CB 28.375 28.375 30.215 -1.840 RESID 100 (S): N 115.526 115.526 117.499 -1.973 RESID 100 (S): HA 4.198 4.198 4.535 -0.337 RESID 100 (S): C 174.014 174.014 173.929 0.085 RESID 100 (S): CA 58.264 58.264 58.160 0.104 RESID 100 (S): CB 63.736 63.736 61.586 2.150 RESID 101 (F): N 121.309 121.309 126.293 -4.984 RESID 101 (F): HA 4.681 4.681 4.413 0.268 RESID 101 (F): C 175.259 175.259 173.911 1.348 RESID 101 (F): CA 56.171 56.171 58.602 -2.431 RESID 101 (F): CB 40.649 40.649 39.126 1.523 RESID 102 (A): N 123.242 123.242 128.937 -5.695 RESID 102 (A): HA 4.118 4.118 4.424 -0.306 RESID 102 (A): C 178.263 178.263 175.794 2.469 RESID 102 (A): CA 52.884 52.884 52.682 0.202 RESID 102 (A): CB 17.814 17.814 19.502 -1.688 RESID 103 (V): N 119.609 119.609 116.076 3.533 RESID 103 (V): HA 3.634 3.634 3.535 0.099 RESID 103 (V): C 176.103 176.103 176.892 -0.789 RESID 103 (V): CA 62.671 62.671 64.216 -1.545 RESID 103 (V): CB 30.424 30.424 30.064 0.360 RESID 104 (G): N 110.018 110.018 105.746 4.272 RESID 104 (G): C 174.127 174.127 175.036 -0.909 RESID 104 (G): CA 44.724 44.724 44.781 -0.057 RESID 105 (S): N 115.066 115.066 115.632 -0.566 RESID 105 (S): HA 4.143 4.143 4.378 -0.235 RESID 105 (S): C 174.142 174.142 174.782 -0.640 RESID 105 (S): CA 59.031 59.031 60.297 -1.266 RESID 105 (S): CB 62.920 62.920 63.701 -0.781 RESID 106 (I): N 121.510 121.510 120.104 1.406 RESID 106 (I): HA 4.144 4.144 4.200 -0.056 RESID 106 (I): C 175.253 175.253 174.972 0.281 RESID 106 (I): CA 60.849 60.849 60.662 0.187 RESID 106 (I): CB 38.332 38.332 40.278 -1.946 RESID 107 (S): N 122.966 122.966 118.170 4.796 RESID 107 (S): HA 4.490 4.490 4.760 -0.270 RESID 107 (S): CA 57.708 57.708 55.820 1.888 RESID 107 (S): CB 61.737 61.737 62.926 -1.189 RESID 108 (P): HA 4.453 4.453 4.504 -0.051 RESID 108 (P): C 170.083 170.083 176.375 -6.292 RESID 108 (P): CA 64.208 64.208 63.612 0.596 RESID 108 (P): CB 31.576 31.576 32.199 -0.623 RESID 109 (R): N 125.119 125.119 122.584 2.535 RESID 109 (R): HA 3.884 3.884 4.643 -0.759 RESID 109 (R): C 175.759 175.759 174.977 0.782 RESID 109 (R): CA 52.507 52.507 55.062 -2.555 RESID 109 (R): CB 35.416 35.416 33.678 1.738 RESID 110 (D): N 116.862 116.862 120.851 -3.989 RESID 110 (D): HA 5.446 5.446 4.955 0.491 RESID 110 (D): C 173.021 173.021 174.756 -1.735 RESID 110 (D): CA 50.665 50.665 53.295 -2.630 RESID 110 (D): CB 45.168 45.168 42.511 2.657 RESID 111 (F): N 113.819 113.819 129.093 -15.274 RESID 111 (F): HA 4.794 4.794 4.859 -0.065 RESID 111 (F): C 174.977 174.977 173.387 1.590 RESID 111 (F): CA 56.057 56.057 57.035 -0.978 RESID 111 (F): CB 43.518 43.518 41.093 2.425 RESID 112 (I): N 123.640 123.640 128.793 -5.153 RESID 112 (I): HA 4.963 4.963 5.196 -0.233 RESID 112 (I): C 173.909 173.909 174.215 -0.306 RESID 112 (I): CA 57.348 57.348 58.553 -1.205 RESID 112 (I): CB 37.257 37.257 37.719 -0.462 RESID 113 (D): N 122.567 122.567 125.583 -3.016 RESID 113 (D): HA 5.307 5.307 4.916 0.391 RESID 113 (D): C 173.411 173.411 175.104 -1.693 RESID 113 (D): CA 52.060 52.060 53.100 -1.040 RESID 113 (D): CB 44.810 44.810 43.408 1.402 RESID 114 (L): N 123.507 123.507 127.125 -3.618 RESID 114 (L): HA 4.450 4.450 4.599 -0.149 RESID 114 (L): C 174.315 174.315 175.302 -0.987 RESID 114 (L): CA 53.454 53.454 55.148 -1.694 RESID 114 (L): CB 44.149 44.149 43.088 1.061 RESID 115 (V): N 130.569 130.569 127.310 3.259 RESID 115 (V): HA 4.400 4.400 5.071 -0.671 RESID 115 (V): C 173.296 173.296 173.437 -0.141 RESID 115 (V): CA 61.470 61.470 59.421 2.049 RESID 115 (V): CB 32.174 32.174 34.333 -2.159 RESID 116 (Y): N 126.918 126.918 130.446 -3.528 RESID 116 (Y): HA 6.164 6.164 5.299 0.865 RESID 116 (Y): C 173.673 173.673 173.914 -0.241 RESID 116 (Y): CA 53.935 53.935 55.580 -1.645 RESID 116 (Y): CB 43.076 43.076 41.298 1.778 RESID 117 (I): N 126.112 126.112 130.049 -3.937 RESID 117 (I): HA 5.021 5.021 4.624 0.397 RESID 117 (I): CA 57.189 57.189 60.330 -3.141 RESID 117 (I): CB 40.943 40.943 37.666 3.277 RESID 118 (K): HA 3.780 3.780 4.385 -0.605 RESID 118 (K): C 173.257 173.257 174.867 -1.610 RESID 118 (K): CA 54.140 54.140 54.345 -0.205 RESID 118 (K): CB 35.249 35.249 36.133 -0.884 RESID 119 (R): N 125.399 125.399 125.183 0.216 RESID 119 (R): HA 4.804 4.804 5.092 -0.288 RESID 119 (R): C 175.845 175.845 175.676 0.169 RESID 119 (R): CA 54.840 54.840 54.715 0.125 RESID 119 (R): CB 29.686 29.686 30.395 -0.709 RESID 120 (Y): N 122.871 122.871 126.986 -4.115 RESID 120 (Y): HA 4.501 4.501 4.440 0.061 RESID 120 (Y): C 175.827 175.827 175.648 0.179 RESID 120 (Y): CA 57.006 57.006 57.120 -0.114 RESID 120 (Y): CB 40.326 40.326 38.376 1.950 RESID 121 (E): N 119.532 119.532 127.490 -7.958 RESID 121 (E): HA 4.147 4.147 3.962 0.185 RESID 121 (E): C 176.649 176.649 177.074 -0.425 RESID 121 (E): CA 56.898 56.898 58.020 -1.121 RESID 121 (E): CB 29.281 29.281 28.346 0.935 RESID 122 (G): N 109.404 109.404 112.150 -2.746 RESID 122 (G): C 175.257 175.257 174.008 1.249 RESID 122 (G): CA 45.799 45.799 45.437 0.362 RESID 123 (N): N 112.914 112.914 116.730 -3.816 RESID 123 (N): HA 4.328 4.328 4.862 -0.534 RESID 123 (N): C 171.712 171.712 173.205 -1.493 RESID 123 (N): CA 54.040 54.040 53.487 0.553 RESID 123 (N): CB 36.694 36.694 40.870 -4.176 RESID 124 (M): N 114.896 114.896 117.326 -2.430 RESID 124 (M): HA 5.182 5.182 5.031 0.151 RESID 124 (M): C 173.877 173.877 173.952 -0.075 RESID 124 (M): CA 53.750 53.750 55.605 -1.855 RESID 124 (M): CB 34.239 34.239 37.667 -3.429 RESID 125 (N): N 124.535 124.535 122.426 2.109 RESID 125 (N): HA 5.566 5.566 5.472 0.094 RESID 125 (N): C 173.916 173.916 174.482 -0.566 RESID 125 (N): CA 51.420 51.420 53.025 -1.605 RESID 125 (N): CB 42.107 42.107 39.695 2.412 RESID 126 (I): N 120.766 120.766 124.380 -3.614 RESID 126 (I): HA 5.400 5.400 5.392 0.008 RESID 126 (I): C 175.992 175.992 174.001 1.991 RESID 126 (I): CA 60.229 60.229 59.072 1.157 RESID 126 (I): CB 40.568 40.568 41.443 -0.875 RESID 127 (I): N 131.913 131.913 126.106 5.807 RESID 127 (I): HA 5.050 5.050 5.340 -0.290 RESID 127 (I): C 174.799 174.799 174.730 0.069 RESID 127 (I): CA 59.891 59.891 58.918 0.973 RESID 127 (I): CB 39.772 39.772 38.873 0.899 RESID 128 (S): N 122.400 122.400 123.660 -1.260 RESID 128 (S): HA 5.580 5.580 4.902 0.678 RESID 128 (S): C 172.763 172.763 174.537 -1.774 RESID 128 (S): CA 56.187 56.187 57.012 -0.825 RESID 128 (S): CB 66.656 66.656 64.294 2.362 RESID 129 (S): N 113.947 113.947 122.577 -8.630 RESID 129 (S): HA 5.704 5.704 5.593 0.111 RESID 129 (S): C 172.571 172.571 173.939 -1.368 RESID 129 (S): CA 55.889 55.889 57.207 -1.318 RESID 129 (S): CB 66.425 66.425 66.248 0.177 RESID 130 (K): N 117.050 117.050 124.452 -7.402 RESID 130 (K): HA 3.882 3.882 4.614 -0.732 RESID 130 (K): C 174.646 174.646 176.214 -1.568 RESID 130 (K): CA 55.295 55.295 54.769 0.526 RESID 130 (K): CB 35.341 35.341 35.472 -0.131 RESID 131 (S): N 122.397 122.397 121.432 0.965 RESID 131 (S): HA 4.468 4.468 4.412 0.056 RESID 131 (S): C 172.284 172.284 174.242 -1.958 RESID 131 (S): CA 59.160 59.160 58.779 0.381 RESID 131 (S): CB 63.528 63.528 61.910 1.618 RESID 132 (V): N 110.802 110.802 124.612 -13.810 RESID 132 (V): HA 4.664 4.664 4.245 0.419 RESID 132 (V): C 174.298 174.298 175.000 -0.702 RESID 132 (V): CA 58.311 58.311 61.197 -2.886 RESID 132 (V): CB 36.268 36.268 34.706 1.562 RESID 133 (D): N 120.638 120.638 129.346 -8.708 RESID 133 (D): HA 4.669 4.669 4.872 -0.203 RESID 133 (D): C 175.097 175.097 175.605 -0.508 RESID 133 (D): CA 53.626 53.626 53.144 0.482 RESID 133 (D): CB 41.293 41.293 39.671 1.622 RESID 134 (F): N 124.955 124.955 120.790 4.165 RESID 134 (F): HA 5.197 5.197 5.127 0.070 RESID 134 (F): CA 53.945 53.945 53.923 0.022 RESID 134 (F): CB 41.914 41.914 38.552 3.362 RESID 135 (P): HA 4.156 4.156 4.159 -0.003 RESID 135 (P): C 176.345 176.345 176.665 -0.320 RESID 135 (P): CA 64.849 64.849 64.798 0.051 RESID 135 (P): CB 31.656 31.656 31.822 -0.166 RESID 136 (E): N 114.527 114.527 117.083 -2.556 RESID 136 (E): HA 3.775 3.775 3.975 -0.200 RESID 136 (E): C 175.166 175.166 175.744 -0.578 RESID 136 (E): CA 57.898 57.898 56.500 1.398 RESID 136 (E): CB 29.097 29.097 29.327 -0.230 RESID 137 (Y): N 117.394 117.394 117.088 0.306 RESID 137 (Y): HA 4.508 4.508 4.533 -0.025 RESID 137 (Y): CA 55.684 55.684 56.068 -0.384 RESID 137 (Y): CB 39.825 39.825 40.688 -0.863 RESID 139 (P): HA 4.302 4.302 4.678 -0.376 RESID 139 (P): C 175.921 175.921 175.668 0.253 RESID 139 (P): CA 63.487 63.487 62.524 0.963 RESID 139 (P): CB 31.420 31.420 33.503 -2.083 RESID 140 (S): N 120.624 120.624 113.532 7.092 RESID 140 (S): HA 4.801 4.801 4.805 -0.004 RESID 140 (S): C 174.609 174.609 175.296 -0.687 RESID 140 (S): CA 56.170 56.170 57.814 -1.644 RESID 140 (S): CB 66.261 66.261 65.417 0.844 RESID 141 (S): N 114.421 114.421 116.974 -2.553 RESID 141 (S): HA 3.930 3.930 4.364 -0.434 RESID 141 (S): C 175.136 175.136 175.441 -0.305 RESID 141 (S): CA 59.248 59.248 60.841 -1.593 RESID 141 (S): CB 62.890 62.890 62.911 -0.021 RESID 142 (N): N 117.111 117.111 118.639 -1.528 RESID 142 (N): HA 4.138 4.138 4.490 -0.352 RESID 142 (N): C 173.560 173.560 175.085 -1.525 RESID 142 (N): CA 54.284 54.284 54.261 0.023 RESID 142 (N): CB 38.419 38.419 38.523 -0.104 RESID 143 (Y): N 113.817 113.817 117.513 -3.696 RESID 143 (Y): HA 4.667 4.667 4.845 -0.178 RESID 143 (Y): C 175.094 175.094 175.716 -0.622 RESID 143 (Y): CA 54.238 54.238 57.103 -2.865 RESID 143 (Y): CB 41.456 41.456 37.903 3.553 RESID 144 (I): N 123.405 123.405 123.730 -0.325 RESID 144 (I): HA 3.986 3.986 4.555 -0.569 RESID 144 (I): C 174.733 174.733 175.404 -0.671 RESID 144 (I): CA 60.407 60.407 58.722 1.685 RESID 144 (I): CB 38.228 38.228 40.393 -2.165 RESID 145 (R): N 129.790 129.790 130.772 -0.982 RESID 145 (R): HA 4.949 4.949 4.569 0.380 RESID 145 (R): C 176.201 176.201 176.749 -0.548 RESID 145 (R): CA 52.885 52.885 56.601 -3.716 RESID 145 (R): CB 26.459 26.459 29.498 -3.039 RESID 146 (G): N 117.026 117.026 114.672 2.354 RESID 146 (G): C 171.220 171.220 173.583 -2.363 RESID 146 (G): CA 43.501 43.501 45.414 -1.913 RESID 147 (Y): N 119.717 119.717 127.966 -8.249 RESID 147 (Y): HA 4.265 4.265 4.376 -0.111 RESID 147 (Y): C 172.951 172.951 174.405 -1.454 RESID 147 (Y): CA 58.658 58.658 56.860 1.798 RESID 147 (Y): CB 42.261 42.261 38.132 4.129 RESID 148 (N): N 126.464 126.464 127.316 -0.852 RESID 148 (N): HA 5.002 5.002 4.956 0.046 RESID 148 (N): C 175.217 175.217 174.896 0.321 RESID 148 (N): CA 52.824 52.824 53.031 -0.207 RESID 148 (N): CB 37.764 37.764 39.119 -1.355 RESID 149 (H): N 125.914 125.914 126.192 -0.278 RESID 149 (H): HA 4.493 4.493 4.572 -0.079 RESID 149 (H): CA 57.073 57.073 56.248 0.826 RESID 149 (H): CB 28.008 28.008 29.228 -1.220 RESID 150 (P): HA 4.006 4.006 4.284 -0.278 RESID 150 (P): C 174.161 174.161 176.250 -2.089 RESID 150 (P): CA 65.224 65.224 64.264 0.960 RESID 150 (P): CB 29.640 29.640 30.347 -0.707 RESID 151 (C): N 118.319 118.319 115.954 2.365 RESID 151 (C): HA 4.915 4.915 4.803 0.112 RESID 151 (C): C 172.580 172.580 174.151 -1.571 RESID 151 (C): CA 55.904 55.904 56.199 -0.295 RESID 151 (C): CB 30.326 30.326 30.855 -0.529 RESID 152 (G): N 104.204 104.204 107.196 -2.992 RESID 152 (G): C 171.543 171.543 172.194 -0.651 RESID 152 (G): CA 45.960 45.960 45.563 0.397 RESID 153 (F): N 117.126 117.126 120.878 -3.752 RESID 153 (F): HA 5.329 5.329 4.909 0.420 RESID 153 (F): C 174.018 174.018 173.249 0.769 RESID 153 (F): CA 55.592 55.592 57.759 -2.167 RESID 153 (F): CB 42.285 42.285 41.972 0.312 RESID 154 (V): N 123.983 123.983 123.543 0.440 RESID 154 (V): HA 4.663 4.663 4.637 0.026 RESID 154 (V): C 175.657 175.657 173.433 2.224 RESID 154 (V): CA 61.516 61.516 59.385 2.131 RESID 154 (V): CB 32.126 32.126 34.229 -2.103 RESID 155 (C): N 125.801 125.801 127.968 -2.167 RESID 155 (C): HA 5.249 5.249 5.127 0.122 RESID 155 (C): C 173.181 173.181 173.753 -0.572 RESID 155 (C): CA 56.088 56.088 56.746 -0.658 RESID 155 (C): CB 29.671 29.671 28.256 1.415 RESID 156 (S): N 118.541 118.541 124.903 -6.362 RESID 156 (S): HA 5.217 5.217 5.381 -0.164 RESID 156 (S): CA 56.150 56.150 54.353 1.797 RESID 156 (S): CB 63.146 63.146 64.112 -0.967 RESID 157 (P): HA 4.787 4.787 4.292 0.495 RESID 157 (P): C 177.207 177.207 176.420 0.787 RESID 157 (P): CA 62.404 62.404 63.564 -1.160 RESID 157 (P): CB 31.574 31.574 31.886 -0.312 RESID 158 (M): N 124.337 124.337 123.681 0.656 RESID 158 (M): HA 4.137 4.137 4.472 -0.335 RESID 158 (M): C 177.137 177.137 178.203 -1.066 RESID 158 (M): CA 55.442 55.442 53.552 1.890 RESID 158 (M): CB 31.358 31.358 33.184 -1.827 RESID 159 (E): N 127.758 127.758 120.551 7.207 RESID 159 (E): HA 3.770 3.770 4.117 -0.347 RESID 159 (E): C 178.075 178.075 176.719 1.356 RESID 159 (E): CA 59.796 59.796 58.993 0.803 RESID 159 (E): CB 28.778 28.778 29.767 -0.989 RESID 160 (E): N 114.635 114.635 117.440 -2.805 RESID 160 (E): HA 4.011 4.011 4.516 -0.505 RESID 160 (E): C 176.361 176.361 176.137 0.224 RESID 160 (E): CA 57.112 57.112 54.997 2.115 RESID 160 (E): CB 28.931 28.931 28.585 0.346 RESID 161 (N): N 112.561 112.561 119.215 -6.654 RESID 161 (N): HA 4.666 4.666 4.484 0.182 RESID 161 (N): CA 50.668 50.668 58.263 -7.595 RESID 161 (N): CB 37.895 37.895 35.856 2.039 RESID 162 (P): HA 3.656 3.656 4.320 -0.664 RESID 162 (P): C 175.517 175.517 175.651 -0.134 RESID 162 (P): CA 63.654 63.654 64.242 -0.588 RESID 162 (P): CB 31.431 31.431 31.731 -0.300 RESID 163 (A): N 119.302 119.302 118.128 1.174 RESID 163 (A): HA 4.138 4.138 4.339 -0.201 RESID 163 (A): C 175.884 175.884 175.814 0.070 RESID 163 (A): CA 52.124 52.124 52.438 -0.314 RESID 163 (A): CB 18.183 18.183 21.119 -2.936 RESID 164 (Y): N 117.746 117.746 116.432 1.314 RESID 164 (Y): HA 4.903 4.903 4.695 0.208 RESID 164 (Y): C 175.333 175.333 173.786 1.547 RESID 164 (Y): CA 53.047 53.047 57.455 -4.408 RESID 164 (Y): CB 40.030 40.030 42.605 -2.575 RESID 165 (S): N 113.196 113.196 116.526 -3.330 RESID 165 (S): HA 5.198 5.198 5.036 0.162 RESID 165 (S): C 173.920 173.920 172.620 1.300 RESID 165 (S): CA 58.270 58.270 56.471 1.799 RESID 165 (S): CB 66.644 66.644 65.429 1.215 RESID 166 (K): N 124.211 124.211 127.290 -3.079 RESID 166 (K): HA 4.467 4.467 4.601 -0.134 RESID 166 (K): C 174.470 174.470 175.123 -0.653 RESID 166 (K): CA 55.851 55.851 54.472 1.379 RESID 166 (K): CB 32.848 32.848 32.811 0.037 RESID 167 (L): N 129.203 129.203 130.751 -1.548 RESID 167 (L): HA 5.217 5.217 4.411 0.806 RESID 167 (L): C 174.058 174.058 174.329 -0.271 RESID 167 (L): CA 52.767 52.767 54.454 -1.687 RESID 167 (L): CB 43.964 43.964 41.962 2.002 RESID 168 (V): N 125.520 125.520 126.957 -1.437 RESID 168 (V): HA 4.808 4.808 4.829 -0.021 RESID 168 (V): C 173.878 173.878 173.259 0.619 RESID 168 (V): CA 60.375 60.375 59.763 0.612 RESID 168 (V): CB 33.519 33.519 34.138 -0.619 RESID 169 (M): N 127.688 127.688 128.346 -0.658 RESID 169 (M): HA 5.230 5.230 5.225 0.005 RESID 169 (M): C 173.811 173.811 173.745 0.066 RESID 169 (M): CA 52.459 52.459 53.713 -1.254 RESID 169 (M): CB 36.031 36.031 37.281 -1.250 RESID 170 (F): N 122.586 122.586 121.420 1.166 RESID 170 (F): HA 5.822 5.822 5.460 0.362 RESID 170 (F): C 175.993 175.993 175.015 0.978 RESID 170 (F): CA 56.405 56.405 56.752 -0.347 RESID 170 (F): CB 41.772 41.772 42.565 -0.793 RESID 171 (V): N 123.507 123.507 121.408 2.099 RESID 171 (V): HA 4.147 4.147 4.442 -0.295 RESID 171 (V): C 173.402 173.402 174.306 -0.904 RESID 171 (V): CA 61.800 61.800 61.500 0.300 RESID 171 (V): CB 35.886 35.886 35.013 0.873 RESID 172 (Q): N 134.714 134.714 127.906 6.808 RESID 172 (Q): HA 3.104 3.104 4.755 -1.651 RESID 172 (Q): C 173.141 173.141 175.505 -2.364 RESID 172 (Q): CA 54.422 54.422 54.263 0.159 RESID 172 (Q): CB 30.103 30.103 30.136 -0.033 RESID 173 (T): N 120.184 120.184 118.218 1.966 RESID 173 (T): HA 3.609 3.609 4.372 -0.763 RESID 173 (T): C 171.989 171.989 174.700 -2.711 RESID 173 (T): CA 62.952 62.952 64.235 -1.283 RESID 173 (T): CB 71.553 71.553 69.555 1.998 RESID 174 (E): N 128.268 128.268 126.906 1.362 RESID 174 (E): HA 4.514 4.514 4.358 0.156 RESID 174 (E): C 175.466 175.466 177.452 -1.986 RESID 174 (E): CA 54.671 54.671 58.135 -3.464 RESID 174 (E): CB 30.415 30.415 30.163 0.252 RESID 175 (M): N 124.587 124.587 115.288 9.299 RESID 175 (M): HA 5.188 5.188 4.212 0.976 RESID 175 (M): C 176.764 176.764 175.999 0.765 RESID 175 (M): CA 56.076 56.076 55.653 0.423 RESID 175 (M): CB 31.805 31.805 30.193 1.612 RESID 176 (R): N 110.921 110.921 118.940 -8.019 RESID 176 (R): HA 3.997 3.997 4.196 -0.199 RESID 176 (R): C 176.168 176.168 176.830 -0.662 RESID 176 (R): CA 57.217 57.217 56.639 0.578 RESID 176 (R): CB 27.100 27.100 29.852 -2.752 RESID 177 (G): N 108.697 108.697 106.737 1.960 RESID 177 (G): CA 45.863 45.863 43.846 2.017 RESID 178 (K): HA 4.269 4.269 4.309 -0.040 RESID 178 (K): C 175.891 175.891 175.270 0.621 RESID 178 (K): CA 55.359 55.359 56.023 -0.663 RESID 178 (K): CB 31.405 31.405 30.669 0.736 RESID 179 (L): N 122.466 122.466 121.859 0.607 RESID 179 (L): HA 3.824 3.824 4.569 -0.745 RESID 179 (L): C 176.402 176.402 176.055 0.347 RESID 179 (L): CA 54.452 54.452 53.851 0.601 RESID 179 (L): CB 42.189 42.189 44.080 -1.891 RESID 180 (S): N 121.212 121.212 116.120 5.092 RESID 180 (S): HA 4.867 4.867 4.762 0.105 RESID 180 (S): CA 55.597 55.597 55.227 0.370 RESID 180 (S): CB 63.301 63.301 64.833 -1.532 RESID 182 (S): HA 4.118 4.118 4.363 -0.245 RESID 182 (S): C 176.696 176.696 175.772 0.924 RESID 182 (S): CA 60.481 60.481 60.170 0.311 RESID 182 (S): CB 62.955 62.955 63.089 -0.134 RESID 183 (I): N 122.305 122.305 120.519 1.786 RESID 183 (I): HA 3.900 3.900 4.018 -0.118 RESID 183 (I): C 179.089 179.089 177.593 1.496 RESID 183 (I): CA 63.013 63.013 62.135 0.878 RESID 183 (I): CB 36.898 36.898 37.810 -0.912 RESID 184 (I): N 122.697 122.697 121.678 1.019 RESID 184 (I): HA 3.627 3.627 3.603 0.024 RESID 184 (I): C 177.709 177.709 177.940 -0.231 RESID 184 (I): CA 64.723 64.723 66.207 -1.484 RESID 184 (I): CB 37.561 37.561 37.551 0.010 RESID 185 (E): N 118.506 118.506 117.466 1.040 RESID 185 (E): HA 3.890 3.890 4.177 -0.287 RESID 185 (E): C 178.186 178.186 177.282 0.904 RESID 185 (E): CA 58.762 58.762 58.788 -0.027 RESID 185 (E): CB 29.171 29.171 29.230 -0.059 RESID 186 (K): N 114.808 114.808 116.331 -1.523 RESID 186 (K): HA 4.187 4.187 4.374 -0.187 RESID 186 (K): C 178.163 178.163 178.480 -0.317 RESID 186 (K): CA 57.803 57.803 58.182 -0.379 RESID 186 (K): CB 32.701 32.701 33.132 -0.431 RESID 187 (T): N 111.954 111.954 116.301 -4.347 RESID 187 (T): HA 4.270 4.270 4.531 -0.261 RESID 187 (T): C 175.235 175.235 176.621 -1.386 RESID 187 (T): CA 63.578 63.578 64.833 -1.255 RESID 187 (T): CB 70.026 70.026 68.847 1.179 RESID 188 (M): N 120.527 120.527 119.838 0.689 RESID 188 (M): HA 4.202 4.202 4.339 -0.137 RESID 188 (M): CA 58.468 58.468 59.732 -1.264 RESID 188 (M): CB 28.241 28.241 28.630 -0.389 RESID 189 (P): HA 4.652 4.652 4.324 0.328 RESID 189 (P): C 177.602 177.602 178.756 -1.154 RESID 189 (P): CA 66.804 66.804 65.642 1.162 RESID 189 (P): CB 30.449 30.449 30.980 -0.531 RESID 190 (S): N 110.900 110.900 113.328 -2.428 RESID 190 (S): HA 3.977 3.977 4.379 -0.402 RESID 190 (S): C 175.984 175.984 175.712 0.272 RESID 190 (S): CA 61.750 61.750 60.968 0.782 RESID 190 (S): CB 62.325 62.325 63.221 -0.896 RESID 191 (N): N 121.031 121.031 120.160 0.871 RESID 191 (N): HA 4.272 4.272 4.192 0.080 RESID 191 (N): C 178.275 178.275 177.081 1.194 RESID 191 (N): CA 55.483 55.483 54.837 0.646 RESID 191 (N): CB 36.791 36.791 38.680 -1.889 RESID 192 (L): N 121.382 121.382 119.160 2.222 RESID 192 (L): HA 4.143 4.143 4.155 -0.012 RESID 192 (L): C 178.225 178.225 178.544 -0.319 RESID 192 (L): CA 57.525 57.525 57.914 -0.389 RESID 192 (L): CB 39.718 39.718 41.961 -2.243 RESID 193 (V): N 118.953 118.953 115.448 3.505 RESID 193 (V): HA 3.461 3.461 3.700 -0.239 RESID 193 (V): C 177.582 177.582 177.268 0.314 RESID 193 (V): CA 66.785 66.785 65.988 0.797 RESID 193 (V): CB 31.452 31.452 31.416 0.036 RESID 194 (N): N 115.355 115.355 118.809 -3.454 RESID 194 (N): HA 4.319 4.319 4.425 -0.106 RESID 194 (N): C 176.538 176.538 177.260 -0.722 RESID 194 (N): CA 55.552 55.552 56.141 -0.589 RESID 194 (N): CB 37.290 37.290 38.438 -1.148 RESID 195 (F): N 120.561 120.561 121.671 -1.110 RESID 195 (F): HA 4.430 4.430 4.275 0.155 RESID 195 (F): C 176.703 176.703 177.673 -0.970 RESID 195 (F): CA 61.565 61.565 61.614 -0.049 RESID 195 (F): CB 37.876 37.876 39.179 -1.303 RESID 196 (I): N 118.417 118.417 119.463 -1.046 RESID 196 (I): HA 3.456 3.456 3.796 -0.340 RESID 196 (I): C 178.123 178.123 177.346 0.777 RESID 196 (I): CA 62.749 62.749 64.805 -2.056 RESID 196 (I): CB 34.434 34.434 38.002 -3.568 RESID 197 (L): N 118.857 118.857 121.625 -2.768 RESID 197 (L): HA 3.774 3.774 3.812 -0.038 RESID 197 (L): C 179.890 179.890 178.779 1.111 RESID 197 (L): CA 57.945 57.945 58.056 -0.111 RESID 197 (L): CB 39.785 39.785 41.204 -1.419 RESID 198 (N): N 119.506 119.506 118.066 1.440 RESID 198 (N): HA 4.525 4.525 4.397 0.128 RESID 198 (N): C 177.919 177.919 177.023 0.896 RESID 198 (N): CA 55.340 55.340 57.277 -1.937 RESID 198 (N): CB 37.134 37.134 38.212 -1.078 RESID 199 (A): N 126.144 126.144 122.985 3.159 RESID 199 (A): HA 2.786 2.786 2.804 -0.018 RESID 199 (A): C 178.158 178.158 179.014 -0.856 RESID 199 (A): CA 54.439 54.439 54.349 0.090 RESID 199 (A): CB 15.862 15.862 18.260 -2.398 RESID 200 (K): N 116.813 116.813 118.369 -1.556 RESID 200 (K): HA 3.363 3.363 3.817 -0.454 RESID 200 (K): C 178.280 178.280 178.986 -0.706 RESID 200 (K): CA 59.678 59.678 58.831 0.847 RESID 200 (K): CB 31.679 31.679 31.865 -0.186 RESID 201 (D): N 117.272 117.272 117.707 -0.435 RESID 201 (D): HA 4.304 4.304 4.346 -0.042 RESID 201 (D): C 179.052 179.052 177.743 1.309 RESID 201 (D): CA 56.524 56.524 56.414 0.110 RESID 201 (D): CB 40.353 40.353 40.920 -0.567 RESID 202 (G): N 109.550 109.550 107.759 1.791 RESID 202 (G): C 176.028 176.028 175.630 0.398 RESID 202 (G): CA 46.636 46.636 45.876 0.761 RESID 203 (I): N 121.798 121.798 121.996 -0.198 RESID 203 (I): HA 2.838 2.838 3.676 -0.838 RESID 203 (I): C 176.415 176.415 176.484 -0.069 RESID 203 (I): CA 62.922 62.922 62.983 -0.061 RESID 203 (I): CB 36.512 36.512 38.144 -1.632 RESID 204 (K): N 121.333 121.333 119.940 1.393 RESID 204 (K): HA 3.814 3.814 4.185 -0.371 RESID 204 (K): C 177.319 177.319 178.454 -1.135 RESID 204 (K): CA 57.584 57.584 58.389 -0.805 RESID 204 (K): CB 31.693 31.693 31.803 -0.110 RESID 205 (A): N 119.976 119.976 123.702 -3.726 RESID 205 (A): HA 4.141 4.141 3.917 0.224 RESID 205 (A): C 177.475 177.475 178.741 -1.266 RESID 205 (A): CA 52.217 52.217 55.049 -2.832 RESID 205 (A): CB 18.558 18.558 18.007 0.551 RESID 206 (H): N 118.355 118.355 116.623 1.732 RESID 206 (H): HA 4.370 4.370 4.292 0.078 RESID 206 (H): C 174.923 174.923 178.076 -3.153 RESID 206 (H): CA 56.585 56.585 59.585 -3.000 RESID 206 (H): CB 30.425 30.425 30.506 -0.081 RESID 207 (R): N 123.431 123.431 118.676 4.755 RESID 207 (R): HA 4.171 4.171 4.384 -0.213 RESID 207 (R): C 175.670 175.670 176.607 -0.937 RESID 207 (R): CA 55.322 55.322 57.706 -2.384 RESID 207 (R): CB 30.351 30.351 30.461 -0.110 RESID 208 (T): N 117.776 117.776 118.841 -1.065 RESID 208 (T): HA 4.409 4.409 4.566 -0.157 RESID 208 (T): CA 59.768 59.768 60.163 -0.394 RESID 208 (T): CB 69.162 69.162 68.770 0.392 RESID 209 (P): C 176.817 176.817 176.220 0.597 RESID 209 (P): CA 63.045 63.045 63.500 -0.455 RESID 209 (P): CB 31.640 31.640 30.075 1.565 RESID 210 (S): N 116.105 116.105 116.500 -0.395 RESID 210 (S): HA 4.267 4.267 4.366 -0.099 RESID 210 (S): C 174.635 174.635 175.241 -0.606 RESID 210 (S): CA 58.149 58.149 60.053 -1.904 RESID 210 (S): CB 63.472 63.472 63.221 0.251 RESID 211 (R): N 122.951 122.951 120.912 2.039 RESID 211 (R): HA 4.482 4.482 4.498 -0.016 RESID 211 (R): C 176.038 176.038 177.426 -1.388 RESID 211 (R): CA 55.650 55.650 55.874 -0.224 RESID 211 (R): CB 30.351 30.351 29.381 0.970 RESID 212 (R): N 121.966 121.966 119.573 2.393 RESID 212 (R): HA 4.139 4.139 4.178 -0.039 RESID 212 (R): C 176.569 176.569 177.257 -0.688 RESID 212 (R): CA 56.022 56.022 58.261 -2.239 RESID 212 (R): CB 30.309 30.309 29.596 0.713 RESID 213 (G): N 109.756 109.756 108.044 1.712 RESID 213 (G): C 173.529 173.529 172.701 0.828 RESID 213 (G): CA 44.745 44.745 44.343 0.402 RESID 214 (F): N 119.740 119.740 122.488 -2.748 RESID 214 (F): HA 4.433 4.433 4.485 -0.052 RESID 214 (F): CA 57.261 57.261 57.918 -0.657 RESID 214 (F): CB 39.163 39.163 39.099 0.064 RESID 216 (H): C 173.710 173.710 174.480 -0.770 RESID 216 (H): CA 55.699 55.699 55.777 -0.078 RESID 216 (H): CB 30.267 30.267 27.879 2.388 RESID 217 (N): N 125.295 125.295 119.643 5.652 RESID 217 (N): HA 4.392 4.392 4.594 -0.202 RESID 217 (N): C 176.190 176.190 175.746 0.444 RESID 217 (N): CA 54.567 54.567 53.468 1.099 RESID 217 (N): CB 40.400 40.400 38.146 2.254 RESID 218 (S): N 115.420 115.420 114.179 1.241 RESID 218 (S): HA 4.155 4.155 4.142 0.013 RESID 218 (S): CA 58.189 58.189 59.630 -1.442 RESID 218 (S): CB 63.538 63.538 63.327 0.211 N HA C CA CB H RESID 3 (F): 1.405 0.018 0.191 -1.139 -0.563 ----- RESID 4 (K): -2.107 -0.206 0.543 -0.120 -1.545 ----- RESID 5 (A): 0.756 -0.013 0.857 -0.564 -0.381 ----- RESID 6 (I): 3.614 -0.444 1.240 2.114 0.852 ----- RESID 7 (A): 1.267 -0.320 -0.255 -0.372 -2.460 ----- RESID 8 (Q): -1.469 0.453 0.131 -0.298 -0.779 ----- RESID 9 (Q): 3.261 -0.217 1.305 0.720 -0.997 ----- RESID 10 (T): 1.992 -0.741 -0.494 1.019 -1.860 ----- RESID 11 (A): -0.054 -0.071 1.254 -0.558 -0.652 ----- RESID 12 (Q): -0.080 -0.285 1.850 0.411 -0.578 ----- RESID 13 (E): 1.659 -0.366 0.209 0.557 -1.650 ----- RESID 14 (V): -0.362 -0.924 -0.116 1.575 -1.492 ----- RESID 15 (L): 0.959 -0.560 1.049 1.141 -0.759 ----- RESID 16 (G): -1.829 ----- 2.405 -0.069 ----- ----- RESID 17 (Y): 4.225 0.447 0.868 -2.810 -3.358 ----- RESID 18 (N): -2.249 -0.471 -0.529 0.743 1.433 ----- RESID 19 (R): -0.584 -0.346 0.024 0.271 -0.553 ----- RESID 20 (D): -0.659 -0.064 2.565 -0.614 -2.661 ----- RESID 21 (T): 0.116 0.720 2.270 0.859 -1.569 ----- RESID 22 (S): -0.450 0.479 -0.288 0.512 0.980 ----- RESID 23 (G): -1.932 ----- 0.595 0.999 ----- ----- RESID 24 (W): -2.147 -0.759 0.844 3.315 -0.481 ----- RESID 25 (K): 5.723 -0.021 1.798 -1.792 -1.802 ----- RESID 26 (V): -0.441 -0.088 1.111 1.355 -0.930 ----- RESID 27 (V): -4.179 0.309 1.268 -0.852 -0.000 ----- RESID 28 (K): 0.865 -0.170 -0.816 1.085 0.707 ----- RESID 29 (T): 5.627 0.072 0.463 -0.409 -1.266 ----- RESID 30 (S): 2.464 0.122 -0.221 -0.926 0.746 ----- RESID 31 (K): 6.819 0.406 ----- -0.599 -1.019 ----- RESID 32 (K): ----- -0.619 1.892 -0.109 -4.421 ----- RESID 33 (I): 10.165 -0.522 1.254 0.370 -3.204 ----- RESID 34 (T): 0.592 0.069 0.249 -0.142 0.136 ----- RESID 35 (V): 1.389 -0.375 -0.045 1.306 1.335 ----- RESID 36 (S): 1.231 1.253 -0.992 -0.196 3.376 ----- RESID 37 (S): -6.495 0.434 -0.942 0.621 3.374 ----- RESID 38 (K): -7.866 -0.452 -0.809 -0.940 1.292 ----- RESID 39 (A): 0.249 -0.549 2.512 1.298 -4.061 ----- RESID 40 (S): -2.015 -0.628 0.338 0.737 -1.539 ----- RESID 41 (R): -1.146 0.138 0.467 -1.437 -0.151 ----- RESID 42 (K): -0.186 0.463 -2.087 -3.662 0.198 ----- RESID 43 (F): -0.449 0.088 -1.552 -5.281 -1.415 ----- RESID 44 (H): -0.739 -0.265 -0.355 -1.166 -2.350 ----- RESID 45 (G): 1.499 ----- -1.077 -0.907 ----- ----- RESID 46 (N): 1.010 -0.003 -1.089 0.935 0.022 ----- RESID 47 (L): 0.475 -0.056 -0.080 -0.862 -2.293 ----- RESID 48 (Y): 0.598 0.349 0.174 0.890 1.371 ----- RESID 49 (R): -4.145 0.688 0.531 -1.726 2.094 ----- RESID 50 (V): 2.400 0.861 -0.030 -1.635 -0.087 ----- RESID 51 (E): -4.812 0.032 0.220 -0.020 -0.092 ----- RESID 52 (G): -1.592 ----- -1.903 -1.111 ----- ----- RESID 53 (I): -4.508 0.267 1.108 -2.787 -0.381 ----- RESID 54 (I): -1.199 0.113 ----- -3.106 0.459 ----- RESID 55 (P): ----- ----- -1.802 -0.912 -2.968 ----- RESID 56 (E): 2.701 0.097 -0.261 -0.185 1.323 ----- RESID 57 (S): 4.178 -0.749 ----- 1.542 -1.495 ----- RESID 58 (P): ----- ----- 2.327 0.203 -1.342 ----- RESID 59 (A): 0.223 0.460 0.169 -0.129 -0.240 ----- RESID 60 (K): 0.731 -0.204 0.197 -0.248 -0.597 ----- RESID 61 (L): 0.326 -0.020 -0.920 -1.321 -0.859 ----- RESID 62 (S): 0.516 -0.136 -0.107 0.210 0.521 ----- RESID 63 (D): 0.717 -0.039 0.438 1.899 0.196 ----- RESID 64 (F): 3.512 -0.661 -0.108 1.574 0.352 ----- RESID 65 (L): -0.099 -0.096 -0.640 0.916 0.985 ----- RESID 66 (Y): 0.574 0.432 0.438 -1.420 2.205 ----- RESID 67 (Q): 2.595 0.061 2.984 -0.372 -1.839 ----- RESID 68 (T): -3.271 0.130 3.080 1.988 0.464 ----- RESID 69 (G): 0.237 ----- 0.703 1.225 ----- ----- RESID 70 (D): 2.088 -0.005 -0.008 -1.171 0.591 ----- RESID 71 (R): 2.533 1.752 0.667 -1.341 0.338 ----- RESID 72 (I): -1.139 -0.601 1.460 1.884 -0.452 ----- RESID 73 (T): -1.232 -0.307 -0.847 0.060 -1.674 ----- RESID 74 (W): -6.050 -0.186 0.875 -1.166 0.589 ----- RESID 75 (D): 3.267 -0.371 -1.474 -2.223 -4.459 ----- RESID 76 (K): 5.066 -0.497 0.776 -0.451 -3.283 ----- RESID 77 (S): 0.033 -0.567 0.094 1.427 -2.059 ----- RESID 78 (L): -1.998 0.021 -0.178 -0.503 0.648 ----- RESID 79 (Q): 0.963 -0.097 0.798 -0.360 -0.574 ----- RESID 80 (V): 1.873 -0.286 -0.133 0.133 1.766 ----- RESID 81 (Y): 3.296 -0.356 -1.308 1.833 -3.227 ----- RESID 82 (N): -4.257 -0.049 0.273 -2.145 -1.057 ----- RESID 83 (M): -0.185 0.225 -0.718 1.239 -0.086 ----- RESID 84 (V): -3.077 0.395 -1.012 -2.589 -0.047 ----- RESID 85 (H): -1.909 -0.252 -1.283 2.259 2.189 ----- RESID 86 (R): 2.298 -0.101 -1.618 0.341 -0.997 ----- RESID 87 (I): 5.200 0.060 -1.164 1.380 0.536 ----- RESID 88 (D): -2.310 -0.287 ----- 0.363 -3.149 ----- RESID 89 (S): ----- -0.209 0.738 0.908 -0.132 ----- RESID 90 (D): 6.005 0.175 0.896 2.070 2.643 ----- RESID 91 (T): -0.872 0.706 2.101 -0.302 -1.778 ----- RESID 92 (F): -0.354 -0.153 -3.233 0.239 -2.433 ----- RESID 93 (I): 0.058 0.187 -0.142 -1.654 -4.096 ----- RESID 94 (C): 5.534 0.211 -1.331 -0.328 2.005 ----- RESID 95 (H): 1.875 0.365 -0.461 -1.530 4.601 ----- RESID 96 (T): -0.761 0.139 0.597 -0.248 0.814 ----- RESID 97 (I): -6.626 0.036 0.803 0.486 4.013 ----- RESID 98 (T): -5.549 -0.025 0.099 0.489 0.555 ----- RESID 99 (Q): -9.560 -0.135 0.269 -1.056 -1.840 ----- RESID 100 (S): -1.973 -0.337 0.085 0.104 2.150 ----- RESID 101 (F): -4.984 0.268 1.348 -2.431 1.523 ----- RESID 102 (A): -5.695 -0.306 2.469 0.202 -1.688 ----- RESID 103 (V): 3.533 0.099 -0.789 -1.545 0.360 ----- RESID 104 (G): 4.272 ----- -0.909 -0.057 ----- ----- RESID 105 (S): -0.566 -0.235 -0.640 -1.266 -0.781 ----- RESID 106 (I): 1.406 -0.056 0.281 0.187 -1.946 ----- RESID 107 (S): 4.796 -0.270 ----- 1.888 -1.189 ----- RESID 108 (P): ----- -0.051 -6.292 0.596 -0.623 ----- RESID 109 (R): 2.535 -0.759 0.782 -2.555 1.738 ----- RESID 110 (D): -3.989 0.491 -1.735 -2.630 2.657 ----- RESID 111 (F): -15.274 -0.065 1.590 -0.978 2.425 ----- RESID 112 (I): -5.153 -0.233 -0.306 -1.205 -0.462 ----- RESID 113 (D): -3.016 0.391 -1.693 -1.040 1.402 ----- RESID 114 (L): -3.618 -0.149 -0.987 -1.694 1.061 ----- RESID 115 (V): 3.259 -0.671 -0.141 2.049 -2.159 ----- RESID 116 (Y): -3.528 0.865 -0.241 -1.645 1.778 ----- RESID 117 (I): -3.937 0.397 ----- -3.141 3.277 ----- RESID 118 (K): ----- -0.605 -1.610 -0.205 -0.884 ----- RESID 119 (R): 0.216 -0.288 0.169 0.125 -0.709 ----- RESID 120 (Y): -4.115 0.061 0.179 -0.114 1.950 ----- RESID 121 (E): -7.958 0.185 -0.425 -1.121 0.935 ----- RESID 122 (G): -2.746 ----- 1.249 0.362 ----- ----- RESID 123 (N): -3.816 -0.534 -1.493 0.553 -4.176 ----- RESID 124 (M): -2.430 0.151 -0.075 -1.855 -3.429 ----- RESID 125 (N): 2.109 0.094 -0.566 -1.605 2.412 ----- RESID 126 (I): -3.614 0.008 1.991 1.157 -0.875 ----- RESID 127 (I): 5.807 -0.290 0.069 0.973 0.899 ----- RESID 128 (S): -1.260 0.678 -1.774 -0.825 2.362 ----- RESID 129 (S): -8.630 0.111 -1.368 -1.318 0.177 ----- RESID 130 (K): -7.402 -0.732 -1.568 0.526 -0.131 ----- RESID 131 (S): 0.965 0.056 -1.958 0.381 1.618 ----- RESID 132 (V): -13.810 0.419 -0.702 -2.886 1.562 ----- RESID 133 (D): -8.708 -0.203 -0.508 0.482 1.622 ----- RESID 134 (F): 4.165 0.070 ----- 0.022 3.362 ----- RESID 135 (P): ----- -0.003 -0.320 0.051 -0.166 ----- RESID 136 (E): -2.556 -0.200 -0.578 1.398 -0.230 ----- RESID 137 (Y): 0.306 -0.025 ----- -0.384 -0.863 ----- RESID 139 (P): ----- -0.376 0.253 0.963 -2.083 ----- RESID 140 (S): 7.092 -0.004 -0.687 -1.644 0.844 ----- RESID 141 (S): -2.553 -0.434 -0.305 -1.593 -0.021 ----- RESID 142 (N): -1.528 -0.352 -1.525 0.023 -0.104 ----- RESID 143 (Y): -3.696 -0.178 -0.622 -2.865 3.553 ----- RESID 144 (I): -0.325 -0.569 -0.671 1.685 -2.165 ----- RESID 145 (R): -0.982 0.380 -0.548 -3.716 -3.039 ----- RESID 146 (G): 2.354 ----- -2.363 -1.913 ----- ----- RESID 147 (Y): -8.249 -0.111 -1.454 1.798 4.129 ----- RESID 148 (N): -0.852 0.046 0.321 -0.207 -1.355 ----- RESID 149 (H): -0.278 -0.079 ----- 0.826 -1.220 ----- RESID 150 (P): ----- -0.278 -2.089 0.960 -0.707 ----- RESID 151 (C): 2.365 0.112 -1.571 -0.295 -0.529 ----- RESID 152 (G): -2.992 ----- -0.651 0.397 ----- ----- RESID 153 (F): -3.752 0.420 0.769 -2.167 0.312 ----- RESID 154 (V): 0.440 0.026 2.224 2.131 -2.103 ----- RESID 155 (C): -2.167 0.122 -0.572 -0.658 1.415 ----- RESID 156 (S): -6.362 -0.164 ----- 1.797 -0.967 ----- RESID 157 (P): ----- 0.495 0.787 -1.160 -0.312 ----- RESID 158 (M): 0.656 -0.335 -1.066 1.890 -1.827 ----- RESID 159 (E): 7.207 -0.347 1.356 0.803 -0.989 ----- RESID 160 (E): -2.805 -0.505 0.224 2.115 0.346 ----- RESID 161 (N): -6.654 0.182 ----- -7.595 2.039 ----- RESID 162 (P): ----- -0.664 -0.134 -0.588 -0.300 ----- RESID 163 (A): 1.174 -0.201 0.070 -0.314 -2.936 ----- RESID 164 (Y): 1.314 0.208 1.547 -4.408 -2.575 ----- RESID 165 (S): -3.330 0.162 1.300 1.799 1.215 ----- RESID 166 (K): -3.079 -0.134 -0.653 1.379 0.037 ----- RESID 167 (L): -1.548 0.806 -0.271 -1.687 2.002 ----- RESID 168 (V): -1.437 -0.021 0.619 0.612 -0.619 ----- RESID 169 (M): -0.658 0.005 0.066 -1.254 -1.250 ----- RESID 170 (F): 1.166 0.362 0.978 -0.347 -0.793 ----- RESID 171 (V): 2.099 -0.295 -0.904 0.300 0.873 ----- RESID 172 (Q): 6.808 -1.651 -2.364 0.159 -0.033 ----- RESID 173 (T): 1.966 -0.763 -2.711 -1.283 1.998 ----- RESID 174 (E): 1.362 0.156 -1.986 -3.464 0.252 ----- RESID 175 (M): 9.299 0.976 0.765 0.423 1.612 ----- RESID 176 (R): -8.019 -0.199 -0.662 0.578 -2.752 ----- RESID 177 (G): 1.960 ----- ----- 2.017 ----- ----- RESID 178 (K): ----- -0.040 0.621 -0.663 0.736 ----- RESID 179 (L): 0.607 -0.745 0.347 0.601 -1.891 ----- RESID 180 (S): 5.092 0.105 ----- 0.370 -1.532 ----- RESID 182 (S): ----- -0.245 0.924 0.311 -0.134 ----- RESID 183 (I): 1.786 -0.118 1.496 0.878 -0.912 ----- RESID 184 (I): 1.019 0.024 -0.231 -1.484 0.010 ----- RESID 185 (E): 1.040 -0.287 0.904 -0.027 -0.059 ----- RESID 186 (K): -1.523 -0.187 -0.317 -0.379 -0.431 ----- RESID 187 (T): -4.347 -0.261 -1.386 -1.255 1.179 ----- RESID 188 (M): 0.689 -0.137 ----- -1.264 -0.389 ----- RESID 189 (P): ----- 0.328 -1.154 1.162 -0.531 ----- RESID 190 (S): -2.428 -0.402 0.272 0.782 -0.896 ----- RESID 191 (N): 0.871 0.080 1.194 0.646 -1.889 ----- RESID 192 (L): 2.222 -0.012 -0.319 -0.389 -2.243 ----- RESID 193 (V): 3.505 -0.239 0.314 0.797 0.036 ----- RESID 194 (N): -3.454 -0.106 -0.722 -0.589 -1.148 ----- RESID 195 (F): -1.110 0.155 -0.970 -0.049 -1.303 ----- RESID 196 (I): -1.046 -0.340 0.777 -2.056 -3.568 ----- RESID 197 (L): -2.768 -0.038 1.111 -0.111 -1.419 ----- RESID 198 (N): 1.440 0.128 0.896 -1.937 -1.078 ----- RESID 199 (A): 3.159 -0.018 -0.856 0.090 -2.398 ----- RESID 200 (K): -1.556 -0.454 -0.706 0.847 -0.186 ----- RESID 201 (D): -0.435 -0.042 1.309 0.110 -0.567 ----- RESID 202 (G): 1.791 ----- 0.398 0.761 ----- ----- RESID 203 (I): -0.198 -0.838 -0.069 -0.061 -1.632 ----- RESID 204 (K): 1.393 -0.371 -1.135 -0.805 -0.110 ----- RESID 205 (A): -3.726 0.224 -1.266 -2.832 0.551 ----- RESID 206 (H): 1.732 0.078 -3.153 -3.000 -0.081 ----- RESID 207 (R): 4.755 -0.213 -0.937 -2.384 -0.110 ----- RESID 208 (T): -1.065 -0.157 ----- -0.394 0.392 ----- RESID 209 (P): ----- ----- 0.597 -0.455 1.565 ----- RESID 210 (S): -0.395 -0.099 -0.606 -1.904 0.251 ----- RESID 211 (R): 2.039 -0.016 -1.388 -0.224 0.970 ----- RESID 212 (R): 2.393 -0.039 -0.688 -2.239 0.713 ----- RESID 213 (G): 1.712 ----- 0.828 0.402 ----- ----- RESID 214 (F): -2.748 -0.052 ----- -0.657 0.064 ----- RESID 216 (H): ----- ----- -0.770 -0.078 2.388 ----- RESID 217 (N): 5.652 -0.202 0.444 1.099 2.254 ----- RESID 218 (S): 1.241 0.013 ----- -1.442 0.211 ----- DATA CS_STAT_INFO N RMS: 3.764 ppm Count: 198 Average Difference: 0.331 +/- 3.759 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 207 Average Difference: 0.062 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 197 Average Difference: 0.069 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 214 Average Difference: 0.303 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 1.743 ppm Count: 202 Average Difference: 0.246 +/- 1.730 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 121.635 0.698 RESID 2 (D): HA 4.146 4.146 4.765 -0.619 RESID 2 (D): C 176.296 176.296 177.390 -1.094 RESID 2 (D): CA 52.151 52.151 55.027 -2.876 RESID 2 (D): CB 39.756 39.756 41.415 -1.659 RESID 3 (F): N 120.769 120.769 120.037 0.732 RESID 3 (F): HA 4.317 4.317 4.282 0.035 RESID 3 (F): C 177.588 177.588 177.801 -0.213 RESID 3 (F): CA 60.179 60.179 61.026 -0.847 RESID 3 (F): CB 38.549 38.549 38.989 -0.440 RESID 4 (K): N 118.096 118.096 120.313 -2.217 RESID 4 (K): HA 3.788 3.788 3.954 -0.166 RESID 4 (K): C 178.538 178.538 178.148 0.390 RESID 4 (K): CA 59.115 59.115 59.310 -0.195 RESID 4 (K): CB 30.555 30.555 32.010 -1.455 RESID 5 (A): N 121.928 121.928 120.218 1.710 RESID 5 (A): HA 4.018 4.018 4.053 -0.035 RESID 5 (A): C 180.822 180.822 179.668 1.154 RESID 5 (A): CA 54.422 54.422 54.776 -0.354 RESID 5 (A): CB 17.757 17.757 18.276 -0.519 RESID 6 (I): N 119.096 119.096 118.414 0.682 RESID 6 (I): HA 3.618 3.618 3.810 -0.192 RESID 6 (I): C 179.333 179.333 177.733 1.600 RESID 6 (I): CA 64.694 64.694 64.528 0.166 RESID 6 (I): CB 37.945 37.945 37.959 -0.014 RESID 7 (A): N 125.217 125.217 122.901 2.316 RESID 7 (A): HA 3.703 3.703 4.100 -0.397 RESID 7 (A): C 179.191 179.191 179.406 -0.215 RESID 7 (A): CA 54.860 54.860 55.143 -0.283 RESID 7 (A): CB 15.957 15.957 18.462 -2.505 RESID 8 (Q): N 115.811 115.811 116.720 -0.909 RESID 8 (Q): HA 3.837 3.837 3.483 0.354 RESID 8 (Q): C 178.863 178.863 178.427 0.436 RESID 8 (Q): CA 58.629 58.629 58.627 0.002 RESID 8 (Q): CB 27.625 27.625 28.285 -0.660 RESID 9 (Q): N 119.722 119.722 118.376 1.346 RESID 9 (Q): HA 3.991 3.991 4.233 -0.242 RESID 9 (Q): C 179.015 179.015 178.447 0.568 RESID 9 (Q): CA 58.499 58.499 58.075 0.424 RESID 9 (Q): CB 27.823 27.823 28.649 -0.827 RESID 10 (T): N 117.989 117.989 117.085 0.904 RESID 10 (T): HA 3.624 3.624 4.021 -0.397 RESID 10 (T): C 175.424 175.424 176.111 -0.687 RESID 10 (T): CA 66.689 66.689 66.763 -0.074 RESID 10 (T): CB 67.309 67.309 68.859 -1.550 RESID 11 (A): N 124.197 124.197 123.792 0.405 RESID 11 (A): HA 3.954 3.954 4.202 -0.247 RESID 11 (A): C 180.261 180.261 179.479 0.782 RESID 11 (A): CA 55.441 55.441 55.673 -0.232 RESID 11 (A): CB 17.787 17.787 18.382 -0.595 RESID 12 (Q): N 116.534 116.534 115.470 1.064 RESID 12 (Q): HA 3.894 3.894 4.272 -0.378 RESID 12 (Q): C 178.687 178.687 177.703 0.984 RESID 12 (Q): CA 58.094 58.094 57.769 0.325 RESID 12 (Q): CB 27.890 27.890 28.300 -0.411 RESID 13 (E): N 121.695 121.695 120.652 1.043 RESID 13 (E): HA 3.652 3.652 4.271 -0.619 RESID 13 (E): C 178.191 178.191 179.191 -1.000 RESID 13 (E): CA 58.995 58.995 58.770 0.225 RESID 13 (E): CB 28.219 28.219 29.703 -1.484 RESID 14 (V): N 119.210 119.210 121.037 -1.827 RESID 14 (V): HA 2.817 2.817 4.183 -1.366 RESID 14 (V): C 177.157 177.157 178.836 -1.679 RESID 14 (V): CA 65.978 65.978 66.003 -0.025 RESID 14 (V): CB 30.934 30.934 32.210 -1.276 RESID 15 (L): N 121.125 121.125 121.229 -0.104 RESID 15 (L): HA 3.663 3.663 4.284 -0.621 RESID 15 (L): C 179.097 179.097 177.974 1.123 RESID 15 (L): CA 57.935 57.935 57.088 0.847 RESID 15 (L): CB 40.898 40.898 41.985 -1.087 RESID 16 (G): N 104.873 104.873 105.411 -0.538 RESID 16 (G): C 177.490 177.490 175.940 1.550 RESID 16 (G): CA 46.669 46.669 46.902 -0.233 RESID 17 (Y): N 122.752 122.752 118.164 4.588 RESID 17 (Y): HA 4.587 4.587 4.349 0.238 RESID 17 (Y): C 178.789 178.789 176.285 2.504 RESID 17 (Y): CA 56.815 56.815 59.227 -2.412 RESID 17 (Y): CB 34.182 34.182 38.045 -3.863 RESID 18 (N): N 115.698 115.698 117.570 -1.872 RESID 18 (N): HA 4.481 4.481 4.669 -0.188 RESID 18 (N): C 175.851 175.851 176.378 -0.527 RESID 18 (N): CA 55.948 55.948 54.895 1.053 RESID 18 (N): CB 39.822 39.822 38.650 1.172 RESID 19 (R): N 114.982 114.982 116.227 -1.245 RESID 19 (R): HA 4.146 4.146 4.413 -0.267 RESID 19 (R): C 175.244 175.244 175.171 0.073 RESID 19 (R): CA 55.981 55.981 56.229 -0.248 RESID 19 (R): CB 30.491 30.491 30.450 0.041 RESID 20 (D): N 120.303 120.303 121.015 -0.712 RESID 20 (D): HA 4.684 4.684 4.499 0.185 RESID 20 (D): C 176.870 176.870 174.477 2.393 RESID 20 (D): CA 52.969 52.969 53.986 -1.016 RESID 20 (D): CB 39.905 39.905 40.540 -0.635 RESID 21 (T): N 116.502 116.502 116.120 0.382 RESID 21 (T): HA 4.667 4.667 3.692 0.975 RESID 21 (T): C 175.068 175.068 172.908 2.160 RESID 21 (T): CA 61.135 61.135 60.196 0.939 RESID 21 (T): CB 68.622 68.622 69.225 -0.603 RESID 22 (S): N 119.005 119.005 119.684 -0.679 RESID 22 (S): HA 4.865 4.865 4.353 0.512 RESID 22 (S): C 173.891 173.891 174.632 -0.741 RESID 22 (S): CA 57.432 57.432 56.829 0.603 RESID 22 (S): CB 65.304 65.304 64.420 0.884 RESID 23 (G): N 109.247 109.247 111.210 -1.963 RESID 23 (G): C 174.150 174.150 173.804 0.346 RESID 23 (G): CA 45.737 45.737 44.641 1.096 RESID 24 (W): N 120.504 120.504 121.765 -1.261 RESID 24 (W): HA 4.270 4.270 4.949 -0.679 RESID 24 (W): C 176.024 176.024 174.547 1.477 RESID 24 (W): CA 56.522 56.522 53.128 3.394 RESID 24 (W): CB 29.949 29.949 30.069 -0.120 RESID 25 (K): N 124.399 124.399 119.057 5.342 RESID 25 (K): HA 4.502 4.502 4.538 -0.036 RESID 25 (K): C 176.084 176.084 174.610 1.474 RESID 25 (K): CA 54.223 54.223 55.940 -1.717 RESID 25 (K): CB 33.853 33.853 34.840 -0.987 RESID 26 (V): N 126.821 126.821 127.308 -0.487 RESID 26 (V): HA 3.973 3.973 3.986 -0.013 RESID 26 (V): C 176.604 176.604 174.920 1.684 RESID 26 (V): CA 64.412 64.412 63.823 0.589 RESID 26 (V): CB 31.115 31.115 31.868 -0.753 RESID 27 (V): N 124.356 124.356 128.172 -3.816 RESID 27 (V): HA 4.462 4.462 4.070 0.392 RESID 27 (V): C 175.963 175.963 175.344 0.619 RESID 27 (V): CA 61.863 61.863 62.154 -0.291 RESID 27 (V): CB 33.011 33.011 32.205 0.806 RESID 28 (K): N 120.454 120.454 120.193 0.261 RESID 28 (K): HA 4.407 4.407 4.596 -0.189 RESID 28 (K): C 173.212 173.212 173.984 -0.772 RESID 28 (K): CA 56.598 56.598 55.724 0.874 RESID 28 (K): CB 35.983 35.983 34.921 1.062 RESID 29 (T): N 120.504 120.504 116.484 4.020 RESID 29 (T): HA 5.244 5.244 5.396 -0.152 RESID 29 (T): C 174.018 174.018 173.694 0.324 RESID 29 (T): CA 59.868 59.868 59.916 -0.048 RESID 29 (T): CB 70.256 70.256 71.486 -1.230 RESID 30 (S): N 120.172 120.172 120.611 -0.439 RESID 30 (S): HA 4.659 4.659 4.555 0.104 RESID 30 (S): C 173.559 173.559 174.011 -0.452 RESID 30 (S): CA 57.151 57.151 59.284 -2.133 RESID 30 (S): CB 64.401 64.401 65.036 -0.635 RESID 31 (K): N 124.389 124.389 121.738 2.651 RESID 31 (K): HA 4.402 4.402 4.503 -0.101 RESID 31 (K): CA 57.077 57.077 56.743 0.334 RESID 31 (K): CB 29.046 29.046 33.205 -4.159 RESID 32 (K): HA 3.746 3.746 4.023 -0.277 RESID 32 (K): C 175.741 175.741 173.853 1.888 RESID 32 (K): CA 57.253 57.253 57.618 -0.365 RESID 32 (K): CB 29.089 29.089 32.075 -2.986 RESID 33 (I): N 124.429 124.429 111.968 12.461 RESID 33 (I): HA 4.664 4.664 5.158 -0.494 RESID 33 (I): C 175.558 175.558 174.298 1.260 RESID 33 (I): CA 59.961 59.961 59.316 0.645 RESID 33 (I): CB 38.530 38.530 41.718 -3.188 RESID 34 (T): N 120.542 120.542 121.167 -0.625 RESID 34 (T): HA 4.946 4.946 4.757 0.189 RESID 34 (T): C 173.716 173.716 173.534 0.182 RESID 34 (T): CA 61.772 61.772 61.871 -0.099 RESID 34 (T): CB 70.808 70.808 70.699 0.109 RESID 35 (V): N 127.355 127.355 129.959 -2.604 RESID 35 (V): HA 4.914 4.914 4.646 0.268 RESID 35 (V): C 174.900 174.900 175.064 -0.164 RESID 35 (V): CA 60.669 60.669 60.823 -0.154 RESID 35 (V): CB 33.014 33.014 31.299 1.715 RESID 36 (S): N 123.669 123.669 123.887 -0.218 RESID 36 (S): HA 5.852 5.852 4.756 1.096 RESID 36 (S): C 172.609 172.609 173.316 -0.707 RESID 36 (S): CA 56.620 56.620 56.506 0.114 RESID 36 (S): CB 66.104 66.104 63.783 2.321 RESID 37 (S): N 115.683 115.683 119.453 -3.770 RESID 37 (S): HA 5.822 5.822 5.453 0.369 RESID 37 (S): C 173.183 173.183 173.226 -0.043 RESID 37 (S): CA 56.845 56.845 56.551 0.294 RESID 37 (S): CB 67.888 67.888 65.222 2.666 RESID 38 (K): N 117.976 117.976 123.533 -5.557 RESID 38 (K): HA 4.290 4.290 4.673 -0.383 RESID 38 (K): C 173.875 173.875 174.627 -0.752 RESID 38 (K): CA 54.917 54.917 53.993 0.924 RESID 38 (K): CB 34.697 34.697 35.803 -1.106 RESID 39 (A): N 122.788 122.788 124.091 -1.303 RESID 39 (A): HA 4.139 4.139 4.313 -0.174 RESID 39 (A): C 178.207 178.207 177.576 0.631 RESID 39 (A): CA 52.492 52.492 52.848 -0.356 RESID 39 (A): CB 17.512 17.512 18.602 -1.090 RESID 40 (S): N 115.317 115.317 121.488 -6.171 RESID 40 (S): HA 3.991 3.991 4.293 -0.302 RESID 40 (S): C 175.788 175.788 175.504 0.284 RESID 40 (S): CA 57.766 57.766 59.515 -1.749 RESID 40 (S): CB 62.928 62.928 63.709 -0.781 RESID 41 (R): N 124.352 124.352 116.870 7.482 RESID 41 (R): HA 4.332 4.332 3.990 0.342 RESID 41 (R): C 176.820 176.820 175.924 0.896 RESID 41 (R): CA 55.609 55.609 58.033 -2.424 RESID 41 (R): CB 29.732 29.732 28.521 1.211 RESID 42 (K): N 117.484 117.484 118.515 -1.031 RESID 42 (K): HA 4.138 4.138 4.474 -0.336 RESID 42 (K): C 174.695 174.695 175.815 -1.120 RESID 42 (K): CA 54.752 54.752 56.466 -1.714 RESID 42 (K): CB 32.317 32.317 32.754 -0.437 RESID 43 (F): N 115.567 115.567 114.677 0.890 RESID 43 (F): HA 4.480 4.480 4.742 -0.262 RESID 43 (F): C 172.238 172.238 174.077 -1.839 RESID 43 (F): CA 54.147 54.147 55.730 -1.583 RESID 43 (F): CB 38.506 38.506 39.709 -1.204 RESID 44 (H): N 118.366 118.366 118.284 0.082 RESID 44 (H): HA 4.657 4.657 4.894 -0.237 RESID 44 (H): C 173.209 173.209 174.095 -0.886 RESID 44 (H): CA 54.180 54.180 55.126 -0.946 RESID 44 (H): CB 27.387 27.387 27.750 -0.363 RESID 45 (G): N 113.131 113.131 111.647 1.484 RESID 45 (G): C 170.998 170.998 172.069 -1.071 RESID 45 (G): CA 44.204 44.204 44.935 -0.731 RESID 46 (N): N 117.871 117.871 117.526 0.345 RESID 46 (N): HA 4.936 4.936 4.960 -0.024 RESID 46 (N): C 172.941 172.941 173.930 -0.989 RESID 46 (N): CA 52.825 52.825 51.988 0.837 RESID 46 (N): CB 40.700 40.700 40.946 -0.246 RESID 47 (L): N 122.499 122.499 122.543 -0.044 RESID 47 (L): HA 4.798 4.798 4.901 -0.103 RESID 47 (L): C 174.649 174.649 174.497 0.152 RESID 47 (L): CA 53.634 53.634 53.916 -0.283 RESID 47 (L): CB 42.959 42.959 45.757 -2.798 RESID 48 (Y): N 123.099 123.099 121.353 1.746 RESID 48 (Y): HA 5.307 5.307 5.579 -0.272 RESID 48 (Y): C 174.407 174.407 174.466 -0.059 RESID 48 (Y): CA 57.407 57.407 56.435 0.972 RESID 48 (Y): CB 42.205 42.205 41.922 0.283 RESID 49 (R): N 121.786 121.786 125.130 -3.344 RESID 49 (R): HA 4.892 4.892 5.155 -0.263 RESID 49 (R): C 174.594 174.594 173.899 0.695 RESID 49 (R): CA 53.395 53.395 54.926 -1.531 RESID 49 (R): CB 33.130 33.130 32.971 0.159 RESID 50 (V): N 129.112 129.112 126.199 2.913 RESID 50 (V): HA 5.176 5.176 4.787 0.389 RESID 50 (V): C 173.153 173.153 173.452 -0.299 RESID 50 (V): CA 59.039 59.039 60.420 -1.381 RESID 50 (V): CB 33.643 33.643 35.002 -1.359 RESID 51 (E): N 125.509 125.509 129.897 -4.388 RESID 51 (E): HA 5.616 5.616 5.644 -0.028 RESID 51 (E): C 174.947 174.947 174.672 0.275 RESID 51 (E): CA 53.530 53.530 53.871 -0.341 RESID 51 (E): CB 34.069 34.069 34.333 -0.264 RESID 52 (G): N 108.717 108.717 110.044 -1.327 RESID 52 (G): C 170.020 170.020 171.929 -1.909 RESID 52 (G): CA 44.267 44.267 45.481 -1.214 RESID 53 (I): N 119.599 119.599 123.661 -4.062 RESID 53 (I): HA 4.916 4.916 4.872 0.044 RESID 53 (I): C 176.261 176.261 175.624 0.637 RESID 53 (I): CA 58.666 58.666 61.386 -2.720 RESID 53 (I): CB 38.514 38.514 38.780 -0.266 RESID 54 (I): N 126.831 126.831 128.015 -1.184 RESID 54 (I): HA 4.562 4.562 4.461 0.101 RESID 54 (I): CA 54.774 54.774 58.494 -3.720 RESID 54 (I): CB 39.352 39.352 38.801 0.551 RESID 55 (P): C 173.631 173.631 175.711 -2.080 RESID 55 (P): CA 62.024 62.024 62.633 -0.609 RESID 55 (P): CB 26.734 26.734 29.982 -3.248 RESID 56 (E): N 122.765 122.765 120.125 2.640 RESID 56 (E): HA 4.528 4.528 4.453 0.075 RESID 56 (E): C 174.166 174.166 174.788 -0.622 RESID 56 (E): CA 53.885 53.885 53.991 -0.106 RESID 56 (E): CB 33.707 33.707 33.014 0.693 RESID 57 (S): N 119.748 119.748 116.954 2.794 RESID 57 (S): HA 4.144 4.144 5.119 -0.975 RESID 57 (S): CA 56.583 56.583 56.583 -0.000 RESID 57 (S): CB 62.633 62.633 62.919 -0.286 RESID 58 (P): C 179.614 179.614 177.751 1.863 RESID 58 (P): CA 65.360 65.360 65.088 0.272 RESID 58 (P): CB 30.461 30.461 31.357 -0.896 RESID 59 (A): N 120.864 120.864 120.346 0.518 RESID 59 (A): HA 4.519 4.519 4.044 0.475 RESID 59 (A): C 179.421 179.421 179.384 0.037 RESID 59 (A): CA 54.970 54.970 54.667 0.303 RESID 59 (A): CB 18.206 18.206 18.342 -0.136 RESID 60 (K): N 119.663 119.663 119.331 0.332 RESID 60 (K): HA 3.876 3.876 4.027 -0.151 RESID 60 (K): C 179.075 179.075 178.858 0.217 RESID 60 (K): CA 58.527 58.527 58.224 0.303 RESID 60 (K): CB 31.790 31.790 31.681 0.109 RESID 61 (L): N 120.274 120.274 119.797 0.477 RESID 61 (L): HA 4.395 4.395 4.434 -0.039 RESID 61 (L): C 177.429 177.429 178.617 -1.188 RESID 61 (L): CA 56.969 56.969 58.686 -1.717 RESID 61 (L): CB 41.168 41.168 41.663 -0.495 RESID 62 (S): N 112.635 112.635 112.200 0.435 RESID 62 (S): HA 3.967 3.967 4.068 -0.101 RESID 62 (S): C 175.145 175.145 175.636 -0.491 RESID 62 (S): CA 61.731 61.731 60.507 1.224 RESID 62 (S): CB 63.288 63.288 62.621 0.667 RESID 63 (D): N 121.374 121.374 121.544 -0.170 RESID 63 (D): HA 4.393 4.393 4.350 0.043 RESID 63 (D): C 177.564 177.564 178.712 -1.148 RESID 63 (D): CA 57.802 57.802 56.845 0.957 RESID 63 (D): CB 41.339 41.339 41.044 0.295 RESID 64 (F): N 119.423 119.423 117.863 1.560 RESID 64 (F): HA 3.864 3.864 4.763 -0.899 RESID 64 (F): C 176.624 176.624 176.911 -0.287 RESID 64 (F): CA 60.486 60.486 59.980 0.506 RESID 64 (F): CB 39.444 39.444 39.175 0.269 RESID 65 (L): N 115.895 115.895 116.461 -0.566 RESID 65 (L): HA 3.881 3.881 4.002 -0.121 RESID 65 (L): C 177.118 177.118 178.668 -1.550 RESID 65 (L): CA 55.675 55.675 55.389 0.286 RESID 65 (L): CB 42.014 42.014 41.054 0.960 RESID 66 (Y): N 120.553 120.553 122.072 -1.519 RESID 66 (Y): HA 4.283 4.283 3.838 0.445 RESID 66 (Y): C 176.452 176.452 176.446 0.006 RESID 66 (Y): CA 59.331 59.331 61.230 -1.899 RESID 66 (Y): CB 40.722 40.722 38.273 2.449 RESID 67 (Q): N 115.881 115.881 112.471 3.410 RESID 67 (Q): HA 3.934 3.934 3.982 -0.048 RESID 67 (Q): C 177.130 177.130 174.484 2.646 RESID 67 (Q): CA 55.503 55.503 56.337 -0.834 RESID 67 (Q): CB 27.959 27.959 28.592 -0.633 RESID 68 (T): N 110.296 110.296 113.525 -3.229 RESID 68 (T): HA 4.292 4.292 4.068 0.224 RESID 68 (T): C 177.759 177.759 173.663 4.096 RESID 68 (T): CA 62.585 62.585 61.717 0.868 RESID 68 (T): CB 68.860 68.860 67.969 0.891 RESID 69 (G): N 109.779 109.779 108.185 1.594 RESID 69 (G): C 174.517 174.517 173.159 1.358 RESID 69 (G): CA 47.352 47.352 44.683 2.669 RESID 70 (D): N 117.895 117.895 118.810 -0.915 RESID 70 (D): HA 4.838 4.838 4.643 0.195 RESID 70 (D): C 176.997 176.997 176.437 0.560 RESID 70 (D): CA 53.570 53.570 55.190 -1.620 RESID 70 (D): CB 41.634 41.634 41.456 0.178 RESID 71 (R): N 122.868 122.868 120.284 2.584 RESID 71 (R): HA 4.875 4.875 3.416 1.459 RESID 71 (R): C 176.407 176.407 175.486 0.921 RESID 71 (R): CA 57.751 57.751 58.073 -0.322 RESID 71 (R): CB 29.873 29.873 29.471 0.401 RESID 72 (I): N 108.545 108.545 112.080 -3.535 RESID 72 (I): HA 3.631 3.631 4.191 -0.560 RESID 72 (I): C 176.399 176.399 175.446 0.953 RESID 72 (I): CA 61.770 61.770 60.547 1.223 RESID 72 (I): CB 36.540 36.540 37.328 -0.788 RESID 73 (T): N 114.002 114.002 114.727 -0.725 RESID 73 (T): HA 3.919 3.919 4.271 -0.352 RESID 73 (T): C 174.606 174.606 175.892 -1.286 RESID 73 (T): CA 64.444 64.444 66.091 -1.647 RESID 73 (T): CB 68.375 68.375 70.239 -1.863 RESID 74 (W): N 114.518 114.518 118.613 -4.095 RESID 74 (W): HA 4.808 4.808 5.204 -0.396 RESID 74 (W): C 175.546 175.546 174.997 0.549 RESID 74 (W): CA 54.686 54.686 56.292 -1.606 RESID 74 (W): CB 30.692 30.692 29.995 0.697 RESID 75 (D): N 123.005 123.005 122.514 0.491 RESID 75 (D): HA 4.153 4.153 4.526 -0.373 RESID 75 (D): C 175.117 175.117 176.681 -1.564 RESID 75 (D): CA 52.234 52.234 54.946 -2.712 RESID 75 (D): CB 37.218 37.218 42.980 -5.762 RESID 76 (K): N 120.168 120.168 117.845 2.323 RESID 76 (K): HA 4.135 4.135 4.512 -0.377 RESID 76 (K): C 176.794 176.794 176.707 0.087 RESID 76 (K): CA 55.499 55.499 56.550 -1.051 RESID 76 (K): CB 31.013 31.013 33.508 -2.495 RESID 77 (S): N 114.046 114.046 115.204 -1.158 RESID 77 (S): HA 4.265 4.265 4.734 -0.469 RESID 77 (S): C 173.582 173.582 173.689 -0.107 RESID 77 (S): CA 59.743 59.743 58.196 1.548 RESID 77 (S): CB 63.740 63.740 65.209 -1.468 RESID 78 (L): N 119.968 119.968 121.356 -1.388 RESID 78 (L): HA 4.667 4.667 4.441 0.226 RESID 78 (L): C 175.475 175.475 176.025 -0.550 RESID 78 (L): CA 53.478 53.478 54.406 -0.928 RESID 78 (L): CB 44.631 44.631 43.586 1.045 RESID 79 (Q): N 115.931 115.931 116.134 -0.203 RESID 79 (Q): HA 4.392 4.392 4.506 -0.114 RESID 79 (Q): C 175.220 175.220 175.000 0.220 RESID 79 (Q): CA 56.317 56.317 55.778 0.539 RESID 79 (Q): CB 31.409 31.409 32.162 -0.753 RESID 80 (V): N 118.138 118.138 118.644 -0.506 RESID 80 (V): HA 3.987 3.987 4.224 -0.237 RESID 80 (V): C 173.205 173.205 173.946 -0.741 RESID 80 (V): CA 61.277 61.277 61.280 -0.003 RESID 80 (V): CB 37.170 37.170 34.187 2.983 RESID 81 (Y): N 128.849 128.849 125.422 3.427 RESID 81 (Y): HA 4.662 4.662 4.584 0.078 RESID 81 (Y): C 172.310 172.310 174.268 -1.958 RESID 81 (Y): CA 58.316 58.316 56.135 2.181 RESID 81 (Y): CB 38.789 38.789 39.828 -1.039 RESID 82 (N): N 121.701 121.701 122.434 -0.733 RESID 82 (N): HA 5.040 5.040 4.844 0.196 RESID 82 (N): C 173.823 173.823 173.971 -0.148 RESID 82 (N): CA 50.592 50.592 53.072 -2.479 RESID 82 (N): CB 41.113 41.113 40.498 0.615 RESID 83 (M): N 124.666 124.666 127.462 -2.796 RESID 83 (M): HA 4.677 4.677 4.350 0.327 RESID 83 (M): C 175.280 175.280 176.307 -1.027 RESID 83 (M): CA 55.918 55.918 56.636 -0.718 RESID 83 (M): CB 31.103 31.103 31.742 -0.639 RESID 84 (V): N 120.486 120.486 119.912 0.574 RESID 84 (V): HA 4.378 4.378 4.257 0.121 RESID 84 (V): C 175.646 175.646 175.948 -0.302 RESID 84 (V): CA 61.463 61.463 62.816 -1.353 RESID 84 (V): CB 32.106 32.106 32.505 -0.399 RESID 85 (H): N 119.123 119.123 121.186 -2.063 RESID 85 (H): HA 4.504 4.504 4.620 -0.116 RESID 85 (H): C 172.377 172.377 173.900 -1.523 RESID 85 (H): CA 56.983 56.983 54.671 2.312 RESID 85 (H): CB 32.759 32.759 29.498 3.261 RESID 86 (R): N 130.951 130.951 128.432 2.519 RESID 86 (R): HA 4.284 4.284 4.213 0.071 RESID 86 (R): C 174.136 174.136 176.113 -1.977 RESID 86 (R): CA 55.936 55.936 55.475 0.461 RESID 86 (R): CB 29.547 29.547 30.112 -0.565 RESID 87 (I): N 128.363 128.363 121.604 6.759 RESID 87 (I): HA 3.873 3.873 3.631 0.242 RESID 87 (I): C 175.677 175.677 176.487 -0.810 RESID 87 (I): CA 63.172 63.172 61.540 1.632 RESID 87 (I): CB 38.594 38.594 37.657 0.937 RESID 88 (D): N 116.735 116.735 118.391 -1.656 RESID 88 (D): HA 4.514 4.514 4.720 -0.206 RESID 88 (D): CA 53.431 53.431 53.221 0.210 RESID 88 (D): CB 39.982 39.982 43.335 -3.353 RESID 89 (S): HA 4.165 4.165 4.331 -0.166 RESID 89 (S): C 174.905 174.905 173.787 1.118 RESID 89 (S): CA 61.560 61.560 59.940 1.620 RESID 89 (S): CB 63.238 63.238 63.210 0.028 RESID 90 (D): N 121.157 121.157 117.673 3.484 RESID 90 (D): HA 4.893 4.893 4.657 0.236 RESID 90 (D): C 174.653 174.653 173.815 0.838 RESID 90 (D): CA 54.794 54.794 53.438 1.355 RESID 90 (D): CB 43.415 43.415 41.964 1.451 RESID 91 (T): N 114.317 114.317 115.784 -1.467 RESID 91 (T): HA 5.866 5.866 4.934 0.932 RESID 91 (T): C 174.424 174.424 172.488 1.936 RESID 91 (T): CA 61.596 61.596 61.800 -0.204 RESID 91 (T): CB 68.970 68.970 70.111 -1.141 RESID 92 (F): N 124.215 124.215 124.710 -0.495 RESID 92 (F): HA 4.934 4.934 4.802 0.132 RESID 92 (F): C 170.565 170.565 173.787 -3.222 RESID 92 (F): CA 56.119 56.119 55.937 0.182 RESID 92 (F): CB 41.015 41.015 42.969 -1.954 RESID 93 (I): N 118.597 118.597 118.384 0.213 RESID 93 (I): HA 4.807 4.807 4.836 -0.029 RESID 93 (I): C 174.565 174.565 174.910 -0.345 RESID 93 (I): CA 57.936 57.936 60.270 -2.334 RESID 93 (I): CB 36.938 36.938 40.586 -3.648 RESID 94 (C): N 130.103 130.103 126.596 3.507 RESID 94 (C): HA 5.034 5.034 4.662 0.372 RESID 94 (C): C 172.476 172.476 174.252 -1.776 RESID 94 (C): CA 55.248 55.248 58.311 -3.063 RESID 94 (C): CB 31.075 31.075 28.643 2.432 RESID 95 (H): N 128.284 128.284 127.631 0.653 RESID 95 (H): HA 5.569 5.569 5.260 0.309 RESID 95 (H): C 173.386 173.386 174.671 -1.285 RESID 95 (H): CA 52.498 52.498 54.644 -2.146 RESID 95 (H): CB 34.160 34.160 29.472 4.688 RESID 96 (T): N 124.458 124.458 122.308 2.150 RESID 96 (T): HA 4.827 4.827 4.609 0.218 RESID 96 (T): C 174.121 174.121 174.219 -0.098 RESID 96 (T): CA 61.040 61.040 62.717 -1.677 RESID 96 (T): CB 70.662 70.662 69.124 1.538 RESID 97 (I): N 122.996 122.996 130.698 -7.702 RESID 97 (I): HA 4.515 4.515 4.099 0.416 RESID 97 (I): C 177.083 177.083 175.388 1.695 RESID 97 (I): CA 60.245 60.245 61.500 -1.255 RESID 97 (I): CB 40.306 40.306 37.437 2.869 RESID 98 (T): N 120.193 120.193 124.708 -4.515 RESID 98 (T): HA 4.638 4.638 4.725 -0.087 RESID 98 (T): C 174.673 174.673 174.010 0.663 RESID 98 (T): CA 62.118 62.118 61.641 0.477 RESID 98 (T): CB 70.283 70.283 70.981 -0.698 RESID 99 (Q): N 116.025 116.025 124.907 -8.882 RESID 99 (Q): HA 4.285 4.285 4.522 -0.237 RESID 99 (Q): C 175.903 175.903 174.654 1.249 RESID 99 (Q): CA 55.308 55.308 55.327 -0.019 RESID 99 (Q): CB 28.375 28.375 30.916 -2.541 RESID 100 (S): N 115.526 115.526 115.265 0.261 RESID 100 (S): HA 4.198 4.198 4.587 -0.389 RESID 100 (S): C 174.014 174.014 173.692 0.322 RESID 100 (S): CA 58.264 58.264 58.137 0.127 RESID 100 (S): CB 63.736 63.736 62.965 0.771 RESID 101 (F): N 121.309 121.309 128.457 -7.148 RESID 101 (F): HA 4.681 4.681 4.514 0.167 RESID 101 (F): C 175.259 175.259 174.831 0.428 RESID 101 (F): CA 56.171 56.171 57.860 -1.689 RESID 101 (F): CB 40.649 40.649 41.528 -0.879 RESID 102 (A): N 123.242 123.242 130.328 -7.086 RESID 102 (A): HA 4.118 4.118 3.995 0.123 RESID 102 (A): C 178.263 178.263 177.102 1.161 RESID 102 (A): CA 52.884 52.884 52.251 0.633 RESID 102 (A): CB 17.814 17.814 17.842 -0.028 RESID 103 (V): N 119.609 119.609 117.084 2.525 RESID 103 (V): HA 3.634 3.634 4.293 -0.659 RESID 103 (V): C 176.103 176.103 176.304 -0.201 RESID 103 (V): CA 62.671 62.671 62.292 0.379 RESID 103 (V): CB 30.424 30.424 29.642 0.782 RESID 104 (G): N 110.018 110.018 110.579 -0.561 RESID 104 (G): C 174.127 174.127 175.393 -1.266 RESID 104 (G): CA 44.724 44.724 45.771 -1.047 RESID 105 (S): N 115.066 115.066 114.191 0.875 RESID 105 (S): HA 4.143 4.143 4.604 -0.461 RESID 105 (S): C 174.142 174.142 173.227 0.915 RESID 105 (S): CA 59.031 59.031 58.485 0.546 RESID 105 (S): CB 62.920 62.920 66.067 -3.147 RESID 106 (I): N 121.510 121.510 124.158 -2.648 RESID 106 (I): HA 4.144 4.144 4.322 -0.178 RESID 106 (I): C 175.253 175.253 174.344 0.909 RESID 106 (I): CA 60.849 60.849 60.629 0.220 RESID 106 (I): CB 38.332 38.332 38.192 0.140 RESID 107 (S): N 122.966 122.966 123.259 -0.293 RESID 107 (S): HA 4.490 4.490 4.623 -0.133 RESID 107 (S): CA 57.708 57.708 56.099 1.609 RESID 107 (S): CB 61.737 61.737 63.561 -1.824 RESID 108 (P): HA 4.453 4.453 4.409 0.044 RESID 108 (P): C 170.083 170.083 175.715 -5.632 RESID 108 (P): CA 64.208 64.208 64.131 0.077 RESID 108 (P): CB 31.576 31.576 32.219 -0.643 RESID 109 (R): N 125.119 125.119 123.678 1.441 RESID 109 (R): HA 3.884 3.884 4.685 -0.801 RESID 109 (R): C 175.759 175.759 174.247 1.512 RESID 109 (R): CA 52.507 52.507 55.029 -2.522 RESID 109 (R): CB 35.416 35.416 34.032 1.384 RESID 110 (D): N 116.862 116.862 127.248 -10.386 RESID 110 (D): HA 5.446 5.446 5.104 0.342 RESID 110 (D): C 173.021 173.021 174.947 -1.926 RESID 110 (D): CA 50.665 50.665 53.364 -2.700 RESID 110 (D): CB 45.168 45.168 42.575 2.592 RESID 111 (F): N 113.819 113.819 126.084 -12.265 RESID 111 (F): HA 4.794 4.794 4.784 0.010 RESID 111 (F): C 174.977 174.977 174.401 0.576 RESID 111 (F): CA 56.057 56.057 57.863 -1.806 RESID 111 (F): CB 43.518 43.518 42.233 1.285 RESID 112 (I): N 123.640 123.640 122.343 1.297 RESID 112 (I): HA 4.963 4.963 4.956 0.007 RESID 112 (I): C 173.909 173.909 174.719 -0.810 RESID 112 (I): CA 57.348 57.348 59.661 -2.313 RESID 112 (I): CB 37.257 37.257 38.251 -0.994 RESID 113 (D): N 122.567 122.567 125.829 -3.262 RESID 113 (D): HA 5.307 5.307 5.068 0.239 RESID 113 (D): C 173.411 173.411 175.130 -1.719 RESID 113 (D): CA 52.060 52.060 53.982 -1.922 RESID 113 (D): CB 44.810 44.810 43.172 1.638 RESID 114 (L): N 123.507 123.507 127.959 -4.452 RESID 114 (L): HA 4.450 4.450 4.695 -0.245 RESID 114 (L): C 174.315 174.315 175.197 -0.882 RESID 114 (L): CA 53.454 53.454 55.168 -1.714 RESID 114 (L): CB 44.149 44.149 43.163 0.986 RESID 115 (V): N 130.569 130.569 126.369 4.200 RESID 115 (V): HA 4.400 4.400 4.772 -0.372 RESID 115 (V): C 173.296 173.296 173.271 0.025 RESID 115 (V): CA 61.470 61.470 59.745 1.724 RESID 115 (V): CB 32.174 32.174 34.521 -2.347 RESID 116 (Y): N 126.918 126.918 129.546 -2.628 RESID 116 (Y): HA 6.164 6.164 4.983 1.181 RESID 116 (Y): C 173.673 173.673 173.975 -0.302 RESID 116 (Y): CA 53.935 53.935 56.112 -2.178 RESID 116 (Y): CB 43.076 43.076 40.266 2.810 RESID 117 (I): N 126.112 126.112 130.206 -4.094 RESID 117 (I): HA 5.021 5.021 4.425 0.596 RESID 117 (I): CA 57.189 57.189 60.074 -2.885 RESID 117 (I): CB 40.943 40.943 37.076 3.867 RESID 118 (K): HA 3.780 3.780 4.318 -0.538 RESID 118 (K): C 173.257 173.257 175.109 -1.852 RESID 118 (K): CA 54.140 54.140 54.507 -0.367 RESID 118 (K): CB 35.249 35.249 34.055 1.194 RESID 119 (R): N 125.399 125.399 127.713 -2.314 RESID 119 (R): HA 4.804 4.804 4.914 -0.110 RESID 119 (R): C 175.845 175.845 175.641 0.204 RESID 119 (R): CA 54.840 54.840 53.815 1.025 RESID 119 (R): CB 29.686 29.686 30.232 -0.546 RESID 120 (Y): N 122.871 122.871 124.742 -1.871 RESID 120 (Y): HA 4.501 4.501 4.316 0.185 RESID 120 (Y): C 175.827 175.827 175.328 0.499 RESID 120 (Y): CA 57.006 57.006 57.562 -0.556 RESID 120 (Y): CB 40.326 40.326 37.664 2.662 RESID 121 (E): N 119.532 119.532 126.730 -7.198 RESID 121 (E): HA 4.147 4.147 3.987 0.160 RESID 121 (E): C 176.649 176.649 177.148 -0.499 RESID 121 (E): CA 56.898 56.898 57.789 -0.891 RESID 121 (E): CB 29.281 29.281 28.236 1.045 RESID 122 (G): N 109.404 109.404 112.679 -3.275 RESID 122 (G): C 175.257 175.257 173.942 1.315 RESID 122 (G): CA 45.799 45.799 45.338 0.461 RESID 123 (N): N 112.914 112.914 117.309 -4.395 RESID 123 (N): HA 4.328 4.328 4.813 -0.485 RESID 123 (N): C 171.712 171.712 173.604 -1.892 RESID 123 (N): CA 54.040 54.040 53.316 0.724 RESID 123 (N): CB 36.694 36.694 40.596 -3.902 RESID 124 (M): N 114.896 114.896 117.899 -3.003 RESID 124 (M): HA 5.182 5.182 4.838 0.344 RESID 124 (M): C 173.877 173.877 173.687 0.190 RESID 124 (M): CA 53.750 53.750 55.862 -2.112 RESID 124 (M): CB 34.239 34.239 37.383 -3.144 RESID 125 (N): N 124.535 124.535 122.377 2.158 RESID 125 (N): HA 5.566 5.566 5.267 0.299 RESID 125 (N): C 173.916 173.916 174.469 -0.553 RESID 125 (N): CA 51.420 51.420 52.408 -0.988 RESID 125 (N): CB 42.107 42.107 40.186 1.921 RESID 126 (I): N 120.766 120.766 124.599 -3.833 RESID 126 (I): HA 5.400 5.400 5.049 0.351 RESID 126 (I): C 175.992 175.992 173.800 2.192 RESID 126 (I): CA 60.229 60.229 59.009 1.220 RESID 126 (I): CB 40.568 40.568 41.755 -1.187 RESID 127 (I): N 131.913 131.913 124.876 7.037 RESID 127 (I): HA 5.050 5.050 5.095 -0.045 RESID 127 (I): C 174.799 174.799 175.357 -0.558 RESID 127 (I): CA 59.891 59.891 59.285 0.605 RESID 127 (I): CB 39.772 39.772 38.778 0.994 RESID 128 (S): N 122.400 122.400 124.206 -1.806 RESID 128 (S): HA 5.580 5.580 4.748 0.832 RESID 128 (S): C 172.763 172.763 174.265 -1.502 RESID 128 (S): CA 56.187 56.187 58.253 -2.066 RESID 128 (S): CB 66.656 66.656 64.161 2.495 RESID 129 (S): N 113.947 113.947 114.167 -0.220 RESID 129 (S): HA 5.704 5.704 5.132 0.572 RESID 129 (S): C 172.571 172.571 172.628 -0.057 RESID 129 (S): CA 55.889 55.889 57.487 -1.598 RESID 129 (S): CB 66.425 66.425 66.260 0.166 RESID 130 (K): N 117.050 117.050 123.642 -6.592 RESID 130 (K): HA 3.882 3.882 4.659 -0.777 RESID 130 (K): C 174.646 174.646 175.645 -0.999 RESID 130 (K): CA 55.295 55.295 55.830 -0.535 RESID 130 (K): CB 35.341 35.341 35.758 -0.417 RESID 131 (S): N 122.397 122.397 124.400 -2.003 RESID 131 (S): HA 4.468 4.468 5.076 -0.608 RESID 131 (S): C 172.284 172.284 175.181 -2.897 RESID 131 (S): CA 59.160 59.160 59.208 -0.048 RESID 131 (S): CB 63.528 63.528 62.607 0.921 RESID 132 (V): N 110.802 110.802 118.437 -7.635 RESID 132 (V): HA 4.664 4.664 4.468 0.196 RESID 132 (V): C 174.298 174.298 175.551 -1.253 RESID 132 (V): CA 58.311 58.311 60.023 -1.712 RESID 132 (V): CB 36.268 36.268 34.050 2.218 RESID 133 (D): N 120.638 120.638 122.072 -1.434 RESID 133 (D): HA 4.669 4.669 3.721 0.948 RESID 133 (D): C 175.097 175.097 175.101 -0.004 RESID 133 (D): CA 53.626 53.626 52.341 1.285 RESID 133 (D): CB 41.293 41.293 38.742 2.551 RESID 134 (F): N 124.955 124.955 119.745 5.210 RESID 134 (F): HA 5.197 5.197 5.102 0.095 RESID 134 (F): CA 53.945 53.945 54.853 -0.908 RESID 134 (F): CB 41.914 41.914 37.970 3.944 RESID 135 (P): HA 4.156 4.156 3.910 0.246 RESID 135 (P): C 176.345 176.345 176.611 -0.266 RESID 135 (P): CA 64.849 64.849 65.984 -1.135 RESID 135 (P): CB 31.656 31.656 31.328 0.328 RESID 136 (E): N 114.527 114.527 115.117 -0.590 RESID 136 (E): HA 3.775 3.775 3.851 -0.076 RESID 136 (E): C 175.166 175.166 177.414 -2.248 RESID 136 (E): CA 57.898 57.898 57.269 0.629 RESID 136 (E): CB 29.097 29.097 28.772 0.325 RESID 137 (Y): N 117.394 117.394 120.755 -3.361 RESID 137 (Y): HA 4.508 4.508 4.154 0.354 RESID 137 (Y): CA 55.684 55.684 60.698 -5.014 RESID 137 (Y): CB 39.825 39.825 36.816 3.009 RESID 139 (P): HA 4.302 4.302 4.498 -0.196 RESID 139 (P): C 175.921 175.921 175.843 0.078 RESID 139 (P): CA 63.487 63.487 61.874 1.613 RESID 139 (P): CB 31.420 31.420 33.330 -1.910 RESID 140 (S): N 120.624 120.624 113.509 7.115 RESID 140 (S): HA 4.801 4.801 4.753 0.048 RESID 140 (S): C 174.609 174.609 174.476 0.133 RESID 140 (S): CA 56.170 56.170 57.893 -1.723 RESID 140 (S): CB 66.261 66.261 65.191 1.070 RESID 141 (S): N 114.421 114.421 115.297 -0.876 RESID 141 (S): HA 3.930 3.930 4.423 -0.493 RESID 141 (S): C 175.136 175.136 175.202 -0.066 RESID 141 (S): CA 59.248 59.248 59.681 -0.433 RESID 141 (S): CB 62.890 62.890 63.508 -0.618 RESID 142 (N): N 117.111 117.111 117.296 -0.185 RESID 142 (N): HA 4.138 4.138 4.483 -0.345 RESID 142 (N): C 173.560 173.560 173.954 -0.394 RESID 142 (N): CA 54.284 54.284 54.087 0.197 RESID 142 (N): CB 38.419 38.419 38.570 -0.151 RESID 143 (Y): N 113.817 113.817 116.308 -2.491 RESID 143 (Y): HA 4.667 4.667 4.989 -0.322 RESID 143 (Y): C 175.094 175.094 174.745 0.349 RESID 143 (Y): CA 54.238 54.238 54.826 -0.588 RESID 143 (Y): CB 41.456 41.456 38.883 2.573 RESID 144 (I): N 123.405 123.405 124.562 -1.157 RESID 144 (I): HA 3.986 3.986 4.530 -0.544 RESID 144 (I): C 174.733 174.733 175.183 -0.450 RESID 144 (I): CA 60.407 60.407 59.302 1.105 RESID 144 (I): CB 38.228 38.228 39.833 -1.605 RESID 145 (R): N 129.790 129.790 130.398 -0.608 RESID 145 (R): HA 4.949 4.949 4.492 0.457 RESID 145 (R): C 176.201 176.201 176.932 -0.731 RESID 145 (R): CA 52.885 52.885 55.319 -2.434 RESID 145 (R): CB 26.459 26.459 29.650 -3.191 RESID 146 (G): N 117.026 117.026 114.393 2.633 RESID 146 (G): C 171.220 171.220 174.223 -3.003 RESID 146 (G): CA 43.501 43.501 44.963 -1.462 RESID 147 (Y): N 119.717 119.717 122.340 -2.623 RESID 147 (Y): HA 4.265 4.265 4.490 -0.225 RESID 147 (Y): C 172.951 172.951 173.828 -0.877 RESID 147 (Y): CA 58.658 58.658 53.848 4.810 RESID 147 (Y): CB 42.261 42.261 35.772 6.489 RESID 148 (N): N 126.464 126.464 120.726 5.738 RESID 148 (N): HA 5.002 5.002 5.077 -0.075 RESID 148 (N): C 175.217 175.217 175.111 0.106 RESID 148 (N): CA 52.824 52.824 51.205 1.619 RESID 148 (N): CB 37.764 37.764 39.904 -2.140 RESID 149 (H): N 125.914 125.914 126.976 -1.062 RESID 149 (H): HA 4.493 4.493 4.676 -0.183 RESID 149 (H): CA 57.073 57.073 55.598 1.475 RESID 149 (H): CB 28.008 28.008 29.831 -1.823 RESID 150 (P): HA 4.006 4.006 4.452 -0.446 RESID 150 (P): C 174.161 174.161 175.691 -1.530 RESID 150 (P): CA 65.224 65.224 64.051 1.173 RESID 150 (P): CB 29.640 29.640 29.849 -0.209 RESID 151 (C): N 118.319 118.319 118.061 0.258 RESID 151 (C): HA 4.915 4.915 4.066 0.849 RESID 151 (C): C 172.580 172.580 174.311 -1.731 RESID 151 (C): CA 55.904 55.904 57.158 -1.254 RESID 151 (C): CB 30.326 30.326 31.075 -0.749 RESID 152 (G): N 104.204 104.204 107.859 -3.655 RESID 152 (G): C 171.543 171.543 172.077 -0.534 RESID 152 (G): CA 45.960 45.960 45.931 0.029 RESID 153 (F): N 117.126 117.126 120.646 -3.520 RESID 153 (F): HA 5.329 5.329 4.851 0.478 RESID 153 (F): C 174.018 174.018 173.401 0.617 RESID 153 (F): CA 55.592 55.592 57.891 -2.299 RESID 153 (F): CB 42.285 42.285 42.001 0.284 RESID 154 (V): N 123.983 123.983 120.342 3.641 RESID 154 (V): HA 4.663 4.663 4.614 0.049 RESID 154 (V): C 175.657 175.657 174.199 1.458 RESID 154 (V): CA 61.516 61.516 60.246 1.270 RESID 154 (V): CB 32.126 32.126 33.348 -1.222 RESID 155 (C): N 125.801 125.801 128.620 -2.819 RESID 155 (C): HA 5.249 5.249 5.256 -0.007 RESID 155 (C): C 173.181 173.181 174.433 -1.252 RESID 155 (C): CA 56.088 56.088 57.670 -1.582 RESID 155 (C): CB 29.671 29.671 27.773 1.898 RESID 156 (S): N 118.541 118.541 122.808 -4.267 RESID 156 (S): HA 5.217 5.217 5.017 0.200 RESID 156 (S): CA 56.150 56.150 56.163 -0.013 RESID 156 (S): CB 63.146 63.146 63.730 -0.584 RESID 157 (P): HA 4.787 4.787 4.275 0.512 RESID 157 (P): C 177.207 177.207 176.180 1.027 RESID 157 (P): CA 62.404 62.404 63.654 -1.250 RESID 157 (P): CB 31.574 31.574 31.827 -0.253 RESID 158 (M): N 124.337 124.337 123.226 1.111 RESID 158 (M): HA 4.137 4.137 4.478 -0.341 RESID 158 (M): C 177.137 177.137 178.316 -1.179 RESID 158 (M): CA 55.442 55.442 53.570 1.872 RESID 158 (M): CB 31.358 31.358 33.031 -1.673 RESID 159 (E): N 127.758 127.758 120.948 6.810 RESID 159 (E): HA 3.770 3.770 4.134 -0.364 RESID 159 (E): C 178.075 178.075 176.824 1.251 RESID 159 (E): CA 59.796 59.796 59.095 0.701 RESID 159 (E): CB 28.778 28.778 29.710 -0.933 RESID 160 (E): N 114.635 114.635 117.436 -2.801 RESID 160 (E): HA 4.011 4.011 4.636 -0.625 RESID 160 (E): C 176.361 176.361 176.489 -0.128 RESID 160 (E): CA 57.112 57.112 54.887 2.225 RESID 160 (E): CB 28.931 28.931 28.748 0.182 RESID 161 (N): N 112.561 112.561 120.472 -7.911 RESID 161 (N): HA 4.666 4.666 4.722 -0.056 RESID 161 (N): CA 50.668 50.668 56.855 -6.187 RESID 161 (N): CB 37.895 37.895 35.464 2.431 RESID 162 (P): HA 3.656 3.656 4.375 -0.719 RESID 162 (P): C 175.517 175.517 176.613 -1.096 RESID 162 (P): CA 63.654 63.654 64.900 -1.246 RESID 162 (P): CB 31.431 31.431 31.298 0.133 RESID 163 (A): N 119.302 119.302 118.106 1.196 RESID 163 (A): HA 4.138 4.138 4.387 -0.249 RESID 163 (A): C 175.884 175.884 175.501 0.383 RESID 163 (A): CA 52.124 52.124 51.876 0.248 RESID 163 (A): CB 18.183 18.183 21.343 -3.160 RESID 164 (Y): N 117.746 117.746 116.983 0.763 RESID 164 (Y): HA 4.903 4.903 4.945 -0.042 RESID 164 (Y): C 175.333 175.333 173.761 1.572 RESID 164 (Y): CA 53.047 53.047 57.309 -4.262 RESID 164 (Y): CB 40.030 40.030 42.131 -2.101 RESID 165 (S): N 113.196 113.196 116.878 -3.682 RESID 165 (S): HA 5.198 5.198 4.948 0.250 RESID 165 (S): C 173.920 173.920 172.684 1.236 RESID 165 (S): CA 58.270 58.270 56.641 1.629 RESID 165 (S): CB 66.644 66.644 65.837 0.807 RESID 166 (K): N 124.211 124.211 126.787 -2.576 RESID 166 (K): HA 4.467 4.467 4.521 -0.054 RESID 166 (K): C 174.470 174.470 175.155 -0.685 RESID 166 (K): CA 55.851 55.851 54.673 1.178 RESID 166 (K): CB 32.848 32.848 32.365 0.483 RESID 167 (L): N 129.203 129.203 130.883 -1.680 RESID 167 (L): HA 5.217 5.217 4.513 0.704 RESID 167 (L): C 174.058 174.058 174.022 0.036 RESID 167 (L): CA 52.767 52.767 54.385 -1.618 RESID 167 (L): CB 43.964 43.964 42.311 1.653 RESID 168 (V): N 125.520 125.520 127.691 -2.171 RESID 168 (V): HA 4.808 4.808 5.105 -0.297 RESID 168 (V): C 173.878 173.878 173.097 0.781 RESID 168 (V): CA 60.375 60.375 60.126 0.249 RESID 168 (V): CB 33.519 33.519 34.783 -1.264 RESID 169 (M): N 127.688 127.688 128.498 -0.810 RESID 169 (M): HA 5.230 5.230 5.132 0.098 RESID 169 (M): C 173.811 173.811 173.887 -0.076 RESID 169 (M): CA 52.459 52.459 53.693 -1.234 RESID 169 (M): CB 36.031 36.031 36.933 -0.902 RESID 170 (F): N 122.586 122.586 121.167 1.419 RESID 170 (F): HA 5.822 5.822 5.732 0.090 RESID 170 (F): C 175.993 175.993 172.562 3.431 RESID 170 (F): CA 56.405 56.405 56.559 -0.154 RESID 170 (F): CB 41.772 41.772 43.162 -1.390 RESID 171 (V): N 123.507 123.507 121.021 2.486 RESID 171 (V): HA 4.147 4.147 4.210 -0.063 RESID 171 (V): C 173.402 173.402 173.596 -0.194 RESID 171 (V): CA 61.800 61.800 60.590 1.210 RESID 171 (V): CB 35.886 35.886 36.395 -0.508 RESID 172 (Q): N 134.714 134.714 128.433 6.281 RESID 172 (Q): HA 3.104 3.104 4.895 -1.791 RESID 172 (Q): C 173.141 173.141 174.992 -1.851 RESID 172 (Q): CA 54.422 54.422 53.950 0.472 RESID 172 (Q): CB 30.103 30.103 30.376 -0.273 RESID 173 (T): N 120.184 120.184 118.890 1.294 RESID 173 (T): HA 3.609 3.609 4.161 -0.552 RESID 173 (T): C 171.989 171.989 174.318 -2.329 RESID 173 (T): CA 62.952 62.952 64.251 -1.300 RESID 173 (T): CB 71.553 71.553 68.840 2.713 RESID 174 (E): N 128.268 128.268 126.214 2.054 RESID 174 (E): HA 4.514 4.514 3.589 0.925 RESID 174 (E): C 175.466 175.466 176.112 -0.646 RESID 174 (E): CA 54.671 54.671 56.595 -1.924 RESID 174 (E): CB 30.415 30.415 30.269 0.146 RESID 175 (M): N 124.587 124.587 115.552 9.035 RESID 175 (M): HA 5.188 5.188 3.511 1.677 RESID 175 (M): C 176.764 176.764 175.470 1.294 RESID 175 (M): CA 56.076 56.076 55.227 0.849 RESID 175 (M): CB 31.805 31.805 30.416 1.389 RESID 176 (R): N 110.921 110.921 117.536 -6.615 RESID 176 (R): HA 3.997 3.997 4.044 -0.047 RESID 176 (R): C 176.168 176.168 176.116 0.052 RESID 176 (R): CA 57.217 57.217 56.076 1.141 RESID 176 (R): CB 27.100 27.100 29.717 -2.617 RESID 177 (G): N 108.697 108.697 107.573 1.124 RESID 177 (G): CA 45.863 45.863 43.613 2.250 RESID 178 (K): HA 4.269 4.269 4.288 -0.019 RESID 178 (K): C 175.891 175.891 175.147 0.744 RESID 178 (K): CA 55.359 55.359 55.993 -0.634 RESID 178 (K): CB 31.405 31.405 30.620 0.785 RESID 179 (L): N 122.466 122.466 121.185 1.281 RESID 179 (L): HA 3.824 3.824 4.687 -0.863 RESID 179 (L): C 176.402 176.402 176.552 -0.150 RESID 179 (L): CA 54.452 54.452 54.043 0.409 RESID 179 (L): CB 42.189 42.189 43.427 -1.238 RESID 180 (S): N 121.212 121.212 116.537 4.675 RESID 180 (S): HA 4.867 4.867 4.970 -0.103 RESID 180 (S): CA 55.597 55.597 56.044 -0.447 RESID 180 (S): CB 63.301 63.301 64.211 -0.910 RESID 182 (S): HA 4.118 4.118 4.308 -0.190 RESID 182 (S): C 176.696 176.696 175.725 0.971 RESID 182 (S): CA 60.481 60.481 61.001 -0.520 RESID 182 (S): CB 62.955 62.955 62.734 0.221 RESID 183 (I): N 122.305 122.305 119.590 2.715 RESID 183 (I): HA 3.900 3.900 4.111 -0.211 RESID 183 (I): C 179.089 179.089 177.590 1.499 RESID 183 (I): CA 63.013 63.013 62.009 1.004 RESID 183 (I): CB 36.898 36.898 38.229 -1.331 RESID 184 (I): N 122.697 122.697 121.585 1.112 RESID 184 (I): HA 3.627 3.627 3.662 -0.035 RESID 184 (I): C 177.709 177.709 177.410 0.299 RESID 184 (I): CA 64.723 64.723 66.233 -1.510 RESID 184 (I): CB 37.561 37.561 37.916 -0.355 RESID 185 (E): N 118.506 118.506 118.177 0.329 RESID 185 (E): HA 3.890 3.890 4.187 -0.297 RESID 185 (E): C 178.186 178.186 176.735 1.451 RESID 185 (E): CA 58.762 58.762 58.725 0.037 RESID 185 (E): CB 29.171 29.171 29.564 -0.393 RESID 186 (K): N 114.808 114.808 118.321 -3.513 RESID 186 (K): HA 4.187 4.187 4.307 -0.120 RESID 186 (K): C 178.163 178.163 179.062 -0.899 RESID 186 (K): CA 57.803 57.803 58.148 -0.345 RESID 186 (K): CB 32.701 32.701 32.699 0.002 RESID 187 (T): N 111.954 111.954 117.214 -5.260 RESID 187 (T): HA 4.270 4.270 4.107 0.163 RESID 187 (T): C 175.235 175.235 176.302 -1.067 RESID 187 (T): CA 63.578 63.578 65.711 -2.133 RESID 187 (T): CB 70.026 70.026 68.825 1.201 RESID 188 (M): N 120.527 120.527 119.380 1.147 RESID 188 (M): HA 4.202 4.202 4.414 -0.212 RESID 188 (M): CA 58.468 58.468 59.532 -1.064 RESID 188 (M): CB 28.241 28.241 28.753 -0.512 RESID 189 (P): HA 4.652 4.652 4.259 0.393 RESID 189 (P): C 177.602 177.602 179.174 -1.572 RESID 189 (P): CA 66.804 66.804 65.925 0.879 RESID 189 (P): CB 30.449 30.449 31.070 -0.621 RESID 190 (S): N 110.900 110.900 112.691 -1.791 RESID 190 (S): HA 3.977 3.977 4.196 -0.219 RESID 190 (S): C 175.984 175.984 175.783 0.201 RESID 190 (S): CA 61.750 61.750 61.450 0.300 RESID 190 (S): CB 62.325 62.325 63.145 -0.820 RESID 191 (N): N 121.031 121.031 120.937 0.094 RESID 191 (N): HA 4.272 4.272 4.316 -0.044 RESID 191 (N): C 178.275 178.275 177.097 1.178 RESID 191 (N): CA 55.483 55.483 54.711 0.772 RESID 191 (N): CB 36.791 36.791 38.953 -2.162 RESID 192 (L): N 121.382 121.382 118.982 2.400 RESID 192 (L): HA 4.143 4.143 4.274 -0.131 RESID 192 (L): C 178.225 178.225 178.948 -0.723 RESID 192 (L): CA 57.525 57.525 57.975 -0.450 RESID 192 (L): CB 39.718 39.718 42.171 -2.453 RESID 193 (V): N 118.953 118.953 115.450 3.503 RESID 193 (V): HA 3.461 3.461 3.762 -0.301 RESID 193 (V): C 177.582 177.582 177.069 0.513 RESID 193 (V): CA 66.785 66.785 66.022 0.763 RESID 193 (V): CB 31.452 31.452 31.578 -0.126 RESID 194 (N): N 115.355 115.355 119.462 -4.107 RESID 194 (N): HA 4.319 4.319 4.424 -0.105 RESID 194 (N): C 176.538 176.538 177.242 -0.704 RESID 194 (N): CA 55.552 55.552 56.211 -0.659 RESID 194 (N): CB 37.290 37.290 38.236 -0.946 RESID 195 (F): N 120.561 120.561 119.854 0.707 RESID 195 (F): HA 4.430 4.430 4.338 0.092 RESID 195 (F): C 176.703 176.703 178.461 -1.758 RESID 195 (F): CA 61.565 61.565 60.256 1.309 RESID 195 (F): CB 37.876 37.876 38.459 -0.583 RESID 196 (I): N 118.417 118.417 118.995 -0.578 RESID 196 (I): HA 3.456 3.456 3.773 -0.317 RESID 196 (I): C 178.123 178.123 177.462 0.661 RESID 196 (I): CA 62.749 62.749 64.757 -2.008 RESID 196 (I): CB 34.434 34.434 37.944 -3.510 RESID 197 (L): N 118.857 118.857 122.382 -3.525 RESID 197 (L): HA 3.774 3.774 3.848 -0.074 RESID 197 (L): C 179.890 179.890 178.900 0.990 RESID 197 (L): CA 57.945 57.945 58.439 -0.494 RESID 197 (L): CB 39.785 39.785 41.392 -1.607 RESID 198 (N): N 119.506 119.506 118.178 1.328 RESID 198 (N): HA 4.525 4.525 4.509 0.016 RESID 198 (N): C 177.919 177.919 177.258 0.661 RESID 198 (N): CA 55.340 55.340 56.807 -1.467 RESID 198 (N): CB 37.134 37.134 37.636 -0.502 RESID 199 (A): N 126.144 126.144 123.227 2.917 RESID 199 (A): HA 2.786 2.786 3.029 -0.243 RESID 199 (A): C 178.158 178.158 179.153 -0.995 RESID 199 (A): CA 54.439 54.439 54.578 -0.139 RESID 199 (A): CB 15.862 15.862 18.438 -2.576 RESID 200 (K): N 116.813 116.813 118.401 -1.588 RESID 200 (K): HA 3.363 3.363 3.873 -0.510 RESID 200 (K): C 178.280 178.280 178.804 -0.524 RESID 200 (K): CA 59.678 59.678 58.776 0.902 RESID 200 (K): CB 31.679 31.679 31.694 -0.015 RESID 201 (D): N 117.272 117.272 119.140 -1.868 RESID 201 (D): HA 4.304 4.304 4.304 0.000 RESID 201 (D): C 179.052 179.052 178.204 0.848 RESID 201 (D): CA 56.524 56.524 56.774 -0.250 RESID 201 (D): CB 40.353 40.353 40.413 -0.060 RESID 202 (G): N 109.550 109.550 106.449 3.101 RESID 202 (G): C 176.028 176.028 175.504 0.524 RESID 202 (G): CA 46.636 46.636 45.469 1.167 RESID 203 (I): N 121.798 121.798 121.217 0.581 RESID 203 (I): HA 2.838 2.838 3.884 -1.046 RESID 203 (I): C 176.415 176.415 177.069 -0.654 RESID 203 (I): CA 62.922 62.922 62.644 0.278 RESID 203 (I): CB 36.512 36.512 38.247 -1.735 RESID 204 (K): N 121.333 121.333 120.027 1.306 RESID 204 (K): HA 3.814 3.814 4.085 -0.271 RESID 204 (K): C 177.319 177.319 178.725 -1.406 RESID 204 (K): CA 57.584 57.584 58.946 -1.362 RESID 204 (K): CB 31.693 31.693 32.343 -0.650 RESID 205 (A): N 119.976 119.976 123.287 -3.311 RESID 205 (A): HA 4.141 4.141 3.962 0.179 RESID 205 (A): C 177.475 177.475 178.683 -1.208 RESID 205 (A): CA 52.217 52.217 55.003 -2.786 RESID 205 (A): CB 18.558 18.558 17.968 0.590 RESID 206 (H): N 118.355 118.355 117.885 0.470 RESID 206 (H): HA 4.370 4.370 4.364 0.006 RESID 206 (H): C 174.923 174.923 176.593 -1.670 RESID 206 (H): CA 56.585 56.585 58.839 -2.254 RESID 206 (H): CB 30.425 30.425 30.250 0.175 RESID 207 (R): N 123.431 123.431 116.382 7.049 RESID 207 (R): HA 4.171 4.171 4.270 -0.099 RESID 207 (R): C 175.670 175.670 176.577 -0.907 RESID 207 (R): CA 55.322 55.322 56.451 -1.129 RESID 207 (R): CB 30.351 30.351 31.640 -1.289 RESID 208 (T): N 117.776 117.776 118.927 -1.151 RESID 208 (T): HA 4.409 4.409 4.640 -0.231 RESID 208 (T): CA 59.768 59.768 59.548 0.220 RESID 208 (T): CB 69.162 69.162 69.180 -0.018 RESID 209 (P): C 176.817 176.817 176.542 0.275 RESID 209 (P): CA 63.045 63.045 63.250 -0.205 RESID 209 (P): CB 31.640 31.640 30.047 1.593 RESID 210 (S): N 116.105 116.105 116.293 -0.188 RESID 210 (S): HA 4.267 4.267 4.318 -0.051 RESID 210 (S): C 174.635 174.635 175.117 -0.482 RESID 210 (S): CA 58.149 58.149 60.144 -1.995 RESID 210 (S): CB 63.472 63.472 63.242 0.230 RESID 211 (R): N 122.951 122.951 118.538 4.413 RESID 211 (R): HA 4.482 4.482 4.448 0.034 RESID 211 (R): C 176.038 176.038 176.833 -0.795 RESID 211 (R): CA 55.650 55.650 56.190 -0.540 RESID 211 (R): CB 30.351 30.351 29.235 1.116 RESID 212 (R): N 121.966 121.966 121.532 0.434 RESID 212 (R): HA 4.139 4.139 4.215 -0.076 RESID 212 (R): C 176.569 176.569 177.817 -1.248 RESID 212 (R): CA 56.022 56.022 58.532 -2.510 RESID 212 (R): CB 30.309 30.309 30.146 0.163 RESID 213 (G): N 109.756 109.756 109.090 0.666 RESID 213 (G): C 173.529 173.529 174.574 -1.045 RESID 213 (G): CA 44.745 44.745 43.794 0.951 RESID 214 (F): N 119.740 119.740 120.750 -1.010 RESID 214 (F): HA 4.433 4.433 4.520 -0.087 RESID 214 (F): CA 57.261 57.261 57.788 -0.527 RESID 214 (F): CB 39.163 39.163 39.702 -0.539 RESID 216 (H): C 173.710 173.710 173.612 0.098 RESID 216 (H): CA 55.699 55.699 54.870 0.829 RESID 216 (H): CB 30.267 30.267 32.505 -2.238 RESID 217 (N): N 125.295 125.295 121.338 3.957 RESID 217 (N): HA 4.392 4.392 4.883 -0.491 RESID 217 (N): C 176.190 176.190 175.294 0.896 RESID 217 (N): CA 54.567 54.567 52.211 2.356 RESID 217 (N): CB 40.400 40.400 38.385 2.015 RESID 218 (S): N 115.420 115.420 119.619 -4.199 RESID 218 (S): HA 4.155 4.155 4.434 -0.279 RESID 218 (S): CA 58.189 58.189 60.386 -2.196 RESID 218 (S): CB 63.538 63.538 63.728 -0.190 N HA C CA CB H RESID 3 (F): 0.732 0.035 -0.213 -0.847 -0.440 ----- RESID 4 (K): -2.217 -0.166 0.390 -0.195 -1.455 ----- RESID 5 (A): 1.710 -0.035 1.154 -0.354 -0.519 ----- RESID 6 (I): 0.682 -0.192 1.600 0.166 -0.014 ----- RESID 7 (A): 2.316 -0.397 -0.215 -0.283 -2.505 ----- RESID 8 (Q): -0.909 0.354 0.436 0.002 -0.660 ----- RESID 9 (Q): 1.346 -0.242 0.568 0.424 -0.827 ----- RESID 10 (T): 0.904 -0.397 -0.687 -0.074 -1.550 ----- RESID 11 (A): 0.405 -0.247 0.782 -0.232 -0.595 ----- RESID 12 (Q): 1.064 -0.378 0.984 0.325 -0.411 ----- RESID 13 (E): 1.043 -0.619 -1.000 0.225 -1.484 ----- RESID 14 (V): -1.827 -1.366 -1.679 -0.025 -1.276 ----- RESID 15 (L): -0.104 -0.621 1.123 0.847 -1.087 ----- RESID 16 (G): -0.538 ----- 1.550 -0.233 ----- ----- RESID 17 (Y): 4.588 0.238 2.504 -2.412 -3.863 ----- RESID 18 (N): -1.872 -0.188 -0.527 1.053 1.172 ----- RESID 19 (R): -1.245 -0.267 0.073 -0.248 0.041 ----- RESID 20 (D): -0.712 0.185 2.393 -1.016 -0.635 ----- RESID 21 (T): 0.382 0.975 2.160 0.939 -0.603 ----- RESID 22 (S): -0.679 0.512 -0.741 0.603 0.884 ----- RESID 23 (G): -1.963 ----- 0.346 1.096 ----- ----- RESID 24 (W): -1.261 -0.679 1.477 3.394 -0.120 ----- RESID 25 (K): 5.342 -0.036 1.474 -1.717 -0.987 ----- RESID 26 (V): -0.487 -0.013 1.684 0.589 -0.753 ----- RESID 27 (V): -3.816 0.392 0.619 -0.291 0.806 ----- RESID 28 (K): 0.261 -0.189 -0.772 0.874 1.062 ----- RESID 29 (T): 4.020 -0.152 0.324 -0.048 -1.230 ----- RESID 30 (S): -0.439 0.104 -0.452 -2.133 -0.635 ----- RESID 31 (K): 2.651 -0.101 ----- 0.334 -4.159 ----- RESID 32 (K): ----- -0.277 1.888 -0.365 -2.986 ----- RESID 33 (I): 12.461 -0.494 1.260 0.645 -3.188 ----- RESID 34 (T): -0.625 0.189 0.182 -0.099 0.109 ----- RESID 35 (V): -2.604 0.268 -0.164 -0.154 1.715 ----- RESID 36 (S): -0.218 1.096 -0.707 0.114 2.321 ----- RESID 37 (S): -3.770 0.369 -0.043 0.294 2.666 ----- RESID 38 (K): -5.557 -0.383 -0.752 0.924 -1.106 ----- RESID 39 (A): -1.303 -0.174 0.631 -0.356 -1.090 ----- RESID 40 (S): -6.171 -0.302 0.284 -1.749 -0.781 ----- RESID 41 (R): 7.482 0.342 0.896 -2.424 1.211 ----- RESID 42 (K): -1.031 -0.336 -1.120 -1.714 -0.437 ----- RESID 43 (F): 0.890 -0.262 -1.839 -1.583 -1.204 ----- RESID 44 (H): 0.082 -0.237 -0.886 -0.946 -0.363 ----- RESID 45 (G): 1.484 ----- -1.071 -0.731 ----- ----- RESID 46 (N): 0.345 -0.024 -0.989 0.837 -0.246 ----- RESID 47 (L): -0.044 -0.103 0.152 -0.283 -2.798 ----- RESID 48 (Y): 1.746 -0.272 -0.059 0.972 0.283 ----- RESID 49 (R): -3.344 -0.263 0.695 -1.531 0.159 ----- RESID 50 (V): 2.913 0.389 -0.299 -1.381 -1.359 ----- RESID 51 (E): -4.388 -0.028 0.275 -0.341 -0.264 ----- RESID 52 (G): -1.327 ----- -1.909 -1.214 ----- ----- RESID 53 (I): -4.062 0.044 0.637 -2.720 -0.266 ----- RESID 54 (I): -1.184 0.101 ----- -3.720 0.551 ----- RESID 55 (P): ----- ----- -2.080 -0.609 -3.248 ----- RESID 56 (E): 2.640 0.075 -0.622 -0.106 0.693 ----- RESID 57 (S): 2.794 -0.975 ----- -0.000 -0.286 ----- RESID 58 (P): ----- ----- 1.863 0.272 -0.896 ----- RESID 59 (A): 0.518 0.475 0.037 0.303 -0.136 ----- RESID 60 (K): 0.332 -0.151 0.217 0.303 0.109 ----- RESID 61 (L): 0.477 -0.039 -1.188 -1.717 -0.495 ----- RESID 62 (S): 0.435 -0.101 -0.491 1.224 0.667 ----- RESID 63 (D): -0.170 0.043 -1.148 0.957 0.295 ----- RESID 64 (F): 1.560 -0.899 -0.287 0.506 0.269 ----- RESID 65 (L): -0.566 -0.121 -1.550 0.286 0.960 ----- RESID 66 (Y): -1.519 0.445 0.006 -1.899 2.449 ----- RESID 67 (Q): 3.410 -0.048 2.646 -0.834 -0.633 ----- RESID 68 (T): -3.229 0.224 4.096 0.868 0.891 ----- RESID 69 (G): 1.594 ----- 1.358 2.669 ----- ----- RESID 70 (D): -0.915 0.195 0.560 -1.620 0.178 ----- RESID 71 (R): 2.584 1.459 0.921 -0.322 0.401 ----- RESID 72 (I): -3.535 -0.560 0.953 1.223 -0.788 ----- RESID 73 (T): -0.725 -0.352 -1.286 -1.647 -1.863 ----- RESID 74 (W): -4.095 -0.396 0.549 -1.606 0.697 ----- RESID 75 (D): 0.491 -0.373 -1.564 -2.712 -5.762 ----- RESID 76 (K): 2.323 -0.377 0.087 -1.051 -2.495 ----- RESID 77 (S): -1.158 -0.469 -0.107 1.548 -1.468 ----- RESID 78 (L): -1.388 0.226 -0.550 -0.928 1.045 ----- RESID 79 (Q): -0.203 -0.114 0.220 0.539 -0.753 ----- RESID 80 (V): -0.506 -0.237 -0.741 -0.003 2.983 ----- RESID 81 (Y): 3.427 0.078 -1.958 2.181 -1.039 ----- RESID 82 (N): -0.733 0.196 -0.148 -2.479 0.615 ----- RESID 83 (M): -2.796 0.327 -1.027 -0.718 -0.639 ----- RESID 84 (V): 0.574 0.121 -0.302 -1.353 -0.399 ----- RESID 85 (H): -2.063 -0.116 -1.523 2.312 3.261 ----- RESID 86 (R): 2.519 0.071 -1.977 0.461 -0.565 ----- RESID 87 (I): 6.759 0.242 -0.810 1.632 0.937 ----- RESID 88 (D): -1.656 -0.206 ----- 0.210 -3.353 ----- RESID 89 (S): ----- -0.166 1.118 1.620 0.028 ----- RESID 90 (D): 3.484 0.236 0.838 1.355 1.451 ----- RESID 91 (T): -1.467 0.932 1.936 -0.204 -1.141 ----- RESID 92 (F): -0.495 0.132 -3.222 0.182 -1.954 ----- RESID 93 (I): 0.213 -0.029 -0.345 -2.334 -3.648 ----- RESID 94 (C): 3.507 0.372 -1.776 -3.063 2.432 ----- RESID 95 (H): 0.653 0.309 -1.285 -2.146 4.688 ----- RESID 96 (T): 2.150 0.218 -0.098 -1.677 1.538 ----- RESID 97 (I): -7.702 0.416 1.695 -1.255 2.869 ----- RESID 98 (T): -4.515 -0.087 0.663 0.477 -0.698 ----- RESID 99 (Q): -8.882 -0.237 1.249 -0.019 -2.541 ----- RESID 100 (S): 0.261 -0.389 0.322 0.127 0.771 ----- RESID 101 (F): -7.148 0.167 0.428 -1.689 -0.879 ----- RESID 102 (A): -7.086 0.123 1.161 0.633 -0.028 ----- RESID 103 (V): 2.525 -0.659 -0.201 0.379 0.782 ----- RESID 104 (G): -0.561 ----- -1.266 -1.047 ----- ----- RESID 105 (S): 0.875 -0.461 0.915 0.546 -3.147 ----- RESID 106 (I): -2.648 -0.178 0.909 0.220 0.140 ----- RESID 107 (S): -0.293 -0.133 ----- 1.609 -1.824 ----- RESID 108 (P): ----- 0.044 -5.632 0.077 -0.643 ----- RESID 109 (R): 1.441 -0.801 1.512 -2.522 1.384 ----- RESID 110 (D): -10.386 0.342 -1.926 -2.700 2.592 ----- RESID 111 (F): -12.265 0.010 0.576 -1.806 1.285 ----- RESID 112 (I): 1.297 0.007 -0.810 -2.313 -0.994 ----- RESID 113 (D): -3.262 0.239 -1.719 -1.922 1.638 ----- RESID 114 (L): -4.452 -0.245 -0.882 -1.714 0.986 ----- RESID 115 (V): 4.200 -0.372 0.025 1.724 -2.347 ----- RESID 116 (Y): -2.628 1.181 -0.302 -2.178 2.810 ----- RESID 117 (I): -4.094 0.596 ----- -2.885 3.867 ----- RESID 118 (K): ----- -0.538 -1.852 -0.367 1.194 ----- RESID 119 (R): -2.314 -0.110 0.204 1.025 -0.546 ----- RESID 120 (Y): -1.871 0.185 0.499 -0.556 2.662 ----- RESID 121 (E): -7.198 0.160 -0.499 -0.891 1.045 ----- RESID 122 (G): -3.275 ----- 1.315 0.461 ----- ----- RESID 123 (N): -4.395 -0.485 -1.892 0.724 -3.902 ----- RESID 124 (M): -3.003 0.344 0.190 -2.112 -3.144 ----- RESID 125 (N): 2.158 0.299 -0.553 -0.988 1.921 ----- RESID 126 (I): -3.833 0.351 2.192 1.220 -1.187 ----- RESID 127 (I): 7.037 -0.045 -0.558 0.605 0.994 ----- RESID 128 (S): -1.806 0.832 -1.502 -2.066 2.495 ----- RESID 129 (S): -0.220 0.572 -0.057 -1.598 0.166 ----- RESID 130 (K): -6.592 -0.777 -0.999 -0.535 -0.417 ----- RESID 131 (S): -2.003 -0.608 -2.897 -0.048 0.921 ----- RESID 132 (V): -7.635 0.196 -1.253 -1.712 2.218 ----- RESID 133 (D): -1.434 0.948 -0.004 1.285 2.551 ----- RESID 134 (F): 5.210 0.095 ----- -0.908 3.944 ----- RESID 135 (P): ----- 0.246 -0.266 -1.135 0.328 ----- RESID 136 (E): -0.590 -0.076 -2.248 0.629 0.325 ----- RESID 137 (Y): -3.361 0.354 ----- -5.014 3.009 ----- RESID 139 (P): ----- -0.196 0.078 1.613 -1.910 ----- RESID 140 (S): 7.115 0.048 0.133 -1.723 1.070 ----- RESID 141 (S): -0.876 -0.493 -0.066 -0.433 -0.618 ----- RESID 142 (N): -0.185 -0.345 -0.394 0.197 -0.151 ----- RESID 143 (Y): -2.491 -0.322 0.349 -0.588 2.573 ----- RESID 144 (I): -1.157 -0.544 -0.450 1.105 -1.605 ----- RESID 145 (R): -0.608 0.457 -0.731 -2.434 -3.191 ----- RESID 146 (G): 2.633 ----- -3.003 -1.462 ----- ----- RESID 147 (Y): -2.623 -0.225 -0.877 4.810 6.489 ----- RESID 148 (N): 5.738 -0.075 0.106 1.619 -2.140 ----- RESID 149 (H): -1.062 -0.183 ----- 1.475 -1.823 ----- RESID 150 (P): ----- -0.446 -1.530 1.173 -0.209 ----- RESID 151 (C): 0.258 0.849 -1.731 -1.254 -0.749 ----- RESID 152 (G): -3.655 ----- -0.534 0.029 ----- ----- RESID 153 (F): -3.520 0.478 0.617 -2.299 0.284 ----- RESID 154 (V): 3.641 0.049 1.458 1.270 -1.222 ----- RESID 155 (C): -2.819 -0.007 -1.252 -1.582 1.898 ----- RESID 156 (S): -4.267 0.200 ----- -0.013 -0.584 ----- RESID 157 (P): ----- 0.512 1.027 -1.250 -0.253 ----- RESID 158 (M): 1.111 -0.341 -1.179 1.872 -1.673 ----- RESID 159 (E): 6.810 -0.364 1.251 0.701 -0.933 ----- RESID 160 (E): -2.801 -0.625 -0.128 2.225 0.182 ----- RESID 161 (N): -7.911 -0.056 ----- -6.187 2.431 ----- RESID 162 (P): ----- -0.719 -1.096 -1.246 0.133 ----- RESID 163 (A): 1.196 -0.249 0.383 0.248 -3.160 ----- RESID 164 (Y): 0.763 -0.042 1.572 -4.262 -2.101 ----- RESID 165 (S): -3.682 0.250 1.236 1.629 0.807 ----- RESID 166 (K): -2.576 -0.054 -0.685 1.178 0.483 ----- RESID 167 (L): -1.680 0.704 0.036 -1.618 1.653 ----- RESID 168 (V): -2.171 -0.297 0.781 0.249 -1.264 ----- RESID 169 (M): -0.810 0.098 -0.076 -1.234 -0.902 ----- RESID 170 (F): 1.419 0.090 3.431 -0.154 -1.390 ----- RESID 171 (V): 2.486 -0.063 -0.194 1.210 -0.508 ----- RESID 172 (Q): 6.281 -1.791 -1.851 0.472 -0.273 ----- RESID 173 (T): 1.294 -0.552 -2.329 -1.300 2.713 ----- RESID 174 (E): 2.054 0.925 -0.646 -1.924 0.146 ----- RESID 175 (M): 9.035 1.677 1.294 0.849 1.389 ----- RESID 176 (R): -6.615 -0.047 0.052 1.141 -2.617 ----- RESID 177 (G): 1.124 ----- ----- 2.250 ----- ----- RESID 178 (K): ----- -0.019 0.744 -0.634 0.785 ----- RESID 179 (L): 1.281 -0.863 -0.150 0.409 -1.238 ----- RESID 180 (S): 4.675 -0.103 ----- -0.447 -0.910 ----- RESID 182 (S): ----- -0.190 0.971 -0.520 0.221 ----- RESID 183 (I): 2.715 -0.211 1.499 1.004 -1.331 ----- RESID 184 (I): 1.112 -0.035 0.299 -1.510 -0.355 ----- RESID 185 (E): 0.329 -0.297 1.451 0.037 -0.393 ----- RESID 186 (K): -3.513 -0.120 -0.899 -0.345 0.002 ----- RESID 187 (T): -5.260 0.163 -1.067 -2.133 1.201 ----- RESID 188 (M): 1.147 -0.212 ----- -1.064 -0.512 ----- RESID 189 (P): ----- 0.393 -1.572 0.879 -0.621 ----- RESID 190 (S): -1.791 -0.219 0.201 0.300 -0.820 ----- RESID 191 (N): 0.094 -0.044 1.178 0.772 -2.162 ----- RESID 192 (L): 2.400 -0.131 -0.723 -0.450 -2.453 ----- RESID 193 (V): 3.503 -0.301 0.513 0.763 -0.126 ----- RESID 194 (N): -4.107 -0.105 -0.704 -0.659 -0.946 ----- RESID 195 (F): 0.707 0.092 -1.758 1.309 -0.583 ----- RESID 196 (I): -0.578 -0.317 0.661 -2.008 -3.510 ----- RESID 197 (L): -3.525 -0.074 0.990 -0.494 -1.607 ----- RESID 198 (N): 1.328 0.016 0.661 -1.467 -0.502 ----- RESID 199 (A): 2.917 -0.243 -0.995 -0.139 -2.576 ----- RESID 200 (K): -1.588 -0.510 -0.524 0.902 -0.015 ----- RESID 201 (D): -1.868 0.000 0.848 -0.250 -0.060 ----- RESID 202 (G): 3.101 ----- 0.524 1.167 ----- ----- RESID 203 (I): 0.581 -1.046 -0.654 0.278 -1.735 ----- RESID 204 (K): 1.306 -0.271 -1.406 -1.362 -0.650 ----- RESID 205 (A): -3.311 0.179 -1.208 -2.786 0.590 ----- RESID 206 (H): 0.470 0.006 -1.670 -2.254 0.175 ----- RESID 207 (R): 7.049 -0.099 -0.907 -1.129 -1.289 ----- RESID 208 (T): -1.151 -0.231 ----- 0.220 -0.018 ----- RESID 209 (P): ----- ----- 0.275 -0.205 1.593 ----- RESID 210 (S): -0.188 -0.051 -0.482 -1.995 0.230 ----- RESID 211 (R): 4.413 0.034 -0.795 -0.540 1.116 ----- RESID 212 (R): 0.434 -0.076 -1.248 -2.510 0.163 ----- RESID 213 (G): 0.666 ----- -1.045 0.951 ----- ----- RESID 214 (F): -1.010 -0.087 ----- -0.527 -0.539 ----- RESID 216 (H): ----- ----- 0.098 0.829 -2.238 ----- RESID 217 (N): 3.957 -0.491 0.896 2.356 2.015 ----- RESID 218 (S): -4.199 -0.279 ----- -2.196 -0.190 ----- DATA CS_STAT_INFO N RMS: 3.477 ppm Count: 198 Average Difference: 0.353 +/- 3.468 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 207 Average Difference: 0.044 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 197 Average Difference: 0.110 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.511 ppm Count: 214 Average Difference: 0.352 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 202 Average Difference: 0.204 +/- 1.736 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 120.722 1.611 RESID 2 (D): HA 4.146 4.146 4.392 -0.246 RESID 2 (D): C 176.296 176.296 178.626 -2.330 RESID 2 (D): CA 52.151 52.151 56.586 -4.435 RESID 2 (D): CB 39.756 39.756 40.757 -1.001 RESID 3 (F): N 120.769 120.769 119.361 1.408 RESID 3 (F): HA 4.317 4.317 4.246 0.071 RESID 3 (F): C 177.588 177.588 176.998 0.590 RESID 3 (F): CA 60.179 60.179 61.254 -1.075 RESID 3 (F): CB 38.549 38.549 38.769 -0.220 RESID 4 (K): N 118.096 118.096 117.993 0.103 RESID 4 (K): HA 3.788 3.788 3.976 -0.188 RESID 4 (K): C 178.538 178.538 176.601 1.937 RESID 4 (K): CA 59.115 59.115 57.417 1.698 RESID 4 (K): CB 30.555 30.555 32.051 -1.496 RESID 5 (A): N 121.928 121.928 120.335 1.593 RESID 5 (A): HA 4.018 4.018 4.317 -0.299 RESID 5 (A): C 180.822 180.822 179.143 1.679 RESID 5 (A): CA 54.422 54.422 54.183 0.239 RESID 5 (A): CB 17.757 17.757 19.612 -1.855 RESID 6 (I): N 119.096 119.096 119.676 -0.580 RESID 6 (I): HA 3.618 3.618 4.071 -0.453 RESID 6 (I): C 179.333 179.333 178.137 1.196 RESID 6 (I): CA 64.694 64.694 64.416 0.278 RESID 6 (I): CB 37.945 37.945 38.032 -0.087 RESID 7 (A): N 125.217 125.217 122.339 2.878 RESID 7 (A): HA 3.703 3.703 3.967 -0.264 RESID 7 (A): C 179.191 179.191 179.255 -0.064 RESID 7 (A): CA 54.860 54.860 55.472 -0.612 RESID 7 (A): CB 15.957 15.957 18.284 -2.327 RESID 8 (Q): N 115.811 115.811 116.640 -0.829 RESID 8 (Q): HA 3.837 3.837 3.436 0.401 RESID 8 (Q): C 178.863 178.863 178.252 0.611 RESID 8 (Q): CA 58.629 58.629 58.639 -0.010 RESID 8 (Q): CB 27.625 27.625 28.219 -0.594 RESID 9 (Q): N 119.722 119.722 117.114 2.608 RESID 9 (Q): HA 3.991 3.991 4.135 -0.144 RESID 9 (Q): C 179.015 179.015 177.887 1.128 RESID 9 (Q): CA 58.499 58.499 58.111 0.388 RESID 9 (Q): CB 27.823 27.823 28.670 -0.847 RESID 10 (T): N 117.989 117.989 115.467 2.522 RESID 10 (T): HA 3.624 3.624 4.050 -0.426 RESID 10 (T): C 175.424 175.424 175.892 -0.468 RESID 10 (T): CA 66.689 66.689 65.925 0.764 RESID 10 (T): CB 67.309 67.309 69.129 -1.821 RESID 11 (A): N 124.197 124.197 123.658 0.539 RESID 11 (A): HA 3.954 3.954 4.187 -0.233 RESID 11 (A): C 180.261 180.261 178.905 1.356 RESID 11 (A): CA 55.441 55.441 55.438 0.003 RESID 11 (A): CB 17.787 17.787 18.440 -0.653 RESID 12 (Q): N 116.534 116.534 114.710 1.824 RESID 12 (Q): HA 3.894 3.894 4.239 -0.345 RESID 12 (Q): C 178.687 178.687 176.483 2.204 RESID 12 (Q): CA 58.094 58.094 56.733 1.361 RESID 12 (Q): CB 27.890 27.890 28.558 -0.668 RESID 13 (E): N 121.695 121.695 121.140 0.555 RESID 13 (E): HA 3.652 3.652 4.201 -0.549 RESID 13 (E): C 178.191 178.191 178.593 -0.402 RESID 13 (E): CA 58.995 58.995 58.538 0.458 RESID 13 (E): CB 28.219 28.219 29.615 -1.396 RESID 14 (V): N 119.210 119.210 120.974 -1.764 RESID 14 (V): HA 2.817 2.817 3.486 -0.669 RESID 14 (V): C 177.157 177.157 177.321 -0.164 RESID 14 (V): CA 65.978 65.978 65.424 0.554 RESID 14 (V): CB 30.934 30.934 31.965 -1.031 RESID 15 (L): N 121.125 121.125 120.330 0.795 RESID 15 (L): HA 3.663 3.663 4.209 -0.546 RESID 15 (L): C 179.097 179.097 178.114 0.983 RESID 15 (L): CA 57.935 57.935 57.147 0.788 RESID 15 (L): CB 40.898 40.898 41.616 -0.718 RESID 16 (G): N 104.873 104.873 105.805 -0.932 RESID 16 (G): C 177.490 177.490 175.213 2.277 RESID 16 (G): CA 46.669 46.669 46.980 -0.311 RESID 17 (Y): N 122.752 122.752 116.867 5.885 RESID 17 (Y): HA 4.587 4.587 4.435 0.152 RESID 17 (Y): C 178.789 178.789 176.340 2.449 RESID 17 (Y): CA 56.815 56.815 59.590 -2.775 RESID 17 (Y): CB 34.182 34.182 38.733 -4.551 RESID 18 (N): N 115.698 115.698 117.301 -1.603 RESID 18 (N): HA 4.481 4.481 5.077 -0.596 RESID 18 (N): C 175.851 175.851 176.233 -0.382 RESID 18 (N): CA 55.948 55.948 55.421 0.527 RESID 18 (N): CB 39.822 39.822 39.146 0.676 RESID 19 (R): N 114.982 114.982 118.136 -3.154 RESID 19 (R): HA 4.146 4.146 4.525 -0.379 RESID 19 (R): C 175.244 175.244 175.047 0.197 RESID 19 (R): CA 55.981 55.981 56.366 -0.385 RESID 19 (R): CB 30.491 30.491 31.169 -0.678 RESID 20 (D): N 120.303 120.303 120.958 -0.655 RESID 20 (D): HA 4.684 4.684 4.754 -0.070 RESID 20 (D): C 176.870 176.870 174.657 2.213 RESID 20 (D): CA 52.969 52.969 53.688 -0.719 RESID 20 (D): CB 39.905 39.905 43.771 -3.866 RESID 21 (T): N 116.502 116.502 113.550 2.952 RESID 21 (T): HA 4.667 4.667 3.886 0.781 RESID 21 (T): C 175.068 175.068 173.338 1.730 RESID 21 (T): CA 61.135 61.135 60.971 0.164 RESID 21 (T): CB 68.622 68.622 69.944 -1.322 RESID 22 (S): N 119.005 119.005 121.151 -2.146 RESID 22 (S): HA 4.865 4.865 4.380 0.485 RESID 22 (S): C 173.891 173.891 174.296 -0.405 RESID 22 (S): CA 57.432 57.432 58.078 -0.646 RESID 22 (S): CB 65.304 65.304 64.069 1.235 RESID 23 (G): N 109.247 109.247 111.525 -2.278 RESID 23 (G): C 174.150 174.150 173.654 0.496 RESID 23 (G): CA 45.737 45.737 45.578 0.159 RESID 24 (W): N 120.504 120.504 119.276 1.228 RESID 24 (W): HA 4.270 4.270 5.307 -1.037 RESID 24 (W): C 176.024 176.024 174.561 1.463 RESID 24 (W): CA 56.522 56.522 53.850 2.672 RESID 24 (W): CB 29.949 29.949 31.381 -1.432 RESID 25 (K): N 124.399 124.399 119.124 5.275 RESID 25 (K): HA 4.502 4.502 4.433 0.069 RESID 25 (K): C 176.084 176.084 174.619 1.465 RESID 25 (K): CA 54.223 54.223 55.985 -1.762 RESID 25 (K): CB 33.853 33.853 36.293 -2.440 RESID 26 (V): N 126.821 126.821 126.154 0.667 RESID 26 (V): HA 3.973 3.973 3.936 0.037 RESID 26 (V): C 176.604 176.604 175.828 0.776 RESID 26 (V): CA 64.412 64.412 63.205 1.207 RESID 26 (V): CB 31.115 31.115 31.941 -0.826 RESID 27 (V): N 124.356 124.356 128.666 -4.310 RESID 27 (V): HA 4.462 4.462 4.300 0.162 RESID 27 (V): C 175.963 175.963 174.861 1.102 RESID 27 (V): CA 61.863 61.863 62.486 -0.623 RESID 27 (V): CB 33.011 33.011 32.911 0.100 RESID 28 (K): N 120.454 120.454 120.244 0.210 RESID 28 (K): HA 4.407 4.407 4.547 -0.140 RESID 28 (K): C 173.212 173.212 174.193 -0.981 RESID 28 (K): CA 56.598 56.598 55.345 1.253 RESID 28 (K): CB 35.983 35.983 34.694 1.289 RESID 29 (T): N 120.504 120.504 116.156 4.348 RESID 29 (T): HA 5.244 5.244 5.479 -0.235 RESID 29 (T): C 174.018 174.018 174.020 -0.002 RESID 29 (T): CA 59.868 59.868 59.810 0.058 RESID 29 (T): CB 70.256 70.256 70.799 -0.543 RESID 30 (S): N 120.172 120.172 119.923 0.249 RESID 30 (S): HA 4.659 4.659 4.538 0.121 RESID 30 (S): C 173.559 173.559 172.650 0.909 RESID 30 (S): CA 57.151 57.151 58.083 -0.931 RESID 30 (S): CB 64.401 64.401 63.830 0.571 RESID 31 (K): N 124.389 124.389 120.623 3.766 RESID 31 (K): HA 4.402 4.402 4.037 0.365 RESID 31 (K): CA 57.077 57.077 56.928 0.149 RESID 31 (K): CB 29.046 29.046 31.450 -2.404 RESID 32 (K): HA 3.746 3.746 3.951 -0.205 RESID 32 (K): C 175.741 175.741 174.724 1.017 RESID 32 (K): CA 57.253 57.253 57.618 -0.365 RESID 32 (K): CB 29.089 29.089 31.702 -2.613 RESID 33 (I): N 124.429 124.429 112.827 11.602 RESID 33 (I): HA 4.664 4.664 5.148 -0.484 RESID 33 (I): C 175.558 175.558 174.632 0.926 RESID 33 (I): CA 59.961 59.961 59.090 0.871 RESID 33 (I): CB 38.530 38.530 41.105 -2.575 RESID 34 (T): N 120.542 120.542 120.640 -0.098 RESID 34 (T): HA 4.946 4.946 4.685 0.261 RESID 34 (T): C 173.716 173.716 173.793 -0.077 RESID 34 (T): CA 61.772 61.772 61.532 0.240 RESID 34 (T): CB 70.808 70.808 69.941 0.867 RESID 35 (V): N 127.355 127.355 128.584 -1.229 RESID 35 (V): HA 4.914 4.914 4.447 0.467 RESID 35 (V): C 174.900 174.900 174.533 0.367 RESID 35 (V): CA 60.669 60.669 60.980 -0.311 RESID 35 (V): CB 33.014 33.014 30.495 2.519 RESID 36 (S): N 123.669 123.669 123.656 0.013 RESID 36 (S): HA 5.852 5.852 4.610 1.242 RESID 36 (S): C 172.609 172.609 173.095 -0.486 RESID 36 (S): CA 56.620 56.620 56.825 -0.205 RESID 36 (S): CB 66.104 66.104 62.888 3.216 RESID 37 (S): N 115.683 115.683 123.759 -8.076 RESID 37 (S): HA 5.822 5.822 5.161 0.661 RESID 37 (S): C 173.183 173.183 173.290 -0.107 RESID 37 (S): CA 56.845 56.845 56.754 0.091 RESID 37 (S): CB 67.888 67.888 64.841 3.047 RESID 38 (K): N 117.976 117.976 127.536 -9.560 RESID 38 (K): HA 4.290 4.290 4.652 -0.362 RESID 38 (K): C 173.875 173.875 174.719 -0.844 RESID 38 (K): CA 54.917 54.917 56.016 -1.099 RESID 38 (K): CB 34.697 34.697 35.484 -0.787 RESID 39 (A): N 122.788 122.788 120.719 2.069 RESID 39 (A): HA 4.139 4.139 4.869 -0.730 RESID 39 (A): C 178.207 178.207 176.022 2.185 RESID 39 (A): CA 52.492 52.492 52.106 0.386 RESID 39 (A): CB 17.512 17.512 21.417 -3.905 RESID 40 (S): N 115.317 115.317 119.033 -3.716 RESID 40 (S): HA 3.991 3.991 4.718 -0.727 RESID 40 (S): C 175.788 175.788 174.797 0.991 RESID 40 (S): CA 57.766 57.766 57.473 0.293 RESID 40 (S): CB 62.928 62.928 63.437 -0.509 RESID 41 (R): N 124.352 124.352 126.291 -1.939 RESID 41 (R): HA 4.332 4.332 4.301 0.031 RESID 41 (R): C 176.820 176.820 176.883 -0.063 RESID 41 (R): CA 55.609 55.609 57.952 -2.342 RESID 41 (R): CB 29.732 29.732 30.083 -0.351 RESID 42 (K): N 117.484 117.484 117.317 0.167 RESID 42 (K): HA 4.138 4.138 4.151 -0.013 RESID 42 (K): C 174.695 174.695 176.371 -1.676 RESID 42 (K): CA 54.752 54.752 58.145 -3.393 RESID 42 (K): CB 32.317 32.317 32.218 0.099 RESID 43 (F): N 115.567 115.567 118.880 -3.313 RESID 43 (F): HA 4.480 4.480 4.592 -0.112 RESID 43 (F): C 172.238 172.238 174.338 -2.100 RESID 43 (F): CA 54.147 54.147 58.303 -4.156 RESID 43 (F): CB 38.506 38.506 41.061 -2.555 RESID 44 (H): N 118.366 118.366 120.261 -1.895 RESID 44 (H): HA 4.657 4.657 4.586 0.071 RESID 44 (H): C 173.209 173.209 173.805 -0.596 RESID 44 (H): CA 54.180 54.180 55.894 -1.714 RESID 44 (H): CB 27.387 27.387 30.146 -2.759 RESID 45 (G): N 113.131 113.131 110.195 2.936 RESID 45 (G): C 170.998 170.998 172.496 -1.498 RESID 45 (G): CA 44.204 44.204 45.952 -1.748 RESID 46 (N): N 117.871 117.871 118.701 -0.830 RESID 46 (N): HA 4.936 4.936 5.134 -0.198 RESID 46 (N): C 172.941 172.941 174.240 -1.299 RESID 46 (N): CA 52.825 52.825 52.415 0.410 RESID 46 (N): CB 40.700 40.700 42.338 -1.638 RESID 47 (L): N 122.499 122.499 123.512 -1.013 RESID 47 (L): HA 4.798 4.798 4.943 -0.145 RESID 47 (L): C 174.649 174.649 174.939 -0.290 RESID 47 (L): CA 53.634 53.634 54.392 -0.757 RESID 47 (L): CB 42.959 42.959 44.610 -1.651 RESID 48 (Y): N 123.099 123.099 123.539 -0.440 RESID 48 (Y): HA 5.307 5.307 5.281 0.026 RESID 48 (Y): C 174.407 174.407 174.163 0.244 RESID 48 (Y): CA 57.407 57.407 56.520 0.887 RESID 48 (Y): CB 42.205 42.205 41.317 0.888 RESID 49 (R): N 121.786 121.786 124.871 -3.085 RESID 49 (R): HA 4.892 4.892 5.099 -0.207 RESID 49 (R): C 174.594 174.594 173.795 0.799 RESID 49 (R): CA 53.395 53.395 53.668 -0.273 RESID 49 (R): CB 33.130 33.130 32.830 0.301 RESID 50 (V): N 129.112 129.112 125.239 3.873 RESID 50 (V): HA 5.176 5.176 4.683 0.493 RESID 50 (V): C 173.153 173.153 173.826 -0.673 RESID 50 (V): CA 59.039 59.039 59.710 -0.671 RESID 50 (V): CB 33.643 33.643 34.691 -1.048 RESID 51 (E): N 125.509 125.509 129.006 -3.497 RESID 51 (E): HA 5.616 5.616 5.146 0.470 RESID 51 (E): C 174.947 174.947 174.518 0.429 RESID 51 (E): CA 53.530 53.530 54.682 -1.152 RESID 51 (E): CB 34.069 34.069 32.853 1.216 RESID 52 (G): N 108.717 108.717 112.517 -3.800 RESID 52 (G): C 170.020 170.020 172.300 -2.280 RESID 52 (G): CA 44.267 44.267 44.156 0.111 RESID 53 (I): N 119.599 119.599 124.052 -4.453 RESID 53 (I): HA 4.916 4.916 4.730 0.186 RESID 53 (I): C 176.261 176.261 175.475 0.786 RESID 53 (I): CA 58.666 58.666 61.682 -3.016 RESID 53 (I): CB 38.514 38.514 38.834 -0.320 RESID 54 (I): N 126.831 126.831 127.768 -0.937 RESID 54 (I): HA 4.562 4.562 4.401 0.161 RESID 54 (I): CA 54.774 54.774 57.993 -3.219 RESID 54 (I): CB 39.352 39.352 39.090 0.262 RESID 55 (P): C 173.631 173.631 175.735 -2.104 RESID 55 (P): CA 62.024 62.024 62.775 -0.751 RESID 55 (P): CB 26.734 26.734 29.818 -3.084 RESID 56 (E): N 122.765 122.765 120.593 2.172 RESID 56 (E): HA 4.528 4.528 4.427 0.101 RESID 56 (E): C 174.166 174.166 174.634 -0.468 RESID 56 (E): CA 53.885 53.885 54.235 -0.350 RESID 56 (E): CB 33.707 33.707 32.548 1.159 RESID 57 (S): N 119.748 119.748 115.166 4.582 RESID 57 (S): HA 4.144 4.144 4.980 -0.836 RESID 57 (S): CA 56.583 56.583 56.322 0.261 RESID 57 (S): CB 62.633 62.633 63.418 -0.785 RESID 58 (P): C 179.614 179.614 177.802 1.812 RESID 58 (P): CA 65.360 65.360 65.016 0.344 RESID 58 (P): CB 30.461 30.461 31.595 -1.134 RESID 59 (A): N 120.864 120.864 121.498 -0.634 RESID 59 (A): HA 4.519 4.519 4.111 0.408 RESID 59 (A): C 179.421 179.421 179.304 0.117 RESID 59 (A): CA 54.970 54.970 54.817 0.153 RESID 59 (A): CB 18.206 18.206 18.390 -0.183 RESID 60 (K): N 119.663 119.663 119.207 0.456 RESID 60 (K): HA 3.876 3.876 4.103 -0.227 RESID 60 (K): C 179.075 179.075 178.869 0.206 RESID 60 (K): CA 58.527 58.527 58.838 -0.311 RESID 60 (K): CB 31.790 31.790 32.430 -0.640 RESID 61 (L): N 120.274 120.274 120.428 -0.154 RESID 61 (L): HA 4.395 4.395 4.493 -0.098 RESID 61 (L): C 177.429 177.429 178.263 -0.834 RESID 61 (L): CA 56.969 56.969 58.504 -1.535 RESID 61 (L): CB 41.168 41.168 41.952 -0.784 RESID 62 (S): N 112.635 112.635 112.649 -0.014 RESID 62 (S): HA 3.967 3.967 4.049 -0.082 RESID 62 (S): C 175.145 175.145 175.602 -0.457 RESID 62 (S): CA 61.731 61.731 60.702 1.029 RESID 62 (S): CB 63.288 63.288 62.352 0.936 RESID 63 (D): N 121.374 121.374 120.545 0.829 RESID 63 (D): HA 4.393 4.393 4.232 0.161 RESID 63 (D): C 177.564 177.564 178.055 -0.491 RESID 63 (D): CA 57.802 57.802 56.875 0.927 RESID 63 (D): CB 41.339 41.339 41.205 0.134 RESID 64 (F): N 119.423 119.423 116.834 2.589 RESID 64 (F): HA 3.864 3.864 4.509 -0.645 RESID 64 (F): C 176.624 176.624 177.100 -0.476 RESID 64 (F): CA 60.486 60.486 59.546 0.940 RESID 64 (F): CB 39.444 39.444 39.251 0.194 RESID 65 (L): N 115.895 115.895 116.706 -0.811 RESID 65 (L): HA 3.881 3.881 4.246 -0.365 RESID 65 (L): C 177.118 177.118 177.197 -0.079 RESID 65 (L): CA 55.675 55.675 53.299 2.376 RESID 65 (L): CB 42.014 42.014 39.520 2.494 RESID 66 (Y): N 120.553 120.553 122.056 -1.503 RESID 66 (Y): HA 4.283 4.283 3.896 0.387 RESID 66 (Y): C 176.452 176.452 175.975 0.477 RESID 66 (Y): CA 59.331 59.331 60.967 -1.636 RESID 66 (Y): CB 40.722 40.722 38.428 2.294 RESID 67 (Q): N 115.881 115.881 112.818 3.063 RESID 67 (Q): HA 3.934 3.934 4.214 -0.280 RESID 67 (Q): C 177.130 177.130 175.357 1.773 RESID 67 (Q): CA 55.503 55.503 55.684 -0.181 RESID 67 (Q): CB 27.959 27.959 28.698 -0.739 RESID 68 (T): N 110.296 110.296 112.039 -1.743 RESID 68 (T): HA 4.292 4.292 4.358 -0.066 RESID 68 (T): C 177.759 177.759 173.426 4.333 RESID 68 (T): CA 62.585 62.585 61.758 0.827 RESID 68 (T): CB 68.860 68.860 68.213 0.647 RESID 69 (G): N 109.779 109.779 107.971 1.808 RESID 69 (G): C 174.517 174.517 172.745 1.772 RESID 69 (G): CA 47.352 47.352 45.179 2.173 RESID 70 (D): N 117.895 117.895 118.895 -1.000 RESID 70 (D): HA 4.838 4.838 4.588 0.250 RESID 70 (D): C 176.997 176.997 177.347 -0.350 RESID 70 (D): CA 53.570 53.570 55.181 -1.611 RESID 70 (D): CB 41.634 41.634 40.766 0.869 RESID 71 (R): N 122.868 122.868 120.997 1.871 RESID 71 (R): HA 4.875 4.875 3.256 1.619 RESID 71 (R): C 176.407 176.407 176.179 0.228 RESID 71 (R): CA 57.751 57.751 59.029 -1.278 RESID 71 (R): CB 29.873 29.873 29.170 0.703 RESID 72 (I): N 108.545 108.545 111.970 -3.425 RESID 72 (I): HA 3.631 3.631 4.196 -0.565 RESID 72 (I): C 176.399 176.399 176.917 -0.518 RESID 72 (I): CA 61.770 61.770 62.237 -0.467 RESID 72 (I): CB 36.540 36.540 36.122 0.418 RESID 73 (T): N 114.002 114.002 117.750 -3.748 RESID 73 (T): HA 3.919 3.919 4.531 -0.612 RESID 73 (T): C 174.606 174.606 174.789 -0.183 RESID 73 (T): CA 64.444 64.444 66.216 -1.772 RESID 73 (T): CB 68.375 68.375 70.154 -1.779 RESID 74 (W): N 114.518 114.518 117.442 -2.924 RESID 74 (W): HA 4.808 4.808 4.942 -0.134 RESID 74 (W): C 175.546 175.546 175.118 0.428 RESID 74 (W): CA 54.686 54.686 56.319 -1.633 RESID 74 (W): CB 30.692 30.692 29.833 0.859 RESID 75 (D): N 123.005 123.005 121.578 1.427 RESID 75 (D): HA 4.153 4.153 4.546 -0.393 RESID 75 (D): C 175.117 175.117 176.561 -1.444 RESID 75 (D): CA 52.234 52.234 54.925 -2.691 RESID 75 (D): CB 37.218 37.218 42.660 -5.442 RESID 76 (K): N 120.168 120.168 120.487 -0.319 RESID 76 (K): HA 4.135 4.135 4.545 -0.410 RESID 76 (K): C 176.794 176.794 177.063 -0.269 RESID 76 (K): CA 55.499 55.499 56.694 -1.195 RESID 76 (K): CB 31.013 31.013 33.458 -2.445 RESID 77 (S): N 114.046 114.046 114.305 -0.259 RESID 77 (S): HA 4.265 4.265 4.702 -0.437 RESID 77 (S): C 173.582 173.582 172.621 0.961 RESID 77 (S): CA 59.743 59.743 58.337 1.406 RESID 77 (S): CB 63.740 63.740 64.687 -0.947 RESID 78 (L): N 119.968 119.968 121.133 -1.165 RESID 78 (L): HA 4.667 4.667 4.516 0.151 RESID 78 (L): C 175.475 175.475 175.956 -0.481 RESID 78 (L): CA 53.478 53.478 54.317 -0.839 RESID 78 (L): CB 44.631 44.631 44.410 0.221 RESID 79 (Q): N 115.931 115.931 119.734 -3.803 RESID 79 (Q): HA 4.392 4.392 4.351 0.041 RESID 79 (Q): C 175.220 175.220 174.065 1.155 RESID 79 (Q): CA 56.317 56.317 55.418 0.899 RESID 79 (Q): CB 31.409 31.409 32.673 -1.264 RESID 80 (V): N 118.138 118.138 117.298 0.840 RESID 80 (V): HA 3.987 3.987 4.440 -0.453 RESID 80 (V): C 173.205 173.205 173.571 -0.366 RESID 80 (V): CA 61.277 61.277 60.541 0.736 RESID 80 (V): CB 37.170 37.170 34.821 2.349 RESID 81 (Y): N 128.849 128.849 125.335 3.514 RESID 81 (Y): HA 4.662 4.662 4.743 -0.081 RESID 81 (Y): C 172.310 172.310 173.805 -1.495 RESID 81 (Y): CA 58.316 58.316 55.865 2.451 RESID 81 (Y): CB 38.789 38.789 39.501 -0.712 RESID 82 (N): N 121.701 121.701 121.392 0.309 RESID 82 (N): HA 5.040 5.040 4.781 0.259 RESID 82 (N): C 173.823 173.823 173.693 0.130 RESID 82 (N): CA 50.592 50.592 52.657 -2.066 RESID 82 (N): CB 41.113 41.113 41.719 -0.606 RESID 83 (M): N 124.666 124.666 124.564 0.102 RESID 83 (M): HA 4.677 4.677 4.587 0.090 RESID 83 (M): C 175.280 175.280 176.230 -0.950 RESID 83 (M): CA 55.918 55.918 54.850 1.068 RESID 83 (M): CB 31.103 31.103 31.828 -0.725 RESID 84 (V): N 120.486 120.486 126.693 -6.207 RESID 84 (V): HA 4.378 4.378 4.223 0.155 RESID 84 (V): C 175.646 175.646 176.809 -1.163 RESID 84 (V): CA 61.463 61.463 64.025 -2.562 RESID 84 (V): CB 32.106 32.106 32.364 -0.258 RESID 85 (H): N 119.123 119.123 120.304 -1.181 RESID 85 (H): HA 4.504 4.504 4.753 -0.249 RESID 85 (H): C 172.377 172.377 173.489 -1.112 RESID 85 (H): CA 56.983 56.983 54.905 2.078 RESID 85 (H): CB 32.759 32.759 31.665 1.094 RESID 86 (R): N 130.951 130.951 125.128 5.823 RESID 86 (R): HA 4.284 4.284 4.269 0.015 RESID 86 (R): C 174.136 174.136 175.551 -1.415 RESID 86 (R): CA 55.936 55.936 55.737 0.199 RESID 86 (R): CB 29.547 29.547 31.118 -1.571 RESID 87 (I): N 128.363 128.363 122.145 6.218 RESID 87 (I): HA 3.873 3.873 4.282 -0.409 RESID 87 (I): C 175.677 175.677 176.673 -0.996 RESID 87 (I): CA 63.172 63.172 61.514 1.658 RESID 87 (I): CB 38.594 38.594 38.343 0.251 RESID 88 (D): N 116.735 116.735 118.078 -1.343 RESID 88 (D): HA 4.514 4.514 4.767 -0.253 RESID 88 (D): CA 53.431 53.431 53.995 -0.564 RESID 88 (D): CB 39.982 39.982 42.227 -2.245 RESID 89 (S): HA 4.165 4.165 3.951 0.214 RESID 89 (S): C 174.905 174.905 173.602 1.303 RESID 89 (S): CA 61.560 61.560 61.022 0.538 RESID 89 (S): CB 63.238 63.238 62.496 0.742 RESID 90 (D): N 121.157 121.157 118.581 2.576 RESID 90 (D): HA 4.893 4.893 4.859 0.035 RESID 90 (D): C 174.653 174.653 174.364 0.289 RESID 90 (D): CA 54.794 54.794 54.313 0.481 RESID 90 (D): CB 43.415 43.415 42.666 0.749 RESID 91 (T): N 114.317 114.317 113.790 0.527 RESID 91 (T): HA 5.866 5.866 5.296 0.570 RESID 91 (T): C 174.424 174.424 172.753 1.671 RESID 91 (T): CA 61.596 61.596 61.443 0.153 RESID 91 (T): CB 68.970 68.970 70.142 -1.172 RESID 92 (F): N 124.215 124.215 125.051 -0.836 RESID 92 (F): HA 4.934 4.934 4.909 0.025 RESID 92 (F): C 170.565 170.565 174.284 -3.719 RESID 92 (F): CA 56.119 56.119 55.990 0.129 RESID 92 (F): CB 41.015 41.015 43.538 -2.523 RESID 93 (I): N 118.597 118.597 118.062 0.535 RESID 93 (I): HA 4.807 4.807 4.710 0.097 RESID 93 (I): C 174.565 174.565 174.544 0.021 RESID 93 (I): CA 57.936 57.936 60.330 -2.394 RESID 93 (I): CB 36.938 36.938 40.484 -3.546 RESID 94 (C): N 130.103 130.103 126.766 3.337 RESID 94 (C): HA 5.034 5.034 4.720 0.314 RESID 94 (C): C 172.476 172.476 175.128 -2.652 RESID 94 (C): CA 55.248 55.248 58.213 -2.965 RESID 94 (C): CB 31.075 31.075 28.686 2.389 RESID 95 (H): N 128.284 128.284 128.430 -0.146 RESID 95 (H): HA 5.569 5.569 5.091 0.478 RESID 95 (H): C 173.386 173.386 174.526 -1.140 RESID 95 (H): CA 52.498 52.498 54.627 -2.129 RESID 95 (H): CB 34.160 34.160 28.987 5.173 RESID 96 (T): N 124.458 124.458 121.558 2.900 RESID 96 (T): HA 4.827 4.827 4.693 0.134 RESID 96 (T): C 174.121 174.121 174.159 -0.038 RESID 96 (T): CA 61.040 61.040 63.007 -1.967 RESID 96 (T): CB 70.662 70.662 69.453 1.209 RESID 97 (I): N 122.996 122.996 130.432 -7.436 RESID 97 (I): HA 4.515 4.515 4.384 0.131 RESID 97 (I): C 177.083 177.083 174.819 2.264 RESID 97 (I): CA 60.245 60.245 61.225 -0.980 RESID 97 (I): CB 40.306 40.306 38.087 2.219 RESID 98 (T): N 120.193 120.193 121.821 -1.628 RESID 98 (T): HA 4.638 4.638 4.787 -0.149 RESID 98 (T): C 174.673 174.673 173.391 1.282 RESID 98 (T): CA 62.118 62.118 59.858 2.260 RESID 98 (T): CB 70.283 70.283 71.298 -1.015 RESID 99 (Q): N 116.025 116.025 124.491 -8.466 RESID 99 (Q): HA 4.285 4.285 4.663 -0.378 RESID 99 (Q): C 175.903 175.903 175.654 0.249 RESID 99 (Q): CA 55.308 55.308 54.716 0.592 RESID 99 (Q): CB 28.375 28.375 29.522 -1.147 RESID 100 (S): N 115.526 115.526 118.391 -2.865 RESID 100 (S): HA 4.198 4.198 4.536 -0.338 RESID 100 (S): C 174.014 174.014 173.834 0.180 RESID 100 (S): CA 58.264 58.264 57.995 0.269 RESID 100 (S): CB 63.736 63.736 62.356 1.380 RESID 101 (F): N 121.309 121.309 123.418 -2.109 RESID 101 (F): HA 4.681 4.681 4.574 0.107 RESID 101 (F): C 175.259 175.259 175.851 -0.592 RESID 101 (F): CA 56.171 56.171 58.454 -2.283 RESID 101 (F): CB 40.649 40.649 39.027 1.622 RESID 102 (A): N 123.242 123.242 131.333 -8.091 RESID 102 (A): HA 4.118 4.118 4.111 0.007 RESID 102 (A): C 178.263 178.263 177.220 1.043 RESID 102 (A): CA 52.884 52.884 54.056 -1.172 RESID 102 (A): CB 17.814 17.814 19.649 -1.835 RESID 103 (V): N 119.609 119.609 115.394 4.215 RESID 103 (V): HA 3.634 3.634 4.048 -0.414 RESID 103 (V): C 176.103 176.103 175.333 0.770 RESID 103 (V): CA 62.671 62.671 61.826 0.845 RESID 103 (V): CB 30.424 30.424 32.521 -2.097 RESID 104 (G): N 110.018 110.018 107.992 2.026 RESID 104 (G): C 174.127 174.127 174.936 -0.809 RESID 104 (G): CA 44.724 44.724 44.706 0.018 RESID 105 (S): N 115.066 115.066 115.663 -0.597 RESID 105 (S): HA 4.143 4.143 4.276 -0.133 RESID 105 (S): C 174.142 174.142 174.413 -0.271 RESID 105 (S): CA 59.031 59.031 59.660 -0.629 RESID 105 (S): CB 62.920 62.920 63.448 -0.528 RESID 106 (I): N 121.510 121.510 122.412 -0.902 RESID 106 (I): HA 4.144 4.144 4.216 -0.072 RESID 106 (I): C 175.253 175.253 175.434 -0.181 RESID 106 (I): CA 60.849 60.849 59.946 0.903 RESID 106 (I): CB 38.332 38.332 39.510 -1.178 RESID 107 (S): N 122.966 122.966 123.383 -0.417 RESID 107 (S): HA 4.490 4.490 4.598 -0.108 RESID 107 (S): CA 57.708 57.708 56.147 1.561 RESID 107 (S): CB 61.737 61.737 62.208 -0.471 RESID 108 (P): HA 4.453 4.453 4.377 0.076 RESID 108 (P): C 170.083 170.083 176.050 -5.967 RESID 108 (P): CA 64.208 64.208 63.431 0.777 RESID 108 (P): CB 31.576 31.576 31.665 -0.088 RESID 109 (R): N 125.119 125.119 122.989 2.130 RESID 109 (R): HA 3.884 3.884 4.362 -0.478 RESID 109 (R): C 175.759 175.759 174.712 1.047 RESID 109 (R): CA 52.507 52.507 55.273 -2.766 RESID 109 (R): CB 35.416 35.416 31.899 3.517 RESID 110 (D): N 116.862 116.862 122.821 -5.959 RESID 110 (D): HA 5.446 5.446 4.741 0.705 RESID 110 (D): C 173.021 173.021 174.725 -1.704 RESID 110 (D): CA 50.665 50.665 53.542 -2.877 RESID 110 (D): CB 45.168 45.168 42.514 2.654 RESID 111 (F): N 113.819 113.819 124.377 -10.558 RESID 111 (F): HA 4.794 4.794 4.796 -0.002 RESID 111 (F): C 174.977 174.977 174.689 0.288 RESID 111 (F): CA 56.057 56.057 56.402 -0.345 RESID 111 (F): CB 43.518 43.518 42.594 0.924 RESID 112 (I): N 123.640 123.640 121.688 1.952 RESID 112 (I): HA 4.963 4.963 4.809 0.154 RESID 112 (I): C 173.909 173.909 174.261 -0.352 RESID 112 (I): CA 57.348 57.348 59.668 -2.320 RESID 112 (I): CB 37.257 37.257 38.221 -0.964 RESID 113 (D): N 122.567 122.567 124.632 -2.065 RESID 113 (D): HA 5.307 5.307 4.888 0.419 RESID 113 (D): C 173.411 173.411 175.543 -2.132 RESID 113 (D): CA 52.060 52.060 54.361 -2.301 RESID 113 (D): CB 44.810 44.810 41.644 3.166 RESID 114 (L): N 123.507 123.507 128.486 -4.979 RESID 114 (L): HA 4.450 4.450 4.714 -0.264 RESID 114 (L): C 174.315 174.315 175.187 -0.872 RESID 114 (L): CA 53.454 53.454 55.030 -1.576 RESID 114 (L): CB 44.149 44.149 42.999 1.150 RESID 115 (V): N 130.569 130.569 127.356 3.213 RESID 115 (V): HA 4.400 4.400 5.054 -0.654 RESID 115 (V): C 173.296 173.296 173.487 -0.191 RESID 115 (V): CA 61.470 61.470 59.368 2.102 RESID 115 (V): CB 32.174 32.174 34.258 -2.084 RESID 116 (Y): N 126.918 126.918 130.598 -3.680 RESID 116 (Y): HA 6.164 6.164 5.272 0.892 RESID 116 (Y): C 173.673 173.673 174.084 -0.411 RESID 116 (Y): CA 53.935 53.935 55.755 -1.820 RESID 116 (Y): CB 43.076 43.076 40.840 2.236 RESID 117 (I): N 126.112 126.112 130.495 -4.383 RESID 117 (I): HA 5.021 5.021 4.454 0.567 RESID 117 (I): CA 57.189 57.189 60.576 -3.387 RESID 117 (I): CB 40.943 40.943 37.331 3.612 RESID 118 (K): HA 3.780 3.780 4.339 -0.559 RESID 118 (K): C 173.257 173.257 174.675 -1.418 RESID 118 (K): CA 54.140 54.140 54.757 -0.617 RESID 118 (K): CB 35.249 35.249 35.604 -0.355 RESID 119 (R): N 125.399 125.399 126.322 -0.923 RESID 119 (R): HA 4.804 4.804 5.204 -0.400 RESID 119 (R): C 175.845 175.845 175.489 0.356 RESID 119 (R): CA 54.840 54.840 54.571 0.269 RESID 119 (R): CB 29.686 29.686 31.475 -1.789 RESID 120 (Y): N 122.871 122.871 126.534 -3.663 RESID 120 (Y): HA 4.501 4.501 4.356 0.145 RESID 120 (Y): C 175.827 175.827 175.592 0.235 RESID 120 (Y): CA 57.006 57.006 57.714 -0.708 RESID 120 (Y): CB 40.326 40.326 38.456 1.870 RESID 121 (E): N 119.532 119.532 127.513 -7.981 RESID 121 (E): HA 4.147 4.147 4.024 0.123 RESID 121 (E): C 176.649 176.649 177.138 -0.489 RESID 121 (E): CA 56.898 56.898 58.020 -1.122 RESID 121 (E): CB 29.281 29.281 27.942 1.339 RESID 122 (G): N 109.404 109.404 111.293 -1.889 RESID 122 (G): C 175.257 175.257 174.192 1.065 RESID 122 (G): CA 45.799 45.799 45.532 0.267 RESID 123 (N): N 112.914 112.914 117.309 -4.395 RESID 123 (N): HA 4.328 4.328 4.844 -0.516 RESID 123 (N): C 171.712 171.712 173.507 -1.795 RESID 123 (N): CA 54.040 54.040 53.502 0.538 RESID 123 (N): CB 36.694 36.694 40.936 -4.242 RESID 124 (M): N 114.896 114.896 118.161 -3.265 RESID 124 (M): HA 5.182 5.182 5.191 -0.009 RESID 124 (M): C 173.877 173.877 174.008 -0.131 RESID 124 (M): CA 53.750 53.750 55.683 -1.933 RESID 124 (M): CB 34.239 34.239 36.624 -2.385 RESID 125 (N): N 124.535 124.535 123.918 0.617 RESID 125 (N): HA 5.566 5.566 5.160 0.406 RESID 125 (N): C 173.916 173.916 174.437 -0.521 RESID 125 (N): CA 51.420 51.420 53.032 -1.612 RESID 125 (N): CB 42.107 42.107 38.760 3.347 RESID 126 (I): N 120.766 120.766 122.496 -1.730 RESID 126 (I): HA 5.400 5.400 5.189 0.211 RESID 126 (I): C 175.992 175.992 174.358 1.634 RESID 126 (I): CA 60.229 60.229 59.371 0.858 RESID 126 (I): CB 40.568 40.568 40.977 -0.409 RESID 127 (I): N 131.913 131.913 125.455 6.458 RESID 127 (I): HA 5.050 5.050 5.084 -0.034 RESID 127 (I): C 174.799 174.799 175.161 -0.362 RESID 127 (I): CA 59.891 59.891 59.211 0.680 RESID 127 (I): CB 39.772 39.772 38.536 1.236 RESID 128 (S): N 122.400 122.400 123.894 -1.494 RESID 128 (S): HA 5.580 5.580 4.892 0.688 RESID 128 (S): C 172.763 172.763 174.346 -1.583 RESID 128 (S): CA 56.187 56.187 57.131 -0.944 RESID 128 (S): CB 66.656 66.656 63.582 3.074 RESID 129 (S): N 113.947 113.947 121.092 -7.145 RESID 129 (S): HA 5.704 5.704 5.556 0.148 RESID 129 (S): C 172.571 172.571 173.915 -1.344 RESID 129 (S): CA 55.889 55.889 56.595 -0.706 RESID 129 (S): CB 66.425 66.425 65.969 0.456 RESID 130 (K): N 117.050 117.050 122.609 -5.559 RESID 130 (K): HA 3.882 3.882 4.730 -0.848 RESID 130 (K): C 174.646 174.646 175.601 -0.955 RESID 130 (K): CA 55.295 55.295 54.953 0.342 RESID 130 (K): CB 35.341 35.341 35.983 -0.642 RESID 131 (S): N 122.397 122.397 121.224 1.173 RESID 131 (S): HA 4.468 4.468 4.601 -0.133 RESID 131 (S): C 172.284 172.284 174.169 -1.885 RESID 131 (S): CA 59.160 59.160 58.975 0.185 RESID 131 (S): CB 63.528 63.528 62.746 0.782 RESID 132 (V): N 110.802 110.802 126.727 -15.925 RESID 132 (V): HA 4.664 4.664 4.076 0.588 RESID 132 (V): C 174.298 174.298 174.501 -0.203 RESID 132 (V): CA 58.311 58.311 60.468 -2.157 RESID 132 (V): CB 36.268 36.268 34.614 1.654 RESID 133 (D): N 120.638 120.638 128.680 -8.042 RESID 133 (D): HA 4.669 4.669 3.793 0.876 RESID 133 (D): C 175.097 175.097 174.990 0.107 RESID 133 (D): CA 53.626 53.626 53.444 0.182 RESID 133 (D): CB 41.293 41.293 38.855 2.438 RESID 134 (F): N 124.955 124.955 120.439 4.516 RESID 134 (F): HA 5.197 5.197 5.100 0.097 RESID 134 (F): CA 53.945 53.945 54.616 -0.671 RESID 134 (F): CB 41.914 41.914 37.952 3.962 RESID 135 (P): HA 4.156 4.156 3.958 0.198 RESID 135 (P): C 176.345 176.345 176.503 -0.158 RESID 135 (P): CA 64.849 64.849 65.039 -0.190 RESID 135 (P): CB 31.656 31.656 30.984 0.672 RESID 136 (E): N 114.527 114.527 113.068 1.459 RESID 136 (E): HA 3.775 3.775 3.933 -0.158 RESID 136 (E): C 175.166 175.166 176.531 -1.365 RESID 136 (E): CA 57.898 57.898 56.621 1.276 RESID 136 (E): CB 29.097 29.097 28.842 0.255 RESID 137 (Y): N 117.394 117.394 121.296 -3.902 RESID 137 (Y): HA 4.508 4.508 4.300 0.208 RESID 137 (Y): CA 55.684 55.684 60.816 -5.132 RESID 137 (Y): CB 39.825 39.825 37.007 2.818 RESID 139 (P): HA 4.302 4.302 4.494 -0.192 RESID 139 (P): C 175.921 175.921 176.407 -0.486 RESID 139 (P): CA 63.487 63.487 62.113 1.374 RESID 139 (P): CB 31.420 31.420 32.798 -1.378 RESID 140 (S): N 120.624 120.624 114.406 6.218 RESID 140 (S): HA 4.801 4.801 4.765 0.036 RESID 140 (S): C 174.609 174.609 174.986 -0.377 RESID 140 (S): CA 56.170 56.170 57.721 -1.551 RESID 140 (S): CB 66.261 66.261 64.972 1.289 RESID 141 (S): N 114.421 114.421 114.257 0.164 RESID 141 (S): HA 3.930 3.930 4.476 -0.545 RESID 141 (S): C 175.136 175.136 175.694 -0.558 RESID 141 (S): CA 59.248 59.248 59.870 -0.622 RESID 141 (S): CB 62.890 62.890 63.356 -0.466 RESID 142 (N): N 117.111 117.111 118.399 -1.288 RESID 142 (N): HA 4.138 4.138 4.533 -0.395 RESID 142 (N): C 173.560 173.560 175.272 -1.712 RESID 142 (N): CA 54.284 54.284 54.466 -0.182 RESID 142 (N): CB 38.419 38.419 38.427 -0.008 RESID 143 (Y): N 113.817 113.817 118.525 -4.708 RESID 143 (Y): HA 4.667 4.667 4.561 0.106 RESID 143 (Y): C 175.094 175.094 174.977 0.117 RESID 143 (Y): CA 54.238 54.238 58.146 -3.908 RESID 143 (Y): CB 41.456 41.456 39.105 2.352 RESID 144 (I): N 123.405 123.405 124.419 -1.014 RESID 144 (I): HA 3.986 3.986 4.471 -0.485 RESID 144 (I): C 174.733 174.733 174.726 0.007 RESID 144 (I): CA 60.407 60.407 59.137 1.270 RESID 144 (I): CB 38.228 38.228 39.504 -1.276 RESID 145 (R): N 129.790 129.790 130.400 -0.610 RESID 145 (R): HA 4.949 4.949 4.688 0.261 RESID 145 (R): C 176.201 176.201 177.044 -0.843 RESID 145 (R): CA 52.885 52.885 55.603 -2.718 RESID 145 (R): CB 26.459 26.459 29.201 -2.743 RESID 146 (G): N 117.026 117.026 114.001 3.025 RESID 146 (G): C 171.220 171.220 173.361 -2.141 RESID 146 (G): CA 43.501 43.501 45.443 -1.942 RESID 147 (Y): N 119.717 119.717 128.668 -8.951 RESID 147 (Y): HA 4.265 4.265 4.561 -0.296 RESID 147 (Y): C 172.951 172.951 174.973 -2.022 RESID 147 (Y): CA 58.658 58.658 56.520 2.138 RESID 147 (Y): CB 42.261 42.261 37.755 4.506 RESID 148 (N): N 126.464 126.464 127.139 -0.675 RESID 148 (N): HA 5.002 5.002 4.743 0.259 RESID 148 (N): C 175.217 175.217 174.639 0.578 RESID 148 (N): CA 52.824 52.824 52.753 0.071 RESID 148 (N): CB 37.764 37.764 38.010 -0.246 RESID 149 (H): N 125.914 125.914 125.738 0.176 RESID 149 (H): HA 4.493 4.493 4.381 0.112 RESID 149 (H): CA 57.073 57.073 55.896 1.177 RESID 149 (H): CB 28.008 28.008 29.683 -1.675 RESID 150 (P): HA 4.006 4.006 4.209 -0.203 RESID 150 (P): C 174.161 174.161 176.117 -1.956 RESID 150 (P): CA 65.224 65.224 64.065 1.159 RESID 150 (P): CB 29.640 29.640 30.146 -0.506 RESID 151 (C): N 118.319 118.319 115.916 2.403 RESID 151 (C): HA 4.915 4.915 4.487 0.428 RESID 151 (C): C 172.580 172.580 173.946 -1.366 RESID 151 (C): CA 55.904 55.904 56.160 -0.256 RESID 151 (C): CB 30.326 30.326 30.753 -0.427 RESID 152 (G): N 104.204 104.204 106.895 -2.691 RESID 152 (G): C 171.543 171.543 172.051 -0.508 RESID 152 (G): CA 45.960 45.960 45.731 0.229 RESID 153 (F): N 117.126 117.126 120.813 -3.687 RESID 153 (F): HA 5.329 5.329 4.897 0.432 RESID 153 (F): C 174.018 174.018 173.514 0.504 RESID 153 (F): CA 55.592 55.592 57.882 -2.290 RESID 153 (F): CB 42.285 42.285 41.675 0.610 RESID 154 (V): N 123.983 123.983 123.502 0.481 RESID 154 (V): HA 4.663 4.663 4.740 -0.077 RESID 154 (V): C 175.657 175.657 173.776 1.881 RESID 154 (V): CA 61.516 61.516 60.078 1.438 RESID 154 (V): CB 32.126 32.126 34.780 -2.654 RESID 155 (C): N 125.801 125.801 127.333 -1.532 RESID 155 (C): HA 5.249 5.249 5.314 -0.065 RESID 155 (C): C 173.181 173.181 174.062 -0.881 RESID 155 (C): CA 56.088 56.088 56.705 -0.617 RESID 155 (C): CB 29.671 29.671 28.881 0.790 RESID 156 (S): N 118.541 118.541 125.925 -7.384 RESID 156 (S): HA 5.217 5.217 5.389 -0.172 RESID 156 (S): CA 56.150 56.150 56.184 -0.034 RESID 156 (S): CB 63.146 63.146 64.507 -1.361 RESID 157 (P): HA 4.787 4.787 4.231 0.556 RESID 157 (P): C 177.207 177.207 176.427 0.780 RESID 157 (P): CA 62.404 62.404 63.835 -1.431 RESID 157 (P): CB 31.574 31.574 31.738 -0.164 RESID 158 (M): N 124.337 124.337 124.339 -0.002 RESID 158 (M): HA 4.137 4.137 4.501 -0.364 RESID 158 (M): C 177.137 177.137 178.480 -1.343 RESID 158 (M): CA 55.442 55.442 54.211 1.231 RESID 158 (M): CB 31.358 31.358 33.080 -1.722 RESID 159 (E): N 127.758 127.758 120.716 7.042 RESID 159 (E): HA 3.770 3.770 4.123 -0.353 RESID 159 (E): C 178.075 178.075 176.637 1.438 RESID 159 (E): CA 59.796 59.796 58.769 1.027 RESID 159 (E): CB 28.778 28.778 29.424 -0.645 RESID 160 (E): N 114.635 114.635 117.271 -2.636 RESID 160 (E): HA 4.011 4.011 4.599 -0.588 RESID 160 (E): C 176.361 176.361 176.691 -0.330 RESID 160 (E): CA 57.112 57.112 54.862 2.250 RESID 160 (E): CB 28.931 28.931 28.417 0.514 RESID 161 (N): N 112.561 112.561 121.045 -8.484 RESID 161 (N): HA 4.666 4.666 4.508 0.158 RESID 161 (N): CA 50.668 50.668 57.746 -7.078 RESID 161 (N): CB 37.895 37.895 36.620 1.275 RESID 162 (P): HA 3.656 3.656 4.398 -0.742 RESID 162 (P): C 175.517 175.517 176.417 -0.900 RESID 162 (P): CA 63.654 63.654 64.570 -0.917 RESID 162 (P): CB 31.431 31.431 31.443 -0.012 RESID 163 (A): N 119.302 119.302 118.673 0.629 RESID 163 (A): HA 4.138 4.138 4.376 -0.238 RESID 163 (A): C 175.884 175.884 175.571 0.313 RESID 163 (A): CA 52.124 52.124 51.996 0.128 RESID 163 (A): CB 18.183 18.183 21.292 -3.109 RESID 164 (Y): N 117.746 117.746 116.304 1.442 RESID 164 (Y): HA 4.903 4.903 4.950 -0.047 RESID 164 (Y): C 175.333 175.333 173.865 1.468 RESID 164 (Y): CA 53.047 53.047 57.309 -4.262 RESID 164 (Y): CB 40.030 40.030 42.600 -2.570 RESID 165 (S): N 113.196 113.196 116.453 -3.257 RESID 165 (S): HA 5.198 5.198 5.028 0.170 RESID 165 (S): C 173.920 173.920 172.729 1.191 RESID 165 (S): CA 58.270 58.270 56.825 1.445 RESID 165 (S): CB 66.644 66.644 65.920 0.724 RESID 166 (K): N 124.211 124.211 127.632 -3.421 RESID 166 (K): HA 4.467 4.467 4.613 -0.146 RESID 166 (K): C 174.470 174.470 175.054 -0.584 RESID 166 (K): CA 55.851 55.851 54.507 1.345 RESID 166 (K): CB 32.848 32.848 32.642 0.205 RESID 167 (L): N 129.203 129.203 130.677 -1.474 RESID 167 (L): HA 5.217 5.217 4.451 0.766 RESID 167 (L): C 174.058 174.058 174.087 -0.029 RESID 167 (L): CA 52.767 52.767 54.104 -1.337 RESID 167 (L): CB 43.964 43.964 42.003 1.961 RESID 168 (V): N 125.520 125.520 127.907 -2.387 RESID 168 (V): HA 4.808 4.808 5.113 -0.305 RESID 168 (V): C 173.878 173.878 172.928 0.950 RESID 168 (V): CA 60.375 60.375 59.739 0.636 RESID 168 (V): CB 33.519 33.519 34.895 -1.376 RESID 169 (M): N 127.688 127.688 128.114 -0.426 RESID 169 (M): HA 5.230 5.230 4.829 0.401 RESID 169 (M): C 173.811 173.811 173.563 0.248 RESID 169 (M): CA 52.459 52.459 53.831 -1.372 RESID 169 (M): CB 36.031 36.031 36.754 -0.723 RESID 170 (F): N 122.586 122.586 121.906 0.680 RESID 170 (F): HA 5.822 5.822 5.343 0.479 RESID 170 (F): C 175.993 175.993 174.660 1.333 RESID 170 (F): CA 56.405 56.405 56.276 0.129 RESID 170 (F): CB 41.772 41.772 41.950 -0.178 RESID 171 (V): N 123.507 123.507 121.548 1.959 RESID 171 (V): HA 4.147 4.147 4.469 -0.322 RESID 171 (V): C 173.402 173.402 173.871 -0.469 RESID 171 (V): CA 61.800 61.800 60.668 1.132 RESID 171 (V): CB 35.886 35.886 34.624 1.262 RESID 172 (Q): N 134.714 134.714 129.285 5.429 RESID 172 (Q): HA 3.104 3.104 4.719 -1.615 RESID 172 (Q): C 173.141 173.141 175.185 -2.044 RESID 172 (Q): CA 54.422 54.422 54.244 0.178 RESID 172 (Q): CB 30.103 30.103 30.171 -0.068 RESID 173 (T): N 120.184 120.184 117.428 2.756 RESID 173 (T): HA 3.609 3.609 4.478 -0.869 RESID 173 (T): C 171.989 171.989 174.179 -2.190 RESID 173 (T): CA 62.952 62.952 64.620 -1.668 RESID 173 (T): CB 71.553 71.553 69.517 2.036 RESID 174 (E): N 128.268 128.268 124.294 3.974 RESID 174 (E): HA 4.514 4.514 4.182 0.332 RESID 174 (E): C 175.466 175.466 176.555 -1.089 RESID 174 (E): CA 54.671 54.671 57.360 -2.689 RESID 174 (E): CB 30.415 30.415 30.240 0.175 RESID 175 (M): N 124.587 124.587 113.704 10.883 RESID 175 (M): HA 5.188 5.188 4.112 1.076 RESID 175 (M): C 176.764 176.764 175.456 1.308 RESID 175 (M): CA 56.076 56.076 55.920 0.156 RESID 175 (M): CB 31.805 31.805 31.041 0.764 RESID 176 (R): N 110.921 110.921 119.156 -8.235 RESID 176 (R): HA 3.997 3.997 4.391 -0.394 RESID 176 (R): C 176.168 176.168 176.551 -0.383 RESID 176 (R): CA 57.217 57.217 56.619 0.598 RESID 176 (R): CB 27.100 27.100 29.672 -2.572 RESID 177 (G): N 108.697 108.697 107.786 0.911 RESID 177 (G): CA 45.863 45.863 44.111 1.752 RESID 178 (K): HA 4.269 4.269 3.941 0.328 RESID 178 (K): C 175.891 175.891 175.209 0.682 RESID 178 (K): CA 55.359 55.359 56.694 -1.335 RESID 178 (K): CB 31.405 31.405 29.774 1.631 RESID 179 (L): N 122.466 122.466 116.295 6.171 RESID 179 (L): HA 3.824 3.824 4.653 -0.829 RESID 179 (L): C 176.402 176.402 175.187 1.215 RESID 179 (L): CA 54.452 54.452 53.741 0.711 RESID 179 (L): CB 42.189 42.189 44.457 -2.268 RESID 180 (S): N 121.212 121.212 115.092 6.120 RESID 180 (S): HA 4.867 4.867 4.924 -0.057 RESID 180 (S): CA 55.597 55.597 56.418 -0.821 RESID 180 (S): CB 63.301 63.301 64.079 -0.778 RESID 182 (S): HA 4.118 4.118 4.383 -0.265 RESID 182 (S): C 176.696 176.696 175.691 1.005 RESID 182 (S): CA 60.481 60.481 60.445 0.036 RESID 182 (S): CB 62.955 62.955 62.797 0.158 RESID 183 (I): N 122.305 122.305 120.717 1.588 RESID 183 (I): HA 3.900 3.900 3.939 -0.039 RESID 183 (I): C 179.089 179.089 177.597 1.492 RESID 183 (I): CA 63.013 63.013 61.855 1.158 RESID 183 (I): CB 36.898 36.898 37.606 -0.708 RESID 184 (I): N 122.697 122.697 121.140 1.557 RESID 184 (I): HA 3.627 3.627 3.545 0.082 RESID 184 (I): C 177.709 177.709 177.630 0.079 RESID 184 (I): CA 64.723 64.723 65.786 -1.063 RESID 184 (I): CB 37.561 37.561 37.587 -0.026 RESID 185 (E): N 118.506 118.506 119.583 -1.077 RESID 185 (E): HA 3.890 3.890 3.920 -0.030 RESID 185 (E): C 178.186 178.186 178.336 -0.150 RESID 185 (E): CA 58.762 58.762 60.018 -1.256 RESID 185 (E): CB 29.171 29.171 29.224 -0.053 RESID 186 (K): N 114.808 114.808 113.894 0.914 RESID 186 (K): HA 4.187 4.187 4.377 -0.190 RESID 186 (K): C 178.163 178.163 177.898 0.265 RESID 186 (K): CA 57.803 57.803 57.232 0.571 RESID 186 (K): CB 32.701 32.701 32.633 0.068 RESID 187 (T): N 111.954 111.954 114.441 -2.487 RESID 187 (T): HA 4.270 4.270 4.262 0.008 RESID 187 (T): C 175.235 175.235 176.128 -0.893 RESID 187 (T): CA 63.578 63.578 64.506 -0.928 RESID 187 (T): CB 70.026 70.026 69.493 0.533 RESID 188 (M): N 120.527 120.527 120.335 0.192 RESID 188 (M): HA 4.202 4.202 4.524 -0.322 RESID 188 (M): CA 58.468 58.468 59.203 -0.735 RESID 188 (M): CB 28.241 28.241 28.791 -0.550 RESID 189 (P): HA 4.652 4.652 4.184 0.468 RESID 189 (P): C 177.602 177.602 178.785 -1.183 RESID 189 (P): CA 66.804 66.804 66.070 0.734 RESID 189 (P): CB 30.449 30.449 30.901 -0.452 RESID 190 (S): N 110.900 110.900 113.056 -2.156 RESID 190 (S): HA 3.977 3.977 4.314 -0.337 RESID 190 (S): C 175.984 175.984 176.256 -0.272 RESID 190 (S): CA 61.750 61.750 61.379 0.371 RESID 190 (S): CB 62.325 62.325 62.874 -0.549 RESID 191 (N): N 121.031 121.031 120.736 0.295 RESID 191 (N): HA 4.272 4.272 4.751 -0.479 RESID 191 (N): C 178.275 178.275 177.283 0.992 RESID 191 (N): CA 55.483 55.483 55.426 0.057 RESID 191 (N): CB 36.791 36.791 39.054 -2.263 RESID 192 (L): N 121.382 121.382 120.576 0.806 RESID 192 (L): HA 4.143 4.143 4.144 -0.001 RESID 192 (L): C 178.225 178.225 178.926 -0.701 RESID 192 (L): CA 57.525 57.525 58.329 -0.804 RESID 192 (L): CB 39.718 39.718 41.921 -2.203 RESID 193 (V): N 118.953 118.953 115.964 2.989 RESID 193 (V): HA 3.461 3.461 3.663 -0.202 RESID 193 (V): C 177.582 177.582 177.622 -0.040 RESID 193 (V): CA 66.785 66.785 66.201 0.584 RESID 193 (V): CB 31.452 31.452 31.510 -0.058 RESID 194 (N): N 115.355 115.355 119.505 -4.150 RESID 194 (N): HA 4.319 4.319 4.524 -0.205 RESID 194 (N): C 176.538 176.538 177.761 -1.223 RESID 194 (N): CA 55.552 55.552 56.588 -1.036 RESID 194 (N): CB 37.290 37.290 38.644 -1.354 RESID 195 (F): N 120.561 120.561 121.553 -0.992 RESID 195 (F): HA 4.430 4.430 4.519 -0.089 RESID 195 (F): C 176.703 176.703 177.718 -1.015 RESID 195 (F): CA 61.565 61.565 61.645 -0.080 RESID 195 (F): CB 37.876 37.876 39.470 -1.594 RESID 196 (I): N 118.417 118.417 119.861 -1.444 RESID 196 (I): HA 3.456 3.456 3.813 -0.357 RESID 196 (I): C 178.123 178.123 177.266 0.857 RESID 196 (I): CA 62.749 62.749 64.375 -1.626 RESID 196 (I): CB 34.434 34.434 37.941 -3.507 RESID 197 (L): N 118.857 118.857 122.195 -3.338 RESID 197 (L): HA 3.774 3.774 3.846 -0.072 RESID 197 (L): C 179.890 179.890 178.803 1.087 RESID 197 (L): CA 57.945 57.945 58.382 -0.437 RESID 197 (L): CB 39.785 39.785 41.337 -1.552 RESID 198 (N): N 119.506 119.506 117.775 1.731 RESID 198 (N): HA 4.525 4.525 4.456 0.069 RESID 198 (N): C 177.919 177.919 177.364 0.555 RESID 198 (N): CA 55.340 55.340 56.616 -1.276 RESID 198 (N): CB 37.134 37.134 37.745 -0.611 RESID 199 (A): N 126.144 126.144 123.082 3.062 RESID 199 (A): HA 2.786 2.786 2.939 -0.153 RESID 199 (A): C 178.158 178.158 178.934 -0.776 RESID 199 (A): CA 54.439 54.439 54.325 0.114 RESID 199 (A): CB 15.862 15.862 18.420 -2.558 RESID 200 (K): N 116.813 116.813 118.479 -1.666 RESID 200 (K): HA 3.363 3.363 3.874 -0.511 RESID 200 (K): C 178.280 178.280 179.002 -0.722 RESID 200 (K): CA 59.678 59.678 58.644 1.034 RESID 200 (K): CB 31.679 31.679 31.933 -0.254 RESID 201 (D): N 117.272 117.272 118.003 -0.731 RESID 201 (D): HA 4.304 4.304 4.442 -0.138 RESID 201 (D): C 179.052 179.052 178.219 0.833 RESID 201 (D): CA 56.524 56.524 56.453 0.071 RESID 201 (D): CB 40.353 40.353 41.108 -0.755 RESID 202 (G): N 109.550 109.550 107.713 1.837 RESID 202 (G): C 176.028 176.028 175.653 0.375 RESID 202 (G): CA 46.636 46.636 45.880 0.756 RESID 203 (I): N 121.798 121.798 120.362 1.436 RESID 203 (I): HA 2.838 2.838 3.761 -0.923 RESID 203 (I): C 176.415 176.415 176.462 -0.047 RESID 203 (I): CA 62.922 62.922 62.752 0.170 RESID 203 (I): CB 36.512 36.512 38.142 -1.630 RESID 204 (K): N 121.333 121.333 117.980 3.353 RESID 204 (K): HA 3.814 3.814 4.077 -0.263 RESID 204 (K): C 177.319 177.319 178.384 -1.065 RESID 204 (K): CA 57.584 57.584 58.489 -0.905 RESID 204 (K): CB 31.693 31.693 32.664 -0.971 RESID 205 (A): N 119.976 119.976 122.903 -2.927 RESID 205 (A): HA 4.141 4.141 4.000 0.141 RESID 205 (A): C 177.475 177.475 178.870 -1.395 RESID 205 (A): CA 52.217 52.217 54.615 -2.398 RESID 205 (A): CB 18.558 18.558 18.405 0.153 RESID 206 (H): N 118.355 118.355 116.497 1.858 RESID 206 (H): HA 4.370 4.370 4.482 -0.112 RESID 206 (H): C 174.923 174.923 175.628 -0.705 RESID 206 (H): CA 56.585 56.585 57.871 -1.286 RESID 206 (H): CB 30.425 30.425 30.353 0.072 RESID 207 (R): N 123.431 123.431 116.961 6.470 RESID 207 (R): HA 4.171 4.171 4.444 -0.273 RESID 207 (R): C 175.670 175.670 175.629 0.041 RESID 207 (R): CA 55.322 55.322 56.210 -0.888 RESID 207 (R): CB 30.351 30.351 31.986 -1.635 RESID 208 (T): N 117.776 117.776 118.718 -0.942 RESID 208 (T): HA 4.409 4.409 4.736 -0.327 RESID 208 (T): CA 59.768 59.768 60.327 -0.558 RESID 208 (T): CB 69.162 69.162 69.179 -0.017 RESID 209 (P): C 176.817 176.817 175.680 1.137 RESID 209 (P): CA 63.045 63.045 63.752 -0.707 RESID 209 (P): CB 31.640 31.640 30.216 1.424 RESID 210 (S): N 116.105 116.105 115.472 0.633 RESID 210 (S): HA 4.267 4.267 4.539 -0.272 RESID 210 (S): C 174.635 174.635 175.201 -0.566 RESID 210 (S): CA 58.149 58.149 57.675 0.474 RESID 210 (S): CB 63.472 63.472 63.325 0.146 RESID 211 (R): N 122.951 122.951 120.242 2.709 RESID 211 (R): HA 4.482 4.482 4.084 0.398 RESID 211 (R): C 176.038 176.038 175.678 0.360 RESID 211 (R): CA 55.650 55.650 55.193 0.457 RESID 211 (R): CB 30.351 30.351 29.547 0.804 RESID 212 (R): N 121.966 121.966 118.610 3.356 RESID 212 (R): HA 4.139 4.139 4.115 0.024 RESID 212 (R): C 176.569 176.569 176.490 0.079 RESID 212 (R): CA 56.022 56.022 57.121 -1.099 RESID 212 (R): CB 30.309 30.309 29.679 0.630 RESID 213 (G): N 109.756 109.756 109.168 0.588 RESID 213 (G): C 173.529 173.529 173.031 0.498 RESID 213 (G): CA 44.745 44.745 44.525 0.220 RESID 214 (F): N 119.740 119.740 121.563 -1.823 RESID 214 (F): HA 4.433 4.433 4.462 -0.029 RESID 214 (F): CA 57.261 57.261 58.719 -1.458 RESID 214 (F): CB 39.163 39.163 40.109 -0.947 RESID 216 (H): C 173.710 173.710 175.922 -2.212 RESID 216 (H): CA 55.699 55.699 55.788 -0.088 RESID 216 (H): CB 30.267 30.267 28.248 2.019 RESID 217 (N): N 125.295 125.295 123.835 1.460 RESID 217 (N): HA 4.392 4.392 4.818 -0.426 RESID 217 (N): C 176.190 176.190 175.178 1.012 RESID 217 (N): CA 54.567 54.567 53.743 0.824 RESID 217 (N): CB 40.400 40.400 37.360 3.040 RESID 218 (S): N 115.420 115.420 116.184 -0.764 RESID 218 (S): HA 4.155 4.155 4.522 -0.367 RESID 218 (S): CA 58.189 58.189 58.504 -0.315 RESID 218 (S): CB 63.538 63.538 63.877 -0.339 N HA C CA CB H RESID 3 (F): 1.408 0.071 0.590 -1.075 -0.220 ----- RESID 4 (K): 0.103 -0.188 1.937 1.698 -1.496 ----- RESID 5 (A): 1.593 -0.299 1.679 0.239 -1.855 ----- RESID 6 (I): -0.580 -0.453 1.196 0.278 -0.087 ----- RESID 7 (A): 2.878 -0.264 -0.064 -0.612 -2.327 ----- RESID 8 (Q): -0.829 0.401 0.611 -0.010 -0.594 ----- RESID 9 (Q): 2.608 -0.144 1.128 0.388 -0.847 ----- RESID 10 (T): 2.522 -0.426 -0.468 0.764 -1.821 ----- RESID 11 (A): 0.539 -0.233 1.356 0.003 -0.653 ----- RESID 12 (Q): 1.824 -0.345 2.204 1.361 -0.668 ----- RESID 13 (E): 0.555 -0.549 -0.402 0.458 -1.396 ----- RESID 14 (V): -1.764 -0.669 -0.164 0.554 -1.031 ----- RESID 15 (L): 0.795 -0.546 0.983 0.788 -0.718 ----- RESID 16 (G): -0.932 ----- 2.277 -0.311 ----- ----- RESID 17 (Y): 5.885 0.152 2.449 -2.775 -4.551 ----- RESID 18 (N): -1.603 -0.596 -0.382 0.527 0.676 ----- RESID 19 (R): -3.154 -0.379 0.197 -0.385 -0.678 ----- RESID 20 (D): -0.655 -0.070 2.213 -0.719 -3.866 ----- RESID 21 (T): 2.952 0.781 1.730 0.164 -1.322 ----- RESID 22 (S): -2.146 0.485 -0.405 -0.646 1.235 ----- RESID 23 (G): -2.278 ----- 0.496 0.159 ----- ----- RESID 24 (W): 1.228 -1.037 1.463 2.672 -1.432 ----- RESID 25 (K): 5.275 0.069 1.465 -1.762 -2.440 ----- RESID 26 (V): 0.667 0.037 0.776 1.207 -0.826 ----- RESID 27 (V): -4.310 0.162 1.102 -0.623 0.100 ----- RESID 28 (K): 0.210 -0.140 -0.981 1.253 1.289 ----- RESID 29 (T): 4.348 -0.235 -0.002 0.058 -0.543 ----- RESID 30 (S): 0.249 0.121 0.909 -0.931 0.571 ----- RESID 31 (K): 3.766 0.365 ----- 0.149 -2.404 ----- RESID 32 (K): ----- -0.205 1.017 -0.365 -2.613 ----- RESID 33 (I): 11.602 -0.484 0.926 0.871 -2.575 ----- RESID 34 (T): -0.098 0.261 -0.077 0.240 0.867 ----- RESID 35 (V): -1.229 0.467 0.367 -0.311 2.519 ----- RESID 36 (S): 0.013 1.242 -0.486 -0.205 3.216 ----- RESID 37 (S): -8.076 0.661 -0.107 0.091 3.047 ----- RESID 38 (K): -9.560 -0.362 -0.844 -1.099 -0.787 ----- RESID 39 (A): 2.069 -0.730 2.185 0.386 -3.905 ----- RESID 40 (S): -3.716 -0.727 0.991 0.293 -0.509 ----- RESID 41 (R): -1.939 0.031 -0.063 -2.342 -0.351 ----- RESID 42 (K): 0.167 -0.013 -1.676 -3.393 0.099 ----- RESID 43 (F): -3.313 -0.112 -2.100 -4.156 -2.555 ----- RESID 44 (H): -1.895 0.071 -0.596 -1.714 -2.759 ----- RESID 45 (G): 2.936 ----- -1.498 -1.748 ----- ----- RESID 46 (N): -0.830 -0.198 -1.299 0.410 -1.638 ----- RESID 47 (L): -1.013 -0.145 -0.290 -0.757 -1.651 ----- RESID 48 (Y): -0.440 0.026 0.244 0.887 0.888 ----- RESID 49 (R): -3.085 -0.207 0.799 -0.273 0.301 ----- RESID 50 (V): 3.873 0.493 -0.673 -0.671 -1.048 ----- RESID 51 (E): -3.497 0.470 0.429 -1.152 1.216 ----- RESID 52 (G): -3.800 ----- -2.280 0.111 ----- ----- RESID 53 (I): -4.453 0.186 0.786 -3.016 -0.320 ----- RESID 54 (I): -0.937 0.161 ----- -3.219 0.262 ----- RESID 55 (P): ----- ----- -2.104 -0.751 -3.084 ----- RESID 56 (E): 2.172 0.101 -0.468 -0.350 1.159 ----- RESID 57 (S): 4.582 -0.836 ----- 0.261 -0.785 ----- RESID 58 (P): ----- ----- 1.812 0.344 -1.134 ----- RESID 59 (A): -0.634 0.408 0.117 0.153 -0.183 ----- RESID 60 (K): 0.456 -0.227 0.206 -0.311 -0.640 ----- RESID 61 (L): -0.154 -0.098 -0.834 -1.535 -0.784 ----- RESID 62 (S): -0.014 -0.082 -0.457 1.029 0.936 ----- RESID 63 (D): 0.829 0.161 -0.491 0.927 0.134 ----- RESID 64 (F): 2.589 -0.645 -0.476 0.940 0.194 ----- RESID 65 (L): -0.811 -0.365 -0.079 2.376 2.494 ----- RESID 66 (Y): -1.503 0.387 0.477 -1.636 2.294 ----- RESID 67 (Q): 3.063 -0.280 1.773 -0.181 -0.739 ----- RESID 68 (T): -1.743 -0.066 4.333 0.827 0.647 ----- RESID 69 (G): 1.808 ----- 1.772 2.173 ----- ----- RESID 70 (D): -1.000 0.250 -0.350 -1.611 0.869 ----- RESID 71 (R): 1.871 1.619 0.228 -1.278 0.703 ----- RESID 72 (I): -3.425 -0.565 -0.518 -0.467 0.418 ----- RESID 73 (T): -3.748 -0.612 -0.183 -1.772 -1.779 ----- RESID 74 (W): -2.924 -0.134 0.428 -1.633 0.859 ----- RESID 75 (D): 1.427 -0.393 -1.444 -2.691 -5.442 ----- RESID 76 (K): -0.319 -0.410 -0.269 -1.195 -2.445 ----- RESID 77 (S): -0.259 -0.437 0.961 1.406 -0.947 ----- RESID 78 (L): -1.165 0.151 -0.481 -0.839 0.221 ----- RESID 79 (Q): -3.803 0.041 1.155 0.899 -1.264 ----- RESID 80 (V): 0.840 -0.453 -0.366 0.736 2.349 ----- RESID 81 (Y): 3.514 -0.081 -1.495 2.451 -0.712 ----- RESID 82 (N): 0.309 0.259 0.130 -2.066 -0.606 ----- RESID 83 (M): 0.102 0.090 -0.950 1.068 -0.725 ----- RESID 84 (V): -6.207 0.155 -1.163 -2.562 -0.258 ----- RESID 85 (H): -1.181 -0.249 -1.112 2.078 1.094 ----- RESID 86 (R): 5.823 0.015 -1.415 0.199 -1.571 ----- RESID 87 (I): 6.218 -0.409 -0.996 1.658 0.251 ----- RESID 88 (D): -1.343 -0.253 ----- -0.564 -2.245 ----- RESID 89 (S): ----- 0.214 1.303 0.538 0.742 ----- RESID 90 (D): 2.576 0.035 0.289 0.481 0.749 ----- RESID 91 (T): 0.527 0.570 1.671 0.153 -1.172 ----- RESID 92 (F): -0.836 0.025 -3.719 0.129 -2.523 ----- RESID 93 (I): 0.535 0.097 0.021 -2.394 -3.546 ----- RESID 94 (C): 3.337 0.314 -2.652 -2.965 2.389 ----- RESID 95 (H): -0.146 0.478 -1.140 -2.129 5.173 ----- RESID 96 (T): 2.900 0.134 -0.038 -1.967 1.209 ----- RESID 97 (I): -7.436 0.131 2.264 -0.980 2.219 ----- RESID 98 (T): -1.628 -0.149 1.282 2.260 -1.015 ----- RESID 99 (Q): -8.466 -0.378 0.249 0.592 -1.147 ----- RESID 100 (S): -2.865 -0.338 0.180 0.269 1.380 ----- RESID 101 (F): -2.109 0.107 -0.592 -2.283 1.622 ----- RESID 102 (A): -8.091 0.007 1.043 -1.172 -1.835 ----- RESID 103 (V): 4.215 -0.414 0.770 0.845 -2.097 ----- RESID 104 (G): 2.026 ----- -0.809 0.018 ----- ----- RESID 105 (S): -0.597 -0.133 -0.271 -0.629 -0.528 ----- RESID 106 (I): -0.902 -0.072 -0.181 0.903 -1.178 ----- RESID 107 (S): -0.417 -0.108 ----- 1.561 -0.471 ----- RESID 108 (P): ----- 0.076 -5.967 0.777 -0.088 ----- RESID 109 (R): 2.130 -0.478 1.047 -2.766 3.517 ----- RESID 110 (D): -5.959 0.705 -1.704 -2.877 2.654 ----- RESID 111 (F): -10.558 -0.002 0.288 -0.345 0.924 ----- RESID 112 (I): 1.952 0.154 -0.352 -2.320 -0.964 ----- RESID 113 (D): -2.065 0.419 -2.132 -2.301 3.166 ----- RESID 114 (L): -4.979 -0.264 -0.872 -1.576 1.150 ----- RESID 115 (V): 3.213 -0.654 -0.191 2.102 -2.084 ----- RESID 116 (Y): -3.680 0.892 -0.411 -1.820 2.236 ----- RESID 117 (I): -4.383 0.567 ----- -3.387 3.612 ----- RESID 118 (K): ----- -0.559 -1.418 -0.617 -0.355 ----- RESID 119 (R): -0.923 -0.400 0.356 0.269 -1.789 ----- RESID 120 (Y): -3.663 0.145 0.235 -0.708 1.870 ----- RESID 121 (E): -7.981 0.123 -0.489 -1.122 1.339 ----- RESID 122 (G): -1.889 ----- 1.065 0.267 ----- ----- RESID 123 (N): -4.395 -0.516 -1.795 0.538 -4.242 ----- RESID 124 (M): -3.265 -0.009 -0.131 -1.933 -2.385 ----- RESID 125 (N): 0.617 0.406 -0.521 -1.612 3.347 ----- RESID 126 (I): -1.730 0.211 1.634 0.858 -0.409 ----- RESID 127 (I): 6.458 -0.034 -0.362 0.680 1.236 ----- RESID 128 (S): -1.494 0.688 -1.583 -0.944 3.074 ----- RESID 129 (S): -7.145 0.148 -1.344 -0.706 0.456 ----- RESID 130 (K): -5.559 -0.848 -0.955 0.342 -0.642 ----- RESID 131 (S): 1.173 -0.133 -1.885 0.185 0.782 ----- RESID 132 (V): -15.925 0.588 -0.203 -2.157 1.654 ----- RESID 133 (D): -8.042 0.876 0.107 0.182 2.438 ----- RESID 134 (F): 4.516 0.097 ----- -0.671 3.962 ----- RESID 135 (P): ----- 0.198 -0.158 -0.190 0.672 ----- RESID 136 (E): 1.459 -0.158 -1.365 1.276 0.255 ----- RESID 137 (Y): -3.902 0.208 ----- -5.132 2.818 ----- RESID 139 (P): ----- -0.192 -0.486 1.374 -1.378 ----- RESID 140 (S): 6.218 0.036 -0.377 -1.551 1.289 ----- RESID 141 (S): 0.164 -0.545 -0.558 -0.622 -0.466 ----- RESID 142 (N): -1.288 -0.395 -1.712 -0.182 -0.008 ----- RESID 143 (Y): -4.708 0.106 0.117 -3.908 2.352 ----- RESID 144 (I): -1.014 -0.485 0.007 1.270 -1.276 ----- RESID 145 (R): -0.610 0.261 -0.843 -2.718 -2.743 ----- RESID 146 (G): 3.025 ----- -2.141 -1.942 ----- ----- RESID 147 (Y): -8.951 -0.296 -2.022 2.138 4.506 ----- RESID 148 (N): -0.675 0.259 0.578 0.071 -0.246 ----- RESID 149 (H): 0.176 0.112 ----- 1.177 -1.675 ----- RESID 150 (P): ----- -0.203 -1.956 1.159 -0.506 ----- RESID 151 (C): 2.403 0.428 -1.366 -0.256 -0.427 ----- RESID 152 (G): -2.691 ----- -0.508 0.229 ----- ----- RESID 153 (F): -3.687 0.432 0.504 -2.290 0.610 ----- RESID 154 (V): 0.481 -0.077 1.881 1.438 -2.654 ----- RESID 155 (C): -1.532 -0.065 -0.881 -0.617 0.790 ----- RESID 156 (S): -7.384 -0.172 ----- -0.034 -1.361 ----- RESID 157 (P): ----- 0.556 0.780 -1.431 -0.164 ----- RESID 158 (M): -0.002 -0.364 -1.343 1.231 -1.722 ----- RESID 159 (E): 7.042 -0.353 1.438 1.027 -0.645 ----- RESID 160 (E): -2.636 -0.588 -0.330 2.250 0.514 ----- RESID 161 (N): -8.484 0.158 ----- -7.078 1.275 ----- RESID 162 (P): ----- -0.742 -0.900 -0.917 -0.012 ----- RESID 163 (A): 0.629 -0.238 0.313 0.128 -3.109 ----- RESID 164 (Y): 1.442 -0.047 1.468 -4.262 -2.570 ----- RESID 165 (S): -3.257 0.170 1.191 1.445 0.724 ----- RESID 166 (K): -3.421 -0.146 -0.584 1.345 0.205 ----- RESID 167 (L): -1.474 0.766 -0.029 -1.337 1.961 ----- RESID 168 (V): -2.387 -0.305 0.950 0.636 -1.376 ----- RESID 169 (M): -0.426 0.401 0.248 -1.372 -0.723 ----- RESID 170 (F): 0.680 0.479 1.333 0.129 -0.178 ----- RESID 171 (V): 1.959 -0.322 -0.469 1.132 1.262 ----- RESID 172 (Q): 5.429 -1.615 -2.044 0.178 -0.068 ----- RESID 173 (T): 2.756 -0.869 -2.190 -1.668 2.036 ----- RESID 174 (E): 3.974 0.332 -1.089 -2.689 0.175 ----- RESID 175 (M): 10.883 1.076 1.308 0.156 0.764 ----- RESID 176 (R): -8.235 -0.394 -0.383 0.598 -2.572 ----- RESID 177 (G): 0.911 ----- ----- 1.752 ----- ----- RESID 178 (K): ----- 0.328 0.682 -1.335 1.631 ----- RESID 179 (L): 6.171 -0.829 1.215 0.711 -2.268 ----- RESID 180 (S): 6.120 -0.057 ----- -0.821 -0.778 ----- RESID 182 (S): ----- -0.265 1.005 0.036 0.158 ----- RESID 183 (I): 1.588 -0.039 1.492 1.158 -0.708 ----- RESID 184 (I): 1.557 0.082 0.079 -1.063 -0.026 ----- RESID 185 (E): -1.077 -0.030 -0.150 -1.256 -0.053 ----- RESID 186 (K): 0.914 -0.190 0.265 0.571 0.068 ----- RESID 187 (T): -2.487 0.008 -0.893 -0.928 0.533 ----- RESID 188 (M): 0.192 -0.322 ----- -0.735 -0.550 ----- RESID 189 (P): ----- 0.468 -1.183 0.734 -0.452 ----- RESID 190 (S): -2.156 -0.337 -0.272 0.371 -0.549 ----- RESID 191 (N): 0.295 -0.479 0.992 0.057 -2.263 ----- RESID 192 (L): 0.806 -0.001 -0.701 -0.804 -2.203 ----- RESID 193 (V): 2.989 -0.202 -0.040 0.584 -0.058 ----- RESID 194 (N): -4.150 -0.205 -1.223 -1.036 -1.354 ----- RESID 195 (F): -0.992 -0.089 -1.015 -0.080 -1.594 ----- RESID 196 (I): -1.444 -0.357 0.857 -1.626 -3.507 ----- RESID 197 (L): -3.338 -0.072 1.087 -0.437 -1.552 ----- RESID 198 (N): 1.731 0.069 0.555 -1.276 -0.611 ----- RESID 199 (A): 3.062 -0.153 -0.776 0.114 -2.558 ----- RESID 200 (K): -1.666 -0.511 -0.722 1.034 -0.254 ----- RESID 201 (D): -0.731 -0.138 0.833 0.071 -0.755 ----- RESID 202 (G): 1.837 ----- 0.375 0.756 ----- ----- RESID 203 (I): 1.436 -0.923 -0.047 0.170 -1.630 ----- RESID 204 (K): 3.353 -0.263 -1.065 -0.905 -0.971 ----- RESID 205 (A): -2.927 0.141 -1.395 -2.398 0.153 ----- RESID 206 (H): 1.858 -0.112 -0.705 -1.286 0.072 ----- RESID 207 (R): 6.470 -0.273 0.041 -0.888 -1.635 ----- RESID 208 (T): -0.942 -0.327 ----- -0.558 -0.017 ----- RESID 209 (P): ----- ----- 1.137 -0.707 1.424 ----- RESID 210 (S): 0.633 -0.272 -0.566 0.474 0.146 ----- RESID 211 (R): 2.709 0.398 0.360 0.457 0.804 ----- RESID 212 (R): 3.356 0.024 0.079 -1.099 0.630 ----- RESID 213 (G): 0.588 ----- 0.498 0.220 ----- ----- RESID 214 (F): -1.823 -0.029 ----- -1.458 -0.947 ----- RESID 216 (H): ----- ----- -2.212 -0.088 2.019 ----- RESID 217 (N): 1.460 -0.426 1.012 0.824 3.040 ----- RESID 218 (S): -0.764 -0.367 ----- -0.315 -0.339 ----- DATA CS_STAT_INFO N RMS: 3.766 ppm Count: 198 Average Difference: 0.417 +/- 3.752 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 207 Average Difference: 0.053 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 197 Average Difference: 0.075 +/- 1.246 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 214 Average Difference: 0.392 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 202 Average Difference: 0.218 +/- 1.754 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 117.954 4.379 RESID 2 (D): HA 4.146 4.146 4.516 -0.370 RESID 2 (D): C 176.296 176.296 176.617 -0.321 RESID 2 (D): CA 52.151 52.151 55.073 -2.922 RESID 2 (D): CB 39.756 39.756 40.115 -0.359 RESID 3 (F): N 120.769 120.769 120.365 0.404 RESID 3 (F): HA 4.317 4.317 4.324 -0.007 RESID 3 (F): C 177.588 177.588 177.201 0.387 RESID 3 (F): CA 60.179 60.179 61.618 -1.439 RESID 3 (F): CB 38.549 38.549 38.981 -0.432 RESID 4 (K): N 118.096 118.096 120.896 -2.800 RESID 4 (K): HA 3.788 3.788 3.964 -0.176 RESID 4 (K): C 178.538 178.538 178.336 0.202 RESID 4 (K): CA 59.115 59.115 59.681 -0.566 RESID 4 (K): CB 30.555 30.555 32.046 -1.491 RESID 5 (A): N 121.928 121.928 120.497 1.431 RESID 5 (A): HA 4.018 4.018 4.017 0.001 RESID 5 (A): C 180.822 180.822 180.103 0.719 RESID 5 (A): CA 54.422 54.422 55.033 -0.611 RESID 5 (A): CB 17.757 17.757 18.257 -0.500 RESID 6 (I): N 119.096 119.096 113.707 5.389 RESID 6 (I): HA 3.618 3.618 3.945 -0.327 RESID 6 (I): C 179.333 179.333 177.838 1.495 RESID 6 (I): CA 64.694 64.694 63.791 0.903 RESID 6 (I): CB 37.945 37.945 36.983 0.962 RESID 7 (A): N 125.217 125.217 124.026 1.191 RESID 7 (A): HA 3.703 3.703 4.095 -0.392 RESID 7 (A): C 179.191 179.191 179.584 -0.393 RESID 7 (A): CA 54.860 54.860 54.639 0.221 RESID 7 (A): CB 15.957 15.957 18.743 -2.786 RESID 8 (Q): N 115.811 115.811 117.489 -1.678 RESID 8 (Q): HA 3.837 3.837 3.286 0.551 RESID 8 (Q): C 178.863 178.863 178.505 0.358 RESID 8 (Q): CA 58.629 58.629 58.898 -0.269 RESID 8 (Q): CB 27.625 27.625 28.388 -0.763 RESID 9 (Q): N 119.722 119.722 117.581 2.141 RESID 9 (Q): HA 3.991 3.991 4.203 -0.212 RESID 9 (Q): C 179.015 179.015 178.397 0.618 RESID 9 (Q): CA 58.499 58.499 57.951 0.548 RESID 9 (Q): CB 27.823 27.823 28.354 -0.531 RESID 10 (T): N 117.989 117.989 117.149 0.840 RESID 10 (T): HA 3.624 3.624 3.980 -0.356 RESID 10 (T): C 175.424 175.424 176.108 -0.684 RESID 10 (T): CA 66.689 66.689 66.816 -0.127 RESID 10 (T): CB 67.309 67.309 68.808 -1.500 RESID 11 (A): N 124.197 124.197 123.801 0.396 RESID 11 (A): HA 3.954 3.954 4.047 -0.093 RESID 11 (A): C 180.261 180.261 178.986 1.275 RESID 11 (A): CA 55.441 55.441 56.150 -0.709 RESID 11 (A): CB 17.787 17.787 18.372 -0.585 RESID 12 (Q): N 116.534 116.534 115.640 0.894 RESID 12 (Q): HA 3.894 3.894 4.157 -0.263 RESID 12 (Q): C 178.687 178.687 177.768 0.919 RESID 12 (Q): CA 58.094 58.094 58.006 0.088 RESID 12 (Q): CB 27.890 27.890 28.111 -0.221 RESID 13 (E): N 121.695 121.695 120.471 1.224 RESID 13 (E): HA 3.652 3.652 4.201 -0.549 RESID 13 (E): C 178.191 178.191 178.988 -0.797 RESID 13 (E): CA 58.995 58.995 58.692 0.303 RESID 13 (E): CB 28.219 28.219 29.575 -1.356 RESID 14 (V): N 119.210 119.210 120.381 -1.171 RESID 14 (V): HA 2.817 2.817 4.012 -1.195 RESID 14 (V): C 177.157 177.157 178.450 -1.293 RESID 14 (V): CA 65.978 65.978 65.694 0.284 RESID 14 (V): CB 30.934 30.934 32.268 -1.334 RESID 15 (L): N 121.125 121.125 121.027 0.098 RESID 15 (L): HA 3.663 3.663 4.121 -0.458 RESID 15 (L): C 179.097 179.097 177.773 1.324 RESID 15 (L): CA 57.935 57.935 56.869 1.066 RESID 15 (L): CB 40.898 40.898 41.853 -0.955 RESID 16 (G): N 104.873 104.873 105.544 -0.671 RESID 16 (G): C 177.490 177.490 175.092 2.398 RESID 16 (G): CA 46.669 46.669 46.334 0.334 RESID 17 (Y): N 122.752 122.752 118.901 3.851 RESID 17 (Y): HA 4.587 4.587 4.346 0.241 RESID 17 (Y): C 178.789 178.789 176.870 1.919 RESID 17 (Y): CA 56.815 56.815 59.306 -2.491 RESID 17 (Y): CB 34.182 34.182 39.278 -5.096 RESID 18 (N): N 115.698 115.698 117.587 -1.889 RESID 18 (N): HA 4.481 4.481 3.832 0.649 RESID 18 (N): C 175.851 175.851 175.657 0.194 RESID 18 (N): CA 55.948 55.948 54.020 1.928 RESID 18 (N): CB 39.822 39.822 38.171 1.651 RESID 19 (R): N 114.982 114.982 115.114 -0.132 RESID 19 (R): HA 4.146 4.146 4.462 -0.316 RESID 19 (R): C 175.244 175.244 174.873 0.371 RESID 19 (R): CA 55.981 55.981 55.185 0.796 RESID 19 (R): CB 30.491 30.491 30.723 -0.232 RESID 20 (D): N 120.303 120.303 121.527 -1.224 RESID 20 (D): HA 4.684 4.684 4.660 0.024 RESID 20 (D): C 176.870 176.870 174.159 2.711 RESID 20 (D): CA 52.969 52.969 54.131 -1.162 RESID 20 (D): CB 39.905 39.905 42.791 -2.886 RESID 21 (T): N 116.502 116.502 116.240 0.262 RESID 21 (T): HA 4.667 4.667 3.827 0.840 RESID 21 (T): C 175.068 175.068 173.079 1.989 RESID 21 (T): CA 61.135 61.135 60.406 0.730 RESID 21 (T): CB 68.622 68.622 69.140 -0.518 RESID 22 (S): N 119.005 119.005 120.704 -1.699 RESID 22 (S): HA 4.865 4.865 4.257 0.608 RESID 22 (S): C 173.891 173.891 173.837 0.054 RESID 22 (S): CA 57.432 57.432 57.595 -0.163 RESID 22 (S): CB 65.304 65.304 64.686 0.618 RESID 23 (G): N 109.247 109.247 106.698 2.549 RESID 23 (G): C 174.150 174.150 173.604 0.546 RESID 23 (G): CA 45.737 45.737 45.984 -0.247 RESID 24 (W): N 120.504 120.504 118.059 2.445 RESID 24 (W): HA 4.270 4.270 5.444 -1.174 RESID 24 (W): C 176.024 176.024 174.534 1.490 RESID 24 (W): CA 56.522 56.522 54.142 2.380 RESID 24 (W): CB 29.949 29.949 31.427 -1.478 RESID 25 (K): N 124.399 124.399 119.189 5.210 RESID 25 (K): HA 4.502 4.502 4.572 -0.070 RESID 25 (K): C 176.084 176.084 174.950 1.134 RESID 25 (K): CA 54.223 54.223 55.789 -1.566 RESID 25 (K): CB 33.853 33.853 36.346 -2.493 RESID 26 (V): N 126.821 126.821 123.543 3.278 RESID 26 (V): HA 3.973 3.973 4.338 -0.365 RESID 26 (V): C 176.604 176.604 175.726 0.878 RESID 26 (V): CA 64.412 64.412 63.195 1.217 RESID 26 (V): CB 31.115 31.115 30.839 0.276 RESID 27 (V): N 124.356 124.356 126.237 -1.881 RESID 27 (V): HA 4.462 4.462 4.088 0.374 RESID 27 (V): C 175.963 175.963 175.096 0.867 RESID 27 (V): CA 61.863 61.863 62.439 -0.576 RESID 27 (V): CB 33.011 33.011 33.231 -0.220 RESID 28 (K): N 120.454 120.454 119.124 1.330 RESID 28 (K): HA 4.407 4.407 4.668 -0.261 RESID 28 (K): C 173.212 173.212 173.889 -0.677 RESID 28 (K): CA 56.598 56.598 55.766 0.832 RESID 28 (K): CB 35.983 35.983 35.696 0.288 RESID 29 (T): N 120.504 120.504 117.077 3.427 RESID 29 (T): HA 5.244 5.244 4.820 0.424 RESID 29 (T): C 174.018 174.018 172.908 1.110 RESID 29 (T): CA 59.868 59.868 60.478 -0.610 RESID 29 (T): CB 70.256 70.256 70.026 0.230 RESID 30 (S): N 120.172 120.172 120.185 -0.013 RESID 30 (S): HA 4.659 4.659 4.570 0.089 RESID 30 (S): C 173.559 173.559 174.178 -0.619 RESID 30 (S): CA 57.151 57.151 58.058 -0.907 RESID 30 (S): CB 64.401 64.401 63.482 0.919 RESID 31 (K): N 124.389 124.389 119.749 4.640 RESID 31 (K): HA 4.402 4.402 3.933 0.469 RESID 31 (K): CA 57.077 57.077 57.941 -0.864 RESID 31 (K): CB 29.046 29.046 31.328 -2.282 RESID 32 (K): HA 3.746 3.746 4.415 -0.669 RESID 32 (K): C 175.741 175.741 174.334 1.407 RESID 32 (K): CA 57.253 57.253 57.529 -0.276 RESID 32 (K): CB 29.089 29.089 34.177 -5.088 RESID 33 (I): N 124.429 124.429 114.227 10.202 RESID 33 (I): HA 4.664 4.664 5.364 -0.700 RESID 33 (I): C 175.558 175.558 174.500 1.058 RESID 33 (I): CA 59.961 59.961 59.589 0.372 RESID 33 (I): CB 38.530 38.530 41.426 -2.896 RESID 34 (T): N 120.542 120.542 119.892 0.650 RESID 34 (T): HA 4.946 4.946 4.829 0.117 RESID 34 (T): C 173.716 173.716 173.498 0.218 RESID 34 (T): CA 61.772 61.772 62.030 -0.258 RESID 34 (T): CB 70.808 70.808 70.715 0.093 RESID 35 (V): N 127.355 127.355 129.443 -2.088 RESID 35 (V): HA 4.914 4.914 5.155 -0.241 RESID 35 (V): C 174.900 174.900 174.961 -0.061 RESID 35 (V): CA 60.669 60.669 60.347 0.322 RESID 35 (V): CB 33.014 33.014 32.877 0.137 RESID 36 (S): N 123.669 123.669 123.449 0.220 RESID 36 (S): HA 5.852 5.852 4.927 0.925 RESID 36 (S): C 172.609 172.609 174.186 -1.577 RESID 36 (S): CA 56.620 56.620 55.726 0.894 RESID 36 (S): CB 66.104 66.104 63.712 2.391 RESID 37 (S): N 115.683 115.683 119.772 -4.089 RESID 37 (S): HA 5.822 5.822 4.692 1.130 RESID 37 (S): C 173.183 173.183 173.975 -0.792 RESID 37 (S): CA 56.845 56.845 56.761 0.083 RESID 37 (S): CB 67.888 67.888 64.292 3.596 RESID 38 (K): N 117.976 117.976 125.835 -7.859 RESID 38 (K): HA 4.290 4.290 4.726 -0.436 RESID 38 (K): C 173.875 173.875 175.024 -1.149 RESID 38 (K): CA 54.917 54.917 55.392 -0.475 RESID 38 (K): CB 34.697 34.697 36.359 -1.662 RESID 39 (A): N 122.788 122.788 129.690 -6.902 RESID 39 (A): HA 4.139 4.139 4.285 -0.146 RESID 39 (A): C 178.207 178.207 177.285 0.922 RESID 39 (A): CA 52.492 52.492 53.136 -0.644 RESID 39 (A): CB 17.512 17.512 18.889 -1.377 RESID 40 (S): N 115.317 115.317 117.761 -2.444 RESID 40 (S): HA 3.991 3.991 4.345 -0.354 RESID 40 (S): C 175.788 175.788 175.735 0.053 RESID 40 (S): CA 57.766 57.766 58.401 -0.635 RESID 40 (S): CB 62.928 62.928 63.790 -0.862 RESID 41 (R): N 124.352 124.352 122.140 2.212 RESID 41 (R): HA 4.332 4.332 4.185 0.147 RESID 41 (R): C 176.820 176.820 175.732 1.088 RESID 41 (R): CA 55.609 55.609 56.927 -1.318 RESID 41 (R): CB 29.732 29.732 29.813 -0.081 RESID 42 (K): N 117.484 117.484 115.567 1.917 RESID 42 (K): HA 4.138 4.138 4.065 0.073 RESID 42 (K): C 174.695 174.695 175.327 -0.632 RESID 42 (K): CA 54.752 54.752 57.191 -2.438 RESID 42 (K): CB 32.317 32.317 30.290 2.027 RESID 43 (F): N 115.567 115.567 116.937 -1.370 RESID 43 (F): HA 4.480 4.480 4.705 -0.225 RESID 43 (F): C 172.238 172.238 176.288 -4.050 RESID 43 (F): CA 54.147 54.147 59.300 -5.153 RESID 43 (F): CB 38.506 38.506 39.765 -1.259 RESID 44 (H): N 118.366 118.366 117.489 0.877 RESID 44 (H): HA 4.657 4.657 4.663 -0.006 RESID 44 (H): C 173.209 173.209 175.032 -1.823 RESID 44 (H): CA 54.180 54.180 56.531 -2.350 RESID 44 (H): CB 27.387 27.387 32.199 -4.812 RESID 45 (G): N 113.131 113.131 106.247 6.884 RESID 45 (G): C 170.998 170.998 172.007 -1.009 RESID 45 (G): CA 44.204 44.204 45.092 -0.888 RESID 46 (N): N 117.871 117.871 120.423 -2.552 RESID 46 (N): HA 4.936 4.936 5.364 -0.428 RESID 46 (N): C 172.941 172.941 174.105 -1.164 RESID 46 (N): CA 52.825 52.825 52.592 0.233 RESID 46 (N): CB 40.700 40.700 41.717 -1.017 RESID 47 (L): N 122.499 122.499 123.221 -0.722 RESID 47 (L): HA 4.798 4.798 4.739 0.059 RESID 47 (L): C 174.649 174.649 174.544 0.105 RESID 47 (L): CA 53.634 53.634 53.667 -0.033 RESID 47 (L): CB 42.959 42.959 44.784 -1.825 RESID 48 (Y): N 123.099 123.099 120.552 2.547 RESID 48 (Y): HA 5.307 5.307 5.335 -0.028 RESID 48 (Y): C 174.407 174.407 174.200 0.207 RESID 48 (Y): CA 57.407 57.407 56.743 0.664 RESID 48 (Y): CB 42.205 42.205 42.676 -0.471 RESID 49 (R): N 121.786 121.786 124.188 -2.402 RESID 49 (R): HA 4.892 4.892 5.861 -0.969 RESID 49 (R): C 174.594 174.594 174.541 0.053 RESID 49 (R): CA 53.395 53.395 54.047 -0.652 RESID 49 (R): CB 33.130 33.130 34.062 -0.932 RESID 50 (V): N 129.112 129.112 120.058 9.054 RESID 50 (V): HA 5.176 5.176 5.334 -0.158 RESID 50 (V): C 173.153 173.153 174.397 -1.244 RESID 50 (V): CA 59.039 59.039 59.485 -0.446 RESID 50 (V): CB 33.643 33.643 34.716 -1.073 RESID 51 (E): N 125.509 125.509 125.211 0.298 RESID 51 (E): HA 5.616 5.616 5.297 0.319 RESID 51 (E): C 174.947 174.947 175.268 -0.321 RESID 51 (E): CA 53.530 53.530 54.942 -1.412 RESID 51 (E): CB 34.069 34.069 33.160 0.909 RESID 52 (G): N 108.717 108.717 112.869 -4.152 RESID 52 (G): C 170.020 170.020 172.342 -2.322 RESID 52 (G): CA 44.267 44.267 44.166 0.101 RESID 53 (I): N 119.599 119.599 125.013 -5.414 RESID 53 (I): HA 4.916 4.916 4.793 0.123 RESID 53 (I): C 176.261 176.261 175.315 0.946 RESID 53 (I): CA 58.666 58.666 61.522 -2.856 RESID 53 (I): CB 38.514 38.514 38.378 0.136 RESID 54 (I): N 126.831 126.831 127.258 -0.427 RESID 54 (I): HA 4.562 4.562 4.471 0.091 RESID 54 (I): CA 54.774 54.774 56.970 -2.196 RESID 54 (I): CB 39.352 39.352 37.529 1.823 RESID 55 (P): C 173.631 173.631 175.583 -1.952 RESID 55 (P): CA 62.024 62.024 62.793 -0.769 RESID 55 (P): CB 26.734 26.734 29.664 -2.930 RESID 56 (E): N 122.765 122.765 119.701 3.064 RESID 56 (E): HA 4.528 4.528 4.421 0.107 RESID 56 (E): C 174.166 174.166 174.455 -0.289 RESID 56 (E): CA 53.885 53.885 54.020 -0.135 RESID 56 (E): CB 33.707 33.707 32.624 1.083 RESID 57 (S): N 119.748 119.748 115.639 4.109 RESID 57 (S): HA 4.144 4.144 4.928 -0.784 RESID 57 (S): CA 56.583 56.583 56.740 -0.157 RESID 57 (S): CB 62.633 62.633 62.708 -0.075 RESID 58 (P): C 179.614 179.614 177.553 2.061 RESID 58 (P): CA 65.360 65.360 64.958 0.402 RESID 58 (P): CB 30.461 30.461 31.409 -0.948 RESID 59 (A): N 120.864 120.864 121.865 -1.001 RESID 59 (A): HA 4.519 4.519 4.050 0.469 RESID 59 (A): C 179.421 179.421 178.994 0.427 RESID 59 (A): CA 54.970 54.970 54.945 0.025 RESID 59 (A): CB 18.206 18.206 18.260 -0.054 RESID 60 (K): N 119.663 119.663 118.917 0.746 RESID 60 (K): HA 3.876 3.876 4.126 -0.250 RESID 60 (K): C 179.075 179.075 178.787 0.288 RESID 60 (K): CA 58.527 58.527 57.853 0.673 RESID 60 (K): CB 31.790 31.790 31.939 -0.149 RESID 61 (L): N 120.274 120.274 119.952 0.322 RESID 61 (L): HA 4.395 4.395 4.521 -0.126 RESID 61 (L): C 177.429 177.429 178.639 -1.210 RESID 61 (L): CA 56.969 56.969 58.731 -1.762 RESID 61 (L): CB 41.168 41.168 41.798 -0.630 RESID 62 (S): N 112.635 112.635 111.964 0.671 RESID 62 (S): HA 3.967 3.967 4.132 -0.165 RESID 62 (S): C 175.145 175.145 175.389 -0.244 RESID 62 (S): CA 61.731 61.731 60.337 1.394 RESID 62 (S): CB 63.288 63.288 62.746 0.542 RESID 63 (D): N 121.374 121.374 120.095 1.279 RESID 63 (D): HA 4.393 4.393 4.411 -0.018 RESID 63 (D): C 177.564 177.564 177.635 -0.071 RESID 63 (D): CA 57.802 57.802 56.459 1.343 RESID 63 (D): CB 41.339 41.339 41.220 0.119 RESID 64 (F): N 119.423 119.423 118.567 0.856 RESID 64 (F): HA 3.864 3.864 5.500 -1.636 RESID 64 (F): C 176.624 176.624 177.139 -0.515 RESID 64 (F): CA 60.486 60.486 58.899 1.587 RESID 64 (F): CB 39.444 39.444 39.892 -0.448 RESID 65 (L): N 115.895 115.895 117.494 -1.599 RESID 65 (L): HA 3.881 3.881 3.682 0.199 RESID 65 (L): C 177.118 177.118 177.169 -0.051 RESID 65 (L): CA 55.675 55.675 53.343 2.332 RESID 65 (L): CB 42.014 42.014 39.012 3.002 RESID 66 (Y): N 120.553 120.553 122.155 -1.602 RESID 66 (Y): HA 4.283 4.283 3.753 0.530 RESID 66 (Y): C 176.452 176.452 175.512 0.940 RESID 66 (Y): CA 59.331 59.331 61.724 -2.393 RESID 66 (Y): CB 40.722 40.722 38.597 2.125 RESID 67 (Q): N 115.881 115.881 111.955 3.926 RESID 67 (Q): HA 3.934 3.934 3.936 -0.002 RESID 67 (Q): C 177.130 177.130 173.920 3.210 RESID 67 (Q): CA 55.503 55.503 56.002 -0.499 RESID 67 (Q): CB 27.959 27.959 28.810 -0.851 RESID 68 (T): N 110.296 110.296 111.128 -0.832 RESID 68 (T): HA 4.292 4.292 4.059 0.233 RESID 68 (T): C 177.759 177.759 174.696 3.063 RESID 68 (T): CA 62.585 62.585 61.082 1.503 RESID 68 (T): CB 68.860 68.860 67.873 0.988 RESID 69 (G): N 109.779 109.779 110.358 -0.579 RESID 69 (G): C 174.517 174.517 174.207 0.310 RESID 69 (G): CA 47.352 47.352 46.369 0.983 RESID 70 (D): N 117.895 117.895 115.285 2.610 RESID 70 (D): HA 4.838 4.838 4.458 0.380 RESID 70 (D): C 176.997 176.997 176.679 0.318 RESID 70 (D): CA 53.570 53.570 54.615 -1.045 RESID 70 (D): CB 41.634 41.634 39.761 1.873 RESID 71 (R): N 122.868 122.868 119.634 3.234 RESID 71 (R): HA 4.875 4.875 2.906 1.969 RESID 71 (R): C 176.407 176.407 177.015 -0.608 RESID 71 (R): CA 57.751 57.751 58.936 -1.185 RESID 71 (R): CB 29.873 29.873 28.938 0.935 RESID 72 (I): N 108.545 108.545 112.916 -4.371 RESID 72 (I): HA 3.631 3.631 3.954 -0.323 RESID 72 (I): C 176.399 176.399 176.105 0.294 RESID 72 (I): CA 61.770 61.770 61.522 0.248 RESID 72 (I): CB 36.540 36.540 36.184 0.357 RESID 73 (T): N 114.002 114.002 115.234 -1.232 RESID 73 (T): HA 3.919 3.919 4.008 -0.089 RESID 73 (T): C 174.606 174.606 174.999 -0.393 RESID 73 (T): CA 64.444 64.444 65.895 -1.451 RESID 73 (T): CB 68.375 68.375 69.716 -1.341 RESID 74 (W): N 114.518 114.518 117.270 -2.752 RESID 74 (W): HA 4.808 4.808 5.700 -0.892 RESID 74 (W): C 175.546 175.546 175.505 0.041 RESID 74 (W): CA 54.686 54.686 55.361 -0.675 RESID 74 (W): CB 30.692 30.692 30.244 0.448 RESID 75 (D): N 123.005 123.005 122.454 0.551 RESID 75 (D): HA 4.153 4.153 4.509 -0.356 RESID 75 (D): C 175.117 175.117 176.606 -1.489 RESID 75 (D): CA 52.234 52.234 55.272 -3.038 RESID 75 (D): CB 37.218 37.218 42.856 -5.638 RESID 76 (K): N 120.168 120.168 119.706 0.462 RESID 76 (K): HA 4.135 4.135 4.566 -0.431 RESID 76 (K): C 176.794 176.794 176.685 0.109 RESID 76 (K): CA 55.499 55.499 57.550 -2.051 RESID 76 (K): CB 31.013 31.013 33.416 -2.403 RESID 77 (S): N 114.046 114.046 113.272 0.774 RESID 77 (S): HA 4.265 4.265 4.762 -0.497 RESID 77 (S): C 173.582 173.582 172.979 0.603 RESID 77 (S): CA 59.743 59.743 58.005 1.738 RESID 77 (S): CB 63.740 63.740 64.624 -0.884 RESID 78 (L): N 119.968 119.968 120.665 -0.697 RESID 78 (L): HA 4.667 4.667 4.733 -0.066 RESID 78 (L): C 175.475 175.475 176.267 -0.792 RESID 78 (L): CA 53.478 53.478 54.249 -0.771 RESID 78 (L): CB 44.631 44.631 44.223 0.408 RESID 79 (Q): N 115.931 115.931 117.112 -1.181 RESID 79 (Q): HA 4.392 4.392 4.573 -0.181 RESID 79 (Q): C 175.220 175.220 175.075 0.145 RESID 79 (Q): CA 56.317 56.317 55.916 0.401 RESID 79 (Q): CB 31.409 31.409 32.241 -0.832 RESID 80 (V): N 118.138 118.138 119.317 -1.179 RESID 80 (V): HA 3.987 3.987 4.263 -0.276 RESID 80 (V): C 173.205 173.205 173.892 -0.687 RESID 80 (V): CA 61.277 61.277 61.632 -0.355 RESID 80 (V): CB 37.170 37.170 33.864 3.307 RESID 81 (Y): N 128.849 128.849 126.035 2.814 RESID 81 (Y): HA 4.662 4.662 5.403 -0.741 RESID 81 (Y): C 172.310 172.310 175.175 -2.865 RESID 81 (Y): CA 58.316 58.316 54.985 3.331 RESID 81 (Y): CB 38.789 38.789 39.998 -1.209 RESID 82 (N): N 121.701 121.701 120.624 1.077 RESID 82 (N): HA 5.040 5.040 4.785 0.255 RESID 82 (N): C 173.823 173.823 173.538 0.285 RESID 82 (N): CA 50.592 50.592 52.742 -2.150 RESID 82 (N): CB 41.113 41.113 42.459 -1.346 RESID 83 (M): N 124.666 124.666 126.149 -1.483 RESID 83 (M): HA 4.677 4.677 4.484 0.193 RESID 83 (M): C 175.280 175.280 176.468 -1.188 RESID 83 (M): CA 55.918 55.918 56.354 -0.436 RESID 83 (M): CB 31.103 31.103 31.903 -0.800 RESID 84 (V): N 120.486 120.486 125.129 -4.643 RESID 84 (V): HA 4.378 4.378 3.962 0.416 RESID 84 (V): C 175.646 175.646 175.778 -0.132 RESID 84 (V): CA 61.463 61.463 64.911 -3.448 RESID 84 (V): CB 32.106 32.106 32.106 -0.000 RESID 85 (H): N 119.123 119.123 119.679 -0.556 RESID 85 (H): HA 4.504 4.504 4.830 -0.326 RESID 85 (H): C 172.377 172.377 173.580 -1.203 RESID 85 (H): CA 56.983 56.983 54.880 2.103 RESID 85 (H): CB 32.759 32.759 31.416 1.343 RESID 86 (R): N 130.951 130.951 128.011 2.940 RESID 86 (R): HA 4.284 4.284 4.412 -0.128 RESID 86 (R): C 174.136 174.136 176.011 -1.875 RESID 86 (R): CA 55.936 55.936 55.556 0.380 RESID 86 (R): CB 29.547 29.547 29.942 -0.395 RESID 87 (I): N 128.363 128.363 121.856 6.507 RESID 87 (I): HA 3.873 3.873 4.052 -0.179 RESID 87 (I): C 175.677 175.677 176.578 -0.901 RESID 87 (I): CA 63.172 63.172 61.658 1.514 RESID 87 (I): CB 38.594 38.594 38.176 0.418 RESID 88 (D): N 116.735 116.735 119.999 -3.264 RESID 88 (D): HA 4.514 4.514 4.662 -0.148 RESID 88 (D): CA 53.431 53.431 53.106 0.325 RESID 88 (D): CB 39.982 39.982 43.602 -3.620 RESID 89 (S): HA 4.165 4.165 4.287 -0.122 RESID 89 (S): C 174.905 174.905 174.189 0.716 RESID 89 (S): CA 61.560 61.560 60.530 1.030 RESID 89 (S): CB 63.238 63.238 63.232 0.006 RESID 90 (D): N 121.157 121.157 118.193 2.964 RESID 90 (D): HA 4.893 4.893 4.910 -0.017 RESID 90 (D): C 174.653 174.653 173.921 0.732 RESID 90 (D): CA 54.794 54.794 53.763 1.031 RESID 90 (D): CB 43.415 43.415 42.622 0.793 RESID 91 (T): N 114.317 114.317 116.541 -2.224 RESID 91 (T): HA 5.866 5.866 4.967 0.899 RESID 91 (T): C 174.424 174.424 172.698 1.726 RESID 91 (T): CA 61.596 61.596 62.017 -0.422 RESID 91 (T): CB 68.970 68.970 70.300 -1.330 RESID 92 (F): N 124.215 124.215 124.995 -0.780 RESID 92 (F): HA 4.934 4.934 5.018 -0.084 RESID 92 (F): C 170.565 170.565 174.022 -3.457 RESID 92 (F): CA 56.119 56.119 55.959 0.160 RESID 92 (F): CB 41.015 41.015 43.828 -2.813 RESID 93 (I): N 118.597 118.597 118.131 0.466 RESID 93 (I): HA 4.807 4.807 4.621 0.186 RESID 93 (I): C 174.565 174.565 174.304 0.261 RESID 93 (I): CA 57.936 57.936 59.960 -2.024 RESID 93 (I): CB 36.938 36.938 40.965 -4.027 RESID 94 (C): N 130.103 130.103 127.485 2.618 RESID 94 (C): HA 5.034 5.034 4.693 0.341 RESID 94 (C): C 172.476 172.476 173.951 -1.475 RESID 94 (C): CA 55.248 55.248 57.006 -1.758 RESID 94 (C): CB 31.075 31.075 28.090 2.985 RESID 95 (H): N 128.284 128.284 130.331 -2.047 RESID 95 (H): HA 5.569 5.569 5.595 -0.026 RESID 95 (H): C 173.386 173.386 174.000 -0.614 RESID 95 (H): CA 52.498 52.498 55.100 -2.602 RESID 95 (H): CB 34.160 34.160 30.594 3.566 RESID 96 (T): N 124.458 124.458 125.003 -0.545 RESID 96 (T): HA 4.827 4.827 4.872 -0.045 RESID 96 (T): C 174.121 174.121 173.799 0.322 RESID 96 (T): CA 61.040 61.040 61.625 -0.585 RESID 96 (T): CB 70.662 70.662 70.483 0.179 RESID 97 (I): N 122.996 122.996 129.009 -6.013 RESID 97 (I): HA 4.515 4.515 4.456 0.059 RESID 97 (I): C 177.083 177.083 175.628 1.455 RESID 97 (I): CA 60.245 60.245 59.603 0.641 RESID 97 (I): CB 40.306 40.306 36.776 3.530 RESID 98 (T): N 120.193 120.193 124.036 -3.843 RESID 98 (T): HA 4.638 4.638 4.978 -0.340 RESID 98 (T): C 174.673 174.673 174.897 -0.224 RESID 98 (T): CA 62.118 62.118 61.389 0.729 RESID 98 (T): CB 70.283 70.283 70.484 -0.201 RESID 99 (Q): N 116.025 116.025 124.420 -8.395 RESID 99 (Q): HA 4.285 4.285 4.592 -0.307 RESID 99 (Q): C 175.903 175.903 175.041 0.862 RESID 99 (Q): CA 55.308 55.308 55.366 -0.058 RESID 99 (Q): CB 28.375 28.375 30.343 -1.968 RESID 100 (S): N 115.526 115.526 116.630 -1.104 RESID 100 (S): HA 4.198 4.198 5.407 -1.209 RESID 100 (S): C 174.014 174.014 174.227 -0.213 RESID 100 (S): CA 58.264 58.264 57.556 0.708 RESID 100 (S): CB 63.736 63.736 62.569 1.167 RESID 101 (F): N 121.309 121.309 119.860 1.449 RESID 101 (F): HA 4.681 4.681 4.907 -0.226 RESID 101 (F): C 175.259 175.259 174.456 0.803 RESID 101 (F): CA 56.171 56.171 55.642 0.528 RESID 101 (F): CB 40.649 40.649 40.873 -0.224 RESID 102 (A): N 123.242 123.242 123.440 -0.198 RESID 102 (A): HA 4.118 4.118 4.053 0.065 RESID 102 (A): C 178.263 178.263 178.088 0.175 RESID 102 (A): CA 52.884 52.884 52.838 0.046 RESID 102 (A): CB 17.814 17.814 17.729 0.085 RESID 103 (V): N 119.609 119.609 116.299 3.310 RESID 103 (V): HA 3.634 3.634 3.616 0.018 RESID 103 (V): C 176.103 176.103 176.703 -0.600 RESID 103 (V): CA 62.671 62.671 64.169 -1.498 RESID 103 (V): CB 30.424 30.424 31.769 -1.345 RESID 104 (G): N 110.018 110.018 104.220 5.798 RESID 104 (G): C 174.127 174.127 175.607 -1.480 RESID 104 (G): CA 44.724 44.724 45.105 -0.381 RESID 105 (S): N 115.066 115.066 118.377 -3.311 RESID 105 (S): HA 4.143 4.143 4.221 -0.078 RESID 105 (S): C 174.142 174.142 175.176 -1.034 RESID 105 (S): CA 59.031 59.031 62.236 -3.204 RESID 105 (S): CB 62.920 62.920 63.484 -0.564 RESID 106 (I): N 121.510 121.510 122.309 -0.799 RESID 106 (I): HA 4.144 4.144 3.982 0.162 RESID 106 (I): C 175.253 175.253 174.337 0.916 RESID 106 (I): CA 60.849 60.849 60.220 0.629 RESID 106 (I): CB 38.332 38.332 35.525 2.807 RESID 107 (S): N 122.966 122.966 122.769 0.197 RESID 107 (S): HA 4.490 4.490 4.429 0.061 RESID 107 (S): CA 57.708 57.708 56.865 0.843 RESID 107 (S): CB 61.737 61.737 61.914 -0.178 RESID 108 (P): HA 4.453 4.453 4.620 -0.167 RESID 108 (P): C 170.083 170.083 176.083 -6.000 RESID 108 (P): CA 64.208 64.208 63.898 0.310 RESID 108 (P): CB 31.576 31.576 31.666 -0.090 RESID 109 (R): N 125.119 125.119 125.560 -0.441 RESID 109 (R): HA 3.884 3.884 4.582 -0.698 RESID 109 (R): C 175.759 175.759 174.459 1.300 RESID 109 (R): CA 52.507 52.507 54.849 -2.342 RESID 109 (R): CB 35.416 35.416 33.875 1.541 RESID 110 (D): N 116.862 116.862 122.051 -5.189 RESID 110 (D): HA 5.446 5.446 4.992 0.454 RESID 110 (D): C 173.021 173.021 174.000 -0.979 RESID 110 (D): CA 50.665 50.665 53.212 -2.547 RESID 110 (D): CB 45.168 45.168 44.154 1.014 RESID 111 (F): N 113.819 113.819 124.316 -10.497 RESID 111 (F): HA 4.794 4.794 4.829 -0.035 RESID 111 (F): C 174.977 174.977 174.607 0.370 RESID 111 (F): CA 56.057 56.057 56.833 -0.776 RESID 111 (F): CB 43.518 43.518 42.194 1.323 RESID 112 (I): N 123.640 123.640 125.641 -2.001 RESID 112 (I): HA 4.963 4.963 4.760 0.203 RESID 112 (I): C 173.909 173.909 174.305 -0.396 RESID 112 (I): CA 57.348 57.348 59.611 -2.263 RESID 112 (I): CB 37.257 37.257 38.163 -0.906 RESID 113 (D): N 122.567 122.567 124.951 -2.384 RESID 113 (D): HA 5.307 5.307 5.165 0.142 RESID 113 (D): C 173.411 173.411 175.025 -1.614 RESID 113 (D): CA 52.060 52.060 53.842 -1.782 RESID 113 (D): CB 44.810 44.810 43.981 0.829 RESID 114 (L): N 123.507 123.507 127.993 -4.486 RESID 114 (L): HA 4.450 4.450 4.685 -0.235 RESID 114 (L): C 174.315 174.315 175.063 -0.748 RESID 114 (L): CA 53.454 53.454 54.955 -1.501 RESID 114 (L): CB 44.149 44.149 43.028 1.121 RESID 115 (V): N 130.569 130.569 128.061 2.508 RESID 115 (V): HA 4.400 4.400 4.924 -0.524 RESID 115 (V): C 173.296 173.296 173.210 0.086 RESID 115 (V): CA 61.470 61.470 59.949 1.521 RESID 115 (V): CB 32.174 32.174 34.855 -2.681 RESID 116 (Y): N 126.918 126.918 130.956 -4.038 RESID 116 (Y): HA 6.164 6.164 5.329 0.835 RESID 116 (Y): C 173.673 173.673 174.377 -0.704 RESID 116 (Y): CA 53.935 53.935 55.721 -1.786 RESID 116 (Y): CB 43.076 43.076 40.379 2.697 RESID 117 (I): N 126.112 126.112 130.273 -4.161 RESID 117 (I): HA 5.021 5.021 4.781 0.240 RESID 117 (I): CA 57.189 57.189 60.606 -3.417 RESID 117 (I): CB 40.943 40.943 37.777 3.166 RESID 118 (K): HA 3.780 3.780 4.596 -0.816 RESID 118 (K): C 173.257 173.257 174.903 -1.646 RESID 118 (K): CA 54.140 54.140 54.342 -0.202 RESID 118 (K): CB 35.249 35.249 36.234 -0.985 RESID 119 (R): N 125.399 125.399 126.008 -0.609 RESID 119 (R): HA 4.804 4.804 5.295 -0.491 RESID 119 (R): C 175.845 175.845 176.206 -0.361 RESID 119 (R): CA 54.840 54.840 54.535 0.305 RESID 119 (R): CB 29.686 29.686 30.358 -0.672 RESID 120 (Y): N 122.871 122.871 125.870 -2.999 RESID 120 (Y): HA 4.501 4.501 4.381 0.120 RESID 120 (Y): C 175.827 175.827 175.410 0.417 RESID 120 (Y): CA 57.006 57.006 57.245 -0.239 RESID 120 (Y): CB 40.326 40.326 37.891 2.435 RESID 121 (E): N 119.532 119.532 126.979 -7.447 RESID 121 (E): HA 4.147 4.147 4.014 0.133 RESID 121 (E): C 176.649 176.649 176.861 -0.212 RESID 121 (E): CA 56.898 56.898 57.458 -0.560 RESID 121 (E): CB 29.281 29.281 28.788 0.493 RESID 122 (G): N 109.404 109.404 112.343 -2.939 RESID 122 (G): C 175.257 175.257 173.937 1.320 RESID 122 (G): CA 45.799 45.799 45.697 0.102 RESID 123 (N): N 112.914 112.914 117.769 -4.855 RESID 123 (N): HA 4.328 4.328 4.828 -0.500 RESID 123 (N): C 171.712 171.712 173.627 -1.915 RESID 123 (N): CA 54.040 54.040 53.978 0.062 RESID 123 (N): CB 36.694 36.694 40.771 -4.077 RESID 124 (M): N 114.896 114.896 118.681 -3.785 RESID 124 (M): HA 5.182 5.182 4.725 0.457 RESID 124 (M): C 173.877 173.877 173.701 0.176 RESID 124 (M): CA 53.750 53.750 55.847 -2.097 RESID 124 (M): CB 34.239 34.239 37.128 -2.889 RESID 125 (N): N 124.535 124.535 123.794 0.741 RESID 125 (N): HA 5.566 5.566 5.180 0.386 RESID 125 (N): C 173.916 173.916 174.382 -0.466 RESID 125 (N): CA 51.420 51.420 53.198 -1.778 RESID 125 (N): CB 42.107 42.107 39.117 2.990 RESID 126 (I): N 120.766 120.766 123.647 -2.881 RESID 126 (I): HA 5.400 5.400 5.018 0.382 RESID 126 (I): C 175.992 175.992 173.778 2.214 RESID 126 (I): CA 60.229 60.229 59.424 0.805 RESID 126 (I): CB 40.568 40.568 41.196 -0.628 RESID 127 (I): N 131.913 131.913 124.799 7.114 RESID 127 (I): HA 5.050 5.050 5.248 -0.198 RESID 127 (I): C 174.799 174.799 174.669 0.130 RESID 127 (I): CA 59.891 59.891 58.961 0.930 RESID 127 (I): CB 39.772 39.772 39.521 0.251 RESID 128 (S): N 122.400 122.400 123.598 -1.198 RESID 128 (S): HA 5.580 5.580 4.911 0.669 RESID 128 (S): C 172.763 172.763 174.245 -1.482 RESID 128 (S): CA 56.187 56.187 57.084 -0.897 RESID 128 (S): CB 66.656 66.656 63.528 3.128 RESID 129 (S): N 113.947 113.947 121.254 -7.307 RESID 129 (S): HA 5.704 5.704 5.595 0.109 RESID 129 (S): C 172.571 172.571 174.380 -1.809 RESID 129 (S): CA 55.889 55.889 56.747 -0.858 RESID 129 (S): CB 66.425 66.425 65.912 0.513 RESID 130 (K): N 117.050 117.050 123.448 -6.398 RESID 130 (K): HA 3.882 3.882 4.751 -0.869 RESID 130 (K): C 174.646 174.646 176.299 -1.653 RESID 130 (K): CA 55.295 55.295 54.728 0.567 RESID 130 (K): CB 35.341 35.341 35.822 -0.481 RESID 131 (S): N 122.397 122.397 122.180 0.217 RESID 131 (S): HA 4.468 4.468 4.535 -0.067 RESID 131 (S): C 172.284 172.284 174.158 -1.874 RESID 131 (S): CA 59.160 59.160 58.730 0.430 RESID 131 (S): CB 63.528 63.528 62.273 1.255 RESID 132 (V): N 110.802 110.802 124.847 -14.045 RESID 132 (V): HA 4.664 4.664 4.278 0.386 RESID 132 (V): C 174.298 174.298 174.929 -0.631 RESID 132 (V): CA 58.311 58.311 61.060 -2.749 RESID 132 (V): CB 36.268 36.268 34.713 1.555 RESID 133 (D): N 120.638 120.638 129.944 -9.306 RESID 133 (D): HA 4.669 4.669 4.912 -0.243 RESID 133 (D): C 175.097 175.097 175.574 -0.477 RESID 133 (D): CA 53.626 53.626 53.298 0.328 RESID 133 (D): CB 41.293 41.293 39.959 1.334 RESID 134 (F): N 124.955 124.955 121.433 3.522 RESID 134 (F): HA 5.197 5.197 5.143 0.054 RESID 134 (F): CA 53.945 53.945 54.037 -0.092 RESID 134 (F): CB 41.914 41.914 38.780 3.134 RESID 135 (P): HA 4.156 4.156 4.305 -0.149 RESID 135 (P): C 176.345 176.345 176.779 -0.434 RESID 135 (P): CA 64.849 64.849 63.318 1.531 RESID 135 (P): CB 31.656 31.656 32.066 -0.410 RESID 136 (E): N 114.527 114.527 118.788 -4.261 RESID 136 (E): HA 3.775 3.775 4.037 -0.262 RESID 136 (E): C 175.166 175.166 175.238 -0.072 RESID 136 (E): CA 57.898 57.898 56.712 1.186 RESID 136 (E): CB 29.097 29.097 29.499 -0.402 RESID 137 (Y): N 117.394 117.394 116.987 0.407 RESID 137 (Y): HA 4.508 4.508 4.508 0.000 RESID 137 (Y): CA 55.684 55.684 56.149 -0.465 RESID 137 (Y): CB 39.825 39.825 40.562 -0.737 RESID 139 (P): HA 4.302 4.302 4.682 -0.380 RESID 139 (P): C 175.921 175.921 175.949 -0.028 RESID 139 (P): CA 63.487 63.487 62.858 0.629 RESID 139 (P): CB 31.420 31.420 32.855 -1.435 RESID 140 (S): N 120.624 120.624 112.470 8.154 RESID 140 (S): HA 4.801 4.801 4.757 0.044 RESID 140 (S): C 174.609 174.609 174.801 -0.192 RESID 140 (S): CA 56.170 56.170 56.564 -0.394 RESID 140 (S): CB 66.261 66.261 64.773 1.488 RESID 141 (S): N 114.421 114.421 116.248 -1.827 RESID 141 (S): HA 3.930 3.930 4.415 -0.485 RESID 141 (S): C 175.136 175.136 176.291 -1.155 RESID 141 (S): CA 59.248 59.248 60.351 -1.103 RESID 141 (S): CB 62.890 62.890 63.243 -0.353 RESID 142 (N): N 117.111 117.111 120.366 -3.255 RESID 142 (N): HA 4.138 4.138 4.363 -0.225 RESID 142 (N): C 173.560 173.560 175.658 -2.098 RESID 142 (N): CA 54.284 54.284 55.236 -0.952 RESID 142 (N): CB 38.419 38.419 38.392 0.027 RESID 143 (Y): N 113.817 113.817 116.348 -2.531 RESID 143 (Y): HA 4.667 4.667 5.019 -0.352 RESID 143 (Y): C 175.094 175.094 175.802 -0.708 RESID 143 (Y): CA 54.238 54.238 56.612 -2.374 RESID 143 (Y): CB 41.456 41.456 38.064 3.392 RESID 144 (I): N 123.405 123.405 124.204 -0.799 RESID 144 (I): HA 3.986 3.986 4.372 -0.386 RESID 144 (I): C 174.733 174.733 175.467 -0.734 RESID 144 (I): CA 60.407 60.407 59.447 0.960 RESID 144 (I): CB 38.228 38.228 39.066 -0.838 RESID 145 (R): N 129.790 129.790 130.868 -1.078 RESID 145 (R): HA 4.949 4.949 4.387 0.562 RESID 145 (R): C 176.201 176.201 176.641 -0.440 RESID 145 (R): CA 52.885 52.885 56.516 -3.631 RESID 145 (R): CB 26.459 26.459 29.708 -3.249 RESID 146 (G): N 117.026 117.026 114.201 2.825 RESID 146 (G): C 171.220 171.220 173.880 -2.660 RESID 146 (G): CA 43.501 43.501 45.045 -1.544 RESID 147 (Y): N 119.717 119.717 127.947 -8.230 RESID 147 (Y): HA 4.265 4.265 4.455 -0.190 RESID 147 (Y): C 172.951 172.951 174.958 -2.007 RESID 147 (Y): CA 58.658 58.658 56.571 2.087 RESID 147 (Y): CB 42.261 42.261 37.679 4.582 RESID 148 (N): N 126.464 126.464 124.077 2.387 RESID 148 (N): HA 5.002 5.002 4.684 0.318 RESID 148 (N): C 175.217 175.217 175.007 0.210 RESID 148 (N): CA 52.824 52.824 52.876 -0.051 RESID 148 (N): CB 37.764 37.764 38.598 -0.834 RESID 149 (H): N 125.914 125.914 128.838 -2.924 RESID 149 (H): HA 4.493 4.493 4.451 0.042 RESID 149 (H): CA 57.073 57.073 55.862 1.211 RESID 149 (H): CB 28.008 28.008 30.101 -2.093 RESID 150 (P): HA 4.006 4.006 4.395 -0.389 RESID 150 (P): C 174.161 174.161 175.935 -1.774 RESID 150 (P): CA 65.224 65.224 64.040 1.184 RESID 150 (P): CB 29.640 29.640 30.189 -0.549 RESID 151 (C): N 118.319 118.319 115.369 2.950 RESID 151 (C): HA 4.915 4.915 4.867 0.048 RESID 151 (C): C 172.580 172.580 173.984 -1.404 RESID 151 (C): CA 55.904 55.904 55.891 0.013 RESID 151 (C): CB 30.326 30.326 31.730 -1.404 RESID 152 (G): N 104.204 104.204 107.910 -3.706 RESID 152 (G): C 171.543 171.543 172.379 -0.836 RESID 152 (G): CA 45.960 45.960 45.314 0.646 RESID 153 (F): N 117.126 117.126 120.943 -3.817 RESID 153 (F): HA 5.329 5.329 5.000 0.329 RESID 153 (F): C 174.018 174.018 173.310 0.708 RESID 153 (F): CA 55.592 55.592 57.850 -2.258 RESID 153 (F): CB 42.285 42.285 42.030 0.255 RESID 154 (V): N 123.983 123.983 120.358 3.625 RESID 154 (V): HA 4.663 4.663 4.810 -0.147 RESID 154 (V): C 175.657 175.657 174.150 1.507 RESID 154 (V): CA 61.516 61.516 59.726 1.790 RESID 154 (V): CB 32.126 32.126 34.668 -2.542 RESID 155 (C): N 125.801 125.801 126.629 -0.828 RESID 155 (C): HA 5.249 5.249 5.403 -0.154 RESID 155 (C): C 173.181 173.181 174.414 -1.233 RESID 155 (C): CA 56.088 56.088 57.257 -1.169 RESID 155 (C): CB 29.671 29.671 28.436 1.235 RESID 156 (S): N 118.541 118.541 122.171 -3.630 RESID 156 (S): HA 5.217 5.217 5.018 0.199 RESID 156 (S): CA 56.150 56.150 56.113 0.037 RESID 156 (S): CB 63.146 63.146 64.698 -1.552 RESID 157 (P): HA 4.787 4.787 4.296 0.491 RESID 157 (P): C 177.207 177.207 176.008 1.199 RESID 157 (P): CA 62.404 62.404 63.457 -1.053 RESID 157 (P): CB 31.574 31.574 31.769 -0.195 RESID 158 (M): N 124.337 124.337 123.944 0.393 RESID 158 (M): HA 4.137 4.137 4.542 -0.405 RESID 158 (M): C 177.137 177.137 178.497 -1.360 RESID 158 (M): CA 55.442 55.442 53.839 1.603 RESID 158 (M): CB 31.358 31.358 32.769 -1.411 RESID 159 (E): N 127.758 127.758 120.696 7.062 RESID 159 (E): HA 3.770 3.770 4.124 -0.354 RESID 159 (E): C 178.075 178.075 176.808 1.267 RESID 159 (E): CA 59.796 59.796 58.993 0.803 RESID 159 (E): CB 28.778 28.778 29.776 -0.998 RESID 160 (E): N 114.635 114.635 117.701 -3.066 RESID 160 (E): HA 4.011 4.011 4.554 -0.543 RESID 160 (E): C 176.361 176.361 176.248 0.113 RESID 160 (E): CA 57.112 57.112 54.946 2.166 RESID 160 (E): CB 28.931 28.931 28.449 0.482 RESID 161 (N): N 112.561 112.561 119.933 -7.372 RESID 161 (N): HA 4.666 4.666 4.627 0.039 RESID 161 (N): CA 50.668 50.668 56.980 -6.312 RESID 161 (N): CB 37.895 37.895 35.794 2.101 RESID 162 (P): HA 3.656 3.656 4.344 -0.688 RESID 162 (P): C 175.517 175.517 176.188 -0.671 RESID 162 (P): CA 63.654 63.654 64.255 -0.601 RESID 162 (P): CB 31.431 31.431 31.443 -0.012 RESID 163 (A): N 119.302 119.302 118.016 1.286 RESID 163 (A): HA 4.138 4.138 4.280 -0.142 RESID 163 (A): C 175.884 175.884 175.594 0.290 RESID 163 (A): CA 52.124 52.124 52.291 -0.167 RESID 163 (A): CB 18.183 18.183 21.132 -2.949 RESID 164 (Y): N 117.746 117.746 116.725 1.021 RESID 164 (Y): HA 4.903 4.903 4.997 -0.094 RESID 164 (Y): C 175.333 175.333 173.792 1.541 RESID 164 (Y): CA 53.047 53.047 57.279 -4.232 RESID 164 (Y): CB 40.030 40.030 42.074 -2.044 RESID 165 (S): N 113.196 113.196 116.795 -3.599 RESID 165 (S): HA 5.198 5.198 4.915 0.283 RESID 165 (S): C 173.920 173.920 172.654 1.266 RESID 165 (S): CA 58.270 58.270 56.654 1.616 RESID 165 (S): CB 66.644 66.644 65.996 0.648 RESID 166 (K): N 124.211 124.211 126.431 -2.220 RESID 166 (K): HA 4.467 4.467 4.524 -0.057 RESID 166 (K): C 174.470 174.470 175.257 -0.787 RESID 166 (K): CA 55.851 55.851 54.559 1.292 RESID 166 (K): CB 32.848 32.848 32.350 0.498 RESID 167 (L): N 129.203 129.203 131.151 -1.948 RESID 167 (L): HA 5.217 5.217 4.622 0.595 RESID 167 (L): C 174.058 174.058 174.161 -0.103 RESID 167 (L): CA 52.767 52.767 54.415 -1.648 RESID 167 (L): CB 43.964 43.964 42.153 1.811 RESID 168 (V): N 125.520 125.520 127.050 -1.530 RESID 168 (V): HA 4.808 4.808 5.372 -0.564 RESID 168 (V): C 173.878 173.878 173.227 0.651 RESID 168 (V): CA 60.375 60.375 59.657 0.718 RESID 168 (V): CB 33.519 33.519 35.417 -1.898 RESID 169 (M): N 127.688 127.688 127.552 0.136 RESID 169 (M): HA 5.230 5.230 4.980 0.250 RESID 169 (M): C 173.811 173.811 173.417 0.394 RESID 169 (M): CA 52.459 52.459 54.734 -2.275 RESID 169 (M): CB 36.031 36.031 37.027 -0.996 RESID 170 (F): N 122.586 122.586 124.765 -2.179 RESID 170 (F): HA 5.822 5.822 5.516 0.306 RESID 170 (F): C 175.993 175.993 175.068 0.925 RESID 170 (F): CA 56.405 56.405 54.643 1.762 RESID 170 (F): CB 41.772 41.772 41.422 0.350 RESID 171 (V): N 123.507 123.507 124.339 -0.832 RESID 171 (V): HA 4.147 4.147 4.291 -0.144 RESID 171 (V): C 173.402 173.402 174.577 -1.175 RESID 171 (V): CA 61.800 61.800 61.446 0.354 RESID 171 (V): CB 35.886 35.886 35.494 0.392 RESID 172 (Q): N 134.714 134.714 127.770 6.944 RESID 172 (Q): HA 3.104 3.104 4.605 -1.501 RESID 172 (Q): C 173.141 173.141 176.156 -3.015 RESID 172 (Q): CA 54.422 54.422 55.536 -1.114 RESID 172 (Q): CB 30.103 30.103 31.556 -1.453 RESID 173 (T): N 120.184 120.184 117.177 3.007 RESID 173 (T): HA 3.609 3.609 4.054 -0.445 RESID 173 (T): C 171.989 171.989 173.808 -1.819 RESID 173 (T): CA 62.952 62.952 64.090 -1.138 RESID 173 (T): CB 71.553 71.553 68.610 2.943 RESID 174 (E): N 128.268 128.268 125.781 2.487 RESID 174 (E): HA 4.514 4.514 3.415 1.099 RESID 174 (E): C 175.466 175.466 176.142 -0.676 RESID 174 (E): CA 54.671 54.671 57.038 -2.368 RESID 174 (E): CB 30.415 30.415 30.368 0.047 RESID 175 (M): N 124.587 124.587 114.485 10.102 RESID 175 (M): HA 5.188 5.188 4.075 1.113 RESID 175 (M): C 176.764 176.764 176.346 0.418 RESID 175 (M): CA 56.076 56.076 55.808 0.268 RESID 175 (M): CB 31.805 31.805 30.002 1.804 RESID 176 (R): N 110.921 110.921 119.009 -8.088 RESID 176 (R): HA 3.997 3.997 3.942 0.055 RESID 176 (R): C 176.168 176.168 176.584 -0.416 RESID 176 (R): CA 57.217 57.217 58.390 -1.173 RESID 176 (R): CB 27.100 27.100 30.217 -3.117 RESID 177 (G): N 108.697 108.697 106.944 1.753 RESID 177 (G): CA 45.863 45.863 44.494 1.369 RESID 178 (K): HA 4.269 4.269 4.526 -0.257 RESID 178 (K): C 175.891 175.891 174.956 0.935 RESID 178 (K): CA 55.359 55.359 56.700 -1.341 RESID 178 (K): CB 31.405 31.405 34.024 -2.619 RESID 179 (L): N 122.466 122.466 117.482 4.984 RESID 179 (L): HA 3.824 3.824 4.697 -0.873 RESID 179 (L): C 176.402 176.402 175.139 1.263 RESID 179 (L): CA 54.452 54.452 53.672 0.780 RESID 179 (L): CB 42.189 42.189 44.395 -2.206 RESID 180 (S): N 121.212 121.212 115.277 5.935 RESID 180 (S): HA 4.867 4.867 4.919 -0.052 RESID 180 (S): CA 55.597 55.597 56.207 -0.610 RESID 180 (S): CB 63.301 63.301 63.847 -0.546 RESID 182 (S): HA 4.118 4.118 4.477 -0.359 RESID 182 (S): C 176.696 176.696 175.672 1.024 RESID 182 (S): CA 60.481 60.481 60.440 0.041 RESID 182 (S): CB 62.955 62.955 62.863 0.092 RESID 183 (I): N 122.305 122.305 120.044 2.261 RESID 183 (I): HA 3.900 3.900 4.096 -0.196 RESID 183 (I): C 179.089 179.089 177.544 1.545 RESID 183 (I): CA 63.013 63.013 61.829 1.184 RESID 183 (I): CB 36.898 36.898 38.110 -1.212 RESID 184 (I): N 122.697 122.697 121.717 0.980 RESID 184 (I): HA 3.627 3.627 3.640 -0.013 RESID 184 (I): C 177.709 177.709 177.450 0.259 RESID 184 (I): CA 64.723 64.723 66.311 -1.588 RESID 184 (I): CB 37.561 37.561 37.922 -0.361 RESID 185 (E): N 118.506 118.506 118.145 0.361 RESID 185 (E): HA 3.890 3.890 4.073 -0.183 RESID 185 (E): C 178.186 178.186 177.647 0.539 RESID 185 (E): CA 58.762 58.762 58.804 -0.042 RESID 185 (E): CB 29.171 29.171 29.180 -0.009 RESID 186 (K): N 114.808 114.808 118.108 -3.300 RESID 186 (K): HA 4.187 4.187 4.286 -0.099 RESID 186 (K): C 178.163 178.163 178.683 -0.520 RESID 186 (K): CA 57.803 57.803 58.474 -0.671 RESID 186 (K): CB 32.701 32.701 33.184 -0.482 RESID 187 (T): N 111.954 111.954 116.514 -4.560 RESID 187 (T): HA 4.270 4.270 4.253 0.017 RESID 187 (T): C 175.235 175.235 176.418 -1.183 RESID 187 (T): CA 63.578 63.578 65.771 -2.193 RESID 187 (T): CB 70.026 70.026 68.888 1.138 RESID 188 (M): N 120.527 120.527 119.302 1.225 RESID 188 (M): HA 4.202 4.202 4.534 -0.332 RESID 188 (M): CA 58.468 58.468 59.550 -1.081 RESID 188 (M): CB 28.241 28.241 29.327 -1.086 RESID 189 (P): HA 4.652 4.652 4.144 0.508 RESID 189 (P): C 177.602 177.602 179.283 -1.681 RESID 189 (P): CA 66.804 66.804 65.834 0.970 RESID 189 (P): CB 30.449 30.449 30.770 -0.322 RESID 190 (S): N 110.900 110.900 113.921 -3.021 RESID 190 (S): HA 3.977 3.977 4.225 -0.248 RESID 190 (S): C 175.984 175.984 176.227 -0.243 RESID 190 (S): CA 61.750 61.750 61.519 0.231 RESID 190 (S): CB 62.325 62.325 62.982 -0.657 RESID 191 (N): N 121.031 121.031 120.318 0.713 RESID 191 (N): HA 4.272 4.272 4.428 -0.156 RESID 191 (N): C 178.275 178.275 176.980 1.295 RESID 191 (N): CA 55.483 55.483 55.238 0.245 RESID 191 (N): CB 36.791 36.791 38.709 -1.917 RESID 192 (L): N 121.382 121.382 120.788 0.594 RESID 192 (L): HA 4.143 4.143 4.041 0.102 RESID 192 (L): C 178.225 178.225 179.133 -0.908 RESID 192 (L): CA 57.525 57.525 58.147 -0.622 RESID 192 (L): CB 39.718 39.718 42.075 -2.357 RESID 193 (V): N 118.953 118.953 116.032 2.921 RESID 193 (V): HA 3.461 3.461 3.727 -0.266 RESID 193 (V): C 177.582 177.582 177.722 -0.140 RESID 193 (V): CA 66.785 66.785 66.300 0.485 RESID 193 (V): CB 31.452 31.452 30.960 0.492 RESID 194 (N): N 115.355 115.355 119.944 -4.589 RESID 194 (N): HA 4.319 4.319 4.521 -0.202 RESID 194 (N): C 176.538 176.538 177.744 -1.206 RESID 194 (N): CA 55.552 55.552 57.190 -1.638 RESID 194 (N): CB 37.290 37.290 38.623 -1.333 RESID 195 (F): N 120.561 120.561 119.792 0.769 RESID 195 (F): HA 4.430 4.430 4.467 -0.037 RESID 195 (F): C 176.703 176.703 178.505 -1.802 RESID 195 (F): CA 61.565 61.565 60.869 0.696 RESID 195 (F): CB 37.876 37.876 38.794 -0.918 RESID 196 (I): N 118.417 118.417 119.346 -0.929 RESID 196 (I): HA 3.456 3.456 3.804 -0.348 RESID 196 (I): C 178.123 178.123 177.535 0.588 RESID 196 (I): CA 62.749 62.749 64.729 -1.980 RESID 196 (I): CB 34.434 34.434 37.832 -3.398 RESID 197 (L): N 118.857 118.857 122.079 -3.222 RESID 197 (L): HA 3.774 3.774 3.980 -0.206 RESID 197 (L): C 179.890 179.890 178.998 0.892 RESID 197 (L): CA 57.945 57.945 58.242 -0.297 RESID 197 (L): CB 39.785 39.785 41.342 -1.557 RESID 198 (N): N 119.506 119.506 118.269 1.237 RESID 198 (N): HA 4.525 4.525 4.521 0.004 RESID 198 (N): C 177.919 177.919 177.422 0.497 RESID 198 (N): CA 55.340 55.340 56.827 -1.487 RESID 198 (N): CB 37.134 37.134 37.612 -0.478 RESID 199 (A): N 126.144 126.144 123.357 2.787 RESID 199 (A): HA 2.786 2.786 3.018 -0.232 RESID 199 (A): C 178.158 178.158 179.181 -1.023 RESID 199 (A): CA 54.439 54.439 54.742 -0.303 RESID 199 (A): CB 15.862 15.862 18.285 -2.423 RESID 200 (K): N 116.813 116.813 118.475 -1.662 RESID 200 (K): HA 3.363 3.363 3.882 -0.519 RESID 200 (K): C 178.280 178.280 179.020 -0.740 RESID 200 (K): CA 59.678 59.678 59.426 0.252 RESID 200 (K): CB 31.679 31.679 32.336 -0.657 RESID 201 (D): N 117.272 117.272 119.182 -1.910 RESID 201 (D): HA 4.304 4.304 4.414 -0.110 RESID 201 (D): C 179.052 179.052 178.467 0.585 RESID 201 (D): CA 56.524 56.524 56.797 -0.273 RESID 201 (D): CB 40.353 40.353 40.535 -0.182 RESID 202 (G): N 109.550 109.550 107.975 1.575 RESID 202 (G): C 176.028 176.028 175.724 0.304 RESID 202 (G): CA 46.636 46.636 45.591 1.045 RESID 203 (I): N 121.798 121.798 121.987 -0.189 RESID 203 (I): HA 2.838 2.838 3.481 -0.643 RESID 203 (I): C 176.415 176.415 177.323 -0.908 RESID 203 (I): CA 62.922 62.922 64.406 -1.484 RESID 203 (I): CB 36.512 36.512 38.020 -1.508 RESID 204 (K): N 121.333 121.333 118.417 2.916 RESID 204 (K): HA 3.814 3.814 4.051 -0.237 RESID 204 (K): C 177.319 177.319 178.868 -1.549 RESID 204 (K): CA 57.584 57.584 58.579 -0.995 RESID 204 (K): CB 31.693 31.693 32.306 -0.613 RESID 205 (A): N 119.976 119.976 123.042 -3.066 RESID 205 (A): HA 4.141 4.141 3.918 0.223 RESID 205 (A): C 177.475 177.475 178.169 -0.694 RESID 205 (A): CA 52.217 52.217 54.810 -2.593 RESID 205 (A): CB 18.558 18.558 18.147 0.411 RESID 206 (H): N 118.355 118.355 116.342 2.013 RESID 206 (H): HA 4.370 4.370 4.492 -0.122 RESID 206 (H): C 174.923 174.923 176.555 -1.632 RESID 206 (H): CA 56.585 56.585 58.742 -2.157 RESID 206 (H): CB 30.425 30.425 30.813 -0.388 RESID 207 (R): N 123.431 123.431 117.108 6.323 RESID 207 (R): HA 4.171 4.171 4.530 -0.359 RESID 207 (R): C 175.670 175.670 176.157 -0.487 RESID 207 (R): CA 55.322 55.322 56.141 -0.819 RESID 207 (R): CB 30.351 30.351 31.330 -0.979 RESID 208 (T): N 117.776 117.776 118.865 -1.089 RESID 208 (T): HA 4.409 4.409 4.726 -0.317 RESID 208 (T): CA 59.768 59.768 59.094 0.674 RESID 208 (T): CB 69.162 69.162 69.656 -0.494 RESID 209 (P): C 176.817 176.817 177.414 -0.597 RESID 209 (P): CA 63.045 63.045 63.606 -0.561 RESID 209 (P): CB 31.640 31.640 31.280 0.360 RESID 210 (S): N 116.105 116.105 115.611 0.494 RESID 210 (S): HA 4.267 4.267 4.196 0.071 RESID 210 (S): C 174.635 174.635 175.359 -0.724 RESID 210 (S): CA 58.149 58.149 61.066 -2.917 RESID 210 (S): CB 63.472 63.472 62.805 0.667 RESID 211 (R): N 122.951 122.951 118.985 3.966 RESID 211 (R): HA 4.482 4.482 3.960 0.522 RESID 211 (R): C 176.038 176.038 176.208 -0.170 RESID 211 (R): CA 55.650 55.650 56.141 -0.491 RESID 211 (R): CB 30.351 30.351 28.215 2.136 RESID 212 (R): N 121.966 121.966 118.222 3.744 RESID 212 (R): HA 4.139 4.139 3.911 0.228 RESID 212 (R): C 176.569 176.569 177.524 -0.955 RESID 212 (R): CA 56.022 56.022 57.593 -1.571 RESID 212 (R): CB 30.309 30.309 29.506 0.803 RESID 213 (G): N 109.756 109.756 109.683 0.073 RESID 213 (G): C 173.529 173.529 173.143 0.386 RESID 213 (G): CA 44.745 44.745 44.094 0.651 RESID 214 (F): N 119.740 119.740 122.040 -2.300 RESID 214 (F): HA 4.433 4.433 4.284 0.149 RESID 214 (F): CA 57.261 57.261 58.788 -1.527 RESID 214 (F): CB 39.163 39.163 39.410 -0.247 RESID 216 (H): C 173.710 173.710 175.944 -2.234 RESID 216 (H): CA 55.699 55.699 53.600 2.099 RESID 216 (H): CB 30.267 30.267 31.817 -1.550 RESID 217 (N): N 125.295 125.295 121.692 3.603 RESID 217 (N): HA 4.392 4.392 4.691 -0.299 RESID 217 (N): C 176.190 176.190 175.438 0.752 RESID 217 (N): CA 54.567 54.567 54.005 0.562 RESID 217 (N): CB 40.400 40.400 38.315 2.085 RESID 218 (S): N 115.420 115.420 114.739 0.681 RESID 218 (S): HA 4.155 4.155 4.280 -0.125 RESID 218 (S): CA 58.189 58.189 60.566 -2.377 RESID 218 (S): CB 63.538 63.538 63.421 0.117 N HA C CA CB H RESID 3 (F): 0.404 -0.007 0.387 -1.439 -0.432 ----- RESID 4 (K): -2.800 -0.176 0.202 -0.566 -1.491 ----- RESID 5 (A): 1.431 0.001 0.719 -0.611 -0.500 ----- RESID 6 (I): 5.389 -0.327 1.495 0.903 0.962 ----- RESID 7 (A): 1.191 -0.392 -0.393 0.221 -2.786 ----- RESID 8 (Q): -1.678 0.551 0.358 -0.269 -0.763 ----- RESID 9 (Q): 2.141 -0.212 0.618 0.548 -0.531 ----- RESID 10 (T): 0.840 -0.356 -0.684 -0.127 -1.500 ----- RESID 11 (A): 0.396 -0.093 1.275 -0.709 -0.585 ----- RESID 12 (Q): 0.894 -0.263 0.919 0.088 -0.221 ----- RESID 13 (E): 1.224 -0.549 -0.797 0.303 -1.356 ----- RESID 14 (V): -1.171 -1.195 -1.293 0.284 -1.334 ----- RESID 15 (L): 0.098 -0.458 1.324 1.066 -0.955 ----- RESID 16 (G): -0.671 ----- 2.398 0.334 ----- ----- RESID 17 (Y): 3.851 0.241 1.919 -2.491 -5.096 ----- RESID 18 (N): -1.889 0.649 0.194 1.928 1.651 ----- RESID 19 (R): -0.132 -0.316 0.371 0.796 -0.232 ----- RESID 20 (D): -1.224 0.024 2.711 -1.162 -2.886 ----- RESID 21 (T): 0.262 0.840 1.989 0.730 -0.518 ----- RESID 22 (S): -1.699 0.608 0.054 -0.163 0.618 ----- RESID 23 (G): 2.549 ----- 0.546 -0.247 ----- ----- RESID 24 (W): 2.445 -1.174 1.490 2.380 -1.478 ----- RESID 25 (K): 5.210 -0.070 1.134 -1.566 -2.493 ----- RESID 26 (V): 3.278 -0.365 0.878 1.217 0.276 ----- RESID 27 (V): -1.881 0.374 0.867 -0.576 -0.220 ----- RESID 28 (K): 1.330 -0.261 -0.677 0.832 0.288 ----- RESID 29 (T): 3.427 0.424 1.110 -0.610 0.230 ----- RESID 30 (S): -0.013 0.089 -0.619 -0.907 0.919 ----- RESID 31 (K): 4.640 0.469 ----- -0.864 -2.282 ----- RESID 32 (K): ----- -0.669 1.407 -0.276 -5.088 ----- RESID 33 (I): 10.202 -0.700 1.058 0.372 -2.896 ----- RESID 34 (T): 0.650 0.117 0.218 -0.258 0.093 ----- RESID 35 (V): -2.088 -0.241 -0.061 0.322 0.137 ----- RESID 36 (S): 0.220 0.925 -1.577 0.894 2.391 ----- RESID 37 (S): -4.089 1.130 -0.792 0.083 3.596 ----- RESID 38 (K): -7.859 -0.436 -1.149 -0.475 -1.662 ----- RESID 39 (A): -6.902 -0.146 0.922 -0.644 -1.377 ----- RESID 40 (S): -2.444 -0.354 0.053 -0.635 -0.862 ----- RESID 41 (R): 2.212 0.147 1.088 -1.318 -0.081 ----- RESID 42 (K): 1.917 0.073 -0.632 -2.438 2.027 ----- RESID 43 (F): -1.370 -0.225 -4.050 -5.153 -1.259 ----- RESID 44 (H): 0.877 -0.006 -1.823 -2.350 -4.812 ----- RESID 45 (G): 6.884 ----- -1.009 -0.888 ----- ----- RESID 46 (N): -2.552 -0.428 -1.164 0.233 -1.017 ----- RESID 47 (L): -0.722 0.059 0.105 -0.033 -1.825 ----- RESID 48 (Y): 2.547 -0.028 0.207 0.664 -0.471 ----- RESID 49 (R): -2.402 -0.969 0.053 -0.652 -0.932 ----- RESID 50 (V): 9.054 -0.158 -1.244 -0.446 -1.073 ----- RESID 51 (E): 0.298 0.319 -0.321 -1.412 0.909 ----- RESID 52 (G): -4.152 ----- -2.322 0.101 ----- ----- RESID 53 (I): -5.414 0.123 0.946 -2.856 0.136 ----- RESID 54 (I): -0.427 0.091 ----- -2.196 1.823 ----- RESID 55 (P): ----- ----- -1.952 -0.769 -2.930 ----- RESID 56 (E): 3.064 0.107 -0.289 -0.135 1.083 ----- RESID 57 (S): 4.109 -0.784 ----- -0.157 -0.075 ----- RESID 58 (P): ----- ----- 2.061 0.402 -0.948 ----- RESID 59 (A): -1.001 0.469 0.427 0.025 -0.054 ----- RESID 60 (K): 0.746 -0.250 0.288 0.673 -0.149 ----- RESID 61 (L): 0.322 -0.126 -1.210 -1.762 -0.630 ----- RESID 62 (S): 0.671 -0.165 -0.244 1.394 0.542 ----- RESID 63 (D): 1.279 -0.018 -0.071 1.343 0.119 ----- RESID 64 (F): 0.856 -1.636 -0.515 1.587 -0.448 ----- RESID 65 (L): -1.599 0.199 -0.051 2.332 3.002 ----- RESID 66 (Y): -1.602 0.530 0.940 -2.393 2.125 ----- RESID 67 (Q): 3.926 -0.002 3.210 -0.499 -0.851 ----- RESID 68 (T): -0.832 0.233 3.063 1.503 0.988 ----- RESID 69 (G): -0.579 ----- 0.310 0.983 ----- ----- RESID 70 (D): 2.610 0.380 0.318 -1.045 1.873 ----- RESID 71 (R): 3.234 1.969 -0.608 -1.185 0.935 ----- RESID 72 (I): -4.371 -0.323 0.294 0.248 0.357 ----- RESID 73 (T): -1.232 -0.089 -0.393 -1.451 -1.341 ----- RESID 74 (W): -2.752 -0.892 0.041 -0.675 0.448 ----- RESID 75 (D): 0.551 -0.356 -1.489 -3.038 -5.638 ----- RESID 76 (K): 0.462 -0.431 0.109 -2.051 -2.403 ----- RESID 77 (S): 0.774 -0.497 0.603 1.738 -0.884 ----- RESID 78 (L): -0.697 -0.066 -0.792 -0.771 0.408 ----- RESID 79 (Q): -1.181 -0.181 0.145 0.401 -0.832 ----- RESID 80 (V): -1.179 -0.276 -0.687 -0.355 3.307 ----- RESID 81 (Y): 2.814 -0.741 -2.865 3.331 -1.209 ----- RESID 82 (N): 1.077 0.255 0.285 -2.150 -1.346 ----- RESID 83 (M): -1.483 0.193 -1.188 -0.436 -0.800 ----- RESID 84 (V): -4.643 0.416 -0.132 -3.448 -0.000 ----- RESID 85 (H): -0.556 -0.326 -1.203 2.103 1.343 ----- RESID 86 (R): 2.940 -0.128 -1.875 0.380 -0.395 ----- RESID 87 (I): 6.507 -0.179 -0.901 1.514 0.418 ----- RESID 88 (D): -3.264 -0.148 ----- 0.325 -3.620 ----- RESID 89 (S): ----- -0.122 0.716 1.030 0.006 ----- RESID 90 (D): 2.964 -0.017 0.732 1.031 0.793 ----- RESID 91 (T): -2.224 0.899 1.726 -0.422 -1.330 ----- RESID 92 (F): -0.780 -0.084 -3.457 0.160 -2.813 ----- RESID 93 (I): 0.466 0.186 0.261 -2.024 -4.027 ----- RESID 94 (C): 2.618 0.341 -1.475 -1.758 2.985 ----- RESID 95 (H): -2.047 -0.026 -0.614 -2.602 3.566 ----- RESID 96 (T): -0.545 -0.045 0.322 -0.585 0.179 ----- RESID 97 (I): -6.013 0.059 1.455 0.641 3.530 ----- RESID 98 (T): -3.843 -0.340 -0.224 0.729 -0.201 ----- RESID 99 (Q): -8.395 -0.307 0.862 -0.058 -1.968 ----- RESID 100 (S): -1.104 -1.209 -0.213 0.708 1.167 ----- RESID 101 (F): 1.449 -0.226 0.803 0.528 -0.224 ----- RESID 102 (A): -0.198 0.065 0.175 0.046 0.085 ----- RESID 103 (V): 3.310 0.018 -0.600 -1.498 -1.345 ----- RESID 104 (G): 5.798 ----- -1.480 -0.381 ----- ----- RESID 105 (S): -3.311 -0.078 -1.034 -3.204 -0.564 ----- RESID 106 (I): -0.799 0.162 0.916 0.629 2.807 ----- RESID 107 (S): 0.197 0.061 ----- 0.843 -0.178 ----- RESID 108 (P): ----- -0.167 -6.000 0.310 -0.090 ----- RESID 109 (R): -0.441 -0.698 1.300 -2.342 1.541 ----- RESID 110 (D): -5.189 0.454 -0.979 -2.547 1.014 ----- RESID 111 (F): -10.497 -0.035 0.370 -0.776 1.323 ----- RESID 112 (I): -2.001 0.203 -0.396 -2.263 -0.906 ----- RESID 113 (D): -2.384 0.142 -1.614 -1.782 0.829 ----- RESID 114 (L): -4.486 -0.235 -0.748 -1.501 1.121 ----- RESID 115 (V): 2.508 -0.524 0.086 1.521 -2.681 ----- RESID 116 (Y): -4.038 0.835 -0.704 -1.786 2.697 ----- RESID 117 (I): -4.161 0.240 ----- -3.417 3.166 ----- RESID 118 (K): ----- -0.816 -1.646 -0.202 -0.985 ----- RESID 119 (R): -0.609 -0.491 -0.361 0.305 -0.672 ----- RESID 120 (Y): -2.999 0.120 0.417 -0.239 2.435 ----- RESID 121 (E): -7.447 0.133 -0.212 -0.560 0.493 ----- RESID 122 (G): -2.939 ----- 1.320 0.102 ----- ----- RESID 123 (N): -4.855 -0.500 -1.915 0.062 -4.077 ----- RESID 124 (M): -3.785 0.457 0.176 -2.097 -2.889 ----- RESID 125 (N): 0.741 0.386 -0.466 -1.778 2.990 ----- RESID 126 (I): -2.881 0.382 2.214 0.805 -0.628 ----- RESID 127 (I): 7.114 -0.198 0.130 0.930 0.251 ----- RESID 128 (S): -1.198 0.669 -1.482 -0.897 3.128 ----- RESID 129 (S): -7.307 0.109 -1.809 -0.858 0.513 ----- RESID 130 (K): -6.398 -0.869 -1.653 0.567 -0.481 ----- RESID 131 (S): 0.217 -0.067 -1.874 0.430 1.255 ----- RESID 132 (V): -14.045 0.386 -0.631 -2.749 1.555 ----- RESID 133 (D): -9.306 -0.243 -0.477 0.328 1.334 ----- RESID 134 (F): 3.522 0.054 ----- -0.092 3.134 ----- RESID 135 (P): ----- -0.149 -0.434 1.531 -0.410 ----- RESID 136 (E): -4.261 -0.262 -0.072 1.186 -0.402 ----- RESID 137 (Y): 0.407 0.000 ----- -0.465 -0.737 ----- RESID 139 (P): ----- -0.380 -0.028 0.629 -1.435 ----- RESID 140 (S): 8.154 0.044 -0.192 -0.394 1.488 ----- RESID 141 (S): -1.827 -0.485 -1.155 -1.103 -0.353 ----- RESID 142 (N): -3.255 -0.225 -2.098 -0.952 0.027 ----- RESID 143 (Y): -2.531 -0.352 -0.708 -2.374 3.392 ----- RESID 144 (I): -0.799 -0.386 -0.734 0.960 -0.838 ----- RESID 145 (R): -1.078 0.562 -0.440 -3.631 -3.249 ----- RESID 146 (G): 2.825 ----- -2.660 -1.544 ----- ----- RESID 147 (Y): -8.230 -0.190 -2.007 2.087 4.582 ----- RESID 148 (N): 2.387 0.318 0.210 -0.051 -0.834 ----- RESID 149 (H): -2.924 0.042 ----- 1.211 -2.093 ----- RESID 150 (P): ----- -0.389 -1.774 1.184 -0.549 ----- RESID 151 (C): 2.950 0.048 -1.404 0.013 -1.404 ----- RESID 152 (G): -3.706 ----- -0.836 0.646 ----- ----- RESID 153 (F): -3.817 0.329 0.708 -2.258 0.255 ----- RESID 154 (V): 3.625 -0.147 1.507 1.790 -2.542 ----- RESID 155 (C): -0.828 -0.154 -1.233 -1.169 1.235 ----- RESID 156 (S): -3.630 0.199 ----- 0.037 -1.552 ----- RESID 157 (P): ----- 0.491 1.199 -1.053 -0.195 ----- RESID 158 (M): 0.393 -0.405 -1.360 1.603 -1.411 ----- RESID 159 (E): 7.062 -0.354 1.267 0.803 -0.998 ----- RESID 160 (E): -3.066 -0.543 0.113 2.166 0.482 ----- RESID 161 (N): -7.372 0.039 ----- -6.312 2.101 ----- RESID 162 (P): ----- -0.688 -0.671 -0.601 -0.012 ----- RESID 163 (A): 1.286 -0.142 0.290 -0.167 -2.949 ----- RESID 164 (Y): 1.021 -0.094 1.541 -4.232 -2.044 ----- RESID 165 (S): -3.599 0.283 1.266 1.616 0.648 ----- RESID 166 (K): -2.220 -0.057 -0.787 1.292 0.498 ----- RESID 167 (L): -1.948 0.595 -0.103 -1.648 1.811 ----- RESID 168 (V): -1.530 -0.564 0.651 0.718 -1.898 ----- RESID 169 (M): 0.136 0.250 0.394 -2.275 -0.996 ----- RESID 170 (F): -2.179 0.306 0.925 1.762 0.350 ----- RESID 171 (V): -0.832 -0.144 -1.175 0.354 0.392 ----- RESID 172 (Q): 6.944 -1.501 -3.015 -1.114 -1.453 ----- RESID 173 (T): 3.007 -0.445 -1.819 -1.138 2.943 ----- RESID 174 (E): 2.487 1.099 -0.676 -2.368 0.047 ----- RESID 175 (M): 10.102 1.113 0.418 0.268 1.804 ----- RESID 176 (R): -8.088 0.055 -0.416 -1.173 -3.117 ----- RESID 177 (G): 1.753 ----- ----- 1.369 ----- ----- RESID 178 (K): ----- -0.257 0.935 -1.341 -2.619 ----- RESID 179 (L): 4.984 -0.873 1.263 0.780 -2.206 ----- RESID 180 (S): 5.935 -0.052 ----- -0.610 -0.546 ----- RESID 182 (S): ----- -0.359 1.024 0.041 0.092 ----- RESID 183 (I): 2.261 -0.196 1.545 1.184 -1.212 ----- RESID 184 (I): 0.980 -0.013 0.259 -1.588 -0.361 ----- RESID 185 (E): 0.361 -0.183 0.539 -0.042 -0.009 ----- RESID 186 (K): -3.300 -0.099 -0.520 -0.671 -0.482 ----- RESID 187 (T): -4.560 0.017 -1.183 -2.193 1.138 ----- RESID 188 (M): 1.225 -0.332 ----- -1.081 -1.086 ----- RESID 189 (P): ----- 0.508 -1.681 0.970 -0.322 ----- RESID 190 (S): -3.021 -0.248 -0.243 0.231 -0.657 ----- RESID 191 (N): 0.713 -0.156 1.295 0.245 -1.917 ----- RESID 192 (L): 0.594 0.102 -0.908 -0.622 -2.357 ----- RESID 193 (V): 2.921 -0.266 -0.140 0.485 0.492 ----- RESID 194 (N): -4.589 -0.202 -1.206 -1.638 -1.333 ----- RESID 195 (F): 0.769 -0.037 -1.802 0.696 -0.918 ----- RESID 196 (I): -0.929 -0.348 0.588 -1.980 -3.398 ----- RESID 197 (L): -3.222 -0.206 0.892 -0.297 -1.557 ----- RESID 198 (N): 1.237 0.004 0.497 -1.487 -0.478 ----- RESID 199 (A): 2.787 -0.232 -1.023 -0.303 -2.423 ----- RESID 200 (K): -1.662 -0.519 -0.740 0.252 -0.657 ----- RESID 201 (D): -1.910 -0.110 0.585 -0.273 -0.182 ----- RESID 202 (G): 1.575 ----- 0.304 1.045 ----- ----- RESID 203 (I): -0.189 -0.643 -0.908 -1.484 -1.508 ----- RESID 204 (K): 2.916 -0.237 -1.549 -0.995 -0.613 ----- RESID 205 (A): -3.066 0.223 -0.694 -2.593 0.411 ----- RESID 206 (H): 2.013 -0.122 -1.632 -2.157 -0.388 ----- RESID 207 (R): 6.323 -0.359 -0.487 -0.819 -0.979 ----- RESID 208 (T): -1.089 -0.317 ----- 0.674 -0.494 ----- RESID 209 (P): ----- ----- -0.597 -0.561 0.360 ----- RESID 210 (S): 0.494 0.071 -0.724 -2.917 0.667 ----- RESID 211 (R): 3.966 0.522 -0.170 -0.491 2.136 ----- RESID 212 (R): 3.744 0.228 -0.955 -1.571 0.803 ----- RESID 213 (G): 0.073 ----- 0.386 0.651 ----- ----- RESID 214 (F): -2.300 0.149 ----- -1.527 -0.247 ----- RESID 216 (H): ----- ----- -2.234 2.099 -1.550 ----- RESID 217 (N): 3.603 -0.299 0.752 0.562 2.085 ----- RESID 218 (S): 0.681 -0.125 ----- -2.377 0.117 ----- DATA CS_STAT_INFO N RMS: 3.711 ppm Count: 198 Average Difference: 0.265 +/- 3.711 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 207 Average Difference: 0.070 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 197 Average Difference: 0.194 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 214 Average Difference: 0.403 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.773 ppm Count: 202 Average Difference: 0.281 +/- 1.755 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 121.470 0.863 RESID 2 (D): HA 4.146 4.146 4.411 -0.265 RESID 2 (D): C 176.296 176.296 178.151 -1.855 RESID 2 (D): CA 52.151 52.151 56.500 -4.349 RESID 2 (D): CB 39.756 39.756 40.713 -0.957 RESID 3 (F): N 120.769 120.769 119.281 1.488 RESID 3 (F): HA 4.317 4.317 4.303 0.014 RESID 3 (F): C 177.588 177.588 177.432 0.156 RESID 3 (F): CA 60.179 60.179 60.792 -0.613 RESID 3 (F): CB 38.549 38.549 38.437 0.112 RESID 4 (K): N 118.096 118.096 117.116 0.980 RESID 4 (K): HA 3.788 3.788 4.000 -0.212 RESID 4 (K): C 178.538 178.538 176.997 1.541 RESID 4 (K): CA 59.115 59.115 57.354 1.761 RESID 4 (K): CB 30.555 30.555 31.724 -1.169 RESID 5 (A): N 121.928 121.928 120.059 1.869 RESID 5 (A): HA 4.018 4.018 4.374 -0.356 RESID 5 (A): C 180.822 180.822 179.011 1.811 RESID 5 (A): CA 54.422 54.422 54.450 -0.028 RESID 5 (A): CB 17.757 17.757 19.348 -1.591 RESID 6 (I): N 119.096 119.096 119.670 -0.574 RESID 6 (I): HA 3.618 3.618 3.855 -0.237 RESID 6 (I): C 179.333 179.333 177.910 1.423 RESID 6 (I): CA 64.694 64.694 64.393 0.301 RESID 6 (I): CB 37.945 37.945 37.974 -0.029 RESID 7 (A): N 125.217 125.217 122.575 2.642 RESID 7 (A): HA 3.703 3.703 3.995 -0.292 RESID 7 (A): C 179.191 179.191 179.252 -0.061 RESID 7 (A): CA 54.860 54.860 55.569 -0.709 RESID 7 (A): CB 15.957 15.957 18.363 -2.406 RESID 8 (Q): N 115.811 115.811 116.520 -0.709 RESID 8 (Q): HA 3.837 3.837 3.547 0.290 RESID 8 (Q): C 178.863 178.863 178.662 0.201 RESID 8 (Q): CA 58.629 58.629 58.759 -0.130 RESID 8 (Q): CB 27.625 27.625 28.299 -0.674 RESID 9 (Q): N 119.722 119.722 116.796 2.926 RESID 9 (Q): HA 3.991 3.991 4.208 -0.217 RESID 9 (Q): C 179.015 179.015 177.843 1.172 RESID 9 (Q): CA 58.499 58.499 57.863 0.636 RESID 9 (Q): CB 27.823 27.823 28.754 -0.931 RESID 10 (T): N 117.989 117.989 116.365 1.624 RESID 10 (T): HA 3.624 3.624 4.274 -0.650 RESID 10 (T): C 175.424 175.424 175.738 -0.314 RESID 10 (T): CA 66.689 66.689 65.327 1.362 RESID 10 (T): CB 67.309 67.309 68.807 -1.498 RESID 11 (A): N 124.197 124.197 124.085 0.112 RESID 11 (A): HA 3.954 3.954 3.934 0.020 RESID 11 (A): C 180.261 180.261 179.167 1.094 RESID 11 (A): CA 55.441 55.441 55.899 -0.458 RESID 11 (A): CB 17.787 17.787 18.401 -0.614 RESID 12 (Q): N 116.534 116.534 115.161 1.373 RESID 12 (Q): HA 3.894 3.894 4.034 -0.140 RESID 12 (Q): C 178.687 178.687 177.634 1.053 RESID 12 (Q): CA 58.094 58.094 57.660 0.434 RESID 12 (Q): CB 27.890 27.890 28.680 -0.790 RESID 13 (E): N 121.695 121.695 119.811 1.884 RESID 13 (E): HA 3.652 3.652 3.837 -0.185 RESID 13 (E): C 178.191 178.191 177.878 0.313 RESID 13 (E): CA 58.995 58.995 58.561 0.434 RESID 13 (E): CB 28.219 28.219 29.544 -1.325 RESID 14 (V): N 119.210 119.210 119.168 0.042 RESID 14 (V): HA 2.817 2.817 3.215 -0.398 RESID 14 (V): C 177.157 177.157 177.774 -0.617 RESID 14 (V): CA 65.978 65.978 64.862 1.116 RESID 14 (V): CB 30.934 30.934 32.141 -1.207 RESID 15 (L): N 121.125 121.125 120.940 0.185 RESID 15 (L): HA 3.663 3.663 4.024 -0.361 RESID 15 (L): C 179.097 179.097 177.890 1.207 RESID 15 (L): CA 57.935 57.935 57.310 0.625 RESID 15 (L): CB 40.898 40.898 41.756 -0.858 RESID 16 (G): N 104.873 104.873 104.290 0.583 RESID 16 (G): C 177.490 177.490 175.497 1.993 RESID 16 (G): CA 46.669 46.669 46.559 0.110 RESID 17 (Y): N 122.752 122.752 117.858 4.894 RESID 17 (Y): HA 4.587 4.587 4.476 0.111 RESID 17 (Y): C 178.789 178.789 177.080 1.709 RESID 17 (Y): CA 56.815 56.815 57.656 -0.841 RESID 17 (Y): CB 34.182 34.182 37.230 -3.048 RESID 18 (N): N 115.698 115.698 116.551 -0.853 RESID 18 (N): HA 4.481 4.481 5.004 -0.523 RESID 18 (N): C 175.851 175.851 176.412 -0.561 RESID 18 (N): CA 55.948 55.948 55.008 0.940 RESID 18 (N): CB 39.822 39.822 38.679 1.143 RESID 19 (R): N 114.982 114.982 116.037 -1.055 RESID 19 (R): HA 4.146 4.146 4.383 -0.237 RESID 19 (R): C 175.244 175.244 175.442 -0.198 RESID 19 (R): CA 55.981 55.981 56.600 -0.619 RESID 19 (R): CB 30.491 30.491 31.491 -1.000 RESID 20 (D): N 120.303 120.303 119.721 0.582 RESID 20 (D): HA 4.684 4.684 4.723 -0.039 RESID 20 (D): C 176.870 176.870 174.765 2.105 RESID 20 (D): CA 52.969 52.969 53.670 -0.701 RESID 20 (D): CB 39.905 39.905 41.374 -1.470 RESID 21 (T): N 116.502 116.502 113.585 2.917 RESID 21 (T): HA 4.667 4.667 4.345 0.322 RESID 21 (T): C 175.068 175.068 172.979 2.089 RESID 21 (T): CA 61.135 61.135 61.462 -0.327 RESID 21 (T): CB 68.622 68.622 70.748 -2.126 RESID 22 (S): N 119.005 119.005 117.961 1.044 RESID 22 (S): HA 4.865 4.865 4.085 0.780 RESID 22 (S): C 173.891 173.891 175.427 -1.536 RESID 22 (S): CA 57.432 57.432 58.982 -1.550 RESID 22 (S): CB 65.304 65.304 63.653 1.651 RESID 23 (G): N 109.247 109.247 112.778 -3.531 RESID 23 (G): C 174.150 174.150 173.280 0.870 RESID 23 (G): CA 45.737 45.737 44.559 1.178 RESID 24 (W): N 120.504 120.504 120.131 0.373 RESID 24 (W): HA 4.270 4.270 5.096 -0.826 RESID 24 (W): C 176.024 176.024 174.549 1.475 RESID 24 (W): CA 56.522 56.522 53.227 3.296 RESID 24 (W): CB 29.949 29.949 30.272 -0.323 RESID 25 (K): N 124.399 124.399 119.123 5.276 RESID 25 (K): HA 4.502 4.502 4.464 0.038 RESID 25 (K): C 176.084 176.084 174.475 1.609 RESID 25 (K): CA 54.223 54.223 56.104 -1.881 RESID 25 (K): CB 33.853 33.853 34.788 -0.935 RESID 26 (V): N 126.821 126.821 125.148 1.673 RESID 26 (V): HA 3.973 3.973 4.414 -0.441 RESID 26 (V): C 176.604 176.604 175.553 1.051 RESID 26 (V): CA 64.412 64.412 62.677 1.735 RESID 26 (V): CB 31.115 31.115 31.528 -0.413 RESID 27 (V): N 124.356 124.356 125.536 -1.180 RESID 27 (V): HA 4.462 4.462 4.186 0.276 RESID 27 (V): C 175.963 175.963 174.928 1.035 RESID 27 (V): CA 61.863 61.863 62.107 -0.244 RESID 27 (V): CB 33.011 33.011 33.061 -0.050 RESID 28 (K): N 120.454 120.454 120.229 0.225 RESID 28 (K): HA 4.407 4.407 4.589 -0.182 RESID 28 (K): C 173.212 173.212 174.007 -0.795 RESID 28 (K): CA 56.598 56.598 55.952 0.646 RESID 28 (K): CB 35.983 35.983 34.172 1.811 RESID 29 (T): N 120.504 120.504 117.435 3.069 RESID 29 (T): HA 5.244 5.244 4.905 0.339 RESID 29 (T): C 174.018 174.018 172.799 1.219 RESID 29 (T): CA 59.868 59.868 60.637 -0.769 RESID 29 (T): CB 70.256 70.256 70.038 0.218 RESID 30 (S): N 120.172 120.172 119.966 0.206 RESID 30 (S): HA 4.659 4.659 4.812 -0.153 RESID 30 (S): C 173.559 173.559 174.393 -0.834 RESID 30 (S): CA 57.151 57.151 58.653 -1.502 RESID 30 (S): CB 64.401 64.401 64.064 0.337 RESID 31 (K): N 124.389 124.389 119.626 4.763 RESID 31 (K): HA 4.402 4.402 4.377 0.025 RESID 31 (K): CA 57.077 57.077 57.082 -0.005 RESID 31 (K): CB 29.046 29.046 32.688 -3.642 RESID 32 (K): HA 3.746 3.746 4.398 -0.652 RESID 32 (K): C 175.741 175.741 174.726 1.015 RESID 32 (K): CA 57.253 57.253 56.775 0.478 RESID 32 (K): CB 29.089 29.089 34.582 -5.493 RESID 33 (I): N 124.429 124.429 116.638 7.791 RESID 33 (I): HA 4.664 4.664 4.795 -0.131 RESID 33 (I): C 175.558 175.558 173.987 1.571 RESID 33 (I): CA 59.961 59.961 58.742 1.219 RESID 33 (I): CB 38.530 38.530 40.935 -2.405 RESID 34 (T): N 120.542 120.542 118.785 1.757 RESID 34 (T): HA 4.946 4.946 4.589 0.357 RESID 34 (T): C 173.716 173.716 173.729 -0.013 RESID 34 (T): CA 61.772 61.772 61.859 -0.087 RESID 34 (T): CB 70.808 70.808 69.906 0.902 RESID 35 (V): N 127.355 127.355 129.147 -1.792 RESID 35 (V): HA 4.914 4.914 4.611 0.303 RESID 35 (V): C 174.900 174.900 174.921 -0.021 RESID 35 (V): CA 60.669 60.669 61.203 -0.534 RESID 35 (V): CB 33.014 33.014 31.577 1.437 RESID 36 (S): N 123.669 123.669 124.051 -0.382 RESID 36 (S): HA 5.852 5.852 4.743 1.109 RESID 36 (S): C 172.609 172.609 173.969 -1.360 RESID 36 (S): CA 56.620 56.620 55.518 1.102 RESID 36 (S): CB 66.104 66.104 63.188 2.916 RESID 37 (S): N 115.683 115.683 121.042 -5.359 RESID 37 (S): HA 5.822 5.822 5.034 0.788 RESID 37 (S): C 173.183 173.183 173.786 -0.603 RESID 37 (S): CA 56.845 56.845 56.569 0.276 RESID 37 (S): CB 67.888 67.888 64.982 2.906 RESID 38 (K): N 117.976 117.976 126.671 -8.695 RESID 38 (K): HA 4.290 4.290 4.587 -0.297 RESID 38 (K): C 173.875 173.875 174.841 -0.966 RESID 38 (K): CA 54.917 54.917 55.225 -0.308 RESID 38 (K): CB 34.697 34.697 34.852 -0.155 RESID 39 (A): N 122.788 122.788 120.915 1.873 RESID 39 (A): HA 4.139 4.139 4.557 -0.418 RESID 39 (A): C 178.207 178.207 175.740 2.467 RESID 39 (A): CA 52.492 52.492 51.310 1.182 RESID 39 (A): CB 17.512 17.512 21.541 -4.029 RESID 40 (S): N 115.317 115.317 116.439 -1.122 RESID 40 (S): HA 3.991 3.991 4.501 -0.510 RESID 40 (S): C 175.788 175.788 175.843 -0.055 RESID 40 (S): CA 57.766 57.766 57.550 0.216 RESID 40 (S): CB 62.928 62.928 64.546 -1.618 RESID 41 (R): N 124.352 124.352 124.077 0.275 RESID 41 (R): HA 4.332 4.332 4.089 0.243 RESID 41 (R): C 176.820 176.820 177.544 -0.724 RESID 41 (R): CA 55.609 55.609 59.268 -3.659 RESID 41 (R): CB 29.732 29.732 30.303 -0.571 RESID 42 (K): N 117.484 117.484 116.426 1.058 RESID 42 (K): HA 4.138 4.138 4.319 -0.181 RESID 42 (K): C 174.695 174.695 176.466 -1.771 RESID 42 (K): CA 54.752 54.752 55.654 -0.902 RESID 42 (K): CB 32.317 32.317 32.351 -0.034 RESID 43 (F): N 115.567 115.567 117.164 -1.597 RESID 43 (F): HA 4.480 4.480 4.166 0.314 RESID 43 (F): C 172.238 172.238 175.940 -3.702 RESID 43 (F): CA 54.147 54.147 58.598 -4.451 RESID 43 (F): CB 38.506 38.506 36.810 1.696 RESID 44 (H): N 118.366 118.366 115.411 2.955 RESID 44 (H): HA 4.657 4.657 4.832 -0.175 RESID 44 (H): C 173.209 173.209 175.224 -2.015 RESID 44 (H): CA 54.180 54.180 56.595 -2.415 RESID 44 (H): CB 27.387 27.387 31.291 -3.905 RESID 45 (G): N 113.131 113.131 108.468 4.663 RESID 45 (G): C 170.998 170.998 171.852 -0.854 RESID 45 (G): CA 44.204 44.204 45.534 -1.330 RESID 46 (N): N 117.871 117.871 118.904 -1.033 RESID 46 (N): HA 4.936 4.936 4.902 0.034 RESID 46 (N): C 172.941 172.941 174.058 -1.117 RESID 46 (N): CA 52.825 52.825 51.858 0.968 RESID 46 (N): CB 40.700 40.700 41.481 -0.781 RESID 47 (L): N 122.499 122.499 122.869 -0.370 RESID 47 (L): HA 4.798 4.798 4.830 -0.032 RESID 47 (L): C 174.649 174.649 175.013 -0.364 RESID 47 (L): CA 53.634 53.634 54.035 -0.401 RESID 47 (L): CB 42.959 42.959 44.192 -1.233 RESID 48 (Y): N 123.099 123.099 123.712 -0.613 RESID 48 (Y): HA 5.307 5.307 5.153 0.154 RESID 48 (Y): C 174.407 174.407 174.283 0.124 RESID 48 (Y): CA 57.407 57.407 56.598 0.809 RESID 48 (Y): CB 42.205 42.205 41.378 0.827 RESID 49 (R): N 121.786 121.786 124.594 -2.808 RESID 49 (R): HA 4.892 4.892 5.281 -0.389 RESID 49 (R): C 174.594 174.594 173.907 0.687 RESID 49 (R): CA 53.395 53.395 54.047 -0.652 RESID 49 (R): CB 33.130 33.130 33.902 -0.772 RESID 50 (V): N 129.112 129.112 125.156 3.956 RESID 50 (V): HA 5.176 5.176 4.962 0.214 RESID 50 (V): C 173.153 173.153 173.786 -0.633 RESID 50 (V): CA 59.039 59.039 59.301 -0.262 RESID 50 (V): CB 33.643 33.643 35.118 -1.475 RESID 51 (E): N 125.509 125.509 128.061 -2.552 RESID 51 (E): HA 5.616 5.616 5.256 0.360 RESID 51 (E): C 174.947 174.947 174.536 0.411 RESID 51 (E): CA 53.530 53.530 54.820 -1.290 RESID 51 (E): CB 34.069 34.069 33.051 1.018 RESID 52 (G): N 108.717 108.717 112.856 -4.139 RESID 52 (G): C 170.020 170.020 172.167 -2.147 RESID 52 (G): CA 44.267 44.267 44.340 -0.073 RESID 53 (I): N 119.599 119.599 125.218 -5.619 RESID 53 (I): HA 4.916 4.916 4.717 0.199 RESID 53 (I): C 176.261 176.261 175.469 0.792 RESID 53 (I): CA 58.666 58.666 61.742 -3.076 RESID 53 (I): CB 38.514 38.514 38.739 -0.225 RESID 54 (I): N 126.831 126.831 128.011 -1.180 RESID 54 (I): HA 4.562 4.562 4.557 0.005 RESID 54 (I): CA 54.774 54.774 57.839 -3.065 RESID 54 (I): CB 39.352 39.352 39.123 0.229 RESID 55 (P): C 173.631 173.631 175.723 -2.092 RESID 55 (P): CA 62.024 62.024 62.837 -0.813 RESID 55 (P): CB 26.734 26.734 30.113 -3.379 RESID 56 (E): N 122.765 122.765 120.244 2.521 RESID 56 (E): HA 4.528 4.528 4.481 0.047 RESID 56 (E): C 174.166 174.166 174.822 -0.656 RESID 56 (E): CA 53.885 53.885 54.227 -0.342 RESID 56 (E): CB 33.707 33.707 32.607 1.100 RESID 57 (S): N 119.748 119.748 117.091 2.657 RESID 57 (S): HA 4.144 4.144 5.103 -0.959 RESID 57 (S): CA 56.583 56.583 56.186 0.397 RESID 57 (S): CB 62.633 62.633 62.265 0.368 RESID 58 (P): C 179.614 179.614 177.652 1.962 RESID 58 (P): CA 65.360 65.360 65.041 0.319 RESID 58 (P): CB 30.461 30.461 31.582 -1.121 RESID 59 (A): N 120.864 120.864 121.552 -0.688 RESID 59 (A): HA 4.519 4.519 4.142 0.377 RESID 59 (A): C 179.421 179.421 179.398 0.023 RESID 59 (A): CA 54.970 54.970 54.790 0.180 RESID 59 (A): CB 18.206 18.206 18.287 -0.081 RESID 60 (K): N 119.663 119.663 119.311 0.352 RESID 60 (K): HA 3.876 3.876 4.039 -0.163 RESID 60 (K): C 179.075 179.075 178.779 0.296 RESID 60 (K): CA 58.527 58.527 57.941 0.586 RESID 60 (K): CB 31.790 31.790 31.643 0.147 RESID 61 (L): N 120.274 120.274 120.589 -0.315 RESID 61 (L): HA 4.395 4.395 4.360 0.035 RESID 61 (L): C 177.429 177.429 178.844 -1.415 RESID 61 (L): CA 56.969 56.969 58.779 -1.810 RESID 61 (L): CB 41.168 41.168 41.816 -0.648 RESID 62 (S): N 112.635 112.635 112.170 0.465 RESID 62 (S): HA 3.967 3.967 4.354 -0.387 RESID 62 (S): C 175.145 175.145 176.093 -0.948 RESID 62 (S): CA 61.731 61.731 61.134 0.597 RESID 62 (S): CB 63.288 63.288 62.527 0.761 RESID 63 (D): N 121.374 121.374 121.696 -0.322 RESID 63 (D): HA 4.393 4.393 4.537 -0.144 RESID 63 (D): C 177.564 177.564 178.823 -1.259 RESID 63 (D): CA 57.802 57.802 56.377 1.425 RESID 63 (D): CB 41.339 41.339 41.130 0.209 RESID 64 (F): N 119.423 119.423 119.584 -0.161 RESID 64 (F): HA 3.864 3.864 4.588 -0.724 RESID 64 (F): C 176.624 176.624 177.188 -0.564 RESID 64 (F): CA 60.486 60.486 60.076 0.410 RESID 64 (F): CB 39.444 39.444 38.864 0.580 RESID 65 (L): N 115.895 115.895 116.458 -0.563 RESID 65 (L): HA 3.881 3.881 4.188 -0.307 RESID 65 (L): C 177.118 177.118 177.394 -0.276 RESID 65 (L): CA 55.675 55.675 54.090 1.585 RESID 65 (L): CB 42.014 42.014 39.114 2.900 RESID 66 (Y): N 120.553 120.553 120.683 -0.130 RESID 66 (Y): HA 4.283 4.283 3.938 0.345 RESID 66 (Y): C 176.452 176.452 177.058 -0.606 RESID 66 (Y): CA 59.331 59.331 61.434 -2.103 RESID 66 (Y): CB 40.722 40.722 38.398 2.324 RESID 67 (Q): N 115.881 115.881 112.342 3.539 RESID 67 (Q): HA 3.934 3.934 4.118 -0.184 RESID 67 (Q): C 177.130 177.130 174.821 2.309 RESID 67 (Q): CA 55.503 55.503 56.224 -0.721 RESID 67 (Q): CB 27.959 27.959 29.509 -1.550 RESID 68 (T): N 110.296 110.296 111.539 -1.243 RESID 68 (T): HA 4.292 4.292 4.382 -0.090 RESID 68 (T): C 177.759 177.759 173.392 4.367 RESID 68 (T): CA 62.585 62.585 62.598 -0.013 RESID 68 (T): CB 68.860 68.860 68.349 0.511 RESID 69 (G): N 109.779 109.779 108.577 1.202 RESID 69 (G): C 174.517 174.517 173.375 1.142 RESID 69 (G): CA 47.352 47.352 45.002 2.350 RESID 70 (D): N 117.895 117.895 118.549 -0.654 RESID 70 (D): HA 4.838 4.838 4.586 0.252 RESID 70 (D): C 176.997 176.997 177.513 -0.516 RESID 70 (D): CA 53.570 53.570 54.365 -0.795 RESID 70 (D): CB 41.634 41.634 41.569 0.065 RESID 71 (R): N 122.868 122.868 119.717 3.151 RESID 71 (R): HA 4.875 4.875 2.553 2.322 RESID 71 (R): C 176.407 176.407 176.333 0.074 RESID 71 (R): CA 57.751 57.751 58.660 -0.909 RESID 71 (R): CB 29.873 29.873 29.088 0.785 RESID 72 (I): N 108.545 108.545 112.605 -4.060 RESID 72 (I): HA 3.631 3.631 3.926 -0.295 RESID 72 (I): C 176.399 176.399 175.960 0.439 RESID 72 (I): CA 61.770 61.770 61.634 0.136 RESID 72 (I): CB 36.540 36.540 36.376 0.164 RESID 73 (T): N 114.002 114.002 114.564 -0.562 RESID 73 (T): HA 3.919 3.919 4.229 -0.310 RESID 73 (T): C 174.606 174.606 175.279 -0.673 RESID 73 (T): CA 64.444 64.444 65.024 -0.580 RESID 73 (T): CB 68.375 68.375 69.836 -1.461 RESID 74 (W): N 114.518 114.518 117.143 -2.625 RESID 74 (W): HA 4.808 4.808 5.035 -0.227 RESID 74 (W): C 175.546 175.546 175.361 0.185 RESID 74 (W): CA 54.686 54.686 55.675 -0.989 RESID 74 (W): CB 30.692 30.692 30.129 0.563 RESID 75 (D): N 123.005 123.005 121.843 1.162 RESID 75 (D): HA 4.153 4.153 4.820 -0.667 RESID 75 (D): C 175.117 175.117 176.090 -0.973 RESID 75 (D): CA 52.234 52.234 53.911 -1.677 RESID 75 (D): CB 37.218 37.218 42.988 -5.770 RESID 76 (K): N 120.168 120.168 119.240 0.928 RESID 76 (K): HA 4.135 4.135 4.436 -0.301 RESID 76 (K): C 176.794 176.794 176.336 0.458 RESID 76 (K): CA 55.499 55.499 56.899 -1.400 RESID 76 (K): CB 31.013 31.013 33.445 -2.432 RESID 77 (S): N 114.046 114.046 113.967 0.079 RESID 77 (S): HA 4.265 4.265 4.527 -0.262 RESID 77 (S): C 173.582 173.582 173.007 0.575 RESID 77 (S): CA 59.743 59.743 58.763 0.980 RESID 77 (S): CB 63.740 63.740 63.756 -0.016 RESID 78 (L): N 119.968 119.968 120.721 -0.753 RESID 78 (L): HA 4.667 4.667 4.518 0.149 RESID 78 (L): C 175.475 175.475 175.850 -0.375 RESID 78 (L): CA 53.478 53.478 54.293 -0.815 RESID 78 (L): CB 44.631 44.631 44.528 0.103 RESID 79 (Q): N 115.931 115.931 116.000 -0.069 RESID 79 (Q): HA 4.392 4.392 4.422 -0.030 RESID 79 (Q): C 175.220 175.220 174.498 0.722 RESID 79 (Q): CA 56.317 56.317 55.877 0.440 RESID 79 (Q): CB 31.409 31.409 32.836 -1.427 RESID 80 (V): N 118.138 118.138 118.233 -0.095 RESID 80 (V): HA 3.987 3.987 4.250 -0.263 RESID 80 (V): C 173.205 173.205 174.080 -0.875 RESID 80 (V): CA 61.277 61.277 61.191 0.086 RESID 80 (V): CB 37.170 37.170 34.303 2.867 RESID 81 (Y): N 128.849 128.849 124.926 3.923 RESID 81 (Y): HA 4.662 4.662 4.622 0.040 RESID 81 (Y): C 172.310 172.310 174.734 -2.424 RESID 81 (Y): CA 58.316 58.316 55.345 2.971 RESID 81 (Y): CB 38.789 38.789 39.738 -0.949 RESID 82 (N): N 121.701 121.701 120.710 0.991 RESID 82 (N): HA 5.040 5.040 4.849 0.191 RESID 82 (N): C 173.823 173.823 173.897 -0.074 RESID 82 (N): CA 50.592 50.592 53.280 -2.688 RESID 82 (N): CB 41.113 41.113 41.894 -0.781 RESID 83 (M): N 124.666 124.666 124.394 0.272 RESID 83 (M): HA 4.677 4.677 4.371 0.306 RESID 83 (M): C 175.280 175.280 176.588 -1.308 RESID 83 (M): CA 55.918 55.918 55.880 0.038 RESID 83 (M): CB 31.103 31.103 31.591 -0.488 RESID 84 (V): N 120.486 120.486 123.510 -3.024 RESID 84 (V): HA 4.378 4.378 4.264 0.114 RESID 84 (V): C 175.646 175.646 176.426 -0.780 RESID 84 (V): CA 61.463 61.463 63.204 -1.741 RESID 84 (V): CB 32.106 32.106 32.705 -0.599 RESID 85 (H): N 119.123 119.123 120.747 -1.624 RESID 85 (H): HA 4.504 4.504 4.794 -0.290 RESID 85 (H): C 172.377 172.377 173.212 -0.835 RESID 85 (H): CA 56.983 56.983 55.450 1.534 RESID 85 (H): CB 32.759 32.759 32.356 0.403 RESID 86 (R): N 130.951 130.951 127.712 3.239 RESID 86 (R): HA 4.284 4.284 4.270 0.014 RESID 86 (R): C 174.136 174.136 176.246 -2.110 RESID 86 (R): CA 55.936 55.936 55.962 -0.026 RESID 86 (R): CB 29.547 29.547 30.160 -0.613 RESID 87 (I): N 128.363 128.363 123.553 4.810 RESID 87 (I): HA 3.873 3.873 3.810 0.063 RESID 87 (I): C 175.677 175.677 176.409 -0.732 RESID 87 (I): CA 63.172 63.172 61.916 1.256 RESID 87 (I): CB 38.594 38.594 37.940 0.654 RESID 88 (D): N 116.735 116.735 119.225 -2.490 RESID 88 (D): HA 4.514 4.514 4.597 -0.083 RESID 88 (D): CA 53.431 53.431 53.008 0.423 RESID 88 (D): CB 39.982 39.982 42.775 -2.793 RESID 89 (S): HA 4.165 4.165 4.425 -0.260 RESID 89 (S): C 174.905 174.905 173.958 0.947 RESID 89 (S): CA 61.560 61.560 60.660 0.900 RESID 89 (S): CB 63.238 63.238 63.282 -0.044 RESID 90 (D): N 121.157 121.157 118.048 3.109 RESID 90 (D): HA 4.893 4.893 4.789 0.104 RESID 90 (D): C 174.653 174.653 173.900 0.753 RESID 90 (D): CA 54.794 54.794 53.929 0.865 RESID 90 (D): CB 43.415 43.415 43.263 0.152 RESID 91 (T): N 114.317 114.317 115.874 -1.557 RESID 91 (T): HA 5.866 5.866 5.209 0.657 RESID 91 (T): C 174.424 174.424 172.380 2.044 RESID 91 (T): CA 61.596 61.596 61.817 -0.221 RESID 91 (T): CB 68.970 68.970 70.950 -1.980 RESID 92 (F): N 124.215 124.215 124.570 -0.355 RESID 92 (F): HA 4.934 4.934 5.100 -0.166 RESID 92 (F): C 170.565 170.565 173.809 -3.244 RESID 92 (F): CA 56.119 56.119 56.023 0.096 RESID 92 (F): CB 41.015 41.015 43.716 -2.701 RESID 93 (I): N 118.597 118.597 117.633 0.964 RESID 93 (I): HA 4.807 4.807 4.855 -0.048 RESID 93 (I): C 174.565 174.565 174.353 0.212 RESID 93 (I): CA 57.936 57.936 59.883 -1.946 RESID 93 (I): CB 36.938 36.938 40.943 -4.005 RESID 94 (C): N 130.103 130.103 126.881 3.222 RESID 94 (C): HA 5.034 5.034 4.981 0.053 RESID 94 (C): C 172.476 172.476 173.934 -1.458 RESID 94 (C): CA 55.248 55.248 56.350 -1.102 RESID 94 (C): CB 31.075 31.075 30.446 0.629 RESID 95 (H): N 128.284 128.284 129.694 -1.410 RESID 95 (H): HA 5.569 5.569 5.210 0.359 RESID 95 (H): C 173.386 173.386 174.344 -0.958 RESID 95 (H): CA 52.498 52.498 55.197 -2.699 RESID 95 (H): CB 34.160 34.160 28.945 5.215 RESID 96 (T): N 124.458 124.458 125.159 -0.701 RESID 96 (T): HA 4.827 4.827 4.809 0.018 RESID 96 (T): C 174.121 174.121 173.971 0.150 RESID 96 (T): CA 61.040 61.040 62.115 -1.075 RESID 96 (T): CB 70.662 70.662 69.298 1.364 RESID 97 (I): N 122.996 122.996 130.132 -7.136 RESID 97 (I): HA 4.515 4.515 4.160 0.355 RESID 97 (I): C 177.083 177.083 175.796 1.287 RESID 97 (I): CA 60.245 60.245 60.269 -0.024 RESID 97 (I): CB 40.306 40.306 36.454 3.852 RESID 98 (T): N 120.193 120.193 124.446 -4.253 RESID 98 (T): HA 4.638 4.638 4.744 -0.106 RESID 98 (T): C 174.673 174.673 173.783 0.890 RESID 98 (T): CA 62.118 62.118 60.851 1.267 RESID 98 (T): CB 70.283 70.283 70.439 -0.157 RESID 99 (Q): N 116.025 116.025 126.246 -10.221 RESID 99 (Q): HA 4.285 4.285 4.644 -0.359 RESID 99 (Q): C 175.903 175.903 175.053 0.850 RESID 99 (Q): CA 55.308 55.308 54.957 0.351 RESID 99 (Q): CB 28.375 28.375 28.944 -0.569 RESID 100 (S): N 115.526 115.526 119.768 -4.242 RESID 100 (S): HA 4.198 4.198 4.548 -0.350 RESID 100 (S): C 174.014 174.014 173.329 0.685 RESID 100 (S): CA 58.264 58.264 57.730 0.534 RESID 100 (S): CB 63.736 63.736 62.533 1.203 RESID 101 (F): N 121.309 121.309 119.739 1.570 RESID 101 (F): HA 4.681 4.681 4.921 -0.240 RESID 101 (F): C 175.259 175.259 174.717 0.542 RESID 101 (F): CA 56.171 56.171 55.529 0.642 RESID 101 (F): CB 40.649 40.649 40.785 -0.136 RESID 102 (A): N 123.242 123.242 129.669 -6.427 RESID 102 (A): HA 4.118 4.118 4.446 -0.328 RESID 102 (A): C 178.263 178.263 177.060 1.203 RESID 102 (A): CA 52.884 52.884 51.460 1.424 RESID 102 (A): CB 17.814 17.814 17.064 0.750 RESID 103 (V): N 119.609 119.609 118.622 0.987 RESID 103 (V): HA 3.634 3.634 3.651 -0.017 RESID 103 (V): C 176.103 176.103 176.398 -0.295 RESID 103 (V): CA 62.671 62.671 64.189 -1.518 RESID 103 (V): CB 30.424 30.424 31.119 -0.695 RESID 104 (G): N 110.018 110.018 105.323 4.695 RESID 104 (G): C 174.127 174.127 174.777 -0.650 RESID 104 (G): CA 44.724 44.724 45.228 -0.504 RESID 105 (S): N 115.066 115.066 116.452 -1.386 RESID 105 (S): HA 4.143 4.143 4.457 -0.314 RESID 105 (S): C 174.142 174.142 174.845 -0.703 RESID 105 (S): CA 59.031 59.031 59.243 -0.213 RESID 105 (S): CB 62.920 62.920 63.623 -0.703 RESID 106 (I): N 121.510 121.510 120.722 0.788 RESID 106 (I): HA 4.144 4.144 4.241 -0.097 RESID 106 (I): C 175.253 175.253 174.697 0.556 RESID 106 (I): CA 60.849 60.849 60.364 0.485 RESID 106 (I): CB 38.332 38.332 40.420 -2.088 RESID 107 (S): N 122.966 122.966 122.099 0.867 RESID 107 (S): HA 4.490 4.490 4.787 -0.297 RESID 107 (S): CA 57.708 57.708 55.865 1.843 RESID 107 (S): CB 61.737 61.737 62.414 -0.677 RESID 108 (P): HA 4.453 4.453 4.405 0.048 RESID 108 (P): C 170.083 170.083 176.220 -6.137 RESID 108 (P): CA 64.208 64.208 63.843 0.365 RESID 108 (P): CB 31.576 31.576 32.155 -0.579 RESID 109 (R): N 125.119 125.119 119.844 5.275 RESID 109 (R): HA 3.884 3.884 4.669 -0.785 RESID 109 (R): C 175.759 175.759 174.133 1.626 RESID 109 (R): CA 52.507 52.507 54.798 -2.291 RESID 109 (R): CB 35.416 35.416 34.969 0.447 RESID 110 (D): N 116.862 116.862 118.962 -2.100 RESID 110 (D): HA 5.446 5.446 5.207 0.239 RESID 110 (D): C 173.021 173.021 174.969 -1.948 RESID 110 (D): CA 50.665 50.665 53.018 -2.353 RESID 110 (D): CB 45.168 45.168 44.231 0.937 RESID 111 (F): N 113.819 113.819 123.482 -9.663 RESID 111 (F): HA 4.794 4.794 4.931 -0.137 RESID 111 (F): C 174.977 174.977 174.802 0.175 RESID 111 (F): CA 56.057 56.057 54.681 1.376 RESID 111 (F): CB 43.518 43.518 41.470 2.048 RESID 112 (I): N 123.640 123.640 124.840 -1.200 RESID 112 (I): HA 4.963 4.963 4.910 0.053 RESID 112 (I): C 173.909 173.909 174.941 -1.032 RESID 112 (I): CA 57.348 57.348 59.149 -1.801 RESID 112 (I): CB 37.257 37.257 37.196 0.061 RESID 113 (D): N 122.567 122.567 125.377 -2.810 RESID 113 (D): HA 5.307 5.307 4.883 0.424 RESID 113 (D): C 173.411 173.411 175.350 -1.939 RESID 113 (D): CA 52.060 52.060 53.833 -1.773 RESID 113 (D): CB 44.810 44.810 42.097 2.713 RESID 114 (L): N 123.507 123.507 128.308 -4.801 RESID 114 (L): HA 4.450 4.450 4.665 -0.215 RESID 114 (L): C 174.315 174.315 175.040 -0.725 RESID 114 (L): CA 53.454 53.454 54.899 -1.445 RESID 114 (L): CB 44.149 44.149 43.186 0.963 RESID 115 (V): N 130.569 130.569 126.664 3.905 RESID 115 (V): HA 4.400 4.400 4.973 -0.573 RESID 115 (V): C 173.296 173.296 173.213 0.083 RESID 115 (V): CA 61.470 61.470 59.668 1.802 RESID 115 (V): CB 32.174 32.174 34.640 -2.466 RESID 116 (Y): N 126.918 126.918 130.271 -3.353 RESID 116 (Y): HA 6.164 6.164 5.424 0.740 RESID 116 (Y): C 173.673 173.673 174.270 -0.597 RESID 116 (Y): CA 53.935 53.935 55.857 -1.922 RESID 116 (Y): CB 43.076 43.076 40.365 2.711 RESID 117 (I): N 126.112 126.112 129.987 -3.875 RESID 117 (I): HA 5.021 5.021 4.492 0.529 RESID 117 (I): CA 57.189 57.189 61.069 -3.880 RESID 117 (I): CB 40.943 40.943 38.070 2.873 RESID 118 (K): HA 3.780 3.780 4.618 -0.838 RESID 118 (K): C 173.257 173.257 174.273 -1.016 RESID 118 (K): CA 54.140 54.140 54.172 -0.032 RESID 118 (K): CB 35.249 35.249 36.882 -1.633 RESID 119 (R): N 125.399 125.399 125.706 -0.307 RESID 119 (R): HA 4.804 4.804 5.367 -0.563 RESID 119 (R): C 175.845 175.845 175.905 -0.060 RESID 119 (R): CA 54.840 54.840 54.612 0.228 RESID 119 (R): CB 29.686 29.686 30.658 -0.972 RESID 120 (Y): N 122.871 122.871 126.067 -3.196 RESID 120 (Y): HA 4.501 4.501 4.325 0.176 RESID 120 (Y): C 175.827 175.827 175.925 -0.098 RESID 120 (Y): CA 57.006 57.006 58.355 -1.349 RESID 120 (Y): CB 40.326 40.326 38.547 1.779 RESID 121 (E): N 119.532 119.532 127.664 -8.132 RESID 121 (E): HA 4.147 4.147 4.043 0.104 RESID 121 (E): C 176.649 176.649 177.142 -0.493 RESID 121 (E): CA 56.898 56.898 57.729 -0.831 RESID 121 (E): CB 29.281 29.281 28.319 0.962 RESID 122 (G): N 109.404 109.404 111.757 -2.353 RESID 122 (G): C 175.257 175.257 173.902 1.355 RESID 122 (G): CA 45.799 45.799 45.662 0.137 RESID 123 (N): N 112.914 112.914 116.770 -3.856 RESID 123 (N): HA 4.328 4.328 4.835 -0.507 RESID 123 (N): C 171.712 171.712 173.092 -1.380 RESID 123 (N): CA 54.040 54.040 53.494 0.546 RESID 123 (N): CB 36.694 36.694 40.989 -4.295 RESID 124 (M): N 114.896 114.896 117.868 -2.972 RESID 124 (M): HA 5.182 5.182 4.890 0.292 RESID 124 (M): C 173.877 173.877 173.823 0.054 RESID 124 (M): CA 53.750 53.750 55.666 -1.916 RESID 124 (M): CB 34.239 34.239 36.424 -2.185 RESID 125 (N): N 124.535 124.535 125.416 -0.881 RESID 125 (N): HA 5.566 5.566 5.151 0.415 RESID 125 (N): C 173.916 173.916 173.788 0.128 RESID 125 (N): CA 51.420 51.420 53.427 -2.007 RESID 125 (N): CB 42.107 42.107 38.841 3.266 RESID 126 (I): N 120.766 120.766 122.021 -1.255 RESID 126 (I): HA 5.400 5.400 5.370 0.030 RESID 126 (I): C 175.992 175.992 173.992 2.000 RESID 126 (I): CA 60.229 60.229 58.799 1.430 RESID 126 (I): CB 40.568 40.568 41.846 -1.278 RESID 127 (I): N 131.913 131.913 125.498 6.415 RESID 127 (I): HA 5.050 5.050 5.068 -0.018 RESID 127 (I): C 174.799 174.799 175.117 -0.318 RESID 127 (I): CA 59.891 59.891 59.287 0.604 RESID 127 (I): CB 39.772 39.772 39.404 0.368 RESID 128 (S): N 122.400 122.400 122.790 -0.390 RESID 128 (S): HA 5.580 5.580 4.784 0.796 RESID 128 (S): C 172.763 172.763 174.213 -1.450 RESID 128 (S): CA 56.187 56.187 57.129 -0.942 RESID 128 (S): CB 66.656 66.656 64.735 1.921 RESID 129 (S): N 113.947 113.947 114.761 -0.814 RESID 129 (S): HA 5.704 5.704 5.350 0.354 RESID 129 (S): C 172.571 172.571 173.600 -1.029 RESID 129 (S): CA 55.889 55.889 57.913 -2.023 RESID 129 (S): CB 66.425 66.425 66.604 -0.179 RESID 130 (K): N 117.050 117.050 125.124 -8.074 RESID 130 (K): HA 3.882 3.882 5.030 -1.148 RESID 130 (K): C 174.646 174.646 176.005 -1.359 RESID 130 (K): CA 55.295 55.295 54.735 0.560 RESID 130 (K): CB 35.341 35.341 35.736 -0.396 RESID 131 (S): N 122.397 122.397 121.753 0.644 RESID 131 (S): HA 4.468 4.468 4.701 -0.233 RESID 131 (S): C 172.284 172.284 173.687 -1.403 RESID 131 (S): CA 59.160 59.160 58.944 0.216 RESID 131 (S): CB 63.528 63.528 61.970 1.558 RESID 132 (V): N 110.802 110.802 123.751 -12.949 RESID 132 (V): HA 4.664 4.664 4.094 0.570 RESID 132 (V): C 174.298 174.298 175.112 -0.814 RESID 132 (V): CA 58.311 58.311 59.913 -1.602 RESID 132 (V): CB 36.268 36.268 35.822 0.446 RESID 133 (D): N 120.638 120.638 127.760 -7.122 RESID 133 (D): HA 4.669 4.669 3.861 0.808 RESID 133 (D): C 175.097 175.097 175.010 0.087 RESID 133 (D): CA 53.626 53.626 52.595 1.031 RESID 133 (D): CB 41.293 41.293 38.572 2.721 RESID 134 (F): N 124.955 124.955 119.513 5.442 RESID 134 (F): HA 5.197 5.197 5.064 0.133 RESID 134 (F): CA 53.945 53.945 54.955 -1.010 RESID 134 (F): CB 41.914 41.914 37.745 4.169 RESID 135 (P): HA 4.156 4.156 4.039 0.117 RESID 135 (P): C 176.345 176.345 176.487 -0.142 RESID 135 (P): CA 64.849 64.849 65.053 -0.204 RESID 135 (P): CB 31.656 31.656 31.318 0.338 RESID 136 (E): N 114.527 114.527 113.156 1.371 RESID 136 (E): HA 3.775 3.775 4.109 -0.334 RESID 136 (E): C 175.166 175.166 177.320 -2.154 RESID 136 (E): CA 57.898 57.898 56.239 1.659 RESID 136 (E): CB 29.097 29.097 28.585 0.512 RESID 137 (Y): N 117.394 117.394 122.914 -5.520 RESID 137 (Y): HA 4.508 4.508 4.286 0.222 RESID 137 (Y): CA 55.684 55.684 61.514 -5.830 RESID 137 (Y): CB 39.825 39.825 36.549 3.276 RESID 139 (P): HA 4.302 4.302 4.439 -0.137 RESID 139 (P): C 175.921 175.921 175.985 -0.064 RESID 139 (P): CA 63.487 63.487 62.240 1.247 RESID 139 (P): CB 31.420 31.420 33.021 -1.601 RESID 140 (S): N 120.624 120.624 113.646 6.978 RESID 140 (S): HA 4.801 4.801 4.747 0.054 RESID 140 (S): C 174.609 174.609 174.409 0.200 RESID 140 (S): CA 56.170 56.170 57.902 -1.732 RESID 140 (S): CB 66.261 66.261 65.022 1.239 RESID 141 (S): N 114.421 114.421 115.703 -1.282 RESID 141 (S): HA 3.930 3.930 4.561 -0.631 RESID 141 (S): C 175.136 175.136 175.321 -0.185 RESID 141 (S): CA 59.248 59.248 59.596 -0.348 RESID 141 (S): CB 62.890 62.890 63.463 -0.573 RESID 142 (N): N 117.111 117.111 117.591 -0.480 RESID 142 (N): HA 4.138 4.138 4.452 -0.314 RESID 142 (N): C 173.560 173.560 173.922 -0.362 RESID 142 (N): CA 54.284 54.284 54.242 0.042 RESID 142 (N): CB 38.419 38.419 38.397 0.022 RESID 143 (Y): N 113.817 113.817 116.234 -2.417 RESID 143 (Y): HA 4.667 4.667 4.682 -0.015 RESID 143 (Y): C 175.094 175.094 174.445 0.649 RESID 143 (Y): CA 54.238 54.238 56.019 -1.781 RESID 143 (Y): CB 41.456 41.456 38.988 2.468 RESID 144 (I): N 123.405 123.405 124.203 -0.798 RESID 144 (I): HA 3.986 3.986 4.626 -0.640 RESID 144 (I): C 174.733 174.733 175.430 -0.697 RESID 144 (I): CA 60.407 60.407 58.957 1.450 RESID 144 (I): CB 38.228 38.228 40.407 -2.179 RESID 145 (R): N 129.790 129.790 130.813 -1.023 RESID 145 (R): HA 4.949 4.949 4.776 0.173 RESID 145 (R): C 176.201 176.201 177.002 -0.801 RESID 145 (R): CA 52.885 52.885 55.649 -2.764 RESID 145 (R): CB 26.459 26.459 28.570 -2.111 RESID 146 (G): N 117.026 117.026 112.496 4.530 RESID 146 (G): C 171.220 171.220 173.801 -2.581 RESID 146 (G): CA 43.501 43.501 45.279 -1.778 RESID 147 (Y): N 119.717 119.717 127.182 -7.465 RESID 147 (Y): HA 4.265 4.265 4.450 -0.185 RESID 147 (Y): C 172.951 172.951 174.854 -1.903 RESID 147 (Y): CA 58.658 58.658 56.098 2.560 RESID 147 (Y): CB 42.261 42.261 38.033 4.228 RESID 148 (N): N 126.464 126.464 126.887 -0.423 RESID 148 (N): HA 5.002 5.002 4.612 0.390 RESID 148 (N): C 175.217 175.217 174.685 0.532 RESID 148 (N): CA 52.824 52.824 52.801 0.023 RESID 148 (N): CB 37.764 37.764 37.530 0.234 RESID 149 (H): N 125.914 125.914 125.488 0.426 RESID 149 (H): HA 4.493 4.493 4.614 -0.121 RESID 149 (H): CA 57.073 57.073 57.162 -0.089 RESID 149 (H): CB 28.008 28.008 30.005 -1.997 RESID 150 (P): HA 4.006 4.006 4.178 -0.172 RESID 150 (P): C 174.161 174.161 176.089 -1.928 RESID 150 (P): CA 65.224 65.224 64.163 1.061 RESID 150 (P): CB 29.640 29.640 29.754 -0.114 RESID 151 (C): N 118.319 118.319 117.052 1.267 RESID 151 (C): HA 4.915 4.915 5.324 -0.409 RESID 151 (C): C 172.580 172.580 174.514 -1.934 RESID 151 (C): CA 55.904 55.904 56.326 -0.422 RESID 151 (C): CB 30.326 30.326 30.529 -0.202 RESID 152 (G): N 104.204 104.204 106.989 -2.785 RESID 152 (G): C 171.543 171.543 172.050 -0.507 RESID 152 (G): CA 45.960 45.960 45.987 -0.027 RESID 153 (F): N 117.126 117.126 120.802 -3.676 RESID 153 (F): HA 5.329 5.329 4.977 0.352 RESID 153 (F): C 174.018 174.018 173.501 0.517 RESID 153 (F): CA 55.592 55.592 57.997 -2.405 RESID 153 (F): CB 42.285 42.285 41.811 0.474 RESID 154 (V): N 123.983 123.983 123.036 0.947 RESID 154 (V): HA 4.663 4.663 4.700 -0.037 RESID 154 (V): C 175.657 175.657 173.779 1.878 RESID 154 (V): CA 61.516 61.516 59.911 1.605 RESID 154 (V): CB 32.126 32.126 33.403 -1.277 RESID 155 (C): N 125.801 125.801 127.745 -1.944 RESID 155 (C): HA 5.249 5.249 5.184 0.065 RESID 155 (C): C 173.181 173.181 174.223 -1.042 RESID 155 (C): CA 56.088 56.088 57.913 -1.825 RESID 155 (C): CB 29.671 29.671 28.824 0.847 RESID 156 (S): N 118.541 118.541 120.430 -1.889 RESID 156 (S): HA 5.217 5.217 5.210 0.007 RESID 156 (S): CA 56.150 56.150 54.721 1.429 RESID 156 (S): CB 63.146 63.146 64.552 -1.406 RESID 157 (P): HA 4.787 4.787 4.441 0.346 RESID 157 (P): C 177.207 177.207 176.313 0.894 RESID 157 (P): CA 62.404 62.404 63.626 -1.222 RESID 157 (P): CB 31.574 31.574 31.828 -0.254 RESID 158 (M): N 124.337 124.337 123.646 0.691 RESID 158 (M): HA 4.137 4.137 4.503 -0.366 RESID 158 (M): C 177.137 177.137 178.150 -1.013 RESID 158 (M): CA 55.442 55.442 53.954 1.488 RESID 158 (M): CB 31.358 31.358 32.858 -1.500 RESID 159 (E): N 127.758 127.758 120.457 7.301 RESID 159 (E): HA 3.770 3.770 4.208 -0.438 RESID 159 (E): C 178.075 178.075 176.881 1.194 RESID 159 (E): CA 59.796 59.796 58.420 1.376 RESID 159 (E): CB 28.778 28.778 29.529 -0.751 RESID 160 (E): N 114.635 114.635 118.194 -3.559 RESID 160 (E): HA 4.011 4.011 4.619 -0.608 RESID 160 (E): C 176.361 176.361 176.724 -0.363 RESID 160 (E): CA 57.112 57.112 54.895 2.217 RESID 160 (E): CB 28.931 28.931 28.349 0.582 RESID 161 (N): N 112.561 112.561 121.267 -8.706 RESID 161 (N): HA 4.666 4.666 4.554 0.112 RESID 161 (N): CA 50.668 50.668 57.570 -6.902 RESID 161 (N): CB 37.895 37.895 36.925 0.970 RESID 162 (P): HA 3.656 3.656 4.370 -0.714 RESID 162 (P): C 175.517 175.517 177.569 -2.052 RESID 162 (P): CA 63.654 63.654 64.913 -1.260 RESID 162 (P): CB 31.431 31.431 31.324 0.107 RESID 163 (A): N 119.302 119.302 120.538 -1.236 RESID 163 (A): HA 4.138 4.138 4.254 -0.116 RESID 163 (A): C 175.884 175.884 175.496 0.388 RESID 163 (A): CA 52.124 52.124 52.441 -0.317 RESID 163 (A): CB 18.183 18.183 21.050 -2.867 RESID 164 (Y): N 117.746 117.746 117.168 0.578 RESID 164 (Y): HA 4.903 4.903 4.962 -0.059 RESID 164 (Y): C 175.333 175.333 173.831 1.502 RESID 164 (Y): CA 53.047 53.047 56.834 -3.787 RESID 164 (Y): CB 40.030 40.030 41.616 -1.586 RESID 165 (S): N 113.196 113.196 116.785 -3.589 RESID 165 (S): HA 5.198 5.198 4.956 0.242 RESID 165 (S): C 173.920 173.920 173.375 0.545 RESID 165 (S): CA 58.270 58.270 56.823 1.447 RESID 165 (S): CB 66.644 66.644 66.229 0.415 RESID 166 (K): N 124.211 124.211 124.136 0.075 RESID 166 (K): HA 4.467 4.467 4.531 -0.064 RESID 166 (K): C 174.470 174.470 175.053 -0.583 RESID 166 (K): CA 55.851 55.851 54.616 1.235 RESID 166 (K): CB 32.848 32.848 32.445 0.403 RESID 167 (L): N 129.203 129.203 130.761 -1.558 RESID 167 (L): HA 5.217 5.217 4.532 0.685 RESID 167 (L): C 174.058 174.058 174.108 -0.050 RESID 167 (L): CA 52.767 52.767 53.874 -1.107 RESID 167 (L): CB 43.964 43.964 42.351 1.613 RESID 168 (V): N 125.520 125.520 127.294 -1.774 RESID 168 (V): HA 4.808 4.808 5.164 -0.356 RESID 168 (V): C 173.878 173.878 172.816 1.062 RESID 168 (V): CA 60.375 60.375 59.632 0.743 RESID 168 (V): CB 33.519 33.519 35.693 -2.174 RESID 169 (M): N 127.688 127.688 126.660 1.028 RESID 169 (M): HA 5.230 5.230 4.863 0.367 RESID 169 (M): C 173.811 173.811 173.708 0.103 RESID 169 (M): CA 52.459 52.459 53.639 -1.180 RESID 169 (M): CB 36.031 36.031 36.895 -0.865 RESID 170 (F): N 122.586 122.586 120.240 2.346 RESID 170 (F): HA 5.822 5.822 5.636 0.186 RESID 170 (F): C 175.993 175.993 174.559 1.434 RESID 170 (F): CA 56.405 56.405 56.367 0.038 RESID 170 (F): CB 41.772 41.772 43.007 -1.235 RESID 171 (V): N 123.507 123.507 120.746 2.761 RESID 171 (V): HA 4.147 4.147 4.549 -0.402 RESID 171 (V): C 173.402 173.402 173.744 -0.342 RESID 171 (V): CA 61.800 61.800 61.094 0.706 RESID 171 (V): CB 35.886 35.886 35.388 0.498 RESID 172 (Q): N 134.714 134.714 129.012 5.702 RESID 172 (Q): HA 3.104 3.104 4.754 -1.650 RESID 172 (Q): C 173.141 173.141 174.863 -1.722 RESID 172 (Q): CA 54.422 54.422 53.848 0.574 RESID 172 (Q): CB 30.103 30.103 29.373 0.730 RESID 173 (T): N 120.184 120.184 116.773 3.411 RESID 173 (T): HA 3.609 3.609 4.506 -0.897 RESID 173 (T): C 171.989 171.989 175.302 -3.313 RESID 173 (T): CA 62.952 62.952 62.510 0.442 RESID 173 (T): CB 71.553 71.553 69.820 1.733 RESID 174 (E): N 128.268 128.268 129.429 -1.161 RESID 174 (E): HA 4.514 4.514 4.194 0.320 RESID 174 (E): C 175.466 175.466 176.760 -1.294 RESID 174 (E): CA 54.671 54.671 56.771 -2.100 RESID 174 (E): CB 30.415 30.415 30.314 0.101 RESID 175 (M): N 124.587 124.587 118.177 6.410 RESID 175 (M): HA 5.188 5.188 4.176 1.012 RESID 175 (M): C 176.764 176.764 176.118 0.646 RESID 175 (M): CA 56.076 56.076 55.996 0.080 RESID 175 (M): CB 31.805 31.805 30.732 1.073 RESID 176 (R): N 110.921 110.921 118.996 -8.075 RESID 176 (R): HA 3.997 3.997 4.069 -0.072 RESID 176 (R): C 176.168 176.168 178.000 -1.832 RESID 176 (R): CA 57.217 57.217 57.968 -0.751 RESID 176 (R): CB 27.100 27.100 30.311 -3.211 RESID 177 (G): N 108.697 108.697 107.615 1.082 RESID 177 (G): CA 45.863 45.863 44.396 1.467 RESID 178 (K): HA 4.269 4.269 4.472 -0.203 RESID 178 (K): C 175.891 175.891 175.693 0.198 RESID 178 (K): CA 55.359 55.359 56.261 -0.902 RESID 178 (K): CB 31.405 31.405 33.426 -2.021 RESID 179 (L): N 122.466 122.466 122.757 -0.291 RESID 179 (L): HA 3.824 3.824 4.701 -0.877 RESID 179 (L): C 176.402 176.402 176.742 -0.340 RESID 179 (L): CA 54.452 54.452 52.957 1.495 RESID 179 (L): CB 42.189 42.189 42.095 0.094 RESID 180 (S): N 121.212 121.212 114.141 7.071 RESID 180 (S): HA 4.867 4.867 4.939 -0.072 RESID 180 (S): CA 55.597 55.597 54.567 1.030 RESID 180 (S): CB 63.301 63.301 64.374 -1.073 RESID 182 (S): HA 4.118 4.118 4.507 -0.389 RESID 182 (S): C 176.696 176.696 175.820 0.876 RESID 182 (S): CA 60.481 60.481 60.803 -0.322 RESID 182 (S): CB 62.955 62.955 62.866 0.089 RESID 183 (I): N 122.305 122.305 119.413 2.892 RESID 183 (I): HA 3.900 3.900 4.102 -0.202 RESID 183 (I): C 179.089 179.089 177.533 1.556 RESID 183 (I): CA 63.013 63.013 61.036 1.977 RESID 183 (I): CB 36.898 36.898 37.921 -1.023 RESID 184 (I): N 122.697 122.697 121.678 1.019 RESID 184 (I): HA 3.627 3.627 3.713 -0.086 RESID 184 (I): C 177.709 177.709 177.576 0.133 RESID 184 (I): CA 64.723 64.723 66.194 -1.471 RESID 184 (I): CB 37.561 37.561 38.144 -0.583 RESID 185 (E): N 118.506 118.506 119.213 -0.707 RESID 185 (E): HA 3.890 3.890 4.078 -0.188 RESID 185 (E): C 178.186 178.186 177.385 0.801 RESID 185 (E): CA 58.762 58.762 59.161 -0.399 RESID 185 (E): CB 29.171 29.171 29.333 -0.162 RESID 186 (K): N 114.808 114.808 117.169 -2.361 RESID 186 (K): HA 4.187 4.187 4.280 -0.093 RESID 186 (K): C 178.163 178.163 178.693 -0.530 RESID 186 (K): CA 57.803 57.803 58.719 -0.916 RESID 186 (K): CB 32.701 32.701 32.644 0.057 RESID 187 (T): N 111.954 111.954 116.532 -4.578 RESID 187 (T): HA 4.270 4.270 4.116 0.154 RESID 187 (T): C 175.235 175.235 176.220 -0.985 RESID 187 (T): CA 63.578 63.578 65.356 -1.778 RESID 187 (T): CB 70.026 70.026 68.651 1.375 RESID 188 (M): N 120.527 120.527 119.413 1.114 RESID 188 (M): HA 4.202 4.202 4.508 -0.306 RESID 188 (M): CA 58.468 58.468 58.518 -0.050 RESID 188 (M): CB 28.241 28.241 28.626 -0.385 RESID 189 (P): HA 4.652 4.652 4.261 0.391 RESID 189 (P): C 177.602 177.602 178.689 -1.087 RESID 189 (P): CA 66.804 66.804 65.397 1.407 RESID 189 (P): CB 30.449 30.449 30.847 -0.398 RESID 190 (S): N 110.900 110.900 114.324 -3.424 RESID 190 (S): HA 3.977 3.977 4.255 -0.278 RESID 190 (S): C 175.984 175.984 176.051 -0.067 RESID 190 (S): CA 61.750 61.750 61.967 -0.217 RESID 190 (S): CB 62.325 62.325 63.267 -0.943 RESID 191 (N): N 121.031 121.031 121.453 -0.422 RESID 191 (N): HA 4.272 4.272 4.570 -0.298 RESID 191 (N): C 178.275 178.275 177.469 0.806 RESID 191 (N): CA 55.483 55.483 56.360 -0.877 RESID 191 (N): CB 36.791 36.791 38.687 -1.896 RESID 192 (L): N 121.382 121.382 117.790 3.592 RESID 192 (L): HA 4.143 4.143 4.214 -0.071 RESID 192 (L): C 178.225 178.225 179.265 -1.040 RESID 192 (L): CA 57.525 57.525 57.906 -0.381 RESID 192 (L): CB 39.718 39.718 42.004 -2.286 RESID 193 (V): N 118.953 118.953 115.702 3.251 RESID 193 (V): HA 3.461 3.461 3.785 -0.324 RESID 193 (V): C 177.582 177.582 177.668 -0.086 RESID 193 (V): CA 66.785 66.785 65.125 1.660 RESID 193 (V): CB 31.452 31.452 31.273 0.179 RESID 194 (N): N 115.355 115.355 121.283 -5.928 RESID 194 (N): HA 4.319 4.319 4.481 -0.162 RESID 194 (N): C 176.538 176.538 177.709 -1.171 RESID 194 (N): CA 55.552 55.552 56.549 -0.997 RESID 194 (N): CB 37.290 37.290 38.469 -1.179 RESID 195 (F): N 120.561 120.561 118.911 1.650 RESID 195 (F): HA 4.430 4.430 4.572 -0.142 RESID 195 (F): C 176.703 176.703 177.552 -0.849 RESID 195 (F): CA 61.565 61.565 61.745 -0.180 RESID 195 (F): CB 37.876 37.876 39.337 -1.461 RESID 196 (I): N 118.417 118.417 118.858 -0.441 RESID 196 (I): HA 3.456 3.456 3.953 -0.497 RESID 196 (I): C 178.123 178.123 177.305 0.818 RESID 196 (I): CA 62.749 62.749 64.155 -1.406 RESID 196 (I): CB 34.434 34.434 38.260 -3.826 RESID 197 (L): N 118.857 118.857 122.188 -3.331 RESID 197 (L): HA 3.774 3.774 3.884 -0.110 RESID 197 (L): C 179.890 179.890 178.716 1.174 RESID 197 (L): CA 57.945 57.945 58.523 -0.578 RESID 197 (L): CB 39.785 39.785 41.493 -1.708 RESID 198 (N): N 119.506 119.506 117.900 1.606 RESID 198 (N): HA 4.525 4.525 4.520 0.005 RESID 198 (N): C 177.919 177.919 176.901 1.018 RESID 198 (N): CA 55.340 55.340 55.999 -0.659 RESID 198 (N): CB 37.134 37.134 37.633 -0.499 RESID 199 (A): N 126.144 126.144 123.547 2.597 RESID 199 (A): HA 2.786 2.786 3.819 -1.033 RESID 199 (A): C 178.158 178.158 179.100 -0.942 RESID 199 (A): CA 54.439 54.439 54.332 0.107 RESID 199 (A): CB 15.862 15.862 18.858 -2.996 RESID 200 (K): N 116.813 116.813 118.887 -2.074 RESID 200 (K): HA 3.363 3.363 3.854 -0.491 RESID 200 (K): C 178.280 178.280 178.836 -0.556 RESID 200 (K): CA 59.678 59.678 58.779 0.899 RESID 200 (K): CB 31.679 31.679 31.797 -0.118 RESID 201 (D): N 117.272 117.272 118.526 -1.254 RESID 201 (D): HA 4.304 4.304 4.432 -0.128 RESID 201 (D): C 179.052 179.052 178.535 0.517 RESID 201 (D): CA 56.524 56.524 57.301 -0.777 RESID 201 (D): CB 40.353 40.353 40.779 -0.426 RESID 202 (G): N 109.550 109.550 107.081 2.469 RESID 202 (G): C 176.028 176.028 175.707 0.321 RESID 202 (G): CA 46.636 46.636 46.302 0.334 RESID 203 (I): N 121.798 121.798 121.112 0.686 RESID 203 (I): HA 2.838 2.838 3.695 -0.857 RESID 203 (I): C 176.415 176.415 176.988 -0.573 RESID 203 (I): CA 62.922 62.922 62.218 0.704 RESID 203 (I): CB 36.512 36.512 38.037 -1.525 RESID 204 (K): N 121.333 121.333 120.230 1.103 RESID 204 (K): HA 3.814 3.814 4.006 -0.192 RESID 204 (K): C 177.319 177.319 178.605 -1.286 RESID 204 (K): CA 57.584 57.584 59.169 -1.585 RESID 204 (K): CB 31.693 31.693 32.195 -0.502 RESID 205 (A): N 119.976 119.976 122.801 -2.825 RESID 205 (A): HA 4.141 4.141 3.951 0.190 RESID 205 (A): C 177.475 177.475 178.598 -1.123 RESID 205 (A): CA 52.217 52.217 55.394 -3.177 RESID 205 (A): CB 18.558 18.558 18.134 0.425 RESID 206 (H): N 118.355 118.355 116.914 1.441 RESID 206 (H): HA 4.370 4.370 4.327 0.043 RESID 206 (H): C 174.923 174.923 176.436 -1.513 RESID 206 (H): CA 56.585 56.585 58.856 -2.271 RESID 206 (H): CB 30.425 30.425 29.917 0.508 RESID 207 (R): N 123.431 123.431 117.243 6.188 RESID 207 (R): HA 4.171 4.171 4.159 0.012 RESID 207 (R): C 175.670 175.670 177.046 -1.376 RESID 207 (R): CA 55.322 55.322 56.815 -1.492 RESID 207 (R): CB 30.351 30.351 31.860 -1.509 RESID 208 (T): N 117.776 117.776 119.579 -1.803 RESID 208 (T): HA 4.409 4.409 4.599 -0.190 RESID 208 (T): CA 59.768 59.768 59.759 0.009 RESID 208 (T): CB 69.162 69.162 69.276 -0.114 RESID 209 (P): C 176.817 176.817 176.046 0.771 RESID 209 (P): CA 63.045 63.045 63.162 -0.117 RESID 209 (P): CB 31.640 31.640 29.983 1.657 RESID 210 (S): N 116.105 116.105 114.870 1.235 RESID 210 (S): HA 4.267 4.267 4.503 -0.236 RESID 210 (S): C 174.635 174.635 176.078 -1.443 RESID 210 (S): CA 58.149 58.149 59.553 -1.404 RESID 210 (S): CB 63.472 63.472 64.007 -0.535 RESID 211 (R): N 122.951 122.951 121.161 1.790 RESID 211 (R): HA 4.482 4.482 4.331 0.151 RESID 211 (R): C 176.038 176.038 177.793 -1.755 RESID 211 (R): CA 55.650 55.650 57.579 -1.929 RESID 211 (R): CB 30.351 30.351 29.384 0.967 RESID 212 (R): N 121.966 121.966 121.124 0.842 RESID 212 (R): HA 4.139 4.139 4.331 -0.192 RESID 212 (R): C 176.569 176.569 176.779 -0.210 RESID 212 (R): CA 56.022 56.022 57.873 -1.851 RESID 212 (R): CB 30.309 30.309 30.157 0.152 RESID 213 (G): N 109.756 109.756 108.873 0.883 RESID 213 (G): C 173.529 173.529 173.418 0.111 RESID 213 (G): CA 44.745 44.745 44.096 0.649 RESID 214 (F): N 119.740 119.740 119.043 0.697 RESID 214 (F): HA 4.433 4.433 4.493 -0.060 RESID 214 (F): CA 57.261 57.261 57.289 -0.028 RESID 214 (F): CB 39.163 39.163 39.575 -0.412 RESID 216 (H): C 173.710 173.710 175.783 -2.073 RESID 216 (H): CA 55.699 55.699 55.016 0.684 RESID 216 (H): CB 30.267 30.267 31.510 -1.243 RESID 217 (N): N 125.295 125.295 118.845 6.450 RESID 217 (N): HA 4.392 4.392 4.754 -0.362 RESID 217 (N): C 176.190 176.190 176.007 0.183 RESID 217 (N): CA 54.567 54.567 54.138 0.429 RESID 217 (N): CB 40.400 40.400 38.843 1.557 RESID 218 (S): N 115.420 115.420 118.846 -3.426 RESID 218 (S): HA 4.155 4.155 4.345 -0.190 RESID 218 (S): CA 58.189 58.189 60.281 -2.092 RESID 218 (S): CB 63.538 63.538 63.628 -0.090 N HA C CA CB H RESID 3 (F): 1.488 0.014 0.156 -0.613 0.112 ----- RESID 4 (K): 0.980 -0.212 1.541 1.761 -1.169 ----- RESID 5 (A): 1.869 -0.356 1.811 -0.028 -1.591 ----- RESID 6 (I): -0.574 -0.237 1.423 0.301 -0.029 ----- RESID 7 (A): 2.642 -0.292 -0.061 -0.709 -2.406 ----- RESID 8 (Q): -0.709 0.290 0.201 -0.130 -0.674 ----- RESID 9 (Q): 2.926 -0.217 1.172 0.636 -0.931 ----- RESID 10 (T): 1.624 -0.650 -0.314 1.362 -1.498 ----- RESID 11 (A): 0.112 0.020 1.094 -0.458 -0.614 ----- RESID 12 (Q): 1.373 -0.140 1.053 0.434 -0.790 ----- RESID 13 (E): 1.884 -0.185 0.313 0.434 -1.325 ----- RESID 14 (V): 0.042 -0.398 -0.617 1.116 -1.207 ----- RESID 15 (L): 0.185 -0.361 1.207 0.625 -0.858 ----- RESID 16 (G): 0.583 ----- 1.993 0.110 ----- ----- RESID 17 (Y): 4.894 0.111 1.709 -0.841 -3.048 ----- RESID 18 (N): -0.853 -0.523 -0.561 0.940 1.143 ----- RESID 19 (R): -1.055 -0.237 -0.198 -0.619 -1.000 ----- RESID 20 (D): 0.582 -0.039 2.105 -0.701 -1.470 ----- RESID 21 (T): 2.917 0.322 2.089 -0.327 -2.126 ----- RESID 22 (S): 1.044 0.780 -1.536 -1.550 1.651 ----- RESID 23 (G): -3.531 ----- 0.870 1.178 ----- ----- RESID 24 (W): 0.373 -0.826 1.475 3.296 -0.323 ----- RESID 25 (K): 5.276 0.038 1.609 -1.881 -0.935 ----- RESID 26 (V): 1.673 -0.441 1.051 1.735 -0.413 ----- RESID 27 (V): -1.180 0.276 1.035 -0.244 -0.050 ----- RESID 28 (K): 0.225 -0.182 -0.795 0.646 1.811 ----- RESID 29 (T): 3.069 0.339 1.219 -0.769 0.218 ----- RESID 30 (S): 0.206 -0.153 -0.834 -1.502 0.337 ----- RESID 31 (K): 4.763 0.025 ----- -0.005 -3.642 ----- RESID 32 (K): ----- -0.652 1.015 0.478 -5.493 ----- RESID 33 (I): 7.791 -0.131 1.571 1.219 -2.405 ----- RESID 34 (T): 1.757 0.357 -0.013 -0.087 0.902 ----- RESID 35 (V): -1.792 0.303 -0.021 -0.534 1.437 ----- RESID 36 (S): -0.382 1.109 -1.360 1.102 2.916 ----- RESID 37 (S): -5.359 0.788 -0.603 0.276 2.906 ----- RESID 38 (K): -8.695 -0.297 -0.966 -0.308 -0.155 ----- RESID 39 (A): 1.873 -0.418 2.467 1.182 -4.029 ----- RESID 40 (S): -1.122 -0.510 -0.055 0.216 -1.618 ----- RESID 41 (R): 0.275 0.243 -0.724 -3.659 -0.571 ----- RESID 42 (K): 1.058 -0.181 -1.771 -0.902 -0.034 ----- RESID 43 (F): -1.597 0.314 -3.702 -4.451 1.696 ----- RESID 44 (H): 2.955 -0.175 -2.015 -2.415 -3.905 ----- RESID 45 (G): 4.663 ----- -0.854 -1.330 ----- ----- RESID 46 (N): -1.033 0.034 -1.117 0.968 -0.781 ----- RESID 47 (L): -0.370 -0.032 -0.364 -0.401 -1.233 ----- RESID 48 (Y): -0.613 0.154 0.124 0.809 0.827 ----- RESID 49 (R): -2.808 -0.389 0.687 -0.652 -0.772 ----- RESID 50 (V): 3.956 0.214 -0.633 -0.262 -1.475 ----- RESID 51 (E): -2.552 0.360 0.411 -1.290 1.018 ----- RESID 52 (G): -4.139 ----- -2.147 -0.073 ----- ----- RESID 53 (I): -5.619 0.199 0.792 -3.076 -0.225 ----- RESID 54 (I): -1.180 0.005 ----- -3.065 0.229 ----- RESID 55 (P): ----- ----- -2.092 -0.813 -3.379 ----- RESID 56 (E): 2.521 0.047 -0.656 -0.342 1.100 ----- RESID 57 (S): 2.657 -0.959 ----- 0.397 0.368 ----- RESID 58 (P): ----- ----- 1.962 0.319 -1.121 ----- RESID 59 (A): -0.688 0.377 0.023 0.180 -0.081 ----- RESID 60 (K): 0.352 -0.163 0.296 0.586 0.147 ----- RESID 61 (L): -0.315 0.035 -1.415 -1.810 -0.648 ----- RESID 62 (S): 0.465 -0.387 -0.948 0.597 0.761 ----- RESID 63 (D): -0.322 -0.144 -1.259 1.425 0.209 ----- RESID 64 (F): -0.161 -0.724 -0.564 0.410 0.580 ----- RESID 65 (L): -0.563 -0.307 -0.276 1.585 2.900 ----- RESID 66 (Y): -0.130 0.345 -0.606 -2.103 2.324 ----- RESID 67 (Q): 3.539 -0.184 2.309 -0.721 -1.550 ----- RESID 68 (T): -1.243 -0.090 4.367 -0.013 0.511 ----- RESID 69 (G): 1.202 ----- 1.142 2.350 ----- ----- RESID 70 (D): -0.654 0.252 -0.516 -0.795 0.065 ----- RESID 71 (R): 3.151 2.322 0.074 -0.909 0.785 ----- RESID 72 (I): -4.060 -0.295 0.439 0.136 0.164 ----- RESID 73 (T): -0.562 -0.310 -0.673 -0.580 -1.461 ----- RESID 74 (W): -2.625 -0.227 0.185 -0.989 0.563 ----- RESID 75 (D): 1.162 -0.667 -0.973 -1.677 -5.770 ----- RESID 76 (K): 0.928 -0.301 0.458 -1.400 -2.432 ----- RESID 77 (S): 0.079 -0.262 0.575 0.980 -0.016 ----- RESID 78 (L): -0.753 0.149 -0.375 -0.815 0.103 ----- RESID 79 (Q): -0.069 -0.030 0.722 0.440 -1.427 ----- RESID 80 (V): -0.095 -0.263 -0.875 0.086 2.867 ----- RESID 81 (Y): 3.923 0.040 -2.424 2.971 -0.949 ----- RESID 82 (N): 0.991 0.191 -0.074 -2.688 -0.781 ----- RESID 83 (M): 0.272 0.306 -1.308 0.038 -0.488 ----- RESID 84 (V): -3.024 0.114 -0.780 -1.741 -0.599 ----- RESID 85 (H): -1.624 -0.290 -0.835 1.534 0.403 ----- RESID 86 (R): 3.239 0.014 -2.110 -0.026 -0.613 ----- RESID 87 (I): 4.810 0.063 -0.732 1.256 0.654 ----- RESID 88 (D): -2.490 -0.083 ----- 0.423 -2.793 ----- RESID 89 (S): ----- -0.260 0.947 0.900 -0.044 ----- RESID 90 (D): 3.109 0.104 0.753 0.865 0.152 ----- RESID 91 (T): -1.557 0.657 2.044 -0.221 -1.980 ----- RESID 92 (F): -0.355 -0.166 -3.244 0.096 -2.701 ----- RESID 93 (I): 0.964 -0.048 0.212 -1.946 -4.005 ----- RESID 94 (C): 3.222 0.053 -1.458 -1.102 0.629 ----- RESID 95 (H): -1.410 0.359 -0.958 -2.699 5.215 ----- RESID 96 (T): -0.701 0.018 0.150 -1.075 1.364 ----- RESID 97 (I): -7.136 0.355 1.287 -0.024 3.852 ----- RESID 98 (T): -4.253 -0.106 0.890 1.267 -0.157 ----- RESID 99 (Q): -10.221 -0.359 0.850 0.351 -0.569 ----- RESID 100 (S): -4.242 -0.350 0.685 0.534 1.203 ----- RESID 101 (F): 1.570 -0.240 0.542 0.642 -0.136 ----- RESID 102 (A): -6.427 -0.328 1.203 1.424 0.750 ----- RESID 103 (V): 0.987 -0.017 -0.295 -1.518 -0.695 ----- RESID 104 (G): 4.695 ----- -0.650 -0.504 ----- ----- RESID 105 (S): -1.386 -0.314 -0.703 -0.213 -0.703 ----- RESID 106 (I): 0.788 -0.097 0.556 0.485 -2.088 ----- RESID 107 (S): 0.867 -0.297 ----- 1.843 -0.677 ----- RESID 108 (P): ----- 0.048 -6.137 0.365 -0.579 ----- RESID 109 (R): 5.275 -0.785 1.626 -2.291 0.447 ----- RESID 110 (D): -2.100 0.239 -1.948 -2.353 0.937 ----- RESID 111 (F): -9.663 -0.137 0.175 1.376 2.048 ----- RESID 112 (I): -1.200 0.053 -1.032 -1.801 0.061 ----- RESID 113 (D): -2.810 0.424 -1.939 -1.773 2.713 ----- RESID 114 (L): -4.801 -0.215 -0.725 -1.445 0.963 ----- RESID 115 (V): 3.905 -0.573 0.083 1.802 -2.466 ----- RESID 116 (Y): -3.353 0.740 -0.597 -1.922 2.711 ----- RESID 117 (I): -3.875 0.529 ----- -3.880 2.873 ----- RESID 118 (K): ----- -0.838 -1.016 -0.032 -1.633 ----- RESID 119 (R): -0.307 -0.563 -0.060 0.228 -0.972 ----- RESID 120 (Y): -3.196 0.176 -0.098 -1.349 1.779 ----- RESID 121 (E): -8.132 0.104 -0.493 -0.831 0.962 ----- RESID 122 (G): -2.353 ----- 1.355 0.137 ----- ----- RESID 123 (N): -3.856 -0.507 -1.380 0.546 -4.295 ----- RESID 124 (M): -2.972 0.292 0.054 -1.916 -2.185 ----- RESID 125 (N): -0.881 0.415 0.128 -2.007 3.266 ----- RESID 126 (I): -1.255 0.030 2.000 1.430 -1.278 ----- RESID 127 (I): 6.415 -0.018 -0.318 0.604 0.368 ----- RESID 128 (S): -0.390 0.796 -1.450 -0.942 1.921 ----- RESID 129 (S): -0.814 0.354 -1.029 -2.023 -0.179 ----- RESID 130 (K): -8.074 -1.148 -1.359 0.560 -0.396 ----- RESID 131 (S): 0.644 -0.233 -1.403 0.216 1.558 ----- RESID 132 (V): -12.949 0.570 -0.814 -1.602 0.446 ----- RESID 133 (D): -7.122 0.808 0.087 1.031 2.721 ----- RESID 134 (F): 5.442 0.133 ----- -1.010 4.169 ----- RESID 135 (P): ----- 0.117 -0.142 -0.204 0.338 ----- RESID 136 (E): 1.371 -0.334 -2.154 1.659 0.512 ----- RESID 137 (Y): -5.520 0.222 ----- -5.830 3.276 ----- RESID 139 (P): ----- -0.137 -0.064 1.247 -1.601 ----- RESID 140 (S): 6.978 0.054 0.200 -1.732 1.239 ----- RESID 141 (S): -1.282 -0.631 -0.185 -0.348 -0.573 ----- RESID 142 (N): -0.480 -0.314 -0.362 0.042 0.022 ----- RESID 143 (Y): -2.417 -0.015 0.649 -1.781 2.468 ----- RESID 144 (I): -0.798 -0.640 -0.697 1.450 -2.179 ----- RESID 145 (R): -1.023 0.173 -0.801 -2.764 -2.111 ----- RESID 146 (G): 4.530 ----- -2.581 -1.778 ----- ----- RESID 147 (Y): -7.465 -0.185 -1.903 2.560 4.228 ----- RESID 148 (N): -0.423 0.390 0.532 0.023 0.234 ----- RESID 149 (H): 0.426 -0.121 ----- -0.089 -1.997 ----- RESID 150 (P): ----- -0.172 -1.928 1.061 -0.114 ----- RESID 151 (C): 1.267 -0.409 -1.934 -0.422 -0.202 ----- RESID 152 (G): -2.785 ----- -0.507 -0.027 ----- ----- RESID 153 (F): -3.676 0.352 0.517 -2.405 0.474 ----- RESID 154 (V): 0.947 -0.037 1.878 1.605 -1.277 ----- RESID 155 (C): -1.944 0.065 -1.042 -1.825 0.847 ----- RESID 156 (S): -1.889 0.007 ----- 1.429 -1.406 ----- RESID 157 (P): ----- 0.346 0.894 -1.222 -0.254 ----- RESID 158 (M): 0.691 -0.366 -1.013 1.488 -1.500 ----- RESID 159 (E): 7.301 -0.438 1.194 1.376 -0.751 ----- RESID 160 (E): -3.559 -0.608 -0.363 2.217 0.582 ----- RESID 161 (N): -8.706 0.112 ----- -6.902 0.970 ----- RESID 162 (P): ----- -0.714 -2.052 -1.260 0.107 ----- RESID 163 (A): -1.236 -0.116 0.388 -0.317 -2.867 ----- RESID 164 (Y): 0.578 -0.059 1.502 -3.787 -1.586 ----- RESID 165 (S): -3.589 0.242 0.545 1.447 0.415 ----- RESID 166 (K): 0.075 -0.064 -0.583 1.235 0.403 ----- RESID 167 (L): -1.558 0.685 -0.050 -1.107 1.613 ----- RESID 168 (V): -1.774 -0.356 1.062 0.743 -2.174 ----- RESID 169 (M): 1.028 0.367 0.103 -1.180 -0.865 ----- RESID 170 (F): 2.346 0.186 1.434 0.038 -1.235 ----- RESID 171 (V): 2.761 -0.402 -0.342 0.706 0.498 ----- RESID 172 (Q): 5.702 -1.650 -1.722 0.574 0.730 ----- RESID 173 (T): 3.411 -0.897 -3.313 0.442 1.733 ----- RESID 174 (E): -1.161 0.320 -1.294 -2.100 0.101 ----- RESID 175 (M): 6.410 1.012 0.646 0.080 1.073 ----- RESID 176 (R): -8.075 -0.072 -1.832 -0.751 -3.211 ----- RESID 177 (G): 1.082 ----- ----- 1.467 ----- ----- RESID 178 (K): ----- -0.203 0.198 -0.902 -2.021 ----- RESID 179 (L): -0.291 -0.877 -0.340 1.495 0.094 ----- RESID 180 (S): 7.071 -0.072 ----- 1.030 -1.073 ----- RESID 182 (S): ----- -0.389 0.876 -0.322 0.089 ----- RESID 183 (I): 2.892 -0.202 1.556 1.977 -1.023 ----- RESID 184 (I): 1.019 -0.086 0.133 -1.471 -0.583 ----- RESID 185 (E): -0.707 -0.188 0.801 -0.399 -0.162 ----- RESID 186 (K): -2.361 -0.093 -0.530 -0.916 0.057 ----- RESID 187 (T): -4.578 0.154 -0.985 -1.778 1.375 ----- RESID 188 (M): 1.114 -0.306 ----- -0.050 -0.385 ----- RESID 189 (P): ----- 0.391 -1.087 1.407 -0.398 ----- RESID 190 (S): -3.424 -0.278 -0.067 -0.217 -0.943 ----- RESID 191 (N): -0.422 -0.298 0.806 -0.877 -1.896 ----- RESID 192 (L): 3.592 -0.071 -1.040 -0.381 -2.286 ----- RESID 193 (V): 3.251 -0.324 -0.086 1.660 0.179 ----- RESID 194 (N): -5.928 -0.162 -1.171 -0.997 -1.179 ----- RESID 195 (F): 1.650 -0.142 -0.849 -0.180 -1.461 ----- RESID 196 (I): -0.441 -0.497 0.818 -1.406 -3.826 ----- RESID 197 (L): -3.331 -0.110 1.174 -0.578 -1.708 ----- RESID 198 (N): 1.606 0.005 1.018 -0.659 -0.499 ----- RESID 199 (A): 2.597 -1.033 -0.942 0.107 -2.996 ----- RESID 200 (K): -2.074 -0.491 -0.556 0.899 -0.118 ----- RESID 201 (D): -1.254 -0.128 0.517 -0.777 -0.426 ----- RESID 202 (G): 2.469 ----- 0.321 0.334 ----- ----- RESID 203 (I): 0.686 -0.857 -0.573 0.704 -1.525 ----- RESID 204 (K): 1.103 -0.192 -1.286 -1.585 -0.502 ----- RESID 205 (A): -2.825 0.190 -1.123 -3.177 0.425 ----- RESID 206 (H): 1.441 0.043 -1.513 -2.271 0.508 ----- RESID 207 (R): 6.188 0.012 -1.376 -1.492 -1.509 ----- RESID 208 (T): -1.803 -0.190 ----- 0.009 -0.114 ----- RESID 209 (P): ----- ----- 0.771 -0.117 1.657 ----- RESID 210 (S): 1.235 -0.236 -1.443 -1.404 -0.535 ----- RESID 211 (R): 1.790 0.151 -1.755 -1.929 0.967 ----- RESID 212 (R): 0.842 -0.192 -0.210 -1.851 0.152 ----- RESID 213 (G): 0.883 ----- 0.111 0.649 ----- ----- RESID 214 (F): 0.697 -0.060 ----- -0.028 -0.412 ----- RESID 216 (H): ----- ----- -2.073 0.684 -1.243 ----- RESID 217 (N): 6.450 -0.362 0.183 0.429 1.557 ----- RESID 218 (S): -3.426 -0.190 ----- -2.092 -0.090 ----- DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 198 Average Difference: 0.232 +/- 3.452 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 207 Average Difference: 0.081 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 197 Average Difference: 0.185 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 1.525 ppm Count: 214 Average Difference: 0.324 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 1.728 ppm Count: 202 Average Difference: 0.261 +/- 1.712 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 119.883 2.450 RESID 2 (D): HA 4.146 4.146 4.733 -0.587 RESID 2 (D): C 176.296 176.296 177.290 -0.994 RESID 2 (D): CA 52.151 52.151 55.409 -3.258 RESID 2 (D): CB 39.756 39.756 41.197 -1.441 RESID 3 (F): N 120.769 120.769 120.160 0.609 RESID 3 (F): HA 4.317 4.317 4.413 -0.096 RESID 3 (F): C 177.588 177.588 177.555 0.033 RESID 3 (F): CA 60.179 60.179 60.791 -0.612 RESID 3 (F): CB 38.549 38.549 39.077 -0.528 RESID 4 (K): N 118.096 118.096 118.095 0.001 RESID 4 (K): HA 3.788 3.788 4.209 -0.421 RESID 4 (K): C 178.538 178.538 176.563 1.975 RESID 4 (K): CA 59.115 59.115 57.311 1.804 RESID 4 (K): CB 30.555 30.555 31.724 -1.169 RESID 5 (A): N 121.928 121.928 120.853 1.075 RESID 5 (A): HA 4.018 4.018 4.298 -0.280 RESID 5 (A): C 180.822 180.822 179.054 1.768 RESID 5 (A): CA 54.422 54.422 54.158 0.264 RESID 5 (A): CB 17.757 17.757 19.940 -2.183 RESID 6 (I): N 119.096 119.096 115.605 3.491 RESID 6 (I): HA 3.618 3.618 3.979 -0.361 RESID 6 (I): C 179.333 179.333 177.881 1.452 RESID 6 (I): CA 64.694 64.694 64.039 0.655 RESID 6 (I): CB 37.945 37.945 37.279 0.666 RESID 7 (A): N 125.217 125.217 123.228 1.989 RESID 7 (A): HA 3.703 3.703 4.063 -0.360 RESID 7 (A): C 179.191 179.191 179.450 -0.259 RESID 7 (A): CA 54.860 54.860 55.056 -0.196 RESID 7 (A): CB 15.957 15.957 18.756 -2.799 RESID 8 (Q): N 115.811 115.811 116.665 -0.854 RESID 8 (Q): HA 3.837 3.837 3.380 0.457 RESID 8 (Q): C 178.863 178.863 178.211 0.652 RESID 8 (Q): CA 58.629 58.629 58.783 -0.154 RESID 8 (Q): CB 27.625 27.625 28.289 -0.664 RESID 9 (Q): N 119.722 119.722 117.234 2.488 RESID 9 (Q): HA 3.991 3.991 4.311 -0.320 RESID 9 (Q): C 179.015 179.015 178.202 0.813 RESID 9 (Q): CA 58.499 58.499 57.234 1.265 RESID 9 (Q): CB 27.823 27.823 28.451 -0.628 RESID 10 (T): N 117.989 117.989 117.759 0.230 RESID 10 (T): HA 3.624 3.624 4.207 -0.583 RESID 10 (T): C 175.424 175.424 175.848 -0.424 RESID 10 (T): CA 66.689 66.689 65.934 0.755 RESID 10 (T): CB 67.309 67.309 68.631 -1.322 RESID 11 (A): N 124.197 124.197 124.004 0.193 RESID 11 (A): HA 3.954 3.954 4.117 -0.163 RESID 11 (A): C 180.261 180.261 178.969 1.292 RESID 11 (A): CA 55.441 55.441 55.479 -0.038 RESID 11 (A): CB 17.787 17.787 17.922 -0.135 RESID 12 (Q): N 116.534 116.534 117.755 -1.221 RESID 12 (Q): HA 3.894 3.894 3.965 -0.071 RESID 12 (Q): C 178.687 178.687 177.913 0.774 RESID 12 (Q): CA 58.094 58.094 58.286 -0.192 RESID 12 (Q): CB 27.890 27.890 28.590 -0.700 RESID 13 (E): N 121.695 121.695 119.720 1.975 RESID 13 (E): HA 3.652 3.652 3.762 -0.110 RESID 13 (E): C 178.191 178.191 179.041 -0.850 RESID 13 (E): CA 58.995 58.995 59.114 -0.119 RESID 13 (E): CB 28.219 28.219 29.648 -1.429 RESID 14 (V): N 119.210 119.210 119.533 -0.323 RESID 14 (V): HA 2.817 2.817 3.876 -1.059 RESID 14 (V): C 177.157 177.157 177.957 -0.800 RESID 14 (V): CA 65.978 65.978 66.438 -0.460 RESID 14 (V): CB 30.934 30.934 32.157 -1.224 RESID 15 (L): N 121.125 121.125 119.930 1.195 RESID 15 (L): HA 3.663 3.663 4.130 -0.467 RESID 15 (L): C 179.097 179.097 178.417 0.680 RESID 15 (L): CA 57.935 57.935 57.814 0.121 RESID 15 (L): CB 40.898 40.898 41.787 -0.889 RESID 16 (G): N 104.873 104.873 104.314 0.559 RESID 16 (G): C 177.490 177.490 175.277 2.213 RESID 16 (G): CA 46.669 46.669 46.560 0.109 RESID 17 (Y): N 122.752 122.752 118.820 3.932 RESID 17 (Y): HA 4.587 4.587 4.339 0.248 RESID 17 (Y): C 178.789 178.789 177.020 1.769 RESID 17 (Y): CA 56.815 56.815 58.806 -1.990 RESID 17 (Y): CB 34.182 34.182 37.865 -3.683 RESID 18 (N): N 115.698 115.698 117.266 -1.568 RESID 18 (N): HA 4.481 4.481 4.969 -0.488 RESID 18 (N): C 175.851 175.851 176.323 -0.472 RESID 18 (N): CA 55.948 55.948 55.393 0.555 RESID 18 (N): CB 39.822 39.822 38.635 1.187 RESID 19 (R): N 114.982 114.982 117.113 -2.131 RESID 19 (R): HA 4.146 4.146 4.432 -0.286 RESID 19 (R): C 175.244 175.244 175.492 -0.248 RESID 19 (R): CA 55.981 55.981 56.923 -0.942 RESID 19 (R): CB 30.491 30.491 31.419 -0.928 RESID 20 (D): N 120.303 120.303 119.441 0.862 RESID 20 (D): HA 4.684 4.684 4.720 -0.036 RESID 20 (D): C 176.870 176.870 174.280 2.590 RESID 20 (D): CA 52.969 52.969 52.896 0.073 RESID 20 (D): CB 39.905 39.905 40.612 -0.707 RESID 21 (T): N 116.502 116.502 111.937 4.565 RESID 21 (T): HA 4.667 4.667 4.193 0.474 RESID 21 (T): C 175.068 175.068 173.334 1.734 RESID 21 (T): CA 61.135 61.135 60.252 0.883 RESID 21 (T): CB 68.622 68.622 70.482 -1.860 RESID 22 (S): N 119.005 119.005 119.633 -0.628 RESID 22 (S): HA 4.865 4.865 4.154 0.711 RESID 22 (S): C 173.891 173.891 174.627 -0.736 RESID 22 (S): CA 57.432 57.432 59.020 -1.588 RESID 22 (S): CB 65.304 65.304 63.462 1.842 RESID 23 (G): N 109.247 109.247 110.249 -1.002 RESID 23 (G): C 174.150 174.150 175.188 -1.038 RESID 23 (G): CA 45.737 45.737 45.188 0.549 RESID 24 (W): N 120.504 120.504 117.512 2.992 RESID 24 (W): HA 4.270 4.270 4.675 -0.405 RESID 24 (W): C 176.024 176.024 175.455 0.569 RESID 24 (W): CA 56.522 56.522 55.543 0.979 RESID 24 (W): CB 29.949 29.949 30.440 -0.491 RESID 25 (K): N 124.399 124.399 118.658 5.741 RESID 25 (K): HA 4.502 4.502 4.515 -0.013 RESID 25 (K): C 176.084 176.084 174.462 1.622 RESID 25 (K): CA 54.223 54.223 55.558 -1.335 RESID 25 (K): CB 33.853 33.853 35.471 -1.619 RESID 26 (V): N 126.821 126.821 123.757 3.064 RESID 26 (V): HA 3.973 3.973 4.232 -0.259 RESID 26 (V): C 176.604 176.604 176.091 0.513 RESID 26 (V): CA 64.412 64.412 62.802 1.610 RESID 26 (V): CB 31.115 31.115 31.453 -0.338 RESID 27 (V): N 124.356 124.356 123.318 1.038 RESID 27 (V): HA 4.462 4.462 4.361 0.101 RESID 27 (V): C 175.963 175.963 175.751 0.212 RESID 27 (V): CA 61.863 61.863 62.801 -0.938 RESID 27 (V): CB 33.011 33.011 32.769 0.242 RESID 28 (K): N 120.454 120.454 119.628 0.826 RESID 28 (K): HA 4.407 4.407 4.725 -0.318 RESID 28 (K): C 173.212 173.212 174.099 -0.887 RESID 28 (K): CA 56.598 56.598 55.736 0.862 RESID 28 (K): CB 35.983 35.983 35.570 0.413 RESID 29 (T): N 120.504 120.504 116.718 3.786 RESID 29 (T): HA 5.244 5.244 4.973 0.271 RESID 29 (T): C 174.018 174.018 173.173 0.845 RESID 29 (T): CA 59.868 59.868 60.083 -0.215 RESID 29 (T): CB 70.256 70.256 71.723 -1.467 RESID 30 (S): N 120.172 120.172 117.658 2.514 RESID 30 (S): HA 4.659 4.659 4.860 -0.201 RESID 30 (S): C 173.559 173.559 174.428 -0.869 RESID 30 (S): CA 57.151 57.151 57.092 0.059 RESID 30 (S): CB 64.401 64.401 64.403 -0.002 RESID 31 (K): N 124.389 124.389 119.827 4.562 RESID 31 (K): HA 4.402 4.402 4.473 -0.071 RESID 31 (K): CA 57.077 57.077 56.557 0.520 RESID 31 (K): CB 29.046 29.046 33.347 -4.301 RESID 32 (K): HA 3.746 3.746 4.386 -0.640 RESID 32 (K): C 175.741 175.741 173.983 1.758 RESID 32 (K): CA 57.253 57.253 56.601 0.652 RESID 32 (K): CB 29.089 29.089 33.126 -4.037 RESID 33 (I): N 124.429 124.429 112.618 11.811 RESID 33 (I): HA 4.664 4.664 5.077 -0.413 RESID 33 (I): C 175.558 175.558 173.930 1.628 RESID 33 (I): CA 59.961 59.961 59.301 0.660 RESID 33 (I): CB 38.530 38.530 41.940 -3.410 RESID 34 (T): N 120.542 120.542 117.149 3.393 RESID 34 (T): HA 4.946 4.946 4.528 0.418 RESID 34 (T): C 173.716 173.716 173.528 0.188 RESID 34 (T): CA 61.772 61.772 62.464 -0.692 RESID 34 (T): CB 70.808 70.808 70.154 0.654 RESID 35 (V): N 127.355 127.355 129.046 -1.691 RESID 35 (V): HA 4.914 4.914 4.736 0.178 RESID 35 (V): C 174.900 174.900 174.592 0.308 RESID 35 (V): CA 60.669 60.669 60.712 -0.043 RESID 35 (V): CB 33.014 33.014 32.054 0.960 RESID 36 (S): N 123.669 123.669 123.580 0.089 RESID 36 (S): HA 5.852 5.852 4.838 1.014 RESID 36 (S): C 172.609 172.609 173.273 -0.664 RESID 36 (S): CA 56.620 56.620 56.333 0.287 RESID 36 (S): CB 66.104 66.104 63.474 2.630 RESID 37 (S): N 115.683 115.683 119.668 -3.985 RESID 37 (S): HA 5.822 5.822 5.472 0.350 RESID 37 (S): C 173.183 173.183 173.324 -0.141 RESID 37 (S): CA 56.845 56.845 56.165 0.680 RESID 37 (S): CB 67.888 67.888 65.448 2.440 RESID 38 (K): N 117.976 117.976 124.042 -6.066 RESID 38 (K): HA 4.290 4.290 4.738 -0.448 RESID 38 (K): C 173.875 173.875 174.659 -0.784 RESID 38 (K): CA 54.917 54.917 54.156 0.761 RESID 38 (K): CB 34.697 34.697 35.858 -1.161 RESID 39 (A): N 122.788 122.788 127.027 -4.239 RESID 39 (A): HA 4.139 4.139 4.305 -0.166 RESID 39 (A): C 178.207 178.207 177.690 0.517 RESID 39 (A): CA 52.492 52.492 52.206 0.286 RESID 39 (A): CB 17.512 17.512 18.574 -1.062 RESID 40 (S): N 115.317 115.317 118.765 -3.448 RESID 40 (S): HA 3.991 3.991 4.324 -0.333 RESID 40 (S): C 175.788 175.788 175.606 0.182 RESID 40 (S): CA 57.766 57.766 58.596 -0.830 RESID 40 (S): CB 62.928 62.928 63.848 -0.920 RESID 41 (R): N 124.352 124.352 125.209 -0.857 RESID 41 (R): HA 4.332 4.332 4.349 -0.017 RESID 41 (R): C 176.820 176.820 177.193 -0.373 RESID 41 (R): CA 55.609 55.609 55.308 0.301 RESID 41 (R): CB 29.732 29.732 29.284 0.449 RESID 42 (K): N 117.484 117.484 119.219 -1.735 RESID 42 (K): HA 4.138 4.138 4.126 0.012 RESID 42 (K): C 174.695 174.695 176.858 -2.163 RESID 42 (K): CA 54.752 54.752 58.828 -4.076 RESID 42 (K): CB 32.317 32.317 32.712 -0.396 RESID 43 (F): N 115.567 115.567 115.478 0.089 RESID 43 (F): HA 4.480 4.480 4.424 0.056 RESID 43 (F): C 172.238 172.238 174.051 -1.813 RESID 43 (F): CA 54.147 54.147 58.790 -4.643 RESID 43 (F): CB 38.506 38.506 40.432 -1.927 RESID 44 (H): N 118.366 118.366 123.690 -5.324 RESID 44 (H): HA 4.657 4.657 4.802 -0.145 RESID 44 (H): C 173.209 173.209 173.503 -0.294 RESID 44 (H): CA 54.180 54.180 55.824 -1.644 RESID 44 (H): CB 27.387 27.387 30.368 -2.981 RESID 45 (G): N 113.131 113.131 111.953 1.178 RESID 45 (G): C 170.998 170.998 171.895 -0.897 RESID 45 (G): CA 44.204 44.204 44.717 -0.513 RESID 46 (N): N 117.871 117.871 116.835 1.036 RESID 46 (N): HA 4.936 4.936 4.768 0.168 RESID 46 (N): C 172.941 172.941 173.286 -0.345 RESID 46 (N): CA 52.825 52.825 52.423 0.402 RESID 46 (N): CB 40.700 40.700 40.773 -0.073 RESID 47 (L): N 122.499 122.499 123.533 -1.034 RESID 47 (L): HA 4.798 4.798 4.773 0.025 RESID 47 (L): C 174.649 174.649 175.285 -0.636 RESID 47 (L): CA 53.634 53.634 54.255 -0.621 RESID 47 (L): CB 42.959 42.959 44.656 -1.697 RESID 48 (Y): N 123.099 123.099 123.233 -0.134 RESID 48 (Y): HA 5.307 5.307 4.987 0.320 RESID 48 (Y): C 174.407 174.407 174.240 0.167 RESID 48 (Y): CA 57.407 57.407 57.132 0.275 RESID 48 (Y): CB 42.205 42.205 41.387 0.818 RESID 49 (R): N 121.786 121.786 125.233 -3.447 RESID 49 (R): HA 4.892 4.892 5.140 -0.248 RESID 49 (R): C 174.594 174.594 174.459 0.135 RESID 49 (R): CA 53.395 53.395 53.256 0.139 RESID 49 (R): CB 33.130 33.130 32.336 0.794 RESID 50 (V): N 129.112 129.112 122.109 7.003 RESID 50 (V): HA 5.176 5.176 5.270 -0.094 RESID 50 (V): C 173.153 173.153 174.670 -1.517 RESID 50 (V): CA 59.039 59.039 59.096 -0.057 RESID 50 (V): CB 33.643 33.643 34.104 -0.461 RESID 51 (E): N 125.509 125.509 123.692 1.817 RESID 51 (E): HA 5.616 5.616 5.155 0.461 RESID 51 (E): C 174.947 174.947 175.161 -0.214 RESID 51 (E): CA 53.530 53.530 55.285 -1.755 RESID 51 (E): CB 34.069 34.069 32.998 1.071 RESID 52 (G): N 108.717 108.717 112.667 -3.950 RESID 52 (G): C 170.020 170.020 172.370 -2.350 RESID 52 (G): CA 44.267 44.267 44.365 -0.098 RESID 53 (I): N 119.599 119.599 123.705 -4.106 RESID 53 (I): HA 4.916 4.916 4.680 0.236 RESID 53 (I): C 176.261 176.261 175.080 1.181 RESID 53 (I): CA 58.666 58.666 61.489 -2.823 RESID 53 (I): CB 38.514 38.514 39.133 -0.619 RESID 54 (I): N 126.831 126.831 126.602 0.229 RESID 54 (I): HA 4.562 4.562 4.565 -0.003 RESID 54 (I): CA 54.774 54.774 58.177 -3.403 RESID 54 (I): CB 39.352 39.352 38.841 0.511 RESID 55 (P): C 173.631 173.631 175.515 -1.884 RESID 55 (P): CA 62.024 62.024 62.925 -0.901 RESID 55 (P): CB 26.734 26.734 29.287 -2.553 RESID 56 (E): N 122.765 122.765 117.063 5.702 RESID 56 (E): HA 4.528 4.528 4.575 -0.047 RESID 56 (E): C 174.166 174.166 175.250 -1.084 RESID 56 (E): CA 53.885 53.885 54.307 -0.422 RESID 56 (E): CB 33.707 33.707 30.531 3.176 RESID 57 (S): N 119.748 119.748 114.813 4.935 RESID 57 (S): HA 4.144 4.144 4.897 -0.753 RESID 57 (S): CA 56.583 56.583 55.103 1.480 RESID 57 (S): CB 62.633 62.633 64.182 -1.549 RESID 58 (P): C 179.614 179.614 177.398 2.216 RESID 58 (P): CA 65.360 65.360 65.116 0.244 RESID 58 (P): CB 30.461 30.461 31.782 -1.321 RESID 59 (A): N 120.864 120.864 120.598 0.266 RESID 59 (A): HA 4.519 4.519 4.122 0.397 RESID 59 (A): C 179.421 179.421 179.668 -0.247 RESID 59 (A): CA 54.970 54.970 55.073 -0.103 RESID 59 (A): CB 18.206 18.206 18.458 -0.252 RESID 60 (K): N 119.663 119.663 119.433 0.230 RESID 60 (K): HA 3.876 3.876 4.113 -0.237 RESID 60 (K): C 179.075 179.075 178.836 0.239 RESID 60 (K): CA 58.527 58.527 58.847 -0.320 RESID 60 (K): CB 31.790 31.790 32.205 -0.415 RESID 61 (L): N 120.274 120.274 119.925 0.349 RESID 61 (L): HA 4.395 4.395 4.482 -0.087 RESID 61 (L): C 177.429 177.429 178.496 -1.067 RESID 61 (L): CA 56.969 56.969 58.658 -1.689 RESID 61 (L): CB 41.168 41.168 41.798 -0.630 RESID 62 (S): N 112.635 112.635 112.176 0.459 RESID 62 (S): HA 3.967 3.967 4.087 -0.120 RESID 62 (S): C 175.145 175.145 175.649 -0.504 RESID 62 (S): CA 61.731 61.731 60.584 1.147 RESID 62 (S): CB 63.288 63.288 62.444 0.844 RESID 63 (D): N 121.374 121.374 120.797 0.577 RESID 63 (D): HA 4.393 4.393 4.373 0.020 RESID 63 (D): C 177.564 177.564 177.777 -0.213 RESID 63 (D): CA 57.802 57.802 56.796 1.006 RESID 63 (D): CB 41.339 41.339 41.306 0.033 RESID 64 (F): N 119.423 119.423 116.845 2.578 RESID 64 (F): HA 3.864 3.864 4.338 -0.474 RESID 64 (F): C 176.624 176.624 177.018 -0.394 RESID 64 (F): CA 60.486 60.486 59.512 0.974 RESID 64 (F): CB 39.444 39.444 39.173 0.271 RESID 65 (L): N 115.895 115.895 116.475 -0.580 RESID 65 (L): HA 3.881 3.881 3.578 0.303 RESID 65 (L): C 177.118 177.118 177.421 -0.303 RESID 65 (L): CA 55.675 55.675 54.465 1.210 RESID 65 (L): CB 42.014 42.014 41.068 0.946 RESID 66 (Y): N 120.553 120.553 119.866 0.687 RESID 66 (Y): HA 4.283 4.283 3.775 0.508 RESID 66 (Y): C 176.452 176.452 176.539 -0.087 RESID 66 (Y): CA 59.331 59.331 60.365 -1.034 RESID 66 (Y): CB 40.722 40.722 38.404 2.318 RESID 67 (Q): N 115.881 115.881 111.811 4.070 RESID 67 (Q): HA 3.934 3.934 3.932 0.002 RESID 67 (Q): C 177.130 177.130 174.148 2.982 RESID 67 (Q): CA 55.503 55.503 56.302 -0.799 RESID 67 (Q): CB 27.959 27.959 28.479 -0.520 RESID 68 (T): N 110.296 110.296 111.623 -1.327 RESID 68 (T): HA 4.292 4.292 4.176 0.116 RESID 68 (T): C 177.759 177.759 174.433 3.326 RESID 68 (T): CA 62.585 62.585 62.001 0.584 RESID 68 (T): CB 68.860 68.860 67.865 0.995 RESID 69 (G): N 109.779 109.779 110.345 -0.566 RESID 69 (G): C 174.517 174.517 174.280 0.237 RESID 69 (G): CA 47.352 47.352 46.327 1.025 RESID 70 (D): N 117.895 117.895 116.498 1.397 RESID 70 (D): HA 4.838 4.838 4.301 0.537 RESID 70 (D): C 176.997 176.997 177.101 -0.104 RESID 70 (D): CA 53.570 53.570 54.504 -0.934 RESID 70 (D): CB 41.634 41.634 39.473 2.161 RESID 71 (R): N 122.868 122.868 120.218 2.650 RESID 71 (R): HA 4.875 4.875 2.827 2.048 RESID 71 (R): C 176.407 176.407 176.514 -0.107 RESID 71 (R): CA 57.751 57.751 58.637 -0.886 RESID 71 (R): CB 29.873 29.873 29.018 0.855 RESID 72 (I): N 108.545 108.545 111.936 -3.391 RESID 72 (I): HA 3.631 3.631 4.059 -0.428 RESID 72 (I): C 176.399 176.399 175.439 0.960 RESID 72 (I): CA 61.770 61.770 60.437 1.333 RESID 72 (I): CB 36.540 36.540 36.500 0.040 RESID 73 (T): N 114.002 114.002 114.875 -0.873 RESID 73 (T): HA 3.919 3.919 4.266 -0.347 RESID 73 (T): C 174.606 174.606 175.166 -0.560 RESID 73 (T): CA 64.444 64.444 65.147 -0.703 RESID 73 (T): CB 68.375 68.375 69.681 -1.306 RESID 74 (W): N 114.518 114.518 117.906 -3.388 RESID 74 (W): HA 4.808 4.808 5.144 -0.336 RESID 74 (W): C 175.546 175.546 175.243 0.303 RESID 74 (W): CA 54.686 54.686 56.008 -1.322 RESID 74 (W): CB 30.692 30.692 30.138 0.554 RESID 75 (D): N 123.005 123.005 122.715 0.290 RESID 75 (D): HA 4.153 4.153 4.780 -0.627 RESID 75 (D): C 175.117 175.117 176.186 -1.069 RESID 75 (D): CA 52.234 52.234 54.992 -2.758 RESID 75 (D): CB 37.218 37.218 42.472 -5.254 RESID 76 (K): N 120.168 120.168 119.399 0.769 RESID 76 (K): HA 4.135 4.135 4.531 -0.396 RESID 76 (K): C 176.794 176.794 176.257 0.537 RESID 76 (K): CA 55.499 55.499 56.531 -1.032 RESID 76 (K): CB 31.013 31.013 32.865 -1.852 RESID 77 (S): N 114.046 114.046 114.060 -0.014 RESID 77 (S): HA 4.265 4.265 4.811 -0.546 RESID 77 (S): C 173.582 173.582 173.333 0.249 RESID 77 (S): CA 59.743 59.743 58.371 1.372 RESID 77 (S): CB 63.740 63.740 64.738 -0.998 RESID 78 (L): N 119.968 119.968 121.732 -1.764 RESID 78 (L): HA 4.667 4.667 4.635 0.032 RESID 78 (L): C 175.475 175.475 176.045 -0.570 RESID 78 (L): CA 53.478 53.478 54.651 -1.173 RESID 78 (L): CB 44.631 44.631 43.821 0.810 RESID 79 (Q): N 115.931 115.931 118.673 -2.742 RESID 79 (Q): HA 4.392 4.392 4.592 -0.200 RESID 79 (Q): C 175.220 175.220 175.428 -0.208 RESID 79 (Q): CA 56.317 56.317 55.672 0.645 RESID 79 (Q): CB 31.409 31.409 32.133 -0.724 RESID 80 (V): N 118.138 118.138 118.731 -0.593 RESID 80 (V): HA 3.987 3.987 4.212 -0.225 RESID 80 (V): C 173.205 173.205 173.738 -0.533 RESID 80 (V): CA 61.277 61.277 61.423 -0.146 RESID 80 (V): CB 37.170 37.170 34.205 2.965 RESID 81 (Y): N 128.849 128.849 125.941 2.908 RESID 81 (Y): HA 4.662 4.662 4.667 -0.005 RESID 81 (Y): C 172.310 172.310 174.693 -2.383 RESID 81 (Y): CA 58.316 58.316 55.611 2.704 RESID 81 (Y): CB 38.789 38.789 39.795 -1.006 RESID 82 (N): N 121.701 121.701 120.146 1.555 RESID 82 (N): HA 5.040 5.040 4.929 0.111 RESID 82 (N): C 173.823 173.823 173.883 -0.060 RESID 82 (N): CA 50.592 50.592 53.030 -2.438 RESID 82 (N): CB 41.113 41.113 41.461 -0.348 RESID 83 (M): N 124.666 124.666 126.460 -1.794 RESID 83 (M): HA 4.677 4.677 4.355 0.322 RESID 83 (M): C 175.280 175.280 176.413 -1.133 RESID 83 (M): CA 55.918 55.918 56.420 -0.502 RESID 83 (M): CB 31.103 31.103 31.792 -0.689 RESID 84 (V): N 120.486 120.486 124.673 -4.187 RESID 84 (V): HA 4.378 4.378 4.091 0.287 RESID 84 (V): C 175.646 175.646 176.450 -0.804 RESID 84 (V): CA 61.463 61.463 64.215 -2.752 RESID 84 (V): CB 32.106 32.106 32.243 -0.137 RESID 85 (H): N 119.123 119.123 120.701 -1.578 RESID 85 (H): HA 4.504 4.504 4.764 -0.260 RESID 85 (H): C 172.377 172.377 173.342 -0.965 RESID 85 (H): CA 56.983 56.983 55.211 1.772 RESID 85 (H): CB 32.759 32.759 31.861 0.898 RESID 86 (R): N 130.951 130.951 126.587 4.364 RESID 86 (R): HA 4.284 4.284 4.241 0.043 RESID 86 (R): C 174.136 174.136 175.779 -1.643 RESID 86 (R): CA 55.936 55.936 55.360 0.576 RESID 86 (R): CB 29.547 29.547 31.037 -1.490 RESID 87 (I): N 128.363 128.363 122.537 5.826 RESID 87 (I): HA 3.873 3.873 4.159 -0.286 RESID 87 (I): C 175.677 175.677 176.191 -0.514 RESID 87 (I): CA 63.172 63.172 62.025 1.147 RESID 87 (I): CB 38.594 38.594 38.078 0.517 RESID 88 (D): N 116.735 116.735 119.686 -2.951 RESID 88 (D): HA 4.514 4.514 4.703 -0.189 RESID 88 (D): CA 53.431 53.431 52.999 0.432 RESID 88 (D): CB 39.982 39.982 42.545 -2.563 RESID 89 (S): HA 4.165 4.165 4.326 -0.161 RESID 89 (S): C 174.905 174.905 173.736 1.169 RESID 89 (S): CA 61.560 61.560 60.046 1.514 RESID 89 (S): CB 63.238 63.238 63.450 -0.212 RESID 90 (D): N 121.157 121.157 115.169 5.988 RESID 90 (D): HA 4.893 4.893 4.666 0.227 RESID 90 (D): C 174.653 174.653 173.801 0.852 RESID 90 (D): CA 54.794 54.794 52.748 2.046 RESID 90 (D): CB 43.415 43.415 40.765 2.650 RESID 91 (T): N 114.317 114.317 115.138 -0.821 RESID 91 (T): HA 5.866 5.866 4.556 1.310 RESID 91 (T): C 174.424 174.424 172.531 1.893 RESID 91 (T): CA 61.596 61.596 61.980 -0.384 RESID 91 (T): CB 68.970 68.970 70.411 -1.441 RESID 92 (F): N 124.215 124.215 124.907 -0.692 RESID 92 (F): HA 4.934 4.934 4.856 0.078 RESID 92 (F): C 170.565 170.565 173.907 -3.342 RESID 92 (F): CA 56.119 56.119 55.889 0.230 RESID 92 (F): CB 41.015 41.015 43.631 -2.616 RESID 93 (I): N 118.597 118.597 117.477 1.120 RESID 93 (I): HA 4.807 4.807 4.667 0.140 RESID 93 (I): C 174.565 174.565 174.264 0.301 RESID 93 (I): CA 57.936 57.936 60.132 -2.196 RESID 93 (I): CB 36.938 36.938 41.570 -4.632 RESID 94 (C): N 130.103 130.103 126.920 3.183 RESID 94 (C): HA 5.034 5.034 5.002 0.032 RESID 94 (C): C 172.476 172.476 173.688 -1.212 RESID 94 (C): CA 55.248 55.248 56.653 -1.405 RESID 94 (C): CB 31.075 31.075 29.727 1.348 RESID 95 (H): N 128.284 128.284 129.863 -1.579 RESID 95 (H): HA 5.569 5.569 5.082 0.487 RESID 95 (H): C 173.386 173.386 174.442 -1.056 RESID 95 (H): CA 52.498 52.498 54.704 -2.206 RESID 95 (H): CB 34.160 34.160 28.597 5.563 RESID 96 (T): N 124.458 124.458 124.599 -0.141 RESID 96 (T): HA 4.827 4.827 4.559 0.268 RESID 96 (T): C 174.121 174.121 173.940 0.181 RESID 96 (T): CA 61.040 61.040 63.119 -2.079 RESID 96 (T): CB 70.662 70.662 69.236 1.426 RESID 97 (I): N 122.996 122.996 129.909 -6.913 RESID 97 (I): HA 4.515 4.515 4.550 -0.035 RESID 97 (I): C 177.083 177.083 174.957 2.126 RESID 97 (I): CA 60.245 60.245 60.697 -0.452 RESID 97 (I): CB 40.306 40.306 37.962 2.344 RESID 98 (T): N 120.193 120.193 121.700 -1.507 RESID 98 (T): HA 4.638 4.638 5.095 -0.457 RESID 98 (T): C 174.673 174.673 173.834 0.839 RESID 98 (T): CA 62.118 62.118 59.653 2.465 RESID 98 (T): CB 70.283 70.283 70.692 -0.409 RESID 99 (Q): N 116.025 116.025 120.426 -4.401 RESID 99 (Q): HA 4.285 4.285 4.599 -0.314 RESID 99 (Q): C 175.903 175.903 175.591 0.312 RESID 99 (Q): CA 55.308 55.308 53.979 1.329 RESID 99 (Q): CB 28.375 28.375 31.054 -2.679 RESID 100 (S): N 115.526 115.526 117.333 -1.807 RESID 100 (S): HA 4.198 4.198 4.309 -0.111 RESID 100 (S): C 174.014 174.014 173.427 0.587 RESID 100 (S): CA 58.264 58.264 57.732 0.532 RESID 100 (S): CB 63.736 63.736 62.134 1.602 RESID 101 (F): N 121.309 121.309 120.593 0.716 RESID 101 (F): HA 4.681 4.681 4.714 -0.033 RESID 101 (F): C 175.259 175.259 174.839 0.420 RESID 101 (F): CA 56.171 56.171 56.227 -0.056 RESID 101 (F): CB 40.649 40.649 39.347 1.302 RESID 102 (A): N 123.242 123.242 127.617 -4.375 RESID 102 (A): HA 4.118 4.118 4.030 0.088 RESID 102 (A): C 178.263 178.263 177.471 0.792 RESID 102 (A): CA 52.884 52.884 52.394 0.490 RESID 102 (A): CB 17.814 17.814 17.547 0.267 RESID 103 (V): N 119.609 119.609 119.491 0.118 RESID 103 (V): HA 3.634 3.634 4.336 -0.702 RESID 103 (V): C 176.103 176.103 177.443 -1.340 RESID 103 (V): CA 62.671 62.671 63.109 -0.438 RESID 103 (V): CB 30.424 30.424 32.081 -1.657 RESID 104 (G): N 110.018 110.018 107.108 2.910 RESID 104 (G): C 174.127 174.127 175.388 -1.261 RESID 104 (G): CA 44.724 44.724 46.372 -1.648 RESID 105 (S): N 115.066 115.066 113.196 1.870 RESID 105 (S): HA 4.143 4.143 4.672 -0.529 RESID 105 (S): C 174.142 174.142 172.843 1.299 RESID 105 (S): CA 59.031 59.031 58.141 0.890 RESID 105 (S): CB 62.920 62.920 65.701 -2.781 RESID 106 (I): N 121.510 121.510 122.629 -1.119 RESID 106 (I): HA 4.144 4.144 4.279 -0.135 RESID 106 (I): C 175.253 175.253 174.178 1.075 RESID 106 (I): CA 60.849 60.849 60.530 0.319 RESID 106 (I): CB 38.332 38.332 39.901 -1.569 RESID 107 (S): N 122.966 122.966 123.908 -0.942 RESID 107 (S): HA 4.490 4.490 4.801 -0.311 RESID 107 (S): CA 57.708 57.708 55.491 2.217 RESID 107 (S): CB 61.737 61.737 62.194 -0.457 RESID 108 (P): HA 4.453 4.453 4.440 0.013 RESID 108 (P): C 170.083 170.083 175.745 -5.662 RESID 108 (P): CA 64.208 64.208 63.636 0.572 RESID 108 (P): CB 31.576 31.576 31.256 0.320 RESID 109 (R): N 125.119 125.119 124.053 1.066 RESID 109 (R): HA 3.884 3.884 4.509 -0.625 RESID 109 (R): C 175.759 175.759 174.109 1.650 RESID 109 (R): CA 52.507 52.507 54.430 -1.923 RESID 109 (R): CB 35.416 35.416 34.167 1.248 RESID 110 (D): N 116.862 116.862 122.635 -5.773 RESID 110 (D): HA 5.446 5.446 5.098 0.348 RESID 110 (D): C 173.021 173.021 174.521 -1.500 RESID 110 (D): CA 50.665 50.665 53.102 -2.437 RESID 110 (D): CB 45.168 45.168 43.178 1.990 RESID 111 (F): N 113.819 113.819 124.338 -10.519 RESID 111 (F): HA 4.794 4.794 4.928 -0.134 RESID 111 (F): C 174.977 174.977 174.433 0.544 RESID 111 (F): CA 56.057 56.057 55.735 0.322 RESID 111 (F): CB 43.518 43.518 41.748 1.770 RESID 112 (I): N 123.640 123.640 125.187 -1.547 RESID 112 (I): HA 4.963 4.963 4.826 0.137 RESID 112 (I): C 173.909 173.909 175.000 -1.091 RESID 112 (I): CA 57.348 57.348 59.144 -1.796 RESID 112 (I): CB 37.257 37.257 37.017 0.240 RESID 113 (D): N 122.567 122.567 126.050 -3.483 RESID 113 (D): HA 5.307 5.307 4.979 0.328 RESID 113 (D): C 173.411 173.411 175.327 -1.916 RESID 113 (D): CA 52.060 52.060 54.226 -2.166 RESID 113 (D): CB 44.810 44.810 42.257 2.553 RESID 114 (L): N 123.507 123.507 128.317 -4.810 RESID 114 (L): HA 4.450 4.450 4.549 -0.099 RESID 114 (L): C 174.315 174.315 175.019 -0.704 RESID 114 (L): CA 53.454 53.454 55.265 -1.811 RESID 114 (L): CB 44.149 44.149 42.949 1.200 RESID 115 (V): N 130.569 130.569 127.950 2.619 RESID 115 (V): HA 4.400 4.400 4.998 -0.598 RESID 115 (V): C 173.296 173.296 173.261 0.035 RESID 115 (V): CA 61.470 61.470 59.485 1.985 RESID 115 (V): CB 32.174 32.174 34.568 -2.394 RESID 116 (Y): N 126.918 126.918 131.062 -4.144 RESID 116 (Y): HA 6.164 6.164 5.155 1.009 RESID 116 (Y): C 173.673 173.673 174.502 -0.829 RESID 116 (Y): CA 53.935 53.935 56.109 -2.174 RESID 116 (Y): CB 43.076 43.076 40.062 3.014 RESID 117 (I): N 126.112 126.112 130.768 -4.656 RESID 117 (I): HA 5.021 5.021 4.696 0.325 RESID 117 (I): CA 57.189 57.189 61.167 -3.978 RESID 117 (I): CB 40.943 40.943 37.678 3.265 RESID 118 (K): HA 3.780 3.780 4.788 -1.008 RESID 118 (K): C 173.257 173.257 174.653 -1.396 RESID 118 (K): CA 54.140 54.140 54.502 -0.362 RESID 118 (K): CB 35.249 35.249 36.696 -1.447 RESID 119 (R): N 125.399 125.399 125.546 -0.147 RESID 119 (R): HA 4.804 4.804 5.389 -0.585 RESID 119 (R): C 175.845 175.845 175.909 -0.064 RESID 119 (R): CA 54.840 54.840 54.508 0.332 RESID 119 (R): CB 29.686 29.686 30.695 -1.009 RESID 120 (Y): N 122.871 122.871 125.133 -2.262 RESID 120 (Y): HA 4.501 4.501 4.361 0.140 RESID 120 (Y): C 175.827 175.827 175.782 0.045 RESID 120 (Y): CA 57.006 57.006 57.348 -0.342 RESID 120 (Y): CB 40.326 40.326 37.587 2.739 RESID 121 (E): N 119.532 119.532 126.826 -7.294 RESID 121 (E): HA 4.147 4.147 4.060 0.087 RESID 121 (E): C 176.649 176.649 177.030 -0.381 RESID 121 (E): CA 56.898 56.898 57.407 -0.509 RESID 121 (E): CB 29.281 29.281 28.182 1.099 RESID 122 (G): N 109.404 109.404 113.421 -4.017 RESID 122 (G): C 175.257 175.257 174.062 1.195 RESID 122 (G): CA 45.799 45.799 45.132 0.667 RESID 123 (N): N 112.914 112.914 117.847 -4.933 RESID 123 (N): HA 4.328 4.328 4.865 -0.537 RESID 123 (N): C 171.712 171.712 173.252 -1.540 RESID 123 (N): CA 54.040 54.040 53.788 0.252 RESID 123 (N): CB 36.694 36.694 41.064 -4.370 RESID 124 (M): N 114.896 114.896 115.951 -1.055 RESID 124 (M): HA 5.182 5.182 5.290 -0.108 RESID 124 (M): C 173.877 173.877 174.148 -0.271 RESID 124 (M): CA 53.750 53.750 55.742 -1.992 RESID 124 (M): CB 34.239 34.239 37.657 -3.418 RESID 125 (N): N 124.535 124.535 121.330 3.205 RESID 125 (N): HA 5.566 5.566 5.350 0.216 RESID 125 (N): C 173.916 173.916 174.524 -0.608 RESID 125 (N): CA 51.420 51.420 53.085 -1.665 RESID 125 (N): CB 42.107 42.107 39.673 2.434 RESID 126 (I): N 120.766 120.766 123.991 -3.225 RESID 126 (I): HA 5.400 5.400 4.953 0.447 RESID 126 (I): C 175.992 175.992 174.049 1.943 RESID 126 (I): CA 60.229 60.229 59.175 1.054 RESID 126 (I): CB 40.568 40.568 41.350 -0.782 RESID 127 (I): N 131.913 131.913 125.338 6.575 RESID 127 (I): HA 5.050 5.050 5.050 -0.000 RESID 127 (I): C 174.799 174.799 175.208 -0.409 RESID 127 (I): CA 59.891 59.891 59.305 0.586 RESID 127 (I): CB 39.772 39.772 37.943 1.829 RESID 128 (S): N 122.400 122.400 124.810 -2.410 RESID 128 (S): HA 5.580 5.580 4.769 0.811 RESID 128 (S): C 172.763 172.763 173.985 -1.222 RESID 128 (S): CA 56.187 56.187 57.953 -1.766 RESID 128 (S): CB 66.656 66.656 62.922 3.735 RESID 129 (S): N 113.947 113.947 123.169 -9.222 RESID 129 (S): HA 5.704 5.704 5.562 0.142 RESID 129 (S): C 172.571 172.571 173.425 -0.854 RESID 129 (S): CA 55.889 55.889 57.455 -1.566 RESID 129 (S): CB 66.425 66.425 65.974 0.451 RESID 130 (K): N 117.050 117.050 122.989 -5.939 RESID 130 (K): HA 3.882 3.882 4.632 -0.750 RESID 130 (K): C 174.646 174.646 175.915 -1.269 RESID 130 (K): CA 55.295 55.295 55.026 0.269 RESID 130 (K): CB 35.341 35.341 35.882 -0.541 RESID 131 (S): N 122.397 122.397 121.885 0.512 RESID 131 (S): HA 4.468 4.468 4.687 -0.219 RESID 131 (S): C 172.284 172.284 174.636 -2.352 RESID 131 (S): CA 59.160 59.160 58.886 0.274 RESID 131 (S): CB 63.528 63.528 62.268 1.260 RESID 132 (V): N 110.802 110.802 124.711 -13.909 RESID 132 (V): HA 4.664 4.664 4.384 0.280 RESID 132 (V): C 174.298 174.298 174.437 -0.139 RESID 132 (V): CA 58.311 58.311 60.754 -2.442 RESID 132 (V): CB 36.268 36.268 34.904 1.364 RESID 133 (D): N 120.638 120.638 126.522 -5.884 RESID 133 (D): HA 4.669 4.669 4.917 -0.248 RESID 133 (D): C 175.097 175.097 175.090 0.007 RESID 133 (D): CA 53.626 53.626 53.170 0.456 RESID 133 (D): CB 41.293 41.293 39.619 1.674 RESID 134 (F): N 124.955 124.955 120.697 4.258 RESID 134 (F): HA 5.197 5.197 5.165 0.032 RESID 134 (F): CA 53.945 53.945 53.892 0.053 RESID 134 (F): CB 41.914 41.914 38.953 2.961 RESID 135 (P): HA 4.156 4.156 4.000 0.156 RESID 135 (P): C 176.345 176.345 177.092 -0.747 RESID 135 (P): CA 64.849 64.849 65.776 -0.927 RESID 135 (P): CB 31.656 31.656 31.866 -0.210 RESID 136 (E): N 114.527 114.527 116.778 -2.251 RESID 136 (E): HA 3.775 3.775 4.005 -0.230 RESID 136 (E): C 175.166 175.166 175.878 -0.712 RESID 136 (E): CA 57.898 57.898 57.122 0.776 RESID 136 (E): CB 29.097 29.097 29.671 -0.574 RESID 137 (Y): N 117.394 117.394 117.472 -0.078 RESID 137 (Y): HA 4.508 4.508 4.554 -0.046 RESID 137 (Y): CA 55.684 55.684 55.643 0.041 RESID 137 (Y): CB 39.825 39.825 40.284 -0.459 RESID 139 (P): HA 4.302 4.302 4.623 -0.321 RESID 139 (P): C 175.921 175.921 175.789 0.132 RESID 139 (P): CA 63.487 63.487 62.715 0.772 RESID 139 (P): CB 31.420 31.420 33.143 -1.723 RESID 140 (S): N 120.624 120.624 113.336 7.288 RESID 140 (S): HA 4.801 4.801 4.746 0.055 RESID 140 (S): C 174.609 174.609 174.902 -0.293 RESID 140 (S): CA 56.170 56.170 57.325 -1.155 RESID 140 (S): CB 66.261 66.261 65.665 0.596 RESID 141 (S): N 114.421 114.421 114.786 -0.365 RESID 141 (S): HA 3.930 3.930 4.554 -0.624 RESID 141 (S): C 175.136 175.136 174.188 0.948 RESID 141 (S): CA 59.248 59.248 59.081 0.167 RESID 141 (S): CB 62.890 62.890 62.644 0.246 RESID 142 (N): N 117.111 117.111 118.227 -1.116 RESID 142 (N): HA 4.138 4.138 4.694 -0.556 RESID 142 (N): C 173.560 173.560 174.555 -0.995 RESID 142 (N): CA 54.284 54.284 53.800 0.484 RESID 142 (N): CB 38.419 38.419 40.887 -2.468 RESID 143 (Y): N 113.817 113.817 120.348 -6.531 RESID 143 (Y): HA 4.667 4.667 4.681 -0.014 RESID 143 (Y): C 175.094 175.094 175.008 0.086 RESID 143 (Y): CA 54.238 54.238 57.847 -3.609 RESID 143 (Y): CB 41.456 41.456 38.763 2.693 RESID 144 (I): N 123.405 123.405 124.543 -1.138 RESID 144 (I): HA 3.986 3.986 4.466 -0.480 RESID 144 (I): C 174.733 174.733 175.232 -0.499 RESID 144 (I): CA 60.407 60.407 59.151 1.256 RESID 144 (I): CB 38.228 38.228 39.329 -1.101 RESID 145 (R): N 129.790 129.790 131.078 -1.288 RESID 145 (R): HA 4.949 4.949 4.459 0.490 RESID 145 (R): C 176.201 176.201 176.620 -0.419 RESID 145 (R): CA 52.885 52.885 56.705 -3.820 RESID 145 (R): CB 26.459 26.459 29.406 -2.947 RESID 146 (G): N 117.026 117.026 113.970 3.056 RESID 146 (G): C 171.220 171.220 173.585 -2.365 RESID 146 (G): CA 43.501 43.501 45.089 -1.588 RESID 147 (Y): N 119.717 119.717 127.837 -8.120 RESID 147 (Y): HA 4.265 4.265 4.567 -0.302 RESID 147 (Y): C 172.951 172.951 174.741 -1.790 RESID 147 (Y): CA 58.658 58.658 56.872 1.786 RESID 147 (Y): CB 42.261 42.261 37.730 4.531 RESID 148 (N): N 126.464 126.464 126.991 -0.527 RESID 148 (N): HA 5.002 5.002 4.721 0.281 RESID 148 (N): C 175.217 175.217 174.340 0.877 RESID 148 (N): CA 52.824 52.824 51.576 1.248 RESID 148 (N): CB 37.764 37.764 39.161 -1.397 RESID 149 (H): N 125.914 125.914 127.908 -1.994 RESID 149 (H): HA 4.493 4.493 4.348 0.145 RESID 149 (H): CA 57.073 57.073 57.221 -0.148 RESID 149 (H): CB 28.008 28.008 30.446 -2.438 RESID 150 (P): HA 4.006 4.006 4.228 -0.222 RESID 150 (P): C 174.161 174.161 175.422 -1.261 RESID 150 (P): CA 65.224 65.224 64.124 1.100 RESID 150 (P): CB 29.640 29.640 29.967 -0.327 RESID 151 (C): N 118.319 118.319 117.588 0.731 RESID 151 (C): HA 4.915 4.915 4.779 0.136 RESID 151 (C): C 172.580 172.580 174.440 -1.860 RESID 151 (C): CA 55.904 55.904 57.039 -1.135 RESID 151 (C): CB 30.326 30.326 32.012 -1.686 RESID 152 (G): N 104.204 104.204 110.516 -6.312 RESID 152 (G): C 171.543 171.543 172.606 -1.063 RESID 152 (G): CA 45.960 45.960 44.701 1.259 RESID 153 (F): N 117.126 117.126 120.923 -3.797 RESID 153 (F): HA 5.329 5.329 4.887 0.442 RESID 153 (F): C 174.018 174.018 173.762 0.256 RESID 153 (F): CA 55.592 55.592 57.703 -2.111 RESID 153 (F): CB 42.285 42.285 41.491 0.794 RESID 154 (V): N 123.983 123.983 121.759 2.224 RESID 154 (V): HA 4.663 4.663 4.699 -0.036 RESID 154 (V): C 175.657 175.657 173.831 1.826 RESID 154 (V): CA 61.516 61.516 59.720 1.796 RESID 154 (V): CB 32.126 32.126 33.766 -1.640 RESID 155 (C): N 125.801 125.801 126.333 -0.532 RESID 155 (C): HA 5.249 5.249 5.638 -0.389 RESID 155 (C): C 173.181 173.181 173.713 -0.532 RESID 155 (C): CA 56.088 56.088 56.785 -0.697 RESID 155 (C): CB 29.671 29.671 29.887 -0.216 RESID 156 (S): N 118.541 118.541 123.516 -4.975 RESID 156 (S): HA 5.217 5.217 5.378 -0.161 RESID 156 (S): CA 56.150 56.150 54.463 1.687 RESID 156 (S): CB 63.146 63.146 64.650 -1.504 RESID 157 (P): HA 4.787 4.787 4.292 0.495 RESID 157 (P): C 177.207 177.207 176.006 1.201 RESID 157 (P): CA 62.404 62.404 63.925 -1.521 RESID 157 (P): CB 31.574 31.574 31.387 0.187 RESID 158 (M): N 124.337 124.337 124.245 0.092 RESID 158 (M): HA 4.137 4.137 4.423 -0.286 RESID 158 (M): C 177.137 177.137 178.487 -1.350 RESID 158 (M): CA 55.442 55.442 54.256 1.186 RESID 158 (M): CB 31.358 31.358 32.525 -1.167 RESID 159 (E): N 127.758 127.758 120.635 7.123 RESID 159 (E): HA 3.770 3.770 4.123 -0.353 RESID 159 (E): C 178.075 178.075 176.731 1.344 RESID 159 (E): CA 59.796 59.796 58.646 1.150 RESID 159 (E): CB 28.778 28.778 29.600 -0.822 RESID 160 (E): N 114.635 114.635 115.903 -1.268 RESID 160 (E): HA 4.011 4.011 4.629 -0.618 RESID 160 (E): C 176.361 176.361 176.378 -0.017 RESID 160 (E): CA 57.112 57.112 54.751 2.361 RESID 160 (E): CB 28.931 28.931 28.840 0.091 RESID 161 (N): N 112.561 112.561 120.114 -7.553 RESID 161 (N): HA 4.666 4.666 4.492 0.174 RESID 161 (N): CA 50.668 50.668 57.285 -6.617 RESID 161 (N): CB 37.895 37.895 36.184 1.711 RESID 162 (P): HA 3.656 3.656 4.450 -0.794 RESID 162 (P): C 175.517 175.517 176.425 -0.908 RESID 162 (P): CA 63.654 63.654 64.649 -0.995 RESID 162 (P): CB 31.431 31.431 31.602 -0.171 RESID 163 (A): N 119.302 119.302 119.810 -0.508 RESID 163 (A): HA 4.138 4.138 4.195 -0.057 RESID 163 (A): C 175.884 175.884 175.737 0.147 RESID 163 (A): CA 52.124 52.124 52.453 -0.329 RESID 163 (A): CB 18.183 18.183 20.358 -2.175 RESID 164 (Y): N 117.746 117.746 115.630 2.116 RESID 164 (Y): HA 4.903 4.903 4.627 0.276 RESID 164 (Y): C 175.333 175.333 173.628 1.705 RESID 164 (Y): CA 53.047 53.047 57.515 -4.468 RESID 164 (Y): CB 40.030 40.030 42.005 -1.975 RESID 165 (S): N 113.196 113.196 117.163 -3.967 RESID 165 (S): HA 5.198 5.198 4.894 0.304 RESID 165 (S): C 173.920 173.920 173.047 0.873 RESID 165 (S): CA 58.270 58.270 56.696 1.574 RESID 165 (S): CB 66.644 66.644 65.602 1.042 RESID 166 (K): N 124.211 124.211 127.609 -3.398 RESID 166 (K): HA 4.467 4.467 4.604 -0.137 RESID 166 (K): C 174.470 174.470 174.913 -0.443 RESID 166 (K): CA 55.851 55.851 54.708 1.143 RESID 166 (K): CB 32.848 32.848 33.083 -0.235 RESID 167 (L): N 129.203 129.203 130.892 -1.689 RESID 167 (L): HA 5.217 5.217 4.666 0.551 RESID 167 (L): C 174.058 174.058 174.135 -0.077 RESID 167 (L): CA 52.767 52.767 53.787 -1.020 RESID 167 (L): CB 43.964 43.964 42.416 1.548 RESID 168 (V): N 125.520 125.520 127.275 -1.755 RESID 168 (V): HA 4.808 4.808 5.139 -0.331 RESID 168 (V): C 173.878 173.878 172.945 0.933 RESID 168 (V): CA 60.375 60.375 59.510 0.865 RESID 168 (V): CB 33.519 33.519 35.709 -2.190 RESID 169 (M): N 127.688 127.688 126.274 1.414 RESID 169 (M): HA 5.230 5.230 4.750 0.480 RESID 169 (M): C 173.811 173.811 173.444 0.367 RESID 169 (M): CA 52.459 52.459 54.361 -1.902 RESID 169 (M): CB 36.031 36.031 36.699 -0.668 RESID 170 (F): N 122.586 122.586 122.878 -0.292 RESID 170 (F): HA 5.822 5.822 5.781 0.041 RESID 170 (F): C 175.993 175.993 175.619 0.374 RESID 170 (F): CA 56.405 56.405 56.348 0.057 RESID 170 (F): CB 41.772 41.772 42.021 -0.249 RESID 171 (V): N 123.507 123.507 120.599 2.908 RESID 171 (V): HA 4.147 4.147 4.453 -0.306 RESID 171 (V): C 173.402 173.402 174.427 -1.025 RESID 171 (V): CA 61.800 61.800 61.538 0.261 RESID 171 (V): CB 35.886 35.886 36.587 -0.701 RESID 172 (Q): N 134.714 134.714 127.436 7.278 RESID 172 (Q): HA 3.104 3.104 4.655 -1.551 RESID 172 (Q): C 173.141 173.141 175.240 -2.099 RESID 172 (Q): CA 54.422 54.422 54.483 -0.061 RESID 172 (Q): CB 30.103 30.103 29.301 0.802 RESID 173 (T): N 120.184 120.184 118.824 1.360 RESID 173 (T): HA 3.609 3.609 4.450 -0.841 RESID 173 (T): C 171.989 171.989 174.382 -2.393 RESID 173 (T): CA 62.952 62.952 64.025 -1.073 RESID 173 (T): CB 71.553 71.553 69.052 2.501 RESID 174 (E): N 128.268 128.268 126.904 1.364 RESID 174 (E): HA 4.514 4.514 4.339 0.175 RESID 174 (E): C 175.466 175.466 176.591 -1.125 RESID 174 (E): CA 54.671 54.671 57.482 -2.811 RESID 174 (E): CB 30.415 30.415 30.493 -0.078 RESID 175 (M): N 124.587 124.587 115.218 9.369 RESID 175 (M): HA 5.188 5.188 4.309 0.879 RESID 175 (M): C 176.764 176.764 175.968 0.796 RESID 175 (M): CA 56.076 56.076 55.893 0.183 RESID 175 (M): CB 31.805 31.805 30.117 1.688 RESID 176 (R): N 110.921 110.921 118.321 -7.400 RESID 176 (R): HA 3.997 3.997 4.329 -0.332 RESID 176 (R): C 176.168 176.168 175.575 0.593 RESID 176 (R): CA 57.217 57.217 56.173 1.044 RESID 176 (R): CB 27.100 27.100 28.219 -1.119 RESID 177 (G): N 108.697 108.697 108.907 -0.210 RESID 177 (G): CA 45.863 45.863 44.764 1.099 RESID 178 (K): HA 4.269 4.269 3.971 0.298 RESID 178 (K): C 175.891 175.891 174.658 1.233 RESID 178 (K): CA 55.359 55.359 56.614 -1.255 RESID 178 (K): CB 31.405 31.405 31.209 0.196 RESID 179 (L): N 122.466 122.466 118.746 3.720 RESID 179 (L): HA 3.824 3.824 4.602 -0.778 RESID 179 (L): C 176.402 176.402 176.224 0.178 RESID 179 (L): CA 54.452 54.452 53.463 0.989 RESID 179 (L): CB 42.189 42.189 44.191 -2.002 RESID 180 (S): N 121.212 121.212 115.094 6.118 RESID 180 (S): HA 4.867 4.867 4.992 -0.125 RESID 180 (S): CA 55.597 55.597 54.749 0.848 RESID 180 (S): CB 63.301 63.301 64.427 -1.126 RESID 182 (S): HA 4.118 4.118 4.273 -0.155 RESID 182 (S): C 176.696 176.696 176.086 0.610 RESID 182 (S): CA 60.481 60.481 60.776 -0.295 RESID 182 (S): CB 62.955 62.955 62.966 -0.011 RESID 183 (I): N 122.305 122.305 121.023 1.282 RESID 183 (I): HA 3.900 3.900 4.044 -0.144 RESID 183 (I): C 179.089 179.089 177.665 1.424 RESID 183 (I): CA 63.013 63.013 62.372 0.641 RESID 183 (I): CB 36.898 36.898 37.561 -0.663 RESID 184 (I): N 122.697 122.697 121.981 0.716 RESID 184 (I): HA 3.627 3.627 3.782 -0.155 RESID 184 (I): C 177.709 177.709 177.714 -0.005 RESID 184 (I): CA 64.723 64.723 65.932 -1.209 RESID 184 (I): CB 37.561 37.561 38.109 -0.548 RESID 185 (E): N 118.506 118.506 119.642 -1.136 RESID 185 (E): HA 3.890 3.890 4.222 -0.332 RESID 185 (E): C 178.186 178.186 177.924 0.262 RESID 185 (E): CA 58.762 58.762 58.949 -0.187 RESID 185 (E): CB 29.171 29.171 29.497 -0.326 RESID 186 (K): N 114.808 114.808 117.484 -2.676 RESID 186 (K): HA 4.187 4.187 4.357 -0.170 RESID 186 (K): C 178.163 178.163 178.489 -0.326 RESID 186 (K): CA 57.803 57.803 58.462 -0.659 RESID 186 (K): CB 32.701 32.701 33.051 -0.350 RESID 187 (T): N 111.954 111.954 116.102 -4.148 RESID 187 (T): HA 4.270 4.270 4.291 -0.021 RESID 187 (T): C 175.235 175.235 176.622 -1.387 RESID 187 (T): CA 63.578 63.578 66.123 -2.545 RESID 187 (T): CB 70.026 70.026 69.022 1.004 RESID 188 (M): N 120.527 120.527 119.074 1.453 RESID 188 (M): HA 4.202 4.202 4.462 -0.260 RESID 188 (M): CA 58.468 58.468 59.340 -0.872 RESID 188 (M): CB 28.241 28.241 29.310 -1.069 RESID 189 (P): HA 4.652 4.652 3.901 0.751 RESID 189 (P): C 177.602 177.602 178.947 -1.345 RESID 189 (P): CA 66.804 66.804 65.684 1.120 RESID 189 (P): CB 30.449 30.449 30.524 -0.075 RESID 190 (S): N 110.900 110.900 113.215 -2.315 RESID 190 (S): HA 3.977 3.977 4.136 -0.159 RESID 190 (S): C 175.984 175.984 176.266 -0.282 RESID 190 (S): CA 61.750 61.750 60.619 1.131 RESID 190 (S): CB 62.325 62.325 62.865 -0.540 RESID 191 (N): N 121.031 121.031 120.961 0.070 RESID 191 (N): HA 4.272 4.272 4.321 -0.049 RESID 191 (N): C 178.275 178.275 177.397 0.878 RESID 191 (N): CA 55.483 55.483 55.531 -0.048 RESID 191 (N): CB 36.791 36.791 38.030 -1.239 RESID 192 (L): N 121.382 121.382 118.498 2.884 RESID 192 (L): HA 4.143 4.143 4.020 0.123 RESID 192 (L): C 178.225 178.225 179.241 -1.016 RESID 192 (L): CA 57.525 57.525 57.803 -0.278 RESID 192 (L): CB 39.718 39.718 41.716 -1.998 RESID 193 (V): N 118.953 118.953 116.492 2.461 RESID 193 (V): HA 3.461 3.461 3.657 -0.196 RESID 193 (V): C 177.582 177.582 177.545 0.037 RESID 193 (V): CA 66.785 66.785 65.931 0.854 RESID 193 (V): CB 31.452 31.452 31.413 0.039 RESID 194 (N): N 115.355 115.355 119.961 -4.606 RESID 194 (N): HA 4.319 4.319 4.505 -0.186 RESID 194 (N): C 176.538 176.538 177.821 -1.283 RESID 194 (N): CA 55.552 55.552 56.457 -0.905 RESID 194 (N): CB 37.290 37.290 38.572 -1.282 RESID 195 (F): N 120.561 120.561 119.252 1.309 RESID 195 (F): HA 4.430 4.430 4.524 -0.094 RESID 195 (F): C 176.703 176.703 177.898 -1.195 RESID 195 (F): CA 61.565 61.565 61.535 0.030 RESID 195 (F): CB 37.876 37.876 39.154 -1.278 RESID 196 (I): N 118.417 118.417 119.055 -0.638 RESID 196 (I): HA 3.456 3.456 3.904 -0.448 RESID 196 (I): C 178.123 178.123 177.430 0.693 RESID 196 (I): CA 62.749 62.749 64.348 -1.599 RESID 196 (I): CB 34.434 34.434 38.119 -3.685 RESID 197 (L): N 118.857 118.857 122.061 -3.204 RESID 197 (L): HA 3.774 3.774 3.883 -0.109 RESID 197 (L): C 179.890 179.890 178.553 1.337 RESID 197 (L): CA 57.945 57.945 58.421 -0.476 RESID 197 (L): CB 39.785 39.785 41.517 -1.732 RESID 198 (N): N 119.506 119.506 117.683 1.823 RESID 198 (N): HA 4.525 4.525 4.493 0.032 RESID 198 (N): C 177.919 177.919 176.930 0.989 RESID 198 (N): CA 55.340 55.340 56.070 -0.730 RESID 198 (N): CB 37.134 37.134 37.576 -0.442 RESID 199 (A): N 126.144 126.144 123.413 2.731 RESID 199 (A): HA 2.786 2.786 3.254 -0.468 RESID 199 (A): C 178.158 178.158 179.106 -0.948 RESID 199 (A): CA 54.439 54.439 54.136 0.303 RESID 199 (A): CB 15.862 15.862 18.712 -2.850 RESID 200 (K): N 116.813 116.813 118.303 -1.490 RESID 200 (K): HA 3.363 3.363 3.910 -0.547 RESID 200 (K): C 178.280 178.280 178.750 -0.470 RESID 200 (K): CA 59.678 59.678 58.899 0.779 RESID 200 (K): CB 31.679 31.679 31.638 0.041 RESID 201 (D): N 117.272 117.272 118.004 -0.732 RESID 201 (D): HA 4.304 4.304 4.470 -0.166 RESID 201 (D): C 179.052 179.052 177.962 1.090 RESID 201 (D): CA 56.524 56.524 56.490 0.034 RESID 201 (D): CB 40.353 40.353 41.476 -1.123 RESID 202 (G): N 109.550 109.550 108.219 1.331 RESID 202 (G): C 176.028 176.028 175.908 0.120 RESID 202 (G): CA 46.636 46.636 45.781 0.855 RESID 203 (I): N 121.798 121.798 121.110 0.688 RESID 203 (I): HA 2.838 2.838 3.684 -0.846 RESID 203 (I): C 176.415 176.415 176.407 0.008 RESID 203 (I): CA 62.922 62.922 63.068 -0.146 RESID 203 (I): CB 36.512 36.512 38.198 -1.686 RESID 204 (K): N 121.333 121.333 117.939 3.394 RESID 204 (K): HA 3.814 3.814 4.261 -0.447 RESID 204 (K): C 177.319 177.319 177.579 -0.260 RESID 204 (K): CA 57.584 57.584 57.358 0.226 RESID 204 (K): CB 31.693 31.693 32.305 -0.612 RESID 205 (A): N 119.976 119.976 122.711 -2.735 RESID 205 (A): HA 4.141 4.141 3.936 0.205 RESID 205 (A): C 177.475 177.475 177.375 0.100 RESID 205 (A): CA 52.217 52.217 54.114 -1.897 RESID 205 (A): CB 18.558 18.558 18.249 0.309 RESID 206 (H): N 118.355 118.355 115.656 2.699 RESID 206 (H): HA 4.370 4.370 4.548 -0.178 RESID 206 (H): C 174.923 174.923 175.108 -0.185 RESID 206 (H): CA 56.585 56.585 57.424 -0.839 RESID 206 (H): CB 30.425 30.425 30.485 -0.060 RESID 207 (R): N 123.431 123.431 116.994 6.437 RESID 207 (R): HA 4.171 4.171 4.381 -0.210 RESID 207 (R): C 175.670 175.670 175.466 0.204 RESID 207 (R): CA 55.322 55.322 56.147 -0.825 RESID 207 (R): CB 30.351 30.351 31.963 -1.612 RESID 208 (T): N 117.776 117.776 118.862 -1.086 RESID 208 (T): HA 4.409 4.409 4.525 -0.116 RESID 208 (T): CA 59.768 59.768 61.043 -1.275 RESID 208 (T): CB 69.162 69.162 68.449 0.713 RESID 209 (P): C 176.817 176.817 176.063 0.754 RESID 209 (P): CA 63.045 63.045 63.122 -0.077 RESID 209 (P): CB 31.640 31.640 30.166 1.474 RESID 210 (S): N 116.105 116.105 115.626 0.479 RESID 210 (S): HA 4.267 4.267 4.478 -0.211 RESID 210 (S): C 174.635 174.635 175.555 -0.920 RESID 210 (S): CA 58.149 58.149 59.653 -1.504 RESID 210 (S): CB 63.472 63.472 64.337 -0.865 RESID 211 (R): N 122.951 122.951 121.307 1.644 RESID 211 (R): HA 4.482 4.482 4.483 -0.001 RESID 211 (R): C 176.038 176.038 177.496 -1.458 RESID 211 (R): CA 55.650 55.650 54.868 0.782 RESID 211 (R): CB 30.351 30.351 29.451 0.900 RESID 212 (R): N 121.966 121.966 118.435 3.531 RESID 212 (R): HA 4.139 4.139 4.394 -0.255 RESID 212 (R): C 176.569 176.569 178.002 -1.433 RESID 212 (R): CA 56.022 56.022 58.040 -2.018 RESID 212 (R): CB 30.309 30.309 30.367 -0.058 RESID 213 (G): N 109.756 109.756 109.504 0.252 RESID 213 (G): C 173.529 173.529 173.835 -0.306 RESID 213 (G): CA 44.745 44.745 44.166 0.579 RESID 214 (F): N 119.740 119.740 119.499 0.241 RESID 214 (F): HA 4.433 4.433 4.380 0.053 RESID 214 (F): CA 57.261 57.261 55.830 1.431 RESID 214 (F): CB 39.163 39.163 39.718 -0.555 RESID 216 (H): C 173.710 173.710 174.219 -0.509 RESID 216 (H): CA 55.699 55.699 54.724 0.975 RESID 216 (H): CB 30.267 30.267 32.414 -2.147 RESID 217 (N): N 125.295 125.295 115.411 9.884 RESID 217 (N): HA 4.392 4.392 4.477 -0.085 RESID 217 (N): C 176.190 176.190 175.871 0.319 RESID 217 (N): CA 54.567 54.567 53.898 0.669 RESID 217 (N): CB 40.400 40.400 38.249 2.151 RESID 218 (S): N 115.420 115.420 115.174 0.246 RESID 218 (S): HA 4.155 4.155 4.360 -0.205 RESID 218 (S): CA 58.189 58.189 59.535 -1.345 RESID 218 (S): CB 63.538 63.538 63.653 -0.115 N HA C CA CB H RESID 3 (F): 0.609 -0.096 0.033 -0.612 -0.528 ----- RESID 4 (K): 0.001 -0.421 1.975 1.804 -1.169 ----- RESID 5 (A): 1.075 -0.280 1.768 0.264 -2.183 ----- RESID 6 (I): 3.491 -0.361 1.452 0.655 0.666 ----- RESID 7 (A): 1.989 -0.360 -0.259 -0.196 -2.799 ----- RESID 8 (Q): -0.854 0.457 0.652 -0.154 -0.664 ----- RESID 9 (Q): 2.488 -0.320 0.813 1.265 -0.628 ----- RESID 10 (T): 0.230 -0.583 -0.424 0.755 -1.322 ----- RESID 11 (A): 0.193 -0.163 1.292 -0.038 -0.135 ----- RESID 12 (Q): -1.221 -0.071 0.774 -0.192 -0.700 ----- RESID 13 (E): 1.975 -0.110 -0.850 -0.119 -1.429 ----- RESID 14 (V): -0.323 -1.059 -0.800 -0.460 -1.224 ----- RESID 15 (L): 1.195 -0.467 0.680 0.121 -0.889 ----- RESID 16 (G): 0.559 ----- 2.213 0.109 ----- ----- RESID 17 (Y): 3.932 0.248 1.769 -1.990 -3.683 ----- RESID 18 (N): -1.568 -0.488 -0.472 0.555 1.187 ----- RESID 19 (R): -2.131 -0.286 -0.248 -0.942 -0.928 ----- RESID 20 (D): 0.862 -0.036 2.590 0.073 -0.707 ----- RESID 21 (T): 4.565 0.474 1.734 0.883 -1.860 ----- RESID 22 (S): -0.628 0.711 -0.736 -1.588 1.842 ----- RESID 23 (G): -1.002 ----- -1.038 0.549 ----- ----- RESID 24 (W): 2.992 -0.405 0.569 0.979 -0.491 ----- RESID 25 (K): 5.741 -0.013 1.622 -1.335 -1.619 ----- RESID 26 (V): 3.064 -0.259 0.513 1.610 -0.338 ----- RESID 27 (V): 1.038 0.101 0.212 -0.938 0.242 ----- RESID 28 (K): 0.826 -0.318 -0.887 0.862 0.413 ----- RESID 29 (T): 3.786 0.271 0.845 -0.215 -1.467 ----- RESID 30 (S): 2.514 -0.201 -0.869 0.059 -0.002 ----- RESID 31 (K): 4.562 -0.071 ----- 0.520 -4.301 ----- RESID 32 (K): ----- -0.640 1.758 0.652 -4.037 ----- RESID 33 (I): 11.811 -0.413 1.628 0.660 -3.410 ----- RESID 34 (T): 3.393 0.418 0.188 -0.692 0.654 ----- RESID 35 (V): -1.691 0.178 0.308 -0.043 0.960 ----- RESID 36 (S): 0.089 1.014 -0.664 0.287 2.630 ----- RESID 37 (S): -3.985 0.350 -0.141 0.680 2.440 ----- RESID 38 (K): -6.066 -0.448 -0.784 0.761 -1.161 ----- RESID 39 (A): -4.239 -0.166 0.517 0.286 -1.062 ----- RESID 40 (S): -3.448 -0.333 0.182 -0.830 -0.920 ----- RESID 41 (R): -0.857 -0.017 -0.373 0.301 0.449 ----- RESID 42 (K): -1.735 0.012 -2.163 -4.076 -0.396 ----- RESID 43 (F): 0.089 0.056 -1.813 -4.643 -1.927 ----- RESID 44 (H): -5.324 -0.145 -0.294 -1.644 -2.981 ----- RESID 45 (G): 1.178 ----- -0.897 -0.513 ----- ----- RESID 46 (N): 1.036 0.168 -0.345 0.402 -0.073 ----- RESID 47 (L): -1.034 0.025 -0.636 -0.621 -1.697 ----- RESID 48 (Y): -0.134 0.320 0.167 0.275 0.818 ----- RESID 49 (R): -3.447 -0.248 0.135 0.139 0.794 ----- RESID 50 (V): 7.003 -0.094 -1.517 -0.057 -0.461 ----- RESID 51 (E): 1.817 0.461 -0.214 -1.755 1.071 ----- RESID 52 (G): -3.950 ----- -2.350 -0.098 ----- ----- RESID 53 (I): -4.106 0.236 1.181 -2.823 -0.619 ----- RESID 54 (I): 0.229 -0.003 ----- -3.403 0.511 ----- RESID 55 (P): ----- ----- -1.884 -0.901 -2.553 ----- RESID 56 (E): 5.702 -0.047 -1.084 -0.422 3.176 ----- RESID 57 (S): 4.935 -0.753 ----- 1.480 -1.549 ----- RESID 58 (P): ----- ----- 2.216 0.244 -1.321 ----- RESID 59 (A): 0.266 0.397 -0.247 -0.103 -0.252 ----- RESID 60 (K): 0.230 -0.237 0.239 -0.320 -0.415 ----- RESID 61 (L): 0.349 -0.087 -1.067 -1.689 -0.630 ----- RESID 62 (S): 0.459 -0.120 -0.504 1.147 0.844 ----- RESID 63 (D): 0.577 0.020 -0.213 1.006 0.033 ----- RESID 64 (F): 2.578 -0.474 -0.394 0.974 0.271 ----- RESID 65 (L): -0.580 0.303 -0.303 1.210 0.946 ----- RESID 66 (Y): 0.687 0.508 -0.087 -1.034 2.318 ----- RESID 67 (Q): 4.070 0.002 2.982 -0.799 -0.520 ----- RESID 68 (T): -1.327 0.116 3.326 0.584 0.995 ----- RESID 69 (G): -0.566 ----- 0.237 1.025 ----- ----- RESID 70 (D): 1.397 0.537 -0.104 -0.934 2.161 ----- RESID 71 (R): 2.650 2.048 -0.107 -0.886 0.855 ----- RESID 72 (I): -3.391 -0.428 0.960 1.333 0.040 ----- RESID 73 (T): -0.873 -0.347 -0.560 -0.703 -1.306 ----- RESID 74 (W): -3.388 -0.336 0.303 -1.322 0.554 ----- RESID 75 (D): 0.290 -0.627 -1.069 -2.758 -5.254 ----- RESID 76 (K): 0.769 -0.396 0.537 -1.032 -1.852 ----- RESID 77 (S): -0.014 -0.546 0.249 1.372 -0.998 ----- RESID 78 (L): -1.764 0.032 -0.570 -1.173 0.810 ----- RESID 79 (Q): -2.742 -0.200 -0.208 0.645 -0.724 ----- RESID 80 (V): -0.593 -0.225 -0.533 -0.146 2.965 ----- RESID 81 (Y): 2.908 -0.005 -2.383 2.704 -1.006 ----- RESID 82 (N): 1.555 0.111 -0.060 -2.438 -0.348 ----- RESID 83 (M): -1.794 0.322 -1.133 -0.502 -0.689 ----- RESID 84 (V): -4.187 0.287 -0.804 -2.752 -0.137 ----- RESID 85 (H): -1.578 -0.260 -0.965 1.772 0.898 ----- RESID 86 (R): 4.364 0.043 -1.643 0.576 -1.490 ----- RESID 87 (I): 5.826 -0.286 -0.514 1.147 0.517 ----- RESID 88 (D): -2.951 -0.189 ----- 0.432 -2.563 ----- RESID 89 (S): ----- -0.161 1.169 1.514 -0.212 ----- RESID 90 (D): 5.988 0.227 0.852 2.046 2.650 ----- RESID 91 (T): -0.821 1.310 1.893 -0.384 -1.441 ----- RESID 92 (F): -0.692 0.078 -3.342 0.230 -2.616 ----- RESID 93 (I): 1.120 0.140 0.301 -2.196 -4.632 ----- RESID 94 (C): 3.183 0.032 -1.212 -1.405 1.348 ----- RESID 95 (H): -1.579 0.487 -1.056 -2.206 5.563 ----- RESID 96 (T): -0.141 0.268 0.181 -2.079 1.426 ----- RESID 97 (I): -6.913 -0.035 2.126 -0.452 2.344 ----- RESID 98 (T): -1.507 -0.457 0.839 2.465 -0.409 ----- RESID 99 (Q): -4.401 -0.314 0.312 1.329 -2.679 ----- RESID 100 (S): -1.807 -0.111 0.587 0.532 1.602 ----- RESID 101 (F): 0.716 -0.033 0.420 -0.056 1.302 ----- RESID 102 (A): -4.375 0.088 0.792 0.490 0.267 ----- RESID 103 (V): 0.118 -0.702 -1.340 -0.438 -1.657 ----- RESID 104 (G): 2.910 ----- -1.261 -1.648 ----- ----- RESID 105 (S): 1.870 -0.529 1.299 0.890 -2.781 ----- RESID 106 (I): -1.119 -0.135 1.075 0.319 -1.569 ----- RESID 107 (S): -0.942 -0.311 ----- 2.217 -0.457 ----- RESID 108 (P): ----- 0.013 -5.662 0.572 0.320 ----- RESID 109 (R): 1.066 -0.625 1.650 -1.923 1.248 ----- RESID 110 (D): -5.773 0.348 -1.500 -2.437 1.990 ----- RESID 111 (F): -10.519 -0.134 0.544 0.322 1.770 ----- RESID 112 (I): -1.547 0.137 -1.091 -1.796 0.240 ----- RESID 113 (D): -3.483 0.328 -1.916 -2.166 2.553 ----- RESID 114 (L): -4.810 -0.099 -0.704 -1.811 1.200 ----- RESID 115 (V): 2.619 -0.598 0.035 1.985 -2.394 ----- RESID 116 (Y): -4.144 1.009 -0.829 -2.174 3.014 ----- RESID 117 (I): -4.656 0.325 ----- -3.978 3.265 ----- RESID 118 (K): ----- -1.008 -1.396 -0.362 -1.447 ----- RESID 119 (R): -0.147 -0.585 -0.064 0.332 -1.009 ----- RESID 120 (Y): -2.262 0.140 0.045 -0.342 2.739 ----- RESID 121 (E): -7.294 0.087 -0.381 -0.509 1.099 ----- RESID 122 (G): -4.017 ----- 1.195 0.667 ----- ----- RESID 123 (N): -4.933 -0.537 -1.540 0.252 -4.370 ----- RESID 124 (M): -1.055 -0.108 -0.271 -1.992 -3.418 ----- RESID 125 (N): 3.205 0.216 -0.608 -1.665 2.434 ----- RESID 126 (I): -3.225 0.447 1.943 1.054 -0.782 ----- RESID 127 (I): 6.575 -0.000 -0.409 0.586 1.829 ----- RESID 128 (S): -2.410 0.811 -1.222 -1.766 3.735 ----- RESID 129 (S): -9.222 0.142 -0.854 -1.566 0.451 ----- RESID 130 (K): -5.939 -0.750 -1.269 0.269 -0.541 ----- RESID 131 (S): 0.512 -0.219 -2.352 0.274 1.260 ----- RESID 132 (V): -13.909 0.280 -0.139 -2.442 1.364 ----- RESID 133 (D): -5.884 -0.248 0.007 0.456 1.674 ----- RESID 134 (F): 4.258 0.032 ----- 0.053 2.961 ----- RESID 135 (P): ----- 0.156 -0.747 -0.927 -0.210 ----- RESID 136 (E): -2.251 -0.230 -0.712 0.776 -0.574 ----- RESID 137 (Y): -0.078 -0.046 ----- 0.041 -0.459 ----- RESID 139 (P): ----- -0.321 0.132 0.772 -1.723 ----- RESID 140 (S): 7.288 0.055 -0.293 -1.155 0.596 ----- RESID 141 (S): -0.365 -0.624 0.948 0.167 0.246 ----- RESID 142 (N): -1.116 -0.556 -0.995 0.484 -2.468 ----- RESID 143 (Y): -6.531 -0.014 0.086 -3.609 2.693 ----- RESID 144 (I): -1.138 -0.480 -0.499 1.256 -1.101 ----- RESID 145 (R): -1.288 0.490 -0.419 -3.820 -2.947 ----- RESID 146 (G): 3.056 ----- -2.365 -1.588 ----- ----- RESID 147 (Y): -8.120 -0.302 -1.790 1.786 4.531 ----- RESID 148 (N): -0.527 0.281 0.877 1.248 -1.397 ----- RESID 149 (H): -1.994 0.145 ----- -0.148 -2.438 ----- RESID 150 (P): ----- -0.222 -1.261 1.100 -0.327 ----- RESID 151 (C): 0.731 0.136 -1.860 -1.135 -1.686 ----- RESID 152 (G): -6.312 ----- -1.063 1.259 ----- ----- RESID 153 (F): -3.797 0.442 0.256 -2.111 0.794 ----- RESID 154 (V): 2.224 -0.036 1.826 1.796 -1.640 ----- RESID 155 (C): -0.532 -0.389 -0.532 -0.697 -0.216 ----- RESID 156 (S): -4.975 -0.161 ----- 1.687 -1.504 ----- RESID 157 (P): ----- 0.495 1.201 -1.521 0.187 ----- RESID 158 (M): 0.092 -0.286 -1.350 1.186 -1.167 ----- RESID 159 (E): 7.123 -0.353 1.344 1.150 -0.822 ----- RESID 160 (E): -1.268 -0.618 -0.017 2.361 0.091 ----- RESID 161 (N): -7.553 0.174 ----- -6.617 1.711 ----- RESID 162 (P): ----- -0.794 -0.908 -0.995 -0.171 ----- RESID 163 (A): -0.508 -0.057 0.147 -0.329 -2.175 ----- RESID 164 (Y): 2.116 0.276 1.705 -4.468 -1.975 ----- RESID 165 (S): -3.967 0.304 0.873 1.574 1.042 ----- RESID 166 (K): -3.398 -0.137 -0.443 1.143 -0.235 ----- RESID 167 (L): -1.689 0.551 -0.077 -1.020 1.548 ----- RESID 168 (V): -1.755 -0.331 0.933 0.865 -2.190 ----- RESID 169 (M): 1.414 0.480 0.367 -1.902 -0.668 ----- RESID 170 (F): -0.292 0.041 0.374 0.057 -0.249 ----- RESID 171 (V): 2.908 -0.306 -1.025 0.261 -0.701 ----- RESID 172 (Q): 7.278 -1.551 -2.099 -0.061 0.802 ----- RESID 173 (T): 1.360 -0.841 -2.393 -1.073 2.501 ----- RESID 174 (E): 1.364 0.175 -1.125 -2.811 -0.078 ----- RESID 175 (M): 9.369 0.879 0.796 0.183 1.688 ----- RESID 176 (R): -7.400 -0.332 0.593 1.044 -1.119 ----- RESID 177 (G): -0.210 ----- ----- 1.099 ----- ----- RESID 178 (K): ----- 0.298 1.233 -1.255 0.196 ----- RESID 179 (L): 3.720 -0.778 0.178 0.989 -2.002 ----- RESID 180 (S): 6.118 -0.125 ----- 0.848 -1.126 ----- RESID 182 (S): ----- -0.155 0.610 -0.295 -0.011 ----- RESID 183 (I): 1.282 -0.144 1.424 0.641 -0.663 ----- RESID 184 (I): 0.716 -0.155 -0.005 -1.209 -0.548 ----- RESID 185 (E): -1.136 -0.332 0.262 -0.187 -0.326 ----- RESID 186 (K): -2.676 -0.170 -0.326 -0.659 -0.350 ----- RESID 187 (T): -4.148 -0.021 -1.387 -2.545 1.004 ----- RESID 188 (M): 1.453 -0.260 ----- -0.872 -1.069 ----- RESID 189 (P): ----- 0.751 -1.345 1.120 -0.075 ----- RESID 190 (S): -2.315 -0.159 -0.282 1.131 -0.540 ----- RESID 191 (N): 0.070 -0.049 0.878 -0.048 -1.239 ----- RESID 192 (L): 2.884 0.123 -1.016 -0.278 -1.998 ----- RESID 193 (V): 2.461 -0.196 0.037 0.854 0.039 ----- RESID 194 (N): -4.606 -0.186 -1.283 -0.905 -1.282 ----- RESID 195 (F): 1.309 -0.094 -1.195 0.030 -1.278 ----- RESID 196 (I): -0.638 -0.448 0.693 -1.599 -3.685 ----- RESID 197 (L): -3.204 -0.109 1.337 -0.476 -1.732 ----- RESID 198 (N): 1.823 0.032 0.989 -0.730 -0.442 ----- RESID 199 (A): 2.731 -0.468 -0.948 0.303 -2.850 ----- RESID 200 (K): -1.490 -0.547 -0.470 0.779 0.041 ----- RESID 201 (D): -0.732 -0.166 1.090 0.034 -1.123 ----- RESID 202 (G): 1.331 ----- 0.120 0.855 ----- ----- RESID 203 (I): 0.688 -0.846 0.008 -0.146 -1.686 ----- RESID 204 (K): 3.394 -0.447 -0.260 0.226 -0.612 ----- RESID 205 (A): -2.735 0.205 0.100 -1.897 0.309 ----- RESID 206 (H): 2.699 -0.178 -0.185 -0.839 -0.060 ----- RESID 207 (R): 6.437 -0.210 0.204 -0.825 -1.612 ----- RESID 208 (T): -1.086 -0.116 ----- -1.275 0.713 ----- RESID 209 (P): ----- ----- 0.754 -0.077 1.474 ----- RESID 210 (S): 0.479 -0.211 -0.920 -1.504 -0.865 ----- RESID 211 (R): 1.644 -0.001 -1.458 0.782 0.900 ----- RESID 212 (R): 3.531 -0.255 -1.433 -2.018 -0.058 ----- RESID 213 (G): 0.252 ----- -0.306 0.579 ----- ----- RESID 214 (F): 0.241 0.053 ----- 1.431 -0.555 ----- RESID 216 (H): ----- ----- -0.509 0.975 -2.147 ----- RESID 217 (N): 9.884 -0.085 0.319 0.669 2.151 ----- RESID 218 (S): 0.246 -0.205 ----- -1.345 -0.115 ----- DATA CS_STAT_INFO N RMS: 3.660 ppm Count: 198 Average Difference: 0.165 +/- 3.665 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 207 Average Difference: 0.073 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 197 Average Difference: 0.119 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 214 Average Difference: 0.282 +/- 1.440 ppm DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 202 Average Difference: 0.280 +/- 1.726 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 123.749 -1.416 RESID 2 (D): HA 4.146 4.146 4.535 -0.389 RESID 2 (D): C 176.296 176.296 177.135 -0.839 RESID 2 (D): CA 52.151 52.151 54.581 -2.430 RESID 2 (D): CB 39.756 39.756 41.188 -1.432 RESID 3 (F): N 120.769 120.769 119.522 1.247 RESID 3 (F): HA 4.317 4.317 4.354 -0.037 RESID 3 (F): C 177.588 177.588 177.060 0.528 RESID 3 (F): CA 60.179 60.179 61.076 -0.897 RESID 3 (F): CB 38.549 38.549 39.021 -0.472 RESID 4 (K): N 118.096 118.096 119.172 -1.076 RESID 4 (K): HA 3.788 3.788 4.259 -0.471 RESID 4 (K): C 178.538 178.538 176.206 2.332 RESID 4 (K): CA 59.115 59.115 56.731 2.384 RESID 4 (K): CB 30.555 30.555 31.921 -1.366 RESID 5 (A): N 121.928 121.928 121.848 0.080 RESID 5 (A): HA 4.018 4.018 4.199 -0.181 RESID 5 (A): C 180.822 180.822 178.962 1.860 RESID 5 (A): CA 54.422 54.422 54.706 -0.284 RESID 5 (A): CB 17.757 17.757 19.689 -1.932 RESID 6 (I): N 119.096 119.096 117.966 1.130 RESID 6 (I): HA 3.618 3.618 3.924 -0.306 RESID 6 (I): C 179.333 179.333 177.984 1.349 RESID 6 (I): CA 64.694 64.694 63.574 1.120 RESID 6 (I): CB 37.945 37.945 37.243 0.702 RESID 7 (A): N 125.217 125.217 123.217 2.000 RESID 7 (A): HA 3.703 3.703 3.986 -0.283 RESID 7 (A): C 179.191 179.191 179.332 -0.141 RESID 7 (A): CA 54.860 54.860 55.531 -0.671 RESID 7 (A): CB 15.957 15.957 18.338 -2.381 RESID 8 (Q): N 115.811 115.811 116.844 -1.033 RESID 8 (Q): HA 3.837 3.837 3.218 0.619 RESID 8 (Q): C 178.863 178.863 178.304 0.559 RESID 8 (Q): CA 58.629 58.629 58.917 -0.288 RESID 8 (Q): CB 27.625 27.625 28.226 -0.601 RESID 9 (Q): N 119.722 119.722 116.623 3.099 RESID 9 (Q): HA 3.991 3.991 4.226 -0.235 RESID 9 (Q): C 179.015 179.015 178.261 0.754 RESID 9 (Q): CA 58.499 58.499 57.297 1.202 RESID 9 (Q): CB 27.823 27.823 28.260 -0.437 RESID 10 (T): N 117.989 117.989 118.015 -0.026 RESID 10 (T): HA 3.624 3.624 3.914 -0.290 RESID 10 (T): C 175.424 175.424 175.716 -0.292 RESID 10 (T): CA 66.689 66.689 66.555 0.134 RESID 10 (T): CB 67.309 67.309 68.566 -1.257 RESID 11 (A): N 124.197 124.197 123.826 0.371 RESID 11 (A): HA 3.954 3.954 4.093 -0.139 RESID 11 (A): C 180.261 180.261 178.939 1.322 RESID 11 (A): CA 55.441 55.441 55.358 0.083 RESID 11 (A): CB 17.787 17.787 18.106 -0.319 RESID 12 (Q): N 116.534 116.534 115.668 0.866 RESID 12 (Q): HA 3.894 3.894 3.987 -0.093 RESID 12 (Q): C 178.687 178.687 177.814 0.873 RESID 12 (Q): CA 58.094 58.094 57.991 0.103 RESID 12 (Q): CB 27.890 27.890 28.164 -0.274 RESID 13 (E): N 121.695 121.695 120.250 1.445 RESID 13 (E): HA 3.652 3.652 3.829 -0.177 RESID 13 (E): C 178.191 178.191 178.731 -0.540 RESID 13 (E): CA 58.995 58.995 58.669 0.326 RESID 13 (E): CB 28.219 28.219 29.299 -1.079 RESID 14 (V): N 119.210 119.210 119.941 -0.731 RESID 14 (V): HA 2.817 2.817 3.667 -0.850 RESID 14 (V): C 177.157 177.157 178.345 -1.188 RESID 14 (V): CA 65.978 65.978 65.592 0.386 RESID 14 (V): CB 30.934 30.934 32.016 -1.082 RESID 15 (L): N 121.125 121.125 120.280 0.845 RESID 15 (L): HA 3.663 3.663 4.211 -0.548 RESID 15 (L): C 179.097 179.097 177.607 1.490 RESID 15 (L): CA 57.935 57.935 56.923 1.012 RESID 15 (L): CB 40.898 40.898 42.071 -1.173 RESID 16 (G): N 104.873 104.873 104.465 0.408 RESID 16 (G): C 177.490 177.490 175.680 1.810 RESID 16 (G): CA 46.669 46.669 46.584 0.084 RESID 17 (Y): N 122.752 122.752 118.019 4.733 RESID 17 (Y): HA 4.587 4.587 4.564 0.023 RESID 17 (Y): C 178.789 178.789 176.936 1.853 RESID 17 (Y): CA 56.815 56.815 57.712 -0.897 RESID 17 (Y): CB 34.182 34.182 37.501 -3.319 RESID 18 (N): N 115.698 115.698 116.641 -0.943 RESID 18 (N): HA 4.481 4.481 4.999 -0.518 RESID 18 (N): C 175.851 175.851 176.329 -0.478 RESID 18 (N): CA 55.948 55.948 54.827 1.121 RESID 18 (N): CB 39.822 39.822 38.318 1.504 RESID 19 (R): N 114.982 114.982 118.139 -3.157 RESID 19 (R): HA 4.146 4.146 4.392 -0.246 RESID 19 (R): C 175.244 175.244 175.562 -0.318 RESID 19 (R): CA 55.981 55.981 56.922 -0.941 RESID 19 (R): CB 30.491 30.491 31.524 -1.033 RESID 20 (D): N 120.303 120.303 117.393 2.910 RESID 20 (D): HA 4.684 4.684 4.874 -0.190 RESID 20 (D): C 176.870 176.870 174.005 2.865 RESID 20 (D): CA 52.969 52.969 53.264 -0.295 RESID 20 (D): CB 39.905 39.905 42.660 -2.755 RESID 21 (T): N 116.502 116.502 109.538 6.964 RESID 21 (T): HA 4.667 4.667 4.023 0.644 RESID 21 (T): C 175.068 175.068 173.640 1.428 RESID 21 (T): CA 61.135 61.135 61.040 0.095 RESID 21 (T): CB 68.622 68.622 70.710 -2.088 RESID 22 (S): N 119.005 119.005 120.399 -1.394 RESID 22 (S): HA 4.865 4.865 4.387 0.478 RESID 22 (S): C 173.891 173.891 174.733 -0.842 RESID 22 (S): CA 57.432 57.432 58.065 -0.633 RESID 22 (S): CB 65.304 65.304 63.579 1.725 RESID 23 (G): N 109.247 109.247 114.525 -5.278 RESID 23 (G): C 174.150 174.150 173.723 0.427 RESID 23 (G): CA 45.737 45.737 45.647 0.090 RESID 24 (W): N 120.504 120.504 117.418 3.086 RESID 24 (W): HA 4.270 4.270 5.330 -1.060 RESID 24 (W): C 176.024 176.024 174.169 1.855 RESID 24 (W): CA 56.522 56.522 53.239 3.283 RESID 24 (W): CB 29.949 29.949 31.300 -1.351 RESID 25 (K): N 124.399 124.399 118.532 5.867 RESID 25 (K): HA 4.502 4.502 4.555 -0.053 RESID 25 (K): C 176.084 176.084 174.333 1.751 RESID 25 (K): CA 54.223 54.223 55.677 -1.454 RESID 25 (K): CB 33.853 33.853 36.170 -2.317 RESID 26 (V): N 126.821 126.821 122.984 3.837 RESID 26 (V): HA 3.973 3.973 4.209 -0.236 RESID 26 (V): C 176.604 176.604 176.051 0.553 RESID 26 (V): CA 64.412 64.412 62.936 1.476 RESID 26 (V): CB 31.115 31.115 31.264 -0.149 RESID 27 (V): N 124.356 124.356 125.650 -1.294 RESID 27 (V): HA 4.462 4.462 4.096 0.366 RESID 27 (V): C 175.963 175.963 175.053 0.910 RESID 27 (V): CA 61.863 61.863 62.531 -0.668 RESID 27 (V): CB 33.011 33.011 32.882 0.129 RESID 28 (K): N 120.454 120.454 119.968 0.486 RESID 28 (K): HA 4.407 4.407 4.529 -0.122 RESID 28 (K): C 173.212 173.212 173.874 -0.662 RESID 28 (K): CA 56.598 56.598 56.009 0.589 RESID 28 (K): CB 35.983 35.983 34.875 1.108 RESID 29 (T): N 120.504 120.504 113.986 6.518 RESID 29 (T): HA 5.244 5.244 4.932 0.312 RESID 29 (T): C 174.018 174.018 173.577 0.441 RESID 29 (T): CA 59.868 59.868 60.332 -0.464 RESID 29 (T): CB 70.256 70.256 72.020 -1.764 RESID 30 (S): N 120.172 120.172 118.273 1.899 RESID 30 (S): HA 4.659 4.659 4.717 -0.058 RESID 30 (S): C 173.559 173.559 174.813 -1.254 RESID 30 (S): CA 57.151 57.151 58.994 -1.843 RESID 30 (S): CB 64.401 64.401 64.183 0.217 RESID 31 (K): N 124.389 124.389 120.071 4.318 RESID 31 (K): HA 4.402 4.402 4.469 -0.067 RESID 31 (K): CA 57.077 57.077 56.712 0.365 RESID 31 (K): CB 29.046 29.046 33.197 -4.151 RESID 32 (K): HA 3.746 3.746 4.364 -0.618 RESID 32 (K): C 175.741 175.741 174.191 1.550 RESID 32 (K): CA 57.253 57.253 57.059 0.193 RESID 32 (K): CB 29.089 29.089 34.159 -5.070 RESID 33 (I): N 124.429 124.429 114.507 9.922 RESID 33 (I): HA 4.664 4.664 4.717 -0.053 RESID 33 (I): C 175.558 175.558 174.417 1.141 RESID 33 (I): CA 59.961 59.961 59.021 0.940 RESID 33 (I): CB 38.530 38.530 40.725 -2.195 RESID 34 (T): N 120.542 120.542 118.403 2.139 RESID 34 (T): HA 4.946 4.946 4.786 0.160 RESID 34 (T): C 173.716 173.716 173.464 0.252 RESID 34 (T): CA 61.772 61.772 61.818 -0.046 RESID 34 (T): CB 70.808 70.808 70.276 0.532 RESID 35 (V): N 127.355 127.355 125.217 2.138 RESID 35 (V): HA 4.914 4.914 5.249 -0.335 RESID 35 (V): C 174.900 174.900 174.739 0.161 RESID 35 (V): CA 60.669 60.669 59.325 1.344 RESID 35 (V): CB 33.014 33.014 32.488 0.526 RESID 36 (S): N 123.669 123.669 124.757 -1.088 RESID 36 (S): HA 5.852 5.852 4.931 0.921 RESID 36 (S): C 172.609 172.609 173.498 -0.889 RESID 36 (S): CA 56.620 56.620 56.366 0.254 RESID 36 (S): CB 66.104 66.104 63.486 2.618 RESID 37 (S): N 115.683 115.683 120.926 -5.243 RESID 37 (S): HA 5.822 5.822 5.360 0.462 RESID 37 (S): C 173.183 173.183 173.983 -0.800 RESID 37 (S): CA 56.845 56.845 56.313 0.532 RESID 37 (S): CB 67.888 67.888 64.823 3.065 RESID 38 (K): N 117.976 117.976 121.270 -3.294 RESID 38 (K): HA 4.290 4.290 4.813 -0.523 RESID 38 (K): C 173.875 173.875 174.859 -0.984 RESID 38 (K): CA 54.917 54.917 54.407 0.510 RESID 38 (K): CB 34.697 34.697 36.618 -1.921 RESID 39 (A): N 122.788 122.788 123.827 -1.039 RESID 39 (A): HA 4.139 4.139 4.380 -0.241 RESID 39 (A): C 178.207 178.207 177.387 0.820 RESID 39 (A): CA 52.492 52.492 52.722 -0.230 RESID 39 (A): CB 17.512 17.512 18.667 -1.155 RESID 40 (S): N 115.317 115.317 119.916 -4.599 RESID 40 (S): HA 3.991 3.991 4.147 -0.156 RESID 40 (S): C 175.788 175.788 176.136 -0.348 RESID 40 (S): CA 57.766 57.766 61.075 -3.309 RESID 40 (S): CB 62.928 62.928 63.559 -0.631 RESID 41 (R): N 124.352 124.352 117.088 7.264 RESID 41 (R): HA 4.332 4.332 3.986 0.346 RESID 41 (R): C 176.820 176.820 176.252 0.568 RESID 41 (R): CA 55.609 55.609 58.506 -2.897 RESID 41 (R): CB 29.732 29.732 27.810 1.922 RESID 42 (K): N 117.484 117.484 119.499 -2.015 RESID 42 (K): HA 4.138 4.138 4.229 -0.091 RESID 42 (K): C 174.695 174.695 175.542 -0.847 RESID 42 (K): CA 54.752 54.752 56.547 -1.795 RESID 42 (K): CB 32.317 32.317 32.797 -0.480 RESID 43 (F): N 115.567 115.567 117.541 -1.974 RESID 43 (F): HA 4.480 4.480 4.491 -0.011 RESID 43 (F): C 172.238 172.238 173.778 -1.540 RESID 43 (F): CA 54.147 54.147 56.036 -1.889 RESID 43 (F): CB 38.506 38.506 41.256 -2.750 RESID 44 (H): N 118.366 118.366 124.281 -5.915 RESID 44 (H): HA 4.657 4.657 4.410 0.247 RESID 44 (H): C 173.209 173.209 173.914 -0.705 RESID 44 (H): CA 54.180 54.180 56.798 -2.618 RESID 44 (H): CB 27.387 27.387 27.528 -0.141 RESID 45 (G): N 113.131 113.131 110.072 3.059 RESID 45 (G): C 170.998 170.998 171.980 -0.982 RESID 45 (G): CA 44.204 44.204 44.886 -0.682 RESID 46 (N): N 117.871 117.871 117.991 -0.120 RESID 46 (N): HA 4.936 4.936 5.039 -0.103 RESID 46 (N): C 172.941 172.941 173.388 -0.447 RESID 46 (N): CA 52.825 52.825 52.234 0.591 RESID 46 (N): CB 40.700 40.700 40.789 -0.089 RESID 47 (L): N 122.499 122.499 122.660 -0.161 RESID 47 (L): HA 4.798 4.798 4.921 -0.123 RESID 47 (L): C 174.649 174.649 174.687 -0.038 RESID 47 (L): CA 53.634 53.634 53.628 0.006 RESID 47 (L): CB 42.959 42.959 45.035 -2.076 RESID 48 (Y): N 123.099 123.099 121.808 1.291 RESID 48 (Y): HA 5.307 5.307 5.243 0.064 RESID 48 (Y): C 174.407 174.407 174.306 0.101 RESID 48 (Y): CA 57.407 57.407 56.348 1.059 RESID 48 (Y): CB 42.205 42.205 42.069 0.136 RESID 49 (R): N 121.786 121.786 124.061 -2.275 RESID 49 (R): HA 4.892 4.892 4.818 0.074 RESID 49 (R): C 174.594 174.594 174.015 0.579 RESID 49 (R): CA 53.395 53.395 54.582 -1.187 RESID 49 (R): CB 33.130 33.130 32.328 0.803 RESID 50 (V): N 129.112 129.112 125.916 3.196 RESID 50 (V): HA 5.176 5.176 4.659 0.517 RESID 50 (V): C 173.153 173.153 173.633 -0.480 RESID 50 (V): CA 59.039 59.039 60.312 -1.273 RESID 50 (V): CB 33.643 33.643 35.330 -1.687 RESID 51 (E): N 125.509 125.509 129.022 -3.513 RESID 51 (E): HA 5.616 5.616 5.200 0.416 RESID 51 (E): C 174.947 174.947 174.854 0.093 RESID 51 (E): CA 53.530 53.530 54.959 -1.429 RESID 51 (E): CB 34.069 34.069 33.182 0.887 RESID 52 (G): N 108.717 108.717 112.558 -3.841 RESID 52 (G): C 170.020 170.020 171.957 -1.937 RESID 52 (G): CA 44.267 44.267 44.393 -0.126 RESID 53 (I): N 119.599 119.599 122.727 -3.128 RESID 53 (I): HA 4.916 4.916 4.625 0.291 RESID 53 (I): C 176.261 176.261 175.304 0.957 RESID 53 (I): CA 58.666 58.666 60.878 -2.212 RESID 53 (I): CB 38.514 38.514 39.578 -1.064 RESID 54 (I): N 126.831 126.831 128.164 -1.333 RESID 54 (I): HA 4.562 4.562 4.541 0.021 RESID 54 (I): CA 54.774 54.774 57.931 -3.157 RESID 54 (I): CB 39.352 39.352 39.089 0.263 RESID 55 (P): C 173.631 173.631 175.922 -2.291 RESID 55 (P): CA 62.024 62.024 62.813 -0.789 RESID 55 (P): CB 26.734 26.734 29.919 -3.185 RESID 56 (E): N 122.765 122.765 119.117 3.648 RESID 56 (E): HA 4.528 4.528 4.644 -0.116 RESID 56 (E): C 174.166 174.166 174.702 -0.536 RESID 56 (E): CA 53.885 53.885 53.407 0.478 RESID 56 (E): CB 33.707 33.707 33.265 0.442 RESID 57 (S): N 119.748 119.748 114.596 5.152 RESID 57 (S): HA 4.144 4.144 5.185 -1.041 RESID 57 (S): CA 56.583 56.583 55.546 1.037 RESID 57 (S): CB 62.633 62.633 63.127 -0.493 RESID 58 (P): C 179.614 179.614 177.537 2.077 RESID 58 (P): CA 65.360 65.360 64.523 0.837 RESID 58 (P): CB 30.461 30.461 32.008 -1.547 RESID 59 (A): N 120.864 120.864 122.115 -1.251 RESID 59 (A): HA 4.519 4.519 4.096 0.423 RESID 59 (A): C 179.421 179.421 179.310 0.111 RESID 59 (A): CA 54.970 54.970 54.839 0.131 RESID 59 (A): CB 18.206 18.206 18.255 -0.049 RESID 60 (K): N 119.663 119.663 119.205 0.458 RESID 60 (K): HA 3.876 3.876 4.036 -0.160 RESID 60 (K): C 179.075 179.075 178.778 0.297 RESID 60 (K): CA 58.527 58.527 57.904 0.623 RESID 60 (K): CB 31.790 31.790 31.496 0.294 RESID 61 (L): N 120.274 120.274 120.032 0.242 RESID 61 (L): HA 4.395 4.395 4.538 -0.143 RESID 61 (L): C 177.429 177.429 178.429 -1.000 RESID 61 (L): CA 56.969 56.969 58.601 -1.632 RESID 61 (L): CB 41.168 41.168 41.771 -0.603 RESID 62 (S): N 112.635 112.635 111.627 1.008 RESID 62 (S): HA 3.967 3.967 4.138 -0.171 RESID 62 (S): C 175.145 175.145 174.887 0.258 RESID 62 (S): CA 61.731 61.731 59.934 1.796 RESID 62 (S): CB 63.288 63.288 62.799 0.489 RESID 63 (D): N 121.374 121.374 120.421 0.953 RESID 63 (D): HA 4.393 4.393 4.446 -0.053 RESID 63 (D): C 177.564 177.564 178.491 -0.927 RESID 63 (D): CA 57.802 57.802 56.224 1.578 RESID 63 (D): CB 41.339 41.339 41.375 -0.036 RESID 64 (F): N 119.423 119.423 118.631 0.792 RESID 64 (F): HA 3.864 3.864 4.943 -1.079 RESID 64 (F): C 176.624 176.624 177.159 -0.535 RESID 64 (F): CA 60.486 60.486 59.801 0.685 RESID 64 (F): CB 39.444 39.444 39.630 -0.187 RESID 65 (L): N 115.895 115.895 116.448 -0.553 RESID 65 (L): HA 3.881 3.881 3.873 0.008 RESID 65 (L): C 177.118 177.118 176.964 0.154 RESID 65 (L): CA 55.675 55.675 53.855 1.820 RESID 65 (L): CB 42.014 42.014 40.476 1.538 RESID 66 (Y): N 120.553 120.553 119.891 0.662 RESID 66 (Y): HA 4.283 4.283 3.911 0.372 RESID 66 (Y): C 176.452 176.452 176.417 0.035 RESID 66 (Y): CA 59.331 59.331 60.113 -0.782 RESID 66 (Y): CB 40.722 40.722 38.415 2.307 RESID 67 (Q): N 115.881 115.881 112.101 3.780 RESID 67 (Q): HA 3.934 3.934 3.807 0.127 RESID 67 (Q): C 177.130 177.130 175.209 1.921 RESID 67 (Q): CA 55.503 55.503 58.194 -2.691 RESID 67 (Q): CB 27.959 27.959 26.967 0.992 RESID 68 (T): N 110.296 110.296 114.764 -4.468 RESID 68 (T): HA 4.292 4.292 4.498 -0.206 RESID 68 (T): C 177.759 177.759 174.301 3.458 RESID 68 (T): CA 62.585 62.585 61.588 0.997 RESID 68 (T): CB 68.860 68.860 69.305 -0.445 RESID 69 (G): N 109.779 109.779 109.805 -0.026 RESID 69 (G): C 174.517 174.517 173.896 0.621 RESID 69 (G): CA 47.352 47.352 45.754 1.598 RESID 70 (D): N 117.895 117.895 119.775 -1.880 RESID 70 (D): HA 4.838 4.838 4.829 0.009 RESID 70 (D): C 176.997 176.997 177.021 -0.024 RESID 70 (D): CA 53.570 53.570 54.517 -0.946 RESID 70 (D): CB 41.634 41.634 42.362 -0.728 RESID 71 (R): N 122.868 122.868 119.201 3.667 RESID 71 (R): HA 4.875 4.875 3.201 1.674 RESID 71 (R): C 176.407 176.407 176.933 -0.526 RESID 71 (R): CA 57.751 57.751 58.739 -0.988 RESID 71 (R): CB 29.873 29.873 29.169 0.704 RESID 72 (I): N 108.545 108.545 113.270 -4.725 RESID 72 (I): HA 3.631 3.631 3.886 -0.255 RESID 72 (I): C 176.399 176.399 176.222 0.177 RESID 72 (I): CA 61.770 61.770 62.267 -0.497 RESID 72 (I): CB 36.540 36.540 36.360 0.180 RESID 73 (T): N 114.002 114.002 113.841 0.161 RESID 73 (T): HA 3.919 3.919 4.170 -0.251 RESID 73 (T): C 174.606 174.606 175.416 -0.810 RESID 73 (T): CA 64.444 64.444 65.700 -1.256 RESID 73 (T): CB 68.375 68.375 70.065 -1.690 RESID 74 (W): N 114.518 114.518 117.143 -2.625 RESID 74 (W): HA 4.808 4.808 4.975 -0.167 RESID 74 (W): C 175.546 175.546 175.300 0.246 RESID 74 (W): CA 54.686 54.686 55.791 -1.105 RESID 74 (W): CB 30.692 30.692 29.855 0.837 RESID 75 (D): N 123.005 123.005 121.435 1.570 RESID 75 (D): HA 4.153 4.153 4.564 -0.411 RESID 75 (D): C 175.117 175.117 176.588 -1.471 RESID 75 (D): CA 52.234 52.234 54.878 -2.644 RESID 75 (D): CB 37.218 37.218 42.665 -5.447 RESID 76 (K): N 120.168 120.168 118.994 1.174 RESID 76 (K): HA 4.135 4.135 4.543 -0.408 RESID 76 (K): C 176.794 176.794 176.301 0.493 RESID 76 (K): CA 55.499 55.499 56.883 -1.384 RESID 76 (K): CB 31.013 31.013 33.729 -2.716 RESID 77 (S): N 114.046 114.046 115.517 -1.471 RESID 77 (S): HA 4.265 4.265 4.731 -0.466 RESID 77 (S): C 173.582 173.582 172.690 0.892 RESID 77 (S): CA 59.743 59.743 58.591 1.152 RESID 77 (S): CB 63.740 63.740 64.603 -0.862 RESID 78 (L): N 119.968 119.968 121.363 -1.395 RESID 78 (L): HA 4.667 4.667 4.542 0.125 RESID 78 (L): C 175.475 175.475 176.223 -0.748 RESID 78 (L): CA 53.478 53.478 53.758 -0.280 RESID 78 (L): CB 44.631 44.631 43.937 0.694 RESID 79 (Q): N 115.931 115.931 115.786 0.145 RESID 79 (Q): HA 4.392 4.392 4.426 -0.034 RESID 79 (Q): C 175.220 175.220 174.458 0.762 RESID 79 (Q): CA 56.317 56.317 55.910 0.408 RESID 79 (Q): CB 31.409 31.409 32.272 -0.863 RESID 80 (V): N 118.138 118.138 119.770 -1.632 RESID 80 (V): HA 3.987 3.987 4.425 -0.438 RESID 80 (V): C 173.205 173.205 174.135 -0.930 RESID 80 (V): CA 61.277 61.277 60.729 0.548 RESID 80 (V): CB 37.170 37.170 33.661 3.509 RESID 81 (Y): N 128.849 128.849 125.116 3.733 RESID 81 (Y): HA 4.662 4.662 5.235 -0.573 RESID 81 (Y): C 172.310 172.310 174.781 -2.471 RESID 81 (Y): CA 58.316 58.316 55.072 3.244 RESID 81 (Y): CB 38.789 38.789 40.499 -1.710 RESID 82 (N): N 121.701 121.701 120.163 1.538 RESID 82 (N): HA 5.040 5.040 4.822 0.218 RESID 82 (N): C 173.823 173.823 173.447 0.376 RESID 82 (N): CA 50.592 50.592 53.039 -2.447 RESID 82 (N): CB 41.113 41.113 41.605 -0.492 RESID 83 (M): N 124.666 124.666 125.916 -1.250 RESID 83 (M): HA 4.677 4.677 4.424 0.253 RESID 83 (M): C 175.280 175.280 176.089 -0.809 RESID 83 (M): CA 55.918 55.918 56.611 -0.693 RESID 83 (M): CB 31.103 31.103 32.614 -1.510 RESID 84 (V): N 120.486 120.486 123.181 -2.695 RESID 84 (V): HA 4.378 4.378 4.213 0.165 RESID 84 (V): C 175.646 175.646 176.035 -0.389 RESID 84 (V): CA 61.463 61.463 62.673 -1.210 RESID 84 (V): CB 32.106 32.106 32.499 -0.393 RESID 85 (H): N 119.123 119.123 120.917 -1.794 RESID 85 (H): HA 4.504 4.504 4.715 -0.211 RESID 85 (H): C 172.377 172.377 173.731 -1.354 RESID 85 (H): CA 56.983 56.983 55.387 1.596 RESID 85 (H): CB 32.759 32.759 30.669 2.090 RESID 86 (R): N 130.951 130.951 126.382 4.569 RESID 86 (R): HA 4.284 4.284 4.204 0.080 RESID 86 (R): C 174.136 174.136 175.022 -0.886 RESID 86 (R): CA 55.936 55.936 54.700 1.236 RESID 86 (R): CB 29.547 29.547 31.292 -1.745 RESID 87 (I): N 128.363 128.363 119.496 8.867 RESID 87 (I): HA 3.873 3.873 4.021 -0.148 RESID 87 (I): C 175.677 175.677 175.963 -0.286 RESID 87 (I): CA 63.172 63.172 60.830 2.342 RESID 87 (I): CB 38.594 38.594 38.108 0.486 RESID 88 (D): N 116.735 116.735 119.460 -2.725 RESID 88 (D): HA 4.514 4.514 4.696 -0.182 RESID 88 (D): CA 53.431 53.431 53.079 0.352 RESID 88 (D): CB 39.982 39.982 43.035 -3.053 RESID 89 (S): HA 4.165 4.165 4.250 -0.085 RESID 89 (S): C 174.905 174.905 173.559 1.346 RESID 89 (S): CA 61.560 61.560 59.773 1.787 RESID 89 (S): CB 63.238 63.238 62.967 0.272 RESID 90 (D): N 121.157 121.157 115.945 5.212 RESID 90 (D): HA 4.893 4.893 4.687 0.206 RESID 90 (D): C 174.653 174.653 174.054 0.599 RESID 90 (D): CA 54.794 54.794 53.302 1.492 RESID 90 (D): CB 43.415 43.415 40.571 2.844 RESID 91 (T): N 114.317 114.317 114.962 -0.645 RESID 91 (T): HA 5.866 5.866 4.570 1.296 RESID 91 (T): C 174.424 174.424 172.252 2.172 RESID 91 (T): CA 61.596 61.596 61.623 -0.027 RESID 91 (T): CB 68.970 68.970 70.574 -1.604 RESID 92 (F): N 124.215 124.215 125.359 -1.144 RESID 92 (F): HA 4.934 4.934 4.779 0.155 RESID 92 (F): C 170.565 170.565 174.070 -3.505 RESID 92 (F): CA 56.119 56.119 55.987 0.132 RESID 92 (F): CB 41.015 41.015 43.507 -2.492 RESID 93 (I): N 118.597 118.597 117.605 0.992 RESID 93 (I): HA 4.807 4.807 4.838 -0.031 RESID 93 (I): C 174.565 174.565 174.396 0.169 RESID 93 (I): CA 57.936 57.936 59.694 -1.758 RESID 93 (I): CB 36.938 36.938 41.306 -4.368 RESID 94 (C): N 130.103 130.103 123.706 6.397 RESID 94 (C): HA 5.034 5.034 4.947 0.087 RESID 94 (C): C 172.476 172.476 174.160 -1.684 RESID 94 (C): CA 55.248 55.248 56.469 -1.221 RESID 94 (C): CB 31.075 31.075 30.497 0.578 RESID 95 (H): N 128.284 128.284 127.195 1.089 RESID 95 (H): HA 5.569 5.569 5.287 0.282 RESID 95 (H): C 173.386 173.386 174.405 -1.019 RESID 95 (H): CA 52.498 52.498 55.167 -2.669 RESID 95 (H): CB 34.160 34.160 29.755 4.405 RESID 96 (T): N 124.458 124.458 124.933 -0.475 RESID 96 (T): HA 4.827 4.827 4.721 0.106 RESID 96 (T): C 174.121 174.121 173.816 0.305 RESID 96 (T): CA 61.040 61.040 62.059 -1.020 RESID 96 (T): CB 70.662 70.662 69.419 1.243 RESID 97 (I): N 122.996 122.996 129.723 -6.727 RESID 97 (I): HA 4.515 4.515 4.416 0.099 RESID 97 (I): C 177.083 177.083 176.047 1.036 RESID 97 (I): CA 60.245 60.245 59.994 0.251 RESID 97 (I): CB 40.306 40.306 36.160 4.146 RESID 98 (T): N 120.193 120.193 123.688 -3.495 RESID 98 (T): HA 4.638 4.638 4.633 0.005 RESID 98 (T): C 174.673 174.673 172.983 1.690 RESID 98 (T): CA 62.118 62.118 60.434 1.684 RESID 98 (T): CB 70.283 70.283 71.495 -1.212 RESID 99 (Q): N 116.025 116.025 126.810 -10.785 RESID 99 (Q): HA 4.285 4.285 4.716 -0.431 RESID 99 (Q): C 175.903 175.903 175.081 0.822 RESID 99 (Q): CA 55.308 55.308 54.524 0.784 RESID 99 (Q): CB 28.375 28.375 29.309 -0.934 RESID 100 (S): N 115.526 115.526 116.483 -0.957 RESID 100 (S): HA 4.198 4.198 4.374 -0.176 RESID 100 (S): C 174.014 174.014 173.846 0.168 RESID 100 (S): CA 58.264 58.264 58.559 -0.295 RESID 100 (S): CB 63.736 63.736 62.989 0.747 RESID 101 (F): N 121.309 121.309 121.723 -0.414 RESID 101 (F): HA 4.681 4.681 4.460 0.221 RESID 101 (F): C 175.259 175.259 175.722 -0.463 RESID 101 (F): CA 56.171 56.171 58.961 -2.790 RESID 101 (F): CB 40.649 40.649 38.695 1.954 RESID 102 (A): N 123.242 123.242 130.482 -7.240 RESID 102 (A): HA 4.118 4.118 4.109 0.009 RESID 102 (A): C 178.263 178.263 176.901 1.362 RESID 102 (A): CA 52.884 52.884 54.162 -1.278 RESID 102 (A): CB 17.814 17.814 19.008 -1.194 RESID 103 (V): N 119.609 119.609 115.250 4.359 RESID 103 (V): HA 3.634 3.634 4.146 -0.512 RESID 103 (V): C 176.103 176.103 175.237 0.866 RESID 103 (V): CA 62.671 62.671 61.575 1.096 RESID 103 (V): CB 30.424 30.424 32.041 -1.617 RESID 104 (G): N 110.018 110.018 108.031 1.987 RESID 104 (G): C 174.127 174.127 174.440 -0.313 RESID 104 (G): CA 44.724 44.724 44.582 0.142 RESID 105 (S): N 115.066 115.066 115.811 -0.745 RESID 105 (S): HA 4.143 4.143 4.351 -0.208 RESID 105 (S): C 174.142 174.142 173.834 0.308 RESID 105 (S): CA 59.031 59.031 59.712 -0.680 RESID 105 (S): CB 62.920 62.920 63.603 -0.683 RESID 106 (I): N 121.510 121.510 119.914 1.596 RESID 106 (I): HA 4.144 4.144 4.219 -0.075 RESID 106 (I): C 175.253 175.253 175.262 -0.009 RESID 106 (I): CA 60.849 60.849 60.004 0.845 RESID 106 (I): CB 38.332 38.332 40.784 -2.452 RESID 107 (S): N 122.966 122.966 122.811 0.155 RESID 107 (S): HA 4.490 4.490 4.838 -0.348 RESID 107 (S): CA 57.708 57.708 55.786 1.922 RESID 107 (S): CB 61.737 61.737 62.383 -0.646 RESID 108 (P): HA 4.453 4.453 4.459 -0.006 RESID 108 (P): C 170.083 170.083 176.149 -6.066 RESID 108 (P): CA 64.208 64.208 63.405 0.803 RESID 108 (P): CB 31.576 31.576 32.065 -0.489 RESID 109 (R): N 125.119 125.119 121.230 3.889 RESID 109 (R): HA 3.884 3.884 4.487 -0.603 RESID 109 (R): C 175.759 175.759 174.402 1.357 RESID 109 (R): CA 52.507 52.507 54.665 -2.158 RESID 109 (R): CB 35.416 35.416 33.214 2.202 RESID 110 (D): N 116.862 116.862 120.980 -4.118 RESID 110 (D): HA 5.446 5.446 4.771 0.675 RESID 110 (D): C 173.021 173.021 174.583 -1.562 RESID 110 (D): CA 50.665 50.665 52.996 -2.331 RESID 110 (D): CB 45.168 45.168 42.598 2.570 RESID 111 (F): N 113.819 113.819 125.948 -12.129 RESID 111 (F): HA 4.794 4.794 4.810 -0.016 RESID 111 (F): C 174.977 174.977 174.666 0.311 RESID 111 (F): CA 56.057 56.057 55.854 0.203 RESID 111 (F): CB 43.518 43.518 41.602 1.916 RESID 112 (I): N 123.640 123.640 124.878 -1.238 RESID 112 (I): HA 4.963 4.963 5.099 -0.136 RESID 112 (I): C 173.909 173.909 174.696 -0.787 RESID 112 (I): CA 57.348 57.348 59.214 -1.866 RESID 112 (I): CB 37.257 37.257 38.035 -0.778 RESID 113 (D): N 122.567 122.567 125.501 -2.934 RESID 113 (D): HA 5.307 5.307 4.861 0.446 RESID 113 (D): C 173.411 173.411 175.463 -2.052 RESID 113 (D): CA 52.060 52.060 54.082 -2.022 RESID 113 (D): CB 44.810 44.810 42.241 2.569 RESID 114 (L): N 123.507 123.507 128.897 -5.390 RESID 114 (L): HA 4.450 4.450 4.437 0.013 RESID 114 (L): C 174.315 174.315 175.106 -0.791 RESID 114 (L): CA 53.454 53.454 55.068 -1.613 RESID 114 (L): CB 44.149 44.149 42.614 1.535 RESID 115 (V): N 130.569 130.569 128.576 1.993 RESID 115 (V): HA 4.400 4.400 4.917 -0.517 RESID 115 (V): C 173.296 173.296 173.344 -0.048 RESID 115 (V): CA 61.470 61.470 59.404 2.066 RESID 115 (V): CB 32.174 32.174 34.143 -1.969 RESID 116 (Y): N 126.918 126.918 131.218 -4.300 RESID 116 (Y): HA 6.164 6.164 5.103 1.061 RESID 116 (Y): C 173.673 173.673 174.339 -0.666 RESID 116 (Y): CA 53.935 53.935 55.940 -2.005 RESID 116 (Y): CB 43.076 43.076 39.889 3.187 RESID 117 (I): N 126.112 126.112 131.169 -5.057 RESID 117 (I): HA 5.021 5.021 4.699 0.322 RESID 117 (I): CA 57.189 57.189 61.047 -3.858 RESID 117 (I): CB 40.943 40.943 37.750 3.193 RESID 118 (K): HA 3.780 3.780 4.660 -0.880 RESID 118 (K): C 173.257 173.257 174.923 -1.666 RESID 118 (K): CA 54.140 54.140 54.485 -0.345 RESID 118 (K): CB 35.249 35.249 33.899 1.350 RESID 119 (R): N 125.399 125.399 126.916 -1.517 RESID 119 (R): HA 4.804 4.804 5.215 -0.411 RESID 119 (R): C 175.845 175.845 175.793 0.052 RESID 119 (R): CA 54.840 54.840 54.314 0.526 RESID 119 (R): CB 29.686 29.686 29.983 -0.297 RESID 120 (Y): N 122.871 122.871 126.092 -3.221 RESID 120 (Y): HA 4.501 4.501 4.407 0.094 RESID 120 (Y): C 175.827 175.827 175.611 0.216 RESID 120 (Y): CA 57.006 57.006 57.468 -0.462 RESID 120 (Y): CB 40.326 40.326 38.121 2.205 RESID 121 (E): N 119.532 119.532 128.226 -8.694 RESID 121 (E): HA 4.147 4.147 3.935 0.212 RESID 121 (E): C 176.649 176.649 177.066 -0.417 RESID 121 (E): CA 56.898 56.898 57.795 -0.897 RESID 121 (E): CB 29.281 29.281 28.126 1.155 RESID 122 (G): N 109.404 109.404 112.148 -2.744 RESID 122 (G): C 175.257 175.257 174.225 1.032 RESID 122 (G): CA 45.799 45.799 45.651 0.148 RESID 123 (N): N 112.914 112.914 117.179 -4.265 RESID 123 (N): HA 4.328 4.328 4.883 -0.555 RESID 123 (N): C 171.712 171.712 173.941 -2.229 RESID 123 (N): CA 54.040 54.040 54.077 -0.037 RESID 123 (N): CB 36.694 36.694 41.621 -4.927 RESID 124 (M): N 114.896 114.896 117.520 -2.624 RESID 124 (M): HA 5.182 5.182 5.165 0.017 RESID 124 (M): C 173.877 173.877 174.055 -0.178 RESID 124 (M): CA 53.750 53.750 55.860 -2.110 RESID 124 (M): CB 34.239 34.239 37.028 -2.789 RESID 125 (N): N 124.535 124.535 123.703 0.832 RESID 125 (N): HA 5.566 5.566 5.273 0.293 RESID 125 (N): C 173.916 173.916 174.701 -0.785 RESID 125 (N): CA 51.420 51.420 52.358 -0.938 RESID 125 (N): CB 42.107 42.107 38.777 3.330 RESID 126 (I): N 120.766 120.766 122.665 -1.899 RESID 126 (I): HA 5.400 5.400 4.857 0.543 RESID 126 (I): C 175.992 175.992 174.215 1.777 RESID 126 (I): CA 60.229 60.229 59.144 1.085 RESID 126 (I): CB 40.568 40.568 41.073 -0.505 RESID 127 (I): N 131.913 131.913 124.663 7.250 RESID 127 (I): HA 5.050 5.050 4.824 0.226 RESID 127 (I): C 174.799 174.799 175.131 -0.332 RESID 127 (I): CA 59.891 59.891 59.408 0.483 RESID 127 (I): CB 39.772 39.772 37.337 2.435 RESID 128 (S): N 122.400 122.400 125.313 -2.913 RESID 128 (S): HA 5.580 5.580 4.795 0.785 RESID 128 (S): C 172.763 172.763 174.305 -1.542 RESID 128 (S): CA 56.187 56.187 58.472 -2.285 RESID 128 (S): CB 66.656 66.656 63.506 3.150 RESID 129 (S): N 113.947 113.947 123.194 -9.247 RESID 129 (S): HA 5.704 5.704 5.339 0.365 RESID 129 (S): C 172.571 172.571 173.651 -1.080 RESID 129 (S): CA 55.889 55.889 57.313 -1.424 RESID 129 (S): CB 66.425 66.425 65.523 0.902 RESID 130 (K): N 117.050 117.050 124.275 -7.225 RESID 130 (K): HA 3.882 3.882 4.953 -1.071 RESID 130 (K): C 174.646 174.646 176.118 -1.472 RESID 130 (K): CA 55.295 55.295 54.603 0.692 RESID 130 (K): CB 35.341 35.341 36.075 -0.734 RESID 131 (S): N 122.397 122.397 121.117 1.280 RESID 131 (S): HA 4.468 4.468 4.874 -0.406 RESID 131 (S): C 172.284 172.284 174.658 -2.374 RESID 131 (S): CA 59.160 59.160 58.592 0.568 RESID 131 (S): CB 63.528 63.528 62.577 0.951 RESID 132 (V): N 110.802 110.802 124.191 -13.389 RESID 132 (V): HA 4.664 4.664 4.150 0.514 RESID 132 (V): C 174.298 174.298 174.741 -0.443 RESID 132 (V): CA 58.311 58.311 60.435 -2.124 RESID 132 (V): CB 36.268 36.268 35.224 1.044 RESID 133 (D): N 120.638 120.638 130.097 -9.459 RESID 133 (D): HA 4.669 4.669 3.941 0.728 RESID 133 (D): C 175.097 175.097 174.938 0.159 RESID 133 (D): CA 53.626 53.626 53.247 0.379 RESID 133 (D): CB 41.293 41.293 39.283 2.010 RESID 134 (F): N 124.955 124.955 122.803 2.152 RESID 134 (F): HA 5.197 5.197 5.200 -0.003 RESID 134 (F): CA 53.945 53.945 55.138 -1.193 RESID 134 (F): CB 41.914 41.914 38.710 3.204 RESID 135 (P): HA 4.156 4.156 3.927 0.229 RESID 135 (P): C 176.345 176.345 176.736 -0.391 RESID 135 (P): CA 64.849 64.849 65.615 -0.766 RESID 135 (P): CB 31.656 31.656 31.122 0.534 RESID 136 (E): N 114.527 114.527 114.159 0.368 RESID 136 (E): HA 3.775 3.775 3.941 -0.166 RESID 136 (E): C 175.166 175.166 177.524 -2.358 RESID 136 (E): CA 57.898 57.898 58.028 -0.130 RESID 136 (E): CB 29.097 29.097 29.066 0.031 RESID 137 (Y): N 117.394 117.394 121.176 -3.782 RESID 137 (Y): HA 4.508 4.508 4.404 0.104 RESID 137 (Y): CA 55.684 55.684 60.765 -5.081 RESID 137 (Y): CB 39.825 39.825 36.977 2.848 RESID 139 (P): HA 4.302 4.302 4.658 -0.356 RESID 139 (P): C 175.921 175.921 176.364 -0.443 RESID 139 (P): CA 63.487 63.487 61.776 1.711 RESID 139 (P): CB 31.420 31.420 33.782 -2.362 RESID 140 (S): N 120.624 120.624 112.841 7.783 RESID 140 (S): HA 4.801 4.801 4.835 -0.034 RESID 140 (S): C 174.609 174.609 175.497 -0.888 RESID 140 (S): CA 56.170 56.170 57.076 -0.906 RESID 140 (S): CB 66.261 66.261 64.301 1.960 RESID 141 (S): N 114.421 114.421 116.095 -1.674 RESID 141 (S): HA 3.930 3.930 4.452 -0.522 RESID 141 (S): C 175.136 175.136 175.309 -0.173 RESID 141 (S): CA 59.248 59.248 59.786 -0.538 RESID 141 (S): CB 62.890 62.890 63.362 -0.472 RESID 142 (N): N 117.111 117.111 119.925 -2.814 RESID 142 (N): HA 4.138 4.138 4.445 -0.307 RESID 142 (N): C 173.560 173.560 174.535 -0.975 RESID 142 (N): CA 54.284 54.284 54.981 -0.697 RESID 142 (N): CB 38.419 38.419 38.554 -0.135 RESID 143 (Y): N 113.817 113.817 117.328 -3.511 RESID 143 (Y): HA 4.667 4.667 4.624 0.043 RESID 143 (Y): C 175.094 175.094 175.113 -0.019 RESID 143 (Y): CA 54.238 54.238 56.933 -2.695 RESID 143 (Y): CB 41.456 41.456 37.998 3.458 RESID 144 (I): N 123.405 123.405 123.738 -0.333 RESID 144 (I): HA 3.986 3.986 4.593 -0.607 RESID 144 (I): C 174.733 174.733 175.175 -0.442 RESID 144 (I): CA 60.407 60.407 59.311 1.096 RESID 144 (I): CB 38.228 38.228 40.357 -2.129 RESID 145 (R): N 129.790 129.790 130.336 -0.546 RESID 145 (R): HA 4.949 4.949 4.954 -0.005 RESID 145 (R): C 176.201 176.201 176.766 -0.565 RESID 145 (R): CA 52.885 52.885 55.454 -2.569 RESID 145 (R): CB 26.459 26.459 28.957 -2.498 RESID 146 (G): N 117.026 117.026 112.053 4.973 RESID 146 (G): C 171.220 171.220 174.016 -2.796 RESID 146 (G): CA 43.501 43.501 45.508 -2.006 RESID 147 (Y): N 119.717 119.717 128.166 -8.449 RESID 147 (Y): HA 4.265 4.265 4.567 -0.302 RESID 147 (Y): C 172.951 172.951 174.604 -1.653 RESID 147 (Y): CA 58.658 58.658 56.522 2.136 RESID 147 (Y): CB 42.261 42.261 38.313 3.948 RESID 148 (N): N 126.464 126.464 127.801 -1.337 RESID 148 (N): HA 5.002 5.002 4.753 0.249 RESID 148 (N): C 175.217 175.217 174.705 0.512 RESID 148 (N): CA 52.824 52.824 52.586 0.238 RESID 148 (N): CB 37.764 37.764 37.824 -0.060 RESID 149 (H): N 125.914 125.914 125.308 0.606 RESID 149 (H): HA 4.493 4.493 4.358 0.135 RESID 149 (H): CA 57.073 57.073 56.479 0.594 RESID 149 (H): CB 28.008 28.008 29.546 -1.538 RESID 150 (P): HA 4.006 4.006 4.261 -0.255 RESID 150 (P): C 174.161 174.161 176.051 -1.890 RESID 150 (P): CA 65.224 65.224 64.011 1.213 RESID 150 (P): CB 29.640 29.640 30.438 -0.798 RESID 151 (C): N 118.319 118.319 115.338 2.981 RESID 151 (C): HA 4.915 4.915 4.644 0.271 RESID 151 (C): C 172.580 172.580 174.141 -1.561 RESID 151 (C): CA 55.904 55.904 56.158 -0.254 RESID 151 (C): CB 30.326 30.326 31.041 -0.715 RESID 152 (G): N 104.204 104.204 106.009 -1.805 RESID 152 (G): C 171.543 171.543 171.715 -0.172 RESID 152 (G): CA 45.960 45.960 45.857 0.103 RESID 153 (F): N 117.126 117.126 121.366 -4.240 RESID 153 (F): HA 5.329 5.329 5.014 0.315 RESID 153 (F): C 174.018 174.018 173.830 0.188 RESID 153 (F): CA 55.592 55.592 56.564 -0.972 RESID 153 (F): CB 42.285 42.285 41.507 0.778 RESID 154 (V): N 123.983 123.983 121.814 2.169 RESID 154 (V): HA 4.663 4.663 4.701 -0.038 RESID 154 (V): C 175.657 175.657 173.940 1.717 RESID 154 (V): CA 61.516 61.516 60.116 1.400 RESID 154 (V): CB 32.126 32.126 34.853 -2.727 RESID 155 (C): N 125.801 125.801 126.192 -0.391 RESID 155 (C): HA 5.249 5.249 5.606 -0.357 RESID 155 (C): C 173.181 173.181 174.001 -0.820 RESID 155 (C): CA 56.088 56.088 56.510 -0.422 RESID 155 (C): CB 29.671 29.671 29.290 0.381 RESID 156 (S): N 118.541 118.541 125.335 -6.794 RESID 156 (S): HA 5.217 5.217 5.316 -0.099 RESID 156 (S): CA 56.150 56.150 56.295 -0.145 RESID 156 (S): CB 63.146 63.146 64.295 -1.149 RESID 157 (P): HA 4.787 4.787 4.255 0.532 RESID 157 (P): C 177.207 177.207 176.421 0.786 RESID 157 (P): CA 62.404 62.404 63.835 -1.431 RESID 157 (P): CB 31.574 31.574 31.133 0.441 RESID 158 (M): N 124.337 124.337 124.039 0.298 RESID 158 (M): HA 4.137 4.137 4.353 -0.216 RESID 158 (M): C 177.137 177.137 178.268 -1.131 RESID 158 (M): CA 55.442 55.442 55.887 -0.445 RESID 158 (M): CB 31.358 31.358 33.576 -2.218 RESID 159 (E): N 127.758 127.758 120.490 7.268 RESID 159 (E): HA 3.770 3.770 4.083 -0.313 RESID 159 (E): C 178.075 178.075 176.715 1.360 RESID 159 (E): CA 59.796 59.796 58.885 0.911 RESID 159 (E): CB 28.778 28.778 29.688 -0.910 RESID 160 (E): N 114.635 114.635 116.218 -1.583 RESID 160 (E): HA 4.011 4.011 4.602 -0.591 RESID 160 (E): C 176.361 176.361 176.353 0.008 RESID 160 (E): CA 57.112 57.112 55.205 1.907 RESID 160 (E): CB 28.931 28.931 29.099 -0.168 RESID 161 (N): N 112.561 112.561 119.107 -6.546 RESID 161 (N): HA 4.666 4.666 4.517 0.149 RESID 161 (N): CA 50.668 50.668 57.613 -6.945 RESID 161 (N): CB 37.895 37.895 35.535 2.360 RESID 162 (P): HA 3.656 3.656 4.431 -0.775 RESID 162 (P): C 175.517 175.517 176.544 -1.027 RESID 162 (P): CA 63.654 63.654 64.650 -0.996 RESID 162 (P): CB 31.431 31.431 32.052 -0.621 RESID 163 (A): N 119.302 119.302 121.440 -2.138 RESID 163 (A): HA 4.138 4.138 4.195 -0.057 RESID 163 (A): C 175.884 175.884 175.410 0.474 RESID 163 (A): CA 52.124 52.124 52.913 -0.789 RESID 163 (A): CB 18.183 18.183 20.273 -2.090 RESID 164 (Y): N 117.746 117.746 116.042 1.704 RESID 164 (Y): HA 4.903 4.903 4.667 0.236 RESID 164 (Y): C 175.333 175.333 173.543 1.790 RESID 164 (Y): CA 53.047 53.047 57.198 -4.151 RESID 164 (Y): CB 40.030 40.030 41.268 -1.238 RESID 165 (S): N 113.196 113.196 119.198 -6.002 RESID 165 (S): HA 5.198 5.198 4.909 0.289 RESID 165 (S): C 173.920 173.920 173.169 0.751 RESID 165 (S): CA 58.270 58.270 57.515 0.755 RESID 165 (S): CB 66.644 66.644 65.914 0.730 RESID 166 (K): N 124.211 124.211 126.220 -2.009 RESID 166 (K): HA 4.467 4.467 4.441 0.026 RESID 166 (K): C 174.470 174.470 175.602 -1.132 RESID 166 (K): CA 55.851 55.851 55.738 0.113 RESID 166 (K): CB 32.848 32.848 33.429 -0.581 RESID 167 (L): N 129.203 129.203 130.238 -1.035 RESID 167 (L): HA 5.217 5.217 4.707 0.510 RESID 167 (L): C 174.058 174.058 174.227 -0.169 RESID 167 (L): CA 52.767 52.767 53.800 -1.033 RESID 167 (L): CB 43.964 43.964 43.372 0.592 RESID 168 (V): N 125.520 125.520 127.392 -1.872 RESID 168 (V): HA 4.808 4.808 5.113 -0.305 RESID 168 (V): C 173.878 173.878 172.932 0.946 RESID 168 (V): CA 60.375 60.375 59.386 0.989 RESID 168 (V): CB 33.519 33.519 34.605 -1.086 RESID 169 (M): N 127.688 127.688 128.554 -0.866 RESID 169 (M): HA 5.230 5.230 5.079 0.151 RESID 169 (M): C 173.811 173.811 173.415 0.396 RESID 169 (M): CA 52.459 52.459 52.639 -0.180 RESID 169 (M): CB 36.031 36.031 36.175 -0.144 RESID 170 (F): N 122.586 122.586 124.543 -1.957 RESID 170 (F): HA 5.822 5.822 5.615 0.207 RESID 170 (F): C 175.993 175.993 174.725 1.268 RESID 170 (F): CA 56.405 56.405 56.232 0.173 RESID 170 (F): CB 41.772 41.772 41.397 0.375 RESID 171 (V): N 123.507 123.507 122.972 0.535 RESID 171 (V): HA 4.147 4.147 4.543 -0.396 RESID 171 (V): C 173.402 173.402 174.248 -0.846 RESID 171 (V): CA 61.800 61.800 61.169 0.631 RESID 171 (V): CB 35.886 35.886 34.907 0.979 RESID 172 (Q): N 134.714 134.714 128.657 6.057 RESID 172 (Q): HA 3.104 3.104 4.682 -1.578 RESID 172 (Q): C 173.141 173.141 174.778 -1.637 RESID 172 (Q): CA 54.422 54.422 54.197 0.225 RESID 172 (Q): CB 30.103 30.103 29.904 0.199 RESID 173 (T): N 120.184 120.184 118.039 2.145 RESID 173 (T): HA 3.609 3.609 4.351 -0.742 RESID 173 (T): C 171.989 171.989 173.644 -1.655 RESID 173 (T): CA 62.952 62.952 64.403 -1.451 RESID 173 (T): CB 71.553 71.553 69.468 2.085 RESID 174 (E): N 128.268 128.268 126.043 2.225 RESID 174 (E): HA 4.514 4.514 3.214 1.300 RESID 174 (E): C 175.466 175.466 176.775 -1.309 RESID 174 (E): CA 54.671 54.671 57.050 -2.379 RESID 174 (E): CB 30.415 30.415 30.385 0.030 RESID 175 (M): N 124.587 124.587 115.415 9.172 RESID 175 (M): HA 5.188 5.188 4.056 1.132 RESID 175 (M): C 176.764 176.764 176.627 0.137 RESID 175 (M): CA 56.076 56.076 55.979 0.097 RESID 175 (M): CB 31.805 31.805 31.091 0.714 RESID 176 (R): N 110.921 110.921 119.569 -8.648 RESID 176 (R): HA 3.997 3.997 4.235 -0.238 RESID 176 (R): C 176.168 176.168 176.978 -0.810 RESID 176 (R): CA 57.217 57.217 58.186 -0.969 RESID 176 (R): CB 27.100 27.100 30.691 -3.591 RESID 177 (G): N 108.697 108.697 105.818 2.879 RESID 177 (G): CA 45.863 45.863 45.299 0.564 RESID 178 (K): HA 4.269 4.269 4.576 -0.307 RESID 178 (K): C 175.891 175.891 174.585 1.306 RESID 178 (K): CA 55.359 55.359 56.718 -1.359 RESID 178 (K): CB 31.405 31.405 33.792 -2.387 RESID 179 (L): N 122.466 122.466 117.167 5.299 RESID 179 (L): HA 3.824 3.824 4.771 -0.947 RESID 179 (L): C 176.402 176.402 175.431 0.971 RESID 179 (L): CA 54.452 54.452 54.108 0.345 RESID 179 (L): CB 42.189 42.189 45.394 -3.205 RESID 180 (S): N 121.212 121.212 115.324 5.888 RESID 180 (S): HA 4.867 4.867 4.945 -0.078 RESID 180 (S): CA 55.597 55.597 56.328 -0.731 RESID 180 (S): CB 63.301 63.301 63.800 -0.499 RESID 182 (S): HA 4.118 4.118 4.491 -0.373 RESID 182 (S): C 176.696 176.696 175.400 1.296 RESID 182 (S): CA 60.481 60.481 60.466 0.015 RESID 182 (S): CB 62.955 62.955 62.790 0.165 RESID 183 (I): N 122.305 122.305 120.369 1.936 RESID 183 (I): HA 3.900 3.900 4.124 -0.224 RESID 183 (I): C 179.089 179.089 177.645 1.444 RESID 183 (I): CA 63.013 63.013 61.381 1.632 RESID 183 (I): CB 36.898 36.898 37.440 -0.542 RESID 184 (I): N 122.697 122.697 121.788 0.909 RESID 184 (I): HA 3.627 3.627 3.699 -0.072 RESID 184 (I): C 177.709 177.709 177.557 0.152 RESID 184 (I): CA 64.723 64.723 66.332 -1.609 RESID 184 (I): CB 37.561 37.561 38.060 -0.499 RESID 185 (E): N 118.506 118.506 117.239 1.267 RESID 185 (E): HA 3.890 3.890 4.110 -0.220 RESID 185 (E): C 178.186 178.186 176.991 1.195 RESID 185 (E): CA 58.762 58.762 58.929 -0.167 RESID 185 (E): CB 29.171 29.171 29.220 -0.049 RESID 186 (K): N 114.808 114.808 117.439 -2.631 RESID 186 (K): HA 4.187 4.187 4.316 -0.129 RESID 186 (K): C 178.163 178.163 178.775 -0.612 RESID 186 (K): CA 57.803 57.803 57.991 -0.188 RESID 186 (K): CB 32.701 32.701 32.920 -0.219 RESID 187 (T): N 111.954 111.954 116.541 -4.587 RESID 187 (T): HA 4.270 4.270 4.070 0.200 RESID 187 (T): C 175.235 175.235 176.188 -0.953 RESID 187 (T): CA 63.578 63.578 65.483 -1.905 RESID 187 (T): CB 70.026 70.026 68.659 1.367 RESID 188 (M): N 120.527 120.527 119.688 0.839 RESID 188 (M): HA 4.202 4.202 4.486 -0.284 RESID 188 (M): CA 58.468 58.468 59.027 -0.559 RESID 188 (M): CB 28.241 28.241 28.842 -0.601 RESID 189 (P): HA 4.652 4.652 4.004 0.648 RESID 189 (P): C 177.602 177.602 179.210 -1.608 RESID 189 (P): CA 66.804 66.804 66.133 0.671 RESID 189 (P): CB 30.449 30.449 30.908 -0.459 RESID 190 (S): N 110.900 110.900 111.849 -0.949 RESID 190 (S): HA 3.977 3.977 4.069 -0.092 RESID 190 (S): C 175.984 175.984 176.025 -0.041 RESID 190 (S): CA 61.750 61.750 62.169 -0.419 RESID 190 (S): CB 62.325 62.325 62.861 -0.536 RESID 191 (N): N 121.031 121.031 120.665 0.366 RESID 191 (N): HA 4.272 4.272 4.375 -0.103 RESID 191 (N): C 178.275 178.275 176.729 1.546 RESID 191 (N): CA 55.483 55.483 55.292 0.191 RESID 191 (N): CB 36.791 36.791 38.023 -1.232 RESID 192 (L): N 121.382 121.382 119.956 1.426 RESID 192 (L): HA 4.143 4.143 3.952 0.191 RESID 192 (L): C 178.225 178.225 178.697 -0.472 RESID 192 (L): CA 57.525 57.525 58.441 -0.916 RESID 192 (L): CB 39.718 39.718 41.769 -2.051 RESID 193 (V): N 118.953 118.953 115.329 3.624 RESID 193 (V): HA 3.461 3.461 3.593 -0.132 RESID 193 (V): C 177.582 177.582 177.603 -0.021 RESID 193 (V): CA 66.785 66.785 66.090 0.695 RESID 193 (V): CB 31.452 31.452 31.383 0.069 RESID 194 (N): N 115.355 115.355 120.212 -4.857 RESID 194 (N): HA 4.319 4.319 4.511 -0.192 RESID 194 (N): C 176.538 176.538 177.935 -1.397 RESID 194 (N): CA 55.552 55.552 56.330 -0.778 RESID 194 (N): CB 37.290 37.290 38.545 -1.255 RESID 195 (F): N 120.561 120.561 120.242 0.319 RESID 195 (F): HA 4.430 4.430 4.922 -0.492 RESID 195 (F): C 176.703 176.703 178.860 -2.157 RESID 195 (F): CA 61.565 61.565 59.905 1.660 RESID 195 (F): CB 37.876 37.876 38.768 -0.892 RESID 196 (I): N 118.417 118.417 119.577 -1.160 RESID 196 (I): HA 3.456 3.456 3.942 -0.486 RESID 196 (I): C 178.123 178.123 177.632 0.491 RESID 196 (I): CA 62.749 62.749 65.096 -2.347 RESID 196 (I): CB 34.434 34.434 37.956 -3.522 RESID 197 (L): N 118.857 118.857 121.752 -2.895 RESID 197 (L): HA 3.774 3.774 3.882 -0.108 RESID 197 (L): C 179.890 179.890 178.762 1.128 RESID 197 (L): CA 57.945 57.945 58.399 -0.454 RESID 197 (L): CB 39.785 39.785 41.349 -1.564 RESID 198 (N): N 119.506 119.506 118.384 1.122 RESID 198 (N): HA 4.525 4.525 4.619 -0.094 RESID 198 (N): C 177.919 177.919 177.094 0.825 RESID 198 (N): CA 55.340 55.340 57.309 -1.969 RESID 198 (N): CB 37.134 37.134 38.450 -1.316 RESID 199 (A): N 126.144 126.144 122.996 3.148 RESID 199 (A): HA 2.786 2.786 2.698 0.088 RESID 199 (A): C 178.158 178.158 179.223 -1.065 RESID 199 (A): CA 54.439 54.439 54.576 -0.137 RESID 199 (A): CB 15.862 15.862 18.315 -2.453 RESID 200 (K): N 116.813 116.813 118.458 -1.645 RESID 200 (K): HA 3.363 3.363 3.871 -0.508 RESID 200 (K): C 178.280 178.280 178.921 -0.641 RESID 200 (K): CA 59.678 59.678 58.902 0.776 RESID 200 (K): CB 31.679 31.679 31.856 -0.177 RESID 201 (D): N 117.272 117.272 118.736 -1.464 RESID 201 (D): HA 4.304 4.304 4.396 -0.092 RESID 201 (D): C 179.052 179.052 178.217 0.835 RESID 201 (D): CA 56.524 56.524 57.014 -0.490 RESID 201 (D): CB 40.353 40.353 40.749 -0.396 RESID 202 (G): N 109.550 109.550 107.727 1.823 RESID 202 (G): C 176.028 176.028 176.033 -0.005 RESID 202 (G): CA 46.636 46.636 46.182 0.454 RESID 203 (I): N 121.798 121.798 121.989 -0.191 RESID 203 (I): HA 2.838 2.838 3.640 -0.802 RESID 203 (I): C 176.415 176.415 177.407 -0.992 RESID 203 (I): CA 62.922 62.922 63.808 -0.886 RESID 203 (I): CB 36.512 36.512 37.851 -1.339 RESID 204 (K): N 121.333 121.333 119.588 1.745 RESID 204 (K): HA 3.814 3.814 4.107 -0.293 RESID 204 (K): C 177.319 177.319 179.174 -1.855 RESID 204 (K): CA 57.584 57.584 57.449 0.135 RESID 204 (K): CB 31.693 31.693 31.461 0.232 RESID 205 (A): N 119.976 119.976 121.577 -1.601 RESID 205 (A): HA 4.141 4.141 4.021 0.120 RESID 205 (A): C 177.475 177.475 178.358 -0.883 RESID 205 (A): CA 52.217 52.217 54.438 -2.221 RESID 205 (A): CB 18.558 18.558 18.401 0.158 RESID 206 (H): N 118.355 118.355 118.094 0.261 RESID 206 (H): HA 4.370 4.370 4.236 0.134 RESID 206 (H): C 174.923 174.923 175.903 -0.980 RESID 206 (H): CA 56.585 56.585 58.959 -2.374 RESID 206 (H): CB 30.425 30.425 30.301 0.124 RESID 207 (R): N 123.431 123.431 114.200 9.231 RESID 207 (R): HA 4.171 4.171 4.310 -0.139 RESID 207 (R): C 175.670 175.670 176.813 -1.143 RESID 207 (R): CA 55.322 55.322 55.753 -0.431 RESID 207 (R): CB 30.351 30.351 31.897 -1.546 RESID 208 (T): N 117.776 117.776 119.454 -1.678 RESID 208 (T): HA 4.409 4.409 4.574 -0.165 RESID 208 (T): CA 59.768 59.768 61.325 -1.557 RESID 208 (T): CB 69.162 69.162 68.851 0.311 RESID 209 (P): C 176.817 176.817 177.649 -0.832 RESID 209 (P): CA 63.045 63.045 64.126 -1.081 RESID 209 (P): CB 31.640 31.640 31.252 0.388 RESID 210 (S): N 116.105 116.105 115.240 0.865 RESID 210 (S): HA 4.267 4.267 4.244 0.023 RESID 210 (S): C 174.635 174.635 175.766 -1.131 RESID 210 (S): CA 58.149 58.149 61.075 -2.926 RESID 210 (S): CB 63.472 63.472 62.766 0.706 RESID 211 (R): N 122.951 122.951 120.255 2.696 RESID 211 (R): HA 4.482 4.482 4.458 0.024 RESID 211 (R): C 176.038 176.038 177.932 -1.894 RESID 211 (R): CA 55.650 55.650 56.532 -0.882 RESID 211 (R): CB 30.351 30.351 29.251 1.100 RESID 212 (R): N 121.966 121.966 123.002 -1.036 RESID 212 (R): HA 4.139 4.139 4.156 -0.017 RESID 212 (R): C 176.569 176.569 177.149 -0.580 RESID 212 (R): CA 56.022 56.022 57.876 -1.854 RESID 212 (R): CB 30.309 30.309 29.972 0.337 RESID 213 (G): N 109.756 109.756 107.034 2.722 RESID 213 (G): C 173.529 173.529 173.377 0.152 RESID 213 (G): CA 44.745 44.745 44.186 0.559 RESID 214 (F): N 119.740 119.740 121.455 -1.715 RESID 214 (F): HA 4.433 4.433 4.524 -0.091 RESID 214 (F): CA 57.261 57.261 58.224 -0.963 RESID 214 (F): CB 39.163 39.163 40.079 -0.916 RESID 216 (H): C 173.710 173.710 174.356 -0.646 RESID 216 (H): CA 55.699 55.699 55.111 0.589 RESID 216 (H): CB 30.267 30.267 28.416 1.851 RESID 217 (N): N 125.295 125.295 119.992 5.303 RESID 217 (N): HA 4.392 4.392 4.837 -0.445 RESID 217 (N): C 176.190 176.190 175.046 1.144 RESID 217 (N): CA 54.567 54.567 53.035 1.532 RESID 217 (N): CB 40.400 40.400 38.159 2.241 RESID 218 (S): N 115.420 115.420 117.224 -1.804 RESID 218 (S): HA 4.155 4.155 4.368 -0.213 RESID 218 (S): CA 58.189 58.189 58.961 -0.772 RESID 218 (S): CB 63.538 63.538 63.659 -0.121 N HA C CA CB H RESID 3 (F): 1.247 -0.037 0.528 -0.897 -0.472 ----- RESID 4 (K): -1.076 -0.471 2.332 2.384 -1.366 ----- RESID 5 (A): 0.080 -0.181 1.860 -0.284 -1.932 ----- RESID 6 (I): 1.130 -0.306 1.349 1.120 0.702 ----- RESID 7 (A): 2.000 -0.283 -0.141 -0.671 -2.381 ----- RESID 8 (Q): -1.033 0.619 0.559 -0.288 -0.601 ----- RESID 9 (Q): 3.099 -0.235 0.754 1.202 -0.437 ----- RESID 10 (T): -0.026 -0.290 -0.292 0.134 -1.257 ----- RESID 11 (A): 0.371 -0.139 1.322 0.083 -0.319 ----- RESID 12 (Q): 0.866 -0.093 0.873 0.103 -0.274 ----- RESID 13 (E): 1.445 -0.177 -0.540 0.326 -1.079 ----- RESID 14 (V): -0.731 -0.850 -1.188 0.386 -1.082 ----- RESID 15 (L): 0.845 -0.548 1.490 1.012 -1.173 ----- RESID 16 (G): 0.408 ----- 1.810 0.084 ----- ----- RESID 17 (Y): 4.733 0.023 1.853 -0.897 -3.319 ----- RESID 18 (N): -0.943 -0.518 -0.478 1.121 1.504 ----- RESID 19 (R): -3.157 -0.246 -0.318 -0.941 -1.033 ----- RESID 20 (D): 2.910 -0.190 2.865 -0.295 -2.755 ----- RESID 21 (T): 6.964 0.644 1.428 0.095 -2.088 ----- RESID 22 (S): -1.394 0.478 -0.842 -0.633 1.725 ----- RESID 23 (G): -5.278 ----- 0.427 0.090 ----- ----- RESID 24 (W): 3.086 -1.060 1.855 3.283 -1.351 ----- RESID 25 (K): 5.867 -0.053 1.751 -1.454 -2.317 ----- RESID 26 (V): 3.837 -0.236 0.553 1.476 -0.149 ----- RESID 27 (V): -1.294 0.366 0.910 -0.668 0.129 ----- RESID 28 (K): 0.486 -0.122 -0.662 0.589 1.108 ----- RESID 29 (T): 6.518 0.312 0.441 -0.464 -1.764 ----- RESID 30 (S): 1.899 -0.058 -1.254 -1.843 0.217 ----- RESID 31 (K): 4.318 -0.067 ----- 0.365 -4.151 ----- RESID 32 (K): ----- -0.618 1.550 0.193 -5.070 ----- RESID 33 (I): 9.922 -0.053 1.141 0.940 -2.195 ----- RESID 34 (T): 2.139 0.160 0.252 -0.046 0.532 ----- RESID 35 (V): 2.138 -0.335 0.161 1.344 0.526 ----- RESID 36 (S): -1.088 0.921 -0.889 0.254 2.618 ----- RESID 37 (S): -5.243 0.462 -0.800 0.532 3.065 ----- RESID 38 (K): -3.294 -0.523 -0.984 0.510 -1.921 ----- RESID 39 (A): -1.039 -0.241 0.820 -0.230 -1.155 ----- RESID 40 (S): -4.599 -0.156 -0.348 -3.309 -0.631 ----- RESID 41 (R): 7.264 0.346 0.568 -2.897 1.922 ----- RESID 42 (K): -2.015 -0.091 -0.847 -1.795 -0.480 ----- RESID 43 (F): -1.974 -0.011 -1.540 -1.889 -2.750 ----- RESID 44 (H): -5.915 0.247 -0.705 -2.618 -0.141 ----- RESID 45 (G): 3.059 ----- -0.982 -0.682 ----- ----- RESID 46 (N): -0.120 -0.103 -0.447 0.591 -0.089 ----- RESID 47 (L): -0.161 -0.123 -0.038 0.006 -2.076 ----- RESID 48 (Y): 1.291 0.064 0.101 1.059 0.136 ----- RESID 49 (R): -2.275 0.074 0.579 -1.187 0.803 ----- RESID 50 (V): 3.196 0.517 -0.480 -1.273 -1.687 ----- RESID 51 (E): -3.513 0.416 0.093 -1.429 0.887 ----- RESID 52 (G): -3.841 ----- -1.937 -0.126 ----- ----- RESID 53 (I): -3.128 0.291 0.957 -2.212 -1.064 ----- RESID 54 (I): -1.333 0.021 ----- -3.157 0.263 ----- RESID 55 (P): ----- ----- -2.291 -0.789 -3.185 ----- RESID 56 (E): 3.648 -0.116 -0.536 0.478 0.442 ----- RESID 57 (S): 5.152 -1.041 ----- 1.037 -0.493 ----- RESID 58 (P): ----- ----- 2.077 0.837 -1.547 ----- RESID 59 (A): -1.251 0.423 0.111 0.131 -0.049 ----- RESID 60 (K): 0.458 -0.160 0.297 0.623 0.294 ----- RESID 61 (L): 0.242 -0.143 -1.000 -1.632 -0.603 ----- RESID 62 (S): 1.008 -0.171 0.258 1.796 0.489 ----- RESID 63 (D): 0.953 -0.053 -0.927 1.578 -0.036 ----- RESID 64 (F): 0.792 -1.079 -0.535 0.685 -0.187 ----- RESID 65 (L): -0.553 0.008 0.154 1.820 1.538 ----- RESID 66 (Y): 0.662 0.372 0.035 -0.782 2.307 ----- RESID 67 (Q): 3.780 0.127 1.921 -2.691 0.992 ----- RESID 68 (T): -4.468 -0.206 3.458 0.997 -0.445 ----- RESID 69 (G): -0.026 ----- 0.621 1.598 ----- ----- RESID 70 (D): -1.880 0.009 -0.024 -0.946 -0.728 ----- RESID 71 (R): 3.667 1.674 -0.526 -0.988 0.704 ----- RESID 72 (I): -4.725 -0.255 0.177 -0.497 0.180 ----- RESID 73 (T): 0.161 -0.251 -0.810 -1.256 -1.690 ----- RESID 74 (W): -2.625 -0.167 0.246 -1.105 0.837 ----- RESID 75 (D): 1.570 -0.411 -1.471 -2.644 -5.447 ----- RESID 76 (K): 1.174 -0.408 0.493 -1.384 -2.716 ----- RESID 77 (S): -1.471 -0.466 0.892 1.152 -0.862 ----- RESID 78 (L): -1.395 0.125 -0.748 -0.280 0.694 ----- RESID 79 (Q): 0.145 -0.034 0.762 0.408 -0.863 ----- RESID 80 (V): -1.632 -0.438 -0.930 0.548 3.509 ----- RESID 81 (Y): 3.733 -0.573 -2.471 3.244 -1.710 ----- RESID 82 (N): 1.538 0.218 0.376 -2.447 -0.492 ----- RESID 83 (M): -1.250 0.253 -0.809 -0.693 -1.510 ----- RESID 84 (V): -2.695 0.165 -0.389 -1.210 -0.393 ----- RESID 85 (H): -1.794 -0.211 -1.354 1.596 2.090 ----- RESID 86 (R): 4.569 0.080 -0.886 1.236 -1.745 ----- RESID 87 (I): 8.867 -0.148 -0.286 2.342 0.486 ----- RESID 88 (D): -2.725 -0.182 ----- 0.352 -3.053 ----- RESID 89 (S): ----- -0.085 1.346 1.787 0.272 ----- RESID 90 (D): 5.212 0.206 0.599 1.492 2.844 ----- RESID 91 (T): -0.645 1.296 2.172 -0.027 -1.604 ----- RESID 92 (F): -1.144 0.155 -3.505 0.132 -2.492 ----- RESID 93 (I): 0.992 -0.031 0.169 -1.758 -4.368 ----- RESID 94 (C): 6.397 0.087 -1.684 -1.221 0.578 ----- RESID 95 (H): 1.089 0.282 -1.019 -2.669 4.405 ----- RESID 96 (T): -0.475 0.106 0.305 -1.020 1.243 ----- RESID 97 (I): -6.727 0.099 1.036 0.251 4.146 ----- RESID 98 (T): -3.495 0.005 1.690 1.684 -1.212 ----- RESID 99 (Q): -10.785 -0.431 0.822 0.784 -0.934 ----- RESID 100 (S): -0.957 -0.176 0.168 -0.295 0.747 ----- RESID 101 (F): -0.414 0.221 -0.463 -2.790 1.954 ----- RESID 102 (A): -7.240 0.009 1.362 -1.278 -1.194 ----- RESID 103 (V): 4.359 -0.512 0.866 1.096 -1.617 ----- RESID 104 (G): 1.987 ----- -0.313 0.142 ----- ----- RESID 105 (S): -0.745 -0.208 0.308 -0.680 -0.683 ----- RESID 106 (I): 1.596 -0.075 -0.009 0.845 -2.452 ----- RESID 107 (S): 0.155 -0.348 ----- 1.922 -0.646 ----- RESID 108 (P): ----- -0.006 -6.066 0.803 -0.489 ----- RESID 109 (R): 3.889 -0.603 1.357 -2.158 2.202 ----- RESID 110 (D): -4.118 0.675 -1.562 -2.331 2.570 ----- RESID 111 (F): -12.129 -0.016 0.311 0.203 1.916 ----- RESID 112 (I): -1.238 -0.136 -0.787 -1.866 -0.778 ----- RESID 113 (D): -2.934 0.446 -2.052 -2.022 2.569 ----- RESID 114 (L): -5.390 0.013 -0.791 -1.613 1.535 ----- RESID 115 (V): 1.993 -0.517 -0.048 2.066 -1.969 ----- RESID 116 (Y): -4.300 1.061 -0.666 -2.005 3.187 ----- RESID 117 (I): -5.057 0.322 ----- -3.858 3.193 ----- RESID 118 (K): ----- -0.880 -1.666 -0.345 1.350 ----- RESID 119 (R): -1.517 -0.411 0.052 0.526 -0.297 ----- RESID 120 (Y): -3.221 0.094 0.216 -0.462 2.205 ----- RESID 121 (E): -8.694 0.212 -0.417 -0.897 1.155 ----- RESID 122 (G): -2.744 ----- 1.032 0.148 ----- ----- RESID 123 (N): -4.265 -0.555 -2.229 -0.037 -4.927 ----- RESID 124 (M): -2.624 0.017 -0.178 -2.110 -2.789 ----- RESID 125 (N): 0.832 0.293 -0.785 -0.938 3.330 ----- RESID 126 (I): -1.899 0.543 1.777 1.085 -0.505 ----- RESID 127 (I): 7.250 0.226 -0.332 0.483 2.435 ----- RESID 128 (S): -2.913 0.785 -1.542 -2.285 3.150 ----- RESID 129 (S): -9.247 0.365 -1.080 -1.424 0.902 ----- RESID 130 (K): -7.225 -1.071 -1.472 0.692 -0.734 ----- RESID 131 (S): 1.280 -0.406 -2.374 0.568 0.951 ----- RESID 132 (V): -13.389 0.514 -0.443 -2.124 1.044 ----- RESID 133 (D): -9.459 0.728 0.159 0.379 2.010 ----- RESID 134 (F): 2.152 -0.003 ----- -1.193 3.204 ----- RESID 135 (P): ----- 0.229 -0.391 -0.766 0.534 ----- RESID 136 (E): 0.368 -0.166 -2.358 -0.130 0.031 ----- RESID 137 (Y): -3.782 0.104 ----- -5.081 2.848 ----- RESID 139 (P): ----- -0.356 -0.443 1.711 -2.362 ----- RESID 140 (S): 7.783 -0.034 -0.888 -0.906 1.960 ----- RESID 141 (S): -1.674 -0.522 -0.173 -0.538 -0.472 ----- RESID 142 (N): -2.814 -0.307 -0.975 -0.697 -0.135 ----- RESID 143 (Y): -3.511 0.043 -0.019 -2.695 3.458 ----- RESID 144 (I): -0.333 -0.607 -0.442 1.096 -2.129 ----- RESID 145 (R): -0.546 -0.005 -0.565 -2.569 -2.498 ----- RESID 146 (G): 4.973 ----- -2.796 -2.006 ----- ----- RESID 147 (Y): -8.449 -0.302 -1.653 2.136 3.948 ----- RESID 148 (N): -1.337 0.249 0.512 0.238 -0.060 ----- RESID 149 (H): 0.606 0.135 ----- 0.594 -1.538 ----- RESID 150 (P): ----- -0.255 -1.890 1.213 -0.798 ----- RESID 151 (C): 2.981 0.271 -1.561 -0.254 -0.715 ----- RESID 152 (G): -1.805 ----- -0.172 0.103 ----- ----- RESID 153 (F): -4.240 0.315 0.188 -0.972 0.778 ----- RESID 154 (V): 2.169 -0.038 1.717 1.400 -2.727 ----- RESID 155 (C): -0.391 -0.357 -0.820 -0.422 0.381 ----- RESID 156 (S): -6.794 -0.099 ----- -0.145 -1.149 ----- RESID 157 (P): ----- 0.532 0.786 -1.431 0.441 ----- RESID 158 (M): 0.298 -0.216 -1.131 -0.445 -2.218 ----- RESID 159 (E): 7.268 -0.313 1.360 0.911 -0.910 ----- RESID 160 (E): -1.583 -0.591 0.008 1.907 -0.168 ----- RESID 161 (N): -6.546 0.149 ----- -6.945 2.360 ----- RESID 162 (P): ----- -0.775 -1.027 -0.996 -0.621 ----- RESID 163 (A): -2.138 -0.057 0.474 -0.789 -2.090 ----- RESID 164 (Y): 1.704 0.236 1.790 -4.151 -1.238 ----- RESID 165 (S): -6.002 0.289 0.751 0.755 0.730 ----- RESID 166 (K): -2.009 0.026 -1.132 0.113 -0.581 ----- RESID 167 (L): -1.035 0.510 -0.169 -1.033 0.592 ----- RESID 168 (V): -1.872 -0.305 0.946 0.989 -1.086 ----- RESID 169 (M): -0.866 0.151 0.396 -0.180 -0.144 ----- RESID 170 (F): -1.957 0.207 1.268 0.173 0.375 ----- RESID 171 (V): 0.535 -0.396 -0.846 0.631 0.979 ----- RESID 172 (Q): 6.057 -1.578 -1.637 0.225 0.199 ----- RESID 173 (T): 2.145 -0.742 -1.655 -1.451 2.085 ----- RESID 174 (E): 2.225 1.300 -1.309 -2.379 0.030 ----- RESID 175 (M): 9.172 1.132 0.137 0.097 0.714 ----- RESID 176 (R): -8.648 -0.238 -0.810 -0.969 -3.591 ----- RESID 177 (G): 2.879 ----- ----- 0.564 ----- ----- RESID 178 (K): ----- -0.307 1.306 -1.359 -2.387 ----- RESID 179 (L): 5.299 -0.947 0.971 0.345 -3.205 ----- RESID 180 (S): 5.888 -0.078 ----- -0.731 -0.499 ----- RESID 182 (S): ----- -0.373 1.296 0.015 0.165 ----- RESID 183 (I): 1.936 -0.224 1.444 1.632 -0.542 ----- RESID 184 (I): 0.909 -0.072 0.152 -1.609 -0.499 ----- RESID 185 (E): 1.267 -0.220 1.195 -0.167 -0.049 ----- RESID 186 (K): -2.631 -0.129 -0.612 -0.188 -0.219 ----- RESID 187 (T): -4.587 0.200 -0.953 -1.905 1.367 ----- RESID 188 (M): 0.839 -0.284 ----- -0.559 -0.601 ----- RESID 189 (P): ----- 0.648 -1.608 0.671 -0.459 ----- RESID 190 (S): -0.949 -0.092 -0.041 -0.419 -0.536 ----- RESID 191 (N): 0.366 -0.103 1.546 0.191 -1.232 ----- RESID 192 (L): 1.426 0.191 -0.472 -0.916 -2.051 ----- RESID 193 (V): 3.624 -0.132 -0.021 0.695 0.069 ----- RESID 194 (N): -4.857 -0.192 -1.397 -0.778 -1.255 ----- RESID 195 (F): 0.319 -0.492 -2.157 1.660 -0.892 ----- RESID 196 (I): -1.160 -0.486 0.491 -2.347 -3.522 ----- RESID 197 (L): -2.895 -0.108 1.128 -0.454 -1.564 ----- RESID 198 (N): 1.122 -0.094 0.825 -1.969 -1.316 ----- RESID 199 (A): 3.148 0.088 -1.065 -0.137 -2.453 ----- RESID 200 (K): -1.645 -0.508 -0.641 0.776 -0.177 ----- RESID 201 (D): -1.464 -0.092 0.835 -0.490 -0.396 ----- RESID 202 (G): 1.823 ----- -0.005 0.454 ----- ----- RESID 203 (I): -0.191 -0.802 -0.992 -0.886 -1.339 ----- RESID 204 (K): 1.745 -0.293 -1.855 0.135 0.232 ----- RESID 205 (A): -1.601 0.120 -0.883 -2.221 0.158 ----- RESID 206 (H): 0.261 0.134 -0.980 -2.374 0.124 ----- RESID 207 (R): 9.231 -0.139 -1.143 -0.431 -1.546 ----- RESID 208 (T): -1.678 -0.165 ----- -1.557 0.311 ----- RESID 209 (P): ----- ----- -0.832 -1.081 0.388 ----- RESID 210 (S): 0.865 0.023 -1.131 -2.926 0.706 ----- RESID 211 (R): 2.696 0.024 -1.894 -0.882 1.100 ----- RESID 212 (R): -1.036 -0.017 -0.580 -1.854 0.337 ----- RESID 213 (G): 2.722 ----- 0.152 0.559 ----- ----- RESID 214 (F): -1.715 -0.091 ----- -0.963 -0.916 ----- RESID 216 (H): ----- ----- -0.646 0.589 1.851 ----- RESID 217 (N): 5.303 -0.445 1.144 1.532 2.241 ----- RESID 218 (S): -1.804 -0.213 ----- -0.772 -0.121 ----- DATA CS_STAT_INFO N RMS: 3.906 ppm Count: 198 Average Difference: 0.260 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 207 Average Difference: 0.054 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 197 Average Difference: 0.138 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.495 ppm Count: 214 Average Difference: 0.366 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.800 ppm Count: 202 Average Difference: 0.233 +/- 1.789 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 121.669 0.664 RESID 2 (D): HA 4.146 4.146 4.398 -0.252 RESID 2 (D): C 176.296 176.296 177.678 -1.382 RESID 2 (D): CA 52.151 52.151 56.559 -4.408 RESID 2 (D): CB 39.756 39.756 40.303 -0.547 RESID 3 (F): N 120.769 120.769 119.021 1.748 RESID 3 (F): HA 4.317 4.317 4.298 0.019 RESID 3 (F): C 177.588 177.588 177.465 0.123 RESID 3 (F): CA 60.179 60.179 60.847 -0.668 RESID 3 (F): CB 38.549 38.549 38.781 -0.232 RESID 4 (K): N 118.096 118.096 118.440 -0.344 RESID 4 (K): HA 3.788 3.788 3.945 -0.157 RESID 4 (K): C 178.538 178.538 176.446 2.092 RESID 4 (K): CA 59.115 59.115 57.045 2.070 RESID 4 (K): CB 30.555 30.555 31.665 -1.109 RESID 5 (A): N 121.928 121.928 121.944 -0.016 RESID 5 (A): HA 4.018 4.018 4.156 -0.138 RESID 5 (A): C 180.822 180.822 179.123 1.699 RESID 5 (A): CA 54.422 54.422 54.740 -0.318 RESID 5 (A): CB 17.757 17.757 19.752 -1.995 RESID 6 (I): N 119.096 119.096 115.569 3.527 RESID 6 (I): HA 3.618 3.618 4.013 -0.395 RESID 6 (I): C 179.333 179.333 177.849 1.484 RESID 6 (I): CA 64.694 64.694 64.102 0.592 RESID 6 (I): CB 37.945 37.945 37.409 0.536 RESID 7 (A): N 125.217 125.217 122.971 2.246 RESID 7 (A): HA 3.703 3.703 4.130 -0.427 RESID 7 (A): C 179.191 179.191 179.560 -0.369 RESID 7 (A): CA 54.860 54.860 55.031 -0.171 RESID 7 (A): CB 15.957 15.957 18.820 -2.863 RESID 8 (Q): N 115.811 115.811 117.044 -1.233 RESID 8 (Q): HA 3.837 3.837 4.011 -0.174 RESID 8 (Q): C 178.863 178.863 178.490 0.373 RESID 8 (Q): CA 58.629 58.629 59.152 -0.523 RESID 8 (Q): CB 27.625 27.625 28.358 -0.733 RESID 9 (Q): N 119.722 119.722 117.467 2.255 RESID 9 (Q): HA 3.991 3.991 4.346 -0.355 RESID 9 (Q): C 179.015 179.015 178.487 0.528 RESID 9 (Q): CA 58.499 58.499 57.774 0.725 RESID 9 (Q): CB 27.823 27.823 28.493 -0.670 RESID 10 (T): N 117.989 117.989 117.551 0.438 RESID 10 (T): HA 3.624 3.624 4.491 -0.867 RESID 10 (T): C 175.424 175.424 175.968 -0.544 RESID 10 (T): CA 66.689 66.689 65.631 1.058 RESID 10 (T): CB 67.309 67.309 68.739 -1.430 RESID 11 (A): N 124.197 124.197 124.527 -0.330 RESID 11 (A): HA 3.954 3.954 4.191 -0.237 RESID 11 (A): C 180.261 180.261 179.245 1.016 RESID 11 (A): CA 55.441 55.441 55.507 -0.066 RESID 11 (A): CB 17.787 17.787 18.470 -0.683 RESID 12 (Q): N 116.534 116.534 116.341 0.193 RESID 12 (Q): HA 3.894 3.894 4.174 -0.280 RESID 12 (Q): C 178.687 178.687 177.920 0.767 RESID 12 (Q): CA 58.094 58.094 58.077 0.017 RESID 12 (Q): CB 27.890 27.890 28.445 -0.555 RESID 13 (E): N 121.695 121.695 121.002 0.693 RESID 13 (E): HA 3.652 3.652 4.212 -0.560 RESID 13 (E): C 178.191 178.191 179.301 -1.110 RESID 13 (E): CA 58.995 58.995 59.084 -0.089 RESID 13 (E): CB 28.219 28.219 29.799 -1.580 RESID 14 (V): N 119.210 119.210 120.125 -0.915 RESID 14 (V): HA 2.817 2.817 4.233 -1.416 RESID 14 (V): C 177.157 177.157 178.526 -1.369 RESID 14 (V): CA 65.978 65.978 65.884 0.094 RESID 14 (V): CB 30.934 30.934 32.035 -1.101 RESID 15 (L): N 121.125 121.125 120.189 0.936 RESID 15 (L): HA 3.663 3.663 4.334 -0.671 RESID 15 (L): C 179.097 179.097 177.853 1.244 RESID 15 (L): CA 57.935 57.935 56.578 1.357 RESID 15 (L): CB 40.898 40.898 41.895 -0.997 RESID 16 (G): N 104.873 104.873 105.945 -1.072 RESID 16 (G): C 177.490 177.490 175.820 1.670 RESID 16 (G): CA 46.669 46.669 47.039 -0.370 RESID 17 (Y): N 122.752 122.752 118.115 4.637 RESID 17 (Y): HA 4.587 4.587 4.528 0.059 RESID 17 (Y): C 178.789 178.789 176.099 2.690 RESID 17 (Y): CA 56.815 56.815 60.203 -3.388 RESID 17 (Y): CB 34.182 34.182 38.522 -4.340 RESID 18 (N): N 115.698 115.698 113.987 1.711 RESID 18 (N): HA 4.481 4.481 4.721 -0.240 RESID 18 (N): C 175.851 175.851 175.781 0.070 RESID 18 (N): CA 55.948 55.948 53.617 2.331 RESID 18 (N): CB 39.822 39.822 37.764 2.058 RESID 19 (R): N 114.982 114.982 117.553 -2.571 RESID 19 (R): HA 4.146 4.146 4.345 -0.199 RESID 19 (R): C 175.244 175.244 175.414 -0.170 RESID 19 (R): CA 55.981 55.981 56.743 -0.763 RESID 19 (R): CB 30.491 30.491 31.454 -0.963 RESID 20 (D): N 120.303 120.303 117.797 2.506 RESID 20 (D): HA 4.684 4.684 4.828 -0.144 RESID 20 (D): C 176.870 176.870 174.018 2.852 RESID 20 (D): CA 52.969 52.969 53.223 -0.254 RESID 20 (D): CB 39.905 39.905 42.887 -2.982 RESID 21 (T): N 116.502 116.502 111.032 5.470 RESID 21 (T): HA 4.667 4.667 4.129 0.538 RESID 21 (T): C 175.068 175.068 173.256 1.812 RESID 21 (T): CA 61.135 61.135 60.861 0.274 RESID 21 (T): CB 68.622 68.622 70.125 -1.503 RESID 22 (S): N 119.005 119.005 120.722 -1.717 RESID 22 (S): HA 4.865 4.865 4.122 0.743 RESID 22 (S): C 173.891 173.891 173.885 0.006 RESID 22 (S): CA 57.432 57.432 56.982 0.450 RESID 22 (S): CB 65.304 65.304 64.720 0.584 RESID 23 (G): N 109.247 109.247 106.919 2.328 RESID 23 (G): C 174.150 174.150 173.710 0.440 RESID 23 (G): CA 45.737 45.737 45.638 0.099 RESID 24 (W): N 120.504 120.504 117.471 3.033 RESID 24 (W): HA 4.270 4.270 5.270 -1.000 RESID 24 (W): C 176.024 176.024 174.669 1.355 RESID 24 (W): CA 56.522 56.522 54.111 2.411 RESID 24 (W): CB 29.949 29.949 31.050 -1.101 RESID 25 (K): N 124.399 124.399 119.405 4.994 RESID 25 (K): HA 4.502 4.502 4.580 -0.078 RESID 25 (K): C 176.084 176.084 175.489 0.595 RESID 25 (K): CA 54.223 54.223 56.022 -1.799 RESID 25 (K): CB 33.853 33.853 35.447 -1.594 RESID 26 (V): N 126.821 126.821 125.417 1.404 RESID 26 (V): HA 3.973 3.973 4.164 -0.191 RESID 26 (V): C 176.604 176.604 175.555 1.049 RESID 26 (V): CA 64.412 64.412 63.601 0.811 RESID 26 (V): CB 31.115 31.115 30.915 0.200 RESID 27 (V): N 124.356 124.356 125.708 -1.352 RESID 27 (V): HA 4.462 4.462 4.189 0.273 RESID 27 (V): C 175.963 175.963 174.888 1.075 RESID 27 (V): CA 61.863 61.863 61.908 -0.045 RESID 27 (V): CB 33.011 33.011 33.633 -0.622 RESID 28 (K): N 120.454 120.454 121.111 -0.657 RESID 28 (K): HA 4.407 4.407 4.676 -0.269 RESID 28 (K): C 173.212 173.212 174.005 -0.793 RESID 28 (K): CA 56.598 56.598 55.319 1.279 RESID 28 (K): CB 35.983 35.983 34.877 1.106 RESID 29 (T): N 120.504 120.504 117.353 3.151 RESID 29 (T): HA 5.244 5.244 4.889 0.355 RESID 29 (T): C 174.018 174.018 173.821 0.197 RESID 29 (T): CA 59.868 59.868 60.034 -0.166 RESID 29 (T): CB 70.256 70.256 70.998 -0.742 RESID 30 (S): N 120.172 120.172 121.355 -1.183 RESID 30 (S): HA 4.659 4.659 4.435 0.224 RESID 30 (S): C 173.559 173.559 175.329 -1.770 RESID 30 (S): CA 57.151 57.151 60.070 -2.919 RESID 30 (S): CB 64.401 64.401 63.863 0.538 RESID 31 (K): N 124.389 124.389 116.977 7.412 RESID 31 (K): HA 4.402 4.402 4.418 -0.016 RESID 31 (K): CA 57.077 57.077 56.847 0.230 RESID 31 (K): CB 29.046 29.046 32.862 -3.816 RESID 32 (K): HA 3.746 3.746 4.361 -0.615 RESID 32 (K): C 175.741 175.741 173.728 2.013 RESID 32 (K): CA 57.253 57.253 56.795 0.458 RESID 32 (K): CB 29.089 29.089 33.744 -4.655 RESID 33 (I): N 124.429 124.429 112.355 12.074 RESID 33 (I): HA 4.664 4.664 4.818 -0.154 RESID 33 (I): C 175.558 175.558 173.928 1.630 RESID 33 (I): CA 59.961 59.961 59.156 0.805 RESID 33 (I): CB 38.530 38.530 41.668 -3.138 RESID 34 (T): N 120.542 120.542 117.559 2.983 RESID 34 (T): HA 4.946 4.946 4.749 0.197 RESID 34 (T): C 173.716 173.716 173.587 0.129 RESID 34 (T): CA 61.772 61.772 62.008 -0.236 RESID 34 (T): CB 70.808 70.808 70.220 0.588 RESID 35 (V): N 127.355 127.355 129.075 -1.720 RESID 35 (V): HA 4.914 4.914 4.803 0.111 RESID 35 (V): C 174.900 174.900 174.879 0.021 RESID 35 (V): CA 60.669 60.669 60.947 -0.278 RESID 35 (V): CB 33.014 33.014 32.617 0.397 RESID 36 (S): N 123.669 123.669 124.849 -1.180 RESID 36 (S): HA 5.852 5.852 4.889 0.963 RESID 36 (S): C 172.609 172.609 173.417 -0.808 RESID 36 (S): CA 56.620 56.620 56.797 -0.177 RESID 36 (S): CB 66.104 66.104 63.909 2.195 RESID 37 (S): N 115.683 115.683 121.321 -5.638 RESID 37 (S): HA 5.822 5.822 5.142 0.680 RESID 37 (S): C 173.183 173.183 173.680 -0.497 RESID 37 (S): CA 56.845 56.845 56.831 0.014 RESID 37 (S): CB 67.888 67.888 64.489 3.399 RESID 38 (K): N 117.976 117.976 126.829 -8.853 RESID 38 (K): HA 4.290 4.290 4.768 -0.478 RESID 38 (K): C 173.875 173.875 175.008 -1.133 RESID 38 (K): CA 54.917 54.917 55.197 -0.279 RESID 38 (K): CB 34.697 34.697 34.905 -0.208 RESID 39 (A): N 122.788 122.788 120.414 2.374 RESID 39 (A): HA 4.139 4.139 4.435 -0.296 RESID 39 (A): C 178.207 178.207 175.597 2.610 RESID 39 (A): CA 52.492 52.492 51.469 1.023 RESID 39 (A): CB 17.512 17.512 21.212 -3.700 RESID 40 (S): N 115.317 115.317 117.021 -1.704 RESID 40 (S): HA 3.991 3.991 4.483 -0.492 RESID 40 (S): C 175.788 175.788 175.494 0.294 RESID 40 (S): CA 57.766 57.766 57.370 0.396 RESID 40 (S): CB 62.928 62.928 64.694 -1.766 RESID 41 (R): N 124.352 124.352 121.931 2.421 RESID 41 (R): HA 4.332 4.332 4.219 0.113 RESID 41 (R): C 176.820 176.820 175.793 1.027 RESID 41 (R): CA 55.609 55.609 57.011 -1.402 RESID 41 (R): CB 29.732 29.732 29.901 -0.169 RESID 42 (K): N 117.484 117.484 116.124 1.360 RESID 42 (K): HA 4.138 4.138 4.064 0.074 RESID 42 (K): C 174.695 174.695 175.425 -0.730 RESID 42 (K): CA 54.752 54.752 57.668 -2.916 RESID 42 (K): CB 32.317 32.317 29.887 2.430 RESID 43 (F): N 115.567 115.567 117.063 -1.496 RESID 43 (F): HA 4.480 4.480 4.741 -0.261 RESID 43 (F): C 172.238 172.238 175.317 -3.079 RESID 43 (F): CA 54.147 54.147 58.267 -4.120 RESID 43 (F): CB 38.506 38.506 39.920 -1.414 RESID 44 (H): N 118.366 118.366 116.529 1.837 RESID 44 (H): HA 4.657 4.657 4.596 0.061 RESID 44 (H): C 173.209 173.209 175.242 -2.033 RESID 44 (H): CA 54.180 54.180 56.445 -2.265 RESID 44 (H): CB 27.387 27.387 32.515 -5.128 RESID 45 (G): N 113.131 113.131 106.691 6.440 RESID 45 (G): C 170.998 170.998 172.326 -1.328 RESID 45 (G): CA 44.204 44.204 45.444 -1.240 RESID 46 (N): N 117.871 117.871 118.294 -0.423 RESID 46 (N): HA 4.936 4.936 4.900 0.036 RESID 46 (N): C 172.941 172.941 174.008 -1.067 RESID 46 (N): CA 52.825 52.825 51.834 0.991 RESID 46 (N): CB 40.700 40.700 40.797 -0.097 RESID 47 (L): N 122.499 122.499 121.426 1.073 RESID 47 (L): HA 4.798 4.798 4.762 0.036 RESID 47 (L): C 174.649 174.649 175.079 -0.430 RESID 47 (L): CA 53.634 53.634 54.626 -0.992 RESID 47 (L): CB 42.959 42.959 44.217 -1.258 RESID 48 (Y): N 123.099 123.099 121.826 1.273 RESID 48 (Y): HA 5.307 5.307 5.380 -0.073 RESID 48 (Y): C 174.407 174.407 174.275 0.132 RESID 48 (Y): CA 57.407 57.407 56.653 0.754 RESID 48 (Y): CB 42.205 42.205 41.854 0.351 RESID 49 (R): N 121.786 121.786 123.979 -2.193 RESID 49 (R): HA 4.892 4.892 5.272 -0.380 RESID 49 (R): C 174.594 174.594 173.730 0.864 RESID 49 (R): CA 53.395 53.395 54.023 -0.628 RESID 49 (R): CB 33.130 33.130 33.375 -0.245 RESID 50 (V): N 129.112 129.112 124.926 4.186 RESID 50 (V): HA 5.176 5.176 4.852 0.324 RESID 50 (V): C 173.153 173.153 173.812 -0.659 RESID 50 (V): CA 59.039 59.039 59.471 -0.432 RESID 50 (V): CB 33.643 33.643 36.239 -2.596 RESID 51 (E): N 125.509 125.509 127.920 -2.411 RESID 51 (E): HA 5.616 5.616 5.263 0.353 RESID 51 (E): C 174.947 174.947 174.662 0.285 RESID 51 (E): CA 53.530 53.530 55.119 -1.589 RESID 51 (E): CB 34.069 34.069 32.439 1.630 RESID 52 (G): N 108.717 108.717 111.093 -2.376 RESID 52 (G): C 170.020 170.020 172.174 -2.154 RESID 52 (G): CA 44.267 44.267 43.922 0.345 RESID 53 (I): N 119.599 119.599 122.295 -2.696 RESID 53 (I): HA 4.916 4.916 4.831 0.085 RESID 53 (I): C 176.261 176.261 175.403 0.858 RESID 53 (I): CA 58.666 58.666 61.077 -2.411 RESID 53 (I): CB 38.514 38.514 39.074 -0.560 RESID 54 (I): N 126.831 126.831 128.247 -1.416 RESID 54 (I): HA 4.562 4.562 4.482 0.080 RESID 54 (I): CA 54.774 54.774 57.957 -3.183 RESID 54 (I): CB 39.352 39.352 38.732 0.620 RESID 55 (P): C 173.631 173.631 175.868 -2.237 RESID 55 (P): CA 62.024 62.024 63.109 -1.085 RESID 55 (P): CB 26.734 26.734 29.988 -3.253 RESID 56 (E): N 122.765 122.765 120.356 2.409 RESID 56 (E): HA 4.528 4.528 4.560 -0.032 RESID 56 (E): C 174.166 174.166 174.356 -0.190 RESID 56 (E): CA 53.885 53.885 54.361 -0.476 RESID 56 (E): CB 33.707 33.707 33.694 0.013 RESID 57 (S): N 119.748 119.748 114.361 5.387 RESID 57 (S): HA 4.144 4.144 5.116 -0.972 RESID 57 (S): CA 56.583 56.583 54.562 2.022 RESID 57 (S): CB 62.633 62.633 63.891 -1.258 RESID 58 (P): C 179.614 179.614 177.157 2.457 RESID 58 (P): CA 65.360 65.360 65.002 0.358 RESID 58 (P): CB 30.461 30.461 31.794 -1.333 RESID 59 (A): N 120.864 120.864 120.469 0.395 RESID 59 (A): HA 4.519 4.519 4.178 0.341 RESID 59 (A): C 179.421 179.421 179.579 -0.158 RESID 59 (A): CA 54.970 54.970 54.935 0.035 RESID 59 (A): CB 18.206 18.206 18.566 -0.360 RESID 60 (K): N 119.663 119.663 119.500 0.163 RESID 60 (K): HA 3.876 3.876 4.167 -0.291 RESID 60 (K): C 179.075 179.075 178.791 0.284 RESID 60 (K): CA 58.527 58.527 58.784 -0.257 RESID 60 (K): CB 31.790 31.790 32.240 -0.450 RESID 61 (L): N 120.274 120.274 120.405 -0.131 RESID 61 (L): HA 4.395 4.395 4.514 -0.119 RESID 61 (L): C 177.429 177.429 178.722 -1.293 RESID 61 (L): CA 56.969 56.969 58.659 -1.690 RESID 61 (L): CB 41.168 41.168 41.941 -0.773 RESID 62 (S): N 112.635 112.635 112.090 0.545 RESID 62 (S): HA 3.967 3.967 4.235 -0.268 RESID 62 (S): C 175.145 175.145 175.789 -0.644 RESID 62 (S): CA 61.731 61.731 60.908 0.823 RESID 62 (S): CB 63.288 63.288 62.471 0.817 RESID 63 (D): N 121.374 121.374 122.026 -0.652 RESID 63 (D): HA 4.393 4.393 4.447 -0.054 RESID 63 (D): C 177.564 177.564 178.887 -1.323 RESID 63 (D): CA 57.802 57.802 56.639 1.163 RESID 63 (D): CB 41.339 41.339 41.125 0.214 RESID 64 (F): N 119.423 119.423 120.223 -0.800 RESID 64 (F): HA 3.864 3.864 3.230 0.634 RESID 64 (F): C 176.624 176.624 176.957 -0.333 RESID 64 (F): CA 60.486 60.486 60.151 0.334 RESID 64 (F): CB 39.444 39.444 38.196 1.248 RESID 65 (L): N 115.895 115.895 116.481 -0.586 RESID 65 (L): HA 3.881 3.881 3.694 0.187 RESID 65 (L): C 177.118 177.118 177.457 -0.339 RESID 65 (L): CA 55.675 55.675 54.726 0.949 RESID 65 (L): CB 42.014 42.014 41.272 0.742 RESID 66 (Y): N 120.553 120.553 120.519 0.034 RESID 66 (Y): HA 4.283 4.283 3.808 0.475 RESID 66 (Y): C 176.452 176.452 176.888 -0.436 RESID 66 (Y): CA 59.331 59.331 60.532 -1.201 RESID 66 (Y): CB 40.722 40.722 37.931 2.791 RESID 67 (Q): N 115.881 115.881 112.170 3.711 RESID 67 (Q): HA 3.934 3.934 4.145 -0.211 RESID 67 (Q): C 177.130 177.130 174.863 2.267 RESID 67 (Q): CA 55.503 55.503 56.431 -0.928 RESID 67 (Q): CB 27.959 27.959 29.383 -1.423 RESID 68 (T): N 110.296 110.296 111.748 -1.452 RESID 68 (T): HA 4.292 4.292 4.396 -0.104 RESID 68 (T): C 177.759 177.759 173.786 3.973 RESID 68 (T): CA 62.585 62.585 61.833 0.752 RESID 68 (T): CB 68.860 68.860 68.326 0.534 RESID 69 (G): N 109.779 109.779 107.512 2.267 RESID 69 (G): C 174.517 174.517 173.682 0.835 RESID 69 (G): CA 47.352 47.352 45.104 2.248 RESID 70 (D): N 117.895 117.895 118.125 -0.230 RESID 70 (D): HA 4.838 4.838 4.585 0.253 RESID 70 (D): C 176.997 176.997 176.758 0.239 RESID 70 (D): CA 53.570 53.570 55.512 -1.942 RESID 70 (D): CB 41.634 41.634 41.100 0.534 RESID 71 (R): N 122.868 122.868 120.739 2.129 RESID 71 (R): HA 4.875 4.875 3.751 1.124 RESID 71 (R): C 176.407 176.407 176.733 -0.326 RESID 71 (R): CA 57.751 57.751 59.432 -1.681 RESID 71 (R): CB 29.873 29.873 29.935 -0.062 RESID 72 (I): N 108.545 108.545 108.771 -0.226 RESID 72 (I): HA 3.631 3.631 3.874 -0.243 RESID 72 (I): C 176.399 176.399 175.759 0.640 RESID 72 (I): CA 61.770 61.770 61.713 0.057 RESID 72 (I): CB 36.540 36.540 36.416 0.124 RESID 73 (T): N 114.002 114.002 115.405 -1.403 RESID 73 (T): HA 3.919 3.919 3.966 -0.047 RESID 73 (T): C 174.606 174.606 175.617 -1.011 RESID 73 (T): CA 64.444 64.444 65.487 -1.043 RESID 73 (T): CB 68.375 68.375 69.632 -1.256 RESID 74 (W): N 114.518 114.518 117.593 -3.075 RESID 74 (W): HA 4.808 4.808 5.109 -0.301 RESID 74 (W): C 175.546 175.546 176.082 -0.536 RESID 74 (W): CA 54.686 54.686 56.718 -2.032 RESID 74 (W): CB 30.692 30.692 30.199 0.493 RESID 75 (D): N 123.005 123.005 120.904 2.101 RESID 75 (D): HA 4.153 4.153 3.890 0.263 RESID 75 (D): C 175.117 175.117 175.467 -0.350 RESID 75 (D): CA 52.234 52.234 55.357 -3.123 RESID 75 (D): CB 37.218 37.218 41.283 -4.066 RESID 76 (K): N 120.168 120.168 121.956 -1.788 RESID 76 (K): HA 4.135 4.135 4.493 -0.358 RESID 76 (K): C 176.794 176.794 175.665 1.129 RESID 76 (K): CA 55.499 55.499 56.736 -1.238 RESID 76 (K): CB 31.013 31.013 33.981 -2.968 RESID 77 (S): N 114.046 114.046 114.563 -0.517 RESID 77 (S): HA 4.265 4.265 4.740 -0.475 RESID 77 (S): C 173.582 173.582 173.044 0.538 RESID 77 (S): CA 59.743 59.743 58.447 1.296 RESID 77 (S): CB 63.740 63.740 64.286 -0.546 RESID 78 (L): N 119.968 119.968 122.365 -2.397 RESID 78 (L): HA 4.667 4.667 4.711 -0.044 RESID 78 (L): C 175.475 175.475 175.973 -0.498 RESID 78 (L): CA 53.478 53.478 54.041 -0.563 RESID 78 (L): CB 44.631 44.631 44.886 -0.255 RESID 79 (Q): N 115.931 115.931 115.316 0.615 RESID 79 (Q): HA 4.392 4.392 4.507 -0.115 RESID 79 (Q): C 175.220 175.220 174.847 0.373 RESID 79 (Q): CA 56.317 56.317 56.105 0.212 RESID 79 (Q): CB 31.409 31.409 31.738 -0.329 RESID 80 (V): N 118.138 118.138 119.280 -1.142 RESID 80 (V): HA 3.987 3.987 4.389 -0.402 RESID 80 (V): C 173.205 173.205 173.873 -0.668 RESID 80 (V): CA 61.277 61.277 60.990 0.287 RESID 80 (V): CB 37.170 37.170 35.152 2.018 RESID 81 (Y): N 128.849 128.849 123.342 5.507 RESID 81 (Y): HA 4.662 4.662 5.083 -0.421 RESID 81 (Y): C 172.310 172.310 174.762 -2.452 RESID 81 (Y): CA 58.316 58.316 54.807 3.509 RESID 81 (Y): CB 38.789 38.789 39.945 -1.156 RESID 82 (N): N 121.701 121.701 121.060 0.641 RESID 82 (N): HA 5.040 5.040 4.770 0.270 RESID 82 (N): C 173.823 173.823 173.877 -0.054 RESID 82 (N): CA 50.592 50.592 52.963 -2.371 RESID 82 (N): CB 41.113 41.113 41.666 -0.553 RESID 83 (M): N 124.666 124.666 124.384 0.282 RESID 83 (M): HA 4.677 4.677 4.371 0.306 RESID 83 (M): C 175.280 175.280 176.794 -1.514 RESID 83 (M): CA 55.918 55.918 55.054 0.864 RESID 83 (M): CB 31.103 31.103 31.341 -0.238 RESID 84 (V): N 120.486 120.486 123.375 -2.889 RESID 84 (V): HA 4.378 4.378 4.116 0.262 RESID 84 (V): C 175.646 175.646 176.566 -0.920 RESID 84 (V): CA 61.463 61.463 63.257 -1.794 RESID 84 (V): CB 32.106 32.106 32.464 -0.358 RESID 85 (H): N 119.123 119.123 118.718 0.405 RESID 85 (H): HA 4.504 4.504 4.718 -0.214 RESID 85 (H): C 172.377 172.377 173.329 -0.952 RESID 85 (H): CA 56.983 56.983 55.659 1.324 RESID 85 (H): CB 32.759 32.759 31.929 0.830 RESID 86 (R): N 130.951 130.951 125.747 5.204 RESID 86 (R): HA 4.284 4.284 4.361 -0.077 RESID 86 (R): C 174.136 174.136 175.842 -1.706 RESID 86 (R): CA 55.936 55.936 55.658 0.278 RESID 86 (R): CB 29.547 29.547 30.826 -1.278 RESID 87 (I): N 128.363 128.363 125.009 3.354 RESID 87 (I): HA 3.873 3.873 3.856 0.017 RESID 87 (I): C 175.677 175.677 176.324 -0.647 RESID 87 (I): CA 63.172 63.172 63.031 0.141 RESID 87 (I): CB 38.594 38.594 37.731 0.863 RESID 88 (D): N 116.735 116.735 117.397 -0.662 RESID 88 (D): HA 4.514 4.514 4.656 -0.142 RESID 88 (D): CA 53.431 53.431 54.325 -0.894 RESID 88 (D): CB 39.982 39.982 40.869 -0.887 RESID 89 (S): HA 4.165 4.165 4.565 -0.400 RESID 89 (S): C 174.905 174.905 173.746 1.159 RESID 89 (S): CA 61.560 61.560 58.707 2.853 RESID 89 (S): CB 63.238 63.238 64.827 -1.589 RESID 90 (D): N 121.157 121.157 119.575 1.582 RESID 90 (D): HA 4.893 4.893 5.001 -0.108 RESID 90 (D): C 174.653 174.653 174.114 0.539 RESID 90 (D): CA 54.794 54.794 54.251 0.543 RESID 90 (D): CB 43.415 43.415 43.916 -0.501 RESID 91 (T): N 114.317 114.317 115.280 -0.963 RESID 91 (T): HA 5.866 5.866 5.284 0.582 RESID 91 (T): C 174.424 174.424 172.797 1.627 RESID 91 (T): CA 61.596 61.596 61.891 -0.295 RESID 91 (T): CB 68.970 68.970 70.881 -1.911 RESID 92 (F): N 124.215 124.215 124.695 -0.480 RESID 92 (F): HA 4.934 4.934 4.876 0.058 RESID 92 (F): C 170.565 170.565 173.848 -3.283 RESID 92 (F): CA 56.119 56.119 56.305 -0.186 RESID 92 (F): CB 41.015 41.015 43.895 -2.880 RESID 93 (I): N 118.597 118.597 118.146 0.451 RESID 93 (I): HA 4.807 4.807 4.900 -0.093 RESID 93 (I): C 174.565 174.565 174.399 0.166 RESID 93 (I): CA 57.936 57.936 59.872 -1.936 RESID 93 (I): CB 36.938 36.938 41.094 -4.156 RESID 94 (C): N 130.103 130.103 127.226 2.877 RESID 94 (C): HA 5.034 5.034 4.723 0.311 RESID 94 (C): C 172.476 172.476 173.992 -1.516 RESID 94 (C): CA 55.248 55.248 56.823 -1.575 RESID 94 (C): CB 31.075 31.075 29.519 1.556 RESID 95 (H): N 128.284 128.284 129.874 -1.590 RESID 95 (H): HA 5.569 5.569 5.244 0.325 RESID 95 (H): C 173.386 173.386 174.235 -0.849 RESID 95 (H): CA 52.498 52.498 55.281 -2.783 RESID 95 (H): CB 34.160 34.160 29.274 4.886 RESID 96 (T): N 124.458 124.458 124.594 -0.136 RESID 96 (T): HA 4.827 4.827 4.650 0.177 RESID 96 (T): C 174.121 174.121 173.948 0.173 RESID 96 (T): CA 61.040 61.040 62.640 -1.600 RESID 96 (T): CB 70.662 70.662 69.194 1.468 RESID 97 (I): N 122.996 122.996 129.339 -6.343 RESID 97 (I): HA 4.515 4.515 4.109 0.406 RESID 97 (I): C 177.083 177.083 176.044 1.039 RESID 97 (I): CA 60.245 60.245 60.311 -0.066 RESID 97 (I): CB 40.306 40.306 36.733 3.573 RESID 98 (T): N 120.193 120.193 125.184 -4.991 RESID 98 (T): HA 4.638 4.638 4.731 -0.093 RESID 98 (T): C 174.673 174.673 173.691 0.982 RESID 98 (T): CA 62.118 62.118 61.215 0.903 RESID 98 (T): CB 70.283 70.283 70.493 -0.210 RESID 99 (Q): N 116.025 116.025 127.106 -11.081 RESID 99 (Q): HA 4.285 4.285 4.529 -0.244 RESID 99 (Q): C 175.903 175.903 174.931 0.972 RESID 99 (Q): CA 55.308 55.308 55.204 0.104 RESID 99 (Q): CB 28.375 28.375 28.832 -0.457 RESID 100 (S): N 115.526 115.526 119.633 -4.107 RESID 100 (S): HA 4.198 4.198 4.530 -0.332 RESID 100 (S): C 174.014 174.014 173.068 0.946 RESID 100 (S): CA 58.264 58.264 57.839 0.425 RESID 100 (S): CB 63.736 63.736 62.846 0.890 RESID 101 (F): N 121.309 121.309 125.172 -3.863 RESID 101 (F): HA 4.681 4.681 4.634 0.047 RESID 101 (F): C 175.259 175.259 175.530 -0.271 RESID 101 (F): CA 56.171 56.171 57.183 -1.012 RESID 101 (F): CB 40.649 40.649 41.199 -0.550 RESID 102 (A): N 123.242 123.242 129.821 -6.579 RESID 102 (A): HA 4.118 4.118 4.518 -0.400 RESID 102 (A): C 178.263 178.263 177.193 1.070 RESID 102 (A): CA 52.884 52.884 51.227 1.657 RESID 102 (A): CB 17.814 17.814 17.570 0.244 RESID 103 (V): N 119.609 119.609 120.413 -0.804 RESID 103 (V): HA 3.634 3.634 3.733 -0.099 RESID 103 (V): C 176.103 176.103 175.759 0.344 RESID 103 (V): CA 62.671 62.671 63.661 -0.990 RESID 103 (V): CB 30.424 30.424 31.587 -1.163 RESID 104 (G): N 110.018 110.018 103.594 6.424 RESID 104 (G): C 174.127 174.127 175.362 -1.235 RESID 104 (G): CA 44.724 44.724 45.047 -0.323 RESID 105 (S): N 115.066 115.066 116.472 -1.406 RESID 105 (S): HA 4.143 4.143 4.398 -0.255 RESID 105 (S): C 174.142 174.142 174.449 -0.307 RESID 105 (S): CA 59.031 59.031 59.881 -0.850 RESID 105 (S): CB 62.920 62.920 63.664 -0.745 RESID 106 (I): N 121.510 121.510 118.653 2.857 RESID 106 (I): HA 4.144 4.144 4.146 -0.002 RESID 106 (I): C 175.253 175.253 174.723 0.530 RESID 106 (I): CA 60.849 60.849 60.094 0.755 RESID 106 (I): CB 38.332 38.332 40.651 -2.319 RESID 107 (S): N 122.966 122.966 120.448 2.518 RESID 107 (S): HA 4.490 4.490 4.586 -0.096 RESID 107 (S): CA 57.708 57.708 55.215 2.493 RESID 107 (S): CB 61.737 61.737 62.515 -0.778 RESID 108 (P): HA 4.453 4.453 4.104 0.349 RESID 108 (P): C 170.083 170.083 175.651 -5.568 RESID 108 (P): CA 64.208 64.208 63.530 0.678 RESID 108 (P): CB 31.576 31.576 31.929 -0.353 RESID 109 (R): N 125.119 125.119 123.163 1.956 RESID 109 (R): HA 3.884 3.884 4.566 -0.682 RESID 109 (R): C 175.759 175.759 174.220 1.539 RESID 109 (R): CA 52.507 52.507 54.383 -1.877 RESID 109 (R): CB 35.416 35.416 34.405 1.011 RESID 110 (D): N 116.862 116.862 119.942 -3.080 RESID 110 (D): HA 5.446 5.446 4.984 0.462 RESID 110 (D): C 173.021 173.021 174.207 -1.186 RESID 110 (D): CA 50.665 50.665 52.949 -2.284 RESID 110 (D): CB 45.168 45.168 44.935 0.232 RESID 111 (F): N 113.819 113.819 120.152 -6.333 RESID 111 (F): HA 4.794 4.794 4.855 -0.061 RESID 111 (F): C 174.977 174.977 173.027 1.950 RESID 111 (F): CA 56.057 56.057 56.360 -0.303 RESID 111 (F): CB 43.518 43.518 43.162 0.356 RESID 112 (I): N 123.640 123.640 125.788 -2.148 RESID 112 (I): HA 4.963 4.963 4.624 0.339 RESID 112 (I): C 173.909 173.909 173.920 -0.011 RESID 112 (I): CA 57.348 57.348 58.804 -1.456 RESID 112 (I): CB 37.257 37.257 38.904 -1.647 RESID 113 (D): N 122.567 122.567 124.870 -2.303 RESID 113 (D): HA 5.307 5.307 4.500 0.807 RESID 113 (D): C 173.411 173.411 175.170 -1.759 RESID 113 (D): CA 52.060 52.060 52.230 -0.170 RESID 113 (D): CB 44.810 44.810 40.816 3.994 RESID 114 (L): N 123.507 123.507 126.516 -3.009 RESID 114 (L): HA 4.450 4.450 4.698 -0.248 RESID 114 (L): C 174.315 174.315 175.067 -0.752 RESID 114 (L): CA 53.454 53.454 55.070 -1.616 RESID 114 (L): CB 44.149 44.149 42.965 1.183 RESID 115 (V): N 130.569 130.569 126.614 3.955 RESID 115 (V): HA 4.400 4.400 4.779 -0.379 RESID 115 (V): C 173.296 173.296 173.330 -0.034 RESID 115 (V): CA 61.470 61.470 59.507 1.963 RESID 115 (V): CB 32.174 32.174 34.596 -2.421 RESID 116 (Y): N 126.918 126.918 130.331 -3.413 RESID 116 (Y): HA 6.164 6.164 5.287 0.877 RESID 116 (Y): C 173.673 173.673 174.038 -0.365 RESID 116 (Y): CA 53.935 53.935 55.025 -1.090 RESID 116 (Y): CB 43.076 43.076 39.020 4.056 RESID 117 (I): N 126.112 126.112 130.697 -4.585 RESID 117 (I): HA 5.021 5.021 4.782 0.239 RESID 117 (I): CA 57.189 57.189 60.871 -3.682 RESID 117 (I): CB 40.943 40.943 38.461 2.482 RESID 118 (K): HA 3.780 3.780 4.609 -0.829 RESID 118 (K): C 173.257 173.257 174.431 -1.174 RESID 118 (K): CA 54.140 54.140 54.272 -0.132 RESID 118 (K): CB 35.249 35.249 36.386 -1.137 RESID 119 (R): N 125.399 125.399 124.975 0.424 RESID 119 (R): HA 4.804 4.804 5.355 -0.551 RESID 119 (R): C 175.845 175.845 176.001 -0.156 RESID 119 (R): CA 54.840 54.840 54.501 0.339 RESID 119 (R): CB 29.686 29.686 30.503 -0.817 RESID 120 (Y): N 122.871 122.871 125.690 -2.819 RESID 120 (Y): HA 4.501 4.501 4.320 0.181 RESID 120 (Y): C 175.827 175.827 175.576 0.251 RESID 120 (Y): CA 57.006 57.006 57.496 -0.490 RESID 120 (Y): CB 40.326 40.326 37.895 2.431 RESID 121 (E): N 119.532 119.532 127.257 -7.725 RESID 121 (E): HA 4.147 4.147 3.972 0.175 RESID 121 (E): C 176.649 176.649 177.011 -0.362 RESID 121 (E): CA 56.898 56.898 57.607 -0.709 RESID 121 (E): CB 29.281 29.281 28.416 0.865 RESID 122 (G): N 109.404 109.404 112.200 -2.796 RESID 122 (G): C 175.257 175.257 173.997 1.260 RESID 122 (G): CA 45.799 45.799 45.739 0.060 RESID 123 (N): N 112.914 112.914 117.589 -4.675 RESID 123 (N): HA 4.328 4.328 4.834 -0.506 RESID 123 (N): C 171.712 171.712 173.436 -1.724 RESID 123 (N): CA 54.040 54.040 54.084 -0.044 RESID 123 (N): CB 36.694 36.694 40.652 -3.958 RESID 124 (M): N 114.896 114.896 118.708 -3.812 RESID 124 (M): HA 5.182 5.182 5.004 0.178 RESID 124 (M): C 173.877 173.877 173.869 0.008 RESID 124 (M): CA 53.750 53.750 55.732 -1.982 RESID 124 (M): CB 34.239 34.239 36.781 -2.542 RESID 125 (N): N 124.535 124.535 123.945 0.590 RESID 125 (N): HA 5.566 5.566 5.301 0.265 RESID 125 (N): C 173.916 173.916 174.679 -0.763 RESID 125 (N): CA 51.420 51.420 52.710 -1.290 RESID 125 (N): CB 42.107 42.107 38.533 3.574 RESID 126 (I): N 120.766 120.766 123.723 -2.957 RESID 126 (I): HA 5.400 5.400 4.817 0.583 RESID 126 (I): C 175.992 175.992 173.836 2.156 RESID 126 (I): CA 60.229 60.229 59.424 0.805 RESID 126 (I): CB 40.568 40.568 41.186 -0.618 RESID 127 (I): N 131.913 131.913 124.959 6.954 RESID 127 (I): HA 5.050 5.050 4.976 0.074 RESID 127 (I): C 174.799 174.799 174.778 0.021 RESID 127 (I): CA 59.891 59.891 59.240 0.651 RESID 127 (I): CB 39.772 39.772 38.556 1.216 RESID 128 (S): N 122.400 122.400 124.578 -2.178 RESID 128 (S): HA 5.580 5.580 4.642 0.938 RESID 128 (S): C 172.763 172.763 173.752 -0.989 RESID 128 (S): CA 56.187 56.187 58.818 -2.631 RESID 128 (S): CB 66.656 66.656 64.209 2.447 RESID 129 (S): N 113.947 113.947 116.440 -2.493 RESID 129 (S): HA 5.704 5.704 5.274 0.430 RESID 129 (S): C 172.571 172.571 172.903 -0.332 RESID 129 (S): CA 55.889 55.889 57.301 -1.412 RESID 129 (S): CB 66.425 66.425 65.812 0.613 RESID 130 (K): N 117.050 117.050 123.185 -6.135 RESID 130 (K): HA 3.882 3.882 4.587 -0.705 RESID 130 (K): C 174.646 174.646 175.306 -0.660 RESID 130 (K): CA 55.295 55.295 55.170 0.125 RESID 130 (K): CB 35.341 35.341 36.056 -0.715 RESID 131 (S): N 122.397 122.397 120.766 1.631 RESID 131 (S): HA 4.468 4.468 5.197 -0.729 RESID 131 (S): C 172.284 172.284 174.857 -2.573 RESID 131 (S): CA 59.160 59.160 57.995 1.165 RESID 131 (S): CB 63.528 63.528 62.839 0.689 RESID 132 (V): N 110.802 110.802 121.703 -10.901 RESID 132 (V): HA 4.664 4.664 4.447 0.217 RESID 132 (V): C 174.298 174.298 175.349 -1.051 RESID 132 (V): CA 58.311 58.311 59.685 -1.375 RESID 132 (V): CB 36.268 36.268 34.484 1.784 RESID 133 (D): N 120.638 120.638 121.427 -0.789 RESID 133 (D): HA 4.669 4.669 3.777 0.892 RESID 133 (D): C 175.097 175.097 174.837 0.260 RESID 133 (D): CA 53.626 53.626 52.324 1.302 RESID 133 (D): CB 41.293 41.293 38.298 2.994 RESID 134 (F): N 124.955 124.955 118.495 6.460 RESID 134 (F): HA 5.197 5.197 5.001 0.196 RESID 134 (F): CA 53.945 53.945 55.006 -1.061 RESID 134 (F): CB 41.914 41.914 37.537 4.377 RESID 135 (P): HA 4.156 4.156 3.981 0.175 RESID 135 (P): C 176.345 176.345 176.779 -0.434 RESID 135 (P): CA 64.849 64.849 66.122 -1.273 RESID 135 (P): CB 31.656 31.656 31.581 0.075 RESID 136 (E): N 114.527 114.527 115.066 -0.539 RESID 136 (E): HA 3.775 3.775 3.953 -0.178 RESID 136 (E): C 175.166 175.166 177.006 -1.840 RESID 136 (E): CA 57.898 57.898 57.271 0.627 RESID 136 (E): CB 29.097 29.097 29.044 0.053 RESID 137 (Y): N 117.394 117.394 118.924 -1.530 RESID 137 (Y): HA 4.508 4.508 4.375 0.133 RESID 137 (Y): CA 55.684 55.684 60.568 -4.884 RESID 137 (Y): CB 39.825 39.825 36.620 3.205 RESID 139 (P): HA 4.302 4.302 4.614 -0.312 RESID 139 (P): C 175.921 175.921 176.076 -0.155 RESID 139 (P): CA 63.487 63.487 61.720 1.767 RESID 139 (P): CB 31.420 31.420 33.939 -2.519 RESID 140 (S): N 120.624 120.624 113.334 7.290 RESID 140 (S): HA 4.801 4.801 4.819 -0.018 RESID 140 (S): C 174.609 174.609 175.176 -0.567 RESID 140 (S): CA 56.170 56.170 57.865 -1.695 RESID 140 (S): CB 66.261 66.261 65.314 0.947 RESID 141 (S): N 114.421 114.421 117.052 -2.631 RESID 141 (S): HA 3.930 3.930 4.424 -0.494 RESID 141 (S): C 175.136 175.136 175.445 -0.309 RESID 141 (S): CA 59.248 59.248 60.736 -1.488 RESID 141 (S): CB 62.890 62.890 63.296 -0.406 RESID 142 (N): N 117.111 117.111 117.891 -0.780 RESID 142 (N): HA 4.138 4.138 4.427 -0.289 RESID 142 (N): C 173.560 173.560 174.390 -0.830 RESID 142 (N): CA 54.284 54.284 54.108 0.176 RESID 142 (N): CB 38.419 38.419 38.647 -0.228 RESID 143 (Y): N 113.817 113.817 116.210 -2.393 RESID 143 (Y): HA 4.667 4.667 4.680 -0.013 RESID 143 (Y): C 175.094 175.094 174.681 0.413 RESID 143 (Y): CA 54.238 54.238 56.718 -2.480 RESID 143 (Y): CB 41.456 41.456 39.346 2.110 RESID 144 (I): N 123.405 123.405 124.096 -0.691 RESID 144 (I): HA 3.986 3.986 4.564 -0.578 RESID 144 (I): C 174.733 174.733 175.209 -0.476 RESID 144 (I): CA 60.407 60.407 58.956 1.451 RESID 144 (I): CB 38.228 38.228 39.967 -1.739 RESID 145 (R): N 129.790 129.790 130.905 -1.115 RESID 145 (R): HA 4.949 4.949 4.314 0.635 RESID 145 (R): C 176.201 176.201 176.744 -0.543 RESID 145 (R): CA 52.885 52.885 55.771 -2.886 RESID 145 (R): CB 26.459 26.459 28.983 -2.524 RESID 146 (G): N 117.026 117.026 113.527 3.499 RESID 146 (G): C 171.220 171.220 173.655 -2.435 RESID 146 (G): CA 43.501 43.501 45.143 -1.642 RESID 147 (Y): N 119.717 119.717 128.187 -8.470 RESID 147 (Y): HA 4.265 4.265 4.602 -0.337 RESID 147 (Y): C 172.951 172.951 174.480 -1.529 RESID 147 (Y): CA 58.658 58.658 56.863 1.795 RESID 147 (Y): CB 42.261 42.261 37.943 4.318 RESID 148 (N): N 126.464 126.464 126.116 0.348 RESID 148 (N): HA 5.002 5.002 4.750 0.252 RESID 148 (N): C 175.217 175.217 174.181 1.036 RESID 148 (N): CA 52.824 52.824 51.667 1.157 RESID 148 (N): CB 37.764 37.764 39.681 -1.917 RESID 149 (H): N 125.914 125.914 125.814 0.100 RESID 149 (H): HA 4.493 4.493 4.561 -0.068 RESID 149 (H): CA 57.073 57.073 56.113 0.960 RESID 149 (H): CB 28.008 28.008 29.891 -1.883 RESID 150 (P): HA 4.006 4.006 4.354 -0.348 RESID 150 (P): C 174.161 174.161 175.855 -1.694 RESID 150 (P): CA 65.224 65.224 63.935 1.289 RESID 150 (P): CB 29.640 29.640 29.896 -0.256 RESID 151 (C): N 118.319 118.319 117.749 0.570 RESID 151 (C): HA 4.915 4.915 4.277 0.638 RESID 151 (C): C 172.580 172.580 173.393 -0.813 RESID 151 (C): CA 55.904 55.904 55.486 0.418 RESID 151 (C): CB 30.326 30.326 30.988 -0.662 RESID 152 (G): N 104.204 104.204 107.082 -2.878 RESID 152 (G): C 171.543 171.543 171.566 -0.023 RESID 152 (G): CA 45.960 45.960 45.662 0.298 RESID 153 (F): N 117.126 117.126 120.660 -3.534 RESID 153 (F): HA 5.329 5.329 4.800 0.529 RESID 153 (F): C 174.018 174.018 173.172 0.846 RESID 153 (F): CA 55.592 55.592 57.876 -2.284 RESID 153 (F): CB 42.285 42.285 41.710 0.575 RESID 154 (V): N 123.983 123.983 122.320 1.663 RESID 154 (V): HA 4.663 4.663 4.689 -0.026 RESID 154 (V): C 175.657 175.657 173.497 2.160 RESID 154 (V): CA 61.516 61.516 58.755 2.761 RESID 154 (V): CB 32.126 32.126 34.859 -2.733 RESID 155 (C): N 125.801 125.801 124.365 1.436 RESID 155 (C): HA 5.249 5.249 5.500 -0.251 RESID 155 (C): C 173.181 173.181 173.800 -0.619 RESID 155 (C): CA 56.088 56.088 56.676 -0.588 RESID 155 (C): CB 29.671 29.671 30.494 -0.823 RESID 156 (S): N 118.541 118.541 124.011 -5.470 RESID 156 (S): HA 5.217 5.217 5.249 -0.032 RESID 156 (S): CA 56.150 56.150 55.524 0.626 RESID 156 (S): CB 63.146 63.146 64.353 -1.207 RESID 157 (P): HA 4.787 4.787 4.228 0.559 RESID 157 (P): C 177.207 177.207 176.316 0.891 RESID 157 (P): CA 62.404 62.404 63.514 -1.111 RESID 157 (P): CB 31.574 31.574 31.887 -0.313 RESID 158 (M): N 124.337 124.337 124.243 0.094 RESID 158 (M): HA 4.137 4.137 4.513 -0.376 RESID 158 (M): C 177.137 177.137 178.514 -1.377 RESID 158 (M): CA 55.442 55.442 54.099 1.343 RESID 158 (M): CB 31.358 31.358 33.115 -1.757 RESID 159 (E): N 127.758 127.758 120.522 7.236 RESID 159 (E): HA 3.770 3.770 4.138 -0.368 RESID 159 (E): C 178.075 178.075 176.998 1.077 RESID 159 (E): CA 59.796 59.796 58.777 1.019 RESID 159 (E): CB 28.778 28.778 29.509 -0.731 RESID 160 (E): N 114.635 114.635 116.915 -2.280 RESID 160 (E): HA 4.011 4.011 4.553 -0.542 RESID 160 (E): C 176.361 176.361 176.258 0.103 RESID 160 (E): CA 57.112 57.112 55.292 1.820 RESID 160 (E): CB 28.931 28.931 28.628 0.303 RESID 161 (N): N 112.561 112.561 118.783 -6.222 RESID 161 (N): HA 4.666 4.666 4.487 0.179 RESID 161 (N): CA 50.668 50.668 58.076 -7.408 RESID 161 (N): CB 37.895 37.895 35.683 2.212 RESID 162 (P): HA 3.656 3.656 4.333 -0.677 RESID 162 (P): C 175.517 175.517 175.680 -0.163 RESID 162 (P): CA 63.654 63.654 64.321 -0.667 RESID 162 (P): CB 31.431 31.431 31.732 -0.301 RESID 163 (A): N 119.302 119.302 119.062 0.240 RESID 163 (A): HA 4.138 4.138 4.239 -0.101 RESID 163 (A): C 175.884 175.884 175.463 0.421 RESID 163 (A): CA 52.124 52.124 52.538 -0.414 RESID 163 (A): CB 18.183 18.183 20.649 -2.466 RESID 164 (Y): N 117.746 117.746 115.342 2.404 RESID 164 (Y): HA 4.903 4.903 4.690 0.213 RESID 164 (Y): C 175.333 175.333 173.956 1.377 RESID 164 (Y): CA 53.047 53.047 57.242 -4.195 RESID 164 (Y): CB 40.030 40.030 42.437 -2.407 RESID 165 (S): N 113.196 113.196 117.086 -3.890 RESID 165 (S): HA 5.198 5.198 4.871 0.327 RESID 165 (S): C 173.920 173.920 172.817 1.103 RESID 165 (S): CA 58.270 58.270 57.441 0.829 RESID 165 (S): CB 66.644 66.644 66.326 0.318 RESID 166 (K): N 124.211 124.211 126.196 -1.985 RESID 166 (K): HA 4.467 4.467 4.581 -0.114 RESID 166 (K): C 174.470 174.470 175.182 -0.712 RESID 166 (K): CA 55.851 55.851 54.885 0.966 RESID 166 (K): CB 32.848 32.848 32.958 -0.110 RESID 167 (L): N 129.203 129.203 131.112 -1.909 RESID 167 (L): HA 5.217 5.217 4.723 0.494 RESID 167 (L): C 174.058 174.058 174.005 0.053 RESID 167 (L): CA 52.767 52.767 54.013 -1.246 RESID 167 (L): CB 43.964 43.964 42.635 1.329 RESID 168 (V): N 125.520 125.520 127.723 -2.203 RESID 168 (V): HA 4.808 4.808 5.201 -0.393 RESID 168 (V): C 173.878 173.878 173.103 0.775 RESID 168 (V): CA 60.375 60.375 59.797 0.578 RESID 168 (V): CB 33.519 33.519 35.259 -1.740 RESID 169 (M): N 127.688 127.688 127.967 -0.279 RESID 169 (M): HA 5.230 5.230 4.838 0.392 RESID 169 (M): C 173.811 173.811 173.443 0.368 RESID 169 (M): CA 52.459 52.459 54.304 -1.845 RESID 169 (M): CB 36.031 36.031 36.746 -0.715 RESID 170 (F): N 122.586 122.586 120.977 1.609 RESID 170 (F): HA 5.822 5.822 5.696 0.126 RESID 170 (F): C 175.993 175.993 172.365 3.628 RESID 170 (F): CA 56.405 56.405 55.857 0.548 RESID 170 (F): CB 41.772 41.772 42.692 -0.920 RESID 171 (V): N 123.507 123.507 119.806 3.701 RESID 171 (V): HA 4.147 4.147 4.483 -0.336 RESID 171 (V): C 173.402 173.402 174.004 -0.602 RESID 171 (V): CA 61.800 61.800 60.539 1.261 RESID 171 (V): CB 35.886 35.886 35.785 0.101 RESID 172 (Q): N 134.714 134.714 127.918 6.796 RESID 172 (Q): HA 3.104 3.104 4.797 -1.693 RESID 172 (Q): C 173.141 173.141 174.904 -1.763 RESID 172 (Q): CA 54.422 54.422 54.284 0.138 RESID 172 (Q): CB 30.103 30.103 29.229 0.874 RESID 173 (T): N 120.184 120.184 115.859 4.325 RESID 173 (T): HA 3.609 3.609 4.419 -0.810 RESID 173 (T): C 171.989 171.989 174.317 -2.328 RESID 173 (T): CA 62.952 62.952 63.911 -0.959 RESID 173 (T): CB 71.553 71.553 69.726 1.827 RESID 174 (E): N 128.268 128.268 126.310 1.958 RESID 174 (E): HA 4.514 4.514 4.146 0.368 RESID 174 (E): C 175.466 175.466 176.667 -1.201 RESID 174 (E): CA 54.671 54.671 56.277 -1.606 RESID 174 (E): CB 30.415 30.415 30.717 -0.302 RESID 175 (M): N 124.587 124.587 118.354 6.233 RESID 175 (M): HA 5.188 5.188 4.022 1.166 RESID 175 (M): C 176.764 176.764 175.343 1.421 RESID 175 (M): CA 56.076 56.076 55.658 0.418 RESID 175 (M): CB 31.805 31.805 30.573 1.232 RESID 176 (R): N 110.921 110.921 120.865 -9.944 RESID 176 (R): HA 3.997 3.997 4.178 -0.181 RESID 176 (R): C 176.168 176.168 176.707 -0.539 RESID 176 (R): CA 57.217 57.217 57.578 -0.361 RESID 176 (R): CB 27.100 27.100 31.026 -3.926 RESID 177 (G): N 108.697 108.697 107.514 1.183 RESID 177 (G): CA 45.863 45.863 44.513 1.350 RESID 178 (K): HA 4.269 4.269 4.557 -0.288 RESID 178 (K): C 175.891 175.891 175.447 0.444 RESID 178 (K): CA 55.359 55.359 55.432 -0.073 RESID 178 (K): CB 31.405 31.405 31.390 0.015 RESID 179 (L): N 122.466 122.466 121.105 1.361 RESID 179 (L): HA 3.824 3.824 4.546 -0.722 RESID 179 (L): C 176.402 176.402 176.407 -0.005 RESID 179 (L): CA 54.452 54.452 54.112 0.340 RESID 179 (L): CB 42.189 42.189 44.556 -2.367 RESID 180 (S): N 121.212 121.212 116.642 4.570 RESID 180 (S): HA 4.867 4.867 4.831 0.036 RESID 180 (S): CA 55.597 55.597 56.154 -0.557 RESID 180 (S): CB 63.301 63.301 64.081 -0.780 RESID 182 (S): HA 4.118 4.118 4.671 -0.553 RESID 182 (S): C 176.696 176.696 175.119 1.577 RESID 182 (S): CA 60.481 60.481 60.602 -0.121 RESID 182 (S): CB 62.955 62.955 62.827 0.128 RESID 183 (I): N 122.305 122.305 120.901 1.404 RESID 183 (I): HA 3.900 3.900 4.102 -0.202 RESID 183 (I): C 179.089 179.089 177.623 1.466 RESID 183 (I): CA 63.013 63.013 61.723 1.290 RESID 183 (I): CB 36.898 36.898 37.680 -0.782 RESID 184 (I): N 122.697 122.697 120.747 1.950 RESID 184 (I): HA 3.627 3.627 3.722 -0.095 RESID 184 (I): C 177.709 177.709 177.485 0.224 RESID 184 (I): CA 64.723 64.723 66.079 -1.356 RESID 184 (I): CB 37.561 37.561 37.784 -0.223 RESID 185 (E): N 118.506 118.506 116.253 2.253 RESID 185 (E): HA 3.890 3.890 4.161 -0.271 RESID 185 (E): C 178.186 178.186 177.023 1.163 RESID 185 (E): CA 58.762 58.762 58.581 0.181 RESID 185 (E): CB 29.171 29.171 29.305 -0.134 RESID 186 (K): N 114.808 114.808 118.286 -3.478 RESID 186 (K): HA 4.187 4.187 4.390 -0.203 RESID 186 (K): C 178.163 178.163 178.092 0.071 RESID 186 (K): CA 57.803 57.803 57.804 -0.001 RESID 186 (K): CB 32.701 32.701 32.956 -0.255 RESID 187 (T): N 111.954 111.954 115.659 -3.705 RESID 187 (T): HA 4.270 4.270 4.107 0.163 RESID 187 (T): C 175.235 175.235 176.275 -1.040 RESID 187 (T): CA 63.578 63.578 65.792 -2.214 RESID 187 (T): CB 70.026 70.026 68.859 1.167 RESID 188 (M): N 120.527 120.527 119.305 1.222 RESID 188 (M): HA 4.202 4.202 4.430 -0.228 RESID 188 (M): CA 58.468 58.468 57.920 0.548 RESID 188 (M): CB 28.241 28.241 28.750 -0.510 RESID 189 (P): HA 4.652 4.652 4.070 0.582 RESID 189 (P): C 177.602 177.602 178.960 -1.358 RESID 189 (P): CA 66.804 66.804 65.728 1.076 RESID 189 (P): CB 30.449 30.449 30.520 -0.071 RESID 190 (S): N 110.900 110.900 112.902 -2.002 RESID 190 (S): HA 3.977 3.977 4.275 -0.298 RESID 190 (S): C 175.984 175.984 176.166 -0.182 RESID 190 (S): CA 61.750 61.750 59.892 1.858 RESID 190 (S): CB 62.325 62.325 63.311 -0.986 RESID 191 (N): N 121.031 121.031 121.222 -0.191 RESID 191 (N): HA 4.272 4.272 4.626 -0.354 RESID 191 (N): C 178.275 178.275 177.700 0.575 RESID 191 (N): CA 55.483 55.483 56.335 -0.852 RESID 191 (N): CB 36.791 36.791 38.628 -1.837 RESID 192 (L): N 121.382 121.382 118.442 2.940 RESID 192 (L): HA 4.143 4.143 4.166 -0.023 RESID 192 (L): C 178.225 178.225 179.350 -1.125 RESID 192 (L): CA 57.525 57.525 58.692 -1.167 RESID 192 (L): CB 39.718 39.718 42.028 -2.310 RESID 193 (V): N 118.953 118.953 115.904 3.049 RESID 193 (V): HA 3.461 3.461 3.699 -0.238 RESID 193 (V): C 177.582 177.582 177.874 -0.292 RESID 193 (V): CA 66.785 66.785 65.874 0.912 RESID 193 (V): CB 31.452 31.452 31.457 -0.005 RESID 194 (N): N 115.355 115.355 119.003 -3.648 RESID 194 (N): HA 4.319 4.319 4.557 -0.238 RESID 194 (N): C 176.538 176.538 177.574 -1.036 RESID 194 (N): CA 55.552 55.552 56.727 -1.175 RESID 194 (N): CB 37.290 37.290 38.907 -1.617 RESID 195 (F): N 120.561 120.561 121.796 -1.235 RESID 195 (F): HA 4.430 4.430 4.963 -0.533 RESID 195 (F): C 176.703 176.703 178.721 -2.018 RESID 195 (F): CA 61.565 61.565 62.164 -0.599 RESID 195 (F): CB 37.876 37.876 39.501 -1.625 RESID 196 (I): N 118.417 118.417 119.370 -0.953 RESID 196 (I): HA 3.456 3.456 3.961 -0.505 RESID 196 (I): C 178.123 178.123 177.469 0.654 RESID 196 (I): CA 62.749 62.749 64.988 -2.239 RESID 196 (I): CB 34.434 34.434 37.955 -3.521 RESID 197 (L): N 118.857 118.857 121.531 -2.674 RESID 197 (L): HA 3.774 3.774 3.917 -0.143 RESID 197 (L): C 179.890 179.890 178.653 1.237 RESID 197 (L): CA 57.945 57.945 58.416 -0.471 RESID 197 (L): CB 39.785 39.785 41.456 -1.671 RESID 198 (N): N 119.506 119.506 117.685 1.821 RESID 198 (N): HA 4.525 4.525 4.727 -0.202 RESID 198 (N): C 177.919 177.919 177.456 0.463 RESID 198 (N): CA 55.340 55.340 56.626 -1.286 RESID 198 (N): CB 37.134 37.134 38.262 -1.128 RESID 199 (A): N 126.144 126.144 124.502 1.642 RESID 199 (A): HA 2.786 2.786 3.548 -0.762 RESID 199 (A): C 178.158 178.158 179.083 -0.925 RESID 199 (A): CA 54.439 54.439 54.282 0.157 RESID 199 (A): CB 15.862 15.862 19.034 -3.172 RESID 200 (K): N 116.813 116.813 118.784 -1.971 RESID 200 (K): HA 3.363 3.363 3.869 -0.506 RESID 200 (K): C 178.280 178.280 178.931 -0.651 RESID 200 (K): CA 59.678 59.678 58.903 0.775 RESID 200 (K): CB 31.679 31.679 31.911 -0.232 RESID 201 (D): N 117.272 117.272 117.643 -0.371 RESID 201 (D): HA 4.304 4.304 4.590 -0.286 RESID 201 (D): C 179.052 179.052 178.228 0.824 RESID 201 (D): CA 56.524 56.524 56.325 0.199 RESID 201 (D): CB 40.353 40.353 41.370 -1.017 RESID 202 (G): N 109.550 109.550 108.841 0.709 RESID 202 (G): C 176.028 176.028 175.608 0.420 RESID 202 (G): CA 46.636 46.636 46.008 0.628 RESID 203 (I): N 121.798 121.798 119.947 1.851 RESID 203 (I): HA 2.838 2.838 3.627 -0.789 RESID 203 (I): C 176.415 176.415 176.403 0.012 RESID 203 (I): CA 62.922 62.922 62.233 0.689 RESID 203 (I): CB 36.512 36.512 37.895 -1.383 RESID 204 (K): N 121.333 121.333 118.501 2.832 RESID 204 (K): HA 3.814 3.814 3.981 -0.167 RESID 204 (K): C 177.319 177.319 178.375 -1.056 RESID 204 (K): CA 57.584 57.584 58.728 -1.144 RESID 204 (K): CB 31.693 31.693 32.427 -0.734 RESID 205 (A): N 119.976 119.976 121.411 -1.435 RESID 205 (A): HA 4.141 4.141 3.939 0.202 RESID 205 (A): C 177.475 177.475 177.983 -0.508 RESID 205 (A): CA 52.217 52.217 54.417 -2.200 RESID 205 (A): CB 18.558 18.558 18.496 0.062 RESID 206 (H): N 118.355 118.355 113.693 4.662 RESID 206 (H): HA 4.370 4.370 4.701 -0.331 RESID 206 (H): C 174.923 174.923 175.109 -0.186 RESID 206 (H): CA 56.585 56.585 56.379 0.206 RESID 206 (H): CB 30.425 30.425 30.572 -0.147 RESID 207 (R): N 123.431 123.431 120.168 3.263 RESID 207 (R): HA 4.171 4.171 4.474 -0.303 RESID 207 (R): C 175.670 175.670 176.575 -0.905 RESID 207 (R): CA 55.322 55.322 56.884 -1.562 RESID 207 (R): CB 30.351 30.351 32.029 -1.678 RESID 208 (T): N 117.776 117.776 119.857 -2.081 RESID 208 (T): HA 4.409 4.409 4.582 -0.173 RESID 208 (T): CA 59.768 59.768 60.580 -0.812 RESID 208 (T): CB 69.162 69.162 68.899 0.263 RESID 209 (P): C 176.817 176.817 176.756 0.061 RESID 209 (P): CA 63.045 63.045 63.638 -0.593 RESID 209 (P): CB 31.640 31.640 31.786 -0.146 RESID 210 (S): N 116.105 116.105 115.503 0.602 RESID 210 (S): HA 4.267 4.267 4.508 -0.241 RESID 210 (S): C 174.635 174.635 174.599 0.036 RESID 210 (S): CA 58.149 58.149 58.372 -0.223 RESID 210 (S): CB 63.472 63.472 62.056 1.416 RESID 211 (R): N 122.951 122.951 120.109 2.842 RESID 211 (R): HA 4.482 4.482 4.742 -0.260 RESID 211 (R): C 176.038 176.038 177.609 -1.571 RESID 211 (R): CA 55.650 55.650 55.312 0.338 RESID 211 (R): CB 30.351 30.351 30.191 0.160 RESID 212 (R): N 121.966 121.966 123.667 -1.701 RESID 212 (R): HA 4.139 4.139 4.149 -0.010 RESID 212 (R): C 176.569 176.569 177.128 -0.559 RESID 212 (R): CA 56.022 56.022 58.139 -2.117 RESID 212 (R): CB 30.309 30.309 29.644 0.665 RESID 213 (G): N 109.756 109.756 104.208 5.548 RESID 213 (G): C 173.529 173.529 172.901 0.628 RESID 213 (G): CA 44.745 44.745 44.414 0.331 RESID 214 (F): N 119.740 119.740 123.515 -3.775 RESID 214 (F): HA 4.433 4.433 4.602 -0.169 RESID 214 (F): CA 57.261 57.261 56.414 0.847 RESID 214 (F): CB 39.163 39.163 38.689 0.474 RESID 216 (H): C 173.710 173.710 174.445 -0.735 RESID 216 (H): CA 55.699 55.699 56.103 -0.404 RESID 216 (H): CB 30.267 30.267 29.540 0.727 RESID 217 (N): N 125.295 125.295 116.198 9.097 RESID 217 (N): HA 4.392 4.392 4.325 0.067 RESID 217 (N): C 176.190 176.190 175.089 1.101 RESID 217 (N): CA 54.567 54.567 53.983 0.584 RESID 217 (N): CB 40.400 40.400 37.625 2.775 RESID 218 (S): N 115.420 115.420 112.556 2.864 RESID 218 (S): HA 4.155 4.155 4.401 -0.246 RESID 218 (S): CA 58.189 58.189 59.686 -1.497 RESID 218 (S): CB 63.538 63.538 64.041 -0.503 N HA C CA CB H RESID 3 (F): 1.748 0.019 0.123 -0.668 -0.232 ----- RESID 4 (K): -0.344 -0.157 2.092 2.070 -1.109 ----- RESID 5 (A): -0.016 -0.138 1.699 -0.318 -1.995 ----- RESID 6 (I): 3.527 -0.395 1.484 0.592 0.536 ----- RESID 7 (A): 2.246 -0.427 -0.369 -0.171 -2.863 ----- RESID 8 (Q): -1.233 -0.174 0.373 -0.523 -0.733 ----- RESID 9 (Q): 2.255 -0.355 0.528 0.725 -0.670 ----- RESID 10 (T): 0.438 -0.867 -0.544 1.058 -1.430 ----- RESID 11 (A): -0.330 -0.237 1.016 -0.066 -0.683 ----- RESID 12 (Q): 0.193 -0.280 0.767 0.017 -0.555 ----- RESID 13 (E): 0.693 -0.560 -1.110 -0.089 -1.580 ----- RESID 14 (V): -0.915 -1.416 -1.369 0.094 -1.101 ----- RESID 15 (L): 0.936 -0.671 1.244 1.357 -0.997 ----- RESID 16 (G): -1.072 ----- 1.670 -0.370 ----- ----- RESID 17 (Y): 4.637 0.059 2.690 -3.388 -4.340 ----- RESID 18 (N): 1.711 -0.240 0.070 2.331 2.058 ----- RESID 19 (R): -2.571 -0.199 -0.170 -0.763 -0.963 ----- RESID 20 (D): 2.506 -0.144 2.852 -0.254 -2.982 ----- RESID 21 (T): 5.470 0.538 1.812 0.274 -1.503 ----- RESID 22 (S): -1.717 0.743 0.006 0.450 0.584 ----- RESID 23 (G): 2.328 ----- 0.440 0.099 ----- ----- RESID 24 (W): 3.033 -1.000 1.355 2.411 -1.101 ----- RESID 25 (K): 4.994 -0.078 0.595 -1.799 -1.594 ----- RESID 26 (V): 1.404 -0.191 1.049 0.811 0.200 ----- RESID 27 (V): -1.352 0.273 1.075 -0.045 -0.622 ----- RESID 28 (K): -0.657 -0.269 -0.793 1.279 1.106 ----- RESID 29 (T): 3.151 0.355 0.197 -0.166 -0.742 ----- RESID 30 (S): -1.183 0.224 -1.770 -2.919 0.538 ----- RESID 31 (K): 7.412 -0.016 ----- 0.230 -3.816 ----- RESID 32 (K): ----- -0.615 2.013 0.458 -4.655 ----- RESID 33 (I): 12.074 -0.154 1.630 0.805 -3.138 ----- RESID 34 (T): 2.983 0.197 0.129 -0.236 0.588 ----- RESID 35 (V): -1.720 0.111 0.021 -0.278 0.397 ----- RESID 36 (S): -1.180 0.963 -0.808 -0.177 2.195 ----- RESID 37 (S): -5.638 0.680 -0.497 0.014 3.399 ----- RESID 38 (K): -8.853 -0.478 -1.133 -0.279 -0.208 ----- RESID 39 (A): 2.374 -0.296 2.610 1.023 -3.700 ----- RESID 40 (S): -1.704 -0.492 0.294 0.396 -1.766 ----- RESID 41 (R): 2.421 0.113 1.027 -1.402 -0.169 ----- RESID 42 (K): 1.360 0.074 -0.730 -2.916 2.430 ----- RESID 43 (F): -1.496 -0.261 -3.079 -4.120 -1.414 ----- RESID 44 (H): 1.837 0.061 -2.033 -2.265 -5.128 ----- RESID 45 (G): 6.440 ----- -1.328 -1.240 ----- ----- RESID 46 (N): -0.423 0.036 -1.067 0.991 -0.097 ----- RESID 47 (L): 1.073 0.036 -0.430 -0.992 -1.258 ----- RESID 48 (Y): 1.273 -0.073 0.132 0.754 0.351 ----- RESID 49 (R): -2.193 -0.380 0.864 -0.628 -0.245 ----- RESID 50 (V): 4.186 0.324 -0.659 -0.432 -2.596 ----- RESID 51 (E): -2.411 0.353 0.285 -1.589 1.630 ----- RESID 52 (G): -2.376 ----- -2.154 0.345 ----- ----- RESID 53 (I): -2.696 0.085 0.858 -2.411 -0.560 ----- RESID 54 (I): -1.416 0.080 ----- -3.183 0.620 ----- RESID 55 (P): ----- ----- -2.237 -1.085 -3.253 ----- RESID 56 (E): 2.409 -0.032 -0.190 -0.476 0.013 ----- RESID 57 (S): 5.387 -0.972 ----- 2.022 -1.258 ----- RESID 58 (P): ----- ----- 2.457 0.358 -1.333 ----- RESID 59 (A): 0.395 0.341 -0.158 0.035 -0.360 ----- RESID 60 (K): 0.163 -0.291 0.284 -0.257 -0.450 ----- RESID 61 (L): -0.131 -0.119 -1.293 -1.690 -0.773 ----- RESID 62 (S): 0.545 -0.268 -0.644 0.823 0.817 ----- RESID 63 (D): -0.652 -0.054 -1.323 1.163 0.214 ----- RESID 64 (F): -0.800 0.634 -0.333 0.334 1.248 ----- RESID 65 (L): -0.586 0.187 -0.339 0.949 0.742 ----- RESID 66 (Y): 0.034 0.475 -0.436 -1.201 2.791 ----- RESID 67 (Q): 3.711 -0.211 2.267 -0.928 -1.423 ----- RESID 68 (T): -1.452 -0.104 3.973 0.752 0.534 ----- RESID 69 (G): 2.267 ----- 0.835 2.248 ----- ----- RESID 70 (D): -0.230 0.253 0.239 -1.942 0.534 ----- RESID 71 (R): 2.129 1.124 -0.326 -1.681 -0.062 ----- RESID 72 (I): -0.226 -0.243 0.640 0.057 0.124 ----- RESID 73 (T): -1.403 -0.047 -1.011 -1.043 -1.256 ----- RESID 74 (W): -3.075 -0.301 -0.536 -2.032 0.493 ----- RESID 75 (D): 2.101 0.263 -0.350 -3.123 -4.066 ----- RESID 76 (K): -1.788 -0.358 1.129 -1.238 -2.968 ----- RESID 77 (S): -0.517 -0.475 0.538 1.296 -0.546 ----- RESID 78 (L): -2.397 -0.044 -0.498 -0.563 -0.255 ----- RESID 79 (Q): 0.615 -0.115 0.373 0.212 -0.329 ----- RESID 80 (V): -1.142 -0.402 -0.668 0.287 2.018 ----- RESID 81 (Y): 5.507 -0.421 -2.452 3.509 -1.156 ----- RESID 82 (N): 0.641 0.270 -0.054 -2.371 -0.553 ----- RESID 83 (M): 0.282 0.306 -1.514 0.864 -0.238 ----- RESID 84 (V): -2.889 0.262 -0.920 -1.794 -0.358 ----- RESID 85 (H): 0.405 -0.214 -0.952 1.324 0.830 ----- RESID 86 (R): 5.204 -0.077 -1.706 0.278 -1.278 ----- RESID 87 (I): 3.354 0.017 -0.647 0.141 0.863 ----- RESID 88 (D): -0.662 -0.142 ----- -0.894 -0.887 ----- RESID 89 (S): ----- -0.400 1.159 2.853 -1.589 ----- RESID 90 (D): 1.582 -0.108 0.539 0.543 -0.501 ----- RESID 91 (T): -0.963 0.582 1.627 -0.295 -1.911 ----- RESID 92 (F): -0.480 0.058 -3.283 -0.186 -2.880 ----- RESID 93 (I): 0.451 -0.093 0.166 -1.936 -4.156 ----- RESID 94 (C): 2.877 0.311 -1.516 -1.575 1.556 ----- RESID 95 (H): -1.590 0.325 -0.849 -2.783 4.886 ----- RESID 96 (T): -0.136 0.177 0.173 -1.600 1.468 ----- RESID 97 (I): -6.343 0.406 1.039 -0.066 3.573 ----- RESID 98 (T): -4.991 -0.093 0.982 0.903 -0.210 ----- RESID 99 (Q): -11.081 -0.244 0.972 0.104 -0.457 ----- RESID 100 (S): -4.107 -0.332 0.946 0.425 0.890 ----- RESID 101 (F): -3.863 0.047 -0.271 -1.012 -0.550 ----- RESID 102 (A): -6.579 -0.400 1.070 1.657 0.244 ----- RESID 103 (V): -0.804 -0.099 0.344 -0.990 -1.163 ----- RESID 104 (G): 6.424 ----- -1.235 -0.323 ----- ----- RESID 105 (S): -1.406 -0.255 -0.307 -0.850 -0.745 ----- RESID 106 (I): 2.857 -0.002 0.530 0.755 -2.319 ----- RESID 107 (S): 2.518 -0.096 ----- 2.493 -0.778 ----- RESID 108 (P): ----- 0.349 -5.568 0.678 -0.353 ----- RESID 109 (R): 1.956 -0.682 1.539 -1.877 1.011 ----- RESID 110 (D): -3.080 0.462 -1.186 -2.284 0.232 ----- RESID 111 (F): -6.333 -0.061 1.950 -0.303 0.356 ----- RESID 112 (I): -2.148 0.339 -0.011 -1.456 -1.647 ----- RESID 113 (D): -2.303 0.807 -1.759 -0.170 3.994 ----- RESID 114 (L): -3.009 -0.248 -0.752 -1.616 1.183 ----- RESID 115 (V): 3.955 -0.379 -0.034 1.963 -2.421 ----- RESID 116 (Y): -3.413 0.877 -0.365 -1.090 4.056 ----- RESID 117 (I): -4.585 0.239 ----- -3.682 2.482 ----- RESID 118 (K): ----- -0.829 -1.174 -0.132 -1.137 ----- RESID 119 (R): 0.424 -0.551 -0.156 0.339 -0.817 ----- RESID 120 (Y): -2.819 0.181 0.251 -0.490 2.431 ----- RESID 121 (E): -7.725 0.175 -0.362 -0.709 0.865 ----- RESID 122 (G): -2.796 ----- 1.260 0.060 ----- ----- RESID 123 (N): -4.675 -0.506 -1.724 -0.044 -3.958 ----- RESID 124 (M): -3.812 0.178 0.008 -1.982 -2.542 ----- RESID 125 (N): 0.590 0.265 -0.763 -1.290 3.574 ----- RESID 126 (I): -2.957 0.583 2.156 0.805 -0.618 ----- RESID 127 (I): 6.954 0.074 0.021 0.651 1.216 ----- RESID 128 (S): -2.178 0.938 -0.989 -2.631 2.447 ----- RESID 129 (S): -2.493 0.430 -0.332 -1.412 0.613 ----- RESID 130 (K): -6.135 -0.705 -0.660 0.125 -0.715 ----- RESID 131 (S): 1.631 -0.729 -2.573 1.165 0.689 ----- RESID 132 (V): -10.901 0.217 -1.051 -1.375 1.784 ----- RESID 133 (D): -0.789 0.892 0.260 1.302 2.994 ----- RESID 134 (F): 6.460 0.196 ----- -1.061 4.377 ----- RESID 135 (P): ----- 0.175 -0.434 -1.273 0.075 ----- RESID 136 (E): -0.539 -0.178 -1.840 0.627 0.053 ----- RESID 137 (Y): -1.530 0.133 ----- -4.884 3.205 ----- RESID 139 (P): ----- -0.312 -0.155 1.767 -2.519 ----- RESID 140 (S): 7.290 -0.018 -0.567 -1.695 0.947 ----- RESID 141 (S): -2.631 -0.494 -0.309 -1.488 -0.406 ----- RESID 142 (N): -0.780 -0.289 -0.830 0.176 -0.228 ----- RESID 143 (Y): -2.393 -0.013 0.413 -2.480 2.110 ----- RESID 144 (I): -0.691 -0.578 -0.476 1.451 -1.739 ----- RESID 145 (R): -1.115 0.635 -0.543 -2.886 -2.524 ----- RESID 146 (G): 3.499 ----- -2.435 -1.642 ----- ----- RESID 147 (Y): -8.470 -0.337 -1.529 1.795 4.318 ----- RESID 148 (N): 0.348 0.252 1.036 1.157 -1.917 ----- RESID 149 (H): 0.100 -0.068 ----- 0.960 -1.883 ----- RESID 150 (P): ----- -0.348 -1.694 1.289 -0.256 ----- RESID 151 (C): 0.570 0.638 -0.813 0.418 -0.662 ----- RESID 152 (G): -2.878 ----- -0.023 0.298 ----- ----- RESID 153 (F): -3.534 0.529 0.846 -2.284 0.575 ----- RESID 154 (V): 1.663 -0.026 2.160 2.761 -2.733 ----- RESID 155 (C): 1.436 -0.251 -0.619 -0.588 -0.823 ----- RESID 156 (S): -5.470 -0.032 ----- 0.626 -1.207 ----- RESID 157 (P): ----- 0.559 0.891 -1.111 -0.313 ----- RESID 158 (M): 0.094 -0.376 -1.377 1.343 -1.757 ----- RESID 159 (E): 7.236 -0.368 1.077 1.019 -0.731 ----- RESID 160 (E): -2.280 -0.542 0.103 1.820 0.303 ----- RESID 161 (N): -6.222 0.179 ----- -7.408 2.212 ----- RESID 162 (P): ----- -0.677 -0.163 -0.667 -0.301 ----- RESID 163 (A): 0.240 -0.101 0.421 -0.414 -2.466 ----- RESID 164 (Y): 2.404 0.213 1.377 -4.195 -2.407 ----- RESID 165 (S): -3.890 0.327 1.103 0.829 0.318 ----- RESID 166 (K): -1.985 -0.114 -0.712 0.966 -0.110 ----- RESID 167 (L): -1.909 0.494 0.053 -1.246 1.329 ----- RESID 168 (V): -2.203 -0.393 0.775 0.578 -1.740 ----- RESID 169 (M): -0.279 0.392 0.368 -1.845 -0.715 ----- RESID 170 (F): 1.609 0.126 3.628 0.548 -0.920 ----- RESID 171 (V): 3.701 -0.336 -0.602 1.261 0.101 ----- RESID 172 (Q): 6.796 -1.693 -1.763 0.138 0.874 ----- RESID 173 (T): 4.325 -0.810 -2.328 -0.959 1.827 ----- RESID 174 (E): 1.958 0.368 -1.201 -1.606 -0.302 ----- RESID 175 (M): 6.233 1.166 1.421 0.418 1.232 ----- RESID 176 (R): -9.944 -0.181 -0.539 -0.361 -3.926 ----- RESID 177 (G): 1.183 ----- ----- 1.350 ----- ----- RESID 178 (K): ----- -0.288 0.444 -0.073 0.015 ----- RESID 179 (L): 1.361 -0.722 -0.005 0.340 -2.367 ----- RESID 180 (S): 4.570 0.036 ----- -0.557 -0.780 ----- RESID 182 (S): ----- -0.553 1.577 -0.121 0.128 ----- RESID 183 (I): 1.404 -0.202 1.466 1.290 -0.782 ----- RESID 184 (I): 1.950 -0.095 0.224 -1.356 -0.223 ----- RESID 185 (E): 2.253 -0.271 1.163 0.181 -0.134 ----- RESID 186 (K): -3.478 -0.203 0.071 -0.001 -0.255 ----- RESID 187 (T): -3.705 0.163 -1.040 -2.214 1.167 ----- RESID 188 (M): 1.222 -0.228 ----- 0.548 -0.510 ----- RESID 189 (P): ----- 0.582 -1.358 1.076 -0.071 ----- RESID 190 (S): -2.002 -0.298 -0.182 1.858 -0.986 ----- RESID 191 (N): -0.191 -0.354 0.575 -0.852 -1.837 ----- RESID 192 (L): 2.940 -0.023 -1.125 -1.167 -2.310 ----- RESID 193 (V): 3.049 -0.238 -0.292 0.912 -0.005 ----- RESID 194 (N): -3.648 -0.238 -1.036 -1.175 -1.617 ----- RESID 195 (F): -1.235 -0.533 -2.018 -0.599 -1.625 ----- RESID 196 (I): -0.953 -0.505 0.654 -2.239 -3.521 ----- RESID 197 (L): -2.674 -0.143 1.237 -0.471 -1.671 ----- RESID 198 (N): 1.821 -0.202 0.463 -1.286 -1.128 ----- RESID 199 (A): 1.642 -0.762 -0.925 0.157 -3.172 ----- RESID 200 (K): -1.971 -0.506 -0.651 0.775 -0.232 ----- RESID 201 (D): -0.371 -0.286 0.824 0.199 -1.017 ----- RESID 202 (G): 0.709 ----- 0.420 0.628 ----- ----- RESID 203 (I): 1.851 -0.789 0.012 0.689 -1.383 ----- RESID 204 (K): 2.832 -0.167 -1.056 -1.144 -0.734 ----- RESID 205 (A): -1.435 0.202 -0.508 -2.200 0.062 ----- RESID 206 (H): 4.662 -0.331 -0.186 0.206 -0.147 ----- RESID 207 (R): 3.263 -0.303 -0.905 -1.562 -1.678 ----- RESID 208 (T): -2.081 -0.173 ----- -0.812 0.263 ----- RESID 209 (P): ----- ----- 0.061 -0.593 -0.146 ----- RESID 210 (S): 0.602 -0.241 0.036 -0.223 1.416 ----- RESID 211 (R): 2.842 -0.260 -1.571 0.338 0.160 ----- RESID 212 (R): -1.701 -0.010 -0.559 -2.117 0.665 ----- RESID 213 (G): 5.548 ----- 0.628 0.331 ----- ----- RESID 214 (F): -3.775 -0.169 ----- 0.847 0.474 ----- RESID 216 (H): ----- ----- -0.735 -0.404 0.727 ----- RESID 217 (N): 9.097 0.067 1.101 0.584 2.775 ----- RESID 218 (S): 2.864 -0.246 ----- -1.497 -0.503 ----- DATA CS_STAT_INFO N RMS: 3.535 ppm Count: 198 Average Difference: -0.012 +/- 3.544 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 207 Average Difference: 0.072 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 197 Average Difference: 0.064 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 214 Average Difference: 0.330 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 1.802 ppm Count: 202 Average Difference: 0.350 +/- 1.772 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 117.779 4.554 RESID 2 (D): HA 4.146 4.146 4.479 -0.333 RESID 2 (D): C 176.296 176.296 177.209 -0.913 RESID 2 (D): CA 52.151 52.151 55.197 -3.046 RESID 2 (D): CB 39.756 39.756 40.047 -0.291 RESID 3 (F): N 120.769 120.769 121.408 -0.639 RESID 3 (F): HA 4.317 4.317 4.469 -0.152 RESID 3 (F): C 177.588 177.588 176.581 1.007 RESID 3 (F): CA 60.179 60.179 60.907 -0.728 RESID 3 (F): CB 38.549 38.549 38.826 -0.277 RESID 4 (K): N 118.096 118.096 119.800 -1.704 RESID 4 (K): HA 3.788 3.788 4.063 -0.275 RESID 4 (K): C 178.538 178.538 176.708 1.830 RESID 4 (K): CA 59.115 59.115 57.937 1.179 RESID 4 (K): CB 30.555 30.555 31.379 -0.824 RESID 5 (A): N 121.928 121.928 121.473 0.455 RESID 5 (A): HA 4.018 4.018 4.280 -0.262 RESID 5 (A): C 180.822 180.822 179.135 1.687 RESID 5 (A): CA 54.422 54.422 54.470 -0.048 RESID 5 (A): CB 17.757 17.757 19.398 -1.641 RESID 6 (I): N 119.096 119.096 115.784 3.312 RESID 6 (I): HA 3.618 3.618 4.143 -0.525 RESID 6 (I): C 179.333 179.333 177.781 1.552 RESID 6 (I): CA 64.694 64.694 63.358 1.336 RESID 6 (I): CB 37.945 37.945 37.163 0.782 RESID 7 (A): N 125.217 125.217 123.900 1.317 RESID 7 (A): HA 3.703 3.703 4.103 -0.400 RESID 7 (A): C 179.191 179.191 179.429 -0.238 RESID 7 (A): CA 54.860 54.860 55.070 -0.210 RESID 7 (A): CB 15.957 15.957 18.804 -2.847 RESID 8 (Q): N 115.811 115.811 116.742 -0.931 RESID 8 (Q): HA 3.837 3.837 3.415 0.422 RESID 8 (Q): C 178.863 178.863 178.630 0.233 RESID 8 (Q): CA 58.629 58.629 58.779 -0.150 RESID 8 (Q): CB 27.625 27.625 28.293 -0.668 RESID 9 (Q): N 119.722 119.722 118.647 1.075 RESID 9 (Q): HA 3.991 3.991 4.167 -0.176 RESID 9 (Q): C 179.015 179.015 178.190 0.825 RESID 9 (Q): CA 58.499 58.499 58.393 0.106 RESID 9 (Q): CB 27.823 27.823 29.001 -1.178 RESID 10 (T): N 117.989 117.989 117.570 0.419 RESID 10 (T): HA 3.624 3.624 3.869 -0.245 RESID 10 (T): C 175.424 175.424 176.244 -0.820 RESID 10 (T): CA 66.689 66.689 67.142 -0.453 RESID 10 (T): CB 67.309 67.309 68.849 -1.540 RESID 11 (A): N 124.197 124.197 123.354 0.843 RESID 11 (A): HA 3.954 3.954 3.993 -0.039 RESID 11 (A): C 180.261 180.261 179.487 0.774 RESID 11 (A): CA 55.441 55.441 56.006 -0.565 RESID 11 (A): CB 17.787 17.787 18.381 -0.594 RESID 12 (Q): N 116.534 116.534 116.730 -0.196 RESID 12 (Q): HA 3.894 3.894 4.210 -0.316 RESID 12 (Q): C 178.687 178.687 178.231 0.456 RESID 12 (Q): CA 58.094 58.094 58.377 -0.283 RESID 12 (Q): CB 27.890 27.890 28.328 -0.438 RESID 13 (E): N 121.695 121.695 120.156 1.539 RESID 13 (E): HA 3.652 3.652 4.323 -0.671 RESID 13 (E): C 178.191 178.191 179.361 -1.170 RESID 13 (E): CA 58.995 58.995 58.729 0.266 RESID 13 (E): CB 28.219 28.219 29.786 -1.567 RESID 14 (V): N 119.210 119.210 120.906 -1.696 RESID 14 (V): HA 2.817 2.817 4.231 -1.414 RESID 14 (V): C 177.157 177.157 178.791 -1.634 RESID 14 (V): CA 65.978 65.978 65.267 0.710 RESID 14 (V): CB 30.934 30.934 31.558 -0.624 RESID 15 (L): N 121.125 121.125 121.295 -0.170 RESID 15 (L): HA 3.663 3.663 4.249 -0.586 RESID 15 (L): C 179.097 179.097 178.007 1.090 RESID 15 (L): CA 57.935 57.935 57.364 0.571 RESID 15 (L): CB 40.898 40.898 41.768 -0.870 RESID 16 (G): N 104.873 104.873 105.273 -0.400 RESID 16 (G): C 177.490 177.490 175.876 1.614 RESID 16 (G): CA 46.669 46.669 46.906 -0.237 RESID 17 (Y): N 122.752 122.752 118.946 3.806 RESID 17 (Y): HA 4.587 4.587 4.415 0.172 RESID 17 (Y): C 178.789 178.789 176.906 1.883 RESID 17 (Y): CA 56.815 56.815 58.718 -1.903 RESID 17 (Y): CB 34.182 34.182 38.407 -4.225 RESID 18 (N): N 115.698 115.698 116.869 -1.171 RESID 18 (N): HA 4.481 4.481 4.670 -0.189 RESID 18 (N): C 175.851 175.851 175.822 0.029 RESID 18 (N): CA 55.948 55.948 54.629 1.319 RESID 18 (N): CB 39.822 39.822 38.666 1.155 RESID 19 (R): N 114.982 114.982 114.570 0.412 RESID 19 (R): HA 4.146 4.146 4.397 -0.251 RESID 19 (R): C 175.244 175.244 174.904 0.340 RESID 19 (R): CA 55.981 55.981 55.327 0.654 RESID 19 (R): CB 30.491 30.491 30.591 -0.100 RESID 20 (D): N 120.303 120.303 122.051 -1.748 RESID 20 (D): HA 4.684 4.684 4.552 0.132 RESID 20 (D): C 176.870 176.870 174.403 2.467 RESID 20 (D): CA 52.969 52.969 53.358 -0.389 RESID 20 (D): CB 39.905 39.905 40.877 -0.972 RESID 21 (T): N 116.502 116.502 114.992 1.510 RESID 21 (T): HA 4.667 4.667 3.481 1.186 RESID 21 (T): C 175.068 175.068 173.226 1.842 RESID 21 (T): CA 61.135 61.135 60.628 0.507 RESID 21 (T): CB 68.622 68.622 68.682 -0.060 RESID 22 (S): N 119.005 119.005 119.672 -0.667 RESID 22 (S): HA 4.865 4.865 4.254 0.611 RESID 22 (S): C 173.891 173.891 174.542 -0.651 RESID 22 (S): CA 57.432 57.432 59.454 -2.022 RESID 22 (S): CB 65.304 65.304 62.861 2.443 RESID 23 (G): N 109.247 109.247 109.610 -0.363 RESID 23 (G): C 174.150 174.150 175.117 -0.967 RESID 23 (G): CA 45.737 45.737 45.366 0.371 RESID 24 (W): N 120.504 120.504 118.466 2.038 RESID 24 (W): HA 4.270 4.270 4.732 -0.462 RESID 24 (W): C 176.024 176.024 175.199 0.825 RESID 24 (W): CA 56.522 56.522 53.754 2.768 RESID 24 (W): CB 29.949 29.949 29.525 0.424 RESID 25 (K): N 124.399 124.399 118.826 5.573 RESID 25 (K): HA 4.502 4.502 4.532 -0.030 RESID 25 (K): C 176.084 176.084 174.679 1.405 RESID 25 (K): CA 54.223 54.223 55.621 -1.398 RESID 25 (K): CB 33.853 33.853 34.645 -0.792 RESID 26 (V): N 126.821 126.821 125.109 1.712 RESID 26 (V): HA 3.973 3.973 4.258 -0.285 RESID 26 (V): C 176.604 176.604 176.026 0.578 RESID 26 (V): CA 64.412 64.412 63.224 1.188 RESID 26 (V): CB 31.115 31.115 31.160 -0.045 RESID 27 (V): N 124.356 124.356 119.905 4.451 RESID 27 (V): HA 4.462 4.462 4.439 0.023 RESID 27 (V): C 175.963 175.963 175.664 0.299 RESID 27 (V): CA 61.863 61.863 62.089 -0.226 RESID 27 (V): CB 33.011 33.011 33.385 -0.374 RESID 28 (K): N 120.454 120.454 122.066 -1.612 RESID 28 (K): HA 4.407 4.407 4.719 -0.312 RESID 28 (K): C 173.212 173.212 174.118 -0.906 RESID 28 (K): CA 56.598 56.598 55.569 1.029 RESID 28 (K): CB 35.983 35.983 35.580 0.403 RESID 29 (T): N 120.504 120.504 114.230 6.274 RESID 29 (T): HA 5.244 5.244 4.932 0.312 RESID 29 (T): C 174.018 174.018 172.974 1.044 RESID 29 (T): CA 59.868 59.868 60.408 -0.540 RESID 29 (T): CB 70.256 70.256 71.440 -1.184 RESID 30 (S): N 120.172 120.172 117.955 2.217 RESID 30 (S): HA 4.659 4.659 4.800 -0.141 RESID 30 (S): C 173.559 173.559 174.654 -1.095 RESID 30 (S): CA 57.151 57.151 58.037 -0.886 RESID 30 (S): CB 64.401 64.401 64.026 0.375 RESID 31 (K): N 124.389 124.389 119.161 5.228 RESID 31 (K): HA 4.402 4.402 4.555 -0.153 RESID 31 (K): CA 57.077 57.077 56.490 0.587 RESID 31 (K): CB 29.046 29.046 34.020 -4.974 RESID 32 (K): HA 3.746 3.746 4.462 -0.716 RESID 32 (K): C 175.741 175.741 173.796 1.945 RESID 32 (K): CA 57.253 57.253 56.614 0.639 RESID 32 (K): CB 29.089 29.089 33.630 -4.541 RESID 33 (I): N 124.429 124.429 112.848 11.581 RESID 33 (I): HA 4.664 4.664 5.007 -0.343 RESID 33 (I): C 175.558 175.558 173.666 1.892 RESID 33 (I): CA 59.961 59.961 59.597 0.364 RESID 33 (I): CB 38.530 38.530 41.713 -3.183 RESID 34 (T): N 120.542 120.542 118.113 2.429 RESID 34 (T): HA 4.946 4.946 4.758 0.188 RESID 34 (T): C 173.716 173.716 173.428 0.288 RESID 34 (T): CA 61.772 61.772 62.196 -0.424 RESID 34 (T): CB 70.808 70.808 70.658 0.150 RESID 35 (V): N 127.355 127.355 128.564 -1.209 RESID 35 (V): HA 4.914 4.914 4.369 0.545 RESID 35 (V): C 174.900 174.900 174.558 0.342 RESID 35 (V): CA 60.669 60.669 60.781 -0.112 RESID 35 (V): CB 33.014 33.014 31.478 1.536 RESID 36 (S): N 123.669 123.669 124.586 -0.917 RESID 36 (S): HA 5.852 5.852 4.752 1.100 RESID 36 (S): C 172.609 172.609 173.416 -0.807 RESID 36 (S): CA 56.620 56.620 56.915 -0.295 RESID 36 (S): CB 66.104 66.104 64.105 1.999 RESID 37 (S): N 115.683 115.683 121.093 -5.410 RESID 37 (S): HA 5.822 5.822 5.532 0.290 RESID 37 (S): C 173.183 173.183 174.461 -1.278 RESID 37 (S): CA 56.845 56.845 56.103 0.742 RESID 37 (S): CB 67.888 67.888 64.521 3.367 RESID 38 (K): N 117.976 117.976 123.030 -5.054 RESID 38 (K): HA 4.290 4.290 4.712 -0.422 RESID 38 (K): C 173.875 173.875 175.421 -1.546 RESID 38 (K): CA 54.917 54.917 54.774 0.143 RESID 38 (K): CB 34.697 34.697 36.128 -1.431 RESID 39 (A): N 122.788 122.788 129.362 -6.574 RESID 39 (A): HA 4.139 4.139 4.274 -0.135 RESID 39 (A): C 178.207 178.207 177.872 0.335 RESID 39 (A): CA 52.492 52.492 52.174 0.318 RESID 39 (A): CB 17.512 17.512 18.437 -0.925 RESID 40 (S): N 115.317 115.317 121.790 -6.473 RESID 40 (S): HA 3.991 3.991 4.115 -0.124 RESID 40 (S): C 175.788 175.788 175.349 0.439 RESID 40 (S): CA 57.766 57.766 59.043 -1.277 RESID 40 (S): CB 62.928 62.928 63.237 -0.309 RESID 41 (R): N 124.352 124.352 123.634 0.718 RESID 41 (R): HA 4.332 4.332 4.292 0.040 RESID 41 (R): C 176.820 176.820 177.074 -0.254 RESID 41 (R): CA 55.609 55.609 57.388 -1.779 RESID 41 (R): CB 29.732 29.732 30.313 -0.581 RESID 42 (K): N 117.484 117.484 117.951 -0.467 RESID 42 (K): HA 4.138 4.138 4.237 -0.099 RESID 42 (K): C 174.695 174.695 175.548 -0.853 RESID 42 (K): CA 54.752 54.752 56.416 -1.663 RESID 42 (K): CB 32.317 32.317 32.937 -0.620 RESID 43 (F): N 115.567 115.567 112.107 3.460 RESID 43 (F): HA 4.480 4.480 4.603 -0.123 RESID 43 (F): C 172.238 172.238 173.944 -1.706 RESID 43 (F): CA 54.147 54.147 55.749 -1.603 RESID 43 (F): CB 38.506 38.506 39.627 -1.121 RESID 44 (H): N 118.366 118.366 120.672 -2.306 RESID 44 (H): HA 4.657 4.657 4.727 -0.070 RESID 44 (H): C 173.209 173.209 175.087 -1.878 RESID 44 (H): CA 54.180 54.180 56.137 -1.957 RESID 44 (H): CB 27.387 27.387 28.196 -0.809 RESID 45 (G): N 113.131 113.131 108.409 4.722 RESID 45 (G): C 170.998 170.998 172.176 -1.178 RESID 45 (G): CA 44.204 44.204 44.460 -0.256 RESID 46 (N): N 117.871 117.871 117.492 0.379 RESID 46 (N): HA 4.936 4.936 4.978 -0.042 RESID 46 (N): C 172.941 172.941 173.818 -0.877 RESID 46 (N): CA 52.825 52.825 51.867 0.958 RESID 46 (N): CB 40.700 40.700 40.989 -0.289 RESID 47 (L): N 122.499 122.499 123.497 -0.998 RESID 47 (L): HA 4.798 4.798 4.627 0.171 RESID 47 (L): C 174.649 174.649 174.909 -0.260 RESID 47 (L): CA 53.634 53.634 54.276 -0.643 RESID 47 (L): CB 42.959 42.959 44.227 -1.268 RESID 48 (Y): N 123.099 123.099 123.103 -0.004 RESID 48 (Y): HA 5.307 5.307 4.987 0.320 RESID 48 (Y): C 174.407 174.407 174.270 0.137 RESID 48 (Y): CA 57.407 57.407 56.916 0.491 RESID 48 (Y): CB 42.205 42.205 40.715 1.490 RESID 49 (R): N 121.786 121.786 124.979 -3.193 RESID 49 (R): HA 4.892 4.892 5.360 -0.468 RESID 49 (R): C 174.594 174.594 174.430 0.164 RESID 49 (R): CA 53.395 53.395 54.470 -1.075 RESID 49 (R): CB 33.130 33.130 32.533 0.597 RESID 50 (V): N 129.112 129.112 125.784 3.328 RESID 50 (V): HA 5.176 5.176 5.152 0.024 RESID 50 (V): C 173.153 173.153 173.984 -0.831 RESID 50 (V): CA 59.039 59.039 59.583 -0.544 RESID 50 (V): CB 33.643 33.643 36.160 -2.517 RESID 51 (E): N 125.509 125.509 127.820 -2.311 RESID 51 (E): HA 5.616 5.616 5.467 0.149 RESID 51 (E): C 174.947 174.947 174.770 0.177 RESID 51 (E): CA 53.530 53.530 54.970 -1.440 RESID 51 (E): CB 34.069 34.069 33.326 0.743 RESID 52 (G): N 108.717 108.717 111.544 -2.827 RESID 52 (G): C 170.020 170.020 172.110 -2.090 RESID 52 (G): CA 44.267 44.267 44.870 -0.603 RESID 53 (I): N 119.599 119.599 121.709 -2.110 RESID 53 (I): HA 4.916 4.916 4.742 0.174 RESID 53 (I): C 176.261 176.261 175.097 1.164 RESID 53 (I): CA 58.666 58.666 61.270 -2.604 RESID 53 (I): CB 38.514 38.514 39.772 -1.258 RESID 54 (I): N 126.831 126.831 126.958 -0.127 RESID 54 (I): HA 4.562 4.562 4.576 -0.014 RESID 54 (I): CA 54.774 54.774 57.927 -3.153 RESID 54 (I): CB 39.352 39.352 39.385 -0.033 RESID 55 (P): C 173.631 173.631 175.566 -1.935 RESID 55 (P): CA 62.024 62.024 62.905 -0.881 RESID 55 (P): CB 26.734 26.734 29.779 -3.045 RESID 56 (E): N 122.765 122.765 118.635 4.130 RESID 56 (E): HA 4.528 4.528 4.497 0.031 RESID 56 (E): C 174.166 174.166 174.914 -0.748 RESID 56 (E): CA 53.885 53.885 54.285 -0.400 RESID 56 (E): CB 33.707 33.707 32.598 1.109 RESID 57 (S): N 119.748 119.748 114.640 5.108 RESID 57 (S): HA 4.144 4.144 5.304 -1.160 RESID 57 (S): CA 56.583 56.583 55.852 0.731 RESID 57 (S): CB 62.633 62.633 63.269 -0.636 RESID 58 (P): C 179.614 179.614 177.487 2.127 RESID 58 (P): CA 65.360 65.360 65.114 0.246 RESID 58 (P): CB 30.461 30.461 31.579 -1.118 RESID 59 (A): N 120.864 120.864 120.986 -0.122 RESID 59 (A): HA 4.519 4.519 4.205 0.314 RESID 59 (A): C 179.421 179.421 179.238 0.183 RESID 59 (A): CA 54.970 54.970 54.086 0.884 RESID 59 (A): CB 18.206 18.206 18.745 -0.539 RESID 60 (K): N 119.663 119.663 119.931 -0.268 RESID 60 (K): HA 3.876 3.876 4.245 -0.369 RESID 60 (K): C 179.075 179.075 178.930 0.145 RESID 60 (K): CA 58.527 58.527 58.711 -0.184 RESID 60 (K): CB 31.790 31.790 32.272 -0.482 RESID 61 (L): N 120.274 120.274 119.507 0.767 RESID 61 (L): HA 4.395 4.395 4.448 -0.053 RESID 61 (L): C 177.429 177.429 178.182 -0.753 RESID 61 (L): CA 56.969 56.969 58.455 -1.486 RESID 61 (L): CB 41.168 41.168 41.976 -0.808 RESID 62 (S): N 112.635 112.635 111.859 0.776 RESID 62 (S): HA 3.967 3.967 4.013 -0.046 RESID 62 (S): C 175.145 175.145 175.212 -0.067 RESID 62 (S): CA 61.731 61.731 60.675 1.056 RESID 62 (S): CB 63.288 63.288 62.532 0.756 RESID 63 (D): N 121.374 121.374 121.264 0.110 RESID 63 (D): HA 4.393 4.393 4.495 -0.102 RESID 63 (D): C 177.564 177.564 177.582 -0.018 RESID 63 (D): CA 57.802 57.802 56.373 1.429 RESID 63 (D): CB 41.339 41.339 41.170 0.169 RESID 64 (F): N 119.423 119.423 118.536 0.887 RESID 64 (F): HA 3.864 3.864 4.222 -0.358 RESID 64 (F): C 176.624 176.624 177.296 -0.672 RESID 64 (F): CA 60.486 60.486 59.410 1.076 RESID 64 (F): CB 39.444 39.444 38.932 0.512 RESID 65 (L): N 115.895 115.895 115.810 0.085 RESID 65 (L): HA 3.881 3.881 4.023 -0.142 RESID 65 (L): C 177.118 177.118 176.808 0.310 RESID 65 (L): CA 55.675 55.675 53.859 1.816 RESID 65 (L): CB 42.014 42.014 40.208 1.806 RESID 66 (Y): N 120.553 120.553 120.582 -0.029 RESID 66 (Y): HA 4.283 4.283 3.914 0.369 RESID 66 (Y): C 176.452 176.452 176.096 0.356 RESID 66 (Y): CA 59.331 59.331 60.175 -0.844 RESID 66 (Y): CB 40.722 40.722 38.091 2.631 RESID 67 (Q): N 115.881 115.881 113.056 2.825 RESID 67 (Q): HA 3.934 3.934 3.768 0.166 RESID 67 (Q): C 177.130 177.130 175.507 1.623 RESID 67 (Q): CA 55.503 55.503 57.955 -2.452 RESID 67 (Q): CB 27.959 27.959 26.557 1.402 RESID 68 (T): N 110.296 110.296 114.016 -3.720 RESID 68 (T): HA 4.292 4.292 4.038 0.254 RESID 68 (T): C 177.759 177.759 174.774 2.985 RESID 68 (T): CA 62.585 62.585 61.477 1.108 RESID 68 (T): CB 68.860 68.860 68.897 -0.037 RESID 69 (G): N 109.779 109.779 109.228 0.551 RESID 69 (G): C 174.517 174.517 173.118 1.399 RESID 69 (G): CA 47.352 47.352 45.160 2.192 RESID 70 (D): N 117.895 117.895 117.635 0.260 RESID 70 (D): HA 4.838 4.838 4.246 0.592 RESID 70 (D): C 176.997 176.997 176.943 0.054 RESID 70 (D): CA 53.570 53.570 55.329 -1.759 RESID 70 (D): CB 41.634 41.634 40.295 1.339 RESID 71 (R): N 122.868 122.868 118.498 4.370 RESID 71 (R): HA 4.875 4.875 2.390 2.485 RESID 71 (R): C 176.407 176.407 176.493 -0.086 RESID 71 (R): CA 57.751 57.751 58.738 -0.987 RESID 71 (R): CB 29.873 29.873 29.340 0.533 RESID 72 (I): N 108.545 108.545 111.946 -3.401 RESID 72 (I): HA 3.631 3.631 3.662 -0.031 RESID 72 (I): C 176.399 176.399 176.354 0.045 RESID 72 (I): CA 61.770 61.770 62.444 -0.674 RESID 72 (I): CB 36.540 36.540 36.365 0.175 RESID 73 (T): N 114.002 114.002 113.230 0.772 RESID 73 (T): HA 3.919 3.919 3.984 -0.065 RESID 73 (T): C 174.606 174.606 174.859 -0.253 RESID 73 (T): CA 64.444 64.444 64.767 -0.324 RESID 73 (T): CB 68.375 68.375 69.127 -0.752 RESID 74 (W): N 114.518 114.518 118.334 -3.816 RESID 74 (W): HA 4.808 4.808 4.866 -0.058 RESID 74 (W): C 175.546 175.546 175.647 -0.101 RESID 74 (W): CA 54.686 54.686 55.943 -1.257 RESID 74 (W): CB 30.692 30.692 30.017 0.675 RESID 75 (D): N 123.005 123.005 122.870 0.135 RESID 75 (D): HA 4.153 4.153 4.432 -0.279 RESID 75 (D): C 175.117 175.117 176.251 -1.134 RESID 75 (D): CA 52.234 52.234 55.141 -2.907 RESID 75 (D): CB 37.218 37.218 42.434 -5.216 RESID 76 (K): N 120.168 120.168 119.643 0.525 RESID 76 (K): HA 4.135 4.135 4.421 -0.286 RESID 76 (K): C 176.794 176.794 177.172 -0.378 RESID 76 (K): CA 55.499 55.499 56.761 -1.262 RESID 76 (K): CB 31.013 31.013 33.041 -2.028 RESID 77 (S): N 114.046 114.046 113.067 0.979 RESID 77 (S): HA 4.265 4.265 4.577 -0.312 RESID 77 (S): C 173.582 173.582 173.591 -0.009 RESID 77 (S): CA 59.743 59.743 57.521 2.222 RESID 77 (S): CB 63.740 63.740 64.063 -0.323 RESID 78 (L): N 119.968 119.968 120.596 -0.628 RESID 78 (L): HA 4.667 4.667 4.892 -0.225 RESID 78 (L): C 175.475 175.475 176.686 -1.211 RESID 78 (L): CA 53.478 53.478 54.119 -0.641 RESID 78 (L): CB 44.631 44.631 45.393 -0.762 RESID 79 (Q): N 115.931 115.931 116.078 -0.147 RESID 79 (Q): HA 4.392 4.392 4.500 -0.108 RESID 79 (Q): C 175.220 175.220 174.649 0.571 RESID 79 (Q): CA 56.317 56.317 55.868 0.449 RESID 79 (Q): CB 31.409 31.409 31.794 -0.385 RESID 80 (V): N 118.138 118.138 119.706 -1.568 RESID 80 (V): HA 3.987 3.987 4.289 -0.302 RESID 80 (V): C 173.205 173.205 173.844 -0.639 RESID 80 (V): CA 61.277 61.277 60.861 0.416 RESID 80 (V): CB 37.170 37.170 34.325 2.845 RESID 81 (Y): N 128.849 128.849 124.416 4.433 RESID 81 (Y): HA 4.662 4.662 4.564 0.098 RESID 81 (Y): C 172.310 172.310 174.325 -2.015 RESID 81 (Y): CA 58.316 58.316 55.293 3.023 RESID 81 (Y): CB 38.789 38.789 39.970 -1.181 RESID 82 (N): N 121.701 121.701 121.276 0.425 RESID 82 (N): HA 5.040 5.040 4.810 0.230 RESID 82 (N): C 173.823 173.823 173.775 0.048 RESID 82 (N): CA 50.592 50.592 53.032 -2.440 RESID 82 (N): CB 41.113 41.113 42.066 -0.952 RESID 83 (M): N 124.666 124.666 125.718 -1.052 RESID 83 (M): HA 4.677 4.677 4.611 0.066 RESID 83 (M): C 175.280 175.280 177.426 -2.146 RESID 83 (M): CA 55.918 55.918 55.322 0.596 RESID 83 (M): CB 31.103 31.103 31.459 -0.356 RESID 84 (V): N 120.486 120.486 125.015 -4.529 RESID 84 (V): HA 4.378 4.378 4.018 0.360 RESID 84 (V): C 175.646 175.646 176.616 -0.970 RESID 84 (V): CA 61.463 61.463 64.883 -3.420 RESID 84 (V): CB 32.106 32.106 32.012 0.094 RESID 85 (H): N 119.123 119.123 119.817 -0.694 RESID 85 (H): HA 4.504 4.504 4.754 -0.250 RESID 85 (H): C 172.377 172.377 173.430 -1.053 RESID 85 (H): CA 56.983 56.983 55.193 1.790 RESID 85 (H): CB 32.759 32.759 31.668 1.091 RESID 86 (R): N 130.951 130.951 127.650 3.301 RESID 86 (R): HA 4.284 4.284 4.408 -0.124 RESID 86 (R): C 174.136 174.136 175.728 -1.592 RESID 86 (R): CA 55.936 55.936 55.304 0.632 RESID 86 (R): CB 29.547 29.547 30.147 -0.600 RESID 87 (I): N 128.363 128.363 122.267 6.096 RESID 87 (I): HA 3.873 3.873 4.059 -0.186 RESID 87 (I): C 175.677 175.677 176.336 -0.659 RESID 87 (I): CA 63.172 63.172 62.033 1.139 RESID 87 (I): CB 38.594 38.594 38.285 0.310 RESID 88 (D): N 116.735 116.735 119.910 -3.175 RESID 88 (D): HA 4.514 4.514 4.682 -0.168 RESID 88 (D): CA 53.431 53.431 52.871 0.560 RESID 88 (D): CB 39.982 39.982 43.041 -3.059 RESID 89 (S): HA 4.165 4.165 4.466 -0.301 RESID 89 (S): C 174.905 174.905 174.014 0.891 RESID 89 (S): CA 61.560 61.560 60.201 1.359 RESID 89 (S): CB 63.238 63.238 63.426 -0.188 RESID 90 (D): N 121.157 121.157 118.003 3.154 RESID 90 (D): HA 4.893 4.893 4.803 0.090 RESID 90 (D): C 174.653 174.653 173.776 0.877 RESID 90 (D): CA 54.794 54.794 53.607 1.187 RESID 90 (D): CB 43.415 43.415 42.136 1.279 RESID 91 (T): N 114.317 114.317 116.043 -1.726 RESID 91 (T): HA 5.866 5.866 5.040 0.826 RESID 91 (T): C 174.424 174.424 172.800 1.624 RESID 91 (T): CA 61.596 61.596 61.966 -0.370 RESID 91 (T): CB 68.970 68.970 70.513 -1.542 RESID 92 (F): N 124.215 124.215 125.300 -1.085 RESID 92 (F): HA 4.934 4.934 4.982 -0.048 RESID 92 (F): C 170.565 170.565 173.930 -3.365 RESID 92 (F): CA 56.119 56.119 56.118 0.001 RESID 92 (F): CB 41.015 41.015 43.951 -2.936 RESID 93 (I): N 118.597 118.597 118.227 0.370 RESID 93 (I): HA 4.807 4.807 4.694 0.113 RESID 93 (I): C 174.565 174.565 174.789 -0.224 RESID 93 (I): CA 57.936 57.936 60.102 -2.166 RESID 93 (I): CB 36.938 36.938 41.250 -4.312 RESID 94 (C): N 130.103 130.103 126.647 3.456 RESID 94 (C): HA 5.034 5.034 5.288 -0.254 RESID 94 (C): C 172.476 172.476 174.647 -2.171 RESID 94 (C): CA 55.248 55.248 57.108 -1.860 RESID 94 (C): CB 31.075 31.075 28.892 2.183 RESID 95 (H): N 128.284 128.284 127.261 1.023 RESID 95 (H): HA 5.569 5.569 5.426 0.143 RESID 95 (H): C 173.386 173.386 174.540 -1.154 RESID 95 (H): CA 52.498 52.498 54.644 -2.146 RESID 95 (H): CB 34.160 34.160 29.044 5.116 RESID 96 (T): N 124.458 124.458 124.113 0.345 RESID 96 (T): HA 4.827 4.827 4.958 -0.131 RESID 96 (T): C 174.121 174.121 173.736 0.385 RESID 96 (T): CA 61.040 61.040 61.586 -0.546 RESID 96 (T): CB 70.662 70.662 69.867 0.795 RESID 97 (I): N 122.996 122.996 127.334 -4.338 RESID 97 (I): HA 4.515 4.515 4.137 0.378 RESID 97 (I): C 177.083 177.083 176.268 0.815 RESID 97 (I): CA 60.245 60.245 59.570 0.675 RESID 97 (I): CB 40.306 40.306 36.747 3.559 RESID 98 (T): N 120.193 120.193 125.057 -4.864 RESID 98 (T): HA 4.638 4.638 4.844 -0.206 RESID 98 (T): C 174.673 174.673 174.784 -0.111 RESID 98 (T): CA 62.118 62.118 61.440 0.678 RESID 98 (T): CB 70.283 70.283 70.428 -0.145 RESID 99 (Q): N 116.025 116.025 124.565 -8.540 RESID 99 (Q): HA 4.285 4.285 4.540 -0.255 RESID 99 (Q): C 175.903 175.903 175.615 0.288 RESID 99 (Q): CA 55.308 55.308 54.487 0.821 RESID 99 (Q): CB 28.375 28.375 30.250 -1.875 RESID 100 (S): N 115.526 115.526 116.998 -1.472 RESID 100 (S): HA 4.198 4.198 4.645 -0.447 RESID 100 (S): C 174.014 174.014 173.612 0.402 RESID 100 (S): CA 58.264 58.264 57.808 0.456 RESID 100 (S): CB 63.736 63.736 62.016 1.720 RESID 101 (F): N 121.309 121.309 126.916 -5.607 RESID 101 (F): HA 4.681 4.681 4.378 0.303 RESID 101 (F): C 175.259 175.259 173.183 2.076 RESID 101 (F): CA 56.171 56.171 57.855 -1.684 RESID 101 (F): CB 40.649 40.649 38.796 1.853 RESID 102 (A): N 123.242 123.242 129.538 -6.296 RESID 102 (A): HA 4.118 4.118 3.998 0.120 RESID 102 (A): C 178.263 178.263 175.729 2.534 RESID 102 (A): CA 52.884 52.884 52.317 0.567 RESID 102 (A): CB 17.814 17.814 19.019 -1.205 RESID 103 (V): N 119.609 119.609 116.161 3.448 RESID 103 (V): HA 3.634 3.634 3.545 0.089 RESID 103 (V): C 176.103 176.103 176.918 -0.815 RESID 103 (V): CA 62.671 62.671 64.289 -1.618 RESID 103 (V): CB 30.424 30.424 30.166 0.258 RESID 104 (G): N 110.018 110.018 105.913 4.105 RESID 104 (G): C 174.127 174.127 174.904 -0.777 RESID 104 (G): CA 44.724 44.724 44.739 -0.015 RESID 105 (S): N 115.066 115.066 115.924 -0.858 RESID 105 (S): HA 4.143 4.143 4.478 -0.335 RESID 105 (S): C 174.142 174.142 174.120 0.022 RESID 105 (S): CA 59.031 59.031 59.321 -0.290 RESID 105 (S): CB 62.920 62.920 63.705 -0.785 RESID 106 (I): N 121.510 121.510 120.148 1.362 RESID 106 (I): HA 4.144 4.144 4.216 -0.072 RESID 106 (I): C 175.253 175.253 175.044 0.209 RESID 106 (I): CA 60.849 60.849 60.300 0.549 RESID 106 (I): CB 38.332 38.332 41.400 -3.068 RESID 107 (S): N 122.966 122.966 121.547 1.419 RESID 107 (S): HA 4.490 4.490 4.762 -0.272 RESID 107 (S): CA 57.708 57.708 56.243 1.465 RESID 107 (S): CB 61.737 61.737 62.666 -0.929 RESID 108 (P): HA 4.453 4.453 4.433 0.020 RESID 108 (P): C 170.083 170.083 175.987 -5.904 RESID 108 (P): CA 64.208 64.208 63.388 0.820 RESID 108 (P): CB 31.576 31.576 32.304 -0.728 RESID 109 (R): N 125.119 125.119 122.886 2.233 RESID 109 (R): HA 3.884 3.884 4.675 -0.791 RESID 109 (R): C 175.759 175.759 174.435 1.324 RESID 109 (R): CA 52.507 52.507 54.502 -1.995 RESID 109 (R): CB 35.416 35.416 34.084 1.331 RESID 110 (D): N 116.862 116.862 122.495 -5.633 RESID 110 (D): HA 5.446 5.446 4.891 0.555 RESID 110 (D): C 173.021 173.021 174.466 -1.445 RESID 110 (D): CA 50.665 50.665 54.080 -3.415 RESID 110 (D): CB 45.168 45.168 43.910 1.258 RESID 111 (F): N 113.819 113.819 126.523 -12.704 RESID 111 (F): HA 4.794 4.794 4.920 -0.126 RESID 111 (F): C 174.977 174.977 173.255 1.722 RESID 111 (F): CA 56.057 56.057 56.536 -0.479 RESID 111 (F): CB 43.518 43.518 41.952 1.566 RESID 112 (I): N 123.640 123.640 128.136 -4.496 RESID 112 (I): HA 4.963 4.963 4.859 0.104 RESID 112 (I): C 173.909 173.909 174.100 -0.191 RESID 112 (I): CA 57.348 57.348 58.935 -1.587 RESID 112 (I): CB 37.257 37.257 37.708 -0.451 RESID 113 (D): N 122.567 122.567 124.704 -2.137 RESID 113 (D): HA 5.307 5.307 4.675 0.632 RESID 113 (D): C 173.411 173.411 174.941 -1.530 RESID 113 (D): CA 52.060 52.060 53.495 -1.435 RESID 113 (D): CB 44.810 44.810 42.215 2.595 RESID 114 (L): N 123.507 123.507 127.491 -3.984 RESID 114 (L): HA 4.450 4.450 4.653 -0.203 RESID 114 (L): C 174.315 174.315 175.277 -0.962 RESID 114 (L): CA 53.454 53.454 54.888 -1.434 RESID 114 (L): CB 44.149 44.149 43.195 0.954 RESID 115 (V): N 130.569 130.569 127.467 3.102 RESID 115 (V): HA 4.400 4.400 4.830 -0.430 RESID 115 (V): C 173.296 173.296 173.220 0.076 RESID 115 (V): CA 61.470 61.470 59.695 1.775 RESID 115 (V): CB 32.174 32.174 34.037 -1.863 RESID 116 (Y): N 126.918 126.918 130.300 -3.382 RESID 116 (Y): HA 6.164 6.164 5.586 0.578 RESID 116 (Y): C 173.673 173.673 174.289 -0.616 RESID 116 (Y): CA 53.935 53.935 55.604 -1.669 RESID 116 (Y): CB 43.076 43.076 41.642 1.434 RESID 117 (I): N 126.112 126.112 130.553 -4.441 RESID 117 (I): HA 5.021 5.021 4.793 0.228 RESID 117 (I): CA 57.189 57.189 60.656 -3.466 RESID 117 (I): CB 40.943 40.943 37.815 3.128 RESID 118 (K): HA 3.780 3.780 4.620 -0.840 RESID 118 (K): C 173.257 173.257 174.858 -1.601 RESID 118 (K): CA 54.140 54.140 54.921 -0.781 RESID 118 (K): CB 35.249 35.249 35.399 -0.150 RESID 119 (R): N 125.399 125.399 125.319 0.080 RESID 119 (R): HA 4.804 4.804 5.493 -0.689 RESID 119 (R): C 175.845 175.845 175.610 0.235 RESID 119 (R): CA 54.840 54.840 54.544 0.296 RESID 119 (R): CB 29.686 29.686 30.777 -1.091 RESID 120 (Y): N 122.871 122.871 125.825 -2.954 RESID 120 (Y): HA 4.501 4.501 4.423 0.078 RESID 120 (Y): C 175.827 175.827 175.704 0.123 RESID 120 (Y): CA 57.006 57.006 57.856 -0.850 RESID 120 (Y): CB 40.326 40.326 38.859 1.467 RESID 121 (E): N 119.532 119.532 127.456 -7.924 RESID 121 (E): HA 4.147 4.147 3.960 0.187 RESID 121 (E): C 176.649 176.649 177.171 -0.522 RESID 121 (E): CA 56.898 56.898 58.117 -1.219 RESID 121 (E): CB 29.281 29.281 27.940 1.341 RESID 122 (G): N 109.404 109.404 111.091 -1.687 RESID 122 (G): C 175.257 175.257 174.264 0.993 RESID 122 (G): CA 45.799 45.799 45.721 0.078 RESID 123 (N): N 112.914 112.914 117.829 -4.915 RESID 123 (N): HA 4.328 4.328 4.868 -0.540 RESID 123 (N): C 171.712 171.712 173.725 -2.013 RESID 123 (N): CA 54.040 54.040 53.892 0.148 RESID 123 (N): CB 36.694 36.694 40.984 -4.290 RESID 124 (M): N 114.896 114.896 117.994 -3.098 RESID 124 (M): HA 5.182 5.182 5.153 0.029 RESID 124 (M): C 173.877 173.877 173.942 -0.065 RESID 124 (M): CA 53.750 53.750 55.752 -2.002 RESID 124 (M): CB 34.239 34.239 37.025 -2.786 RESID 125 (N): N 124.535 124.535 123.297 1.238 RESID 125 (N): HA 5.566 5.566 5.285 0.281 RESID 125 (N): C 173.916 173.916 174.633 -0.717 RESID 125 (N): CA 51.420 51.420 52.981 -1.561 RESID 125 (N): CB 42.107 42.107 39.137 2.970 RESID 126 (I): N 120.766 120.766 123.873 -3.107 RESID 126 (I): HA 5.400 5.400 4.947 0.453 RESID 126 (I): C 175.992 175.992 173.902 2.090 RESID 126 (I): CA 60.229 60.229 59.428 0.801 RESID 126 (I): CB 40.568 40.568 41.151 -0.583 RESID 127 (I): N 131.913 131.913 126.116 5.797 RESID 127 (I): HA 5.050 5.050 4.997 0.053 RESID 127 (I): C 174.799 174.799 174.931 -0.132 RESID 127 (I): CA 59.891 59.891 59.336 0.555 RESID 127 (I): CB 39.772 39.772 39.826 -0.054 RESID 128 (S): N 122.400 122.400 123.173 -0.773 RESID 128 (S): HA 5.580 5.580 4.657 0.923 RESID 128 (S): C 172.763 172.763 174.144 -1.381 RESID 128 (S): CA 56.187 56.187 57.519 -1.332 RESID 128 (S): CB 66.656 66.656 64.573 2.083 RESID 129 (S): N 113.947 113.947 112.345 1.602 RESID 129 (S): HA 5.704 5.704 4.795 0.909 RESID 129 (S): C 172.571 172.571 172.347 0.224 RESID 129 (S): CA 55.889 55.889 57.975 -2.086 RESID 129 (S): CB 66.425 66.425 65.785 0.640 RESID 130 (K): N 117.050 117.050 126.147 -9.097 RESID 130 (K): HA 3.882 3.882 4.645 -0.763 RESID 130 (K): C 174.646 174.646 175.829 -1.183 RESID 130 (K): CA 55.295 55.295 54.677 0.618 RESID 130 (K): CB 35.341 35.341 35.616 -0.275 RESID 131 (S): N 122.397 122.397 123.926 -1.529 RESID 131 (S): HA 4.468 4.468 4.524 -0.056 RESID 131 (S): C 172.284 172.284 174.412 -2.128 RESID 131 (S): CA 59.160 59.160 58.711 0.450 RESID 131 (S): CB 63.528 63.528 62.150 1.379 RESID 132 (V): N 110.802 110.802 124.286 -13.484 RESID 132 (V): HA 4.664 4.664 4.236 0.428 RESID 132 (V): C 174.298 174.298 175.362 -1.064 RESID 132 (V): CA 58.311 58.311 60.748 -2.437 RESID 132 (V): CB 36.268 36.268 34.764 1.504 RESID 133 (D): N 120.638 120.638 129.252 -8.614 RESID 133 (D): HA 4.669 4.669 4.858 -0.189 RESID 133 (D): C 175.097 175.097 175.390 -0.293 RESID 133 (D): CA 53.626 53.626 52.916 0.710 RESID 133 (D): CB 41.293 41.293 39.340 1.953 RESID 134 (F): N 124.955 124.955 120.198 4.757 RESID 134 (F): HA 5.197 5.197 5.098 0.099 RESID 134 (F): CA 53.945 53.945 53.775 0.170 RESID 134 (F): CB 41.914 41.914 37.653 4.261 RESID 135 (P): HA 4.156 4.156 4.305 -0.149 RESID 135 (P): C 176.345 176.345 177.047 -0.702 RESID 135 (P): CA 64.849 64.849 63.731 1.118 RESID 135 (P): CB 31.656 31.656 31.991 -0.335 RESID 136 (E): N 114.527 114.527 117.177 -2.650 RESID 136 (E): HA 3.775 3.775 3.972 -0.197 RESID 136 (E): C 175.166 175.166 175.383 -0.217 RESID 136 (E): CA 57.898 57.898 56.762 1.136 RESID 136 (E): CB 29.097 29.097 29.260 -0.163 RESID 137 (Y): N 117.394 117.394 117.144 0.250 RESID 137 (Y): HA 4.508 4.508 4.528 -0.020 RESID 137 (Y): CA 55.684 55.684 56.006 -0.322 RESID 137 (Y): CB 39.825 39.825 40.439 -0.614 RESID 139 (P): HA 4.302 4.302 4.623 -0.321 RESID 139 (P): C 175.921 175.921 177.031 -1.110 RESID 139 (P): CA 63.487 63.487 64.253 -0.766 RESID 139 (P): CB 31.420 31.420 32.584 -1.164 RESID 140 (S): N 120.624 120.624 108.600 12.024 RESID 140 (S): HA 4.801 4.801 4.577 0.224 RESID 140 (S): C 174.609 174.609 173.606 1.003 RESID 140 (S): CA 56.170 56.170 57.640 -1.470 RESID 140 (S): CB 66.261 66.261 63.960 2.301 RESID 141 (S): N 114.421 114.421 116.430 -2.009 RESID 141 (S): HA 3.930 3.930 4.593 -0.663 RESID 141 (S): C 175.136 175.136 174.872 0.264 RESID 141 (S): CA 59.248 59.248 59.634 -0.386 RESID 141 (S): CB 62.890 62.890 63.483 -0.593 RESID 142 (N): N 117.111 117.111 118.825 -1.714 RESID 142 (N): HA 4.138 4.138 4.696 -0.558 RESID 142 (N): C 173.560 173.560 174.240 -0.680 RESID 142 (N): CA 54.284 54.284 54.302 -0.018 RESID 142 (N): CB 38.419 38.419 39.252 -0.833 RESID 143 (Y): N 113.817 113.817 118.762 -4.945 RESID 143 (Y): HA 4.667 4.667 4.788 -0.121 RESID 143 (Y): C 175.094 175.094 176.005 -0.911 RESID 143 (Y): CA 54.238 54.238 58.247 -4.009 RESID 143 (Y): CB 41.456 41.456 39.025 2.431 RESID 144 (I): N 123.405 123.405 123.273 0.132 RESID 144 (I): HA 3.986 3.986 4.459 -0.473 RESID 144 (I): C 174.733 174.733 175.611 -0.878 RESID 144 (I): CA 60.407 60.407 59.312 1.095 RESID 144 (I): CB 38.228 38.228 39.950 -1.722 RESID 145 (R): N 129.790 129.790 131.776 -1.986 RESID 145 (R): HA 4.949 4.949 4.372 0.577 RESID 145 (R): C 176.201 176.201 176.458 -0.257 RESID 145 (R): CA 52.885 52.885 56.135 -3.250 RESID 145 (R): CB 26.459 26.459 28.766 -2.307 RESID 146 (G): N 117.026 117.026 114.774 2.252 RESID 146 (G): C 171.220 171.220 173.262 -2.042 RESID 146 (G): CA 43.501 43.501 44.820 -1.319 RESID 147 (Y): N 119.717 119.717 128.045 -8.328 RESID 147 (Y): HA 4.265 4.265 4.404 -0.139 RESID 147 (Y): C 172.951 172.951 174.247 -1.296 RESID 147 (Y): CA 58.658 58.658 57.609 1.049 RESID 147 (Y): CB 42.261 42.261 38.519 3.742 RESID 148 (N): N 126.464 126.464 127.439 -0.975 RESID 148 (N): HA 5.002 5.002 4.989 0.013 RESID 148 (N): C 175.217 175.217 174.193 1.024 RESID 148 (N): CA 52.824 52.824 50.647 2.177 RESID 148 (N): CB 37.764 37.764 39.603 -1.839 RESID 149 (H): N 125.914 125.914 125.736 0.178 RESID 149 (H): HA 4.493 4.493 4.370 0.123 RESID 149 (H): CA 57.073 57.073 56.911 0.162 RESID 149 (H): CB 28.008 28.008 29.412 -1.404 RESID 150 (P): HA 4.006 4.006 4.102 -0.096 RESID 150 (P): C 174.161 174.161 175.328 -1.167 RESID 150 (P): CA 65.224 65.224 64.234 0.990 RESID 150 (P): CB 29.640 29.640 29.742 -0.102 RESID 151 (C): N 118.319 118.319 118.570 -0.251 RESID 151 (C): HA 4.915 4.915 3.642 1.273 RESID 151 (C): C 172.580 172.580 173.506 -0.926 RESID 151 (C): CA 55.904 55.904 57.316 -1.412 RESID 151 (C): CB 30.326 30.326 31.201 -0.875 RESID 152 (G): N 104.204 104.204 106.660 -2.456 RESID 152 (G): C 171.543 171.543 171.779 -0.236 RESID 152 (G): CA 45.960 45.960 45.716 0.244 RESID 153 (F): N 117.126 117.126 120.661 -3.535 RESID 153 (F): HA 5.329 5.329 4.877 0.452 RESID 153 (F): C 174.018 174.018 172.935 1.083 RESID 153 (F): CA 55.592 55.592 57.455 -1.863 RESID 153 (F): CB 42.285 42.285 42.083 0.202 RESID 154 (V): N 123.983 123.983 122.032 1.951 RESID 154 (V): HA 4.663 4.663 4.812 -0.149 RESID 154 (V): C 175.657 175.657 173.784 1.873 RESID 154 (V): CA 61.516 61.516 59.701 1.815 RESID 154 (V): CB 32.126 32.126 35.525 -3.399 RESID 155 (C): N 125.801 125.801 125.403 0.398 RESID 155 (C): HA 5.249 5.249 5.678 -0.429 RESID 155 (C): C 173.181 173.181 173.924 -0.743 RESID 155 (C): CA 56.088 56.088 56.446 -0.358 RESID 155 (C): CB 29.671 29.671 30.184 -0.513 RESID 156 (S): N 118.541 118.541 124.311 -5.770 RESID 156 (S): HA 5.217 5.217 5.347 -0.130 RESID 156 (S): CA 56.150 56.150 55.189 0.961 RESID 156 (S): CB 63.146 63.146 63.842 -0.696 RESID 157 (P): HA 4.787 4.787 4.270 0.517 RESID 157 (P): C 177.207 177.207 176.309 0.898 RESID 157 (P): CA 62.404 62.404 63.709 -1.305 RESID 157 (P): CB 31.574 31.574 31.727 -0.153 RESID 158 (M): N 124.337 124.337 123.564 0.773 RESID 158 (M): HA 4.137 4.137 4.449 -0.312 RESID 158 (M): C 177.137 177.137 178.224 -1.087 RESID 158 (M): CA 55.442 55.442 53.896 1.546 RESID 158 (M): CB 31.358 31.358 32.542 -1.184 RESID 159 (E): N 127.758 127.758 120.287 7.471 RESID 159 (E): HA 3.770 3.770 4.233 -0.463 RESID 159 (E): C 178.075 178.075 176.808 1.267 RESID 159 (E): CA 59.796 59.796 58.624 1.171 RESID 159 (E): CB 28.778 28.778 29.448 -0.670 RESID 160 (E): N 114.635 114.635 119.868 -5.233 RESID 160 (E): HA 4.011 4.011 4.583 -0.572 RESID 160 (E): C 176.361 176.361 176.909 -0.548 RESID 160 (E): CA 57.112 57.112 55.473 1.639 RESID 160 (E): CB 28.931 28.931 28.608 0.323 RESID 161 (N): N 112.561 112.561 119.925 -7.364 RESID 161 (N): HA 4.666 4.666 4.736 -0.070 RESID 161 (N): CA 50.668 50.668 56.946 -6.278 RESID 161 (N): CB 37.895 37.895 36.045 1.850 RESID 162 (P): HA 3.656 3.656 4.442 -0.786 RESID 162 (P): C 175.517 175.517 176.351 -0.834 RESID 162 (P): CA 63.654 63.654 64.617 -0.963 RESID 162 (P): CB 31.431 31.431 31.305 0.126 RESID 163 (A): N 119.302 119.302 118.574 0.728 RESID 163 (A): HA 4.138 4.138 4.351 -0.212 RESID 163 (A): C 175.884 175.884 175.616 0.268 RESID 163 (A): CA 52.124 52.124 52.026 0.098 RESID 163 (A): CB 18.183 18.183 21.244 -3.061 RESID 164 (Y): N 117.746 117.746 117.841 -0.095 RESID 164 (Y): HA 4.903 4.903 4.959 -0.056 RESID 164 (Y): C 175.333 175.333 173.875 1.458 RESID 164 (Y): CA 53.047 53.047 56.917 -3.870 RESID 164 (Y): CB 40.030 40.030 41.670 -1.640 RESID 165 (S): N 113.196 113.196 117.470 -4.274 RESID 165 (S): HA 5.198 5.198 5.007 0.191 RESID 165 (S): C 173.920 173.920 173.313 0.607 RESID 165 (S): CA 58.270 58.270 56.896 1.374 RESID 165 (S): CB 66.644 66.644 66.189 0.455 RESID 166 (K): N 124.211 124.211 125.385 -1.174 RESID 166 (K): HA 4.467 4.467 4.554 -0.087 RESID 166 (K): C 174.470 174.470 174.968 -0.498 RESID 166 (K): CA 55.851 55.851 55.094 0.757 RESID 166 (K): CB 32.848 32.848 33.089 -0.241 RESID 167 (L): N 129.203 129.203 130.191 -0.988 RESID 167 (L): HA 5.217 5.217 4.761 0.456 RESID 167 (L): C 174.058 174.058 174.175 -0.117 RESID 167 (L): CA 52.767 52.767 53.632 -0.865 RESID 167 (L): CB 43.964 43.964 43.682 0.282 RESID 168 (V): N 125.520 125.520 127.562 -2.042 RESID 168 (V): HA 4.808 4.808 5.266 -0.458 RESID 168 (V): C 173.878 173.878 173.034 0.844 RESID 168 (V): CA 60.375 60.375 60.468 -0.093 RESID 168 (V): CB 33.519 33.519 35.664 -2.145 RESID 169 (M): N 127.688 127.688 128.090 -0.402 RESID 169 (M): HA 5.230 5.230 5.026 0.204 RESID 169 (M): C 173.811 173.811 173.483 0.328 RESID 169 (M): CA 52.459 52.459 54.543 -2.084 RESID 169 (M): CB 36.031 36.031 36.643 -0.612 RESID 170 (F): N 122.586 122.586 120.198 2.388 RESID 170 (F): HA 5.822 5.822 5.963 -0.141 RESID 170 (F): C 175.993 175.993 172.957 3.036 RESID 170 (F): CA 56.405 56.405 55.485 0.920 RESID 170 (F): CB 41.772 41.772 42.780 -1.008 RESID 171 (V): N 123.507 123.507 112.527 10.980 RESID 171 (V): HA 4.147 4.147 4.650 -0.503 RESID 171 (V): C 173.402 173.402 174.437 -1.035 RESID 171 (V): CA 61.800 61.800 60.490 1.310 RESID 171 (V): CB 35.886 35.886 35.801 0.085 RESID 172 (Q): N 134.714 134.714 123.865 10.849 RESID 172 (Q): HA 3.104 3.104 4.891 -1.787 RESID 172 (Q): C 173.141 173.141 175.288 -2.147 RESID 172 (Q): CA 54.422 54.422 54.652 -0.230 RESID 172 (Q): CB 30.103 30.103 30.674 -0.570 RESID 173 (T): N 120.184 120.184 117.143 3.041 RESID 173 (T): HA 3.609 3.609 4.420 -0.811 RESID 173 (T): C 171.989 171.989 175.573 -3.584 RESID 173 (T): CA 62.952 62.952 63.584 -0.632 RESID 173 (T): CB 71.553 71.553 69.256 2.297 RESID 174 (E): N 128.268 128.268 124.443 3.825 RESID 174 (E): HA 4.514 4.514 3.784 0.730 RESID 174 (E): C 175.466 175.466 176.882 -1.416 RESID 174 (E): CA 54.671 54.671 57.218 -2.546 RESID 174 (E): CB 30.415 30.415 29.841 0.574 RESID 175 (M): N 124.587 124.587 113.311 11.276 RESID 175 (M): HA 5.188 5.188 4.072 1.116 RESID 175 (M): C 176.764 176.764 175.503 1.261 RESID 175 (M): CA 56.076 56.076 57.102 -1.026 RESID 175 (M): CB 31.805 31.805 30.879 0.926 RESID 176 (R): N 110.921 110.921 116.055 -5.134 RESID 176 (R): HA 3.997 3.997 3.979 0.017 RESID 176 (R): C 176.168 176.168 176.924 -0.756 RESID 176 (R): CA 57.217 57.217 58.488 -1.271 RESID 176 (R): CB 27.100 27.100 28.434 -1.334 RESID 177 (G): N 108.697 108.697 107.260 1.437 RESID 177 (G): CA 45.863 45.863 44.530 1.333 RESID 178 (K): HA 4.269 4.269 4.060 0.209 RESID 178 (K): C 175.891 175.891 175.489 0.402 RESID 178 (K): CA 55.359 55.359 56.802 -1.443 RESID 178 (K): CB 31.405 31.405 31.128 0.277 RESID 179 (L): N 122.466 122.466 124.360 -1.894 RESID 179 (L): HA 3.824 3.824 4.453 -0.629 RESID 179 (L): C 176.402 176.402 177.351 -0.949 RESID 179 (L): CA 54.452 54.452 53.634 0.818 RESID 179 (L): CB 42.189 42.189 41.902 0.287 RESID 180 (S): N 121.212 121.212 114.386 6.826 RESID 180 (S): HA 4.867 4.867 4.856 0.011 RESID 180 (S): CA 55.597 55.597 55.957 -0.360 RESID 180 (S): CB 63.301 63.301 63.926 -0.625 RESID 182 (S): HA 4.118 4.118 4.558 -0.440 RESID 182 (S): C 176.696 176.696 175.638 1.058 RESID 182 (S): CA 60.481 60.481 60.061 0.420 RESID 182 (S): CB 62.955 62.955 62.946 0.009 RESID 183 (I): N 122.305 122.305 119.093 3.212 RESID 183 (I): HA 3.900 3.900 4.030 -0.130 RESID 183 (I): C 179.089 179.089 177.426 1.663 RESID 183 (I): CA 63.013 63.013 61.782 1.231 RESID 183 (I): CB 36.898 36.898 38.001 -1.103 RESID 184 (I): N 122.697 122.697 121.203 1.494 RESID 184 (I): HA 3.627 3.627 3.759 -0.132 RESID 184 (I): C 177.709 177.709 177.593 0.116 RESID 184 (I): CA 64.723 64.723 65.832 -1.109 RESID 184 (I): CB 37.561 37.561 38.137 -0.576 RESID 185 (E): N 118.506 118.506 119.850 -1.344 RESID 185 (E): HA 3.890 3.890 3.972 -0.082 RESID 185 (E): C 178.186 178.186 178.241 -0.055 RESID 185 (E): CA 58.762 58.762 59.688 -0.926 RESID 185 (E): CB 29.171 29.171 29.038 0.133 RESID 186 (K): N 114.808 114.808 116.792 -1.984 RESID 186 (K): HA 4.187 4.187 4.281 -0.094 RESID 186 (K): C 178.163 178.163 178.134 0.029 RESID 186 (K): CA 57.803 57.803 58.011 -0.208 RESID 186 (K): CB 32.701 32.701 32.434 0.267 RESID 187 (T): N 111.954 111.954 114.649 -2.695 RESID 187 (T): HA 4.270 4.270 4.662 -0.392 RESID 187 (T): C 175.235 175.235 175.917 -0.682 RESID 187 (T): CA 63.578 63.578 64.462 -0.884 RESID 187 (T): CB 70.026 70.026 69.553 0.473 RESID 188 (M): N 120.527 120.527 120.454 0.073 RESID 188 (M): HA 4.202 4.202 4.516 -0.314 RESID 188 (M): CA 58.468 58.468 60.236 -1.768 RESID 188 (M): CB 28.241 28.241 30.077 -1.836 RESID 189 (P): HA 4.652 4.652 4.158 0.494 RESID 189 (P): C 177.602 177.602 178.264 -0.662 RESID 189 (P): CA 66.804 66.804 65.348 1.456 RESID 189 (P): CB 30.449 30.449 30.837 -0.388 RESID 190 (S): N 110.900 110.900 113.480 -2.580 RESID 190 (S): HA 3.977 3.977 4.373 -0.396 RESID 190 (S): C 175.984 175.984 175.688 0.296 RESID 190 (S): CA 61.750 61.750 61.354 0.396 RESID 190 (S): CB 62.325 62.325 63.131 -0.806 RESID 191 (N): N 121.031 121.031 120.134 0.897 RESID 191 (N): HA 4.272 4.272 4.298 -0.026 RESID 191 (N): C 178.275 178.275 176.402 1.873 RESID 191 (N): CA 55.483 55.483 54.523 0.960 RESID 191 (N): CB 36.791 36.791 38.604 -1.813 RESID 192 (L): N 121.382 121.382 119.906 1.476 RESID 192 (L): HA 4.143 4.143 4.331 -0.188 RESID 192 (L): C 178.225 178.225 178.781 -0.556 RESID 192 (L): CA 57.525 57.525 58.245 -0.720 RESID 192 (L): CB 39.718 39.718 42.098 -2.380 RESID 193 (V): N 118.953 118.953 114.767 4.186 RESID 193 (V): HA 3.461 3.461 3.698 -0.237 RESID 193 (V): C 177.582 177.582 177.821 -0.239 RESID 193 (V): CA 66.785 66.785 65.940 0.845 RESID 193 (V): CB 31.452 31.452 31.259 0.192 RESID 194 (N): N 115.355 115.355 119.897 -4.542 RESID 194 (N): HA 4.319 4.319 4.487 -0.168 RESID 194 (N): C 176.538 176.538 177.490 -0.952 RESID 194 (N): CA 55.552 55.552 55.658 -0.106 RESID 194 (N): CB 37.290 37.290 37.729 -0.439 RESID 195 (F): N 120.561 120.561 120.517 0.044 RESID 195 (F): HA 4.430 4.430 4.693 -0.263 RESID 195 (F): C 176.703 176.703 178.653 -1.950 RESID 195 (F): CA 61.565 61.565 60.399 1.166 RESID 195 (F): CB 37.876 37.876 38.650 -0.774 RESID 196 (I): N 118.417 118.417 119.631 -1.214 RESID 196 (I): HA 3.456 3.456 3.908 -0.452 RESID 196 (I): C 178.123 178.123 177.598 0.525 RESID 196 (I): CA 62.749 62.749 65.075 -2.326 RESID 196 (I): CB 34.434 34.434 37.924 -3.490 RESID 197 (L): N 118.857 118.857 121.610 -2.753 RESID 197 (L): HA 3.774 3.774 3.853 -0.079 RESID 197 (L): C 179.890 179.890 178.656 1.234 RESID 197 (L): CA 57.945 57.945 58.356 -0.411 RESID 197 (L): CB 39.785 39.785 41.328 -1.543 RESID 198 (N): N 119.506 119.506 117.793 1.713 RESID 198 (N): HA 4.525 4.525 4.515 0.010 RESID 198 (N): C 177.919 177.919 177.404 0.515 RESID 198 (N): CA 55.340 55.340 56.968 -1.629 RESID 198 (N): CB 37.134 37.134 38.539 -1.405 RESID 199 (A): N 126.144 126.144 123.111 3.033 RESID 199 (A): HA 2.786 2.786 2.967 -0.181 RESID 199 (A): C 178.158 178.158 179.040 -0.882 RESID 199 (A): CA 54.439 54.439 54.502 -0.063 RESID 199 (A): CB 15.862 15.862 18.459 -2.597 RESID 200 (K): N 116.813 116.813 118.649 -1.836 RESID 200 (K): HA 3.363 3.363 3.880 -0.517 RESID 200 (K): C 178.280 178.280 178.847 -0.567 RESID 200 (K): CA 59.678 59.678 58.756 0.922 RESID 200 (K): CB 31.679 31.679 31.980 -0.301 RESID 201 (D): N 117.272 117.272 117.701 -0.429 RESID 201 (D): HA 4.304 4.304 4.406 -0.102 RESID 201 (D): C 179.052 179.052 178.298 0.754 RESID 201 (D): CA 56.524 56.524 56.468 0.056 RESID 201 (D): CB 40.353 40.353 40.917 -0.564 RESID 202 (G): N 109.550 109.550 107.789 1.761 RESID 202 (G): C 176.028 176.028 175.623 0.405 RESID 202 (G): CA 46.636 46.636 46.060 0.576 RESID 203 (I): N 121.798 121.798 120.536 1.262 RESID 203 (I): HA 2.838 2.838 3.827 -0.989 RESID 203 (I): C 176.415 176.415 176.787 -0.372 RESID 203 (I): CA 62.922 62.922 62.691 0.231 RESID 203 (I): CB 36.512 36.512 38.222 -1.710 RESID 204 (K): N 121.333 121.333 118.165 3.168 RESID 204 (K): HA 3.814 3.814 4.086 -0.272 RESID 204 (K): C 177.319 177.319 178.391 -1.072 RESID 204 (K): CA 57.584 57.584 58.448 -0.864 RESID 204 (K): CB 31.693 31.693 32.454 -0.761 RESID 205 (A): N 119.976 119.976 122.562 -2.586 RESID 205 (A): HA 4.141 4.141 4.207 -0.066 RESID 205 (A): C 177.475 177.475 178.746 -1.271 RESID 205 (A): CA 52.217 52.217 54.196 -1.978 RESID 205 (A): CB 18.558 18.558 18.311 0.247 RESID 206 (H): N 118.355 118.355 115.271 3.084 RESID 206 (H): HA 4.370 4.370 4.665 -0.295 RESID 206 (H): C 174.923 174.923 176.789 -1.866 RESID 206 (H): CA 56.585 56.585 58.480 -1.895 RESID 206 (H): CB 30.425 30.425 30.340 0.085 RESID 207 (R): N 123.431 123.431 119.149 4.282 RESID 207 (R): HA 4.171 4.171 4.499 -0.328 RESID 207 (R): C 175.670 175.670 175.736 -0.066 RESID 207 (R): CA 55.322 55.322 56.601 -1.279 RESID 207 (R): CB 30.351 30.351 31.812 -1.461 RESID 208 (T): N 117.776 117.776 118.746 -0.970 RESID 208 (T): HA 4.409 4.409 4.496 -0.087 RESID 208 (T): CA 59.768 59.768 60.954 -1.186 RESID 208 (T): CB 69.162 69.162 68.520 0.642 RESID 209 (P): C 176.817 176.817 176.723 0.094 RESID 209 (P): CA 63.045 63.045 63.188 -0.143 RESID 209 (P): CB 31.640 31.640 29.695 1.945 RESID 210 (S): N 116.105 116.105 116.081 0.024 RESID 210 (S): HA 4.267 4.267 4.315 -0.048 RESID 210 (S): C 174.635 174.635 176.337 -1.702 RESID 210 (S): CA 58.149 58.149 60.838 -2.689 RESID 210 (S): CB 63.472 63.472 63.389 0.083 RESID 211 (R): N 122.951 122.951 120.905 2.046 RESID 211 (R): HA 4.482 4.482 4.542 -0.060 RESID 211 (R): C 176.038 176.038 177.133 -1.095 RESID 211 (R): CA 55.650 55.650 57.555 -1.905 RESID 211 (R): CB 30.351 30.351 29.848 0.503 RESID 212 (R): N 121.966 121.966 119.459 2.507 RESID 212 (R): HA 4.139 4.139 4.142 -0.003 RESID 212 (R): C 176.569 176.569 177.208 -0.639 RESID 212 (R): CA 56.022 56.022 58.393 -2.371 RESID 212 (R): CB 30.309 30.309 29.898 0.411 RESID 213 (G): N 109.756 109.756 106.383 3.373 RESID 213 (G): C 173.529 173.529 174.637 -1.108 RESID 213 (G): CA 44.745 44.745 45.159 -0.414 RESID 214 (F): N 119.740 119.740 121.984 -2.244 RESID 214 (F): HA 4.433 4.433 4.530 -0.097 RESID 214 (F): CA 57.261 57.261 57.535 -0.274 RESID 214 (F): CB 39.163 39.163 37.698 1.465 RESID 216 (H): C 173.710 173.710 173.732 -0.022 RESID 216 (H): CA 55.699 55.699 55.821 -0.122 RESID 216 (H): CB 30.267 30.267 29.079 1.188 RESID 217 (N): N 125.295 125.295 122.884 2.411 RESID 217 (N): HA 4.392 4.392 4.379 0.013 RESID 217 (N): C 176.190 176.190 174.959 1.231 RESID 217 (N): CA 54.567 54.567 54.134 0.433 RESID 217 (N): CB 40.400 40.400 38.477 1.923 RESID 218 (S): N 115.420 115.420 117.787 -2.367 RESID 218 (S): HA 4.155 4.155 4.458 -0.303 RESID 218 (S): CA 58.189 58.189 57.717 0.472 RESID 218 (S): CB 63.538 63.538 64.135 -0.598 N HA C CA CB H RESID 3 (F): -0.639 -0.152 1.007 -0.728 -0.277 ----- RESID 4 (K): -1.704 -0.275 1.830 1.179 -0.824 ----- RESID 5 (A): 0.455 -0.262 1.687 -0.048 -1.641 ----- RESID 6 (I): 3.312 -0.525 1.552 1.336 0.782 ----- RESID 7 (A): 1.317 -0.400 -0.238 -0.210 -2.847 ----- RESID 8 (Q): -0.931 0.422 0.233 -0.150 -0.668 ----- RESID 9 (Q): 1.075 -0.176 0.825 0.106 -1.178 ----- RESID 10 (T): 0.419 -0.245 -0.820 -0.453 -1.540 ----- RESID 11 (A): 0.843 -0.039 0.774 -0.565 -0.594 ----- RESID 12 (Q): -0.196 -0.316 0.456 -0.283 -0.438 ----- RESID 13 (E): 1.539 -0.671 -1.170 0.266 -1.567 ----- RESID 14 (V): -1.696 -1.414 -1.634 0.710 -0.624 ----- RESID 15 (L): -0.170 -0.586 1.090 0.571 -0.870 ----- RESID 16 (G): -0.400 ----- 1.614 -0.237 ----- ----- RESID 17 (Y): 3.806 0.172 1.883 -1.903 -4.225 ----- RESID 18 (N): -1.171 -0.189 0.029 1.319 1.155 ----- RESID 19 (R): 0.412 -0.251 0.340 0.654 -0.100 ----- RESID 20 (D): -1.748 0.132 2.467 -0.389 -0.972 ----- RESID 21 (T): 1.510 1.186 1.842 0.507 -0.060 ----- RESID 22 (S): -0.667 0.611 -0.651 -2.022 2.443 ----- RESID 23 (G): -0.363 ----- -0.967 0.371 ----- ----- RESID 24 (W): 2.038 -0.462 0.825 2.768 0.424 ----- RESID 25 (K): 5.573 -0.030 1.405 -1.398 -0.792 ----- RESID 26 (V): 1.712 -0.285 0.578 1.188 -0.045 ----- RESID 27 (V): 4.451 0.023 0.299 -0.226 -0.374 ----- RESID 28 (K): -1.612 -0.312 -0.906 1.029 0.403 ----- RESID 29 (T): 6.274 0.312 1.044 -0.540 -1.184 ----- RESID 30 (S): 2.217 -0.141 -1.095 -0.886 0.375 ----- RESID 31 (K): 5.228 -0.153 ----- 0.587 -4.974 ----- RESID 32 (K): ----- -0.716 1.945 0.639 -4.541 ----- RESID 33 (I): 11.581 -0.343 1.892 0.364 -3.183 ----- RESID 34 (T): 2.429 0.188 0.288 -0.424 0.150 ----- RESID 35 (V): -1.209 0.545 0.342 -0.112 1.536 ----- RESID 36 (S): -0.917 1.100 -0.807 -0.295 1.999 ----- RESID 37 (S): -5.410 0.290 -1.278 0.742 3.367 ----- RESID 38 (K): -5.054 -0.422 -1.546 0.143 -1.431 ----- RESID 39 (A): -6.574 -0.135 0.335 0.318 -0.925 ----- RESID 40 (S): -6.473 -0.124 0.439 -1.277 -0.309 ----- RESID 41 (R): 0.718 0.040 -0.254 -1.779 -0.581 ----- RESID 42 (K): -0.467 -0.099 -0.853 -1.663 -0.620 ----- RESID 43 (F): 3.460 -0.123 -1.706 -1.603 -1.121 ----- RESID 44 (H): -2.306 -0.070 -1.878 -1.957 -0.809 ----- RESID 45 (G): 4.722 ----- -1.178 -0.256 ----- ----- RESID 46 (N): 0.379 -0.042 -0.877 0.958 -0.289 ----- RESID 47 (L): -0.998 0.171 -0.260 -0.643 -1.268 ----- RESID 48 (Y): -0.004 0.320 0.137 0.491 1.490 ----- RESID 49 (R): -3.193 -0.468 0.164 -1.075 0.597 ----- RESID 50 (V): 3.328 0.024 -0.831 -0.544 -2.517 ----- RESID 51 (E): -2.311 0.149 0.177 -1.440 0.743 ----- RESID 52 (G): -2.827 ----- -2.090 -0.603 ----- ----- RESID 53 (I): -2.110 0.174 1.164 -2.604 -1.258 ----- RESID 54 (I): -0.127 -0.014 ----- -3.153 -0.033 ----- RESID 55 (P): ----- ----- -1.935 -0.881 -3.045 ----- RESID 56 (E): 4.130 0.031 -0.748 -0.400 1.109 ----- RESID 57 (S): 5.108 -1.160 ----- 0.731 -0.636 ----- RESID 58 (P): ----- ----- 2.127 0.246 -1.118 ----- RESID 59 (A): -0.122 0.314 0.183 0.884 -0.539 ----- RESID 60 (K): -0.268 -0.369 0.145 -0.184 -0.482 ----- RESID 61 (L): 0.767 -0.053 -0.753 -1.486 -0.808 ----- RESID 62 (S): 0.776 -0.046 -0.067 1.056 0.756 ----- RESID 63 (D): 0.110 -0.102 -0.018 1.429 0.169 ----- RESID 64 (F): 0.887 -0.358 -0.672 1.076 0.512 ----- RESID 65 (L): 0.085 -0.142 0.310 1.816 1.806 ----- RESID 66 (Y): -0.029 0.369 0.356 -0.844 2.631 ----- RESID 67 (Q): 2.825 0.166 1.623 -2.452 1.402 ----- RESID 68 (T): -3.720 0.254 2.985 1.108 -0.037 ----- RESID 69 (G): 0.551 ----- 1.399 2.192 ----- ----- RESID 70 (D): 0.260 0.592 0.054 -1.759 1.339 ----- RESID 71 (R): 4.370 2.485 -0.086 -0.987 0.533 ----- RESID 72 (I): -3.401 -0.031 0.045 -0.674 0.175 ----- RESID 73 (T): 0.772 -0.065 -0.253 -0.324 -0.752 ----- RESID 74 (W): -3.816 -0.058 -0.101 -1.257 0.675 ----- RESID 75 (D): 0.135 -0.279 -1.134 -2.907 -5.216 ----- RESID 76 (K): 0.525 -0.286 -0.378 -1.262 -2.028 ----- RESID 77 (S): 0.979 -0.312 -0.009 2.222 -0.323 ----- RESID 78 (L): -0.628 -0.225 -1.211 -0.641 -0.762 ----- RESID 79 (Q): -0.147 -0.108 0.571 0.449 -0.385 ----- RESID 80 (V): -1.568 -0.302 -0.639 0.416 2.845 ----- RESID 81 (Y): 4.433 0.098 -2.015 3.023 -1.181 ----- RESID 82 (N): 0.425 0.230 0.048 -2.440 -0.952 ----- RESID 83 (M): -1.052 0.066 -2.146 0.596 -0.356 ----- RESID 84 (V): -4.529 0.360 -0.970 -3.420 0.094 ----- RESID 85 (H): -0.694 -0.250 -1.053 1.790 1.091 ----- RESID 86 (R): 3.301 -0.124 -1.592 0.632 -0.600 ----- RESID 87 (I): 6.096 -0.186 -0.659 1.139 0.310 ----- RESID 88 (D): -3.175 -0.168 ----- 0.560 -3.059 ----- RESID 89 (S): ----- -0.301 0.891 1.359 -0.188 ----- RESID 90 (D): 3.154 0.090 0.877 1.187 1.279 ----- RESID 91 (T): -1.726 0.826 1.624 -0.370 -1.542 ----- RESID 92 (F): -1.085 -0.048 -3.365 0.001 -2.936 ----- RESID 93 (I): 0.370 0.113 -0.224 -2.166 -4.312 ----- RESID 94 (C): 3.456 -0.254 -2.171 -1.860 2.183 ----- RESID 95 (H): 1.023 0.143 -1.154 -2.146 5.116 ----- RESID 96 (T): 0.345 -0.131 0.385 -0.546 0.795 ----- RESID 97 (I): -4.338 0.378 0.815 0.675 3.559 ----- RESID 98 (T): -4.864 -0.206 -0.111 0.678 -0.145 ----- RESID 99 (Q): -8.540 -0.255 0.288 0.821 -1.875 ----- RESID 100 (S): -1.472 -0.447 0.402 0.456 1.720 ----- RESID 101 (F): -5.607 0.303 2.076 -1.684 1.853 ----- RESID 102 (A): -6.296 0.120 2.534 0.567 -1.205 ----- RESID 103 (V): 3.448 0.089 -0.815 -1.618 0.258 ----- RESID 104 (G): 4.105 ----- -0.777 -0.015 ----- ----- RESID 105 (S): -0.858 -0.335 0.022 -0.290 -0.785 ----- RESID 106 (I): 1.362 -0.072 0.209 0.549 -3.068 ----- RESID 107 (S): 1.419 -0.272 ----- 1.465 -0.929 ----- RESID 108 (P): ----- 0.020 -5.904 0.820 -0.728 ----- RESID 109 (R): 2.233 -0.791 1.324 -1.995 1.331 ----- RESID 110 (D): -5.633 0.555 -1.445 -3.415 1.258 ----- RESID 111 (F): -12.704 -0.126 1.722 -0.479 1.566 ----- RESID 112 (I): -4.496 0.104 -0.191 -1.587 -0.451 ----- RESID 113 (D): -2.137 0.632 -1.530 -1.435 2.595 ----- RESID 114 (L): -3.984 -0.203 -0.962 -1.434 0.954 ----- RESID 115 (V): 3.102 -0.430 0.076 1.775 -1.863 ----- RESID 116 (Y): -3.382 0.578 -0.616 -1.669 1.434 ----- RESID 117 (I): -4.441 0.228 ----- -3.466 3.128 ----- RESID 118 (K): ----- -0.840 -1.601 -0.781 -0.150 ----- RESID 119 (R): 0.080 -0.689 0.235 0.296 -1.091 ----- RESID 120 (Y): -2.954 0.078 0.123 -0.850 1.467 ----- RESID 121 (E): -7.924 0.187 -0.522 -1.219 1.341 ----- RESID 122 (G): -1.687 ----- 0.993 0.078 ----- ----- RESID 123 (N): -4.915 -0.540 -2.013 0.148 -4.290 ----- RESID 124 (M): -3.098 0.029 -0.065 -2.002 -2.786 ----- RESID 125 (N): 1.238 0.281 -0.717 -1.561 2.970 ----- RESID 126 (I): -3.107 0.453 2.090 0.801 -0.583 ----- RESID 127 (I): 5.797 0.053 -0.132 0.555 -0.054 ----- RESID 128 (S): -0.773 0.923 -1.381 -1.332 2.083 ----- RESID 129 (S): 1.602 0.909 0.224 -2.086 0.640 ----- RESID 130 (K): -9.097 -0.763 -1.183 0.618 -0.275 ----- RESID 131 (S): -1.529 -0.056 -2.128 0.450 1.379 ----- RESID 132 (V): -13.484 0.428 -1.064 -2.437 1.504 ----- RESID 133 (D): -8.614 -0.189 -0.293 0.710 1.953 ----- RESID 134 (F): 4.757 0.099 ----- 0.170 4.261 ----- RESID 135 (P): ----- -0.149 -0.702 1.118 -0.335 ----- RESID 136 (E): -2.650 -0.197 -0.217 1.136 -0.163 ----- RESID 137 (Y): 0.250 -0.020 ----- -0.322 -0.614 ----- RESID 139 (P): ----- -0.321 -1.110 -0.766 -1.164 ----- RESID 140 (S): 12.024 0.224 1.003 -1.470 2.301 ----- RESID 141 (S): -2.009 -0.663 0.264 -0.386 -0.593 ----- RESID 142 (N): -1.714 -0.558 -0.680 -0.018 -0.833 ----- RESID 143 (Y): -4.945 -0.121 -0.911 -4.009 2.431 ----- RESID 144 (I): 0.132 -0.473 -0.878 1.095 -1.722 ----- RESID 145 (R): -1.986 0.577 -0.257 -3.250 -2.307 ----- RESID 146 (G): 2.252 ----- -2.042 -1.319 ----- ----- RESID 147 (Y): -8.328 -0.139 -1.296 1.049 3.742 ----- RESID 148 (N): -0.975 0.013 1.024 2.177 -1.839 ----- RESID 149 (H): 0.178 0.123 ----- 0.162 -1.404 ----- RESID 150 (P): ----- -0.096 -1.167 0.990 -0.102 ----- RESID 151 (C): -0.251 1.273 -0.926 -1.412 -0.875 ----- RESID 152 (G): -2.456 ----- -0.236 0.244 ----- ----- RESID 153 (F): -3.535 0.452 1.083 -1.863 0.202 ----- RESID 154 (V): 1.951 -0.149 1.873 1.815 -3.399 ----- RESID 155 (C): 0.398 -0.429 -0.743 -0.358 -0.513 ----- RESID 156 (S): -5.770 -0.130 ----- 0.961 -0.696 ----- RESID 157 (P): ----- 0.517 0.898 -1.305 -0.153 ----- RESID 158 (M): 0.773 -0.312 -1.087 1.546 -1.184 ----- RESID 159 (E): 7.471 -0.463 1.267 1.171 -0.670 ----- RESID 160 (E): -5.233 -0.572 -0.548 1.639 0.323 ----- RESID 161 (N): -7.364 -0.070 ----- -6.278 1.850 ----- RESID 162 (P): ----- -0.786 -0.834 -0.963 0.126 ----- RESID 163 (A): 0.728 -0.212 0.268 0.098 -3.061 ----- RESID 164 (Y): -0.095 -0.056 1.458 -3.870 -1.640 ----- RESID 165 (S): -4.274 0.191 0.607 1.374 0.455 ----- RESID 166 (K): -1.174 -0.087 -0.498 0.757 -0.241 ----- RESID 167 (L): -0.988 0.456 -0.117 -0.865 0.282 ----- RESID 168 (V): -2.042 -0.458 0.844 -0.093 -2.145 ----- RESID 169 (M): -0.402 0.204 0.328 -2.084 -0.612 ----- RESID 170 (F): 2.388 -0.141 3.036 0.920 -1.008 ----- RESID 171 (V): 10.980 -0.503 -1.035 1.310 0.085 ----- RESID 172 (Q): 10.849 -1.787 -2.147 -0.230 -0.570 ----- RESID 173 (T): 3.041 -0.811 -3.584 -0.632 2.297 ----- RESID 174 (E): 3.825 0.730 -1.416 -2.546 0.574 ----- RESID 175 (M): 11.276 1.116 1.261 -1.026 0.926 ----- RESID 176 (R): -5.134 0.017 -0.756 -1.271 -1.334 ----- RESID 177 (G): 1.437 ----- ----- 1.333 ----- ----- RESID 178 (K): ----- 0.209 0.402 -1.443 0.277 ----- RESID 179 (L): -1.894 -0.629 -0.949 0.818 0.287 ----- RESID 180 (S): 6.826 0.011 ----- -0.360 -0.625 ----- RESID 182 (S): ----- -0.440 1.058 0.420 0.009 ----- RESID 183 (I): 3.212 -0.130 1.663 1.231 -1.103 ----- RESID 184 (I): 1.494 -0.132 0.116 -1.109 -0.576 ----- RESID 185 (E): -1.344 -0.082 -0.055 -0.926 0.133 ----- RESID 186 (K): -1.984 -0.094 0.029 -0.208 0.267 ----- RESID 187 (T): -2.695 -0.392 -0.682 -0.884 0.473 ----- RESID 188 (M): 0.073 -0.314 ----- -1.768 -1.836 ----- RESID 189 (P): ----- 0.494 -0.662 1.456 -0.388 ----- RESID 190 (S): -2.580 -0.396 0.296 0.396 -0.806 ----- RESID 191 (N): 0.897 -0.026 1.873 0.960 -1.813 ----- RESID 192 (L): 1.476 -0.188 -0.556 -0.720 -2.380 ----- RESID 193 (V): 4.186 -0.237 -0.239 0.845 0.192 ----- RESID 194 (N): -4.542 -0.168 -0.952 -0.106 -0.439 ----- RESID 195 (F): 0.044 -0.263 -1.950 1.166 -0.774 ----- RESID 196 (I): -1.214 -0.452 0.525 -2.326 -3.490 ----- RESID 197 (L): -2.753 -0.079 1.234 -0.411 -1.543 ----- RESID 198 (N): 1.713 0.010 0.515 -1.629 -1.405 ----- RESID 199 (A): 3.033 -0.181 -0.882 -0.063 -2.597 ----- RESID 200 (K): -1.836 -0.517 -0.567 0.922 -0.301 ----- RESID 201 (D): -0.429 -0.102 0.754 0.056 -0.564 ----- RESID 202 (G): 1.761 ----- 0.405 0.576 ----- ----- RESID 203 (I): 1.262 -0.989 -0.372 0.231 -1.710 ----- RESID 204 (K): 3.168 -0.272 -1.072 -0.864 -0.761 ----- RESID 205 (A): -2.586 -0.066 -1.271 -1.978 0.247 ----- RESID 206 (H): 3.084 -0.295 -1.866 -1.895 0.085 ----- RESID 207 (R): 4.282 -0.328 -0.066 -1.279 -1.461 ----- RESID 208 (T): -0.970 -0.087 ----- -1.186 0.642 ----- RESID 209 (P): ----- ----- 0.094 -0.143 1.945 ----- RESID 210 (S): 0.024 -0.048 -1.702 -2.689 0.083 ----- RESID 211 (R): 2.046 -0.060 -1.095 -1.905 0.503 ----- RESID 212 (R): 2.507 -0.003 -0.639 -2.371 0.411 ----- RESID 213 (G): 3.373 ----- -1.108 -0.414 ----- ----- RESID 214 (F): -2.244 -0.097 ----- -0.274 1.465 ----- RESID 216 (H): ----- ----- -0.022 -0.122 1.188 ----- RESID 217 (N): 2.411 0.013 1.231 0.433 1.923 ----- RESID 218 (S): -2.367 -0.303 ----- 0.472 -0.598 ----- DATA CS_STAT_INFO N RMS: 3.873 ppm Count: 198 Average Difference: 0.150 +/- 3.880 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 207 Average Difference: 0.065 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 197 Average Difference: 0.141 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 214 Average Difference: 0.344 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 1.677 ppm Count: 202 Average Difference: 0.236 +/- 1.665 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.333 122.333 123.104 -0.771 RESID 2 (D): HA 4.146 4.146 4.559 -0.413 RESID 2 (D): C 176.296 176.296 177.907 -1.611 RESID 2 (D): CA 52.151 52.151 56.356 -4.205 RESID 2 (D): CB 39.756 39.756 40.933 -1.177 RESID 3 (F): N 120.769 120.769 119.675 1.094 RESID 3 (F): HA 4.317 4.317 4.266 0.051 RESID 3 (F): C 177.588 177.588 177.726 -0.138 RESID 3 (F): CA 60.179 60.179 60.939 -0.760 RESID 3 (F): CB 38.549 38.549 38.423 0.126 RESID 4 (K): N 118.096 118.096 120.271 -2.175 RESID 4 (K): HA 3.788 3.788 4.005 -0.217 RESID 4 (K): C 178.538 178.538 178.355 0.183 RESID 4 (K): CA 59.115 59.115 59.032 0.083 RESID 4 (K): CB 30.555 30.555 31.606 -1.051 RESID 5 (A): N 121.928 121.928 121.232 0.696 RESID 5 (A): HA 4.018 4.018 4.041 -0.023 RESID 5 (A): C 180.822 180.822 180.157 0.665 RESID 5 (A): CA 54.422 54.422 55.167 -0.745 RESID 5 (A): CB 17.757 17.757 18.006 -0.249 RESID 6 (I): N 119.096 119.096 113.862 5.234 RESID 6 (I): HA 3.618 3.618 3.898 -0.280 RESID 6 (I): C 179.333 179.333 177.790 1.543 RESID 6 (I): CA 64.694 64.694 63.773 0.921 RESID 6 (I): CB 37.945 37.945 36.970 0.975 RESID 7 (A): N 125.217 125.217 124.130 1.087 RESID 7 (A): HA 3.703 3.703 3.320 0.383 RESID 7 (A): C 179.191 179.191 179.162 0.029 RESID 7 (A): CA 54.860 54.860 54.761 0.099 RESID 7 (A): CB 15.957 15.957 18.608 -2.651 RESID 8 (Q): N 115.811 115.811 118.107 -2.296 RESID 8 (Q): HA 3.837 3.837 3.882 -0.045 RESID 8 (Q): C 178.863 178.863 178.333 0.530 RESID 8 (Q): CA 58.629 58.629 58.919 -0.290 RESID 8 (Q): CB 27.625 27.625 28.307 -0.682 RESID 9 (Q): N 119.722 119.722 116.949 2.773 RESID 9 (Q): HA 3.991 3.991 4.324 -0.333 RESID 9 (Q): C 179.015 179.015 177.823 1.192 RESID 9 (Q): CA 58.499 58.499 57.300 1.199 RESID 9 (Q): CB 27.823 27.823 28.823 -1.000 RESID 10 (T): N 117.989 117.989 115.855 2.134 RESID 10 (T): HA 3.624 3.624 4.170 -0.546 RESID 10 (T): C 175.424 175.424 175.669 -0.245 RESID 10 (T): CA 66.689 66.689 64.994 1.695 RESID 10 (T): CB 67.309 67.309 68.847 -1.538 RESID 11 (A): N 124.197 124.197 123.842 0.355 RESID 11 (A): HA 3.954 3.954 4.205 -0.251 RESID 11 (A): C 180.261 180.261 179.151 1.110 RESID 11 (A): CA 55.441 55.441 56.080 -0.639 RESID 11 (A): CB 17.787 17.787 18.595 -0.807 RESID 12 (Q): N 116.534 116.534 114.359 2.175 RESID 12 (Q): HA 3.894 3.894 4.350 -0.456 RESID 12 (Q): C 178.687 178.687 177.125 1.562 RESID 12 (Q): CA 58.094 58.094 57.661 0.433 RESID 12 (Q): CB 27.890 27.890 28.220 -0.330 RESID 13 (E): N 121.695 121.695 121.223 0.472 RESID 13 (E): HA 3.652 3.652 4.346 -0.694 RESID 13 (E): C 178.191 178.191 179.312 -1.121 RESID 13 (E): CA 58.995 58.995 58.399 0.596 RESID 13 (E): CB 28.219 28.219 29.735 -1.516 RESID 14 (V): N 119.210 119.210 121.583 -2.373 RESID 14 (V): HA 2.817 2.817 4.340 -1.523 RESID 14 (V): C 177.157 177.157 178.576 -1.419 RESID 14 (V): CA 65.978 65.978 65.529 0.449 RESID 14 (V): CB 30.934 30.934 32.321 -1.387 RESID 15 (L): N 121.125 121.125 121.513 -0.388 RESID 15 (L): HA 3.663 3.663 4.213 -0.550 RESID 15 (L): C 179.097 179.097 178.608 0.489 RESID 15 (L): CA 57.935 57.935 57.422 0.513 RESID 15 (L): CB 40.898 40.898 41.624 -0.726 RESID 16 (G): N 104.873 104.873 106.721 -1.848 RESID 16 (G): C 177.490 177.490 175.203 2.287 RESID 16 (G): CA 46.669 46.669 46.610 0.059 RESID 17 (Y): N 122.752 122.752 117.489 5.263 RESID 17 (Y): HA 4.587 4.587 4.401 0.186 RESID 17 (Y): C 178.789 178.789 175.821 2.968 RESID 17 (Y): CA 56.815 56.815 58.716 -1.901 RESID 17 (Y): CB 34.182 34.182 38.351 -4.169 RESID 18 (N): N 115.698 115.698 118.079 -2.381 RESID 18 (N): HA 4.481 4.481 4.780 -0.299 RESID 18 (N): C 175.851 175.851 175.976 -0.125 RESID 18 (N): CA 55.948 55.948 54.559 1.389 RESID 18 (N): CB 39.822 39.822 38.833 0.989 RESID 19 (R): N 114.982 114.982 117.424 -2.442 RESID 19 (R): HA 4.146 4.146 4.451 -0.305 RESID 19 (R): C 175.244 175.244 174.911 0.333 RESID 19 (R): CA 55.981 55.981 55.781 0.200 RESID 19 (R): CB 30.491 30.491 30.763 -0.272 RESID 20 (D): N 120.303 120.303 121.335 -1.032 RESID 20 (D): HA 4.684 4.684 4.436 0.248 RESID 20 (D): C 176.870 176.870 174.693 2.177 RESID 20 (D): CA 52.969 52.969 53.718 -0.749 RESID 20 (D): CB 39.905 39.905 40.983 -1.078 RESID 21 (T): N 116.502 116.502 116.210 0.292 RESID 21 (T): HA 4.667 4.667 3.831 0.836 RESID 21 (T): C 175.068 175.068 173.396 1.672 RESID 21 (T): CA 61.135 61.135 60.836 0.299 RESID 21 (T): CB 68.622 68.622 69.091 -0.469 RESID 22 (S): N 119.005 119.005 120.351 -1.346 RESID 22 (S): HA 4.865 4.865 4.481 0.384 RESID 22 (S): C 173.891 173.891 174.268 -0.377 RESID 22 (S): CA 57.432 57.432 58.291 -0.859 RESID 22 (S): CB 65.304 65.304 64.076 1.228 RESID 23 (G): N 109.247 109.247 109.419 -0.172 RESID 23 (G): C 174.150 174.150 172.969 1.181 RESID 23 (G): CA 45.737 45.737 45.289 0.448 RESID 24 (W): N 120.504 120.504 120.247 0.257 RESID 24 (W): HA 4.270 4.270 5.443 -1.173 RESID 24 (W): C 176.024 176.024 174.196 1.828 RESID 24 (W): CA 56.522 56.522 52.793 3.729 RESID 24 (W): CB 29.949 29.949 31.649 -1.700 RESID 25 (K): N 124.399 124.399 118.659 5.740 RESID 25 (K): HA 4.502 4.502 4.538 -0.036 RESID 25 (K): C 176.084 176.084 174.506 1.578 RESID 25 (K): CA 54.223 54.223 56.081 -1.859 RESID 25 (K): CB 33.853 33.853 36.134 -2.281 RESID 26 (V): N 126.821 126.821 123.089 3.732 RESID 26 (V): HA 3.973 3.973 4.239 -0.266 RESID 26 (V): C 176.604 176.604 175.496 1.108 RESID 26 (V): CA 64.412 64.412 62.995 1.417 RESID 26 (V): CB 31.115 31.115 31.736 -0.621 RESID 27 (V): N 124.356 124.356 126.811 -2.455 RESID 27 (V): HA 4.462 4.462 4.275 0.187 RESID 27 (V): C 175.963 175.963 175.359 0.604 RESID 27 (V): CA 61.863 61.863 62.343 -0.480 RESID 27 (V): CB 33.011 33.011 32.900 0.111 RESID 28 (K): N 120.454 120.454 120.827 -0.373 RESID 28 (K): HA 4.407 4.407 4.573 -0.166 RESID 28 (K): C 173.212 173.212 174.200 -0.988 RESID 28 (K): CA 56.598 56.598 55.783 0.815 RESID 28 (K): CB 35.983 35.983 34.214 1.769 RESID 29 (T): N 120.504 120.504 117.601 2.903 RESID 29 (T): HA 5.244 5.244 5.106 0.138 RESID 29 (T): C 174.018 174.018 173.943 0.075 RESID 29 (T): CA 59.868 59.868 60.246 -0.378 RESID 29 (T): CB 70.256 70.256 71.039 -0.783 RESID 30 (S): N 120.172 120.172 121.611 -1.439 RESID 30 (S): HA 4.659 4.659 4.505 0.154 RESID 30 (S): C 173.559 173.559 175.022 -1.463 RESID 30 (S): CA 57.151 57.151 60.411 -3.260 RESID 30 (S): CB 64.401 64.401 63.907 0.493 RESID 31 (K): N 124.389 124.389 118.294 6.095 RESID 31 (K): HA 4.402 4.402 4.524 -0.122 RESID 31 (K): CA 57.077 57.077 56.743 0.334 RESID 31 (K): CB 29.046 29.046 32.424 -3.378 RESID 32 (K): HA 3.746 3.746 4.281 -0.535 RESID 32 (K): C 175.741 175.741 174.032 1.709 RESID 32 (K): CA 57.253 57.253 57.070 0.183 RESID 32 (K): CB 29.089 29.089 33.917 -4.828 RESID 33 (I): N 124.429 124.429 113.961 10.468 RESID 33 (I): HA 4.664 4.664 4.804 -0.140 RESID 33 (I): C 175.558 175.558 174.069 1.489 RESID 33 (I): CA 59.961 59.961 59.184 0.777 RESID 33 (I): CB 38.530 38.530 40.743 -2.213 RESID 34 (T): N 120.542 120.542 118.629 1.913 RESID 34 (T): HA 4.946 4.946 4.525 0.421 RESID 34 (T): C 173.716 173.716 173.616 0.100 RESID 34 (T): CA 61.772 61.772 62.060 -0.288 RESID 34 (T): CB 70.808 70.808 69.777 1.031 RESID 35 (V): N 127.355 127.355 129.290 -1.935 RESID 35 (V): HA 4.914 4.914 4.611 0.303 RESID 35 (V): C 174.900 174.900 175.217 -0.317 RESID 35 (V): CA 60.669 60.669 60.496 0.173 RESID 35 (V): CB 33.014 33.014 30.987 2.027 RESID 36 (S): N 123.669 123.669 123.042 0.627 RESID 36 (S): HA 5.852 5.852 4.660 1.192 RESID 36 (S): C 172.609 172.609 173.473 -0.864 RESID 36 (S): CA 56.620 56.620 56.465 0.155 RESID 36 (S): CB 66.104 66.104 63.047 3.057 RESID 37 (S): N 115.683 115.683 120.964 -5.281 RESID 37 (S): HA 5.822 5.822 5.210 0.612 RESID 37 (S): C 173.183 173.183 173.807 -0.624 RESID 37 (S): CA 56.845 56.845 56.370 0.475 RESID 37 (S): CB 67.888 67.888 64.190 3.698 RESID 38 (K): N 117.976 117.976 129.321 -11.345 RESID 38 (K): HA 4.290 4.290 4.697 -0.407 RESID 38 (K): C 173.875 173.875 174.586 -0.711 RESID 38 (K): CA 54.917 54.917 55.992 -1.075 RESID 38 (K): CB 34.697 34.697 34.619 0.078 RESID 39 (A): N 122.788 122.788 119.347 3.441 RESID 39 (A): HA 4.139 4.139 4.566 -0.426 RESID 39 (A): C 178.207 178.207 175.181 3.026 RESID 39 (A): CA 52.492 52.492 51.951 0.541 RESID 39 (A): CB 17.512 17.512 20.917 -3.405 RESID 40 (S): N 115.317 115.317 115.533 -0.216 RESID 40 (S): HA 3.991 3.991 4.804 -0.813 RESID 40 (S): C 175.788 175.788 174.785 1.003 RESID 40 (S): CA 57.766 57.766 58.572 -0.806 RESID 40 (S): CB 62.928 62.928 66.116 -3.188 RESID 41 (R): N 124.352 124.352 118.875 5.477 RESID 41 (R): HA 4.332 4.332 4.003 0.329 RESID 41 (R): C 176.820 176.820 176.241 0.579 RESID 41 (R): CA 55.609 55.609 57.540 -1.931 RESID 41 (R): CB 29.732 29.732 28.124 1.608 RESID 42 (K): N 117.484 117.484 118.149 -0.665 RESID 42 (K): HA 4.138 4.138 4.166 -0.028 RESID 42 (K): C 174.695 174.695 175.778 -1.083 RESID 42 (K): CA 54.752 54.752 58.107 -3.355 RESID 42 (K): CB 32.317 32.317 31.859 0.458 RESID 43 (F): N 115.567 115.567 115.477 0.090 RESID 43 (F): HA 4.480 4.480 4.597 -0.117 RESID 43 (F): C 172.238 172.238 174.837 -2.599 RESID 43 (F): CA 54.147 54.147 58.869 -4.722 RESID 43 (F): CB 38.506 38.506 39.046 -0.540 RESID 44 (H): N 118.366 118.366 120.438 -2.072 RESID 44 (H): HA 4.657 4.657 5.063 -0.406 RESID 44 (H): C 173.209 173.209 176.347 -3.138 RESID 44 (H): CA 54.180 54.180 55.501 -1.321 RESID 44 (H): CB 27.387 27.387 29.928 -2.541 RESID 45 (G): N 113.131 113.131 109.959 3.172 RESID 45 (G): C 170.998 170.998 174.422 -3.424 RESID 45 (G): CA 44.204 44.204 46.481 -2.277 RESID 46 (N): N 117.871 117.871 119.565 -1.694 RESID 46 (N): HA 4.936 4.936 4.992 -0.056 RESID 46 (N): C 172.941 172.941 173.584 -0.643 RESID 46 (N): CA 52.825 52.825 52.191 0.634 RESID 46 (N): CB 40.700 40.700 40.618 0.082 RESID 47 (L): N 122.499 122.499 119.571 2.928 RESID 47 (L): HA 4.798 4.798 4.793 0.005 RESID 47 (L): C 174.649 174.649 174.351 0.298 RESID 47 (L): CA 53.634 53.634 54.045 -0.411 RESID 47 (L): CB 42.959 42.959 45.801 -2.842 RESID 48 (Y): N 123.099 123.099 121.949 1.150 RESID 48 (Y): HA 5.307 5.307 5.233 0.074 RESID 48 (Y): C 174.407 174.407 174.210 0.197 RESID 48 (Y): CA 57.407 57.407 56.680 0.727 RESID 48 (Y): CB 42.205 42.205 42.034 0.171 RESID 49 (R): N 121.786 121.786 124.553 -2.767 RESID 49 (R): HA 4.892 4.892 5.307 -0.415 RESID 49 (R): C 174.594 174.594 174.392 0.202 RESID 49 (R): CA 53.395 53.395 54.492 -1.097 RESID 49 (R): CB 33.130 33.130 33.592 -0.462 RESID 50 (V): N 129.112 129.112 123.356 5.756 RESID 50 (V): HA 5.176 5.176 4.588 0.588 RESID 50 (V): C 173.153 173.153 175.087 -1.934 RESID 50 (V): CA 59.039 59.039 60.839 -1.800 RESID 50 (V): CB 33.643 33.643 33.177 0.466 RESID 51 (E): N 125.509 125.509 123.975 1.534 RESID 51 (E): HA 5.616 5.616 4.972 0.644 RESID 51 (E): C 174.947 174.947 175.222 -0.275 RESID 51 (E): CA 53.530 53.530 55.599 -2.069 RESID 51 (E): CB 34.069 34.069 32.619 1.450 RESID 52 (G): N 108.717 108.717 112.628 -3.911 RESID 52 (G): C 170.020 170.020 172.329 -2.309 RESID 52 (G): CA 44.267 44.267 44.490 -0.223 RESID 53 (I): N 119.599 119.599 125.092 -5.493 RESID 53 (I): HA 4.916 4.916 4.888 0.028 RESID 53 (I): C 176.261 176.261 175.702 0.559 RESID 53 (I): CA 58.666 58.666 61.548 -2.882 RESID 53 (I): CB 38.514 38.514 38.878 -0.364 RESID 54 (I): N 126.831 126.831 128.715 -1.884 RESID 54 (I): HA 4.562 4.562 4.426 0.136 RESID 54 (I): CA 54.774 54.774 58.238 -3.464 RESID 54 (I): CB 39.352 39.352 39.197 0.155 RESID 55 (P): C 173.631 173.631 175.816 -2.185 RESID 55 (P): CA 62.024 62.024 62.660 -0.636 RESID 55 (P): CB 26.734 26.734 30.215 -3.481 RESID 56 (E): N 122.765 122.765 120.503 2.262 RESID 56 (E): HA 4.528 4.528 4.453 0.075 RESID 56 (E): C 174.166 174.166 174.688 -0.522 RESID 56 (E): CA 53.885 53.885 54.203 -0.318 RESID 56 (E): CB 33.707 33.707 32.460 1.247 RESID 57 (S): N 119.748 119.748 115.966 3.782 RESID 57 (S): HA 4.144 4.144 5.233 -1.089 RESID 57 (S): CA 56.583 56.583 55.648 0.935 RESID 57 (S): CB 62.633 62.633 62.906 -0.273 RESID 58 (P): C 179.614 179.614 178.028 1.586 RESID 58 (P): CA 65.360 65.360 65.225 0.135 RESID 58 (P): CB 30.461 30.461 31.533 -1.072 RESID 59 (A): N 120.864 120.864 121.716 -0.852 RESID 59 (A): HA 4.519 4.519 4.181 0.338 RESID 59 (A): C 179.421 179.421 179.536 -0.115 RESID 59 (A): CA 54.970 54.970 54.657 0.313 RESID 59 (A): CB 18.206 18.206 18.391 -0.185 RESID 60 (K): N 119.663 119.663 119.569 0.094 RESID 60 (K): HA 3.876 3.876 4.167 -0.291 RESID 60 (K): C 179.075 179.075 178.994 0.081 RESID 60 (K): CA 58.527 58.527 58.601 -0.074 RESID 60 (K): CB 31.790 31.790 32.110 -0.320 RESID 61 (L): N 120.274 120.274 120.049 0.225 RESID 61 (L): HA 4.395 4.395 4.610 -0.215 RESID 61 (L): C 177.429 177.429 178.569 -1.140 RESID 61 (L): CA 56.969 56.969 58.706 -1.737 RESID 61 (L): CB 41.168 41.168 41.879 -0.711 RESID 62 (S): N 112.635 112.635 112.334 0.301 RESID 62 (S): HA 3.967 3.967 4.202 -0.235 RESID 62 (S): C 175.145 175.145 175.282 -0.137 RESID 62 (S): CA 61.731 61.731 60.650 1.081 RESID 62 (S): CB 63.288 63.288 62.893 0.395 RESID 63 (D): N 121.374 121.374 119.871 1.503 RESID 63 (D): HA 4.393 4.393 4.512 -0.119 RESID 63 (D): C 177.564 177.564 177.799 -0.235 RESID 63 (D): CA 57.802 57.802 56.829 0.973 RESID 63 (D): CB 41.339 41.339 41.452 -0.113 RESID 64 (F): N 119.423 119.423 117.444 1.979 RESID 64 (F): HA 3.864 3.864 4.068 -0.204 RESID 64 (F): C 176.624 176.624 177.073 -0.449 RESID 64 (F): CA 60.486 60.486 59.403 1.083 RESID 64 (F): CB 39.444 39.444 39.032 0.412 RESID 65 (L): N 115.895 115.895 116.574 -0.679 RESID 65 (L): HA 3.881 3.881 4.113 -0.232 RESID 65 (L): C 177.118 177.118 176.945 0.173 RESID 65 (L): CA 55.675 55.675 53.184 2.491 RESID 65 (L): CB 42.014 42.014 39.260 2.754 RESID 66 (Y): N 120.553 120.553 121.848 -1.295 RESID 66 (Y): HA 4.283 4.283 3.765 0.518 RESID 66 (Y): C 176.452 176.452 175.959 0.493 RESID 66 (Y): CA 59.331 59.331 61.538 -2.207 RESID 66 (Y): CB 40.722 40.722 38.653 2.069 RESID 67 (Q): N 115.881 115.881 112.986 2.895 RESID 67 (Q): HA 3.934 3.934 3.906 0.028 RESID 67 (Q): C 177.130 177.130 174.007 3.123 RESID 67 (Q): CA 55.503 55.503 55.906 -0.403 RESID 67 (Q): CB 27.959 27.959 29.130 -1.171 RESID 68 (T): N 110.296 110.296 113.021 -2.725 RESID 68 (T): HA 4.292 4.292 4.260 0.032 RESID 68 (T): C 177.759 177.759 175.564 2.195 RESID 68 (T): CA 62.585 62.585 60.834 1.751 RESID 68 (T): CB 68.860 68.860 68.369 0.491 RESID 69 (G): N 109.779 109.779 109.671 0.108 RESID 69 (G): C 174.517 174.517 174.868 -0.351 RESID 69 (G): CA 47.352 47.352 45.871 1.481 RESID 70 (D): N 117.895 117.895 116.954 0.941 RESID 70 (D): HA 4.838 4.838 4.510 0.328 RESID 70 (D): C 176.997 176.997 177.010 -0.013 RESID 70 (D): CA 53.570 53.570 55.065 -1.494 RESID 70 (D): CB 41.634 41.634 40.204 1.430 RESID 71 (R): N 122.868 122.868 119.072 3.796 RESID 71 (R): HA 4.875 4.875 2.808 2.067 RESID 71 (R): C 176.407 176.407 176.663 -0.256 RESID 71 (R): CA 57.751 57.751 58.544 -0.793 RESID 71 (R): CB 29.873 29.873 29.201 0.672 RESID 72 (I): N 108.545 108.545 112.757 -4.212 RESID 72 (I): HA 3.631 3.631 3.863 -0.232 RESID 72 (I): C 176.399 176.399 175.874 0.525 RESID 72 (I): CA 61.770 61.770 61.936 -0.166 RESID 72 (I): CB 36.540 36.540 36.399 0.141 RESID 73 (T): N 114.002 114.002 114.761 -0.759 RESID 73 (T): HA 3.919 3.919 4.277 -0.358 RESID 73 (T): C 174.606 174.606 175.720 -1.114 RESID 73 (T): CA 64.444 64.444 65.074 -0.630 RESID 73 (T): CB 68.375 68.375 69.735 -1.360 RESID 74 (W): N 114.518 114.518 117.904 -3.386 RESID 74 (W): HA 4.808 4.808 5.232 -0.424 RESID 74 (W): C 175.546 175.546 175.460 0.086 RESID 74 (W): CA 54.686 54.686 56.104 -1.418 RESID 74 (W): CB 30.692 30.692 29.622 1.070 RESID 75 (D): N 123.005 123.005 122.817 0.188 RESID 75 (D): HA 4.153 4.153 4.780 -0.627 RESID 75 (D): C 175.117 175.117 176.355 -1.238 RESID 75 (D): CA 52.234 52.234 54.582 -2.348 RESID 75 (D): CB 37.218 37.218 42.542 -5.324 RESID 76 (K): N 120.168 120.168 118.845 1.323 RESID 76 (K): HA 4.135 4.135 4.386 -0.251 RESID 76 (K): C 176.794 176.794 176.475 0.319 RESID 76 (K): CA 55.499 55.499 56.787 -1.288 RESID 76 (K): CB 31.013 31.013 33.053 -2.041 RESID 77 (S): N 114.046 114.046 114.042 0.004 RESID 77 (S): HA 4.265 4.265 4.498 -0.233 RESID 77 (S): C 173.582 173.582 173.545 0.037 RESID 77 (S): CA 59.743 59.743 57.572 2.171 RESID 77 (S): CB 63.740 63.740 64.042 -0.302 RESID 78 (L): N 119.968 119.968 121.012 -1.044 RESID 78 (L): HA 4.667 4.667 4.747 -0.080 RESID 78 (L): C 175.475 175.475 176.170 -0.695 RESID 78 (L): CA 53.478 53.478 54.568 -1.089 RESID 78 (L): CB 44.631 44.631 44.608 0.023 RESID 79 (Q): N 115.931 115.931 117.696 -1.765 RESID 79 (Q): HA 4.392 4.392 4.481 -0.089 RESID 79 (Q): C 175.220 175.220 174.875 0.345 RESID 79 (Q): CA 56.317 56.317 55.790 0.527 RESID 79 (Q): CB 31.409 31.409 32.383 -0.974 RESID 80 (V): N 118.138 118.138 118.082 0.056 RESID 80 (V): HA 3.987 3.987 4.324 -0.337 RESID 80 (V): C 173.205 173.205 173.676 -0.471 RESID 80 (V): CA 61.277 61.277 60.804 0.473 RESID 80 (V): CB 37.170 37.170 35.291 1.879 RESID 81 (Y): N 128.849 128.849 127.625 1.224 RESID 81 (Y): HA 4.662 4.662 5.327 -0.665 RESID 81 (Y): C 172.310 172.310 174.350 -2.040 RESID 81 (Y): CA 58.316 58.316 56.289 2.027 RESID 81 (Y): CB 38.789 38.789 41.877 -3.088 RESID 82 (N): N 121.701 121.701 122.997 -1.296 RESID 82 (N): HA 5.040 5.040 4.842 0.198 RESID 82 (N): C 173.823 173.823 173.013 0.810 RESID 82 (N): CA 50.592 50.592 52.719 -2.127 RESID 82 (N): CB 41.113 41.113 42.482 -1.369 RESID 83 (M): N 124.666 124.666 124.035 0.631 RESID 83 (M): HA 4.677 4.677 4.237 0.440 RESID 83 (M): C 175.280 175.280 176.384 -1.104 RESID 83 (M): CA 55.918 55.918 55.915 0.003 RESID 83 (M): CB 31.103 31.103 31.953 -0.849 RESID 84 (V): N 120.486 120.486 123.679 -3.193 RESID 84 (V): HA 4.378 4.378 3.963 0.415 RESID 84 (V): C 175.646 175.646 176.324 -0.678 RESID 84 (V): CA 61.463 61.463 63.994 -2.531 RESID 84 (V): CB 32.106 32.106 32.305 -0.199 RESID 85 (H): N 119.123 119.123 120.139 -1.016 RESID 85 (H): HA 4.504 4.504 4.768 -0.264 RESID 85 (H): C 172.377 172.377 173.601 -1.224 RESID 85 (H): CA 56.983 56.983 55.288 1.695 RESID 85 (H): CB 32.759 32.759 31.489 1.270 RESID 86 (R): N 130.951 130.951 127.889 3.062 RESID 86 (R): HA 4.284 4.284 4.478 -0.194 RESID 86 (R): C 174.136 174.136 175.890 -1.754 RESID 86 (R): CA 55.936 55.936 55.172 0.764 RESID 86 (R): CB 29.547 29.547 30.305 -0.758 RESID 87 (I): N 128.363 128.363 122.393 5.970 RESID 87 (I): HA 3.873 3.873 4.052 -0.179 RESID 87 (I): C 175.677 175.677 176.320 -0.643 RESID 87 (I): CA 63.172 63.172 62.020 1.151 RESID 87 (I): CB 38.594 38.594 38.081 0.513 RESID 88 (D): N 116.735 116.735 120.078 -3.343 RESID 88 (D): HA 4.514 4.514 4.652 -0.138 RESID 88 (D): CA 53.431 53.431 52.713 0.718 RESID 88 (D): CB 39.982 39.982 42.995 -3.013 RESID 89 (S): HA 4.165 4.165 4.521 -0.356 RESID 89 (S): C 174.905 174.905 173.293 1.612 RESID 89 (S): CA 61.560 61.560 59.760 1.800 RESID 89 (S): CB 63.238 63.238 63.537 -0.299 RESID 90 (D): N 121.157 121.157 118.120 3.037 RESID 90 (D): HA 4.893 4.893 4.824 0.069 RESID 90 (D): C 174.653 174.653 174.551 0.102 RESID 90 (D): CA 54.794 54.794 54.404 0.390 RESID 90 (D): CB 43.415 43.415 43.116 0.299 RESID 91 (T): N 114.317 114.317 114.517 -0.200 RESID 91 (T): HA 5.866 5.866 5.056 0.810 RESID 91 (T): C 174.424 174.424 172.561 1.863 RESID 91 (T): CA 61.596 61.596 61.924 -0.328 RESID 91 (T): CB 68.970 68.970 70.750 -1.780 RESID 92 (F): N 124.215 124.215 124.554 -0.339 RESID 92 (F): HA 4.934 4.934 4.986 -0.052 RESID 92 (F): C 170.565 170.565 173.998 -3.433 RESID 92 (F): CA 56.119 56.119 55.826 0.293 RESID 92 (F): CB 41.015 41.015 43.316 -2.301 RESID 93 (I): N 118.597 118.597 118.755 -0.158 RESID 93 (I): HA 4.807 4.807 4.682 0.125 RESID 93 (I): C 174.565 174.565 174.722 -0.157 RESID 93 (I): CA 57.936 57.936 59.462 -1.526 RESID 93 (I): CB 36.938 36.938 40.550 -3.612 RESID 94 (C): N 130.103 130.103 125.311 4.792 RESID 94 (C): HA 5.034 5.034 4.791 0.243 RESID 94 (C): C 172.476 172.476 173.870 -1.394 RESID 94 (C): CA 55.248 55.248 56.295 -1.047 RESID 94 (C): CB 31.075 31.075 28.639 2.436 RESID 95 (H): N 128.284 128.284 127.856 0.428 RESID 95 (H): HA 5.569 5.569 5.289 0.280 RESID 95 (H): C 173.386 173.386 174.425 -1.039 RESID 95 (H): CA 52.498 52.498 54.734 -2.236 RESID 95 (H): CB 34.160 34.160 29.182 4.978 RESID 96 (T): N 124.458 124.458 125.507 -1.049 RESID 96 (T): HA 4.827 4.827 4.823 0.004 RESID 96 (T): C 174.121 174.121 173.592 0.529 RESID 96 (T): CA 61.040 61.040 61.595 -0.555 RESID 96 (T): CB 70.662 70.662 70.065 0.597 RESID 97 (I): N 122.996 122.996 129.162 -6.166 RESID 97 (I): HA 4.515 4.515 4.254 0.261 RESID 97 (I): C 177.083 177.083 175.484 1.599 RESID 97 (I): CA 60.245 60.245 59.856 0.389 RESID 97 (I): CB 40.306 40.306 37.015 3.291 RESID 98 (T): N 120.193 120.193 122.976 -2.783 RESID 98 (T): HA 4.638 4.638 4.985 -0.347 RESID 98 (T): C 174.673 174.673 174.316 0.357 RESID 98 (T): CA 62.118 62.118 60.532 1.586 RESID 98 (T): CB 70.283 70.283 70.550 -0.267 RESID 99 (Q): N 116.025 116.025 123.987 -7.962 RESID 99 (Q): HA 4.285 4.285 4.738 -0.453 RESID 99 (Q): C 175.903 175.903 175.781 0.122 RESID 99 (Q): CA 55.308 55.308 54.937 0.371 RESID 99 (Q): CB 28.375 28.375 30.988 -2.613 RESID 100 (S): N 115.526 115.526 118.275 -2.749 RESID 100 (S): HA 4.198 4.198 4.664 -0.466 RESID 100 (S): C 174.014 174.014 174.104 -0.090 RESID 100 (S): CA 58.264 58.264 58.399 -0.135 RESID 100 (S): CB 63.736 63.736 61.767 1.969 RESID 101 (F): N 121.309 121.309 120.437 0.872 RESID 101 (F): HA 4.681 4.681 4.794 -0.113 RESID 101 (F): C 175.259 175.259 175.580 -0.321 RESID 101 (F): CA 56.171 56.171 55.966 0.205 RESID 101 (F): CB 40.649 40.649 39.998 0.651 RESID 102 (A): N 123.242 123.242 122.201 1.041 RESID 102 (A): HA 4.118 4.118 3.997 0.121 RESID 102 (A): C 178.263 178.263 177.387 0.876 RESID 102 (A): CA 52.884 52.884 52.593 0.291 RESID 102 (A): CB 17.814 17.814 17.935 -0.121 RESID 103 (V): N 119.609 119.609 114.179 5.430 RESID 103 (V): HA 3.634 3.634 3.623 0.011 RESID 103 (V): C 176.103 176.103 176.348 -0.245 RESID 103 (V): CA 62.671 62.671 64.473 -1.802 RESID 103 (V): CB 30.424 30.424 31.273 -0.849 RESID 104 (G): N 110.018 110.018 105.116 4.902 RESID 104 (G): C 174.127 174.127 175.212 -1.085 RESID 104 (G): CA 44.724 44.724 44.854 -0.130 RESID 105 (S): N 115.066 115.066 116.671 -1.605 RESID 105 (S): HA 4.143 4.143 4.193 -0.050 RESID 105 (S): C 174.142 174.142 174.899 -0.757 RESID 105 (S): CA 59.031 59.031 61.235 -2.204 RESID 105 (S): CB 62.920 62.920 63.584 -0.664 RESID 106 (I): N 121.510 121.510 122.065 -0.555 RESID 106 (I): HA 4.144 4.144 4.144 0.000 RESID 106 (I): C 175.253 175.253 174.212 1.041 RESID 106 (I): CA 60.849 60.849 59.989 0.861 RESID 106 (I): CB 38.332 38.332 38.073 0.259 RESID 107 (S): N 122.966 122.966 124.120 -1.154 RESID 107 (S): HA 4.490 4.490 4.548 -0.058 RESID 107 (S): CA 57.708 57.708 56.555 1.153 RESID 107 (S): CB 61.737 61.737 62.609 -0.872 RESID 108 (P): HA 4.453 4.453 4.200 0.253 RESID 108 (P): C 170.083 170.083 175.808 -5.725 RESID 108 (P): CA 64.208 64.208 63.808 0.400 RESID 108 (P): CB 31.576 31.576 31.778 -0.202 RESID 109 (R): N 125.119 125.119 123.125 1.994 RESID 109 (R): HA 3.884 3.884 4.533 -0.649 RESID 109 (R): C 175.759 175.759 173.666 2.093 RESID 109 (R): CA 52.507 52.507 54.850 -2.343 RESID 109 (R): CB 35.416 35.416 34.763 0.653 RESID 110 (D): N 116.862 116.862 121.528 -4.666 RESID 110 (D): HA 5.446 5.446 5.093 0.353 RESID 110 (D): C 173.021 173.021 174.671 -1.650 RESID 110 (D): CA 50.665 50.665 52.572 -1.907 RESID 110 (D): CB 45.168 45.168 43.846 1.322 RESID 111 (F): N 113.819 113.819 123.972 -10.153 RESID 111 (F): HA 4.794 4.794 4.744 0.050 RESID 111 (F): C 174.977 174.977 174.946 0.031 RESID 111 (F): CA 56.057 56.057 56.305 -0.248 RESID 111 (F): CB 43.518 43.518 41.273 2.245 RESID 112 (I): N 123.640 123.640 124.492 -0.852 RESID 112 (I): HA 4.963 4.963 4.797 0.166 RESID 112 (I): C 173.909 173.909 174.294 -0.385 RESID 112 (I): CA 57.348 57.348 59.775 -2.427 RESID 112 (I): CB 37.257 37.257 37.671 -0.414 RESID 113 (D): N 122.567 122.567 124.198 -1.631 RESID 113 (D): HA 5.307 5.307 4.982 0.325 RESID 113 (D): C 173.411 173.411 174.675 -1.264 RESID 113 (D): CA 52.060 52.060 53.242 -1.182 RESID 113 (D): CB 44.810 44.810 44.114 0.696 RESID 114 (L): N 123.507 123.507 125.931 -2.424 RESID 114 (L): HA 4.450 4.450 4.490 -0.040 RESID 114 (L): C 174.315 174.315 175.216 -0.901 RESID 114 (L): CA 53.454 53.454 54.883 -1.429 RESID 114 (L): CB 44.149 44.149 43.283 0.866 RESID 115 (V): N 130.569 130.569 128.573 1.996 RESID 115 (V): HA 4.400 4.400 4.791 -0.391 RESID 115 (V): C 173.296 173.296 173.676 -0.380 RESID 115 (V): CA 61.470 61.470 59.007 2.463 RESID 115 (V): CB 32.174 32.174 34.525 -2.351 RESID 116 (Y): N 126.918 126.918 126.795 0.123 RESID 116 (Y): HA 6.164 6.164 5.369 0.795 RESID 116 (Y): C 173.673 173.673 174.628 -0.955 RESID 116 (Y): CA 53.935 53.935 54.346 -0.411 RESID 116 (Y): CB 43.076 43.076 39.257 3.819 RESID 117 (I): N 126.112 126.112 126.154 -0.042 RESID 117 (I): HA 5.021 5.021 5.114 -0.093 RESID 117 (I): CA 57.189 57.189 60.483 -3.294 RESID 117 (I): CB 40.943 40.943 38.238 2.705 RESID 118 (K): HA 3.780 3.780 4.639 -0.859 RESID 118 (K): C 173.257 173.257 174.751 -1.494 RESID 118 (K): CA 54.140 54.140 54.498 -0.358 RESID 118 (K): CB 35.249 35.249 36.016 -0.767 RESID 119 (R): N 125.399 125.399 126.380 -0.981 RESID 119 (R): HA 4.804 4.804 5.017 -0.213 RESID 119 (R): C 175.845 175.845 175.516 0.329 RESID 119 (R): CA 54.840 54.840 54.486 0.354 RESID 119 (R): CB 29.686 29.686 30.445 -0.759 RESID 120 (Y): N 122.871 122.871 125.543 -2.672 RESID 120 (Y): HA 4.501 4.501 4.299 0.202 RESID 120 (Y): C 175.827 175.827 176.068 -0.241 RESID 120 (Y): CA 57.006 57.006 58.148 -1.142 RESID 120 (Y): CB 40.326 40.326 38.547 1.779 RESID 121 (E): N 119.532 119.532 128.514 -8.982 RESID 121 (E): HA 4.147 4.147 3.978 0.169 RESID 121 (E): C 176.649 176.649 176.950 -0.301 RESID 121 (E): CA 56.898 56.898 57.793 -0.895 RESID 121 (E): CB 29.281 29.281 27.760 1.521 RESID 122 (G): N 109.404 109.404 112.149 -2.745 RESID 122 (G): C 175.257 175.257 174.489 0.768 RESID 122 (G): CA 45.799 45.799 45.523 0.276 RESID 123 (N): N 112.914 112.914 116.867 -3.953 RESID 123 (N): HA 4.328 4.328 4.855 -0.527 RESID 123 (N): C 171.712 171.712 174.018 -2.306 RESID 123 (N): CA 54.040 54.040 53.999 0.041 RESID 123 (N): CB 36.694 36.694 41.137 -4.443 RESID 124 (M): N 114.896 114.896 116.977 -2.081 RESID 124 (M): HA 5.182 5.182 5.031 0.151 RESID 124 (M): C 173.877 173.877 174.083 -0.206 RESID 124 (M): CA 53.750 53.750 55.648 -1.898 RESID 124 (M): CB 34.239 34.239 37.389 -3.150 RESID 125 (N): N 124.535 124.535 122.270 2.265 RESID 125 (N): HA 5.566 5.566 5.369 0.197 RESID 125 (N): C 173.916 173.916 175.030 -1.114 RESID 125 (N): CA 51.420 51.420 52.303 -0.883 RESID 125 (N): CB 42.107 42.107 38.590 3.517 RESID 126 (I): N 120.766 120.766 123.752 -2.986 RESID 126 (I): HA 5.400 5.400 4.607 0.793 RESID 126 (I): C 175.992 175.992 173.795 2.197 RESID 126 (I): CA 60.229 60.229 60.465 -0.236 RESID 126 (I): CB 40.568 40.568 39.727 0.841 RESID 127 (I): N 131.913 131.913 127.910 4.003 RESID 127 (I): HA 5.050 5.050 4.957 0.093 RESID 127 (I): C 174.799 174.799 173.766 1.033 RESID 127 (I): CA 59.891 59.891 59.512 0.379 RESID 127 (I): CB 39.772 39.772 39.621 0.151 RESID 128 (S): N 122.400 122.400 123.342 -0.942 RESID 128 (S): HA 5.580 5.580 4.622 0.958 RESID 128 (S): C 172.763 172.763 172.084 0.679 RESID 128 (S): CA 56.187 56.187 55.953 0.234 RESID 128 (S): CB 66.656 66.656 65.671 0.985 RESID 129 (S): N 113.947 113.947 116.373 -2.426 RESID 129 (S): HA 5.704 5.704 4.847 0.857 RESID 129 (S): C 172.571 172.571 172.096 0.475 RESID 129 (S): CA 55.889 55.889 57.171 -1.282 RESID 129 (S): CB 66.425 66.425 66.436 -0.011 RESID 130 (K): N 117.050 117.050 124.849 -7.799 RESID 130 (K): HA 3.882 3.882 4.928 -1.046 RESID 130 (K): C 174.646 174.646 176.112 -1.466 RESID 130 (K): CA 55.295 55.295 54.331 0.964 RESID 130 (K): CB 35.341 35.341 35.622 -0.281 RESID 131 (S): N 122.397 122.397 123.815 -1.418 RESID 131 (S): HA 4.468 4.468 4.321 0.147 RESID 131 (S): C 172.284 172.284 173.752 -1.468 RESID 131 (S): CA 59.160 59.160 58.537 0.623 RESID 131 (S): CB 63.528 63.528 61.781 1.747 RESID 132 (V): N 110.802 110.802 124.581 -13.779 RESID 132 (V): HA 4.664 4.664 4.145 0.519 RESID 132 (V): C 174.298 174.298 175.029 -0.731 RESID 132 (V): CA 58.311 58.311 61.076 -2.765 RESID 132 (V): CB 36.268 36.268 34.901 1.367 RESID 133 (D): N 120.638 120.638 129.386 -8.748 RESID 133 (D): HA 4.669 4.669 4.946 -0.277 RESID 133 (D): C 175.097 175.097 175.483 -0.386 RESID 133 (D): CA 53.626 53.626 53.264 0.362 RESID 133 (D): CB 41.293 41.293 39.877 1.416 RESID 134 (F): N 124.955 124.955 122.486 2.469 RESID 134 (F): HA 5.197 5.197 5.176 0.021 RESID 134 (F): CA 53.945 53.945 53.931 0.014 RESID 134 (F): CB 41.914 41.914 38.895 3.018 RESID 135 (P): HA 4.156 4.156 4.281 -0.125 RESID 135 (P): C 176.345 176.345 177.096 -0.751 RESID 135 (P): CA 64.849 64.849 63.829 1.020 RESID 135 (P): CB 31.656 31.656 32.089 -0.433 RESID 136 (E): N 114.527 114.527 117.841 -3.314 RESID 136 (E): HA 3.775 3.775 3.943 -0.168 RESID 136 (E): C 175.166 175.166 175.273 -0.107 RESID 136 (E): CA 57.898 57.898 56.925 0.973 RESID 136 (E): CB 29.097 29.097 29.200 -0.103 RESID 137 (Y): N 117.394 117.394 116.879 0.515 RESID 137 (Y): HA 4.508 4.508 4.562 -0.054 RESID 137 (Y): CA 55.684 55.684 56.120 -0.436 RESID 137 (Y): CB 39.825 39.825 40.261 -0.436 RESID 139 (P): HA 4.302 4.302 4.748 -0.446 RESID 139 (P): C 175.921 175.921 176.439 -0.518 RESID 139 (P): CA 63.487 63.487 62.622 0.865 RESID 139 (P): CB 31.420 31.420 32.717 -1.297 RESID 140 (S): N 120.624 120.624 113.432 7.192 RESID 140 (S): HA 4.801 4.801 4.853 -0.052 RESID 140 (S): C 174.609 174.609 174.628 -0.019 RESID 140 (S): CA 56.170 56.170 57.364 -1.194 RESID 140 (S): CB 66.261 66.261 65.247 1.014 RESID 141 (S): N 114.421 114.421 115.547 -1.126 RESID 141 (S): HA 3.930 3.930 4.395 -0.465 RESID 141 (S): C 175.136 175.136 175.130 0.006 RESID 141 (S): CA 59.248 59.248 60.025 -0.777 RESID 141 (S): CB 62.890 62.890 63.318 -0.428 RESID 142 (N): N 117.111 117.111 116.671 0.440 RESID 142 (N): HA 4.138 4.138 4.540 -0.402 RESID 142 (N): C 173.560 173.560 174.422 -0.862 RESID 142 (N): CA 54.284 54.284 53.109 1.175 RESID 142 (N): CB 38.419 38.419 38.755 -0.336 RESID 143 (Y): N 113.817 113.817 117.432 -3.615 RESID 143 (Y): HA 4.667 4.667 4.666 0.001 RESID 143 (Y): C 175.094 175.094 174.649 0.445 RESID 143 (Y): CA 54.238 54.238 56.391 -2.153 RESID 143 (Y): CB 41.456 41.456 38.725 2.731 RESID 144 (I): N 123.405 123.405 124.442 -1.037 RESID 144 (I): HA 3.986 3.986 4.558 -0.572 RESID 144 (I): C 174.733 174.733 175.265 -0.532 RESID 144 (I): CA 60.407 60.407 59.264 1.143 RESID 144 (I): CB 38.228 38.228 39.639 -1.411 RESID 145 (R): N 129.790 129.790 130.846 -1.056 RESID 145 (R): HA 4.949 4.949 4.634 0.315 RESID 145 (R): C 176.201 176.201 176.786 -0.585 RESID 145 (R): CA 52.885 52.885 56.580 -3.695 RESID 145 (R): CB 26.459 26.459 29.729 -3.270 RESID 146 (G): N 117.026 117.026 115.153 1.873 RESID 146 (G): C 171.220 171.220 173.782 -2.562 RESID 146 (G): CA 43.501 43.501 45.453 -1.952 RESID 147 (Y): N 119.717 119.717 128.041 -8.324 RESID 147 (Y): HA 4.265 4.265 4.512 -0.247 RESID 147 (Y): C 172.951 172.951 174.763 -1.812 RESID 147 (Y): CA 58.658 58.658 57.886 0.772 RESID 147 (Y): CB 42.261 42.261 37.945 4.316 RESID 148 (N): N 126.464 126.464 126.259 0.205 RESID 148 (N): HA 5.002 5.002 4.777 0.225 RESID 148 (N): C 175.217 175.217 174.445 0.772 RESID 148 (N): CA 52.824 52.824 52.058 0.766 RESID 148 (N): CB 37.764 37.764 37.717 0.047 RESID 149 (H): N 125.914 125.914 124.862 1.052 RESID 149 (H): HA 4.493 4.493 4.397 0.096 RESID 149 (H): CA 57.073 57.073 56.679 0.394 RESID 149 (H): CB 28.008 28.008 30.281 -2.273 RESID 150 (P): HA 4.006 4.006 4.297 -0.291 RESID 150 (P): C 174.161 174.161 175.401 -1.240 RESID 150 (P): CA 65.224 65.224 64.097 1.127 RESID 150 (P): CB 29.640 29.640 29.830 -0.190 RESID 151 (C): N 118.319 118.319 115.166 3.153 RESID 151 (C): HA 4.915 4.915 4.005 0.910 RESID 151 (C): C 172.580 172.580 173.611 -1.031 RESID 151 (C): CA 55.904 55.904 55.317 0.587 RESID 151 (C): CB 30.326 30.326 30.299 0.027 RESID 152 (G): N 104.204 104.204 110.206 -6.002 RESID 152 (G): C 171.543 171.543 172.119 -0.576 RESID 152 (G): CA 45.960 45.960 45.240 0.719 RESID 153 (F): N 117.126 117.126 121.068 -3.942 RESID 153 (F): HA 5.329 5.329 4.836 0.493 RESID 153 (F): C 174.018 174.018 173.472 0.546 RESID 153 (F): CA 55.592 55.592 57.719 -2.127 RESID 153 (F): CB 42.285 42.285 41.382 0.903 RESID 154 (V): N 123.983 123.983 120.511 3.472 RESID 154 (V): HA 4.663 4.663 4.559 0.104 RESID 154 (V): C 175.657 175.657 173.693 1.964 RESID 154 (V): CA 61.516 61.516 59.830 1.686 RESID 154 (V): CB 32.126 32.126 33.432 -1.306 RESID 155 (C): N 125.801 125.801 126.951 -1.150 RESID 155 (C): HA 5.249 5.249 5.368 -0.119 RESID 155 (C): C 173.181 173.181 173.976 -0.795 RESID 155 (C): CA 56.088 56.088 56.831 -0.743 RESID 155 (C): CB 29.671 29.671 29.833 -0.162 RESID 156 (S): N 118.541 118.541 125.589 -7.048 RESID 156 (S): HA 5.217 5.217 5.329 -0.112 RESID 156 (S): CA 56.150 56.150 55.072 1.078 RESID 156 (S): CB 63.146 63.146 63.854 -0.708 RESID 157 (P): HA 4.787 4.787 4.227 0.560 RESID 157 (P): C 177.207 177.207 176.033 1.174 RESID 157 (P): CA 62.404 62.404 63.529 -1.125 RESID 157 (P): CB 31.574 31.574 31.626 -0.052 RESID 158 (M): N 124.337 124.337 123.380 0.957 RESID 158 (M): HA 4.137 4.137 4.495 -0.358 RESID 158 (M): C 177.137 177.137 178.263 -1.126 RESID 158 (M): CA 55.442 55.442 53.401 2.042 RESID 158 (M): CB 31.358 31.358 32.844 -1.486 RESID 159 (E): N 127.758 127.758 120.516 7.242 RESID 159 (E): HA 3.770 3.770 4.196 -0.426 RESID 159 (E): C 178.075 178.075 176.768 1.307 RESID 159 (E): CA 59.796 59.796 58.427 1.369 RESID 159 (E): CB 28.778 28.778 29.551 -0.773 RESID 160 (E): N 114.635 114.635 117.917 -3.282 RESID 160 (E): HA 4.011 4.011 4.624 -0.613 RESID 160 (E): C 176.361 176.361 176.722 -0.361 RESID 160 (E): CA 57.112 57.112 54.862 2.250 RESID 160 (E): CB 28.931 28.931 28.416 0.515 RESID 161 (N): N 112.561 112.561 121.217 -8.656 RESID 161 (N): HA 4.666 4.666 4.491 0.175 RESID 161 (N): CA 50.668 50.668 57.786 -7.118 RESID 161 (N): CB 37.895 37.895 36.812 1.083 RESID 162 (P): HA 3.656 3.656 4.403 -0.747 RESID 162 (P): C 175.517 175.517 176.414 -0.897 RESID 162 (P): CA 63.654 63.654 64.644 -0.990 RESID 162 (P): CB 31.431 31.431 31.481 -0.050 RESID 163 (A): N 119.302 119.302 119.098 0.204 RESID 163 (A): HA 4.138 4.138 4.296 -0.158 RESID 163 (A): C 175.884 175.884 175.385 0.499 RESID 163 (A): CA 52.124 52.124 52.096 0.028 RESID 163 (A): CB 18.183 18.183 21.066 -2.882 RESID 164 (Y): N 117.746 117.746 117.279 0.467 RESID 164 (Y): HA 4.903 4.903 4.974 -0.071 RESID 164 (Y): C 175.333 175.333 173.930 1.403 RESID 164 (Y): CA 53.047 53.047 56.842 -3.795 RESID 164 (Y): CB 40.030 40.030 41.918 -1.888 RESID 165 (S): N 113.196 113.196 116.936 -3.740 RESID 165 (S): HA 5.198 5.198 4.937 0.261 RESID 165 (S): C 173.920 173.920 173.452 0.468 RESID 165 (S): CA 58.270 58.270 56.690 1.580 RESID 165 (S): CB 66.644 66.644 66.192 0.452 RESID 166 (K): N 124.211 124.211 123.903 0.308 RESID 166 (K): HA 4.467 4.467 4.548 -0.081 RESID 166 (K): C 174.470 174.470 175.070 -0.600 RESID 166 (K): CA 55.851 55.851 54.535 1.316 RESID 166 (K): CB 32.848 32.848 32.347 0.501 RESID 167 (L): N 129.203 129.203 130.638 -1.435 RESID 167 (L): HA 5.217 5.217 4.476 0.741 RESID 167 (L): C 174.058 174.058 174.067 -0.009 RESID 167 (L): CA 52.767 52.767 53.918 -1.151 RESID 167 (L): CB 43.964 43.964 42.297 1.667 RESID 168 (V): N 125.520 125.520 127.584 -2.064 RESID 168 (V): HA 4.808 4.808 4.908 -0.100 RESID 168 (V): C 173.878 173.878 172.919 0.959 RESID 168 (V): CA 60.375 60.375 59.973 0.402 RESID 168 (V): CB 33.519 33.519 35.508 -1.989 RESID 169 (M): N 127.688 127.688 128.440 -0.752 RESID 169 (M): HA 5.230 5.230 5.048 0.182 RESID 169 (M): C 173.811 173.811 173.546 0.265 RESID 169 (M): CA 52.459 52.459 54.341 -1.882 RESID 169 (M): CB 36.031 36.031 36.246 -0.215 RESID 170 (F): N 122.586 122.586 124.003 -1.417 RESID 170 (F): HA 5.822 5.822 5.814 0.008 RESID 170 (F): C 175.993 175.993 173.781 2.212 RESID 170 (F): CA 56.405 56.405 55.264 1.141 RESID 170 (F): CB 41.772 41.772 42.974 -1.202 RESID 171 (V): N 123.507 123.507 116.004 7.503 RESID 171 (V): HA 4.147 4.147 4.276 -0.129 RESID 171 (V): C 173.402 173.402 174.472 -1.070 RESID 171 (V): CA 61.800 61.800 60.394 1.406 RESID 171 (V): CB 35.886 35.886 35.290 0.596 RESID 172 (Q): N 134.714 134.714 125.317 9.397 RESID 172 (Q): HA 3.104 3.104 4.714 -1.610 RESID 172 (Q): C 173.141 173.141 175.791 -2.650 RESID 172 (Q): CA 54.422 54.422 54.136 0.286 RESID 172 (Q): CB 30.103 30.103 29.663 0.440 RESID 173 (T): N 120.184 120.184 117.890 2.294 RESID 173 (T): HA 3.609 3.609 4.185 -0.576 RESID 173 (T): C 171.989 171.989 174.996 -3.007 RESID 173 (T): CA 62.952 62.952 64.854 -1.902 RESID 173 (T): CB 71.553 71.553 69.258 2.295 RESID 174 (E): N 128.268 128.268 128.136 0.132 RESID 174 (E): HA 4.514 4.514 4.433 0.081 RESID 174 (E): C 175.466 175.466 176.616 -1.150 RESID 174 (E): CA 54.671 54.671 57.939 -3.268 RESID 174 (E): CB 30.415 30.415 30.405 0.010 RESID 175 (M): N 124.587 124.587 116.899 7.688 RESID 175 (M): HA 5.188 5.188 4.267 0.921 RESID 175 (M): C 176.764 176.764 176.815 -0.051 RESID 175 (M): CA 56.076 56.076 55.679 0.397 RESID 175 (M): CB 31.805 31.805 30.312 1.492 RESID 176 (R): N 110.921 110.921 119.346 -8.425 RESID 176 (R): HA 3.997 3.997 4.215 -0.217 RESID 176 (R): C 176.168 176.168 177.382 -1.214 RESID 176 (R): CA 57.217 57.217 58.516 -1.299 RESID 176 (R): CB 27.100 27.100 30.485 -3.385 RESID 177 (G): N 108.697 108.697 105.816 2.881 RESID 177 (G): CA 45.863 45.863 43.957 1.906 RESID 178 (K): HA 4.269 4.269 4.359 -0.090 RESID 178 (K): C 175.891 175.891 175.903 -0.012 RESID 178 (K): CA 55.359 55.359 56.286 -0.927 RESID 178 (K): CB 31.405 31.405 31.348 0.057 RESID 179 (L): N 122.466 122.466 126.274 -3.808 RESID 179 (L): HA 3.824 3.824 4.549 -0.725 RESID 179 (L): C 176.402 176.402 176.892 -0.490 RESID 179 (L): CA 54.452 54.452 53.759 0.693 RESID 179 (L): CB 42.189 42.189 43.824 -1.635 RESID 180 (S): N 121.212 121.212 115.672 5.540 RESID 180 (S): HA 4.867 4.867 5.050 -0.183 RESID 180 (S): CA 55.597 55.597 56.292 -0.695 RESID 180 (S): CB 63.301 63.301 64.485 -1.184 RESID 182 (S): HA 4.118 4.118 4.265 -0.147 RESID 182 (S): C 176.696 176.696 175.572 1.124 RESID 182 (S): CA 60.481 60.481 60.919 -0.438 RESID 182 (S): CB 62.955 62.955 62.523 0.432 RESID 183 (I): N 122.305 122.305 120.400 1.905 RESID 183 (I): HA 3.900 3.900 4.010 -0.110 RESID 183 (I): C 179.089 179.089 177.477 1.612 RESID 183 (I): CA 63.013 63.013 61.166 1.847 RESID 183 (I): CB 36.898 36.898 37.737 -0.840 RESID 184 (I): N 122.697 122.697 121.141 1.556 RESID 184 (I): HA 3.627 3.627 3.525 0.102 RESID 184 (I): C 177.709 177.709 177.932 -0.223 RESID 184 (I): CA 64.723 64.723 65.993 -1.270 RESID 184 (I): CB 37.561 37.561 37.459 0.102 RESID 185 (E): N 118.506 118.506 118.596 -0.090 RESID 185 (E): HA 3.890 3.890 3.986 -0.096 RESID 185 (E): C 178.186 178.186 177.361 0.825 RESID 185 (E): CA 58.762 58.762 59.249 -0.487 RESID 185 (E): CB 29.171 29.171 29.407 -0.236 RESID 186 (K): N 114.808 114.808 115.964 -1.156 RESID 186 (K): HA 4.187 4.187 4.289 -0.102 RESID 186 (K): C 178.163 178.163 177.854 0.309 RESID 186 (K): CA 57.803 57.803 57.900 -0.097 RESID 186 (K): CB 32.701 32.701 32.747 -0.046 RESID 187 (T): N 111.954 111.954 114.994 -3.040 RESID 187 (T): HA 4.270 4.270 4.357 -0.087 RESID 187 (T): C 175.235 175.235 176.518 -1.283 RESID 187 (T): CA 63.578 63.578 65.089 -1.511 RESID 187 (T): CB 70.026 70.026 69.323 0.702 RESID 188 (M): N 120.527 120.527 119.899 0.628 RESID 188 (M): HA 4.202 4.202 4.602 -0.400 RESID 188 (M): CA 58.468 58.468 59.736 -1.268 RESID 188 (M): CB 28.241 28.241 29.061 -0.820 RESID 189 (P): HA 4.652 4.652 4.180 0.472 RESID 189 (P): C 177.602 177.602 178.537 -0.935 RESID 189 (P): CA 66.804 66.804 65.591 1.213 RESID 189 (P): CB 30.449 30.449 30.950 -0.501 RESID 190 (S): N 110.900 110.900 111.914 -1.014 RESID 190 (S): HA 3.977 3.977 4.358 -0.381 RESID 190 (S): C 175.984 175.984 176.171 -0.187 RESID 190 (S): CA 61.750 61.750 60.861 0.889 RESID 190 (S): CB 62.325 62.325 63.499 -1.174 RESID 191 (N): N 121.031 121.031 120.495 0.536 RESID 191 (N): HA 4.272 4.272 4.716 -0.444 RESID 191 (N): C 178.275 178.275 177.832 0.443 RESID 191 (N): CA 55.483 55.483 54.903 0.580 RESID 191 (N): CB 36.791 36.791 38.575 -1.784 RESID 192 (L): N 121.382 121.382 119.839 1.543 RESID 192 (L): HA 4.143 4.143 4.181 -0.038 RESID 192 (L): C 178.225 178.225 178.980 -0.755 RESID 192 (L): CA 57.525 57.525 58.945 -1.420 RESID 192 (L): CB 39.718 39.718 41.894 -2.176 RESID 193 (V): N 118.953 118.953 115.624 3.329 RESID 193 (V): HA 3.461 3.461 3.772 -0.311 RESID 193 (V): C 177.582 177.582 177.531 0.051 RESID 193 (V): CA 66.785 66.785 65.618 1.167 RESID 193 (V): CB 31.452 31.452 31.734 -0.282 RESID 194 (N): N 115.355 115.355 119.924 -4.569 RESID 194 (N): HA 4.319 4.319 4.494 -0.175 RESID 194 (N): C 176.538 176.538 177.728 -1.190 RESID 194 (N): CA 55.552 55.552 56.301 -0.749 RESID 194 (N): CB 37.290 37.290 38.514 -1.224 RESID 195 (F): N 120.561 120.561 120.296 0.265 RESID 195 (F): HA 4.430 4.430 4.424 0.006 RESID 195 (F): C 176.703 176.703 177.908 -1.205 RESID 195 (F): CA 61.565 61.565 62.148 -0.583 RESID 195 (F): CB 37.876 37.876 39.177 -1.301 RESID 196 (I): N 118.417 118.417 119.495 -1.078 RESID 196 (I): HA 3.456 3.456 3.853 -0.397 RESID 196 (I): C 178.123 178.123 177.383 0.740 RESID 196 (I): CA 62.749 62.749 64.371 -1.622 RESID 196 (I): CB 34.434 34.434 37.860 -3.426 RESID 197 (L): N 118.857 118.857 122.208 -3.351 RESID 197 (L): HA 3.774 3.774 3.861 -0.087 RESID 197 (L): C 179.890 179.890 178.798 1.092 RESID 197 (L): CA 57.945 57.945 58.480 -0.535 RESID 197 (L): CB 39.785 39.785 41.370 -1.585 RESID 198 (N): N 119.506 119.506 117.546 1.960 RESID 198 (N): HA 4.525 4.525 4.532 -0.007 RESID 198 (N): C 177.919 177.919 177.605 0.314 RESID 198 (N): CA 55.340 55.340 56.650 -1.310 RESID 198 (N): CB 37.134 37.134 38.015 -0.881 RESID 199 (A): N 126.144 126.144 123.245 2.899 RESID 199 (A): HA 2.786 2.786 3.691 -0.905 RESID 199 (A): C 178.158 178.158 178.904 -0.746 RESID 199 (A): CA 54.439 54.439 54.522 -0.083 RESID 199 (A): CB 15.862 15.862 18.712 -2.850 RESID 200 (K): N 116.813 116.813 118.941 -2.128 RESID 200 (K): HA 3.363 3.363 3.883 -0.520 RESID 200 (K): C 178.280 178.280 179.014 -0.734 RESID 200 (K): CA 59.678 59.678 58.899 0.779 RESID 200 (K): CB 31.679 31.679 31.828 -0.149 RESID 201 (D): N 117.272 117.272 118.702 -1.430 RESID 201 (D): HA 4.304 4.304 4.511 -0.207 RESID 201 (D): C 179.052 179.052 178.204 0.848 RESID 201 (D): CA 56.524 56.524 57.372 -0.848 RESID 201 (D): CB 40.353 40.353 41.365 -1.012 RESID 202 (G): N 109.550 109.550 108.210 1.340 RESID 202 (G): C 176.028 176.028 175.686 0.342 RESID 202 (G): CA 46.636 46.636 45.965 0.671 RESID 203 (I): N 121.798 121.798 120.404 1.394 RESID 203 (I): HA 2.838 2.838 3.499 -0.661 RESID 203 (I): C 176.415 176.415 175.770 0.645 RESID 203 (I): CA 62.922 62.922 62.679 0.243 RESID 203 (I): CB 36.512 36.512 37.964 -1.452 RESID 204 (K): N 121.333 121.333 117.080 4.253 RESID 204 (K): HA 3.814 3.814 4.018 -0.204 RESID 204 (K): C 177.319 177.319 178.642 -1.323 RESID 204 (K): CA 57.584 57.584 58.377 -0.792 RESID 204 (K): CB 31.693 31.693 32.307 -0.614 RESID 205 (A): N 119.976 119.976 123.599 -3.623 RESID 205 (A): HA 4.141 4.141 4.192 -0.051 RESID 205 (A): C 177.475 177.475 178.833 -1.358 RESID 205 (A): CA 52.217 52.217 54.433 -2.216 RESID 205 (A): CB 18.558 18.558 18.433 0.125 RESID 206 (H): N 118.355 118.355 115.524 2.831 RESID 206 (H): HA 4.370 4.370 4.493 -0.123 RESID 206 (H): C 174.923 174.923 176.726 -1.803 RESID 206 (H): CA 56.585 56.585 57.336 -0.751 RESID 206 (H): CB 30.425 30.425 30.090 0.335 RESID 207 (R): N 123.431 123.431 119.098 4.333 RESID 207 (R): HA 4.171 4.171 4.530 -0.359 RESID 207 (R): C 175.670 175.670 176.817 -1.147 RESID 207 (R): CA 55.322 55.322 56.707 -1.385 RESID 207 (R): CB 30.351 30.351 31.060 -0.709 RESID 208 (T): N 117.776 117.776 115.085 2.691 RESID 208 (T): HA 4.409 4.409 4.718 -0.309 RESID 208 (T): CA 59.768 59.768 59.414 0.354 RESID 208 (T): CB 69.162 69.162 70.469 -1.307 RESID 209 (P): C 176.817 176.817 176.987 -0.170 RESID 209 (P): CA 63.045 63.045 63.275 -0.230 RESID 209 (P): CB 31.640 31.640 29.718 1.921 RESID 210 (S): N 116.105 116.105 115.650 0.455 RESID 210 (S): HA 4.267 4.267 4.329 -0.062 RESID 210 (S): C 174.635 174.635 175.967 -1.332 RESID 210 (S): CA 58.149 58.149 60.180 -2.031 RESID 210 (S): CB 63.472 63.472 63.220 0.252 RESID 211 (R): N 122.951 122.951 120.557 2.394 RESID 211 (R): HA 4.482 4.482 4.318 0.164 RESID 211 (R): C 176.038 176.038 178.237 -2.199 RESID 211 (R): CA 55.650 55.650 57.359 -1.709 RESID 211 (R): CB 30.351 30.351 29.833 0.518 RESID 212 (R): N 121.966 121.966 120.595 1.371 RESID 212 (R): HA 4.139 4.139 4.100 0.039 RESID 212 (R): C 176.569 176.569 177.118 -0.549 RESID 212 (R): CA 56.022 56.022 58.249 -2.227 RESID 212 (R): CB 30.309 30.309 30.212 0.097 RESID 213 (G): N 109.756 109.756 106.304 3.452 RESID 213 (G): C 173.529 173.529 173.866 -0.337 RESID 213 (G): CA 44.745 44.745 44.339 0.406 RESID 214 (F): N 119.740 119.740 121.257 -1.517 RESID 214 (F): HA 4.433 4.433 4.606 -0.173 RESID 214 (F): CA 57.261 57.261 57.204 0.057 RESID 214 (F): CB 39.163 39.163 41.589 -2.425 RESID 216 (H): C 173.710 173.710 174.870 -1.160 RESID 216 (H): CA 55.699 55.699 54.604 1.095 RESID 216 (H): CB 30.267 30.267 29.395 0.872 RESID 217 (N): N 125.295 125.295 124.382 0.913 RESID 217 (N): HA 4.392 4.392 4.712 -0.320 RESID 217 (N): C 176.190 176.190 175.962 0.228 RESID 217 (N): CA 54.567 54.567 52.849 1.718 RESID 217 (N): CB 40.400 40.400 38.698 1.702 RESID 218 (S): N 115.420 115.420 121.300 -5.880 RESID 218 (S): HA 4.155 4.155 4.516 -0.361 RESID 218 (S): CA 58.189 58.189 59.572 -1.383 RESID 218 (S): CB 63.538 63.538 64.013 -0.475 N HA C CA CB H RESID 3 (F): 1.094 0.051 -0.138 -0.760 0.126 ----- RESID 4 (K): -2.175 -0.217 0.183 0.083 -1.051 ----- RESID 5 (A): 0.696 -0.023 0.665 -0.745 -0.249 ----- RESID 6 (I): 5.234 -0.280 1.543 0.921 0.975 ----- RESID 7 (A): 1.087 0.383 0.029 0.099 -2.651 ----- RESID 8 (Q): -2.296 -0.045 0.530 -0.290 -0.682 ----- RESID 9 (Q): 2.773 -0.333 1.192 1.199 -1.000 ----- RESID 10 (T): 2.134 -0.546 -0.245 1.695 -1.538 ----- RESID 11 (A): 0.355 -0.251 1.110 -0.639 -0.807 ----- RESID 12 (Q): 2.175 -0.456 1.562 0.433 -0.330 ----- RESID 13 (E): 0.472 -0.694 -1.121 0.596 -1.516 ----- RESID 14 (V): -2.373 -1.523 -1.419 0.449 -1.387 ----- RESID 15 (L): -0.388 -0.550 0.489 0.513 -0.726 ----- RESID 16 (G): -1.848 ----- 2.287 0.059 ----- ----- RESID 17 (Y): 5.263 0.186 2.968 -1.901 -4.169 ----- RESID 18 (N): -2.381 -0.299 -0.125 1.389 0.989 ----- RESID 19 (R): -2.442 -0.305 0.333 0.200 -0.272 ----- RESID 20 (D): -1.032 0.248 2.177 -0.749 -1.078 ----- RESID 21 (T): 0.292 0.836 1.672 0.299 -0.469 ----- RESID 22 (S): -1.346 0.384 -0.377 -0.859 1.228 ----- RESID 23 (G): -0.172 ----- 1.181 0.448 ----- ----- RESID 24 (W): 0.257 -1.173 1.828 3.729 -1.700 ----- RESID 25 (K): 5.740 -0.036 1.578 -1.859 -2.281 ----- RESID 26 (V): 3.732 -0.266 1.108 1.417 -0.621 ----- RESID 27 (V): -2.455 0.187 0.604 -0.480 0.111 ----- RESID 28 (K): -0.373 -0.166 -0.988 0.815 1.769 ----- RESID 29 (T): 2.903 0.138 0.075 -0.378 -0.783 ----- RESID 30 (S): -1.439 0.154 -1.463 -3.260 0.493 ----- RESID 31 (K): 6.095 -0.122 ----- 0.334 -3.378 ----- RESID 32 (K): ----- -0.535 1.709 0.183 -4.828 ----- RESID 33 (I): 10.468 -0.140 1.489 0.777 -2.213 ----- RESID 34 (T): 1.913 0.421 0.100 -0.288 1.031 ----- RESID 35 (V): -1.935 0.303 -0.317 0.173 2.027 ----- RESID 36 (S): 0.627 1.192 -0.864 0.155 3.057 ----- RESID 37 (S): -5.281 0.612 -0.624 0.475 3.698 ----- RESID 38 (K): -11.345 -0.407 -0.711 -1.075 0.078 ----- RESID 39 (A): 3.441 -0.426 3.026 0.541 -3.405 ----- RESID 40 (S): -0.216 -0.813 1.003 -0.806 -3.188 ----- RESID 41 (R): 5.477 0.329 0.579 -1.931 1.608 ----- RESID 42 (K): -0.665 -0.028 -1.083 -3.355 0.458 ----- RESID 43 (F): 0.090 -0.117 -2.599 -4.722 -0.540 ----- RESID 44 (H): -2.072 -0.406 -3.138 -1.321 -2.541 ----- RESID 45 (G): 3.172 ----- -3.424 -2.277 ----- ----- RESID 46 (N): -1.694 -0.056 -0.643 0.634 0.082 ----- RESID 47 (L): 2.928 0.005 0.298 -0.411 -2.842 ----- RESID 48 (Y): 1.150 0.074 0.197 0.727 0.171 ----- RESID 49 (R): -2.767 -0.415 0.202 -1.097 -0.462 ----- RESID 50 (V): 5.756 0.588 -1.934 -1.800 0.466 ----- RESID 51 (E): 1.534 0.644 -0.275 -2.069 1.450 ----- RESID 52 (G): -3.911 ----- -2.309 -0.223 ----- ----- RESID 53 (I): -5.493 0.028 0.559 -2.882 -0.364 ----- RESID 54 (I): -1.884 0.136 ----- -3.464 0.155 ----- RESID 55 (P): ----- ----- -2.185 -0.636 -3.481 ----- RESID 56 (E): 2.262 0.075 -0.522 -0.318 1.247 ----- RESID 57 (S): 3.782 -1.089 ----- 0.935 -0.273 ----- RESID 58 (P): ----- ----- 1.586 0.135 -1.072 ----- RESID 59 (A): -0.852 0.338 -0.115 0.313 -0.185 ----- RESID 60 (K): 0.094 -0.291 0.081 -0.074 -0.320 ----- RESID 61 (L): 0.225 -0.215 -1.140 -1.737 -0.711 ----- RESID 62 (S): 0.301 -0.235 -0.137 1.081 0.395 ----- RESID 63 (D): 1.503 -0.119 -0.235 0.973 -0.113 ----- RESID 64 (F): 1.979 -0.204 -0.449 1.083 0.412 ----- RESID 65 (L): -0.679 -0.232 0.173 2.491 2.754 ----- RESID 66 (Y): -1.295 0.518 0.493 -2.207 2.069 ----- RESID 67 (Q): 2.895 0.028 3.123 -0.403 -1.171 ----- RESID 68 (T): -2.725 0.032 2.195 1.751 0.491 ----- RESID 69 (G): 0.108 ----- -0.351 1.481 ----- ----- RESID 70 (D): 0.941 0.328 -0.013 -1.494 1.430 ----- RESID 71 (R): 3.796 2.067 -0.256 -0.793 0.672 ----- RESID 72 (I): -4.212 -0.232 0.525 -0.166 0.141 ----- RESID 73 (T): -0.759 -0.358 -1.114 -0.630 -1.360 ----- RESID 74 (W): -3.386 -0.424 0.086 -1.418 1.070 ----- RESID 75 (D): 0.188 -0.627 -1.238 -2.348 -5.324 ----- RESID 76 (K): 1.323 -0.251 0.319 -1.288 -2.041 ----- RESID 77 (S): 0.004 -0.233 0.037 2.171 -0.302 ----- RESID 78 (L): -1.044 -0.080 -0.695 -1.089 0.023 ----- RESID 79 (Q): -1.765 -0.089 0.345 0.527 -0.974 ----- RESID 80 (V): 0.056 -0.337 -0.471 0.473 1.879 ----- RESID 81 (Y): 1.224 -0.665 -2.040 2.027 -3.088 ----- RESID 82 (N): -1.296 0.198 0.810 -2.127 -1.369 ----- RESID 83 (M): 0.631 0.440 -1.104 0.003 -0.849 ----- RESID 84 (V): -3.193 0.415 -0.678 -2.531 -0.199 ----- RESID 85 (H): -1.016 -0.264 -1.224 1.695 1.270 ----- RESID 86 (R): 3.062 -0.194 -1.754 0.764 -0.758 ----- RESID 87 (I): 5.970 -0.179 -0.643 1.151 0.513 ----- RESID 88 (D): -3.343 -0.138 ----- 0.718 -3.013 ----- RESID 89 (S): ----- -0.356 1.612 1.800 -0.299 ----- RESID 90 (D): 3.037 0.069 0.102 0.390 0.299 ----- RESID 91 (T): -0.200 0.810 1.863 -0.328 -1.780 ----- RESID 92 (F): -0.339 -0.052 -3.433 0.293 -2.301 ----- RESID 93 (I): -0.158 0.125 -0.157 -1.526 -3.612 ----- RESID 94 (C): 4.792 0.243 -1.394 -1.047 2.436 ----- RESID 95 (H): 0.428 0.280 -1.039 -2.236 4.978 ----- RESID 96 (T): -1.049 0.004 0.529 -0.555 0.597 ----- RESID 97 (I): -6.166 0.261 1.599 0.389 3.291 ----- RESID 98 (T): -2.783 -0.347 0.357 1.586 -0.267 ----- RESID 99 (Q): -7.962 -0.453 0.122 0.371 -2.613 ----- RESID 100 (S): -2.749 -0.466 -0.090 -0.135 1.969 ----- RESID 101 (F): 0.872 -0.113 -0.321 0.205 0.651 ----- RESID 102 (A): 1.041 0.121 0.876 0.291 -0.121 ----- RESID 103 (V): 5.430 0.011 -0.245 -1.802 -0.849 ----- RESID 104 (G): 4.902 ----- -1.085 -0.130 ----- ----- RESID 105 (S): -1.605 -0.050 -0.757 -2.204 -0.664 ----- RESID 106 (I): -0.555 0.000 1.041 0.861 0.259 ----- RESID 107 (S): -1.154 -0.058 ----- 1.153 -0.872 ----- RESID 108 (P): ----- 0.253 -5.725 0.400 -0.202 ----- RESID 109 (R): 1.994 -0.649 2.093 -2.343 0.653 ----- RESID 110 (D): -4.666 0.353 -1.650 -1.907 1.322 ----- RESID 111 (F): -10.153 0.050 0.031 -0.248 2.245 ----- RESID 112 (I): -0.852 0.166 -0.385 -2.427 -0.414 ----- RESID 113 (D): -1.631 0.325 -1.264 -1.182 0.696 ----- RESID 114 (L): -2.424 -0.040 -0.901 -1.429 0.866 ----- RESID 115 (V): 1.996 -0.391 -0.380 2.463 -2.351 ----- RESID 116 (Y): 0.123 0.795 -0.955 -0.411 3.819 ----- RESID 117 (I): -0.042 -0.093 ----- -3.294 2.705 ----- RESID 118 (K): ----- -0.859 -1.494 -0.358 -0.767 ----- RESID 119 (R): -0.981 -0.213 0.329 0.354 -0.759 ----- RESID 120 (Y): -2.672 0.202 -0.241 -1.142 1.779 ----- RESID 121 (E): -8.982 0.169 -0.301 -0.895 1.521 ----- RESID 122 (G): -2.745 ----- 0.768 0.276 ----- ----- RESID 123 (N): -3.953 -0.527 -2.306 0.041 -4.443 ----- RESID 124 (M): -2.081 0.151 -0.206 -1.898 -3.150 ----- RESID 125 (N): 2.265 0.197 -1.114 -0.883 3.517 ----- RESID 126 (I): -2.986 0.793 2.197 -0.236 0.841 ----- RESID 127 (I): 4.003 0.093 1.033 0.379 0.151 ----- RESID 128 (S): -0.942 0.958 0.679 0.234 0.985 ----- RESID 129 (S): -2.426 0.857 0.475 -1.282 -0.011 ----- RESID 130 (K): -7.799 -1.046 -1.466 0.964 -0.281 ----- RESID 131 (S): -1.418 0.147 -1.468 0.623 1.747 ----- RESID 132 (V): -13.779 0.519 -0.731 -2.765 1.367 ----- RESID 133 (D): -8.748 -0.277 -0.386 0.362 1.416 ----- RESID 134 (F): 2.469 0.021 ----- 0.014 3.018 ----- RESID 135 (P): ----- -0.125 -0.751 1.020 -0.433 ----- RESID 136 (E): -3.314 -0.168 -0.107 0.973 -0.103 ----- RESID 137 (Y): 0.515 -0.054 ----- -0.436 -0.436 ----- RESID 139 (P): ----- -0.446 -0.518 0.865 -1.297 ----- RESID 140 (S): 7.192 -0.052 -0.019 -1.194 1.014 ----- RESID 141 (S): -1.126 -0.465 0.006 -0.777 -0.428 ----- RESID 142 (N): 0.440 -0.402 -0.862 1.175 -0.336 ----- RESID 143 (Y): -3.615 0.001 0.445 -2.153 2.731 ----- RESID 144 (I): -1.037 -0.572 -0.532 1.143 -1.411 ----- RESID 145 (R): -1.056 0.315 -0.585 -3.695 -3.270 ----- RESID 146 (G): 1.873 ----- -2.562 -1.952 ----- ----- RESID 147 (Y): -8.324 -0.247 -1.812 0.772 4.316 ----- RESID 148 (N): 0.205 0.225 0.772 0.766 0.047 ----- RESID 149 (H): 1.052 0.096 ----- 0.394 -2.273 ----- RESID 150 (P): ----- -0.291 -1.240 1.127 -0.190 ----- RESID 151 (C): 3.153 0.910 -1.031 0.587 0.027 ----- RESID 152 (G): -6.002 ----- -0.576 0.719 ----- ----- RESID 153 (F): -3.942 0.493 0.546 -2.127 0.903 ----- RESID 154 (V): 3.472 0.104 1.964 1.686 -1.306 ----- RESID 155 (C): -1.150 -0.119 -0.795 -0.743 -0.162 ----- RESID 156 (S): -7.048 -0.112 ----- 1.078 -0.708 ----- RESID 157 (P): ----- 0.560 1.174 -1.125 -0.052 ----- RESID 158 (M): 0.957 -0.358 -1.126 2.042 -1.486 ----- RESID 159 (E): 7.242 -0.426 1.307 1.369 -0.773 ----- RESID 160 (E): -3.282 -0.613 -0.361 2.250 0.515 ----- RESID 161 (N): -8.656 0.175 ----- -7.118 1.083 ----- RESID 162 (P): ----- -0.747 -0.897 -0.990 -0.050 ----- RESID 163 (A): 0.204 -0.158 0.499 0.028 -2.882 ----- RESID 164 (Y): 0.467 -0.071 1.403 -3.795 -1.888 ----- RESID 165 (S): -3.740 0.261 0.468 1.580 0.452 ----- RESID 166 (K): 0.308 -0.081 -0.600 1.316 0.501 ----- RESID 167 (L): -1.435 0.741 -0.009 -1.151 1.667 ----- RESID 168 (V): -2.064 -0.100 0.959 0.402 -1.989 ----- RESID 169 (M): -0.752 0.182 0.265 -1.882 -0.215 ----- RESID 170 (F): -1.417 0.008 2.212 1.141 -1.202 ----- RESID 171 (V): 7.503 -0.129 -1.070 1.406 0.596 ----- RESID 172 (Q): 9.397 -1.610 -2.650 0.286 0.440 ----- RESID 173 (T): 2.294 -0.576 -3.007 -1.902 2.295 ----- RESID 174 (E): 0.132 0.081 -1.150 -3.268 0.010 ----- RESID 175 (M): 7.688 0.921 -0.051 0.397 1.492 ----- RESID 176 (R): -8.425 -0.217 -1.214 -1.299 -3.385 ----- RESID 177 (G): 2.881 ----- ----- 1.906 ----- ----- RESID 178 (K): ----- -0.090 -0.012 -0.927 0.057 ----- RESID 179 (L): -3.808 -0.725 -0.490 0.693 -1.635 ----- RESID 180 (S): 5.540 -0.183 ----- -0.695 -1.184 ----- RESID 182 (S): ----- -0.147 1.124 -0.438 0.432 ----- RESID 183 (I): 1.905 -0.110 1.612 1.847 -0.840 ----- RESID 184 (I): 1.556 0.102 -0.223 -1.270 0.102 ----- RESID 185 (E): -0.090 -0.096 0.825 -0.487 -0.236 ----- RESID 186 (K): -1.156 -0.102 0.309 -0.097 -0.046 ----- RESID 187 (T): -3.040 -0.087 -1.283 -1.511 0.702 ----- RESID 188 (M): 0.628 -0.400 ----- -1.268 -0.820 ----- RESID 189 (P): ----- 0.472 -0.935 1.213 -0.501 ----- RESID 190 (S): -1.014 -0.381 -0.187 0.889 -1.174 ----- RESID 191 (N): 0.536 -0.444 0.443 0.580 -1.784 ----- RESID 192 (L): 1.543 -0.038 -0.755 -1.420 -2.176 ----- RESID 193 (V): 3.329 -0.311 0.051 1.167 -0.282 ----- RESID 194 (N): -4.569 -0.175 -1.190 -0.749 -1.224 ----- RESID 195 (F): 0.265 0.006 -1.205 -0.583 -1.301 ----- RESID 196 (I): -1.078 -0.397 0.740 -1.622 -3.426 ----- RESID 197 (L): -3.351 -0.087 1.092 -0.535 -1.585 ----- RESID 198 (N): 1.960 -0.007 0.314 -1.310 -0.881 ----- RESID 199 (A): 2.899 -0.905 -0.746 -0.083 -2.850 ----- RESID 200 (K): -2.128 -0.520 -0.734 0.779 -0.149 ----- RESID 201 (D): -1.430 -0.207 0.848 -0.848 -1.012 ----- RESID 202 (G): 1.340 ----- 0.342 0.671 ----- ----- RESID 203 (I): 1.394 -0.661 0.645 0.243 -1.452 ----- RESID 204 (K): 4.253 -0.204 -1.323 -0.792 -0.614 ----- RESID 205 (A): -3.623 -0.051 -1.358 -2.216 0.125 ----- RESID 206 (H): 2.831 -0.123 -1.803 -0.751 0.335 ----- RESID 207 (R): 4.333 -0.359 -1.147 -1.385 -0.709 ----- RESID 208 (T): 2.691 -0.309 ----- 0.354 -1.307 ----- RESID 209 (P): ----- ----- -0.170 -0.230 1.921 ----- RESID 210 (S): 0.455 -0.062 -1.332 -2.031 0.252 ----- RESID 211 (R): 2.394 0.164 -2.199 -1.709 0.518 ----- RESID 212 (R): 1.371 0.039 -0.549 -2.227 0.097 ----- RESID 213 (G): 3.452 ----- -0.337 0.406 ----- ----- RESID 214 (F): -1.517 -0.173 ----- 0.057 -2.425 ----- RESID 216 (H): ----- ----- -1.160 1.095 0.872 ----- RESID 217 (N): 0.913 -0.320 0.228 1.718 1.702 ----- RESID 218 (S): -5.880 -0.361 ----- -1.383 -0.475 ----- DATA CS_STAT_INFO N RMS: 3.650 ppm Count: 198 Average Difference: 0.224 +/- 3.652 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 207 Average Difference: 0.074 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 1.282 ppm Count: 197 Average Difference: 0.181 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.510 ppm Count: 214 Average Difference: 0.319 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 1.717 ppm Count: 202 Average Difference: 0.269 +/- 1.700 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm