For BMRB entry 17414: ############################################################################ For conformer 1: Atom Original SPARTA Difference RESID 2 (L): N 122.945 124.788 -1.843 RESID 2 (L): HA 5.005 4.839 0.166 RESID 2 (L): CA 53.355 53.541 -0.186 RESID 2 (L): CB 43.858 43.558 0.300 RESID 3 (A): N 121.232 126.749 -5.517 RESID 3 (A): HA 4.730 4.755 -0.025 RESID 3 (A): CA 52.302 51.421 0.881 RESID 3 (A): CB 21.769 20.103 1.666 RESID 4 (E): N 121.283 121.675 -0.392 RESID 4 (E): HA 4.074 4.131 -0.057 RESID 4 (E): CA 57.136 58.544 -1.408 RESID 4 (E): CB 31.847 29.532 2.315 RESID 5 (G): N 119.858 115.249 4.609 RESID 5 (G): CA 44.157 45.187 -1.030 RESID 6 (T): N 117.099 116.815 0.284 RESID 6 (T): HA 4.301 4.306 -0.005 RESID 6 (T): CA 65.228 63.878 1.350 RESID 6 (T): CB 68.654 69.103 -0.449 RESID 7 (R): N 130.107 127.301 2.806 RESID 7 (R): HA 4.878 4.709 0.169 RESID 7 (R): CA 55.868 56.115 -0.247 RESID 8 (I): N 123.872 122.207 1.665 RESID 8 (I): HA 4.531 4.677 -0.146 RESID 8 (I): CA 59.240 60.489 -1.249 RESID 8 (I): CB 40.450 40.347 0.103 RESID 9 (F): N 129.317 129.585 -0.268 RESID 9 (F): HA 4.832 4.717 0.115 RESID 9 (F): CA 56.960 57.903 -0.943 RESID 9 (F): CB 40.542 39.910 0.632 RESID 10 (D): N 128.073 127.697 0.376 RESID 10 (D): HA 5.529 4.932 0.597 RESID 10 (D): CA 49.160 50.081 -0.921 RESID 10 (D): CB 43.037 42.512 0.525 RESID 11 (P): HA 3.974 4.329 -0.355 RESID 11 (P): CA 62.348 64.621 -2.273 RESID 11 (P): CB 30.977 32.153 -1.176 RESID 12 (V): N 124.105 116.621 7.484 RESID 12 (V): HA 3.591 3.668 -0.077 RESID 12 (V): CA 64.849 65.534 -0.685 RESID 13 (T): N 107.133 109.417 -2.284 RESID 13 (T): HA 4.228 4.258 -0.030 RESID 13 (T): CA 60.944 62.825 -1.881 RESID 13 (T): CB 69.447 70.289 -0.842 RESID 14 (G): N 112.897 111.606 1.291 RESID 14 (G): CA 45.650 45.600 0.050 RESID 15 (T): N 117.286 116.020 1.266 RESID 15 (T): HA 4.276 4.645 -0.369 RESID 15 (T): CA 61.382 61.040 0.342 RESID 15 (T): CB 70.037 71.312 -1.275 RESID 16 (T): N 120.518 119.032 1.486 RESID 16 (T): HA 4.911 4.483 0.428 RESID 16 (T): CA 62.321 62.700 -0.379 RESID 16 (T): CB 69.184 69.050 0.134 RESID 17 (H): N 127.011 126.417 0.594 RESID 17 (H): HA 4.586 5.065 -0.479 RESID 17 (H): CA 54.406 54.651 -0.245 RESID 17 (H): CB 35.299 32.307 2.992 RESID 18 (R): N 120.890 121.612 -0.722 RESID 18 (R): HA 4.679 4.471 0.208 RESID 18 (R): CA 54.802 55.383 -0.581 RESID 18 (R): CB 29.657 31.694 -2.037 RESID 19 (I): N 125.005 126.642 -1.637 RESID 19 (I): HA 3.696 3.894 -0.198 RESID 19 (I): CA 66.021 64.128 1.893 RESID 19 (I): CB 37.936 37.855 0.081 RESID 20 (E): N 123.813 119.480 4.333 RESID 20 (E): HA 2.787 3.448 -0.661 RESID 20 (E): CA 57.675 58.775 -1.100 RESID 20 (E): CB 28.945 29.039 -0.094 RESID 21 (D): N 123.330 120.736 2.594 RESID 21 (D): HA 4.489 4.316 0.173 RESID 21 (D): CA 55.734 56.589 -0.855 RESID 21 (D): CB 40.038 40.661 -0.623 RESID 22 (V): N 121.407 119.706 1.701 RESID 22 (V): HA 3.303 3.491 -0.188 RESID 22 (V): CA 65.768 66.412 -0.644 RESID 22 (V): CB 31.327 31.517 -0.190 RESID 23 (V): N 116.800 120.577 -3.777 RESID 23 (V): HA 3.928 3.694 0.234 RESID 23 (V): CA 66.310 66.336 -0.026 RESID 24 (G): N 120.577 108.243 12.334 RESID 25 (G): N 103.034 108.203 -5.169 RESID 25 (G): CA 43.755 44.773 -1.018 RESID 26 (R): N 122.306 115.309 6.997 RESID 26 (R): HA 1.544 3.026 -1.482 RESID 26 (R): CA 55.119 56.237 -1.118 RESID 26 (R): CB 26.620 27.867 -1.247 RESID 27 (K): N 115.887 119.038 -3.151 RESID 27 (K): HA 4.168 4.313 -0.145 RESID 27 (K): CB 33.503 32.343 1.160 RESID 28 (P): HA 5.145 4.877 0.268 RESID 28 (P): CA 61.507 62.460 -0.953 RESID 28 (P): CB 27.787 29.934 -2.147 RESID 29 (I): N 116.657 117.703 -1.046 RESID 29 (I): HA 4.443 5.347 -0.904 RESID 29 (I): CA 60.723 58.850 1.873 RESID 29 (I): CB 38.563 41.585 -3.022 RESID 30 (H): N 118.274 118.142 0.132 RESID 30 (H): HA 5.152 5.432 -0.280 RESID 30 (H): CA 55.902 54.099 1.803 RESID 30 (H): CB 30.925 34.406 -3.481 RESID 31 (V): N 107.262 115.868 -8.606 RESID 31 (V): HA 5.212 4.822 0.390 RESID 31 (V): CA 57.692 59.244 -1.552 RESID 31 (V): CB 34.153 36.360 -2.207 RESID 32 (V): N 119.900 122.780 -2.880 RESID 32 (V): HA 4.246 4.567 -0.321 RESID 32 (V): CA 62.504 61.944 0.560 RESID 33 (A): N 128.967 129.873 -0.906 RESID 33 (A): HA 4.522 5.330 -0.808 RESID 33 (A): CA 49.594 50.148 -0.554 RESID 33 (A): CB 23.635 22.894 0.741 RESID 34 (A): N 121.236 121.042 0.194 RESID 34 (A): HA 5.207 5.372 -0.165 RESID 34 (A): CA 49.704 50.628 -0.924 RESID 35 (A): N 125.943 122.823 3.120 RESID 35 (A): HA 4.633 4.752 -0.119 RESID 35 (A): CA 50.168 49.911 0.257 RESID 35 (A): CB 20.121 21.507 -1.386 RESID 36 (K): N 121.159 117.355 3.804 RESID 36 (K): HA 4.272 4.157 0.115 RESID 36 (K): CA 58.723 58.539 0.184 RESID 37 (D): N 115.815 117.443 -1.628 RESID 37 (D): HA 4.526 4.720 -0.194 RESID 37 (D): CA 52.534 54.094 -1.560 RESID 37 (D): CB 39.654 41.472 -1.818 RESID 38 (G): N 107.649 107.906 -0.257 RESID 38 (G): CA 45.025 45.939 -0.914 RESID 39 (T): N 110.428 112.676 -2.248 RESID 39 (T): HA 4.265 4.477 -0.212 RESID 39 (T): CA 60.883 60.208 0.675 RESID 39 (T): CB 70.144 70.433 -0.289 RESID 40 (L): N 120.829 125.691 -4.862 RESID 40 (L): HA 5.312 5.105 0.207 RESID 40 (L): CA 53.146 54.255 -1.109 RESID 40 (L): CB 41.870 43.011 -1.141 RESID 41 (H): N 120.175 120.754 -0.579 RESID 41 (H): HA 4.622 4.989 -0.367 RESID 41 (H): CA 54.675 54.839 -0.164 RESID 41 (H): CB 35.374 33.581 1.793 RESID 42 (A): N 125.084 126.003 -0.919 RESID 42 (A): HA 5.530 4.569 0.961 RESID 42 (A): CA 50.934 52.458 -1.524 RESID 42 (A): CB 18.920 19.566 -0.646 RESID 43 (R): N 124.440 121.744 2.696 RESID 43 (R): HA 5.177 4.888 0.289 RESID 43 (R): CA 50.736 52.730 -1.994 RESID 43 (R): CB 35.105 32.813 2.292 RESID 44 (P): HA 4.506 4.141 0.365 RESID 44 (P): CA 61.661 62.092 -0.431 RESID 44 (P): CB 32.437 32.132 0.305 RESID 45 (V): N 119.113 120.294 -1.181 RESID 45 (V): HA 4.195 4.260 -0.065 RESID 45 (V): CA 61.770 61.493 0.277 RESID 45 (V): CB 32.099 33.098 -0.999 RESID 46 (V): N 114.811 119.455 -4.644 RESID 46 (V): HA 4.117 4.354 -0.237 RESID 46 (V): CA 59.689 60.736 -1.047 RESID 46 (V): CB 33.207 33.261 -0.054 RESID 47 (S): N 113.271 114.566 -1.295 RESID 47 (S): HA 3.992 3.922 0.070 RESID 47 (S): CA 56.916 56.714 0.202 RESID 47 (S): CB 65.285 66.390 -1.105 RESID 48 (W): N 120.998 122.755 -1.757 RESID 48 (W): HA 4.518 4.972 -0.454 RESID 48 (W): CA 58.275 55.986 2.289 RESID 48 (W): CB 32.474 33.140 -0.666 RESID 49 (F): N 120.098 121.702 -1.604 RESID 49 (F): HA 5.159 5.238 -0.079 RESID 49 (F): CA 55.741 56.108 -0.367 RESID 49 (F): CB 40.992 43.641 -2.649 RESID 50 (D): N 127.259 123.582 3.677 RESID 50 (D): HA 4.829 5.830 -1.001 RESID 50 (D): CA 53.464 52.817 0.647 RESID 50 (D): CB 40.713 44.677 -3.964 RESID 51 (Q): N 123.758 123.256 0.502 RESID 51 (Q): HA 4.902 4.424 0.478 RESID 51 (Q): CA 55.613 55.948 -0.335 RESID 52 (G): N 108.682 106.170 2.512 RESID 52 (G): CA 44.063 46.073 -2.010 RESID 53 (T): N 118.925 116.705 2.220 RESID 53 (T): HA 4.734 5.110 -0.376 RESID 53 (T): CA 62.734 62.370 0.364 RESID 53 (T): CB 67.881 70.224 -2.343 RESID 54 (R): N 125.981 123.542 2.439 RESID 54 (R): HA 4.677 4.903 -0.226 RESID 54 (R): CA 53.580 54.013 -0.433 RESID 54 (R): CB 35.619 34.464 1.155 RESID 55 (D): N 119.621 120.827 -1.206 RESID 55 (D): HA 4.973 4.948 0.025 RESID 55 (D): CA 54.236 54.599 -0.363 RESID 55 (D): CB 40.704 40.870 -0.166 RESID 56 (V): N 114.565 118.294 -3.729 RESID 56 (V): HA 4.804 4.952 -0.148 RESID 56 (V): CA 58.672 59.372 -0.700 RESID 56 (V): CB 34.813 35.980 -1.167 RESID 57 (I): N 114.855 122.483 -7.628 RESID 57 (I): HA 4.740 4.981 -0.241 RESID 57 (I): CA 58.799 59.591 -0.792 RESID 57 (I): CB 41.197 39.659 1.538 RESID 58 (G): N 107.378 109.415 -2.037 RESID 58 (G): CA 43.036 43.294 -0.258 RESID 59 (L): N 124.061 124.623 -0.562 RESID 59 (L): HA 4.677 4.726 -0.049 RESID 59 (L): CA 52.282 53.741 -1.459 RESID 59 (L): CB 42.668 43.811 -1.143 RESID 60 (R): N 124.178 125.385 -1.207 RESID 60 (R): HA 4.799 4.596 0.203 RESID 61 (I): N 128.222 127.923 0.299 RESID 61 (I): HA 4.492 4.441 0.051 RESID 61 (I): CA 58.741 60.161 -1.420 RESID 61 (I): CB 37.622 38.263 -0.641 RESID 62 (A): N 128.005 131.893 -3.888 RESID 62 (A): HA 4.108 4.001 0.107 RESID 62 (A): CA 54.129 53.374 0.755 RESID 62 (A): CB 18.002 17.939 0.063 RESID 63 (G): CA 44.912 45.473 -0.561 RESID 64 (G): N 107.906 108.295 -0.389 RESID 64 (G): CA 44.751 46.405 -1.654 RESID 65 (A): N 125.759 123.170 2.589 RESID 65 (A): HA 4.394 4.771 -0.377 RESID 65 (A): CA 51.764 51.000 0.764 RESID 65 (A): CB 19.458 21.729 -2.271 RESID 66 (I): N 118.136 118.756 -0.620 RESID 66 (I): HA 4.705 5.023 -0.318 RESID 66 (I): CA 59.670 59.670 0.000 RESID 66 (I): CB 40.415 41.736 -1.321 RESID 67 (L): N 127.715 126.793 0.922 RESID 67 (L): HA 4.728 5.090 -0.362 RESID 67 (L): CA 53.331 52.942 0.389 RESID 67 (L): CB 44.102 45.093 -0.991 RESID 68 (W): N 129.332 128.679 0.653 RESID 68 (W): HA 5.672 5.515 0.157 RESID 68 (W): CA 54.812 55.835 -1.023 RESID 68 (W): CB 29.742 30.602 -0.860 RESID 69 (A): N 124.233 125.285 -1.052 RESID 69 (A): HA 5.243 5.028 0.215 RESID 69 (A): CA 49.203 50.906 -1.703 RESID 69 (A): CB 22.138 23.675 -1.537 RESID 70 (T): N 111.459 110.973 0.486 RESID 70 (T): HA 5.152 4.858 0.294 RESID 70 (T): CA 60.495 60.321 0.174 RESID 70 (T): CB 67.570 68.950 -1.380 RESID 71 (P): HA 4.165 4.447 -0.282 RESID 71 (P): CA 64.390 65.171 -0.781 RESID 72 (D): N 112.234 117.596 -5.362 RESID 72 (D): HA 4.505 4.638 -0.133 RESID 72 (D): CA 52.827 54.952 -2.125 RESID 73 (H): N 125.389 120.907 4.482 RESID 73 (H): HA 3.796 4.515 -0.719 RESID 73 (H): CA 58.310 57.101 1.209 RESID 73 (H): CB 32.385 30.567 1.818 RESID 74 (K): N 127.412 125.874 1.538 RESID 74 (K): HA 4.661 4.653 0.008 RESID 74 (K): CA 56.845 56.184 0.661 RESID 75 (V): N 125.726 124.861 0.865 RESID 75 (V): HA 4.754 4.874 -0.120 RESID 75 (V): CA 60.739 61.165 -0.426 RESID 75 (V): CB 35.276 34.615 0.661 RESID 76 (L): N 129.759 129.695 0.064 RESID 76 (L): HA 3.514 4.322 -0.808 RESID 76 (L): CA 55.222 54.185 1.037 RESID 76 (L): CB 39.052 42.228 -3.176 RESID 77 (T): N 116.138 117.125 -0.987 RESID 77 (T): HA 5.295 4.875 0.420 RESID 77 (T): CA 59.543 60.088 -0.545 RESID 78 (E): N 119.986 120.337 -0.351 RESID 78 (E): HA 3.558 3.717 -0.159 RESID 78 (E): CA 57.551 58.811 -1.260 RESID 78 (E): CB 28.385 28.650 -0.265 RESID 79 (Y): N 117.251 115.508 1.743 RESID 79 (Y): HA 4.749 4.554 0.195 RESID 79 (Y): CA 55.553 57.997 -2.444 RESID 79 (Y): CB 37.935 38.887 -0.952 RESID 80 (G): N 106.884 107.381 -0.497 RESID 80 (G): CA 42.757 44.323 -1.566 RESID 81 (W): N 125.593 122.186 3.407 RESID 81 (W): HA 4.884 4.837 0.047 RESID 81 (W): CA 57.790 58.675 -0.885 RESID 81 (W): CB 29.255 30.476 -1.221 RESID 82 (R): N 124.625 122.588 2.037 RESID 82 (R): HA 4.773 4.946 -0.173 RESID 82 (R): CA 53.895 53.975 -0.080 RESID 83 (A): N 125.891 126.271 -0.380 RESID 83 (A): HA 4.293 4.383 -0.090 RESID 83 (A): CA 51.686 52.622 -0.936 RESID 84 (A): N 125.790 126.140 -0.350 RESID 84 (A): HA 3.930 4.046 -0.116 RESID 84 (A): CB 17.269 18.549 -1.280 RESID 85 (G): N 102.306 105.585 -3.279 RESID 86 (E): N 117.564 118.109 -0.545 RESID 86 (E): HA 4.414 4.421 -0.007 RESID 86 (E): CA 55.233 56.250 -1.017 RESID 86 (E): CB 30.231 30.400 -0.169 RESID 87 (L): N 119.746 122.353 -2.607 RESID 87 (L): HA 4.417 4.308 0.109 RESID 87 (L): CA 54.274 54.700 -0.426 RESID 87 (L): CB 41.471 41.881 -0.410 RESID 88 (R): N 120.899 123.755 -2.856 RESID 88 (R): HA 4.627 4.929 -0.302 RESID 88 (R): CA 52.594 53.903 -1.309 RESID 89 (K): N 119.795 124.070 -4.275 RESID 89 (K): HA 3.669 4.011 -0.342 RESID 89 (K): CA 57.770 57.979 -0.209 RESID 90 (G): N 115.070 112.659 2.411 RESID 90 (G): CA 44.499 45.350 -0.851 RESID 91 (D): N 121.652 122.103 -0.451 RESID 91 (D): HA 4.716 4.842 -0.126 RESID 91 (D): CA 55.866 53.820 2.046 RESID 92 (R): N 117.826 125.821 -7.995 RESID 92 (R): HA 5.241 5.043 0.198 RESID 92 (R): CA 54.976 55.727 -0.751 RESID 92 (R): CB 31.655 31.607 0.048 RESID 93 (V): N 115.034 118.365 -3.331 RESID 93 (V): HA 4.839 4.933 -0.094 RESID 93 (V): CA 58.222 59.075 -0.853 RESID 94 (A): N 126.192 124.673 1.519 RESID 94 (A): HA 4.271 3.663 0.608 RESID 94 (A): CA 50.975 51.698 -0.723 RESID 94 (A): CB 18.748 18.762 -0.014 RESID 95 (V): N 115.179 116.385 -1.206 RESID 95 (V): HA 5.317 4.914 0.403 RESID 95 (V): CA 57.154 58.791 -1.637 RESID 95 (V): CB 35.186 35.530 -0.344 RESID 96 (R): N 119.288 122.379 -3.091 RESID 96 (R): HA 4.230 4.860 -0.630 RESID 96 (R): CA 53.613 54.493 -0.880 RESID 96 (R): CB 31.697 32.582 -0.885 RESID 97 (D): N 131.180 125.926 5.254 RESID 97 (D): HA 4.415 4.790 -0.375 RESID 97 (D): CA 53.887 52.959 0.928 RESID 97 (D): CB 42.723 42.152 0.571 RESID 98 (V): N 126.152 123.127 3.025 RESID 98 (V): HA 3.489 3.826 -0.337 RESID 98 (V): CA 64.431 64.786 -0.355 RESID 98 (V): CB 31.047 31.355 -0.308 RESID 99 (E): N 118.883 121.949 -3.066 RESID 99 (E): HA 4.127 4.060 0.067 RESID 99 (E): CA 58.178 58.973 -0.795 RESID 99 (E): CB 29.591 30.004 -0.413 RESID 100 (T): N 106.301 107.832 -1.531 RESID 100 (T): HA 4.316 4.392 -0.076 RESID 100 (T): CA 61.407 62.166 -0.759 RESID 100 (T): CB 70.856 70.571 0.285 RESID 101 (G): N 111.204 111.897 -0.693 RESID 101 (G): CA 45.284 45.506 -0.222 RESID 102 (E): N 118.458 120.617 -2.159 RESID 102 (E): HA 4.301 4.404 -0.103 RESID 102 (E): CA 55.160 55.944 -0.784 RESID 102 (E): CB 31.769 31.005 0.764 RESID 103 (L): N 121.701 120.457 1.244 RESID 103 (L): HA 4.716 4.663 0.053 RESID 103 (L): CA 54.930 54.060 0.870 RESID 103 (L): CB 42.346 42.934 -0.588 RESID 104 (R): N 127.157 119.643 7.514 RESID 104 (R): HA 4.403 4.905 -0.502 RESID 104 (R): CA 53.201 53.760 -0.559 RESID 104 (R): CB 32.989 34.448 -1.459 RESID 105 (Y): N 116.202 117.489 -1.287 RESID 105 (Y): HA 5.490 5.546 -0.056 RESID 105 (Y): CA 56.831 56.631 0.200 RESID 105 (Y): CB 40.116 42.539 -2.423 RESID 106 (S): N 118.250 115.622 2.628 RESID 106 (S): HA 4.807 5.071 -0.264 RESID 106 (S): CA 55.888 57.532 -1.644 RESID 106 (S): CB 66.301 66.837 -0.536 RESID 107 (V): N 122.160 121.890 0.270 RESID 107 (V): HA 4.423 4.580 -0.157 RESID 107 (V): CA 61.369 61.237 0.132 RESID 107 (V): CB 33.633 33.015 0.618 RESID 108 (I): N 123.427 125.562 -2.135 RESID 108 (I): HA 4.100 4.187 -0.087 RESID 108 (I): CA 61.321 61.642 -0.321 RESID 108 (I): CB 37.408 37.285 0.123 RESID 109 (R): N 130.207 129.475 0.732 RESID 109 (R): HA 4.254 4.220 0.034 RESID 109 (R): CA 55.904 58.057 -2.153 RESID 110 (E): N 116.804 117.844 -1.040 RESID 110 (E): HA 4.274 4.644 -0.370 RESID 110 (E): CA 55.889 56.099 -0.210 RESID 110 (E): CB 33.186 33.575 -0.389 RESID 111 (V): N 125.709 120.306 5.403 RESID 111 (V): HA 4.709 4.641 0.068 RESID 111 (V): CA 60.903 61.144 -0.241 RESID 111 (V): CB 31.927 33.228 -1.301 RESID 112 (L): N 132.638 126.885 5.753 RESID 112 (L): HA 4.741 4.844 -0.103 RESID 112 (L): CA 52.655 51.391 1.264 RESID 112 (L): CB 40.998 42.285 -1.287 RESID 113 (P): HA 4.532 4.561 -0.029 RESID 113 (P): CA 61.916 62.706 -0.790 RESID 113 (P): CB 32.608 32.240 0.368 RESID 114 (T): N 112.542 112.577 -0.035 RESID 114 (T): HA 4.973 4.619 0.354 RESID 114 (T): CA 61.865 61.535 0.330 RESID 114 (T): CB 69.345 70.174 -0.829 RESID 115 (R): N 123.213 120.388 2.825 RESID 115 (R): HA 4.694 5.019 -0.325 RESID 115 (R): CA 54.302 54.409 -0.107 RESID 115 (R): CB 32.684 33.880 -1.196 RESID 116 (R): N 119.004 122.753 -3.749 RESID 116 (R): HA 4.879 4.679 0.200 RESID 116 (R): CA 54.554 56.537 -1.983 RESID 116 (R): CB 30.285 30.660 -0.375 RESID 117 (A): N 124.834 124.211 0.623 RESID 117 (A): HA 4.599 4.735 -0.136 RESID 117 (A): CA 50.434 51.013 -0.579 RESID 117 (A): CB 23.139 23.013 0.126 RESID 118 (R): N 120.885 120.540 0.345 RESID 118 (R): HA 3.925 4.611 -0.686 RESID 118 (R): CA 57.559 55.797 1.762 RESID 118 (R): CB 30.409 31.054 -0.645 RESID 119 (T): N 111.492 114.041 -2.549 RESID 119 (T): HA 5.309 5.240 0.069 RESID 119 (T): CA 60.071 59.412 0.659 RESID 119 (T): CB 72.737 71.512 1.225 RESID 120 (F): N 113.949 119.918 -5.969 RESID 120 (F): HA 5.311 5.342 -0.031 RESID 120 (F): CA 57.898 56.205 1.693 RESID 120 (F): CB 46.203 43.602 2.601 RESID 121 (D): N 118.841 119.032 -0.191 RESID 121 (D): HA 5.352 5.327 0.025 RESID 121 (D): CA 55.227 53.679 1.548 RESID 121 (D): CB 47.673 45.362 2.311 RESID 122 (L): N 118.637 122.229 -3.592 RESID 122 (L): HA 4.809 5.061 -0.252 RESID 122 (L): CB 45.915 46.326 -0.411 RESID 123 (E): N 118.694 121.827 -3.133 RESID 123 (E): HA 4.515 4.899 -0.384 RESID 123 (E): CA 54.697 55.150 -0.453 RESID 124 (V): N 129.259 127.697 1.562 RESID 124 (V): HA 4.065 4.041 0.024 RESID 124 (V): CA 61.193 62.544 -1.351 RESID 124 (V): CB 33.607 31.069 2.538 RESID 125 (E): N 128.432 128.836 -0.404 RESID 125 (E): HA 3.672 4.024 -0.352 RESID 125 (E): CA 58.494 60.286 -1.792 RESID 125 (E): CB 30.552 29.381 1.171 RESID 126 (E): N 120.993 120.599 0.394 RESID 126 (E): HA 3.570 4.357 -0.787 RESID 126 (E): CA 61.229 57.339 3.890 RESID 126 (E): CB 29.621 31.890 -2.269 RESID 127 (L): N 120.945 119.507 1.438 RESID 127 (L): HA 4.205 4.407 -0.202 RESID 127 (L): CA 55.681 53.924 1.757 RESID 128 (H): HA 4.584 4.452 0.132 RESID 128 (H): CA 54.566 57.168 -2.602 RESID 128 (H): CB 26.062 29.750 -3.688 RESID 129 (T): N 105.639 115.010 -9.371 RESID 129 (T): HA 4.899 4.969 -0.070 RESID 129 (T): CA 58.380 61.292 -2.912 RESID 129 (T): CB 72.980 70.999 1.981 RESID 130 (L): N 111.598 120.722 -9.124 RESID 130 (L): HA 5.537 5.290 0.247 RESID 130 (L): CA 54.683 53.780 0.903 RESID 130 (L): CB 44.277 45.202 -0.925 RESID 131 (V): N 119.670 120.940 -1.270 RESID 131 (V): HA 4.830 4.735 0.095 RESID 131 (V): CA 61.285 60.917 0.368 RESID 131 (V): CB 30.272 33.187 -2.915 RESID 132 (A): N 134.824 129.530 5.294 RESID 132 (A): HA 4.931 4.865 0.066 RESID 132 (A): CA 49.999 50.665 -0.666 RESID 132 (A): CB 21.422 21.497 -0.075 RESID 133 (E): N 118.979 124.860 -5.881 RESID 133 (E): HA 3.826 4.068 -0.242 RESID 133 (E): CA 57.065 57.734 -0.669 RESID 133 (E): CB 26.406 28.311 -1.905 RESID 134 (G): N 100.017 104.316 -4.299 RESID 134 (G): CA 45.352 45.448 -0.096 RESID 135 (V): N 122.381 121.665 0.716 RESID 135 (V): HA 4.560 4.230 0.330 RESID 135 (V): CA 60.885 62.030 -1.145 RESID 135 (V): CB 32.542 32.782 -0.240 RESID 136 (V): N 126.302 126.431 -0.129 RESID 136 (V): HA 4.254 4.683 -0.429 RESID 136 (V): CA 63.608 61.603 2.005 RESID 136 (V): CB 30.519 32.769 -2.250 RESID 137 (V): N 118.757 120.593 -1.836 RESID 137 (V): HA 5.743 5.164 0.579 RESID 137 (V): CA 58.252 59.791 -1.539 RESID 137 (V): CB 36.378 36.020 0.358 RESID 138 (H): N 120.902 123.809 -2.907 RESID 138 (H): HA 4.434 4.246 0.188 RESID 138 (H): CA 56.439 57.533 -1.094 RESID 138 (H): CB 30.583 30.154 0.429 N HA C CA CB H RESID 2 (L): 9999.999 0.166 9999.999 -0.186 0.300 9999.999 RESID 3 (A): 9999.999 -0.025 9999.999 0.881 1.666 9999.999 RESID 4 (E): 9999.999 -0.057 9999.999 -1.408 2.315 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.030 9999.999 9999.999 RESID 6 (T): 9999.999 -0.005 9999.999 1.350 -0.449 9999.999 RESID 7 (R): 9999.999 0.169 9999.999 -0.247 9999.999 9999.999 RESID 8 (I): 9999.999 -0.146 9999.999 -1.249 0.103 9999.999 RESID 9 (F): 9999.999 0.115 9999.999 -0.943 0.632 9999.999 RESID 10 (D): 9999.999 0.597 9999.999 -0.921 0.525 9999.999 RESID 11 (P): 9999.999 -0.355 9999.999 -2.273 -1.176 9999.999 RESID 12 (V): 9999.999 -0.077 9999.999 -0.685 9999.999 9999.999 RESID 13 (T): 9999.999 -0.030 9999.999 -1.881 -0.842 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 0.050 9999.999 9999.999 RESID 15 (T): 9999.999 -0.369 9999.999 0.342 -1.275 9999.999 RESID 16 (T): 9999.999 0.428 9999.999 -0.379 0.134 9999.999 RESID 17 (H): 9999.999 -0.479 9999.999 -0.245 2.992 9999.999 RESID 18 (R): 9999.999 0.208 9999.999 -0.581 -2.037 9999.999 RESID 19 (I): 9999.999 -0.198 9999.999 1.893 0.081 9999.999 RESID 20 (E): 9999.999 -0.661 9999.999 -1.100 -0.094 9999.999 RESID 21 (D): 9999.999 0.173 9999.999 -0.855 -0.623 9999.999 RESID 22 (V): 9999.999 -0.188 9999.999 -0.644 -0.190 9999.999 RESID 23 (V): 9999.999 0.234 9999.999 -0.026 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.018 9999.999 9999.999 RESID 26 (R): 9999.999 -1.482 9999.999 -1.118 -1.247 9999.999 RESID 27 (K): 9999.999 -0.145 9999.999 9999.999 1.160 9999.999 RESID 28 (P): 9999.999 0.268 9999.999 -0.953 -2.147 9999.999 RESID 29 (I): 9999.999 -0.904 9999.999 1.873 -3.022 9999.999 RESID 30 (H): 9999.999 -0.280 9999.999 1.803 -3.481 9999.999 RESID 31 (V): 9999.999 0.390 9999.999 -1.552 -2.207 9999.999 RESID 32 (V): 9999.999 -0.321 9999.999 0.560 9999.999 9999.999 RESID 33 (A): 9999.999 -0.808 9999.999 -0.554 0.741 9999.999 RESID 34 (A): 9999.999 -0.165 9999.999 -0.924 9999.999 9999.999 RESID 35 (A): 9999.999 -0.119 9999.999 0.257 -1.386 9999.999 RESID 36 (K): 9999.999 0.115 9999.999 0.184 9999.999 9999.999 RESID 37 (D): 9999.999 -0.194 9999.999 -1.560 -1.818 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.914 9999.999 9999.999 RESID 39 (T): 9999.999 -0.212 9999.999 0.675 -0.289 9999.999 RESID 40 (L): 9999.999 0.207 9999.999 -1.109 -1.141 9999.999 RESID 41 (H): 9999.999 -0.367 9999.999 -0.164 1.793 9999.999 RESID 42 (A): 9999.999 0.961 9999.999 -1.524 -0.646 9999.999 RESID 43 (R): 9999.999 0.289 9999.999 -1.994 2.292 9999.999 RESID 44 (P): 9999.999 0.365 9999.999 -0.431 0.305 9999.999 RESID 45 (V): 9999.999 -0.065 9999.999 0.277 -0.999 9999.999 RESID 46 (V): 9999.999 -0.237 9999.999 -1.047 -0.054 9999.999 RESID 47 (S): 9999.999 0.070 9999.999 0.202 -1.105 9999.999 RESID 48 (W): 9999.999 -0.454 9999.999 2.289 -0.666 9999.999 RESID 49 (F): 9999.999 -0.079 9999.999 -0.367 -2.649 9999.999 RESID 50 (D): 9999.999 -1.001 9999.999 0.647 -3.964 9999.999 RESID 51 (Q): 9999.999 0.478 9999.999 -0.335 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -2.010 9999.999 9999.999 RESID 53 (T): 9999.999 -0.376 9999.999 0.364 -2.343 9999.999 RESID 54 (R): 9999.999 -0.226 9999.999 -0.433 1.155 9999.999 RESID 55 (D): 9999.999 0.025 9999.999 -0.363 -0.166 9999.999 RESID 56 (V): 9999.999 -0.148 9999.999 -0.700 -1.167 9999.999 RESID 57 (I): 9999.999 -0.241 9999.999 -0.792 1.538 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.258 9999.999 9999.999 RESID 59 (L): 9999.999 -0.049 9999.999 -1.459 -1.143 9999.999 RESID 60 (R): 9999.999 0.203 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.051 9999.999 -1.420 -0.641 9999.999 RESID 62 (A): 9999.999 0.107 9999.999 0.755 0.063 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.561 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.654 9999.999 9999.999 RESID 65 (A): 9999.999 -0.377 9999.999 0.764 -2.271 9999.999 RESID 66 (I): 9999.999 -0.318 9999.999 0.000 -1.321 9999.999 RESID 67 (L): 9999.999 -0.362 9999.999 0.389 -0.991 9999.999 RESID 68 (W): 9999.999 0.157 9999.999 -1.023 -0.860 9999.999 RESID 69 (A): 9999.999 0.215 9999.999 -1.703 -1.537 9999.999 RESID 70 (T): 9999.999 0.294 9999.999 0.174 -1.380 9999.999 RESID 71 (P): 9999.999 -0.282 9999.999 -0.781 9999.999 9999.999 RESID 72 (D): 9999.999 -0.133 9999.999 -2.125 9999.999 9999.999 RESID 73 (H): 9999.999 -0.719 9999.999 1.209 1.818 9999.999 RESID 74 (K): 9999.999 0.008 9999.999 0.661 9999.999 9999.999 RESID 75 (V): 9999.999 -0.120 9999.999 -0.426 0.661 9999.999 RESID 76 (L): 9999.999 -0.808 9999.999 1.037 -3.176 9999.999 RESID 77 (T): 9999.999 0.420 9999.999 -0.545 9999.999 9999.999 RESID 78 (E): 9999.999 -0.159 9999.999 -1.260 -0.265 9999.999 RESID 79 (Y): 9999.999 0.195 9999.999 -2.444 -0.952 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.566 9999.999 9999.999 RESID 81 (W): 9999.999 0.047 9999.999 -0.885 -1.221 9999.999 RESID 82 (R): 9999.999 -0.173 9999.999 -0.080 9999.999 9999.999 RESID 83 (A): 9999.999 -0.090 9999.999 -0.936 9999.999 9999.999 RESID 84 (A): 9999.999 -0.116 9999.999 9999.999 -1.280 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.007 9999.999 -1.017 -0.169 9999.999 RESID 87 (L): 9999.999 0.109 9999.999 -0.426 -0.410 9999.999 RESID 88 (R): 9999.999 -0.302 9999.999 -1.309 9999.999 9999.999 RESID 89 (K): 9999.999 -0.342 9999.999 -0.209 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.851 9999.999 9999.999 RESID 91 (D): 9999.999 -0.126 9999.999 2.046 9999.999 9999.999 RESID 92 (R): 9999.999 0.198 9999.999 -0.751 0.048 9999.999 RESID 93 (V): 9999.999 -0.094 9999.999 -0.853 9999.999 9999.999 RESID 94 (A): 9999.999 0.608 9999.999 -0.723 -0.014 9999.999 RESID 95 (V): 9999.999 0.403 9999.999 -1.637 -0.344 9999.999 RESID 96 (R): 9999.999 -0.630 9999.999 -0.880 -0.885 9999.999 RESID 97 (D): 9999.999 -0.375 9999.999 0.928 0.571 9999.999 RESID 98 (V): 9999.999 -0.337 9999.999 -0.355 -0.308 9999.999 RESID 99 (E): 9999.999 0.067 9999.999 -0.795 -0.413 9999.999 RESID 100 (T): 9999.999 -0.076 9999.999 -0.759 0.285 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.222 9999.999 9999.999 RESID 102 (E): 9999.999 -0.103 9999.999 -0.784 0.764 9999.999 RESID 103 (L): 9999.999 0.053 9999.999 0.870 -0.588 9999.999 RESID 104 (R): 9999.999 -0.502 9999.999 -0.559 -1.459 9999.999 RESID 105 (Y): 9999.999 -0.056 9999.999 0.200 -2.423 9999.999 RESID 106 (S): 9999.999 -0.264 9999.999 -1.644 -0.536 9999.999 RESID 107 (V): 9999.999 -0.157 9999.999 0.132 0.618 9999.999 RESID 108 (I): 9999.999 -0.087 9999.999 -0.321 0.123 9999.999 RESID 109 (R): 9999.999 0.034 9999.999 -2.153 9999.999 9999.999 RESID 110 (E): 9999.999 -0.370 9999.999 -0.210 -0.389 9999.999 RESID 111 (V): 9999.999 0.068 9999.999 -0.241 -1.301 9999.999 RESID 112 (L): 9999.999 -0.103 9999.999 1.264 -1.287 9999.999 RESID 113 (P): 9999.999 -0.029 9999.999 -0.790 0.368 9999.999 RESID 114 (T): 9999.999 0.354 9999.999 0.330 -0.829 9999.999 RESID 115 (R): 9999.999 -0.325 9999.999 -0.107 -1.196 9999.999 RESID 116 (R): 9999.999 0.200 9999.999 -1.983 -0.375 9999.999 RESID 117 (A): 9999.999 -0.136 9999.999 -0.579 0.126 9999.999 RESID 118 (R): 9999.999 -0.686 9999.999 1.762 -0.645 9999.999 RESID 119 (T): 9999.999 0.069 9999.999 0.659 1.225 9999.999 RESID 120 (F): 9999.999 -0.031 9999.999 1.693 2.601 9999.999 RESID 121 (D): 9999.999 0.025 9999.999 1.548 2.311 9999.999 RESID 122 (L): 9999.999 -0.252 9999.999 9999.999 -0.411 9999.999 RESID 123 (E): 9999.999 -0.384 9999.999 -0.453 9999.999 9999.999 RESID 124 (V): 9999.999 0.024 9999.999 -1.351 2.538 9999.999 RESID 125 (E): 9999.999 -0.352 9999.999 -1.792 1.171 9999.999 RESID 126 (E): 9999.999 -0.787 9999.999 3.890 -2.269 9999.999 RESID 127 (L): 9999.999 -0.202 9999.999 1.757 9999.999 9999.999 RESID 128 (H): 9999.999 0.132 9999.999 -2.602 -3.688 9999.999 RESID 129 (T): 9999.999 -0.070 9999.999 -2.912 1.981 9999.999 RESID 130 (L): 9999.999 0.247 9999.999 0.903 -0.925 9999.999 RESID 131 (V): 9999.999 0.095 9999.999 0.368 -2.915 9999.999 RESID 132 (A): 9999.999 0.066 9999.999 -0.666 -0.075 9999.999 RESID 133 (E): 9999.999 -0.242 9999.999 -0.669 -1.905 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.096 9999.999 9999.999 RESID 135 (V): 9999.999 0.330 9999.999 -1.145 -0.240 9999.999 RESID 136 (V): 9999.999 -0.429 9999.999 2.005 -2.250 9999.999 RESID 137 (V): 9999.999 0.579 9999.999 -1.539 0.358 9999.999 RESID 138 (H): 9999.999 0.188 9999.999 -1.094 0.429 9999.999 RMS(OBS, PRED) for N (n=130): 3.39758 ppm Std.dev. of prediction error for HA: 0.366873 ppm Average of prediction error for HA: 0.0916871 (> 3*0.366873/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.378232 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.13297 ppm Average of prediction error for CA: 0.375038 (> 3*1.13297/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.19388 ppm Std.dev. of prediction error for CB: 1.42017 ppm Average of prediction error for CB: 0.457664 (> 3*1.42017/sqrt(n) ) RMS(OBS, PRED) for CB (n=102): 1.49279 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 2: Atom Original SPARTA Difference RESID 2 (L): N 122.945 121.431 1.514 RESID 2 (L): HA 5.005 5.172 -0.167 RESID 2 (L): CA 53.355 53.537 -0.182 RESID 2 (L): CB 43.858 45.066 -1.208 RESID 3 (A): N 121.232 127.072 -5.840 RESID 3 (A): HA 4.730 4.737 -0.007 RESID 3 (A): CA 52.302 51.228 1.074 RESID 3 (A): CB 21.769 20.286 1.483 RESID 4 (E): N 121.283 121.887 -0.604 RESID 4 (E): HA 4.074 4.065 0.009 RESID 4 (E): CA 57.136 58.499 -1.363 RESID 4 (E): CB 31.847 29.505 2.342 RESID 5 (G): N 119.858 115.105 4.753 RESID 5 (G): CA 44.157 45.165 -1.008 RESID 6 (T): N 117.099 116.688 0.411 RESID 6 (T): HA 4.301 4.227 0.074 RESID 6 (T): CA 65.228 63.837 1.391 RESID 6 (T): CB 68.654 69.215 -0.561 RESID 7 (R): N 130.107 127.260 2.847 RESID 7 (R): HA 4.878 4.681 0.197 RESID 7 (R): CA 55.868 56.214 -0.346 RESID 8 (I): N 123.872 122.521 1.351 RESID 8 (I): HA 4.531 4.683 -0.152 RESID 8 (I): CA 59.240 60.495 -1.255 RESID 8 (I): CB 40.450 40.347 0.103 RESID 9 (F): N 129.317 129.600 -0.283 RESID 9 (F): HA 4.832 4.812 0.020 RESID 9 (F): CA 56.960 57.941 -0.981 RESID 9 (F): CB 40.542 39.968 0.574 RESID 10 (D): N 128.073 127.740 0.333 RESID 10 (D): HA 5.529 4.890 0.639 RESID 10 (D): CA 49.160 50.152 -0.992 RESID 10 (D): CB 43.037 42.364 0.673 RESID 11 (P): HA 3.974 4.316 -0.342 RESID 11 (P): CA 62.348 64.562 -2.214 RESID 11 (P): CB 30.977 32.114 -1.137 RESID 12 (V): N 124.105 116.419 7.686 RESID 12 (V): HA 3.591 3.641 -0.050 RESID 12 (V): CA 64.849 65.514 -0.665 RESID 13 (T): N 107.133 109.456 -2.323 RESID 13 (T): HA 4.228 4.232 -0.004 RESID 13 (T): CA 60.944 62.834 -1.890 RESID 13 (T): CB 69.447 70.267 -0.820 RESID 14 (G): N 112.897 111.686 1.211 RESID 14 (G): CA 45.650 45.715 -0.065 RESID 15 (T): N 117.286 116.163 1.123 RESID 15 (T): HA 4.276 4.769 -0.493 RESID 15 (T): CA 61.382 61.172 0.210 RESID 15 (T): CB 70.037 71.602 -1.565 RESID 16 (T): N 120.518 118.930 1.588 RESID 16 (T): HA 4.911 4.583 0.328 RESID 16 (T): CA 62.321 62.926 -0.605 RESID 16 (T): CB 69.184 68.956 0.228 RESID 17 (H): N 127.011 126.352 0.659 RESID 17 (H): HA 4.586 5.149 -0.563 RESID 17 (H): CA 54.406 54.317 0.089 RESID 17 (H): CB 35.299 32.640 2.659 RESID 18 (R): N 120.890 121.844 -0.954 RESID 18 (R): HA 4.679 4.472 0.207 RESID 18 (R): CA 54.802 55.405 -0.603 RESID 18 (R): CB 29.657 31.768 -2.111 RESID 19 (I): N 125.005 126.576 -1.571 RESID 19 (I): HA 3.696 3.888 -0.192 RESID 19 (I): CA 66.021 64.044 1.977 RESID 19 (I): CB 37.936 37.823 0.113 RESID 20 (E): N 123.813 119.407 4.406 RESID 20 (E): HA 2.787 3.808 -1.021 RESID 20 (E): CA 57.675 58.964 -1.289 RESID 20 (E): CB 28.945 29.111 -0.166 RESID 21 (D): N 123.330 120.791 2.539 RESID 21 (D): HA 4.489 4.362 0.127 RESID 21 (D): CA 55.734 56.677 -0.943 RESID 21 (D): CB 40.038 40.683 -0.645 RESID 22 (V): N 121.407 119.808 1.599 RESID 22 (V): HA 3.303 3.549 -0.246 RESID 22 (V): CA 65.768 66.457 -0.689 RESID 22 (V): CB 31.327 31.528 -0.201 RESID 23 (V): N 116.800 120.577 -3.777 RESID 23 (V): HA 3.928 3.687 0.241 RESID 23 (V): CA 66.310 66.289 0.021 RESID 24 (G): N 120.577 108.225 12.352 RESID 25 (G): N 103.034 108.437 -5.403 RESID 25 (G): CA 43.755 44.830 -1.075 RESID 26 (R): N 122.306 114.992 7.314 RESID 26 (R): HA 1.544 3.105 -1.561 RESID 26 (R): CA 55.119 56.330 -1.211 RESID 26 (R): CB 26.620 27.903 -1.283 RESID 27 (K): N 115.887 119.072 -3.185 RESID 27 (K): HA 4.168 4.471 -0.303 RESID 27 (K): CB 33.503 32.756 0.747 RESID 28 (P): HA 5.145 4.639 0.506 RESID 28 (P): CA 61.507 63.777 -2.270 RESID 28 (P): CB 27.787 31.502 -3.715 RESID 29 (I): N 116.657 121.548 -4.891 RESID 29 (I): HA 4.443 4.117 0.326 RESID 29 (I): CA 60.723 61.597 -0.874 RESID 29 (I): CB 38.563 38.941 -0.378 RESID 30 (H): N 118.274 122.188 -3.914 RESID 30 (H): HA 5.152 5.270 -0.118 RESID 30 (H): CA 55.902 54.080 1.822 RESID 30 (H): CB 30.925 34.091 -3.166 RESID 31 (V): N 107.262 115.444 -8.182 RESID 31 (V): HA 5.212 4.811 0.401 RESID 31 (V): CA 57.692 59.170 -1.478 RESID 31 (V): CB 34.153 36.308 -2.155 RESID 32 (V): N 119.900 122.432 -2.532 RESID 32 (V): HA 4.246 4.511 -0.265 RESID 32 (V): CA 62.504 61.993 0.511 RESID 33 (A): N 128.967 129.681 -0.714 RESID 33 (A): HA 4.522 5.283 -0.761 RESID 33 (A): CA 49.594 50.010 -0.416 RESID 33 (A): CB 23.635 22.922 0.713 RESID 34 (A): N 121.236 121.521 -0.285 RESID 34 (A): HA 5.207 5.348 -0.141 RESID 34 (A): CA 49.704 50.145 -0.441 RESID 35 (A): N 125.943 123.272 2.671 RESID 35 (A): HA 4.633 4.739 -0.106 RESID 35 (A): CA 50.168 49.881 0.287 RESID 35 (A): CB 20.121 21.398 -1.277 RESID 36 (K): N 121.159 117.548 3.611 RESID 36 (K): HA 4.272 4.198 0.074 RESID 36 (K): CA 58.723 58.364 0.359 RESID 37 (D): N 115.815 116.170 -0.355 RESID 37 (D): HA 4.526 4.542 -0.016 RESID 37 (D): CA 52.534 53.535 -1.001 RESID 37 (D): CB 39.654 40.626 -0.972 RESID 38 (G): N 107.649 109.900 -2.251 RESID 38 (G): CA 45.025 46.135 -1.110 RESID 39 (T): N 110.428 112.857 -2.429 RESID 39 (T): HA 4.265 4.596 -0.331 RESID 39 (T): CA 60.883 60.287 0.596 RESID 39 (T): CB 70.144 70.483 -0.339 RESID 40 (L): N 120.829 125.964 -5.135 RESID 40 (L): HA 5.312 5.289 0.023 RESID 40 (L): CA 53.146 54.442 -1.296 RESID 40 (L): CB 41.870 43.292 -1.422 RESID 41 (H): N 120.175 124.106 -3.931 RESID 41 (H): HA 4.622 5.304 -0.682 RESID 41 (H): CA 54.675 55.234 -0.559 RESID 41 (H): CB 35.374 33.766 1.608 RESID 42 (A): N 125.084 127.515 -2.431 RESID 42 (A): HA 5.530 4.382 1.148 RESID 42 (A): CA 50.934 52.167 -1.233 RESID 42 (A): CB 18.920 19.382 -0.462 RESID 43 (R): N 124.440 121.487 2.953 RESID 43 (R): HA 5.177 4.783 0.394 RESID 43 (R): CA 50.736 52.678 -1.942 RESID 43 (R): CB 35.105 32.860 2.245 RESID 44 (P): HA 4.506 4.024 0.482 RESID 44 (P): CA 61.661 62.045 -0.384 RESID 44 (P): CB 32.437 31.949 0.488 RESID 45 (V): N 119.113 120.236 -1.123 RESID 45 (V): HA 4.195 4.212 -0.017 RESID 45 (V): CA 61.770 61.548 0.222 RESID 45 (V): CB 32.099 32.601 -0.502 RESID 46 (V): N 114.811 119.494 -4.683 RESID 46 (V): HA 4.117 4.330 -0.213 RESID 46 (V): CA 59.689 60.830 -1.141 RESID 46 (V): CB 33.207 33.292 -0.085 RESID 47 (S): N 113.271 113.257 0.014 RESID 47 (S): HA 3.992 3.994 -0.002 RESID 47 (S): CA 56.916 56.235 0.681 RESID 47 (S): CB 65.285 65.082 0.203 RESID 48 (W): N 120.998 125.565 -4.567 RESID 48 (W): HA 4.518 5.152 -0.634 RESID 48 (W): CA 58.275 55.703 2.572 RESID 48 (W): CB 32.474 32.113 0.361 RESID 49 (F): N 120.098 121.800 -1.702 RESID 49 (F): HA 5.159 5.111 0.048 RESID 49 (F): CA 55.741 56.228 -0.487 RESID 49 (F): CB 40.992 43.576 -2.584 RESID 50 (D): N 127.259 121.747 5.512 RESID 50 (D): HA 4.829 5.573 -0.744 RESID 50 (D): CA 53.464 53.200 0.264 RESID 50 (D): CB 40.713 42.071 -1.358 RESID 51 (Q): N 123.758 121.208 2.550 RESID 51 (Q): HA 4.902 4.577 0.325 RESID 51 (Q): CA 55.613 55.350 0.263 RESID 52 (G): N 108.682 107.578 1.104 RESID 52 (G): CA 44.063 44.527 -0.464 RESID 53 (T): N 118.925 116.121 2.804 RESID 53 (T): HA 4.734 4.759 -0.025 RESID 53 (T): CA 62.734 63.167 -0.433 RESID 53 (T): CB 67.881 69.528 -1.647 RESID 54 (R): N 125.981 124.412 1.569 RESID 54 (R): HA 4.677 4.910 -0.233 RESID 54 (R): CA 53.580 54.047 -0.467 RESID 54 (R): CB 35.619 34.349 1.270 RESID 55 (D): N 119.621 120.950 -1.329 RESID 55 (D): HA 4.973 5.111 -0.138 RESID 55 (D): CA 54.236 54.753 -0.517 RESID 55 (D): CB 40.704 41.076 -0.372 RESID 56 (V): N 114.565 117.635 -3.070 RESID 56 (V): HA 4.804 4.943 -0.139 RESID 56 (V): CA 58.672 59.506 -0.834 RESID 56 (V): CB 34.813 35.929 -1.116 RESID 57 (I): N 114.855 122.741 -7.886 RESID 57 (I): HA 4.740 4.926 -0.186 RESID 57 (I): CA 58.799 59.712 -0.913 RESID 57 (I): CB 41.197 39.285 1.912 RESID 58 (G): N 107.378 109.204 -1.826 RESID 58 (G): CA 43.036 43.571 -0.535 RESID 59 (L): N 124.061 126.140 -2.079 RESID 59 (L): HA 4.677 4.815 -0.138 RESID 59 (L): CA 52.282 53.531 -1.249 RESID 59 (L): CB 42.668 42.805 -0.137 RESID 60 (R): N 124.178 125.306 -1.128 RESID 60 (R): HA 4.799 4.926 -0.127 RESID 61 (I): N 128.222 127.002 1.220 RESID 61 (I): HA 4.492 4.564 -0.072 RESID 61 (I): CA 58.741 59.784 -1.043 RESID 61 (I): CB 37.622 39.543 -1.921 RESID 62 (A): N 128.005 131.224 -3.219 RESID 62 (A): HA 4.108 4.006 0.102 RESID 62 (A): CA 54.129 53.322 0.807 RESID 62 (A): CB 18.002 17.942 0.060 RESID 63 (G): CA 44.912 45.478 -0.566 RESID 64 (G): N 107.906 108.317 -0.411 RESID 64 (G): CA 44.751 46.503 -1.752 RESID 65 (A): N 125.759 122.748 3.011 RESID 65 (A): HA 4.394 4.750 -0.356 RESID 65 (A): CA 51.764 51.046 0.718 RESID 65 (A): CB 19.458 21.707 -2.249 RESID 66 (I): N 118.136 113.171 4.965 RESID 66 (I): HA 4.705 5.343 -0.638 RESID 66 (I): CA 59.670 58.865 0.805 RESID 66 (I): CB 40.415 42.148 -1.733 RESID 67 (L): N 127.715 123.332 4.383 RESID 67 (L): HA 4.728 5.005 -0.277 RESID 67 (L): CA 53.331 53.878 -0.547 RESID 67 (L): CB 44.102 45.827 -1.725 RESID 68 (W): N 129.332 127.756 1.576 RESID 68 (W): HA 5.672 5.561 0.111 RESID 68 (W): CA 54.812 56.036 -1.224 RESID 68 (W): CB 29.742 31.291 -1.549 RESID 69 (A): N 124.233 123.571 0.662 RESID 69 (A): HA 5.243 4.907 0.336 RESID 69 (A): CA 49.203 51.375 -2.172 RESID 69 (A): CB 22.138 23.405 -1.267 RESID 70 (T): N 111.459 111.043 0.416 RESID 70 (T): HA 5.152 4.841 0.311 RESID 70 (T): CA 60.495 60.383 0.112 RESID 70 (T): CB 67.570 68.950 -1.380 RESID 71 (P): HA 4.165 4.525 -0.360 RESID 71 (P): CA 64.390 64.860 -0.470 RESID 72 (D): N 112.234 117.296 -5.062 RESID 72 (D): HA 4.505 4.644 -0.139 RESID 72 (D): CA 52.827 54.712 -1.885 RESID 73 (H): N 125.389 120.837 4.552 RESID 73 (H): HA 3.796 4.340 -0.544 RESID 73 (H): CA 58.310 57.112 1.198 RESID 73 (H): CB 32.385 30.613 1.772 RESID 74 (K): N 127.412 125.504 1.908 RESID 74 (K): HA 4.661 4.487 0.174 RESID 74 (K): CA 56.845 55.652 1.193 RESID 75 (V): N 125.726 124.130 1.596 RESID 75 (V): HA 4.754 4.671 0.083 RESID 75 (V): CA 60.739 61.116 -0.377 RESID 75 (V): CB 35.276 34.234 1.042 RESID 76 (L): N 129.759 129.907 -0.148 RESID 76 (L): HA 3.514 4.191 -0.677 RESID 76 (L): CA 55.222 54.256 0.966 RESID 76 (L): CB 39.052 42.257 -3.205 RESID 77 (T): N 116.138 117.146 -1.008 RESID 77 (T): HA 5.295 4.809 0.486 RESID 77 (T): CA 59.543 60.162 -0.619 RESID 78 (E): N 119.986 119.642 0.344 RESID 78 (E): HA 3.558 3.958 -0.400 RESID 78 (E): CA 57.551 58.338 -0.787 RESID 78 (E): CB 28.385 28.899 -0.514 RESID 79 (Y): N 117.251 118.882 -1.631 RESID 79 (Y): HA 4.749 4.547 0.202 RESID 79 (Y): CA 55.553 58.212 -2.659 RESID 79 (Y): CB 37.935 38.987 -1.052 RESID 80 (G): N 106.884 107.209 -0.325 RESID 80 (G): CA 42.757 44.389 -1.632 RESID 81 (W): N 125.593 122.998 2.595 RESID 81 (W): HA 4.884 5.147 -0.263 RESID 81 (W): CA 57.790 57.283 0.507 RESID 81 (W): CB 29.255 30.727 -1.472 RESID 82 (R): N 124.625 122.246 2.379 RESID 82 (R): HA 4.773 4.975 -0.202 RESID 82 (R): CA 53.895 54.029 -0.134 RESID 83 (A): N 125.891 126.126 -0.235 RESID 83 (A): HA 4.293 4.438 -0.145 RESID 83 (A): CA 51.686 52.138 -0.452 RESID 84 (A): N 125.790 124.373 1.417 RESID 84 (A): HA 3.930 3.969 -0.039 RESID 84 (A): CB 17.269 18.507 -1.238 RESID 85 (G): N 102.306 105.173 -2.867 RESID 86 (E): N 117.564 118.032 -0.468 RESID 86 (E): HA 4.414 4.396 0.018 RESID 86 (E): CA 55.233 56.201 -0.968 RESID 86 (E): CB 30.231 29.656 0.575 RESID 87 (L): N 119.746 122.084 -2.338 RESID 87 (L): HA 4.417 4.549 -0.132 RESID 87 (L): CA 54.274 53.465 0.809 RESID 87 (L): CB 41.471 43.491 -2.020 RESID 88 (R): N 120.899 124.884 -3.985 RESID 88 (R): HA 4.627 5.009 -0.382 RESID 88 (R): CA 52.594 54.097 -1.503 RESID 89 (K): N 119.795 125.872 -6.077 RESID 89 (K): HA 3.669 3.993 -0.324 RESID 89 (K): CA 57.770 58.053 -0.283 RESID 90 (G): N 115.070 113.576 1.494 RESID 90 (G): CA 44.499 45.328 -0.829 RESID 91 (D): N 121.652 122.089 -0.437 RESID 91 (D): HA 4.716 4.803 -0.087 RESID 91 (D): CA 55.866 53.661 2.205 RESID 92 (R): N 117.826 125.738 -7.912 RESID 92 (R): HA 5.241 4.998 0.243 RESID 92 (R): CA 54.976 55.896 -0.920 RESID 92 (R): CB 31.655 31.627 0.028 RESID 93 (V): N 115.034 118.091 -3.057 RESID 93 (V): HA 4.839 4.962 -0.123 RESID 93 (V): CA 58.222 59.372 -1.150 RESID 94 (A): N 126.192 124.712 1.480 RESID 94 (A): HA 4.271 4.021 0.250 RESID 94 (A): CA 50.975 51.650 -0.675 RESID 94 (A): CB 18.748 18.801 -0.053 RESID 95 (V): N 115.179 116.472 -1.293 RESID 95 (V): HA 5.317 4.941 0.376 RESID 95 (V): CA 57.154 58.781 -1.627 RESID 95 (V): CB 35.186 35.575 -0.389 RESID 96 (R): N 119.288 122.226 -2.938 RESID 96 (R): HA 4.230 4.943 -0.713 RESID 96 (R): CA 53.613 54.316 -0.703 RESID 96 (R): CB 31.697 33.149 -1.452 RESID 97 (D): N 131.180 125.937 5.243 RESID 97 (D): HA 4.415 4.763 -0.348 RESID 97 (D): CA 53.887 53.051 0.836 RESID 97 (D): CB 42.723 41.947 0.776 RESID 98 (V): N 126.152 125.605 0.547 RESID 98 (V): HA 3.489 3.776 -0.287 RESID 98 (V): CA 64.431 66.184 -1.753 RESID 98 (V): CB 31.047 31.314 -0.267 RESID 99 (E): N 118.883 120.826 -1.943 RESID 99 (E): HA 4.127 4.067 0.060 RESID 99 (E): CA 58.178 59.106 -0.928 RESID 99 (E): CB 29.591 30.024 -0.433 RESID 100 (T): N 106.301 107.870 -1.569 RESID 100 (T): HA 4.316 4.397 -0.081 RESID 100 (T): CA 61.407 62.267 -0.860 RESID 100 (T): CB 70.856 70.541 0.315 RESID 101 (G): N 111.204 111.902 -0.698 RESID 101 (G): CA 45.284 45.516 -0.232 RESID 102 (E): N 118.458 120.456 -1.998 RESID 102 (E): HA 4.301 4.460 -0.159 RESID 102 (E): CA 55.160 56.018 -0.858 RESID 102 (E): CB 31.769 31.006 0.763 RESID 103 (L): N 121.701 120.351 1.350 RESID 103 (L): HA 4.716 4.766 -0.050 RESID 103 (L): CA 54.930 53.877 1.053 RESID 103 (L): CB 42.346 42.915 -0.569 RESID 104 (R): N 127.157 119.683 7.474 RESID 104 (R): HA 4.403 4.916 -0.513 RESID 104 (R): CA 53.201 53.774 -0.573 RESID 104 (R): CB 32.989 34.620 -1.631 RESID 105 (Y): N 116.202 117.803 -1.601 RESID 105 (Y): HA 5.490 5.586 -0.096 RESID 105 (Y): CA 56.831 56.587 0.244 RESID 105 (Y): CB 40.116 42.542 -2.426 RESID 106 (S): N 118.250 115.613 2.637 RESID 106 (S): HA 4.807 5.121 -0.314 RESID 106 (S): CA 55.888 57.625 -1.737 RESID 106 (S): CB 66.301 66.861 -0.560 RESID 107 (V): N 122.160 122.744 -0.584 RESID 107 (V): HA 4.423 4.483 -0.060 RESID 107 (V): CA 61.369 61.264 0.105 RESID 107 (V): CB 33.633 33.352 0.281 RESID 108 (I): N 123.427 126.973 -3.546 RESID 108 (I): HA 4.100 4.242 -0.142 RESID 108 (I): CA 61.321 61.163 0.158 RESID 108 (I): CB 37.408 38.553 -1.145 RESID 109 (R): N 130.207 126.058 4.149 RESID 109 (R): HA 4.254 4.454 -0.200 RESID 109 (R): CA 55.904 57.275 -1.371 RESID 110 (E): N 116.804 117.843 -1.039 RESID 110 (E): HA 4.274 4.612 -0.338 RESID 110 (E): CA 55.889 56.157 -0.268 RESID 110 (E): CB 33.186 33.467 -0.281 RESID 111 (V): N 125.709 126.670 -0.961 RESID 111 (V): HA 4.709 4.527 0.182 RESID 111 (V): CA 60.903 61.822 -0.919 RESID 111 (V): CB 31.927 32.778 -0.851 RESID 112 (L): N 132.638 128.848 3.790 RESID 112 (L): HA 4.741 4.829 -0.088 RESID 112 (L): CA 52.655 51.181 1.474 RESID 112 (L): CB 40.998 42.805 -1.807 RESID 113 (P): HA 4.532 4.560 -0.028 RESID 113 (P): CA 61.916 62.768 -0.852 RESID 113 (P): CB 32.608 32.251 0.357 RESID 114 (T): N 112.542 112.585 -0.043 RESID 114 (T): HA 4.973 4.718 0.255 RESID 114 (T): CA 61.865 61.359 0.506 RESID 114 (T): CB 69.345 70.404 -1.059 RESID 115 (R): N 123.213 120.297 2.916 RESID 115 (R): HA 4.694 5.022 -0.328 RESID 115 (R): CA 54.302 54.409 -0.107 RESID 115 (R): CB 32.684 33.889 -1.205 RESID 116 (R): N 119.004 123.978 -4.974 RESID 116 (R): HA 4.879 4.738 0.141 RESID 116 (R): CA 54.554 56.376 -1.822 RESID 116 (R): CB 30.285 31.009 -0.724 RESID 117 (A): N 124.834 127.215 -2.381 RESID 117 (A): HA 4.599 4.783 -0.184 RESID 117 (A): CA 50.434 51.132 -0.698 RESID 117 (A): CB 23.139 22.804 0.335 RESID 118 (R): N 120.885 120.352 0.533 RESID 118 (R): HA 3.925 4.422 -0.497 RESID 118 (R): CA 57.559 55.579 1.980 RESID 118 (R): CB 30.409 31.185 -0.776 RESID 119 (T): N 111.492 113.716 -2.224 RESID 119 (T): HA 5.309 5.268 0.041 RESID 119 (T): CA 60.071 59.177 0.894 RESID 119 (T): CB 72.737 72.058 0.679 RESID 120 (F): N 113.949 119.479 -5.530 RESID 120 (F): HA 5.311 5.422 -0.111 RESID 120 (F): CA 57.898 56.096 1.802 RESID 120 (F): CB 46.203 43.651 2.552 RESID 121 (D): N 118.841 119.332 -0.491 RESID 121 (D): HA 5.352 5.425 -0.073 RESID 121 (D): CA 55.227 53.636 1.591 RESID 121 (D): CB 47.673 44.178 3.495 RESID 122 (L): N 118.637 125.250 -6.613 RESID 122 (L): HA 4.809 4.997 -0.188 RESID 122 (L): CB 45.915 43.281 2.634 RESID 123 (E): N 118.694 125.029 -6.335 RESID 123 (E): HA 4.515 4.676 -0.161 RESID 123 (E): CA 54.697 55.786 -1.089 RESID 124 (V): N 129.259 128.148 1.111 RESID 124 (V): HA 4.065 3.935 0.130 RESID 124 (V): CA 61.193 62.715 -1.522 RESID 124 (V): CB 33.607 31.120 2.487 RESID 125 (E): N 128.432 127.838 0.594 RESID 125 (E): HA 3.672 4.096 -0.424 RESID 125 (E): CA 58.494 59.973 -1.479 RESID 125 (E): CB 30.552 29.448 1.104 RESID 126 (E): N 120.993 119.647 1.346 RESID 126 (E): HA 3.570 4.324 -0.754 RESID 126 (E): CA 61.229 57.158 4.071 RESID 126 (E): CB 29.621 33.053 -3.432 RESID 127 (L): N 120.945 120.491 0.454 RESID 127 (L): HA 4.205 4.398 -0.193 RESID 127 (L): CA 55.681 53.799 1.882 RESID 128 (H): HA 4.584 4.357 0.227 RESID 128 (H): CA 54.566 57.423 -2.857 RESID 128 (H): CB 26.062 29.560 -3.498 RESID 129 (T): N 105.639 114.775 -9.136 RESID 129 (T): HA 4.899 4.911 -0.012 RESID 129 (T): CA 58.380 61.131 -2.751 RESID 129 (T): CB 72.980 71.186 1.794 RESID 130 (L): N 111.598 119.945 -8.347 RESID 130 (L): HA 5.537 5.271 0.266 RESID 130 (L): CA 54.683 53.986 0.697 RESID 130 (L): CB 44.277 45.038 -0.761 RESID 131 (V): N 119.670 121.479 -1.809 RESID 131 (V): HA 4.830 4.546 0.284 RESID 131 (V): CA 61.285 62.578 -1.293 RESID 131 (V): CB 30.272 31.838 -1.566 RESID 132 (A): N 134.824 129.012 5.812 RESID 132 (A): HA 4.931 4.932 -0.001 RESID 132 (A): CA 49.999 50.665 -0.666 RESID 132 (A): CB 21.422 21.691 -0.269 RESID 133 (E): N 118.979 125.136 -6.157 RESID 133 (E): HA 3.826 4.078 -0.252 RESID 133 (E): CA 57.065 57.720 -0.655 RESID 133 (E): CB 26.406 28.375 -1.969 RESID 134 (G): N 100.017 104.383 -4.366 RESID 134 (G): CA 45.352 45.468 -0.116 RESID 135 (V): N 122.381 121.546 0.835 RESID 135 (V): HA 4.560 4.129 0.431 RESID 135 (V): CA 60.885 62.063 -1.178 RESID 135 (V): CB 32.542 32.800 -0.258 RESID 136 (V): N 126.302 126.474 -0.172 RESID 136 (V): HA 4.254 4.774 -0.520 RESID 136 (V): CA 63.608 61.752 1.856 RESID 136 (V): CB 30.519 32.612 -2.093 RESID 137 (V): N 118.757 120.723 -1.966 RESID 137 (V): HA 5.743 5.204 0.539 RESID 137 (V): CA 58.252 59.820 -1.568 RESID 137 (V): CB 36.378 36.205 0.173 RESID 138 (H): N 120.902 123.738 -2.836 RESID 138 (H): HA 4.434 4.340 0.094 RESID 138 (H): CA 56.439 57.511 -1.072 RESID 138 (H): CB 30.583 30.238 0.345 N HA C CA CB H RESID 2 (L): 9999.999 -0.167 9999.999 -0.182 -1.208 9999.999 RESID 3 (A): 9999.999 -0.007 9999.999 1.074 1.483 9999.999 RESID 4 (E): 9999.999 0.009 9999.999 -1.363 2.342 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.008 9999.999 9999.999 RESID 6 (T): 9999.999 0.074 9999.999 1.391 -0.561 9999.999 RESID 7 (R): 9999.999 0.197 9999.999 -0.346 9999.999 9999.999 RESID 8 (I): 9999.999 -0.152 9999.999 -1.255 0.103 9999.999 RESID 9 (F): 9999.999 0.020 9999.999 -0.981 0.574 9999.999 RESID 10 (D): 9999.999 0.639 9999.999 -0.992 0.673 9999.999 RESID 11 (P): 9999.999 -0.342 9999.999 -2.214 -1.137 9999.999 RESID 12 (V): 9999.999 -0.050 9999.999 -0.665 9999.999 9999.999 RESID 13 (T): 9999.999 -0.004 9999.999 -1.890 -0.820 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.065 9999.999 9999.999 RESID 15 (T): 9999.999 -0.493 9999.999 0.210 -1.565 9999.999 RESID 16 (T): 9999.999 0.328 9999.999 -0.605 0.228 9999.999 RESID 17 (H): 9999.999 -0.563 9999.999 0.089 2.659 9999.999 RESID 18 (R): 9999.999 0.207 9999.999 -0.603 -2.111 9999.999 RESID 19 (I): 9999.999 -0.192 9999.999 1.977 0.113 9999.999 RESID 20 (E): 9999.999 -1.021 9999.999 -1.289 -0.166 9999.999 RESID 21 (D): 9999.999 0.127 9999.999 -0.943 -0.645 9999.999 RESID 22 (V): 9999.999 -0.246 9999.999 -0.689 -0.201 9999.999 RESID 23 (V): 9999.999 0.241 9999.999 0.021 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.075 9999.999 9999.999 RESID 26 (R): 9999.999 -1.561 9999.999 -1.211 -1.283 9999.999 RESID 27 (K): 9999.999 -0.303 9999.999 9999.999 0.747 9999.999 RESID 28 (P): 9999.999 0.506 9999.999 -2.270 -3.715 9999.999 RESID 29 (I): 9999.999 0.326 9999.999 -0.874 -0.378 9999.999 RESID 30 (H): 9999.999 -0.118 9999.999 1.822 -3.166 9999.999 RESID 31 (V): 9999.999 0.401 9999.999 -1.478 -2.155 9999.999 RESID 32 (V): 9999.999 -0.265 9999.999 0.511 9999.999 9999.999 RESID 33 (A): 9999.999 -0.761 9999.999 -0.416 0.713 9999.999 RESID 34 (A): 9999.999 -0.141 9999.999 -0.441 9999.999 9999.999 RESID 35 (A): 9999.999 -0.106 9999.999 0.287 -1.277 9999.999 RESID 36 (K): 9999.999 0.074 9999.999 0.359 9999.999 9999.999 RESID 37 (D): 9999.999 -0.016 9999.999 -1.001 -0.972 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -1.110 9999.999 9999.999 RESID 39 (T): 9999.999 -0.331 9999.999 0.596 -0.339 9999.999 RESID 40 (L): 9999.999 0.023 9999.999 -1.296 -1.422 9999.999 RESID 41 (H): 9999.999 -0.682 9999.999 -0.559 1.608 9999.999 RESID 42 (A): 9999.999 1.148 9999.999 -1.233 -0.462 9999.999 RESID 43 (R): 9999.999 0.394 9999.999 -1.942 2.245 9999.999 RESID 44 (P): 9999.999 0.482 9999.999 -0.384 0.488 9999.999 RESID 45 (V): 9999.999 -0.017 9999.999 0.222 -0.502 9999.999 RESID 46 (V): 9999.999 -0.213 9999.999 -1.141 -0.085 9999.999 RESID 47 (S): 9999.999 -0.002 9999.999 0.681 0.203 9999.999 RESID 48 (W): 9999.999 -0.634 9999.999 2.572 0.361 9999.999 RESID 49 (F): 9999.999 0.048 9999.999 -0.487 -2.584 9999.999 RESID 50 (D): 9999.999 -0.744 9999.999 0.264 -1.358 9999.999 RESID 51 (Q): 9999.999 0.325 9999.999 0.263 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.464 9999.999 9999.999 RESID 53 (T): 9999.999 -0.025 9999.999 -0.433 -1.647 9999.999 RESID 54 (R): 9999.999 -0.233 9999.999 -0.467 1.270 9999.999 RESID 55 (D): 9999.999 -0.138 9999.999 -0.517 -0.372 9999.999 RESID 56 (V): 9999.999 -0.139 9999.999 -0.834 -1.116 9999.999 RESID 57 (I): 9999.999 -0.186 9999.999 -0.913 1.912 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.535 9999.999 9999.999 RESID 59 (L): 9999.999 -0.138 9999.999 -1.249 -0.137 9999.999 RESID 60 (R): 9999.999 -0.127 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 -0.072 9999.999 -1.043 -1.921 9999.999 RESID 62 (A): 9999.999 0.102 9999.999 0.807 0.060 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.566 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.752 9999.999 9999.999 RESID 65 (A): 9999.999 -0.356 9999.999 0.718 -2.249 9999.999 RESID 66 (I): 9999.999 -0.638 9999.999 0.805 -1.733 9999.999 RESID 67 (L): 9999.999 -0.277 9999.999 -0.547 -1.725 9999.999 RESID 68 (W): 9999.999 0.111 9999.999 -1.224 -1.549 9999.999 RESID 69 (A): 9999.999 0.336 9999.999 -2.172 -1.267 9999.999 RESID 70 (T): 9999.999 0.311 9999.999 0.112 -1.380 9999.999 RESID 71 (P): 9999.999 -0.360 9999.999 -0.470 9999.999 9999.999 RESID 72 (D): 9999.999 -0.139 9999.999 -1.885 9999.999 9999.999 RESID 73 (H): 9999.999 -0.544 9999.999 1.198 1.772 9999.999 RESID 74 (K): 9999.999 0.174 9999.999 1.193 9999.999 9999.999 RESID 75 (V): 9999.999 0.083 9999.999 -0.377 1.042 9999.999 RESID 76 (L): 9999.999 -0.677 9999.999 0.966 -3.205 9999.999 RESID 77 (T): 9999.999 0.486 9999.999 -0.619 9999.999 9999.999 RESID 78 (E): 9999.999 -0.400 9999.999 -0.787 -0.514 9999.999 RESID 79 (Y): 9999.999 0.202 9999.999 -2.659 -1.052 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.632 9999.999 9999.999 RESID 81 (W): 9999.999 -0.263 9999.999 0.507 -1.472 9999.999 RESID 82 (R): 9999.999 -0.202 9999.999 -0.134 9999.999 9999.999 RESID 83 (A): 9999.999 -0.145 9999.999 -0.452 9999.999 9999.999 RESID 84 (A): 9999.999 -0.039 9999.999 9999.999 -1.238 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 0.018 9999.999 -0.968 0.575 9999.999 RESID 87 (L): 9999.999 -0.132 9999.999 0.809 -2.020 9999.999 RESID 88 (R): 9999.999 -0.382 9999.999 -1.503 9999.999 9999.999 RESID 89 (K): 9999.999 -0.324 9999.999 -0.283 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.829 9999.999 9999.999 RESID 91 (D): 9999.999 -0.087 9999.999 2.205 9999.999 9999.999 RESID 92 (R): 9999.999 0.243 9999.999 -0.920 0.028 9999.999 RESID 93 (V): 9999.999 -0.123 9999.999 -1.150 9999.999 9999.999 RESID 94 (A): 9999.999 0.250 9999.999 -0.675 -0.053 9999.999 RESID 95 (V): 9999.999 0.376 9999.999 -1.627 -0.389 9999.999 RESID 96 (R): 9999.999 -0.713 9999.999 -0.703 -1.452 9999.999 RESID 97 (D): 9999.999 -0.348 9999.999 0.836 0.776 9999.999 RESID 98 (V): 9999.999 -0.287 9999.999 -1.753 -0.267 9999.999 RESID 99 (E): 9999.999 0.060 9999.999 -0.928 -0.433 9999.999 RESID 100 (T): 9999.999 -0.081 9999.999 -0.860 0.315 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.232 9999.999 9999.999 RESID 102 (E): 9999.999 -0.159 9999.999 -0.858 0.763 9999.999 RESID 103 (L): 9999.999 -0.050 9999.999 1.053 -0.569 9999.999 RESID 104 (R): 9999.999 -0.513 9999.999 -0.573 -1.631 9999.999 RESID 105 (Y): 9999.999 -0.096 9999.999 0.244 -2.426 9999.999 RESID 106 (S): 9999.999 -0.314 9999.999 -1.737 -0.560 9999.999 RESID 107 (V): 9999.999 -0.060 9999.999 0.105 0.281 9999.999 RESID 108 (I): 9999.999 -0.142 9999.999 0.158 -1.145 9999.999 RESID 109 (R): 9999.999 -0.200 9999.999 -1.371 9999.999 9999.999 RESID 110 (E): 9999.999 -0.338 9999.999 -0.268 -0.281 9999.999 RESID 111 (V): 9999.999 0.182 9999.999 -0.919 -0.851 9999.999 RESID 112 (L): 9999.999 -0.088 9999.999 1.474 -1.807 9999.999 RESID 113 (P): 9999.999 -0.028 9999.999 -0.852 0.357 9999.999 RESID 114 (T): 9999.999 0.255 9999.999 0.506 -1.059 9999.999 RESID 115 (R): 9999.999 -0.328 9999.999 -0.107 -1.205 9999.999 RESID 116 (R): 9999.999 0.141 9999.999 -1.822 -0.724 9999.999 RESID 117 (A): 9999.999 -0.184 9999.999 -0.698 0.335 9999.999 RESID 118 (R): 9999.999 -0.497 9999.999 1.980 -0.776 9999.999 RESID 119 (T): 9999.999 0.041 9999.999 0.894 0.679 9999.999 RESID 120 (F): 9999.999 -0.111 9999.999 1.802 2.552 9999.999 RESID 121 (D): 9999.999 -0.073 9999.999 1.591 3.495 9999.999 RESID 122 (L): 9999.999 -0.188 9999.999 9999.999 2.634 9999.999 RESID 123 (E): 9999.999 -0.161 9999.999 -1.089 9999.999 9999.999 RESID 124 (V): 9999.999 0.130 9999.999 -1.522 2.487 9999.999 RESID 125 (E): 9999.999 -0.424 9999.999 -1.479 1.104 9999.999 RESID 126 (E): 9999.999 -0.754 9999.999 4.071 -3.432 9999.999 RESID 127 (L): 9999.999 -0.193 9999.999 1.882 9999.999 9999.999 RESID 128 (H): 9999.999 0.227 9999.999 -2.857 -3.498 9999.999 RESID 129 (T): 9999.999 -0.012 9999.999 -2.751 1.794 9999.999 RESID 130 (L): 9999.999 0.266 9999.999 0.697 -0.761 9999.999 RESID 131 (V): 9999.999 0.284 9999.999 -1.293 -1.566 9999.999 RESID 132 (A): 9999.999 -0.001 9999.999 -0.666 -0.269 9999.999 RESID 133 (E): 9999.999 -0.252 9999.999 -0.655 -1.969 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.116 9999.999 9999.999 RESID 135 (V): 9999.999 0.431 9999.999 -1.178 -0.258 9999.999 RESID 136 (V): 9999.999 -0.520 9999.999 1.856 -2.093 9999.999 RESID 137 (V): 9999.999 0.539 9999.999 -1.568 0.173 9999.999 RESID 138 (H): 9999.999 0.094 9999.999 -1.072 0.345 9999.999 RMS(OBS, PRED) for N (n=130): 3.60535 ppm RMS(OBS, PRED) for HA (n=149): 0.380102 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.16198 ppm Average of prediction error for CA: 0.387862 (> 3*1.16198/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.22548 ppm RMS(OBS, PRED) for CB (n=102): 1.50426 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 3: Atom Original SPARTA Difference RESID 2 (L): N 122.945 121.857 1.088 RESID 2 (L): HA 5.005 5.055 -0.050 RESID 2 (L): CA 53.355 53.483 -0.128 RESID 2 (L): CB 43.858 44.458 -0.600 RESID 3 (A): N 121.232 127.162 -5.930 RESID 3 (A): HA 4.730 4.801 -0.071 RESID 3 (A): CA 52.302 51.301 1.001 RESID 3 (A): CB 21.769 20.387 1.382 RESID 4 (E): N 121.283 118.904 2.379 RESID 4 (E): HA 4.074 4.403 -0.329 RESID 4 (E): CA 57.136 57.363 -0.227 RESID 4 (E): CB 31.847 30.068 1.779 RESID 5 (G): N 119.858 112.684 7.174 RESID 5 (G): CA 44.157 45.170 -1.013 RESID 6 (T): N 117.099 116.789 0.310 RESID 6 (T): HA 4.301 4.232 0.069 RESID 6 (T): CA 65.228 63.872 1.356 RESID 6 (T): CB 68.654 69.097 -0.443 RESID 7 (R): N 130.107 127.239 2.868 RESID 7 (R): HA 4.878 4.681 0.197 RESID 7 (R): CA 55.868 56.195 -0.327 RESID 8 (I): N 123.872 122.493 1.379 RESID 8 (I): HA 4.531 4.667 -0.136 RESID 8 (I): CA 59.240 60.477 -1.237 RESID 8 (I): CB 40.450 40.584 -0.134 RESID 9 (F): N 129.317 129.489 -0.172 RESID 9 (F): HA 4.832 4.674 0.158 RESID 9 (F): CA 56.960 57.787 -0.827 RESID 9 (F): CB 40.542 39.899 0.643 RESID 10 (D): N 128.073 128.018 0.055 RESID 10 (D): HA 5.529 5.281 0.248 RESID 10 (D): CA 49.160 49.209 -0.049 RESID 10 (D): CB 43.037 42.011 1.026 RESID 11 (P): HA 3.974 4.530 -0.556 RESID 11 (P): CA 62.348 65.284 -2.936 RESID 11 (P): CB 30.977 32.075 -1.098 RESID 12 (V): N 124.105 116.151 7.954 RESID 12 (V): HA 3.591 3.655 -0.064 RESID 12 (V): CA 64.849 65.905 -1.056 RESID 13 (T): N 107.133 109.488 -2.355 RESID 13 (T): HA 4.228 4.252 -0.024 RESID 13 (T): CA 60.944 62.754 -1.810 RESID 13 (T): CB 69.447 70.296 -0.849 RESID 14 (G): N 112.897 111.703 1.194 RESID 14 (G): CA 45.650 45.515 0.135 RESID 15 (T): N 117.286 115.516 1.770 RESID 15 (T): HA 4.276 4.483 -0.207 RESID 15 (T): CA 61.382 60.790 0.592 RESID 15 (T): CB 70.037 71.258 -1.221 RESID 16 (T): N 120.518 118.790 1.728 RESID 16 (T): HA 4.911 4.358 0.553 RESID 16 (T): CA 62.321 62.754 -0.433 RESID 16 (T): CB 69.184 68.757 0.427 RESID 17 (H): N 127.011 125.447 1.564 RESID 17 (H): HA 4.586 5.169 -0.583 RESID 17 (H): CA 54.406 54.071 0.335 RESID 17 (H): CB 35.299 32.670 2.629 RESID 18 (R): N 120.890 121.968 -1.078 RESID 18 (R): HA 4.679 4.445 0.234 RESID 18 (R): CA 54.802 55.448 -0.646 RESID 18 (R): CB 29.657 31.460 -1.803 RESID 19 (I): N 125.005 126.698 -1.693 RESID 19 (I): HA 3.696 3.819 -0.123 RESID 19 (I): CA 66.021 63.913 2.108 RESID 19 (I): CB 37.936 37.686 0.250 RESID 20 (E): N 123.813 119.131 4.682 RESID 20 (E): HA 2.787 3.229 -0.442 RESID 20 (E): CA 57.675 58.586 -0.911 RESID 20 (E): CB 28.945 28.938 0.007 RESID 21 (D): N 123.330 119.802 3.528 RESID 21 (D): HA 4.489 4.476 0.013 RESID 21 (D): CA 55.734 56.634 -0.900 RESID 21 (D): CB 40.038 40.975 -0.937 RESID 22 (V): N 121.407 120.589 0.818 RESID 22 (V): HA 3.303 3.506 -0.203 RESID 22 (V): CA 65.768 66.457 -0.689 RESID 22 (V): CB 31.327 31.525 -0.198 RESID 23 (V): N 116.800 120.626 -3.826 RESID 23 (V): HA 3.928 3.749 0.179 RESID 23 (V): CA 66.310 66.397 -0.087 RESID 24 (G): N 120.577 108.242 12.335 RESID 25 (G): N 103.034 108.214 -5.180 RESID 25 (G): CA 43.755 44.840 -1.085 RESID 26 (R): N 122.306 115.157 7.149 RESID 26 (R): HA 1.544 2.997 -1.453 RESID 26 (R): CA 55.119 56.326 -1.207 RESID 26 (R): CB 26.620 27.727 -1.107 RESID 27 (K): N 115.887 119.347 -3.460 RESID 27 (K): HA 4.168 4.327 -0.159 RESID 27 (K): CB 33.503 32.374 1.129 RESID 28 (P): HA 5.145 4.932 0.213 RESID 28 (P): CA 61.507 62.494 -0.987 RESID 28 (P): CB 27.787 29.998 -2.211 RESID 29 (I): N 116.657 117.748 -1.091 RESID 29 (I): HA 4.443 5.348 -0.905 RESID 29 (I): CA 60.723 58.946 1.777 RESID 29 (I): CB 38.563 41.512 -2.949 RESID 30 (H): N 118.274 118.608 -0.334 RESID 30 (H): HA 5.152 5.451 -0.299 RESID 30 (H): CA 55.902 54.023 1.879 RESID 30 (H): CB 30.925 34.422 -3.497 RESID 31 (V): N 107.262 115.889 -8.627 RESID 31 (V): HA 5.212 4.933 0.279 RESID 31 (V): CA 57.692 59.373 -1.681 RESID 31 (V): CB 34.153 36.388 -2.235 RESID 32 (V): N 119.900 122.435 -2.535 RESID 32 (V): HA 4.246 4.659 -0.413 RESID 32 (V): CA 62.504 61.803 0.701 RESID 33 (A): N 128.967 130.046 -1.079 RESID 33 (A): HA 4.522 5.270 -0.748 RESID 33 (A): CA 49.594 50.320 -0.726 RESID 33 (A): CB 23.635 22.591 1.044 RESID 34 (A): N 121.236 121.022 0.214 RESID 34 (A): HA 5.207 5.330 -0.123 RESID 34 (A): CA 49.704 50.601 -0.897 RESID 35 (A): N 125.943 122.794 3.149 RESID 35 (A): HA 4.633 4.725 -0.092 RESID 35 (A): CA 50.168 49.958 0.210 RESID 35 (A): CB 20.121 21.666 -1.545 RESID 36 (K): N 121.159 117.667 3.492 RESID 36 (K): HA 4.272 4.129 0.143 RESID 36 (K): CA 58.723 58.576 0.147 RESID 37 (D): N 115.815 117.442 -1.627 RESID 37 (D): HA 4.526 4.720 -0.194 RESID 37 (D): CA 52.534 54.086 -1.552 RESID 37 (D): CB 39.654 41.465 -1.811 RESID 38 (G): N 107.649 107.936 -0.287 RESID 38 (G): CA 45.025 45.982 -0.957 RESID 39 (T): N 110.428 112.744 -2.316 RESID 39 (T): HA 4.265 4.579 -0.314 RESID 39 (T): CA 60.883 60.334 0.549 RESID 39 (T): CB 70.144 70.542 -0.398 RESID 40 (L): N 120.829 125.933 -5.104 RESID 40 (L): HA 5.312 5.126 0.186 RESID 40 (L): CA 53.146 54.486 -1.340 RESID 40 (L): CB 41.870 43.089 -1.219 RESID 41 (H): N 120.175 124.052 -3.877 RESID 41 (H): HA 4.622 5.326 -0.704 RESID 41 (H): CA 54.675 55.072 -0.397 RESID 41 (H): CB 35.374 33.634 1.740 RESID 42 (A): N 125.084 127.859 -2.775 RESID 42 (A): HA 5.530 4.650 0.880 RESID 42 (A): CA 50.934 52.420 -1.486 RESID 42 (A): CB 18.920 19.622 -0.702 RESID 43 (R): N 124.440 121.671 2.769 RESID 43 (R): HA 5.177 4.904 0.273 RESID 43 (R): CA 50.736 52.791 -2.055 RESID 43 (R): CB 35.105 32.960 2.145 RESID 44 (P): HA 4.506 4.127 0.379 RESID 44 (P): CA 61.661 61.946 -0.285 RESID 44 (P): CB 32.437 32.048 0.389 RESID 45 (V): N 119.113 120.250 -1.137 RESID 45 (V): HA 4.195 4.294 -0.099 RESID 45 (V): CA 61.770 61.376 0.394 RESID 45 (V): CB 32.099 33.332 -1.233 RESID 46 (V): N 114.811 119.200 -4.389 RESID 46 (V): HA 4.117 4.364 -0.247 RESID 46 (V): CA 59.689 60.647 -0.958 RESID 46 (V): CB 33.207 33.345 -0.138 RESID 47 (S): N 113.271 112.248 1.023 RESID 47 (S): HA 3.992 4.131 -0.139 RESID 47 (S): CA 56.916 56.431 0.485 RESID 47 (S): CB 65.285 65.668 -0.383 RESID 48 (W): N 120.998 121.564 -0.566 RESID 48 (W): HA 4.518 5.056 -0.538 RESID 48 (W): CA 58.275 55.931 2.344 RESID 48 (W): CB 32.474 32.459 0.015 RESID 49 (F): N 120.098 121.738 -1.640 RESID 49 (F): HA 5.159 5.108 0.051 RESID 49 (F): CA 55.741 56.263 -0.522 RESID 49 (F): CB 40.992 43.525 -2.533 RESID 50 (D): N 127.259 123.452 3.807 RESID 50 (D): HA 4.829 5.065 -0.236 RESID 50 (D): CA 53.464 52.929 0.535 RESID 50 (D): CB 40.713 42.810 -2.097 RESID 51 (Q): N 123.758 122.985 0.773 RESID 51 (Q): HA 4.902 4.546 0.356 RESID 51 (Q): CA 55.613 55.623 -0.010 RESID 52 (G): N 108.682 107.636 1.046 RESID 52 (G): CA 44.063 44.364 -0.301 RESID 53 (T): N 118.925 116.031 2.894 RESID 53 (T): HA 4.734 4.823 -0.089 RESID 53 (T): CA 62.734 63.340 -0.606 RESID 53 (T): CB 67.881 69.591 -1.710 RESID 54 (R): N 125.981 124.440 1.541 RESID 54 (R): HA 4.677 4.891 -0.214 RESID 54 (R): CA 53.580 54.041 -0.461 RESID 54 (R): CB 35.619 34.234 1.385 RESID 55 (D): N 119.621 121.104 -1.483 RESID 55 (D): HA 4.973 5.130 -0.157 RESID 55 (D): CA 54.236 54.646 -0.410 RESID 55 (D): CB 40.704 41.061 -0.357 RESID 56 (V): N 114.565 117.915 -3.350 RESID 56 (V): HA 4.804 4.914 -0.110 RESID 56 (V): CA 58.672 59.435 -0.763 RESID 56 (V): CB 34.813 35.947 -1.134 RESID 57 (I): N 114.855 122.358 -7.503 RESID 57 (I): HA 4.740 5.003 -0.263 RESID 57 (I): CA 58.799 59.255 -0.456 RESID 57 (I): CB 41.197 39.943 1.254 RESID 58 (G): N 107.378 109.044 -1.666 RESID 58 (G): CA 43.036 43.370 -0.334 RESID 59 (L): N 124.061 124.964 -0.903 RESID 59 (L): HA 4.677 4.759 -0.082 RESID 59 (L): CA 52.282 53.538 -1.256 RESID 59 (L): CB 42.668 43.302 -0.634 RESID 60 (R): N 124.178 125.056 -0.878 RESID 60 (R): HA 4.799 4.824 -0.025 RESID 61 (I): N 128.222 127.309 0.913 RESID 61 (I): HA 4.492 4.582 -0.090 RESID 61 (I): CA 58.741 59.878 -1.137 RESID 61 (I): CB 37.622 39.559 -1.937 RESID 62 (A): N 128.005 131.254 -3.249 RESID 62 (A): HA 4.108 3.978 0.130 RESID 62 (A): CA 54.129 53.376 0.753 RESID 62 (A): CB 18.002 18.018 -0.016 RESID 63 (G): CA 44.912 45.604 -0.692 RESID 64 (G): N 107.906 108.379 -0.473 RESID 64 (G): CA 44.751 45.992 -1.241 RESID 65 (A): N 125.759 123.778 1.981 RESID 65 (A): HA 4.394 4.732 -0.338 RESID 65 (A): CA 51.764 51.335 0.429 RESID 65 (A): CB 19.458 21.420 -1.962 RESID 66 (I): N 118.136 119.442 -1.306 RESID 66 (I): HA 4.705 5.067 -0.362 RESID 66 (I): CA 59.670 59.508 0.162 RESID 66 (I): CB 40.415 42.537 -2.122 RESID 67 (L): N 127.715 127.274 0.441 RESID 67 (L): HA 4.728 5.014 -0.286 RESID 67 (L): CA 53.331 53.613 -0.282 RESID 67 (L): CB 44.102 45.864 -1.762 RESID 68 (W): N 129.332 128.273 1.059 RESID 68 (W): HA 5.672 5.470 0.202 RESID 68 (W): CA 54.812 56.068 -1.256 RESID 68 (W): CB 29.742 31.013 -1.271 RESID 69 (A): N 124.233 124.137 0.096 RESID 69 (A): HA 5.243 4.920 0.323 RESID 69 (A): CA 49.203 51.171 -1.968 RESID 69 (A): CB 22.138 23.212 -1.074 RESID 70 (T): N 111.459 110.718 0.741 RESID 70 (T): HA 5.152 4.783 0.369 RESID 70 (T): CA 60.495 60.403 0.092 RESID 70 (T): CB 67.570 68.879 -1.309 RESID 71 (P): HA 4.165 4.564 -0.399 RESID 71 (P): CA 64.390 64.928 -0.538 RESID 72 (D): N 112.234 117.295 -5.061 RESID 72 (D): HA 4.505 4.779 -0.274 RESID 72 (D): CA 52.827 54.257 -1.430 RESID 73 (H): N 125.389 121.416 3.973 RESID 73 (H): HA 3.796 4.823 -1.027 RESID 73 (H): CA 58.310 56.978 1.332 RESID 73 (H): CB 32.385 30.663 1.722 RESID 74 (K): N 127.412 125.504 1.908 RESID 74 (K): HA 4.661 4.537 0.124 RESID 74 (K): CA 56.845 55.847 0.998 RESID 75 (V): N 125.726 124.854 0.872 RESID 75 (V): HA 4.754 4.642 0.112 RESID 75 (V): CA 60.739 61.708 -0.969 RESID 75 (V): CB 35.276 31.677 3.599 RESID 76 (L): N 129.759 130.753 -0.994 RESID 76 (L): HA 3.514 3.752 -0.238 RESID 76 (L): CA 55.222 55.903 -0.681 RESID 76 (L): CB 39.052 41.670 -2.618 RESID 77 (T): N 116.138 121.167 -5.029 RESID 77 (T): HA 5.295 4.789 0.506 RESID 77 (T): CA 59.543 61.083 -1.540 RESID 78 (E): N 119.986 122.442 -2.456 RESID 78 (E): HA 3.558 3.934 -0.376 RESID 78 (E): CA 57.551 58.478 -0.927 RESID 78 (E): CB 28.385 28.691 -0.306 RESID 79 (Y): N 117.251 118.111 -0.860 RESID 79 (Y): HA 4.749 4.560 0.189 RESID 79 (Y): CA 55.553 58.058 -2.505 RESID 79 (Y): CB 37.935 38.995 -1.060 RESID 80 (G): N 106.884 107.253 -0.369 RESID 80 (G): CA 42.757 44.589 -1.832 RESID 81 (W): N 125.593 123.045 2.548 RESID 81 (W): HA 4.884 4.958 -0.074 RESID 81 (W): CA 57.790 57.646 0.144 RESID 81 (W): CB 29.255 30.560 -1.305 RESID 82 (R): N 124.625 122.825 1.800 RESID 82 (R): HA 4.773 5.001 -0.228 RESID 82 (R): CA 53.895 54.085 -0.190 RESID 83 (A): N 125.891 127.347 -1.456 RESID 83 (A): HA 4.293 4.424 -0.131 RESID 83 (A): CA 51.686 52.570 -0.884 RESID 84 (A): N 125.790 125.526 0.264 RESID 84 (A): HA 3.930 4.033 -0.103 RESID 84 (A): CB 17.269 18.503 -1.234 RESID 85 (G): N 102.306 105.204 -2.898 RESID 86 (E): N 117.564 118.076 -0.512 RESID 86 (E): HA 4.414 4.408 0.006 RESID 86 (E): CA 55.233 56.372 -1.139 RESID 86 (E): CB 30.231 29.949 0.282 RESID 87 (L): N 119.746 122.036 -2.290 RESID 87 (L): HA 4.417 4.658 -0.241 RESID 87 (L): CA 54.274 53.554 0.720 RESID 87 (L): CB 41.471 43.639 -2.168 RESID 88 (R): N 120.899 123.570 -2.671 RESID 88 (R): HA 4.627 4.910 -0.283 RESID 88 (R): CA 52.594 53.848 -1.254 RESID 89 (K): N 119.795 124.033 -4.238 RESID 89 (K): HA 3.669 4.054 -0.385 RESID 89 (K): CA 57.770 57.929 -0.159 RESID 90 (G): N 115.070 112.590 2.480 RESID 90 (G): CA 44.499 45.350 -0.851 RESID 91 (D): N 121.652 121.367 0.285 RESID 91 (D): HA 4.716 4.768 -0.052 RESID 91 (D): CA 55.866 54.177 1.689 RESID 92 (R): N 117.826 123.490 -5.664 RESID 92 (R): HA 5.241 5.083 0.158 RESID 92 (R): CA 54.976 55.777 -0.801 RESID 92 (R): CB 31.655 31.581 0.074 RESID 93 (V): N 115.034 118.116 -3.082 RESID 93 (V): HA 4.839 4.908 -0.069 RESID 93 (V): CA 58.222 59.131 -0.909 RESID 94 (A): N 126.192 124.457 1.735 RESID 94 (A): HA 4.271 4.083 0.188 RESID 94 (A): CA 50.975 51.556 -0.581 RESID 94 (A): CB 18.748 18.765 -0.017 RESID 95 (V): N 115.179 116.336 -1.157 RESID 95 (V): HA 5.317 4.917 0.400 RESID 95 (V): CA 57.154 58.751 -1.597 RESID 95 (V): CB 35.186 35.524 -0.338 RESID 96 (R): N 119.288 122.512 -3.224 RESID 96 (R): HA 4.230 4.835 -0.605 RESID 96 (R): CA 53.613 54.617 -1.004 RESID 96 (R): CB 31.697 32.156 -0.459 RESID 97 (D): N 131.180 125.876 5.304 RESID 97 (D): HA 4.415 4.819 -0.404 RESID 97 (D): CA 53.887 52.984 0.903 RESID 97 (D): CB 42.723 42.204 0.519 RESID 98 (V): N 126.152 125.597 0.555 RESID 98 (V): HA 3.489 3.737 -0.248 RESID 98 (V): CA 64.431 66.034 -1.603 RESID 98 (V): CB 31.047 31.311 -0.264 RESID 99 (E): N 118.883 120.761 -1.878 RESID 99 (E): HA 4.127 4.059 0.068 RESID 99 (E): CA 58.178 58.983 -0.805 RESID 99 (E): CB 29.591 29.998 -0.407 RESID 100 (T): N 106.301 107.849 -1.548 RESID 100 (T): HA 4.316 4.387 -0.071 RESID 100 (T): CA 61.407 62.250 -0.843 RESID 100 (T): CB 70.856 70.529 0.327 RESID 101 (G): N 111.204 111.892 -0.688 RESID 101 (G): CA 45.284 45.519 -0.235 RESID 102 (E): N 118.458 120.275 -1.817 RESID 102 (E): HA 4.301 4.494 -0.193 RESID 102 (E): CA 55.160 55.890 -0.730 RESID 102 (E): CB 31.769 31.051 0.718 RESID 103 (L): N 121.701 120.143 1.558 RESID 103 (L): HA 4.716 4.863 -0.147 RESID 103 (L): CA 54.930 53.649 1.281 RESID 103 (L): CB 42.346 43.150 -0.804 RESID 104 (R): N 127.157 119.533 7.624 RESID 104 (R): HA 4.403 4.913 -0.510 RESID 104 (R): CA 53.201 53.715 -0.514 RESID 104 (R): CB 32.989 34.489 -1.500 RESID 105 (Y): N 116.202 117.963 -1.761 RESID 105 (Y): HA 5.490 5.636 -0.146 RESID 105 (Y): CA 56.831 56.539 0.292 RESID 105 (Y): CB 40.116 41.682 -1.566 RESID 106 (S): N 118.250 115.552 2.698 RESID 106 (S): HA 4.807 5.106 -0.299 RESID 106 (S): CA 55.888 57.517 -1.629 RESID 106 (S): CB 66.301 66.863 -0.562 RESID 107 (V): N 122.160 122.828 -0.668 RESID 107 (V): HA 4.423 4.511 -0.088 RESID 107 (V): CA 61.369 61.142 0.227 RESID 107 (V): CB 33.633 33.390 0.243 RESID 108 (I): N 123.427 127.158 -3.731 RESID 108 (I): HA 4.100 4.274 -0.174 RESID 108 (I): CA 61.321 61.059 0.262 RESID 108 (I): CB 37.408 38.539 -1.131 RESID 109 (R): N 130.207 125.872 4.335 RESID 109 (R): HA 4.254 4.478 -0.224 RESID 109 (R): CA 55.904 57.152 -1.248 RESID 110 (E): N 116.804 117.652 -0.848 RESID 110 (E): HA 4.274 4.641 -0.367 RESID 110 (E): CA 55.889 56.225 -0.336 RESID 110 (E): CB 33.186 33.583 -0.397 RESID 111 (V): N 125.709 126.946 -1.237 RESID 111 (V): HA 4.709 4.571 0.138 RESID 111 (V): CA 60.903 61.636 -0.733 RESID 111 (V): CB 31.927 33.076 -1.149 RESID 112 (L): N 132.638 128.313 4.325 RESID 112 (L): HA 4.741 4.774 -0.033 RESID 112 (L): CA 52.655 52.382 0.273 RESID 112 (L): CB 40.998 41.792 -0.794 RESID 113 (P): HA 4.532 4.610 -0.078 RESID 113 (P): CA 61.916 62.220 -0.304 RESID 113 (P): CB 32.608 32.793 -0.185 RESID 114 (T): N 112.542 112.476 0.066 RESID 114 (T): HA 4.973 4.714 0.259 RESID 114 (T): CA 61.865 61.466 0.399 RESID 114 (T): CB 69.345 70.307 -0.962 RESID 115 (R): N 123.213 120.326 2.887 RESID 115 (R): HA 4.694 5.010 -0.316 RESID 115 (R): CA 54.302 54.481 -0.179 RESID 115 (R): CB 32.684 33.934 -1.250 RESID 116 (R): N 119.004 122.508 -3.504 RESID 116 (R): HA 4.879 4.565 0.314 RESID 116 (R): CA 54.554 56.545 -1.991 RESID 116 (R): CB 30.285 30.547 -0.262 RESID 117 (A): N 124.834 124.571 0.263 RESID 117 (A): HA 4.599 4.775 -0.176 RESID 117 (A): CA 50.434 51.022 -0.588 RESID 117 (A): CB 23.139 22.826 0.313 RESID 118 (R): N 120.885 119.154 1.731 RESID 118 (R): HA 3.925 4.486 -0.561 RESID 118 (R): CA 57.559 56.262 1.297 RESID 118 (R): CB 30.409 31.137 -0.728 RESID 119 (T): N 111.492 113.137 -1.645 RESID 119 (T): HA 5.309 5.461 -0.152 RESID 119 (T): CA 60.071 59.361 0.710 RESID 119 (T): CB 72.737 71.684 1.053 RESID 120 (F): N 113.949 120.040 -6.091 RESID 120 (F): HA 5.311 5.362 -0.051 RESID 120 (F): CA 57.898 56.209 1.689 RESID 120 (F): CB 46.203 43.514 2.689 RESID 121 (D): N 118.841 119.450 -0.609 RESID 121 (D): HA 5.352 5.417 -0.065 RESID 121 (D): CA 55.227 52.852 2.375 RESID 121 (D): CB 47.673 44.964 2.709 RESID 122 (L): N 118.637 122.434 -3.797 RESID 122 (L): HA 4.809 5.091 -0.282 RESID 122 (L): CB 45.915 46.122 -0.207 RESID 123 (E): N 118.694 121.666 -2.972 RESID 123 (E): HA 4.515 4.937 -0.422 RESID 123 (E): CA 54.697 55.192 -0.495 RESID 124 (V): N 129.259 126.805 2.454 RESID 124 (V): HA 4.065 4.199 -0.134 RESID 124 (V): CA 61.193 61.880 -0.687 RESID 124 (V): CB 33.607 32.329 1.278 RESID 125 (E): N 128.432 127.932 0.500 RESID 125 (E): HA 3.672 3.819 -0.147 RESID 125 (E): CA 58.494 58.114 0.380 RESID 125 (E): CB 30.552 29.356 1.196 RESID 126 (E): N 120.993 121.088 -0.095 RESID 126 (E): HA 3.570 3.685 -0.115 RESID 126 (E): CA 61.229 59.010 2.219 RESID 126 (E): CB 29.621 28.029 1.592 RESID 127 (L): N 120.945 119.730 1.215 RESID 127 (L): HA 4.205 4.408 -0.203 RESID 127 (L): CA 55.681 53.729 1.952 RESID 128 (H): HA 4.584 4.724 -0.140 RESID 128 (H): CA 54.566 56.122 -1.556 RESID 128 (H): CB 26.062 29.125 -3.063 RESID 129 (T): N 105.639 114.527 -8.888 RESID 129 (T): HA 4.899 5.014 -0.115 RESID 129 (T): CA 58.380 61.067 -2.687 RESID 129 (T): CB 72.980 71.064 1.916 RESID 130 (L): N 111.598 120.235 -8.637 RESID 130 (L): HA 5.537 5.293 0.244 RESID 130 (L): CA 54.683 53.787 0.896 RESID 130 (L): CB 44.277 45.375 -1.098 RESID 131 (V): N 119.670 120.864 -1.194 RESID 131 (V): HA 4.830 4.677 0.153 RESID 131 (V): CA 61.285 60.777 0.508 RESID 131 (V): CB 30.272 33.042 -2.770 RESID 132 (A): N 134.824 129.873 4.951 RESID 132 (A): HA 4.931 4.900 0.031 RESID 132 (A): CA 49.999 50.674 -0.675 RESID 132 (A): CB 21.422 21.511 -0.089 RESID 133 (E): N 118.979 124.785 -5.806 RESID 133 (E): HA 3.826 4.065 -0.239 RESID 133 (E): CA 57.065 57.693 -0.628 RESID 133 (E): CB 26.406 28.300 -1.894 RESID 134 (G): N 100.017 104.417 -4.400 RESID 134 (G): CA 45.352 45.526 -0.174 RESID 135 (V): N 122.381 121.729 0.652 RESID 135 (V): HA 4.560 4.232 0.328 RESID 135 (V): CA 60.885 61.866 -0.981 RESID 135 (V): CB 32.542 32.942 -0.400 RESID 136 (V): N 126.302 126.406 -0.104 RESID 136 (V): HA 4.254 4.927 -0.673 RESID 136 (V): CA 63.608 61.590 2.018 RESID 136 (V): CB 30.519 32.829 -2.310 RESID 137 (V): N 118.757 120.940 -2.183 RESID 137 (V): HA 5.743 5.195 0.548 RESID 137 (V): CA 58.252 59.964 -1.712 RESID 137 (V): CB 36.378 35.831 0.547 RESID 138 (H): N 120.902 120.580 0.322 RESID 138 (H): HA 4.434 4.459 -0.025 RESID 138 (H): CA 56.439 55.980 0.459 RESID 138 (H): CB 30.583 30.288 0.295 N HA C CA CB H RESID 2 (L): 9999.999 -0.050 9999.999 -0.128 -0.600 9999.999 RESID 3 (A): 9999.999 -0.071 9999.999 1.001 1.382 9999.999 RESID 4 (E): 9999.999 -0.329 9999.999 -0.227 1.779 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.013 9999.999 9999.999 RESID 6 (T): 9999.999 0.069 9999.999 1.356 -0.443 9999.999 RESID 7 (R): 9999.999 0.197 9999.999 -0.327 9999.999 9999.999 RESID 8 (I): 9999.999 -0.136 9999.999 -1.237 -0.134 9999.999 RESID 9 (F): 9999.999 0.158 9999.999 -0.827 0.643 9999.999 RESID 10 (D): 9999.999 0.248 9999.999 -0.049 1.026 9999.999 RESID 11 (P): 9999.999 -0.556 9999.999 -2.936 -1.098 9999.999 RESID 12 (V): 9999.999 -0.064 9999.999 -1.056 9999.999 9999.999 RESID 13 (T): 9999.999 -0.024 9999.999 -1.810 -0.849 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 0.135 9999.999 9999.999 RESID 15 (T): 9999.999 -0.207 9999.999 0.592 -1.221 9999.999 RESID 16 (T): 9999.999 0.553 9999.999 -0.433 0.427 9999.999 RESID 17 (H): 9999.999 -0.583 9999.999 0.335 2.629 9999.999 RESID 18 (R): 9999.999 0.234 9999.999 -0.646 -1.803 9999.999 RESID 19 (I): 9999.999 -0.123 9999.999 2.108 0.250 9999.999 RESID 20 (E): 9999.999 -0.442 9999.999 -0.911 0.007 9999.999 RESID 21 (D): 9999.999 0.013 9999.999 -0.900 -0.937 9999.999 RESID 22 (V): 9999.999 -0.203 9999.999 -0.689 -0.198 9999.999 RESID 23 (V): 9999.999 0.179 9999.999 -0.087 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.085 9999.999 9999.999 RESID 26 (R): 9999.999 -1.453 9999.999 -1.207 -1.107 9999.999 RESID 27 (K): 9999.999 -0.159 9999.999 9999.999 1.129 9999.999 RESID 28 (P): 9999.999 0.213 9999.999 -0.987 -2.211 9999.999 RESID 29 (I): 9999.999 -0.905 9999.999 1.777 -2.949 9999.999 RESID 30 (H): 9999.999 -0.299 9999.999 1.879 -3.497 9999.999 RESID 31 (V): 9999.999 0.279 9999.999 -1.681 -2.235 9999.999 RESID 32 (V): 9999.999 -0.413 9999.999 0.701 9999.999 9999.999 RESID 33 (A): 9999.999 -0.748 9999.999 -0.726 1.044 9999.999 RESID 34 (A): 9999.999 -0.123 9999.999 -0.897 9999.999 9999.999 RESID 35 (A): 9999.999 -0.092 9999.999 0.210 -1.545 9999.999 RESID 36 (K): 9999.999 0.143 9999.999 0.147 9999.999 9999.999 RESID 37 (D): 9999.999 -0.194 9999.999 -1.552 -1.811 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.957 9999.999 9999.999 RESID 39 (T): 9999.999 -0.314 9999.999 0.549 -0.398 9999.999 RESID 40 (L): 9999.999 0.186 9999.999 -1.340 -1.219 9999.999 RESID 41 (H): 9999.999 -0.704 9999.999 -0.397 1.740 9999.999 RESID 42 (A): 9999.999 0.880 9999.999 -1.486 -0.702 9999.999 RESID 43 (R): 9999.999 0.273 9999.999 -2.055 2.145 9999.999 RESID 44 (P): 9999.999 0.379 9999.999 -0.285 0.389 9999.999 RESID 45 (V): 9999.999 -0.099 9999.999 0.394 -1.233 9999.999 RESID 46 (V): 9999.999 -0.247 9999.999 -0.958 -0.138 9999.999 RESID 47 (S): 9999.999 -0.139 9999.999 0.485 -0.383 9999.999 RESID 48 (W): 9999.999 -0.538 9999.999 2.344 0.015 9999.999 RESID 49 (F): 9999.999 0.051 9999.999 -0.522 -2.533 9999.999 RESID 50 (D): 9999.999 -0.236 9999.999 0.535 -2.097 9999.999 RESID 51 (Q): 9999.999 0.356 9999.999 -0.010 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.301 9999.999 9999.999 RESID 53 (T): 9999.999 -0.089 9999.999 -0.606 -1.710 9999.999 RESID 54 (R): 9999.999 -0.214 9999.999 -0.461 1.385 9999.999 RESID 55 (D): 9999.999 -0.157 9999.999 -0.410 -0.357 9999.999 RESID 56 (V): 9999.999 -0.110 9999.999 -0.763 -1.134 9999.999 RESID 57 (I): 9999.999 -0.263 9999.999 -0.456 1.254 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.334 9999.999 9999.999 RESID 59 (L): 9999.999 -0.082 9999.999 -1.256 -0.634 9999.999 RESID 60 (R): 9999.999 -0.025 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 -0.090 9999.999 -1.137 -1.937 9999.999 RESID 62 (A): 9999.999 0.130 9999.999 0.753 -0.016 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.692 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.241 9999.999 9999.999 RESID 65 (A): 9999.999 -0.338 9999.999 0.429 -1.962 9999.999 RESID 66 (I): 9999.999 -0.362 9999.999 0.162 -2.122 9999.999 RESID 67 (L): 9999.999 -0.286 9999.999 -0.282 -1.762 9999.999 RESID 68 (W): 9999.999 0.202 9999.999 -1.256 -1.271 9999.999 RESID 69 (A): 9999.999 0.323 9999.999 -1.968 -1.074 9999.999 RESID 70 (T): 9999.999 0.369 9999.999 0.092 -1.309 9999.999 RESID 71 (P): 9999.999 -0.399 9999.999 -0.538 9999.999 9999.999 RESID 72 (D): 9999.999 -0.274 9999.999 -1.430 9999.999 9999.999 RESID 73 (H): 9999.999 -1.027 9999.999 1.332 1.722 9999.999 RESID 74 (K): 9999.999 0.124 9999.999 0.998 9999.999 9999.999 RESID 75 (V): 9999.999 0.112 9999.999 -0.969 3.599 9999.999 RESID 76 (L): 9999.999 -0.238 9999.999 -0.681 -2.618 9999.999 RESID 77 (T): 9999.999 0.506 9999.999 -1.540 9999.999 9999.999 RESID 78 (E): 9999.999 -0.376 9999.999 -0.927 -0.306 9999.999 RESID 79 (Y): 9999.999 0.189 9999.999 -2.505 -1.060 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.832 9999.999 9999.999 RESID 81 (W): 9999.999 -0.074 9999.999 0.144 -1.305 9999.999 RESID 82 (R): 9999.999 -0.228 9999.999 -0.190 9999.999 9999.999 RESID 83 (A): 9999.999 -0.131 9999.999 -0.884 9999.999 9999.999 RESID 84 (A): 9999.999 -0.103 9999.999 9999.999 -1.234 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 0.006 9999.999 -1.139 0.282 9999.999 RESID 87 (L): 9999.999 -0.241 9999.999 0.720 -2.168 9999.999 RESID 88 (R): 9999.999 -0.283 9999.999 -1.254 9999.999 9999.999 RESID 89 (K): 9999.999 -0.385 9999.999 -0.159 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.851 9999.999 9999.999 RESID 91 (D): 9999.999 -0.052 9999.999 1.689 9999.999 9999.999 RESID 92 (R): 9999.999 0.158 9999.999 -0.801 0.074 9999.999 RESID 93 (V): 9999.999 -0.069 9999.999 -0.909 9999.999 9999.999 RESID 94 (A): 9999.999 0.188 9999.999 -0.581 -0.017 9999.999 RESID 95 (V): 9999.999 0.400 9999.999 -1.597 -0.338 9999.999 RESID 96 (R): 9999.999 -0.605 9999.999 -1.004 -0.459 9999.999 RESID 97 (D): 9999.999 -0.404 9999.999 0.903 0.519 9999.999 RESID 98 (V): 9999.999 -0.248 9999.999 -1.603 -0.264 9999.999 RESID 99 (E): 9999.999 0.068 9999.999 -0.805 -0.407 9999.999 RESID 100 (T): 9999.999 -0.071 9999.999 -0.843 0.327 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.235 9999.999 9999.999 RESID 102 (E): 9999.999 -0.193 9999.999 -0.730 0.718 9999.999 RESID 103 (L): 9999.999 -0.147 9999.999 1.281 -0.804 9999.999 RESID 104 (R): 9999.999 -0.510 9999.999 -0.514 -1.500 9999.999 RESID 105 (Y): 9999.999 -0.146 9999.999 0.292 -1.566 9999.999 RESID 106 (S): 9999.999 -0.299 9999.999 -1.629 -0.562 9999.999 RESID 107 (V): 9999.999 -0.088 9999.999 0.227 0.243 9999.999 RESID 108 (I): 9999.999 -0.174 9999.999 0.262 -1.131 9999.999 RESID 109 (R): 9999.999 -0.224 9999.999 -1.248 9999.999 9999.999 RESID 110 (E): 9999.999 -0.367 9999.999 -0.336 -0.397 9999.999 RESID 111 (V): 9999.999 0.138 9999.999 -0.733 -1.149 9999.999 RESID 112 (L): 9999.999 -0.033 9999.999 0.273 -0.794 9999.999 RESID 113 (P): 9999.999 -0.078 9999.999 -0.304 -0.185 9999.999 RESID 114 (T): 9999.999 0.259 9999.999 0.399 -0.962 9999.999 RESID 115 (R): 9999.999 -0.316 9999.999 -0.179 -1.250 9999.999 RESID 116 (R): 9999.999 0.314 9999.999 -1.991 -0.262 9999.999 RESID 117 (A): 9999.999 -0.176 9999.999 -0.588 0.313 9999.999 RESID 118 (R): 9999.999 -0.561 9999.999 1.297 -0.728 9999.999 RESID 119 (T): 9999.999 -0.152 9999.999 0.710 1.053 9999.999 RESID 120 (F): 9999.999 -0.051 9999.999 1.689 2.689 9999.999 RESID 121 (D): 9999.999 -0.065 9999.999 2.375 2.709 9999.999 RESID 122 (L): 9999.999 -0.282 9999.999 9999.999 -0.207 9999.999 RESID 123 (E): 9999.999 -0.422 9999.999 -0.495 9999.999 9999.999 RESID 124 (V): 9999.999 -0.134 9999.999 -0.687 1.278 9999.999 RESID 125 (E): 9999.999 -0.147 9999.999 0.380 1.196 9999.999 RESID 126 (E): 9999.999 -0.115 9999.999 2.219 1.592 9999.999 RESID 127 (L): 9999.999 -0.203 9999.999 1.952 9999.999 9999.999 RESID 128 (H): 9999.999 -0.140 9999.999 -1.556 -3.063 9999.999 RESID 129 (T): 9999.999 -0.115 9999.999 -2.687 1.916 9999.999 RESID 130 (L): 9999.999 0.244 9999.999 0.896 -1.098 9999.999 RESID 131 (V): 9999.999 0.153 9999.999 0.508 -2.770 9999.999 RESID 132 (A): 9999.999 0.031 9999.999 -0.675 -0.089 9999.999 RESID 133 (E): 9999.999 -0.239 9999.999 -0.628 -1.894 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.174 9999.999 9999.999 RESID 135 (V): 9999.999 0.328 9999.999 -0.981 -0.400 9999.999 RESID 136 (V): 9999.999 -0.673 9999.999 2.018 -2.310 9999.999 RESID 137 (V): 9999.999 0.548 9999.999 -1.712 0.547 9999.999 RESID 138 (H): 9999.999 -0.025 9999.999 0.459 0.295 9999.999 RMS(OBS, PRED) for N (n=130): 3.38886 ppm Std.dev. of prediction error for HA: 0.352408 ppm Average of prediction error for HA: 0.104159 (> 3*0.352408/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.367578 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.07407 ppm Average of prediction error for CA: 0.325949 (> 3*1.07407/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.1228 ppm RMS(OBS, PRED) for CB (n=102): 1.44459 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 4: Atom Original SPARTA Difference RESID 2 (L): N 122.945 123.064 -0.119 RESID 2 (L): HA 5.005 4.915 0.090 RESID 2 (L): CA 53.355 53.567 -0.212 RESID 2 (L): CB 43.858 44.024 -0.166 RESID 3 (A): N 121.232 126.980 -5.748 RESID 3 (A): HA 4.730 4.634 0.096 RESID 3 (A): CA 52.302 51.478 0.824 RESID 3 (A): CB 21.769 20.011 1.758 RESID 4 (E): N 121.283 121.863 -0.580 RESID 4 (E): HA 4.074 4.108 -0.034 RESID 4 (E): CA 57.136 58.523 -1.387 RESID 4 (E): CB 31.847 29.530 2.317 RESID 5 (G): N 119.858 115.110 4.748 RESID 5 (G): CA 44.157 45.178 -1.021 RESID 6 (T): N 117.099 116.796 0.303 RESID 6 (T): HA 4.301 4.236 0.065 RESID 6 (T): CA 65.228 63.838 1.390 RESID 6 (T): CB 68.654 69.053 -0.399 RESID 7 (R): N 130.107 127.387 2.720 RESID 7 (R): HA 4.878 4.691 0.187 RESID 7 (R): CA 55.868 56.114 -0.246 RESID 8 (I): N 123.872 122.524 1.348 RESID 8 (I): HA 4.531 4.684 -0.153 RESID 8 (I): CA 59.240 60.497 -1.257 RESID 8 (I): CB 40.450 40.598 -0.148 RESID 9 (F): N 129.317 129.569 -0.252 RESID 9 (F): HA 4.832 4.954 -0.122 RESID 9 (F): CA 56.960 57.839 -0.879 RESID 9 (F): CB 40.542 40.014 0.528 RESID 10 (D): N 128.073 128.070 0.003 RESID 10 (D): HA 5.529 5.118 0.411 RESID 10 (D): CA 49.160 50.412 -1.252 RESID 10 (D): CB 43.037 42.896 0.141 RESID 11 (P): HA 3.974 4.641 -0.667 RESID 11 (P): CA 62.348 64.841 -2.493 RESID 11 (P): CB 30.977 32.297 -1.320 RESID 12 (V): N 124.105 116.542 7.563 RESID 12 (V): HA 3.591 3.747 -0.156 RESID 12 (V): CA 64.849 65.457 -0.608 RESID 13 (T): N 107.133 114.134 -7.001 RESID 13 (T): HA 4.228 4.169 0.059 RESID 13 (T): CA 60.944 63.892 -2.948 RESID 13 (T): CB 69.447 69.243 0.204 RESID 14 (G): N 112.897 109.205 3.692 RESID 14 (G): CA 45.650 45.657 -0.007 RESID 15 (T): N 117.286 114.730 2.556 RESID 15 (T): HA 4.276 4.511 -0.235 RESID 15 (T): CA 61.382 59.042 2.340 RESID 15 (T): CB 70.037 70.694 -0.657 RESID 16 (T): N 120.518 117.919 2.599 RESID 16 (T): HA 4.911 4.628 0.283 RESID 16 (T): CA 62.321 61.803 0.518 RESID 16 (T): CB 69.184 69.353 -0.169 RESID 17 (H): N 127.011 126.036 0.975 RESID 17 (H): HA 4.586 5.124 -0.538 RESID 17 (H): CA 54.406 54.417 -0.011 RESID 17 (H): CB 35.299 32.262 3.037 RESID 18 (R): N 120.890 124.286 -3.396 RESID 18 (R): HA 4.679 4.664 0.015 RESID 18 (R): CA 54.802 55.211 -0.409 RESID 18 (R): CB 29.657 31.892 -2.235 RESID 19 (I): N 125.005 128.177 -3.172 RESID 19 (I): HA 3.696 3.865 -0.169 RESID 19 (I): CA 66.021 64.064 1.957 RESID 19 (I): CB 37.936 37.830 0.106 RESID 20 (E): N 123.813 119.516 4.297 RESID 20 (E): HA 2.787 3.631 -0.844 RESID 20 (E): CA 57.675 58.847 -1.172 RESID 20 (E): CB 28.945 29.076 -0.131 RESID 21 (D): N 123.330 120.746 2.584 RESID 21 (D): HA 4.489 4.343 0.146 RESID 21 (D): CA 55.734 56.626 -0.892 RESID 21 (D): CB 40.038 40.778 -0.740 RESID 22 (V): N 121.407 119.588 1.819 RESID 22 (V): HA 3.303 3.490 -0.187 RESID 22 (V): CA 65.768 66.485 -0.717 RESID 22 (V): CB 31.327 31.414 -0.087 RESID 23 (V): N 116.800 120.383 -3.583 RESID 23 (V): HA 3.928 3.672 0.256 RESID 23 (V): CA 66.310 66.301 0.009 RESID 24 (G): N 120.577 108.259 12.318 RESID 25 (G): N 103.034 108.197 -5.163 RESID 25 (G): CA 43.755 44.717 -0.962 RESID 26 (R): N 122.306 115.109 7.197 RESID 26 (R): HA 1.544 2.712 -1.168 RESID 26 (R): CA 55.119 56.096 -0.977 RESID 26 (R): CB 26.620 27.966 -1.346 RESID 27 (K): N 115.887 118.969 -3.082 RESID 27 (K): HA 4.168 4.494 -0.326 RESID 27 (K): CB 33.503 32.321 1.182 RESID 28 (P): HA 5.145 4.705 0.440 RESID 28 (P): CA 61.507 63.561 -2.054 RESID 28 (P): CB 27.787 31.825 -4.038 RESID 29 (I): N 116.657 120.006 -3.349 RESID 29 (I): HA 4.443 4.320 0.123 RESID 29 (I): CA 60.723 62.126 -1.403 RESID 29 (I): CB 38.563 38.439 0.124 RESID 30 (H): N 118.274 120.452 -2.178 RESID 30 (H): HA 5.152 5.300 -0.148 RESID 30 (H): CA 55.902 53.995 1.907 RESID 30 (H): CB 30.925 34.247 -3.322 RESID 31 (V): N 107.262 115.805 -8.543 RESID 31 (V): HA 5.212 4.944 0.268 RESID 31 (V): CA 57.692 59.290 -1.598 RESID 31 (V): CB 34.153 36.371 -2.218 RESID 32 (V): N 119.900 122.763 -2.863 RESID 32 (V): HA 4.246 4.532 -0.286 RESID 32 (V): CA 62.504 62.356 0.148 RESID 33 (A): N 128.967 130.390 -1.423 RESID 33 (A): HA 4.522 5.315 -0.793 RESID 33 (A): CA 49.594 50.508 -0.914 RESID 33 (A): CB 23.635 22.564 1.071 RESID 34 (A): N 121.236 120.693 0.543 RESID 34 (A): HA 5.207 5.322 -0.115 RESID 34 (A): CA 49.704 50.666 -0.962 RESID 35 (A): N 125.943 122.963 2.980 RESID 35 (A): HA 4.633 4.771 -0.138 RESID 35 (A): CA 50.168 49.991 0.177 RESID 35 (A): CB 20.121 21.729 -1.608 RESID 36 (K): N 121.159 117.869 3.290 RESID 36 (K): HA 4.272 4.149 0.123 RESID 36 (K): CA 58.723 58.589 0.134 RESID 37 (D): N 115.815 117.204 -1.389 RESID 37 (D): HA 4.526 4.666 -0.140 RESID 37 (D): CA 52.534 54.129 -1.595 RESID 37 (D): CB 39.654 41.449 -1.795 RESID 38 (G): N 107.649 107.527 0.122 RESID 38 (G): CA 45.025 45.769 -0.744 RESID 39 (T): N 110.428 113.183 -2.755 RESID 39 (T): HA 4.265 4.299 -0.034 RESID 39 (T): CA 60.883 60.749 0.134 RESID 39 (T): CB 70.144 70.242 -0.098 RESID 40 (L): N 120.829 125.713 -4.884 RESID 40 (L): HA 5.312 4.969 0.343 RESID 40 (L): CA 53.146 54.248 -1.102 RESID 40 (L): CB 41.870 43.013 -1.143 RESID 41 (H): N 120.175 120.739 -0.564 RESID 41 (H): HA 4.622 5.012 -0.390 RESID 41 (H): CA 54.675 54.828 -0.153 RESID 41 (H): CB 35.374 33.530 1.844 RESID 42 (A): N 125.084 125.814 -0.730 RESID 42 (A): HA 5.530 4.507 1.023 RESID 42 (A): CA 50.934 52.341 -1.407 RESID 42 (A): CB 18.920 19.595 -0.675 RESID 43 (R): N 124.440 121.871 2.569 RESID 43 (R): HA 5.177 4.927 0.250 RESID 43 (R): CA 50.736 52.741 -2.005 RESID 43 (R): CB 35.105 33.087 2.018 RESID 44 (P): HA 4.506 3.931 0.575 RESID 44 (P): CA 61.661 62.017 -0.356 RESID 44 (P): CB 32.437 32.179 0.258 RESID 45 (V): N 119.113 121.103 -1.990 RESID 45 (V): HA 4.195 4.235 -0.040 RESID 45 (V): CA 61.770 61.512 0.258 RESID 45 (V): CB 32.099 32.885 -0.786 RESID 46 (V): N 114.811 119.560 -4.749 RESID 46 (V): HA 4.117 4.358 -0.241 RESID 46 (V): CA 59.689 60.677 -0.988 RESID 46 (V): CB 33.207 33.220 -0.013 RESID 47 (S): N 113.271 114.155 -0.884 RESID 47 (S): HA 3.992 3.979 0.013 RESID 47 (S): CA 56.916 56.614 0.302 RESID 47 (S): CB 65.285 66.352 -1.067 RESID 48 (W): N 120.998 122.797 -1.799 RESID 48 (W): HA 4.518 5.112 -0.594 RESID 48 (W): CA 58.275 56.031 2.244 RESID 48 (W): CB 32.474 32.961 -0.487 RESID 49 (F): N 120.098 121.256 -1.158 RESID 49 (F): HA 5.159 5.087 0.072 RESID 49 (F): CA 55.741 56.266 -0.525 RESID 49 (F): CB 40.992 43.326 -2.334 RESID 50 (D): N 127.259 121.718 5.541 RESID 50 (D): HA 4.829 5.110 -0.281 RESID 50 (D): CA 53.464 53.737 -0.273 RESID 50 (D): CB 40.713 41.515 -0.802 RESID 51 (Q): N 123.758 121.498 2.260 RESID 51 (Q): HA 4.902 4.568 0.334 RESID 51 (Q): CA 55.613 55.671 -0.058 RESID 52 (G): N 108.682 107.648 1.034 RESID 52 (G): CA 44.063 44.465 -0.402 RESID 53 (T): N 118.925 115.998 2.927 RESID 53 (T): HA 4.734 4.672 0.062 RESID 53 (T): CA 62.734 63.288 -0.554 RESID 53 (T): CB 67.881 69.485 -1.604 RESID 54 (R): N 125.981 124.444 1.537 RESID 54 (R): HA 4.677 4.897 -0.220 RESID 54 (R): CA 53.580 54.044 -0.464 RESID 54 (R): CB 35.619 34.375 1.244 RESID 55 (D): N 119.621 120.903 -1.282 RESID 55 (D): HA 4.973 5.453 -0.480 RESID 55 (D): CA 54.236 54.360 -0.124 RESID 55 (D): CB 40.704 41.603 -0.899 RESID 56 (V): N 114.565 118.403 -3.838 RESID 56 (V): HA 4.804 4.980 -0.176 RESID 56 (V): CA 58.672 59.126 -0.454 RESID 56 (V): CB 34.813 35.814 -1.001 RESID 57 (I): N 114.855 120.657 -5.802 RESID 57 (I): HA 4.740 5.028 -0.288 RESID 57 (I): CA 58.799 59.470 -0.671 RESID 57 (I): CB 41.197 40.122 1.075 RESID 58 (G): N 107.378 109.242 -1.864 RESID 58 (G): CA 43.036 43.240 -0.204 RESID 59 (L): N 124.061 124.453 -0.392 RESID 59 (L): HA 4.677 4.718 -0.041 RESID 59 (L): CA 52.282 53.923 -1.641 RESID 59 (L): CB 42.668 43.615 -0.947 RESID 60 (R): N 124.178 125.188 -1.010 RESID 60 (R): HA 4.799 4.761 0.038 RESID 61 (I): N 128.222 127.462 0.760 RESID 61 (I): HA 4.492 4.544 -0.052 RESID 61 (I): CA 58.741 59.792 -1.051 RESID 61 (I): CB 37.622 39.671 -2.049 RESID 62 (A): N 128.005 131.200 -3.195 RESID 62 (A): HA 4.108 3.989 0.119 RESID 62 (A): CA 54.129 53.375 0.754 RESID 62 (A): CB 18.002 17.954 0.048 RESID 63 (G): CA 44.912 45.543 -0.631 RESID 64 (G): N 107.906 108.401 -0.495 RESID 64 (G): CA 44.751 46.210 -1.459 RESID 65 (A): N 125.759 123.810 1.949 RESID 65 (A): HA 4.394 4.656 -0.262 RESID 65 (A): CA 51.764 51.344 0.420 RESID 65 (A): CB 19.458 21.307 -1.849 RESID 66 (I): N 118.136 118.545 -0.409 RESID 66 (I): HA 4.705 5.079 -0.374 RESID 66 (I): CA 59.670 59.794 -0.124 RESID 66 (I): CB 40.415 41.970 -1.555 RESID 67 (L): N 127.715 126.179 1.536 RESID 67 (L): HA 4.728 5.003 -0.275 RESID 67 (L): CA 53.331 53.467 -0.136 RESID 67 (L): CB 44.102 45.713 -1.611 RESID 68 (W): N 129.332 128.214 1.118 RESID 68 (W): HA 5.672 5.403 0.269 RESID 68 (W): CA 54.812 56.135 -1.323 RESID 68 (W): CB 29.742 31.257 -1.515 RESID 69 (A): N 124.233 122.822 1.411 RESID 69 (A): HA 5.243 4.895 0.348 RESID 69 (A): CA 49.203 51.180 -1.977 RESID 69 (A): CB 22.138 23.416 -1.278 RESID 70 (T): N 111.459 110.961 0.498 RESID 70 (T): HA 5.152 4.899 0.253 RESID 70 (T): CA 60.495 60.300 0.195 RESID 70 (T): CB 67.570 69.051 -1.481 RESID 71 (P): HA 4.165 4.558 -0.393 RESID 71 (P): CA 64.390 64.879 -0.489 RESID 72 (D): N 112.234 117.312 -5.078 RESID 72 (D): HA 4.505 4.743 -0.238 RESID 72 (D): CA 52.827 54.265 -1.438 RESID 73 (H): N 125.389 121.223 4.166 RESID 73 (H): HA 3.796 4.482 -0.686 RESID 73 (H): CA 58.310 56.764 1.546 RESID 73 (H): CB 32.385 30.416 1.969 RESID 74 (K): N 127.412 125.931 1.481 RESID 74 (K): HA 4.661 4.747 -0.086 RESID 74 (K): CA 56.845 56.265 0.580 RESID 75 (V): N 125.726 119.489 6.237 RESID 75 (V): HA 4.754 5.142 -0.388 RESID 75 (V): CA 60.739 60.494 0.245 RESID 75 (V): CB 35.276 33.771 1.505 RESID 76 (L): N 129.759 127.520 2.239 RESID 76 (L): HA 3.514 4.157 -0.643 RESID 76 (L): CA 55.222 54.114 1.108 RESID 76 (L): CB 39.052 42.370 -3.318 RESID 77 (T): N 116.138 120.966 -4.828 RESID 77 (T): HA 5.295 4.761 0.534 RESID 77 (T): CA 59.543 61.047 -1.504 RESID 78 (E): N 119.986 122.543 -2.557 RESID 78 (E): HA 3.558 3.851 -0.293 RESID 78 (E): CA 57.551 58.454 -0.903 RESID 78 (E): CB 28.385 28.624 -0.239 RESID 79 (Y): N 117.251 118.040 -0.789 RESID 79 (Y): HA 4.749 4.570 0.179 RESID 79 (Y): CA 55.553 58.061 -2.508 RESID 79 (Y): CB 37.935 39.034 -1.099 RESID 80 (G): N 106.884 107.315 -0.431 RESID 80 (G): CA 42.757 44.451 -1.694 RESID 81 (W): N 125.593 123.008 2.585 RESID 81 (W): HA 4.884 5.281 -0.397 RESID 81 (W): CA 57.790 57.247 0.543 RESID 81 (W): CB 29.255 31.013 -1.758 RESID 82 (R): N 124.625 122.014 2.611 RESID 82 (R): HA 4.773 5.039 -0.266 RESID 82 (R): CA 53.895 53.897 -0.002 RESID 83 (A): N 125.891 125.014 0.877 RESID 83 (A): HA 4.293 4.459 -0.166 RESID 83 (A): CA 51.686 52.569 -0.883 RESID 84 (A): N 125.790 126.378 -0.588 RESID 84 (A): HA 3.930 4.040 -0.110 RESID 84 (A): CB 17.269 18.523 -1.254 RESID 85 (G): N 102.306 105.357 -3.051 RESID 86 (E): N 117.564 118.126 -0.562 RESID 86 (E): HA 4.414 4.431 -0.017 RESID 86 (E): CA 55.233 56.348 -1.115 RESID 86 (E): CB 30.231 30.581 -0.350 RESID 87 (L): N 119.746 122.073 -2.327 RESID 87 (L): HA 4.417 4.218 0.199 RESID 87 (L): CA 54.274 55.355 -1.081 RESID 87 (L): CB 41.471 42.230 -0.759 RESID 88 (R): N 120.899 124.475 -3.576 RESID 88 (R): HA 4.627 4.986 -0.359 RESID 88 (R): CA 52.594 54.033 -1.439 RESID 89 (K): N 119.795 125.889 -6.094 RESID 89 (K): HA 3.669 4.052 -0.383 RESID 89 (K): CA 57.770 57.740 0.030 RESID 90 (G): N 115.070 112.437 2.633 RESID 90 (G): CA 44.499 45.399 -0.900 RESID 91 (D): N 121.652 121.726 -0.074 RESID 91 (D): HA 4.716 4.679 0.037 RESID 91 (D): CA 55.866 54.814 1.052 RESID 92 (R): N 117.826 123.402 -5.576 RESID 92 (R): HA 5.241 5.063 0.178 RESID 92 (R): CA 54.976 55.709 -0.733 RESID 92 (R): CB 31.655 31.770 -0.115 RESID 93 (V): N 115.034 118.451 -3.417 RESID 93 (V): HA 4.839 4.905 -0.066 RESID 93 (V): CA 58.222 59.126 -0.904 RESID 94 (A): N 126.192 124.828 1.364 RESID 94 (A): HA 4.271 3.326 0.945 RESID 94 (A): CA 50.975 51.794 -0.819 RESID 94 (A): CB 18.748 18.726 0.022 RESID 95 (V): N 115.179 116.450 -1.271 RESID 95 (V): HA 5.317 4.892 0.425 RESID 95 (V): CA 57.154 58.817 -1.663 RESID 95 (V): CB 35.186 35.564 -0.378 RESID 96 (R): N 119.288 122.424 -3.136 RESID 96 (R): HA 4.230 4.795 -0.565 RESID 96 (R): CA 53.613 54.572 -0.959 RESID 96 (R): CB 31.697 32.422 -0.725 RESID 97 (D): N 131.180 125.937 5.243 RESID 97 (D): HA 4.415 4.808 -0.393 RESID 97 (D): CA 53.887 52.945 0.942 RESID 97 (D): CB 42.723 42.255 0.468 RESID 98 (V): N 126.152 126.353 -0.201 RESID 98 (V): HA 3.489 3.898 -0.409 RESID 98 (V): CA 64.431 64.311 0.120 RESID 98 (V): CB 31.047 31.806 -0.759 RESID 99 (E): N 118.883 121.650 -2.767 RESID 99 (E): HA 4.127 4.065 0.062 RESID 99 (E): CA 58.178 59.018 -0.840 RESID 99 (E): CB 29.591 30.025 -0.434 RESID 100 (T): N 106.301 107.830 -1.529 RESID 100 (T): HA 4.316 4.395 -0.079 RESID 100 (T): CA 61.407 62.174 -0.767 RESID 100 (T): CB 70.856 70.623 0.233 RESID 101 (G): N 111.204 111.854 -0.650 RESID 101 (G): CA 45.284 45.479 -0.195 RESID 102 (E): N 118.458 120.608 -2.150 RESID 102 (E): HA 4.301 4.370 -0.069 RESID 102 (E): CA 55.160 56.231 -1.071 RESID 102 (E): CB 31.769 31.056 0.713 RESID 103 (L): N 121.701 124.396 -2.695 RESID 103 (L): HA 4.716 4.768 -0.052 RESID 103 (L): CA 54.930 54.927 0.003 RESID 103 (L): CB 42.346 42.773 -0.427 RESID 104 (R): N 127.157 125.196 1.961 RESID 104 (R): HA 4.403 4.927 -0.524 RESID 104 (R): CA 53.201 53.691 -0.490 RESID 104 (R): CB 32.989 34.065 -1.076 RESID 105 (Y): N 116.202 117.819 -1.617 RESID 105 (Y): HA 5.490 5.464 0.026 RESID 105 (Y): CA 56.831 56.697 0.134 RESID 105 (Y): CB 40.116 42.699 -2.583 RESID 106 (S): N 118.250 115.112 3.138 RESID 106 (S): HA 4.807 5.131 -0.324 RESID 106 (S): CA 55.888 57.608 -1.720 RESID 106 (S): CB 66.301 66.908 -0.607 RESID 107 (V): N 122.160 121.686 0.474 RESID 107 (V): HA 4.423 4.570 -0.147 RESID 107 (V): CA 61.369 60.995 0.374 RESID 107 (V): CB 33.633 33.285 0.348 RESID 108 (I): N 123.427 125.485 -2.058 RESID 108 (I): HA 4.100 4.141 -0.041 RESID 108 (I): CA 61.321 61.429 -0.108 RESID 108 (I): CB 37.408 37.209 0.199 RESID 109 (R): N 130.207 127.667 2.540 RESID 109 (R): HA 4.254 4.264 -0.010 RESID 109 (R): CA 55.904 57.947 -2.043 RESID 110 (E): N 116.804 117.467 -0.663 RESID 110 (E): HA 4.274 4.629 -0.355 RESID 110 (E): CA 55.889 56.113 -0.224 RESID 110 (E): CB 33.186 33.461 -0.275 RESID 111 (V): N 125.709 125.640 0.069 RESID 111 (V): HA 4.709 4.573 0.136 RESID 111 (V): CA 60.903 60.437 0.466 RESID 111 (V): CB 31.927 33.934 -2.007 RESID 112 (L): N 132.638 129.921 2.717 RESID 112 (L): HA 4.741 4.789 -0.048 RESID 112 (L): CA 52.655 51.976 0.679 RESID 112 (L): CB 40.998 42.011 -1.013 RESID 113 (P): HA 4.532 4.612 -0.080 RESID 113 (P): CA 61.916 62.219 -0.303 RESID 113 (P): CB 32.608 32.687 -0.079 RESID 114 (T): N 112.542 113.341 -0.799 RESID 114 (T): HA 4.973 4.366 0.607 RESID 114 (T): CA 61.865 61.768 0.097 RESID 114 (T): CB 69.345 69.897 -0.552 RESID 115 (R): N 123.213 122.763 0.450 RESID 115 (R): HA 4.694 4.789 -0.095 RESID 115 (R): CA 54.302 54.330 -0.028 RESID 115 (R): CB 32.684 33.182 -0.498 RESID 116 (R): N 119.004 119.660 -0.656 RESID 116 (R): HA 4.879 5.154 -0.275 RESID 116 (R): CA 54.554 54.610 -0.056 RESID 116 (R): CB 30.285 33.728 -3.443 RESID 117 (A): N 124.834 123.148 1.686 RESID 117 (A): HA 4.599 4.737 -0.138 RESID 117 (A): CA 50.434 51.152 -0.718 RESID 117 (A): CB 23.139 22.589 0.550 RESID 118 (R): N 120.885 119.187 1.698 RESID 118 (R): HA 3.925 4.519 -0.594 RESID 118 (R): CA 57.559 56.356 1.203 RESID 118 (R): CB 30.409 31.159 -0.750 RESID 119 (T): N 111.492 112.972 -1.480 RESID 119 (T): HA 5.309 5.333 -0.024 RESID 119 (T): CA 60.071 59.485 0.586 RESID 119 (T): CB 72.737 71.724 1.013 RESID 120 (F): N 113.949 120.026 -6.077 RESID 120 (F): HA 5.311 5.387 -0.076 RESID 120 (F): CA 57.898 56.236 1.662 RESID 120 (F): CB 46.203 43.551 2.652 RESID 121 (D): N 118.841 119.369 -0.528 RESID 121 (D): HA 5.352 5.424 -0.072 RESID 121 (D): CA 55.227 53.037 2.190 RESID 121 (D): CB 47.673 45.302 2.371 RESID 122 (L): N 118.637 121.912 -3.275 RESID 122 (L): HA 4.809 5.062 -0.253 RESID 122 (L): CB 45.915 46.442 -0.527 RESID 123 (E): N 118.694 121.827 -3.133 RESID 123 (E): HA 4.515 4.935 -0.420 RESID 123 (E): CA 54.697 55.152 -0.455 RESID 124 (V): N 129.259 127.568 1.691 RESID 124 (V): HA 4.065 4.061 0.004 RESID 124 (V): CA 61.193 62.372 -1.179 RESID 124 (V): CB 33.607 31.200 2.407 RESID 125 (E): N 128.432 128.024 0.408 RESID 125 (E): HA 3.672 4.079 -0.407 RESID 125 (E): CA 58.494 59.661 -1.167 RESID 125 (E): CB 30.552 29.408 1.144 RESID 126 (E): N 120.993 120.997 -0.004 RESID 126 (E): HA 3.570 4.175 -0.605 RESID 126 (E): CA 61.229 57.050 4.179 RESID 126 (E): CB 29.621 32.775 -3.154 RESID 127 (L): N 120.945 118.790 2.155 RESID 127 (L): HA 4.205 4.179 0.026 RESID 127 (L): CA 55.681 56.163 -0.482 RESID 128 (H): HA 4.584 4.131 0.453 RESID 128 (H): CA 54.566 56.246 -1.680 RESID 128 (H): CB 26.062 27.901 -1.839 RESID 129 (T): N 105.639 111.034 -5.395 RESID 129 (T): HA 4.899 4.823 0.076 RESID 129 (T): CA 58.380 61.209 -2.829 RESID 129 (T): CB 72.980 70.974 2.006 RESID 130 (L): N 111.598 120.852 -9.254 RESID 130 (L): HA 5.537 5.300 0.237 RESID 130 (L): CA 54.683 53.753 0.930 RESID 130 (L): CB 44.277 45.539 -1.262 RESID 131 (V): N 119.670 120.887 -1.217 RESID 131 (V): HA 4.830 4.969 -0.139 RESID 131 (V): CA 61.285 61.162 0.123 RESID 131 (V): CB 30.272 32.980 -2.708 RESID 132 (A): N 134.824 129.631 5.193 RESID 132 (A): HA 4.931 4.887 0.044 RESID 132 (A): CA 49.999 50.673 -0.674 RESID 132 (A): CB 21.422 21.503 -0.081 RESID 133 (E): N 118.979 125.032 -6.053 RESID 133 (E): HA 3.826 4.075 -0.249 RESID 133 (E): CA 57.065 57.721 -0.656 RESID 133 (E): CB 26.406 28.316 -1.910 RESID 134 (G): N 100.017 104.496 -4.479 RESID 134 (G): CA 45.352 46.416 -1.064 RESID 135 (V): N 122.381 119.676 2.705 RESID 135 (V): HA 4.560 4.683 -0.123 RESID 135 (V): CA 60.885 60.370 0.515 RESID 135 (V): CB 32.542 35.485 -2.943 RESID 136 (V): N 126.302 126.244 0.058 RESID 136 (V): HA 4.254 4.728 -0.474 RESID 136 (V): CA 63.608 61.589 2.019 RESID 136 (V): CB 30.519 32.632 -2.113 RESID 137 (V): N 118.757 120.873 -2.116 RESID 137 (V): HA 5.743 5.199 0.544 RESID 137 (V): CA 58.252 59.740 -1.488 RESID 137 (V): CB 36.378 35.829 0.549 RESID 138 (H): N 120.902 124.104 -3.202 RESID 138 (H): HA 4.434 4.279 0.155 RESID 138 (H): CA 56.439 57.422 -0.983 RESID 138 (H): CB 30.583 29.997 0.586 N HA C CA CB H RESID 2 (L): 9999.999 0.090 9999.999 -0.212 -0.166 9999.999 RESID 3 (A): 9999.999 0.096 9999.999 0.824 1.758 9999.999 RESID 4 (E): 9999.999 -0.034 9999.999 -1.387 2.317 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.021 9999.999 9999.999 RESID 6 (T): 9999.999 0.065 9999.999 1.390 -0.399 9999.999 RESID 7 (R): 9999.999 0.187 9999.999 -0.246 9999.999 9999.999 RESID 8 (I): 9999.999 -0.153 9999.999 -1.257 -0.148 9999.999 RESID 9 (F): 9999.999 -0.122 9999.999 -0.879 0.528 9999.999 RESID 10 (D): 9999.999 0.411 9999.999 -1.252 0.141 9999.999 RESID 11 (P): 9999.999 -0.667 9999.999 -2.493 -1.320 9999.999 RESID 12 (V): 9999.999 -0.156 9999.999 -0.608 9999.999 9999.999 RESID 13 (T): 9999.999 0.059 9999.999 -2.948 0.204 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.007 9999.999 9999.999 RESID 15 (T): 9999.999 -0.235 9999.999 2.340 -0.657 9999.999 RESID 16 (T): 9999.999 0.283 9999.999 0.518 -0.169 9999.999 RESID 17 (H): 9999.999 -0.538 9999.999 -0.011 3.037 9999.999 RESID 18 (R): 9999.999 0.015 9999.999 -0.409 -2.235 9999.999 RESID 19 (I): 9999.999 -0.169 9999.999 1.957 0.106 9999.999 RESID 20 (E): 9999.999 -0.844 9999.999 -1.172 -0.131 9999.999 RESID 21 (D): 9999.999 0.146 9999.999 -0.892 -0.740 9999.999 RESID 22 (V): 9999.999 -0.187 9999.999 -0.717 -0.087 9999.999 RESID 23 (V): 9999.999 0.256 9999.999 0.009 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -0.962 9999.999 9999.999 RESID 26 (R): 9999.999 -1.168 9999.999 -0.977 -1.346 9999.999 RESID 27 (K): 9999.999 -0.326 9999.999 9999.999 1.182 9999.999 RESID 28 (P): 9999.999 0.440 9999.999 -2.054 -4.038 9999.999 RESID 29 (I): 9999.999 0.123 9999.999 -1.403 0.124 9999.999 RESID 30 (H): 9999.999 -0.148 9999.999 1.907 -3.322 9999.999 RESID 31 (V): 9999.999 0.268 9999.999 -1.598 -2.218 9999.999 RESID 32 (V): 9999.999 -0.286 9999.999 0.148 9999.999 9999.999 RESID 33 (A): 9999.999 -0.793 9999.999 -0.914 1.071 9999.999 RESID 34 (A): 9999.999 -0.115 9999.999 -0.962 9999.999 9999.999 RESID 35 (A): 9999.999 -0.138 9999.999 0.177 -1.608 9999.999 RESID 36 (K): 9999.999 0.123 9999.999 0.134 9999.999 9999.999 RESID 37 (D): 9999.999 -0.140 9999.999 -1.595 -1.795 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.744 9999.999 9999.999 RESID 39 (T): 9999.999 -0.034 9999.999 0.134 -0.098 9999.999 RESID 40 (L): 9999.999 0.343 9999.999 -1.102 -1.143 9999.999 RESID 41 (H): 9999.999 -0.390 9999.999 -0.153 1.844 9999.999 RESID 42 (A): 9999.999 1.023 9999.999 -1.407 -0.675 9999.999 RESID 43 (R): 9999.999 0.250 9999.999 -2.005 2.018 9999.999 RESID 44 (P): 9999.999 0.575 9999.999 -0.356 0.258 9999.999 RESID 45 (V): 9999.999 -0.040 9999.999 0.258 -0.786 9999.999 RESID 46 (V): 9999.999 -0.241 9999.999 -0.988 -0.013 9999.999 RESID 47 (S): 9999.999 0.013 9999.999 0.302 -1.067 9999.999 RESID 48 (W): 9999.999 -0.594 9999.999 2.244 -0.487 9999.999 RESID 49 (F): 9999.999 0.072 9999.999 -0.525 -2.334 9999.999 RESID 50 (D): 9999.999 -0.281 9999.999 -0.273 -0.802 9999.999 RESID 51 (Q): 9999.999 0.334 9999.999 -0.058 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.402 9999.999 9999.999 RESID 53 (T): 9999.999 0.062 9999.999 -0.554 -1.604 9999.999 RESID 54 (R): 9999.999 -0.220 9999.999 -0.464 1.244 9999.999 RESID 55 (D): 9999.999 -0.480 9999.999 -0.124 -0.899 9999.999 RESID 56 (V): 9999.999 -0.176 9999.999 -0.454 -1.001 9999.999 RESID 57 (I): 9999.999 -0.288 9999.999 -0.671 1.075 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.204 9999.999 9999.999 RESID 59 (L): 9999.999 -0.041 9999.999 -1.641 -0.947 9999.999 RESID 60 (R): 9999.999 0.038 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 -0.052 9999.999 -1.051 -2.049 9999.999 RESID 62 (A): 9999.999 0.119 9999.999 0.754 0.048 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.631 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.459 9999.999 9999.999 RESID 65 (A): 9999.999 -0.262 9999.999 0.420 -1.849 9999.999 RESID 66 (I): 9999.999 -0.374 9999.999 -0.124 -1.555 9999.999 RESID 67 (L): 9999.999 -0.275 9999.999 -0.136 -1.611 9999.999 RESID 68 (W): 9999.999 0.269 9999.999 -1.323 -1.515 9999.999 RESID 69 (A): 9999.999 0.348 9999.999 -1.977 -1.278 9999.999 RESID 70 (T): 9999.999 0.253 9999.999 0.195 -1.481 9999.999 RESID 71 (P): 9999.999 -0.393 9999.999 -0.489 9999.999 9999.999 RESID 72 (D): 9999.999 -0.238 9999.999 -1.438 9999.999 9999.999 RESID 73 (H): 9999.999 -0.686 9999.999 1.546 1.969 9999.999 RESID 74 (K): 9999.999 -0.086 9999.999 0.580 9999.999 9999.999 RESID 75 (V): 9999.999 -0.388 9999.999 0.245 1.505 9999.999 RESID 76 (L): 9999.999 -0.643 9999.999 1.108 -3.318 9999.999 RESID 77 (T): 9999.999 0.534 9999.999 -1.504 9999.999 9999.999 RESID 78 (E): 9999.999 -0.293 9999.999 -0.903 -0.239 9999.999 RESID 79 (Y): 9999.999 0.179 9999.999 -2.508 -1.099 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.694 9999.999 9999.999 RESID 81 (W): 9999.999 -0.397 9999.999 0.543 -1.758 9999.999 RESID 82 (R): 9999.999 -0.266 9999.999 -0.002 9999.999 9999.999 RESID 83 (A): 9999.999 -0.166 9999.999 -0.883 9999.999 9999.999 RESID 84 (A): 9999.999 -0.110 9999.999 9999.999 -1.254 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.017 9999.999 -1.115 -0.350 9999.999 RESID 87 (L): 9999.999 0.199 9999.999 -1.081 -0.759 9999.999 RESID 88 (R): 9999.999 -0.359 9999.999 -1.439 9999.999 9999.999 RESID 89 (K): 9999.999 -0.383 9999.999 0.030 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.900 9999.999 9999.999 RESID 91 (D): 9999.999 0.037 9999.999 1.052 9999.999 9999.999 RESID 92 (R): 9999.999 0.178 9999.999 -0.733 -0.115 9999.999 RESID 93 (V): 9999.999 -0.066 9999.999 -0.904 9999.999 9999.999 RESID 94 (A): 9999.999 0.945 9999.999 -0.819 0.022 9999.999 RESID 95 (V): 9999.999 0.425 9999.999 -1.663 -0.378 9999.999 RESID 96 (R): 9999.999 -0.565 9999.999 -0.959 -0.725 9999.999 RESID 97 (D): 9999.999 -0.393 9999.999 0.942 0.468 9999.999 RESID 98 (V): 9999.999 -0.409 9999.999 0.120 -0.759 9999.999 RESID 99 (E): 9999.999 0.062 9999.999 -0.840 -0.434 9999.999 RESID 100 (T): 9999.999 -0.079 9999.999 -0.767 0.233 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.195 9999.999 9999.999 RESID 102 (E): 9999.999 -0.069 9999.999 -1.071 0.713 9999.999 RESID 103 (L): 9999.999 -0.052 9999.999 0.003 -0.427 9999.999 RESID 104 (R): 9999.999 -0.524 9999.999 -0.490 -1.076 9999.999 RESID 105 (Y): 9999.999 0.026 9999.999 0.134 -2.583 9999.999 RESID 106 (S): 9999.999 -0.324 9999.999 -1.720 -0.607 9999.999 RESID 107 (V): 9999.999 -0.147 9999.999 0.374 0.348 9999.999 RESID 108 (I): 9999.999 -0.041 9999.999 -0.108 0.199 9999.999 RESID 109 (R): 9999.999 -0.010 9999.999 -2.043 9999.999 9999.999 RESID 110 (E): 9999.999 -0.355 9999.999 -0.224 -0.275 9999.999 RESID 111 (V): 9999.999 0.136 9999.999 0.466 -2.007 9999.999 RESID 112 (L): 9999.999 -0.048 9999.999 0.679 -1.013 9999.999 RESID 113 (P): 9999.999 -0.080 9999.999 -0.303 -0.079 9999.999 RESID 114 (T): 9999.999 0.607 9999.999 0.097 -0.552 9999.999 RESID 115 (R): 9999.999 -0.095 9999.999 -0.028 -0.498 9999.999 RESID 116 (R): 9999.999 -0.275 9999.999 -0.056 -3.443 9999.999 RESID 117 (A): 9999.999 -0.138 9999.999 -0.718 0.550 9999.999 RESID 118 (R): 9999.999 -0.594 9999.999 1.203 -0.750 9999.999 RESID 119 (T): 9999.999 -0.024 9999.999 0.586 1.013 9999.999 RESID 120 (F): 9999.999 -0.076 9999.999 1.662 2.652 9999.999 RESID 121 (D): 9999.999 -0.072 9999.999 2.190 2.371 9999.999 RESID 122 (L): 9999.999 -0.253 9999.999 9999.999 -0.527 9999.999 RESID 123 (E): 9999.999 -0.420 9999.999 -0.455 9999.999 9999.999 RESID 124 (V): 9999.999 0.004 9999.999 -1.179 2.407 9999.999 RESID 125 (E): 9999.999 -0.407 9999.999 -1.167 1.144 9999.999 RESID 126 (E): 9999.999 -0.605 9999.999 4.179 -3.154 9999.999 RESID 127 (L): 9999.999 0.026 9999.999 -0.482 9999.999 9999.999 RESID 128 (H): 9999.999 0.453 9999.999 -1.680 -1.839 9999.999 RESID 129 (T): 9999.999 0.076 9999.999 -2.829 2.006 9999.999 RESID 130 (L): 9999.999 0.237 9999.999 0.930 -1.262 9999.999 RESID 131 (V): 9999.999 -0.139 9999.999 0.123 -2.708 9999.999 RESID 132 (A): 9999.999 0.044 9999.999 -0.674 -0.081 9999.999 RESID 133 (E): 9999.999 -0.249 9999.999 -0.656 -1.910 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -1.064 9999.999 9999.999 RESID 135 (V): 9999.999 -0.123 9999.999 0.515 -2.943 9999.999 RESID 136 (V): 9999.999 -0.474 9999.999 2.019 -2.113 9999.999 RESID 137 (V): 9999.999 0.544 9999.999 -1.488 0.549 9999.999 RESID 138 (H): 9999.999 0.155 9999.999 -0.983 0.586 9999.999 RMS(OBS, PRED) for N (n=130): 3.36546 ppm RMS(OBS, PRED) for HA (n=149): 0.372025 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.112 ppm Average of prediction error for CA: 0.381879 (> 3*1.112/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.17622 ppm Std.dev. of prediction error for CB: 1.43104 ppm Average of prediction error for CB: 0.479606 (> 3*1.43104/sqrt(n) ) RMS(OBS, PRED) for CB (n=102): 1.51002 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 5: Atom Original SPARTA Difference RESID 2 (L): N 122.945 125.930 -2.985 RESID 2 (L): HA 5.005 4.767 0.238 RESID 2 (L): CA 53.355 53.502 -0.147 RESID 2 (L): CB 43.858 43.548 0.310 RESID 3 (A): N 121.232 126.657 -5.425 RESID 3 (A): HA 4.730 4.775 -0.045 RESID 3 (A): CA 52.302 51.346 0.956 RESID 3 (A): CB 21.769 20.246 1.523 RESID 4 (E): N 121.283 121.870 -0.587 RESID 4 (E): HA 4.074 4.097 -0.023 RESID 4 (E): CA 57.136 58.509 -1.373 RESID 4 (E): CB 31.847 29.414 2.433 RESID 5 (G): N 119.858 115.139 4.719 RESID 5 (G): CA 44.157 45.160 -1.003 RESID 6 (T): N 117.099 116.524 0.575 RESID 6 (T): HA 4.301 4.234 0.067 RESID 6 (T): CA 65.228 63.857 1.371 RESID 6 (T): CB 68.654 69.149 -0.495 RESID 7 (R): N 130.107 127.269 2.838 RESID 7 (R): HA 4.878 4.708 0.170 RESID 7 (R): CA 55.868 56.115 -0.247 RESID 8 (I): N 123.872 122.212 1.660 RESID 8 (I): HA 4.531 4.695 -0.164 RESID 8 (I): CA 59.240 60.509 -1.269 RESID 8 (I): CB 40.450 40.350 0.100 RESID 9 (F): N 129.317 129.588 -0.271 RESID 9 (F): HA 4.832 5.013 -0.181 RESID 9 (F): CA 56.960 57.944 -0.984 RESID 9 (F): CB 40.542 39.612 0.930 RESID 10 (D): N 128.073 128.104 -0.031 RESID 10 (D): HA 5.529 4.916 0.613 RESID 10 (D): CA 49.160 50.100 -0.940 RESID 10 (D): CB 43.037 42.427 0.610 RESID 11 (P): HA 3.974 4.335 -0.361 RESID 11 (P): CA 62.348 64.643 -2.295 RESID 11 (P): CB 30.977 32.216 -1.239 RESID 12 (V): N 124.105 116.447 7.658 RESID 12 (V): HA 3.591 3.697 -0.106 RESID 12 (V): CA 64.849 65.541 -0.692 RESID 13 (T): N 107.133 109.398 -2.265 RESID 13 (T): HA 4.228 4.247 -0.019 RESID 13 (T): CA 60.944 62.967 -2.023 RESID 13 (T): CB 69.447 70.308 -0.861 RESID 14 (G): N 112.897 111.613 1.284 RESID 14 (G): CA 45.650 45.569 0.081 RESID 15 (T): N 117.286 115.777 1.509 RESID 15 (T): HA 4.276 4.879 -0.603 RESID 15 (T): CA 61.382 60.929 0.453 RESID 15 (T): CB 70.037 70.927 -0.890 RESID 16 (T): N 120.518 116.949 3.569 RESID 16 (T): HA 4.911 5.124 -0.213 RESID 16 (T): CA 62.321 61.631 0.690 RESID 16 (T): CB 69.184 70.006 -0.822 RESID 17 (H): N 127.011 125.412 1.599 RESID 17 (H): HA 4.586 5.136 -0.550 RESID 17 (H): CA 54.406 54.478 -0.072 RESID 17 (H): CB 35.299 32.531 2.768 RESID 18 (R): N 120.890 121.617 -0.727 RESID 18 (R): HA 4.679 4.460 0.219 RESID 18 (R): CA 54.802 55.259 -0.457 RESID 18 (R): CB 29.657 31.788 -2.131 RESID 19 (I): N 125.005 126.559 -1.554 RESID 19 (I): HA 3.696 3.842 -0.146 RESID 19 (I): CA 66.021 64.077 1.944 RESID 19 (I): CB 37.936 37.822 0.114 RESID 20 (E): N 123.813 119.285 4.528 RESID 20 (E): HA 2.787 3.632 -0.845 RESID 20 (E): CA 57.675 58.850 -1.175 RESID 20 (E): CB 28.945 28.916 0.029 RESID 21 (D): N 123.330 120.770 2.560 RESID 21 (D): HA 4.489 4.343 0.146 RESID 21 (D): CA 55.734 56.637 -0.903 RESID 21 (D): CB 40.038 40.628 -0.590 RESID 22 (V): N 121.407 119.851 1.556 RESID 22 (V): HA 3.303 3.488 -0.185 RESID 22 (V): CA 65.768 66.427 -0.659 RESID 22 (V): CB 31.327 31.483 -0.156 RESID 23 (V): N 116.800 120.287 -3.487 RESID 23 (V): HA 3.928 3.583 0.345 RESID 23 (V): CA 66.310 66.289 0.021 RESID 24 (G): N 120.577 108.428 12.149 RESID 25 (G): N 103.034 107.785 -4.751 RESID 25 (G): CA 43.755 45.016 -1.261 RESID 26 (R): N 122.306 116.436 5.870 RESID 26 (R): HA 1.544 2.818 -1.274 RESID 26 (R): CA 55.119 55.851 -0.732 RESID 26 (R): CB 26.620 27.151 -0.531 RESID 27 (K): N 115.887 119.684 -3.797 RESID 27 (K): HA 4.168 4.748 -0.580 RESID 27 (K): CB 33.503 34.677 -1.174 RESID 28 (P): HA 5.145 4.661 0.484 RESID 28 (P): CA 61.507 62.350 -0.843 RESID 28 (P): CB 27.787 29.697 -1.910 RESID 29 (I): N 116.657 121.430 -4.773 RESID 29 (I): HA 4.443 4.017 0.426 RESID 29 (I): CA 60.723 61.420 -0.697 RESID 29 (I): CB 38.563 37.824 0.739 RESID 30 (H): N 118.274 119.790 -1.516 RESID 30 (H): HA 5.152 4.880 0.272 RESID 30 (H): CA 55.902 57.567 -1.665 RESID 30 (H): CB 30.925 28.990 1.935 RESID 31 (V): N 107.262 118.300 -11.038 RESID 31 (V): HA 5.212 4.717 0.495 RESID 31 (V): CA 57.692 59.320 -1.628 RESID 31 (V): CB 34.153 36.384 -2.231 RESID 32 (V): N 119.900 122.867 -2.967 RESID 32 (V): HA 4.246 4.528 -0.282 RESID 32 (V): CA 62.504 62.324 0.180 RESID 33 (A): N 128.967 129.954 -0.987 RESID 33 (A): HA 4.522 5.307 -0.785 RESID 33 (A): CA 49.594 50.132 -0.538 RESID 33 (A): CB 23.635 22.660 0.975 RESID 34 (A): N 121.236 120.973 0.263 RESID 34 (A): HA 5.207 5.284 -0.077 RESID 34 (A): CA 49.704 50.377 -0.673 RESID 35 (A): N 125.943 123.970 1.973 RESID 35 (A): HA 4.633 4.738 -0.105 RESID 35 (A): CA 50.168 49.959 0.209 RESID 35 (A): CB 20.121 21.709 -1.588 RESID 36 (K): N 121.159 118.195 2.964 RESID 36 (K): HA 4.272 4.110 0.162 RESID 36 (K): CA 58.723 58.743 -0.020 RESID 37 (D): N 115.815 117.067 -1.252 RESID 37 (D): HA 4.526 4.607 -0.081 RESID 37 (D): CA 52.534 54.170 -1.636 RESID 37 (D): CB 39.654 41.188 -1.534 RESID 38 (G): N 107.649 106.542 1.107 RESID 38 (G): CA 45.025 45.090 -0.065 RESID 39 (T): N 110.428 112.867 -2.439 RESID 39 (T): HA 4.265 4.289 -0.024 RESID 39 (T): CA 60.883 61.983 -1.100 RESID 39 (T): CB 70.144 70.685 -0.541 RESID 40 (L): N 120.829 124.027 -3.198 RESID 40 (L): HA 5.312 5.423 -0.111 RESID 40 (L): CA 53.146 53.727 -0.581 RESID 40 (L): CB 41.870 43.365 -1.495 RESID 41 (H): N 120.175 120.526 -0.351 RESID 41 (H): HA 4.622 5.001 -0.379 RESID 41 (H): CA 54.675 54.768 -0.093 RESID 41 (H): CB 35.374 33.581 1.793 RESID 42 (A): N 125.084 125.940 -0.856 RESID 42 (A): HA 5.530 4.657 0.873 RESID 42 (A): CA 50.934 52.241 -1.307 RESID 42 (A): CB 18.920 19.786 -0.866 RESID 43 (R): N 124.440 120.287 4.153 RESID 43 (R): HA 5.177 4.713 0.464 RESID 43 (R): CA 50.736 52.504 -1.768 RESID 43 (R): CB 35.105 33.746 1.359 RESID 44 (P): HA 4.506 4.688 -0.182 RESID 44 (P): CA 61.661 62.180 -0.519 RESID 44 (P): CB 32.437 32.533 -0.096 RESID 45 (V): N 119.113 120.474 -1.361 RESID 45 (V): HA 4.195 4.148 0.047 RESID 45 (V): CA 61.770 61.885 -0.115 RESID 45 (V): CB 32.099 32.718 -0.619 RESID 46 (V): N 114.811 125.820 -11.009 RESID 46 (V): HA 4.117 4.277 -0.160 RESID 46 (V): CA 59.689 62.041 -2.352 RESID 46 (V): CB 33.207 33.142 0.065 RESID 47 (S): N 113.271 113.711 -0.440 RESID 47 (S): HA 3.992 4.184 -0.192 RESID 47 (S): CA 56.916 56.493 0.423 RESID 47 (S): CB 65.285 65.106 0.179 RESID 48 (W): N 120.998 125.478 -4.480 RESID 48 (W): HA 4.518 5.412 -0.894 RESID 48 (W): CA 58.275 56.108 2.167 RESID 48 (W): CB 32.474 32.381 0.093 RESID 49 (F): N 120.098 121.629 -1.531 RESID 49 (F): HA 5.159 5.083 0.076 RESID 49 (F): CA 55.741 56.249 -0.508 RESID 49 (F): CB 40.992 43.447 -2.455 RESID 50 (D): N 127.259 123.731 3.528 RESID 50 (D): HA 4.829 5.026 -0.197 RESID 50 (D): CA 53.464 53.680 -0.216 RESID 50 (D): CB 40.713 41.943 -1.230 RESID 51 (Q): N 123.758 123.149 0.609 RESID 51 (Q): HA 4.902 4.572 0.330 RESID 51 (Q): CA 55.613 55.586 0.027 RESID 52 (G): N 108.682 107.632 1.050 RESID 52 (G): CA 44.063 44.381 -0.318 RESID 53 (T): N 118.925 115.910 3.015 RESID 53 (T): HA 4.734 5.029 -0.295 RESID 53 (T): CA 62.734 62.509 0.225 RESID 53 (T): CB 67.881 69.686 -1.805 RESID 54 (R): N 125.981 124.250 1.731 RESID 54 (R): HA 4.677 4.895 -0.218 RESID 54 (R): CA 53.580 53.821 -0.241 RESID 54 (R): CB 35.619 34.409 1.210 RESID 55 (D): N 119.621 121.381 -1.760 RESID 55 (D): HA 4.973 5.065 -0.092 RESID 55 (D): CA 54.236 54.161 0.075 RESID 55 (D): CB 40.704 41.186 -0.482 RESID 56 (V): N 114.565 118.340 -3.775 RESID 56 (V): HA 4.804 4.959 -0.155 RESID 56 (V): CA 58.672 59.105 -0.433 RESID 56 (V): CB 34.813 35.842 -1.029 RESID 57 (I): N 114.855 121.344 -6.489 RESID 57 (I): HA 4.740 4.983 -0.243 RESID 57 (I): CA 58.799 59.330 -0.531 RESID 57 (I): CB 41.197 40.476 0.721 RESID 58 (G): N 107.378 109.249 -1.871 RESID 58 (G): CA 43.036 43.509 -0.473 RESID 59 (L): N 124.061 124.671 -0.610 RESID 59 (L): HA 4.677 4.743 -0.066 RESID 59 (L): CA 52.282 53.783 -1.501 RESID 59 (L): CB 42.668 43.815 -1.147 RESID 60 (R): N 124.178 125.097 -0.919 RESID 60 (R): HA 4.799 4.675 0.124 RESID 61 (I): N 128.222 127.962 0.260 RESID 61 (I): HA 4.492 4.480 0.012 RESID 61 (I): CA 58.741 60.207 -1.466 RESID 61 (I): CB 37.622 38.304 -0.682 RESID 62 (A): N 128.005 131.895 -3.890 RESID 62 (A): HA 4.108 3.991 0.117 RESID 62 (A): CA 54.129 53.298 0.831 RESID 62 (A): CB 18.002 17.945 0.057 RESID 63 (G): CA 44.912 45.465 -0.553 RESID 64 (G): N 107.906 108.309 -0.403 RESID 64 (G): CA 44.751 46.545 -1.794 RESID 65 (A): N 125.759 122.813 2.946 RESID 65 (A): HA 4.394 4.735 -0.341 RESID 65 (A): CA 51.764 51.369 0.395 RESID 65 (A): CB 19.458 21.660 -2.202 RESID 66 (I): N 118.136 118.783 -0.647 RESID 66 (I): HA 4.705 4.998 -0.293 RESID 66 (I): CA 59.670 59.809 -0.139 RESID 66 (I): CB 40.415 41.793 -1.378 RESID 67 (L): N 127.715 126.492 1.223 RESID 67 (L): HA 4.728 5.056 -0.328 RESID 67 (L): CA 53.331 53.275 0.056 RESID 67 (L): CB 44.102 45.562 -1.460 RESID 68 (W): N 129.332 128.474 0.858 RESID 68 (W): HA 5.672 5.412 0.260 RESID 68 (W): CA 54.812 55.835 -1.023 RESID 68 (W): CB 29.742 30.700 -0.958 RESID 69 (A): N 124.233 125.280 -1.047 RESID 69 (A): HA 5.243 5.013 0.230 RESID 69 (A): CA 49.203 50.855 -1.652 RESID 69 (A): CB 22.138 23.780 -1.642 RESID 70 (T): N 111.459 110.989 0.470 RESID 70 (T): HA 5.152 4.850 0.302 RESID 70 (T): CA 60.495 60.348 0.147 RESID 70 (T): CB 67.570 68.973 -1.403 RESID 71 (P): HA 4.165 4.503 -0.338 RESID 71 (P): CA 64.390 64.948 -0.558 RESID 72 (D): N 112.234 117.301 -5.067 RESID 72 (D): HA 4.505 4.745 -0.240 RESID 72 (D): CA 52.827 54.321 -1.494 RESID 73 (H): N 125.389 121.059 4.330 RESID 73 (H): HA 3.796 4.894 -1.098 RESID 73 (H): CA 58.310 56.728 1.582 RESID 73 (H): CB 32.385 30.639 1.746 RESID 74 (K): N 127.412 125.709 1.703 RESID 74 (K): HA 4.661 4.536 0.125 RESID 74 (K): CA 56.845 55.645 1.200 RESID 75 (V): N 125.726 124.587 1.139 RESID 75 (V): HA 4.754 4.535 0.219 RESID 75 (V): CA 60.739 61.720 -0.981 RESID 75 (V): CB 35.276 31.324 3.952 RESID 76 (L): N 129.759 130.291 -0.532 RESID 76 (L): HA 3.514 3.725 -0.211 RESID 76 (L): CA 55.222 55.954 -0.732 RESID 76 (L): CB 39.052 41.907 -2.855 RESID 77 (T): N 116.138 117.672 -1.534 RESID 77 (T): HA 5.295 4.810 0.485 RESID 77 (T): CA 59.543 60.199 -0.656 RESID 78 (E): N 119.986 119.574 0.412 RESID 78 (E): HA 3.558 3.879 -0.321 RESID 78 (E): CA 57.551 58.227 -0.676 RESID 78 (E): CB 28.385 28.740 -0.355 RESID 79 (Y): N 117.251 118.200 -0.949 RESID 79 (Y): HA 4.749 4.559 0.190 RESID 79 (Y): CA 55.553 58.082 -2.529 RESID 79 (Y): CB 37.935 39.035 -1.100 RESID 80 (G): N 106.884 107.429 -0.545 RESID 80 (G): CA 42.757 44.298 -1.541 RESID 81 (W): N 125.593 122.977 2.616 RESID 81 (W): HA 4.884 5.044 -0.160 RESID 81 (W): CA 57.790 57.100 0.690 RESID 81 (W): CB 29.255 31.054 -1.799 RESID 82 (R): N 124.625 122.048 2.577 RESID 82 (R): HA 4.773 4.967 -0.194 RESID 82 (R): CA 53.895 53.993 -0.098 RESID 83 (A): N 125.891 127.206 -1.315 RESID 83 (A): HA 4.293 4.348 -0.055 RESID 83 (A): CA 51.686 52.578 -0.892 RESID 84 (A): N 125.790 124.617 1.173 RESID 84 (A): HA 3.930 4.049 -0.119 RESID 84 (A): CB 17.269 18.557 -1.288 RESID 85 (G): N 102.306 105.302 -2.996 RESID 86 (E): N 117.564 118.168 -0.604 RESID 86 (E): HA 4.414 4.426 -0.012 RESID 86 (E): CA 55.233 55.828 -0.595 RESID 86 (E): CB 30.231 29.766 0.465 RESID 87 (L): N 119.746 122.491 -2.745 RESID 87 (L): HA 4.417 4.789 -0.372 RESID 87 (L): CA 54.274 53.319 0.955 RESID 87 (L): CB 41.471 43.347 -1.876 RESID 88 (R): N 120.899 126.024 -5.125 RESID 88 (R): HA 4.627 5.066 -0.439 RESID 88 (R): CA 52.594 54.035 -1.441 RESID 89 (K): N 119.795 125.927 -6.132 RESID 89 (K): HA 3.669 4.007 -0.338 RESID 89 (K): CA 57.770 58.008 -0.238 RESID 90 (G): N 115.070 113.033 2.037 RESID 90 (G): CA 44.499 45.334 -0.835 RESID 91 (D): N 121.652 122.081 -0.429 RESID 91 (D): HA 4.716 4.871 -0.155 RESID 91 (D): CA 55.866 53.360 2.506 RESID 92 (R): N 117.826 125.639 -7.813 RESID 92 (R): HA 5.241 4.983 0.258 RESID 92 (R): CA 54.976 55.822 -0.846 RESID 92 (R): CB 31.655 31.389 0.266 RESID 93 (V): N 115.034 118.459 -3.425 RESID 93 (V): HA 4.839 4.933 -0.094 RESID 93 (V): CA 58.222 59.494 -1.272 RESID 94 (A): N 126.192 125.052 1.140 RESID 94 (A): HA 4.271 3.955 0.316 RESID 94 (A): CA 50.975 51.822 -0.847 RESID 94 (A): CB 18.748 18.873 -0.125 RESID 95 (V): N 115.179 116.355 -1.176 RESID 95 (V): HA 5.317 4.988 0.329 RESID 95 (V): CA 57.154 58.813 -1.659 RESID 95 (V): CB 35.186 35.889 -0.703 RESID 96 (R): N 119.288 122.139 -2.851 RESID 96 (R): HA 4.230 4.968 -0.738 RESID 96 (R): CA 53.613 54.298 -0.685 RESID 96 (R): CB 31.697 33.264 -1.567 RESID 97 (D): N 131.180 125.745 5.435 RESID 97 (D): HA 4.415 4.820 -0.405 RESID 97 (D): CA 53.887 52.957 0.930 RESID 97 (D): CB 42.723 42.206 0.517 RESID 98 (V): N 126.152 125.637 0.515 RESID 98 (V): HA 3.489 3.761 -0.272 RESID 98 (V): CA 64.431 66.170 -1.739 RESID 98 (V): CB 31.047 31.308 -0.261 RESID 99 (E): N 118.883 121.269 -2.386 RESID 99 (E): HA 4.127 4.075 0.052 RESID 99 (E): CA 58.178 59.225 -1.047 RESID 99 (E): CB 29.591 29.655 -0.064 RESID 100 (T): N 106.301 109.213 -2.912 RESID 100 (T): HA 4.316 4.428 -0.112 RESID 100 (T): CA 61.407 62.100 -0.693 RESID 100 (T): CB 70.856 70.575 0.281 RESID 101 (G): N 111.204 111.889 -0.685 RESID 101 (G): CA 45.284 45.518 -0.234 RESID 102 (E): N 118.458 120.629 -2.171 RESID 102 (E): HA 4.301 4.401 -0.100 RESID 102 (E): CA 55.160 55.947 -0.787 RESID 102 (E): CB 31.769 30.990 0.779 RESID 103 (L): N 121.701 120.098 1.603 RESID 103 (L): HA 4.716 4.548 0.168 RESID 103 (L): CA 54.930 54.177 0.753 RESID 103 (L): CB 42.346 42.914 -0.568 RESID 104 (R): N 127.157 119.232 7.925 RESID 104 (R): HA 4.403 4.897 -0.494 RESID 104 (R): CA 53.201 53.748 -0.547 RESID 104 (R): CB 32.989 34.632 -1.643 RESID 105 (Y): N 116.202 117.768 -1.566 RESID 105 (Y): HA 5.490 5.492 -0.002 RESID 105 (Y): CA 56.831 56.812 0.019 RESID 105 (Y): CB 40.116 42.812 -2.696 RESID 106 (S): N 118.250 115.666 2.584 RESID 106 (S): HA 4.807 5.063 -0.256 RESID 106 (S): CA 55.888 57.523 -1.635 RESID 106 (S): CB 66.301 66.855 -0.554 RESID 107 (V): N 122.160 122.331 -0.171 RESID 107 (V): HA 4.423 4.557 -0.134 RESID 107 (V): CA 61.369 61.710 -0.341 RESID 107 (V): CB 33.633 32.558 1.075 RESID 108 (I): N 123.427 125.491 -2.064 RESID 108 (I): HA 4.100 4.186 -0.086 RESID 108 (I): CA 61.321 61.398 -0.077 RESID 108 (I): CB 37.408 37.114 0.294 RESID 109 (R): N 130.207 127.884 2.323 RESID 109 (R): HA 4.254 4.217 0.037 RESID 109 (R): CA 55.904 58.247 -2.343 RESID 110 (E): N 116.804 117.175 -0.371 RESID 110 (E): HA 4.274 4.621 -0.347 RESID 110 (E): CA 55.889 56.134 -0.245 RESID 110 (E): CB 33.186 33.430 -0.244 RESID 111 (V): N 125.709 126.635 -0.926 RESID 111 (V): HA 4.709 4.574 0.135 RESID 111 (V): CA 60.903 61.344 -0.441 RESID 111 (V): CB 31.927 33.444 -1.517 RESID 112 (L): N 132.638 128.559 4.079 RESID 112 (L): HA 4.741 4.746 -0.005 RESID 112 (L): CA 52.655 52.363 0.292 RESID 112 (L): CB 40.998 41.539 -0.541 RESID 113 (P): HA 4.532 4.581 -0.049 RESID 113 (P): CA 61.916 62.285 -0.369 RESID 113 (P): CB 32.608 32.456 0.152 RESID 114 (T): N 112.542 112.880 -0.338 RESID 114 (T): HA 4.973 4.722 0.251 RESID 114 (T): CA 61.865 61.283 0.582 RESID 114 (T): CB 69.345 70.225 -0.880 RESID 115 (R): N 123.213 122.131 1.082 RESID 115 (R): HA 4.694 4.661 0.033 RESID 115 (R): CA 54.302 54.558 -0.256 RESID 115 (R): CB 32.684 31.910 0.774 RESID 116 (R): N 119.004 120.940 -1.936 RESID 116 (R): HA 4.879 4.971 -0.092 RESID 116 (R): CA 54.554 55.666 -1.112 RESID 116 (R): CB 30.285 33.906 -3.621 RESID 117 (A): N 124.834 123.873 0.961 RESID 117 (A): HA 4.599 4.709 -0.110 RESID 117 (A): CA 50.434 50.920 -0.486 RESID 117 (A): CB 23.139 22.885 0.254 RESID 118 (R): N 120.885 120.175 0.710 RESID 118 (R): HA 3.925 4.328 -0.403 RESID 118 (R): CA 57.559 55.849 1.710 RESID 118 (R): CB 30.409 31.000 -0.591 RESID 119 (T): N 111.492 114.678 -3.186 RESID 119 (T): HA 5.309 5.389 -0.080 RESID 119 (T): CA 60.071 59.442 0.629 RESID 119 (T): CB 72.737 71.725 1.012 RESID 120 (F): N 113.949 119.963 -6.014 RESID 120 (F): HA 5.311 5.309 0.002 RESID 120 (F): CA 57.898 56.438 1.460 RESID 120 (F): CB 46.203 43.465 2.738 RESID 121 (D): N 118.841 120.695 -1.854 RESID 121 (D): HA 5.352 5.259 0.093 RESID 121 (D): CA 55.227 53.341 1.886 RESID 121 (D): CB 47.673 44.653 3.020 RESID 122 (L): N 118.637 126.700 -8.063 RESID 122 (L): HA 4.809 5.357 -0.548 RESID 122 (L): CB 45.915 46.062 -0.147 RESID 123 (E): N 118.694 121.791 -3.097 RESID 123 (E): HA 4.515 4.746 -0.231 RESID 123 (E): CA 54.697 55.764 -1.067 RESID 124 (V): N 129.259 127.204 2.055 RESID 124 (V): HA 4.065 4.237 -0.172 RESID 124 (V): CA 61.193 62.061 -0.868 RESID 124 (V): CB 33.607 32.084 1.523 RESID 125 (E): N 128.432 128.190 0.242 RESID 125 (E): HA 3.672 3.836 -0.164 RESID 125 (E): CA 58.494 57.567 0.927 RESID 125 (E): CB 30.552 29.812 0.740 RESID 126 (E): N 120.993 125.372 -4.379 RESID 126 (E): HA 3.570 3.998 -0.428 RESID 126 (E): CA 61.229 58.821 2.408 RESID 126 (E): CB 29.621 29.253 0.368 RESID 127 (L): N 120.945 120.340 0.605 RESID 127 (L): HA 4.205 4.345 -0.140 RESID 127 (L): CA 55.681 53.888 1.793 RESID 128 (H): HA 4.584 4.783 -0.199 RESID 128 (H): CA 54.566 56.413 -1.847 RESID 128 (H): CB 26.062 29.363 -3.301 RESID 129 (T): N 105.639 114.576 -8.937 RESID 129 (T): HA 4.899 5.016 -0.117 RESID 129 (T): CA 58.380 61.275 -2.895 RESID 129 (T): CB 72.980 71.048 1.932 RESID 130 (L): N 111.598 120.167 -8.569 RESID 130 (L): HA 5.537 5.397 0.140 RESID 130 (L): CA 54.683 53.904 0.779 RESID 130 (L): CB 44.277 45.626 -1.349 RESID 131 (V): N 119.670 122.587 -2.917 RESID 131 (V): HA 4.830 4.651 0.179 RESID 131 (V): CA 61.285 62.223 -0.938 RESID 131 (V): CB 30.272 32.187 -1.915 RESID 132 (A): N 134.824 128.769 6.055 RESID 132 (A): HA 4.931 4.887 0.044 RESID 132 (A): CA 49.999 50.847 -0.848 RESID 132 (A): CB 21.422 21.563 -0.141 RESID 133 (E): N 118.979 124.751 -5.772 RESID 133 (E): HA 3.826 4.088 -0.262 RESID 133 (E): CA 57.065 57.704 -0.639 RESID 133 (E): CB 26.406 28.309 -1.903 RESID 134 (G): N 100.017 104.376 -4.359 RESID 134 (G): CA 45.352 45.442 -0.090 RESID 135 (V): N 122.381 121.453 0.928 RESID 135 (V): HA 4.560 4.104 0.456 RESID 135 (V): CA 60.885 62.202 -1.317 RESID 135 (V): CB 32.542 32.706 -0.164 RESID 136 (V): N 126.302 127.412 -1.110 RESID 136 (V): HA 4.254 4.859 -0.605 RESID 136 (V): CA 63.608 60.489 3.119 RESID 136 (V): CB 30.519 33.957 -3.438 RESID 137 (V): N 118.757 123.620 -4.863 RESID 137 (V): HA 5.743 5.119 0.624 RESID 137 (V): CA 58.252 59.808 -1.556 RESID 137 (V): CB 36.378 35.983 0.395 RESID 138 (H): N 120.902 120.558 0.344 RESID 138 (H): HA 4.434 4.519 -0.085 RESID 138 (H): CA 56.439 55.658 0.781 RESID 138 (H): CB 30.583 30.602 -0.019 N HA C CA CB H RESID 2 (L): 9999.999 0.238 9999.999 -0.147 0.310 9999.999 RESID 3 (A): 9999.999 -0.045 9999.999 0.956 1.523 9999.999 RESID 4 (E): 9999.999 -0.023 9999.999 -1.373 2.433 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.003 9999.999 9999.999 RESID 6 (T): 9999.999 0.067 9999.999 1.371 -0.495 9999.999 RESID 7 (R): 9999.999 0.170 9999.999 -0.247 9999.999 9999.999 RESID 8 (I): 9999.999 -0.164 9999.999 -1.269 0.100 9999.999 RESID 9 (F): 9999.999 -0.181 9999.999 -0.984 0.930 9999.999 RESID 10 (D): 9999.999 0.613 9999.999 -0.940 0.610 9999.999 RESID 11 (P): 9999.999 -0.361 9999.999 -2.295 -1.239 9999.999 RESID 12 (V): 9999.999 -0.106 9999.999 -0.692 9999.999 9999.999 RESID 13 (T): 9999.999 -0.019 9999.999 -2.023 -0.861 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 0.081 9999.999 9999.999 RESID 15 (T): 9999.999 -0.603 9999.999 0.453 -0.890 9999.999 RESID 16 (T): 9999.999 -0.213 9999.999 0.690 -0.822 9999.999 RESID 17 (H): 9999.999 -0.550 9999.999 -0.072 2.768 9999.999 RESID 18 (R): 9999.999 0.219 9999.999 -0.457 -2.131 9999.999 RESID 19 (I): 9999.999 -0.146 9999.999 1.944 0.114 9999.999 RESID 20 (E): 9999.999 -0.845 9999.999 -1.175 0.029 9999.999 RESID 21 (D): 9999.999 0.146 9999.999 -0.903 -0.590 9999.999 RESID 22 (V): 9999.999 -0.185 9999.999 -0.659 -0.156 9999.999 RESID 23 (V): 9999.999 0.345 9999.999 0.021 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.261 9999.999 9999.999 RESID 26 (R): 9999.999 -1.274 9999.999 -0.732 -0.531 9999.999 RESID 27 (K): 9999.999 -0.580 9999.999 9999.999 -1.174 9999.999 RESID 28 (P): 9999.999 0.484 9999.999 -0.843 -1.910 9999.999 RESID 29 (I): 9999.999 0.426 9999.999 -0.697 0.739 9999.999 RESID 30 (H): 9999.999 0.272 9999.999 -1.665 1.935 9999.999 RESID 31 (V): 9999.999 0.495 9999.999 -1.628 -2.231 9999.999 RESID 32 (V): 9999.999 -0.282 9999.999 0.180 9999.999 9999.999 RESID 33 (A): 9999.999 -0.785 9999.999 -0.538 0.975 9999.999 RESID 34 (A): 9999.999 -0.077 9999.999 -0.673 9999.999 9999.999 RESID 35 (A): 9999.999 -0.105 9999.999 0.209 -1.588 9999.999 RESID 36 (K): 9999.999 0.162 9999.999 -0.020 9999.999 9999.999 RESID 37 (D): 9999.999 -0.081 9999.999 -1.636 -1.534 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.065 9999.999 9999.999 RESID 39 (T): 9999.999 -0.024 9999.999 -1.100 -0.541 9999.999 RESID 40 (L): 9999.999 -0.111 9999.999 -0.581 -1.495 9999.999 RESID 41 (H): 9999.999 -0.379 9999.999 -0.093 1.793 9999.999 RESID 42 (A): 9999.999 0.873 9999.999 -1.307 -0.866 9999.999 RESID 43 (R): 9999.999 0.464 9999.999 -1.768 1.359 9999.999 RESID 44 (P): 9999.999 -0.182 9999.999 -0.519 -0.096 9999.999 RESID 45 (V): 9999.999 0.047 9999.999 -0.115 -0.619 9999.999 RESID 46 (V): 9999.999 -0.160 9999.999 -2.352 0.065 9999.999 RESID 47 (S): 9999.999 -0.192 9999.999 0.423 0.179 9999.999 RESID 48 (W): 9999.999 -0.894 9999.999 2.167 0.093 9999.999 RESID 49 (F): 9999.999 0.076 9999.999 -0.508 -2.455 9999.999 RESID 50 (D): 9999.999 -0.197 9999.999 -0.216 -1.230 9999.999 RESID 51 (Q): 9999.999 0.330 9999.999 0.027 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.318 9999.999 9999.999 RESID 53 (T): 9999.999 -0.295 9999.999 0.225 -1.805 9999.999 RESID 54 (R): 9999.999 -0.218 9999.999 -0.241 1.210 9999.999 RESID 55 (D): 9999.999 -0.092 9999.999 0.075 -0.482 9999.999 RESID 56 (V): 9999.999 -0.155 9999.999 -0.433 -1.029 9999.999 RESID 57 (I): 9999.999 -0.243 9999.999 -0.531 0.721 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.473 9999.999 9999.999 RESID 59 (L): 9999.999 -0.066 9999.999 -1.501 -1.147 9999.999 RESID 60 (R): 9999.999 0.124 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.012 9999.999 -1.466 -0.682 9999.999 RESID 62 (A): 9999.999 0.117 9999.999 0.831 0.057 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.553 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.794 9999.999 9999.999 RESID 65 (A): 9999.999 -0.341 9999.999 0.395 -2.202 9999.999 RESID 66 (I): 9999.999 -0.293 9999.999 -0.139 -1.378 9999.999 RESID 67 (L): 9999.999 -0.328 9999.999 0.056 -1.460 9999.999 RESID 68 (W): 9999.999 0.260 9999.999 -1.023 -0.958 9999.999 RESID 69 (A): 9999.999 0.230 9999.999 -1.652 -1.642 9999.999 RESID 70 (T): 9999.999 0.302 9999.999 0.147 -1.403 9999.999 RESID 71 (P): 9999.999 -0.338 9999.999 -0.558 9999.999 9999.999 RESID 72 (D): 9999.999 -0.240 9999.999 -1.494 9999.999 9999.999 RESID 73 (H): 9999.999 -1.098 9999.999 1.582 1.746 9999.999 RESID 74 (K): 9999.999 0.125 9999.999 1.200 9999.999 9999.999 RESID 75 (V): 9999.999 0.219 9999.999 -0.981 3.952 9999.999 RESID 76 (L): 9999.999 -0.211 9999.999 -0.732 -2.855 9999.999 RESID 77 (T): 9999.999 0.485 9999.999 -0.656 9999.999 9999.999 RESID 78 (E): 9999.999 -0.321 9999.999 -0.676 -0.355 9999.999 RESID 79 (Y): 9999.999 0.190 9999.999 -2.529 -1.100 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.541 9999.999 9999.999 RESID 81 (W): 9999.999 -0.160 9999.999 0.690 -1.799 9999.999 RESID 82 (R): 9999.999 -0.194 9999.999 -0.098 9999.999 9999.999 RESID 83 (A): 9999.999 -0.055 9999.999 -0.892 9999.999 9999.999 RESID 84 (A): 9999.999 -0.119 9999.999 9999.999 -1.288 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.012 9999.999 -0.595 0.465 9999.999 RESID 87 (L): 9999.999 -0.372 9999.999 0.955 -1.876 9999.999 RESID 88 (R): 9999.999 -0.439 9999.999 -1.441 9999.999 9999.999 RESID 89 (K): 9999.999 -0.338 9999.999 -0.238 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.835 9999.999 9999.999 RESID 91 (D): 9999.999 -0.155 9999.999 2.506 9999.999 9999.999 RESID 92 (R): 9999.999 0.258 9999.999 -0.846 0.266 9999.999 RESID 93 (V): 9999.999 -0.094 9999.999 -1.272 9999.999 9999.999 RESID 94 (A): 9999.999 0.316 9999.999 -0.847 -0.125 9999.999 RESID 95 (V): 9999.999 0.329 9999.999 -1.659 -0.703 9999.999 RESID 96 (R): 9999.999 -0.738 9999.999 -0.685 -1.567 9999.999 RESID 97 (D): 9999.999 -0.405 9999.999 0.930 0.517 9999.999 RESID 98 (V): 9999.999 -0.272 9999.999 -1.739 -0.261 9999.999 RESID 99 (E): 9999.999 0.052 9999.999 -1.047 -0.064 9999.999 RESID 100 (T): 9999.999 -0.112 9999.999 -0.693 0.281 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.234 9999.999 9999.999 RESID 102 (E): 9999.999 -0.100 9999.999 -0.787 0.779 9999.999 RESID 103 (L): 9999.999 0.168 9999.999 0.753 -0.568 9999.999 RESID 104 (R): 9999.999 -0.494 9999.999 -0.547 -1.643 9999.999 RESID 105 (Y): 9999.999 -0.002 9999.999 0.019 -2.696 9999.999 RESID 106 (S): 9999.999 -0.256 9999.999 -1.635 -0.554 9999.999 RESID 107 (V): 9999.999 -0.134 9999.999 -0.341 1.075 9999.999 RESID 108 (I): 9999.999 -0.086 9999.999 -0.077 0.294 9999.999 RESID 109 (R): 9999.999 0.037 9999.999 -2.343 9999.999 9999.999 RESID 110 (E): 9999.999 -0.347 9999.999 -0.245 -0.244 9999.999 RESID 111 (V): 9999.999 0.135 9999.999 -0.441 -1.517 9999.999 RESID 112 (L): 9999.999 -0.005 9999.999 0.292 -0.541 9999.999 RESID 113 (P): 9999.999 -0.049 9999.999 -0.369 0.152 9999.999 RESID 114 (T): 9999.999 0.251 9999.999 0.582 -0.880 9999.999 RESID 115 (R): 9999.999 0.033 9999.999 -0.256 0.774 9999.999 RESID 116 (R): 9999.999 -0.092 9999.999 -1.112 -3.621 9999.999 RESID 117 (A): 9999.999 -0.110 9999.999 -0.486 0.254 9999.999 RESID 118 (R): 9999.999 -0.403 9999.999 1.710 -0.591 9999.999 RESID 119 (T): 9999.999 -0.080 9999.999 0.629 1.012 9999.999 RESID 120 (F): 9999.999 0.002 9999.999 1.460 2.738 9999.999 RESID 121 (D): 9999.999 0.093 9999.999 1.886 3.020 9999.999 RESID 122 (L): 9999.999 -0.548 9999.999 9999.999 -0.147 9999.999 RESID 123 (E): 9999.999 -0.231 9999.999 -1.067 9999.999 9999.999 RESID 124 (V): 9999.999 -0.172 9999.999 -0.868 1.523 9999.999 RESID 125 (E): 9999.999 -0.164 9999.999 0.927 0.740 9999.999 RESID 126 (E): 9999.999 -0.428 9999.999 2.408 0.368 9999.999 RESID 127 (L): 9999.999 -0.140 9999.999 1.793 9999.999 9999.999 RESID 128 (H): 9999.999 -0.199 9999.999 -1.847 -3.301 9999.999 RESID 129 (T): 9999.999 -0.117 9999.999 -2.895 1.932 9999.999 RESID 130 (L): 9999.999 0.140 9999.999 0.779 -1.349 9999.999 RESID 131 (V): 9999.999 0.179 9999.999 -0.938 -1.915 9999.999 RESID 132 (A): 9999.999 0.044 9999.999 -0.848 -0.141 9999.999 RESID 133 (E): 9999.999 -0.262 9999.999 -0.639 -1.903 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.090 9999.999 9999.999 RESID 135 (V): 9999.999 0.456 9999.999 -1.317 -0.164 9999.999 RESID 136 (V): 9999.999 -0.605 9999.999 3.119 -3.438 9999.999 RESID 137 (V): 9999.999 0.624 9999.999 -1.556 0.395 9999.999 RESID 138 (H): 9999.999 -0.085 9999.999 0.781 -0.019 9999.999 RMS(OBS, PRED) for N (n=130): 3.64011 ppm Std.dev. of prediction error for HA: 0.370639 ppm Average of prediction error for HA: 0.0912158 (> 3*0.370639/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.381772 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.08488 ppm Average of prediction error for CA: 0.384898 (> 3*1.08488/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.15163 ppm RMS(OBS, PRED) for CB (n=102): 1.44997 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 6: Atom Original SPARTA Difference RESID 2 (L): N 122.945 122.150 0.795 RESID 2 (L): HA 5.005 5.109 -0.104 RESID 2 (L): CA 53.355 53.541 -0.186 RESID 2 (L): CB 43.858 44.113 -0.255 RESID 3 (A): N 121.232 127.137 -5.905 RESID 3 (A): HA 4.730 4.594 0.136 RESID 3 (A): CA 52.302 51.685 0.617 RESID 3 (A): CB 21.769 19.665 2.104 RESID 4 (E): N 121.283 121.581 -0.298 RESID 4 (E): HA 4.074 4.135 -0.061 RESID 4 (E): CA 57.136 58.505 -1.369 RESID 4 (E): CB 31.847 29.499 2.348 RESID 5 (G): N 119.858 115.106 4.752 RESID 5 (G): CA 44.157 45.171 -1.014 RESID 6 (T): N 117.099 116.889 0.210 RESID 6 (T): HA 4.301 4.228 0.073 RESID 6 (T): CA 65.228 63.840 1.388 RESID 6 (T): CB 68.654 69.137 -0.483 RESID 7 (R): N 130.107 127.276 2.831 RESID 7 (R): HA 4.878 4.752 0.126 RESID 7 (R): CA 55.868 56.113 -0.245 RESID 8 (I): N 123.872 121.959 1.913 RESID 8 (I): HA 4.531 4.684 -0.153 RESID 8 (I): CA 59.240 60.487 -1.247 RESID 8 (I): CB 40.450 40.430 0.020 RESID 9 (F): N 129.317 129.543 -0.226 RESID 9 (F): HA 4.832 4.703 0.129 RESID 9 (F): CA 56.960 57.937 -0.977 RESID 9 (F): CB 40.542 39.963 0.579 RESID 10 (D): N 128.073 127.631 0.442 RESID 10 (D): HA 5.529 5.049 0.480 RESID 10 (D): CA 49.160 50.245 -1.085 RESID 10 (D): CB 43.037 42.345 0.692 RESID 11 (P): HA 3.974 4.472 -0.498 RESID 11 (P): CA 62.348 64.703 -2.355 RESID 11 (P): CB 30.977 32.211 -1.234 RESID 12 (V): N 124.105 116.667 7.438 RESID 12 (V): HA 3.591 3.695 -0.104 RESID 12 (V): CA 64.849 65.591 -0.742 RESID 13 (T): N 107.133 109.374 -2.241 RESID 13 (T): HA 4.228 4.261 -0.033 RESID 13 (T): CA 60.944 62.748 -1.804 RESID 13 (T): CB 69.447 70.310 -0.863 RESID 14 (G): N 112.897 111.898 0.999 RESID 14 (G): CA 45.650 45.571 0.079 RESID 15 (T): N 117.286 115.437 1.849 RESID 15 (T): HA 4.276 4.592 -0.316 RESID 15 (T): CA 61.382 60.913 0.469 RESID 15 (T): CB 70.037 71.379 -1.342 RESID 16 (T): N 120.518 118.978 1.540 RESID 16 (T): HA 4.911 4.470 0.441 RESID 16 (T): CA 62.321 62.346 -0.025 RESID 16 (T): CB 69.184 69.221 -0.037 RESID 17 (H): N 127.011 126.241 0.770 RESID 17 (H): HA 4.586 5.112 -0.526 RESID 17 (H): CA 54.406 54.671 -0.265 RESID 17 (H): CB 35.299 32.314 2.985 RESID 18 (R): N 120.890 124.574 -3.684 RESID 18 (R): HA 4.679 4.600 0.079 RESID 18 (R): CA 54.802 55.406 -0.604 RESID 18 (R): CB 29.657 31.664 -2.007 RESID 19 (I): N 125.005 128.191 -3.186 RESID 19 (I): HA 3.696 3.864 -0.168 RESID 19 (I): CA 66.021 64.110 1.911 RESID 19 (I): CB 37.936 37.789 0.147 RESID 20 (E): N 123.813 120.025 3.788 RESID 20 (E): HA 2.787 3.568 -0.781 RESID 20 (E): CA 57.675 59.109 -1.434 RESID 20 (E): CB 28.945 29.162 -0.217 RESID 21 (D): N 123.330 120.376 2.954 RESID 21 (D): HA 4.489 4.335 0.154 RESID 21 (D): CA 55.734 56.553 -0.819 RESID 21 (D): CB 40.038 40.781 -0.743 RESID 22 (V): N 121.407 119.533 1.874 RESID 22 (V): HA 3.303 3.492 -0.189 RESID 22 (V): CA 65.768 66.460 -0.692 RESID 22 (V): CB 31.327 31.494 -0.167 RESID 23 (V): N 116.800 120.407 -3.607 RESID 23 (V): HA 3.928 3.696 0.232 RESID 23 (V): CA 66.310 66.299 0.011 RESID 24 (G): N 120.577 108.266 12.311 RESID 25 (G): N 103.034 108.175 -5.141 RESID 25 (G): CA 43.755 44.769 -1.014 RESID 26 (R): N 122.306 114.962 7.344 RESID 26 (R): HA 1.544 3.174 -1.630 RESID 26 (R): CA 55.119 56.280 -1.161 RESID 26 (R): CB 26.620 27.901 -1.281 RESID 27 (K): N 115.887 119.150 -3.263 RESID 27 (K): HA 4.168 4.426 -0.258 RESID 27 (K): CB 33.503 32.803 0.700 RESID 28 (P): HA 5.145 4.683 0.462 RESID 28 (P): CA 61.507 62.641 -1.134 RESID 28 (P): CB 27.787 30.482 -2.695 RESID 29 (I): N 116.657 117.641 -0.984 RESID 29 (I): HA 4.443 5.247 -0.804 RESID 29 (I): CA 60.723 58.795 1.928 RESID 29 (I): CB 38.563 41.424 -2.861 RESID 30 (H): N 118.274 118.154 0.120 RESID 30 (H): HA 5.152 5.430 -0.278 RESID 30 (H): CA 55.902 54.237 1.665 RESID 30 (H): CB 30.925 34.524 -3.599 RESID 31 (V): N 107.262 115.782 -8.520 RESID 31 (V): HA 5.212 4.916 0.296 RESID 31 (V): CA 57.692 59.278 -1.586 RESID 31 (V): CB 34.153 36.370 -2.217 RESID 32 (V): N 119.900 122.767 -2.867 RESID 32 (V): HA 4.246 4.530 -0.284 RESID 32 (V): CA 62.504 61.955 0.549 RESID 33 (A): N 128.967 130.255 -1.288 RESID 33 (A): HA 4.522 5.411 -0.889 RESID 33 (A): CA 49.594 50.652 -1.058 RESID 33 (A): CB 23.635 22.492 1.143 RESID 34 (A): N 121.236 120.623 0.613 RESID 34 (A): HA 5.207 5.211 -0.004 RESID 34 (A): CA 49.704 50.644 -0.940 RESID 35 (A): N 125.943 123.532 2.411 RESID 35 (A): HA 4.633 4.682 -0.049 RESID 35 (A): CA 50.168 49.939 0.229 RESID 35 (A): CB 20.121 21.872 -1.751 RESID 36 (K): N 121.159 118.120 3.039 RESID 36 (K): HA 4.272 4.154 0.118 RESID 36 (K): CA 58.723 58.589 0.134 RESID 37 (D): N 115.815 117.560 -1.745 RESID 37 (D): HA 4.526 4.721 -0.195 RESID 37 (D): CA 52.534 54.092 -1.558 RESID 37 (D): CB 39.654 41.503 -1.849 RESID 38 (G): N 107.649 107.765 -0.116 RESID 38 (G): CA 45.025 45.679 -0.654 RESID 39 (T): N 110.428 113.025 -2.597 RESID 39 (T): HA 4.265 4.306 -0.041 RESID 39 (T): CA 60.883 60.696 0.187 RESID 39 (T): CB 70.144 70.326 -0.182 RESID 40 (L): N 120.829 125.442 -4.613 RESID 40 (L): HA 5.312 5.151 0.161 RESID 40 (L): CA 53.146 54.090 -0.944 RESID 40 (L): CB 41.870 43.409 -1.539 RESID 41 (H): N 120.175 120.526 -0.351 RESID 41 (H): HA 4.622 5.016 -0.394 RESID 41 (H): CA 54.675 54.754 -0.079 RESID 41 (H): CB 35.374 33.459 1.915 RESID 42 (A): N 125.084 125.747 -0.663 RESID 42 (A): HA 5.530 4.528 1.002 RESID 42 (A): CA 50.934 52.406 -1.472 RESID 42 (A): CB 18.920 19.480 -0.560 RESID 43 (R): N 124.440 121.752 2.688 RESID 43 (R): HA 5.177 4.918 0.259 RESID 43 (R): CA 50.736 52.803 -2.067 RESID 43 (R): CB 35.105 32.983 2.122 RESID 44 (P): HA 4.506 4.346 0.160 RESID 44 (P): CA 61.661 62.081 -0.420 RESID 44 (P): CB 32.437 32.104 0.333 RESID 45 (V): N 119.113 120.298 -1.185 RESID 45 (V): HA 4.195 4.273 -0.078 RESID 45 (V): CA 61.770 61.503 0.267 RESID 45 (V): CB 32.099 33.014 -0.915 RESID 46 (V): N 114.811 119.522 -4.711 RESID 46 (V): HA 4.117 4.351 -0.234 RESID 46 (V): CA 59.689 60.642 -0.953 RESID 46 (V): CB 33.207 33.319 -0.112 RESID 47 (S): N 113.271 113.523 -0.252 RESID 47 (S): HA 3.992 4.019 -0.027 RESID 47 (S): CA 56.916 56.370 0.546 RESID 47 (S): CB 65.285 65.157 0.128 RESID 48 (W): N 120.998 125.077 -4.079 RESID 48 (W): HA 4.518 5.115 -0.597 RESID 48 (W): CA 58.275 55.959 2.316 RESID 48 (W): CB 32.474 32.143 0.331 RESID 49 (F): N 120.098 122.103 -2.005 RESID 49 (F): HA 5.159 5.093 0.066 RESID 49 (F): CA 55.741 56.267 -0.526 RESID 49 (F): CB 40.992 43.435 -2.443 RESID 50 (D): N 127.259 123.380 3.879 RESID 50 (D): HA 4.829 5.221 -0.392 RESID 50 (D): CA 53.464 53.701 -0.237 RESID 50 (D): CB 40.713 42.598 -1.885 RESID 51 (Q): N 123.758 122.764 0.994 RESID 51 (Q): HA 4.902 4.568 0.334 RESID 51 (Q): CA 55.613 55.796 -0.183 RESID 52 (G): N 108.682 107.651 1.031 RESID 52 (G): CA 44.063 44.657 -0.594 RESID 53 (T): N 118.925 115.955 2.970 RESID 53 (T): HA 4.734 4.865 -0.131 RESID 53 (T): CA 62.734 63.321 -0.587 RESID 53 (T): CB 67.881 69.513 -1.632 RESID 54 (R): N 125.981 124.370 1.611 RESID 54 (R): HA 4.677 4.909 -0.232 RESID 54 (R): CA 53.580 54.011 -0.431 RESID 54 (R): CB 35.619 34.652 0.967 RESID 55 (D): N 119.621 120.722 -1.101 RESID 55 (D): HA 4.973 5.383 -0.410 RESID 55 (D): CA 54.236 54.225 0.011 RESID 55 (D): CB 40.704 41.900 -1.196 RESID 56 (V): N 114.565 118.178 -3.613 RESID 56 (V): HA 4.804 4.912 -0.108 RESID 56 (V): CA 58.672 59.263 -0.591 RESID 56 (V): CB 34.813 35.952 -1.139 RESID 57 (I): N 114.855 120.581 -5.726 RESID 57 (I): HA 4.740 4.999 -0.259 RESID 57 (I): CA 58.799 59.427 -0.628 RESID 57 (I): CB 41.197 40.087 1.110 RESID 58 (G): N 107.378 109.382 -2.004 RESID 58 (G): CA 43.036 43.660 -0.624 RESID 59 (L): N 124.061 125.251 -1.190 RESID 59 (L): HA 4.677 4.751 -0.074 RESID 59 (L): CA 52.282 53.611 -1.329 RESID 59 (L): CB 42.668 43.124 -0.456 RESID 60 (R): N 124.178 124.959 -0.781 RESID 60 (R): HA 4.799 4.713 0.086 RESID 61 (I): N 128.222 127.393 0.829 RESID 61 (I): HA 4.492 4.516 -0.024 RESID 61 (I): CA 58.741 59.895 -1.154 RESID 61 (I): CB 37.622 39.167 -1.545 RESID 62 (A): N 128.005 131.212 -3.207 RESID 62 (A): HA 4.108 3.982 0.126 RESID 62 (A): CA 54.129 53.374 0.755 RESID 62 (A): CB 18.002 17.957 0.045 RESID 63 (G): CA 44.912 45.590 -0.678 RESID 64 (G): N 107.906 108.336 -0.430 RESID 64 (G): CA 44.751 46.221 -1.470 RESID 65 (A): N 125.759 124.007 1.752 RESID 65 (A): HA 4.394 4.658 -0.264 RESID 65 (A): CA 51.764 51.365 0.399 RESID 65 (A): CB 19.458 21.001 -1.543 RESID 66 (I): N 118.136 119.392 -1.256 RESID 66 (I): HA 4.705 4.943 -0.238 RESID 66 (I): CA 59.670 59.543 0.127 RESID 66 (I): CB 40.415 42.378 -1.963 RESID 67 (L): N 127.715 127.798 -0.083 RESID 67 (L): HA 4.728 5.026 -0.298 RESID 67 (L): CA 53.331 53.110 0.221 RESID 67 (L): CB 44.102 45.289 -1.187 RESID 68 (W): N 129.332 128.520 0.812 RESID 68 (W): HA 5.672 5.287 0.385 RESID 68 (W): CA 54.812 56.124 -1.312 RESID 68 (W): CB 29.742 30.805 -1.063 RESID 69 (A): N 124.233 124.133 0.100 RESID 69 (A): HA 5.243 4.845 0.398 RESID 69 (A): CA 49.203 51.222 -2.019 RESID 69 (A): CB 22.138 23.078 -0.940 RESID 70 (T): N 111.459 110.743 0.716 RESID 70 (T): HA 5.152 4.899 0.253 RESID 70 (T): CA 60.495 60.302 0.193 RESID 70 (T): CB 67.570 69.033 -1.463 RESID 71 (P): HA 4.165 4.549 -0.384 RESID 71 (P): CA 64.390 64.901 -0.511 RESID 72 (D): N 112.234 117.312 -5.078 RESID 72 (D): HA 4.505 4.767 -0.262 RESID 72 (D): CA 52.827 54.169 -1.342 RESID 73 (H): N 125.389 121.347 4.042 RESID 73 (H): HA 3.796 4.486 -0.690 RESID 73 (H): CA 58.310 56.788 1.522 RESID 73 (H): CB 32.385 30.580 1.805 RESID 74 (K): N 127.412 125.972 1.440 RESID 74 (K): HA 4.661 4.749 -0.088 RESID 74 (K): CA 56.845 56.432 0.413 RESID 75 (V): N 125.726 125.753 -0.027 RESID 75 (V): HA 4.754 4.647 0.107 RESID 75 (V): CA 60.739 61.711 -0.972 RESID 75 (V): CB 35.276 31.550 3.726 RESID 76 (L): N 129.759 130.756 -0.997 RESID 76 (L): HA 3.514 3.845 -0.331 RESID 76 (L): CA 55.222 56.045 -0.823 RESID 76 (L): CB 39.052 42.100 -3.048 RESID 77 (T): N 116.138 117.600 -1.462 RESID 77 (T): HA 5.295 4.793 0.502 RESID 77 (T): CA 59.543 60.217 -0.674 RESID 78 (E): N 119.986 119.526 0.460 RESID 78 (E): HA 3.558 3.885 -0.327 RESID 78 (E): CA 57.551 58.488 -0.937 RESID 78 (E): CB 28.385 28.602 -0.217 RESID 79 (Y): N 117.251 118.140 -0.889 RESID 79 (Y): HA 4.749 4.569 0.180 RESID 79 (Y): CA 55.553 58.073 -2.520 RESID 79 (Y): CB 37.935 39.052 -1.117 RESID 80 (G): N 106.884 107.348 -0.464 RESID 80 (G): CA 42.757 44.238 -1.481 RESID 81 (W): N 125.593 123.082 2.511 RESID 81 (W): HA 4.884 5.046 -0.162 RESID 81 (W): CA 57.790 57.734 0.056 RESID 81 (W): CB 29.255 30.666 -1.411 RESID 82 (R): N 124.625 123.951 0.674 RESID 82 (R): HA 4.773 5.086 -0.313 RESID 82 (R): CA 53.895 54.524 -0.629 RESID 83 (A): N 125.891 128.694 -2.803 RESID 83 (A): HA 4.293 4.401 -0.108 RESID 83 (A): CA 51.686 52.637 -0.951 RESID 84 (A): N 125.790 126.686 -0.896 RESID 84 (A): HA 3.930 4.258 -0.328 RESID 84 (A): CB 17.269 18.637 -1.368 RESID 85 (G): N 102.306 107.591 -5.285 RESID 86 (E): N 117.564 115.999 1.565 RESID 86 (E): HA 4.414 4.500 -0.086 RESID 86 (E): CA 55.233 55.577 -0.344 RESID 86 (E): CB 30.231 30.695 -0.464 RESID 87 (L): N 119.746 122.921 -3.175 RESID 87 (L): HA 4.417 4.207 0.210 RESID 87 (L): CA 54.274 55.149 -0.875 RESID 87 (L): CB 41.471 42.413 -0.942 RESID 88 (R): N 120.899 123.262 -2.363 RESID 88 (R): HA 4.627 4.929 -0.302 RESID 88 (R): CA 52.594 54.068 -1.474 RESID 89 (K): N 119.795 125.790 -5.995 RESID 89 (K): HA 3.669 3.931 -0.262 RESID 89 (K): CA 57.770 58.317 -0.547 RESID 90 (G): N 115.070 114.379 0.691 RESID 90 (G): CA 44.499 45.350 -0.851 RESID 91 (D): N 121.652 122.095 -0.443 RESID 91 (D): HA 4.716 4.646 0.070 RESID 91 (D): CA 55.866 54.122 1.744 RESID 92 (R): N 117.826 125.606 -7.780 RESID 92 (R): HA 5.241 5.060 0.181 RESID 92 (R): CA 54.976 55.565 -0.589 RESID 92 (R): CB 31.655 31.988 -0.333 RESID 93 (V): N 115.034 118.154 -3.120 RESID 93 (V): HA 4.839 4.940 -0.101 RESID 93 (V): CA 58.222 59.008 -0.786 RESID 94 (A): N 126.192 124.524 1.668 RESID 94 (A): HA 4.271 4.140 0.131 RESID 94 (A): CA 50.975 51.389 -0.414 RESID 94 (A): CB 18.748 18.990 -0.242 RESID 95 (V): N 115.179 116.550 -1.371 RESID 95 (V): HA 5.317 4.905 0.412 RESID 95 (V): CA 57.154 58.838 -1.684 RESID 95 (V): CB 35.186 35.228 -0.042 RESID 96 (R): N 119.288 122.562 -3.274 RESID 96 (R): HA 4.230 4.689 -0.459 RESID 96 (R): CA 53.613 54.874 -1.261 RESID 96 (R): CB 31.697 31.738 -0.041 RESID 97 (D): N 131.180 126.033 5.147 RESID 97 (D): HA 4.415 4.785 -0.370 RESID 97 (D): CA 53.887 52.809 1.078 RESID 97 (D): CB 42.723 42.174 0.549 RESID 98 (V): N 126.152 126.328 -0.176 RESID 98 (V): HA 3.489 3.866 -0.377 RESID 98 (V): CA 64.431 64.186 0.245 RESID 98 (V): CB 31.047 31.846 -0.799 RESID 99 (E): N 118.883 121.643 -2.760 RESID 99 (E): HA 4.127 4.063 0.064 RESID 99 (E): CA 58.178 59.161 -0.983 RESID 99 (E): CB 29.591 29.625 -0.034 RESID 100 (T): N 106.301 109.248 -2.947 RESID 100 (T): HA 4.316 4.412 -0.096 RESID 100 (T): CA 61.407 62.027 -0.620 RESID 100 (T): CB 70.856 70.529 0.327 RESID 101 (G): N 111.204 111.893 -0.689 RESID 101 (G): CA 45.284 45.498 -0.214 RESID 102 (E): N 118.458 120.430 -1.972 RESID 102 (E): HA 4.301 4.434 -0.133 RESID 102 (E): CA 55.160 55.780 -0.620 RESID 102 (E): CB 31.769 30.969 0.800 RESID 103 (L): N 121.701 120.354 1.347 RESID 103 (L): HA 4.716 4.726 -0.010 RESID 103 (L): CA 54.930 53.788 1.142 RESID 103 (L): CB 42.346 42.930 -0.584 RESID 104 (R): N 127.157 120.425 6.732 RESID 104 (R): HA 4.403 4.853 -0.450 RESID 104 (R): CA 53.201 53.695 -0.494 RESID 104 (R): CB 32.989 34.187 -1.198 RESID 105 (Y): N 116.202 117.942 -1.740 RESID 105 (Y): HA 5.490 5.616 -0.126 RESID 105 (Y): CA 56.831 56.480 0.351 RESID 105 (Y): CB 40.116 41.491 -1.375 RESID 106 (S): N 118.250 115.415 2.835 RESID 106 (S): HA 4.807 5.102 -0.295 RESID 106 (S): CA 55.888 57.611 -1.723 RESID 106 (S): CB 66.301 66.945 -0.644 RESID 107 (V): N 122.160 122.267 -0.107 RESID 107 (V): HA 4.423 4.569 -0.146 RESID 107 (V): CA 61.369 60.785 0.584 RESID 107 (V): CB 33.633 33.586 0.047 RESID 108 (I): N 123.427 126.973 -3.546 RESID 108 (I): HA 4.100 4.245 -0.145 RESID 108 (I): CA 61.321 61.390 -0.069 RESID 108 (I): CB 37.408 38.375 -0.967 RESID 109 (R): N 130.207 126.110 4.097 RESID 109 (R): HA 4.254 4.453 -0.199 RESID 109 (R): CA 55.904 57.145 -1.241 RESID 110 (E): N 116.804 117.799 -0.995 RESID 110 (E): HA 4.274 4.607 -0.333 RESID 110 (E): CA 55.889 56.211 -0.322 RESID 110 (E): CB 33.186 33.568 -0.382 RESID 111 (V): N 125.709 127.055 -1.346 RESID 111 (V): HA 4.709 4.453 0.256 RESID 111 (V): CA 60.903 61.852 -0.949 RESID 111 (V): CB 31.927 32.635 -0.708 RESID 112 (L): N 132.638 128.282 4.356 RESID 112 (L): HA 4.741 4.783 -0.042 RESID 112 (L): CA 52.655 51.964 0.691 RESID 112 (L): CB 40.998 42.084 -1.086 RESID 113 (P): HA 4.532 4.576 -0.044 RESID 113 (P): CA 61.916 62.286 -0.370 RESID 113 (P): CB 32.608 32.458 0.150 RESID 114 (T): N 112.542 112.857 -0.315 RESID 114 (T): HA 4.973 4.660 0.313 RESID 114 (T): CA 61.865 61.333 0.532 RESID 114 (T): CB 69.345 70.239 -0.894 RESID 115 (R): N 123.213 122.094 1.119 RESID 115 (R): HA 4.694 4.706 -0.012 RESID 115 (R): CA 54.302 54.254 0.048 RESID 115 (R): CB 32.684 32.632 0.052 RESID 116 (R): N 119.004 120.611 -1.607 RESID 116 (R): HA 4.879 5.119 -0.240 RESID 116 (R): CA 54.554 54.748 -0.194 RESID 116 (R): CB 30.285 33.800 -3.515 RESID 117 (A): N 124.834 122.954 1.880 RESID 117 (A): HA 4.599 4.701 -0.102 RESID 117 (A): CA 50.434 51.011 -0.577 RESID 117 (A): CB 23.139 22.870 0.269 RESID 118 (R): N 120.885 119.185 1.700 RESID 118 (R): HA 3.925 4.532 -0.607 RESID 118 (R): CA 57.559 56.074 1.485 RESID 118 (R): CB 30.409 31.370 -0.961 RESID 119 (T): N 111.492 113.069 -1.577 RESID 119 (T): HA 5.309 5.417 -0.108 RESID 119 (T): CA 60.071 59.289 0.782 RESID 119 (T): CB 72.737 71.757 0.980 RESID 120 (F): N 113.949 119.873 -5.924 RESID 120 (F): HA 5.311 5.354 -0.043 RESID 120 (F): CA 57.898 56.156 1.742 RESID 120 (F): CB 46.203 43.575 2.628 RESID 121 (D): N 118.841 119.374 -0.533 RESID 121 (D): HA 5.352 5.584 -0.232 RESID 121 (D): CA 55.227 53.077 2.150 RESID 121 (D): CB 47.673 44.667 3.006 RESID 122 (L): N 118.637 123.668 -5.031 RESID 122 (L): HA 4.809 5.099 -0.290 RESID 122 (L): CB 45.915 45.135 0.780 RESID 123 (E): N 118.694 121.255 -2.561 RESID 123 (E): HA 4.515 4.880 -0.365 RESID 123 (E): CA 54.697 55.156 -0.459 RESID 124 (V): N 129.259 126.794 2.465 RESID 124 (V): HA 4.065 4.187 -0.122 RESID 124 (V): CA 61.193 61.919 -0.726 RESID 124 (V): CB 33.607 32.367 1.240 RESID 125 (E): N 128.432 128.095 0.337 RESID 125 (E): HA 3.672 3.920 -0.248 RESID 125 (E): CA 58.494 57.991 0.503 RESID 125 (E): CB 30.552 29.527 1.025 RESID 126 (E): N 120.993 126.313 -5.320 RESID 126 (E): HA 3.570 4.141 -0.571 RESID 126 (E): CA 61.229 59.091 2.138 RESID 126 (E): CB 29.621 29.220 0.401 RESID 127 (L): N 120.945 121.394 -0.449 RESID 127 (L): HA 4.205 4.334 -0.129 RESID 127 (L): CA 55.681 53.844 1.837 RESID 128 (H): HA 4.584 4.619 -0.035 RESID 128 (H): CA 54.566 55.242 -0.676 RESID 128 (H): CB 26.062 29.899 -3.837 RESID 129 (T): N 105.639 114.042 -8.403 RESID 129 (T): HA 4.899 4.769 0.130 RESID 129 (T): CA 58.380 61.044 -2.664 RESID 129 (T): CB 72.980 70.853 2.127 RESID 130 (L): N 111.598 120.240 -8.642 RESID 130 (L): HA 5.537 5.322 0.215 RESID 130 (L): CA 54.683 53.732 0.951 RESID 130 (L): CB 44.277 45.500 -1.223 RESID 131 (V): N 119.670 121.777 -2.107 RESID 131 (V): HA 4.830 4.770 0.060 RESID 131 (V): CA 61.285 62.494 -1.209 RESID 131 (V): CB 30.272 31.960 -1.688 RESID 132 (A): N 134.824 128.713 6.111 RESID 132 (A): HA 4.931 4.870 0.061 RESID 132 (A): CA 49.999 50.770 -0.771 RESID 132 (A): CB 21.422 21.689 -0.267 RESID 133 (E): N 118.979 125.038 -6.059 RESID 133 (E): HA 3.826 4.079 -0.253 RESID 133 (E): CA 57.065 57.753 -0.688 RESID 133 (E): CB 26.406 28.341 -1.935 RESID 134 (G): N 100.017 104.409 -4.392 RESID 134 (G): CA 45.352 46.133 -0.781 RESID 135 (V): N 122.381 119.875 2.506 RESID 135 (V): HA 4.560 4.691 -0.131 RESID 135 (V): CA 60.885 60.348 0.537 RESID 135 (V): CB 32.542 35.505 -2.963 RESID 136 (V): N 126.302 126.123 0.179 RESID 136 (V): HA 4.254 4.740 -0.486 RESID 136 (V): CA 63.608 61.554 2.054 RESID 136 (V): CB 30.519 32.651 -2.132 RESID 137 (V): N 118.757 121.220 -2.463 RESID 137 (V): HA 5.743 5.222 0.521 RESID 137 (V): CA 58.252 59.961 -1.709 RESID 137 (V): CB 36.378 35.763 0.615 RESID 138 (H): N 120.902 124.419 -3.517 RESID 138 (H): HA 4.434 4.371 0.063 RESID 138 (H): CA 56.439 57.582 -1.143 RESID 138 (H): CB 30.583 30.193 0.390 N HA C CA CB H RESID 2 (L): 9999.999 -0.104 9999.999 -0.186 -0.255 9999.999 RESID 3 (A): 9999.999 0.136 9999.999 0.617 2.104 9999.999 RESID 4 (E): 9999.999 -0.061 9999.999 -1.369 2.348 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.014 9999.999 9999.999 RESID 6 (T): 9999.999 0.073 9999.999 1.388 -0.483 9999.999 RESID 7 (R): 9999.999 0.126 9999.999 -0.245 9999.999 9999.999 RESID 8 (I): 9999.999 -0.153 9999.999 -1.247 0.020 9999.999 RESID 9 (F): 9999.999 0.129 9999.999 -0.977 0.579 9999.999 RESID 10 (D): 9999.999 0.480 9999.999 -1.085 0.692 9999.999 RESID 11 (P): 9999.999 -0.498 9999.999 -2.355 -1.234 9999.999 RESID 12 (V): 9999.999 -0.104 9999.999 -0.742 9999.999 9999.999 RESID 13 (T): 9999.999 -0.033 9999.999 -1.804 -0.863 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 0.079 9999.999 9999.999 RESID 15 (T): 9999.999 -0.316 9999.999 0.469 -1.342 9999.999 RESID 16 (T): 9999.999 0.441 9999.999 -0.025 -0.037 9999.999 RESID 17 (H): 9999.999 -0.526 9999.999 -0.265 2.985 9999.999 RESID 18 (R): 9999.999 0.079 9999.999 -0.604 -2.007 9999.999 RESID 19 (I): 9999.999 -0.168 9999.999 1.911 0.147 9999.999 RESID 20 (E): 9999.999 -0.781 9999.999 -1.434 -0.217 9999.999 RESID 21 (D): 9999.999 0.154 9999.999 -0.819 -0.743 9999.999 RESID 22 (V): 9999.999 -0.189 9999.999 -0.692 -0.167 9999.999 RESID 23 (V): 9999.999 0.232 9999.999 0.011 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.014 9999.999 9999.999 RESID 26 (R): 9999.999 -1.630 9999.999 -1.161 -1.281 9999.999 RESID 27 (K): 9999.999 -0.258 9999.999 9999.999 0.700 9999.999 RESID 28 (P): 9999.999 0.462 9999.999 -1.134 -2.695 9999.999 RESID 29 (I): 9999.999 -0.804 9999.999 1.928 -2.861 9999.999 RESID 30 (H): 9999.999 -0.278 9999.999 1.665 -3.599 9999.999 RESID 31 (V): 9999.999 0.296 9999.999 -1.586 -2.217 9999.999 RESID 32 (V): 9999.999 -0.284 9999.999 0.549 9999.999 9999.999 RESID 33 (A): 9999.999 -0.889 9999.999 -1.058 1.143 9999.999 RESID 34 (A): 9999.999 -0.004 9999.999 -0.940 9999.999 9999.999 RESID 35 (A): 9999.999 -0.049 9999.999 0.229 -1.751 9999.999 RESID 36 (K): 9999.999 0.118 9999.999 0.134 9999.999 9999.999 RESID 37 (D): 9999.999 -0.195 9999.999 -1.558 -1.849 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.654 9999.999 9999.999 RESID 39 (T): 9999.999 -0.041 9999.999 0.187 -0.182 9999.999 RESID 40 (L): 9999.999 0.161 9999.999 -0.944 -1.539 9999.999 RESID 41 (H): 9999.999 -0.394 9999.999 -0.079 1.915 9999.999 RESID 42 (A): 9999.999 1.002 9999.999 -1.472 -0.560 9999.999 RESID 43 (R): 9999.999 0.259 9999.999 -2.067 2.122 9999.999 RESID 44 (P): 9999.999 0.160 9999.999 -0.420 0.333 9999.999 RESID 45 (V): 9999.999 -0.078 9999.999 0.267 -0.915 9999.999 RESID 46 (V): 9999.999 -0.234 9999.999 -0.953 -0.112 9999.999 RESID 47 (S): 9999.999 -0.027 9999.999 0.546 0.128 9999.999 RESID 48 (W): 9999.999 -0.597 9999.999 2.316 0.331 9999.999 RESID 49 (F): 9999.999 0.066 9999.999 -0.526 -2.443 9999.999 RESID 50 (D): 9999.999 -0.392 9999.999 -0.237 -1.885 9999.999 RESID 51 (Q): 9999.999 0.334 9999.999 -0.183 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.594 9999.999 9999.999 RESID 53 (T): 9999.999 -0.131 9999.999 -0.587 -1.632 9999.999 RESID 54 (R): 9999.999 -0.232 9999.999 -0.431 0.967 9999.999 RESID 55 (D): 9999.999 -0.410 9999.999 0.011 -1.196 9999.999 RESID 56 (V): 9999.999 -0.108 9999.999 -0.591 -1.139 9999.999 RESID 57 (I): 9999.999 -0.259 9999.999 -0.628 1.110 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.624 9999.999 9999.999 RESID 59 (L): 9999.999 -0.074 9999.999 -1.329 -0.456 9999.999 RESID 60 (R): 9999.999 0.086 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 -0.024 9999.999 -1.154 -1.545 9999.999 RESID 62 (A): 9999.999 0.126 9999.999 0.755 0.045 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.678 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.470 9999.999 9999.999 RESID 65 (A): 9999.999 -0.264 9999.999 0.399 -1.543 9999.999 RESID 66 (I): 9999.999 -0.238 9999.999 0.127 -1.963 9999.999 RESID 67 (L): 9999.999 -0.298 9999.999 0.221 -1.187 9999.999 RESID 68 (W): 9999.999 0.385 9999.999 -1.312 -1.063 9999.999 RESID 69 (A): 9999.999 0.398 9999.999 -2.019 -0.940 9999.999 RESID 70 (T): 9999.999 0.253 9999.999 0.193 -1.463 9999.999 RESID 71 (P): 9999.999 -0.384 9999.999 -0.511 9999.999 9999.999 RESID 72 (D): 9999.999 -0.262 9999.999 -1.342 9999.999 9999.999 RESID 73 (H): 9999.999 -0.690 9999.999 1.522 1.805 9999.999 RESID 74 (K): 9999.999 -0.088 9999.999 0.413 9999.999 9999.999 RESID 75 (V): 9999.999 0.107 9999.999 -0.972 3.726 9999.999 RESID 76 (L): 9999.999 -0.331 9999.999 -0.823 -3.048 9999.999 RESID 77 (T): 9999.999 0.502 9999.999 -0.674 9999.999 9999.999 RESID 78 (E): 9999.999 -0.327 9999.999 -0.937 -0.217 9999.999 RESID 79 (Y): 9999.999 0.180 9999.999 -2.520 -1.117 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.481 9999.999 9999.999 RESID 81 (W): 9999.999 -0.162 9999.999 0.056 -1.411 9999.999 RESID 82 (R): 9999.999 -0.313 9999.999 -0.629 9999.999 9999.999 RESID 83 (A): 9999.999 -0.108 9999.999 -0.951 9999.999 9999.999 RESID 84 (A): 9999.999 -0.328 9999.999 9999.999 -1.368 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.086 9999.999 -0.344 -0.464 9999.999 RESID 87 (L): 9999.999 0.210 9999.999 -0.875 -0.942 9999.999 RESID 88 (R): 9999.999 -0.302 9999.999 -1.474 9999.999 9999.999 RESID 89 (K): 9999.999 -0.262 9999.999 -0.547 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.851 9999.999 9999.999 RESID 91 (D): 9999.999 0.070 9999.999 1.744 9999.999 9999.999 RESID 92 (R): 9999.999 0.181 9999.999 -0.589 -0.333 9999.999 RESID 93 (V): 9999.999 -0.101 9999.999 -0.786 9999.999 9999.999 RESID 94 (A): 9999.999 0.131 9999.999 -0.414 -0.242 9999.999 RESID 95 (V): 9999.999 0.412 9999.999 -1.684 -0.042 9999.999 RESID 96 (R): 9999.999 -0.459 9999.999 -1.261 -0.041 9999.999 RESID 97 (D): 9999.999 -0.370 9999.999 1.078 0.549 9999.999 RESID 98 (V): 9999.999 -0.377 9999.999 0.245 -0.799 9999.999 RESID 99 (E): 9999.999 0.064 9999.999 -0.983 -0.034 9999.999 RESID 100 (T): 9999.999 -0.096 9999.999 -0.620 0.327 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.214 9999.999 9999.999 RESID 102 (E): 9999.999 -0.133 9999.999 -0.620 0.800 9999.999 RESID 103 (L): 9999.999 -0.010 9999.999 1.142 -0.584 9999.999 RESID 104 (R): 9999.999 -0.450 9999.999 -0.494 -1.198 9999.999 RESID 105 (Y): 9999.999 -0.126 9999.999 0.351 -1.375 9999.999 RESID 106 (S): 9999.999 -0.295 9999.999 -1.723 -0.644 9999.999 RESID 107 (V): 9999.999 -0.146 9999.999 0.584 0.047 9999.999 RESID 108 (I): 9999.999 -0.145 9999.999 -0.069 -0.967 9999.999 RESID 109 (R): 9999.999 -0.199 9999.999 -1.241 9999.999 9999.999 RESID 110 (E): 9999.999 -0.333 9999.999 -0.322 -0.382 9999.999 RESID 111 (V): 9999.999 0.256 9999.999 -0.949 -0.708 9999.999 RESID 112 (L): 9999.999 -0.042 9999.999 0.691 -1.086 9999.999 RESID 113 (P): 9999.999 -0.044 9999.999 -0.370 0.150 9999.999 RESID 114 (T): 9999.999 0.313 9999.999 0.532 -0.894 9999.999 RESID 115 (R): 9999.999 -0.012 9999.999 0.048 0.052 9999.999 RESID 116 (R): 9999.999 -0.240 9999.999 -0.194 -3.515 9999.999 RESID 117 (A): 9999.999 -0.102 9999.999 -0.577 0.269 9999.999 RESID 118 (R): 9999.999 -0.607 9999.999 1.485 -0.961 9999.999 RESID 119 (T): 9999.999 -0.108 9999.999 0.782 0.980 9999.999 RESID 120 (F): 9999.999 -0.043 9999.999 1.742 2.628 9999.999 RESID 121 (D): 9999.999 -0.232 9999.999 2.150 3.006 9999.999 RESID 122 (L): 9999.999 -0.290 9999.999 9999.999 0.780 9999.999 RESID 123 (E): 9999.999 -0.365 9999.999 -0.459 9999.999 9999.999 RESID 124 (V): 9999.999 -0.122 9999.999 -0.726 1.240 9999.999 RESID 125 (E): 9999.999 -0.248 9999.999 0.503 1.025 9999.999 RESID 126 (E): 9999.999 -0.571 9999.999 2.138 0.401 9999.999 RESID 127 (L): 9999.999 -0.129 9999.999 1.837 9999.999 9999.999 RESID 128 (H): 9999.999 -0.035 9999.999 -0.676 -3.837 9999.999 RESID 129 (T): 9999.999 0.130 9999.999 -2.664 2.127 9999.999 RESID 130 (L): 9999.999 0.215 9999.999 0.951 -1.223 9999.999 RESID 131 (V): 9999.999 0.060 9999.999 -1.209 -1.688 9999.999 RESID 132 (A): 9999.999 0.061 9999.999 -0.771 -0.267 9999.999 RESID 133 (E): 9999.999 -0.253 9999.999 -0.688 -1.935 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.781 9999.999 9999.999 RESID 135 (V): 9999.999 -0.131 9999.999 0.537 -2.963 9999.999 RESID 136 (V): 9999.999 -0.486 9999.999 2.054 -2.132 9999.999 RESID 137 (V): 9999.999 0.521 9999.999 -1.709 0.615 9999.999 RESID 138 (H): 9999.999 0.063 9999.999 -1.143 0.390 9999.999 RMS(OBS, PRED) for N (n=130): 3.40524 ppm Std.dev. of prediction error for HA: 0.362965 ppm Average of prediction error for HA: 0.098536 (> 3*0.362965/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.37619 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.03447 ppm Average of prediction error for CA: 0.34005 (> 3*1.03447/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.08934 ppm RMS(OBS, PRED) for CB (n=102): 1.51723 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 7: Atom Original SPARTA Difference RESID 2 (L): N 122.945 121.721 1.224 RESID 2 (L): HA 5.005 5.094 -0.089 RESID 2 (L): CA 53.355 53.491 -0.136 RESID 2 (L): CB 43.858 44.589 -0.731 RESID 3 (A): N 121.232 127.078 -5.846 RESID 3 (A): HA 4.730 4.944 -0.214 RESID 3 (A): CA 52.302 51.432 0.870 RESID 3 (A): CB 21.769 19.935 1.834 RESID 4 (E): N 121.283 122.005 -0.722 RESID 4 (E): HA 4.074 3.909 0.165 RESID 4 (E): CA 57.136 58.464 -1.328 RESID 4 (E): CB 31.847 29.516 2.331 RESID 5 (G): N 119.858 115.038 4.820 RESID 5 (G): CA 44.157 45.118 -0.961 RESID 6 (T): N 117.099 116.556 0.543 RESID 6 (T): HA 4.301 4.187 0.114 RESID 6 (T): CA 65.228 63.823 1.405 RESID 6 (T): CB 68.654 69.186 -0.532 RESID 7 (R): N 130.107 127.255 2.852 RESID 7 (R): HA 4.878 4.686 0.192 RESID 7 (R): CA 55.868 56.099 -0.231 RESID 8 (I): N 123.872 122.164 1.708 RESID 8 (I): HA 4.531 4.679 -0.148 RESID 8 (I): CA 59.240 60.491 -1.251 RESID 8 (I): CB 40.450 40.491 -0.041 RESID 9 (F): N 129.317 129.573 -0.256 RESID 9 (F): HA 4.832 4.781 0.051 RESID 9 (F): CA 56.960 57.693 -0.733 RESID 9 (F): CB 40.542 39.714 0.828 RESID 10 (D): N 128.073 128.229 -0.156 RESID 10 (D): HA 5.529 4.991 0.538 RESID 10 (D): CA 49.160 50.184 -1.024 RESID 10 (D): CB 43.037 42.580 0.457 RESID 11 (P): HA 3.974 4.366 -0.392 RESID 11 (P): CA 62.348 64.630 -2.282 RESID 11 (P): CB 30.977 32.142 -1.165 RESID 12 (V): N 124.105 116.615 7.490 RESID 12 (V): HA 3.591 3.656 -0.065 RESID 12 (V): CA 64.849 65.520 -0.671 RESID 13 (T): N 107.133 109.430 -2.297 RESID 13 (T): HA 4.228 4.247 -0.019 RESID 13 (T): CA 60.944 62.836 -1.892 RESID 13 (T): CB 69.447 70.343 -0.896 RESID 14 (G): N 112.897 111.574 1.323 RESID 14 (G): CA 45.650 45.436 0.214 RESID 15 (T): N 117.286 116.085 1.201 RESID 15 (T): HA 4.276 4.653 -0.377 RESID 15 (T): CA 61.382 61.000 0.382 RESID 15 (T): CB 70.037 71.471 -1.434 RESID 16 (T): N 120.518 118.803 1.715 RESID 16 (T): HA 4.911 4.453 0.458 RESID 16 (T): CA 62.321 62.874 -0.553 RESID 16 (T): CB 69.184 69.010 0.174 RESID 17 (H): N 127.011 126.331 0.680 RESID 17 (H): HA 4.586 4.984 -0.398 RESID 17 (H): CA 54.406 54.922 -0.516 RESID 17 (H): CB 35.299 32.050 3.249 RESID 18 (R): N 120.890 123.943 -3.053 RESID 18 (R): HA 4.679 4.532 0.147 RESID 18 (R): CA 54.802 55.417 -0.615 RESID 18 (R): CB 29.657 31.580 -1.923 RESID 19 (I): N 125.005 128.134 -3.129 RESID 19 (I): HA 3.696 3.845 -0.149 RESID 19 (I): CA 66.021 64.022 1.999 RESID 19 (I): CB 37.936 37.712 0.224 RESID 20 (E): N 123.813 120.791 3.022 RESID 20 (E): HA 2.787 3.107 -0.320 RESID 20 (E): CA 57.675 59.231 -1.556 RESID 20 (E): CB 28.945 29.046 -0.101 RESID 21 (D): N 123.330 120.233 3.097 RESID 21 (D): HA 4.489 4.362 0.127 RESID 21 (D): CA 55.734 56.674 -0.940 RESID 21 (D): CB 40.038 40.657 -0.619 RESID 22 (V): N 121.407 119.811 1.596 RESID 22 (V): HA 3.303 3.542 -0.239 RESID 22 (V): CA 65.768 66.430 -0.662 RESID 22 (V): CB 31.327 31.531 -0.204 RESID 23 (V): N 116.800 120.705 -3.905 RESID 23 (V): HA 3.928 3.825 0.103 RESID 23 (V): CA 66.310 66.510 -0.200 RESID 24 (G): N 120.577 108.366 12.211 RESID 25 (G): N 103.034 108.226 -5.192 RESID 25 (G): CA 43.755 44.774 -1.019 RESID 26 (R): N 122.306 114.820 7.486 RESID 26 (R): HA 1.544 2.984 -1.440 RESID 26 (R): CA 55.119 56.182 -1.063 RESID 26 (R): CB 26.620 28.060 -1.440 RESID 27 (K): N 115.887 118.794 -2.907 RESID 27 (K): HA 4.168 4.297 -0.129 RESID 27 (K): CB 33.503 32.160 1.343 RESID 28 (P): HA 5.145 4.688 0.457 RESID 28 (P): CA 61.507 63.569 -2.062 RESID 28 (P): CB 27.787 31.690 -3.903 RESID 29 (I): N 116.657 119.734 -3.077 RESID 29 (I): HA 4.443 4.287 0.156 RESID 29 (I): CA 60.723 62.046 -1.323 RESID 29 (I): CB 38.563 38.508 0.055 RESID 30 (H): N 118.274 120.658 -2.384 RESID 30 (H): HA 5.152 5.329 -0.177 RESID 30 (H): CA 55.902 54.029 1.873 RESID 30 (H): CB 30.925 34.147 -3.222 RESID 31 (V): N 107.262 115.831 -8.569 RESID 31 (V): HA 5.212 4.850 0.362 RESID 31 (V): CA 57.692 59.233 -1.541 RESID 31 (V): CB 34.153 36.338 -2.185 RESID 32 (V): N 119.900 122.807 -2.907 RESID 32 (V): HA 4.246 4.704 -0.458 RESID 32 (V): CA 62.504 61.299 1.205 RESID 33 (A): N 128.967 130.080 -1.113 RESID 33 (A): HA 4.522 5.144 -0.622 RESID 33 (A): CA 49.594 50.003 -0.409 RESID 33 (A): CB 23.635 22.981 0.654 RESID 34 (A): N 121.236 122.071 -0.835 RESID 34 (A): HA 5.207 5.413 -0.206 RESID 34 (A): CA 49.704 50.144 -0.440 RESID 35 (A): N 125.943 123.509 2.434 RESID 35 (A): HA 4.633 4.674 -0.041 RESID 35 (A): CA 50.168 49.914 0.254 RESID 35 (A): CB 20.121 21.771 -1.650 RESID 36 (K): N 121.159 118.229 2.930 RESID 36 (K): HA 4.272 4.079 0.193 RESID 36 (K): CA 58.723 58.822 -0.099 RESID 37 (D): N 115.815 117.100 -1.285 RESID 37 (D): HA 4.526 4.724 -0.198 RESID 37 (D): CA 52.534 54.209 -1.675 RESID 37 (D): CB 39.654 41.309 -1.655 RESID 38 (G): N 107.649 107.866 -0.217 RESID 38 (G): CA 45.025 45.122 -0.097 RESID 39 (T): N 110.428 112.113 -1.685 RESID 39 (T): HA 4.265 4.416 -0.151 RESID 39 (T): CA 60.883 61.925 -1.042 RESID 39 (T): CB 70.144 71.581 -1.437 RESID 40 (L): N 120.829 124.043 -3.214 RESID 40 (L): HA 5.312 5.535 -0.223 RESID 40 (L): CA 53.146 53.987 -0.841 RESID 40 (L): CB 41.870 43.413 -1.543 RESID 41 (H): N 120.175 124.237 -4.062 RESID 41 (H): HA 4.622 5.337 -0.715 RESID 41 (H): CA 54.675 54.990 -0.315 RESID 41 (H): CB 35.374 33.687 1.687 RESID 42 (A): N 125.084 127.606 -2.522 RESID 42 (A): HA 5.530 4.496 1.034 RESID 42 (A): CA 50.934 52.494 -1.560 RESID 42 (A): CB 18.920 19.451 -0.531 RESID 43 (R): N 124.440 121.371 3.069 RESID 43 (R): HA 5.177 4.875 0.302 RESID 43 (R): CA 50.736 52.749 -2.013 RESID 43 (R): CB 35.105 32.803 2.302 RESID 44 (P): HA 4.506 3.970 0.536 RESID 44 (P): CA 61.661 62.005 -0.344 RESID 44 (P): CB 32.437 32.092 0.345 RESID 45 (V): N 119.113 120.258 -1.145 RESID 45 (V): HA 4.195 4.282 -0.087 RESID 45 (V): CA 61.770 61.516 0.254 RESID 45 (V): CB 32.099 33.022 -0.923 RESID 46 (V): N 114.811 119.750 -4.939 RESID 46 (V): HA 4.117 4.290 -0.173 RESID 46 (V): CA 59.689 60.846 -1.157 RESID 46 (V): CB 33.207 33.279 -0.072 RESID 47 (S): N 113.271 113.456 -0.185 RESID 47 (S): HA 3.992 4.207 -0.215 RESID 47 (S): CA 56.916 56.253 0.663 RESID 47 (S): CB 65.285 64.921 0.364 RESID 48 (W): N 120.998 126.130 -5.132 RESID 48 (W): HA 4.518 5.185 -0.667 RESID 48 (W): CA 58.275 56.181 2.094 RESID 48 (W): CB 32.474 32.465 0.009 RESID 49 (F): N 120.098 121.539 -1.441 RESID 49 (F): HA 5.159 5.087 0.072 RESID 49 (F): CA 55.741 56.227 -0.486 RESID 49 (F): CB 40.992 43.271 -2.279 RESID 50 (D): N 127.259 122.468 4.791 RESID 50 (D): HA 4.829 4.968 -0.139 RESID 50 (D): CA 53.464 53.237 0.227 RESID 50 (D): CB 40.713 41.902 -1.189 RESID 51 (Q): N 123.758 122.253 1.505 RESID 51 (Q): HA 4.902 4.620 0.282 RESID 51 (Q): CA 55.613 54.923 0.690 RESID 52 (G): N 108.682 109.226 -0.544 RESID 52 (G): CA 44.063 44.019 0.044 RESID 53 (T): N 118.925 111.890 7.035 RESID 53 (T): HA 4.734 4.181 0.553 RESID 53 (T): CA 62.734 62.658 0.076 RESID 53 (T): CB 67.881 66.564 1.317 RESID 54 (R): N 125.981 118.998 6.983 RESID 54 (R): HA 4.677 4.840 -0.163 RESID 54 (R): CA 53.580 53.995 -0.415 RESID 54 (R): CB 35.619 34.718 0.901 RESID 55 (D): N 119.621 120.570 -0.949 RESID 55 (D): HA 4.973 5.166 -0.193 RESID 55 (D): CA 54.236 54.680 -0.444 RESID 55 (D): CB 40.704 41.063 -0.359 RESID 56 (V): N 114.565 117.964 -3.399 RESID 56 (V): HA 4.804 4.894 -0.090 RESID 56 (V): CA 58.672 59.402 -0.730 RESID 56 (V): CB 34.813 36.051 -1.238 RESID 57 (I): N 114.855 120.983 -6.128 RESID 57 (I): HA 4.740 5.014 -0.274 RESID 57 (I): CA 58.799 59.336 -0.537 RESID 57 (I): CB 41.197 40.014 1.183 RESID 58 (G): N 107.378 109.094 -1.716 RESID 58 (G): CA 43.036 43.403 -0.367 RESID 59 (L): N 124.061 125.427 -1.366 RESID 59 (L): HA 4.677 4.806 -0.129 RESID 59 (L): CA 52.282 53.523 -1.241 RESID 59 (L): CB 42.668 42.784 -0.116 RESID 60 (R): N 124.178 125.377 -1.199 RESID 60 (R): HA 4.799 4.908 -0.109 RESID 61 (I): N 128.222 127.253 0.969 RESID 61 (I): HA 4.492 4.528 -0.036 RESID 61 (I): CA 58.741 60.152 -1.411 RESID 61 (I): CB 37.622 39.078 -1.456 RESID 62 (A): N 128.005 131.889 -3.884 RESID 62 (A): HA 4.108 3.988 0.120 RESID 62 (A): CA 54.129 53.318 0.811 RESID 62 (A): CB 18.002 17.998 0.004 RESID 63 (G): CA 44.912 45.521 -0.609 RESID 64 (G): N 107.906 108.279 -0.373 RESID 64 (G): CA 44.751 46.433 -1.682 RESID 65 (A): N 125.759 123.788 1.971 RESID 65 (A): HA 4.394 4.629 -0.235 RESID 65 (A): CA 51.764 51.338 0.426 RESID 65 (A): CB 19.458 21.430 -1.972 RESID 66 (I): N 118.136 119.586 -1.450 RESID 66 (I): HA 4.705 5.104 -0.399 RESID 66 (I): CA 59.670 59.551 0.119 RESID 66 (I): CB 40.415 42.498 -2.083 RESID 67 (L): N 127.715 127.357 0.358 RESID 67 (L): HA 4.728 4.992 -0.264 RESID 67 (L): CA 53.331 53.646 -0.315 RESID 67 (L): CB 44.102 45.807 -1.705 RESID 68 (W): N 129.332 127.855 1.477 RESID 68 (W): HA 5.672 5.516 0.156 RESID 68 (W): CA 54.812 56.080 -1.268 RESID 68 (W): CB 29.742 31.352 -1.610 RESID 69 (A): N 124.233 123.049 1.184 RESID 69 (A): HA 5.243 4.845 0.398 RESID 69 (A): CA 49.203 51.237 -2.034 RESID 69 (A): CB 22.138 23.202 -1.064 RESID 70 (T): N 111.459 110.904 0.555 RESID 70 (T): HA 5.152 4.842 0.310 RESID 70 (T): CA 60.495 60.339 0.156 RESID 70 (T): CB 67.570 68.937 -1.367 RESID 71 (P): HA 4.165 4.355 -0.190 RESID 71 (P): CA 64.390 65.598 -1.208 RESID 72 (D): N 112.234 116.530 -4.296 RESID 72 (D): HA 4.505 4.682 -0.177 RESID 72 (D): CA 52.827 54.885 -2.058 RESID 73 (H): N 125.389 119.828 5.561 RESID 73 (H): HA 3.796 4.511 -0.715 RESID 73 (H): CA 58.310 56.509 1.801 RESID 73 (H): CB 32.385 30.492 1.893 RESID 74 (K): N 127.412 125.665 1.747 RESID 74 (K): HA 4.661 4.596 0.065 RESID 74 (K): CA 56.845 56.233 0.612 RESID 75 (V): N 125.726 124.837 0.889 RESID 75 (V): HA 4.754 4.857 -0.103 RESID 75 (V): CA 60.739 61.211 -0.472 RESID 75 (V): CB 35.276 34.454 0.822 RESID 76 (L): N 129.759 129.920 -0.161 RESID 76 (L): HA 3.514 4.180 -0.666 RESID 76 (L): CA 55.222 54.337 0.885 RESID 76 (L): CB 39.052 41.937 -2.885 RESID 77 (T): N 116.138 116.924 -0.786 RESID 77 (T): HA 5.295 4.880 0.415 RESID 77 (T): CA 59.543 60.275 -0.732 RESID 78 (E): N 119.986 119.628 0.358 RESID 78 (E): HA 3.558 3.827 -0.269 RESID 78 (E): CA 57.551 58.170 -0.619 RESID 78 (E): CB 28.385 28.681 -0.296 RESID 79 (Y): N 117.251 118.330 -1.079 RESID 79 (Y): HA 4.749 4.547 0.202 RESID 79 (Y): CA 55.553 58.078 -2.525 RESID 79 (Y): CB 37.935 38.975 -1.040 RESID 80 (G): N 106.884 107.345 -0.461 RESID 80 (G): CA 42.757 44.319 -1.562 RESID 81 (W): N 125.593 123.009 2.584 RESID 81 (W): HA 4.884 5.182 -0.298 RESID 81 (W): CA 57.790 57.532 0.258 RESID 81 (W): CB 29.255 30.757 -1.502 RESID 82 (R): N 124.625 122.279 2.346 RESID 82 (R): HA 4.773 5.014 -0.241 RESID 82 (R): CA 53.895 54.050 -0.155 RESID 83 (A): N 125.891 127.293 -1.402 RESID 83 (A): HA 4.293 4.364 -0.071 RESID 83 (A): CA 51.686 52.635 -0.949 RESID 84 (A): N 125.790 125.945 -0.155 RESID 84 (A): HA 3.930 4.057 -0.127 RESID 84 (A): CB 17.269 18.585 -1.316 RESID 85 (G): N 102.306 105.803 -3.497 RESID 86 (E): N 117.564 118.340 -0.776 RESID 86 (E): HA 4.414 4.486 -0.072 RESID 86 (E): CA 55.233 55.516 -0.283 RESID 86 (E): CB 30.231 29.710 0.521 RESID 87 (L): N 119.746 122.768 -3.022 RESID 87 (L): HA 4.417 4.801 -0.384 RESID 87 (L): CA 54.274 53.378 0.896 RESID 87 (L): CB 41.471 43.034 -1.563 RESID 88 (R): N 120.899 123.623 -2.724 RESID 88 (R): HA 4.627 4.906 -0.279 RESID 88 (R): CA 52.594 53.910 -1.316 RESID 89 (K): N 119.795 124.469 -4.674 RESID 89 (K): HA 3.669 4.025 -0.356 RESID 89 (K): CA 57.770 58.001 -0.231 RESID 90 (G): N 115.070 112.622 2.448 RESID 90 (G): CA 44.499 45.364 -0.865 RESID 91 (D): N 121.652 121.245 0.407 RESID 91 (D): HA 4.716 4.775 -0.059 RESID 91 (D): CA 55.866 53.918 1.948 RESID 92 (R): N 117.826 123.684 -5.858 RESID 92 (R): HA 5.241 5.063 0.178 RESID 92 (R): CA 54.976 55.763 -0.787 RESID 92 (R): CB 31.655 31.520 0.135 RESID 93 (V): N 115.034 118.388 -3.354 RESID 93 (V): HA 4.839 4.913 -0.074 RESID 93 (V): CA 58.222 58.993 -0.771 RESID 94 (A): N 126.192 124.717 1.475 RESID 94 (A): HA 4.271 3.632 0.639 RESID 94 (A): CA 50.975 51.684 -0.709 RESID 94 (A): CB 18.748 18.769 -0.021 RESID 95 (V): N 115.179 116.659 -1.480 RESID 95 (V): HA 5.317 5.001 0.316 RESID 95 (V): CA 57.154 58.785 -1.631 RESID 95 (V): CB 35.186 35.778 -0.592 RESID 96 (R): N 119.288 122.065 -2.777 RESID 96 (R): HA 4.230 4.962 -0.732 RESID 96 (R): CA 53.613 54.331 -0.718 RESID 96 (R): CB 31.697 33.468 -1.771 RESID 97 (D): N 131.180 125.749 5.431 RESID 97 (D): HA 4.415 4.802 -0.387 RESID 97 (D): CA 53.887 52.903 0.984 RESID 97 (D): CB 42.723 42.146 0.577 RESID 98 (V): N 126.152 126.104 0.048 RESID 98 (V): HA 3.489 3.943 -0.454 RESID 98 (V): CA 64.431 64.193 0.238 RESID 98 (V): CB 31.047 31.837 -0.790 RESID 99 (E): N 118.883 121.461 -2.578 RESID 99 (E): HA 4.127 4.088 0.039 RESID 99 (E): CA 58.178 58.998 -0.820 RESID 99 (E): CB 29.591 29.798 -0.207 RESID 100 (T): N 106.301 107.909 -1.608 RESID 100 (T): HA 4.316 4.452 -0.136 RESID 100 (T): CA 61.407 62.015 -0.608 RESID 100 (T): CB 70.856 70.605 0.251 RESID 101 (G): N 111.204 111.881 -0.677 RESID 101 (G): CA 45.284 45.514 -0.230 RESID 102 (E): N 118.458 120.535 -2.077 RESID 102 (E): HA 4.301 4.395 -0.094 RESID 102 (E): CA 55.160 56.126 -0.966 RESID 102 (E): CB 31.769 30.975 0.794 RESID 103 (L): N 121.701 120.262 1.439 RESID 103 (L): HA 4.716 4.785 -0.069 RESID 103 (L): CA 54.930 53.668 1.262 RESID 103 (L): CB 42.346 42.996 -0.650 RESID 104 (R): N 127.157 119.773 7.384 RESID 104 (R): HA 4.403 5.186 -0.783 RESID 104 (R): CA 53.201 53.787 -0.586 RESID 104 (R): CB 32.989 33.880 -0.891 RESID 105 (Y): N 116.202 116.272 -0.070 RESID 105 (Y): HA 5.490 5.471 0.019 RESID 105 (Y): CA 56.831 56.643 0.188 RESID 105 (Y): CB 40.116 43.162 -3.046 RESID 106 (S): N 118.250 115.191 3.059 RESID 106 (S): HA 4.807 5.077 -0.270 RESID 106 (S): CA 55.888 57.574 -1.686 RESID 106 (S): CB 66.301 67.000 -0.699 RESID 107 (V): N 122.160 118.234 3.926 RESID 107 (V): HA 4.423 4.612 -0.189 RESID 107 (V): CA 61.369 60.754 0.615 RESID 107 (V): CB 33.633 33.332 0.301 RESID 108 (I): N 123.427 124.420 -0.993 RESID 108 (I): HA 4.100 4.253 -0.153 RESID 108 (I): CA 61.321 61.162 0.159 RESID 108 (I): CB 37.408 38.374 -0.966 RESID 109 (R): N 130.207 126.068 4.139 RESID 109 (R): HA 4.254 4.450 -0.196 RESID 109 (R): CA 55.904 57.316 -1.412 RESID 110 (E): N 116.804 117.871 -1.067 RESID 110 (E): HA 4.274 4.612 -0.338 RESID 110 (E): CA 55.889 56.215 -0.326 RESID 110 (E): CB 33.186 33.578 -0.392 RESID 111 (V): N 125.709 127.139 -1.430 RESID 111 (V): HA 4.709 4.483 0.226 RESID 111 (V): CA 60.903 61.832 -0.929 RESID 111 (V): CB 31.927 32.754 -0.827 RESID 112 (L): N 132.638 128.667 3.971 RESID 112 (L): HA 4.741 4.841 -0.100 RESID 112 (L): CA 52.655 51.564 1.091 RESID 112 (L): CB 40.998 41.806 -0.808 RESID 113 (P): HA 4.532 4.582 -0.050 RESID 113 (P): CA 61.916 62.812 -0.896 RESID 113 (P): CB 32.608 32.131 0.477 RESID 114 (T): N 112.542 112.587 -0.045 RESID 114 (T): HA 4.973 4.656 0.317 RESID 114 (T): CA 61.865 61.576 0.289 RESID 114 (T): CB 69.345 70.160 -0.815 RESID 115 (R): N 123.213 120.206 3.007 RESID 115 (R): HA 4.694 4.993 -0.299 RESID 115 (R): CA 54.302 54.352 -0.050 RESID 115 (R): CB 32.684 33.969 -1.285 RESID 116 (R): N 119.004 122.034 -3.030 RESID 116 (R): HA 4.879 4.660 0.219 RESID 116 (R): CA 54.554 56.411 -1.857 RESID 116 (R): CB 30.285 30.706 -0.421 RESID 117 (A): N 124.834 124.524 0.310 RESID 117 (A): HA 4.599 4.774 -0.175 RESID 117 (A): CA 50.434 51.040 -0.606 RESID 117 (A): CB 23.139 23.020 0.119 RESID 118 (R): N 120.885 119.272 1.613 RESID 118 (R): HA 3.925 4.723 -0.798 RESID 118 (R): CA 57.559 55.857 1.702 RESID 118 (R): CB 30.409 31.928 -1.519 RESID 119 (T): N 111.492 113.268 -1.776 RESID 119 (T): HA 5.309 5.744 -0.435 RESID 119 (T): CA 60.071 59.674 0.397 RESID 119 (T): CB 72.737 72.072 0.665 RESID 120 (F): N 113.949 119.747 -5.798 RESID 120 (F): HA 5.311 5.348 -0.037 RESID 120 (F): CA 57.898 56.363 1.535 RESID 120 (F): CB 46.203 43.483 2.720 RESID 121 (D): N 118.841 120.952 -2.111 RESID 121 (D): HA 5.352 5.468 -0.116 RESID 121 (D): CA 55.227 53.318 1.909 RESID 121 (D): CB 47.673 44.328 3.345 RESID 122 (L): N 118.637 126.723 -8.086 RESID 122 (L): HA 4.809 5.125 -0.316 RESID 122 (L): CB 45.915 45.698 0.217 RESID 123 (E): N 118.694 122.362 -3.668 RESID 123 (E): HA 4.515 4.957 -0.442 RESID 123 (E): CA 54.697 55.088 -0.391 RESID 124 (V): N 129.259 127.724 1.535 RESID 124 (V): HA 4.065 4.126 -0.061 RESID 124 (V): CA 61.193 61.827 -0.634 RESID 124 (V): CB 33.607 31.295 2.312 RESID 125 (E): N 128.432 128.161 0.271 RESID 125 (E): HA 3.672 4.128 -0.456 RESID 125 (E): CA 58.494 59.860 -1.366 RESID 125 (E): CB 30.552 29.432 1.120 RESID 126 (E): N 120.993 122.148 -1.155 RESID 126 (E): HA 3.570 4.592 -1.022 RESID 126 (E): CA 61.229 57.372 3.857 RESID 126 (E): CB 29.621 32.257 -2.636 RESID 127 (L): N 120.945 120.000 0.945 RESID 127 (L): HA 4.205 4.562 -0.357 RESID 127 (L): CA 55.681 54.031 1.650 RESID 128 (H): HA 4.584 4.262 0.322 RESID 128 (H): CA 54.566 56.286 -1.720 RESID 128 (H): CB 26.062 29.693 -3.631 RESID 129 (T): N 105.639 113.863 -8.224 RESID 129 (T): HA 4.899 4.711 0.188 RESID 129 (T): CA 58.380 60.955 -2.575 RESID 129 (T): CB 72.980 70.879 2.101 RESID 130 (L): N 111.598 120.023 -8.425 RESID 130 (L): HA 5.537 5.275 0.262 RESID 130 (L): CA 54.683 53.862 0.821 RESID 130 (L): CB 44.277 45.054 -0.777 RESID 131 (V): N 119.670 121.437 -1.767 RESID 131 (V): HA 4.830 4.663 0.167 RESID 131 (V): CA 61.285 62.431 -1.146 RESID 131 (V): CB 30.272 31.953 -1.681 RESID 132 (A): N 134.824 128.890 5.934 RESID 132 (A): HA 4.931 4.829 0.102 RESID 132 (A): CA 49.999 50.649 -0.650 RESID 132 (A): CB 21.422 21.480 -0.058 RESID 133 (E): N 118.979 124.823 -5.844 RESID 133 (E): HA 3.826 4.066 -0.240 RESID 133 (E): CA 57.065 57.713 -0.648 RESID 133 (E): CB 26.406 28.300 -1.894 RESID 134 (G): N 100.017 104.320 -4.303 RESID 134 (G): CA 45.352 45.404 -0.052 RESID 135 (V): N 122.381 121.308 1.073 RESID 135 (V): HA 4.560 4.164 0.396 RESID 135 (V): CA 60.885 62.155 -1.270 RESID 135 (V): CB 32.542 32.800 -0.258 RESID 136 (V): N 126.302 126.253 0.049 RESID 136 (V): HA 4.254 4.754 -0.500 RESID 136 (V): CA 63.608 61.560 2.048 RESID 136 (V): CB 30.519 32.823 -2.304 RESID 137 (V): N 118.757 120.742 -1.985 RESID 137 (V): HA 5.743 5.130 0.613 RESID 137 (V): CA 58.252 59.785 -1.533 RESID 137 (V): CB 36.378 35.993 0.385 RESID 138 (H): N 120.902 123.815 -2.913 RESID 138 (H): HA 4.434 4.250 0.184 RESID 138 (H): CA 56.439 57.390 -0.951 RESID 138 (H): CB 30.583 30.013 0.570 N HA C CA CB H RESID 2 (L): 9999.999 -0.089 9999.999 -0.136 -0.731 9999.999 RESID 3 (A): 9999.999 -0.214 9999.999 0.870 1.834 9999.999 RESID 4 (E): 9999.999 0.165 9999.999 -1.328 2.331 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -0.961 9999.999 9999.999 RESID 6 (T): 9999.999 0.114 9999.999 1.405 -0.532 9999.999 RESID 7 (R): 9999.999 0.192 9999.999 -0.231 9999.999 9999.999 RESID 8 (I): 9999.999 -0.148 9999.999 -1.251 -0.041 9999.999 RESID 9 (F): 9999.999 0.051 9999.999 -0.733 0.828 9999.999 RESID 10 (D): 9999.999 0.538 9999.999 -1.024 0.457 9999.999 RESID 11 (P): 9999.999 -0.392 9999.999 -2.282 -1.165 9999.999 RESID 12 (V): 9999.999 -0.065 9999.999 -0.671 9999.999 9999.999 RESID 13 (T): 9999.999 -0.019 9999.999 -1.892 -0.896 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 0.214 9999.999 9999.999 RESID 15 (T): 9999.999 -0.377 9999.999 0.382 -1.434 9999.999 RESID 16 (T): 9999.999 0.458 9999.999 -0.553 0.174 9999.999 RESID 17 (H): 9999.999 -0.398 9999.999 -0.516 3.249 9999.999 RESID 18 (R): 9999.999 0.147 9999.999 -0.615 -1.923 9999.999 RESID 19 (I): 9999.999 -0.149 9999.999 1.999 0.224 9999.999 RESID 20 (E): 9999.999 -0.320 9999.999 -1.556 -0.101 9999.999 RESID 21 (D): 9999.999 0.127 9999.999 -0.940 -0.619 9999.999 RESID 22 (V): 9999.999 -0.239 9999.999 -0.662 -0.204 9999.999 RESID 23 (V): 9999.999 0.103 9999.999 -0.200 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.019 9999.999 9999.999 RESID 26 (R): 9999.999 -1.440 9999.999 -1.063 -1.440 9999.999 RESID 27 (K): 9999.999 -0.129 9999.999 9999.999 1.343 9999.999 RESID 28 (P): 9999.999 0.457 9999.999 -2.062 -3.903 9999.999 RESID 29 (I): 9999.999 0.156 9999.999 -1.323 0.055 9999.999 RESID 30 (H): 9999.999 -0.177 9999.999 1.873 -3.222 9999.999 RESID 31 (V): 9999.999 0.362 9999.999 -1.541 -2.185 9999.999 RESID 32 (V): 9999.999 -0.458 9999.999 1.205 9999.999 9999.999 RESID 33 (A): 9999.999 -0.622 9999.999 -0.409 0.654 9999.999 RESID 34 (A): 9999.999 -0.206 9999.999 -0.440 9999.999 9999.999 RESID 35 (A): 9999.999 -0.041 9999.999 0.254 -1.650 9999.999 RESID 36 (K): 9999.999 0.193 9999.999 -0.099 9999.999 9999.999 RESID 37 (D): 9999.999 -0.198 9999.999 -1.675 -1.655 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.097 9999.999 9999.999 RESID 39 (T): 9999.999 -0.151 9999.999 -1.042 -1.437 9999.999 RESID 40 (L): 9999.999 -0.223 9999.999 -0.841 -1.543 9999.999 RESID 41 (H): 9999.999 -0.715 9999.999 -0.315 1.687 9999.999 RESID 42 (A): 9999.999 1.034 9999.999 -1.560 -0.531 9999.999 RESID 43 (R): 9999.999 0.302 9999.999 -2.013 2.302 9999.999 RESID 44 (P): 9999.999 0.536 9999.999 -0.344 0.345 9999.999 RESID 45 (V): 9999.999 -0.087 9999.999 0.254 -0.923 9999.999 RESID 46 (V): 9999.999 -0.173 9999.999 -1.157 -0.072 9999.999 RESID 47 (S): 9999.999 -0.215 9999.999 0.663 0.364 9999.999 RESID 48 (W): 9999.999 -0.667 9999.999 2.094 0.009 9999.999 RESID 49 (F): 9999.999 0.072 9999.999 -0.486 -2.279 9999.999 RESID 50 (D): 9999.999 -0.139 9999.999 0.227 -1.189 9999.999 RESID 51 (Q): 9999.999 0.282 9999.999 0.690 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 0.044 9999.999 9999.999 RESID 53 (T): 9999.999 0.553 9999.999 0.076 1.317 9999.999 RESID 54 (R): 9999.999 -0.163 9999.999 -0.415 0.901 9999.999 RESID 55 (D): 9999.999 -0.193 9999.999 -0.444 -0.359 9999.999 RESID 56 (V): 9999.999 -0.090 9999.999 -0.730 -1.238 9999.999 RESID 57 (I): 9999.999 -0.274 9999.999 -0.537 1.183 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.367 9999.999 9999.999 RESID 59 (L): 9999.999 -0.129 9999.999 -1.241 -0.116 9999.999 RESID 60 (R): 9999.999 -0.109 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 -0.036 9999.999 -1.411 -1.456 9999.999 RESID 62 (A): 9999.999 0.120 9999.999 0.811 0.004 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.609 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.682 9999.999 9999.999 RESID 65 (A): 9999.999 -0.235 9999.999 0.426 -1.972 9999.999 RESID 66 (I): 9999.999 -0.399 9999.999 0.119 -2.083 9999.999 RESID 67 (L): 9999.999 -0.264 9999.999 -0.315 -1.705 9999.999 RESID 68 (W): 9999.999 0.156 9999.999 -1.268 -1.610 9999.999 RESID 69 (A): 9999.999 0.398 9999.999 -2.034 -1.064 9999.999 RESID 70 (T): 9999.999 0.310 9999.999 0.156 -1.367 9999.999 RESID 71 (P): 9999.999 -0.190 9999.999 -1.208 9999.999 9999.999 RESID 72 (D): 9999.999 -0.177 9999.999 -2.058 9999.999 9999.999 RESID 73 (H): 9999.999 -0.715 9999.999 1.801 1.893 9999.999 RESID 74 (K): 9999.999 0.065 9999.999 0.612 9999.999 9999.999 RESID 75 (V): 9999.999 -0.103 9999.999 -0.472 0.822 9999.999 RESID 76 (L): 9999.999 -0.666 9999.999 0.885 -2.885 9999.999 RESID 77 (T): 9999.999 0.415 9999.999 -0.732 9999.999 9999.999 RESID 78 (E): 9999.999 -0.269 9999.999 -0.619 -0.296 9999.999 RESID 79 (Y): 9999.999 0.202 9999.999 -2.525 -1.040 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.562 9999.999 9999.999 RESID 81 (W): 9999.999 -0.298 9999.999 0.258 -1.502 9999.999 RESID 82 (R): 9999.999 -0.241 9999.999 -0.155 9999.999 9999.999 RESID 83 (A): 9999.999 -0.071 9999.999 -0.949 9999.999 9999.999 RESID 84 (A): 9999.999 -0.127 9999.999 9999.999 -1.316 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.072 9999.999 -0.283 0.521 9999.999 RESID 87 (L): 9999.999 -0.384 9999.999 0.896 -1.563 9999.999 RESID 88 (R): 9999.999 -0.279 9999.999 -1.316 9999.999 9999.999 RESID 89 (K): 9999.999 -0.356 9999.999 -0.231 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.865 9999.999 9999.999 RESID 91 (D): 9999.999 -0.059 9999.999 1.948 9999.999 9999.999 RESID 92 (R): 9999.999 0.178 9999.999 -0.787 0.135 9999.999 RESID 93 (V): 9999.999 -0.074 9999.999 -0.771 9999.999 9999.999 RESID 94 (A): 9999.999 0.639 9999.999 -0.709 -0.021 9999.999 RESID 95 (V): 9999.999 0.316 9999.999 -1.631 -0.592 9999.999 RESID 96 (R): 9999.999 -0.732 9999.999 -0.718 -1.771 9999.999 RESID 97 (D): 9999.999 -0.387 9999.999 0.984 0.577 9999.999 RESID 98 (V): 9999.999 -0.454 9999.999 0.238 -0.790 9999.999 RESID 99 (E): 9999.999 0.039 9999.999 -0.820 -0.207 9999.999 RESID 100 (T): 9999.999 -0.136 9999.999 -0.608 0.251 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.230 9999.999 9999.999 RESID 102 (E): 9999.999 -0.094 9999.999 -0.966 0.794 9999.999 RESID 103 (L): 9999.999 -0.069 9999.999 1.262 -0.650 9999.999 RESID 104 (R): 9999.999 -0.783 9999.999 -0.586 -0.891 9999.999 RESID 105 (Y): 9999.999 0.019 9999.999 0.188 -3.046 9999.999 RESID 106 (S): 9999.999 -0.270 9999.999 -1.686 -0.699 9999.999 RESID 107 (V): 9999.999 -0.189 9999.999 0.615 0.301 9999.999 RESID 108 (I): 9999.999 -0.153 9999.999 0.159 -0.966 9999.999 RESID 109 (R): 9999.999 -0.196 9999.999 -1.412 9999.999 9999.999 RESID 110 (E): 9999.999 -0.338 9999.999 -0.326 -0.392 9999.999 RESID 111 (V): 9999.999 0.226 9999.999 -0.929 -0.827 9999.999 RESID 112 (L): 9999.999 -0.100 9999.999 1.091 -0.808 9999.999 RESID 113 (P): 9999.999 -0.050 9999.999 -0.896 0.477 9999.999 RESID 114 (T): 9999.999 0.317 9999.999 0.289 -0.815 9999.999 RESID 115 (R): 9999.999 -0.299 9999.999 -0.050 -1.285 9999.999 RESID 116 (R): 9999.999 0.219 9999.999 -1.857 -0.421 9999.999 RESID 117 (A): 9999.999 -0.175 9999.999 -0.606 0.119 9999.999 RESID 118 (R): 9999.999 -0.798 9999.999 1.702 -1.519 9999.999 RESID 119 (T): 9999.999 -0.435 9999.999 0.397 0.665 9999.999 RESID 120 (F): 9999.999 -0.037 9999.999 1.535 2.720 9999.999 RESID 121 (D): 9999.999 -0.116 9999.999 1.909 3.345 9999.999 RESID 122 (L): 9999.999 -0.316 9999.999 9999.999 0.217 9999.999 RESID 123 (E): 9999.999 -0.442 9999.999 -0.391 9999.999 9999.999 RESID 124 (V): 9999.999 -0.061 9999.999 -0.634 2.312 9999.999 RESID 125 (E): 9999.999 -0.456 9999.999 -1.366 1.120 9999.999 RESID 126 (E): 9999.999 -1.022 9999.999 3.857 -2.636 9999.999 RESID 127 (L): 9999.999 -0.357 9999.999 1.650 9999.999 9999.999 RESID 128 (H): 9999.999 0.322 9999.999 -1.720 -3.631 9999.999 RESID 129 (T): 9999.999 0.188 9999.999 -2.575 2.101 9999.999 RESID 130 (L): 9999.999 0.262 9999.999 0.821 -0.777 9999.999 RESID 131 (V): 9999.999 0.167 9999.999 -1.146 -1.681 9999.999 RESID 132 (A): 9999.999 0.102 9999.999 -0.650 -0.058 9999.999 RESID 133 (E): 9999.999 -0.240 9999.999 -0.648 -1.894 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.052 9999.999 9999.999 RESID 135 (V): 9999.999 0.396 9999.999 -1.270 -0.258 9999.999 RESID 136 (V): 9999.999 -0.500 9999.999 2.048 -2.304 9999.999 RESID 137 (V): 9999.999 0.613 9999.999 -1.533 0.385 9999.999 RESID 138 (H): 9999.999 0.184 9999.999 -0.951 0.570 9999.999 RMS(OBS, PRED) for N (n=130): 3.51227 ppm RMS(OBS, PRED) for HA (n=149): 0.378114 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.10947 ppm Average of prediction error for CA: 0.35633 (> 3*1.10947/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.1657 ppm RMS(OBS, PRED) for CB (n=102): 1.48253 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 8: Atom Original SPARTA Difference RESID 2 (L): N 122.945 123.096 -0.151 RESID 2 (L): HA 5.005 4.920 0.085 RESID 2 (L): CA 53.355 53.700 -0.345 RESID 2 (L): CB 43.858 43.319 0.539 RESID 3 (A): N 121.232 127.247 -6.015 RESID 3 (A): HA 4.730 4.547 0.183 RESID 3 (A): CA 52.302 51.712 0.590 RESID 3 (A): CB 21.769 20.402 1.367 RESID 4 (E): N 121.283 121.262 0.021 RESID 4 (E): HA 4.074 4.136 -0.062 RESID 4 (E): CA 57.136 58.489 -1.353 RESID 4 (E): CB 31.847 29.476 2.371 RESID 5 (G): N 119.858 115.086 4.772 RESID 5 (G): CA 44.157 45.183 -1.026 RESID 6 (T): N 117.099 116.629 0.470 RESID 6 (T): HA 4.301 4.225 0.076 RESID 6 (T): CA 65.228 63.811 1.417 RESID 6 (T): CB 68.654 69.061 -0.407 RESID 7 (R): N 130.107 127.200 2.907 RESID 7 (R): HA 4.878 4.647 0.231 RESID 7 (R): CA 55.868 56.308 -0.440 RESID 8 (I): N 123.872 122.289 1.583 RESID 8 (I): HA 4.531 4.682 -0.151 RESID 8 (I): CA 59.240 60.477 -1.237 RESID 8 (I): CB 40.450 40.419 0.031 RESID 9 (F): N 129.317 129.609 -0.292 RESID 9 (F): HA 4.832 5.021 -0.189 RESID 9 (F): CA 56.960 58.699 -1.739 RESID 9 (F): CB 40.542 40.140 0.402 RESID 10 (D): N 128.073 127.122 0.951 RESID 10 (D): HA 5.529 5.099 0.430 RESID 10 (D): CA 49.160 49.776 -0.616 RESID 10 (D): CB 43.037 42.006 1.031 RESID 11 (P): HA 3.974 4.554 -0.580 RESID 11 (P): CA 62.348 65.377 -3.029 RESID 11 (P): CB 30.977 32.063 -1.086 RESID 12 (V): N 124.105 116.058 8.047 RESID 12 (V): HA 3.591 3.706 -0.115 RESID 12 (V): CA 64.849 66.039 -1.190 RESID 13 (T): N 107.133 109.042 -1.909 RESID 13 (T): HA 4.228 4.278 -0.050 RESID 13 (T): CA 60.944 62.599 -1.655 RESID 13 (T): CB 69.447 70.366 -0.919 RESID 14 (G): N 112.897 111.735 1.162 RESID 14 (G): CA 45.650 45.587 0.063 RESID 15 (T): N 117.286 115.382 1.904 RESID 15 (T): HA 4.276 4.589 -0.313 RESID 15 (T): CA 61.382 60.807 0.575 RESID 15 (T): CB 70.037 70.689 -0.652 RESID 16 (T): N 120.518 117.523 2.995 RESID 16 (T): HA 4.911 4.798 0.113 RESID 16 (T): CA 62.321 61.559 0.762 RESID 16 (T): CB 69.184 69.720 -0.536 RESID 17 (H): N 127.011 124.700 2.311 RESID 17 (H): HA 4.586 5.233 -0.647 RESID 17 (H): CA 54.406 53.979 0.427 RESID 17 (H): CB 35.299 32.567 2.732 RESID 18 (R): N 120.890 121.661 -0.771 RESID 18 (R): HA 4.679 4.447 0.232 RESID 18 (R): CA 54.802 55.254 -0.452 RESID 18 (R): CB 29.657 31.754 -2.097 RESID 19 (I): N 125.005 126.517 -1.512 RESID 19 (I): HA 3.696 3.844 -0.148 RESID 19 (I): CA 66.021 64.025 1.996 RESID 19 (I): CB 37.936 37.830 0.106 RESID 20 (E): N 123.813 119.377 4.436 RESID 20 (E): HA 2.787 3.448 -0.661 RESID 20 (E): CA 57.675 58.353 -0.678 RESID 20 (E): CB 28.945 28.710 0.235 RESID 21 (D): N 123.330 120.659 2.671 RESID 21 (D): HA 4.489 4.456 0.033 RESID 21 (D): CA 55.734 56.483 -0.749 RESID 21 (D): CB 40.038 40.832 -0.794 RESID 22 (V): N 121.407 119.730 1.677 RESID 22 (V): HA 3.303 3.600 -0.297 RESID 22 (V): CA 65.768 66.382 -0.614 RESID 22 (V): CB 31.327 31.548 -0.221 RESID 23 (V): N 116.800 120.743 -3.943 RESID 23 (V): HA 3.928 3.755 0.173 RESID 23 (V): CA 66.310 66.380 -0.070 RESID 24 (G): N 120.577 108.286 12.291 RESID 25 (G): N 103.034 108.436 -5.402 RESID 25 (G): CA 43.755 44.901 -1.146 RESID 26 (R): N 122.306 116.561 5.745 RESID 26 (R): HA 1.544 3.448 -1.904 RESID 26 (R): CA 55.119 56.415 -1.296 RESID 26 (R): CB 26.620 27.572 -0.952 RESID 27 (K): N 115.887 119.696 -3.809 RESID 27 (K): HA 4.168 4.439 -0.271 RESID 27 (K): CB 33.503 32.625 0.878 RESID 28 (P): HA 5.145 4.901 0.244 RESID 28 (P): CA 61.507 63.652 -2.145 RESID 28 (P): CB 27.787 32.210 -4.423 RESID 29 (I): N 116.657 121.183 -4.526 RESID 29 (I): HA 4.443 4.169 0.274 RESID 29 (I): CA 60.723 61.863 -1.140 RESID 29 (I): CB 38.563 39.025 -0.462 RESID 30 (H): N 118.274 122.130 -3.856 RESID 30 (H): HA 5.152 5.258 -0.106 RESID 30 (H): CA 55.902 54.311 1.591 RESID 30 (H): CB 30.925 34.346 -3.421 RESID 31 (V): N 107.262 115.416 -8.154 RESID 31 (V): HA 5.212 4.929 0.283 RESID 31 (V): CA 57.692 59.204 -1.512 RESID 31 (V): CB 34.153 36.172 -2.019 RESID 32 (V): N 119.900 122.871 -2.971 RESID 32 (V): HA 4.246 4.439 -0.193 RESID 32 (V): CA 62.504 62.445 0.059 RESID 33 (A): N 128.967 130.281 -1.314 RESID 33 (A): HA 4.522 5.355 -0.833 RESID 33 (A): CA 49.594 50.204 -0.610 RESID 33 (A): CB 23.635 22.727 0.908 RESID 34 (A): N 121.236 121.477 -0.241 RESID 34 (A): HA 5.207 5.465 -0.258 RESID 34 (A): CA 49.704 50.233 -0.529 RESID 35 (A): N 125.943 122.710 3.233 RESID 35 (A): HA 4.633 4.724 -0.091 RESID 35 (A): CA 50.168 49.828 0.340 RESID 35 (A): CB 20.121 21.226 -1.105 RESID 36 (K): N 121.159 117.185 3.974 RESID 36 (K): HA 4.272 4.156 0.116 RESID 36 (K): CA 58.723 58.586 0.137 RESID 37 (D): N 115.815 117.550 -1.735 RESID 37 (D): HA 4.526 4.698 -0.172 RESID 37 (D): CA 52.534 54.177 -1.643 RESID 37 (D): CB 39.654 41.366 -1.712 RESID 38 (G): N 107.649 107.740 -0.091 RESID 38 (G): CA 45.025 45.153 -0.128 RESID 39 (T): N 110.428 113.624 -3.196 RESID 39 (T): HA 4.265 4.560 -0.295 RESID 39 (T): CA 60.883 61.288 -0.405 RESID 39 (T): CB 70.144 71.125 -0.981 RESID 40 (L): N 120.829 123.059 -2.230 RESID 40 (L): HA 5.312 5.430 -0.118 RESID 40 (L): CA 53.146 53.867 -0.721 RESID 40 (L): CB 41.870 43.357 -1.487 RESID 41 (H): N 120.175 124.495 -4.320 RESID 41 (H): HA 4.622 5.286 -0.664 RESID 41 (H): CA 54.675 54.574 0.101 RESID 41 (H): CB 35.374 33.443 1.931 RESID 42 (A): N 125.084 127.850 -2.766 RESID 42 (A): HA 5.530 4.407 1.123 RESID 42 (A): CA 50.934 52.069 -1.135 RESID 42 (A): CB 18.920 19.459 -0.539 RESID 43 (R): N 124.440 121.706 2.734 RESID 43 (R): HA 5.177 4.908 0.269 RESID 43 (R): CA 50.736 52.724 -1.988 RESID 43 (R): CB 35.105 33.114 1.991 RESID 44 (P): HA 4.506 3.714 0.792 RESID 44 (P): CA 61.661 61.919 -0.258 RESID 44 (P): CB 32.437 32.041 0.396 RESID 45 (V): N 119.113 121.335 -2.222 RESID 45 (V): HA 4.195 4.028 0.167 RESID 45 (V): CA 61.770 61.733 0.037 RESID 45 (V): CB 32.099 32.360 -0.261 RESID 46 (V): N 114.811 119.664 -4.853 RESID 46 (V): HA 4.117 4.282 -0.165 RESID 46 (V): CA 59.689 60.918 -1.229 RESID 46 (V): CB 33.207 33.342 -0.135 RESID 47 (S): N 113.271 113.952 -0.681 RESID 47 (S): HA 3.992 4.371 -0.379 RESID 47 (S): CA 56.916 56.332 0.584 RESID 47 (S): CB 65.285 64.972 0.313 RESID 48 (W): N 120.998 126.903 -5.905 RESID 48 (W): HA 4.518 5.367 -0.849 RESID 48 (W): CA 58.275 55.632 2.643 RESID 48 (W): CB 32.474 31.189 1.285 RESID 49 (F): N 120.098 122.913 -2.815 RESID 49 (F): HA 5.159 5.200 -0.041 RESID 49 (F): CA 55.741 56.292 -0.551 RESID 49 (F): CB 40.992 43.264 -2.272 RESID 50 (D): N 127.259 123.761 3.498 RESID 50 (D): HA 4.829 5.269 -0.440 RESID 50 (D): CA 53.464 53.345 0.119 RESID 50 (D): CB 40.713 42.836 -2.123 RESID 51 (Q): N 123.758 121.641 2.117 RESID 51 (Q): HA 4.902 4.567 0.335 RESID 51 (Q): CA 55.613 55.700 -0.087 RESID 52 (G): N 108.682 107.866 0.816 RESID 52 (G): CA 44.063 44.685 -0.622 RESID 53 (T): N 118.925 115.898 3.027 RESID 53 (T): HA 4.734 4.731 0.003 RESID 53 (T): CA 62.734 63.225 -0.491 RESID 53 (T): CB 67.881 68.968 -1.087 RESID 54 (R): N 125.981 124.783 1.198 RESID 54 (R): HA 4.677 4.866 -0.189 RESID 54 (R): CA 53.580 54.046 -0.466 RESID 54 (R): CB 35.619 34.338 1.281 RESID 55 (D): N 119.621 121.168 -1.547 RESID 55 (D): HA 4.973 5.095 -0.122 RESID 55 (D): CA 54.236 54.611 -0.375 RESID 55 (D): CB 40.704 41.089 -0.385 RESID 56 (V): N 114.565 119.147 -4.582 RESID 56 (V): HA 4.804 4.957 -0.153 RESID 56 (V): CA 58.672 59.340 -0.668 RESID 56 (V): CB 34.813 35.962 -1.149 RESID 57 (I): N 114.855 120.559 -5.704 RESID 57 (I): HA 4.740 5.159 -0.419 RESID 57 (I): CA 58.799 59.281 -0.482 RESID 57 (I): CB 41.197 40.406 0.791 RESID 58 (G): N 107.378 109.410 -2.032 RESID 58 (G): CA 43.036 43.401 -0.365 RESID 59 (L): N 124.061 124.940 -0.879 RESID 59 (L): HA 4.677 4.760 -0.083 RESID 59 (L): CA 52.282 53.602 -1.320 RESID 59 (L): CB 42.668 43.210 -0.542 RESID 60 (R): N 124.178 125.500 -1.322 RESID 60 (R): HA 4.799 4.567 0.232 RESID 61 (I): N 128.222 127.773 0.449 RESID 61 (I): HA 4.492 4.371 0.121 RESID 61 (I): CA 58.741 60.057 -1.316 RESID 61 (I): CB 37.622 38.535 -0.913 RESID 62 (A): N 128.005 131.722 -3.717 RESID 62 (A): HA 4.108 3.959 0.149 RESID 62 (A): CA 54.129 53.324 0.805 RESID 62 (A): CB 18.002 18.026 -0.024 RESID 63 (G): CA 44.912 45.691 -0.779 RESID 64 (G): N 107.906 108.517 -0.611 RESID 64 (G): CA 44.751 46.152 -1.401 RESID 65 (A): N 125.759 123.015 2.744 RESID 65 (A): HA 4.394 4.753 -0.359 RESID 65 (A): CA 51.764 51.053 0.711 RESID 65 (A): CB 19.458 21.562 -2.104 RESID 66 (I): N 118.136 119.597 -1.461 RESID 66 (I): HA 4.705 4.978 -0.273 RESID 66 (I): CA 59.670 59.487 0.183 RESID 66 (I): CB 40.415 42.111 -1.696 RESID 67 (L): N 127.715 126.725 0.990 RESID 67 (L): HA 4.728 4.950 -0.222 RESID 67 (L): CA 53.331 53.187 0.144 RESID 67 (L): CB 44.102 45.173 -1.071 RESID 68 (W): N 129.332 128.646 0.686 RESID 68 (W): HA 5.672 5.551 0.121 RESID 68 (W): CA 54.812 55.698 -0.886 RESID 68 (W): CB 29.742 30.326 -0.584 RESID 69 (A): N 124.233 125.576 -1.343 RESID 69 (A): HA 5.243 5.125 0.118 RESID 69 (A): CA 49.203 50.949 -1.746 RESID 69 (A): CB 22.138 23.618 -1.480 RESID 70 (T): N 111.459 110.561 0.898 RESID 70 (T): HA 5.152 4.843 0.309 RESID 70 (T): CA 60.495 60.349 0.146 RESID 70 (T): CB 67.570 68.930 -1.360 RESID 71 (P): HA 4.165 4.555 -0.390 RESID 71 (P): CA 64.390 64.939 -0.549 RESID 72 (D): N 112.234 116.198 -3.964 RESID 72 (D): HA 4.505 4.648 -0.143 RESID 72 (D): CA 52.827 54.022 -1.195 RESID 73 (H): N 125.389 121.329 4.060 RESID 73 (H): HA 3.796 4.540 -0.744 RESID 73 (H): CA 58.310 56.653 1.657 RESID 73 (H): CB 32.385 30.547 1.838 RESID 74 (K): N 127.412 125.545 1.867 RESID 74 (K): HA 4.661 4.650 0.011 RESID 74 (K): CA 56.845 56.185 0.660 RESID 75 (V): N 125.726 125.197 0.529 RESID 75 (V): HA 4.754 4.834 -0.080 RESID 75 (V): CA 60.739 61.365 -0.626 RESID 75 (V): CB 35.276 34.161 1.115 RESID 76 (L): N 129.759 128.619 1.140 RESID 76 (L): HA 3.514 4.324 -0.810 RESID 76 (L): CA 55.222 53.881 1.341 RESID 76 (L): CB 39.052 42.608 -3.556 RESID 77 (T): N 116.138 116.966 -0.828 RESID 77 (T): HA 5.295 4.847 0.448 RESID 77 (T): CA 59.543 60.164 -0.621 RESID 78 (E): N 119.986 119.771 0.215 RESID 78 (E): HA 3.558 3.878 -0.320 RESID 78 (E): CA 57.551 58.502 -0.951 RESID 78 (E): CB 28.385 28.828 -0.443 RESID 79 (Y): N 117.251 120.127 -2.876 RESID 79 (Y): HA 4.749 4.618 0.131 RESID 79 (Y): CA 55.553 57.845 -2.292 RESID 79 (Y): CB 37.935 38.635 -0.700 RESID 80 (G): N 106.884 107.697 -0.813 RESID 80 (G): CA 42.757 44.387 -1.630 RESID 81 (W): N 125.593 122.898 2.695 RESID 81 (W): HA 4.884 5.162 -0.278 RESID 81 (W): CA 57.790 58.008 -0.218 RESID 81 (W): CB 29.255 30.016 -0.761 RESID 82 (R): N 124.625 123.533 1.092 RESID 82 (R): HA 4.773 4.992 -0.219 RESID 82 (R): CA 53.895 54.132 -0.237 RESID 83 (A): N 125.891 127.463 -1.572 RESID 83 (A): HA 4.293 4.494 -0.201 RESID 83 (A): CA 51.686 52.627 -0.941 RESID 84 (A): N 125.790 126.493 -0.703 RESID 84 (A): HA 3.930 4.007 -0.077 RESID 84 (A): CB 17.269 18.441 -1.172 RESID 85 (G): N 102.306 104.945 -2.639 RESID 86 (E): N 117.564 118.135 -0.571 RESID 86 (E): HA 4.414 4.417 -0.003 RESID 86 (E): CA 55.233 56.467 -1.234 RESID 86 (E): CB 30.231 30.190 0.041 RESID 87 (L): N 119.746 121.801 -2.055 RESID 87 (L): HA 4.417 4.771 -0.354 RESID 87 (L): CA 54.274 53.444 0.830 RESID 87 (L): CB 41.471 43.863 -2.392 RESID 88 (R): N 120.899 122.280 -1.381 RESID 88 (R): HA 4.627 5.012 -0.385 RESID 88 (R): CA 52.594 53.769 -1.175 RESID 89 (K): N 119.795 124.402 -4.607 RESID 89 (K): HA 3.669 4.145 -0.476 RESID 89 (K): CA 57.770 57.108 0.662 RESID 90 (G): N 115.070 110.495 4.575 RESID 90 (G): CA 44.499 45.423 -0.924 RESID 91 (D): N 121.652 120.966 0.686 RESID 91 (D): HA 4.716 4.791 -0.075 RESID 91 (D): CA 55.866 53.913 1.953 RESID 92 (R): N 117.826 122.434 -4.608 RESID 92 (R): HA 5.241 5.128 0.113 RESID 92 (R): CA 54.976 55.671 -0.695 RESID 92 (R): CB 31.655 31.917 -0.262 RESID 93 (V): N 115.034 118.434 -3.400 RESID 93 (V): HA 4.839 4.949 -0.110 RESID 93 (V): CA 58.222 59.060 -0.838 RESID 94 (A): N 126.192 124.694 1.498 RESID 94 (A): HA 4.271 4.045 0.226 RESID 94 (A): CA 50.975 51.384 -0.409 RESID 94 (A): CB 18.748 19.025 -0.277 RESID 95 (V): N 115.179 116.512 -1.333 RESID 95 (V): HA 5.317 4.825 0.492 RESID 95 (V): CA 57.154 58.530 -1.376 RESID 95 (V): CB 35.186 35.570 -0.384 RESID 96 (R): N 119.288 123.552 -4.264 RESID 96 (R): HA 4.230 4.535 -0.305 RESID 96 (R): CA 53.613 55.328 -1.715 RESID 96 (R): CB 31.697 31.405 0.292 RESID 97 (D): N 131.180 125.524 5.656 RESID 97 (D): HA 4.415 4.832 -0.417 RESID 97 (D): CA 53.887 52.977 0.910 RESID 97 (D): CB 42.723 42.173 0.550 RESID 98 (V): N 126.152 125.690 0.462 RESID 98 (V): HA 3.489 3.754 -0.265 RESID 98 (V): CA 64.431 66.185 -1.754 RESID 98 (V): CB 31.047 31.380 -0.333 RESID 99 (E): N 118.883 120.814 -1.931 RESID 99 (E): HA 4.127 4.072 0.055 RESID 99 (E): CA 58.178 59.201 -1.023 RESID 99 (E): CB 29.591 29.679 -0.088 RESID 100 (T): N 106.301 109.534 -3.233 RESID 100 (T): HA 4.316 4.396 -0.080 RESID 100 (T): CA 61.407 62.192 -0.785 RESID 100 (T): CB 70.856 70.439 0.417 RESID 101 (G): N 111.204 111.949 -0.745 RESID 101 (G): CA 45.284 45.573 -0.289 RESID 102 (E): N 118.458 120.313 -1.855 RESID 102 (E): HA 4.301 4.499 -0.198 RESID 102 (E): CA 55.160 55.733 -0.573 RESID 102 (E): CB 31.769 31.000 0.769 RESID 103 (L): N 121.701 120.391 1.310 RESID 103 (L): HA 4.716 4.637 0.079 RESID 103 (L): CA 54.930 53.835 1.095 RESID 103 (L): CB 42.346 42.962 -0.616 RESID 104 (R): N 127.157 120.187 6.970 RESID 104 (R): HA 4.403 4.925 -0.522 RESID 104 (R): CA 53.201 53.842 -0.641 RESID 104 (R): CB 32.989 33.878 -0.889 RESID 105 (Y): N 116.202 118.456 -2.254 RESID 105 (Y): HA 5.490 5.519 -0.029 RESID 105 (Y): CA 56.831 56.984 -0.153 RESID 105 (Y): CB 40.116 41.472 -1.356 RESID 106 (S): N 118.250 115.358 2.892 RESID 106 (S): HA 4.807 5.064 -0.257 RESID 106 (S): CA 55.888 57.630 -1.742 RESID 106 (S): CB 66.301 66.953 -0.652 RESID 107 (V): N 122.160 122.357 -0.197 RESID 107 (V): HA 4.423 4.561 -0.138 RESID 107 (V): CA 61.369 61.694 -0.325 RESID 107 (V): CB 33.633 32.757 0.876 RESID 108 (I): N 123.427 125.475 -2.048 RESID 108 (I): HA 4.100 4.259 -0.159 RESID 108 (I): CA 61.321 61.211 0.110 RESID 108 (I): CB 37.408 38.555 -1.147 RESID 109 (R): N 130.207 123.449 6.758 RESID 109 (R): HA 4.254 4.697 -0.443 RESID 109 (R): CA 55.904 56.663 -0.759 RESID 110 (E): N 116.804 117.391 -0.587 RESID 110 (E): HA 4.274 4.640 -0.366 RESID 110 (E): CA 55.889 56.208 -0.319 RESID 110 (E): CB 33.186 33.608 -0.422 RESID 111 (V): N 125.709 127.262 -1.553 RESID 111 (V): HA 4.709 4.602 0.107 RESID 111 (V): CA 60.903 61.588 -0.685 RESID 111 (V): CB 31.927 33.117 -1.190 RESID 112 (L): N 132.638 128.395 4.243 RESID 112 (L): HA 4.741 4.827 -0.086 RESID 112 (L): CA 52.655 52.007 0.648 RESID 112 (L): CB 40.998 42.726 -1.728 RESID 113 (P): HA 4.532 4.644 -0.112 RESID 113 (P): CA 61.916 62.294 -0.378 RESID 113 (P): CB 32.608 32.482 0.126 RESID 114 (T): N 112.542 112.457 0.085 RESID 114 (T): HA 4.973 4.844 0.129 RESID 114 (T): CA 61.865 61.130 0.735 RESID 114 (T): CB 69.345 70.494 -1.149 RESID 115 (R): N 123.213 120.133 3.080 RESID 115 (R): HA 4.694 4.970 -0.276 RESID 115 (R): CA 54.302 54.344 -0.042 RESID 115 (R): CB 32.684 33.947 -1.263 RESID 116 (R): N 119.004 121.745 -2.741 RESID 116 (R): HA 4.879 4.561 0.318 RESID 116 (R): CA 54.554 56.538 -1.984 RESID 116 (R): CB 30.285 30.586 -0.301 RESID 117 (A): N 124.834 124.814 0.020 RESID 117 (A): HA 4.599 4.705 -0.106 RESID 117 (A): CA 50.434 50.918 -0.484 RESID 117 (A): CB 23.139 23.038 0.101 RESID 118 (R): N 120.885 119.041 1.844 RESID 118 (R): HA 3.925 4.645 -0.720 RESID 118 (R): CA 57.559 55.713 1.846 RESID 118 (R): CB 30.409 31.248 -0.839 RESID 119 (T): N 111.492 113.292 -1.800 RESID 119 (T): HA 5.309 5.365 -0.056 RESID 119 (T): CA 60.071 59.427 0.644 RESID 119 (T): CB 72.737 71.541 1.196 RESID 120 (F): N 113.949 120.231 -6.282 RESID 120 (F): HA 5.311 5.312 -0.001 RESID 120 (F): CA 57.898 56.114 1.784 RESID 120 (F): CB 46.203 43.640 2.563 RESID 121 (D): N 118.841 120.727 -1.886 RESID 121 (D): HA 5.352 5.099 0.253 RESID 121 (D): CA 55.227 54.136 1.091 RESID 121 (D): CB 47.673 44.087 3.586 RESID 122 (L): N 118.637 127.114 -8.477 RESID 122 (L): HA 4.809 5.136 -0.327 RESID 122 (L): CB 45.915 44.746 1.169 RESID 123 (E): N 118.694 125.077 -6.383 RESID 123 (E): HA 4.515 4.505 0.010 RESID 123 (E): CA 54.697 55.855 -1.158 RESID 124 (V): N 129.259 126.295 2.964 RESID 124 (V): HA 4.065 4.407 -0.342 RESID 124 (V): CA 61.193 61.068 0.125 RESID 124 (V): CB 33.607 33.441 0.166 RESID 125 (E): N 128.432 128.068 0.364 RESID 125 (E): HA 3.672 4.141 -0.469 RESID 125 (E): CA 58.494 60.118 -1.624 RESID 125 (E): CB 30.552 29.528 1.024 RESID 126 (E): N 120.993 121.111 -0.118 RESID 126 (E): HA 3.570 4.713 -1.143 RESID 126 (E): CA 61.229 57.573 3.656 RESID 126 (E): CB 29.621 32.706 -3.085 RESID 127 (L): N 120.945 120.381 0.564 RESID 127 (L): HA 4.205 4.424 -0.219 RESID 127 (L): CA 55.681 53.837 1.844 RESID 128 (H): HA 4.584 4.404 0.180 RESID 128 (H): CA 54.566 56.846 -2.280 RESID 128 (H): CB 26.062 29.486 -3.424 RESID 129 (T): N 105.639 114.511 -8.872 RESID 129 (T): HA 4.899 5.020 -0.121 RESID 129 (T): CA 58.380 61.055 -2.675 RESID 129 (T): CB 72.980 71.167 1.813 RESID 130 (L): N 111.598 120.871 -9.273 RESID 130 (L): HA 5.537 5.403 0.134 RESID 130 (L): CA 54.683 53.741 0.942 RESID 130 (L): CB 44.277 45.294 -1.017 RESID 131 (V): N 119.670 121.547 -1.877 RESID 131 (V): HA 4.830 4.453 0.377 RESID 131 (V): CA 61.285 62.609 -1.324 RESID 131 (V): CB 30.272 31.629 -1.357 RESID 132 (A): N 134.824 129.028 5.796 RESID 132 (A): HA 4.931 4.930 0.001 RESID 132 (A): CA 49.999 50.645 -0.646 RESID 132 (A): CB 21.422 21.682 -0.260 RESID 133 (E): N 118.979 125.174 -6.195 RESID 133 (E): HA 3.826 4.064 -0.238 RESID 133 (E): CA 57.065 57.706 -0.641 RESID 133 (E): CB 26.406 28.284 -1.878 RESID 134 (G): N 100.017 104.353 -4.336 RESID 134 (G): CA 45.352 45.479 -0.127 RESID 135 (V): N 122.381 122.525 -0.144 RESID 135 (V): HA 4.560 4.387 0.173 RESID 135 (V): CA 60.885 61.228 -0.343 RESID 135 (V): CB 32.542 33.556 -1.014 RESID 136 (V): N 126.302 126.672 -0.370 RESID 136 (V): HA 4.254 4.830 -0.576 RESID 136 (V): CA 63.608 61.594 2.014 RESID 136 (V): CB 30.519 32.820 -2.301 RESID 137 (V): N 118.757 120.609 -1.852 RESID 137 (V): HA 5.743 5.176 0.567 RESID 137 (V): CA 58.252 59.750 -1.498 RESID 137 (V): CB 36.378 35.884 0.494 RESID 138 (H): N 120.902 123.557 -2.655 RESID 138 (H): HA 4.434 4.282 0.152 RESID 138 (H): CA 56.439 57.352 -0.913 RESID 138 (H): CB 30.583 30.129 0.454 N HA C CA CB H RESID 2 (L): 9999.999 0.085 9999.999 -0.345 0.539 9999.999 RESID 3 (A): 9999.999 0.183 9999.999 0.590 1.367 9999.999 RESID 4 (E): 9999.999 -0.062 9999.999 -1.353 2.371 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.026 9999.999 9999.999 RESID 6 (T): 9999.999 0.076 9999.999 1.417 -0.407 9999.999 RESID 7 (R): 9999.999 0.231 9999.999 -0.440 9999.999 9999.999 RESID 8 (I): 9999.999 -0.151 9999.999 -1.237 0.031 9999.999 RESID 9 (F): 9999.999 -0.189 9999.999 -1.739 0.402 9999.999 RESID 10 (D): 9999.999 0.430 9999.999 -0.616 1.031 9999.999 RESID 11 (P): 9999.999 -0.580 9999.999 -3.029 -1.086 9999.999 RESID 12 (V): 9999.999 -0.115 9999.999 -1.190 9999.999 9999.999 RESID 13 (T): 9999.999 -0.050 9999.999 -1.655 -0.919 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 0.063 9999.999 9999.999 RESID 15 (T): 9999.999 -0.313 9999.999 0.575 -0.652 9999.999 RESID 16 (T): 9999.999 0.113 9999.999 0.762 -0.536 9999.999 RESID 17 (H): 9999.999 -0.647 9999.999 0.427 2.732 9999.999 RESID 18 (R): 9999.999 0.232 9999.999 -0.452 -2.097 9999.999 RESID 19 (I): 9999.999 -0.148 9999.999 1.996 0.106 9999.999 RESID 20 (E): 9999.999 -0.661 9999.999 -0.678 0.235 9999.999 RESID 21 (D): 9999.999 0.033 9999.999 -0.749 -0.794 9999.999 RESID 22 (V): 9999.999 -0.297 9999.999 -0.614 -0.221 9999.999 RESID 23 (V): 9999.999 0.173 9999.999 -0.070 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.146 9999.999 9999.999 RESID 26 (R): 9999.999 -1.904 9999.999 -1.296 -0.952 9999.999 RESID 27 (K): 9999.999 -0.271 9999.999 9999.999 0.878 9999.999 RESID 28 (P): 9999.999 0.244 9999.999 -2.145 -4.423 9999.999 RESID 29 (I): 9999.999 0.274 9999.999 -1.140 -0.462 9999.999 RESID 30 (H): 9999.999 -0.106 9999.999 1.591 -3.421 9999.999 RESID 31 (V): 9999.999 0.283 9999.999 -1.512 -2.019 9999.999 RESID 32 (V): 9999.999 -0.193 9999.999 0.059 9999.999 9999.999 RESID 33 (A): 9999.999 -0.833 9999.999 -0.610 0.908 9999.999 RESID 34 (A): 9999.999 -0.258 9999.999 -0.529 9999.999 9999.999 RESID 35 (A): 9999.999 -0.091 9999.999 0.340 -1.105 9999.999 RESID 36 (K): 9999.999 0.116 9999.999 0.137 9999.999 9999.999 RESID 37 (D): 9999.999 -0.172 9999.999 -1.643 -1.712 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.128 9999.999 9999.999 RESID 39 (T): 9999.999 -0.295 9999.999 -0.405 -0.981 9999.999 RESID 40 (L): 9999.999 -0.118 9999.999 -0.721 -1.487 9999.999 RESID 41 (H): 9999.999 -0.664 9999.999 0.101 1.931 9999.999 RESID 42 (A): 9999.999 1.123 9999.999 -1.135 -0.539 9999.999 RESID 43 (R): 9999.999 0.269 9999.999 -1.988 1.991 9999.999 RESID 44 (P): 9999.999 0.792 9999.999 -0.258 0.396 9999.999 RESID 45 (V): 9999.999 0.167 9999.999 0.037 -0.261 9999.999 RESID 46 (V): 9999.999 -0.165 9999.999 -1.229 -0.135 9999.999 RESID 47 (S): 9999.999 -0.379 9999.999 0.584 0.313 9999.999 RESID 48 (W): 9999.999 -0.849 9999.999 2.643 1.285 9999.999 RESID 49 (F): 9999.999 -0.041 9999.999 -0.551 -2.272 9999.999 RESID 50 (D): 9999.999 -0.440 9999.999 0.119 -2.123 9999.999 RESID 51 (Q): 9999.999 0.335 9999.999 -0.087 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.622 9999.999 9999.999 RESID 53 (T): 9999.999 0.003 9999.999 -0.491 -1.087 9999.999 RESID 54 (R): 9999.999 -0.189 9999.999 -0.466 1.281 9999.999 RESID 55 (D): 9999.999 -0.122 9999.999 -0.375 -0.385 9999.999 RESID 56 (V): 9999.999 -0.153 9999.999 -0.668 -1.149 9999.999 RESID 57 (I): 9999.999 -0.419 9999.999 -0.482 0.791 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.365 9999.999 9999.999 RESID 59 (L): 9999.999 -0.083 9999.999 -1.320 -0.542 9999.999 RESID 60 (R): 9999.999 0.232 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.121 9999.999 -1.316 -0.913 9999.999 RESID 62 (A): 9999.999 0.149 9999.999 0.805 -0.024 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.779 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.401 9999.999 9999.999 RESID 65 (A): 9999.999 -0.359 9999.999 0.711 -2.104 9999.999 RESID 66 (I): 9999.999 -0.273 9999.999 0.183 -1.696 9999.999 RESID 67 (L): 9999.999 -0.222 9999.999 0.144 -1.071 9999.999 RESID 68 (W): 9999.999 0.121 9999.999 -0.886 -0.584 9999.999 RESID 69 (A): 9999.999 0.118 9999.999 -1.746 -1.480 9999.999 RESID 70 (T): 9999.999 0.309 9999.999 0.146 -1.360 9999.999 RESID 71 (P): 9999.999 -0.390 9999.999 -0.549 9999.999 9999.999 RESID 72 (D): 9999.999 -0.143 9999.999 -1.195 9999.999 9999.999 RESID 73 (H): 9999.999 -0.744 9999.999 1.657 1.838 9999.999 RESID 74 (K): 9999.999 0.011 9999.999 0.660 9999.999 9999.999 RESID 75 (V): 9999.999 -0.080 9999.999 -0.626 1.115 9999.999 RESID 76 (L): 9999.999 -0.810 9999.999 1.341 -3.556 9999.999 RESID 77 (T): 9999.999 0.448 9999.999 -0.621 9999.999 9999.999 RESID 78 (E): 9999.999 -0.320 9999.999 -0.951 -0.443 9999.999 RESID 79 (Y): 9999.999 0.131 9999.999 -2.292 -0.700 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.630 9999.999 9999.999 RESID 81 (W): 9999.999 -0.278 9999.999 -0.218 -0.761 9999.999 RESID 82 (R): 9999.999 -0.219 9999.999 -0.237 9999.999 9999.999 RESID 83 (A): 9999.999 -0.201 9999.999 -0.941 9999.999 9999.999 RESID 84 (A): 9999.999 -0.077 9999.999 9999.999 -1.172 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.003 9999.999 -1.234 0.041 9999.999 RESID 87 (L): 9999.999 -0.354 9999.999 0.830 -2.392 9999.999 RESID 88 (R): 9999.999 -0.385 9999.999 -1.175 9999.999 9999.999 RESID 89 (K): 9999.999 -0.476 9999.999 0.662 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.924 9999.999 9999.999 RESID 91 (D): 9999.999 -0.075 9999.999 1.953 9999.999 9999.999 RESID 92 (R): 9999.999 0.113 9999.999 -0.695 -0.262 9999.999 RESID 93 (V): 9999.999 -0.110 9999.999 -0.838 9999.999 9999.999 RESID 94 (A): 9999.999 0.226 9999.999 -0.409 -0.277 9999.999 RESID 95 (V): 9999.999 0.492 9999.999 -1.376 -0.384 9999.999 RESID 96 (R): 9999.999 -0.305 9999.999 -1.715 0.292 9999.999 RESID 97 (D): 9999.999 -0.417 9999.999 0.910 0.550 9999.999 RESID 98 (V): 9999.999 -0.265 9999.999 -1.754 -0.333 9999.999 RESID 99 (E): 9999.999 0.055 9999.999 -1.023 -0.088 9999.999 RESID 100 (T): 9999.999 -0.080 9999.999 -0.785 0.417 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.289 9999.999 9999.999 RESID 102 (E): 9999.999 -0.198 9999.999 -0.573 0.769 9999.999 RESID 103 (L): 9999.999 0.079 9999.999 1.095 -0.616 9999.999 RESID 104 (R): 9999.999 -0.522 9999.999 -0.641 -0.889 9999.999 RESID 105 (Y): 9999.999 -0.029 9999.999 -0.153 -1.356 9999.999 RESID 106 (S): 9999.999 -0.257 9999.999 -1.742 -0.652 9999.999 RESID 107 (V): 9999.999 -0.138 9999.999 -0.325 0.876 9999.999 RESID 108 (I): 9999.999 -0.159 9999.999 0.110 -1.147 9999.999 RESID 109 (R): 9999.999 -0.443 9999.999 -0.759 9999.999 9999.999 RESID 110 (E): 9999.999 -0.366 9999.999 -0.319 -0.422 9999.999 RESID 111 (V): 9999.999 0.107 9999.999 -0.685 -1.190 9999.999 RESID 112 (L): 9999.999 -0.086 9999.999 0.648 -1.728 9999.999 RESID 113 (P): 9999.999 -0.112 9999.999 -0.378 0.126 9999.999 RESID 114 (T): 9999.999 0.129 9999.999 0.735 -1.149 9999.999 RESID 115 (R): 9999.999 -0.276 9999.999 -0.042 -1.263 9999.999 RESID 116 (R): 9999.999 0.318 9999.999 -1.984 -0.301 9999.999 RESID 117 (A): 9999.999 -0.106 9999.999 -0.484 0.101 9999.999 RESID 118 (R): 9999.999 -0.720 9999.999 1.846 -0.839 9999.999 RESID 119 (T): 9999.999 -0.056 9999.999 0.644 1.196 9999.999 RESID 120 (F): 9999.999 -0.001 9999.999 1.784 2.563 9999.999 RESID 121 (D): 9999.999 0.253 9999.999 1.091 3.586 9999.999 RESID 122 (L): 9999.999 -0.327 9999.999 9999.999 1.169 9999.999 RESID 123 (E): 9999.999 0.010 9999.999 -1.158 9999.999 9999.999 RESID 124 (V): 9999.999 -0.342 9999.999 0.125 0.166 9999.999 RESID 125 (E): 9999.999 -0.469 9999.999 -1.624 1.024 9999.999 RESID 126 (E): 9999.999 -1.143 9999.999 3.656 -3.085 9999.999 RESID 127 (L): 9999.999 -0.219 9999.999 1.844 9999.999 9999.999 RESID 128 (H): 9999.999 0.180 9999.999 -2.280 -3.424 9999.999 RESID 129 (T): 9999.999 -0.121 9999.999 -2.675 1.813 9999.999 RESID 130 (L): 9999.999 0.134 9999.999 0.942 -1.017 9999.999 RESID 131 (V): 9999.999 0.377 9999.999 -1.324 -1.357 9999.999 RESID 132 (A): 9999.999 0.001 9999.999 -0.646 -0.260 9999.999 RESID 133 (E): 9999.999 -0.238 9999.999 -0.641 -1.878 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.127 9999.999 9999.999 RESID 135 (V): 9999.999 0.173 9999.999 -0.343 -1.014 9999.999 RESID 136 (V): 9999.999 -0.576 9999.999 2.014 -2.301 9999.999 RESID 137 (V): 9999.999 0.567 9999.999 -1.498 0.494 9999.999 RESID 138 (H): 9999.999 0.152 9999.999 -0.913 0.454 9999.999 RMS(OBS, PRED) for N (n=130): 3.55257 ppm Std.dev. of prediction error for HA: 0.385875 ppm Average of prediction error for HA: 0.109184 (> 3*0.385875/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.401125 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.10943 ppm Average of prediction error for CA: 0.362161 (> 3*1.10943/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.16748 ppm RMS(OBS, PRED) for CB (n=102): 1.44376 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 9: Atom Original SPARTA Difference RESID 2 (L): N 122.945 121.979 0.966 RESID 2 (L): HA 5.005 5.149 -0.144 RESID 2 (L): CA 53.355 53.620 -0.265 RESID 2 (L): CB 43.858 44.226 -0.368 RESID 3 (A): N 121.232 127.143 -5.911 RESID 3 (A): HA 4.730 4.561 0.169 RESID 3 (A): CA 52.302 51.426 0.876 RESID 3 (A): CB 21.769 20.103 1.666 RESID 4 (E): N 121.283 121.662 -0.379 RESID 4 (E): HA 4.074 4.135 -0.061 RESID 4 (E): CA 57.136 58.538 -1.402 RESID 4 (E): CB 31.847 29.515 2.332 RESID 5 (G): N 119.858 115.158 4.700 RESID 5 (G): CA 44.157 45.158 -1.001 RESID 6 (T): N 117.099 116.369 0.730 RESID 6 (T): HA 4.301 4.240 0.061 RESID 6 (T): CA 65.228 63.851 1.377 RESID 6 (T): CB 68.654 69.119 -0.465 RESID 7 (R): N 130.107 127.378 2.729 RESID 7 (R): HA 4.878 4.702 0.176 RESID 7 (R): CA 55.868 56.109 -0.241 RESID 8 (I): N 123.872 122.191 1.681 RESID 8 (I): HA 4.531 4.683 -0.152 RESID 8 (I): CA 59.240 60.496 -1.256 RESID 8 (I): CB 40.450 40.341 0.109 RESID 9 (F): N 129.317 129.547 -0.230 RESID 9 (F): HA 4.832 4.989 -0.157 RESID 9 (F): CA 56.960 57.932 -0.972 RESID 9 (F): CB 40.542 39.704 0.838 RESID 10 (D): N 128.073 127.913 0.160 RESID 10 (D): HA 5.529 5.006 0.523 RESID 10 (D): CA 49.160 49.060 0.100 RESID 10 (D): CB 43.037 41.927 1.110 RESID 11 (P): HA 3.974 4.352 -0.378 RESID 11 (P): CA 62.348 65.119 -2.771 RESID 11 (P): CB 30.977 32.078 -1.101 RESID 12 (V): N 124.105 116.091 8.014 RESID 12 (V): HA 3.591 3.657 -0.066 RESID 12 (V): CA 64.849 65.887 -1.038 RESID 13 (T): N 107.133 109.473 -2.340 RESID 13 (T): HA 4.228 4.244 -0.016 RESID 13 (T): CA 60.944 62.939 -1.995 RESID 13 (T): CB 69.447 70.336 -0.889 RESID 14 (G): N 112.897 111.660 1.237 RESID 14 (G): CA 45.650 45.661 -0.011 RESID 15 (T): N 117.286 115.673 1.613 RESID 15 (T): HA 4.276 4.812 -0.536 RESID 15 (T): CA 61.382 60.809 0.573 RESID 15 (T): CB 70.037 71.020 -0.983 RESID 16 (T): N 120.518 116.900 3.618 RESID 16 (T): HA 4.911 4.951 -0.040 RESID 16 (T): CA 62.321 61.723 0.598 RESID 16 (T): CB 69.184 69.685 -0.501 RESID 17 (H): N 127.011 126.028 0.983 RESID 17 (H): HA 4.586 5.105 -0.519 RESID 17 (H): CA 54.406 54.667 -0.261 RESID 17 (H): CB 35.299 32.284 3.015 RESID 18 (R): N 120.890 124.330 -3.440 RESID 18 (R): HA 4.679 4.584 0.095 RESID 18 (R): CA 54.802 55.432 -0.630 RESID 18 (R): CB 29.657 31.742 -2.085 RESID 19 (I): N 125.005 128.154 -3.149 RESID 19 (I): HA 3.696 3.822 -0.126 RESID 19 (I): CA 66.021 63.999 2.022 RESID 19 (I): CB 37.936 37.781 0.155 RESID 20 (E): N 123.813 120.996 2.817 RESID 20 (E): HA 2.787 3.354 -0.567 RESID 20 (E): CA 57.675 59.223 -1.548 RESID 20 (E): CB 28.945 29.345 -0.400 RESID 21 (D): N 123.330 118.110 5.220 RESID 21 (D): HA 4.489 4.461 0.028 RESID 21 (D): CA 55.734 56.661 -0.927 RESID 21 (D): CB 40.038 40.935 -0.897 RESID 22 (V): N 121.407 120.812 0.595 RESID 22 (V): HA 3.303 3.498 -0.195 RESID 22 (V): CA 65.768 66.449 -0.681 RESID 22 (V): CB 31.327 31.480 -0.153 RESID 23 (V): N 116.800 120.419 -3.619 RESID 23 (V): HA 3.928 3.663 0.265 RESID 23 (V): CA 66.310 66.349 -0.039 RESID 24 (G): N 120.577 108.229 12.348 RESID 25 (G): N 103.034 108.192 -5.158 RESID 25 (G): CA 43.755 44.752 -0.997 RESID 26 (R): N 122.306 114.863 7.443 RESID 26 (R): HA 1.544 3.002 -1.458 RESID 26 (R): CA 55.119 56.248 -1.129 RESID 26 (R): CB 26.620 27.921 -1.301 RESID 27 (K): N 115.887 119.075 -3.188 RESID 27 (K): HA 4.168 4.464 -0.296 RESID 27 (K): CB 33.503 32.354 1.149 RESID 28 (P): HA 5.145 4.662 0.483 RESID 28 (P): CA 61.507 63.725 -2.218 RESID 28 (P): CB 27.787 31.544 -3.757 RESID 29 (I): N 116.657 119.219 -2.562 RESID 29 (I): HA 4.443 4.112 0.331 RESID 29 (I): CA 60.723 60.646 0.077 RESID 29 (I): CB 38.563 38.873 -0.310 RESID 30 (H): N 118.274 119.378 -1.104 RESID 30 (H): HA 5.152 5.293 -0.141 RESID 30 (H): CA 55.902 54.066 1.836 RESID 30 (H): CB 30.925 34.236 -3.311 RESID 31 (V): N 107.262 115.796 -8.534 RESID 31 (V): HA 5.212 4.841 0.371 RESID 31 (V): CA 57.692 59.234 -1.542 RESID 31 (V): CB 34.153 36.354 -2.201 RESID 32 (V): N 119.900 122.331 -2.431 RESID 32 (V): HA 4.246 4.539 -0.293 RESID 32 (V): CA 62.504 61.927 0.577 RESID 33 (A): N 128.967 130.452 -1.485 RESID 33 (A): HA 4.522 5.333 -0.811 RESID 33 (A): CA 49.594 50.407 -0.813 RESID 33 (A): CB 23.635 22.592 1.043 RESID 34 (A): N 121.236 120.859 0.377 RESID 34 (A): HA 5.207 5.273 -0.066 RESID 34 (A): CA 49.704 50.652 -0.948 RESID 35 (A): N 125.943 123.525 2.418 RESID 35 (A): HA 4.633 4.690 -0.057 RESID 35 (A): CA 50.168 49.892 0.276 RESID 35 (A): CB 20.121 21.848 -1.727 RESID 36 (K): N 121.159 118.172 2.987 RESID 36 (K): HA 4.272 4.134 0.138 RESID 36 (K): CA 58.723 58.589 0.134 RESID 37 (D): N 115.815 115.727 0.088 RESID 37 (D): HA 4.526 4.560 -0.034 RESID 37 (D): CA 52.534 53.580 -1.046 RESID 37 (D): CB 39.654 40.203 -0.549 RESID 38 (G): N 107.649 110.272 -2.623 RESID 38 (G): CA 45.025 46.037 -1.012 RESID 39 (T): N 110.428 112.650 -2.222 RESID 39 (T): HA 4.265 4.516 -0.251 RESID 39 (T): CA 60.883 60.147 0.736 RESID 39 (T): CB 70.144 70.488 -0.344 RESID 40 (L): N 120.829 125.499 -4.670 RESID 40 (L): HA 5.312 5.237 0.075 RESID 40 (L): CA 53.146 54.023 -0.877 RESID 40 (L): CB 41.870 43.326 -1.456 RESID 41 (H): N 120.175 120.498 -0.323 RESID 41 (H): HA 4.622 4.975 -0.353 RESID 41 (H): CA 54.675 54.758 -0.083 RESID 41 (H): CB 35.374 33.571 1.803 RESID 42 (A): N 125.084 125.981 -0.897 RESID 42 (A): HA 5.530 4.651 0.879 RESID 42 (A): CA 50.934 52.510 -1.576 RESID 42 (A): CB 18.920 19.583 -0.663 RESID 43 (R): N 124.440 121.571 2.869 RESID 43 (R): HA 5.177 4.941 0.236 RESID 43 (R): CA 50.736 52.749 -2.013 RESID 43 (R): CB 35.105 33.096 2.009 RESID 44 (P): HA 4.506 4.106 0.400 RESID 44 (P): CA 61.661 62.197 -0.536 RESID 44 (P): CB 32.437 32.198 0.239 RESID 45 (V): N 119.113 120.227 -1.114 RESID 45 (V): HA 4.195 4.242 -0.047 RESID 45 (V): CA 61.770 61.475 0.295 RESID 45 (V): CB 32.099 33.086 -0.987 RESID 46 (V): N 114.811 119.508 -4.697 RESID 46 (V): HA 4.117 4.351 -0.234 RESID 46 (V): CA 59.689 60.845 -1.156 RESID 46 (V): CB 33.207 33.265 -0.058 RESID 47 (S): N 113.271 113.011 0.260 RESID 47 (S): HA 3.992 3.988 0.004 RESID 47 (S): CA 56.916 56.283 0.633 RESID 47 (S): CB 65.285 65.070 0.215 RESID 48 (W): N 120.998 125.046 -4.048 RESID 48 (W): HA 4.518 5.330 -0.812 RESID 48 (W): CA 58.275 56.074 2.201 RESID 48 (W): CB 32.474 32.682 -0.208 RESID 49 (F): N 120.098 121.795 -1.697 RESID 49 (F): HA 5.159 5.092 0.067 RESID 49 (F): CA 55.741 56.258 -0.517 RESID 49 (F): CB 40.992 43.487 -2.495 RESID 50 (D): N 127.259 121.615 5.644 RESID 50 (D): HA 4.829 5.004 -0.175 RESID 50 (D): CA 53.464 53.599 -0.135 RESID 50 (D): CB 40.713 41.703 -0.990 RESID 51 (Q): N 123.758 121.560 2.198 RESID 51 (Q): HA 4.902 4.505 0.397 RESID 51 (Q): CA 55.613 55.698 -0.085 RESID 52 (G): N 108.682 108.845 -0.163 RESID 52 (G): CA 44.063 45.739 -1.676 RESID 53 (T): N 118.925 110.055 8.870 RESID 53 (T): HA 4.734 4.522 0.212 RESID 53 (T): CA 62.734 63.828 -1.094 RESID 53 (T): CB 67.881 68.034 -0.153 RESID 54 (R): N 125.981 125.061 0.920 RESID 54 (R): HA 4.677 4.907 -0.230 RESID 54 (R): CA 53.580 54.015 -0.435 RESID 54 (R): CB 35.619 34.725 0.894 RESID 55 (D): N 119.621 121.632 -2.011 RESID 55 (D): HA 4.973 5.044 -0.071 RESID 55 (D): CA 54.236 54.478 -0.242 RESID 55 (D): CB 40.704 42.251 -1.547 RESID 56 (V): N 114.565 118.095 -3.530 RESID 56 (V): HA 4.804 4.969 -0.165 RESID 56 (V): CA 58.672 59.305 -0.633 RESID 56 (V): CB 34.813 35.962 -1.149 RESID 57 (I): N 114.855 120.430 -5.575 RESID 57 (I): HA 4.740 5.071 -0.331 RESID 57 (I): CA 58.799 59.384 -0.585 RESID 57 (I): CB 41.197 40.431 0.766 RESID 58 (G): N 107.378 109.192 -1.814 RESID 58 (G): CA 43.036 43.305 -0.269 RESID 59 (L): N 124.061 125.098 -1.037 RESID 59 (L): HA 4.677 4.750 -0.073 RESID 59 (L): CA 52.282 53.564 -1.282 RESID 59 (L): CB 42.668 43.238 -0.570 RESID 60 (R): N 124.178 125.110 -0.932 RESID 60 (R): HA 4.799 4.641 0.158 RESID 61 (I): N 128.222 127.885 0.337 RESID 61 (I): HA 4.492 4.445 0.047 RESID 61 (I): CA 58.741 60.083 -1.342 RESID 61 (I): CB 37.622 38.318 -0.696 RESID 62 (A): N 128.005 131.896 -3.891 RESID 62 (A): HA 4.108 3.989 0.119 RESID 62 (A): CA 54.129 53.376 0.753 RESID 62 (A): CB 18.002 18.003 -0.001 RESID 63 (G): CA 44.912 45.541 -0.629 RESID 64 (G): N 107.906 108.362 -0.456 RESID 64 (G): CA 44.751 46.451 -1.700 RESID 65 (A): N 125.759 124.185 1.574 RESID 65 (A): HA 4.394 4.662 -0.268 RESID 65 (A): CA 51.764 51.368 0.396 RESID 65 (A): CB 19.458 21.000 -1.542 RESID 66 (I): N 118.136 119.403 -1.267 RESID 66 (I): HA 4.705 5.035 -0.330 RESID 66 (I): CA 59.670 59.583 0.087 RESID 66 (I): CB 40.415 42.548 -2.133 RESID 67 (L): N 127.715 127.593 0.122 RESID 67 (L): HA 4.728 5.035 -0.307 RESID 67 (L): CA 53.331 53.248 0.083 RESID 67 (L): CB 44.102 45.456 -1.354 RESID 68 (W): N 129.332 128.430 0.902 RESID 68 (W): HA 5.672 5.562 0.110 RESID 68 (W): CA 54.812 55.816 -1.004 RESID 68 (W): CB 29.742 31.360 -1.618 RESID 69 (A): N 124.233 123.720 0.513 RESID 69 (A): HA 5.243 4.904 0.339 RESID 69 (A): CA 49.203 51.331 -2.128 RESID 69 (A): CB 22.138 23.334 -1.196 RESID 70 (T): N 111.459 110.656 0.803 RESID 70 (T): HA 5.152 4.851 0.301 RESID 70 (T): CA 60.495 60.402 0.093 RESID 70 (T): CB 67.570 68.982 -1.412 RESID 71 (P): HA 4.165 4.535 -0.370 RESID 71 (P): CA 64.390 64.773 -0.383 RESID 72 (D): N 112.234 116.427 -4.193 RESID 72 (D): HA 4.505 4.767 -0.262 RESID 72 (D): CA 52.827 54.515 -1.688 RESID 73 (H): N 125.389 119.824 5.565 RESID 73 (H): HA 3.796 4.491 -0.695 RESID 73 (H): CA 58.310 56.695 1.615 RESID 73 (H): CB 32.385 30.554 1.831 RESID 74 (K): N 127.412 125.506 1.906 RESID 74 (K): HA 4.661 4.475 0.186 RESID 74 (K): CA 56.845 56.111 0.734 RESID 75 (V): N 125.726 124.624 1.102 RESID 75 (V): HA 4.754 4.650 0.104 RESID 75 (V): CA 60.739 61.107 -0.368 RESID 75 (V): CB 35.276 34.187 1.089 RESID 76 (L): N 129.759 130.004 -0.245 RESID 76 (L): HA 3.514 4.180 -0.666 RESID 76 (L): CA 55.222 54.137 1.085 RESID 76 (L): CB 39.052 42.006 -2.954 RESID 77 (T): N 116.138 116.879 -0.741 RESID 77 (T): HA 5.295 4.774 0.521 RESID 77 (T): CA 59.543 60.292 -0.749 RESID 78 (E): N 119.986 119.559 0.427 RESID 78 (E): HA 3.558 3.821 -0.263 RESID 78 (E): CA 57.551 58.062 -0.511 RESID 78 (E): CB 28.385 28.497 -0.112 RESID 79 (Y): N 117.251 118.235 -0.984 RESID 79 (Y): HA 4.749 4.548 0.201 RESID 79 (Y): CA 55.553 58.070 -2.517 RESID 79 (Y): CB 37.935 39.026 -1.091 RESID 80 (G): N 106.884 107.333 -0.449 RESID 80 (G): CA 42.757 44.434 -1.677 RESID 81 (W): N 125.593 123.005 2.588 RESID 81 (W): HA 4.884 5.178 -0.294 RESID 81 (W): CA 57.790 57.537 0.253 RESID 81 (W): CB 29.255 30.786 -1.531 RESID 82 (R): N 124.625 122.631 1.994 RESID 82 (R): HA 4.773 4.986 -0.213 RESID 82 (R): CA 53.895 54.012 -0.117 RESID 83 (A): N 125.891 127.271 -1.380 RESID 83 (A): HA 4.293 4.268 0.025 RESID 83 (A): CA 51.686 52.567 -0.881 RESID 84 (A): N 125.790 125.860 -0.070 RESID 84 (A): HA 3.930 3.969 -0.039 RESID 84 (A): CB 17.269 18.485 -1.216 RESID 85 (G): N 102.306 105.272 -2.966 RESID 86 (E): N 117.564 117.983 -0.419 RESID 86 (E): HA 4.414 4.403 0.011 RESID 86 (E): CA 55.233 56.385 -1.152 RESID 86 (E): CB 30.231 30.643 -0.412 RESID 87 (L): N 119.746 122.115 -2.369 RESID 87 (L): HA 4.417 4.259 0.158 RESID 87 (L): CA 54.274 54.995 -0.721 RESID 87 (L): CB 41.471 42.359 -0.888 RESID 88 (R): N 120.899 124.012 -3.113 RESID 88 (R): HA 4.627 4.935 -0.308 RESID 88 (R): CA 52.594 54.047 -1.453 RESID 89 (K): N 119.795 124.615 -4.820 RESID 89 (K): HA 3.669 3.861 -0.192 RESID 89 (K): CA 57.770 58.347 -0.577 RESID 90 (G): N 115.070 112.615 2.455 RESID 90 (G): CA 44.499 45.406 -0.907 RESID 91 (D): N 121.652 121.571 0.081 RESID 91 (D): HA 4.716 4.792 -0.076 RESID 91 (D): CA 55.866 54.021 1.845 RESID 92 (R): N 117.826 123.340 -5.514 RESID 92 (R): HA 5.241 5.042 0.199 RESID 92 (R): CA 54.976 55.901 -0.925 RESID 92 (R): CB 31.655 31.386 0.269 RESID 93 (V): N 115.034 118.177 -3.143 RESID 93 (V): HA 4.839 4.895 -0.056 RESID 93 (V): CA 58.222 59.503 -1.281 RESID 94 (A): N 126.192 124.969 1.223 RESID 94 (A): HA 4.271 3.765 0.506 RESID 94 (A): CA 50.975 51.707 -0.732 RESID 94 (A): CB 18.748 18.757 -0.009 RESID 95 (V): N 115.179 116.370 -1.191 RESID 95 (V): HA 5.317 4.928 0.389 RESID 95 (V): CA 57.154 58.795 -1.641 RESID 95 (V): CB 35.186 35.774 -0.588 RESID 96 (R): N 119.288 122.149 -2.861 RESID 96 (R): HA 4.230 4.913 -0.683 RESID 96 (R): CA 53.613 54.313 -0.700 RESID 96 (R): CB 31.697 32.879 -1.182 RESID 97 (D): N 131.180 125.748 5.432 RESID 97 (D): HA 4.415 4.796 -0.381 RESID 97 (D): CA 53.887 52.877 1.010 RESID 97 (D): CB 42.723 42.281 0.442 RESID 98 (V): N 126.152 125.619 0.533 RESID 98 (V): HA 3.489 3.759 -0.270 RESID 98 (V): CA 64.431 65.944 -1.513 RESID 98 (V): CB 31.047 31.310 -0.263 RESID 99 (E): N 118.883 120.819 -1.936 RESID 99 (E): HA 4.127 4.085 0.042 RESID 99 (E): CA 58.178 59.097 -0.919 RESID 99 (E): CB 29.591 29.983 -0.392 RESID 100 (T): N 106.301 107.957 -1.656 RESID 100 (T): HA 4.316 4.417 -0.101 RESID 100 (T): CA 61.407 62.123 -0.716 RESID 100 (T): CB 70.856 70.625 0.231 RESID 101 (G): N 111.204 111.835 -0.631 RESID 101 (G): CA 45.284 45.385 -0.101 RESID 102 (E): N 118.458 120.694 -2.236 RESID 102 (E): HA 4.301 4.365 -0.064 RESID 102 (E): CA 55.160 56.237 -1.077 RESID 102 (E): CB 31.769 31.047 0.722 RESID 103 (L): N 121.701 124.557 -2.856 RESID 103 (L): HA 4.716 4.709 0.007 RESID 103 (L): CA 54.930 54.835 0.095 RESID 103 (L): CB 42.346 43.160 -0.814 RESID 104 (R): N 127.157 123.762 3.395 RESID 104 (R): HA 4.403 5.133 -0.730 RESID 104 (R): CA 53.201 53.587 -0.386 RESID 104 (R): CB 32.989 34.119 -1.130 RESID 105 (Y): N 116.202 116.623 -0.421 RESID 105 (Y): HA 5.490 5.420 0.070 RESID 105 (Y): CA 56.831 56.685 0.146 RESID 105 (Y): CB 40.116 42.655 -2.539 RESID 106 (S): N 118.250 115.112 3.138 RESID 106 (S): HA 4.807 5.034 -0.227 RESID 106 (S): CA 55.888 57.512 -1.624 RESID 106 (S): CB 66.301 66.812 -0.511 RESID 107 (V): N 122.160 122.361 -0.201 RESID 107 (V): HA 4.423 4.540 -0.117 RESID 107 (V): CA 61.369 60.894 0.475 RESID 107 (V): CB 33.633 33.528 0.105 RESID 108 (I): N 123.427 127.198 -3.771 RESID 108 (I): HA 4.100 4.250 -0.150 RESID 108 (I): CA 61.321 61.136 0.185 RESID 108 (I): CB 37.408 38.357 -0.949 RESID 109 (R): N 130.207 128.007 2.200 RESID 109 (R): HA 4.254 4.374 -0.120 RESID 109 (R): CA 55.904 57.195 -1.291 RESID 110 (E): N 116.804 117.669 -0.865 RESID 110 (E): HA 4.274 4.645 -0.371 RESID 110 (E): CA 55.889 56.216 -0.327 RESID 110 (E): CB 33.186 33.632 -0.446 RESID 111 (V): N 125.709 127.075 -1.366 RESID 111 (V): HA 4.709 4.574 0.135 RESID 111 (V): CA 60.903 61.436 -0.533 RESID 111 (V): CB 31.927 33.321 -1.394 RESID 112 (L): N 132.638 128.045 4.593 RESID 112 (L): HA 4.741 4.806 -0.065 RESID 112 (L): CA 52.655 52.203 0.452 RESID 112 (L): CB 40.998 42.266 -1.268 RESID 113 (P): HA 4.532 4.600 -0.068 RESID 113 (P): CA 61.916 62.277 -0.361 RESID 113 (P): CB 32.608 32.578 0.030 RESID 114 (T): N 112.542 112.873 -0.331 RESID 114 (T): HA 4.973 4.785 0.188 RESID 114 (T): CA 61.865 61.328 0.537 RESID 114 (T): CB 69.345 70.299 -0.954 RESID 115 (R): N 123.213 119.727 3.486 RESID 115 (R): HA 4.694 5.056 -0.362 RESID 115 (R): CA 54.302 54.645 -0.343 RESID 115 (R): CB 32.684 31.156 1.528 RESID 116 (R): N 119.004 118.487 0.517 RESID 116 (R): HA 4.879 4.967 -0.088 RESID 116 (R): CA 54.554 54.995 -0.441 RESID 116 (R): CB 30.285 34.276 -3.991 RESID 117 (A): N 124.834 122.478 2.356 RESID 117 (A): HA 4.599 4.739 -0.140 RESID 117 (A): CA 50.434 51.011 -0.577 RESID 117 (A): CB 23.139 22.819 0.320 RESID 118 (R): N 120.885 120.144 0.741 RESID 118 (R): HA 3.925 4.604 -0.679 RESID 118 (R): CA 57.559 56.487 1.072 RESID 118 (R): CB 30.409 30.910 -0.501 RESID 119 (T): N 111.492 115.026 -3.534 RESID 119 (T): HA 5.309 5.326 -0.017 RESID 119 (T): CA 60.071 59.367 0.704 RESID 119 (T): CB 72.737 71.815 0.922 RESID 120 (F): N 113.949 120.026 -6.077 RESID 120 (F): HA 5.311 5.319 -0.008 RESID 120 (F): CA 57.898 56.446 1.452 RESID 120 (F): CB 46.203 43.408 2.795 RESID 121 (D): N 118.841 120.643 -1.802 RESID 121 (D): HA 5.352 5.159 0.193 RESID 121 (D): CA 55.227 53.803 1.424 RESID 121 (D): CB 47.673 44.384 3.289 RESID 122 (L): N 118.637 126.828 -8.191 RESID 122 (L): HA 4.809 5.247 -0.438 RESID 122 (L): CB 45.915 45.319 0.596 RESID 123 (E): N 118.694 121.053 -2.359 RESID 123 (E): HA 4.515 4.767 -0.252 RESID 123 (E): CA 54.697 55.469 -0.772 RESID 124 (V): N 129.259 127.279 1.980 RESID 124 (V): HA 4.065 3.990 0.075 RESID 124 (V): CA 61.193 62.612 -1.419 RESID 124 (V): CB 33.607 31.191 2.416 RESID 125 (E): N 128.432 125.757 2.675 RESID 125 (E): HA 3.672 3.940 -0.268 RESID 125 (E): CA 58.494 58.534 -0.040 RESID 125 (E): CB 30.552 28.791 1.761 RESID 126 (E): N 120.993 122.175 -1.182 RESID 126 (E): HA 3.570 4.513 -0.943 RESID 126 (E): CA 61.229 57.787 3.442 RESID 126 (E): CB 29.621 31.157 -1.536 RESID 127 (L): N 120.945 119.741 1.204 RESID 127 (L): HA 4.205 4.330 -0.125 RESID 127 (L): CA 55.681 53.907 1.774 RESID 128 (H): HA 4.584 4.364 0.220 RESID 128 (H): CA 54.566 56.095 -1.529 RESID 128 (H): CB 26.062 29.635 -3.573 RESID 129 (T): N 105.639 114.201 -8.562 RESID 129 (T): HA 4.899 4.790 0.109 RESID 129 (T): CA 58.380 61.160 -2.780 RESID 129 (T): CB 72.980 70.905 2.075 RESID 130 (L): N 111.598 121.055 -9.457 RESID 130 (L): HA 5.537 5.326 0.211 RESID 130 (L): CA 54.683 53.699 0.984 RESID 130 (L): CB 44.277 45.437 -1.160 RESID 131 (V): N 119.670 120.849 -1.179 RESID 131 (V): HA 4.830 4.924 -0.094 RESID 131 (V): CA 61.285 60.971 0.314 RESID 131 (V): CB 30.272 33.096 -2.824 RESID 132 (A): N 134.824 129.640 5.184 RESID 132 (A): HA 4.931 4.891 0.040 RESID 132 (A): CA 49.999 50.682 -0.683 RESID 132 (A): CB 21.422 21.679 -0.257 RESID 133 (E): N 118.979 125.084 -6.105 RESID 133 (E): HA 3.826 4.084 -0.258 RESID 133 (E): CA 57.065 57.760 -0.695 RESID 133 (E): CB 26.406 28.356 -1.950 RESID 134 (G): N 100.017 104.416 -4.399 RESID 134 (G): CA 45.352 46.105 -0.753 RESID 135 (V): N 122.381 119.916 2.465 RESID 135 (V): HA 4.560 4.713 -0.153 RESID 135 (V): CA 60.885 60.371 0.514 RESID 135 (V): CB 32.542 35.350 -2.808 RESID 136 (V): N 126.302 126.266 0.036 RESID 136 (V): HA 4.254 4.734 -0.480 RESID 136 (V): CA 63.608 61.590 2.018 RESID 136 (V): CB 30.519 32.464 -1.945 RESID 137 (V): N 118.757 120.598 -1.841 RESID 137 (V): HA 5.743 5.204 0.539 RESID 137 (V): CA 58.252 59.772 -1.520 RESID 137 (V): CB 36.378 35.962 0.416 RESID 138 (H): N 120.902 124.160 -3.258 RESID 138 (H): HA 4.434 4.325 0.109 RESID 138 (H): CA 56.439 57.576 -1.137 RESID 138 (H): CB 30.583 30.436 0.147 N HA C CA CB H RESID 2 (L): 9999.999 -0.144 9999.999 -0.265 -0.368 9999.999 RESID 3 (A): 9999.999 0.169 9999.999 0.876 1.666 9999.999 RESID 4 (E): 9999.999 -0.061 9999.999 -1.402 2.332 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.001 9999.999 9999.999 RESID 6 (T): 9999.999 0.061 9999.999 1.377 -0.465 9999.999 RESID 7 (R): 9999.999 0.176 9999.999 -0.241 9999.999 9999.999 RESID 8 (I): 9999.999 -0.152 9999.999 -1.256 0.109 9999.999 RESID 9 (F): 9999.999 -0.157 9999.999 -0.972 0.838 9999.999 RESID 10 (D): 9999.999 0.523 9999.999 0.100 1.110 9999.999 RESID 11 (P): 9999.999 -0.378 9999.999 -2.771 -1.101 9999.999 RESID 12 (V): 9999.999 -0.066 9999.999 -1.038 9999.999 9999.999 RESID 13 (T): 9999.999 -0.016 9999.999 -1.995 -0.889 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.011 9999.999 9999.999 RESID 15 (T): 9999.999 -0.536 9999.999 0.573 -0.983 9999.999 RESID 16 (T): 9999.999 -0.040 9999.999 0.598 -0.501 9999.999 RESID 17 (H): 9999.999 -0.519 9999.999 -0.261 3.015 9999.999 RESID 18 (R): 9999.999 0.095 9999.999 -0.630 -2.085 9999.999 RESID 19 (I): 9999.999 -0.126 9999.999 2.022 0.155 9999.999 RESID 20 (E): 9999.999 -0.567 9999.999 -1.548 -0.400 9999.999 RESID 21 (D): 9999.999 0.028 9999.999 -0.927 -0.897 9999.999 RESID 22 (V): 9999.999 -0.195 9999.999 -0.681 -0.153 9999.999 RESID 23 (V): 9999.999 0.265 9999.999 -0.039 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -0.997 9999.999 9999.999 RESID 26 (R): 9999.999 -1.458 9999.999 -1.129 -1.301 9999.999 RESID 27 (K): 9999.999 -0.296 9999.999 9999.999 1.149 9999.999 RESID 28 (P): 9999.999 0.483 9999.999 -2.218 -3.757 9999.999 RESID 29 (I): 9999.999 0.331 9999.999 0.077 -0.310 9999.999 RESID 30 (H): 9999.999 -0.141 9999.999 1.836 -3.311 9999.999 RESID 31 (V): 9999.999 0.371 9999.999 -1.542 -2.201 9999.999 RESID 32 (V): 9999.999 -0.293 9999.999 0.577 9999.999 9999.999 RESID 33 (A): 9999.999 -0.811 9999.999 -0.813 1.043 9999.999 RESID 34 (A): 9999.999 -0.066 9999.999 -0.948 9999.999 9999.999 RESID 35 (A): 9999.999 -0.057 9999.999 0.276 -1.727 9999.999 RESID 36 (K): 9999.999 0.138 9999.999 0.134 9999.999 9999.999 RESID 37 (D): 9999.999 -0.034 9999.999 -1.046 -0.549 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -1.012 9999.999 9999.999 RESID 39 (T): 9999.999 -0.251 9999.999 0.736 -0.344 9999.999 RESID 40 (L): 9999.999 0.075 9999.999 -0.877 -1.456 9999.999 RESID 41 (H): 9999.999 -0.353 9999.999 -0.083 1.803 9999.999 RESID 42 (A): 9999.999 0.879 9999.999 -1.576 -0.663 9999.999 RESID 43 (R): 9999.999 0.236 9999.999 -2.013 2.009 9999.999 RESID 44 (P): 9999.999 0.400 9999.999 -0.536 0.239 9999.999 RESID 45 (V): 9999.999 -0.047 9999.999 0.295 -0.987 9999.999 RESID 46 (V): 9999.999 -0.234 9999.999 -1.156 -0.058 9999.999 RESID 47 (S): 9999.999 0.004 9999.999 0.633 0.215 9999.999 RESID 48 (W): 9999.999 -0.812 9999.999 2.201 -0.208 9999.999 RESID 49 (F): 9999.999 0.067 9999.999 -0.517 -2.495 9999.999 RESID 50 (D): 9999.999 -0.175 9999.999 -0.135 -0.990 9999.999 RESID 51 (Q): 9999.999 0.397 9999.999 -0.085 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -1.676 9999.999 9999.999 RESID 53 (T): 9999.999 0.212 9999.999 -1.094 -0.153 9999.999 RESID 54 (R): 9999.999 -0.230 9999.999 -0.435 0.894 9999.999 RESID 55 (D): 9999.999 -0.071 9999.999 -0.242 -1.547 9999.999 RESID 56 (V): 9999.999 -0.165 9999.999 -0.633 -1.149 9999.999 RESID 57 (I): 9999.999 -0.331 9999.999 -0.585 0.766 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.269 9999.999 9999.999 RESID 59 (L): 9999.999 -0.073 9999.999 -1.282 -0.570 9999.999 RESID 60 (R): 9999.999 0.158 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.047 9999.999 -1.342 -0.696 9999.999 RESID 62 (A): 9999.999 0.119 9999.999 0.753 -0.001 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.629 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.700 9999.999 9999.999 RESID 65 (A): 9999.999 -0.268 9999.999 0.396 -1.542 9999.999 RESID 66 (I): 9999.999 -0.330 9999.999 0.087 -2.133 9999.999 RESID 67 (L): 9999.999 -0.307 9999.999 0.083 -1.354 9999.999 RESID 68 (W): 9999.999 0.110 9999.999 -1.004 -1.618 9999.999 RESID 69 (A): 9999.999 0.339 9999.999 -2.128 -1.196 9999.999 RESID 70 (T): 9999.999 0.301 9999.999 0.093 -1.412 9999.999 RESID 71 (P): 9999.999 -0.370 9999.999 -0.383 9999.999 9999.999 RESID 72 (D): 9999.999 -0.262 9999.999 -1.688 9999.999 9999.999 RESID 73 (H): 9999.999 -0.695 9999.999 1.615 1.831 9999.999 RESID 74 (K): 9999.999 0.186 9999.999 0.734 9999.999 9999.999 RESID 75 (V): 9999.999 0.104 9999.999 -0.368 1.089 9999.999 RESID 76 (L): 9999.999 -0.666 9999.999 1.085 -2.954 9999.999 RESID 77 (T): 9999.999 0.521 9999.999 -0.749 9999.999 9999.999 RESID 78 (E): 9999.999 -0.263 9999.999 -0.511 -0.112 9999.999 RESID 79 (Y): 9999.999 0.201 9999.999 -2.517 -1.091 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.677 9999.999 9999.999 RESID 81 (W): 9999.999 -0.294 9999.999 0.253 -1.531 9999.999 RESID 82 (R): 9999.999 -0.213 9999.999 -0.117 9999.999 9999.999 RESID 83 (A): 9999.999 0.025 9999.999 -0.881 9999.999 9999.999 RESID 84 (A): 9999.999 -0.039 9999.999 9999.999 -1.216 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 0.011 9999.999 -1.152 -0.412 9999.999 RESID 87 (L): 9999.999 0.158 9999.999 -0.721 -0.888 9999.999 RESID 88 (R): 9999.999 -0.308 9999.999 -1.453 9999.999 9999.999 RESID 89 (K): 9999.999 -0.192 9999.999 -0.577 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.907 9999.999 9999.999 RESID 91 (D): 9999.999 -0.076 9999.999 1.845 9999.999 9999.999 RESID 92 (R): 9999.999 0.199 9999.999 -0.925 0.269 9999.999 RESID 93 (V): 9999.999 -0.056 9999.999 -1.281 9999.999 9999.999 RESID 94 (A): 9999.999 0.506 9999.999 -0.732 -0.009 9999.999 RESID 95 (V): 9999.999 0.389 9999.999 -1.641 -0.588 9999.999 RESID 96 (R): 9999.999 -0.683 9999.999 -0.700 -1.182 9999.999 RESID 97 (D): 9999.999 -0.381 9999.999 1.010 0.442 9999.999 RESID 98 (V): 9999.999 -0.270 9999.999 -1.513 -0.263 9999.999 RESID 99 (E): 9999.999 0.042 9999.999 -0.919 -0.392 9999.999 RESID 100 (T): 9999.999 -0.101 9999.999 -0.716 0.231 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.101 9999.999 9999.999 RESID 102 (E): 9999.999 -0.064 9999.999 -1.077 0.722 9999.999 RESID 103 (L): 9999.999 0.007 9999.999 0.095 -0.814 9999.999 RESID 104 (R): 9999.999 -0.730 9999.999 -0.386 -1.130 9999.999 RESID 105 (Y): 9999.999 0.070 9999.999 0.146 -2.539 9999.999 RESID 106 (S): 9999.999 -0.227 9999.999 -1.624 -0.511 9999.999 RESID 107 (V): 9999.999 -0.117 9999.999 0.475 0.105 9999.999 RESID 108 (I): 9999.999 -0.150 9999.999 0.185 -0.949 9999.999 RESID 109 (R): 9999.999 -0.120 9999.999 -1.291 9999.999 9999.999 RESID 110 (E): 9999.999 -0.371 9999.999 -0.327 -0.446 9999.999 RESID 111 (V): 9999.999 0.135 9999.999 -0.533 -1.394 9999.999 RESID 112 (L): 9999.999 -0.065 9999.999 0.452 -1.268 9999.999 RESID 113 (P): 9999.999 -0.068 9999.999 -0.361 0.030 9999.999 RESID 114 (T): 9999.999 0.188 9999.999 0.537 -0.954 9999.999 RESID 115 (R): 9999.999 -0.362 9999.999 -0.343 1.528 9999.999 RESID 116 (R): 9999.999 -0.088 9999.999 -0.441 -3.991 9999.999 RESID 117 (A): 9999.999 -0.140 9999.999 -0.577 0.320 9999.999 RESID 118 (R): 9999.999 -0.679 9999.999 1.072 -0.501 9999.999 RESID 119 (T): 9999.999 -0.017 9999.999 0.704 0.922 9999.999 RESID 120 (F): 9999.999 -0.008 9999.999 1.452 2.795 9999.999 RESID 121 (D): 9999.999 0.193 9999.999 1.424 3.289 9999.999 RESID 122 (L): 9999.999 -0.438 9999.999 9999.999 0.596 9999.999 RESID 123 (E): 9999.999 -0.252 9999.999 -0.772 9999.999 9999.999 RESID 124 (V): 9999.999 0.075 9999.999 -1.419 2.416 9999.999 RESID 125 (E): 9999.999 -0.268 9999.999 -0.040 1.761 9999.999 RESID 126 (E): 9999.999 -0.943 9999.999 3.442 -1.536 9999.999 RESID 127 (L): 9999.999 -0.125 9999.999 1.774 9999.999 9999.999 RESID 128 (H): 9999.999 0.220 9999.999 -1.529 -3.573 9999.999 RESID 129 (T): 9999.999 0.109 9999.999 -2.780 2.075 9999.999 RESID 130 (L): 9999.999 0.211 9999.999 0.984 -1.160 9999.999 RESID 131 (V): 9999.999 -0.094 9999.999 0.314 -2.824 9999.999 RESID 132 (A): 9999.999 0.040 9999.999 -0.683 -0.257 9999.999 RESID 133 (E): 9999.999 -0.258 9999.999 -0.695 -1.950 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.753 9999.999 9999.999 RESID 135 (V): 9999.999 -0.153 9999.999 0.514 -2.808 9999.999 RESID 136 (V): 9999.999 -0.480 9999.999 2.018 -1.945 9999.999 RESID 137 (V): 9999.999 0.539 9999.999 -1.520 0.416 9999.999 RESID 138 (H): 9999.999 0.109 9999.999 -1.137 0.147 9999.999 RMS(OBS, PRED) for N (n=130): 3.48189 ppm RMS(OBS, PRED) for HA (n=149): 0.36063 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.07707 ppm Average of prediction error for CA: 0.377077 (> 3*1.07707/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.14165 ppm Std.dev. of prediction error for CB: 1.45361 ppm Average of prediction error for CB: 0.435642 (> 3*1.45361/sqrt(n) ) RMS(OBS, PRED) for CB (n=102): 1.51811 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 10: Atom Original SPARTA Difference RESID 2 (L): N 122.945 121.667 1.278 RESID 2 (L): HA 5.005 5.132 -0.127 RESID 2 (L): CA 53.355 53.496 -0.141 RESID 2 (L): CB 43.858 45.148 -1.290 RESID 3 (A): N 121.232 127.335 -6.103 RESID 3 (A): HA 4.730 4.898 -0.168 RESID 3 (A): CA 52.302 51.569 0.733 RESID 3 (A): CB 21.769 19.883 1.886 RESID 4 (E): N 121.283 121.930 -0.647 RESID 4 (E): HA 4.074 3.781 0.293 RESID 4 (E): CA 57.136 58.394 -1.258 RESID 4 (E): CB 31.847 29.453 2.394 RESID 5 (G): N 119.858 115.237 4.621 RESID 5 (G): CA 44.157 45.122 -0.965 RESID 6 (T): N 117.099 116.795 0.304 RESID 6 (T): HA 4.301 4.159 0.142 RESID 6 (T): CA 65.228 63.759 1.469 RESID 6 (T): CB 68.654 69.120 -0.466 RESID 7 (R): N 130.107 127.220 2.887 RESID 7 (R): HA 4.878 4.654 0.224 RESID 7 (R): CA 55.868 56.171 -0.303 RESID 8 (I): N 123.872 122.498 1.374 RESID 8 (I): HA 4.531 4.669 -0.138 RESID 8 (I): CA 59.240 60.484 -1.244 RESID 8 (I): CB 40.450 40.256 0.194 RESID 9 (F): N 129.317 129.561 -0.244 RESID 9 (F): HA 4.832 4.794 0.038 RESID 9 (F): CA 56.960 58.024 -1.064 RESID 9 (F): CB 40.542 39.779 0.763 RESID 10 (D): N 128.073 127.851 0.222 RESID 10 (D): HA 5.529 4.942 0.587 RESID 10 (D): CA 49.160 48.482 0.678 RESID 10 (D): CB 43.037 41.658 1.379 RESID 11 (P): HA 3.974 4.209 -0.235 RESID 11 (P): CA 62.348 64.877 -2.529 RESID 11 (P): CB 30.977 31.966 -0.989 RESID 12 (V): N 124.105 116.390 7.715 RESID 12 (V): HA 3.591 3.599 -0.008 RESID 12 (V): CA 64.849 65.774 -0.925 RESID 13 (T): N 107.133 112.774 -5.641 RESID 13 (T): HA 4.228 4.247 -0.019 RESID 13 (T): CA 60.944 64.216 -3.272 RESID 13 (T): CB 69.447 69.669 -0.222 RESID 14 (G): N 112.897 109.265 3.632 RESID 14 (G): CA 45.650 45.663 -0.013 RESID 15 (T): N 117.286 116.241 1.045 RESID 15 (T): HA 4.276 4.750 -0.474 RESID 15 (T): CA 61.382 61.160 0.222 RESID 15 (T): CB 70.037 71.526 -1.489 RESID 16 (T): N 120.518 119.115 1.403 RESID 16 (T): HA 4.911 4.623 0.288 RESID 16 (T): CA 62.321 62.765 -0.444 RESID 16 (T): CB 69.184 69.097 0.087 RESID 17 (H): N 127.011 126.118 0.893 RESID 17 (H): HA 4.586 5.092 -0.506 RESID 17 (H): CA 54.406 54.549 -0.143 RESID 17 (H): CB 35.299 32.244 3.055 RESID 18 (R): N 120.890 121.767 -0.877 RESID 18 (R): HA 4.679 4.409 0.270 RESID 18 (R): CA 54.802 55.365 -0.563 RESID 18 (R): CB 29.657 31.528 -1.871 RESID 19 (I): N 125.005 126.648 -1.643 RESID 19 (I): HA 3.696 3.857 -0.161 RESID 19 (I): CA 66.021 63.951 2.070 RESID 19 (I): CB 37.936 37.667 0.269 RESID 20 (E): N 123.813 119.250 4.563 RESID 20 (E): HA 2.787 3.501 -0.714 RESID 20 (E): CA 57.675 58.749 -1.074 RESID 20 (E): CB 28.945 28.697 0.248 RESID 21 (D): N 123.330 119.961 3.369 RESID 21 (D): HA 4.489 4.478 0.011 RESID 21 (D): CA 55.734 56.702 -0.968 RESID 21 (D): CB 40.038 40.955 -0.917 RESID 22 (V): N 121.407 120.966 0.441 RESID 22 (V): HA 3.303 3.484 -0.181 RESID 22 (V): CA 65.768 66.454 -0.686 RESID 22 (V): CB 31.327 31.469 -0.142 RESID 23 (V): N 116.800 120.659 -3.859 RESID 23 (V): HA 3.928 3.717 0.211 RESID 23 (V): CA 66.310 66.493 -0.183 RESID 24 (G): N 120.577 108.561 12.016 RESID 25 (G): N 103.034 108.086 -5.052 RESID 25 (G): CA 43.755 44.865 -1.110 RESID 26 (R): N 122.306 115.078 7.228 RESID 26 (R): HA 1.544 2.747 -1.203 RESID 26 (R): CA 55.119 56.012 -0.893 RESID 26 (R): CB 26.620 28.215 -1.595 RESID 27 (K): N 115.887 118.697 -2.810 RESID 27 (K): HA 4.168 4.426 -0.258 RESID 27 (K): CB 33.503 34.056 -0.553 RESID 28 (P): HA 5.145 4.679 0.466 RESID 28 (P): CA 61.507 62.226 -0.719 RESID 28 (P): CB 27.787 29.601 -1.814 RESID 29 (I): N 116.657 121.890 -5.233 RESID 29 (I): HA 4.443 4.138 0.305 RESID 29 (I): CA 60.723 61.377 -0.654 RESID 29 (I): CB 38.563 37.906 0.657 RESID 30 (H): N 118.274 118.613 -0.339 RESID 30 (H): HA 5.152 4.852 0.300 RESID 30 (H): CA 55.902 57.110 -1.208 RESID 30 (H): CB 30.925 28.592 2.333 RESID 31 (V): N 107.262 117.386 -10.124 RESID 31 (V): HA 5.212 4.780 0.432 RESID 31 (V): CA 57.692 59.263 -1.571 RESID 31 (V): CB 34.153 36.435 -2.282 RESID 32 (V): N 119.900 122.885 -2.985 RESID 32 (V): HA 4.246 4.511 -0.265 RESID 32 (V): CA 62.504 62.062 0.442 RESID 33 (A): N 128.967 129.901 -0.934 RESID 33 (A): HA 4.522 5.287 -0.765 RESID 33 (A): CA 49.594 50.158 -0.564 RESID 33 (A): CB 23.635 22.785 0.850 RESID 34 (A): N 121.236 121.132 0.104 RESID 34 (A): HA 5.207 5.370 -0.163 RESID 34 (A): CA 49.704 50.670 -0.966 RESID 35 (A): N 125.943 123.399 2.544 RESID 35 (A): HA 4.633 4.723 -0.090 RESID 35 (A): CA 50.168 49.875 0.293 RESID 35 (A): CB 20.121 21.620 -1.499 RESID 36 (K): N 121.159 117.812 3.347 RESID 36 (K): HA 4.272 4.097 0.175 RESID 36 (K): CA 58.723 58.717 0.006 RESID 37 (D): N 115.815 117.421 -1.606 RESID 37 (D): HA 4.526 4.704 -0.178 RESID 37 (D): CA 52.534 54.239 -1.705 RESID 37 (D): CB 39.654 41.393 -1.739 RESID 38 (G): N 107.649 107.763 -0.114 RESID 38 (G): CA 45.025 45.116 -0.091 RESID 39 (T): N 110.428 113.070 -2.642 RESID 39 (T): HA 4.265 4.389 -0.124 RESID 39 (T): CA 60.883 62.098 -1.215 RESID 39 (T): CB 70.144 70.664 -0.520 RESID 40 (L): N 120.829 124.666 -3.837 RESID 40 (L): HA 5.312 5.545 -0.233 RESID 40 (L): CA 53.146 54.065 -0.919 RESID 40 (L): CB 41.870 43.535 -1.665 RESID 41 (H): N 120.175 124.189 -4.014 RESID 41 (H): HA 4.622 5.193 -0.571 RESID 41 (H): CA 54.675 55.519 -0.844 RESID 41 (H): CB 35.374 33.713 1.661 RESID 42 (A): N 125.084 127.116 -2.032 RESID 42 (A): HA 5.530 4.411 1.119 RESID 42 (A): CA 50.934 51.972 -1.038 RESID 42 (A): CB 18.920 19.392 -0.472 RESID 43 (R): N 124.440 121.364 3.076 RESID 43 (R): HA 5.177 4.905 0.272 RESID 43 (R): CA 50.736 52.792 -2.056 RESID 43 (R): CB 35.105 33.196 1.909 RESID 44 (P): HA 4.506 4.347 0.159 RESID 44 (P): CA 61.661 62.227 -0.566 RESID 44 (P): CB 32.437 32.272 0.165 RESID 45 (V): N 119.113 120.370 -1.257 RESID 45 (V): HA 4.195 4.318 -0.123 RESID 45 (V): CA 61.770 61.588 0.182 RESID 45 (V): CB 32.099 33.206 -1.107 RESID 46 (V): N 114.811 119.522 -4.711 RESID 46 (V): HA 4.117 4.311 -0.194 RESID 46 (V): CA 59.689 60.898 -1.209 RESID 46 (V): CB 33.207 33.319 -0.112 RESID 47 (S): N 113.271 112.791 0.480 RESID 47 (S): HA 3.992 4.191 -0.199 RESID 47 (S): CA 56.916 56.295 0.621 RESID 47 (S): CB 65.285 65.598 -0.313 RESID 48 (W): N 120.998 122.146 -1.148 RESID 48 (W): HA 4.518 5.110 -0.592 RESID 48 (W): CA 58.275 56.073 2.202 RESID 48 (W): CB 32.474 33.248 -0.774 RESID 49 (F): N 120.098 121.142 -1.044 RESID 49 (F): HA 5.159 5.160 -0.001 RESID 49 (F): CA 55.741 56.224 -0.483 RESID 49 (F): CB 40.992 43.467 -2.475 RESID 50 (D): N 127.259 123.452 3.807 RESID 50 (D): HA 4.829 5.282 -0.453 RESID 50 (D): CA 53.464 52.542 0.922 RESID 50 (D): CB 40.713 43.827 -3.114 RESID 51 (Q): N 123.758 123.195 0.563 RESID 51 (Q): HA 4.902 4.337 0.565 RESID 51 (Q): CA 55.613 55.934 -0.321 RESID 52 (G): N 108.682 105.816 2.866 RESID 52 (G): CA 44.063 45.977 -1.914 RESID 53 (T): N 118.925 116.589 2.336 RESID 53 (T): HA 4.734 5.143 -0.409 RESID 53 (T): CA 62.734 62.452 0.282 RESID 53 (T): CB 67.881 70.115 -2.234 RESID 54 (R): N 125.981 123.882 2.099 RESID 54 (R): HA 4.677 4.923 -0.246 RESID 54 (R): CA 53.580 54.055 -0.475 RESID 54 (R): CB 35.619 34.413 1.206 RESID 55 (D): N 119.621 121.012 -1.391 RESID 55 (D): HA 4.973 5.243 -0.270 RESID 55 (D): CA 54.236 54.672 -0.436 RESID 55 (D): CB 40.704 40.991 -0.287 RESID 56 (V): N 114.565 118.778 -4.213 RESID 56 (V): HA 4.804 4.953 -0.149 RESID 56 (V): CA 58.672 59.189 -0.517 RESID 56 (V): CB 34.813 35.935 -1.122 RESID 57 (I): N 114.855 121.923 -7.068 RESID 57 (I): HA 4.740 5.001 -0.261 RESID 57 (I): CA 58.799 59.465 -0.666 RESID 57 (I): CB 41.197 40.056 1.141 RESID 58 (G): N 107.378 109.461 -2.083 RESID 58 (G): CA 43.036 43.711 -0.675 RESID 59 (L): N 124.061 126.109 -2.048 RESID 59 (L): HA 4.677 4.743 -0.066 RESID 59 (L): CA 52.282 53.643 -1.361 RESID 59 (L): CB 42.668 42.664 0.004 RESID 60 (R): N 124.178 125.252 -1.074 RESID 60 (R): HA 4.799 4.579 0.220 RESID 61 (I): N 128.222 127.732 0.490 RESID 61 (I): HA 4.492 4.402 0.090 RESID 61 (I): CA 58.741 60.022 -1.281 RESID 61 (I): CB 37.622 38.434 -0.812 RESID 62 (A): N 128.005 131.883 -3.878 RESID 62 (A): HA 4.108 4.001 0.107 RESID 62 (A): CA 54.129 53.315 0.814 RESID 62 (A): CB 18.002 17.935 0.067 RESID 63 (G): CA 44.912 45.441 -0.529 RESID 64 (G): N 107.906 108.432 -0.526 RESID 64 (G): CA 44.751 46.729 -1.978 RESID 65 (A): N 125.759 122.815 2.944 RESID 65 (A): HA 4.394 4.632 -0.238 RESID 65 (A): CA 51.764 51.403 0.361 RESID 65 (A): CB 19.458 21.634 -2.176 RESID 66 (I): N 118.136 119.397 -1.261 RESID 66 (I): HA 4.705 4.945 -0.240 RESID 66 (I): CA 59.670 59.090 0.580 RESID 66 (I): CB 40.415 41.809 -1.394 RESID 67 (L): N 127.715 128.457 -0.742 RESID 67 (L): HA 4.728 5.056 -0.328 RESID 67 (L): CA 53.331 53.124 0.207 RESID 67 (L): CB 44.102 45.380 -1.278 RESID 68 (W): N 129.332 128.382 0.950 RESID 68 (W): HA 5.672 5.511 0.161 RESID 68 (W): CA 54.812 55.841 -1.029 RESID 68 (W): CB 29.742 31.192 -1.450 RESID 69 (A): N 124.233 124.363 -0.130 RESID 69 (A): HA 5.243 4.944 0.299 RESID 69 (A): CA 49.203 51.125 -1.922 RESID 69 (A): CB 22.138 23.619 -1.481 RESID 70 (T): N 111.459 110.967 0.492 RESID 70 (T): HA 5.152 4.896 0.256 RESID 70 (T): CA 60.495 60.329 0.166 RESID 70 (T): CB 67.570 68.981 -1.411 RESID 71 (P): HA 4.165 4.555 -0.390 RESID 71 (P): CA 64.390 64.945 -0.555 RESID 72 (D): N 112.234 117.307 -5.073 RESID 72 (D): HA 4.505 4.693 -0.188 RESID 72 (D): CA 52.827 54.762 -1.935 RESID 73 (H): N 125.389 120.795 4.594 RESID 73 (H): HA 3.796 4.535 -0.739 RESID 73 (H): CA 58.310 57.075 1.235 RESID 73 (H): CB 32.385 30.556 1.829 RESID 74 (K): N 127.412 125.830 1.582 RESID 74 (K): HA 4.661 4.706 -0.045 RESID 74 (K): CA 56.845 55.955 0.890 RESID 75 (V): N 125.726 124.625 1.101 RESID 75 (V): HA 4.754 4.882 -0.128 RESID 75 (V): CA 60.739 61.318 -0.579 RESID 75 (V): CB 35.276 34.347 0.929 RESID 76 (L): N 129.759 129.945 -0.186 RESID 76 (L): HA 3.514 4.220 -0.706 RESID 76 (L): CA 55.222 54.299 0.923 RESID 76 (L): CB 39.052 42.002 -2.950 RESID 77 (T): N 116.138 117.105 -0.967 RESID 77 (T): HA 5.295 4.833 0.462 RESID 77 (T): CA 59.543 60.168 -0.625 RESID 78 (E): N 119.986 119.581 0.405 RESID 78 (E): HA 3.558 3.914 -0.356 RESID 78 (E): CA 57.551 58.179 -0.628 RESID 78 (E): CB 28.385 28.510 -0.125 RESID 79 (Y): N 117.251 118.344 -1.093 RESID 79 (Y): HA 4.749 4.552 0.197 RESID 79 (Y): CA 55.553 58.093 -2.540 RESID 79 (Y): CB 37.935 39.004 -1.069 RESID 80 (G): N 106.884 107.334 -0.450 RESID 80 (G): CA 42.757 44.344 -1.587 RESID 81 (W): N 125.593 123.025 2.568 RESID 81 (W): HA 4.884 5.168 -0.284 RESID 81 (W): CA 57.790 57.306 0.484 RESID 81 (W): CB 29.255 30.714 -1.459 RESID 82 (R): N 124.625 122.356 2.269 RESID 82 (R): HA 4.773 5.018 -0.245 RESID 82 (R): CA 53.895 54.049 -0.154 RESID 83 (A): N 125.891 127.059 -1.168 RESID 83 (A): HA 4.293 4.463 -0.170 RESID 83 (A): CA 51.686 52.554 -0.868 RESID 84 (A): N 125.790 125.961 -0.171 RESID 84 (A): HA 3.930 4.059 -0.129 RESID 84 (A): CB 17.269 18.583 -1.314 RESID 85 (G): N 102.306 105.610 -3.304 RESID 86 (E): N 117.564 118.338 -0.774 RESID 86 (E): HA 4.414 4.505 -0.091 RESID 86 (E): CA 55.233 55.512 -0.279 RESID 86 (E): CB 30.231 29.758 0.473 RESID 87 (L): N 119.746 122.532 -2.786 RESID 87 (L): HA 4.417 4.934 -0.517 RESID 87 (L): CA 54.274 53.280 0.994 RESID 87 (L): CB 41.471 43.597 -2.126 RESID 88 (R): N 120.899 123.810 -2.911 RESID 88 (R): HA 4.627 4.906 -0.279 RESID 88 (R): CA 52.594 53.855 -1.261 RESID 89 (K): N 119.795 122.257 -2.462 RESID 89 (K): HA 3.669 3.850 -0.181 RESID 89 (K): CA 57.770 58.228 -0.458 RESID 90 (G): N 115.070 112.609 2.461 RESID 90 (G): CA 44.499 45.389 -0.890 RESID 91 (D): N 121.652 121.335 0.317 RESID 91 (D): HA 4.716 4.802 -0.086 RESID 91 (D): CA 55.866 53.947 1.919 RESID 92 (R): N 117.826 123.387 -5.561 RESID 92 (R): HA 5.241 4.937 0.304 RESID 92 (R): CA 54.976 55.899 -0.923 RESID 92 (R): CB 31.655 31.619 0.036 RESID 93 (V): N 115.034 118.266 -3.232 RESID 93 (V): HA 4.839 4.948 -0.109 RESID 93 (V): CA 58.222 59.547 -1.325 RESID 94 (A): N 126.192 124.888 1.304 RESID 94 (A): HA 4.271 3.843 0.428 RESID 94 (A): CA 50.975 51.546 -0.571 RESID 94 (A): CB 18.748 18.843 -0.095 RESID 95 (V): N 115.179 116.352 -1.173 RESID 95 (V): HA 5.317 4.955 0.362 RESID 95 (V): CA 57.154 58.826 -1.672 RESID 95 (V): CB 35.186 35.962 -0.776 RESID 96 (R): N 119.288 122.220 -2.932 RESID 96 (R): HA 4.230 4.934 -0.704 RESID 96 (R): CA 53.613 54.286 -0.673 RESID 96 (R): CB 31.697 33.264 -1.567 RESID 97 (D): N 131.180 125.818 5.362 RESID 97 (D): HA 4.415 4.815 -0.400 RESID 97 (D): CA 53.887 52.976 0.911 RESID 97 (D): CB 42.723 42.203 0.520 RESID 98 (V): N 126.152 126.367 -0.215 RESID 98 (V): HA 3.489 3.903 -0.414 RESID 98 (V): CA 64.431 64.146 0.285 RESID 98 (V): CB 31.047 31.855 -0.808 RESID 99 (E): N 118.883 121.629 -2.746 RESID 99 (E): HA 4.127 4.100 0.027 RESID 99 (E): CA 58.178 59.172 -0.994 RESID 99 (E): CB 29.591 29.691 -0.100 RESID 100 (T): N 106.301 109.264 -2.963 RESID 100 (T): HA 4.316 4.410 -0.094 RESID 100 (T): CA 61.407 62.166 -0.759 RESID 100 (T): CB 70.856 70.569 0.287 RESID 101 (G): N 111.204 111.922 -0.718 RESID 101 (G): CA 45.284 45.584 -0.300 RESID 102 (E): N 118.458 120.614 -2.156 RESID 102 (E): HA 4.301 4.480 -0.179 RESID 102 (E): CA 55.160 55.981 -0.821 RESID 102 (E): CB 31.769 31.039 0.730 RESID 103 (L): N 121.701 124.352 -2.651 RESID 103 (L): HA 4.716 4.513 0.203 RESID 103 (L): CA 54.930 55.316 -0.386 RESID 103 (L): CB 42.346 42.619 -0.273 RESID 104 (R): N 127.157 126.595 0.562 RESID 104 (R): HA 4.403 5.032 -0.629 RESID 104 (R): CA 53.201 54.058 -0.857 RESID 104 (R): CB 32.989 34.513 -1.524 RESID 105 (Y): N 116.202 118.937 -2.735 RESID 105 (Y): HA 5.490 5.587 -0.097 RESID 105 (Y): CA 56.831 56.502 0.329 RESID 105 (Y): CB 40.116 41.921 -1.805 RESID 106 (S): N 118.250 115.769 2.481 RESID 106 (S): HA 4.807 5.167 -0.360 RESID 106 (S): CA 55.888 57.435 -1.547 RESID 106 (S): CB 66.301 66.858 -0.557 RESID 107 (V): N 122.160 122.370 -0.210 RESID 107 (V): HA 4.423 4.580 -0.157 RESID 107 (V): CA 61.369 61.508 -0.139 RESID 107 (V): CB 33.633 32.744 0.889 RESID 108 (I): N 123.427 125.877 -2.450 RESID 108 (I): HA 4.100 4.180 -0.080 RESID 108 (I): CA 61.321 61.327 -0.006 RESID 108 (I): CB 37.408 38.173 -0.765 RESID 109 (R): N 130.207 128.347 1.860 RESID 109 (R): HA 4.254 4.356 -0.102 RESID 109 (R): CA 55.904 57.256 -1.352 RESID 110 (E): N 116.804 117.726 -0.922 RESID 110 (E): HA 4.274 4.664 -0.390 RESID 110 (E): CA 55.889 56.157 -0.268 RESID 110 (E): CB 33.186 33.490 -0.304 RESID 111 (V): N 125.709 127.394 -1.685 RESID 111 (V): HA 4.709 4.506 0.203 RESID 111 (V): CA 60.903 61.735 -0.832 RESID 111 (V): CB 31.927 32.986 -1.059 RESID 112 (L): N 132.638 128.677 3.961 RESID 112 (L): HA 4.741 4.810 -0.069 RESID 112 (L): CA 52.655 51.087 1.568 RESID 112 (L): CB 40.998 42.605 -1.607 RESID 113 (P): HA 4.532 4.563 -0.031 RESID 113 (P): CA 61.916 62.600 -0.684 RESID 113 (P): CB 32.608 32.312 0.296 RESID 114 (T): N 112.542 113.162 -0.620 RESID 114 (T): HA 4.973 4.785 0.188 RESID 114 (T): CA 61.865 61.226 0.639 RESID 114 (T): CB 69.345 70.345 -1.000 RESID 115 (R): N 123.213 119.767 3.446 RESID 115 (R): HA 4.694 4.922 -0.228 RESID 115 (R): CA 54.302 54.747 -0.445 RESID 115 (R): CB 32.684 32.452 0.232 RESID 116 (R): N 119.004 119.765 -0.761 RESID 116 (R): HA 4.879 5.057 -0.178 RESID 116 (R): CA 54.554 54.880 -0.326 RESID 116 (R): CB 30.285 34.080 -3.795 RESID 117 (A): N 124.834 122.308 2.526 RESID 117 (A): HA 4.599 4.759 -0.160 RESID 117 (A): CA 50.434 50.963 -0.529 RESID 117 (A): CB 23.139 22.917 0.222 RESID 118 (R): N 120.885 119.414 1.471 RESID 118 (R): HA 3.925 4.893 -0.968 RESID 118 (R): CA 57.559 56.877 0.682 RESID 118 (R): CB 30.409 31.135 -0.726 RESID 119 (T): N 111.492 113.363 -1.871 RESID 119 (T): HA 5.309 5.722 -0.413 RESID 119 (T): CA 60.071 59.769 0.302 RESID 119 (T): CB 72.737 71.825 0.912 RESID 120 (F): N 113.949 120.038 -6.089 RESID 120 (F): HA 5.311 5.312 -0.001 RESID 120 (F): CA 57.898 56.184 1.714 RESID 120 (F): CB 46.203 43.688 2.515 RESID 121 (D): N 118.841 119.047 -0.206 RESID 121 (D): HA 5.352 5.440 -0.088 RESID 121 (D): CA 55.227 53.609 1.618 RESID 121 (D): CB 47.673 45.206 2.467 RESID 122 (L): N 118.637 121.197 -2.560 RESID 122 (L): HA 4.809 5.099 -0.290 RESID 122 (L): CB 45.915 46.900 -0.985 RESID 123 (E): N 118.694 122.219 -3.525 RESID 123 (E): HA 4.515 4.763 -0.248 RESID 123 (E): CA 54.697 55.283 -0.586 RESID 124 (V): N 129.259 126.820 2.439 RESID 124 (V): HA 4.065 4.249 -0.184 RESID 124 (V): CA 61.193 62.148 -0.955 RESID 124 (V): CB 33.607 32.302 1.305 RESID 125 (E): N 128.432 126.684 1.748 RESID 125 (E): HA 3.672 4.016 -0.344 RESID 125 (E): CA 58.494 57.423 1.071 RESID 125 (E): CB 30.552 29.845 0.707 RESID 126 (E): N 120.993 123.491 -2.498 RESID 126 (E): HA 3.570 4.163 -0.593 RESID 126 (E): CA 61.229 58.930 2.299 RESID 126 (E): CB 29.621 29.434 0.187 RESID 127 (L): N 120.945 120.101 0.844 RESID 127 (L): HA 4.205 4.406 -0.201 RESID 127 (L): CA 55.681 54.053 1.628 RESID 128 (H): HA 4.584 4.748 -0.164 RESID 128 (H): CA 54.566 56.696 -2.130 RESID 128 (H): CB 26.062 29.725 -3.663 RESID 129 (T): N 105.639 114.857 -9.218 RESID 129 (T): HA 4.899 5.010 -0.111 RESID 129 (T): CA 58.380 61.322 -2.942 RESID 129 (T): CB 72.980 71.142 1.838 RESID 130 (L): N 111.598 120.132 -8.534 RESID 130 (L): HA 5.537 5.258 0.279 RESID 130 (L): CA 54.683 53.874 0.809 RESID 130 (L): CB 44.277 45.435 -1.158 RESID 131 (V): N 119.670 120.989 -1.319 RESID 131 (V): HA 4.830 4.729 0.101 RESID 131 (V): CA 61.285 60.753 0.532 RESID 131 (V): CB 30.272 33.264 -2.992 RESID 132 (A): N 134.824 129.541 5.283 RESID 132 (A): HA 4.931 4.845 0.086 RESID 132 (A): CA 49.999 50.650 -0.651 RESID 132 (A): CB 21.422 21.480 -0.058 RESID 133 (E): N 118.979 124.900 -5.921 RESID 133 (E): HA 3.826 4.049 -0.223 RESID 133 (E): CA 57.065 57.719 -0.654 RESID 133 (E): CB 26.406 28.299 -1.893 RESID 134 (G): N 100.017 104.324 -4.307 RESID 134 (G): CA 45.352 45.434 -0.082 RESID 135 (V): N 122.381 121.421 0.960 RESID 135 (V): HA 4.560 4.110 0.450 RESID 135 (V): CA 60.885 62.173 -1.288 RESID 135 (V): CB 32.542 32.756 -0.214 RESID 136 (V): N 126.302 126.440 -0.138 RESID 136 (V): HA 4.254 4.684 -0.430 RESID 136 (V): CA 63.608 61.620 1.988 RESID 136 (V): CB 30.519 32.802 -2.283 RESID 137 (V): N 118.757 120.591 -1.834 RESID 137 (V): HA 5.743 5.213 0.530 RESID 137 (V): CA 58.252 59.820 -1.568 RESID 137 (V): CB 36.378 35.984 0.394 RESID 138 (H): N 120.902 123.834 -2.932 RESID 138 (H): HA 4.434 4.293 0.141 RESID 138 (H): CA 56.439 57.346 -0.907 RESID 138 (H): CB 30.583 29.938 0.645 N HA C CA CB H RESID 2 (L): 9999.999 -0.127 9999.999 -0.141 -1.290 9999.999 RESID 3 (A): 9999.999 -0.168 9999.999 0.733 1.886 9999.999 RESID 4 (E): 9999.999 0.293 9999.999 -1.258 2.394 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -0.965 9999.999 9999.999 RESID 6 (T): 9999.999 0.142 9999.999 1.469 -0.466 9999.999 RESID 7 (R): 9999.999 0.224 9999.999 -0.303 9999.999 9999.999 RESID 8 (I): 9999.999 -0.138 9999.999 -1.244 0.194 9999.999 RESID 9 (F): 9999.999 0.038 9999.999 -1.064 0.763 9999.999 RESID 10 (D): 9999.999 0.587 9999.999 0.678 1.379 9999.999 RESID 11 (P): 9999.999 -0.235 9999.999 -2.529 -0.989 9999.999 RESID 12 (V): 9999.999 -0.008 9999.999 -0.925 9999.999 9999.999 RESID 13 (T): 9999.999 -0.019 9999.999 -3.272 -0.222 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.013 9999.999 9999.999 RESID 15 (T): 9999.999 -0.474 9999.999 0.222 -1.489 9999.999 RESID 16 (T): 9999.999 0.288 9999.999 -0.444 0.087 9999.999 RESID 17 (H): 9999.999 -0.506 9999.999 -0.143 3.055 9999.999 RESID 18 (R): 9999.999 0.270 9999.999 -0.563 -1.871 9999.999 RESID 19 (I): 9999.999 -0.161 9999.999 2.070 0.269 9999.999 RESID 20 (E): 9999.999 -0.714 9999.999 -1.074 0.248 9999.999 RESID 21 (D): 9999.999 0.011 9999.999 -0.968 -0.917 9999.999 RESID 22 (V): 9999.999 -0.181 9999.999 -0.686 -0.142 9999.999 RESID 23 (V): 9999.999 0.211 9999.999 -0.183 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.110 9999.999 9999.999 RESID 26 (R): 9999.999 -1.203 9999.999 -0.893 -1.595 9999.999 RESID 27 (K): 9999.999 -0.258 9999.999 9999.999 -0.553 9999.999 RESID 28 (P): 9999.999 0.466 9999.999 -0.719 -1.814 9999.999 RESID 29 (I): 9999.999 0.305 9999.999 -0.654 0.657 9999.999 RESID 30 (H): 9999.999 0.300 9999.999 -1.208 2.333 9999.999 RESID 31 (V): 9999.999 0.432 9999.999 -1.571 -2.282 9999.999 RESID 32 (V): 9999.999 -0.265 9999.999 0.442 9999.999 9999.999 RESID 33 (A): 9999.999 -0.765 9999.999 -0.564 0.850 9999.999 RESID 34 (A): 9999.999 -0.163 9999.999 -0.966 9999.999 9999.999 RESID 35 (A): 9999.999 -0.090 9999.999 0.293 -1.499 9999.999 RESID 36 (K): 9999.999 0.175 9999.999 0.006 9999.999 9999.999 RESID 37 (D): 9999.999 -0.178 9999.999 -1.705 -1.739 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.091 9999.999 9999.999 RESID 39 (T): 9999.999 -0.124 9999.999 -1.215 -0.520 9999.999 RESID 40 (L): 9999.999 -0.233 9999.999 -0.919 -1.665 9999.999 RESID 41 (H): 9999.999 -0.571 9999.999 -0.844 1.661 9999.999 RESID 42 (A): 9999.999 1.119 9999.999 -1.038 -0.472 9999.999 RESID 43 (R): 9999.999 0.272 9999.999 -2.056 1.909 9999.999 RESID 44 (P): 9999.999 0.159 9999.999 -0.566 0.165 9999.999 RESID 45 (V): 9999.999 -0.123 9999.999 0.182 -1.107 9999.999 RESID 46 (V): 9999.999 -0.194 9999.999 -1.209 -0.112 9999.999 RESID 47 (S): 9999.999 -0.199 9999.999 0.621 -0.313 9999.999 RESID 48 (W): 9999.999 -0.592 9999.999 2.202 -0.774 9999.999 RESID 49 (F): 9999.999 -0.001 9999.999 -0.483 -2.475 9999.999 RESID 50 (D): 9999.999 -0.453 9999.999 0.922 -3.114 9999.999 RESID 51 (Q): 9999.999 0.565 9999.999 -0.321 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -1.914 9999.999 9999.999 RESID 53 (T): 9999.999 -0.409 9999.999 0.282 -2.234 9999.999 RESID 54 (R): 9999.999 -0.246 9999.999 -0.475 1.206 9999.999 RESID 55 (D): 9999.999 -0.270 9999.999 -0.436 -0.287 9999.999 RESID 56 (V): 9999.999 -0.149 9999.999 -0.517 -1.122 9999.999 RESID 57 (I): 9999.999 -0.261 9999.999 -0.666 1.141 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.675 9999.999 9999.999 RESID 59 (L): 9999.999 -0.066 9999.999 -1.361 0.004 9999.999 RESID 60 (R): 9999.999 0.220 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.090 9999.999 -1.281 -0.812 9999.999 RESID 62 (A): 9999.999 0.107 9999.999 0.814 0.067 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.529 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.978 9999.999 9999.999 RESID 65 (A): 9999.999 -0.238 9999.999 0.361 -2.176 9999.999 RESID 66 (I): 9999.999 -0.240 9999.999 0.580 -1.394 9999.999 RESID 67 (L): 9999.999 -0.328 9999.999 0.207 -1.278 9999.999 RESID 68 (W): 9999.999 0.161 9999.999 -1.029 -1.450 9999.999 RESID 69 (A): 9999.999 0.299 9999.999 -1.922 -1.481 9999.999 RESID 70 (T): 9999.999 0.256 9999.999 0.166 -1.411 9999.999 RESID 71 (P): 9999.999 -0.390 9999.999 -0.555 9999.999 9999.999 RESID 72 (D): 9999.999 -0.188 9999.999 -1.935 9999.999 9999.999 RESID 73 (H): 9999.999 -0.739 9999.999 1.235 1.829 9999.999 RESID 74 (K): 9999.999 -0.045 9999.999 0.890 9999.999 9999.999 RESID 75 (V): 9999.999 -0.128 9999.999 -0.579 0.929 9999.999 RESID 76 (L): 9999.999 -0.706 9999.999 0.923 -2.950 9999.999 RESID 77 (T): 9999.999 0.462 9999.999 -0.625 9999.999 9999.999 RESID 78 (E): 9999.999 -0.356 9999.999 -0.628 -0.125 9999.999 RESID 79 (Y): 9999.999 0.197 9999.999 -2.540 -1.069 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.587 9999.999 9999.999 RESID 81 (W): 9999.999 -0.284 9999.999 0.484 -1.459 9999.999 RESID 82 (R): 9999.999 -0.245 9999.999 -0.154 9999.999 9999.999 RESID 83 (A): 9999.999 -0.170 9999.999 -0.868 9999.999 9999.999 RESID 84 (A): 9999.999 -0.129 9999.999 9999.999 -1.314 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.091 9999.999 -0.279 0.473 9999.999 RESID 87 (L): 9999.999 -0.517 9999.999 0.994 -2.126 9999.999 RESID 88 (R): 9999.999 -0.279 9999.999 -1.261 9999.999 9999.999 RESID 89 (K): 9999.999 -0.181 9999.999 -0.458 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.890 9999.999 9999.999 RESID 91 (D): 9999.999 -0.086 9999.999 1.919 9999.999 9999.999 RESID 92 (R): 9999.999 0.304 9999.999 -0.923 0.036 9999.999 RESID 93 (V): 9999.999 -0.109 9999.999 -1.325 9999.999 9999.999 RESID 94 (A): 9999.999 0.428 9999.999 -0.571 -0.095 9999.999 RESID 95 (V): 9999.999 0.362 9999.999 -1.672 -0.776 9999.999 RESID 96 (R): 9999.999 -0.704 9999.999 -0.673 -1.567 9999.999 RESID 97 (D): 9999.999 -0.400 9999.999 0.911 0.520 9999.999 RESID 98 (V): 9999.999 -0.414 9999.999 0.285 -0.808 9999.999 RESID 99 (E): 9999.999 0.027 9999.999 -0.994 -0.100 9999.999 RESID 100 (T): 9999.999 -0.094 9999.999 -0.759 0.287 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.300 9999.999 9999.999 RESID 102 (E): 9999.999 -0.179 9999.999 -0.821 0.730 9999.999 RESID 103 (L): 9999.999 0.203 9999.999 -0.386 -0.273 9999.999 RESID 104 (R): 9999.999 -0.629 9999.999 -0.857 -1.524 9999.999 RESID 105 (Y): 9999.999 -0.097 9999.999 0.329 -1.805 9999.999 RESID 106 (S): 9999.999 -0.360 9999.999 -1.547 -0.557 9999.999 RESID 107 (V): 9999.999 -0.157 9999.999 -0.139 0.889 9999.999 RESID 108 (I): 9999.999 -0.080 9999.999 -0.006 -0.765 9999.999 RESID 109 (R): 9999.999 -0.102 9999.999 -1.352 9999.999 9999.999 RESID 110 (E): 9999.999 -0.390 9999.999 -0.268 -0.304 9999.999 RESID 111 (V): 9999.999 0.203 9999.999 -0.832 -1.059 9999.999 RESID 112 (L): 9999.999 -0.069 9999.999 1.568 -1.607 9999.999 RESID 113 (P): 9999.999 -0.031 9999.999 -0.684 0.296 9999.999 RESID 114 (T): 9999.999 0.188 9999.999 0.639 -1.000 9999.999 RESID 115 (R): 9999.999 -0.228 9999.999 -0.445 0.232 9999.999 RESID 116 (R): 9999.999 -0.178 9999.999 -0.326 -3.795 9999.999 RESID 117 (A): 9999.999 -0.160 9999.999 -0.529 0.222 9999.999 RESID 118 (R): 9999.999 -0.968 9999.999 0.682 -0.726 9999.999 RESID 119 (T): 9999.999 -0.413 9999.999 0.302 0.912 9999.999 RESID 120 (F): 9999.999 -0.001 9999.999 1.714 2.515 9999.999 RESID 121 (D): 9999.999 -0.088 9999.999 1.618 2.467 9999.999 RESID 122 (L): 9999.999 -0.290 9999.999 9999.999 -0.985 9999.999 RESID 123 (E): 9999.999 -0.248 9999.999 -0.586 9999.999 9999.999 RESID 124 (V): 9999.999 -0.184 9999.999 -0.955 1.305 9999.999 RESID 125 (E): 9999.999 -0.344 9999.999 1.071 0.707 9999.999 RESID 126 (E): 9999.999 -0.593 9999.999 2.299 0.187 9999.999 RESID 127 (L): 9999.999 -0.201 9999.999 1.628 9999.999 9999.999 RESID 128 (H): 9999.999 -0.164 9999.999 -2.130 -3.663 9999.999 RESID 129 (T): 9999.999 -0.111 9999.999 -2.942 1.838 9999.999 RESID 130 (L): 9999.999 0.279 9999.999 0.809 -1.158 9999.999 RESID 131 (V): 9999.999 0.101 9999.999 0.532 -2.992 9999.999 RESID 132 (A): 9999.999 0.086 9999.999 -0.651 -0.058 9999.999 RESID 133 (E): 9999.999 -0.223 9999.999 -0.654 -1.893 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.082 9999.999 9999.999 RESID 135 (V): 9999.999 0.450 9999.999 -1.288 -0.214 9999.999 RESID 136 (V): 9999.999 -0.430 9999.999 1.988 -2.283 9999.999 RESID 137 (V): 9999.999 0.530 9999.999 -1.568 0.394 9999.999 RESID 138 (H): 9999.999 0.141 9999.999 -0.907 0.645 9999.999 RMS(OBS, PRED) for N (n=130): 3.3505 ppm Std.dev. of prediction error for HA: 0.366238 ppm Average of prediction error for HA: 0.101878 (> 3*0.366238/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.380237 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.06018 ppm Average of prediction error for CA: 0.390501 (> 3*1.06018/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.13033 ppm Std.dev. of prediction error for CB: 1.39173 ppm Average of prediction error for CB: 0.41598 (> 3*1.39173/sqrt(n) ) RMS(OBS, PRED) for CB (n=102): 1.45316 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 11: Atom Original SPARTA Difference RESID 2 (L): N 122.945 121.383 1.562 RESID 2 (L): HA 5.005 5.048 -0.043 RESID 2 (L): CA 53.355 53.359 -0.004 RESID 2 (L): CB 43.858 44.880 -1.022 RESID 3 (A): N 121.232 127.362 -6.130 RESID 3 (A): HA 4.730 4.518 0.212 RESID 3 (A): CA 52.302 51.437 0.865 RESID 3 (A): CB 21.769 19.885 1.884 RESID 4 (E): N 121.283 121.868 -0.585 RESID 4 (E): HA 4.074 4.037 0.037 RESID 4 (E): CA 57.136 58.464 -1.328 RESID 4 (E): CB 31.847 29.456 2.391 RESID 5 (G): N 119.858 115.225 4.633 RESID 5 (G): CA 44.157 45.171 -1.014 RESID 6 (T): N 117.099 116.680 0.419 RESID 6 (T): HA 4.301 4.241 0.060 RESID 6 (T): CA 65.228 63.846 1.382 RESID 6 (T): CB 68.654 69.131 -0.477 RESID 7 (R): N 130.107 127.317 2.790 RESID 7 (R): HA 4.878 4.722 0.156 RESID 7 (R): CA 55.868 56.115 -0.247 RESID 8 (I): N 123.872 122.199 1.673 RESID 8 (I): HA 4.531 4.697 -0.166 RESID 8 (I): CA 59.240 60.514 -1.274 RESID 8 (I): CB 40.450 40.379 0.071 RESID 9 (F): N 129.317 129.607 -0.290 RESID 9 (F): HA 4.832 4.817 0.015 RESID 9 (F): CA 56.960 57.743 -0.783 RESID 9 (F): CB 40.542 39.792 0.750 RESID 10 (D): N 128.073 128.357 -0.284 RESID 10 (D): HA 5.529 5.003 0.526 RESID 10 (D): CA 49.160 50.239 -1.079 RESID 10 (D): CB 43.037 42.692 0.345 RESID 11 (P): HA 3.974 4.427 -0.453 RESID 11 (P): CA 62.348 64.807 -2.459 RESID 11 (P): CB 30.977 32.171 -1.194 RESID 12 (V): N 124.105 116.388 7.717 RESID 12 (V): HA 3.591 3.644 -0.053 RESID 12 (V): CA 64.849 65.672 -0.823 RESID 13 (T): N 107.133 109.412 -2.279 RESID 13 (T): HA 4.228 4.242 -0.014 RESID 13 (T): CA 60.944 62.853 -1.909 RESID 13 (T): CB 69.447 70.316 -0.869 RESID 14 (G): N 112.897 111.730 1.167 RESID 14 (G): CA 45.650 45.668 -0.018 RESID 15 (T): N 117.286 115.721 1.565 RESID 15 (T): HA 4.276 4.725 -0.449 RESID 15 (T): CA 61.382 61.074 0.308 RESID 15 (T): CB 70.037 71.421 -1.384 RESID 16 (T): N 120.518 119.142 1.376 RESID 16 (T): HA 4.911 4.555 0.356 RESID 16 (T): CA 62.321 62.813 -0.492 RESID 16 (T): CB 69.184 69.035 0.149 RESID 17 (H): N 127.011 126.217 0.794 RESID 17 (H): HA 4.586 5.090 -0.504 RESID 17 (H): CA 54.406 54.599 -0.193 RESID 17 (H): CB 35.299 32.304 2.995 RESID 18 (R): N 120.890 123.957 -3.067 RESID 18 (R): HA 4.679 4.593 0.086 RESID 18 (R): CA 54.802 55.397 -0.595 RESID 18 (R): CB 29.657 31.770 -2.113 RESID 19 (I): N 125.005 128.231 -3.226 RESID 19 (I): HA 3.696 3.924 -0.228 RESID 19 (I): CA 66.021 64.182 1.839 RESID 19 (I): CB 37.936 37.844 0.092 RESID 20 (E): N 123.813 119.846 3.967 RESID 20 (E): HA 2.787 3.890 -1.103 RESID 20 (E): CA 57.675 59.044 -1.369 RESID 20 (E): CB 28.945 29.153 -0.208 RESID 21 (D): N 123.330 120.642 2.688 RESID 21 (D): HA 4.489 4.342 0.147 RESID 21 (D): CA 55.734 56.674 -0.940 RESID 21 (D): CB 40.038 40.630 -0.592 RESID 22 (V): N 121.407 119.863 1.544 RESID 22 (V): HA 3.303 3.551 -0.248 RESID 22 (V): CA 65.768 66.505 -0.737 RESID 22 (V): CB 31.327 31.514 -0.187 RESID 23 (V): N 116.800 120.506 -3.706 RESID 23 (V): HA 3.928 3.607 0.321 RESID 23 (V): CA 66.310 66.284 0.026 RESID 24 (G): N 120.577 108.155 12.422 RESID 25 (G): N 103.034 108.169 -5.135 RESID 25 (G): CA 43.755 44.758 -1.003 RESID 26 (R): N 122.306 116.415 5.891 RESID 26 (R): HA 1.544 3.298 -1.754 RESID 26 (R): CA 55.119 56.315 -1.196 RESID 26 (R): CB 26.620 27.406 -0.786 RESID 27 (K): N 115.887 119.714 -3.827 RESID 27 (K): HA 4.168 4.556 -0.388 RESID 27 (K): CB 33.503 32.677 0.826 RESID 28 (P): HA 5.145 4.629 0.516 RESID 28 (P): CA 61.507 63.812 -2.305 RESID 28 (P): CB 27.787 31.522 -3.735 RESID 29 (I): N 116.657 121.839 -5.182 RESID 29 (I): HA 4.443 4.173 0.270 RESID 29 (I): CA 60.723 61.745 -1.022 RESID 29 (I): CB 38.563 38.766 -0.203 RESID 30 (H): N 118.274 122.271 -3.997 RESID 30 (H): HA 5.152 5.284 -0.132 RESID 30 (H): CA 55.902 54.003 1.899 RESID 30 (H): CB 30.925 34.356 -3.431 RESID 31 (V): N 107.262 115.855 -8.593 RESID 31 (V): HA 5.212 4.870 0.342 RESID 31 (V): CA 57.692 59.250 -1.558 RESID 31 (V): CB 34.153 36.370 -2.217 RESID 32 (V): N 119.900 122.384 -2.484 RESID 32 (V): HA 4.246 4.586 -0.340 RESID 32 (V): CA 62.504 61.722 0.782 RESID 33 (A): N 128.967 129.869 -0.902 RESID 33 (A): HA 4.522 5.302 -0.780 RESID 33 (A): CA 49.594 50.153 -0.559 RESID 33 (A): CB 23.635 23.056 0.579 RESID 34 (A): N 121.236 121.035 0.201 RESID 34 (A): HA 5.207 5.418 -0.211 RESID 34 (A): CA 49.704 50.656 -0.952 RESID 35 (A): N 125.943 122.521 3.422 RESID 35 (A): HA 4.633 4.708 -0.075 RESID 35 (A): CA 50.168 50.011 0.157 RESID 35 (A): CB 20.121 21.907 -1.786 RESID 36 (K): N 121.159 118.081 3.078 RESID 36 (K): HA 4.272 4.101 0.171 RESID 36 (K): CA 58.723 58.546 0.177 RESID 37 (D): N 115.815 117.371 -1.556 RESID 37 (D): HA 4.526 4.719 -0.193 RESID 37 (D): CA 52.534 54.086 -1.552 RESID 37 (D): CB 39.654 41.465 -1.811 RESID 38 (G): N 107.649 107.916 -0.267 RESID 38 (G): CA 45.025 45.962 -0.937 RESID 39 (T): N 110.428 112.820 -2.392 RESID 39 (T): HA 4.265 4.537 -0.272 RESID 39 (T): CA 60.883 60.186 0.697 RESID 39 (T): CB 70.144 70.578 -0.434 RESID 40 (L): N 120.829 125.747 -4.918 RESID 40 (L): HA 5.312 5.143 0.169 RESID 40 (L): CA 53.146 54.260 -1.114 RESID 40 (L): CB 41.870 43.085 -1.215 RESID 41 (H): N 120.175 120.743 -0.568 RESID 41 (H): HA 4.622 4.988 -0.366 RESID 41 (H): CA 54.675 54.757 -0.082 RESID 41 (H): CB 35.374 33.606 1.768 RESID 42 (A): N 125.084 125.932 -0.848 RESID 42 (A): HA 5.530 4.567 0.963 RESID 42 (A): CA 50.934 52.438 -1.504 RESID 42 (A): CB 18.920 19.589 -0.669 RESID 43 (R): N 124.440 121.440 3.000 RESID 43 (R): HA 5.177 4.916 0.261 RESID 43 (R): CA 50.736 52.799 -2.063 RESID 43 (R): CB 35.105 32.893 2.212 RESID 44 (P): HA 4.506 4.070 0.436 RESID 44 (P): CA 61.661 61.938 -0.277 RESID 44 (P): CB 32.437 32.071 0.366 RESID 45 (V): N 119.113 120.234 -1.121 RESID 45 (V): HA 4.195 4.254 -0.059 RESID 45 (V): CA 61.770 61.458 0.312 RESID 45 (V): CB 32.099 33.246 -1.147 RESID 46 (V): N 114.811 119.435 -4.624 RESID 46 (V): HA 4.117 4.331 -0.214 RESID 46 (V): CA 59.689 60.853 -1.164 RESID 46 (V): CB 33.207 33.371 -0.164 RESID 47 (S): N 113.271 112.806 0.465 RESID 47 (S): HA 3.992 4.013 -0.021 RESID 47 (S): CA 56.916 56.387 0.529 RESID 47 (S): CB 65.285 65.472 -0.187 RESID 48 (W): N 120.998 121.424 -0.426 RESID 48 (W): HA 4.518 5.368 -0.850 RESID 48 (W): CA 58.275 55.921 2.354 RESID 48 (W): CB 32.474 32.429 0.045 RESID 49 (F): N 120.098 122.053 -1.955 RESID 49 (F): HA 5.159 5.204 -0.045 RESID 49 (F): CA 55.741 56.307 -0.566 RESID 49 (F): CB 40.992 43.611 -2.619 RESID 50 (D): N 127.259 122.025 5.234 RESID 50 (D): HA 4.829 5.556 -0.727 RESID 50 (D): CA 53.464 52.874 0.590 RESID 50 (D): CB 40.713 42.403 -1.690 RESID 51 (Q): N 123.758 120.690 3.068 RESID 51 (Q): HA 4.902 4.570 0.332 RESID 51 (Q): CA 55.613 55.793 -0.180 RESID 52 (G): N 108.682 107.861 0.821 RESID 52 (G): CA 44.063 44.263 -0.200 RESID 53 (T): N 118.925 116.084 2.841 RESID 53 (T): HA 4.734 4.772 -0.038 RESID 53 (T): CA 62.734 63.354 -0.620 RESID 53 (T): CB 67.881 69.414 -1.533 RESID 54 (R): N 125.981 124.514 1.467 RESID 54 (R): HA 4.677 4.907 -0.230 RESID 54 (R): CA 53.580 54.030 -0.450 RESID 54 (R): CB 35.619 34.544 1.075 RESID 55 (D): N 119.621 120.815 -1.194 RESID 55 (D): HA 4.973 4.954 0.019 RESID 55 (D): CA 54.236 54.612 -0.376 RESID 55 (D): CB 40.704 40.974 -0.270 RESID 56 (V): N 114.565 117.894 -3.329 RESID 56 (V): HA 4.804 4.944 -0.140 RESID 56 (V): CA 58.672 59.451 -0.779 RESID 56 (V): CB 34.813 35.909 -1.096 RESID 57 (I): N 114.855 122.595 -7.740 RESID 57 (I): HA 4.740 5.001 -0.261 RESID 57 (I): CA 58.799 59.535 -0.736 RESID 57 (I): CB 41.197 39.866 1.331 RESID 58 (G): N 107.378 109.289 -1.911 RESID 58 (G): CA 43.036 43.458 -0.422 RESID 59 (L): N 124.061 125.294 -1.233 RESID 59 (L): HA 4.677 4.748 -0.071 RESID 59 (L): CA 52.282 53.599 -1.317 RESID 59 (L): CB 42.668 42.896 -0.228 RESID 60 (R): N 124.178 124.940 -0.762 RESID 60 (R): HA 4.799 4.678 0.121 RESID 61 (I): N 128.222 127.661 0.561 RESID 61 (I): HA 4.492 4.516 -0.024 RESID 61 (I): CA 58.741 59.862 -1.121 RESID 61 (I): CB 37.622 38.843 -1.221 RESID 62 (A): N 128.005 131.891 -3.886 RESID 62 (A): HA 4.108 4.001 0.107 RESID 62 (A): CA 54.129 53.374 0.755 RESID 62 (A): CB 18.002 17.953 0.049 RESID 63 (G): CA 44.912 45.537 -0.625 RESID 64 (G): N 107.906 108.408 -0.502 RESID 64 (G): CA 44.751 46.402 -1.651 RESID 65 (A): N 125.759 123.306 2.453 RESID 65 (A): HA 4.394 4.730 -0.336 RESID 65 (A): CA 51.764 51.261 0.503 RESID 65 (A): CB 19.458 21.683 -2.225 RESID 66 (I): N 118.136 118.783 -0.647 RESID 66 (I): HA 4.705 5.043 -0.338 RESID 66 (I): CA 59.670 59.714 -0.044 RESID 66 (I): CB 40.415 41.876 -1.461 RESID 67 (L): N 127.715 126.311 1.404 RESID 67 (L): HA 4.728 4.996 -0.268 RESID 67 (L): CA 53.331 53.188 0.143 RESID 67 (L): CB 44.102 45.424 -1.322 RESID 68 (W): N 129.332 128.452 0.880 RESID 68 (W): HA 5.672 5.529 0.143 RESID 68 (W): CA 54.812 55.836 -1.024 RESID 68 (W): CB 29.742 30.750 -1.008 RESID 69 (A): N 124.233 124.818 -0.585 RESID 69 (A): HA 5.243 4.940 0.303 RESID 69 (A): CA 49.203 51.135 -1.932 RESID 69 (A): CB 22.138 23.383 -1.245 RESID 70 (T): N 111.459 111.000 0.459 RESID 70 (T): HA 5.152 4.832 0.320 RESID 70 (T): CA 60.495 60.351 0.144 RESID 70 (T): CB 67.570 68.945 -1.375 RESID 71 (P): HA 4.165 4.514 -0.349 RESID 71 (P): CA 64.390 65.099 -0.709 RESID 72 (D): N 112.234 115.686 -3.452 RESID 72 (D): HA 4.505 4.647 -0.142 RESID 72 (D): CA 52.827 54.355 -1.528 RESID 73 (H): N 125.389 121.521 3.868 RESID 73 (H): HA 3.796 4.511 -0.715 RESID 73 (H): CA 58.310 57.024 1.286 RESID 73 (H): CB 32.385 30.529 1.856 RESID 74 (K): N 127.412 125.720 1.692 RESID 74 (K): HA 4.661 4.647 0.014 RESID 74 (K): CA 56.845 56.164 0.681 RESID 75 (V): N 125.726 124.829 0.897 RESID 75 (V): HA 4.754 4.842 -0.088 RESID 75 (V): CA 60.739 61.363 -0.624 RESID 75 (V): CB 35.276 34.109 1.167 RESID 76 (L): N 129.759 129.926 -0.167 RESID 76 (L): HA 3.514 4.206 -0.692 RESID 76 (L): CA 55.222 54.270 0.952 RESID 76 (L): CB 39.052 42.348 -3.296 RESID 77 (T): N 116.138 117.136 -0.998 RESID 77 (T): HA 5.295 4.784 0.511 RESID 77 (T): CA 59.543 60.202 -0.659 RESID 78 (E): N 119.986 119.479 0.507 RESID 78 (E): HA 3.558 3.808 -0.250 RESID 78 (E): CA 57.551 57.988 -0.437 RESID 78 (E): CB 28.385 28.304 0.081 RESID 79 (Y): N 117.251 118.241 -0.990 RESID 79 (Y): HA 4.749 4.557 0.192 RESID 79 (Y): CA 55.553 58.058 -2.505 RESID 79 (Y): CB 37.935 39.045 -1.110 RESID 80 (G): N 106.884 107.321 -0.437 RESID 80 (G): CA 42.757 44.446 -1.689 RESID 81 (W): N 125.593 122.918 2.675 RESID 81 (W): HA 4.884 5.117 -0.233 RESID 81 (W): CA 57.790 57.360 0.430 RESID 81 (W): CB 29.255 30.892 -1.637 RESID 82 (R): N 124.625 122.165 2.460 RESID 82 (R): HA 4.773 5.007 -0.234 RESID 82 (R): CA 53.895 54.038 -0.143 RESID 83 (A): N 125.891 127.238 -1.347 RESID 83 (A): HA 4.293 4.396 -0.103 RESID 83 (A): CA 51.686 52.624 -0.938 RESID 84 (A): N 125.790 125.174 0.616 RESID 84 (A): HA 3.930 4.064 -0.134 RESID 84 (A): CB 17.269 18.575 -1.306 RESID 85 (G): N 102.306 105.288 -2.982 RESID 86 (E): N 117.564 118.069 -0.505 RESID 86 (E): HA 4.414 4.426 -0.012 RESID 86 (E): CA 55.233 56.038 -0.805 RESID 86 (E): CB 30.231 29.609 0.622 RESID 87 (L): N 119.746 122.363 -2.617 RESID 87 (L): HA 4.417 4.875 -0.458 RESID 87 (L): CA 54.274 53.466 0.808 RESID 87 (L): CB 41.471 43.767 -2.296 RESID 88 (R): N 120.899 123.312 -2.413 RESID 88 (R): HA 4.627 4.916 -0.289 RESID 88 (R): CA 52.594 53.845 -1.251 RESID 89 (K): N 119.795 124.076 -4.281 RESID 89 (K): HA 3.669 4.052 -0.383 RESID 89 (K): CA 57.770 57.933 -0.163 RESID 90 (G): N 115.070 112.560 2.510 RESID 90 (G): CA 44.499 45.357 -0.858 RESID 91 (D): N 121.652 121.339 0.313 RESID 91 (D): HA 4.716 4.775 -0.059 RESID 91 (D): CA 55.866 54.140 1.726 RESID 92 (R): N 117.826 123.495 -5.669 RESID 92 (R): HA 5.241 5.031 0.210 RESID 92 (R): CA 54.976 55.757 -0.781 RESID 92 (R): CB 31.655 31.448 0.207 RESID 93 (V): N 115.034 118.429 -3.395 RESID 93 (V): HA 4.839 4.904 -0.065 RESID 93 (V): CA 58.222 59.139 -0.917 RESID 94 (A): N 126.192 124.767 1.425 RESID 94 (A): HA 4.271 4.186 0.085 RESID 94 (A): CA 50.975 51.614 -0.639 RESID 94 (A): CB 18.748 18.868 -0.120 RESID 95 (V): N 115.179 116.685 -1.506 RESID 95 (V): HA 5.317 4.963 0.354 RESID 95 (V): CA 57.154 58.801 -1.647 RESID 95 (V): CB 35.186 35.446 -0.260 RESID 96 (R): N 119.288 122.187 -2.899 RESID 96 (R): HA 4.230 4.916 -0.686 RESID 96 (R): CA 53.613 54.333 -0.720 RESID 96 (R): CB 31.697 32.959 -1.262 RESID 97 (D): N 131.180 125.911 5.269 RESID 97 (D): HA 4.415 4.808 -0.393 RESID 97 (D): CA 53.887 52.967 0.920 RESID 97 (D): CB 42.723 42.200 0.523 RESID 98 (V): N 126.152 123.290 2.862 RESID 98 (V): HA 3.489 3.808 -0.319 RESID 98 (V): CA 64.431 64.803 -0.372 RESID 98 (V): CB 31.047 31.430 -0.383 RESID 99 (E): N 118.883 121.748 -2.865 RESID 99 (E): HA 4.127 4.069 0.058 RESID 99 (E): CA 58.178 59.094 -0.916 RESID 99 (E): CB 29.591 29.986 -0.395 RESID 100 (T): N 106.301 111.129 -4.828 RESID 100 (T): HA 4.316 4.402 -0.086 RESID 100 (T): CA 61.407 62.360 -0.953 RESID 100 (T): CB 70.856 69.260 1.596 RESID 101 (G): N 111.204 110.487 0.717 RESID 101 (G): CA 45.284 45.381 -0.097 RESID 102 (E): N 118.458 120.461 -2.003 RESID 102 (E): HA 4.301 4.393 -0.092 RESID 102 (E): CA 55.160 56.012 -0.852 RESID 102 (E): CB 31.769 30.995 0.774 RESID 103 (L): N 121.701 120.305 1.396 RESID 103 (L): HA 4.716 4.746 -0.030 RESID 103 (L): CA 54.930 53.767 1.163 RESID 103 (L): CB 42.346 43.028 -0.682 RESID 104 (R): N 127.157 119.306 7.851 RESID 104 (R): HA 4.403 4.858 -0.455 RESID 104 (R): CA 53.201 53.657 -0.456 RESID 104 (R): CB 32.989 34.344 -1.355 RESID 105 (Y): N 116.202 116.735 -0.533 RESID 105 (Y): HA 5.490 5.554 -0.064 RESID 105 (Y): CA 56.831 56.507 0.324 RESID 105 (Y): CB 40.116 41.906 -1.790 RESID 106 (S): N 118.250 115.505 2.745 RESID 106 (S): HA 4.807 5.064 -0.257 RESID 106 (S): CA 55.888 57.588 -1.700 RESID 106 (S): CB 66.301 66.828 -0.527 RESID 107 (V): N 122.160 121.997 0.163 RESID 107 (V): HA 4.423 4.561 -0.138 RESID 107 (V): CA 61.369 61.265 0.104 RESID 107 (V): CB 33.633 32.968 0.665 RESID 108 (I): N 123.427 125.544 -2.117 RESID 108 (I): HA 4.100 4.146 -0.046 RESID 108 (I): CA 61.321 61.502 -0.181 RESID 108 (I): CB 37.408 37.259 0.149 RESID 109 (R): N 130.207 127.687 2.520 RESID 109 (R): HA 4.254 4.248 0.006 RESID 109 (R): CA 55.904 58.140 -2.236 RESID 110 (E): N 116.804 116.955 -0.151 RESID 110 (E): HA 4.274 4.622 -0.348 RESID 110 (E): CA 55.889 56.120 -0.231 RESID 110 (E): CB 33.186 33.197 -0.011 RESID 111 (V): N 125.709 125.661 0.048 RESID 111 (V): HA 4.709 4.581 0.128 RESID 111 (V): CA 60.903 61.320 -0.417 RESID 111 (V): CB 31.927 33.541 -1.614 RESID 112 (L): N 132.638 128.685 3.953 RESID 112 (L): HA 4.741 4.837 -0.096 RESID 112 (L): CA 52.655 51.681 0.974 RESID 112 (L): CB 40.998 41.864 -0.866 RESID 113 (P): HA 4.532 4.579 -0.047 RESID 113 (P): CA 61.916 62.696 -0.780 RESID 113 (P): CB 32.608 32.244 0.364 RESID 114 (T): N 112.542 112.420 0.122 RESID 114 (T): HA 4.973 4.866 0.107 RESID 114 (T): CA 61.865 61.145 0.720 RESID 114 (T): CB 69.345 70.509 -1.164 RESID 115 (R): N 123.213 120.195 3.018 RESID 115 (R): HA 4.694 4.991 -0.297 RESID 115 (R): CA 54.302 54.461 -0.159 RESID 115 (R): CB 32.684 33.880 -1.196 RESID 116 (R): N 119.004 122.449 -3.445 RESID 116 (R): HA 4.879 4.569 0.310 RESID 116 (R): CA 54.554 56.528 -1.974 RESID 116 (R): CB 30.285 30.608 -0.323 RESID 117 (A): N 124.834 124.434 0.400 RESID 117 (A): HA 4.599 4.754 -0.155 RESID 117 (A): CA 50.434 51.078 -0.644 RESID 117 (A): CB 23.139 22.853 0.286 RESID 118 (R): N 120.885 118.995 1.890 RESID 118 (R): HA 3.925 4.596 -0.671 RESID 118 (R): CA 57.559 55.588 1.971 RESID 118 (R): CB 30.409 31.888 -1.479 RESID 119 (T): N 111.492 112.168 -0.676 RESID 119 (T): HA 5.309 5.181 0.128 RESID 119 (T): CA 60.071 59.016 1.055 RESID 119 (T): CB 72.737 72.113 0.624 RESID 120 (F): N 113.949 119.212 -5.263 RESID 120 (F): HA 5.311 5.263 0.048 RESID 120 (F): CA 57.898 56.104 1.794 RESID 120 (F): CB 46.203 43.865 2.338 RESID 121 (D): N 118.841 119.337 -0.496 RESID 121 (D): HA 5.352 5.390 -0.038 RESID 121 (D): CA 55.227 53.721 1.506 RESID 121 (D): CB 47.673 44.913 2.760 RESID 122 (L): N 118.637 123.712 -5.075 RESID 122 (L): HA 4.809 4.944 -0.135 RESID 122 (L): CB 45.915 43.682 2.233 RESID 123 (E): N 118.694 125.362 -6.668 RESID 123 (E): HA 4.515 4.673 -0.158 RESID 123 (E): CA 54.697 55.773 -1.076 RESID 124 (V): N 129.259 127.710 1.549 RESID 124 (V): HA 4.065 4.496 -0.431 RESID 124 (V): CA 61.193 61.756 -0.563 RESID 124 (V): CB 33.607 33.084 0.523 RESID 125 (E): N 128.432 127.862 0.570 RESID 125 (E): HA 3.672 4.601 -0.929 RESID 125 (E): CA 58.494 56.676 1.818 RESID 125 (E): CB 30.552 30.311 0.241 RESID 126 (E): N 120.993 126.324 -5.331 RESID 126 (E): HA 3.570 4.374 -0.804 RESID 126 (E): CA 61.229 58.666 2.563 RESID 126 (E): CB 29.621 29.399 0.222 RESID 127 (L): N 120.945 120.316 0.629 RESID 127 (L): HA 4.205 4.066 0.139 RESID 127 (L): CA 55.681 55.910 -0.229 RESID 128 (H): HA 4.584 4.410 0.174 RESID 128 (H): CA 54.566 56.533 -1.967 RESID 128 (H): CB 26.062 27.634 -1.572 RESID 129 (T): N 105.639 114.387 -8.748 RESID 129 (T): HA 4.899 4.868 0.031 RESID 129 (T): CA 58.380 61.215 -2.835 RESID 129 (T): CB 72.980 71.107 1.873 RESID 130 (L): N 111.598 122.547 -10.949 RESID 130 (L): HA 5.537 5.320 0.217 RESID 130 (L): CA 54.683 53.894 0.789 RESID 130 (L): CB 44.277 45.404 -1.127 RESID 131 (V): N 119.670 120.890 -1.220 RESID 131 (V): HA 4.830 4.748 0.082 RESID 131 (V): CA 61.285 61.226 0.059 RESID 131 (V): CB 30.272 33.086 -2.814 RESID 132 (A): N 134.824 129.819 5.005 RESID 132 (A): HA 4.931 4.879 0.052 RESID 132 (A): CA 49.999 50.671 -0.672 RESID 132 (A): CB 21.422 21.413 0.009 RESID 133 (E): N 118.979 124.930 -5.951 RESID 133 (E): HA 3.826 4.075 -0.249 RESID 133 (E): CA 57.065 57.734 -0.669 RESID 133 (E): CB 26.406 28.317 -1.911 RESID 134 (G): N 100.017 104.339 -4.322 RESID 134 (G): CA 45.352 45.497 -0.145 RESID 135 (V): N 122.381 121.721 0.660 RESID 135 (V): HA 4.560 4.137 0.423 RESID 135 (V): CA 60.885 62.046 -1.161 RESID 135 (V): CB 32.542 32.823 -0.281 RESID 136 (V): N 126.302 126.228 0.074 RESID 136 (V): HA 4.254 4.789 -0.535 RESID 136 (V): CA 63.608 61.497 2.111 RESID 136 (V): CB 30.519 32.957 -2.438 RESID 137 (V): N 118.757 120.760 -2.003 RESID 137 (V): HA 5.743 5.154 0.589 RESID 137 (V): CA 58.252 59.821 -1.569 RESID 137 (V): CB 36.378 35.937 0.441 RESID 138 (H): N 120.902 124.060 -3.158 RESID 138 (H): HA 4.434 4.336 0.098 RESID 138 (H): CA 56.439 57.180 -0.741 RESID 138 (H): CB 30.583 29.786 0.797 N HA C CA CB H RESID 2 (L): 9999.999 -0.043 9999.999 -0.004 -1.022 9999.999 RESID 3 (A): 9999.999 0.212 9999.999 0.865 1.884 9999.999 RESID 4 (E): 9999.999 0.037 9999.999 -1.328 2.391 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.014 9999.999 9999.999 RESID 6 (T): 9999.999 0.060 9999.999 1.382 -0.477 9999.999 RESID 7 (R): 9999.999 0.156 9999.999 -0.247 9999.999 9999.999 RESID 8 (I): 9999.999 -0.166 9999.999 -1.274 0.071 9999.999 RESID 9 (F): 9999.999 0.015 9999.999 -0.783 0.750 9999.999 RESID 10 (D): 9999.999 0.526 9999.999 -1.079 0.345 9999.999 RESID 11 (P): 9999.999 -0.453 9999.999 -2.459 -1.194 9999.999 RESID 12 (V): 9999.999 -0.053 9999.999 -0.823 9999.999 9999.999 RESID 13 (T): 9999.999 -0.014 9999.999 -1.909 -0.869 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.018 9999.999 9999.999 RESID 15 (T): 9999.999 -0.449 9999.999 0.308 -1.384 9999.999 RESID 16 (T): 9999.999 0.356 9999.999 -0.492 0.149 9999.999 RESID 17 (H): 9999.999 -0.504 9999.999 -0.193 2.995 9999.999 RESID 18 (R): 9999.999 0.086 9999.999 -0.595 -2.113 9999.999 RESID 19 (I): 9999.999 -0.228 9999.999 1.839 0.092 9999.999 RESID 20 (E): 9999.999 -1.103 9999.999 -1.369 -0.208 9999.999 RESID 21 (D): 9999.999 0.147 9999.999 -0.940 -0.592 9999.999 RESID 22 (V): 9999.999 -0.248 9999.999 -0.737 -0.187 9999.999 RESID 23 (V): 9999.999 0.321 9999.999 0.026 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.003 9999.999 9999.999 RESID 26 (R): 9999.999 -1.754 9999.999 -1.196 -0.786 9999.999 RESID 27 (K): 9999.999 -0.388 9999.999 9999.999 0.826 9999.999 RESID 28 (P): 9999.999 0.516 9999.999 -2.305 -3.735 9999.999 RESID 29 (I): 9999.999 0.270 9999.999 -1.022 -0.203 9999.999 RESID 30 (H): 9999.999 -0.132 9999.999 1.899 -3.431 9999.999 RESID 31 (V): 9999.999 0.342 9999.999 -1.558 -2.217 9999.999 RESID 32 (V): 9999.999 -0.340 9999.999 0.782 9999.999 9999.999 RESID 33 (A): 9999.999 -0.780 9999.999 -0.559 0.579 9999.999 RESID 34 (A): 9999.999 -0.211 9999.999 -0.952 9999.999 9999.999 RESID 35 (A): 9999.999 -0.075 9999.999 0.157 -1.786 9999.999 RESID 36 (K): 9999.999 0.171 9999.999 0.177 9999.999 9999.999 RESID 37 (D): 9999.999 -0.193 9999.999 -1.552 -1.811 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.937 9999.999 9999.999 RESID 39 (T): 9999.999 -0.272 9999.999 0.697 -0.434 9999.999 RESID 40 (L): 9999.999 0.169 9999.999 -1.114 -1.215 9999.999 RESID 41 (H): 9999.999 -0.366 9999.999 -0.082 1.768 9999.999 RESID 42 (A): 9999.999 0.963 9999.999 -1.504 -0.669 9999.999 RESID 43 (R): 9999.999 0.261 9999.999 -2.063 2.212 9999.999 RESID 44 (P): 9999.999 0.436 9999.999 -0.277 0.366 9999.999 RESID 45 (V): 9999.999 -0.059 9999.999 0.312 -1.147 9999.999 RESID 46 (V): 9999.999 -0.214 9999.999 -1.164 -0.164 9999.999 RESID 47 (S): 9999.999 -0.021 9999.999 0.529 -0.187 9999.999 RESID 48 (W): 9999.999 -0.850 9999.999 2.354 0.045 9999.999 RESID 49 (F): 9999.999 -0.045 9999.999 -0.566 -2.619 9999.999 RESID 50 (D): 9999.999 -0.727 9999.999 0.590 -1.690 9999.999 RESID 51 (Q): 9999.999 0.332 9999.999 -0.180 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.200 9999.999 9999.999 RESID 53 (T): 9999.999 -0.038 9999.999 -0.620 -1.533 9999.999 RESID 54 (R): 9999.999 -0.230 9999.999 -0.450 1.075 9999.999 RESID 55 (D): 9999.999 0.019 9999.999 -0.376 -0.270 9999.999 RESID 56 (V): 9999.999 -0.140 9999.999 -0.779 -1.096 9999.999 RESID 57 (I): 9999.999 -0.261 9999.999 -0.736 1.331 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.422 9999.999 9999.999 RESID 59 (L): 9999.999 -0.071 9999.999 -1.317 -0.228 9999.999 RESID 60 (R): 9999.999 0.121 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 -0.024 9999.999 -1.121 -1.221 9999.999 RESID 62 (A): 9999.999 0.107 9999.999 0.755 0.049 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.625 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.651 9999.999 9999.999 RESID 65 (A): 9999.999 -0.336 9999.999 0.503 -2.225 9999.999 RESID 66 (I): 9999.999 -0.338 9999.999 -0.044 -1.461 9999.999 RESID 67 (L): 9999.999 -0.268 9999.999 0.143 -1.322 9999.999 RESID 68 (W): 9999.999 0.143 9999.999 -1.024 -1.008 9999.999 RESID 69 (A): 9999.999 0.303 9999.999 -1.932 -1.245 9999.999 RESID 70 (T): 9999.999 0.320 9999.999 0.144 -1.375 9999.999 RESID 71 (P): 9999.999 -0.349 9999.999 -0.709 9999.999 9999.999 RESID 72 (D): 9999.999 -0.142 9999.999 -1.528 9999.999 9999.999 RESID 73 (H): 9999.999 -0.715 9999.999 1.286 1.856 9999.999 RESID 74 (K): 9999.999 0.014 9999.999 0.681 9999.999 9999.999 RESID 75 (V): 9999.999 -0.088 9999.999 -0.624 1.167 9999.999 RESID 76 (L): 9999.999 -0.692 9999.999 0.952 -3.296 9999.999 RESID 77 (T): 9999.999 0.511 9999.999 -0.659 9999.999 9999.999 RESID 78 (E): 9999.999 -0.250 9999.999 -0.437 0.081 9999.999 RESID 79 (Y): 9999.999 0.192 9999.999 -2.505 -1.110 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.689 9999.999 9999.999 RESID 81 (W): 9999.999 -0.233 9999.999 0.430 -1.637 9999.999 RESID 82 (R): 9999.999 -0.234 9999.999 -0.143 9999.999 9999.999 RESID 83 (A): 9999.999 -0.103 9999.999 -0.938 9999.999 9999.999 RESID 84 (A): 9999.999 -0.134 9999.999 9999.999 -1.306 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.012 9999.999 -0.805 0.622 9999.999 RESID 87 (L): 9999.999 -0.458 9999.999 0.808 -2.296 9999.999 RESID 88 (R): 9999.999 -0.289 9999.999 -1.251 9999.999 9999.999 RESID 89 (K): 9999.999 -0.383 9999.999 -0.163 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.858 9999.999 9999.999 RESID 91 (D): 9999.999 -0.059 9999.999 1.726 9999.999 9999.999 RESID 92 (R): 9999.999 0.210 9999.999 -0.781 0.207 9999.999 RESID 93 (V): 9999.999 -0.065 9999.999 -0.917 9999.999 9999.999 RESID 94 (A): 9999.999 0.085 9999.999 -0.639 -0.120 9999.999 RESID 95 (V): 9999.999 0.354 9999.999 -1.647 -0.260 9999.999 RESID 96 (R): 9999.999 -0.686 9999.999 -0.720 -1.262 9999.999 RESID 97 (D): 9999.999 -0.393 9999.999 0.920 0.523 9999.999 RESID 98 (V): 9999.999 -0.319 9999.999 -0.372 -0.383 9999.999 RESID 99 (E): 9999.999 0.058 9999.999 -0.916 -0.395 9999.999 RESID 100 (T): 9999.999 -0.086 9999.999 -0.953 1.596 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.097 9999.999 9999.999 RESID 102 (E): 9999.999 -0.092 9999.999 -0.852 0.774 9999.999 RESID 103 (L): 9999.999 -0.030 9999.999 1.163 -0.682 9999.999 RESID 104 (R): 9999.999 -0.455 9999.999 -0.456 -1.355 9999.999 RESID 105 (Y): 9999.999 -0.064 9999.999 0.324 -1.790 9999.999 RESID 106 (S): 9999.999 -0.257 9999.999 -1.700 -0.527 9999.999 RESID 107 (V): 9999.999 -0.138 9999.999 0.104 0.665 9999.999 RESID 108 (I): 9999.999 -0.046 9999.999 -0.181 0.149 9999.999 RESID 109 (R): 9999.999 0.006 9999.999 -2.236 9999.999 9999.999 RESID 110 (E): 9999.999 -0.348 9999.999 -0.231 -0.011 9999.999 RESID 111 (V): 9999.999 0.128 9999.999 -0.417 -1.614 9999.999 RESID 112 (L): 9999.999 -0.096 9999.999 0.974 -0.866 9999.999 RESID 113 (P): 9999.999 -0.047 9999.999 -0.780 0.364 9999.999 RESID 114 (T): 9999.999 0.107 9999.999 0.720 -1.164 9999.999 RESID 115 (R): 9999.999 -0.297 9999.999 -0.159 -1.196 9999.999 RESID 116 (R): 9999.999 0.310 9999.999 -1.974 -0.323 9999.999 RESID 117 (A): 9999.999 -0.155 9999.999 -0.644 0.286 9999.999 RESID 118 (R): 9999.999 -0.671 9999.999 1.971 -1.479 9999.999 RESID 119 (T): 9999.999 0.128 9999.999 1.055 0.624 9999.999 RESID 120 (F): 9999.999 0.048 9999.999 1.794 2.338 9999.999 RESID 121 (D): 9999.999 -0.038 9999.999 1.506 2.760 9999.999 RESID 122 (L): 9999.999 -0.135 9999.999 9999.999 2.233 9999.999 RESID 123 (E): 9999.999 -0.158 9999.999 -1.076 9999.999 9999.999 RESID 124 (V): 9999.999 -0.431 9999.999 -0.563 0.523 9999.999 RESID 125 (E): 9999.999 -0.929 9999.999 1.818 0.241 9999.999 RESID 126 (E): 9999.999 -0.804 9999.999 2.563 0.222 9999.999 RESID 127 (L): 9999.999 0.139 9999.999 -0.229 9999.999 9999.999 RESID 128 (H): 9999.999 0.174 9999.999 -1.967 -1.572 9999.999 RESID 129 (T): 9999.999 0.031 9999.999 -2.835 1.873 9999.999 RESID 130 (L): 9999.999 0.217 9999.999 0.789 -1.127 9999.999 RESID 131 (V): 9999.999 0.082 9999.999 0.059 -2.814 9999.999 RESID 132 (A): 9999.999 0.052 9999.999 -0.672 0.009 9999.999 RESID 133 (E): 9999.999 -0.249 9999.999 -0.669 -1.911 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.145 9999.999 9999.999 RESID 135 (V): 9999.999 0.423 9999.999 -1.161 -0.281 9999.999 RESID 136 (V): 9999.999 -0.535 9999.999 2.111 -2.438 9999.999 RESID 137 (V): 9999.999 0.589 9999.999 -1.569 0.441 9999.999 RESID 138 (H): 9999.999 0.098 9999.999 -0.741 0.797 9999.999 RMS(OBS, PRED) for N (n=130): 3.48393 ppm Std.dev. of prediction error for HA: 0.380257 ppm Average of prediction error for HA: 0.0977506 (> 3*0.380257/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.392703 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.08097 ppm Average of prediction error for CA: 0.366333 (> 3*1.08097/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.14181 ppm RMS(OBS, PRED) for CB (n=102): 1.4161 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 12: Atom Original SPARTA Difference RESID 2 (L): N 122.945 121.820 1.125 RESID 2 (L): HA 5.005 5.024 -0.019 RESID 2 (L): CA 53.355 53.548 -0.193 RESID 2 (L): CB 43.858 43.697 0.161 RESID 3 (A): N 121.232 127.690 -6.458 RESID 3 (A): HA 4.730 4.658 0.072 RESID 3 (A): CA 52.302 51.867 0.435 RESID 3 (A): CB 21.769 19.859 1.910 RESID 4 (E): N 121.283 121.327 -0.044 RESID 4 (E): HA 4.074 4.185 -0.111 RESID 4 (E): CA 57.136 58.471 -1.335 RESID 4 (E): CB 31.847 29.509 2.338 RESID 5 (G): N 119.858 115.117 4.741 RESID 5 (G): CA 44.157 45.171 -1.014 RESID 6 (T): N 117.099 116.729 0.370 RESID 6 (T): HA 4.301 4.215 0.086 RESID 6 (T): CA 65.228 63.797 1.431 RESID 6 (T): CB 68.654 69.166 -0.512 RESID 7 (R): N 130.107 127.478 2.629 RESID 7 (R): HA 4.878 4.868 0.010 RESID 7 (R): CA 55.868 56.049 -0.181 RESID 8 (I): N 123.872 125.419 -1.547 RESID 8 (I): HA 4.531 4.773 -0.242 RESID 8 (I): CA 59.240 60.259 -1.019 RESID 8 (I): CB 40.450 38.868 1.582 RESID 9 (F): N 129.317 129.416 -0.099 RESID 9 (F): HA 4.832 4.796 0.036 RESID 9 (F): CA 56.960 59.087 -2.127 RESID 9 (F): CB 40.542 40.075 0.467 RESID 10 (D): N 128.073 126.889 1.184 RESID 10 (D): HA 5.529 5.101 0.428 RESID 10 (D): CA 49.160 50.013 -0.853 RESID 10 (D): CB 43.037 42.465 0.572 RESID 11 (P): HA 3.974 4.507 -0.533 RESID 11 (P): CA 62.348 64.477 -2.129 RESID 11 (P): CB 30.977 32.093 -1.116 RESID 12 (V): N 124.105 116.418 7.687 RESID 12 (V): HA 3.591 3.711 -0.120 RESID 12 (V): CA 64.849 65.437 -0.588 RESID 13 (T): N 107.133 108.946 -1.813 RESID 13 (T): HA 4.228 4.299 -0.071 RESID 13 (T): CA 60.944 62.598 -1.654 RESID 13 (T): CB 69.447 70.406 -0.959 RESID 14 (G): N 112.897 112.188 0.709 RESID 14 (G): CA 45.650 45.711 -0.061 RESID 15 (T): N 117.286 115.454 1.832 RESID 15 (T): HA 4.276 4.600 -0.324 RESID 15 (T): CA 61.382 61.046 0.336 RESID 15 (T): CB 70.037 71.317 -1.280 RESID 16 (T): N 120.518 119.183 1.335 RESID 16 (T): HA 4.911 4.681 0.230 RESID 16 (T): CA 62.321 62.404 -0.083 RESID 16 (T): CB 69.184 69.266 -0.082 RESID 17 (H): N 127.011 126.118 0.893 RESID 17 (H): HA 4.586 5.120 -0.534 RESID 17 (H): CA 54.406 54.436 -0.030 RESID 17 (H): CB 35.299 32.361 2.938 RESID 18 (R): N 120.890 121.760 -0.870 RESID 18 (R): HA 4.679 4.498 0.181 RESID 18 (R): CA 54.802 54.923 -0.121 RESID 18 (R): CB 29.657 31.855 -2.198 RESID 19 (I): N 125.005 126.363 -1.358 RESID 19 (I): HA 3.696 3.854 -0.158 RESID 19 (I): CA 66.021 63.929 2.092 RESID 19 (I): CB 37.936 37.792 0.144 RESID 20 (E): N 123.813 119.216 4.597 RESID 20 (E): HA 2.787 3.328 -0.541 RESID 20 (E): CA 57.675 58.505 -0.830 RESID 20 (E): CB 28.945 28.727 0.218 RESID 21 (D): N 123.330 120.800 2.530 RESID 21 (D): HA 4.489 4.358 0.131 RESID 21 (D): CA 55.734 56.711 -0.977 RESID 21 (D): CB 40.038 41.070 -1.032 RESID 22 (V): N 121.407 119.419 1.988 RESID 22 (V): HA 3.303 3.581 -0.278 RESID 22 (V): CA 65.768 66.240 -0.472 RESID 22 (V): CB 31.327 31.584 -0.257 RESID 23 (V): N 116.800 120.751 -3.951 RESID 23 (V): HA 3.928 3.740 0.188 RESID 23 (V): CA 66.310 66.405 -0.095 RESID 24 (G): N 120.577 108.282 12.295 RESID 25 (G): N 103.034 108.466 -5.432 RESID 25 (G): CA 43.755 44.867 -1.112 RESID 26 (R): N 122.306 116.660 5.646 RESID 26 (R): HA 1.544 3.595 -2.051 RESID 26 (R): CA 55.119 56.432 -1.313 RESID 26 (R): CB 26.620 27.482 -0.862 RESID 27 (K): N 115.887 119.393 -3.506 RESID 27 (K): HA 4.168 4.399 -0.231 RESID 27 (K): CB 33.503 32.409 1.094 RESID 28 (P): HA 5.145 4.981 0.164 RESID 28 (P): CA 61.507 62.519 -1.012 RESID 28 (P): CB 27.787 30.070 -2.283 RESID 29 (I): N 116.657 123.804 -7.147 RESID 29 (I): HA 4.443 4.803 -0.360 RESID 29 (I): CA 60.723 58.390 2.333 RESID 29 (I): CB 38.563 40.189 -1.626 RESID 30 (H): N 118.274 120.721 -2.447 RESID 30 (H): HA 5.152 5.262 -0.110 RESID 30 (H): CA 55.902 54.578 1.324 RESID 30 (H): CB 30.925 33.618 -2.693 RESID 31 (V): N 107.262 115.733 -8.471 RESID 31 (V): HA 5.212 4.898 0.314 RESID 31 (V): CA 57.692 59.177 -1.485 RESID 31 (V): CB 34.153 36.078 -1.925 RESID 32 (V): N 119.900 122.960 -3.060 RESID 32 (V): HA 4.246 4.397 -0.151 RESID 32 (V): CA 62.504 62.688 -0.184 RESID 33 (A): N 128.967 130.304 -1.337 RESID 33 (A): HA 4.522 5.366 -0.844 RESID 33 (A): CA 49.594 50.239 -0.645 RESID 33 (A): CB 23.635 22.229 1.406 RESID 34 (A): N 121.236 121.726 -0.490 RESID 34 (A): HA 5.207 5.517 -0.310 RESID 34 (A): CA 49.704 50.182 -0.478 RESID 35 (A): N 125.943 122.866 3.077 RESID 35 (A): HA 4.633 4.737 -0.104 RESID 35 (A): CA 50.168 49.898 0.270 RESID 35 (A): CB 20.121 21.514 -1.393 RESID 36 (K): N 121.159 117.723 3.436 RESID 36 (K): HA 4.272 4.165 0.107 RESID 36 (K): CA 58.723 58.608 0.115 RESID 37 (D): N 115.815 116.333 -0.518 RESID 37 (D): HA 4.526 4.549 -0.023 RESID 37 (D): CA 52.534 53.753 -1.219 RESID 37 (D): CB 39.654 41.245 -1.591 RESID 38 (G): N 107.649 109.498 -1.849 RESID 38 (G): CA 45.025 45.171 -0.146 RESID 39 (T): N 110.428 113.566 -3.138 RESID 39 (T): HA 4.265 4.527 -0.262 RESID 39 (T): CA 60.883 61.206 -0.323 RESID 39 (T): CB 70.144 71.072 -0.928 RESID 40 (L): N 120.829 123.947 -3.118 RESID 40 (L): HA 5.312 5.324 -0.012 RESID 40 (L): CA 53.146 53.666 -0.520 RESID 40 (L): CB 41.870 43.289 -1.419 RESID 41 (H): N 120.175 124.583 -4.408 RESID 41 (H): HA 4.622 5.307 -0.685 RESID 41 (H): CA 54.675 54.377 0.298 RESID 41 (H): CB 35.374 33.447 1.927 RESID 42 (A): N 125.084 127.661 -2.577 RESID 42 (A): HA 5.530 4.394 1.136 RESID 42 (A): CA 50.934 52.164 -1.230 RESID 42 (A): CB 18.920 19.403 -0.483 RESID 43 (R): N 124.440 121.598 2.842 RESID 43 (R): HA 5.177 4.888 0.289 RESID 43 (R): CA 50.736 52.742 -2.006 RESID 43 (R): CB 35.105 33.124 1.981 RESID 44 (P): HA 4.506 4.118 0.388 RESID 44 (P): CA 61.661 62.011 -0.350 RESID 44 (P): CB 32.437 32.111 0.326 RESID 45 (V): N 119.113 120.587 -1.474 RESID 45 (V): HA 4.195 4.095 0.100 RESID 45 (V): CA 61.770 61.732 0.038 RESID 45 (V): CB 32.099 32.360 -0.261 RESID 46 (V): N 114.811 119.361 -4.550 RESID 46 (V): HA 4.117 4.274 -0.157 RESID 46 (V): CA 59.689 60.819 -1.130 RESID 46 (V): CB 33.207 33.304 -0.097 RESID 47 (S): N 113.271 112.341 0.930 RESID 47 (S): HA 3.992 4.453 -0.461 RESID 47 (S): CA 56.916 56.497 0.419 RESID 47 (S): CB 65.285 65.790 -0.505 RESID 48 (W): N 120.998 123.265 -2.267 RESID 48 (W): HA 4.518 5.326 -0.808 RESID 48 (W): CA 58.275 55.794 2.481 RESID 48 (W): CB 32.474 31.037 1.437 RESID 49 (F): N 120.098 122.317 -2.219 RESID 49 (F): HA 5.159 5.100 0.059 RESID 49 (F): CA 55.741 56.295 -0.554 RESID 49 (F): CB 40.992 43.663 -2.671 RESID 50 (D): N 127.259 121.604 5.655 RESID 50 (D): HA 4.829 5.437 -0.608 RESID 50 (D): CA 53.464 53.249 0.215 RESID 50 (D): CB 40.713 42.231 -1.518 RESID 51 (Q): N 123.758 120.693 3.065 RESID 51 (Q): HA 4.902 4.580 0.322 RESID 51 (Q): CA 55.613 55.751 -0.138 RESID 52 (G): N 108.682 107.639 1.043 RESID 52 (G): CA 44.063 44.632 -0.569 RESID 53 (T): N 118.925 115.958 2.967 RESID 53 (T): HA 4.734 4.895 -0.161 RESID 53 (T): CA 62.734 63.035 -0.301 RESID 53 (T): CB 67.881 69.667 -1.786 RESID 54 (R): N 125.981 123.622 2.359 RESID 54 (R): HA 4.677 4.866 -0.189 RESID 54 (R): CA 53.580 53.992 -0.412 RESID 54 (R): CB 35.619 34.759 0.860 RESID 55 (D): N 119.621 120.788 -1.167 RESID 55 (D): HA 4.973 5.480 -0.507 RESID 55 (D): CA 54.236 53.865 0.371 RESID 55 (D): CB 40.704 42.027 -1.323 RESID 56 (V): N 114.565 118.702 -4.137 RESID 56 (V): HA 4.804 4.968 -0.164 RESID 56 (V): CA 58.672 59.437 -0.765 RESID 56 (V): CB 34.813 36.039 -1.226 RESID 57 (I): N 114.855 120.625 -5.770 RESID 57 (I): HA 4.740 5.110 -0.370 RESID 57 (I): CA 58.799 59.384 -0.585 RESID 57 (I): CB 41.197 40.185 1.012 RESID 58 (G): N 107.378 109.263 -1.885 RESID 58 (G): CA 43.036 43.168 -0.132 RESID 59 (L): N 124.061 125.066 -1.005 RESID 59 (L): HA 4.677 4.761 -0.084 RESID 59 (L): CA 52.282 53.652 -1.370 RESID 59 (L): CB 42.668 42.880 -0.212 RESID 60 (R): N 124.178 125.425 -1.247 RESID 60 (R): HA 4.799 4.693 0.106 RESID 61 (I): N 128.222 128.500 -0.278 RESID 61 (I): HA 4.492 4.437 0.055 RESID 61 (I): CA 58.741 59.959 -1.218 RESID 61 (I): CB 37.622 39.088 -1.466 RESID 62 (A): N 128.005 128.528 -0.523 RESID 62 (A): HA 4.108 3.952 0.156 RESID 62 (A): CA 54.129 53.970 0.159 RESID 62 (A): CB 18.002 18.751 -0.749 RESID 63 (G): CA 44.912 46.511 -1.599 RESID 64 (G): N 107.906 108.069 -0.163 RESID 64 (G): CA 44.751 44.010 0.741 RESID 65 (A): N 125.759 123.823 1.936 RESID 65 (A): HA 4.394 4.800 -0.406 RESID 65 (A): CA 51.764 51.148 0.616 RESID 65 (A): CB 19.458 20.985 -1.527 RESID 66 (I): N 118.136 113.489 4.647 RESID 66 (I): HA 4.705 5.299 -0.594 RESID 66 (I): CA 59.670 58.900 0.770 RESID 66 (I): CB 40.415 41.603 -1.188 RESID 67 (L): N 127.715 123.995 3.720 RESID 67 (L): HA 4.728 4.939 -0.211 RESID 67 (L): CA 53.331 53.188 0.143 RESID 67 (L): CB 44.102 44.877 -0.775 RESID 68 (W): N 129.332 128.875 0.457 RESID 68 (W): HA 5.672 5.401 0.271 RESID 68 (W): CA 54.812 55.997 -1.185 RESID 68 (W): CB 29.742 29.592 0.150 RESID 69 (A): N 124.233 126.135 -1.902 RESID 69 (A): HA 5.243 5.292 -0.049 RESID 69 (A): CA 49.203 50.644 -1.441 RESID 69 (A): CB 22.138 23.702 -1.564 RESID 70 (T): N 111.459 110.998 0.461 RESID 70 (T): HA 5.152 4.849 0.303 RESID 70 (T): CA 60.495 60.344 0.151 RESID 70 (T): CB 67.570 68.976 -1.406 RESID 71 (P): HA 4.165 4.530 -0.365 RESID 71 (P): CA 64.390 64.870 -0.480 RESID 72 (D): N 112.234 117.246 -5.012 RESID 72 (D): HA 4.505 4.781 -0.276 RESID 72 (D): CA 52.827 54.265 -1.438 RESID 73 (H): N 125.389 121.146 4.243 RESID 73 (H): HA 3.796 4.503 -0.707 RESID 73 (H): CA 58.310 57.147 1.163 RESID 73 (H): CB 32.385 30.682 1.703 RESID 74 (K): N 127.412 125.467 1.945 RESID 74 (K): HA 4.661 4.627 0.034 RESID 74 (K): CA 56.845 56.168 0.677 RESID 75 (V): N 125.726 125.778 -0.052 RESID 75 (V): HA 4.754 4.808 -0.054 RESID 75 (V): CA 60.739 61.575 -0.836 RESID 75 (V): CB 35.276 33.802 1.474 RESID 76 (L): N 129.759 129.126 0.633 RESID 76 (L): HA 3.514 4.449 -0.935 RESID 76 (L): CA 55.222 53.916 1.306 RESID 76 (L): CB 39.052 43.086 -4.034 RESID 77 (T): N 116.138 117.381 -1.243 RESID 77 (T): HA 5.295 4.846 0.449 RESID 77 (T): CA 59.543 59.918 -0.375 RESID 78 (E): N 119.986 119.768 0.218 RESID 78 (E): HA 3.558 3.976 -0.418 RESID 78 (E): CA 57.551 58.466 -0.915 RESID 78 (E): CB 28.385 28.982 -0.597 RESID 79 (Y): N 117.251 118.797 -1.546 RESID 79 (Y): HA 4.749 4.522 0.227 RESID 79 (Y): CA 55.553 58.422 -2.869 RESID 79 (Y): CB 37.935 39.055 -1.120 RESID 80 (G): N 106.884 106.670 0.214 RESID 80 (G): CA 42.757 43.962 -1.205 RESID 81 (W): N 125.593 122.152 3.441 RESID 81 (W): HA 4.884 4.975 -0.091 RESID 81 (W): CA 57.790 58.582 -0.792 RESID 81 (W): CB 29.255 29.676 -0.421 RESID 82 (R): N 124.625 124.821 -0.196 RESID 82 (R): HA 4.773 5.064 -0.291 RESID 82 (R): CA 53.895 54.366 -0.471 RESID 83 (A): N 125.891 128.563 -2.672 RESID 83 (A): HA 4.293 4.524 -0.231 RESID 83 (A): CA 51.686 52.554 -0.868 RESID 84 (A): N 125.790 126.239 -0.449 RESID 84 (A): HA 3.930 4.019 -0.089 RESID 84 (A): CB 17.269 18.508 -1.239 RESID 85 (G): N 102.306 105.074 -2.768 RESID 86 (E): N 117.564 118.056 -0.492 RESID 86 (E): HA 4.414 4.414 0.000 RESID 86 (E): CA 55.233 56.510 -1.277 RESID 86 (E): CB 30.231 30.344 -0.113 RESID 87 (L): N 119.746 121.580 -1.834 RESID 87 (L): HA 4.417 4.263 0.154 RESID 87 (L): CA 54.274 54.095 0.179 RESID 87 (L): CB 41.471 42.866 -1.395 RESID 88 (R): N 120.899 122.033 -1.134 RESID 88 (R): HA 4.627 4.913 -0.286 RESID 88 (R): CA 52.594 53.887 -1.293 RESID 89 (K): N 119.795 124.638 -4.843 RESID 89 (K): HA 3.669 4.081 -0.412 RESID 89 (K): CA 57.770 57.372 0.398 RESID 90 (G): N 115.070 112.446 2.624 RESID 90 (G): CA 44.499 45.326 -0.827 RESID 91 (D): N 121.652 122.079 -0.427 RESID 91 (D): HA 4.716 4.644 0.072 RESID 91 (D): CA 55.866 53.847 2.019 RESID 92 (R): N 117.826 124.906 -7.080 RESID 92 (R): HA 5.241 5.110 0.131 RESID 92 (R): CA 54.976 55.347 -0.371 RESID 92 (R): CB 31.655 32.411 -0.756 RESID 93 (V): N 115.034 118.291 -3.257 RESID 93 (V): HA 4.839 4.970 -0.131 RESID 93 (V): CA 58.222 58.953 -0.731 RESID 94 (A): N 126.192 124.525 1.667 RESID 94 (A): HA 4.271 3.783 0.488 RESID 94 (A): CA 50.975 51.466 -0.491 RESID 94 (A): CB 18.748 18.690 0.058 RESID 95 (V): N 115.179 116.415 -1.236 RESID 95 (V): HA 5.317 5.122 0.195 RESID 95 (V): CA 57.154 58.717 -1.563 RESID 95 (V): CB 35.186 35.541 -0.355 RESID 96 (R): N 119.288 123.444 -4.156 RESID 96 (R): HA 4.230 4.554 -0.324 RESID 96 (R): CA 53.613 55.257 -1.644 RESID 96 (R): CB 31.697 31.427 0.270 RESID 97 (D): N 131.180 125.850 5.330 RESID 97 (D): HA 4.415 4.781 -0.366 RESID 97 (D): CA 53.887 52.989 0.898 RESID 97 (D): CB 42.723 42.041 0.682 RESID 98 (V): N 126.152 126.714 -0.562 RESID 98 (V): HA 3.489 3.907 -0.418 RESID 98 (V): CA 64.431 64.461 -0.030 RESID 98 (V): CB 31.047 31.779 -0.732 RESID 99 (E): N 118.883 121.704 -2.821 RESID 99 (E): HA 4.127 4.053 0.074 RESID 99 (E): CA 58.178 59.066 -0.888 RESID 99 (E): CB 29.591 29.847 -0.256 RESID 100 (T): N 106.301 111.876 -5.575 RESID 100 (T): HA 4.316 4.415 -0.099 RESID 100 (T): CA 61.407 62.215 -0.808 RESID 100 (T): CB 70.856 68.960 1.896 RESID 101 (G): N 111.204 110.206 0.998 RESID 101 (G): CA 45.284 45.523 -0.239 RESID 102 (E): N 118.458 120.468 -2.010 RESID 102 (E): HA 4.301 4.500 -0.199 RESID 102 (E): CA 55.160 55.735 -0.575 RESID 102 (E): CB 31.769 31.007 0.762 RESID 103 (L): N 121.701 120.317 1.384 RESID 103 (L): HA 4.716 4.689 0.027 RESID 103 (L): CA 54.930 54.071 0.859 RESID 103 (L): CB 42.346 42.934 -0.588 RESID 104 (R): N 127.157 119.849 7.308 RESID 104 (R): HA 4.403 4.869 -0.466 RESID 104 (R): CA 53.201 53.662 -0.461 RESID 104 (R): CB 32.989 34.655 -1.666 RESID 105 (Y): N 116.202 119.099 -2.897 RESID 105 (Y): HA 5.490 5.481 0.009 RESID 105 (Y): CA 56.831 57.039 -0.208 RESID 105 (Y): CB 40.116 41.307 -1.191 RESID 106 (S): N 118.250 115.457 2.793 RESID 106 (S): HA 4.807 5.160 -0.353 RESID 106 (S): CA 55.888 57.479 -1.591 RESID 106 (S): CB 66.301 66.925 -0.624 RESID 107 (V): N 122.160 117.752 4.408 RESID 107 (V): HA 4.423 4.673 -0.250 RESID 107 (V): CA 61.369 60.530 0.839 RESID 107 (V): CB 33.633 33.366 0.267 RESID 108 (I): N 123.427 124.769 -1.342 RESID 108 (I): HA 4.100 4.186 -0.086 RESID 108 (I): CA 61.321 61.568 -0.247 RESID 108 (I): CB 37.408 38.115 -0.707 RESID 109 (R): N 130.207 126.345 3.862 RESID 109 (R): HA 4.254 4.432 -0.178 RESID 109 (R): CA 55.904 57.136 -1.232 RESID 110 (E): N 116.804 117.706 -0.902 RESID 110 (E): HA 4.274 4.646 -0.372 RESID 110 (E): CA 55.889 56.215 -0.326 RESID 110 (E): CB 33.186 33.626 -0.440 RESID 111 (V): N 125.709 127.116 -1.407 RESID 111 (V): HA 4.709 4.434 0.275 RESID 111 (V): CA 60.903 61.969 -1.066 RESID 111 (V): CB 31.927 32.568 -0.641 RESID 112 (L): N 132.638 128.614 4.024 RESID 112 (L): HA 4.741 4.815 -0.074 RESID 112 (L): CA 52.655 51.695 0.960 RESID 112 (L): CB 40.998 42.841 -1.843 RESID 113 (P): HA 4.532 4.644 -0.112 RESID 113 (P): CA 61.916 62.314 -0.398 RESID 113 (P): CB 32.608 32.406 0.202 RESID 114 (T): N 112.542 112.617 -0.075 RESID 114 (T): HA 4.973 4.769 0.204 RESID 114 (T): CA 61.865 61.150 0.715 RESID 114 (T): CB 69.345 70.442 -1.097 RESID 115 (R): N 123.213 119.938 3.275 RESID 115 (R): HA 4.694 4.903 -0.209 RESID 115 (R): CA 54.302 54.069 0.233 RESID 115 (R): CB 32.684 33.688 -1.004 RESID 116 (R): N 119.004 119.814 -0.810 RESID 116 (R): HA 4.879 5.287 -0.408 RESID 116 (R): CA 54.554 54.528 0.026 RESID 116 (R): CB 30.285 33.936 -3.651 RESID 117 (A): N 124.834 122.685 2.149 RESID 117 (A): HA 4.599 4.685 -0.086 RESID 117 (A): CA 50.434 50.888 -0.454 RESID 117 (A): CB 23.139 22.880 0.259 RESID 118 (R): N 120.885 119.145 1.740 RESID 118 (R): HA 3.925 4.535 -0.610 RESID 118 (R): CA 57.559 56.322 1.237 RESID 118 (R): CB 30.409 30.992 -0.583 RESID 119 (T): N 111.492 113.322 -1.830 RESID 119 (T): HA 5.309 5.399 -0.090 RESID 119 (T): CA 60.071 59.296 0.775 RESID 119 (T): CB 72.737 71.602 1.135 RESID 120 (F): N 113.949 120.134 -6.185 RESID 120 (F): HA 5.311 5.266 0.045 RESID 120 (F): CA 57.898 56.128 1.770 RESID 120 (F): CB 46.203 43.791 2.412 RESID 121 (D): N 118.841 119.395 -0.554 RESID 121 (D): HA 5.352 5.514 -0.162 RESID 121 (D): CA 55.227 53.308 1.919 RESID 121 (D): CB 47.673 43.928 3.745 RESID 122 (L): N 118.637 125.548 -6.911 RESID 122 (L): HA 4.809 5.166 -0.357 RESID 122 (L): CB 45.915 43.988 1.927 RESID 123 (E): N 118.694 125.234 -6.540 RESID 123 (E): HA 4.515 4.519 -0.004 RESID 123 (E): CA 54.697 56.056 -1.359 RESID 124 (V): N 129.259 126.042 3.217 RESID 124 (V): HA 4.065 4.406 -0.341 RESID 124 (V): CA 61.193 61.045 0.148 RESID 124 (V): CB 33.607 33.610 -0.003 RESID 125 (E): N 128.432 128.139 0.293 RESID 125 (E): HA 3.672 4.086 -0.414 RESID 125 (E): CA 58.494 60.237 -1.743 RESID 125 (E): CB 30.552 29.640 0.912 RESID 126 (E): N 120.993 119.052 1.941 RESID 126 (E): HA 3.570 4.591 -1.021 RESID 126 (E): CA 61.229 57.295 3.934 RESID 126 (E): CB 29.621 32.751 -3.130 RESID 127 (L): N 120.945 121.866 -0.921 RESID 127 (L): HA 4.205 4.441 -0.236 RESID 127 (L): CA 55.681 53.969 1.712 RESID 128 (H): HA 4.584 4.415 0.169 RESID 128 (H): CA 54.566 56.289 -1.723 RESID 128 (H): CB 26.062 28.887 -2.825 RESID 129 (T): N 105.639 113.952 -8.313 RESID 129 (T): HA 4.899 4.908 -0.009 RESID 129 (T): CA 58.380 60.989 -2.609 RESID 129 (T): CB 72.980 71.072 1.908 RESID 130 (L): N 111.598 120.886 -9.288 RESID 130 (L): HA 5.537 5.280 0.257 RESID 130 (L): CA 54.683 53.761 0.922 RESID 130 (L): CB 44.277 45.214 -0.937 RESID 131 (V): N 119.670 121.265 -1.595 RESID 131 (V): HA 4.830 4.784 0.046 RESID 131 (V): CA 61.285 62.752 -1.467 RESID 131 (V): CB 30.272 31.614 -1.342 RESID 132 (A): N 134.824 128.708 6.116 RESID 132 (A): HA 4.931 4.904 0.027 RESID 132 (A): CA 49.999 50.677 -0.678 RESID 132 (A): CB 21.422 21.670 -0.248 RESID 133 (E): N 118.979 125.026 -6.047 RESID 133 (E): HA 3.826 4.065 -0.239 RESID 133 (E): CA 57.065 57.743 -0.678 RESID 133 (E): CB 26.406 28.333 -1.927 RESID 134 (G): N 100.017 104.341 -4.324 RESID 134 (G): CA 45.352 46.205 -0.853 RESID 135 (V): N 122.381 119.862 2.519 RESID 135 (V): HA 4.560 4.742 -0.182 RESID 135 (V): CA 60.885 60.370 0.515 RESID 135 (V): CB 32.542 35.302 -2.760 RESID 136 (V): N 126.302 126.035 0.267 RESID 136 (V): HA 4.254 4.803 -0.549 RESID 136 (V): CA 63.608 61.535 2.073 RESID 136 (V): CB 30.519 32.945 -2.426 RESID 137 (V): N 118.757 120.995 -2.238 RESID 137 (V): HA 5.743 5.219 0.524 RESID 137 (V): CA 58.252 59.743 -1.491 RESID 137 (V): CB 36.378 35.863 0.515 RESID 138 (H): N 120.902 123.897 -2.995 RESID 138 (H): HA 4.434 4.240 0.194 RESID 138 (H): CA 56.439 57.369 -0.930 RESID 138 (H): CB 30.583 30.170 0.413 N HA C CA CB H RESID 2 (L): 9999.999 -0.019 9999.999 -0.193 0.161 9999.999 RESID 3 (A): 9999.999 0.072 9999.999 0.435 1.910 9999.999 RESID 4 (E): 9999.999 -0.111 9999.999 -1.335 2.338 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.014 9999.999 9999.999 RESID 6 (T): 9999.999 0.086 9999.999 1.431 -0.512 9999.999 RESID 7 (R): 9999.999 0.010 9999.999 -0.181 9999.999 9999.999 RESID 8 (I): 9999.999 -0.242 9999.999 -1.019 1.582 9999.999 RESID 9 (F): 9999.999 0.036 9999.999 -2.127 0.467 9999.999 RESID 10 (D): 9999.999 0.428 9999.999 -0.853 0.572 9999.999 RESID 11 (P): 9999.999 -0.533 9999.999 -2.129 -1.116 9999.999 RESID 12 (V): 9999.999 -0.120 9999.999 -0.588 9999.999 9999.999 RESID 13 (T): 9999.999 -0.071 9999.999 -1.654 -0.959 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.061 9999.999 9999.999 RESID 15 (T): 9999.999 -0.324 9999.999 0.336 -1.280 9999.999 RESID 16 (T): 9999.999 0.230 9999.999 -0.083 -0.082 9999.999 RESID 17 (H): 9999.999 -0.534 9999.999 -0.030 2.938 9999.999 RESID 18 (R): 9999.999 0.181 9999.999 -0.121 -2.198 9999.999 RESID 19 (I): 9999.999 -0.158 9999.999 2.092 0.144 9999.999 RESID 20 (E): 9999.999 -0.541 9999.999 -0.830 0.218 9999.999 RESID 21 (D): 9999.999 0.131 9999.999 -0.977 -1.032 9999.999 RESID 22 (V): 9999.999 -0.278 9999.999 -0.472 -0.257 9999.999 RESID 23 (V): 9999.999 0.188 9999.999 -0.095 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.112 9999.999 9999.999 RESID 26 (R): 9999.999 -2.051 9999.999 -1.313 -0.862 9999.999 RESID 27 (K): 9999.999 -0.231 9999.999 9999.999 1.094 9999.999 RESID 28 (P): 9999.999 0.164 9999.999 -1.012 -2.283 9999.999 RESID 29 (I): 9999.999 -0.360 9999.999 2.333 -1.626 9999.999 RESID 30 (H): 9999.999 -0.110 9999.999 1.324 -2.693 9999.999 RESID 31 (V): 9999.999 0.314 9999.999 -1.485 -1.925 9999.999 RESID 32 (V): 9999.999 -0.151 9999.999 -0.184 9999.999 9999.999 RESID 33 (A): 9999.999 -0.844 9999.999 -0.645 1.406 9999.999 RESID 34 (A): 9999.999 -0.310 9999.999 -0.478 9999.999 9999.999 RESID 35 (A): 9999.999 -0.104 9999.999 0.270 -1.393 9999.999 RESID 36 (K): 9999.999 0.107 9999.999 0.115 9999.999 9999.999 RESID 37 (D): 9999.999 -0.023 9999.999 -1.219 -1.591 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.146 9999.999 9999.999 RESID 39 (T): 9999.999 -0.262 9999.999 -0.323 -0.928 9999.999 RESID 40 (L): 9999.999 -0.012 9999.999 -0.520 -1.419 9999.999 RESID 41 (H): 9999.999 -0.685 9999.999 0.298 1.927 9999.999 RESID 42 (A): 9999.999 1.136 9999.999 -1.230 -0.483 9999.999 RESID 43 (R): 9999.999 0.289 9999.999 -2.006 1.981 9999.999 RESID 44 (P): 9999.999 0.388 9999.999 -0.350 0.326 9999.999 RESID 45 (V): 9999.999 0.100 9999.999 0.038 -0.261 9999.999 RESID 46 (V): 9999.999 -0.157 9999.999 -1.130 -0.097 9999.999 RESID 47 (S): 9999.999 -0.461 9999.999 0.419 -0.505 9999.999 RESID 48 (W): 9999.999 -0.808 9999.999 2.481 1.437 9999.999 RESID 49 (F): 9999.999 0.059 9999.999 -0.554 -2.671 9999.999 RESID 50 (D): 9999.999 -0.608 9999.999 0.215 -1.518 9999.999 RESID 51 (Q): 9999.999 0.322 9999.999 -0.138 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.569 9999.999 9999.999 RESID 53 (T): 9999.999 -0.161 9999.999 -0.301 -1.786 9999.999 RESID 54 (R): 9999.999 -0.189 9999.999 -0.412 0.860 9999.999 RESID 55 (D): 9999.999 -0.507 9999.999 0.371 -1.323 9999.999 RESID 56 (V): 9999.999 -0.164 9999.999 -0.765 -1.226 9999.999 RESID 57 (I): 9999.999 -0.370 9999.999 -0.585 1.012 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.132 9999.999 9999.999 RESID 59 (L): 9999.999 -0.084 9999.999 -1.370 -0.212 9999.999 RESID 60 (R): 9999.999 0.106 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.055 9999.999 -1.218 -1.466 9999.999 RESID 62 (A): 9999.999 0.156 9999.999 0.159 -0.749 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -1.599 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 0.741 9999.999 9999.999 RESID 65 (A): 9999.999 -0.406 9999.999 0.616 -1.527 9999.999 RESID 66 (I): 9999.999 -0.594 9999.999 0.770 -1.188 9999.999 RESID 67 (L): 9999.999 -0.211 9999.999 0.143 -0.775 9999.999 RESID 68 (W): 9999.999 0.271 9999.999 -1.185 0.150 9999.999 RESID 69 (A): 9999.999 -0.049 9999.999 -1.441 -1.564 9999.999 RESID 70 (T): 9999.999 0.303 9999.999 0.151 -1.406 9999.999 RESID 71 (P): 9999.999 -0.365 9999.999 -0.480 9999.999 9999.999 RESID 72 (D): 9999.999 -0.276 9999.999 -1.438 9999.999 9999.999 RESID 73 (H): 9999.999 -0.707 9999.999 1.163 1.703 9999.999 RESID 74 (K): 9999.999 0.034 9999.999 0.677 9999.999 9999.999 RESID 75 (V): 9999.999 -0.054 9999.999 -0.836 1.474 9999.999 RESID 76 (L): 9999.999 -0.935 9999.999 1.306 -4.034 9999.999 RESID 77 (T): 9999.999 0.449 9999.999 -0.375 9999.999 9999.999 RESID 78 (E): 9999.999 -0.418 9999.999 -0.915 -0.597 9999.999 RESID 79 (Y): 9999.999 0.227 9999.999 -2.869 -1.120 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.205 9999.999 9999.999 RESID 81 (W): 9999.999 -0.091 9999.999 -0.792 -0.421 9999.999 RESID 82 (R): 9999.999 -0.291 9999.999 -0.471 9999.999 9999.999 RESID 83 (A): 9999.999 -0.231 9999.999 -0.868 9999.999 9999.999 RESID 84 (A): 9999.999 -0.089 9999.999 9999.999 -1.239 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 0.000 9999.999 -1.277 -0.113 9999.999 RESID 87 (L): 9999.999 0.154 9999.999 0.179 -1.395 9999.999 RESID 88 (R): 9999.999 -0.286 9999.999 -1.293 9999.999 9999.999 RESID 89 (K): 9999.999 -0.412 9999.999 0.398 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.827 9999.999 9999.999 RESID 91 (D): 9999.999 0.072 9999.999 2.019 9999.999 9999.999 RESID 92 (R): 9999.999 0.131 9999.999 -0.371 -0.756 9999.999 RESID 93 (V): 9999.999 -0.131 9999.999 -0.731 9999.999 9999.999 RESID 94 (A): 9999.999 0.488 9999.999 -0.491 0.058 9999.999 RESID 95 (V): 9999.999 0.195 9999.999 -1.563 -0.355 9999.999 RESID 96 (R): 9999.999 -0.324 9999.999 -1.644 0.270 9999.999 RESID 97 (D): 9999.999 -0.366 9999.999 0.898 0.682 9999.999 RESID 98 (V): 9999.999 -0.418 9999.999 -0.030 -0.732 9999.999 RESID 99 (E): 9999.999 0.074 9999.999 -0.888 -0.256 9999.999 RESID 100 (T): 9999.999 -0.099 9999.999 -0.808 1.896 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.239 9999.999 9999.999 RESID 102 (E): 9999.999 -0.199 9999.999 -0.575 0.762 9999.999 RESID 103 (L): 9999.999 0.027 9999.999 0.859 -0.588 9999.999 RESID 104 (R): 9999.999 -0.466 9999.999 -0.461 -1.666 9999.999 RESID 105 (Y): 9999.999 0.009 9999.999 -0.208 -1.191 9999.999 RESID 106 (S): 9999.999 -0.353 9999.999 -1.591 -0.624 9999.999 RESID 107 (V): 9999.999 -0.250 9999.999 0.839 0.267 9999.999 RESID 108 (I): 9999.999 -0.086 9999.999 -0.247 -0.707 9999.999 RESID 109 (R): 9999.999 -0.178 9999.999 -1.232 9999.999 9999.999 RESID 110 (E): 9999.999 -0.372 9999.999 -0.326 -0.440 9999.999 RESID 111 (V): 9999.999 0.275 9999.999 -1.066 -0.641 9999.999 RESID 112 (L): 9999.999 -0.074 9999.999 0.960 -1.843 9999.999 RESID 113 (P): 9999.999 -0.112 9999.999 -0.398 0.202 9999.999 RESID 114 (T): 9999.999 0.204 9999.999 0.715 -1.097 9999.999 RESID 115 (R): 9999.999 -0.209 9999.999 0.233 -1.004 9999.999 RESID 116 (R): 9999.999 -0.408 9999.999 0.026 -3.651 9999.999 RESID 117 (A): 9999.999 -0.086 9999.999 -0.454 0.259 9999.999 RESID 118 (R): 9999.999 -0.610 9999.999 1.237 -0.583 9999.999 RESID 119 (T): 9999.999 -0.090 9999.999 0.775 1.135 9999.999 RESID 120 (F): 9999.999 0.045 9999.999 1.770 2.412 9999.999 RESID 121 (D): 9999.999 -0.162 9999.999 1.919 3.745 9999.999 RESID 122 (L): 9999.999 -0.357 9999.999 9999.999 1.927 9999.999 RESID 123 (E): 9999.999 -0.004 9999.999 -1.359 9999.999 9999.999 RESID 124 (V): 9999.999 -0.341 9999.999 0.148 -0.003 9999.999 RESID 125 (E): 9999.999 -0.414 9999.999 -1.743 0.912 9999.999 RESID 126 (E): 9999.999 -1.021 9999.999 3.934 -3.130 9999.999 RESID 127 (L): 9999.999 -0.236 9999.999 1.712 9999.999 9999.999 RESID 128 (H): 9999.999 0.169 9999.999 -1.723 -2.825 9999.999 RESID 129 (T): 9999.999 -0.009 9999.999 -2.609 1.908 9999.999 RESID 130 (L): 9999.999 0.257 9999.999 0.922 -0.937 9999.999 RESID 131 (V): 9999.999 0.046 9999.999 -1.467 -1.342 9999.999 RESID 132 (A): 9999.999 0.027 9999.999 -0.678 -0.248 9999.999 RESID 133 (E): 9999.999 -0.239 9999.999 -0.678 -1.927 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.853 9999.999 9999.999 RESID 135 (V): 9999.999 -0.182 9999.999 0.515 -2.760 9999.999 RESID 136 (V): 9999.999 -0.549 9999.999 2.073 -2.426 9999.999 RESID 137 (V): 9999.999 0.524 9999.999 -1.491 0.515 9999.999 RESID 138 (H): 9999.999 0.194 9999.999 -0.930 0.413 9999.999 RMS(OBS, PRED) for N (n=130): 3.59109 ppm Std.dev. of prediction error for HA: 0.37555 ppm Average of prediction error for HA: 0.12826 (> 3*0.37555/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.396988 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.09531 ppm Average of prediction error for CA: 0.287553 (> 3*1.09531/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.1327 ppm RMS(OBS, PRED) for CB (n=102): 1.49647 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 13: Atom Original SPARTA Difference RESID 2 (L): N 122.945 123.280 -0.335 RESID 2 (L): HA 5.005 4.995 0.010 RESID 2 (L): CA 53.355 53.659 -0.304 RESID 2 (L): CB 43.858 43.960 -0.102 RESID 3 (A): N 121.232 127.057 -5.825 RESID 3 (A): HA 4.730 4.715 0.015 RESID 3 (A): CA 52.302 51.791 0.511 RESID 3 (A): CB 21.769 19.791 1.978 RESID 4 (E): N 121.283 121.678 -0.395 RESID 4 (E): HA 4.074 4.021 0.053 RESID 4 (E): CA 57.136 58.519 -1.383 RESID 4 (E): CB 31.847 29.541 2.306 RESID 5 (G): N 119.858 115.082 4.776 RESID 5 (G): CA 44.157 45.165 -1.008 RESID 6 (T): N 117.099 116.649 0.450 RESID 6 (T): HA 4.301 4.233 0.068 RESID 6 (T): CA 65.228 63.867 1.361 RESID 6 (T): CB 68.654 69.145 -0.491 RESID 7 (R): N 130.107 127.329 2.778 RESID 7 (R): HA 4.878 4.749 0.129 RESID 7 (R): CA 55.868 55.910 -0.042 RESID 8 (I): N 123.872 121.945 1.927 RESID 8 (I): HA 4.531 4.679 -0.148 RESID 8 (I): CA 59.240 60.482 -1.242 RESID 8 (I): CB 40.450 40.503 -0.053 RESID 9 (F): N 129.317 129.546 -0.229 RESID 9 (F): HA 4.832 4.953 -0.121 RESID 9 (F): CA 56.960 58.233 -1.273 RESID 9 (F): CB 40.542 40.167 0.375 RESID 10 (D): N 128.073 127.040 1.033 RESID 10 (D): HA 5.529 4.935 0.594 RESID 10 (D): CA 49.160 49.829 -0.669 RESID 10 (D): CB 43.037 42.517 0.520 RESID 11 (P): HA 3.974 4.388 -0.414 RESID 11 (P): CA 62.348 64.670 -2.322 RESID 11 (P): CB 30.977 32.226 -1.249 RESID 12 (V): N 124.105 116.617 7.488 RESID 12 (V): HA 3.591 3.759 -0.168 RESID 12 (V): CA 64.849 65.635 -0.786 RESID 13 (T): N 107.133 109.251 -2.118 RESID 13 (T): HA 4.228 4.298 -0.070 RESID 13 (T): CA 60.944 62.644 -1.700 RESID 13 (T): CB 69.447 70.350 -0.903 RESID 14 (G): N 112.897 111.697 1.200 RESID 14 (G): CA 45.650 45.681 -0.031 RESID 15 (T): N 117.286 115.640 1.646 RESID 15 (T): HA 4.276 4.755 -0.479 RESID 15 (T): CA 61.382 60.734 0.648 RESID 15 (T): CB 70.037 71.355 -1.318 RESID 16 (T): N 120.518 117.436 3.082 RESID 16 (T): HA 4.911 4.740 0.171 RESID 16 (T): CA 62.321 61.682 0.639 RESID 16 (T): CB 69.184 69.502 -0.318 RESID 17 (H): N 127.011 125.909 1.102 RESID 17 (H): HA 4.586 5.115 -0.529 RESID 17 (H): CA 54.406 54.517 -0.111 RESID 17 (H): CB 35.299 32.339 2.960 RESID 18 (R): N 120.890 121.614 -0.724 RESID 18 (R): HA 4.679 4.489 0.190 RESID 18 (R): CA 54.802 55.143 -0.341 RESID 18 (R): CB 29.657 31.783 -2.126 RESID 19 (I): N 125.005 126.513 -1.508 RESID 19 (I): HA 3.696 3.869 -0.173 RESID 19 (I): CA 66.021 63.978 2.043 RESID 19 (I): CB 37.936 37.734 0.202 RESID 20 (E): N 123.813 119.252 4.561 RESID 20 (E): HA 2.787 3.526 -0.739 RESID 20 (E): CA 57.675 58.792 -1.117 RESID 20 (E): CB 28.945 28.947 -0.002 RESID 21 (D): N 123.330 120.729 2.601 RESID 21 (D): HA 4.489 4.328 0.161 RESID 21 (D): CA 55.734 56.488 -0.754 RESID 21 (D): CB 40.038 40.679 -0.641 RESID 22 (V): N 121.407 119.681 1.726 RESID 22 (V): HA 3.303 3.458 -0.155 RESID 22 (V): CA 65.768 66.438 -0.670 RESID 22 (V): CB 31.327 31.512 -0.185 RESID 23 (V): N 116.800 120.375 -3.575 RESID 23 (V): HA 3.928 3.713 0.215 RESID 23 (V): CA 66.310 66.399 -0.089 RESID 24 (G): N 120.577 108.297 12.280 RESID 25 (G): N 103.034 108.129 -5.095 RESID 25 (G): CA 43.755 44.753 -0.998 RESID 26 (R): N 122.306 114.525 7.781 RESID 26 (R): HA 1.544 2.571 -1.027 RESID 26 (R): CA 55.119 55.975 -0.856 RESID 26 (R): CB 26.620 27.411 -0.791 RESID 27 (K): N 115.887 119.532 -3.645 RESID 27 (K): HA 4.168 4.216 -0.048 RESID 27 (K): CB 33.503 32.704 0.799 RESID 28 (P): HA 5.145 4.916 0.229 RESID 28 (P): CA 61.507 62.524 -1.017 RESID 28 (P): CB 27.787 30.094 -2.307 RESID 29 (I): N 116.657 117.827 -1.170 RESID 29 (I): HA 4.443 4.802 -0.359 RESID 29 (I): CA 60.723 58.948 1.775 RESID 29 (I): CB 38.563 40.635 -2.072 RESID 30 (H): N 118.274 120.062 -1.788 RESID 30 (H): HA 5.152 5.654 -0.502 RESID 30 (H): CA 55.902 53.171 2.731 RESID 30 (H): CB 30.925 31.758 -0.833 RESID 31 (V): N 107.262 120.760 -13.498 RESID 31 (V): HA 5.212 4.814 0.398 RESID 31 (V): CA 57.692 60.031 -2.339 RESID 31 (V): CB 34.153 33.944 0.209 RESID 32 (V): N 119.900 122.573 -2.673 RESID 32 (V): HA 4.246 4.726 -0.480 RESID 32 (V): CA 62.504 61.742 0.762 RESID 33 (A): N 128.967 129.785 -0.818 RESID 33 (A): HA 4.522 5.239 -0.717 RESID 33 (A): CA 49.594 50.635 -1.041 RESID 33 (A): CB 23.635 22.346 1.289 RESID 34 (A): N 121.236 120.883 0.353 RESID 34 (A): HA 5.207 5.302 -0.095 RESID 34 (A): CA 49.704 50.601 -0.897 RESID 35 (A): N 125.943 124.766 1.177 RESID 35 (A): HA 4.633 4.799 -0.166 RESID 35 (A): CA 50.168 49.972 0.196 RESID 35 (A): CB 20.121 21.865 -1.744 RESID 36 (K): N 121.159 118.224 2.935 RESID 36 (K): HA 4.272 4.167 0.105 RESID 36 (K): CA 58.723 58.636 0.087 RESID 37 (D): N 115.815 117.535 -1.720 RESID 37 (D): HA 4.526 4.722 -0.196 RESID 37 (D): CA 52.534 54.095 -1.561 RESID 37 (D): CB 39.654 41.457 -1.803 RESID 38 (G): N 107.649 107.785 -0.136 RESID 38 (G): CA 45.025 45.672 -0.647 RESID 39 (T): N 110.428 113.293 -2.865 RESID 39 (T): HA 4.265 4.409 -0.144 RESID 39 (T): CA 60.883 60.986 -0.103 RESID 39 (T): CB 70.144 70.474 -0.330 RESID 40 (L): N 120.829 125.632 -4.803 RESID 40 (L): HA 5.312 5.566 -0.254 RESID 40 (L): CA 53.146 53.802 -0.656 RESID 40 (L): CB 41.870 44.020 -2.150 RESID 41 (H): N 120.175 120.208 -0.033 RESID 41 (H): HA 4.622 4.967 -0.345 RESID 41 (H): CA 54.675 54.691 -0.016 RESID 41 (H): CB 35.374 33.410 1.964 RESID 42 (A): N 125.084 125.633 -0.549 RESID 42 (A): HA 5.530 4.519 1.011 RESID 42 (A): CA 50.934 52.242 -1.308 RESID 42 (A): CB 18.920 19.737 -0.817 RESID 43 (R): N 124.440 121.001 3.439 RESID 43 (R): HA 5.177 4.579 0.598 RESID 43 (R): CA 50.736 52.396 -1.660 RESID 43 (R): CB 35.105 33.265 1.840 RESID 44 (P): HA 4.506 5.125 -0.619 RESID 44 (P): CA 61.661 62.384 -0.723 RESID 44 (P): CB 32.437 32.580 -0.143 RESID 45 (V): N 119.113 120.463 -1.350 RESID 45 (V): HA 4.195 4.365 -0.170 RESID 45 (V): CA 61.770 61.613 0.157 RESID 45 (V): CB 32.099 33.376 -1.277 RESID 46 (V): N 114.811 119.540 -4.729 RESID 46 (V): HA 4.117 4.367 -0.250 RESID 46 (V): CA 59.689 60.708 -1.019 RESID 46 (V): CB 33.207 33.249 -0.042 RESID 47 (S): N 113.271 113.294 -0.023 RESID 47 (S): HA 3.992 4.136 -0.144 RESID 47 (S): CA 56.916 56.408 0.508 RESID 47 (S): CB 65.285 65.044 0.241 RESID 48 (W): N 120.998 124.641 -3.643 RESID 48 (W): HA 4.518 5.140 -0.622 RESID 48 (W): CA 58.275 56.123 2.152 RESID 48 (W): CB 32.474 33.059 -0.585 RESID 49 (F): N 120.098 121.738 -1.640 RESID 49 (F): HA 5.159 5.047 0.112 RESID 49 (F): CA 55.741 56.280 -0.539 RESID 49 (F): CB 40.992 43.207 -2.215 RESID 50 (D): N 127.259 121.543 5.716 RESID 50 (D): HA 4.829 4.811 0.018 RESID 50 (D): CA 53.464 53.570 -0.106 RESID 50 (D): CB 40.713 41.563 -0.850 RESID 51 (Q): N 123.758 121.377 2.381 RESID 51 (Q): HA 4.902 4.493 0.409 RESID 51 (Q): CA 55.613 55.613 0.000 RESID 52 (G): N 108.682 107.688 0.994 RESID 52 (G): CA 44.063 44.423 -0.360 RESID 53 (T): N 118.925 115.856 3.069 RESID 53 (T): HA 4.734 4.765 -0.031 RESID 53 (T): CA 62.734 63.270 -0.536 RESID 53 (T): CB 67.881 69.442 -1.561 RESID 54 (R): N 125.981 124.652 1.329 RESID 54 (R): HA 4.677 4.904 -0.227 RESID 54 (R): CA 53.580 54.050 -0.470 RESID 54 (R): CB 35.619 34.593 1.026 RESID 55 (D): N 119.621 120.873 -1.252 RESID 55 (D): HA 4.973 5.213 -0.240 RESID 55 (D): CA 54.236 54.291 -0.055 RESID 55 (D): CB 40.704 41.604 -0.900 RESID 56 (V): N 114.565 118.112 -3.547 RESID 56 (V): HA 4.804 4.987 -0.183 RESID 56 (V): CA 58.672 59.435 -0.763 RESID 56 (V): CB 34.813 36.034 -1.221 RESID 57 (I): N 114.855 122.755 -7.900 RESID 57 (I): HA 4.740 5.069 -0.329 RESID 57 (I): CA 58.799 59.471 -0.672 RESID 57 (I): CB 41.197 39.919 1.278 RESID 58 (G): N 107.378 109.423 -2.045 RESID 58 (G): CA 43.036 43.624 -0.588 RESID 59 (L): N 124.061 125.613 -1.552 RESID 59 (L): HA 4.677 4.789 -0.112 RESID 59 (L): CA 52.282 53.760 -1.478 RESID 59 (L): CB 42.668 42.667 0.001 RESID 60 (R): N 124.178 125.113 -0.935 RESID 60 (R): HA 4.799 4.618 0.181 RESID 61 (I): N 128.222 128.023 0.199 RESID 61 (I): HA 4.492 4.478 0.014 RESID 61 (I): CA 58.741 60.152 -1.411 RESID 61 (I): CB 37.622 38.611 -0.989 RESID 62 (A): N 128.005 131.888 -3.883 RESID 62 (A): HA 4.108 3.998 0.110 RESID 62 (A): CA 54.129 53.373 0.756 RESID 62 (A): CB 18.002 17.929 0.073 RESID 63 (G): CA 44.912 45.520 -0.608 RESID 64 (G): N 107.906 108.229 -0.323 RESID 64 (G): CA 44.751 46.108 -1.357 RESID 65 (A): N 125.759 124.016 1.743 RESID 65 (A): HA 4.394 4.636 -0.242 RESID 65 (A): CA 51.764 51.349 0.415 RESID 65 (A): CB 19.458 21.067 -1.609 RESID 66 (I): N 118.136 119.410 -1.274 RESID 66 (I): HA 4.705 4.918 -0.213 RESID 66 (I): CA 59.670 59.312 0.358 RESID 66 (I): CB 40.415 42.235 -1.820 RESID 67 (L): N 127.715 126.720 0.995 RESID 67 (L): HA 4.728 4.946 -0.218 RESID 67 (L): CA 53.331 53.541 -0.210 RESID 67 (L): CB 44.102 45.686 -1.584 RESID 68 (W): N 129.332 128.286 1.046 RESID 68 (W): HA 5.672 5.446 0.226 RESID 68 (W): CA 54.812 55.964 -1.152 RESID 68 (W): CB 29.742 31.278 -1.536 RESID 69 (A): N 124.233 123.962 0.271 RESID 69 (A): HA 5.243 5.110 0.133 RESID 69 (A): CA 49.203 51.307 -2.104 RESID 69 (A): CB 22.138 23.311 -1.173 RESID 70 (T): N 111.459 110.819 0.640 RESID 70 (T): HA 5.152 4.917 0.235 RESID 70 (T): CA 60.495 60.345 0.150 RESID 70 (T): CB 67.570 69.044 -1.474 RESID 71 (P): HA 4.165 4.558 -0.393 RESID 71 (P): CA 64.390 64.898 -0.508 RESID 72 (D): N 112.234 116.493 -4.259 RESID 72 (D): HA 4.505 4.823 -0.318 RESID 72 (D): CA 52.827 54.442 -1.615 RESID 73 (H): N 125.389 120.027 5.362 RESID 73 (H): HA 3.796 4.514 -0.718 RESID 73 (H): CA 58.310 56.737 1.573 RESID 73 (H): CB 32.385 30.597 1.788 RESID 74 (K): N 127.412 126.250 1.162 RESID 74 (K): HA 4.661 4.769 -0.108 RESID 74 (K): CA 56.845 56.518 0.327 RESID 75 (V): N 125.726 125.918 -0.192 RESID 75 (V): HA 4.754 4.553 0.201 RESID 75 (V): CA 60.739 61.757 -1.018 RESID 75 (V): CB 35.276 31.488 3.788 RESID 76 (L): N 129.759 130.729 -0.970 RESID 76 (L): HA 3.514 3.883 -0.369 RESID 76 (L): CA 55.222 55.945 -0.723 RESID 76 (L): CB 39.052 41.913 -2.861 RESID 77 (T): N 116.138 117.977 -1.839 RESID 77 (T): HA 5.295 4.822 0.473 RESID 77 (T): CA 59.543 60.238 -0.695 RESID 78 (E): N 119.986 119.576 0.410 RESID 78 (E): HA 3.558 3.871 -0.313 RESID 78 (E): CA 57.551 58.599 -1.048 RESID 78 (E): CB 28.385 28.831 -0.446 RESID 79 (Y): N 117.251 119.212 -1.961 RESID 79 (Y): HA 4.749 4.582 0.167 RESID 79 (Y): CA 55.553 58.277 -2.724 RESID 79 (Y): CB 37.935 39.140 -1.205 RESID 80 (G): N 106.884 107.499 -0.615 RESID 80 (G): CA 42.757 43.980 -1.223 RESID 81 (W): N 125.593 122.936 2.657 RESID 81 (W): HA 4.884 5.001 -0.117 RESID 81 (W): CA 57.790 57.849 -0.059 RESID 81 (W): CB 29.255 30.490 -1.235 RESID 82 (R): N 124.625 124.341 0.284 RESID 82 (R): HA 4.773 5.120 -0.347 RESID 82 (R): CA 53.895 54.357 -0.462 RESID 83 (A): N 125.891 128.708 -2.817 RESID 83 (A): HA 4.293 4.529 -0.236 RESID 83 (A): CA 51.686 52.570 -0.884 RESID 84 (A): N 125.790 126.357 -0.567 RESID 84 (A): HA 3.930 4.219 -0.289 RESID 84 (A): CB 17.269 18.515 -1.246 RESID 85 (G): N 102.306 107.600 -5.294 RESID 86 (E): N 117.564 117.942 -0.378 RESID 86 (E): HA 4.414 4.559 -0.145 RESID 86 (E): CA 55.233 55.599 -0.366 RESID 86 (E): CB 30.231 30.921 -0.690 RESID 87 (L): N 119.746 122.521 -2.775 RESID 87 (L): HA 4.417 4.184 0.233 RESID 87 (L): CA 54.274 55.148 -0.874 RESID 87 (L): CB 41.471 42.318 -0.847 RESID 88 (R): N 120.899 122.789 -1.890 RESID 88 (R): HA 4.627 4.876 -0.249 RESID 88 (R): CA 52.594 54.084 -1.490 RESID 89 (K): N 119.795 125.526 -5.731 RESID 89 (K): HA 3.669 3.888 -0.219 RESID 89 (K): CA 57.770 58.198 -0.428 RESID 90 (G): N 115.070 114.835 0.235 RESID 90 (G): CA 44.499 45.083 -0.584 RESID 91 (D): N 121.652 121.896 -0.244 RESID 91 (D): HA 4.716 4.653 0.063 RESID 91 (D): CA 55.866 54.922 0.944 RESID 92 (R): N 117.826 123.295 -5.469 RESID 92 (R): HA 5.241 5.115 0.126 RESID 92 (R): CA 54.976 55.662 -0.686 RESID 92 (R): CB 31.655 31.769 -0.114 RESID 93 (V): N 115.034 118.348 -3.314 RESID 93 (V): HA 4.839 4.898 -0.059 RESID 93 (V): CA 58.222 59.069 -0.847 RESID 94 (A): N 126.192 124.988 1.204 RESID 94 (A): HA 4.271 3.801 0.470 RESID 94 (A): CA 50.975 52.099 -1.124 RESID 94 (A): CB 18.748 18.768 -0.020 RESID 95 (V): N 115.179 116.633 -1.454 RESID 95 (V): HA 5.317 5.005 0.312 RESID 95 (V): CA 57.154 58.571 -1.417 RESID 95 (V): CB 35.186 35.566 -0.380 RESID 96 (R): N 119.288 122.489 -3.201 RESID 96 (R): HA 4.230 4.780 -0.550 RESID 96 (R): CA 53.613 54.785 -1.172 RESID 96 (R): CB 31.697 31.992 -0.295 RESID 97 (D): N 131.180 125.967 5.213 RESID 97 (D): HA 4.415 4.815 -0.400 RESID 97 (D): CA 53.887 52.796 1.091 RESID 97 (D): CB 42.723 42.185 0.538 RESID 98 (V): N 126.152 125.641 0.511 RESID 98 (V): HA 3.489 3.745 -0.256 RESID 98 (V): CA 64.431 65.826 -1.395 RESID 98 (V): CB 31.047 31.277 -0.230 RESID 99 (E): N 118.883 120.830 -1.947 RESID 99 (E): HA 4.127 4.081 0.046 RESID 99 (E): CA 58.178 59.085 -0.907 RESID 99 (E): CB 29.591 29.868 -0.277 RESID 100 (T): N 106.301 107.929 -1.628 RESID 100 (T): HA 4.316 4.430 -0.114 RESID 100 (T): CA 61.407 62.098 -0.691 RESID 100 (T): CB 70.856 70.685 0.171 RESID 101 (G): N 111.204 111.858 -0.654 RESID 101 (G): CA 45.284 45.494 -0.210 RESID 102 (E): N 118.458 120.597 -2.139 RESID 102 (E): HA 4.301 4.385 -0.084 RESID 102 (E): CA 55.160 56.175 -1.015 RESID 102 (E): CB 31.769 30.927 0.842 RESID 103 (L): N 121.701 120.402 1.299 RESID 103 (L): HA 4.716 4.545 0.171 RESID 103 (L): CA 54.930 54.185 0.745 RESID 103 (L): CB 42.346 42.873 -0.527 RESID 104 (R): N 127.157 119.381 7.776 RESID 104 (R): HA 4.403 4.862 -0.459 RESID 104 (R): CA 53.201 53.578 -0.377 RESID 104 (R): CB 32.989 34.764 -1.775 RESID 105 (Y): N 116.202 118.083 -1.881 RESID 105 (Y): HA 5.490 5.500 -0.010 RESID 105 (Y): CA 56.831 56.504 0.327 RESID 105 (Y): CB 40.116 41.799 -1.683 RESID 106 (S): N 118.250 115.042 3.208 RESID 106 (S): HA 4.807 5.122 -0.315 RESID 106 (S): CA 55.888 57.574 -1.686 RESID 106 (S): CB 66.301 66.915 -0.614 RESID 107 (V): N 122.160 121.768 0.392 RESID 107 (V): HA 4.423 4.739 -0.316 RESID 107 (V): CA 61.369 60.161 1.208 RESID 107 (V): CB 33.633 33.586 0.047 RESID 108 (I): N 123.427 126.945 -3.518 RESID 108 (I): HA 4.100 4.335 -0.235 RESID 108 (I): CA 61.321 61.421 -0.100 RESID 108 (I): CB 37.408 37.553 -0.145 RESID 109 (R): N 130.207 129.428 0.779 RESID 109 (R): HA 4.254 4.239 0.015 RESID 109 (R): CA 55.904 57.855 -1.951 RESID 110 (E): N 116.804 117.968 -1.164 RESID 110 (E): HA 4.274 4.597 -0.323 RESID 110 (E): CA 55.889 56.178 -0.289 RESID 110 (E): CB 33.186 33.606 -0.420 RESID 111 (V): N 125.709 127.173 -1.464 RESID 111 (V): HA 4.709 4.476 0.233 RESID 111 (V): CA 60.903 61.535 -0.632 RESID 111 (V): CB 31.927 33.375 -1.448 RESID 112 (L): N 132.638 128.923 3.715 RESID 112 (L): HA 4.741 4.849 -0.108 RESID 112 (L): CA 52.655 51.154 1.501 RESID 112 (L): CB 40.998 42.380 -1.382 RESID 113 (P): HA 4.532 4.576 -0.044 RESID 113 (P): CA 61.916 62.699 -0.783 RESID 113 (P): CB 32.608 32.249 0.359 RESID 114 (T): N 112.542 112.491 0.051 RESID 114 (T): HA 4.973 4.523 0.450 RESID 114 (T): CA 61.865 61.493 0.372 RESID 114 (T): CB 69.345 70.194 -0.849 RESID 115 (R): N 123.213 120.342 2.871 RESID 115 (R): HA 4.694 5.003 -0.309 RESID 115 (R): CA 54.302 54.475 -0.173 RESID 115 (R): CB 32.684 33.905 -1.221 RESID 116 (R): N 119.004 122.510 -3.506 RESID 116 (R): HA 4.879 4.603 0.276 RESID 116 (R): CA 54.554 56.483 -1.929 RESID 116 (R): CB 30.285 30.611 -0.326 RESID 117 (A): N 124.834 124.981 -0.147 RESID 117 (A): HA 4.599 4.733 -0.134 RESID 117 (A): CA 50.434 50.934 -0.500 RESID 117 (A): CB 23.139 22.958 0.181 RESID 118 (R): N 120.885 119.030 1.855 RESID 118 (R): HA 3.925 4.584 -0.659 RESID 118 (R): CA 57.559 56.082 1.477 RESID 118 (R): CB 30.409 31.541 -1.132 RESID 119 (T): N 111.492 113.259 -1.767 RESID 119 (T): HA 5.309 5.429 -0.120 RESID 119 (T): CA 60.071 59.436 0.635 RESID 119 (T): CB 72.737 71.770 0.967 RESID 120 (F): N 113.949 119.627 -5.678 RESID 120 (F): HA 5.311 5.343 -0.032 RESID 120 (F): CA 57.898 56.197 1.701 RESID 120 (F): CB 46.203 43.799 2.404 RESID 121 (D): N 118.841 119.323 -0.482 RESID 121 (D): HA 5.352 5.557 -0.205 RESID 121 (D): CA 55.227 52.765 2.462 RESID 121 (D): CB 47.673 44.776 2.897 RESID 122 (L): N 118.637 122.710 -4.073 RESID 122 (L): HA 4.809 5.142 -0.333 RESID 122 (L): CB 45.915 45.646 0.269 RESID 123 (E): N 118.694 121.376 -2.682 RESID 123 (E): HA 4.515 4.757 -0.242 RESID 123 (E): CA 54.697 55.082 -0.385 RESID 124 (V): N 129.259 127.087 2.172 RESID 124 (V): HA 4.065 4.125 -0.060 RESID 124 (V): CA 61.193 62.235 -1.042 RESID 124 (V): CB 33.607 31.282 2.325 RESID 125 (E): N 128.432 128.072 0.360 RESID 125 (E): HA 3.672 4.220 -0.548 RESID 125 (E): CA 58.494 59.657 -1.163 RESID 125 (E): CB 30.552 29.370 1.182 RESID 126 (E): N 120.993 125.773 -4.780 RESID 126 (E): HA 3.570 4.293 -0.723 RESID 126 (E): CA 61.229 58.223 3.006 RESID 126 (E): CB 29.621 30.140 -0.519 RESID 127 (L): N 120.945 120.928 0.017 RESID 127 (L): HA 4.205 4.357 -0.152 RESID 127 (L): CA 55.681 54.286 1.395 RESID 128 (H): HA 4.584 4.606 -0.022 RESID 128 (H): CA 54.566 55.964 -1.398 RESID 128 (H): CB 26.062 28.941 -2.879 RESID 129 (T): N 105.639 117.421 -11.782 RESID 129 (T): HA 4.899 4.666 0.233 RESID 129 (T): CA 58.380 61.095 -2.715 RESID 129 (T): CB 72.980 71.176 1.804 RESID 130 (L): N 111.598 122.343 -10.745 RESID 130 (L): HA 5.537 5.301 0.236 RESID 130 (L): CA 54.683 53.806 0.877 RESID 130 (L): CB 44.277 44.988 -0.711 RESID 131 (V): N 119.670 121.190 -1.520 RESID 131 (V): HA 4.830 4.870 -0.040 RESID 131 (V): CA 61.285 62.711 -1.426 RESID 131 (V): CB 30.272 31.634 -1.362 RESID 132 (A): N 134.824 128.636 6.188 RESID 132 (A): HA 4.931 4.848 0.083 RESID 132 (A): CA 49.999 50.778 -0.779 RESID 132 (A): CB 21.422 21.519 -0.097 RESID 133 (E): N 118.979 125.158 -6.179 RESID 133 (E): HA 3.826 4.066 -0.240 RESID 133 (E): CA 57.065 57.726 -0.661 RESID 133 (E): CB 26.406 28.314 -1.908 RESID 134 (G): N 100.017 104.472 -4.455 RESID 134 (G): CA 45.352 46.261 -0.909 RESID 135 (V): N 122.381 119.712 2.669 RESID 135 (V): HA 4.560 4.698 -0.138 RESID 135 (V): CA 60.885 60.354 0.531 RESID 135 (V): CB 32.542 35.346 -2.804 RESID 136 (V): N 126.302 125.993 0.309 RESID 136 (V): HA 4.254 4.730 -0.476 RESID 136 (V): CA 63.608 61.507 2.101 RESID 136 (V): CB 30.519 32.789 -2.270 RESID 137 (V): N 118.757 120.736 -1.979 RESID 137 (V): HA 5.743 5.154 0.589 RESID 137 (V): CA 58.252 59.662 -1.410 RESID 137 (V): CB 36.378 35.755 0.623 RESID 138 (H): N 120.902 123.886 -2.984 RESID 138 (H): HA 4.434 4.420 0.014 RESID 138 (H): CA 56.439 57.200 -0.761 RESID 138 (H): CB 30.583 29.997 0.586 N HA C CA CB H RESID 2 (L): 9999.999 0.010 9999.999 -0.304 -0.102 9999.999 RESID 3 (A): 9999.999 0.015 9999.999 0.511 1.978 9999.999 RESID 4 (E): 9999.999 0.053 9999.999 -1.383 2.306 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.008 9999.999 9999.999 RESID 6 (T): 9999.999 0.068 9999.999 1.361 -0.491 9999.999 RESID 7 (R): 9999.999 0.129 9999.999 -0.042 9999.999 9999.999 RESID 8 (I): 9999.999 -0.148 9999.999 -1.242 -0.053 9999.999 RESID 9 (F): 9999.999 -0.121 9999.999 -1.273 0.375 9999.999 RESID 10 (D): 9999.999 0.594 9999.999 -0.669 0.520 9999.999 RESID 11 (P): 9999.999 -0.414 9999.999 -2.322 -1.249 9999.999 RESID 12 (V): 9999.999 -0.168 9999.999 -0.786 9999.999 9999.999 RESID 13 (T): 9999.999 -0.070 9999.999 -1.700 -0.903 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.031 9999.999 9999.999 RESID 15 (T): 9999.999 -0.479 9999.999 0.648 -1.318 9999.999 RESID 16 (T): 9999.999 0.171 9999.999 0.639 -0.318 9999.999 RESID 17 (H): 9999.999 -0.529 9999.999 -0.111 2.960 9999.999 RESID 18 (R): 9999.999 0.190 9999.999 -0.341 -2.126 9999.999 RESID 19 (I): 9999.999 -0.173 9999.999 2.043 0.202 9999.999 RESID 20 (E): 9999.999 -0.739 9999.999 -1.117 -0.002 9999.999 RESID 21 (D): 9999.999 0.161 9999.999 -0.754 -0.641 9999.999 RESID 22 (V): 9999.999 -0.155 9999.999 -0.670 -0.185 9999.999 RESID 23 (V): 9999.999 0.215 9999.999 -0.089 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -0.998 9999.999 9999.999 RESID 26 (R): 9999.999 -1.027 9999.999 -0.856 -0.791 9999.999 RESID 27 (K): 9999.999 -0.048 9999.999 9999.999 0.799 9999.999 RESID 28 (P): 9999.999 0.229 9999.999 -1.017 -2.307 9999.999 RESID 29 (I): 9999.999 -0.359 9999.999 1.775 -2.072 9999.999 RESID 30 (H): 9999.999 -0.502 9999.999 2.731 -0.833 9999.999 RESID 31 (V): 9999.999 0.398 9999.999 -2.339 0.209 9999.999 RESID 32 (V): 9999.999 -0.480 9999.999 0.762 9999.999 9999.999 RESID 33 (A): 9999.999 -0.717 9999.999 -1.041 1.289 9999.999 RESID 34 (A): 9999.999 -0.095 9999.999 -0.897 9999.999 9999.999 RESID 35 (A): 9999.999 -0.166 9999.999 0.196 -1.744 9999.999 RESID 36 (K): 9999.999 0.105 9999.999 0.087 9999.999 9999.999 RESID 37 (D): 9999.999 -0.196 9999.999 -1.561 -1.803 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.647 9999.999 9999.999 RESID 39 (T): 9999.999 -0.144 9999.999 -0.103 -0.330 9999.999 RESID 40 (L): 9999.999 -0.254 9999.999 -0.656 -2.150 9999.999 RESID 41 (H): 9999.999 -0.345 9999.999 -0.016 1.964 9999.999 RESID 42 (A): 9999.999 1.011 9999.999 -1.308 -0.817 9999.999 RESID 43 (R): 9999.999 0.598 9999.999 -1.660 1.840 9999.999 RESID 44 (P): 9999.999 -0.619 9999.999 -0.723 -0.143 9999.999 RESID 45 (V): 9999.999 -0.170 9999.999 0.157 -1.277 9999.999 RESID 46 (V): 9999.999 -0.250 9999.999 -1.019 -0.042 9999.999 RESID 47 (S): 9999.999 -0.144 9999.999 0.508 0.241 9999.999 RESID 48 (W): 9999.999 -0.622 9999.999 2.152 -0.585 9999.999 RESID 49 (F): 9999.999 0.112 9999.999 -0.539 -2.215 9999.999 RESID 50 (D): 9999.999 0.018 9999.999 -0.106 -0.850 9999.999 RESID 51 (Q): 9999.999 0.409 9999.999 0.000 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.360 9999.999 9999.999 RESID 53 (T): 9999.999 -0.031 9999.999 -0.536 -1.561 9999.999 RESID 54 (R): 9999.999 -0.227 9999.999 -0.470 1.026 9999.999 RESID 55 (D): 9999.999 -0.240 9999.999 -0.055 -0.900 9999.999 RESID 56 (V): 9999.999 -0.183 9999.999 -0.763 -1.221 9999.999 RESID 57 (I): 9999.999 -0.329 9999.999 -0.672 1.278 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.588 9999.999 9999.999 RESID 59 (L): 9999.999 -0.112 9999.999 -1.478 0.001 9999.999 RESID 60 (R): 9999.999 0.181 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.014 9999.999 -1.411 -0.989 9999.999 RESID 62 (A): 9999.999 0.110 9999.999 0.756 0.073 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.608 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.357 9999.999 9999.999 RESID 65 (A): 9999.999 -0.242 9999.999 0.415 -1.609 9999.999 RESID 66 (I): 9999.999 -0.213 9999.999 0.358 -1.820 9999.999 RESID 67 (L): 9999.999 -0.218 9999.999 -0.210 -1.584 9999.999 RESID 68 (W): 9999.999 0.226 9999.999 -1.152 -1.536 9999.999 RESID 69 (A): 9999.999 0.133 9999.999 -2.104 -1.173 9999.999 RESID 70 (T): 9999.999 0.235 9999.999 0.150 -1.474 9999.999 RESID 71 (P): 9999.999 -0.393 9999.999 -0.508 9999.999 9999.999 RESID 72 (D): 9999.999 -0.318 9999.999 -1.615 9999.999 9999.999 RESID 73 (H): 9999.999 -0.718 9999.999 1.573 1.788 9999.999 RESID 74 (K): 9999.999 -0.108 9999.999 0.327 9999.999 9999.999 RESID 75 (V): 9999.999 0.201 9999.999 -1.018 3.788 9999.999 RESID 76 (L): 9999.999 -0.369 9999.999 -0.723 -2.861 9999.999 RESID 77 (T): 9999.999 0.473 9999.999 -0.695 9999.999 9999.999 RESID 78 (E): 9999.999 -0.313 9999.999 -1.048 -0.446 9999.999 RESID 79 (Y): 9999.999 0.167 9999.999 -2.724 -1.205 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.223 9999.999 9999.999 RESID 81 (W): 9999.999 -0.117 9999.999 -0.059 -1.235 9999.999 RESID 82 (R): 9999.999 -0.347 9999.999 -0.462 9999.999 9999.999 RESID 83 (A): 9999.999 -0.236 9999.999 -0.884 9999.999 9999.999 RESID 84 (A): 9999.999 -0.289 9999.999 9999.999 -1.246 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.145 9999.999 -0.366 -0.690 9999.999 RESID 87 (L): 9999.999 0.233 9999.999 -0.874 -0.847 9999.999 RESID 88 (R): 9999.999 -0.249 9999.999 -1.490 9999.999 9999.999 RESID 89 (K): 9999.999 -0.219 9999.999 -0.428 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.584 9999.999 9999.999 RESID 91 (D): 9999.999 0.063 9999.999 0.944 9999.999 9999.999 RESID 92 (R): 9999.999 0.126 9999.999 -0.686 -0.114 9999.999 RESID 93 (V): 9999.999 -0.059 9999.999 -0.847 9999.999 9999.999 RESID 94 (A): 9999.999 0.470 9999.999 -1.124 -0.020 9999.999 RESID 95 (V): 9999.999 0.312 9999.999 -1.417 -0.380 9999.999 RESID 96 (R): 9999.999 -0.550 9999.999 -1.172 -0.295 9999.999 RESID 97 (D): 9999.999 -0.400 9999.999 1.091 0.538 9999.999 RESID 98 (V): 9999.999 -0.256 9999.999 -1.395 -0.230 9999.999 RESID 99 (E): 9999.999 0.046 9999.999 -0.907 -0.277 9999.999 RESID 100 (T): 9999.999 -0.114 9999.999 -0.691 0.171 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.210 9999.999 9999.999 RESID 102 (E): 9999.999 -0.084 9999.999 -1.015 0.842 9999.999 RESID 103 (L): 9999.999 0.171 9999.999 0.745 -0.527 9999.999 RESID 104 (R): 9999.999 -0.459 9999.999 -0.377 -1.775 9999.999 RESID 105 (Y): 9999.999 -0.010 9999.999 0.327 -1.683 9999.999 RESID 106 (S): 9999.999 -0.315 9999.999 -1.686 -0.614 9999.999 RESID 107 (V): 9999.999 -0.316 9999.999 1.208 0.047 9999.999 RESID 108 (I): 9999.999 -0.235 9999.999 -0.100 -0.145 9999.999 RESID 109 (R): 9999.999 0.015 9999.999 -1.951 9999.999 9999.999 RESID 110 (E): 9999.999 -0.323 9999.999 -0.289 -0.420 9999.999 RESID 111 (V): 9999.999 0.233 9999.999 -0.632 -1.448 9999.999 RESID 112 (L): 9999.999 -0.108 9999.999 1.501 -1.382 9999.999 RESID 113 (P): 9999.999 -0.044 9999.999 -0.783 0.359 9999.999 RESID 114 (T): 9999.999 0.450 9999.999 0.372 -0.849 9999.999 RESID 115 (R): 9999.999 -0.309 9999.999 -0.173 -1.221 9999.999 RESID 116 (R): 9999.999 0.276 9999.999 -1.929 -0.326 9999.999 RESID 117 (A): 9999.999 -0.134 9999.999 -0.500 0.181 9999.999 RESID 118 (R): 9999.999 -0.659 9999.999 1.477 -1.132 9999.999 RESID 119 (T): 9999.999 -0.120 9999.999 0.635 0.967 9999.999 RESID 120 (F): 9999.999 -0.032 9999.999 1.701 2.404 9999.999 RESID 121 (D): 9999.999 -0.205 9999.999 2.462 2.897 9999.999 RESID 122 (L): 9999.999 -0.333 9999.999 9999.999 0.269 9999.999 RESID 123 (E): 9999.999 -0.242 9999.999 -0.385 9999.999 9999.999 RESID 124 (V): 9999.999 -0.060 9999.999 -1.042 2.325 9999.999 RESID 125 (E): 9999.999 -0.548 9999.999 -1.163 1.182 9999.999 RESID 126 (E): 9999.999 -0.723 9999.999 3.006 -0.519 9999.999 RESID 127 (L): 9999.999 -0.152 9999.999 1.395 9999.999 9999.999 RESID 128 (H): 9999.999 -0.022 9999.999 -1.398 -2.879 9999.999 RESID 129 (T): 9999.999 0.233 9999.999 -2.715 1.804 9999.999 RESID 130 (L): 9999.999 0.236 9999.999 0.877 -0.711 9999.999 RESID 131 (V): 9999.999 -0.040 9999.999 -1.426 -1.362 9999.999 RESID 132 (A): 9999.999 0.083 9999.999 -0.779 -0.097 9999.999 RESID 133 (E): 9999.999 -0.240 9999.999 -0.661 -1.908 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.909 9999.999 9999.999 RESID 135 (V): 9999.999 -0.138 9999.999 0.531 -2.804 9999.999 RESID 136 (V): 9999.999 -0.476 9999.999 2.101 -2.270 9999.999 RESID 137 (V): 9999.999 0.589 9999.999 -1.410 0.623 9999.999 RESID 138 (H): 9999.999 0.014 9999.999 -0.761 0.586 9999.999 RMS(OBS, PRED) for N (n=130): 3.65033 ppm Std.dev. of prediction error for HA: 0.346725 ppm Average of prediction error for HA: 0.0977359 (> 3*0.346725/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.360326 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.092 ppm Average of prediction error for CA: 0.372576 (> 3*1.092/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.15428 ppm RMS(OBS, PRED) for CB (n=102): 1.37768 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 14: Atom Original SPARTA Difference RESID 2 (L): N 122.945 122.013 0.932 RESID 2 (L): HA 5.005 5.173 -0.168 RESID 2 (L): CA 53.355 53.587 -0.232 RESID 2 (L): CB 43.858 44.510 -0.652 RESID 3 (A): N 121.232 127.204 -5.972 RESID 3 (A): HA 4.730 4.929 -0.199 RESID 3 (A): CA 52.302 51.529 0.773 RESID 3 (A): CB 21.769 20.166 1.603 RESID 4 (E): N 121.283 121.858 -0.575 RESID 4 (E): HA 4.074 3.684 0.390 RESID 4 (E): CA 57.136 58.348 -1.212 RESID 4 (E): CB 31.847 29.426 2.421 RESID 5 (G): N 119.858 114.971 4.887 RESID 5 (G): CA 44.157 45.082 -0.925 RESID 6 (T): N 117.099 116.466 0.633 RESID 6 (T): HA 4.301 4.190 0.111 RESID 6 (T): CA 65.228 63.599 1.629 RESID 6 (T): CB 68.654 68.989 -0.335 RESID 7 (R): N 130.107 127.141 2.966 RESID 7 (R): HA 4.878 4.715 0.163 RESID 7 (R): CA 55.868 56.082 -0.214 RESID 8 (I): N 123.872 122.047 1.825 RESID 8 (I): HA 4.531 4.649 -0.118 RESID 8 (I): CA 59.240 60.379 -1.139 RESID 8 (I): CB 40.450 40.197 0.253 RESID 9 (F): N 129.317 129.495 -0.178 RESID 9 (F): HA 4.832 4.701 0.131 RESID 9 (F): CA 56.960 57.645 -0.685 RESID 9 (F): CB 40.542 39.822 0.720 RESID 10 (D): N 128.073 127.854 0.219 RESID 10 (D): HA 5.529 5.015 0.514 RESID 10 (D): CA 49.160 50.163 -1.003 RESID 10 (D): CB 43.037 42.411 0.626 RESID 11 (P): HA 3.974 4.380 -0.406 RESID 11 (P): CA 62.348 64.752 -2.404 RESID 11 (P): CB 30.977 32.189 -1.212 RESID 12 (V): N 124.105 116.369 7.736 RESID 12 (V): HA 3.591 3.671 -0.080 RESID 12 (V): CA 64.849 65.557 -0.708 RESID 13 (T): N 107.133 114.022 -6.889 RESID 13 (T): HA 4.228 4.217 0.011 RESID 13 (T): CA 60.944 63.978 -3.034 RESID 13 (T): CB 69.447 69.270 0.177 RESID 14 (G): N 112.897 109.108 3.789 RESID 14 (G): CA 45.650 45.546 0.104 RESID 15 (T): N 117.286 115.181 2.105 RESID 15 (T): HA 4.276 4.673 -0.397 RESID 15 (T): CA 61.382 60.942 0.440 RESID 15 (T): CB 70.037 71.575 -1.538 RESID 16 (T): N 120.518 118.816 1.702 RESID 16 (T): HA 4.911 4.725 0.186 RESID 16 (T): CA 62.321 60.922 1.399 RESID 16 (T): CB 69.184 69.627 -0.443 RESID 17 (H): N 127.011 127.179 -0.168 RESID 17 (H): HA 4.586 5.166 -0.580 RESID 17 (H): CA 54.406 54.309 0.097 RESID 17 (H): CB 35.299 32.717 2.582 RESID 18 (R): N 120.890 123.721 -2.831 RESID 18 (R): HA 4.679 4.547 0.132 RESID 18 (R): CA 54.802 55.309 -0.507 RESID 18 (R): CB 29.657 31.740 -2.083 RESID 19 (I): N 125.005 124.899 0.106 RESID 19 (I): HA 3.696 3.696 0.000 RESID 19 (I): CA 66.021 64.293 1.728 RESID 19 (I): CB 37.936 37.203 0.733 RESID 20 (E): N 123.813 121.233 2.580 RESID 20 (E): HA 2.787 3.613 -0.826 RESID 20 (E): CA 57.675 59.152 -1.477 RESID 20 (E): CB 28.945 28.945 0.000 RESID 21 (D): N 123.330 118.159 5.171 RESID 21 (D): HA 4.489 4.524 -0.035 RESID 21 (D): CA 55.734 56.742 -1.008 RESID 21 (D): CB 40.038 40.898 -0.860 RESID 22 (V): N 121.407 120.259 1.148 RESID 22 (V): HA 3.303 3.549 -0.246 RESID 22 (V): CA 65.768 66.583 -0.815 RESID 22 (V): CB 31.327 31.503 -0.176 RESID 23 (V): N 116.800 120.695 -3.895 RESID 23 (V): HA 3.928 3.859 0.069 RESID 23 (V): CA 66.310 66.555 -0.245 RESID 24 (G): N 120.577 108.491 12.086 RESID 25 (G): N 103.034 108.183 -5.149 RESID 25 (G): CA 43.755 44.827 -1.072 RESID 26 (R): N 122.306 115.178 7.128 RESID 26 (R): HA 1.544 3.275 -1.731 RESID 26 (R): CA 55.119 56.346 -1.227 RESID 26 (R): CB 26.620 27.983 -1.363 RESID 27 (K): N 115.887 119.407 -3.520 RESID 27 (K): HA 4.168 4.485 -0.317 RESID 27 (K): CB 33.503 32.876 0.627 RESID 28 (P): HA 5.145 4.722 0.423 RESID 28 (P): CA 61.507 62.491 -0.984 RESID 28 (P): CB 27.787 29.921 -2.134 RESID 29 (I): N 116.657 117.834 -1.177 RESID 29 (I): HA 4.443 5.304 -0.861 RESID 29 (I): CA 60.723 58.896 1.827 RESID 29 (I): CB 38.563 41.340 -2.777 RESID 30 (H): N 118.274 118.189 0.085 RESID 30 (H): HA 5.152 5.400 -0.248 RESID 30 (H): CA 55.902 54.356 1.546 RESID 30 (H): CB 30.925 34.584 -3.659 RESID 31 (V): N 107.262 115.777 -8.515 RESID 31 (V): HA 5.212 4.913 0.299 RESID 31 (V): CA 57.692 59.269 -1.577 RESID 31 (V): CB 34.153 36.367 -2.214 RESID 32 (V): N 119.900 122.563 -2.663 RESID 32 (V): HA 4.246 4.647 -0.401 RESID 32 (V): CA 62.504 61.867 0.637 RESID 33 (A): N 128.967 130.383 -1.416 RESID 33 (A): HA 4.522 5.419 -0.897 RESID 33 (A): CA 49.594 50.303 -0.709 RESID 33 (A): CB 23.635 22.655 0.980 RESID 34 (A): N 121.236 120.997 0.239 RESID 34 (A): HA 5.207 5.303 -0.096 RESID 34 (A): CA 49.704 50.639 -0.935 RESID 35 (A): N 125.943 122.977 2.966 RESID 35 (A): HA 4.633 4.779 -0.146 RESID 35 (A): CA 50.168 50.052 0.116 RESID 35 (A): CB 20.121 21.828 -1.707 RESID 36 (K): N 121.159 117.673 3.486 RESID 36 (K): HA 4.272 4.168 0.104 RESID 36 (K): CA 58.723 58.610 0.113 RESID 37 (D): N 115.815 115.907 -0.092 RESID 37 (D): HA 4.526 4.565 -0.039 RESID 37 (D): CA 52.534 53.566 -1.032 RESID 37 (D): CB 39.654 41.211 -1.557 RESID 38 (G): N 107.649 110.029 -2.380 RESID 38 (G): CA 45.025 45.748 -0.723 RESID 39 (T): N 110.428 112.983 -2.555 RESID 39 (T): HA 4.265 4.339 -0.074 RESID 39 (T): CA 60.883 60.709 0.174 RESID 39 (T): CB 70.144 70.408 -0.264 RESID 40 (L): N 120.829 125.356 -4.527 RESID 40 (L): HA 5.312 4.869 0.443 RESID 40 (L): CA 53.146 53.865 -0.719 RESID 40 (L): CB 41.870 43.372 -1.502 RESID 41 (H): N 120.175 120.975 -0.800 RESID 41 (H): HA 4.622 5.086 -0.464 RESID 41 (H): CA 54.675 54.312 0.363 RESID 41 (H): CB 35.374 33.066 2.308 RESID 42 (A): N 125.084 124.678 0.406 RESID 42 (A): HA 5.530 4.526 1.004 RESID 42 (A): CA 50.934 52.225 -1.291 RESID 42 (A): CB 18.920 19.449 -0.529 RESID 43 (R): N 124.440 122.057 2.383 RESID 43 (R): HA 5.177 4.916 0.261 RESID 43 (R): CA 50.736 52.811 -2.075 RESID 43 (R): CB 35.105 32.882 2.223 RESID 44 (P): HA 4.506 4.260 0.246 RESID 44 (P): CA 61.661 62.088 -0.427 RESID 44 (P): CB 32.437 32.139 0.298 RESID 45 (V): N 119.113 120.319 -1.206 RESID 45 (V): HA 4.195 4.336 -0.141 RESID 45 (V): CA 61.770 61.475 0.295 RESID 45 (V): CB 32.099 32.901 -0.802 RESID 46 (V): N 114.811 119.696 -4.885 RESID 46 (V): HA 4.117 4.351 -0.234 RESID 46 (V): CA 59.689 60.843 -1.154 RESID 46 (V): CB 33.207 33.185 0.022 RESID 47 (S): N 113.271 114.497 -1.226 RESID 47 (S): HA 3.992 4.253 -0.261 RESID 47 (S): CA 56.916 56.907 0.009 RESID 47 (S): CB 65.285 66.397 -1.112 RESID 48 (W): N 120.998 123.623 -2.625 RESID 48 (W): HA 4.518 5.131 -0.613 RESID 48 (W): CA 58.275 56.015 2.260 RESID 48 (W): CB 32.474 32.167 0.307 RESID 49 (F): N 120.098 122.005 -1.907 RESID 49 (F): HA 5.159 5.039 0.120 RESID 49 (F): CA 55.741 56.214 -0.473 RESID 49 (F): CB 40.992 43.081 -2.089 RESID 50 (D): N 127.259 123.851 3.408 RESID 50 (D): HA 4.829 4.779 0.050 RESID 50 (D): CA 53.464 53.672 -0.208 RESID 50 (D): CB 40.713 42.341 -1.628 RESID 51 (Q): N 123.758 122.730 1.028 RESID 51 (Q): HA 4.902 4.517 0.385 RESID 51 (Q): CA 55.613 55.732 -0.119 RESID 52 (G): N 108.682 107.696 0.986 RESID 52 (G): CA 44.063 44.482 -0.419 RESID 53 (T): N 118.925 115.994 2.931 RESID 53 (T): HA 4.734 4.741 -0.007 RESID 53 (T): CA 62.734 63.351 -0.617 RESID 53 (T): CB 67.881 69.290 -1.409 RESID 54 (R): N 125.981 124.635 1.346 RESID 54 (R): HA 4.677 4.934 -0.257 RESID 54 (R): CA 53.580 54.052 -0.472 RESID 54 (R): CB 35.619 34.640 0.979 RESID 55 (D): N 119.621 120.789 -1.168 RESID 55 (D): HA 4.973 5.372 -0.399 RESID 55 (D): CA 54.236 54.293 -0.057 RESID 55 (D): CB 40.704 41.830 -1.126 RESID 56 (V): N 114.565 118.868 -4.303 RESID 56 (V): HA 4.804 5.003 -0.199 RESID 56 (V): CA 58.672 59.270 -0.598 RESID 56 (V): CB 34.813 35.963 -1.150 RESID 57 (I): N 114.855 120.386 -5.531 RESID 57 (I): HA 4.740 5.095 -0.355 RESID 57 (I): CA 58.799 59.294 -0.495 RESID 57 (I): CB 41.197 40.694 0.503 RESID 58 (G): N 107.378 109.089 -1.711 RESID 58 (G): CA 43.036 43.236 -0.200 RESID 59 (L): N 124.061 124.927 -0.866 RESID 59 (L): HA 4.677 4.758 -0.081 RESID 59 (L): CA 52.282 53.595 -1.313 RESID 59 (L): CB 42.668 43.020 -0.352 RESID 60 (R): N 124.178 125.139 -0.961 RESID 60 (R): HA 4.799 4.634 0.165 RESID 61 (I): N 128.222 127.688 0.534 RESID 61 (I): HA 4.492 4.491 0.001 RESID 61 (I): CA 58.741 59.942 -1.201 RESID 61 (I): CB 37.622 39.016 -1.394 RESID 62 (A): N 128.005 131.883 -3.878 RESID 62 (A): HA 4.108 3.978 0.130 RESID 62 (A): CA 54.129 53.366 0.763 RESID 62 (A): CB 18.002 17.983 0.019 RESID 63 (G): CA 44.912 45.486 -0.574 RESID 64 (G): N 107.906 108.224 -0.318 RESID 64 (G): CA 44.751 45.987 -1.236 RESID 65 (A): N 125.759 124.073 1.686 RESID 65 (A): HA 4.394 4.605 -0.211 RESID 65 (A): CA 51.764 51.366 0.398 RESID 65 (A): CB 19.458 20.479 -1.021 RESID 66 (I): N 118.136 119.389 -1.253 RESID 66 (I): HA 4.705 4.956 -0.251 RESID 66 (I): CA 59.670 59.397 0.273 RESID 66 (I): CB 40.415 42.280 -1.865 RESID 67 (L): N 127.715 126.223 1.492 RESID 67 (L): HA 4.728 4.961 -0.233 RESID 67 (L): CA 53.331 53.784 -0.453 RESID 67 (L): CB 44.102 45.748 -1.646 RESID 68 (W): N 129.332 128.119 1.213 RESID 68 (W): HA 5.672 5.536 0.136 RESID 68 (W): CA 54.812 56.058 -1.246 RESID 68 (W): CB 29.742 31.427 -1.685 RESID 69 (A): N 124.233 123.150 1.083 RESID 69 (A): HA 5.243 5.023 0.220 RESID 69 (A): CA 49.203 51.226 -2.023 RESID 69 (A): CB 22.138 23.103 -0.965 RESID 70 (T): N 111.459 110.658 0.801 RESID 70 (T): HA 5.152 4.822 0.330 RESID 70 (T): CA 60.495 60.379 0.116 RESID 70 (T): CB 67.570 68.935 -1.365 RESID 71 (P): HA 4.165 4.576 -0.411 RESID 71 (P): CA 64.390 64.913 -0.523 RESID 72 (D): N 112.234 116.133 -3.899 RESID 72 (D): HA 4.505 4.650 -0.145 RESID 72 (D): CA 52.827 54.056 -1.229 RESID 73 (H): N 125.389 121.417 3.972 RESID 73 (H): HA 3.796 4.503 -0.707 RESID 73 (H): CA 58.310 56.713 1.597 RESID 73 (H): CB 32.385 30.559 1.826 RESID 74 (K): N 127.412 125.808 1.604 RESID 74 (K): HA 4.661 4.708 -0.047 RESID 74 (K): CA 56.845 56.390 0.455 RESID 75 (V): N 125.726 125.132 0.594 RESID 75 (V): HA 4.754 4.683 0.071 RESID 75 (V): CA 60.739 61.853 -1.114 RESID 75 (V): CB 35.276 31.831 3.445 RESID 76 (L): N 129.759 130.834 -1.075 RESID 76 (L): HA 3.514 3.895 -0.381 RESID 76 (L): CA 55.222 55.956 -0.734 RESID 76 (L): CB 39.052 41.957 -2.905 RESID 77 (T): N 116.138 117.958 -1.820 RESID 77 (T): HA 5.295 4.765 0.530 RESID 77 (T): CA 59.543 60.159 -0.616 RESID 78 (E): N 119.986 119.573 0.413 RESID 78 (E): HA 3.558 3.869 -0.311 RESID 78 (E): CA 57.551 58.468 -0.917 RESID 78 (E): CB 28.385 28.493 -0.108 RESID 79 (Y): N 117.251 118.109 -0.858 RESID 79 (Y): HA 4.749 4.573 0.176 RESID 79 (Y): CA 55.553 58.152 -2.599 RESID 79 (Y): CB 37.935 39.037 -1.102 RESID 80 (G): N 106.884 107.248 -0.364 RESID 80 (G): CA 42.757 44.648 -1.891 RESID 81 (W): N 125.593 123.083 2.510 RESID 81 (W): HA 4.884 5.035 -0.151 RESID 81 (W): CA 57.790 57.720 0.070 RESID 81 (W): CB 29.255 30.711 -1.456 RESID 82 (R): N 124.625 123.113 1.512 RESID 82 (R): HA 4.773 4.861 -0.088 RESID 82 (R): CA 53.895 55.030 -1.135 RESID 83 (A): N 125.891 128.335 -2.444 RESID 83 (A): HA 4.293 4.361 -0.068 RESID 83 (A): CA 51.686 52.719 -1.033 RESID 84 (A): N 125.790 126.249 -0.459 RESID 84 (A): HA 3.930 4.041 -0.111 RESID 84 (A): CB 17.269 18.542 -1.273 RESID 85 (G): N 102.306 105.321 -3.015 RESID 86 (E): N 117.564 116.620 0.944 RESID 86 (E): HA 4.414 4.383 0.031 RESID 86 (E): CA 55.233 56.329 -1.096 RESID 86 (E): CB 30.231 29.483 0.748 RESID 87 (L): N 119.746 123.416 -3.670 RESID 87 (L): HA 4.417 4.335 0.082 RESID 87 (L): CA 54.274 55.446 -1.172 RESID 87 (L): CB 41.471 42.378 -0.907 RESID 88 (R): N 120.899 123.658 -2.759 RESID 88 (R): HA 4.627 4.991 -0.364 RESID 88 (R): CA 52.594 54.030 -1.436 RESID 89 (K): N 119.795 125.503 -5.708 RESID 89 (K): HA 3.669 4.119 -0.450 RESID 89 (K): CA 57.770 57.214 0.556 RESID 90 (G): N 115.070 109.885 5.185 RESID 90 (G): CA 44.499 45.487 -0.988 RESID 91 (D): N 121.652 121.751 -0.099 RESID 91 (D): HA 4.716 4.704 0.012 RESID 91 (D): CA 55.866 54.632 1.234 RESID 92 (R): N 117.826 123.251 -5.425 RESID 92 (R): HA 5.241 5.141 0.100 RESID 92 (R): CA 54.976 55.576 -0.600 RESID 92 (R): CB 31.655 31.861 -0.206 RESID 93 (V): N 115.034 118.351 -3.317 RESID 93 (V): HA 4.839 4.898 -0.059 RESID 93 (V): CA 58.222 59.097 -0.875 RESID 94 (A): N 126.192 124.468 1.724 RESID 94 (A): HA 4.271 3.911 0.360 RESID 94 (A): CA 50.975 51.397 -0.422 RESID 94 (A): CB 18.748 18.624 0.124 RESID 95 (V): N 115.179 116.398 -1.219 RESID 95 (V): HA 5.317 4.936 0.381 RESID 95 (V): CA 57.154 58.758 -1.604 RESID 95 (V): CB 35.186 35.449 -0.263 RESID 96 (R): N 119.288 122.826 -3.538 RESID 96 (R): HA 4.230 4.689 -0.459 RESID 96 (R): CA 53.613 54.949 -1.336 RESID 96 (R): CB 31.697 31.592 0.105 RESID 97 (D): N 131.180 126.023 5.157 RESID 97 (D): HA 4.415 4.756 -0.341 RESID 97 (D): CA 53.887 52.919 0.968 RESID 97 (D): CB 42.723 42.222 0.501 RESID 98 (V): N 126.152 126.301 -0.149 RESID 98 (V): HA 3.489 3.866 -0.377 RESID 98 (V): CA 64.431 64.288 0.143 RESID 98 (V): CB 31.047 31.779 -0.732 RESID 99 (E): N 118.883 121.741 -2.858 RESID 99 (E): HA 4.127 4.088 0.039 RESID 99 (E): CA 58.178 59.158 -0.980 RESID 99 (E): CB 29.591 29.722 -0.131 RESID 100 (T): N 106.301 109.286 -2.985 RESID 100 (T): HA 4.316 4.391 -0.075 RESID 100 (T): CA 61.407 62.167 -0.760 RESID 100 (T): CB 70.856 70.637 0.219 RESID 101 (G): N 111.204 111.868 -0.664 RESID 101 (G): CA 45.284 45.504 -0.220 RESID 102 (E): N 118.458 120.486 -2.028 RESID 102 (E): HA 4.301 4.400 -0.099 RESID 102 (E): CA 55.160 55.987 -0.827 RESID 102 (E): CB 31.769 31.042 0.727 RESID 103 (L): N 121.701 121.918 -0.217 RESID 103 (L): HA 4.716 4.482 0.234 RESID 103 (L): CA 54.930 54.321 0.609 RESID 103 (L): CB 42.346 42.307 0.039 RESID 104 (R): N 127.157 121.335 5.822 RESID 104 (R): HA 4.403 5.040 -0.637 RESID 104 (R): CA 53.201 53.576 -0.375 RESID 104 (R): CB 32.989 34.095 -1.106 RESID 105 (Y): N 116.202 117.740 -1.538 RESID 105 (Y): HA 5.490 5.633 -0.143 RESID 105 (Y): CA 56.831 56.432 0.399 RESID 105 (Y): CB 40.116 41.691 -1.575 RESID 106 (S): N 118.250 115.328 2.922 RESID 106 (S): HA 4.807 5.051 -0.244 RESID 106 (S): CA 55.888 57.601 -1.713 RESID 106 (S): CB 66.301 66.891 -0.590 RESID 107 (V): N 122.160 121.489 0.671 RESID 107 (V): HA 4.423 4.611 -0.188 RESID 107 (V): CA 61.369 60.892 0.477 RESID 107 (V): CB 33.633 33.403 0.230 RESID 108 (I): N 123.427 125.232 -1.805 RESID 108 (I): HA 4.100 4.205 -0.105 RESID 108 (I): CA 61.321 60.714 0.607 RESID 108 (I): CB 37.408 38.169 -0.761 RESID 109 (R): N 130.207 127.221 2.986 RESID 109 (R): HA 4.254 4.417 -0.163 RESID 109 (R): CA 55.904 57.165 -1.261 RESID 110 (E): N 116.804 117.651 -0.847 RESID 110 (E): HA 4.274 4.630 -0.356 RESID 110 (E): CA 55.889 56.215 -0.326 RESID 110 (E): CB 33.186 33.609 -0.423 RESID 111 (V): N 125.709 127.290 -1.581 RESID 111 (V): HA 4.709 4.496 0.213 RESID 111 (V): CA 60.903 61.558 -0.655 RESID 111 (V): CB 31.927 33.294 -1.367 RESID 112 (L): N 132.638 128.510 4.128 RESID 112 (L): HA 4.741 4.835 -0.094 RESID 112 (L): CA 52.655 51.833 0.822 RESID 112 (L): CB 40.998 41.480 -0.482 RESID 113 (P): HA 4.532 4.629 -0.097 RESID 113 (P): CA 61.916 62.604 -0.688 RESID 113 (P): CB 32.608 32.190 0.418 RESID 114 (T): N 112.542 112.700 -0.158 RESID 114 (T): HA 4.973 4.655 0.318 RESID 114 (T): CA 61.865 61.747 0.118 RESID 114 (T): CB 69.345 70.113 -0.768 RESID 115 (R): N 123.213 122.022 1.191 RESID 115 (R): HA 4.694 4.802 -0.108 RESID 115 (R): CA 54.302 54.598 -0.296 RESID 115 (R): CB 32.684 34.147 -1.463 RESID 116 (R): N 119.004 125.365 -6.361 RESID 116 (R): HA 4.879 4.687 0.192 RESID 116 (R): CA 54.554 56.515 -1.961 RESID 116 (R): CB 30.285 30.773 -0.488 RESID 117 (A): N 124.834 124.054 0.780 RESID 117 (A): HA 4.599 4.797 -0.198 RESID 117 (A): CA 50.434 51.046 -0.612 RESID 117 (A): CB 23.139 22.914 0.225 RESID 118 (R): N 120.885 120.279 0.606 RESID 118 (R): HA 3.925 4.493 -0.568 RESID 118 (R): CA 57.559 55.768 1.791 RESID 118 (R): CB 30.409 31.279 -0.870 RESID 119 (T): N 111.492 115.408 -3.916 RESID 119 (T): HA 5.309 5.718 -0.409 RESID 119 (T): CA 60.071 59.642 0.429 RESID 119 (T): CB 72.737 71.877 0.860 RESID 120 (F): N 113.949 119.959 -6.010 RESID 120 (F): HA 5.311 5.311 0.000 RESID 120 (F): CA 57.898 56.188 1.710 RESID 120 (F): CB 46.203 43.672 2.531 RESID 121 (D): N 118.841 119.361 -0.520 RESID 121 (D): HA 5.352 5.583 -0.231 RESID 121 (D): CA 55.227 53.074 2.153 RESID 121 (D): CB 47.673 44.624 3.049 RESID 122 (L): N 118.637 124.457 -5.820 RESID 122 (L): HA 4.809 4.952 -0.143 RESID 122 (L): CB 45.915 44.314 1.601 RESID 123 (E): N 118.694 125.333 -6.639 RESID 123 (E): HA 4.515 4.593 -0.078 RESID 123 (E): CA 54.697 55.985 -1.288 RESID 124 (V): N 129.259 126.392 2.867 RESID 124 (V): HA 4.065 4.458 -0.393 RESID 124 (V): CA 61.193 61.211 -0.018 RESID 124 (V): CB 33.607 33.789 -0.182 RESID 125 (E): N 128.432 127.744 0.688 RESID 125 (E): HA 3.672 3.923 -0.251 RESID 125 (E): CA 58.494 58.050 0.444 RESID 125 (E): CB 30.552 29.483 1.069 RESID 126 (E): N 120.993 126.282 -5.289 RESID 126 (E): HA 3.570 4.034 -0.464 RESID 126 (E): CA 61.229 58.992 2.237 RESID 126 (E): CB 29.621 29.161 0.460 RESID 127 (L): N 120.945 120.683 0.262 RESID 127 (L): HA 4.205 4.394 -0.189 RESID 127 (L): CA 55.681 53.891 1.790 RESID 128 (H): HA 4.584 4.763 -0.179 RESID 128 (H): CA 54.566 55.522 -0.956 RESID 128 (H): CB 26.062 29.030 -2.968 RESID 129 (T): N 105.639 114.483 -8.844 RESID 129 (T): HA 4.899 4.868 0.031 RESID 129 (T): CA 58.380 61.060 -2.680 RESID 129 (T): CB 72.980 71.022 1.958 RESID 130 (L): N 111.598 120.845 -9.247 RESID 130 (L): HA 5.537 5.367 0.170 RESID 130 (L): CA 54.683 53.672 1.011 RESID 130 (L): CB 44.277 45.703 -1.426 RESID 131 (V): N 119.670 121.090 -1.420 RESID 131 (V): HA 4.830 4.939 -0.109 RESID 131 (V): CA 61.285 60.617 0.668 RESID 131 (V): CB 30.272 33.104 -2.832 RESID 132 (A): N 134.824 129.513 5.311 RESID 132 (A): HA 4.931 4.863 0.068 RESID 132 (A): CA 49.999 50.652 -0.653 RESID 132 (A): CB 21.422 21.481 -0.059 RESID 133 (E): N 118.979 125.014 -6.035 RESID 133 (E): HA 3.826 4.041 -0.215 RESID 133 (E): CA 57.065 57.687 -0.622 RESID 133 (E): CB 26.406 28.288 -1.882 RESID 134 (G): N 100.017 104.471 -4.454 RESID 134 (G): CA 45.352 46.238 -0.886 RESID 135 (V): N 122.381 119.653 2.728 RESID 135 (V): HA 4.560 4.687 -0.127 RESID 135 (V): CA 60.885 60.365 0.520 RESID 135 (V): CB 32.542 35.493 -2.951 RESID 136 (V): N 126.302 120.708 5.594 RESID 136 (V): HA 4.254 5.173 -0.919 RESID 136 (V): CA 63.608 60.687 2.921 RESID 136 (V): CB 30.519 33.371 -2.852 RESID 137 (V): N 118.757 123.744 -4.987 RESID 137 (V): HA 5.743 5.199 0.544 RESID 137 (V): CA 58.252 60.037 -1.785 RESID 137 (V): CB 36.378 35.642 0.736 RESID 138 (H): N 120.902 124.506 -3.604 RESID 138 (H): HA 4.434 4.316 0.118 RESID 138 (H): CA 56.439 57.271 -0.832 RESID 138 (H): CB 30.583 30.212 0.371 N HA C CA CB H RESID 2 (L): 9999.999 -0.168 9999.999 -0.232 -0.652 9999.999 RESID 3 (A): 9999.999 -0.199 9999.999 0.773 1.603 9999.999 RESID 4 (E): 9999.999 0.390 9999.999 -1.212 2.421 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -0.925 9999.999 9999.999 RESID 6 (T): 9999.999 0.111 9999.999 1.629 -0.335 9999.999 RESID 7 (R): 9999.999 0.163 9999.999 -0.214 9999.999 9999.999 RESID 8 (I): 9999.999 -0.118 9999.999 -1.139 0.253 9999.999 RESID 9 (F): 9999.999 0.131 9999.999 -0.685 0.720 9999.999 RESID 10 (D): 9999.999 0.514 9999.999 -1.003 0.626 9999.999 RESID 11 (P): 9999.999 -0.406 9999.999 -2.404 -1.212 9999.999 RESID 12 (V): 9999.999 -0.080 9999.999 -0.708 9999.999 9999.999 RESID 13 (T): 9999.999 0.011 9999.999 -3.034 0.177 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 0.104 9999.999 9999.999 RESID 15 (T): 9999.999 -0.397 9999.999 0.440 -1.538 9999.999 RESID 16 (T): 9999.999 0.186 9999.999 1.399 -0.443 9999.999 RESID 17 (H): 9999.999 -0.580 9999.999 0.097 2.582 9999.999 RESID 18 (R): 9999.999 0.132 9999.999 -0.507 -2.083 9999.999 RESID 19 (I): 9999.999 0.000 9999.999 1.728 0.733 9999.999 RESID 20 (E): 9999.999 -0.826 9999.999 -1.477 0.000 9999.999 RESID 21 (D): 9999.999 -0.035 9999.999 -1.008 -0.860 9999.999 RESID 22 (V): 9999.999 -0.246 9999.999 -0.815 -0.176 9999.999 RESID 23 (V): 9999.999 0.069 9999.999 -0.245 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.072 9999.999 9999.999 RESID 26 (R): 9999.999 -1.731 9999.999 -1.227 -1.363 9999.999 RESID 27 (K): 9999.999 -0.317 9999.999 9999.999 0.627 9999.999 RESID 28 (P): 9999.999 0.423 9999.999 -0.984 -2.134 9999.999 RESID 29 (I): 9999.999 -0.861 9999.999 1.827 -2.777 9999.999 RESID 30 (H): 9999.999 -0.248 9999.999 1.546 -3.659 9999.999 RESID 31 (V): 9999.999 0.299 9999.999 -1.577 -2.214 9999.999 RESID 32 (V): 9999.999 -0.401 9999.999 0.637 9999.999 9999.999 RESID 33 (A): 9999.999 -0.897 9999.999 -0.709 0.980 9999.999 RESID 34 (A): 9999.999 -0.096 9999.999 -0.935 9999.999 9999.999 RESID 35 (A): 9999.999 -0.146 9999.999 0.116 -1.707 9999.999 RESID 36 (K): 9999.999 0.104 9999.999 0.113 9999.999 9999.999 RESID 37 (D): 9999.999 -0.039 9999.999 -1.032 -1.557 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.723 9999.999 9999.999 RESID 39 (T): 9999.999 -0.074 9999.999 0.174 -0.264 9999.999 RESID 40 (L): 9999.999 0.443 9999.999 -0.719 -1.502 9999.999 RESID 41 (H): 9999.999 -0.464 9999.999 0.363 2.308 9999.999 RESID 42 (A): 9999.999 1.004 9999.999 -1.291 -0.529 9999.999 RESID 43 (R): 9999.999 0.261 9999.999 -2.075 2.223 9999.999 RESID 44 (P): 9999.999 0.246 9999.999 -0.427 0.298 9999.999 RESID 45 (V): 9999.999 -0.141 9999.999 0.295 -0.802 9999.999 RESID 46 (V): 9999.999 -0.234 9999.999 -1.154 0.022 9999.999 RESID 47 (S): 9999.999 -0.261 9999.999 0.009 -1.112 9999.999 RESID 48 (W): 9999.999 -0.613 9999.999 2.260 0.307 9999.999 RESID 49 (F): 9999.999 0.120 9999.999 -0.473 -2.089 9999.999 RESID 50 (D): 9999.999 0.050 9999.999 -0.208 -1.628 9999.999 RESID 51 (Q): 9999.999 0.385 9999.999 -0.119 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.419 9999.999 9999.999 RESID 53 (T): 9999.999 -0.007 9999.999 -0.617 -1.409 9999.999 RESID 54 (R): 9999.999 -0.257 9999.999 -0.472 0.979 9999.999 RESID 55 (D): 9999.999 -0.399 9999.999 -0.057 -1.126 9999.999 RESID 56 (V): 9999.999 -0.199 9999.999 -0.598 -1.150 9999.999 RESID 57 (I): 9999.999 -0.355 9999.999 -0.495 0.503 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.200 9999.999 9999.999 RESID 59 (L): 9999.999 -0.081 9999.999 -1.313 -0.352 9999.999 RESID 60 (R): 9999.999 0.165 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.001 9999.999 -1.201 -1.394 9999.999 RESID 62 (A): 9999.999 0.130 9999.999 0.763 0.019 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.574 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.236 9999.999 9999.999 RESID 65 (A): 9999.999 -0.211 9999.999 0.398 -1.021 9999.999 RESID 66 (I): 9999.999 -0.251 9999.999 0.273 -1.865 9999.999 RESID 67 (L): 9999.999 -0.233 9999.999 -0.453 -1.646 9999.999 RESID 68 (W): 9999.999 0.136 9999.999 -1.246 -1.685 9999.999 RESID 69 (A): 9999.999 0.220 9999.999 -2.023 -0.965 9999.999 RESID 70 (T): 9999.999 0.330 9999.999 0.116 -1.365 9999.999 RESID 71 (P): 9999.999 -0.411 9999.999 -0.523 9999.999 9999.999 RESID 72 (D): 9999.999 -0.145 9999.999 -1.229 9999.999 9999.999 RESID 73 (H): 9999.999 -0.707 9999.999 1.597 1.826 9999.999 RESID 74 (K): 9999.999 -0.047 9999.999 0.455 9999.999 9999.999 RESID 75 (V): 9999.999 0.071 9999.999 -1.114 3.445 9999.999 RESID 76 (L): 9999.999 -0.381 9999.999 -0.734 -2.905 9999.999 RESID 77 (T): 9999.999 0.530 9999.999 -0.616 9999.999 9999.999 RESID 78 (E): 9999.999 -0.311 9999.999 -0.917 -0.108 9999.999 RESID 79 (Y): 9999.999 0.176 9999.999 -2.599 -1.102 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.891 9999.999 9999.999 RESID 81 (W): 9999.999 -0.151 9999.999 0.070 -1.456 9999.999 RESID 82 (R): 9999.999 -0.088 9999.999 -1.135 9999.999 9999.999 RESID 83 (A): 9999.999 -0.068 9999.999 -1.033 9999.999 9999.999 RESID 84 (A): 9999.999 -0.111 9999.999 9999.999 -1.273 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 0.031 9999.999 -1.096 0.748 9999.999 RESID 87 (L): 9999.999 0.082 9999.999 -1.172 -0.907 9999.999 RESID 88 (R): 9999.999 -0.364 9999.999 -1.436 9999.999 9999.999 RESID 89 (K): 9999.999 -0.450 9999.999 0.556 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.988 9999.999 9999.999 RESID 91 (D): 9999.999 0.012 9999.999 1.234 9999.999 9999.999 RESID 92 (R): 9999.999 0.100 9999.999 -0.600 -0.206 9999.999 RESID 93 (V): 9999.999 -0.059 9999.999 -0.875 9999.999 9999.999 RESID 94 (A): 9999.999 0.360 9999.999 -0.422 0.124 9999.999 RESID 95 (V): 9999.999 0.381 9999.999 -1.604 -0.263 9999.999 RESID 96 (R): 9999.999 -0.459 9999.999 -1.336 0.105 9999.999 RESID 97 (D): 9999.999 -0.341 9999.999 0.968 0.501 9999.999 RESID 98 (V): 9999.999 -0.377 9999.999 0.143 -0.732 9999.999 RESID 99 (E): 9999.999 0.039 9999.999 -0.980 -0.131 9999.999 RESID 100 (T): 9999.999 -0.075 9999.999 -0.760 0.219 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.220 9999.999 9999.999 RESID 102 (E): 9999.999 -0.099 9999.999 -0.827 0.727 9999.999 RESID 103 (L): 9999.999 0.234 9999.999 0.609 0.039 9999.999 RESID 104 (R): 9999.999 -0.637 9999.999 -0.375 -1.106 9999.999 RESID 105 (Y): 9999.999 -0.143 9999.999 0.399 -1.575 9999.999 RESID 106 (S): 9999.999 -0.244 9999.999 -1.713 -0.590 9999.999 RESID 107 (V): 9999.999 -0.188 9999.999 0.477 0.230 9999.999 RESID 108 (I): 9999.999 -0.105 9999.999 0.607 -0.761 9999.999 RESID 109 (R): 9999.999 -0.163 9999.999 -1.261 9999.999 9999.999 RESID 110 (E): 9999.999 -0.356 9999.999 -0.326 -0.423 9999.999 RESID 111 (V): 9999.999 0.213 9999.999 -0.655 -1.367 9999.999 RESID 112 (L): 9999.999 -0.094 9999.999 0.822 -0.482 9999.999 RESID 113 (P): 9999.999 -0.097 9999.999 -0.688 0.418 9999.999 RESID 114 (T): 9999.999 0.318 9999.999 0.118 -0.768 9999.999 RESID 115 (R): 9999.999 -0.108 9999.999 -0.296 -1.463 9999.999 RESID 116 (R): 9999.999 0.192 9999.999 -1.961 -0.488 9999.999 RESID 117 (A): 9999.999 -0.198 9999.999 -0.612 0.225 9999.999 RESID 118 (R): 9999.999 -0.568 9999.999 1.791 -0.870 9999.999 RESID 119 (T): 9999.999 -0.409 9999.999 0.429 0.860 9999.999 RESID 120 (F): 9999.999 0.000 9999.999 1.710 2.531 9999.999 RESID 121 (D): 9999.999 -0.231 9999.999 2.153 3.049 9999.999 RESID 122 (L): 9999.999 -0.143 9999.999 9999.999 1.601 9999.999 RESID 123 (E): 9999.999 -0.078 9999.999 -1.288 9999.999 9999.999 RESID 124 (V): 9999.999 -0.393 9999.999 -0.018 -0.182 9999.999 RESID 125 (E): 9999.999 -0.251 9999.999 0.444 1.069 9999.999 RESID 126 (E): 9999.999 -0.464 9999.999 2.237 0.460 9999.999 RESID 127 (L): 9999.999 -0.189 9999.999 1.790 9999.999 9999.999 RESID 128 (H): 9999.999 -0.179 9999.999 -0.956 -2.968 9999.999 RESID 129 (T): 9999.999 0.031 9999.999 -2.680 1.958 9999.999 RESID 130 (L): 9999.999 0.170 9999.999 1.011 -1.426 9999.999 RESID 131 (V): 9999.999 -0.109 9999.999 0.668 -2.832 9999.999 RESID 132 (A): 9999.999 0.068 9999.999 -0.653 -0.059 9999.999 RESID 133 (E): 9999.999 -0.215 9999.999 -0.622 -1.882 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.886 9999.999 9999.999 RESID 135 (V): 9999.999 -0.127 9999.999 0.520 -2.951 9999.999 RESID 136 (V): 9999.999 -0.919 9999.999 2.921 -2.852 9999.999 RESID 137 (V): 9999.999 0.544 9999.999 -1.785 0.736 9999.999 RESID 138 (H): 9999.999 0.118 9999.999 -0.832 0.371 9999.999 RMS(OBS, PRED) for N (n=130): 3.57126 ppm Std.dev. of prediction error for HA: 0.363683 ppm Average of prediction error for HA: 0.100024 (> 3*0.363683/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.377277 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.08701 ppm Average of prediction error for CA: 0.337131 (> 3*1.08701/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.13848 ppm RMS(OBS, PRED) for CB (n=102): 1.4579 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 15: Atom Original SPARTA Difference RESID 2 (L): N 122.945 122.756 0.189 RESID 2 (L): HA 5.005 4.971 0.034 RESID 2 (L): CA 53.355 53.575 -0.220 RESID 2 (L): CB 43.858 43.139 0.719 RESID 3 (A): N 121.232 127.745 -6.513 RESID 3 (A): HA 4.730 4.696 0.034 RESID 3 (A): CA 52.302 51.886 0.416 RESID 3 (A): CB 21.769 19.798 1.971 RESID 4 (E): N 121.283 121.349 -0.066 RESID 4 (E): HA 4.074 4.178 -0.104 RESID 4 (E): CA 57.136 58.464 -1.328 RESID 4 (E): CB 31.847 29.501 2.346 RESID 5 (G): N 119.858 115.283 4.575 RESID 5 (G): CA 44.157 45.154 -0.997 RESID 6 (T): N 117.099 116.856 0.243 RESID 6 (T): HA 4.301 4.226 0.075 RESID 6 (T): CA 65.228 63.795 1.433 RESID 6 (T): CB 68.654 69.130 -0.476 RESID 7 (R): N 130.107 127.319 2.788 RESID 7 (R): HA 4.878 4.736 0.142 RESID 7 (R): CA 55.868 56.112 -0.244 RESID 8 (I): N 123.872 125.419 -1.547 RESID 8 (I): HA 4.531 4.805 -0.274 RESID 8 (I): CA 59.240 60.102 -0.862 RESID 8 (I): CB 40.450 38.699 1.751 RESID 9 (F): N 129.317 129.413 -0.096 RESID 9 (F): HA 4.832 4.786 0.046 RESID 9 (F): CA 56.960 59.081 -2.121 RESID 9 (F): CB 40.542 40.044 0.498 RESID 10 (D): N 128.073 126.457 1.616 RESID 10 (D): HA 5.529 4.899 0.630 RESID 10 (D): CA 49.160 49.943 -0.783 RESID 10 (D): CB 43.037 43.013 0.024 RESID 11 (P): HA 3.974 4.417 -0.443 RESID 11 (P): CA 62.348 64.627 -2.279 RESID 11 (P): CB 30.977 32.201 -1.224 RESID 12 (V): N 124.105 116.346 7.759 RESID 12 (V): HA 3.591 3.679 -0.088 RESID 12 (V): CA 64.849 65.826 -0.977 RESID 13 (T): N 107.133 112.789 -5.656 RESID 13 (T): HA 4.228 4.299 -0.071 RESID 13 (T): CA 60.944 63.594 -2.650 RESID 13 (T): CB 69.447 69.678 -0.231 RESID 14 (G): N 112.897 109.732 3.165 RESID 14 (G): CA 45.650 45.898 -0.248 RESID 15 (T): N 117.286 115.192 2.094 RESID 15 (T): HA 4.276 4.828 -0.552 RESID 15 (T): CA 61.382 61.324 0.058 RESID 15 (T): CB 70.037 71.617 -1.580 RESID 16 (T): N 120.518 119.354 1.164 RESID 16 (T): HA 4.911 4.844 0.067 RESID 16 (T): CA 62.321 62.449 -0.128 RESID 16 (T): CB 69.184 69.352 -0.168 RESID 17 (H): N 127.011 126.120 0.891 RESID 17 (H): HA 4.586 5.078 -0.492 RESID 17 (H): CA 54.406 54.760 -0.354 RESID 17 (H): CB 35.299 32.317 2.982 RESID 18 (R): N 120.890 121.615 -0.725 RESID 18 (R): HA 4.679 4.439 0.240 RESID 18 (R): CA 54.802 55.430 -0.628 RESID 18 (R): CB 29.657 31.627 -1.970 RESID 19 (I): N 125.005 126.699 -1.694 RESID 19 (I): HA 3.696 3.861 -0.165 RESID 19 (I): CA 66.021 64.055 1.966 RESID 19 (I): CB 37.936 37.754 0.182 RESID 20 (E): N 123.813 119.410 4.403 RESID 20 (E): HA 2.787 3.541 -0.754 RESID 20 (E): CA 57.675 58.499 -0.824 RESID 20 (E): CB 28.945 28.743 0.202 RESID 21 (D): N 123.330 120.787 2.543 RESID 21 (D): HA 4.489 4.403 0.086 RESID 21 (D): CA 55.734 56.459 -0.725 RESID 21 (D): CB 40.038 40.908 -0.870 RESID 22 (V): N 121.407 119.521 1.886 RESID 22 (V): HA 3.303 3.663 -0.360 RESID 22 (V): CA 65.768 66.382 -0.614 RESID 22 (V): CB 31.327 31.558 -0.231 RESID 23 (V): N 116.800 120.757 -3.957 RESID 23 (V): HA 3.928 3.783 0.145 RESID 23 (V): CA 66.310 66.370 -0.060 RESID 24 (G): N 120.577 108.296 12.281 RESID 25 (G): N 103.034 108.540 -5.506 RESID 25 (G): CA 43.755 44.918 -1.163 RESID 26 (R): N 122.306 115.195 7.111 RESID 26 (R): HA 1.544 3.466 -1.922 RESID 26 (R): CA 55.119 56.492 -1.373 RESID 26 (R): CB 26.620 27.829 -1.209 RESID 27 (K): N 115.887 119.503 -3.616 RESID 27 (K): HA 4.168 4.431 -0.263 RESID 27 (K): CB 33.503 33.221 0.282 RESID 28 (P): HA 5.145 4.872 0.273 RESID 28 (P): CA 61.507 62.636 -1.129 RESID 28 (P): CB 27.787 30.437 -2.650 RESID 29 (I): N 116.657 117.629 -0.972 RESID 29 (I): HA 4.443 5.164 -0.721 RESID 29 (I): CA 60.723 58.982 1.741 RESID 29 (I): CB 38.563 40.750 -2.187 RESID 30 (H): N 118.274 118.130 0.144 RESID 30 (H): HA 5.152 5.231 -0.079 RESID 30 (H): CA 55.902 54.390 1.512 RESID 30 (H): CB 30.925 33.787 -2.862 RESID 31 (V): N 107.262 115.399 -8.137 RESID 31 (V): HA 5.212 4.813 0.399 RESID 31 (V): CA 57.692 59.165 -1.473 RESID 31 (V): CB 34.153 35.988 -1.835 RESID 32 (V): N 119.900 122.915 -3.015 RESID 32 (V): HA 4.246 4.478 -0.232 RESID 32 (V): CA 62.504 62.273 0.231 RESID 33 (A): N 128.967 129.993 -1.026 RESID 33 (A): HA 4.522 5.239 -0.717 RESID 33 (A): CA 49.594 50.002 -0.408 RESID 33 (A): CB 23.635 22.812 0.823 RESID 34 (A): N 121.236 121.065 0.171 RESID 34 (A): HA 5.207 5.539 -0.332 RESID 34 (A): CA 49.704 50.585 -0.881 RESID 35 (A): N 125.943 121.376 4.567 RESID 35 (A): HA 4.633 4.722 -0.089 RESID 35 (A): CA 50.168 49.832 0.336 RESID 35 (A): CB 20.121 21.141 -1.020 RESID 36 (K): N 121.159 117.196 3.963 RESID 36 (K): HA 4.272 4.167 0.105 RESID 36 (K): CA 58.723 58.576 0.147 RESID 37 (D): N 115.815 117.476 -1.661 RESID 37 (D): HA 4.526 4.710 -0.184 RESID 37 (D): CA 52.534 54.191 -1.657 RESID 37 (D): CB 39.654 41.473 -1.819 RESID 38 (G): N 107.649 107.698 -0.049 RESID 38 (G): CA 45.025 45.235 -0.210 RESID 39 (T): N 110.428 113.330 -2.902 RESID 39 (T): HA 4.265 4.388 -0.123 RESID 39 (T): CA 60.883 61.049 -0.166 RESID 39 (T): CB 70.144 70.681 -0.537 RESID 40 (L): N 120.829 123.897 -3.068 RESID 40 (L): HA 5.312 5.270 0.042 RESID 40 (L): CA 53.146 53.458 -0.312 RESID 40 (L): CB 41.870 43.345 -1.475 RESID 41 (H): N 120.175 120.996 -0.821 RESID 41 (H): HA 4.622 5.008 -0.386 RESID 41 (H): CA 54.675 54.738 -0.063 RESID 41 (H): CB 35.374 33.358 2.016 RESID 42 (A): N 125.084 125.918 -0.834 RESID 42 (A): HA 5.530 4.509 1.021 RESID 42 (A): CA 50.934 52.145 -1.211 RESID 42 (A): CB 18.920 19.593 -0.673 RESID 43 (R): N 124.440 121.461 2.979 RESID 43 (R): HA 5.177 4.892 0.285 RESID 43 (R): CA 50.736 52.744 -2.008 RESID 43 (R): CB 35.105 33.108 1.997 RESID 44 (P): HA 4.506 4.186 0.320 RESID 44 (P): CA 61.661 62.045 -0.384 RESID 44 (P): CB 32.437 32.073 0.364 RESID 45 (V): N 119.113 120.698 -1.585 RESID 45 (V): HA 4.195 4.020 0.175 RESID 45 (V): CA 61.770 61.721 0.049 RESID 45 (V): CB 32.099 32.347 -0.248 RESID 46 (V): N 114.811 119.608 -4.797 RESID 46 (V): HA 4.117 4.281 -0.164 RESID 46 (V): CA 59.689 60.941 -1.252 RESID 46 (V): CB 33.207 33.331 -0.124 RESID 47 (S): N 113.271 112.420 0.851 RESID 47 (S): HA 3.992 4.560 -0.568 RESID 47 (S): CA 56.916 56.535 0.381 RESID 47 (S): CB 65.285 65.806 -0.521 RESID 48 (W): N 120.998 123.384 -2.386 RESID 48 (W): HA 4.518 5.351 -0.833 RESID 48 (W): CA 58.275 55.569 2.706 RESID 48 (W): CB 32.474 31.090 1.384 RESID 49 (F): N 120.098 122.956 -2.858 RESID 49 (F): HA 5.159 5.136 0.023 RESID 49 (F): CA 55.741 56.259 -0.518 RESID 49 (F): CB 40.992 43.330 -2.338 RESID 50 (D): N 127.259 123.413 3.846 RESID 50 (D): HA 4.829 5.313 -0.484 RESID 50 (D): CA 53.464 53.258 0.206 RESID 50 (D): CB 40.713 42.923 -2.210 RESID 51 (Q): N 123.758 121.456 2.302 RESID 51 (Q): HA 4.902 4.570 0.332 RESID 51 (Q): CA 55.613 55.656 -0.043 RESID 52 (G): N 108.682 107.661 1.021 RESID 52 (G): CA 44.063 44.657 -0.594 RESID 53 (T): N 118.925 115.909 3.016 RESID 53 (T): HA 4.734 4.829 -0.095 RESID 53 (T): CA 62.734 63.179 -0.445 RESID 53 (T): CB 67.881 69.456 -1.575 RESID 54 (R): N 125.981 124.353 1.628 RESID 54 (R): HA 4.677 4.870 -0.193 RESID 54 (R): CA 53.580 53.998 -0.418 RESID 54 (R): CB 35.619 34.766 0.853 RESID 55 (D): N 119.621 120.783 -1.162 RESID 55 (D): HA 4.973 5.174 -0.201 RESID 55 (D): CA 54.236 54.019 0.217 RESID 55 (D): CB 40.704 41.715 -1.011 RESID 56 (V): N 114.565 118.141 -3.576 RESID 56 (V): HA 4.804 4.966 -0.162 RESID 56 (V): CA 58.672 59.381 -0.709 RESID 56 (V): CB 34.813 35.928 -1.115 RESID 57 (I): N 114.855 122.166 -7.311 RESID 57 (I): HA 4.740 5.025 -0.285 RESID 57 (I): CA 58.799 59.520 -0.721 RESID 57 (I): CB 41.197 39.777 1.420 RESID 58 (G): N 107.378 109.513 -2.135 RESID 58 (G): CA 43.036 43.398 -0.362 RESID 59 (L): N 124.061 124.888 -0.827 RESID 59 (L): HA 4.677 4.745 -0.068 RESID 59 (L): CA 52.282 53.603 -1.321 RESID 59 (L): CB 42.668 43.392 -0.724 RESID 60 (R): N 124.178 125.523 -1.345 RESID 60 (R): HA 4.799 4.578 0.221 RESID 61 (I): N 128.222 127.872 0.350 RESID 61 (I): HA 4.492 4.272 0.220 RESID 61 (I): CA 58.741 60.695 -1.954 RESID 61 (I): CB 37.622 38.265 -0.643 RESID 62 (A): N 128.005 131.918 -3.913 RESID 62 (A): HA 4.108 3.966 0.142 RESID 62 (A): CA 54.129 53.403 0.726 RESID 62 (A): CB 18.002 18.010 -0.008 RESID 63 (G): CA 44.912 45.575 -0.663 RESID 64 (G): N 107.906 108.440 -0.534 RESID 64 (G): CA 44.751 46.328 -1.577 RESID 65 (A): N 125.759 123.496 2.263 RESID 65 (A): HA 4.394 4.717 -0.323 RESID 65 (A): CA 51.764 51.301 0.463 RESID 65 (A): CB 19.458 21.052 -1.594 RESID 66 (I): N 118.136 119.589 -1.453 RESID 66 (I): HA 4.705 4.959 -0.254 RESID 66 (I): CA 59.670 59.408 0.262 RESID 66 (I): CB 40.415 42.180 -1.765 RESID 67 (L): N 127.715 127.052 0.663 RESID 67 (L): HA 4.728 4.977 -0.249 RESID 67 (L): CA 53.331 53.173 0.158 RESID 67 (L): CB 44.102 45.017 -0.915 RESID 68 (W): N 129.332 128.566 0.766 RESID 68 (W): HA 5.672 5.425 0.247 RESID 68 (W): CA 54.812 55.796 -0.984 RESID 68 (W): CB 29.742 30.817 -1.075 RESID 69 (A): N 124.233 124.689 -0.456 RESID 69 (A): HA 5.243 5.064 0.179 RESID 69 (A): CA 49.203 51.113 -1.910 RESID 69 (A): CB 22.138 23.497 -1.359 RESID 70 (T): N 111.459 110.933 0.526 RESID 70 (T): HA 5.152 4.897 0.255 RESID 70 (T): CA 60.495 60.290 0.205 RESID 70 (T): CB 67.570 69.049 -1.479 RESID 71 (P): HA 4.165 4.518 -0.353 RESID 71 (P): CA 64.390 64.854 -0.464 RESID 72 (D): N 112.234 116.453 -4.219 RESID 72 (D): HA 4.505 4.816 -0.311 RESID 72 (D): CA 52.827 54.505 -1.678 RESID 73 (H): N 125.389 119.976 5.413 RESID 73 (H): HA 3.796 4.493 -0.697 RESID 73 (H): CA 58.310 56.640 1.670 RESID 73 (H): CB 32.385 30.482 1.903 RESID 74 (K): N 127.412 125.623 1.789 RESID 74 (K): HA 4.661 4.688 -0.027 RESID 74 (K): CA 56.845 56.438 0.407 RESID 75 (V): N 125.726 125.760 -0.034 RESID 75 (V): HA 4.754 4.638 0.116 RESID 75 (V): CA 60.739 61.945 -1.206 RESID 75 (V): CB 35.276 31.419 3.857 RESID 76 (L): N 129.759 130.625 -0.866 RESID 76 (L): HA 3.514 3.890 -0.376 RESID 76 (L): CA 55.222 56.202 -0.980 RESID 76 (L): CB 39.052 41.866 -2.814 RESID 77 (T): N 116.138 117.487 -1.349 RESID 77 (T): HA 5.295 4.789 0.506 RESID 77 (T): CA 59.543 59.931 -0.388 RESID 78 (E): N 119.986 119.602 0.384 RESID 78 (E): HA 3.558 3.859 -0.301 RESID 78 (E): CA 57.551 58.466 -0.915 RESID 78 (E): CB 28.385 28.579 -0.194 RESID 79 (Y): N 117.251 118.487 -1.236 RESID 79 (Y): HA 4.749 4.575 0.174 RESID 79 (Y): CA 55.553 58.074 -2.521 RESID 79 (Y): CB 37.935 39.109 -1.174 RESID 80 (G): N 106.884 107.377 -0.493 RESID 80 (G): CA 42.757 44.122 -1.365 RESID 81 (W): N 125.593 122.821 2.772 RESID 81 (W): HA 4.884 4.919 -0.035 RESID 81 (W): CA 57.790 57.951 -0.161 RESID 81 (W): CB 29.255 30.141 -0.886 RESID 82 (R): N 124.625 123.033 1.592 RESID 82 (R): HA 4.773 5.040 -0.267 RESID 82 (R): CA 53.895 54.047 -0.152 RESID 83 (A): N 125.891 127.260 -1.369 RESID 83 (A): HA 4.293 4.377 -0.084 RESID 83 (A): CA 51.686 52.637 -0.951 RESID 84 (A): N 125.790 126.279 -0.489 RESID 84 (A): HA 3.930 4.006 -0.076 RESID 84 (A): CB 17.269 18.500 -1.231 RESID 85 (G): N 102.306 104.969 -2.663 RESID 86 (E): N 117.564 118.181 -0.617 RESID 86 (E): HA 4.414 4.467 -0.053 RESID 86 (E): CA 55.233 56.655 -1.422 RESID 86 (E): CB 30.231 30.197 0.034 RESID 87 (L): N 119.746 121.764 -2.018 RESID 87 (L): HA 4.417 4.561 -0.144 RESID 87 (L): CA 54.274 54.393 -0.119 RESID 87 (L): CB 41.471 42.820 -1.349 RESID 88 (R): N 120.899 121.985 -1.086 RESID 88 (R): HA 4.627 4.960 -0.333 RESID 88 (R): CA 52.594 53.899 -1.305 RESID 89 (K): N 119.795 124.160 -4.365 RESID 89 (K): HA 3.669 4.185 -0.516 RESID 89 (K): CA 57.770 56.273 1.497 RESID 90 (G): N 115.070 109.520 5.550 RESID 90 (G): CA 44.499 45.488 -0.989 RESID 91 (D): N 121.652 121.670 -0.018 RESID 91 (D): HA 4.716 4.740 -0.024 RESID 91 (D): CA 55.866 54.300 1.566 RESID 92 (R): N 117.826 122.739 -4.913 RESID 92 (R): HA 5.241 5.103 0.138 RESID 92 (R): CA 54.976 55.636 -0.660 RESID 92 (R): CB 31.655 31.975 -0.320 RESID 93 (V): N 115.034 118.356 -3.322 RESID 93 (V): HA 4.839 4.896 -0.057 RESID 93 (V): CA 58.222 59.055 -0.833 RESID 94 (A): N 126.192 124.796 1.396 RESID 94 (A): HA 4.271 3.784 0.487 RESID 94 (A): CA 50.975 51.574 -0.599 RESID 94 (A): CB 18.748 18.647 0.101 RESID 95 (V): N 115.179 116.469 -1.290 RESID 95 (V): HA 5.317 4.852 0.465 RESID 95 (V): CA 57.154 58.584 -1.430 RESID 95 (V): CB 35.186 35.547 -0.361 RESID 96 (R): N 119.288 123.375 -4.087 RESID 96 (R): HA 4.230 4.557 -0.327 RESID 96 (R): CA 53.613 55.113 -1.500 RESID 96 (R): CB 31.697 31.521 0.176 RESID 97 (D): N 131.180 125.821 5.359 RESID 97 (D): HA 4.415 4.778 -0.363 RESID 97 (D): CA 53.887 52.986 0.901 RESID 97 (D): CB 42.723 42.159 0.564 RESID 98 (V): N 126.152 125.628 0.524 RESID 98 (V): HA 3.489 3.746 -0.257 RESID 98 (V): CA 64.431 66.180 -1.749 RESID 98 (V): CB 31.047 31.372 -0.325 RESID 99 (E): N 118.883 120.864 -1.981 RESID 99 (E): HA 4.127 4.055 0.072 RESID 99 (E): CA 58.178 59.062 -0.884 RESID 99 (E): CB 29.591 29.844 -0.253 RESID 100 (T): N 106.301 107.815 -1.514 RESID 100 (T): HA 4.316 4.390 -0.074 RESID 100 (T): CA 61.407 62.092 -0.685 RESID 100 (T): CB 70.856 70.418 0.438 RESID 101 (G): N 111.204 111.929 -0.725 RESID 101 (G): CA 45.284 45.491 -0.207 RESID 102 (E): N 118.458 120.621 -2.163 RESID 102 (E): HA 4.301 4.471 -0.170 RESID 102 (E): CA 55.160 55.728 -0.568 RESID 102 (E): CB 31.769 30.984 0.785 RESID 103 (L): N 121.701 120.382 1.319 RESID 103 (L): HA 4.716 4.871 -0.155 RESID 103 (L): CA 54.930 53.751 1.179 RESID 103 (L): CB 42.346 43.033 -0.687 RESID 104 (R): N 127.157 120.534 6.623 RESID 104 (R): HA 4.403 4.924 -0.521 RESID 104 (R): CA 53.201 53.902 -0.701 RESID 104 (R): CB 32.989 33.703 -0.714 RESID 105 (Y): N 116.202 119.705 -3.503 RESID 105 (Y): HA 5.490 5.317 0.173 RESID 105 (Y): CA 56.831 57.306 -0.475 RESID 105 (Y): CB 40.116 40.871 -0.755 RESID 106 (S): N 118.250 114.998 3.252 RESID 106 (S): HA 4.807 5.045 -0.238 RESID 106 (S): CA 55.888 57.612 -1.724 RESID 106 (S): CB 66.301 66.873 -0.572 RESID 107 (V): N 122.160 121.476 0.684 RESID 107 (V): HA 4.423 4.543 -0.120 RESID 107 (V): CA 61.369 61.216 0.153 RESID 107 (V): CB 33.633 33.491 0.142 RESID 108 (I): N 123.427 125.777 -2.350 RESID 108 (I): HA 4.100 4.117 -0.017 RESID 108 (I): CA 61.321 61.664 -0.343 RESID 108 (I): CB 37.408 37.273 0.135 RESID 109 (R): N 130.207 127.642 2.565 RESID 109 (R): HA 4.254 4.334 -0.080 RESID 109 (R): CA 55.904 57.541 -1.637 RESID 110 (E): N 116.804 117.820 -1.016 RESID 110 (E): HA 4.274 4.601 -0.327 RESID 110 (E): CA 55.889 56.144 -0.255 RESID 110 (E): CB 33.186 33.491 -0.305 RESID 111 (V): N 125.709 126.716 -1.007 RESID 111 (V): HA 4.709 4.574 0.135 RESID 111 (V): CA 60.903 61.420 -0.517 RESID 111 (V): CB 31.927 33.299 -1.372 RESID 112 (L): N 132.638 128.332 4.306 RESID 112 (L): HA 4.741 4.832 -0.091 RESID 112 (L): CA 52.655 51.845 0.810 RESID 112 (L): CB 40.998 41.789 -0.791 RESID 113 (P): HA 4.532 4.614 -0.082 RESID 113 (P): CA 61.916 62.328 -0.412 RESID 113 (P): CB 32.608 32.473 0.135 RESID 114 (T): N 112.542 112.528 0.014 RESID 114 (T): HA 4.973 4.734 0.239 RESID 114 (T): CA 61.865 61.367 0.498 RESID 114 (T): CB 69.345 70.336 -0.991 RESID 115 (R): N 123.213 120.300 2.913 RESID 115 (R): HA 4.694 4.997 -0.303 RESID 115 (R): CA 54.302 54.471 -0.169 RESID 115 (R): CB 32.684 33.897 -1.213 RESID 116 (R): N 119.004 122.548 -3.544 RESID 116 (R): HA 4.879 4.532 0.347 RESID 116 (R): CA 54.554 56.395 -1.841 RESID 116 (R): CB 30.285 30.547 -0.262 RESID 117 (A): N 124.834 124.641 0.193 RESID 117 (A): HA 4.599 4.734 -0.135 RESID 117 (A): CA 50.434 50.956 -0.522 RESID 117 (A): CB 23.139 23.023 0.116 RESID 118 (R): N 120.885 119.107 1.778 RESID 118 (R): HA 3.925 4.613 -0.688 RESID 118 (R): CA 57.559 55.789 1.770 RESID 118 (R): CB 30.409 31.249 -0.840 RESID 119 (T): N 111.492 113.187 -1.695 RESID 119 (T): HA 5.309 5.398 -0.089 RESID 119 (T): CA 60.071 59.354 0.717 RESID 119 (T): CB 72.737 71.698 1.039 RESID 120 (F): N 113.949 119.920 -5.971 RESID 120 (F): HA 5.311 5.292 0.019 RESID 120 (F): CA 57.898 56.178 1.720 RESID 120 (F): CB 46.203 43.701 2.502 RESID 121 (D): N 118.841 119.421 -0.580 RESID 121 (D): HA 5.352 5.533 -0.181 RESID 121 (D): CA 55.227 53.353 1.874 RESID 121 (D): CB 47.673 44.012 3.661 RESID 122 (L): N 118.637 125.233 -6.596 RESID 122 (L): HA 4.809 4.983 -0.174 RESID 122 (L): CB 45.915 44.067 1.848 RESID 123 (E): N 118.694 124.909 -6.215 RESID 123 (E): HA 4.515 4.499 0.016 RESID 123 (E): CA 54.697 55.615 -0.918 RESID 124 (V): N 129.259 127.692 1.567 RESID 124 (V): HA 4.065 3.958 0.107 RESID 124 (V): CA 61.193 63.082 -1.889 RESID 124 (V): CB 33.607 31.427 2.180 RESID 125 (E): N 128.432 128.545 -0.113 RESID 125 (E): HA 3.672 3.957 -0.285 RESID 125 (E): CA 58.494 59.850 -1.356 RESID 125 (E): CB 30.552 29.414 1.138 RESID 126 (E): N 120.993 124.033 -3.040 RESID 126 (E): HA 3.570 4.357 -0.787 RESID 126 (E): CA 61.229 57.810 3.419 RESID 126 (E): CB 29.621 30.493 -0.872 RESID 127 (L): N 120.945 121.323 -0.378 RESID 127 (L): HA 4.205 4.365 -0.160 RESID 127 (L): CA 55.681 54.137 1.544 RESID 128 (H): HA 4.584 4.913 -0.329 RESID 128 (H): CA 54.566 55.752 -1.186 RESID 128 (H): CB 26.062 28.824 -2.762 RESID 129 (T): N 105.639 117.798 -12.159 RESID 129 (T): HA 4.899 4.612 0.287 RESID 129 (T): CA 58.380 61.052 -2.672 RESID 129 (T): CB 72.980 71.036 1.944 RESID 130 (L): N 111.598 122.918 -11.320 RESID 130 (L): HA 5.537 5.234 0.303 RESID 130 (L): CA 54.683 53.739 0.944 RESID 130 (L): CB 44.277 45.437 -1.160 RESID 131 (V): N 119.670 120.679 -1.009 RESID 131 (V): HA 4.830 4.974 -0.144 RESID 131 (V): CA 61.285 61.308 -0.023 RESID 131 (V): CB 30.272 32.933 -2.661 RESID 132 (A): N 134.824 129.424 5.400 RESID 132 (A): HA 4.931 4.919 0.012 RESID 132 (A): CA 49.999 50.663 -0.664 RESID 132 (A): CB 21.422 21.662 -0.240 RESID 133 (E): N 118.979 125.145 -6.166 RESID 133 (E): HA 3.826 4.066 -0.240 RESID 133 (E): CA 57.065 57.738 -0.673 RESID 133 (E): CB 26.406 28.331 -1.925 RESID 134 (G): N 100.017 104.398 -4.381 RESID 134 (G): CA 45.352 46.252 -0.900 RESID 135 (V): N 122.381 119.750 2.631 RESID 135 (V): HA 4.560 4.675 -0.115 RESID 135 (V): CA 60.885 60.362 0.523 RESID 135 (V): CB 32.542 35.207 -2.665 RESID 136 (V): N 126.302 126.054 0.248 RESID 136 (V): HA 4.254 4.758 -0.504 RESID 136 (V): CA 63.608 61.541 2.067 RESID 136 (V): CB 30.519 32.784 -2.265 RESID 137 (V): N 118.757 120.785 -2.028 RESID 137 (V): HA 5.743 5.197 0.546 RESID 137 (V): CA 58.252 59.754 -1.502 RESID 137 (V): CB 36.378 35.944 0.434 RESID 138 (H): N 120.902 123.638 -2.736 RESID 138 (H): HA 4.434 4.492 -0.058 RESID 138 (H): CA 56.439 56.947 -0.508 RESID 138 (H): CB 30.583 30.123 0.460 N HA C CA CB H RESID 2 (L): 9999.999 0.034 9999.999 -0.220 0.719 9999.999 RESID 3 (A): 9999.999 0.034 9999.999 0.416 1.971 9999.999 RESID 4 (E): 9999.999 -0.104 9999.999 -1.328 2.346 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -0.997 9999.999 9999.999 RESID 6 (T): 9999.999 0.075 9999.999 1.433 -0.476 9999.999 RESID 7 (R): 9999.999 0.142 9999.999 -0.244 9999.999 9999.999 RESID 8 (I): 9999.999 -0.274 9999.999 -0.862 1.751 9999.999 RESID 9 (F): 9999.999 0.046 9999.999 -2.121 0.498 9999.999 RESID 10 (D): 9999.999 0.630 9999.999 -0.783 0.024 9999.999 RESID 11 (P): 9999.999 -0.443 9999.999 -2.279 -1.224 9999.999 RESID 12 (V): 9999.999 -0.088 9999.999 -0.977 9999.999 9999.999 RESID 13 (T): 9999.999 -0.071 9999.999 -2.650 -0.231 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.248 9999.999 9999.999 RESID 15 (T): 9999.999 -0.552 9999.999 0.058 -1.580 9999.999 RESID 16 (T): 9999.999 0.067 9999.999 -0.128 -0.168 9999.999 RESID 17 (H): 9999.999 -0.492 9999.999 -0.354 2.982 9999.999 RESID 18 (R): 9999.999 0.240 9999.999 -0.628 -1.970 9999.999 RESID 19 (I): 9999.999 -0.165 9999.999 1.966 0.182 9999.999 RESID 20 (E): 9999.999 -0.754 9999.999 -0.824 0.202 9999.999 RESID 21 (D): 9999.999 0.086 9999.999 -0.725 -0.870 9999.999 RESID 22 (V): 9999.999 -0.360 9999.999 -0.614 -0.231 9999.999 RESID 23 (V): 9999.999 0.145 9999.999 -0.060 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.163 9999.999 9999.999 RESID 26 (R): 9999.999 -1.922 9999.999 -1.373 -1.209 9999.999 RESID 27 (K): 9999.999 -0.263 9999.999 9999.999 0.282 9999.999 RESID 28 (P): 9999.999 0.273 9999.999 -1.129 -2.650 9999.999 RESID 29 (I): 9999.999 -0.721 9999.999 1.741 -2.187 9999.999 RESID 30 (H): 9999.999 -0.079 9999.999 1.512 -2.862 9999.999 RESID 31 (V): 9999.999 0.399 9999.999 -1.473 -1.835 9999.999 RESID 32 (V): 9999.999 -0.232 9999.999 0.231 9999.999 9999.999 RESID 33 (A): 9999.999 -0.717 9999.999 -0.408 0.823 9999.999 RESID 34 (A): 9999.999 -0.332 9999.999 -0.881 9999.999 9999.999 RESID 35 (A): 9999.999 -0.089 9999.999 0.336 -1.020 9999.999 RESID 36 (K): 9999.999 0.105 9999.999 0.147 9999.999 9999.999 RESID 37 (D): 9999.999 -0.184 9999.999 -1.657 -1.819 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.210 9999.999 9999.999 RESID 39 (T): 9999.999 -0.123 9999.999 -0.166 -0.537 9999.999 RESID 40 (L): 9999.999 0.042 9999.999 -0.312 -1.475 9999.999 RESID 41 (H): 9999.999 -0.386 9999.999 -0.063 2.016 9999.999 RESID 42 (A): 9999.999 1.021 9999.999 -1.211 -0.673 9999.999 RESID 43 (R): 9999.999 0.285 9999.999 -2.008 1.997 9999.999 RESID 44 (P): 9999.999 0.320 9999.999 -0.384 0.364 9999.999 RESID 45 (V): 9999.999 0.175 9999.999 0.049 -0.248 9999.999 RESID 46 (V): 9999.999 -0.164 9999.999 -1.252 -0.124 9999.999 RESID 47 (S): 9999.999 -0.568 9999.999 0.381 -0.521 9999.999 RESID 48 (W): 9999.999 -0.833 9999.999 2.706 1.384 9999.999 RESID 49 (F): 9999.999 0.023 9999.999 -0.518 -2.338 9999.999 RESID 50 (D): 9999.999 -0.484 9999.999 0.206 -2.210 9999.999 RESID 51 (Q): 9999.999 0.332 9999.999 -0.043 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.594 9999.999 9999.999 RESID 53 (T): 9999.999 -0.095 9999.999 -0.445 -1.575 9999.999 RESID 54 (R): 9999.999 -0.193 9999.999 -0.418 0.853 9999.999 RESID 55 (D): 9999.999 -0.201 9999.999 0.217 -1.011 9999.999 RESID 56 (V): 9999.999 -0.162 9999.999 -0.709 -1.115 9999.999 RESID 57 (I): 9999.999 -0.285 9999.999 -0.721 1.420 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.362 9999.999 9999.999 RESID 59 (L): 9999.999 -0.068 9999.999 -1.321 -0.724 9999.999 RESID 60 (R): 9999.999 0.221 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.220 9999.999 -1.954 -0.643 9999.999 RESID 62 (A): 9999.999 0.142 9999.999 0.726 -0.008 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.663 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.577 9999.999 9999.999 RESID 65 (A): 9999.999 -0.323 9999.999 0.463 -1.594 9999.999 RESID 66 (I): 9999.999 -0.254 9999.999 0.262 -1.765 9999.999 RESID 67 (L): 9999.999 -0.249 9999.999 0.158 -0.915 9999.999 RESID 68 (W): 9999.999 0.247 9999.999 -0.984 -1.075 9999.999 RESID 69 (A): 9999.999 0.179 9999.999 -1.910 -1.359 9999.999 RESID 70 (T): 9999.999 0.255 9999.999 0.205 -1.479 9999.999 RESID 71 (P): 9999.999 -0.353 9999.999 -0.464 9999.999 9999.999 RESID 72 (D): 9999.999 -0.311 9999.999 -1.678 9999.999 9999.999 RESID 73 (H): 9999.999 -0.697 9999.999 1.670 1.903 9999.999 RESID 74 (K): 9999.999 -0.027 9999.999 0.407 9999.999 9999.999 RESID 75 (V): 9999.999 0.116 9999.999 -1.206 3.857 9999.999 RESID 76 (L): 9999.999 -0.376 9999.999 -0.980 -2.814 9999.999 RESID 77 (T): 9999.999 0.506 9999.999 -0.388 9999.999 9999.999 RESID 78 (E): 9999.999 -0.301 9999.999 -0.915 -0.194 9999.999 RESID 79 (Y): 9999.999 0.174 9999.999 -2.521 -1.174 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.365 9999.999 9999.999 RESID 81 (W): 9999.999 -0.035 9999.999 -0.161 -0.886 9999.999 RESID 82 (R): 9999.999 -0.267 9999.999 -0.152 9999.999 9999.999 RESID 83 (A): 9999.999 -0.084 9999.999 -0.951 9999.999 9999.999 RESID 84 (A): 9999.999 -0.076 9999.999 9999.999 -1.231 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.053 9999.999 -1.422 0.034 9999.999 RESID 87 (L): 9999.999 -0.144 9999.999 -0.119 -1.349 9999.999 RESID 88 (R): 9999.999 -0.333 9999.999 -1.305 9999.999 9999.999 RESID 89 (K): 9999.999 -0.516 9999.999 1.497 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.989 9999.999 9999.999 RESID 91 (D): 9999.999 -0.024 9999.999 1.566 9999.999 9999.999 RESID 92 (R): 9999.999 0.138 9999.999 -0.660 -0.320 9999.999 RESID 93 (V): 9999.999 -0.057 9999.999 -0.833 9999.999 9999.999 RESID 94 (A): 9999.999 0.487 9999.999 -0.599 0.101 9999.999 RESID 95 (V): 9999.999 0.465 9999.999 -1.430 -0.361 9999.999 RESID 96 (R): 9999.999 -0.327 9999.999 -1.500 0.176 9999.999 RESID 97 (D): 9999.999 -0.363 9999.999 0.901 0.564 9999.999 RESID 98 (V): 9999.999 -0.257 9999.999 -1.749 -0.325 9999.999 RESID 99 (E): 9999.999 0.072 9999.999 -0.884 -0.253 9999.999 RESID 100 (T): 9999.999 -0.074 9999.999 -0.685 0.438 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.207 9999.999 9999.999 RESID 102 (E): 9999.999 -0.170 9999.999 -0.568 0.785 9999.999 RESID 103 (L): 9999.999 -0.155 9999.999 1.179 -0.687 9999.999 RESID 104 (R): 9999.999 -0.521 9999.999 -0.701 -0.714 9999.999 RESID 105 (Y): 9999.999 0.173 9999.999 -0.475 -0.755 9999.999 RESID 106 (S): 9999.999 -0.238 9999.999 -1.724 -0.572 9999.999 RESID 107 (V): 9999.999 -0.120 9999.999 0.153 0.142 9999.999 RESID 108 (I): 9999.999 -0.017 9999.999 -0.343 0.135 9999.999 RESID 109 (R): 9999.999 -0.080 9999.999 -1.637 9999.999 9999.999 RESID 110 (E): 9999.999 -0.327 9999.999 -0.255 -0.305 9999.999 RESID 111 (V): 9999.999 0.135 9999.999 -0.517 -1.372 9999.999 RESID 112 (L): 9999.999 -0.091 9999.999 0.810 -0.791 9999.999 RESID 113 (P): 9999.999 -0.082 9999.999 -0.412 0.135 9999.999 RESID 114 (T): 9999.999 0.239 9999.999 0.498 -0.991 9999.999 RESID 115 (R): 9999.999 -0.303 9999.999 -0.169 -1.213 9999.999 RESID 116 (R): 9999.999 0.347 9999.999 -1.841 -0.262 9999.999 RESID 117 (A): 9999.999 -0.135 9999.999 -0.522 0.116 9999.999 RESID 118 (R): 9999.999 -0.688 9999.999 1.770 -0.840 9999.999 RESID 119 (T): 9999.999 -0.089 9999.999 0.717 1.039 9999.999 RESID 120 (F): 9999.999 0.019 9999.999 1.720 2.502 9999.999 RESID 121 (D): 9999.999 -0.181 9999.999 1.874 3.661 9999.999 RESID 122 (L): 9999.999 -0.174 9999.999 9999.999 1.848 9999.999 RESID 123 (E): 9999.999 0.016 9999.999 -0.918 9999.999 9999.999 RESID 124 (V): 9999.999 0.107 9999.999 -1.889 2.180 9999.999 RESID 125 (E): 9999.999 -0.285 9999.999 -1.356 1.138 9999.999 RESID 126 (E): 9999.999 -0.787 9999.999 3.419 -0.872 9999.999 RESID 127 (L): 9999.999 -0.160 9999.999 1.544 9999.999 9999.999 RESID 128 (H): 9999.999 -0.329 9999.999 -1.186 -2.762 9999.999 RESID 129 (T): 9999.999 0.287 9999.999 -2.672 1.944 9999.999 RESID 130 (L): 9999.999 0.303 9999.999 0.944 -1.160 9999.999 RESID 131 (V): 9999.999 -0.144 9999.999 -0.023 -2.661 9999.999 RESID 132 (A): 9999.999 0.012 9999.999 -0.664 -0.240 9999.999 RESID 133 (E): 9999.999 -0.240 9999.999 -0.673 -1.925 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.900 9999.999 9999.999 RESID 135 (V): 9999.999 -0.115 9999.999 0.523 -2.665 9999.999 RESID 136 (V): 9999.999 -0.504 9999.999 2.067 -2.265 9999.999 RESID 137 (V): 9999.999 0.546 9999.999 -1.502 0.434 9999.999 RESID 138 (H): 9999.999 -0.058 9999.999 -0.508 0.460 9999.999 RMS(OBS, PRED) for N (n=130): 3.58867 ppm Std.dev. of prediction error for HA: 0.374603 ppm Average of prediction error for HA: 0.10145 (> 3*0.374603/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.388187 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.10536 ppm Average of prediction error for CA: 0.382424 (> 3*1.10536/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.17013 ppm RMS(OBS, PRED) for CB (n=102): 1.45369 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 16: Atom Original SPARTA Difference RESID 2 (L): N 122.945 123.007 -0.062 RESID 2 (L): HA 5.005 4.889 0.116 RESID 2 (L): CA 53.355 53.581 -0.226 RESID 2 (L): CB 43.858 43.450 0.408 RESID 3 (A): N 121.232 127.267 -6.035 RESID 3 (A): HA 4.730 4.633 0.097 RESID 3 (A): CA 52.302 51.914 0.388 RESID 3 (A): CB 21.769 19.390 2.379 RESID 4 (E): N 121.283 121.327 -0.044 RESID 4 (E): HA 4.074 3.926 0.148 RESID 4 (E): CA 57.136 58.318 -1.182 RESID 4 (E): CB 31.847 29.452 2.395 RESID 5 (G): N 119.858 115.274 4.584 RESID 5 (G): CA 44.157 45.154 -0.997 RESID 6 (T): N 117.099 116.859 0.240 RESID 6 (T): HA 4.301 4.195 0.106 RESID 6 (T): CA 65.228 63.800 1.428 RESID 6 (T): CB 68.654 69.217 -0.563 RESID 7 (R): N 130.107 127.521 2.586 RESID 7 (R): HA 4.878 4.867 0.011 RESID 7 (R): CA 55.868 55.987 -0.119 RESID 8 (I): N 123.872 125.531 -1.659 RESID 8 (I): HA 4.531 4.757 -0.226 RESID 8 (I): CA 59.240 60.116 -0.876 RESID 8 (I): CB 40.450 38.668 1.782 RESID 9 (F): N 129.317 129.452 -0.135 RESID 9 (F): HA 4.832 4.826 0.006 RESID 9 (F): CA 56.960 59.134 -2.174 RESID 9 (F): CB 40.542 40.030 0.512 RESID 10 (D): N 128.073 126.788 1.285 RESID 10 (D): HA 5.529 4.935 0.594 RESID 10 (D): CA 49.160 49.586 -0.426 RESID 10 (D): CB 43.037 41.800 1.237 RESID 11 (P): HA 3.974 4.463 -0.489 RESID 11 (P): CA 62.348 64.985 -2.637 RESID 11 (P): CB 30.977 32.085 -1.108 RESID 12 (V): N 124.105 116.348 7.757 RESID 12 (V): HA 3.591 3.654 -0.063 RESID 12 (V): CA 64.849 65.819 -0.970 RESID 13 (T): N 107.133 109.021 -1.888 RESID 13 (T): HA 4.228 4.325 -0.097 RESID 13 (T): CA 60.944 62.756 -1.812 RESID 13 (T): CB 69.447 70.510 -1.063 RESID 14 (G): N 112.897 112.412 0.485 RESID 14 (G): CA 45.650 45.853 -0.203 RESID 15 (T): N 117.286 115.951 1.335 RESID 15 (T): HA 4.276 4.711 -0.435 RESID 15 (T): CA 61.382 61.171 0.211 RESID 15 (T): CB 70.037 71.340 -1.303 RESID 16 (T): N 120.518 119.350 1.168 RESID 16 (T): HA 4.911 4.651 0.260 RESID 16 (T): CA 62.321 62.270 0.051 RESID 16 (T): CB 69.184 69.255 -0.071 RESID 17 (H): N 127.011 126.164 0.847 RESID 17 (H): HA 4.586 5.052 -0.466 RESID 17 (H): CA 54.406 54.858 -0.452 RESID 17 (H): CB 35.299 32.235 3.064 RESID 18 (R): N 120.890 121.571 -0.681 RESID 18 (R): HA 4.679 4.473 0.206 RESID 18 (R): CA 54.802 54.925 -0.123 RESID 18 (R): CB 29.657 31.790 -2.133 RESID 19 (I): N 125.005 126.312 -1.307 RESID 19 (I): HA 3.696 3.849 -0.153 RESID 19 (I): CA 66.021 64.035 1.986 RESID 19 (I): CB 37.936 37.738 0.198 RESID 20 (E): N 123.813 119.565 4.248 RESID 20 (E): HA 2.787 3.980 -1.193 RESID 20 (E): CA 57.675 59.011 -1.336 RESID 20 (E): CB 28.945 29.051 -0.106 RESID 21 (D): N 123.330 120.802 2.528 RESID 21 (D): HA 4.489 4.399 0.090 RESID 21 (D): CA 55.734 56.634 -0.900 RESID 21 (D): CB 40.038 41.027 -0.989 RESID 22 (V): N 121.407 119.491 1.916 RESID 22 (V): HA 3.303 3.609 -0.306 RESID 22 (V): CA 65.768 66.358 -0.590 RESID 22 (V): CB 31.327 31.509 -0.182 RESID 23 (V): N 116.800 120.735 -3.935 RESID 23 (V): HA 3.928 3.610 0.318 RESID 23 (V): CA 66.310 66.271 0.039 RESID 24 (G): N 120.577 108.320 12.257 RESID 25 (G): N 103.034 108.554 -5.520 RESID 25 (G): CA 43.755 44.959 -1.204 RESID 26 (R): N 122.306 115.335 6.971 RESID 26 (R): HA 1.544 3.915 -2.371 RESID 26 (R): CA 55.119 56.898 -1.779 RESID 26 (R): CB 26.620 28.329 -1.709 RESID 27 (K): N 115.887 119.724 -3.837 RESID 27 (K): HA 4.168 4.560 -0.392 RESID 27 (K): CB 33.503 33.057 0.446 RESID 28 (P): HA 5.145 4.747 0.398 RESID 28 (P): CA 61.507 62.936 -1.429 RESID 28 (P): CB 27.787 31.342 -3.555 RESID 29 (I): N 116.657 117.797 -1.140 RESID 29 (I): HA 4.443 5.174 -0.731 RESID 29 (I): CA 60.723 58.872 1.851 RESID 29 (I): CB 38.563 40.897 -2.334 RESID 30 (H): N 118.274 118.095 0.179 RESID 30 (H): HA 5.152 5.272 -0.120 RESID 30 (H): CA 55.902 54.311 1.591 RESID 30 (H): CB 30.925 33.797 -2.872 RESID 31 (V): N 107.262 115.437 -8.175 RESID 31 (V): HA 5.212 4.803 0.409 RESID 31 (V): CA 57.692 59.159 -1.467 RESID 31 (V): CB 34.153 35.974 -1.821 RESID 32 (V): N 119.900 122.982 -3.082 RESID 32 (V): HA 4.246 4.450 -0.204 RESID 32 (V): CA 62.504 62.695 -0.191 RESID 33 (A): N 128.967 129.997 -1.030 RESID 33 (A): HA 4.522 5.337 -0.815 RESID 33 (A): CA 49.594 50.023 -0.429 RESID 33 (A): CB 23.635 21.794 1.841 RESID 34 (A): N 121.236 123.566 -2.330 RESID 34 (A): HA 5.207 5.568 -0.361 RESID 34 (A): CA 49.704 50.082 -0.378 RESID 35 (A): N 125.943 123.098 2.845 RESID 35 (A): HA 4.633 4.719 -0.086 RESID 35 (A): CA 50.168 49.881 0.287 RESID 35 (A): CB 20.121 21.519 -1.398 RESID 36 (K): N 121.159 117.616 3.543 RESID 36 (K): HA 4.272 4.112 0.160 RESID 36 (K): CA 58.723 58.581 0.142 RESID 37 (D): N 115.815 117.391 -1.576 RESID 37 (D): HA 4.526 4.695 -0.169 RESID 37 (D): CA 52.534 54.183 -1.649 RESID 37 (D): CB 39.654 41.426 -1.772 RESID 38 (G): N 107.649 107.714 -0.065 RESID 38 (G): CA 45.025 45.217 -0.192 RESID 39 (T): N 110.428 113.337 -2.909 RESID 39 (T): HA 4.265 4.515 -0.250 RESID 39 (T): CA 60.883 61.102 -0.219 RESID 39 (T): CB 70.144 71.255 -1.111 RESID 40 (L): N 120.829 123.938 -3.109 RESID 40 (L): HA 5.312 5.260 0.052 RESID 40 (L): CA 53.146 53.604 -0.458 RESID 40 (L): CB 41.870 42.989 -1.119 RESID 41 (H): N 120.175 124.408 -4.233 RESID 41 (H): HA 4.622 5.278 -0.656 RESID 41 (H): CA 54.675 54.318 0.357 RESID 41 (H): CB 35.374 33.335 2.039 RESID 42 (A): N 125.084 128.507 -3.423 RESID 42 (A): HA 5.530 4.466 1.064 RESID 42 (A): CA 50.934 52.335 -1.401 RESID 42 (A): CB 18.920 19.588 -0.668 RESID 43 (R): N 124.440 121.458 2.982 RESID 43 (R): HA 5.177 4.788 0.389 RESID 43 (R): CA 50.736 52.719 -1.983 RESID 43 (R): CB 35.105 33.265 1.840 RESID 44 (P): HA 4.506 4.158 0.348 RESID 44 (P): CA 61.661 61.893 -0.232 RESID 44 (P): CB 32.437 31.984 0.453 RESID 45 (V): N 119.113 121.151 -2.038 RESID 45 (V): HA 4.195 3.736 0.459 RESID 45 (V): CA 61.770 61.753 0.017 RESID 45 (V): CB 32.099 30.864 1.235 RESID 46 (V): N 114.811 128.350 -13.539 RESID 46 (V): HA 4.117 4.041 0.076 RESID 46 (V): CA 59.689 62.854 -3.165 RESID 46 (V): CB 33.207 32.692 0.515 RESID 47 (S): N 113.271 113.383 -0.112 RESID 47 (S): HA 3.992 4.848 -0.856 RESID 47 (S): CA 56.916 56.715 0.201 RESID 47 (S): CB 65.285 65.057 0.228 RESID 48 (W): N 120.998 127.750 -6.752 RESID 48 (W): HA 4.518 5.525 -1.007 RESID 48 (W): CA 58.275 56.005 2.270 RESID 48 (W): CB 32.474 29.758 2.716 RESID 49 (F): N 120.098 124.514 -4.416 RESID 49 (F): HA 5.159 4.939 0.220 RESID 49 (F): CA 55.741 57.133 -1.392 RESID 49 (F): CB 40.992 40.374 0.618 RESID 50 (D): N 127.259 124.560 2.699 RESID 50 (D): HA 4.829 5.428 -0.599 RESID 50 (D): CA 53.464 52.765 0.699 RESID 50 (D): CB 40.713 44.765 -4.052 RESID 51 (Q): N 123.758 123.007 0.751 RESID 51 (Q): HA 4.902 4.365 0.537 RESID 51 (Q): CA 55.613 56.449 -0.836 RESID 52 (G): N 108.682 104.928 3.754 RESID 52 (G): CA 44.063 44.533 -0.470 RESID 53 (T): N 118.925 113.744 5.181 RESID 53 (T): HA 4.734 4.050 0.684 RESID 53 (T): CA 62.734 62.439 0.295 RESID 53 (T): CB 67.881 67.593 0.288 RESID 54 (R): N 125.981 124.505 1.476 RESID 54 (R): HA 4.677 4.768 -0.091 RESID 54 (R): CA 53.580 54.640 -1.060 RESID 54 (R): CB 35.619 34.313 1.306 RESID 55 (D): N 119.621 121.893 -2.272 RESID 55 (D): HA 4.973 5.339 -0.366 RESID 55 (D): CA 54.236 54.319 -0.083 RESID 55 (D): CB 40.704 41.602 -0.898 RESID 56 (V): N 114.565 119.286 -4.721 RESID 56 (V): HA 4.804 4.994 -0.190 RESID 56 (V): CA 58.672 59.341 -0.669 RESID 56 (V): CB 34.813 35.897 -1.084 RESID 57 (I): N 114.855 120.565 -5.710 RESID 57 (I): HA 4.740 5.115 -0.375 RESID 57 (I): CA 58.799 59.465 -0.666 RESID 57 (I): CB 41.197 40.075 1.122 RESID 58 (G): N 107.378 109.525 -2.147 RESID 58 (G): CA 43.036 43.674 -0.638 RESID 59 (L): N 124.061 125.884 -1.823 RESID 59 (L): HA 4.677 4.778 -0.101 RESID 59 (L): CA 52.282 53.715 -1.433 RESID 59 (L): CB 42.668 42.838 -0.170 RESID 60 (R): N 124.178 125.226 -1.048 RESID 60 (R): HA 4.799 4.572 0.227 RESID 61 (I): N 128.222 127.745 0.477 RESID 61 (I): HA 4.492 4.219 0.273 RESID 61 (I): CA 58.741 60.786 -2.045 RESID 61 (I): CB 37.622 38.148 -0.526 RESID 62 (A): N 128.005 131.785 -3.780 RESID 62 (A): HA 4.108 3.953 0.155 RESID 62 (A): CA 54.129 53.318 0.811 RESID 62 (A): CB 18.002 18.024 -0.022 RESID 63 (G): CA 44.912 45.603 -0.691 RESID 64 (G): N 107.906 108.590 -0.684 RESID 64 (G): CA 44.751 45.996 -1.245 RESID 65 (A): N 125.759 124.097 1.662 RESID 65 (A): HA 4.394 4.547 -0.153 RESID 65 (A): CA 51.764 51.513 0.251 RESID 65 (A): CB 19.458 20.434 -0.976 RESID 66 (I): N 118.136 120.364 -2.228 RESID 66 (I): HA 4.705 5.019 -0.314 RESID 66 (I): CA 59.670 59.184 0.486 RESID 66 (I): CB 40.415 40.735 -0.320 RESID 67 (L): N 127.715 129.808 -2.093 RESID 67 (L): HA 4.728 5.430 -0.702 RESID 67 (L): CA 53.331 53.025 0.306 RESID 67 (L): CB 44.102 44.709 -0.607 RESID 68 (W): N 129.332 128.823 0.509 RESID 68 (W): HA 5.672 5.284 0.388 RESID 68 (W): CA 54.812 56.130 -1.318 RESID 68 (W): CB 29.742 31.152 -1.410 RESID 69 (A): N 124.233 124.022 0.211 RESID 69 (A): HA 5.243 4.994 0.249 RESID 69 (A): CA 49.203 51.314 -2.111 RESID 69 (A): CB 22.138 23.264 -1.126 RESID 70 (T): N 111.459 110.744 0.715 RESID 70 (T): HA 5.152 4.932 0.220 RESID 70 (T): CA 60.495 60.240 0.255 RESID 70 (T): CB 67.570 69.033 -1.463 RESID 71 (P): HA 4.165 4.561 -0.396 RESID 71 (P): CA 64.390 64.850 -0.460 RESID 72 (D): N 112.234 116.199 -3.965 RESID 72 (D): HA 4.505 4.661 -0.156 RESID 72 (D): CA 52.827 54.089 -1.262 RESID 73 (H): N 125.389 121.342 4.047 RESID 73 (H): HA 3.796 4.670 -0.874 RESID 73 (H): CA 58.310 57.130 1.180 RESID 73 (H): CB 32.385 30.891 1.494 RESID 74 (K): N 127.412 124.329 3.083 RESID 74 (K): HA 4.661 4.646 0.015 RESID 74 (K): CA 56.845 56.245 0.600 RESID 75 (V): N 125.726 125.582 0.144 RESID 75 (V): HA 4.754 4.596 0.158 RESID 75 (V): CA 60.739 61.920 -1.181 RESID 75 (V): CB 35.276 31.391 3.885 RESID 76 (L): N 129.759 130.794 -1.035 RESID 76 (L): HA 3.514 3.952 -0.438 RESID 76 (L): CA 55.222 56.122 -0.900 RESID 76 (L): CB 39.052 42.122 -3.070 RESID 77 (T): N 116.138 121.759 -5.621 RESID 77 (T): HA 5.295 4.802 0.493 RESID 77 (T): CA 59.543 61.244 -1.701 RESID 78 (E): N 119.986 122.830 -2.844 RESID 78 (E): HA 3.558 3.975 -0.417 RESID 78 (E): CA 57.551 58.734 -1.183 RESID 78 (E): CB 28.385 28.965 -0.580 RESID 79 (Y): N 117.251 120.521 -3.270 RESID 79 (Y): HA 4.749 4.637 0.112 RESID 79 (Y): CA 55.553 57.770 -2.217 RESID 79 (Y): CB 37.935 38.732 -0.797 RESID 80 (G): N 106.884 107.661 -0.777 RESID 80 (G): CA 42.757 44.079 -1.322 RESID 81 (W): N 125.593 122.660 2.933 RESID 81 (W): HA 4.884 4.781 0.103 RESID 81 (W): CA 57.790 58.580 -0.790 RESID 81 (W): CB 29.255 29.714 -0.459 RESID 82 (R): N 124.625 124.745 -0.120 RESID 82 (R): HA 4.773 5.082 -0.309 RESID 82 (R): CA 53.895 54.460 -0.565 RESID 83 (A): N 125.891 128.629 -2.738 RESID 83 (A): HA 4.293 4.546 -0.253 RESID 83 (A): CA 51.686 52.644 -0.958 RESID 84 (A): N 125.790 126.242 -0.452 RESID 84 (A): HA 3.930 4.017 -0.087 RESID 84 (A): CB 17.269 18.534 -1.265 RESID 85 (G): N 102.306 105.254 -2.948 RESID 86 (E): N 117.564 118.153 -0.589 RESID 86 (E): HA 4.414 4.414 0.000 RESID 86 (E): CA 55.233 56.586 -1.353 RESID 86 (E): CB 30.231 30.172 0.059 RESID 87 (L): N 119.746 121.684 -1.938 RESID 87 (L): HA 4.417 4.477 -0.060 RESID 87 (L): CA 54.274 54.516 -0.242 RESID 87 (L): CB 41.471 42.812 -1.341 RESID 88 (R): N 120.899 121.136 -0.237 RESID 88 (R): HA 4.627 4.873 -0.246 RESID 88 (R): CA 52.594 53.652 -1.058 RESID 89 (K): N 119.795 122.508 -2.713 RESID 89 (K): HA 3.669 4.208 -0.539 RESID 89 (K): CA 57.770 56.212 1.558 RESID 90 (G): N 115.070 109.613 5.457 RESID 90 (G): CA 44.499 45.502 -1.003 RESID 91 (D): N 121.652 121.100 0.552 RESID 91 (D): HA 4.716 4.765 -0.049 RESID 91 (D): CA 55.866 53.891 1.975 RESID 92 (R): N 117.826 122.454 -4.628 RESID 92 (R): HA 5.241 5.068 0.173 RESID 92 (R): CA 54.976 55.459 -0.483 RESID 92 (R): CB 31.655 32.140 -0.485 RESID 93 (V): N 115.034 118.348 -3.314 RESID 93 (V): HA 4.839 4.900 -0.061 RESID 93 (V): CA 58.222 59.000 -0.778 RESID 94 (A): N 126.192 124.647 1.545 RESID 94 (A): HA 4.271 3.741 0.530 RESID 94 (A): CA 50.975 51.467 -0.492 RESID 94 (A): CB 18.748 18.533 0.215 RESID 95 (V): N 115.179 116.452 -1.273 RESID 95 (V): HA 5.317 4.823 0.494 RESID 95 (V): CA 57.154 58.554 -1.400 RESID 95 (V): CB 35.186 35.578 -0.392 RESID 96 (R): N 119.288 123.448 -4.160 RESID 96 (R): HA 4.230 4.557 -0.327 RESID 96 (R): CA 53.613 55.294 -1.681 RESID 96 (R): CB 31.697 31.273 0.424 RESID 97 (D): N 131.180 125.797 5.383 RESID 97 (D): HA 4.415 4.786 -0.371 RESID 97 (D): CA 53.887 52.990 0.897 RESID 97 (D): CB 42.723 42.074 0.649 RESID 98 (V): N 126.152 126.708 -0.556 RESID 98 (V): HA 3.489 3.904 -0.415 RESID 98 (V): CA 64.431 64.463 -0.032 RESID 98 (V): CB 31.047 31.778 -0.731 RESID 99 (E): N 118.883 121.621 -2.738 RESID 99 (E): HA 4.127 4.068 0.059 RESID 99 (E): CA 58.178 59.267 -1.089 RESID 99 (E): CB 29.591 29.675 -0.084 RESID 100 (T): N 106.301 109.156 -2.855 RESID 100 (T): HA 4.316 4.423 -0.107 RESID 100 (T): CA 61.407 61.960 -0.553 RESID 100 (T): CB 70.856 70.259 0.597 RESID 101 (G): N 111.204 112.020 -0.816 RESID 101 (G): CA 45.284 45.569 -0.285 RESID 102 (E): N 118.458 120.238 -1.780 RESID 102 (E): HA 4.301 4.505 -0.204 RESID 102 (E): CA 55.160 55.721 -0.561 RESID 102 (E): CB 31.769 31.011 0.758 RESID 103 (L): N 121.701 120.531 1.170 RESID 103 (L): HA 4.716 4.690 0.026 RESID 103 (L): CA 54.930 53.994 0.936 RESID 103 (L): CB 42.346 42.963 -0.617 RESID 104 (R): N 127.157 120.366 6.791 RESID 104 (R): HA 4.403 4.920 -0.517 RESID 104 (R): CA 53.201 53.535 -0.334 RESID 104 (R): CB 32.989 34.538 -1.549 RESID 105 (Y): N 116.202 119.174 -2.972 RESID 105 (Y): HA 5.490 5.403 0.087 RESID 105 (Y): CA 56.831 56.796 0.035 RESID 105 (Y): CB 40.116 41.308 -1.192 RESID 106 (S): N 118.250 115.304 2.946 RESID 106 (S): HA 4.807 5.108 -0.301 RESID 106 (S): CA 55.888 57.623 -1.735 RESID 106 (S): CB 66.301 66.873 -0.572 RESID 107 (V): N 122.160 118.045 4.115 RESID 107 (V): HA 4.423 4.682 -0.259 RESID 107 (V): CA 61.369 60.542 0.827 RESID 107 (V): CB 33.633 33.374 0.259 RESID 108 (I): N 123.427 124.778 -1.351 RESID 108 (I): HA 4.100 4.166 -0.066 RESID 108 (I): CA 61.321 61.516 -0.195 RESID 108 (I): CB 37.408 38.136 -0.728 RESID 109 (R): N 130.207 126.382 3.825 RESID 109 (R): HA 4.254 4.429 -0.175 RESID 109 (R): CA 55.904 57.107 -1.203 RESID 110 (E): N 116.804 117.689 -0.885 RESID 110 (E): HA 4.274 4.642 -0.368 RESID 110 (E): CA 55.889 56.137 -0.248 RESID 110 (E): CB 33.186 33.594 -0.408 RESID 111 (V): N 125.709 127.221 -1.512 RESID 111 (V): HA 4.709 4.478 0.231 RESID 111 (V): CA 60.903 61.881 -0.978 RESID 111 (V): CB 31.927 32.569 -0.642 RESID 112 (L): N 132.638 128.272 4.366 RESID 112 (L): HA 4.741 4.828 -0.087 RESID 112 (L): CA 52.655 52.009 0.646 RESID 112 (L): CB 40.998 42.769 -1.771 RESID 113 (P): HA 4.532 4.636 -0.104 RESID 113 (P): CA 61.916 62.331 -0.415 RESID 113 (P): CB 32.608 32.517 0.091 RESID 114 (T): N 112.542 112.335 0.207 RESID 114 (T): HA 4.973 4.839 0.134 RESID 114 (T): CA 61.865 61.208 0.657 RESID 114 (T): CB 69.345 70.515 -1.170 RESID 115 (R): N 123.213 120.168 3.045 RESID 115 (R): HA 4.694 4.970 -0.276 RESID 115 (R): CA 54.302 54.437 -0.135 RESID 115 (R): CB 32.684 33.858 -1.174 RESID 116 (R): N 119.004 122.550 -3.546 RESID 116 (R): HA 4.879 4.634 0.245 RESID 116 (R): CA 54.554 56.564 -2.010 RESID 116 (R): CB 30.285 30.718 -0.433 RESID 117 (A): N 124.834 124.024 0.810 RESID 117 (A): HA 4.599 4.751 -0.152 RESID 117 (A): CA 50.434 50.996 -0.562 RESID 117 (A): CB 23.139 22.832 0.307 RESID 118 (R): N 120.885 119.985 0.900 RESID 118 (R): HA 3.925 4.578 -0.653 RESID 118 (R): CA 57.559 55.808 1.751 RESID 118 (R): CB 30.409 31.362 -0.953 RESID 119 (T): N 111.492 115.213 -3.721 RESID 119 (T): HA 5.309 5.502 -0.193 RESID 119 (T): CA 60.071 59.566 0.505 RESID 119 (T): CB 72.737 71.913 0.824 RESID 120 (F): N 113.949 124.998 -11.049 RESID 120 (F): HA 5.311 5.273 0.038 RESID 120 (F): CA 57.898 56.421 1.477 RESID 120 (F): CB 46.203 42.280 3.923 RESID 121 (D): N 118.841 120.105 -1.264 RESID 121 (D): HA 5.352 5.160 0.192 RESID 121 (D): CA 55.227 53.263 1.964 RESID 121 (D): CB 47.673 44.829 2.844 RESID 122 (L): N 118.637 122.978 -4.341 RESID 122 (L): HA 4.809 5.047 -0.238 RESID 122 (L): CB 45.915 45.679 0.236 RESID 123 (E): N 118.694 120.248 -1.554 RESID 123 (E): HA 4.515 4.566 -0.051 RESID 123 (E): CA 54.697 55.911 -1.214 RESID 124 (V): N 129.259 126.904 2.355 RESID 124 (V): HA 4.065 4.016 0.049 RESID 124 (V): CA 61.193 62.330 -1.137 RESID 124 (V): CB 33.607 32.201 1.406 RESID 125 (E): N 128.432 127.276 1.156 RESID 125 (E): HA 3.672 3.870 -0.198 RESID 125 (E): CA 58.494 58.033 0.461 RESID 125 (E): CB 30.552 29.364 1.188 RESID 126 (E): N 120.993 126.210 -5.217 RESID 126 (E): HA 3.570 4.007 -0.437 RESID 126 (E): CA 61.229 58.838 2.391 RESID 126 (E): CB 29.621 29.262 0.359 RESID 127 (L): N 120.945 120.188 0.757 RESID 127 (L): HA 4.205 4.226 -0.021 RESID 127 (L): CA 55.681 54.023 1.658 RESID 128 (H): HA 4.584 4.708 -0.124 RESID 128 (H): CA 54.566 56.195 -1.629 RESID 128 (H): CB 26.062 29.173 -3.111 RESID 129 (T): N 105.639 114.675 -9.036 RESID 129 (T): HA 4.899 4.939 -0.040 RESID 129 (T): CA 58.380 61.204 -2.824 RESID 129 (T): CB 72.980 71.001 1.979 RESID 130 (L): N 111.598 120.221 -8.623 RESID 130 (L): HA 5.537 5.249 0.288 RESID 130 (L): CA 54.683 53.739 0.944 RESID 130 (L): CB 44.277 45.462 -1.185 RESID 131 (V): N 119.670 121.718 -2.048 RESID 131 (V): HA 4.830 4.817 0.013 RESID 131 (V): CA 61.285 62.567 -1.282 RESID 131 (V): CB 30.272 31.906 -1.634 RESID 132 (A): N 134.824 128.701 6.123 RESID 132 (A): HA 4.931 4.919 0.012 RESID 132 (A): CA 49.999 50.761 -0.762 RESID 132 (A): CB 21.422 21.788 -0.366 RESID 133 (E): N 118.979 125.139 -6.160 RESID 133 (E): HA 3.826 4.060 -0.234 RESID 133 (E): CA 57.065 57.756 -0.691 RESID 133 (E): CB 26.406 28.329 -1.923 RESID 134 (G): N 100.017 104.339 -4.322 RESID 134 (G): CA 45.352 46.225 -0.873 RESID 135 (V): N 122.381 119.867 2.514 RESID 135 (V): HA 4.560 4.711 -0.151 RESID 135 (V): CA 60.885 60.354 0.531 RESID 135 (V): CB 32.542 35.243 -2.701 RESID 136 (V): N 126.302 121.053 5.249 RESID 136 (V): HA 4.254 5.046 -0.792 RESID 136 (V): CA 63.608 60.716 2.892 RESID 136 (V): CB 30.519 33.235 -2.716 RESID 137 (V): N 118.757 123.663 -4.906 RESID 137 (V): HA 5.743 5.125 0.618 RESID 137 (V): CA 58.252 59.683 -1.431 RESID 137 (V): CB 36.378 35.805 0.573 RESID 138 (H): N 120.902 123.849 -2.947 RESID 138 (H): HA 4.434 4.233 0.201 RESID 138 (H): CA 56.439 57.432 -0.993 RESID 138 (H): CB 30.583 30.116 0.467 N HA C CA CB H RESID 2 (L): 9999.999 0.116 9999.999 -0.226 0.408 9999.999 RESID 3 (A): 9999.999 0.097 9999.999 0.388 2.379 9999.999 RESID 4 (E): 9999.999 0.148 9999.999 -1.182 2.395 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -0.997 9999.999 9999.999 RESID 6 (T): 9999.999 0.106 9999.999 1.428 -0.563 9999.999 RESID 7 (R): 9999.999 0.011 9999.999 -0.119 9999.999 9999.999 RESID 8 (I): 9999.999 -0.226 9999.999 -0.876 1.782 9999.999 RESID 9 (F): 9999.999 0.006 9999.999 -2.174 0.512 9999.999 RESID 10 (D): 9999.999 0.594 9999.999 -0.426 1.237 9999.999 RESID 11 (P): 9999.999 -0.489 9999.999 -2.637 -1.108 9999.999 RESID 12 (V): 9999.999 -0.063 9999.999 -0.970 9999.999 9999.999 RESID 13 (T): 9999.999 -0.097 9999.999 -1.812 -1.063 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.203 9999.999 9999.999 RESID 15 (T): 9999.999 -0.435 9999.999 0.211 -1.303 9999.999 RESID 16 (T): 9999.999 0.260 9999.999 0.051 -0.071 9999.999 RESID 17 (H): 9999.999 -0.466 9999.999 -0.452 3.064 9999.999 RESID 18 (R): 9999.999 0.206 9999.999 -0.123 -2.133 9999.999 RESID 19 (I): 9999.999 -0.153 9999.999 1.986 0.198 9999.999 RESID 20 (E): 9999.999 -1.193 9999.999 -1.336 -0.106 9999.999 RESID 21 (D): 9999.999 0.090 9999.999 -0.900 -0.989 9999.999 RESID 22 (V): 9999.999 -0.306 9999.999 -0.590 -0.182 9999.999 RESID 23 (V): 9999.999 0.318 9999.999 0.039 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.204 9999.999 9999.999 RESID 26 (R): 9999.999 -2.371 9999.999 -1.779 -1.709 9999.999 RESID 27 (K): 9999.999 -0.392 9999.999 9999.999 0.446 9999.999 RESID 28 (P): 9999.999 0.398 9999.999 -1.429 -3.555 9999.999 RESID 29 (I): 9999.999 -0.731 9999.999 1.851 -2.334 9999.999 RESID 30 (H): 9999.999 -0.120 9999.999 1.591 -2.872 9999.999 RESID 31 (V): 9999.999 0.409 9999.999 -1.467 -1.821 9999.999 RESID 32 (V): 9999.999 -0.204 9999.999 -0.191 9999.999 9999.999 RESID 33 (A): 9999.999 -0.815 9999.999 -0.429 1.841 9999.999 RESID 34 (A): 9999.999 -0.361 9999.999 -0.378 9999.999 9999.999 RESID 35 (A): 9999.999 -0.086 9999.999 0.287 -1.398 9999.999 RESID 36 (K): 9999.999 0.160 9999.999 0.142 9999.999 9999.999 RESID 37 (D): 9999.999 -0.169 9999.999 -1.649 -1.772 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.192 9999.999 9999.999 RESID 39 (T): 9999.999 -0.250 9999.999 -0.219 -1.111 9999.999 RESID 40 (L): 9999.999 0.052 9999.999 -0.458 -1.119 9999.999 RESID 41 (H): 9999.999 -0.656 9999.999 0.357 2.039 9999.999 RESID 42 (A): 9999.999 1.064 9999.999 -1.401 -0.668 9999.999 RESID 43 (R): 9999.999 0.389 9999.999 -1.983 1.840 9999.999 RESID 44 (P): 9999.999 0.348 9999.999 -0.232 0.453 9999.999 RESID 45 (V): 9999.999 0.459 9999.999 0.017 1.235 9999.999 RESID 46 (V): 9999.999 0.076 9999.999 -3.165 0.515 9999.999 RESID 47 (S): 9999.999 -0.856 9999.999 0.201 0.228 9999.999 RESID 48 (W): 9999.999 -1.007 9999.999 2.270 2.716 9999.999 RESID 49 (F): 9999.999 0.220 9999.999 -1.392 0.618 9999.999 RESID 50 (D): 9999.999 -0.599 9999.999 0.699 -4.052 9999.999 RESID 51 (Q): 9999.999 0.537 9999.999 -0.836 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.470 9999.999 9999.999 RESID 53 (T): 9999.999 0.684 9999.999 0.295 0.288 9999.999 RESID 54 (R): 9999.999 -0.091 9999.999 -1.060 1.306 9999.999 RESID 55 (D): 9999.999 -0.366 9999.999 -0.083 -0.898 9999.999 RESID 56 (V): 9999.999 -0.190 9999.999 -0.669 -1.084 9999.999 RESID 57 (I): 9999.999 -0.375 9999.999 -0.666 1.122 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.638 9999.999 9999.999 RESID 59 (L): 9999.999 -0.101 9999.999 -1.433 -0.170 9999.999 RESID 60 (R): 9999.999 0.227 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.273 9999.999 -2.045 -0.526 9999.999 RESID 62 (A): 9999.999 0.155 9999.999 0.811 -0.022 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.691 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.245 9999.999 9999.999 RESID 65 (A): 9999.999 -0.153 9999.999 0.251 -0.976 9999.999 RESID 66 (I): 9999.999 -0.314 9999.999 0.486 -0.320 9999.999 RESID 67 (L): 9999.999 -0.702 9999.999 0.306 -0.607 9999.999 RESID 68 (W): 9999.999 0.388 9999.999 -1.318 -1.410 9999.999 RESID 69 (A): 9999.999 0.249 9999.999 -2.111 -1.126 9999.999 RESID 70 (T): 9999.999 0.220 9999.999 0.255 -1.463 9999.999 RESID 71 (P): 9999.999 -0.396 9999.999 -0.460 9999.999 9999.999 RESID 72 (D): 9999.999 -0.156 9999.999 -1.262 9999.999 9999.999 RESID 73 (H): 9999.999 -0.874 9999.999 1.180 1.494 9999.999 RESID 74 (K): 9999.999 0.015 9999.999 0.600 9999.999 9999.999 RESID 75 (V): 9999.999 0.158 9999.999 -1.181 3.885 9999.999 RESID 76 (L): 9999.999 -0.438 9999.999 -0.900 -3.070 9999.999 RESID 77 (T): 9999.999 0.493 9999.999 -1.701 9999.999 9999.999 RESID 78 (E): 9999.999 -0.417 9999.999 -1.183 -0.580 9999.999 RESID 79 (Y): 9999.999 0.112 9999.999 -2.217 -0.797 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.322 9999.999 9999.999 RESID 81 (W): 9999.999 0.103 9999.999 -0.790 -0.459 9999.999 RESID 82 (R): 9999.999 -0.309 9999.999 -0.565 9999.999 9999.999 RESID 83 (A): 9999.999 -0.253 9999.999 -0.958 9999.999 9999.999 RESID 84 (A): 9999.999 -0.087 9999.999 9999.999 -1.265 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 0.000 9999.999 -1.353 0.059 9999.999 RESID 87 (L): 9999.999 -0.060 9999.999 -0.242 -1.341 9999.999 RESID 88 (R): 9999.999 -0.246 9999.999 -1.058 9999.999 9999.999 RESID 89 (K): 9999.999 -0.539 9999.999 1.558 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -1.003 9999.999 9999.999 RESID 91 (D): 9999.999 -0.049 9999.999 1.975 9999.999 9999.999 RESID 92 (R): 9999.999 0.173 9999.999 -0.483 -0.485 9999.999 RESID 93 (V): 9999.999 -0.061 9999.999 -0.778 9999.999 9999.999 RESID 94 (A): 9999.999 0.530 9999.999 -0.492 0.215 9999.999 RESID 95 (V): 9999.999 0.494 9999.999 -1.400 -0.392 9999.999 RESID 96 (R): 9999.999 -0.327 9999.999 -1.681 0.424 9999.999 RESID 97 (D): 9999.999 -0.371 9999.999 0.897 0.649 9999.999 RESID 98 (V): 9999.999 -0.415 9999.999 -0.032 -0.731 9999.999 RESID 99 (E): 9999.999 0.059 9999.999 -1.089 -0.084 9999.999 RESID 100 (T): 9999.999 -0.107 9999.999 -0.553 0.597 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.285 9999.999 9999.999 RESID 102 (E): 9999.999 -0.204 9999.999 -0.561 0.758 9999.999 RESID 103 (L): 9999.999 0.026 9999.999 0.936 -0.617 9999.999 RESID 104 (R): 9999.999 -0.517 9999.999 -0.334 -1.549 9999.999 RESID 105 (Y): 9999.999 0.087 9999.999 0.035 -1.192 9999.999 RESID 106 (S): 9999.999 -0.301 9999.999 -1.735 -0.572 9999.999 RESID 107 (V): 9999.999 -0.259 9999.999 0.827 0.259 9999.999 RESID 108 (I): 9999.999 -0.066 9999.999 -0.195 -0.728 9999.999 RESID 109 (R): 9999.999 -0.175 9999.999 -1.203 9999.999 9999.999 RESID 110 (E): 9999.999 -0.368 9999.999 -0.248 -0.408 9999.999 RESID 111 (V): 9999.999 0.231 9999.999 -0.978 -0.642 9999.999 RESID 112 (L): 9999.999 -0.087 9999.999 0.646 -1.771 9999.999 RESID 113 (P): 9999.999 -0.104 9999.999 -0.415 0.091 9999.999 RESID 114 (T): 9999.999 0.134 9999.999 0.657 -1.170 9999.999 RESID 115 (R): 9999.999 -0.276 9999.999 -0.135 -1.174 9999.999 RESID 116 (R): 9999.999 0.245 9999.999 -2.010 -0.433 9999.999 RESID 117 (A): 9999.999 -0.152 9999.999 -0.562 0.307 9999.999 RESID 118 (R): 9999.999 -0.653 9999.999 1.751 -0.953 9999.999 RESID 119 (T): 9999.999 -0.193 9999.999 0.505 0.824 9999.999 RESID 120 (F): 9999.999 0.038 9999.999 1.477 3.923 9999.999 RESID 121 (D): 9999.999 0.192 9999.999 1.964 2.844 9999.999 RESID 122 (L): 9999.999 -0.238 9999.999 9999.999 0.236 9999.999 RESID 123 (E): 9999.999 -0.051 9999.999 -1.214 9999.999 9999.999 RESID 124 (V): 9999.999 0.049 9999.999 -1.137 1.406 9999.999 RESID 125 (E): 9999.999 -0.198 9999.999 0.461 1.188 9999.999 RESID 126 (E): 9999.999 -0.437 9999.999 2.391 0.359 9999.999 RESID 127 (L): 9999.999 -0.021 9999.999 1.658 9999.999 9999.999 RESID 128 (H): 9999.999 -0.124 9999.999 -1.629 -3.111 9999.999 RESID 129 (T): 9999.999 -0.040 9999.999 -2.824 1.979 9999.999 RESID 130 (L): 9999.999 0.288 9999.999 0.944 -1.185 9999.999 RESID 131 (V): 9999.999 0.013 9999.999 -1.282 -1.634 9999.999 RESID 132 (A): 9999.999 0.012 9999.999 -0.762 -0.366 9999.999 RESID 133 (E): 9999.999 -0.234 9999.999 -0.691 -1.923 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.873 9999.999 9999.999 RESID 135 (V): 9999.999 -0.151 9999.999 0.531 -2.701 9999.999 RESID 136 (V): 9999.999 -0.792 9999.999 2.892 -2.716 9999.999 RESID 137 (V): 9999.999 0.618 9999.999 -1.431 0.573 9999.999 RESID 138 (H): 9999.999 0.201 9999.999 -0.993 0.467 9999.999 RMS(OBS, PRED) for N (n=130): 3.84962 ppm RMS(OBS, PRED) for HA (n=149): 0.441802 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.13121 ppm Average of prediction error for CA: 0.39883 (> 3*1.13121/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.19997 ppm RMS(OBS, PRED) for CB (n=102): 1.53217 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 17: Atom Original SPARTA Difference RESID 2 (L): N 122.945 123.081 -0.136 RESID 2 (L): HA 5.005 4.914 0.091 RESID 2 (L): CA 53.355 53.560 -0.205 RESID 2 (L): CB 43.858 44.233 -0.375 RESID 3 (A): N 121.232 126.811 -5.579 RESID 3 (A): HA 4.730 4.857 -0.127 RESID 3 (A): CA 52.302 51.747 0.555 RESID 3 (A): CB 21.769 19.644 2.125 RESID 4 (E): N 121.283 121.950 -0.667 RESID 4 (E): HA 4.074 3.955 0.119 RESID 4 (E): CA 57.136 58.468 -1.332 RESID 4 (E): CB 31.847 29.593 2.254 RESID 5 (G): N 119.858 115.034 4.824 RESID 5 (G): CA 44.157 45.105 -0.948 RESID 6 (T): N 117.099 116.783 0.316 RESID 6 (T): HA 4.301 4.179 0.122 RESID 6 (T): CA 65.228 63.856 1.372 RESID 6 (T): CB 68.654 69.203 -0.549 RESID 7 (R): N 130.107 127.379 2.728 RESID 7 (R): HA 4.878 4.665 0.213 RESID 7 (R): CA 55.868 56.151 -0.283 RESID 8 (I): N 123.872 125.955 -2.083 RESID 8 (I): HA 4.531 4.667 -0.136 RESID 8 (I): CA 59.240 60.465 -1.225 RESID 8 (I): CB 40.450 40.845 -0.395 RESID 9 (F): N 129.317 129.586 -0.269 RESID 9 (F): HA 4.832 4.872 -0.040 RESID 9 (F): CA 56.960 58.255 -1.295 RESID 9 (F): CB 40.542 40.081 0.461 RESID 10 (D): N 128.073 127.573 0.500 RESID 10 (D): HA 5.529 4.975 0.554 RESID 10 (D): CA 49.160 50.220 -1.060 RESID 10 (D): CB 43.037 42.318 0.719 RESID 11 (P): HA 3.974 4.513 -0.539 RESID 11 (P): CA 62.348 64.816 -2.468 RESID 11 (P): CB 30.977 32.191 -1.214 RESID 12 (V): N 124.105 116.291 7.814 RESID 12 (V): HA 3.591 3.657 -0.066 RESID 12 (V): CA 64.849 65.521 -0.672 RESID 13 (T): N 107.133 109.438 -2.305 RESID 13 (T): HA 4.228 4.207 0.021 RESID 13 (T): CA 60.944 62.942 -1.998 RESID 13 (T): CB 69.447 70.313 -0.866 RESID 14 (G): N 112.897 111.979 0.918 RESID 14 (G): CA 45.650 45.654 -0.004 RESID 15 (T): N 117.286 115.993 1.293 RESID 15 (T): HA 4.276 4.820 -0.544 RESID 15 (T): CA 61.382 60.864 0.518 RESID 15 (T): CB 70.037 71.290 -1.253 RESID 16 (T): N 120.518 117.428 3.090 RESID 16 (T): HA 4.911 4.829 0.082 RESID 16 (T): CA 62.321 61.936 0.385 RESID 16 (T): CB 69.184 69.308 -0.124 RESID 17 (H): N 127.011 126.051 0.960 RESID 17 (H): HA 4.586 5.102 -0.516 RESID 17 (H): CA 54.406 54.554 -0.148 RESID 17 (H): CB 35.299 32.376 2.923 RESID 18 (R): N 120.890 121.544 -0.654 RESID 18 (R): HA 4.679 4.453 0.226 RESID 18 (R): CA 54.802 54.908 -0.106 RESID 18 (R): CB 29.657 31.716 -2.059 RESID 19 (I): N 125.005 126.253 -1.248 RESID 19 (I): HA 3.696 3.861 -0.165 RESID 19 (I): CA 66.021 64.072 1.949 RESID 19 (I): CB 37.936 37.738 0.198 RESID 20 (E): N 123.813 121.331 2.482 RESID 20 (E): HA 2.787 3.579 -0.792 RESID 20 (E): CA 57.675 59.599 -1.924 RESID 20 (E): CB 28.945 28.968 -0.023 RESID 21 (D): N 123.330 120.856 2.474 RESID 21 (D): HA 4.489 4.375 0.114 RESID 21 (D): CA 55.734 56.736 -1.002 RESID 21 (D): CB 40.038 40.811 -0.773 RESID 22 (V): N 121.407 119.725 1.682 RESID 22 (V): HA 3.303 3.606 -0.303 RESID 22 (V): CA 65.768 66.576 -0.808 RESID 22 (V): CB 31.327 31.557 -0.230 RESID 23 (V): N 116.800 120.603 -3.803 RESID 23 (V): HA 3.928 3.753 0.175 RESID 23 (V): CA 66.310 66.393 -0.083 RESID 24 (G): N 120.577 108.408 12.169 RESID 25 (G): N 103.034 108.237 -5.203 RESID 25 (G): CA 43.755 44.803 -1.048 RESID 26 (R): N 122.306 114.983 7.323 RESID 26 (R): HA 1.544 3.334 -1.790 RESID 26 (R): CA 55.119 56.319 -1.200 RESID 26 (R): CB 26.620 28.196 -1.576 RESID 27 (K): N 115.887 119.229 -3.342 RESID 27 (K): HA 4.168 4.576 -0.408 RESID 27 (K): CB 33.503 32.995 0.508 RESID 28 (P): HA 5.145 4.640 0.505 RESID 28 (P): CA 61.507 63.717 -2.210 RESID 28 (P): CB 27.787 31.419 -3.632 RESID 29 (I): N 116.657 121.952 -5.295 RESID 29 (I): HA 4.443 4.153 0.290 RESID 29 (I): CA 60.723 61.640 -0.917 RESID 29 (I): CB 38.563 38.726 -0.163 RESID 30 (H): N 118.274 122.380 -4.106 RESID 30 (H): HA 5.152 5.308 -0.156 RESID 30 (H): CA 55.902 53.968 1.934 RESID 30 (H): CB 30.925 34.415 -3.490 RESID 31 (V): N 107.262 115.814 -8.552 RESID 31 (V): HA 5.212 4.780 0.432 RESID 31 (V): CA 57.692 59.205 -1.513 RESID 31 (V): CB 34.153 36.309 -2.156 RESID 32 (V): N 119.900 122.414 -2.514 RESID 32 (V): HA 4.246 4.475 -0.229 RESID 32 (V): CA 62.504 62.387 0.117 RESID 33 (A): N 128.967 130.043 -1.076 RESID 33 (A): HA 4.522 5.256 -0.734 RESID 33 (A): CA 49.594 50.095 -0.501 RESID 33 (A): CB 23.635 22.742 0.893 RESID 34 (A): N 121.236 120.950 0.286 RESID 34 (A): HA 5.207 5.370 -0.163 RESID 34 (A): CA 49.704 50.229 -0.525 RESID 35 (A): N 125.943 123.170 2.773 RESID 35 (A): HA 4.633 4.725 -0.092 RESID 35 (A): CA 50.168 49.888 0.280 RESID 35 (A): CB 20.121 21.553 -1.432 RESID 36 (K): N 121.159 117.659 3.500 RESID 36 (K): HA 4.272 4.162 0.110 RESID 36 (K): CA 58.723 58.568 0.155 RESID 37 (D): N 115.815 117.372 -1.557 RESID 37 (D): HA 4.526 4.714 -0.188 RESID 37 (D): CA 52.534 54.108 -1.574 RESID 37 (D): CB 39.654 41.491 -1.837 RESID 38 (G): N 107.649 107.824 -0.175 RESID 38 (G): CA 45.025 45.821 -0.796 RESID 39 (T): N 110.428 113.073 -2.645 RESID 39 (T): HA 4.265 4.456 -0.191 RESID 39 (T): CA 60.883 60.856 0.027 RESID 39 (T): CB 70.144 70.313 -0.169 RESID 40 (L): N 120.829 126.135 -5.306 RESID 40 (L): HA 5.312 5.276 0.036 RESID 40 (L): CA 53.146 54.424 -1.278 RESID 40 (L): CB 41.870 43.234 -1.364 RESID 41 (H): N 120.175 124.061 -3.886 RESID 41 (H): HA 4.622 5.276 -0.654 RESID 41 (H): CA 54.675 55.208 -0.533 RESID 41 (H): CB 35.374 33.716 1.658 RESID 42 (A): N 125.084 127.553 -2.469 RESID 42 (A): HA 5.530 4.445 1.085 RESID 42 (A): CA 50.934 52.167 -1.233 RESID 42 (A): CB 18.920 19.523 -0.603 RESID 43 (R): N 124.440 121.343 3.097 RESID 43 (R): HA 5.177 4.721 0.456 RESID 43 (R): CA 50.736 52.633 -1.897 RESID 43 (R): CB 35.105 33.104 2.001 RESID 44 (P): HA 4.506 3.948 0.558 RESID 44 (P): CA 61.661 61.997 -0.336 RESID 44 (P): CB 32.437 31.927 0.510 RESID 45 (V): N 119.113 120.535 -1.422 RESID 45 (V): HA 4.195 3.979 0.216 RESID 45 (V): CA 61.770 61.569 0.201 RESID 45 (V): CB 32.099 32.337 -0.238 RESID 46 (V): N 114.811 120.080 -5.269 RESID 46 (V): HA 4.117 4.234 -0.117 RESID 46 (V): CA 59.689 61.033 -1.344 RESID 46 (V): CB 33.207 32.940 0.267 RESID 47 (S): N 113.271 114.412 -1.141 RESID 47 (S): HA 3.992 4.114 -0.122 RESID 47 (S): CA 56.916 56.796 0.120 RESID 47 (S): CB 65.285 66.078 -0.793 RESID 48 (W): N 120.998 124.199 -3.201 RESID 48 (W): HA 4.518 5.086 -0.568 RESID 48 (W): CA 58.275 55.700 2.575 RESID 48 (W): CB 32.474 32.321 0.153 RESID 49 (F): N 120.098 121.650 -1.552 RESID 49 (F): HA 5.159 5.161 -0.002 RESID 49 (F): CA 55.741 56.338 -0.597 RESID 49 (F): CB 40.992 43.441 -2.449 RESID 50 (D): N 127.259 123.513 3.746 RESID 50 (D): HA 4.829 5.328 -0.499 RESID 50 (D): CA 53.464 52.571 0.893 RESID 50 (D): CB 40.713 44.437 -3.724 RESID 51 (Q): N 123.758 122.408 1.350 RESID 51 (Q): HA 4.902 4.291 0.611 RESID 51 (Q): CA 55.613 56.489 -0.876 RESID 52 (G): N 108.682 103.939 4.743 RESID 52 (G): CA 44.063 46.038 -1.975 RESID 53 (T): N 118.925 116.643 2.282 RESID 53 (T): HA 4.734 5.166 -0.432 RESID 53 (T): CA 62.734 62.166 0.568 RESID 53 (T): CB 67.881 70.313 -2.432 RESID 54 (R): N 125.981 123.241 2.740 RESID 54 (R): HA 4.677 4.909 -0.232 RESID 54 (R): CA 53.580 54.060 -0.480 RESID 54 (R): CB 35.619 34.519 1.100 RESID 55 (D): N 119.621 120.846 -1.225 RESID 55 (D): HA 4.973 5.353 -0.380 RESID 55 (D): CA 54.236 54.543 -0.307 RESID 55 (D): CB 40.704 41.100 -0.396 RESID 56 (V): N 114.565 117.476 -2.911 RESID 56 (V): HA 4.804 4.873 -0.069 RESID 56 (V): CA 58.672 59.511 -0.839 RESID 56 (V): CB 34.813 35.801 -0.988 RESID 57 (I): N 114.855 123.069 -8.214 RESID 57 (I): HA 4.740 4.731 0.009 RESID 57 (I): CA 58.799 59.503 -0.704 RESID 57 (I): CB 41.197 39.185 2.012 RESID 58 (G): N 107.378 109.226 -1.848 RESID 58 (G): CA 43.036 43.140 -0.104 RESID 59 (L): N 124.061 123.229 0.832 RESID 59 (L): HA 4.677 4.748 -0.071 RESID 59 (L): CA 52.282 53.936 -1.654 RESID 59 (L): CB 42.668 43.961 -1.293 RESID 60 (R): N 124.178 125.340 -1.162 RESID 60 (R): HA 4.799 4.591 0.208 RESID 61 (I): N 128.222 127.584 0.638 RESID 61 (I): HA 4.492 4.287 0.205 RESID 61 (I): CA 58.741 60.278 -1.537 RESID 61 (I): CB 37.622 38.143 -0.521 RESID 62 (A): N 128.005 131.889 -3.884 RESID 62 (A): HA 4.108 3.987 0.121 RESID 62 (A): CA 54.129 53.376 0.753 RESID 62 (A): CB 18.002 18.059 -0.057 RESID 63 (G): CA 44.912 45.520 -0.608 RESID 64 (G): N 107.906 108.339 -0.433 RESID 64 (G): CA 44.751 46.417 -1.666 RESID 65 (A): N 125.759 123.789 1.970 RESID 65 (A): HA 4.394 4.739 -0.345 RESID 65 (A): CA 51.764 51.282 0.482 RESID 65 (A): CB 19.458 21.685 -2.227 RESID 66 (I): N 118.136 119.006 -0.870 RESID 66 (I): HA 4.705 5.011 -0.306 RESID 66 (I): CA 59.670 59.808 -0.138 RESID 66 (I): CB 40.415 41.537 -1.122 RESID 67 (L): N 127.715 127.733 -0.018 RESID 67 (L): HA 4.728 5.167 -0.439 RESID 67 (L): CA 53.331 52.992 0.339 RESID 67 (L): CB 44.102 45.078 -0.976 RESID 68 (W): N 129.332 128.827 0.505 RESID 68 (W): HA 5.672 5.462 0.210 RESID 68 (W): CA 54.812 55.658 -0.846 RESID 68 (W): CB 29.742 30.036 -0.294 RESID 69 (A): N 124.233 126.051 -1.818 RESID 69 (A): HA 5.243 5.088 0.155 RESID 69 (A): CA 49.203 50.561 -1.358 RESID 69 (A): CB 22.138 23.512 -1.374 RESID 70 (T): N 111.459 111.090 0.369 RESID 70 (T): HA 5.152 4.791 0.361 RESID 70 (T): CA 60.495 60.386 0.109 RESID 70 (T): CB 67.570 68.903 -1.333 RESID 71 (P): HA 4.165 4.536 -0.371 RESID 71 (P): CA 64.390 64.851 -0.461 RESID 72 (D): N 112.234 115.694 -3.460 RESID 72 (D): HA 4.505 4.618 -0.113 RESID 72 (D): CA 52.827 54.455 -1.628 RESID 73 (H): N 125.389 121.442 3.947 RESID 73 (H): HA 3.796 4.489 -0.693 RESID 73 (H): CA 58.310 57.190 1.120 RESID 73 (H): CB 32.385 30.715 1.670 RESID 74 (K): N 127.412 125.523 1.889 RESID 74 (K): HA 4.661 4.644 0.017 RESID 74 (K): CA 56.845 56.166 0.679 RESID 75 (V): N 125.726 124.821 0.905 RESID 75 (V): HA 4.754 4.851 -0.097 RESID 75 (V): CA 60.739 61.394 -0.655 RESID 75 (V): CB 35.276 34.299 0.977 RESID 76 (L): N 129.759 129.880 -0.121 RESID 76 (L): HA 3.514 4.243 -0.729 RESID 76 (L): CA 55.222 54.174 1.048 RESID 76 (L): CB 39.052 42.277 -3.225 RESID 77 (T): N 116.138 117.166 -1.028 RESID 77 (T): HA 5.295 4.785 0.510 RESID 77 (T): CA 59.543 60.118 -0.575 RESID 78 (E): N 119.986 119.441 0.545 RESID 78 (E): HA 3.558 3.815 -0.257 RESID 78 (E): CA 57.551 58.015 -0.464 RESID 78 (E): CB 28.385 28.212 0.173 RESID 79 (Y): N 117.251 118.337 -1.086 RESID 79 (Y): HA 4.749 4.550 0.199 RESID 79 (Y): CA 55.553 58.086 -2.533 RESID 79 (Y): CB 37.935 38.969 -1.034 RESID 80 (G): N 106.884 107.243 -0.359 RESID 80 (G): CA 42.757 44.309 -1.552 RESID 81 (W): N 125.593 122.997 2.596 RESID 81 (W): HA 4.884 5.188 -0.304 RESID 81 (W): CA 57.790 57.425 0.365 RESID 81 (W): CB 29.255 30.779 -1.524 RESID 82 (R): N 124.625 122.417 2.208 RESID 82 (R): HA 4.773 4.959 -0.186 RESID 82 (R): CA 53.895 54.148 -0.253 RESID 83 (A): N 125.891 126.532 -0.641 RESID 83 (A): HA 4.293 4.467 -0.174 RESID 83 (A): CA 51.686 52.639 -0.953 RESID 84 (A): N 125.790 125.205 0.585 RESID 84 (A): HA 3.930 4.031 -0.101 RESID 84 (A): CB 17.269 18.640 -1.371 RESID 85 (G): N 102.306 105.368 -3.062 RESID 86 (E): N 117.564 118.034 -0.470 RESID 86 (E): HA 4.414 4.447 -0.033 RESID 86 (E): CA 55.233 56.325 -1.092 RESID 86 (E): CB 30.231 30.751 -0.520 RESID 87 (L): N 119.746 122.259 -2.513 RESID 87 (L): HA 4.417 4.295 0.122 RESID 87 (L): CA 54.274 55.395 -1.121 RESID 87 (L): CB 41.471 42.201 -0.730 RESID 88 (R): N 120.899 124.677 -3.778 RESID 88 (R): HA 4.627 5.027 -0.400 RESID 88 (R): CA 52.594 54.115 -1.521 RESID 89 (K): N 119.795 125.969 -6.174 RESID 89 (K): HA 3.669 4.053 -0.384 RESID 89 (K): CA 57.770 57.931 -0.161 RESID 90 (G): N 115.070 112.558 2.512 RESID 90 (G): CA 44.499 45.342 -0.843 RESID 91 (D): N 121.652 121.591 0.061 RESID 91 (D): HA 4.716 4.740 -0.024 RESID 91 (D): CA 55.866 54.201 1.665 RESID 92 (R): N 117.826 123.295 -5.469 RESID 92 (R): HA 5.241 5.036 0.205 RESID 92 (R): CA 54.976 55.705 -0.729 RESID 92 (R): CB 31.655 31.715 -0.060 RESID 93 (V): N 115.034 118.228 -3.194 RESID 93 (V): HA 4.839 4.919 -0.080 RESID 93 (V): CA 58.222 59.445 -1.223 RESID 94 (A): N 126.192 125.071 1.121 RESID 94 (A): HA 4.271 3.726 0.545 RESID 94 (A): CA 50.975 52.031 -1.056 RESID 94 (A): CB 18.748 18.909 -0.161 RESID 95 (V): N 115.179 116.499 -1.320 RESID 95 (V): HA 5.317 4.958 0.359 RESID 95 (V): CA 57.154 58.770 -1.616 RESID 95 (V): CB 35.186 35.621 -0.435 RESID 96 (R): N 119.288 122.171 -2.883 RESID 96 (R): HA 4.230 4.896 -0.666 RESID 96 (R): CA 53.613 54.475 -0.862 RESID 96 (R): CB 31.697 32.790 -1.093 RESID 97 (D): N 131.180 125.955 5.225 RESID 97 (D): HA 4.415 4.791 -0.376 RESID 97 (D): CA 53.887 52.970 0.917 RESID 97 (D): CB 42.723 41.974 0.749 RESID 98 (V): N 126.152 126.446 -0.294 RESID 98 (V): HA 3.489 3.897 -0.408 RESID 98 (V): CA 64.431 64.205 0.226 RESID 98 (V): CB 31.047 31.859 -0.812 RESID 99 (E): N 118.883 121.434 -2.551 RESID 99 (E): HA 4.127 4.099 0.028 RESID 99 (E): CA 58.178 59.212 -1.034 RESID 99 (E): CB 29.591 29.589 0.002 RESID 100 (T): N 106.301 109.243 -2.942 RESID 100 (T): HA 4.316 4.404 -0.088 RESID 100 (T): CA 61.407 62.115 -0.708 RESID 100 (T): CB 70.856 70.509 0.347 RESID 101 (G): N 111.204 111.896 -0.692 RESID 101 (G): CA 45.284 45.503 -0.219 RESID 102 (E): N 118.458 120.559 -2.101 RESID 102 (E): HA 4.301 4.383 -0.082 RESID 102 (E): CA 55.160 56.149 -0.989 RESID 102 (E): CB 31.769 30.984 0.785 RESID 103 (L): N 121.701 124.116 -2.415 RESID 103 (L): HA 4.716 4.872 -0.156 RESID 103 (L): CA 54.930 54.458 0.472 RESID 103 (L): CB 42.346 43.333 -0.987 RESID 104 (R): N 127.157 123.910 3.247 RESID 104 (R): HA 4.403 5.080 -0.677 RESID 104 (R): CA 53.201 53.586 -0.385 RESID 104 (R): CB 32.989 33.802 -0.813 RESID 105 (Y): N 116.202 116.654 -0.452 RESID 105 (Y): HA 5.490 5.418 0.072 RESID 105 (Y): CA 56.831 56.632 0.199 RESID 105 (Y): CB 40.116 42.308 -2.192 RESID 106 (S): N 118.250 115.579 2.671 RESID 106 (S): HA 4.807 5.112 -0.305 RESID 106 (S): CA 55.888 57.611 -1.723 RESID 106 (S): CB 66.301 66.879 -0.578 RESID 107 (V): N 122.160 121.831 0.329 RESID 107 (V): HA 4.423 4.564 -0.141 RESID 107 (V): CA 61.369 61.438 -0.069 RESID 107 (V): CB 33.633 33.186 0.447 RESID 108 (I): N 123.427 125.602 -2.175 RESID 108 (I): HA 4.100 4.149 -0.049 RESID 108 (I): CA 61.321 61.657 -0.336 RESID 108 (I): CB 37.408 37.589 -0.181 RESID 109 (R): N 130.207 127.362 2.845 RESID 109 (R): HA 4.254 4.242 0.012 RESID 109 (R): CA 55.904 58.144 -2.240 RESID 110 (E): N 116.804 116.842 -0.038 RESID 110 (E): HA 4.274 4.623 -0.349 RESID 110 (E): CA 55.889 56.077 -0.188 RESID 110 (E): CB 33.186 33.353 -0.167 RESID 111 (V): N 125.709 126.613 -0.904 RESID 111 (V): HA 4.709 4.529 0.180 RESID 111 (V): CA 60.903 61.522 -0.619 RESID 111 (V): CB 31.927 33.074 -1.147 RESID 112 (L): N 132.638 128.073 4.565 RESID 112 (L): HA 4.741 4.748 -0.007 RESID 112 (L): CA 52.655 52.344 0.311 RESID 112 (L): CB 40.998 41.763 -0.765 RESID 113 (P): HA 4.532 4.590 -0.058 RESID 113 (P): CA 61.916 62.223 -0.307 RESID 113 (P): CB 32.608 32.761 -0.153 RESID 114 (T): N 112.542 113.109 -0.567 RESID 114 (T): HA 4.973 4.365 0.608 RESID 114 (T): CA 61.865 61.735 0.130 RESID 114 (T): CB 69.345 69.960 -0.615 RESID 115 (R): N 123.213 123.471 -0.258 RESID 115 (R): HA 4.694 4.750 -0.056 RESID 115 (R): CA 54.302 54.091 0.211 RESID 115 (R): CB 32.684 32.543 0.141 RESID 116 (R): N 119.004 120.312 -1.308 RESID 116 (R): HA 4.879 5.154 -0.275 RESID 116 (R): CA 54.554 54.796 -0.242 RESID 116 (R): CB 30.285 34.088 -3.803 RESID 117 (A): N 124.834 122.330 2.504 RESID 117 (A): HA 4.599 4.756 -0.157 RESID 117 (A): CA 50.434 50.965 -0.531 RESID 117 (A): CB 23.139 22.926 0.213 RESID 118 (R): N 120.885 119.336 1.549 RESID 118 (R): HA 3.925 4.862 -0.937 RESID 118 (R): CA 57.559 56.696 0.863 RESID 118 (R): CB 30.409 31.303 -0.894 RESID 119 (T): N 111.492 113.258 -1.766 RESID 119 (T): HA 5.309 5.507 -0.198 RESID 119 (T): CA 60.071 59.740 0.331 RESID 119 (T): CB 72.737 71.837 0.900 RESID 120 (F): N 113.949 119.796 -5.847 RESID 120 (F): HA 5.311 5.338 -0.027 RESID 120 (F): CA 57.898 56.199 1.699 RESID 120 (F): CB 46.203 43.627 2.576 RESID 121 (D): N 118.841 119.186 -0.345 RESID 121 (D): HA 5.352 5.468 -0.116 RESID 121 (D): CA 55.227 53.756 1.471 RESID 121 (D): CB 47.673 44.381 3.292 RESID 122 (L): N 118.637 124.228 -5.591 RESID 122 (L): HA 4.809 5.154 -0.345 RESID 122 (L): CB 45.915 45.774 0.141 RESID 123 (E): N 118.694 124.887 -6.193 RESID 123 (E): HA 4.515 4.616 -0.101 RESID 123 (E): CA 54.697 55.424 -0.727 RESID 124 (V): N 129.259 126.942 2.317 RESID 124 (V): HA 4.065 4.338 -0.273 RESID 124 (V): CA 61.193 61.209 -0.016 RESID 124 (V): CB 33.607 32.322 1.285 RESID 125 (E): N 128.432 128.181 0.251 RESID 125 (E): HA 3.672 4.114 -0.442 RESID 125 (E): CA 58.494 59.765 -1.271 RESID 125 (E): CB 30.552 29.391 1.161 RESID 126 (E): N 120.993 121.104 -0.111 RESID 126 (E): HA 3.570 4.588 -1.018 RESID 126 (E): CA 61.229 57.400 3.829 RESID 126 (E): CB 29.621 32.952 -3.331 RESID 127 (L): N 120.945 120.203 0.742 RESID 127 (L): HA 4.205 4.328 -0.123 RESID 127 (L): CA 55.681 53.775 1.906 RESID 128 (H): HA 4.584 4.307 0.277 RESID 128 (H): CA 54.566 57.453 -2.887 RESID 128 (H): CB 26.062 29.524 -3.462 RESID 129 (T): N 105.639 114.840 -9.201 RESID 129 (T): HA 4.899 4.858 0.041 RESID 129 (T): CA 58.380 61.186 -2.806 RESID 129 (T): CB 72.980 71.017 1.963 RESID 130 (L): N 111.598 120.736 -9.138 RESID 130 (L): HA 5.537 5.235 0.302 RESID 130 (L): CA 54.683 53.858 0.825 RESID 130 (L): CB 44.277 45.076 -0.799 RESID 131 (V): N 119.670 121.237 -1.567 RESID 131 (V): HA 4.830 4.631 0.199 RESID 131 (V): CA 61.285 62.433 -1.148 RESID 131 (V): CB 30.272 31.893 -1.621 RESID 132 (A): N 134.824 128.832 5.992 RESID 132 (A): HA 4.931 4.824 0.107 RESID 132 (A): CA 49.999 50.785 -0.786 RESID 132 (A): CB 21.422 21.525 -0.103 RESID 133 (E): N 118.979 124.785 -5.806 RESID 133 (E): HA 3.826 4.079 -0.253 RESID 133 (E): CA 57.065 57.752 -0.687 RESID 133 (E): CB 26.406 28.332 -1.926 RESID 134 (G): N 100.017 104.292 -4.275 RESID 134 (G): CA 45.352 45.462 -0.110 RESID 135 (V): N 122.381 121.373 1.008 RESID 135 (V): HA 4.560 4.140 0.420 RESID 135 (V): CA 60.885 62.101 -1.216 RESID 135 (V): CB 32.542 32.817 -0.275 RESID 136 (V): N 126.302 126.174 0.128 RESID 136 (V): HA 4.254 4.774 -0.520 RESID 136 (V): CA 63.608 61.413 2.195 RESID 136 (V): CB 30.519 32.948 -2.429 RESID 137 (V): N 118.757 120.764 -2.007 RESID 137 (V): HA 5.743 5.160 0.583 RESID 137 (V): CA 58.252 59.849 -1.597 RESID 137 (V): CB 36.378 35.971 0.407 RESID 138 (H): N 120.902 123.498 -2.596 RESID 138 (H): HA 4.434 4.260 0.174 RESID 138 (H): CA 56.439 57.477 -1.038 RESID 138 (H): CB 30.583 30.123 0.460 N HA C CA CB H RESID 2 (L): 9999.999 0.091 9999.999 -0.205 -0.375 9999.999 RESID 3 (A): 9999.999 -0.127 9999.999 0.555 2.125 9999.999 RESID 4 (E): 9999.999 0.119 9999.999 -1.332 2.254 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -0.948 9999.999 9999.999 RESID 6 (T): 9999.999 0.122 9999.999 1.372 -0.549 9999.999 RESID 7 (R): 9999.999 0.213 9999.999 -0.283 9999.999 9999.999 RESID 8 (I): 9999.999 -0.136 9999.999 -1.225 -0.395 9999.999 RESID 9 (F): 9999.999 -0.040 9999.999 -1.295 0.461 9999.999 RESID 10 (D): 9999.999 0.554 9999.999 -1.060 0.719 9999.999 RESID 11 (P): 9999.999 -0.539 9999.999 -2.468 -1.214 9999.999 RESID 12 (V): 9999.999 -0.066 9999.999 -0.672 9999.999 9999.999 RESID 13 (T): 9999.999 0.021 9999.999 -1.998 -0.866 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.004 9999.999 9999.999 RESID 15 (T): 9999.999 -0.544 9999.999 0.518 -1.253 9999.999 RESID 16 (T): 9999.999 0.082 9999.999 0.385 -0.124 9999.999 RESID 17 (H): 9999.999 -0.516 9999.999 -0.148 2.923 9999.999 RESID 18 (R): 9999.999 0.226 9999.999 -0.106 -2.059 9999.999 RESID 19 (I): 9999.999 -0.165 9999.999 1.949 0.198 9999.999 RESID 20 (E): 9999.999 -0.792 9999.999 -1.924 -0.023 9999.999 RESID 21 (D): 9999.999 0.114 9999.999 -1.002 -0.773 9999.999 RESID 22 (V): 9999.999 -0.303 9999.999 -0.808 -0.230 9999.999 RESID 23 (V): 9999.999 0.175 9999.999 -0.083 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.048 9999.999 9999.999 RESID 26 (R): 9999.999 -1.790 9999.999 -1.200 -1.576 9999.999 RESID 27 (K): 9999.999 -0.408 9999.999 9999.999 0.508 9999.999 RESID 28 (P): 9999.999 0.505 9999.999 -2.210 -3.632 9999.999 RESID 29 (I): 9999.999 0.290 9999.999 -0.917 -0.163 9999.999 RESID 30 (H): 9999.999 -0.156 9999.999 1.934 -3.490 9999.999 RESID 31 (V): 9999.999 0.432 9999.999 -1.513 -2.156 9999.999 RESID 32 (V): 9999.999 -0.229 9999.999 0.117 9999.999 9999.999 RESID 33 (A): 9999.999 -0.734 9999.999 -0.501 0.893 9999.999 RESID 34 (A): 9999.999 -0.163 9999.999 -0.525 9999.999 9999.999 RESID 35 (A): 9999.999 -0.092 9999.999 0.280 -1.432 9999.999 RESID 36 (K): 9999.999 0.110 9999.999 0.155 9999.999 9999.999 RESID 37 (D): 9999.999 -0.188 9999.999 -1.574 -1.837 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.796 9999.999 9999.999 RESID 39 (T): 9999.999 -0.191 9999.999 0.027 -0.169 9999.999 RESID 40 (L): 9999.999 0.036 9999.999 -1.278 -1.364 9999.999 RESID 41 (H): 9999.999 -0.654 9999.999 -0.533 1.658 9999.999 RESID 42 (A): 9999.999 1.085 9999.999 -1.233 -0.603 9999.999 RESID 43 (R): 9999.999 0.456 9999.999 -1.897 2.001 9999.999 RESID 44 (P): 9999.999 0.558 9999.999 -0.336 0.510 9999.999 RESID 45 (V): 9999.999 0.216 9999.999 0.201 -0.238 9999.999 RESID 46 (V): 9999.999 -0.117 9999.999 -1.344 0.267 9999.999 RESID 47 (S): 9999.999 -0.122 9999.999 0.120 -0.793 9999.999 RESID 48 (W): 9999.999 -0.568 9999.999 2.575 0.153 9999.999 RESID 49 (F): 9999.999 -0.002 9999.999 -0.597 -2.449 9999.999 RESID 50 (D): 9999.999 -0.499 9999.999 0.893 -3.724 9999.999 RESID 51 (Q): 9999.999 0.611 9999.999 -0.876 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -1.975 9999.999 9999.999 RESID 53 (T): 9999.999 -0.432 9999.999 0.568 -2.432 9999.999 RESID 54 (R): 9999.999 -0.232 9999.999 -0.480 1.100 9999.999 RESID 55 (D): 9999.999 -0.380 9999.999 -0.307 -0.396 9999.999 RESID 56 (V): 9999.999 -0.069 9999.999 -0.839 -0.988 9999.999 RESID 57 (I): 9999.999 0.009 9999.999 -0.704 2.012 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.104 9999.999 9999.999 RESID 59 (L): 9999.999 -0.071 9999.999 -1.654 -1.293 9999.999 RESID 60 (R): 9999.999 0.208 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.205 9999.999 -1.537 -0.521 9999.999 RESID 62 (A): 9999.999 0.121 9999.999 0.753 -0.057 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.608 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.666 9999.999 9999.999 RESID 65 (A): 9999.999 -0.345 9999.999 0.482 -2.227 9999.999 RESID 66 (I): 9999.999 -0.306 9999.999 -0.138 -1.122 9999.999 RESID 67 (L): 9999.999 -0.439 9999.999 0.339 -0.976 9999.999 RESID 68 (W): 9999.999 0.210 9999.999 -0.846 -0.294 9999.999 RESID 69 (A): 9999.999 0.155 9999.999 -1.358 -1.374 9999.999 RESID 70 (T): 9999.999 0.361 9999.999 0.109 -1.333 9999.999 RESID 71 (P): 9999.999 -0.371 9999.999 -0.461 9999.999 9999.999 RESID 72 (D): 9999.999 -0.113 9999.999 -1.628 9999.999 9999.999 RESID 73 (H): 9999.999 -0.693 9999.999 1.120 1.670 9999.999 RESID 74 (K): 9999.999 0.017 9999.999 0.679 9999.999 9999.999 RESID 75 (V): 9999.999 -0.097 9999.999 -0.655 0.977 9999.999 RESID 76 (L): 9999.999 -0.729 9999.999 1.048 -3.225 9999.999 RESID 77 (T): 9999.999 0.510 9999.999 -0.575 9999.999 9999.999 RESID 78 (E): 9999.999 -0.257 9999.999 -0.464 0.173 9999.999 RESID 79 (Y): 9999.999 0.199 9999.999 -2.533 -1.034 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.552 9999.999 9999.999 RESID 81 (W): 9999.999 -0.304 9999.999 0.365 -1.524 9999.999 RESID 82 (R): 9999.999 -0.186 9999.999 -0.253 9999.999 9999.999 RESID 83 (A): 9999.999 -0.174 9999.999 -0.953 9999.999 9999.999 RESID 84 (A): 9999.999 -0.101 9999.999 9999.999 -1.371 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.033 9999.999 -1.092 -0.520 9999.999 RESID 87 (L): 9999.999 0.122 9999.999 -1.121 -0.730 9999.999 RESID 88 (R): 9999.999 -0.400 9999.999 -1.521 9999.999 9999.999 RESID 89 (K): 9999.999 -0.384 9999.999 -0.161 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.843 9999.999 9999.999 RESID 91 (D): 9999.999 -0.024 9999.999 1.665 9999.999 9999.999 RESID 92 (R): 9999.999 0.205 9999.999 -0.729 -0.060 9999.999 RESID 93 (V): 9999.999 -0.080 9999.999 -1.223 9999.999 9999.999 RESID 94 (A): 9999.999 0.545 9999.999 -1.056 -0.161 9999.999 RESID 95 (V): 9999.999 0.359 9999.999 -1.616 -0.435 9999.999 RESID 96 (R): 9999.999 -0.666 9999.999 -0.862 -1.093 9999.999 RESID 97 (D): 9999.999 -0.376 9999.999 0.917 0.749 9999.999 RESID 98 (V): 9999.999 -0.408 9999.999 0.226 -0.812 9999.999 RESID 99 (E): 9999.999 0.028 9999.999 -1.034 0.002 9999.999 RESID 100 (T): 9999.999 -0.088 9999.999 -0.708 0.347 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.219 9999.999 9999.999 RESID 102 (E): 9999.999 -0.082 9999.999 -0.989 0.785 9999.999 RESID 103 (L): 9999.999 -0.156 9999.999 0.472 -0.987 9999.999 RESID 104 (R): 9999.999 -0.677 9999.999 -0.385 -0.813 9999.999 RESID 105 (Y): 9999.999 0.072 9999.999 0.199 -2.192 9999.999 RESID 106 (S): 9999.999 -0.305 9999.999 -1.723 -0.578 9999.999 RESID 107 (V): 9999.999 -0.141 9999.999 -0.069 0.447 9999.999 RESID 108 (I): 9999.999 -0.049 9999.999 -0.336 -0.181 9999.999 RESID 109 (R): 9999.999 0.012 9999.999 -2.240 9999.999 9999.999 RESID 110 (E): 9999.999 -0.349 9999.999 -0.188 -0.167 9999.999 RESID 111 (V): 9999.999 0.180 9999.999 -0.619 -1.147 9999.999 RESID 112 (L): 9999.999 -0.007 9999.999 0.311 -0.765 9999.999 RESID 113 (P): 9999.999 -0.058 9999.999 -0.307 -0.153 9999.999 RESID 114 (T): 9999.999 0.608 9999.999 0.130 -0.615 9999.999 RESID 115 (R): 9999.999 -0.056 9999.999 0.211 0.141 9999.999 RESID 116 (R): 9999.999 -0.275 9999.999 -0.242 -3.803 9999.999 RESID 117 (A): 9999.999 -0.157 9999.999 -0.531 0.213 9999.999 RESID 118 (R): 9999.999 -0.937 9999.999 0.863 -0.894 9999.999 RESID 119 (T): 9999.999 -0.198 9999.999 0.331 0.900 9999.999 RESID 120 (F): 9999.999 -0.027 9999.999 1.699 2.576 9999.999 RESID 121 (D): 9999.999 -0.116 9999.999 1.471 3.292 9999.999 RESID 122 (L): 9999.999 -0.345 9999.999 9999.999 0.141 9999.999 RESID 123 (E): 9999.999 -0.101 9999.999 -0.727 9999.999 9999.999 RESID 124 (V): 9999.999 -0.273 9999.999 -0.016 1.285 9999.999 RESID 125 (E): 9999.999 -0.442 9999.999 -1.271 1.161 9999.999 RESID 126 (E): 9999.999 -1.018 9999.999 3.829 -3.331 9999.999 RESID 127 (L): 9999.999 -0.123 9999.999 1.906 9999.999 9999.999 RESID 128 (H): 9999.999 0.277 9999.999 -2.887 -3.462 9999.999 RESID 129 (T): 9999.999 0.041 9999.999 -2.806 1.963 9999.999 RESID 130 (L): 9999.999 0.302 9999.999 0.825 -0.799 9999.999 RESID 131 (V): 9999.999 0.199 9999.999 -1.148 -1.621 9999.999 RESID 132 (A): 9999.999 0.107 9999.999 -0.786 -0.103 9999.999 RESID 133 (E): 9999.999 -0.253 9999.999 -0.687 -1.926 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.110 9999.999 9999.999 RESID 135 (V): 9999.999 0.420 9999.999 -1.216 -0.275 9999.999 RESID 136 (V): 9999.999 -0.520 9999.999 2.195 -2.429 9999.999 RESID 137 (V): 9999.999 0.583 9999.999 -1.597 0.407 9999.999 RESID 138 (H): 9999.999 0.174 9999.999 -1.038 0.460 9999.999 RMS(OBS, PRED) for N (n=130): 3.4173 ppm RMS(OBS, PRED) for HA (n=149): 0.412287 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.10579 ppm Average of prediction error for CA: 0.423968 (> 3*1.10579/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.18486 ppm Std.dev. of prediction error for CB: 1.44606 ppm Average of prediction error for CB: 0.453332 (> 3*1.44606/sqrt(n) ) RMS(OBS, PRED) for CB (n=102): 1.51613 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 18: Atom Original SPARTA Difference RESID 2 (L): N 122.945 122.417 0.528 RESID 2 (L): HA 5.005 5.075 -0.070 RESID 2 (L): CA 53.355 53.505 -0.150 RESID 2 (L): CB 43.858 44.089 -0.231 RESID 3 (A): N 121.232 127.152 -5.920 RESID 3 (A): HA 4.730 4.765 -0.035 RESID 3 (A): CA 52.302 51.375 0.927 RESID 3 (A): CB 21.769 20.142 1.627 RESID 4 (E): N 121.283 121.863 -0.580 RESID 4 (E): HA 4.074 4.097 -0.023 RESID 4 (E): CA 57.136 58.533 -1.397 RESID 4 (E): CB 31.847 29.448 2.399 RESID 5 (G): N 119.858 115.161 4.697 RESID 5 (G): CA 44.157 45.183 -1.026 RESID 6 (T): N 117.099 116.835 0.264 RESID 6 (T): HA 4.301 4.245 0.056 RESID 6 (T): CA 65.228 63.844 1.384 RESID 6 (T): CB 68.654 69.098 -0.444 RESID 7 (R): N 130.107 127.171 2.936 RESID 7 (R): HA 4.878 4.688 0.190 RESID 7 (R): CA 55.868 56.216 -0.348 RESID 8 (I): N 123.872 122.537 1.335 RESID 8 (I): HA 4.531 4.676 -0.145 RESID 8 (I): CA 59.240 60.489 -1.249 RESID 8 (I): CB 40.450 40.594 -0.144 RESID 9 (F): N 129.317 129.496 -0.179 RESID 9 (F): HA 4.832 4.743 0.089 RESID 9 (F): CA 56.960 57.754 -0.794 RESID 9 (F): CB 40.542 39.928 0.614 RESID 10 (D): N 128.073 128.118 -0.045 RESID 10 (D): HA 5.529 5.125 0.404 RESID 10 (D): CA 49.160 48.950 0.210 RESID 10 (D): CB 43.037 41.863 1.174 RESID 11 (P): HA 3.974 4.548 -0.574 RESID 11 (P): CA 62.348 65.141 -2.793 RESID 11 (P): CB 30.977 31.986 -1.009 RESID 12 (V): N 124.105 116.446 7.659 RESID 12 (V): HA 3.591 3.717 -0.126 RESID 12 (V): CA 64.849 65.618 -0.769 RESID 13 (T): N 107.133 113.940 -6.807 RESID 13 (T): HA 4.228 4.122 0.106 RESID 13 (T): CA 60.944 64.406 -3.462 RESID 13 (T): CB 69.447 69.315 0.132 RESID 14 (G): N 112.897 108.955 3.942 RESID 14 (G): CA 45.650 45.372 0.278 RESID 15 (T): N 117.286 116.022 1.264 RESID 15 (T): HA 4.276 4.505 -0.229 RESID 15 (T): CA 61.382 60.879 0.503 RESID 15 (T): CB 70.037 71.200 -1.163 RESID 16 (T): N 120.518 118.902 1.616 RESID 16 (T): HA 4.911 4.413 0.498 RESID 16 (T): CA 62.321 62.876 -0.555 RESID 16 (T): CB 69.184 68.846 0.338 RESID 17 (H): N 127.011 126.352 0.659 RESID 17 (H): HA 4.586 5.058 -0.472 RESID 17 (H): CA 54.406 54.422 -0.016 RESID 17 (H): CB 35.299 32.413 2.886 RESID 18 (R): N 120.890 121.820 -0.930 RESID 18 (R): HA 4.679 4.452 0.227 RESID 18 (R): CA 54.802 55.471 -0.669 RESID 18 (R): CB 29.657 31.595 -1.938 RESID 19 (I): N 125.005 126.644 -1.639 RESID 19 (I): HA 3.696 3.869 -0.173 RESID 19 (I): CA 66.021 64.100 1.921 RESID 19 (I): CB 37.936 37.769 0.167 RESID 20 (E): N 123.813 119.348 4.465 RESID 20 (E): HA 2.787 3.575 -0.788 RESID 20 (E): CA 57.675 58.817 -1.142 RESID 20 (E): CB 28.945 28.925 0.020 RESID 21 (D): N 123.330 120.740 2.590 RESID 21 (D): HA 4.489 4.325 0.164 RESID 21 (D): CA 55.734 56.662 -0.928 RESID 21 (D): CB 40.038 40.623 -0.585 RESID 22 (V): N 121.407 119.786 1.621 RESID 22 (V): HA 3.303 3.488 -0.185 RESID 22 (V): CA 65.768 66.443 -0.675 RESID 22 (V): CB 31.327 31.472 -0.145 RESID 23 (V): N 116.800 120.585 -3.785 RESID 23 (V): HA 3.928 3.728 0.200 RESID 23 (V): CA 66.310 66.371 -0.061 RESID 24 (G): N 120.577 108.290 12.287 RESID 25 (G): N 103.034 108.483 -5.449 RESID 25 (G): CA 43.755 44.822 -1.067 RESID 26 (R): N 122.306 118.567 3.739 RESID 26 (R): HA 1.544 3.109 -1.565 RESID 26 (R): CA 55.119 56.286 -1.167 RESID 26 (R): CB 26.620 28.147 -1.527 RESID 27 (K): N 115.887 118.876 -2.989 RESID 27 (K): HA 4.168 4.377 -0.209 RESID 27 (K): CB 33.503 32.782 0.721 RESID 28 (P): HA 5.145 5.128 0.017 RESID 28 (P): CA 61.507 63.617 -2.110 RESID 28 (P): CB 27.787 32.151 -4.364 RESID 29 (I): N 116.657 119.018 -2.361 RESID 29 (I): HA 4.443 4.221 0.222 RESID 29 (I): CA 60.723 60.880 -0.157 RESID 29 (I): CB 38.563 39.021 -0.458 RESID 30 (H): N 118.274 119.298 -1.024 RESID 30 (H): HA 5.152 5.389 -0.237 RESID 30 (H): CA 55.902 54.080 1.822 RESID 30 (H): CB 30.925 34.138 -3.213 RESID 31 (V): N 107.262 116.338 -9.076 RESID 31 (V): HA 5.212 4.853 0.359 RESID 31 (V): CA 57.692 59.358 -1.666 RESID 31 (V): CB 34.153 36.348 -2.195 RESID 32 (V): N 119.900 122.758 -2.858 RESID 32 (V): HA 4.246 4.810 -0.564 RESID 32 (V): CA 62.504 60.493 2.011 RESID 33 (A): N 128.967 129.824 -0.857 RESID 33 (A): HA 4.522 5.272 -0.750 RESID 33 (A): CA 49.594 50.017 -0.423 RESID 33 (A): CB 23.635 23.750 -0.115 RESID 34 (A): N 121.236 121.547 -0.311 RESID 34 (A): HA 5.207 5.421 -0.214 RESID 34 (A): CA 49.704 50.296 -0.592 RESID 35 (A): N 125.943 122.231 3.712 RESID 35 (A): HA 4.633 4.724 -0.091 RESID 35 (A): CA 50.168 49.940 0.228 RESID 35 (A): CB 20.121 21.632 -1.511 RESID 36 (K): N 121.159 117.966 3.193 RESID 36 (K): HA 4.272 4.114 0.158 RESID 36 (K): CA 58.723 58.750 -0.027 RESID 37 (D): N 115.815 117.375 -1.560 RESID 37 (D): HA 4.526 4.710 -0.184 RESID 37 (D): CA 52.534 54.190 -1.656 RESID 37 (D): CB 39.654 41.513 -1.859 RESID 38 (G): N 107.649 107.834 -0.185 RESID 38 (G): CA 45.025 46.004 -0.979 RESID 39 (T): N 110.428 112.471 -2.043 RESID 39 (T): HA 4.265 4.552 -0.287 RESID 39 (T): CA 60.883 60.056 0.827 RESID 39 (T): CB 70.144 70.182 -0.038 RESID 40 (L): N 120.829 125.746 -4.917 RESID 40 (L): HA 5.312 5.089 0.223 RESID 40 (L): CA 53.146 54.176 -1.030 RESID 40 (L): CB 41.870 42.966 -1.096 RESID 41 (H): N 120.175 120.914 -0.739 RESID 41 (H): HA 4.622 4.965 -0.343 RESID 41 (H): CA 54.675 54.857 -0.182 RESID 41 (H): CB 35.374 33.566 1.808 RESID 42 (A): N 125.084 125.950 -0.866 RESID 42 (A): HA 5.530 4.500 1.030 RESID 42 (A): CA 50.934 52.557 -1.623 RESID 42 (A): CB 18.920 19.578 -0.658 RESID 43 (R): N 124.440 121.556 2.884 RESID 43 (R): HA 5.177 4.889 0.288 RESID 43 (R): CA 50.736 52.783 -2.047 RESID 43 (R): CB 35.105 32.873 2.232 RESID 44 (P): HA 4.506 4.082 0.424 RESID 44 (P): CA 61.661 62.000 -0.339 RESID 44 (P): CB 32.437 32.172 0.265 RESID 45 (V): N 119.113 121.007 -1.894 RESID 45 (V): HA 4.195 4.491 -0.296 RESID 45 (V): CA 61.770 60.655 1.115 RESID 45 (V): CB 32.099 34.539 -2.440 RESID 46 (V): N 114.811 119.369 -4.558 RESID 46 (V): HA 4.117 4.053 0.064 RESID 46 (V): CA 59.689 61.686 -1.997 RESID 46 (V): CB 33.207 31.944 1.263 RESID 47 (S): N 113.271 118.270 -4.999 RESID 47 (S): HA 3.992 3.856 0.136 RESID 47 (S): CA 56.916 59.726 -2.810 RESID 47 (S): CB 65.285 63.462 1.823 RESID 48 (W): N 120.998 128.194 -7.196 RESID 48 (W): HA 4.518 5.300 -0.782 RESID 48 (W): CA 58.275 55.379 2.896 RESID 48 (W): CB 32.474 30.681 1.793 RESID 49 (F): N 120.098 122.513 -2.415 RESID 49 (F): HA 5.159 5.081 0.078 RESID 49 (F): CA 55.741 56.273 -0.532 RESID 49 (F): CB 40.992 43.421 -2.429 RESID 50 (D): N 127.259 121.697 5.562 RESID 50 (D): HA 4.829 5.642 -0.813 RESID 50 (D): CA 53.464 53.127 0.337 RESID 50 (D): CB 40.713 42.013 -1.300 RESID 51 (Q): N 123.758 121.111 2.647 RESID 51 (Q): HA 4.902 4.555 0.347 RESID 51 (Q): CA 55.613 55.517 0.096 RESID 52 (G): N 108.682 107.638 1.044 RESID 52 (G): CA 44.063 44.366 -0.303 RESID 53 (T): N 118.925 115.870 3.055 RESID 53 (T): HA 4.734 4.834 -0.100 RESID 53 (T): CA 62.734 62.956 -0.222 RESID 53 (T): CB 67.881 69.716 -1.835 RESID 54 (R): N 125.981 124.250 1.731 RESID 54 (R): HA 4.677 4.915 -0.238 RESID 54 (R): CA 53.580 53.921 -0.341 RESID 54 (R): CB 35.619 34.513 1.106 RESID 55 (D): N 119.621 120.797 -1.176 RESID 55 (D): HA 4.973 5.254 -0.281 RESID 55 (D): CA 54.236 54.749 -0.513 RESID 55 (D): CB 40.704 41.049 -0.345 RESID 56 (V): N 114.565 118.190 -3.625 RESID 56 (V): HA 4.804 4.976 -0.172 RESID 56 (V): CA 58.672 59.156 -0.484 RESID 56 (V): CB 34.813 35.910 -1.097 RESID 57 (I): N 114.855 121.874 -7.019 RESID 57 (I): HA 4.740 5.053 -0.313 RESID 57 (I): CA 58.799 59.422 -0.623 RESID 57 (I): CB 41.197 40.190 1.007 RESID 58 (G): N 107.378 109.576 -2.198 RESID 58 (G): CA 43.036 43.564 -0.528 RESID 59 (L): N 124.061 125.285 -1.224 RESID 59 (L): HA 4.677 4.798 -0.121 RESID 59 (L): CA 52.282 53.583 -1.301 RESID 59 (L): CB 42.668 43.027 -0.359 RESID 60 (R): N 124.178 125.020 -0.842 RESID 60 (R): HA 4.799 4.706 0.093 RESID 61 (I): N 128.222 127.833 0.389 RESID 61 (I): HA 4.492 4.533 -0.041 RESID 61 (I): CA 58.741 60.072 -1.331 RESID 61 (I): CB 37.622 38.681 -1.059 RESID 62 (A): N 128.005 131.896 -3.891 RESID 62 (A): HA 4.108 4.001 0.107 RESID 62 (A): CA 54.129 53.376 0.753 RESID 62 (A): CB 18.002 17.931 0.071 RESID 63 (G): CA 44.912 45.493 -0.581 RESID 64 (G): N 107.906 108.416 -0.510 RESID 64 (G): CA 44.751 46.417 -1.666 RESID 65 (A): N 125.759 123.501 2.258 RESID 65 (A): HA 4.394 4.704 -0.310 RESID 65 (A): CA 51.764 51.344 0.420 RESID 65 (A): CB 19.458 21.571 -2.113 RESID 66 (I): N 118.136 119.429 -1.293 RESID 66 (I): HA 4.705 4.935 -0.230 RESID 66 (I): CA 59.670 59.374 0.296 RESID 66 (I): CB 40.415 42.399 -1.984 RESID 67 (L): N 127.715 128.094 -0.379 RESID 67 (L): HA 4.728 5.069 -0.341 RESID 67 (L): CA 53.331 53.288 0.043 RESID 67 (L): CB 44.102 45.586 -1.484 RESID 68 (W): N 129.332 128.326 1.006 RESID 68 (W): HA 5.672 5.426 0.246 RESID 68 (W): CA 54.812 56.139 -1.327 RESID 68 (W): CB 29.742 31.307 -1.565 RESID 69 (A): N 124.233 123.035 1.198 RESID 69 (A): HA 5.243 4.991 0.252 RESID 69 (A): CA 49.203 51.340 -2.137 RESID 69 (A): CB 22.138 23.376 -1.238 RESID 70 (T): N 111.459 110.791 0.668 RESID 70 (T): HA 5.152 4.895 0.257 RESID 70 (T): CA 60.495 60.320 0.175 RESID 70 (T): CB 67.570 69.000 -1.430 RESID 71 (P): HA 4.165 4.551 -0.386 RESID 71 (P): CA 64.390 64.902 -0.512 RESID 72 (D): N 112.234 116.442 -4.208 RESID 72 (D): HA 4.505 4.742 -0.237 RESID 72 (D): CA 52.827 54.811 -1.984 RESID 73 (H): N 125.389 119.892 5.497 RESID 73 (H): HA 3.796 4.526 -0.730 RESID 73 (H): CA 58.310 56.765 1.545 RESID 73 (H): CB 32.385 30.509 1.876 RESID 74 (K): N 127.412 125.300 2.112 RESID 74 (K): HA 4.661 4.497 0.164 RESID 74 (K): CA 56.845 55.363 1.482 RESID 75 (V): N 125.726 123.914 1.812 RESID 75 (V): HA 4.754 4.704 0.050 RESID 75 (V): CA 60.739 61.101 -0.362 RESID 75 (V): CB 35.276 34.210 1.066 RESID 76 (L): N 129.759 129.889 -0.130 RESID 76 (L): HA 3.514 4.191 -0.677 RESID 76 (L): CA 55.222 54.331 0.891 RESID 76 (L): CB 39.052 41.943 -2.891 RESID 77 (T): N 116.138 116.914 -0.776 RESID 77 (T): HA 5.295 4.782 0.513 RESID 77 (T): CA 59.543 60.192 -0.649 RESID 78 (E): N 119.986 119.454 0.532 RESID 78 (E): HA 3.558 3.773 -0.215 RESID 78 (E): CA 57.551 58.060 -0.509 RESID 78 (E): CB 28.385 28.383 0.002 RESID 79 (Y): N 117.251 118.219 -0.968 RESID 79 (Y): HA 4.749 4.541 0.208 RESID 79 (Y): CA 55.553 58.052 -2.499 RESID 79 (Y): CB 37.935 38.962 -1.027 RESID 80 (G): N 106.884 107.309 -0.425 RESID 80 (G): CA 42.757 44.576 -1.819 RESID 81 (W): N 125.593 123.005 2.588 RESID 81 (W): HA 4.884 5.117 -0.233 RESID 81 (W): CA 57.790 57.371 0.419 RESID 81 (W): CB 29.255 30.705 -1.450 RESID 82 (R): N 124.625 122.270 2.355 RESID 82 (R): HA 4.773 4.981 -0.208 RESID 82 (R): CA 53.895 54.004 -0.109 RESID 83 (A): N 125.891 127.175 -1.284 RESID 83 (A): HA 4.293 4.262 0.031 RESID 83 (A): CA 51.686 52.478 -0.792 RESID 84 (A): N 125.790 126.133 -0.343 RESID 84 (A): HA 3.930 3.987 -0.057 RESID 84 (A): CB 17.269 18.536 -1.267 RESID 85 (G): N 102.306 105.378 -3.072 RESID 86 (E): N 117.564 118.225 -0.661 RESID 86 (E): HA 4.414 4.496 -0.082 RESID 86 (E): CA 55.233 55.607 -0.374 RESID 86 (E): CB 30.231 29.686 0.545 RESID 87 (L): N 119.746 122.518 -2.772 RESID 87 (L): HA 4.417 4.855 -0.438 RESID 87 (L): CA 54.274 53.230 1.044 RESID 87 (L): CB 41.471 43.715 -2.244 RESID 88 (R): N 120.899 122.741 -1.842 RESID 88 (R): HA 4.627 4.897 -0.270 RESID 88 (R): CA 52.594 53.777 -1.183 RESID 89 (K): N 119.795 124.095 -4.300 RESID 89 (K): HA 3.669 4.008 -0.339 RESID 89 (K): CA 57.770 58.009 -0.239 RESID 90 (G): N 115.070 112.974 2.096 RESID 90 (G): CA 44.499 45.345 -0.846 RESID 91 (D): N 121.652 122.084 -0.432 RESID 91 (D): HA 4.716 4.872 -0.156 RESID 91 (D): CA 55.866 53.710 2.156 RESID 92 (R): N 117.826 125.728 -7.902 RESID 92 (R): HA 5.241 4.988 0.253 RESID 92 (R): CA 54.976 55.836 -0.860 RESID 92 (R): CB 31.655 31.445 0.210 RESID 93 (V): N 115.034 118.190 -3.156 RESID 93 (V): HA 4.839 4.946 -0.107 RESID 93 (V): CA 58.222 59.363 -1.141 RESID 94 (A): N 126.192 124.779 1.413 RESID 94 (A): HA 4.271 4.088 0.183 RESID 94 (A): CA 50.975 51.808 -0.833 RESID 94 (A): CB 18.748 18.892 -0.144 RESID 95 (V): N 115.179 116.500 -1.321 RESID 95 (V): HA 5.317 4.956 0.361 RESID 95 (V): CA 57.154 58.819 -1.665 RESID 95 (V): CB 35.186 35.559 -0.373 RESID 96 (R): N 119.288 122.278 -2.990 RESID 96 (R): HA 4.230 4.918 -0.688 RESID 96 (R): CA 53.613 54.332 -0.719 RESID 96 (R): CB 31.697 32.952 -1.255 RESID 97 (D): N 131.180 125.913 5.267 RESID 97 (D): HA 4.415 4.814 -0.399 RESID 97 (D): CA 53.887 52.951 0.936 RESID 97 (D): CB 42.723 42.211 0.512 RESID 98 (V): N 126.152 126.217 -0.065 RESID 98 (V): HA 3.489 3.905 -0.416 RESID 98 (V): CA 64.431 64.331 0.100 RESID 98 (V): CB 31.047 31.816 -0.769 RESID 99 (E): N 118.883 121.530 -2.647 RESID 99 (E): HA 4.127 4.087 0.040 RESID 99 (E): CA 58.178 59.093 -0.915 RESID 99 (E): CB 29.591 29.907 -0.316 RESID 100 (T): N 106.301 107.936 -1.635 RESID 100 (T): HA 4.316 4.429 -0.113 RESID 100 (T): CA 61.407 62.117 -0.710 RESID 100 (T): CB 70.856 70.665 0.191 RESID 101 (G): N 111.204 111.909 -0.705 RESID 101 (G): CA 45.284 45.654 -0.370 RESID 102 (E): N 118.458 120.290 -1.832 RESID 102 (E): HA 4.301 4.490 -0.189 RESID 102 (E): CA 55.160 55.699 -0.539 RESID 102 (E): CB 31.769 31.049 0.720 RESID 103 (L): N 121.701 121.947 -0.246 RESID 103 (L): HA 4.716 4.374 0.342 RESID 103 (L): CA 54.930 54.219 0.711 RESID 103 (L): CB 42.346 42.503 -0.157 RESID 104 (R): N 127.157 122.873 4.284 RESID 104 (R): HA 4.403 4.819 -0.416 RESID 104 (R): CA 53.201 53.669 -0.468 RESID 104 (R): CB 32.989 34.387 -1.398 RESID 105 (Y): N 116.202 117.462 -1.260 RESID 105 (Y): HA 5.490 5.459 0.031 RESID 105 (Y): CA 56.831 56.784 0.047 RESID 105 (Y): CB 40.116 42.758 -2.642 RESID 106 (S): N 118.250 115.696 2.554 RESID 106 (S): HA 4.807 5.116 -0.309 RESID 106 (S): CA 55.888 57.433 -1.545 RESID 106 (S): CB 66.301 66.842 -0.541 RESID 107 (V): N 122.160 117.906 4.254 RESID 107 (V): HA 4.423 4.535 -0.112 RESID 107 (V): CA 61.369 61.012 0.357 RESID 107 (V): CB 33.633 33.269 0.364 RESID 108 (I): N 123.427 124.406 -0.979 RESID 108 (I): HA 4.100 4.239 -0.139 RESID 108 (I): CA 61.321 61.388 -0.067 RESID 108 (I): CB 37.408 38.195 -0.787 RESID 109 (R): N 130.207 126.472 3.735 RESID 109 (R): HA 4.254 4.456 -0.202 RESID 109 (R): CA 55.904 57.095 -1.191 RESID 110 (E): N 116.804 117.807 -1.003 RESID 110 (E): HA 4.274 4.681 -0.407 RESID 110 (E): CA 55.889 56.150 -0.261 RESID 110 (E): CB 33.186 33.585 -0.399 RESID 111 (V): N 125.709 127.372 -1.663 RESID 111 (V): HA 4.709 4.511 0.198 RESID 111 (V): CA 60.903 61.808 -0.905 RESID 111 (V): CB 31.927 32.993 -1.066 RESID 112 (L): N 132.638 129.081 3.557 RESID 112 (L): HA 4.741 4.850 -0.109 RESID 112 (L): CA 52.655 51.067 1.588 RESID 112 (L): CB 40.998 42.667 -1.669 RESID 113 (P): HA 4.532 4.575 -0.043 RESID 113 (P): CA 61.916 62.674 -0.758 RESID 113 (P): CB 32.608 32.316 0.292 RESID 114 (T): N 112.542 113.177 -0.635 RESID 114 (T): HA 4.973 4.496 0.477 RESID 114 (T): CA 61.865 61.642 0.223 RESID 114 (T): CB 69.345 70.094 -0.749 RESID 115 (R): N 123.213 120.776 2.437 RESID 115 (R): HA 4.694 4.946 -0.252 RESID 115 (R): CA 54.302 54.461 -0.159 RESID 115 (R): CB 32.684 32.985 -0.301 RESID 116 (R): N 119.004 120.203 -1.199 RESID 116 (R): HA 4.879 4.961 -0.082 RESID 116 (R): CA 54.554 55.614 -1.060 RESID 116 (R): CB 30.285 33.725 -3.440 RESID 117 (A): N 124.834 126.186 -1.352 RESID 117 (A): HA 4.599 4.739 -0.140 RESID 117 (A): CA 50.434 51.013 -0.579 RESID 117 (A): CB 23.139 22.738 0.401 RESID 118 (R): N 120.885 119.094 1.791 RESID 118 (R): HA 3.925 4.417 -0.492 RESID 118 (R): CA 57.559 56.810 0.749 RESID 118 (R): CB 30.409 30.875 -0.466 RESID 119 (T): N 111.492 113.049 -1.557 RESID 119 (T): HA 5.309 5.311 -0.002 RESID 119 (T): CA 60.071 59.293 0.778 RESID 119 (T): CB 72.737 71.851 0.886 RESID 120 (F): N 113.949 119.457 -5.508 RESID 120 (F): HA 5.311 5.495 -0.184 RESID 120 (F): CA 57.898 56.126 1.772 RESID 120 (F): CB 46.203 43.691 2.512 RESID 121 (D): N 118.841 119.284 -0.443 RESID 121 (D): HA 5.352 5.508 -0.156 RESID 121 (D): CA 55.227 53.139 2.088 RESID 121 (D): CB 47.673 44.167 3.506 RESID 122 (L): N 118.637 125.029 -6.392 RESID 122 (L): HA 4.809 5.382 -0.573 RESID 122 (L): CB 45.915 45.122 0.793 RESID 123 (E): N 118.694 124.961 -6.267 RESID 123 (E): HA 4.515 4.661 -0.146 RESID 123 (E): CA 54.697 55.658 -0.961 RESID 124 (V): N 129.259 128.179 1.080 RESID 124 (V): HA 4.065 4.005 0.060 RESID 124 (V): CA 61.193 62.634 -1.441 RESID 124 (V): CB 33.607 31.022 2.585 RESID 125 (E): N 128.432 128.288 0.144 RESID 125 (E): HA 3.672 4.101 -0.429 RESID 125 (E): CA 58.494 59.857 -1.363 RESID 125 (E): CB 30.552 29.333 1.219 RESID 126 (E): N 120.993 121.474 -0.481 RESID 126 (E): HA 3.570 4.325 -0.755 RESID 126 (E): CA 61.229 57.139 4.090 RESID 126 (E): CB 29.621 31.991 -2.370 RESID 127 (L): N 120.945 119.578 1.367 RESID 127 (L): HA 4.205 4.383 -0.178 RESID 127 (L): CA 55.681 53.856 1.825 RESID 128 (H): HA 4.584 4.339 0.245 RESID 128 (H): CA 54.566 57.480 -2.914 RESID 128 (H): CB 26.062 29.518 -3.456 RESID 129 (T): N 105.639 114.864 -9.225 RESID 129 (T): HA 4.899 4.883 0.016 RESID 129 (T): CA 58.380 61.208 -2.828 RESID 129 (T): CB 72.980 71.016 1.964 RESID 130 (L): N 111.598 120.815 -9.217 RESID 130 (L): HA 5.537 5.237 0.300 RESID 130 (L): CA 54.683 53.776 0.907 RESID 130 (L): CB 44.277 45.075 -0.798 RESID 131 (V): N 119.670 120.970 -1.300 RESID 131 (V): HA 4.830 4.779 0.051 RESID 131 (V): CA 61.285 60.775 0.510 RESID 131 (V): CB 30.272 33.068 -2.796 RESID 132 (A): N 134.824 129.777 5.047 RESID 132 (A): HA 4.931 4.878 0.053 RESID 132 (A): CA 49.999 50.644 -0.645 RESID 132 (A): CB 21.422 21.345 0.077 RESID 133 (E): N 118.979 124.899 -5.920 RESID 133 (E): HA 3.826 4.075 -0.249 RESID 133 (E): CA 57.065 57.697 -0.632 RESID 133 (E): CB 26.406 28.302 -1.896 RESID 134 (G): N 100.017 104.373 -4.356 RESID 134 (G): CA 45.352 45.448 -0.096 RESID 135 (V): N 122.381 121.508 0.873 RESID 135 (V): HA 4.560 4.120 0.440 RESID 135 (V): CA 60.885 62.065 -1.180 RESID 135 (V): CB 32.542 32.733 -0.191 RESID 136 (V): N 126.302 126.486 -0.184 RESID 136 (V): HA 4.254 4.830 -0.576 RESID 136 (V): CA 63.608 61.572 2.036 RESID 136 (V): CB 30.519 32.816 -2.297 RESID 137 (V): N 118.757 120.588 -1.831 RESID 137 (V): HA 5.743 5.164 0.579 RESID 137 (V): CA 58.252 59.807 -1.555 RESID 137 (V): CB 36.378 36.011 0.367 RESID 138 (H): N 120.902 124.080 -3.178 RESID 138 (H): HA 4.434 4.389 0.045 RESID 138 (H): CA 56.439 57.652 -1.213 RESID 138 (H): CB 30.583 30.259 0.324 N HA C CA CB H RESID 2 (L): 9999.999 -0.070 9999.999 -0.150 -0.231 9999.999 RESID 3 (A): 9999.999 -0.035 9999.999 0.927 1.627 9999.999 RESID 4 (E): 9999.999 -0.023 9999.999 -1.397 2.399 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.026 9999.999 9999.999 RESID 6 (T): 9999.999 0.056 9999.999 1.384 -0.444 9999.999 RESID 7 (R): 9999.999 0.190 9999.999 -0.348 9999.999 9999.999 RESID 8 (I): 9999.999 -0.145 9999.999 -1.249 -0.144 9999.999 RESID 9 (F): 9999.999 0.089 9999.999 -0.794 0.614 9999.999 RESID 10 (D): 9999.999 0.404 9999.999 0.210 1.174 9999.999 RESID 11 (P): 9999.999 -0.574 9999.999 -2.793 -1.009 9999.999 RESID 12 (V): 9999.999 -0.126 9999.999 -0.769 9999.999 9999.999 RESID 13 (T): 9999.999 0.106 9999.999 -3.462 0.132 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 0.278 9999.999 9999.999 RESID 15 (T): 9999.999 -0.229 9999.999 0.503 -1.163 9999.999 RESID 16 (T): 9999.999 0.498 9999.999 -0.555 0.338 9999.999 RESID 17 (H): 9999.999 -0.472 9999.999 -0.016 2.886 9999.999 RESID 18 (R): 9999.999 0.227 9999.999 -0.669 -1.938 9999.999 RESID 19 (I): 9999.999 -0.173 9999.999 1.921 0.167 9999.999 RESID 20 (E): 9999.999 -0.788 9999.999 -1.142 0.020 9999.999 RESID 21 (D): 9999.999 0.164 9999.999 -0.928 -0.585 9999.999 RESID 22 (V): 9999.999 -0.185 9999.999 -0.675 -0.145 9999.999 RESID 23 (V): 9999.999 0.200 9999.999 -0.061 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.067 9999.999 9999.999 RESID 26 (R): 9999.999 -1.565 9999.999 -1.167 -1.527 9999.999 RESID 27 (K): 9999.999 -0.209 9999.999 9999.999 0.721 9999.999 RESID 28 (P): 9999.999 0.017 9999.999 -2.110 -4.364 9999.999 RESID 29 (I): 9999.999 0.222 9999.999 -0.157 -0.458 9999.999 RESID 30 (H): 9999.999 -0.237 9999.999 1.822 -3.213 9999.999 RESID 31 (V): 9999.999 0.359 9999.999 -1.666 -2.195 9999.999 RESID 32 (V): 9999.999 -0.564 9999.999 2.011 9999.999 9999.999 RESID 33 (A): 9999.999 -0.750 9999.999 -0.423 -0.115 9999.999 RESID 34 (A): 9999.999 -0.214 9999.999 -0.592 9999.999 9999.999 RESID 35 (A): 9999.999 -0.091 9999.999 0.228 -1.511 9999.999 RESID 36 (K): 9999.999 0.158 9999.999 -0.027 9999.999 9999.999 RESID 37 (D): 9999.999 -0.184 9999.999 -1.656 -1.859 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.979 9999.999 9999.999 RESID 39 (T): 9999.999 -0.287 9999.999 0.827 -0.038 9999.999 RESID 40 (L): 9999.999 0.223 9999.999 -1.030 -1.096 9999.999 RESID 41 (H): 9999.999 -0.343 9999.999 -0.182 1.808 9999.999 RESID 42 (A): 9999.999 1.030 9999.999 -1.623 -0.658 9999.999 RESID 43 (R): 9999.999 0.288 9999.999 -2.047 2.232 9999.999 RESID 44 (P): 9999.999 0.424 9999.999 -0.339 0.265 9999.999 RESID 45 (V): 9999.999 -0.296 9999.999 1.115 -2.440 9999.999 RESID 46 (V): 9999.999 0.064 9999.999 -1.997 1.263 9999.999 RESID 47 (S): 9999.999 0.136 9999.999 -2.810 1.823 9999.999 RESID 48 (W): 9999.999 -0.782 9999.999 2.896 1.793 9999.999 RESID 49 (F): 9999.999 0.078 9999.999 -0.532 -2.429 9999.999 RESID 50 (D): 9999.999 -0.813 9999.999 0.337 -1.300 9999.999 RESID 51 (Q): 9999.999 0.347 9999.999 0.096 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.303 9999.999 9999.999 RESID 53 (T): 9999.999 -0.100 9999.999 -0.222 -1.835 9999.999 RESID 54 (R): 9999.999 -0.238 9999.999 -0.341 1.106 9999.999 RESID 55 (D): 9999.999 -0.281 9999.999 -0.513 -0.345 9999.999 RESID 56 (V): 9999.999 -0.172 9999.999 -0.484 -1.097 9999.999 RESID 57 (I): 9999.999 -0.313 9999.999 -0.623 1.007 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.528 9999.999 9999.999 RESID 59 (L): 9999.999 -0.121 9999.999 -1.301 -0.359 9999.999 RESID 60 (R): 9999.999 0.093 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 -0.041 9999.999 -1.331 -1.059 9999.999 RESID 62 (A): 9999.999 0.107 9999.999 0.753 0.071 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.581 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.666 9999.999 9999.999 RESID 65 (A): 9999.999 -0.310 9999.999 0.420 -2.113 9999.999 RESID 66 (I): 9999.999 -0.230 9999.999 0.296 -1.984 9999.999 RESID 67 (L): 9999.999 -0.341 9999.999 0.043 -1.484 9999.999 RESID 68 (W): 9999.999 0.246 9999.999 -1.327 -1.565 9999.999 RESID 69 (A): 9999.999 0.252 9999.999 -2.137 -1.238 9999.999 RESID 70 (T): 9999.999 0.257 9999.999 0.175 -1.430 9999.999 RESID 71 (P): 9999.999 -0.386 9999.999 -0.512 9999.999 9999.999 RESID 72 (D): 9999.999 -0.237 9999.999 -1.984 9999.999 9999.999 RESID 73 (H): 9999.999 -0.730 9999.999 1.545 1.876 9999.999 RESID 74 (K): 9999.999 0.164 9999.999 1.482 9999.999 9999.999 RESID 75 (V): 9999.999 0.050 9999.999 -0.362 1.066 9999.999 RESID 76 (L): 9999.999 -0.677 9999.999 0.891 -2.891 9999.999 RESID 77 (T): 9999.999 0.513 9999.999 -0.649 9999.999 9999.999 RESID 78 (E): 9999.999 -0.215 9999.999 -0.509 0.002 9999.999 RESID 79 (Y): 9999.999 0.208 9999.999 -2.499 -1.027 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.819 9999.999 9999.999 RESID 81 (W): 9999.999 -0.233 9999.999 0.419 -1.450 9999.999 RESID 82 (R): 9999.999 -0.208 9999.999 -0.109 9999.999 9999.999 RESID 83 (A): 9999.999 0.031 9999.999 -0.792 9999.999 9999.999 RESID 84 (A): 9999.999 -0.057 9999.999 9999.999 -1.267 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.082 9999.999 -0.374 0.545 9999.999 RESID 87 (L): 9999.999 -0.438 9999.999 1.044 -2.244 9999.999 RESID 88 (R): 9999.999 -0.270 9999.999 -1.183 9999.999 9999.999 RESID 89 (K): 9999.999 -0.339 9999.999 -0.239 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.846 9999.999 9999.999 RESID 91 (D): 9999.999 -0.156 9999.999 2.156 9999.999 9999.999 RESID 92 (R): 9999.999 0.253 9999.999 -0.860 0.210 9999.999 RESID 93 (V): 9999.999 -0.107 9999.999 -1.141 9999.999 9999.999 RESID 94 (A): 9999.999 0.183 9999.999 -0.833 -0.144 9999.999 RESID 95 (V): 9999.999 0.361 9999.999 -1.665 -0.373 9999.999 RESID 96 (R): 9999.999 -0.688 9999.999 -0.719 -1.255 9999.999 RESID 97 (D): 9999.999 -0.399 9999.999 0.936 0.512 9999.999 RESID 98 (V): 9999.999 -0.416 9999.999 0.100 -0.769 9999.999 RESID 99 (E): 9999.999 0.040 9999.999 -0.915 -0.316 9999.999 RESID 100 (T): 9999.999 -0.113 9999.999 -0.710 0.191 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.370 9999.999 9999.999 RESID 102 (E): 9999.999 -0.189 9999.999 -0.539 0.720 9999.999 RESID 103 (L): 9999.999 0.342 9999.999 0.711 -0.157 9999.999 RESID 104 (R): 9999.999 -0.416 9999.999 -0.468 -1.398 9999.999 RESID 105 (Y): 9999.999 0.031 9999.999 0.047 -2.642 9999.999 RESID 106 (S): 9999.999 -0.309 9999.999 -1.545 -0.541 9999.999 RESID 107 (V): 9999.999 -0.112 9999.999 0.357 0.364 9999.999 RESID 108 (I): 9999.999 -0.139 9999.999 -0.067 -0.787 9999.999 RESID 109 (R): 9999.999 -0.202 9999.999 -1.191 9999.999 9999.999 RESID 110 (E): 9999.999 -0.407 9999.999 -0.261 -0.399 9999.999 RESID 111 (V): 9999.999 0.198 9999.999 -0.905 -1.066 9999.999 RESID 112 (L): 9999.999 -0.109 9999.999 1.588 -1.669 9999.999 RESID 113 (P): 9999.999 -0.043 9999.999 -0.758 0.292 9999.999 RESID 114 (T): 9999.999 0.477 9999.999 0.223 -0.749 9999.999 RESID 115 (R): 9999.999 -0.252 9999.999 -0.159 -0.301 9999.999 RESID 116 (R): 9999.999 -0.082 9999.999 -1.060 -3.440 9999.999 RESID 117 (A): 9999.999 -0.140 9999.999 -0.579 0.401 9999.999 RESID 118 (R): 9999.999 -0.492 9999.999 0.749 -0.466 9999.999 RESID 119 (T): 9999.999 -0.002 9999.999 0.778 0.886 9999.999 RESID 120 (F): 9999.999 -0.184 9999.999 1.772 2.512 9999.999 RESID 121 (D): 9999.999 -0.156 9999.999 2.088 3.506 9999.999 RESID 122 (L): 9999.999 -0.573 9999.999 9999.999 0.793 9999.999 RESID 123 (E): 9999.999 -0.146 9999.999 -0.961 9999.999 9999.999 RESID 124 (V): 9999.999 0.060 9999.999 -1.441 2.585 9999.999 RESID 125 (E): 9999.999 -0.429 9999.999 -1.363 1.219 9999.999 RESID 126 (E): 9999.999 -0.755 9999.999 4.090 -2.370 9999.999 RESID 127 (L): 9999.999 -0.178 9999.999 1.825 9999.999 9999.999 RESID 128 (H): 9999.999 0.245 9999.999 -2.914 -3.456 9999.999 RESID 129 (T): 9999.999 0.016 9999.999 -2.828 1.964 9999.999 RESID 130 (L): 9999.999 0.300 9999.999 0.907 -0.798 9999.999 RESID 131 (V): 9999.999 0.051 9999.999 0.510 -2.796 9999.999 RESID 132 (A): 9999.999 0.053 9999.999 -0.645 0.077 9999.999 RESID 133 (E): 9999.999 -0.249 9999.999 -0.632 -1.896 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.096 9999.999 9999.999 RESID 135 (V): 9999.999 0.440 9999.999 -1.180 -0.191 9999.999 RESID 136 (V): 9999.999 -0.576 9999.999 2.036 -2.297 9999.999 RESID 137 (V): 9999.999 0.579 9999.999 -1.555 0.367 9999.999 RESID 138 (H): 9999.999 0.045 9999.999 -1.213 0.324 9999.999 RMS(OBS, PRED) for N (n=130): 3.49281 ppm Std.dev. of prediction error for HA: 0.369905 ppm Average of prediction error for HA: 0.0949762 (> 3*0.369905/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.381983 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.22651 ppm Average of prediction error for CA: 0.356838 (> 3*1.22651/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.27774 ppm RMS(OBS, PRED) for CB (n=102): 1.55909 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 19: Atom Original SPARTA Difference RESID 2 (L): N 122.945 122.078 0.867 RESID 2 (L): HA 5.005 5.115 -0.110 RESID 2 (L): CA 53.355 53.463 -0.108 RESID 2 (L): CB 43.858 44.989 -1.131 RESID 3 (A): N 121.232 127.455 -6.223 RESID 3 (A): HA 4.730 4.668 0.062 RESID 3 (A): CA 52.302 51.694 0.608 RESID 3 (A): CB 21.769 19.696 2.073 RESID 4 (E): N 121.283 121.774 -0.491 RESID 4 (E): HA 4.074 4.148 -0.074 RESID 4 (E): CA 57.136 58.447 -1.311 RESID 4 (E): CB 31.847 29.624 2.223 RESID 5 (G): N 119.858 115.151 4.707 RESID 5 (G): CA 44.157 45.200 -1.043 RESID 6 (T): N 117.099 116.814 0.285 RESID 6 (T): HA 4.301 4.230 0.071 RESID 6 (T): CA 65.228 63.834 1.394 RESID 6 (T): CB 68.654 69.146 -0.492 RESID 7 (R): N 130.107 127.195 2.912 RESID 7 (R): HA 4.878 4.815 0.063 RESID 7 (R): CA 55.868 55.802 0.066 RESID 8 (I): N 123.872 124.975 -1.103 RESID 8 (I): HA 4.531 4.738 -0.207 RESID 8 (I): CA 59.240 60.082 -0.842 RESID 8 (I): CB 40.450 38.791 1.659 RESID 9 (F): N 129.317 129.150 0.167 RESID 9 (F): HA 4.832 4.880 -0.048 RESID 9 (F): CA 56.960 58.026 -1.066 RESID 9 (F): CB 40.542 39.907 0.635 RESID 10 (D): N 128.073 127.771 0.302 RESID 10 (D): HA 5.529 5.088 0.441 RESID 10 (D): CA 49.160 49.191 -0.031 RESID 10 (D): CB 43.037 41.920 1.117 RESID 11 (P): HA 3.974 4.552 -0.578 RESID 11 (P): CA 62.348 65.444 -3.096 RESID 11 (P): CB 30.977 32.100 -1.123 RESID 12 (V): N 124.105 116.186 7.919 RESID 12 (V): HA 3.591 3.726 -0.135 RESID 12 (V): CA 64.849 65.941 -1.092 RESID 13 (T): N 107.133 109.425 -2.292 RESID 13 (T): HA 4.228 4.235 -0.007 RESID 13 (T): CA 60.944 62.806 -1.862 RESID 13 (T): CB 69.447 70.297 -0.850 RESID 14 (G): N 112.897 111.887 1.010 RESID 14 (G): CA 45.650 45.655 -0.005 RESID 15 (T): N 117.286 114.506 2.780 RESID 15 (T): HA 4.276 4.573 -0.297 RESID 15 (T): CA 61.382 58.988 2.394 RESID 15 (T): CB 70.037 70.684 -0.647 RESID 16 (T): N 120.518 117.947 2.571 RESID 16 (T): HA 4.911 4.629 0.282 RESID 16 (T): CA 62.321 61.729 0.592 RESID 16 (T): CB 69.184 69.420 -0.236 RESID 17 (H): N 127.011 125.718 1.293 RESID 17 (H): HA 4.586 5.113 -0.527 RESID 17 (H): CA 54.406 54.434 -0.028 RESID 17 (H): CB 35.299 32.552 2.747 RESID 18 (R): N 120.890 121.776 -0.886 RESID 18 (R): HA 4.679 4.532 0.147 RESID 18 (R): CA 54.802 54.892 -0.090 RESID 18 (R): CB 29.657 31.827 -2.170 RESID 19 (I): N 125.005 126.742 -1.737 RESID 19 (I): HA 3.696 3.862 -0.166 RESID 19 (I): CA 66.021 63.996 2.025 RESID 19 (I): CB 37.936 37.802 0.134 RESID 20 (E): N 123.813 119.299 4.514 RESID 20 (E): HA 2.787 3.603 -0.816 RESID 20 (E): CA 57.675 58.685 -1.010 RESID 20 (E): CB 28.945 29.098 -0.153 RESID 21 (D): N 123.330 120.802 2.528 RESID 21 (D): HA 4.489 4.332 0.157 RESID 21 (D): CA 55.734 56.638 -0.904 RESID 21 (D): CB 40.038 40.639 -0.601 RESID 22 (V): N 121.407 119.771 1.636 RESID 22 (V): HA 3.303 3.464 -0.161 RESID 22 (V): CA 65.768 66.445 -0.677 RESID 22 (V): CB 31.327 31.469 -0.142 RESID 23 (V): N 116.800 120.455 -3.655 RESID 23 (V): HA 3.928 3.665 0.263 RESID 23 (V): CA 66.310 66.255 0.055 RESID 24 (G): N 120.577 108.294 12.283 RESID 25 (G): N 103.034 108.157 -5.123 RESID 25 (G): CA 43.755 44.730 -0.975 RESID 26 (R): N 122.306 116.406 5.900 RESID 26 (R): HA 1.544 3.211 -1.667 RESID 26 (R): CA 55.119 56.222 -1.103 RESID 26 (R): CB 26.620 27.364 -0.744 RESID 27 (K): N 115.887 119.588 -3.701 RESID 27 (K): HA 4.168 4.444 -0.276 RESID 27 (K): CB 33.503 32.629 0.874 RESID 28 (P): HA 5.145 4.649 0.496 RESID 28 (P): CA 61.507 63.777 -2.270 RESID 28 (P): CB 27.787 31.490 -3.703 RESID 29 (I): N 116.657 118.697 -2.040 RESID 29 (I): HA 4.443 4.239 0.204 RESID 29 (I): CA 60.723 60.777 -0.054 RESID 29 (I): CB 38.563 39.113 -0.550 RESID 30 (H): N 118.274 119.425 -1.151 RESID 30 (H): HA 5.152 5.338 -0.186 RESID 30 (H): CA 55.902 54.166 1.736 RESID 30 (H): CB 30.925 34.381 -3.456 RESID 31 (V): N 107.262 115.747 -8.485 RESID 31 (V): HA 5.212 4.923 0.289 RESID 31 (V): CA 57.692 59.176 -1.484 RESID 31 (V): CB 34.153 36.363 -2.210 RESID 32 (V): N 119.900 122.752 -2.852 RESID 32 (V): HA 4.246 4.519 -0.273 RESID 32 (V): CA 62.504 62.424 0.080 RESID 33 (A): N 128.967 130.313 -1.346 RESID 33 (A): HA 4.522 5.449 -0.927 RESID 33 (A): CA 49.594 50.448 -0.854 RESID 33 (A): CB 23.635 22.516 1.119 RESID 34 (A): N 121.236 120.984 0.252 RESID 34 (A): HA 5.207 5.306 -0.099 RESID 34 (A): CA 49.704 50.669 -0.965 RESID 35 (A): N 125.943 123.640 2.303 RESID 35 (A): HA 4.633 4.765 -0.132 RESID 35 (A): CA 50.168 49.989 0.179 RESID 35 (A): CB 20.121 21.987 -1.866 RESID 36 (K): N 121.159 118.228 2.931 RESID 36 (K): HA 4.272 4.174 0.098 RESID 36 (K): CA 58.723 58.583 0.140 RESID 37 (D): N 115.815 117.575 -1.760 RESID 37 (D): HA 4.526 4.725 -0.199 RESID 37 (D): CA 52.534 54.099 -1.565 RESID 37 (D): CB 39.654 41.515 -1.861 RESID 38 (G): N 107.649 107.832 -0.183 RESID 38 (G): CA 45.025 45.737 -0.712 RESID 39 (T): N 110.428 112.934 -2.506 RESID 39 (T): HA 4.265 4.322 -0.057 RESID 39 (T): CA 60.883 60.705 0.178 RESID 39 (T): CB 70.144 70.326 -0.182 RESID 40 (L): N 120.829 125.475 -4.646 RESID 40 (L): HA 5.312 5.167 0.145 RESID 40 (L): CA 53.146 54.113 -0.967 RESID 40 (L): CB 41.870 43.483 -1.613 RESID 41 (H): N 120.175 120.488 -0.313 RESID 41 (H): HA 4.622 4.961 -0.339 RESID 41 (H): CA 54.675 54.896 -0.221 RESID 41 (H): CB 35.374 33.488 1.886 RESID 42 (A): N 125.084 125.777 -0.693 RESID 42 (A): HA 5.530 4.517 1.013 RESID 42 (A): CA 50.934 52.362 -1.428 RESID 42 (A): CB 18.920 19.487 -0.567 RESID 43 (R): N 124.440 121.760 2.680 RESID 43 (R): HA 5.177 4.892 0.285 RESID 43 (R): CA 50.736 52.792 -2.056 RESID 43 (R): CB 35.105 33.206 1.899 RESID 44 (P): HA 4.506 4.109 0.397 RESID 44 (P): CA 61.661 62.055 -0.394 RESID 44 (P): CB 32.437 32.138 0.299 RESID 45 (V): N 119.113 120.250 -1.137 RESID 45 (V): HA 4.195 4.212 -0.017 RESID 45 (V): CA 61.770 61.491 0.279 RESID 45 (V): CB 32.099 32.794 -0.695 RESID 46 (V): N 114.811 119.691 -4.880 RESID 46 (V): HA 4.117 4.312 -0.195 RESID 46 (V): CA 59.689 60.841 -1.152 RESID 46 (V): CB 33.207 33.277 -0.070 RESID 47 (S): N 113.271 114.821 -1.550 RESID 47 (S): HA 3.992 4.323 -0.331 RESID 47 (S): CA 56.916 56.899 0.017 RESID 47 (S): CB 65.285 66.108 -0.823 RESID 48 (W): N 120.998 124.406 -3.408 RESID 48 (W): HA 4.518 5.224 -0.706 RESID 48 (W): CA 58.275 55.756 2.519 RESID 48 (W): CB 32.474 31.900 0.574 RESID 49 (F): N 120.098 122.173 -2.075 RESID 49 (F): HA 5.159 5.085 0.074 RESID 49 (F): CA 55.741 56.263 -0.522 RESID 49 (F): CB 40.992 43.431 -2.439 RESID 50 (D): N 127.259 121.647 5.612 RESID 50 (D): HA 4.829 5.203 -0.374 RESID 50 (D): CA 53.464 53.711 -0.247 RESID 50 (D): CB 40.713 41.828 -1.115 RESID 51 (Q): N 123.758 121.701 2.057 RESID 51 (Q): HA 4.902 4.543 0.359 RESID 51 (Q): CA 55.613 55.934 -0.321 RESID 52 (G): N 108.682 107.741 0.941 RESID 52 (G): CA 44.063 44.641 -0.578 RESID 53 (T): N 118.925 115.913 3.012 RESID 53 (T): HA 4.734 4.739 -0.005 RESID 53 (T): CA 62.734 63.314 -0.580 RESID 53 (T): CB 67.881 69.223 -1.342 RESID 54 (R): N 125.981 124.700 1.281 RESID 54 (R): HA 4.677 4.906 -0.229 RESID 54 (R): CA 53.580 54.001 -0.421 RESID 54 (R): CB 35.619 34.690 0.929 RESID 55 (D): N 119.621 120.728 -1.107 RESID 55 (D): HA 4.973 5.357 -0.384 RESID 55 (D): CA 54.236 53.883 0.353 RESID 55 (D): CB 40.704 42.176 -1.472 RESID 56 (V): N 114.565 118.115 -3.550 RESID 56 (V): HA 4.804 4.955 -0.151 RESID 56 (V): CA 58.672 59.220 -0.548 RESID 56 (V): CB 34.813 35.898 -1.085 RESID 57 (I): N 114.855 120.653 -5.798 RESID 57 (I): HA 4.740 5.099 -0.359 RESID 57 (I): CA 58.799 59.396 -0.597 RESID 57 (I): CB 41.197 40.370 0.827 RESID 58 (G): N 107.378 109.399 -2.021 RESID 58 (G): CA 43.036 43.343 -0.307 RESID 59 (L): N 124.061 124.959 -0.898 RESID 59 (L): HA 4.677 4.764 -0.087 RESID 59 (L): CA 52.282 53.593 -1.311 RESID 59 (L): CB 42.668 43.131 -0.463 RESID 60 (R): N 124.178 125.116 -0.938 RESID 60 (R): HA 4.799 4.720 0.079 RESID 61 (I): N 128.222 127.499 0.723 RESID 61 (I): HA 4.492 4.448 0.044 RESID 61 (I): CA 58.741 59.917 -1.176 RESID 61 (I): CB 37.622 38.877 -1.255 RESID 62 (A): N 128.005 131.745 -3.740 RESID 62 (A): HA 4.108 3.972 0.136 RESID 62 (A): CA 54.129 53.398 0.731 RESID 62 (A): CB 18.002 17.993 0.009 RESID 63 (G): CA 44.912 45.535 -0.623 RESID 64 (G): N 107.906 108.477 -0.571 RESID 64 (G): CA 44.751 45.927 -1.176 RESID 65 (A): N 125.759 124.006 1.753 RESID 65 (A): HA 4.394 4.634 -0.240 RESID 65 (A): CA 51.764 51.327 0.437 RESID 65 (A): CB 19.458 21.235 -1.777 RESID 66 (I): N 118.136 119.393 -1.257 RESID 66 (I): HA 4.705 4.990 -0.285 RESID 66 (I): CA 59.670 59.420 0.250 RESID 66 (I): CB 40.415 42.243 -1.828 RESID 67 (L): N 127.715 127.373 0.342 RESID 67 (L): HA 4.728 4.905 -0.177 RESID 67 (L): CA 53.331 53.324 0.007 RESID 67 (L): CB 44.102 45.428 -1.326 RESID 68 (W): N 129.332 128.424 0.908 RESID 68 (W): HA 5.672 5.383 0.289 RESID 68 (W): CA 54.812 56.298 -1.486 RESID 68 (W): CB 29.742 30.877 -1.135 RESID 69 (A): N 124.233 123.659 0.574 RESID 69 (A): HA 5.243 4.865 0.378 RESID 69 (A): CA 49.203 51.257 -2.054 RESID 69 (A): CB 22.138 23.094 -0.956 RESID 70 (T): N 111.459 110.991 0.468 RESID 70 (T): HA 5.152 4.889 0.263 RESID 70 (T): CA 60.495 60.322 0.173 RESID 70 (T): CB 67.570 69.030 -1.460 RESID 71 (P): HA 4.165 4.523 -0.358 RESID 71 (P): CA 64.390 64.885 -0.495 RESID 72 (D): N 112.234 116.480 -4.246 RESID 72 (D): HA 4.505 4.795 -0.290 RESID 72 (D): CA 52.827 54.464 -1.637 RESID 73 (H): N 125.389 120.011 5.378 RESID 73 (H): HA 3.796 4.491 -0.695 RESID 73 (H): CA 58.310 56.530 1.780 RESID 73 (H): CB 32.385 30.571 1.814 RESID 74 (K): N 127.412 125.955 1.457 RESID 74 (K): HA 4.661 4.623 0.038 RESID 74 (K): CA 56.845 56.312 0.533 RESID 75 (V): N 125.726 125.400 0.326 RESID 75 (V): HA 4.754 4.893 -0.139 RESID 75 (V): CA 60.739 61.413 -0.674 RESID 75 (V): CB 35.276 34.229 1.047 RESID 76 (L): N 129.759 129.934 -0.175 RESID 76 (L): HA 3.514 4.247 -0.733 RESID 76 (L): CA 55.222 54.143 1.079 RESID 76 (L): CB 39.052 42.501 -3.449 RESID 77 (T): N 116.138 117.153 -1.015 RESID 77 (T): HA 5.295 4.881 0.414 RESID 77 (T): CA 59.543 60.244 -0.701 RESID 78 (E): N 119.986 119.629 0.357 RESID 78 (E): HA 3.558 3.707 -0.149 RESID 78 (E): CA 57.551 58.389 -0.838 RESID 78 (E): CB 28.385 28.602 -0.217 RESID 79 (Y): N 117.251 118.130 -0.879 RESID 79 (Y): HA 4.749 4.554 0.195 RESID 79 (Y): CA 55.553 58.063 -2.510 RESID 79 (Y): CB 37.935 39.007 -1.072 RESID 80 (G): N 106.884 107.350 -0.466 RESID 80 (G): CA 42.757 44.336 -1.579 RESID 81 (W): N 125.593 123.084 2.509 RESID 81 (W): HA 4.884 5.268 -0.384 RESID 81 (W): CA 57.790 57.741 0.049 RESID 81 (W): CB 29.255 30.632 -1.377 RESID 82 (R): N 124.625 122.639 1.986 RESID 82 (R): HA 4.773 5.007 -0.234 RESID 82 (R): CA 53.895 54.095 -0.200 RESID 83 (A): N 125.891 127.629 -1.738 RESID 83 (A): HA 4.293 4.432 -0.139 RESID 83 (A): CA 51.686 52.739 -1.053 RESID 84 (A): N 125.790 126.899 -1.109 RESID 84 (A): HA 3.930 4.235 -0.305 RESID 84 (A): CB 17.269 18.527 -1.258 RESID 85 (G): N 102.306 107.667 -5.361 RESID 86 (E): N 117.564 115.963 1.601 RESID 86 (E): HA 4.414 4.519 -0.105 RESID 86 (E): CA 55.233 55.590 -0.357 RESID 86 (E): CB 30.231 30.815 -0.584 RESID 87 (L): N 119.746 123.081 -3.335 RESID 87 (L): HA 4.417 4.201 0.216 RESID 87 (L): CA 54.274 55.132 -0.858 RESID 87 (L): CB 41.471 42.255 -0.784 RESID 88 (R): N 120.899 122.577 -1.678 RESID 88 (R): HA 4.627 4.883 -0.256 RESID 88 (R): CA 52.594 54.097 -1.503 RESID 89 (K): N 119.795 125.725 -5.930 RESID 89 (K): HA 3.669 3.953 -0.284 RESID 89 (K): CA 57.770 58.299 -0.529 RESID 90 (G): N 115.070 114.323 0.747 RESID 90 (G): CA 44.499 45.391 -0.892 RESID 91 (D): N 121.652 121.706 -0.054 RESID 91 (D): HA 4.716 4.707 0.009 RESID 91 (D): CA 55.866 54.506 1.360 RESID 92 (R): N 117.826 123.281 -5.455 RESID 92 (R): HA 5.241 5.101 0.140 RESID 92 (R): CA 54.976 55.743 -0.767 RESID 92 (R): CB 31.655 31.477 0.178 RESID 93 (V): N 115.034 118.427 -3.393 RESID 93 (V): HA 4.839 4.917 -0.078 RESID 93 (V): CA 58.222 58.987 -0.765 RESID 94 (A): N 126.192 124.962 1.230 RESID 94 (A): HA 4.271 3.882 0.389 RESID 94 (A): CA 50.975 52.019 -1.044 RESID 94 (A): CB 18.748 18.844 -0.096 RESID 95 (V): N 115.179 116.508 -1.329 RESID 95 (V): HA 5.317 5.180 0.137 RESID 95 (V): CA 57.154 58.744 -1.590 RESID 95 (V): CB 35.186 35.650 -0.464 RESID 96 (R): N 119.288 122.577 -3.289 RESID 96 (R): HA 4.230 4.782 -0.552 RESID 96 (R): CA 53.613 54.751 -1.138 RESID 96 (R): CB 31.697 32.072 -0.375 RESID 97 (D): N 131.180 125.966 5.214 RESID 97 (D): HA 4.415 4.787 -0.372 RESID 97 (D): CA 53.887 52.747 1.140 RESID 97 (D): CB 42.723 42.352 0.371 RESID 98 (V): N 126.152 126.066 0.086 RESID 98 (V): HA 3.489 3.894 -0.405 RESID 98 (V): CA 64.431 64.204 0.227 RESID 98 (V): CB 31.047 31.868 -0.821 RESID 99 (E): N 118.883 121.650 -2.767 RESID 99 (E): HA 4.127 4.093 0.034 RESID 99 (E): CA 58.178 59.202 -1.024 RESID 99 (E): CB 29.591 29.651 -0.060 RESID 100 (T): N 106.301 109.243 -2.942 RESID 100 (T): HA 4.316 4.414 -0.098 RESID 100 (T): CA 61.407 62.102 -0.695 RESID 100 (T): CB 70.856 70.594 0.262 RESID 101 (G): N 111.204 111.842 -0.638 RESID 101 (G): CA 45.284 45.437 -0.153 RESID 102 (E): N 118.458 120.700 -2.242 RESID 102 (E): HA 4.301 4.358 -0.057 RESID 102 (E): CA 55.160 56.236 -1.076 RESID 102 (E): CB 31.769 31.045 0.724 RESID 103 (L): N 121.701 120.314 1.387 RESID 103 (L): HA 4.716 4.782 -0.066 RESID 103 (L): CA 54.930 53.929 1.001 RESID 103 (L): CB 42.346 42.592 -0.246 RESID 104 (R): N 127.157 120.983 6.174 RESID 104 (R): HA 4.403 4.805 -0.402 RESID 104 (R): CA 53.201 53.504 -0.303 RESID 104 (R): CB 32.989 34.068 -1.079 RESID 105 (Y): N 116.202 117.803 -1.601 RESID 105 (Y): HA 5.490 5.656 -0.166 RESID 105 (Y): CA 56.831 56.502 0.329 RESID 105 (Y): CB 40.116 41.667 -1.551 RESID 106 (S): N 118.250 115.173 3.077 RESID 106 (S): HA 4.807 5.082 -0.275 RESID 106 (S): CA 55.888 57.613 -1.725 RESID 106 (S): CB 66.301 66.888 -0.587 RESID 107 (V): N 122.160 121.813 0.347 RESID 107 (V): HA 4.423 4.707 -0.284 RESID 107 (V): CA 61.369 60.212 1.157 RESID 107 (V): CB 33.633 33.560 0.073 RESID 108 (I): N 123.427 126.912 -3.485 RESID 108 (I): HA 4.100 4.236 -0.136 RESID 108 (I): CA 61.321 60.893 0.428 RESID 108 (I): CB 37.408 38.423 -1.015 RESID 109 (R): N 130.207 127.730 2.477 RESID 109 (R): HA 4.254 4.361 -0.107 RESID 109 (R): CA 55.904 57.199 -1.295 RESID 110 (E): N 116.804 117.890 -1.086 RESID 110 (E): HA 4.274 4.626 -0.352 RESID 110 (E): CA 55.889 56.245 -0.356 RESID 110 (E): CB 33.186 33.609 -0.423 RESID 111 (V): N 125.709 127.291 -1.582 RESID 111 (V): HA 4.709 4.512 0.197 RESID 111 (V): CA 60.903 61.588 -0.685 RESID 111 (V): CB 31.927 33.110 -1.183 RESID 112 (L): N 132.638 128.398 4.240 RESID 112 (L): HA 4.741 4.782 -0.041 RESID 112 (L): CA 52.655 52.214 0.441 RESID 112 (L): CB 40.998 41.724 -0.726 RESID 113 (P): HA 4.532 4.609 -0.077 RESID 113 (P): CA 61.916 62.295 -0.379 RESID 113 (P): CB 32.608 32.607 0.001 RESID 114 (T): N 112.542 112.692 -0.150 RESID 114 (T): HA 4.973 4.708 0.265 RESID 114 (T): CA 61.865 61.549 0.316 RESID 114 (T): CB 69.345 70.150 -0.805 RESID 115 (R): N 123.213 120.316 2.897 RESID 115 (R): HA 4.694 4.973 -0.279 RESID 115 (R): CA 54.302 54.415 -0.113 RESID 115 (R): CB 32.684 33.972 -1.288 RESID 116 (R): N 119.004 121.998 -2.994 RESID 116 (R): HA 4.879 4.561 0.318 RESID 116 (R): CA 54.554 56.537 -1.983 RESID 116 (R): CB 30.285 30.600 -0.315 RESID 117 (A): N 124.834 124.853 -0.019 RESID 117 (A): HA 4.599 4.699 -0.100 RESID 117 (A): CA 50.434 50.901 -0.467 RESID 117 (A): CB 23.139 23.006 0.133 RESID 118 (R): N 120.885 119.000 1.885 RESID 118 (R): HA 3.925 4.598 -0.673 RESID 118 (R): CA 57.559 55.634 1.925 RESID 118 (R): CB 30.409 31.689 -1.280 RESID 119 (T): N 111.492 112.990 -1.498 RESID 119 (T): HA 5.309 5.368 -0.059 RESID 119 (T): CA 60.071 59.317 0.754 RESID 119 (T): CB 72.737 71.831 0.906 RESID 120 (F): N 113.949 119.834 -5.885 RESID 120 (F): HA 5.311 5.349 -0.038 RESID 120 (F): CA 57.898 56.192 1.706 RESID 120 (F): CB 46.203 43.693 2.510 RESID 121 (D): N 118.841 119.425 -0.584 RESID 121 (D): HA 5.352 5.515 -0.163 RESID 121 (D): CA 55.227 53.345 1.882 RESID 121 (D): CB 47.673 44.088 3.585 RESID 122 (L): N 118.637 125.234 -6.597 RESID 122 (L): HA 4.809 5.079 -0.270 RESID 122 (L): CB 45.915 44.137 1.778 RESID 123 (E): N 118.694 124.750 -6.056 RESID 123 (E): HA 4.515 4.424 0.091 RESID 123 (E): CA 54.697 55.526 -0.829 RESID 124 (V): N 129.259 127.473 1.786 RESID 124 (V): HA 4.065 4.094 -0.029 RESID 124 (V): CA 61.193 62.012 -0.819 RESID 124 (V): CB 33.607 32.234 1.373 RESID 125 (E): N 128.432 127.216 1.216 RESID 125 (E): HA 3.672 3.922 -0.250 RESID 125 (E): CA 58.494 57.778 0.716 RESID 125 (E): CB 30.552 29.748 0.804 RESID 126 (E): N 120.993 119.359 1.634 RESID 126 (E): HA 3.570 3.884 -0.314 RESID 126 (E): CA 61.229 59.182 2.047 RESID 126 (E): CB 29.621 28.185 1.436 RESID 127 (L): N 120.945 119.931 1.014 RESID 127 (L): HA 4.205 4.506 -0.301 RESID 127 (L): CA 55.681 54.248 1.433 RESID 128 (H): HA 4.584 4.793 -0.209 RESID 128 (H): CA 54.566 55.839 -1.273 RESID 128 (H): CB 26.062 29.010 -2.948 RESID 129 (T): N 105.639 114.221 -8.582 RESID 129 (T): HA 4.899 4.826 0.073 RESID 129 (T): CA 58.380 61.142 -2.762 RESID 129 (T): CB 72.980 70.944 2.036 RESID 130 (L): N 111.598 120.649 -9.051 RESID 130 (L): HA 5.537 5.421 0.116 RESID 130 (L): CA 54.683 53.680 1.003 RESID 130 (L): CB 44.277 45.689 -1.412 RESID 131 (V): N 119.670 122.381 -2.711 RESID 131 (V): HA 4.830 4.807 0.023 RESID 131 (V): CA 61.285 62.522 -1.237 RESID 131 (V): CB 30.272 31.908 -1.636 RESID 132 (A): N 134.824 128.804 6.020 RESID 132 (A): HA 4.931 4.935 -0.004 RESID 132 (A): CA 49.999 50.614 -0.615 RESID 132 (A): CB 21.422 21.987 -0.565 RESID 133 (E): N 118.979 125.152 -6.173 RESID 133 (E): HA 3.826 4.061 -0.235 RESID 133 (E): CA 57.065 57.727 -0.662 RESID 133 (E): CB 26.406 28.376 -1.970 RESID 134 (G): N 100.017 104.400 -4.383 RESID 134 (G): CA 45.352 46.196 -0.844 RESID 135 (V): N 122.381 119.753 2.628 RESID 135 (V): HA 4.560 4.690 -0.130 RESID 135 (V): CA 60.885 60.362 0.523 RESID 135 (V): CB 32.542 35.439 -2.897 RESID 136 (V): N 126.302 126.343 -0.041 RESID 136 (V): HA 4.254 4.734 -0.480 RESID 136 (V): CA 63.608 61.594 2.014 RESID 136 (V): CB 30.519 32.451 -1.932 RESID 137 (V): N 118.757 120.319 -1.562 RESID 137 (V): HA 5.743 5.225 0.518 RESID 137 (V): CA 58.252 59.753 -1.501 RESID 137 (V): CB 36.378 35.837 0.541 RESID 138 (H): N 120.902 123.981 -3.079 RESID 138 (H): HA 4.434 4.289 0.145 RESID 138 (H): CA 56.439 57.440 -1.001 RESID 138 (H): CB 30.583 30.081 0.502 N HA C CA CB H RESID 2 (L): 9999.999 -0.110 9999.999 -0.108 -1.131 9999.999 RESID 3 (A): 9999.999 0.062 9999.999 0.608 2.073 9999.999 RESID 4 (E): 9999.999 -0.074 9999.999 -1.311 2.223 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.043 9999.999 9999.999 RESID 6 (T): 9999.999 0.071 9999.999 1.394 -0.492 9999.999 RESID 7 (R): 9999.999 0.063 9999.999 0.066 9999.999 9999.999 RESID 8 (I): 9999.999 -0.207 9999.999 -0.842 1.659 9999.999 RESID 9 (F): 9999.999 -0.048 9999.999 -1.066 0.635 9999.999 RESID 10 (D): 9999.999 0.441 9999.999 -0.031 1.117 9999.999 RESID 11 (P): 9999.999 -0.578 9999.999 -3.096 -1.123 9999.999 RESID 12 (V): 9999.999 -0.135 9999.999 -1.092 9999.999 9999.999 RESID 13 (T): 9999.999 -0.007 9999.999 -1.862 -0.850 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.005 9999.999 9999.999 RESID 15 (T): 9999.999 -0.297 9999.999 2.394 -0.647 9999.999 RESID 16 (T): 9999.999 0.282 9999.999 0.592 -0.236 9999.999 RESID 17 (H): 9999.999 -0.527 9999.999 -0.028 2.747 9999.999 RESID 18 (R): 9999.999 0.147 9999.999 -0.090 -2.170 9999.999 RESID 19 (I): 9999.999 -0.166 9999.999 2.025 0.134 9999.999 RESID 20 (E): 9999.999 -0.816 9999.999 -1.010 -0.153 9999.999 RESID 21 (D): 9999.999 0.157 9999.999 -0.904 -0.601 9999.999 RESID 22 (V): 9999.999 -0.161 9999.999 -0.677 -0.142 9999.999 RESID 23 (V): 9999.999 0.263 9999.999 0.055 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -0.975 9999.999 9999.999 RESID 26 (R): 9999.999 -1.667 9999.999 -1.103 -0.744 9999.999 RESID 27 (K): 9999.999 -0.276 9999.999 9999.999 0.874 9999.999 RESID 28 (P): 9999.999 0.496 9999.999 -2.270 -3.703 9999.999 RESID 29 (I): 9999.999 0.204 9999.999 -0.054 -0.550 9999.999 RESID 30 (H): 9999.999 -0.186 9999.999 1.736 -3.456 9999.999 RESID 31 (V): 9999.999 0.289 9999.999 -1.484 -2.210 9999.999 RESID 32 (V): 9999.999 -0.273 9999.999 0.080 9999.999 9999.999 RESID 33 (A): 9999.999 -0.927 9999.999 -0.854 1.119 9999.999 RESID 34 (A): 9999.999 -0.099 9999.999 -0.965 9999.999 9999.999 RESID 35 (A): 9999.999 -0.132 9999.999 0.179 -1.866 9999.999 RESID 36 (K): 9999.999 0.098 9999.999 0.140 9999.999 9999.999 RESID 37 (D): 9999.999 -0.199 9999.999 -1.565 -1.861 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.712 9999.999 9999.999 RESID 39 (T): 9999.999 -0.057 9999.999 0.178 -0.182 9999.999 RESID 40 (L): 9999.999 0.145 9999.999 -0.967 -1.613 9999.999 RESID 41 (H): 9999.999 -0.339 9999.999 -0.221 1.886 9999.999 RESID 42 (A): 9999.999 1.013 9999.999 -1.428 -0.567 9999.999 RESID 43 (R): 9999.999 0.285 9999.999 -2.056 1.899 9999.999 RESID 44 (P): 9999.999 0.397 9999.999 -0.394 0.299 9999.999 RESID 45 (V): 9999.999 -0.017 9999.999 0.279 -0.695 9999.999 RESID 46 (V): 9999.999 -0.195 9999.999 -1.152 -0.070 9999.999 RESID 47 (S): 9999.999 -0.331 9999.999 0.017 -0.823 9999.999 RESID 48 (W): 9999.999 -0.706 9999.999 2.519 0.574 9999.999 RESID 49 (F): 9999.999 0.074 9999.999 -0.522 -2.439 9999.999 RESID 50 (D): 9999.999 -0.374 9999.999 -0.247 -1.115 9999.999 RESID 51 (Q): 9999.999 0.359 9999.999 -0.321 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.578 9999.999 9999.999 RESID 53 (T): 9999.999 -0.005 9999.999 -0.580 -1.342 9999.999 RESID 54 (R): 9999.999 -0.229 9999.999 -0.421 0.929 9999.999 RESID 55 (D): 9999.999 -0.384 9999.999 0.353 -1.472 9999.999 RESID 56 (V): 9999.999 -0.151 9999.999 -0.548 -1.085 9999.999 RESID 57 (I): 9999.999 -0.359 9999.999 -0.597 0.827 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.307 9999.999 9999.999 RESID 59 (L): 9999.999 -0.087 9999.999 -1.311 -0.463 9999.999 RESID 60 (R): 9999.999 0.079 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.044 9999.999 -1.176 -1.255 9999.999 RESID 62 (A): 9999.999 0.136 9999.999 0.731 0.009 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.623 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.176 9999.999 9999.999 RESID 65 (A): 9999.999 -0.240 9999.999 0.437 -1.777 9999.999 RESID 66 (I): 9999.999 -0.285 9999.999 0.250 -1.828 9999.999 RESID 67 (L): 9999.999 -0.177 9999.999 0.007 -1.326 9999.999 RESID 68 (W): 9999.999 0.289 9999.999 -1.486 -1.135 9999.999 RESID 69 (A): 9999.999 0.378 9999.999 -2.054 -0.956 9999.999 RESID 70 (T): 9999.999 0.263 9999.999 0.173 -1.460 9999.999 RESID 71 (P): 9999.999 -0.358 9999.999 -0.495 9999.999 9999.999 RESID 72 (D): 9999.999 -0.290 9999.999 -1.637 9999.999 9999.999 RESID 73 (H): 9999.999 -0.695 9999.999 1.780 1.814 9999.999 RESID 74 (K): 9999.999 0.038 9999.999 0.533 9999.999 9999.999 RESID 75 (V): 9999.999 -0.139 9999.999 -0.674 1.047 9999.999 RESID 76 (L): 9999.999 -0.733 9999.999 1.079 -3.449 9999.999 RESID 77 (T): 9999.999 0.414 9999.999 -0.701 9999.999 9999.999 RESID 78 (E): 9999.999 -0.149 9999.999 -0.838 -0.217 9999.999 RESID 79 (Y): 9999.999 0.195 9999.999 -2.510 -1.072 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.579 9999.999 9999.999 RESID 81 (W): 9999.999 -0.384 9999.999 0.049 -1.377 9999.999 RESID 82 (R): 9999.999 -0.234 9999.999 -0.200 9999.999 9999.999 RESID 83 (A): 9999.999 -0.139 9999.999 -1.053 9999.999 9999.999 RESID 84 (A): 9999.999 -0.305 9999.999 9999.999 -1.258 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 -0.105 9999.999 -0.357 -0.584 9999.999 RESID 87 (L): 9999.999 0.216 9999.999 -0.858 -0.784 9999.999 RESID 88 (R): 9999.999 -0.256 9999.999 -1.503 9999.999 9999.999 RESID 89 (K): 9999.999 -0.284 9999.999 -0.529 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.892 9999.999 9999.999 RESID 91 (D): 9999.999 0.009 9999.999 1.360 9999.999 9999.999 RESID 92 (R): 9999.999 0.140 9999.999 -0.767 0.178 9999.999 RESID 93 (V): 9999.999 -0.078 9999.999 -0.765 9999.999 9999.999 RESID 94 (A): 9999.999 0.389 9999.999 -1.044 -0.096 9999.999 RESID 95 (V): 9999.999 0.137 9999.999 -1.590 -0.464 9999.999 RESID 96 (R): 9999.999 -0.552 9999.999 -1.138 -0.375 9999.999 RESID 97 (D): 9999.999 -0.372 9999.999 1.140 0.371 9999.999 RESID 98 (V): 9999.999 -0.405 9999.999 0.227 -0.821 9999.999 RESID 99 (E): 9999.999 0.034 9999.999 -1.024 -0.060 9999.999 RESID 100 (T): 9999.999 -0.098 9999.999 -0.695 0.262 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.153 9999.999 9999.999 RESID 102 (E): 9999.999 -0.057 9999.999 -1.076 0.724 9999.999 RESID 103 (L): 9999.999 -0.066 9999.999 1.001 -0.246 9999.999 RESID 104 (R): 9999.999 -0.402 9999.999 -0.303 -1.079 9999.999 RESID 105 (Y): 9999.999 -0.166 9999.999 0.329 -1.551 9999.999 RESID 106 (S): 9999.999 -0.275 9999.999 -1.725 -0.587 9999.999 RESID 107 (V): 9999.999 -0.284 9999.999 1.157 0.073 9999.999 RESID 108 (I): 9999.999 -0.136 9999.999 0.428 -1.015 9999.999 RESID 109 (R): 9999.999 -0.107 9999.999 -1.295 9999.999 9999.999 RESID 110 (E): 9999.999 -0.352 9999.999 -0.356 -0.423 9999.999 RESID 111 (V): 9999.999 0.197 9999.999 -0.685 -1.183 9999.999 RESID 112 (L): 9999.999 -0.041 9999.999 0.441 -0.726 9999.999 RESID 113 (P): 9999.999 -0.077 9999.999 -0.379 0.001 9999.999 RESID 114 (T): 9999.999 0.265 9999.999 0.316 -0.805 9999.999 RESID 115 (R): 9999.999 -0.279 9999.999 -0.113 -1.288 9999.999 RESID 116 (R): 9999.999 0.318 9999.999 -1.983 -0.315 9999.999 RESID 117 (A): 9999.999 -0.100 9999.999 -0.467 0.133 9999.999 RESID 118 (R): 9999.999 -0.673 9999.999 1.925 -1.280 9999.999 RESID 119 (T): 9999.999 -0.059 9999.999 0.754 0.906 9999.999 RESID 120 (F): 9999.999 -0.038 9999.999 1.706 2.510 9999.999 RESID 121 (D): 9999.999 -0.163 9999.999 1.882 3.585 9999.999 RESID 122 (L): 9999.999 -0.270 9999.999 9999.999 1.778 9999.999 RESID 123 (E): 9999.999 0.091 9999.999 -0.829 9999.999 9999.999 RESID 124 (V): 9999.999 -0.029 9999.999 -0.819 1.373 9999.999 RESID 125 (E): 9999.999 -0.250 9999.999 0.716 0.804 9999.999 RESID 126 (E): 9999.999 -0.314 9999.999 2.047 1.436 9999.999 RESID 127 (L): 9999.999 -0.301 9999.999 1.433 9999.999 9999.999 RESID 128 (H): 9999.999 -0.209 9999.999 -1.273 -2.948 9999.999 RESID 129 (T): 9999.999 0.073 9999.999 -2.762 2.036 9999.999 RESID 130 (L): 9999.999 0.116 9999.999 1.003 -1.412 9999.999 RESID 131 (V): 9999.999 0.023 9999.999 -1.237 -1.636 9999.999 RESID 132 (A): 9999.999 -0.004 9999.999 -0.615 -0.565 9999.999 RESID 133 (E): 9999.999 -0.235 9999.999 -0.662 -1.970 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.844 9999.999 9999.999 RESID 135 (V): 9999.999 -0.130 9999.999 0.523 -2.897 9999.999 RESID 136 (V): 9999.999 -0.480 9999.999 2.014 -1.932 9999.999 RESID 137 (V): 9999.999 0.518 9999.999 -1.501 0.541 9999.999 RESID 138 (H): 9999.999 0.145 9999.999 -1.001 0.502 9999.999 RMS(OBS, PRED) for N (n=130): 3.40924 ppm Std.dev. of prediction error for HA: 0.352951 ppm Average of prediction error for HA: 0.096491 (> 3*0.352951/sqrt(n) ) RMS(OBS, PRED) for HA (n=149): 0.365989 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.08534 ppm Average of prediction error for CA: 0.337232 (> 3*1.08534/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.13691 ppm RMS(OBS, PRED) for CB (n=102): 1.4338 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 20: Atom Original SPARTA Difference RESID 2 (L): N 122.945 123.177 -0.232 RESID 2 (L): HA 5.005 4.843 0.162 RESID 2 (L): CA 53.355 53.698 -0.343 RESID 2 (L): CB 43.858 43.792 0.066 RESID 3 (A): N 121.232 126.532 -5.300 RESID 3 (A): HA 4.730 4.372 0.358 RESID 3 (A): CA 52.302 52.639 -0.337 RESID 3 (A): CB 21.769 19.552 2.217 RESID 4 (E): N 121.283 121.536 -0.253 RESID 4 (E): HA 4.074 4.205 -0.131 RESID 4 (E): CA 57.136 59.989 -2.853 RESID 4 (E): CB 31.847 29.982 1.865 RESID 5 (G): N 119.858 107.304 12.554 RESID 5 (G): CA 44.157 45.767 -1.610 RESID 6 (T): N 117.099 115.683 1.416 RESID 6 (T): HA 4.301 4.161 0.140 RESID 6 (T): CA 65.228 63.807 1.421 RESID 6 (T): CB 68.654 69.604 -0.950 RESID 7 (R): N 130.107 127.714 2.393 RESID 7 (R): HA 4.878 4.868 0.010 RESID 7 (R): CA 55.868 56.093 -0.225 RESID 8 (I): N 123.872 125.554 -1.682 RESID 8 (I): HA 4.531 4.703 -0.172 RESID 8 (I): CA 59.240 60.283 -1.043 RESID 8 (I): CB 40.450 39.138 1.312 RESID 9 (F): N 129.317 129.411 -0.094 RESID 9 (F): HA 4.832 4.755 0.077 RESID 9 (F): CA 56.960 58.960 -2.000 RESID 9 (F): CB 40.542 40.003 0.539 RESID 10 (D): N 128.073 127.004 1.069 RESID 10 (D): HA 5.529 4.933 0.596 RESID 10 (D): CA 49.160 49.834 -0.674 RESID 10 (D): CB 43.037 42.391 0.646 RESID 11 (P): HA 3.974 4.465 -0.491 RESID 11 (P): CA 62.348 64.440 -2.092 RESID 11 (P): CB 30.977 32.152 -1.175 RESID 12 (V): N 124.105 116.440 7.665 RESID 12 (V): HA 3.591 3.674 -0.083 RESID 12 (V): CA 64.849 65.507 -0.658 RESID 13 (T): N 107.133 113.590 -6.457 RESID 13 (T): HA 4.228 4.227 0.001 RESID 13 (T): CA 60.944 64.147 -3.203 RESID 13 (T): CB 69.447 69.281 0.166 RESID 14 (G): N 112.897 109.095 3.802 RESID 14 (G): CA 45.650 45.663 -0.013 RESID 15 (T): N 117.286 116.184 1.102 RESID 15 (T): HA 4.276 4.610 -0.334 RESID 15 (T): CA 61.382 61.071 0.311 RESID 15 (T): CB 70.037 71.208 -1.171 RESID 16 (T): N 120.518 119.199 1.319 RESID 16 (T): HA 4.911 4.494 0.417 RESID 16 (T): CA 62.321 62.795 -0.474 RESID 16 (T): CB 69.184 68.955 0.229 RESID 17 (H): N 127.011 126.512 0.499 RESID 17 (H): HA 4.586 5.005 -0.419 RESID 17 (H): CA 54.406 54.946 -0.540 RESID 17 (H): CB 35.299 32.112 3.187 RESID 18 (R): N 120.890 121.800 -0.910 RESID 18 (R): HA 4.679 4.434 0.245 RESID 18 (R): CA 54.802 55.141 -0.339 RESID 18 (R): CB 29.657 31.794 -2.137 RESID 19 (I): N 125.005 123.284 1.721 RESID 19 (I): HA 3.696 3.700 -0.004 RESID 19 (I): CA 66.021 64.520 1.501 RESID 19 (I): CB 37.936 37.777 0.159 RESID 20 (E): N 123.813 119.700 4.113 RESID 20 (E): HA 2.787 3.561 -0.774 RESID 20 (E): CA 57.675 58.794 -1.119 RESID 20 (E): CB 28.945 28.820 0.125 RESID 21 (D): N 123.330 119.953 3.377 RESID 21 (D): HA 4.489 4.490 -0.001 RESID 21 (D): CA 55.734 56.548 -0.814 RESID 21 (D): CB 40.038 40.998 -0.960 RESID 22 (V): N 121.407 120.667 0.740 RESID 22 (V): HA 3.303 3.601 -0.298 RESID 22 (V): CA 65.768 66.224 -0.456 RESID 22 (V): CB 31.327 31.587 -0.260 RESID 23 (V): N 116.800 120.804 -4.004 RESID 23 (V): HA 3.928 3.819 0.109 RESID 23 (V): CA 66.310 66.340 -0.030 RESID 24 (G): N 120.577 108.355 12.222 RESID 25 (G): N 103.034 108.291 -5.257 RESID 25 (G): CA 43.755 44.916 -1.161 RESID 26 (R): N 122.306 116.645 5.661 RESID 26 (R): HA 1.544 3.589 -2.045 RESID 26 (R): CA 55.119 56.499 -1.380 RESID 26 (R): CB 26.620 27.541 -0.921 RESID 27 (K): N 115.887 119.509 -3.622 RESID 27 (K): HA 4.168 4.369 -0.201 RESID 27 (K): CB 33.503 32.875 0.628 RESID 28 (P): HA 5.145 4.888 0.257 RESID 28 (P): CA 61.507 62.627 -1.120 RESID 28 (P): CB 27.787 30.422 -2.635 RESID 29 (I): N 116.657 117.632 -0.975 RESID 29 (I): HA 4.443 5.170 -0.727 RESID 29 (I): CA 60.723 58.994 1.729 RESID 29 (I): CB 38.563 40.861 -2.298 RESID 30 (H): N 118.274 118.036 0.238 RESID 30 (H): HA 5.152 5.284 -0.132 RESID 30 (H): CA 55.902 54.278 1.624 RESID 30 (H): CB 30.925 33.992 -3.067 RESID 31 (V): N 107.262 115.787 -8.525 RESID 31 (V): HA 5.212 4.788 0.424 RESID 31 (V): CA 57.692 59.263 -1.571 RESID 31 (V): CB 34.153 35.985 -1.832 RESID 32 (V): N 119.900 123.314 -3.414 RESID 32 (V): HA 4.246 4.470 -0.224 RESID 32 (V): CA 62.504 62.460 0.044 RESID 33 (A): N 128.967 129.996 -1.029 RESID 33 (A): HA 4.522 5.314 -0.792 RESID 33 (A): CA 49.594 50.052 -0.458 RESID 33 (A): CB 23.635 23.071 0.564 RESID 34 (A): N 121.236 121.158 0.078 RESID 34 (A): HA 5.207 5.551 -0.344 RESID 34 (A): CA 49.704 50.393 -0.689 RESID 35 (A): N 125.943 122.676 3.267 RESID 35 (A): HA 4.633 4.718 -0.085 RESID 35 (A): CA 50.168 49.883 0.285 RESID 35 (A): CB 20.121 21.500 -1.379 RESID 36 (K): N 121.159 117.791 3.368 RESID 36 (K): HA 4.272 4.133 0.139 RESID 36 (K): CA 58.723 58.598 0.125 RESID 37 (D): N 115.815 117.452 -1.637 RESID 37 (D): HA 4.526 4.699 -0.173 RESID 37 (D): CA 52.534 54.178 -1.644 RESID 37 (D): CB 39.654 41.362 -1.708 RESID 38 (G): N 107.649 107.731 -0.082 RESID 38 (G): CA 45.025 45.139 -0.114 RESID 39 (T): N 110.428 113.645 -3.217 RESID 39 (T): HA 4.265 4.546 -0.281 RESID 39 (T): CA 60.883 61.312 -0.429 RESID 39 (T): CB 70.144 71.018 -0.874 RESID 40 (L): N 120.829 123.179 -2.350 RESID 40 (L): HA 5.312 5.510 -0.198 RESID 40 (L): CA 53.146 53.912 -0.766 RESID 40 (L): CB 41.870 43.318 -1.448 RESID 41 (H): N 120.175 124.346 -4.171 RESID 41 (H): HA 4.622 5.285 -0.663 RESID 41 (H): CA 54.675 54.643 0.032 RESID 41 (H): CB 35.374 33.465 1.909 RESID 42 (A): N 125.084 127.815 -2.731 RESID 42 (A): HA 5.530 4.391 1.139 RESID 42 (A): CA 50.934 52.122 -1.188 RESID 42 (A): CB 18.920 19.425 -0.505 RESID 43 (R): N 124.440 121.388 3.052 RESID 43 (R): HA 5.177 4.816 0.361 RESID 43 (R): CA 50.736 52.696 -1.960 RESID 43 (R): CB 35.105 33.015 2.090 RESID 44 (P): HA 4.506 4.021 0.485 RESID 44 (P): CA 61.661 61.987 -0.326 RESID 44 (P): CB 32.437 32.110 0.327 RESID 45 (V): N 119.113 121.135 -2.022 RESID 45 (V): HA 4.195 3.880 0.315 RESID 45 (V): CA 61.770 61.757 0.013 RESID 45 (V): CB 32.099 32.078 0.021 RESID 46 (V): N 114.811 125.788 -10.977 RESID 46 (V): HA 4.117 4.244 -0.127 RESID 46 (V): CA 59.689 61.988 -2.299 RESID 46 (V): CB 33.207 33.149 0.058 RESID 47 (S): N 113.271 115.489 -2.218 RESID 47 (S): HA 3.992 4.660 -0.668 RESID 47 (S): CA 56.916 57.336 -0.420 RESID 47 (S): CB 65.285 65.976 -0.691 RESID 48 (W): N 120.998 125.075 -4.077 RESID 48 (W): HA 4.518 5.364 -0.846 RESID 48 (W): CA 58.275 55.624 2.651 RESID 48 (W): CB 32.474 31.016 1.458 RESID 49 (F): N 120.098 123.043 -2.945 RESID 49 (F): HA 5.159 5.203 -0.044 RESID 49 (F): CA 55.741 56.228 -0.487 RESID 49 (F): CB 40.992 43.119 -2.127 RESID 50 (D): N 127.259 121.871 5.388 RESID 50 (D): HA 4.829 5.213 -0.384 RESID 50 (D): CA 53.464 53.017 0.447 RESID 50 (D): CB 40.713 42.131 -1.418 RESID 51 (Q): N 123.758 120.522 3.236 RESID 51 (Q): HA 4.902 4.531 0.371 RESID 51 (Q): CA 55.613 55.604 0.009 RESID 52 (G): N 108.682 107.648 1.034 RESID 52 (G): CA 44.063 44.585 -0.522 RESID 53 (T): N 118.925 115.992 2.933 RESID 53 (T): HA 4.734 4.734 0.000 RESID 53 (T): CA 62.734 63.228 -0.494 RESID 53 (T): CB 67.881 68.988 -1.107 RESID 54 (R): N 125.981 124.888 1.093 RESID 54 (R): HA 4.677 4.915 -0.238 RESID 54 (R): CA 53.580 54.056 -0.476 RESID 54 (R): CB 35.619 34.356 1.263 RESID 55 (D): N 119.621 121.170 -1.549 RESID 55 (D): HA 4.973 5.327 -0.354 RESID 55 (D): CA 54.236 54.697 -0.461 RESID 55 (D): CB 40.704 41.098 -0.394 RESID 56 (V): N 114.565 117.993 -3.428 RESID 56 (V): HA 4.804 4.952 -0.148 RESID 56 (V): CA 58.672 59.477 -0.805 RESID 56 (V): CB 34.813 35.963 -1.150 RESID 57 (I): N 114.855 122.547 -7.692 RESID 57 (I): HA 4.740 4.990 -0.250 RESID 57 (I): CA 58.799 59.622 -0.823 RESID 57 (I): CB 41.197 39.661 1.536 RESID 58 (G): N 107.378 109.234 -1.856 RESID 58 (G): CA 43.036 43.127 -0.091 RESID 59 (L): N 124.061 124.717 -0.656 RESID 59 (L): HA 4.677 4.727 -0.050 RESID 59 (L): CA 52.282 53.753 -1.471 RESID 59 (L): CB 42.668 43.569 -0.901 RESID 60 (R): N 124.178 125.427 -1.249 RESID 60 (R): HA 4.799 4.562 0.237 RESID 61 (I): N 128.222 127.515 0.707 RESID 61 (I): HA 4.492 4.238 0.254 RESID 61 (I): CA 58.741 60.850 -2.109 RESID 61 (I): CB 37.622 38.081 -0.459 RESID 62 (A): N 128.005 131.607 -3.602 RESID 62 (A): HA 4.108 3.957 0.151 RESID 62 (A): CA 54.129 53.340 0.789 RESID 62 (A): CB 18.002 18.021 -0.019 RESID 63 (G): CA 44.912 45.613 -0.701 RESID 64 (G): N 107.906 108.486 -0.580 RESID 64 (G): CA 44.751 46.434 -1.683 RESID 65 (A): N 125.759 122.960 2.799 RESID 65 (A): HA 4.394 4.747 -0.353 RESID 65 (A): CA 51.764 51.354 0.410 RESID 65 (A): CB 19.458 21.261 -1.803 RESID 66 (I): N 118.136 119.468 -1.332 RESID 66 (I): HA 4.705 4.987 -0.282 RESID 66 (I): CA 59.670 59.541 0.129 RESID 66 (I): CB 40.415 41.576 -1.161 RESID 67 (L): N 127.715 126.675 1.040 RESID 67 (L): HA 4.728 5.031 -0.303 RESID 67 (L): CA 53.331 53.587 -0.256 RESID 67 (L): CB 44.102 45.785 -1.683 RESID 68 (W): N 129.332 127.792 1.540 RESID 68 (W): HA 5.672 5.408 0.264 RESID 68 (W): CA 54.812 55.756 -0.944 RESID 68 (W): CB 29.742 31.721 -1.979 RESID 69 (A): N 124.233 123.496 0.737 RESID 69 (A): HA 5.243 4.935 0.308 RESID 69 (A): CA 49.203 51.143 -1.940 RESID 69 (A): CB 22.138 23.505 -1.367 RESID 70 (T): N 111.459 110.999 0.460 RESID 70 (T): HA 5.152 4.933 0.219 RESID 70 (T): CA 60.495 60.300 0.195 RESID 70 (T): CB 67.570 69.061 -1.491 RESID 71 (P): HA 4.165 4.538 -0.373 RESID 71 (P): CA 64.390 64.961 -0.571 RESID 72 (D): N 112.234 116.393 -4.159 RESID 72 (D): HA 4.505 4.786 -0.281 RESID 72 (D): CA 52.827 54.637 -1.810 RESID 73 (H): N 125.389 120.059 5.330 RESID 73 (H): HA 3.796 4.503 -0.707 RESID 73 (H): CA 58.310 57.025 1.285 RESID 73 (H): CB 32.385 30.571 1.814 RESID 74 (K): N 127.412 125.624 1.788 RESID 74 (K): HA 4.661 4.685 -0.024 RESID 74 (K): CA 56.845 56.180 0.665 RESID 75 (V): N 125.726 125.014 0.712 RESID 75 (V): HA 4.754 4.829 -0.075 RESID 75 (V): CA 60.739 61.514 -0.775 RESID 75 (V): CB 35.276 33.906 1.370 RESID 76 (L): N 129.759 129.128 0.631 RESID 76 (L): HA 3.514 4.310 -0.796 RESID 76 (L): CA 55.222 53.990 1.232 RESID 76 (L): CB 39.052 42.436 -3.384 RESID 77 (T): N 116.138 120.811 -4.673 RESID 77 (T): HA 5.295 4.798 0.497 RESID 77 (T): CA 59.543 61.102 -1.559 RESID 78 (E): N 119.986 122.333 -2.347 RESID 78 (E): HA 3.558 3.875 -0.317 RESID 78 (E): CA 57.551 58.279 -0.728 RESID 78 (E): CB 28.385 28.814 -0.429 RESID 79 (Y): N 117.251 119.104 -1.853 RESID 79 (Y): HA 4.749 4.581 0.168 RESID 79 (Y): CA 55.553 58.292 -2.739 RESID 79 (Y): CB 37.935 39.390 -1.455 RESID 80 (G): N 106.884 107.664 -0.780 RESID 80 (G): CA 42.757 44.116 -1.359 RESID 81 (W): N 125.593 122.894 2.699 RESID 81 (W): HA 4.884 5.130 -0.246 RESID 81 (W): CA 57.790 58.116 -0.326 RESID 81 (W): CB 29.255 29.998 -0.743 RESID 82 (R): N 124.625 123.828 0.797 RESID 82 (R): HA 4.773 4.989 -0.216 RESID 82 (R): CA 53.895 54.093 -0.198 RESID 83 (A): N 125.891 127.432 -1.541 RESID 83 (A): HA 4.293 4.474 -0.181 RESID 83 (A): CA 51.686 52.582 -0.896 RESID 84 (A): N 125.790 126.369 -0.579 RESID 84 (A): HA 3.930 4.009 -0.079 RESID 84 (A): CB 17.269 18.502 -1.233 RESID 85 (G): N 102.306 104.918 -2.612 RESID 86 (E): N 117.564 118.188 -0.624 RESID 86 (E): HA 4.414 4.412 0.002 RESID 86 (E): CA 55.233 56.502 -1.269 RESID 86 (E): CB 30.231 30.201 0.030 RESID 87 (L): N 119.746 121.561 -1.815 RESID 87 (L): HA 4.417 4.395 0.022 RESID 87 (L): CA 54.274 54.152 0.122 RESID 87 (L): CB 41.471 43.163 -1.692 RESID 88 (R): N 120.899 123.249 -2.350 RESID 88 (R): HA 4.627 4.915 -0.288 RESID 88 (R): CA 52.594 53.866 -1.272 RESID 89 (K): N 119.795 124.241 -4.446 RESID 89 (K): HA 3.669 4.011 -0.342 RESID 89 (K): CA 57.770 57.969 -0.199 RESID 90 (G): N 115.070 112.875 2.195 RESID 90 (G): CA 44.499 45.303 -0.804 RESID 91 (D): N 121.652 120.983 0.669 RESID 91 (D): HA 4.716 4.797 -0.081 RESID 91 (D): CA 55.866 53.867 1.999 RESID 92 (R): N 117.826 122.481 -4.655 RESID 92 (R): HA 5.241 5.116 0.125 RESID 92 (R): CA 54.976 55.651 -0.675 RESID 92 (R): CB 31.655 31.810 -0.155 RESID 93 (V): N 115.034 118.116 -3.082 RESID 93 (V): HA 4.839 5.003 -0.164 RESID 93 (V): CA 58.222 59.360 -1.138 RESID 94 (A): N 126.192 124.843 1.349 RESID 94 (A): HA 4.271 4.017 0.254 RESID 94 (A): CA 50.975 51.834 -0.859 RESID 94 (A): CB 18.748 18.767 -0.019 RESID 95 (V): N 115.179 116.506 -1.327 RESID 95 (V): HA 5.317 4.763 0.554 RESID 95 (V): CA 57.154 58.839 -1.685 RESID 95 (V): CB 35.186 35.435 -0.249 RESID 96 (R): N 119.288 124.401 -5.113 RESID 96 (R): HA 4.230 4.544 -0.314 RESID 96 (R): CA 53.613 56.063 -2.450 RESID 96 (R): CB 31.697 30.996 0.701 RESID 97 (D): N 131.180 125.657 5.523 RESID 97 (D): HA 4.415 4.782 -0.367 RESID 97 (D): CA 53.887 53.025 0.862 RESID 97 (D): CB 42.723 42.047 0.676 RESID 98 (V): N 126.152 125.666 0.486 RESID 98 (V): HA 3.489 3.765 -0.276 RESID 98 (V): CA 64.431 66.188 -1.757 RESID 98 (V): CB 31.047 31.289 -0.242 RESID 99 (E): N 118.883 120.886 -2.003 RESID 99 (E): HA 4.127 4.054 0.073 RESID 99 (E): CA 58.178 59.066 -0.888 RESID 99 (E): CB 29.591 29.808 -0.217 RESID 100 (T): N 106.301 107.798 -1.497 RESID 100 (T): HA 4.316 4.411 -0.095 RESID 100 (T): CA 61.407 61.988 -0.581 RESID 100 (T): CB 70.856 70.338 0.518 RESID 101 (G): N 111.204 111.994 -0.790 RESID 101 (G): CA 45.284 45.572 -0.288 RESID 102 (E): N 118.458 120.588 -2.130 RESID 102 (E): HA 4.301 4.436 -0.135 RESID 102 (E): CA 55.160 55.905 -0.745 RESID 102 (E): CB 31.769 31.027 0.742 RESID 103 (L): N 121.701 120.178 1.523 RESID 103 (L): HA 4.716 4.508 0.208 RESID 103 (L): CA 54.930 54.052 0.878 RESID 103 (L): CB 42.346 42.946 -0.600 RESID 104 (R): N 127.157 120.037 7.120 RESID 104 (R): HA 4.403 4.792 -0.389 RESID 104 (R): CA 53.201 53.457 -0.256 RESID 104 (R): CB 32.989 34.625 -1.636 RESID 105 (Y): N 116.202 118.043 -1.841 RESID 105 (Y): HA 5.490 5.554 -0.064 RESID 105 (Y): CA 56.831 56.851 -0.020 RESID 105 (Y): CB 40.116 41.480 -1.364 RESID 106 (S): N 118.250 114.993 3.257 RESID 106 (S): HA 4.807 5.079 -0.272 RESID 106 (S): CA 55.888 57.651 -1.763 RESID 106 (S): CB 66.301 66.938 -0.637 RESID 107 (V): N 122.160 117.641 4.519 RESID 107 (V): HA 4.423 4.729 -0.306 RESID 107 (V): CA 61.369 60.270 1.099 RESID 107 (V): CB 33.633 33.396 0.237 RESID 108 (I): N 123.427 125.236 -1.809 RESID 108 (I): HA 4.100 4.198 -0.098 RESID 108 (I): CA 61.321 61.730 -0.409 RESID 108 (I): CB 37.408 37.349 0.059 RESID 109 (R): N 130.207 127.376 2.831 RESID 109 (R): HA 4.254 4.249 0.005 RESID 109 (R): CA 55.904 57.998 -2.094 RESID 110 (E): N 116.804 117.319 -0.515 RESID 110 (E): HA 4.274 4.619 -0.345 RESID 110 (E): CA 55.889 56.132 -0.243 RESID 110 (E): CB 33.186 33.552 -0.366 RESID 111 (V): N 125.709 126.853 -1.144 RESID 111 (V): HA 4.709 4.585 0.124 RESID 111 (V): CA 60.903 61.542 -0.639 RESID 111 (V): CB 31.927 33.403 -1.476 RESID 112 (L): N 132.638 128.326 4.312 RESID 112 (L): HA 4.741 4.838 -0.097 RESID 112 (L): CA 52.655 51.034 1.621 RESID 112 (L): CB 40.998 42.886 -1.888 RESID 113 (P): HA 4.532 4.573 -0.041 RESID 113 (P): CA 61.916 62.466 -0.550 RESID 113 (P): CB 32.608 32.659 -0.051 RESID 114 (T): N 112.542 113.180 -0.638 RESID 114 (T): HA 4.973 4.487 0.486 RESID 114 (T): CA 61.865 61.347 0.518 RESID 114 (T): CB 69.345 70.196 -0.851 RESID 115 (R): N 123.213 120.364 2.849 RESID 115 (R): HA 4.694 4.910 -0.216 RESID 115 (R): CA 54.302 54.164 0.138 RESID 115 (R): CB 32.684 33.440 -0.756 RESID 116 (R): N 119.004 119.403 -0.399 RESID 116 (R): HA 4.879 5.142 -0.263 RESID 116 (R): CA 54.554 54.708 -0.154 RESID 116 (R): CB 30.285 34.108 -3.823 RESID 117 (A): N 124.834 122.394 2.440 RESID 117 (A): HA 4.599 4.766 -0.167 RESID 117 (A): CA 50.434 51.049 -0.615 RESID 117 (A): CB 23.139 22.844 0.295 RESID 118 (R): N 120.885 119.254 1.631 RESID 118 (R): HA 3.925 4.613 -0.688 RESID 118 (R): CA 57.559 56.582 0.977 RESID 118 (R): CB 30.409 31.169 -0.760 RESID 119 (T): N 111.492 113.719 -2.227 RESID 119 (T): HA 5.309 5.428 -0.119 RESID 119 (T): CA 60.071 59.407 0.664 RESID 119 (T): CB 72.737 71.800 0.937 RESID 120 (F): N 113.949 119.692 -5.743 RESID 120 (F): HA 5.311 5.302 0.009 RESID 120 (F): CA 57.898 56.217 1.681 RESID 120 (F): CB 46.203 43.878 2.325 RESID 121 (D): N 118.841 120.315 -1.474 RESID 121 (D): HA 5.352 5.129 0.223 RESID 121 (D): CA 55.227 53.765 1.462 RESID 121 (D): CB 47.673 45.472 2.201 RESID 122 (L): N 118.637 125.746 -7.109 RESID 122 (L): HA 4.809 5.106 -0.297 RESID 122 (L): CB 45.915 44.945 0.970 RESID 123 (E): N 118.694 124.948 -6.254 RESID 123 (E): HA 4.515 4.538 -0.023 RESID 123 (E): CA 54.697 55.713 -1.016 RESID 124 (V): N 129.259 128.089 1.170 RESID 124 (V): HA 4.065 3.972 0.093 RESID 124 (V): CA 61.193 62.803 -1.610 RESID 124 (V): CB 33.607 30.807 2.800 RESID 125 (E): N 128.432 128.738 -0.306 RESID 125 (E): HA 3.672 4.091 -0.419 RESID 125 (E): CA 58.494 60.171 -1.677 RESID 125 (E): CB 30.552 29.377 1.175 RESID 126 (E): N 120.993 118.190 2.803 RESID 126 (E): HA 3.570 4.262 -0.692 RESID 126 (E): CA 61.229 57.194 4.035 RESID 126 (E): CB 29.621 31.964 -2.343 RESID 127 (L): N 120.945 121.426 -0.481 RESID 127 (L): HA 4.205 4.377 -0.172 RESID 127 (L): CA 55.681 53.963 1.718 RESID 128 (H): HA 4.584 4.423 0.161 RESID 128 (H): CA 54.566 56.555 -1.989 RESID 128 (H): CB 26.062 29.150 -3.088 RESID 129 (T): N 105.639 114.039 -8.400 RESID 129 (T): HA 4.899 4.884 0.015 RESID 129 (T): CA 58.380 61.186 -2.806 RESID 129 (T): CB 72.980 71.068 1.912 RESID 130 (L): N 111.598 120.717 -9.119 RESID 130 (L): HA 5.537 5.335 0.202 RESID 130 (L): CA 54.683 53.746 0.937 RESID 130 (L): CB 44.277 45.314 -1.037 RESID 131 (V): N 119.670 120.854 -1.184 RESID 131 (V): HA 4.830 4.786 0.044 RESID 131 (V): CA 61.285 61.153 0.132 RESID 131 (V): CB 30.272 33.052 -2.780 RESID 132 (A): N 134.824 129.330 5.494 RESID 132 (A): HA 4.931 4.916 0.015 RESID 132 (A): CA 49.999 50.656 -0.657 RESID 132 (A): CB 21.422 21.672 -0.250 RESID 133 (E): N 118.979 125.149 -6.170 RESID 133 (E): HA 3.826 4.060 -0.234 RESID 133 (E): CA 57.065 57.721 -0.656 RESID 133 (E): CB 26.406 28.320 -1.914 RESID 134 (G): N 100.017 104.236 -4.219 RESID 134 (G): CA 45.352 45.494 -0.142 RESID 135 (V): N 122.381 122.510 -0.129 RESID 135 (V): HA 4.560 4.267 0.293 RESID 135 (V): CA 60.885 61.762 -0.877 RESID 135 (V): CB 32.542 33.198 -0.656 RESID 136 (V): N 126.302 126.244 0.058 RESID 136 (V): HA 4.254 4.772 -0.518 RESID 136 (V): CA 63.608 61.535 2.073 RESID 136 (V): CB 30.519 32.834 -2.315 RESID 137 (V): N 118.757 120.675 -1.918 RESID 137 (V): HA 5.743 5.174 0.569 RESID 137 (V): CA 58.252 59.672 -1.420 RESID 137 (V): CB 36.378 35.996 0.382 RESID 138 (H): N 120.902 123.287 -2.385 RESID 138 (H): HA 4.434 4.347 0.087 RESID 138 (H): CA 56.439 57.232 -0.793 RESID 138 (H): CB 30.583 29.846 0.737 N HA C CA CB H RESID 2 (L): 9999.999 0.162 9999.999 -0.343 0.066 9999.999 RESID 3 (A): 9999.999 0.358 9999.999 -0.337 2.217 9999.999 RESID 4 (E): 9999.999 -0.131 9999.999 -2.853 1.865 9999.999 RESID 5 (G): 9999.999 9999.999 9999.999 -1.610 9999.999 9999.999 RESID 6 (T): 9999.999 0.140 9999.999 1.421 -0.950 9999.999 RESID 7 (R): 9999.999 0.010 9999.999 -0.225 9999.999 9999.999 RESID 8 (I): 9999.999 -0.172 9999.999 -1.043 1.312 9999.999 RESID 9 (F): 9999.999 0.077 9999.999 -2.000 0.539 9999.999 RESID 10 (D): 9999.999 0.596 9999.999 -0.674 0.646 9999.999 RESID 11 (P): 9999.999 -0.491 9999.999 -2.092 -1.175 9999.999 RESID 12 (V): 9999.999 -0.083 9999.999 -0.658 9999.999 9999.999 RESID 13 (T): 9999.999 0.001 9999.999 -3.203 0.166 9999.999 RESID 14 (G): 9999.999 9999.999 9999.999 -0.013 9999.999 9999.999 RESID 15 (T): 9999.999 -0.334 9999.999 0.311 -1.171 9999.999 RESID 16 (T): 9999.999 0.417 9999.999 -0.474 0.229 9999.999 RESID 17 (H): 9999.999 -0.419 9999.999 -0.540 3.187 9999.999 RESID 18 (R): 9999.999 0.245 9999.999 -0.339 -2.137 9999.999 RESID 19 (I): 9999.999 -0.004 9999.999 1.501 0.159 9999.999 RESID 20 (E): 9999.999 -0.774 9999.999 -1.119 0.125 9999.999 RESID 21 (D): 9999.999 -0.001 9999.999 -0.814 -0.960 9999.999 RESID 22 (V): 9999.999 -0.298 9999.999 -0.456 -0.260 9999.999 RESID 23 (V): 9999.999 0.109 9999.999 -0.030 9999.999 9999.999 RESID 24 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 25 (G): 9999.999 9999.999 9999.999 -1.161 9999.999 9999.999 RESID 26 (R): 9999.999 -2.045 9999.999 -1.380 -0.921 9999.999 RESID 27 (K): 9999.999 -0.201 9999.999 9999.999 0.628 9999.999 RESID 28 (P): 9999.999 0.257 9999.999 -1.120 -2.635 9999.999 RESID 29 (I): 9999.999 -0.727 9999.999 1.729 -2.298 9999.999 RESID 30 (H): 9999.999 -0.132 9999.999 1.624 -3.067 9999.999 RESID 31 (V): 9999.999 0.424 9999.999 -1.571 -1.832 9999.999 RESID 32 (V): 9999.999 -0.224 9999.999 0.044 9999.999 9999.999 RESID 33 (A): 9999.999 -0.792 9999.999 -0.458 0.564 9999.999 RESID 34 (A): 9999.999 -0.344 9999.999 -0.689 9999.999 9999.999 RESID 35 (A): 9999.999 -0.085 9999.999 0.285 -1.379 9999.999 RESID 36 (K): 9999.999 0.139 9999.999 0.125 9999.999 9999.999 RESID 37 (D): 9999.999 -0.173 9999.999 -1.644 -1.708 9999.999 RESID 38 (G): 9999.999 9999.999 9999.999 -0.114 9999.999 9999.999 RESID 39 (T): 9999.999 -0.281 9999.999 -0.429 -0.874 9999.999 RESID 40 (L): 9999.999 -0.198 9999.999 -0.766 -1.448 9999.999 RESID 41 (H): 9999.999 -0.663 9999.999 0.032 1.909 9999.999 RESID 42 (A): 9999.999 1.139 9999.999 -1.188 -0.505 9999.999 RESID 43 (R): 9999.999 0.361 9999.999 -1.960 2.090 9999.999 RESID 44 (P): 9999.999 0.485 9999.999 -0.326 0.327 9999.999 RESID 45 (V): 9999.999 0.315 9999.999 0.013 0.021 9999.999 RESID 46 (V): 9999.999 -0.127 9999.999 -2.299 0.058 9999.999 RESID 47 (S): 9999.999 -0.668 9999.999 -0.420 -0.691 9999.999 RESID 48 (W): 9999.999 -0.846 9999.999 2.651 1.458 9999.999 RESID 49 (F): 9999.999 -0.044 9999.999 -0.487 -2.127 9999.999 RESID 50 (D): 9999.999 -0.384 9999.999 0.447 -1.418 9999.999 RESID 51 (Q): 9999.999 0.371 9999.999 0.009 9999.999 9999.999 RESID 52 (G): 9999.999 9999.999 9999.999 -0.522 9999.999 9999.999 RESID 53 (T): 9999.999 0.000 9999.999 -0.494 -1.107 9999.999 RESID 54 (R): 9999.999 -0.238 9999.999 -0.476 1.263 9999.999 RESID 55 (D): 9999.999 -0.354 9999.999 -0.461 -0.394 9999.999 RESID 56 (V): 9999.999 -0.148 9999.999 -0.805 -1.150 9999.999 RESID 57 (I): 9999.999 -0.250 9999.999 -0.823 1.536 9999.999 RESID 58 (G): 9999.999 9999.999 9999.999 -0.091 9999.999 9999.999 RESID 59 (L): 9999.999 -0.050 9999.999 -1.471 -0.901 9999.999 RESID 60 (R): 9999.999 0.237 9999.999 9999.999 9999.999 9999.999 RESID 61 (I): 9999.999 0.254 9999.999 -2.109 -0.459 9999.999 RESID 62 (A): 9999.999 0.151 9999.999 0.789 -0.019 9999.999 RESID 63 (G): 9999.999 9999.999 9999.999 -0.701 9999.999 9999.999 RESID 64 (G): 9999.999 9999.999 9999.999 -1.683 9999.999 9999.999 RESID 65 (A): 9999.999 -0.353 9999.999 0.410 -1.803 9999.999 RESID 66 (I): 9999.999 -0.282 9999.999 0.129 -1.161 9999.999 RESID 67 (L): 9999.999 -0.303 9999.999 -0.256 -1.683 9999.999 RESID 68 (W): 9999.999 0.264 9999.999 -0.944 -1.979 9999.999 RESID 69 (A): 9999.999 0.308 9999.999 -1.940 -1.367 9999.999 RESID 70 (T): 9999.999 0.219 9999.999 0.195 -1.491 9999.999 RESID 71 (P): 9999.999 -0.373 9999.999 -0.571 9999.999 9999.999 RESID 72 (D): 9999.999 -0.281 9999.999 -1.810 9999.999 9999.999 RESID 73 (H): 9999.999 -0.707 9999.999 1.285 1.814 9999.999 RESID 74 (K): 9999.999 -0.024 9999.999 0.665 9999.999 9999.999 RESID 75 (V): 9999.999 -0.075 9999.999 -0.775 1.370 9999.999 RESID 76 (L): 9999.999 -0.796 9999.999 1.232 -3.384 9999.999 RESID 77 (T): 9999.999 0.497 9999.999 -1.559 9999.999 9999.999 RESID 78 (E): 9999.999 -0.317 9999.999 -0.728 -0.429 9999.999 RESID 79 (Y): 9999.999 0.168 9999.999 -2.739 -1.455 9999.999 RESID 80 (G): 9999.999 9999.999 9999.999 -1.359 9999.999 9999.999 RESID 81 (W): 9999.999 -0.246 9999.999 -0.326 -0.743 9999.999 RESID 82 (R): 9999.999 -0.216 9999.999 -0.198 9999.999 9999.999 RESID 83 (A): 9999.999 -0.181 9999.999 -0.896 9999.999 9999.999 RESID 84 (A): 9999.999 -0.079 9999.999 9999.999 -1.233 9999.999 RESID 85 (G): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 86 (E): 9999.999 0.002 9999.999 -1.269 0.030 9999.999 RESID 87 (L): 9999.999 0.022 9999.999 0.122 -1.692 9999.999 RESID 88 (R): 9999.999 -0.288 9999.999 -1.272 9999.999 9999.999 RESID 89 (K): 9999.999 -0.342 9999.999 -0.199 9999.999 9999.999 RESID 90 (G): 9999.999 9999.999 9999.999 -0.804 9999.999 9999.999 RESID 91 (D): 9999.999 -0.081 9999.999 1.999 9999.999 9999.999 RESID 92 (R): 9999.999 0.125 9999.999 -0.675 -0.155 9999.999 RESID 93 (V): 9999.999 -0.164 9999.999 -1.138 9999.999 9999.999 RESID 94 (A): 9999.999 0.254 9999.999 -0.859 -0.019 9999.999 RESID 95 (V): 9999.999 0.554 9999.999 -1.685 -0.249 9999.999 RESID 96 (R): 9999.999 -0.314 9999.999 -2.450 0.701 9999.999 RESID 97 (D): 9999.999 -0.367 9999.999 0.862 0.676 9999.999 RESID 98 (V): 9999.999 -0.276 9999.999 -1.757 -0.242 9999.999 RESID 99 (E): 9999.999 0.073 9999.999 -0.888 -0.217 9999.999 RESID 100 (T): 9999.999 -0.095 9999.999 -0.581 0.518 9999.999 RESID 101 (G): 9999.999 9999.999 9999.999 -0.288 9999.999 9999.999 RESID 102 (E): 9999.999 -0.135 9999.999 -0.745 0.742 9999.999 RESID 103 (L): 9999.999 0.208 9999.999 0.878 -0.600 9999.999 RESID 104 (R): 9999.999 -0.389 9999.999 -0.256 -1.636 9999.999 RESID 105 (Y): 9999.999 -0.064 9999.999 -0.020 -1.364 9999.999 RESID 106 (S): 9999.999 -0.272 9999.999 -1.763 -0.637 9999.999 RESID 107 (V): 9999.999 -0.306 9999.999 1.099 0.237 9999.999 RESID 108 (I): 9999.999 -0.098 9999.999 -0.409 0.059 9999.999 RESID 109 (R): 9999.999 0.005 9999.999 -2.094 9999.999 9999.999 RESID 110 (E): 9999.999 -0.345 9999.999 -0.243 -0.366 9999.999 RESID 111 (V): 9999.999 0.124 9999.999 -0.639 -1.476 9999.999 RESID 112 (L): 9999.999 -0.097 9999.999 1.621 -1.888 9999.999 RESID 113 (P): 9999.999 -0.041 9999.999 -0.550 -0.051 9999.999 RESID 114 (T): 9999.999 0.486 9999.999 0.518 -0.851 9999.999 RESID 115 (R): 9999.999 -0.216 9999.999 0.138 -0.756 9999.999 RESID 116 (R): 9999.999 -0.263 9999.999 -0.154 -3.823 9999.999 RESID 117 (A): 9999.999 -0.167 9999.999 -0.615 0.295 9999.999 RESID 118 (R): 9999.999 -0.688 9999.999 0.977 -0.760 9999.999 RESID 119 (T): 9999.999 -0.119 9999.999 0.664 0.937 9999.999 RESID 120 (F): 9999.999 0.009 9999.999 1.681 2.325 9999.999 RESID 121 (D): 9999.999 0.223 9999.999 1.462 2.201 9999.999 RESID 122 (L): 9999.999 -0.297 9999.999 9999.999 0.970 9999.999 RESID 123 (E): 9999.999 -0.023 9999.999 -1.016 9999.999 9999.999 RESID 124 (V): 9999.999 0.093 9999.999 -1.610 2.800 9999.999 RESID 125 (E): 9999.999 -0.419 9999.999 -1.677 1.175 9999.999 RESID 126 (E): 9999.999 -0.692 9999.999 4.035 -2.343 9999.999 RESID 127 (L): 9999.999 -0.172 9999.999 1.718 9999.999 9999.999 RESID 128 (H): 9999.999 0.161 9999.999 -1.989 -3.088 9999.999 RESID 129 (T): 9999.999 0.015 9999.999 -2.806 1.912 9999.999 RESID 130 (L): 9999.999 0.202 9999.999 0.937 -1.037 9999.999 RESID 131 (V): 9999.999 0.044 9999.999 0.132 -2.780 9999.999 RESID 132 (A): 9999.999 0.015 9999.999 -0.657 -0.250 9999.999 RESID 133 (E): 9999.999 -0.234 9999.999 -0.656 -1.914 9999.999 RESID 134 (G): 9999.999 9999.999 9999.999 -0.142 9999.999 9999.999 RESID 135 (V): 9999.999 0.293 9999.999 -0.877 -0.656 9999.999 RESID 136 (V): 9999.999 -0.518 9999.999 2.073 -2.315 9999.999 RESID 137 (V): 9999.999 0.569 9999.999 -1.420 0.382 9999.999 RESID 138 (H): 9999.999 0.087 9999.999 -0.793 0.737 9999.999 RMS(OBS, PRED) for N (n=130): 3.75735 ppm RMS(OBS, PRED) for HA (n=149): 0.397077 ppm RMS(OBS, PRED) for C (n=0): -0 ppm Std.dev. of prediction error for CA: 1.17441 ppm Average of prediction error for CA: 0.440867 (> 3*1.17441/sqrt(n) ) RMS(OBS, PRED) for CA (n=131): 1.25503 ppm RMS(OBS, PRED) for CB (n=102): 1.46844 ppm RMS(OBS, PRED) for H (n=0): -0 ppm