For BMRB entry 19806: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): N 114.847 114.847 115.233 -0.386 RESID 3 (S): HA 4.463 4.463 4.193 0.270 RESID 3 (S): CA 58.340 58.340 59.499 -1.159 RESID 3 (S): CB 63.457 63.457 63.825 -0.368 RESID 4 (E): N 121.498 121.498 119.570 1.928 RESID 4 (E): HA 4.332 4.332 4.527 -0.195 RESID 4 (E): CA 56.443 56.443 55.989 0.455 RESID 4 (E): CB 29.966 29.966 30.932 -0.966 RESID 5 (L): N 121.589 121.589 123.722 -2.133 RESID 5 (L): HA 4.437 4.437 4.845 -0.408 RESID 5 (L): CA 55.019 55.019 55.330 -0.311 RESID 5 (L): CB 42.243 42.243 44.069 -1.826 RESID 6 (T): N 113.708 113.708 114.277 -0.569 RESID 6 (T): HA 4.470 4.470 4.493 -0.023 RESID 6 (T): CA 61.409 61.409 61.473 -0.064 RESID 6 (T): CB 69.544 69.544 69.804 -0.260 RESID 7 (T): N 114.945 114.945 117.063 -2.118 RESID 7 (T): HA 4.415 4.415 4.028 0.387 RESID 7 (T): CA 61.435 61.435 64.020 -2.585 RESID 7 (T): CB 69.506 69.506 69.055 0.451 RESID 8 (Q): N 121.368 121.368 119.698 1.670 RESID 8 (Q): CA 55.684 55.684 56.006 -0.322 RESID 9 (D): N 120.595 120.595 120.730 -0.135 RESID 9 (D): HA 4.647 4.647 4.722 -0.075 RESID 9 (D): CA 54.115 54.115 54.020 0.095 RESID 9 (D): CB 41.328 41.328 41.722 -0.395 RESID 10 (G): N 106.984 106.984 106.709 0.275 RESID 10 (G): CA 44.495 44.495 44.675 -0.180 RESID 11 (E): N 120.879 120.879 121.313 -0.434 RESID 11 (E): HA 4.189 4.189 4.243 -0.054 RESID 11 (E): CA 56.510 56.510 56.434 0.076 RESID 11 (E): CB 33.069 33.069 31.382 1.687 RESID 12 (D): N 126.686 126.686 122.648 4.038 RESID 12 (D): HA 4.750 4.750 4.672 0.078 RESID 12 (D): CA 54.347 54.347 54.851 -0.504 RESID 12 (D): CB 42.771 42.771 41.778 0.993 RESID 13 (F): N 128.055 128.055 124.813 3.242 RESID 13 (F): HA 3.412 3.412 3.810 -0.398 RESID 13 (F): CA 62.551 62.551 61.839 0.712 RESID 13 (F): CB 38.833 38.833 39.342 -0.508 RESID 14 (K): N 117.498 117.498 119.026 -1.528 RESID 14 (K): HA 3.581 3.581 3.989 -0.408 RESID 14 (K): CA 59.461 59.461 59.251 0.210 RESID 14 (K): CB 31.344 31.344 31.708 -0.364 RESID 15 (S): N 113.775 113.775 114.233 -0.458 RESID 15 (S): HA 4.167 4.167 4.226 -0.059 RESID 15 (S): CA 61.099 61.099 61.510 -0.411 RESID 15 (S): CB 62.428 62.428 62.739 -0.311 RESID 16 (F): N 122.292 122.292 120.441 1.851 RESID 16 (F): HA 4.290 4.290 4.409 -0.119 RESID 16 (F): CA 59.773 59.773 59.566 0.207 RESID 16 (F): CB 37.175 37.175 38.580 -1.405 RESID 17 (L): N 122.472 122.472 120.978 1.494 RESID 17 (L): HA 2.850 2.850 3.137 -0.287 RESID 17 (L): CA 56.619 56.619 56.483 0.137 RESID 17 (L): CB 40.462 40.462 39.906 0.556 RESID 18 (D): N 117.331 117.331 119.709 -2.378 RESID 18 (D): HA 4.115 4.115 4.205 -0.090 RESID 18 (D): CA 56.395 56.395 57.956 -1.561 RESID 18 (D): CB 40.353 40.353 40.778 -0.424 RESID 19 (K): N 120.032 120.032 118.183 1.849 RESID 19 (K): HA 3.677 3.677 3.990 -0.313 RESID 19 (K): CA 59.067 59.067 58.134 0.933 RESID 19 (K): CB 31.936 31.936 32.347 -0.411 RESID 20 (F): N 119.607 119.607 120.463 -0.856 RESID 20 (F): HA 4.109 4.109 4.159 -0.050 RESID 20 (F): CA 62.090 62.090 61.154 0.936 RESID 20 (F): CB 40.469 40.469 38.989 1.480 RESID 21 (T): N 101.473 101.473 110.993 -9.520 RESID 21 (T): HA 4.259 4.259 3.952 0.307 RESID 21 (T): CA 61.774 61.774 65.126 -3.352 RESID 22 (S): N 111.453 111.453 115.390 -3.937 RESID 22 (S): HA 4.165 4.165 4.517 -0.352 RESID 22 (S): CA 58.215 58.215 57.902 0.313 RESID 22 (S): CB 64.570 64.570 64.277 0.293 RESID 23 (S): N 114.184 114.184 116.208 -2.024 RESID 23 (S): HA 4.764 4.764 4.817 -0.053 RESID 23 (S): CA 55.669 55.669 57.489 -1.820 RESID 23 (S): CB 64.011 64.011 64.743 -0.732 RESID 24 (A): N 133.370 133.370 131.653 1.717 RESID 24 (A): HA 3.956 3.956 4.070 -0.114 RESID 24 (A): CA 55.106 55.106 55.579 -0.473 RESID 24 (A): CB 19.835 19.835 19.224 0.611 RESID 25 (A): N 117.430 117.430 121.004 -3.574 RESID 25 (A): HA 4.317 4.317 4.372 -0.055 RESID 25 (A): CA 55.201 55.201 54.770 0.431 RESID 25 (A): CB 18.349 18.349 18.466 -0.117 RESID 26 (F): N 116.042 116.042 117.583 -1.541 RESID 26 (F): HA 4.310 4.310 4.518 -0.208 RESID 26 (F): CA 60.759 60.759 60.728 0.031 RESID 26 (F): CB 39.310 39.310 39.346 -0.036 RESID 27 (Q): N 121.820 121.820 120.769 1.051 RESID 27 (Q): HA 3.391 3.391 3.973 -0.582 RESID 27 (Q): CA 60.094 60.094 59.659 0.435 RESID 27 (Q): CB 27.457 27.457 28.383 -0.926 RESID 28 (Y): N 111.517 111.517 116.082 -4.565 RESID 28 (Y): HA 4.130 4.130 4.024 0.106 RESID 28 (Y): CA 62.357 62.357 59.628 2.729 RESID 28 (Y): CB 38.568 38.568 37.704 0.864 RESID 29 (T): N 106.324 106.324 109.177 -2.853 RESID 29 (T): HA 4.489 4.489 4.427 0.062 RESID 29 (T): CA 63.765 63.765 62.597 1.168 RESID 29 (T): CB 69.568 69.568 69.220 0.348 RESID 30 (R): N 117.696 117.696 119.240 -1.544 RESID 30 (R): HA 4.701 4.701 3.602 1.099 RESID 30 (R): CA 52.760 52.760 54.696 -1.936 RESID 30 (R): CB 35.047 35.047 30.720 4.327 RESID 31 (V): N 119.395 119.395 119.768 -0.373 RESID 31 (V): HA 4.230 4.230 4.469 -0.239 RESID 31 (V): CA 61.191 61.191 60.291 0.900 RESID 31 (V): CB 32.173 32.173 35.174 -3.001 RESID 32 (K): N 126.124 126.124 124.427 1.697 RESID 32 (K): HA 4.184 4.184 4.528 -0.344 RESID 32 (K): CA 53.958 53.958 54.583 -0.625 RESID 32 (K): CB 31.112 31.112 33.613 -2.501 RESID 33 (F): N 119.303 119.303 119.353 -0.050 RESID 33 (F): HA 4.514 4.514 4.958 -0.445 RESID 33 (F): CA 56.272 56.272 56.080 0.192 RESID 33 (F): CB 40.378 40.378 40.658 -0.281 RESID 34 (P): HA 4.968 4.968 4.853 0.115 RESID 34 (P): CA 61.633 61.633 63.437 -1.804 RESID 34 (P): CB 33.732 33.732 32.581 1.151 RESID 35 (L): N 120.016 120.016 114.767 5.249 RESID 35 (L): HA 4.222 4.222 3.836 0.386 RESID 35 (L): CA 54.840 54.840 55.720 -0.880 RESID 35 (L): CB 41.244 41.244 41.162 0.082 RESID 36 (K): N 117.066 117.066 119.429 -2.363 RESID 36 (K): HA 3.975 3.975 4.209 -0.234 RESID 36 (K): CA 60.247 60.247 58.043 2.204 RESID 36 (K): CB 32.832 32.832 32.739 0.093 RESID 37 (T): N 117.574 117.574 114.170 3.404 RESID 37 (T): HA 4.797 4.797 4.836 -0.039 RESID 37 (T): CA 60.396 60.396 59.034 1.362 RESID 38 (P): HA 5.019 5.019 4.864 0.155 RESID 38 (P): CA 61.923 61.923 62.310 -0.387 RESID 38 (P): CB 32.631 32.631 32.806 -0.175 RESID 39 (I): N 119.949 119.949 119.544 0.405 RESID 39 (I): HA 4.239 4.239 4.255 -0.016 RESID 39 (I): CA 62.133 62.133 61.971 0.162 RESID 40 (T): N 123.962 123.962 123.280 0.682 RESID 40 (T): HA 5.057 5.057 4.883 0.174 RESID 40 (T): CA 62.262 62.262 61.590 0.672 RESID 40 (T): CB 69.891 69.891 69.418 0.473 RESID 41 (L): N 125.633 125.633 128.136 -2.503 RESID 41 (L): HA 5.102 5.102 4.815 0.287 RESID 41 (L): CA 52.638 52.638 53.495 -0.857 RESID 41 (L): CB 45.180 45.180 44.199 0.981 RESID 42 (L): N 120.788 120.788 126.236 -5.448 RESID 42 (L): HA 4.748 4.748 4.523 0.225 RESID 42 (L): CA 53.724 53.724 55.294 -1.570 RESID 42 (L): CB 44.384 44.384 42.411 1.973 RESID 43 (A): N 123.073 123.073 130.471 -7.398 RESID 43 (A): HA 4.430 4.430 4.334 0.096 RESID 43 (A): CA 51.288 51.288 52.624 -1.336 RESID 43 (A): CB 20.014 20.014 19.446 0.568 RESID 44 (D): N 118.196 118.196 117.356 0.840 RESID 44 (D): HA 4.426 4.426 4.432 -0.006 RESID 44 (D): CA 56.028 56.028 56.376 -0.348 RESID 44 (D): CB 40.210 40.210 39.934 0.276 RESID 45 (D): N 115.018 115.018 119.575 -4.557 RESID 45 (D): HA 4.469 4.469 4.609 -0.140 RESID 45 (D): CA 53.794 53.794 54.245 -0.451 RESID 45 (D): CB 39.864 39.864 40.464 -0.600 RESID 46 (G): N 107.499 107.499 107.737 -0.238 RESID 46 (G): CA 45.914 45.914 46.170 -0.256 RESID 47 (E): N 117.331 117.331 117.370 -0.039 RESID 47 (E): HA 4.531 4.531 4.436 0.095 RESID 47 (E): CA 56.938 56.938 56.506 0.432 RESID 47 (E): CB 33.133 33.133 30.969 2.164 RESID 48 (T): N 118.462 118.462 119.355 -0.893 RESID 48 (T): HA 4.243 4.243 4.344 -0.101 RESID 48 (T): CA 62.834 62.834 62.399 0.435 RESID 48 (T): CB 68.649 68.649 68.987 -0.338 RESID 49 (E): N 123.834 123.834 128.340 -4.506 RESID 49 (E): HA 4.945 4.945 4.289 0.656 RESID 49 (E): CA 55.358 55.358 57.376 -2.018 RESID 49 (E): CB 31.395 31.395 30.029 1.366 RESID 50 (K): N 122.868 122.868 127.586 -4.718 RESID 50 (K): HA 4.641 4.641 4.690 -0.049 RESID 50 (K): CA 54.111 54.111 54.861 -0.750 RESID 50 (K): CB 35.312 35.312 34.969 0.343 RESID 51 (T): N 111.386 111.386 115.282 -3.896 RESID 51 (T): HA 5.619 5.619 5.139 0.480 RESID 51 (T): CA 58.980 58.980 61.518 -2.538 RESID 51 (T): CB 71.277 71.277 69.699 1.578 RESID 52 (F): N 120.631 120.631 119.115 1.516 RESID 52 (F): HA 4.963 4.963 4.853 0.110 RESID 52 (F): CA 54.129 54.129 55.529 -1.400 RESID 52 (F): CB 41.049 41.049 41.552 -0.503 RESID 53 (P): HA 4.448 4.448 4.453 -0.005 RESID 53 (P): CA 62.489 62.489 63.147 -0.658 RESID 53 (P): CB 32.240 32.240 31.915 0.325 RESID 54 (F): N 128.034 128.034 125.592 2.442 RESID 54 (F): HA 4.828 4.828 4.626 0.202 RESID 54 (F): CA 55.509 55.509 58.141 -2.632 RESID 54 (F): CB 37.028 37.028 40.582 -3.554 RESID 55 (T): N 111.757 111.757 119.055 -7.298 RESID 55 (T): HA 4.413 4.413 3.671 0.742 RESID 55 (T): CA 60.578 60.578 59.965 0.613 RESID 55 (T): CB 69.447 69.447 70.796 -1.349 RESID 56 (K): N 118.734 118.734 120.469 -1.735 RESID 56 (K): HA 2.482 2.482 4.170 -1.688 RESID 56 (K): CA 59.381 59.381 59.760 -0.379 RESID 56 (K): CB 33.250 33.250 31.955 1.295 RESID 57 (E): N 119.675 119.675 119.687 -0.012 RESID 57 (E): HA 4.269 4.269 4.096 0.173 RESID 57 (E): CA 57.152 57.152 58.908 -1.756 RESID 57 (E): CB 26.950 26.950 29.416 -2.466 RESID 58 (K): N 114.700 114.700 116.829 -2.129 RESID 58 (K): HA 4.312 4.312 4.544 -0.232 RESID 58 (K): CA 55.595 55.595 55.318 0.277 RESID 58 (K): CB 32.011 32.011 32.276 -0.265 RESID 59 (W): N 118.204 118.204 124.692 -6.488 RESID 59 (W): HA 5.099 5.099 5.373 -0.274 RESID 59 (W): CA 55.577 55.577 55.205 0.372 RESID 59 (W): CB 32.037 32.037 31.226 0.811 RESID 60 (P): HA 4.263 4.263 4.564 -0.301 RESID 60 (P): CA 59.721 59.721 62.414 -2.693 RESID 60 (P): CB 29.849 29.849 32.183 -2.334 RESID 61 (L): N 123.758 123.758 125.866 -2.108 RESID 61 (L): HA 3.639 3.639 4.214 -0.575 RESID 61 (L): CA 54.875 54.875 54.088 0.787 RESID 61 (L): CB 40.815 40.815 41.022 -0.207 RESID 62 (L): N 124.052 124.052 124.117 -0.065 RESID 62 (L): HA 4.355 4.355 4.372 -0.017 RESID 62 (L): CA 53.992 53.992 54.313 -0.321 RESID 62 (L): CB 44.686 44.686 42.832 1.854 RESID 63 (D): N 117.271 117.271 117.916 -0.645 RESID 63 (D): HA 5.033 5.033 5.126 -0.093 RESID 63 (D): CA 51.101 51.101 52.299 -1.198 RESID 63 (D): CB 43.345 43.345 42.715 0.630 RESID 64 (S): N 112.856 112.856 113.812 -0.956 RESID 64 (S): HA 3.865 3.865 4.314 -0.449 RESID 64 (S): CA 60.910 60.910 60.392 0.518 RESID 64 (S): CB 62.378 62.378 63.171 -0.793 RESID 65 (E): N 120.070 120.070 118.537 1.533 RESID 65 (E): HA 4.018 4.018 4.292 -0.274 RESID 65 (E): CA 58.343 58.343 58.265 0.078 RESID 65 (E): CB 28.887 28.887 29.400 -0.513 RESID 66 (T): N 115.852 115.852 115.019 0.833 RESID 66 (T): HA 3.991 3.991 4.223 -0.232 RESID 66 (T): CA 65.804 65.804 64.326 1.478 RESID 66 (T): CB 68.451 68.451 69.045 -0.594 RESID 67 (M): N 113.585 113.585 121.643 -8.058 RESID 67 (M): HA 4.267 4.267 4.670 -0.403 RESID 67 (M): CA 52.135 52.135 54.284 -2.149 RESID 67 (M): CB 28.963 28.963 30.452 -1.489 RESID 68 (K): N 118.462 118.462 121.635 -3.173 RESID 68 (K): HA 4.370 4.370 4.753 -0.383 RESID 68 (K): CA 55.482 55.482 55.310 0.172 RESID 68 (K): CB 34.179 34.179 35.982 -1.803 RESID 69 (E): N 121.700 121.700 123.096 -1.396 RESID 69 (E): HA 4.524 4.524 4.976 -0.452 RESID 69 (E): CA 55.942 55.942 55.565 0.377 RESID 69 (E): CB 30.424 30.424 30.920 -0.496 RESID 70 (E): N 123.445 123.445 125.023 -1.578 RESID 70 (E): HA 4.697 4.697 4.690 0.007 RESID 70 (E): CA 55.473 55.473 54.720 0.753 RESID 70 (E): CB 33.162 33.162 33.090 0.072 RESID 71 (R): N 122.150 122.150 121.586 0.564 RESID 71 (R): HA 5.151 5.151 4.720 0.431 RESID 71 (R): CA 55.448 55.448 55.743 -0.295 RESID 71 (R): CB 31.703 31.703 30.905 0.798 RESID 72 (I): N 125.686 125.686 123.795 1.891 RESID 72 (I): HA 4.596 4.596 4.102 0.494 RESID 72 (I): CA 59.512 59.512 62.089 -2.577 RESID 72 (I): CB 41.095 41.095 39.264 1.831 RESID 73 (T): N 121.600 121.600 122.867 -1.267 RESID 73 (T): HA 4.603 4.603 4.614 -0.011 RESID 73 (T): CA 61.937 61.937 61.152 0.785 RESID 73 (T): CB 68.669 68.669 68.116 0.553 RESID 74 (Q): N 124.607 124.607 126.576 -1.969 RESID 74 (Q): HA 4.581 4.581 4.523 0.058 RESID 74 (Q): CA 54.689 54.689 55.117 -0.429 RESID 74 (Q): CB 29.490 29.490 29.943 -0.453 RESID 75 (E): N 122.962 122.962 119.390 3.572 RESID 75 (E): HA 4.059 4.059 4.497 -0.438 RESID 75 (E): CA 58.845 58.845 56.772 2.073 RESID 75 (E): CB 29.573 29.573 30.462 -0.889 RESID 76 (E): N 115.466 115.466 119.702 -4.236 RESID 76 (E): HA 4.308 4.308 4.512 -0.204 RESID 76 (E): CA 56.777 56.777 56.687 0.090 RESID 76 (E): CB 29.072 29.072 29.798 -0.726 RESID 77 (G): N 106.771 106.771 108.601 -1.830 RESID 77 (G): CA 45.014 45.014 45.281 -0.266 RESID 78 (G): N 108.535 108.535 107.472 1.063 RESID 78 (G): CA 44.707 44.707 44.636 0.071 RESID 79 (I): N 121.066 121.066 121.309 -0.243 RESID 79 (I): HA 4.807 4.807 4.829 -0.022 RESID 79 (I): CA 60.343 60.343 61.139 -0.796 RESID 79 (I): CB 39.220 39.220 38.587 0.633 RESID 80 (Y): N 130.709 130.709 130.400 0.309 RESID 80 (Y): HA 4.264 4.264 4.342 -0.078 RESID 80 (Y): CA 58.161 58.161 57.470 0.691 RESID 80 (Y): CB 40.621 40.621 38.733 1.888 RESID 81 (V): N 126.965 126.965 127.553 -0.588 RESID 81 (V): HA 4.854 4.854 4.568 0.286 RESID 81 (V): CA 60.457 60.457 60.322 0.135 RESID 81 (V): CB 35.004 35.004 35.255 -0.251 RESID 82 (S): N 120.914 120.914 121.782 -0.868 RESID 82 (S): HA 5.185 5.185 4.728 0.457 RESID 82 (S): CA 55.260 55.260 56.911 -1.651 RESID 82 (S): CB 64.785 64.785 63.156 1.629 RESID 83 (K): N 119.415 119.415 124.910 -5.495 RESID 83 (K): HA 4.778 4.778 4.092 0.686 RESID 83 (K): CA 54.759 54.759 54.836 -0.077 RESID 83 (K): CB 35.514 35.514 36.449 -0.935 RESID 84 (F): N 119.220 119.220 120.172 -0.952 RESID 84 (F): HA 5.441 5.441 4.628 0.813 RESID 84 (F): CA 58.414 58.414 58.573 -0.159 RESID 84 (F): CB 37.523 37.523 39.397 -1.874 RESID 85 (T): N 119.257 119.257 113.039 6.218 RESID 85 (T): HA 4.057 4.057 4.392 -0.335 RESID 85 (T): CA 62.660 62.660 62.288 0.372 RESID 85 (T): CB 67.698 67.698 69.888 -2.190 RESID 86 (L): N 121.612 121.612 122.658 -1.046 RESID 86 (L): HA 4.598 4.598 4.718 -0.120 RESID 86 (L): CA 55.245 55.245 54.954 0.291 RESID 86 (L): CB 44.657 44.657 45.068 -0.411 RESID 87 (N): N 127.684 127.684 122.119 5.565 RESID 87 (N): HA 5.011 5.011 4.936 0.075 RESID 87 (N): CA 51.299 51.299 52.843 -1.544 RESID 87 (N): CB 38.595 38.595 39.628 -1.033 RESID 88 (E): N 120.509 120.509 122.683 -2.174 RESID 88 (E): HA 4.857 4.857 4.903 -0.046 RESID 88 (E): CA 54.382 54.382 53.285 1.097 RESID 88 (E): CB 29.808 29.808 31.605 -1.797 RESID 89 (P): HA 4.381 4.381 4.609 -0.228 RESID 89 (P): CA 65.898 65.898 64.933 0.965 RESID 89 (P): CB 32.351 32.351 32.270 0.081 RESID 90 (K): N 107.288 107.288 115.528 -8.240 RESID 90 (K): HA 4.684 4.684 4.375 0.309 RESID 90 (K): CA 54.979 54.979 56.041 -1.062 RESID 90 (K): CB 32.994 32.994 33.019 -0.025 RESID 91 (H): N 119.523 119.523 117.883 1.640 RESID 91 (H): HA 5.777 5.777 5.710 0.067 RESID 91 (H): CA 53.705 53.705 55.237 -1.532 RESID 91 (H): CB 32.194 32.194 32.823 -0.629 RESID 92 (K): N 122.527 122.527 126.583 -4.056 RESID 92 (K): HA 5.129 5.129 4.716 0.413 RESID 92 (K): CA 54.291 54.291 54.984 -0.694 RESID 92 (K): CB 37.479 37.479 35.148 2.332 RESID 93 (I): N 121.564 121.564 123.136 -1.572 RESID 93 (I): HA 5.310 5.310 4.359 0.951 RESID 93 (I): CA 61.137 61.137 59.148 1.989 RESID 93 (I): CB 41.088 41.088 38.742 2.345 RESID 94 (F): N 128.955 128.955 125.772 3.183 RESID 94 (F): HA 4.900 4.900 4.917 -0.017 RESID 94 (F): CA 55.843 55.843 56.773 -0.930 RESID 95 (E): N 124.809 124.809 127.274 -2.465 RESID 95 (E): HA 5.418 5.418 5.016 0.402 RESID 95 (E): CA 54.481 54.481 54.550 -0.069 RESID 95 (E): CB 35.160 35.160 32.921 2.239 RESID 96 (A): N 123.759 123.759 125.465 -1.706 RESID 96 (A): HA 5.379 5.379 5.220 0.159 RESID 96 (A): CA 49.541 49.541 49.871 -0.330 RESID 96 (A): CB 23.830 23.830 22.239 1.591 RESID 97 (G): N 106.592 106.592 109.172 -2.580 RESID 97 (G): CA 45.435 45.435 45.659 -0.224 RESID 98 (Y): N 119.250 119.250 119.413 -0.163 RESID 98 (Y): HA 4.818 4.818 4.833 -0.015 RESID 98 (Y): CA 59.387 59.387 59.146 0.241 RESID 98 (Y): CB 38.122 38.122 39.452 -1.330 RESID 99 (E): N 123.080 123.080 122.295 0.785 RESID 99 (E): HA 4.009 4.009 4.039 -0.030 RESID 99 (E): CA 58.409 58.409 59.393 -0.984 RESID 99 (E): CB 30.254 30.254 30.039 0.215 RESID 100 (E): N 116.459 116.459 118.266 -1.807 RESID 100 (E): HA 4.036 4.036 4.578 -0.542 RESID 100 (E): CA 57.404 57.404 56.328 1.077 RESID 100 (E): CB 27.576 27.576 29.291 -1.715 RESID 101 (S): N 113.069 113.069 115.832 -2.763 RESID 101 (S): HA 4.839 4.839 4.635 0.204 RESID 101 (S): CA 56.024 56.024 57.261 -1.237 RESID 101 (S): CB 64.806 64.806 64.603 0.203 RESID 102 (E): N 120.439 120.439 120.824 -0.385 RESID 102 (E): HA 4.389 4.389 4.499 -0.110 RESID 102 (E): CA 55.804 55.804 55.919 -0.115 RESID 102 (E): CB 29.985 29.985 30.388 -0.403 RESID 103 (V): N 118.899 118.899 115.801 3.098 RESID 103 (V): HA 4.086 4.086 4.378 -0.292 RESID 103 (V): CA 62.699 62.699 60.356 2.343 RESID 103 (V): CB 32.261 32.261 33.329 -1.068 RESID 104 (D): N 120.965 120.965 123.564 -2.599 RESID 104 (D): HA 5.003 5.003 4.793 0.210 RESID 104 (D): CA 54.914 54.914 57.291 -2.377 RESID 104 (D): CB 42.791 42.791 42.223 0.568 RESID 105 (L): N 120.365 120.365 116.605 3.760 RESID 105 (L): HA 5.295 5.295 5.061 0.234 RESID 105 (L): CA 54.431 54.431 54.186 0.245 RESID 105 (L): CB 46.001 46.001 44.494 1.507 RESID 106 (R): N 126.289 126.289 126.278 0.011 RESID 106 (R): HA 5.825 5.825 5.081 0.744 RESID 106 (R): CA 54.672 54.672 54.701 -0.029 RESID 106 (R): CB 33.920 33.920 33.927 -0.007 RESID 107 (V): N 126.145 126.145 122.988 3.157 RESID 107 (V): HA 4.679 4.679 4.411 0.268 RESID 107 (V): CA 61.671 61.671 60.326 1.345 RESID 107 (V): CB 35.350 35.350 34.493 0.857 RESID 108 (E): N 127.093 127.093 124.372 2.721 RESID 108 (E): HA 5.267 5.267 4.855 0.412 RESID 108 (E): CA 54.761 54.761 54.280 0.481 RESID 108 (E): CB 32.567 32.567 34.262 -1.695 RESID 109 (F): N 124.592 124.592 121.154 3.438 RESID 109 (F): HA 6.028 6.028 5.449 0.579 RESID 109 (F): CA 55.945 55.945 56.142 -0.197 RESID 109 (F): CB 43.099 43.099 42.436 0.663 RESID 110 (E): N 122.143 122.143 122.234 -0.091 RESID 110 (E): HA 5.193 5.193 5.419 -0.226 RESID 110 (E): CA 55.443 55.443 54.610 0.833 RESID 110 (E): CB 35.816 35.816 33.734 2.082 RESID 111 (L): N 129.616 129.616 125.927 3.689 RESID 111 (L): HA 3.808 3.808 3.511 0.297 RESID 111 (L): CA 53.470 53.470 54.400 -0.930 RESID 111 (L): CB 40.400 40.400 41.245 -0.845 RESID 112 (Q): N 124.742 124.742 126.336 -1.594 RESID 112 (Q): HA 4.439 4.439 4.420 0.019 RESID 112 (Q): CA 55.802 55.802 53.886 1.915 RESID 112 (Q): CB 28.753 28.753 30.031 -1.278 RESID 113 (A): N 121.195 121.195 123.567 -2.372 RESID 113 (A): HA 4.048 4.048 4.012 0.036 RESID 113 (A): CA 54.518 54.518 54.445 0.073 RESID 113 (A): CB 18.199 18.199 18.398 -0.199 RESID 114 (D): N 114.525 114.525 116.864 -2.339 RESID 114 (D): HA 4.399 4.399 4.420 -0.021 RESID 114 (D): CA 52.908 52.908 55.080 -2.172 RESID 114 (D): CB 39.058 39.058 40.644 -1.585 RESID 115 (G): N 107.526 107.526 106.765 0.761 RESID 115 (G): CA 45.784 45.784 45.752 0.032 RESID 116 (K): N 118.818 118.818 120.279 -1.461 RESID 116 (K): HA 4.450 4.450 4.535 -0.085 RESID 116 (K): CA 54.171 54.171 55.336 -1.165 RESID 116 (K): CB 35.039 35.039 33.199 1.840 RESID 117 (W): N 118.939 118.939 122.754 -3.815 RESID 117 (W): CA 56.956 56.956 58.062 -1.106 RESID 118 (Y): N 112.644 112.644 118.547 -5.903 RESID 118 (Y): HA 5.277 5.277 4.942 0.335 RESID 118 (Y): CA 56.219 56.219 56.874 -0.655 RESID 118 (Y): CB 43.282 43.282 42.079 1.203 RESID 119 (V): N 119.842 119.842 123.730 -3.888 RESID 119 (V): HA 4.515 4.515 4.571 -0.056 RESID 119 (V): CA 62.442 62.442 64.512 -2.070 RESID 120 (V): N 114.552 114.552 115.623 -1.071 RESID 120 (V): HA 4.738 4.738 4.518 0.220 RESID 120 (V): CA 59.595 59.595 60.500 -0.905 RESID 120 (V): CB 32.852 32.852 33.269 -0.417 RESID 121 (D): N 118.234 118.234 120.265 -2.031 RESID 121 (D): HA 5.263 5.263 5.145 0.118 RESID 121 (D): CA 53.663 53.663 53.813 -0.150 RESID 121 (D): CB 43.887 43.887 44.385 -0.498 RESID 122 (C): N 121.036 121.036 125.001 -3.965 RESID 122 (C): HA 5.571 5.571 4.717 0.854 RESID 122 (C): CA 57.052 57.052 57.237 -0.185 RESID 122 (C): CB 30.834 30.834 27.647 3.187 RESID 123 (Y): N 127.672 127.672 122.584 5.088 RESID 123 (Y): HA 5.010 5.010 4.650 0.360 RESID 123 (Y): CA 57.169 57.169 59.997 -2.828 RESID 123 (Y): CB 41.408 41.408 39.885 1.523 RESID 124 (T): N 120.833 120.833 121.362 -0.529 RESID 124 (T): HA 4.987 4.987 4.525 0.462 RESID 124 (T): CA 57.153 57.153 61.772 -4.619 RESID 124 (T): CB 68.607 68.607 69.035 -0.428 RESID 125 (G): N 114.347 114.347 109.984 4.363 RESID 125 (G): CA 46.328 46.328 46.344 -0.017 RESID 126 (W): N 119.918 119.918 121.953 -2.035 RESID 126 (W): HA 4.070 4.070 4.005 0.065 RESID 126 (W): CA 60.564 60.564 58.632 1.932 RESID 126 (W): CB 29.639 29.639 29.209 0.430 RESID 127 (Y): N 113.911 113.911 113.720 0.191 RESID 127 (Y): HA 4.994 4.994 4.681 0.313 RESID 127 (Y): CA 53.384 53.384 56.203 -2.819 RESID 127 (Y): CB 38.584 38.584 37.491 1.093 RESID 128 (G): N 105.181 105.181 108.229 -3.048 RESID 128 (G): CA 45.189 45.189 44.505 0.684 RESID 129 (Y): N 116.588 116.588 117.395 -0.807 RESID 129 (Y): HA 4.664 4.664 4.728 -0.064 RESID 129 (Y): CA 59.565 59.565 58.699 0.866 RESID 129 (Y): CB 38.853 38.853 38.116 0.737 RESID 130 (D): N 115.195 115.195 118.436 -3.241 RESID 130 (D): HA 4.385 4.385 4.818 -0.433 RESID 130 (D): CA 53.130 53.130 54.448 -1.318 RESID 130 (D): CB 38.685 38.685 41.455 -2.770 RESID 131 (L): N 124.887 124.887 121.913 2.974 RESID 131 (L): HA 4.481 4.481 4.849 -0.368 RESID 131 (L): CA 53.605 53.605 52.035 1.570 RESID 131 (L): CB 42.441 42.441 44.878 -2.437 RESID 132 (P): HA 4.683 4.683 4.717 -0.034 RESID 132 (P): CA 127.065 127.065 61.691 65.374 RESID 132 (P): CB 32.327 32.327 33.073 -0.746 RESID 133 (I): N 123.765 123.765 120.545 3.220 RESID 133 (I): HA 3.729 3.729 3.687 0.042 RESID 133 (I): CA 64.860 64.860 63.155 1.705 RESID 133 (I): CB 38.063 38.063 38.216 -0.153 RESID 134 (G): N 107.030 107.030 106.060 0.970 RESID 134 (G): CA 45.976 45.976 45.729 0.247 RESID 135 (E): N 116.566 116.566 120.947 -4.381 RESID 135 (E): HA 4.664 4.664 4.334 0.330 RESID 135 (E): CA 55.414 55.414 56.127 -0.713 RESID 135 (E): CB 30.195 30.195 29.063 1.132 RESID 136 (L): N 124.239 124.239 123.002 1.237 RESID 136 (L): HA 4.044 4.044 3.820 0.224 RESID 136 (L): CA 59.116 59.116 58.590 0.526 RESID 136 (L): CB 41.007 41.007 41.483 -0.476 RESID 137 (K): N 117.225 117.225 117.744 -0.519 RESID 137 (K): HA 3.863 3.863 3.776 0.087 RESID 137 (K): CA 60.455 60.455 59.417 1.038 RESID 137 (K): CB 31.203 31.203 31.784 -0.581 RESID 138 (Q): N 118.718 118.718 118.854 -0.136 RESID 138 (Q): HA 4.052 4.052 4.001 0.051 RESID 138 (Q): CA 57.875 57.875 59.099 -1.224 RESID 138 (Q): CB 28.235 28.235 27.669 0.566 RESID 139 (T): N 117.970 117.970 117.285 0.685 RESID 139 (T): HA 4.532 4.532 3.879 0.653 RESID 139 (T): CA 68.145 68.145 67.132 1.013 RESID 139 (T): CB 68.103 68.103 68.137 -0.034 RESID 140 (I): N 120.391 120.391 121.306 -0.915 RESID 140 (I): HA 3.727 3.727 3.554 0.173 RESID 140 (I): CA 65.256 65.256 64.712 0.544 RESID 140 (I): CB 38.113 38.113 36.996 1.117 RESID 141 (Q): N 118.917 118.917 119.247 -0.330 RESID 141 (Q): HA 4.015 4.015 3.952 0.063 RESID 141 (Q): CA 58.371 58.371 58.889 -0.518 RESID 141 (Q): CB 27.347 27.347 28.241 -0.894 RESID 142 (N): N 119.936 119.936 118.418 1.518 RESID 142 (N): HA 4.515 4.515 4.506 0.009 RESID 142 (N): CA 55.799 55.799 55.370 0.429 RESID 142 (N): CB 37.630 37.630 38.002 -0.372 RESID 143 (V): N 123.195 123.195 120.891 2.304 RESID 143 (V): HA 2.716 2.716 3.302 -0.586 RESID 143 (V): CA 66.497 66.497 66.598 -0.101 RESID 143 (V): CB 30.989 30.989 30.978 0.011 RESID 144 (K): N 120.348 120.348 117.287 3.061 RESID 144 (K): HA 3.881 3.881 3.979 -0.098 RESID 144 (K): CA 60.123 60.123 59.502 0.621 RESID 144 (K): CB 31.882 31.882 32.258 -0.376 RESID 145 (E): N 119.220 119.220 118.673 0.547 RESID 145 (E): HA 4.183 4.183 4.126 0.057 RESID 145 (E): CA 59.178 59.178 58.847 0.331 RESID 145 (E): CB 29.071 29.071 29.497 -0.426 RESID 146 (E): N 121.420 121.420 120.285 1.135 RESID 146 (E): HA 4.277 4.277 4.100 0.177 RESID 146 (E): CA 59.118 59.118 59.339 -0.221 RESID 146 (E): CB 28.342 28.342 29.685 -1.343 RESID 147 (N): N 119.197 119.197 116.705 2.492 RESID 147 (N): HA 4.568 4.568 4.616 -0.048 RESID 147 (N): CA 54.151 54.151 55.437 -1.286 RESID 147 (N): CB 37.373 37.373 38.130 -0.757 RESID 148 (A): N 123.672 123.672 122.538 1.134 RESID 148 (A): HA 4.123 4.123 4.324 -0.201 RESID 148 (A): CA 55.133 55.133 54.930 0.203 RESID 148 (A): CB 17.607 17.607 18.369 -0.762 RESID 149 (A): N 119.979 119.979 122.568 -2.589 RESID 149 (A): HA 4.261 4.261 3.955 0.306 RESID 149 (A): CA 54.645 54.645 54.877 -0.232 RESID 149 (A): CB 17.738 17.738 18.145 -0.407 RESID 150 (F): N 119.592 119.592 118.668 0.924 RESID 150 (F): HA 4.224 4.224 4.027 0.197 RESID 150 (F): CA 61.008 61.008 61.595 -0.587 RESID 150 (F): CB 39.062 39.062 39.417 -0.355 RESID 151 (K): N 116.869 116.869 118.342 -1.473 RESID 151 (K): HA 3.906 3.906 4.272 -0.366 RESID 151 (K): CA 58.770 58.770 58.722 0.048 RESID 151 (K): CB 32.741 32.741 32.299 0.442 RESID 152 (E): N 115.868 115.868 119.161 -3.293 RESID 152 (E): HA 4.053 4.053 4.198 -0.145 RESID 152 (E): CA 58.656 58.656 58.472 0.184 RESID 152 (E): CB 29.753 29.753 30.330 -0.577 RESID 153 (I): N 110.437 110.437 119.117 -8.680 RESID 153 (I): HA 4.176 4.176 3.829 0.347 RESID 153 (I): CA 61.034 61.034 62.891 -1.857 RESID 153 (I): CB 39.272 39.272 39.323 -0.051 RESID 154 (H): N 117.779 117.779 113.603 4.176 RESID 154 (H): HA 5.174 5.174 4.942 0.232 RESID 154 (H): CA 51.616 51.616 51.944 -0.328 RESID 154 (H): CB 28.547 28.547 28.152 0.395 N HA C CA CB H RESID 4 (E): 1.928 -0.195 ----- 0.455 -0.966 ----- RESID 5 (L): -2.133 -0.408 ----- -0.311 -1.826 ----- RESID 6 (T): -0.569 -0.023 ----- -0.064 -0.260 ----- RESID 7 (T): -2.118 0.387 ----- -2.585 0.451 ----- RESID 8 (Q): 1.670 ----- ----- -0.322 ----- ----- RESID 9 (D): -0.135 -0.075 ----- 0.095 -0.395 ----- RESID 10 (G): 0.275 ----- ----- -0.180 ----- ----- RESID 11 (E): -0.434 -0.054 ----- 0.076 1.687 ----- RESID 12 (D): 4.038 0.078 ----- -0.504 0.993 ----- RESID 13 (F): 3.242 -0.398 ----- 0.712 -0.508 ----- RESID 14 (K): -1.528 -0.408 ----- 0.210 -0.364 ----- RESID 15 (S): -0.458 -0.059 ----- -0.411 -0.311 ----- RESID 16 (F): 1.851 -0.119 ----- 0.207 -1.405 ----- RESID 17 (L): 1.494 -0.287 ----- 0.137 0.556 ----- RESID 18 (D): -2.378 -0.090 ----- -1.561 -0.424 ----- RESID 19 (K): 1.849 -0.313 ----- 0.933 -0.411 ----- RESID 20 (F): -0.856 -0.050 ----- 0.936 1.480 ----- RESID 21 (T): -9.520 0.307 ----- -3.352 ----- ----- RESID 22 (S): -3.937 -0.352 ----- 0.313 0.293 ----- RESID 23 (S): -2.024 -0.053 ----- -1.820 -0.732 ----- RESID 24 (A): 1.717 -0.114 ----- -0.473 0.611 ----- RESID 25 (A): -3.574 -0.055 ----- 0.431 -0.117 ----- RESID 26 (F): -1.541 -0.208 ----- 0.031 -0.036 ----- RESID 27 (Q): 1.051 -0.582 ----- 0.435 -0.926 ----- RESID 28 (Y): -4.565 0.106 ----- 2.729 0.864 ----- RESID 29 (T): -2.853 0.062 ----- 1.168 0.348 ----- RESID 30 (R): -1.544 1.099 ----- -1.936 4.327 ----- RESID 31 (V): -0.373 -0.239 ----- 0.900 -3.001 ----- RESID 32 (K): 1.697 -0.344 ----- -0.625 -2.501 ----- RESID 33 (F): -0.050 -0.445 ----- 0.192 -0.281 ----- RESID 34 (P): ----- 0.115 ----- -1.804 1.151 ----- RESID 35 (L): 5.249 0.386 ----- -0.880 0.082 ----- RESID 36 (K): -2.363 -0.234 ----- 2.204 0.093 ----- RESID 37 (T): 3.404 -0.039 ----- 1.362 ----- ----- RESID 38 (P): ----- 0.155 ----- -0.387 -0.175 ----- RESID 39 (I): 0.405 -0.016 ----- 0.162 ----- ----- RESID 40 (T): 0.682 0.174 ----- 0.672 0.473 ----- RESID 41 (L): -2.503 0.287 ----- -0.857 0.981 ----- RESID 42 (L): -5.448 0.225 ----- -1.570 1.973 ----- RESID 43 (A): -7.398 0.096 ----- -1.336 0.568 ----- RESID 44 (D): 0.840 -0.006 ----- -0.348 0.276 ----- RESID 45 (D): -4.557 -0.140 ----- -0.451 -0.600 ----- RESID 46 (G): -0.238 ----- ----- -0.256 ----- ----- RESID 47 (E): -0.039 0.095 ----- 0.432 2.164 ----- RESID 48 (T): -0.893 -0.101 ----- 0.435 -0.338 ----- RESID 49 (E): -4.506 0.656 ----- -2.018 1.366 ----- RESID 50 (K): -4.718 -0.049 ----- -0.750 0.343 ----- RESID 51 (T): -3.896 0.480 ----- -2.538 1.578 ----- RESID 52 (F): 1.516 0.110 ----- -1.400 -0.503 ----- RESID 53 (P): ----- -0.005 ----- -0.658 0.325 ----- RESID 54 (F): 2.442 0.202 ----- -2.632 -3.554 ----- RESID 55 (T): -7.298 0.742 ----- 0.613 -1.349 ----- RESID 56 (K): -1.735 -1.688 ----- -0.379 1.295 ----- RESID 57 (E): -0.012 0.173 ----- -1.756 -2.466 ----- RESID 58 (K): -2.129 -0.232 ----- 0.277 -0.265 ----- RESID 59 (W): -6.488 -0.274 ----- 0.372 0.811 ----- RESID 60 (P): ----- -0.301 ----- -2.693 -2.334 ----- RESID 61 (L): -2.108 -0.575 ----- 0.787 -0.207 ----- RESID 62 (L): -0.065 -0.017 ----- -0.321 1.854 ----- RESID 63 (D): -0.645 -0.093 ----- -1.198 0.630 ----- RESID 64 (S): -0.956 -0.449 ----- 0.518 -0.793 ----- RESID 65 (E): 1.533 -0.274 ----- 0.078 -0.513 ----- RESID 66 (T): 0.833 -0.232 ----- 1.478 -0.594 ----- RESID 67 (M): -8.058 -0.403 ----- -2.149 -1.489 ----- RESID 68 (K): -3.173 -0.383 ----- 0.172 -1.803 ----- RESID 69 (E): -1.396 -0.452 ----- 0.377 -0.496 ----- RESID 70 (E): -1.578 0.007 ----- 0.753 0.072 ----- RESID 71 (R): 0.564 0.431 ----- -0.295 0.798 ----- RESID 72 (I): 1.891 0.494 ----- -2.577 1.831 ----- RESID 73 (T): -1.267 -0.011 ----- 0.785 0.553 ----- RESID 74 (Q): -1.969 0.058 ----- -0.429 -0.453 ----- RESID 75 (E): 3.572 -0.438 ----- 2.073 -0.889 ----- RESID 76 (E): -4.236 -0.204 ----- 0.090 -0.726 ----- RESID 77 (G): -1.830 ----- ----- -0.266 ----- ----- RESID 78 (G): 1.063 ----- ----- 0.071 ----- ----- RESID 79 (I): -0.243 -0.022 ----- -0.796 0.633 ----- RESID 80 (Y): 0.309 -0.078 ----- 0.691 1.888 ----- RESID 81 (V): -0.588 0.286 ----- 0.135 -0.251 ----- RESID 82 (S): -0.868 0.457 ----- -1.651 1.629 ----- RESID 83 (K): -5.495 0.686 ----- -0.077 -0.935 ----- RESID 84 (F): -0.952 0.813 ----- -0.159 -1.874 ----- RESID 85 (T): 6.218 -0.335 ----- 0.372 -2.190 ----- RESID 86 (L): -1.046 -0.120 ----- 0.291 -0.411 ----- RESID 87 (N): 5.565 0.075 ----- -1.544 -1.033 ----- RESID 88 (E): -2.174 -0.046 ----- 1.097 -1.797 ----- RESID 89 (P): ----- -0.228 ----- 0.965 0.081 ----- RESID 90 (K): -8.240 0.309 ----- -1.062 -0.025 ----- RESID 91 (H): 1.640 0.067 ----- -1.532 -0.629 ----- RESID 92 (K): -4.056 0.413 ----- -0.694 2.332 ----- RESID 93 (I): -1.572 0.951 ----- 1.989 2.345 ----- RESID 94 (F): 3.183 -0.017 ----- -0.930 ----- ----- RESID 95 (E): -2.465 0.402 ----- -0.069 2.239 ----- RESID 96 (A): -1.706 0.159 ----- -0.330 1.591 ----- RESID 97 (G): -2.580 ----- ----- -0.224 ----- ----- RESID 98 (Y): -0.163 -0.015 ----- 0.241 -1.330 ----- RESID 99 (E): 0.785 -0.030 ----- -0.984 0.215 ----- RESID 100 (E): -1.807 -0.542 ----- 1.077 -1.715 ----- RESID 101 (S): -2.763 0.204 ----- -1.237 0.203 ----- RESID 102 (E): -0.385 -0.110 ----- -0.115 -0.403 ----- RESID 103 (V): 3.098 -0.292 ----- 2.343 -1.068 ----- RESID 104 (D): -2.599 0.210 ----- -2.377 0.568 ----- RESID 105 (L): 3.760 0.234 ----- 0.245 1.507 ----- RESID 106 (R): 0.011 0.744 ----- -0.029 -0.007 ----- RESID 107 (V): 3.157 0.268 ----- 1.345 0.857 ----- RESID 108 (E): 2.721 0.412 ----- 0.481 -1.695 ----- RESID 109 (F): 3.438 0.579 ----- -0.197 0.663 ----- RESID 110 (E): -0.091 -0.226 ----- 0.833 2.082 ----- RESID 111 (L): 3.689 0.297 ----- -0.930 -0.845 ----- RESID 112 (Q): -1.594 0.019 ----- 1.915 -1.278 ----- RESID 113 (A): -2.372 0.036 ----- 0.073 -0.199 ----- RESID 114 (D): -2.339 -0.021 ----- -2.172 -1.585 ----- RESID 115 (G): 0.761 ----- ----- 0.032 ----- ----- RESID 116 (K): -1.461 -0.085 ----- -1.165 1.840 ----- RESID 117 (W): -3.815 ----- ----- -1.106 ----- ----- RESID 118 (Y): -5.903 0.335 ----- -0.655 1.203 ----- RESID 119 (V): -3.888 -0.056 ----- -2.070 ----- ----- RESID 120 (V): -1.071 0.220 ----- -0.905 -0.417 ----- RESID 121 (D): -2.031 0.118 ----- -0.150 -0.498 ----- RESID 122 (C): -3.965 0.854 ----- -0.185 3.187 ----- RESID 123 (Y): 5.088 0.360 ----- -2.828 1.523 ----- RESID 124 (T): -0.529 0.462 ----- -4.619 -0.428 ----- RESID 125 (G): 4.363 ----- ----- -0.017 ----- ----- RESID 126 (W): -2.035 0.065 ----- 1.932 0.430 ----- RESID 127 (Y): 0.191 0.313 ----- -2.819 1.093 ----- RESID 128 (G): -3.048 ----- ----- 0.684 ----- ----- RESID 129 (Y): -0.807 -0.064 ----- 0.866 0.737 ----- RESID 130 (D): -3.241 -0.433 ----- -1.318 -2.770 ----- RESID 131 (L): 2.974 -0.368 ----- 1.570 -2.437 ----- RESID 132 (P): ----- -0.034 ----- 65.374 -0.746 ----- RESID 133 (I): 3.220 0.042 ----- 1.705 -0.153 ----- RESID 134 (G): 0.970 ----- ----- 0.247 ----- ----- RESID 135 (E): -4.381 0.330 ----- -0.713 1.132 ----- RESID 136 (L): 1.237 0.224 ----- 0.526 -0.476 ----- RESID 137 (K): -0.519 0.087 ----- 1.038 -0.581 ----- RESID 138 (Q): -0.136 0.051 ----- -1.224 0.566 ----- RESID 139 (T): 0.685 0.653 ----- 1.013 -0.034 ----- RESID 140 (I): -0.915 0.173 ----- 0.544 1.117 ----- RESID 141 (Q): -0.330 0.063 ----- -0.518 -0.894 ----- RESID 142 (N): 1.518 0.009 ----- 0.429 -0.372 ----- RESID 143 (V): 2.304 -0.586 ----- -0.101 0.011 ----- RESID 144 (K): 3.061 -0.098 ----- 0.621 -0.376 ----- RESID 145 (E): 0.547 0.057 ----- 0.331 -0.426 ----- RESID 146 (E): 1.135 0.177 ----- -0.221 -1.343 ----- RESID 147 (N): 2.492 -0.048 ----- -1.286 -0.757 ----- RESID 148 (A): 1.134 -0.201 ----- 0.203 -0.762 ----- RESID 149 (A): -2.589 0.306 ----- -0.232 -0.407 ----- RESID 150 (F): 0.924 0.197 ----- -0.587 -0.355 ----- RESID 151 (K): -1.473 -0.366 ----- 0.048 0.442 ----- RESID 152 (E): -3.293 -0.145 ----- 0.184 -0.577 ----- RESID 153 (I): -8.680 0.347 ----- -1.857 -0.051 ----- RESID 154 (H): 4.176 0.232 ----- -0.328 0.395 ----- DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 146 Average Difference: 0.709 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 150 Average Difference: -0.042 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.441 ppm Count: 152 Average Difference: -0.183 +/- 5.456 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 136 Average Difference: 0.038 +/- 1.266 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 3 (S): N 114.847 114.847 113.627 1.220 RESID 3 (S): HA 4.463 4.463 5.059 -0.596 RESID 3 (S): CA 58.340 58.340 57.321 1.019 RESID 3 (S): CB 63.457 63.457 65.950 -2.493 RESID 4 (E): N 121.498 121.498 120.907 0.591 RESID 4 (E): HA 4.332 4.332 4.532 -0.200 RESID 4 (E): CA 56.443 56.443 56.268 0.175 RESID 4 (E): CB 29.966 29.966 31.157 -1.191 RESID 5 (L): N 121.589 121.589 122.423 -0.834 RESID 5 (L): HA 4.437 4.437 5.220 -0.783 RESID 5 (L): CA 55.019 55.019 54.111 0.908 RESID 5 (L): CB 42.243 42.243 44.353 -2.110 RESID 6 (T): N 113.708 113.708 113.165 0.543 RESID 6 (T): HA 4.470 4.470 4.821 -0.351 RESID 6 (T): CA 61.409 61.409 62.072 -0.663 RESID 6 (T): CB 69.544 69.544 70.332 -0.788 RESID 7 (T): N 114.945 114.945 116.496 -1.551 RESID 7 (T): HA 4.415 4.415 4.509 -0.094 RESID 7 (T): CA 61.435 61.435 62.079 -0.644 RESID 7 (T): CB 69.506 69.506 70.051 -0.545 RESID 8 (Q): N 121.368 121.368 122.965 -1.597 RESID 8 (Q): CA 55.684 55.684 56.234 -0.550 RESID 9 (D): N 120.595 120.595 120.503 0.092 RESID 9 (D): HA 4.647 4.647 4.655 -0.008 RESID 9 (D): CA 54.115 54.115 54.111 0.004 RESID 9 (D): CB 41.328 41.328 41.699 -0.371 RESID 10 (G): N 106.984 106.984 107.460 -0.476 RESID 10 (G): CA 44.495 44.495 44.533 -0.038 RESID 11 (E): N 120.879 120.879 120.975 -0.096 RESID 11 (E): HA 4.189 4.189 4.265 -0.076 RESID 11 (E): CA 56.510 56.510 56.873 -0.363 RESID 11 (E): CB 33.069 33.069 30.913 2.156 RESID 12 (D): N 126.686 126.686 121.171 5.515 RESID 12 (D): HA 4.750 4.750 4.723 0.027 RESID 12 (D): CA 54.347 54.347 53.401 0.946 RESID 12 (D): CB 42.771 42.771 42.306 0.465 RESID 13 (F): N 128.055 128.055 120.028 8.027 RESID 13 (F): HA 3.412 3.412 4.014 -0.602 RESID 13 (F): CA 62.551 62.551 59.732 2.819 RESID 13 (F): CB 38.833 38.833 38.263 0.570 RESID 14 (K): N 117.498 117.498 116.395 1.103 RESID 14 (K): HA 3.581 3.581 4.285 -0.704 RESID 14 (K): CA 59.461 59.461 56.154 3.307 RESID 14 (K): CB 31.344 31.344 32.339 -0.995 RESID 15 (S): N 113.775 113.775 116.094 -2.319 RESID 15 (S): HA 4.167 4.167 4.287 -0.120 RESID 15 (S): CA 61.099 61.099 60.774 0.325 RESID 15 (S): CB 62.428 62.428 63.490 -1.062 RESID 16 (F): N 122.292 122.292 118.253 4.039 RESID 16 (F): HA 4.290 4.290 4.720 -0.430 RESID 16 (F): CA 59.773 59.773 57.976 1.797 RESID 16 (F): CB 37.175 37.175 38.669 -1.494 RESID 17 (L): N 122.472 122.472 123.211 -0.739 RESID 17 (L): HA 2.850 2.850 3.625 -0.775 RESID 17 (L): CA 56.619 56.619 57.835 -1.216 RESID 17 (L): CB 40.462 40.462 40.920 -0.458 RESID 18 (D): N 117.331 117.331 116.846 0.485 RESID 18 (D): HA 4.115 4.115 4.147 -0.032 RESID 18 (D): CA 56.395 56.395 56.858 -0.463 RESID 18 (D): CB 40.353 40.353 39.898 0.455 RESID 19 (K): N 120.032 120.032 119.194 0.838 RESID 19 (K): HA 3.677 3.677 3.867 -0.190 RESID 19 (K): CA 59.067 59.067 59.129 -0.062 RESID 19 (K): CB 31.936 31.936 32.382 -0.446 RESID 20 (F): N 119.607 119.607 116.866 2.741 RESID 20 (F): HA 4.109 4.109 4.510 -0.401 RESID 20 (F): CA 62.090 62.090 60.145 1.944 RESID 20 (F): CB 40.469 40.469 38.920 1.549 RESID 21 (T): N 101.473 101.473 112.221 -10.748 RESID 21 (T): HA 4.259 4.259 3.620 0.639 RESID 21 (T): CA 61.774 61.774 65.354 -3.580 RESID 22 (S): N 111.453 111.453 116.221 -4.768 RESID 22 (S): HA 4.165 4.165 4.296 -0.131 RESID 22 (S): CA 58.215 58.215 57.579 0.636 RESID 22 (S): CB 64.570 64.570 63.041 1.529 RESID 23 (S): N 114.184 114.184 115.400 -1.216 RESID 23 (S): HA 4.764 4.764 4.701 0.063 RESID 23 (S): CA 55.669 55.669 57.810 -2.142 RESID 23 (S): CB 64.011 64.011 66.307 -2.296 RESID 24 (A): N 133.370 133.370 125.070 8.300 RESID 24 (A): HA 3.956 3.956 4.900 -0.944 RESID 24 (A): CA 55.106 55.106 53.535 1.571 RESID 24 (A): CB 19.835 19.835 19.508 0.327 RESID 25 (A): N 117.430 117.430 120.231 -2.801 RESID 25 (A): HA 4.317 4.317 4.915 -0.598 RESID 25 (A): CA 55.201 55.201 53.888 1.313 RESID 25 (A): CB 18.349 18.349 18.480 -0.130 RESID 26 (F): N 116.042 116.042 117.068 -1.026 RESID 26 (F): HA 4.310 4.310 4.613 -0.303 RESID 26 (F): CA 60.759 60.759 58.698 2.061 RESID 26 (F): CB 39.310 39.310 39.436 -0.126 RESID 27 (Q): N 121.820 121.820 117.933 3.887 RESID 27 (Q): HA 3.391 3.391 4.161 -0.770 RESID 27 (Q): CA 60.094 60.094 58.677 1.417 RESID 27 (Q): CB 27.457 27.457 29.217 -1.760 RESID 28 (Y): N 111.517 111.517 116.302 -4.785 RESID 28 (Y): HA 4.130 4.130 4.081 0.049 RESID 28 (Y): CA 62.357 62.357 59.466 2.891 RESID 28 (Y): CB 38.568 38.568 38.529 0.039 RESID 29 (T): N 106.324 106.324 113.948 -7.624 RESID 29 (T): HA 4.489 4.489 4.449 0.040 RESID 29 (T): CA 63.765 63.765 60.989 2.776 RESID 29 (T): CB 69.568 69.568 66.684 2.884 RESID 30 (R): N 117.696 117.696 119.740 -2.044 RESID 30 (R): HA 4.701 4.701 4.147 0.554 RESID 30 (R): CA 52.760 52.760 55.614 -2.853 RESID 30 (R): CB 35.047 35.047 29.938 5.109 RESID 31 (V): N 119.395 119.395 119.503 -0.108 RESID 31 (V): HA 4.230 4.230 4.745 -0.515 RESID 31 (V): CA 61.191 61.191 61.029 0.162 RESID 31 (V): CB 32.173 32.173 36.157 -3.984 RESID 32 (K): N 126.124 126.124 124.403 1.721 RESID 32 (K): HA 4.184 4.184 4.725 -0.541 RESID 32 (K): CA 53.958 53.958 54.696 -0.738 RESID 32 (K): CB 31.112 31.112 33.189 -2.077 RESID 33 (F): N 119.303 119.303 123.354 -4.051 RESID 33 (F): HA 4.514 4.514 4.785 -0.271 RESID 33 (F): CA 56.272 56.272 55.287 0.985 RESID 33 (F): CB 40.378 40.378 38.500 1.878 RESID 34 (P): HA 4.968 4.968 4.649 0.319 RESID 34 (P): CA 61.633 61.633 62.484 -0.851 RESID 34 (P): CB 33.732 33.732 32.795 0.937 RESID 35 (L): N 120.016 120.016 117.203 2.813 RESID 35 (L): HA 4.222 4.222 4.121 0.101 RESID 35 (L): CA 54.840 54.840 53.728 1.112 RESID 35 (L): CB 41.244 41.244 42.897 -1.653 RESID 36 (K): N 117.066 117.066 118.010 -0.944 RESID 36 (K): HA 3.975 3.975 4.389 -0.414 RESID 36 (K): CA 60.247 60.247 57.421 2.826 RESID 36 (K): CB 32.832 32.832 33.491 -0.659 RESID 37 (T): N 117.574 117.574 117.712 -0.138 RESID 37 (T): HA 4.797 4.797 4.777 0.020 RESID 37 (T): CA 60.396 60.396 58.172 2.224 RESID 38 (P): HA 5.019 5.019 4.935 0.084 RESID 38 (P): CA 61.923 61.923 62.688 -0.765 RESID 38 (P): CB 32.631 32.631 32.748 -0.117 RESID 39 (I): N 119.949 119.949 117.832 2.117 RESID 39 (I): HA 4.239 4.239 4.322 -0.083 RESID 39 (I): CA 62.133 62.133 60.865 1.268 RESID 40 (T): N 123.962 123.962 119.057 4.905 RESID 40 (T): HA 5.057 5.057 4.857 0.200 RESID 40 (T): CA 62.262 62.262 62.239 0.023 RESID 40 (T): CB 69.891 69.891 69.487 0.404 RESID 41 (L): N 125.633 125.633 123.222 2.411 RESID 41 (L): HA 5.102 5.102 4.740 0.362 RESID 41 (L): CA 52.638 52.638 52.590 0.048 RESID 41 (L): CB 45.180 45.180 43.364 1.816 RESID 42 (L): N 120.788 120.788 122.489 -1.701 RESID 42 (L): HA 4.748 4.748 4.239 0.509 RESID 42 (L): CA 53.724 53.724 54.947 -1.224 RESID 42 (L): CB 44.384 44.384 42.238 2.146 RESID 43 (A): N 123.073 123.073 127.828 -4.755 RESID 43 (A): HA 4.430 4.430 4.245 0.185 RESID 43 (A): CA 51.288 51.288 52.296 -1.008 RESID 43 (A): CB 20.014 20.014 19.758 0.256 RESID 44 (D): N 118.196 118.196 118.383 -0.187 RESID 44 (D): HA 4.426 4.426 4.427 -0.001 RESID 44 (D): CA 56.028 56.028 56.588 -0.560 RESID 44 (D): CB 40.210 40.210 40.585 -0.375 RESID 45 (D): N 115.018 115.018 119.178 -4.160 RESID 45 (D): HA 4.469 4.469 4.519 -0.050 RESID 45 (D): CA 53.794 53.794 55.614 -1.820 RESID 45 (D): CB 39.864 39.864 41.230 -1.366 RESID 46 (G): N 107.499 107.499 106.346 1.153 RESID 46 (G): CA 45.914 45.914 44.998 0.916 RESID 47 (E): N 117.331 117.331 118.451 -1.120 RESID 47 (E): HA 4.531 4.531 4.475 0.056 RESID 47 (E): CA 56.938 56.938 55.591 1.347 RESID 47 (E): CB 33.133 33.133 30.604 2.529 RESID 48 (T): N 118.462 118.462 118.386 0.076 RESID 48 (T): HA 4.243 4.243 4.503 -0.260 RESID 48 (T): CA 62.834 62.834 61.566 1.268 RESID 48 (T): CB 68.649 68.649 69.468 -0.818 RESID 49 (E): N 123.834 123.834 128.354 -4.520 RESID 49 (E): HA 4.945 4.945 4.470 0.475 RESID 49 (E): CA 55.358 55.358 57.128 -1.770 RESID 49 (E): CB 31.395 31.395 29.611 1.784 RESID 50 (K): N 122.868 122.868 127.989 -5.121 RESID 50 (K): HA 4.641 4.641 4.705 -0.064 RESID 50 (K): CA 54.111 54.111 55.260 -1.149 RESID 50 (K): CB 35.312 35.312 34.523 0.789 RESID 51 (T): N 111.386 111.386 114.845 -3.459 RESID 51 (T): HA 5.619 5.619 4.896 0.723 RESID 51 (T): CA 58.980 58.980 60.825 -1.845 RESID 51 (T): CB 71.277 71.277 69.943 1.334 RESID 52 (F): N 120.631 120.631 120.077 0.554 RESID 52 (F): HA 4.963 4.963 4.831 0.132 RESID 52 (F): CA 54.129 54.129 54.909 -0.780 RESID 52 (F): CB 41.049 41.049 41.230 -0.181 RESID 53 (P): HA 4.448 4.448 4.147 0.301 RESID 53 (P): CA 62.489 62.489 62.660 -0.171 RESID 53 (P): CB 32.240 32.240 31.241 1.000 RESID 54 (F): N 128.034 128.034 123.164 4.870 RESID 54 (F): HA 4.828 4.828 4.639 0.189 RESID 54 (F): CA 55.509 55.509 54.980 0.529 RESID 54 (F): CB 37.028 37.028 36.750 0.278 RESID 55 (T): N 111.757 111.757 114.159 -2.402 RESID 55 (T): HA 4.413 4.413 4.363 0.050 RESID 55 (T): CA 60.578 60.578 60.888 -0.310 RESID 55 (T): CB 69.447 69.447 70.383 -0.936 RESID 56 (K): N 118.734 118.734 120.763 -2.029 RESID 56 (K): HA 2.482 2.482 4.006 -1.524 RESID 56 (K): CA 59.381 59.381 59.455 -0.074 RESID 56 (K): CB 33.250 33.250 31.887 1.363 RESID 57 (E): N 119.675 119.675 119.315 0.360 RESID 57 (E): HA 4.269 4.269 4.164 0.105 RESID 57 (E): CA 57.152 57.152 58.913 -1.761 RESID 57 (E): CB 26.950 26.950 29.316 -2.366 RESID 58 (K): N 114.700 114.700 119.084 -4.384 RESID 58 (K): HA 4.312 4.312 4.331 -0.019 RESID 58 (K): CA 55.595 55.595 55.905 -0.310 RESID 58 (K): CB 32.011 32.011 31.675 0.336 RESID 59 (W): N 118.204 118.204 123.256 -5.052 RESID 59 (W): HA 5.099 5.099 5.232 -0.133 RESID 59 (W): CA 55.577 55.577 54.444 1.133 RESID 59 (W): CB 32.037 32.037 31.995 0.042 RESID 60 (P): HA 4.263 4.263 4.409 -0.146 RESID 60 (P): CA 59.721 59.721 62.197 -2.476 RESID 60 (P): CB 29.849 29.849 31.342 -1.493 RESID 61 (L): N 123.758 123.758 124.758 -1.000 RESID 61 (L): HA 3.639 3.639 4.144 -0.505 RESID 61 (L): CA 54.875 54.875 55.691 -0.817 RESID 61 (L): CB 40.815 40.815 41.708 -0.893 RESID 62 (L): N 124.052 124.052 126.272 -2.220 RESID 62 (L): HA 4.355 4.355 4.414 -0.059 RESID 62 (L): CA 53.992 53.992 53.373 0.619 RESID 62 (L): CB 44.686 44.686 42.448 2.238 RESID 63 (D): N 117.271 117.271 116.084 1.187 RESID 63 (D): HA 5.033 5.033 5.041 -0.008 RESID 63 (D): CA 51.101 51.101 53.429 -2.328 RESID 63 (D): CB 43.345 43.345 43.772 -0.427 RESID 64 (S): N 112.856 112.856 115.431 -2.575 RESID 64 (S): HA 3.865 3.865 4.233 -0.368 RESID 64 (S): CA 60.910 60.910 60.993 -0.083 RESID 64 (S): CB 62.378 62.378 62.950 -0.572 RESID 65 (E): N 120.070 120.070 120.287 -0.217 RESID 65 (E): HA 4.018 4.018 4.196 -0.178 RESID 65 (E): CA 58.343 58.343 59.077 -0.734 RESID 65 (E): CB 28.887 28.887 29.028 -0.141 RESID 66 (T): N 115.852 115.852 113.442 2.410 RESID 66 (T): HA 3.991 3.991 4.260 -0.269 RESID 66 (T): CA 65.804 65.804 64.230 1.574 RESID 66 (T): CB 68.451 68.451 68.506 -0.055 RESID 67 (M): N 113.585 113.585 122.643 -9.058 RESID 67 (M): HA 4.267 4.267 4.684 -0.417 RESID 67 (M): CA 52.135 52.135 53.880 -1.745 RESID 67 (M): CB 28.963 28.963 32.001 -3.038 RESID 68 (K): N 118.462 118.462 120.997 -2.535 RESID 68 (K): HA 4.370 4.370 4.551 -0.181 RESID 68 (K): CA 55.482 55.482 55.449 0.033 RESID 68 (K): CB 34.179 34.179 34.215 -0.036 RESID 69 (E): N 121.700 121.700 124.929 -3.229 RESID 69 (E): HA 4.524 4.524 4.776 -0.252 RESID 69 (E): CA 55.942 55.942 56.518 -0.576 RESID 69 (E): CB 30.424 30.424 30.474 -0.050 RESID 70 (E): N 123.445 123.445 123.800 -0.355 RESID 70 (E): HA 4.697 4.697 4.410 0.287 RESID 70 (E): CA 55.473 55.473 55.621 -0.148 RESID 70 (E): CB 33.162 33.162 31.868 1.294 RESID 71 (R): N 122.150 122.150 121.994 0.156 RESID 71 (R): HA 5.151 5.151 4.564 0.587 RESID 71 (R): CA 55.448 55.448 55.071 0.377 RESID 71 (R): CB 31.703 31.703 30.802 0.901 RESID 72 (I): N 125.686 125.686 127.525 -1.839 RESID 72 (I): HA 4.596 4.596 4.168 0.428 RESID 72 (I): CA 59.512 59.512 61.316 -1.804 RESID 72 (I): CB 41.095 41.095 37.907 3.188 RESID 73 (T): N 121.600 121.600 122.901 -1.301 RESID 73 (T): HA 4.603 4.603 4.465 0.138 RESID 73 (T): CA 61.937 61.937 61.390 0.547 RESID 73 (T): CB 68.669 68.669 69.079 -0.410 RESID 74 (Q): N 124.607 124.607 127.131 -2.524 RESID 74 (Q): HA 4.581 4.581 4.586 -0.005 RESID 74 (Q): CA 54.689 54.689 54.265 0.424 RESID 74 (Q): CB 29.490 29.490 30.676 -1.186 RESID 75 (E): N 122.962 122.962 119.459 3.503 RESID 75 (E): HA 4.059 4.059 4.445 -0.386 RESID 75 (E): CA 58.845 58.845 57.085 1.760 RESID 75 (E): CB 29.573 29.573 30.137 -0.564 RESID 76 (E): N 115.466 115.466 118.947 -3.481 RESID 76 (E): HA 4.308 4.308 4.460 -0.152 RESID 76 (E): CA 56.777 56.777 56.991 -0.214 RESID 76 (E): CB 29.072 29.072 30.197 -1.125 RESID 77 (G): N 106.771 106.771 107.348 -0.577 RESID 77 (G): CA 45.014 45.014 44.339 0.675 RESID 78 (G): N 108.535 108.535 107.408 1.127 RESID 78 (G): CA 44.707 44.707 44.180 0.527 RESID 79 (I): N 121.066 121.066 121.458 -0.392 RESID 79 (I): HA 4.807 4.807 4.646 0.161 RESID 79 (I): CA 60.343 60.343 61.243 -0.901 RESID 79 (I): CB 39.220 39.220 38.053 1.167 RESID 80 (Y): N 130.709 130.709 129.697 1.012 RESID 80 (Y): HA 4.264 4.264 4.298 -0.034 RESID 80 (Y): CA 58.161 58.161 58.864 -0.703 RESID 80 (Y): CB 40.621 40.621 38.374 2.247 RESID 81 (V): N 126.965 126.965 127.509 -0.544 RESID 81 (V): HA 4.854 4.854 5.006 -0.152 RESID 81 (V): CA 60.457 60.457 60.006 0.451 RESID 81 (V): CB 35.004 35.004 35.151 -0.147 RESID 82 (S): N 120.914 120.914 126.974 -6.060 RESID 82 (S): HA 5.185 5.185 4.613 0.572 RESID 82 (S): CA 55.260 55.260 57.376 -2.116 RESID 82 (S): CB 64.785 64.785 62.577 2.208 RESID 83 (K): N 119.415 119.415 124.588 -5.173 RESID 83 (K): HA 4.778 4.778 4.841 -0.063 RESID 83 (K): CA 54.759 54.759 54.362 0.397 RESID 83 (K): CB 35.514 35.514 34.892 0.622 RESID 84 (F): N 119.220 119.220 116.154 3.066 RESID 84 (F): HA 5.441 5.441 5.576 -0.135 RESID 84 (F): CA 58.414 58.414 56.794 1.620 RESID 84 (F): CB 37.523 37.523 39.819 -2.296 RESID 85 (T): N 119.257 119.257 113.268 5.989 RESID 85 (T): HA 4.057 4.057 4.267 -0.210 RESID 85 (T): CA 62.660 62.660 62.134 0.526 RESID 85 (T): CB 67.698 67.698 69.172 -1.474 RESID 86 (L): N 121.612 121.612 123.169 -1.557 RESID 86 (L): HA 4.598 4.598 4.586 0.012 RESID 86 (L): CA 55.245 55.245 54.830 0.415 RESID 86 (L): CB 44.657 44.657 44.989 -0.332 RESID 87 (N): N 127.684 127.684 122.118 5.566 RESID 87 (N): HA 5.011 5.011 4.554 0.457 RESID 87 (N): CA 51.299 51.299 52.224 -0.925 RESID 87 (N): CB 38.595 38.595 37.898 0.697 RESID 88 (E): N 120.509 120.509 121.407 -0.898 RESID 88 (E): HA 4.857 4.857 4.723 0.134 RESID 88 (E): CA 54.382 54.382 53.767 0.615 RESID 88 (E): CB 29.808 29.808 30.433 -0.625 RESID 89 (P): HA 4.381 4.381 4.464 -0.083 RESID 89 (P): CA 65.898 65.898 64.936 0.962 RESID 89 (P): CB 32.351 32.351 32.161 0.190 RESID 90 (K): N 107.288 107.288 118.489 -11.201 RESID 90 (K): HA 4.684 4.684 4.730 -0.046 RESID 90 (K): CA 54.979 54.979 55.360 -0.381 RESID 90 (K): CB 32.994 32.994 32.213 0.781 RESID 91 (H): N 119.523 119.523 116.974 2.549 RESID 91 (H): HA 5.777 5.777 4.780 0.997 RESID 91 (H): CA 53.705 53.705 56.360 -2.655 RESID 91 (H): CB 32.194 32.194 32.692 -0.498 RESID 92 (K): N 122.527 122.527 126.343 -3.816 RESID 92 (K): HA 5.129 5.129 4.918 0.211 RESID 92 (K): CA 54.291 54.291 55.027 -0.736 RESID 92 (K): CB 37.479 37.479 36.268 1.211 RESID 93 (I): N 121.564 121.564 125.878 -4.314 RESID 93 (I): HA 5.310 5.310 4.400 0.910 RESID 93 (I): CA 61.137 61.137 58.689 2.448 RESID 93 (I): CB 41.088 41.088 37.095 3.993 RESID 94 (F): N 128.955 128.955 128.877 0.078 RESID 94 (F): HA 4.900 4.900 4.739 0.161 RESID 94 (F): CA 55.843 55.843 55.593 0.249 RESID 95 (E): N 124.809 124.809 126.102 -1.293 RESID 95 (E): HA 5.418 5.418 4.981 0.437 RESID 95 (E): CA 54.481 54.481 53.698 0.783 RESID 95 (E): CB 35.160 35.160 31.399 3.761 RESID 96 (A): N 123.759 123.759 126.195 -2.436 RESID 96 (A): HA 5.379 5.379 4.780 0.599 RESID 96 (A): CA 49.541 49.541 49.956 -0.415 RESID 96 (A): CB 23.830 23.830 21.043 2.787 RESID 97 (G): N 106.592 106.592 105.195 1.397 RESID 97 (G): CA 45.435 45.435 43.890 1.545 RESID 98 (Y): N 119.250 119.250 120.968 -1.718 RESID 98 (Y): HA 4.818 4.818 4.231 0.587 RESID 98 (Y): CA 59.387 59.387 57.835 1.552 RESID 98 (Y): CB 38.122 38.122 38.048 0.074 RESID 99 (E): N 123.080 123.080 123.334 -0.254 RESID 99 (E): HA 4.009 4.009 4.007 0.002 RESID 99 (E): CA 58.409 58.409 58.632 -0.223 RESID 99 (E): CB 30.254 30.254 30.111 0.143 RESID 100 (E): N 116.459 116.459 117.567 -1.108 RESID 100 (E): HA 4.036 4.036 4.544 -0.508 RESID 100 (E): CA 57.404 57.404 55.778 1.626 RESID 100 (E): CB 27.576 27.576 29.437 -1.861 RESID 101 (S): N 113.069 113.069 115.466 -2.397 RESID 101 (S): HA 4.839 4.839 4.535 0.304 RESID 101 (S): CA 56.024 56.024 57.603 -1.579 RESID 101 (S): CB 64.806 64.806 64.642 0.164 RESID 102 (E): N 120.439 120.439 119.643 0.796 RESID 102 (E): HA 4.389 4.389 4.364 0.025 RESID 102 (E): CA 55.804 55.804 55.853 -0.049 RESID 102 (E): CB 29.985 29.985 30.182 -0.197 RESID 103 (V): N 118.899 118.899 114.494 4.405 RESID 103 (V): HA 4.086 4.086 4.414 -0.328 RESID 103 (V): CA 62.699 62.699 59.796 2.903 RESID 103 (V): CB 32.261 32.261 34.747 -2.486 RESID 104 (D): N 120.965 120.965 119.443 1.522 RESID 104 (D): HA 5.003 5.003 4.805 0.198 RESID 104 (D): CA 54.914 54.914 53.709 1.205 RESID 104 (D): CB 42.791 42.791 43.954 -1.163 RESID 105 (L): N 120.365 120.365 118.450 1.915 RESID 105 (L): HA 5.295 5.295 4.650 0.645 RESID 105 (L): CA 54.431 54.431 55.620 -1.189 RESID 105 (L): CB 46.001 46.001 44.988 1.013 RESID 106 (R): N 126.289 126.289 124.887 1.402 RESID 106 (R): HA 5.825 5.825 5.299 0.526 RESID 106 (R): CA 54.672 54.672 54.806 -0.134 RESID 106 (R): CB 33.920 33.920 33.832 0.088 RESID 107 (V): N 126.145 126.145 123.624 2.521 RESID 107 (V): HA 4.679 4.679 4.536 0.143 RESID 107 (V): CA 61.671 61.671 61.576 0.095 RESID 107 (V): CB 35.350 35.350 33.343 2.007 RESID 108 (E): N 127.093 127.093 124.904 2.189 RESID 108 (E): HA 5.267 5.267 4.375 0.892 RESID 108 (E): CA 54.761 54.761 56.288 -1.527 RESID 108 (E): CB 32.567 32.567 31.077 1.490 RESID 109 (F): N 124.592 124.592 122.136 2.456 RESID 109 (F): HA 6.028 6.028 4.960 1.068 RESID 109 (F): CA 55.945 55.945 57.000 -1.055 RESID 109 (F): CB 43.099 43.099 40.275 2.824 RESID 110 (E): N 122.143 122.143 122.619 -0.476 RESID 110 (E): HA 5.193 5.193 5.185 0.008 RESID 110 (E): CA 55.443 55.443 54.644 0.799 RESID 110 (E): CB 35.816 35.816 33.972 1.844 RESID 111 (L): N 129.616 129.616 122.510 7.106 RESID 111 (L): HA 3.808 3.808 3.691 0.117 RESID 111 (L): CA 53.470 53.470 55.479 -2.009 RESID 111 (L): CB 40.400 40.400 42.274 -1.874 RESID 112 (Q): N 124.742 124.742 122.039 2.703 RESID 112 (Q): HA 4.439 4.439 4.328 0.111 RESID 112 (Q): CA 55.802 55.802 56.233 -0.431 RESID 112 (Q): CB 28.753 28.753 29.216 -0.463 RESID 113 (A): N 121.195 121.195 121.032 0.163 RESID 113 (A): HA 4.048 4.048 4.262 -0.214 RESID 113 (A): CA 54.518 54.518 51.711 2.807 RESID 113 (A): CB 18.199 18.199 19.113 -0.914 RESID 114 (D): N 114.525 114.525 114.236 0.289 RESID 114 (D): HA 4.399 4.399 4.166 0.233 RESID 114 (D): CA 52.908 52.908 54.577 -1.669 RESID 114 (D): CB 39.058 39.058 40.712 -1.654 RESID 115 (G): N 107.526 107.526 104.134 3.392 RESID 115 (G): CA 45.784 45.784 45.268 0.516 RESID 116 (K): N 118.818 118.818 120.920 -2.102 RESID 116 (K): HA 4.450 4.450 4.603 -0.153 RESID 116 (K): CA 54.171 54.171 55.055 -0.884 RESID 116 (K): CB 35.039 35.039 34.745 0.294 RESID 117 (W): N 118.939 118.939 124.460 -5.521 RESID 117 (W): CA 56.956 56.956 57.441 -0.484 RESID 118 (Y): N 112.644 112.644 120.194 -7.550 RESID 118 (Y): HA 5.277 5.277 4.808 0.469 RESID 118 (Y): CA 56.219 56.219 57.448 -1.229 RESID 118 (Y): CB 43.282 43.282 41.187 2.095 RESID 119 (V): N 119.842 119.842 124.490 -4.648 RESID 119 (V): HA 4.515 4.515 4.272 0.243 RESID 119 (V): CA 62.442 62.442 64.824 -2.382 RESID 120 (V): N 114.552 114.552 116.406 -1.854 RESID 120 (V): HA 4.738 4.738 4.504 0.234 RESID 120 (V): CA 59.595 59.595 60.365 -0.770 RESID 120 (V): CB 32.852 32.852 32.336 0.516 RESID 121 (D): N 118.234 118.234 119.401 -1.167 RESID 121 (D): HA 5.263 5.263 4.692 0.571 RESID 121 (D): CA 53.663 53.663 54.763 -1.100 RESID 121 (D): CB 43.887 43.887 44.236 -0.349 RESID 122 (C): N 121.036 121.036 125.675 -4.639 RESID 122 (C): HA 5.571 5.571 4.886 0.685 RESID 122 (C): CA 57.052 57.052 57.880 -0.828 RESID 122 (C): CB 30.834 30.834 27.897 2.937 RESID 123 (Y): N 127.672 127.672 128.589 -0.917 RESID 123 (Y): HA 5.010 5.010 4.791 0.219 RESID 123 (Y): CA 57.169 57.169 57.618 -0.449 RESID 123 (Y): CB 41.408 41.408 42.650 -1.242 RESID 124 (T): N 120.833 120.833 118.187 2.646 RESID 124 (T): HA 4.987 4.987 4.613 0.374 RESID 124 (T): CA 57.153 57.153 61.043 -3.890 RESID 124 (T): CB 68.607 68.607 70.765 -2.158 RESID 125 (G): N 114.347 114.347 111.583 2.764 RESID 125 (G): CA 46.328 46.328 46.366 -0.038 RESID 126 (W): N 119.918 119.918 121.758 -1.840 RESID 126 (W): HA 4.070 4.070 4.008 0.062 RESID 126 (W): CA 60.564 60.564 59.020 1.544 RESID 126 (W): CB 29.639 29.639 29.364 0.275 RESID 127 (Y): N 113.911 113.911 117.043 -3.132 RESID 127 (Y): HA 4.994 4.994 4.681 0.313 RESID 127 (Y): CA 53.384 53.384 57.574 -4.190 RESID 127 (Y): CB 38.584 38.584 37.070 1.514 RESID 128 (G): N 105.181 105.181 108.733 -3.552 RESID 128 (G): CA 45.189 45.189 45.472 -0.283 RESID 129 (Y): N 116.588 116.588 120.843 -4.255 RESID 129 (Y): HA 4.664 4.664 4.578 0.086 RESID 129 (Y): CA 59.565 59.565 58.626 0.939 RESID 129 (Y): CB 38.853 38.853 36.495 2.358 RESID 130 (D): N 115.195 115.195 120.759 -5.564 RESID 130 (D): HA 4.385 4.385 4.733 -0.348 RESID 130 (D): CA 53.130 53.130 54.717 -1.587 RESID 130 (D): CB 38.685 38.685 43.221 -4.536 RESID 131 (L): N 124.887 124.887 121.277 3.610 RESID 131 (L): HA 4.481 4.481 4.873 -0.392 RESID 131 (L): CA 53.605 53.605 51.985 1.620 RESID 131 (L): CB 42.441 42.441 44.066 -1.625 RESID 132 (P): HA 4.683 4.683 4.461 0.222 RESID 132 (P): CA 127.065 127.065 62.660 64.405 RESID 132 (P): CB 32.327 32.327 32.696 -0.369 RESID 133 (I): N 123.765 123.765 118.578 5.187 RESID 133 (I): HA 3.729 3.729 4.054 -0.325 RESID 133 (I): CA 64.860 64.860 61.394 3.466 RESID 133 (I): CB 38.063 38.063 38.102 -0.039 RESID 134 (G): N 107.030 107.030 107.565 -0.535 RESID 134 (G): CA 45.976 45.976 45.071 0.906 RESID 135 (E): N 116.566 116.566 119.774 -3.208 RESID 135 (E): HA 4.664 4.664 4.244 0.420 RESID 135 (E): CA 55.414 55.414 57.690 -2.276 RESID 135 (E): CB 30.195 30.195 29.475 0.720 RESID 136 (L): N 124.239 124.239 121.491 2.748 RESID 136 (L): HA 4.044 4.044 3.896 0.148 RESID 136 (L): CA 59.116 59.116 58.998 0.118 RESID 136 (L): CB 41.007 41.007 41.762 -0.755 RESID 137 (K): N 117.225 117.225 116.755 0.470 RESID 137 (K): HA 3.863 3.863 3.910 -0.047 RESID 137 (K): CA 60.455 60.455 59.717 0.738 RESID 137 (K): CB 31.203 31.203 31.752 -0.549 RESID 138 (Q): N 118.718 118.718 118.005 0.713 RESID 138 (Q): HA 4.052 4.052 4.238 -0.186 RESID 138 (Q): CA 57.875 57.875 58.451 -0.576 RESID 138 (Q): CB 28.235 28.235 28.210 0.025 RESID 139 (T): N 117.970 117.970 117.786 0.184 RESID 139 (T): HA 4.532 4.532 4.101 0.431 RESID 139 (T): CA 68.145 68.145 66.510 1.635 RESID 139 (T): CB 68.103 68.103 68.458 -0.355 RESID 140 (I): N 120.391 120.391 121.219 -0.828 RESID 140 (I): HA 3.727 3.727 3.824 -0.097 RESID 140 (I): CA 65.256 65.256 65.177 0.079 RESID 140 (I): CB 38.113 38.113 37.458 0.655 RESID 141 (Q): N 118.917 118.917 116.331 2.586 RESID 141 (Q): HA 4.015 4.015 4.081 -0.066 RESID 141 (Q): CA 58.371 58.371 58.485 -0.114 RESID 141 (Q): CB 27.347 27.347 28.253 -0.906 RESID 142 (N): N 119.936 119.936 118.957 0.979 RESID 142 (N): HA 4.515 4.515 4.628 -0.113 RESID 142 (N): CA 55.799 55.799 55.958 -0.159 RESID 142 (N): CB 37.630 37.630 38.956 -1.325 RESID 143 (V): N 123.195 123.195 120.329 2.866 RESID 143 (V): HA 2.716 2.716 3.204 -0.488 RESID 143 (V): CA 66.497 66.497 66.431 0.066 RESID 143 (V): CB 30.989 30.989 30.734 0.255 RESID 144 (K): N 120.348 120.348 119.047 1.301 RESID 144 (K): HA 3.881 3.881 3.903 -0.022 RESID 144 (K): CA 60.123 60.123 60.466 -0.343 RESID 144 (K): CB 31.882 31.882 32.082 -0.200 RESID 145 (E): N 119.220 119.220 119.003 0.217 RESID 145 (E): HA 4.183 4.183 4.029 0.154 RESID 145 (E): CA 59.178 59.178 59.598 -0.420 RESID 145 (E): CB 29.071 29.071 29.405 -0.334 RESID 146 (E): N 121.420 121.420 119.270 2.150 RESID 146 (E): HA 4.277 4.277 4.085 0.192 RESID 146 (E): CA 59.118 59.118 59.505 -0.387 RESID 146 (E): CB 28.342 28.342 29.562 -1.220 RESID 147 (N): N 119.197 119.197 117.817 1.380 RESID 147 (N): HA 4.568 4.568 4.561 0.007 RESID 147 (N): CA 54.151 54.151 55.748 -1.597 RESID 147 (N): CB 37.373 37.373 37.958 -0.585 RESID 148 (A): N 123.672 123.672 123.098 0.574 RESID 148 (A): HA 4.123 4.123 4.083 0.040 RESID 148 (A): CA 55.133 55.133 55.353 -0.221 RESID 148 (A): CB 17.607 17.607 18.110 -0.503 RESID 149 (A): N 119.979 119.979 120.513 -0.534 RESID 149 (A): HA 4.261 4.261 4.293 -0.032 RESID 149 (A): CA 54.645 54.645 54.804 -0.159 RESID 149 (A): CB 17.738 17.738 18.608 -0.870 RESID 150 (F): N 119.592 119.592 119.972 -0.380 RESID 150 (F): HA 4.224 4.224 4.196 0.028 RESID 150 (F): CA 61.008 61.008 60.944 0.064 RESID 150 (F): CB 39.062 39.062 39.536 -0.474 RESID 151 (K): N 116.869 116.869 119.338 -2.469 RESID 151 (K): HA 3.906 3.906 4.158 -0.252 RESID 151 (K): CA 58.770 58.770 58.787 -0.017 RESID 151 (K): CB 32.741 32.741 32.044 0.697 RESID 152 (E): N 115.868 115.868 119.864 -3.996 RESID 152 (E): HA 4.053 4.053 4.114 -0.061 RESID 152 (E): CA 58.656 58.656 58.703 -0.047 RESID 152 (E): CB 29.753 29.753 29.975 -0.222 RESID 153 (I): N 110.437 110.437 116.987 -6.550 RESID 153 (I): HA 4.176 4.176 3.979 0.197 RESID 153 (I): CA 61.034 61.034 62.794 -1.760 RESID 153 (I): CB 39.272 39.272 39.224 0.048 RESID 154 (H): N 117.779 117.779 117.270 0.509 RESID 154 (H): HA 5.174 5.174 4.815 0.359 RESID 154 (H): CA 51.616 51.616 52.435 -0.819 RESID 154 (H): CB 28.547 28.547 30.544 -1.997 N HA C CA CB H RESID 4 (E): 0.591 -0.200 ----- 0.175 -1.191 ----- RESID 5 (L): -0.834 -0.783 ----- 0.908 -2.110 ----- RESID 6 (T): 0.543 -0.351 ----- -0.663 -0.788 ----- RESID 7 (T): -1.551 -0.094 ----- -0.644 -0.545 ----- RESID 8 (Q): -1.597 ----- ----- -0.550 ----- ----- RESID 9 (D): 0.092 -0.008 ----- 0.004 -0.371 ----- RESID 10 (G): -0.476 ----- ----- -0.038 ----- ----- RESID 11 (E): -0.096 -0.076 ----- -0.363 2.156 ----- RESID 12 (D): 5.515 0.027 ----- 0.946 0.465 ----- RESID 13 (F): 8.027 -0.602 ----- 2.819 0.570 ----- RESID 14 (K): 1.103 -0.704 ----- 3.307 -0.995 ----- RESID 15 (S): -2.319 -0.120 ----- 0.325 -1.062 ----- RESID 16 (F): 4.039 -0.430 ----- 1.797 -1.494 ----- RESID 17 (L): -0.739 -0.775 ----- -1.216 -0.458 ----- RESID 18 (D): 0.485 -0.032 ----- -0.463 0.455 ----- RESID 19 (K): 0.838 -0.190 ----- -0.062 -0.446 ----- RESID 20 (F): 2.741 -0.401 ----- 1.944 1.549 ----- RESID 21 (T): -10.748 0.639 ----- -3.580 ----- ----- RESID 22 (S): -4.768 -0.131 ----- 0.636 1.529 ----- RESID 23 (S): -1.216 0.063 ----- -2.142 -2.296 ----- RESID 24 (A): 8.300 -0.944 ----- 1.571 0.327 ----- RESID 25 (A): -2.801 -0.598 ----- 1.313 -0.130 ----- RESID 26 (F): -1.026 -0.303 ----- 2.061 -0.126 ----- RESID 27 (Q): 3.887 -0.770 ----- 1.417 -1.760 ----- RESID 28 (Y): -4.785 0.049 ----- 2.891 0.039 ----- RESID 29 (T): -7.624 0.040 ----- 2.776 2.884 ----- RESID 30 (R): -2.044 0.554 ----- -2.853 5.109 ----- RESID 31 (V): -0.108 -0.515 ----- 0.162 -3.984 ----- RESID 32 (K): 1.721 -0.541 ----- -0.738 -2.077 ----- RESID 33 (F): -4.051 -0.271 ----- 0.985 1.878 ----- RESID 34 (P): ----- 0.319 ----- -0.851 0.937 ----- RESID 35 (L): 2.813 0.101 ----- 1.112 -1.653 ----- RESID 36 (K): -0.944 -0.414 ----- 2.826 -0.659 ----- RESID 37 (T): -0.138 0.020 ----- 2.224 ----- ----- RESID 38 (P): ----- 0.084 ----- -0.765 -0.117 ----- RESID 39 (I): 2.117 -0.083 ----- 1.268 ----- ----- RESID 40 (T): 4.905 0.200 ----- 0.023 0.404 ----- RESID 41 (L): 2.411 0.362 ----- 0.048 1.816 ----- RESID 42 (L): -1.701 0.509 ----- -1.224 2.146 ----- RESID 43 (A): -4.755 0.185 ----- -1.008 0.256 ----- RESID 44 (D): -0.187 -0.001 ----- -0.560 -0.375 ----- RESID 45 (D): -4.160 -0.050 ----- -1.820 -1.366 ----- RESID 46 (G): 1.153 ----- ----- 0.916 ----- ----- RESID 47 (E): -1.120 0.056 ----- 1.347 2.529 ----- RESID 48 (T): 0.076 -0.260 ----- 1.268 -0.818 ----- RESID 49 (E): -4.520 0.475 ----- -1.770 1.784 ----- RESID 50 (K): -5.121 -0.064 ----- -1.149 0.789 ----- RESID 51 (T): -3.459 0.723 ----- -1.845 1.334 ----- RESID 52 (F): 0.554 0.132 ----- -0.780 -0.181 ----- RESID 53 (P): ----- 0.301 ----- -0.171 1.000 ----- RESID 54 (F): 4.870 0.189 ----- 0.529 0.278 ----- RESID 55 (T): -2.402 0.050 ----- -0.310 -0.936 ----- RESID 56 (K): -2.029 -1.524 ----- -0.074 1.363 ----- RESID 57 (E): 0.360 0.105 ----- -1.761 -2.366 ----- RESID 58 (K): -4.384 -0.019 ----- -0.310 0.336 ----- RESID 59 (W): -5.052 -0.133 ----- 1.133 0.042 ----- RESID 60 (P): ----- -0.146 ----- -2.476 -1.493 ----- RESID 61 (L): -1.000 -0.505 ----- -0.817 -0.893 ----- RESID 62 (L): -2.220 -0.059 ----- 0.619 2.238 ----- RESID 63 (D): 1.187 -0.008 ----- -2.328 -0.427 ----- RESID 64 (S): -2.575 -0.368 ----- -0.083 -0.572 ----- RESID 65 (E): -0.217 -0.178 ----- -0.734 -0.141 ----- RESID 66 (T): 2.410 -0.269 ----- 1.574 -0.055 ----- RESID 67 (M): -9.058 -0.417 ----- -1.745 -3.038 ----- RESID 68 (K): -2.535 -0.181 ----- 0.033 -0.036 ----- RESID 69 (E): -3.229 -0.252 ----- -0.576 -0.050 ----- RESID 70 (E): -0.355 0.287 ----- -0.148 1.294 ----- RESID 71 (R): 0.156 0.587 ----- 0.377 0.901 ----- RESID 72 (I): -1.839 0.428 ----- -1.804 3.188 ----- RESID 73 (T): -1.301 0.138 ----- 0.547 -0.410 ----- RESID 74 (Q): -2.524 -0.005 ----- 0.424 -1.186 ----- RESID 75 (E): 3.503 -0.386 ----- 1.760 -0.564 ----- RESID 76 (E): -3.481 -0.152 ----- -0.214 -1.125 ----- RESID 77 (G): -0.577 ----- ----- 0.675 ----- ----- RESID 78 (G): 1.127 ----- ----- 0.527 ----- ----- RESID 79 (I): -0.392 0.161 ----- -0.901 1.167 ----- RESID 80 (Y): 1.012 -0.034 ----- -0.703 2.247 ----- RESID 81 (V): -0.544 -0.152 ----- 0.451 -0.147 ----- RESID 82 (S): -6.060 0.572 ----- -2.116 2.208 ----- RESID 83 (K): -5.173 -0.063 ----- 0.397 0.622 ----- RESID 84 (F): 3.066 -0.135 ----- 1.620 -2.296 ----- RESID 85 (T): 5.989 -0.210 ----- 0.526 -1.474 ----- RESID 86 (L): -1.557 0.012 ----- 0.415 -0.332 ----- RESID 87 (N): 5.566 0.457 ----- -0.925 0.697 ----- RESID 88 (E): -0.898 0.134 ----- 0.615 -0.625 ----- RESID 89 (P): ----- -0.083 ----- 0.962 0.190 ----- RESID 90 (K): -11.201 -0.046 ----- -0.381 0.781 ----- RESID 91 (H): 2.549 0.997 ----- -2.655 -0.498 ----- RESID 92 (K): -3.816 0.211 ----- -0.736 1.211 ----- RESID 93 (I): -4.314 0.910 ----- 2.448 3.993 ----- RESID 94 (F): 0.078 0.161 ----- 0.249 ----- ----- RESID 95 (E): -1.293 0.437 ----- 0.783 3.761 ----- RESID 96 (A): -2.436 0.599 ----- -0.415 2.787 ----- RESID 97 (G): 1.397 ----- ----- 1.545 ----- ----- RESID 98 (Y): -1.718 0.587 ----- 1.552 0.074 ----- RESID 99 (E): -0.254 0.002 ----- -0.223 0.143 ----- RESID 100 (E): -1.108 -0.508 ----- 1.626 -1.861 ----- RESID 101 (S): -2.397 0.304 ----- -1.579 0.164 ----- RESID 102 (E): 0.796 0.025 ----- -0.049 -0.197 ----- RESID 103 (V): 4.405 -0.328 ----- 2.903 -2.486 ----- RESID 104 (D): 1.522 0.198 ----- 1.205 -1.163 ----- RESID 105 (L): 1.915 0.645 ----- -1.189 1.013 ----- RESID 106 (R): 1.402 0.526 ----- -0.134 0.088 ----- RESID 107 (V): 2.521 0.143 ----- 0.095 2.007 ----- RESID 108 (E): 2.189 0.892 ----- -1.527 1.490 ----- RESID 109 (F): 2.456 1.068 ----- -1.055 2.824 ----- RESID 110 (E): -0.476 0.008 ----- 0.799 1.844 ----- RESID 111 (L): 7.106 0.117 ----- -2.009 -1.874 ----- RESID 112 (Q): 2.703 0.111 ----- -0.431 -0.463 ----- RESID 113 (A): 0.163 -0.214 ----- 2.807 -0.914 ----- RESID 114 (D): 0.289 0.233 ----- -1.669 -1.654 ----- RESID 115 (G): 3.392 ----- ----- 0.516 ----- ----- RESID 116 (K): -2.102 -0.153 ----- -0.884 0.294 ----- RESID 117 (W): -5.521 ----- ----- -0.484 ----- ----- RESID 118 (Y): -7.550 0.469 ----- -1.229 2.095 ----- RESID 119 (V): -4.648 0.243 ----- -2.382 ----- ----- RESID 120 (V): -1.854 0.234 ----- -0.770 0.516 ----- RESID 121 (D): -1.167 0.571 ----- -1.100 -0.349 ----- RESID 122 (C): -4.639 0.685 ----- -0.828 2.937 ----- RESID 123 (Y): -0.917 0.219 ----- -0.449 -1.242 ----- RESID 124 (T): 2.646 0.374 ----- -3.890 -2.158 ----- RESID 125 (G): 2.764 ----- ----- -0.038 ----- ----- RESID 126 (W): -1.840 0.062 ----- 1.544 0.275 ----- RESID 127 (Y): -3.132 0.313 ----- -4.190 1.514 ----- RESID 128 (G): -3.552 ----- ----- -0.283 ----- ----- RESID 129 (Y): -4.255 0.086 ----- 0.939 2.358 ----- RESID 130 (D): -5.564 -0.348 ----- -1.587 -4.536 ----- RESID 131 (L): 3.610 -0.392 ----- 1.620 -1.625 ----- RESID 132 (P): ----- 0.222 ----- 64.405 -0.369 ----- RESID 133 (I): 5.187 -0.325 ----- 3.466 -0.039 ----- RESID 134 (G): -0.535 ----- ----- 0.906 ----- ----- RESID 135 (E): -3.208 0.420 ----- -2.276 0.720 ----- RESID 136 (L): 2.748 0.148 ----- 0.118 -0.755 ----- RESID 137 (K): 0.470 -0.047 ----- 0.738 -0.549 ----- RESID 138 (Q): 0.713 -0.186 ----- -0.576 0.025 ----- RESID 139 (T): 0.184 0.431 ----- 1.635 -0.355 ----- RESID 140 (I): -0.828 -0.097 ----- 0.079 0.655 ----- RESID 141 (Q): 2.586 -0.066 ----- -0.114 -0.906 ----- RESID 142 (N): 0.979 -0.113 ----- -0.159 -1.325 ----- RESID 143 (V): 2.866 -0.488 ----- 0.066 0.255 ----- RESID 144 (K): 1.301 -0.022 ----- -0.343 -0.200 ----- RESID 145 (E): 0.217 0.154 ----- -0.420 -0.334 ----- RESID 146 (E): 2.150 0.192 ----- -0.387 -1.220 ----- RESID 147 (N): 1.380 0.007 ----- -1.597 -0.585 ----- RESID 148 (A): 0.574 0.040 ----- -0.221 -0.503 ----- RESID 149 (A): -0.534 -0.032 ----- -0.159 -0.870 ----- RESID 150 (F): -0.380 0.028 ----- 0.064 -0.474 ----- RESID 151 (K): -2.469 -0.252 ----- -0.017 0.697 ----- RESID 152 (E): -3.996 -0.061 ----- -0.047 -0.222 ----- RESID 153 (I): -6.550 0.197 ----- -1.760 0.048 ----- RESID 154 (H): 0.509 0.359 ----- -0.819 -1.997 ----- DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 146 Average Difference: 0.537 +/- 3.359 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 150 Average Difference: -0.024 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.410 ppm Count: 152 Average Difference: -0.388 +/- 5.414 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 136 Average Difference: -0.029 +/- 1.552 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 3 (S): N 114.847 114.847 113.741 1.106 RESID 3 (S): HA 4.463 4.463 4.545 -0.082 RESID 3 (S): CA 58.340 58.340 58.270 0.070 RESID 3 (S): CB 63.457 63.457 65.419 -1.962 RESID 4 (E): N 121.498 121.498 122.337 -0.839 RESID 4 (E): HA 4.332 4.332 4.502 -0.170 RESID 4 (E): CA 56.443 56.443 56.444 -0.001 RESID 4 (E): CB 29.966 29.966 30.467 -0.501 RESID 5 (L): N 121.589 121.589 122.430 -0.841 RESID 5 (L): HA 4.437 4.437 4.015 0.422 RESID 5 (L): CA 55.019 55.019 56.177 -1.158 RESID 5 (L): CB 42.243 42.243 42.296 -0.053 RESID 6 (T): N 113.708 113.708 116.964 -3.256 RESID 6 (T): HA 4.470 4.470 4.487 -0.017 RESID 6 (T): CA 61.409 61.409 63.091 -1.682 RESID 6 (T): CB 69.544 69.544 68.302 1.242 RESID 7 (T): N 114.945 114.945 119.445 -4.500 RESID 7 (T): HA 4.415 4.415 4.664 -0.249 RESID 7 (T): CA 61.435 61.435 60.358 1.077 RESID 7 (T): CB 69.506 69.506 69.914 -0.408 RESID 8 (Q): N 121.368 121.368 121.309 0.059 RESID 8 (Q): CA 55.684 55.684 55.725 -0.041 RESID 9 (D): N 120.595 120.595 118.592 2.003 RESID 9 (D): HA 4.647 4.647 4.427 0.220 RESID 9 (D): CA 54.115 54.115 54.390 -0.275 RESID 9 (D): CB 41.328 41.328 40.599 0.729 RESID 10 (G): N 106.984 106.984 109.116 -2.132 RESID 10 (G): CA 44.495 44.495 44.998 -0.503 RESID 11 (E): N 120.879 120.879 122.217 -1.338 RESID 11 (E): HA 4.189 4.189 4.310 -0.121 RESID 11 (E): CA 56.510 56.510 56.942 -0.432 RESID 11 (E): CB 33.069 33.069 31.516 1.553 RESID 12 (D): N 126.686 126.686 123.483 3.203 RESID 12 (D): HA 4.750 4.750 4.613 0.137 RESID 12 (D): CA 54.347 54.347 54.764 -0.417 RESID 12 (D): CB 42.771 42.771 42.160 0.611 RESID 13 (F): N 128.055 128.055 121.937 6.118 RESID 13 (F): HA 3.412 3.412 3.953 -0.541 RESID 13 (F): CA 62.551 62.551 59.718 2.833 RESID 13 (F): CB 38.833 38.833 38.612 0.221 RESID 14 (K): N 117.498 117.498 119.097 -1.599 RESID 14 (K): HA 3.581 3.581 3.947 -0.366 RESID 14 (K): CA 59.461 59.461 57.285 2.176 RESID 14 (K): CB 31.344 31.344 31.863 -0.519 RESID 15 (S): N 113.775 113.775 116.162 -2.387 RESID 15 (S): HA 4.167 4.167 4.087 0.080 RESID 15 (S): CA 61.099 61.099 62.585 -1.486 RESID 15 (S): CB 62.428 62.428 63.017 -0.589 RESID 16 (F): N 122.292 122.292 119.682 2.610 RESID 16 (F): HA 4.290 4.290 4.536 -0.246 RESID 16 (F): CA 59.773 59.773 60.175 -0.402 RESID 16 (F): CB 37.175 37.175 38.143 -0.968 RESID 17 (L): N 122.472 122.472 121.190 1.282 RESID 17 (L): HA 2.850 2.850 3.490 -0.640 RESID 17 (L): CA 56.619 56.619 57.119 -0.500 RESID 17 (L): CB 40.462 40.462 40.201 0.261 RESID 18 (D): N 117.331 117.331 119.449 -2.118 RESID 18 (D): HA 4.115 4.115 4.240 -0.125 RESID 18 (D): CA 56.395 56.395 57.529 -1.134 RESID 18 (D): CB 40.353 40.353 40.417 -0.064 RESID 19 (K): N 120.032 120.032 118.695 1.337 RESID 19 (K): HA 3.677 3.677 4.090 -0.413 RESID 19 (K): CA 59.067 59.067 58.563 0.504 RESID 19 (K): CB 31.936 31.936 32.745 -0.809 RESID 20 (F): N 119.607 119.607 121.910 -2.303 RESID 20 (F): HA 4.109 4.109 4.248 -0.139 RESID 20 (F): CA 62.090 62.090 61.222 0.868 RESID 20 (F): CB 40.469 40.469 39.176 1.293 RESID 21 (T): N 101.473 101.473 109.560 -8.087 RESID 21 (T): HA 4.259 4.259 4.157 0.102 RESID 21 (T): CA 61.774 61.774 64.319 -2.545 RESID 22 (S): N 111.453 111.453 115.634 -4.181 RESID 22 (S): HA 4.165 4.165 3.666 0.499 RESID 22 (S): CA 58.215 58.215 57.678 0.537 RESID 22 (S): CB 64.570 64.570 64.352 0.218 RESID 23 (S): N 114.184 114.184 115.403 -1.219 RESID 23 (S): HA 4.764 4.764 4.869 -0.105 RESID 23 (S): CA 55.669 55.669 57.268 -1.599 RESID 23 (S): CB 64.011 64.011 64.909 -0.898 RESID 24 (A): N 133.370 133.370 130.304 3.066 RESID 24 (A): HA 3.956 3.956 4.154 -0.198 RESID 24 (A): CA 55.106 55.106 55.365 -0.259 RESID 24 (A): CB 19.835 19.835 19.188 0.647 RESID 25 (A): N 117.430 117.430 121.038 -3.608 RESID 25 (A): HA 4.317 4.317 4.436 -0.119 RESID 25 (A): CA 55.201 55.201 54.804 0.397 RESID 25 (A): CB 18.349 18.349 18.413 -0.064 RESID 26 (F): N 116.042 116.042 116.550 -0.508 RESID 26 (F): HA 4.310 4.310 4.452 -0.142 RESID 26 (F): CA 60.759 60.759 59.137 1.622 RESID 26 (F): CB 39.310 39.310 39.153 0.157 RESID 27 (Q): N 121.820 121.820 118.694 3.126 RESID 27 (Q): HA 3.391 3.391 3.963 -0.572 RESID 27 (Q): CA 60.094 60.094 59.060 1.034 RESID 27 (Q): CB 27.457 27.457 28.947 -1.490 RESID 28 (Y): N 111.517 111.517 117.278 -5.761 RESID 28 (Y): HA 4.130 4.130 3.902 0.228 RESID 28 (Y): CA 62.357 62.357 60.214 2.143 RESID 28 (Y): CB 38.568 38.568 38.091 0.477 RESID 29 (T): N 106.324 106.324 111.521 -5.197 RESID 29 (T): HA 4.489 4.489 4.096 0.393 RESID 29 (T): CA 63.765 63.765 63.255 0.510 RESID 29 (T): CB 69.568 69.568 68.094 1.474 RESID 30 (R): N 117.696 117.696 119.467 -1.771 RESID 30 (R): HA 4.701 4.701 3.481 1.220 RESID 30 (R): CA 52.760 52.760 54.387 -1.627 RESID 30 (R): CB 35.047 35.047 30.944 4.103 RESID 31 (V): N 119.395 119.395 118.053 1.342 RESID 31 (V): HA 4.230 4.230 4.847 -0.617 RESID 31 (V): CA 61.191 61.191 60.003 1.188 RESID 31 (V): CB 32.173 32.173 34.848 -2.675 RESID 32 (K): N 126.124 126.124 126.342 -0.218 RESID 32 (K): HA 4.184 4.184 4.499 -0.315 RESID 32 (K): CA 53.958 53.958 55.516 -1.558 RESID 32 (K): CB 31.112 31.112 33.380 -2.268 RESID 33 (F): N 119.303 119.303 118.501 0.802 RESID 33 (F): HA 4.514 4.514 4.890 -0.376 RESID 33 (F): CA 56.272 56.272 55.655 0.617 RESID 33 (F): CB 40.378 40.378 39.906 0.472 RESID 34 (P): HA 4.968 4.968 4.800 0.168 RESID 34 (P): CA 61.633 61.633 62.812 -1.179 RESID 34 (P): CB 33.732 33.732 32.705 1.027 RESID 35 (L): N 120.016 120.016 119.276 0.740 RESID 35 (L): HA 4.222 4.222 4.531 -0.309 RESID 35 (L): CA 54.840 54.840 54.056 0.784 RESID 35 (L): CB 41.244 41.244 43.188 -1.944 RESID 36 (K): N 117.066 117.066 119.606 -2.540 RESID 36 (K): HA 3.975 3.975 4.353 -0.378 RESID 36 (K): CA 60.247 60.247 57.750 2.497 RESID 36 (K): CB 32.832 32.832 32.983 -0.151 RESID 37 (T): N 117.574 117.574 118.147 -0.573 RESID 37 (T): HA 4.797 4.797 4.906 -0.109 RESID 37 (T): CA 60.396 60.396 58.704 1.692 RESID 38 (P): HA 5.019 5.019 4.674 0.345 RESID 38 (P): CA 61.923 61.923 62.390 -0.467 RESID 38 (P): CB 32.631 32.631 32.808 -0.177 RESID 39 (I): N 119.949 119.949 120.175 -0.226 RESID 39 (I): HA 4.239 4.239 4.245 -0.006 RESID 39 (I): CA 62.133 62.133 61.314 0.819 RESID 40 (T): N 123.962 123.962 123.723 0.239 RESID 40 (T): HA 5.057 5.057 4.894 0.163 RESID 40 (T): CA 62.262 62.262 61.500 0.762 RESID 40 (T): CB 69.891 69.891 70.617 -0.726 RESID 41 (L): N 125.633 125.633 124.007 1.626 RESID 41 (L): HA 5.102 5.102 5.029 0.073 RESID 41 (L): CA 52.638 52.638 52.750 -0.112 RESID 41 (L): CB 45.180 45.180 45.725 -0.545 RESID 42 (L): N 120.788 120.788 121.594 -0.806 RESID 42 (L): HA 4.748 4.748 4.483 0.265 RESID 42 (L): CA 53.724 53.724 53.848 -0.124 RESID 42 (L): CB 44.384 44.384 41.143 3.241 RESID 43 (A): N 123.073 123.073 128.018 -4.945 RESID 43 (A): HA 4.430 4.430 4.197 0.233 RESID 43 (A): CA 51.288 51.288 52.658 -1.370 RESID 43 (A): CB 20.014 20.014 19.358 0.656 RESID 44 (D): N 118.196 118.196 117.849 0.347 RESID 44 (D): HA 4.426 4.426 4.370 0.056 RESID 44 (D): CA 56.028 56.028 56.995 -0.967 RESID 44 (D): CB 40.210 40.210 40.895 -0.685 RESID 45 (D): N 115.018 115.018 118.224 -3.206 RESID 45 (D): HA 4.469 4.469 4.494 -0.025 RESID 45 (D): CA 53.794 53.794 54.501 -0.707 RESID 45 (D): CB 39.864 39.864 40.657 -0.793 RESID 46 (G): N 107.499 107.499 107.505 -0.006 RESID 46 (G): CA 45.914 45.914 46.082 -0.168 RESID 47 (E): N 117.331 117.331 118.864 -1.533 RESID 47 (E): HA 4.531 4.531 4.405 0.126 RESID 47 (E): CA 56.938 56.938 56.968 -0.030 RESID 47 (E): CB 33.133 33.133 30.419 2.714 RESID 48 (T): N 118.462 118.462 119.265 -0.803 RESID 48 (T): HA 4.243 4.243 4.231 0.012 RESID 48 (T): CA 62.834 62.834 62.731 0.103 RESID 48 (T): CB 68.649 68.649 68.886 -0.237 RESID 49 (E): N 123.834 123.834 128.745 -4.911 RESID 49 (E): HA 4.945 4.945 4.429 0.516 RESID 49 (E): CA 55.358 55.358 56.989 -1.631 RESID 49 (E): CB 31.395 31.395 29.067 2.328 RESID 50 (K): N 122.868 122.868 127.810 -4.942 RESID 50 (K): HA 4.641 4.641 4.523 0.118 RESID 50 (K): CA 54.111 54.111 55.388 -1.277 RESID 50 (K): CB 35.312 35.312 33.542 1.770 RESID 51 (T): N 111.386 111.386 118.643 -7.257 RESID 51 (T): HA 5.619 5.619 5.056 0.563 RESID 51 (T): CA 58.980 58.980 62.509 -3.529 RESID 51 (T): CB 71.277 71.277 69.647 1.630 RESID 52 (F): N 120.631 120.631 120.179 0.452 RESID 52 (F): HA 4.963 4.963 4.904 0.059 RESID 52 (F): CA 54.129 54.129 55.839 -1.710 RESID 52 (F): CB 41.049 41.049 42.408 -1.359 RESID 53 (P): HA 4.448 4.448 4.578 -0.130 RESID 53 (P): CA 62.489 62.489 62.810 -0.321 RESID 53 (P): CB 32.240 32.240 32.362 -0.122 RESID 54 (F): N 128.034 128.034 121.380 6.654 RESID 54 (F): HA 4.828 4.828 4.815 0.013 RESID 54 (F): CA 55.509 55.509 56.936 -1.427 RESID 54 (F): CB 37.028 37.028 41.299 -4.271 RESID 55 (T): N 111.757 111.757 116.636 -4.879 RESID 55 (T): HA 4.413 4.413 4.598 -0.185 RESID 55 (T): CA 60.578 60.578 59.587 0.990 RESID 55 (T): CB 69.447 69.447 71.281 -1.834 RESID 56 (K): N 118.734 118.734 119.081 -0.347 RESID 56 (K): HA 2.482 2.482 4.485 -2.003 RESID 56 (K): CA 59.381 59.381 58.706 0.675 RESID 56 (K): CB 33.250 33.250 32.580 0.670 RESID 57 (E): N 119.675 119.675 118.874 0.801 RESID 57 (E): HA 4.269 4.269 4.036 0.233 RESID 57 (E): CA 57.152 57.152 59.689 -2.537 RESID 57 (E): CB 26.950 26.950 29.257 -2.307 RESID 58 (K): N 114.700 114.700 116.568 -1.868 RESID 58 (K): HA 4.312 4.312 3.991 0.321 RESID 58 (K): CA 55.595 55.595 56.159 -0.564 RESID 58 (K): CB 32.011 32.011 31.510 0.501 RESID 59 (W): N 118.204 118.204 124.377 -6.173 RESID 59 (W): HA 5.099 5.099 5.242 -0.143 RESID 59 (W): CA 55.577 55.577 54.958 0.619 RESID 59 (W): CB 32.037 32.037 29.967 2.070 RESID 60 (P): HA 4.263 4.263 4.539 -0.276 RESID 60 (P): CA 59.721 59.721 62.456 -2.735 RESID 60 (P): CB 29.849 29.849 32.537 -2.688 RESID 61 (L): N 123.758 123.758 123.245 0.513 RESID 61 (L): HA 3.639 3.639 4.278 -0.639 RESID 61 (L): CA 54.875 54.875 53.709 1.165 RESID 61 (L): CB 40.815 40.815 41.780 -0.965 RESID 62 (L): N 124.052 124.052 126.544 -2.492 RESID 62 (L): HA 4.355 4.355 4.276 0.079 RESID 62 (L): CA 53.992 53.992 54.866 -0.874 RESID 62 (L): CB 44.686 44.686 42.421 2.265 RESID 63 (D): N 117.271 117.271 120.058 -2.787 RESID 63 (D): HA 5.033 5.033 5.245 -0.212 RESID 63 (D): CA 51.101 51.101 53.482 -2.381 RESID 63 (D): CB 43.345 43.345 44.056 -0.711 RESID 64 (S): N 112.856 112.856 115.171 -2.315 RESID 64 (S): HA 3.865 3.865 4.312 -0.447 RESID 64 (S): CA 60.910 60.910 60.797 0.113 RESID 64 (S): CB 62.378 62.378 63.409 -1.031 RESID 65 (E): N 120.070 120.070 119.760 0.310 RESID 65 (E): HA 4.018 4.018 4.266 -0.248 RESID 65 (E): CA 58.343 58.343 58.724 -0.381 RESID 65 (E): CB 28.887 28.887 29.277 -0.390 RESID 66 (T): N 115.852 115.852 113.447 2.405 RESID 66 (T): HA 3.991 3.991 4.259 -0.268 RESID 66 (T): CA 65.804 65.804 64.672 1.132 RESID 66 (T): CB 68.451 68.451 68.791 -0.340 RESID 67 (M): N 113.585 113.585 121.512 -7.927 RESID 67 (M): HA 4.267 4.267 4.152 0.115 RESID 67 (M): CA 52.135 52.135 54.384 -2.249 RESID 67 (M): CB 28.963 28.963 30.052 -1.089 RESID 68 (K): N 118.462 118.462 121.164 -2.702 RESID 68 (K): HA 4.370 4.370 4.657 -0.287 RESID 68 (K): CA 55.482 55.482 55.440 0.042 RESID 68 (K): CB 34.179 34.179 36.147 -1.968 RESID 69 (E): N 121.700 121.700 122.036 -0.336 RESID 69 (E): HA 4.524 4.524 4.361 0.163 RESID 69 (E): CA 55.942 55.942 55.792 0.150 RESID 69 (E): CB 30.424 30.424 30.322 0.102 RESID 70 (E): N 123.445 123.445 121.828 1.617 RESID 70 (E): HA 4.697 4.697 4.522 0.175 RESID 70 (E): CA 55.473 55.473 55.126 0.347 RESID 70 (E): CB 33.162 33.162 32.525 0.637 RESID 71 (R): N 122.150 122.150 122.207 -0.057 RESID 71 (R): HA 5.151 5.151 4.791 0.360 RESID 71 (R): CA 55.448 55.448 55.302 0.146 RESID 71 (R): CB 31.703 31.703 30.755 0.948 RESID 72 (I): N 125.686 125.686 127.559 -1.873 RESID 72 (I): HA 4.596 4.596 4.325 0.271 RESID 72 (I): CA 59.512 59.512 60.888 -1.376 RESID 72 (I): CB 41.095 41.095 38.703 2.392 RESID 73 (T): N 121.600 121.600 122.857 -1.257 RESID 73 (T): HA 4.603 4.603 4.383 0.220 RESID 73 (T): CA 61.937 61.937 61.805 0.132 RESID 73 (T): CB 68.669 68.669 68.969 -0.300 RESID 74 (Q): N 124.607 124.607 127.401 -2.794 RESID 74 (Q): HA 4.581 4.581 4.589 -0.008 RESID 74 (Q): CA 54.689 54.689 54.254 0.435 RESID 74 (Q): CB 29.490 29.490 30.628 -1.138 RESID 75 (E): N 122.962 122.962 118.989 3.973 RESID 75 (E): HA 4.059 4.059 4.500 -0.441 RESID 75 (E): CA 58.845 58.845 56.785 2.061 RESID 75 (E): CB 29.573 29.573 30.224 -0.652 RESID 76 (E): N 115.466 115.466 118.684 -3.218 RESID 76 (E): HA 4.308 4.308 4.380 -0.072 RESID 76 (E): CA 56.777 56.777 56.616 0.161 RESID 76 (E): CB 29.072 29.072 29.853 -0.781 RESID 77 (G): N 106.771 106.771 108.293 -1.522 RESID 77 (G): CA 45.014 45.014 45.077 -0.063 RESID 78 (G): N 108.535 108.535 107.549 0.986 RESID 78 (G): CA 44.707 44.707 44.802 -0.095 RESID 79 (I): N 121.066 121.066 120.756 0.310 RESID 79 (I): HA 4.807 4.807 4.361 0.446 RESID 79 (I): CA 60.343 60.343 61.583 -1.240 RESID 79 (I): CB 39.220 39.220 38.714 0.506 RESID 80 (Y): N 130.709 130.709 130.393 0.316 RESID 80 (Y): HA 4.264 4.264 4.171 0.093 RESID 80 (Y): CA 58.161 58.161 57.520 0.641 RESID 80 (Y): CB 40.621 40.621 37.585 3.036 RESID 81 (V): N 126.965 126.965 128.443 -1.478 RESID 81 (V): HA 4.854 4.854 3.988 0.866 RESID 81 (V): CA 60.457 60.457 62.031 -1.574 RESID 81 (V): CB 35.004 35.004 33.428 1.576 RESID 82 (S): N 120.914 120.914 118.744 2.170 RESID 82 (S): HA 5.185 5.185 5.200 -0.015 RESID 82 (S): CA 55.260 55.260 56.773 -1.513 RESID 82 (S): CB 64.785 64.785 65.604 -0.819 RESID 83 (K): N 119.415 119.415 120.829 -1.414 RESID 83 (K): HA 4.778 4.778 4.727 0.051 RESID 83 (K): CA 54.759 54.759 54.758 0.001 RESID 83 (K): CB 35.514 35.514 35.222 0.291 RESID 84 (F): N 119.220 119.220 119.254 -0.034 RESID 84 (F): HA 5.441 5.441 4.570 0.871 RESID 84 (F): CA 58.414 58.414 58.148 0.266 RESID 84 (F): CB 37.523 37.523 38.655 -1.132 RESID 85 (T): N 119.257 119.257 115.280 3.977 RESID 85 (T): HA 4.057 4.057 4.078 -0.021 RESID 85 (T): CA 62.660 62.660 62.925 -0.265 RESID 85 (T): CB 67.698 67.698 69.269 -1.571 RESID 86 (L): N 121.612 121.612 121.128 0.484 RESID 86 (L): HA 4.598 4.598 4.601 -0.003 RESID 86 (L): CA 55.245 55.245 54.593 0.652 RESID 86 (L): CB 44.657 44.657 44.863 -0.206 RESID 87 (N): N 127.684 127.684 122.115 5.569 RESID 87 (N): HA 5.011 5.011 4.796 0.215 RESID 87 (N): CA 51.299 51.299 52.899 -1.600 RESID 87 (N): CB 38.595 38.595 39.044 -0.448 RESID 88 (E): N 120.509 120.509 122.654 -2.145 RESID 88 (E): HA 4.857 4.857 4.846 0.011 RESID 88 (E): CA 54.382 54.382 53.139 1.243 RESID 88 (E): CB 29.808 29.808 31.078 -1.270 RESID 89 (P): HA 4.381 4.381 4.423 -0.042 RESID 89 (P): CA 65.898 65.898 65.118 0.780 RESID 89 (P): CB 32.351 32.351 32.418 -0.067 RESID 90 (K): N 107.288 107.288 114.659 -7.371 RESID 90 (K): HA 4.684 4.684 4.242 0.442 RESID 90 (K): CA 54.979 54.979 55.869 -0.890 RESID 90 (K): CB 32.994 32.994 32.368 0.626 RESID 91 (H): N 119.523 119.523 117.732 1.791 RESID 91 (H): HA 5.777 5.777 5.647 0.130 RESID 91 (H): CA 53.705 53.705 54.295 -0.590 RESID 91 (H): CB 32.194 32.194 32.779 -0.585 RESID 92 (K): N 122.527 122.527 121.873 0.654 RESID 92 (K): HA 5.129 5.129 4.535 0.594 RESID 92 (K): CA 54.291 54.291 54.706 -0.415 RESID 92 (K): CB 37.479 37.479 36.200 1.279 RESID 93 (I): N 121.564 121.564 118.781 2.783 RESID 93 (I): HA 5.310 5.310 4.713 0.597 RESID 93 (I): CA 61.137 61.137 60.292 0.845 RESID 93 (I): CB 41.088 41.088 42.205 -1.117 RESID 94 (F): N 128.955 128.955 125.354 3.601 RESID 94 (F): HA 4.900 4.900 4.944 -0.044 RESID 94 (F): CA 55.843 55.843 56.874 -1.031 RESID 95 (E): N 124.809 124.809 126.871 -2.062 RESID 95 (E): HA 5.418 5.418 5.137 0.281 RESID 95 (E): CA 54.481 54.481 53.584 0.897 RESID 95 (E): CB 35.160 35.160 33.035 2.125 RESID 96 (A): N 123.759 123.759 120.660 3.099 RESID 96 (A): HA 5.379 5.379 4.706 0.673 RESID 96 (A): CA 49.541 49.541 50.933 -1.392 RESID 96 (A): CB 23.830 23.830 21.906 1.924 RESID 97 (G): N 106.592 106.592 107.890 -1.298 RESID 97 (G): CA 45.435 45.435 45.543 -0.108 RESID 98 (Y): N 119.250 119.250 119.990 -0.740 RESID 98 (Y): HA 4.818 4.818 4.721 0.097 RESID 98 (Y): CA 59.387 59.387 58.857 0.530 RESID 98 (Y): CB 38.122 38.122 38.684 -0.562 RESID 99 (E): N 123.080 123.080 124.619 -1.539 RESID 99 (E): HA 4.009 4.009 4.102 -0.093 RESID 99 (E): CA 58.409 58.409 58.878 -0.469 RESID 99 (E): CB 30.254 30.254 29.867 0.387 RESID 100 (E): N 116.459 116.459 117.065 -0.606 RESID 100 (E): HA 4.036 4.036 4.393 -0.357 RESID 100 (E): CA 57.404 57.404 56.805 0.599 RESID 100 (E): CB 27.576 27.576 30.281 -2.705 RESID 101 (S): N 113.069 113.069 114.587 -1.518 RESID 101 (S): HA 4.839 4.839 4.688 0.151 RESID 101 (S): CA 56.024 56.024 57.417 -1.393 RESID 101 (S): CB 64.806 64.806 65.259 -0.453 RESID 102 (E): N 120.439 120.439 120.918 -0.479 RESID 102 (E): HA 4.389 4.389 4.465 -0.076 RESID 102 (E): CA 55.804 55.804 55.983 -0.179 RESID 102 (E): CB 29.985 29.985 30.253 -0.268 RESID 103 (V): N 118.899 118.899 116.761 2.138 RESID 103 (V): HA 4.086 4.086 3.961 0.125 RESID 103 (V): CA 62.699 62.699 63.213 -0.514 RESID 103 (V): CB 32.261 32.261 32.395 -0.134 RESID 104 (D): N 120.965 120.965 119.733 1.232 RESID 104 (D): HA 5.003 5.003 4.882 0.121 RESID 104 (D): CA 54.914 54.914 55.813 -0.899 RESID 104 (D): CB 42.791 42.791 43.976 -1.185 RESID 105 (L): N 120.365 120.365 117.772 2.593 RESID 105 (L): HA 5.295 5.295 4.827 0.468 RESID 105 (L): CA 54.431 54.431 54.958 -0.527 RESID 105 (L): CB 46.001 46.001 45.515 0.486 RESID 106 (R): N 126.289 126.289 123.188 3.101 RESID 106 (R): HA 5.825 5.825 5.260 0.565 RESID 106 (R): CA 54.672 54.672 55.095 -0.423 RESID 106 (R): CB 33.920 33.920 34.890 -0.970 RESID 107 (V): N 126.145 126.145 117.121 9.024 RESID 107 (V): HA 4.679 4.679 4.925 -0.246 RESID 107 (V): CA 61.671 61.671 60.195 1.476 RESID 107 (V): CB 35.350 35.350 35.578 -0.228 RESID 108 (E): N 127.093 127.093 119.627 7.466 RESID 108 (E): HA 5.267 5.267 5.002 0.265 RESID 108 (E): CA 54.761 54.761 55.260 -0.499 RESID 108 (E): CB 32.567 32.567 34.115 -1.548 RESID 109 (F): N 124.592 124.592 121.559 3.033 RESID 109 (F): HA 6.028 6.028 5.424 0.604 RESID 109 (F): CA 55.945 55.945 54.860 1.085 RESID 109 (F): CB 43.099 43.099 42.448 0.651 RESID 110 (E): N 122.143 122.143 121.109 1.034 RESID 110 (E): HA 5.193 5.193 5.359 -0.166 RESID 110 (E): CA 55.443 55.443 54.446 0.997 RESID 110 (E): CB 35.816 35.816 34.677 1.139 RESID 111 (L): N 129.616 129.616 125.668 3.948 RESID 111 (L): HA 3.808 3.808 3.692 0.116 RESID 111 (L): CA 53.470 53.470 54.617 -1.147 RESID 111 (L): CB 40.400 40.400 41.562 -1.162 RESID 112 (Q): N 124.742 124.742 123.715 1.027 RESID 112 (Q): HA 4.439 4.439 4.340 0.099 RESID 112 (Q): CA 55.802 55.802 53.792 2.010 RESID 112 (Q): CB 28.753 28.753 29.630 -0.877 RESID 113 (A): N 121.195 121.195 124.312 -3.117 RESID 113 (A): HA 4.048 4.048 4.098 -0.050 RESID 113 (A): CA 54.518 54.518 53.862 0.656 RESID 113 (A): CB 18.199 18.199 18.615 -0.416 RESID 114 (D): N 114.525 114.525 117.786 -3.261 RESID 114 (D): HA 4.399 4.399 4.459 -0.060 RESID 114 (D): CA 52.908 52.908 54.806 -1.898 RESID 114 (D): CB 39.058 39.058 40.978 -1.920 RESID 115 (G): N 107.526 107.526 109.024 -1.498 RESID 115 (G): CA 45.784 45.784 45.772 0.012 RESID 116 (K): N 118.818 118.818 119.368 -0.550 RESID 116 (K): HA 4.450 4.450 4.994 -0.544 RESID 116 (K): CA 54.171 54.171 54.876 -0.705 RESID 116 (K): CB 35.039 35.039 34.956 0.083 RESID 117 (W): N 118.939 118.939 123.995 -5.056 RESID 117 (W): CA 56.956 56.956 57.702 -0.746 RESID 118 (Y): N 112.644 112.644 120.286 -7.642 RESID 118 (Y): HA 5.277 5.277 5.130 0.147 RESID 118 (Y): CA 56.219 56.219 56.934 -0.715 RESID 118 (Y): CB 43.282 43.282 42.690 0.593 RESID 119 (V): N 119.842 119.842 119.604 0.238 RESID 119 (V): HA 4.515 4.515 4.860 -0.345 RESID 119 (V): CA 62.442 62.442 60.354 2.088 RESID 120 (V): N 114.552 114.552 116.762 -2.210 RESID 120 (V): HA 4.738 4.738 4.571 0.167 RESID 120 (V): CA 59.595 59.595 60.873 -1.278 RESID 120 (V): CB 32.852 32.852 33.426 -0.574 RESID 121 (D): N 118.234 118.234 119.868 -1.634 RESID 121 (D): HA 5.263 5.263 4.862 0.401 RESID 121 (D): CA 53.663 53.663 53.934 -0.271 RESID 121 (D): CB 43.887 43.887 44.731 -0.844 RESID 122 (C): N 121.036 121.036 122.818 -1.782 RESID 122 (C): HA 5.571 5.571 4.815 0.756 RESID 122 (C): CA 57.052 57.052 58.479 -1.427 RESID 122 (C): CB 30.834 30.834 28.681 2.153 RESID 123 (Y): N 127.672 127.672 128.427 -0.755 RESID 123 (Y): HA 5.010 5.010 4.938 0.072 RESID 123 (Y): CA 57.169 57.169 58.474 -1.305 RESID 123 (Y): CB 41.408 41.408 41.995 -0.587 RESID 124 (T): N 120.833 120.833 114.815 6.018 RESID 124 (T): HA 4.987 4.987 4.646 0.341 RESID 124 (T): CA 57.153 57.153 60.704 -3.551 RESID 124 (T): CB 68.607 68.607 71.546 -2.938 RESID 125 (G): N 114.347 114.347 111.614 2.733 RESID 125 (G): CA 46.328 46.328 45.763 0.565 RESID 126 (W): N 119.918 119.918 122.185 -2.267 RESID 126 (W): HA 4.070 4.070 4.073 -0.003 RESID 126 (W): CA 60.564 60.564 59.127 1.437 RESID 126 (W): CB 29.639 29.639 29.377 0.262 RESID 127 (Y): N 113.911 113.911 116.802 -2.891 RESID 127 (Y): HA 4.994 4.994 4.715 0.279 RESID 127 (Y): CA 53.384 53.384 56.710 -3.326 RESID 127 (Y): CB 38.584 38.584 36.985 1.599 RESID 128 (G): N 105.181 105.181 107.892 -2.711 RESID 128 (G): CA 45.189 45.189 43.631 1.558 RESID 129 (Y): N 116.588 116.588 120.662 -4.074 RESID 129 (Y): HA 4.664 4.664 4.597 0.067 RESID 129 (Y): CA 59.565 59.565 58.650 0.915 RESID 129 (Y): CB 38.853 38.853 36.751 2.102 RESID 130 (D): N 115.195 115.195 119.568 -4.373 RESID 130 (D): HA 4.385 4.385 4.692 -0.307 RESID 130 (D): CA 53.130 53.130 54.528 -1.398 RESID 130 (D): CB 38.685 38.685 42.784 -4.099 RESID 131 (L): N 124.887 124.887 122.383 2.504 RESID 131 (L): HA 4.481 4.481 4.790 -0.309 RESID 131 (L): CA 53.605 53.605 53.529 0.076 RESID 131 (L): CB 42.441 42.441 42.041 0.400 RESID 132 (P): HA 4.683 4.683 4.820 -0.137 RESID 132 (P): CA 127.065 127.065 61.561 65.504 RESID 132 (P): CB 32.327 32.327 33.706 -1.379 RESID 133 (I): N 123.765 123.765 118.649 5.116 RESID 133 (I): HA 3.729 3.729 3.799 -0.070 RESID 133 (I): CA 64.860 64.860 63.143 1.717 RESID 133 (I): CB 38.063 38.063 38.143 -0.080 RESID 134 (G): N 107.030 107.030 108.852 -1.822 RESID 134 (G): CA 45.976 45.976 45.805 0.171 RESID 135 (E): N 116.566 116.566 122.512 -5.946 RESID 135 (E): HA 4.664 4.664 4.185 0.479 RESID 135 (E): CA 55.414 55.414 56.958 -1.544 RESID 135 (E): CB 30.195 30.195 28.475 1.720 RESID 136 (L): N 124.239 124.239 122.377 1.862 RESID 136 (L): HA 4.044 4.044 3.804 0.240 RESID 136 (L): CA 59.116 59.116 58.310 0.806 RESID 136 (L): CB 41.007 41.007 41.700 -0.694 RESID 137 (K): N 117.225 117.225 117.152 0.073 RESID 137 (K): HA 3.863 3.863 3.839 0.024 RESID 137 (K): CA 60.455 60.455 59.605 0.850 RESID 137 (K): CB 31.203 31.203 31.906 -0.703 RESID 138 (Q): N 118.718 118.718 119.190 -0.472 RESID 138 (Q): HA 4.052 4.052 3.974 0.078 RESID 138 (Q): CA 57.875 57.875 58.891 -1.016 RESID 138 (Q): CB 28.235 28.235 27.694 0.541 RESID 139 (T): N 117.970 117.970 116.225 1.745 RESID 139 (T): HA 4.532 4.532 3.806 0.726 RESID 139 (T): CA 68.145 68.145 66.582 1.563 RESID 139 (T): CB 68.103 68.103 68.437 -0.334 RESID 140 (I): N 120.391 120.391 122.678 -2.287 RESID 140 (I): HA 3.727 3.727 3.780 -0.053 RESID 140 (I): CA 65.256 65.256 64.737 0.519 RESID 140 (I): CB 38.113 38.113 37.714 0.399 RESID 141 (Q): N 118.917 118.917 118.759 0.158 RESID 141 (Q): HA 4.015 4.015 3.860 0.155 RESID 141 (Q): CA 58.371 58.371 59.107 -0.736 RESID 141 (Q): CB 27.347 27.347 28.302 -0.955 RESID 142 (N): N 119.936 119.936 118.478 1.458 RESID 142 (N): HA 4.515 4.515 4.410 0.105 RESID 142 (N): CA 55.799 55.799 55.402 0.397 RESID 142 (N): CB 37.630 37.630 37.941 -0.311 RESID 143 (V): N 123.195 123.195 119.960 3.235 RESID 143 (V): HA 2.716 2.716 3.106 -0.390 RESID 143 (V): CA 66.497 66.497 66.315 0.182 RESID 143 (V): CB 30.989 30.989 31.080 -0.091 RESID 144 (K): N 120.348 120.348 118.337 2.011 RESID 144 (K): HA 3.881 3.881 4.022 -0.141 RESID 144 (K): CA 60.123 60.123 59.455 0.668 RESID 144 (K): CB 31.882 31.882 32.098 -0.216 RESID 145 (E): N 119.220 119.220 119.865 -0.645 RESID 145 (E): HA 4.183 4.183 4.111 0.072 RESID 145 (E): CA 59.178 59.178 59.320 -0.142 RESID 145 (E): CB 29.071 29.071 29.580 -0.509 RESID 146 (E): N 121.420 121.420 120.421 0.999 RESID 146 (E): HA 4.277 4.277 4.110 0.167 RESID 146 (E): CA 59.118 59.118 59.588 -0.470 RESID 146 (E): CB 28.342 28.342 29.676 -1.334 RESID 147 (N): N 119.197 119.197 117.527 1.670 RESID 147 (N): HA 4.568 4.568 4.591 -0.023 RESID 147 (N): CA 54.151 54.151 55.884 -1.733 RESID 147 (N): CB 37.373 37.373 37.845 -0.472 RESID 148 (A): N 123.672 123.672 122.858 0.814 RESID 148 (A): HA 4.123 4.123 4.220 -0.097 RESID 148 (A): CA 55.133 55.133 55.266 -0.133 RESID 148 (A): CB 17.607 17.607 18.062 -0.455 RESID 149 (A): N 119.979 119.979 121.736 -1.757 RESID 149 (A): HA 4.261 4.261 4.117 0.144 RESID 149 (A): CA 54.645 54.645 54.699 -0.054 RESID 149 (A): CB 17.738 17.738 18.171 -0.433 RESID 150 (F): N 119.592 119.592 119.955 -0.363 RESID 150 (F): HA 4.224 4.224 4.146 0.078 RESID 150 (F): CA 61.008 61.008 61.584 -0.576 RESID 150 (F): CB 39.062 39.062 39.507 -0.445 RESID 151 (K): N 116.869 116.869 118.653 -1.784 RESID 151 (K): HA 3.906 3.906 4.489 -0.583 RESID 151 (K): CA 58.770 58.770 58.678 0.092 RESID 151 (K): CB 32.741 32.741 32.123 0.618 RESID 152 (E): N 115.868 115.868 120.080 -4.212 RESID 152 (E): HA 4.053 4.053 4.129 -0.076 RESID 152 (E): CA 58.656 58.656 58.940 -0.284 RESID 152 (E): CB 29.753 29.753 29.491 0.262 RESID 153 (I): N 110.437 110.437 117.637 -7.200 RESID 153 (I): HA 4.176 4.176 3.931 0.245 RESID 153 (I): CA 61.034 61.034 62.615 -1.581 RESID 153 (I): CB 39.272 39.272 39.202 0.070 RESID 154 (H): N 117.779 117.779 117.455 0.324 RESID 154 (H): HA 5.174 5.174 5.016 0.158 RESID 154 (H): CA 51.616 51.616 52.467 -0.851 RESID 154 (H): CB 28.547 28.547 29.159 -0.612 N HA C CA CB H RESID 4 (E): -0.839 -0.170 ----- -0.001 -0.501 ----- RESID 5 (L): -0.841 0.422 ----- -1.158 -0.053 ----- RESID 6 (T): -3.256 -0.017 ----- -1.682 1.242 ----- RESID 7 (T): -4.500 -0.249 ----- 1.077 -0.408 ----- RESID 8 (Q): 0.059 ----- ----- -0.041 ----- ----- RESID 9 (D): 2.003 0.220 ----- -0.275 0.729 ----- RESID 10 (G): -2.132 ----- ----- -0.503 ----- ----- RESID 11 (E): -1.338 -0.121 ----- -0.432 1.553 ----- RESID 12 (D): 3.203 0.137 ----- -0.417 0.611 ----- RESID 13 (F): 6.118 -0.541 ----- 2.833 0.221 ----- RESID 14 (K): -1.599 -0.366 ----- 2.176 -0.519 ----- RESID 15 (S): -2.387 0.080 ----- -1.486 -0.589 ----- RESID 16 (F): 2.610 -0.246 ----- -0.402 -0.968 ----- RESID 17 (L): 1.282 -0.640 ----- -0.500 0.261 ----- RESID 18 (D): -2.118 -0.125 ----- -1.134 -0.064 ----- RESID 19 (K): 1.337 -0.413 ----- 0.504 -0.809 ----- RESID 20 (F): -2.303 -0.139 ----- 0.868 1.293 ----- RESID 21 (T): -8.087 0.102 ----- -2.545 ----- ----- RESID 22 (S): -4.181 0.499 ----- 0.537 0.218 ----- RESID 23 (S): -1.219 -0.105 ----- -1.599 -0.898 ----- RESID 24 (A): 3.066 -0.198 ----- -0.259 0.647 ----- RESID 25 (A): -3.608 -0.119 ----- 0.397 -0.064 ----- RESID 26 (F): -0.508 -0.142 ----- 1.622 0.157 ----- RESID 27 (Q): 3.126 -0.572 ----- 1.034 -1.490 ----- RESID 28 (Y): -5.761 0.228 ----- 2.143 0.477 ----- RESID 29 (T): -5.197 0.393 ----- 0.510 1.474 ----- RESID 30 (R): -1.771 1.220 ----- -1.627 4.103 ----- RESID 31 (V): 1.342 -0.617 ----- 1.188 -2.675 ----- RESID 32 (K): -0.218 -0.315 ----- -1.558 -2.268 ----- RESID 33 (F): 0.802 -0.376 ----- 0.617 0.472 ----- RESID 34 (P): ----- 0.168 ----- -1.179 1.027 ----- RESID 35 (L): 0.740 -0.309 ----- 0.784 -1.944 ----- RESID 36 (K): -2.540 -0.378 ----- 2.497 -0.151 ----- RESID 37 (T): -0.573 -0.109 ----- 1.692 ----- ----- RESID 38 (P): ----- 0.345 ----- -0.467 -0.177 ----- RESID 39 (I): -0.226 -0.006 ----- 0.819 ----- ----- RESID 40 (T): 0.239 0.163 ----- 0.762 -0.726 ----- RESID 41 (L): 1.626 0.073 ----- -0.112 -0.545 ----- RESID 42 (L): -0.806 0.265 ----- -0.124 3.241 ----- RESID 43 (A): -4.945 0.233 ----- -1.370 0.656 ----- RESID 44 (D): 0.347 0.056 ----- -0.967 -0.685 ----- RESID 45 (D): -3.206 -0.025 ----- -0.707 -0.793 ----- RESID 46 (G): -0.006 ----- ----- -0.168 ----- ----- RESID 47 (E): -1.533 0.126 ----- -0.030 2.714 ----- RESID 48 (T): -0.803 0.012 ----- 0.103 -0.237 ----- RESID 49 (E): -4.911 0.516 ----- -1.631 2.328 ----- RESID 50 (K): -4.942 0.118 ----- -1.277 1.770 ----- RESID 51 (T): -7.257 0.563 ----- -3.529 1.630 ----- RESID 52 (F): 0.452 0.059 ----- -1.710 -1.359 ----- RESID 53 (P): ----- -0.130 ----- -0.321 -0.122 ----- RESID 54 (F): 6.654 0.013 ----- -1.427 -4.271 ----- RESID 55 (T): -4.879 -0.185 ----- 0.990 -1.834 ----- RESID 56 (K): -0.347 -2.003 ----- 0.675 0.670 ----- RESID 57 (E): 0.801 0.233 ----- -2.537 -2.307 ----- RESID 58 (K): -1.868 0.321 ----- -0.564 0.501 ----- RESID 59 (W): -6.173 -0.143 ----- 0.619 2.070 ----- RESID 60 (P): ----- -0.276 ----- -2.735 -2.688 ----- RESID 61 (L): 0.513 -0.639 ----- 1.165 -0.965 ----- RESID 62 (L): -2.492 0.079 ----- -0.874 2.265 ----- RESID 63 (D): -2.787 -0.212 ----- -2.381 -0.711 ----- RESID 64 (S): -2.315 -0.447 ----- 0.113 -1.031 ----- RESID 65 (E): 0.310 -0.248 ----- -0.381 -0.390 ----- RESID 66 (T): 2.405 -0.268 ----- 1.132 -0.340 ----- RESID 67 (M): -7.927 0.115 ----- -2.249 -1.089 ----- RESID 68 (K): -2.702 -0.287 ----- 0.042 -1.968 ----- RESID 69 (E): -0.336 0.163 ----- 0.150 0.102 ----- RESID 70 (E): 1.617 0.175 ----- 0.347 0.637 ----- RESID 71 (R): -0.057 0.360 ----- 0.146 0.948 ----- RESID 72 (I): -1.873 0.271 ----- -1.376 2.392 ----- RESID 73 (T): -1.257 0.220 ----- 0.132 -0.300 ----- RESID 74 (Q): -2.794 -0.008 ----- 0.435 -1.138 ----- RESID 75 (E): 3.973 -0.441 ----- 2.061 -0.652 ----- RESID 76 (E): -3.218 -0.072 ----- 0.161 -0.781 ----- RESID 77 (G): -1.522 ----- ----- -0.063 ----- ----- RESID 78 (G): 0.986 ----- ----- -0.095 ----- ----- RESID 79 (I): 0.310 0.446 ----- -1.240 0.506 ----- RESID 80 (Y): 0.316 0.093 ----- 0.641 3.036 ----- RESID 81 (V): -1.478 0.866 ----- -1.574 1.576 ----- RESID 82 (S): 2.170 -0.015 ----- -1.513 -0.819 ----- RESID 83 (K): -1.414 0.051 ----- 0.001 0.291 ----- RESID 84 (F): -0.034 0.871 ----- 0.266 -1.132 ----- RESID 85 (T): 3.977 -0.021 ----- -0.265 -1.571 ----- RESID 86 (L): 0.484 -0.003 ----- 0.652 -0.206 ----- RESID 87 (N): 5.569 0.215 ----- -1.600 -0.448 ----- RESID 88 (E): -2.145 0.011 ----- 1.243 -1.270 ----- RESID 89 (P): ----- -0.042 ----- 0.780 -0.067 ----- RESID 90 (K): -7.371 0.442 ----- -0.890 0.626 ----- RESID 91 (H): 1.791 0.130 ----- -0.590 -0.585 ----- RESID 92 (K): 0.654 0.594 ----- -0.415 1.279 ----- RESID 93 (I): 2.783 0.597 ----- 0.845 -1.117 ----- RESID 94 (F): 3.601 -0.044 ----- -1.031 ----- ----- RESID 95 (E): -2.062 0.281 ----- 0.897 2.125 ----- RESID 96 (A): 3.099 0.673 ----- -1.392 1.924 ----- RESID 97 (G): -1.298 ----- ----- -0.108 ----- ----- RESID 98 (Y): -0.740 0.097 ----- 0.530 -0.562 ----- RESID 99 (E): -1.539 -0.093 ----- -0.469 0.387 ----- RESID 100 (E): -0.606 -0.357 ----- 0.599 -2.705 ----- RESID 101 (S): -1.518 0.151 ----- -1.393 -0.453 ----- RESID 102 (E): -0.479 -0.076 ----- -0.179 -0.268 ----- RESID 103 (V): 2.138 0.125 ----- -0.514 -0.134 ----- RESID 104 (D): 1.232 0.121 ----- -0.899 -1.185 ----- RESID 105 (L): 2.593 0.468 ----- -0.527 0.486 ----- RESID 106 (R): 3.101 0.565 ----- -0.423 -0.970 ----- RESID 107 (V): 9.024 -0.246 ----- 1.476 -0.228 ----- RESID 108 (E): 7.466 0.265 ----- -0.499 -1.548 ----- RESID 109 (F): 3.033 0.604 ----- 1.085 0.651 ----- RESID 110 (E): 1.034 -0.166 ----- 0.997 1.139 ----- RESID 111 (L): 3.948 0.116 ----- -1.147 -1.162 ----- RESID 112 (Q): 1.027 0.099 ----- 2.010 -0.877 ----- RESID 113 (A): -3.117 -0.050 ----- 0.656 -0.416 ----- RESID 114 (D): -3.261 -0.060 ----- -1.898 -1.920 ----- RESID 115 (G): -1.498 ----- ----- 0.012 ----- ----- RESID 116 (K): -0.550 -0.544 ----- -0.705 0.083 ----- RESID 117 (W): -5.056 ----- ----- -0.746 ----- ----- RESID 118 (Y): -7.642 0.147 ----- -0.715 0.593 ----- RESID 119 (V): 0.238 -0.345 ----- 2.088 ----- ----- RESID 120 (V): -2.210 0.167 ----- -1.278 -0.574 ----- RESID 121 (D): -1.634 0.401 ----- -0.271 -0.844 ----- RESID 122 (C): -1.782 0.756 ----- -1.427 2.153 ----- RESID 123 (Y): -0.755 0.072 ----- -1.305 -0.587 ----- RESID 124 (T): 6.018 0.341 ----- -3.551 -2.938 ----- RESID 125 (G): 2.733 ----- ----- 0.565 ----- ----- RESID 126 (W): -2.267 -0.003 ----- 1.437 0.262 ----- RESID 127 (Y): -2.891 0.279 ----- -3.326 1.599 ----- RESID 128 (G): -2.711 ----- ----- 1.558 ----- ----- RESID 129 (Y): -4.074 0.067 ----- 0.915 2.102 ----- RESID 130 (D): -4.373 -0.307 ----- -1.398 -4.099 ----- RESID 131 (L): 2.504 -0.309 ----- 0.076 0.400 ----- RESID 132 (P): ----- -0.137 ----- 65.504 -1.379 ----- RESID 133 (I): 5.116 -0.070 ----- 1.717 -0.080 ----- RESID 134 (G): -1.822 ----- ----- 0.171 ----- ----- RESID 135 (E): -5.946 0.479 ----- -1.544 1.720 ----- RESID 136 (L): 1.862 0.240 ----- 0.806 -0.694 ----- RESID 137 (K): 0.073 0.024 ----- 0.850 -0.703 ----- RESID 138 (Q): -0.472 0.078 ----- -1.016 0.541 ----- RESID 139 (T): 1.745 0.726 ----- 1.563 -0.334 ----- RESID 140 (I): -2.287 -0.053 ----- 0.519 0.399 ----- RESID 141 (Q): 0.158 0.155 ----- -0.736 -0.955 ----- RESID 142 (N): 1.458 0.105 ----- 0.397 -0.311 ----- RESID 143 (V): 3.235 -0.390 ----- 0.182 -0.091 ----- RESID 144 (K): 2.011 -0.141 ----- 0.668 -0.216 ----- RESID 145 (E): -0.645 0.072 ----- -0.142 -0.509 ----- RESID 146 (E): 0.999 0.167 ----- -0.470 -1.334 ----- RESID 147 (N): 1.670 -0.023 ----- -1.733 -0.472 ----- RESID 148 (A): 0.814 -0.097 ----- -0.133 -0.455 ----- RESID 149 (A): -1.757 0.144 ----- -0.054 -0.433 ----- RESID 150 (F): -0.363 0.078 ----- -0.576 -0.445 ----- RESID 151 (K): -1.784 -0.583 ----- 0.092 0.618 ----- RESID 152 (E): -4.212 -0.076 ----- -0.284 0.262 ----- RESID 153 (I): -7.200 0.245 ----- -1.581 0.070 ----- RESID 154 (H): 0.324 0.158 ----- -0.851 -0.612 ----- DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 146 Average Difference: 0.549 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 150 Average Difference: -0.035 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.448 ppm Count: 152 Average Difference: -0.236 +/- 5.461 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 136 Average Difference: 0.125 +/- 1.353 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 3 (S): N 114.847 114.847 114.214 0.633 RESID 3 (S): HA 4.463 4.463 4.650 -0.187 RESID 3 (S): CA 58.340 58.340 57.559 0.781 RESID 3 (S): CB 63.457 63.457 64.636 -1.179 RESID 4 (E): N 121.498 121.498 119.719 1.779 RESID 4 (E): HA 4.332 4.332 4.682 -0.350 RESID 4 (E): CA 56.443 56.443 55.642 0.801 RESID 4 (E): CB 29.966 29.966 30.657 -0.691 RESID 5 (L): N 121.589 121.589 122.414 -0.825 RESID 5 (L): HA 4.437 4.437 4.445 -0.008 RESID 5 (L): CA 55.019 55.019 56.386 -1.367 RESID 5 (L): CB 42.243 42.243 42.806 -0.563 RESID 6 (T): N 113.708 113.708 115.503 -1.795 RESID 6 (T): HA 4.470 4.470 4.603 -0.133 RESID 6 (T): CA 61.409 61.409 60.709 0.700 RESID 6 (T): CB 69.544 69.544 70.508 -0.964 RESID 7 (T): N 114.945 114.945 114.162 0.783 RESID 7 (T): HA 4.415 4.415 4.458 -0.043 RESID 7 (T): CA 61.435 61.435 60.964 0.471 RESID 7 (T): CB 69.506 69.506 69.795 -0.289 RESID 8 (Q): N 121.368 121.368 120.575 0.793 RESID 8 (Q): CA 55.684 55.684 56.089 -0.405 RESID 9 (D): N 120.595 120.595 120.142 0.453 RESID 9 (D): HA 4.647 4.647 4.673 -0.026 RESID 9 (D): CA 54.115 54.115 54.488 -0.373 RESID 9 (D): CB 41.328 41.328 43.082 -1.754 RESID 10 (G): N 106.984 106.984 111.075 -4.091 RESID 10 (G): CA 44.495 44.495 44.169 0.326 RESID 11 (E): N 120.879 120.879 120.235 0.644 RESID 11 (E): HA 4.189 4.189 4.288 -0.099 RESID 11 (E): CA 56.510 56.510 57.005 -0.495 RESID 11 (E): CB 33.069 33.069 30.745 2.324 RESID 12 (D): N 126.686 126.686 121.149 5.537 RESID 12 (D): HA 4.750 4.750 4.428 0.322 RESID 12 (D): CA 54.347 54.347 54.251 0.096 RESID 12 (D): CB 42.771 42.771 41.980 0.791 RESID 13 (F): N 128.055 128.055 123.271 4.784 RESID 13 (F): HA 3.412 3.412 4.149 -0.737 RESID 13 (F): CA 62.551 62.551 61.495 1.056 RESID 13 (F): CB 38.833 38.833 38.960 -0.127 RESID 14 (K): N 117.498 117.498 119.008 -1.510 RESID 14 (K): HA 3.581 3.581 3.969 -0.388 RESID 14 (K): CA 59.461 59.461 57.848 1.613 RESID 14 (K): CB 31.344 31.344 32.035 -0.691 RESID 15 (S): N 113.775 113.775 116.313 -2.538 RESID 15 (S): HA 4.167 4.167 4.118 0.049 RESID 15 (S): CA 61.099 61.099 61.982 -0.883 RESID 15 (S): CB 62.428 62.428 63.018 -0.590 RESID 16 (F): N 122.292 122.292 119.301 2.991 RESID 16 (F): HA 4.290 4.290 4.299 -0.009 RESID 16 (F): CA 59.773 59.773 60.295 -0.522 RESID 16 (F): CB 37.175 37.175 38.307 -1.132 RESID 17 (L): N 122.472 122.472 120.581 1.891 RESID 17 (L): HA 2.850 2.850 3.529 -0.679 RESID 17 (L): CA 56.619 56.619 56.804 -0.185 RESID 17 (L): CB 40.462 40.462 40.394 0.068 RESID 18 (D): N 117.331 117.331 121.399 -4.068 RESID 18 (D): HA 4.115 4.115 4.292 -0.177 RESID 18 (D): CA 56.395 56.395 57.326 -0.931 RESID 18 (D): CB 40.353 40.353 40.712 -0.359 RESID 19 (K): N 120.032 120.032 117.745 2.287 RESID 19 (K): HA 3.677 3.677 4.124 -0.447 RESID 19 (K): CA 59.067 59.067 58.454 0.613 RESID 19 (K): CB 31.936 31.936 32.683 -0.747 RESID 20 (F): N 119.607 119.607 118.221 1.386 RESID 20 (F): HA 4.109 4.109 4.464 -0.355 RESID 20 (F): CA 62.090 62.090 60.473 1.617 RESID 20 (F): CB 40.469 40.469 39.467 1.002 RESID 21 (T): N 101.473 101.473 110.764 -9.291 RESID 21 (T): HA 4.259 4.259 3.879 0.380 RESID 21 (T): CA 61.774 61.774 63.854 -2.080 RESID 22 (S): N 111.453 111.453 115.281 -3.828 RESID 22 (S): HA 4.165 4.165 4.530 -0.365 RESID 22 (S): CA 58.215 58.215 57.439 0.776 RESID 22 (S): CB 64.570 64.570 63.359 1.211 RESID 23 (S): N 114.184 114.184 117.504 -3.320 RESID 23 (S): HA 4.764 4.764 4.826 -0.062 RESID 23 (S): CA 55.669 55.669 58.681 -3.012 RESID 23 (S): CB 64.011 64.011 64.820 -0.809 RESID 24 (A): N 133.370 133.370 129.519 3.851 RESID 24 (A): HA 3.956 3.956 4.060 -0.104 RESID 24 (A): CA 55.106 55.106 55.845 -0.739 RESID 24 (A): CB 19.835 19.835 19.273 0.561 RESID 25 (A): N 117.430 117.430 118.545 -1.115 RESID 25 (A): HA 4.317 4.317 4.615 -0.298 RESID 25 (A): CA 55.201 55.201 54.507 0.694 RESID 25 (A): CB 18.349 18.349 18.269 0.080 RESID 26 (F): N 116.042 116.042 118.842 -2.800 RESID 26 (F): HA 4.310 4.310 4.561 -0.251 RESID 26 (F): CA 60.759 60.759 58.828 1.931 RESID 26 (F): CB 39.310 39.310 39.885 -0.574 RESID 27 (Q): N 121.820 121.820 120.656 1.164 RESID 27 (Q): HA 3.391 3.391 3.925 -0.534 RESID 27 (Q): CA 60.094 60.094 59.968 0.127 RESID 27 (Q): CB 27.457 27.457 28.730 -1.272 RESID 28 (Y): N 111.517 111.517 115.389 -3.872 RESID 28 (Y): HA 4.130 4.130 3.828 0.302 RESID 28 (Y): CA 62.357 62.357 59.925 2.432 RESID 28 (Y): CB 38.568 38.568 38.102 0.466 RESID 29 (T): N 106.324 106.324 110.956 -4.632 RESID 29 (T): HA 4.489 4.489 4.239 0.250 RESID 29 (T): CA 63.765 63.765 62.782 0.983 RESID 29 (T): CB 69.568 69.568 68.784 0.784 RESID 30 (R): N 117.696 117.696 119.993 -2.297 RESID 30 (R): HA 4.701 4.701 4.162 0.539 RESID 30 (R): CA 52.760 52.760 54.988 -2.228 RESID 30 (R): CB 35.047 35.047 30.678 4.369 RESID 31 (V): N 119.395 119.395 117.994 1.401 RESID 31 (V): HA 4.230 4.230 4.733 -0.503 RESID 31 (V): CA 61.191 61.191 59.910 1.281 RESID 31 (V): CB 32.173 32.173 34.561 -2.388 RESID 32 (K): N 126.124 126.124 124.418 1.706 RESID 32 (K): HA 4.184 4.184 4.597 -0.413 RESID 32 (K): CA 53.958 53.958 54.459 -0.501 RESID 32 (K): CB 31.112 31.112 34.295 -3.183 RESID 33 (F): N 119.303 119.303 118.012 1.291 RESID 33 (F): HA 4.514 4.514 4.842 -0.328 RESID 33 (F): CA 56.272 56.272 56.089 0.183 RESID 33 (F): CB 40.378 40.378 39.760 0.619 RESID 34 (P): HA 4.968 4.968 4.776 0.192 RESID 34 (P): CA 61.633 61.633 62.887 -1.254 RESID 34 (P): CB 33.732 33.732 33.203 0.528 RESID 35 (L): N 120.016 120.016 119.179 0.837 RESID 35 (L): HA 4.222 4.222 4.431 -0.209 RESID 35 (L): CA 54.840 54.840 53.457 1.383 RESID 35 (L): CB 41.244 41.244 44.437 -3.193 RESID 36 (K): N 117.066 117.066 119.184 -2.118 RESID 36 (K): HA 3.975 3.975 4.140 -0.165 RESID 36 (K): CA 60.247 60.247 58.096 2.151 RESID 36 (K): CB 32.832 32.832 32.780 0.052 RESID 37 (T): N 117.574 117.574 116.627 0.947 RESID 37 (T): HA 4.797 4.797 4.916 -0.119 RESID 37 (T): CA 60.396 60.396 58.523 1.873 RESID 38 (P): HA 5.019 5.019 4.831 0.188 RESID 38 (P): CA 61.923 61.923 62.482 -0.559 RESID 38 (P): CB 32.631 32.631 33.189 -0.558 RESID 39 (I): N 119.949 119.949 116.847 3.102 RESID 39 (I): HA 4.239 4.239 3.880 0.359 RESID 39 (I): CA 62.133 62.133 63.630 -1.497 RESID 40 (T): N 123.962 123.962 110.839 13.123 RESID 40 (T): HA 5.057 5.057 3.959 1.098 RESID 40 (T): CA 62.262 62.262 62.776 -0.513 RESID 40 (T): CB 69.891 69.891 67.127 2.764 RESID 41 (L): N 125.633 125.633 118.380 7.253 RESID 41 (L): HA 5.102 5.102 4.841 0.261 RESID 41 (L): CA 52.638 52.638 52.302 0.336 RESID 41 (L): CB 45.180 45.180 43.325 1.855 RESID 42 (L): N 120.788 120.788 122.483 -1.695 RESID 42 (L): HA 4.748 4.748 4.523 0.225 RESID 42 (L): CA 53.724 53.724 53.497 0.227 RESID 42 (L): CB 44.384 44.384 41.080 3.304 RESID 43 (A): N 123.073 123.073 130.222 -7.149 RESID 43 (A): HA 4.430 4.430 4.126 0.304 RESID 43 (A): CA 51.288 51.288 52.594 -1.306 RESID 43 (A): CB 20.014 20.014 19.272 0.742 RESID 44 (D): N 118.196 118.196 119.479 -1.283 RESID 44 (D): HA 4.426 4.426 4.372 0.054 RESID 44 (D): CA 56.028 56.028 56.876 -0.848 RESID 44 (D): CB 40.210 40.210 40.586 -0.376 RESID 45 (D): N 115.018 115.018 118.659 -3.641 RESID 45 (D): HA 4.469 4.469 4.560 -0.091 RESID 45 (D): CA 53.794 53.794 54.617 -0.823 RESID 45 (D): CB 39.864 39.864 40.599 -0.735 RESID 46 (G): N 107.499 107.499 107.621 -0.122 RESID 46 (G): CA 45.914 45.914 45.584 0.330 RESID 47 (E): N 117.331 117.331 118.515 -1.184 RESID 47 (E): HA 4.531 4.531 4.600 -0.069 RESID 47 (E): CA 56.938 56.938 56.151 0.787 RESID 47 (E): CB 33.133 33.133 30.993 2.140 RESID 48 (T): N 118.462 118.462 117.579 0.883 RESID 48 (T): HA 4.243 4.243 4.578 -0.335 RESID 48 (T): CA 62.834 62.834 61.798 1.036 RESID 48 (T): CB 68.649 68.649 69.704 -1.055 RESID 49 (E): N 123.834 123.834 128.056 -4.222 RESID 49 (E): HA 4.945 4.945 4.108 0.837 RESID 49 (E): CA 55.358 55.358 58.099 -2.741 RESID 49 (E): CB 31.395 31.395 29.797 1.598 RESID 50 (K): N 122.868 122.868 127.753 -4.885 RESID 50 (K): HA 4.641 4.641 4.771 -0.130 RESID 50 (K): CA 54.111 54.111 54.782 -0.671 RESID 50 (K): CB 35.312 35.312 35.188 0.124 RESID 51 (T): N 111.386 111.386 115.816 -4.430 RESID 51 (T): HA 5.619 5.619 4.362 1.257 RESID 51 (T): CA 58.980 58.980 62.708 -3.728 RESID 51 (T): CB 71.277 71.277 69.412 1.865 RESID 52 (F): N 120.631 120.631 121.537 -0.906 RESID 52 (F): HA 4.963 4.963 4.841 0.122 RESID 52 (F): CA 54.129 54.129 54.728 -0.599 RESID 52 (F): CB 41.049 41.049 40.943 0.106 RESID 53 (P): HA 4.448 4.448 4.412 0.036 RESID 53 (P): CA 62.489 62.489 63.059 -0.570 RESID 53 (P): CB 32.240 32.240 31.866 0.374 RESID 54 (F): N 128.034 128.034 125.707 2.327 RESID 54 (F): HA 4.828 4.828 4.618 0.210 RESID 54 (F): CA 55.509 55.509 57.749 -2.240 RESID 54 (F): CB 37.028 37.028 40.562 -3.534 RESID 55 (T): N 111.757 111.757 117.776 -6.019 RESID 55 (T): HA 4.413 4.413 4.186 0.227 RESID 55 (T): CA 60.578 60.578 59.961 0.617 RESID 55 (T): CB 69.447 69.447 71.740 -2.293 RESID 56 (K): N 118.734 118.734 119.450 -0.716 RESID 56 (K): HA 2.482 2.482 4.348 -1.866 RESID 56 (K): CA 59.381 59.381 58.841 0.540 RESID 56 (K): CB 33.250 33.250 32.031 1.219 RESID 57 (E): N 119.675 119.675 118.024 1.651 RESID 57 (E): HA 4.269 4.269 4.137 0.132 RESID 57 (E): CA 57.152 57.152 58.528 -1.376 RESID 57 (E): CB 26.950 26.950 29.488 -2.538 RESID 58 (K): N 114.700 114.700 118.118 -3.418 RESID 58 (K): HA 4.312 4.312 4.418 -0.106 RESID 58 (K): CA 55.595 55.595 55.323 0.272 RESID 58 (K): CB 32.011 32.011 30.270 1.741 RESID 59 (W): N 118.204 118.204 124.298 -6.094 RESID 59 (W): HA 5.099 5.099 5.350 -0.251 RESID 59 (W): CA 55.577 55.577 55.090 0.487 RESID 59 (W): CB 32.037 32.037 31.152 0.885 RESID 60 (P): HA 4.263 4.263 4.504 -0.241 RESID 60 (P): CA 59.721 59.721 62.721 -3.000 RESID 60 (P): CB 29.849 29.849 32.008 -2.159 RESID 61 (L): N 123.758 123.758 123.680 0.078 RESID 61 (L): HA 3.639 3.639 4.157 -0.518 RESID 61 (L): CA 54.875 54.875 54.608 0.268 RESID 61 (L): CB 40.815 40.815 42.231 -1.417 RESID 62 (L): N 124.052 124.052 124.575 -0.523 RESID 62 (L): HA 4.355 4.355 4.399 -0.044 RESID 62 (L): CA 53.992 53.992 53.380 0.612 RESID 62 (L): CB 44.686 44.686 45.268 -0.582 RESID 63 (D): N 117.271 117.271 121.398 -4.127 RESID 63 (D): HA 5.033 5.033 4.916 0.117 RESID 63 (D): CA 51.101 51.101 53.340 -2.239 RESID 63 (D): CB 43.345 43.345 42.251 1.094 RESID 64 (S): N 112.856 112.856 115.496 -2.640 RESID 64 (S): HA 3.865 3.865 4.155 -0.290 RESID 64 (S): CA 60.910 60.910 61.118 -0.208 RESID 64 (S): CB 62.378 62.378 63.312 -0.934 RESID 65 (E): N 120.070 120.070 120.017 0.053 RESID 65 (E): HA 4.018 4.018 4.162 -0.144 RESID 65 (E): CA 58.343 58.343 59.100 -0.757 RESID 65 (E): CB 28.887 28.887 28.996 -0.109 RESID 66 (T): N 115.852 115.852 112.787 3.065 RESID 66 (T): HA 3.991 3.991 4.304 -0.313 RESID 66 (T): CA 65.804 65.804 64.386 1.418 RESID 66 (T): CB 68.451 68.451 68.861 -0.409 RESID 67 (M): N 113.585 113.585 122.656 -9.071 RESID 67 (M): HA 4.267 4.267 4.267 -0.000 RESID 67 (M): CA 52.135 52.135 54.033 -1.898 RESID 67 (M): CB 28.963 28.963 31.351 -2.388 RESID 68 (K): N 118.462 118.462 121.027 -2.565 RESID 68 (K): HA 4.370 4.370 4.556 -0.186 RESID 68 (K): CA 55.482 55.482 55.418 0.064 RESID 68 (K): CB 34.179 34.179 34.767 -0.588 RESID 69 (E): N 121.700 121.700 123.160 -1.460 RESID 69 (E): HA 4.524 4.524 4.744 -0.220 RESID 69 (E): CA 55.942 55.942 56.568 -0.626 RESID 69 (E): CB 30.424 30.424 30.608 -0.184 RESID 70 (E): N 123.445 123.445 121.807 1.638 RESID 70 (E): HA 4.697 4.697 4.613 0.084 RESID 70 (E): CA 55.473 55.473 55.483 -0.009 RESID 70 (E): CB 33.162 33.162 32.174 0.988 RESID 71 (R): N 122.150 122.150 121.445 0.705 RESID 71 (R): HA 5.151 5.151 5.001 0.150 RESID 71 (R): CA 55.448 55.448 55.725 -0.277 RESID 71 (R): CB 31.703 31.703 31.354 0.349 RESID 72 (I): N 125.686 125.686 128.591 -2.905 RESID 72 (I): HA 4.596 4.596 4.258 0.338 RESID 72 (I): CA 59.512 59.512 60.725 -1.213 RESID 72 (I): CB 41.095 41.095 38.274 2.821 RESID 73 (T): N 121.600 121.600 123.198 -1.598 RESID 73 (T): HA 4.603 4.603 4.338 0.265 RESID 73 (T): CA 61.937 61.937 62.756 -0.819 RESID 73 (T): CB 68.669 68.669 69.515 -0.846 RESID 74 (Q): N 124.607 124.607 125.828 -1.221 RESID 74 (Q): HA 4.581 4.581 4.686 -0.105 RESID 74 (Q): CA 54.689 54.689 54.999 -0.310 RESID 74 (Q): CB 29.490 29.490 31.389 -1.899 RESID 75 (E): N 122.962 122.962 119.876 3.086 RESID 75 (E): HA 4.059 4.059 4.299 -0.240 RESID 75 (E): CA 58.845 58.845 57.057 1.788 RESID 75 (E): CB 29.573 29.573 30.118 -0.545 RESID 76 (E): N 115.466 115.466 120.163 -4.697 RESID 76 (E): HA 4.308 4.308 4.414 -0.106 RESID 76 (E): CA 56.777 56.777 56.430 0.347 RESID 76 (E): CB 29.072 29.072 30.415 -1.343 RESID 77 (G): N 106.771 106.771 107.288 -0.517 RESID 77 (G): CA 45.014 45.014 45.917 -0.903 RESID 78 (G): N 108.535 108.535 107.424 1.111 RESID 78 (G): CA 44.707 44.707 44.834 -0.127 RESID 79 (I): N 121.066 121.066 120.681 0.385 RESID 79 (I): HA 4.807 4.807 4.850 -0.043 RESID 79 (I): CA 60.343 60.343 60.625 -0.282 RESID 79 (I): CB 39.220 39.220 39.660 -0.440 RESID 80 (Y): N 130.709 130.709 129.670 1.039 RESID 80 (Y): HA 4.264 4.264 3.943 0.321 RESID 80 (Y): CA 58.161 58.161 59.075 -0.914 RESID 80 (Y): CB 40.621 40.621 39.264 1.357 RESID 81 (V): N 126.965 126.965 127.615 -0.650 RESID 81 (V): HA 4.854 4.854 4.166 0.688 RESID 81 (V): CA 60.457 60.457 61.622 -1.165 RESID 81 (V): CB 35.004 35.004 33.998 1.006 RESID 82 (S): N 120.914 120.914 122.760 -1.846 RESID 82 (S): HA 5.185 5.185 5.005 0.180 RESID 82 (S): CA 55.260 55.260 56.878 -1.618 RESID 82 (S): CB 64.785 64.785 63.445 1.340 RESID 83 (K): N 119.415 119.415 122.322 -2.907 RESID 83 (K): HA 4.778 4.778 4.898 -0.120 RESID 83 (K): CA 54.759 54.759 55.060 -0.301 RESID 83 (K): CB 35.514 35.514 35.947 -0.433 RESID 84 (F): N 119.220 119.220 117.592 1.628 RESID 84 (F): HA 5.441 5.441 5.474 -0.033 RESID 84 (F): CA 58.414 58.414 57.522 0.892 RESID 84 (F): CB 37.523 37.523 39.182 -1.659 RESID 85 (T): N 119.257 119.257 113.943 5.314 RESID 85 (T): HA 4.057 4.057 4.225 -0.168 RESID 85 (T): CA 62.660 62.660 62.873 -0.213 RESID 85 (T): CB 67.698 67.698 69.407 -1.709 RESID 86 (L): N 121.612 121.612 123.675 -2.063 RESID 86 (L): HA 4.598 4.598 4.615 -0.017 RESID 86 (L): CA 55.245 55.245 54.645 0.600 RESID 86 (L): CB 44.657 44.657 44.164 0.493 RESID 87 (N): N 127.684 127.684 122.402 5.282 RESID 87 (N): HA 5.011 5.011 4.733 0.278 RESID 87 (N): CA 51.299 51.299 52.784 -1.485 RESID 87 (N): CB 38.595 38.595 38.750 -0.155 RESID 88 (E): N 120.509 120.509 122.558 -2.049 RESID 88 (E): HA 4.857 4.857 4.814 0.043 RESID 88 (E): CA 54.382 54.382 53.963 0.419 RESID 88 (E): CB 29.808 29.808 30.749 -0.941 RESID 89 (P): HA 4.381 4.381 4.253 0.128 RESID 89 (P): CA 65.898 65.898 64.787 1.111 RESID 89 (P): CB 32.351 32.351 32.482 -0.131 RESID 90 (K): N 107.288 107.288 116.875 -9.587 RESID 90 (K): HA 4.684 4.684 4.651 0.033 RESID 90 (K): CA 54.979 54.979 55.740 -0.761 RESID 90 (K): CB 32.994 32.994 32.708 0.286 RESID 91 (H): N 119.523 119.523 116.588 2.935 RESID 91 (H): HA 5.777 5.777 5.426 0.351 RESID 91 (H): CA 53.705 53.705 54.594 -0.889 RESID 91 (H): CB 32.194 32.194 32.909 -0.715 RESID 92 (K): N 122.527 122.527 122.291 0.236 RESID 92 (K): HA 5.129 5.129 4.720 0.409 RESID 92 (K): CA 54.291 54.291 55.089 -0.798 RESID 92 (K): CB 37.479 37.479 36.413 1.066 RESID 93 (I): N 121.564 121.564 120.012 1.552 RESID 93 (I): HA 5.310 5.310 5.057 0.253 RESID 93 (I): CA 61.137 61.137 60.610 0.527 RESID 93 (I): CB 41.088 41.088 42.376 -1.288 RESID 94 (F): N 128.955 128.955 127.856 1.099 RESID 94 (F): HA 4.900 4.900 5.312 -0.412 RESID 94 (F): CA 55.843 55.843 56.003 -0.160 RESID 95 (E): N 124.809 124.809 125.692 -0.883 RESID 95 (E): HA 5.418 5.418 5.050 0.368 RESID 95 (E): CA 54.481 54.481 54.151 0.330 RESID 95 (E): CB 35.160 35.160 34.535 0.625 RESID 96 (A): N 123.759 123.759 123.147 0.612 RESID 96 (A): HA 5.379 5.379 4.972 0.407 RESID 96 (A): CA 49.541 49.541 49.999 -0.458 RESID 96 (A): CB 23.830 23.830 22.361 1.469 RESID 97 (G): N 106.592 106.592 108.046 -1.454 RESID 97 (G): CA 45.435 45.435 45.546 -0.111 RESID 98 (Y): N 119.250 119.250 119.264 -0.014 RESID 98 (Y): HA 4.818 4.818 4.674 0.144 RESID 98 (Y): CA 59.387 59.387 58.675 0.712 RESID 98 (Y): CB 38.122 38.122 39.604 -1.482 RESID 99 (E): N 123.080 123.080 120.865 2.215 RESID 99 (E): HA 4.009 4.009 4.044 -0.035 RESID 99 (E): CA 58.409 58.409 58.871 -0.462 RESID 99 (E): CB 30.254 30.254 30.028 0.226 RESID 100 (E): N 116.459 116.459 117.959 -1.500 RESID 100 (E): HA 4.036 4.036 4.574 -0.538 RESID 100 (E): CA 57.404 57.404 55.933 1.471 RESID 100 (E): CB 27.576 27.576 29.917 -2.341 RESID 101 (S): N 113.069 113.069 115.797 -2.728 RESID 101 (S): HA 4.839 4.839 4.601 0.238 RESID 101 (S): CA 56.024 56.024 57.035 -1.011 RESID 101 (S): CB 64.806 64.806 64.662 0.144 RESID 102 (E): N 120.439 120.439 120.736 -0.297 RESID 102 (E): HA 4.389 4.389 4.408 -0.019 RESID 102 (E): CA 55.804 55.804 56.069 -0.265 RESID 102 (E): CB 29.985 29.985 30.317 -0.332 RESID 103 (V): N 118.899 118.899 113.594 5.305 RESID 103 (V): HA 4.086 4.086 4.441 -0.355 RESID 103 (V): CA 62.699 62.699 60.410 2.289 RESID 103 (V): CB 32.261 32.261 34.377 -2.116 RESID 104 (D): N 120.965 120.965 119.471 1.494 RESID 104 (D): HA 5.003 5.003 5.024 -0.021 RESID 104 (D): CA 54.914 54.914 54.156 0.758 RESID 104 (D): CB 42.791 42.791 44.261 -1.470 RESID 105 (L): N 120.365 120.365 119.854 0.511 RESID 105 (L): HA 5.295 5.295 5.141 0.154 RESID 105 (L): CA 54.431 54.431 54.540 -0.109 RESID 105 (L): CB 46.001 46.001 45.964 0.037 RESID 106 (R): N 126.289 126.289 125.126 1.163 RESID 106 (R): HA 5.825 5.825 5.240 0.585 RESID 106 (R): CA 54.672 54.672 54.392 0.279 RESID 106 (R): CB 33.920 33.920 34.080 -0.160 RESID 107 (V): N 126.145 126.145 121.865 4.280 RESID 107 (V): HA 4.679 4.679 4.508 0.171 RESID 107 (V): CA 61.671 61.671 59.851 1.820 RESID 107 (V): CB 35.350 35.350 35.783 -0.434 RESID 108 (E): N 127.093 127.093 124.367 2.726 RESID 108 (E): HA 5.267 5.267 5.237 0.030 RESID 108 (E): CA 54.761 54.761 55.067 -0.306 RESID 108 (E): CB 32.567 32.567 33.916 -1.349 RESID 109 (F): N 124.592 124.592 121.786 2.806 RESID 109 (F): HA 6.028 6.028 5.209 0.819 RESID 109 (F): CA 55.945 55.945 57.515 -1.570 RESID 109 (F): CB 43.099 43.099 42.777 0.322 RESID 110 (E): N 122.143 122.143 122.265 -0.122 RESID 110 (E): HA 5.193 5.193 5.001 0.192 RESID 110 (E): CA 55.443 55.443 54.503 0.940 RESID 110 (E): CB 35.816 35.816 34.423 1.393 RESID 111 (L): N 129.616 129.616 122.996 6.620 RESID 111 (L): HA 3.808 3.808 3.540 0.268 RESID 111 (L): CA 53.470 53.470 53.578 -0.108 RESID 111 (L): CB 40.400 40.400 41.511 -1.111 RESID 112 (Q): N 124.742 124.742 123.207 1.535 RESID 112 (Q): HA 4.439 4.439 4.373 0.066 RESID 112 (Q): CA 55.802 55.802 53.824 1.978 RESID 112 (Q): CB 28.753 28.753 30.411 -1.658 RESID 113 (A): N 121.195 121.195 124.788 -3.593 RESID 113 (A): HA 4.048 4.048 4.002 0.046 RESID 113 (A): CA 54.518 54.518 54.061 0.457 RESID 113 (A): CB 18.199 18.199 18.518 -0.319 RESID 114 (D): N 114.525 114.525 117.145 -2.620 RESID 114 (D): HA 4.399 4.399 4.478 -0.079 RESID 114 (D): CA 52.908 52.908 55.373 -2.465 RESID 114 (D): CB 39.058 39.058 40.763 -1.705 RESID 115 (G): N 107.526 107.526 106.363 1.163 RESID 115 (G): CA 45.784 45.784 45.139 0.645 RESID 116 (K): N 118.818 118.818 120.673 -1.855 RESID 116 (K): HA 4.450 4.450 4.650 -0.200 RESID 116 (K): CA 54.171 54.171 54.683 -0.512 RESID 116 (K): CB 35.039 35.039 33.673 1.366 RESID 117 (W): N 118.939 118.939 122.597 -3.658 RESID 117 (W): CA 56.956 56.956 57.680 -0.724 RESID 118 (Y): N 112.644 112.644 121.017 -8.373 RESID 118 (Y): HA 5.277 5.277 4.928 0.349 RESID 118 (Y): CA 56.219 56.219 57.076 -0.857 RESID 118 (Y): CB 43.282 43.282 42.263 1.019 RESID 119 (V): N 119.842 119.842 121.648 -1.806 RESID 119 (V): HA 4.515 4.515 4.077 0.438 RESID 119 (V): CA 62.442 62.442 62.941 -0.499 RESID 120 (V): N 114.552 114.552 114.987 -0.435 RESID 120 (V): HA 4.738 4.738 4.370 0.367 RESID 120 (V): CA 59.595 59.595 60.605 -1.010 RESID 120 (V): CB 32.852 32.852 33.370 -0.518 RESID 121 (D): N 118.234 118.234 118.808 -0.574 RESID 121 (D): HA 5.263 5.263 4.750 0.513 RESID 121 (D): CA 53.663 53.663 53.758 -0.095 RESID 121 (D): CB 43.887 43.887 44.498 -0.611 RESID 122 (C): N 121.036 121.036 122.455 -1.419 RESID 122 (C): HA 5.571 5.571 4.628 0.943 RESID 122 (C): CA 57.052 57.052 58.758 -1.706 RESID 122 (C): CB 30.834 30.834 27.470 3.364 RESID 123 (Y): N 127.672 127.672 127.479 0.193 RESID 123 (Y): HA 5.010 5.010 4.958 0.052 RESID 123 (Y): CA 57.169 57.169 57.172 -0.004 RESID 123 (Y): CB 41.408 41.408 42.801 -1.393 RESID 124 (T): N 120.833 120.833 118.463 2.370 RESID 124 (T): HA 4.987 4.987 4.790 0.197 RESID 124 (T): CA 57.153 57.153 60.357 -3.204 RESID 124 (T): CB 68.607 68.607 70.944 -2.337 RESID 125 (G): N 114.347 114.347 111.978 2.369 RESID 125 (G): CA 46.328 46.328 46.651 -0.323 RESID 126 (W): N 119.918 119.918 122.327 -2.409 RESID 126 (W): HA 4.070 4.070 4.086 -0.016 RESID 126 (W): CA 60.564 60.564 59.067 1.497 RESID 126 (W): CB 29.639 29.639 29.460 0.179 RESID 127 (Y): N 113.911 113.911 115.513 -1.602 RESID 127 (Y): HA 4.994 4.994 4.753 0.241 RESID 127 (Y): CA 53.384 53.384 56.971 -3.587 RESID 127 (Y): CB 38.584 38.584 37.322 1.262 RESID 128 (G): N 105.181 105.181 108.744 -3.563 RESID 128 (G): CA 45.189 45.189 43.394 1.795 RESID 129 (Y): N 116.588 116.588 121.633 -5.045 RESID 129 (Y): HA 4.664 4.664 4.841 -0.177 RESID 129 (Y): CA 59.565 59.565 56.575 2.990 RESID 129 (Y): CB 38.853 38.853 36.000 2.853 RESID 130 (D): N 115.195 115.195 120.336 -5.141 RESID 130 (D): HA 4.385 4.385 4.852 -0.467 RESID 130 (D): CA 53.130 53.130 54.647 -1.517 RESID 130 (D): CB 38.685 38.685 42.868 -4.183 RESID 131 (L): N 124.887 124.887 122.584 2.303 RESID 131 (L): HA 4.481 4.481 4.676 -0.195 RESID 131 (L): CA 53.605 53.605 52.958 0.647 RESID 131 (L): CB 42.441 42.441 41.000 1.441 RESID 132 (P): HA 4.683 4.683 4.733 -0.050 RESID 132 (P): CA 127.065 127.065 61.817 65.248 RESID 132 (P): CB 32.327 32.327 32.898 -0.571 RESID 133 (I): N 123.765 123.765 121.465 2.300 RESID 133 (I): HA 3.729 3.729 3.523 0.206 RESID 133 (I): CA 64.860 64.860 64.194 0.666 RESID 133 (I): CB 38.063 38.063 37.995 0.068 RESID 134 (G): N 107.030 107.030 106.275 0.755 RESID 134 (G): CA 45.976 45.976 46.358 -0.382 RESID 135 (E): N 116.566 116.566 119.657 -3.091 RESID 135 (E): HA 4.664 4.664 4.611 0.053 RESID 135 (E): CA 55.414 55.414 55.603 -0.189 RESID 135 (E): CB 30.195 30.195 29.793 0.402 RESID 136 (L): N 124.239 124.239 123.103 1.136 RESID 136 (L): HA 4.044 4.044 4.045 -0.001 RESID 136 (L): CA 59.116 59.116 59.064 0.052 RESID 136 (L): CB 41.007 41.007 41.708 -0.701 RESID 137 (K): N 117.225 117.225 116.754 0.471 RESID 137 (K): HA 3.863 3.863 3.878 -0.015 RESID 137 (K): CA 60.455 60.455 59.906 0.549 RESID 137 (K): CB 31.203 31.203 31.755 -0.552 RESID 138 (Q): N 118.718 118.718 118.335 0.383 RESID 138 (Q): HA 4.052 4.052 4.082 -0.030 RESID 138 (Q): CA 57.875 57.875 58.746 -0.871 RESID 138 (Q): CB 28.235 28.235 27.788 0.447 RESID 139 (T): N 117.970 117.970 116.611 1.359 RESID 139 (T): HA 4.532 4.532 3.987 0.545 RESID 139 (T): CA 68.145 68.145 66.692 1.453 RESID 139 (T): CB 68.103 68.103 68.446 -0.343 RESID 140 (I): N 120.391 120.391 122.166 -1.775 RESID 140 (I): HA 3.727 3.727 3.883 -0.156 RESID 140 (I): CA 65.256 65.256 64.850 0.406 RESID 140 (I): CB 38.113 38.113 37.502 0.611 RESID 141 (Q): N 118.917 118.917 118.349 0.568 RESID 141 (Q): HA 4.015 4.015 3.888 0.127 RESID 141 (Q): CA 58.371 58.371 59.126 -0.755 RESID 141 (Q): CB 27.347 27.347 28.076 -0.729 RESID 142 (N): N 119.936 119.936 117.651 2.285 RESID 142 (N): HA 4.515 4.515 4.660 -0.145 RESID 142 (N): CA 55.799 55.799 56.116 -0.317 RESID 142 (N): CB 37.630 37.630 38.619 -0.989 RESID 143 (V): N 123.195 123.195 119.035 4.160 RESID 143 (V): HA 2.716 2.716 3.230 -0.514 RESID 143 (V): CA 66.497 66.497 65.462 1.035 RESID 143 (V): CB 30.989 30.989 30.389 0.600 RESID 144 (K): N 120.348 120.348 118.955 1.393 RESID 144 (K): HA 3.881 3.881 4.032 -0.151 RESID 144 (K): CA 60.123 60.123 59.586 0.537 RESID 144 (K): CB 31.882 31.882 32.103 -0.221 RESID 145 (E): N 119.220 119.220 120.361 -1.141 RESID 145 (E): HA 4.183 4.183 3.969 0.214 RESID 145 (E): CA 59.178 59.178 59.590 -0.412 RESID 145 (E): CB 29.071 29.071 29.342 -0.271 RESID 146 (E): N 121.420 121.420 118.920 2.500 RESID 146 (E): HA 4.277 4.277 4.108 0.169 RESID 146 (E): CA 59.118 59.118 59.187 -0.069 RESID 146 (E): CB 28.342 28.342 29.242 -0.900 RESID 147 (N): N 119.197 119.197 117.748 1.449 RESID 147 (N): HA 4.568 4.568 4.646 -0.078 RESID 147 (N): CA 54.151 54.151 55.882 -1.731 RESID 147 (N): CB 37.373 37.373 37.990 -0.617 RESID 148 (A): N 123.672 123.672 123.128 0.544 RESID 148 (A): HA 4.123 4.123 4.259 -0.136 RESID 148 (A): CA 55.133 55.133 55.050 0.083 RESID 148 (A): CB 17.607 17.607 18.229 -0.622 RESID 149 (A): N 119.979 119.979 122.543 -2.564 RESID 149 (A): HA 4.261 4.261 4.102 0.159 RESID 149 (A): CA 54.645 54.645 54.825 -0.180 RESID 149 (A): CB 17.738 17.738 18.584 -0.846 RESID 150 (F): N 119.592 119.592 119.686 -0.094 RESID 150 (F): HA 4.224 4.224 4.159 0.065 RESID 150 (F): CA 61.008 61.008 61.800 -0.792 RESID 150 (F): CB 39.062 39.062 39.491 -0.429 RESID 151 (K): N 116.869 116.869 120.245 -3.376 RESID 151 (K): HA 3.906 3.906 4.382 -0.476 RESID 151 (K): CA 58.770 58.770 58.406 0.364 RESID 151 (K): CB 32.741 32.741 32.334 0.408 RESID 152 (E): N 115.868 115.868 120.166 -4.298 RESID 152 (E): HA 4.053 4.053 4.101 -0.048 RESID 152 (E): CA 58.656 58.656 59.166 -0.510 RESID 152 (E): CB 29.753 29.753 29.938 -0.185 RESID 153 (I): N 110.437 110.437 117.208 -6.771 RESID 153 (I): HA 4.176 4.176 3.925 0.251 RESID 153 (I): CA 61.034 61.034 62.732 -1.698 RESID 153 (I): CB 39.272 39.272 39.303 -0.031 RESID 154 (H): N 117.779 117.779 117.561 0.218 RESID 154 (H): HA 5.174 5.174 4.996 0.178 RESID 154 (H): CA 51.616 51.616 53.144 -1.528 RESID 154 (H): CB 28.547 28.547 30.627 -2.080 N HA C CA CB H RESID 4 (E): 1.779 -0.350 ----- 0.801 -0.691 ----- RESID 5 (L): -0.825 -0.008 ----- -1.367 -0.563 ----- RESID 6 (T): -1.795 -0.133 ----- 0.700 -0.964 ----- RESID 7 (T): 0.783 -0.043 ----- 0.471 -0.289 ----- RESID 8 (Q): 0.793 ----- ----- -0.405 ----- ----- RESID 9 (D): 0.453 -0.026 ----- -0.373 -1.754 ----- RESID 10 (G): -4.091 ----- ----- 0.326 ----- ----- RESID 11 (E): 0.644 -0.099 ----- -0.495 2.324 ----- RESID 12 (D): 5.537 0.322 ----- 0.096 0.791 ----- RESID 13 (F): 4.784 -0.737 ----- 1.056 -0.127 ----- RESID 14 (K): -1.510 -0.388 ----- 1.613 -0.691 ----- RESID 15 (S): -2.538 0.049 ----- -0.883 -0.590 ----- RESID 16 (F): 2.991 -0.009 ----- -0.522 -1.132 ----- RESID 17 (L): 1.891 -0.679 ----- -0.185 0.068 ----- RESID 18 (D): -4.068 -0.177 ----- -0.931 -0.359 ----- RESID 19 (K): 2.287 -0.447 ----- 0.613 -0.747 ----- RESID 20 (F): 1.386 -0.355 ----- 1.617 1.002 ----- RESID 21 (T): -9.291 0.380 ----- -2.080 ----- ----- RESID 22 (S): -3.828 -0.365 ----- 0.776 1.211 ----- RESID 23 (S): -3.320 -0.062 ----- -3.012 -0.809 ----- RESID 24 (A): 3.851 -0.104 ----- -0.739 0.561 ----- RESID 25 (A): -1.115 -0.298 ----- 0.694 0.080 ----- RESID 26 (F): -2.800 -0.251 ----- 1.931 -0.574 ----- RESID 27 (Q): 1.164 -0.534 ----- 0.127 -1.272 ----- RESID 28 (Y): -3.872 0.302 ----- 2.432 0.466 ----- RESID 29 (T): -4.632 0.250 ----- 0.983 0.784 ----- RESID 30 (R): -2.297 0.539 ----- -2.228 4.369 ----- RESID 31 (V): 1.401 -0.503 ----- 1.281 -2.388 ----- RESID 32 (K): 1.706 -0.413 ----- -0.501 -3.183 ----- RESID 33 (F): 1.291 -0.328 ----- 0.183 0.619 ----- RESID 34 (P): ----- 0.192 ----- -1.254 0.528 ----- RESID 35 (L): 0.837 -0.209 ----- 1.383 -3.193 ----- RESID 36 (K): -2.118 -0.165 ----- 2.151 0.052 ----- RESID 37 (T): 0.947 -0.119 ----- 1.873 ----- ----- RESID 38 (P): ----- 0.188 ----- -0.559 -0.558 ----- RESID 39 (I): 3.102 0.359 ----- -1.497 ----- ----- RESID 40 (T): 13.123 1.098 ----- -0.513 2.764 ----- RESID 41 (L): 7.253 0.261 ----- 0.336 1.855 ----- RESID 42 (L): -1.695 0.225 ----- 0.227 3.304 ----- RESID 43 (A): -7.149 0.304 ----- -1.306 0.742 ----- RESID 44 (D): -1.283 0.054 ----- -0.848 -0.376 ----- RESID 45 (D): -3.641 -0.091 ----- -0.823 -0.735 ----- RESID 46 (G): -0.122 ----- ----- 0.330 ----- ----- RESID 47 (E): -1.184 -0.069 ----- 0.787 2.140 ----- RESID 48 (T): 0.883 -0.335 ----- 1.036 -1.055 ----- RESID 49 (E): -4.222 0.837 ----- -2.741 1.598 ----- RESID 50 (K): -4.885 -0.130 ----- -0.671 0.124 ----- RESID 51 (T): -4.430 1.257 ----- -3.728 1.865 ----- RESID 52 (F): -0.906 0.122 ----- -0.599 0.106 ----- RESID 53 (P): ----- 0.036 ----- -0.570 0.374 ----- RESID 54 (F): 2.327 0.210 ----- -2.240 -3.534 ----- RESID 55 (T): -6.019 0.227 ----- 0.617 -2.293 ----- RESID 56 (K): -0.716 -1.866 ----- 0.540 1.219 ----- RESID 57 (E): 1.651 0.132 ----- -1.376 -2.538 ----- RESID 58 (K): -3.418 -0.106 ----- 0.272 1.741 ----- RESID 59 (W): -6.094 -0.251 ----- 0.487 0.885 ----- RESID 60 (P): ----- -0.241 ----- -3.000 -2.159 ----- RESID 61 (L): 0.078 -0.518 ----- 0.268 -1.417 ----- RESID 62 (L): -0.523 -0.044 ----- 0.612 -0.582 ----- RESID 63 (D): -4.127 0.117 ----- -2.239 1.094 ----- RESID 64 (S): -2.640 -0.290 ----- -0.208 -0.934 ----- RESID 65 (E): 0.053 -0.144 ----- -0.757 -0.109 ----- RESID 66 (T): 3.065 -0.313 ----- 1.418 -0.409 ----- RESID 67 (M): -9.071 -0.000 ----- -1.898 -2.388 ----- RESID 68 (K): -2.565 -0.186 ----- 0.064 -0.588 ----- RESID 69 (E): -1.460 -0.220 ----- -0.626 -0.184 ----- RESID 70 (E): 1.638 0.084 ----- -0.009 0.988 ----- RESID 71 (R): 0.705 0.150 ----- -0.277 0.349 ----- RESID 72 (I): -2.905 0.338 ----- -1.213 2.821 ----- RESID 73 (T): -1.598 0.265 ----- -0.819 -0.846 ----- RESID 74 (Q): -1.221 -0.105 ----- -0.310 -1.899 ----- RESID 75 (E): 3.086 -0.240 ----- 1.788 -0.545 ----- RESID 76 (E): -4.697 -0.106 ----- 0.347 -1.343 ----- RESID 77 (G): -0.517 ----- ----- -0.903 ----- ----- RESID 78 (G): 1.111 ----- ----- -0.127 ----- ----- RESID 79 (I): 0.385 -0.043 ----- -0.282 -0.440 ----- RESID 80 (Y): 1.039 0.321 ----- -0.914 1.357 ----- RESID 81 (V): -0.650 0.688 ----- -1.165 1.006 ----- RESID 82 (S): -1.846 0.180 ----- -1.618 1.340 ----- RESID 83 (K): -2.907 -0.120 ----- -0.301 -0.433 ----- RESID 84 (F): 1.628 -0.033 ----- 0.892 -1.659 ----- RESID 85 (T): 5.314 -0.168 ----- -0.213 -1.709 ----- RESID 86 (L): -2.063 -0.017 ----- 0.600 0.493 ----- RESID 87 (N): 5.282 0.278 ----- -1.485 -0.155 ----- RESID 88 (E): -2.049 0.043 ----- 0.419 -0.941 ----- RESID 89 (P): ----- 0.128 ----- 1.111 -0.131 ----- RESID 90 (K): -9.587 0.033 ----- -0.761 0.286 ----- RESID 91 (H): 2.935 0.351 ----- -0.889 -0.715 ----- RESID 92 (K): 0.236 0.409 ----- -0.798 1.066 ----- RESID 93 (I): 1.552 0.253 ----- 0.527 -1.288 ----- RESID 94 (F): 1.099 -0.412 ----- -0.160 ----- ----- RESID 95 (E): -0.883 0.368 ----- 0.330 0.625 ----- RESID 96 (A): 0.612 0.407 ----- -0.458 1.469 ----- RESID 97 (G): -1.454 ----- ----- -0.111 ----- ----- RESID 98 (Y): -0.014 0.144 ----- 0.712 -1.482 ----- RESID 99 (E): 2.215 -0.035 ----- -0.462 0.226 ----- RESID 100 (E): -1.500 -0.538 ----- 1.471 -2.341 ----- RESID 101 (S): -2.728 0.238 ----- -1.011 0.144 ----- RESID 102 (E): -0.297 -0.019 ----- -0.265 -0.332 ----- RESID 103 (V): 5.305 -0.355 ----- 2.289 -2.116 ----- RESID 104 (D): 1.494 -0.021 ----- 0.758 -1.470 ----- RESID 105 (L): 0.511 0.154 ----- -0.109 0.037 ----- RESID 106 (R): 1.163 0.585 ----- 0.279 -0.160 ----- RESID 107 (V): 4.280 0.171 ----- 1.820 -0.434 ----- RESID 108 (E): 2.726 0.030 ----- -0.306 -1.349 ----- RESID 109 (F): 2.806 0.819 ----- -1.570 0.322 ----- RESID 110 (E): -0.122 0.192 ----- 0.940 1.393 ----- RESID 111 (L): 6.620 0.268 ----- -0.108 -1.111 ----- RESID 112 (Q): 1.535 0.066 ----- 1.978 -1.658 ----- RESID 113 (A): -3.593 0.046 ----- 0.457 -0.319 ----- RESID 114 (D): -2.620 -0.079 ----- -2.465 -1.705 ----- RESID 115 (G): 1.163 ----- ----- 0.645 ----- ----- RESID 116 (K): -1.855 -0.200 ----- -0.512 1.366 ----- RESID 117 (W): -3.658 ----- ----- -0.724 ----- ----- RESID 118 (Y): -8.373 0.349 ----- -0.857 1.019 ----- RESID 119 (V): -1.806 0.438 ----- -0.499 ----- ----- RESID 120 (V): -0.435 0.367 ----- -1.010 -0.518 ----- RESID 121 (D): -0.574 0.513 ----- -0.095 -0.611 ----- RESID 122 (C): -1.419 0.943 ----- -1.706 3.364 ----- RESID 123 (Y): 0.193 0.052 ----- -0.004 -1.393 ----- RESID 124 (T): 2.370 0.197 ----- -3.204 -2.337 ----- RESID 125 (G): 2.369 ----- ----- -0.323 ----- ----- RESID 126 (W): -2.409 -0.016 ----- 1.497 0.179 ----- RESID 127 (Y): -1.602 0.241 ----- -3.587 1.262 ----- RESID 128 (G): -3.563 ----- ----- 1.795 ----- ----- RESID 129 (Y): -5.045 -0.177 ----- 2.990 2.853 ----- RESID 130 (D): -5.141 -0.467 ----- -1.517 -4.183 ----- RESID 131 (L): 2.303 -0.195 ----- 0.647 1.441 ----- RESID 132 (P): ----- -0.050 ----- 65.248 -0.571 ----- RESID 133 (I): 2.300 0.206 ----- 0.666 0.068 ----- RESID 134 (G): 0.755 ----- ----- -0.382 ----- ----- RESID 135 (E): -3.091 0.053 ----- -0.189 0.402 ----- RESID 136 (L): 1.136 -0.001 ----- 0.052 -0.701 ----- RESID 137 (K): 0.471 -0.015 ----- 0.549 -0.552 ----- RESID 138 (Q): 0.383 -0.030 ----- -0.871 0.447 ----- RESID 139 (T): 1.359 0.545 ----- 1.453 -0.343 ----- RESID 140 (I): -1.775 -0.156 ----- 0.406 0.611 ----- RESID 141 (Q): 0.568 0.127 ----- -0.755 -0.729 ----- RESID 142 (N): 2.285 -0.145 ----- -0.317 -0.989 ----- RESID 143 (V): 4.160 -0.514 ----- 1.035 0.600 ----- RESID 144 (K): 1.393 -0.151 ----- 0.537 -0.221 ----- RESID 145 (E): -1.141 0.214 ----- -0.412 -0.271 ----- RESID 146 (E): 2.500 0.169 ----- -0.069 -0.900 ----- RESID 147 (N): 1.449 -0.078 ----- -1.731 -0.617 ----- RESID 148 (A): 0.544 -0.136 ----- 0.083 -0.622 ----- RESID 149 (A): -2.564 0.159 ----- -0.180 -0.846 ----- RESID 150 (F): -0.094 0.065 ----- -0.792 -0.429 ----- RESID 151 (K): -3.376 -0.476 ----- 0.364 0.408 ----- RESID 152 (E): -4.298 -0.048 ----- -0.510 -0.185 ----- RESID 153 (I): -6.771 0.251 ----- -1.698 -0.031 ----- RESID 154 (H): 0.218 0.178 ----- -1.528 -2.080 ----- DATA CS_STAT_INFO N RMS: 3.319 ppm Count: 146 Average Difference: 0.456 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 150 Average Difference: -0.023 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.430 ppm Count: 152 Average Difference: -0.262 +/- 5.442 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 136 Average Difference: 0.187 +/- 1.399 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 3 (S): N 114.847 114.847 113.510 1.337 RESID 3 (S): HA 4.463 4.463 4.611 -0.148 RESID 3 (S): CA 58.340 58.340 57.648 0.692 RESID 3 (S): CB 63.457 63.457 65.124 -1.667 RESID 4 (E): N 121.498 121.498 120.066 1.432 RESID 4 (E): HA 4.332 4.332 4.518 -0.186 RESID 4 (E): CA 56.443 56.443 56.067 0.376 RESID 4 (E): CB 29.966 29.966 30.133 -0.167 RESID 5 (L): N 121.589 121.589 122.992 -1.403 RESID 5 (L): HA 4.437 4.437 4.544 -0.107 RESID 5 (L): CA 55.019 55.019 56.485 -1.466 RESID 5 (L): CB 42.243 42.243 43.060 -0.817 RESID 6 (T): N 113.708 113.708 115.878 -2.170 RESID 6 (T): HA 4.470 4.470 4.861 -0.391 RESID 6 (T): CA 61.409 61.409 61.557 -0.148 RESID 6 (T): CB 69.544 69.544 69.767 -0.223 RESID 7 (T): N 114.945 114.945 115.964 -1.019 RESID 7 (T): HA 4.415 4.415 4.463 -0.048 RESID 7 (T): CA 61.435 61.435 61.708 -0.273 RESID 7 (T): CB 69.506 69.506 70.029 -0.523 RESID 8 (Q): N 121.368 121.368 121.975 -0.607 RESID 8 (Q): CA 55.684 55.684 55.692 -0.008 RESID 9 (D): N 120.595 120.595 119.300 1.295 RESID 9 (D): HA 4.647 4.647 4.717 -0.070 RESID 9 (D): CA 54.115 54.115 53.405 0.710 RESID 9 (D): CB 41.328 41.328 42.247 -0.919 RESID 10 (G): N 106.984 106.984 107.882 -0.898 RESID 10 (G): CA 44.495 44.495 45.245 -0.750 RESID 11 (E): N 120.879 120.879 120.001 0.878 RESID 11 (E): HA 4.189 4.189 4.351 -0.162 RESID 11 (E): CA 56.510 56.510 56.738 -0.228 RESID 11 (E): CB 33.069 33.069 31.655 1.414 RESID 12 (D): N 126.686 126.686 123.009 3.677 RESID 12 (D): HA 4.750 4.750 4.604 0.146 RESID 12 (D): CA 54.347 54.347 53.954 0.393 RESID 12 (D): CB 42.771 42.771 41.618 1.153 RESID 13 (F): N 128.055 128.055 120.966 7.089 RESID 13 (F): HA 3.412 3.412 3.798 -0.386 RESID 13 (F): CA 62.551 62.551 60.152 2.399 RESID 13 (F): CB 38.833 38.833 38.476 0.357 RESID 14 (K): N 117.498 117.498 118.582 -1.084 RESID 14 (K): HA 3.581 3.581 3.902 -0.321 RESID 14 (K): CA 59.461 59.461 57.074 2.387 RESID 14 (K): CB 31.344 31.344 31.866 -0.522 RESID 15 (S): N 113.775 113.775 116.021 -2.246 RESID 15 (S): HA 4.167 4.167 4.022 0.145 RESID 15 (S): CA 61.099 61.099 61.355 -0.256 RESID 15 (S): CB 62.428 62.428 62.913 -0.485 RESID 16 (F): N 122.292 122.292 119.257 3.035 RESID 16 (F): HA 4.290 4.290 4.428 -0.138 RESID 16 (F): CA 59.773 59.773 59.997 -0.224 RESID 16 (F): CB 37.175 37.175 38.429 -1.254 RESID 17 (L): N 122.472 122.472 121.601 0.871 RESID 17 (L): HA 2.850 2.850 3.148 -0.298 RESID 17 (L): CA 56.619 56.619 56.608 0.011 RESID 17 (L): CB 40.462 40.462 39.930 0.532 RESID 18 (D): N 117.331 117.331 117.654 -0.323 RESID 18 (D): HA 4.115 4.115 4.233 -0.118 RESID 18 (D): CA 56.395 56.395 56.818 -0.423 RESID 18 (D): CB 40.353 40.353 40.492 -0.139 RESID 19 (K): N 120.032 120.032 116.543 3.489 RESID 19 (K): HA 3.677 3.677 4.141 -0.464 RESID 19 (K): CA 59.067 59.067 57.580 1.487 RESID 19 (K): CB 31.936 31.936 33.073 -1.137 RESID 20 (F): N 119.607 119.607 121.473 -1.866 RESID 20 (F): HA 4.109 4.109 4.278 -0.169 RESID 20 (F): CA 62.090 62.090 61.354 0.736 RESID 20 (F): CB 40.469 40.469 39.415 1.054 RESID 21 (T): N 101.473 101.473 108.721 -7.248 RESID 21 (T): HA 4.259 4.259 4.242 0.017 RESID 21 (T): CA 61.774 61.774 62.644 -0.870 RESID 22 (S): N 111.453 111.453 117.152 -5.699 RESID 22 (S): HA 4.165 4.165 4.340 -0.175 RESID 22 (S): CA 58.215 58.215 57.070 1.145 RESID 22 (S): CB 64.570 64.570 63.882 0.688 RESID 23 (S): N 114.184 114.184 115.512 -1.328 RESID 23 (S): HA 4.764 4.764 4.763 0.001 RESID 23 (S): CA 55.669 55.669 58.007 -2.338 RESID 23 (S): CB 64.011 64.011 63.783 0.228 RESID 24 (A): N 133.370 133.370 129.735 3.635 RESID 24 (A): HA 3.956 3.956 4.028 -0.072 RESID 24 (A): CA 55.106 55.106 55.878 -0.772 RESID 24 (A): CB 19.835 19.835 19.146 0.688 RESID 25 (A): N 117.430 117.430 119.998 -2.568 RESID 25 (A): HA 4.317 4.317 4.475 -0.158 RESID 25 (A): CA 55.201 55.201 54.473 0.728 RESID 25 (A): CB 18.349 18.349 18.526 -0.177 RESID 26 (F): N 116.042 116.042 114.376 1.666 RESID 26 (F): HA 4.310 4.310 4.862 -0.552 RESID 26 (F): CA 60.759 60.759 58.642 2.116 RESID 26 (F): CB 39.310 39.310 40.212 -0.902 RESID 27 (Q): N 121.820 121.820 120.469 1.351 RESID 27 (Q): HA 3.391 3.391 3.865 -0.474 RESID 27 (Q): CA 60.094 60.094 59.559 0.535 RESID 27 (Q): CB 27.457 27.457 28.469 -1.012 RESID 28 (Y): N 111.517 111.517 117.089 -5.572 RESID 28 (Y): HA 4.130 4.130 3.748 0.382 RESID 28 (Y): CA 62.357 62.357 60.210 2.147 RESID 28 (Y): CB 38.568 38.568 37.566 1.002 RESID 29 (T): N 106.324 106.324 106.737 -0.413 RESID 29 (T): HA 4.489 4.489 4.252 0.237 RESID 29 (T): CA 63.765 63.765 63.072 0.693 RESID 29 (T): CB 69.568 69.568 68.642 0.926 RESID 30 (R): N 117.696 117.696 122.015 -4.319 RESID 30 (R): HA 4.701 4.701 3.843 0.858 RESID 30 (R): CA 52.760 52.760 55.077 -2.317 RESID 30 (R): CB 35.047 35.047 31.077 3.970 RESID 31 (V): N 119.395 119.395 118.549 0.846 RESID 31 (V): HA 4.230 4.230 4.703 -0.473 RESID 31 (V): CA 61.191 61.191 60.632 0.559 RESID 31 (V): CB 32.173 32.173 35.382 -3.208 RESID 32 (K): N 126.124 126.124 125.804 0.320 RESID 32 (K): HA 4.184 4.184 4.676 -0.492 RESID 32 (K): CA 53.958 53.958 54.618 -0.660 RESID 32 (K): CB 31.112 31.112 33.683 -2.571 RESID 33 (F): N 119.303 119.303 118.882 0.421 RESID 33 (F): HA 4.514 4.514 4.897 -0.383 RESID 33 (F): CA 56.272 56.272 55.331 0.941 RESID 33 (F): CB 40.378 40.378 40.173 0.205 RESID 34 (P): HA 4.968 4.968 4.720 0.248 RESID 34 (P): CA 61.633 61.633 62.881 -1.248 RESID 34 (P): CB 33.732 33.732 33.041 0.690 RESID 35 (L): N 120.016 120.016 119.538 0.478 RESID 35 (L): HA 4.222 4.222 4.566 -0.344 RESID 35 (L): CA 54.840 54.840 53.851 0.989 RESID 35 (L): CB 41.244 41.244 43.623 -2.379 RESID 36 (K): N 117.066 117.066 119.052 -1.986 RESID 36 (K): HA 3.975 3.975 4.350 -0.375 RESID 36 (K): CA 60.247 60.247 57.299 2.948 RESID 36 (K): CB 32.832 32.832 32.800 0.032 RESID 37 (T): N 117.574 117.574 118.169 -0.595 RESID 37 (T): HA 4.797 4.797 4.747 0.050 RESID 37 (T): CA 60.396 60.396 60.184 0.212 RESID 38 (P): HA 5.019 5.019 4.871 0.148 RESID 38 (P): CA 61.923 61.923 62.336 -0.413 RESID 38 (P): CB 32.631 32.631 32.578 0.054 RESID 39 (I): N 119.949 119.949 121.309 -1.360 RESID 39 (I): HA 4.239 4.239 4.201 0.038 RESID 39 (I): CA 62.133 62.133 62.278 -0.145 RESID 40 (T): N 123.962 123.962 123.668 0.294 RESID 40 (T): HA 5.057 5.057 5.043 0.014 RESID 40 (T): CA 62.262 62.262 61.564 0.698 RESID 40 (T): CB 69.891 69.891 69.894 -0.003 RESID 41 (L): N 125.633 125.633 125.433 0.200 RESID 41 (L): HA 5.102 5.102 4.685 0.417 RESID 41 (L): CA 52.638 52.638 53.387 -0.749 RESID 41 (L): CB 45.180 45.180 45.399 -0.219 RESID 42 (L): N 120.788 120.788 123.213 -2.425 RESID 42 (L): HA 4.748 4.748 4.520 0.228 RESID 42 (L): CA 53.724 53.724 54.203 -0.479 RESID 42 (L): CB 44.384 44.384 41.652 2.732 RESID 43 (A): N 123.073 123.073 129.022 -5.949 RESID 43 (A): HA 4.430 4.430 4.228 0.202 RESID 43 (A): CA 51.288 51.288 52.527 -1.239 RESID 43 (A): CB 20.014 20.014 19.632 0.382 RESID 44 (D): N 118.196 118.196 118.835 -0.639 RESID 44 (D): HA 4.426 4.426 4.384 0.042 RESID 44 (D): CA 56.028 56.028 56.875 -0.847 RESID 44 (D): CB 40.210 40.210 40.670 -0.460 RESID 45 (D): N 115.018 115.018 118.015 -2.997 RESID 45 (D): HA 4.469 4.469 4.506 -0.037 RESID 45 (D): CA 53.794 53.794 54.205 -0.411 RESID 45 (D): CB 39.864 39.864 41.006 -1.142 RESID 46 (G): N 107.499 107.499 108.029 -0.530 RESID 46 (G): CA 45.914 45.914 45.509 0.405 RESID 47 (E): N 117.331 117.331 117.137 0.194 RESID 47 (E): HA 4.531 4.531 4.541 -0.010 RESID 47 (E): CA 56.938 56.938 55.605 1.333 RESID 47 (E): CB 33.133 33.133 30.607 2.526 RESID 48 (T): N 118.462 118.462 118.629 -0.167 RESID 48 (T): HA 4.243 4.243 4.553 -0.310 RESID 48 (T): CA 62.834 62.834 61.845 0.989 RESID 48 (T): CB 68.649 68.649 70.146 -1.497 RESID 49 (E): N 123.834 123.834 127.790 -3.956 RESID 49 (E): HA 4.945 4.945 4.408 0.537 RESID 49 (E): CA 55.358 55.358 57.606 -2.248 RESID 49 (E): CB 31.395 31.395 30.303 1.092 RESID 50 (K): N 122.868 122.868 126.152 -3.284 RESID 50 (K): HA 4.641 4.641 4.673 -0.032 RESID 50 (K): CA 54.111 54.111 54.738 -0.627 RESID 50 (K): CB 35.312 35.312 35.718 -0.406 RESID 51 (T): N 111.386 111.386 114.308 -2.922 RESID 51 (T): HA 5.619 5.619 5.206 0.413 RESID 51 (T): CA 58.980 58.980 61.417 -2.437 RESID 51 (T): CB 71.277 71.277 69.644 1.633 RESID 52 (F): N 120.631 120.631 118.809 1.822 RESID 52 (F): HA 4.963 4.963 4.831 0.132 RESID 52 (F): CA 54.129 54.129 55.474 -1.345 RESID 52 (F): CB 41.049 41.049 41.542 -0.493 RESID 53 (P): HA 4.448 4.448 4.518 -0.070 RESID 53 (P): CA 62.489 62.489 62.962 -0.473 RESID 53 (P): CB 32.240 32.240 31.678 0.562 RESID 54 (F): N 128.034 128.034 126.858 1.176 RESID 54 (F): HA 4.828 4.828 4.518 0.310 RESID 54 (F): CA 55.509 55.509 57.802 -2.293 RESID 54 (F): CB 37.028 37.028 39.909 -2.881 RESID 55 (T): N 111.757 111.757 118.096 -6.339 RESID 55 (T): HA 4.413 4.413 4.205 0.208 RESID 55 (T): CA 60.578 60.578 59.908 0.670 RESID 55 (T): CB 69.447 69.447 71.396 -1.949 RESID 56 (K): N 118.734 118.734 119.813 -1.079 RESID 56 (K): HA 2.482 2.482 4.099 -1.617 RESID 56 (K): CA 59.381 59.381 59.199 0.182 RESID 56 (K): CB 33.250 33.250 31.843 1.407 RESID 57 (E): N 119.675 119.675 118.782 0.893 RESID 57 (E): HA 4.269 4.269 4.057 0.212 RESID 57 (E): CA 57.152 57.152 58.732 -1.580 RESID 57 (E): CB 26.950 26.950 29.154 -2.204 RESID 58 (K): N 114.700 114.700 115.776 -1.076 RESID 58 (K): HA 4.312 4.312 4.480 -0.168 RESID 58 (K): CA 55.595 55.595 54.921 0.674 RESID 58 (K): CB 32.011 32.011 30.770 1.241 RESID 59 (W): N 118.204 118.204 124.874 -6.670 RESID 59 (W): HA 5.099 5.099 5.329 -0.230 RESID 59 (W): CA 55.577 55.577 54.952 0.625 RESID 59 (W): CB 32.037 32.037 30.146 1.891 RESID 60 (P): HA 4.263 4.263 4.539 -0.276 RESID 60 (P): CA 59.721 59.721 62.772 -3.051 RESID 60 (P): CB 29.849 29.849 32.066 -2.217 RESID 61 (L): N 123.758 123.758 124.915 -1.157 RESID 61 (L): HA 3.639 3.639 4.235 -0.596 RESID 61 (L): CA 54.875 54.875 54.390 0.485 RESID 61 (L): CB 40.815 40.815 42.337 -1.522 RESID 62 (L): N 124.052 124.052 125.123 -1.071 RESID 62 (L): HA 4.355 4.355 4.230 0.125 RESID 62 (L): CA 53.992 53.992 54.462 -0.470 RESID 62 (L): CB 44.686 44.686 42.285 2.401 RESID 63 (D): N 117.271 117.271 120.549 -3.278 RESID 63 (D): HA 5.033 5.033 4.786 0.247 RESID 63 (D): CA 51.101 51.101 52.681 -1.579 RESID 63 (D): CB 43.345 43.345 43.595 -0.250 RESID 64 (S): N 112.856 112.856 116.130 -3.274 RESID 64 (S): HA 3.865 3.865 4.201 -0.336 RESID 64 (S): CA 60.910 60.910 61.363 -0.453 RESID 64 (S): CB 62.378 62.378 63.321 -0.943 RESID 65 (E): N 120.070 120.070 120.836 -0.766 RESID 65 (E): HA 4.018 4.018 4.244 -0.226 RESID 65 (E): CA 58.343 58.343 58.832 -0.489 RESID 65 (E): CB 28.887 28.887 29.373 -0.487 RESID 66 (T): N 115.852 115.852 112.633 3.219 RESID 66 (T): HA 3.991 3.991 4.293 -0.302 RESID 66 (T): CA 65.804 65.804 64.963 0.841 RESID 66 (T): CB 68.451 68.451 68.838 -0.387 RESID 67 (M): N 113.585 113.585 121.138 -7.553 RESID 67 (M): HA 4.267 4.267 4.573 -0.306 RESID 67 (M): CA 52.135 52.135 55.496 -3.361 RESID 67 (M): CB 28.963 28.963 30.843 -1.880 RESID 68 (K): N 118.462 118.462 120.707 -2.245 RESID 68 (K): HA 4.370 4.370 4.550 -0.180 RESID 68 (K): CA 55.482 55.482 55.524 -0.042 RESID 68 (K): CB 34.179 34.179 35.581 -1.402 RESID 69 (E): N 121.700 121.700 123.089 -1.389 RESID 69 (E): HA 4.524 4.524 4.991 -0.467 RESID 69 (E): CA 55.942 55.942 56.147 -0.205 RESID 69 (E): CB 30.424 30.424 30.613 -0.189 RESID 70 (E): N 123.445 123.445 125.968 -2.523 RESID 70 (E): HA 4.697 4.697 4.666 0.031 RESID 70 (E): CA 55.473 55.473 55.007 0.466 RESID 70 (E): CB 33.162 33.162 32.824 0.338 RESID 71 (R): N 122.150 122.150 121.817 0.333 RESID 71 (R): HA 5.151 5.151 4.840 0.311 RESID 71 (R): CA 55.448 55.448 55.682 -0.234 RESID 71 (R): CB 31.703 31.703 31.636 0.067 RESID 72 (I): N 125.686 125.686 129.036 -3.350 RESID 72 (I): HA 4.596 4.596 4.362 0.234 RESID 72 (I): CA 59.512 59.512 60.018 -0.506 RESID 72 (I): CB 41.095 41.095 38.487 2.608 RESID 73 (T): N 121.600 121.600 123.395 -1.795 RESID 73 (T): HA 4.603 4.603 4.316 0.287 RESID 73 (T): CA 61.937 61.937 62.736 -0.799 RESID 73 (T): CB 68.669 68.669 67.231 1.438 RESID 74 (Q): N 124.607 124.607 125.877 -1.270 RESID 74 (Q): HA 4.581 4.581 4.435 0.146 RESID 74 (Q): CA 54.689 54.689 55.357 -0.668 RESID 74 (Q): CB 29.490 29.490 29.015 0.475 RESID 75 (E): N 122.962 122.962 125.601 -2.639 RESID 75 (E): HA 4.059 4.059 4.094 -0.035 RESID 75 (E): CA 58.845 58.845 58.757 0.088 RESID 75 (E): CB 29.573 29.573 29.018 0.555 RESID 76 (E): N 115.466 115.466 117.351 -1.885 RESID 76 (E): HA 4.308 4.308 4.417 -0.109 RESID 76 (E): CA 56.777 56.777 56.352 0.425 RESID 76 (E): CB 29.072 29.072 29.773 -0.700 RESID 77 (G): N 106.771 106.771 106.415 0.356 RESID 77 (G): CA 45.014 45.014 45.023 -0.009 RESID 78 (G): N 108.535 108.535 107.497 1.038 RESID 78 (G): CA 44.707 44.707 44.869 -0.162 RESID 79 (I): N 121.066 121.066 121.643 -0.577 RESID 79 (I): HA 4.807 4.807 4.487 0.320 RESID 79 (I): CA 60.343 60.343 61.661 -1.318 RESID 79 (I): CB 39.220 39.220 37.507 1.713 RESID 80 (Y): N 130.709 130.709 130.458 0.251 RESID 80 (Y): HA 4.264 4.264 4.542 -0.278 RESID 80 (Y): CA 58.161 58.161 58.529 -0.368 RESID 80 (Y): CB 40.621 40.621 38.774 1.847 RESID 81 (V): N 126.965 126.965 126.671 0.294 RESID 81 (V): HA 4.854 4.854 4.869 -0.015 RESID 81 (V): CA 60.457 60.457 60.386 0.071 RESID 81 (V): CB 35.004 35.004 36.353 -1.349 RESID 82 (S): N 120.914 120.914 123.871 -2.957 RESID 82 (S): HA 5.185 5.185 4.911 0.274 RESID 82 (S): CA 55.260 55.260 57.523 -2.263 RESID 82 (S): CB 64.785 64.785 63.481 1.304 RESID 83 (K): N 119.415 119.415 122.617 -3.202 RESID 83 (K): HA 4.778 4.778 4.693 0.085 RESID 83 (K): CA 54.759 54.759 53.985 0.774 RESID 83 (K): CB 35.514 35.514 36.810 -1.296 RESID 84 (F): N 119.220 119.220 116.788 2.432 RESID 84 (F): HA 5.441 5.441 4.970 0.471 RESID 84 (F): CA 58.414 58.414 56.182 2.232 RESID 84 (F): CB 37.523 37.523 38.270 -0.747 RESID 85 (T): N 119.257 119.257 117.827 1.430 RESID 85 (T): HA 4.057 4.057 4.115 -0.058 RESID 85 (T): CA 62.660 62.660 64.104 -1.444 RESID 85 (T): CB 67.698 67.698 69.314 -1.616 RESID 86 (L): N 121.612 121.612 121.734 -0.122 RESID 86 (L): HA 4.598 4.598 4.620 -0.022 RESID 86 (L): CA 55.245 55.245 54.593 0.652 RESID 86 (L): CB 44.657 44.657 43.778 0.879 RESID 87 (N): N 127.684 127.684 122.555 5.129 RESID 87 (N): HA 5.011 5.011 4.645 0.366 RESID 87 (N): CA 51.299 51.299 52.742 -1.443 RESID 87 (N): CB 38.595 38.595 38.032 0.563 RESID 88 (E): N 120.509 120.509 120.961 -0.452 RESID 88 (E): HA 4.857 4.857 4.472 0.385 RESID 88 (E): CA 54.382 54.382 54.858 -0.476 RESID 88 (E): CB 29.808 29.808 29.790 0.018 RESID 89 (P): HA 4.381 4.381 4.532 -0.151 RESID 89 (P): CA 65.898 65.898 65.180 0.719 RESID 89 (P): CB 32.351 32.351 32.084 0.267 RESID 90 (K): N 107.288 107.288 115.162 -7.874 RESID 90 (K): HA 4.684 4.684 4.647 0.037 RESID 90 (K): CA 54.979 54.979 55.746 -0.767 RESID 90 (K): CB 32.994 32.994 32.900 0.094 RESID 91 (H): N 119.523 119.523 118.748 0.775 RESID 91 (H): HA 5.777 5.777 4.855 0.922 RESID 91 (H): CA 53.705 53.705 55.066 -1.361 RESID 91 (H): CB 32.194 32.194 30.409 1.785 RESID 92 (K): N 122.527 122.527 127.018 -4.491 RESID 92 (K): HA 5.129 5.129 4.941 0.188 RESID 92 (K): CA 54.291 54.291 54.666 -0.375 RESID 92 (K): CB 37.479 37.479 33.950 3.529 RESID 93 (I): N 121.564 121.564 126.243 -4.679 RESID 93 (I): HA 5.310 5.310 4.143 1.167 RESID 93 (I): CA 61.137 61.137 61.358 -0.221 RESID 93 (I): CB 41.088 41.088 37.993 3.095 RESID 94 (F): N 128.955 128.955 125.869 3.086 RESID 94 (F): HA 4.900 4.900 5.269 -0.369 RESID 94 (F): CA 55.843 55.843 56.277 -0.434 RESID 95 (E): N 124.809 124.809 127.912 -3.103 RESID 95 (E): HA 5.418 5.418 5.224 0.194 RESID 95 (E): CA 54.481 54.481 53.439 1.042 RESID 95 (E): CB 35.160 35.160 33.688 1.472 RESID 96 (A): N 123.759 123.759 122.922 0.837 RESID 96 (A): HA 5.379 5.379 5.232 0.147 RESID 96 (A): CA 49.541 49.541 50.183 -0.642 RESID 96 (A): CB 23.830 23.830 22.082 1.748 RESID 97 (G): N 106.592 106.592 106.215 0.377 RESID 97 (G): CA 45.435 45.435 45.186 0.249 RESID 98 (Y): N 119.250 119.250 120.028 -0.778 RESID 98 (Y): HA 4.818 4.818 4.979 -0.161 RESID 98 (Y): CA 59.387 59.387 57.677 1.710 RESID 98 (Y): CB 38.122 38.122 38.926 -0.804 RESID 99 (E): N 123.080 123.080 125.756 -2.676 RESID 99 (E): HA 4.009 4.009 4.070 -0.061 RESID 99 (E): CA 58.409 58.409 59.092 -0.683 RESID 99 (E): CB 30.254 30.254 29.901 0.353 RESID 100 (E): N 116.459 116.459 116.705 -0.246 RESID 100 (E): HA 4.036 4.036 4.512 -0.476 RESID 100 (E): CA 57.404 57.404 56.235 1.169 RESID 100 (E): CB 27.576 27.576 30.085 -2.509 RESID 101 (S): N 113.069 113.069 115.135 -2.066 RESID 101 (S): HA 4.839 4.839 4.637 0.202 RESID 101 (S): CA 56.024 56.024 57.722 -1.698 RESID 101 (S): CB 64.806 64.806 65.276 -0.470 RESID 102 (E): N 120.439 120.439 121.536 -1.097 RESID 102 (E): HA 4.389 4.389 4.505 -0.116 RESID 102 (E): CA 55.804 55.804 56.015 -0.211 RESID 102 (E): CB 29.985 29.985 30.159 -0.174 RESID 103 (V): N 118.899 118.899 117.053 1.846 RESID 103 (V): HA 4.086 4.086 3.957 0.129 RESID 103 (V): CA 62.699 62.699 62.962 -0.264 RESID 103 (V): CB 32.261 32.261 32.203 0.058 RESID 104 (D): N 120.965 120.965 120.060 0.905 RESID 104 (D): HA 5.003 5.003 5.029 -0.026 RESID 104 (D): CA 54.914 54.914 54.169 0.745 RESID 104 (D): CB 42.791 42.791 43.906 -1.115 RESID 105 (L): N 120.365 120.365 119.563 0.802 RESID 105 (L): HA 5.295 5.295 4.858 0.437 RESID 105 (L): CA 54.431 54.431 55.188 -0.756 RESID 105 (L): CB 46.001 46.001 45.022 0.979 RESID 106 (R): N 126.289 126.289 125.620 0.669 RESID 106 (R): HA 5.825 5.825 5.202 0.623 RESID 106 (R): CA 54.672 54.672 54.972 -0.300 RESID 106 (R): CB 33.920 33.920 34.583 -0.663 RESID 107 (V): N 126.145 126.145 121.808 4.337 RESID 107 (V): HA 4.679 4.679 4.584 0.095 RESID 107 (V): CA 61.671 61.671 60.292 1.379 RESID 107 (V): CB 35.350 35.350 36.185 -0.835 RESID 108 (E): N 127.093 127.093 121.305 5.788 RESID 108 (E): HA 5.267 5.267 4.813 0.454 RESID 108 (E): CA 54.761 54.761 55.063 -0.302 RESID 108 (E): CB 32.567 32.567 33.945 -1.378 RESID 109 (F): N 124.592 124.592 122.770 1.822 RESID 109 (F): HA 6.028 6.028 5.242 0.786 RESID 109 (F): CA 55.945 55.945 57.108 -1.163 RESID 109 (F): CB 43.099 43.099 41.484 1.615 RESID 110 (E): N 122.143 122.143 122.814 -0.671 RESID 110 (E): HA 5.193 5.193 5.570 -0.377 RESID 110 (E): CA 55.443 55.443 54.505 0.938 RESID 110 (E): CB 35.816 35.816 33.717 2.099 RESID 111 (L): N 129.616 129.616 123.091 6.525 RESID 111 (L): HA 3.808 3.808 3.948 -0.140 RESID 111 (L): CA 53.470 53.470 52.875 0.595 RESID 111 (L): CB 40.400 40.400 41.795 -1.395 RESID 112 (Q): N 124.742 124.742 124.314 0.428 RESID 112 (Q): HA 4.439 4.439 4.216 0.223 RESID 112 (Q): CA 55.802 55.802 54.375 1.427 RESID 112 (Q): CB 28.753 28.753 29.614 -0.861 RESID 113 (A): N 121.195 121.195 125.049 -3.854 RESID 113 (A): HA 4.048 4.048 3.935 0.113 RESID 113 (A): CA 54.518 54.518 54.401 0.117 RESID 113 (A): CB 18.199 18.199 18.327 -0.128 RESID 114 (D): N 114.525 114.525 116.334 -1.809 RESID 114 (D): HA 4.399 4.399 4.490 -0.091 RESID 114 (D): CA 52.908 52.908 54.329 -1.421 RESID 114 (D): CB 39.058 39.058 40.699 -1.641 RESID 115 (G): N 107.526 107.526 106.962 0.564 RESID 115 (G): CA 45.784 45.784 45.698 0.086 RESID 116 (K): N 118.818 118.818 119.850 -1.032 RESID 116 (K): HA 4.450 4.450 4.735 -0.285 RESID 116 (K): CA 54.171 54.171 54.684 -0.513 RESID 116 (K): CB 35.039 35.039 33.684 1.355 RESID 117 (W): N 118.939 118.939 124.242 -5.303 RESID 117 (W): CA 56.956 56.956 58.295 -1.339 RESID 118 (Y): N 112.644 112.644 120.167 -7.523 RESID 118 (Y): HA 5.277 5.277 4.925 0.352 RESID 118 (Y): CA 56.219 56.219 56.867 -0.648 RESID 118 (Y): CB 43.282 43.282 41.671 1.611 RESID 119 (V): N 119.842 119.842 123.348 -3.506 RESID 119 (V): HA 4.515 4.515 4.315 0.200 RESID 119 (V): CA 62.442 62.442 64.006 -1.564 RESID 120 (V): N 114.552 114.552 112.299 2.253 RESID 120 (V): HA 4.738 4.738 4.507 0.231 RESID 120 (V): CA 59.595 59.595 60.307 -0.712 RESID 120 (V): CB 32.852 32.852 33.179 -0.327 RESID 121 (D): N 118.234 118.234 119.408 -1.174 RESID 121 (D): HA 5.263 5.263 4.795 0.468 RESID 121 (D): CA 53.663 53.663 53.958 -0.295 RESID 121 (D): CB 43.887 43.887 44.552 -0.665 RESID 122 (C): N 121.036 121.036 123.512 -2.476 RESID 122 (C): HA 5.571 5.571 4.611 0.960 RESID 122 (C): CA 57.052 57.052 57.757 -0.705 RESID 122 (C): CB 30.834 30.834 27.440 3.394 RESID 123 (Y): N 127.672 127.672 123.501 4.171 RESID 123 (Y): HA 5.010 5.010 4.665 0.345 RESID 123 (Y): CA 57.169 57.169 59.454 -2.285 RESID 123 (Y): CB 41.408 41.408 40.240 1.168 RESID 124 (T): N 120.833 120.833 119.322 1.511 RESID 124 (T): HA 4.987 4.987 4.438 0.549 RESID 124 (T): CA 57.153 57.153 60.193 -3.040 RESID 124 (T): CB 68.607 68.607 71.360 -2.753 RESID 125 (G): N 114.347 114.347 111.261 3.086 RESID 125 (G): CA 46.328 46.328 46.033 0.295 RESID 126 (W): N 119.918 119.918 122.216 -2.298 RESID 126 (W): HA 4.070 4.070 4.088 -0.018 RESID 126 (W): CA 60.564 60.564 59.170 1.393 RESID 126 (W): CB 29.639 29.639 29.250 0.389 RESID 127 (Y): N 113.911 113.911 117.387 -3.476 RESID 127 (Y): HA 4.994 4.994 4.710 0.284 RESID 127 (Y): CA 53.384 53.384 56.598 -3.214 RESID 127 (Y): CB 38.584 38.584 36.329 2.255 RESID 128 (G): N 105.181 105.181 108.969 -3.788 RESID 128 (G): CA 45.189 45.189 44.578 0.611 RESID 129 (Y): N 116.588 116.588 117.240 -0.652 RESID 129 (Y): HA 4.664 4.664 4.881 -0.217 RESID 129 (Y): CA 59.565 59.565 58.106 1.458 RESID 129 (Y): CB 38.853 38.853 38.993 -0.140 RESID 130 (D): N 115.195 115.195 118.084 -2.889 RESID 130 (D): HA 4.385 4.385 4.627 -0.242 RESID 130 (D): CA 53.130 53.130 54.750 -1.620 RESID 130 (D): CB 38.685 38.685 40.929 -2.244 RESID 131 (L): N 124.887 124.887 122.342 2.545 RESID 131 (L): HA 4.481 4.481 4.736 -0.255 RESID 131 (L): CA 53.605 53.605 52.763 0.842 RESID 131 (L): CB 42.441 42.441 43.051 -0.610 RESID 132 (P): HA 4.683 4.683 4.655 0.028 RESID 132 (P): CA 127.065 127.065 61.871 65.194 RESID 132 (P): CB 32.327 32.327 33.088 -0.761 RESID 133 (I): N 123.765 123.765 119.797 3.968 RESID 133 (I): HA 3.729 3.729 3.799 -0.070 RESID 133 (I): CA 64.860 64.860 63.225 1.635 RESID 133 (I): CB 38.063 38.063 38.245 -0.182 RESID 134 (G): N 107.030 107.030 107.733 -0.703 RESID 134 (G): CA 45.976 45.976 46.129 -0.153 RESID 135 (E): N 116.566 116.566 122.452 -5.886 RESID 135 (E): HA 4.664 4.664 4.181 0.483 RESID 135 (E): CA 55.414 55.414 57.605 -2.191 RESID 135 (E): CB 30.195 30.195 28.745 1.450 RESID 136 (L): N 124.239 124.239 122.311 1.928 RESID 136 (L): HA 4.044 4.044 3.928 0.116 RESID 136 (L): CA 59.116 59.116 57.776 1.340 RESID 136 (L): CB 41.007 41.007 41.602 -0.595 RESID 137 (K): N 117.225 117.225 117.340 -0.115 RESID 137 (K): HA 3.863 3.863 3.826 0.037 RESID 137 (K): CA 60.455 60.455 59.834 0.621 RESID 137 (K): CB 31.203 31.203 31.949 -0.746 RESID 138 (Q): N 118.718 118.718 118.365 0.353 RESID 138 (Q): HA 4.052 4.052 4.112 -0.060 RESID 138 (Q): CA 57.875 57.875 58.571 -0.695 RESID 138 (Q): CB 28.235 28.235 28.132 0.103 RESID 139 (T): N 117.970 117.970 116.734 1.236 RESID 139 (T): HA 4.532 4.532 3.929 0.603 RESID 139 (T): CA 68.145 68.145 66.453 1.692 RESID 139 (T): CB 68.103 68.103 68.150 -0.047 RESID 140 (I): N 120.391 120.391 123.131 -2.740 RESID 140 (I): HA 3.727 3.727 4.119 -0.392 RESID 140 (I): CA 65.256 65.256 64.029 1.227 RESID 140 (I): CB 38.113 38.113 37.895 0.218 RESID 141 (Q): N 118.917 118.917 119.717 -0.800 RESID 141 (Q): HA 4.015 4.015 3.869 0.146 RESID 141 (Q): CA 58.371 58.371 59.108 -0.737 RESID 141 (Q): CB 27.347 27.347 28.169 -0.822 RESID 142 (N): N 119.936 119.936 116.867 3.069 RESID 142 (N): HA 4.515 4.515 4.423 0.092 RESID 142 (N): CA 55.799 55.799 55.521 0.278 RESID 142 (N): CB 37.630 37.630 37.907 -0.277 RESID 143 (V): N 123.195 123.195 119.211 3.984 RESID 143 (V): HA 2.716 2.716 3.296 -0.580 RESID 143 (V): CA 66.497 66.497 65.642 0.855 RESID 143 (V): CB 30.989 30.989 30.794 0.195 RESID 144 (K): N 120.348 120.348 118.084 2.264 RESID 144 (K): HA 3.881 3.881 3.985 -0.104 RESID 144 (K): CA 60.123 60.123 59.827 0.296 RESID 144 (K): CB 31.882 31.882 32.139 -0.258 RESID 145 (E): N 119.220 119.220 118.800 0.420 RESID 145 (E): HA 4.183 4.183 4.137 0.046 RESID 145 (E): CA 59.178 59.178 58.991 0.187 RESID 145 (E): CB 29.071 29.071 29.644 -0.573 RESID 146 (E): N 121.420 121.420 119.399 2.021 RESID 146 (E): HA 4.277 4.277 4.090 0.187 RESID 146 (E): CA 59.118 59.118 58.922 0.196 RESID 146 (E): CB 28.342 28.342 29.263 -0.921 RESID 147 (N): N 119.197 119.197 117.691 1.506 RESID 147 (N): HA 4.568 4.568 4.579 -0.011 RESID 147 (N): CA 54.151 54.151 55.974 -1.823 RESID 147 (N): CB 37.373 37.373 38.130 -0.757 RESID 148 (A): N 123.672 123.672 121.847 1.825 RESID 148 (A): HA 4.123 4.123 4.290 -0.167 RESID 148 (A): CA 55.133 55.133 54.807 0.326 RESID 148 (A): CB 17.607 17.607 18.234 -0.627 RESID 149 (A): N 119.979 119.979 121.743 -1.764 RESID 149 (A): HA 4.261 4.261 4.095 0.166 RESID 149 (A): CA 54.645 54.645 54.678 -0.034 RESID 149 (A): CB 17.738 17.738 18.195 -0.457 RESID 150 (F): N 119.592 119.592 119.624 -0.032 RESID 150 (F): HA 4.224 4.224 4.171 0.053 RESID 150 (F): CA 61.008 61.008 61.345 -0.337 RESID 150 (F): CB 39.062 39.062 39.343 -0.281 RESID 151 (K): N 116.869 116.869 118.076 -1.207 RESID 151 (K): HA 3.906 3.906 4.007 -0.101 RESID 151 (K): CA 58.770 58.770 58.548 0.222 RESID 151 (K): CB 32.741 32.741 32.153 0.588 RESID 152 (E): N 115.868 115.868 119.485 -3.617 RESID 152 (E): HA 4.053 4.053 4.035 0.018 RESID 152 (E): CA 58.656 58.656 58.969 -0.313 RESID 152 (E): CB 29.753 29.753 29.918 -0.165 RESID 153 (I): N 110.437 110.437 117.409 -6.972 RESID 153 (I): HA 4.176 4.176 3.753 0.423 RESID 153 (I): CA 61.034 61.034 62.539 -1.505 RESID 153 (I): CB 39.272 39.272 39.207 0.065 RESID 154 (H): N 117.779 117.779 116.262 1.517 RESID 154 (H): HA 5.174 5.174 4.997 0.177 RESID 154 (H): CA 51.616 51.616 52.768 -1.152 RESID 154 (H): CB 28.547 28.547 30.090 -1.543 N HA C CA CB H RESID 4 (E): 1.432 -0.186 ----- 0.376 -0.167 ----- RESID 5 (L): -1.403 -0.107 ----- -1.466 -0.817 ----- RESID 6 (T): -2.170 -0.391 ----- -0.148 -0.223 ----- RESID 7 (T): -1.019 -0.048 ----- -0.273 -0.523 ----- RESID 8 (Q): -0.607 ----- ----- -0.008 ----- ----- RESID 9 (D): 1.295 -0.070 ----- 0.710 -0.919 ----- RESID 10 (G): -0.898 ----- ----- -0.750 ----- ----- RESID 11 (E): 0.878 -0.162 ----- -0.228 1.414 ----- RESID 12 (D): 3.677 0.146 ----- 0.393 1.153 ----- RESID 13 (F): 7.089 -0.386 ----- 2.399 0.357 ----- RESID 14 (K): -1.084 -0.321 ----- 2.387 -0.522 ----- RESID 15 (S): -2.246 0.145 ----- -0.256 -0.485 ----- RESID 16 (F): 3.035 -0.138 ----- -0.224 -1.254 ----- RESID 17 (L): 0.871 -0.298 ----- 0.011 0.532 ----- RESID 18 (D): -0.323 -0.118 ----- -0.423 -0.139 ----- RESID 19 (K): 3.489 -0.464 ----- 1.487 -1.137 ----- RESID 20 (F): -1.866 -0.169 ----- 0.736 1.054 ----- RESID 21 (T): -7.248 0.017 ----- -0.870 ----- ----- RESID 22 (S): -5.699 -0.175 ----- 1.145 0.688 ----- RESID 23 (S): -1.328 0.001 ----- -2.338 0.228 ----- RESID 24 (A): 3.635 -0.072 ----- -0.772 0.688 ----- RESID 25 (A): -2.568 -0.158 ----- 0.728 -0.177 ----- RESID 26 (F): 1.666 -0.552 ----- 2.116 -0.902 ----- RESID 27 (Q): 1.351 -0.474 ----- 0.535 -1.012 ----- RESID 28 (Y): -5.572 0.382 ----- 2.147 1.002 ----- RESID 29 (T): -0.413 0.237 ----- 0.693 0.926 ----- RESID 30 (R): -4.319 0.858 ----- -2.317 3.970 ----- RESID 31 (V): 0.846 -0.473 ----- 0.559 -3.208 ----- RESID 32 (K): 0.320 -0.492 ----- -0.660 -2.571 ----- RESID 33 (F): 0.421 -0.383 ----- 0.941 0.205 ----- RESID 34 (P): ----- 0.248 ----- -1.248 0.690 ----- RESID 35 (L): 0.478 -0.344 ----- 0.989 -2.379 ----- RESID 36 (K): -1.986 -0.375 ----- 2.948 0.032 ----- RESID 37 (T): -0.595 0.050 ----- 0.212 ----- ----- RESID 38 (P): ----- 0.148 ----- -0.413 0.054 ----- RESID 39 (I): -1.360 0.038 ----- -0.145 ----- ----- RESID 40 (T): 0.294 0.014 ----- 0.698 -0.003 ----- RESID 41 (L): 0.200 0.417 ----- -0.749 -0.219 ----- RESID 42 (L): -2.425 0.228 ----- -0.479 2.732 ----- RESID 43 (A): -5.949 0.202 ----- -1.239 0.382 ----- RESID 44 (D): -0.639 0.042 ----- -0.847 -0.460 ----- RESID 45 (D): -2.997 -0.037 ----- -0.411 -1.142 ----- RESID 46 (G): -0.530 ----- ----- 0.405 ----- ----- RESID 47 (E): 0.194 -0.010 ----- 1.333 2.526 ----- RESID 48 (T): -0.167 -0.310 ----- 0.989 -1.497 ----- RESID 49 (E): -3.956 0.537 ----- -2.248 1.092 ----- RESID 50 (K): -3.284 -0.032 ----- -0.627 -0.406 ----- RESID 51 (T): -2.922 0.413 ----- -2.437 1.633 ----- RESID 52 (F): 1.822 0.132 ----- -1.345 -0.493 ----- RESID 53 (P): ----- -0.070 ----- -0.473 0.562 ----- RESID 54 (F): 1.176 0.310 ----- -2.293 -2.881 ----- RESID 55 (T): -6.339 0.208 ----- 0.670 -1.949 ----- RESID 56 (K): -1.079 -1.617 ----- 0.182 1.407 ----- RESID 57 (E): 0.893 0.212 ----- -1.580 -2.204 ----- RESID 58 (K): -1.076 -0.168 ----- 0.674 1.241 ----- RESID 59 (W): -6.670 -0.230 ----- 0.625 1.891 ----- RESID 60 (P): ----- -0.276 ----- -3.051 -2.217 ----- RESID 61 (L): -1.157 -0.596 ----- 0.485 -1.522 ----- RESID 62 (L): -1.071 0.125 ----- -0.470 2.401 ----- RESID 63 (D): -3.278 0.247 ----- -1.579 -0.250 ----- RESID 64 (S): -3.274 -0.336 ----- -0.453 -0.943 ----- RESID 65 (E): -0.766 -0.226 ----- -0.489 -0.487 ----- RESID 66 (T): 3.219 -0.302 ----- 0.841 -0.387 ----- RESID 67 (M): -7.553 -0.306 ----- -3.361 -1.880 ----- RESID 68 (K): -2.245 -0.180 ----- -0.042 -1.402 ----- RESID 69 (E): -1.389 -0.467 ----- -0.205 -0.189 ----- RESID 70 (E): -2.523 0.031 ----- 0.466 0.338 ----- RESID 71 (R): 0.333 0.311 ----- -0.234 0.067 ----- RESID 72 (I): -3.350 0.234 ----- -0.506 2.608 ----- RESID 73 (T): -1.795 0.287 ----- -0.799 1.438 ----- RESID 74 (Q): -1.270 0.146 ----- -0.668 0.475 ----- RESID 75 (E): -2.639 -0.035 ----- 0.088 0.555 ----- RESID 76 (E): -1.885 -0.109 ----- 0.425 -0.700 ----- RESID 77 (G): 0.356 ----- ----- -0.009 ----- ----- RESID 78 (G): 1.038 ----- ----- -0.162 ----- ----- RESID 79 (I): -0.577 0.320 ----- -1.318 1.713 ----- RESID 80 (Y): 0.251 -0.278 ----- -0.368 1.847 ----- RESID 81 (V): 0.294 -0.015 ----- 0.071 -1.349 ----- RESID 82 (S): -2.957 0.274 ----- -2.263 1.304 ----- RESID 83 (K): -3.202 0.085 ----- 0.774 -1.296 ----- RESID 84 (F): 2.432 0.471 ----- 2.232 -0.747 ----- RESID 85 (T): 1.430 -0.058 ----- -1.444 -1.616 ----- RESID 86 (L): -0.122 -0.022 ----- 0.652 0.879 ----- RESID 87 (N): 5.129 0.366 ----- -1.443 0.563 ----- RESID 88 (E): -0.452 0.385 ----- -0.476 0.018 ----- RESID 89 (P): ----- -0.151 ----- 0.719 0.267 ----- RESID 90 (K): -7.874 0.037 ----- -0.767 0.094 ----- RESID 91 (H): 0.775 0.922 ----- -1.361 1.785 ----- RESID 92 (K): -4.491 0.188 ----- -0.375 3.529 ----- RESID 93 (I): -4.679 1.167 ----- -0.221 3.095 ----- RESID 94 (F): 3.086 -0.369 ----- -0.434 ----- ----- RESID 95 (E): -3.103 0.194 ----- 1.042 1.472 ----- RESID 96 (A): 0.837 0.147 ----- -0.642 1.748 ----- RESID 97 (G): 0.377 ----- ----- 0.249 ----- ----- RESID 98 (Y): -0.778 -0.161 ----- 1.710 -0.804 ----- RESID 99 (E): -2.676 -0.061 ----- -0.683 0.353 ----- RESID 100 (E): -0.246 -0.476 ----- 1.169 -2.509 ----- RESID 101 (S): -2.066 0.202 ----- -1.698 -0.470 ----- RESID 102 (E): -1.097 -0.116 ----- -0.211 -0.174 ----- RESID 103 (V): 1.846 0.129 ----- -0.264 0.058 ----- RESID 104 (D): 0.905 -0.026 ----- 0.745 -1.115 ----- RESID 105 (L): 0.802 0.437 ----- -0.756 0.979 ----- RESID 106 (R): 0.669 0.623 ----- -0.300 -0.663 ----- RESID 107 (V): 4.337 0.095 ----- 1.379 -0.835 ----- RESID 108 (E): 5.788 0.454 ----- -0.302 -1.378 ----- RESID 109 (F): 1.822 0.786 ----- -1.163 1.615 ----- RESID 110 (E): -0.671 -0.377 ----- 0.938 2.099 ----- RESID 111 (L): 6.525 -0.140 ----- 0.595 -1.395 ----- RESID 112 (Q): 0.428 0.223 ----- 1.427 -0.861 ----- RESID 113 (A): -3.854 0.113 ----- 0.117 -0.128 ----- RESID 114 (D): -1.809 -0.091 ----- -1.421 -1.641 ----- RESID 115 (G): 0.564 ----- ----- 0.086 ----- ----- RESID 116 (K): -1.032 -0.285 ----- -0.513 1.355 ----- RESID 117 (W): -5.303 ----- ----- -1.339 ----- ----- RESID 118 (Y): -7.523 0.352 ----- -0.648 1.611 ----- RESID 119 (V): -3.506 0.200 ----- -1.564 ----- ----- RESID 120 (V): 2.253 0.231 ----- -0.712 -0.327 ----- RESID 121 (D): -1.174 0.468 ----- -0.295 -0.665 ----- RESID 122 (C): -2.476 0.960 ----- -0.705 3.394 ----- RESID 123 (Y): 4.171 0.345 ----- -2.285 1.168 ----- RESID 124 (T): 1.511 0.549 ----- -3.040 -2.753 ----- RESID 125 (G): 3.086 ----- ----- 0.295 ----- ----- RESID 126 (W): -2.298 -0.018 ----- 1.393 0.389 ----- RESID 127 (Y): -3.476 0.284 ----- -3.214 2.255 ----- RESID 128 (G): -3.788 ----- ----- 0.611 ----- ----- RESID 129 (Y): -0.652 -0.217 ----- 1.458 -0.140 ----- RESID 130 (D): -2.889 -0.242 ----- -1.620 -2.244 ----- RESID 131 (L): 2.545 -0.255 ----- 0.842 -0.610 ----- RESID 132 (P): ----- 0.028 ----- 65.194 -0.761 ----- RESID 133 (I): 3.968 -0.070 ----- 1.635 -0.182 ----- RESID 134 (G): -0.703 ----- ----- -0.153 ----- ----- RESID 135 (E): -5.886 0.483 ----- -2.191 1.450 ----- RESID 136 (L): 1.928 0.116 ----- 1.340 -0.595 ----- RESID 137 (K): -0.115 0.037 ----- 0.621 -0.746 ----- RESID 138 (Q): 0.353 -0.060 ----- -0.695 0.103 ----- RESID 139 (T): 1.236 0.603 ----- 1.692 -0.047 ----- RESID 140 (I): -2.740 -0.392 ----- 1.227 0.218 ----- RESID 141 (Q): -0.800 0.146 ----- -0.737 -0.822 ----- RESID 142 (N): 3.069 0.092 ----- 0.278 -0.277 ----- RESID 143 (V): 3.984 -0.580 ----- 0.855 0.195 ----- RESID 144 (K): 2.264 -0.104 ----- 0.296 -0.258 ----- RESID 145 (E): 0.420 0.046 ----- 0.187 -0.573 ----- RESID 146 (E): 2.021 0.187 ----- 0.196 -0.921 ----- RESID 147 (N): 1.506 -0.011 ----- -1.823 -0.757 ----- RESID 148 (A): 1.825 -0.167 ----- 0.326 -0.627 ----- RESID 149 (A): -1.764 0.166 ----- -0.034 -0.457 ----- RESID 150 (F): -0.032 0.053 ----- -0.337 -0.281 ----- RESID 151 (K): -1.207 -0.101 ----- 0.222 0.588 ----- RESID 152 (E): -3.617 0.018 ----- -0.313 -0.165 ----- RESID 153 (I): -6.972 0.423 ----- -1.505 0.065 ----- RESID 154 (H): 1.517 0.177 ----- -1.152 -1.543 ----- DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 146 Average Difference: 0.659 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 150 Average Difference: -0.038 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.419 ppm Count: 152 Average Difference: -0.267 +/- 5.430 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 136 Average Difference: 0.011 +/- 1.361 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 3 (S): N 114.847 114.847 116.732 -1.885 RESID 3 (S): HA 4.463 4.463 4.372 0.091 RESID 3 (S): CA 58.340 58.340 58.481 -0.141 RESID 3 (S): CB 63.457 63.457 63.833 -0.376 RESID 4 (E): N 121.498 121.498 121.409 0.089 RESID 4 (E): HA 4.332 4.332 4.579 -0.247 RESID 4 (E): CA 56.443 56.443 56.879 -0.436 RESID 4 (E): CB 29.966 29.966 29.062 0.904 RESID 5 (L): N 121.589 121.589 122.789 -1.200 RESID 5 (L): HA 4.437 4.437 4.576 -0.139 RESID 5 (L): CA 55.019 55.019 55.871 -0.852 RESID 5 (L): CB 42.243 42.243 42.652 -0.409 RESID 6 (T): N 113.708 113.708 114.467 -0.759 RESID 6 (T): HA 4.470 4.470 4.699 -0.229 RESID 6 (T): CA 61.409 61.409 61.498 -0.089 RESID 6 (T): CB 69.544 69.544 70.338 -0.794 RESID 7 (T): N 114.945 114.945 115.431 -0.486 RESID 7 (T): HA 4.415 4.415 4.806 -0.391 RESID 7 (T): CA 61.435 61.435 61.214 0.221 RESID 7 (T): CB 69.506 69.506 70.670 -1.164 RESID 8 (Q): N 121.368 121.368 120.580 0.788 RESID 8 (Q): CA 55.684 55.684 55.592 0.092 RESID 9 (D): N 120.595 120.595 123.361 -2.766 RESID 9 (D): HA 4.647 4.647 4.633 0.014 RESID 9 (D): CA 54.115 54.115 54.045 0.070 RESID 9 (D): CB 41.328 41.328 40.993 0.335 RESID 10 (G): N 106.984 106.984 103.875 3.109 RESID 10 (G): CA 44.495 44.495 44.403 0.092 RESID 11 (E): N 120.879 120.879 120.290 0.589 RESID 11 (E): HA 4.189 4.189 4.368 -0.179 RESID 11 (E): CA 56.510 56.510 56.528 -0.018 RESID 11 (E): CB 33.069 33.069 31.464 1.605 RESID 12 (D): N 126.686 126.686 120.949 5.737 RESID 12 (D): HA 4.750 4.750 4.621 0.129 RESID 12 (D): CA 54.347 54.347 52.785 1.562 RESID 12 (D): CB 42.771 42.771 42.593 0.178 RESID 13 (F): N 128.055 128.055 120.043 8.012 RESID 13 (F): HA 3.412 3.412 3.153 0.259 RESID 13 (F): CA 62.551 62.551 58.019 4.532 RESID 13 (F): CB 38.833 38.833 37.843 0.990 RESID 14 (K): N 117.498 117.498 119.174 -1.676 RESID 14 (K): HA 3.581 3.581 4.065 -0.484 RESID 14 (K): CA 59.461 59.461 57.078 2.383 RESID 14 (K): CB 31.344 31.344 32.098 -0.754 RESID 15 (S): N 113.775 113.775 115.799 -2.024 RESID 15 (S): HA 4.167 4.167 4.108 0.059 RESID 15 (S): CA 61.099 61.099 61.340 -0.241 RESID 15 (S): CB 62.428 62.428 62.921 -0.493 RESID 16 (F): N 122.292 122.292 118.257 4.035 RESID 16 (F): HA 4.290 4.290 4.379 -0.089 RESID 16 (F): CA 59.773 59.773 59.208 0.565 RESID 16 (F): CB 37.175 37.175 38.479 -1.304 RESID 17 (L): N 122.472 122.472 119.918 2.554 RESID 17 (L): HA 2.850 2.850 3.051 -0.201 RESID 17 (L): CA 56.619 56.619 56.413 0.206 RESID 17 (L): CB 40.462 40.462 40.230 0.232 RESID 18 (D): N 117.331 117.331 120.167 -2.836 RESID 18 (D): HA 4.115 4.115 4.195 -0.080 RESID 18 (D): CA 56.395 56.395 57.892 -1.497 RESID 18 (D): CB 40.353 40.353 40.865 -0.512 RESID 19 (K): N 120.032 120.032 117.922 2.110 RESID 19 (K): HA 3.677 3.677 4.075 -0.398 RESID 19 (K): CA 59.067 59.067 58.302 0.765 RESID 19 (K): CB 31.936 31.936 32.007 -0.071 RESID 20 (F): N 119.607 119.607 119.952 -0.345 RESID 20 (F): HA 4.109 4.109 4.378 -0.269 RESID 20 (F): CA 62.090 62.090 61.242 0.848 RESID 20 (F): CB 40.469 40.469 39.503 0.966 RESID 21 (T): N 101.473 101.473 111.292 -9.819 RESID 21 (T): HA 4.259 4.259 4.115 0.144 RESID 21 (T): CA 61.774 61.774 64.166 -2.392 RESID 22 (S): N 111.453 111.453 116.027 -4.574 RESID 22 (S): HA 4.165 4.165 4.865 -0.700 RESID 22 (S): CA 58.215 58.215 57.260 0.955 RESID 22 (S): CB 64.570 64.570 63.735 0.835 RESID 23 (S): N 114.184 114.184 117.392 -3.208 RESID 23 (S): HA 4.764 4.764 4.910 -0.146 RESID 23 (S): CA 55.669 55.669 58.367 -2.698 RESID 23 (S): CB 64.011 64.011 64.227 -0.216 RESID 24 (A): N 133.370 133.370 126.608 6.762 RESID 24 (A): HA 3.956 3.956 4.461 -0.505 RESID 24 (A): CA 55.106 55.106 53.824 1.282 RESID 24 (A): CB 19.835 19.835 18.689 1.146 RESID 25 (A): N 117.430 117.430 119.234 -1.804 RESID 25 (A): HA 4.317 4.317 4.738 -0.421 RESID 25 (A): CA 55.201 55.201 53.029 2.172 RESID 25 (A): CB 18.349 18.349 19.482 -1.133 RESID 26 (F): N 116.042 116.042 118.130 -2.088 RESID 26 (F): HA 4.310 4.310 4.918 -0.608 RESID 26 (F): CA 60.759 60.759 58.282 2.477 RESID 26 (F): CB 39.310 39.310 41.779 -2.469 RESID 27 (Q): N 121.820 121.820 121.494 0.326 RESID 27 (Q): HA 3.391 3.391 3.998 -0.607 RESID 27 (Q): CA 60.094 60.094 60.485 -0.391 RESID 27 (Q): CB 27.457 27.457 28.508 -1.051 RESID 28 (Y): N 111.517 111.517 115.209 -3.692 RESID 28 (Y): HA 4.130 4.130 3.832 0.298 RESID 28 (Y): CA 62.357 62.357 60.176 2.181 RESID 28 (Y): CB 38.568 38.568 37.778 0.790 RESID 29 (T): N 106.324 106.324 107.959 -1.635 RESID 29 (T): HA 4.489 4.489 4.231 0.258 RESID 29 (T): CA 63.765 63.765 62.166 1.599 RESID 29 (T): CB 69.568 69.568 68.783 0.785 RESID 30 (R): N 117.696 117.696 120.256 -2.560 RESID 30 (R): HA 4.701 4.701 3.943 0.758 RESID 30 (R): CA 52.760 52.760 55.370 -2.610 RESID 30 (R): CB 35.047 35.047 30.834 4.213 RESID 31 (V): N 119.395 119.395 119.243 0.152 RESID 31 (V): HA 4.230 4.230 4.698 -0.468 RESID 31 (V): CA 61.191 61.191 60.283 0.908 RESID 31 (V): CB 32.173 32.173 34.486 -2.313 RESID 32 (K): N 126.124 126.124 124.590 1.534 RESID 32 (K): HA 4.184 4.184 4.546 -0.362 RESID 32 (K): CA 53.958 53.958 54.063 -0.105 RESID 32 (K): CB 31.112 31.112 34.683 -3.571 RESID 33 (F): N 119.303 119.303 118.714 0.589 RESID 33 (F): HA 4.514 4.514 4.934 -0.420 RESID 33 (F): CA 56.272 56.272 55.567 0.705 RESID 33 (F): CB 40.378 40.378 39.740 0.638 RESID 34 (P): HA 4.968 4.968 4.783 0.185 RESID 34 (P): CA 61.633 61.633 62.913 -1.280 RESID 34 (P): CB 33.732 33.732 33.275 0.457 RESID 35 (L): N 120.016 120.016 118.411 1.605 RESID 35 (L): HA 4.222 4.222 4.773 -0.551 RESID 35 (L): CA 54.840 54.840 53.409 1.431 RESID 35 (L): CB 41.244 41.244 44.949 -3.705 RESID 36 (K): N 117.066 117.066 120.303 -3.237 RESID 36 (K): HA 3.975 3.975 4.311 -0.336 RESID 36 (K): CA 60.247 60.247 57.906 2.341 RESID 36 (K): CB 32.832 32.832 32.904 -0.071 RESID 37 (T): N 117.574 117.574 115.469 2.105 RESID 37 (T): HA 4.797 4.797 4.880 -0.083 RESID 37 (T): CA 60.396 60.396 59.197 1.199 RESID 38 (P): HA 5.019 5.019 4.651 0.368 RESID 38 (P): CA 61.923 61.923 62.588 -0.665 RESID 38 (P): CB 32.631 32.631 32.774 -0.143 RESID 39 (I): N 119.949 119.949 120.041 -0.092 RESID 39 (I): HA 4.239 4.239 4.225 0.014 RESID 39 (I): CA 62.133 62.133 63.130 -0.997 RESID 40 (T): N 123.962 123.962 124.294 -0.332 RESID 40 (T): HA 5.057 5.057 4.932 0.125 RESID 40 (T): CA 62.262 62.262 61.584 0.678 RESID 40 (T): CB 69.891 69.891 69.519 0.372 RESID 41 (L): N 125.633 125.633 126.145 -0.512 RESID 41 (L): HA 5.102 5.102 4.708 0.394 RESID 41 (L): CA 52.638 52.638 53.013 -0.375 RESID 41 (L): CB 45.180 45.180 44.396 0.784 RESID 42 (L): N 120.788 120.788 121.102 -0.314 RESID 42 (L): HA 4.748 4.748 4.661 0.087 RESID 42 (L): CA 53.724 53.724 54.504 -0.780 RESID 42 (L): CB 44.384 44.384 41.499 2.885 RESID 43 (A): N 123.073 123.073 126.361 -3.288 RESID 43 (A): HA 4.430 4.430 4.254 0.176 RESID 43 (A): CA 51.288 51.288 52.330 -1.042 RESID 43 (A): CB 20.014 20.014 19.477 0.537 RESID 44 (D): N 118.196 118.196 118.171 0.025 RESID 44 (D): HA 4.426 4.426 4.341 0.085 RESID 44 (D): CA 56.028 56.028 57.451 -1.423 RESID 44 (D): CB 40.210 40.210 40.858 -0.648 RESID 45 (D): N 115.018 115.018 117.776 -2.758 RESID 45 (D): HA 4.469 4.469 4.562 -0.093 RESID 45 (D): CA 53.794 53.794 54.261 -0.467 RESID 45 (D): CB 39.864 39.864 40.623 -0.759 RESID 46 (G): N 107.499 107.499 108.553 -1.054 RESID 46 (G): CA 45.914 45.914 45.995 -0.081 RESID 47 (E): N 117.331 117.331 117.334 -0.003 RESID 47 (E): HA 4.531 4.531 4.448 0.083 RESID 47 (E): CA 56.938 56.938 56.276 0.662 RESID 47 (E): CB 33.133 33.133 30.053 3.080 RESID 48 (T): N 118.462 118.462 119.425 -0.963 RESID 48 (T): HA 4.243 4.243 4.294 -0.051 RESID 48 (T): CA 62.834 62.834 63.296 -0.462 RESID 48 (T): CB 68.649 68.649 68.789 -0.140 RESID 49 (E): N 123.834 123.834 128.269 -4.435 RESID 49 (E): HA 4.945 4.945 4.688 0.257 RESID 49 (E): CA 55.358 55.358 57.434 -2.075 RESID 49 (E): CB 31.395 31.395 29.972 1.423 RESID 50 (K): N 122.868 122.868 127.526 -4.658 RESID 50 (K): HA 4.641 4.641 4.792 -0.151 RESID 50 (K): CA 54.111 54.111 55.004 -0.893 RESID 50 (K): CB 35.312 35.312 35.845 -0.533 RESID 51 (T): N 111.386 111.386 113.474 -2.088 RESID 51 (T): HA 5.619 5.619 5.546 0.073 RESID 51 (T): CA 58.980 58.980 60.005 -1.025 RESID 51 (T): CB 71.277 71.277 70.698 0.579 RESID 52 (F): N 120.631 120.631 118.618 2.013 RESID 52 (F): HA 4.963 4.963 4.852 0.111 RESID 52 (F): CA 54.129 54.129 55.938 -1.809 RESID 52 (F): CB 41.049 41.049 41.625 -0.576 RESID 53 (P): HA 4.448 4.448 4.567 -0.119 RESID 53 (P): CA 62.489 62.489 62.949 -0.460 RESID 53 (P): CB 32.240 32.240 32.462 -0.222 RESID 54 (F): N 128.034 128.034 121.699 6.335 RESID 54 (F): HA 4.828 4.828 4.665 0.163 RESID 54 (F): CA 55.509 55.509 56.917 -1.408 RESID 54 (F): CB 37.028 37.028 40.932 -3.904 RESID 55 (T): N 111.757 111.757 115.084 -3.327 RESID 55 (T): HA 4.413 4.413 4.037 0.376 RESID 55 (T): CA 60.578 60.578 59.355 1.223 RESID 55 (T): CB 69.447 69.447 71.511 -2.064 RESID 56 (K): N 118.734 118.734 118.946 -0.212 RESID 56 (K): HA 2.482 2.482 4.318 -1.836 RESID 56 (K): CA 59.381 59.381 59.116 0.265 RESID 56 (K): CB 33.250 33.250 32.148 1.102 RESID 57 (E): N 119.675 119.675 120.284 -0.609 RESID 57 (E): HA 4.269 4.269 4.099 0.170 RESID 57 (E): CA 57.152 57.152 59.260 -2.108 RESID 57 (E): CB 26.950 26.950 29.576 -2.626 RESID 58 (K): N 114.700 114.700 119.539 -4.839 RESID 58 (K): HA 4.312 4.312 4.269 0.043 RESID 58 (K): CA 55.595 55.595 55.777 -0.182 RESID 58 (K): CB 32.011 32.011 31.030 0.981 RESID 59 (W): N 118.204 118.204 124.711 -6.507 RESID 59 (W): HA 5.099 5.099 5.193 -0.094 RESID 59 (W): CA 55.577 55.577 54.645 0.931 RESID 59 (W): CB 32.037 32.037 30.939 1.098 RESID 60 (P): HA 4.263 4.263 4.236 0.027 RESID 60 (P): CA 59.721 59.721 62.715 -2.994 RESID 60 (P): CB 29.849 29.849 32.203 -2.354 RESID 61 (L): N 123.758 123.758 125.171 -1.413 RESID 61 (L): HA 3.639 3.639 4.325 -0.686 RESID 61 (L): CA 54.875 54.875 54.453 0.422 RESID 61 (L): CB 40.815 40.815 42.106 -1.291 RESID 62 (L): N 124.052 124.052 125.870 -1.818 RESID 62 (L): HA 4.355 4.355 4.229 0.126 RESID 62 (L): CA 53.992 53.992 54.029 -0.037 RESID 62 (L): CB 44.686 44.686 42.220 2.466 RESID 63 (D): N 117.271 117.271 122.751 -5.480 RESID 63 (D): HA 5.033 5.033 4.558 0.475 RESID 63 (D): CA 51.101 51.101 52.750 -1.649 RESID 63 (D): CB 43.345 43.345 41.166 2.179 RESID 64 (S): N 112.856 112.856 115.058 -2.202 RESID 64 (S): HA 3.865 3.865 4.214 -0.349 RESID 64 (S): CA 60.910 60.910 61.233 -0.323 RESID 64 (S): CB 62.378 62.378 63.260 -0.882 RESID 65 (E): N 120.070 120.070 120.223 -0.153 RESID 65 (E): HA 4.018 4.018 4.140 -0.122 RESID 65 (E): CA 58.343 58.343 58.895 -0.552 RESID 65 (E): CB 28.887 28.887 28.875 0.011 RESID 66 (T): N 115.852 115.852 112.315 3.537 RESID 66 (T): HA 3.991 3.991 4.461 -0.470 RESID 66 (T): CA 65.804 65.804 62.724 3.080 RESID 66 (T): CB 68.451 68.451 69.538 -1.087 RESID 67 (M): N 113.585 113.585 118.486 -4.901 RESID 67 (M): HA 4.267 4.267 4.726 -0.459 RESID 67 (M): CA 52.135 52.135 54.119 -1.984 RESID 67 (M): CB 28.963 28.963 33.708 -4.745 RESID 68 (K): N 118.462 118.462 121.268 -2.806 RESID 68 (K): HA 4.370 4.370 4.394 -0.024 RESID 68 (K): CA 55.482 55.482 55.927 -0.445 RESID 68 (K): CB 34.179 34.179 33.080 1.099 RESID 69 (E): N 121.700 121.700 123.055 -1.355 RESID 69 (E): HA 4.524 4.524 4.677 -0.153 RESID 69 (E): CA 55.942 55.942 56.398 -0.456 RESID 69 (E): CB 30.424 30.424 31.069 -0.645 RESID 70 (E): N 123.445 123.445 125.796 -2.351 RESID 70 (E): HA 4.697 4.697 4.603 0.094 RESID 70 (E): CA 55.473 55.473 54.909 0.564 RESID 70 (E): CB 33.162 33.162 32.421 0.741 RESID 71 (R): N 122.150 122.150 122.140 0.010 RESID 71 (R): HA 5.151 5.151 4.952 0.199 RESID 71 (R): CA 55.448 55.448 55.285 0.163 RESID 71 (R): CB 31.703 31.703 31.135 0.568 RESID 72 (I): N 125.686 125.686 127.223 -1.537 RESID 72 (I): HA 4.596 4.596 4.395 0.201 RESID 72 (I): CA 59.512 59.512 60.339 -0.827 RESID 72 (I): CB 41.095 41.095 38.754 2.341 RESID 73 (T): N 121.600 121.600 122.851 -1.251 RESID 73 (T): HA 4.603 4.603 4.331 0.272 RESID 73 (T): CA 61.937 61.937 62.356 -0.419 RESID 73 (T): CB 68.669 68.669 68.932 -0.263 RESID 74 (Q): N 124.607 124.607 127.182 -2.575 RESID 74 (Q): HA 4.581 4.581 4.624 -0.043 RESID 74 (Q): CA 54.689 54.689 54.180 0.509 RESID 74 (Q): CB 29.490 29.490 31.563 -2.073 RESID 75 (E): N 122.962 122.962 119.123 3.839 RESID 75 (E): HA 4.059 4.059 4.426 -0.367 RESID 75 (E): CA 58.845 58.845 56.536 2.309 RESID 75 (E): CB 29.573 29.573 30.506 -0.933 RESID 76 (E): N 115.466 115.466 118.955 -3.489 RESID 76 (E): HA 4.308 4.308 4.578 -0.270 RESID 76 (E): CA 56.777 56.777 56.362 0.415 RESID 76 (E): CB 29.072 29.072 29.788 -0.716 RESID 77 (G): N 106.771 106.771 107.878 -1.107 RESID 77 (G): CA 45.014 45.014 45.550 -0.536 RESID 78 (G): N 108.535 108.535 107.599 0.936 RESID 78 (G): CA 44.707 44.707 44.659 0.048 RESID 79 (I): N 121.066 121.066 121.602 -0.536 RESID 79 (I): HA 4.807 4.807 4.422 0.385 RESID 79 (I): CA 60.343 60.343 61.897 -1.554 RESID 79 (I): CB 39.220 39.220 37.800 1.420 RESID 80 (Y): N 130.709 130.709 130.193 0.516 RESID 80 (Y): HA 4.264 4.264 4.336 -0.072 RESID 80 (Y): CA 58.161 58.161 58.081 0.080 RESID 80 (Y): CB 40.621 40.621 39.924 0.697 RESID 81 (V): N 126.965 126.965 126.044 0.921 RESID 81 (V): HA 4.854 4.854 4.230 0.624 RESID 81 (V): CA 60.457 60.457 61.288 -0.831 RESID 81 (V): CB 35.004 35.004 35.593 -0.589 RESID 82 (S): N 120.914 120.914 121.440 -0.526 RESID 82 (S): HA 5.185 5.185 5.015 0.170 RESID 82 (S): CA 55.260 55.260 56.715 -1.455 RESID 82 (S): CB 64.785 64.785 63.463 1.322 RESID 83 (K): N 119.415 119.415 124.689 -5.274 RESID 83 (K): HA 4.778 4.778 4.446 0.332 RESID 83 (K): CA 54.759 54.759 54.885 -0.126 RESID 83 (K): CB 35.514 35.514 35.371 0.143 RESID 84 (F): N 119.220 119.220 119.758 -0.538 RESID 84 (F): HA 5.441 5.441 5.106 0.335 RESID 84 (F): CA 58.414 58.414 58.484 -0.070 RESID 84 (F): CB 37.523 37.523 39.346 -1.823 RESID 85 (T): N 119.257 119.257 116.056 3.201 RESID 85 (T): HA 4.057 4.057 4.346 -0.289 RESID 85 (T): CA 62.660 62.660 62.616 0.044 RESID 85 (T): CB 67.698 67.698 69.672 -1.974 RESID 86 (L): N 121.612 121.612 123.153 -1.541 RESID 86 (L): HA 4.598 4.598 4.540 0.058 RESID 86 (L): CA 55.245 55.245 55.643 -0.398 RESID 86 (L): CB 44.657 44.657 44.883 -0.226 RESID 87 (N): N 127.684 127.684 123.657 4.027 RESID 87 (N): HA 5.011 5.011 4.731 0.280 RESID 87 (N): CA 51.299 51.299 52.762 -1.463 RESID 87 (N): CB 38.595 38.595 38.271 0.324 RESID 88 (E): N 120.509 120.509 123.159 -2.650 RESID 88 (E): HA 4.857 4.857 4.869 -0.012 RESID 88 (E): CA 54.382 54.382 53.935 0.447 RESID 88 (E): CB 29.808 29.808 31.187 -1.379 RESID 89 (P): HA 4.381 4.381 4.754 -0.373 RESID 89 (P): CA 65.898 65.898 65.272 0.626 RESID 89 (P): CB 32.351 32.351 32.532 -0.181 RESID 90 (K): N 107.288 107.288 114.856 -7.568 RESID 90 (K): HA 4.684 4.684 4.469 0.215 RESID 90 (K): CA 54.979 54.979 55.484 -0.505 RESID 90 (K): CB 32.994 32.994 32.868 0.126 RESID 91 (H): N 119.523 119.523 118.064 1.459 RESID 91 (H): HA 5.777 5.777 5.636 0.141 RESID 91 (H): CA 53.705 53.705 54.544 -0.839 RESID 91 (H): CB 32.194 32.194 32.848 -0.654 RESID 92 (K): N 122.527 122.527 127.123 -4.596 RESID 92 (K): HA 5.129 5.129 5.118 0.011 RESID 92 (K): CA 54.291 54.291 54.827 -0.536 RESID 92 (K): CB 37.479 37.479 36.980 0.499 RESID 93 (I): N 121.564 121.564 124.937 -3.373 RESID 93 (I): HA 5.310 5.310 4.484 0.826 RESID 93 (I): CA 61.137 61.137 60.527 0.610 RESID 93 (I): CB 41.088 41.088 40.889 0.199 RESID 94 (F): N 128.955 128.955 129.887 -0.932 RESID 94 (F): HA 4.900 4.900 4.955 -0.055 RESID 94 (F): CA 55.843 55.843 55.703 0.140 RESID 95 (E): N 124.809 124.809 125.884 -1.075 RESID 95 (E): HA 5.418 5.418 5.329 0.089 RESID 95 (E): CA 54.481 54.481 53.428 1.053 RESID 95 (E): CB 35.160 35.160 33.858 1.302 RESID 96 (A): N 123.759 123.759 121.528 2.231 RESID 96 (A): HA 5.379 5.379 5.138 0.241 RESID 96 (A): CA 49.541 49.541 50.009 -0.468 RESID 96 (A): CB 23.830 23.830 22.370 1.460 RESID 97 (G): N 106.592 106.592 108.122 -1.530 RESID 97 (G): CA 45.435 45.435 45.763 -0.327 RESID 98 (Y): N 119.250 119.250 118.541 0.709 RESID 98 (Y): HA 4.818 4.818 5.148 -0.330 RESID 98 (Y): CA 59.387 59.387 57.441 1.946 RESID 98 (Y): CB 38.122 38.122 41.439 -3.317 RESID 99 (E): N 123.080 123.080 123.128 -0.048 RESID 99 (E): HA 4.009 4.009 4.155 -0.146 RESID 99 (E): CA 58.409 58.409 58.749 -0.340 RESID 99 (E): CB 30.254 30.254 30.137 0.117 RESID 100 (E): N 116.459 116.459 117.255 -0.796 RESID 100 (E): HA 4.036 4.036 4.571 -0.535 RESID 100 (E): CA 57.404 57.404 56.079 1.325 RESID 100 (E): CB 27.576 27.576 30.001 -2.425 RESID 101 (S): N 113.069 113.069 114.974 -1.905 RESID 101 (S): HA 4.839 4.839 4.620 0.219 RESID 101 (S): CA 56.024 56.024 57.569 -1.545 RESID 101 (S): CB 64.806 64.806 65.100 -0.294 RESID 102 (E): N 120.439 120.439 120.855 -0.416 RESID 102 (E): HA 4.389 4.389 4.463 -0.074 RESID 102 (E): CA 55.804 55.804 56.458 -0.654 RESID 102 (E): CB 29.985 29.985 30.608 -0.623 RESID 103 (V): N 118.899 118.899 115.790 3.109 RESID 103 (V): HA 4.086 4.086 4.134 -0.048 RESID 103 (V): CA 62.699 62.699 61.396 1.303 RESID 103 (V): CB 32.261 32.261 32.996 -0.735 RESID 104 (D): N 120.965 120.965 118.319 2.646 RESID 104 (D): HA 5.003 5.003 5.036 -0.033 RESID 104 (D): CA 54.914 54.914 54.567 0.347 RESID 104 (D): CB 42.791 42.791 44.867 -2.075 RESID 105 (L): N 120.365 120.365 121.029 -0.664 RESID 105 (L): HA 5.295 5.295 5.444 -0.149 RESID 105 (L): CA 54.431 54.431 54.578 -0.146 RESID 105 (L): CB 46.001 46.001 44.394 1.607 RESID 106 (R): N 126.289 126.289 126.387 -0.098 RESID 106 (R): HA 5.825 5.825 5.241 0.584 RESID 106 (R): CA 54.672 54.672 54.263 0.409 RESID 106 (R): CB 33.920 33.920 33.926 -0.006 RESID 107 (V): N 126.145 126.145 122.830 3.315 RESID 107 (V): HA 4.679 4.679 4.562 0.117 RESID 107 (V): CA 61.671 61.671 60.800 0.872 RESID 107 (V): CB 35.350 35.350 35.526 -0.176 RESID 108 (E): N 127.093 127.093 123.470 3.623 RESID 108 (E): HA 5.267 5.267 5.128 0.139 RESID 108 (E): CA 54.761 54.761 54.001 0.760 RESID 108 (E): CB 32.567 32.567 34.106 -1.539 RESID 109 (F): N 124.592 124.592 119.858 4.734 RESID 109 (F): HA 6.028 6.028 5.452 0.576 RESID 109 (F): CA 55.945 55.945 57.050 -1.105 RESID 109 (F): CB 43.099 43.099 42.822 0.277 RESID 110 (E): N 122.143 122.143 121.520 0.623 RESID 110 (E): HA 5.193 5.193 5.461 -0.268 RESID 110 (E): CA 55.443 55.443 54.278 1.165 RESID 110 (E): CB 35.816 35.816 34.486 1.330 RESID 111 (L): N 129.616 129.616 125.905 3.711 RESID 111 (L): HA 3.808 3.808 3.702 0.106 RESID 111 (L): CA 53.470 53.470 54.650 -1.179 RESID 111 (L): CB 40.400 40.400 41.541 -1.141 RESID 112 (Q): N 124.742 124.742 125.455 -0.713 RESID 112 (Q): HA 4.439 4.439 4.138 0.301 RESID 112 (Q): CA 55.802 55.802 54.956 0.846 RESID 112 (Q): CB 28.753 28.753 29.688 -0.935 RESID 113 (A): N 121.195 121.195 124.801 -3.606 RESID 113 (A): HA 4.048 4.048 3.929 0.119 RESID 113 (A): CA 54.518 54.518 54.754 -0.236 RESID 113 (A): CB 18.199 18.199 18.699 -0.500 RESID 114 (D): N 114.525 114.525 117.671 -3.146 RESID 114 (D): HA 4.399 4.399 4.384 0.015 RESID 114 (D): CA 52.908 52.908 55.020 -2.112 RESID 114 (D): CB 39.058 39.058 40.525 -1.467 RESID 115 (G): N 107.526 107.526 105.225 2.301 RESID 115 (G): CA 45.784 45.784 44.826 0.958 RESID 116 (K): N 118.818 118.818 119.962 -1.144 RESID 116 (K): HA 4.450 4.450 4.693 -0.243 RESID 116 (K): CA 54.171 54.171 54.575 -0.404 RESID 116 (K): CB 35.039 35.039 35.895 -0.856 RESID 117 (W): N 118.939 118.939 122.883 -3.944 RESID 117 (W): CA 56.956 56.956 57.895 -0.939 RESID 118 (Y): N 112.644 112.644 117.959 -5.315 RESID 118 (Y): HA 5.277 5.277 4.724 0.553 RESID 118 (Y): CA 56.219 56.219 57.072 -0.853 RESID 118 (Y): CB 43.282 43.282 42.055 1.227 RESID 119 (V): N 119.842 119.842 122.348 -2.506 RESID 119 (V): HA 4.515 4.515 4.466 0.049 RESID 119 (V): CA 62.442 62.442 63.849 -1.407 RESID 120 (V): N 114.552 114.552 117.163 -2.611 RESID 120 (V): HA 4.738 4.738 4.486 0.252 RESID 120 (V): CA 59.595 59.595 60.736 -1.141 RESID 120 (V): CB 32.852 32.852 33.682 -0.830 RESID 121 (D): N 118.234 118.234 119.467 -1.233 RESID 121 (D): HA 5.263 5.263 4.782 0.481 RESID 121 (D): CA 53.663 53.663 53.893 -0.230 RESID 121 (D): CB 43.887 43.887 44.556 -0.669 RESID 122 (C): N 121.036 121.036 123.591 -2.555 RESID 122 (C): HA 5.571 5.571 4.865 0.706 RESID 122 (C): CA 57.052 57.052 58.370 -1.318 RESID 122 (C): CB 30.834 30.834 27.441 3.393 RESID 123 (Y): N 127.672 127.672 126.574 1.098 RESID 123 (Y): HA 5.010 5.010 4.784 0.226 RESID 123 (Y): CA 57.169 57.169 58.327 -1.158 RESID 123 (Y): CB 41.408 41.408 40.149 1.259 RESID 124 (T): N 120.833 120.833 121.809 -0.976 RESID 124 (T): HA 4.987 4.987 5.241 -0.254 RESID 124 (T): CA 57.153 57.153 58.508 -1.355 RESID 124 (T): CB 68.607 68.607 71.478 -2.871 RESID 125 (G): N 114.347 114.347 112.197 2.150 RESID 125 (G): CA 46.328 46.328 46.957 -0.629 RESID 126 (W): N 119.918 119.918 121.971 -2.053 RESID 126 (W): HA 4.070 4.070 3.966 0.104 RESID 126 (W): CA 60.564 60.564 58.970 1.594 RESID 126 (W): CB 29.639 29.639 29.079 0.560 RESID 127 (Y): N 113.911 113.911 112.731 1.180 RESID 127 (Y): HA 4.994 4.994 4.702 0.292 RESID 127 (Y): CA 53.384 53.384 56.743 -3.359 RESID 127 (Y): CB 38.584 38.584 39.084 -0.500 RESID 128 (G): N 105.181 105.181 107.446 -2.265 RESID 128 (G): CA 45.189 45.189 43.186 2.003 RESID 129 (Y): N 116.588 116.588 119.637 -3.049 RESID 129 (Y): HA 4.664 4.664 4.544 0.120 RESID 129 (Y): CA 59.565 59.565 58.959 0.606 RESID 129 (Y): CB 38.853 38.853 36.720 2.133 RESID 130 (D): N 115.195 115.195 122.621 -7.426 RESID 130 (D): HA 4.385 4.385 4.675 -0.290 RESID 130 (D): CA 53.130 53.130 54.679 -1.549 RESID 130 (D): CB 38.685 38.685 42.426 -3.741 RESID 131 (L): N 124.887 124.887 123.883 1.004 RESID 131 (L): HA 4.481 4.481 4.819 -0.338 RESID 131 (L): CA 53.605 53.605 52.767 0.838 RESID 131 (L): CB 42.441 42.441 42.311 0.130 RESID 132 (P): HA 4.683 4.683 4.747 -0.064 RESID 132 (P): CA 127.065 127.065 61.901 65.164 RESID 132 (P): CB 32.327 32.327 32.976 -0.649 RESID 133 (I): N 123.765 123.765 119.223 4.542 RESID 133 (I): HA 3.729 3.729 3.871 -0.142 RESID 133 (I): CA 64.860 64.860 63.012 1.848 RESID 133 (I): CB 38.063 38.063 38.156 -0.093 RESID 134 (G): N 107.030 107.030 108.104 -1.074 RESID 134 (G): CA 45.976 45.976 45.775 0.201 RESID 135 (E): N 116.566 116.566 123.787 -7.221 RESID 135 (E): HA 4.664 4.664 4.084 0.580 RESID 135 (E): CA 55.414 55.414 57.932 -2.518 RESID 135 (E): CB 30.195 30.195 28.732 1.463 RESID 136 (L): N 124.239 124.239 123.130 1.109 RESID 136 (L): HA 4.044 4.044 3.760 0.284 RESID 136 (L): CA 59.116 59.116 58.378 0.738 RESID 136 (L): CB 41.007 41.007 41.652 -0.645 RESID 137 (K): N 117.225 117.225 117.211 0.014 RESID 137 (K): HA 3.863 3.863 3.814 0.049 RESID 137 (K): CA 60.455 60.455 59.692 0.763 RESID 137 (K): CB 31.203 31.203 31.749 -0.546 RESID 138 (Q): N 118.718 118.718 118.547 0.171 RESID 138 (Q): HA 4.052 4.052 4.130 -0.078 RESID 138 (Q): CA 57.875 57.875 58.695 -0.820 RESID 138 (Q): CB 28.235 28.235 27.961 0.274 RESID 139 (T): N 117.970 117.970 117.819 0.151 RESID 139 (T): HA 4.532 4.532 4.027 0.505 RESID 139 (T): CA 68.145 68.145 67.484 0.661 RESID 139 (T): CB 68.103 68.103 68.376 -0.273 RESID 140 (I): N 120.391 120.391 120.268 0.123 RESID 140 (I): HA 3.727 3.727 3.650 0.077 RESID 140 (I): CA 65.256 65.256 64.955 0.301 RESID 140 (I): CB 38.113 38.113 37.321 0.792 RESID 141 (Q): N 118.917 118.917 118.327 0.590 RESID 141 (Q): HA 4.015 4.015 3.965 0.050 RESID 141 (Q): CA 58.371 58.371 58.847 -0.476 RESID 141 (Q): CB 27.347 27.347 28.271 -0.924 RESID 142 (N): N 119.936 119.936 118.738 1.198 RESID 142 (N): HA 4.515 4.515 4.463 0.052 RESID 142 (N): CA 55.799 55.799 56.558 -0.759 RESID 142 (N): CB 37.630 37.630 38.745 -1.115 RESID 143 (V): N 123.195 123.195 119.515 3.680 RESID 143 (V): HA 2.716 2.716 3.414 -0.698 RESID 143 (V): CA 66.497 66.497 66.285 0.212 RESID 143 (V): CB 30.989 30.989 30.630 0.359 RESID 144 (K): N 120.348 120.348 119.055 1.293 RESID 144 (K): HA 3.881 3.881 4.290 -0.409 RESID 144 (K): CA 60.123 60.123 59.861 0.262 RESID 144 (K): CB 31.882 31.882 32.203 -0.320 RESID 145 (E): N 119.220 119.220 118.580 0.640 RESID 145 (E): HA 4.183 4.183 4.080 0.103 RESID 145 (E): CA 59.178 59.178 59.326 -0.148 RESID 145 (E): CB 29.071 29.071 29.602 -0.531 RESID 146 (E): N 121.420 121.420 119.800 1.620 RESID 146 (E): HA 4.277 4.277 4.054 0.223 RESID 146 (E): CA 59.118 59.118 59.458 -0.340 RESID 146 (E): CB 28.342 28.342 29.162 -0.820 RESID 147 (N): N 119.197 119.197 119.219 -0.022 RESID 147 (N): HA 4.568 4.568 4.591 -0.023 RESID 147 (N): CA 54.151 54.151 55.739 -1.588 RESID 147 (N): CB 37.373 37.373 37.894 -0.521 RESID 148 (A): N 123.672 123.672 120.917 2.755 RESID 148 (A): HA 4.123 4.123 4.419 -0.296 RESID 148 (A): CA 55.133 55.133 53.086 2.047 RESID 148 (A): CB 17.607 17.607 18.816 -1.209 RESID 149 (A): N 119.979 119.979 121.472 -1.493 RESID 149 (A): HA 4.261 4.261 4.215 0.046 RESID 149 (A): CA 54.645 54.645 54.306 0.339 RESID 149 (A): CB 17.738 17.738 19.057 -1.319 RESID 150 (F): N 119.592 119.592 120.674 -1.082 RESID 150 (F): HA 4.224 4.224 4.164 0.060 RESID 150 (F): CA 61.008 61.008 61.615 -0.607 RESID 150 (F): CB 39.062 39.062 39.314 -0.252 RESID 151 (K): N 116.869 116.869 118.010 -1.141 RESID 151 (K): HA 3.906 3.906 3.926 -0.020 RESID 151 (K): CA 58.770 58.770 58.214 0.556 RESID 151 (K): CB 32.741 32.741 31.963 0.778 RESID 152 (E): N 115.868 115.868 119.027 -3.159 RESID 152 (E): HA 4.053 4.053 4.138 -0.085 RESID 152 (E): CA 58.656 58.656 58.444 0.212 RESID 152 (E): CB 29.753 29.753 30.195 -0.442 RESID 153 (I): N 110.437 110.437 117.870 -7.433 RESID 153 (I): HA 4.176 4.176 3.860 0.316 RESID 153 (I): CA 61.034 61.034 62.897 -1.863 RESID 153 (I): CB 39.272 39.272 39.313 -0.041 RESID 154 (H): N 117.779 117.779 117.008 0.771 RESID 154 (H): HA 5.174 5.174 4.919 0.255 RESID 154 (H): CA 51.616 51.616 53.026 -1.410 RESID 154 (H): CB 28.547 28.547 31.310 -2.763 N HA C CA CB H RESID 4 (E): 0.089 -0.247 ----- -0.436 0.904 ----- RESID 5 (L): -1.200 -0.139 ----- -0.852 -0.409 ----- RESID 6 (T): -0.759 -0.229 ----- -0.089 -0.794 ----- RESID 7 (T): -0.486 -0.391 ----- 0.221 -1.164 ----- RESID 8 (Q): 0.788 ----- ----- 0.092 ----- ----- RESID 9 (D): -2.766 0.014 ----- 0.070 0.335 ----- RESID 10 (G): 3.109 ----- ----- 0.092 ----- ----- RESID 11 (E): 0.589 -0.179 ----- -0.018 1.605 ----- RESID 12 (D): 5.737 0.129 ----- 1.562 0.178 ----- RESID 13 (F): 8.012 0.259 ----- 4.532 0.990 ----- RESID 14 (K): -1.676 -0.484 ----- 2.383 -0.754 ----- RESID 15 (S): -2.024 0.059 ----- -0.241 -0.493 ----- RESID 16 (F): 4.035 -0.089 ----- 0.565 -1.304 ----- RESID 17 (L): 2.554 -0.201 ----- 0.206 0.232 ----- RESID 18 (D): -2.836 -0.080 ----- -1.497 -0.512 ----- RESID 19 (K): 2.110 -0.398 ----- 0.765 -0.071 ----- RESID 20 (F): -0.345 -0.269 ----- 0.848 0.966 ----- RESID 21 (T): -9.819 0.144 ----- -2.392 ----- ----- RESID 22 (S): -4.574 -0.700 ----- 0.955 0.835 ----- RESID 23 (S): -3.208 -0.146 ----- -2.698 -0.216 ----- RESID 24 (A): 6.762 -0.505 ----- 1.282 1.146 ----- RESID 25 (A): -1.804 -0.421 ----- 2.172 -1.133 ----- RESID 26 (F): -2.088 -0.608 ----- 2.477 -2.469 ----- RESID 27 (Q): 0.326 -0.607 ----- -0.391 -1.051 ----- RESID 28 (Y): -3.692 0.298 ----- 2.181 0.790 ----- RESID 29 (T): -1.635 0.258 ----- 1.599 0.785 ----- RESID 30 (R): -2.560 0.758 ----- -2.610 4.213 ----- RESID 31 (V): 0.152 -0.468 ----- 0.908 -2.313 ----- RESID 32 (K): 1.534 -0.362 ----- -0.105 -3.571 ----- RESID 33 (F): 0.589 -0.420 ----- 0.705 0.638 ----- RESID 34 (P): ----- 0.185 ----- -1.280 0.457 ----- RESID 35 (L): 1.605 -0.551 ----- 1.431 -3.705 ----- RESID 36 (K): -3.237 -0.336 ----- 2.341 -0.071 ----- RESID 37 (T): 2.105 -0.083 ----- 1.199 ----- ----- RESID 38 (P): ----- 0.368 ----- -0.665 -0.143 ----- RESID 39 (I): -0.092 0.014 ----- -0.997 ----- ----- RESID 40 (T): -0.332 0.125 ----- 0.678 0.372 ----- RESID 41 (L): -0.512 0.394 ----- -0.375 0.784 ----- RESID 42 (L): -0.314 0.087 ----- -0.780 2.885 ----- RESID 43 (A): -3.288 0.176 ----- -1.042 0.537 ----- RESID 44 (D): 0.025 0.085 ----- -1.423 -0.648 ----- RESID 45 (D): -2.758 -0.093 ----- -0.467 -0.759 ----- RESID 46 (G): -1.054 ----- ----- -0.081 ----- ----- RESID 47 (E): -0.003 0.083 ----- 0.662 3.080 ----- RESID 48 (T): -0.963 -0.051 ----- -0.462 -0.140 ----- RESID 49 (E): -4.435 0.257 ----- -2.075 1.423 ----- RESID 50 (K): -4.658 -0.151 ----- -0.893 -0.533 ----- RESID 51 (T): -2.088 0.073 ----- -1.025 0.579 ----- RESID 52 (F): 2.013 0.111 ----- -1.809 -0.576 ----- RESID 53 (P): ----- -0.119 ----- -0.460 -0.222 ----- RESID 54 (F): 6.335 0.163 ----- -1.408 -3.904 ----- RESID 55 (T): -3.327 0.376 ----- 1.223 -2.064 ----- RESID 56 (K): -0.212 -1.836 ----- 0.265 1.102 ----- RESID 57 (E): -0.609 0.170 ----- -2.108 -2.626 ----- RESID 58 (K): -4.839 0.043 ----- -0.182 0.981 ----- RESID 59 (W): -6.507 -0.094 ----- 0.931 1.098 ----- RESID 60 (P): ----- 0.027 ----- -2.994 -2.354 ----- RESID 61 (L): -1.413 -0.686 ----- 0.422 -1.291 ----- RESID 62 (L): -1.818 0.126 ----- -0.037 2.466 ----- RESID 63 (D): -5.480 0.475 ----- -1.649 2.179 ----- RESID 64 (S): -2.202 -0.349 ----- -0.323 -0.882 ----- RESID 65 (E): -0.153 -0.122 ----- -0.552 0.011 ----- RESID 66 (T): 3.537 -0.470 ----- 3.080 -1.087 ----- RESID 67 (M): -4.901 -0.459 ----- -1.984 -4.745 ----- RESID 68 (K): -2.806 -0.024 ----- -0.445 1.099 ----- RESID 69 (E): -1.355 -0.153 ----- -0.456 -0.645 ----- RESID 70 (E): -2.351 0.094 ----- 0.564 0.741 ----- RESID 71 (R): 0.010 0.199 ----- 0.163 0.568 ----- RESID 72 (I): -1.537 0.201 ----- -0.827 2.341 ----- RESID 73 (T): -1.251 0.272 ----- -0.419 -0.263 ----- RESID 74 (Q): -2.575 -0.043 ----- 0.509 -2.073 ----- RESID 75 (E): 3.839 -0.367 ----- 2.309 -0.933 ----- RESID 76 (E): -3.489 -0.270 ----- 0.415 -0.716 ----- RESID 77 (G): -1.107 ----- ----- -0.536 ----- ----- RESID 78 (G): 0.936 ----- ----- 0.048 ----- ----- RESID 79 (I): -0.536 0.385 ----- -1.554 1.420 ----- RESID 80 (Y): 0.516 -0.072 ----- 0.080 0.697 ----- RESID 81 (V): 0.921 0.624 ----- -0.831 -0.589 ----- RESID 82 (S): -0.526 0.170 ----- -1.455 1.322 ----- RESID 83 (K): -5.274 0.332 ----- -0.126 0.143 ----- RESID 84 (F): -0.538 0.335 ----- -0.070 -1.823 ----- RESID 85 (T): 3.201 -0.289 ----- 0.044 -1.974 ----- RESID 86 (L): -1.541 0.058 ----- -0.398 -0.226 ----- RESID 87 (N): 4.027 0.280 ----- -1.463 0.324 ----- RESID 88 (E): -2.650 -0.012 ----- 0.447 -1.379 ----- RESID 89 (P): ----- -0.373 ----- 0.626 -0.181 ----- RESID 90 (K): -7.568 0.215 ----- -0.505 0.126 ----- RESID 91 (H): 1.459 0.141 ----- -0.839 -0.654 ----- RESID 92 (K): -4.596 0.011 ----- -0.536 0.499 ----- RESID 93 (I): -3.373 0.826 ----- 0.610 0.199 ----- RESID 94 (F): -0.932 -0.055 ----- 0.140 ----- ----- RESID 95 (E): -1.075 0.089 ----- 1.053 1.302 ----- RESID 96 (A): 2.231 0.241 ----- -0.468 1.460 ----- RESID 97 (G): -1.530 ----- ----- -0.327 ----- ----- RESID 98 (Y): 0.709 -0.330 ----- 1.946 -3.317 ----- RESID 99 (E): -0.048 -0.146 ----- -0.340 0.117 ----- RESID 100 (E): -0.796 -0.535 ----- 1.325 -2.425 ----- RESID 101 (S): -1.905 0.219 ----- -1.545 -0.294 ----- RESID 102 (E): -0.416 -0.074 ----- -0.654 -0.623 ----- RESID 103 (V): 3.109 -0.048 ----- 1.303 -0.735 ----- RESID 104 (D): 2.646 -0.033 ----- 0.347 -2.075 ----- RESID 105 (L): -0.664 -0.149 ----- -0.146 1.607 ----- RESID 106 (R): -0.098 0.584 ----- 0.409 -0.006 ----- RESID 107 (V): 3.315 0.117 ----- 0.872 -0.176 ----- RESID 108 (E): 3.623 0.139 ----- 0.760 -1.539 ----- RESID 109 (F): 4.734 0.576 ----- -1.105 0.277 ----- RESID 110 (E): 0.623 -0.268 ----- 1.165 1.330 ----- RESID 111 (L): 3.711 0.106 ----- -1.179 -1.141 ----- RESID 112 (Q): -0.713 0.301 ----- 0.846 -0.935 ----- RESID 113 (A): -3.606 0.119 ----- -0.236 -0.500 ----- RESID 114 (D): -3.146 0.015 ----- -2.112 -1.467 ----- RESID 115 (G): 2.301 ----- ----- 0.958 ----- ----- RESID 116 (K): -1.144 -0.243 ----- -0.404 -0.856 ----- RESID 117 (W): -3.944 ----- ----- -0.939 ----- ----- RESID 118 (Y): -5.315 0.553 ----- -0.853 1.227 ----- RESID 119 (V): -2.506 0.049 ----- -1.407 ----- ----- RESID 120 (V): -2.611 0.252 ----- -1.141 -0.830 ----- RESID 121 (D): -1.233 0.481 ----- -0.230 -0.669 ----- RESID 122 (C): -2.555 0.706 ----- -1.318 3.393 ----- RESID 123 (Y): 1.098 0.226 ----- -1.158 1.259 ----- RESID 124 (T): -0.976 -0.254 ----- -1.355 -2.871 ----- RESID 125 (G): 2.150 ----- ----- -0.629 ----- ----- RESID 126 (W): -2.053 0.104 ----- 1.594 0.560 ----- RESID 127 (Y): 1.180 0.292 ----- -3.359 -0.500 ----- RESID 128 (G): -2.265 ----- ----- 2.003 ----- ----- RESID 129 (Y): -3.049 0.120 ----- 0.606 2.133 ----- RESID 130 (D): -7.426 -0.290 ----- -1.549 -3.741 ----- RESID 131 (L): 1.004 -0.338 ----- 0.838 0.130 ----- RESID 132 (P): ----- -0.064 ----- 65.164 -0.649 ----- RESID 133 (I): 4.542 -0.142 ----- 1.848 -0.093 ----- RESID 134 (G): -1.074 ----- ----- 0.201 ----- ----- RESID 135 (E): -7.221 0.580 ----- -2.518 1.463 ----- RESID 136 (L): 1.109 0.284 ----- 0.738 -0.645 ----- RESID 137 (K): 0.014 0.049 ----- 0.763 -0.546 ----- RESID 138 (Q): 0.171 -0.078 ----- -0.820 0.274 ----- RESID 139 (T): 0.151 0.505 ----- 0.661 -0.273 ----- RESID 140 (I): 0.123 0.077 ----- 0.301 0.792 ----- RESID 141 (Q): 0.590 0.050 ----- -0.476 -0.924 ----- RESID 142 (N): 1.198 0.052 ----- -0.759 -1.115 ----- RESID 143 (V): 3.680 -0.698 ----- 0.212 0.359 ----- RESID 144 (K): 1.293 -0.409 ----- 0.262 -0.320 ----- RESID 145 (E): 0.640 0.103 ----- -0.148 -0.531 ----- RESID 146 (E): 1.620 0.223 ----- -0.340 -0.820 ----- RESID 147 (N): -0.022 -0.023 ----- -1.588 -0.521 ----- RESID 148 (A): 2.755 -0.296 ----- 2.047 -1.209 ----- RESID 149 (A): -1.493 0.046 ----- 0.339 -1.319 ----- RESID 150 (F): -1.082 0.060 ----- -0.607 -0.252 ----- RESID 151 (K): -1.141 -0.020 ----- 0.556 0.778 ----- RESID 152 (E): -3.159 -0.085 ----- 0.212 -0.442 ----- RESID 153 (I): -7.433 0.316 ----- -1.863 -0.041 ----- RESID 154 (H): 0.771 0.255 ----- -1.410 -2.763 ----- DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 146 Average Difference: 0.659 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 150 Average Difference: -0.006 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.430 ppm Count: 152 Average Difference: -0.337 +/- 5.438 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 136 Average Difference: 0.232 +/- 1.464 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 3 (S): N 114.847 114.847 116.686 -1.839 RESID 3 (S): HA 4.463 4.463 4.356 0.107 RESID 3 (S): CA 58.340 58.340 59.218 -0.878 RESID 3 (S): CB 63.457 63.457 63.675 -0.218 RESID 4 (E): N 121.498 121.498 119.672 1.826 RESID 4 (E): HA 4.332 4.332 4.071 0.261 RESID 4 (E): CA 56.443 56.443 56.682 -0.239 RESID 4 (E): CB 29.966 29.966 29.933 0.032 RESID 5 (L): N 121.589 121.589 118.865 2.724 RESID 5 (L): HA 4.437 4.437 4.159 0.278 RESID 5 (L): CA 55.019 55.019 55.809 -0.790 RESID 5 (L): CB 42.243 42.243 42.178 0.065 RESID 6 (T): N 113.708 113.708 114.118 -0.410 RESID 6 (T): HA 4.470 4.470 4.519 -0.049 RESID 6 (T): CA 61.409 61.409 61.736 -0.327 RESID 6 (T): CB 69.544 69.544 69.503 0.041 RESID 7 (T): N 114.945 114.945 115.849 -0.904 RESID 7 (T): HA 4.415 4.415 4.763 -0.348 RESID 7 (T): CA 61.435 61.435 62.036 -0.601 RESID 7 (T): CB 69.506 69.506 70.830 -1.324 RESID 8 (Q): N 121.368 121.368 124.679 -3.311 RESID 8 (Q): CA 55.684 55.684 56.575 -0.891 RESID 9 (D): N 120.595 120.595 120.212 0.383 RESID 9 (D): HA 4.647 4.647 4.776 -0.129 RESID 9 (D): CA 54.115 54.115 54.198 -0.083 RESID 9 (D): CB 41.328 41.328 40.504 0.824 RESID 10 (G): N 106.984 106.984 110.513 -3.529 RESID 10 (G): CA 44.495 44.495 44.740 -0.245 RESID 11 (E): N 120.879 120.879 122.628 -1.749 RESID 11 (E): HA 4.189 4.189 4.381 -0.192 RESID 11 (E): CA 56.510 56.510 56.392 0.118 RESID 11 (E): CB 33.069 33.069 31.582 1.487 RESID 12 (D): N 126.686 126.686 123.174 3.512 RESID 12 (D): HA 4.750 4.750 4.726 0.024 RESID 12 (D): CA 54.347 54.347 54.172 0.175 RESID 12 (D): CB 42.771 42.771 42.157 0.614 RESID 13 (F): N 128.055 128.055 122.595 5.460 RESID 13 (F): HA 3.412 3.412 3.923 -0.511 RESID 13 (F): CA 62.551 62.551 60.744 1.807 RESID 13 (F): CB 38.833 38.833 38.686 0.147 RESID 14 (K): N 117.498 117.498 118.148 -0.650 RESID 14 (K): HA 3.581 3.581 3.364 0.217 RESID 14 (K): CA 59.461 59.461 57.404 2.057 RESID 14 (K): CB 31.344 31.344 30.818 0.526 RESID 15 (S): N 113.775 113.775 115.146 -1.371 RESID 15 (S): HA 4.167 4.167 4.024 0.143 RESID 15 (S): CA 61.099 61.099 61.787 -0.688 RESID 15 (S): CB 62.428 62.428 62.899 -0.471 RESID 16 (F): N 122.292 122.292 119.452 2.840 RESID 16 (F): HA 4.290 4.290 4.319 -0.029 RESID 16 (F): CA 59.773 59.773 59.997 -0.224 RESID 16 (F): CB 37.175 37.175 38.281 -1.106 RESID 17 (L): N 122.472 122.472 120.461 2.011 RESID 17 (L): HA 2.850 2.850 3.409 -0.559 RESID 17 (L): CA 56.619 56.619 56.724 -0.105 RESID 17 (L): CB 40.462 40.462 39.999 0.463 RESID 18 (D): N 117.331 117.331 120.669 -3.338 RESID 18 (D): HA 4.115 4.115 4.227 -0.112 RESID 18 (D): CA 56.395 56.395 57.770 -1.375 RESID 18 (D): CB 40.353 40.353 40.934 -0.581 RESID 19 (K): N 120.032 120.032 119.766 0.266 RESID 19 (K): HA 3.677 3.677 3.983 -0.306 RESID 19 (K): CA 59.067 59.067 58.952 0.116 RESID 19 (K): CB 31.936 31.936 32.477 -0.541 RESID 20 (F): N 119.607 119.607 119.428 0.179 RESID 20 (F): HA 4.109 4.109 4.291 -0.182 RESID 20 (F): CA 62.090 62.090 61.290 0.800 RESID 20 (F): CB 40.469 40.469 39.196 1.273 RESID 21 (T): N 101.473 101.473 108.865 -7.392 RESID 21 (T): HA 4.259 4.259 4.227 0.032 RESID 21 (T): CA 61.774 61.774 63.836 -2.062 RESID 22 (S): N 111.453 111.453 113.975 -2.522 RESID 22 (S): HA 4.165 4.165 4.530 -0.365 RESID 22 (S): CA 58.215 58.215 57.611 0.604 RESID 22 (S): CB 64.570 64.570 63.386 1.184 RESID 23 (S): N 114.184 114.184 116.580 -2.396 RESID 23 (S): HA 4.764 4.764 4.830 -0.066 RESID 23 (S): CA 55.669 55.669 58.096 -2.428 RESID 23 (S): CB 64.011 64.011 65.064 -1.052 RESID 24 (A): N 133.370 133.370 131.784 1.586 RESID 24 (A): HA 3.956 3.956 4.089 -0.133 RESID 24 (A): CA 55.106 55.106 55.788 -0.682 RESID 24 (A): CB 19.835 19.835 19.325 0.510 RESID 25 (A): N 117.430 117.430 120.078 -2.648 RESID 25 (A): HA 4.317 4.317 4.333 -0.016 RESID 25 (A): CA 55.201 55.201 54.583 0.618 RESID 25 (A): CB 18.349 18.349 18.497 -0.148 RESID 26 (F): N 116.042 116.042 116.794 -0.752 RESID 26 (F): HA 4.310 4.310 4.602 -0.292 RESID 26 (F): CA 60.759 60.759 60.825 -0.066 RESID 26 (F): CB 39.310 39.310 39.594 -0.284 RESID 27 (Q): N 121.820 121.820 121.458 0.362 RESID 27 (Q): HA 3.391 3.391 3.989 -0.598 RESID 27 (Q): CA 60.094 60.094 59.660 0.434 RESID 27 (Q): CB 27.457 27.457 28.447 -0.990 RESID 28 (Y): N 111.517 111.517 115.557 -4.040 RESID 28 (Y): HA 4.130 4.130 3.919 0.211 RESID 28 (Y): CA 62.357 62.357 59.762 2.595 RESID 28 (Y): CB 38.568 38.568 38.176 0.392 RESID 29 (T): N 106.324 106.324 111.658 -5.334 RESID 29 (T): HA 4.489 4.489 4.471 0.018 RESID 29 (T): CA 63.765 63.765 61.536 2.229 RESID 29 (T): CB 69.568 69.568 68.887 0.681 RESID 30 (R): N 117.696 117.696 119.326 -1.630 RESID 30 (R): HA 4.701 4.701 3.787 0.914 RESID 30 (R): CA 52.760 52.760 54.571 -1.811 RESID 30 (R): CB 35.047 35.047 30.454 4.593 RESID 31 (V): N 119.395 119.395 118.355 1.040 RESID 31 (V): HA 4.230 4.230 4.560 -0.330 RESID 31 (V): CA 61.191 61.191 60.085 1.106 RESID 31 (V): CB 32.173 32.173 34.255 -2.082 RESID 32 (K): N 126.124 126.124 125.745 0.379 RESID 32 (K): HA 4.184 4.184 4.568 -0.384 RESID 32 (K): CA 53.958 53.958 54.744 -0.786 RESID 32 (K): CB 31.112 31.112 33.318 -2.206 RESID 33 (F): N 119.303 119.303 117.890 1.413 RESID 33 (F): HA 4.514 4.514 4.965 -0.451 RESID 33 (F): CA 56.272 56.272 55.886 0.386 RESID 33 (F): CB 40.378 40.378 39.940 0.438 RESID 34 (P): HA 4.968 4.968 4.792 0.176 RESID 34 (P): CA 61.633 61.633 63.014 -1.381 RESID 34 (P): CB 33.732 33.732 33.217 0.515 RESID 35 (L): N 120.016 120.016 118.132 1.884 RESID 35 (L): HA 4.222 4.222 4.570 -0.348 RESID 35 (L): CA 54.840 54.840 53.513 1.327 RESID 35 (L): CB 41.244 41.244 45.057 -3.813 RESID 36 (K): N 117.066 117.066 118.693 -1.627 RESID 36 (K): HA 3.975 3.975 4.397 -0.422 RESID 36 (K): CA 60.247 60.247 57.556 2.691 RESID 36 (K): CB 32.832 32.832 33.466 -0.634 RESID 37 (T): N 117.574 117.574 115.512 2.062 RESID 37 (T): HA 4.797 4.797 4.840 -0.043 RESID 37 (T): CA 60.396 60.396 59.518 0.878 RESID 38 (P): HA 5.019 5.019 4.667 0.352 RESID 38 (P): CA 61.923 61.923 62.497 -0.574 RESID 38 (P): CB 32.631 32.631 33.023 -0.392 RESID 39 (I): N 119.949 119.949 116.999 2.950 RESID 39 (I): HA 4.239 4.239 4.420 -0.181 RESID 39 (I): CA 62.133 62.133 63.011 -0.878 RESID 40 (T): N 123.962 123.962 114.463 9.499 RESID 40 (T): HA 5.057 5.057 4.140 0.917 RESID 40 (T): CA 62.262 62.262 62.610 -0.348 RESID 40 (T): CB 69.891 69.891 67.414 2.477 RESID 41 (L): N 125.633 125.633 117.835 7.798 RESID 41 (L): HA 5.102 5.102 4.923 0.179 RESID 41 (L): CA 52.638 52.638 52.624 0.014 RESID 41 (L): CB 45.180 45.180 43.649 1.531 RESID 42 (L): N 120.788 120.788 120.950 -0.162 RESID 42 (L): HA 4.748 4.748 4.596 0.152 RESID 42 (L): CA 53.724 53.724 53.564 0.160 RESID 42 (L): CB 44.384 44.384 41.074 3.310 RESID 43 (A): N 123.073 123.073 129.643 -6.570 RESID 43 (A): HA 4.430 4.430 4.234 0.196 RESID 43 (A): CA 51.288 51.288 52.477 -1.189 RESID 43 (A): CB 20.014 20.014 19.407 0.607 RESID 44 (D): N 118.196 118.196 117.977 0.219 RESID 44 (D): HA 4.426 4.426 4.376 0.050 RESID 44 (D): CA 56.028 56.028 56.464 -0.436 RESID 44 (D): CB 40.210 40.210 40.221 -0.011 RESID 45 (D): N 115.018 115.018 118.632 -3.614 RESID 45 (D): HA 4.469 4.469 4.560 -0.091 RESID 45 (D): CA 53.794 53.794 53.723 0.071 RESID 45 (D): CB 39.864 39.864 40.962 -1.098 RESID 46 (G): N 107.499 107.499 107.678 -0.179 RESID 46 (G): CA 45.914 45.914 45.455 0.459 RESID 47 (E): N 117.331 117.331 119.111 -1.780 RESID 47 (E): HA 4.531 4.531 4.445 0.086 RESID 47 (E): CA 56.938 56.938 56.419 0.519 RESID 47 (E): CB 33.133 33.133 30.590 2.543 RESID 48 (T): N 118.462 118.462 118.790 -0.328 RESID 48 (T): HA 4.243 4.243 4.305 -0.062 RESID 48 (T): CA 62.834 62.834 62.650 0.184 RESID 48 (T): CB 68.649 68.649 69.255 -0.606 RESID 49 (E): N 123.834 123.834 128.411 -4.577 RESID 49 (E): HA 4.945 4.945 4.508 0.437 RESID 49 (E): CA 55.358 55.358 57.139 -1.782 RESID 49 (E): CB 31.395 31.395 29.042 2.353 RESID 50 (K): N 122.868 122.868 127.033 -4.165 RESID 50 (K): HA 4.641 4.641 4.487 0.154 RESID 50 (K): CA 54.111 54.111 55.480 -1.369 RESID 50 (K): CB 35.312 35.312 33.572 1.740 RESID 51 (T): N 111.386 111.386 117.795 -6.409 RESID 51 (T): HA 5.619 5.619 4.591 1.028 RESID 51 (T): CA 58.980 58.980 60.891 -1.911 RESID 51 (T): CB 71.277 71.277 69.872 1.405 RESID 52 (F): N 120.631 120.631 118.067 2.564 RESID 52 (F): HA 4.963 4.963 4.901 0.062 RESID 52 (F): CA 54.129 54.129 55.231 -1.102 RESID 52 (F): CB 41.049 41.049 41.124 -0.075 RESID 53 (P): HA 4.448 4.448 4.548 -0.100 RESID 53 (P): CA 62.489 62.489 63.083 -0.594 RESID 53 (P): CB 32.240 32.240 32.399 -0.159 RESID 54 (F): N 128.034 128.034 123.118 4.916 RESID 54 (F): HA 4.828 4.828 4.513 0.315 RESID 54 (F): CA 55.509 55.509 58.213 -2.704 RESID 54 (F): CB 37.028 37.028 41.094 -4.066 RESID 55 (T): N 111.757 111.757 115.773 -4.016 RESID 55 (T): HA 4.413 4.413 4.015 0.398 RESID 55 (T): CA 60.578 60.578 59.489 1.089 RESID 55 (T): CB 69.447 69.447 71.739 -2.292 RESID 56 (K): N 118.734 118.734 119.335 -0.601 RESID 56 (K): HA 2.482 2.482 4.165 -1.683 RESID 56 (K): CA 59.381 59.381 57.768 1.613 RESID 56 (K): CB 33.250 33.250 32.292 0.958 RESID 57 (E): N 119.675 119.675 117.795 1.880 RESID 57 (E): HA 4.269 4.269 4.103 0.166 RESID 57 (E): CA 57.152 57.152 58.880 -1.728 RESID 57 (E): CB 26.950 26.950 29.627 -2.677 RESID 58 (K): N 114.700 114.700 117.501 -2.801 RESID 58 (K): HA 4.312 4.312 4.326 -0.014 RESID 58 (K): CA 55.595 55.595 57.244 -1.649 RESID 58 (K): CB 32.011 32.011 33.243 -1.232 RESID 59 (W): N 118.204 118.204 120.603 -2.399 RESID 59 (W): HA 5.099 5.099 4.699 0.400 RESID 59 (W): CA 55.577 55.577 56.574 -0.997 RESID 59 (W): CB 32.037 32.037 28.380 3.657 RESID 60 (P): HA 4.263 4.263 4.524 -0.261 RESID 60 (P): CA 59.721 59.721 62.687 -2.966 RESID 60 (P): CB 29.849 29.849 31.830 -1.981 RESID 61 (L): N 123.758 123.758 126.130 -2.372 RESID 61 (L): HA 3.639 3.639 3.997 -0.358 RESID 61 (L): CA 54.875 54.875 54.536 0.339 RESID 61 (L): CB 40.815 40.815 41.477 -0.662 RESID 62 (L): N 124.052 124.052 126.986 -2.934 RESID 62 (L): HA 4.355 4.355 4.120 0.235 RESID 62 (L): CA 53.992 53.992 54.153 -0.161 RESID 62 (L): CB 44.686 44.686 41.273 3.413 RESID 63 (D): N 117.271 117.271 118.599 -1.328 RESID 63 (D): HA 5.033 5.033 4.841 0.192 RESID 63 (D): CA 51.101 51.101 52.898 -1.797 RESID 63 (D): CB 43.345 43.345 42.690 0.655 RESID 64 (S): N 112.856 112.856 113.520 -0.664 RESID 64 (S): HA 3.865 3.865 4.586 -0.721 RESID 64 (S): CA 60.910 60.910 59.690 1.220 RESID 64 (S): CB 62.378 62.378 63.495 -1.117 RESID 65 (E): N 120.070 120.070 120.936 -0.866 RESID 65 (E): HA 4.018 4.018 4.344 -0.326 RESID 65 (E): CA 58.343 58.343 58.479 -0.136 RESID 65 (E): CB 28.887 28.887 29.961 -1.074 RESID 66 (T): N 115.852 115.852 114.897 0.955 RESID 66 (T): HA 3.991 3.991 4.577 -0.587 RESID 66 (T): CA 65.804 65.804 64.297 1.507 RESID 66 (T): CB 68.451 68.451 69.800 -1.349 RESID 67 (M): N 113.585 113.585 122.485 -8.900 RESID 67 (M): HA 4.267 4.267 4.452 -0.185 RESID 67 (M): CA 52.135 52.135 54.103 -1.968 RESID 67 (M): CB 28.963 28.963 30.285 -1.323 RESID 68 (K): N 118.462 118.462 120.533 -2.071 RESID 68 (K): HA 4.370 4.370 4.646 -0.276 RESID 68 (K): CA 55.482 55.482 54.408 1.074 RESID 68 (K): CB 34.179 34.179 34.360 -0.181 RESID 69 (E): N 121.700 121.700 120.630 1.070 RESID 69 (E): HA 4.524 4.524 4.929 -0.405 RESID 69 (E): CA 55.942 55.942 55.987 -0.045 RESID 69 (E): CB 30.424 30.424 30.524 -0.100 RESID 70 (E): N 123.445 123.445 125.643 -2.198 RESID 70 (E): HA 4.697 4.697 4.645 0.052 RESID 70 (E): CA 55.473 55.473 54.756 0.717 RESID 70 (E): CB 33.162 33.162 33.281 -0.118 RESID 71 (R): N 122.150 122.150 123.245 -1.095 RESID 71 (R): HA 5.151 5.151 4.657 0.494 RESID 71 (R): CA 55.448 55.448 55.052 0.396 RESID 71 (R): CB 31.703 31.703 31.859 -0.156 RESID 72 (I): N 125.686 125.686 128.671 -2.985 RESID 72 (I): HA 4.596 4.596 4.402 0.194 RESID 72 (I): CA 59.512 59.512 60.332 -0.820 RESID 72 (I): CB 41.095 41.095 39.442 1.653 RESID 73 (T): N 121.600 121.600 123.388 -1.788 RESID 73 (T): HA 4.603 4.603 4.237 0.366 RESID 73 (T): CA 61.937 61.937 62.865 -0.928 RESID 73 (T): CB 68.669 68.669 67.206 1.463 RESID 74 (Q): N 124.607 124.607 123.154 1.453 RESID 74 (Q): HA 4.581 4.581 4.339 0.242 RESID 74 (Q): CA 54.689 54.689 56.308 -1.619 RESID 74 (Q): CB 29.490 29.490 29.555 -0.066 RESID 75 (E): N 122.962 122.962 118.952 4.010 RESID 75 (E): HA 4.059 4.059 4.424 -0.365 RESID 75 (E): CA 58.845 58.845 56.817 2.028 RESID 75 (E): CB 29.573 29.573 30.260 -0.687 RESID 76 (E): N 115.466 115.466 118.529 -3.063 RESID 76 (E): HA 4.308 4.308 4.561 -0.253 RESID 76 (E): CA 56.777 56.777 56.508 0.269 RESID 76 (E): CB 29.072 29.072 30.267 -1.195 RESID 77 (G): N 106.771 106.771 106.697 0.074 RESID 77 (G): CA 45.014 45.014 44.708 0.306 RESID 78 (G): N 108.535 108.535 107.439 1.096 RESID 78 (G): CA 44.707 44.707 44.564 0.143 RESID 79 (I): N 121.066 121.066 122.433 -1.367 RESID 79 (I): HA 4.807 4.807 4.588 0.219 RESID 79 (I): CA 60.343 60.343 61.156 -0.813 RESID 79 (I): CB 39.220 39.220 37.214 2.006 RESID 80 (Y): N 130.709 130.709 129.891 0.818 RESID 80 (Y): HA 4.264 4.264 4.115 0.149 RESID 80 (Y): CA 58.161 58.161 59.452 -1.291 RESID 80 (Y): CB 40.621 40.621 38.697 1.924 RESID 81 (V): N 126.965 126.965 126.159 0.806 RESID 81 (V): HA 4.854 4.854 5.105 -0.251 RESID 81 (V): CA 60.457 60.457 59.672 0.784 RESID 81 (V): CB 35.004 35.004 36.619 -1.615 RESID 82 (S): N 120.914 120.914 118.611 2.303 RESID 82 (S): HA 5.185 5.185 5.116 0.069 RESID 82 (S): CA 55.260 55.260 56.994 -1.734 RESID 82 (S): CB 64.785 64.785 65.035 -0.250 RESID 83 (K): N 119.415 119.415 121.465 -2.050 RESID 83 (K): HA 4.778 4.778 4.695 0.083 RESID 83 (K): CA 54.759 54.759 54.691 0.067 RESID 83 (K): CB 35.514 35.514 35.773 -0.259 RESID 84 (F): N 119.220 119.220 117.280 1.940 RESID 84 (F): HA 5.441 5.441 5.311 0.130 RESID 84 (F): CA 58.414 58.414 57.158 1.256 RESID 84 (F): CB 37.523 37.523 39.014 -1.491 RESID 85 (T): N 119.257 119.257 114.747 4.510 RESID 85 (T): HA 4.057 4.057 4.086 -0.029 RESID 85 (T): CA 62.660 62.660 63.833 -1.173 RESID 85 (T): CB 67.698 67.698 69.335 -1.637 RESID 86 (L): N 121.612 121.612 122.962 -1.350 RESID 86 (L): HA 4.598 4.598 4.691 -0.093 RESID 86 (L): CA 55.245 55.245 53.658 1.587 RESID 86 (L): CB 44.657 44.657 44.638 0.019 RESID 87 (N): N 127.684 127.684 120.866 6.818 RESID 87 (N): HA 5.011 5.011 4.660 0.351 RESID 87 (N): CA 51.299 51.299 52.024 -0.725 RESID 87 (N): CB 38.595 38.595 38.768 -0.173 RESID 88 (E): N 120.509 120.509 122.735 -2.226 RESID 88 (E): HA 4.857 4.857 4.459 0.398 RESID 88 (E): CA 54.382 54.382 56.013 -1.631 RESID 88 (E): CB 29.808 29.808 30.150 -0.342 RESID 89 (P): HA 4.381 4.381 4.374 0.007 RESID 89 (P): CA 65.898 65.898 65.284 0.614 RESID 89 (P): CB 32.351 32.351 32.173 0.178 RESID 90 (K): N 107.288 107.288 115.551 -8.263 RESID 90 (K): HA 4.684 4.684 4.441 0.243 RESID 90 (K): CA 54.979 54.979 55.850 -0.871 RESID 90 (K): CB 32.994 32.994 32.996 -0.002 RESID 91 (H): N 119.523 119.523 119.509 0.014 RESID 91 (H): HA 5.777 5.777 5.350 0.427 RESID 91 (H): CA 53.705 53.705 54.842 -1.137 RESID 91 (H): CB 32.194 32.194 31.385 0.809 RESID 92 (K): N 122.527 122.527 126.735 -4.208 RESID 92 (K): HA 5.129 5.129 4.845 0.284 RESID 92 (K): CA 54.291 54.291 54.933 -0.642 RESID 92 (K): CB 37.479 37.479 35.552 1.927 RESID 93 (I): N 121.564 121.564 123.276 -1.712 RESID 93 (I): HA 5.310 5.310 4.363 0.947 RESID 93 (I): CA 61.137 61.137 60.773 0.364 RESID 93 (I): CB 41.088 41.088 40.587 0.501 RESID 94 (F): N 128.955 128.955 129.847 -0.892 RESID 94 (F): HA 4.900 4.900 5.345 -0.445 RESID 94 (F): CA 55.843 55.843 55.615 0.228 RESID 95 (E): N 124.809 124.809 124.799 0.010 RESID 95 (E): HA 5.418 5.418 4.955 0.463 RESID 95 (E): CA 54.481 54.481 53.405 1.076 RESID 95 (E): CB 35.160 35.160 33.400 1.760 RESID 96 (A): N 123.759 123.759 121.847 1.912 RESID 96 (A): HA 5.379 5.379 5.089 0.290 RESID 96 (A): CA 49.541 49.541 50.646 -1.105 RESID 96 (A): CB 23.830 23.830 21.498 2.332 RESID 97 (G): N 106.592 106.592 110.528 -3.936 RESID 97 (G): CA 45.435 45.435 45.253 0.182 RESID 98 (Y): N 119.250 119.250 120.551 -1.301 RESID 98 (Y): HA 4.818 4.818 4.379 0.439 RESID 98 (Y): CA 59.387 59.387 57.923 1.464 RESID 98 (Y): CB 38.122 38.122 38.077 0.045 RESID 99 (E): N 123.080 123.080 126.474 -3.394 RESID 99 (E): HA 4.009 4.009 4.056 -0.047 RESID 99 (E): CA 58.409 58.409 58.690 -0.280 RESID 99 (E): CB 30.254 30.254 29.746 0.508 RESID 100 (E): N 116.459 116.459 114.502 1.957 RESID 100 (E): HA 4.036 4.036 4.480 -0.444 RESID 100 (E): CA 57.404 57.404 56.034 1.370 RESID 100 (E): CB 27.576 27.576 29.883 -2.307 RESID 101 (S): N 113.069 113.069 116.546 -3.477 RESID 101 (S): HA 4.839 4.839 4.584 0.255 RESID 101 (S): CA 56.024 56.024 57.374 -1.350 RESID 101 (S): CB 64.806 64.806 65.096 -0.290 RESID 102 (E): N 120.439 120.439 120.979 -0.540 RESID 102 (E): HA 4.389 4.389 4.332 0.057 RESID 102 (E): CA 55.804 55.804 56.297 -0.493 RESID 102 (E): CB 29.985 29.985 30.087 -0.102 RESID 103 (V): N 118.899 118.899 117.072 1.827 RESID 103 (V): HA 4.086 4.086 3.869 0.217 RESID 103 (V): CA 62.699 62.699 62.727 -0.028 RESID 103 (V): CB 32.261 32.261 32.163 0.098 RESID 104 (D): N 120.965 120.965 119.610 1.355 RESID 104 (D): HA 5.003 5.003 5.143 -0.140 RESID 104 (D): CA 54.914 54.914 54.590 0.324 RESID 104 (D): CB 42.791 42.791 44.114 -1.323 RESID 105 (L): N 120.365 120.365 119.122 1.243 RESID 105 (L): HA 5.295 5.295 5.312 -0.017 RESID 105 (L): CA 54.431 54.431 54.703 -0.272 RESID 105 (L): CB 46.001 46.001 46.087 -0.085 RESID 106 (R): N 126.289 126.289 123.659 2.630 RESID 106 (R): HA 5.825 5.825 5.240 0.585 RESID 106 (R): CA 54.672 54.672 54.290 0.382 RESID 106 (R): CB 33.920 33.920 34.556 -0.636 RESID 107 (V): N 126.145 126.145 118.856 7.289 RESID 107 (V): HA 4.679 4.679 4.604 0.075 RESID 107 (V): CA 61.671 61.671 60.430 1.241 RESID 107 (V): CB 35.350 35.350 36.612 -1.262 RESID 108 (E): N 127.093 127.093 122.292 4.801 RESID 108 (E): HA 5.267 5.267 4.924 0.343 RESID 108 (E): CA 54.761 54.761 54.145 0.616 RESID 108 (E): CB 32.567 32.567 33.802 -1.235 RESID 109 (F): N 124.592 124.592 120.347 4.245 RESID 109 (F): HA 6.028 6.028 5.426 0.602 RESID 109 (F): CA 55.945 55.945 56.503 -0.558 RESID 109 (F): CB 43.099 43.099 42.401 0.698 RESID 110 (E): N 122.143 122.143 122.033 0.110 RESID 110 (E): HA 5.193 5.193 5.402 -0.209 RESID 110 (E): CA 55.443 55.443 54.623 0.820 RESID 110 (E): CB 35.816 35.816 34.186 1.630 RESID 111 (L): N 129.616 129.616 126.978 2.638 RESID 111 (L): HA 3.808 3.808 3.750 0.058 RESID 111 (L): CA 53.470 53.470 55.518 -2.048 RESID 111 (L): CB 40.400 40.400 41.807 -1.407 RESID 112 (Q): N 124.742 124.742 124.043 0.699 RESID 112 (Q): HA 4.439 4.439 4.252 0.187 RESID 112 (Q): CA 55.802 55.802 53.835 1.967 RESID 112 (Q): CB 28.753 28.753 29.748 -0.995 RESID 113 (A): N 121.195 121.195 126.425 -5.230 RESID 113 (A): HA 4.048 4.048 4.032 0.016 RESID 113 (A): CA 54.518 54.518 54.205 0.313 RESID 113 (A): CB 18.199 18.199 18.253 -0.054 RESID 114 (D): N 114.525 114.525 117.005 -2.480 RESID 114 (D): HA 4.399 4.399 4.551 -0.152 RESID 114 (D): CA 52.908 52.908 54.409 -1.501 RESID 114 (D): CB 39.058 39.058 41.310 -2.252 RESID 115 (G): N 107.526 107.526 107.636 -0.110 RESID 115 (G): CA 45.784 45.784 45.001 0.783 RESID 116 (K): N 118.818 118.818 119.292 -0.474 RESID 116 (K): HA 4.450 4.450 4.849 -0.399 RESID 116 (K): CA 54.171 54.171 54.255 -0.084 RESID 116 (K): CB 35.039 35.039 34.649 0.390 RESID 117 (W): N 118.939 118.939 121.707 -2.768 RESID 117 (W): CA 56.956 56.956 58.167 -1.212 RESID 118 (Y): N 112.644 112.644 119.168 -6.524 RESID 118 (Y): HA 5.277 5.277 4.830 0.447 RESID 118 (Y): CA 56.219 56.219 56.792 -0.573 RESID 118 (Y): CB 43.282 43.282 41.949 1.333 RESID 119 (V): N 119.842 119.842 121.928 -2.086 RESID 119 (V): HA 4.515 4.515 4.514 0.001 RESID 119 (V): CA 62.442 62.442 63.764 -1.321 RESID 120 (V): N 114.552 114.552 114.173 0.379 RESID 120 (V): HA 4.738 4.738 4.527 0.211 RESID 120 (V): CA 59.595 59.595 60.845 -1.250 RESID 120 (V): CB 32.852 32.852 33.186 -0.334 RESID 121 (D): N 118.234 118.234 120.601 -2.367 RESID 121 (D): HA 5.263 5.263 4.928 0.335 RESID 121 (D): CA 53.663 53.663 54.254 -0.591 RESID 121 (D): CB 43.887 43.887 45.126 -1.239 RESID 122 (C): N 121.036 121.036 121.826 -0.790 RESID 122 (C): HA 5.571 5.571 4.719 0.852 RESID 122 (C): CA 57.052 57.052 56.419 0.633 RESID 122 (C): CB 30.834 30.834 27.941 2.893 RESID 123 (Y): N 127.672 127.672 123.987 3.685 RESID 123 (Y): HA 5.010 5.010 4.407 0.603 RESID 123 (Y): CA 57.169 57.169 60.366 -3.197 RESID 123 (Y): CB 41.408 41.408 38.823 2.585 RESID 124 (T): N 120.833 120.833 121.832 -0.999 RESID 124 (T): HA 4.987 4.987 4.837 0.150 RESID 124 (T): CA 57.153 57.153 59.654 -2.501 RESID 124 (T): CB 68.607 68.607 70.881 -2.274 RESID 125 (G): N 114.347 114.347 113.525 0.822 RESID 125 (G): CA 46.328 46.328 46.852 -0.524 RESID 126 (W): N 119.918 119.918 120.756 -0.838 RESID 126 (W): HA 4.070 4.070 4.093 -0.023 RESID 126 (W): CA 60.564 60.564 58.586 1.978 RESID 126 (W): CB 29.639 29.639 29.661 -0.022 RESID 127 (Y): N 113.911 113.911 114.782 -0.871 RESID 127 (Y): HA 4.994 4.994 4.815 0.179 RESID 127 (Y): CA 53.384 53.384 57.333 -3.949 RESID 127 (Y): CB 38.584 38.584 38.769 -0.185 RESID 128 (G): N 105.181 105.181 107.123 -1.942 RESID 128 (G): CA 45.189 45.189 45.803 -0.614 RESID 129 (Y): N 116.588 116.588 120.499 -3.911 RESID 129 (Y): HA 4.664 4.664 4.205 0.459 RESID 129 (Y): CA 59.565 59.565 59.495 0.070 RESID 129 (Y): CB 38.853 38.853 36.673 2.180 RESID 130 (D): N 115.195 115.195 118.259 -3.064 RESID 130 (D): HA 4.385 4.385 4.682 -0.297 RESID 130 (D): CA 53.130 53.130 54.712 -1.582 RESID 130 (D): CB 38.685 38.685 42.800 -4.115 RESID 131 (L): N 124.887 124.887 117.028 7.859 RESID 131 (L): HA 4.481 4.481 4.971 -0.490 RESID 131 (L): CA 53.605 53.605 52.107 1.498 RESID 131 (L): CB 42.441 42.441 42.482 -0.041 RESID 132 (P): HA 4.683 4.683 4.952 -0.269 RESID 132 (P): CA 127.065 127.065 61.250 65.815 RESID 132 (P): CB 32.327 32.327 34.077 -1.750 RESID 133 (I): N 123.765 123.765 119.983 3.782 RESID 133 (I): HA 3.729 3.729 3.837 -0.108 RESID 133 (I): CA 64.860 64.860 63.829 1.031 RESID 133 (I): CB 38.063 38.063 38.341 -0.278 RESID 134 (G): N 107.030 107.030 107.157 -0.127 RESID 134 (G): CA 45.976 45.976 46.338 -0.362 RESID 135 (E): N 116.566 116.566 122.347 -5.781 RESID 135 (E): HA 4.664 4.664 4.144 0.520 RESID 135 (E): CA 55.414 55.414 57.533 -2.119 RESID 135 (E): CB 30.195 30.195 29.084 1.111 RESID 136 (L): N 124.239 124.239 122.016 2.223 RESID 136 (L): HA 4.044 4.044 3.911 0.133 RESID 136 (L): CA 59.116 59.116 58.207 0.909 RESID 136 (L): CB 41.007 41.007 41.936 -0.929 RESID 137 (K): N 117.225 117.225 116.576 0.649 RESID 137 (K): HA 3.863 3.863 3.798 0.065 RESID 137 (K): CA 60.455 60.455 59.599 0.856 RESID 137 (K): CB 31.203 31.203 31.889 -0.686 RESID 138 (Q): N 118.718 118.718 118.784 -0.066 RESID 138 (Q): HA 4.052 4.052 4.042 0.010 RESID 138 (Q): CA 57.875 57.875 58.589 -0.714 RESID 138 (Q): CB 28.235 28.235 27.960 0.275 RESID 139 (T): N 117.970 117.970 115.505 2.465 RESID 139 (T): HA 4.532 4.532 3.930 0.602 RESID 139 (T): CA 68.145 68.145 66.156 1.989 RESID 139 (T): CB 68.103 68.103 68.344 -0.241 RESID 140 (I): N 120.391 120.391 123.101 -2.710 RESID 140 (I): HA 3.727 3.727 4.016 -0.289 RESID 140 (I): CA 65.256 65.256 63.906 1.350 RESID 140 (I): CB 38.113 38.113 36.936 1.177 RESID 141 (Q): N 118.917 118.917 119.242 -0.325 RESID 141 (Q): HA 4.015 4.015 3.908 0.107 RESID 141 (Q): CA 58.371 58.371 58.708 -0.337 RESID 141 (Q): CB 27.347 27.347 28.127 -0.780 RESID 142 (N): N 119.936 119.936 118.110 1.826 RESID 142 (N): HA 4.515 4.515 4.541 -0.026 RESID 142 (N): CA 55.799 55.799 55.787 0.012 RESID 142 (N): CB 37.630 37.630 37.755 -0.125 RESID 143 (V): N 123.195 123.195 119.333 3.862 RESID 143 (V): HA 2.716 2.716 3.289 -0.573 RESID 143 (V): CA 66.497 66.497 66.319 0.178 RESID 143 (V): CB 30.989 30.989 31.250 -0.261 RESID 144 (K): N 120.348 120.348 117.899 2.449 RESID 144 (K): HA 3.881 3.881 4.037 -0.156 RESID 144 (K): CA 60.123 60.123 59.268 0.855 RESID 144 (K): CB 31.882 31.882 32.106 -0.224 RESID 145 (E): N 119.220 119.220 117.962 1.258 RESID 145 (E): HA 4.183 4.183 4.179 0.004 RESID 145 (E): CA 59.178 59.178 58.603 0.575 RESID 145 (E): CB 29.071 29.071 29.830 -0.759 RESID 146 (E): N 121.420 121.420 120.866 0.554 RESID 146 (E): HA 4.277 4.277 4.091 0.186 RESID 146 (E): CA 59.118 59.118 59.469 -0.351 RESID 146 (E): CB 28.342 28.342 29.311 -0.969 RESID 147 (N): N 119.197 119.197 116.953 2.244 RESID 147 (N): HA 4.568 4.568 4.609 -0.041 RESID 147 (N): CA 54.151 54.151 55.638 -1.487 RESID 147 (N): CB 37.373 37.373 38.033 -0.660 RESID 148 (A): N 123.672 123.672 122.177 1.495 RESID 148 (A): HA 4.123 4.123 4.364 -0.241 RESID 148 (A): CA 55.133 55.133 54.589 0.544 RESID 148 (A): CB 17.607 17.607 18.408 -0.801 RESID 149 (A): N 119.979 119.979 121.131 -1.152 RESID 149 (A): HA 4.261 4.261 4.082 0.179 RESID 149 (A): CA 54.645 54.645 54.361 0.284 RESID 149 (A): CB 17.738 17.738 18.909 -1.171 RESID 150 (F): N 119.592 119.592 120.311 -0.719 RESID 150 (F): HA 4.224 4.224 4.152 0.072 RESID 150 (F): CA 61.008 61.008 61.777 -0.769 RESID 150 (F): CB 39.062 39.062 39.364 -0.302 RESID 151 (K): N 116.869 116.869 118.029 -1.160 RESID 151 (K): HA 3.906 3.906 4.344 -0.438 RESID 151 (K): CA 58.770 58.770 58.267 0.504 RESID 151 (K): CB 32.741 32.741 32.022 0.719 RESID 152 (E): N 115.868 115.868 120.458 -4.590 RESID 152 (E): HA 4.053 4.053 4.102 -0.049 RESID 152 (E): CA 58.656 58.656 59.045 -0.389 RESID 152 (E): CB 29.753 29.753 29.899 -0.146 RESID 153 (I): N 110.437 110.437 117.247 -6.810 RESID 153 (I): HA 4.176 4.176 3.992 0.184 RESID 153 (I): CA 61.034 61.034 62.630 -1.597 RESID 153 (I): CB 39.272 39.272 39.270 0.002 RESID 154 (H): N 117.779 117.779 117.242 0.537 RESID 154 (H): HA 5.174 5.174 4.936 0.238 RESID 154 (H): CA 51.616 51.616 52.839 -1.222 RESID 154 (H): CB 28.547 28.547 31.352 -2.805 N HA C CA CB H RESID 4 (E): 1.826 0.261 ----- -0.239 0.032 ----- RESID 5 (L): 2.724 0.278 ----- -0.790 0.065 ----- RESID 6 (T): -0.410 -0.049 ----- -0.327 0.041 ----- RESID 7 (T): -0.904 -0.348 ----- -0.601 -1.324 ----- RESID 8 (Q): -3.311 ----- ----- -0.891 ----- ----- RESID 9 (D): 0.383 -0.129 ----- -0.083 0.824 ----- RESID 10 (G): -3.529 ----- ----- -0.245 ----- ----- RESID 11 (E): -1.749 -0.192 ----- 0.118 1.487 ----- RESID 12 (D): 3.512 0.024 ----- 0.175 0.614 ----- RESID 13 (F): 5.460 -0.511 ----- 1.807 0.147 ----- RESID 14 (K): -0.650 0.217 ----- 2.057 0.526 ----- RESID 15 (S): -1.371 0.143 ----- -0.688 -0.471 ----- RESID 16 (F): 2.840 -0.029 ----- -0.224 -1.106 ----- RESID 17 (L): 2.011 -0.559 ----- -0.105 0.463 ----- RESID 18 (D): -3.338 -0.112 ----- -1.375 -0.581 ----- RESID 19 (K): 0.266 -0.306 ----- 0.116 -0.541 ----- RESID 20 (F): 0.179 -0.182 ----- 0.800 1.273 ----- RESID 21 (T): -7.392 0.032 ----- -2.062 ----- ----- RESID 22 (S): -2.522 -0.365 ----- 0.604 1.184 ----- RESID 23 (S): -2.396 -0.066 ----- -2.428 -1.052 ----- RESID 24 (A): 1.586 -0.133 ----- -0.682 0.510 ----- RESID 25 (A): -2.648 -0.016 ----- 0.618 -0.148 ----- RESID 26 (F): -0.752 -0.292 ----- -0.066 -0.284 ----- RESID 27 (Q): 0.362 -0.598 ----- 0.434 -0.990 ----- RESID 28 (Y): -4.040 0.211 ----- 2.595 0.392 ----- RESID 29 (T): -5.334 0.018 ----- 2.229 0.681 ----- RESID 30 (R): -1.630 0.914 ----- -1.811 4.593 ----- RESID 31 (V): 1.040 -0.330 ----- 1.106 -2.082 ----- RESID 32 (K): 0.379 -0.384 ----- -0.786 -2.206 ----- RESID 33 (F): 1.413 -0.451 ----- 0.386 0.438 ----- RESID 34 (P): ----- 0.176 ----- -1.381 0.515 ----- RESID 35 (L): 1.884 -0.348 ----- 1.327 -3.813 ----- RESID 36 (K): -1.627 -0.422 ----- 2.691 -0.634 ----- RESID 37 (T): 2.062 -0.043 ----- 0.878 ----- ----- RESID 38 (P): ----- 0.352 ----- -0.574 -0.392 ----- RESID 39 (I): 2.950 -0.181 ----- -0.878 ----- ----- RESID 40 (T): 9.499 0.917 ----- -0.348 2.477 ----- RESID 41 (L): 7.798 0.179 ----- 0.014 1.531 ----- RESID 42 (L): -0.162 0.152 ----- 0.160 3.310 ----- RESID 43 (A): -6.570 0.196 ----- -1.189 0.607 ----- RESID 44 (D): 0.219 0.050 ----- -0.436 -0.011 ----- RESID 45 (D): -3.614 -0.091 ----- 0.071 -1.098 ----- RESID 46 (G): -0.179 ----- ----- 0.459 ----- ----- RESID 47 (E): -1.780 0.086 ----- 0.519 2.543 ----- RESID 48 (T): -0.328 -0.062 ----- 0.184 -0.606 ----- RESID 49 (E): -4.577 0.437 ----- -1.782 2.353 ----- RESID 50 (K): -4.165 0.154 ----- -1.369 1.740 ----- RESID 51 (T): -6.409 1.028 ----- -1.911 1.405 ----- RESID 52 (F): 2.564 0.062 ----- -1.102 -0.075 ----- RESID 53 (P): ----- -0.100 ----- -0.594 -0.159 ----- RESID 54 (F): 4.916 0.315 ----- -2.704 -4.066 ----- RESID 55 (T): -4.016 0.398 ----- 1.089 -2.292 ----- RESID 56 (K): -0.601 -1.683 ----- 1.613 0.958 ----- RESID 57 (E): 1.880 0.166 ----- -1.728 -2.677 ----- RESID 58 (K): -2.801 -0.014 ----- -1.649 -1.232 ----- RESID 59 (W): -2.399 0.400 ----- -0.997 3.657 ----- RESID 60 (P): ----- -0.261 ----- -2.966 -1.981 ----- RESID 61 (L): -2.372 -0.358 ----- 0.339 -0.662 ----- RESID 62 (L): -2.934 0.235 ----- -0.161 3.413 ----- RESID 63 (D): -1.328 0.192 ----- -1.797 0.655 ----- RESID 64 (S): -0.664 -0.721 ----- 1.220 -1.117 ----- RESID 65 (E): -0.866 -0.326 ----- -0.136 -1.074 ----- RESID 66 (T): 0.955 -0.587 ----- 1.507 -1.349 ----- RESID 67 (M): -8.900 -0.185 ----- -1.968 -1.323 ----- RESID 68 (K): -2.071 -0.276 ----- 1.074 -0.181 ----- RESID 69 (E): 1.070 -0.405 ----- -0.045 -0.100 ----- RESID 70 (E): -2.198 0.052 ----- 0.717 -0.118 ----- RESID 71 (R): -1.095 0.494 ----- 0.396 -0.156 ----- RESID 72 (I): -2.985 0.194 ----- -0.820 1.653 ----- RESID 73 (T): -1.788 0.366 ----- -0.928 1.463 ----- RESID 74 (Q): 1.453 0.242 ----- -1.619 -0.066 ----- RESID 75 (E): 4.010 -0.365 ----- 2.028 -0.687 ----- RESID 76 (E): -3.063 -0.253 ----- 0.269 -1.195 ----- RESID 77 (G): 0.074 ----- ----- 0.306 ----- ----- RESID 78 (G): 1.096 ----- ----- 0.143 ----- ----- RESID 79 (I): -1.367 0.219 ----- -0.813 2.006 ----- RESID 80 (Y): 0.818 0.149 ----- -1.291 1.924 ----- RESID 81 (V): 0.806 -0.251 ----- 0.784 -1.615 ----- RESID 82 (S): 2.303 0.069 ----- -1.734 -0.250 ----- RESID 83 (K): -2.050 0.083 ----- 0.067 -0.259 ----- RESID 84 (F): 1.940 0.130 ----- 1.256 -1.491 ----- RESID 85 (T): 4.510 -0.029 ----- -1.173 -1.637 ----- RESID 86 (L): -1.350 -0.093 ----- 1.587 0.019 ----- RESID 87 (N): 6.818 0.351 ----- -0.725 -0.173 ----- RESID 88 (E): -2.226 0.398 ----- -1.631 -0.342 ----- RESID 89 (P): ----- 0.007 ----- 0.614 0.178 ----- RESID 90 (K): -8.263 0.243 ----- -0.871 -0.002 ----- RESID 91 (H): 0.014 0.427 ----- -1.137 0.809 ----- RESID 92 (K): -4.208 0.284 ----- -0.642 1.927 ----- RESID 93 (I): -1.712 0.947 ----- 0.364 0.501 ----- RESID 94 (F): -0.892 -0.445 ----- 0.228 ----- ----- RESID 95 (E): 0.010 0.463 ----- 1.076 1.760 ----- RESID 96 (A): 1.912 0.290 ----- -1.105 2.332 ----- RESID 97 (G): -3.936 ----- ----- 0.182 ----- ----- RESID 98 (Y): -1.301 0.439 ----- 1.464 0.045 ----- RESID 99 (E): -3.394 -0.047 ----- -0.280 0.508 ----- RESID 100 (E): 1.957 -0.444 ----- 1.370 -2.307 ----- RESID 101 (S): -3.477 0.255 ----- -1.350 -0.290 ----- RESID 102 (E): -0.540 0.057 ----- -0.493 -0.102 ----- RESID 103 (V): 1.827 0.217 ----- -0.028 0.098 ----- RESID 104 (D): 1.355 -0.140 ----- 0.324 -1.323 ----- RESID 105 (L): 1.243 -0.017 ----- -0.272 -0.085 ----- RESID 106 (R): 2.630 0.585 ----- 0.382 -0.636 ----- RESID 107 (V): 7.289 0.075 ----- 1.241 -1.262 ----- RESID 108 (E): 4.801 0.343 ----- 0.616 -1.235 ----- RESID 109 (F): 4.245 0.602 ----- -0.558 0.698 ----- RESID 110 (E): 0.110 -0.209 ----- 0.820 1.630 ----- RESID 111 (L): 2.638 0.058 ----- -2.048 -1.407 ----- RESID 112 (Q): 0.699 0.187 ----- 1.967 -0.995 ----- RESID 113 (A): -5.230 0.016 ----- 0.313 -0.054 ----- RESID 114 (D): -2.480 -0.152 ----- -1.501 -2.252 ----- RESID 115 (G): -0.110 ----- ----- 0.783 ----- ----- RESID 116 (K): -0.474 -0.399 ----- -0.084 0.390 ----- RESID 117 (W): -2.768 ----- ----- -1.212 ----- ----- RESID 118 (Y): -6.524 0.447 ----- -0.573 1.333 ----- RESID 119 (V): -2.086 0.001 ----- -1.321 ----- ----- RESID 120 (V): 0.379 0.211 ----- -1.250 -0.334 ----- RESID 121 (D): -2.367 0.335 ----- -0.591 -1.239 ----- RESID 122 (C): -0.790 0.852 ----- 0.633 2.893 ----- RESID 123 (Y): 3.685 0.603 ----- -3.197 2.585 ----- RESID 124 (T): -0.999 0.150 ----- -2.501 -2.274 ----- RESID 125 (G): 0.822 ----- ----- -0.524 ----- ----- RESID 126 (W): -0.838 -0.023 ----- 1.978 -0.022 ----- RESID 127 (Y): -0.871 0.179 ----- -3.949 -0.185 ----- RESID 128 (G): -1.942 ----- ----- -0.614 ----- ----- RESID 129 (Y): -3.911 0.459 ----- 0.070 2.180 ----- RESID 130 (D): -3.064 -0.297 ----- -1.582 -4.115 ----- RESID 131 (L): 7.859 -0.490 ----- 1.498 -0.041 ----- RESID 132 (P): ----- -0.269 ----- 65.815 -1.750 ----- RESID 133 (I): 3.782 -0.108 ----- 1.031 -0.278 ----- RESID 134 (G): -0.127 ----- ----- -0.362 ----- ----- RESID 135 (E): -5.781 0.520 ----- -2.119 1.111 ----- RESID 136 (L): 2.223 0.133 ----- 0.909 -0.929 ----- RESID 137 (K): 0.649 0.065 ----- 0.856 -0.686 ----- RESID 138 (Q): -0.066 0.010 ----- -0.714 0.275 ----- RESID 139 (T): 2.465 0.602 ----- 1.989 -0.241 ----- RESID 140 (I): -2.710 -0.289 ----- 1.350 1.177 ----- RESID 141 (Q): -0.325 0.107 ----- -0.337 -0.780 ----- RESID 142 (N): 1.826 -0.026 ----- 0.012 -0.125 ----- RESID 143 (V): 3.862 -0.573 ----- 0.178 -0.261 ----- RESID 144 (K): 2.449 -0.156 ----- 0.855 -0.224 ----- RESID 145 (E): 1.258 0.004 ----- 0.575 -0.759 ----- RESID 146 (E): 0.554 0.186 ----- -0.351 -0.969 ----- RESID 147 (N): 2.244 -0.041 ----- -1.487 -0.660 ----- RESID 148 (A): 1.495 -0.241 ----- 0.544 -0.801 ----- RESID 149 (A): -1.152 0.179 ----- 0.284 -1.171 ----- RESID 150 (F): -0.719 0.072 ----- -0.769 -0.302 ----- RESID 151 (K): -1.160 -0.438 ----- 0.504 0.719 ----- RESID 152 (E): -4.590 -0.049 ----- -0.389 -0.146 ----- RESID 153 (I): -6.810 0.184 ----- -1.597 0.002 ----- RESID 154 (H): 0.537 0.238 ----- -1.222 -2.805 ----- DATA CS_STAT_INFO N RMS: 3.180 ppm Count: 146 Average Difference: 0.380 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 150 Average Difference: -0.043 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.475 ppm Count: 152 Average Difference: -0.242 +/- 5.488 ppm DATA CS_STAT_INFO CB RMS: 1.457 ppm Count: 136 Average Difference: 0.061 +/- 1.461 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 3 (S): N 114.847 114.847 114.380 0.467 RESID 3 (S): HA 4.463 4.463 4.823 -0.360 RESID 3 (S): CA 58.340 58.340 57.432 0.908 RESID 3 (S): CB 63.457 63.457 65.930 -2.473 RESID 4 (E): N 121.498 121.498 120.564 0.934 RESID 4 (E): HA 4.332 4.332 4.755 -0.423 RESID 4 (E): CA 56.443 56.443 55.998 0.445 RESID 4 (E): CB 29.966 29.966 30.760 -0.794 RESID 5 (L): N 121.589 121.589 121.950 -0.361 RESID 5 (L): HA 4.437 4.437 4.655 -0.218 RESID 5 (L): CA 55.019 55.019 55.659 -0.640 RESID 5 (L): CB 42.243 42.243 43.645 -1.402 RESID 6 (T): N 113.708 113.708 112.406 1.302 RESID 6 (T): HA 4.470 4.470 4.124 0.346 RESID 6 (T): CA 61.409 61.409 62.539 -1.130 RESID 6 (T): CB 69.544 69.544 68.781 0.763 RESID 7 (T): N 114.945 114.945 113.206 1.739 RESID 7 (T): HA 4.415 4.415 3.820 0.595 RESID 7 (T): CA 61.435 61.435 63.505 -2.070 RESID 7 (T): CB 69.506 69.506 68.455 1.051 RESID 8 (Q): N 121.368 121.368 120.383 0.985 RESID 8 (Q): CA 55.684 55.684 55.397 0.287 RESID 9 (D): N 120.595 120.595 129.463 -8.868 RESID 9 (D): HA 4.647 4.647 4.613 0.034 RESID 9 (D): CA 54.115 54.115 52.880 1.235 RESID 9 (D): CB 41.328 41.328 40.413 0.914 RESID 10 (G): N 106.984 106.984 105.581 1.403 RESID 10 (G): CA 44.495 44.495 44.251 0.244 RESID 11 (E): N 120.879 120.879 121.769 -0.890 RESID 11 (E): HA 4.189 4.189 4.348 -0.159 RESID 11 (E): CA 56.510 56.510 56.659 -0.149 RESID 11 (E): CB 33.069 33.069 31.620 1.449 RESID 12 (D): N 126.686 126.686 121.402 5.284 RESID 12 (D): HA 4.750 4.750 4.825 -0.075 RESID 12 (D): CA 54.347 54.347 54.120 0.227 RESID 12 (D): CB 42.771 42.771 42.025 0.746 RESID 13 (F): N 128.055 128.055 121.764 6.291 RESID 13 (F): HA 3.412 3.412 3.789 -0.377 RESID 13 (F): CA 62.551 62.551 60.958 1.593 RESID 13 (F): CB 38.833 38.833 39.386 -0.553 RESID 14 (K): N 117.498 117.498 116.786 0.712 RESID 14 (K): HA 3.581 3.581 3.298 0.283 RESID 14 (K): CA 59.461 59.461 58.451 1.010 RESID 14 (K): CB 31.344 31.344 31.413 -0.069 RESID 15 (S): N 113.775 113.775 114.640 -0.865 RESID 15 (S): HA 4.167 4.167 4.165 0.002 RESID 15 (S): CA 61.099 61.099 61.566 -0.467 RESID 15 (S): CB 62.428 62.428 63.164 -0.736 RESID 16 (F): N 122.292 122.292 118.450 3.842 RESID 16 (F): HA 4.290 4.290 4.552 -0.262 RESID 16 (F): CA 59.773 59.773 59.273 0.500 RESID 16 (F): CB 37.175 37.175 38.544 -1.369 RESID 17 (L): N 122.472 122.472 120.496 1.976 RESID 17 (L): HA 2.850 2.850 3.332 -0.482 RESID 17 (L): CA 56.619 56.619 56.592 0.027 RESID 17 (L): CB 40.462 40.462 39.650 0.812 RESID 18 (D): N 117.331 117.331 119.104 -1.773 RESID 18 (D): HA 4.115 4.115 4.166 -0.051 RESID 18 (D): CA 56.395 56.395 57.602 -1.207 RESID 18 (D): CB 40.353 40.353 40.674 -0.321 RESID 19 (K): N 120.032 120.032 117.951 2.081 RESID 19 (K): HA 3.677 3.677 3.863 -0.186 RESID 19 (K): CA 59.067 59.067 59.095 -0.028 RESID 19 (K): CB 31.936 31.936 31.692 0.244 RESID 20 (F): N 119.607 119.607 118.881 0.726 RESID 20 (F): HA 4.109 4.109 4.300 -0.191 RESID 20 (F): CA 62.090 62.090 60.792 1.298 RESID 20 (F): CB 40.469 40.469 39.261 1.208 RESID 21 (T): N 101.473 101.473 109.487 -8.014 RESID 21 (T): HA 4.259 4.259 4.199 0.060 RESID 21 (T): CA 61.774 61.774 64.185 -2.411 RESID 22 (S): N 111.453 111.453 115.966 -4.513 RESID 22 (S): HA 4.165 4.165 4.194 -0.029 RESID 22 (S): CA 58.215 58.215 59.934 -1.719 RESID 22 (S): CB 64.570 64.570 63.889 0.681 RESID 23 (S): N 114.184 114.184 115.873 -1.689 RESID 23 (S): HA 4.764 4.764 4.927 -0.163 RESID 23 (S): CA 55.669 55.669 58.316 -2.647 RESID 23 (S): CB 64.011 64.011 65.004 -0.993 RESID 24 (A): N 133.370 133.370 130.202 3.168 RESID 24 (A): HA 3.956 3.956 3.961 -0.005 RESID 24 (A): CA 55.106 55.106 55.942 -0.836 RESID 24 (A): CB 19.835 19.835 19.288 0.547 RESID 25 (A): N 117.430 117.430 120.561 -3.131 RESID 25 (A): HA 4.317 4.317 4.351 -0.034 RESID 25 (A): CA 55.201 55.201 54.503 0.698 RESID 25 (A): CB 18.349 18.349 18.323 0.026 RESID 26 (F): N 116.042 116.042 116.863 -0.821 RESID 26 (F): HA 4.310 4.310 4.463 -0.153 RESID 26 (F): CA 60.759 60.759 61.378 -0.619 RESID 26 (F): CB 39.310 39.310 39.483 -0.173 RESID 27 (Q): N 121.820 121.820 118.871 2.949 RESID 27 (Q): HA 3.391 3.391 3.960 -0.569 RESID 27 (Q): CA 60.094 60.094 58.802 1.292 RESID 27 (Q): CB 27.457 27.457 28.013 -0.556 RESID 28 (Y): N 111.517 111.517 114.841 -3.324 RESID 28 (Y): HA 4.130 4.130 4.199 -0.069 RESID 28 (Y): CA 62.357 62.357 58.859 3.498 RESID 28 (Y): CB 38.568 38.568 38.160 0.408 RESID 29 (T): N 106.324 106.324 112.662 -6.338 RESID 29 (T): HA 4.489 4.489 4.598 -0.109 RESID 29 (T): CA 63.765 63.765 62.324 1.441 RESID 29 (T): CB 69.568 69.568 69.032 0.536 RESID 30 (R): N 117.696 117.696 121.381 -3.685 RESID 30 (R): HA 4.701 4.701 4.023 0.678 RESID 30 (R): CA 52.760 52.760 55.672 -2.912 RESID 30 (R): CB 35.047 35.047 31.852 3.195 RESID 31 (V): N 119.395 119.395 118.771 0.624 RESID 31 (V): HA 4.230 4.230 4.630 -0.400 RESID 31 (V): CA 61.191 61.191 60.559 0.632 RESID 31 (V): CB 32.173 32.173 34.686 -2.513 RESID 32 (K): N 126.124 126.124 127.933 -1.809 RESID 32 (K): HA 4.184 4.184 4.624 -0.440 RESID 32 (K): CA 53.958 53.958 54.550 -0.592 RESID 32 (K): CB 31.112 31.112 34.365 -3.253 RESID 33 (F): N 119.303 119.303 118.187 1.116 RESID 33 (F): HA 4.514 4.514 5.037 -0.523 RESID 33 (F): CA 56.272 56.272 55.496 0.776 RESID 33 (F): CB 40.378 40.378 41.108 -0.731 RESID 34 (P): HA 4.968 4.968 4.950 0.018 RESID 34 (P): CA 61.633 61.633 63.023 -1.390 RESID 34 (P): CB 33.732 33.732 32.624 1.108 RESID 35 (L): N 120.016 120.016 119.539 0.477 RESID 35 (L): HA 4.222 4.222 4.286 -0.064 RESID 35 (L): CA 54.840 54.840 53.881 0.959 RESID 35 (L): CB 41.244 41.244 42.557 -1.313 RESID 36 (K): N 117.066 117.066 119.075 -2.009 RESID 36 (K): HA 3.975 3.975 4.371 -0.396 RESID 36 (K): CA 60.247 60.247 57.314 2.933 RESID 36 (K): CB 32.832 32.832 33.095 -0.263 RESID 37 (T): N 117.574 117.574 116.072 1.502 RESID 37 (T): HA 4.797 4.797 4.789 0.008 RESID 37 (T): CA 60.396 60.396 59.571 0.825 RESID 38 (P): HA 5.019 5.019 4.899 0.120 RESID 38 (P): CA 61.923 61.923 62.435 -0.512 RESID 38 (P): CB 32.631 32.631 33.219 -0.588 RESID 39 (I): N 119.949 119.949 118.352 1.597 RESID 39 (I): HA 4.239 4.239 4.042 0.197 RESID 39 (I): CA 62.133 62.133 62.498 -0.365 RESID 40 (T): N 123.962 123.962 111.976 11.986 RESID 40 (T): HA 5.057 5.057 4.123 0.934 RESID 40 (T): CA 62.262 62.262 62.501 -0.239 RESID 40 (T): CB 69.891 69.891 67.923 1.968 RESID 41 (L): N 125.633 125.633 118.072 7.561 RESID 41 (L): HA 5.102 5.102 4.644 0.458 RESID 41 (L): CA 52.638 52.638 51.697 0.941 RESID 41 (L): CB 45.180 45.180 43.306 1.874 RESID 42 (L): N 120.788 120.788 121.691 -0.903 RESID 42 (L): HA 4.748 4.748 4.460 0.288 RESID 42 (L): CA 53.724 53.724 54.205 -0.481 RESID 42 (L): CB 44.384 44.384 41.395 2.989 RESID 43 (A): N 123.073 123.073 129.551 -6.478 RESID 43 (A): HA 4.430 4.430 4.203 0.227 RESID 43 (A): CA 51.288 51.288 52.371 -1.083 RESID 43 (A): CB 20.014 20.014 19.573 0.441 RESID 44 (D): N 118.196 118.196 118.297 -0.101 RESID 44 (D): HA 4.426 4.426 4.422 0.004 RESID 44 (D): CA 56.028 56.028 56.287 -0.259 RESID 44 (D): CB 40.210 40.210 40.816 -0.606 RESID 45 (D): N 115.018 115.018 117.522 -2.504 RESID 45 (D): HA 4.469 4.469 4.443 0.026 RESID 45 (D): CA 53.794 53.794 54.330 -0.536 RESID 45 (D): CB 39.864 39.864 41.019 -1.155 RESID 46 (G): N 107.499 107.499 107.068 0.431 RESID 46 (G): CA 45.914 45.914 45.650 0.265 RESID 47 (E): N 117.331 117.331 116.771 0.560 RESID 47 (E): HA 4.531 4.531 4.461 0.070 RESID 47 (E): CA 56.938 56.938 56.250 0.688 RESID 47 (E): CB 33.133 33.133 30.466 2.667 RESID 48 (T): N 118.462 118.462 118.854 -0.392 RESID 48 (T): HA 4.243 4.243 4.271 -0.028 RESID 48 (T): CA 62.834 62.834 63.020 -0.186 RESID 48 (T): CB 68.649 68.649 69.288 -0.639 RESID 49 (E): N 123.834 123.834 127.799 -3.965 RESID 49 (E): HA 4.945 4.945 4.510 0.435 RESID 49 (E): CA 55.358 55.358 56.603 -1.245 RESID 49 (E): CB 31.395 31.395 29.809 1.586 RESID 50 (K): N 122.868 122.868 127.850 -4.982 RESID 50 (K): HA 4.641 4.641 4.760 -0.119 RESID 50 (K): CA 54.111 54.111 54.873 -0.762 RESID 50 (K): CB 35.312 35.312 34.558 0.754 RESID 51 (T): N 111.386 111.386 116.298 -4.912 RESID 51 (T): HA 5.619 5.619 4.460 1.159 RESID 51 (T): CA 58.980 58.980 62.630 -3.650 RESID 51 (T): CB 71.277 71.277 69.451 1.826 RESID 52 (F): N 120.631 120.631 120.355 0.276 RESID 52 (F): HA 4.963 4.963 4.804 0.159 RESID 52 (F): CA 54.129 54.129 55.059 -0.929 RESID 52 (F): CB 41.049 41.049 42.288 -1.240 RESID 53 (P): HA 4.448 4.448 4.186 0.262 RESID 53 (P): CA 62.489 62.489 62.470 0.019 RESID 53 (P): CB 32.240 32.240 31.899 0.341 RESID 54 (F): N 128.034 128.034 117.893 10.141 RESID 54 (F): HA 4.828 4.828 4.967 -0.139 RESID 54 (F): CA 55.509 55.509 54.094 1.415 RESID 54 (F): CB 37.028 37.028 37.252 -0.223 RESID 55 (T): N 111.757 111.757 112.279 -0.522 RESID 55 (T): HA 4.413 4.413 4.329 0.084 RESID 55 (T): CA 60.578 60.578 60.422 0.156 RESID 55 (T): CB 69.447 69.447 70.409 -0.962 RESID 56 (K): N 118.734 118.734 121.228 -2.494 RESID 56 (K): HA 2.482 2.482 4.252 -1.770 RESID 56 (K): CA 59.381 59.381 59.730 -0.349 RESID 56 (K): CB 33.250 33.250 32.050 1.200 RESID 57 (E): N 119.675 119.675 117.613 2.062 RESID 57 (E): HA 4.269 4.269 4.171 0.098 RESID 57 (E): CA 57.152 57.152 58.278 -1.126 RESID 57 (E): CB 26.950 26.950 28.953 -2.002 RESID 58 (K): N 114.700 114.700 116.352 -1.652 RESID 58 (K): HA 4.312 4.312 4.410 -0.098 RESID 58 (K): CA 55.595 55.595 55.016 0.579 RESID 58 (K): CB 32.011 32.011 32.205 -0.194 RESID 59 (W): N 118.204 118.204 125.183 -6.979 RESID 59 (W): HA 5.099 5.099 5.070 0.029 RESID 59 (W): CA 55.577 55.577 55.002 0.575 RESID 59 (W): CB 32.037 32.037 29.925 2.112 RESID 60 (P): HA 4.263 4.263 4.434 -0.171 RESID 60 (P): CA 59.721 59.721 62.738 -3.017 RESID 60 (P): CB 29.849 29.849 32.541 -2.692 RESID 61 (L): N 123.758 123.758 120.202 3.556 RESID 61 (L): HA 3.639 3.639 4.199 -0.560 RESID 61 (L): CA 54.875 54.875 54.475 0.400 RESID 61 (L): CB 40.815 40.815 42.507 -1.692 RESID 62 (L): N 124.052 124.052 118.108 5.944 RESID 62 (L): HA 4.355 4.355 4.574 -0.219 RESID 62 (L): CA 53.992 53.992 53.355 0.637 RESID 62 (L): CB 44.686 44.686 45.761 -1.075 RESID 63 (D): N 117.271 117.271 119.691 -2.420 RESID 63 (D): HA 5.033 5.033 5.312 -0.279 RESID 63 (D): CA 51.101 51.101 53.087 -1.986 RESID 63 (D): CB 43.345 43.345 43.192 0.153 RESID 64 (S): N 112.856 112.856 115.235 -2.379 RESID 64 (S): HA 3.865 3.865 4.154 -0.289 RESID 64 (S): CA 60.910 60.910 61.495 -0.585 RESID 64 (S): CB 62.378 62.378 63.203 -0.825 RESID 65 (E): N 120.070 120.070 119.637 0.433 RESID 65 (E): HA 4.018 4.018 4.190 -0.172 RESID 65 (E): CA 58.343 58.343 59.177 -0.834 RESID 65 (E): CB 28.887 28.887 29.051 -0.164 RESID 66 (T): N 115.852 115.852 113.122 2.730 RESID 66 (T): HA 3.991 3.991 4.349 -0.358 RESID 66 (T): CA 65.804 65.804 64.340 1.464 RESID 66 (T): CB 68.451 68.451 68.209 0.242 RESID 67 (M): N 113.585 113.585 119.899 -6.314 RESID 67 (M): HA 4.267 4.267 3.900 0.367 RESID 67 (M): CA 52.135 52.135 54.148 -2.013 RESID 67 (M): CB 28.963 28.963 34.501 -5.538 RESID 68 (K): N 118.462 118.462 122.767 -4.305 RESID 68 (K): HA 4.370 4.370 4.500 -0.130 RESID 68 (K): CA 55.482 55.482 55.380 0.102 RESID 68 (K): CB 34.179 34.179 32.880 1.298 RESID 69 (E): N 121.700 121.700 124.487 -2.787 RESID 69 (E): HA 4.524 4.524 4.117 0.407 RESID 69 (E): CA 55.942 55.942 56.850 -0.908 RESID 69 (E): CB 30.424 30.424 28.901 1.523 RESID 70 (E): N 123.445 123.445 125.417 -1.972 RESID 70 (E): HA 4.697 4.697 4.587 0.110 RESID 70 (E): CA 55.473 55.473 54.679 0.793 RESID 70 (E): CB 33.162 33.162 32.913 0.249 RESID 71 (R): N 122.150 122.150 121.483 0.667 RESID 71 (R): HA 5.151 5.151 4.995 0.156 RESID 71 (R): CA 55.448 55.448 54.743 0.705 RESID 71 (R): CB 31.703 31.703 30.850 0.853 RESID 72 (I): N 125.686 125.686 125.073 0.613 RESID 72 (I): HA 4.596 4.596 4.097 0.499 RESID 72 (I): CA 59.512 59.512 61.494 -1.982 RESID 72 (I): CB 41.095 41.095 39.329 1.766 RESID 73 (T): N 121.600 121.600 122.499 -0.899 RESID 73 (T): HA 4.603 4.603 4.514 0.089 RESID 73 (T): CA 61.937 61.937 60.889 1.048 RESID 73 (T): CB 68.669 68.669 68.485 0.184 RESID 74 (Q): N 124.607 124.607 126.407 -1.800 RESID 74 (Q): HA 4.581 4.581 4.648 -0.067 RESID 74 (Q): CA 54.689 54.689 54.510 0.179 RESID 74 (Q): CB 29.490 29.490 30.254 -0.764 RESID 75 (E): N 122.962 122.962 118.918 4.044 RESID 75 (E): HA 4.059 4.059 4.491 -0.432 RESID 75 (E): CA 58.845 58.845 56.759 2.086 RESID 75 (E): CB 29.573 29.573 30.377 -0.804 RESID 76 (E): N 115.466 115.466 118.942 -3.476 RESID 76 (E): HA 4.308 4.308 4.454 -0.146 RESID 76 (E): CA 56.777 56.777 56.566 0.211 RESID 76 (E): CB 29.072 29.072 30.295 -1.223 RESID 77 (G): N 106.771 106.771 108.503 -1.732 RESID 77 (G): CA 45.014 45.014 45.290 -0.276 RESID 78 (G): N 108.535 108.535 107.376 1.159 RESID 78 (G): CA 44.707 44.707 45.044 -0.337 RESID 79 (I): N 121.066 121.066 121.736 -0.670 RESID 79 (I): HA 4.807 4.807 4.508 0.299 RESID 79 (I): CA 60.343 60.343 61.201 -0.858 RESID 79 (I): CB 39.220 39.220 37.811 1.409 RESID 80 (Y): N 130.709 130.709 129.468 1.241 RESID 80 (Y): HA 4.264 4.264 3.598 0.666 RESID 80 (Y): CA 58.161 58.161 55.829 2.332 RESID 80 (Y): CB 40.621 40.621 38.188 2.433 RESID 81 (V): N 126.965 126.965 128.570 -1.605 RESID 81 (V): HA 4.854 4.854 4.419 0.435 RESID 81 (V): CA 60.457 60.457 61.295 -0.838 RESID 81 (V): CB 35.004 35.004 34.130 0.874 RESID 82 (S): N 120.914 120.914 122.527 -1.613 RESID 82 (S): HA 5.185 5.185 4.988 0.197 RESID 82 (S): CA 55.260 55.260 56.349 -1.089 RESID 82 (S): CB 64.785 64.785 64.274 0.511 RESID 83 (K): N 119.415 119.415 122.545 -3.130 RESID 83 (K): HA 4.778 4.778 4.575 0.203 RESID 83 (K): CA 54.759 54.759 54.432 0.327 RESID 83 (K): CB 35.514 35.514 36.284 -0.770 RESID 84 (F): N 119.220 119.220 118.916 0.304 RESID 84 (F): HA 5.441 5.441 4.663 0.778 RESID 84 (F): CA 58.414 58.414 57.890 0.524 RESID 84 (F): CB 37.523 37.523 38.715 -1.192 RESID 85 (T): N 119.257 119.257 111.255 8.002 RESID 85 (T): HA 4.057 4.057 4.370 -0.313 RESID 85 (T): CA 62.660 62.660 62.274 0.386 RESID 85 (T): CB 67.698 67.698 69.544 -1.846 RESID 86 (L): N 121.612 121.612 122.367 -0.755 RESID 86 (L): HA 4.598 4.598 4.661 -0.063 RESID 86 (L): CA 55.245 55.245 54.636 0.609 RESID 86 (L): CB 44.657 44.657 45.468 -0.810 RESID 87 (N): N 127.684 127.684 120.796 6.888 RESID 87 (N): HA 5.011 5.011 4.784 0.227 RESID 87 (N): CA 51.299 51.299 52.782 -1.483 RESID 87 (N): CB 38.595 38.595 38.344 0.251 RESID 88 (E): N 120.509 120.509 122.114 -1.605 RESID 88 (E): HA 4.857 4.857 4.714 0.143 RESID 88 (E): CA 54.382 54.382 54.260 0.122 RESID 88 (E): CB 29.808 29.808 30.567 -0.759 RESID 89 (P): HA 4.381 4.381 4.415 -0.034 RESID 89 (P): CA 65.898 65.898 64.774 1.124 RESID 89 (P): CB 32.351 32.351 32.147 0.204 RESID 90 (K): N 107.288 107.288 115.579 -8.291 RESID 90 (K): HA 4.684 4.684 4.818 -0.134 RESID 90 (K): CA 54.979 54.979 55.531 -0.551 RESID 90 (K): CB 32.994 32.994 34.051 -1.057 RESID 91 (H): N 119.523 119.523 118.588 0.935 RESID 91 (H): HA 5.777 5.777 5.784 -0.007 RESID 91 (H): CA 53.705 53.705 54.226 -0.521 RESID 91 (H): CB 32.194 32.194 33.016 -0.821 RESID 92 (K): N 122.527 122.527 122.959 -0.432 RESID 92 (K): HA 5.129 5.129 4.766 0.363 RESID 92 (K): CA 54.291 54.291 55.404 -1.113 RESID 92 (K): CB 37.479 37.479 37.220 0.259 RESID 93 (I): N 121.564 121.564 120.827 0.737 RESID 93 (I): HA 5.310 5.310 4.688 0.622 RESID 93 (I): CA 61.137 61.137 60.555 0.582 RESID 93 (I): CB 41.088 41.088 41.596 -0.508 RESID 94 (F): N 128.955 128.955 128.420 0.535 RESID 94 (F): HA 4.900 4.900 5.019 -0.119 RESID 94 (F): CA 55.843 55.843 56.860 -1.017 RESID 95 (E): N 124.809 124.809 127.725 -2.916 RESID 95 (E): HA 5.418 5.418 4.986 0.432 RESID 95 (E): CA 54.481 54.481 54.618 -0.137 RESID 95 (E): CB 35.160 35.160 33.706 1.454 RESID 96 (A): N 123.759 123.759 127.018 -3.259 RESID 96 (A): HA 5.379 5.379 5.268 0.111 RESID 96 (A): CA 49.541 49.541 50.514 -0.973 RESID 96 (A): CB 23.830 23.830 21.827 2.003 RESID 97 (G): N 106.592 106.592 111.011 -4.419 RESID 97 (G): CA 45.435 45.435 45.266 0.169 RESID 98 (Y): N 119.250 119.250 119.061 0.189 RESID 98 (Y): HA 4.818 4.818 4.987 -0.169 RESID 98 (Y): CA 59.387 59.387 58.390 0.997 RESID 98 (Y): CB 38.122 38.122 40.541 -2.419 RESID 99 (E): N 123.080 123.080 123.720 -0.640 RESID 99 (E): HA 4.009 4.009 4.145 -0.136 RESID 99 (E): CA 58.409 58.409 59.044 -0.635 RESID 99 (E): CB 30.254 30.254 29.945 0.309 RESID 100 (E): N 116.459 116.459 117.281 -0.822 RESID 100 (E): HA 4.036 4.036 4.385 -0.349 RESID 100 (E): CA 57.404 57.404 56.879 0.525 RESID 100 (E): CB 27.576 27.576 30.127 -2.551 RESID 101 (S): N 113.069 113.069 114.498 -1.429 RESID 101 (S): HA 4.839 4.839 4.699 0.140 RESID 101 (S): CA 56.024 56.024 57.455 -1.431 RESID 101 (S): CB 64.806 64.806 64.990 -0.184 RESID 102 (E): N 120.439 120.439 120.338 0.101 RESID 102 (E): HA 4.389 4.389 4.532 -0.143 RESID 102 (E): CA 55.804 55.804 55.569 0.235 RESID 102 (E): CB 29.985 29.985 30.372 -0.387 RESID 103 (V): N 118.899 118.899 114.964 3.935 RESID 103 (V): HA 4.086 4.086 4.116 -0.030 RESID 103 (V): CA 62.699 62.699 63.041 -0.342 RESID 103 (V): CB 32.261 32.261 32.080 0.181 RESID 104 (D): N 120.965 120.965 121.456 -0.491 RESID 104 (D): HA 5.003 5.003 4.925 0.078 RESID 104 (D): CA 54.914 54.914 54.233 0.681 RESID 104 (D): CB 42.791 42.791 43.683 -0.892 RESID 105 (L): N 120.365 120.365 118.578 1.787 RESID 105 (L): HA 5.295 5.295 5.234 0.061 RESID 105 (L): CA 54.431 54.431 54.769 -0.338 RESID 105 (L): CB 46.001 46.001 45.146 0.855 RESID 106 (R): N 126.289 126.289 124.953 1.336 RESID 106 (R): HA 5.825 5.825 5.438 0.387 RESID 106 (R): CA 54.672 54.672 54.345 0.327 RESID 106 (R): CB 33.920 33.920 33.956 -0.036 RESID 107 (V): N 126.145 126.145 117.485 8.660 RESID 107 (V): HA 4.679 4.679 4.566 0.113 RESID 107 (V): CA 61.671 61.671 59.929 1.742 RESID 107 (V): CB 35.350 35.350 35.837 -0.487 RESID 108 (E): N 127.093 127.093 118.421 8.672 RESID 108 (E): HA 5.267 5.267 4.957 0.310 RESID 108 (E): CA 54.761 54.761 54.840 -0.079 RESID 108 (E): CB 32.567 32.567 34.420 -1.853 RESID 109 (F): N 124.592 124.592 119.838 4.754 RESID 109 (F): HA 6.028 6.028 5.346 0.682 RESID 109 (F): CA 55.945 55.945 57.206 -1.261 RESID 109 (F): CB 43.099 43.099 42.224 0.875 RESID 110 (E): N 122.143 122.143 122.123 0.020 RESID 110 (E): HA 5.193 5.193 5.434 -0.241 RESID 110 (E): CA 55.443 55.443 54.371 1.072 RESID 110 (E): CB 35.816 35.816 34.215 1.601 RESID 111 (L): N 129.616 129.616 125.427 4.189 RESID 111 (L): HA 3.808 3.808 3.911 -0.103 RESID 111 (L): CA 53.470 53.470 55.024 -1.554 RESID 111 (L): CB 40.400 40.400 41.741 -1.341 RESID 112 (Q): N 124.742 124.742 124.960 -0.218 RESID 112 (Q): HA 4.439 4.439 4.212 0.227 RESID 112 (Q): CA 55.802 55.802 54.529 1.273 RESID 112 (Q): CB 28.753 28.753 29.879 -1.126 RESID 113 (A): N 121.195 121.195 124.927 -3.732 RESID 113 (A): HA 4.048 4.048 3.964 0.084 RESID 113 (A): CA 54.518 54.518 54.223 0.295 RESID 113 (A): CB 18.199 18.199 18.422 -0.223 RESID 114 (D): N 114.525 114.525 117.306 -2.781 RESID 114 (D): HA 4.399 4.399 4.459 -0.060 RESID 114 (D): CA 52.908 52.908 53.860 -0.952 RESID 114 (D): CB 39.058 39.058 40.734 -1.676 RESID 115 (G): N 107.526 107.526 106.215 1.311 RESID 115 (G): CA 45.784 45.784 45.562 0.222 RESID 116 (K): N 118.818 118.818 118.848 -0.030 RESID 116 (K): HA 4.450 4.450 4.642 -0.192 RESID 116 (K): CA 54.171 54.171 54.017 0.154 RESID 116 (K): CB 35.039 35.039 35.881 -0.842 RESID 117 (W): N 118.939 118.939 121.726 -2.787 RESID 117 (W): CA 56.956 56.956 57.356 -0.400 RESID 118 (Y): N 112.644 112.644 117.659 -5.015 RESID 118 (Y): HA 5.277 5.277 5.031 0.246 RESID 118 (Y): CA 56.219 56.219 56.880 -0.661 RESID 118 (Y): CB 43.282 43.282 42.463 0.819 RESID 119 (V): N 119.842 119.842 121.203 -1.361 RESID 119 (V): HA 4.515 4.515 4.368 0.147 RESID 119 (V): CA 62.442 62.442 63.324 -0.882 RESID 120 (V): N 114.552 114.552 115.768 -1.216 RESID 120 (V): HA 4.738 4.738 4.479 0.259 RESID 120 (V): CA 59.595 59.595 60.501 -0.906 RESID 120 (V): CB 32.852 32.852 33.581 -0.729 RESID 121 (D): N 118.234 118.234 119.217 -0.983 RESID 121 (D): HA 5.263 5.263 4.997 0.266 RESID 121 (D): CA 53.663 53.663 53.730 -0.067 RESID 121 (D): CB 43.887 43.887 44.873 -0.986 RESID 122 (C): N 121.036 121.036 120.640 0.396 RESID 122 (C): HA 5.571 5.571 5.047 0.524 RESID 122 (C): CA 57.052 57.052 58.443 -1.391 RESID 122 (C): CB 30.834 30.834 29.995 0.839 RESID 123 (Y): N 127.672 127.672 128.883 -1.211 RESID 123 (Y): HA 5.010 5.010 4.905 0.105 RESID 123 (Y): CA 57.169 57.169 57.721 -0.552 RESID 123 (Y): CB 41.408 41.408 42.958 -1.550 RESID 124 (T): N 120.833 120.833 119.259 1.574 RESID 124 (T): HA 4.987 4.987 4.937 0.050 RESID 124 (T): CA 57.153 57.153 60.007 -2.854 RESID 124 (T): CB 68.607 68.607 70.847 -2.240 RESID 125 (G): N 114.347 114.347 113.812 0.535 RESID 125 (G): CA 46.328 46.328 46.723 -0.395 RESID 126 (W): N 119.918 119.918 122.182 -2.264 RESID 126 (W): HA 4.070 4.070 4.013 0.057 RESID 126 (W): CA 60.564 60.564 58.836 1.728 RESID 126 (W): CB 29.639 29.639 28.921 0.718 RESID 127 (Y): N 113.911 113.911 112.578 1.333 RESID 127 (Y): HA 4.994 4.994 4.716 0.278 RESID 127 (Y): CA 53.384 53.384 56.865 -3.481 RESID 127 (Y): CB 38.584 38.584 37.664 0.920 RESID 128 (G): N 105.181 105.181 107.275 -2.094 RESID 128 (G): CA 45.189 45.189 44.443 0.746 RESID 129 (Y): N 116.588 116.588 119.778 -3.190 RESID 129 (Y): HA 4.664 4.664 4.445 0.219 RESID 129 (Y): CA 59.565 59.565 59.380 0.184 RESID 129 (Y): CB 38.853 38.853 36.382 2.471 RESID 130 (D): N 115.195 115.195 120.680 -5.485 RESID 130 (D): HA 4.385 4.385 4.763 -0.378 RESID 130 (D): CA 53.130 53.130 54.671 -1.541 RESID 130 (D): CB 38.685 38.685 43.026 -4.341 RESID 131 (L): N 124.887 124.887 121.901 2.986 RESID 131 (L): HA 4.481 4.481 4.899 -0.417 RESID 131 (L): CA 53.605 53.605 52.123 1.482 RESID 131 (L): CB 42.441 42.441 43.802 -1.361 RESID 132 (P): HA 4.683 4.683 4.794 -0.111 RESID 132 (P): CA 127.065 127.065 61.535 65.531 RESID 132 (P): CB 32.327 32.327 33.146 -0.819 RESID 133 (I): N 123.765 123.765 119.837 3.928 RESID 133 (I): HA 3.729 3.729 3.406 0.323 RESID 133 (I): CA 64.860 64.860 63.553 1.307 RESID 133 (I): CB 38.063 38.063 37.976 0.087 RESID 134 (G): N 107.030 107.030 107.353 -0.323 RESID 134 (G): CA 45.976 45.976 46.022 -0.046 RESID 135 (E): N 116.566 116.566 121.327 -4.761 RESID 135 (E): HA 4.664 4.664 4.295 0.369 RESID 135 (E): CA 55.414 55.414 57.353 -1.939 RESID 135 (E): CB 30.195 30.195 29.635 0.560 RESID 136 (L): N 124.239 124.239 121.446 2.793 RESID 136 (L): HA 4.044 4.044 3.974 0.070 RESID 136 (L): CA 59.116 59.116 58.493 0.623 RESID 136 (L): CB 41.007 41.007 41.780 -0.773 RESID 137 (K): N 117.225 117.225 116.232 0.993 RESID 137 (K): HA 3.863 3.863 3.823 0.040 RESID 137 (K): CA 60.455 60.455 59.254 1.201 RESID 137 (K): CB 31.203 31.203 31.376 -0.173 RESID 138 (Q): N 118.718 118.718 118.480 0.238 RESID 138 (Q): HA 4.052 4.052 4.053 -0.001 RESID 138 (Q): CA 57.875 57.875 58.589 -0.714 RESID 138 (Q): CB 28.235 28.235 27.928 0.307 RESID 139 (T): N 117.970 117.970 116.000 1.970 RESID 139 (T): HA 4.532 4.532 3.972 0.560 RESID 139 (T): CA 68.145 68.145 66.304 1.841 RESID 139 (T): CB 68.103 68.103 68.244 -0.141 RESID 140 (I): N 120.391 120.391 121.510 -1.119 RESID 140 (I): HA 3.727 3.727 3.714 0.013 RESID 140 (I): CA 65.256 65.256 64.897 0.359 RESID 140 (I): CB 38.113 38.113 37.303 0.810 RESID 141 (Q): N 118.917 118.917 118.324 0.593 RESID 141 (Q): HA 4.015 4.015 3.984 0.031 RESID 141 (Q): CA 58.371 58.371 58.466 -0.095 RESID 141 (Q): CB 27.347 27.347 27.635 -0.288 RESID 142 (N): N 119.936 119.936 117.538 2.398 RESID 142 (N): HA 4.515 4.515 4.495 0.020 RESID 142 (N): CA 55.799 55.799 55.551 0.248 RESID 142 (N): CB 37.630 37.630 37.688 -0.058 RESID 143 (V): N 123.195 123.195 120.795 2.400 RESID 143 (V): HA 2.716 2.716 3.411 -0.695 RESID 143 (V): CA 66.497 66.497 66.087 0.410 RESID 143 (V): CB 30.989 30.989 30.983 0.006 RESID 144 (K): N 120.348 120.348 119.046 1.302 RESID 144 (K): HA 3.881 3.881 3.971 -0.090 RESID 144 (K): CA 60.123 60.123 59.807 0.316 RESID 144 (K): CB 31.882 31.882 32.157 -0.275 RESID 145 (E): N 119.220 119.220 118.785 0.435 RESID 145 (E): HA 4.183 4.183 4.153 0.030 RESID 145 (E): CA 59.178 59.178 58.922 0.256 RESID 145 (E): CB 29.071 29.071 29.672 -0.601 RESID 146 (E): N 121.420 121.420 120.413 1.007 RESID 146 (E): HA 4.277 4.277 4.064 0.213 RESID 146 (E): CA 59.118 59.118 59.746 -0.628 RESID 146 (E): CB 28.342 28.342 29.555 -1.213 RESID 147 (N): N 119.197 119.197 117.088 2.109 RESID 147 (N): HA 4.568 4.568 4.634 -0.066 RESID 147 (N): CA 54.151 54.151 55.760 -1.609 RESID 147 (N): CB 37.373 37.373 38.001 -0.628 RESID 148 (A): N 123.672 123.672 122.985 0.687 RESID 148 (A): HA 4.123 4.123 4.324 -0.201 RESID 148 (A): CA 55.133 55.133 54.932 0.201 RESID 148 (A): CB 17.607 17.607 18.346 -0.739 RESID 149 (A): N 119.979 119.979 121.929 -1.950 RESID 149 (A): HA 4.261 4.261 4.082 0.179 RESID 149 (A): CA 54.645 54.645 54.676 -0.031 RESID 149 (A): CB 17.738 17.738 18.522 -0.784 RESID 150 (F): N 119.592 119.592 119.644 -0.052 RESID 150 (F): HA 4.224 4.224 4.216 0.008 RESID 150 (F): CA 61.008 61.008 61.550 -0.542 RESID 150 (F): CB 39.062 39.062 39.619 -0.557 RESID 151 (K): N 116.869 116.869 118.771 -1.902 RESID 151 (K): HA 3.906 3.906 4.384 -0.478 RESID 151 (K): CA 58.770 58.770 58.397 0.373 RESID 151 (K): CB 32.741 32.741 32.181 0.560 RESID 152 (E): N 115.868 115.868 120.020 -4.152 RESID 152 (E): HA 4.053 4.053 4.157 -0.104 RESID 152 (E): CA 58.656 58.656 58.882 -0.226 RESID 152 (E): CB 29.753 29.753 30.056 -0.303 RESID 153 (I): N 110.437 110.437 114.528 -4.091 RESID 153 (I): HA 4.176 4.176 4.163 0.013 RESID 153 (I): CA 61.034 61.034 61.435 -0.401 RESID 153 (I): CB 39.272 39.272 40.424 -1.152 RESID 154 (H): N 117.779 117.779 119.660 -1.881 RESID 154 (H): HA 5.174 5.174 5.275 -0.101 RESID 154 (H): CA 51.616 51.616 52.937 -1.321 RESID 154 (H): CB 28.547 28.547 29.639 -1.092 N HA C CA CB H RESID 4 (E): 0.934 -0.423 ----- 0.445 -0.794 ----- RESID 5 (L): -0.361 -0.218 ----- -0.640 -1.402 ----- RESID 6 (T): 1.302 0.346 ----- -1.130 0.763 ----- RESID 7 (T): 1.739 0.595 ----- -2.070 1.051 ----- RESID 8 (Q): 0.985 ----- ----- 0.287 ----- ----- RESID 9 (D): -8.868 0.034 ----- 1.235 0.914 ----- RESID 10 (G): 1.403 ----- ----- 0.244 ----- ----- RESID 11 (E): -0.890 -0.159 ----- -0.149 1.449 ----- RESID 12 (D): 5.284 -0.075 ----- 0.227 0.746 ----- RESID 13 (F): 6.291 -0.377 ----- 1.593 -0.553 ----- RESID 14 (K): 0.712 0.283 ----- 1.010 -0.069 ----- RESID 15 (S): -0.865 0.002 ----- -0.467 -0.736 ----- RESID 16 (F): 3.842 -0.262 ----- 0.500 -1.369 ----- RESID 17 (L): 1.976 -0.482 ----- 0.027 0.812 ----- RESID 18 (D): -1.773 -0.051 ----- -1.207 -0.321 ----- RESID 19 (K): 2.081 -0.186 ----- -0.028 0.244 ----- RESID 20 (F): 0.726 -0.191 ----- 1.298 1.208 ----- RESID 21 (T): -8.014 0.060 ----- -2.411 ----- ----- RESID 22 (S): -4.513 -0.029 ----- -1.719 0.681 ----- RESID 23 (S): -1.689 -0.163 ----- -2.647 -0.993 ----- RESID 24 (A): 3.168 -0.005 ----- -0.836 0.547 ----- RESID 25 (A): -3.131 -0.034 ----- 0.698 0.026 ----- RESID 26 (F): -0.821 -0.153 ----- -0.619 -0.173 ----- RESID 27 (Q): 2.949 -0.569 ----- 1.292 -0.556 ----- RESID 28 (Y): -3.324 -0.069 ----- 3.498 0.408 ----- RESID 29 (T): -6.338 -0.109 ----- 1.441 0.536 ----- RESID 30 (R): -3.685 0.678 ----- -2.912 3.195 ----- RESID 31 (V): 0.624 -0.400 ----- 0.632 -2.513 ----- RESID 32 (K): -1.809 -0.440 ----- -0.592 -3.253 ----- RESID 33 (F): 1.116 -0.523 ----- 0.776 -0.731 ----- RESID 34 (P): ----- 0.018 ----- -1.390 1.108 ----- RESID 35 (L): 0.477 -0.064 ----- 0.959 -1.313 ----- RESID 36 (K): -2.009 -0.396 ----- 2.933 -0.263 ----- RESID 37 (T): 1.502 0.008 ----- 0.825 ----- ----- RESID 38 (P): ----- 0.120 ----- -0.512 -0.588 ----- RESID 39 (I): 1.597 0.197 ----- -0.365 ----- ----- RESID 40 (T): 11.986 0.934 ----- -0.239 1.968 ----- RESID 41 (L): 7.561 0.458 ----- 0.941 1.874 ----- RESID 42 (L): -0.903 0.288 ----- -0.481 2.989 ----- RESID 43 (A): -6.478 0.227 ----- -1.083 0.441 ----- RESID 44 (D): -0.101 0.004 ----- -0.259 -0.606 ----- RESID 45 (D): -2.504 0.026 ----- -0.536 -1.155 ----- RESID 46 (G): 0.431 ----- ----- 0.265 ----- ----- RESID 47 (E): 0.560 0.070 ----- 0.688 2.667 ----- RESID 48 (T): -0.392 -0.028 ----- -0.186 -0.639 ----- RESID 49 (E): -3.965 0.435 ----- -1.245 1.586 ----- RESID 50 (K): -4.982 -0.119 ----- -0.762 0.754 ----- RESID 51 (T): -4.912 1.159 ----- -3.650 1.826 ----- RESID 52 (F): 0.276 0.159 ----- -0.929 -1.240 ----- RESID 53 (P): ----- 0.262 ----- 0.019 0.341 ----- RESID 54 (F): 10.141 -0.139 ----- 1.415 -0.223 ----- RESID 55 (T): -0.522 0.084 ----- 0.156 -0.962 ----- RESID 56 (K): -2.494 -1.770 ----- -0.349 1.200 ----- RESID 57 (E): 2.062 0.098 ----- -1.126 -2.002 ----- RESID 58 (K): -1.652 -0.098 ----- 0.579 -0.194 ----- RESID 59 (W): -6.979 0.029 ----- 0.575 2.112 ----- RESID 60 (P): ----- -0.171 ----- -3.017 -2.692 ----- RESID 61 (L): 3.556 -0.560 ----- 0.400 -1.692 ----- RESID 62 (L): 5.944 -0.219 ----- 0.637 -1.075 ----- RESID 63 (D): -2.420 -0.279 ----- -1.986 0.153 ----- RESID 64 (S): -2.379 -0.289 ----- -0.585 -0.825 ----- RESID 65 (E): 0.433 -0.172 ----- -0.834 -0.164 ----- RESID 66 (T): 2.730 -0.358 ----- 1.464 0.242 ----- RESID 67 (M): -6.314 0.367 ----- -2.013 -5.538 ----- RESID 68 (K): -4.305 -0.130 ----- 0.102 1.298 ----- RESID 69 (E): -2.787 0.407 ----- -0.908 1.523 ----- RESID 70 (E): -1.972 0.110 ----- 0.793 0.249 ----- RESID 71 (R): 0.667 0.156 ----- 0.705 0.853 ----- RESID 72 (I): 0.613 0.499 ----- -1.982 1.766 ----- RESID 73 (T): -0.899 0.089 ----- 1.048 0.184 ----- RESID 74 (Q): -1.800 -0.067 ----- 0.179 -0.764 ----- RESID 75 (E): 4.044 -0.432 ----- 2.086 -0.804 ----- RESID 76 (E): -3.476 -0.146 ----- 0.211 -1.223 ----- RESID 77 (G): -1.732 ----- ----- -0.276 ----- ----- RESID 78 (G): 1.159 ----- ----- -0.337 ----- ----- RESID 79 (I): -0.670 0.299 ----- -0.858 1.409 ----- RESID 80 (Y): 1.241 0.666 ----- 2.332 2.433 ----- RESID 81 (V): -1.605 0.435 ----- -0.838 0.874 ----- RESID 82 (S): -1.613 0.197 ----- -1.089 0.511 ----- RESID 83 (K): -3.130 0.203 ----- 0.327 -0.770 ----- RESID 84 (F): 0.304 0.778 ----- 0.524 -1.192 ----- RESID 85 (T): 8.002 -0.313 ----- 0.386 -1.846 ----- RESID 86 (L): -0.755 -0.063 ----- 0.609 -0.810 ----- RESID 87 (N): 6.888 0.227 ----- -1.483 0.251 ----- RESID 88 (E): -1.605 0.143 ----- 0.122 -0.759 ----- RESID 89 (P): ----- -0.034 ----- 1.124 0.204 ----- RESID 90 (K): -8.291 -0.134 ----- -0.551 -1.057 ----- RESID 91 (H): 0.935 -0.007 ----- -0.521 -0.821 ----- RESID 92 (K): -0.432 0.363 ----- -1.113 0.259 ----- RESID 93 (I): 0.737 0.622 ----- 0.582 -0.508 ----- RESID 94 (F): 0.535 -0.119 ----- -1.017 ----- ----- RESID 95 (E): -2.916 0.432 ----- -0.137 1.454 ----- RESID 96 (A): -3.259 0.111 ----- -0.973 2.003 ----- RESID 97 (G): -4.419 ----- ----- 0.169 ----- ----- RESID 98 (Y): 0.189 -0.169 ----- 0.997 -2.419 ----- RESID 99 (E): -0.640 -0.136 ----- -0.635 0.309 ----- RESID 100 (E): -0.822 -0.349 ----- 0.525 -2.551 ----- RESID 101 (S): -1.429 0.140 ----- -1.431 -0.184 ----- RESID 102 (E): 0.101 -0.143 ----- 0.235 -0.387 ----- RESID 103 (V): 3.935 -0.030 ----- -0.342 0.181 ----- RESID 104 (D): -0.491 0.078 ----- 0.681 -0.892 ----- RESID 105 (L): 1.787 0.061 ----- -0.338 0.855 ----- RESID 106 (R): 1.336 0.387 ----- 0.327 -0.036 ----- RESID 107 (V): 8.660 0.113 ----- 1.742 -0.487 ----- RESID 108 (E): 8.672 0.310 ----- -0.079 -1.853 ----- RESID 109 (F): 4.754 0.682 ----- -1.261 0.875 ----- RESID 110 (E): 0.020 -0.241 ----- 1.072 1.601 ----- RESID 111 (L): 4.189 -0.103 ----- -1.554 -1.341 ----- RESID 112 (Q): -0.218 0.227 ----- 1.273 -1.126 ----- RESID 113 (A): -3.732 0.084 ----- 0.295 -0.223 ----- RESID 114 (D): -2.781 -0.060 ----- -0.952 -1.676 ----- RESID 115 (G): 1.311 ----- ----- 0.222 ----- ----- RESID 116 (K): -0.030 -0.192 ----- 0.154 -0.842 ----- RESID 117 (W): -2.787 ----- ----- -0.400 ----- ----- RESID 118 (Y): -5.015 0.246 ----- -0.661 0.819 ----- RESID 119 (V): -1.361 0.147 ----- -0.882 ----- ----- RESID 120 (V): -1.216 0.259 ----- -0.906 -0.729 ----- RESID 121 (D): -0.983 0.266 ----- -0.067 -0.986 ----- RESID 122 (C): 0.396 0.524 ----- -1.391 0.839 ----- RESID 123 (Y): -1.211 0.105 ----- -0.552 -1.550 ----- RESID 124 (T): 1.574 0.050 ----- -2.854 -2.240 ----- RESID 125 (G): 0.535 ----- ----- -0.395 ----- ----- RESID 126 (W): -2.264 0.057 ----- 1.728 0.718 ----- RESID 127 (Y): 1.333 0.278 ----- -3.481 0.920 ----- RESID 128 (G): -2.094 ----- ----- 0.746 ----- ----- RESID 129 (Y): -3.190 0.219 ----- 0.184 2.471 ----- RESID 130 (D): -5.485 -0.378 ----- -1.541 -4.341 ----- RESID 131 (L): 2.986 -0.417 ----- 1.482 -1.361 ----- RESID 132 (P): ----- -0.111 ----- 65.531 -0.819 ----- RESID 133 (I): 3.928 0.323 ----- 1.307 0.087 ----- RESID 134 (G): -0.323 ----- ----- -0.046 ----- ----- RESID 135 (E): -4.761 0.369 ----- -1.939 0.560 ----- RESID 136 (L): 2.793 0.070 ----- 0.623 -0.773 ----- RESID 137 (K): 0.993 0.040 ----- 1.201 -0.173 ----- RESID 138 (Q): 0.238 -0.001 ----- -0.714 0.307 ----- RESID 139 (T): 1.970 0.560 ----- 1.841 -0.141 ----- RESID 140 (I): -1.119 0.013 ----- 0.359 0.810 ----- RESID 141 (Q): 0.593 0.031 ----- -0.095 -0.288 ----- RESID 142 (N): 2.398 0.020 ----- 0.248 -0.058 ----- RESID 143 (V): 2.400 -0.695 ----- 0.410 0.006 ----- RESID 144 (K): 1.302 -0.090 ----- 0.316 -0.275 ----- RESID 145 (E): 0.435 0.030 ----- 0.256 -0.601 ----- RESID 146 (E): 1.007 0.213 ----- -0.628 -1.213 ----- RESID 147 (N): 2.109 -0.066 ----- -1.609 -0.628 ----- RESID 148 (A): 0.687 -0.201 ----- 0.201 -0.739 ----- RESID 149 (A): -1.950 0.179 ----- -0.031 -0.784 ----- RESID 150 (F): -0.052 0.008 ----- -0.542 -0.557 ----- RESID 151 (K): -1.902 -0.478 ----- 0.373 0.560 ----- RESID 152 (E): -4.152 -0.104 ----- -0.226 -0.303 ----- RESID 153 (I): -4.091 0.013 ----- -0.401 -1.152 ----- RESID 154 (H): -1.881 -0.101 ----- -1.321 -1.092 ----- DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 146 Average Difference: 0.165 +/- 3.452 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 150 Average Difference: -0.031 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.444 ppm Count: 152 Average Difference: -0.298 +/- 5.453 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 136 Average Difference: 0.172 +/- 1.350 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 3 (S): N 114.847 114.847 115.578 -0.731 RESID 3 (S): HA 4.463 4.463 5.060 -0.597 RESID 3 (S): CA 58.340 58.340 57.797 0.543 RESID 3 (S): CB 63.457 63.457 65.434 -1.977 RESID 4 (E): N 121.498 121.498 119.589 1.909 RESID 4 (E): HA 4.332 4.332 4.569 -0.237 RESID 4 (E): CA 56.443 56.443 55.864 0.579 RESID 4 (E): CB 29.966 29.966 30.811 -0.845 RESID 5 (L): N 121.589 121.589 121.058 0.531 RESID 5 (L): HA 4.437 4.437 4.765 -0.328 RESID 5 (L): CA 55.019 55.019 54.191 0.829 RESID 5 (L): CB 42.243 42.243 43.274 -1.031 RESID 6 (T): N 113.708 113.708 115.415 -1.707 RESID 6 (T): HA 4.470 4.470 4.685 -0.215 RESID 6 (T): CA 61.409 61.409 61.187 0.222 RESID 6 (T): CB 69.544 69.544 69.785 -0.241 RESID 7 (T): N 114.945 114.945 115.088 -0.143 RESID 7 (T): HA 4.415 4.415 4.643 -0.228 RESID 7 (T): CA 61.435 61.435 61.982 -0.547 RESID 7 (T): CB 69.506 69.506 70.378 -0.872 RESID 8 (Q): N 121.368 121.368 125.357 -3.989 RESID 8 (Q): CA 55.684 55.684 55.689 -0.005 RESID 9 (D): N 120.595 120.595 122.341 -1.746 RESID 9 (D): HA 4.647 4.647 4.306 0.341 RESID 9 (D): CA 54.115 54.115 55.025 -0.910 RESID 9 (D): CB 41.328 41.328 40.917 0.411 RESID 10 (G): N 106.984 106.984 101.944 5.040 RESID 10 (G): CA 44.495 44.495 44.330 0.165 RESID 11 (E): N 120.879 120.879 120.936 -0.057 RESID 11 (E): HA 4.189 4.189 4.388 -0.199 RESID 11 (E): CA 56.510 56.510 55.752 0.758 RESID 11 (E): CB 33.069 33.069 31.549 1.520 RESID 12 (D): N 126.686 126.686 122.657 4.029 RESID 12 (D): HA 4.750 4.750 4.493 0.257 RESID 12 (D): CA 54.347 54.347 54.549 -0.202 RESID 12 (D): CB 42.771 42.771 41.586 1.185 RESID 13 (F): N 128.055 128.055 121.876 6.179 RESID 13 (F): HA 3.412 3.412 3.477 -0.065 RESID 13 (F): CA 62.551 62.551 59.327 3.224 RESID 13 (F): CB 38.833 38.833 38.116 0.717 RESID 14 (K): N 117.498 117.498 119.542 -2.044 RESID 14 (K): HA 3.581 3.581 4.214 -0.633 RESID 14 (K): CA 59.461 59.461 57.700 1.761 RESID 14 (K): CB 31.344 31.344 32.100 -0.756 RESID 15 (S): N 113.775 113.775 115.088 -1.313 RESID 15 (S): HA 4.167 4.167 4.118 0.049 RESID 15 (S): CA 61.099 61.099 61.901 -0.802 RESID 15 (S): CB 62.428 62.428 62.648 -0.220 RESID 16 (F): N 122.292 122.292 118.842 3.450 RESID 16 (F): HA 4.290 4.290 4.547 -0.257 RESID 16 (F): CA 59.773 59.773 58.875 0.898 RESID 16 (F): CB 37.175 37.175 38.209 -1.034 RESID 17 (L): N 122.472 122.472 122.921 -0.449 RESID 17 (L): HA 2.850 2.850 3.774 -0.924 RESID 17 (L): CA 56.619 56.619 57.792 -1.173 RESID 17 (L): CB 40.462 40.462 40.900 -0.438 RESID 18 (D): N 117.331 117.331 119.688 -2.357 RESID 18 (D): HA 4.115 4.115 4.363 -0.248 RESID 18 (D): CA 56.395 56.395 57.270 -0.875 RESID 18 (D): CB 40.353 40.353 40.270 0.083 RESID 19 (K): N 120.032 120.032 119.098 0.934 RESID 19 (K): HA 3.677 3.677 3.981 -0.304 RESID 19 (K): CA 59.067 59.067 59.301 -0.234 RESID 19 (K): CB 31.936 31.936 32.613 -0.677 RESID 20 (F): N 119.607 119.607 116.158 3.449 RESID 20 (F): HA 4.109 4.109 4.756 -0.647 RESID 20 (F): CA 62.090 62.090 58.488 3.602 RESID 20 (F): CB 40.469 40.469 39.200 1.269 RESID 21 (T): N 101.473 101.473 112.014 -10.541 RESID 21 (T): HA 4.259 4.259 3.729 0.530 RESID 21 (T): CA 61.774 61.774 64.267 -2.493 RESID 22 (S): N 111.453 111.453 115.396 -3.943 RESID 22 (S): HA 4.165 4.165 3.654 0.511 RESID 22 (S): CA 58.215 58.215 59.723 -1.508 RESID 22 (S): CB 64.570 64.570 63.431 1.139 RESID 23 (S): N 114.184 114.184 112.799 1.385 RESID 23 (S): HA 4.764 4.764 4.613 0.151 RESID 23 (S): CA 55.669 55.669 57.698 -2.029 RESID 23 (S): CB 64.011 64.011 63.793 0.218 RESID 24 (A): N 133.370 133.370 131.430 1.940 RESID 24 (A): HA 3.956 3.956 4.296 -0.340 RESID 24 (A): CA 55.106 55.106 55.685 -0.579 RESID 24 (A): CB 19.835 19.835 19.238 0.597 RESID 25 (A): N 117.430 117.430 119.800 -2.370 RESID 25 (A): HA 4.317 4.317 4.453 -0.136 RESID 25 (A): CA 55.201 55.201 54.348 0.853 RESID 25 (A): CB 18.349 18.349 18.397 -0.048 RESID 26 (F): N 116.042 116.042 117.571 -1.529 RESID 26 (F): HA 4.310 4.310 4.624 -0.314 RESID 26 (F): CA 60.759 60.759 59.765 0.994 RESID 26 (F): CB 39.310 39.310 40.520 -1.210 RESID 27 (Q): N 121.820 121.820 119.040 2.780 RESID 27 (Q): HA 3.391 3.391 3.983 -0.592 RESID 27 (Q): CA 60.094 60.094 59.040 1.054 RESID 27 (Q): CB 27.457 27.457 28.625 -1.168 RESID 28 (Y): N 111.517 111.517 116.673 -5.156 RESID 28 (Y): HA 4.130 4.130 3.802 0.328 RESID 28 (Y): CA 62.357 62.357 59.813 2.543 RESID 28 (Y): CB 38.568 38.568 38.080 0.488 RESID 29 (T): N 106.324 106.324 113.745 -7.421 RESID 29 (T): HA 4.489 4.489 4.159 0.330 RESID 29 (T): CA 63.765 63.765 62.469 1.296 RESID 29 (T): CB 69.568 69.568 67.297 2.271 RESID 30 (R): N 117.696 117.696 121.480 -3.784 RESID 30 (R): HA 4.701 4.701 3.818 0.883 RESID 30 (R): CA 52.760 52.760 55.514 -2.754 RESID 30 (R): CB 35.047 35.047 32.045 3.002 RESID 31 (V): N 119.395 119.395 119.595 -0.200 RESID 31 (V): HA 4.230 4.230 4.562 -0.332 RESID 31 (V): CA 61.191 61.191 61.164 0.027 RESID 31 (V): CB 32.173 32.173 34.316 -2.143 RESID 32 (K): N 126.124 126.124 126.001 0.123 RESID 32 (K): HA 4.184 4.184 4.524 -0.340 RESID 32 (K): CA 53.958 53.958 55.908 -1.950 RESID 32 (K): CB 31.112 31.112 33.770 -2.658 RESID 33 (F): N 119.303 119.303 118.742 0.561 RESID 33 (F): HA 4.514 4.514 4.815 -0.301 RESID 33 (F): CA 56.272 56.272 55.425 0.847 RESID 33 (F): CB 40.378 40.378 40.523 -0.145 RESID 34 (P): HA 4.968 4.968 2.914 2.054 RESID 34 (P): CA 61.633 61.633 62.092 -0.459 RESID 34 (P): CB 33.732 33.732 32.120 1.613 RESID 35 (L): N 120.016 120.016 118.968 1.048 RESID 35 (L): HA 4.222 4.222 4.497 -0.275 RESID 35 (L): CA 54.840 54.840 53.963 0.877 RESID 35 (L): CB 41.244 41.244 43.008 -1.764 RESID 36 (K): N 117.066 117.066 119.734 -2.668 RESID 36 (K): HA 3.975 3.975 4.336 -0.361 RESID 36 (K): CA 60.247 60.247 57.628 2.619 RESID 36 (K): CB 32.832 32.832 33.117 -0.285 RESID 37 (T): N 117.574 117.574 118.137 -0.563 RESID 37 (T): HA 4.797 4.797 4.878 -0.081 RESID 37 (T): CA 60.396 60.396 58.723 1.673 RESID 38 (P): HA 5.019 5.019 4.560 0.459 RESID 38 (P): CA 61.923 61.923 62.551 -0.628 RESID 38 (P): CB 32.631 32.631 32.877 -0.246 RESID 39 (I): N 119.949 119.949 119.087 0.862 RESID 39 (I): HA 4.239 4.239 4.190 0.049 RESID 39 (I): CA 62.133 62.133 62.904 -0.771 RESID 40 (T): N 123.962 123.962 124.194 -0.232 RESID 40 (T): HA 5.057 5.057 4.997 0.060 RESID 40 (T): CA 62.262 62.262 61.737 0.525 RESID 40 (T): CB 69.891 69.891 70.440 -0.549 RESID 41 (L): N 125.633 125.633 129.542 -3.909 RESID 41 (L): HA 5.102 5.102 4.673 0.429 RESID 41 (L): CA 52.638 52.638 53.529 -0.891 RESID 41 (L): CB 45.180 45.180 44.370 0.810 RESID 42 (L): N 120.788 120.788 126.342 -5.554 RESID 42 (L): HA 4.748 4.748 4.213 0.535 RESID 42 (L): CA 53.724 53.724 55.054 -1.330 RESID 42 (L): CB 44.384 44.384 42.196 2.188 RESID 43 (A): N 123.073 123.073 130.205 -7.132 RESID 43 (A): HA 4.430 4.430 4.210 0.220 RESID 43 (A): CA 51.288 51.288 52.548 -1.260 RESID 43 (A): CB 20.014 20.014 19.535 0.479 RESID 44 (D): N 118.196 118.196 118.101 0.095 RESID 44 (D): HA 4.426 4.426 4.366 0.060 RESID 44 (D): CA 56.028 56.028 57.069 -1.041 RESID 44 (D): CB 40.210 40.210 40.659 -0.449 RESID 45 (D): N 115.018 115.018 117.236 -2.218 RESID 45 (D): HA 4.469 4.469 4.538 -0.069 RESID 45 (D): CA 53.794 53.794 54.538 -0.745 RESID 45 (D): CB 39.864 39.864 41.162 -1.298 RESID 46 (G): N 107.499 107.499 106.917 0.582 RESID 46 (G): CA 45.914 45.914 45.699 0.215 RESID 47 (E): N 117.331 117.331 117.708 -0.377 RESID 47 (E): HA 4.531 4.531 4.402 0.129 RESID 47 (E): CA 56.938 56.938 56.239 0.699 RESID 47 (E): CB 33.133 33.133 30.877 2.256 RESID 48 (T): N 118.462 118.462 120.025 -1.563 RESID 48 (T): HA 4.243 4.243 4.203 0.040 RESID 48 (T): CA 62.834 62.834 63.066 -0.231 RESID 48 (T): CB 68.649 68.649 68.879 -0.230 RESID 49 (E): N 123.834 123.834 129.035 -5.201 RESID 49 (E): HA 4.945 4.945 4.488 0.457 RESID 49 (E): CA 55.358 55.358 56.626 -1.268 RESID 49 (E): CB 31.395 31.395 29.711 1.684 RESID 50 (K): N 122.868 122.868 128.169 -5.301 RESID 50 (K): HA 4.641 4.641 4.687 -0.046 RESID 50 (K): CA 54.111 54.111 54.927 -0.816 RESID 50 (K): CB 35.312 35.312 34.273 1.039 RESID 51 (T): N 111.386 111.386 114.591 -3.205 RESID 51 (T): HA 5.619 5.619 5.298 0.321 RESID 51 (T): CA 58.980 58.980 61.087 -2.107 RESID 51 (T): CB 71.277 71.277 69.861 1.416 RESID 52 (F): N 120.631 120.631 118.558 2.073 RESID 52 (F): HA 4.963 4.963 4.920 0.043 RESID 52 (F): CA 54.129 54.129 55.669 -1.540 RESID 52 (F): CB 41.049 41.049 41.700 -0.651 RESID 53 (P): HA 4.448 4.448 4.585 -0.137 RESID 53 (P): CA 62.489 62.489 63.128 -0.639 RESID 53 (P): CB 32.240 32.240 32.369 -0.129 RESID 54 (F): N 128.034 128.034 124.317 3.717 RESID 54 (F): HA 4.828 4.828 4.668 0.160 RESID 54 (F): CA 55.509 55.509 57.308 -1.799 RESID 54 (F): CB 37.028 37.028 40.849 -3.821 RESID 55 (T): N 111.757 111.757 117.807 -6.050 RESID 55 (T): HA 4.413 4.413 4.599 -0.186 RESID 55 (T): CA 60.578 60.578 59.564 1.014 RESID 55 (T): CB 69.447 69.447 71.348 -1.901 RESID 56 (K): N 118.734 118.734 121.027 -2.293 RESID 56 (K): HA 2.482 2.482 4.131 -1.649 RESID 56 (K): CA 59.381 59.381 59.224 0.157 RESID 56 (K): CB 33.250 33.250 32.210 1.040 RESID 57 (E): N 119.675 119.675 118.789 0.886 RESID 57 (E): HA 4.269 4.269 4.142 0.127 RESID 57 (E): CA 57.152 57.152 58.156 -1.004 RESID 57 (E): CB 26.950 26.950 29.302 -2.352 RESID 58 (K): N 114.700 114.700 116.326 -1.626 RESID 58 (K): HA 4.312 4.312 4.302 0.010 RESID 58 (K): CA 55.595 55.595 54.977 0.618 RESID 58 (K): CB 32.011 32.011 31.982 0.029 RESID 59 (W): N 118.204 118.204 124.012 -5.808 RESID 59 (W): HA 5.099 5.099 4.972 0.127 RESID 59 (W): CA 55.577 55.577 54.972 0.605 RESID 59 (W): CB 32.037 32.037 29.932 2.105 RESID 60 (P): HA 4.263 4.263 4.145 0.118 RESID 60 (P): CA 59.721 59.721 62.577 -2.856 RESID 60 (P): CB 29.849 29.849 32.130 -2.281 RESID 61 (L): N 123.758 123.758 125.284 -1.526 RESID 61 (L): HA 3.639 3.639 4.385 -0.746 RESID 61 (L): CA 54.875 54.875 54.915 -0.040 RESID 61 (L): CB 40.815 40.815 42.119 -1.304 RESID 62 (L): N 124.052 124.052 125.015 -0.963 RESID 62 (L): HA 4.355 4.355 4.294 0.061 RESID 62 (L): CA 53.992 53.992 53.798 0.194 RESID 62 (L): CB 44.686 44.686 44.651 0.035 RESID 63 (D): N 117.271 117.271 119.637 -2.366 RESID 63 (D): HA 5.033 5.033 4.780 0.253 RESID 63 (D): CA 51.101 51.101 52.714 -1.613 RESID 63 (D): CB 43.345 43.345 43.452 -0.107 RESID 64 (S): N 112.856 112.856 114.653 -1.797 RESID 64 (S): HA 3.865 3.865 4.456 -0.591 RESID 64 (S): CA 60.910 60.910 60.072 0.838 RESID 64 (S): CB 62.378 62.378 63.463 -1.085 RESID 65 (E): N 120.070 120.070 119.822 0.248 RESID 65 (E): HA 4.018 4.018 4.160 -0.142 RESID 65 (E): CA 58.343 58.343 58.917 -0.574 RESID 65 (E): CB 28.887 28.887 29.097 -0.210 RESID 66 (T): N 115.852 115.852 112.882 2.970 RESID 66 (T): HA 3.991 3.991 4.343 -0.352 RESID 66 (T): CA 65.804 65.804 64.086 1.718 RESID 66 (T): CB 68.451 68.451 69.107 -0.656 RESID 67 (M): N 113.585 113.585 121.162 -7.577 RESID 67 (M): HA 4.267 4.267 4.236 0.031 RESID 67 (M): CA 52.135 52.135 53.650 -1.515 RESID 67 (M): CB 28.963 28.963 30.067 -1.104 RESID 68 (K): N 118.462 118.462 121.046 -2.584 RESID 68 (K): HA 4.370 4.370 4.551 -0.181 RESID 68 (K): CA 55.482 55.482 55.638 -0.156 RESID 68 (K): CB 34.179 34.179 34.764 -0.585 RESID 69 (E): N 121.700 121.700 125.183 -3.483 RESID 69 (E): HA 4.524 4.524 4.568 -0.044 RESID 69 (E): CA 55.942 55.942 57.548 -1.606 RESID 69 (E): CB 30.424 30.424 29.672 0.752 RESID 70 (E): N 123.445 123.445 125.721 -2.276 RESID 70 (E): HA 4.697 4.697 4.610 0.087 RESID 70 (E): CA 55.473 55.473 55.639 -0.166 RESID 70 (E): CB 33.162 33.162 33.291 -0.129 RESID 71 (R): N 122.150 122.150 123.676 -1.526 RESID 71 (R): HA 5.151 5.151 4.905 0.246 RESID 71 (R): CA 55.448 55.448 55.053 0.395 RESID 71 (R): CB 31.703 31.703 31.997 -0.294 RESID 72 (I): N 125.686 125.686 128.550 -2.864 RESID 72 (I): HA 4.596 4.596 4.398 0.198 RESID 72 (I): CA 59.512 59.512 60.466 -0.954 RESID 72 (I): CB 41.095 41.095 40.242 0.853 RESID 73 (T): N 121.600 121.600 122.683 -1.083 RESID 73 (T): HA 4.603 4.603 4.346 0.257 RESID 73 (T): CA 61.937 61.937 62.377 -0.440 RESID 73 (T): CB 68.669 68.669 68.821 -0.152 RESID 74 (Q): N 124.607 124.607 127.446 -2.839 RESID 74 (Q): HA 4.581 4.581 4.639 -0.058 RESID 74 (Q): CA 54.689 54.689 53.993 0.696 RESID 74 (Q): CB 29.490 29.490 31.391 -1.901 RESID 75 (E): N 122.962 122.962 118.632 4.330 RESID 75 (E): HA 4.059 4.059 4.286 -0.227 RESID 75 (E): CA 58.845 58.845 57.571 1.274 RESID 75 (E): CB 29.573 29.573 29.771 -0.198 RESID 76 (E): N 115.466 115.466 120.744 -5.278 RESID 76 (E): HA 4.308 4.308 4.270 0.038 RESID 76 (E): CA 56.777 56.777 57.195 -0.418 RESID 76 (E): CB 29.072 29.072 29.483 -0.411 RESID 77 (G): N 106.771 106.771 106.842 -0.071 RESID 77 (G): CA 45.014 45.014 44.326 0.688 RESID 78 (G): N 108.535 108.535 105.954 2.581 RESID 78 (G): CA 44.707 44.707 43.925 0.782 RESID 79 (I): N 121.066 121.066 121.678 -0.612 RESID 79 (I): HA 4.807 4.807 4.701 0.106 RESID 79 (I): CA 60.343 60.343 61.523 -1.180 RESID 79 (I): CB 39.220 39.220 37.510 1.710 RESID 80 (Y): N 130.709 130.709 130.387 0.322 RESID 80 (Y): HA 4.264 4.264 4.139 0.125 RESID 80 (Y): CA 58.161 58.161 58.414 -0.253 RESID 80 (Y): CB 40.621 40.621 38.795 1.826 RESID 81 (V): N 126.965 126.965 128.801 -1.836 RESID 81 (V): HA 4.854 4.854 4.840 0.014 RESID 81 (V): CA 60.457 60.457 60.268 0.189 RESID 81 (V): CB 35.004 35.004 34.634 0.370 RESID 82 (S): N 120.914 120.914 126.359 -5.445 RESID 82 (S): HA 5.185 5.185 4.498 0.687 RESID 82 (S): CA 55.260 55.260 59.174 -3.914 RESID 82 (S): CB 64.785 64.785 63.278 1.507 RESID 83 (K): N 119.415 119.415 123.009 -3.594 RESID 83 (K): HA 4.778 4.778 4.758 0.020 RESID 83 (K): CA 54.759 54.759 54.471 0.288 RESID 83 (K): CB 35.514 35.514 35.874 -0.360 RESID 84 (F): N 119.220 119.220 117.184 2.036 RESID 84 (F): HA 5.441 5.441 5.547 -0.106 RESID 84 (F): CA 58.414 58.414 57.325 1.089 RESID 84 (F): CB 37.523 37.523 40.108 -2.585 RESID 85 (T): N 119.257 119.257 115.268 3.989 RESID 85 (T): HA 4.057 4.057 4.446 -0.389 RESID 85 (T): CA 62.660 62.660 62.289 0.371 RESID 85 (T): CB 67.698 67.698 69.984 -2.285 RESID 86 (L): N 121.612 121.612 123.091 -1.479 RESID 86 (L): HA 4.598 4.598 4.684 -0.086 RESID 86 (L): CA 55.245 55.245 54.449 0.796 RESID 86 (L): CB 44.657 44.657 43.695 0.962 RESID 87 (N): N 127.684 127.684 123.015 4.669 RESID 87 (N): HA 5.011 5.011 4.747 0.264 RESID 87 (N): CA 51.299 51.299 52.377 -1.078 RESID 87 (N): CB 38.595 38.595 38.945 -0.350 RESID 88 (E): N 120.509 120.509 121.055 -0.546 RESID 88 (E): HA 4.857 4.857 4.514 0.343 RESID 88 (E): CA 54.382 54.382 55.186 -0.804 RESID 88 (E): CB 29.808 29.808 30.301 -0.493 RESID 89 (P): HA 4.381 4.381 4.434 -0.053 RESID 89 (P): CA 65.898 65.898 65.011 0.887 RESID 89 (P): CB 32.351 32.351 32.017 0.334 RESID 90 (K): N 107.288 107.288 115.417 -8.129 RESID 90 (K): HA 4.684 4.684 4.595 0.089 RESID 90 (K): CA 54.979 54.979 56.120 -1.141 RESID 90 (K): CB 32.994 32.994 32.995 -0.001 RESID 91 (H): N 119.523 119.523 118.582 0.941 RESID 91 (H): HA 5.777 5.777 5.472 0.305 RESID 91 (H): CA 53.705 53.705 54.368 -0.663 RESID 91 (H): CB 32.194 32.194 30.907 1.287 RESID 92 (K): N 122.527 122.527 127.438 -4.911 RESID 92 (K): HA 5.129 5.129 4.748 0.381 RESID 92 (K): CA 54.291 54.291 55.068 -0.777 RESID 92 (K): CB 37.479 37.479 35.289 2.190 RESID 93 (I): N 121.564 121.564 126.503 -4.939 RESID 93 (I): HA 5.310 5.310 4.961 0.349 RESID 93 (I): CA 61.137 61.137 60.364 0.773 RESID 93 (I): CB 41.088 41.088 40.458 0.630 RESID 94 (F): N 128.955 128.955 130.324 -1.369 RESID 94 (F): HA 4.900 4.900 5.293 -0.393 RESID 94 (F): CA 55.843 55.843 55.633 0.210 RESID 95 (E): N 124.809 124.809 126.039 -1.230 RESID 95 (E): HA 5.418 5.418 5.222 0.196 RESID 95 (E): CA 54.481 54.481 53.766 0.715 RESID 95 (E): CB 35.160 35.160 33.470 1.690 RESID 96 (A): N 123.759 123.759 123.273 0.486 RESID 96 (A): HA 5.379 5.379 4.795 0.584 RESID 96 (A): CA 49.541 49.541 50.532 -0.991 RESID 96 (A): CB 23.830 23.830 22.101 1.729 RESID 97 (G): N 106.592 106.592 107.165 -0.573 RESID 97 (G): CA 45.435 45.435 45.342 0.093 RESID 98 (Y): N 119.250 119.250 119.518 -0.268 RESID 98 (Y): HA 4.818 4.818 4.818 -0.000 RESID 98 (Y): CA 59.387 59.387 58.492 0.895 RESID 98 (Y): CB 38.122 38.122 38.706 -0.584 RESID 99 (E): N 123.080 123.080 124.517 -1.437 RESID 99 (E): HA 4.009 4.009 4.097 -0.088 RESID 99 (E): CA 58.409 58.409 58.478 -0.069 RESID 99 (E): CB 30.254 30.254 29.862 0.392 RESID 100 (E): N 116.459 116.459 117.119 -0.660 RESID 100 (E): HA 4.036 4.036 4.575 -0.539 RESID 100 (E): CA 57.404 57.404 56.169 1.235 RESID 100 (E): CB 27.576 27.576 30.071 -2.495 RESID 101 (S): N 113.069 113.069 115.038 -1.969 RESID 101 (S): HA 4.839 4.839 4.645 0.194 RESID 101 (S): CA 56.024 56.024 57.002 -0.978 RESID 101 (S): CB 64.806 64.806 64.445 0.361 RESID 102 (E): N 120.439 120.439 121.955 -1.516 RESID 102 (E): HA 4.389 4.389 4.342 0.047 RESID 102 (E): CA 55.804 55.804 56.496 -0.692 RESID 102 (E): CB 29.985 29.985 29.806 0.179 RESID 103 (V): N 118.899 118.899 115.663 3.236 RESID 103 (V): HA 4.086 4.086 3.982 0.104 RESID 103 (V): CA 62.699 62.699 62.473 0.226 RESID 103 (V): CB 32.261 32.261 32.392 -0.131 RESID 104 (D): N 120.965 120.965 120.328 0.637 RESID 104 (D): HA 5.003 5.003 4.884 0.119 RESID 104 (D): CA 54.914 54.914 54.664 0.249 RESID 104 (D): CB 42.791 42.791 44.173 -1.382 RESID 105 (L): N 120.365 120.365 119.096 1.269 RESID 105 (L): HA 5.295 5.295 5.030 0.265 RESID 105 (L): CA 54.431 54.431 55.013 -0.582 RESID 105 (L): CB 46.001 46.001 45.486 0.515 RESID 106 (R): N 126.289 126.289 124.392 1.897 RESID 106 (R): HA 5.825 5.825 5.394 0.431 RESID 106 (R): CA 54.672 54.672 54.680 -0.008 RESID 106 (R): CB 33.920 33.920 35.027 -1.107 RESID 107 (V): N 126.145 126.145 120.125 6.020 RESID 107 (V): HA 4.679 4.679 4.534 0.145 RESID 107 (V): CA 61.671 61.671 60.691 0.980 RESID 107 (V): CB 35.350 35.350 36.403 -1.053 RESID 108 (E): N 127.093 127.093 126.285 0.808 RESID 108 (E): HA 5.267 5.267 5.071 0.196 RESID 108 (E): CA 54.761 54.761 55.289 -0.528 RESID 108 (E): CB 32.567 32.567 32.579 -0.012 RESID 109 (F): N 124.592 124.592 124.965 -0.373 RESID 109 (F): HA 6.028 6.028 5.343 0.685 RESID 109 (F): CA 55.945 55.945 57.442 -1.497 RESID 109 (F): CB 43.099 43.099 41.312 1.787 RESID 110 (E): N 122.143 122.143 123.431 -1.288 RESID 110 (E): HA 5.193 5.193 5.456 -0.263 RESID 110 (E): CA 55.443 55.443 54.420 1.023 RESID 110 (E): CB 35.816 35.816 33.824 1.992 RESID 111 (L): N 129.616 129.616 125.904 3.712 RESID 111 (L): HA 3.808 3.808 3.657 0.151 RESID 111 (L): CA 53.470 53.470 55.450 -1.980 RESID 111 (L): CB 40.400 40.400 41.533 -1.133 RESID 112 (Q): N 124.742 124.742 125.094 -0.352 RESID 112 (Q): HA 4.439 4.439 4.487 -0.048 RESID 112 (Q): CA 55.802 55.802 54.005 1.798 RESID 112 (Q): CB 28.753 28.753 30.668 -1.915 RESID 113 (A): N 121.195 121.195 124.727 -3.532 RESID 113 (A): HA 4.048 4.048 3.954 0.094 RESID 113 (A): CA 54.518 54.518 54.829 -0.311 RESID 113 (A): CB 18.199 18.199 18.519 -0.320 RESID 114 (D): N 114.525 114.525 116.507 -1.982 RESID 114 (D): HA 4.399 4.399 4.449 -0.050 RESID 114 (D): CA 52.908 52.908 54.271 -1.363 RESID 114 (D): CB 39.058 39.058 40.715 -1.657 RESID 115 (G): N 107.526 107.526 106.788 0.738 RESID 115 (G): CA 45.784 45.784 45.429 0.355 RESID 116 (K): N 118.818 118.818 120.153 -1.335 RESID 116 (K): HA 4.450 4.450 4.637 -0.187 RESID 116 (K): CA 54.171 54.171 55.617 -1.446 RESID 116 (K): CB 35.039 35.039 33.381 1.658 RESID 117 (W): N 118.939 118.939 122.635 -3.696 RESID 117 (W): CA 56.956 56.956 57.943 -0.987 RESID 118 (Y): N 112.644 112.644 119.878 -7.234 RESID 118 (Y): HA 5.277 5.277 4.865 0.412 RESID 118 (Y): CA 56.219 56.219 57.172 -0.952 RESID 118 (Y): CB 43.282 43.282 42.300 0.982 RESID 119 (V): N 119.842 119.842 120.666 -0.824 RESID 119 (V): HA 4.515 4.515 4.287 0.228 RESID 119 (V): CA 62.442 62.442 62.180 0.262 RESID 120 (V): N 114.552 114.552 120.005 -5.453 RESID 120 (V): HA 4.738 4.738 4.495 0.243 RESID 120 (V): CA 59.595 59.595 61.051 -1.456 RESID 120 (V): CB 32.852 32.852 32.334 0.518 RESID 121 (D): N 118.234 118.234 119.818 -1.584 RESID 121 (D): HA 5.263 5.263 4.798 0.465 RESID 121 (D): CA 53.663 53.663 53.709 -0.046 RESID 121 (D): CB 43.887 43.887 44.607 -0.720 RESID 122 (C): N 121.036 121.036 124.980 -3.944 RESID 122 (C): HA 5.571 5.571 4.840 0.731 RESID 122 (C): CA 57.052 57.052 57.677 -0.625 RESID 122 (C): CB 30.834 30.834 28.336 2.498 RESID 123 (Y): N 127.672 127.672 127.520 0.152 RESID 123 (Y): HA 5.010 5.010 4.862 0.148 RESID 123 (Y): CA 57.169 57.169 58.212 -1.043 RESID 123 (Y): CB 41.408 41.408 41.838 -0.430 RESID 124 (T): N 120.833 120.833 118.487 2.346 RESID 124 (T): HA 4.987 4.987 4.999 -0.012 RESID 124 (T): CA 57.153 57.153 59.984 -2.831 RESID 124 (T): CB 68.607 68.607 71.294 -2.687 RESID 125 (G): N 114.347 114.347 112.938 1.409 RESID 125 (G): CA 46.328 46.328 46.634 -0.306 RESID 126 (W): N 119.918 119.918 121.980 -2.062 RESID 126 (W): HA 4.070 4.070 4.065 0.005 RESID 126 (W): CA 60.564 60.564 59.032 1.532 RESID 126 (W): CB 29.639 29.639 29.547 0.093 RESID 127 (Y): N 113.911 113.911 114.094 -0.183 RESID 127 (Y): HA 4.994 4.994 4.698 0.296 RESID 127 (Y): CA 53.384 53.384 57.085 -3.701 RESID 127 (Y): CB 38.584 38.584 37.955 0.629 RESID 128 (G): N 105.181 105.181 108.149 -2.968 RESID 128 (G): CA 45.189 45.189 43.688 1.501 RESID 129 (Y): N 116.588 116.588 120.239 -3.651 RESID 129 (Y): HA 4.664 4.664 4.676 -0.011 RESID 129 (Y): CA 59.565 59.565 57.494 2.071 RESID 129 (Y): CB 38.853 38.853 36.399 2.454 RESID 130 (D): N 115.195 115.195 118.939 -3.744 RESID 130 (D): HA 4.385 4.385 4.812 -0.427 RESID 130 (D): CA 53.130 53.130 55.088 -1.958 RESID 130 (D): CB 38.685 38.685 42.965 -4.279 RESID 131 (L): N 124.887 124.887 121.191 3.696 RESID 131 (L): HA 4.481 4.481 4.859 -0.378 RESID 131 (L): CA 53.605 53.605 52.383 1.222 RESID 131 (L): CB 42.441 42.441 44.972 -2.531 RESID 132 (P): HA 4.683 4.683 4.759 -0.076 RESID 132 (P): CA 127.065 127.065 61.733 65.332 RESID 132 (P): CB 32.327 32.327 33.046 -0.719 RESID 133 (I): N 123.765 123.765 120.962 2.803 RESID 133 (I): HA 3.729 3.729 3.699 0.030 RESID 133 (I): CA 64.860 64.860 63.720 1.140 RESID 133 (I): CB 38.063 38.063 38.175 -0.112 RESID 134 (G): N 107.030 107.030 104.526 2.504 RESID 134 (G): CA 45.976 45.976 45.633 0.343 RESID 135 (E): N 116.566 116.566 121.125 -4.559 RESID 135 (E): HA 4.664 4.664 4.391 0.273 RESID 135 (E): CA 55.414 55.414 56.883 -1.468 RESID 135 (E): CB 30.195 30.195 29.648 0.547 RESID 136 (L): N 124.239 124.239 121.486 2.753 RESID 136 (L): HA 4.044 4.044 3.802 0.242 RESID 136 (L): CA 59.116 59.116 58.957 0.159 RESID 136 (L): CB 41.007 41.007 41.501 -0.494 RESID 137 (K): N 117.225 117.225 115.976 1.249 RESID 137 (K): HA 3.863 3.863 3.771 0.092 RESID 137 (K): CA 60.455 60.455 59.154 1.301 RESID 137 (K): CB 31.203 31.203 31.212 -0.009 RESID 138 (Q): N 118.718 118.718 119.997 -1.279 RESID 138 (Q): HA 4.052 4.052 4.095 -0.043 RESID 138 (Q): CA 57.875 57.875 58.339 -0.464 RESID 138 (Q): CB 28.235 28.235 28.129 0.106 RESID 139 (T): N 117.970 117.970 117.566 0.404 RESID 139 (T): HA 4.532 4.532 3.888 0.644 RESID 139 (T): CA 68.145 68.145 67.261 0.884 RESID 139 (T): CB 68.103 68.103 68.536 -0.433 RESID 140 (I): N 120.391 120.391 121.342 -0.951 RESID 140 (I): HA 3.727 3.727 3.806 -0.079 RESID 140 (I): CA 65.256 65.256 65.150 0.106 RESID 140 (I): CB 38.113 38.113 37.607 0.506 RESID 141 (Q): N 118.917 118.917 117.598 1.319 RESID 141 (Q): HA 4.015 4.015 4.039 -0.024 RESID 141 (Q): CA 58.371 58.371 58.453 -0.082 RESID 141 (Q): CB 27.347 27.347 28.391 -1.044 RESID 142 (N): N 119.936 119.936 118.100 1.836 RESID 142 (N): HA 4.515 4.515 4.714 -0.199 RESID 142 (N): CA 55.799 55.799 55.688 0.111 RESID 142 (N): CB 37.630 37.630 38.860 -1.230 RESID 143 (V): N 123.195 123.195 120.658 2.537 RESID 143 (V): HA 2.716 2.716 2.995 -0.279 RESID 143 (V): CA 66.497 66.497 65.995 0.502 RESID 143 (V): CB 30.989 30.989 31.033 -0.044 RESID 144 (K): N 120.348 120.348 115.555 4.793 RESID 144 (K): HA 3.881 3.881 4.285 -0.404 RESID 144 (K): CA 60.123 60.123 58.562 1.561 RESID 144 (K): CB 31.882 31.882 31.949 -0.067 RESID 145 (E): N 119.220 119.220 118.678 0.542 RESID 145 (E): HA 4.183 4.183 4.197 -0.014 RESID 145 (E): CA 59.178 59.178 58.684 0.494 RESID 145 (E): CB 29.071 29.071 30.162 -1.091 RESID 146 (E): N 121.420 121.420 119.311 2.109 RESID 146 (E): HA 4.277 4.277 4.110 0.167 RESID 146 (E): CA 59.118 59.118 59.205 -0.086 RESID 146 (E): CB 28.342 28.342 29.643 -1.301 RESID 147 (N): N 119.197 119.197 117.013 2.184 RESID 147 (N): HA 4.568 4.568 4.630 -0.062 RESID 147 (N): CA 54.151 54.151 55.606 -1.455 RESID 147 (N): CB 37.373 37.373 37.922 -0.549 RESID 148 (A): N 123.672 123.672 121.183 2.489 RESID 148 (A): HA 4.123 4.123 4.327 -0.204 RESID 148 (A): CA 55.133 55.133 53.414 1.719 RESID 148 (A): CB 17.607 17.607 18.648 -1.041 RESID 149 (A): N 119.979 119.979 121.956 -1.977 RESID 149 (A): HA 4.261 4.261 4.167 0.094 RESID 149 (A): CA 54.645 54.645 54.210 0.435 RESID 149 (A): CB 17.738 17.738 18.871 -1.133 RESID 150 (F): N 119.592 119.592 120.395 -0.803 RESID 150 (F): HA 4.224 4.224 4.101 0.123 RESID 150 (F): CA 61.008 61.008 61.214 -0.206 RESID 150 (F): CB 39.062 39.062 39.190 -0.128 RESID 151 (K): N 116.869 116.869 118.065 -1.196 RESID 151 (K): HA 3.906 3.906 3.929 -0.023 RESID 151 (K): CA 58.770 58.770 58.382 0.388 RESID 151 (K): CB 32.741 32.741 31.756 0.985 RESID 152 (E): N 115.868 115.868 119.376 -3.508 RESID 152 (E): HA 4.053 4.053 4.058 -0.005 RESID 152 (E): CA 58.656 58.656 58.553 0.102 RESID 152 (E): CB 29.753 29.753 29.562 0.191 RESID 153 (I): N 110.437 110.437 117.464 -7.027 RESID 153 (I): HA 4.176 4.176 3.758 0.418 RESID 153 (I): CA 61.034 61.034 62.958 -1.924 RESID 153 (I): CB 39.272 39.272 38.520 0.752 RESID 154 (H): N 117.779 117.779 116.092 1.687 RESID 154 (H): HA 5.174 5.174 5.027 0.147 RESID 154 (H): CA 51.616 51.616 52.135 -0.519 RESID 154 (H): CB 28.547 28.547 29.285 -0.738 N HA C CA CB H RESID 4 (E): 1.909 -0.237 ----- 0.579 -0.845 ----- RESID 5 (L): 0.531 -0.328 ----- 0.829 -1.031 ----- RESID 6 (T): -1.707 -0.215 ----- 0.222 -0.241 ----- RESID 7 (T): -0.143 -0.228 ----- -0.547 -0.872 ----- RESID 8 (Q): -3.989 ----- ----- -0.005 ----- ----- RESID 9 (D): -1.746 0.341 ----- -0.910 0.411 ----- RESID 10 (G): 5.040 ----- ----- 0.165 ----- ----- RESID 11 (E): -0.057 -0.199 ----- 0.758 1.520 ----- RESID 12 (D): 4.029 0.257 ----- -0.202 1.185 ----- RESID 13 (F): 6.179 -0.065 ----- 3.224 0.717 ----- RESID 14 (K): -2.044 -0.633 ----- 1.761 -0.756 ----- RESID 15 (S): -1.313 0.049 ----- -0.802 -0.220 ----- RESID 16 (F): 3.450 -0.257 ----- 0.898 -1.034 ----- RESID 17 (L): -0.449 -0.924 ----- -1.173 -0.438 ----- RESID 18 (D): -2.357 -0.248 ----- -0.875 0.083 ----- RESID 19 (K): 0.934 -0.304 ----- -0.234 -0.677 ----- RESID 20 (F): 3.449 -0.647 ----- 3.602 1.269 ----- RESID 21 (T): -10.541 0.530 ----- -2.493 ----- ----- RESID 22 (S): -3.943 0.511 ----- -1.508 1.139 ----- RESID 23 (S): 1.385 0.151 ----- -2.029 0.218 ----- RESID 24 (A): 1.940 -0.340 ----- -0.579 0.597 ----- RESID 25 (A): -2.370 -0.136 ----- 0.853 -0.048 ----- RESID 26 (F): -1.529 -0.314 ----- 0.994 -1.210 ----- RESID 27 (Q): 2.780 -0.592 ----- 1.054 -1.168 ----- RESID 28 (Y): -5.156 0.328 ----- 2.543 0.488 ----- RESID 29 (T): -7.421 0.330 ----- 1.296 2.271 ----- RESID 30 (R): -3.784 0.883 ----- -2.754 3.002 ----- RESID 31 (V): -0.200 -0.332 ----- 0.027 -2.143 ----- RESID 32 (K): 0.123 -0.340 ----- -1.950 -2.658 ----- RESID 33 (F): 0.561 -0.301 ----- 0.847 -0.145 ----- RESID 34 (P): ----- 2.054 ----- -0.459 1.613 ----- RESID 35 (L): 1.048 -0.275 ----- 0.877 -1.764 ----- RESID 36 (K): -2.668 -0.361 ----- 2.619 -0.285 ----- RESID 37 (T): -0.563 -0.081 ----- 1.673 ----- ----- RESID 38 (P): ----- 0.459 ----- -0.628 -0.246 ----- RESID 39 (I): 0.862 0.049 ----- -0.771 ----- ----- RESID 40 (T): -0.232 0.060 ----- 0.525 -0.549 ----- RESID 41 (L): -3.909 0.429 ----- -0.891 0.810 ----- RESID 42 (L): -5.554 0.535 ----- -1.330 2.188 ----- RESID 43 (A): -7.132 0.220 ----- -1.260 0.479 ----- RESID 44 (D): 0.095 0.060 ----- -1.041 -0.449 ----- RESID 45 (D): -2.218 -0.069 ----- -0.745 -1.298 ----- RESID 46 (G): 0.582 ----- ----- 0.215 ----- ----- RESID 47 (E): -0.377 0.129 ----- 0.699 2.256 ----- RESID 48 (T): -1.563 0.040 ----- -0.231 -0.230 ----- RESID 49 (E): -5.201 0.457 ----- -1.268 1.684 ----- RESID 50 (K): -5.301 -0.046 ----- -0.816 1.039 ----- RESID 51 (T): -3.205 0.321 ----- -2.107 1.416 ----- RESID 52 (F): 2.073 0.043 ----- -1.540 -0.651 ----- RESID 53 (P): ----- -0.137 ----- -0.639 -0.129 ----- RESID 54 (F): 3.717 0.160 ----- -1.799 -3.821 ----- RESID 55 (T): -6.050 -0.186 ----- 1.014 -1.901 ----- RESID 56 (K): -2.293 -1.649 ----- 0.157 1.040 ----- RESID 57 (E): 0.886 0.127 ----- -1.004 -2.352 ----- RESID 58 (K): -1.626 0.010 ----- 0.618 0.029 ----- RESID 59 (W): -5.808 0.127 ----- 0.605 2.105 ----- RESID 60 (P): ----- 0.118 ----- -2.856 -2.281 ----- RESID 61 (L): -1.526 -0.746 ----- -0.040 -1.304 ----- RESID 62 (L): -0.963 0.061 ----- 0.194 0.035 ----- RESID 63 (D): -2.366 0.253 ----- -1.613 -0.107 ----- RESID 64 (S): -1.797 -0.591 ----- 0.838 -1.085 ----- RESID 65 (E): 0.248 -0.142 ----- -0.574 -0.210 ----- RESID 66 (T): 2.970 -0.352 ----- 1.718 -0.656 ----- RESID 67 (M): -7.577 0.031 ----- -1.515 -1.104 ----- RESID 68 (K): -2.584 -0.181 ----- -0.156 -0.585 ----- RESID 69 (E): -3.483 -0.044 ----- -1.606 0.752 ----- RESID 70 (E): -2.276 0.087 ----- -0.166 -0.129 ----- RESID 71 (R): -1.526 0.246 ----- 0.395 -0.294 ----- RESID 72 (I): -2.864 0.198 ----- -0.954 0.853 ----- RESID 73 (T): -1.083 0.257 ----- -0.440 -0.152 ----- RESID 74 (Q): -2.839 -0.058 ----- 0.696 -1.901 ----- RESID 75 (E): 4.330 -0.227 ----- 1.274 -0.198 ----- RESID 76 (E): -5.278 0.038 ----- -0.418 -0.411 ----- RESID 77 (G): -0.071 ----- ----- 0.688 ----- ----- RESID 78 (G): 2.581 ----- ----- 0.782 ----- ----- RESID 79 (I): -0.612 0.106 ----- -1.180 1.710 ----- RESID 80 (Y): 0.322 0.125 ----- -0.253 1.826 ----- RESID 81 (V): -1.836 0.014 ----- 0.189 0.370 ----- RESID 82 (S): -5.445 0.687 ----- -3.914 1.507 ----- RESID 83 (K): -3.594 0.020 ----- 0.288 -0.360 ----- RESID 84 (F): 2.036 -0.106 ----- 1.089 -2.585 ----- RESID 85 (T): 3.989 -0.389 ----- 0.371 -2.285 ----- RESID 86 (L): -1.479 -0.086 ----- 0.796 0.962 ----- RESID 87 (N): 4.669 0.264 ----- -1.078 -0.350 ----- RESID 88 (E): -0.546 0.343 ----- -0.804 -0.493 ----- RESID 89 (P): ----- -0.053 ----- 0.887 0.334 ----- RESID 90 (K): -8.129 0.089 ----- -1.141 -0.001 ----- RESID 91 (H): 0.941 0.305 ----- -0.663 1.287 ----- RESID 92 (K): -4.911 0.381 ----- -0.777 2.190 ----- RESID 93 (I): -4.939 0.349 ----- 0.773 0.630 ----- RESID 94 (F): -1.369 -0.393 ----- 0.210 ----- ----- RESID 95 (E): -1.230 0.196 ----- 0.715 1.690 ----- RESID 96 (A): 0.486 0.584 ----- -0.991 1.729 ----- RESID 97 (G): -0.573 ----- ----- 0.093 ----- ----- RESID 98 (Y): -0.268 -0.000 ----- 0.895 -0.584 ----- RESID 99 (E): -1.437 -0.088 ----- -0.069 0.392 ----- RESID 100 (E): -0.660 -0.539 ----- 1.235 -2.495 ----- RESID 101 (S): -1.969 0.194 ----- -0.978 0.361 ----- RESID 102 (E): -1.516 0.047 ----- -0.692 0.179 ----- RESID 103 (V): 3.236 0.104 ----- 0.226 -0.131 ----- RESID 104 (D): 0.637 0.119 ----- 0.249 -1.382 ----- RESID 105 (L): 1.269 0.265 ----- -0.582 0.515 ----- RESID 106 (R): 1.897 0.431 ----- -0.008 -1.107 ----- RESID 107 (V): 6.020 0.145 ----- 0.980 -1.053 ----- RESID 108 (E): 0.808 0.196 ----- -0.528 -0.012 ----- RESID 109 (F): -0.373 0.685 ----- -1.497 1.787 ----- RESID 110 (E): -1.288 -0.263 ----- 1.023 1.992 ----- RESID 111 (L): 3.712 0.151 ----- -1.980 -1.133 ----- RESID 112 (Q): -0.352 -0.048 ----- 1.798 -1.915 ----- RESID 113 (A): -3.532 0.094 ----- -0.311 -0.320 ----- RESID 114 (D): -1.982 -0.050 ----- -1.363 -1.657 ----- RESID 115 (G): 0.738 ----- ----- 0.355 ----- ----- RESID 116 (K): -1.335 -0.187 ----- -1.446 1.658 ----- RESID 117 (W): -3.696 ----- ----- -0.987 ----- ----- RESID 118 (Y): -7.234 0.412 ----- -0.952 0.982 ----- RESID 119 (V): -0.824 0.228 ----- 0.262 ----- ----- RESID 120 (V): -5.453 0.243 ----- -1.456 0.518 ----- RESID 121 (D): -1.584 0.465 ----- -0.046 -0.720 ----- RESID 122 (C): -3.944 0.731 ----- -0.625 2.498 ----- RESID 123 (Y): 0.152 0.148 ----- -1.043 -0.430 ----- RESID 124 (T): 2.346 -0.012 ----- -2.831 -2.687 ----- RESID 125 (G): 1.409 ----- ----- -0.306 ----- ----- RESID 126 (W): -2.062 0.005 ----- 1.532 0.093 ----- RESID 127 (Y): -0.183 0.296 ----- -3.701 0.629 ----- RESID 128 (G): -2.968 ----- ----- 1.501 ----- ----- RESID 129 (Y): -3.651 -0.011 ----- 2.071 2.454 ----- RESID 130 (D): -3.744 -0.427 ----- -1.958 -4.279 ----- RESID 131 (L): 3.696 -0.378 ----- 1.222 -2.531 ----- RESID 132 (P): ----- -0.076 ----- 65.332 -0.719 ----- RESID 133 (I): 2.803 0.030 ----- 1.140 -0.112 ----- RESID 134 (G): 2.504 ----- ----- 0.343 ----- ----- RESID 135 (E): -4.559 0.273 ----- -1.468 0.547 ----- RESID 136 (L): 2.753 0.242 ----- 0.159 -0.494 ----- RESID 137 (K): 1.249 0.092 ----- 1.301 -0.009 ----- RESID 138 (Q): -1.279 -0.043 ----- -0.464 0.106 ----- RESID 139 (T): 0.404 0.644 ----- 0.884 -0.433 ----- RESID 140 (I): -0.951 -0.079 ----- 0.106 0.506 ----- RESID 141 (Q): 1.319 -0.024 ----- -0.082 -1.044 ----- RESID 142 (N): 1.836 -0.199 ----- 0.111 -1.230 ----- RESID 143 (V): 2.537 -0.279 ----- 0.502 -0.044 ----- RESID 144 (K): 4.793 -0.404 ----- 1.561 -0.067 ----- RESID 145 (E): 0.542 -0.014 ----- 0.494 -1.091 ----- RESID 146 (E): 2.109 0.167 ----- -0.086 -1.301 ----- RESID 147 (N): 2.184 -0.062 ----- -1.455 -0.549 ----- RESID 148 (A): 2.489 -0.204 ----- 1.719 -1.041 ----- RESID 149 (A): -1.977 0.094 ----- 0.435 -1.133 ----- RESID 150 (F): -0.803 0.123 ----- -0.206 -0.128 ----- RESID 151 (K): -1.196 -0.023 ----- 0.388 0.985 ----- RESID 152 (E): -3.508 -0.005 ----- 0.102 0.191 ----- RESID 153 (I): -7.027 0.418 ----- -1.924 0.752 ----- RESID 154 (H): 1.687 0.147 ----- -0.519 -0.738 ----- DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 146 Average Difference: 0.864 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 150 Average Difference: -0.035 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.442 ppm Count: 152 Average Difference: -0.301 +/- 5.452 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 136 Average Difference: 0.130 +/- 1.320 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 3 (S): N 114.847 114.847 115.617 -0.770 RESID 3 (S): HA 4.463 4.463 4.077 0.386 RESID 3 (S): CA 58.340 58.340 59.670 -1.330 RESID 3 (S): CB 63.457 63.457 62.851 0.606 RESID 4 (E): N 121.498 121.498 118.083 3.415 RESID 4 (E): HA 4.332 4.332 4.079 0.253 RESID 4 (E): CA 56.443 56.443 56.425 0.019 RESID 4 (E): CB 29.966 29.966 29.012 0.954 RESID 5 (L): N 121.589 121.589 119.354 2.235 RESID 5 (L): HA 4.437 4.437 4.074 0.363 RESID 5 (L): CA 55.019 55.019 55.014 0.005 RESID 5 (L): CB 42.243 42.243 41.741 0.502 RESID 6 (T): N 113.708 113.708 112.916 0.792 RESID 6 (T): HA 4.470 4.470 4.417 0.053 RESID 6 (T): CA 61.409 61.409 62.662 -1.253 RESID 6 (T): CB 69.544 69.544 69.526 0.018 RESID 7 (T): N 114.945 114.945 113.737 1.208 RESID 7 (T): HA 4.415 4.415 4.741 -0.326 RESID 7 (T): CA 61.435 61.435 60.981 0.454 RESID 7 (T): CB 69.506 69.506 71.753 -2.247 RESID 8 (Q): N 121.368 121.368 119.850 1.518 RESID 8 (Q): CA 55.684 55.684 56.571 -0.887 RESID 9 (D): N 120.595 120.595 120.965 -0.370 RESID 9 (D): HA 4.647 4.647 4.411 0.236 RESID 9 (D): CA 54.115 54.115 54.617 -0.502 RESID 9 (D): CB 41.328 41.328 40.119 1.209 RESID 10 (G): N 106.984 106.984 103.389 3.595 RESID 10 (G): CA 44.495 44.495 44.591 -0.096 RESID 11 (E): N 120.879 120.879 121.660 -0.781 RESID 11 (E): HA 4.189 4.189 4.289 -0.100 RESID 11 (E): CA 56.510 56.510 56.790 -0.280 RESID 11 (E): CB 33.069 33.069 31.755 1.314 RESID 12 (D): N 126.686 126.686 121.366 5.320 RESID 12 (D): HA 4.750 4.750 4.728 0.022 RESID 12 (D): CA 54.347 54.347 54.422 -0.075 RESID 12 (D): CB 42.771 42.771 41.884 0.887 RESID 13 (F): N 128.055 128.055 121.429 6.626 RESID 13 (F): HA 3.412 3.412 4.121 -0.709 RESID 13 (F): CA 62.551 62.551 60.066 2.485 RESID 13 (F): CB 38.833 38.833 38.839 -0.006 RESID 14 (K): N 117.498 117.498 119.475 -1.977 RESID 14 (K): HA 3.581 3.581 3.840 -0.259 RESID 14 (K): CA 59.461 59.461 58.085 1.376 RESID 14 (K): CB 31.344 31.344 31.647 -0.303 RESID 15 (S): N 113.775 113.775 114.642 -0.867 RESID 15 (S): HA 4.167 4.167 4.065 0.102 RESID 15 (S): CA 61.099 61.099 61.865 -0.766 RESID 15 (S): CB 62.428 62.428 62.810 -0.383 RESID 16 (F): N 122.292 122.292 119.851 2.441 RESID 16 (F): HA 4.290 4.290 4.401 -0.111 RESID 16 (F): CA 59.773 59.773 58.920 0.853 RESID 16 (F): CB 37.175 37.175 38.393 -1.218 RESID 17 (L): N 122.472 122.472 121.006 1.466 RESID 17 (L): HA 2.850 2.850 2.996 -0.146 RESID 17 (L): CA 56.619 56.619 57.134 -0.515 RESID 17 (L): CB 40.462 40.462 41.229 -0.767 RESID 18 (D): N 117.331 117.331 120.721 -3.390 RESID 18 (D): HA 4.115 4.115 4.200 -0.085 RESID 18 (D): CA 56.395 56.395 57.580 -1.185 RESID 18 (D): CB 40.353 40.353 40.077 0.276 RESID 19 (K): N 120.032 120.032 118.005 2.027 RESID 19 (K): HA 3.677 3.677 4.096 -0.419 RESID 19 (K): CA 59.067 59.067 57.695 1.372 RESID 19 (K): CB 31.936 31.936 32.156 -0.220 RESID 20 (F): N 119.607 119.607 121.022 -1.415 RESID 20 (F): HA 4.109 4.109 4.586 -0.477 RESID 20 (F): CA 62.090 62.090 61.301 0.789 RESID 20 (F): CB 40.469 40.469 40.052 0.417 RESID 21 (T): N 101.473 101.473 113.301 -11.828 RESID 21 (T): HA 4.259 4.259 4.028 0.231 RESID 21 (T): CA 61.774 61.774 64.412 -2.638 RESID 22 (S): N 111.453 111.453 115.944 -4.491 RESID 22 (S): HA 4.165 4.165 4.880 -0.715 RESID 22 (S): CA 58.215 58.215 57.176 1.038 RESID 22 (S): CB 64.570 64.570 63.484 1.086 RESID 23 (S): N 114.184 114.184 116.735 -2.551 RESID 23 (S): HA 4.764 4.764 4.723 0.042 RESID 23 (S): CA 55.669 55.669 58.513 -2.844 RESID 23 (S): CB 64.011 64.011 65.941 -1.930 RESID 24 (A): N 133.370 133.370 126.006 7.364 RESID 24 (A): HA 3.956 3.956 4.762 -0.806 RESID 24 (A): CA 55.106 55.106 53.024 2.082 RESID 24 (A): CB 19.835 19.835 20.077 -0.242 RESID 25 (A): N 117.430 117.430 120.521 -3.091 RESID 25 (A): HA 4.317 4.317 4.677 -0.360 RESID 25 (A): CA 55.201 55.201 54.239 0.962 RESID 25 (A): CB 18.349 18.349 18.882 -0.533 RESID 26 (F): N 116.042 116.042 118.146 -2.104 RESID 26 (F): HA 4.310 4.310 4.773 -0.463 RESID 26 (F): CA 60.759 60.759 58.779 1.980 RESID 26 (F): CB 39.310 39.310 40.005 -0.695 RESID 27 (Q): N 121.820 121.820 119.545 2.275 RESID 27 (Q): HA 3.391 3.391 4.241 -0.850 RESID 27 (Q): CA 60.094 60.094 59.420 0.674 RESID 27 (Q): CB 27.457 27.457 28.825 -1.368 RESID 28 (Y): N 111.517 111.517 116.043 -4.526 RESID 28 (Y): HA 4.130 4.130 3.590 0.540 RESID 28 (Y): CA 62.357 62.357 59.075 3.283 RESID 28 (Y): CB 38.568 38.568 37.551 1.017 RESID 29 (T): N 106.324 106.324 109.768 -3.444 RESID 29 (T): HA 4.489 4.489 4.384 0.105 RESID 29 (T): CA 63.765 63.765 62.127 1.638 RESID 29 (T): CB 69.568 69.568 68.691 0.877 RESID 30 (R): N 117.696 117.696 118.975 -1.279 RESID 30 (R): HA 4.701 4.701 4.012 0.689 RESID 30 (R): CA 52.760 52.760 54.923 -2.163 RESID 30 (R): CB 35.047 35.047 30.465 4.582 RESID 31 (V): N 119.395 119.395 120.825 -1.430 RESID 31 (V): HA 4.230 4.230 4.961 -0.731 RESID 31 (V): CA 61.191 61.191 61.329 -0.138 RESID 31 (V): CB 32.173 32.173 33.744 -1.571 RESID 32 (K): N 126.124 126.124 126.597 -0.473 RESID 32 (K): HA 4.184 4.184 4.559 -0.375 RESID 32 (K): CA 53.958 53.958 55.793 -1.835 RESID 32 (K): CB 31.112 31.112 33.524 -2.412 RESID 33 (F): N 119.303 119.303 120.238 -0.935 RESID 33 (F): HA 4.514 4.514 4.947 -0.433 RESID 33 (F): CA 56.272 56.272 55.337 0.935 RESID 33 (F): CB 40.378 40.378 40.667 -0.289 RESID 34 (P): HA 4.968 4.968 2.170 2.798 RESID 34 (P): CA 61.633 61.633 61.818 -0.185 RESID 34 (P): CB 33.732 33.732 32.530 1.202 RESID 35 (L): N 120.016 120.016 118.688 1.328 RESID 35 (L): HA 4.222 4.222 4.675 -0.453 RESID 35 (L): CA 54.840 54.840 53.851 0.989 RESID 35 (L): CB 41.244 41.244 43.939 -2.695 RESID 36 (K): N 117.066 117.066 118.083 -1.017 RESID 36 (K): HA 3.975 3.975 4.415 -0.440 RESID 36 (K): CA 60.247 60.247 57.290 2.957 RESID 36 (K): CB 32.832 32.832 33.234 -0.402 RESID 37 (T): N 117.574 117.574 119.765 -2.191 RESID 37 (T): HA 4.797 4.797 4.729 0.068 RESID 37 (T): CA 60.396 60.396 59.866 0.530 RESID 38 (P): HA 5.019 5.019 4.456 0.563 RESID 38 (P): CA 61.923 61.923 62.611 -0.688 RESID 38 (P): CB 32.631 32.631 32.546 0.085 RESID 39 (I): N 119.949 119.949 118.771 1.178 RESID 39 (I): HA 4.239 4.239 4.335 -0.096 RESID 39 (I): CA 62.133 62.133 62.124 0.009 RESID 40 (T): N 123.962 123.962 123.435 0.527 RESID 40 (T): HA 5.057 5.057 5.078 -0.021 RESID 40 (T): CA 62.262 62.262 62.256 0.006 RESID 40 (T): CB 69.891 69.891 69.957 -0.066 RESID 41 (L): N 125.633 125.633 128.203 -2.570 RESID 41 (L): HA 5.102 5.102 4.886 0.216 RESID 41 (L): CA 52.638 52.638 53.642 -1.004 RESID 41 (L): CB 45.180 45.180 44.635 0.545 RESID 42 (L): N 120.788 120.788 125.588 -4.800 RESID 42 (L): HA 4.748 4.748 4.384 0.364 RESID 42 (L): CA 53.724 53.724 54.932 -1.208 RESID 42 (L): CB 44.384 44.384 42.886 1.498 RESID 43 (A): N 123.073 123.073 128.988 -5.915 RESID 43 (A): HA 4.430 4.430 4.204 0.226 RESID 43 (A): CA 51.288 51.288 52.626 -1.338 RESID 43 (A): CB 20.014 20.014 19.417 0.597 RESID 44 (D): N 118.196 118.196 120.385 -2.189 RESID 44 (D): HA 4.426 4.426 4.443 -0.017 RESID 44 (D): CA 56.028 56.028 56.690 -0.662 RESID 44 (D): CB 40.210 40.210 40.722 -0.512 RESID 45 (D): N 115.018 115.018 117.801 -2.783 RESID 45 (D): HA 4.469 4.469 4.474 -0.005 RESID 45 (D): CA 53.794 53.794 55.053 -1.259 RESID 45 (D): CB 39.864 39.864 40.981 -1.117 RESID 46 (G): N 107.499 107.499 108.827 -1.328 RESID 46 (G): CA 45.914 45.914 46.296 -0.382 RESID 47 (E): N 117.331 117.331 118.495 -1.164 RESID 47 (E): HA 4.531 4.531 4.487 0.044 RESID 47 (E): CA 56.938 56.938 55.660 1.278 RESID 47 (E): CB 33.133 33.133 30.754 2.379 RESID 48 (T): N 118.462 118.462 118.273 0.189 RESID 48 (T): HA 4.243 4.243 4.567 -0.324 RESID 48 (T): CA 62.834 62.834 61.570 1.264 RESID 48 (T): CB 68.649 68.649 70.271 -1.622 RESID 49 (E): N 123.834 123.834 127.423 -3.589 RESID 49 (E): HA 4.945 4.945 4.289 0.656 RESID 49 (E): CA 55.358 55.358 57.249 -1.891 RESID 49 (E): CB 31.395 31.395 30.404 0.991 RESID 50 (K): N 122.868 122.868 125.271 -2.403 RESID 50 (K): HA 4.641 4.641 4.718 -0.077 RESID 50 (K): CA 54.111 54.111 55.016 -0.905 RESID 50 (K): CB 35.312 35.312 35.227 0.085 RESID 51 (T): N 111.386 111.386 115.136 -3.750 RESID 51 (T): HA 5.619 5.619 5.436 0.183 RESID 51 (T): CA 58.980 58.980 61.081 -2.101 RESID 51 (T): CB 71.277 71.277 69.874 1.403 RESID 52 (F): N 120.631 120.631 119.025 1.606 RESID 52 (F): HA 4.963 4.963 4.962 0.001 RESID 52 (F): CA 54.129 54.129 55.631 -1.502 RESID 52 (F): CB 41.049 41.049 41.761 -0.712 RESID 53 (P): HA 4.448 4.448 4.719 -0.271 RESID 53 (P): CA 62.489 62.489 63.129 -0.640 RESID 53 (P): CB 32.240 32.240 32.495 -0.255 RESID 54 (F): N 128.034 128.034 123.094 4.940 RESID 54 (F): HA 4.828 4.828 4.600 0.228 RESID 54 (F): CA 55.509 55.509 56.347 -0.838 RESID 54 (F): CB 37.028 37.028 39.583 -2.555 RESID 55 (T): N 111.757 111.757 118.817 -7.060 RESID 55 (T): HA 4.413 4.413 4.161 0.252 RESID 55 (T): CA 60.578 60.578 60.638 -0.060 RESID 55 (T): CB 69.447 69.447 69.844 -0.397 RESID 56 (K): N 118.734 118.734 120.650 -1.916 RESID 56 (K): HA 2.482 2.482 3.962 -1.480 RESID 56 (K): CA 59.381 59.381 58.035 1.346 RESID 56 (K): CB 33.250 33.250 31.629 1.621 RESID 57 (E): N 119.675 119.675 117.985 1.690 RESID 57 (E): HA 4.269 4.269 4.073 0.196 RESID 57 (E): CA 57.152 57.152 59.050 -1.898 RESID 57 (E): CB 26.950 26.950 29.488 -2.538 RESID 58 (K): N 114.700 114.700 119.100 -4.400 RESID 58 (K): HA 4.312 4.312 4.268 0.044 RESID 58 (K): CA 55.595 55.595 56.105 -0.510 RESID 58 (K): CB 32.011 32.011 31.223 0.788 RESID 59 (W): N 118.204 118.204 124.273 -6.069 RESID 59 (W): HA 5.099 5.099 5.034 0.065 RESID 59 (W): CA 55.577 55.577 54.767 0.810 RESID 59 (W): CB 32.037 32.037 30.511 1.526 RESID 60 (P): HA 4.263 4.263 4.263 0.000 RESID 60 (P): CA 59.721 59.721 62.263 -2.542 RESID 60 (P): CB 29.849 29.849 32.514 -2.665 RESID 61 (L): N 123.758 123.758 124.361 -0.603 RESID 61 (L): HA 3.639 3.639 4.134 -0.495 RESID 61 (L): CA 54.875 54.875 54.040 0.835 RESID 61 (L): CB 40.815 40.815 40.946 -0.131 RESID 62 (L): N 124.052 124.052 125.264 -1.212 RESID 62 (L): HA 4.355 4.355 4.018 0.337 RESID 62 (L): CA 53.992 53.992 53.785 0.207 RESID 62 (L): CB 44.686 44.686 41.595 3.091 RESID 63 (D): N 117.271 117.271 117.980 -0.709 RESID 63 (D): HA 5.033 5.033 4.566 0.467 RESID 63 (D): CA 51.101 51.101 51.670 -0.569 RESID 63 (D): CB 43.345 43.345 42.362 0.983 RESID 64 (S): N 112.856 112.856 113.471 -0.615 RESID 64 (S): HA 3.865 3.865 4.381 -0.516 RESID 64 (S): CA 60.910 60.910 59.411 1.499 RESID 64 (S): CB 62.378 62.378 62.753 -0.375 RESID 65 (E): N 120.070 120.070 119.665 0.405 RESID 65 (E): HA 4.018 4.018 4.376 -0.358 RESID 65 (E): CA 58.343 58.343 58.042 0.301 RESID 65 (E): CB 28.887 28.887 30.337 -1.450 RESID 66 (T): N 115.852 115.852 113.388 2.464 RESID 66 (T): HA 3.991 3.991 4.218 -0.227 RESID 66 (T): CA 65.804 65.804 64.387 1.417 RESID 66 (T): CB 68.451 68.451 68.925 -0.474 RESID 67 (M): N 113.585 113.585 122.550 -8.965 RESID 67 (M): HA 4.267 4.267 4.401 -0.134 RESID 67 (M): CA 52.135 52.135 54.210 -2.075 RESID 67 (M): CB 28.963 28.963 31.037 -2.074 RESID 68 (K): N 118.462 118.462 121.955 -3.493 RESID 68 (K): HA 4.370 4.370 4.561 -0.191 RESID 68 (K): CA 55.482 55.482 55.404 0.078 RESID 68 (K): CB 34.179 34.179 35.240 -1.061 RESID 69 (E): N 121.700 121.700 124.299 -2.599 RESID 69 (E): HA 4.524 4.524 4.836 -0.312 RESID 69 (E): CA 55.942 55.942 55.760 0.182 RESID 69 (E): CB 30.424 30.424 29.877 0.548 RESID 70 (E): N 123.445 123.445 124.944 -1.499 RESID 70 (E): HA 4.697 4.697 4.620 0.077 RESID 70 (E): CA 55.473 55.473 54.912 0.561 RESID 70 (E): CB 33.162 33.162 31.997 1.165 RESID 71 (R): N 122.150 122.150 119.765 2.385 RESID 71 (R): HA 5.151 5.151 4.792 0.359 RESID 71 (R): CA 55.448 55.448 55.608 -0.160 RESID 71 (R): CB 31.703 31.703 32.179 -0.476 RESID 72 (I): N 125.686 125.686 127.828 -2.142 RESID 72 (I): HA 4.596 4.596 4.421 0.175 RESID 72 (I): CA 59.512 59.512 59.901 -0.389 RESID 72 (I): CB 41.095 41.095 38.756 2.339 RESID 73 (T): N 121.600 121.600 124.263 -2.663 RESID 73 (T): HA 4.603 4.603 4.269 0.334 RESID 73 (T): CA 61.937 61.937 63.279 -1.342 RESID 73 (T): CB 68.669 68.669 68.156 0.513 RESID 74 (Q): N 124.607 124.607 127.561 -2.954 RESID 74 (Q): HA 4.581 4.581 4.614 -0.033 RESID 74 (Q): CA 54.689 54.689 54.871 -0.182 RESID 74 (Q): CB 29.490 29.490 30.112 -0.622 RESID 75 (E): N 122.962 122.962 127.017 -4.055 RESID 75 (E): HA 4.059 4.059 3.985 0.074 RESID 75 (E): CA 58.845 58.845 59.071 -0.226 RESID 75 (E): CB 29.573 29.573 29.547 0.026 RESID 76 (E): N 115.466 115.466 117.036 -1.570 RESID 76 (E): HA 4.308 4.308 4.355 -0.047 RESID 76 (E): CA 56.777 56.777 56.137 0.640 RESID 76 (E): CB 29.072 29.072 29.662 -0.590 RESID 77 (G): N 106.771 106.771 105.917 0.854 RESID 77 (G): CA 45.014 45.014 44.565 0.449 RESID 78 (G): N 108.535 108.535 109.493 -0.958 RESID 78 (G): CA 44.707 44.707 44.636 0.071 RESID 79 (I): N 121.066 121.066 121.903 -0.837 RESID 79 (I): HA 4.807 4.807 4.454 0.353 RESID 79 (I): CA 60.343 60.343 61.279 -0.936 RESID 79 (I): CB 39.220 39.220 37.295 1.925 RESID 80 (Y): N 130.709 130.709 130.168 0.541 RESID 80 (Y): HA 4.264 4.264 3.103 1.161 RESID 80 (Y): CA 58.161 58.161 58.246 -0.085 RESID 80 (Y): CB 40.621 40.621 38.279 2.342 RESID 81 (V): N 126.965 126.965 126.250 0.715 RESID 81 (V): HA 4.854 4.854 4.210 0.644 RESID 81 (V): CA 60.457 60.457 61.084 -0.627 RESID 81 (V): CB 35.004 35.004 36.055 -1.051 RESID 82 (S): N 120.914 120.914 118.301 2.613 RESID 82 (S): HA 5.185 5.185 4.828 0.357 RESID 82 (S): CA 55.260 55.260 57.924 -2.664 RESID 82 (S): CB 64.785 64.785 63.312 1.473 RESID 83 (K): N 119.415 119.415 124.653 -5.238 RESID 83 (K): HA 4.778 4.778 5.042 -0.264 RESID 83 (K): CA 54.759 54.759 54.555 0.204 RESID 83 (K): CB 35.514 35.514 35.396 0.118 RESID 84 (F): N 119.220 119.220 116.770 2.450 RESID 84 (F): HA 5.441 5.441 5.450 -0.009 RESID 84 (F): CA 58.414 58.414 57.718 0.696 RESID 84 (F): CB 37.523 37.523 39.143 -1.620 RESID 85 (T): N 119.257 119.257 115.538 3.719 RESID 85 (T): HA 4.057 4.057 4.301 -0.244 RESID 85 (T): CA 62.660 62.660 62.726 -0.066 RESID 85 (T): CB 67.698 67.698 69.512 -1.814 RESID 86 (L): N 121.612 121.612 123.063 -1.451 RESID 86 (L): HA 4.598 4.598 4.662 -0.064 RESID 86 (L): CA 55.245 55.245 54.804 0.441 RESID 86 (L): CB 44.657 44.657 44.419 0.238 RESID 87 (N): N 127.684 127.684 122.003 5.681 RESID 87 (N): HA 5.011 5.011 4.725 0.286 RESID 87 (N): CA 51.299 51.299 52.009 -0.710 RESID 87 (N): CB 38.595 38.595 38.182 0.413 RESID 88 (E): N 120.509 120.509 121.272 -0.763 RESID 88 (E): HA 4.857 4.857 4.715 0.142 RESID 88 (E): CA 54.382 54.382 54.149 0.233 RESID 88 (E): CB 29.808 29.808 30.279 -0.471 RESID 89 (P): HA 4.381 4.381 4.494 -0.113 RESID 89 (P): CA 65.898 65.898 64.642 1.256 RESID 89 (P): CB 32.351 32.351 32.218 0.133 RESID 90 (K): N 107.288 107.288 119.107 -11.819 RESID 90 (K): HA 4.684 4.684 4.610 0.074 RESID 90 (K): CA 54.979 54.979 56.051 -1.073 RESID 90 (K): CB 32.994 32.994 32.813 0.181 RESID 91 (H): N 119.523 119.523 116.110 3.413 RESID 91 (H): HA 5.777 5.777 4.959 0.818 RESID 91 (H): CA 53.705 53.705 56.175 -2.470 RESID 91 (H): CB 32.194 32.194 32.583 -0.389 RESID 92 (K): N 122.527 122.527 123.427 -0.900 RESID 92 (K): HA 5.129 5.129 4.790 0.339 RESID 92 (K): CA 54.291 54.291 56.246 -1.955 RESID 92 (K): CB 37.479 37.479 36.167 1.312 RESID 93 (I): N 121.564 121.564 126.094 -4.530 RESID 93 (I): HA 5.310 5.310 4.535 0.775 RESID 93 (I): CA 61.137 61.137 60.821 0.316 RESID 93 (I): CB 41.088 41.088 40.054 1.034 RESID 94 (F): N 128.955 128.955 129.463 -0.508 RESID 94 (F): HA 4.900 4.900 5.472 -0.572 RESID 94 (F): CA 55.843 55.843 55.455 0.388 RESID 95 (E): N 124.809 124.809 124.440 0.369 RESID 95 (E): HA 5.418 5.418 4.912 0.506 RESID 95 (E): CA 54.481 54.481 53.378 1.103 RESID 95 (E): CB 35.160 35.160 33.441 1.719 RESID 96 (A): N 123.759 123.759 121.030 2.729 RESID 96 (A): HA 5.379 5.379 4.906 0.473 RESID 96 (A): CA 49.541 49.541 51.696 -2.155 RESID 96 (A): CB 23.830 23.830 21.421 2.409 RESID 97 (G): N 106.592 106.592 110.836 -4.244 RESID 97 (G): CA 45.435 45.435 45.906 -0.471 RESID 98 (Y): N 119.250 119.250 118.719 0.531 RESID 98 (Y): HA 4.818 4.818 4.174 0.644 RESID 98 (Y): CA 59.387 59.387 59.732 -0.345 RESID 98 (Y): CB 38.122 38.122 37.767 0.356 RESID 99 (E): N 123.080 123.080 119.425 3.655 RESID 99 (E): HA 4.009 4.009 4.124 -0.115 RESID 99 (E): CA 58.409 58.409 58.337 0.071 RESID 99 (E): CB 30.254 30.254 30.311 -0.057 RESID 100 (E): N 116.459 116.459 115.862 0.597 RESID 100 (E): HA 4.036 4.036 4.451 -0.415 RESID 100 (E): CA 57.404 57.404 56.299 1.105 RESID 100 (E): CB 27.576 27.576 30.839 -3.263 RESID 101 (S): N 113.069 113.069 114.856 -1.787 RESID 101 (S): HA 4.839 4.839 4.581 0.258 RESID 101 (S): CA 56.024 56.024 57.695 -1.671 RESID 101 (S): CB 64.806 64.806 64.065 0.741 RESID 102 (E): N 120.439 120.439 120.002 0.437 RESID 102 (E): HA 4.389 4.389 4.494 -0.105 RESID 102 (E): CA 55.804 55.804 55.268 0.536 RESID 102 (E): CB 29.985 29.985 31.582 -1.597 RESID 103 (V): N 118.899 118.899 117.080 1.819 RESID 103 (V): HA 4.086 4.086 4.232 -0.146 RESID 103 (V): CA 62.699 62.699 62.767 -0.068 RESID 103 (V): CB 32.261 32.261 32.427 -0.166 RESID 104 (D): N 120.965 120.965 121.739 -0.774 RESID 104 (D): HA 5.003 5.003 4.995 0.008 RESID 104 (D): CA 54.914 54.914 53.610 1.304 RESID 104 (D): CB 42.791 42.791 43.715 -0.924 RESID 105 (L): N 120.365 120.365 119.420 0.945 RESID 105 (L): HA 5.295 5.295 4.944 0.351 RESID 105 (L): CA 54.431 54.431 54.925 -0.494 RESID 105 (L): CB 46.001 46.001 45.833 0.168 RESID 106 (R): N 126.289 126.289 124.099 2.190 RESID 106 (R): HA 5.825 5.825 5.027 0.798 RESID 106 (R): CA 54.672 54.672 54.592 0.080 RESID 106 (R): CB 33.920 33.920 34.710 -0.790 RESID 107 (V): N 126.145 126.145 122.213 3.932 RESID 107 (V): HA 4.679 4.679 4.409 0.270 RESID 107 (V): CA 61.671 61.671 60.702 0.969 RESID 107 (V): CB 35.350 35.350 35.408 -0.058 RESID 108 (E): N 127.093 127.093 124.180 2.913 RESID 108 (E): HA 5.267 5.267 5.199 0.068 RESID 108 (E): CA 54.761 54.761 54.445 0.316 RESID 108 (E): CB 32.567 32.567 34.022 -1.455 RESID 109 (F): N 124.592 124.592 122.558 2.034 RESID 109 (F): HA 6.028 6.028 5.658 0.370 RESID 109 (F): CA 55.945 55.945 56.427 -0.482 RESID 109 (F): CB 43.099 43.099 41.725 1.374 RESID 110 (E): N 122.143 122.143 122.429 -0.286 RESID 110 (E): HA 5.193 5.193 5.044 0.149 RESID 110 (E): CA 55.443 55.443 54.302 1.141 RESID 110 (E): CB 35.816 35.816 34.094 1.722 RESID 111 (L): N 129.616 129.616 126.362 3.254 RESID 111 (L): HA 3.808 3.808 4.156 -0.348 RESID 111 (L): CA 53.470 53.470 55.742 -2.272 RESID 111 (L): CB 40.400 40.400 42.386 -1.986 RESID 112 (Q): N 124.742 124.742 121.392 3.350 RESID 112 (Q): HA 4.439 4.439 4.481 -0.042 RESID 112 (Q): CA 55.802 55.802 53.219 2.583 RESID 112 (Q): CB 28.753 28.753 30.227 -1.474 RESID 113 (A): N 121.195 121.195 123.472 -2.277 RESID 113 (A): HA 4.048 4.048 3.939 0.109 RESID 113 (A): CA 54.518 54.518 54.889 -0.371 RESID 113 (A): CB 18.199 18.199 18.508 -0.309 RESID 114 (D): N 114.525 114.525 116.032 -1.507 RESID 114 (D): HA 4.399 4.399 4.505 -0.106 RESID 114 (D): CA 52.908 52.908 54.448 -1.540 RESID 114 (D): CB 39.058 39.058 40.485 -1.427 RESID 115 (G): N 107.526 107.526 106.362 1.164 RESID 115 (G): CA 45.784 45.784 45.029 0.755 RESID 116 (K): N 118.818 118.818 119.466 -0.648 RESID 116 (K): HA 4.450 4.450 4.677 -0.227 RESID 116 (K): CA 54.171 54.171 53.862 0.309 RESID 116 (K): CB 35.039 35.039 35.325 -0.286 RESID 117 (W): N 118.939 118.939 120.996 -2.057 RESID 117 (W): CA 56.956 56.956 57.877 -0.920 RESID 118 (Y): N 112.644 112.644 120.967 -8.323 RESID 118 (Y): HA 5.277 5.277 5.178 0.099 RESID 118 (Y): CA 56.219 56.219 56.546 -0.327 RESID 118 (Y): CB 43.282 43.282 42.129 1.153 RESID 119 (V): N 119.842 119.842 122.042 -2.200 RESID 119 (V): HA 4.515 4.515 4.358 0.157 RESID 119 (V): CA 62.442 62.442 65.065 -2.623 RESID 120 (V): N 114.552 114.552 125.922 -11.370 RESID 120 (V): HA 4.738 4.738 4.483 0.255 RESID 120 (V): CA 59.595 59.595 61.028 -1.433 RESID 120 (V): CB 32.852 32.852 33.178 -0.326 RESID 121 (D): N 118.234 118.234 118.225 0.009 RESID 121 (D): HA 5.263 5.263 4.833 0.430 RESID 121 (D): CA 53.663 53.663 54.375 -0.712 RESID 121 (D): CB 43.887 43.887 44.285 -0.398 RESID 122 (C): N 121.036 121.036 126.897 -5.861 RESID 122 (C): HA 5.571 5.571 4.796 0.775 RESID 122 (C): CA 57.052 57.052 58.178 -1.126 RESID 122 (C): CB 30.834 30.834 28.350 2.484 RESID 123 (Y): N 127.672 127.672 127.498 0.174 RESID 123 (Y): HA 5.010 5.010 4.858 0.152 RESID 123 (Y): CA 57.169 57.169 57.046 0.123 RESID 123 (Y): CB 41.408 41.408 42.104 -0.696 RESID 124 (T): N 120.833 120.833 117.297 3.536 RESID 124 (T): HA 4.987 4.987 4.455 0.532 RESID 124 (T): CA 57.153 57.153 61.064 -3.911 RESID 124 (T): CB 68.607 68.607 71.117 -2.510 RESID 125 (G): N 114.347 114.347 111.029 3.318 RESID 125 (G): CA 46.328 46.328 46.766 -0.438 RESID 126 (W): N 119.918 119.918 121.601 -1.683 RESID 126 (W): HA 4.070 4.070 4.059 0.011 RESID 126 (W): CA 60.564 60.564 59.070 1.494 RESID 126 (W): CB 29.639 29.639 29.206 0.433 RESID 127 (Y): N 113.911 113.911 111.931 1.980 RESID 127 (Y): HA 4.994 4.994 4.722 0.272 RESID 127 (Y): CA 53.384 53.384 57.886 -4.503 RESID 127 (Y): CB 38.584 38.584 39.772 -1.188 RESID 128 (G): N 105.181 105.181 106.922 -1.741 RESID 128 (G): CA 45.189 45.189 44.517 0.672 RESID 129 (Y): N 116.588 116.588 121.895 -5.307 RESID 129 (Y): HA 4.664 4.664 4.241 0.423 RESID 129 (Y): CA 59.565 59.565 58.557 1.008 RESID 129 (Y): CB 38.853 38.853 35.730 3.123 RESID 130 (D): N 115.195 115.195 120.805 -5.610 RESID 130 (D): HA 4.385 4.385 4.660 -0.275 RESID 130 (D): CA 53.130 53.130 54.407 -1.276 RESID 130 (D): CB 38.685 38.685 42.384 -3.699 RESID 131 (L): N 124.887 124.887 123.345 1.542 RESID 131 (L): HA 4.481 4.481 4.882 -0.401 RESID 131 (L): CA 53.605 53.605 52.418 1.187 RESID 131 (L): CB 42.441 42.441 42.835 -0.394 RESID 132 (P): HA 4.683 4.683 4.549 0.134 RESID 132 (P): CA 127.065 127.065 61.890 65.175 RESID 132 (P): CB 32.327 32.327 32.950 -0.623 RESID 133 (I): N 123.765 123.765 120.127 3.638 RESID 133 (I): HA 3.729 3.729 3.771 -0.042 RESID 133 (I): CA 64.860 64.860 62.976 1.884 RESID 133 (I): CB 38.063 38.063 38.041 0.022 RESID 134 (G): N 107.030 107.030 106.622 0.408 RESID 134 (G): CA 45.976 45.976 45.505 0.471 RESID 135 (E): N 116.566 116.566 121.253 -4.687 RESID 135 (E): HA 4.664 4.664 4.405 0.259 RESID 135 (E): CA 55.414 55.414 56.076 -0.662 RESID 135 (E): CB 30.195 30.195 29.140 1.055 RESID 136 (L): N 124.239 124.239 122.706 1.533 RESID 136 (L): HA 4.044 4.044 3.959 0.085 RESID 136 (L): CA 59.116 59.116 58.607 0.509 RESID 136 (L): CB 41.007 41.007 41.282 -0.275 RESID 137 (K): N 117.225 117.225 117.638 -0.413 RESID 137 (K): HA 3.863 3.863 3.804 0.059 RESID 137 (K): CA 60.455 60.455 59.486 0.969 RESID 137 (K): CB 31.203 31.203 30.856 0.347 RESID 138 (Q): N 118.718 118.718 119.477 -0.759 RESID 138 (Q): HA 4.052 4.052 4.079 -0.027 RESID 138 (Q): CA 57.875 57.875 58.618 -0.743 RESID 138 (Q): CB 28.235 28.235 27.820 0.415 RESID 139 (T): N 117.970 117.970 117.163 0.807 RESID 139 (T): HA 4.532 4.532 3.955 0.577 RESID 139 (T): CA 68.145 68.145 67.104 1.041 RESID 139 (T): CB 68.103 68.103 68.450 -0.347 RESID 140 (I): N 120.391 120.391 122.021 -1.630 RESID 140 (I): HA 3.727 3.727 3.845 -0.118 RESID 140 (I): CA 65.256 65.256 65.221 0.035 RESID 140 (I): CB 38.113 38.113 37.645 0.468 RESID 141 (Q): N 118.917 118.917 118.007 0.910 RESID 141 (Q): HA 4.015 4.015 3.903 0.112 RESID 141 (Q): CA 58.371 58.371 58.973 -0.602 RESID 141 (Q): CB 27.347 27.347 28.395 -1.048 RESID 142 (N): N 119.936 119.936 117.654 2.282 RESID 142 (N): HA 4.515 4.515 4.645 -0.130 RESID 142 (N): CA 55.799 55.799 56.158 -0.359 RESID 142 (N): CB 37.630 37.630 38.990 -1.360 RESID 143 (V): N 123.195 123.195 119.897 3.298 RESID 143 (V): HA 2.716 2.716 2.505 0.211 RESID 143 (V): CA 66.497 66.497 66.289 0.208 RESID 143 (V): CB 30.989 30.989 30.855 0.134 RESID 144 (K): N 120.348 120.348 117.837 2.511 RESID 144 (K): HA 3.881 3.881 4.086 -0.205 RESID 144 (K): CA 60.123 60.123 59.432 0.691 RESID 144 (K): CB 31.882 31.882 32.021 -0.139 RESID 145 (E): N 119.220 119.220 119.273 -0.053 RESID 145 (E): HA 4.183 4.183 4.049 0.134 RESID 145 (E): CA 59.178 59.178 59.255 -0.077 RESID 145 (E): CB 29.071 29.071 29.628 -0.557 RESID 146 (E): N 121.420 121.420 119.016 2.404 RESID 146 (E): HA 4.277 4.277 4.087 0.190 RESID 146 (E): CA 59.118 59.118 59.358 -0.240 RESID 146 (E): CB 28.342 28.342 29.703 -1.361 RESID 147 (N): N 119.197 119.197 117.154 2.043 RESID 147 (N): HA 4.568 4.568 4.601 -0.033 RESID 147 (N): CA 54.151 54.151 55.900 -1.749 RESID 147 (N): CB 37.373 37.373 37.849 -0.476 RESID 148 (A): N 123.672 123.672 120.966 2.706 RESID 148 (A): HA 4.123 4.123 4.463 -0.340 RESID 148 (A): CA 55.133 55.133 53.322 1.811 RESID 148 (A): CB 17.607 17.607 18.227 -0.620 RESID 149 (A): N 119.979 119.979 122.531 -2.552 RESID 149 (A): HA 4.261 4.261 4.088 0.173 RESID 149 (A): CA 54.645 54.645 54.261 0.384 RESID 149 (A): CB 17.738 17.738 19.142 -1.404 RESID 150 (F): N 119.592 119.592 120.559 -0.967 RESID 150 (F): HA 4.224 4.224 4.118 0.106 RESID 150 (F): CA 61.008 61.008 61.121 -0.113 RESID 150 (F): CB 39.062 39.062 39.346 -0.284 RESID 151 (K): N 116.869 116.869 115.998 0.871 RESID 151 (K): HA 3.906 3.906 4.041 -0.135 RESID 151 (K): CA 58.770 58.770 57.949 0.821 RESID 151 (K): CB 32.741 32.741 31.815 0.926 RESID 152 (E): N 115.868 115.868 119.847 -3.979 RESID 152 (E): HA 4.053 4.053 4.117 -0.064 RESID 152 (E): CA 58.656 58.656 58.487 0.169 RESID 152 (E): CB 29.753 29.753 30.156 -0.403 RESID 153 (I): N 110.437 110.437 116.949 -6.512 RESID 153 (I): HA 4.176 4.176 4.015 0.161 RESID 153 (I): CA 61.034 61.034 62.795 -1.762 RESID 153 (I): CB 39.272 39.272 39.484 -0.212 RESID 154 (H): N 117.779 117.779 117.532 0.247 RESID 154 (H): HA 5.174 5.174 4.819 0.355 RESID 154 (H): CA 51.616 51.616 52.828 -1.212 RESID 154 (H): CB 28.547 28.547 30.733 -2.186 N HA C CA CB H RESID 4 (E): 3.415 0.253 ----- 0.019 0.954 ----- RESID 5 (L): 2.235 0.363 ----- 0.005 0.502 ----- RESID 6 (T): 0.792 0.053 ----- -1.253 0.018 ----- RESID 7 (T): 1.208 -0.326 ----- 0.454 -2.247 ----- RESID 8 (Q): 1.518 ----- ----- -0.887 ----- ----- RESID 9 (D): -0.370 0.236 ----- -0.502 1.209 ----- RESID 10 (G): 3.595 ----- ----- -0.096 ----- ----- RESID 11 (E): -0.781 -0.100 ----- -0.280 1.314 ----- RESID 12 (D): 5.320 0.022 ----- -0.075 0.887 ----- RESID 13 (F): 6.626 -0.709 ----- 2.485 -0.006 ----- RESID 14 (K): -1.977 -0.259 ----- 1.376 -0.303 ----- RESID 15 (S): -0.867 0.102 ----- -0.766 -0.383 ----- RESID 16 (F): 2.441 -0.111 ----- 0.853 -1.218 ----- RESID 17 (L): 1.466 -0.146 ----- -0.515 -0.767 ----- RESID 18 (D): -3.390 -0.085 ----- -1.185 0.276 ----- RESID 19 (K): 2.027 -0.419 ----- 1.372 -0.220 ----- RESID 20 (F): -1.415 -0.477 ----- 0.789 0.417 ----- RESID 21 (T): -11.828 0.231 ----- -2.638 ----- ----- RESID 22 (S): -4.491 -0.715 ----- 1.038 1.086 ----- RESID 23 (S): -2.551 0.042 ----- -2.844 -1.930 ----- RESID 24 (A): 7.364 -0.806 ----- 2.082 -0.242 ----- RESID 25 (A): -3.091 -0.360 ----- 0.962 -0.533 ----- RESID 26 (F): -2.104 -0.463 ----- 1.980 -0.695 ----- RESID 27 (Q): 2.275 -0.850 ----- 0.674 -1.368 ----- RESID 28 (Y): -4.526 0.540 ----- 3.283 1.017 ----- RESID 29 (T): -3.444 0.105 ----- 1.638 0.877 ----- RESID 30 (R): -1.279 0.689 ----- -2.163 4.582 ----- RESID 31 (V): -1.430 -0.731 ----- -0.138 -1.571 ----- RESID 32 (K): -0.473 -0.375 ----- -1.835 -2.412 ----- RESID 33 (F): -0.935 -0.433 ----- 0.935 -0.289 ----- RESID 34 (P): ----- 2.798 ----- -0.185 1.202 ----- RESID 35 (L): 1.328 -0.453 ----- 0.989 -2.695 ----- RESID 36 (K): -1.017 -0.440 ----- 2.957 -0.402 ----- RESID 37 (T): -2.191 0.068 ----- 0.530 ----- ----- RESID 38 (P): ----- 0.563 ----- -0.688 0.085 ----- RESID 39 (I): 1.178 -0.096 ----- 0.009 ----- ----- RESID 40 (T): 0.527 -0.021 ----- 0.006 -0.066 ----- RESID 41 (L): -2.570 0.216 ----- -1.004 0.545 ----- RESID 42 (L): -4.800 0.364 ----- -1.208 1.498 ----- RESID 43 (A): -5.915 0.226 ----- -1.338 0.597 ----- RESID 44 (D): -2.189 -0.017 ----- -0.662 -0.512 ----- RESID 45 (D): -2.783 -0.005 ----- -1.259 -1.117 ----- RESID 46 (G): -1.328 ----- ----- -0.382 ----- ----- RESID 47 (E): -1.164 0.044 ----- 1.278 2.379 ----- RESID 48 (T): 0.189 -0.324 ----- 1.264 -1.622 ----- RESID 49 (E): -3.589 0.656 ----- -1.891 0.991 ----- RESID 50 (K): -2.403 -0.077 ----- -0.905 0.085 ----- RESID 51 (T): -3.750 0.183 ----- -2.101 1.403 ----- RESID 52 (F): 1.606 0.001 ----- -1.502 -0.712 ----- RESID 53 (P): ----- -0.271 ----- -0.640 -0.255 ----- RESID 54 (F): 4.940 0.228 ----- -0.838 -2.555 ----- RESID 55 (T): -7.060 0.252 ----- -0.060 -0.397 ----- RESID 56 (K): -1.916 -1.480 ----- 1.346 1.621 ----- RESID 57 (E): 1.690 0.196 ----- -1.898 -2.538 ----- RESID 58 (K): -4.400 0.044 ----- -0.510 0.788 ----- RESID 59 (W): -6.069 0.065 ----- 0.810 1.526 ----- RESID 60 (P): ----- 0.000 ----- -2.542 -2.665 ----- RESID 61 (L): -0.603 -0.495 ----- 0.835 -0.131 ----- RESID 62 (L): -1.212 0.337 ----- 0.207 3.091 ----- RESID 63 (D): -0.709 0.467 ----- -0.569 0.983 ----- RESID 64 (S): -0.615 -0.516 ----- 1.499 -0.375 ----- RESID 65 (E): 0.405 -0.358 ----- 0.301 -1.450 ----- RESID 66 (T): 2.464 -0.227 ----- 1.417 -0.474 ----- RESID 67 (M): -8.965 -0.134 ----- -2.075 -2.074 ----- RESID 68 (K): -3.493 -0.191 ----- 0.078 -1.061 ----- RESID 69 (E): -2.599 -0.312 ----- 0.182 0.548 ----- RESID 70 (E): -1.499 0.077 ----- 0.561 1.165 ----- RESID 71 (R): 2.385 0.359 ----- -0.160 -0.476 ----- RESID 72 (I): -2.142 0.175 ----- -0.389 2.339 ----- RESID 73 (T): -2.663 0.334 ----- -1.342 0.513 ----- RESID 74 (Q): -2.954 -0.033 ----- -0.182 -0.622 ----- RESID 75 (E): -4.055 0.074 ----- -0.226 0.026 ----- RESID 76 (E): -1.570 -0.047 ----- 0.640 -0.590 ----- RESID 77 (G): 0.854 ----- ----- 0.449 ----- ----- RESID 78 (G): -0.958 ----- ----- 0.071 ----- ----- RESID 79 (I): -0.837 0.353 ----- -0.936 1.925 ----- RESID 80 (Y): 0.541 1.161 ----- -0.085 2.342 ----- RESID 81 (V): 0.715 0.644 ----- -0.627 -1.051 ----- RESID 82 (S): 2.613 0.357 ----- -2.664 1.473 ----- RESID 83 (K): -5.238 -0.264 ----- 0.204 0.118 ----- RESID 84 (F): 2.450 -0.009 ----- 0.696 -1.620 ----- RESID 85 (T): 3.719 -0.244 ----- -0.066 -1.814 ----- RESID 86 (L): -1.451 -0.064 ----- 0.441 0.238 ----- RESID 87 (N): 5.681 0.286 ----- -0.710 0.413 ----- RESID 88 (E): -0.763 0.142 ----- 0.233 -0.471 ----- RESID 89 (P): ----- -0.113 ----- 1.256 0.133 ----- RESID 90 (K): -11.819 0.074 ----- -1.073 0.181 ----- RESID 91 (H): 3.413 0.818 ----- -2.470 -0.389 ----- RESID 92 (K): -0.900 0.339 ----- -1.955 1.312 ----- RESID 93 (I): -4.530 0.775 ----- 0.316 1.034 ----- RESID 94 (F): -0.508 -0.572 ----- 0.388 ----- ----- RESID 95 (E): 0.369 0.506 ----- 1.103 1.719 ----- RESID 96 (A): 2.729 0.473 ----- -2.155 2.409 ----- RESID 97 (G): -4.244 ----- ----- -0.471 ----- ----- RESID 98 (Y): 0.531 0.644 ----- -0.345 0.356 ----- RESID 99 (E): 3.655 -0.115 ----- 0.071 -0.057 ----- RESID 100 (E): 0.597 -0.415 ----- 1.105 -3.263 ----- RESID 101 (S): -1.787 0.258 ----- -1.671 0.741 ----- RESID 102 (E): 0.437 -0.105 ----- 0.536 -1.597 ----- RESID 103 (V): 1.819 -0.146 ----- -0.068 -0.166 ----- RESID 104 (D): -0.774 0.008 ----- 1.304 -0.924 ----- RESID 105 (L): 0.945 0.351 ----- -0.494 0.168 ----- RESID 106 (R): 2.190 0.798 ----- 0.080 -0.790 ----- RESID 107 (V): 3.932 0.270 ----- 0.969 -0.058 ----- RESID 108 (E): 2.913 0.068 ----- 0.316 -1.455 ----- RESID 109 (F): 2.034 0.370 ----- -0.482 1.374 ----- RESID 110 (E): -0.286 0.149 ----- 1.141 1.722 ----- RESID 111 (L): 3.254 -0.348 ----- -2.272 -1.986 ----- RESID 112 (Q): 3.350 -0.042 ----- 2.583 -1.474 ----- RESID 113 (A): -2.277 0.109 ----- -0.371 -0.309 ----- RESID 114 (D): -1.507 -0.106 ----- -1.540 -1.427 ----- RESID 115 (G): 1.164 ----- ----- 0.755 ----- ----- RESID 116 (K): -0.648 -0.227 ----- 0.309 -0.286 ----- RESID 117 (W): -2.057 ----- ----- -0.920 ----- ----- RESID 118 (Y): -8.323 0.099 ----- -0.327 1.153 ----- RESID 119 (V): -2.200 0.157 ----- -2.623 ----- ----- RESID 120 (V): -11.370 0.255 ----- -1.433 -0.326 ----- RESID 121 (D): 0.009 0.430 ----- -0.712 -0.398 ----- RESID 122 (C): -5.861 0.775 ----- -1.126 2.484 ----- RESID 123 (Y): 0.174 0.152 ----- 0.123 -0.696 ----- RESID 124 (T): 3.536 0.532 ----- -3.911 -2.510 ----- RESID 125 (G): 3.318 ----- ----- -0.438 ----- ----- RESID 126 (W): -1.683 0.011 ----- 1.494 0.433 ----- RESID 127 (Y): 1.980 0.272 ----- -4.503 -1.188 ----- RESID 128 (G): -1.741 ----- ----- 0.672 ----- ----- RESID 129 (Y): -5.307 0.423 ----- 1.008 3.123 ----- RESID 130 (D): -5.610 -0.275 ----- -1.276 -3.699 ----- RESID 131 (L): 1.542 -0.401 ----- 1.187 -0.394 ----- RESID 132 (P): ----- 0.134 ----- 65.175 -0.623 ----- RESID 133 (I): 3.638 -0.042 ----- 1.884 0.022 ----- RESID 134 (G): 0.408 ----- ----- 0.471 ----- ----- RESID 135 (E): -4.687 0.259 ----- -0.662 1.055 ----- RESID 136 (L): 1.533 0.085 ----- 0.509 -0.275 ----- RESID 137 (K): -0.413 0.059 ----- 0.969 0.347 ----- RESID 138 (Q): -0.759 -0.027 ----- -0.743 0.415 ----- RESID 139 (T): 0.807 0.577 ----- 1.041 -0.347 ----- RESID 140 (I): -1.630 -0.118 ----- 0.035 0.468 ----- RESID 141 (Q): 0.910 0.112 ----- -0.602 -1.048 ----- RESID 142 (N): 2.282 -0.130 ----- -0.359 -1.360 ----- RESID 143 (V): 3.298 0.211 ----- 0.208 0.134 ----- RESID 144 (K): 2.511 -0.205 ----- 0.691 -0.139 ----- RESID 145 (E): -0.053 0.134 ----- -0.077 -0.557 ----- RESID 146 (E): 2.404 0.190 ----- -0.240 -1.361 ----- RESID 147 (N): 2.043 -0.033 ----- -1.749 -0.476 ----- RESID 148 (A): 2.706 -0.340 ----- 1.811 -0.620 ----- RESID 149 (A): -2.552 0.173 ----- 0.384 -1.404 ----- RESID 150 (F): -0.967 0.106 ----- -0.113 -0.284 ----- RESID 151 (K): 0.871 -0.135 ----- 0.821 0.926 ----- RESID 152 (E): -3.979 -0.064 ----- 0.169 -0.403 ----- RESID 153 (I): -6.512 0.161 ----- -1.762 -0.212 ----- RESID 154 (H): 0.247 0.355 ----- -1.212 -2.186 ----- DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 146 Average Difference: 0.651 +/- 3.356 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 150 Average Difference: -0.061 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.440 ppm Count: 152 Average Difference: -0.273 +/- 5.451 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 136 Average Difference: 0.098 +/- 1.348 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 3 (S): N 114.847 114.847 117.717 -2.870 RESID 3 (S): HA 4.463 4.463 4.668 -0.205 RESID 3 (S): CA 58.340 58.340 57.831 0.509 RESID 3 (S): CB 63.457 63.457 65.858 -2.401 RESID 4 (E): N 121.498 121.498 120.737 0.761 RESID 4 (E): HA 4.332 4.332 4.585 -0.253 RESID 4 (E): CA 56.443 56.443 55.236 1.207 RESID 4 (E): CB 29.966 29.966 31.359 -1.393 RESID 5 (L): N 121.589 121.589 121.983 -0.394 RESID 5 (L): HA 4.437 4.437 4.251 0.186 RESID 5 (L): CA 55.019 55.019 55.947 -0.928 RESID 5 (L): CB 42.243 42.243 42.253 -0.010 RESID 6 (T): N 113.708 113.708 113.976 -0.268 RESID 6 (T): HA 4.470 4.470 3.957 0.513 RESID 6 (T): CA 61.409 61.409 63.358 -1.948 RESID 6 (T): CB 69.544 69.544 68.567 0.977 RESID 7 (T): N 114.945 114.945 113.941 1.004 RESID 7 (T): HA 4.415 4.415 3.830 0.585 RESID 7 (T): CA 61.435 61.435 64.252 -2.817 RESID 7 (T): CB 69.506 69.506 68.578 0.928 RESID 8 (Q): N 121.368 121.368 120.124 1.244 RESID 8 (Q): CA 55.684 55.684 55.472 0.212 RESID 9 (D): N 120.595 120.595 120.881 -0.286 RESID 9 (D): HA 4.647 4.647 4.629 0.018 RESID 9 (D): CA 54.115 54.115 54.096 0.020 RESID 9 (D): CB 41.328 41.328 41.381 -0.053 RESID 10 (G): N 106.984 106.984 106.411 0.573 RESID 10 (G): CA 44.495 44.495 44.441 0.055 RESID 11 (E): N 120.879 120.879 120.527 0.352 RESID 11 (E): HA 4.189 4.189 4.258 -0.069 RESID 11 (E): CA 56.510 56.510 57.044 -0.534 RESID 11 (E): CB 33.069 33.069 31.397 1.672 RESID 12 (D): N 126.686 126.686 123.611 3.075 RESID 12 (D): HA 4.750 4.750 4.521 0.229 RESID 12 (D): CA 54.347 54.347 53.633 0.714 RESID 12 (D): CB 42.771 42.771 41.941 0.830 RESID 13 (F): N 128.055 128.055 120.632 7.423 RESID 13 (F): HA 3.412 3.412 3.448 -0.036 RESID 13 (F): CA 62.551 62.551 61.721 0.830 RESID 13 (F): CB 38.833 38.833 38.605 0.228 RESID 14 (K): N 117.498 117.498 117.633 -0.135 RESID 14 (K): HA 3.581 3.581 3.781 -0.200 RESID 14 (K): CA 59.461 59.461 58.701 0.760 RESID 14 (K): CB 31.344 31.344 31.777 -0.433 RESID 15 (S): N 113.775 113.775 115.044 -1.269 RESID 15 (S): HA 4.167 4.167 4.131 0.036 RESID 15 (S): CA 61.099 61.099 62.196 -1.097 RESID 15 (S): CB 62.428 62.428 63.109 -0.681 RESID 16 (F): N 122.292 122.292 120.028 2.264 RESID 16 (F): HA 4.290 4.290 4.497 -0.207 RESID 16 (F): CA 59.773 59.773 59.406 0.367 RESID 16 (F): CB 37.175 37.175 38.592 -1.417 RESID 17 (L): N 122.472 122.472 120.905 1.567 RESID 17 (L): HA 2.850 2.850 3.452 -0.602 RESID 17 (L): CA 56.619 56.619 56.471 0.147 RESID 17 (L): CB 40.462 40.462 39.972 0.490 RESID 18 (D): N 117.331 117.331 121.074 -3.743 RESID 18 (D): HA 4.115 4.115 4.190 -0.075 RESID 18 (D): CA 56.395 56.395 57.289 -0.894 RESID 18 (D): CB 40.353 40.353 40.446 -0.093 RESID 19 (K): N 120.032 120.032 118.700 1.332 RESID 19 (K): HA 3.677 3.677 3.952 -0.275 RESID 19 (K): CA 59.067 59.067 58.778 0.289 RESID 19 (K): CB 31.936 31.936 31.944 -0.008 RESID 20 (F): N 119.607 119.607 120.582 -0.975 RESID 20 (F): HA 4.109 4.109 4.344 -0.235 RESID 20 (F): CA 62.090 62.090 61.156 0.934 RESID 20 (F): CB 40.469 40.469 39.443 1.026 RESID 21 (T): N 101.473 101.473 110.356 -8.883 RESID 21 (T): HA 4.259 4.259 4.453 -0.194 RESID 21 (T): CA 61.774 61.774 62.377 -0.604 RESID 22 (S): N 111.453 111.453 115.281 -3.828 RESID 22 (S): HA 4.165 4.165 4.322 -0.157 RESID 22 (S): CA 58.215 58.215 58.492 -0.277 RESID 22 (S): CB 64.570 64.570 64.716 -0.145 RESID 23 (S): N 114.184 114.184 117.368 -3.184 RESID 23 (S): HA 4.764 4.764 5.148 -0.384 RESID 23 (S): CA 55.669 55.669 58.066 -2.397 RESID 23 (S): CB 64.011 64.011 64.475 -0.464 RESID 24 (A): N 133.370 133.370 129.565 3.805 RESID 24 (A): HA 3.956 3.956 3.703 0.253 RESID 24 (A): CA 55.106 55.106 55.982 -0.876 RESID 24 (A): CB 19.835 19.835 19.122 0.713 RESID 25 (A): N 117.430 117.430 119.288 -1.858 RESID 25 (A): HA 4.317 4.317 4.525 -0.208 RESID 25 (A): CA 55.201 55.201 54.082 1.119 RESID 25 (A): CB 18.349 18.349 18.449 -0.100 RESID 26 (F): N 116.042 116.042 117.510 -1.468 RESID 26 (F): HA 4.310 4.310 4.528 -0.218 RESID 26 (F): CA 60.759 60.759 59.234 1.525 RESID 26 (F): CB 39.310 39.310 39.959 -0.649 RESID 27 (Q): N 121.820 121.820 119.487 2.333 RESID 27 (Q): HA 3.391 3.391 4.038 -0.647 RESID 27 (Q): CA 60.094 60.094 58.972 1.122 RESID 27 (Q): CB 27.457 27.457 28.474 -1.017 RESID 28 (Y): N 111.517 111.517 116.515 -4.998 RESID 28 (Y): HA 4.130 4.130 3.728 0.402 RESID 28 (Y): CA 62.357 62.357 60.015 2.342 RESID 28 (Y): CB 38.568 38.568 38.044 0.524 RESID 29 (T): N 106.324 106.324 113.319 -6.995 RESID 29 (T): HA 4.489 4.489 4.305 0.184 RESID 29 (T): CA 63.765 63.765 61.530 2.235 RESID 29 (T): CB 69.568 69.568 67.070 2.498 RESID 30 (R): N 117.696 117.696 119.421 -1.725 RESID 30 (R): HA 4.701 4.701 4.340 0.361 RESID 30 (R): CA 52.760 52.760 55.070 -2.310 RESID 30 (R): CB 35.047 35.047 30.304 4.743 RESID 31 (V): N 119.395 119.395 120.275 -0.880 RESID 31 (V): HA 4.230 4.230 4.779 -0.549 RESID 31 (V): CA 61.191 61.191 61.049 0.142 RESID 31 (V): CB 32.173 32.173 34.613 -2.440 RESID 32 (K): N 126.124 126.124 125.556 0.568 RESID 32 (K): HA 4.184 4.184 4.446 -0.262 RESID 32 (K): CA 53.958 53.958 56.429 -2.471 RESID 32 (K): CB 31.112 31.112 33.449 -2.337 RESID 33 (F): N 119.303 119.303 118.981 0.322 RESID 33 (F): HA 4.514 4.514 4.927 -0.413 RESID 33 (F): CA 56.272 56.272 55.289 0.982 RESID 33 (F): CB 40.378 40.378 40.355 0.022 RESID 34 (P): HA 4.968 4.968 2.691 2.277 RESID 34 (P): CA 61.633 61.633 62.303 -0.670 RESID 34 (P): CB 33.732 33.732 32.466 1.266 RESID 35 (L): N 120.016 120.016 119.170 0.846 RESID 35 (L): HA 4.222 4.222 4.555 -0.333 RESID 35 (L): CA 54.840 54.840 53.821 1.020 RESID 35 (L): CB 41.244 41.244 44.524 -3.280 RESID 36 (K): N 117.066 117.066 119.830 -2.764 RESID 36 (K): HA 3.975 3.975 4.199 -0.224 RESID 36 (K): CA 60.247 60.247 57.629 2.618 RESID 36 (K): CB 32.832 32.832 32.778 0.054 RESID 37 (T): N 117.574 117.574 113.665 3.909 RESID 37 (T): HA 4.797 4.797 4.783 0.014 RESID 37 (T): CA 60.396 60.396 59.063 1.333 RESID 38 (P): HA 5.019 5.019 4.657 0.362 RESID 38 (P): CA 61.923 61.923 61.797 0.126 RESID 38 (P): CB 32.631 32.631 33.263 -0.632 RESID 39 (I): N 119.949 119.949 116.402 3.547 RESID 39 (I): HA 4.239 4.239 4.163 0.076 RESID 39 (I): CA 62.133 62.133 62.443 -0.310 RESID 40 (T): N 123.962 123.962 112.078 11.884 RESID 40 (T): HA 5.057 5.057 3.908 1.149 RESID 40 (T): CA 62.262 62.262 63.184 -0.922 RESID 40 (T): CB 69.891 69.891 67.001 2.890 RESID 41 (L): N 125.633 125.633 123.014 2.619 RESID 41 (L): HA 5.102 5.102 4.596 0.506 RESID 41 (L): CA 52.638 52.638 53.670 -1.032 RESID 41 (L): CB 45.180 45.180 43.058 2.122 RESID 42 (L): N 120.788 120.788 126.174 -5.386 RESID 42 (L): HA 4.748 4.748 4.357 0.391 RESID 42 (L): CA 53.724 53.724 55.114 -1.390 RESID 42 (L): CB 44.384 44.384 42.278 2.107 RESID 43 (A): N 123.073 123.073 130.242 -7.169 RESID 43 (A): HA 4.430 4.430 4.262 0.168 RESID 43 (A): CA 51.288 51.288 52.580 -1.292 RESID 43 (A): CB 20.014 20.014 19.408 0.606 RESID 44 (D): N 118.196 118.196 118.376 -0.180 RESID 44 (D): HA 4.426 4.426 4.388 0.038 RESID 44 (D): CA 56.028 56.028 56.975 -0.947 RESID 44 (D): CB 40.210 40.210 40.513 -0.303 RESID 45 (D): N 115.018 115.018 117.588 -2.570 RESID 45 (D): HA 4.469 4.469 4.525 -0.056 RESID 45 (D): CA 53.794 53.794 54.406 -0.612 RESID 45 (D): CB 39.864 39.864 40.886 -1.022 RESID 46 (G): N 107.499 107.499 107.419 0.080 RESID 46 (G): CA 45.914 45.914 45.749 0.165 RESID 47 (E): N 117.331 117.331 115.878 1.453 RESID 47 (E): HA 4.531 4.531 4.378 0.153 RESID 47 (E): CA 56.938 56.938 56.204 0.734 RESID 47 (E): CB 33.133 33.133 30.107 3.026 RESID 48 (T): N 118.462 118.462 119.496 -1.034 RESID 48 (T): HA 4.243 4.243 4.243 0.000 RESID 48 (T): CA 62.834 62.834 63.428 -0.594 RESID 48 (T): CB 68.649 68.649 68.609 0.040 RESID 49 (E): N 123.834 123.834 127.830 -3.996 RESID 49 (E): HA 4.945 4.945 4.304 0.641 RESID 49 (E): CA 55.358 55.358 56.071 -0.713 RESID 49 (E): CB 31.395 31.395 30.014 1.381 RESID 50 (K): N 122.868 122.868 128.462 -5.594 RESID 50 (K): HA 4.641 4.641 4.522 0.119 RESID 50 (K): CA 54.111 54.111 54.755 -0.644 RESID 50 (K): CB 35.312 35.312 33.897 1.415 RESID 51 (T): N 111.386 111.386 115.996 -4.610 RESID 51 (T): HA 5.619 5.619 4.359 1.260 RESID 51 (T): CA 58.980 58.980 61.525 -2.545 RESID 51 (T): CB 71.277 71.277 69.442 1.835 RESID 52 (F): N 120.631 120.631 117.889 2.742 RESID 52 (F): HA 4.963 4.963 4.835 0.128 RESID 52 (F): CA 54.129 54.129 55.320 -1.191 RESID 52 (F): CB 41.049 41.049 40.433 0.616 RESID 53 (P): HA 4.448 4.448 4.685 -0.237 RESID 53 (P): CA 62.489 62.489 62.939 -0.450 RESID 53 (P): CB 32.240 32.240 32.329 -0.089 RESID 54 (F): N 128.034 128.034 122.488 5.546 RESID 54 (F): HA 4.828 4.828 4.652 0.176 RESID 54 (F): CA 55.509 55.509 58.063 -2.554 RESID 54 (F): CB 37.028 37.028 41.301 -4.273 RESID 55 (T): N 111.757 111.757 114.717 -2.960 RESID 55 (T): HA 4.413 4.413 4.189 0.224 RESID 55 (T): CA 60.578 60.578 59.721 0.857 RESID 55 (T): CB 69.447 69.447 71.395 -1.948 RESID 56 (K): N 118.734 118.734 121.077 -2.343 RESID 56 (K): HA 2.482 2.482 4.063 -1.581 RESID 56 (K): CA 59.381 59.381 58.605 0.776 RESID 56 (K): CB 33.250 33.250 32.214 1.036 RESID 57 (E): N 119.675 119.675 118.407 1.268 RESID 57 (E): HA 4.269 4.269 4.041 0.228 RESID 57 (E): CA 57.152 57.152 58.925 -1.774 RESID 57 (E): CB 26.950 26.950 29.248 -2.298 RESID 58 (K): N 114.700 114.700 116.661 -1.961 RESID 58 (K): HA 4.312 4.312 4.341 -0.029 RESID 58 (K): CA 55.595 55.595 55.360 0.235 RESID 58 (K): CB 32.011 32.011 32.124 -0.113 RESID 59 (W): N 118.204 118.204 123.537 -5.333 RESID 59 (W): HA 5.099 5.099 4.965 0.134 RESID 59 (W): CA 55.577 55.577 54.594 0.983 RESID 59 (W): CB 32.037 32.037 29.416 2.621 RESID 60 (P): HA 4.263 4.263 4.392 -0.129 RESID 60 (P): CA 59.721 59.721 62.566 -2.845 RESID 60 (P): CB 29.849 29.849 32.338 -2.489 RESID 61 (L): N 123.758 123.758 125.343 -1.585 RESID 61 (L): HA 3.639 3.639 4.317 -0.678 RESID 61 (L): CA 54.875 54.875 54.177 0.698 RESID 61 (L): CB 40.815 40.815 40.325 0.490 RESID 62 (L): N 124.052 124.052 124.504 -0.452 RESID 62 (L): HA 4.355 4.355 4.349 0.006 RESID 62 (L): CA 53.992 53.992 55.498 -1.506 RESID 62 (L): CB 44.686 44.686 42.877 1.809 RESID 63 (D): N 117.271 117.271 119.029 -1.758 RESID 63 (D): HA 5.033 5.033 5.104 -0.071 RESID 63 (D): CA 51.101 51.101 52.634 -1.533 RESID 63 (D): CB 43.345 43.345 44.186 -0.841 RESID 64 (S): N 112.856 112.856 115.710 -2.854 RESID 64 (S): HA 3.865 3.865 4.223 -0.358 RESID 64 (S): CA 60.910 60.910 61.485 -0.575 RESID 64 (S): CB 62.378 62.378 63.125 -0.747 RESID 65 (E): N 120.070 120.070 120.069 0.001 RESID 65 (E): HA 4.018 4.018 4.154 -0.136 RESID 65 (E): CA 58.343 58.343 58.872 -0.529 RESID 65 (E): CB 28.887 28.887 29.153 -0.266 RESID 66 (T): N 115.852 115.852 114.704 1.148 RESID 66 (T): HA 3.991 3.991 4.338 -0.347 RESID 66 (T): CA 65.804 65.804 64.234 1.570 RESID 66 (T): CB 68.451 68.451 69.437 -0.986 RESID 67 (M): N 113.585 113.585 120.293 -6.708 RESID 67 (M): HA 4.267 4.267 4.032 0.235 RESID 67 (M): CA 52.135 52.135 54.601 -2.466 RESID 67 (M): CB 28.963 28.963 32.974 -4.011 RESID 68 (K): N 118.462 118.462 121.050 -2.588 RESID 68 (K): HA 4.370 4.370 4.555 -0.185 RESID 68 (K): CA 55.482 55.482 54.864 0.618 RESID 68 (K): CB 34.179 34.179 34.734 -0.555 RESID 69 (E): N 121.700 121.700 120.111 1.589 RESID 69 (E): HA 4.524 4.524 4.774 -0.250 RESID 69 (E): CA 55.942 55.942 55.356 0.586 RESID 69 (E): CB 30.424 30.424 32.228 -1.804 RESID 70 (E): N 123.445 123.445 122.108 1.337 RESID 70 (E): HA 4.697 4.697 4.586 0.111 RESID 70 (E): CA 55.473 55.473 55.224 0.249 RESID 70 (E): CB 33.162 33.162 32.694 0.468 RESID 71 (R): N 122.150 122.150 120.766 1.384 RESID 71 (R): HA 5.151 5.151 5.065 0.086 RESID 71 (R): CA 55.448 55.448 55.435 0.013 RESID 71 (R): CB 31.703 31.703 32.506 -0.803 RESID 72 (I): N 125.686 125.686 128.340 -2.654 RESID 72 (I): HA 4.596 4.596 4.392 0.204 RESID 72 (I): CA 59.512 59.512 60.653 -1.141 RESID 72 (I): CB 41.095 41.095 38.169 2.926 RESID 73 (T): N 121.600 121.600 122.684 -1.084 RESID 73 (T): HA 4.603 4.603 4.491 0.112 RESID 73 (T): CA 61.937 61.937 62.098 -0.161 RESID 73 (T): CB 68.669 68.669 69.121 -0.452 RESID 74 (Q): N 124.607 124.607 125.112 -0.505 RESID 74 (Q): HA 4.581 4.581 4.604 -0.023 RESID 74 (Q): CA 54.689 54.689 55.158 -0.469 RESID 74 (Q): CB 29.490 29.490 31.174 -1.684 RESID 75 (E): N 122.962 122.962 120.013 2.949 RESID 75 (E): HA 4.059 4.059 4.388 -0.329 RESID 75 (E): CA 58.845 58.845 56.950 1.895 RESID 75 (E): CB 29.573 29.573 30.153 -0.580 RESID 76 (E): N 115.466 115.466 120.414 -4.948 RESID 76 (E): HA 4.308 4.308 4.461 -0.153 RESID 76 (E): CA 56.777 56.777 55.930 0.847 RESID 76 (E): CB 29.072 29.072 30.476 -1.404 RESID 77 (G): N 106.771 106.771 108.348 -1.577 RESID 77 (G): CA 45.014 45.014 44.973 0.041 RESID 78 (G): N 108.535 108.535 107.936 0.599 RESID 78 (G): CA 44.707 44.707 45.022 -0.315 RESID 79 (I): N 121.066 121.066 121.000 0.066 RESID 79 (I): HA 4.807 4.807 4.420 0.387 RESID 79 (I): CA 60.343 60.343 61.535 -1.192 RESID 79 (I): CB 39.220 39.220 38.004 1.216 RESID 80 (Y): N 130.709 130.709 129.900 0.809 RESID 80 (Y): HA 4.264 4.264 4.411 -0.147 RESID 80 (Y): CA 58.161 58.161 58.913 -0.752 RESID 80 (Y): CB 40.621 40.621 40.045 0.576 RESID 81 (V): N 126.965 126.965 125.792 1.173 RESID 81 (V): HA 4.854 4.854 4.543 0.311 RESID 81 (V): CA 60.457 60.457 61.375 -0.918 RESID 81 (V): CB 35.004 35.004 34.940 0.064 RESID 82 (S): N 120.914 120.914 121.801 -0.887 RESID 82 (S): HA 5.185 5.185 5.271 -0.086 RESID 82 (S): CA 55.260 55.260 56.735 -1.475 RESID 82 (S): CB 64.785 64.785 65.043 -0.258 RESID 83 (K): N 119.415 119.415 121.813 -2.398 RESID 83 (K): HA 4.778 4.778 4.615 0.163 RESID 83 (K): CA 54.759 54.759 55.590 -0.832 RESID 83 (K): CB 35.514 35.514 35.421 0.093 RESID 84 (F): N 119.220 119.220 118.332 0.888 RESID 84 (F): HA 5.441 5.441 5.124 0.317 RESID 84 (F): CA 58.414 58.414 57.242 1.172 RESID 84 (F): CB 37.523 37.523 38.773 -1.250 RESID 85 (T): N 119.257 119.257 114.429 4.828 RESID 85 (T): HA 4.057 4.057 4.205 -0.148 RESID 85 (T): CA 62.660 62.660 63.353 -0.693 RESID 85 (T): CB 67.698 67.698 69.490 -1.792 RESID 86 (L): N 121.612 121.612 121.768 -0.156 RESID 86 (L): HA 4.598 4.598 4.701 -0.103 RESID 86 (L): CA 55.245 55.245 55.135 0.110 RESID 86 (L): CB 44.657 44.657 45.057 -0.400 RESID 87 (N): N 127.684 127.684 121.906 5.778 RESID 87 (N): HA 5.011 5.011 4.772 0.239 RESID 87 (N): CA 51.299 51.299 52.554 -1.255 RESID 87 (N): CB 38.595 38.595 38.988 -0.393 RESID 88 (E): N 120.509 120.509 121.769 -1.260 RESID 88 (E): HA 4.857 4.857 4.457 0.400 RESID 88 (E): CA 54.382 54.382 55.765 -1.383 RESID 88 (E): CB 29.808 29.808 30.145 -0.337 RESID 89 (P): HA 4.381 4.381 4.614 -0.233 RESID 89 (P): CA 65.898 65.898 65.056 0.842 RESID 89 (P): CB 32.351 32.351 32.319 0.032 RESID 90 (K): N 107.288 107.288 113.575 -6.287 RESID 90 (K): HA 4.684 4.684 4.596 0.088 RESID 90 (K): CA 54.979 54.979 56.033 -1.054 RESID 90 (K): CB 32.994 32.994 33.558 -0.564 RESID 91 (H): N 119.523 119.523 119.629 -0.106 RESID 91 (H): HA 5.777 5.777 5.272 0.505 RESID 91 (H): CA 53.705 53.705 54.886 -1.181 RESID 91 (H): CB 32.194 32.194 31.554 0.640 RESID 92 (K): N 122.527 122.527 127.793 -5.266 RESID 92 (K): HA 5.129 5.129 4.950 0.179 RESID 92 (K): CA 54.291 54.291 54.796 -0.505 RESID 92 (K): CB 37.479 37.479 31.619 5.861 RESID 93 (I): N 121.564 121.564 122.998 -1.434 RESID 93 (I): HA 5.310 5.310 4.102 1.208 RESID 93 (I): CA 61.137 61.137 62.542 -1.405 RESID 93 (I): CB 41.088 41.088 38.338 2.750 RESID 94 (F): N 128.955 128.955 129.455 -0.500 RESID 94 (F): HA 4.900 4.900 5.308 -0.408 RESID 94 (F): CA 55.843 55.843 56.100 -0.257 RESID 95 (E): N 124.809 124.809 124.241 0.568 RESID 95 (E): HA 5.418 5.418 5.092 0.326 RESID 95 (E): CA 54.481 54.481 54.101 0.380 RESID 95 (E): CB 35.160 35.160 33.941 1.219 RESID 96 (A): N 123.759 123.759 121.751 2.008 RESID 96 (A): HA 5.379 5.379 5.168 0.211 RESID 96 (A): CA 49.541 49.541 50.912 -1.371 RESID 96 (A): CB 23.830 23.830 22.164 1.666 RESID 97 (G): N 106.592 106.592 109.316 -2.724 RESID 97 (G): CA 45.435 45.435 45.356 0.079 RESID 98 (Y): N 119.250 119.250 118.823 0.427 RESID 98 (Y): HA 4.818 4.818 4.689 0.129 RESID 98 (Y): CA 59.387 59.387 57.708 1.679 RESID 98 (Y): CB 38.122 38.122 40.275 -2.153 RESID 99 (E): N 123.080 123.080 123.642 -0.562 RESID 99 (E): HA 4.009 4.009 4.103 -0.094 RESID 99 (E): CA 58.409 58.409 58.583 -0.174 RESID 99 (E): CB 30.254 30.254 29.814 0.439 RESID 100 (E): N 116.459 116.459 115.762 0.697 RESID 100 (E): HA 4.036 4.036 4.504 -0.468 RESID 100 (E): CA 57.404 57.404 56.338 1.066 RESID 100 (E): CB 27.576 27.576 30.952 -3.376 RESID 101 (S): N 113.069 113.069 115.027 -1.958 RESID 101 (S): HA 4.839 4.839 4.675 0.164 RESID 101 (S): CA 56.024 56.024 57.259 -1.235 RESID 101 (S): CB 64.806 64.806 64.684 0.122 RESID 102 (E): N 120.439 120.439 120.224 0.215 RESID 102 (E): HA 4.389 4.389 4.478 -0.089 RESID 102 (E): CA 55.804 55.804 55.592 0.212 RESID 102 (E): CB 29.985 29.985 30.761 -0.775 RESID 103 (V): N 118.899 118.899 114.701 4.198 RESID 103 (V): HA 4.086 4.086 4.267 -0.181 RESID 103 (V): CA 62.699 62.699 61.580 1.119 RESID 103 (V): CB 32.261 32.261 33.149 -0.888 RESID 104 (D): N 120.965 120.965 121.277 -0.312 RESID 104 (D): HA 5.003 5.003 4.916 0.087 RESID 104 (D): CA 54.914 54.914 53.920 0.994 RESID 104 (D): CB 42.791 42.791 43.396 -0.605 RESID 105 (L): N 120.365 120.365 119.099 1.266 RESID 105 (L): HA 5.295 5.295 5.148 0.147 RESID 105 (L): CA 54.431 54.431 54.945 -0.514 RESID 105 (L): CB 46.001 46.001 44.832 1.169 RESID 106 (R): N 126.289 126.289 125.563 0.726 RESID 106 (R): HA 5.825 5.825 5.109 0.716 RESID 106 (R): CA 54.672 54.672 54.785 -0.113 RESID 106 (R): CB 33.920 33.920 33.316 0.604 RESID 107 (V): N 126.145 126.145 122.246 3.899 RESID 107 (V): HA 4.679 4.679 4.420 0.259 RESID 107 (V): CA 61.671 61.671 61.280 0.391 RESID 107 (V): CB 35.350 35.350 35.405 -0.055 RESID 108 (E): N 127.093 127.093 122.925 4.168 RESID 108 (E): HA 5.267 5.267 4.949 0.318 RESID 108 (E): CA 54.761 54.761 54.124 0.637 RESID 108 (E): CB 32.567 32.567 34.428 -1.861 RESID 109 (F): N 124.592 124.592 117.945 6.647 RESID 109 (F): HA 6.028 6.028 5.266 0.762 RESID 109 (F): CA 55.945 55.945 57.523 -1.578 RESID 109 (F): CB 43.099 43.099 41.710 1.389 RESID 110 (E): N 122.143 122.143 123.545 -1.402 RESID 110 (E): HA 5.193 5.193 5.093 0.100 RESID 110 (E): CA 55.443 55.443 55.299 0.144 RESID 110 (E): CB 35.816 35.816 31.869 3.947 RESID 111 (L): N 129.616 129.616 126.677 2.939 RESID 111 (L): HA 3.808 3.808 3.461 0.347 RESID 111 (L): CA 53.470 53.470 54.395 -0.924 RESID 111 (L): CB 40.400 40.400 40.654 -0.254 RESID 112 (Q): N 124.742 124.742 124.889 -0.147 RESID 112 (Q): HA 4.439 4.439 4.358 0.081 RESID 112 (Q): CA 55.802 55.802 54.497 1.305 RESID 112 (Q): CB 28.753 28.753 30.019 -1.266 RESID 113 (A): N 121.195 121.195 124.491 -3.296 RESID 113 (A): HA 4.048 4.048 3.941 0.107 RESID 113 (A): CA 54.518 54.518 54.346 0.172 RESID 113 (A): CB 18.199 18.199 18.302 -0.103 RESID 114 (D): N 114.525 114.525 118.297 -3.772 RESID 114 (D): HA 4.399 4.399 4.448 -0.049 RESID 114 (D): CA 52.908 52.908 54.084 -1.176 RESID 114 (D): CB 39.058 39.058 40.822 -1.764 RESID 115 (G): N 107.526 107.526 106.177 1.349 RESID 115 (G): CA 45.784 45.784 45.193 0.591 RESID 116 (K): N 118.818 118.818 120.402 -1.584 RESID 116 (K): HA 4.450 4.450 4.771 -0.321 RESID 116 (K): CA 54.171 54.171 54.206 -0.035 RESID 116 (K): CB 35.039 35.039 35.736 -0.697 RESID 117 (W): N 118.939 118.939 123.796 -4.857 RESID 117 (W): CA 56.956 56.956 56.901 0.055 RESID 118 (Y): N 112.644 112.644 119.674 -7.030 RESID 118 (Y): HA 5.277 5.277 5.067 0.210 RESID 118 (Y): CA 56.219 56.219 57.041 -0.822 RESID 118 (Y): CB 43.282 43.282 41.809 1.473 RESID 119 (V): N 119.842 119.842 121.371 -1.529 RESID 119 (V): HA 4.515 4.515 4.230 0.285 RESID 119 (V): CA 62.442 62.442 63.585 -1.143 RESID 120 (V): N 114.552 114.552 114.228 0.324 RESID 120 (V): HA 4.738 4.738 4.626 0.112 RESID 120 (V): CA 59.595 59.595 60.989 -1.395 RESID 120 (V): CB 32.852 32.852 32.986 -0.134 RESID 121 (D): N 118.234 118.234 119.593 -1.359 RESID 121 (D): HA 5.263 5.263 5.253 0.010 RESID 121 (D): CA 53.663 53.663 53.763 -0.100 RESID 121 (D): CB 43.887 43.887 44.421 -0.534 RESID 122 (C): N 121.036 121.036 118.655 2.381 RESID 122 (C): HA 5.571 5.571 4.757 0.814 RESID 122 (C): CA 57.052 57.052 56.997 0.055 RESID 122 (C): CB 30.834 30.834 27.986 2.848 RESID 123 (Y): N 127.672 127.672 124.301 3.371 RESID 123 (Y): HA 5.010 5.010 4.483 0.527 RESID 123 (Y): CA 57.169 57.169 59.449 -2.280 RESID 123 (Y): CB 41.408 41.408 39.503 1.905 RESID 124 (T): N 120.833 120.833 121.982 -1.149 RESID 124 (T): HA 4.987 4.987 4.859 0.128 RESID 124 (T): CA 57.153 57.153 60.022 -2.869 RESID 124 (T): CB 68.607 68.607 71.059 -2.452 RESID 125 (G): N 114.347 114.347 113.095 1.252 RESID 125 (G): CA 46.328 46.328 46.924 -0.596 RESID 126 (W): N 119.918 119.918 121.883 -1.965 RESID 126 (W): HA 4.070 4.070 4.059 0.011 RESID 126 (W): CA 60.564 60.564 59.446 1.118 RESID 126 (W): CB 29.639 29.639 29.347 0.292 RESID 127 (Y): N 113.911 113.911 114.140 -0.229 RESID 127 (Y): HA 4.994 4.994 4.773 0.221 RESID 127 (Y): CA 53.384 53.384 57.459 -4.075 RESID 127 (Y): CB 38.584 38.584 37.978 0.605 RESID 128 (G): N 105.181 105.181 107.161 -1.980 RESID 128 (G): CA 45.189 45.189 43.901 1.288 RESID 129 (Y): N 116.588 116.588 118.998 -2.410 RESID 129 (Y): HA 4.664 4.664 4.534 0.130 RESID 129 (Y): CA 59.565 59.565 59.877 -0.312 RESID 129 (Y): CB 38.853 38.853 38.532 0.321 RESID 130 (D): N 115.195 115.195 117.747 -2.552 RESID 130 (D): HA 4.385 4.385 4.666 -0.281 RESID 130 (D): CA 53.130 53.130 55.437 -2.307 RESID 130 (D): CB 38.685 38.685 41.556 -2.871 RESID 131 (L): N 124.887 124.887 121.301 3.586 RESID 131 (L): HA 4.481 4.481 4.887 -0.406 RESID 131 (L): CA 53.605 53.605 51.752 1.853 RESID 131 (L): CB 42.441 42.441 44.066 -1.625 RESID 132 (P): HA 4.683 4.683 4.762 -0.079 RESID 132 (P): CA 127.065 127.065 61.536 65.529 RESID 132 (P): CB 32.327 32.327 33.257 -0.930 RESID 133 (I): N 123.765 123.765 120.843 2.922 RESID 133 (I): HA 3.729 3.729 3.907 -0.178 RESID 133 (I): CA 64.860 64.860 63.265 1.595 RESID 133 (I): CB 38.063 38.063 38.177 -0.114 RESID 134 (G): N 107.030 107.030 104.521 2.509 RESID 134 (G): CA 45.976 45.976 44.680 1.296 RESID 135 (E): N 116.566 116.566 119.877 -3.311 RESID 135 (E): HA 4.664 4.664 4.568 0.096 RESID 135 (E): CA 55.414 55.414 56.245 -0.831 RESID 135 (E): CB 30.195 30.195 30.380 -0.185 RESID 136 (L): N 124.239 124.239 121.773 2.466 RESID 136 (L): HA 4.044 4.044 4.001 0.043 RESID 136 (L): CA 59.116 59.116 58.770 0.346 RESID 136 (L): CB 41.007 41.007 41.740 -0.733 RESID 137 (K): N 117.225 117.225 115.576 1.649 RESID 137 (K): HA 3.863 3.863 3.782 0.081 RESID 137 (K): CA 60.455 60.455 59.120 1.335 RESID 137 (K): CB 31.203 31.203 31.258 -0.055 RESID 138 (Q): N 118.718 118.718 119.544 -0.826 RESID 138 (Q): HA 4.052 4.052 4.148 -0.096 RESID 138 (Q): CA 57.875 57.875 58.398 -0.523 RESID 138 (Q): CB 28.235 28.235 28.424 -0.189 RESID 139 (T): N 117.970 117.970 117.982 -0.012 RESID 139 (T): HA 4.532 4.532 3.860 0.672 RESID 139 (T): CA 68.145 68.145 66.831 1.314 RESID 139 (T): CB 68.103 68.103 68.453 -0.350 RESID 140 (I): N 120.391 120.391 120.972 -0.581 RESID 140 (I): HA 3.727 3.727 3.912 -0.185 RESID 140 (I): CA 65.256 65.256 64.431 0.824 RESID 140 (I): CB 38.113 38.113 37.528 0.585 RESID 141 (Q): N 118.917 118.917 118.694 0.223 RESID 141 (Q): HA 4.015 4.015 3.899 0.116 RESID 141 (Q): CA 58.371 58.371 59.097 -0.726 RESID 141 (Q): CB 27.347 27.347 28.162 -0.815 RESID 142 (N): N 119.936 119.936 117.722 2.214 RESID 142 (N): HA 4.515 4.515 4.620 -0.105 RESID 142 (N): CA 55.799 55.799 56.014 -0.215 RESID 142 (N): CB 37.630 37.630 38.496 -0.866 RESID 143 (V): N 123.195 123.195 119.301 3.894 RESID 143 (V): HA 2.716 2.716 3.378 -0.662 RESID 143 (V): CA 66.497 66.497 66.094 0.404 RESID 143 (V): CB 30.989 30.989 31.226 -0.237 RESID 144 (K): N 120.348 120.348 118.646 1.702 RESID 144 (K): HA 3.881 3.881 3.964 -0.083 RESID 144 (K): CA 60.123 60.123 59.544 0.579 RESID 144 (K): CB 31.882 31.882 32.154 -0.272 RESID 145 (E): N 119.220 119.220 118.210 1.010 RESID 145 (E): HA 4.183 4.183 4.207 -0.024 RESID 145 (E): CA 59.178 59.178 58.842 0.336 RESID 145 (E): CB 29.071 29.071 29.958 -0.887 RESID 146 (E): N 121.420 121.420 120.132 1.288 RESID 146 (E): HA 4.277 4.277 4.047 0.230 RESID 146 (E): CA 59.118 59.118 59.625 -0.507 RESID 146 (E): CB 28.342 28.342 29.358 -1.016 RESID 147 (N): N 119.197 119.197 116.582 2.615 RESID 147 (N): HA 4.568 4.568 4.578 -0.010 RESID 147 (N): CA 54.151 54.151 55.450 -1.299 RESID 147 (N): CB 37.373 37.373 37.935 -0.562 RESID 148 (A): N 123.672 123.672 123.083 0.589 RESID 148 (A): HA 4.123 4.123 4.349 -0.226 RESID 148 (A): CA 55.133 55.133 54.888 0.245 RESID 148 (A): CB 17.607 17.607 18.362 -0.755 RESID 149 (A): N 119.979 119.979 122.184 -2.205 RESID 149 (A): HA 4.261 4.261 4.103 0.158 RESID 149 (A): CA 54.645 54.645 54.947 -0.301 RESID 149 (A): CB 17.738 17.738 18.347 -0.609 RESID 150 (F): N 119.592 119.592 119.526 0.066 RESID 150 (F): HA 4.224 4.224 4.199 0.025 RESID 150 (F): CA 61.008 61.008 61.168 -0.160 RESID 150 (F): CB 39.062 39.062 39.412 -0.350 RESID 151 (K): N 116.869 116.869 118.815 -1.946 RESID 151 (K): HA 3.906 3.906 4.248 -0.342 RESID 151 (K): CA 58.770 58.770 58.860 -0.090 RESID 151 (K): CB 32.741 32.741 32.141 0.600 RESID 152 (E): N 115.868 115.868 119.593 -3.725 RESID 152 (E): HA 4.053 4.053 4.171 -0.118 RESID 152 (E): CA 58.656 58.656 58.566 0.090 RESID 152 (E): CB 29.753 29.753 29.742 0.011 RESID 153 (I): N 110.437 110.437 117.498 -7.061 RESID 153 (I): HA 4.176 4.176 4.033 0.143 RESID 153 (I): CA 61.034 61.034 62.438 -1.404 RESID 153 (I): CB 39.272 39.272 40.131 -0.859 RESID 154 (H): N 117.779 117.779 118.114 -0.335 RESID 154 (H): HA 5.174 5.174 5.142 0.032 RESID 154 (H): CA 51.616 51.616 53.492 -1.876 RESID 154 (H): CB 28.547 28.547 30.484 -1.937 N HA C CA CB H RESID 4 (E): 0.761 -0.253 ----- 1.207 -1.393 ----- RESID 5 (L): -0.394 0.186 ----- -0.928 -0.010 ----- RESID 6 (T): -0.268 0.513 ----- -1.948 0.977 ----- RESID 7 (T): 1.004 0.585 ----- -2.817 0.928 ----- RESID 8 (Q): 1.244 ----- ----- 0.212 ----- ----- RESID 9 (D): -0.286 0.018 ----- 0.020 -0.053 ----- RESID 10 (G): 0.573 ----- ----- 0.055 ----- ----- RESID 11 (E): 0.352 -0.069 ----- -0.534 1.672 ----- RESID 12 (D): 3.075 0.229 ----- 0.714 0.830 ----- RESID 13 (F): 7.423 -0.036 ----- 0.830 0.228 ----- RESID 14 (K): -0.135 -0.200 ----- 0.760 -0.433 ----- RESID 15 (S): -1.269 0.036 ----- -1.097 -0.681 ----- RESID 16 (F): 2.264 -0.207 ----- 0.367 -1.417 ----- RESID 17 (L): 1.567 -0.602 ----- 0.147 0.490 ----- RESID 18 (D): -3.743 -0.075 ----- -0.894 -0.093 ----- RESID 19 (K): 1.332 -0.275 ----- 0.289 -0.008 ----- RESID 20 (F): -0.975 -0.235 ----- 0.934 1.026 ----- RESID 21 (T): -8.883 -0.194 ----- -0.604 ----- ----- RESID 22 (S): -3.828 -0.157 ----- -0.277 -0.145 ----- RESID 23 (S): -3.184 -0.384 ----- -2.397 -0.464 ----- RESID 24 (A): 3.805 0.253 ----- -0.876 0.713 ----- RESID 25 (A): -1.858 -0.208 ----- 1.119 -0.100 ----- RESID 26 (F): -1.468 -0.218 ----- 1.525 -0.649 ----- RESID 27 (Q): 2.333 -0.647 ----- 1.122 -1.017 ----- RESID 28 (Y): -4.998 0.402 ----- 2.342 0.524 ----- RESID 29 (T): -6.995 0.184 ----- 2.235 2.498 ----- RESID 30 (R): -1.725 0.361 ----- -2.310 4.743 ----- RESID 31 (V): -0.880 -0.549 ----- 0.142 -2.440 ----- RESID 32 (K): 0.568 -0.262 ----- -2.471 -2.337 ----- RESID 33 (F): 0.322 -0.413 ----- 0.982 0.022 ----- RESID 34 (P): ----- 2.277 ----- -0.670 1.266 ----- RESID 35 (L): 0.846 -0.333 ----- 1.020 -3.280 ----- RESID 36 (K): -2.764 -0.224 ----- 2.618 0.054 ----- RESID 37 (T): 3.909 0.014 ----- 1.333 ----- ----- RESID 38 (P): ----- 0.362 ----- 0.126 -0.632 ----- RESID 39 (I): 3.547 0.076 ----- -0.310 ----- ----- RESID 40 (T): 11.884 1.149 ----- -0.922 2.890 ----- RESID 41 (L): 2.619 0.506 ----- -1.032 2.122 ----- RESID 42 (L): -5.386 0.391 ----- -1.390 2.107 ----- RESID 43 (A): -7.169 0.168 ----- -1.292 0.606 ----- RESID 44 (D): -0.180 0.038 ----- -0.947 -0.303 ----- RESID 45 (D): -2.570 -0.056 ----- -0.612 -1.022 ----- RESID 46 (G): 0.080 ----- ----- 0.165 ----- ----- RESID 47 (E): 1.453 0.153 ----- 0.734 3.026 ----- RESID 48 (T): -1.034 0.000 ----- -0.594 0.040 ----- RESID 49 (E): -3.996 0.641 ----- -0.713 1.381 ----- RESID 50 (K): -5.594 0.119 ----- -0.644 1.415 ----- RESID 51 (T): -4.610 1.260 ----- -2.545 1.835 ----- RESID 52 (F): 2.742 0.128 ----- -1.191 0.616 ----- RESID 53 (P): ----- -0.237 ----- -0.450 -0.089 ----- RESID 54 (F): 5.546 0.176 ----- -2.554 -4.273 ----- RESID 55 (T): -2.960 0.224 ----- 0.857 -1.948 ----- RESID 56 (K): -2.343 -1.581 ----- 0.776 1.036 ----- RESID 57 (E): 1.268 0.228 ----- -1.774 -2.298 ----- RESID 58 (K): -1.961 -0.029 ----- 0.235 -0.113 ----- RESID 59 (W): -5.333 0.134 ----- 0.983 2.621 ----- RESID 60 (P): ----- -0.129 ----- -2.845 -2.489 ----- RESID 61 (L): -1.585 -0.678 ----- 0.698 0.490 ----- RESID 62 (L): -0.452 0.006 ----- -1.506 1.809 ----- RESID 63 (D): -1.758 -0.071 ----- -1.533 -0.841 ----- RESID 64 (S): -2.854 -0.358 ----- -0.575 -0.747 ----- RESID 65 (E): 0.001 -0.136 ----- -0.529 -0.266 ----- RESID 66 (T): 1.148 -0.347 ----- 1.570 -0.986 ----- RESID 67 (M): -6.708 0.235 ----- -2.466 -4.011 ----- RESID 68 (K): -2.588 -0.185 ----- 0.618 -0.555 ----- RESID 69 (E): 1.589 -0.250 ----- 0.586 -1.804 ----- RESID 70 (E): 1.337 0.111 ----- 0.249 0.468 ----- RESID 71 (R): 1.384 0.086 ----- 0.013 -0.803 ----- RESID 72 (I): -2.654 0.204 ----- -1.141 2.926 ----- RESID 73 (T): -1.084 0.112 ----- -0.161 -0.452 ----- RESID 74 (Q): -0.505 -0.023 ----- -0.469 -1.684 ----- RESID 75 (E): 2.949 -0.329 ----- 1.895 -0.580 ----- RESID 76 (E): -4.948 -0.153 ----- 0.847 -1.404 ----- RESID 77 (G): -1.577 ----- ----- 0.041 ----- ----- RESID 78 (G): 0.599 ----- ----- -0.315 ----- ----- RESID 79 (I): 0.066 0.387 ----- -1.192 1.216 ----- RESID 80 (Y): 0.809 -0.147 ----- -0.752 0.576 ----- RESID 81 (V): 1.173 0.311 ----- -0.918 0.064 ----- RESID 82 (S): -0.887 -0.086 ----- -1.475 -0.258 ----- RESID 83 (K): -2.398 0.163 ----- -0.832 0.093 ----- RESID 84 (F): 0.888 0.317 ----- 1.172 -1.250 ----- RESID 85 (T): 4.828 -0.148 ----- -0.693 -1.792 ----- RESID 86 (L): -0.156 -0.103 ----- 0.110 -0.400 ----- RESID 87 (N): 5.778 0.239 ----- -1.255 -0.393 ----- RESID 88 (E): -1.260 0.400 ----- -1.383 -0.337 ----- RESID 89 (P): ----- -0.233 ----- 0.842 0.032 ----- RESID 90 (K): -6.287 0.088 ----- -1.054 -0.564 ----- RESID 91 (H): -0.106 0.505 ----- -1.181 0.640 ----- RESID 92 (K): -5.266 0.179 ----- -0.505 5.861 ----- RESID 93 (I): -1.434 1.208 ----- -1.405 2.750 ----- RESID 94 (F): -0.500 -0.408 ----- -0.257 ----- ----- RESID 95 (E): 0.568 0.326 ----- 0.380 1.219 ----- RESID 96 (A): 2.008 0.211 ----- -1.371 1.666 ----- RESID 97 (G): -2.724 ----- ----- 0.079 ----- ----- RESID 98 (Y): 0.427 0.129 ----- 1.679 -2.153 ----- RESID 99 (E): -0.562 -0.094 ----- -0.174 0.439 ----- RESID 100 (E): 0.697 -0.468 ----- 1.066 -3.376 ----- RESID 101 (S): -1.958 0.164 ----- -1.235 0.122 ----- RESID 102 (E): 0.215 -0.089 ----- 0.212 -0.775 ----- RESID 103 (V): 4.198 -0.181 ----- 1.119 -0.888 ----- RESID 104 (D): -0.312 0.087 ----- 0.994 -0.605 ----- RESID 105 (L): 1.266 0.147 ----- -0.514 1.169 ----- RESID 106 (R): 0.726 0.716 ----- -0.113 0.604 ----- RESID 107 (V): 3.899 0.259 ----- 0.391 -0.055 ----- RESID 108 (E): 4.168 0.318 ----- 0.637 -1.861 ----- RESID 109 (F): 6.647 0.762 ----- -1.578 1.389 ----- RESID 110 (E): -1.402 0.100 ----- 0.144 3.947 ----- RESID 111 (L): 2.939 0.347 ----- -0.924 -0.254 ----- RESID 112 (Q): -0.147 0.081 ----- 1.305 -1.266 ----- RESID 113 (A): -3.296 0.107 ----- 0.172 -0.103 ----- RESID 114 (D): -3.772 -0.049 ----- -1.176 -1.764 ----- RESID 115 (G): 1.349 ----- ----- 0.591 ----- ----- RESID 116 (K): -1.584 -0.321 ----- -0.035 -0.697 ----- RESID 117 (W): -4.857 ----- ----- 0.055 ----- ----- RESID 118 (Y): -7.030 0.210 ----- -0.822 1.473 ----- RESID 119 (V): -1.529 0.285 ----- -1.143 ----- ----- RESID 120 (V): 0.324 0.112 ----- -1.395 -0.134 ----- RESID 121 (D): -1.359 0.010 ----- -0.100 -0.534 ----- RESID 122 (C): 2.381 0.814 ----- 0.055 2.848 ----- RESID 123 (Y): 3.371 0.527 ----- -2.280 1.905 ----- RESID 124 (T): -1.149 0.128 ----- -2.869 -2.452 ----- RESID 125 (G): 1.252 ----- ----- -0.596 ----- ----- RESID 126 (W): -1.965 0.011 ----- 1.118 0.292 ----- RESID 127 (Y): -0.229 0.221 ----- -4.075 0.605 ----- RESID 128 (G): -1.980 ----- ----- 1.288 ----- ----- RESID 129 (Y): -2.410 0.130 ----- -0.312 0.321 ----- RESID 130 (D): -2.552 -0.281 ----- -2.307 -2.871 ----- RESID 131 (L): 3.586 -0.406 ----- 1.853 -1.625 ----- RESID 132 (P): ----- -0.079 ----- 65.529 -0.930 ----- RESID 133 (I): 2.922 -0.178 ----- 1.595 -0.114 ----- RESID 134 (G): 2.509 ----- ----- 1.296 ----- ----- RESID 135 (E): -3.311 0.096 ----- -0.831 -0.185 ----- RESID 136 (L): 2.466 0.043 ----- 0.346 -0.733 ----- RESID 137 (K): 1.649 0.081 ----- 1.335 -0.055 ----- RESID 138 (Q): -0.826 -0.096 ----- -0.523 -0.189 ----- RESID 139 (T): -0.012 0.672 ----- 1.314 -0.350 ----- RESID 140 (I): -0.581 -0.185 ----- 0.824 0.585 ----- RESID 141 (Q): 0.223 0.116 ----- -0.726 -0.815 ----- RESID 142 (N): 2.214 -0.105 ----- -0.215 -0.866 ----- RESID 143 (V): 3.894 -0.662 ----- 0.404 -0.237 ----- RESID 144 (K): 1.702 -0.083 ----- 0.579 -0.272 ----- RESID 145 (E): 1.010 -0.024 ----- 0.336 -0.887 ----- RESID 146 (E): 1.288 0.230 ----- -0.507 -1.016 ----- RESID 147 (N): 2.615 -0.010 ----- -1.299 -0.562 ----- RESID 148 (A): 0.589 -0.226 ----- 0.245 -0.755 ----- RESID 149 (A): -2.205 0.158 ----- -0.301 -0.609 ----- RESID 150 (F): 0.066 0.025 ----- -0.160 -0.350 ----- RESID 151 (K): -1.946 -0.342 ----- -0.090 0.600 ----- RESID 152 (E): -3.725 -0.118 ----- 0.090 0.011 ----- RESID 153 (I): -7.061 0.143 ----- -1.404 -0.859 ----- RESID 154 (H): -0.335 0.032 ----- -1.876 -1.937 ----- DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 146 Average Difference: 0.337 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 150 Average Difference: -0.055 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.450 ppm Count: 152 Average Difference: -0.196 +/- 5.465 ppm DATA CS_STAT_INFO CB RMS: 1.565 ppm Count: 136 Average Difference: 0.078 +/- 1.568 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 3 (S): N 114.847 114.847 115.461 -0.614 RESID 3 (S): HA 4.463 4.463 4.955 -0.492 RESID 3 (S): CA 58.340 58.340 57.718 0.622 RESID 3 (S): CB 63.457 63.457 66.072 -2.615 RESID 4 (E): N 121.498 121.498 121.349 0.149 RESID 4 (E): HA 4.332 4.332 5.079 -0.747 RESID 4 (E): CA 56.443 56.443 55.819 0.624 RESID 4 (E): CB 29.966 29.966 31.332 -1.366 RESID 5 (L): N 121.589 121.589 123.831 -2.242 RESID 5 (L): HA 4.437 4.437 4.822 -0.385 RESID 5 (L): CA 55.019 55.019 54.433 0.586 RESID 5 (L): CB 42.243 42.243 44.775 -2.532 RESID 6 (T): N 113.708 113.708 112.633 1.075 RESID 6 (T): HA 4.470 4.470 4.996 -0.526 RESID 6 (T): CA 61.409 61.409 61.403 0.006 RESID 6 (T): CB 69.544 69.544 71.021 -1.477 RESID 7 (T): N 114.945 114.945 112.970 1.975 RESID 7 (T): HA 4.415 4.415 4.463 -0.048 RESID 7 (T): CA 61.435 61.435 61.100 0.335 RESID 7 (T): CB 69.506 69.506 70.290 -0.784 RESID 8 (Q): N 121.368 121.368 120.338 1.030 RESID 8 (Q): CA 55.684 55.684 55.718 -0.034 RESID 9 (D): N 120.595 120.595 119.214 1.381 RESID 9 (D): HA 4.647 4.647 4.509 0.138 RESID 9 (D): CA 54.115 54.115 53.858 0.257 RESID 9 (D): CB 41.328 41.328 40.894 0.434 RESID 10 (G): N 106.984 106.984 105.584 1.400 RESID 10 (G): CA 44.495 44.495 44.426 0.069 RESID 11 (E): N 120.879 120.879 119.567 1.312 RESID 11 (E): HA 4.189 4.189 4.378 -0.189 RESID 11 (E): CA 56.510 56.510 56.285 0.225 RESID 11 (E): CB 33.069 33.069 31.169 1.900 RESID 12 (D): N 126.686 126.686 121.483 5.203 RESID 12 (D): HA 4.750 4.750 4.963 -0.213 RESID 12 (D): CA 54.347 54.347 52.330 2.017 RESID 12 (D): CB 42.771 42.771 41.989 0.782 RESID 13 (F): N 128.055 128.055 120.793 7.262 RESID 13 (F): HA 3.412 3.412 3.321 0.091 RESID 13 (F): CA 62.551 62.551 61.640 0.911 RESID 13 (F): CB 38.833 38.833 38.974 -0.141 RESID 14 (K): N 117.498 117.498 117.761 -0.263 RESID 14 (K): HA 3.581 3.581 3.713 -0.132 RESID 14 (K): CA 59.461 59.461 59.478 -0.017 RESID 14 (K): CB 31.344 31.344 31.436 -0.093 RESID 15 (S): N 113.775 113.775 113.497 0.278 RESID 15 (S): HA 4.167 4.167 4.167 0.000 RESID 15 (S): CA 61.099 61.099 61.120 -0.021 RESID 15 (S): CB 62.428 62.428 62.723 -0.295 RESID 16 (F): N 122.292 122.292 118.302 3.990 RESID 16 (F): HA 4.290 4.290 4.558 -0.268 RESID 16 (F): CA 59.773 59.773 59.073 0.700 RESID 16 (F): CB 37.175 37.175 38.443 -1.268 RESID 17 (L): N 122.472 122.472 122.112 0.360 RESID 17 (L): HA 2.850 2.850 3.615 -0.765 RESID 17 (L): CA 56.619 56.619 57.401 -0.782 RESID 17 (L): CB 40.462 40.462 40.219 0.243 RESID 18 (D): N 117.331 117.331 119.405 -2.074 RESID 18 (D): HA 4.115 4.115 4.346 -0.231 RESID 18 (D): CA 56.395 56.395 57.678 -1.283 RESID 18 (D): CB 40.353 40.353 40.282 0.071 RESID 19 (K): N 120.032 120.032 119.558 0.474 RESID 19 (K): HA 3.677 3.677 3.890 -0.213 RESID 19 (K): CA 59.067 59.067 58.918 0.149 RESID 19 (K): CB 31.936 31.936 32.101 -0.165 RESID 20 (F): N 119.607 119.607 119.445 0.162 RESID 20 (F): HA 4.109 4.109 4.365 -0.256 RESID 20 (F): CA 62.090 62.090 60.793 1.297 RESID 20 (F): CB 40.469 40.469 39.338 1.131 RESID 21 (T): N 101.473 101.473 111.186 -9.713 RESID 21 (T): HA 4.259 4.259 4.043 0.216 RESID 21 (T): CA 61.774 61.774 65.052 -3.278 RESID 22 (S): N 111.453 111.453 115.290 -3.837 RESID 22 (S): HA 4.165 4.165 4.675 -0.510 RESID 22 (S): CA 58.215 58.215 58.215 0.000 RESID 22 (S): CB 64.570 64.570 64.743 -0.173 RESID 23 (S): N 114.184 114.184 116.700 -2.516 RESID 23 (S): HA 4.764 4.764 4.957 -0.193 RESID 23 (S): CA 55.669 55.669 58.188 -2.519 RESID 23 (S): CB 64.011 64.011 64.516 -0.505 RESID 24 (A): N 133.370 133.370 131.070 2.300 RESID 24 (A): HA 3.956 3.956 4.113 -0.157 RESID 24 (A): CA 55.106 55.106 55.401 -0.295 RESID 24 (A): CB 19.835 19.835 19.313 0.522 RESID 25 (A): N 117.430 117.430 119.921 -2.491 RESID 25 (A): HA 4.317 4.317 4.267 0.050 RESID 25 (A): CA 55.201 55.201 53.933 1.268 RESID 25 (A): CB 18.349 18.349 18.105 0.244 RESID 26 (F): N 116.042 116.042 118.047 -2.005 RESID 26 (F): HA 4.310 4.310 4.227 0.083 RESID 26 (F): CA 60.759 60.759 61.341 -0.582 RESID 26 (F): CB 39.310 39.310 39.484 -0.174 RESID 27 (Q): N 121.820 121.820 119.522 2.298 RESID 27 (Q): HA 3.391 3.391 4.056 -0.665 RESID 27 (Q): CA 60.094 60.094 59.313 0.781 RESID 27 (Q): CB 27.457 27.457 28.402 -0.945 RESID 28 (Y): N 111.517 111.517 116.579 -5.062 RESID 28 (Y): HA 4.130 4.130 3.557 0.573 RESID 28 (Y): CA 62.357 62.357 60.256 2.101 RESID 28 (Y): CB 38.568 38.568 38.189 0.379 RESID 29 (T): N 106.324 106.324 111.780 -5.456 RESID 29 (T): HA 4.489 4.489 4.220 0.269 RESID 29 (T): CA 63.765 63.765 61.597 2.168 RESID 29 (T): CB 69.568 69.568 67.657 1.911 RESID 30 (R): N 117.696 117.696 120.771 -3.075 RESID 30 (R): HA 4.701 4.701 4.249 0.452 RESID 30 (R): CA 52.760 52.760 55.589 -2.829 RESID 30 (R): CB 35.047 35.047 31.868 3.179 RESID 31 (V): N 119.395 119.395 120.116 -0.721 RESID 31 (V): HA 4.230 4.230 4.436 -0.206 RESID 31 (V): CA 61.191 61.191 60.979 0.212 RESID 31 (V): CB 32.173 32.173 33.839 -1.666 RESID 32 (K): N 126.124 126.124 126.444 -0.320 RESID 32 (K): HA 4.184 4.184 4.462 -0.278 RESID 32 (K): CA 53.958 53.958 56.700 -2.742 RESID 32 (K): CB 31.112 31.112 33.660 -2.548 RESID 33 (F): N 119.303 119.303 118.991 0.312 RESID 33 (F): HA 4.514 4.514 4.846 -0.332 RESID 33 (F): CA 56.272 56.272 55.340 0.932 RESID 33 (F): CB 40.378 40.378 41.027 -0.649 RESID 34 (P): HA 4.968 4.968 2.652 2.316 RESID 34 (P): CA 61.633 61.633 62.015 -0.382 RESID 34 (P): CB 33.732 33.732 32.116 1.616 RESID 35 (L): N 120.016 120.016 117.819 2.197 RESID 35 (L): HA 4.222 4.222 4.573 -0.351 RESID 35 (L): CA 54.840 54.840 53.609 1.231 RESID 35 (L): CB 41.244 41.244 43.435 -2.192 RESID 36 (K): N 117.066 117.066 119.866 -2.800 RESID 36 (K): HA 3.975 3.975 4.220 -0.245 RESID 36 (K): CA 60.247 60.247 57.918 2.329 RESID 36 (K): CB 32.832 32.832 32.929 -0.097 RESID 37 (T): N 117.574 117.574 117.737 -0.163 RESID 37 (T): HA 4.797 4.797 4.724 0.073 RESID 37 (T): CA 60.396 60.396 58.483 1.913 RESID 38 (P): HA 5.019 5.019 4.517 0.502 RESID 38 (P): CA 61.923 61.923 62.383 -0.460 RESID 38 (P): CB 32.631 32.631 32.704 -0.073 RESID 39 (I): N 119.949 119.949 120.017 -0.068 RESID 39 (I): HA 4.239 4.239 4.400 -0.161 RESID 39 (I): CA 62.133 62.133 62.859 -0.726 RESID 40 (T): N 123.962 123.962 125.144 -1.182 RESID 40 (T): HA 5.057 5.057 5.102 -0.045 RESID 40 (T): CA 62.262 62.262 61.757 0.506 RESID 40 (T): CB 69.891 69.891 69.894 -0.003 RESID 41 (L): N 125.633 125.633 127.629 -1.996 RESID 41 (L): HA 5.102 5.102 4.880 0.222 RESID 41 (L): CA 52.638 52.638 53.646 -1.008 RESID 41 (L): CB 45.180 45.180 44.297 0.883 RESID 42 (L): N 120.788 120.788 126.178 -5.390 RESID 42 (L): HA 4.748 4.748 4.654 0.094 RESID 42 (L): CA 53.724 53.724 53.041 0.683 RESID 42 (L): CB 44.384 44.384 39.429 4.955 RESID 43 (A): N 123.073 123.073 124.401 -1.328 RESID 43 (A): HA 4.430 4.430 3.999 0.431 RESID 43 (A): CA 51.288 51.288 53.574 -2.286 RESID 43 (A): CB 20.014 20.014 18.042 1.972 RESID 44 (D): N 118.196 118.196 119.327 -1.131 RESID 44 (D): HA 4.426 4.426 4.664 -0.238 RESID 44 (D): CA 56.028 56.028 55.582 0.446 RESID 44 (D): CB 40.210 40.210 40.378 -0.168 RESID 45 (D): N 115.018 115.018 118.051 -3.033 RESID 45 (D): HA 4.469 4.469 4.917 -0.448 RESID 45 (D): CA 53.794 53.794 54.677 -0.883 RESID 45 (D): CB 39.864 39.864 43.945 -4.081 RESID 46 (G): N 107.499 107.499 106.218 1.281 RESID 46 (G): CA 45.914 45.914 45.372 0.542 RESID 47 (E): N 117.331 117.331 118.840 -1.509 RESID 47 (E): HA 4.531 4.531 4.683 -0.152 RESID 47 (E): CA 56.938 56.938 56.462 0.476 RESID 47 (E): CB 33.133 33.133 30.636 2.497 RESID 48 (T): N 118.462 118.462 114.918 3.544 RESID 48 (T): HA 4.243 4.243 4.485 -0.242 RESID 48 (T): CA 62.834 62.834 61.941 0.893 RESID 48 (T): CB 68.649 68.649 70.799 -2.150 RESID 49 (E): N 123.834 123.834 125.589 -1.755 RESID 49 (E): HA 4.945 4.945 4.250 0.695 RESID 49 (E): CA 55.358 55.358 56.699 -1.341 RESID 49 (E): CB 31.395 31.395 29.396 1.999 RESID 50 (K): N 122.868 122.868 127.851 -4.983 RESID 50 (K): HA 4.641 4.641 4.663 -0.022 RESID 50 (K): CA 54.111 54.111 55.109 -0.998 RESID 50 (K): CB 35.312 35.312 33.938 1.374 RESID 51 (T): N 111.386 111.386 115.992 -4.606 RESID 51 (T): HA 5.619 5.619 5.446 0.173 RESID 51 (T): CA 58.980 58.980 61.021 -2.041 RESID 51 (T): CB 71.277 71.277 69.996 1.281 RESID 52 (F): N 120.631 120.631 119.157 1.474 RESID 52 (F): HA 4.963 4.963 4.944 0.019 RESID 52 (F): CA 54.129 54.129 55.751 -1.622 RESID 52 (F): CB 41.049 41.049 42.014 -0.966 RESID 53 (P): HA 4.448 4.448 4.592 -0.144 RESID 53 (P): CA 62.489 62.489 62.933 -0.444 RESID 53 (P): CB 32.240 32.240 32.298 -0.058 RESID 54 (F): N 128.034 128.034 123.623 4.411 RESID 54 (F): HA 4.828 4.828 4.782 0.046 RESID 54 (F): CA 55.509 55.509 57.158 -1.649 RESID 54 (F): CB 37.028 37.028 40.739 -3.711 RESID 55 (T): N 111.757 111.757 117.004 -5.247 RESID 55 (T): HA 4.413 4.413 4.535 -0.122 RESID 55 (T): CA 60.578 60.578 59.449 1.129 RESID 55 (T): CB 69.447 69.447 71.627 -2.180 RESID 56 (K): N 118.734 118.734 121.065 -2.331 RESID 56 (K): HA 2.482 2.482 4.032 -1.550 RESID 56 (K): CA 59.381 59.381 58.970 0.411 RESID 56 (K): CB 33.250 33.250 31.875 1.375 RESID 57 (E): N 119.675 119.675 118.163 1.512 RESID 57 (E): HA 4.269 4.269 4.101 0.168 RESID 57 (E): CA 57.152 57.152 58.736 -1.583 RESID 57 (E): CB 26.950 26.950 29.395 -2.445 RESID 58 (K): N 114.700 114.700 119.504 -4.804 RESID 58 (K): HA 4.312 4.312 4.236 0.076 RESID 58 (K): CA 55.595 55.595 55.815 -0.220 RESID 58 (K): CB 32.011 32.011 30.801 1.210 RESID 59 (W): N 118.204 118.204 124.019 -5.815 RESID 59 (W): HA 5.099 5.099 4.956 0.143 RESID 59 (W): CA 55.577 55.577 54.398 1.179 RESID 59 (W): CB 32.037 32.037 30.623 1.414 RESID 60 (P): HA 4.263 4.263 4.587 -0.324 RESID 60 (P): CA 59.721 59.721 62.372 -2.651 RESID 60 (P): CB 29.849 29.849 32.340 -2.491 RESID 61 (L): N 123.758 123.758 125.133 -1.375 RESID 61 (L): HA 3.639 3.639 4.355 -0.716 RESID 61 (L): CA 54.875 54.875 54.313 0.562 RESID 61 (L): CB 40.815 40.815 40.913 -0.097 RESID 62 (L): N 124.052 124.052 126.597 -2.545 RESID 62 (L): HA 4.355 4.355 4.233 0.122 RESID 62 (L): CA 53.992 53.992 55.289 -1.297 RESID 62 (L): CB 44.686 44.686 43.361 1.325 RESID 63 (D): N 117.271 117.271 115.653 1.618 RESID 63 (D): HA 5.033 5.033 4.766 0.267 RESID 63 (D): CA 51.101 51.101 52.369 -1.268 RESID 63 (D): CB 43.345 43.345 43.172 0.173 RESID 64 (S): N 112.856 112.856 114.927 -2.071 RESID 64 (S): HA 3.865 3.865 4.243 -0.378 RESID 64 (S): CA 60.910 60.910 61.702 -0.792 RESID 64 (S): CB 62.378 62.378 63.207 -0.829 RESID 65 (E): N 120.070 120.070 119.584 0.486 RESID 65 (E): HA 4.018 4.018 4.487 -0.469 RESID 65 (E): CA 58.343 58.343 58.419 -0.076 RESID 65 (E): CB 28.887 28.887 30.288 -1.401 RESID 66 (T): N 115.852 115.852 115.476 0.376 RESID 66 (T): HA 3.991 3.991 4.268 -0.277 RESID 66 (T): CA 65.804 65.804 64.681 1.123 RESID 66 (T): CB 68.451 68.451 69.061 -0.610 RESID 67 (M): N 113.585 113.585 118.578 -4.993 RESID 67 (M): HA 4.267 4.267 4.425 -0.158 RESID 67 (M): CA 52.135 52.135 54.306 -2.171 RESID 67 (M): CB 28.963 28.963 32.077 -3.114 RESID 68 (K): N 118.462 118.462 120.305 -1.843 RESID 68 (K): HA 4.370 4.370 4.408 -0.038 RESID 68 (K): CA 55.482 55.482 55.750 -0.268 RESID 68 (K): CB 34.179 34.179 33.148 1.031 RESID 69 (E): N 121.700 121.700 122.807 -1.107 RESID 69 (E): HA 4.524 4.524 4.839 -0.315 RESID 69 (E): CA 55.942 55.942 56.057 -0.115 RESID 69 (E): CB 30.424 30.424 30.661 -0.237 RESID 70 (E): N 123.445 123.445 125.514 -2.069 RESID 70 (E): HA 4.697 4.697 4.710 -0.013 RESID 70 (E): CA 55.473 55.473 54.826 0.647 RESID 70 (E): CB 33.162 33.162 33.175 -0.013 RESID 71 (R): N 122.150 122.150 121.243 0.907 RESID 71 (R): HA 5.151 5.151 4.908 0.243 RESID 71 (R): CA 55.448 55.448 55.513 -0.065 RESID 71 (R): CB 31.703 31.703 32.204 -0.501 RESID 72 (I): N 125.686 125.686 129.720 -4.034 RESID 72 (I): HA 4.596 4.596 4.422 0.174 RESID 72 (I): CA 59.512 59.512 59.619 -0.107 RESID 72 (I): CB 41.095 41.095 38.299 2.796 RESID 73 (T): N 121.600 121.600 123.854 -2.254 RESID 73 (T): HA 4.603 4.603 4.243 0.360 RESID 73 (T): CA 61.937 61.937 63.578 -1.641 RESID 73 (T): CB 68.669 68.669 68.751 -0.082 RESID 74 (Q): N 124.607 124.607 126.227 -1.620 RESID 74 (Q): HA 4.581 4.581 4.641 -0.060 RESID 74 (Q): CA 54.689 54.689 54.124 0.565 RESID 74 (Q): CB 29.490 29.490 31.716 -2.226 RESID 75 (E): N 122.962 122.962 118.197 4.765 RESID 75 (E): HA 4.059 4.059 4.427 -0.368 RESID 75 (E): CA 58.845 58.845 56.880 1.964 RESID 75 (E): CB 29.573 29.573 30.256 -0.683 RESID 76 (E): N 115.466 115.466 120.054 -4.588 RESID 76 (E): HA 4.308 4.308 4.224 0.084 RESID 76 (E): CA 56.777 56.777 57.678 -0.901 RESID 76 (E): CB 29.072 29.072 29.735 -0.663 RESID 77 (G): N 106.771 106.771 106.229 0.542 RESID 77 (G): CA 45.014 45.014 44.514 0.499 RESID 78 (G): N 108.535 108.535 107.606 0.929 RESID 78 (G): CA 44.707 44.707 44.449 0.258 RESID 79 (I): N 121.066 121.066 121.811 -0.745 RESID 79 (I): HA 4.807 4.807 4.545 0.262 RESID 79 (I): CA 60.343 60.343 61.534 -1.191 RESID 79 (I): CB 39.220 39.220 37.665 1.555 RESID 80 (Y): N 130.709 130.709 129.740 0.969 RESID 80 (Y): HA 4.264 4.264 4.376 -0.112 RESID 80 (Y): CA 58.161 58.161 59.024 -0.863 RESID 80 (Y): CB 40.621 40.621 39.297 1.324 RESID 81 (V): N 126.965 126.965 125.180 1.785 RESID 81 (V): HA 4.854 4.854 4.646 0.208 RESID 81 (V): CA 60.457 60.457 60.419 0.038 RESID 81 (V): CB 35.004 35.004 36.480 -1.476 RESID 82 (S): N 120.914 120.914 117.113 3.801 RESID 82 (S): HA 5.185 5.185 5.228 -0.043 RESID 82 (S): CA 55.260 55.260 57.175 -1.915 RESID 82 (S): CB 64.785 64.785 64.122 0.663 RESID 83 (K): N 119.415 119.415 122.082 -2.667 RESID 83 (K): HA 4.778 4.778 4.924 -0.146 RESID 83 (K): CA 54.759 54.759 55.117 -0.359 RESID 83 (K): CB 35.514 35.514 34.948 0.566 RESID 84 (F): N 119.220 119.220 118.485 0.735 RESID 84 (F): HA 5.441 5.441 5.228 0.213 RESID 84 (F): CA 58.414 58.414 57.413 1.001 RESID 84 (F): CB 37.523 37.523 37.934 -0.411 RESID 85 (T): N 119.257 119.257 115.956 3.301 RESID 85 (T): HA 4.057 4.057 4.129 -0.072 RESID 85 (T): CA 62.660 62.660 62.572 0.088 RESID 85 (T): CB 67.698 67.698 69.234 -1.536 RESID 86 (L): N 121.612 121.612 121.140 0.472 RESID 86 (L): HA 4.598 4.598 4.588 0.010 RESID 86 (L): CA 55.245 55.245 54.764 0.481 RESID 86 (L): CB 44.657 44.657 45.031 -0.374 RESID 87 (N): N 127.684 127.684 120.323 7.361 RESID 87 (N): HA 5.011 5.011 4.848 0.163 RESID 87 (N): CA 51.299 51.299 52.574 -1.275 RESID 87 (N): CB 38.595 38.595 39.005 -0.410 RESID 88 (E): N 120.509 120.509 121.440 -0.931 RESID 88 (E): HA 4.857 4.857 4.458 0.399 RESID 88 (E): CA 54.382 54.382 55.437 -1.055 RESID 88 (E): CB 29.808 29.808 30.190 -0.382 RESID 89 (P): HA 4.381 4.381 4.553 -0.172 RESID 89 (P): CA 65.898 65.898 64.938 0.960 RESID 89 (P): CB 32.351 32.351 32.297 0.054 RESID 90 (K): N 107.288 107.288 115.171 -7.883 RESID 90 (K): HA 4.684 4.684 4.520 0.164 RESID 90 (K): CA 54.979 54.979 55.447 -0.468 RESID 90 (K): CB 32.994 32.994 32.996 -0.002 RESID 91 (H): N 119.523 119.523 118.389 1.134 RESID 91 (H): HA 5.777 5.777 5.477 0.300 RESID 91 (H): CA 53.705 53.705 54.614 -0.909 RESID 91 (H): CB 32.194 32.194 32.183 0.011 RESID 92 (K): N 122.527 122.527 125.230 -2.703 RESID 92 (K): HA 5.129 5.129 4.792 0.337 RESID 92 (K): CA 54.291 54.291 54.934 -0.643 RESID 92 (K): CB 37.479 37.479 37.008 0.471 RESID 93 (I): N 121.564 121.564 121.810 -0.246 RESID 93 (I): HA 5.310 5.310 4.713 0.597 RESID 93 (I): CA 61.137 61.137 60.539 0.598 RESID 93 (I): CB 41.088 41.088 41.953 -0.864 RESID 94 (F): N 128.955 128.955 126.908 2.047 RESID 94 (F): HA 4.900 4.900 5.202 -0.302 RESID 94 (F): CA 55.843 55.843 55.308 0.535 RESID 95 (E): N 124.809 124.809 128.108 -3.299 RESID 95 (E): HA 5.418 5.418 5.291 0.127 RESID 95 (E): CA 54.481 54.481 53.357 1.124 RESID 95 (E): CB 35.160 35.160 33.925 1.235 RESID 96 (A): N 123.759 123.759 126.829 -3.070 RESID 96 (A): HA 5.379 5.379 4.944 0.435 RESID 96 (A): CA 49.541 49.541 50.615 -1.074 RESID 96 (A): CB 23.830 23.830 20.498 3.332 RESID 97 (G): N 106.592 106.592 110.309 -3.717 RESID 97 (G): CA 45.435 45.435 44.969 0.466 RESID 98 (Y): N 119.250 119.250 119.338 -0.088 RESID 98 (Y): HA 4.818 4.818 4.711 0.107 RESID 98 (Y): CA 59.387 59.387 58.747 0.640 RESID 98 (Y): CB 38.122 38.122 38.945 -0.823 RESID 99 (E): N 123.080 123.080 122.587 0.493 RESID 99 (E): HA 4.009 4.009 4.142 -0.133 RESID 99 (E): CA 58.409 58.409 58.227 0.182 RESID 99 (E): CB 30.254 30.254 30.011 0.243 RESID 100 (E): N 116.459 116.459 116.366 0.093 RESID 100 (E): HA 4.036 4.036 4.529 -0.493 RESID 100 (E): CA 57.404 57.404 56.043 1.361 RESID 100 (E): CB 27.576 27.576 28.806 -1.230 RESID 101 (S): N 113.069 113.069 115.881 -2.812 RESID 101 (S): HA 4.839 4.839 4.702 0.137 RESID 101 (S): CA 56.024 56.024 57.683 -1.659 RESID 101 (S): CB 64.806 64.806 64.756 0.050 RESID 102 (E): N 120.439 120.439 121.745 -1.306 RESID 102 (E): HA 4.389 4.389 4.742 -0.353 RESID 102 (E): CA 55.804 55.804 55.414 0.390 RESID 102 (E): CB 29.985 29.985 30.666 -0.681 RESID 103 (V): N 118.899 118.899 118.756 0.143 RESID 103 (V): HA 4.086 4.086 4.066 0.020 RESID 103 (V): CA 62.699 62.699 62.182 0.517 RESID 103 (V): CB 32.261 32.261 32.719 -0.458 RESID 104 (D): N 120.965 120.965 119.287 1.678 RESID 104 (D): HA 5.003 5.003 4.899 0.104 RESID 104 (D): CA 54.914 54.914 55.237 -0.323 RESID 104 (D): CB 42.791 42.791 44.236 -1.445 RESID 105 (L): N 120.365 120.365 120.362 0.003 RESID 105 (L): HA 5.295 5.295 4.848 0.447 RESID 105 (L): CA 54.431 54.431 54.402 0.029 RESID 105 (L): CB 46.001 46.001 43.910 2.091 RESID 106 (R): N 126.289 126.289 126.259 0.030 RESID 106 (R): HA 5.825 5.825 5.076 0.749 RESID 106 (R): CA 54.672 54.672 54.138 0.534 RESID 106 (R): CB 33.920 33.920 31.154 2.766 RESID 107 (V): N 126.145 126.145 124.706 1.439 RESID 107 (V): HA 4.679 4.679 4.331 0.348 RESID 107 (V): CA 61.671 61.671 60.793 0.878 RESID 107 (V): CB 35.350 35.350 34.162 1.188 RESID 108 (E): N 127.093 127.093 126.132 0.961 RESID 108 (E): HA 5.267 5.267 4.949 0.318 RESID 108 (E): CA 54.761 54.761 54.578 0.184 RESID 108 (E): CB 32.567 32.567 33.579 -1.012 RESID 109 (F): N 124.592 124.592 121.411 3.181 RESID 109 (F): HA 6.028 6.028 5.088 0.940 RESID 109 (F): CA 55.945 55.945 56.623 -0.678 RESID 109 (F): CB 43.099 43.099 42.402 0.697 RESID 110 (E): N 122.143 122.143 120.740 1.403 RESID 110 (E): HA 5.193 5.193 5.628 -0.435 RESID 110 (E): CA 55.443 55.443 54.085 1.358 RESID 110 (E): CB 35.816 35.816 34.595 1.221 RESID 111 (L): N 129.616 129.616 122.148 7.468 RESID 111 (L): HA 3.808 3.808 4.161 -0.353 RESID 111 (L): CA 53.470 53.470 53.748 -0.278 RESID 111 (L): CB 40.400 40.400 42.820 -2.420 RESID 112 (Q): N 124.742 124.742 125.775 -1.033 RESID 112 (Q): HA 4.439 4.439 4.313 0.126 RESID 112 (Q): CA 55.802 55.802 54.143 1.659 RESID 112 (Q): CB 28.753 28.753 30.044 -1.291 RESID 113 (A): N 121.195 121.195 126.127 -4.932 RESID 113 (A): HA 4.048 4.048 4.035 0.013 RESID 113 (A): CA 54.518 54.518 54.043 0.475 RESID 113 (A): CB 18.199 18.199 18.041 0.158 RESID 114 (D): N 114.525 114.525 118.562 -4.037 RESID 114 (D): HA 4.399 4.399 4.503 -0.103 RESID 114 (D): CA 52.908 52.908 53.453 -0.545 RESID 114 (D): CB 39.058 39.058 40.713 -1.655 RESID 115 (G): N 107.526 107.526 107.470 0.056 RESID 115 (G): CA 45.784 45.784 45.547 0.237 RESID 116 (K): N 118.818 118.818 118.836 -0.018 RESID 116 (K): HA 4.450 4.450 4.767 -0.317 RESID 116 (K): CA 54.171 54.171 54.116 0.055 RESID 116 (K): CB 35.039 35.039 36.538 -1.499 RESID 117 (W): N 118.939 118.939 122.737 -3.798 RESID 117 (W): CA 56.956 56.956 56.932 0.024 RESID 118 (Y): N 112.644 112.644 122.551 -9.907 RESID 118 (Y): HA 5.277 5.277 4.734 0.543 RESID 118 (Y): CA 56.219 56.219 55.493 0.726 RESID 118 (Y): CB 43.282 43.282 39.124 4.158 RESID 119 (V): N 119.842 119.842 124.326 -4.484 RESID 119 (V): HA 4.515 4.515 4.328 0.187 RESID 119 (V): CA 62.442 62.442 63.501 -1.059 RESID 120 (V): N 114.552 114.552 120.437 -5.885 RESID 120 (V): HA 4.738 4.738 4.433 0.305 RESID 120 (V): CA 59.595 59.595 60.884 -1.289 RESID 120 (V): CB 32.852 32.852 31.931 0.921 RESID 121 (D): N 118.234 118.234 119.389 -1.155 RESID 121 (D): HA 5.263 5.263 4.744 0.519 RESID 121 (D): CA 53.663 53.663 53.870 -0.207 RESID 121 (D): CB 43.887 43.887 44.073 -0.186 RESID 122 (C): N 121.036 121.036 123.612 -2.576 RESID 122 (C): HA 5.571 5.571 4.717 0.854 RESID 122 (C): CA 57.052 57.052 58.417 -1.365 RESID 122 (C): CB 30.834 30.834 27.636 3.198 RESID 123 (Y): N 127.672 127.672 128.158 -0.486 RESID 123 (Y): HA 5.010 5.010 4.818 0.192 RESID 123 (Y): CA 57.169 57.169 58.180 -1.011 RESID 123 (Y): CB 41.408 41.408 42.774 -1.366 RESID 124 (T): N 120.833 120.833 121.481 -0.648 RESID 124 (T): HA 4.987 4.987 4.450 0.537 RESID 124 (T): CA 57.153 57.153 61.459 -4.306 RESID 124 (T): CB 68.607 68.607 69.080 -0.473 RESID 125 (G): N 114.347 114.347 109.887 4.460 RESID 125 (G): CA 46.328 46.328 46.290 0.038 RESID 126 (W): N 119.918 119.918 122.444 -2.526 RESID 126 (W): HA 4.070 4.070 4.048 0.022 RESID 126 (W): CA 60.564 60.564 59.155 1.409 RESID 126 (W): CB 29.639 29.639 29.265 0.374 RESID 127 (Y): N 113.911 113.911 113.233 0.678 RESID 127 (Y): HA 4.994 4.994 4.782 0.212 RESID 127 (Y): CA 53.384 53.384 57.584 -4.200 RESID 127 (Y): CB 38.584 38.584 38.520 0.064 RESID 128 (G): N 105.181 105.181 107.790 -2.609 RESID 128 (G): CA 45.189 45.189 44.107 1.082 RESID 129 (Y): N 116.588 116.588 116.728 -0.140 RESID 129 (Y): HA 4.664 4.664 4.724 -0.060 RESID 129 (Y): CA 59.565 59.565 57.224 2.341 RESID 129 (Y): CB 38.853 38.853 37.483 1.370 RESID 130 (D): N 115.195 115.195 119.443 -4.248 RESID 130 (D): HA 4.385 4.385 4.727 -0.342 RESID 130 (D): CA 53.130 53.130 54.982 -1.852 RESID 130 (D): CB 38.685 38.685 41.301 -2.616 RESID 131 (L): N 124.887 124.887 120.351 4.536 RESID 131 (L): HA 4.481 4.481 4.867 -0.386 RESID 131 (L): CA 53.605 53.605 51.921 1.684 RESID 131 (L): CB 42.441 42.441 45.593 -3.152 RESID 132 (P): HA 4.683 4.683 4.924 -0.241 RESID 132 (P): CA 127.065 127.065 61.813 65.251 RESID 132 (P): CB 32.327 32.327 32.892 -0.566 RESID 133 (I): N 123.765 123.765 119.974 3.791 RESID 133 (I): HA 3.729 3.729 3.844 -0.115 RESID 133 (I): CA 64.860 64.860 63.079 1.781 RESID 133 (I): CB 38.063 38.063 38.100 -0.037 RESID 134 (G): N 107.030 107.030 105.184 1.846 RESID 134 (G): CA 45.976 45.976 44.816 1.160 RESID 135 (E): N 116.566 116.566 120.299 -3.733 RESID 135 (E): HA 4.664 4.664 4.564 0.100 RESID 135 (E): CA 55.414 55.414 56.341 -0.927 RESID 135 (E): CB 30.195 30.195 30.298 -0.103 RESID 136 (L): N 124.239 124.239 121.444 2.795 RESID 136 (L): HA 4.044 4.044 3.849 0.195 RESID 136 (L): CA 59.116 59.116 58.785 0.331 RESID 136 (L): CB 41.007 41.007 41.519 -0.512 RESID 137 (K): N 117.225 117.225 115.810 1.415 RESID 137 (K): HA 3.863 3.863 3.746 0.117 RESID 137 (K): CA 60.455 60.455 59.178 1.277 RESID 137 (K): CB 31.203 31.203 31.116 0.087 RESID 138 (Q): N 118.718 118.718 119.728 -1.010 RESID 138 (Q): HA 4.052 4.052 4.035 0.017 RESID 138 (Q): CA 57.875 57.875 58.920 -1.045 RESID 138 (Q): CB 28.235 28.235 28.335 -0.100 RESID 139 (T): N 117.970 117.970 116.861 1.109 RESID 139 (T): HA 4.532 4.532 3.775 0.757 RESID 139 (T): CA 68.145 68.145 67.258 0.887 RESID 139 (T): CB 68.103 68.103 68.214 -0.111 RESID 140 (I): N 120.391 120.391 120.146 0.245 RESID 140 (I): HA 3.727 3.727 3.684 0.043 RESID 140 (I): CA 65.256 65.256 64.850 0.406 RESID 140 (I): CB 38.113 38.113 37.168 0.945 RESID 141 (Q): N 118.917 118.917 118.616 0.301 RESID 141 (Q): HA 4.015 4.015 3.957 0.058 RESID 141 (Q): CA 58.371 58.371 58.843 -0.472 RESID 141 (Q): CB 27.347 27.347 28.322 -0.975 RESID 142 (N): N 119.936 119.936 118.655 1.281 RESID 142 (N): HA 4.515 4.515 4.623 -0.108 RESID 142 (N): CA 55.799 55.799 56.151 -0.352 RESID 142 (N): CB 37.630 37.630 38.465 -0.835 RESID 143 (V): N 123.195 123.195 119.279 3.916 RESID 143 (V): HA 2.716 2.716 3.493 -0.777 RESID 143 (V): CA 66.497 66.497 66.457 0.040 RESID 143 (V): CB 30.989 30.989 31.202 -0.213 RESID 144 (K): N 120.348 120.348 118.956 1.392 RESID 144 (K): HA 3.881 3.881 4.039 -0.158 RESID 144 (K): CA 60.123 60.123 59.865 0.258 RESID 144 (K): CB 31.882 31.882 32.111 -0.229 RESID 145 (E): N 119.220 119.220 119.872 -0.652 RESID 145 (E): HA 4.183 4.183 4.043 0.140 RESID 145 (E): CA 59.178 59.178 59.307 -0.129 RESID 145 (E): CB 29.071 29.071 29.376 -0.305 RESID 146 (E): N 121.420 121.420 119.467 1.953 RESID 146 (E): HA 4.277 4.277 4.104 0.173 RESID 146 (E): CA 59.118 59.118 59.303 -0.185 RESID 146 (E): CB 28.342 28.342 29.672 -1.330 RESID 147 (N): N 119.197 119.197 118.402 0.795 RESID 147 (N): HA 4.568 4.568 4.557 0.011 RESID 147 (N): CA 54.151 54.151 55.968 -1.817 RESID 147 (N): CB 37.373 37.373 37.942 -0.569 RESID 148 (A): N 123.672 123.672 121.464 2.208 RESID 148 (A): HA 4.123 4.123 4.279 -0.156 RESID 148 (A): CA 55.133 55.133 54.486 0.647 RESID 148 (A): CB 17.607 17.607 18.279 -0.672 RESID 149 (A): N 119.979 119.979 120.973 -0.994 RESID 149 (A): HA 4.261 4.261 4.199 0.062 RESID 149 (A): CA 54.645 54.645 54.325 0.320 RESID 149 (A): CB 17.738 17.738 18.772 -1.034 RESID 150 (F): N 119.592 119.592 120.976 -1.384 RESID 150 (F): HA 4.224 4.224 4.161 0.063 RESID 150 (F): CA 61.008 61.008 61.542 -0.534 RESID 150 (F): CB 39.062 39.062 39.432 -0.370 RESID 151 (K): N 116.869 116.869 118.046 -1.177 RESID 151 (K): HA 3.906 3.906 4.117 -0.211 RESID 151 (K): CA 58.770 58.770 58.662 0.108 RESID 151 (K): CB 32.741 32.741 31.948 0.793 RESID 152 (E): N 115.868 115.868 119.253 -3.385 RESID 152 (E): HA 4.053 4.053 4.163 -0.110 RESID 152 (E): CA 58.656 58.656 57.933 0.723 RESID 152 (E): CB 29.753 29.753 29.870 -0.117 RESID 153 (I): N 110.437 110.437 117.962 -7.525 RESID 153 (I): HA 4.176 4.176 3.905 0.271 RESID 153 (I): CA 61.034 61.034 62.239 -1.204 RESID 153 (I): CB 39.272 39.272 39.968 -0.696 RESID 154 (H): N 117.779 117.779 117.070 0.709 RESID 154 (H): HA 5.174 5.174 4.921 0.253 RESID 154 (H): CA 51.616 51.616 52.693 -1.077 RESID 154 (H): CB 28.547 28.547 29.749 -1.202 N HA C CA CB H RESID 4 (E): 0.149 -0.747 ----- 0.624 -1.366 ----- RESID 5 (L): -2.242 -0.385 ----- 0.586 -2.532 ----- RESID 6 (T): 1.075 -0.526 ----- 0.006 -1.477 ----- RESID 7 (T): 1.975 -0.048 ----- 0.335 -0.784 ----- RESID 8 (Q): 1.030 ----- ----- -0.034 ----- ----- RESID 9 (D): 1.381 0.138 ----- 0.257 0.434 ----- RESID 10 (G): 1.400 ----- ----- 0.069 ----- ----- RESID 11 (E): 1.312 -0.189 ----- 0.225 1.900 ----- RESID 12 (D): 5.203 -0.213 ----- 2.017 0.782 ----- RESID 13 (F): 7.262 0.091 ----- 0.911 -0.141 ----- RESID 14 (K): -0.263 -0.132 ----- -0.017 -0.093 ----- RESID 15 (S): 0.278 0.000 ----- -0.021 -0.295 ----- RESID 16 (F): 3.990 -0.268 ----- 0.700 -1.268 ----- RESID 17 (L): 0.360 -0.765 ----- -0.782 0.243 ----- RESID 18 (D): -2.074 -0.231 ----- -1.283 0.071 ----- RESID 19 (K): 0.474 -0.213 ----- 0.149 -0.165 ----- RESID 20 (F): 0.162 -0.256 ----- 1.297 1.131 ----- RESID 21 (T): -9.713 0.216 ----- -3.278 ----- ----- RESID 22 (S): -3.837 -0.510 ----- 0.000 -0.173 ----- RESID 23 (S): -2.516 -0.193 ----- -2.519 -0.505 ----- RESID 24 (A): 2.300 -0.157 ----- -0.295 0.522 ----- RESID 25 (A): -2.491 0.050 ----- 1.268 0.244 ----- RESID 26 (F): -2.005 0.083 ----- -0.582 -0.174 ----- RESID 27 (Q): 2.298 -0.665 ----- 0.781 -0.945 ----- RESID 28 (Y): -5.062 0.573 ----- 2.101 0.379 ----- RESID 29 (T): -5.456 0.269 ----- 2.168 1.911 ----- RESID 30 (R): -3.075 0.452 ----- -2.829 3.179 ----- RESID 31 (V): -0.721 -0.206 ----- 0.212 -1.666 ----- RESID 32 (K): -0.320 -0.278 ----- -2.742 -2.548 ----- RESID 33 (F): 0.312 -0.332 ----- 0.932 -0.649 ----- RESID 34 (P): ----- 2.316 ----- -0.382 1.616 ----- RESID 35 (L): 2.197 -0.351 ----- 1.231 -2.192 ----- RESID 36 (K): -2.800 -0.245 ----- 2.329 -0.097 ----- RESID 37 (T): -0.163 0.073 ----- 1.913 ----- ----- RESID 38 (P): ----- 0.502 ----- -0.460 -0.073 ----- RESID 39 (I): -0.068 -0.161 ----- -0.726 ----- ----- RESID 40 (T): -1.182 -0.045 ----- 0.506 -0.003 ----- RESID 41 (L): -1.996 0.222 ----- -1.008 0.883 ----- RESID 42 (L): -5.390 0.094 ----- 0.683 4.955 ----- RESID 43 (A): -1.328 0.431 ----- -2.286 1.972 ----- RESID 44 (D): -1.131 -0.238 ----- 0.446 -0.168 ----- RESID 45 (D): -3.033 -0.448 ----- -0.883 -4.081 ----- RESID 46 (G): 1.281 ----- ----- 0.542 ----- ----- RESID 47 (E): -1.509 -0.152 ----- 0.476 2.497 ----- RESID 48 (T): 3.544 -0.242 ----- 0.893 -2.150 ----- RESID 49 (E): -1.755 0.695 ----- -1.341 1.999 ----- RESID 50 (K): -4.983 -0.022 ----- -0.998 1.374 ----- RESID 51 (T): -4.606 0.173 ----- -2.041 1.281 ----- RESID 52 (F): 1.474 0.019 ----- -1.622 -0.966 ----- RESID 53 (P): ----- -0.144 ----- -0.444 -0.058 ----- RESID 54 (F): 4.411 0.046 ----- -1.649 -3.711 ----- RESID 55 (T): -5.247 -0.122 ----- 1.129 -2.180 ----- RESID 56 (K): -2.331 -1.550 ----- 0.411 1.375 ----- RESID 57 (E): 1.512 0.168 ----- -1.583 -2.445 ----- RESID 58 (K): -4.804 0.076 ----- -0.220 1.210 ----- RESID 59 (W): -5.815 0.143 ----- 1.179 1.414 ----- RESID 60 (P): ----- -0.324 ----- -2.651 -2.491 ----- RESID 61 (L): -1.375 -0.716 ----- 0.562 -0.097 ----- RESID 62 (L): -2.545 0.122 ----- -1.297 1.325 ----- RESID 63 (D): 1.618 0.267 ----- -1.268 0.173 ----- RESID 64 (S): -2.071 -0.378 ----- -0.792 -0.829 ----- RESID 65 (E): 0.486 -0.469 ----- -0.076 -1.401 ----- RESID 66 (T): 0.376 -0.277 ----- 1.123 -0.610 ----- RESID 67 (M): -4.993 -0.158 ----- -2.171 -3.114 ----- RESID 68 (K): -1.843 -0.038 ----- -0.268 1.031 ----- RESID 69 (E): -1.107 -0.315 ----- -0.115 -0.237 ----- RESID 70 (E): -2.069 -0.013 ----- 0.647 -0.013 ----- RESID 71 (R): 0.907 0.243 ----- -0.065 -0.501 ----- RESID 72 (I): -4.034 0.174 ----- -0.107 2.796 ----- RESID 73 (T): -2.254 0.360 ----- -1.641 -0.082 ----- RESID 74 (Q): -1.620 -0.060 ----- 0.565 -2.226 ----- RESID 75 (E): 4.765 -0.368 ----- 1.964 -0.683 ----- RESID 76 (E): -4.588 0.084 ----- -0.901 -0.663 ----- RESID 77 (G): 0.542 ----- ----- 0.499 ----- ----- RESID 78 (G): 0.929 ----- ----- 0.258 ----- ----- RESID 79 (I): -0.745 0.262 ----- -1.191 1.555 ----- RESID 80 (Y): 0.969 -0.112 ----- -0.863 1.324 ----- RESID 81 (V): 1.785 0.208 ----- 0.038 -1.476 ----- RESID 82 (S): 3.801 -0.043 ----- -1.915 0.663 ----- RESID 83 (K): -2.667 -0.146 ----- -0.359 0.566 ----- RESID 84 (F): 0.735 0.213 ----- 1.001 -0.411 ----- RESID 85 (T): 3.301 -0.072 ----- 0.088 -1.536 ----- RESID 86 (L): 0.472 0.010 ----- 0.481 -0.374 ----- RESID 87 (N): 7.361 0.163 ----- -1.275 -0.410 ----- RESID 88 (E): -0.931 0.399 ----- -1.055 -0.382 ----- RESID 89 (P): ----- -0.172 ----- 0.960 0.054 ----- RESID 90 (K): -7.883 0.164 ----- -0.468 -0.002 ----- RESID 91 (H): 1.134 0.300 ----- -0.909 0.011 ----- RESID 92 (K): -2.703 0.337 ----- -0.643 0.471 ----- RESID 93 (I): -0.246 0.597 ----- 0.598 -0.864 ----- RESID 94 (F): 2.047 -0.302 ----- 0.535 ----- ----- RESID 95 (E): -3.299 0.127 ----- 1.124 1.235 ----- RESID 96 (A): -3.070 0.435 ----- -1.074 3.332 ----- RESID 97 (G): -3.717 ----- ----- 0.466 ----- ----- RESID 98 (Y): -0.088 0.107 ----- 0.640 -0.823 ----- RESID 99 (E): 0.493 -0.133 ----- 0.182 0.243 ----- RESID 100 (E): 0.093 -0.493 ----- 1.361 -1.230 ----- RESID 101 (S): -2.812 0.137 ----- -1.659 0.050 ----- RESID 102 (E): -1.306 -0.353 ----- 0.390 -0.681 ----- RESID 103 (V): 0.143 0.020 ----- 0.517 -0.458 ----- RESID 104 (D): 1.678 0.104 ----- -0.323 -1.445 ----- RESID 105 (L): 0.003 0.447 ----- 0.029 2.091 ----- RESID 106 (R): 0.030 0.749 ----- 0.534 2.766 ----- RESID 107 (V): 1.439 0.348 ----- 0.878 1.188 ----- RESID 108 (E): 0.961 0.318 ----- 0.184 -1.012 ----- RESID 109 (F): 3.181 0.940 ----- -0.678 0.697 ----- RESID 110 (E): 1.403 -0.435 ----- 1.358 1.221 ----- RESID 111 (L): 7.468 -0.353 ----- -0.278 -2.420 ----- RESID 112 (Q): -1.033 0.126 ----- 1.659 -1.291 ----- RESID 113 (A): -4.932 0.013 ----- 0.475 0.158 ----- RESID 114 (D): -4.037 -0.103 ----- -0.545 -1.655 ----- RESID 115 (G): 0.056 ----- ----- 0.237 ----- ----- RESID 116 (K): -0.018 -0.317 ----- 0.055 -1.499 ----- RESID 117 (W): -3.798 ----- ----- 0.024 ----- ----- RESID 118 (Y): -9.907 0.543 ----- 0.726 4.158 ----- RESID 119 (V): -4.484 0.187 ----- -1.059 ----- ----- RESID 120 (V): -5.885 0.305 ----- -1.289 0.921 ----- RESID 121 (D): -1.155 0.519 ----- -0.207 -0.186 ----- RESID 122 (C): -2.576 0.854 ----- -1.365 3.198 ----- RESID 123 (Y): -0.486 0.192 ----- -1.011 -1.366 ----- RESID 124 (T): -0.648 0.537 ----- -4.306 -0.473 ----- RESID 125 (G): 4.460 ----- ----- 0.038 ----- ----- RESID 126 (W): -2.526 0.022 ----- 1.409 0.374 ----- RESID 127 (Y): 0.678 0.212 ----- -4.200 0.064 ----- RESID 128 (G): -2.609 ----- ----- 1.082 ----- ----- RESID 129 (Y): -0.140 -0.060 ----- 2.341 1.370 ----- RESID 130 (D): -4.248 -0.342 ----- -1.852 -2.616 ----- RESID 131 (L): 4.536 -0.386 ----- 1.684 -3.152 ----- RESID 132 (P): ----- -0.241 ----- 65.251 -0.566 ----- RESID 133 (I): 3.791 -0.115 ----- 1.781 -0.037 ----- RESID 134 (G): 1.846 ----- ----- 1.160 ----- ----- RESID 135 (E): -3.733 0.100 ----- -0.927 -0.103 ----- RESID 136 (L): 2.795 0.195 ----- 0.331 -0.512 ----- RESID 137 (K): 1.415 0.117 ----- 1.277 0.087 ----- RESID 138 (Q): -1.010 0.017 ----- -1.045 -0.100 ----- RESID 139 (T): 1.109 0.757 ----- 0.887 -0.111 ----- RESID 140 (I): 0.245 0.043 ----- 0.406 0.945 ----- RESID 141 (Q): 0.301 0.058 ----- -0.472 -0.975 ----- RESID 142 (N): 1.281 -0.108 ----- -0.352 -0.835 ----- RESID 143 (V): 3.916 -0.777 ----- 0.040 -0.213 ----- RESID 144 (K): 1.392 -0.158 ----- 0.258 -0.229 ----- RESID 145 (E): -0.652 0.140 ----- -0.129 -0.305 ----- RESID 146 (E): 1.953 0.173 ----- -0.185 -1.330 ----- RESID 147 (N): 0.795 0.011 ----- -1.817 -0.569 ----- RESID 148 (A): 2.208 -0.156 ----- 0.647 -0.672 ----- RESID 149 (A): -0.994 0.062 ----- 0.320 -1.034 ----- RESID 150 (F): -1.384 0.063 ----- -0.534 -0.370 ----- RESID 151 (K): -1.177 -0.211 ----- 0.108 0.793 ----- RESID 152 (E): -3.385 -0.110 ----- 0.723 -0.117 ----- RESID 153 (I): -7.525 0.271 ----- -1.204 -0.696 ----- RESID 154 (H): 0.709 0.253 ----- -1.077 -1.202 ----- DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 146 Average Difference: 0.602 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 150 Average Difference: -0.021 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.429 ppm Count: 152 Average Difference: -0.324 +/- 5.437 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 136 Average Difference: 0.132 +/- 1.498 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 3 (S): N 114.847 114.847 114.866 -0.019 RESID 3 (S): HA 4.463 4.463 4.569 -0.106 RESID 3 (S): CA 58.340 58.340 58.370 -0.030 RESID 3 (S): CB 63.457 63.457 64.381 -0.924 RESID 4 (E): N 121.498 121.498 121.649 -0.151 RESID 4 (E): HA 4.332 4.332 4.787 -0.455 RESID 4 (E): CA 56.443 56.443 56.235 0.208 RESID 4 (E): CB 29.966 29.966 31.367 -1.401 RESID 5 (L): N 121.589 121.589 121.886 -0.297 RESID 5 (L): HA 4.437 4.437 4.475 -0.038 RESID 5 (L): CA 55.019 55.019 54.973 0.046 RESID 5 (L): CB 42.243 42.243 43.513 -1.270 RESID 6 (T): N 113.708 113.708 114.699 -0.991 RESID 6 (T): HA 4.470 4.470 4.140 0.330 RESID 6 (T): CA 61.409 61.409 63.232 -1.823 RESID 6 (T): CB 69.544 69.544 69.276 0.268 RESID 7 (T): N 114.945 114.945 112.873 2.072 RESID 7 (T): HA 4.415 4.415 4.606 -0.191 RESID 7 (T): CA 61.435 61.435 61.955 -0.520 RESID 7 (T): CB 69.506 69.506 70.334 -0.828 RESID 8 (Q): N 121.368 121.368 124.315 -2.947 RESID 8 (Q): CA 55.684 55.684 57.971 -2.288 RESID 9 (D): N 120.595 120.595 116.759 3.836 RESID 9 (D): HA 4.647 4.647 4.724 -0.077 RESID 9 (D): CA 54.115 54.115 53.613 0.502 RESID 9 (D): CB 41.328 41.328 41.905 -0.577 RESID 10 (G): N 106.984 106.984 106.722 0.262 RESID 10 (G): CA 44.495 44.495 45.107 -0.612 RESID 11 (E): N 120.879 120.879 120.486 0.393 RESID 11 (E): HA 4.189 4.189 4.277 -0.088 RESID 11 (E): CA 56.510 56.510 56.623 -0.113 RESID 11 (E): CB 33.069 33.069 31.442 1.627 RESID 12 (D): N 126.686 126.686 123.091 3.595 RESID 12 (D): HA 4.750 4.750 4.787 -0.037 RESID 12 (D): CA 54.347 54.347 54.418 -0.071 RESID 12 (D): CB 42.771 42.771 42.498 0.273 RESID 13 (F): N 128.055 128.055 119.566 8.489 RESID 13 (F): HA 3.412 3.412 3.466 -0.054 RESID 13 (F): CA 62.551 62.551 59.300 3.251 RESID 13 (F): CB 38.833 38.833 38.305 0.528 RESID 14 (K): N 117.498 117.498 119.464 -1.966 RESID 14 (K): HA 3.581 3.581 3.801 -0.220 RESID 14 (K): CA 59.461 59.461 58.474 0.987 RESID 14 (K): CB 31.344 31.344 31.419 -0.075 RESID 15 (S): N 113.775 113.775 111.431 2.344 RESID 15 (S): HA 4.167 4.167 4.368 -0.201 RESID 15 (S): CA 61.099 61.099 59.988 1.111 RESID 15 (S): CB 62.428 62.428 62.690 -0.262 RESID 16 (F): N 122.292 122.292 114.651 7.641 RESID 16 (F): HA 4.290 4.290 4.730 -0.440 RESID 16 (F): CA 59.773 59.773 57.228 2.545 RESID 16 (F): CB 37.175 37.175 39.567 -2.392 RESID 17 (L): N 122.472 122.472 123.859 -1.387 RESID 17 (L): HA 2.850 2.850 3.630 -0.779 RESID 17 (L): CA 56.619 56.619 58.109 -1.490 RESID 17 (L): CB 40.462 40.462 40.901 -0.439 RESID 18 (D): N 117.331 117.331 118.141 -0.810 RESID 18 (D): HA 4.115 4.115 4.181 -0.066 RESID 18 (D): CA 56.395 56.395 56.828 -0.433 RESID 18 (D): CB 40.353 40.353 40.609 -0.256 RESID 19 (K): N 120.032 120.032 119.962 0.070 RESID 19 (K): HA 3.677 3.677 3.853 -0.176 RESID 19 (K): CA 59.067 59.067 59.660 -0.592 RESID 19 (K): CB 31.936 31.936 32.391 -0.455 RESID 20 (F): N 119.607 119.607 117.556 2.051 RESID 20 (F): HA 4.109 4.109 4.564 -0.455 RESID 20 (F): CA 62.090 62.090 60.013 2.078 RESID 20 (F): CB 40.469 40.469 38.724 1.745 RESID 21 (T): N 101.473 101.473 110.666 -9.193 RESID 21 (T): HA 4.259 4.259 3.556 0.703 RESID 21 (T): CA 61.774 61.774 63.537 -1.763 RESID 22 (S): N 111.453 111.453 116.014 -4.561 RESID 22 (S): HA 4.165 4.165 4.281 -0.116 RESID 22 (S): CA 58.215 58.215 57.313 0.902 RESID 22 (S): CB 64.570 64.570 64.249 0.321 RESID 23 (S): N 114.184 114.184 116.138 -1.954 RESID 23 (S): HA 4.764 4.764 5.227 -0.463 RESID 23 (S): CA 55.669 55.669 57.526 -1.857 RESID 23 (S): CB 64.011 64.011 64.094 -0.083 RESID 24 (A): N 133.370 133.370 129.374 3.996 RESID 24 (A): HA 3.956 3.956 4.334 -0.378 RESID 24 (A): CA 55.106 55.106 56.037 -0.931 RESID 24 (A): CB 19.835 19.835 19.181 0.653 RESID 25 (A): N 117.430 117.430 119.827 -2.397 RESID 25 (A): HA 4.317 4.317 4.427 -0.110 RESID 25 (A): CA 55.201 55.201 54.301 0.900 RESID 25 (A): CB 18.349 18.349 18.354 -0.005 RESID 26 (F): N 116.042 116.042 117.483 -1.441 RESID 26 (F): HA 4.310 4.310 4.809 -0.499 RESID 26 (F): CA 60.759 60.759 59.640 1.119 RESID 26 (F): CB 39.310 39.310 40.322 -1.012 RESID 27 (Q): N 121.820 121.820 120.653 1.167 RESID 27 (Q): HA 3.391 3.391 4.142 -0.751 RESID 27 (Q): CA 60.094 60.094 59.684 0.410 RESID 27 (Q): CB 27.457 27.457 28.691 -1.234 RESID 28 (Y): N 111.517 111.517 115.664 -4.147 RESID 28 (Y): HA 4.130 4.130 3.923 0.207 RESID 28 (Y): CA 62.357 62.357 59.119 3.238 RESID 28 (Y): CB 38.568 38.568 37.795 0.773 RESID 29 (T): N 106.324 106.324 110.236 -3.912 RESID 29 (T): HA 4.489 4.489 4.445 0.044 RESID 29 (T): CA 63.765 63.765 62.705 1.060 RESID 29 (T): CB 69.568 69.568 69.345 0.223 RESID 30 (R): N 117.696 117.696 121.340 -3.644 RESID 30 (R): HA 4.701 4.701 4.946 -0.245 RESID 30 (R): CA 52.760 52.760 55.709 -2.949 RESID 30 (R): CB 35.047 35.047 32.187 2.860 RESID 31 (V): N 119.395 119.395 118.720 0.675 RESID 31 (V): HA 4.230 4.230 4.624 -0.394 RESID 31 (V): CA 61.191 61.191 59.914 1.277 RESID 31 (V): CB 32.173 32.173 34.158 -1.985 RESID 32 (K): N 126.124 126.124 123.316 2.808 RESID 32 (K): HA 4.184 4.184 4.444 -0.260 RESID 32 (K): CA 53.958 53.958 54.126 -0.168 RESID 32 (K): CB 31.112 31.112 35.769 -4.657 RESID 33 (F): N 119.303 119.303 120.153 -0.850 RESID 33 (F): HA 4.514 4.514 4.736 -0.222 RESID 33 (F): CA 56.272 56.272 54.959 1.313 RESID 33 (F): CB 40.378 40.378 40.276 0.102 RESID 34 (P): HA 4.968 4.968 4.702 0.266 RESID 34 (P): CA 61.633 61.633 62.554 -0.922 RESID 34 (P): CB 33.732 33.732 33.023 0.709 RESID 35 (L): N 120.016 120.016 118.225 1.791 RESID 35 (L): HA 4.222 4.222 4.325 -0.103 RESID 35 (L): CA 54.840 54.840 53.774 1.066 RESID 35 (L): CB 41.244 41.244 42.844 -1.600 RESID 36 (K): N 117.066 117.066 118.675 -1.609 RESID 36 (K): HA 3.975 3.975 4.370 -0.395 RESID 36 (K): CA 60.247 60.247 57.837 2.410 RESID 36 (K): CB 32.832 32.832 33.247 -0.415 RESID 37 (T): N 117.574 117.574 118.850 -1.276 RESID 37 (T): HA 4.797 4.797 4.861 -0.064 RESID 37 (T): CA 60.396 60.396 59.940 0.456 RESID 38 (P): HA 5.019 5.019 4.862 0.157 RESID 38 (P): CA 61.923 61.923 62.344 -0.421 RESID 38 (P): CB 32.631 32.631 32.837 -0.206 RESID 39 (I): N 119.949 119.949 119.462 0.487 RESID 39 (I): HA 4.239 4.239 4.475 -0.236 RESID 39 (I): CA 62.133 62.133 60.853 1.280 RESID 40 (T): N 123.962 123.962 125.305 -1.343 RESID 40 (T): HA 5.057 5.057 5.087 -0.030 RESID 40 (T): CA 62.262 62.262 62.155 0.107 RESID 40 (T): CB 69.891 69.891 70.006 -0.115 RESID 41 (L): N 125.633 125.633 126.995 -1.362 RESID 41 (L): HA 5.102 5.102 4.786 0.316 RESID 41 (L): CA 52.638 52.638 53.355 -0.717 RESID 41 (L): CB 45.180 45.180 44.907 0.273 RESID 42 (L): N 120.788 120.788 122.955 -2.167 RESID 42 (L): HA 4.748 4.748 4.740 0.008 RESID 42 (L): CA 53.724 53.724 54.296 -0.572 RESID 42 (L): CB 44.384 44.384 43.357 1.027 RESID 43 (A): N 123.073 123.073 129.427 -6.354 RESID 43 (A): HA 4.430 4.430 4.238 0.192 RESID 43 (A): CA 51.288 51.288 52.720 -1.432 RESID 43 (A): CB 20.014 20.014 19.257 0.757 RESID 44 (D): N 118.196 118.196 117.586 0.610 RESID 44 (D): HA 4.426 4.426 4.377 0.050 RESID 44 (D): CA 56.028 56.028 56.989 -0.961 RESID 44 (D): CB 40.210 40.210 40.892 -0.682 RESID 45 (D): N 115.018 115.018 116.570 -1.552 RESID 45 (D): HA 4.469 4.469 4.496 -0.027 RESID 45 (D): CA 53.794 53.794 54.616 -0.822 RESID 45 (D): CB 39.864 39.864 40.563 -0.699 RESID 46 (G): N 107.499 107.499 107.009 0.490 RESID 46 (G): CA 45.914 45.914 45.537 0.377 RESID 47 (E): N 117.331 117.331 118.588 -1.257 RESID 47 (E): HA 4.531 4.531 4.602 -0.071 RESID 47 (E): CA 56.938 56.938 56.068 0.870 RESID 47 (E): CB 33.133 33.133 30.613 2.520 RESID 48 (T): N 118.462 118.462 116.185 2.277 RESID 48 (T): HA 4.243 4.243 4.441 -0.198 RESID 48 (T): CA 62.834 62.834 62.165 0.669 RESID 48 (T): CB 68.649 68.649 70.322 -1.673 RESID 49 (E): N 123.834 123.834 127.604 -3.770 RESID 49 (E): HA 4.945 4.945 4.437 0.508 RESID 49 (E): CA 55.358 55.358 56.945 -1.587 RESID 49 (E): CB 31.395 31.395 29.854 1.541 RESID 50 (K): N 122.868 122.868 127.747 -4.879 RESID 50 (K): HA 4.641 4.641 4.458 0.183 RESID 50 (K): CA 54.111 54.111 55.201 -1.090 RESID 50 (K): CB 35.312 35.312 33.396 1.916 RESID 51 (T): N 111.386 111.386 117.617 -6.231 RESID 51 (T): HA 5.619 5.619 5.077 0.542 RESID 51 (T): CA 58.980 58.980 61.335 -2.355 RESID 51 (T): CB 71.277 71.277 69.015 2.262 RESID 52 (F): N 120.631 120.631 126.466 -5.835 RESID 52 (F): HA 4.963 4.963 4.780 0.183 RESID 52 (F): CA 54.129 54.129 55.538 -1.409 RESID 52 (F): CB 41.049 41.049 39.823 1.226 RESID 53 (P): HA 4.448 4.448 4.305 0.143 RESID 53 (P): CA 62.489 62.489 62.275 0.214 RESID 53 (P): CB 32.240 32.240 31.997 0.243 RESID 54 (F): N 128.034 128.034 119.414 8.620 RESID 54 (F): HA 4.828 4.828 4.673 0.155 RESID 54 (F): CA 55.509 55.509 54.617 0.892 RESID 54 (F): CB 37.028 37.028 36.595 0.433 RESID 55 (T): N 111.757 111.757 113.156 -1.399 RESID 55 (T): HA 4.413 4.413 4.247 0.166 RESID 55 (T): CA 60.578 60.578 60.728 -0.150 RESID 55 (T): CB 69.447 69.447 70.505 -1.058 RESID 56 (K): N 118.734 118.734 119.331 -0.597 RESID 56 (K): HA 2.482 2.482 4.133 -1.651 RESID 56 (K): CA 59.381 59.381 59.052 0.329 RESID 56 (K): CB 33.250 33.250 31.857 1.393 RESID 57 (E): N 119.675 119.675 119.482 0.193 RESID 57 (E): HA 4.269 4.269 4.172 0.097 RESID 57 (E): CA 57.152 57.152 58.919 -1.767 RESID 57 (E): CB 26.950 26.950 29.911 -2.961 RESID 58 (K): N 114.700 114.700 118.923 -4.223 RESID 58 (K): HA 4.312 4.312 4.274 0.038 RESID 58 (K): CA 55.595 55.595 55.164 0.431 RESID 58 (K): CB 32.011 32.011 30.360 1.651 RESID 59 (W): N 118.204 118.204 125.512 -7.308 RESID 59 (W): HA 5.099 5.099 5.102 -0.003 RESID 59 (W): CA 55.577 55.577 55.356 0.221 RESID 59 (W): CB 32.037 32.037 30.322 1.715 RESID 60 (P): HA 4.263 4.263 4.427 -0.164 RESID 60 (P): CA 59.721 59.721 62.574 -2.853 RESID 60 (P): CB 29.849 29.849 32.343 -2.494 RESID 61 (L): N 123.758 123.758 124.713 -0.955 RESID 61 (L): HA 3.639 3.639 4.328 -0.689 RESID 61 (L): CA 54.875 54.875 54.354 0.521 RESID 61 (L): CB 40.815 40.815 41.393 -0.578 RESID 62 (L): N 124.052 124.052 125.351 -1.299 RESID 62 (L): HA 4.355 4.355 4.243 0.112 RESID 62 (L): CA 53.992 53.992 54.526 -0.534 RESID 62 (L): CB 44.686 44.686 43.042 1.643 RESID 63 (D): N 117.271 117.271 116.417 0.854 RESID 63 (D): HA 5.033 5.033 4.732 0.301 RESID 63 (D): CA 51.101 51.101 52.820 -1.719 RESID 63 (D): CB 43.345 43.345 43.086 0.260 RESID 64 (S): N 112.856 112.856 113.518 -0.662 RESID 64 (S): HA 3.865 3.865 4.378 -0.513 RESID 64 (S): CA 60.910 60.910 61.903 -0.993 RESID 64 (S): CB 62.378 62.378 63.545 -1.167 RESID 65 (E): N 120.070 120.070 120.985 -0.915 RESID 65 (E): HA 4.018 4.018 4.288 -0.270 RESID 65 (E): CA 58.343 58.343 58.039 0.304 RESID 65 (E): CB 28.887 28.887 29.714 -0.827 RESID 66 (T): N 115.852 115.852 113.905 1.947 RESID 66 (T): HA 3.991 3.991 4.247 -0.256 RESID 66 (T): CA 65.804 65.804 64.974 0.830 RESID 66 (T): CB 68.451 68.451 69.172 -0.721 RESID 67 (M): N 113.585 113.585 121.228 -7.643 RESID 67 (M): HA 4.267 4.267 4.689 -0.422 RESID 67 (M): CA 52.135 52.135 53.482 -1.347 RESID 67 (M): CB 28.963 28.963 30.142 -1.179 RESID 68 (K): N 118.462 118.462 121.532 -3.070 RESID 68 (K): HA 4.370 4.370 4.599 -0.229 RESID 68 (K): CA 55.482 55.482 55.299 0.183 RESID 68 (K): CB 34.179 34.179 35.071 -0.892 RESID 69 (E): N 121.700 121.700 124.197 -2.497 RESID 69 (E): HA 4.524 4.524 4.808 -0.284 RESID 69 (E): CA 55.942 55.942 56.289 -0.347 RESID 69 (E): CB 30.424 30.424 30.797 -0.373 RESID 70 (E): N 123.445 123.445 125.652 -2.207 RESID 70 (E): HA 4.697 4.697 4.609 0.088 RESID 70 (E): CA 55.473 55.473 55.467 0.006 RESID 70 (E): CB 33.162 33.162 32.963 0.199 RESID 71 (R): N 122.150 122.150 123.642 -1.492 RESID 71 (R): HA 5.151 5.151 4.773 0.378 RESID 71 (R): CA 55.448 55.448 55.225 0.223 RESID 71 (R): CB 31.703 31.703 30.378 1.325 RESID 72 (I): N 125.686 125.686 125.761 -0.075 RESID 72 (I): HA 4.596 4.596 4.020 0.576 RESID 72 (I): CA 59.512 59.512 61.432 -1.920 RESID 72 (I): CB 41.095 41.095 37.310 3.785 RESID 73 (T): N 121.600 121.600 123.427 -1.827 RESID 73 (T): HA 4.603 4.603 4.296 0.307 RESID 73 (T): CA 61.937 61.937 62.496 -0.559 RESID 73 (T): CB 68.669 68.669 68.954 -0.285 RESID 74 (Q): N 124.607 124.607 126.780 -2.173 RESID 74 (Q): HA 4.581 4.581 4.611 -0.030 RESID 74 (Q): CA 54.689 54.689 54.109 0.580 RESID 74 (Q): CB 29.490 29.490 31.447 -1.957 RESID 75 (E): N 122.962 122.962 119.256 3.706 RESID 75 (E): HA 4.059 4.059 4.433 -0.374 RESID 75 (E): CA 58.845 58.845 56.653 2.192 RESID 75 (E): CB 29.573 29.573 30.207 -0.634 RESID 76 (E): N 115.466 115.466 119.348 -3.882 RESID 76 (E): HA 4.308 4.308 4.526 -0.218 RESID 76 (E): CA 56.777 56.777 55.860 0.917 RESID 76 (E): CB 29.072 29.072 29.791 -0.719 RESID 77 (G): N 106.771 106.771 107.354 -0.583 RESID 77 (G): CA 45.014 45.014 45.228 -0.214 RESID 78 (G): N 108.535 108.535 107.906 0.629 RESID 78 (G): CA 44.707 44.707 44.824 -0.117 RESID 79 (I): N 121.066 121.066 121.797 -0.731 RESID 79 (I): HA 4.807 4.807 4.484 0.323 RESID 79 (I): CA 60.343 60.343 61.634 -1.291 RESID 79 (I): CB 39.220 39.220 37.770 1.450 RESID 80 (Y): N 130.709 130.709 130.584 0.125 RESID 80 (Y): HA 4.264 4.264 4.509 -0.245 RESID 80 (Y): CA 58.161 58.161 58.788 -0.626 RESID 80 (Y): CB 40.621 40.621 38.674 1.947 RESID 81 (V): N 126.965 126.965 126.087 0.878 RESID 81 (V): HA 4.854 4.854 5.014 -0.160 RESID 81 (V): CA 60.457 60.457 59.204 1.253 RESID 81 (V): CB 35.004 35.004 36.120 -1.115 RESID 82 (S): N 120.914 120.914 123.147 -2.233 RESID 82 (S): HA 5.185 5.185 5.074 0.111 RESID 82 (S): CA 55.260 55.260 57.331 -2.071 RESID 82 (S): CB 64.785 64.785 63.575 1.210 RESID 83 (K): N 119.415 119.415 123.195 -3.780 RESID 83 (K): HA 4.778 4.778 4.897 -0.119 RESID 83 (K): CA 54.759 54.759 54.728 0.030 RESID 83 (K): CB 35.514 35.514 35.766 -0.252 RESID 84 (F): N 119.220 119.220 119.207 0.013 RESID 84 (F): HA 5.441 5.441 5.330 0.111 RESID 84 (F): CA 58.414 58.414 57.846 0.568 RESID 84 (F): CB 37.523 37.523 40.244 -2.721 RESID 85 (T): N 119.257 119.257 116.185 3.072 RESID 85 (T): HA 4.057 4.057 4.179 -0.122 RESID 85 (T): CA 62.660 62.660 64.036 -1.376 RESID 85 (T): CB 67.698 67.698 69.637 -1.939 RESID 86 (L): N 121.612 121.612 121.803 -0.191 RESID 86 (L): HA 4.598 4.598 4.649 -0.051 RESID 86 (L): CA 55.245 55.245 55.223 0.022 RESID 86 (L): CB 44.657 44.657 45.171 -0.514 RESID 87 (N): N 127.684 127.684 123.757 3.927 RESID 87 (N): HA 5.011 5.011 4.814 0.197 RESID 87 (N): CA 51.299 51.299 52.444 -1.145 RESID 87 (N): CB 38.595 38.595 38.842 -0.247 RESID 88 (E): N 120.509 120.509 121.803 -1.294 RESID 88 (E): HA 4.857 4.857 4.735 0.122 RESID 88 (E): CA 54.382 54.382 53.809 0.573 RESID 88 (E): CB 29.808 29.808 31.128 -1.320 RESID 89 (P): HA 4.381 4.381 4.281 0.100 RESID 89 (P): CA 65.898 65.898 65.303 0.595 RESID 89 (P): CB 32.351 32.351 32.067 0.284 RESID 90 (K): N 107.288 107.288 114.956 -7.668 RESID 90 (K): HA 4.684 4.684 4.367 0.317 RESID 90 (K): CA 54.979 54.979 55.473 -0.494 RESID 90 (K): CB 32.994 32.994 33.137 -0.143 RESID 91 (H): N 119.523 119.523 118.275 1.248 RESID 91 (H): HA 5.777 5.777 5.654 0.123 RESID 91 (H): CA 53.705 53.705 54.290 -0.585 RESID 91 (H): CB 32.194 32.194 32.887 -0.693 RESID 92 (K): N 122.527 122.527 127.048 -4.521 RESID 92 (K): HA 5.129 5.129 4.812 0.317 RESID 92 (K): CA 54.291 54.291 55.924 -1.633 RESID 92 (K): CB 37.479 37.479 36.501 0.979 RESID 93 (I): N 121.564 121.564 126.821 -5.257 RESID 93 (I): HA 5.310 5.310 4.312 0.998 RESID 93 (I): CA 61.137 61.137 60.817 0.320 RESID 93 (I): CB 41.088 41.088 40.120 0.968 RESID 94 (F): N 128.955 128.955 130.131 -1.176 RESID 94 (F): HA 4.900 4.900 4.703 0.197 RESID 94 (F): CA 55.843 55.843 54.435 1.407 RESID 95 (E): N 124.809 124.809 125.695 -0.886 RESID 95 (E): HA 5.418 5.418 5.093 0.325 RESID 95 (E): CA 54.481 54.481 53.221 1.260 RESID 95 (E): CB 35.160 35.160 33.098 2.062 RESID 96 (A): N 123.759 123.759 120.988 2.771 RESID 96 (A): HA 5.379 5.379 5.127 0.252 RESID 96 (A): CA 49.541 49.541 50.415 -0.874 RESID 96 (A): CB 23.830 23.830 22.102 1.728 RESID 97 (G): N 106.592 106.592 107.601 -1.009 RESID 97 (G): CA 45.435 45.435 45.336 0.099 RESID 98 (Y): N 119.250 119.250 119.666 -0.416 RESID 98 (Y): HA 4.818 4.818 4.672 0.146 RESID 98 (Y): CA 59.387 59.387 57.955 1.432 RESID 98 (Y): CB 38.122 38.122 38.372 -0.250 RESID 99 (E): N 123.080 123.080 125.240 -2.160 RESID 99 (E): HA 4.009 4.009 4.027 -0.018 RESID 99 (E): CA 58.409 58.409 58.938 -0.529 RESID 99 (E): CB 30.254 30.254 29.853 0.401 RESID 100 (E): N 116.459 116.459 117.207 -0.748 RESID 100 (E): HA 4.036 4.036 4.550 -0.514 RESID 100 (E): CA 57.404 57.404 56.112 1.292 RESID 100 (E): CB 27.576 27.576 29.939 -2.363 RESID 101 (S): N 113.069 113.069 115.144 -2.075 RESID 101 (S): HA 4.839 4.839 4.640 0.199 RESID 101 (S): CA 56.024 56.024 57.119 -1.095 RESID 101 (S): CB 64.806 64.806 64.812 -0.006 RESID 102 (E): N 120.439 120.439 121.272 -0.833 RESID 102 (E): HA 4.389 4.389 4.431 -0.042 RESID 102 (E): CA 55.804 55.804 56.221 -0.417 RESID 102 (E): CB 29.985 29.985 30.059 -0.074 RESID 103 (V): N 118.899 118.899 115.281 3.618 RESID 103 (V): HA 4.086 4.086 3.981 0.105 RESID 103 (V): CA 62.699 62.699 61.956 0.743 RESID 103 (V): CB 32.261 32.261 32.357 -0.096 RESID 104 (D): N 120.965 120.965 119.145 1.820 RESID 104 (D): HA 5.003 5.003 4.955 0.048 RESID 104 (D): CA 54.914 54.914 53.850 1.064 RESID 104 (D): CB 42.791 42.791 44.032 -1.241 RESID 105 (L): N 120.365 120.365 119.657 0.708 RESID 105 (L): HA 5.295 5.295 4.944 0.351 RESID 105 (L): CA 54.431 54.431 54.652 -0.221 RESID 105 (L): CB 46.001 46.001 45.280 0.721 RESID 106 (R): N 126.289 126.289 126.591 -0.302 RESID 106 (R): HA 5.825 5.825 4.939 0.886 RESID 106 (R): CA 54.672 54.672 54.299 0.373 RESID 106 (R): CB 33.920 33.920 32.980 0.940 RESID 107 (V): N 126.145 126.145 124.256 1.889 RESID 107 (V): HA 4.679 4.679 4.503 0.176 RESID 107 (V): CA 61.671 61.671 60.606 1.065 RESID 107 (V): CB 35.350 35.350 33.167 2.183 RESID 108 (E): N 127.093 127.093 125.754 1.339 RESID 108 (E): HA 5.267 5.267 4.652 0.615 RESID 108 (E): CA 54.761 54.761 54.172 0.589 RESID 108 (E): CB 32.567 32.567 34.051 -1.484 RESID 109 (F): N 124.592 124.592 120.434 4.158 RESID 109 (F): HA 6.028 6.028 5.210 0.818 RESID 109 (F): CA 55.945 55.945 56.421 -0.476 RESID 109 (F): CB 43.099 43.099 42.103 0.996 RESID 110 (E): N 122.143 122.143 122.597 -0.454 RESID 110 (E): HA 5.193 5.193 5.273 -0.080 RESID 110 (E): CA 55.443 55.443 54.562 0.881 RESID 110 (E): CB 35.816 35.816 34.071 1.745 RESID 111 (L): N 129.616 129.616 126.924 2.692 RESID 111 (L): HA 3.808 3.808 3.775 0.033 RESID 111 (L): CA 53.470 53.470 55.186 -1.716 RESID 111 (L): CB 40.400 40.400 41.828 -1.428 RESID 112 (Q): N 124.742 124.742 125.959 -1.217 RESID 112 (Q): HA 4.439 4.439 4.401 0.038 RESID 112 (Q): CA 55.802 55.802 53.658 2.143 RESID 112 (Q): CB 28.753 28.753 29.761 -1.008 RESID 113 (A): N 121.195 121.195 123.417 -2.222 RESID 113 (A): HA 4.048 4.048 4.036 0.012 RESID 113 (A): CA 54.518 54.518 54.038 0.481 RESID 113 (A): CB 18.199 18.199 18.474 -0.275 RESID 114 (D): N 114.525 114.525 117.875 -3.350 RESID 114 (D): HA 4.399 4.399 4.478 -0.079 RESID 114 (D): CA 52.908 52.908 54.459 -1.552 RESID 114 (D): CB 39.058 39.058 41.218 -2.160 RESID 115 (G): N 107.526 107.526 107.205 0.321 RESID 115 (G): CA 45.784 45.784 45.640 0.144 RESID 116 (K): N 118.818 118.818 118.503 0.315 RESID 116 (K): HA 4.450 4.450 4.328 0.122 RESID 116 (K): CA 54.171 54.171 54.435 -0.264 RESID 116 (K): CB 35.039 35.039 33.111 1.928 RESID 117 (W): N 118.939 118.939 121.826 -2.887 RESID 117 (W): CA 56.956 56.956 57.806 -0.850 RESID 118 (Y): N 112.644 112.644 122.638 -9.994 RESID 118 (Y): HA 5.277 5.277 5.006 0.271 RESID 118 (Y): CA 56.219 56.219 55.369 0.850 RESID 118 (Y): CB 43.282 43.282 41.359 1.923 RESID 119 (V): N 119.842 119.842 122.791 -2.949 RESID 119 (V): HA 4.515 4.515 4.459 0.056 RESID 119 (V): CA 62.442 62.442 64.400 -1.958 RESID 120 (V): N 114.552 114.552 115.580 -1.028 RESID 120 (V): HA 4.738 4.738 4.548 0.190 RESID 120 (V): CA 59.595 59.595 60.549 -0.954 RESID 120 (V): CB 32.852 32.852 33.254 -0.402 RESID 121 (D): N 118.234 118.234 119.392 -1.158 RESID 121 (D): HA 5.263 5.263 4.851 0.412 RESID 121 (D): CA 53.663 53.663 53.776 -0.114 RESID 121 (D): CB 43.887 43.887 44.681 -0.794 RESID 122 (C): N 121.036 121.036 124.316 -3.280 RESID 122 (C): HA 5.571 5.571 4.682 0.889 RESID 122 (C): CA 57.052 57.052 58.520 -1.468 RESID 122 (C): CB 30.834 30.834 27.687 3.147 RESID 123 (Y): N 127.672 127.672 125.347 2.325 RESID 123 (Y): HA 5.010 5.010 4.834 0.176 RESID 123 (Y): CA 57.169 57.169 58.471 -1.302 RESID 123 (Y): CB 41.408 41.408 42.618 -1.210 RESID 124 (T): N 120.833 120.833 122.708 -1.875 RESID 124 (T): HA 4.987 4.987 4.560 0.427 RESID 124 (T): CA 57.153 57.153 61.279 -4.126 RESID 124 (T): CB 68.607 68.607 69.246 -0.639 RESID 125 (G): N 114.347 114.347 110.127 4.220 RESID 125 (G): CA 46.328 46.328 46.059 0.269 RESID 126 (W): N 119.918 119.918 122.896 -2.978 RESID 126 (W): HA 4.070 4.070 4.025 0.045 RESID 126 (W): CA 60.564 60.564 59.459 1.105 RESID 126 (W): CB 29.639 29.639 29.446 0.193 RESID 127 (Y): N 113.911 113.911 111.972 1.939 RESID 127 (Y): HA 4.994 4.994 4.690 0.304 RESID 127 (Y): CA 53.384 53.384 57.776 -4.392 RESID 127 (Y): CB 38.584 38.584 38.395 0.189 RESID 128 (G): N 105.181 105.181 106.568 -1.387 RESID 128 (G): CA 45.189 45.189 44.747 0.442 RESID 129 (Y): N 116.588 116.588 122.265 -5.677 RESID 129 (Y): HA 4.664 4.664 4.140 0.524 RESID 129 (Y): CA 59.565 59.565 59.950 -0.385 RESID 129 (Y): CB 38.853 38.853 36.861 1.992 RESID 130 (D): N 115.195 115.195 119.531 -4.336 RESID 130 (D): HA 4.385 4.385 4.505 -0.120 RESID 130 (D): CA 53.130 53.130 55.892 -2.762 RESID 130 (D): CB 38.685 38.685 41.693 -3.008 RESID 131 (L): N 124.887 124.887 117.672 7.215 RESID 131 (L): HA 4.481 4.481 4.934 -0.453 RESID 131 (L): CA 53.605 53.605 51.761 1.844 RESID 131 (L): CB 42.441 42.441 42.691 -0.250 RESID 132 (P): HA 4.683 4.683 4.735 -0.052 RESID 132 (P): CA 127.065 127.065 61.388 65.677 RESID 132 (P): CB 32.327 32.327 33.802 -1.475 RESID 133 (I): N 123.765 123.765 120.231 3.534 RESID 133 (I): HA 3.729 3.729 3.690 0.039 RESID 133 (I): CA 64.860 64.860 64.037 0.824 RESID 133 (I): CB 38.063 38.063 38.331 -0.268 RESID 134 (G): N 107.030 107.030 106.515 0.515 RESID 134 (G): CA 45.976 45.976 46.448 -0.472 RESID 135 (E): N 116.566 116.566 121.228 -4.662 RESID 135 (E): HA 4.664 4.664 4.266 0.398 RESID 135 (E): CA 55.414 55.414 56.996 -1.583 RESID 135 (E): CB 30.195 30.195 28.705 1.490 RESID 136 (L): N 124.239 124.239 122.739 1.500 RESID 136 (L): HA 4.044 4.044 3.917 0.127 RESID 136 (L): CA 59.116 59.116 58.592 0.524 RESID 136 (L): CB 41.007 41.007 41.320 -0.313 RESID 137 (K): N 117.225 117.225 117.103 0.122 RESID 137 (K): HA 3.863 3.863 3.781 0.082 RESID 137 (K): CA 60.455 60.455 59.280 1.175 RESID 137 (K): CB 31.203 31.203 31.269 -0.066 RESID 138 (Q): N 118.718 118.718 119.274 -0.556 RESID 138 (Q): HA 4.052 4.052 4.172 -0.120 RESID 138 (Q): CA 57.875 57.875 58.206 -0.331 RESID 138 (Q): CB 28.235 28.235 28.010 0.225 RESID 139 (T): N 117.970 117.970 118.067 -0.097 RESID 139 (T): HA 4.532 4.532 3.951 0.581 RESID 139 (T): CA 68.145 68.145 67.038 1.107 RESID 139 (T): CB 68.103 68.103 68.542 -0.439 RESID 140 (I): N 120.391 120.391 121.209 -0.818 RESID 140 (I): HA 3.727 3.727 3.954 -0.227 RESID 140 (I): CA 65.256 65.256 64.729 0.527 RESID 140 (I): CB 38.113 38.113 37.920 0.193 RESID 141 (Q): N 118.917 118.917 118.355 0.562 RESID 141 (Q): HA 4.015 4.015 3.921 0.094 RESID 141 (Q): CA 58.371 58.371 58.276 0.095 RESID 141 (Q): CB 27.347 27.347 27.868 -0.521 RESID 142 (N): N 119.936 119.936 118.325 1.611 RESID 142 (N): HA 4.515 4.515 4.627 -0.112 RESID 142 (N): CA 55.799 55.799 56.358 -0.559 RESID 142 (N): CB 37.630 37.630 38.428 -0.798 RESID 143 (V): N 123.195 123.195 118.476 4.719 RESID 143 (V): HA 2.716 2.716 3.366 -0.650 RESID 143 (V): CA 66.497 66.497 65.511 0.986 RESID 143 (V): CB 30.989 30.989 30.628 0.361 RESID 144 (K): N 120.348 120.348 120.280 0.068 RESID 144 (K): HA 3.881 3.881 3.982 -0.101 RESID 144 (K): CA 60.123 60.123 60.058 0.065 RESID 144 (K): CB 31.882 31.882 32.195 -0.313 RESID 145 (E): N 119.220 119.220 118.870 0.350 RESID 145 (E): HA 4.183 4.183 4.120 0.063 RESID 145 (E): CA 59.178 59.178 59.137 0.041 RESID 145 (E): CB 29.071 29.071 29.526 -0.455 RESID 146 (E): N 121.420 121.420 120.681 0.739 RESID 146 (E): HA 4.277 4.277 4.092 0.185 RESID 146 (E): CA 59.118 59.118 59.517 -0.399 RESID 146 (E): CB 28.342 28.342 29.591 -1.249 RESID 147 (N): N 119.197 119.197 116.718 2.479 RESID 147 (N): HA 4.568 4.568 4.625 -0.057 RESID 147 (N): CA 54.151 54.151 55.674 -1.523 RESID 147 (N): CB 37.373 37.373 38.146 -0.773 RESID 148 (A): N 123.672 123.672 121.720 1.952 RESID 148 (A): HA 4.123 4.123 4.399 -0.276 RESID 148 (A): CA 55.133 55.133 54.309 0.824 RESID 148 (A): CB 17.607 17.607 18.455 -0.848 RESID 149 (A): N 119.979 119.979 122.357 -2.378 RESID 149 (A): HA 4.261 4.261 4.086 0.175 RESID 149 (A): CA 54.645 54.645 54.653 -0.008 RESID 149 (A): CB 17.738 17.738 18.789 -1.051 RESID 150 (F): N 119.592 119.592 120.257 -0.665 RESID 150 (F): HA 4.224 4.224 4.131 0.093 RESID 150 (F): CA 61.008 61.008 61.728 -0.720 RESID 150 (F): CB 39.062 39.062 39.321 -0.259 RESID 151 (K): N 116.869 116.869 118.379 -1.510 RESID 151 (K): HA 3.906 3.906 4.255 -0.349 RESID 151 (K): CA 58.770 58.770 58.449 0.321 RESID 151 (K): CB 32.741 32.741 31.982 0.759 RESID 152 (E): N 115.868 115.868 119.086 -3.218 RESID 152 (E): HA 4.053 4.053 4.112 -0.059 RESID 152 (E): CA 58.656 58.656 58.675 -0.019 RESID 152 (E): CB 29.753 29.753 30.064 -0.311 RESID 153 (I): N 110.437 110.437 117.445 -7.008 RESID 153 (I): HA 4.176 4.176 3.792 0.384 RESID 153 (I): CA 61.034 61.034 62.326 -1.292 RESID 153 (I): CB 39.272 39.272 39.317 -0.045 RESID 154 (H): N 117.779 117.779 116.205 1.574 RESID 154 (H): HA 5.174 5.174 5.013 0.161 RESID 154 (H): CA 51.616 51.616 52.548 -0.932 RESID 154 (H): CB 28.547 28.547 29.518 -0.971 N HA C CA CB H RESID 4 (E): -0.151 -0.455 ----- 0.208 -1.401 ----- RESID 5 (L): -0.297 -0.038 ----- 0.046 -1.270 ----- RESID 6 (T): -0.991 0.330 ----- -1.823 0.268 ----- RESID 7 (T): 2.072 -0.191 ----- -0.520 -0.828 ----- RESID 8 (Q): -2.947 ----- ----- -2.288 ----- ----- RESID 9 (D): 3.836 -0.077 ----- 0.502 -0.577 ----- RESID 10 (G): 0.262 ----- ----- -0.612 ----- ----- RESID 11 (E): 0.393 -0.088 ----- -0.113 1.627 ----- RESID 12 (D): 3.595 -0.037 ----- -0.071 0.273 ----- RESID 13 (F): 8.489 -0.054 ----- 3.251 0.528 ----- RESID 14 (K): -1.966 -0.220 ----- 0.987 -0.075 ----- RESID 15 (S): 2.344 -0.201 ----- 1.111 -0.262 ----- RESID 16 (F): 7.641 -0.440 ----- 2.545 -2.392 ----- RESID 17 (L): -1.387 -0.779 ----- -1.490 -0.439 ----- RESID 18 (D): -0.810 -0.066 ----- -0.433 -0.256 ----- RESID 19 (K): 0.070 -0.176 ----- -0.592 -0.455 ----- RESID 20 (F): 2.051 -0.455 ----- 2.078 1.745 ----- RESID 21 (T): -9.193 0.703 ----- -1.763 ----- ----- RESID 22 (S): -4.561 -0.116 ----- 0.902 0.321 ----- RESID 23 (S): -1.954 -0.463 ----- -1.857 -0.083 ----- RESID 24 (A): 3.996 -0.378 ----- -0.931 0.653 ----- RESID 25 (A): -2.397 -0.110 ----- 0.900 -0.005 ----- RESID 26 (F): -1.441 -0.499 ----- 1.119 -1.012 ----- RESID 27 (Q): 1.167 -0.751 ----- 0.410 -1.234 ----- RESID 28 (Y): -4.147 0.207 ----- 3.238 0.773 ----- RESID 29 (T): -3.912 0.044 ----- 1.060 0.223 ----- RESID 30 (R): -3.644 -0.245 ----- -2.949 2.860 ----- RESID 31 (V): 0.675 -0.394 ----- 1.277 -1.985 ----- RESID 32 (K): 2.808 -0.260 ----- -0.168 -4.657 ----- RESID 33 (F): -0.850 -0.222 ----- 1.313 0.102 ----- RESID 34 (P): ----- 0.266 ----- -0.922 0.709 ----- RESID 35 (L): 1.791 -0.103 ----- 1.066 -1.600 ----- RESID 36 (K): -1.609 -0.395 ----- 2.410 -0.415 ----- RESID 37 (T): -1.276 -0.064 ----- 0.456 ----- ----- RESID 38 (P): ----- 0.157 ----- -0.421 -0.206 ----- RESID 39 (I): 0.487 -0.236 ----- 1.280 ----- ----- RESID 40 (T): -1.343 -0.030 ----- 0.107 -0.115 ----- RESID 41 (L): -1.362 0.316 ----- -0.717 0.273 ----- RESID 42 (L): -2.167 0.008 ----- -0.572 1.027 ----- RESID 43 (A): -6.354 0.192 ----- -1.432 0.757 ----- RESID 44 (D): 0.610 0.050 ----- -0.961 -0.682 ----- RESID 45 (D): -1.552 -0.027 ----- -0.822 -0.699 ----- RESID 46 (G): 0.490 ----- ----- 0.377 ----- ----- RESID 47 (E): -1.257 -0.071 ----- 0.870 2.520 ----- RESID 48 (T): 2.277 -0.198 ----- 0.669 -1.673 ----- RESID 49 (E): -3.770 0.508 ----- -1.587 1.541 ----- RESID 50 (K): -4.879 0.183 ----- -1.090 1.916 ----- RESID 51 (T): -6.231 0.542 ----- -2.355 2.262 ----- RESID 52 (F): -5.835 0.183 ----- -1.409 1.226 ----- RESID 53 (P): ----- 0.143 ----- 0.214 0.243 ----- RESID 54 (F): 8.620 0.155 ----- 0.892 0.433 ----- RESID 55 (T): -1.399 0.166 ----- -0.150 -1.058 ----- RESID 56 (K): -0.597 -1.651 ----- 0.329 1.393 ----- RESID 57 (E): 0.193 0.097 ----- -1.767 -2.961 ----- RESID 58 (K): -4.223 0.038 ----- 0.431 1.651 ----- RESID 59 (W): -7.308 -0.003 ----- 0.221 1.715 ----- RESID 60 (P): ----- -0.164 ----- -2.853 -2.494 ----- RESID 61 (L): -0.955 -0.689 ----- 0.521 -0.578 ----- RESID 62 (L): -1.299 0.112 ----- -0.534 1.643 ----- RESID 63 (D): 0.854 0.301 ----- -1.719 0.260 ----- RESID 64 (S): -0.662 -0.513 ----- -0.993 -1.167 ----- RESID 65 (E): -0.915 -0.270 ----- 0.304 -0.827 ----- RESID 66 (T): 1.947 -0.256 ----- 0.830 -0.721 ----- RESID 67 (M): -7.643 -0.422 ----- -1.347 -1.179 ----- RESID 68 (K): -3.070 -0.229 ----- 0.183 -0.892 ----- RESID 69 (E): -2.497 -0.284 ----- -0.347 -0.373 ----- RESID 70 (E): -2.207 0.088 ----- 0.006 0.199 ----- RESID 71 (R): -1.492 0.378 ----- 0.223 1.325 ----- RESID 72 (I): -0.075 0.576 ----- -1.920 3.785 ----- RESID 73 (T): -1.827 0.307 ----- -0.559 -0.285 ----- RESID 74 (Q): -2.173 -0.030 ----- 0.580 -1.957 ----- RESID 75 (E): 3.706 -0.374 ----- 2.192 -0.634 ----- RESID 76 (E): -3.882 -0.218 ----- 0.917 -0.719 ----- RESID 77 (G): -0.583 ----- ----- -0.214 ----- ----- RESID 78 (G): 0.629 ----- ----- -0.117 ----- ----- RESID 79 (I): -0.731 0.323 ----- -1.291 1.450 ----- RESID 80 (Y): 0.125 -0.245 ----- -0.626 1.947 ----- RESID 81 (V): 0.878 -0.160 ----- 1.253 -1.115 ----- RESID 82 (S): -2.233 0.111 ----- -2.071 1.210 ----- RESID 83 (K): -3.780 -0.119 ----- 0.030 -0.252 ----- RESID 84 (F): 0.013 0.111 ----- 0.568 -2.721 ----- RESID 85 (T): 3.072 -0.122 ----- -1.376 -1.939 ----- RESID 86 (L): -0.191 -0.051 ----- 0.022 -0.514 ----- RESID 87 (N): 3.927 0.197 ----- -1.145 -0.247 ----- RESID 88 (E): -1.294 0.122 ----- 0.573 -1.320 ----- RESID 89 (P): ----- 0.100 ----- 0.595 0.284 ----- RESID 90 (K): -7.668 0.317 ----- -0.494 -0.143 ----- RESID 91 (H): 1.248 0.123 ----- -0.585 -0.693 ----- RESID 92 (K): -4.521 0.317 ----- -1.633 0.979 ----- RESID 93 (I): -5.257 0.998 ----- 0.320 0.968 ----- RESID 94 (F): -1.176 0.197 ----- 1.407 ----- ----- RESID 95 (E): -0.886 0.325 ----- 1.260 2.062 ----- RESID 96 (A): 2.771 0.252 ----- -0.874 1.728 ----- RESID 97 (G): -1.009 ----- ----- 0.099 ----- ----- RESID 98 (Y): -0.416 0.146 ----- 1.432 -0.250 ----- RESID 99 (E): -2.160 -0.018 ----- -0.529 0.401 ----- RESID 100 (E): -0.748 -0.514 ----- 1.292 -2.363 ----- RESID 101 (S): -2.075 0.199 ----- -1.095 -0.006 ----- RESID 102 (E): -0.833 -0.042 ----- -0.417 -0.074 ----- RESID 103 (V): 3.618 0.105 ----- 0.743 -0.096 ----- RESID 104 (D): 1.820 0.048 ----- 1.064 -1.241 ----- RESID 105 (L): 0.708 0.351 ----- -0.221 0.721 ----- RESID 106 (R): -0.302 0.886 ----- 0.373 0.940 ----- RESID 107 (V): 1.889 0.176 ----- 1.065 2.183 ----- RESID 108 (E): 1.339 0.615 ----- 0.589 -1.484 ----- RESID 109 (F): 4.158 0.818 ----- -0.476 0.996 ----- RESID 110 (E): -0.454 -0.080 ----- 0.881 1.745 ----- RESID 111 (L): 2.692 0.033 ----- -1.716 -1.428 ----- RESID 112 (Q): -1.217 0.038 ----- 2.143 -1.008 ----- RESID 113 (A): -2.222 0.012 ----- 0.481 -0.275 ----- RESID 114 (D): -3.350 -0.079 ----- -1.552 -2.160 ----- RESID 115 (G): 0.321 ----- ----- 0.144 ----- ----- RESID 116 (K): 0.315 0.122 ----- -0.264 1.928 ----- RESID 117 (W): -2.887 ----- ----- -0.850 ----- ----- RESID 118 (Y): -9.994 0.271 ----- 0.850 1.923 ----- RESID 119 (V): -2.949 0.056 ----- -1.958 ----- ----- RESID 120 (V): -1.028 0.190 ----- -0.954 -0.402 ----- RESID 121 (D): -1.158 0.412 ----- -0.114 -0.794 ----- RESID 122 (C): -3.280 0.889 ----- -1.468 3.147 ----- RESID 123 (Y): 2.325 0.176 ----- -1.302 -1.210 ----- RESID 124 (T): -1.875 0.427 ----- -4.126 -0.639 ----- RESID 125 (G): 4.220 ----- ----- 0.269 ----- ----- RESID 126 (W): -2.978 0.045 ----- 1.105 0.193 ----- RESID 127 (Y): 1.939 0.304 ----- -4.392 0.189 ----- RESID 128 (G): -1.387 ----- ----- 0.442 ----- ----- RESID 129 (Y): -5.677 0.524 ----- -0.385 1.992 ----- RESID 130 (D): -4.336 -0.120 ----- -2.762 -3.008 ----- RESID 131 (L): 7.215 -0.453 ----- 1.844 -0.250 ----- RESID 132 (P): ----- -0.052 ----- 65.677 -1.475 ----- RESID 133 (I): 3.534 0.039 ----- 0.824 -0.268 ----- RESID 134 (G): 0.515 ----- ----- -0.472 ----- ----- RESID 135 (E): -4.662 0.398 ----- -1.583 1.490 ----- RESID 136 (L): 1.500 0.127 ----- 0.524 -0.313 ----- RESID 137 (K): 0.122 0.082 ----- 1.175 -0.066 ----- RESID 138 (Q): -0.556 -0.120 ----- -0.331 0.225 ----- RESID 139 (T): -0.097 0.581 ----- 1.107 -0.439 ----- RESID 140 (I): -0.818 -0.227 ----- 0.527 0.193 ----- RESID 141 (Q): 0.562 0.094 ----- 0.095 -0.521 ----- RESID 142 (N): 1.611 -0.112 ----- -0.559 -0.798 ----- RESID 143 (V): 4.719 -0.650 ----- 0.986 0.361 ----- RESID 144 (K): 0.068 -0.101 ----- 0.065 -0.313 ----- RESID 145 (E): 0.350 0.063 ----- 0.041 -0.455 ----- RESID 146 (E): 0.739 0.185 ----- -0.399 -1.249 ----- RESID 147 (N): 2.479 -0.057 ----- -1.523 -0.773 ----- RESID 148 (A): 1.952 -0.276 ----- 0.824 -0.848 ----- RESID 149 (A): -2.378 0.175 ----- -0.008 -1.051 ----- RESID 150 (F): -0.665 0.093 ----- -0.720 -0.259 ----- RESID 151 (K): -1.510 -0.349 ----- 0.321 0.759 ----- RESID 152 (E): -3.218 -0.059 ----- -0.019 -0.311 ----- RESID 153 (I): -7.008 0.384 ----- -1.292 -0.045 ----- RESID 154 (H): 1.574 0.161 ----- -0.932 -0.971 ----- DATA CS_STAT_INFO N RMS: 3.194 ppm Count: 146 Average Difference: 0.663 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 150 Average Difference: -0.026 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.473 ppm Count: 152 Average Difference: -0.303 +/- 5.483 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 136 Average Difference: 0.078 +/- 1.332 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 3 (S): N 114.847 114.847 116.354 -1.507 RESID 3 (S): HA 4.463 4.463 4.377 0.086 RESID 3 (S): CA 58.340 58.340 59.139 -0.799 RESID 3 (S): CB 63.457 63.457 63.913 -0.456 RESID 4 (E): N 121.498 121.498 117.932 3.566 RESID 4 (E): HA 4.332 4.332 4.108 0.224 RESID 4 (E): CA 56.443 56.443 57.072 -0.629 RESID 4 (E): CB 29.966 29.966 29.690 0.276 RESID 5 (L): N 121.589 121.589 120.018 1.571 RESID 5 (L): HA 4.437 4.437 4.862 -0.425 RESID 5 (L): CA 55.019 55.019 53.921 1.098 RESID 5 (L): CB 42.243 42.243 40.470 1.773 RESID 6 (T): N 113.708 113.708 113.498 0.210 RESID 6 (T): HA 4.470 4.470 4.121 0.349 RESID 6 (T): CA 61.409 61.409 63.173 -1.764 RESID 6 (T): CB 69.544 69.544 68.596 0.948 RESID 7 (T): N 114.945 114.945 110.531 4.414 RESID 7 (T): HA 4.415 4.415 4.508 -0.093 RESID 7 (T): CA 61.435 61.435 61.789 -0.354 RESID 7 (T): CB 69.506 69.506 69.533 -0.027 RESID 8 (Q): N 121.368 121.368 121.619 -0.251 RESID 8 (Q): CA 55.684 55.684 56.069 -0.385 RESID 9 (D): N 120.595 120.595 120.755 -0.160 RESID 9 (D): HA 4.647 4.647 4.574 0.073 RESID 9 (D): CA 54.115 54.115 53.902 0.213 RESID 9 (D): CB 41.328 41.328 40.960 0.368 RESID 10 (G): N 106.984 106.984 106.707 0.277 RESID 10 (G): CA 44.495 44.495 44.359 0.135 RESID 11 (E): N 120.879 120.879 120.530 0.349 RESID 11 (E): HA 4.189 4.189 4.183 0.006 RESID 11 (E): CA 56.510 56.510 56.791 -0.281 RESID 11 (E): CB 33.069 33.069 31.154 1.915 RESID 12 (D): N 126.686 126.686 124.372 2.314 RESID 12 (D): HA 4.750 4.750 4.569 0.181 RESID 12 (D): CA 54.347 54.347 55.261 -0.914 RESID 12 (D): CB 42.771 42.771 41.762 1.009 RESID 13 (F): N 128.055 128.055 121.490 6.565 RESID 13 (F): HA 3.412 3.412 4.236 -0.824 RESID 13 (F): CA 62.551 62.551 60.066 2.485 RESID 13 (F): CB 38.833 38.833 38.467 0.366 RESID 14 (K): N 117.498 117.498 119.068 -1.570 RESID 14 (K): HA 3.581 3.581 3.820 -0.239 RESID 14 (K): CA 59.461 59.461 57.993 1.468 RESID 14 (K): CB 31.344 31.344 31.502 -0.158 RESID 15 (S): N 113.775 113.775 115.520 -1.745 RESID 15 (S): HA 4.167 4.167 4.025 0.142 RESID 15 (S): CA 61.099 61.099 61.570 -0.471 RESID 15 (S): CB 62.428 62.428 62.857 -0.429 RESID 16 (F): N 122.292 122.292 120.164 2.128 RESID 16 (F): HA 4.290 4.290 4.600 -0.310 RESID 16 (F): CA 59.773 59.773 60.100 -0.327 RESID 16 (F): CB 37.175 37.175 38.452 -1.277 RESID 17 (L): N 122.472 122.472 121.608 0.864 RESID 17 (L): HA 2.850 2.850 3.510 -0.660 RESID 17 (L): CA 56.619 56.619 56.884 -0.265 RESID 17 (L): CB 40.462 40.462 40.283 0.179 RESID 18 (D): N 117.331 117.331 121.092 -3.761 RESID 18 (D): HA 4.115 4.115 4.181 -0.066 RESID 18 (D): CA 56.395 56.395 57.204 -0.809 RESID 18 (D): CB 40.353 40.353 40.693 -0.340 RESID 19 (K): N 120.032 120.032 119.350 0.682 RESID 19 (K): HA 3.677 3.677 3.997 -0.320 RESID 19 (K): CA 59.067 59.067 59.047 0.020 RESID 19 (K): CB 31.936 31.936 32.498 -0.562 RESID 20 (F): N 119.607 119.607 121.515 -1.908 RESID 20 (F): HA 4.109 4.109 4.192 -0.083 RESID 20 (F): CA 62.090 62.090 60.905 1.185 RESID 20 (F): CB 40.469 40.469 38.727 1.742 RESID 21 (T): N 101.473 101.473 107.985 -6.512 RESID 21 (T): HA 4.259 4.259 3.618 0.641 RESID 21 (T): CA 61.774 61.774 63.311 -1.537 RESID 22 (S): N 111.453 111.453 114.733 -3.280 RESID 22 (S): HA 4.165 4.165 4.650 -0.485 RESID 22 (S): CA 58.215 58.215 57.632 0.583 RESID 22 (S): CB 64.570 64.570 64.264 0.306 RESID 23 (S): N 114.184 114.184 115.064 -0.880 RESID 23 (S): HA 4.764 4.764 5.082 -0.318 RESID 23 (S): CA 55.669 55.669 57.118 -1.449 RESID 23 (S): CB 64.011 64.011 64.872 -0.861 RESID 24 (A): N 133.370 133.370 126.275 7.095 RESID 24 (A): HA 3.956 3.956 4.457 -0.501 RESID 24 (A): CA 55.106 55.106 54.099 1.007 RESID 24 (A): CB 19.835 19.835 19.712 0.123 RESID 25 (A): N 117.430 117.430 121.961 -4.531 RESID 25 (A): HA 4.317 4.317 4.311 0.006 RESID 25 (A): CA 55.201 55.201 54.758 0.443 RESID 25 (A): CB 18.349 18.349 18.352 -0.003 RESID 26 (F): N 116.042 116.042 117.369 -1.327 RESID 26 (F): HA 4.310 4.310 4.392 -0.082 RESID 26 (F): CA 60.759 60.759 60.455 0.304 RESID 26 (F): CB 39.310 39.310 39.160 0.150 RESID 27 (Q): N 121.820 121.820 119.159 2.661 RESID 27 (Q): HA 3.391 3.391 4.019 -0.628 RESID 27 (Q): CA 60.094 60.094 58.492 1.602 RESID 27 (Q): CB 27.457 27.457 28.644 -1.187 RESID 28 (Y): N 111.517 111.517 117.342 -5.825 RESID 28 (Y): HA 4.130 4.130 4.013 0.117 RESID 28 (Y): CA 62.357 62.357 59.910 2.447 RESID 28 (Y): CB 38.568 38.568 38.590 -0.022 RESID 29 (T): N 106.324 106.324 114.835 -8.511 RESID 29 (T): HA 4.489 4.489 4.343 0.146 RESID 29 (T): CA 63.765 63.765 62.180 1.585 RESID 29 (T): CB 69.568 69.568 67.087 2.482 RESID 30 (R): N 117.696 117.696 119.112 -1.416 RESID 30 (R): HA 4.701 4.701 3.553 1.148 RESID 30 (R): CA 52.760 52.760 54.880 -2.120 RESID 30 (R): CB 35.047 35.047 30.885 4.162 RESID 31 (V): N 119.395 119.395 119.724 -0.329 RESID 31 (V): HA 4.230 4.230 4.792 -0.562 RESID 31 (V): CA 61.191 61.191 60.520 0.671 RESID 31 (V): CB 32.173 32.173 34.770 -2.597 RESID 32 (K): N 126.124 126.124 127.369 -1.245 RESID 32 (K): HA 4.184 4.184 4.521 -0.337 RESID 32 (K): CA 53.958 53.958 55.129 -1.171 RESID 32 (K): CB 31.112 31.112 33.600 -2.488 RESID 33 (F): N 119.303 119.303 118.721 0.582 RESID 33 (F): HA 4.514 4.514 4.858 -0.344 RESID 33 (F): CA 56.272 56.272 55.452 0.820 RESID 33 (F): CB 40.378 40.378 40.468 -0.090 RESID 34 (P): HA 4.968 4.968 4.925 0.043 RESID 34 (P): CA 61.633 61.633 62.742 -1.109 RESID 34 (P): CB 33.732 33.732 32.799 0.933 RESID 35 (L): N 120.016 120.016 117.038 2.978 RESID 35 (L): HA 4.222 4.222 4.347 -0.125 RESID 35 (L): CA 54.840 54.840 53.242 1.598 RESID 35 (L): CB 41.244 41.244 43.755 -2.511 RESID 36 (K): N 117.066 117.066 119.314 -2.248 RESID 36 (K): HA 3.975 3.975 4.267 -0.292 RESID 36 (K): CA 60.247 60.247 57.883 2.364 RESID 36 (K): CB 32.832 32.832 32.932 -0.100 RESID 37 (T): N 117.574 117.574 117.963 -0.389 RESID 37 (T): HA 4.797 4.797 4.795 0.002 RESID 37 (T): CA 60.396 60.396 59.673 0.723 RESID 38 (P): HA 5.019 5.019 4.797 0.222 RESID 38 (P): CA 61.923 61.923 62.640 -0.717 RESID 38 (P): CB 32.631 32.631 32.854 -0.223 RESID 39 (I): N 119.949 119.949 118.339 1.610 RESID 39 (I): HA 4.239 4.239 4.174 0.065 RESID 39 (I): CA 62.133 62.133 61.514 0.619 RESID 40 (T): N 123.962 123.962 121.709 2.253 RESID 40 (T): HA 5.057 5.057 5.264 -0.207 RESID 40 (T): CA 62.262 62.262 61.752 0.510 RESID 40 (T): CB 69.891 69.891 70.900 -1.010 RESID 41 (L): N 125.633 125.633 123.329 2.304 RESID 41 (L): HA 5.102 5.102 4.875 0.227 RESID 41 (L): CA 52.638 52.638 53.278 -0.640 RESID 41 (L): CB 45.180 45.180 44.581 0.599 RESID 42 (L): N 120.788 120.788 121.988 -1.200 RESID 42 (L): HA 4.748 4.748 4.661 0.087 RESID 42 (L): CA 53.724 53.724 53.944 -0.220 RESID 42 (L): CB 44.384 44.384 41.437 2.947 RESID 43 (A): N 123.073 123.073 129.278 -6.205 RESID 43 (A): HA 4.430 4.430 4.228 0.202 RESID 43 (A): CA 51.288 51.288 52.512 -1.224 RESID 43 (A): CB 20.014 20.014 19.473 0.541 RESID 44 (D): N 118.196 118.196 118.646 -0.450 RESID 44 (D): HA 4.426 4.426 4.382 0.044 RESID 44 (D): CA 56.028 56.028 56.765 -0.737 RESID 44 (D): CB 40.210 40.210 40.490 -0.280 RESID 45 (D): N 115.018 115.018 117.181 -2.163 RESID 45 (D): HA 4.469 4.469 4.559 -0.090 RESID 45 (D): CA 53.794 53.794 54.270 -0.476 RESID 45 (D): CB 39.864 39.864 40.668 -0.804 RESID 46 (G): N 107.499 107.499 108.492 -0.993 RESID 46 (G): CA 45.914 45.914 45.762 0.152 RESID 47 (E): N 117.331 117.331 116.607 0.724 RESID 47 (E): HA 4.531 4.531 4.497 0.034 RESID 47 (E): CA 56.938 56.938 55.645 1.293 RESID 47 (E): CB 33.133 33.133 30.628 2.505 RESID 48 (T): N 118.462 118.462 118.394 0.068 RESID 48 (T): HA 4.243 4.243 4.542 -0.299 RESID 48 (T): CA 62.834 62.834 61.827 1.007 RESID 48 (T): CB 68.649 68.649 70.239 -1.590 RESID 49 (E): N 123.834 123.834 128.433 -4.599 RESID 49 (E): HA 4.945 4.945 4.447 0.498 RESID 49 (E): CA 55.358 55.358 57.364 -2.006 RESID 49 (E): CB 31.395 31.395 29.098 2.297 RESID 50 (K): N 122.868 122.868 127.687 -4.819 RESID 50 (K): HA 4.641 4.641 4.639 0.002 RESID 50 (K): CA 54.111 54.111 55.664 -1.553 RESID 50 (K): CB 35.312 35.312 34.419 0.893 RESID 51 (T): N 111.386 111.386 113.221 -1.835 RESID 51 (T): HA 5.619 5.619 5.444 0.175 RESID 51 (T): CA 58.980 58.980 60.625 -1.645 RESID 51 (T): CB 71.277 71.277 70.316 0.961 RESID 52 (F): N 120.631 120.631 118.924 1.707 RESID 52 (F): HA 4.963 4.963 4.860 0.103 RESID 52 (F): CA 54.129 54.129 55.570 -1.441 RESID 52 (F): CB 41.049 41.049 42.248 -1.199 RESID 53 (P): HA 4.448 4.448 4.265 0.183 RESID 53 (P): CA 62.489 62.489 62.531 -0.042 RESID 53 (P): CB 32.240 32.240 31.791 0.449 RESID 54 (F): N 128.034 128.034 119.321 8.713 RESID 54 (F): HA 4.828 4.828 4.746 0.082 RESID 54 (F): CA 55.509 55.509 54.670 0.839 RESID 54 (F): CB 37.028 37.028 36.846 0.182 RESID 55 (T): N 111.757 111.757 114.444 -2.687 RESID 55 (T): HA 4.413 4.413 4.091 0.322 RESID 55 (T): CA 60.578 60.578 61.354 -0.776 RESID 55 (T): CB 69.447 69.447 69.778 -0.331 RESID 56 (K): N 118.734 118.734 121.375 -2.641 RESID 56 (K): HA 2.482 2.482 4.048 -1.566 RESID 56 (K): CA 59.381 59.381 59.318 0.063 RESID 56 (K): CB 33.250 33.250 31.800 1.450 RESID 57 (E): N 119.675 119.675 117.660 2.015 RESID 57 (E): HA 4.269 4.269 4.007 0.262 RESID 57 (E): CA 57.152 57.152 59.188 -2.036 RESID 57 (E): CB 26.950 26.950 29.321 -2.371 RESID 58 (K): N 114.700 114.700 117.827 -3.127 RESID 58 (K): HA 4.312 4.312 4.230 0.082 RESID 58 (K): CA 55.595 55.595 55.157 0.438 RESID 58 (K): CB 32.011 32.011 30.390 1.621 RESID 59 (W): N 118.204 118.204 125.003 -6.799 RESID 59 (W): HA 5.099 5.099 5.024 0.075 RESID 59 (W): CA 55.577 55.577 55.275 0.302 RESID 59 (W): CB 32.037 32.037 29.926 2.111 RESID 60 (P): HA 4.263 4.263 4.535 -0.272 RESID 60 (P): CA 59.721 59.721 62.280 -2.559 RESID 60 (P): CB 29.849 29.849 32.779 -2.930 RESID 61 (L): N 123.758 123.758 122.333 1.425 RESID 61 (L): HA 3.639 3.639 4.322 -0.683 RESID 61 (L): CA 54.875 54.875 54.548 0.327 RESID 61 (L): CB 40.815 40.815 41.547 -0.732 RESID 62 (L): N 124.052 124.052 128.046 -3.994 RESID 62 (L): HA 4.355 4.355 4.267 0.088 RESID 62 (L): CA 53.992 53.992 55.841 -1.849 RESID 62 (L): CB 44.686 44.686 43.205 1.481 RESID 63 (D): N 117.271 117.271 117.589 -0.318 RESID 63 (D): HA 5.033 5.033 4.833 0.200 RESID 63 (D): CA 51.101 51.101 53.245 -2.144 RESID 63 (D): CB 43.345 43.345 43.127 0.218 RESID 64 (S): N 112.856 112.856 115.931 -3.075 RESID 64 (S): HA 3.865 3.865 4.062 -0.197 RESID 64 (S): CA 60.910 60.910 61.473 -0.563 RESID 64 (S): CB 62.378 62.378 63.026 -0.648 RESID 65 (E): N 120.070 120.070 118.940 1.130 RESID 65 (E): HA 4.018 4.018 4.263 -0.245 RESID 65 (E): CA 58.343 58.343 58.559 -0.216 RESID 65 (E): CB 28.887 28.887 29.247 -0.360 RESID 66 (T): N 115.852 115.852 113.224 2.628 RESID 66 (T): HA 3.991 3.991 4.389 -0.398 RESID 66 (T): CA 65.804 65.804 62.751 3.053 RESID 66 (T): CB 68.451 68.451 69.082 -0.631 RESID 67 (M): N 113.585 113.585 119.287 -5.702 RESID 67 (M): HA 4.267 4.267 4.108 0.159 RESID 67 (M): CA 52.135 52.135 54.844 -2.709 RESID 67 (M): CB 28.963 28.963 32.976 -4.013 RESID 68 (K): N 118.462 118.462 119.494 -1.032 RESID 68 (K): HA 4.370 4.370 4.537 -0.167 RESID 68 (K): CA 55.482 55.482 55.589 -0.107 RESID 68 (K): CB 34.179 34.179 32.971 1.208 RESID 69 (E): N 121.700 121.700 117.418 4.282 RESID 69 (E): HA 4.524 4.524 4.209 0.315 RESID 69 (E): CA 55.942 55.942 57.773 -1.831 RESID 69 (E): CB 30.424 30.424 29.825 0.599 RESID 70 (E): N 123.445 123.445 120.126 3.319 RESID 70 (E): HA 4.697 4.697 4.692 0.005 RESID 70 (E): CA 55.473 55.473 55.169 0.304 RESID 70 (E): CB 33.162 33.162 33.599 -0.437 RESID 71 (R): N 122.150 122.150 122.607 -0.457 RESID 71 (R): HA 5.151 5.151 4.911 0.240 RESID 71 (R): CA 55.448 55.448 55.514 -0.066 RESID 71 (R): CB 31.703 31.703 31.530 0.173 RESID 72 (I): N 125.686 125.686 127.389 -1.703 RESID 72 (I): HA 4.596 4.596 4.214 0.382 RESID 72 (I): CA 59.512 59.512 61.403 -1.891 RESID 72 (I): CB 41.095 41.095 39.295 1.800 RESID 73 (T): N 121.600 121.600 122.171 -0.571 RESID 73 (T): HA 4.603 4.603 4.591 0.012 RESID 73 (T): CA 61.937 61.937 61.010 0.927 RESID 73 (T): CB 68.669 68.669 69.061 -0.392 RESID 74 (Q): N 124.607 124.607 127.392 -2.785 RESID 74 (Q): HA 4.581 4.581 4.782 -0.201 RESID 74 (Q): CA 54.689 54.689 54.518 0.171 RESID 74 (Q): CB 29.490 29.490 32.181 -2.691 RESID 75 (E): N 122.962 122.962 119.637 3.325 RESID 75 (E): HA 4.059 4.059 4.359 -0.300 RESID 75 (E): CA 58.845 58.845 56.957 1.888 RESID 75 (E): CB 29.573 29.573 30.291 -0.718 RESID 76 (E): N 115.466 115.466 119.017 -3.551 RESID 76 (E): HA 4.308 4.308 4.455 -0.147 RESID 76 (E): CA 56.777 56.777 56.775 0.002 RESID 76 (E): CB 29.072 29.072 29.810 -0.738 RESID 77 (G): N 106.771 106.771 107.713 -0.942 RESID 77 (G): CA 45.014 45.014 45.551 -0.537 RESID 78 (G): N 108.535 108.535 107.720 0.815 RESID 78 (G): CA 44.707 44.707 44.821 -0.114 RESID 79 (I): N 121.066 121.066 121.150 -0.084 RESID 79 (I): HA 4.807 4.807 4.509 0.298 RESID 79 (I): CA 60.343 60.343 61.341 -0.998 RESID 79 (I): CB 39.220 39.220 38.190 1.030 RESID 80 (Y): N 130.709 130.709 130.298 0.411 RESID 80 (Y): HA 4.264 4.264 4.161 0.103 RESID 80 (Y): CA 58.161 58.161 57.469 0.691 RESID 80 (Y): CB 40.621 40.621 37.153 3.468 RESID 81 (V): N 126.965 126.965 127.741 -0.776 RESID 81 (V): HA 4.854 4.854 3.919 0.935 RESID 81 (V): CA 60.457 60.457 62.537 -2.080 RESID 81 (V): CB 35.004 35.004 33.168 1.836 RESID 82 (S): N 120.914 120.914 119.932 0.982 RESID 82 (S): HA 5.185 5.185 4.825 0.360 RESID 82 (S): CA 55.260 55.260 57.497 -2.237 RESID 82 (S): CB 64.785 64.785 63.120 1.665 RESID 83 (K): N 119.415 119.415 124.753 -5.338 RESID 83 (K): HA 4.778 4.778 4.975 -0.197 RESID 83 (K): CA 54.759 54.759 53.763 0.996 RESID 83 (K): CB 35.514 35.514 34.210 1.304 RESID 84 (F): N 119.220 119.220 118.122 1.098 RESID 84 (F): HA 5.441 5.441 4.682 0.759 RESID 84 (F): CA 58.414 58.414 57.649 0.765 RESID 84 (F): CB 37.523 37.523 39.197 -1.673 RESID 85 (T): N 119.257 119.257 116.243 3.014 RESID 85 (T): HA 4.057 4.057 4.298 -0.241 RESID 85 (T): CA 62.660 62.660 61.875 0.785 RESID 85 (T): CB 67.698 67.698 68.938 -1.240 RESID 86 (L): N 121.612 121.612 121.786 -0.174 RESID 86 (L): HA 4.598 4.598 4.850 -0.252 RESID 86 (L): CA 55.245 55.245 54.868 0.377 RESID 86 (L): CB 44.657 44.657 45.738 -1.081 RESID 87 (N): N 127.684 127.684 121.528 6.156 RESID 87 (N): HA 5.011 5.011 4.792 0.219 RESID 87 (N): CA 51.299 51.299 53.180 -1.881 RESID 87 (N): CB 38.595 38.595 39.581 -0.986 RESID 88 (E): N 120.509 120.509 124.643 -4.134 RESID 88 (E): HA 4.857 4.857 4.906 -0.049 RESID 88 (E): CA 54.382 54.382 53.125 1.257 RESID 88 (E): CB 29.808 29.808 31.588 -1.780 RESID 89 (P): HA 4.381 4.381 4.472 -0.091 RESID 89 (P): CA 65.898 65.898 65.026 0.872 RESID 89 (P): CB 32.351 32.351 32.143 0.208 RESID 90 (K): N 107.288 107.288 114.087 -6.799 RESID 90 (K): HA 4.684 4.684 4.608 0.076 RESID 90 (K): CA 54.979 54.979 55.602 -0.623 RESID 90 (K): CB 32.994 32.994 33.695 -0.701 RESID 91 (H): N 119.523 119.523 118.807 0.716 RESID 91 (H): HA 5.777 5.777 5.343 0.434 RESID 91 (H): CA 53.705 53.705 55.322 -1.617 RESID 91 (H): CB 32.194 32.194 32.648 -0.454 RESID 92 (K): N 122.527 122.527 128.459 -5.932 RESID 92 (K): HA 5.129 5.129 4.587 0.542 RESID 92 (K): CA 54.291 54.291 55.408 -1.117 RESID 92 (K): CB 37.479 37.479 35.757 1.722 RESID 93 (I): N 121.564 121.564 124.541 -2.977 RESID 93 (I): HA 5.310 5.310 4.200 1.110 RESID 93 (I): CA 61.137 61.137 58.886 2.251 RESID 93 (I): CB 41.088 41.088 39.238 1.850 RESID 94 (F): N 128.955 128.955 123.812 5.143 RESID 94 (F): HA 4.900 4.900 4.887 0.013 RESID 94 (F): CA 55.843 55.843 57.295 -1.452 RESID 95 (E): N 124.809 124.809 126.288 -1.479 RESID 95 (E): HA 5.418 5.418 5.365 0.053 RESID 95 (E): CA 54.481 54.481 53.553 0.928 RESID 95 (E): CB 35.160 35.160 33.492 1.667 RESID 96 (A): N 123.759 123.759 123.859 -0.100 RESID 96 (A): HA 5.379 5.379 4.990 0.389 RESID 96 (A): CA 49.541 49.541 50.567 -1.026 RESID 96 (A): CB 23.830 23.830 22.349 1.481 RESID 97 (G): N 106.592 106.592 107.768 -1.176 RESID 97 (G): CA 45.435 45.435 45.211 0.224 RESID 98 (Y): N 119.250 119.250 119.269 -0.019 RESID 98 (Y): HA 4.818 4.818 4.649 0.169 RESID 98 (Y): CA 59.387 59.387 58.861 0.526 RESID 98 (Y): CB 38.122 38.122 38.747 -0.625 RESID 99 (E): N 123.080 123.080 124.550 -1.470 RESID 99 (E): HA 4.009 4.009 4.059 -0.050 RESID 99 (E): CA 58.409 58.409 58.730 -0.321 RESID 99 (E): CB 30.254 30.254 29.867 0.387 RESID 100 (E): N 116.459 116.459 116.732 -0.273 RESID 100 (E): HA 4.036 4.036 4.549 -0.513 RESID 100 (E): CA 57.404 57.404 55.981 1.423 RESID 100 (E): CB 27.576 27.576 30.052 -2.476 RESID 101 (S): N 113.069 113.069 115.217 -2.148 RESID 101 (S): HA 4.839 4.839 4.649 0.190 RESID 101 (S): CA 56.024 56.024 57.359 -1.335 RESID 101 (S): CB 64.806 64.806 64.845 -0.039 RESID 102 (E): N 120.439 120.439 120.834 -0.395 RESID 102 (E): HA 4.389 4.389 4.521 -0.132 RESID 102 (E): CA 55.804 55.804 56.038 -0.233 RESID 102 (E): CB 29.985 29.985 29.893 0.092 RESID 103 (V): N 118.899 118.899 114.643 4.256 RESID 103 (V): HA 4.086 4.086 3.817 0.269 RESID 103 (V): CA 62.699 62.699 63.285 -0.586 RESID 103 (V): CB 32.261 32.261 32.134 0.127 RESID 104 (D): N 120.965 120.965 119.387 1.578 RESID 104 (D): HA 5.003 5.003 5.017 -0.014 RESID 104 (D): CA 54.914 54.914 54.168 0.746 RESID 104 (D): CB 42.791 42.791 44.299 -1.508 RESID 105 (L): N 120.365 120.365 119.536 0.829 RESID 105 (L): HA 5.295 5.295 4.990 0.305 RESID 105 (L): CA 54.431 54.431 55.441 -1.010 RESID 105 (L): CB 46.001 46.001 44.682 1.319 RESID 106 (R): N 126.289 126.289 125.890 0.399 RESID 106 (R): HA 5.825 5.825 5.381 0.444 RESID 106 (R): CA 54.672 54.672 54.917 -0.245 RESID 106 (R): CB 33.920 33.920 34.343 -0.423 RESID 107 (V): N 126.145 126.145 122.085 4.060 RESID 107 (V): HA 4.679 4.679 4.673 0.006 RESID 107 (V): CA 61.671 61.671 59.838 1.833 RESID 107 (V): CB 35.350 35.350 36.214 -0.864 RESID 108 (E): N 127.093 127.093 117.029 10.064 RESID 108 (E): HA 5.267 5.267 4.335 0.932 RESID 108 (E): CA 54.761 54.761 54.886 -0.125 RESID 108 (E): CB 32.567 32.567 33.344 -0.777 RESID 109 (F): N 124.592 124.592 117.109 7.483 RESID 109 (F): HA 6.028 6.028 5.694 0.334 RESID 109 (F): CA 55.945 55.945 56.328 -0.383 RESID 109 (F): CB 43.099 43.099 43.028 0.071 RESID 110 (E): N 122.143 122.143 120.237 1.906 RESID 110 (E): HA 5.193 5.193 5.628 -0.435 RESID 110 (E): CA 55.443 55.443 54.599 0.844 RESID 110 (E): CB 35.816 35.816 35.327 0.489 RESID 111 (L): N 129.616 129.616 122.860 6.756 RESID 111 (L): HA 3.808 3.808 4.256 -0.448 RESID 111 (L): CA 53.470 53.470 53.743 -0.273 RESID 111 (L): CB 40.400 40.400 43.195 -2.795 RESID 112 (Q): N 124.742 124.742 126.959 -2.217 RESID 112 (Q): HA 4.439 4.439 4.208 0.231 RESID 112 (Q): CA 55.802 55.802 54.670 1.132 RESID 112 (Q): CB 28.753 28.753 29.507 -0.754 RESID 113 (A): N 121.195 121.195 121.655 -0.460 RESID 113 (A): HA 4.048 4.048 4.292 -0.244 RESID 113 (A): CA 54.518 54.518 52.978 1.540 RESID 113 (A): CB 18.199 18.199 18.798 -0.599 RESID 114 (D): N 114.525 114.525 119.436 -4.911 RESID 114 (D): HA 4.399 4.399 4.460 -0.061 RESID 114 (D): CA 52.908 52.908 54.373 -1.465 RESID 114 (D): CB 39.058 39.058 40.776 -1.718 RESID 115 (G): N 107.526 107.526 108.042 -0.516 RESID 115 (G): CA 45.784 45.784 44.765 1.019 RESID 116 (K): N 118.818 118.818 118.331 0.487 RESID 116 (K): HA 4.450 4.450 4.782 -0.332 RESID 116 (K): CA 54.171 54.171 54.039 0.132 RESID 116 (K): CB 35.039 35.039 35.544 -0.505 RESID 117 (W): N 118.939 118.939 119.079 -0.140 RESID 117 (W): CA 56.956 56.956 56.939 0.017 RESID 118 (Y): N 112.644 112.644 120.557 -7.913 RESID 118 (Y): HA 5.277 5.277 4.911 0.366 RESID 118 (Y): CA 56.219 56.219 57.098 -0.879 RESID 118 (Y): CB 43.282 43.282 42.755 0.527 RESID 119 (V): N 119.842 119.842 120.887 -1.045 RESID 119 (V): HA 4.515 4.515 4.695 -0.180 RESID 119 (V): CA 62.442 62.442 63.319 -0.877 RESID 120 (V): N 114.552 114.552 114.176 0.376 RESID 120 (V): HA 4.738 4.738 4.427 0.311 RESID 120 (V): CA 59.595 59.595 60.544 -0.949 RESID 120 (V): CB 32.852 32.852 32.973 -0.121 RESID 121 (D): N 118.234 118.234 119.809 -1.575 RESID 121 (D): HA 5.263 5.263 4.837 0.426 RESID 121 (D): CA 53.663 53.663 53.958 -0.295 RESID 121 (D): CB 43.887 43.887 44.677 -0.790 RESID 122 (C): N 121.036 121.036 125.508 -4.472 RESID 122 (C): HA 5.571 5.571 4.746 0.825 RESID 122 (C): CA 57.052 57.052 58.409 -1.357 RESID 122 (C): CB 30.834 30.834 28.809 2.025 RESID 123 (Y): N 127.672 127.672 126.974 0.698 RESID 123 (Y): HA 5.010 5.010 4.915 0.095 RESID 123 (Y): CA 57.169 57.169 57.740 -0.571 RESID 123 (Y): CB 41.408 41.408 42.967 -1.559 RESID 124 (T): N 120.833 120.833 117.961 2.872 RESID 124 (T): HA 4.987 4.987 4.772 0.215 RESID 124 (T): CA 57.153 57.153 60.826 -3.673 RESID 124 (T): CB 68.607 68.607 71.010 -2.403 RESID 125 (G): N 114.347 114.347 112.348 1.999 RESID 125 (G): CA 46.328 46.328 46.649 -0.321 RESID 126 (W): N 119.918 119.918 121.015 -1.097 RESID 126 (W): HA 4.070 4.070 4.016 0.054 RESID 126 (W): CA 60.564 60.564 58.481 2.083 RESID 126 (W): CB 29.639 29.639 29.215 0.424 RESID 127 (Y): N 113.911 113.911 111.172 2.739 RESID 127 (Y): HA 4.994 4.994 4.739 0.255 RESID 127 (Y): CA 53.384 53.384 56.908 -3.524 RESID 127 (Y): CB 38.584 38.584 38.434 0.150 RESID 128 (G): N 105.181 105.181 106.158 -0.977 RESID 128 (G): CA 45.189 45.189 44.383 0.806 RESID 129 (Y): N 116.588 116.588 119.909 -3.321 RESID 129 (Y): HA 4.664 4.664 4.229 0.435 RESID 129 (Y): CA 59.565 59.565 59.594 -0.029 RESID 129 (Y): CB 38.853 38.853 36.195 2.658 RESID 130 (D): N 115.195 115.195 117.122 -1.927 RESID 130 (D): HA 4.385 4.385 4.658 -0.273 RESID 130 (D): CA 53.130 53.130 54.827 -1.697 RESID 130 (D): CB 38.685 38.685 42.267 -3.582 RESID 131 (L): N 124.887 124.887 122.657 2.230 RESID 131 (L): HA 4.481 4.481 4.928 -0.447 RESID 131 (L): CA 53.605 53.605 52.278 1.327 RESID 131 (L): CB 42.441 42.441 43.038 -0.597 RESID 132 (P): HA 4.683 4.683 4.868 -0.185 RESID 132 (P): CA 127.065 127.065 61.468 65.597 RESID 132 (P): CB 32.327 32.327 33.219 -0.893 RESID 133 (I): N 123.765 123.765 120.342 3.423 RESID 133 (I): HA 3.729 3.729 3.703 0.026 RESID 133 (I): CA 64.860 64.860 63.228 1.631 RESID 133 (I): CB 38.063 38.063 38.149 -0.086 RESID 134 (G): N 107.030 107.030 105.825 1.205 RESID 134 (G): CA 45.976 45.976 45.466 0.510 RESID 135 (E): N 116.566 116.566 120.241 -3.675 RESID 135 (E): HA 4.664 4.664 4.561 0.103 RESID 135 (E): CA 55.414 55.414 56.182 -0.768 RESID 135 (E): CB 30.195 30.195 30.296 -0.101 RESID 136 (L): N 124.239 124.239 122.990 1.249 RESID 136 (L): HA 4.044 4.044 3.860 0.184 RESID 136 (L): CA 59.116 59.116 59.224 -0.108 RESID 136 (L): CB 41.007 41.007 41.431 -0.424 RESID 137 (K): N 117.225 117.225 116.318 0.907 RESID 137 (K): HA 3.863 3.863 3.835 0.028 RESID 137 (K): CA 60.455 60.455 59.675 0.780 RESID 137 (K): CB 31.203 31.203 31.516 -0.313 RESID 138 (Q): N 118.718 118.718 118.601 0.117 RESID 138 (Q): HA 4.052 4.052 4.193 -0.141 RESID 138 (Q): CA 57.875 57.875 58.487 -0.612 RESID 138 (Q): CB 28.235 28.235 28.163 0.072 RESID 139 (T): N 117.970 117.970 117.309 0.661 RESID 139 (T): HA 4.532 4.532 3.994 0.538 RESID 139 (T): CA 68.145 68.145 66.703 1.442 RESID 139 (T): CB 68.103 68.103 68.522 -0.419 RESID 140 (I): N 120.391 120.391 122.133 -1.742 RESID 140 (I): HA 3.727 3.727 3.613 0.114 RESID 140 (I): CA 65.256 65.256 65.435 -0.179 RESID 140 (I): CB 38.113 38.113 37.416 0.697 RESID 141 (Q): N 118.917 118.917 118.282 0.635 RESID 141 (Q): HA 4.015 4.015 3.935 0.080 RESID 141 (Q): CA 58.371 58.371 59.058 -0.687 RESID 141 (Q): CB 27.347 27.347 28.212 -0.865 RESID 142 (N): N 119.936 119.936 118.566 1.370 RESID 142 (N): HA 4.515 4.515 4.632 -0.117 RESID 142 (N): CA 55.799 55.799 56.153 -0.354 RESID 142 (N): CB 37.630 37.630 38.712 -1.082 RESID 143 (V): N 123.195 123.195 119.211 3.984 RESID 143 (V): HA 2.716 2.716 3.478 -0.762 RESID 143 (V): CA 66.497 66.497 66.260 0.237 RESID 143 (V): CB 30.989 30.989 31.105 -0.116 RESID 144 (K): N 120.348 120.348 118.777 1.571 RESID 144 (K): HA 3.881 3.881 3.960 -0.079 RESID 144 (K): CA 60.123 60.123 59.764 0.360 RESID 144 (K): CB 31.882 31.882 32.188 -0.306 RESID 145 (E): N 119.220 119.220 119.364 -0.144 RESID 145 (E): HA 4.183 4.183 4.091 0.092 RESID 145 (E): CA 59.178 59.178 59.135 0.043 RESID 145 (E): CB 29.071 29.071 29.571 -0.500 RESID 146 (E): N 121.420 121.420 119.510 1.910 RESID 146 (E): HA 4.277 4.277 4.097 0.180 RESID 146 (E): CA 59.118 59.118 59.207 -0.089 RESID 146 (E): CB 28.342 28.342 29.349 -1.006 RESID 147 (N): N 119.197 119.197 117.156 2.041 RESID 147 (N): HA 4.568 4.568 4.639 -0.072 RESID 147 (N): CA 54.151 54.151 55.861 -1.710 RESID 147 (N): CB 37.373 37.373 38.068 -0.695 RESID 148 (A): N 123.672 123.672 120.823 2.849 RESID 148 (A): HA 4.123 4.123 4.510 -0.387 RESID 148 (A): CA 55.133 55.133 53.660 1.473 RESID 148 (A): CB 17.607 17.607 18.343 -0.736 RESID 149 (A): N 119.979 119.979 121.699 -1.720 RESID 149 (A): HA 4.261 4.261 4.212 0.049 RESID 149 (A): CA 54.645 54.645 54.254 0.391 RESID 149 (A): CB 17.738 17.738 18.975 -1.237 RESID 150 (F): N 119.592 119.592 120.588 -0.996 RESID 150 (F): HA 4.224 4.224 4.140 0.084 RESID 150 (F): CA 61.008 61.008 62.027 -1.019 RESID 150 (F): CB 39.062 39.062 39.348 -0.286 RESID 151 (K): N 116.869 116.869 117.295 -0.426 RESID 151 (K): HA 3.906 3.906 4.259 -0.353 RESID 151 (K): CA 58.770 58.770 59.038 -0.268 RESID 151 (K): CB 32.741 32.741 32.012 0.729 RESID 152 (E): N 115.868 115.868 119.223 -3.355 RESID 152 (E): HA 4.053 4.053 4.173 -0.120 RESID 152 (E): CA 58.656 58.656 58.345 0.311 RESID 152 (E): CB 29.753 29.753 30.246 -0.493 RESID 153 (I): N 110.437 110.437 118.370 -7.933 RESID 153 (I): HA 4.176 4.176 3.705 0.471 RESID 153 (I): CA 61.034 61.034 62.321 -1.287 RESID 153 (I): CB 39.272 39.272 38.495 0.777 RESID 154 (H): N 117.779 117.779 112.771 5.008 RESID 154 (H): HA 5.174 5.174 4.989 0.185 RESID 154 (H): CA 51.616 51.616 52.087 -0.471 RESID 154 (H): CB 28.547 28.547 28.540 0.007 N HA C CA CB H RESID 4 (E): 3.566 0.224 ----- -0.629 0.276 ----- RESID 5 (L): 1.571 -0.425 ----- 1.098 1.773 ----- RESID 6 (T): 0.210 0.349 ----- -1.764 0.948 ----- RESID 7 (T): 4.414 -0.093 ----- -0.354 -0.027 ----- RESID 8 (Q): -0.251 ----- ----- -0.385 ----- ----- RESID 9 (D): -0.160 0.073 ----- 0.213 0.368 ----- RESID 10 (G): 0.277 ----- ----- 0.135 ----- ----- RESID 11 (E): 0.349 0.006 ----- -0.281 1.915 ----- RESID 12 (D): 2.314 0.181 ----- -0.914 1.009 ----- RESID 13 (F): 6.565 -0.824 ----- 2.485 0.366 ----- RESID 14 (K): -1.570 -0.239 ----- 1.468 -0.158 ----- RESID 15 (S): -1.745 0.142 ----- -0.471 -0.429 ----- RESID 16 (F): 2.128 -0.310 ----- -0.327 -1.277 ----- RESID 17 (L): 0.864 -0.660 ----- -0.265 0.179 ----- RESID 18 (D): -3.761 -0.066 ----- -0.809 -0.340 ----- RESID 19 (K): 0.682 -0.320 ----- 0.020 -0.562 ----- RESID 20 (F): -1.908 -0.083 ----- 1.185 1.742 ----- RESID 21 (T): -6.512 0.641 ----- -1.537 ----- ----- RESID 22 (S): -3.280 -0.485 ----- 0.583 0.306 ----- RESID 23 (S): -0.880 -0.318 ----- -1.449 -0.861 ----- RESID 24 (A): 7.095 -0.501 ----- 1.007 0.123 ----- RESID 25 (A): -4.531 0.006 ----- 0.443 -0.003 ----- RESID 26 (F): -1.327 -0.082 ----- 0.304 0.150 ----- RESID 27 (Q): 2.661 -0.628 ----- 1.602 -1.187 ----- RESID 28 (Y): -5.825 0.117 ----- 2.447 -0.022 ----- RESID 29 (T): -8.511 0.146 ----- 1.585 2.482 ----- RESID 30 (R): -1.416 1.148 ----- -2.120 4.162 ----- RESID 31 (V): -0.329 -0.562 ----- 0.671 -2.597 ----- RESID 32 (K): -1.245 -0.337 ----- -1.171 -2.488 ----- RESID 33 (F): 0.582 -0.344 ----- 0.820 -0.090 ----- RESID 34 (P): ----- 0.043 ----- -1.109 0.933 ----- RESID 35 (L): 2.978 -0.125 ----- 1.598 -2.511 ----- RESID 36 (K): -2.248 -0.292 ----- 2.364 -0.100 ----- RESID 37 (T): -0.389 0.002 ----- 0.723 ----- ----- RESID 38 (P): ----- 0.222 ----- -0.717 -0.223 ----- RESID 39 (I): 1.610 0.065 ----- 0.619 ----- ----- RESID 40 (T): 2.253 -0.207 ----- 0.510 -1.010 ----- RESID 41 (L): 2.304 0.227 ----- -0.640 0.599 ----- RESID 42 (L): -1.200 0.087 ----- -0.220 2.947 ----- RESID 43 (A): -6.205 0.202 ----- -1.224 0.541 ----- RESID 44 (D): -0.450 0.044 ----- -0.737 -0.280 ----- RESID 45 (D): -2.163 -0.090 ----- -0.476 -0.804 ----- RESID 46 (G): -0.993 ----- ----- 0.152 ----- ----- RESID 47 (E): 0.724 0.034 ----- 1.293 2.505 ----- RESID 48 (T): 0.068 -0.299 ----- 1.007 -1.590 ----- RESID 49 (E): -4.599 0.498 ----- -2.006 2.297 ----- RESID 50 (K): -4.819 0.002 ----- -1.553 0.893 ----- RESID 51 (T): -1.835 0.175 ----- -1.645 0.961 ----- RESID 52 (F): 1.707 0.103 ----- -1.441 -1.199 ----- RESID 53 (P): ----- 0.183 ----- -0.042 0.449 ----- RESID 54 (F): 8.713 0.082 ----- 0.839 0.182 ----- RESID 55 (T): -2.687 0.322 ----- -0.776 -0.331 ----- RESID 56 (K): -2.641 -1.566 ----- 0.063 1.450 ----- RESID 57 (E): 2.015 0.262 ----- -2.036 -2.371 ----- RESID 58 (K): -3.127 0.082 ----- 0.438 1.621 ----- RESID 59 (W): -6.799 0.075 ----- 0.302 2.111 ----- RESID 60 (P): ----- -0.272 ----- -2.559 -2.930 ----- RESID 61 (L): 1.425 -0.683 ----- 0.327 -0.732 ----- RESID 62 (L): -3.994 0.088 ----- -1.849 1.481 ----- RESID 63 (D): -0.318 0.200 ----- -2.144 0.218 ----- RESID 64 (S): -3.075 -0.197 ----- -0.563 -0.648 ----- RESID 65 (E): 1.130 -0.245 ----- -0.216 -0.360 ----- RESID 66 (T): 2.628 -0.398 ----- 3.053 -0.631 ----- RESID 67 (M): -5.702 0.159 ----- -2.709 -4.013 ----- RESID 68 (K): -1.032 -0.167 ----- -0.107 1.208 ----- RESID 69 (E): 4.282 0.315 ----- -1.831 0.599 ----- RESID 70 (E): 3.319 0.005 ----- 0.304 -0.437 ----- RESID 71 (R): -0.457 0.240 ----- -0.066 0.173 ----- RESID 72 (I): -1.703 0.382 ----- -1.891 1.800 ----- RESID 73 (T): -0.571 0.012 ----- 0.927 -0.392 ----- RESID 74 (Q): -2.785 -0.201 ----- 0.171 -2.691 ----- RESID 75 (E): 3.325 -0.300 ----- 1.888 -0.718 ----- RESID 76 (E): -3.551 -0.147 ----- 0.002 -0.738 ----- RESID 77 (G): -0.942 ----- ----- -0.537 ----- ----- RESID 78 (G): 0.815 ----- ----- -0.114 ----- ----- RESID 79 (I): -0.084 0.298 ----- -0.998 1.030 ----- RESID 80 (Y): 0.411 0.103 ----- 0.691 3.468 ----- RESID 81 (V): -0.776 0.935 ----- -2.080 1.836 ----- RESID 82 (S): 0.982 0.360 ----- -2.237 1.665 ----- RESID 83 (K): -5.338 -0.197 ----- 0.996 1.304 ----- RESID 84 (F): 1.098 0.759 ----- 0.765 -1.673 ----- RESID 85 (T): 3.014 -0.241 ----- 0.785 -1.240 ----- RESID 86 (L): -0.174 -0.252 ----- 0.377 -1.081 ----- RESID 87 (N): 6.156 0.219 ----- -1.881 -0.986 ----- RESID 88 (E): -4.134 -0.049 ----- 1.257 -1.780 ----- RESID 89 (P): ----- -0.091 ----- 0.872 0.208 ----- RESID 90 (K): -6.799 0.076 ----- -0.623 -0.701 ----- RESID 91 (H): 0.716 0.434 ----- -1.617 -0.454 ----- RESID 92 (K): -5.932 0.542 ----- -1.117 1.722 ----- RESID 93 (I): -2.977 1.110 ----- 2.251 1.850 ----- RESID 94 (F): 5.143 0.013 ----- -1.452 ----- ----- RESID 95 (E): -1.479 0.053 ----- 0.928 1.667 ----- RESID 96 (A): -0.100 0.389 ----- -1.026 1.481 ----- RESID 97 (G): -1.176 ----- ----- 0.224 ----- ----- RESID 98 (Y): -0.019 0.169 ----- 0.526 -0.625 ----- RESID 99 (E): -1.470 -0.050 ----- -0.321 0.387 ----- RESID 100 (E): -0.273 -0.513 ----- 1.423 -2.476 ----- RESID 101 (S): -2.148 0.190 ----- -1.335 -0.039 ----- RESID 102 (E): -0.395 -0.132 ----- -0.233 0.092 ----- RESID 103 (V): 4.256 0.269 ----- -0.586 0.127 ----- RESID 104 (D): 1.578 -0.014 ----- 0.746 -1.508 ----- RESID 105 (L): 0.829 0.305 ----- -1.010 1.319 ----- RESID 106 (R): 0.399 0.444 ----- -0.245 -0.423 ----- RESID 107 (V): 4.060 0.006 ----- 1.833 -0.864 ----- RESID 108 (E): 10.064 0.932 ----- -0.125 -0.777 ----- RESID 109 (F): 7.483 0.334 ----- -0.383 0.071 ----- RESID 110 (E): 1.906 -0.435 ----- 0.844 0.489 ----- RESID 111 (L): 6.756 -0.448 ----- -0.273 -2.795 ----- RESID 112 (Q): -2.217 0.231 ----- 1.132 -0.754 ----- RESID 113 (A): -0.460 -0.244 ----- 1.540 -0.599 ----- RESID 114 (D): -4.911 -0.061 ----- -1.465 -1.718 ----- RESID 115 (G): -0.516 ----- ----- 1.019 ----- ----- RESID 116 (K): 0.487 -0.332 ----- 0.132 -0.505 ----- RESID 117 (W): -0.140 ----- ----- 0.017 ----- ----- RESID 118 (Y): -7.913 0.366 ----- -0.879 0.527 ----- RESID 119 (V): -1.045 -0.180 ----- -0.877 ----- ----- RESID 120 (V): 0.376 0.311 ----- -0.949 -0.121 ----- RESID 121 (D): -1.575 0.426 ----- -0.295 -0.790 ----- RESID 122 (C): -4.472 0.825 ----- -1.357 2.025 ----- RESID 123 (Y): 0.698 0.095 ----- -0.571 -1.559 ----- RESID 124 (T): 2.872 0.215 ----- -3.673 -2.403 ----- RESID 125 (G): 1.999 ----- ----- -0.321 ----- ----- RESID 126 (W): -1.097 0.054 ----- 2.083 0.424 ----- RESID 127 (Y): 2.739 0.255 ----- -3.524 0.150 ----- RESID 128 (G): -0.977 ----- ----- 0.806 ----- ----- RESID 129 (Y): -3.321 0.435 ----- -0.029 2.658 ----- RESID 130 (D): -1.927 -0.273 ----- -1.697 -3.582 ----- RESID 131 (L): 2.230 -0.447 ----- 1.327 -0.597 ----- RESID 132 (P): ----- -0.185 ----- 65.597 -0.893 ----- RESID 133 (I): 3.423 0.026 ----- 1.631 -0.086 ----- RESID 134 (G): 1.205 ----- ----- 0.510 ----- ----- RESID 135 (E): -3.675 0.103 ----- -0.768 -0.101 ----- RESID 136 (L): 1.249 0.184 ----- -0.108 -0.424 ----- RESID 137 (K): 0.907 0.028 ----- 0.780 -0.313 ----- RESID 138 (Q): 0.117 -0.141 ----- -0.612 0.072 ----- RESID 139 (T): 0.661 0.538 ----- 1.442 -0.419 ----- RESID 140 (I): -1.742 0.114 ----- -0.179 0.697 ----- RESID 141 (Q): 0.635 0.080 ----- -0.687 -0.865 ----- RESID 142 (N): 1.370 -0.117 ----- -0.354 -1.082 ----- RESID 143 (V): 3.984 -0.762 ----- 0.237 -0.116 ----- RESID 144 (K): 1.571 -0.079 ----- 0.360 -0.306 ----- RESID 145 (E): -0.144 0.092 ----- 0.043 -0.500 ----- RESID 146 (E): 1.910 0.180 ----- -0.089 -1.006 ----- RESID 147 (N): 2.041 -0.072 ----- -1.710 -0.695 ----- RESID 148 (A): 2.849 -0.387 ----- 1.473 -0.736 ----- RESID 149 (A): -1.720 0.049 ----- 0.391 -1.237 ----- RESID 150 (F): -0.996 0.084 ----- -1.019 -0.286 ----- RESID 151 (K): -0.426 -0.353 ----- -0.268 0.729 ----- RESID 152 (E): -3.355 -0.120 ----- 0.311 -0.493 ----- RESID 153 (I): -7.933 0.471 ----- -1.287 0.777 ----- RESID 154 (H): 5.008 0.185 ----- -0.471 0.007 ----- DATA CS_STAT_INFO N RMS: 3.276 ppm Count: 146 Average Difference: 0.186 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 150 Average Difference: -0.022 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.458 ppm Count: 152 Average Difference: -0.295 +/- 5.468 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 136 Average Difference: 0.068 +/- 1.375 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 3 (S): N 114.847 114.847 117.633 -2.786 RESID 3 (S): HA 4.463 4.463 4.453 0.010 RESID 3 (S): CA 58.340 58.340 58.444 -0.104 RESID 3 (S): CB 63.457 63.457 64.218 -0.761 RESID 4 (E): N 121.498 121.498 121.005 0.493 RESID 4 (E): HA 4.332 4.332 4.433 -0.101 RESID 4 (E): CA 56.443 56.443 55.747 0.696 RESID 4 (E): CB 29.966 29.966 30.261 -0.295 RESID 5 (L): N 121.589 121.589 122.471 -0.882 RESID 5 (L): HA 4.437 4.437 4.562 -0.125 RESID 5 (L): CA 55.019 55.019 54.796 0.223 RESID 5 (L): CB 42.243 42.243 42.739 -0.496 RESID 6 (T): N 113.708 113.708 114.315 -0.607 RESID 6 (T): HA 4.470 4.470 4.545 -0.075 RESID 6 (T): CA 61.409 61.409 61.597 -0.188 RESID 6 (T): CB 69.544 69.544 68.707 0.837 RESID 7 (T): N 114.945 114.945 116.684 -1.739 RESID 7 (T): HA 4.415 4.415 3.805 0.610 RESID 7 (T): CA 61.435 61.435 63.022 -1.587 RESID 7 (T): CB 69.506 69.506 68.778 0.728 RESID 8 (Q): N 121.368 121.368 119.008 2.360 RESID 8 (Q): CA 55.684 55.684 56.258 -0.574 RESID 9 (D): N 120.595 120.595 120.175 0.420 RESID 9 (D): HA 4.647 4.647 4.600 0.047 RESID 9 (D): CA 54.115 54.115 54.276 -0.161 RESID 9 (D): CB 41.328 41.328 40.883 0.445 RESID 10 (G): N 106.984 106.984 105.742 1.242 RESID 10 (G): CA 44.495 44.495 44.422 0.073 RESID 11 (E): N 120.879 120.879 121.033 -0.154 RESID 11 (E): HA 4.189 4.189 4.292 -0.103 RESID 11 (E): CA 56.510 56.510 56.772 -0.262 RESID 11 (E): CB 33.069 33.069 31.422 1.647 RESID 12 (D): N 126.686 126.686 125.338 1.348 RESID 12 (D): HA 4.750 4.750 4.545 0.205 RESID 12 (D): CA 54.347 54.347 54.138 0.209 RESID 12 (D): CB 42.771 42.771 41.959 0.812 RESID 13 (F): N 128.055 128.055 122.780 5.275 RESID 13 (F): HA 3.412 3.412 3.346 0.066 RESID 13 (F): CA 62.551 62.551 59.723 2.828 RESID 13 (F): CB 38.833 38.833 37.837 0.996 RESID 14 (K): N 117.498 117.498 119.824 -2.326 RESID 14 (K): HA 3.581 3.581 3.937 -0.356 RESID 14 (K): CA 59.461 59.461 58.561 0.900 RESID 14 (K): CB 31.344 31.344 31.365 -0.021 RESID 15 (S): N 113.775 113.775 114.117 -0.342 RESID 15 (S): HA 4.167 4.167 4.162 0.005 RESID 15 (S): CA 61.099 61.099 62.040 -0.941 RESID 15 (S): CB 62.428 62.428 62.697 -0.269 RESID 16 (F): N 122.292 122.292 120.478 1.814 RESID 16 (F): HA 4.290 4.290 4.483 -0.193 RESID 16 (F): CA 59.773 59.773 59.372 0.401 RESID 16 (F): CB 37.175 37.175 38.590 -1.415 RESID 17 (L): N 122.472 122.472 122.573 -0.101 RESID 17 (L): HA 2.850 2.850 3.284 -0.434 RESID 17 (L): CA 56.619 56.619 57.611 -0.992 RESID 17 (L): CB 40.462 40.462 40.456 0.006 RESID 18 (D): N 117.331 117.331 118.777 -1.446 RESID 18 (D): HA 4.115 4.115 4.149 -0.034 RESID 18 (D): CA 56.395 56.395 57.413 -1.018 RESID 18 (D): CB 40.353 40.353 40.489 -0.136 RESID 19 (K): N 120.032 120.032 119.692 0.340 RESID 19 (K): HA 3.677 3.677 3.916 -0.239 RESID 19 (K): CA 59.067 59.067 59.391 -0.324 RESID 19 (K): CB 31.936 31.936 32.434 -0.498 RESID 20 (F): N 119.607 119.607 119.587 0.020 RESID 20 (F): HA 4.109 4.109 4.344 -0.235 RESID 20 (F): CA 62.090 62.090 60.226 1.864 RESID 20 (F): CB 40.469 40.469 38.507 1.962 RESID 21 (T): N 101.473 101.473 110.666 -9.193 RESID 21 (T): HA 4.259 4.259 3.712 0.547 RESID 21 (T): CA 61.774 61.774 63.644 -1.870 RESID 22 (S): N 111.453 111.453 116.746 -5.293 RESID 22 (S): HA 4.165 4.165 4.332 -0.167 RESID 22 (S): CA 58.215 58.215 57.623 0.592 RESID 22 (S): CB 64.570 64.570 63.169 1.401 RESID 23 (S): N 114.184 114.184 117.108 -2.924 RESID 23 (S): HA 4.764 4.764 4.792 -0.028 RESID 23 (S): CA 55.669 55.669 58.618 -2.949 RESID 23 (S): CB 64.011 64.011 65.591 -1.580 RESID 24 (A): N 133.370 133.370 128.850 4.520 RESID 24 (A): HA 3.956 3.956 4.442 -0.486 RESID 24 (A): CA 55.106 55.106 54.404 0.702 RESID 24 (A): CB 19.835 19.835 19.662 0.173 RESID 25 (A): N 117.430 117.430 121.400 -3.970 RESID 25 (A): HA 4.317 4.317 4.390 -0.073 RESID 25 (A): CA 55.201 55.201 54.782 0.419 RESID 25 (A): CB 18.349 18.349 18.268 0.081 RESID 26 (F): N 116.042 116.042 115.440 0.602 RESID 26 (F): HA 4.310 4.310 4.678 -0.368 RESID 26 (F): CA 60.759 60.759 59.377 1.382 RESID 26 (F): CB 39.310 39.310 39.459 -0.149 RESID 27 (Q): N 121.820 121.820 121.643 0.177 RESID 27 (Q): HA 3.391 3.391 4.006 -0.615 RESID 27 (Q): CA 60.094 60.094 59.757 0.337 RESID 27 (Q): CB 27.457 27.457 28.918 -1.460 RESID 28 (Y): N 111.517 111.517 115.084 -3.567 RESID 28 (Y): HA 4.130 4.130 3.822 0.308 RESID 28 (Y): CA 62.357 62.357 59.923 2.434 RESID 28 (Y): CB 38.568 38.568 38.244 0.324 RESID 29 (T): N 106.324 106.324 111.039 -4.715 RESID 29 (T): HA 4.489 4.489 4.348 0.141 RESID 29 (T): CA 63.765 63.765 61.099 2.666 RESID 29 (T): CB 69.568 69.568 67.867 1.701 RESID 30 (R): N 117.696 117.696 119.650 -1.954 RESID 30 (R): HA 4.701 4.701 4.124 0.577 RESID 30 (R): CA 52.760 52.760 54.665 -1.905 RESID 30 (R): CB 35.047 35.047 30.253 4.793 RESID 31 (V): N 119.395 119.395 119.944 -0.549 RESID 31 (V): HA 4.230 4.230 4.811 -0.581 RESID 31 (V): CA 61.191 61.191 60.735 0.456 RESID 31 (V): CB 32.173 32.173 34.727 -2.554 RESID 32 (K): N 126.124 126.124 125.805 0.319 RESID 32 (K): HA 4.184 4.184 4.681 -0.497 RESID 32 (K): CA 53.958 53.958 55.940 -1.982 RESID 32 (K): CB 31.112 31.112 34.047 -2.934 RESID 33 (F): N 119.303 119.303 118.770 0.533 RESID 33 (F): HA 4.514 4.514 4.862 -0.348 RESID 33 (F): CA 56.272 56.272 54.999 1.273 RESID 33 (F): CB 40.378 40.378 40.768 -0.390 RESID 34 (P): HA 4.968 4.968 3.941 1.027 RESID 34 (P): CA 61.633 61.633 62.263 -0.630 RESID 34 (P): CB 33.732 33.732 32.834 0.898 RESID 35 (L): N 120.016 120.016 118.316 1.700 RESID 35 (L): HA 4.222 4.222 4.511 -0.289 RESID 35 (L): CA 54.840 54.840 54.141 0.699 RESID 35 (L): CB 41.244 41.244 42.813 -1.569 RESID 36 (K): N 117.066 117.066 119.411 -2.345 RESID 36 (K): HA 3.975 3.975 4.326 -0.351 RESID 36 (K): CA 60.247 60.247 57.345 2.902 RESID 36 (K): CB 32.832 32.832 33.076 -0.244 RESID 37 (T): N 117.574 117.574 118.289 -0.715 RESID 37 (T): HA 4.797 4.797 4.789 0.008 RESID 37 (T): CA 60.396 60.396 59.815 0.581 RESID 38 (P): HA 5.019 5.019 4.636 0.383 RESID 38 (P): CA 61.923 61.923 62.676 -0.753 RESID 38 (P): CB 32.631 32.631 32.734 -0.103 RESID 39 (I): N 119.949 119.949 120.317 -0.368 RESID 39 (I): HA 4.239 4.239 4.277 -0.038 RESID 39 (I): CA 62.133 62.133 62.986 -0.853 RESID 40 (T): N 123.962 123.962 123.665 0.297 RESID 40 (T): HA 5.057 5.057 5.278 -0.221 RESID 40 (T): CA 62.262 62.262 61.617 0.645 RESID 40 (T): CB 69.891 69.891 70.691 -0.800 RESID 41 (L): N 125.633 125.633 120.260 5.373 RESID 41 (L): HA 5.102 5.102 4.648 0.454 RESID 41 (L): CA 52.638 52.638 52.450 0.188 RESID 41 (L): CB 45.180 45.180 44.025 1.155 RESID 42 (L): N 120.788 120.788 120.984 -0.196 RESID 42 (L): HA 4.748 4.748 4.679 0.069 RESID 42 (L): CA 53.724 53.724 53.495 0.229 RESID 42 (L): CB 44.384 44.384 42.334 2.050 RESID 43 (A): N 123.073 123.073 128.032 -4.959 RESID 43 (A): HA 4.430 4.430 4.168 0.262 RESID 43 (A): CA 51.288 51.288 52.659 -1.371 RESID 43 (A): CB 20.014 20.014 19.367 0.647 RESID 44 (D): N 118.196 118.196 117.713 0.483 RESID 44 (D): HA 4.426 4.426 4.388 0.038 RESID 44 (D): CA 56.028 56.028 56.568 -0.540 RESID 44 (D): CB 40.210 40.210 40.909 -0.699 RESID 45 (D): N 115.018 115.018 118.112 -3.094 RESID 45 (D): HA 4.469 4.469 4.493 -0.024 RESID 45 (D): CA 53.794 53.794 54.434 -0.641 RESID 45 (D): CB 39.864 39.864 40.725 -0.861 RESID 46 (G): N 107.499 107.499 108.051 -0.552 RESID 46 (G): CA 45.914 45.914 45.496 0.418 RESID 47 (E): N 117.331 117.331 117.853 -0.522 RESID 47 (E): HA 4.531 4.531 4.609 -0.078 RESID 47 (E): CA 56.938 56.938 55.436 1.502 RESID 47 (E): CB 33.133 33.133 30.132 3.001 RESID 48 (T): N 118.462 118.462 116.818 1.644 RESID 48 (T): HA 4.243 4.243 4.463 -0.220 RESID 48 (T): CA 62.834 62.834 62.250 0.584 RESID 48 (T): CB 68.649 68.649 70.555 -1.906 RESID 49 (E): N 123.834 123.834 127.247 -3.413 RESID 49 (E): HA 4.945 4.945 4.498 0.447 RESID 49 (E): CA 55.358 55.358 56.915 -1.557 RESID 49 (E): CB 31.395 31.395 30.586 0.809 RESID 50 (K): N 122.868 122.868 126.514 -3.646 RESID 50 (K): HA 4.641 4.641 4.819 -0.178 RESID 50 (K): CA 54.111 54.111 54.608 -0.497 RESID 50 (K): CB 35.312 35.312 35.488 -0.176 RESID 51 (T): N 111.386 111.386 116.066 -4.680 RESID 51 (T): HA 5.619 5.619 5.265 0.354 RESID 51 (T): CA 58.980 58.980 62.150 -3.170 RESID 51 (T): CB 71.277 71.277 69.644 1.633 RESID 52 (F): N 120.631 120.631 121.750 -1.119 RESID 52 (F): HA 4.963 4.963 4.816 0.147 RESID 52 (F): CA 54.129 54.129 55.401 -1.272 RESID 52 (F): CB 41.049 41.049 42.760 -1.711 RESID 53 (P): HA 4.448 4.448 4.233 0.215 RESID 53 (P): CA 62.489 62.489 62.316 0.173 RESID 53 (P): CB 32.240 32.240 31.195 1.044 RESID 54 (F): N 128.034 128.034 121.457 6.577 RESID 54 (F): HA 4.828 4.828 4.748 0.080 RESID 54 (F): CA 55.509 55.509 55.398 0.111 RESID 54 (F): CB 37.028 37.028 36.596 0.432 RESID 55 (T): N 111.757 111.757 113.218 -1.461 RESID 55 (T): HA 4.413 4.413 4.693 -0.280 RESID 55 (T): CA 60.578 60.578 61.036 -0.458 RESID 55 (T): CB 69.447 69.447 70.598 -1.151 RESID 56 (K): N 118.734 118.734 120.537 -1.803 RESID 56 (K): HA 2.482 2.482 4.086 -1.604 RESID 56 (K): CA 59.381 59.381 59.360 0.021 RESID 56 (K): CB 33.250 33.250 32.001 1.249 RESID 57 (E): N 119.675 119.675 118.469 1.206 RESID 57 (E): HA 4.269 4.269 4.172 0.097 RESID 57 (E): CA 57.152 57.152 58.501 -1.349 RESID 57 (E): CB 26.950 26.950 29.962 -3.012 RESID 58 (K): N 114.700 114.700 116.887 -2.187 RESID 58 (K): HA 4.312 4.312 4.652 -0.340 RESID 58 (K): CA 55.595 55.595 55.191 0.405 RESID 58 (K): CB 32.011 32.011 31.803 0.208 RESID 59 (W): N 118.204 118.204 125.100 -6.896 RESID 59 (W): HA 5.099 5.099 5.166 -0.067 RESID 59 (W): CA 55.577 55.577 54.947 0.631 RESID 59 (W): CB 32.037 32.037 30.252 1.785 RESID 60 (P): HA 4.263 4.263 4.455 -0.192 RESID 60 (P): CA 59.721 59.721 62.304 -2.583 RESID 60 (P): CB 29.849 29.849 32.410 -2.561 RESID 61 (L): N 123.758 123.758 124.208 -0.450 RESID 61 (L): HA 3.639 3.639 3.873 -0.234 RESID 61 (L): CA 54.875 54.875 54.725 0.150 RESID 61 (L): CB 40.815 40.815 40.959 -0.144 RESID 62 (L): N 124.052 124.052 126.081 -2.029 RESID 62 (L): HA 4.355 4.355 4.372 -0.017 RESID 62 (L): CA 53.992 53.992 54.462 -0.470 RESID 62 (L): CB 44.686 44.686 42.807 1.879 RESID 63 (D): N 117.271 117.271 120.986 -3.715 RESID 63 (D): HA 5.033 5.033 5.229 -0.196 RESID 63 (D): CA 51.101 51.101 53.433 -2.332 RESID 63 (D): CB 43.345 43.345 44.048 -0.703 RESID 64 (S): N 112.856 112.856 115.397 -2.541 RESID 64 (S): HA 3.865 3.865 4.283 -0.418 RESID 64 (S): CA 60.910 60.910 61.339 -0.429 RESID 64 (S): CB 62.378 62.378 63.511 -1.133 RESID 65 (E): N 120.070 120.070 120.115 -0.045 RESID 65 (E): HA 4.018 4.018 4.237 -0.219 RESID 65 (E): CA 58.343 58.343 59.206 -0.863 RESID 65 (E): CB 28.887 28.887 29.428 -0.541 RESID 66 (T): N 115.852 115.852 112.531 3.321 RESID 66 (T): HA 3.991 3.991 4.362 -0.371 RESID 66 (T): CA 65.804 65.804 63.986 1.818 RESID 66 (T): CB 68.451 68.451 68.879 -0.428 RESID 67 (M): N 113.585 113.585 122.639 -9.054 RESID 67 (M): HA 4.267 4.267 4.307 -0.040 RESID 67 (M): CA 52.135 52.135 55.302 -3.167 RESID 67 (M): CB 28.963 28.963 31.127 -2.164 RESID 68 (K): N 118.462 118.462 121.429 -2.967 RESID 68 (K): HA 4.370 4.370 4.590 -0.220 RESID 68 (K): CA 55.482 55.482 55.348 0.134 RESID 68 (K): CB 34.179 34.179 34.518 -0.339 RESID 69 (E): N 121.700 121.700 125.283 -3.583 RESID 69 (E): HA 4.524 4.524 4.557 -0.033 RESID 69 (E): CA 55.942 55.942 57.047 -1.105 RESID 69 (E): CB 30.424 30.424 30.105 0.319 RESID 70 (E): N 123.445 123.445 125.396 -1.951 RESID 70 (E): HA 4.697 4.697 4.651 0.046 RESID 70 (E): CA 55.473 55.473 54.988 0.485 RESID 70 (E): CB 33.162 33.162 32.509 0.653 RESID 71 (R): N 122.150 122.150 120.114 2.036 RESID 71 (R): HA 5.151 5.151 4.896 0.255 RESID 71 (R): CA 55.448 55.448 55.216 0.232 RESID 71 (R): CB 31.703 31.703 33.131 -1.428 RESID 72 (I): N 125.686 125.686 126.343 -0.657 RESID 72 (I): HA 4.596 4.596 4.483 0.113 RESID 72 (I): CA 59.512 59.512 60.269 -0.756 RESID 72 (I): CB 41.095 41.095 39.906 1.189 RESID 73 (T): N 121.600 121.600 122.161 -0.561 RESID 73 (T): HA 4.603 4.603 4.332 0.271 RESID 73 (T): CA 61.937 61.937 62.796 -0.859 RESID 73 (T): CB 68.669 68.669 69.345 -0.676 RESID 74 (Q): N 124.607 124.607 126.064 -1.457 RESID 74 (Q): HA 4.581 4.581 4.659 -0.078 RESID 74 (Q): CA 54.689 54.689 54.462 0.227 RESID 74 (Q): CB 29.490 29.490 31.503 -2.014 RESID 75 (E): N 122.962 122.962 119.039 3.923 RESID 75 (E): HA 4.059 4.059 4.456 -0.397 RESID 75 (E): CA 58.845 58.845 57.003 1.842 RESID 75 (E): CB 29.573 29.573 30.504 -0.931 RESID 76 (E): N 115.466 115.466 118.321 -2.855 RESID 76 (E): HA 4.308 4.308 4.622 -0.314 RESID 76 (E): CA 56.777 56.777 56.333 0.444 RESID 76 (E): CB 29.072 29.072 30.678 -1.606 RESID 77 (G): N 106.771 106.771 108.377 -1.606 RESID 77 (G): CA 45.014 45.014 44.891 0.123 RESID 78 (G): N 108.535 108.535 107.590 0.945 RESID 78 (G): CA 44.707 44.707 45.555 -0.848 RESID 79 (I): N 121.066 121.066 121.582 -0.516 RESID 79 (I): HA 4.807 4.807 4.956 -0.149 RESID 79 (I): CA 60.343 60.343 60.684 -0.341 RESID 79 (I): CB 39.220 39.220 38.666 0.554 RESID 80 (Y): N 130.709 130.709 130.019 0.690 RESID 80 (Y): HA 4.264 4.264 4.395 -0.131 RESID 80 (Y): CA 58.161 58.161 58.758 -0.597 RESID 80 (Y): CB 40.621 40.621 39.361 1.260 RESID 81 (V): N 126.965 126.965 126.207 0.758 RESID 81 (V): HA 4.854 4.854 4.580 0.274 RESID 81 (V): CA 60.457 60.457 60.800 -0.343 RESID 81 (V): CB 35.004 35.004 35.681 -0.677 RESID 82 (S): N 120.914 120.914 124.139 -3.225 RESID 82 (S): HA 5.185 5.185 4.533 0.652 RESID 82 (S): CA 55.260 55.260 57.966 -2.706 RESID 82 (S): CB 64.785 64.785 63.218 1.567 RESID 83 (K): N 119.415 119.415 123.741 -4.326 RESID 83 (K): HA 4.778 4.778 4.305 0.473 RESID 83 (K): CA 54.759 54.759 54.168 0.591 RESID 83 (K): CB 35.514 35.514 36.869 -1.355 RESID 84 (F): N 119.220 119.220 118.839 0.381 RESID 84 (F): HA 5.441 5.441 4.981 0.460 RESID 84 (F): CA 58.414 58.414 57.743 0.671 RESID 84 (F): CB 37.523 37.523 39.080 -1.557 RESID 85 (T): N 119.257 119.257 112.173 7.084 RESID 85 (T): HA 4.057 4.057 4.337 -0.280 RESID 85 (T): CA 62.660 62.660 62.378 0.282 RESID 85 (T): CB 67.698 67.698 69.683 -1.985 RESID 86 (L): N 121.612 121.612 122.402 -0.790 RESID 86 (L): HA 4.598 4.598 4.769 -0.171 RESID 86 (L): CA 55.245 55.245 54.620 0.625 RESID 86 (L): CB 44.657 44.657 44.883 -0.226 RESID 87 (N): N 127.684 127.684 120.372 7.312 RESID 87 (N): HA 5.011 5.011 4.549 0.462 RESID 87 (N): CA 51.299 51.299 52.178 -0.879 RESID 87 (N): CB 38.595 38.595 38.679 -0.084 RESID 88 (E): N 120.509 120.509 121.159 -0.650 RESID 88 (E): HA 4.857 4.857 4.394 0.463 RESID 88 (E): CA 54.382 54.382 55.560 -1.178 RESID 88 (E): CB 29.808 29.808 29.529 0.279 RESID 89 (P): HA 4.381 4.381 4.443 -0.062 RESID 89 (P): CA 65.898 65.898 65.055 0.843 RESID 89 (P): CB 32.351 32.351 32.066 0.285 RESID 90 (K): N 107.288 107.288 115.271 -7.983 RESID 90 (K): HA 4.684 4.684 4.770 -0.086 RESID 90 (K): CA 54.979 54.979 55.896 -0.917 RESID 90 (K): CB 32.994 32.994 33.437 -0.443 RESID 91 (H): N 119.523 119.523 117.427 2.096 RESID 91 (H): HA 5.777 5.777 4.838 0.939 RESID 91 (H): CA 53.705 53.705 55.024 -1.319 RESID 91 (H): CB 32.194 32.194 31.730 0.464 RESID 92 (K): N 122.527 122.527 128.079 -5.552 RESID 92 (K): HA 5.129 5.129 4.599 0.530 RESID 92 (K): CA 54.291 54.291 55.328 -1.037 RESID 92 (K): CB 37.479 37.479 35.048 2.431 RESID 93 (I): N 121.564 121.564 125.971 -4.407 RESID 93 (I): HA 5.310 5.310 4.441 0.869 RESID 93 (I): CA 61.137 61.137 60.838 0.299 RESID 93 (I): CB 41.088 41.088 37.798 3.290 RESID 94 (F): N 128.955 128.955 129.509 -0.554 RESID 94 (F): HA 4.900 4.900 4.765 0.135 RESID 94 (F): CA 55.843 55.843 56.680 -0.837 RESID 95 (E): N 124.809 124.809 127.277 -2.468 RESID 95 (E): HA 5.418 5.418 5.280 0.138 RESID 95 (E): CA 54.481 54.481 53.997 0.484 RESID 95 (E): CB 35.160 35.160 33.864 1.296 RESID 96 (A): N 123.759 123.759 121.886 1.873 RESID 96 (A): HA 5.379 5.379 4.576 0.803 RESID 96 (A): CA 49.541 49.541 50.637 -1.096 RESID 96 (A): CB 23.830 23.830 21.971 1.859 RESID 97 (G): N 106.592 106.592 107.441 -0.849 RESID 97 (G): CA 45.435 45.435 44.461 0.974 RESID 98 (Y): N 119.250 119.250 120.061 -0.811 RESID 98 (Y): HA 4.818 4.818 4.697 0.121 RESID 98 (Y): CA 59.387 59.387 58.784 0.603 RESID 98 (Y): CB 38.122 38.122 39.045 -0.923 RESID 99 (E): N 123.080 123.080 120.823 2.257 RESID 99 (E): HA 4.009 4.009 4.165 -0.156 RESID 99 (E): CA 58.409 58.409 57.985 0.424 RESID 99 (E): CB 30.254 30.254 30.340 -0.086 RESID 100 (E): N 116.459 116.459 115.777 0.682 RESID 100 (E): HA 4.036 4.036 4.396 -0.360 RESID 100 (E): CA 57.404 57.404 56.421 0.983 RESID 100 (E): CB 27.576 27.576 31.047 -3.471 RESID 101 (S): N 113.069 113.069 114.910 -1.841 RESID 101 (S): HA 4.839 4.839 4.619 0.220 RESID 101 (S): CA 56.024 56.024 57.402 -1.378 RESID 101 (S): CB 64.806 64.806 64.634 0.172 RESID 102 (E): N 120.439 120.439 122.145 -1.706 RESID 102 (E): HA 4.389 4.389 4.420 -0.031 RESID 102 (E): CA 55.804 55.804 55.966 -0.162 RESID 102 (E): CB 29.985 29.985 29.855 0.130 RESID 103 (V): N 118.899 118.899 117.663 1.236 RESID 103 (V): HA 4.086 4.086 4.021 0.065 RESID 103 (V): CA 62.699 62.699 62.438 0.261 RESID 103 (V): CB 32.261 32.261 32.183 0.078 RESID 104 (D): N 120.965 120.965 119.324 1.641 RESID 104 (D): HA 5.003 5.003 5.071 -0.068 RESID 104 (D): CA 54.914 54.914 54.642 0.272 RESID 104 (D): CB 42.791 42.791 43.983 -1.192 RESID 105 (L): N 120.365 120.365 119.947 0.418 RESID 105 (L): HA 5.295 5.295 4.981 0.314 RESID 105 (L): CA 54.431 54.431 55.129 -0.698 RESID 105 (L): CB 46.001 46.001 45.437 0.564 RESID 106 (R): N 126.289 126.289 126.146 0.143 RESID 106 (R): HA 5.825 5.825 4.970 0.855 RESID 106 (R): CA 54.672 54.672 54.569 0.103 RESID 106 (R): CB 33.920 33.920 33.250 0.670 RESID 107 (V): N 126.145 126.145 119.076 7.069 RESID 107 (V): HA 4.679 4.679 4.726 -0.047 RESID 107 (V): CA 61.671 61.671 59.245 2.426 RESID 107 (V): CB 35.350 35.350 35.349 0.001 RESID 108 (E): N 127.093 127.093 120.024 7.069 RESID 108 (E): HA 5.267 5.267 5.056 0.211 RESID 108 (E): CA 54.761 54.761 55.245 -0.484 RESID 108 (E): CB 32.567 32.567 34.521 -1.954 RESID 109 (F): N 124.592 124.592 122.364 2.228 RESID 109 (F): HA 6.028 6.028 5.375 0.653 RESID 109 (F): CA 55.945 55.945 55.773 0.172 RESID 109 (F): CB 43.099 43.099 40.800 2.299 RESID 110 (E): N 122.143 122.143 122.736 -0.593 RESID 110 (E): HA 5.193 5.193 5.482 -0.289 RESID 110 (E): CA 55.443 55.443 54.310 1.133 RESID 110 (E): CB 35.816 35.816 33.283 2.533 RESID 111 (L): N 129.616 129.616 125.817 3.799 RESID 111 (L): HA 3.808 3.808 3.486 0.322 RESID 111 (L): CA 53.470 53.470 54.829 -1.359 RESID 111 (L): CB 40.400 40.400 41.249 -0.849 RESID 112 (Q): N 124.742 124.742 123.573 1.169 RESID 112 (Q): HA 4.439 4.439 4.364 0.075 RESID 112 (Q): CA 55.802 55.802 54.151 1.651 RESID 112 (Q): CB 28.753 28.753 29.841 -1.088 RESID 113 (A): N 121.195 121.195 124.430 -3.235 RESID 113 (A): HA 4.048 4.048 3.910 0.138 RESID 113 (A): CA 54.518 54.518 54.295 0.223 RESID 113 (A): CB 18.199 18.199 18.354 -0.155 RESID 114 (D): N 114.525 114.525 117.962 -3.437 RESID 114 (D): HA 4.399 4.399 4.396 0.003 RESID 114 (D): CA 52.908 52.908 54.500 -1.592 RESID 114 (D): CB 39.058 39.058 40.911 -1.853 RESID 115 (G): N 107.526 107.526 106.842 0.684 RESID 115 (G): CA 45.784 45.784 45.032 0.752 RESID 116 (K): N 118.818 118.818 120.756 -1.938 RESID 116 (K): HA 4.450 4.450 4.650 -0.200 RESID 116 (K): CA 54.171 54.171 55.432 -1.261 RESID 116 (K): CB 35.039 35.039 33.581 1.458 RESID 117 (W): N 118.939 118.939 123.246 -4.307 RESID 117 (W): CA 56.956 56.956 57.669 -0.713 RESID 118 (Y): N 112.644 112.644 120.749 -8.105 RESID 118 (Y): HA 5.277 5.277 4.650 0.627 RESID 118 (Y): CA 56.219 56.219 57.309 -1.091 RESID 118 (Y): CB 43.282 43.282 41.423 1.859 RESID 119 (V): N 119.842 119.842 123.819 -3.977 RESID 119 (V): HA 4.515 4.515 4.460 0.055 RESID 119 (V): CA 62.442 62.442 64.507 -2.066 RESID 120 (V): N 114.552 114.552 117.195 -2.643 RESID 120 (V): HA 4.738 4.738 4.638 0.100 RESID 120 (V): CA 59.595 59.595 61.085 -1.490 RESID 120 (V): CB 32.852 32.852 33.061 -0.209 RESID 121 (D): N 118.234 118.234 120.022 -1.788 RESID 121 (D): HA 5.263 5.263 4.949 0.314 RESID 121 (D): CA 53.663 53.663 53.761 -0.098 RESID 121 (D): CB 43.887 43.887 44.582 -0.695 RESID 122 (C): N 121.036 121.036 123.996 -2.960 RESID 122 (C): HA 5.571 5.571 4.726 0.845 RESID 122 (C): CA 57.052 57.052 58.532 -1.480 RESID 122 (C): CB 30.834 30.834 27.843 2.991 RESID 123 (Y): N 127.672 127.672 128.176 -0.504 RESID 123 (Y): HA 5.010 5.010 4.918 0.092 RESID 123 (Y): CA 57.169 57.169 57.471 -0.302 RESID 123 (Y): CB 41.408 41.408 42.593 -1.185 RESID 124 (T): N 120.833 120.833 117.454 3.379 RESID 124 (T): HA 4.987 4.987 4.667 0.321 RESID 124 (T): CA 57.153 57.153 60.196 -3.043 RESID 124 (T): CB 68.607 68.607 71.137 -2.530 RESID 125 (G): N 114.347 114.347 112.406 1.941 RESID 125 (G): CA 46.328 46.328 46.424 -0.096 RESID 126 (W): N 119.918 119.918 120.923 -1.005 RESID 126 (W): HA 4.070 4.070 4.029 0.041 RESID 126 (W): CA 60.564 60.564 59.252 1.312 RESID 126 (W): CB 29.639 29.639 29.099 0.540 RESID 127 (Y): N 113.911 113.911 113.097 0.814 RESID 127 (Y): HA 4.994 4.994 4.717 0.277 RESID 127 (Y): CA 53.384 53.384 56.482 -3.098 RESID 127 (Y): CB 38.584 38.584 37.258 1.325 RESID 128 (G): N 105.181 105.181 108.050 -2.869 RESID 128 (G): CA 45.189 45.189 43.671 1.518 RESID 129 (Y): N 116.588 116.588 119.420 -2.832 RESID 129 (Y): HA 4.664 4.664 4.584 0.080 RESID 129 (Y): CA 59.565 59.565 58.446 1.119 RESID 129 (Y): CB 38.853 38.853 36.886 1.967 RESID 130 (D): N 115.195 115.195 119.436 -4.241 RESID 130 (D): HA 4.385 4.385 4.722 -0.337 RESID 130 (D): CA 53.130 53.130 54.997 -1.867 RESID 130 (D): CB 38.685 38.685 42.337 -3.652 RESID 131 (L): N 124.887 124.887 121.499 3.388 RESID 131 (L): HA 4.481 4.481 4.918 -0.437 RESID 131 (L): CA 53.605 53.605 51.736 1.869 RESID 131 (L): CB 42.441 42.441 43.708 -1.267 RESID 132 (P): HA 4.683 4.683 4.765 -0.082 RESID 132 (P): CA 127.065 127.065 61.771 65.294 RESID 132 (P): CB 32.327 32.327 33.194 -0.867 RESID 133 (I): N 123.765 123.765 119.744 4.021 RESID 133 (I): HA 3.729 3.729 3.551 0.178 RESID 133 (I): CA 64.860 64.860 63.677 1.183 RESID 133 (I): CB 38.063 38.063 38.114 -0.051 RESID 134 (G): N 107.030 107.030 107.325 -0.295 RESID 134 (G): CA 45.976 45.976 46.102 -0.126 RESID 135 (E): N 116.566 116.566 120.724 -4.158 RESID 135 (E): HA 4.664 4.664 4.198 0.466 RESID 135 (E): CA 55.414 55.414 57.697 -2.283 RESID 135 (E): CB 30.195 30.195 28.838 1.357 RESID 136 (L): N 124.239 124.239 121.583 2.656 RESID 136 (L): HA 4.044 4.044 4.015 0.029 RESID 136 (L): CA 59.116 59.116 58.541 0.575 RESID 136 (L): CB 41.007 41.007 41.490 -0.483 RESID 137 (K): N 117.225 117.225 117.316 -0.091 RESID 137 (K): HA 3.863 3.863 3.805 0.058 RESID 137 (K): CA 60.455 60.455 59.338 1.117 RESID 137 (K): CB 31.203 31.203 31.223 -0.020 RESID 138 (Q): N 118.718 118.718 119.142 -0.424 RESID 138 (Q): HA 4.052 4.052 4.145 -0.093 RESID 138 (Q): CA 57.875 57.875 58.561 -0.686 RESID 138 (Q): CB 28.235 28.235 28.145 0.090 RESID 139 (T): N 117.970 117.970 116.975 0.995 RESID 139 (T): HA 4.532 4.532 4.066 0.466 RESID 139 (T): CA 68.145 68.145 66.967 1.178 RESID 139 (T): CB 68.103 68.103 68.326 -0.223 RESID 140 (I): N 120.391 120.391 122.529 -2.138 RESID 140 (I): HA 3.727 3.727 3.940 -0.213 RESID 140 (I): CA 65.256 65.256 64.849 0.407 RESID 140 (I): CB 38.113 38.113 37.513 0.600 RESID 141 (Q): N 118.917 118.917 118.561 0.356 RESID 141 (Q): HA 4.015 4.015 3.897 0.118 RESID 141 (Q): CA 58.371 58.371 59.018 -0.647 RESID 141 (Q): CB 27.347 27.347 28.135 -0.788 RESID 142 (N): N 119.936 119.936 118.309 1.627 RESID 142 (N): HA 4.515 4.515 4.555 -0.040 RESID 142 (N): CA 55.799 55.799 56.090 -0.291 RESID 142 (N): CB 37.630 37.630 38.424 -0.794 RESID 143 (V): N 123.195 123.195 118.755 4.440 RESID 143 (V): HA 2.716 2.716 3.106 -0.390 RESID 143 (V): CA 66.497 66.497 66.088 0.409 RESID 143 (V): CB 30.989 30.989 30.623 0.366 RESID 144 (K): N 120.348 120.348 118.038 2.310 RESID 144 (K): HA 3.881 3.881 4.010 -0.129 RESID 144 (K): CA 60.123 60.123 59.261 0.862 RESID 144 (K): CB 31.882 31.882 32.204 -0.322 RESID 145 (E): N 119.220 119.220 118.768 0.452 RESID 145 (E): HA 4.183 4.183 4.099 0.084 RESID 145 (E): CA 59.178 59.178 59.138 0.040 RESID 145 (E): CB 29.071 29.071 29.733 -0.662 RESID 146 (E): N 121.420 121.420 119.443 1.977 RESID 146 (E): HA 4.277 4.277 4.122 0.155 RESID 146 (E): CA 59.118 59.118 58.849 0.269 RESID 146 (E): CB 28.342 28.342 29.236 -0.894 RESID 147 (N): N 119.197 119.197 117.321 1.876 RESID 147 (N): HA 4.568 4.568 4.651 -0.083 RESID 147 (N): CA 54.151 54.151 55.158 -1.007 RESID 147 (N): CB 37.373 37.373 37.966 -0.593 RESID 148 (A): N 123.672 123.672 122.973 0.699 RESID 148 (A): HA 4.123 4.123 4.353 -0.230 RESID 148 (A): CA 55.133 55.133 54.934 0.198 RESID 148 (A): CB 17.607 17.607 18.525 -0.918 RESID 149 (A): N 119.979 119.979 121.937 -1.958 RESID 149 (A): HA 4.261 4.261 4.053 0.208 RESID 149 (A): CA 54.645 54.645 54.834 -0.189 RESID 149 (A): CB 17.738 17.738 18.289 -0.551 RESID 150 (F): N 119.592 119.592 119.051 0.541 RESID 150 (F): HA 4.224 4.224 4.092 0.132 RESID 150 (F): CA 61.008 61.008 61.984 -0.976 RESID 150 (F): CB 39.062 39.062 39.486 -0.424 RESID 151 (K): N 116.869 116.869 118.832 -1.963 RESID 151 (K): HA 3.906 3.906 4.207 -0.301 RESID 151 (K): CA 58.770 58.770 58.862 -0.092 RESID 151 (K): CB 32.741 32.741 31.864 0.877 RESID 152 (E): N 115.868 115.868 119.304 -3.436 RESID 152 (E): HA 4.053 4.053 4.130 -0.077 RESID 152 (E): CA 58.656 58.656 58.877 -0.221 RESID 152 (E): CB 29.753 29.753 29.454 0.299 RESID 153 (I): N 110.437 110.437 116.988 -6.551 RESID 153 (I): HA 4.176 4.176 4.035 0.141 RESID 153 (I): CA 61.034 61.034 61.930 -0.896 RESID 153 (I): CB 39.272 39.272 39.321 -0.049 RESID 154 (H): N 117.779 117.779 117.308 0.471 RESID 154 (H): HA 5.174 5.174 4.886 0.288 RESID 154 (H): CA 51.616 51.616 52.394 -0.778 RESID 154 (H): CB 28.547 28.547 29.501 -0.954 N HA C CA CB H RESID 4 (E): 0.493 -0.101 ----- 0.696 -0.295 ----- RESID 5 (L): -0.882 -0.125 ----- 0.223 -0.496 ----- RESID 6 (T): -0.607 -0.075 ----- -0.188 0.837 ----- RESID 7 (T): -1.739 0.610 ----- -1.587 0.728 ----- RESID 8 (Q): 2.360 ----- ----- -0.574 ----- ----- RESID 9 (D): 0.420 0.047 ----- -0.161 0.445 ----- RESID 10 (G): 1.242 ----- ----- 0.073 ----- ----- RESID 11 (E): -0.154 -0.103 ----- -0.262 1.647 ----- RESID 12 (D): 1.348 0.205 ----- 0.209 0.812 ----- RESID 13 (F): 5.275 0.066 ----- 2.828 0.996 ----- RESID 14 (K): -2.326 -0.356 ----- 0.900 -0.021 ----- RESID 15 (S): -0.342 0.005 ----- -0.941 -0.269 ----- RESID 16 (F): 1.814 -0.193 ----- 0.401 -1.415 ----- RESID 17 (L): -0.101 -0.434 ----- -0.992 0.006 ----- RESID 18 (D): -1.446 -0.034 ----- -1.018 -0.136 ----- RESID 19 (K): 0.340 -0.239 ----- -0.324 -0.498 ----- RESID 20 (F): 0.020 -0.235 ----- 1.864 1.962 ----- RESID 21 (T): -9.193 0.547 ----- -1.870 ----- ----- RESID 22 (S): -5.293 -0.167 ----- 0.592 1.401 ----- RESID 23 (S): -2.924 -0.028 ----- -2.949 -1.580 ----- RESID 24 (A): 4.520 -0.486 ----- 0.702 0.173 ----- RESID 25 (A): -3.970 -0.073 ----- 0.419 0.081 ----- RESID 26 (F): 0.602 -0.368 ----- 1.382 -0.149 ----- RESID 27 (Q): 0.177 -0.615 ----- 0.337 -1.460 ----- RESID 28 (Y): -3.567 0.308 ----- 2.434 0.324 ----- RESID 29 (T): -4.715 0.141 ----- 2.666 1.701 ----- RESID 30 (R): -1.954 0.577 ----- -1.905 4.793 ----- RESID 31 (V): -0.549 -0.581 ----- 0.456 -2.554 ----- RESID 32 (K): 0.319 -0.497 ----- -1.982 -2.934 ----- RESID 33 (F): 0.533 -0.348 ----- 1.273 -0.390 ----- RESID 34 (P): ----- 1.027 ----- -0.630 0.898 ----- RESID 35 (L): 1.700 -0.289 ----- 0.699 -1.569 ----- RESID 36 (K): -2.345 -0.351 ----- 2.902 -0.244 ----- RESID 37 (T): -0.715 0.008 ----- 0.581 ----- ----- RESID 38 (P): ----- 0.383 ----- -0.753 -0.103 ----- RESID 39 (I): -0.368 -0.038 ----- -0.853 ----- ----- RESID 40 (T): 0.297 -0.221 ----- 0.645 -0.800 ----- RESID 41 (L): 5.373 0.454 ----- 0.188 1.155 ----- RESID 42 (L): -0.196 0.069 ----- 0.229 2.050 ----- RESID 43 (A): -4.959 0.262 ----- -1.371 0.647 ----- RESID 44 (D): 0.483 0.038 ----- -0.540 -0.699 ----- RESID 45 (D): -3.094 -0.024 ----- -0.641 -0.861 ----- RESID 46 (G): -0.552 ----- ----- 0.418 ----- ----- RESID 47 (E): -0.522 -0.078 ----- 1.502 3.001 ----- RESID 48 (T): 1.644 -0.220 ----- 0.584 -1.906 ----- RESID 49 (E): -3.413 0.447 ----- -1.557 0.809 ----- RESID 50 (K): -3.646 -0.178 ----- -0.497 -0.176 ----- RESID 51 (T): -4.680 0.354 ----- -3.170 1.633 ----- RESID 52 (F): -1.119 0.147 ----- -1.272 -1.711 ----- RESID 53 (P): ----- 0.215 ----- 0.173 1.044 ----- RESID 54 (F): 6.577 0.080 ----- 0.111 0.432 ----- RESID 55 (T): -1.461 -0.280 ----- -0.458 -1.151 ----- RESID 56 (K): -1.803 -1.604 ----- 0.021 1.249 ----- RESID 57 (E): 1.206 0.097 ----- -1.349 -3.012 ----- RESID 58 (K): -2.187 -0.340 ----- 0.405 0.208 ----- RESID 59 (W): -6.896 -0.067 ----- 0.631 1.785 ----- RESID 60 (P): ----- -0.192 ----- -2.583 -2.561 ----- RESID 61 (L): -0.450 -0.234 ----- 0.150 -0.144 ----- RESID 62 (L): -2.029 -0.017 ----- -0.470 1.879 ----- RESID 63 (D): -3.715 -0.196 ----- -2.332 -0.703 ----- RESID 64 (S): -2.541 -0.418 ----- -0.429 -1.133 ----- RESID 65 (E): -0.045 -0.219 ----- -0.863 -0.541 ----- RESID 66 (T): 3.321 -0.371 ----- 1.818 -0.428 ----- RESID 67 (M): -9.054 -0.040 ----- -3.167 -2.164 ----- RESID 68 (K): -2.967 -0.220 ----- 0.134 -0.339 ----- RESID 69 (E): -3.583 -0.033 ----- -1.105 0.319 ----- RESID 70 (E): -1.951 0.046 ----- 0.485 0.653 ----- RESID 71 (R): 2.036 0.255 ----- 0.232 -1.428 ----- RESID 72 (I): -0.657 0.113 ----- -0.756 1.189 ----- RESID 73 (T): -0.561 0.271 ----- -0.859 -0.676 ----- RESID 74 (Q): -1.457 -0.078 ----- 0.227 -2.014 ----- RESID 75 (E): 3.923 -0.397 ----- 1.842 -0.931 ----- RESID 76 (E): -2.855 -0.314 ----- 0.444 -1.606 ----- RESID 77 (G): -1.606 ----- ----- 0.123 ----- ----- RESID 78 (G): 0.945 ----- ----- -0.848 ----- ----- RESID 79 (I): -0.516 -0.149 ----- -0.341 0.554 ----- RESID 80 (Y): 0.690 -0.131 ----- -0.597 1.260 ----- RESID 81 (V): 0.758 0.274 ----- -0.343 -0.677 ----- RESID 82 (S): -3.225 0.652 ----- -2.706 1.567 ----- RESID 83 (K): -4.326 0.473 ----- 0.591 -1.355 ----- RESID 84 (F): 0.381 0.460 ----- 0.671 -1.557 ----- RESID 85 (T): 7.084 -0.280 ----- 0.282 -1.985 ----- RESID 86 (L): -0.790 -0.171 ----- 0.625 -0.226 ----- RESID 87 (N): 7.312 0.462 ----- -0.879 -0.084 ----- RESID 88 (E): -0.650 0.463 ----- -1.178 0.279 ----- RESID 89 (P): ----- -0.062 ----- 0.843 0.285 ----- RESID 90 (K): -7.983 -0.086 ----- -0.917 -0.443 ----- RESID 91 (H): 2.096 0.939 ----- -1.319 0.464 ----- RESID 92 (K): -5.552 0.530 ----- -1.037 2.431 ----- RESID 93 (I): -4.407 0.869 ----- 0.299 3.290 ----- RESID 94 (F): -0.554 0.135 ----- -0.837 ----- ----- RESID 95 (E): -2.468 0.138 ----- 0.484 1.296 ----- RESID 96 (A): 1.873 0.803 ----- -1.096 1.859 ----- RESID 97 (G): -0.849 ----- ----- 0.974 ----- ----- RESID 98 (Y): -0.811 0.121 ----- 0.603 -0.923 ----- RESID 99 (E): 2.257 -0.156 ----- 0.424 -0.086 ----- RESID 100 (E): 0.682 -0.360 ----- 0.983 -3.471 ----- RESID 101 (S): -1.841 0.220 ----- -1.378 0.172 ----- RESID 102 (E): -1.706 -0.031 ----- -0.162 0.130 ----- RESID 103 (V): 1.236 0.065 ----- 0.261 0.078 ----- RESID 104 (D): 1.641 -0.068 ----- 0.272 -1.192 ----- RESID 105 (L): 0.418 0.314 ----- -0.698 0.564 ----- RESID 106 (R): 0.143 0.855 ----- 0.103 0.670 ----- RESID 107 (V): 7.069 -0.047 ----- 2.426 0.001 ----- RESID 108 (E): 7.069 0.211 ----- -0.484 -1.954 ----- RESID 109 (F): 2.228 0.653 ----- 0.172 2.299 ----- RESID 110 (E): -0.593 -0.289 ----- 1.133 2.533 ----- RESID 111 (L): 3.799 0.322 ----- -1.359 -0.849 ----- RESID 112 (Q): 1.169 0.075 ----- 1.651 -1.088 ----- RESID 113 (A): -3.235 0.138 ----- 0.223 -0.155 ----- RESID 114 (D): -3.437 0.003 ----- -1.592 -1.853 ----- RESID 115 (G): 0.684 ----- ----- 0.752 ----- ----- RESID 116 (K): -1.938 -0.200 ----- -1.261 1.458 ----- RESID 117 (W): -4.307 ----- ----- -0.713 ----- ----- RESID 118 (Y): -8.105 0.627 ----- -1.091 1.859 ----- RESID 119 (V): -3.977 0.055 ----- -2.066 ----- ----- RESID 120 (V): -2.643 0.100 ----- -1.490 -0.209 ----- RESID 121 (D): -1.788 0.314 ----- -0.098 -0.695 ----- RESID 122 (C): -2.960 0.845 ----- -1.480 2.991 ----- RESID 123 (Y): -0.504 0.092 ----- -0.302 -1.185 ----- RESID 124 (T): 3.379 0.321 ----- -3.043 -2.530 ----- RESID 125 (G): 1.941 ----- ----- -0.096 ----- ----- RESID 126 (W): -1.005 0.041 ----- 1.312 0.540 ----- RESID 127 (Y): 0.814 0.277 ----- -3.098 1.325 ----- RESID 128 (G): -2.869 ----- ----- 1.518 ----- ----- RESID 129 (Y): -2.832 0.080 ----- 1.119 1.967 ----- RESID 130 (D): -4.241 -0.337 ----- -1.867 -3.652 ----- RESID 131 (L): 3.388 -0.437 ----- 1.869 -1.267 ----- RESID 132 (P): ----- -0.082 ----- 65.294 -0.867 ----- RESID 133 (I): 4.021 0.178 ----- 1.183 -0.051 ----- RESID 134 (G): -0.295 ----- ----- -0.126 ----- ----- RESID 135 (E): -4.158 0.466 ----- -2.283 1.357 ----- RESID 136 (L): 2.656 0.029 ----- 0.575 -0.483 ----- RESID 137 (K): -0.091 0.058 ----- 1.117 -0.020 ----- RESID 138 (Q): -0.424 -0.093 ----- -0.686 0.090 ----- RESID 139 (T): 0.995 0.466 ----- 1.178 -0.223 ----- RESID 140 (I): -2.138 -0.213 ----- 0.407 0.600 ----- RESID 141 (Q): 0.356 0.118 ----- -0.647 -0.788 ----- RESID 142 (N): 1.627 -0.040 ----- -0.291 -0.794 ----- RESID 143 (V): 4.440 -0.390 ----- 0.409 0.366 ----- RESID 144 (K): 2.310 -0.129 ----- 0.862 -0.322 ----- RESID 145 (E): 0.452 0.084 ----- 0.040 -0.662 ----- RESID 146 (E): 1.977 0.155 ----- 0.269 -0.894 ----- RESID 147 (N): 1.876 -0.083 ----- -1.007 -0.593 ----- RESID 148 (A): 0.699 -0.230 ----- 0.198 -0.918 ----- RESID 149 (A): -1.958 0.208 ----- -0.189 -0.551 ----- RESID 150 (F): 0.541 0.132 ----- -0.976 -0.424 ----- RESID 151 (K): -1.963 -0.301 ----- -0.092 0.877 ----- RESID 152 (E): -3.436 -0.077 ----- -0.221 0.299 ----- RESID 153 (I): -6.551 0.141 ----- -0.896 -0.049 ----- RESID 154 (H): 0.471 0.288 ----- -0.778 -0.954 ----- DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 146 Average Difference: 0.600 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 150 Average Difference: -0.042 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.431 ppm Count: 152 Average Difference: -0.263 +/- 5.443 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 136 Average Difference: 0.056 +/- 1.390 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 3 (S): N 114.847 114.847 115.662 -0.815 RESID 3 (S): HA 4.463 4.463 4.359 0.103 RESID 3 (S): CA 58.340 58.340 59.118 -0.778 RESID 3 (S): CB 63.457 63.457 63.833 -0.376 RESID 4 (E): N 121.498 121.498 122.871 -1.373 RESID 4 (E): HA 4.332 4.332 4.548 -0.216 RESID 4 (E): CA 56.443 56.443 55.748 0.695 RESID 4 (E): CB 29.966 29.966 30.992 -1.026 RESID 5 (L): N 121.589 121.589 123.518 -1.929 RESID 5 (L): HA 4.437 4.437 4.418 0.019 RESID 5 (L): CA 55.019 55.019 55.052 -0.033 RESID 5 (L): CB 42.243 42.243 42.783 -0.540 RESID 6 (T): N 113.708 113.708 115.775 -2.067 RESID 6 (T): HA 4.470 4.470 4.602 -0.132 RESID 6 (T): CA 61.409 61.409 61.852 -0.443 RESID 6 (T): CB 69.544 69.544 70.609 -1.065 RESID 7 (T): N 114.945 114.945 115.857 -0.912 RESID 7 (T): HA 4.415 4.415 4.423 -0.008 RESID 7 (T): CA 61.435 61.435 62.981 -1.546 RESID 7 (T): CB 69.506 69.506 69.167 0.339 RESID 8 (Q): N 121.368 121.368 123.875 -2.507 RESID 8 (Q): CA 55.684 55.684 55.649 0.035 RESID 9 (D): N 120.595 120.595 120.554 0.041 RESID 9 (D): HA 4.647 4.647 4.813 -0.166 RESID 9 (D): CA 54.115 54.115 53.888 0.227 RESID 9 (D): CB 41.328 41.328 41.471 -0.143 RESID 10 (G): N 106.984 106.984 106.248 0.736 RESID 10 (G): CA 44.495 44.495 44.527 -0.032 RESID 11 (E): N 120.879 120.879 120.078 0.801 RESID 11 (E): HA 4.189 4.189 4.313 -0.124 RESID 11 (E): CA 56.510 56.510 56.609 -0.099 RESID 11 (E): CB 33.069 33.069 31.243 1.826 RESID 12 (D): N 126.686 126.686 123.017 3.669 RESID 12 (D): HA 4.750 4.750 4.515 0.235 RESID 12 (D): CA 54.347 54.347 53.720 0.627 RESID 12 (D): CB 42.771 42.771 41.326 1.445 RESID 13 (F): N 128.055 128.055 123.288 4.767 RESID 13 (F): HA 3.412 3.412 3.558 -0.146 RESID 13 (F): CA 62.551 62.551 59.985 2.566 RESID 13 (F): CB 38.833 38.833 38.355 0.478 RESID 14 (K): N 117.498 117.498 119.151 -1.653 RESID 14 (K): HA 3.581 3.581 3.664 -0.083 RESID 14 (K): CA 59.461 59.461 57.958 1.503 RESID 14 (K): CB 31.344 31.344 31.094 0.250 RESID 15 (S): N 113.775 113.775 114.919 -1.144 RESID 15 (S): HA 4.167 4.167 4.077 0.090 RESID 15 (S): CA 61.099 61.099 61.737 -0.638 RESID 15 (S): CB 62.428 62.428 62.608 -0.180 RESID 16 (F): N 122.292 122.292 119.764 2.528 RESID 16 (F): HA 4.290 4.290 4.159 0.131 RESID 16 (F): CA 59.773 59.773 59.828 -0.055 RESID 16 (F): CB 37.175 37.175 37.831 -0.656 RESID 17 (L): N 122.472 122.472 121.049 1.423 RESID 17 (L): HA 2.850 2.850 3.752 -0.902 RESID 17 (L): CA 56.619 56.619 57.258 -0.639 RESID 17 (L): CB 40.462 40.462 40.253 0.209 RESID 18 (D): N 117.331 117.331 119.735 -2.404 RESID 18 (D): HA 4.115 4.115 4.203 -0.088 RESID 18 (D): CA 56.395 56.395 57.894 -1.499 RESID 18 (D): CB 40.353 40.353 40.825 -0.472 RESID 19 (K): N 120.032 120.032 118.426 1.606 RESID 19 (K): HA 3.677 3.677 4.101 -0.424 RESID 19 (K): CA 59.067 59.067 58.285 0.782 RESID 19 (K): CB 31.936 31.936 32.169 -0.233 RESID 20 (F): N 119.607 119.607 119.630 -0.023 RESID 20 (F): HA 4.109 4.109 4.347 -0.238 RESID 20 (F): CA 62.090 62.090 60.719 1.371 RESID 20 (F): CB 40.469 40.469 39.374 1.095 RESID 21 (T): N 101.473 101.473 109.764 -8.291 RESID 21 (T): HA 4.259 4.259 3.948 0.311 RESID 21 (T): CA 61.774 61.774 64.094 -2.320 RESID 22 (S): N 111.453 111.453 115.002 -3.549 RESID 22 (S): HA 4.165 4.165 4.757 -0.592 RESID 22 (S): CA 58.215 58.215 58.146 0.069 RESID 22 (S): CB 64.570 64.570 64.002 0.568 RESID 23 (S): N 114.184 114.184 116.311 -2.127 RESID 23 (S): HA 4.764 4.764 4.750 0.014 RESID 23 (S): CA 55.669 55.669 58.199 -2.530 RESID 23 (S): CB 64.011 64.011 63.754 0.257 RESID 24 (A): N 133.370 133.370 129.079 4.291 RESID 24 (A): HA 3.956 3.956 3.966 -0.010 RESID 24 (A): CA 55.106 55.106 55.477 -0.371 RESID 24 (A): CB 19.835 19.835 19.085 0.750 RESID 25 (A): N 117.430 117.430 119.929 -2.499 RESID 25 (A): HA 4.317 4.317 4.438 -0.121 RESID 25 (A): CA 55.201 55.201 54.295 0.906 RESID 25 (A): CB 18.349 18.349 18.477 -0.128 RESID 26 (F): N 116.042 116.042 115.933 0.109 RESID 26 (F): HA 4.310 4.310 4.746 -0.436 RESID 26 (F): CA 60.759 60.759 59.123 1.636 RESID 26 (F): CB 39.310 39.310 40.259 -0.949 RESID 27 (Q): N 121.820 121.820 122.045 -0.225 RESID 27 (Q): HA 3.391 3.391 4.107 -0.716 RESID 27 (Q): CA 60.094 60.094 59.331 0.763 RESID 27 (Q): CB 27.457 27.457 28.615 -1.158 RESID 28 (Y): N 111.517 111.517 116.948 -5.431 RESID 28 (Y): HA 4.130 4.130 3.935 0.195 RESID 28 (Y): CA 62.357 62.357 60.381 1.976 RESID 28 (Y): CB 38.568 38.568 38.212 0.356 RESID 29 (T): N 106.324 106.324 109.497 -3.173 RESID 29 (T): HA 4.489 4.489 4.516 -0.027 RESID 29 (T): CA 63.765 63.765 62.850 0.915 RESID 29 (T): CB 69.568 69.568 68.553 1.015 RESID 30 (R): N 117.696 117.696 122.616 -4.920 RESID 30 (R): HA 4.701 4.701 4.405 0.296 RESID 30 (R): CA 52.760 52.760 54.597 -1.837 RESID 30 (R): CB 35.047 35.047 31.494 3.553 RESID 31 (V): N 119.395 119.395 118.867 0.528 RESID 31 (V): HA 4.230 4.230 4.835 -0.605 RESID 31 (V): CA 61.191 61.191 60.574 0.617 RESID 31 (V): CB 32.173 32.173 34.320 -2.147 RESID 32 (K): N 126.124 126.124 127.436 -1.312 RESID 32 (K): HA 4.184 4.184 4.360 -0.176 RESID 32 (K): CA 53.958 53.958 55.921 -1.963 RESID 32 (K): CB 31.112 31.112 33.555 -2.443 RESID 33 (F): N 119.303 119.303 118.487 0.816 RESID 33 (F): HA 4.514 4.514 4.885 -0.371 RESID 33 (F): CA 56.272 56.272 55.443 0.829 RESID 33 (F): CB 40.378 40.378 40.529 -0.151 RESID 34 (P): HA 4.968 4.968 2.334 2.634 RESID 34 (P): CA 61.633 61.633 61.916 -0.283 RESID 34 (P): CB 33.732 33.732 32.055 1.677 RESID 35 (L): N 120.016 120.016 117.425 2.591 RESID 35 (L): HA 4.222 4.222 4.593 -0.371 RESID 35 (L): CA 54.840 54.840 53.432 1.408 RESID 35 (L): CB 41.244 41.244 44.277 -3.033 RESID 36 (K): N 117.066 117.066 119.914 -2.848 RESID 36 (K): HA 3.975 3.975 4.251 -0.276 RESID 36 (K): CA 60.247 60.247 57.806 2.441 RESID 36 (K): CB 32.832 32.832 32.953 -0.120 RESID 37 (T): N 117.574 117.574 117.929 -0.355 RESID 37 (T): HA 4.797 4.797 4.840 -0.043 RESID 37 (T): CA 60.396 60.396 58.581 1.815 RESID 38 (P): HA 5.019 5.019 4.470 0.549 RESID 38 (P): CA 61.923 61.923 62.309 -0.386 RESID 38 (P): CB 32.631 32.631 32.803 -0.172 RESID 39 (I): N 119.949 119.949 119.528 0.421 RESID 39 (I): HA 4.239 4.239 4.145 0.094 RESID 39 (I): CA 62.133 62.133 62.818 -0.685 RESID 40 (T): N 123.962 123.962 124.402 -0.440 RESID 40 (T): HA 5.057 5.057 5.073 -0.016 RESID 40 (T): CA 62.262 62.262 61.739 0.523 RESID 40 (T): CB 69.891 69.891 70.016 -0.125 RESID 41 (L): N 125.633 125.633 124.604 1.029 RESID 41 (L): HA 5.102 5.102 4.865 0.237 RESID 41 (L): CA 52.638 52.638 53.143 -0.505 RESID 41 (L): CB 45.180 45.180 44.227 0.953 RESID 42 (L): N 120.788 120.788 122.847 -2.059 RESID 42 (L): HA 4.748 4.748 4.469 0.279 RESID 42 (L): CA 53.724 53.724 54.740 -1.016 RESID 42 (L): CB 44.384 44.384 42.093 2.291 RESID 43 (A): N 123.073 123.073 129.549 -6.476 RESID 43 (A): HA 4.430 4.430 4.238 0.192 RESID 43 (A): CA 51.288 51.288 52.318 -1.030 RESID 43 (A): CB 20.014 20.014 19.483 0.531 RESID 44 (D): N 118.196 118.196 118.558 -0.362 RESID 44 (D): HA 4.426 4.426 4.387 0.039 RESID 44 (D): CA 56.028 56.028 56.797 -0.769 RESID 44 (D): CB 40.210 40.210 40.517 -0.307 RESID 45 (D): N 115.018 115.018 117.720 -2.702 RESID 45 (D): HA 4.469 4.469 4.584 -0.115 RESID 45 (D): CA 53.794 53.794 54.967 -1.173 RESID 45 (D): CB 39.864 39.864 41.299 -1.435 RESID 46 (G): N 107.499 107.499 105.753 1.746 RESID 46 (G): CA 45.914 45.914 44.992 0.922 RESID 47 (E): N 117.331 117.331 118.966 -1.635 RESID 47 (E): HA 4.531 4.531 4.458 0.073 RESID 47 (E): CA 56.938 56.938 56.404 0.534 RESID 47 (E): CB 33.133 33.133 30.638 2.495 RESID 48 (T): N 118.462 118.462 119.953 -1.491 RESID 48 (T): HA 4.243 4.243 4.217 0.026 RESID 48 (T): CA 62.834 62.834 63.072 -0.238 RESID 48 (T): CB 68.649 68.649 68.792 -0.143 RESID 49 (E): N 123.834 123.834 128.489 -4.655 RESID 49 (E): HA 4.945 4.945 4.711 0.234 RESID 49 (E): CA 55.358 55.358 57.157 -1.799 RESID 49 (E): CB 31.395 31.395 30.695 0.700 RESID 50 (K): N 122.868 122.868 124.402 -1.534 RESID 50 (K): HA 4.641 4.641 4.693 -0.052 RESID 50 (K): CA 54.111 54.111 54.893 -0.782 RESID 50 (K): CB 35.312 35.312 35.613 -0.301 RESID 51 (T): N 111.386 111.386 114.773 -3.387 RESID 51 (T): HA 5.619 5.619 5.508 0.111 RESID 51 (T): CA 58.980 58.980 61.249 -2.269 RESID 51 (T): CB 71.277 71.277 69.885 1.392 RESID 52 (F): N 120.631 120.631 120.253 0.378 RESID 52 (F): HA 4.963 4.963 4.937 0.026 RESID 52 (F): CA 54.129 54.129 55.428 -1.299 RESID 52 (F): CB 41.049 41.049 42.237 -1.188 RESID 53 (P): HA 4.448 4.448 4.681 -0.233 RESID 53 (P): CA 62.489 62.489 63.090 -0.601 RESID 53 (P): CB 32.240 32.240 32.332 -0.092 RESID 54 (F): N 128.034 128.034 124.841 3.193 RESID 54 (F): HA 4.828 4.828 4.580 0.248 RESID 54 (F): CA 55.509 55.509 56.522 -1.013 RESID 54 (F): CB 37.028 37.028 38.526 -1.498 RESID 55 (T): N 111.757 111.757 116.701 -4.944 RESID 55 (T): HA 4.413 4.413 4.338 0.075 RESID 55 (T): CA 60.578 60.578 60.062 0.516 RESID 55 (T): CB 69.447 69.447 70.781 -1.334 RESID 56 (K): N 118.734 118.734 120.401 -1.667 RESID 56 (K): HA 2.482 2.482 4.025 -1.543 RESID 56 (K): CA 59.381 59.381 60.097 -0.716 RESID 56 (K): CB 33.250 33.250 31.983 1.267 RESID 57 (E): N 119.675 119.675 117.199 2.476 RESID 57 (E): HA 4.269 4.269 4.068 0.201 RESID 57 (E): CA 57.152 57.152 58.798 -1.646 RESID 57 (E): CB 26.950 26.950 28.849 -1.899 RESID 58 (K): N 114.700 114.700 115.745 -1.045 RESID 58 (K): HA 4.312 4.312 4.473 -0.161 RESID 58 (K): CA 55.595 55.595 55.031 0.564 RESID 58 (K): CB 32.011 32.011 33.297 -1.286 RESID 59 (W): N 118.204 118.204 124.859 -6.655 RESID 59 (W): HA 5.099 5.099 4.429 0.670 RESID 59 (W): CA 55.577 55.577 55.211 0.366 RESID 59 (W): CB 32.037 32.037 28.919 3.118 RESID 60 (P): HA 4.263 4.263 4.394 -0.131 RESID 60 (P): CA 59.721 59.721 62.535 -2.814 RESID 60 (P): CB 29.849 29.849 31.955 -2.106 RESID 61 (L): N 123.758 123.758 122.670 1.088 RESID 61 (L): HA 3.639 3.639 4.202 -0.563 RESID 61 (L): CA 54.875 54.875 54.083 0.792 RESID 61 (L): CB 40.815 40.815 42.536 -1.721 RESID 62 (L): N 124.052 124.052 120.775 3.277 RESID 62 (L): HA 4.355 4.355 4.473 -0.118 RESID 62 (L): CA 53.992 53.992 53.252 0.741 RESID 62 (L): CB 44.686 44.686 43.929 0.757 RESID 63 (D): N 117.271 117.271 120.914 -3.643 RESID 63 (D): HA 5.033 5.033 4.805 0.228 RESID 63 (D): CA 51.101 51.101 53.157 -2.056 RESID 63 (D): CB 43.345 43.345 42.772 0.573 RESID 64 (S): N 112.856 112.856 114.164 -1.308 RESID 64 (S): HA 3.865 3.865 4.202 -0.337 RESID 64 (S): CA 60.910 60.910 60.599 0.311 RESID 64 (S): CB 62.378 62.378 62.900 -0.522 RESID 65 (E): N 120.070 120.070 119.701 0.369 RESID 65 (E): HA 4.018 4.018 4.086 -0.068 RESID 65 (E): CA 58.343 58.343 59.038 -0.695 RESID 65 (E): CB 28.887 28.887 29.193 -0.306 RESID 66 (T): N 115.852 115.852 113.895 1.957 RESID 66 (T): HA 3.991 3.991 3.918 0.073 RESID 66 (T): CA 65.804 65.804 64.262 1.542 RESID 66 (T): CB 68.451 68.451 68.784 -0.333 RESID 67 (M): N 113.585 113.585 118.683 -5.098 RESID 67 (M): HA 4.267 4.267 4.642 -0.375 RESID 67 (M): CA 52.135 52.135 54.155 -2.020 RESID 67 (M): CB 28.963 28.963 33.580 -4.617 RESID 68 (K): N 118.462 118.462 121.019 -2.557 RESID 68 (K): HA 4.370 4.370 4.610 -0.240 RESID 68 (K): CA 55.482 55.482 55.237 0.245 RESID 68 (K): CB 34.179 34.179 34.201 -0.022 RESID 69 (E): N 121.700 121.700 123.442 -1.742 RESID 69 (E): HA 4.524 4.524 4.974 -0.450 RESID 69 (E): CA 55.942 55.942 55.684 0.258 RESID 69 (E): CB 30.424 30.424 30.524 -0.100 RESID 70 (E): N 123.445 123.445 125.099 -1.654 RESID 70 (E): HA 4.697 4.697 4.618 0.079 RESID 70 (E): CA 55.473 55.473 55.005 0.468 RESID 70 (E): CB 33.162 33.162 33.209 -0.047 RESID 71 (R): N 122.150 122.150 124.478 -2.328 RESID 71 (R): HA 5.151 5.151 4.626 0.525 RESID 71 (R): CA 55.448 55.448 54.949 0.499 RESID 71 (R): CB 31.703 31.703 30.535 1.168 RESID 72 (I): N 125.686 125.686 126.169 -0.483 RESID 72 (I): HA 4.596 4.596 4.243 0.353 RESID 72 (I): CA 59.512 59.512 61.067 -1.555 RESID 72 (I): CB 41.095 41.095 39.302 1.793 RESID 73 (T): N 121.600 121.600 119.873 1.727 RESID 73 (T): HA 4.603 4.603 4.559 0.044 RESID 73 (T): CA 61.937 61.937 61.181 0.756 RESID 73 (T): CB 68.669 68.669 68.876 -0.207 RESID 74 (Q): N 124.607 124.607 127.950 -3.343 RESID 74 (Q): HA 4.581 4.581 4.688 -0.107 RESID 74 (Q): CA 54.689 54.689 54.417 0.272 RESID 74 (Q): CB 29.490 29.490 31.706 -2.216 RESID 75 (E): N 122.962 122.962 122.715 0.247 RESID 75 (E): HA 4.059 4.059 4.248 -0.189 RESID 75 (E): CA 58.845 58.845 57.958 0.887 RESID 75 (E): CB 29.573 29.573 29.700 -0.127 RESID 76 (E): N 115.466 115.466 118.070 -2.604 RESID 76 (E): HA 4.308 4.308 4.456 -0.148 RESID 76 (E): CA 56.777 56.777 56.347 0.430 RESID 76 (E): CB 29.072 29.072 29.738 -0.666 RESID 77 (G): N 106.771 106.771 106.632 0.139 RESID 77 (G): CA 45.014 45.014 44.825 0.189 RESID 78 (G): N 108.535 108.535 108.270 0.265 RESID 78 (G): CA 44.707 44.707 44.507 0.200 RESID 79 (I): N 121.066 121.066 122.174 -1.108 RESID 79 (I): HA 4.807 4.807 4.396 0.411 RESID 79 (I): CA 60.343 60.343 61.819 -1.476 RESID 79 (I): CB 39.220 39.220 37.567 1.653 RESID 80 (Y): N 130.709 130.709 130.314 0.395 RESID 80 (Y): HA 4.264 4.264 4.578 -0.314 RESID 80 (Y): CA 58.161 58.161 58.146 0.015 RESID 80 (Y): CB 40.621 40.621 38.626 1.996 RESID 81 (V): N 126.965 126.965 126.499 0.466 RESID 81 (V): HA 4.854 4.854 4.938 -0.084 RESID 81 (V): CA 60.457 60.457 59.904 0.553 RESID 81 (V): CB 35.004 35.004 35.590 -0.585 RESID 82 (S): N 120.914 120.914 123.260 -2.346 RESID 82 (S): HA 5.185 5.185 4.949 0.236 RESID 82 (S): CA 55.260 55.260 57.484 -2.224 RESID 82 (S): CB 64.785 64.785 63.948 0.837 RESID 83 (K): N 119.415 119.415 124.325 -4.910 RESID 83 (K): HA 4.778 4.778 4.126 0.652 RESID 83 (K): CA 54.759 54.759 54.150 0.609 RESID 83 (K): CB 35.514 35.514 36.808 -1.294 RESID 84 (F): N 119.220 119.220 118.536 0.684 RESID 84 (F): HA 5.441 5.441 4.634 0.807 RESID 84 (F): CA 58.414 58.414 57.682 0.732 RESID 84 (F): CB 37.523 37.523 38.583 -1.060 RESID 85 (T): N 119.257 119.257 116.065 3.192 RESID 85 (T): HA 4.057 4.057 4.544 -0.487 RESID 85 (T): CA 62.660 62.660 62.026 0.634 RESID 85 (T): CB 67.698 67.698 69.360 -1.662 RESID 86 (L): N 121.612 121.612 121.398 0.214 RESID 86 (L): HA 4.598 4.598 4.770 -0.172 RESID 86 (L): CA 55.245 55.245 54.745 0.500 RESID 86 (L): CB 44.657 44.657 45.130 -0.473 RESID 87 (N): N 127.684 127.684 122.086 5.598 RESID 87 (N): HA 5.011 5.011 4.829 0.182 RESID 87 (N): CA 51.299 51.299 53.102 -1.804 RESID 87 (N): CB 38.595 38.595 38.980 -0.385 RESID 88 (E): N 120.509 120.509 122.067 -1.558 RESID 88 (E): HA 4.857 4.857 4.833 0.024 RESID 88 (E): CA 54.382 54.382 53.617 0.765 RESID 88 (E): CB 29.808 29.808 30.782 -0.974 RESID 89 (P): HA 4.381 4.381 4.314 0.067 RESID 89 (P): CA 65.898 65.898 64.871 1.027 RESID 89 (P): CB 32.351 32.351 32.450 -0.099 RESID 90 (K): N 107.288 107.288 115.680 -8.392 RESID 90 (K): HA 4.684 4.684 4.557 0.127 RESID 90 (K): CA 54.979 54.979 55.365 -0.386 RESID 90 (K): CB 32.994 32.994 33.178 -0.184 RESID 91 (H): N 119.523 119.523 116.769 2.754 RESID 91 (H): HA 5.777 5.777 5.630 0.147 RESID 91 (H): CA 53.705 53.705 54.217 -0.512 RESID 91 (H): CB 32.194 32.194 33.187 -0.993 RESID 92 (K): N 122.527 122.527 121.830 0.697 RESID 92 (K): HA 5.129 5.129 4.709 0.420 RESID 92 (K): CA 54.291 54.291 55.426 -1.135 RESID 92 (K): CB 37.479 37.479 36.162 1.317 RESID 93 (I): N 121.564 121.564 121.627 -0.063 RESID 93 (I): HA 5.310 5.310 4.976 0.334 RESID 93 (I): CA 61.137 61.137 60.081 1.056 RESID 93 (I): CB 41.088 41.088 42.180 -1.092 RESID 94 (F): N 128.955 128.955 128.136 0.819 RESID 94 (F): HA 4.900 4.900 4.997 -0.097 RESID 94 (F): CA 55.843 55.843 55.981 -0.138 RESID 95 (E): N 124.809 124.809 127.720 -2.911 RESID 95 (E): HA 5.418 5.418 5.365 0.053 RESID 95 (E): CA 54.481 54.481 53.882 0.599 RESID 95 (E): CB 35.160 35.160 32.566 2.594 RESID 96 (A): N 123.759 123.759 125.969 -2.210 RESID 96 (A): HA 5.379 5.379 5.347 0.032 RESID 96 (A): CA 49.541 49.541 50.004 -0.463 RESID 96 (A): CB 23.830 23.830 22.692 1.138 RESID 97 (G): N 106.592 106.592 107.556 -0.964 RESID 97 (G): CA 45.435 45.435 45.430 0.005 RESID 98 (Y): N 119.250 119.250 119.829 -0.579 RESID 98 (Y): HA 4.818 4.818 4.768 0.050 RESID 98 (Y): CA 59.387 59.387 57.663 1.724 RESID 98 (Y): CB 38.122 38.122 38.487 -0.365 RESID 99 (E): N 123.080 123.080 125.826 -2.746 RESID 99 (E): HA 4.009 4.009 4.082 -0.074 RESID 99 (E): CA 58.409 58.409 58.614 -0.205 RESID 99 (E): CB 30.254 30.254 29.889 0.365 RESID 100 (E): N 116.459 116.459 115.487 0.972 RESID 100 (E): HA 4.036 4.036 4.517 -0.481 RESID 100 (E): CA 57.404 57.404 55.842 1.562 RESID 100 (E): CB 27.576 27.576 29.372 -1.796 RESID 101 (S): N 113.069 113.069 115.933 -2.864 RESID 101 (S): HA 4.839 4.839 4.600 0.239 RESID 101 (S): CA 56.024 56.024 57.451 -1.427 RESID 101 (S): CB 64.806 64.806 65.043 -0.237 RESID 102 (E): N 120.439 120.439 121.756 -1.317 RESID 102 (E): HA 4.389 4.389 4.397 -0.008 RESID 102 (E): CA 55.804 55.804 56.431 -0.627 RESID 102 (E): CB 29.985 29.985 30.238 -0.254 RESID 103 (V): N 118.899 118.899 116.960 1.939 RESID 103 (V): HA 4.086 4.086 4.068 0.018 RESID 103 (V): CA 62.699 62.699 61.303 1.396 RESID 103 (V): CB 32.261 32.261 32.755 -0.494 RESID 104 (D): N 120.965 120.965 119.171 1.794 RESID 104 (D): HA 5.003 5.003 5.011 -0.008 RESID 104 (D): CA 54.914 54.914 54.661 0.253 RESID 104 (D): CB 42.791 42.791 44.440 -1.649 RESID 105 (L): N 120.365 120.365 119.791 0.574 RESID 105 (L): HA 5.295 5.295 5.375 -0.081 RESID 105 (L): CA 54.431 54.431 54.685 -0.254 RESID 105 (L): CB 46.001 46.001 44.895 1.106 RESID 106 (R): N 126.289 126.289 125.823 0.466 RESID 106 (R): HA 5.825 5.825 5.375 0.450 RESID 106 (R): CA 54.672 54.672 53.904 0.768 RESID 106 (R): CB 33.920 33.920 33.702 0.218 RESID 107 (V): N 126.145 126.145 121.535 4.610 RESID 107 (V): HA 4.679 4.679 4.738 -0.059 RESID 107 (V): CA 61.671 61.671 60.672 0.999 RESID 107 (V): CB 35.350 35.350 36.161 -0.811 RESID 108 (E): N 127.093 127.093 124.648 2.445 RESID 108 (E): HA 5.267 5.267 4.974 0.293 RESID 108 (E): CA 54.761 54.761 54.525 0.236 RESID 108 (E): CB 32.567 32.567 33.473 -0.906 RESID 109 (F): N 124.592 124.592 125.845 -1.253 RESID 109 (F): HA 6.028 6.028 5.372 0.656 RESID 109 (F): CA 55.945 55.945 55.950 -0.005 RESID 109 (F): CB 43.099 43.099 40.814 2.285 RESID 110 (E): N 122.143 122.143 122.479 -0.336 RESID 110 (E): HA 5.193 5.193 5.166 0.027 RESID 110 (E): CA 55.443 55.443 54.355 1.087 RESID 110 (E): CB 35.816 35.816 34.428 1.388 RESID 111 (L): N 129.616 129.616 123.376 6.240 RESID 111 (L): HA 3.808 3.808 3.388 0.420 RESID 111 (L): CA 53.470 53.470 54.709 -1.239 RESID 111 (L): CB 40.400 40.400 41.548 -1.148 RESID 112 (Q): N 124.742 124.742 122.288 2.454 RESID 112 (Q): HA 4.439 4.439 4.472 -0.033 RESID 112 (Q): CA 55.802 55.802 53.739 2.063 RESID 112 (Q): CB 28.753 28.753 30.814 -2.061 RESID 113 (A): N 121.195 121.195 126.155 -4.960 RESID 113 (A): HA 4.048 4.048 3.928 0.120 RESID 113 (A): CA 54.518 54.518 54.581 -0.063 RESID 113 (A): CB 18.199 18.199 18.234 -0.035 RESID 114 (D): N 114.525 114.525 116.946 -2.421 RESID 114 (D): HA 4.399 4.399 4.449 -0.050 RESID 114 (D): CA 52.908 52.908 54.674 -1.766 RESID 114 (D): CB 39.058 39.058 40.739 -1.681 RESID 115 (G): N 107.526 107.526 106.599 0.927 RESID 115 (G): CA 45.784 45.784 44.947 0.838 RESID 116 (K): N 118.818 118.818 119.811 -0.993 RESID 116 (K): HA 4.450 4.450 4.763 -0.313 RESID 116 (K): CA 54.171 54.171 54.229 -0.058 RESID 116 (K): CB 35.039 35.039 35.448 -0.409 RESID 117 (W): N 118.939 118.939 121.219 -2.280 RESID 117 (W): CA 56.956 56.956 57.255 -0.299 RESID 118 (Y): N 112.644 112.644 117.256 -4.612 RESID 118 (Y): HA 5.277 5.277 4.921 0.356 RESID 118 (Y): CA 56.219 56.219 57.110 -0.891 RESID 118 (Y): CB 43.282 43.282 43.180 0.102 RESID 119 (V): N 119.842 119.842 122.314 -2.472 RESID 119 (V): HA 4.515 4.515 5.060 -0.545 RESID 119 (V): CA 62.442 62.442 61.415 1.027 RESID 120 (V): N 114.552 114.552 121.300 -6.748 RESID 120 (V): HA 4.738 4.738 4.666 0.072 RESID 120 (V): CA 59.595 59.595 60.549 -0.954 RESID 120 (V): CB 32.852 32.852 33.300 -0.448 RESID 121 (D): N 118.234 118.234 119.518 -1.284 RESID 121 (D): HA 5.263 5.263 4.924 0.339 RESID 121 (D): CA 53.663 53.663 54.411 -0.748 RESID 121 (D): CB 43.887 43.887 44.228 -0.341 RESID 122 (C): N 121.036 121.036 125.028 -3.992 RESID 122 (C): HA 5.571 5.571 5.050 0.521 RESID 122 (C): CA 57.052 57.052 58.232 -1.180 RESID 122 (C): CB 30.834 30.834 28.582 2.252 RESID 123 (Y): N 127.672 127.672 127.899 -0.227 RESID 123 (Y): HA 5.010 5.010 4.628 0.382 RESID 123 (Y): CA 57.169 57.169 57.596 -0.427 RESID 123 (Y): CB 41.408 41.408 41.376 0.032 RESID 124 (T): N 120.833 120.833 121.431 -0.598 RESID 124 (T): HA 4.987 4.987 5.003 -0.016 RESID 124 (T): CA 57.153 57.153 59.692 -2.539 RESID 124 (T): CB 68.607 68.607 71.302 -2.695 RESID 125 (G): N 114.347 114.347 112.982 1.365 RESID 125 (G): CA 46.328 46.328 47.064 -0.736 RESID 126 (W): N 119.918 119.918 122.049 -2.131 RESID 126 (W): HA 4.070 4.070 4.122 -0.052 RESID 126 (W): CA 60.564 60.564 59.119 1.445 RESID 126 (W): CB 29.639 29.639 29.597 0.042 RESID 127 (Y): N 113.911 113.911 112.345 1.566 RESID 127 (Y): HA 4.994 4.994 4.738 0.256 RESID 127 (Y): CA 53.384 53.384 57.635 -4.251 RESID 127 (Y): CB 38.584 38.584 39.121 -0.537 RESID 128 (G): N 105.181 105.181 107.350 -2.169 RESID 128 (G): CA 45.189 45.189 44.659 0.530 RESID 129 (Y): N 116.588 116.588 121.501 -4.913 RESID 129 (Y): HA 4.664 4.664 4.214 0.450 RESID 129 (Y): CA 59.565 59.565 58.606 0.959 RESID 129 (Y): CB 38.853 38.853 36.056 2.797 RESID 130 (D): N 115.195 115.195 120.432 -5.237 RESID 130 (D): HA 4.385 4.385 4.652 -0.267 RESID 130 (D): CA 53.130 53.130 54.594 -1.464 RESID 130 (D): CB 38.685 38.685 42.362 -3.677 RESID 131 (L): N 124.887 124.887 121.639 3.248 RESID 131 (L): HA 4.481 4.481 4.806 -0.325 RESID 131 (L): CA 53.605 53.605 52.043 1.562 RESID 131 (L): CB 42.441 42.441 45.010 -2.569 RESID 132 (P): HA 4.683 4.683 4.739 -0.056 RESID 132 (P): CA 127.065 127.065 61.773 65.292 RESID 132 (P): CB 32.327 32.327 33.116 -0.789 RESID 133 (I): N 123.765 123.765 119.708 4.057 RESID 133 (I): HA 3.729 3.729 3.588 0.141 RESID 133 (I): CA 64.860 64.860 63.615 1.245 RESID 133 (I): CB 38.063 38.063 38.077 -0.014 RESID 134 (G): N 107.030 107.030 105.745 1.285 RESID 134 (G): CA 45.976 45.976 46.044 -0.067 RESID 135 (E): N 116.566 116.566 122.497 -5.931 RESID 135 (E): HA 4.664 4.664 4.362 0.302 RESID 135 (E): CA 55.414 55.414 56.582 -1.168 RESID 135 (E): CB 30.195 30.195 29.196 0.999 RESID 136 (L): N 124.239 124.239 121.843 2.396 RESID 136 (L): HA 4.044 4.044 3.963 0.081 RESID 136 (L): CA 59.116 59.116 57.783 1.333 RESID 136 (L): CB 41.007 41.007 41.640 -0.633 RESID 137 (K): N 117.225 117.225 117.813 -0.588 RESID 137 (K): HA 3.863 3.863 3.808 0.055 RESID 137 (K): CA 60.455 60.455 59.784 0.671 RESID 137 (K): CB 31.203 31.203 31.937 -0.734 RESID 138 (Q): N 118.718 118.718 118.015 0.703 RESID 138 (Q): HA 4.052 4.052 4.034 0.018 RESID 138 (Q): CA 57.875 57.875 58.787 -0.912 RESID 138 (Q): CB 28.235 28.235 28.001 0.234 RESID 139 (T): N 117.970 117.970 116.845 1.125 RESID 139 (T): HA 4.532 4.532 3.906 0.626 RESID 139 (T): CA 68.145 68.145 66.890 1.255 RESID 139 (T): CB 68.103 68.103 68.101 0.002 RESID 140 (I): N 120.391 120.391 120.735 -0.344 RESID 140 (I): HA 3.727 3.727 3.942 -0.215 RESID 140 (I): CA 65.256 65.256 64.259 0.997 RESID 140 (I): CB 38.113 38.113 37.662 0.451 RESID 141 (Q): N 118.917 118.917 119.293 -0.376 RESID 141 (Q): HA 4.015 4.015 3.974 0.041 RESID 141 (Q): CA 58.371 58.371 58.837 -0.466 RESID 141 (Q): CB 27.347 27.347 28.149 -0.802 RESID 142 (N): N 119.936 119.936 118.692 1.244 RESID 142 (N): HA 4.515 4.515 4.511 0.004 RESID 142 (N): CA 55.799 55.799 55.751 0.048 RESID 142 (N): CB 37.630 37.630 38.238 -0.608 RESID 143 (V): N 123.195 123.195 119.458 3.737 RESID 143 (V): HA 2.716 2.716 3.393 -0.677 RESID 143 (V): CA 66.497 66.497 66.709 -0.212 RESID 143 (V): CB 30.989 30.989 31.198 -0.209 RESID 144 (K): N 120.348 120.348 118.543 1.805 RESID 144 (K): HA 3.881 3.881 3.964 -0.083 RESID 144 (K): CA 60.123 60.123 59.616 0.507 RESID 144 (K): CB 31.882 31.882 32.103 -0.221 RESID 145 (E): N 119.220 119.220 118.969 0.251 RESID 145 (E): HA 4.183 4.183 4.116 0.067 RESID 145 (E): CA 59.178 59.178 59.256 -0.078 RESID 145 (E): CB 29.071 29.071 29.686 -0.616 RESID 146 (E): N 121.420 121.420 120.352 1.068 RESID 146 (E): HA 4.277 4.277 4.068 0.209 RESID 146 (E): CA 59.118 59.118 59.689 -0.571 RESID 146 (E): CB 28.342 28.342 29.563 -1.221 RESID 147 (N): N 119.197 119.197 116.842 2.355 RESID 147 (N): HA 4.568 4.568 4.664 -0.096 RESID 147 (N): CA 54.151 54.151 55.502 -1.351 RESID 147 (N): CB 37.373 37.373 37.958 -0.585 RESID 148 (A): N 123.672 123.672 123.385 0.287 RESID 148 (A): HA 4.123 4.123 4.315 -0.192 RESID 148 (A): CA 55.133 55.133 54.532 0.601 RESID 148 (A): CB 17.607 17.607 18.847 -1.240 RESID 149 (A): N 119.979 119.979 122.415 -2.436 RESID 149 (A): HA 4.261 4.261 4.036 0.225 RESID 149 (A): CA 54.645 54.645 54.948 -0.303 RESID 149 (A): CB 17.738 17.738 18.257 -0.519 RESID 150 (F): N 119.592 119.592 119.025 0.567 RESID 150 (F): HA 4.224 4.224 4.161 0.063 RESID 150 (F): CA 61.008 61.008 62.038 -1.030 RESID 150 (F): CB 39.062 39.062 39.393 -0.331 RESID 151 (K): N 116.869 116.869 118.272 -1.403 RESID 151 (K): HA 3.906 3.906 4.217 -0.311 RESID 151 (K): CA 58.770 58.770 59.065 -0.295 RESID 151 (K): CB 32.741 32.741 32.032 0.709 RESID 152 (E): N 115.868 115.868 119.001 -3.133 RESID 152 (E): HA 4.053 4.053 4.178 -0.125 RESID 152 (E): CA 58.656 58.656 58.427 0.229 RESID 152 (E): CB 29.753 29.753 30.203 -0.450 RESID 153 (I): N 110.437 110.437 118.476 -8.039 RESID 153 (I): HA 4.176 4.176 3.698 0.478 RESID 153 (I): CA 61.034 61.034 63.122 -2.088 RESID 153 (I): CB 39.272 39.272 38.583 0.689 RESID 154 (H): N 117.779 117.779 112.002 5.777 RESID 154 (H): HA 5.174 5.174 4.865 0.309 RESID 154 (H): CA 51.616 51.616 51.917 -0.301 RESID 154 (H): CB 28.547 28.547 27.890 0.657 N HA C CA CB H RESID 4 (E): -1.373 -0.216 ----- 0.695 -1.026 ----- RESID 5 (L): -1.929 0.019 ----- -0.033 -0.540 ----- RESID 6 (T): -2.067 -0.132 ----- -0.443 -1.065 ----- RESID 7 (T): -0.912 -0.008 ----- -1.546 0.339 ----- RESID 8 (Q): -2.507 ----- ----- 0.035 ----- ----- RESID 9 (D): 0.041 -0.166 ----- 0.227 -0.143 ----- RESID 10 (G): 0.736 ----- ----- -0.032 ----- ----- RESID 11 (E): 0.801 -0.124 ----- -0.099 1.826 ----- RESID 12 (D): 3.669 0.235 ----- 0.627 1.445 ----- RESID 13 (F): 4.767 -0.146 ----- 2.566 0.478 ----- RESID 14 (K): -1.653 -0.083 ----- 1.503 0.250 ----- RESID 15 (S): -1.144 0.090 ----- -0.638 -0.180 ----- RESID 16 (F): 2.528 0.131 ----- -0.055 -0.656 ----- RESID 17 (L): 1.423 -0.902 ----- -0.639 0.209 ----- RESID 18 (D): -2.404 -0.088 ----- -1.499 -0.472 ----- RESID 19 (K): 1.606 -0.424 ----- 0.782 -0.233 ----- RESID 20 (F): -0.023 -0.238 ----- 1.371 1.095 ----- RESID 21 (T): -8.291 0.311 ----- -2.320 ----- ----- RESID 22 (S): -3.549 -0.592 ----- 0.069 0.568 ----- RESID 23 (S): -2.127 0.014 ----- -2.530 0.257 ----- RESID 24 (A): 4.291 -0.010 ----- -0.371 0.750 ----- RESID 25 (A): -2.499 -0.121 ----- 0.906 -0.128 ----- RESID 26 (F): 0.109 -0.436 ----- 1.636 -0.949 ----- RESID 27 (Q): -0.225 -0.716 ----- 0.763 -1.158 ----- RESID 28 (Y): -5.431 0.195 ----- 1.976 0.356 ----- RESID 29 (T): -3.173 -0.027 ----- 0.915 1.015 ----- RESID 30 (R): -4.920 0.296 ----- -1.837 3.553 ----- RESID 31 (V): 0.528 -0.605 ----- 0.617 -2.147 ----- RESID 32 (K): -1.312 -0.176 ----- -1.963 -2.443 ----- RESID 33 (F): 0.816 -0.371 ----- 0.829 -0.151 ----- RESID 34 (P): ----- 2.634 ----- -0.283 1.677 ----- RESID 35 (L): 2.591 -0.371 ----- 1.408 -3.033 ----- RESID 36 (K): -2.848 -0.276 ----- 2.441 -0.120 ----- RESID 37 (T): -0.355 -0.043 ----- 1.815 ----- ----- RESID 38 (P): ----- 0.549 ----- -0.386 -0.172 ----- RESID 39 (I): 0.421 0.094 ----- -0.685 ----- ----- RESID 40 (T): -0.440 -0.016 ----- 0.523 -0.125 ----- RESID 41 (L): 1.029 0.237 ----- -0.505 0.953 ----- RESID 42 (L): -2.059 0.279 ----- -1.016 2.291 ----- RESID 43 (A): -6.476 0.192 ----- -1.030 0.531 ----- RESID 44 (D): -0.362 0.039 ----- -0.769 -0.307 ----- RESID 45 (D): -2.702 -0.115 ----- -1.173 -1.435 ----- RESID 46 (G): 1.746 ----- ----- 0.922 ----- ----- RESID 47 (E): -1.635 0.073 ----- 0.534 2.495 ----- RESID 48 (T): -1.491 0.026 ----- -0.238 -0.143 ----- RESID 49 (E): -4.655 0.234 ----- -1.799 0.700 ----- RESID 50 (K): -1.534 -0.052 ----- -0.782 -0.301 ----- RESID 51 (T): -3.387 0.111 ----- -2.269 1.392 ----- RESID 52 (F): 0.378 0.026 ----- -1.299 -1.188 ----- RESID 53 (P): ----- -0.233 ----- -0.601 -0.092 ----- RESID 54 (F): 3.193 0.248 ----- -1.013 -1.498 ----- RESID 55 (T): -4.944 0.075 ----- 0.516 -1.334 ----- RESID 56 (K): -1.667 -1.543 ----- -0.716 1.267 ----- RESID 57 (E): 2.476 0.201 ----- -1.646 -1.899 ----- RESID 58 (K): -1.045 -0.161 ----- 0.564 -1.286 ----- RESID 59 (W): -6.655 0.670 ----- 0.366 3.118 ----- RESID 60 (P): ----- -0.131 ----- -2.814 -2.106 ----- RESID 61 (L): 1.088 -0.563 ----- 0.792 -1.721 ----- RESID 62 (L): 3.277 -0.118 ----- 0.741 0.757 ----- RESID 63 (D): -3.643 0.228 ----- -2.056 0.573 ----- RESID 64 (S): -1.308 -0.337 ----- 0.311 -0.522 ----- RESID 65 (E): 0.369 -0.068 ----- -0.695 -0.306 ----- RESID 66 (T): 1.957 0.073 ----- 1.542 -0.333 ----- RESID 67 (M): -5.098 -0.375 ----- -2.020 -4.617 ----- RESID 68 (K): -2.557 -0.240 ----- 0.245 -0.022 ----- RESID 69 (E): -1.742 -0.450 ----- 0.258 -0.100 ----- RESID 70 (E): -1.654 0.079 ----- 0.468 -0.047 ----- RESID 71 (R): -2.328 0.525 ----- 0.499 1.168 ----- RESID 72 (I): -0.483 0.353 ----- -1.555 1.793 ----- RESID 73 (T): 1.727 0.044 ----- 0.756 -0.207 ----- RESID 74 (Q): -3.343 -0.107 ----- 0.272 -2.216 ----- RESID 75 (E): 0.247 -0.189 ----- 0.887 -0.127 ----- RESID 76 (E): -2.604 -0.148 ----- 0.430 -0.666 ----- RESID 77 (G): 0.139 ----- ----- 0.189 ----- ----- RESID 78 (G): 0.265 ----- ----- 0.200 ----- ----- RESID 79 (I): -1.108 0.411 ----- -1.476 1.653 ----- RESID 80 (Y): 0.395 -0.314 ----- 0.015 1.996 ----- RESID 81 (V): 0.466 -0.084 ----- 0.553 -0.585 ----- RESID 82 (S): -2.346 0.236 ----- -2.224 0.837 ----- RESID 83 (K): -4.910 0.652 ----- 0.609 -1.294 ----- RESID 84 (F): 0.684 0.807 ----- 0.732 -1.060 ----- RESID 85 (T): 3.192 -0.487 ----- 0.634 -1.662 ----- RESID 86 (L): 0.214 -0.172 ----- 0.500 -0.473 ----- RESID 87 (N): 5.598 0.182 ----- -1.804 -0.385 ----- RESID 88 (E): -1.558 0.024 ----- 0.765 -0.974 ----- RESID 89 (P): ----- 0.067 ----- 1.027 -0.099 ----- RESID 90 (K): -8.392 0.127 ----- -0.386 -0.184 ----- RESID 91 (H): 2.754 0.147 ----- -0.512 -0.993 ----- RESID 92 (K): 0.697 0.420 ----- -1.135 1.317 ----- RESID 93 (I): -0.063 0.334 ----- 1.056 -1.092 ----- RESID 94 (F): 0.819 -0.097 ----- -0.138 ----- ----- RESID 95 (E): -2.911 0.053 ----- 0.599 2.594 ----- RESID 96 (A): -2.210 0.032 ----- -0.463 1.138 ----- RESID 97 (G): -0.964 ----- ----- 0.005 ----- ----- RESID 98 (Y): -0.579 0.050 ----- 1.724 -0.365 ----- RESID 99 (E): -2.746 -0.074 ----- -0.205 0.365 ----- RESID 100 (E): 0.972 -0.481 ----- 1.562 -1.796 ----- RESID 101 (S): -2.864 0.239 ----- -1.427 -0.237 ----- RESID 102 (E): -1.317 -0.008 ----- -0.627 -0.254 ----- RESID 103 (V): 1.939 0.018 ----- 1.396 -0.494 ----- RESID 104 (D): 1.794 -0.008 ----- 0.253 -1.649 ----- RESID 105 (L): 0.574 -0.081 ----- -0.254 1.106 ----- RESID 106 (R): 0.466 0.450 ----- 0.768 0.218 ----- RESID 107 (V): 4.610 -0.059 ----- 0.999 -0.811 ----- RESID 108 (E): 2.445 0.293 ----- 0.236 -0.906 ----- RESID 109 (F): -1.253 0.656 ----- -0.005 2.285 ----- RESID 110 (E): -0.336 0.027 ----- 1.087 1.388 ----- RESID 111 (L): 6.240 0.420 ----- -1.239 -1.148 ----- RESID 112 (Q): 2.454 -0.033 ----- 2.063 -2.061 ----- RESID 113 (A): -4.960 0.120 ----- -0.063 -0.035 ----- RESID 114 (D): -2.421 -0.050 ----- -1.766 -1.681 ----- RESID 115 (G): 0.927 ----- ----- 0.838 ----- ----- RESID 116 (K): -0.993 -0.313 ----- -0.058 -0.409 ----- RESID 117 (W): -2.280 ----- ----- -0.299 ----- ----- RESID 118 (Y): -4.612 0.356 ----- -0.891 0.102 ----- RESID 119 (V): -2.472 -0.545 ----- 1.027 ----- ----- RESID 120 (V): -6.748 0.072 ----- -0.954 -0.448 ----- RESID 121 (D): -1.284 0.339 ----- -0.748 -0.341 ----- RESID 122 (C): -3.992 0.521 ----- -1.180 2.252 ----- RESID 123 (Y): -0.227 0.382 ----- -0.427 0.032 ----- RESID 124 (T): -0.598 -0.016 ----- -2.539 -2.695 ----- RESID 125 (G): 1.365 ----- ----- -0.736 ----- ----- RESID 126 (W): -2.131 -0.052 ----- 1.445 0.042 ----- RESID 127 (Y): 1.566 0.256 ----- -4.251 -0.537 ----- RESID 128 (G): -2.169 ----- ----- 0.530 ----- ----- RESID 129 (Y): -4.913 0.450 ----- 0.959 2.797 ----- RESID 130 (D): -5.237 -0.267 ----- -1.464 -3.677 ----- RESID 131 (L): 3.248 -0.325 ----- 1.562 -2.569 ----- RESID 132 (P): ----- -0.056 ----- 65.292 -0.789 ----- RESID 133 (I): 4.057 0.141 ----- 1.245 -0.014 ----- RESID 134 (G): 1.285 ----- ----- -0.067 ----- ----- RESID 135 (E): -5.931 0.302 ----- -1.168 0.999 ----- RESID 136 (L): 2.396 0.081 ----- 1.333 -0.633 ----- RESID 137 (K): -0.588 0.055 ----- 0.671 -0.734 ----- RESID 138 (Q): 0.703 0.018 ----- -0.912 0.234 ----- RESID 139 (T): 1.125 0.626 ----- 1.255 0.002 ----- RESID 140 (I): -0.344 -0.215 ----- 0.997 0.451 ----- RESID 141 (Q): -0.376 0.041 ----- -0.466 -0.802 ----- RESID 142 (N): 1.244 0.004 ----- 0.048 -0.608 ----- RESID 143 (V): 3.737 -0.677 ----- -0.212 -0.209 ----- RESID 144 (K): 1.805 -0.083 ----- 0.507 -0.221 ----- RESID 145 (E): 0.251 0.067 ----- -0.078 -0.616 ----- RESID 146 (E): 1.068 0.209 ----- -0.571 -1.221 ----- RESID 147 (N): 2.355 -0.096 ----- -1.351 -0.585 ----- RESID 148 (A): 0.287 -0.192 ----- 0.601 -1.240 ----- RESID 149 (A): -2.436 0.225 ----- -0.303 -0.519 ----- RESID 150 (F): 0.567 0.063 ----- -1.030 -0.331 ----- RESID 151 (K): -1.403 -0.311 ----- -0.295 0.709 ----- RESID 152 (E): -3.133 -0.125 ----- 0.229 -0.450 ----- RESID 153 (I): -8.039 0.478 ----- -2.088 0.689 ----- RESID 154 (H): 5.777 0.309 ----- -0.301 0.657 ----- DATA CS_STAT_INFO N RMS: 2.900 ppm Count: 146 Average Difference: 0.698 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 150 Average Difference: -0.031 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.419 ppm Count: 152 Average Difference: -0.336 +/- 5.427 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 136 Average Difference: 0.167 +/- 1.300 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 3 (S): N 114.847 114.847 115.601 -0.754 RESID 3 (S): HA 4.463 4.463 4.552 -0.089 RESID 3 (S): CA 58.340 58.340 58.206 0.133 RESID 3 (S): CB 63.457 63.457 63.531 -0.074 RESID 4 (E): N 121.498 121.498 120.167 1.331 RESID 4 (E): HA 4.332 4.332 4.503 -0.171 RESID 4 (E): CA 56.443 56.443 55.373 1.070 RESID 4 (E): CB 29.966 29.966 30.816 -0.850 RESID 5 (L): N 121.589 121.589 122.832 -1.243 RESID 5 (L): HA 4.437 4.437 4.361 0.076 RESID 5 (L): CA 55.019 55.019 55.732 -0.713 RESID 5 (L): CB 42.243 42.243 42.803 -0.560 RESID 6 (T): N 113.708 113.708 110.268 3.440 RESID 6 (T): HA 4.470 4.470 4.556 -0.086 RESID 6 (T): CA 61.409 61.409 61.263 0.146 RESID 6 (T): CB 69.544 69.544 69.411 0.133 RESID 7 (T): N 114.945 114.945 115.430 -0.485 RESID 7 (T): HA 4.415 4.415 3.994 0.421 RESID 7 (T): CA 61.435 61.435 64.004 -2.569 RESID 7 (T): CB 69.506 69.506 68.981 0.525 RESID 8 (Q): N 121.368 121.368 119.539 1.829 RESID 8 (Q): CA 55.684 55.684 55.797 -0.113 RESID 9 (D): N 120.595 120.595 121.724 -1.129 RESID 9 (D): HA 4.647 4.647 4.783 -0.136 RESID 9 (D): CA 54.115 54.115 54.082 0.033 RESID 9 (D): CB 41.328 41.328 42.081 -0.753 RESID 10 (G): N 106.984 106.984 106.957 0.027 RESID 10 (G): CA 44.495 44.495 44.662 -0.167 RESID 11 (E): N 120.879 120.879 122.144 -1.265 RESID 11 (E): HA 4.189 4.189 4.439 -0.250 RESID 11 (E): CA 56.510 56.510 56.266 0.244 RESID 11 (E): CB 33.069 33.069 32.045 1.024 RESID 12 (D): N 126.686 126.686 120.083 6.603 RESID 12 (D): HA 4.750 4.750 4.826 -0.076 RESID 12 (D): CA 54.347 54.347 52.839 1.508 RESID 12 (D): CB 42.771 42.771 43.040 -0.269 RESID 13 (F): N 128.055 128.055 120.820 7.235 RESID 13 (F): HA 3.412 3.412 3.408 0.004 RESID 13 (F): CA 62.551 62.551 58.959 3.592 RESID 13 (F): CB 38.833 38.833 38.044 0.789 RESID 14 (K): N 117.498 117.498 119.553 -2.055 RESID 14 (K): HA 3.581 3.581 4.029 -0.448 RESID 14 (K): CA 59.461 59.461 58.059 1.402 RESID 14 (K): CB 31.344 31.344 31.773 -0.429 RESID 15 (S): N 113.775 113.775 115.723 -1.948 RESID 15 (S): HA 4.167 4.167 4.117 0.050 RESID 15 (S): CA 61.099 61.099 61.923 -0.824 RESID 15 (S): CB 62.428 62.428 63.062 -0.634 RESID 16 (F): N 122.292 122.292 118.410 3.882 RESID 16 (F): HA 4.290 4.290 4.490 -0.200 RESID 16 (F): CA 59.773 59.773 59.047 0.726 RESID 16 (F): CB 37.175 37.175 38.397 -1.222 RESID 17 (L): N 122.472 122.472 121.856 0.616 RESID 17 (L): HA 2.850 2.850 3.367 -0.517 RESID 17 (L): CA 56.619 56.619 56.988 -0.369 RESID 17 (L): CB 40.462 40.462 40.385 0.077 RESID 18 (D): N 117.331 117.331 120.396 -3.065 RESID 18 (D): HA 4.115 4.115 4.243 -0.128 RESID 18 (D): CA 56.395 56.395 57.357 -0.962 RESID 18 (D): CB 40.353 40.353 40.736 -0.383 RESID 19 (K): N 120.032 120.032 119.277 0.755 RESID 19 (K): HA 3.677 3.677 4.033 -0.356 RESID 19 (K): CA 59.067 59.067 59.007 0.060 RESID 19 (K): CB 31.936 31.936 32.293 -0.357 RESID 20 (F): N 119.607 119.607 119.714 -0.107 RESID 20 (F): HA 4.109 4.109 4.355 -0.246 RESID 20 (F): CA 62.090 62.090 60.570 1.520 RESID 20 (F): CB 40.469 40.469 39.127 1.342 RESID 21 (T): N 101.473 101.473 110.218 -8.745 RESID 21 (T): HA 4.259 4.259 3.978 0.281 RESID 21 (T): CA 61.774 61.774 64.444 -2.670 RESID 22 (S): N 111.453 111.453 115.204 -3.751 RESID 22 (S): HA 4.165 4.165 4.405 -0.240 RESID 22 (S): CA 58.215 58.215 58.657 -0.442 RESID 22 (S): CB 64.570 64.570 64.132 0.438 RESID 23 (S): N 114.184 114.184 115.686 -1.502 RESID 23 (S): HA 4.764 4.764 4.812 -0.048 RESID 23 (S): CA 55.669 55.669 57.778 -2.109 RESID 23 (S): CB 64.011 64.011 66.334 -2.322 RESID 24 (A): N 133.370 133.370 127.025 6.345 RESID 24 (A): HA 3.956 3.956 4.088 -0.132 RESID 24 (A): CA 55.106 55.106 55.013 0.093 RESID 24 (A): CB 19.835 19.835 19.213 0.622 RESID 25 (A): N 117.430 117.430 120.752 -3.322 RESID 25 (A): HA 4.317 4.317 4.542 -0.225 RESID 25 (A): CA 55.201 55.201 54.714 0.487 RESID 25 (A): CB 18.349 18.349 17.955 0.394 RESID 26 (F): N 116.042 116.042 116.325 -0.283 RESID 26 (F): HA 4.310 4.310 4.492 -0.182 RESID 26 (F): CA 60.759 60.759 58.771 1.988 RESID 26 (F): CB 39.310 39.310 39.210 0.100 RESID 27 (Q): N 121.820 121.820 119.201 2.619 RESID 27 (Q): HA 3.391 3.391 3.938 -0.547 RESID 27 (Q): CA 60.094 60.094 59.176 0.918 RESID 27 (Q): CB 27.457 27.457 28.749 -1.292 RESID 28 (Y): N 111.517 111.517 117.644 -6.127 RESID 28 (Y): HA 4.130 4.130 3.904 0.226 RESID 28 (Y): CA 62.357 62.357 60.635 1.722 RESID 28 (Y): CB 38.568 38.568 37.759 0.809 RESID 29 (T): N 106.324 106.324 112.534 -6.210 RESID 29 (T): HA 4.489 4.489 4.180 0.309 RESID 29 (T): CA 63.765 63.765 63.161 0.604 RESID 29 (T): CB 69.568 69.568 67.305 2.263 RESID 30 (R): N 117.696 117.696 119.646 -1.950 RESID 30 (R): HA 4.701 4.701 3.370 1.331 RESID 30 (R): CA 52.760 52.760 54.769 -2.009 RESID 30 (R): CB 35.047 35.047 31.723 3.324 RESID 31 (V): N 119.395 119.395 119.245 0.150 RESID 31 (V): HA 4.230 4.230 4.716 -0.486 RESID 31 (V): CA 61.191 61.191 60.531 0.660 RESID 31 (V): CB 32.173 32.173 34.369 -2.196 RESID 32 (K): N 126.124 126.124 123.374 2.750 RESID 32 (K): HA 4.184 4.184 4.538 -0.354 RESID 32 (K): CA 53.958 53.958 54.244 -0.286 RESID 32 (K): CB 31.112 31.112 34.300 -3.188 RESID 33 (F): N 119.303 119.303 118.828 0.475 RESID 33 (F): HA 4.514 4.514 4.907 -0.393 RESID 33 (F): CA 56.272 56.272 55.477 0.795 RESID 33 (F): CB 40.378 40.378 39.537 0.841 RESID 34 (P): HA 4.968 4.968 4.634 0.334 RESID 34 (P): CA 61.633 61.633 62.782 -1.149 RESID 34 (P): CB 33.732 33.732 32.653 1.079 RESID 35 (L): N 120.016 120.016 118.221 1.795 RESID 35 (L): HA 4.222 4.222 4.470 -0.248 RESID 35 (L): CA 54.840 54.840 53.479 1.361 RESID 35 (L): CB 41.244 41.244 44.554 -3.310 RESID 36 (K): N 117.066 117.066 120.227 -3.161 RESID 36 (K): HA 3.975 3.975 4.276 -0.301 RESID 36 (K): CA 60.247 60.247 57.874 2.373 RESID 36 (K): CB 32.832 32.832 32.688 0.144 RESID 37 (T): N 117.574 117.574 114.072 3.502 RESID 37 (T): HA 4.797 4.797 4.814 -0.017 RESID 37 (T): CA 60.396 60.396 59.084 1.312 RESID 38 (P): HA 5.019 5.019 4.702 0.317 RESID 38 (P): CA 61.923 61.923 62.578 -0.655 RESID 38 (P): CB 32.631 32.631 32.757 -0.126 RESID 39 (I): N 119.949 119.949 120.043 -0.094 RESID 39 (I): HA 4.239 4.239 4.180 0.059 RESID 39 (I): CA 62.133 62.133 62.816 -0.683 RESID 40 (T): N 123.962 123.962 122.632 1.330 RESID 40 (T): HA 5.057 5.057 5.128 -0.071 RESID 40 (T): CA 62.262 62.262 61.267 0.995 RESID 40 (T): CB 69.891 69.891 71.142 -1.251 RESID 41 (L): N 125.633 125.633 123.103 2.530 RESID 41 (L): HA 5.102 5.102 4.762 0.340 RESID 41 (L): CA 52.638 52.638 53.568 -0.930 RESID 41 (L): CB 45.180 45.180 46.916 -1.736 RESID 42 (L): N 120.788 120.788 122.951 -2.163 RESID 42 (L): HA 4.748 4.748 4.617 0.131 RESID 42 (L): CA 53.724 53.724 54.782 -1.058 RESID 42 (L): CB 44.384 44.384 43.099 1.286 RESID 43 (A): N 123.073 123.073 129.244 -6.171 RESID 43 (A): HA 4.430 4.430 4.429 0.001 RESID 43 (A): CA 51.288 51.288 51.968 -0.680 RESID 43 (A): CB 20.014 20.014 19.592 0.422 RESID 44 (D): N 118.196 118.196 119.278 -1.082 RESID 44 (D): HA 4.426 4.426 4.464 -0.038 RESID 44 (D): CA 56.028 56.028 56.643 -0.615 RESID 44 (D): CB 40.210 40.210 40.710 -0.500 RESID 45 (D): N 115.018 115.018 118.505 -3.487 RESID 45 (D): HA 4.469 4.469 4.628 -0.159 RESID 45 (D): CA 53.794 53.794 54.461 -0.667 RESID 45 (D): CB 39.864 39.864 40.657 -0.793 RESID 46 (G): N 107.499 107.499 108.868 -1.369 RESID 46 (G): CA 45.914 45.914 46.151 -0.237 RESID 47 (E): N 117.331 117.331 117.111 0.220 RESID 47 (E): HA 4.531 4.531 4.413 0.118 RESID 47 (E): CA 56.938 56.938 56.278 0.660 RESID 47 (E): CB 33.133 33.133 30.570 2.563 RESID 48 (T): N 118.462 118.462 119.134 -0.672 RESID 48 (T): HA 4.243 4.243 4.399 -0.156 RESID 48 (T): CA 62.834 62.834 62.019 0.815 RESID 48 (T): CB 68.649 68.649 69.364 -0.715 RESID 49 (E): N 123.834 123.834 128.264 -4.430 RESID 49 (E): HA 4.945 4.945 4.703 0.242 RESID 49 (E): CA 55.358 55.358 56.978 -1.620 RESID 49 (E): CB 31.395 31.395 30.420 0.975 RESID 50 (K): N 122.868 122.868 127.466 -4.598 RESID 50 (K): HA 4.641 4.641 4.757 -0.116 RESID 50 (K): CA 54.111 54.111 54.956 -0.845 RESID 50 (K): CB 35.312 35.312 35.235 0.077 RESID 51 (T): N 111.386 111.386 113.397 -2.011 RESID 51 (T): HA 5.619 5.619 5.240 0.379 RESID 51 (T): CA 58.980 58.980 60.658 -1.678 RESID 51 (T): CB 71.277 71.277 70.061 1.216 RESID 52 (F): N 120.631 120.631 118.170 2.461 RESID 52 (F): HA 4.963 4.963 4.884 0.079 RESID 52 (F): CA 54.129 54.129 55.661 -1.532 RESID 52 (F): CB 41.049 41.049 42.217 -1.168 RESID 53 (P): HA 4.448 4.448 4.483 -0.035 RESID 53 (P): CA 62.489 62.489 63.091 -0.602 RESID 53 (P): CB 32.240 32.240 31.821 0.419 RESID 54 (F): N 128.034 128.034 126.322 1.712 RESID 54 (F): HA 4.828 4.828 4.365 0.463 RESID 54 (F): CA 55.509 55.509 58.608 -3.099 RESID 54 (F): CB 37.028 37.028 39.886 -2.858 RESID 55 (T): N 111.757 111.757 117.838 -6.081 RESID 55 (T): HA 4.413 4.413 4.383 0.030 RESID 55 (T): CA 60.578 60.578 59.682 0.896 RESID 55 (T): CB 69.447 69.447 71.495 -2.048 RESID 56 (K): N 118.734 118.734 119.238 -0.504 RESID 56 (K): HA 2.482 2.482 4.199 -1.717 RESID 56 (K): CA 59.381 59.381 59.675 -0.294 RESID 56 (K): CB 33.250 33.250 32.016 1.234 RESID 57 (E): N 119.675 119.675 119.780 -0.105 RESID 57 (E): HA 4.269 4.269 4.110 0.159 RESID 57 (E): CA 57.152 57.152 59.140 -1.988 RESID 57 (E): CB 26.950 26.950 29.478 -2.528 RESID 58 (K): N 114.700 114.700 116.160 -1.460 RESID 58 (K): HA 4.312 4.312 3.692 0.620 RESID 58 (K): CA 55.595 55.595 55.384 0.211 RESID 58 (K): CB 32.011 32.011 31.096 0.915 RESID 59 (W): N 118.204 118.204 123.560 -5.356 RESID 59 (W): HA 5.099 5.099 5.273 -0.174 RESID 59 (W): CA 55.577 55.577 55.085 0.492 RESID 59 (W): CB 32.037 32.037 30.159 1.878 RESID 60 (P): HA 4.263 4.263 4.577 -0.314 RESID 60 (P): CA 59.721 59.721 62.456 -2.735 RESID 60 (P): CB 29.849 29.849 32.232 -2.383 RESID 61 (L): N 123.758 123.758 124.677 -0.919 RESID 61 (L): HA 3.639 3.639 4.335 -0.696 RESID 61 (L): CA 54.875 54.875 54.797 0.078 RESID 61 (L): CB 40.815 40.815 41.336 -0.521 RESID 62 (L): N 124.052 124.052 123.352 0.700 RESID 62 (L): HA 4.355 4.355 4.561 -0.206 RESID 62 (L): CA 53.992 53.992 53.877 0.116 RESID 62 (L): CB 44.686 44.686 43.941 0.745 RESID 63 (D): N 117.271 117.271 118.723 -1.452 RESID 63 (D): HA 5.033 5.033 4.918 0.115 RESID 63 (D): CA 51.101 51.101 52.584 -1.483 RESID 63 (D): CB 43.345 43.345 44.317 -0.972 RESID 64 (S): N 112.856 112.856 115.732 -2.876 RESID 64 (S): HA 3.865 3.865 4.228 -0.363 RESID 64 (S): CA 60.910 60.910 61.142 -0.232 RESID 64 (S): CB 62.378 62.378 63.154 -0.776 RESID 65 (E): N 120.070 120.070 119.147 0.923 RESID 65 (E): HA 4.018 4.018 4.232 -0.214 RESID 65 (E): CA 58.343 58.343 58.735 -0.392 RESID 65 (E): CB 28.887 28.887 29.496 -0.609 RESID 66 (T): N 115.852 115.852 111.732 4.120 RESID 66 (T): HA 3.991 3.991 4.631 -0.640 RESID 66 (T): CA 65.804 65.804 63.148 2.656 RESID 66 (T): CB 68.451 68.451 69.790 -1.339 RESID 67 (M): N 113.585 113.585 120.216 -6.631 RESID 67 (M): HA 4.267 4.267 4.784 -0.517 RESID 67 (M): CA 52.135 52.135 54.322 -2.187 RESID 67 (M): CB 28.963 28.963 34.073 -5.110 RESID 68 (K): N 118.462 118.462 121.067 -2.605 RESID 68 (K): HA 4.370 4.370 4.382 -0.012 RESID 68 (K): CA 55.482 55.482 55.827 -0.345 RESID 68 (K): CB 34.179 34.179 33.111 1.067 RESID 69 (E): N 121.700 121.700 120.445 1.255 RESID 69 (E): HA 4.524 4.524 4.846 -0.322 RESID 69 (E): CA 55.942 55.942 56.024 -0.082 RESID 69 (E): CB 30.424 30.424 30.907 -0.483 RESID 70 (E): N 123.445 123.445 126.123 -2.678 RESID 70 (E): HA 4.697 4.697 4.701 -0.004 RESID 70 (E): CA 55.473 55.473 54.727 0.746 RESID 70 (E): CB 33.162 33.162 32.871 0.291 RESID 71 (R): N 122.150 122.150 122.155 -0.005 RESID 71 (R): HA 5.151 5.151 5.054 0.097 RESID 71 (R): CA 55.448 55.448 55.035 0.414 RESID 71 (R): CB 31.703 31.703 31.176 0.527 RESID 72 (I): N 125.686 125.686 126.840 -1.154 RESID 72 (I): HA 4.596 4.596 4.318 0.278 RESID 72 (I): CA 59.512 59.512 60.982 -1.470 RESID 72 (I): CB 41.095 41.095 39.733 1.362 RESID 73 (T): N 121.600 121.600 119.080 2.520 RESID 73 (T): HA 4.603 4.603 4.707 -0.104 RESID 73 (T): CA 61.937 61.937 60.957 0.980 RESID 73 (T): CB 68.669 68.669 69.213 -0.544 RESID 74 (Q): N 124.607 124.607 126.951 -2.344 RESID 74 (Q): HA 4.581 4.581 4.804 -0.223 RESID 74 (Q): CA 54.689 54.689 55.097 -0.409 RESID 74 (Q): CB 29.490 29.490 31.046 -1.556 RESID 75 (E): N 122.962 122.962 118.953 4.009 RESID 75 (E): HA 4.059 4.059 4.354 -0.295 RESID 75 (E): CA 58.845 58.845 56.823 2.022 RESID 75 (E): CB 29.573 29.573 30.197 -0.624 RESID 76 (E): N 115.466 115.466 123.097 -7.631 RESID 76 (E): HA 4.308 4.308 4.471 -0.163 RESID 76 (E): CA 56.777 56.777 55.791 0.986 RESID 76 (E): CB 29.072 29.072 29.168 -0.095 RESID 77 (G): N 106.771 106.771 108.679 -1.908 RESID 77 (G): CA 45.014 45.014 45.153 -0.139 RESID 78 (G): N 108.535 108.535 107.146 1.389 RESID 78 (G): CA 44.707 44.707 44.884 -0.177 RESID 79 (I): N 121.066 121.066 121.543 -0.477 RESID 79 (I): HA 4.807 4.807 4.409 0.398 RESID 79 (I): CA 60.343 60.343 61.304 -0.961 RESID 79 (I): CB 39.220 39.220 37.758 1.462 RESID 80 (Y): N 130.709 130.709 129.472 1.237 RESID 80 (Y): HA 4.264 4.264 4.046 0.218 RESID 80 (Y): CA 58.161 58.161 59.137 -0.976 RESID 80 (Y): CB 40.621 40.621 38.639 1.982 RESID 81 (V): N 126.965 126.965 126.858 0.107 RESID 81 (V): HA 4.854 4.854 4.662 0.192 RESID 81 (V): CA 60.457 60.457 60.204 0.253 RESID 81 (V): CB 35.004 35.004 35.720 -0.716 RESID 82 (S): N 120.914 120.914 118.789 2.125 RESID 82 (S): HA 5.185 5.185 5.055 0.130 RESID 82 (S): CA 55.260 55.260 57.366 -2.106 RESID 82 (S): CB 64.785 64.785 64.357 0.428 RESID 83 (K): N 119.415 119.415 122.462 -3.047 RESID 83 (K): HA 4.778 4.778 4.865 -0.087 RESID 83 (K): CA 54.759 54.759 54.614 0.145 RESID 83 (K): CB 35.514 35.514 37.488 -1.974 RESID 84 (F): N 119.220 119.220 117.300 1.920 RESID 84 (F): HA 5.441 5.441 5.257 0.184 RESID 84 (F): CA 58.414 58.414 57.450 0.964 RESID 84 (F): CB 37.523 37.523 39.081 -1.558 RESID 85 (T): N 119.257 119.257 114.350 4.907 RESID 85 (T): HA 4.057 4.057 4.203 -0.146 RESID 85 (T): CA 62.660 62.660 63.241 -0.581 RESID 85 (T): CB 67.698 67.698 69.262 -1.564 RESID 86 (L): N 121.612 121.612 122.979 -1.367 RESID 86 (L): HA 4.598 4.598 4.630 -0.032 RESID 86 (L): CA 55.245 55.245 54.432 0.813 RESID 86 (L): CB 44.657 44.657 44.179 0.478 RESID 87 (N): N 127.684 127.684 119.144 8.540 RESID 87 (N): HA 5.011 5.011 4.572 0.439 RESID 87 (N): CA 51.299 51.299 52.421 -1.122 RESID 87 (N): CB 38.595 38.595 38.754 -0.159 RESID 88 (E): N 120.509 120.509 121.701 -1.192 RESID 88 (E): HA 4.857 4.857 4.773 0.084 RESID 88 (E): CA 54.382 54.382 53.867 0.515 RESID 88 (E): CB 29.808 29.808 30.390 -0.582 RESID 89 (P): HA 4.381 4.381 4.650 -0.269 RESID 89 (P): CA 65.898 65.898 64.848 1.050 RESID 89 (P): CB 32.351 32.351 32.341 0.010 RESID 90 (K): N 107.288 107.288 115.214 -7.926 RESID 90 (K): HA 4.684 4.684 4.476 0.208 RESID 90 (K): CA 54.979 54.979 55.705 -0.725 RESID 90 (K): CB 32.994 32.994 33.677 -0.683 RESID 91 (H): N 119.523 119.523 116.719 2.804 RESID 91 (H): HA 5.777 5.777 5.769 0.008 RESID 91 (H): CA 53.705 53.705 54.396 -0.691 RESID 91 (H): CB 32.194 32.194 32.865 -0.671 RESID 92 (K): N 122.527 122.527 122.274 0.253 RESID 92 (K): HA 5.129 5.129 4.668 0.461 RESID 92 (K): CA 54.291 54.291 55.332 -1.041 RESID 92 (K): CB 37.479 37.479 37.260 0.219 RESID 93 (I): N 121.564 121.564 119.756 1.808 RESID 93 (I): HA 5.310 5.310 4.648 0.662 RESID 93 (I): CA 61.137 61.137 60.375 0.762 RESID 93 (I): CB 41.088 41.088 42.206 -1.118 RESID 94 (F): N 128.955 128.955 127.966 0.989 RESID 94 (F): HA 4.900 4.900 5.170 -0.270 RESID 94 (F): CA 55.843 55.843 55.659 0.184 RESID 95 (E): N 124.809 124.809 124.893 -0.084 RESID 95 (E): HA 5.418 5.418 5.104 0.314 RESID 95 (E): CA 54.481 54.481 53.412 1.069 RESID 95 (E): CB 35.160 35.160 33.433 1.727 RESID 96 (A): N 123.759 123.759 121.588 2.171 RESID 96 (A): HA 5.379 5.379 4.887 0.492 RESID 96 (A): CA 49.541 49.541 50.583 -1.042 RESID 96 (A): CB 23.830 23.830 21.889 1.941 RESID 97 (G): N 106.592 106.592 107.971 -1.379 RESID 97 (G): CA 45.435 45.435 44.684 0.751 RESID 98 (Y): N 119.250 119.250 120.360 -1.110 RESID 98 (Y): HA 4.818 4.818 4.547 0.271 RESID 98 (Y): CA 59.387 59.387 59.580 -0.192 RESID 98 (Y): CB 38.122 38.122 38.640 -0.518 RESID 99 (E): N 123.080 123.080 122.595 0.485 RESID 99 (E): HA 4.009 4.009 4.037 -0.028 RESID 99 (E): CA 58.409 58.409 58.991 -0.582 RESID 99 (E): CB 30.254 30.254 30.175 0.079 RESID 100 (E): N 116.459 116.459 118.796 -2.337 RESID 100 (E): HA 4.036 4.036 4.351 -0.315 RESID 100 (E): CA 57.404 57.404 57.000 0.404 RESID 100 (E): CB 27.576 27.576 30.288 -2.712 RESID 101 (S): N 113.069 113.069 115.355 -2.286 RESID 101 (S): HA 4.839 4.839 4.529 0.310 RESID 101 (S): CA 56.024 56.024 57.858 -1.834 RESID 101 (S): CB 64.806 64.806 63.950 0.856 RESID 102 (E): N 120.439 120.439 120.778 -0.339 RESID 102 (E): HA 4.389 4.389 4.383 0.006 RESID 102 (E): CA 55.804 55.804 55.801 0.003 RESID 102 (E): CB 29.985 29.985 30.326 -0.341 RESID 103 (V): N 118.899 118.899 114.987 3.912 RESID 103 (V): HA 4.086 4.086 4.030 0.056 RESID 103 (V): CA 62.699 62.699 62.666 0.033 RESID 103 (V): CB 32.261 32.261 32.675 -0.414 RESID 104 (D): N 120.965 120.965 120.085 0.880 RESID 104 (D): HA 5.003 5.003 5.153 -0.150 RESID 104 (D): CA 54.914 54.914 54.583 0.331 RESID 104 (D): CB 42.791 42.791 44.196 -1.405 RESID 105 (L): N 120.365 120.365 120.652 -0.287 RESID 105 (L): HA 5.295 5.295 5.421 -0.126 RESID 105 (L): CA 54.431 54.431 54.185 0.246 RESID 105 (L): CB 46.001 46.001 45.580 0.421 RESID 106 (R): N 126.289 126.289 124.148 2.141 RESID 106 (R): HA 5.825 5.825 5.394 0.431 RESID 106 (R): CA 54.672 54.672 54.779 -0.107 RESID 106 (R): CB 33.920 33.920 34.872 -0.952 RESID 107 (V): N 126.145 126.145 119.907 6.238 RESID 107 (V): HA 4.679 4.679 4.475 0.204 RESID 107 (V): CA 61.671 61.671 60.665 1.006 RESID 107 (V): CB 35.350 35.350 36.688 -1.338 RESID 108 (E): N 127.093 127.093 123.211 3.882 RESID 108 (E): HA 5.267 5.267 4.882 0.385 RESID 108 (E): CA 54.761 54.761 54.816 -0.055 RESID 108 (E): CB 32.567 32.567 33.733 -1.166 RESID 109 (F): N 124.592 124.592 121.036 3.556 RESID 109 (F): HA 6.028 6.028 5.536 0.492 RESID 109 (F): CA 55.945 55.945 55.603 0.342 RESID 109 (F): CB 43.099 43.099 42.056 1.042 RESID 110 (E): N 122.143 122.143 120.819 1.324 RESID 110 (E): HA 5.193 5.193 5.125 0.068 RESID 110 (E): CA 55.443 55.443 54.473 0.970 RESID 110 (E): CB 35.816 35.816 34.624 1.192 RESID 111 (L): N 129.616 129.616 124.365 5.251 RESID 111 (L): HA 3.808 3.808 3.900 -0.092 RESID 111 (L): CA 53.470 53.470 54.584 -1.114 RESID 111 (L): CB 40.400 40.400 42.097 -1.697 RESID 112 (Q): N 124.742 124.742 124.839 -0.097 RESID 112 (Q): HA 4.439 4.439 4.103 0.336 RESID 112 (Q): CA 55.802 55.802 55.241 0.561 RESID 112 (Q): CB 28.753 28.753 29.500 -0.747 RESID 113 (A): N 121.195 121.195 123.453 -2.258 RESID 113 (A): HA 4.048 4.048 4.028 0.020 RESID 113 (A): CA 54.518 54.518 54.408 0.110 RESID 113 (A): CB 18.199 18.199 18.718 -0.519 RESID 114 (D): N 114.525 114.525 116.584 -2.059 RESID 114 (D): HA 4.399 4.399 4.446 -0.047 RESID 114 (D): CA 52.908 52.908 55.004 -2.095 RESID 114 (D): CB 39.058 39.058 40.427 -1.369 RESID 115 (G): N 107.526 107.526 106.312 1.214 RESID 115 (G): CA 45.784 45.784 45.413 0.372 RESID 116 (K): N 118.818 118.818 119.572 -0.754 RESID 116 (K): HA 4.450 4.450 4.467 -0.017 RESID 116 (K): CA 54.171 54.171 55.464 -1.293 RESID 116 (K): CB 35.039 35.039 33.507 1.532 RESID 117 (W): N 118.939 118.939 123.326 -4.387 RESID 117 (W): CA 56.956 56.956 57.960 -1.004 RESID 118 (Y): N 112.644 112.644 119.908 -7.264 RESID 118 (Y): HA 5.277 5.277 4.806 0.471 RESID 118 (Y): CA 56.219 56.219 57.838 -1.619 RESID 118 (Y): CB 43.282 43.282 42.940 0.342 RESID 119 (V): N 119.842 119.842 124.413 -4.571 RESID 119 (V): HA 4.515 4.515 4.653 -0.138 RESID 119 (V): CA 62.442 62.442 62.549 -0.107 RESID 120 (V): N 114.552 114.552 119.186 -4.634 RESID 120 (V): HA 4.738 4.738 4.513 0.225 RESID 120 (V): CA 59.595 59.595 60.256 -0.661 RESID 120 (V): CB 32.852 32.852 32.290 0.562 RESID 121 (D): N 118.234 118.234 119.863 -1.629 RESID 121 (D): HA 5.263 5.263 4.990 0.273 RESID 121 (D): CA 53.663 53.663 53.852 -0.189 RESID 121 (D): CB 43.887 43.887 44.489 -0.602 RESID 122 (C): N 121.036 121.036 121.519 -0.483 RESID 122 (C): HA 5.571 5.571 4.853 0.718 RESID 122 (C): CA 57.052 57.052 58.709 -1.657 RESID 122 (C): CB 30.834 30.834 29.397 1.437 RESID 123 (Y): N 127.672 127.672 129.086 -1.414 RESID 123 (Y): HA 5.010 5.010 5.072 -0.062 RESID 123 (Y): CA 57.169 57.169 57.363 -0.194 RESID 123 (Y): CB 41.408 41.408 42.054 -0.646 RESID 124 (T): N 120.833 120.833 120.448 0.385 RESID 124 (T): HA 4.987 4.987 4.983 0.004 RESID 124 (T): CA 57.153 57.153 58.501 -1.348 RESID 124 (T): CB 68.607 68.607 71.161 -2.554 RESID 125 (G): N 114.347 114.347 112.273 2.074 RESID 125 (G): CA 46.328 46.328 46.628 -0.300 RESID 126 (W): N 119.918 119.918 121.445 -1.527 RESID 126 (W): HA 4.070 4.070 4.077 -0.006 RESID 126 (W): CA 60.564 60.564 58.561 2.003 RESID 126 (W): CB 29.639 29.639 29.661 -0.022 RESID 127 (Y): N 113.911 113.911 114.443 -0.532 RESID 127 (Y): HA 4.994 4.994 4.653 0.341 RESID 127 (Y): CA 53.384 53.384 57.087 -3.703 RESID 127 (Y): CB 38.584 38.584 38.144 0.440 RESID 128 (G): N 105.181 105.181 107.650 -2.469 RESID 128 (G): CA 45.189 45.189 43.572 1.617 RESID 129 (Y): N 116.588 116.588 120.360 -3.772 RESID 129 (Y): HA 4.664 4.664 4.645 0.019 RESID 129 (Y): CA 59.565 59.565 58.346 1.219 RESID 129 (Y): CB 38.853 38.853 36.723 2.130 RESID 130 (D): N 115.195 115.195 120.380 -5.185 RESID 130 (D): HA 4.385 4.385 4.731 -0.346 RESID 130 (D): CA 53.130 53.130 54.836 -1.706 RESID 130 (D): CB 38.685 38.685 42.935 -4.250 RESID 131 (L): N 124.887 124.887 123.298 1.589 RESID 131 (L): HA 4.481 4.481 4.894 -0.413 RESID 131 (L): CA 53.605 53.605 52.059 1.546 RESID 131 (L): CB 42.441 42.441 41.838 0.603 RESID 132 (P): HA 4.683 4.683 4.616 0.067 RESID 132 (P): CA 127.065 127.065 61.892 65.173 RESID 132 (P): CB 32.327 32.327 32.943 -0.616 RESID 133 (I): N 123.765 123.765 120.395 3.370 RESID 133 (I): HA 3.729 3.729 3.698 0.031 RESID 133 (I): CA 64.860 64.860 63.435 1.425 RESID 133 (I): CB 38.063 38.063 38.205 -0.142 RESID 134 (G): N 107.030 107.030 106.504 0.526 RESID 134 (G): CA 45.976 45.976 46.018 -0.042 RESID 135 (E): N 116.566 116.566 122.337 -5.771 RESID 135 (E): HA 4.664 4.664 4.100 0.564 RESID 135 (E): CA 55.414 55.414 57.772 -2.358 RESID 135 (E): CB 30.195 30.195 28.876 1.319 RESID 136 (L): N 124.239 124.239 121.826 2.413 RESID 136 (L): HA 4.044 4.044 3.827 0.217 RESID 136 (L): CA 59.116 59.116 57.839 1.277 RESID 136 (L): CB 41.007 41.007 41.578 -0.571 RESID 137 (K): N 117.225 117.225 117.584 -0.359 RESID 137 (K): HA 3.863 3.863 3.769 0.094 RESID 137 (K): CA 60.455 60.455 59.684 0.771 RESID 137 (K): CB 31.203 31.203 31.773 -0.570 RESID 138 (Q): N 118.718 118.718 118.024 0.694 RESID 138 (Q): HA 4.052 4.052 4.082 -0.030 RESID 138 (Q): CA 57.875 57.875 58.495 -0.620 RESID 138 (Q): CB 28.235 28.235 27.996 0.239 RESID 139 (T): N 117.970 117.970 117.770 0.200 RESID 139 (T): HA 4.532 4.532 3.883 0.649 RESID 139 (T): CA 68.145 68.145 67.319 0.827 RESID 139 (T): CB 68.103 68.103 68.130 -0.027 RESID 140 (I): N 120.391 120.391 121.615 -1.224 RESID 140 (I): HA 3.727 3.727 3.770 -0.043 RESID 140 (I): CA 65.256 65.256 64.717 0.539 RESID 140 (I): CB 38.113 38.113 37.242 0.870 RESID 141 (Q): N 118.917 118.917 118.826 0.091 RESID 141 (Q): HA 4.015 4.015 3.889 0.126 RESID 141 (Q): CA 58.371 58.371 58.929 -0.558 RESID 141 (Q): CB 27.347 27.347 28.424 -1.077 RESID 142 (N): N 119.936 119.936 118.091 1.845 RESID 142 (N): HA 4.515 4.515 4.465 0.050 RESID 142 (N): CA 55.799 55.799 55.647 0.152 RESID 142 (N): CB 37.630 37.630 38.194 -0.564 RESID 143 (V): N 123.195 123.195 119.865 3.330 RESID 143 (V): HA 2.716 2.716 3.314 -0.598 RESID 143 (V): CA 66.497 66.497 65.772 0.725 RESID 143 (V): CB 30.989 30.989 31.051 -0.062 RESID 144 (K): N 120.348 120.348 118.659 1.689 RESID 144 (K): HA 3.881 3.881 4.008 -0.127 RESID 144 (K): CA 60.123 60.123 59.475 0.648 RESID 144 (K): CB 31.882 31.882 32.079 -0.197 RESID 145 (E): N 119.220 119.220 119.462 -0.242 RESID 145 (E): HA 4.183 4.183 4.243 -0.060 RESID 145 (E): CA 59.178 59.178 58.816 0.362 RESID 145 (E): CB 29.071 29.071 29.840 -0.769 RESID 146 (E): N 121.420 121.420 121.032 0.388 RESID 146 (E): HA 4.277 4.277 4.029 0.248 RESID 146 (E): CA 59.118 59.118 59.747 -0.629 RESID 146 (E): CB 28.342 28.342 29.702 -1.360 RESID 147 (N): N 119.197 119.197 117.189 2.008 RESID 147 (N): HA 4.568 4.568 4.616 -0.048 RESID 147 (N): CA 54.151 54.151 55.725 -1.574 RESID 147 (N): CB 37.373 37.373 37.822 -0.449 RESID 148 (A): N 123.672 123.672 124.063 -0.391 RESID 148 (A): HA 4.123 4.123 4.072 0.051 RESID 148 (A): CA 55.133 55.133 55.349 -0.216 RESID 148 (A): CB 17.607 17.607 18.342 -0.735 RESID 149 (A): N 119.979 119.979 120.114 -0.135 RESID 149 (A): HA 4.261 4.261 4.152 0.109 RESID 149 (A): CA 54.645 54.645 54.362 0.283 RESID 149 (A): CB 17.738 17.738 18.408 -0.670 RESID 150 (F): N 119.592 119.592 120.233 -0.641 RESID 150 (F): HA 4.224 4.224 4.290 -0.066 RESID 150 (F): CA 61.008 61.008 60.729 0.279 RESID 150 (F): CB 39.062 39.062 39.815 -0.753 RESID 151 (K): N 116.869 116.869 119.697 -2.828 RESID 151 (K): HA 3.906 3.906 4.479 -0.573 RESID 151 (K): CA 58.770 58.770 58.821 -0.050 RESID 151 (K): CB 32.741 32.741 32.104 0.637 RESID 152 (E): N 115.868 115.868 119.273 -3.405 RESID 152 (E): HA 4.053 4.053 4.191 -0.138 RESID 152 (E): CA 58.656 58.656 58.347 0.309 RESID 152 (E): CB 29.753 29.753 29.908 -0.155 RESID 153 (I): N 110.437 110.437 116.545 -6.108 RESID 153 (I): HA 4.176 4.176 4.096 0.080 RESID 153 (I): CA 61.034 61.034 62.348 -1.314 RESID 153 (I): CB 39.272 39.272 40.178 -0.906 RESID 154 (H): N 117.779 117.779 118.133 -0.354 RESID 154 (H): HA 5.174 5.174 5.020 0.154 RESID 154 (H): CA 51.616 51.616 52.798 -1.182 RESID 154 (H): CB 28.547 28.547 31.179 -2.632 N HA C CA CB H RESID 4 (E): 1.331 -0.171 ----- 1.070 -0.850 ----- RESID 5 (L): -1.243 0.076 ----- -0.713 -0.560 ----- RESID 6 (T): 3.440 -0.086 ----- 0.146 0.133 ----- RESID 7 (T): -0.485 0.421 ----- -2.569 0.525 ----- RESID 8 (Q): 1.829 ----- ----- -0.113 ----- ----- RESID 9 (D): -1.129 -0.136 ----- 0.033 -0.753 ----- RESID 10 (G): 0.027 ----- ----- -0.167 ----- ----- RESID 11 (E): -1.265 -0.250 ----- 0.244 1.024 ----- RESID 12 (D): 6.603 -0.076 ----- 1.508 -0.269 ----- RESID 13 (F): 7.235 0.004 ----- 3.592 0.789 ----- RESID 14 (K): -2.055 -0.448 ----- 1.402 -0.429 ----- RESID 15 (S): -1.948 0.050 ----- -0.824 -0.634 ----- RESID 16 (F): 3.882 -0.200 ----- 0.726 -1.222 ----- RESID 17 (L): 0.616 -0.517 ----- -0.369 0.077 ----- RESID 18 (D): -3.065 -0.128 ----- -0.962 -0.383 ----- RESID 19 (K): 0.755 -0.356 ----- 0.060 -0.357 ----- RESID 20 (F): -0.107 -0.246 ----- 1.520 1.342 ----- RESID 21 (T): -8.745 0.281 ----- -2.670 ----- ----- RESID 22 (S): -3.751 -0.240 ----- -0.442 0.438 ----- RESID 23 (S): -1.502 -0.048 ----- -2.109 -2.322 ----- RESID 24 (A): 6.345 -0.132 ----- 0.093 0.622 ----- RESID 25 (A): -3.322 -0.225 ----- 0.487 0.394 ----- RESID 26 (F): -0.283 -0.182 ----- 1.988 0.100 ----- RESID 27 (Q): 2.619 -0.547 ----- 0.918 -1.292 ----- RESID 28 (Y): -6.127 0.226 ----- 1.722 0.809 ----- RESID 29 (T): -6.210 0.309 ----- 0.604 2.263 ----- RESID 30 (R): -1.950 1.331 ----- -2.009 3.324 ----- RESID 31 (V): 0.150 -0.486 ----- 0.660 -2.196 ----- RESID 32 (K): 2.750 -0.354 ----- -0.286 -3.188 ----- RESID 33 (F): 0.475 -0.393 ----- 0.795 0.841 ----- RESID 34 (P): ----- 0.334 ----- -1.149 1.079 ----- RESID 35 (L): 1.795 -0.248 ----- 1.361 -3.310 ----- RESID 36 (K): -3.161 -0.301 ----- 2.373 0.144 ----- RESID 37 (T): 3.502 -0.017 ----- 1.312 ----- ----- RESID 38 (P): ----- 0.317 ----- -0.655 -0.126 ----- RESID 39 (I): -0.094 0.059 ----- -0.683 ----- ----- RESID 40 (T): 1.330 -0.071 ----- 0.995 -1.251 ----- RESID 41 (L): 2.530 0.340 ----- -0.930 -1.736 ----- RESID 42 (L): -2.163 0.131 ----- -1.058 1.286 ----- RESID 43 (A): -6.171 0.001 ----- -0.680 0.422 ----- RESID 44 (D): -1.082 -0.038 ----- -0.615 -0.500 ----- RESID 45 (D): -3.487 -0.159 ----- -0.667 -0.793 ----- RESID 46 (G): -1.369 ----- ----- -0.237 ----- ----- RESID 47 (E): 0.220 0.118 ----- 0.660 2.563 ----- RESID 48 (T): -0.672 -0.156 ----- 0.815 -0.715 ----- RESID 49 (E): -4.430 0.242 ----- -1.620 0.975 ----- RESID 50 (K): -4.598 -0.116 ----- -0.845 0.077 ----- RESID 51 (T): -2.011 0.379 ----- -1.678 1.216 ----- RESID 52 (F): 2.461 0.079 ----- -1.532 -1.168 ----- RESID 53 (P): ----- -0.035 ----- -0.602 0.419 ----- RESID 54 (F): 1.712 0.463 ----- -3.099 -2.858 ----- RESID 55 (T): -6.081 0.030 ----- 0.896 -2.048 ----- RESID 56 (K): -0.504 -1.717 ----- -0.294 1.234 ----- RESID 57 (E): -0.105 0.159 ----- -1.988 -2.528 ----- RESID 58 (K): -1.460 0.620 ----- 0.211 0.915 ----- RESID 59 (W): -5.356 -0.174 ----- 0.492 1.878 ----- RESID 60 (P): ----- -0.314 ----- -2.735 -2.383 ----- RESID 61 (L): -0.919 -0.696 ----- 0.078 -0.521 ----- RESID 62 (L): 0.700 -0.206 ----- 0.116 0.745 ----- RESID 63 (D): -1.452 0.115 ----- -1.483 -0.972 ----- RESID 64 (S): -2.876 -0.363 ----- -0.232 -0.776 ----- RESID 65 (E): 0.923 -0.214 ----- -0.392 -0.609 ----- RESID 66 (T): 4.120 -0.640 ----- 2.656 -1.339 ----- RESID 67 (M): -6.631 -0.517 ----- -2.187 -5.110 ----- RESID 68 (K): -2.605 -0.012 ----- -0.345 1.067 ----- RESID 69 (E): 1.255 -0.322 ----- -0.082 -0.483 ----- RESID 70 (E): -2.678 -0.004 ----- 0.746 0.291 ----- RESID 71 (R): -0.005 0.097 ----- 0.414 0.527 ----- RESID 72 (I): -1.154 0.278 ----- -1.470 1.362 ----- RESID 73 (T): 2.520 -0.104 ----- 0.980 -0.544 ----- RESID 74 (Q): -2.344 -0.223 ----- -0.409 -1.556 ----- RESID 75 (E): 4.009 -0.295 ----- 2.022 -0.624 ----- RESID 76 (E): -7.631 -0.163 ----- 0.986 -0.095 ----- RESID 77 (G): -1.908 ----- ----- -0.139 ----- ----- RESID 78 (G): 1.389 ----- ----- -0.177 ----- ----- RESID 79 (I): -0.477 0.398 ----- -0.961 1.462 ----- RESID 80 (Y): 1.237 0.218 ----- -0.976 1.982 ----- RESID 81 (V): 0.107 0.192 ----- 0.253 -0.716 ----- RESID 82 (S): 2.125 0.130 ----- -2.106 0.428 ----- RESID 83 (K): -3.047 -0.087 ----- 0.145 -1.974 ----- RESID 84 (F): 1.920 0.184 ----- 0.964 -1.558 ----- RESID 85 (T): 4.907 -0.146 ----- -0.581 -1.564 ----- RESID 86 (L): -1.367 -0.032 ----- 0.813 0.478 ----- RESID 87 (N): 8.540 0.439 ----- -1.122 -0.159 ----- RESID 88 (E): -1.192 0.084 ----- 0.515 -0.582 ----- RESID 89 (P): ----- -0.269 ----- 1.050 0.010 ----- RESID 90 (K): -7.926 0.208 ----- -0.725 -0.683 ----- RESID 91 (H): 2.804 0.008 ----- -0.691 -0.671 ----- RESID 92 (K): 0.253 0.461 ----- -1.041 0.219 ----- RESID 93 (I): 1.808 0.662 ----- 0.762 -1.118 ----- RESID 94 (F): 0.989 -0.270 ----- 0.184 ----- ----- RESID 95 (E): -0.084 0.314 ----- 1.069 1.727 ----- RESID 96 (A): 2.171 0.492 ----- -1.042 1.941 ----- RESID 97 (G): -1.379 ----- ----- 0.751 ----- ----- RESID 98 (Y): -1.110 0.271 ----- -0.192 -0.518 ----- RESID 99 (E): 0.485 -0.028 ----- -0.582 0.079 ----- RESID 100 (E): -2.337 -0.315 ----- 0.404 -2.712 ----- RESID 101 (S): -2.286 0.310 ----- -1.834 0.856 ----- RESID 102 (E): -0.339 0.006 ----- 0.003 -0.341 ----- RESID 103 (V): 3.912 0.056 ----- 0.033 -0.414 ----- RESID 104 (D): 0.880 -0.150 ----- 0.331 -1.405 ----- RESID 105 (L): -0.287 -0.126 ----- 0.246 0.421 ----- RESID 106 (R): 2.141 0.431 ----- -0.107 -0.952 ----- RESID 107 (V): 6.238 0.204 ----- 1.006 -1.338 ----- RESID 108 (E): 3.882 0.385 ----- -0.055 -1.166 ----- RESID 109 (F): 3.556 0.492 ----- 0.342 1.042 ----- RESID 110 (E): 1.324 0.068 ----- 0.970 1.192 ----- RESID 111 (L): 5.251 -0.092 ----- -1.114 -1.697 ----- RESID 112 (Q): -0.097 0.336 ----- 0.561 -0.747 ----- RESID 113 (A): -2.258 0.020 ----- 0.110 -0.519 ----- RESID 114 (D): -2.059 -0.047 ----- -2.095 -1.369 ----- RESID 115 (G): 1.214 ----- ----- 0.372 ----- ----- RESID 116 (K): -0.754 -0.017 ----- -1.293 1.532 ----- RESID 117 (W): -4.387 ----- ----- -1.004 ----- ----- RESID 118 (Y): -7.264 0.471 ----- -1.619 0.342 ----- RESID 119 (V): -4.571 -0.138 ----- -0.107 ----- ----- RESID 120 (V): -4.634 0.225 ----- -0.661 0.562 ----- RESID 121 (D): -1.629 0.273 ----- -0.189 -0.602 ----- RESID 122 (C): -0.483 0.718 ----- -1.657 1.437 ----- RESID 123 (Y): -1.414 -0.062 ----- -0.194 -0.646 ----- RESID 124 (T): 0.385 0.004 ----- -1.348 -2.554 ----- RESID 125 (G): 2.074 ----- ----- -0.300 ----- ----- RESID 126 (W): -1.527 -0.006 ----- 2.003 -0.022 ----- RESID 127 (Y): -0.532 0.341 ----- -3.703 0.440 ----- RESID 128 (G): -2.469 ----- ----- 1.617 ----- ----- RESID 129 (Y): -3.772 0.019 ----- 1.219 2.130 ----- RESID 130 (D): -5.185 -0.346 ----- -1.706 -4.250 ----- RESID 131 (L): 1.589 -0.413 ----- 1.546 0.603 ----- RESID 132 (P): ----- 0.067 ----- 65.173 -0.616 ----- RESID 133 (I): 3.370 0.031 ----- 1.425 -0.142 ----- RESID 134 (G): 0.526 ----- ----- -0.042 ----- ----- RESID 135 (E): -5.771 0.564 ----- -2.358 1.319 ----- RESID 136 (L): 2.413 0.217 ----- 1.277 -0.571 ----- RESID 137 (K): -0.359 0.094 ----- 0.771 -0.570 ----- RESID 138 (Q): 0.694 -0.030 ----- -0.620 0.239 ----- RESID 139 (T): 0.200 0.649 ----- 0.827 -0.027 ----- RESID 140 (I): -1.224 -0.043 ----- 0.539 0.870 ----- RESID 141 (Q): 0.091 0.126 ----- -0.558 -1.077 ----- RESID 142 (N): 1.845 0.050 ----- 0.152 -0.564 ----- RESID 143 (V): 3.330 -0.598 ----- 0.725 -0.062 ----- RESID 144 (K): 1.689 -0.127 ----- 0.648 -0.197 ----- RESID 145 (E): -0.242 -0.060 ----- 0.362 -0.769 ----- RESID 146 (E): 0.388 0.248 ----- -0.629 -1.360 ----- RESID 147 (N): 2.008 -0.048 ----- -1.574 -0.449 ----- RESID 148 (A): -0.391 0.051 ----- -0.216 -0.735 ----- RESID 149 (A): -0.135 0.109 ----- 0.283 -0.670 ----- RESID 150 (F): -0.641 -0.066 ----- 0.279 -0.753 ----- RESID 151 (K): -2.828 -0.573 ----- -0.050 0.637 ----- RESID 152 (E): -3.405 -0.138 ----- 0.309 -0.155 ----- RESID 153 (I): -6.108 0.080 ----- -1.314 -0.906 ----- RESID 154 (H): -0.354 0.154 ----- -1.182 -2.632 ----- DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 146 Average Difference: 0.413 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 150 Average Difference: -0.015 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.417 ppm Count: 152 Average Difference: -0.303 +/- 5.426 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 136 Average Difference: 0.281 +/- 1.323 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 3 (S): N 114.847 114.847 116.535 -1.688 RESID 3 (S): HA 4.463 4.463 4.452 0.011 RESID 3 (S): CA 58.340 58.340 59.213 -0.873 RESID 3 (S): CB 63.457 63.457 63.782 -0.326 RESID 4 (E): N 121.498 121.498 122.413 -0.915 RESID 4 (E): HA 4.332 4.332 4.516 -0.184 RESID 4 (E): CA 56.443 56.443 55.884 0.559 RESID 4 (E): CB 29.966 29.966 31.201 -1.235 RESID 5 (L): N 121.589 121.589 120.073 1.516 RESID 5 (L): HA 4.437 4.437 4.693 -0.256 RESID 5 (L): CA 55.019 55.019 55.106 -0.087 RESID 5 (L): CB 42.243 42.243 42.950 -0.707 RESID 6 (T): N 113.708 113.708 113.510 0.198 RESID 6 (T): HA 4.470 4.470 4.446 0.024 RESID 6 (T): CA 61.409 61.409 62.100 -0.691 RESID 6 (T): CB 69.544 69.544 68.755 0.789 RESID 7 (T): N 114.945 114.945 117.851 -2.906 RESID 7 (T): HA 4.415 4.415 4.054 0.361 RESID 7 (T): CA 61.435 61.435 63.039 -1.604 RESID 7 (T): CB 69.506 69.506 68.577 0.929 RESID 8 (Q): N 121.368 121.368 119.725 1.643 RESID 8 (Q): CA 55.684 55.684 57.441 -1.757 RESID 9 (D): N 120.595 120.595 121.811 -1.216 RESID 9 (D): HA 4.647 4.647 4.722 -0.075 RESID 9 (D): CA 54.115 54.115 53.848 0.267 RESID 9 (D): CB 41.328 41.328 41.112 0.216 RESID 10 (G): N 106.984 106.984 113.326 -6.342 RESID 10 (G): CA 44.495 44.495 45.099 -0.604 RESID 11 (E): N 120.879 120.879 121.139 -0.260 RESID 11 (E): HA 4.189 4.189 4.528 -0.339 RESID 11 (E): CA 56.510 56.510 55.157 1.353 RESID 11 (E): CB 33.069 33.069 32.040 1.029 RESID 12 (D): N 126.686 126.686 122.726 3.960 RESID 12 (D): HA 4.750 4.750 4.574 0.176 RESID 12 (D): CA 54.347 54.347 54.812 -0.465 RESID 12 (D): CB 42.771 42.771 41.646 1.125 RESID 13 (F): N 128.055 128.055 124.085 3.970 RESID 13 (F): HA 3.412 3.412 3.542 -0.130 RESID 13 (F): CA 62.551 62.551 61.169 1.381 RESID 13 (F): CB 38.833 38.833 39.237 -0.404 RESID 14 (K): N 117.498 117.498 118.353 -0.855 RESID 14 (K): HA 3.581 3.581 3.663 -0.082 RESID 14 (K): CA 59.461 59.461 58.837 0.624 RESID 14 (K): CB 31.344 31.344 31.133 0.211 RESID 15 (S): N 113.775 113.775 113.160 0.615 RESID 15 (S): HA 4.167 4.167 4.233 -0.066 RESID 15 (S): CA 61.099 61.099 60.950 0.149 RESID 15 (S): CB 62.428 62.428 62.499 -0.071 RESID 16 (F): N 122.292 122.292 119.269 3.023 RESID 16 (F): HA 4.290 4.290 4.443 -0.153 RESID 16 (F): CA 59.773 59.773 59.227 0.546 RESID 16 (F): CB 37.175 37.175 38.208 -1.033 RESID 17 (L): N 122.472 122.472 121.652 0.820 RESID 17 (L): HA 2.850 2.850 3.373 -0.523 RESID 17 (L): CA 56.619 56.619 57.577 -0.958 RESID 17 (L): CB 40.462 40.462 39.892 0.570 RESID 18 (D): N 117.331 117.331 119.362 -2.031 RESID 18 (D): HA 4.115 4.115 4.359 -0.244 RESID 18 (D): CA 56.395 56.395 57.607 -1.212 RESID 18 (D): CB 40.353 40.353 40.359 -0.006 RESID 19 (K): N 120.032 120.032 119.367 0.665 RESID 19 (K): HA 3.677 3.677 3.948 -0.271 RESID 19 (K): CA 59.067 59.067 59.310 -0.243 RESID 19 (K): CB 31.936 31.936 32.086 -0.150 RESID 20 (F): N 119.607 119.607 119.749 -0.142 RESID 20 (F): HA 4.109 4.109 4.311 -0.202 RESID 20 (F): CA 62.090 62.090 61.342 0.748 RESID 20 (F): CB 40.469 40.469 39.253 1.216 RESID 21 (T): N 101.473 101.473 109.464 -7.991 RESID 21 (T): HA 4.259 4.259 4.340 -0.081 RESID 21 (T): CA 61.774 61.774 63.698 -1.924 RESID 22 (S): N 111.453 111.453 115.299 -3.846 RESID 22 (S): HA 4.165 4.165 3.698 0.467 RESID 22 (S): CA 58.215 58.215 57.225 0.990 RESID 22 (S): CB 64.570 64.570 64.439 0.132 RESID 23 (S): N 114.184 114.184 115.070 -0.886 RESID 23 (S): HA 4.764 4.764 4.907 -0.143 RESID 23 (S): CA 55.669 55.669 56.447 -0.778 RESID 23 (S): CB 64.011 64.011 64.338 -0.327 RESID 24 (A): N 133.370 133.370 130.995 2.375 RESID 24 (A): HA 3.956 3.956 4.157 -0.201 RESID 24 (A): CA 55.106 55.106 56.082 -0.976 RESID 24 (A): CB 19.835 19.835 19.255 0.580 RESID 25 (A): N 117.430 117.430 120.279 -2.849 RESID 25 (A): HA 4.317 4.317 4.393 -0.076 RESID 25 (A): CA 55.201 55.201 54.372 0.829 RESID 25 (A): CB 18.349 18.349 18.331 0.018 RESID 26 (F): N 116.042 116.042 117.919 -1.877 RESID 26 (F): HA 4.310 4.310 4.339 -0.029 RESID 26 (F): CA 60.759 60.759 61.392 -0.633 RESID 26 (F): CB 39.310 39.310 39.372 -0.062 RESID 27 (Q): N 121.820 121.820 120.125 1.695 RESID 27 (Q): HA 3.391 3.391 3.929 -0.538 RESID 27 (Q): CA 60.094 60.094 59.769 0.325 RESID 27 (Q): CB 27.457 27.457 28.379 -0.922 RESID 28 (Y): N 111.517 111.517 116.107 -4.590 RESID 28 (Y): HA 4.130 4.130 3.959 0.171 RESID 28 (Y): CA 62.357 62.357 59.691 2.666 RESID 28 (Y): CB 38.568 38.568 37.831 0.737 RESID 29 (T): N 106.324 106.324 111.143 -4.819 RESID 29 (T): HA 4.489 4.489 4.269 0.220 RESID 29 (T): CA 63.765 63.765 63.525 0.240 RESID 29 (T): CB 69.568 69.568 69.216 0.352 RESID 30 (R): N 117.696 117.696 120.196 -2.500 RESID 30 (R): HA 4.701 4.701 3.138 1.563 RESID 30 (R): CA 52.760 52.760 54.294 -1.534 RESID 30 (R): CB 35.047 35.047 30.218 4.829 RESID 31 (V): N 119.395 119.395 119.230 0.165 RESID 31 (V): HA 4.230 4.230 4.368 -0.138 RESID 31 (V): CA 61.191 61.191 60.168 1.023 RESID 31 (V): CB 32.173 32.173 34.528 -2.355 RESID 32 (K): N 126.124 126.124 125.423 0.701 RESID 32 (K): HA 4.184 4.184 4.522 -0.338 RESID 32 (K): CA 53.958 53.958 54.656 -0.698 RESID 32 (K): CB 31.112 31.112 34.091 -2.979 RESID 33 (F): N 119.303 119.303 118.389 0.914 RESID 33 (F): HA 4.514 4.514 4.873 -0.359 RESID 33 (F): CA 56.272 56.272 55.404 0.868 RESID 33 (F): CB 40.378 40.378 40.029 0.349 RESID 34 (P): HA 4.968 4.968 4.827 0.141 RESID 34 (P): CA 61.633 61.633 62.974 -1.341 RESID 34 (P): CB 33.732 33.732 32.714 1.018 RESID 35 (L): N 120.016 120.016 119.393 0.623 RESID 35 (L): HA 4.222 4.222 4.491 -0.269 RESID 35 (L): CA 54.840 54.840 53.778 1.062 RESID 35 (L): CB 41.244 41.244 42.057 -0.813 RESID 36 (K): N 117.066 117.066 117.494 -0.428 RESID 36 (K): HA 3.975 3.975 4.477 -0.502 RESID 36 (K): CA 60.247 60.247 57.131 3.116 RESID 36 (K): CB 32.832 32.832 33.937 -1.105 RESID 37 (T): N 117.574 117.574 118.904 -1.330 RESID 37 (T): HA 4.797 4.797 4.858 -0.061 RESID 37 (T): CA 60.396 60.396 60.230 0.166 RESID 38 (P): HA 5.019 5.019 4.693 0.326 RESID 38 (P): CA 61.923 61.923 62.380 -0.458 RESID 38 (P): CB 32.631 32.631 32.883 -0.252 RESID 39 (I): N 119.949 119.949 119.124 0.825 RESID 39 (I): HA 4.239 4.239 4.401 -0.162 RESID 39 (I): CA 62.133 62.133 63.284 -1.151 RESID 40 (T): N 123.962 123.962 124.373 -0.411 RESID 40 (T): HA 5.057 5.057 5.362 -0.305 RESID 40 (T): CA 62.262 62.262 61.687 0.575 RESID 40 (T): CB 69.891 69.891 70.313 -0.422 RESID 41 (L): N 125.633 125.633 123.498 2.135 RESID 41 (L): HA 5.102 5.102 5.094 0.008 RESID 41 (L): CA 52.638 52.638 52.859 -0.221 RESID 41 (L): CB 45.180 45.180 44.544 0.636 RESID 42 (L): N 120.788 120.788 124.033 -3.245 RESID 42 (L): HA 4.748 4.748 4.637 0.111 RESID 42 (L): CA 53.724 53.724 52.335 1.389 RESID 42 (L): CB 44.384 44.384 39.532 4.852 RESID 43 (A): N 123.073 123.073 123.786 -0.713 RESID 43 (A): HA 4.430 4.430 3.955 0.475 RESID 43 (A): CA 51.288 51.288 53.716 -2.428 RESID 43 (A): CB 20.014 20.014 18.399 1.615 RESID 44 (D): N 118.196 118.196 120.627 -2.431 RESID 44 (D): HA 4.426 4.426 4.743 -0.317 RESID 44 (D): CA 56.028 56.028 55.047 0.981 RESID 44 (D): CB 40.210 40.210 39.157 1.053 RESID 45 (D): N 115.018 115.018 117.965 -2.947 RESID 45 (D): HA 4.469 4.469 4.719 -0.250 RESID 45 (D): CA 53.794 53.794 54.746 -0.952 RESID 45 (D): CB 39.864 39.864 43.703 -3.839 RESID 46 (G): N 107.499 107.499 108.664 -1.165 RESID 46 (G): CA 45.914 45.914 45.449 0.465 RESID 47 (E): N 117.331 117.331 119.045 -1.714 RESID 47 (E): HA 4.531 4.531 4.495 0.036 RESID 47 (E): CA 56.938 56.938 55.694 1.244 RESID 47 (E): CB 33.133 33.133 31.797 1.336 RESID 48 (T): N 118.462 118.462 116.559 1.903 RESID 48 (T): HA 4.243 4.243 4.501 -0.258 RESID 48 (T): CA 62.834 62.834 61.591 1.243 RESID 48 (T): CB 68.649 68.649 70.437 -1.788 RESID 49 (E): N 123.834 123.834 127.536 -3.702 RESID 49 (E): HA 4.945 4.945 4.415 0.530 RESID 49 (E): CA 55.358 55.358 56.901 -1.543 RESID 49 (E): CB 31.395 31.395 28.502 2.893 RESID 50 (K): N 122.868 122.868 125.238 -2.370 RESID 50 (K): HA 4.641 4.641 4.586 0.055 RESID 50 (K): CA 54.111 54.111 55.991 -1.880 RESID 50 (K): CB 35.312 35.312 33.980 1.332 RESID 51 (T): N 111.386 111.386 113.649 -2.263 RESID 51 (T): HA 5.619 5.619 5.620 -0.001 RESID 51 (T): CA 58.980 58.980 60.188 -1.208 RESID 51 (T): CB 71.277 71.277 70.525 0.752 RESID 52 (F): N 120.631 120.631 119.835 0.796 RESID 52 (F): HA 4.963 4.963 4.857 0.106 RESID 52 (F): CA 54.129 54.129 55.462 -1.333 RESID 52 (F): CB 41.049 41.049 42.090 -1.041 RESID 53 (P): HA 4.448 4.448 4.505 -0.057 RESID 53 (P): CA 62.489 62.489 62.918 -0.429 RESID 53 (P): CB 32.240 32.240 31.373 0.867 RESID 54 (F): N 128.034 128.034 126.135 1.899 RESID 54 (F): HA 4.828 4.828 4.397 0.431 RESID 54 (F): CA 55.509 55.509 59.628 -4.119 RESID 54 (F): CB 37.028 37.028 40.036 -3.008 RESID 55 (T): N 111.757 111.757 119.053 -7.296 RESID 55 (T): HA 4.413 4.413 3.519 0.894 RESID 55 (T): CA 60.578 60.578 60.086 0.492 RESID 55 (T): CB 69.447 69.447 70.328 -0.881 RESID 56 (K): N 118.734 118.734 120.576 -1.842 RESID 56 (K): HA 2.482 2.482 4.094 -1.612 RESID 56 (K): CA 59.381 59.381 60.133 -0.752 RESID 56 (K): CB 33.250 33.250 32.224 1.026 RESID 57 (E): N 119.675 119.675 118.748 0.927 RESID 57 (E): HA 4.269 4.269 4.030 0.239 RESID 57 (E): CA 57.152 57.152 59.014 -1.862 RESID 57 (E): CB 26.950 26.950 29.666 -2.716 RESID 58 (K): N 114.700 114.700 114.267 0.433 RESID 58 (K): HA 4.312 4.312 4.548 -0.236 RESID 58 (K): CA 55.595 55.595 54.573 1.022 RESID 58 (K): CB 32.011 32.011 31.634 0.377 RESID 59 (W): N 118.204 118.204 124.726 -6.522 RESID 59 (W): HA 5.099 5.099 5.235 -0.136 RESID 59 (W): CA 55.577 55.577 55.218 0.359 RESID 59 (W): CB 32.037 32.037 30.388 1.649 RESID 60 (P): HA 4.263 4.263 4.304 -0.041 RESID 60 (P): CA 59.721 59.721 62.610 -2.889 RESID 60 (P): CB 29.849 29.849 32.161 -2.312 RESID 61 (L): N 123.758 123.758 122.308 1.450 RESID 61 (L): HA 3.639 3.639 4.207 -0.568 RESID 61 (L): CA 54.875 54.875 54.065 0.810 RESID 61 (L): CB 40.815 40.815 41.274 -0.459 RESID 62 (L): N 124.052 124.052 124.184 -0.132 RESID 62 (L): HA 4.355 4.355 4.438 -0.083 RESID 62 (L): CA 53.992 53.992 54.083 -0.091 RESID 62 (L): CB 44.686 44.686 43.602 1.084 RESID 63 (D): N 117.271 117.271 119.892 -2.621 RESID 63 (D): HA 5.033 5.033 5.185 -0.152 RESID 63 (D): CA 51.101 51.101 52.982 -1.881 RESID 63 (D): CB 43.345 43.345 44.239 -0.894 RESID 64 (S): N 112.856 112.856 116.119 -3.263 RESID 64 (S): HA 3.865 3.865 4.175 -0.310 RESID 64 (S): CA 60.910 60.910 62.233 -1.323 RESID 64 (S): CB 62.378 62.378 63.323 -0.945 RESID 65 (E): N 120.070 120.070 119.855 0.215 RESID 65 (E): HA 4.018 4.018 4.241 -0.223 RESID 65 (E): CA 58.343 58.343 58.699 -0.356 RESID 65 (E): CB 28.887 28.887 28.972 -0.085 RESID 66 (T): N 115.852 115.852 113.789 2.063 RESID 66 (T): HA 3.991 3.991 4.475 -0.484 RESID 66 (T): CA 65.804 65.804 63.436 2.368 RESID 66 (T): CB 68.451 68.451 69.312 -0.861 RESID 67 (M): N 113.585 113.585 119.862 -6.277 RESID 67 (M): HA 4.267 4.267 4.291 -0.024 RESID 67 (M): CA 52.135 52.135 53.314 -1.179 RESID 67 (M): CB 28.963 28.963 33.462 -4.499 RESID 68 (K): N 118.462 118.462 120.628 -2.166 RESID 68 (K): HA 4.370 4.370 4.409 -0.039 RESID 68 (K): CA 55.482 55.482 55.795 -0.314 RESID 68 (K): CB 34.179 34.179 33.079 1.100 RESID 69 (E): N 121.700 121.700 123.122 -1.422 RESID 69 (E): HA 4.524 4.524 5.049 -0.525 RESID 69 (E): CA 55.942 55.942 55.990 -0.048 RESID 69 (E): CB 30.424 30.424 31.440 -1.016 RESID 70 (E): N 123.445 123.445 123.042 0.403 RESID 70 (E): HA 4.697 4.697 4.603 0.094 RESID 70 (E): CA 55.473 55.473 55.341 0.132 RESID 70 (E): CB 33.162 33.162 32.442 0.720 RESID 71 (R): N 122.150 122.150 121.940 0.210 RESID 71 (R): HA 5.151 5.151 5.015 0.136 RESID 71 (R): CA 55.448 55.448 55.166 0.282 RESID 71 (R): CB 31.703 31.703 31.167 0.536 RESID 72 (I): N 125.686 125.686 127.579 -1.893 RESID 72 (I): HA 4.596 4.596 4.269 0.327 RESID 72 (I): CA 59.512 59.512 60.753 -1.241 RESID 72 (I): CB 41.095 41.095 37.690 3.405 RESID 73 (T): N 121.600 121.600 122.861 -1.261 RESID 73 (T): HA 4.603 4.603 4.314 0.289 RESID 73 (T): CA 61.937 61.937 62.437 -0.500 RESID 73 (T): CB 68.669 68.669 69.042 -0.373 RESID 74 (Q): N 124.607 124.607 126.770 -2.163 RESID 74 (Q): HA 4.581 4.581 4.597 -0.016 RESID 74 (Q): CA 54.689 54.689 54.157 0.532 RESID 74 (Q): CB 29.490 29.490 31.160 -1.670 RESID 75 (E): N 122.962 122.962 119.933 3.029 RESID 75 (E): HA 4.059 4.059 4.358 -0.299 RESID 75 (E): CA 58.845 58.845 57.482 1.363 RESID 75 (E): CB 29.573 29.573 30.109 -0.536 RESID 76 (E): N 115.466 115.466 119.744 -4.278 RESID 76 (E): HA 4.308 4.308 4.278 0.030 RESID 76 (E): CA 56.777 56.777 57.239 -0.462 RESID 76 (E): CB 29.072 29.072 29.649 -0.577 RESID 77 (G): N 106.771 106.771 109.049 -2.278 RESID 77 (G): CA 45.014 45.014 44.705 0.310 RESID 78 (G): N 108.535 108.535 106.221 2.314 RESID 78 (G): CA 44.707 44.707 44.157 0.550 RESID 79 (I): N 121.066 121.066 121.568 -0.502 RESID 79 (I): HA 4.807 4.807 4.454 0.353 RESID 79 (I): CA 60.343 60.343 61.802 -1.459 RESID 79 (I): CB 39.220 39.220 37.665 1.555 RESID 80 (Y): N 130.709 130.709 129.982 0.727 RESID 80 (Y): HA 4.264 4.264 4.429 -0.165 RESID 80 (Y): CA 58.161 58.161 58.872 -0.711 RESID 80 (Y): CB 40.621 40.621 39.482 1.139 RESID 81 (V): N 126.965 126.965 126.071 0.894 RESID 81 (V): HA 4.854 4.854 4.680 0.174 RESID 81 (V): CA 60.457 60.457 60.703 -0.246 RESID 81 (V): CB 35.004 35.004 35.821 -0.817 RESID 82 (S): N 120.914 120.914 119.145 1.769 RESID 82 (S): HA 5.185 5.185 5.070 0.115 RESID 82 (S): CA 55.260 55.260 57.593 -2.333 RESID 82 (S): CB 64.785 64.785 63.852 0.933 RESID 83 (K): N 119.415 119.415 122.603 -3.188 RESID 83 (K): HA 4.778 4.778 4.977 -0.199 RESID 83 (K): CA 54.759 54.759 54.867 -0.108 RESID 83 (K): CB 35.514 35.514 37.788 -2.274 RESID 84 (F): N 119.220 119.220 118.146 1.074 RESID 84 (F): HA 5.441 5.441 5.307 0.134 RESID 84 (F): CA 58.414 58.414 57.112 1.302 RESID 84 (F): CB 37.523 37.523 39.675 -2.152 RESID 85 (T): N 119.257 119.257 117.108 2.149 RESID 85 (T): HA 4.057 4.057 4.393 -0.336 RESID 85 (T): CA 62.660 62.660 61.815 0.845 RESID 85 (T): CB 67.698 67.698 69.722 -2.024 RESID 86 (L): N 121.612 121.612 122.287 -0.675 RESID 86 (L): HA 4.598 4.598 4.769 -0.171 RESID 86 (L): CA 55.245 55.245 54.795 0.449 RESID 86 (L): CB 44.657 44.657 45.294 -0.637 RESID 87 (N): N 127.684 127.684 119.614 8.070 RESID 87 (N): HA 5.011 5.011 4.649 0.362 RESID 87 (N): CA 51.299 51.299 52.458 -1.159 RESID 87 (N): CB 38.595 38.595 39.043 -0.448 RESID 88 (E): N 120.509 120.509 121.243 -0.734 RESID 88 (E): HA 4.857 4.857 4.312 0.545 RESID 88 (E): CA 54.382 54.382 56.233 -1.851 RESID 88 (E): CB 29.808 29.808 30.126 -0.318 RESID 89 (P): HA 4.381 4.381 4.359 0.022 RESID 89 (P): CA 65.898 65.898 65.039 0.859 RESID 89 (P): CB 32.351 32.351 32.124 0.227 RESID 90 (K): N 107.288 107.288 113.743 -6.455 RESID 90 (K): HA 4.684 4.684 4.795 -0.111 RESID 90 (K): CA 54.979 54.979 55.551 -0.572 RESID 90 (K): CB 32.994 32.994 33.953 -0.959 RESID 91 (H): N 119.523 119.523 118.355 1.168 RESID 91 (H): HA 5.777 5.777 5.398 0.379 RESID 91 (H): CA 53.705 53.705 54.370 -0.665 RESID 91 (H): CB 32.194 32.194 32.332 -0.138 RESID 92 (K): N 122.527 122.527 125.877 -3.350 RESID 92 (K): HA 5.129 5.129 4.830 0.299 RESID 92 (K): CA 54.291 54.291 55.528 -1.237 RESID 92 (K): CB 37.479 37.479 36.748 0.731 RESID 93 (I): N 121.564 121.564 125.561 -3.997 RESID 93 (I): HA 5.310 5.310 5.005 0.305 RESID 93 (I): CA 61.137 61.137 60.783 0.354 RESID 93 (I): CB 41.088 41.088 41.531 -0.443 RESID 94 (F): N 128.955 128.955 129.415 -0.460 RESID 94 (F): HA 4.900 4.900 5.280 -0.380 RESID 94 (F): CA 55.843 55.843 55.661 0.182 RESID 95 (E): N 124.809 124.809 124.424 0.385 RESID 95 (E): HA 5.418 5.418 5.185 0.233 RESID 95 (E): CA 54.481 54.481 53.500 0.981 RESID 95 (E): CB 35.160 35.160 33.287 1.873 RESID 96 (A): N 123.759 123.759 122.049 1.710 RESID 96 (A): HA 5.379 5.379 4.800 0.579 RESID 96 (A): CA 49.541 49.541 51.113 -1.572 RESID 96 (A): CB 23.830 23.830 21.869 1.961 RESID 97 (G): N 106.592 106.592 107.292 -0.700 RESID 97 (G): CA 45.435 45.435 44.682 0.753 RESID 98 (Y): N 119.250 119.250 120.198 -0.948 RESID 98 (Y): HA 4.818 4.818 4.774 0.044 RESID 98 (Y): CA 59.387 59.387 58.162 1.225 RESID 98 (Y): CB 38.122 38.122 39.001 -0.879 RESID 99 (E): N 123.080 123.080 124.290 -1.210 RESID 99 (E): HA 4.009 4.009 4.078 -0.069 RESID 99 (E): CA 58.409 58.409 59.076 -0.667 RESID 99 (E): CB 30.254 30.254 29.965 0.289 RESID 100 (E): N 116.459 116.459 116.371 0.088 RESID 100 (E): HA 4.036 4.036 4.544 -0.508 RESID 100 (E): CA 57.404 57.404 56.021 1.383 RESID 100 (E): CB 27.576 27.576 30.367 -2.792 RESID 101 (S): N 113.069 113.069 115.076 -2.007 RESID 101 (S): HA 4.839 4.839 4.665 0.174 RESID 101 (S): CA 56.024 56.024 57.460 -1.436 RESID 101 (S): CB 64.806 64.806 65.115 -0.309 RESID 102 (E): N 120.439 120.439 121.478 -1.039 RESID 102 (E): HA 4.389 4.389 4.449 -0.060 RESID 102 (E): CA 55.804 55.804 56.197 -0.393 RESID 102 (E): CB 29.985 29.985 30.533 -0.548 RESID 103 (V): N 118.899 118.899 116.458 2.441 RESID 103 (V): HA 4.086 4.086 4.161 -0.075 RESID 103 (V): CA 62.699 62.699 60.964 1.735 RESID 103 (V): CB 32.261 32.261 33.117 -0.856 RESID 104 (D): N 120.965 120.965 119.317 1.648 RESID 104 (D): HA 5.003 5.003 4.850 0.153 RESID 104 (D): CA 54.914 54.914 55.206 -0.292 RESID 104 (D): CB 42.791 42.791 44.145 -1.353 RESID 105 (L): N 120.365 120.365 118.084 2.281 RESID 105 (L): HA 5.295 5.295 5.122 0.173 RESID 105 (L): CA 54.431 54.431 54.602 -0.171 RESID 105 (L): CB 46.001 46.001 45.061 0.940 RESID 106 (R): N 126.289 126.289 125.846 0.443 RESID 106 (R): HA 5.825 5.825 5.186 0.639 RESID 106 (R): CA 54.672 54.672 54.589 0.083 RESID 106 (R): CB 33.920 33.920 33.312 0.608 RESID 107 (V): N 126.145 126.145 122.540 3.605 RESID 107 (V): HA 4.679 4.679 4.907 -0.228 RESID 107 (V): CA 61.671 61.671 59.753 1.918 RESID 107 (V): CB 35.350 35.350 35.516 -0.166 RESID 108 (E): N 127.093 127.093 126.982 0.111 RESID 108 (E): HA 5.267 5.267 5.670 -0.403 RESID 108 (E): CA 54.761 54.761 54.731 0.030 RESID 108 (E): CB 32.567 32.567 34.682 -2.115 RESID 109 (F): N 124.592 124.592 120.576 4.016 RESID 109 (F): HA 6.028 6.028 5.365 0.663 RESID 109 (F): CA 55.945 55.945 57.097 -1.152 RESID 109 (F): CB 43.099 43.099 43.889 -0.790 RESID 110 (E): N 122.143 122.143 121.911 0.232 RESID 110 (E): HA 5.193 5.193 5.039 0.154 RESID 110 (E): CA 55.443 55.443 54.454 0.989 RESID 110 (E): CB 35.816 35.816 33.895 1.921 RESID 111 (L): N 129.616 129.616 125.803 3.813 RESID 111 (L): HA 3.808 3.808 3.458 0.350 RESID 111 (L): CA 53.470 53.470 54.683 -1.213 RESID 111 (L): CB 40.400 40.400 41.242 -0.842 RESID 112 (Q): N 124.742 124.742 124.212 0.530 RESID 112 (Q): HA 4.439 4.439 4.267 0.172 RESID 112 (Q): CA 55.802 55.802 54.194 1.608 RESID 112 (Q): CB 28.753 28.753 29.678 -0.925 RESID 113 (A): N 121.195 121.195 125.696 -4.501 RESID 113 (A): HA 4.048 4.048 3.870 0.178 RESID 113 (A): CA 54.518 54.518 54.571 -0.052 RESID 113 (A): CB 18.199 18.199 18.300 -0.101 RESID 114 (D): N 114.525 114.525 117.035 -2.510 RESID 114 (D): HA 4.399 4.399 4.449 -0.050 RESID 114 (D): CA 52.908 52.908 54.071 -1.163 RESID 114 (D): CB 39.058 39.058 40.566 -1.508 RESID 115 (G): N 107.526 107.526 105.272 2.254 RESID 115 (G): CA 45.784 45.784 45.452 0.332 RESID 116 (K): N 118.818 118.818 119.453 -0.635 RESID 116 (K): HA 4.450 4.450 4.839 -0.389 RESID 116 (K): CA 54.171 54.171 54.558 -0.387 RESID 116 (K): CB 35.039 35.039 36.099 -1.060 RESID 117 (W): N 118.939 118.939 124.217 -5.278 RESID 117 (W): CA 56.956 56.956 57.345 -0.389 RESID 118 (Y): N 112.644 112.644 121.596 -8.952 RESID 118 (Y): HA 5.277 5.277 4.899 0.378 RESID 118 (Y): CA 56.219 56.219 56.555 -0.336 RESID 118 (Y): CB 43.282 43.282 41.797 1.485 RESID 119 (V): N 119.842 119.842 120.964 -1.122 RESID 119 (V): HA 4.515 4.515 3.217 1.298 RESID 119 (V): CA 62.442 62.442 63.089 -0.647 RESID 120 (V): N 114.552 114.552 113.884 0.668 RESID 120 (V): HA 4.738 4.738 4.488 0.250 RESID 120 (V): CA 59.595 59.595 60.550 -0.955 RESID 120 (V): CB 32.852 32.852 33.431 -0.579 RESID 121 (D): N 118.234 118.234 119.519 -1.285 RESID 121 (D): HA 5.263 5.263 4.866 0.397 RESID 121 (D): CA 53.663 53.663 54.230 -0.567 RESID 121 (D): CB 43.887 43.887 44.247 -0.360 RESID 122 (C): N 121.036 121.036 125.057 -4.021 RESID 122 (C): HA 5.571 5.571 4.608 0.963 RESID 122 (C): CA 57.052 57.052 56.938 0.114 RESID 122 (C): CB 30.834 30.834 28.100 2.734 RESID 123 (Y): N 127.672 127.672 121.830 5.842 RESID 123 (Y): HA 5.010 5.010 4.531 0.479 RESID 123 (Y): CA 57.169 57.169 59.845 -2.676 RESID 123 (Y): CB 41.408 41.408 39.847 1.561 RESID 124 (T): N 120.833 120.833 119.362 1.471 RESID 124 (T): HA 4.987 4.987 4.909 0.078 RESID 124 (T): CA 57.153 57.153 58.878 -1.725 RESID 124 (T): CB 68.607 68.607 71.563 -2.956 RESID 125 (G): N 114.347 114.347 112.247 2.100 RESID 125 (G): CA 46.328 46.328 46.806 -0.478 RESID 126 (W): N 119.918 119.918 121.737 -1.819 RESID 126 (W): HA 4.070 4.070 4.002 0.068 RESID 126 (W): CA 60.564 60.564 59.413 1.151 RESID 126 (W): CB 29.639 29.639 28.956 0.683 RESID 127 (Y): N 113.911 113.911 113.411 0.500 RESID 127 (Y): HA 4.994 4.994 4.750 0.244 RESID 127 (Y): CA 53.384 53.384 56.695 -3.311 RESID 127 (Y): CB 38.584 38.584 37.642 0.943 RESID 128 (G): N 105.181 105.181 108.375 -3.194 RESID 128 (G): CA 45.189 45.189 44.010 1.179 RESID 129 (Y): N 116.588 116.588 118.442 -1.854 RESID 129 (Y): HA 4.664 4.664 4.622 0.042 RESID 129 (Y): CA 59.565 59.565 56.231 3.334 RESID 129 (Y): CB 38.853 38.853 35.715 3.138 RESID 130 (D): N 115.195 115.195 121.330 -6.135 RESID 130 (D): HA 4.385 4.385 4.753 -0.368 RESID 130 (D): CA 53.130 53.130 54.685 -1.555 RESID 130 (D): CB 38.685 38.685 43.024 -4.339 RESID 131 (L): N 124.887 124.887 122.186 2.701 RESID 131 (L): HA 4.481 4.481 4.926 -0.445 RESID 131 (L): CA 53.605 53.605 51.174 2.431 RESID 131 (L): CB 42.441 42.441 42.586 -0.145 RESID 132 (P): HA 4.683 4.683 4.758 -0.075 RESID 132 (P): CA 127.065 127.065 61.626 65.439 RESID 132 (P): CB 32.327 32.327 33.233 -0.906 RESID 133 (I): N 123.765 123.765 118.773 4.992 RESID 133 (I): HA 3.729 3.729 3.653 0.076 RESID 133 (I): CA 64.860 64.860 63.169 1.691 RESID 133 (I): CB 38.063 38.063 38.128 -0.065 RESID 134 (G): N 107.030 107.030 105.849 1.181 RESID 134 (G): CA 45.976 45.976 46.239 -0.263 RESID 135 (E): N 116.566 116.566 121.875 -5.309 RESID 135 (E): HA 4.664 4.664 4.296 0.368 RESID 135 (E): CA 55.414 55.414 56.976 -1.562 RESID 135 (E): CB 30.195 30.195 29.451 0.744 RESID 136 (L): N 124.239 124.239 121.705 2.534 RESID 136 (L): HA 4.044 4.044 3.951 0.093 RESID 136 (L): CA 59.116 59.116 58.054 1.062 RESID 136 (L): CB 41.007 41.007 41.709 -0.702 RESID 137 (K): N 117.225 117.225 117.313 -0.088 RESID 137 (K): HA 3.863 3.863 3.808 0.055 RESID 137 (K): CA 60.455 60.455 59.777 0.678 RESID 137 (K): CB 31.203 31.203 31.940 -0.737 RESID 138 (Q): N 118.718 118.718 118.192 0.526 RESID 138 (Q): HA 4.052 4.052 4.123 -0.071 RESID 138 (Q): CA 57.875 57.875 58.567 -0.692 RESID 138 (Q): CB 28.235 28.235 28.002 0.233 RESID 139 (T): N 117.970 117.970 117.041 0.929 RESID 139 (T): HA 4.532 4.532 4.012 0.520 RESID 139 (T): CA 68.145 68.145 66.876 1.269 RESID 139 (T): CB 68.103 68.103 68.392 -0.289 RESID 140 (I): N 120.391 120.391 121.893 -1.502 RESID 140 (I): HA 3.727 3.727 3.915 -0.188 RESID 140 (I): CA 65.256 65.256 64.319 0.937 RESID 140 (I): CB 38.113 38.113 37.587 0.526 RESID 141 (Q): N 118.917 118.917 119.006 -0.089 RESID 141 (Q): HA 4.015 4.015 3.852 0.163 RESID 141 (Q): CA 58.371 58.371 59.156 -0.785 RESID 141 (Q): CB 27.347 27.347 28.557 -1.210 RESID 142 (N): N 119.936 119.936 118.661 1.275 RESID 142 (N): HA 4.515 4.515 4.577 -0.062 RESID 142 (N): CA 55.799 55.799 55.812 -0.013 RESID 142 (N): CB 37.630 37.630 38.100 -0.470 RESID 143 (V): N 123.195 123.195 119.010 4.185 RESID 143 (V): HA 2.716 2.716 3.286 -0.570 RESID 143 (V): CA 66.497 66.497 65.771 0.726 RESID 143 (V): CB 30.989 30.989 30.691 0.298 RESID 144 (K): N 120.348 120.348 119.360 0.988 RESID 144 (K): HA 3.881 3.881 3.975 -0.094 RESID 144 (K): CA 60.123 60.123 59.950 0.173 RESID 144 (K): CB 31.882 31.882 32.207 -0.325 RESID 145 (E): N 119.220 119.220 119.075 0.145 RESID 145 (E): HA 4.183 4.183 4.067 0.116 RESID 145 (E): CA 59.178 59.178 59.140 0.038 RESID 145 (E): CB 29.071 29.071 29.492 -0.421 RESID 146 (E): N 121.420 121.420 119.495 1.925 RESID 146 (E): HA 4.277 4.277 4.131 0.146 RESID 146 (E): CA 59.118 59.118 58.725 0.393 RESID 146 (E): CB 28.342 28.342 29.253 -0.912 RESID 147 (N): N 119.197 119.197 118.260 0.937 RESID 147 (N): HA 4.568 4.568 4.487 0.081 RESID 147 (N): CA 54.151 54.151 55.926 -1.775 RESID 147 (N): CB 37.373 37.373 37.760 -0.387 RESID 148 (A): N 123.672 123.672 122.675 0.997 RESID 148 (A): HA 4.123 4.123 4.172 -0.049 RESID 148 (A): CA 55.133 55.133 55.069 0.064 RESID 148 (A): CB 17.607 17.607 18.095 -0.488 RESID 149 (A): N 119.979 119.979 121.973 -1.994 RESID 149 (A): HA 4.261 4.261 4.047 0.214 RESID 149 (A): CA 54.645 54.645 54.695 -0.050 RESID 149 (A): CB 17.738 17.738 18.357 -0.619 RESID 150 (F): N 119.592 119.592 119.136 0.456 RESID 150 (F): HA 4.224 4.224 4.082 0.142 RESID 150 (F): CA 61.008 61.008 61.421 -0.413 RESID 150 (F): CB 39.062 39.062 39.272 -0.210 RESID 151 (K): N 116.869 116.869 118.286 -1.417 RESID 151 (K): HA 3.906 3.906 4.341 -0.435 RESID 151 (K): CA 58.770 58.770 59.070 -0.300 RESID 151 (K): CB 32.741 32.741 32.233 0.508 RESID 152 (E): N 115.868 115.868 118.363 -2.495 RESID 152 (E): HA 4.053 4.053 4.116 -0.063 RESID 152 (E): CA 58.656 58.656 58.614 0.042 RESID 152 (E): CB 29.753 29.753 29.777 -0.024 RESID 153 (I): N 110.437 110.437 118.194 -7.757 RESID 153 (I): HA 4.176 4.176 3.805 0.371 RESID 153 (I): CA 61.034 61.034 63.553 -2.519 RESID 153 (I): CB 39.272 39.272 38.606 0.666 RESID 154 (H): N 117.779 117.779 115.960 1.819 RESID 154 (H): HA 5.174 5.174 5.096 0.078 RESID 154 (H): CA 51.616 51.616 52.103 -0.487 RESID 154 (H): CB 28.547 28.547 29.102 -0.555 N HA C CA CB H RESID 4 (E): -0.915 -0.184 ----- 0.559 -1.235 ----- RESID 5 (L): 1.516 -0.256 ----- -0.087 -0.707 ----- RESID 6 (T): 0.198 0.024 ----- -0.691 0.789 ----- RESID 7 (T): -2.906 0.361 ----- -1.604 0.929 ----- RESID 8 (Q): 1.643 ----- ----- -1.757 ----- ----- RESID 9 (D): -1.216 -0.075 ----- 0.267 0.216 ----- RESID 10 (G): -6.342 ----- ----- -0.604 ----- ----- RESID 11 (E): -0.260 -0.339 ----- 1.353 1.029 ----- RESID 12 (D): 3.960 0.176 ----- -0.465 1.125 ----- RESID 13 (F): 3.970 -0.130 ----- 1.381 -0.404 ----- RESID 14 (K): -0.855 -0.082 ----- 0.624 0.211 ----- RESID 15 (S): 0.615 -0.066 ----- 0.149 -0.071 ----- RESID 16 (F): 3.023 -0.153 ----- 0.546 -1.033 ----- RESID 17 (L): 0.820 -0.523 ----- -0.958 0.570 ----- RESID 18 (D): -2.031 -0.244 ----- -1.212 -0.006 ----- RESID 19 (K): 0.665 -0.271 ----- -0.243 -0.150 ----- RESID 20 (F): -0.142 -0.202 ----- 0.748 1.216 ----- RESID 21 (T): -7.991 -0.081 ----- -1.924 ----- ----- RESID 22 (S): -3.846 0.467 ----- 0.990 0.132 ----- RESID 23 (S): -0.886 -0.143 ----- -0.778 -0.327 ----- RESID 24 (A): 2.375 -0.201 ----- -0.976 0.580 ----- RESID 25 (A): -2.849 -0.076 ----- 0.829 0.018 ----- RESID 26 (F): -1.877 -0.029 ----- -0.633 -0.062 ----- RESID 27 (Q): 1.695 -0.538 ----- 0.325 -0.922 ----- RESID 28 (Y): -4.590 0.171 ----- 2.666 0.737 ----- RESID 29 (T): -4.819 0.220 ----- 0.240 0.352 ----- RESID 30 (R): -2.500 1.563 ----- -1.534 4.829 ----- RESID 31 (V): 0.165 -0.138 ----- 1.023 -2.355 ----- RESID 32 (K): 0.701 -0.338 ----- -0.698 -2.979 ----- RESID 33 (F): 0.914 -0.359 ----- 0.868 0.349 ----- RESID 34 (P): ----- 0.141 ----- -1.341 1.018 ----- RESID 35 (L): 0.623 -0.269 ----- 1.062 -0.813 ----- RESID 36 (K): -0.428 -0.502 ----- 3.116 -1.105 ----- RESID 37 (T): -1.330 -0.061 ----- 0.166 ----- ----- RESID 38 (P): ----- 0.326 ----- -0.458 -0.252 ----- RESID 39 (I): 0.825 -0.162 ----- -1.151 ----- ----- RESID 40 (T): -0.411 -0.305 ----- 0.575 -0.422 ----- RESID 41 (L): 2.135 0.008 ----- -0.221 0.636 ----- RESID 42 (L): -3.245 0.111 ----- 1.389 4.852 ----- RESID 43 (A): -0.713 0.475 ----- -2.428 1.615 ----- RESID 44 (D): -2.431 -0.317 ----- 0.981 1.053 ----- RESID 45 (D): -2.947 -0.250 ----- -0.952 -3.839 ----- RESID 46 (G): -1.165 ----- ----- 0.465 ----- ----- RESID 47 (E): -1.714 0.036 ----- 1.244 1.336 ----- RESID 48 (T): 1.903 -0.258 ----- 1.243 -1.788 ----- RESID 49 (E): -3.702 0.530 ----- -1.543 2.893 ----- RESID 50 (K): -2.370 0.055 ----- -1.880 1.332 ----- RESID 51 (T): -2.263 -0.001 ----- -1.208 0.752 ----- RESID 52 (F): 0.796 0.106 ----- -1.333 -1.041 ----- RESID 53 (P): ----- -0.057 ----- -0.429 0.867 ----- RESID 54 (F): 1.899 0.431 ----- -4.119 -3.008 ----- RESID 55 (T): -7.296 0.894 ----- 0.492 -0.881 ----- RESID 56 (K): -1.842 -1.612 ----- -0.752 1.026 ----- RESID 57 (E): 0.927 0.239 ----- -1.862 -2.716 ----- RESID 58 (K): 0.433 -0.236 ----- 1.022 0.377 ----- RESID 59 (W): -6.522 -0.136 ----- 0.359 1.649 ----- RESID 60 (P): ----- -0.041 ----- -2.889 -2.312 ----- RESID 61 (L): 1.450 -0.568 ----- 0.810 -0.459 ----- RESID 62 (L): -0.132 -0.083 ----- -0.091 1.084 ----- RESID 63 (D): -2.621 -0.152 ----- -1.881 -0.894 ----- RESID 64 (S): -3.263 -0.310 ----- -1.323 -0.945 ----- RESID 65 (E): 0.215 -0.223 ----- -0.356 -0.085 ----- RESID 66 (T): 2.063 -0.484 ----- 2.368 -0.861 ----- RESID 67 (M): -6.277 -0.024 ----- -1.179 -4.499 ----- RESID 68 (K): -2.166 -0.039 ----- -0.314 1.100 ----- RESID 69 (E): -1.422 -0.525 ----- -0.048 -1.016 ----- RESID 70 (E): 0.403 0.094 ----- 0.132 0.720 ----- RESID 71 (R): 0.210 0.136 ----- 0.282 0.536 ----- RESID 72 (I): -1.893 0.327 ----- -1.241 3.405 ----- RESID 73 (T): -1.261 0.289 ----- -0.500 -0.373 ----- RESID 74 (Q): -2.163 -0.016 ----- 0.532 -1.670 ----- RESID 75 (E): 3.029 -0.299 ----- 1.363 -0.536 ----- RESID 76 (E): -4.278 0.030 ----- -0.462 -0.577 ----- RESID 77 (G): -2.278 ----- ----- 0.310 ----- ----- RESID 78 (G): 2.314 ----- ----- 0.550 ----- ----- RESID 79 (I): -0.502 0.353 ----- -1.459 1.555 ----- RESID 80 (Y): 0.727 -0.165 ----- -0.711 1.139 ----- RESID 81 (V): 0.894 0.174 ----- -0.246 -0.817 ----- RESID 82 (S): 1.769 0.115 ----- -2.333 0.933 ----- RESID 83 (K): -3.188 -0.199 ----- -0.108 -2.274 ----- RESID 84 (F): 1.074 0.134 ----- 1.302 -2.152 ----- RESID 85 (T): 2.149 -0.336 ----- 0.845 -2.024 ----- RESID 86 (L): -0.675 -0.171 ----- 0.449 -0.637 ----- RESID 87 (N): 8.070 0.362 ----- -1.159 -0.448 ----- RESID 88 (E): -0.734 0.545 ----- -1.851 -0.318 ----- RESID 89 (P): ----- 0.022 ----- 0.859 0.227 ----- RESID 90 (K): -6.455 -0.111 ----- -0.572 -0.959 ----- RESID 91 (H): 1.168 0.379 ----- -0.665 -0.138 ----- RESID 92 (K): -3.350 0.299 ----- -1.237 0.731 ----- RESID 93 (I): -3.997 0.305 ----- 0.354 -0.443 ----- RESID 94 (F): -0.460 -0.380 ----- 0.182 ----- ----- RESID 95 (E): 0.385 0.233 ----- 0.981 1.873 ----- RESID 96 (A): 1.710 0.579 ----- -1.572 1.961 ----- RESID 97 (G): -0.700 ----- ----- 0.753 ----- ----- RESID 98 (Y): -0.948 0.044 ----- 1.225 -0.879 ----- RESID 99 (E): -1.210 -0.069 ----- -0.667 0.289 ----- RESID 100 (E): 0.088 -0.508 ----- 1.383 -2.792 ----- RESID 101 (S): -2.007 0.174 ----- -1.436 -0.309 ----- RESID 102 (E): -1.039 -0.060 ----- -0.393 -0.548 ----- RESID 103 (V): 2.441 -0.075 ----- 1.735 -0.856 ----- RESID 104 (D): 1.648 0.153 ----- -0.292 -1.353 ----- RESID 105 (L): 2.281 0.173 ----- -0.171 0.940 ----- RESID 106 (R): 0.443 0.639 ----- 0.083 0.608 ----- RESID 107 (V): 3.605 -0.228 ----- 1.918 -0.166 ----- RESID 108 (E): 0.111 -0.403 ----- 0.030 -2.115 ----- RESID 109 (F): 4.016 0.663 ----- -1.152 -0.790 ----- RESID 110 (E): 0.232 0.154 ----- 0.989 1.921 ----- RESID 111 (L): 3.813 0.350 ----- -1.213 -0.842 ----- RESID 112 (Q): 0.530 0.172 ----- 1.608 -0.925 ----- RESID 113 (A): -4.501 0.178 ----- -0.052 -0.101 ----- RESID 114 (D): -2.510 -0.050 ----- -1.163 -1.508 ----- RESID 115 (G): 2.254 ----- ----- 0.332 ----- ----- RESID 116 (K): -0.635 -0.389 ----- -0.387 -1.060 ----- RESID 117 (W): -5.278 ----- ----- -0.389 ----- ----- RESID 118 (Y): -8.952 0.378 ----- -0.336 1.485 ----- RESID 119 (V): -1.122 1.298 ----- -0.647 ----- ----- RESID 120 (V): 0.668 0.250 ----- -0.955 -0.579 ----- RESID 121 (D): -1.285 0.397 ----- -0.567 -0.360 ----- RESID 122 (C): -4.021 0.963 ----- 0.114 2.734 ----- RESID 123 (Y): 5.842 0.479 ----- -2.676 1.561 ----- RESID 124 (T): 1.471 0.078 ----- -1.725 -2.956 ----- RESID 125 (G): 2.100 ----- ----- -0.478 ----- ----- RESID 126 (W): -1.819 0.068 ----- 1.151 0.683 ----- RESID 127 (Y): 0.500 0.244 ----- -3.311 0.943 ----- RESID 128 (G): -3.194 ----- ----- 1.179 ----- ----- RESID 129 (Y): -1.854 0.042 ----- 3.334 3.138 ----- RESID 130 (D): -6.135 -0.368 ----- -1.555 -4.339 ----- RESID 131 (L): 2.701 -0.445 ----- 2.431 -0.145 ----- RESID 132 (P): ----- -0.075 ----- 65.439 -0.906 ----- RESID 133 (I): 4.992 0.076 ----- 1.691 -0.065 ----- RESID 134 (G): 1.181 ----- ----- -0.263 ----- ----- RESID 135 (E): -5.309 0.368 ----- -1.562 0.744 ----- RESID 136 (L): 2.534 0.093 ----- 1.062 -0.702 ----- RESID 137 (K): -0.088 0.055 ----- 0.678 -0.737 ----- RESID 138 (Q): 0.526 -0.071 ----- -0.692 0.233 ----- RESID 139 (T): 0.929 0.520 ----- 1.269 -0.289 ----- RESID 140 (I): -1.502 -0.188 ----- 0.937 0.526 ----- RESID 141 (Q): -0.089 0.163 ----- -0.785 -1.210 ----- RESID 142 (N): 1.275 -0.062 ----- -0.013 -0.470 ----- RESID 143 (V): 4.185 -0.570 ----- 0.726 0.298 ----- RESID 144 (K): 0.988 -0.094 ----- 0.173 -0.325 ----- RESID 145 (E): 0.145 0.116 ----- 0.038 -0.421 ----- RESID 146 (E): 1.925 0.146 ----- 0.393 -0.912 ----- RESID 147 (N): 0.937 0.081 ----- -1.775 -0.387 ----- RESID 148 (A): 0.997 -0.049 ----- 0.064 -0.488 ----- RESID 149 (A): -1.994 0.214 ----- -0.050 -0.619 ----- RESID 150 (F): 0.456 0.142 ----- -0.413 -0.210 ----- RESID 151 (K): -1.417 -0.435 ----- -0.300 0.508 ----- RESID 152 (E): -2.495 -0.063 ----- 0.042 -0.024 ----- RESID 153 (I): -7.757 0.371 ----- -2.519 0.666 ----- RESID 154 (H): 1.819 0.078 ----- -0.487 -0.555 ----- DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 146 Average Difference: 0.562 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 150 Average Difference: -0.035 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.449 ppm Count: 152 Average Difference: -0.273 +/- 5.460 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 136 Average Difference: 0.124 +/- 1.474 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 3 (S): N 114.847 114.847 112.697 2.150 RESID 3 (S): HA 4.463 4.463 4.449 0.014 RESID 3 (S): CA 58.340 58.340 58.020 0.320 RESID 3 (S): CB 63.457 63.457 64.204 -0.747 RESID 4 (E): N 121.498 121.498 118.314 3.184 RESID 4 (E): HA 4.332 4.332 3.957 0.375 RESID 4 (E): CA 56.443 56.443 57.113 -0.670 RESID 4 (E): CB 29.966 29.966 28.347 1.619 RESID 5 (L): N 121.589 121.589 119.729 1.860 RESID 5 (L): HA 4.437 4.437 4.293 0.144 RESID 5 (L): CA 55.019 55.019 56.596 -1.577 RESID 5 (L): CB 42.243 42.243 42.011 0.232 RESID 6 (T): N 113.708 113.708 113.861 -0.153 RESID 6 (T): HA 4.470 4.470 4.774 -0.304 RESID 6 (T): CA 61.409 61.409 61.351 0.058 RESID 6 (T): CB 69.544 69.544 70.245 -0.701 RESID 7 (T): N 114.945 114.945 109.998 4.947 RESID 7 (T): HA 4.415 4.415 4.494 -0.079 RESID 7 (T): CA 61.435 61.435 61.951 -0.516 RESID 7 (T): CB 69.506 69.506 69.570 -0.065 RESID 8 (Q): N 121.368 121.368 121.998 -0.630 RESID 8 (Q): CA 55.684 55.684 55.614 0.070 RESID 9 (D): N 120.595 120.595 117.778 2.817 RESID 9 (D): HA 4.647 4.647 4.578 0.069 RESID 9 (D): CA 54.115 54.115 53.970 0.145 RESID 9 (D): CB 41.328 41.328 41.615 -0.287 RESID 10 (G): N 106.984 106.984 106.277 0.707 RESID 10 (G): CA 44.495 44.495 44.625 -0.130 RESID 11 (E): N 120.879 120.879 121.756 -0.877 RESID 11 (E): HA 4.189 4.189 4.284 -0.095 RESID 11 (E): CA 56.510 56.510 56.451 0.059 RESID 11 (E): CB 33.069 33.069 31.115 1.954 RESID 12 (D): N 126.686 126.686 123.566 3.120 RESID 12 (D): HA 4.750 4.750 4.542 0.208 RESID 12 (D): CA 54.347 54.347 55.168 -0.821 RESID 12 (D): CB 42.771 42.771 41.984 0.787 RESID 13 (F): N 128.055 128.055 123.383 4.672 RESID 13 (F): HA 3.412 3.412 4.146 -0.734 RESID 13 (F): CA 62.551 62.551 60.035 2.515 RESID 13 (F): CB 38.833 38.833 38.643 0.190 RESID 14 (K): N 117.498 117.498 119.554 -2.056 RESID 14 (K): HA 3.581 3.581 4.018 -0.437 RESID 14 (K): CA 59.461 59.461 57.778 1.683 RESID 14 (K): CB 31.344 31.344 31.462 -0.117 RESID 15 (S): N 113.775 113.775 114.355 -0.580 RESID 15 (S): HA 4.167 4.167 4.053 0.114 RESID 15 (S): CA 61.099 61.099 61.888 -0.789 RESID 15 (S): CB 62.428 62.428 62.563 -0.135 RESID 16 (F): N 122.292 122.292 120.278 2.014 RESID 16 (F): HA 4.290 4.290 4.606 -0.316 RESID 16 (F): CA 59.773 59.773 60.058 -0.285 RESID 16 (F): CB 37.175 37.175 38.687 -1.512 RESID 17 (L): N 122.472 122.472 121.004 1.468 RESID 17 (L): HA 2.850 2.850 3.362 -0.512 RESID 17 (L): CA 56.619 56.619 56.174 0.445 RESID 17 (L): CB 40.462 40.462 40.181 0.281 RESID 18 (D): N 117.331 117.331 119.696 -2.365 RESID 18 (D): HA 4.115 4.115 4.230 -0.115 RESID 18 (D): CA 56.395 56.395 57.619 -1.224 RESID 18 (D): CB 40.353 40.353 40.854 -0.501 RESID 19 (K): N 120.032 120.032 119.377 0.655 RESID 19 (K): HA 3.677 3.677 3.883 -0.206 RESID 19 (K): CA 59.067 59.067 59.191 -0.124 RESID 19 (K): CB 31.936 31.936 32.028 -0.092 RESID 20 (F): N 119.607 119.607 119.418 0.189 RESID 20 (F): HA 4.109 4.109 4.321 -0.212 RESID 20 (F): CA 62.090 62.090 61.041 1.049 RESID 20 (F): CB 40.469 40.469 39.199 1.270 RESID 21 (T): N 101.473 101.473 110.571 -9.098 RESID 21 (T): HA 4.259 4.259 4.303 -0.044 RESID 21 (T): CA 61.774 61.774 64.645 -2.871 RESID 22 (S): N 111.453 111.453 116.830 -5.377 RESID 22 (S): HA 4.165 4.165 4.637 -0.472 RESID 22 (S): CA 58.215 58.215 58.450 -0.235 RESID 22 (S): CB 64.570 64.570 63.882 0.688 RESID 23 (S): N 114.184 114.184 117.301 -3.117 RESID 23 (S): HA 4.764 4.764 5.023 -0.259 RESID 23 (S): CA 55.669 55.669 57.591 -1.922 RESID 23 (S): CB 64.011 64.011 64.961 -0.950 RESID 24 (A): N 133.370 133.370 128.657 4.713 RESID 24 (A): HA 3.956 3.956 4.238 -0.282 RESID 24 (A): CA 55.106 55.106 54.174 0.932 RESID 24 (A): CB 19.835 19.835 18.929 0.906 RESID 25 (A): N 117.430 117.430 118.702 -1.272 RESID 25 (A): HA 4.317 4.317 4.692 -0.375 RESID 25 (A): CA 55.201 55.201 52.081 3.120 RESID 25 (A): CB 18.349 18.349 19.485 -1.136 RESID 26 (F): N 116.042 116.042 118.343 -2.301 RESID 26 (F): HA 4.310 4.310 4.581 -0.271 RESID 26 (F): CA 60.759 60.759 60.092 0.667 RESID 26 (F): CB 39.310 39.310 40.932 -1.623 RESID 27 (Q): N 121.820 121.820 120.596 1.224 RESID 27 (Q): HA 3.391 3.391 4.108 -0.717 RESID 27 (Q): CA 60.094 60.094 59.377 0.717 RESID 27 (Q): CB 27.457 27.457 27.591 -0.134 RESID 28 (Y): N 111.517 111.517 115.730 -4.213 RESID 28 (Y): HA 4.130 4.130 4.200 -0.070 RESID 28 (Y): CA 62.357 62.357 58.852 3.505 RESID 28 (Y): CB 38.568 38.568 37.456 1.112 RESID 29 (T): N 106.324 106.324 112.440 -6.116 RESID 29 (T): HA 4.489 4.489 4.576 -0.087 RESID 29 (T): CA 63.765 63.765 61.746 2.019 RESID 29 (T): CB 69.568 69.568 69.313 0.255 RESID 30 (R): N 117.696 117.696 120.680 -2.984 RESID 30 (R): HA 4.701 4.701 3.831 0.870 RESID 30 (R): CA 52.760 52.760 55.308 -2.548 RESID 30 (R): CB 35.047 35.047 31.611 3.436 RESID 31 (V): N 119.395 119.395 118.847 0.548 RESID 31 (V): HA 4.230 4.230 4.165 0.065 RESID 31 (V): CA 61.191 61.191 60.784 0.407 RESID 31 (V): CB 32.173 32.173 34.155 -1.982 RESID 32 (K): N 126.124 126.124 124.516 1.608 RESID 32 (K): HA 4.184 4.184 4.511 -0.327 RESID 32 (K): CA 53.958 53.958 54.211 -0.253 RESID 32 (K): CB 31.112 31.112 34.070 -2.958 RESID 33 (F): N 119.303 119.303 118.561 0.742 RESID 33 (F): HA 4.514 4.514 4.931 -0.417 RESID 33 (F): CA 56.272 56.272 55.715 0.557 RESID 33 (F): CB 40.378 40.378 39.758 0.620 RESID 34 (P): HA 4.968 4.968 4.822 0.146 RESID 34 (P): CA 61.633 61.633 62.944 -1.311 RESID 34 (P): CB 33.732 33.732 33.032 0.700 RESID 35 (L): N 120.016 120.016 120.563 -0.547 RESID 35 (L): HA 4.222 4.222 4.668 -0.446 RESID 35 (L): CA 54.840 54.840 54.263 0.577 RESID 35 (L): CB 41.244 41.244 43.072 -1.828 RESID 36 (K): N 117.066 117.066 119.221 -2.155 RESID 36 (K): HA 3.975 3.975 4.341 -0.366 RESID 36 (K): CA 60.247 60.247 57.919 2.328 RESID 36 (K): CB 32.832 32.832 33.258 -0.426 RESID 37 (T): N 117.574 117.574 117.843 -0.269 RESID 37 (T): HA 4.797 4.797 4.783 0.014 RESID 37 (T): CA 60.396 60.396 60.114 0.282 RESID 38 (P): HA 5.019 5.019 4.705 0.314 RESID 38 (P): CA 61.923 61.923 62.661 -0.738 RESID 38 (P): CB 32.631 32.631 32.538 0.094 RESID 39 (I): N 119.949 119.949 119.609 0.340 RESID 39 (I): HA 4.239 4.239 4.037 0.202 RESID 39 (I): CA 62.133 62.133 62.926 -0.793 RESID 40 (T): N 123.962 123.962 122.939 1.023 RESID 40 (T): HA 5.057 5.057 4.926 0.131 RESID 40 (T): CA 62.262 62.262 61.034 1.228 RESID 40 (T): CB 69.891 69.891 70.093 -0.202 RESID 41 (L): N 125.633 125.633 117.097 8.536 RESID 41 (L): HA 5.102 5.102 4.611 0.491 RESID 41 (L): CA 52.638 52.638 53.153 -0.515 RESID 41 (L): CB 45.180 45.180 43.654 1.526 RESID 42 (L): N 120.788 120.788 121.381 -0.593 RESID 42 (L): HA 4.748 4.748 4.714 0.034 RESID 42 (L): CA 53.724 53.724 54.091 -0.367 RESID 42 (L): CB 44.384 44.384 41.775 2.609 RESID 43 (A): N 123.073 123.073 127.891 -4.818 RESID 43 (A): HA 4.430 4.430 4.203 0.227 RESID 43 (A): CA 51.288 51.288 52.658 -1.371 RESID 43 (A): CB 20.014 20.014 19.399 0.615 RESID 44 (D): N 118.196 118.196 119.105 -0.909 RESID 44 (D): HA 4.426 4.426 4.396 0.030 RESID 44 (D): CA 56.028 56.028 56.961 -0.933 RESID 44 (D): CB 40.210 40.210 40.851 -0.641 RESID 45 (D): N 115.018 115.018 118.351 -3.333 RESID 45 (D): HA 4.469 4.469 4.580 -0.111 RESID 45 (D): CA 53.794 53.794 54.254 -0.460 RESID 45 (D): CB 39.864 39.864 40.971 -1.107 RESID 46 (G): N 107.499 107.499 107.145 0.354 RESID 46 (G): CA 45.914 45.914 45.516 0.398 RESID 47 (E): N 117.331 117.331 117.672 -0.341 RESID 47 (E): HA 4.531 4.531 4.611 -0.080 RESID 47 (E): CA 56.938 56.938 56.475 0.463 RESID 47 (E): CB 33.133 33.133 31.150 1.983 RESID 48 (T): N 118.462 118.462 116.945 1.517 RESID 48 (T): HA 4.243 4.243 4.628 -0.385 RESID 48 (T): CA 62.834 62.834 61.523 1.310 RESID 48 (T): CB 68.649 68.649 69.575 -0.926 RESID 49 (E): N 123.834 123.834 127.615 -3.781 RESID 49 (E): HA 4.945 4.945 4.427 0.518 RESID 49 (E): CA 55.358 55.358 57.852 -2.494 RESID 49 (E): CB 31.395 31.395 29.696 1.699 RESID 50 (K): N 122.868 122.868 127.589 -4.721 RESID 50 (K): HA 4.641 4.641 4.738 -0.097 RESID 50 (K): CA 54.111 54.111 54.979 -0.868 RESID 50 (K): CB 35.312 35.312 35.136 0.176 RESID 51 (T): N 111.386 111.386 114.375 -2.989 RESID 51 (T): HA 5.619 5.619 5.350 0.269 RESID 51 (T): CA 58.980 58.980 60.864 -1.884 RESID 51 (T): CB 71.277 71.277 70.129 1.148 RESID 52 (F): N 120.631 120.631 119.916 0.715 RESID 52 (F): HA 4.963 4.963 4.888 0.075 RESID 52 (F): CA 54.129 54.129 55.476 -1.347 RESID 52 (F): CB 41.049 41.049 41.425 -0.376 RESID 53 (P): HA 4.448 4.448 4.476 -0.028 RESID 53 (P): CA 62.489 62.489 63.059 -0.570 RESID 53 (P): CB 32.240 32.240 31.965 0.275 RESID 54 (F): N 128.034 128.034 126.237 1.797 RESID 54 (F): HA 4.828 4.828 4.562 0.266 RESID 54 (F): CA 55.509 55.509 57.832 -2.323 RESID 54 (F): CB 37.028 37.028 40.093 -3.066 RESID 55 (T): N 111.757 111.757 117.986 -6.229 RESID 55 (T): HA 4.413 4.413 4.334 0.079 RESID 55 (T): CA 60.578 60.578 59.859 0.718 RESID 55 (T): CB 69.447 69.447 71.421 -1.974 RESID 56 (K): N 118.734 118.734 120.761 -2.027 RESID 56 (K): HA 2.482 2.482 4.241 -1.759 RESID 56 (K): CA 59.381 59.381 59.288 0.093 RESID 56 (K): CB 33.250 33.250 31.926 1.324 RESID 57 (E): N 119.675 119.675 117.176 2.499 RESID 57 (E): HA 4.269 4.269 4.112 0.157 RESID 57 (E): CA 57.152 57.152 58.768 -1.616 RESID 57 (E): CB 26.950 26.950 29.220 -2.270 RESID 58 (K): N 114.700 114.700 115.737 -1.037 RESID 58 (K): HA 4.312 4.312 4.330 -0.018 RESID 58 (K): CA 55.595 55.595 54.810 0.785 RESID 58 (K): CB 32.011 32.011 32.293 -0.282 RESID 59 (W): N 118.204 118.204 124.677 -6.473 RESID 59 (W): HA 5.099 5.099 5.312 -0.213 RESID 59 (W): CA 55.577 55.577 55.315 0.262 RESID 59 (W): CB 32.037 32.037 29.731 2.306 RESID 60 (P): HA 4.263 4.263 4.518 -0.255 RESID 60 (P): CA 59.721 59.721 62.740 -3.019 RESID 60 (P): CB 29.849 29.849 32.368 -2.519 RESID 61 (L): N 123.758 123.758 123.835 -0.077 RESID 61 (L): HA 3.639 3.639 4.361 -0.722 RESID 61 (L): CA 54.875 54.875 54.250 0.625 RESID 61 (L): CB 40.815 40.815 41.898 -1.083 RESID 62 (L): N 124.052 124.052 126.516 -2.464 RESID 62 (L): HA 4.355 4.355 4.694 -0.339 RESID 62 (L): CA 53.992 53.992 53.690 0.302 RESID 62 (L): CB 44.686 44.686 43.248 1.438 RESID 63 (D): N 117.271 117.271 123.392 -6.121 RESID 63 (D): HA 5.033 5.033 5.299 -0.266 RESID 63 (D): CA 51.101 51.101 53.162 -2.061 RESID 63 (D): CB 43.345 43.345 43.000 0.345 RESID 64 (S): N 112.856 112.856 115.014 -2.158 RESID 64 (S): HA 3.865 3.865 4.427 -0.562 RESID 64 (S): CA 60.910 60.910 61.283 -0.373 RESID 64 (S): CB 62.378 62.378 63.403 -1.025 RESID 65 (E): N 120.070 120.070 120.568 -0.498 RESID 65 (E): HA 4.018 4.018 4.097 -0.079 RESID 65 (E): CA 58.343 58.343 59.071 -0.728 RESID 65 (E): CB 28.887 28.887 28.542 0.345 RESID 66 (T): N 115.852 115.852 113.182 2.670 RESID 66 (T): HA 3.991 3.991 4.483 -0.492 RESID 66 (T): CA 65.804 65.804 62.512 3.292 RESID 66 (T): CB 68.451 68.451 69.328 -0.877 RESID 67 (M): N 113.585 113.585 120.908 -7.323 RESID 67 (M): HA 4.267 4.267 4.834 -0.567 RESID 67 (M): CA 52.135 52.135 55.409 -3.274 RESID 67 (M): CB 28.963 28.963 33.524 -4.561 RESID 68 (K): N 118.462 118.462 121.086 -2.624 RESID 68 (K): HA 4.370 4.370 4.550 -0.180 RESID 68 (K): CA 55.482 55.482 55.432 0.050 RESID 68 (K): CB 34.179 34.179 34.392 -0.213 RESID 69 (E): N 121.700 121.700 124.664 -2.964 RESID 69 (E): HA 4.524 4.524 4.634 -0.110 RESID 69 (E): CA 55.942 55.942 57.225 -1.283 RESID 69 (E): CB 30.424 30.424 29.906 0.518 RESID 70 (E): N 123.445 123.445 125.880 -2.435 RESID 70 (E): HA 4.697 4.697 4.517 0.180 RESID 70 (E): CA 55.473 55.473 55.779 -0.306 RESID 70 (E): CB 33.162 33.162 32.874 0.287 RESID 71 (R): N 122.150 122.150 124.488 -2.338 RESID 71 (R): HA 5.151 5.151 4.767 0.384 RESID 71 (R): CA 55.448 55.448 54.897 0.551 RESID 71 (R): CB 31.703 31.703 30.141 1.562 RESID 72 (I): N 125.686 125.686 127.076 -1.390 RESID 72 (I): HA 4.596 4.596 4.039 0.557 RESID 72 (I): CA 59.512 59.512 61.437 -1.925 RESID 72 (I): CB 41.095 41.095 37.748 3.348 RESID 73 (T): N 121.600 121.600 124.170 -2.570 RESID 73 (T): HA 4.603 4.603 4.338 0.265 RESID 73 (T): CA 61.937 61.937 62.806 -0.869 RESID 73 (T): CB 68.669 68.669 68.809 -0.140 RESID 74 (Q): N 124.607 124.607 128.162 -3.555 RESID 74 (Q): HA 4.581 4.581 4.702 -0.121 RESID 74 (Q): CA 54.689 54.689 54.258 0.431 RESID 74 (Q): CB 29.490 29.490 30.679 -1.189 RESID 75 (E): N 122.962 122.962 118.736 4.226 RESID 75 (E): HA 4.059 4.059 4.358 -0.299 RESID 75 (E): CA 58.845 58.845 56.832 2.013 RESID 75 (E): CB 29.573 29.573 30.195 -0.622 RESID 76 (E): N 115.466 115.466 120.305 -4.839 RESID 76 (E): HA 4.308 4.308 4.326 -0.018 RESID 76 (E): CA 56.777 56.777 56.557 0.220 RESID 76 (E): CB 29.072 29.072 30.039 -0.967 RESID 77 (G): N 106.771 106.771 106.443 0.328 RESID 77 (G): CA 45.014 45.014 44.693 0.321 RESID 78 (G): N 108.535 108.535 106.872 1.663 RESID 78 (G): CA 44.707 44.707 44.432 0.275 RESID 79 (I): N 121.066 121.066 121.756 -0.690 RESID 79 (I): HA 4.807 4.807 4.555 0.252 RESID 79 (I): CA 60.343 60.343 61.558 -1.215 RESID 79 (I): CB 39.220 39.220 37.906 1.314 RESID 80 (Y): N 130.709 130.709 130.373 0.336 RESID 80 (Y): HA 4.264 4.264 4.582 -0.318 RESID 80 (Y): CA 58.161 58.161 58.584 -0.423 RESID 80 (Y): CB 40.621 40.621 39.440 1.181 RESID 81 (V): N 126.965 126.965 126.281 0.684 RESID 81 (V): HA 4.854 4.854 5.037 -0.183 RESID 81 (V): CA 60.457 60.457 59.518 0.939 RESID 81 (V): CB 35.004 35.004 36.362 -1.358 RESID 82 (S): N 120.914 120.914 123.032 -2.118 RESID 82 (S): HA 5.185 5.185 4.832 0.353 RESID 82 (S): CA 55.260 55.260 57.545 -2.285 RESID 82 (S): CB 64.785 64.785 64.447 0.339 RESID 83 (K): N 119.415 119.415 123.223 -3.808 RESID 83 (K): HA 4.778 4.778 4.829 -0.051 RESID 83 (K): CA 54.759 54.759 54.764 -0.005 RESID 83 (K): CB 35.514 35.514 37.303 -1.789 RESID 84 (F): N 119.220 119.220 118.562 0.658 RESID 84 (F): HA 5.441 5.441 5.264 0.177 RESID 84 (F): CA 58.414 58.414 58.088 0.326 RESID 84 (F): CB 37.523 37.523 39.106 -1.583 RESID 85 (T): N 119.257 119.257 113.192 6.065 RESID 85 (T): HA 4.057 4.057 4.338 -0.281 RESID 85 (T): CA 62.660 62.660 62.696 -0.036 RESID 85 (T): CB 67.698 67.698 69.600 -1.902 RESID 86 (L): N 121.612 121.612 123.309 -1.697 RESID 86 (L): HA 4.598 4.598 4.501 0.097 RESID 86 (L): CA 55.245 55.245 54.889 0.356 RESID 86 (L): CB 44.657 44.657 43.749 0.908 RESID 87 (N): N 127.684 127.684 123.345 4.339 RESID 87 (N): HA 5.011 5.011 4.613 0.398 RESID 87 (N): CA 51.299 51.299 52.730 -1.431 RESID 87 (N): CB 38.595 38.595 38.770 -0.174 RESID 88 (E): N 120.509 120.509 121.587 -1.078 RESID 88 (E): HA 4.857 4.857 4.830 0.027 RESID 88 (E): CA 54.382 54.382 53.231 1.151 RESID 88 (E): CB 29.808 29.808 31.497 -1.689 RESID 89 (P): HA 4.381 4.381 4.453 -0.072 RESID 89 (P): CA 65.898 65.898 65.047 0.851 RESID 89 (P): CB 32.351 32.351 32.211 0.141 RESID 90 (K): N 107.288 107.288 114.219 -6.931 RESID 90 (K): HA 4.684 4.684 4.608 0.076 RESID 90 (K): CA 54.979 54.979 55.503 -0.524 RESID 90 (K): CB 32.994 32.994 33.187 -0.193 RESID 91 (H): N 119.523 119.523 118.666 0.857 RESID 91 (H): HA 5.777 5.777 5.537 0.240 RESID 91 (H): CA 53.705 53.705 54.759 -1.054 RESID 91 (H): CB 32.194 32.194 32.769 -0.575 RESID 92 (K): N 122.527 122.527 125.272 -2.745 RESID 92 (K): HA 5.129 5.129 4.657 0.472 RESID 92 (K): CA 54.291 54.291 55.114 -0.823 RESID 92 (K): CB 37.479 37.479 36.849 0.630 RESID 93 (I): N 121.564 121.564 122.908 -1.344 RESID 93 (I): HA 5.310 5.310 4.495 0.815 RESID 93 (I): CA 61.137 61.137 60.702 0.435 RESID 93 (I): CB 41.088 41.088 42.044 -0.956 RESID 94 (F): N 128.955 128.955 128.511 0.444 RESID 94 (F): HA 4.900 4.900 5.256 -0.356 RESID 94 (F): CA 55.843 55.843 57.012 -1.169 RESID 95 (E): N 124.809 124.809 126.193 -1.384 RESID 95 (E): HA 5.418 5.418 5.028 0.390 RESID 95 (E): CA 54.481 54.481 54.418 0.063 RESID 95 (E): CB 35.160 35.160 34.679 0.481 RESID 96 (A): N 123.759 123.759 124.410 -0.651 RESID 96 (A): HA 5.379 5.379 5.253 0.126 RESID 96 (A): CA 49.541 49.541 50.224 -0.683 RESID 96 (A): CB 23.830 23.830 22.412 1.418 RESID 97 (G): N 106.592 106.592 108.585 -1.993 RESID 97 (G): CA 45.435 45.435 45.537 -0.102 RESID 98 (Y): N 119.250 119.250 119.715 -0.465 RESID 98 (Y): HA 4.818 4.818 4.819 -0.001 RESID 98 (Y): CA 59.387 59.387 58.273 1.114 RESID 98 (Y): CB 38.122 38.122 38.480 -0.358 RESID 99 (E): N 123.080 123.080 126.172 -3.092 RESID 99 (E): HA 4.009 4.009 4.007 0.002 RESID 99 (E): CA 58.409 58.409 59.449 -1.040 RESID 99 (E): CB 30.254 30.254 29.878 0.376 RESID 100 (E): N 116.459 116.459 116.398 0.061 RESID 100 (E): HA 4.036 4.036 4.581 -0.545 RESID 100 (E): CA 57.404 57.404 56.238 1.166 RESID 100 (E): CB 27.576 27.576 29.721 -2.145 RESID 101 (S): N 113.069 113.069 115.047 -1.978 RESID 101 (S): HA 4.839 4.839 4.668 0.171 RESID 101 (S): CA 56.024 56.024 56.994 -0.970 RESID 101 (S): CB 64.806 64.806 64.438 0.368 RESID 102 (E): N 120.439 120.439 121.685 -1.246 RESID 102 (E): HA 4.389 4.389 4.458 -0.069 RESID 102 (E): CA 55.804 55.804 56.202 -0.398 RESID 102 (E): CB 29.985 29.985 30.009 -0.024 RESID 103 (V): N 118.899 118.899 115.689 3.210 RESID 103 (V): HA 4.086 4.086 4.049 0.037 RESID 103 (V): CA 62.699 62.699 62.526 0.173 RESID 103 (V): CB 32.261 32.261 32.730 -0.469 RESID 104 (D): N 120.965 120.965 118.865 2.100 RESID 104 (D): HA 5.003 5.003 5.063 -0.060 RESID 104 (D): CA 54.914 54.914 54.877 0.037 RESID 104 (D): CB 42.791 42.791 44.535 -1.744 RESID 105 (L): N 120.365 120.365 119.529 0.836 RESID 105 (L): HA 5.295 5.295 5.070 0.225 RESID 105 (L): CA 54.431 54.431 55.008 -0.577 RESID 105 (L): CB 46.001 46.001 44.976 1.025 RESID 106 (R): N 126.289 126.289 124.478 1.811 RESID 106 (R): HA 5.825 5.825 5.237 0.588 RESID 106 (R): CA 54.672 54.672 54.430 0.242 RESID 106 (R): CB 33.920 33.920 34.731 -0.811 RESID 107 (V): N 126.145 126.145 119.816 6.329 RESID 107 (V): HA 4.679 4.679 4.350 0.329 RESID 107 (V): CA 61.671 61.671 61.416 0.255 RESID 107 (V): CB 35.350 35.350 36.632 -1.282 RESID 108 (E): N 127.093 127.093 120.994 6.099 RESID 108 (E): HA 5.267 5.267 4.782 0.485 RESID 108 (E): CA 54.761 54.761 55.121 -0.360 RESID 108 (E): CB 32.567 32.567 33.732 -1.165 RESID 109 (F): N 124.592 124.592 121.856 2.736 RESID 109 (F): HA 6.028 6.028 5.418 0.610 RESID 109 (F): CA 55.945 55.945 56.778 -0.833 RESID 109 (F): CB 43.099 43.099 42.724 0.375 RESID 110 (E): N 122.143 122.143 121.036 1.107 RESID 110 (E): HA 5.193 5.193 5.580 -0.387 RESID 110 (E): CA 55.443 55.443 54.572 0.871 RESID 110 (E): CB 35.816 35.816 35.082 0.734 RESID 111 (L): N 129.616 129.616 121.124 8.492 RESID 111 (L): HA 3.808 3.808 3.786 0.022 RESID 111 (L): CA 53.470 53.470 55.297 -1.827 RESID 111 (L): CB 40.400 40.400 42.606 -2.206 RESID 112 (Q): N 124.742 124.742 119.842 4.900 RESID 112 (Q): HA 4.439 4.439 4.340 0.099 RESID 112 (Q): CA 55.802 55.802 55.988 -0.186 RESID 112 (Q): CB 28.753 28.753 29.846 -1.093 RESID 113 (A): N 121.195 121.195 121.551 -0.356 RESID 113 (A): HA 4.048 4.048 4.375 -0.327 RESID 113 (A): CA 54.518 54.518 51.389 3.129 RESID 113 (A): CB 18.199 18.199 19.477 -1.278 RESID 114 (D): N 114.525 114.525 115.462 -0.937 RESID 114 (D): HA 4.399 4.399 4.216 0.182 RESID 114 (D): CA 52.908 52.908 54.767 -1.859 RESID 114 (D): CB 39.058 39.058 39.472 -0.415 RESID 115 (G): N 107.526 107.526 102.254 5.272 RESID 115 (G): CA 45.784 45.784 45.539 0.245 RESID 116 (K): N 118.818 118.818 118.934 -0.116 RESID 116 (K): HA 4.450 4.450 4.648 -0.198 RESID 116 (K): CA 54.171 54.171 54.608 -0.437 RESID 116 (K): CB 35.039 35.039 35.006 0.033 RESID 117 (W): N 118.939 118.939 122.770 -3.831 RESID 117 (W): CA 56.956 56.956 57.312 -0.356 RESID 118 (Y): N 112.644 112.644 118.374 -5.730 RESID 118 (Y): HA 5.277 5.277 4.979 0.298 RESID 118 (Y): CA 56.219 56.219 57.032 -0.813 RESID 118 (Y): CB 43.282 43.282 42.477 0.805 RESID 119 (V): N 119.842 119.842 119.646 0.196 RESID 119 (V): HA 4.515 4.515 4.926 -0.411 RESID 119 (V): CA 62.442 62.442 60.083 2.359 RESID 120 (V): N 114.552 114.552 111.251 3.301 RESID 120 (V): HA 4.738 4.738 4.477 0.261 RESID 120 (V): CA 59.595 59.595 60.757 -1.161 RESID 120 (V): CB 32.852 32.852 33.543 -0.691 RESID 121 (D): N 118.234 118.234 118.839 -0.605 RESID 121 (D): HA 5.263 5.263 4.881 0.382 RESID 121 (D): CA 53.663 53.663 54.202 -0.539 RESID 121 (D): CB 43.887 43.887 44.631 -0.744 RESID 122 (C): N 121.036 121.036 123.694 -2.658 RESID 122 (C): HA 5.571 5.571 4.855 0.716 RESID 122 (C): CA 57.052 57.052 58.467 -1.415 RESID 122 (C): CB 30.834 30.834 27.695 3.139 RESID 123 (Y): N 127.672 127.672 126.647 1.025 RESID 123 (Y): HA 5.010 5.010 4.748 0.262 RESID 123 (Y): CA 57.169 57.169 58.507 -1.337 RESID 123 (Y): CB 41.408 41.408 41.116 0.292 RESID 124 (T): N 120.833 120.833 117.684 3.149 RESID 124 (T): HA 4.987 4.987 4.691 0.296 RESID 124 (T): CA 57.153 57.153 59.739 -2.586 RESID 124 (T): CB 68.607 68.607 71.612 -3.005 RESID 125 (G): N 114.347 114.347 110.414 3.933 RESID 125 (G): CA 46.328 46.328 45.476 0.852 RESID 126 (W): N 119.918 119.918 121.839 -1.921 RESID 126 (W): HA 4.070 4.070 4.134 -0.064 RESID 126 (W): CA 60.564 60.564 58.974 1.591 RESID 126 (W): CB 29.639 29.639 29.620 0.019 RESID 127 (Y): N 113.911 113.911 117.740 -3.829 RESID 127 (Y): HA 4.994 4.994 4.584 0.410 RESID 127 (Y): CA 53.384 53.384 57.248 -3.865 RESID 127 (Y): CB 38.584 38.584 36.411 2.173 RESID 128 (G): N 105.181 105.181 108.729 -3.548 RESID 128 (G): CA 45.189 45.189 43.997 1.192 RESID 129 (Y): N 116.588 116.588 117.795 -1.207 RESID 129 (Y): HA 4.664 4.664 4.696 -0.032 RESID 129 (Y): CA 59.565 59.565 58.690 0.875 RESID 129 (Y): CB 38.853 38.853 37.991 0.862 RESID 130 (D): N 115.195 115.195 119.133 -3.938 RESID 130 (D): HA 4.385 4.385 4.753 -0.368 RESID 130 (D): CA 53.130 53.130 54.795 -1.665 RESID 130 (D): CB 38.685 38.685 41.824 -3.139 RESID 131 (L): N 124.887 124.887 121.822 3.065 RESID 131 (L): HA 4.481 4.481 4.923 -0.442 RESID 131 (L): CA 53.605 53.605 52.031 1.574 RESID 131 (L): CB 42.441 42.441 44.034 -1.593 RESID 132 (P): HA 4.683 4.683 4.980 -0.297 RESID 132 (P): CA 127.065 127.065 61.426 65.639 RESID 132 (P): CB 32.327 32.327 33.145 -0.818 RESID 133 (I): N 123.765 123.765 120.227 3.538 RESID 133 (I): HA 3.729 3.729 3.659 0.070 RESID 133 (I): CA 64.860 64.860 63.553 1.308 RESID 133 (I): CB 38.063 38.063 38.215 -0.152 RESID 134 (G): N 107.030 107.030 105.901 1.129 RESID 134 (G): CA 45.976 45.976 46.108 -0.133 RESID 135 (E): N 116.566 116.566 121.018 -4.452 RESID 135 (E): HA 4.664 4.664 4.275 0.389 RESID 135 (E): CA 55.414 55.414 56.641 -1.227 RESID 135 (E): CB 30.195 30.195 28.984 1.211 RESID 136 (L): N 124.239 124.239 122.438 1.801 RESID 136 (L): HA 4.044 4.044 3.866 0.178 RESID 136 (L): CA 59.116 59.116 57.926 1.190 RESID 136 (L): CB 41.007 41.007 41.407 -0.400 RESID 137 (K): N 117.225 117.225 117.100 0.125 RESID 137 (K): HA 3.863 3.863 3.792 0.071 RESID 137 (K): CA 60.455 60.455 59.428 1.027 RESID 137 (K): CB 31.203 31.203 31.590 -0.387 RESID 138 (Q): N 118.718 118.718 118.548 0.170 RESID 138 (Q): HA 4.052 4.052 4.055 -0.003 RESID 138 (Q): CA 57.875 57.875 58.719 -0.844 RESID 138 (Q): CB 28.235 28.235 27.847 0.388 RESID 139 (T): N 117.970 117.970 114.971 2.999 RESID 139 (T): HA 4.532 4.532 4.173 0.358 RESID 139 (T): CA 68.145 68.145 65.702 2.443 RESID 139 (T): CB 68.103 68.103 68.113 -0.010 RESID 140 (I): N 120.391 120.391 123.395 -3.004 RESID 140 (I): HA 3.727 3.727 3.950 -0.223 RESID 140 (I): CA 65.256 65.256 64.877 0.379 RESID 140 (I): CB 38.113 38.113 37.779 0.334 RESID 141 (Q): N 118.917 118.917 119.258 -0.341 RESID 141 (Q): HA 4.015 4.015 3.788 0.227 RESID 141 (Q): CA 58.371 58.371 59.476 -1.105 RESID 141 (Q): CB 27.347 27.347 28.340 -0.993 RESID 142 (N): N 119.936 119.936 116.362 3.574 RESID 142 (N): HA 4.515 4.515 4.437 0.078 RESID 142 (N): CA 55.799 55.799 55.666 0.133 RESID 142 (N): CB 37.630 37.630 37.497 0.133 RESID 143 (V): N 123.195 123.195 121.165 2.030 RESID 143 (V): HA 2.716 2.716 3.264 -0.548 RESID 143 (V): CA 66.497 66.497 65.931 0.566 RESID 143 (V): CB 30.989 30.989 31.277 -0.288 RESID 144 (K): N 120.348 120.348 120.947 -0.599 RESID 144 (K): HA 3.881 3.881 3.904 -0.023 RESID 144 (K): CA 60.123 60.123 60.061 0.062 RESID 144 (K): CB 31.882 31.882 32.144 -0.262 RESID 145 (E): N 119.220 119.220 118.845 0.375 RESID 145 (E): HA 4.183 4.183 4.038 0.145 RESID 145 (E): CA 59.178 59.178 59.700 -0.522 RESID 145 (E): CB 29.071 29.071 29.395 -0.324 RESID 146 (E): N 121.420 121.420 120.142 1.278 RESID 146 (E): HA 4.277 4.277 4.054 0.223 RESID 146 (E): CA 59.118 59.118 59.627 -0.509 RESID 146 (E): CB 28.342 28.342 29.604 -1.262 RESID 147 (N): N 119.197 119.197 118.153 1.044 RESID 147 (N): HA 4.568 4.568 4.517 0.051 RESID 147 (N): CA 54.151 54.151 56.002 -1.851 RESID 147 (N): CB 37.373 37.373 37.821 -0.448 RESID 148 (A): N 123.672 123.672 122.807 0.865 RESID 148 (A): HA 4.123 4.123 4.117 0.006 RESID 148 (A): CA 55.133 55.133 55.075 0.058 RESID 148 (A): CB 17.607 17.607 18.249 -0.642 RESID 149 (A): N 119.979 119.979 121.715 -1.736 RESID 149 (A): HA 4.261 4.261 3.965 0.296 RESID 149 (A): CA 54.645 54.645 54.860 -0.215 RESID 149 (A): CB 17.738 17.738 18.420 -0.682 RESID 150 (F): N 119.592 119.592 119.182 0.410 RESID 150 (F): HA 4.224 4.224 3.789 0.435 RESID 150 (F): CA 61.008 61.008 60.583 0.425 RESID 150 (F): CB 39.062 39.062 38.974 0.088 RESID 151 (K): N 116.869 116.869 117.186 -0.317 RESID 151 (K): HA 3.906 3.906 4.253 -0.347 RESID 151 (K): CA 58.770 58.770 58.587 0.183 RESID 151 (K): CB 32.741 32.741 32.259 0.482 RESID 152 (E): N 115.868 115.868 119.269 -3.401 RESID 152 (E): HA 4.053 4.053 4.155 -0.102 RESID 152 (E): CA 58.656 58.656 58.633 0.023 RESID 152 (E): CB 29.753 29.753 30.193 -0.440 RESID 153 (I): N 110.437 110.437 118.864 -8.427 RESID 153 (I): HA 4.176 4.176 3.997 0.179 RESID 153 (I): CA 61.034 61.034 62.894 -1.859 RESID 153 (I): CB 39.272 39.272 39.816 -0.544 RESID 154 (H): N 117.779 117.779 114.375 3.404 RESID 154 (H): HA 5.174 5.174 5.049 0.125 RESID 154 (H): CA 51.616 51.616 52.346 -0.730 RESID 154 (H): CB 28.547 28.547 28.528 0.019 N HA C CA CB H RESID 4 (E): 3.184 0.375 ----- -0.670 1.619 ----- RESID 5 (L): 1.860 0.144 ----- -1.577 0.232 ----- RESID 6 (T): -0.153 -0.304 ----- 0.058 -0.701 ----- RESID 7 (T): 4.947 -0.079 ----- -0.516 -0.065 ----- RESID 8 (Q): -0.630 ----- ----- 0.070 ----- ----- RESID 9 (D): 2.817 0.069 ----- 0.145 -0.287 ----- RESID 10 (G): 0.707 ----- ----- -0.130 ----- ----- RESID 11 (E): -0.877 -0.095 ----- 0.059 1.954 ----- RESID 12 (D): 3.120 0.208 ----- -0.821 0.787 ----- RESID 13 (F): 4.672 -0.734 ----- 2.515 0.190 ----- RESID 14 (K): -2.056 -0.437 ----- 1.683 -0.117 ----- RESID 15 (S): -0.580 0.114 ----- -0.789 -0.135 ----- RESID 16 (F): 2.014 -0.316 ----- -0.285 -1.512 ----- RESID 17 (L): 1.468 -0.512 ----- 0.445 0.281 ----- RESID 18 (D): -2.365 -0.115 ----- -1.224 -0.501 ----- RESID 19 (K): 0.655 -0.206 ----- -0.124 -0.092 ----- RESID 20 (F): 0.189 -0.212 ----- 1.049 1.270 ----- RESID 21 (T): -9.098 -0.044 ----- -2.871 ----- ----- RESID 22 (S): -5.377 -0.472 ----- -0.235 0.688 ----- RESID 23 (S): -3.117 -0.259 ----- -1.922 -0.950 ----- RESID 24 (A): 4.713 -0.282 ----- 0.932 0.906 ----- RESID 25 (A): -1.272 -0.375 ----- 3.120 -1.136 ----- RESID 26 (F): -2.301 -0.271 ----- 0.667 -1.623 ----- RESID 27 (Q): 1.224 -0.717 ----- 0.717 -0.134 ----- RESID 28 (Y): -4.213 -0.070 ----- 3.505 1.112 ----- RESID 29 (T): -6.116 -0.087 ----- 2.019 0.255 ----- RESID 30 (R): -2.984 0.870 ----- -2.548 3.436 ----- RESID 31 (V): 0.548 0.065 ----- 0.407 -1.982 ----- RESID 32 (K): 1.608 -0.327 ----- -0.253 -2.958 ----- RESID 33 (F): 0.742 -0.417 ----- 0.557 0.620 ----- RESID 34 (P): ----- 0.146 ----- -1.311 0.700 ----- RESID 35 (L): -0.547 -0.446 ----- 0.577 -1.828 ----- RESID 36 (K): -2.155 -0.366 ----- 2.328 -0.426 ----- RESID 37 (T): -0.269 0.014 ----- 0.282 ----- ----- RESID 38 (P): ----- 0.314 ----- -0.738 0.094 ----- RESID 39 (I): 0.340 0.202 ----- -0.793 ----- ----- RESID 40 (T): 1.023 0.131 ----- 1.228 -0.202 ----- RESID 41 (L): 8.536 0.491 ----- -0.515 1.526 ----- RESID 42 (L): -0.593 0.034 ----- -0.367 2.609 ----- RESID 43 (A): -4.818 0.227 ----- -1.371 0.615 ----- RESID 44 (D): -0.909 0.030 ----- -0.933 -0.641 ----- RESID 45 (D): -3.333 -0.111 ----- -0.460 -1.107 ----- RESID 46 (G): 0.354 ----- ----- 0.398 ----- ----- RESID 47 (E): -0.341 -0.080 ----- 0.463 1.983 ----- RESID 48 (T): 1.517 -0.385 ----- 1.310 -0.926 ----- RESID 49 (E): -3.781 0.518 ----- -2.494 1.699 ----- RESID 50 (K): -4.721 -0.097 ----- -0.868 0.176 ----- RESID 51 (T): -2.989 0.269 ----- -1.884 1.148 ----- RESID 52 (F): 0.715 0.075 ----- -1.347 -0.376 ----- RESID 53 (P): ----- -0.028 ----- -0.570 0.275 ----- RESID 54 (F): 1.797 0.266 ----- -2.323 -3.066 ----- RESID 55 (T): -6.229 0.079 ----- 0.718 -1.974 ----- RESID 56 (K): -2.027 -1.759 ----- 0.093 1.324 ----- RESID 57 (E): 2.499 0.157 ----- -1.616 -2.270 ----- RESID 58 (K): -1.037 -0.018 ----- 0.785 -0.282 ----- RESID 59 (W): -6.473 -0.213 ----- 0.262 2.306 ----- RESID 60 (P): ----- -0.255 ----- -3.019 -2.519 ----- RESID 61 (L): -0.077 -0.722 ----- 0.625 -1.083 ----- RESID 62 (L): -2.464 -0.339 ----- 0.302 1.438 ----- RESID 63 (D): -6.121 -0.266 ----- -2.061 0.345 ----- RESID 64 (S): -2.158 -0.562 ----- -0.373 -1.025 ----- RESID 65 (E): -0.498 -0.079 ----- -0.728 0.345 ----- RESID 66 (T): 2.670 -0.492 ----- 3.292 -0.877 ----- RESID 67 (M): -7.323 -0.567 ----- -3.274 -4.561 ----- RESID 68 (K): -2.624 -0.180 ----- 0.050 -0.213 ----- RESID 69 (E): -2.964 -0.110 ----- -1.283 0.518 ----- RESID 70 (E): -2.435 0.180 ----- -0.306 0.287 ----- RESID 71 (R): -2.338 0.384 ----- 0.551 1.562 ----- RESID 72 (I): -1.390 0.557 ----- -1.925 3.348 ----- RESID 73 (T): -2.570 0.265 ----- -0.869 -0.140 ----- RESID 74 (Q): -3.555 -0.121 ----- 0.431 -1.189 ----- RESID 75 (E): 4.226 -0.299 ----- 2.013 -0.622 ----- RESID 76 (E): -4.839 -0.018 ----- 0.220 -0.967 ----- RESID 77 (G): 0.328 ----- ----- 0.321 ----- ----- RESID 78 (G): 1.663 ----- ----- 0.275 ----- ----- RESID 79 (I): -0.690 0.252 ----- -1.215 1.314 ----- RESID 80 (Y): 0.336 -0.318 ----- -0.423 1.181 ----- RESID 81 (V): 0.684 -0.183 ----- 0.939 -1.358 ----- RESID 82 (S): -2.118 0.353 ----- -2.285 0.339 ----- RESID 83 (K): -3.808 -0.051 ----- -0.005 -1.789 ----- RESID 84 (F): 0.658 0.177 ----- 0.326 -1.583 ----- RESID 85 (T): 6.065 -0.281 ----- -0.036 -1.902 ----- RESID 86 (L): -1.697 0.097 ----- 0.356 0.908 ----- RESID 87 (N): 4.339 0.398 ----- -1.431 -0.174 ----- RESID 88 (E): -1.078 0.027 ----- 1.151 -1.689 ----- RESID 89 (P): ----- -0.072 ----- 0.851 0.141 ----- RESID 90 (K): -6.931 0.076 ----- -0.524 -0.193 ----- RESID 91 (H): 0.857 0.240 ----- -1.054 -0.575 ----- RESID 92 (K): -2.745 0.472 ----- -0.823 0.630 ----- RESID 93 (I): -1.344 0.815 ----- 0.435 -0.956 ----- RESID 94 (F): 0.444 -0.356 ----- -1.169 ----- ----- RESID 95 (E): -1.384 0.390 ----- 0.063 0.481 ----- RESID 96 (A): -0.651 0.126 ----- -0.683 1.418 ----- RESID 97 (G): -1.993 ----- ----- -0.102 ----- ----- RESID 98 (Y): -0.465 -0.001 ----- 1.114 -0.358 ----- RESID 99 (E): -3.092 0.002 ----- -1.040 0.376 ----- RESID 100 (E): 0.061 -0.545 ----- 1.166 -2.145 ----- RESID 101 (S): -1.978 0.171 ----- -0.970 0.368 ----- RESID 102 (E): -1.246 -0.069 ----- -0.398 -0.024 ----- RESID 103 (V): 3.210 0.037 ----- 0.173 -0.469 ----- RESID 104 (D): 2.100 -0.060 ----- 0.037 -1.744 ----- RESID 105 (L): 0.836 0.225 ----- -0.577 1.025 ----- RESID 106 (R): 1.811 0.588 ----- 0.242 -0.811 ----- RESID 107 (V): 6.329 0.329 ----- 0.255 -1.282 ----- RESID 108 (E): 6.099 0.485 ----- -0.360 -1.165 ----- RESID 109 (F): 2.736 0.610 ----- -0.833 0.375 ----- RESID 110 (E): 1.107 -0.387 ----- 0.871 0.734 ----- RESID 111 (L): 8.492 0.022 ----- -1.827 -2.206 ----- RESID 112 (Q): 4.900 0.099 ----- -0.186 -1.093 ----- RESID 113 (A): -0.356 -0.327 ----- 3.129 -1.278 ----- RESID 114 (D): -0.937 0.182 ----- -1.859 -0.415 ----- RESID 115 (G): 5.272 ----- ----- 0.245 ----- ----- RESID 116 (K): -0.116 -0.198 ----- -0.437 0.033 ----- RESID 117 (W): -3.831 ----- ----- -0.356 ----- ----- RESID 118 (Y): -5.730 0.298 ----- -0.813 0.805 ----- RESID 119 (V): 0.196 -0.411 ----- 2.359 ----- ----- RESID 120 (V): 3.301 0.261 ----- -1.161 -0.691 ----- RESID 121 (D): -0.605 0.382 ----- -0.539 -0.744 ----- RESID 122 (C): -2.658 0.716 ----- -1.415 3.139 ----- RESID 123 (Y): 1.025 0.262 ----- -1.337 0.292 ----- RESID 124 (T): 3.149 0.296 ----- -2.586 -3.005 ----- RESID 125 (G): 3.933 ----- ----- 0.852 ----- ----- RESID 126 (W): -1.921 -0.064 ----- 1.591 0.019 ----- RESID 127 (Y): -3.829 0.410 ----- -3.865 2.173 ----- RESID 128 (G): -3.548 ----- ----- 1.192 ----- ----- RESID 129 (Y): -1.207 -0.032 ----- 0.875 0.862 ----- RESID 130 (D): -3.938 -0.368 ----- -1.665 -3.139 ----- RESID 131 (L): 3.065 -0.442 ----- 1.574 -1.593 ----- RESID 132 (P): ----- -0.297 ----- 65.639 -0.818 ----- RESID 133 (I): 3.538 0.070 ----- 1.308 -0.152 ----- RESID 134 (G): 1.129 ----- ----- -0.133 ----- ----- RESID 135 (E): -4.452 0.389 ----- -1.227 1.211 ----- RESID 136 (L): 1.801 0.178 ----- 1.190 -0.400 ----- RESID 137 (K): 0.125 0.071 ----- 1.027 -0.387 ----- RESID 138 (Q): 0.170 -0.003 ----- -0.844 0.388 ----- RESID 139 (T): 2.999 0.358 ----- 2.443 -0.010 ----- RESID 140 (I): -3.004 -0.223 ----- 0.379 0.334 ----- RESID 141 (Q): -0.341 0.227 ----- -1.105 -0.993 ----- RESID 142 (N): 3.574 0.078 ----- 0.133 0.133 ----- RESID 143 (V): 2.030 -0.548 ----- 0.566 -0.288 ----- RESID 144 (K): -0.599 -0.023 ----- 0.062 -0.262 ----- RESID 145 (E): 0.375 0.145 ----- -0.522 -0.324 ----- RESID 146 (E): 1.278 0.223 ----- -0.509 -1.262 ----- RESID 147 (N): 1.044 0.051 ----- -1.851 -0.448 ----- RESID 148 (A): 0.865 0.006 ----- 0.058 -0.642 ----- RESID 149 (A): -1.736 0.296 ----- -0.215 -0.682 ----- RESID 150 (F): 0.410 0.435 ----- 0.425 0.088 ----- RESID 151 (K): -0.317 -0.347 ----- 0.183 0.482 ----- RESID 152 (E): -3.401 -0.102 ----- 0.023 -0.440 ----- RESID 153 (I): -8.427 0.179 ----- -1.859 -0.544 ----- RESID 154 (H): 3.404 0.125 ----- -0.730 0.019 ----- DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 146 Average Difference: 0.335 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 150 Average Difference: 0.004 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.479 ppm Count: 152 Average Difference: -0.274 +/- 5.490 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 136 Average Difference: 0.179 +/- 1.303 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 3 (S): N 114.847 114.847 118.089 -3.242 RESID 3 (S): HA 4.463 4.463 4.107 0.355 RESID 3 (S): CA 58.340 58.340 59.716 -1.376 RESID 3 (S): CB 63.457 63.457 63.518 -0.061 RESID 4 (E): N 121.498 121.498 118.963 2.535 RESID 4 (E): HA 4.332 4.332 4.433 -0.101 RESID 4 (E): CA 56.443 56.443 55.872 0.571 RESID 4 (E): CB 29.966 29.966 31.560 -1.594 RESID 5 (L): N 121.589 121.589 123.819 -2.230 RESID 5 (L): HA 4.437 4.437 4.706 -0.269 RESID 5 (L): CA 55.019 55.019 55.089 -0.070 RESID 5 (L): CB 42.243 42.243 41.749 0.494 RESID 6 (T): N 113.708 113.708 115.565 -1.857 RESID 6 (T): HA 4.470 4.470 4.747 -0.277 RESID 6 (T): CA 61.409 61.409 60.663 0.745 RESID 6 (T): CB 69.544 69.544 70.279 -0.735 RESID 7 (T): N 114.945 114.945 113.525 1.420 RESID 7 (T): HA 4.415 4.415 4.717 -0.302 RESID 7 (T): CA 61.435 61.435 61.668 -0.233 RESID 7 (T): CB 69.506 69.506 70.197 -0.691 RESID 8 (Q): N 121.368 121.368 124.390 -3.022 RESID 8 (Q): CA 55.684 55.684 55.349 0.335 RESID 9 (D): N 120.595 120.595 119.793 0.802 RESID 9 (D): HA 4.647 4.647 4.314 0.333 RESID 9 (D): CA 54.115 54.115 54.842 -0.727 RESID 9 (D): CB 41.328 41.328 40.207 1.121 RESID 10 (G): N 106.984 106.984 101.439 5.545 RESID 10 (G): CA 44.495 44.495 44.371 0.124 RESID 11 (E): N 120.879 120.879 120.636 0.243 RESID 11 (E): HA 4.189 4.189 4.459 -0.270 RESID 11 (E): CA 56.510 56.510 55.022 1.488 RESID 11 (E): CB 33.069 33.069 31.726 1.343 RESID 12 (D): N 126.686 126.686 123.133 3.553 RESID 12 (D): HA 4.750 4.750 4.338 0.412 RESID 12 (D): CA 54.347 54.347 54.363 -0.016 RESID 12 (D): CB 42.771 42.771 42.050 0.721 RESID 13 (F): N 128.055 128.055 120.387 7.668 RESID 13 (F): HA 3.412 3.412 4.073 -0.661 RESID 13 (F): CA 62.551 62.551 59.443 3.108 RESID 13 (F): CB 38.833 38.833 38.479 0.354 RESID 14 (K): N 117.498 117.498 119.153 -1.655 RESID 14 (K): HA 3.581 3.581 4.327 -0.746 RESID 14 (K): CA 59.461 59.461 57.985 1.476 RESID 14 (K): CB 31.344 31.344 32.279 -0.935 RESID 15 (S): N 113.775 113.775 115.063 -1.288 RESID 15 (S): HA 4.167 4.167 4.168 -0.001 RESID 15 (S): CA 61.099 61.099 61.731 -0.632 RESID 15 (S): CB 62.428 62.428 62.492 -0.064 RESID 16 (F): N 122.292 122.292 120.022 2.270 RESID 16 (F): HA 4.290 4.290 4.562 -0.272 RESID 16 (F): CA 59.773 59.773 60.257 -0.484 RESID 16 (F): CB 37.175 37.175 38.498 -1.323 RESID 17 (L): N 122.472 122.472 120.971 1.501 RESID 17 (L): HA 2.850 2.850 3.330 -0.480 RESID 17 (L): CA 56.619 56.619 56.080 0.539 RESID 17 (L): CB 40.462 40.462 40.155 0.307 RESID 18 (D): N 117.331 117.331 120.311 -2.980 RESID 18 (D): HA 4.115 4.115 4.217 -0.102 RESID 18 (D): CA 56.395 56.395 57.336 -0.941 RESID 18 (D): CB 40.353 40.353 40.912 -0.559 RESID 19 (K): N 120.032 120.032 118.393 1.639 RESID 19 (K): HA 3.677 3.677 3.926 -0.249 RESID 19 (K): CA 59.067 59.067 59.265 -0.198 RESID 19 (K): CB 31.936 31.936 32.502 -0.566 RESID 20 (F): N 119.607 119.607 120.248 -0.641 RESID 20 (F): HA 4.109 4.109 4.316 -0.207 RESID 20 (F): CA 62.090 62.090 60.864 1.226 RESID 20 (F): CB 40.469 40.469 39.116 1.353 RESID 21 (T): N 101.473 101.473 110.796 -9.323 RESID 21 (T): HA 4.259 4.259 4.029 0.230 RESID 21 (T): CA 61.774 61.774 63.642 -1.868 RESID 22 (S): N 111.453 111.453 116.117 -4.664 RESID 22 (S): HA 4.165 4.165 4.144 0.021 RESID 22 (S): CA 58.215 58.215 56.683 1.532 RESID 22 (S): CB 64.570 64.570 63.395 1.175 RESID 23 (S): N 114.184 114.184 114.169 0.015 RESID 23 (S): HA 4.764 4.764 4.945 -0.181 RESID 23 (S): CA 55.669 55.669 57.298 -1.629 RESID 23 (S): CB 64.011 64.011 66.075 -2.064 RESID 24 (A): N 133.370 133.370 124.799 8.571 RESID 24 (A): HA 3.956 3.956 4.421 -0.465 RESID 24 (A): CA 55.106 55.106 53.278 1.829 RESID 24 (A): CB 19.835 19.835 19.355 0.480 RESID 25 (A): N 117.430 117.430 121.579 -4.149 RESID 25 (A): HA 4.317 4.317 4.496 -0.179 RESID 25 (A): CA 55.201 55.201 54.514 0.687 RESID 25 (A): CB 18.349 18.349 18.445 -0.096 RESID 26 (F): N 116.042 116.042 114.960 1.082 RESID 26 (F): HA 4.310 4.310 4.676 -0.366 RESID 26 (F): CA 60.759 60.759 57.941 2.818 RESID 26 (F): CB 39.310 39.310 39.531 -0.221 RESID 27 (Q): N 121.820 121.820 119.200 2.620 RESID 27 (Q): HA 3.391 3.391 4.158 -0.767 RESID 27 (Q): CA 60.094 60.094 59.214 0.880 RESID 27 (Q): CB 27.457 27.457 28.660 -1.202 RESID 28 (Y): N 111.517 111.517 117.688 -6.171 RESID 28 (Y): HA 4.130 4.130 3.995 0.135 RESID 28 (Y): CA 62.357 62.357 60.609 1.748 RESID 28 (Y): CB 38.568 38.568 37.831 0.737 RESID 29 (T): N 106.324 106.324 112.156 -5.832 RESID 29 (T): HA 4.489 4.489 3.926 0.563 RESID 29 (T): CA 63.765 63.765 63.953 -0.188 RESID 29 (T): CB 69.568 69.568 68.295 1.273 RESID 30 (R): N 117.696 117.696 120.684 -2.988 RESID 30 (R): HA 4.701 4.701 4.168 0.533 RESID 30 (R): CA 52.760 52.760 54.809 -2.049 RESID 30 (R): CB 35.047 35.047 30.790 4.257 RESID 31 (V): N 119.395 119.395 118.937 0.458 RESID 31 (V): HA 4.230 4.230 4.447 -0.217 RESID 31 (V): CA 61.191 61.191 60.940 0.252 RESID 31 (V): CB 32.173 32.173 34.790 -2.617 RESID 32 (K): N 126.124 126.124 124.737 1.387 RESID 32 (K): HA 4.184 4.184 4.445 -0.261 RESID 32 (K): CA 53.958 53.958 55.551 -1.593 RESID 32 (K): CB 31.112 31.112 33.815 -2.703 RESID 33 (F): N 119.303 119.303 118.242 1.061 RESID 33 (F): HA 4.514 4.514 4.963 -0.449 RESID 33 (F): CA 56.272 56.272 56.012 0.260 RESID 33 (F): CB 40.378 40.378 39.924 0.454 RESID 34 (P): HA 4.968 4.968 4.737 0.231 RESID 34 (P): CA 61.633 61.633 63.043 -1.410 RESID 34 (P): CB 33.732 33.732 32.950 0.782 RESID 35 (L): N 120.016 120.016 119.666 0.350 RESID 35 (L): HA 4.222 4.222 4.768 -0.546 RESID 35 (L): CA 54.840 54.840 53.456 1.384 RESID 35 (L): CB 41.244 41.244 44.049 -2.805 RESID 36 (K): N 117.066 117.066 119.264 -2.198 RESID 36 (K): HA 3.975 3.975 4.298 -0.323 RESID 36 (K): CA 60.247 60.247 57.898 2.349 RESID 36 (K): CB 32.832 32.832 32.977 -0.145 RESID 37 (T): N 117.574 117.574 117.888 -0.314 RESID 37 (T): HA 4.797 4.797 4.873 -0.076 RESID 37 (T): CA 60.396 60.396 58.742 1.654 RESID 38 (P): HA 5.019 5.019 4.677 0.342 RESID 38 (P): CA 61.923 61.923 62.546 -0.623 RESID 38 (P): CB 32.631 32.631 32.868 -0.237 RESID 39 (I): N 119.949 119.949 118.263 1.686 RESID 39 (I): HA 4.239 4.239 4.013 0.226 RESID 39 (I): CA 62.133 62.133 63.576 -1.443 RESID 40 (T): N 123.962 123.962 111.248 12.714 RESID 40 (T): HA 5.057 5.057 4.197 0.860 RESID 40 (T): CA 62.262 62.262 63.405 -1.143 RESID 40 (T): CB 69.891 69.891 67.295 2.596 RESID 41 (L): N 125.633 125.633 117.763 7.870 RESID 41 (L): HA 5.102 5.102 4.736 0.366 RESID 41 (L): CA 52.638 52.638 52.431 0.207 RESID 41 (L): CB 45.180 45.180 43.597 1.583 RESID 42 (L): N 120.788 120.788 120.189 0.599 RESID 42 (L): HA 4.748 4.748 4.732 0.016 RESID 42 (L): CA 53.724 53.724 53.182 0.542 RESID 42 (L): CB 44.384 44.384 42.569 1.815 RESID 43 (A): N 123.073 123.073 127.398 -4.325 RESID 43 (A): HA 4.430 4.430 4.171 0.259 RESID 43 (A): CA 51.288 51.288 52.691 -1.403 RESID 43 (A): CB 20.014 20.014 19.241 0.772 RESID 44 (D): N 118.196 118.196 118.504 -0.308 RESID 44 (D): HA 4.426 4.426 4.338 0.088 RESID 44 (D): CA 56.028 56.028 57.432 -1.404 RESID 44 (D): CB 40.210 40.210 40.685 -0.475 RESID 45 (D): N 115.018 115.018 117.569 -2.551 RESID 45 (D): HA 4.469 4.469 4.475 -0.006 RESID 45 (D): CA 53.794 53.794 54.661 -0.867 RESID 45 (D): CB 39.864 39.864 40.829 -0.965 RESID 46 (G): N 107.499 107.499 108.853 -1.354 RESID 46 (G): CA 45.914 45.914 45.676 0.238 RESID 47 (E): N 117.331 117.331 117.132 0.199 RESID 47 (E): HA 4.531 4.531 4.530 0.001 RESID 47 (E): CA 56.938 56.938 55.617 1.321 RESID 47 (E): CB 33.133 33.133 30.373 2.760 RESID 48 (T): N 118.462 118.462 116.334 2.128 RESID 48 (T): HA 4.243 4.243 4.522 -0.279 RESID 48 (T): CA 62.834 62.834 61.771 1.063 RESID 48 (T): CB 68.649 68.649 70.634 -1.985 RESID 49 (E): N 123.834 123.834 128.003 -4.169 RESID 49 (E): HA 4.945 4.945 4.476 0.469 RESID 49 (E): CA 55.358 55.358 56.892 -1.534 RESID 49 (E): CB 31.395 31.395 29.019 2.376 RESID 50 (K): N 122.868 122.868 126.850 -3.982 RESID 50 (K): HA 4.641 4.641 4.474 0.167 RESID 50 (K): CA 54.111 54.111 55.825 -1.714 RESID 50 (K): CB 35.312 35.312 33.145 2.167 RESID 51 (T): N 111.386 111.386 115.276 -3.890 RESID 51 (T): HA 5.619 5.619 4.455 1.164 RESID 51 (T): CA 58.980 58.980 61.992 -3.011 RESID 51 (T): CB 71.277 71.277 69.669 1.608 RESID 52 (F): N 120.631 120.631 118.051 2.580 RESID 52 (F): HA 4.963 4.963 4.883 0.080 RESID 52 (F): CA 54.129 54.129 55.281 -1.152 RESID 52 (F): CB 41.049 41.049 41.653 -0.604 RESID 53 (P): HA 4.448 4.448 4.559 -0.111 RESID 53 (P): CA 62.489 62.489 62.836 -0.347 RESID 53 (P): CB 32.240 32.240 32.582 -0.342 RESID 54 (F): N 128.034 128.034 122.526 5.508 RESID 54 (F): HA 4.828 4.828 4.699 0.129 RESID 54 (F): CA 55.509 55.509 57.305 -1.796 RESID 54 (F): CB 37.028 37.028 41.230 -4.202 RESID 55 (T): N 111.757 111.757 116.883 -5.126 RESID 55 (T): HA 4.413 4.413 4.419 -0.006 RESID 55 (T): CA 60.578 60.578 59.816 0.762 RESID 55 (T): CB 69.447 69.447 71.798 -2.351 RESID 56 (K): N 118.734 118.734 120.716 -1.982 RESID 56 (K): HA 2.482 2.482 4.390 -1.908 RESID 56 (K): CA 59.381 59.381 58.869 0.512 RESID 56 (K): CB 33.250 33.250 31.764 1.486 RESID 57 (E): N 119.675 119.675 119.564 0.111 RESID 57 (E): HA 4.269 4.269 4.011 0.258 RESID 57 (E): CA 57.152 57.152 59.110 -1.958 RESID 57 (E): CB 26.950 26.950 29.593 -2.643 RESID 58 (K): N 114.700 114.700 113.403 1.297 RESID 58 (K): HA 4.312 4.312 4.482 -0.170 RESID 58 (K): CA 55.595 55.595 54.330 1.265 RESID 58 (K): CB 32.011 32.011 31.294 0.717 RESID 59 (W): N 118.204 118.204 126.269 -8.065 RESID 59 (W): HA 5.099 5.099 5.309 -0.210 RESID 59 (W): CA 55.577 55.577 56.385 -0.808 RESID 59 (W): CB 32.037 32.037 30.386 1.651 RESID 60 (P): HA 4.263 4.263 4.392 -0.129 RESID 60 (P): CA 59.721 59.721 62.730 -3.009 RESID 60 (P): CB 29.849 29.849 32.028 -2.179 RESID 61 (L): N 123.758 123.758 123.984 -0.226 RESID 61 (L): HA 3.639 3.639 4.367 -0.728 RESID 61 (L): CA 54.875 54.875 54.967 -0.092 RESID 61 (L): CB 40.815 40.815 42.437 -1.622 RESID 62 (L): N 124.052 124.052 121.786 2.266 RESID 62 (L): HA 4.355 4.355 4.454 -0.098 RESID 62 (L): CA 53.992 53.992 53.704 0.288 RESID 62 (L): CB 44.686 44.686 43.982 0.704 RESID 63 (D): N 117.271 117.271 116.469 0.802 RESID 63 (D): HA 5.033 5.033 4.841 0.192 RESID 63 (D): CA 51.101 51.101 52.369 -1.268 RESID 63 (D): CB 43.345 43.345 42.728 0.617 RESID 64 (S): N 112.856 112.856 114.337 -1.481 RESID 64 (S): HA 3.865 3.865 4.351 -0.486 RESID 64 (S): CA 60.910 60.910 60.664 0.245 RESID 64 (S): CB 62.378 62.378 63.180 -0.802 RESID 65 (E): N 120.070 120.070 120.264 -0.194 RESID 65 (E): HA 4.018 4.018 4.432 -0.414 RESID 65 (E): CA 58.343 58.343 58.185 0.158 RESID 65 (E): CB 28.887 28.887 30.162 -1.275 RESID 66 (T): N 115.852 115.852 115.175 0.677 RESID 66 (T): HA 3.991 3.991 4.489 -0.498 RESID 66 (T): CA 65.804 65.804 64.127 1.677 RESID 66 (T): CB 68.451 68.451 69.629 -1.178 RESID 67 (M): N 113.585 113.585 120.785 -7.200 RESID 67 (M): HA 4.267 4.267 4.576 -0.309 RESID 67 (M): CA 52.135 52.135 54.319 -2.184 RESID 67 (M): CB 28.963 28.963 33.001 -4.038 RESID 68 (K): N 118.462 118.462 119.599 -1.137 RESID 68 (K): HA 4.370 4.370 4.610 -0.240 RESID 68 (K): CA 55.482 55.482 54.972 0.510 RESID 68 (K): CB 34.179 34.179 33.699 0.480 RESID 69 (E): N 121.700 121.700 121.416 0.284 RESID 69 (E): HA 4.524 4.524 5.217 -0.693 RESID 69 (E): CA 55.942 55.942 55.652 0.290 RESID 69 (E): CB 30.424 30.424 30.846 -0.422 RESID 70 (E): N 123.445 123.445 125.417 -1.972 RESID 70 (E): HA 4.697 4.697 4.582 0.115 RESID 70 (E): CA 55.473 55.473 55.582 -0.109 RESID 70 (E): CB 33.162 33.162 33.492 -0.330 RESID 71 (R): N 122.150 122.150 123.095 -0.945 RESID 71 (R): HA 5.151 5.151 4.932 0.219 RESID 71 (R): CA 55.448 55.448 55.381 0.067 RESID 71 (R): CB 31.703 31.703 30.780 0.923 RESID 72 (I): N 125.686 125.686 127.259 -1.573 RESID 72 (I): HA 4.596 4.596 4.062 0.534 RESID 72 (I): CA 59.512 59.512 61.294 -1.782 RESID 72 (I): CB 41.095 41.095 37.594 3.501 RESID 73 (T): N 121.600 121.600 123.873 -2.273 RESID 73 (T): HA 4.603 4.603 4.439 0.164 RESID 73 (T): CA 61.937 61.937 61.706 0.231 RESID 73 (T): CB 68.669 68.669 68.919 -0.250 RESID 74 (Q): N 124.607 124.607 127.983 -3.376 RESID 74 (Q): HA 4.581 4.581 4.631 -0.050 RESID 74 (Q): CA 54.689 54.689 54.375 0.314 RESID 74 (Q): CB 29.490 29.490 30.868 -1.378 RESID 75 (E): N 122.962 122.962 118.503 4.459 RESID 75 (E): HA 4.059 4.059 4.299 -0.240 RESID 75 (E): CA 58.845 58.845 57.024 1.821 RESID 75 (E): CB 29.573 29.573 30.258 -0.685 RESID 76 (E): N 115.466 115.466 122.192 -6.726 RESID 76 (E): HA 4.308 4.308 4.454 -0.146 RESID 76 (E): CA 56.777 56.777 55.971 0.806 RESID 76 (E): CB 29.072 29.072 28.386 0.686 RESID 77 (G): N 106.771 106.771 106.883 -0.112 RESID 77 (G): CA 45.014 45.014 45.266 -0.251 RESID 78 (G): N 108.535 108.535 108.170 0.365 RESID 78 (G): CA 44.707 44.707 44.516 0.191 RESID 79 (I): N 121.066 121.066 120.715 0.351 RESID 79 (I): HA 4.807 4.807 4.938 -0.131 RESID 79 (I): CA 60.343 60.343 60.409 -0.066 RESID 79 (I): CB 39.220 39.220 39.431 -0.211 RESID 80 (Y): N 130.709 130.709 129.837 0.872 RESID 80 (Y): HA 4.264 4.264 4.288 -0.024 RESID 80 (Y): CA 58.161 58.161 55.577 2.584 RESID 80 (Y): CB 40.621 40.621 38.642 1.979 RESID 81 (V): N 126.965 126.965 127.351 -0.386 RESID 81 (V): HA 4.854 4.854 4.571 0.283 RESID 81 (V): CA 60.457 60.457 60.853 -0.396 RESID 81 (V): CB 35.004 35.004 34.398 0.607 RESID 82 (S): N 120.914 120.914 122.210 -1.296 RESID 82 (S): HA 5.185 5.185 5.075 0.110 RESID 82 (S): CA 55.260 55.260 57.459 -2.199 RESID 82 (S): CB 64.785 64.785 64.176 0.609 RESID 83 (K): N 119.415 119.415 122.320 -2.905 RESID 83 (K): HA 4.778 4.778 4.614 0.164 RESID 83 (K): CA 54.759 54.759 55.148 -0.389 RESID 83 (K): CB 35.514 35.514 37.089 -1.575 RESID 84 (F): N 119.220 119.220 120.550 -1.330 RESID 84 (F): HA 5.441 5.441 4.902 0.539 RESID 84 (F): CA 58.414 58.414 58.737 -0.323 RESID 84 (F): CB 37.523 37.523 38.318 -0.795 RESID 85 (T): N 119.257 119.257 121.255 -1.998 RESID 85 (T): HA 4.057 4.057 4.052 0.005 RESID 85 (T): CA 62.660 62.660 64.136 -1.476 RESID 85 (T): CB 67.698 67.698 69.193 -1.495 RESID 86 (L): N 121.612 121.612 121.530 0.082 RESID 86 (L): HA 4.598 4.598 4.436 0.162 RESID 86 (L): CA 55.245 55.245 55.078 0.167 RESID 86 (L): CB 44.657 44.657 43.337 1.320 RESID 87 (N): N 127.684 127.684 119.755 7.929 RESID 87 (N): HA 5.011 5.011 4.749 0.262 RESID 87 (N): CA 51.299 51.299 52.828 -1.529 RESID 87 (N): CB 38.595 38.595 38.980 -0.385 RESID 88 (E): N 120.509 120.509 121.790 -1.281 RESID 88 (E): HA 4.857 4.857 4.710 0.147 RESID 88 (E): CA 54.382 54.382 53.816 0.566 RESID 88 (E): CB 29.808 29.808 29.546 0.262 RESID 89 (P): HA 4.381 4.381 4.359 0.022 RESID 89 (P): CA 65.898 65.898 65.309 0.589 RESID 89 (P): CB 32.351 32.351 32.050 0.301 RESID 90 (K): N 107.288 107.288 116.353 -9.065 RESID 90 (K): HA 4.684 4.684 4.838 -0.154 RESID 90 (K): CA 54.979 54.979 55.824 -0.845 RESID 90 (K): CB 32.994 32.994 32.487 0.507 RESID 91 (H): N 119.523 119.523 118.083 1.440 RESID 91 (H): HA 5.777 5.777 5.377 0.400 RESID 91 (H): CA 53.705 53.705 55.010 -1.305 RESID 91 (H): CB 32.194 32.194 32.593 -0.399 RESID 92 (K): N 122.527 122.527 127.540 -5.013 RESID 92 (K): HA 5.129 5.129 4.855 0.274 RESID 92 (K): CA 54.291 54.291 54.581 -0.290 RESID 92 (K): CB 37.479 37.479 34.961 2.518 RESID 93 (I): N 121.564 121.564 123.077 -1.513 RESID 93 (I): HA 5.310 5.310 4.375 0.935 RESID 93 (I): CA 61.137 61.137 58.844 2.292 RESID 93 (I): CB 41.088 41.088 38.272 2.816 RESID 94 (F): N 128.955 128.955 125.627 3.328 RESID 94 (F): HA 4.900 4.900 4.503 0.397 RESID 94 (F): CA 55.843 55.843 55.964 -0.121 RESID 95 (E): N 124.809 124.809 126.884 -2.075 RESID 95 (E): HA 5.418 5.418 4.412 1.006 RESID 95 (E): CA 54.481 54.481 54.369 0.112 RESID 95 (E): CB 35.160 35.160 31.596 3.564 RESID 96 (A): N 123.759 123.759 127.714 -3.955 RESID 96 (A): HA 5.379 5.379 5.043 0.336 RESID 96 (A): CA 49.541 49.541 50.426 -0.885 RESID 96 (A): CB 23.830 23.830 21.080 2.750 RESID 97 (G): N 106.592 106.592 111.144 -4.552 RESID 97 (G): CA 45.435 45.435 45.046 0.389 RESID 98 (Y): N 119.250 119.250 119.800 -0.550 RESID 98 (Y): HA 4.818 4.818 4.676 0.142 RESID 98 (Y): CA 59.387 59.387 58.873 0.514 RESID 98 (Y): CB 38.122 38.122 39.159 -1.037 RESID 99 (E): N 123.080 123.080 124.413 -1.333 RESID 99 (E): HA 4.009 4.009 4.159 -0.150 RESID 99 (E): CA 58.409 58.409 58.771 -0.362 RESID 99 (E): CB 30.254 30.254 30.007 0.247 RESID 100 (E): N 116.459 116.459 115.127 1.332 RESID 100 (E): HA 4.036 4.036 4.522 -0.486 RESID 100 (E): CA 57.404 57.404 55.920 1.484 RESID 100 (E): CB 27.576 27.576 29.615 -2.039 RESID 101 (S): N 113.069 113.069 115.444 -2.375 RESID 101 (S): HA 4.839 4.839 4.549 0.290 RESID 101 (S): CA 56.024 56.024 56.778 -0.754 RESID 101 (S): CB 64.806 64.806 64.217 0.589 RESID 102 (E): N 120.439 120.439 121.062 -0.623 RESID 102 (E): HA 4.389 4.389 4.359 0.030 RESID 102 (E): CA 55.804 55.804 56.043 -0.239 RESID 102 (E): CB 29.985 29.985 30.186 -0.200 RESID 103 (V): N 118.899 118.899 114.103 4.796 RESID 103 (V): HA 4.086 4.086 4.068 0.018 RESID 103 (V): CA 62.699 62.699 61.751 0.948 RESID 103 (V): CB 32.261 32.261 32.687 -0.426 RESID 104 (D): N 120.965 120.965 121.529 -0.564 RESID 104 (D): HA 5.003 5.003 4.997 0.006 RESID 104 (D): CA 54.914 54.914 55.577 -0.663 RESID 104 (D): CB 42.791 42.791 43.630 -0.839 RESID 105 (L): N 120.365 120.365 118.202 2.163 RESID 105 (L): HA 5.295 5.295 5.117 0.178 RESID 105 (L): CA 54.431 54.431 54.584 -0.153 RESID 105 (L): CB 46.001 46.001 45.820 0.181 RESID 106 (R): N 126.289 126.289 122.496 3.793 RESID 106 (R): HA 5.825 5.825 5.288 0.537 RESID 106 (R): CA 54.672 54.672 54.112 0.560 RESID 106 (R): CB 33.920 33.920 34.587 -0.667 RESID 107 (V): N 126.145 126.145 118.076 8.069 RESID 107 (V): HA 4.679 4.679 4.146 0.533 RESID 107 (V): CA 61.671 61.671 61.265 0.406 RESID 107 (V): CB 35.350 35.350 35.803 -0.453 RESID 108 (E): N 127.093 127.093 125.189 1.904 RESID 108 (E): HA 5.267 5.267 4.523 0.744 RESID 108 (E): CA 54.761 54.761 55.019 -0.258 RESID 108 (E): CB 32.567 32.567 31.348 1.219 RESID 109 (F): N 124.592 124.592 122.401 2.191 RESID 109 (F): HA 6.028 6.028 4.848 1.180 RESID 109 (F): CA 55.945 55.945 55.870 0.075 RESID 109 (F): CB 43.099 43.099 40.501 2.598 RESID 110 (E): N 122.143 122.143 121.832 0.311 RESID 110 (E): HA 5.193 5.193 5.541 -0.348 RESID 110 (E): CA 55.443 55.443 54.639 0.805 RESID 110 (E): CB 35.816 35.816 34.755 1.061 RESID 111 (L): N 129.616 129.616 121.926 7.690 RESID 111 (L): HA 3.808 3.808 4.284 -0.476 RESID 111 (L): CA 53.470 53.470 54.150 -0.680 RESID 111 (L): CB 40.400 40.400 42.978 -2.578 RESID 112 (Q): N 124.742 124.742 123.607 1.135 RESID 112 (Q): HA 4.439 4.439 4.174 0.265 RESID 112 (Q): CA 55.802 55.802 57.647 -1.845 RESID 112 (Q): CB 28.753 28.753 29.268 -0.515 RESID 113 (A): N 121.195 121.195 120.130 1.065 RESID 113 (A): HA 4.048 4.048 4.438 -0.390 RESID 113 (A): CA 54.518 54.518 52.145 2.373 RESID 113 (A): CB 18.199 18.199 19.262 -1.063 RESID 114 (D): N 114.525 114.525 116.901 -2.376 RESID 114 (D): HA 4.399 4.399 4.593 -0.194 RESID 114 (D): CA 52.908 52.908 54.493 -1.585 RESID 114 (D): CB 39.058 39.058 42.119 -3.061 RESID 115 (G): N 107.526 107.526 107.267 0.259 RESID 115 (G): CA 45.784 45.784 45.057 0.727 RESID 116 (K): N 118.818 118.818 120.513 -1.695 RESID 116 (K): HA 4.450 4.450 4.547 -0.097 RESID 116 (K): CA 54.171 54.171 55.532 -1.361 RESID 116 (K): CB 35.039 35.039 33.796 1.243 RESID 117 (W): N 118.939 118.939 123.373 -4.434 RESID 117 (W): CA 56.956 56.956 56.744 0.212 RESID 118 (Y): N 112.644 112.644 118.931 -6.287 RESID 118 (Y): HA 5.277 5.277 4.636 0.641 RESID 118 (Y): CA 56.219 56.219 57.162 -0.943 RESID 118 (Y): CB 43.282 43.282 40.099 3.183 RESID 119 (V): N 119.842 119.842 124.366 -4.524 RESID 119 (V): HA 4.515 4.515 4.039 0.476 RESID 119 (V): CA 62.442 62.442 64.384 -1.942 RESID 120 (V): N 114.552 114.552 118.136 -3.584 RESID 120 (V): HA 4.738 4.738 4.381 0.357 RESID 120 (V): CA 59.595 59.595 60.603 -1.008 RESID 120 (V): CB 32.852 32.852 32.721 0.131 RESID 121 (D): N 118.234 118.234 119.967 -1.733 RESID 121 (D): HA 5.263 5.263 4.793 0.470 RESID 121 (D): CA 53.663 53.663 53.463 0.200 RESID 121 (D): CB 43.887 43.887 44.749 -0.862 RESID 122 (C): N 121.036 121.036 121.511 -0.475 RESID 122 (C): HA 5.571 5.571 4.597 0.974 RESID 122 (C): CA 57.052 57.052 57.828 -0.776 RESID 122 (C): CB 30.834 30.834 28.734 2.100 RESID 123 (Y): N 127.672 127.672 127.740 -0.068 RESID 123 (Y): HA 5.010 5.010 4.835 0.175 RESID 123 (Y): CA 57.169 57.169 57.827 -0.658 RESID 123 (Y): CB 41.408 41.408 42.249 -0.841 RESID 124 (T): N 120.833 120.833 117.634 3.199 RESID 124 (T): HA 4.987 4.987 4.955 0.032 RESID 124 (T): CA 57.153 57.153 60.494 -3.341 RESID 124 (T): CB 68.607 68.607 71.427 -2.820 RESID 125 (G): N 114.347 114.347 111.918 2.429 RESID 125 (G): CA 46.328 46.328 45.658 0.670 RESID 126 (W): N 119.918 119.918 120.938 -1.020 RESID 126 (W): HA 4.070 4.070 4.183 -0.113 RESID 126 (W): CA 60.564 60.564 58.870 1.694 RESID 126 (W): CB 29.639 29.639 29.772 -0.133 RESID 127 (Y): N 113.911 113.911 113.180 0.731 RESID 127 (Y): HA 4.994 4.994 4.810 0.184 RESID 127 (Y): CA 53.384 53.384 57.365 -3.981 RESID 127 (Y): CB 38.584 38.584 39.274 -0.690 RESID 128 (G): N 105.181 105.181 107.682 -2.501 RESID 128 (G): CA 45.189 45.189 44.645 0.544 RESID 129 (Y): N 116.588 116.588 119.977 -3.389 RESID 129 (Y): HA 4.664 4.664 4.269 0.395 RESID 129 (Y): CA 59.565 59.565 58.377 1.188 RESID 129 (Y): CB 38.853 38.853 35.961 2.892 RESID 130 (D): N 115.195 115.195 120.632 -5.437 RESID 130 (D): HA 4.385 4.385 4.630 -0.245 RESID 130 (D): CA 53.130 53.130 54.593 -1.463 RESID 130 (D): CB 38.685 38.685 41.794 -3.109 RESID 131 (L): N 124.887 124.887 123.717 1.170 RESID 131 (L): HA 4.481 4.481 4.840 -0.359 RESID 131 (L): CA 53.605 53.605 52.225 1.380 RESID 131 (L): CB 42.441 42.441 41.160 1.282 RESID 132 (P): HA 4.683 4.683 4.803 -0.120 RESID 132 (P): CA 127.065 127.065 61.557 65.508 RESID 132 (P): CB 32.327 32.327 33.264 -0.937 RESID 133 (I): N 123.765 123.765 119.735 4.030 RESID 133 (I): HA 3.729 3.729 3.672 0.057 RESID 133 (I): CA 64.860 64.860 63.765 1.095 RESID 133 (I): CB 38.063 38.063 38.160 -0.097 RESID 134 (G): N 107.030 107.030 107.509 -0.479 RESID 134 (G): CA 45.976 45.976 46.084 -0.108 RESID 135 (E): N 116.566 116.566 122.522 -5.956 RESID 135 (E): HA 4.664 4.664 4.143 0.521 RESID 135 (E): CA 55.414 55.414 57.744 -2.330 RESID 135 (E): CB 30.195 30.195 28.887 1.308 RESID 136 (L): N 124.239 124.239 120.714 3.525 RESID 136 (L): HA 4.044 4.044 3.939 0.105 RESID 136 (L): CA 59.116 59.116 57.874 1.242 RESID 136 (L): CB 41.007 41.007 41.650 -0.643 RESID 137 (K): N 117.225 117.225 117.368 -0.143 RESID 137 (K): HA 3.863 3.863 3.759 0.104 RESID 137 (K): CA 60.455 60.455 59.200 1.255 RESID 137 (K): CB 31.203 31.203 31.164 0.039 RESID 138 (Q): N 118.718 118.718 119.710 -0.992 RESID 138 (Q): HA 4.052 4.052 4.239 -0.187 RESID 138 (Q): CA 57.875 57.875 58.638 -0.763 RESID 138 (Q): CB 28.235 28.235 28.110 0.125 RESID 139 (T): N 117.970 117.970 116.407 1.563 RESID 139 (T): HA 4.532 4.532 4.014 0.518 RESID 139 (T): CA 68.145 68.145 67.176 0.969 RESID 139 (T): CB 68.103 68.103 68.437 -0.334 RESID 140 (I): N 120.391 120.391 121.966 -1.575 RESID 140 (I): HA 3.727 3.727 3.973 -0.246 RESID 140 (I): CA 65.256 65.256 64.009 1.247 RESID 140 (I): CB 38.113 38.113 37.603 0.510 RESID 141 (Q): N 118.917 118.917 119.572 -0.655 RESID 141 (Q): HA 4.015 4.015 3.926 0.089 RESID 141 (Q): CA 58.371 58.371 59.215 -0.845 RESID 141 (Q): CB 27.347 27.347 28.587 -1.240 RESID 142 (N): N 119.936 119.936 117.641 2.295 RESID 142 (N): HA 4.515 4.515 4.666 -0.151 RESID 142 (N): CA 55.799 55.799 54.536 1.263 RESID 142 (N): CB 37.630 37.630 38.132 -0.502 RESID 143 (V): N 123.195 123.195 120.355 2.840 RESID 143 (V): HA 2.716 2.716 3.070 -0.354 RESID 143 (V): CA 66.497 66.497 66.335 0.162 RESID 143 (V): CB 30.989 30.989 31.206 -0.217 RESID 144 (K): N 120.348 120.348 117.586 2.762 RESID 144 (K): HA 3.881 3.881 3.994 -0.113 RESID 144 (K): CA 60.123 60.123 59.177 0.946 RESID 144 (K): CB 31.882 31.882 32.228 -0.346 RESID 145 (E): N 119.220 119.220 119.492 -0.272 RESID 145 (E): HA 4.183 4.183 4.107 0.076 RESID 145 (E): CA 59.178 59.178 59.059 0.119 RESID 145 (E): CB 29.071 29.071 29.340 -0.270 RESID 146 (E): N 121.420 121.420 120.052 1.368 RESID 146 (E): HA 4.277 4.277 4.077 0.200 RESID 146 (E): CA 59.118 59.118 59.142 -0.024 RESID 146 (E): CB 28.342 28.342 29.225 -0.883 RESID 147 (N): N 119.197 119.197 117.613 1.584 RESID 147 (N): HA 4.568 4.568 4.591 -0.023 RESID 147 (N): CA 54.151 54.151 55.830 -1.679 RESID 147 (N): CB 37.373 37.373 37.941 -0.568 RESID 148 (A): N 123.672 123.672 121.848 1.824 RESID 148 (A): HA 4.123 4.123 4.316 -0.193 RESID 148 (A): CA 55.133 55.133 54.652 0.481 RESID 148 (A): CB 17.607 17.607 18.272 -0.665 RESID 149 (A): N 119.979 119.979 121.987 -2.008 RESID 149 (A): HA 4.261 4.261 4.148 0.113 RESID 149 (A): CA 54.645 54.645 54.562 0.083 RESID 149 (A): CB 17.738 17.738 18.387 -0.649 RESID 150 (F): N 119.592 119.592 119.973 -0.381 RESID 150 (F): HA 4.224 4.224 4.137 0.087 RESID 150 (F): CA 61.008 61.008 61.328 -0.320 RESID 150 (F): CB 39.062 39.062 39.508 -0.446 RESID 151 (K): N 116.869 116.869 118.324 -1.455 RESID 151 (K): HA 3.906 3.906 4.340 -0.434 RESID 151 (K): CA 58.770 58.770 58.454 0.316 RESID 151 (K): CB 32.741 32.741 31.968 0.773 RESID 152 (E): N 115.868 115.868 119.618 -3.750 RESID 152 (E): HA 4.053 4.053 4.095 -0.042 RESID 152 (E): CA 58.656 58.656 58.852 -0.196 RESID 152 (E): CB 29.753 29.753 29.890 -0.137 RESID 153 (I): N 110.437 110.437 117.216 -6.779 RESID 153 (I): HA 4.176 4.176 3.850 0.326 RESID 153 (I): CA 61.034 61.034 62.605 -1.571 RESID 153 (I): CB 39.272 39.272 38.921 0.351 RESID 154 (H): N 117.779 117.779 117.408 0.371 RESID 154 (H): HA 5.174 5.174 4.959 0.215 RESID 154 (H): CA 51.616 51.616 52.407 -0.791 RESID 154 (H): CB 28.547 28.547 29.222 -0.675 N HA C CA CB H RESID 4 (E): 2.535 -0.101 ----- 0.571 -1.594 ----- RESID 5 (L): -2.230 -0.269 ----- -0.070 0.494 ----- RESID 6 (T): -1.857 -0.277 ----- 0.745 -0.735 ----- RESID 7 (T): 1.420 -0.302 ----- -0.233 -0.691 ----- RESID 8 (Q): -3.022 ----- ----- 0.335 ----- ----- RESID 9 (D): 0.802 0.333 ----- -0.727 1.121 ----- RESID 10 (G): 5.545 ----- ----- 0.124 ----- ----- RESID 11 (E): 0.243 -0.270 ----- 1.488 1.343 ----- RESID 12 (D): 3.553 0.412 ----- -0.016 0.721 ----- RESID 13 (F): 7.668 -0.661 ----- 3.108 0.354 ----- RESID 14 (K): -1.655 -0.746 ----- 1.476 -0.935 ----- RESID 15 (S): -1.288 -0.001 ----- -0.632 -0.064 ----- RESID 16 (F): 2.270 -0.272 ----- -0.484 -1.323 ----- RESID 17 (L): 1.501 -0.480 ----- 0.539 0.307 ----- RESID 18 (D): -2.980 -0.102 ----- -0.941 -0.559 ----- RESID 19 (K): 1.639 -0.249 ----- -0.198 -0.566 ----- RESID 20 (F): -0.641 -0.207 ----- 1.226 1.353 ----- RESID 21 (T): -9.323 0.230 ----- -1.868 ----- ----- RESID 22 (S): -4.664 0.021 ----- 1.532 1.175 ----- RESID 23 (S): 0.015 -0.181 ----- -1.629 -2.064 ----- RESID 24 (A): 8.571 -0.465 ----- 1.829 0.480 ----- RESID 25 (A): -4.149 -0.179 ----- 0.687 -0.096 ----- RESID 26 (F): 1.082 -0.366 ----- 2.818 -0.221 ----- RESID 27 (Q): 2.620 -0.767 ----- 0.880 -1.202 ----- RESID 28 (Y): -6.171 0.135 ----- 1.748 0.737 ----- RESID 29 (T): -5.832 0.563 ----- -0.188 1.273 ----- RESID 30 (R): -2.988 0.533 ----- -2.049 4.257 ----- RESID 31 (V): 0.458 -0.217 ----- 0.252 -2.617 ----- RESID 32 (K): 1.387 -0.261 ----- -1.593 -2.703 ----- RESID 33 (F): 1.061 -0.449 ----- 0.260 0.454 ----- RESID 34 (P): ----- 0.231 ----- -1.410 0.782 ----- RESID 35 (L): 0.350 -0.546 ----- 1.384 -2.805 ----- RESID 36 (K): -2.198 -0.323 ----- 2.349 -0.145 ----- RESID 37 (T): -0.314 -0.076 ----- 1.654 ----- ----- RESID 38 (P): ----- 0.342 ----- -0.623 -0.237 ----- RESID 39 (I): 1.686 0.226 ----- -1.443 ----- ----- RESID 40 (T): 12.714 0.860 ----- -1.143 2.596 ----- RESID 41 (L): 7.870 0.366 ----- 0.207 1.583 ----- RESID 42 (L): 0.599 0.016 ----- 0.542 1.815 ----- RESID 43 (A): -4.325 0.259 ----- -1.403 0.772 ----- RESID 44 (D): -0.308 0.088 ----- -1.404 -0.475 ----- RESID 45 (D): -2.551 -0.006 ----- -0.867 -0.965 ----- RESID 46 (G): -1.354 ----- ----- 0.238 ----- ----- RESID 47 (E): 0.199 0.001 ----- 1.321 2.760 ----- RESID 48 (T): 2.128 -0.279 ----- 1.063 -1.985 ----- RESID 49 (E): -4.169 0.469 ----- -1.534 2.376 ----- RESID 50 (K): -3.982 0.167 ----- -1.714 2.167 ----- RESID 51 (T): -3.890 1.164 ----- -3.011 1.608 ----- RESID 52 (F): 2.580 0.080 ----- -1.152 -0.604 ----- RESID 53 (P): ----- -0.111 ----- -0.347 -0.342 ----- RESID 54 (F): 5.508 0.129 ----- -1.796 -4.202 ----- RESID 55 (T): -5.126 -0.006 ----- 0.762 -2.351 ----- RESID 56 (K): -1.982 -1.908 ----- 0.512 1.486 ----- RESID 57 (E): 0.111 0.258 ----- -1.958 -2.643 ----- RESID 58 (K): 1.297 -0.170 ----- 1.265 0.717 ----- RESID 59 (W): -8.065 -0.210 ----- -0.808 1.651 ----- RESID 60 (P): ----- -0.129 ----- -3.009 -2.179 ----- RESID 61 (L): -0.226 -0.728 ----- -0.092 -1.622 ----- RESID 62 (L): 2.266 -0.098 ----- 0.288 0.704 ----- RESID 63 (D): 0.802 0.192 ----- -1.268 0.617 ----- RESID 64 (S): -1.481 -0.486 ----- 0.245 -0.802 ----- RESID 65 (E): -0.194 -0.414 ----- 0.158 -1.275 ----- RESID 66 (T): 0.677 -0.498 ----- 1.677 -1.178 ----- RESID 67 (M): -7.200 -0.309 ----- -2.184 -4.038 ----- RESID 68 (K): -1.137 -0.240 ----- 0.510 0.480 ----- RESID 69 (E): 0.284 -0.693 ----- 0.290 -0.422 ----- RESID 70 (E): -1.972 0.115 ----- -0.109 -0.330 ----- RESID 71 (R): -0.945 0.219 ----- 0.067 0.923 ----- RESID 72 (I): -1.573 0.534 ----- -1.782 3.501 ----- RESID 73 (T): -2.273 0.164 ----- 0.231 -0.250 ----- RESID 74 (Q): -3.376 -0.050 ----- 0.314 -1.378 ----- RESID 75 (E): 4.459 -0.240 ----- 1.821 -0.685 ----- RESID 76 (E): -6.726 -0.146 ----- 0.806 0.686 ----- RESID 77 (G): -0.112 ----- ----- -0.251 ----- ----- RESID 78 (G): 0.365 ----- ----- 0.191 ----- ----- RESID 79 (I): 0.351 -0.131 ----- -0.066 -0.211 ----- RESID 80 (Y): 0.872 -0.024 ----- 2.584 1.979 ----- RESID 81 (V): -0.386 0.283 ----- -0.396 0.607 ----- RESID 82 (S): -1.296 0.110 ----- -2.199 0.609 ----- RESID 83 (K): -2.905 0.164 ----- -0.389 -1.575 ----- RESID 84 (F): -1.330 0.539 ----- -0.323 -0.795 ----- RESID 85 (T): -1.998 0.005 ----- -1.476 -1.495 ----- RESID 86 (L): 0.082 0.162 ----- 0.167 1.320 ----- RESID 87 (N): 7.929 0.262 ----- -1.529 -0.385 ----- RESID 88 (E): -1.281 0.147 ----- 0.566 0.262 ----- RESID 89 (P): ----- 0.022 ----- 0.589 0.301 ----- RESID 90 (K): -9.065 -0.154 ----- -0.845 0.507 ----- RESID 91 (H): 1.440 0.400 ----- -1.305 -0.399 ----- RESID 92 (K): -5.013 0.274 ----- -0.290 2.518 ----- RESID 93 (I): -1.513 0.935 ----- 2.292 2.816 ----- RESID 94 (F): 3.328 0.397 ----- -0.121 ----- ----- RESID 95 (E): -2.075 1.006 ----- 0.112 3.564 ----- RESID 96 (A): -3.955 0.336 ----- -0.885 2.750 ----- RESID 97 (G): -4.552 ----- ----- 0.389 ----- ----- RESID 98 (Y): -0.550 0.142 ----- 0.514 -1.037 ----- RESID 99 (E): -1.333 -0.150 ----- -0.362 0.247 ----- RESID 100 (E): 1.332 -0.486 ----- 1.484 -2.039 ----- RESID 101 (S): -2.375 0.290 ----- -0.754 0.589 ----- RESID 102 (E): -0.623 0.030 ----- -0.239 -0.200 ----- RESID 103 (V): 4.796 0.018 ----- 0.948 -0.426 ----- RESID 104 (D): -0.564 0.006 ----- -0.663 -0.839 ----- RESID 105 (L): 2.163 0.178 ----- -0.153 0.181 ----- RESID 106 (R): 3.793 0.537 ----- 0.560 -0.667 ----- RESID 107 (V): 8.069 0.533 ----- 0.406 -0.453 ----- RESID 108 (E): 1.904 0.744 ----- -0.258 1.219 ----- RESID 109 (F): 2.191 1.180 ----- 0.075 2.598 ----- RESID 110 (E): 0.311 -0.348 ----- 0.805 1.061 ----- RESID 111 (L): 7.690 -0.476 ----- -0.680 -2.578 ----- RESID 112 (Q): 1.135 0.265 ----- -1.845 -0.515 ----- RESID 113 (A): 1.065 -0.390 ----- 2.373 -1.063 ----- RESID 114 (D): -2.376 -0.194 ----- -1.585 -3.061 ----- RESID 115 (G): 0.259 ----- ----- 0.727 ----- ----- RESID 116 (K): -1.695 -0.097 ----- -1.361 1.243 ----- RESID 117 (W): -4.434 ----- ----- 0.212 ----- ----- RESID 118 (Y): -6.287 0.641 ----- -0.943 3.183 ----- RESID 119 (V): -4.524 0.476 ----- -1.942 ----- ----- RESID 120 (V): -3.584 0.357 ----- -1.008 0.131 ----- RESID 121 (D): -1.733 0.470 ----- 0.200 -0.862 ----- RESID 122 (C): -0.475 0.974 ----- -0.776 2.100 ----- RESID 123 (Y): -0.068 0.175 ----- -0.658 -0.841 ----- RESID 124 (T): 3.199 0.032 ----- -3.341 -2.820 ----- RESID 125 (G): 2.429 ----- ----- 0.670 ----- ----- RESID 126 (W): -1.020 -0.113 ----- 1.694 -0.133 ----- RESID 127 (Y): 0.731 0.184 ----- -3.981 -0.690 ----- RESID 128 (G): -2.501 ----- ----- 0.544 ----- ----- RESID 129 (Y): -3.389 0.395 ----- 1.188 2.892 ----- RESID 130 (D): -5.437 -0.245 ----- -1.463 -3.109 ----- RESID 131 (L): 1.170 -0.359 ----- 1.380 1.282 ----- RESID 132 (P): ----- -0.120 ----- 65.508 -0.937 ----- RESID 133 (I): 4.030 0.057 ----- 1.095 -0.097 ----- RESID 134 (G): -0.479 ----- ----- -0.108 ----- ----- RESID 135 (E): -5.956 0.521 ----- -2.330 1.308 ----- RESID 136 (L): 3.525 0.105 ----- 1.242 -0.643 ----- RESID 137 (K): -0.143 0.104 ----- 1.255 0.039 ----- RESID 138 (Q): -0.992 -0.187 ----- -0.763 0.125 ----- RESID 139 (T): 1.563 0.518 ----- 0.969 -0.334 ----- RESID 140 (I): -1.575 -0.246 ----- 1.247 0.510 ----- RESID 141 (Q): -0.655 0.089 ----- -0.845 -1.240 ----- RESID 142 (N): 2.295 -0.151 ----- 1.263 -0.502 ----- RESID 143 (V): 2.840 -0.354 ----- 0.162 -0.217 ----- RESID 144 (K): 2.762 -0.113 ----- 0.946 -0.346 ----- RESID 145 (E): -0.272 0.076 ----- 0.119 -0.270 ----- RESID 146 (E): 1.368 0.200 ----- -0.024 -0.883 ----- RESID 147 (N): 1.584 -0.023 ----- -1.679 -0.568 ----- RESID 148 (A): 1.824 -0.193 ----- 0.481 -0.665 ----- RESID 149 (A): -2.008 0.113 ----- 0.083 -0.649 ----- RESID 150 (F): -0.381 0.087 ----- -0.320 -0.446 ----- RESID 151 (K): -1.455 -0.434 ----- 0.316 0.773 ----- RESID 152 (E): -3.750 -0.042 ----- -0.196 -0.137 ----- RESID 153 (I): -6.779 0.326 ----- -1.571 0.351 ----- RESID 154 (H): 0.371 0.215 ----- -0.791 -0.675 ----- DATA CS_STAT_INFO N RMS: 3.531 ppm Count: 146 Average Difference: 0.367 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 150 Average Difference: -0.034 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.460 ppm Count: 152 Average Difference: -0.335 +/- 5.467 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 136 Average Difference: 0.021 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm