For BMRB entry 19425: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.133 0.868 RESID 13 (F): C 174.608 174.608 175.878 -1.270 RESID 13 (F): CA 56.445 56.445 55.822 0.623 RESID 13 (F): CB 41.650 41.650 42.018 -0.368 RESID 13 (F): H 8.209 8.209 8.165 0.044 RESID 14 (L): N 122.475 122.475 123.608 -1.133 RESID 14 (L): C 175.630 175.630 176.034 -0.404 RESID 14 (L): CA 55.024 55.024 54.965 0.059 RESID 14 (L): CB 43.987 43.987 42.195 1.792 RESID 14 (L): H 8.264 8.264 8.963 -0.699 RESID 15 (R): N 121.510 121.510 122.592 -1.082 RESID 15 (R): C 175.630 175.630 177.196 -1.566 RESID 15 (R): CA 54.007 54.007 52.537 1.470 RESID 15 (R): CB 34.536 34.536 32.788 1.748 RESID 15 (R): H 8.653 8.653 8.234 0.419 RESID 16 (T): N 110.840 110.840 113.617 -2.777 RESID 16 (T): C 175.946 175.946 175.260 0.686 RESID 16 (T): CA 62.950 62.950 63.251 -0.301 RESID 16 (T): CB 69.276 69.276 69.426 -0.150 RESID 16 (T): H 8.815 8.815 8.469 0.346 RESID 17 (D): N 114.036 114.036 117.141 -3.105 RESID 17 (D): C 175.686 175.686 174.958 0.728 RESID 17 (D): CA 57.735 57.735 56.806 0.929 RESID 17 (D): CB 39.928 39.928 40.069 -0.141 RESID 17 (D): H 9.241 9.241 8.912 0.329 RESID 18 (D): N 122.062 122.062 121.286 0.776 RESID 18 (D): C 175.946 175.946 175.625 0.321 RESID 18 (D): CA 56.214 56.214 54.786 1.428 RESID 18 (D): CB 40.985 40.985 41.437 -0.452 RESID 18 (D): H 8.035 8.035 7.585 0.450 RESID 19 (E): N 122.006 122.006 124.481 -2.475 RESID 19 (E): C 175.055 175.055 176.039 -0.984 RESID 19 (E): CA 55.262 55.262 56.496 -1.234 RESID 19 (E): CB 30.712 30.712 30.384 0.328 RESID 19 (E): H 8.274 8.274 8.657 -0.383 RESID 20 (V): N 118.214 118.214 121.324 -3.110 RESID 20 (V): C 176.855 176.855 173.733 3.122 RESID 20 (V): CA 59.054 59.054 58.916 0.139 RESID 20 (V): CB 36.780 36.780 36.144 0.636 RESID 20 (V): H 9.779 9.779 9.193 0.586 RESID 21 (V): N 115.443 115.443 113.843 1.600 RESID 21 (V): C 173.830 173.830 174.253 -0.423 RESID 21 (V): CA 60.308 60.308 59.397 0.911 RESID 21 (V): CB 34.625 34.625 34.829 -0.204 RESID 21 (V): H 8.167 8.167 8.382 -0.215 RESID 22 (L): N 128.072 128.072 127.435 0.637 RESID 22 (L): C 174.858 174.858 176.033 -1.175 RESID 22 (L): CA 55.656 55.656 54.370 1.286 RESID 22 (L): CB 42.545 42.545 42.197 0.348 RESID 22 (L): H 10.103 10.103 8.933 1.170 RESID 23 (Q): N 120.609 120.609 123.084 -2.475 RESID 23 (Q): C 175.500 175.500 175.133 0.367 RESID 23 (Q): CA 53.710 53.710 54.033 -0.323 RESID 23 (Q): CB 33.697 33.697 33.713 -0.016 RESID 23 (Q): H 9.119 9.119 8.711 0.408 RESID 24 (C): N 118.659 118.659 117.538 1.121 RESID 24 (C): C 174.443 174.443 173.455 0.988 RESID 24 (C): CA 55.261 55.261 56.116 -0.855 RESID 24 (C): CB 30.302 30.302 30.288 0.014 RESID 24 (C): H 8.993 8.993 9.010 -0.017 RESID 25 (T): N 116.266 116.266 120.473 -4.207 RESID 25 (T): C 172.457 172.457 173.940 -1.483 RESID 25 (T): CA 61.858 61.858 63.247 -1.389 RESID 25 (T): CB 70.271 70.271 68.835 1.436 RESID 25 (T): H 8.480 8.480 8.606 -0.126 RESID 26 (A): N 129.739 129.739 131.600 -1.861 RESID 26 (A): C 172.717 172.717 175.281 -2.564 RESID 26 (A): CA 50.642 50.642 49.973 0.669 RESID 26 (A): CB 21.315 21.315 19.675 1.639 RESID 26 (A): H 8.590 8.590 8.657 -0.067 RESID 27 (T): N 116.574 116.574 118.747 -2.173 RESID 27 (T): C 173.181 173.181 173.835 -0.654 RESID 27 (T): CA 61.919 61.919 61.295 0.624 RESID 27 (T): CB 69.696 69.696 70.662 -0.966 RESID 27 (T): H 8.110 8.110 8.272 -0.162 RESID 28 (I): N 126.342 126.342 125.181 1.161 RESID 28 (I): C 173.793 173.793 174.502 -0.709 RESID 28 (I): CA 60.407 60.407 61.543 -1.136 RESID 28 (I): CB 39.536 39.536 40.363 -0.827 RESID 28 (I): H 8.483 8.483 8.792 -0.309 RESID 29 (H): N 126.364 126.364 124.559 1.805 RESID 29 (H): C 175.259 175.259 174.201 1.058 RESID 29 (H): CA 57.174 57.174 57.124 0.049 RESID 29 (H): CB 28.029 28.029 28.292 -0.263 RESID 29 (H): H 9.110 9.110 8.435 0.675 RESID 31 (E): N 120.962 120.962 119.251 1.711 RESID 31 (E): C 175.575 175.575 174.282 1.293 RESID 31 (E): CA 55.394 55.394 55.422 -0.028 RESID 31 (E): CB 31.576 31.576 32.516 -0.940 RESID 31 (E): H 8.047 8.047 7.737 0.310 RESID 32 (Q): N 123.171 123.171 126.068 -2.897 RESID 32 (Q): C 175.185 175.185 174.703 0.482 RESID 32 (Q): CA 54.496 54.496 54.700 -0.204 RESID 32 (Q): CB 30.054 30.054 31.439 -1.385 RESID 32 (Q): H 8.646 8.646 8.754 -0.108 RESID 33 (Q): N 123.530 123.530 121.541 1.989 RESID 33 (Q): C 175.667 175.667 173.557 2.110 RESID 33 (Q): CA 54.616 54.616 54.596 0.020 RESID 33 (Q): CB 31.748 31.748 32.361 -0.613 RESID 33 (Q): H 8.839 8.839 8.798 0.041 RESID 34 (K): N 124.601 124.601 120.543 4.058 RESID 34 (K): C 173.812 173.812 174.945 -1.133 RESID 34 (K): CA 55.755 55.755 55.105 0.650 RESID 34 (K): CB 32.712 32.712 35.492 -2.780 RESID 34 (K): H 8.589 8.589 8.493 0.096 RESID 35 (L): N 126.071 126.071 121.803 4.268 RESID 35 (L): C 175.445 175.445 175.835 -0.390 RESID 35 (L): CA 53.347 53.347 52.802 0.545 RESID 35 (L): CB 44.943 44.943 46.135 -1.192 RESID 35 (L): H 8.794 8.794 8.285 0.509 RESID 36 (C): N 118.373 118.373 118.708 -0.335 RESID 36 (C): C 176.057 176.057 175.412 0.645 RESID 36 (C): CA 57.174 57.174 55.400 1.774 RESID 36 (C): CB 30.306 30.306 28.777 1.529 RESID 36 (C): H 9.042 9.042 8.906 0.136 RESID 37 (L): N 129.256 129.256 126.056 3.200 RESID 37 (L): C 174.090 174.090 175.299 -1.209 RESID 37 (L): CA 56.349 56.349 55.569 0.780 RESID 37 (L): CB 42.689 42.689 41.928 0.761 RESID 37 (L): H 8.811 8.811 8.924 -0.113 RESID 38 (A): N 127.229 127.229 128.406 -1.177 RESID 38 (A): C 174.517 174.517 175.153 -0.636 RESID 38 (A): CA 50.609 50.609 49.437 1.172 RESID 38 (A): CB 24.141 24.141 22.180 1.961 RESID 38 (A): H 8.879 8.879 8.611 0.268 RESID 39 (A): N 117.076 117.076 119.935 -2.859 RESID 39 (A): C 174.665 174.665 174.685 -0.020 RESID 39 (A): CA 51.500 51.500 51.661 -0.161 RESID 39 (A): CB 20.996 20.996 21.390 -0.393 RESID 39 (A): H 6.837 6.837 7.690 -0.853 RESID 40 (E): N 119.966 119.966 117.797 2.169 RESID 40 (E): C 176.205 176.205 175.954 0.251 RESID 40 (E): CA 55.950 55.950 54.596 1.355 RESID 40 (E): CB 31.836 31.836 32.470 -0.634 RESID 40 (E): H 8.413 8.413 8.566 -0.153 RESID 41 (G): N 108.646 108.646 106.692 1.954 RESID 41 (G): C 176.892 176.892 173.630 3.262 RESID 41 (G): CA 45.628 45.628 45.102 0.526 RESID 41 (G): H 8.463 8.463 8.853 -0.390 RESID 43 (G): N 109.557 109.557 109.594 -0.037 RESID 43 (G): C 176.465 176.465 174.717 1.748 RESID 43 (G): CA 45.397 45.397 45.467 -0.070 RESID 43 (G): H 8.510 8.510 8.718 -0.208 RESID 44 (N): N 116.850 116.850 121.994 -5.144 RESID 44 (N): C 173.830 173.830 175.339 -1.509 RESID 44 (N): CA 54.184 54.184 52.701 1.483 RESID 44 (N): CB 38.252 38.252 38.106 0.146 RESID 44 (N): H 8.028 8.028 8.697 -0.669 RESID 45 (R): N 118.226 118.226 115.818 2.408 RESID 45 (R): C 174.072 174.072 174.148 -0.076 RESID 45 (R): CA 56.077 56.077 57.142 -1.065 RESID 45 (R): CB 31.231 31.231 27.367 3.864 RESID 45 (R): H 7.759 7.759 7.427 0.332 RESID 46 (L): N 124.643 124.643 118.887 5.756 RESID 46 (L): C 176.447 176.447 176.894 -0.447 RESID 46 (L): CA 54.667 54.667 54.025 0.642 RESID 46 (L): CB 42.605 42.605 43.079 -0.474 RESID 46 (L): H 8.695 8.695 7.562 1.133 RESID 47 (C): N 119.241 119.241 120.434 -1.193 RESID 47 (C): C 176.651 176.651 174.885 1.766 RESID 47 (C): CA 55.885 55.885 59.299 -3.414 RESID 47 (C): CB 31.112 31.112 27.041 4.071 RESID 47 (C): H 9.007 9.007 8.526 0.481 RESID 48 (F): N 114.081 114.081 118.367 -4.286 RESID 48 (F): C 170.342 170.342 173.035 -2.693 RESID 48 (F): CA 57.405 57.405 55.788 1.617 RESID 48 (F): CB 43.263 43.263 40.344 2.919 RESID 48 (F): H 8.647 8.647 8.558 0.089 RESID 49 (L): N 122.287 122.287 119.110 3.177 RESID 49 (L): C 176.236 176.236 176.135 0.101 RESID 49 (L): CA 53.285 53.285 53.785 -0.500 RESID 49 (L): CB 42.907 42.907 45.531 -2.624 RESID 49 (L): H 9.108 9.108 8.820 0.288 RESID 50 (E): N 123.206 123.206 122.049 1.157 RESID 50 (E): C 177.671 177.671 175.137 2.534 RESID 50 (E): CA 57.084 57.084 54.548 2.536 RESID 50 (E): CB 30.123 30.123 33.316 -3.193 RESID 50 (E): H 8.834 8.834 8.507 0.327 RESID 51 (S): N 118.500 118.500 120.685 -2.185 RESID 51 (S): C 176.706 176.706 174.852 1.854 RESID 51 (S): CA 58.560 58.560 58.014 0.546 RESID 51 (S): CB 63.979 63.979 63.899 0.080 RESID 51 (S): H 8.461 8.461 8.864 -0.403 RESID 52 (T): N 116.205 116.205 118.452 -2.247 RESID 52 (T): C 174.808 174.808 173.846 0.962 RESID 52 (T): CA 61.891 61.891 60.145 1.746 RESID 52 (T): CB 70.076 70.076 70.820 -0.744 RESID 52 (T): H 8.199 8.199 8.224 -0.025 RESID 65 (C): N 117.553 117.553 119.751 -2.198 RESID 65 (C): C 176.948 176.948 174.128 2.820 RESID 65 (C): CA 57.900 57.900 57.323 0.577 RESID 65 (C): CB 30.290 30.290 26.381 3.909 RESID 65 (C): H 7.539 7.539 7.513 0.026 RESID 66 (T): N 113.614 113.614 118.162 -4.548 RESID 66 (T): C 180.325 180.325 173.408 6.917 RESID 66 (T): CA 63.399 63.399 63.390 0.009 RESID 66 (T): CB 69.281 69.281 69.374 -0.093 RESID 66 (T): H 6.851 6.851 7.348 -0.497 RESID 67 (F): N 126.248 126.248 125.434 0.814 RESID 67 (F): C 174.424 174.424 174.136 0.288 RESID 67 (F): CA 56.184 56.184 56.668 -0.484 RESID 67 (F): CB 43.291 43.291 44.362 -1.071 RESID 67 (F): H 9.603 9.603 9.382 0.221 RESID 68 (V): N 121.310 121.310 119.026 2.284 RESID 68 (V): C 173.719 173.719 175.545 -1.826 RESID 68 (V): CA 60.935 60.935 60.676 0.259 RESID 68 (V): CB 34.522 34.522 34.316 0.206 RESID 68 (V): H 9.968 9.968 8.642 1.326 RESID 69 (L): N 127.011 127.011 128.823 -1.812 RESID 69 (L): C 177.152 177.152 177.913 -0.761 RESID 69 (L): CA 53.083 53.083 54.595 -1.512 RESID 69 (L): CB 39.652 39.652 39.322 0.330 RESID 69 (L): H 8.135 8.135 8.632 -0.496 RESID 70 (E): N 129.683 129.683 121.794 7.889 RESID 70 (E): C 174.869 174.869 176.974 -2.105 RESID 70 (E): CA 59.747 59.747 59.172 0.575 RESID 70 (E): CB 31.291 31.291 29.895 1.396 RESID 70 (E): H 8.654 8.654 8.374 0.280 RESID 71 (Q): N 110.287 110.287 117.507 -7.220 RESID 71 (Q): C 176.094 176.094 174.936 1.158 RESID 71 (Q): CA 54.030 54.030 54.545 -0.515 RESID 71 (Q): CB 33.112 33.112 32.739 0.373 RESID 71 (Q): H 7.318 7.318 7.632 -0.314 RESID 72 (S): N 116.205 116.205 116.209 -0.004 RESID 72 (S): C 174.035 174.035 173.491 0.544 RESID 72 (S): CA 58.132 58.132 58.773 -0.641 RESID 72 (S): CB 64.295 64.295 63.823 0.472 RESID 72 (S): H 8.380 8.380 8.785 -0.405 RESID 73 (L): N 127.858 127.858 124.083 3.775 RESID 73 (L): C 173.701 173.701 175.749 -2.048 RESID 73 (L): CA 53.347 53.347 53.266 0.081 RESID 73 (L): CB 45.926 45.926 45.210 0.716 RESID 73 (L): H 9.532 9.532 8.866 0.666 RESID 74 (S): N 115.724 115.724 114.646 1.078 RESID 74 (S): C 177.541 177.541 175.924 1.617 RESID 74 (S): CA 57.905 57.905 57.282 0.623 RESID 74 (S): CB 63.901 63.901 63.642 0.259 RESID 74 (S): H 8.240 8.240 8.141 0.099 RESID 75 (V): N 122.994 122.994 127.021 -4.027 RESID 75 (V): C 174.610 174.610 177.446 -2.836 RESID 75 (V): CA 67.104 67.104 66.766 0.338 RESID 75 (V): CB 30.953 30.953 31.075 -0.122 RESID 75 (V): H 9.056 9.056 8.978 0.078 RESID 76 (R): N 119.193 119.193 120.490 -1.297 RESID 76 (R): C 178.228 178.228 178.149 0.079 RESID 76 (R): CA 59.087 59.087 60.023 -0.936 RESID 76 (R): CB 29.280 29.280 29.923 -0.643 RESID 76 (R): H 8.137 8.137 7.641 0.496 RESID 77 (A): N 122.977 122.977 120.355 2.622 RESID 77 (A): C 178.506 178.506 179.658 -1.152 RESID 77 (A): CA 54.926 54.926 54.581 0.345 RESID 77 (A): CB 18.231 18.231 17.876 0.355 RESID 77 (A): H 7.699 7.699 7.990 -0.291 RESID 78 (L): N 121.115 121.115 120.253 0.862 RESID 78 (L): C 180.640 180.640 178.354 2.286 RESID 78 (L): CA 57.985 57.985 57.356 0.629 RESID 78 (L): CB 40.522 40.522 41.300 -0.778 RESID 78 (L): H 8.303 8.303 8.322 -0.019 RESID 79 (Q): N 116.873 116.873 117.302 -0.429 RESID 79 (Q): C 177.875 177.875 178.429 -0.554 RESID 79 (Q): CA 59.069 59.069 59.037 0.032 RESID 79 (Q): CB 27.254 27.254 28.351 -1.097 RESID 79 (Q): H 8.390 8.390 8.220 0.170 RESID 80 (E): N 120.455 120.455 121.013 -0.558 RESID 80 (E): C 179.749 179.749 178.632 1.117 RESID 80 (E): CA 59.413 59.413 58.903 0.510 RESID 80 (E): CB 29.142 29.142 29.169 -0.027 RESID 80 (E): H 7.942 7.942 7.936 0.006 RESID 81 (M): N 120.541 120.541 118.673 1.868 RESID 81 (M): C 178.599 178.599 178.871 -0.272 RESID 81 (M): CA 59.665 59.665 59.416 0.249 RESID 81 (M): CB 32.534 32.534 32.647 -0.113 RESID 81 (M): H 7.870 7.870 8.015 -0.145 RESID 82 (L): N 119.662 119.662 118.295 1.367 RESID 82 (L): C 179.638 179.638 179.327 0.311 RESID 82 (L): CA 57.669 57.669 57.069 0.600 RESID 82 (L): CB 40.783 40.783 41.703 -0.920 RESID 82 (L): H 8.488 8.488 7.866 0.622 RESID 83 (A): N 120.827 120.827 121.466 -0.639 RESID 83 (A): C 179.323 179.323 179.755 -0.432 RESID 83 (A): CA 54.073 54.073 54.642 -0.569 RESID 83 (A): CB 18.326 18.326 18.674 -0.348 RESID 83 (A): H 7.704 7.704 8.024 -0.320 RESID 84 (N): N 115.853 115.853 114.195 1.658 RESID 84 (N): C 178.944 178.944 176.188 2.756 RESID 84 (N): CA 54.167 54.167 54.823 -0.656 RESID 84 (N): CB 39.465 39.465 38.488 0.977 RESID 84 (N): H 7.729 7.729 8.026 -0.297 RESID 85 (T): N 112.611 112.611 108.212 4.399 RESID 85 (T): C 175.569 175.569 175.066 0.503 RESID 85 (T): CA 63.086 63.086 62.502 0.584 RESID 85 (T): CB 70.071 70.071 68.935 1.136 RESID 85 (T): H 7.698 7.698 7.306 0.392 RESID 86 (V): N 121.812 121.812 121.287 0.525 RESID 86 (V): C 174.573 174.573 176.644 -2.071 RESID 86 (V): CA 62.811 62.811 64.669 -1.858 RESID 86 (V): CB 32.730 32.730 32.068 0.662 RESID 86 (V): H 7.874 7.874 7.185 0.689 RESID 87 (E): N 124.330 124.330 119.321 5.009 RESID 87 (E): C 176.280 176.280 174.947 1.333 RESID 87 (E): CA 56.877 56.877 56.166 0.711 RESID 87 (E): CB 29.852 29.852 30.012 -0.160 RESID 87 (E): H 8.403 8.403 8.328 0.075 RESID 88 (K): N 122.065 122.065 124.556 -2.491 RESID 88 (K): C 176.966 176.966 176.194 0.772 RESID 88 (K): CA 56.799 56.799 56.280 0.519 RESID 88 (K): CB 32.597 32.597 33.643 -1.046 RESID 88 (K): H 8.330 8.330 8.123 0.207 RESID 89 (S): N 116.192 116.192 118.080 -1.888 RESID 89 (S): C 176.865 176.865 174.620 2.245 RESID 89 (S): CA 59.008 59.008 59.081 -0.073 RESID 89 (S): CB 63.765 63.765 63.327 0.438 RESID 89 (S): H 8.247 8.247 8.655 -0.408 RESID 90 (E): N 122.006 122.006 120.108 1.898 RESID 90 (E): C 174.702 174.702 176.116 -1.414 RESID 90 (E): CA 57.231 57.231 55.800 1.431 RESID 90 (E): CB 29.442 29.442 30.291 -0.850 RESID 90 (E): H 8.560 8.560 7.723 0.837 RESID 91 (G): N 110.052 110.052 107.696 2.356 RESID 91 (G): C 177.170 177.170 173.949 3.221 RESID 91 (G): CA 45.634 45.634 44.905 0.729 RESID 91 (G): H 8.358 8.358 8.308 0.050 RESID 92 (Q): N 120.053 120.053 119.109 0.944 RESID 92 (Q): C 173.905 173.905 175.828 -1.923 RESID 92 (Q): CA 55.261 55.261 54.818 0.443 RESID 92 (Q): CB 29.573 29.573 29.511 0.062 RESID 92 (Q): H 8.075 8.075 8.113 -0.038 RESID 93 (V): N 123.434 123.434 120.665 2.769 RESID 93 (V): C 175.667 175.667 175.963 -0.296 RESID 93 (V): CA 62.914 62.914 63.566 -0.652 RESID 93 (V): CB 32.629 32.629 32.216 0.413 RESID 93 (V): H 8.370 8.370 8.491 -0.121 RESID 94 (D): N 125.761 125.761 121.756 4.005 RESID 94 (D): C 175.704 175.704 174.975 0.729 RESID 94 (D): CA 53.743 53.743 53.437 0.306 RESID 94 (D): CB 40.771 40.771 40.173 0.598 RESID 94 (D): H 8.550 8.550 8.196 0.354 RESID 95 (V): N 125.064 125.064 121.719 3.345 RESID 95 (V): C 176.465 176.465 176.865 -0.400 RESID 95 (V): CA 65.487 65.487 63.783 1.704 RESID 95 (V): CB 31.773 31.773 31.441 0.332 RESID 95 (V): H 8.300 8.300 7.858 0.442 RESID 96 (E): N 120.880 120.880 122.161 -1.281 RESID 96 (E): C 177.523 177.523 177.392 0.131 RESID 96 (E): CA 59.157 59.157 58.804 0.353 RESID 96 (E): CB 28.575 28.575 29.454 -0.879 RESID 96 (E): H 8.297 8.297 8.695 -0.398 RESID 97 (K): N 121.943 121.943 117.001 4.942 RESID 97 (K): C 179.434 179.434 178.305 1.129 RESID 97 (K): CA 59.186 59.186 56.881 2.305 RESID 97 (K): CB 32.036 32.036 31.714 0.322 RESID 97 (K): H 7.979 7.979 7.944 0.035 RESID 98 (W): N 121.420 121.420 121.381 0.039 RESID 98 (W): C 178.673 178.673 178.369 0.304 RESID 98 (W): CA 60.176 60.176 59.727 0.449 RESID 98 (W): CB 29.340 29.340 28.887 0.453 RESID 98 (W): H 8.202 8.202 7.852 0.350 RESID 99 (K): N 118.236 118.236 119.025 -0.789 RESID 99 (K): C 177.374 177.374 178.867 -1.493 RESID 99 (K): CA 59.812 59.812 59.245 0.568 RESID 99 (K): CB 32.042 32.042 31.636 0.406 RESID 99 (K): H 8.346 8.346 8.609 -0.263 RESID 100 (F): N 120.365 120.365 118.083 2.282 RESID 100 (F): C 179.193 179.193 178.521 0.672 RESID 100 (F): CA 60.902 60.902 61.654 -0.751 RESID 100 (F): CB 38.875 38.875 38.568 0.307 RESID 100 (F): H 7.916 7.916 8.417 -0.501 RESID 101 (M): N 121.837 121.837 121.230 0.607 RESID 101 (M): C 178.172 178.172 178.314 -0.142 RESID 101 (M): CA 58.625 58.625 58.924 -0.299 RESID 101 (M): CB 32.081 32.081 32.977 -0.896 RESID 101 (M): H 8.393 8.393 8.462 -0.069 RESID 102 (M): N 119.901 119.901 119.259 0.642 RESID 102 (M): C 178.655 178.655 177.964 0.691 RESID 102 (M): CA 57.867 57.867 59.320 -1.453 RESID 102 (M): CB 32.414 32.414 32.553 -0.139 RESID 102 (M): H 8.174 8.174 8.368 -0.194 RESID 103 (K): N 120.555 120.555 119.829 0.726 RESID 103 (K): C 177.857 177.857 178.887 -1.030 RESID 103 (K): CA 58.592 58.592 59.936 -1.344 RESID 103 (K): CB 31.816 31.816 32.553 -0.737 RESID 103 (K): H 7.899 7.899 8.267 -0.368 RESID 104 (T): N 115.450 115.450 112.507 2.943 RESID 104 (T): C 179.267 179.267 176.737 2.530 RESID 104 (T): CA 64.914 64.914 65.616 -0.702 RESID 104 (T): CB 69.103 69.103 68.830 0.273 RESID 104 (T): H 7.895 7.895 8.068 -0.173 RESID 105 (A): N 124.862 124.862 124.224 0.638 RESID 105 (A): C 176.057 176.057 179.001 -2.944 RESID 105 (A): CA 54.106 54.106 54.953 -0.847 RESID 105 (A): CB 18.493 18.493 18.411 0.082 RESID 105 (A): H 7.896 7.896 8.119 -0.223 RESID 106 (Q): N 117.285 117.285 117.297 -0.012 RESID 106 (Q): C 178.655 178.655 177.924 0.731 RESID 106 (Q): CA 56.913 56.913 57.623 -0.710 RESID 106 (Q): CB 29.148 29.148 28.824 0.324 RESID 106 (Q): H 7.944 7.944 8.128 -0.184 RESID 107 (G): N 107.494 107.494 106.760 0.734 RESID 107 (G): C 177.597 177.597 175.300 2.297 RESID 107 (G): CA 45.975 45.975 45.268 0.707 RESID 107 (G): H 7.852 7.852 7.803 0.049 RESID 108 (G): N 109.642 109.642 110.425 -0.783 RESID 108 (G): C 174.740 174.740 173.809 0.931 RESID 108 (G): CA 45.151 45.151 45.563 -0.412 RESID 108 (G): H 8.313 8.313 8.081 0.232 RESID 109 (G): N 108.058 108.058 107.289 0.769 RESID 109 (G): C 174.313 174.313 173.444 0.869 RESID 109 (G): CA 44.659 44.659 44.708 -0.049 RESID 109 (G): H 8.059 8.059 7.787 0.272 RESID 110 (H): N 118.432 118.432 117.255 1.177 RESID 110 (H): C 173.348 173.348 173.598 -0.250 RESID 110 (H): CA 55.590 55.590 57.710 -2.120 RESID 110 (H): CB 28.502 28.502 27.462 1.040 RESID 110 (H): H 8.261 8.261 8.296 -0.035 RESID 111 (R): N 122.052 122.052 118.464 3.588 RESID 111 (R): C 174.908 174.908 174.826 0.082 RESID 111 (R): CA 55.233 55.233 54.418 0.815 RESID 111 (R): CB 31.125 31.125 33.369 -2.244 RESID 111 (R): H 8.597 8.597 8.273 0.324 RESID 112 (T): N 120.248 120.248 118.241 2.007 RESID 112 (T): C 176.447 176.447 174.524 1.923 RESID 112 (T): CA 63.723 63.723 62.947 0.776 RESID 112 (T): CB 68.984 68.984 69.578 -0.594 RESID 112 (T): H 8.577 8.577 8.355 0.222 RESID 113 (L): N 130.382 130.382 126.730 3.652 RESID 113 (L): C 174.294 174.294 175.339 -1.045 RESID 113 (L): CA 56.791 56.791 54.616 2.175 RESID 113 (L): CB 41.705 41.705 42.914 -1.209 RESID 113 (L): H 8.515 8.515 8.771 -0.256 RESID 114 (L): N 118.829 118.829 121.991 -3.162 RESID 114 (L): C 175.278 175.278 176.644 -1.366 RESID 114 (L): CA 51.667 51.667 52.583 -0.916 RESID 114 (L): CB 42.454 42.454 44.505 -2.051 RESID 114 (L): H 6.454 6.454 7.991 -1.537 RESID 115 (Y): N 119.059 119.059 121.370 -2.311 RESID 115 (Y): C 177.152 177.152 177.334 -0.182 RESID 115 (Y): CA 62.452 62.452 60.667 1.785 RESID 115 (Y): CB 38.058 38.058 37.961 0.097 RESID 115 (Y): H 8.797 8.797 8.718 0.079 RESID 116 (G): N 115.795 115.795 113.389 2.406 RESID 116 (G): C 178.061 178.061 173.916 4.145 RESID 116 (G): CA 45.100 45.100 45.097 0.002 RESID 116 (G): H 9.672 9.672 9.139 0.533 RESID 117 (H): N 122.193 122.193 121.526 0.667 RESID 117 (H): C 175.463 175.463 173.835 1.628 RESID 117 (H): CA 56.119 56.119 55.708 0.411 RESID 117 (H): CB 32.293 32.293 30.323 1.970 RESID 117 (H): H 8.113 8.113 7.831 0.282 RESID 118 (A): N 120.893 120.893 126.701 -5.808 RESID 118 (A): C 173.775 173.775 176.127 -2.352 RESID 118 (A): CA 50.378 50.378 51.407 -1.029 RESID 118 (A): CB 21.646 21.646 19.578 2.068 RESID 118 (A): H 9.458 9.458 8.967 0.491 RESID 120 (L): N 119.631 119.631 124.114 -4.483 RESID 120 (L): C 173.367 173.367 174.746 -1.379 RESID 120 (L): CA 56.217 56.217 52.866 3.351 RESID 120 (L): CB 39.519 39.519 43.871 -4.352 RESID 120 (L): H 8.746 8.746 8.227 0.519 RESID 121 (L): N 118.900 118.900 127.031 -8.131 RESID 121 (L): C 171.400 171.400 175.738 -4.338 RESID 121 (L): CA 52.852 52.852 53.727 -0.875 RESID 121 (L): CB 43.452 43.452 42.726 0.726 RESID 121 (L): H 8.590 8.590 8.553 0.037 RESID 122 (R): N 123.588 123.588 124.985 -1.397 RESID 122 (R): C 176.465 176.465 175.465 1.000 RESID 122 (R): CA 54.403 54.403 53.999 0.404 RESID 122 (R): CB 32.897 32.897 31.653 1.244 RESID 122 (R): H 9.077 9.077 8.747 0.330 RESID 123 (H): N 131.440 131.440 127.613 3.827 RESID 123 (H): C 175.704 175.704 175.671 0.033 RESID 123 (H): CA 56.637 56.637 56.798 -0.161 RESID 123 (H): CB 31.261 31.261 30.006 1.255 RESID 123 (H): H 9.622 9.622 8.502 1.120 RESID 124 (S): N 127.024 127.024 124.575 2.449 RESID 124 (S): C 175.686 175.686 175.577 0.109 RESID 124 (S): CA 62.010 62.010 61.998 0.012 RESID 124 (S): CB 62.912 62.912 63.080 -0.168 RESID 124 (S): H 7.840 7.840 7.778 0.062 RESID 125 (Y): N 119.708 119.708 120.136 -0.428 RESID 125 (Y): C 180.696 180.696 177.383 3.313 RESID 125 (Y): CA 60.903 60.903 60.581 0.322 RESID 125 (Y): CB 38.744 38.744 38.347 0.397 RESID 125 (Y): H 8.746 8.746 7.496 1.250 RESID 126 (S): N 110.333 110.333 113.243 -2.910 RESID 126 (S): C 176.543 176.543 175.929 0.614 RESID 126 (S): CA 59.366 59.366 59.310 0.056 RESID 126 (S): CB 65.282 65.282 64.280 1.002 RESID 126 (S): H 7.004 7.004 8.180 -1.176 RESID 127 (G): N 113.322 113.322 109.118 4.204 RESID 127 (G): C 176.428 176.428 174.660 1.768 RESID 127 (G): CA 46.064 46.064 45.789 0.275 RESID 127 (G): H 8.181 8.181 8.392 -0.211 RESID 128 (M): N 118.598 118.598 118.646 -0.048 RESID 128 (M): C 173.200 173.200 175.070 -1.870 RESID 128 (M): CA 55.429 55.429 56.661 -1.232 RESID 128 (M): CB 35.988 35.988 34.688 1.300 RESID 128 (M): H 7.551 7.551 7.473 0.078 RESID 129 (Y): N 116.715 116.715 114.424 2.291 RESID 129 (Y): C 172.884 172.884 175.837 -2.953 RESID 129 (Y): CA 58.658 58.658 57.134 1.524 RESID 129 (Y): CB 40.914 40.914 41.215 -0.301 RESID 129 (Y): H 8.923 8.923 8.493 0.430 RESID 130 (L): N 123.061 123.061 125.906 -2.845 RESID 130 (L): C 176.677 176.677 176.718 -0.041 RESID 130 (L): CA 56.311 56.311 56.214 0.097 RESID 130 (L): CB 42.909 42.909 42.460 0.449 RESID 130 (L): H 8.236 8.236 8.887 -0.651 RESID 131 (C): N 126.618 126.618 124.609 2.009 RESID 131 (C): C 177.616 177.616 173.496 4.120 RESID 131 (C): CA 57.028 57.028 55.632 1.396 RESID 131 (C): CB 32.339 32.339 30.722 1.617 RESID 131 (C): H 9.516 9.516 9.566 -0.050 RESID 132 (C): N 124.860 124.860 123.846 1.014 RESID 132 (C): C 172.309 172.309 174.522 -2.213 RESID 132 (C): CA 59.436 59.436 57.930 1.506 RESID 132 (C): CB 27.383 27.383 26.426 0.957 RESID 132 (C): H 8.142 8.142 8.264 -0.122 RESID 133 (L): N 131.382 131.382 128.630 2.752 RESID 133 (L): C 174.035 174.035 177.901 -3.866 RESID 133 (L): CA 54.799 54.799 54.549 0.250 RESID 133 (L): CB 41.109 41.109 42.468 -1.359 RESID 133 (L): H 9.008 9.008 8.256 0.752 RESID 134 (S): N 112.103 112.103 114.422 -2.319 RESID 134 (S): C 175.519 175.519 174.020 1.499 RESID 134 (S): CA 58.320 58.320 58.725 -0.405 RESID 134 (S): CB 63.979 63.979 62.751 1.228 RESID 134 (S): H 8.229 8.229 8.664 -0.435 RESID 135 (T): N 111.693 111.693 112.934 -1.241 RESID 135 (T): C 174.535 174.535 174.923 -0.388 RESID 135 (T): CA 60.703 60.703 60.185 0.518 RESID 135 (T): CB 70.624 70.624 70.613 0.011 RESID 135 (T): H 7.292 7.292 7.378 -0.086 RESID 136 (S): N 117.260 117.260 123.084 -5.824 RESID 136 (S): C 173.478 173.478 175.179 -1.701 RESID 136 (S): CA 57.537 57.537 61.421 -3.884 RESID 136 (S): CB 64.593 64.593 63.738 0.855 RESID 136 (S): H 8.544 8.544 9.164 -0.620 RESID 137 (R): N 124.804 124.804 117.412 7.392 RESID 137 (R): C 175.000 175.000 175.562 -0.562 RESID 137 (R): CA 56.922 56.922 57.613 -0.691 RESID 137 (R): CB 30.733 30.733 27.840 2.893 RESID 137 (R): H 9.231 9.231 9.030 0.201 RESID 138 (S): N 126.225 126.225 112.076 14.149 RESID 138 (S): C 175.871 175.871 174.006 1.865 RESID 138 (S): CA 61.891 61.891 58.770 3.121 RESID 138 (S): CB 62.730 62.730 64.708 -1.978 RESID 138 (S): H 7.891 7.891 8.376 -0.485 RESID 140 (T): N 114.799 114.799 112.388 2.411 RESID 140 (T): C 173.756 173.756 174.765 -1.009 RESID 140 (T): CA 62.895 62.895 63.033 -0.138 RESID 140 (T): CB 69.332 69.332 68.856 0.476 RESID 140 (T): H 8.168 8.168 8.307 -0.139 RESID 141 (D): N 121.772 121.772 122.306 -0.534 RESID 141 (D): C 174.795 174.795 174.879 -0.084 RESID 141 (D): CA 54.001 54.001 54.677 -0.676 RESID 141 (D): CB 40.914 40.914 40.754 0.160 RESID 141 (D): H 8.049 8.049 7.640 0.409 RESID 142 (K): N 121.585 121.585 118.208 3.377 RESID 142 (K): C 176.274 176.274 176.154 0.120 RESID 142 (K): CA 57.106 57.106 56.500 0.606 RESID 142 (K): CB 31.369 31.369 31.380 -0.011 RESID 142 (K): H 8.376 8.376 7.711 0.665 RESID 143 (L): N 119.604 119.604 118.728 0.876 RESID 143 (L): C 176.798 176.798 176.842 -0.044 RESID 143 (L): CA 55.261 55.261 57.734 -2.473 RESID 143 (L): CB 41.487 41.487 41.391 0.096 RESID 143 (L): H 8.262 8.262 7.924 0.338 RESID 144 (A): N 123.881 123.881 116.084 7.797 RESID 144 (A): C 176.410 176.410 176.582 -0.172 RESID 144 (A): CA 51.335 51.335 50.523 0.812 RESID 144 (A): CB 20.924 20.924 20.957 -0.033 RESID 144 (A): H 7.614 7.614 7.598 0.016 RESID 145 (F): N 120.083 120.083 118.375 1.708 RESID 145 (F): C 176.948 176.948 175.459 1.489 RESID 145 (F): CA 55.872 55.872 56.817 -0.945 RESID 145 (F): CB 42.468 42.468 41.281 1.188 RESID 145 (F): H 8.647 8.647 8.737 -0.090 RESID 146 (D): N 119.893 119.893 119.823 0.070 RESID 146 (D): C 175.519 175.519 174.746 0.773 RESID 146 (D): CA 54.679 54.679 54.272 0.407 RESID 146 (D): CB 42.169 42.169 43.058 -0.889 RESID 146 (D): H 8.692 8.692 8.852 -0.160 RESID 147 (V): N 118.800 118.800 121.750 -2.950 RESID 147 (V): C 174.053 174.053 175.523 -1.470 RESID 147 (V): CA 60.671 60.671 61.386 -0.716 RESID 147 (V): CB 35.326 35.326 33.063 2.263 RESID 147 (V): H 8.224 8.224 8.623 -0.399 RESID 148 (G): N 113.226 113.226 114.619 -1.393 RESID 148 (G): C 175.141 175.141 172.181 2.960 RESID 148 (G): CA 45.384 45.384 43.640 1.744 RESID 148 (G): H 8.594 8.594 8.809 -0.215 RESID 149 (L): N 120.880 120.880 119.478 1.402 RESID 149 (L): C 170.973 170.973 175.143 -4.170 RESID 149 (L): CA 53.299 53.299 53.707 -0.408 RESID 149 (L): CB 43.938 43.938 45.235 -1.297 RESID 149 (L): H 8.303 8.303 8.094 0.209 RESID 150 (Q): N 118.978 118.978 120.439 -1.461 RESID 150 (Q): C 177.133 177.133 175.949 1.184 RESID 150 (Q): CA 54.723 54.723 54.836 -0.113 RESID 150 (Q): CB 32.690 32.690 32.230 0.460 RESID 150 (Q): H 9.115 9.115 8.736 0.379 RESID 151 (E): N 121.344 121.344 123.511 -2.167 RESID 151 (E): C 175.333 175.333 176.122 -0.789 RESID 151 (E): CA 59.140 59.140 58.397 0.743 RESID 151 (E): CB 30.735 30.735 29.936 0.799 RESID 151 (E): H 9.142 9.142 8.760 0.382 RESID 152 (D): N 117.494 117.494 118.063 -0.569 RESID 152 (D): C 176.391 176.391 176.984 -0.593 RESID 152 (D): CA 54.139 54.139 54.228 -0.089 RESID 152 (D): CB 41.920 41.920 41.642 0.277 RESID 152 (D): H 8.023 8.023 8.130 -0.107 RESID 153 (T): N 111.969 111.969 108.596 3.373 RESID 153 (T): C 175.964 175.964 174.658 1.306 RESID 153 (T): CA 61.894 61.894 61.939 -0.045 RESID 153 (T): CB 68.903 68.903 69.320 -0.417 RESID 153 (T): H 7.985 7.985 8.138 -0.153 RESID 154 (T): N 113.978 113.978 115.428 -1.450 RESID 154 (T): C 175.000 175.000 174.733 0.267 RESID 154 (T): CA 62.359 62.359 63.222 -0.863 RESID 154 (T): CB 69.210 69.210 68.928 0.282 RESID 154 (T): H 7.790 7.790 7.660 0.130 RESID 155 (G): N 108.411 108.411 114.929 -6.518 RESID 155 (G): C 174.702 174.702 172.698 2.004 RESID 155 (G): CA 44.737 44.737 44.678 0.059 RESID 155 (G): H 7.639 7.639 8.009 -0.370 RESID 156 (E): N 118.666 118.666 120.797 -2.131 RESID 156 (E): C 173.571 173.571 177.808 -4.237 RESID 156 (E): CA 59.352 59.352 56.946 2.406 RESID 156 (E): CB 31.248 31.248 30.328 0.920 RESID 156 (E): H 8.606 8.606 8.688 -0.082 RESID 157 (A): N 118.664 118.664 123.932 -5.268 RESID 157 (A): C 177.727 177.727 178.486 -0.759 RESID 157 (A): CA 55.063 55.063 54.541 0.522 RESID 157 (A): CB 18.856 18.856 18.256 0.601 RESID 157 (A): H 8.159 8.159 8.466 -0.307 RESID 158 (C): N 114.681 114.681 114.823 -0.142 RESID 158 (C): C 179.972 179.972 173.604 6.368 RESID 158 (C): CA 57.585 57.585 58.592 -1.007 RESID 158 (C): CB 27.977 27.977 27.089 0.888 RESID 158 (C): H 7.973 7.973 8.223 -0.250 RESID 165 (A): N 122.416 122.416 127.583 -5.167 RESID 165 (A): C 176.743 176.743 177.838 -1.095 RESID 165 (A): CA 52.390 52.390 53.669 -1.278 RESID 165 (A): CB 20.486 20.486 19.311 1.175 RESID 165 (A): H 8.190 8.190 8.590 -0.400 RESID 166 (S): N 111.681 111.681 113.394 -1.713 RESID 166 (S): C 176.876 176.876 174.381 2.495 RESID 166 (S): CA 56.863 56.863 57.055 -0.192 RESID 166 (S): CB 65.738 65.738 64.491 1.247 RESID 166 (S): H 7.690 7.690 7.721 -0.031 RESID 167 (K): N 121.655 121.655 118.975 2.680 RESID 167 (K): C 175.241 175.241 176.330 -1.089 RESID 167 (K): CA 55.297 55.297 57.224 -1.927 RESID 167 (K): CB 31.364 31.364 32.403 -1.039 RESID 167 (K): H 8.230 8.230 8.457 -0.227 RESID 168 (Q): N 117.832 117.832 116.488 1.344 RESID 168 (Q): C 176.836 176.836 176.415 0.421 RESID 168 (Q): CA 57.366 57.366 56.483 0.883 RESID 168 (Q): CB 28.979 28.979 28.642 0.337 RESID 168 (Q): H 8.134 8.134 8.224 -0.090 RESID 169 (R): N 117.052 117.052 120.304 -3.252 RESID 169 (R): C 175.946 175.946 175.366 0.580 RESID 169 (R): CA 52.885 52.885 55.000 -2.115 RESID 169 (R): CB 32.795 32.795 30.801 1.994 RESID 169 (R): H 7.209 7.209 7.735 -0.526 RESID 170 (S): N 114.335 114.335 114.396 -0.061 RESID 170 (S): C 174.387 174.387 173.299 1.088 RESID 170 (S): CA 56.976 56.976 56.726 0.250 RESID 170 (S): CB 66.348 66.348 66.881 -0.533 RESID 170 (S): H 8.279 8.279 8.376 -0.097 RESID 171 (E): N 121.428 121.428 120.856 0.572 RESID 171 (E): C 173.293 173.293 177.343 -4.050 RESID 171 (E): CA 58.658 58.658 57.300 1.358 RESID 171 (E): CB 28.693 28.693 28.660 0.033 RESID 171 (E): H 8.540 8.540 8.714 -0.174 RESID 172 (G): N 113.162 113.162 114.365 -1.203 RESID 172 (G): C 177.504 177.504 174.572 2.932 RESID 172 (G): CA 45.452 45.452 44.941 0.511 RESID 172 (G): H 8.676 8.676 9.061 -0.385 RESID 173 (E): N 119.545 119.545 121.376 -1.831 RESID 173 (E): C 173.311 173.311 176.068 -2.757 RESID 173 (E): CA 55.689 55.689 56.692 -1.003 RESID 173 (E): CB 31.204 31.204 30.785 0.419 RESID 173 (E): H 7.805 7.805 7.836 -0.031 RESID 174 (K): N 120.834 120.834 121.016 -0.182 RESID 174 (K): C 175.352 175.352 176.714 -1.362 RESID 174 (K): CA 57.207 57.207 56.711 0.496 RESID 174 (K): CB 34.185 34.185 32.734 1.451 RESID 174 (K): H 8.215 8.215 8.390 -0.175 RESID 175 (V): N 122.529 122.529 124.577 -2.048 RESID 175 (V): C 176.595 176.595 175.724 0.871 RESID 175 (V): CA 63.046 63.046 62.106 0.940 RESID 175 (V): CB 31.265 31.265 31.795 -0.530 RESID 175 (V): H 7.914 7.914 8.664 -0.750 RESID 176 (R): N 127.622 127.622 127.144 0.478 RESID 176 (R): C 175.742 175.742 176.910 -1.168 RESID 176 (R): CA 55.767 55.767 53.245 2.522 RESID 176 (R): CB 30.480 30.480 31.325 -0.845 RESID 176 (R): H 7.570 7.570 8.577 -1.007 RESID 177 (V): N 122.521 122.521 121.537 0.984 RESID 177 (V): C 177.523 177.523 177.232 0.291 RESID 177 (V): CA 65.322 65.322 64.433 0.889 RESID 177 (V): CB 31.431 31.431 31.314 0.117 RESID 177 (V): H 8.276 8.276 7.970 0.306 RESID 179 (D): N 122.577 122.577 123.335 -0.758 RESID 179 (D): C 174.554 174.554 175.816 -1.262 RESID 179 (D): CA 54.687 54.687 54.694 -0.007 RESID 179 (D): CB 40.417 40.417 41.196 -0.779 RESID 179 (D): H 7.848 7.848 7.917 -0.069 RESID 180 (D): N 121.916 121.916 124.489 -2.573 RESID 180 (D): C 174.610 174.610 175.706 -1.096 RESID 180 (D): CA 54.379 54.379 54.932 -0.553 RESID 180 (D): CB 42.178 42.178 40.706 1.472 RESID 180 (D): H 8.521 8.521 8.569 -0.048 RESID 181 (L): N 121.499 121.499 123.776 -2.277 RESID 181 (L): C 175.166 175.166 176.738 -1.572 RESID 181 (L): CA 54.379 54.379 53.725 0.654 RESID 181 (L): CB 45.395 45.395 44.401 0.994 RESID 181 (L): H 9.782 9.782 9.098 0.684 RESID 185 (S): N 122.939 122.939 122.407 0.532 RESID 185 (S): C 175.871 175.871 175.827 0.044 RESID 185 (S): CA 57.514 57.514 57.961 -0.447 RESID 185 (S): CB 62.772 62.772 63.433 -0.661 RESID 185 (S): H 9.183 9.183 9.016 0.167 RESID 186 (V): N 131.799 131.799 127.232 4.567 RESID 186 (V): C 177.226 177.226 176.906 0.320 RESID 186 (V): CA 65.883 65.883 65.551 0.332 RESID 186 (V): CB 31.190 31.190 31.717 -0.527 RESID 186 (V): H 8.285 8.285 8.174 0.111 RESID 187 (S): N 110.228 110.228 114.556 -4.328 RESID 187 (S): C 177.077 177.077 175.604 1.473 RESID 187 (S): CA 60.200 60.200 60.565 -0.365 RESID 187 (S): CB 62.264 62.264 63.547 -1.283 RESID 187 (S): H 7.000 7.000 7.985 -0.985 RESID 188 (S): N 115.022 115.022 115.590 -0.568 RESID 188 (S): C 176.632 176.632 173.638 2.994 RESID 188 (S): CA 58.889 58.889 57.809 1.081 RESID 188 (S): CB 66.818 66.818 63.676 3.142 RESID 188 (S): H 7.886 7.886 7.497 0.389 RESID 189 (E): N 118.477 118.477 118.462 0.015 RESID 189 (E): C 175.000 175.000 174.822 0.178 RESID 189 (E): CA 58.562 58.562 58.052 0.510 RESID 189 (E): CB 27.420 27.420 27.260 0.160 RESID 189 (E): H 7.929 7.929 8.284 -0.355 RESID 190 (R): N 116.828 116.828 117.694 -0.866 RESID 190 (R): C 173.868 173.868 175.964 -2.096 RESID 190 (R): CA 54.238 54.238 54.615 -0.377 RESID 190 (R): CB 32.141 32.141 32.635 -0.494 RESID 190 (R): H 6.723 6.723 8.034 -1.311 RESID 191 (Y): N 118.733 118.733 121.160 -2.427 RESID 191 (Y): C 174.368 174.368 177.362 -2.994 RESID 191 (Y): CA 57.405 57.405 58.676 -1.271 RESID 191 (Y): CB 39.444 39.444 39.476 -0.032 RESID 191 (Y): H 8.912 8.912 8.967 -0.055 RESID 192 (L): N 123.460 123.460 124.425 -0.965 RESID 192 (L): C 176.753 176.753 176.054 0.699 RESID 192 (L): CA 57.061 57.061 54.156 2.905 RESID 192 (L): CB 41.351 41.351 40.590 0.761 RESID 192 (L): H 8.836 8.836 8.902 -0.066 RESID 193 (H): N 134.195 134.195 125.205 8.990 RESID 193 (H): C 178.766 178.766 174.383 4.383 RESID 193 (H): CA 56.349 56.349 56.038 0.312 RESID 193 (H): CB 31.613 31.613 31.812 -0.199 RESID 193 (H): H 10.227 10.227 8.856 1.371 RESID 194 (L): N 128.500 128.500 127.285 1.215 RESID 194 (L): C 170.268 170.268 175.270 -5.002 RESID 194 (L): CA 54.139 54.139 53.680 0.459 RESID 194 (L): CB 44.036 44.036 43.830 0.206 RESID 194 (L): H 7.784 7.784 7.623 0.161 RESID 195 (S): N 122.195 122.195 122.368 -0.173 RESID 195 (S): C 174.740 174.740 173.422 1.318 RESID 195 (S): CA 56.814 56.814 57.134 -0.320 RESID 195 (S): CB 66.260 66.260 66.009 0.251 RESID 195 (S): H 9.042 9.042 9.059 -0.017 RESID 196 (Y): N 124.809 124.809 126.194 -1.385 RESID 196 (Y): C 172.439 172.439 175.656 -3.217 RESID 196 (Y): CA 57.019 57.019 56.881 0.138 RESID 196 (Y): CB 39.817 39.817 38.238 1.579 RESID 196 (Y): H 8.657 8.657 8.906 -0.249 RESID 197 (G): N 114.111 114.111 115.072 -0.961 RESID 197 (G): C 176.113 176.113 173.945 2.168 RESID 197 (G): CA 45.492 45.492 44.141 1.351 RESID 197 (G): H 8.030 8.030 8.072 -0.042 RESID 200 (S): N 113.158 113.158 115.678 -2.520 RESID 200 (S): C 172.661 172.661 172.150 0.511 RESID 200 (S): CA 56.890 56.890 57.130 -0.240 RESID 200 (S): CB 65.522 65.522 65.827 -0.305 RESID 200 (S): H 6.893 6.893 7.517 -0.624 RESID 201 (W): N 122.521 122.521 120.105 2.416 RESID 201 (W): C 171.813 171.813 175.971 -4.158 RESID 201 (W): CA 56.990 56.990 56.338 0.652 RESID 201 (W): CB 31.501 31.501 32.038 -0.537 RESID 201 (W): H 8.243 8.243 8.185 0.058 RESID 202 (H): N 121.171 121.171 118.532 2.639 RESID 202 (H): C 173.805 173.805 173.652 0.153 RESID 202 (H): CA 55.169 55.169 54.846 0.323 RESID 202 (H): CB 32.254 32.254 34.120 -1.867 RESID 202 (H): H 9.383 9.383 9.407 -0.024 RESID 203 (V): N 119.943 119.943 121.493 -1.550 RESID 203 (V): C 172.439 172.439 174.436 -1.997 RESID 203 (V): CA 58.683 58.683 59.640 -0.957 RESID 203 (V): CB 33.957 33.957 34.578 -0.621 RESID 203 (V): H 8.649 8.649 8.843 -0.194 RESID 204 (D): N 127.907 127.907 126.055 1.852 RESID 204 (D): C 173.162 173.162 173.801 -0.639 RESID 204 (D): CA 53.545 53.545 52.857 0.688 RESID 204 (D): CB 42.169 42.169 44.283 -2.114 RESID 204 (D): H 9.822 9.822 9.080 0.742 RESID 205 (A): N 121.047 121.047 121.201 -0.154 RESID 205 (A): C 172.754 172.754 176.237 -3.483 RESID 205 (A): CA 50.147 50.147 50.600 -0.453 RESID 205 (A): CB 19.642 19.642 19.431 0.211 RESID 205 (A): H 9.176 9.176 8.354 0.822 RESID 206 (A): N 127.318 127.318 127.466 -0.148 RESID 206 (A): C 176.465 176.465 176.058 0.407 RESID 206 (A): CA 50.609 50.609 49.774 0.835 RESID 206 (A): CB 23.819 23.819 21.938 1.881 RESID 206 (A): H 9.088 9.088 8.188 0.900 RESID 207 (F): N 117.878 117.878 115.424 2.454 RESID 207 (F): C 176.576 176.576 175.848 0.728 RESID 207 (F): CA 59.714 59.714 59.200 0.514 RESID 207 (F): CB 38.239 38.239 38.605 -0.366 RESID 207 (F): H 8.953 8.953 8.637 0.316 RESID 208 (Q): N 117.531 117.531 116.966 0.565 RESID 208 (Q): C 175.166 175.166 175.307 -0.141 RESID 208 (Q): CA 55.096 55.096 54.021 1.075 RESID 208 (Q): CB 30.437 30.437 30.875 -0.438 RESID 208 (Q): H 6.613 6.613 7.713 -1.100 RESID 209 (Q): N 117.318 117.318 122.394 -5.076 RESID 209 (Q): C 173.162 173.162 175.791 -2.629 RESID 209 (Q): CA 56.217 56.217 56.696 -0.479 RESID 209 (Q): CB 29.912 29.912 29.477 0.435 RESID 209 (Q): H 8.108 8.108 8.363 -0.255 RESID 210 (T): N 116.616 116.616 113.743 2.873 RESID 210 (T): C 176.150 176.150 172.650 3.500 RESID 210 (T): CA 62.848 62.848 61.504 1.344 RESID 210 (T): CB 73.244 73.244 70.227 3.017 RESID 210 (T): H 6.641 6.641 8.211 -1.570 RESID 211 (L): N 126.776 126.776 127.052 -0.276 RESID 211 (L): C 171.418 171.418 175.650 -4.232 RESID 211 (L): CA 55.012 55.012 54.706 0.306 RESID 211 (L): CB 41.627 41.627 42.435 -0.808 RESID 211 (L): H 8.418 8.418 8.423 -0.005 RESID 212 (W): N 124.678 124.678 124.774 -0.096 RESID 212 (W): C 175.742 175.742 176.057 -0.315 RESID 212 (W): CA 56.052 56.052 55.524 0.528 RESID 212 (W): CB 31.169 31.169 32.565 -1.396 RESID 212 (W): H 9.462 9.462 9.179 0.283 RESID 213 (S): N 118.197 118.197 119.306 -1.109 RESID 213 (S): C 175.575 175.575 174.021 1.554 RESID 213 (S): CA 57.141 57.141 57.877 -0.737 RESID 213 (S): CB 64.800 64.800 63.654 1.146 RESID 213 (S): H 9.642 9.642 9.277 0.365 RESID 214 (V): N 125.581 125.581 128.579 -2.998 RESID 214 (V): C 174.183 174.183 174.618 -0.435 RESID 214 (V): CA 61.398 61.398 61.820 -0.422 RESID 214 (V): CB 32.502 32.502 31.829 0.673 RESID 214 (V): H 8.433 8.433 8.530 -0.097 RESID 215 (A): N 130.074 130.074 131.303 -1.229 RESID 215 (A): C 174.647 174.647 174.309 0.338 RESID 215 (A): CA 49.058 49.058 48.483 0.575 RESID 215 (A): CB 20.299 20.299 20.398 -0.099 RESID 215 (A): H 8.572 8.572 8.393 0.179 N HA C CA CB H RESID 14 (L): -1.133 ----- -0.404 0.059 1.792 -0.699 RESID 15 (R): -1.082 ----- -1.566 1.470 1.748 0.419 RESID 16 (T): -2.777 ----- 0.686 -0.301 -0.150 0.346 RESID 17 (D): -3.105 ----- 0.728 0.929 -0.141 0.329 RESID 18 (D): 0.776 ----- 0.321 1.428 -0.452 0.450 RESID 19 (E): -2.475 ----- -0.984 -1.234 0.328 -0.383 RESID 20 (V): -3.110 ----- 3.122 0.139 0.636 0.586 RESID 21 (V): 1.600 ----- -0.423 0.911 -0.204 -0.215 RESID 22 (L): 0.637 ----- -1.175 1.286 0.348 1.170 RESID 23 (Q): -2.475 ----- 0.367 -0.323 -0.016 0.408 RESID 24 (C): 1.121 ----- 0.988 -0.855 0.014 -0.017 RESID 25 (T): -4.207 ----- -1.483 -1.389 1.436 -0.126 RESID 26 (A): -1.861 ----- -2.564 0.669 1.639 -0.067 RESID 27 (T): -2.173 ----- -0.654 0.624 -0.966 -0.162 RESID 28 (I): 1.161 ----- -0.709 -1.136 -0.827 -0.309 RESID 29 (H): 1.805 ----- 1.058 0.049 -0.263 0.675 RESID 31 (E): 1.711 ----- 1.293 -0.028 -0.940 0.310 RESID 32 (Q): -2.897 ----- 0.482 -0.204 -1.385 -0.108 RESID 33 (Q): 1.989 ----- 2.110 0.020 -0.613 0.041 RESID 34 (K): 4.058 ----- -1.133 0.650 -2.780 0.096 RESID 35 (L): 4.268 ----- -0.390 0.545 -1.192 0.509 RESID 36 (C): -0.335 ----- 0.645 1.774 1.529 0.136 RESID 37 (L): 3.200 ----- -1.209 0.780 0.761 -0.113 RESID 38 (A): -1.177 ----- -0.636 1.172 1.961 0.268 RESID 39 (A): -2.859 ----- -0.020 -0.161 -0.393 -0.853 RESID 40 (E): 2.169 ----- 0.251 1.355 -0.634 -0.153 RESID 41 (G): 1.954 ----- 3.262 0.526 ----- -0.390 RESID 43 (G): -0.037 ----- 1.748 -0.070 ----- -0.208 RESID 44 (N): -5.144 ----- -1.509 1.483 0.146 -0.669 RESID 45 (R): 2.408 ----- -0.076 -1.065 3.864 0.332 RESID 46 (L): 5.756 ----- -0.447 0.642 -0.474 1.133 RESID 47 (C): -1.193 ----- 1.766 -3.414 4.071 0.481 RESID 48 (F): -4.286 ----- -2.693 1.617 2.919 0.089 RESID 49 (L): 3.177 ----- 0.101 -0.500 -2.624 0.288 RESID 50 (E): 1.157 ----- 2.534 2.536 -3.193 0.327 RESID 51 (S): -2.185 ----- 1.854 0.546 0.080 -0.403 RESID 52 (T): -2.247 ----- 0.962 1.746 -0.744 -0.025 RESID 65 (C): -2.198 ----- 2.820 0.577 3.909 0.026 RESID 66 (T): -4.548 ----- 6.917 0.009 -0.093 -0.497 RESID 67 (F): 0.814 ----- 0.288 -0.484 -1.071 0.221 RESID 68 (V): 2.284 ----- -1.826 0.259 0.206 1.326 RESID 69 (L): -1.812 ----- -0.761 -1.512 0.330 -0.496 RESID 70 (E): 7.889 ----- -2.105 0.575 1.396 0.280 RESID 71 (Q): -7.220 ----- 1.158 -0.515 0.373 -0.314 RESID 72 (S): -0.004 ----- 0.544 -0.641 0.472 -0.405 RESID 73 (L): 3.775 ----- -2.048 0.081 0.716 0.666 RESID 74 (S): 1.078 ----- 1.617 0.623 0.259 0.099 RESID 75 (V): -4.027 ----- -2.836 0.338 -0.122 0.078 RESID 76 (R): -1.297 ----- 0.079 -0.936 -0.643 0.496 RESID 77 (A): 2.622 ----- -1.152 0.345 0.355 -0.291 RESID 78 (L): 0.862 ----- 2.286 0.629 -0.778 -0.019 RESID 79 (Q): -0.429 ----- -0.554 0.032 -1.097 0.170 RESID 80 (E): -0.558 ----- 1.117 0.510 -0.027 0.006 RESID 81 (M): 1.868 ----- -0.272 0.249 -0.113 -0.145 RESID 82 (L): 1.367 ----- 0.311 0.600 -0.920 0.622 RESID 83 (A): -0.639 ----- -0.432 -0.569 -0.348 -0.320 RESID 84 (N): 1.658 ----- 2.756 -0.656 0.977 -0.297 RESID 85 (T): 4.399 ----- 0.503 0.584 1.136 0.392 RESID 86 (V): 0.525 ----- -2.071 -1.858 0.662 0.689 RESID 87 (E): 5.009 ----- 1.333 0.711 -0.160 0.075 RESID 88 (K): -2.491 ----- 0.772 0.519 -1.046 0.207 RESID 89 (S): -1.888 ----- 2.245 -0.073 0.438 -0.408 RESID 90 (E): 1.898 ----- -1.414 1.431 -0.850 0.837 RESID 91 (G): 2.356 ----- 3.221 0.729 ----- 0.050 RESID 92 (Q): 0.944 ----- -1.923 0.443 0.062 -0.038 RESID 93 (V): 2.769 ----- -0.296 -0.652 0.413 -0.121 RESID 94 (D): 4.005 ----- 0.729 0.306 0.598 0.354 RESID 95 (V): 3.345 ----- -0.400 1.704 0.332 0.442 RESID 96 (E): -1.281 ----- 0.131 0.353 -0.879 -0.398 RESID 97 (K): 4.942 ----- 1.129 2.305 0.322 0.035 RESID 98 (W): 0.039 ----- 0.304 0.449 0.453 0.350 RESID 99 (K): -0.789 ----- -1.493 0.568 0.406 -0.263 RESID 100 (F): 2.282 ----- 0.672 -0.751 0.307 -0.501 RESID 101 (M): 0.607 ----- -0.142 -0.299 -0.896 -0.069 RESID 102 (M): 0.642 ----- 0.691 -1.453 -0.139 -0.194 RESID 103 (K): 0.726 ----- -1.030 -1.344 -0.737 -0.368 RESID 104 (T): 2.943 ----- 2.530 -0.702 0.273 -0.173 RESID 105 (A): 0.638 ----- -2.944 -0.847 0.082 -0.223 RESID 106 (Q): -0.012 ----- 0.731 -0.710 0.324 -0.184 RESID 107 (G): 0.734 ----- 2.297 0.707 ----- 0.049 RESID 108 (G): -0.783 ----- 0.931 -0.412 ----- 0.232 RESID 109 (G): 0.769 ----- 0.869 -0.049 ----- 0.272 RESID 110 (H): 1.177 ----- -0.250 -2.120 1.040 -0.035 RESID 111 (R): 3.588 ----- 0.082 0.815 -2.244 0.324 RESID 112 (T): 2.007 ----- 1.923 0.776 -0.594 0.222 RESID 113 (L): 3.652 ----- -1.045 2.175 -1.209 -0.256 RESID 114 (L): -3.162 ----- -1.366 -0.916 -2.051 -1.537 RESID 115 (Y): -2.311 ----- -0.182 1.785 0.097 0.079 RESID 116 (G): 2.406 ----- 4.145 0.002 ----- 0.533 RESID 117 (H): 0.667 ----- 1.628 0.411 1.970 0.282 RESID 118 (A): -5.808 ----- -2.352 -1.029 2.068 0.491 RESID 120 (L): -4.483 ----- -1.379 3.351 -4.352 0.519 RESID 121 (L): -8.131 ----- -4.338 -0.875 0.726 0.037 RESID 122 (R): -1.397 ----- 1.000 0.404 1.244 0.330 RESID 123 (H): 3.827 ----- 0.033 -0.161 1.255 1.120 RESID 124 (S): 2.449 ----- 0.109 0.012 -0.168 0.062 RESID 125 (Y): -0.428 ----- 3.313 0.322 0.397 1.250 RESID 126 (S): -2.910 ----- 0.614 0.056 1.002 -1.176 RESID 127 (G): 4.204 ----- 1.768 0.275 ----- -0.211 RESID 128 (M): -0.048 ----- -1.870 -1.232 1.300 0.078 RESID 129 (Y): 2.291 ----- -2.953 1.524 -0.301 0.430 RESID 130 (L): -2.845 ----- -0.041 0.097 0.449 -0.651 RESID 131 (C): 2.009 ----- 4.120 1.396 1.617 -0.050 RESID 132 (C): 1.014 ----- -2.213 1.506 0.957 -0.122 RESID 133 (L): 2.752 ----- -3.866 0.250 -1.359 0.752 RESID 134 (S): -2.319 ----- 1.499 -0.405 1.228 -0.435 RESID 135 (T): -1.241 ----- -0.388 0.518 0.011 -0.086 RESID 136 (S): -5.824 ----- -1.701 -3.884 0.855 -0.620 RESID 137 (R): 7.392 ----- -0.562 -0.691 2.893 0.201 RESID 138 (S): 14.149 ----- 1.865 3.121 -1.978 -0.485 RESID 140 (T): 2.411 ----- -1.009 -0.138 0.476 -0.139 RESID 141 (D): -0.534 ----- -0.084 -0.676 0.160 0.409 RESID 142 (K): 3.377 ----- 0.120 0.606 -0.011 0.665 RESID 143 (L): 0.876 ----- -0.044 -2.473 0.096 0.338 RESID 144 (A): 7.797 ----- -0.172 0.812 -0.033 0.016 RESID 145 (F): 1.708 ----- 1.489 -0.945 1.188 -0.090 RESID 146 (D): 0.070 ----- 0.773 0.407 -0.889 -0.160 RESID 147 (V): -2.950 ----- -1.470 -0.716 2.263 -0.399 RESID 148 (G): -1.393 ----- 2.960 1.744 ----- -0.215 RESID 149 (L): 1.402 ----- -4.170 -0.408 -1.297 0.209 RESID 150 (Q): -1.461 ----- 1.184 -0.113 0.460 0.379 RESID 151 (E): -2.167 ----- -0.789 0.743 0.799 0.382 RESID 152 (D): -0.569 ----- -0.593 -0.089 0.277 -0.107 RESID 153 (T): 3.373 ----- 1.306 -0.045 -0.417 -0.153 RESID 154 (T): -1.450 ----- 0.267 -0.863 0.282 0.130 RESID 155 (G): -6.518 ----- 2.004 0.059 ----- -0.370 RESID 156 (E): -2.131 ----- -4.237 2.406 0.920 -0.082 RESID 157 (A): -5.268 ----- -0.759 0.522 0.601 -0.307 RESID 158 (C): -0.142 ----- 6.368 -1.007 0.888 -0.250 RESID 165 (A): -5.167 ----- -1.095 -1.278 1.175 -0.400 RESID 166 (S): -1.713 ----- 2.495 -0.192 1.247 -0.031 RESID 167 (K): 2.680 ----- -1.089 -1.927 -1.039 -0.227 RESID 168 (Q): 1.344 ----- 0.421 0.883 0.337 -0.090 RESID 169 (R): -3.252 ----- 0.580 -2.115 1.994 -0.526 RESID 170 (S): -0.061 ----- 1.088 0.250 -0.533 -0.097 RESID 171 (E): 0.572 ----- -4.050 1.358 0.033 -0.174 RESID 172 (G): -1.203 ----- 2.932 0.511 ----- -0.385 RESID 173 (E): -1.831 ----- -2.757 -1.003 0.419 -0.031 RESID 174 (K): -0.182 ----- -1.362 0.496 1.451 -0.175 RESID 175 (V): -2.048 ----- 0.871 0.940 -0.530 -0.750 RESID 176 (R): 0.478 ----- -1.168 2.522 -0.845 -1.007 RESID 177 (V): 0.984 ----- 0.291 0.889 0.117 0.306 RESID 179 (D): -0.758 ----- -1.262 -0.007 -0.779 -0.069 RESID 180 (D): -2.573 ----- -1.096 -0.553 1.472 -0.048 RESID 181 (L): -2.277 ----- -1.572 0.654 0.994 0.684 RESID 185 (S): 0.532 ----- 0.044 -0.447 -0.661 0.167 RESID 186 (V): 4.567 ----- 0.320 0.332 -0.527 0.111 RESID 187 (S): -4.328 ----- 1.473 -0.365 -1.283 -0.985 RESID 188 (S): -0.568 ----- 2.994 1.081 3.142 0.389 RESID 189 (E): 0.015 ----- 0.178 0.510 0.160 -0.355 RESID 190 (R): -0.866 ----- -2.096 -0.377 -0.494 -1.311 RESID 191 (Y): -2.427 ----- -2.994 -1.271 -0.032 -0.055 RESID 192 (L): -0.965 ----- 0.699 2.905 0.761 -0.066 RESID 193 (H): 8.990 ----- 4.383 0.312 -0.199 1.371 RESID 194 (L): 1.215 ----- -5.002 0.459 0.206 0.161 RESID 195 (S): -0.173 ----- 1.318 -0.320 0.251 -0.017 RESID 196 (Y): -1.385 ----- -3.217 0.138 1.579 -0.249 RESID 197 (G): -0.961 ----- 2.168 1.351 ----- -0.042 RESID 200 (S): -2.520 ----- 0.511 -0.240 -0.305 -0.624 RESID 201 (W): 2.416 ----- -4.158 0.652 -0.537 0.058 RESID 202 (H): 2.639 ----- 0.153 0.323 -1.867 -0.024 RESID 203 (V): -1.550 ----- -1.997 -0.957 -0.621 -0.194 RESID 204 (D): 1.852 ----- -0.639 0.688 -2.114 0.742 RESID 205 (A): -0.154 ----- -3.483 -0.453 0.211 0.822 RESID 206 (A): -0.148 ----- 0.407 0.835 1.881 0.900 RESID 207 (F): 2.454 ----- 0.728 0.514 -0.366 0.316 RESID 208 (Q): 0.565 ----- -0.141 1.075 -0.438 -1.100 RESID 209 (Q): -5.076 ----- -2.629 -0.479 0.435 -0.255 RESID 210 (T): 2.873 ----- 3.500 1.344 3.017 -1.570 RESID 211 (L): -0.276 ----- -4.232 0.306 -0.808 -0.005 RESID 212 (W): -0.096 ----- -0.315 0.528 -1.396 0.283 RESID 213 (S): -1.109 ----- 1.554 -0.737 1.146 0.365 RESID 214 (V): -2.998 ----- -0.435 -0.422 0.673 -0.097 RESID 215 (A): -1.229 ----- 0.338 0.575 -0.099 0.179 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 175 Average Difference: -0.127 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.956 ppm Count: 175 Average Difference: -0.021 +/- 1.962 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 175 Average Difference: -0.175 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 163 Average Difference: -0.170 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 175 Average Difference: -0.017 +/- 0.482 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.288 0.713 RESID 13 (F): C 174.608 174.608 175.731 -1.123 RESID 13 (F): CA 56.445 56.445 55.780 0.665 RESID 13 (F): CB 41.650 41.650 42.016 -0.366 RESID 13 (F): H 8.209 8.209 8.300 -0.091 RESID 14 (L): N 122.475 122.475 123.445 -0.970 RESID 14 (L): C 175.630 175.630 175.997 -0.367 RESID 14 (L): CA 55.024 55.024 54.886 0.138 RESID 14 (L): CB 43.987 43.987 42.006 1.981 RESID 14 (L): H 8.264 8.264 8.967 -0.703 RESID 15 (R): N 121.510 121.510 122.873 -1.363 RESID 15 (R): C 175.630 175.630 177.281 -1.651 RESID 15 (R): CA 54.007 54.007 52.799 1.208 RESID 15 (R): CB 34.536 34.536 32.645 1.891 RESID 15 (R): H 8.653 8.653 8.257 0.396 RESID 16 (T): N 110.840 110.840 113.523 -2.683 RESID 16 (T): C 175.946 175.946 175.186 0.760 RESID 16 (T): CA 62.950 62.950 63.207 -0.257 RESID 16 (T): CB 69.276 69.276 69.475 -0.199 RESID 16 (T): H 8.815 8.815 8.564 0.251 RESID 17 (D): N 114.036 114.036 117.082 -3.046 RESID 17 (D): C 175.686 175.686 174.933 0.753 RESID 17 (D): CA 57.735 57.735 56.838 0.897 RESID 17 (D): CB 39.928 39.928 40.142 -0.214 RESID 17 (D): H 9.241 9.241 8.874 0.367 RESID 18 (D): N 122.062 122.062 121.255 0.807 RESID 18 (D): C 175.946 175.946 175.622 0.324 RESID 18 (D): CA 56.214 56.214 54.714 1.500 RESID 18 (D): CB 40.985 40.985 41.413 -0.428 RESID 18 (D): H 8.035 8.035 7.583 0.452 RESID 19 (E): N 122.006 122.006 124.213 -2.207 RESID 19 (E): C 175.055 175.055 176.389 -1.334 RESID 19 (E): CA 55.262 55.262 56.383 -1.121 RESID 19 (E): CB 30.712 30.712 30.335 0.377 RESID 19 (E): H 8.274 8.274 8.642 -0.368 RESID 20 (V): N 118.214 118.214 120.537 -2.323 RESID 20 (V): C 176.855 176.855 173.722 3.133 RESID 20 (V): CA 59.054 59.054 58.888 0.166 RESID 20 (V): CB 36.780 36.780 36.303 0.477 RESID 20 (V): H 9.779 9.779 9.142 0.637 RESID 21 (V): N 115.443 115.443 115.230 0.213 RESID 21 (V): C 173.830 173.830 174.163 -0.333 RESID 21 (V): CA 60.308 60.308 59.763 0.545 RESID 21 (V): CB 34.625 34.625 35.500 -0.875 RESID 21 (V): H 8.167 8.167 8.444 -0.277 RESID 22 (L): N 128.072 128.072 127.459 0.613 RESID 22 (L): C 174.858 174.858 176.089 -1.231 RESID 22 (L): CA 55.656 55.656 54.261 1.395 RESID 22 (L): CB 42.545 42.545 42.139 0.406 RESID 22 (L): H 10.103 10.103 8.959 1.144 RESID 23 (Q): N 120.609 120.609 123.692 -3.083 RESID 23 (Q): C 175.500 175.500 175.441 0.059 RESID 23 (Q): CA 53.710 53.710 54.182 -0.472 RESID 23 (Q): CB 33.697 33.697 32.523 1.174 RESID 23 (Q): H 9.119 9.119 8.692 0.427 RESID 24 (C): N 118.659 118.659 120.440 -1.781 RESID 24 (C): C 174.443 174.443 174.198 0.245 RESID 24 (C): CA 55.261 55.261 55.548 -0.287 RESID 24 (C): CB 30.302 30.302 30.754 -0.452 RESID 24 (C): H 8.993 8.993 9.113 -0.120 RESID 25 (T): N 116.266 116.266 119.755 -3.489 RESID 25 (T): C 172.457 172.457 173.719 -1.262 RESID 25 (T): CA 61.858 61.858 63.134 -1.276 RESID 25 (T): CB 70.271 70.271 68.821 1.450 RESID 25 (T): H 8.480 8.480 8.540 -0.060 RESID 26 (A): N 129.739 129.739 130.756 -1.017 RESID 26 (A): C 172.717 172.717 175.072 -2.355 RESID 26 (A): CA 50.642 50.642 50.042 0.600 RESID 26 (A): CB 21.315 21.315 19.918 1.397 RESID 26 (A): H 8.590 8.590 8.475 0.115 RESID 27 (T): N 116.574 116.574 118.871 -2.297 RESID 27 (T): C 173.181 173.181 173.769 -0.588 RESID 27 (T): CA 61.919 61.919 61.177 0.742 RESID 27 (T): CB 69.696 69.696 70.853 -1.157 RESID 27 (T): H 8.110 8.110 8.267 -0.157 RESID 28 (I): N 126.342 126.342 125.063 1.279 RESID 28 (I): C 173.793 173.793 174.525 -0.732 RESID 28 (I): CA 60.407 60.407 61.279 -0.872 RESID 28 (I): CB 39.536 39.536 40.452 -0.916 RESID 28 (I): H 8.483 8.483 8.877 -0.394 RESID 29 (H): N 126.364 126.364 124.414 1.950 RESID 29 (H): C 175.259 175.259 174.176 1.083 RESID 29 (H): CA 57.174 57.174 57.066 0.108 RESID 29 (H): CB 28.029 28.029 28.269 -0.240 RESID 29 (H): H 9.110 9.110 8.424 0.686 RESID 31 (E): N 120.962 120.962 119.154 1.808 RESID 31 (E): C 175.575 175.575 174.273 1.302 RESID 31 (E): CA 55.394 55.394 55.414 -0.020 RESID 31 (E): CB 31.576 31.576 32.552 -0.976 RESID 31 (E): H 8.047 8.047 7.753 0.294 RESID 32 (Q): N 123.171 123.171 125.862 -2.691 RESID 32 (Q): C 175.185 175.185 174.691 0.494 RESID 32 (Q): CA 54.496 54.496 54.669 -0.173 RESID 32 (Q): CB 30.054 30.054 31.610 -1.556 RESID 32 (Q): H 8.646 8.646 8.742 -0.096 RESID 33 (Q): N 123.530 123.530 121.433 2.097 RESID 33 (Q): C 175.667 175.667 173.511 2.156 RESID 33 (Q): CA 54.616 54.616 54.596 0.020 RESID 33 (Q): CB 31.748 31.748 32.094 -0.346 RESID 33 (Q): H 8.839 8.839 8.797 0.042 RESID 34 (K): N 124.601 124.601 120.474 4.127 RESID 34 (K): C 173.812 173.812 174.821 -1.009 RESID 34 (K): CA 55.755 55.755 55.177 0.578 RESID 34 (K): CB 32.712 32.712 35.543 -2.831 RESID 34 (K): H 8.589 8.589 8.448 0.141 RESID 35 (L): N 126.071 126.071 122.698 3.373 RESID 35 (L): C 175.445 175.445 176.117 -0.672 RESID 35 (L): CA 53.347 53.347 52.979 0.368 RESID 35 (L): CB 44.943 44.943 45.458 -0.515 RESID 35 (L): H 8.794 8.794 8.412 0.382 RESID 36 (C): N 118.373 118.373 119.781 -1.408 RESID 36 (C): C 176.057 176.057 175.287 0.770 RESID 36 (C): CA 57.174 57.174 55.460 1.714 RESID 36 (C): CB 30.306 30.306 28.590 1.716 RESID 36 (C): H 9.042 9.042 9.018 0.024 RESID 37 (L): N 129.256 129.256 125.072 4.184 RESID 37 (L): C 174.090 174.090 175.430 -1.340 RESID 37 (L): CA 56.349 56.349 55.142 1.207 RESID 37 (L): CB 42.689 42.689 42.058 0.631 RESID 37 (L): H 8.811 8.811 8.774 0.037 RESID 38 (A): N 127.229 127.229 128.630 -1.401 RESID 38 (A): C 174.517 174.517 175.145 -0.628 RESID 38 (A): CA 50.609 50.609 49.469 1.140 RESID 38 (A): CB 24.141 24.141 21.999 2.142 RESID 38 (A): H 8.879 8.879 8.577 0.302 RESID 39 (A): N 117.076 117.076 120.199 -3.123 RESID 39 (A): C 174.665 174.665 174.750 -0.085 RESID 39 (A): CA 51.500 51.500 51.681 -0.181 RESID 39 (A): CB 20.996 20.996 21.498 -0.502 RESID 39 (A): H 6.837 6.837 7.700 -0.863 RESID 40 (E): N 119.966 119.966 118.719 1.247 RESID 40 (E): C 176.205 176.205 176.277 -0.072 RESID 40 (E): CA 55.950 55.950 55.138 0.812 RESID 40 (E): CB 31.836 31.836 32.484 -0.648 RESID 40 (E): H 8.413 8.413 8.634 -0.221 RESID 41 (G): N 108.646 108.646 109.876 -1.230 RESID 41 (G): C 176.892 176.892 173.839 3.053 RESID 41 (G): CA 45.628 45.628 45.329 0.299 RESID 41 (G): H 8.463 8.463 9.044 -0.581 RESID 43 (G): N 109.557 109.557 113.411 -3.854 RESID 43 (G): C 176.465 176.465 174.533 1.932 RESID 43 (G): CA 45.397 45.397 45.515 -0.118 RESID 43 (G): H 8.510 8.510 8.036 0.474 RESID 44 (N): N 116.850 116.850 122.622 -5.772 RESID 44 (N): C 173.830 173.830 175.293 -1.463 RESID 44 (N): CA 54.184 54.184 52.566 1.618 RESID 44 (N): CB 38.252 38.252 38.240 0.012 RESID 44 (N): H 8.028 8.028 8.763 -0.735 RESID 45 (R): N 118.226 118.226 115.964 2.262 RESID 45 (R): C 174.072 174.072 174.241 -0.169 RESID 45 (R): CA 56.077 56.077 57.139 -1.062 RESID 45 (R): CB 31.231 31.231 27.394 3.837 RESID 45 (R): H 7.759 7.759 7.538 0.221 RESID 46 (L): N 124.643 124.643 118.564 6.079 RESID 46 (L): C 176.447 176.447 177.244 -0.797 RESID 46 (L): CA 54.667 54.667 54.178 0.489 RESID 46 (L): CB 42.605 42.605 42.880 -0.275 RESID 46 (L): H 8.695 8.695 7.693 1.002 RESID 47 (C): N 119.241 119.241 121.072 -1.831 RESID 47 (C): C 176.651 176.651 174.731 1.920 RESID 47 (C): CA 55.885 55.885 61.302 -5.417 RESID 47 (C): CB 31.112 31.112 28.296 2.816 RESID 47 (C): H 9.007 9.007 8.454 0.553 RESID 48 (F): N 114.081 114.081 118.422 -4.341 RESID 48 (F): C 170.342 170.342 173.051 -2.709 RESID 48 (F): CA 57.405 57.405 55.745 1.660 RESID 48 (F): CB 43.263 43.263 40.291 2.972 RESID 48 (F): H 8.647 8.647 8.562 0.085 RESID 49 (L): N 122.287 122.287 119.116 3.171 RESID 49 (L): C 176.236 176.236 176.191 0.045 RESID 49 (L): CA 53.285 53.285 53.734 -0.449 RESID 49 (L): CB 42.907 42.907 45.459 -2.552 RESID 49 (L): H 9.108 9.108 8.836 0.272 RESID 50 (E): N 123.206 123.206 121.917 1.289 RESID 50 (E): C 177.671 177.671 174.998 2.673 RESID 50 (E): CA 57.084 57.084 54.520 2.564 RESID 50 (E): CB 30.123 30.123 33.622 -3.499 RESID 50 (E): H 8.834 8.834 8.670 0.164 RESID 51 (S): N 118.500 118.500 120.395 -1.895 RESID 51 (S): C 176.706 176.706 174.884 1.822 RESID 51 (S): CA 58.560 58.560 58.172 0.388 RESID 51 (S): CB 63.979 63.979 63.961 0.018 RESID 51 (S): H 8.461 8.461 8.853 -0.392 RESID 52 (T): N 116.205 116.205 117.173 -0.968 RESID 52 (T): C 174.808 174.808 173.699 1.109 RESID 52 (T): CA 61.891 61.891 59.450 2.441 RESID 52 (T): CB 70.076 70.076 71.085 -1.009 RESID 52 (T): H 8.199 8.199 8.188 0.011 RESID 65 (C): N 117.553 117.553 119.803 -2.250 RESID 65 (C): C 176.948 176.948 174.110 2.838 RESID 65 (C): CA 57.900 57.900 57.404 0.496 RESID 65 (C): CB 30.290 30.290 26.215 4.075 RESID 65 (C): H 7.539 7.539 7.591 -0.052 RESID 66 (T): N 113.614 113.614 118.247 -4.633 RESID 66 (T): C 180.325 180.325 173.463 6.862 RESID 66 (T): CA 63.399 63.399 63.556 -0.158 RESID 66 (T): CB 69.281 69.281 69.320 -0.039 RESID 66 (T): H 6.851 6.851 7.199 -0.348 RESID 67 (F): N 126.248 126.248 125.775 0.473 RESID 67 (F): C 174.424 174.424 174.016 0.408 RESID 67 (F): CA 56.184 56.184 56.910 -0.726 RESID 67 (F): CB 43.291 43.291 44.266 -0.975 RESID 67 (F): H 9.603 9.603 9.322 0.281 RESID 68 (V): N 121.310 121.310 119.102 2.208 RESID 68 (V): C 173.719 173.719 175.552 -1.833 RESID 68 (V): CA 60.935 60.935 61.058 -0.123 RESID 68 (V): CB 34.522 34.522 34.031 0.491 RESID 68 (V): H 9.968 9.968 8.647 1.321 RESID 69 (L): N 127.011 127.011 128.940 -1.929 RESID 69 (L): C 177.152 177.152 177.858 -0.706 RESID 69 (L): CA 53.083 53.083 54.673 -1.590 RESID 69 (L): CB 39.652 39.652 39.277 0.375 RESID 69 (L): H 8.135 8.135 8.537 -0.402 RESID 70 (E): N 129.683 129.683 121.935 7.748 RESID 70 (E): C 174.869 174.869 176.986 -2.117 RESID 70 (E): CA 59.747 59.747 59.176 0.571 RESID 70 (E): CB 31.291 31.291 29.939 1.352 RESID 70 (E): H 8.654 8.654 8.361 0.293 RESID 71 (Q): N 110.287 110.287 117.167 -6.880 RESID 71 (Q): C 176.094 176.094 175.009 1.085 RESID 71 (Q): CA 54.030 54.030 54.522 -0.492 RESID 71 (Q): CB 33.112 33.112 32.637 0.475 RESID 71 (Q): H 7.318 7.318 7.602 -0.284 RESID 72 (S): N 116.205 116.205 116.793 -0.588 RESID 72 (S): C 174.035 174.035 173.538 0.497 RESID 72 (S): CA 58.132 58.132 57.996 0.136 RESID 72 (S): CB 64.295 64.295 63.357 0.938 RESID 72 (S): H 8.380 8.380 8.657 -0.277 RESID 73 (L): N 127.858 127.858 125.214 2.644 RESID 73 (L): C 173.701 173.701 175.603 -1.902 RESID 73 (L): CA 53.347 53.347 53.306 0.041 RESID 73 (L): CB 45.926 45.926 45.114 0.812 RESID 73 (L): H 9.532 9.532 8.766 0.766 RESID 74 (S): N 115.724 115.724 114.760 0.964 RESID 74 (S): C 177.541 177.541 175.868 1.673 RESID 74 (S): CA 57.905 57.905 57.848 0.057 RESID 74 (S): CB 63.901 63.901 63.591 0.310 RESID 74 (S): H 8.240 8.240 8.146 0.094 RESID 75 (V): N 122.994 122.994 127.392 -4.398 RESID 75 (V): C 174.610 174.610 177.248 -2.638 RESID 75 (V): CA 67.104 67.104 67.159 -0.055 RESID 75 (V): CB 30.953 30.953 31.500 -0.548 RESID 75 (V): H 9.056 9.056 8.918 0.138 RESID 76 (R): N 119.193 119.193 120.515 -1.322 RESID 76 (R): C 178.228 178.228 178.088 0.140 RESID 76 (R): CA 59.087 59.087 60.023 -0.936 RESID 76 (R): CB 29.280 29.280 29.765 -0.484 RESID 76 (R): H 8.137 8.137 7.659 0.478 RESID 77 (A): N 122.977 122.977 120.341 2.636 RESID 77 (A): C 178.506 178.506 179.696 -1.190 RESID 77 (A): CA 54.926 54.926 54.596 0.330 RESID 77 (A): CB 18.231 18.231 17.866 0.365 RESID 77 (A): H 7.699 7.699 7.998 -0.299 RESID 78 (L): N 121.115 121.115 120.179 0.936 RESID 78 (L): C 180.640 180.640 178.393 2.247 RESID 78 (L): CA 57.985 57.985 57.321 0.664 RESID 78 (L): CB 40.522 40.522 41.306 -0.784 RESID 78 (L): H 8.303 8.303 8.259 0.044 RESID 79 (Q): N 116.873 116.873 117.394 -0.521 RESID 79 (Q): C 177.875 177.875 178.397 -0.522 RESID 79 (Q): CA 59.069 59.069 59.054 0.015 RESID 79 (Q): CB 27.254 27.254 28.362 -1.108 RESID 79 (Q): H 8.390 8.390 8.240 0.150 RESID 80 (E): N 120.455 120.455 120.848 -0.393 RESID 80 (E): C 179.749 179.749 178.658 1.091 RESID 80 (E): CA 59.413 59.413 58.911 0.502 RESID 80 (E): CB 29.142 29.142 29.092 0.050 RESID 80 (E): H 7.942 7.942 7.934 0.008 RESID 81 (M): N 120.541 120.541 118.494 2.047 RESID 81 (M): C 178.599 178.599 178.504 0.095 RESID 81 (M): CA 59.665 59.665 59.715 -0.050 RESID 81 (M): CB 32.534 32.534 32.668 -0.134 RESID 81 (M): H 7.870 7.870 7.895 -0.025 RESID 82 (L): N 119.662 119.662 118.438 1.224 RESID 82 (L): C 179.638 179.638 178.671 0.967 RESID 82 (L): CA 57.669 57.669 56.987 0.682 RESID 82 (L): CB 40.783 40.783 41.751 -0.968 RESID 82 (L): H 8.488 8.488 7.870 0.618 RESID 83 (A): N 120.827 120.827 120.146 0.681 RESID 83 (A): C 179.323 179.323 179.108 0.215 RESID 83 (A): CA 54.073 54.073 54.779 -0.706 RESID 83 (A): CB 18.326 18.326 18.790 -0.464 RESID 83 (A): H 7.704 7.704 8.057 -0.353 RESID 84 (N): N 115.853 115.853 113.599 2.254 RESID 84 (N): C 178.944 178.944 176.078 2.866 RESID 84 (N): CA 54.167 54.167 55.241 -1.074 RESID 84 (N): CB 39.465 39.465 38.533 0.931 RESID 84 (N): H 7.729 7.729 8.108 -0.379 RESID 85 (T): N 112.611 112.611 107.769 4.842 RESID 85 (T): C 175.569 175.569 175.627 -0.058 RESID 85 (T): CA 63.086 63.086 63.307 -0.221 RESID 85 (T): CB 70.071 70.071 68.747 1.324 RESID 85 (T): H 7.698 7.698 7.254 0.444 RESID 86 (V): N 121.812 121.812 120.112 1.700 RESID 86 (V): C 174.573 174.573 176.875 -2.302 RESID 86 (V): CA 62.811 62.811 64.459 -1.648 RESID 86 (V): CB 32.730 32.730 32.148 0.582 RESID 86 (V): H 7.874 7.874 7.413 0.461 RESID 87 (E): N 124.330 124.330 119.928 4.402 RESID 87 (E): C 176.280 176.280 177.738 -1.458 RESID 87 (E): CA 56.877 56.877 58.530 -1.653 RESID 87 (E): CB 29.852 29.852 29.981 -0.129 RESID 87 (E): H 8.403 8.403 7.816 0.587 RESID 88 (K): N 122.065 122.065 116.165 5.900 RESID 88 (K): C 176.966 176.966 176.646 0.320 RESID 88 (K): CA 56.799 56.799 56.258 0.541 RESID 88 (K): CB 32.597 32.597 33.148 -0.551 RESID 88 (K): H 8.330 8.330 8.602 -0.273 RESID 89 (S): N 116.192 116.192 112.794 3.398 RESID 89 (S): C 176.865 176.865 174.031 2.834 RESID 89 (S): CA 59.008 59.008 58.832 0.176 RESID 89 (S): CB 63.765 63.765 63.736 0.029 RESID 89 (S): H 8.247 8.247 8.041 0.206 RESID 90 (E): N 122.006 122.006 121.061 0.945 RESID 90 (E): C 174.702 174.702 176.354 -1.652 RESID 90 (E): CA 57.231 57.231 56.602 0.628 RESID 90 (E): CB 29.442 29.442 29.823 -0.381 RESID 90 (E): H 8.560 8.560 8.750 -0.190 RESID 91 (G): N 110.052 110.052 111.081 -1.029 RESID 91 (G): C 177.170 177.170 174.530 2.640 RESID 91 (G): CA 45.634 45.634 45.344 0.290 RESID 91 (G): H 8.358 8.358 7.798 0.560 RESID 92 (Q): N 120.053 120.053 117.124 2.929 RESID 92 (Q): C 173.905 173.905 175.412 -1.507 RESID 92 (Q): CA 55.261 55.261 57.797 -2.536 RESID 92 (Q): CB 29.573 29.573 28.035 1.538 RESID 92 (Q): H 8.075 8.075 7.904 0.171 RESID 93 (V): N 123.434 123.434 119.492 3.942 RESID 93 (V): C 175.667 175.667 174.715 0.952 RESID 93 (V): CA 62.914 62.914 62.136 0.778 RESID 93 (V): CB 32.629 32.629 31.770 0.859 RESID 93 (V): H 8.370 8.370 8.117 0.253 RESID 94 (D): N 125.761 125.761 125.734 0.027 RESID 94 (D): C 175.704 175.704 175.742 -0.038 RESID 94 (D): CA 53.743 53.743 53.725 0.018 RESID 94 (D): CB 40.771 40.771 39.746 1.025 RESID 94 (D): H 8.550 8.550 8.351 0.199 RESID 95 (V): N 125.064 125.064 120.469 4.595 RESID 95 (V): C 176.465 176.465 175.879 0.586 RESID 95 (V): CA 65.487 65.487 62.752 2.735 RESID 95 (V): CB 31.773 31.773 31.949 -0.176 RESID 95 (V): H 8.300 8.300 7.468 0.832 RESID 96 (E): N 120.880 120.880 119.612 1.268 RESID 96 (E): C 177.523 177.523 177.988 -0.465 RESID 96 (E): CA 59.157 59.157 59.571 -0.414 RESID 96 (E): CB 28.575 28.575 29.430 -0.855 RESID 96 (E): H 8.297 8.297 8.707 -0.410 RESID 97 (K): N 121.943 121.943 119.482 2.461 RESID 97 (K): C 179.434 179.434 178.651 0.783 RESID 97 (K): CA 59.186 59.186 58.825 0.361 RESID 97 (K): CB 32.036 32.036 31.938 0.098 RESID 97 (K): H 7.979 7.979 8.094 -0.115 RESID 98 (W): N 121.420 121.420 120.556 0.864 RESID 98 (W): C 178.673 178.673 177.955 0.718 RESID 98 (W): CA 60.176 60.176 60.080 0.096 RESID 98 (W): CB 29.340 29.340 28.543 0.797 RESID 98 (W): H 8.202 8.202 8.290 -0.088 RESID 99 (K): N 118.236 118.236 118.514 -0.278 RESID 99 (K): C 177.374 177.374 178.935 -1.561 RESID 99 (K): CA 59.812 59.812 59.870 -0.058 RESID 99 (K): CB 32.042 32.042 31.912 0.130 RESID 99 (K): H 8.346 8.346 8.487 -0.141 RESID 100 (F): N 120.365 120.365 121.313 -0.948 RESID 100 (F): C 179.193 179.193 177.110 2.083 RESID 100 (F): CA 60.902 60.902 61.328 -0.426 RESID 100 (F): CB 38.875 38.875 39.455 -0.580 RESID 100 (F): H 7.916 7.916 7.697 0.219 RESID 101 (M): N 121.837 121.837 121.062 0.775 RESID 101 (M): C 178.172 178.172 178.377 -0.205 RESID 101 (M): CA 58.625 58.625 59.179 -0.554 RESID 101 (M): CB 32.081 32.081 32.953 -0.872 RESID 101 (M): H 8.393 8.393 8.344 0.049 RESID 102 (M): N 119.901 119.901 118.598 1.303 RESID 102 (M): C 178.655 178.655 177.474 1.181 RESID 102 (M): CA 57.867 57.867 59.336 -1.469 RESID 102 (M): CB 32.414 32.414 32.537 -0.123 RESID 102 (M): H 8.174 8.174 8.566 -0.392 RESID 103 (K): N 120.555 120.555 119.694 0.861 RESID 103 (K): C 177.857 177.857 178.933 -1.076 RESID 103 (K): CA 58.592 58.592 60.070 -1.478 RESID 103 (K): CB 31.816 31.816 32.396 -0.580 RESID 103 (K): H 7.899 7.899 8.079 -0.180 RESID 104 (T): N 115.450 115.450 112.510 2.940 RESID 104 (T): C 179.267 179.267 176.528 2.739 RESID 104 (T): CA 64.914 64.914 65.362 -0.448 RESID 104 (T): CB 69.103 69.103 68.198 0.905 RESID 104 (T): H 7.895 7.895 7.995 -0.100 RESID 105 (A): N 124.862 124.862 124.343 0.519 RESID 105 (A): C 176.057 176.057 179.187 -3.130 RESID 105 (A): CA 54.106 54.106 54.807 -0.701 RESID 105 (A): CB 18.493 18.493 18.119 0.374 RESID 105 (A): H 7.896 7.896 7.881 0.015 RESID 106 (Q): N 117.285 117.285 118.019 -0.734 RESID 106 (Q): C 178.655 178.655 178.364 0.291 RESID 106 (Q): CA 56.913 56.913 58.161 -1.248 RESID 106 (Q): CB 29.148 29.148 28.831 0.318 RESID 106 (Q): H 7.944 7.944 8.172 -0.228 RESID 107 (G): N 107.494 107.494 105.356 2.138 RESID 107 (G): C 177.597 177.597 175.150 2.447 RESID 107 (G): CA 45.975 45.975 45.292 0.683 RESID 107 (G): H 7.852 7.852 7.823 0.029 RESID 108 (G): N 109.642 109.642 110.612 -0.970 RESID 108 (G): C 174.740 174.740 174.502 0.238 RESID 108 (G): CA 45.151 45.151 44.942 0.209 RESID 108 (G): H 8.313 8.313 7.535 0.778 RESID 109 (G): N 108.058 108.058 110.934 -2.876 RESID 109 (G): C 174.313 174.313 174.677 -0.364 RESID 109 (G): CA 44.659 44.659 44.550 0.109 RESID 109 (G): H 8.059 8.059 7.725 0.334 RESID 110 (H): N 118.432 118.432 114.283 4.149 RESID 110 (H): C 173.348 173.348 174.198 -0.850 RESID 110 (H): CA 55.590 55.590 57.861 -2.271 RESID 110 (H): CB 28.502 28.502 27.180 1.322 RESID 110 (H): H 8.261 8.261 8.068 0.193 RESID 111 (R): N 122.052 122.052 118.731 3.321 RESID 111 (R): C 174.908 174.908 175.145 -0.237 RESID 111 (R): CA 55.233 55.233 54.207 1.026 RESID 111 (R): CB 31.125 31.125 32.019 -0.894 RESID 111 (R): H 8.597 8.597 8.231 0.366 RESID 112 (T): N 120.248 120.248 117.411 2.837 RESID 112 (T): C 176.447 176.447 174.644 1.803 RESID 112 (T): CA 63.723 63.723 63.355 0.368 RESID 112 (T): CB 68.984 68.984 69.480 -0.496 RESID 112 (T): H 8.577 8.577 8.381 0.196 RESID 113 (L): N 130.382 130.382 125.941 4.441 RESID 113 (L): C 174.294 174.294 175.428 -1.134 RESID 113 (L): CA 56.791 56.791 54.852 1.939 RESID 113 (L): CB 41.705 41.705 42.695 -0.990 RESID 113 (L): H 8.515 8.515 8.793 -0.278 RESID 114 (L): N 118.829 118.829 121.950 -3.121 RESID 114 (L): C 175.278 175.278 176.642 -1.364 RESID 114 (L): CA 51.667 51.667 52.546 -0.879 RESID 114 (L): CB 42.454 42.454 44.311 -1.857 RESID 114 (L): H 6.454 6.454 8.032 -1.578 RESID 115 (Y): N 119.059 119.059 121.020 -1.961 RESID 115 (Y): C 177.152 177.152 177.459 -0.307 RESID 115 (Y): CA 62.452 62.452 60.632 1.820 RESID 115 (Y): CB 38.058 38.058 38.135 -0.076 RESID 115 (Y): H 8.797 8.797 8.696 0.101 RESID 116 (G): N 115.795 115.795 113.017 2.778 RESID 116 (G): C 178.061 178.061 173.968 4.093 RESID 116 (G): CA 45.100 45.100 45.181 -0.081 RESID 116 (G): H 9.672 9.672 9.158 0.514 RESID 117 (H): N 122.193 122.193 121.621 0.572 RESID 117 (H): C 175.463 175.463 173.805 1.658 RESID 117 (H): CA 56.119 56.119 55.694 0.425 RESID 117 (H): CB 32.293 32.293 30.286 2.007 RESID 117 (H): H 8.113 8.113 7.741 0.372 RESID 118 (A): N 120.893 120.893 126.799 -5.906 RESID 118 (A): C 173.775 173.775 176.114 -2.339 RESID 118 (A): CA 50.378 50.378 51.427 -1.049 RESID 118 (A): CB 21.646 21.646 19.543 2.103 RESID 118 (A): H 9.458 9.458 8.884 0.574 RESID 120 (L): N 119.631 119.631 123.884 -4.253 RESID 120 (L): C 173.367 173.367 174.746 -1.379 RESID 120 (L): CA 56.217 56.217 52.898 3.319 RESID 120 (L): CB 39.519 39.519 44.021 -4.502 RESID 120 (L): H 8.746 8.746 8.201 0.545 RESID 121 (L): N 118.900 118.900 126.970 -8.070 RESID 121 (L): C 171.400 171.400 175.766 -4.366 RESID 121 (L): CA 52.852 52.852 53.775 -0.923 RESID 121 (L): CB 43.452 43.452 42.756 0.696 RESID 121 (L): H 8.590 8.590 8.681 -0.091 RESID 122 (R): N 123.588 123.588 124.943 -1.355 RESID 122 (R): C 176.465 176.465 175.447 1.018 RESID 122 (R): CA 54.403 54.403 53.983 0.420 RESID 122 (R): CB 32.897 32.897 31.702 1.195 RESID 122 (R): H 9.077 9.077 8.823 0.254 RESID 123 (H): N 131.440 131.440 127.603 3.837 RESID 123 (H): C 175.704 175.704 175.603 0.101 RESID 123 (H): CA 56.637 56.637 56.775 -0.138 RESID 123 (H): CB 31.261 31.261 30.108 1.153 RESID 123 (H): H 9.622 9.622 8.523 1.099 RESID 124 (S): N 127.024 127.024 124.554 2.470 RESID 124 (S): C 175.686 175.686 175.797 -0.111 RESID 124 (S): CA 62.010 62.010 61.559 0.451 RESID 124 (S): CB 62.912 62.912 62.787 0.125 RESID 124 (S): H 7.840 7.840 7.831 0.009 RESID 125 (Y): N 119.708 119.708 121.138 -1.430 RESID 125 (Y): C 180.696 180.696 177.033 3.663 RESID 125 (Y): CA 60.903 60.903 60.685 0.217 RESID 125 (Y): CB 38.744 38.744 38.519 0.225 RESID 125 (Y): H 8.746 8.746 7.343 1.403 RESID 126 (S): N 110.333 110.333 113.943 -3.610 RESID 126 (S): C 176.543 176.543 176.183 0.360 RESID 126 (S): CA 59.366 59.366 58.935 0.431 RESID 126 (S): CB 65.282 65.282 64.631 0.651 RESID 126 (S): H 7.004 7.004 8.057 -1.053 RESID 127 (G): N 113.322 113.322 111.199 2.123 RESID 127 (G): C 176.428 176.428 174.204 2.224 RESID 127 (G): CA 46.064 46.064 45.563 0.501 RESID 127 (G): H 8.181 8.181 8.468 -0.287 RESID 128 (M): N 118.598 118.598 119.295 -0.697 RESID 128 (M): C 173.200 173.200 175.097 -1.897 RESID 128 (M): CA 55.429 55.429 56.410 -0.980 RESID 128 (M): CB 35.988 35.988 34.159 1.829 RESID 128 (M): H 7.551 7.551 7.418 0.133 RESID 129 (Y): N 116.715 116.715 114.401 2.314 RESID 129 (Y): C 172.884 172.884 175.826 -2.942 RESID 129 (Y): CA 58.658 58.658 57.147 1.511 RESID 129 (Y): CB 40.914 40.914 41.320 -0.406 RESID 129 (Y): H 8.923 8.923 8.393 0.530 RESID 130 (L): N 123.061 123.061 124.880 -1.819 RESID 130 (L): C 176.677 176.677 176.505 0.172 RESID 130 (L): CA 56.311 56.311 56.289 0.022 RESID 130 (L): CB 42.909 42.909 42.343 0.566 RESID 130 (L): H 8.236 8.236 8.942 -0.706 RESID 131 (C): N 126.618 126.618 127.632 -1.014 RESID 131 (C): C 177.616 177.616 173.108 4.508 RESID 131 (C): CA 57.028 57.028 56.944 0.084 RESID 131 (C): CB 32.339 32.339 30.165 2.174 RESID 131 (C): H 9.516 9.516 9.453 0.063 RESID 132 (C): N 124.860 124.860 127.404 -2.544 RESID 132 (C): C 172.309 172.309 174.437 -2.128 RESID 132 (C): CA 59.436 59.436 57.882 1.554 RESID 132 (C): CB 27.383 27.383 26.806 0.577 RESID 132 (C): H 8.142 8.142 8.243 -0.101 RESID 133 (L): N 131.382 131.382 128.253 3.129 RESID 133 (L): C 174.035 174.035 177.694 -3.659 RESID 133 (L): CA 54.799 54.799 54.695 0.104 RESID 133 (L): CB 41.109 41.109 42.795 -1.686 RESID 133 (L): H 9.008 9.008 8.393 0.615 RESID 134 (S): N 112.103 112.103 114.192 -2.089 RESID 134 (S): C 175.519 175.519 174.377 1.142 RESID 134 (S): CA 58.320 58.320 58.597 -0.277 RESID 134 (S): CB 63.979 63.979 62.668 1.311 RESID 134 (S): H 8.229 8.229 8.464 -0.235 RESID 135 (T): N 111.693 111.693 113.398 -1.705 RESID 135 (T): C 174.535 174.535 175.061 -0.526 RESID 135 (T): CA 60.703 60.703 61.355 -0.652 RESID 135 (T): CB 70.624 70.624 71.168 -0.544 RESID 135 (T): H 7.292 7.292 7.380 -0.088 RESID 136 (S): N 117.260 117.260 122.337 -5.077 RESID 136 (S): C 173.478 173.478 174.591 -1.113 RESID 136 (S): CA 57.537 57.537 60.891 -3.354 RESID 136 (S): CB 64.593 64.593 63.838 0.755 RESID 136 (S): H 8.544 8.544 9.132 -0.588 RESID 137 (R): N 124.804 124.804 116.604 8.200 RESID 137 (R): C 175.000 175.000 175.163 -0.163 RESID 137 (R): CA 56.922 56.922 56.679 0.243 RESID 137 (R): CB 30.733 30.733 30.502 0.232 RESID 137 (R): H 9.231 9.231 8.327 0.904 RESID 138 (S): N 126.225 126.225 113.703 12.522 RESID 138 (S): C 175.871 175.871 174.394 1.477 RESID 138 (S): CA 61.891 61.891 58.507 3.384 RESID 138 (S): CB 62.730 62.730 64.712 -1.982 RESID 138 (S): H 7.891 7.891 8.674 -0.783 RESID 140 (T): N 114.799 114.799 111.832 2.967 RESID 140 (T): C 173.756 173.756 174.622 -0.866 RESID 140 (T): CA 62.895 62.895 62.964 -0.069 RESID 140 (T): CB 69.332 69.332 68.960 0.372 RESID 140 (T): H 8.168 8.168 8.172 -0.004 RESID 141 (D): N 121.772 121.772 121.360 0.412 RESID 141 (D): C 174.795 174.795 176.005 -1.210 RESID 141 (D): CA 54.001 54.001 54.324 -0.323 RESID 141 (D): CB 40.914 40.914 42.191 -1.277 RESID 141 (D): H 8.049 8.049 7.825 0.224 RESID 142 (K): N 121.585 121.585 123.316 -1.731 RESID 142 (K): C 176.274 176.274 176.874 -0.600 RESID 142 (K): CA 57.106 57.106 56.135 0.971 RESID 142 (K): CB 31.369 31.369 33.380 -2.011 RESID 142 (K): H 8.376 8.376 8.324 0.052 RESID 143 (L): N 119.604 119.604 117.427 2.177 RESID 143 (L): C 176.798 176.798 176.058 0.740 RESID 143 (L): CA 55.261 55.261 57.044 -1.783 RESID 143 (L): CB 41.487 41.487 40.432 1.055 RESID 143 (L): H 8.262 8.262 8.020 0.242 RESID 144 (A): N 123.881 123.881 119.618 4.263 RESID 144 (A): C 176.410 176.410 176.846 -0.436 RESID 144 (A): CA 51.335 51.335 50.722 0.613 RESID 144 (A): CB 20.924 20.924 20.607 0.317 RESID 144 (A): H 7.614 7.614 7.573 0.041 RESID 145 (F): N 120.083 120.083 118.667 1.416 RESID 145 (F): C 176.948 176.948 175.676 1.272 RESID 145 (F): CA 55.872 55.872 56.398 -0.526 RESID 145 (F): CB 42.468 42.468 41.010 1.458 RESID 145 (F): H 8.647 8.647 8.680 -0.033 RESID 146 (D): N 119.893 119.893 120.539 -0.646 RESID 146 (D): C 175.519 175.519 174.779 0.740 RESID 146 (D): CA 54.679 54.679 54.469 0.210 RESID 146 (D): CB 42.169 42.169 42.724 -0.555 RESID 146 (D): H 8.692 8.692 8.863 -0.171 RESID 147 (V): N 118.800 118.800 122.246 -3.446 RESID 147 (V): C 174.053 174.053 175.709 -1.656 RESID 147 (V): CA 60.671 60.671 61.033 -0.362 RESID 147 (V): CB 35.326 35.326 32.081 3.245 RESID 147 (V): H 8.224 8.224 8.522 -0.298 RESID 148 (G): N 113.226 113.226 115.272 -2.046 RESID 148 (G): C 175.141 175.141 172.260 2.881 RESID 148 (G): CA 45.384 45.384 43.818 1.566 RESID 148 (G): H 8.594 8.594 8.860 -0.266 RESID 149 (L): N 120.880 120.880 119.373 1.507 RESID 149 (L): C 170.973 170.973 175.251 -4.278 RESID 149 (L): CA 53.299 53.299 53.645 -0.346 RESID 149 (L): CB 43.938 43.938 45.838 -1.900 RESID 149 (L): H 8.303 8.303 8.126 0.177 RESID 150 (Q): N 118.978 118.978 119.604 -0.626 RESID 150 (Q): C 177.133 177.133 175.723 1.410 RESID 150 (Q): CA 54.723 54.723 55.113 -0.390 RESID 150 (Q): CB 32.690 32.690 32.372 0.318 RESID 150 (Q): H 9.115 9.115 8.620 0.495 RESID 151 (E): N 121.344 121.344 125.116 -3.772 RESID 151 (E): C 175.333 175.333 176.082 -0.749 RESID 151 (E): CA 59.140 59.140 58.777 0.363 RESID 151 (E): CB 30.735 30.735 29.676 1.059 RESID 151 (E): H 9.142 9.142 8.832 0.310 RESID 152 (D): N 117.494 117.494 117.383 0.111 RESID 152 (D): C 176.391 176.391 175.811 0.580 RESID 152 (D): CA 54.139 54.139 54.520 -0.381 RESID 152 (D): CB 41.920 41.920 41.130 0.790 RESID 152 (D): H 8.023 8.023 8.053 -0.030 RESID 153 (T): N 111.969 111.969 106.483 5.486 RESID 153 (T): C 175.964 175.964 174.910 1.054 RESID 153 (T): CA 61.894 61.894 61.880 0.014 RESID 153 (T): CB 68.903 68.903 69.276 -0.373 RESID 153 (T): H 7.985 7.985 7.994 -0.009 RESID 154 (T): N 113.978 113.978 114.089 -0.111 RESID 154 (T): C 175.000 175.000 175.156 -0.156 RESID 154 (T): CA 62.359 62.359 63.829 -1.470 RESID 154 (T): CB 69.210 69.210 68.703 0.507 RESID 154 (T): H 7.790 7.790 7.676 0.114 RESID 155 (G): N 108.411 108.411 114.235 -5.824 RESID 155 (G): C 174.702 174.702 172.733 1.969 RESID 155 (G): CA 44.737 44.737 44.727 0.010 RESID 155 (G): H 7.639 7.639 8.058 -0.419 RESID 156 (E): N 118.666 118.666 120.765 -2.099 RESID 156 (E): C 173.571 173.571 177.723 -4.152 RESID 156 (E): CA 59.352 59.352 56.801 2.551 RESID 156 (E): CB 31.248 31.248 30.295 0.953 RESID 156 (E): H 8.606 8.606 8.682 -0.076 RESID 157 (A): N 118.664 118.664 123.974 -5.310 RESID 157 (A): C 177.727 177.727 178.312 -0.585 RESID 157 (A): CA 55.063 55.063 54.578 0.485 RESID 157 (A): CB 18.856 18.856 18.305 0.551 RESID 157 (A): H 8.159 8.159 8.460 -0.301 RESID 158 (C): N 114.681 114.681 114.847 -0.166 RESID 158 (C): C 179.972 179.972 173.501 6.471 RESID 158 (C): CA 57.585 57.585 58.695 -1.110 RESID 158 (C): CB 27.977 27.977 26.223 1.754 RESID 158 (C): H 7.973 7.973 8.290 -0.317 RESID 165 (A): N 122.416 122.416 128.258 -5.842 RESID 165 (A): C 176.743 176.743 177.689 -0.946 RESID 165 (A): CA 52.390 52.390 53.992 -1.601 RESID 165 (A): CB 20.486 20.486 19.225 1.261 RESID 165 (A): H 8.190 8.190 8.617 -0.427 RESID 166 (S): N 111.681 111.681 113.175 -1.494 RESID 166 (S): C 176.876 176.876 174.206 2.670 RESID 166 (S): CA 56.863 56.863 56.969 -0.106 RESID 166 (S): CB 65.738 65.738 64.453 1.285 RESID 166 (S): H 7.690 7.690 7.677 0.013 RESID 167 (K): N 121.655 121.655 119.023 2.632 RESID 167 (K): C 175.241 175.241 176.157 -0.916 RESID 167 (K): CA 55.297 55.297 57.130 -1.833 RESID 167 (K): CB 31.364 31.364 32.321 -0.957 RESID 167 (K): H 8.230 8.230 8.446 -0.216 RESID 168 (Q): N 117.832 117.832 117.313 0.519 RESID 168 (Q): C 176.836 176.836 176.182 0.654 RESID 168 (Q): CA 57.366 57.366 56.268 1.098 RESID 168 (Q): CB 28.979 28.979 28.913 0.066 RESID 168 (Q): H 8.134 8.134 8.212 -0.078 RESID 169 (R): N 117.052 117.052 120.446 -3.394 RESID 169 (R): C 175.946 175.946 175.346 0.600 RESID 169 (R): CA 52.885 52.885 54.711 -1.826 RESID 169 (R): CB 32.795 32.795 30.823 1.972 RESID 169 (R): H 7.209 7.209 7.759 -0.550 RESID 170 (S): N 114.335 114.335 113.555 0.780 RESID 170 (S): C 174.387 174.387 173.462 0.925 RESID 170 (S): CA 56.976 56.976 55.890 1.086 RESID 170 (S): CB 66.348 66.348 65.281 1.067 RESID 170 (S): H 8.279 8.279 8.550 -0.271 RESID 171 (E): N 121.428 121.428 121.679 -0.251 RESID 171 (E): C 173.293 173.293 177.174 -3.881 RESID 171 (E): CA 58.658 58.658 57.420 1.238 RESID 171 (E): CB 28.693 28.693 28.773 -0.080 RESID 171 (E): H 8.540 8.540 8.712 -0.172 RESID 172 (G): N 113.162 113.162 115.414 -2.252 RESID 172 (G): C 177.504 177.504 174.375 3.129 RESID 172 (G): CA 45.452 45.452 44.924 0.528 RESID 172 (G): H 8.676 8.676 8.979 -0.303 RESID 173 (E): N 119.545 119.545 121.352 -1.807 RESID 173 (E): C 173.311 173.311 176.102 -2.791 RESID 173 (E): CA 55.689 55.689 56.576 -0.887 RESID 173 (E): CB 31.204 31.204 30.843 0.361 RESID 173 (E): H 7.805 7.805 7.891 -0.086 RESID 174 (K): N 120.834 120.834 121.669 -0.835 RESID 174 (K): C 175.352 175.352 176.782 -1.430 RESID 174 (K): CA 57.207 57.207 57.027 0.180 RESID 174 (K): CB 34.185 34.185 32.778 1.407 RESID 174 (K): H 8.215 8.215 8.504 -0.289 RESID 175 (V): N 122.529 122.529 123.969 -1.440 RESID 175 (V): C 176.595 176.595 175.599 0.996 RESID 175 (V): CA 63.046 63.046 61.262 1.784 RESID 175 (V): CB 31.265 31.265 30.889 0.376 RESID 175 (V): H 7.914 7.914 8.425 -0.511 RESID 176 (R): N 127.622 127.622 127.649 -0.027 RESID 176 (R): C 175.742 175.742 176.836 -1.094 RESID 176 (R): CA 55.767 55.767 55.146 0.621 RESID 176 (R): CB 30.480 30.480 31.223 -0.743 RESID 176 (R): H 7.570 7.570 8.771 -1.201 RESID 177 (V): N 122.521 122.521 123.034 -0.513 RESID 177 (V): C 177.523 177.523 177.399 0.124 RESID 177 (V): CA 65.322 65.322 64.103 1.219 RESID 177 (V): CB 31.431 31.431 30.533 0.898 RESID 177 (V): H 8.276 8.276 7.966 0.310 RESID 179 (D): N 122.577 122.577 123.637 -1.060 RESID 179 (D): C 174.554 174.554 175.872 -1.318 RESID 179 (D): CA 54.687 54.687 54.994 -0.307 RESID 179 (D): CB 40.417 40.417 41.104 -0.687 RESID 179 (D): H 7.848 7.848 7.950 -0.102 RESID 180 (D): N 121.916 121.916 124.130 -2.214 RESID 180 (D): C 174.610 174.610 175.902 -1.292 RESID 180 (D): CA 54.379 54.379 54.897 -0.518 RESID 180 (D): CB 42.178 42.178 40.824 1.354 RESID 180 (D): H 8.521 8.521 8.491 0.030 RESID 181 (L): N 121.499 121.499 123.666 -2.167 RESID 181 (L): C 175.166 175.166 176.738 -1.572 RESID 181 (L): CA 54.379 54.379 53.668 0.711 RESID 181 (L): CB 45.395 45.395 44.467 0.928 RESID 181 (L): H 9.782 9.782 9.047 0.735 RESID 185 (S): N 122.939 122.939 122.031 0.908 RESID 185 (S): C 175.871 175.871 175.618 0.253 RESID 185 (S): CA 57.514 57.514 57.808 -0.294 RESID 185 (S): CB 62.772 62.772 63.155 -0.383 RESID 185 (S): H 9.183 9.183 8.844 0.339 RESID 186 (V): N 131.799 131.799 129.239 2.560 RESID 186 (V): C 177.226 177.226 177.107 0.119 RESID 186 (V): CA 65.883 65.883 65.809 0.074 RESID 186 (V): CB 31.190 31.190 31.670 -0.480 RESID 186 (V): H 8.285 8.285 8.445 -0.160 RESID 187 (S): N 110.228 110.228 114.113 -3.885 RESID 187 (S): C 177.077 177.077 175.467 1.610 RESID 187 (S): CA 60.200 60.200 60.516 -0.316 RESID 187 (S): CB 62.264 62.264 63.733 -1.469 RESID 187 (S): H 7.000 7.000 7.933 -0.933 RESID 188 (S): N 115.022 115.022 115.798 -0.776 RESID 188 (S): C 176.632 176.632 173.465 3.167 RESID 188 (S): CA 58.889 58.889 58.197 0.692 RESID 188 (S): CB 66.818 66.818 64.944 1.874 RESID 188 (S): H 7.886 7.886 7.552 0.334 RESID 189 (E): N 118.477 118.477 118.037 0.440 RESID 189 (E): C 175.000 175.000 174.980 0.020 RESID 189 (E): CA 58.562 58.562 57.771 0.791 RESID 189 (E): CB 27.420 27.420 27.273 0.146 RESID 189 (E): H 7.929 7.929 8.195 -0.266 RESID 190 (R): N 116.828 116.828 116.956 -0.128 RESID 190 (R): C 173.868 173.868 176.067 -2.199 RESID 190 (R): CA 54.238 54.238 54.550 -0.312 RESID 190 (R): CB 32.141 32.141 33.005 -0.864 RESID 190 (R): H 6.723 6.723 7.255 -0.532 RESID 191 (Y): N 118.733 118.733 121.387 -2.654 RESID 191 (Y): C 174.368 174.368 177.349 -2.981 RESID 191 (Y): CA 57.405 57.405 58.725 -1.321 RESID 191 (Y): CB 39.444 39.444 39.455 -0.011 RESID 191 (Y): H 8.912 8.912 8.996 -0.084 RESID 192 (L): N 123.460 123.460 124.624 -1.164 RESID 192 (L): C 176.753 176.753 176.076 0.677 RESID 192 (L): CA 57.061 57.061 54.190 2.871 RESID 192 (L): CB 41.351 41.351 40.569 0.782 RESID 192 (L): H 8.836 8.836 8.881 -0.045 RESID 193 (H): N 134.195 134.195 125.104 9.091 RESID 193 (H): C 178.766 178.766 174.448 4.318 RESID 193 (H): CA 56.349 56.349 56.187 0.162 RESID 193 (H): CB 31.613 31.613 31.820 -0.207 RESID 193 (H): H 10.227 10.227 8.925 1.302 RESID 194 (L): N 128.500 128.500 126.896 1.604 RESID 194 (L): C 170.268 170.268 175.228 -4.960 RESID 194 (L): CA 54.139 54.139 53.634 0.505 RESID 194 (L): CB 44.036 44.036 43.953 0.083 RESID 194 (L): H 7.784 7.784 7.560 0.224 RESID 195 (S): N 122.195 122.195 122.276 -0.081 RESID 195 (S): C 174.740 174.740 173.452 1.288 RESID 195 (S): CA 56.814 56.814 57.049 -0.235 RESID 195 (S): CB 66.260 66.260 66.028 0.232 RESID 195 (S): H 9.042 9.042 9.071 -0.029 RESID 196 (Y): N 124.809 124.809 126.428 -1.619 RESID 196 (Y): C 172.439 172.439 175.369 -2.930 RESID 196 (Y): CA 57.019 57.019 56.938 0.081 RESID 196 (Y): CB 39.817 39.817 38.516 1.301 RESID 196 (Y): H 8.657 8.657 8.947 -0.290 RESID 197 (G): N 114.111 114.111 114.473 -0.362 RESID 197 (G): C 176.113 176.113 174.325 1.788 RESID 197 (G): CA 45.492 45.492 44.377 1.115 RESID 197 (G): H 8.030 8.030 8.274 -0.244 RESID 200 (S): N 113.158 113.158 114.938 -1.780 RESID 200 (S): C 172.661 172.661 171.794 0.867 RESID 200 (S): CA 56.890 56.890 56.168 0.722 RESID 200 (S): CB 65.522 65.522 65.121 0.401 RESID 200 (S): H 6.893 6.893 7.371 -0.478 RESID 201 (W): N 122.521 122.521 119.808 2.713 RESID 201 (W): C 171.813 171.813 175.995 -4.182 RESID 201 (W): CA 56.990 56.990 56.003 0.987 RESID 201 (W): CB 31.501 31.501 32.223 -0.722 RESID 201 (W): H 8.243 8.243 8.131 0.112 RESID 202 (H): N 121.171 121.171 118.876 2.295 RESID 202 (H): C 173.805 173.805 173.682 0.123 RESID 202 (H): CA 55.169 55.169 54.755 0.414 RESID 202 (H): CB 32.254 32.254 34.036 -1.782 RESID 202 (H): H 9.383 9.383 9.353 0.030 RESID 203 (V): N 119.943 119.943 121.520 -1.577 RESID 203 (V): C 172.439 172.439 174.491 -2.052 RESID 203 (V): CA 58.683 58.683 59.715 -1.032 RESID 203 (V): CB 33.957 33.957 34.528 -0.571 RESID 203 (V): H 8.649 8.649 8.858 -0.209 RESID 204 (D): N 127.907 127.907 126.199 1.708 RESID 204 (D): C 173.162 173.162 173.812 -0.650 RESID 204 (D): CA 53.545 53.545 52.901 0.644 RESID 204 (D): CB 42.169 42.169 44.351 -2.182 RESID 204 (D): H 9.822 9.822 9.021 0.801 RESID 205 (A): N 121.047 121.047 121.175 -0.128 RESID 205 (A): C 172.754 172.754 176.210 -3.456 RESID 205 (A): CA 50.147 50.147 50.610 -0.463 RESID 205 (A): CB 19.642 19.642 19.470 0.172 RESID 205 (A): H 9.176 9.176 8.452 0.724 RESID 206 (A): N 127.318 127.318 126.292 1.026 RESID 206 (A): C 176.465 176.465 175.909 0.556 RESID 206 (A): CA 50.609 50.609 50.405 0.204 RESID 206 (A): CB 23.819 23.819 21.816 2.003 RESID 206 (A): H 9.088 9.088 8.054 1.034 RESID 207 (F): N 117.878 117.878 117.111 0.767 RESID 207 (F): C 176.576 176.576 175.710 0.866 RESID 207 (F): CA 59.714 59.714 58.734 0.980 RESID 207 (F): CB 38.239 38.239 38.842 -0.603 RESID 207 (F): H 8.953 8.953 8.491 0.462 RESID 208 (Q): N 117.531 117.531 117.248 0.283 RESID 208 (Q): C 175.166 175.166 175.284 -0.118 RESID 208 (Q): CA 55.096 55.096 54.027 1.069 RESID 208 (Q): CB 30.437 30.437 30.930 -0.493 RESID 208 (Q): H 6.613 6.613 7.749 -1.136 RESID 209 (Q): N 117.318 117.318 122.125 -4.807 RESID 209 (Q): C 173.162 173.162 175.591 -2.429 RESID 209 (Q): CA 56.217 56.217 56.721 -0.504 RESID 209 (Q): CB 29.912 29.912 29.427 0.485 RESID 209 (Q): H 8.108 8.108 8.322 -0.214 RESID 210 (T): N 116.616 116.616 114.158 2.458 RESID 210 (T): C 176.150 176.150 172.768 3.382 RESID 210 (T): CA 62.848 62.848 61.842 1.006 RESID 210 (T): CB 73.244 73.244 70.576 2.668 RESID 210 (T): H 6.641 6.641 8.266 -1.625 RESID 211 (L): N 126.776 126.776 126.816 -0.040 RESID 211 (L): C 171.418 171.418 175.611 -4.193 RESID 211 (L): CA 55.012 55.012 54.766 0.246 RESID 211 (L): CB 41.627 41.627 42.196 -0.569 RESID 211 (L): H 8.418 8.418 8.465 -0.047 RESID 212 (W): N 124.678 124.678 124.969 -0.291 RESID 212 (W): C 175.742 175.742 175.678 0.064 RESID 212 (W): CA 56.052 56.052 55.729 0.323 RESID 212 (W): CB 31.169 31.169 33.120 -1.952 RESID 212 (W): H 9.462 9.462 9.226 0.236 RESID 213 (S): N 118.197 118.197 117.439 0.758 RESID 213 (S): C 175.575 175.575 173.609 1.966 RESID 213 (S): CA 57.141 57.141 57.425 -0.284 RESID 213 (S): CB 64.800 64.800 64.049 0.751 RESID 213 (S): H 9.642 9.642 9.306 0.336 RESID 214 (V): N 125.581 125.581 128.446 -2.865 RESID 214 (V): C 174.183 174.183 174.912 -0.729 RESID 214 (V): CA 61.398 61.398 61.394 0.004 RESID 214 (V): CB 32.502 32.502 30.756 1.746 RESID 214 (V): H 8.433 8.433 8.802 -0.369 RESID 215 (A): N 130.074 130.074 131.874 -1.800 RESID 215 (A): C 174.647 174.647 174.294 0.353 RESID 215 (A): CA 49.058 49.058 48.664 0.394 RESID 215 (A): CB 20.299 20.299 20.681 -0.383 RESID 215 (A): H 8.572 8.572 8.343 0.229 N HA C CA CB H RESID 14 (L): -0.970 ----- -0.367 0.138 1.981 -0.703 RESID 15 (R): -1.363 ----- -1.651 1.208 1.891 0.396 RESID 16 (T): -2.683 ----- 0.760 -0.257 -0.199 0.251 RESID 17 (D): -3.046 ----- 0.753 0.897 -0.214 0.367 RESID 18 (D): 0.807 ----- 0.324 1.500 -0.428 0.452 RESID 19 (E): -2.207 ----- -1.334 -1.121 0.377 -0.368 RESID 20 (V): -2.323 ----- 3.133 0.166 0.477 0.637 RESID 21 (V): 0.213 ----- -0.333 0.545 -0.875 -0.277 RESID 22 (L): 0.613 ----- -1.231 1.395 0.406 1.144 RESID 23 (Q): -3.083 ----- 0.059 -0.472 1.174 0.427 RESID 24 (C): -1.781 ----- 0.245 -0.287 -0.452 -0.120 RESID 25 (T): -3.489 ----- -1.262 -1.276 1.450 -0.060 RESID 26 (A): -1.017 ----- -2.355 0.600 1.397 0.115 RESID 27 (T): -2.297 ----- -0.588 0.742 -1.157 -0.157 RESID 28 (I): 1.279 ----- -0.732 -0.872 -0.916 -0.394 RESID 29 (H): 1.950 ----- 1.083 0.108 -0.240 0.686 RESID 31 (E): 1.808 ----- 1.302 -0.020 -0.976 0.294 RESID 32 (Q): -2.691 ----- 0.494 -0.173 -1.556 -0.096 RESID 33 (Q): 2.097 ----- 2.156 0.020 -0.346 0.042 RESID 34 (K): 4.127 ----- -1.009 0.578 -2.831 0.141 RESID 35 (L): 3.373 ----- -0.672 0.368 -0.515 0.382 RESID 36 (C): -1.408 ----- 0.770 1.714 1.716 0.024 RESID 37 (L): 4.184 ----- -1.340 1.207 0.631 0.037 RESID 38 (A): -1.401 ----- -0.628 1.140 2.142 0.302 RESID 39 (A): -3.123 ----- -0.085 -0.181 -0.502 -0.863 RESID 40 (E): 1.247 ----- -0.072 0.812 -0.648 -0.221 RESID 41 (G): -1.230 ----- 3.053 0.299 ----- -0.581 RESID 43 (G): -3.854 ----- 1.932 -0.118 ----- 0.474 RESID 44 (N): -5.772 ----- -1.463 1.618 0.012 -0.735 RESID 45 (R): 2.262 ----- -0.169 -1.062 3.837 0.221 RESID 46 (L): 6.079 ----- -0.797 0.489 -0.275 1.002 RESID 47 (C): -1.831 ----- 1.920 -5.417 2.816 0.553 RESID 48 (F): -4.341 ----- -2.709 1.660 2.972 0.085 RESID 49 (L): 3.171 ----- 0.045 -0.449 -2.552 0.272 RESID 50 (E): 1.289 ----- 2.673 2.564 -3.499 0.164 RESID 51 (S): -1.895 ----- 1.822 0.388 0.018 -0.392 RESID 52 (T): -0.968 ----- 1.109 2.441 -1.009 0.011 RESID 65 (C): -2.250 ----- 2.838 0.496 4.075 -0.052 RESID 66 (T): -4.633 ----- 6.862 -0.158 -0.039 -0.348 RESID 67 (F): 0.473 ----- 0.408 -0.726 -0.975 0.281 RESID 68 (V): 2.208 ----- -1.833 -0.123 0.491 1.321 RESID 69 (L): -1.929 ----- -0.706 -1.590 0.375 -0.402 RESID 70 (E): 7.748 ----- -2.117 0.571 1.352 0.293 RESID 71 (Q): -6.880 ----- 1.085 -0.492 0.475 -0.284 RESID 72 (S): -0.588 ----- 0.497 0.136 0.938 -0.277 RESID 73 (L): 2.644 ----- -1.902 0.041 0.812 0.766 RESID 74 (S): 0.964 ----- 1.673 0.057 0.310 0.094 RESID 75 (V): -4.398 ----- -2.638 -0.055 -0.548 0.138 RESID 76 (R): -1.322 ----- 0.140 -0.936 -0.484 0.478 RESID 77 (A): 2.636 ----- -1.190 0.330 0.365 -0.299 RESID 78 (L): 0.936 ----- 2.247 0.664 -0.784 0.044 RESID 79 (Q): -0.521 ----- -0.522 0.015 -1.108 0.150 RESID 80 (E): -0.393 ----- 1.091 0.502 0.050 0.008 RESID 81 (M): 2.047 ----- 0.095 -0.050 -0.134 -0.025 RESID 82 (L): 1.224 ----- 0.967 0.682 -0.968 0.618 RESID 83 (A): 0.681 ----- 0.215 -0.706 -0.464 -0.353 RESID 84 (N): 2.254 ----- 2.866 -1.074 0.931 -0.379 RESID 85 (T): 4.842 ----- -0.058 -0.221 1.324 0.444 RESID 86 (V): 1.700 ----- -2.302 -1.648 0.582 0.461 RESID 87 (E): 4.402 ----- -1.458 -1.653 -0.129 0.587 RESID 88 (K): 5.900 ----- 0.320 0.541 -0.551 -0.273 RESID 89 (S): 3.398 ----- 2.834 0.176 0.029 0.206 RESID 90 (E): 0.945 ----- -1.652 0.628 -0.381 -0.190 RESID 91 (G): -1.029 ----- 2.640 0.290 ----- 0.560 RESID 92 (Q): 2.929 ----- -1.507 -2.536 1.538 0.171 RESID 93 (V): 3.942 ----- 0.952 0.778 0.859 0.253 RESID 94 (D): 0.027 ----- -0.038 0.018 1.025 0.199 RESID 95 (V): 4.595 ----- 0.586 2.735 -0.176 0.832 RESID 96 (E): 1.268 ----- -0.465 -0.414 -0.855 -0.410 RESID 97 (K): 2.461 ----- 0.783 0.361 0.098 -0.115 RESID 98 (W): 0.864 ----- 0.718 0.096 0.797 -0.088 RESID 99 (K): -0.278 ----- -1.561 -0.058 0.130 -0.141 RESID 100 (F): -0.948 ----- 2.083 -0.426 -0.580 0.219 RESID 101 (M): 0.775 ----- -0.205 -0.554 -0.872 0.049 RESID 102 (M): 1.303 ----- 1.181 -1.469 -0.123 -0.392 RESID 103 (K): 0.861 ----- -1.076 -1.478 -0.580 -0.180 RESID 104 (T): 2.940 ----- 2.739 -0.448 0.905 -0.100 RESID 105 (A): 0.519 ----- -3.130 -0.701 0.374 0.015 RESID 106 (Q): -0.734 ----- 0.291 -1.248 0.318 -0.228 RESID 107 (G): 2.138 ----- 2.447 0.683 ----- 0.029 RESID 108 (G): -0.970 ----- 0.238 0.209 ----- 0.778 RESID 109 (G): -2.876 ----- -0.364 0.109 ----- 0.334 RESID 110 (H): 4.149 ----- -0.850 -2.271 1.322 0.193 RESID 111 (R): 3.321 ----- -0.237 1.026 -0.894 0.366 RESID 112 (T): 2.837 ----- 1.803 0.368 -0.496 0.196 RESID 113 (L): 4.441 ----- -1.134 1.939 -0.990 -0.278 RESID 114 (L): -3.121 ----- -1.364 -0.879 -1.857 -1.578 RESID 115 (Y): -1.961 ----- -0.307 1.820 -0.076 0.101 RESID 116 (G): 2.778 ----- 4.093 -0.081 ----- 0.514 RESID 117 (H): 0.572 ----- 1.658 0.425 2.007 0.372 RESID 118 (A): -5.906 ----- -2.339 -1.049 2.103 0.574 RESID 120 (L): -4.253 ----- -1.379 3.319 -4.502 0.545 RESID 121 (L): -8.070 ----- -4.366 -0.923 0.696 -0.091 RESID 122 (R): -1.355 ----- 1.018 0.420 1.195 0.254 RESID 123 (H): 3.837 ----- 0.101 -0.138 1.153 1.099 RESID 124 (S): 2.470 ----- -0.111 0.451 0.125 0.009 RESID 125 (Y): -1.430 ----- 3.663 0.217 0.225 1.403 RESID 126 (S): -3.610 ----- 0.360 0.431 0.651 -1.053 RESID 127 (G): 2.123 ----- 2.224 0.501 ----- -0.287 RESID 128 (M): -0.697 ----- -1.897 -0.980 1.829 0.133 RESID 129 (Y): 2.314 ----- -2.942 1.511 -0.406 0.530 RESID 130 (L): -1.819 ----- 0.172 0.022 0.566 -0.706 RESID 131 (C): -1.014 ----- 4.508 0.084 2.174 0.063 RESID 132 (C): -2.544 ----- -2.128 1.554 0.577 -0.101 RESID 133 (L): 3.129 ----- -3.659 0.104 -1.686 0.615 RESID 134 (S): -2.089 ----- 1.142 -0.277 1.311 -0.235 RESID 135 (T): -1.705 ----- -0.526 -0.652 -0.544 -0.088 RESID 136 (S): -5.077 ----- -1.113 -3.354 0.755 -0.588 RESID 137 (R): 8.200 ----- -0.163 0.243 0.232 0.904 RESID 138 (S): 12.522 ----- 1.477 3.384 -1.982 -0.783 RESID 140 (T): 2.967 ----- -0.866 -0.069 0.372 -0.004 RESID 141 (D): 0.412 ----- -1.210 -0.323 -1.277 0.224 RESID 142 (K): -1.731 ----- -0.600 0.971 -2.011 0.052 RESID 143 (L): 2.177 ----- 0.740 -1.783 1.055 0.242 RESID 144 (A): 4.263 ----- -0.436 0.613 0.317 0.041 RESID 145 (F): 1.416 ----- 1.272 -0.526 1.458 -0.033 RESID 146 (D): -0.646 ----- 0.740 0.210 -0.555 -0.171 RESID 147 (V): -3.446 ----- -1.656 -0.362 3.245 -0.298 RESID 148 (G): -2.046 ----- 2.881 1.566 ----- -0.266 RESID 149 (L): 1.507 ----- -4.278 -0.346 -1.900 0.177 RESID 150 (Q): -0.626 ----- 1.410 -0.390 0.318 0.495 RESID 151 (E): -3.772 ----- -0.749 0.363 1.059 0.310 RESID 152 (D): 0.111 ----- 0.580 -0.381 0.790 -0.030 RESID 153 (T): 5.486 ----- 1.054 0.014 -0.373 -0.009 RESID 154 (T): -0.111 ----- -0.156 -1.470 0.507 0.114 RESID 155 (G): -5.824 ----- 1.969 0.010 ----- -0.419 RESID 156 (E): -2.099 ----- -4.152 2.551 0.953 -0.076 RESID 157 (A): -5.310 ----- -0.585 0.485 0.551 -0.301 RESID 158 (C): -0.166 ----- 6.471 -1.110 1.754 -0.317 RESID 165 (A): -5.842 ----- -0.946 -1.601 1.261 -0.427 RESID 166 (S): -1.494 ----- 2.670 -0.106 1.285 0.013 RESID 167 (K): 2.632 ----- -0.916 -1.833 -0.957 -0.216 RESID 168 (Q): 0.519 ----- 0.654 1.098 0.066 -0.078 RESID 169 (R): -3.394 ----- 0.600 -1.826 1.972 -0.550 RESID 170 (S): 0.780 ----- 0.925 1.086 1.067 -0.271 RESID 171 (E): -0.251 ----- -3.881 1.238 -0.080 -0.172 RESID 172 (G): -2.252 ----- 3.129 0.528 ----- -0.303 RESID 173 (E): -1.807 ----- -2.791 -0.887 0.361 -0.086 RESID 174 (K): -0.835 ----- -1.430 0.180 1.407 -0.289 RESID 175 (V): -1.440 ----- 0.996 1.784 0.376 -0.511 RESID 176 (R): -0.027 ----- -1.094 0.621 -0.743 -1.201 RESID 177 (V): -0.513 ----- 0.124 1.219 0.898 0.310 RESID 179 (D): -1.060 ----- -1.318 -0.307 -0.687 -0.102 RESID 180 (D): -2.214 ----- -1.292 -0.518 1.354 0.030 RESID 181 (L): -2.167 ----- -1.572 0.711 0.928 0.735 RESID 185 (S): 0.908 ----- 0.253 -0.294 -0.383 0.339 RESID 186 (V): 2.560 ----- 0.119 0.074 -0.480 -0.160 RESID 187 (S): -3.885 ----- 1.610 -0.316 -1.469 -0.933 RESID 188 (S): -0.776 ----- 3.167 0.692 1.874 0.334 RESID 189 (E): 0.440 ----- 0.020 0.791 0.146 -0.266 RESID 190 (R): -0.128 ----- -2.199 -0.312 -0.864 -0.532 RESID 191 (Y): -2.654 ----- -2.981 -1.321 -0.011 -0.084 RESID 192 (L): -1.164 ----- 0.677 2.871 0.782 -0.045 RESID 193 (H): 9.091 ----- 4.318 0.162 -0.207 1.302 RESID 194 (L): 1.604 ----- -4.960 0.505 0.083 0.224 RESID 195 (S): -0.081 ----- 1.288 -0.235 0.232 -0.029 RESID 196 (Y): -1.619 ----- -2.930 0.081 1.301 -0.290 RESID 197 (G): -0.362 ----- 1.788 1.115 ----- -0.244 RESID 200 (S): -1.780 ----- 0.867 0.722 0.401 -0.478 RESID 201 (W): 2.713 ----- -4.182 0.987 -0.722 0.112 RESID 202 (H): 2.295 ----- 0.123 0.414 -1.782 0.030 RESID 203 (V): -1.577 ----- -2.052 -1.032 -0.571 -0.209 RESID 204 (D): 1.708 ----- -0.650 0.644 -2.182 0.801 RESID 205 (A): -0.128 ----- -3.456 -0.463 0.172 0.724 RESID 206 (A): 1.026 ----- 0.556 0.204 2.003 1.034 RESID 207 (F): 0.767 ----- 0.866 0.980 -0.603 0.462 RESID 208 (Q): 0.283 ----- -0.118 1.069 -0.493 -1.136 RESID 209 (Q): -4.807 ----- -2.429 -0.504 0.485 -0.214 RESID 210 (T): 2.458 ----- 3.382 1.006 2.668 -1.625 RESID 211 (L): -0.040 ----- -4.193 0.246 -0.569 -0.047 RESID 212 (W): -0.291 ----- 0.064 0.323 -1.952 0.236 RESID 213 (S): 0.758 ----- 1.966 -0.284 0.751 0.336 RESID 214 (V): -2.865 ----- -0.729 0.004 1.746 -0.369 RESID 215 (A): -1.800 ----- 0.353 0.394 -0.383 0.229 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 175 Average Difference: -0.035 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.969 ppm Count: 175 Average Difference: -0.013 +/- 1.975 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 175 Average Difference: -0.115 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 163 Average Difference: -0.186 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 175 Average Difference: -0.037 +/- 0.484 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.187 0.814 RESID 13 (F): C 174.608 174.608 175.821 -1.213 RESID 13 (F): CA 56.445 56.445 55.632 0.813 RESID 13 (F): CB 41.650 41.650 41.995 -0.345 RESID 13 (F): H 8.209 8.209 8.268 -0.059 RESID 14 (L): N 122.475 122.475 123.611 -1.136 RESID 14 (L): C 175.630 175.630 176.011 -0.381 RESID 14 (L): CA 55.024 55.024 54.946 0.078 RESID 14 (L): CB 43.987 43.987 42.082 1.905 RESID 14 (L): H 8.264 8.264 8.879 -0.615 RESID 15 (R): N 121.510 121.510 122.739 -1.229 RESID 15 (R): C 175.630 175.630 177.280 -1.650 RESID 15 (R): CA 54.007 54.007 52.781 1.226 RESID 15 (R): CB 34.536 34.536 32.908 1.628 RESID 15 (R): H 8.653 8.653 8.206 0.447 RESID 16 (T): N 110.840 110.840 112.447 -1.607 RESID 16 (T): C 175.946 175.946 175.480 0.466 RESID 16 (T): CA 62.950 62.950 62.740 0.210 RESID 16 (T): CB 69.276 69.276 69.539 -0.263 RESID 16 (T): H 8.815 8.815 8.591 0.224 RESID 17 (D): N 114.036 114.036 117.056 -3.020 RESID 17 (D): C 175.686 175.686 175.273 0.413 RESID 17 (D): CA 57.735 57.735 57.017 0.718 RESID 17 (D): CB 39.928 39.928 40.442 -0.514 RESID 17 (D): H 9.241 9.241 9.011 0.230 RESID 18 (D): N 122.062 122.062 120.908 1.154 RESID 18 (D): C 175.946 175.946 175.893 0.053 RESID 18 (D): CA 56.214 56.214 54.779 1.435 RESID 18 (D): CB 40.985 40.985 41.556 -0.571 RESID 18 (D): H 8.035 8.035 7.644 0.391 RESID 19 (E): N 122.006 122.006 123.722 -1.716 RESID 19 (E): C 175.055 175.055 176.272 -1.217 RESID 19 (E): CA 55.262 55.262 56.690 -1.427 RESID 19 (E): CB 30.712 30.712 30.514 0.199 RESID 19 (E): H 8.274 8.274 8.632 -0.358 RESID 20 (V): N 118.214 118.214 121.395 -3.181 RESID 20 (V): C 176.855 176.855 173.796 3.059 RESID 20 (V): CA 59.054 59.054 59.160 -0.106 RESID 20 (V): CB 36.780 36.780 36.403 0.377 RESID 20 (V): H 9.779 9.779 9.175 0.604 RESID 21 (V): N 115.443 115.443 115.737 -0.294 RESID 21 (V): C 173.830 173.830 174.068 -0.238 RESID 21 (V): CA 60.308 60.308 59.396 0.912 RESID 21 (V): CB 34.625 34.625 34.955 -0.330 RESID 21 (V): H 8.167 8.167 8.512 -0.345 RESID 22 (L): N 128.072 128.072 127.833 0.239 RESID 22 (L): C 174.858 174.858 176.037 -1.179 RESID 22 (L): CA 55.656 55.656 54.357 1.299 RESID 22 (L): CB 42.545 42.545 41.997 0.548 RESID 22 (L): H 10.103 10.103 8.988 1.115 RESID 23 (Q): N 120.609 120.609 123.024 -2.415 RESID 23 (Q): C 175.500 175.500 175.303 0.197 RESID 23 (Q): CA 53.710 53.710 53.964 -0.254 RESID 23 (Q): CB 33.697 33.697 33.386 0.311 RESID 23 (Q): H 9.119 9.119 8.676 0.443 RESID 24 (C): N 118.659 118.659 117.257 1.402 RESID 24 (C): C 174.443 174.443 173.821 0.622 RESID 24 (C): CA 55.261 55.261 56.760 -1.499 RESID 24 (C): CB 30.302 30.302 30.838 -0.536 RESID 24 (C): H 8.993 8.993 9.081 -0.088 RESID 25 (T): N 116.266 116.266 120.477 -4.211 RESID 25 (T): C 172.457 172.457 173.734 -1.277 RESID 25 (T): CA 61.858 61.858 62.972 -1.114 RESID 25 (T): CB 70.271 70.271 69.154 1.117 RESID 25 (T): H 8.480 8.480 8.625 -0.145 RESID 26 (A): N 129.739 129.739 131.568 -1.829 RESID 26 (A): C 172.717 172.717 175.157 -2.440 RESID 26 (A): CA 50.642 50.642 50.172 0.470 RESID 26 (A): CB 21.315 21.315 19.815 1.500 RESID 26 (A): H 8.590 8.590 8.615 -0.025 RESID 27 (T): N 116.574 116.574 118.827 -2.253 RESID 27 (T): C 173.181 173.181 173.887 -0.706 RESID 27 (T): CA 61.919 61.919 61.886 0.033 RESID 27 (T): CB 69.696 69.696 70.671 -0.975 RESID 27 (T): H 8.110 8.110 8.260 -0.150 RESID 28 (I): N 126.342 126.342 125.687 0.655 RESID 28 (I): C 173.793 173.793 174.508 -0.715 RESID 28 (I): CA 60.407 60.407 61.392 -0.984 RESID 28 (I): CB 39.536 39.536 40.214 -0.678 RESID 28 (I): H 8.483 8.483 8.899 -0.416 RESID 29 (H): N 126.364 126.364 124.189 2.175 RESID 29 (H): C 175.259 175.259 174.274 0.985 RESID 29 (H): CA 57.174 57.174 57.023 0.151 RESID 29 (H): CB 28.029 28.029 27.730 0.299 RESID 29 (H): H 9.110 9.110 8.559 0.551 RESID 31 (E): N 120.962 120.962 118.691 2.271 RESID 31 (E): C 175.575 175.575 174.272 1.303 RESID 31 (E): CA 55.394 55.394 55.085 0.309 RESID 31 (E): CB 31.576 31.576 33.124 -1.548 RESID 31 (E): H 8.047 8.047 7.665 0.382 RESID 32 (Q): N 123.171 123.171 123.515 -0.344 RESID 32 (Q): C 175.185 175.185 174.403 0.782 RESID 32 (Q): CA 54.496 54.496 54.419 0.077 RESID 32 (Q): CB 30.054 30.054 31.715 -1.661 RESID 32 (Q): H 8.646 8.646 8.628 0.018 RESID 33 (Q): N 123.530 123.530 120.565 2.965 RESID 33 (Q): C 175.667 175.667 173.475 2.192 RESID 33 (Q): CA 54.616 54.616 54.814 -0.198 RESID 33 (Q): CB 31.748 31.748 32.235 -0.487 RESID 33 (Q): H 8.839 8.839 8.816 0.023 RESID 34 (K): N 124.601 124.601 120.767 3.834 RESID 34 (K): C 173.812 173.812 174.879 -1.067 RESID 34 (K): CA 55.755 55.755 55.158 0.597 RESID 34 (K): CB 32.712 32.712 35.395 -2.683 RESID 34 (K): H 8.589 8.589 8.490 0.099 RESID 35 (L): N 126.071 126.071 122.431 3.640 RESID 35 (L): C 175.445 175.445 175.949 -0.504 RESID 35 (L): CA 53.347 53.347 52.790 0.557 RESID 35 (L): CB 44.943 44.943 45.924 -0.981 RESID 35 (L): H 8.794 8.794 8.434 0.360 RESID 36 (C): N 118.373 118.373 118.723 -0.350 RESID 36 (C): C 176.057 176.057 175.285 0.772 RESID 36 (C): CA 57.174 57.174 55.378 1.796 RESID 36 (C): CB 30.306 30.306 29.012 1.294 RESID 36 (C): H 9.042 9.042 8.977 0.065 RESID 37 (L): N 129.256 129.256 125.589 3.667 RESID 37 (L): C 174.090 174.090 175.324 -1.234 RESID 37 (L): CA 56.349 56.349 55.325 1.024 RESID 37 (L): CB 42.689 42.689 41.979 0.710 RESID 37 (L): H 8.811 8.811 8.928 -0.117 RESID 38 (A): N 127.229 127.229 128.556 -1.327 RESID 38 (A): C 174.517 174.517 175.160 -0.643 RESID 38 (A): CA 50.609 50.609 49.485 1.124 RESID 38 (A): CB 24.141 24.141 22.028 2.113 RESID 38 (A): H 8.879 8.879 8.569 0.310 RESID 39 (A): N 117.076 117.076 120.449 -3.373 RESID 39 (A): C 174.665 174.665 174.751 -0.086 RESID 39 (A): CA 51.500 51.500 51.692 -0.192 RESID 39 (A): CB 20.996 20.996 21.707 -0.711 RESID 39 (A): H 6.837 6.837 7.779 -0.942 RESID 40 (E): N 119.966 119.966 118.117 1.849 RESID 40 (E): C 176.205 176.205 176.017 0.188 RESID 40 (E): CA 55.950 55.950 54.677 1.273 RESID 40 (E): CB 31.836 31.836 32.642 -0.806 RESID 40 (E): H 8.413 8.413 8.756 -0.343 RESID 41 (G): N 108.646 108.646 107.720 0.926 RESID 41 (G): C 176.892 176.892 173.666 3.226 RESID 41 (G): CA 45.628 45.628 44.806 0.822 RESID 41 (G): H 8.463 8.463 8.886 -0.423 RESID 43 (G): N 109.557 109.557 113.302 -3.745 RESID 43 (G): C 176.465 176.465 174.445 2.020 RESID 43 (G): CA 45.397 45.397 45.777 -0.380 RESID 43 (G): H 8.510 8.510 8.007 0.503 RESID 44 (N): N 116.850 116.850 122.136 -5.286 RESID 44 (N): C 173.830 173.830 175.342 -1.512 RESID 44 (N): CA 54.184 54.184 52.545 1.639 RESID 44 (N): CB 38.252 38.252 37.656 0.596 RESID 44 (N): H 8.028 8.028 8.671 -0.643 RESID 45 (R): N 118.226 118.226 114.534 3.692 RESID 45 (R): C 174.072 174.072 174.755 -0.683 RESID 45 (R): CA 56.077 56.077 57.328 -1.251 RESID 45 (R): CB 31.231 31.231 27.134 4.097 RESID 45 (R): H 7.759 7.759 7.552 0.207 RESID 46 (L): N 124.643 124.643 118.817 5.826 RESID 46 (L): C 176.447 176.447 176.924 -0.477 RESID 46 (L): CA 54.667 54.667 54.781 -0.114 RESID 46 (L): CB 42.605 42.605 42.866 -0.261 RESID 46 (L): H 8.695 8.695 8.057 0.638 RESID 47 (C): N 119.241 119.241 120.231 -0.990 RESID 47 (C): C 176.651 176.651 174.929 1.722 RESID 47 (C): CA 55.885 55.885 58.841 -2.956 RESID 47 (C): CB 31.112 31.112 27.126 3.986 RESID 47 (C): H 9.007 9.007 8.482 0.525 RESID 48 (F): N 114.081 114.081 118.123 -4.042 RESID 48 (F): C 170.342 170.342 173.017 -2.675 RESID 48 (F): CA 57.405 57.405 55.899 1.506 RESID 48 (F): CB 43.263 43.263 40.268 2.995 RESID 48 (F): H 8.647 8.647 8.606 0.041 RESID 49 (L): N 122.287 122.287 119.159 3.128 RESID 49 (L): C 176.236 176.236 176.163 0.073 RESID 49 (L): CA 53.285 53.285 53.796 -0.511 RESID 49 (L): CB 42.907 42.907 45.498 -2.591 RESID 49 (L): H 9.108 9.108 8.809 0.299 RESID 50 (E): N 123.206 123.206 122.223 0.983 RESID 50 (E): C 177.671 177.671 175.354 2.317 RESID 50 (E): CA 57.084 57.084 54.533 2.551 RESID 50 (E): CB 30.123 30.123 33.509 -3.386 RESID 50 (E): H 8.834 8.834 8.739 0.095 RESID 51 (S): N 118.500 118.500 120.116 -1.616 RESID 51 (S): C 176.706 176.706 174.864 1.842 RESID 51 (S): CA 58.560 58.560 58.092 0.468 RESID 51 (S): CB 63.979 63.979 64.249 -0.270 RESID 51 (S): H 8.461 8.461 8.766 -0.305 RESID 52 (T): N 116.205 116.205 114.903 1.302 RESID 52 (T): C 174.808 174.808 173.892 0.916 RESID 52 (T): CA 61.891 61.891 59.768 2.123 RESID 52 (T): CB 70.076 70.076 71.100 -1.024 RESID 52 (T): H 8.199 8.199 8.187 0.012 RESID 65 (C): N 117.553 117.553 119.825 -2.272 RESID 65 (C): C 176.948 176.948 174.233 2.715 RESID 65 (C): CA 57.900 57.900 57.323 0.577 RESID 65 (C): CB 30.290 30.290 26.488 3.802 RESID 65 (C): H 7.539 7.539 7.591 -0.052 RESID 66 (T): N 113.614 113.614 118.184 -4.570 RESID 66 (T): C 180.325 180.325 173.371 6.954 RESID 66 (T): CA 63.399 63.399 63.020 0.379 RESID 66 (T): CB 69.281 69.281 69.512 -0.231 RESID 66 (T): H 6.851 6.851 7.197 -0.346 RESID 67 (F): N 126.248 126.248 125.878 0.370 RESID 67 (F): C 174.424 174.424 174.144 0.280 RESID 67 (F): CA 56.184 56.184 56.511 -0.327 RESID 67 (F): CB 43.291 43.291 44.359 -1.068 RESID 67 (F): H 9.603 9.603 9.378 0.225 RESID 68 (V): N 121.310 121.310 119.084 2.226 RESID 68 (V): C 173.719 173.719 175.587 -1.868 RESID 68 (V): CA 60.935 60.935 60.675 0.260 RESID 68 (V): CB 34.522 34.522 34.307 0.215 RESID 68 (V): H 9.968 9.968 8.647 1.321 RESID 69 (L): N 127.011 127.011 128.816 -1.805 RESID 69 (L): C 177.152 177.152 177.915 -0.763 RESID 69 (L): CA 53.083 53.083 54.624 -1.541 RESID 69 (L): CB 39.652 39.652 39.337 0.315 RESID 69 (L): H 8.135 8.135 8.651 -0.516 RESID 70 (E): N 129.683 129.683 122.031 7.652 RESID 70 (E): C 174.869 174.869 176.994 -2.125 RESID 70 (E): CA 59.747 59.747 59.161 0.586 RESID 70 (E): CB 31.291 31.291 29.890 1.401 RESID 70 (E): H 8.654 8.654 8.387 0.267 RESID 71 (Q): N 110.287 110.287 117.290 -7.003 RESID 71 (Q): C 176.094 176.094 175.175 0.919 RESID 71 (Q): CA 54.030 54.030 54.695 -0.665 RESID 71 (Q): CB 33.112 33.112 32.249 0.863 RESID 71 (Q): H 7.318 7.318 7.648 -0.330 RESID 72 (S): N 116.205 116.205 116.521 -0.316 RESID 72 (S): C 174.035 174.035 173.594 0.441 RESID 72 (S): CA 58.132 58.132 58.230 -0.098 RESID 72 (S): CB 64.295 64.295 63.185 1.110 RESID 72 (S): H 8.380 8.380 8.673 -0.293 RESID 73 (L): N 127.858 127.858 124.780 3.078 RESID 73 (L): C 173.701 173.701 175.699 -1.998 RESID 73 (L): CA 53.347 53.347 53.319 0.028 RESID 73 (L): CB 45.926 45.926 44.955 0.971 RESID 73 (L): H 9.532 9.532 8.782 0.750 RESID 74 (S): N 115.724 115.724 114.348 1.376 RESID 74 (S): C 177.541 177.541 176.060 1.481 RESID 74 (S): CA 57.905 57.905 57.693 0.212 RESID 74 (S): CB 63.901 63.901 63.406 0.495 RESID 74 (S): H 8.240 8.240 8.166 0.074 RESID 75 (V): N 122.994 122.994 127.824 -4.830 RESID 75 (V): C 174.610 174.610 177.357 -2.747 RESID 75 (V): CA 67.104 67.104 66.925 0.179 RESID 75 (V): CB 30.953 30.953 31.483 -0.530 RESID 75 (V): H 9.056 9.056 8.861 0.195 RESID 76 (R): N 119.193 119.193 120.457 -1.264 RESID 76 (R): C 178.228 178.228 178.107 0.121 RESID 76 (R): CA 59.087 59.087 59.945 -0.858 RESID 76 (R): CB 29.280 29.280 29.675 -0.395 RESID 76 (R): H 8.137 8.137 7.694 0.443 RESID 77 (A): N 122.977 122.977 120.383 2.594 RESID 77 (A): C 178.506 178.506 179.990 -1.484 RESID 77 (A): CA 54.926 54.926 54.803 0.123 RESID 77 (A): CB 18.231 18.231 18.117 0.114 RESID 77 (A): H 7.699 7.699 8.144 -0.445 RESID 78 (L): N 121.115 121.115 120.039 1.076 RESID 78 (L): C 180.640 180.640 178.432 2.208 RESID 78 (L): CA 57.985 57.985 57.432 0.553 RESID 78 (L): CB 40.522 40.522 41.282 -0.760 RESID 78 (L): H 8.303 8.303 8.202 0.101 RESID 79 (Q): N 116.873 116.873 117.287 -0.414 RESID 79 (Q): C 177.875 177.875 178.476 -0.601 RESID 79 (Q): CA 59.069 59.069 59.069 0.000 RESID 79 (Q): CB 27.254 27.254 28.356 -1.102 RESID 79 (Q): H 8.390 8.390 8.255 0.135 RESID 80 (E): N 120.455 120.455 120.905 -0.450 RESID 80 (E): C 179.749 179.749 178.858 0.891 RESID 80 (E): CA 59.413 59.413 59.276 0.137 RESID 80 (E): CB 29.142 29.142 29.493 -0.351 RESID 80 (E): H 7.942 7.942 8.021 -0.079 RESID 81 (M): N 120.541 120.541 118.289 2.252 RESID 81 (M): C 178.599 178.599 178.953 -0.354 RESID 81 (M): CA 59.665 59.665 59.324 0.341 RESID 81 (M): CB 32.534 32.534 32.848 -0.314 RESID 81 (M): H 7.870 7.870 8.049 -0.179 RESID 82 (L): N 119.662 119.662 118.385 1.277 RESID 82 (L): C 179.638 179.638 178.871 0.767 RESID 82 (L): CA 57.669 57.669 57.053 0.616 RESID 82 (L): CB 40.783 40.783 41.639 -0.856 RESID 82 (L): H 8.488 8.488 7.903 0.585 RESID 83 (A): N 120.827 120.827 120.626 0.201 RESID 83 (A): C 179.323 179.323 179.769 -0.446 RESID 83 (A): CA 54.073 54.073 54.545 -0.472 RESID 83 (A): CB 18.326 18.326 18.497 -0.171 RESID 83 (A): H 7.704 7.704 8.009 -0.305 RESID 84 (N): N 115.853 115.853 116.040 -0.187 RESID 84 (N): C 178.944 178.944 177.282 1.662 RESID 84 (N): CA 54.167 54.167 55.451 -1.284 RESID 84 (N): CB 39.465 39.465 38.745 0.720 RESID 84 (N): H 7.729 7.729 7.989 -0.260 RESID 85 (T): N 112.611 112.611 109.320 3.291 RESID 85 (T): C 175.569 175.569 175.634 -0.065 RESID 85 (T): CA 63.086 63.086 63.507 -0.421 RESID 85 (T): CB 70.071 70.071 68.723 1.348 RESID 85 (T): H 7.698 7.698 7.292 0.406 RESID 86 (V): N 121.812 121.812 119.754 2.058 RESID 86 (V): C 174.573 174.573 176.146 -1.573 RESID 86 (V): CA 62.811 62.811 63.835 -1.024 RESID 86 (V): CB 32.730 32.730 32.032 0.698 RESID 86 (V): H 7.874 7.874 7.541 0.333 RESID 87 (E): N 124.330 124.330 119.474 4.856 RESID 87 (E): C 176.280 176.280 175.186 1.094 RESID 87 (E): CA 56.877 56.877 54.181 2.696 RESID 87 (E): CB 29.852 29.852 30.911 -1.059 RESID 87 (E): H 8.403 8.403 7.521 0.882 RESID 88 (K): N 122.065 122.065 121.203 0.862 RESID 88 (K): C 176.966 176.966 175.843 1.123 RESID 88 (K): CA 56.799 56.799 57.354 -0.555 RESID 88 (K): CB 32.597 32.597 32.144 0.453 RESID 88 (K): H 8.330 8.330 8.396 -0.066 RESID 89 (S): N 116.192 116.192 118.751 -2.559 RESID 89 (S): C 176.865 176.865 173.377 3.488 RESID 89 (S): CA 59.008 59.008 57.941 1.067 RESID 89 (S): CB 63.765 63.765 64.958 -1.193 RESID 89 (S): H 8.247 8.247 8.284 -0.037 RESID 90 (E): N 122.006 122.006 122.815 -0.809 RESID 90 (E): C 174.702 174.702 175.360 -0.658 RESID 90 (E): CA 57.231 57.231 57.481 -0.250 RESID 90 (E): CB 29.442 29.442 30.384 -0.942 RESID 90 (E): H 8.560 8.560 8.368 0.192 RESID 91 (G): N 110.052 110.052 115.086 -5.034 RESID 91 (G): C 177.170 177.170 173.905 3.265 RESID 91 (G): CA 45.634 45.634 44.965 0.669 RESID 91 (G): H 8.358 8.358 8.592 -0.234 RESID 92 (Q): N 120.053 120.053 118.872 1.181 RESID 92 (Q): C 173.905 173.905 175.823 -1.918 RESID 92 (Q): CA 55.261 55.261 56.976 -1.715 RESID 92 (Q): CB 29.573 29.573 29.196 0.377 RESID 92 (Q): H 8.075 8.075 8.465 -0.390 RESID 93 (V): N 123.434 123.434 115.411 8.023 RESID 93 (V): C 175.667 175.667 175.226 0.441 RESID 93 (V): CA 62.914 62.914 60.072 2.842 RESID 93 (V): CB 32.629 32.629 32.371 0.258 RESID 93 (V): H 8.370 8.370 7.508 0.862 RESID 94 (D): N 125.761 125.761 119.488 6.273 RESID 94 (D): C 175.704 175.704 176.439 -0.735 RESID 94 (D): CA 53.743 53.743 54.588 -0.845 RESID 94 (D): CB 40.771 40.771 39.390 1.381 RESID 94 (D): H 8.550 8.550 8.469 0.081 RESID 95 (V): N 125.064 125.064 117.124 7.940 RESID 95 (V): C 176.465 176.465 176.630 -0.165 RESID 95 (V): CA 65.487 65.487 63.047 2.441 RESID 95 (V): CB 31.773 31.773 31.906 -0.133 RESID 95 (V): H 8.300 8.300 7.889 0.411 RESID 96 (E): N 120.880 120.880 122.277 -1.397 RESID 96 (E): C 177.523 177.523 177.739 -0.216 RESID 96 (E): CA 59.157 59.157 58.844 0.313 RESID 96 (E): CB 28.575 28.575 29.598 -1.023 RESID 96 (E): H 8.297 8.297 8.559 -0.262 RESID 97 (K): N 121.943 121.943 118.754 3.189 RESID 97 (K): C 179.434 179.434 178.660 0.774 RESID 97 (K): CA 59.186 59.186 57.837 1.349 RESID 97 (K): CB 32.036 32.036 32.681 -0.645 RESID 97 (K): H 7.979 7.979 8.081 -0.102 RESID 98 (W): N 121.420 121.420 122.581 -1.161 RESID 98 (W): C 178.673 178.673 177.652 1.021 RESID 98 (W): CA 60.176 60.176 60.208 -0.032 RESID 98 (W): CB 29.340 29.340 29.399 -0.059 RESID 98 (W): H 8.202 8.202 8.444 -0.242 RESID 99 (K): N 118.236 118.236 119.507 -1.271 RESID 99 (K): C 177.374 177.374 178.391 -1.017 RESID 99 (K): CA 59.812 59.812 59.174 0.638 RESID 99 (K): CB 32.042 32.042 31.477 0.565 RESID 99 (K): H 8.346 8.346 8.440 -0.094 RESID 100 (F): N 120.365 120.365 120.310 0.055 RESID 100 (F): C 179.193 179.193 177.194 1.999 RESID 100 (F): CA 60.902 60.902 61.427 -0.525 RESID 100 (F): CB 38.875 38.875 39.391 -0.516 RESID 100 (F): H 7.916 7.916 7.663 0.253 RESID 101 (M): N 121.837 121.837 119.840 1.997 RESID 101 (M): C 178.172 178.172 177.831 0.341 RESID 101 (M): CA 58.625 58.625 58.050 0.575 RESID 101 (M): CB 32.081 32.081 31.947 0.134 RESID 101 (M): H 8.393 8.393 8.262 0.131 RESID 102 (M): N 119.901 119.901 118.315 1.586 RESID 102 (M): C 178.655 178.655 177.549 1.106 RESID 102 (M): CA 57.867 57.867 57.066 0.801 RESID 102 (M): CB 32.414 32.414 31.256 1.158 RESID 102 (M): H 8.174 8.174 7.962 0.212 RESID 103 (K): N 120.555 120.555 119.346 1.209 RESID 103 (K): C 177.857 177.857 178.642 -0.785 RESID 103 (K): CA 58.592 58.592 59.896 -1.304 RESID 103 (K): CB 31.816 31.816 32.116 -0.300 RESID 103 (K): H 7.899 7.899 7.809 0.090 RESID 104 (T): N 115.450 115.450 116.061 -0.611 RESID 104 (T): C 179.267 179.267 176.176 3.091 RESID 104 (T): CA 64.914 64.914 66.970 -2.056 RESID 104 (T): CB 69.103 69.103 68.421 0.682 RESID 104 (T): H 7.895 7.895 7.944 -0.049 RESID 105 (A): N 124.862 124.862 122.781 2.081 RESID 105 (A): C 176.057 176.057 179.330 -3.273 RESID 105 (A): CA 54.106 54.106 54.660 -0.554 RESID 105 (A): CB 18.493 18.493 18.071 0.422 RESID 105 (A): H 7.896 7.896 7.692 0.204 RESID 106 (Q): N 117.285 117.285 118.155 -0.870 RESID 106 (Q): C 178.655 178.655 178.279 0.376 RESID 106 (Q): CA 56.913 56.913 57.738 -0.825 RESID 106 (Q): CB 29.148 29.148 28.907 0.241 RESID 106 (Q): H 7.944 7.944 7.835 0.109 RESID 107 (G): N 107.494 107.494 106.592 0.902 RESID 107 (G): C 177.597 177.597 175.700 1.897 RESID 107 (G): CA 45.975 45.975 45.920 0.055 RESID 107 (G): H 7.852 7.852 7.974 -0.122 RESID 108 (G): N 109.642 109.642 109.236 0.406 RESID 108 (G): C 174.740 174.740 175.748 -1.008 RESID 108 (G): CA 45.151 45.151 45.955 -0.804 RESID 108 (G): H 8.313 8.313 8.026 0.287 RESID 109 (G): N 108.058 108.058 108.305 -0.247 RESID 109 (G): C 174.313 174.313 174.754 -0.441 RESID 109 (G): CA 44.659 44.659 46.321 -1.661 RESID 109 (G): H 8.059 8.059 8.501 -0.442 RESID 110 (H): N 118.432 118.432 121.309 -2.877 RESID 110 (H): C 173.348 173.348 174.785 -1.437 RESID 110 (H): CA 55.590 55.590 57.415 -1.825 RESID 110 (H): CB 28.502 28.502 31.961 -3.459 RESID 110 (H): H 8.261 8.261 7.967 0.294 RESID 111 (R): N 122.052 122.052 117.108 4.944 RESID 111 (R): C 174.908 174.908 174.030 0.878 RESID 111 (R): CA 55.233 55.233 54.699 0.534 RESID 111 (R): CB 31.125 31.125 32.447 -1.322 RESID 111 (R): H 8.597 8.597 8.092 0.505 RESID 112 (T): N 120.248 120.248 117.768 2.480 RESID 112 (T): C 176.447 176.447 174.414 2.033 RESID 112 (T): CA 63.723 63.723 63.125 0.598 RESID 112 (T): CB 68.984 68.984 69.255 -0.271 RESID 112 (T): H 8.577 8.577 8.387 0.190 RESID 113 (L): N 130.382 130.382 126.188 4.194 RESID 113 (L): C 174.294 174.294 175.404 -1.110 RESID 113 (L): CA 56.791 56.791 54.900 1.891 RESID 113 (L): CB 41.705 41.705 42.644 -0.939 RESID 113 (L): H 8.515 8.515 8.826 -0.311 RESID 114 (L): N 118.829 118.829 122.411 -3.582 RESID 114 (L): C 175.278 175.278 176.669 -1.391 RESID 114 (L): CA 51.667 51.667 52.584 -0.917 RESID 114 (L): CB 42.454 42.454 44.095 -1.641 RESID 114 (L): H 6.454 6.454 8.168 -1.714 RESID 115 (Y): N 119.059 119.059 121.461 -2.402 RESID 115 (Y): C 177.152 177.152 177.307 -0.155 RESID 115 (Y): CA 62.452 62.452 60.733 1.719 RESID 115 (Y): CB 38.058 38.058 37.961 0.097 RESID 115 (Y): H 8.797 8.797 8.744 0.053 RESID 116 (G): N 115.795 115.795 113.298 2.497 RESID 116 (G): C 178.061 178.061 173.978 4.083 RESID 116 (G): CA 45.100 45.100 45.107 -0.007 RESID 116 (G): H 9.672 9.672 9.126 0.546 RESID 117 (H): N 122.193 122.193 121.642 0.551 RESID 117 (H): C 175.463 175.463 173.817 1.646 RESID 117 (H): CA 56.119 56.119 55.796 0.323 RESID 117 (H): CB 32.293 32.293 30.344 1.949 RESID 117 (H): H 8.113 8.113 7.859 0.254 RESID 118 (A): N 120.893 120.893 126.600 -5.707 RESID 118 (A): C 173.775 173.775 176.105 -2.330 RESID 118 (A): CA 50.378 50.378 51.418 -1.040 RESID 118 (A): CB 21.646 21.646 19.681 1.965 RESID 118 (A): H 9.458 9.458 8.952 0.506 RESID 120 (L): N 119.631 119.631 124.024 -4.393 RESID 120 (L): C 173.367 173.367 174.744 -1.377 RESID 120 (L): CA 56.217 56.217 52.889 3.328 RESID 120 (L): CB 39.519 39.519 44.092 -4.573 RESID 120 (L): H 8.746 8.746 8.258 0.488 RESID 121 (L): N 118.900 118.900 126.968 -8.068 RESID 121 (L): C 171.400 171.400 175.759 -4.359 RESID 121 (L): CA 52.852 52.852 53.703 -0.851 RESID 121 (L): CB 43.452 43.452 42.850 0.602 RESID 121 (L): H 8.590 8.590 8.659 -0.069 RESID 122 (R): N 123.588 123.588 124.920 -1.332 RESID 122 (R): C 176.465 176.465 175.487 0.978 RESID 122 (R): CA 54.403 54.403 53.972 0.431 RESID 122 (R): CB 32.897 32.897 31.648 1.250 RESID 122 (R): H 9.077 9.077 8.781 0.296 RESID 123 (H): N 131.440 131.440 127.563 3.877 RESID 123 (H): C 175.704 175.704 175.371 0.333 RESID 123 (H): CA 56.637 56.637 56.754 -0.117 RESID 123 (H): CB 31.261 31.261 29.856 1.405 RESID 123 (H): H 9.622 9.622 8.463 1.159 RESID 124 (S): N 127.024 127.024 123.574 3.450 RESID 124 (S): C 175.686 175.686 175.674 0.012 RESID 124 (S): CA 62.010 62.010 61.323 0.687 RESID 124 (S): CB 62.912 62.912 62.993 -0.081 RESID 124 (S): H 7.840 7.840 7.807 0.033 RESID 125 (Y): N 119.708 119.708 120.407 -0.699 RESID 125 (Y): C 180.696 180.696 176.901 3.795 RESID 125 (Y): CA 60.903 60.903 60.596 0.307 RESID 125 (Y): CB 38.744 38.744 38.516 0.228 RESID 125 (Y): H 8.746 8.746 7.478 1.268 RESID 126 (S): N 110.333 110.333 114.007 -3.674 RESID 126 (S): C 176.543 176.543 176.141 0.402 RESID 126 (S): CA 59.366 59.366 58.877 0.489 RESID 126 (S): CB 65.282 65.282 64.471 0.811 RESID 126 (S): H 7.004 7.004 8.157 -1.153 RESID 127 (G): N 113.322 113.322 110.874 2.448 RESID 127 (G): C 176.428 176.428 174.274 2.154 RESID 127 (G): CA 46.064 46.064 45.565 0.499 RESID 127 (G): H 8.181 8.181 8.374 -0.193 RESID 128 (M): N 118.598 118.598 119.087 -0.489 RESID 128 (M): C 173.200 173.200 175.146 -1.946 RESID 128 (M): CA 55.429 55.429 56.411 -0.982 RESID 128 (M): CB 35.988 35.988 34.255 1.733 RESID 128 (M): H 7.551 7.551 7.432 0.119 RESID 129 (Y): N 116.715 116.715 114.505 2.210 RESID 129 (Y): C 172.884 172.884 175.810 -2.926 RESID 129 (Y): CA 58.658 58.658 57.189 1.469 RESID 129 (Y): CB 40.914 40.914 41.315 -0.401 RESID 129 (Y): H 8.923 8.923 8.441 0.482 RESID 130 (L): N 123.061 123.061 124.951 -1.890 RESID 130 (L): C 176.677 176.677 176.493 0.184 RESID 130 (L): CA 56.311 56.311 56.255 0.056 RESID 130 (L): CB 42.909 42.909 42.367 0.542 RESID 130 (L): H 8.236 8.236 8.945 -0.709 RESID 131 (C): N 126.618 126.618 127.501 -0.883 RESID 131 (C): C 177.616 177.616 173.133 4.483 RESID 131 (C): CA 57.028 57.028 57.231 -0.203 RESID 131 (C): CB 32.339 32.339 30.573 1.766 RESID 131 (C): H 9.516 9.516 9.456 0.060 RESID 132 (C): N 124.860 124.860 127.142 -2.282 RESID 132 (C): C 172.309 172.309 174.546 -2.237 RESID 132 (C): CA 59.436 59.436 57.435 2.001 RESID 132 (C): CB 27.383 27.383 25.723 1.660 RESID 132 (C): H 8.142 8.142 8.296 -0.154 RESID 133 (L): N 131.382 131.382 127.424 3.958 RESID 133 (L): C 174.035 174.035 177.424 -3.389 RESID 133 (L): CA 54.799 54.799 54.985 -0.186 RESID 133 (L): CB 41.109 41.109 42.625 -1.516 RESID 133 (L): H 9.008 9.008 8.172 0.836 RESID 134 (S): N 112.103 112.103 112.996 -0.893 RESID 134 (S): C 175.519 175.519 174.692 0.827 RESID 134 (S): CA 58.320 58.320 58.344 -0.024 RESID 134 (S): CB 63.979 63.979 62.738 1.241 RESID 134 (S): H 8.229 8.229 8.441 -0.212 RESID 135 (T): N 111.693 111.693 110.798 0.895 RESID 135 (T): C 174.535 174.535 175.084 -0.549 RESID 135 (T): CA 60.703 60.703 59.605 1.099 RESID 135 (T): CB 70.624 70.624 70.691 -0.067 RESID 135 (T): H 7.292 7.292 7.411 -0.119 RESID 136 (S): N 117.260 117.260 120.956 -3.696 RESID 136 (S): C 173.478 173.478 174.760 -1.282 RESID 136 (S): CA 57.537 57.537 61.606 -4.069 RESID 136 (S): CB 64.593 64.593 63.530 1.063 RESID 136 (S): H 8.544 8.544 9.050 -0.506 RESID 137 (R): N 124.804 124.804 115.851 8.953 RESID 137 (R): C 175.000 175.000 174.421 0.579 RESID 137 (R): CA 56.922 56.922 56.748 0.174 RESID 137 (R): CB 30.733 30.733 31.291 -0.558 RESID 137 (R): H 9.231 9.231 7.970 1.261 RESID 138 (S): N 126.225 126.225 115.144 11.081 RESID 138 (S): C 175.871 175.871 173.710 2.161 RESID 138 (S): CA 61.891 61.891 58.063 3.828 RESID 138 (S): CB 62.730 62.730 63.962 -1.232 RESID 138 (S): H 7.891 7.891 7.804 0.087 RESID 140 (T): N 114.799 114.799 111.823 2.976 RESID 140 (T): C 173.756 173.756 173.206 0.550 RESID 140 (T): CA 62.895 62.895 63.781 -0.886 RESID 140 (T): CB 69.332 69.332 69.256 0.076 RESID 140 (T): H 8.168 8.168 7.996 0.172 RESID 141 (D): N 121.772 121.772 124.835 -3.063 RESID 141 (D): C 174.795 174.795 175.476 -0.681 RESID 141 (D): CA 54.001 54.001 54.509 -0.508 RESID 141 (D): CB 40.914 40.914 42.657 -1.743 RESID 141 (D): H 8.049 8.049 8.587 -0.538 RESID 142 (K): N 121.585 121.585 117.887 3.698 RESID 142 (K): C 176.274 176.274 175.057 1.217 RESID 142 (K): CA 57.106 57.106 55.814 1.292 RESID 142 (K): CB 31.369 31.369 33.846 -2.477 RESID 142 (K): H 8.376 8.376 7.772 0.604 RESID 143 (L): N 119.604 119.604 117.991 1.613 RESID 143 (L): C 176.798 176.798 175.801 0.997 RESID 143 (L): CA 55.261 55.261 56.766 -1.505 RESID 143 (L): CB 41.487 41.487 40.740 0.747 RESID 143 (L): H 8.262 8.262 8.438 -0.176 RESID 144 (A): N 123.881 123.881 120.772 3.109 RESID 144 (A): C 176.410 176.410 177.017 -0.607 RESID 144 (A): CA 51.335 51.335 51.076 0.259 RESID 144 (A): CB 20.924 20.924 20.095 0.829 RESID 144 (A): H 7.614 7.614 7.829 -0.215 RESID 145 (F): N 120.083 120.083 119.179 0.904 RESID 145 (F): C 176.948 176.948 175.519 1.429 RESID 145 (F): CA 55.872 55.872 56.709 -0.837 RESID 145 (F): CB 42.468 42.468 41.263 1.205 RESID 145 (F): H 8.647 8.647 8.694 -0.047 RESID 146 (D): N 119.893 119.893 120.324 -0.431 RESID 146 (D): C 175.519 175.519 174.447 1.072 RESID 146 (D): CA 54.679 54.679 54.727 -0.048 RESID 146 (D): CB 42.169 42.169 42.888 -0.719 RESID 146 (D): H 8.692 8.692 8.976 -0.284 RESID 147 (V): N 118.800 118.800 122.083 -3.283 RESID 147 (V): C 174.053 174.053 175.581 -1.528 RESID 147 (V): CA 60.671 60.671 61.396 -0.725 RESID 147 (V): CB 35.326 35.326 32.927 2.399 RESID 147 (V): H 8.224 8.224 8.466 -0.242 RESID 148 (G): N 113.226 113.226 114.756 -1.530 RESID 148 (G): C 175.141 175.141 172.335 2.806 RESID 148 (G): CA 45.384 45.384 43.823 1.561 RESID 148 (G): H 8.594 8.594 8.773 -0.179 RESID 149 (L): N 120.880 120.880 119.269 1.611 RESID 149 (L): C 170.973 170.973 175.496 -4.523 RESID 149 (L): CA 53.299 53.299 53.607 -0.308 RESID 149 (L): CB 43.938 43.938 45.916 -1.978 RESID 149 (L): H 8.303 8.303 8.114 0.189 RESID 150 (Q): N 118.978 118.978 119.234 -0.256 RESID 150 (Q): C 177.133 177.133 175.841 1.292 RESID 150 (Q): CA 54.723 54.723 55.086 -0.363 RESID 150 (Q): CB 32.690 32.690 32.504 0.186 RESID 150 (Q): H 9.115 9.115 8.561 0.554 RESID 151 (E): N 121.344 121.344 123.593 -2.249 RESID 151 (E): C 175.333 175.333 175.976 -0.643 RESID 151 (E): CA 59.140 59.140 58.353 0.787 RESID 151 (E): CB 30.735 30.735 29.974 0.760 RESID 151 (E): H 9.142 9.142 8.758 0.384 RESID 152 (D): N 117.494 117.494 118.660 -1.166 RESID 152 (D): C 176.391 176.391 176.127 0.264 RESID 152 (D): CA 54.139 54.139 54.399 -0.260 RESID 152 (D): CB 41.920 41.920 41.631 0.289 RESID 152 (D): H 8.023 8.023 8.081 -0.058 RESID 153 (T): N 111.969 111.969 108.933 3.036 RESID 153 (T): C 175.964 175.964 174.615 1.349 RESID 153 (T): CA 61.894 61.894 62.246 -0.352 RESID 153 (T): CB 68.903 68.903 69.372 -0.469 RESID 153 (T): H 7.985 7.985 8.060 -0.075 RESID 154 (T): N 113.978 113.978 113.794 0.184 RESID 154 (T): C 175.000 175.000 174.951 0.049 RESID 154 (T): CA 62.359 62.359 63.512 -1.153 RESID 154 (T): CB 69.210 69.210 68.642 0.568 RESID 154 (T): H 7.790 7.790 7.586 0.204 RESID 155 (G): N 108.411 108.411 114.051 -5.640 RESID 155 (G): C 174.702 174.702 172.771 1.931 RESID 155 (G): CA 44.737 44.737 44.750 -0.013 RESID 155 (G): H 7.639 7.639 7.937 -0.298 RESID 156 (E): N 118.666 118.666 120.667 -2.001 RESID 156 (E): C 173.571 173.571 177.790 -4.219 RESID 156 (E): CA 59.352 59.352 56.934 2.418 RESID 156 (E): CB 31.248 31.248 30.607 0.641 RESID 156 (E): H 8.606 8.606 8.695 -0.089 RESID 157 (A): N 118.664 118.664 123.654 -4.990 RESID 157 (A): C 177.727 177.727 178.368 -0.641 RESID 157 (A): CA 55.063 55.063 54.803 0.260 RESID 157 (A): CB 18.856 18.856 18.087 0.769 RESID 157 (A): H 8.159 8.159 8.532 -0.373 RESID 158 (C): N 114.681 114.681 114.881 -0.200 RESID 158 (C): C 179.972 179.972 173.593 6.379 RESID 158 (C): CA 57.585 57.585 59.081 -1.496 RESID 158 (C): CB 27.977 27.977 26.676 1.301 RESID 158 (C): H 7.973 7.973 8.264 -0.291 RESID 165 (A): N 122.416 122.416 128.271 -5.855 RESID 165 (A): C 176.743 176.743 177.593 -0.850 RESID 165 (A): CA 52.390 52.390 53.635 -1.245 RESID 165 (A): CB 20.486 20.486 19.362 1.124 RESID 165 (A): H 8.190 8.190 8.669 -0.479 RESID 166 (S): N 111.681 111.681 113.722 -2.041 RESID 166 (S): C 176.876 176.876 174.095 2.781 RESID 166 (S): CA 56.863 56.863 57.020 -0.157 RESID 166 (S): CB 65.738 65.738 64.973 0.765 RESID 166 (S): H 7.690 7.690 7.739 -0.049 RESID 167 (K): N 121.655 121.655 115.850 5.805 RESID 167 (K): C 175.241 175.241 176.622 -1.381 RESID 167 (K): CA 55.297 55.297 57.086 -1.789 RESID 167 (K): CB 31.364 31.364 31.894 -0.530 RESID 167 (K): H 8.230 8.230 8.608 -0.378 RESID 168 (Q): N 117.832 117.832 118.024 -0.192 RESID 168 (Q): C 176.836 176.836 176.451 0.385 RESID 168 (Q): CA 57.366 57.366 56.521 0.845 RESID 168 (Q): CB 28.979 28.979 29.416 -0.437 RESID 168 (Q): H 8.134 8.134 7.553 0.581 RESID 169 (R): N 117.052 117.052 119.098 -2.046 RESID 169 (R): C 175.946 175.946 175.299 0.647 RESID 169 (R): CA 52.885 52.885 54.474 -1.589 RESID 169 (R): CB 32.795 32.795 30.859 1.936 RESID 169 (R): H 7.209 7.209 7.909 -0.700 RESID 170 (S): N 114.335 114.335 114.048 0.287 RESID 170 (S): C 174.387 174.387 173.381 1.006 RESID 170 (S): CA 56.976 56.976 55.987 0.989 RESID 170 (S): CB 66.348 66.348 65.305 1.043 RESID 170 (S): H 8.279 8.279 8.467 -0.188 RESID 171 (E): N 121.428 121.428 120.853 0.575 RESID 171 (E): C 173.293 173.293 177.331 -4.038 RESID 171 (E): CA 58.658 58.658 56.833 1.825 RESID 171 (E): CB 28.693 28.693 28.724 -0.031 RESID 171 (E): H 8.540 8.540 8.614 -0.074 RESID 172 (G): N 113.162 113.162 114.220 -1.058 RESID 172 (G): C 177.504 177.504 174.414 3.090 RESID 172 (G): CA 45.452 45.452 45.113 0.339 RESID 172 (G): H 8.676 8.676 9.115 -0.439 RESID 173 (E): N 119.545 119.545 121.261 -1.716 RESID 173 (E): C 173.311 173.311 176.091 -2.780 RESID 173 (E): CA 55.689 55.689 56.341 -0.652 RESID 173 (E): CB 31.204 31.204 30.874 0.330 RESID 173 (E): H 7.805 7.805 7.778 0.027 RESID 174 (K): N 120.834 120.834 121.566 -0.732 RESID 174 (K): C 175.352 175.352 176.643 -1.291 RESID 174 (K): CA 57.207 57.207 56.766 0.442 RESID 174 (K): CB 34.185 34.185 32.766 1.419 RESID 174 (K): H 8.215 8.215 8.439 -0.224 RESID 175 (V): N 122.529 122.529 123.885 -1.356 RESID 175 (V): C 176.595 176.595 175.788 0.807 RESID 175 (V): CA 63.046 63.046 61.453 1.593 RESID 175 (V): CB 31.265 31.265 31.448 -0.183 RESID 175 (V): H 7.914 7.914 8.623 -0.709 RESID 176 (R): N 127.622 127.622 127.149 0.473 RESID 176 (R): C 175.742 175.742 176.691 -0.949 RESID 176 (R): CA 55.767 55.767 53.324 2.443 RESID 176 (R): CB 30.480 30.480 31.793 -1.313 RESID 176 (R): H 7.570 7.570 8.928 -1.358 RESID 177 (V): N 122.521 122.521 121.601 0.920 RESID 177 (V): C 177.523 177.523 177.403 0.120 RESID 177 (V): CA 65.322 65.322 64.213 1.109 RESID 177 (V): CB 31.431 31.431 31.111 0.320 RESID 177 (V): H 8.276 8.276 7.988 0.288 RESID 179 (D): N 122.577 122.577 124.166 -1.589 RESID 179 (D): C 174.554 174.554 175.654 -1.100 RESID 179 (D): CA 54.687 54.687 54.828 -0.141 RESID 179 (D): CB 40.417 40.417 41.421 -1.004 RESID 179 (D): H 7.848 7.848 7.922 -0.074 RESID 180 (D): N 121.916 121.916 124.523 -2.607 RESID 180 (D): C 174.610 174.610 176.058 -1.448 RESID 180 (D): CA 54.379 54.379 55.420 -1.041 RESID 180 (D): CB 42.178 42.178 40.925 1.253 RESID 180 (D): H 8.521 8.521 8.581 -0.060 RESID 181 (L): N 121.499 121.499 123.273 -1.774 RESID 181 (L): C 175.166 175.166 176.750 -1.584 RESID 181 (L): CA 54.379 54.379 53.651 0.728 RESID 181 (L): CB 45.395 45.395 44.552 0.843 RESID 181 (L): H 9.782 9.782 9.085 0.697 RESID 185 (S): N 122.939 122.939 123.483 -0.544 RESID 185 (S): C 175.871 175.871 175.588 0.283 RESID 185 (S): CA 57.514 57.514 59.372 -1.858 RESID 185 (S): CB 62.772 62.772 63.111 -0.339 RESID 185 (S): H 9.183 9.183 9.011 0.172 RESID 186 (V): N 131.799 131.799 127.102 4.697 RESID 186 (V): C 177.226 177.226 177.114 0.112 RESID 186 (V): CA 65.883 65.883 65.243 0.640 RESID 186 (V): CB 31.190 31.190 31.139 0.051 RESID 186 (V): H 8.285 8.285 8.354 -0.069 RESID 187 (S): N 110.228 110.228 113.713 -3.485 RESID 187 (S): C 177.077 177.077 174.808 2.269 RESID 187 (S): CA 60.200 60.200 60.121 0.079 RESID 187 (S): CB 62.264 62.264 63.457 -1.193 RESID 187 (S): H 7.000 7.000 7.751 -0.751 RESID 188 (S): N 115.022 115.022 114.447 0.575 RESID 188 (S): C 176.632 176.632 173.343 3.289 RESID 188 (S): CA 58.889 58.889 58.157 0.732 RESID 188 (S): CB 66.818 66.818 64.081 2.737 RESID 188 (S): H 7.886 7.886 7.819 0.067 RESID 189 (E): N 118.477 118.477 119.011 -0.534 RESID 189 (E): C 175.000 175.000 174.488 0.512 RESID 189 (E): CA 58.562 58.562 57.830 0.732 RESID 189 (E): CB 27.420 27.420 27.648 -0.229 RESID 189 (E): H 7.929 7.929 8.272 -0.343 RESID 190 (R): N 116.828 116.828 116.943 -0.115 RESID 190 (R): C 173.868 173.868 175.973 -2.105 RESID 190 (R): CA 54.238 54.238 54.508 -0.270 RESID 190 (R): CB 32.141 32.141 32.998 -0.857 RESID 190 (R): H 6.723 6.723 7.267 -0.544 RESID 191 (Y): N 118.733 118.733 121.396 -2.663 RESID 191 (Y): C 174.368 174.368 177.323 -2.955 RESID 191 (Y): CA 57.405 57.405 58.715 -1.310 RESID 191 (Y): CB 39.444 39.444 39.440 0.004 RESID 191 (Y): H 8.912 8.912 8.968 -0.056 RESID 192 (L): N 123.460 123.460 124.651 -1.191 RESID 192 (L): C 176.753 176.753 176.104 0.649 RESID 192 (L): CA 57.061 57.061 54.224 2.837 RESID 192 (L): CB 41.351 41.351 40.601 0.750 RESID 192 (L): H 8.836 8.836 8.884 -0.048 RESID 193 (H): N 134.195 134.195 125.299 8.896 RESID 193 (H): C 178.766 178.766 174.423 4.343 RESID 193 (H): CA 56.349 56.349 56.030 0.319 RESID 193 (H): CB 31.613 31.613 31.854 -0.241 RESID 193 (H): H 10.227 10.227 8.914 1.313 RESID 194 (L): N 128.500 128.500 127.181 1.319 RESID 194 (L): C 170.268 170.268 175.436 -5.168 RESID 194 (L): CA 54.139 54.139 53.717 0.422 RESID 194 (L): CB 44.036 44.036 43.794 0.242 RESID 194 (L): H 7.784 7.784 7.757 0.027 RESID 195 (S): N 122.195 122.195 122.500 -0.305 RESID 195 (S): C 174.740 174.740 173.341 1.399 RESID 195 (S): CA 56.814 56.814 56.877 -0.063 RESID 195 (S): CB 66.260 66.260 66.158 0.102 RESID 195 (S): H 9.042 9.042 9.065 -0.023 RESID 196 (Y): N 124.809 124.809 126.203 -1.394 RESID 196 (Y): C 172.439 172.439 175.373 -2.934 RESID 196 (Y): CA 57.019 57.019 56.940 0.079 RESID 196 (Y): CB 39.817 39.817 38.692 1.125 RESID 196 (Y): H 8.657 8.657 8.906 -0.249 RESID 197 (G): N 114.111 114.111 114.762 -0.651 RESID 197 (G): C 176.113 176.113 174.032 2.081 RESID 197 (G): CA 45.492 45.492 44.374 1.118 RESID 197 (G): H 8.030 8.030 8.205 -0.175 RESID 200 (S): N 113.158 113.158 115.754 -2.596 RESID 200 (S): C 172.661 172.661 171.782 0.879 RESID 200 (S): CA 56.890 56.890 56.772 0.118 RESID 200 (S): CB 65.522 65.522 66.028 -0.506 RESID 200 (S): H 6.893 6.893 7.484 -0.591 RESID 201 (W): N 122.521 122.521 120.230 2.291 RESID 201 (W): C 171.813 171.813 175.988 -4.175 RESID 201 (W): CA 56.990 56.990 56.272 0.718 RESID 201 (W): CB 31.501 31.501 31.917 -0.416 RESID 201 (W): H 8.243 8.243 8.228 0.015 RESID 202 (H): N 121.171 121.171 118.987 2.184 RESID 202 (H): C 173.805 173.805 173.652 0.153 RESID 202 (H): CA 55.169 55.169 54.803 0.365 RESID 202 (H): CB 32.254 32.254 34.274 -2.020 RESID 202 (H): H 9.383 9.383 9.408 -0.025 RESID 203 (V): N 119.943 119.943 120.966 -1.023 RESID 203 (V): C 172.439 172.439 174.238 -1.799 RESID 203 (V): CA 58.683 58.683 60.045 -1.362 RESID 203 (V): CB 33.957 33.957 34.925 -0.968 RESID 203 (V): H 8.649 8.649 8.848 -0.199 RESID 204 (D): N 127.907 127.907 127.385 0.522 RESID 204 (D): C 173.162 173.162 173.875 -0.713 RESID 204 (D): CA 53.545 53.545 52.659 0.886 RESID 204 (D): CB 42.169 42.169 44.575 -2.406 RESID 204 (D): H 9.822 9.822 9.049 0.773 RESID 205 (A): N 121.047 121.047 121.120 -0.073 RESID 205 (A): C 172.754 172.754 176.250 -3.496 RESID 205 (A): CA 50.147 50.147 50.558 -0.411 RESID 205 (A): CB 19.642 19.642 19.495 0.147 RESID 205 (A): H 9.176 9.176 8.429 0.747 RESID 206 (A): N 127.318 127.318 126.284 1.034 RESID 206 (A): C 176.465 176.465 175.887 0.578 RESID 206 (A): CA 50.609 50.609 50.421 0.188 RESID 206 (A): CB 23.819 23.819 21.787 2.032 RESID 206 (A): H 9.088 9.088 8.045 1.043 RESID 207 (F): N 117.878 117.878 117.087 0.791 RESID 207 (F): C 176.576 176.576 175.709 0.867 RESID 207 (F): CA 59.714 59.714 58.748 0.966 RESID 207 (F): CB 38.239 38.239 38.863 -0.624 RESID 207 (F): H 8.953 8.953 8.486 0.467 RESID 208 (Q): N 117.531 117.531 117.248 0.283 RESID 208 (Q): C 175.166 175.166 175.265 -0.099 RESID 208 (Q): CA 55.096 55.096 54.066 1.030 RESID 208 (Q): CB 30.437 30.437 30.840 -0.403 RESID 208 (Q): H 6.613 6.613 7.745 -1.132 RESID 209 (Q): N 117.318 117.318 122.004 -4.686 RESID 209 (Q): C 173.162 173.162 175.607 -2.445 RESID 209 (Q): CA 56.217 56.217 56.518 -0.301 RESID 209 (Q): CB 29.912 29.912 29.501 0.411 RESID 209 (Q): H 8.108 8.108 8.326 -0.218 RESID 210 (T): N 116.616 116.616 114.412 2.204 RESID 210 (T): C 176.150 176.150 172.799 3.351 RESID 210 (T): CA 62.848 62.848 61.821 1.027 RESID 210 (T): CB 73.244 73.244 70.559 2.685 RESID 210 (T): H 6.641 6.641 8.289 -1.648 RESID 211 (L): N 126.776 126.776 126.871 -0.095 RESID 211 (L): C 171.418 171.418 175.577 -4.159 RESID 211 (L): CA 55.012 55.012 54.790 0.222 RESID 211 (L): CB 41.627 41.627 42.130 -0.503 RESID 211 (L): H 8.418 8.418 8.469 -0.051 RESID 212 (W): N 124.678 124.678 124.622 0.056 RESID 212 (W): C 175.742 175.742 175.990 -0.248 RESID 212 (W): CA 56.052 56.052 55.553 0.499 RESID 212 (W): CB 31.169 31.169 32.827 -1.658 RESID 212 (W): H 9.462 9.462 9.134 0.328 RESID 213 (S): N 118.197 118.197 117.720 0.477 RESID 213 (S): C 175.575 175.575 173.753 1.822 RESID 213 (S): CA 57.141 57.141 56.229 0.912 RESID 213 (S): CB 64.800 64.800 63.314 1.486 RESID 213 (S): H 9.642 9.642 9.308 0.334 RESID 214 (V): N 125.581 125.581 129.915 -4.334 RESID 214 (V): C 174.183 174.183 174.875 -0.692 RESID 214 (V): CA 61.398 61.398 61.582 -0.184 RESID 214 (V): CB 32.502 32.502 30.696 1.806 RESID 214 (V): H 8.433 8.433 8.492 -0.059 RESID 215 (A): N 130.074 130.074 131.840 -1.766 RESID 215 (A): C 174.647 174.647 174.300 0.347 RESID 215 (A): CA 49.058 49.058 48.654 0.404 RESID 215 (A): CB 20.299 20.299 20.661 -0.362 RESID 215 (A): H 8.572 8.572 8.350 0.222 N HA C CA CB H RESID 14 (L): -1.136 ----- -0.381 0.078 1.905 -0.615 RESID 15 (R): -1.229 ----- -1.650 1.226 1.628 0.447 RESID 16 (T): -1.607 ----- 0.466 0.210 -0.263 0.224 RESID 17 (D): -3.020 ----- 0.413 0.718 -0.514 0.230 RESID 18 (D): 1.154 ----- 0.053 1.435 -0.571 0.391 RESID 19 (E): -1.716 ----- -1.217 -1.427 0.199 -0.358 RESID 20 (V): -3.181 ----- 3.059 -0.106 0.377 0.604 RESID 21 (V): -0.294 ----- -0.238 0.912 -0.330 -0.345 RESID 22 (L): 0.239 ----- -1.179 1.299 0.548 1.115 RESID 23 (Q): -2.415 ----- 0.197 -0.254 0.311 0.443 RESID 24 (C): 1.402 ----- 0.622 -1.499 -0.536 -0.088 RESID 25 (T): -4.211 ----- -1.277 -1.114 1.117 -0.145 RESID 26 (A): -1.829 ----- -2.440 0.470 1.500 -0.025 RESID 27 (T): -2.253 ----- -0.706 0.033 -0.975 -0.150 RESID 28 (I): 0.655 ----- -0.715 -0.984 -0.678 -0.416 RESID 29 (H): 2.175 ----- 0.985 0.151 0.299 0.551 RESID 31 (E): 2.271 ----- 1.303 0.309 -1.548 0.382 RESID 32 (Q): -0.344 ----- 0.782 0.077 -1.661 0.018 RESID 33 (Q): 2.965 ----- 2.192 -0.198 -0.487 0.023 RESID 34 (K): 3.834 ----- -1.067 0.597 -2.683 0.099 RESID 35 (L): 3.640 ----- -0.504 0.557 -0.981 0.360 RESID 36 (C): -0.350 ----- 0.772 1.796 1.294 0.065 RESID 37 (L): 3.667 ----- -1.234 1.024 0.710 -0.117 RESID 38 (A): -1.327 ----- -0.643 1.124 2.113 0.310 RESID 39 (A): -3.373 ----- -0.086 -0.192 -0.711 -0.942 RESID 40 (E): 1.849 ----- 0.188 1.273 -0.806 -0.343 RESID 41 (G): 0.926 ----- 3.226 0.822 ----- -0.423 RESID 43 (G): -3.745 ----- 2.020 -0.380 ----- 0.503 RESID 44 (N): -5.286 ----- -1.512 1.639 0.596 -0.643 RESID 45 (R): 3.692 ----- -0.683 -1.251 4.097 0.207 RESID 46 (L): 5.826 ----- -0.477 -0.114 -0.261 0.638 RESID 47 (C): -0.990 ----- 1.722 -2.956 3.986 0.525 RESID 48 (F): -4.042 ----- -2.675 1.506 2.995 0.041 RESID 49 (L): 3.128 ----- 0.073 -0.511 -2.591 0.299 RESID 50 (E): 0.983 ----- 2.317 2.551 -3.386 0.095 RESID 51 (S): -1.616 ----- 1.842 0.468 -0.270 -0.305 RESID 52 (T): 1.302 ----- 0.916 2.123 -1.024 0.012 RESID 65 (C): -2.272 ----- 2.715 0.577 3.802 -0.052 RESID 66 (T): -4.570 ----- 6.954 0.379 -0.231 -0.346 RESID 67 (F): 0.370 ----- 0.280 -0.327 -1.068 0.225 RESID 68 (V): 2.226 ----- -1.868 0.260 0.215 1.321 RESID 69 (L): -1.805 ----- -0.763 -1.541 0.315 -0.516 RESID 70 (E): 7.652 ----- -2.125 0.586 1.401 0.267 RESID 71 (Q): -7.003 ----- 0.919 -0.665 0.863 -0.330 RESID 72 (S): -0.316 ----- 0.441 -0.098 1.110 -0.293 RESID 73 (L): 3.078 ----- -1.998 0.028 0.971 0.750 RESID 74 (S): 1.376 ----- 1.481 0.212 0.495 0.074 RESID 75 (V): -4.830 ----- -2.747 0.179 -0.530 0.195 RESID 76 (R): -1.264 ----- 0.121 -0.858 -0.395 0.443 RESID 77 (A): 2.594 ----- -1.484 0.123 0.114 -0.445 RESID 78 (L): 1.076 ----- 2.208 0.553 -0.760 0.101 RESID 79 (Q): -0.414 ----- -0.601 0.000 -1.102 0.135 RESID 80 (E): -0.450 ----- 0.891 0.137 -0.351 -0.079 RESID 81 (M): 2.252 ----- -0.354 0.341 -0.314 -0.179 RESID 82 (L): 1.277 ----- 0.767 0.616 -0.856 0.585 RESID 83 (A): 0.201 ----- -0.446 -0.472 -0.171 -0.305 RESID 84 (N): -0.187 ----- 1.662 -1.284 0.720 -0.260 RESID 85 (T): 3.291 ----- -0.065 -0.421 1.348 0.406 RESID 86 (V): 2.058 ----- -1.573 -1.024 0.698 0.333 RESID 87 (E): 4.856 ----- 1.094 2.696 -1.059 0.882 RESID 88 (K): 0.862 ----- 1.123 -0.555 0.453 -0.066 RESID 89 (S): -2.559 ----- 3.488 1.067 -1.193 -0.037 RESID 90 (E): -0.809 ----- -0.658 -0.250 -0.942 0.192 RESID 91 (G): -5.034 ----- 3.265 0.669 ----- -0.234 RESID 92 (Q): 1.181 ----- -1.918 -1.715 0.377 -0.390 RESID 93 (V): 8.023 ----- 0.441 2.842 0.258 0.862 RESID 94 (D): 6.273 ----- -0.735 -0.845 1.381 0.081 RESID 95 (V): 7.940 ----- -0.165 2.441 -0.133 0.411 RESID 96 (E): -1.397 ----- -0.216 0.313 -1.023 -0.262 RESID 97 (K): 3.189 ----- 0.774 1.349 -0.645 -0.102 RESID 98 (W): -1.161 ----- 1.021 -0.032 -0.059 -0.242 RESID 99 (K): -1.271 ----- -1.017 0.638 0.565 -0.094 RESID 100 (F): 0.055 ----- 1.999 -0.525 -0.516 0.253 RESID 101 (M): 1.997 ----- 0.341 0.575 0.134 0.131 RESID 102 (M): 1.586 ----- 1.106 0.801 1.158 0.212 RESID 103 (K): 1.209 ----- -0.785 -1.304 -0.300 0.090 RESID 104 (T): -0.611 ----- 3.091 -2.056 0.682 -0.049 RESID 105 (A): 2.081 ----- -3.273 -0.554 0.422 0.204 RESID 106 (Q): -0.870 ----- 0.376 -0.825 0.241 0.109 RESID 107 (G): 0.902 ----- 1.897 0.055 ----- -0.122 RESID 108 (G): 0.406 ----- -1.008 -0.804 ----- 0.287 RESID 109 (G): -0.247 ----- -0.441 -1.661 ----- -0.442 RESID 110 (H): -2.877 ----- -1.437 -1.825 -3.459 0.294 RESID 111 (R): 4.944 ----- 0.878 0.534 -1.322 0.505 RESID 112 (T): 2.480 ----- 2.033 0.598 -0.271 0.190 RESID 113 (L): 4.194 ----- -1.110 1.891 -0.939 -0.311 RESID 114 (L): -3.582 ----- -1.391 -0.917 -1.641 -1.714 RESID 115 (Y): -2.402 ----- -0.155 1.719 0.097 0.053 RESID 116 (G): 2.497 ----- 4.083 -0.007 ----- 0.546 RESID 117 (H): 0.551 ----- 1.646 0.323 1.949 0.254 RESID 118 (A): -5.707 ----- -2.330 -1.040 1.965 0.506 RESID 120 (L): -4.393 ----- -1.377 3.328 -4.573 0.488 RESID 121 (L): -8.068 ----- -4.359 -0.851 0.602 -0.069 RESID 122 (R): -1.332 ----- 0.978 0.431 1.250 0.296 RESID 123 (H): 3.877 ----- 0.333 -0.117 1.405 1.159 RESID 124 (S): 3.450 ----- 0.012 0.687 -0.081 0.033 RESID 125 (Y): -0.699 ----- 3.795 0.307 0.228 1.268 RESID 126 (S): -3.674 ----- 0.402 0.489 0.811 -1.153 RESID 127 (G): 2.448 ----- 2.154 0.499 ----- -0.193 RESID 128 (M): -0.489 ----- -1.946 -0.982 1.733 0.119 RESID 129 (Y): 2.210 ----- -2.926 1.469 -0.401 0.482 RESID 130 (L): -1.890 ----- 0.184 0.056 0.542 -0.709 RESID 131 (C): -0.883 ----- 4.483 -0.203 1.766 0.060 RESID 132 (C): -2.282 ----- -2.237 2.001 1.660 -0.154 RESID 133 (L): 3.958 ----- -3.389 -0.186 -1.516 0.836 RESID 134 (S): -0.893 ----- 0.827 -0.024 1.241 -0.212 RESID 135 (T): 0.895 ----- -0.549 1.099 -0.067 -0.119 RESID 136 (S): -3.696 ----- -1.282 -4.069 1.063 -0.506 RESID 137 (R): 8.953 ----- 0.579 0.174 -0.558 1.261 RESID 138 (S): 11.081 ----- 2.161 3.828 -1.232 0.087 RESID 140 (T): 2.976 ----- 0.550 -0.886 0.076 0.172 RESID 141 (D): -3.063 ----- -0.681 -0.508 -1.743 -0.538 RESID 142 (K): 3.698 ----- 1.217 1.292 -2.477 0.604 RESID 143 (L): 1.613 ----- 0.997 -1.505 0.747 -0.176 RESID 144 (A): 3.109 ----- -0.607 0.259 0.829 -0.215 RESID 145 (F): 0.904 ----- 1.429 -0.837 1.205 -0.047 RESID 146 (D): -0.431 ----- 1.072 -0.048 -0.719 -0.284 RESID 147 (V): -3.283 ----- -1.528 -0.725 2.399 -0.242 RESID 148 (G): -1.530 ----- 2.806 1.561 ----- -0.179 RESID 149 (L): 1.611 ----- -4.523 -0.308 -1.978 0.189 RESID 150 (Q): -0.256 ----- 1.292 -0.363 0.186 0.554 RESID 151 (E): -2.249 ----- -0.643 0.787 0.760 0.384 RESID 152 (D): -1.166 ----- 0.264 -0.260 0.289 -0.058 RESID 153 (T): 3.036 ----- 1.349 -0.352 -0.469 -0.075 RESID 154 (T): 0.184 ----- 0.049 -1.153 0.568 0.204 RESID 155 (G): -5.640 ----- 1.931 -0.013 ----- -0.298 RESID 156 (E): -2.001 ----- -4.219 2.418 0.641 -0.089 RESID 157 (A): -4.990 ----- -0.641 0.260 0.769 -0.373 RESID 158 (C): -0.200 ----- 6.379 -1.496 1.301 -0.291 RESID 165 (A): -5.855 ----- -0.850 -1.245 1.124 -0.479 RESID 166 (S): -2.041 ----- 2.781 -0.157 0.765 -0.049 RESID 167 (K): 5.805 ----- -1.381 -1.789 -0.530 -0.378 RESID 168 (Q): -0.192 ----- 0.385 0.845 -0.437 0.581 RESID 169 (R): -2.046 ----- 0.647 -1.589 1.936 -0.700 RESID 170 (S): 0.287 ----- 1.006 0.989 1.043 -0.188 RESID 171 (E): 0.575 ----- -4.038 1.825 -0.031 -0.074 RESID 172 (G): -1.058 ----- 3.090 0.339 ----- -0.439 RESID 173 (E): -1.716 ----- -2.780 -0.652 0.330 0.027 RESID 174 (K): -0.732 ----- -1.291 0.442 1.419 -0.224 RESID 175 (V): -1.356 ----- 0.807 1.593 -0.183 -0.709 RESID 176 (R): 0.473 ----- -0.949 2.443 -1.313 -1.358 RESID 177 (V): 0.920 ----- 0.120 1.109 0.320 0.288 RESID 179 (D): -1.589 ----- -1.100 -0.141 -1.004 -0.074 RESID 180 (D): -2.607 ----- -1.448 -1.041 1.253 -0.060 RESID 181 (L): -1.774 ----- -1.584 0.728 0.843 0.697 RESID 185 (S): -0.544 ----- 0.283 -1.858 -0.339 0.172 RESID 186 (V): 4.697 ----- 0.112 0.640 0.051 -0.069 RESID 187 (S): -3.485 ----- 2.269 0.079 -1.193 -0.751 RESID 188 (S): 0.575 ----- 3.289 0.732 2.737 0.067 RESID 189 (E): -0.534 ----- 0.512 0.732 -0.229 -0.343 RESID 190 (R): -0.115 ----- -2.105 -0.270 -0.857 -0.544 RESID 191 (Y): -2.663 ----- -2.955 -1.310 0.004 -0.056 RESID 192 (L): -1.191 ----- 0.649 2.837 0.750 -0.048 RESID 193 (H): 8.896 ----- 4.343 0.319 -0.241 1.313 RESID 194 (L): 1.319 ----- -5.168 0.422 0.242 0.027 RESID 195 (S): -0.305 ----- 1.399 -0.063 0.102 -0.023 RESID 196 (Y): -1.394 ----- -2.934 0.079 1.125 -0.249 RESID 197 (G): -0.651 ----- 2.081 1.118 ----- -0.175 RESID 200 (S): -2.596 ----- 0.879 0.118 -0.506 -0.591 RESID 201 (W): 2.291 ----- -4.175 0.718 -0.416 0.015 RESID 202 (H): 2.184 ----- 0.153 0.365 -2.020 -0.025 RESID 203 (V): -1.023 ----- -1.799 -1.362 -0.968 -0.199 RESID 204 (D): 0.522 ----- -0.713 0.886 -2.406 0.773 RESID 205 (A): -0.073 ----- -3.496 -0.411 0.147 0.747 RESID 206 (A): 1.034 ----- 0.578 0.188 2.032 1.043 RESID 207 (F): 0.791 ----- 0.867 0.966 -0.624 0.467 RESID 208 (Q): 0.283 ----- -0.099 1.030 -0.403 -1.132 RESID 209 (Q): -4.686 ----- -2.445 -0.301 0.411 -0.218 RESID 210 (T): 2.204 ----- 3.351 1.027 2.685 -1.648 RESID 211 (L): -0.095 ----- -4.159 0.222 -0.503 -0.051 RESID 212 (W): 0.056 ----- -0.248 0.499 -1.658 0.328 RESID 213 (S): 0.477 ----- 1.822 0.912 1.486 0.334 RESID 214 (V): -4.334 ----- -0.692 -0.184 1.806 -0.059 RESID 215 (A): -1.766 ----- 0.347 0.404 -0.362 0.222 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 175 Average Difference: -0.088 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.983 ppm Count: 175 Average Difference: -0.054 +/- 1.988 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 175 Average Difference: -0.179 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 163 Average Difference: -0.111 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 175 Average Difference: -0.029 +/- 0.489 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.370 0.631 RESID 13 (F): C 174.608 174.608 175.815 -1.207 RESID 13 (F): CA 56.445 56.445 55.869 0.576 RESID 13 (F): CB 41.650 41.650 41.852 -0.202 RESID 13 (F): H 8.209 8.209 8.345 -0.136 RESID 14 (L): N 122.475 122.475 123.729 -1.254 RESID 14 (L): C 175.630 175.630 175.975 -0.345 RESID 14 (L): CA 55.024 55.024 55.043 -0.019 RESID 14 (L): CB 43.987 43.987 41.849 2.138 RESID 14 (L): H 8.264 8.264 8.929 -0.665 RESID 15 (R): N 121.510 121.510 122.986 -1.476 RESID 15 (R): C 175.630 175.630 177.201 -1.571 RESID 15 (R): CA 54.007 54.007 52.799 1.208 RESID 15 (R): CB 34.536 34.536 32.654 1.882 RESID 15 (R): H 8.653 8.653 8.189 0.464 RESID 16 (T): N 110.840 110.840 112.644 -1.804 RESID 16 (T): C 175.946 175.946 175.044 0.902 RESID 16 (T): CA 62.950 62.950 62.825 0.125 RESID 16 (T): CB 69.276 69.276 69.602 -0.326 RESID 16 (T): H 8.815 8.815 8.444 0.371 RESID 17 (D): N 114.036 114.036 116.490 -2.454 RESID 17 (D): C 175.686 175.686 175.192 0.494 RESID 17 (D): CA 57.735 57.735 56.722 1.013 RESID 17 (D): CB 39.928 39.928 40.318 -0.390 RESID 17 (D): H 9.241 9.241 8.910 0.331 RESID 18 (D): N 122.062 122.062 121.425 0.637 RESID 18 (D): C 175.946 175.946 175.646 0.300 RESID 18 (D): CA 56.214 56.214 54.823 1.391 RESID 18 (D): CB 40.985 40.985 41.404 -0.419 RESID 18 (D): H 8.035 8.035 7.606 0.429 RESID 19 (E): N 122.006 122.006 124.650 -2.644 RESID 19 (E): C 175.055 175.055 176.033 -0.978 RESID 19 (E): CA 55.262 55.262 56.591 -1.329 RESID 19 (E): CB 30.712 30.712 30.341 0.371 RESID 19 (E): H 8.274 8.274 8.672 -0.398 RESID 20 (V): N 118.214 118.214 121.501 -3.287 RESID 20 (V): C 176.855 176.855 173.677 3.178 RESID 20 (V): CA 59.054 59.054 58.908 0.146 RESID 20 (V): CB 36.780 36.780 36.292 0.488 RESID 20 (V): H 9.779 9.779 9.205 0.574 RESID 21 (V): N 115.443 115.443 115.165 0.278 RESID 21 (V): C 173.830 173.830 174.021 -0.191 RESID 21 (V): CA 60.308 60.308 59.389 0.918 RESID 21 (V): CB 34.625 34.625 34.824 -0.199 RESID 21 (V): H 8.167 8.167 8.474 -0.307 RESID 22 (L): N 128.072 128.072 127.770 0.302 RESID 22 (L): C 174.858 174.858 175.966 -1.108 RESID 22 (L): CA 55.656 55.656 54.283 1.373 RESID 22 (L): CB 42.545 42.545 41.973 0.572 RESID 22 (L): H 10.103 10.103 8.928 1.175 RESID 23 (Q): N 120.609 120.609 123.173 -2.564 RESID 23 (Q): C 175.500 175.500 175.231 0.269 RESID 23 (Q): CA 53.710 53.710 54.041 -0.331 RESID 23 (Q): CB 33.697 33.697 33.382 0.315 RESID 23 (Q): H 9.119 9.119 8.668 0.451 RESID 24 (C): N 118.659 118.659 117.648 1.011 RESID 24 (C): C 174.443 174.443 173.663 0.780 RESID 24 (C): CA 55.261 55.261 56.580 -1.319 RESID 24 (C): CB 30.302 30.302 30.858 -0.555 RESID 24 (C): H 8.993 8.993 9.110 -0.117 RESID 25 (T): N 116.266 116.266 120.719 -4.453 RESID 25 (T): C 172.457 172.457 173.979 -1.522 RESID 25 (T): CA 61.858 61.858 63.430 -1.572 RESID 25 (T): CB 70.271 70.271 68.926 1.345 RESID 25 (T): H 8.480 8.480 8.641 -0.161 RESID 26 (A): N 129.739 129.739 131.817 -2.078 RESID 26 (A): C 172.717 172.717 175.168 -2.451 RESID 26 (A): CA 50.642 50.642 50.210 0.432 RESID 26 (A): CB 21.315 21.315 19.807 1.508 RESID 26 (A): H 8.590 8.590 8.600 -0.010 RESID 27 (T): N 116.574 116.574 118.912 -2.338 RESID 27 (T): C 173.181 173.181 174.016 -0.835 RESID 27 (T): CA 61.919 61.919 61.672 0.247 RESID 27 (T): CB 69.696 69.696 70.851 -1.155 RESID 27 (T): H 8.110 8.110 8.260 -0.150 RESID 28 (I): N 126.342 126.342 125.468 0.874 RESID 28 (I): C 173.793 173.793 174.437 -0.644 RESID 28 (I): CA 60.407 60.407 61.451 -1.044 RESID 28 (I): CB 39.536 39.536 40.156 -0.619 RESID 28 (I): H 8.483 8.483 8.785 -0.302 RESID 29 (H): N 126.364 126.364 126.212 0.152 RESID 29 (H): C 175.259 175.259 174.284 0.975 RESID 29 (H): CA 57.174 57.174 57.111 0.062 RESID 29 (H): CB 28.029 28.029 28.307 -0.278 RESID 29 (H): H 9.110 9.110 8.385 0.725 RESID 31 (E): N 120.962 120.962 119.902 1.060 RESID 31 (E): C 175.575 175.575 174.299 1.276 RESID 31 (E): CA 55.394 55.394 55.488 -0.094 RESID 31 (E): CB 31.576 31.576 32.488 -0.912 RESID 31 (E): H 8.047 8.047 7.727 0.320 RESID 32 (Q): N 123.171 123.171 125.752 -2.581 RESID 32 (Q): C 175.185 175.185 174.715 0.470 RESID 32 (Q): CA 54.496 54.496 54.408 0.088 RESID 32 (Q): CB 30.054 30.054 31.512 -1.458 RESID 32 (Q): H 8.646 8.646 8.739 -0.093 RESID 33 (Q): N 123.530 123.530 120.962 2.568 RESID 33 (Q): C 175.667 175.667 173.432 2.235 RESID 33 (Q): CA 54.616 54.616 54.575 0.041 RESID 33 (Q): CB 31.748 31.748 32.428 -0.680 RESID 33 (Q): H 8.839 8.839 8.881 -0.042 RESID 34 (K): N 124.601 124.601 120.602 3.999 RESID 34 (K): C 173.812 173.812 175.577 -1.765 RESID 34 (K): CA 55.755 55.755 55.110 0.645 RESID 34 (K): CB 32.712 32.712 35.471 -2.759 RESID 34 (K): H 8.589 8.589 8.472 0.117 RESID 35 (L): N 126.071 126.071 123.787 2.284 RESID 35 (L): C 175.445 175.445 175.276 0.169 RESID 35 (L): CA 53.347 53.347 53.267 0.079 RESID 35 (L): CB 44.943 44.943 46.078 -1.135 RESID 35 (L): H 8.794 8.794 8.526 0.268 RESID 36 (C): N 118.373 118.373 121.679 -3.306 RESID 36 (C): C 176.057 176.057 174.410 1.647 RESID 36 (C): CA 57.174 57.174 56.624 0.550 RESID 36 (C): CB 30.306 30.306 29.772 0.534 RESID 36 (C): H 9.042 9.042 8.858 0.184 RESID 37 (L): N 129.256 129.256 129.014 0.242 RESID 37 (L): C 174.090 174.090 174.965 -0.875 RESID 37 (L): CA 56.349 56.349 55.490 0.859 RESID 37 (L): CB 42.689 42.689 42.380 0.309 RESID 37 (L): H 8.811 8.811 8.930 -0.119 RESID 38 (A): N 127.229 127.229 128.446 -1.217 RESID 38 (A): C 174.517 174.517 175.179 -0.662 RESID 38 (A): CA 50.609 50.609 49.399 1.210 RESID 38 (A): CB 24.141 24.141 22.304 1.837 RESID 38 (A): H 8.879 8.879 8.557 0.322 RESID 39 (A): N 117.076 117.076 120.199 -3.123 RESID 39 (A): C 174.665 174.665 174.718 -0.053 RESID 39 (A): CA 51.500 51.500 51.692 -0.192 RESID 39 (A): CB 20.996 20.996 21.461 -0.465 RESID 39 (A): H 6.837 6.837 7.710 -0.873 RESID 40 (E): N 119.966 119.966 118.013 1.953 RESID 40 (E): C 176.205 176.205 175.717 0.488 RESID 40 (E): CA 55.950 55.950 55.028 0.922 RESID 40 (E): CB 31.836 31.836 32.455 -0.619 RESID 40 (E): H 8.413 8.413 8.470 -0.057 RESID 41 (G): N 108.646 108.646 108.389 0.257 RESID 41 (G): C 176.892 176.892 173.395 3.497 RESID 41 (G): CA 45.628 45.628 45.476 0.152 RESID 41 (G): H 8.463 8.463 8.557 -0.094 RESID 43 (G): N 109.557 109.557 113.894 -4.337 RESID 43 (G): C 176.465 176.465 174.734 1.731 RESID 43 (G): CA 45.397 45.397 45.788 -0.391 RESID 43 (G): H 8.510 8.510 8.019 0.491 RESID 44 (N): N 116.850 116.850 122.523 -5.673 RESID 44 (N): C 173.830 173.830 175.328 -1.498 RESID 44 (N): CA 54.184 54.184 52.527 1.657 RESID 44 (N): CB 38.252 38.252 37.697 0.555 RESID 44 (N): H 8.028 8.028 8.699 -0.671 RESID 45 (R): N 118.226 118.226 114.678 3.548 RESID 45 (R): C 174.072 174.072 174.794 -0.722 RESID 45 (R): CA 56.077 56.077 57.288 -1.211 RESID 45 (R): CB 31.231 31.231 27.096 4.135 RESID 45 (R): H 7.759 7.759 7.542 0.217 RESID 46 (L): N 124.643 124.643 119.630 5.013 RESID 46 (L): C 176.447 176.447 176.804 -0.357 RESID 46 (L): CA 54.667 54.667 54.422 0.245 RESID 46 (L): CB 42.605 42.605 42.919 -0.314 RESID 46 (L): H 8.695 8.695 8.117 0.578 RESID 47 (C): N 119.241 119.241 120.489 -1.248 RESID 47 (C): C 176.651 176.651 174.923 1.728 RESID 47 (C): CA 55.885 55.885 59.461 -3.576 RESID 47 (C): CB 31.112 31.112 27.334 3.778 RESID 47 (C): H 9.007 9.007 8.554 0.453 RESID 48 (F): N 114.081 114.081 118.131 -4.050 RESID 48 (F): C 170.342 170.342 173.085 -2.743 RESID 48 (F): CA 57.405 57.405 55.883 1.522 RESID 48 (F): CB 43.263 43.263 40.239 3.024 RESID 48 (F): H 8.647 8.647 8.557 0.090 RESID 49 (L): N 122.287 122.287 119.335 2.952 RESID 49 (L): C 176.236 176.236 176.110 0.126 RESID 49 (L): CA 53.285 53.285 53.840 -0.555 RESID 49 (L): CB 42.907 42.907 45.577 -2.670 RESID 49 (L): H 9.108 9.108 8.868 0.240 RESID 50 (E): N 123.206 123.206 122.855 0.351 RESID 50 (E): C 177.671 177.671 175.419 2.252 RESID 50 (E): CA 57.084 57.084 54.645 2.439 RESID 50 (E): CB 30.123 30.123 33.165 -3.042 RESID 50 (E): H 8.834 8.834 8.876 -0.042 RESID 51 (S): N 118.500 118.500 120.859 -2.359 RESID 51 (S): C 176.706 176.706 174.492 2.214 RESID 51 (S): CA 58.560 58.560 59.348 -0.788 RESID 51 (S): CB 63.979 63.979 64.213 -0.234 RESID 51 (S): H 8.461 8.461 8.828 -0.367 RESID 52 (T): N 116.205 116.205 116.226 -0.021 RESID 52 (T): C 174.808 174.808 174.640 0.168 RESID 52 (T): CA 61.891 61.891 60.111 1.780 RESID 52 (T): CB 70.076 70.076 70.799 -0.723 RESID 52 (T): H 8.199 8.199 8.112 0.087 RESID 65 (C): N 117.553 117.553 120.293 -2.740 RESID 65 (C): C 176.948 176.948 174.399 2.549 RESID 65 (C): CA 57.900 57.900 56.139 1.761 RESID 65 (C): CB 30.290 30.290 27.252 3.038 RESID 65 (C): H 7.539 7.539 7.715 -0.176 RESID 66 (T): N 113.614 113.614 119.439 -5.825 RESID 66 (T): C 180.325 180.325 173.408 6.917 RESID 66 (T): CA 63.399 63.399 63.537 -0.138 RESID 66 (T): CB 69.281 69.281 69.182 0.099 RESID 66 (T): H 6.851 6.851 7.263 -0.412 RESID 67 (F): N 126.248 126.248 125.244 1.004 RESID 67 (F): C 174.424 174.424 174.199 0.225 RESID 67 (F): CA 56.184 56.184 56.594 -0.410 RESID 67 (F): CB 43.291 43.291 44.422 -1.131 RESID 67 (F): H 9.603 9.603 9.402 0.201 RESID 68 (V): N 121.310 121.310 118.961 2.349 RESID 68 (V): C 173.719 173.719 175.504 -1.785 RESID 68 (V): CA 60.935 60.935 60.749 0.186 RESID 68 (V): CB 34.522 34.522 34.459 0.063 RESID 68 (V): H 9.968 9.968 8.632 1.336 RESID 69 (L): N 127.011 127.011 128.745 -1.734 RESID 69 (L): C 177.152 177.152 177.939 -0.787 RESID 69 (L): CA 53.083 53.083 54.544 -1.462 RESID 69 (L): CB 39.652 39.652 39.342 0.311 RESID 69 (L): H 8.135 8.135 8.673 -0.538 RESID 70 (E): N 129.683 129.683 121.666 8.017 RESID 70 (E): C 174.869 174.869 176.961 -2.092 RESID 70 (E): CA 59.747 59.747 59.246 0.501 RESID 70 (E): CB 31.291 31.291 29.914 1.377 RESID 70 (E): H 8.654 8.654 8.359 0.295 RESID 71 (Q): N 110.287 110.287 117.055 -6.768 RESID 71 (Q): C 176.094 176.094 174.980 1.114 RESID 71 (Q): CA 54.030 54.030 54.574 -0.544 RESID 71 (Q): CB 33.112 33.112 32.786 0.326 RESID 71 (Q): H 7.318 7.318 7.608 -0.290 RESID 72 (S): N 116.205 116.205 116.689 -0.484 RESID 72 (S): C 174.035 174.035 173.603 0.432 RESID 72 (S): CA 58.132 58.132 58.017 0.115 RESID 72 (S): CB 64.295 64.295 63.405 0.890 RESID 72 (S): H 8.380 8.380 8.644 -0.264 RESID 73 (L): N 127.858 127.858 124.922 2.936 RESID 73 (L): C 173.701 173.701 176.008 -2.307 RESID 73 (L): CA 53.347 53.347 52.967 0.380 RESID 73 (L): CB 45.926 45.926 45.504 0.422 RESID 73 (L): H 9.532 9.532 8.783 0.749 RESID 74 (S): N 115.724 115.724 115.132 0.592 RESID 74 (S): C 177.541 177.541 175.792 1.749 RESID 74 (S): CA 57.905 57.905 58.005 -0.100 RESID 74 (S): CB 63.901 63.901 63.793 0.108 RESID 74 (S): H 8.240 8.240 8.144 0.096 RESID 75 (V): N 122.994 122.994 124.151 -1.157 RESID 75 (V): C 174.610 174.610 177.818 -3.208 RESID 75 (V): CA 67.104 67.104 67.075 0.029 RESID 75 (V): CB 30.953 30.953 31.237 -0.284 RESID 75 (V): H 9.056 9.056 9.031 0.025 RESID 76 (R): N 119.193 119.193 120.363 -1.170 RESID 76 (R): C 178.228 178.228 178.062 0.166 RESID 76 (R): CA 59.087 59.087 59.537 -0.450 RESID 76 (R): CB 29.280 29.280 29.832 -0.552 RESID 76 (R): H 8.137 8.137 8.409 -0.272 RESID 77 (A): N 122.977 122.977 121.730 1.247 RESID 77 (A): C 178.506 178.506 179.682 -1.176 RESID 77 (A): CA 54.926 54.926 54.677 0.249 RESID 77 (A): CB 18.231 18.231 18.117 0.114 RESID 77 (A): H 7.699 7.699 7.605 0.094 RESID 78 (L): N 121.115 121.115 120.155 0.960 RESID 78 (L): C 180.640 180.640 178.305 2.335 RESID 78 (L): CA 57.985 57.985 57.397 0.588 RESID 78 (L): CB 40.522 40.522 41.304 -0.782 RESID 78 (L): H 8.303 8.303 8.300 0.003 RESID 79 (Q): N 116.873 116.873 117.540 -0.667 RESID 79 (Q): C 177.875 177.875 178.391 -0.516 RESID 79 (Q): CA 59.069 59.069 59.052 0.017 RESID 79 (Q): CB 27.254 27.254 28.368 -1.114 RESID 79 (Q): H 8.390 8.390 8.169 0.221 RESID 80 (E): N 120.455 120.455 120.823 -0.368 RESID 80 (E): C 179.749 179.749 178.655 1.094 RESID 80 (E): CA 59.413 59.413 58.911 0.502 RESID 80 (E): CB 29.142 29.142 29.096 0.045 RESID 80 (E): H 7.942 7.942 7.877 0.065 RESID 81 (M): N 120.541 120.541 118.665 1.876 RESID 81 (M): C 178.599 178.599 178.820 -0.221 RESID 81 (M): CA 59.665 59.665 59.330 0.335 RESID 81 (M): CB 32.534 32.534 32.692 -0.158 RESID 81 (M): H 7.870 7.870 7.970 -0.100 RESID 82 (L): N 119.662 119.662 119.226 0.436 RESID 82 (L): C 179.638 179.638 179.161 0.477 RESID 82 (L): CA 57.669 57.669 57.044 0.625 RESID 82 (L): CB 40.783 40.783 41.666 -0.883 RESID 82 (L): H 8.488 8.488 7.961 0.527 RESID 83 (A): N 120.827 120.827 121.396 -0.569 RESID 83 (A): C 179.323 179.323 179.705 -0.382 RESID 83 (A): CA 54.073 54.073 54.738 -0.665 RESID 83 (A): CB 18.326 18.326 18.666 -0.340 RESID 83 (A): H 7.704 7.704 8.033 -0.329 RESID 84 (N): N 115.853 115.853 115.450 0.403 RESID 84 (N): C 178.944 178.944 176.340 2.604 RESID 84 (N): CA 54.167 54.167 54.778 -0.611 RESID 84 (N): CB 39.465 39.465 38.830 0.636 RESID 84 (N): H 7.729 7.729 8.101 -0.372 RESID 85 (T): N 112.611 112.611 111.431 1.180 RESID 85 (T): C 175.569 175.569 175.067 0.502 RESID 85 (T): CA 63.086 63.086 62.360 0.726 RESID 85 (T): CB 70.071 70.071 68.353 1.718 RESID 85 (T): H 7.698 7.698 7.475 0.223 RESID 86 (V): N 121.812 121.812 119.837 1.975 RESID 86 (V): C 174.573 174.573 177.292 -2.719 RESID 86 (V): CA 62.811 62.811 64.829 -2.018 RESID 86 (V): CB 32.730 32.730 31.542 1.188 RESID 86 (V): H 7.874 7.874 7.358 0.516 RESID 87 (E): N 124.330 124.330 118.354 5.976 RESID 87 (E): C 176.280 176.280 176.453 -0.173 RESID 87 (E): CA 56.877 56.877 57.304 -0.427 RESID 87 (E): CB 29.852 29.852 30.354 -0.502 RESID 87 (E): H 8.403 8.403 8.381 0.022 RESID 88 (K): N 122.065 122.065 119.062 3.003 RESID 88 (K): C 176.966 176.966 175.141 1.825 RESID 88 (K): CA 56.799 56.799 55.110 1.689 RESID 88 (K): CB 32.597 32.597 34.818 -2.221 RESID 88 (K): H 8.330 8.330 7.632 0.698 RESID 89 (S): N 116.192 116.192 116.168 0.024 RESID 89 (S): C 176.865 176.865 173.651 3.214 RESID 89 (S): CA 59.008 59.008 57.966 1.042 RESID 89 (S): CB 63.765 63.765 64.014 -0.249 RESID 89 (S): H 8.247 8.247 8.608 -0.361 RESID 90 (E): N 122.006 122.006 119.913 2.093 RESID 90 (E): C 174.702 174.702 176.089 -1.387 RESID 90 (E): CA 57.231 57.231 55.921 1.310 RESID 90 (E): CB 29.442 29.442 31.640 -2.199 RESID 90 (E): H 8.560 8.560 7.593 0.967 RESID 91 (G): N 110.052 110.052 113.560 -3.508 RESID 91 (G): C 177.170 177.170 174.549 2.621 RESID 91 (G): CA 45.634 45.634 44.706 0.928 RESID 91 (G): H 8.358 8.358 8.701 -0.343 RESID 92 (Q): N 120.053 120.053 119.010 1.043 RESID 92 (Q): C 173.905 173.905 176.237 -2.332 RESID 92 (Q): CA 55.261 55.261 55.909 -0.648 RESID 92 (Q): CB 29.573 29.573 29.068 0.505 RESID 92 (Q): H 8.075 8.075 8.185 -0.110 RESID 93 (V): N 123.434 123.434 119.131 4.303 RESID 93 (V): C 175.667 175.667 175.059 0.608 RESID 93 (V): CA 62.914 62.914 62.586 0.328 RESID 93 (V): CB 32.629 32.629 32.067 0.562 RESID 93 (V): H 8.370 8.370 7.714 0.656 RESID 94 (D): N 125.761 125.761 124.867 0.894 RESID 94 (D): C 175.704 175.704 176.115 -0.411 RESID 94 (D): CA 53.743 53.743 54.301 -0.558 RESID 94 (D): CB 40.771 40.771 39.674 1.097 RESID 94 (D): H 8.550 8.550 8.741 -0.191 RESID 95 (V): N 125.064 125.064 122.727 2.337 RESID 95 (V): C 176.465 176.465 176.345 0.120 RESID 95 (V): CA 65.487 65.487 63.548 1.939 RESID 95 (V): CB 31.773 31.773 31.992 -0.219 RESID 95 (V): H 8.300 8.300 7.641 0.659 RESID 96 (E): N 120.880 120.880 120.323 0.557 RESID 96 (E): C 177.523 177.523 177.537 -0.014 RESID 96 (E): CA 59.157 59.157 59.223 -0.066 RESID 96 (E): CB 28.575 28.575 29.536 -0.961 RESID 96 (E): H 8.297 8.297 8.334 -0.037 RESID 97 (K): N 121.943 121.943 118.779 3.164 RESID 97 (K): C 179.434 179.434 178.302 1.132 RESID 97 (K): CA 59.186 59.186 58.279 0.907 RESID 97 (K): CB 32.036 32.036 32.553 -0.517 RESID 97 (K): H 7.979 7.979 8.145 -0.166 RESID 98 (W): N 121.420 121.420 121.693 -0.273 RESID 98 (W): C 178.673 178.673 178.168 0.505 RESID 98 (W): CA 60.176 60.176 59.465 0.711 RESID 98 (W): CB 29.340 29.340 29.021 0.319 RESID 98 (W): H 8.202 8.202 8.383 -0.181 RESID 99 (K): N 118.236 118.236 118.621 -0.385 RESID 99 (K): C 177.374 177.374 179.098 -1.724 RESID 99 (K): CA 59.812 59.812 59.454 0.358 RESID 99 (K): CB 32.042 32.042 31.519 0.523 RESID 99 (K): H 8.346 8.346 8.471 -0.125 RESID 100 (F): N 120.365 120.365 120.329 0.036 RESID 100 (F): C 179.193 179.193 177.399 1.794 RESID 100 (F): CA 60.902 60.902 60.993 -0.091 RESID 100 (F): CB 38.875 38.875 39.105 -0.230 RESID 100 (F): H 7.916 7.916 7.614 0.302 RESID 101 (M): N 121.837 121.837 121.075 0.762 RESID 101 (M): C 178.172 178.172 178.247 -0.075 RESID 101 (M): CA 58.625 58.625 58.965 -0.340 RESID 101 (M): CB 32.081 32.081 32.727 -0.646 RESID 101 (M): H 8.393 8.393 8.347 0.046 RESID 102 (M): N 119.901 119.901 118.702 1.199 RESID 102 (M): C 178.655 178.655 177.606 1.049 RESID 102 (M): CA 57.867 57.867 59.219 -1.352 RESID 102 (M): CB 32.414 32.414 32.571 -0.157 RESID 102 (M): H 8.174 8.174 8.537 -0.363 RESID 103 (K): N 120.555 120.555 119.763 0.792 RESID 103 (K): C 177.857 177.857 179.027 -1.170 RESID 103 (K): CA 58.592 58.592 59.790 -1.198 RESID 103 (K): CB 31.816 31.816 32.404 -0.588 RESID 103 (K): H 7.899 7.899 8.023 -0.124 RESID 104 (T): N 115.450 115.450 115.524 -0.074 RESID 104 (T): C 179.267 179.267 176.134 3.133 RESID 104 (T): CA 64.914 64.914 65.878 -0.964 RESID 104 (T): CB 69.103 69.103 68.465 0.638 RESID 104 (T): H 7.895 7.895 7.981 -0.086 RESID 105 (A): N 124.862 124.862 124.767 0.095 RESID 105 (A): C 176.057 176.057 179.078 -3.021 RESID 105 (A): CA 54.106 54.106 55.184 -1.078 RESID 105 (A): CB 18.493 18.493 18.256 0.237 RESID 105 (A): H 7.896 7.896 7.721 0.175 RESID 106 (Q): N 117.285 117.285 116.482 0.803 RESID 106 (Q): C 178.655 178.655 178.398 0.257 RESID 106 (Q): CA 56.913 56.913 57.837 -0.923 RESID 106 (Q): CB 29.148 29.148 28.876 0.272 RESID 106 (Q): H 7.944 7.944 8.110 -0.166 RESID 107 (G): N 107.494 107.494 107.978 -0.484 RESID 107 (G): C 177.597 177.597 175.125 2.472 RESID 107 (G): CA 45.975 45.975 45.823 0.152 RESID 107 (G): H 7.852 7.852 7.818 0.034 RESID 108 (G): N 109.642 109.642 110.002 -0.360 RESID 108 (G): C 174.740 174.740 173.867 0.873 RESID 108 (G): CA 45.151 45.151 45.461 -0.310 RESID 108 (G): H 8.313 8.313 8.378 -0.065 RESID 109 (G): N 108.058 108.058 106.638 1.420 RESID 109 (G): C 174.313 174.313 174.076 0.237 RESID 109 (G): CA 44.659 44.659 44.742 -0.083 RESID 109 (G): H 8.059 8.059 7.435 0.624 RESID 110 (H): N 118.432 118.432 118.093 0.339 RESID 110 (H): C 173.348 173.348 173.583 -0.235 RESID 110 (H): CA 55.590 55.590 57.772 -2.182 RESID 110 (H): CB 28.502 28.502 28.292 0.210 RESID 110 (H): H 8.261 8.261 8.581 -0.320 RESID 111 (R): N 122.052 122.052 117.205 4.847 RESID 111 (R): C 174.908 174.908 175.081 -0.173 RESID 111 (R): CA 55.233 55.233 54.104 1.129 RESID 111 (R): CB 31.125 31.125 33.489 -2.364 RESID 111 (R): H 8.597 8.597 8.396 0.201 RESID 112 (T): N 120.248 120.248 118.452 1.796 RESID 112 (T): C 176.447 176.447 174.645 1.802 RESID 112 (T): CA 63.723 63.723 63.417 0.306 RESID 112 (T): CB 68.984 68.984 69.376 -0.392 RESID 112 (T): H 8.577 8.577 8.434 0.143 RESID 113 (L): N 130.382 130.382 126.461 3.921 RESID 113 (L): C 174.294 174.294 175.422 -1.128 RESID 113 (L): CA 56.791 56.791 54.913 1.878 RESID 113 (L): CB 41.705 41.705 42.788 -1.083 RESID 113 (L): H 8.515 8.515 8.829 -0.314 RESID 114 (L): N 118.829 118.829 122.017 -3.188 RESID 114 (L): C 175.278 175.278 176.634 -1.356 RESID 114 (L): CA 51.667 51.667 52.550 -0.882 RESID 114 (L): CB 42.454 42.454 44.297 -1.843 RESID 114 (L): H 6.454 6.454 8.159 -1.705 RESID 115 (Y): N 119.059 119.059 121.493 -2.434 RESID 115 (Y): C 177.152 177.152 177.114 0.038 RESID 115 (Y): CA 62.452 62.452 60.650 1.802 RESID 115 (Y): CB 38.058 38.058 37.755 0.303 RESID 115 (Y): H 8.797 8.797 8.728 0.069 RESID 116 (G): N 115.795 115.795 113.657 2.138 RESID 116 (G): C 178.061 178.061 173.892 4.169 RESID 116 (G): CA 45.100 45.100 44.970 0.130 RESID 116 (G): H 9.672 9.672 9.051 0.621 RESID 117 (H): N 122.193 122.193 121.697 0.496 RESID 117 (H): C 175.463 175.463 173.814 1.649 RESID 117 (H): CA 56.119 56.119 55.813 0.306 RESID 117 (H): CB 32.293 32.293 30.347 1.946 RESID 117 (H): H 8.113 8.113 7.903 0.210 RESID 118 (A): N 120.893 120.893 126.542 -5.649 RESID 118 (A): C 173.775 173.775 176.095 -2.320 RESID 118 (A): CA 50.378 50.378 51.423 -1.045 RESID 118 (A): CB 21.646 21.646 19.633 2.013 RESID 118 (A): H 9.458 9.458 8.916 0.542 RESID 120 (L): N 119.631 119.631 124.099 -4.468 RESID 120 (L): C 173.367 173.367 174.743 -1.376 RESID 120 (L): CA 56.217 56.217 52.886 3.331 RESID 120 (L): CB 39.519 39.519 43.997 -4.478 RESID 120 (L): H 8.746 8.746 8.282 0.464 RESID 121 (L): N 118.900 118.900 126.971 -8.071 RESID 121 (L): C 171.400 171.400 175.752 -4.352 RESID 121 (L): CA 52.852 52.852 53.717 -0.865 RESID 121 (L): CB 43.452 43.452 42.775 0.677 RESID 121 (L): H 8.590 8.590 8.640 -0.050 RESID 122 (R): N 123.588 123.588 125.009 -1.421 RESID 122 (R): C 176.465 176.465 175.462 1.003 RESID 122 (R): CA 54.403 54.403 53.998 0.405 RESID 122 (R): CB 32.897 32.897 31.666 1.231 RESID 122 (R): H 9.077 9.077 8.800 0.277 RESID 123 (H): N 131.440 131.440 127.707 3.733 RESID 123 (H): C 175.704 175.704 175.437 0.267 RESID 123 (H): CA 56.637 56.637 56.525 0.112 RESID 123 (H): CB 31.261 31.261 30.108 1.153 RESID 123 (H): H 9.622 9.622 8.477 1.145 RESID 124 (S): N 127.024 127.024 124.510 2.514 RESID 124 (S): C 175.686 175.686 175.730 -0.044 RESID 124 (S): CA 62.010 62.010 61.957 0.053 RESID 124 (S): CB 62.912 62.912 62.802 0.110 RESID 124 (S): H 7.840 7.840 8.004 -0.164 RESID 125 (Y): N 119.708 119.708 120.826 -1.118 RESID 125 (Y): C 180.696 180.696 176.523 4.173 RESID 125 (Y): CA 60.903 60.903 60.142 0.761 RESID 125 (Y): CB 38.744 38.744 38.554 0.190 RESID 125 (Y): H 8.746 8.746 7.413 1.333 RESID 126 (S): N 110.333 110.333 113.694 -3.361 RESID 126 (S): C 176.543 176.543 175.326 1.217 RESID 126 (S): CA 59.366 59.366 58.976 0.390 RESID 126 (S): CB 65.282 65.282 64.378 0.904 RESID 126 (S): H 7.004 7.004 7.799 -0.795 RESID 127 (G): N 113.322 113.322 109.390 3.932 RESID 127 (G): C 176.428 176.428 174.415 2.013 RESID 127 (G): CA 46.064 46.064 45.948 0.116 RESID 127 (G): H 8.181 8.181 8.261 -0.080 RESID 128 (M): N 118.598 118.598 118.780 -0.182 RESID 128 (M): C 173.200 173.200 175.120 -1.920 RESID 128 (M): CA 55.429 55.429 56.298 -0.869 RESID 128 (M): CB 35.988 35.988 34.281 1.707 RESID 128 (M): H 7.551 7.551 7.409 0.142 RESID 129 (Y): N 116.715 116.715 114.507 2.208 RESID 129 (Y): C 172.884 172.884 175.803 -2.919 RESID 129 (Y): CA 58.658 58.658 57.165 1.493 RESID 129 (Y): CB 40.914 40.914 41.254 -0.340 RESID 129 (Y): H 8.923 8.923 8.478 0.445 RESID 130 (L): N 123.061 123.061 124.978 -1.917 RESID 130 (L): C 176.677 176.677 176.471 0.206 RESID 130 (L): CA 56.311 56.311 56.314 -0.003 RESID 130 (L): CB 42.909 42.909 42.262 0.647 RESID 130 (L): H 8.236 8.236 8.971 -0.735 RESID 131 (C): N 126.618 126.618 127.418 -0.800 RESID 131 (C): C 177.616 177.616 173.032 4.584 RESID 131 (C): CA 57.028 57.028 57.452 -0.424 RESID 131 (C): CB 32.339 32.339 31.524 0.815 RESID 131 (C): H 9.516 9.516 9.494 0.022 RESID 132 (C): N 124.860 124.860 127.389 -2.529 RESID 132 (C): C 172.309 172.309 173.988 -1.679 RESID 132 (C): CA 59.436 59.436 57.109 2.326 RESID 132 (C): CB 27.383 27.383 25.906 1.477 RESID 132 (C): H 8.142 8.142 8.335 -0.193 RESID 133 (L): N 131.382 131.382 127.671 3.711 RESID 133 (L): C 174.035 174.035 177.413 -3.378 RESID 133 (L): CA 54.799 54.799 55.016 -0.217 RESID 133 (L): CB 41.109 41.109 42.607 -1.498 RESID 133 (L): H 9.008 9.008 8.390 0.618 RESID 134 (S): N 112.103 112.103 113.780 -1.677 RESID 134 (S): C 175.519 175.519 174.270 1.249 RESID 134 (S): CA 58.320 58.320 59.170 -0.850 RESID 134 (S): CB 63.979 63.979 62.828 1.151 RESID 134 (S): H 8.229 8.229 8.598 -0.369 RESID 135 (T): N 111.693 111.693 112.645 -0.952 RESID 135 (T): C 174.535 174.535 174.697 -0.162 RESID 135 (T): CA 60.703 60.703 61.122 -0.419 RESID 135 (T): CB 70.624 70.624 70.737 -0.113 RESID 135 (T): H 7.292 7.292 7.410 -0.118 RESID 136 (S): N 117.260 117.260 121.859 -4.599 RESID 136 (S): C 173.478 173.478 174.602 -1.124 RESID 136 (S): CA 57.537 57.537 61.257 -3.720 RESID 136 (S): CB 64.593 64.593 63.726 0.867 RESID 136 (S): H 8.544 8.544 9.090 -0.546 RESID 137 (R): N 124.804 124.804 116.090 8.714 RESID 137 (R): C 175.000 175.000 174.847 0.153 RESID 137 (R): CA 56.922 56.922 56.967 -0.045 RESID 137 (R): CB 30.733 30.733 30.587 0.146 RESID 137 (R): H 9.231 9.231 8.214 1.017 RESID 138 (S): N 126.225 126.225 116.001 10.224 RESID 138 (S): C 175.871 175.871 173.741 2.130 RESID 138 (S): CA 61.891 61.891 58.068 3.823 RESID 138 (S): CB 62.730 62.730 63.761 -1.031 RESID 138 (S): H 7.891 7.891 8.176 -0.285 RESID 140 (T): N 114.799 114.799 114.027 0.772 RESID 140 (T): C 173.756 173.756 173.276 0.480 RESID 140 (T): CA 62.895 62.895 63.167 -0.272 RESID 140 (T): CB 69.332 69.332 69.793 -0.461 RESID 140 (T): H 8.168 8.168 8.162 0.006 RESID 141 (D): N 121.772 121.772 120.247 1.525 RESID 141 (D): C 174.795 174.795 175.067 -0.272 RESID 141 (D): CA 54.001 54.001 53.518 0.483 RESID 141 (D): CB 40.914 40.914 42.840 -1.926 RESID 141 (D): H 8.049 8.049 7.734 0.315 RESID 142 (K): N 121.585 121.585 118.881 2.704 RESID 142 (K): C 176.274 176.274 176.771 -0.497 RESID 142 (K): CA 57.106 57.106 56.025 1.081 RESID 142 (K): CB 31.369 31.369 34.017 -2.648 RESID 142 (K): H 8.376 8.376 8.403 -0.027 RESID 143 (L): N 119.604 119.604 121.783 -2.179 RESID 143 (L): C 176.798 176.798 176.470 0.328 RESID 143 (L): CA 55.261 55.261 57.562 -2.301 RESID 143 (L): CB 41.487 41.487 41.745 -0.258 RESID 143 (L): H 8.262 8.262 8.318 -0.056 RESID 144 (A): N 123.881 123.881 115.830 8.051 RESID 144 (A): C 176.410 176.410 175.790 0.620 RESID 144 (A): CA 51.335 51.335 50.270 1.065 RESID 144 (A): CB 20.924 20.924 21.515 -0.591 RESID 144 (A): H 7.614 7.614 7.574 0.040 RESID 145 (F): N 120.083 120.083 117.333 2.750 RESID 145 (F): C 176.948 176.948 175.712 1.236 RESID 145 (F): CA 55.872 55.872 56.346 -0.474 RESID 145 (F): CB 42.468 42.468 41.008 1.460 RESID 145 (F): H 8.647 8.647 8.683 -0.036 RESID 146 (D): N 119.893 119.893 119.994 -0.101 RESID 146 (D): C 175.519 175.519 174.740 0.779 RESID 146 (D): CA 54.679 54.679 54.558 0.121 RESID 146 (D): CB 42.169 42.169 43.031 -0.862 RESID 146 (D): H 8.692 8.692 8.945 -0.253 RESID 147 (V): N 118.800 118.800 121.725 -2.925 RESID 147 (V): C 174.053 174.053 175.293 -1.240 RESID 147 (V): CA 60.671 60.671 61.286 -0.615 RESID 147 (V): CB 35.326 35.326 33.020 2.306 RESID 147 (V): H 8.224 8.224 8.705 -0.481 RESID 148 (G): N 113.226 113.226 114.739 -1.513 RESID 148 (G): C 175.141 175.141 172.153 2.988 RESID 148 (G): CA 45.384 45.384 43.566 1.818 RESID 148 (G): H 8.594 8.594 8.749 -0.155 RESID 149 (L): N 120.880 120.880 119.329 1.551 RESID 149 (L): C 170.973 170.973 175.329 -4.356 RESID 149 (L): CA 53.299 53.299 53.666 -0.367 RESID 149 (L): CB 43.938 43.938 45.533 -1.595 RESID 149 (L): H 8.303 8.303 8.150 0.153 RESID 150 (Q): N 118.978 118.978 119.698 -0.720 RESID 150 (Q): C 177.133 177.133 175.785 1.348 RESID 150 (Q): CA 54.723 54.723 55.144 -0.421 RESID 150 (Q): CB 32.690 32.690 32.423 0.267 RESID 150 (Q): H 9.115 9.115 8.651 0.464 RESID 151 (E): N 121.344 121.344 123.783 -2.439 RESID 151 (E): C 175.333 175.333 176.000 -0.667 RESID 151 (E): CA 59.140 59.140 58.340 0.800 RESID 151 (E): CB 30.735 30.735 29.974 0.761 RESID 151 (E): H 9.142 9.142 8.763 0.379 RESID 152 (D): N 117.494 117.494 118.452 -0.958 RESID 152 (D): C 176.391 176.391 176.505 -0.114 RESID 152 (D): CA 54.139 54.139 54.504 -0.365 RESID 152 (D): CB 41.920 41.920 41.597 0.323 RESID 152 (D): H 8.023 8.023 8.065 -0.042 RESID 153 (T): N 111.969 111.969 108.452 3.517 RESID 153 (T): C 175.964 175.964 174.720 1.244 RESID 153 (T): CA 61.894 61.894 62.040 -0.146 RESID 153 (T): CB 68.903 68.903 69.307 -0.404 RESID 153 (T): H 7.985 7.985 8.120 -0.135 RESID 154 (T): N 113.978 113.978 113.567 0.411 RESID 154 (T): C 175.000 175.000 174.753 0.247 RESID 154 (T): CA 62.359 62.359 63.159 -0.800 RESID 154 (T): CB 69.210 69.210 68.425 0.785 RESID 154 (T): H 7.790 7.790 7.691 0.099 RESID 155 (G): N 108.411 108.411 114.432 -6.021 RESID 155 (G): C 174.702 174.702 172.663 2.039 RESID 155 (G): CA 44.737 44.737 44.731 0.006 RESID 155 (G): H 7.639 7.639 8.067 -0.428 RESID 156 (E): N 118.666 118.666 120.924 -2.258 RESID 156 (E): C 173.571 173.571 177.827 -4.256 RESID 156 (E): CA 59.352 59.352 56.903 2.449 RESID 156 (E): CB 31.248 31.248 30.385 0.863 RESID 156 (E): H 8.606 8.606 8.686 -0.080 RESID 157 (A): N 118.664 118.664 124.010 -5.346 RESID 157 (A): C 177.727 177.727 178.447 -0.720 RESID 157 (A): CA 55.063 55.063 54.557 0.506 RESID 157 (A): CB 18.856 18.856 18.225 0.631 RESID 157 (A): H 8.159 8.159 8.464 -0.305 RESID 158 (C): N 114.681 114.681 114.705 -0.024 RESID 158 (C): C 179.972 179.972 173.610 6.362 RESID 158 (C): CA 57.585 57.585 58.680 -1.095 RESID 158 (C): CB 27.977 27.977 26.800 1.177 RESID 158 (C): H 7.973 7.973 8.250 -0.277 RESID 165 (A): N 122.416 122.416 128.540 -6.124 RESID 165 (A): C 176.743 176.743 177.671 -0.928 RESID 165 (A): CA 52.390 52.390 53.764 -1.374 RESID 165 (A): CB 20.486 20.486 19.289 1.197 RESID 165 (A): H 8.190 8.190 8.618 -0.428 RESID 166 (S): N 111.681 111.681 113.715 -2.034 RESID 166 (S): C 176.876 176.876 174.150 2.726 RESID 166 (S): CA 56.863 56.863 57.497 -0.634 RESID 166 (S): CB 65.738 65.738 65.127 0.611 RESID 166 (S): H 7.690 7.690 7.635 0.055 RESID 167 (K): N 121.655 121.655 118.864 2.791 RESID 167 (K): C 175.241 175.241 177.334 -2.093 RESID 167 (K): CA 55.297 55.297 56.893 -1.596 RESID 167 (K): CB 31.364 31.364 32.517 -1.153 RESID 167 (K): H 8.230 8.230 8.478 -0.248 RESID 168 (Q): N 117.832 117.832 117.393 0.439 RESID 168 (Q): C 176.836 176.836 176.607 0.229 RESID 168 (Q): CA 57.366 57.366 57.392 -0.026 RESID 168 (Q): CB 28.979 28.979 29.049 -0.070 RESID 168 (Q): H 8.134 8.134 7.707 0.427 RESID 169 (R): N 117.052 117.052 118.983 -1.931 RESID 169 (R): C 175.946 175.946 175.146 0.800 RESID 169 (R): CA 52.885 52.885 54.761 -1.876 RESID 169 (R): CB 32.795 32.795 30.860 1.935 RESID 169 (R): H 7.209 7.209 7.679 -0.470 RESID 170 (S): N 114.335 114.335 114.529 -0.194 RESID 170 (S): C 174.387 174.387 173.687 0.700 RESID 170 (S): CA 56.976 56.976 56.735 0.241 RESID 170 (S): CB 66.348 66.348 66.787 -0.439 RESID 170 (S): H 8.279 8.279 8.435 -0.156 RESID 171 (E): N 121.428 121.428 121.741 -0.313 RESID 171 (E): C 173.293 173.293 177.668 -4.375 RESID 171 (E): CA 58.658 58.658 56.861 1.797 RESID 171 (E): CB 28.693 28.693 28.684 0.009 RESID 171 (E): H 8.540 8.540 8.545 -0.005 RESID 172 (G): N 113.162 113.162 114.720 -1.558 RESID 172 (G): C 177.504 177.504 174.356 3.148 RESID 172 (G): CA 45.452 45.452 44.941 0.511 RESID 172 (G): H 8.676 8.676 9.089 -0.413 RESID 173 (E): N 119.545 119.545 121.168 -1.623 RESID 173 (E): C 173.311 173.311 176.057 -2.746 RESID 173 (E): CA 55.689 55.689 56.222 -0.533 RESID 173 (E): CB 31.204 31.204 30.961 0.243 RESID 173 (E): H 7.805 7.805 7.833 -0.028 RESID 174 (K): N 120.834 120.834 121.398 -0.564 RESID 174 (K): C 175.352 175.352 176.830 -1.478 RESID 174 (K): CA 57.207 57.207 56.788 0.419 RESID 174 (K): CB 34.185 34.185 32.804 1.381 RESID 174 (K): H 8.215 8.215 8.451 -0.236 RESID 175 (V): N 122.529 122.529 125.071 -2.542 RESID 175 (V): C 176.595 176.595 175.242 1.353 RESID 175 (V): CA 63.046 63.046 61.986 1.060 RESID 175 (V): CB 31.265 31.265 32.183 -0.918 RESID 175 (V): H 7.914 7.914 8.620 -0.706 RESID 176 (R): N 127.622 127.622 127.639 -0.017 RESID 176 (R): C 175.742 175.742 176.575 -0.833 RESID 176 (R): CA 55.767 55.767 54.714 1.053 RESID 176 (R): CB 30.480 30.480 31.856 -1.376 RESID 176 (R): H 7.570 7.570 8.302 -0.732 RESID 177 (V): N 122.521 122.521 123.466 -0.945 RESID 177 (V): C 177.523 177.523 176.854 0.669 RESID 177 (V): CA 65.322 65.322 64.620 0.702 RESID 177 (V): CB 31.431 31.431 31.375 0.056 RESID 177 (V): H 8.276 8.276 8.160 0.116 RESID 179 (D): N 122.577 122.577 123.124 -0.547 RESID 179 (D): C 174.554 174.554 175.633 -1.079 RESID 179 (D): CA 54.687 54.687 54.823 -0.136 RESID 179 (D): CB 40.417 40.417 41.435 -1.018 RESID 179 (D): H 7.848 7.848 7.956 -0.108 RESID 180 (D): N 121.916 121.916 123.554 -1.638 RESID 180 (D): C 174.610 174.610 175.889 -1.279 RESID 180 (D): CA 54.379 54.379 54.682 -0.303 RESID 180 (D): CB 42.178 42.178 40.936 1.242 RESID 180 (D): H 8.521 8.521 8.506 0.015 RESID 181 (L): N 121.499 121.499 123.613 -2.114 RESID 181 (L): C 175.166 175.166 176.692 -1.526 RESID 181 (L): CA 54.379 54.379 53.726 0.653 RESID 181 (L): CB 45.395 45.395 44.552 0.843 RESID 181 (L): H 9.782 9.782 9.148 0.634 RESID 185 (S): N 122.939 122.939 122.331 0.608 RESID 185 (S): C 175.871 175.871 175.663 0.208 RESID 185 (S): CA 57.514 57.514 58.101 -0.587 RESID 185 (S): CB 62.772 62.772 63.030 -0.258 RESID 185 (S): H 9.183 9.183 9.022 0.161 RESID 186 (V): N 131.799 131.799 127.481 4.318 RESID 186 (V): C 177.226 177.226 177.202 0.024 RESID 186 (V): CA 65.883 65.883 65.776 0.107 RESID 186 (V): CB 31.190 31.190 31.570 -0.380 RESID 186 (V): H 8.285 8.285 8.159 0.126 RESID 187 (S): N 110.228 110.228 114.290 -4.062 RESID 187 (S): C 177.077 177.077 175.628 1.449 RESID 187 (S): CA 60.200 60.200 60.230 -0.030 RESID 187 (S): CB 62.264 62.264 63.668 -1.404 RESID 187 (S): H 7.000 7.000 8.056 -1.056 RESID 188 (S): N 115.022 115.022 115.781 -0.759 RESID 188 (S): C 176.632 176.632 173.355 3.277 RESID 188 (S): CA 58.889 58.889 58.488 0.401 RESID 188 (S): CB 66.818 66.818 64.224 2.594 RESID 188 (S): H 7.886 7.886 7.484 0.402 RESID 189 (E): N 118.477 118.477 118.333 0.144 RESID 189 (E): C 175.000 175.000 174.751 0.249 RESID 189 (E): CA 58.562 58.562 58.061 0.501 RESID 189 (E): CB 27.420 27.420 27.239 0.181 RESID 189 (E): H 7.929 7.929 8.373 -0.444 RESID 190 (R): N 116.828 116.828 117.572 -0.744 RESID 190 (R): C 173.868 173.868 175.915 -2.047 RESID 190 (R): CA 54.238 54.238 54.537 -0.299 RESID 190 (R): CB 32.141 32.141 32.980 -0.840 RESID 190 (R): H 6.723 6.723 8.087 -1.364 RESID 191 (Y): N 118.733 118.733 121.393 -2.660 RESID 191 (Y): C 174.368 174.368 177.321 -2.953 RESID 191 (Y): CA 57.405 57.405 58.674 -1.269 RESID 191 (Y): CB 39.444 39.444 39.440 0.004 RESID 191 (Y): H 8.912 8.912 9.006 -0.094 RESID 192 (L): N 123.460 123.460 124.559 -1.099 RESID 192 (L): C 176.753 176.753 176.085 0.668 RESID 192 (L): CA 57.061 57.061 54.255 2.806 RESID 192 (L): CB 41.351 41.351 40.630 0.721 RESID 192 (L): H 8.836 8.836 8.773 0.063 RESID 193 (H): N 134.195 134.195 125.436 8.759 RESID 193 (H): C 178.766 178.766 174.377 4.389 RESID 193 (H): CA 56.349 56.349 55.999 0.350 RESID 193 (H): CB 31.613 31.613 31.890 -0.277 RESID 193 (H): H 10.227 10.227 8.902 1.325 RESID 194 (L): N 128.500 128.500 127.206 1.294 RESID 194 (L): C 170.268 170.268 175.210 -4.942 RESID 194 (L): CA 54.139 54.139 53.932 0.207 RESID 194 (L): CB 44.036 44.036 43.242 0.794 RESID 194 (L): H 7.784 7.784 7.793 -0.009 RESID 195 (S): N 122.195 122.195 122.228 -0.033 RESID 195 (S): C 174.740 174.740 173.270 1.470 RESID 195 (S): CA 56.814 56.814 56.249 0.565 RESID 195 (S): CB 66.260 66.260 66.051 0.209 RESID 195 (S): H 9.042 9.042 8.990 0.052 RESID 196 (Y): N 124.809 124.809 129.343 -4.534 RESID 196 (Y): C 172.439 172.439 175.273 -2.834 RESID 196 (Y): CA 57.019 57.019 56.631 0.388 RESID 196 (Y): CB 39.817 39.817 38.868 0.949 RESID 196 (Y): H 8.657 8.657 8.854 -0.197 RESID 197 (G): N 114.111 114.111 114.736 -0.625 RESID 197 (G): C 176.113 176.113 173.917 2.196 RESID 197 (G): CA 45.492 45.492 44.387 1.105 RESID 197 (G): H 8.030 8.030 8.135 -0.105 RESID 200 (S): N 113.158 113.158 115.637 -2.479 RESID 200 (S): C 172.661 172.661 171.981 0.680 RESID 200 (S): CA 56.890 56.890 56.247 0.643 RESID 200 (S): CB 65.522 65.522 65.199 0.323 RESID 200 (S): H 6.893 6.893 7.151 -0.258 RESID 201 (W): N 122.521 122.521 119.761 2.760 RESID 201 (W): C 171.813 171.813 175.990 -4.177 RESID 201 (W): CA 56.990 56.990 56.041 0.949 RESID 201 (W): CB 31.501 31.501 31.924 -0.423 RESID 201 (W): H 8.243 8.243 8.150 0.093 RESID 202 (H): N 121.171 121.171 118.580 2.591 RESID 202 (H): C 173.805 173.805 173.666 0.139 RESID 202 (H): CA 55.169 55.169 54.819 0.350 RESID 202 (H): CB 32.254 32.254 34.077 -1.823 RESID 202 (H): H 9.383 9.383 9.347 0.036 RESID 203 (V): N 119.943 119.943 121.489 -1.546 RESID 203 (V): C 172.439 172.439 174.509 -2.070 RESID 203 (V): CA 58.683 58.683 59.697 -1.014 RESID 203 (V): CB 33.957 33.957 34.606 -0.649 RESID 203 (V): H 8.649 8.649 8.847 -0.198 RESID 204 (D): N 127.907 127.907 125.967 1.940 RESID 204 (D): C 173.162 173.162 173.776 -0.614 RESID 204 (D): CA 53.545 53.545 52.980 0.565 RESID 204 (D): CB 42.169 42.169 44.205 -2.036 RESID 204 (D): H 9.822 9.822 9.018 0.804 RESID 205 (A): N 121.047 121.047 121.165 -0.118 RESID 205 (A): C 172.754 172.754 176.238 -3.484 RESID 205 (A): CA 50.147 50.147 50.611 -0.464 RESID 205 (A): CB 19.642 19.642 19.424 0.218 RESID 205 (A): H 9.176 9.176 8.433 0.743 RESID 206 (A): N 127.318 127.318 126.313 1.005 RESID 206 (A): C 176.465 176.465 175.916 0.549 RESID 206 (A): CA 50.609 50.609 50.240 0.369 RESID 206 (A): CB 23.819 23.819 21.804 2.015 RESID 206 (A): H 9.088 9.088 8.011 1.077 RESID 207 (F): N 117.878 117.878 117.010 0.868 RESID 207 (F): C 176.576 176.576 175.737 0.839 RESID 207 (F): CA 59.714 59.714 58.644 1.070 RESID 207 (F): CB 38.239 38.239 38.645 -0.406 RESID 207 (F): H 8.953 8.953 8.406 0.547 RESID 208 (Q): N 117.531 117.531 117.129 0.402 RESID 208 (Q): C 175.166 175.166 175.264 -0.098 RESID 208 (Q): CA 55.096 55.096 54.022 1.074 RESID 208 (Q): CB 30.437 30.437 31.115 -0.678 RESID 208 (Q): H 6.613 6.613 7.736 -1.123 RESID 209 (Q): N 117.318 117.318 122.002 -4.684 RESID 209 (Q): C 173.162 173.162 175.689 -2.527 RESID 209 (Q): CA 56.217 56.217 56.902 -0.685 RESID 209 (Q): CB 29.912 29.912 29.427 0.485 RESID 209 (Q): H 8.108 8.108 8.306 -0.198 RESID 210 (T): N 116.616 116.616 113.564 3.052 RESID 210 (T): C 176.150 176.150 172.790 3.360 RESID 210 (T): CA 62.848 62.848 62.023 0.825 RESID 210 (T): CB 73.244 73.244 70.566 2.678 RESID 210 (T): H 6.641 6.641 8.316 -1.675 RESID 211 (L): N 126.776 126.776 127.242 -0.466 RESID 211 (L): C 171.418 171.418 175.710 -4.292 RESID 211 (L): CA 55.012 55.012 54.824 0.188 RESID 211 (L): CB 41.627 41.627 42.281 -0.654 RESID 211 (L): H 8.418 8.418 8.413 0.005 RESID 212 (W): N 124.678 124.678 124.595 0.083 RESID 212 (W): C 175.742 175.742 175.984 -0.242 RESID 212 (W): CA 56.052 56.052 55.575 0.477 RESID 212 (W): CB 31.169 31.169 32.824 -1.655 RESID 212 (W): H 9.462 9.462 9.186 0.276 RESID 213 (S): N 118.197 118.197 117.442 0.755 RESID 213 (S): C 175.575 175.575 174.056 1.519 RESID 213 (S): CA 57.141 57.141 56.207 0.934 RESID 213 (S): CB 64.800 64.800 63.093 1.707 RESID 213 (S): H 9.642 9.642 9.344 0.298 RESID 214 (V): N 125.581 125.581 129.882 -4.301 RESID 214 (V): C 174.183 174.183 174.613 -0.430 RESID 214 (V): CA 61.398 61.398 61.931 -0.533 RESID 214 (V): CB 32.502 32.502 31.593 0.909 RESID 214 (V): H 8.433 8.433 8.529 -0.096 RESID 215 (A): N 130.074 130.074 131.260 -1.186 RESID 215 (A): C 174.647 174.647 174.301 0.346 RESID 215 (A): CA 49.058 49.058 48.474 0.584 RESID 215 (A): CB 20.299 20.299 20.397 -0.098 RESID 215 (A): H 8.572 8.572 8.361 0.211 N HA C CA CB H RESID 14 (L): -1.254 ----- -0.345 -0.019 2.138 -0.665 RESID 15 (R): -1.476 ----- -1.571 1.208 1.882 0.464 RESID 16 (T): -1.804 ----- 0.902 0.125 -0.326 0.371 RESID 17 (D): -2.454 ----- 0.494 1.013 -0.390 0.331 RESID 18 (D): 0.637 ----- 0.300 1.391 -0.419 0.429 RESID 19 (E): -2.644 ----- -0.978 -1.329 0.371 -0.398 RESID 20 (V): -3.287 ----- 3.178 0.146 0.488 0.574 RESID 21 (V): 0.278 ----- -0.191 0.918 -0.199 -0.307 RESID 22 (L): 0.302 ----- -1.108 1.373 0.572 1.175 RESID 23 (Q): -2.564 ----- 0.269 -0.331 0.315 0.451 RESID 24 (C): 1.011 ----- 0.780 -1.319 -0.555 -0.117 RESID 25 (T): -4.453 ----- -1.522 -1.572 1.345 -0.161 RESID 26 (A): -2.078 ----- -2.451 0.432 1.508 -0.010 RESID 27 (T): -2.338 ----- -0.835 0.247 -1.155 -0.150 RESID 28 (I): 0.874 ----- -0.644 -1.044 -0.619 -0.302 RESID 29 (H): 0.152 ----- 0.975 0.062 -0.278 0.725 RESID 31 (E): 1.060 ----- 1.276 -0.094 -0.912 0.320 RESID 32 (Q): -2.581 ----- 0.470 0.088 -1.458 -0.093 RESID 33 (Q): 2.568 ----- 2.235 0.041 -0.680 -0.042 RESID 34 (K): 3.999 ----- -1.765 0.645 -2.759 0.117 RESID 35 (L): 2.284 ----- 0.169 0.079 -1.135 0.268 RESID 36 (C): -3.306 ----- 1.647 0.550 0.534 0.184 RESID 37 (L): 0.242 ----- -0.875 0.859 0.309 -0.119 RESID 38 (A): -1.217 ----- -0.662 1.210 1.837 0.322 RESID 39 (A): -3.123 ----- -0.053 -0.192 -0.465 -0.873 RESID 40 (E): 1.953 ----- 0.488 0.922 -0.619 -0.057 RESID 41 (G): 0.257 ----- 3.497 0.152 ----- -0.094 RESID 43 (G): -4.337 ----- 1.731 -0.391 ----- 0.491 RESID 44 (N): -5.673 ----- -1.498 1.657 0.555 -0.671 RESID 45 (R): 3.548 ----- -0.722 -1.211 4.135 0.217 RESID 46 (L): 5.013 ----- -0.357 0.245 -0.314 0.578 RESID 47 (C): -1.248 ----- 1.728 -3.576 3.778 0.453 RESID 48 (F): -4.050 ----- -2.743 1.522 3.024 0.090 RESID 49 (L): 2.952 ----- 0.126 -0.555 -2.670 0.240 RESID 50 (E): 0.351 ----- 2.252 2.439 -3.042 -0.042 RESID 51 (S): -2.359 ----- 2.214 -0.788 -0.234 -0.367 RESID 52 (T): -0.021 ----- 0.168 1.780 -0.723 0.087 RESID 65 (C): -2.740 ----- 2.549 1.761 3.038 -0.176 RESID 66 (T): -5.825 ----- 6.917 -0.138 0.099 -0.412 RESID 67 (F): 1.004 ----- 0.225 -0.410 -1.131 0.201 RESID 68 (V): 2.349 ----- -1.785 0.186 0.063 1.336 RESID 69 (L): -1.734 ----- -0.787 -1.462 0.311 -0.538 RESID 70 (E): 8.017 ----- -2.092 0.501 1.377 0.295 RESID 71 (Q): -6.768 ----- 1.114 -0.544 0.326 -0.290 RESID 72 (S): -0.484 ----- 0.432 0.115 0.890 -0.264 RESID 73 (L): 2.936 ----- -2.307 0.380 0.422 0.749 RESID 74 (S): 0.592 ----- 1.749 -0.100 0.108 0.096 RESID 75 (V): -1.157 ----- -3.208 0.029 -0.284 0.025 RESID 76 (R): -1.170 ----- 0.166 -0.450 -0.552 -0.272 RESID 77 (A): 1.247 ----- -1.176 0.249 0.114 0.094 RESID 78 (L): 0.960 ----- 2.335 0.588 -0.782 0.003 RESID 79 (Q): -0.667 ----- -0.516 0.017 -1.114 0.221 RESID 80 (E): -0.368 ----- 1.094 0.502 0.045 0.065 RESID 81 (M): 1.876 ----- -0.221 0.335 -0.158 -0.100 RESID 82 (L): 0.436 ----- 0.477 0.625 -0.883 0.527 RESID 83 (A): -0.569 ----- -0.382 -0.665 -0.340 -0.329 RESID 84 (N): 0.403 ----- 2.604 -0.611 0.636 -0.372 RESID 85 (T): 1.180 ----- 0.502 0.726 1.718 0.223 RESID 86 (V): 1.975 ----- -2.719 -2.018 1.188 0.516 RESID 87 (E): 5.976 ----- -0.173 -0.427 -0.502 0.022 RESID 88 (K): 3.003 ----- 1.825 1.689 -2.221 0.698 RESID 89 (S): 0.024 ----- 3.214 1.042 -0.249 -0.361 RESID 90 (E): 2.093 ----- -1.387 1.310 -2.199 0.967 RESID 91 (G): -3.508 ----- 2.621 0.928 ----- -0.343 RESID 92 (Q): 1.043 ----- -2.332 -0.648 0.505 -0.110 RESID 93 (V): 4.303 ----- 0.608 0.328 0.562 0.656 RESID 94 (D): 0.894 ----- -0.411 -0.558 1.097 -0.191 RESID 95 (V): 2.337 ----- 0.120 1.939 -0.219 0.659 RESID 96 (E): 0.557 ----- -0.014 -0.066 -0.961 -0.037 RESID 97 (K): 3.164 ----- 1.132 0.907 -0.517 -0.166 RESID 98 (W): -0.273 ----- 0.505 0.711 0.319 -0.181 RESID 99 (K): -0.385 ----- -1.724 0.358 0.523 -0.125 RESID 100 (F): 0.036 ----- 1.794 -0.091 -0.230 0.302 RESID 101 (M): 0.762 ----- -0.075 -0.340 -0.646 0.046 RESID 102 (M): 1.199 ----- 1.049 -1.352 -0.157 -0.363 RESID 103 (K): 0.792 ----- -1.170 -1.198 -0.588 -0.124 RESID 104 (T): -0.074 ----- 3.133 -0.964 0.638 -0.086 RESID 105 (A): 0.095 ----- -3.021 -1.078 0.237 0.175 RESID 106 (Q): 0.803 ----- 0.257 -0.923 0.272 -0.166 RESID 107 (G): -0.484 ----- 2.472 0.152 ----- 0.034 RESID 108 (G): -0.360 ----- 0.873 -0.310 ----- -0.065 RESID 109 (G): 1.420 ----- 0.237 -0.083 ----- 0.624 RESID 110 (H): 0.339 ----- -0.235 -2.182 0.210 -0.320 RESID 111 (R): 4.847 ----- -0.173 1.129 -2.364 0.201 RESID 112 (T): 1.796 ----- 1.802 0.306 -0.392 0.143 RESID 113 (L): 3.921 ----- -1.128 1.878 -1.083 -0.314 RESID 114 (L): -3.188 ----- -1.356 -0.882 -1.843 -1.705 RESID 115 (Y): -2.434 ----- 0.038 1.802 0.303 0.069 RESID 116 (G): 2.138 ----- 4.169 0.130 ----- 0.621 RESID 117 (H): 0.496 ----- 1.649 0.306 1.946 0.210 RESID 118 (A): -5.649 ----- -2.320 -1.045 2.013 0.542 RESID 120 (L): -4.468 ----- -1.376 3.331 -4.478 0.464 RESID 121 (L): -8.071 ----- -4.352 -0.865 0.677 -0.050 RESID 122 (R): -1.421 ----- 1.003 0.405 1.231 0.277 RESID 123 (H): 3.733 ----- 0.267 0.112 1.153 1.145 RESID 124 (S): 2.514 ----- -0.044 0.053 0.110 -0.164 RESID 125 (Y): -1.118 ----- 4.173 0.761 0.190 1.333 RESID 126 (S): -3.361 ----- 1.217 0.390 0.904 -0.795 RESID 127 (G): 3.932 ----- 2.013 0.116 ----- -0.080 RESID 128 (M): -0.182 ----- -1.920 -0.869 1.707 0.142 RESID 129 (Y): 2.208 ----- -2.919 1.493 -0.340 0.445 RESID 130 (L): -1.917 ----- 0.206 -0.003 0.647 -0.735 RESID 131 (C): -0.800 ----- 4.584 -0.424 0.815 0.022 RESID 132 (C): -2.529 ----- -1.679 2.326 1.477 -0.193 RESID 133 (L): 3.711 ----- -3.378 -0.217 -1.498 0.618 RESID 134 (S): -1.677 ----- 1.249 -0.850 1.151 -0.369 RESID 135 (T): -0.952 ----- -0.162 -0.419 -0.113 -0.118 RESID 136 (S): -4.599 ----- -1.124 -3.720 0.867 -0.546 RESID 137 (R): 8.714 ----- 0.153 -0.045 0.146 1.017 RESID 138 (S): 10.224 ----- 2.130 3.823 -1.031 -0.285 RESID 140 (T): 0.772 ----- 0.480 -0.272 -0.461 0.006 RESID 141 (D): 1.525 ----- -0.272 0.483 -1.926 0.315 RESID 142 (K): 2.704 ----- -0.497 1.081 -2.648 -0.027 RESID 143 (L): -2.179 ----- 0.328 -2.301 -0.258 -0.056 RESID 144 (A): 8.051 ----- 0.620 1.065 -0.591 0.040 RESID 145 (F): 2.750 ----- 1.236 -0.474 1.460 -0.036 RESID 146 (D): -0.101 ----- 0.779 0.121 -0.862 -0.253 RESID 147 (V): -2.925 ----- -1.240 -0.615 2.306 -0.481 RESID 148 (G): -1.513 ----- 2.988 1.818 ----- -0.155 RESID 149 (L): 1.551 ----- -4.356 -0.367 -1.595 0.153 RESID 150 (Q): -0.720 ----- 1.348 -0.421 0.267 0.464 RESID 151 (E): -2.439 ----- -0.667 0.800 0.761 0.379 RESID 152 (D): -0.958 ----- -0.114 -0.365 0.323 -0.042 RESID 153 (T): 3.517 ----- 1.244 -0.146 -0.404 -0.135 RESID 154 (T): 0.411 ----- 0.247 -0.800 0.785 0.099 RESID 155 (G): -6.021 ----- 2.039 0.006 ----- -0.428 RESID 156 (E): -2.258 ----- -4.256 2.449 0.863 -0.080 RESID 157 (A): -5.346 ----- -0.720 0.506 0.631 -0.305 RESID 158 (C): -0.024 ----- 6.362 -1.095 1.177 -0.277 RESID 165 (A): -6.124 ----- -0.928 -1.374 1.197 -0.428 RESID 166 (S): -2.034 ----- 2.726 -0.634 0.611 0.055 RESID 167 (K): 2.791 ----- -2.093 -1.596 -1.153 -0.248 RESID 168 (Q): 0.439 ----- 0.229 -0.026 -0.070 0.427 RESID 169 (R): -1.931 ----- 0.800 -1.876 1.935 -0.470 RESID 170 (S): -0.194 ----- 0.700 0.241 -0.439 -0.156 RESID 171 (E): -0.313 ----- -4.375 1.797 0.009 -0.005 RESID 172 (G): -1.558 ----- 3.148 0.511 ----- -0.413 RESID 173 (E): -1.623 ----- -2.746 -0.533 0.243 -0.028 RESID 174 (K): -0.564 ----- -1.478 0.419 1.381 -0.236 RESID 175 (V): -2.542 ----- 1.353 1.060 -0.918 -0.706 RESID 176 (R): -0.017 ----- -0.833 1.053 -1.376 -0.732 RESID 177 (V): -0.945 ----- 0.669 0.702 0.056 0.116 RESID 179 (D): -0.547 ----- -1.079 -0.136 -1.018 -0.108 RESID 180 (D): -1.638 ----- -1.279 -0.303 1.242 0.015 RESID 181 (L): -2.114 ----- -1.526 0.653 0.843 0.634 RESID 185 (S): 0.608 ----- 0.208 -0.587 -0.258 0.161 RESID 186 (V): 4.318 ----- 0.024 0.107 -0.380 0.126 RESID 187 (S): -4.062 ----- 1.449 -0.030 -1.404 -1.056 RESID 188 (S): -0.759 ----- 3.277 0.401 2.594 0.402 RESID 189 (E): 0.144 ----- 0.249 0.501 0.181 -0.444 RESID 190 (R): -0.744 ----- -2.047 -0.299 -0.840 -1.364 RESID 191 (Y): -2.660 ----- -2.953 -1.269 0.004 -0.094 RESID 192 (L): -1.099 ----- 0.668 2.806 0.721 0.063 RESID 193 (H): 8.759 ----- 4.389 0.350 -0.277 1.325 RESID 194 (L): 1.294 ----- -4.942 0.207 0.794 -0.009 RESID 195 (S): -0.033 ----- 1.470 0.565 0.209 0.052 RESID 196 (Y): -4.534 ----- -2.834 0.388 0.949 -0.197 RESID 197 (G): -0.625 ----- 2.196 1.105 ----- -0.105 RESID 200 (S): -2.479 ----- 0.680 0.643 0.323 -0.258 RESID 201 (W): 2.760 ----- -4.177 0.949 -0.423 0.093 RESID 202 (H): 2.591 ----- 0.139 0.350 -1.823 0.036 RESID 203 (V): -1.546 ----- -2.070 -1.014 -0.649 -0.198 RESID 204 (D): 1.940 ----- -0.614 0.565 -2.036 0.804 RESID 205 (A): -0.118 ----- -3.484 -0.464 0.218 0.743 RESID 206 (A): 1.005 ----- 0.549 0.369 2.015 1.077 RESID 207 (F): 0.868 ----- 0.839 1.070 -0.406 0.547 RESID 208 (Q): 0.402 ----- -0.098 1.074 -0.678 -1.123 RESID 209 (Q): -4.684 ----- -2.527 -0.685 0.485 -0.198 RESID 210 (T): 3.052 ----- 3.360 0.825 2.678 -1.675 RESID 211 (L): -0.466 ----- -4.292 0.188 -0.654 0.005 RESID 212 (W): 0.083 ----- -0.242 0.477 -1.655 0.276 RESID 213 (S): 0.755 ----- 1.519 0.934 1.707 0.298 RESID 214 (V): -4.301 ----- -0.430 -0.533 0.909 -0.096 RESID 215 (A): -1.186 ----- 0.346 0.584 -0.098 0.211 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 175 Average Difference: 0.091 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.005 ppm Count: 175 Average Difference: -0.068 +/- 2.010 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 175 Average Difference: -0.149 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 163 Average Difference: -0.070 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 175 Average Difference: -0.026 +/- 0.482 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.075 0.926 RESID 13 (F): C 174.608 174.608 175.861 -1.253 RESID 13 (F): CA 56.445 56.445 55.596 0.849 RESID 13 (F): CB 41.650 41.650 41.943 -0.293 RESID 13 (F): H 8.209 8.209 8.256 -0.047 RESID 14 (L): N 122.475 122.475 123.730 -1.255 RESID 14 (L): C 175.630 175.630 176.093 -0.463 RESID 14 (L): CA 55.024 55.024 54.983 0.041 RESID 14 (L): CB 43.987 43.987 42.019 1.968 RESID 14 (L): H 8.264 8.264 8.969 -0.705 RESID 15 (R): N 121.510 121.510 123.010 -1.500 RESID 15 (R): C 175.630 175.630 177.277 -1.647 RESID 15 (R): CA 54.007 54.007 52.770 1.237 RESID 15 (R): CB 34.536 34.536 32.800 1.736 RESID 15 (R): H 8.653 8.653 8.329 0.324 RESID 16 (T): N 110.840 110.840 114.017 -3.177 RESID 16 (T): C 175.946 175.946 175.282 0.664 RESID 16 (T): CA 62.950 62.950 63.417 -0.467 RESID 16 (T): CB 69.276 69.276 69.747 -0.471 RESID 16 (T): H 8.815 8.815 8.527 0.288 RESID 17 (D): N 114.036 114.036 118.620 -4.584 RESID 17 (D): C 175.686 175.686 174.908 0.778 RESID 17 (D): CA 57.735 57.735 56.061 1.674 RESID 17 (D): CB 39.928 39.928 40.024 -0.096 RESID 17 (D): H 9.241 9.241 8.875 0.366 RESID 18 (D): N 122.062 122.062 122.219 -0.157 RESID 18 (D): C 175.946 175.946 175.749 0.197 RESID 18 (D): CA 56.214 56.214 55.217 0.997 RESID 18 (D): CB 40.985 40.985 41.408 -0.423 RESID 18 (D): H 8.035 8.035 7.629 0.406 RESID 19 (E): N 122.006 122.006 123.790 -1.784 RESID 19 (E): C 175.055 175.055 176.074 -1.019 RESID 19 (E): CA 55.262 55.262 56.382 -1.120 RESID 19 (E): CB 30.712 30.712 30.490 0.222 RESID 19 (E): H 8.274 8.274 8.621 -0.347 RESID 20 (V): N 118.214 118.214 121.643 -3.429 RESID 20 (V): C 176.855 176.855 173.680 3.175 RESID 20 (V): CA 59.054 59.054 58.901 0.153 RESID 20 (V): CB 36.780 36.780 36.298 0.481 RESID 20 (V): H 9.779 9.779 9.218 0.561 RESID 21 (V): N 115.443 115.443 115.299 0.144 RESID 21 (V): C 173.830 173.830 173.969 -0.139 RESID 21 (V): CA 60.308 60.308 59.340 0.968 RESID 21 (V): CB 34.625 34.625 34.945 -0.320 RESID 21 (V): H 8.167 8.167 8.501 -0.334 RESID 22 (L): N 128.072 128.072 127.400 0.672 RESID 22 (L): C 174.858 174.858 175.962 -1.104 RESID 22 (L): CA 55.656 55.656 54.229 1.427 RESID 22 (L): CB 42.545 42.545 42.042 0.502 RESID 22 (L): H 10.103 10.103 8.913 1.190 RESID 23 (Q): N 120.609 120.609 123.151 -2.542 RESID 23 (Q): C 175.500 175.500 175.259 0.241 RESID 23 (Q): CA 53.710 53.710 54.036 -0.326 RESID 23 (Q): CB 33.697 33.697 33.396 0.301 RESID 23 (Q): H 9.119 9.119 8.727 0.392 RESID 24 (C): N 118.659 118.659 116.798 1.861 RESID 24 (C): C 174.443 174.443 173.571 0.872 RESID 24 (C): CA 55.261 55.261 56.799 -1.538 RESID 24 (C): CB 30.302 30.302 30.784 -0.482 RESID 24 (C): H 8.993 8.993 9.113 -0.120 RESID 25 (T): N 116.266 116.266 119.764 -3.498 RESID 25 (T): C 172.457 172.457 173.761 -1.304 RESID 25 (T): CA 61.858 61.858 62.760 -0.902 RESID 25 (T): CB 70.271 70.271 69.309 0.962 RESID 25 (T): H 8.480 8.480 8.571 -0.091 RESID 26 (A): N 129.739 129.739 131.289 -1.550 RESID 26 (A): C 172.717 172.717 175.254 -2.537 RESID 26 (A): CA 50.642 50.642 50.043 0.599 RESID 26 (A): CB 21.315 21.315 19.813 1.502 RESID 26 (A): H 8.590 8.590 8.692 -0.102 RESID 27 (T): N 116.574 116.574 118.769 -2.195 RESID 27 (T): C 173.181 173.181 173.760 -0.579 RESID 27 (T): CA 61.919 61.919 61.536 0.383 RESID 27 (T): CB 69.696 69.696 70.485 -0.789 RESID 27 (T): H 8.110 8.110 8.285 -0.175 RESID 28 (I): N 126.342 126.342 125.450 0.892 RESID 28 (I): C 173.793 173.793 174.466 -0.673 RESID 28 (I): CA 60.407 60.407 61.486 -1.079 RESID 28 (I): CB 39.536 39.536 40.440 -0.903 RESID 28 (I): H 8.483 8.483 8.809 -0.326 RESID 29 (H): N 126.364 126.364 125.737 0.627 RESID 29 (H): C 175.259 175.259 174.263 0.996 RESID 29 (H): CA 57.174 57.174 57.159 0.015 RESID 29 (H): CB 28.029 28.029 28.308 -0.279 RESID 29 (H): H 9.110 9.110 8.378 0.732 RESID 31 (E): N 120.962 120.962 119.432 1.530 RESID 31 (E): C 175.575 175.575 174.236 1.339 RESID 31 (E): CA 55.394 55.394 55.358 0.036 RESID 31 (E): CB 31.576 31.576 32.985 -1.409 RESID 31 (E): H 8.047 8.047 7.759 0.288 RESID 32 (Q): N 123.171 123.171 123.524 -0.353 RESID 32 (Q): C 175.185 175.185 174.393 0.792 RESID 32 (Q): CA 54.496 54.496 54.713 -0.217 RESID 32 (Q): CB 30.054 30.054 31.779 -1.725 RESID 32 (Q): H 8.646 8.646 8.657 -0.011 RESID 33 (Q): N 123.530 123.530 121.042 2.488 RESID 33 (Q): C 175.667 175.667 173.478 2.189 RESID 33 (Q): CA 54.616 54.616 54.654 -0.038 RESID 33 (Q): CB 31.748 31.748 32.737 -0.989 RESID 33 (Q): H 8.839 8.839 8.897 -0.058 RESID 34 (K): N 124.601 124.601 120.762 3.839 RESID 34 (K): C 173.812 173.812 175.702 -1.890 RESID 34 (K): CA 55.755 55.755 55.151 0.605 RESID 34 (K): CB 32.712 32.712 35.233 -2.521 RESID 34 (K): H 8.589 8.589 8.466 0.123 RESID 35 (L): N 126.071 126.071 123.876 2.195 RESID 35 (L): C 175.445 175.445 175.280 0.165 RESID 35 (L): CA 53.347 53.347 53.267 0.080 RESID 35 (L): CB 44.943 44.943 46.107 -1.164 RESID 35 (L): H 8.794 8.794 8.672 0.122 RESID 36 (C): N 118.373 118.373 121.603 -3.230 RESID 36 (C): C 176.057 176.057 174.348 1.709 RESID 36 (C): CA 57.174 57.174 56.708 0.466 RESID 36 (C): CB 30.306 30.306 29.894 0.412 RESID 36 (C): H 9.042 9.042 8.835 0.207 RESID 37 (L): N 129.256 129.256 128.678 0.578 RESID 37 (L): C 174.090 174.090 174.978 -0.888 RESID 37 (L): CA 56.349 56.349 55.367 0.982 RESID 37 (L): CB 42.689 42.689 42.330 0.360 RESID 37 (L): H 8.811 8.811 8.929 -0.118 RESID 38 (A): N 127.229 127.229 128.662 -1.433 RESID 38 (A): C 174.517 174.517 175.171 -0.654 RESID 38 (A): CA 50.609 50.609 49.383 1.226 RESID 38 (A): CB 24.141 24.141 22.181 1.960 RESID 38 (A): H 8.879 8.879 8.550 0.329 RESID 39 (A): N 117.076 117.076 120.278 -3.202 RESID 39 (A): C 174.665 174.665 174.780 -0.115 RESID 39 (A): CA 51.500 51.500 51.649 -0.149 RESID 39 (A): CB 20.996 20.996 21.463 -0.467 RESID 39 (A): H 6.837 6.837 7.649 -0.812 RESID 40 (E): N 119.966 119.966 118.523 1.443 RESID 40 (E): C 176.205 176.205 175.628 0.577 RESID 40 (E): CA 55.950 55.950 54.902 1.048 RESID 40 (E): CB 31.836 31.836 32.458 -0.622 RESID 40 (E): H 8.413 8.413 8.501 -0.088 RESID 41 (G): N 108.646 108.646 108.400 0.246 RESID 41 (G): C 176.892 176.892 173.363 3.529 RESID 41 (G): CA 45.628 45.628 45.398 0.230 RESID 41 (G): H 8.463 8.463 8.567 -0.104 RESID 43 (G): N 109.557 109.557 113.785 -4.228 RESID 43 (G): C 176.465 176.465 174.626 1.839 RESID 43 (G): CA 45.397 45.397 45.630 -0.233 RESID 43 (G): H 8.510 8.510 7.844 0.666 RESID 44 (N): N 116.850 116.850 122.265 -5.415 RESID 44 (N): C 173.830 173.830 175.328 -1.498 RESID 44 (N): CA 54.184 54.184 52.677 1.507 RESID 44 (N): CB 38.252 38.252 37.644 0.608 RESID 44 (N): H 8.028 8.028 8.672 -0.644 RESID 45 (R): N 118.226 118.226 114.460 3.766 RESID 45 (R): C 174.072 174.072 174.777 -0.705 RESID 45 (R): CA 56.077 56.077 57.185 -1.108 RESID 45 (R): CB 31.231 31.231 27.024 4.207 RESID 45 (R): H 7.759 7.759 7.512 0.247 RESID 46 (L): N 124.643 124.643 119.738 4.905 RESID 46 (L): C 176.447 176.447 177.003 -0.556 RESID 46 (L): CA 54.667 54.667 54.328 0.339 RESID 46 (L): CB 42.605 42.605 42.862 -0.257 RESID 46 (L): H 8.695 8.695 8.002 0.693 RESID 47 (C): N 119.241 119.241 121.178 -1.937 RESID 47 (C): C 176.651 176.651 175.077 1.574 RESID 47 (C): CA 55.885 55.885 59.204 -3.319 RESID 47 (C): CB 31.112 31.112 26.591 4.521 RESID 47 (C): H 9.007 9.007 8.550 0.457 RESID 48 (F): N 114.081 114.081 118.728 -4.647 RESID 48 (F): C 170.342 170.342 173.084 -2.742 RESID 48 (F): CA 57.405 57.405 55.850 1.555 RESID 48 (F): CB 43.263 43.263 40.207 3.056 RESID 48 (F): H 8.647 8.647 8.529 0.118 RESID 49 (L): N 122.287 122.287 119.150 3.137 RESID 49 (L): C 176.236 176.236 176.122 0.114 RESID 49 (L): CA 53.285 53.285 53.778 -0.493 RESID 49 (L): CB 42.907 42.907 45.604 -2.697 RESID 49 (L): H 9.108 9.108 8.829 0.279 RESID 50 (E): N 123.206 123.206 122.651 0.555 RESID 50 (E): C 177.671 177.671 175.635 2.036 RESID 50 (E): CA 57.084 57.084 54.665 2.419 RESID 50 (E): CB 30.123 30.123 33.116 -2.993 RESID 50 (E): H 8.834 8.834 8.755 0.079 RESID 51 (S): N 118.500 118.500 121.418 -2.918 RESID 51 (S): C 176.706 176.706 175.135 1.571 RESID 51 (S): CA 58.560 58.560 58.335 0.225 RESID 51 (S): CB 63.979 63.979 64.251 -0.272 RESID 51 (S): H 8.461 8.461 8.813 -0.352 RESID 52 (T): N 116.205 116.205 113.695 2.510 RESID 52 (T): C 174.808 174.808 174.271 0.537 RESID 52 (T): CA 61.891 61.891 59.883 2.008 RESID 52 (T): CB 70.076 70.076 70.872 -0.796 RESID 52 (T): H 8.199 8.199 8.084 0.115 RESID 65 (C): N 117.553 117.553 120.357 -2.804 RESID 65 (C): C 176.948 176.948 174.298 2.650 RESID 65 (C): CA 57.900 57.900 56.179 1.721 RESID 65 (C): CB 30.290 30.290 27.245 3.045 RESID 65 (C): H 7.539 7.539 7.727 -0.188 RESID 66 (T): N 113.614 113.614 119.617 -6.003 RESID 66 (T): C 180.325 180.325 173.313 7.012 RESID 66 (T): CA 63.399 63.399 63.474 -0.075 RESID 66 (T): CB 69.281 69.281 69.202 0.079 RESID 66 (T): H 6.851 6.851 7.137 -0.286 RESID 67 (F): N 126.248 126.248 125.532 0.716 RESID 67 (F): C 174.424 174.424 174.043 0.381 RESID 67 (F): CA 56.184 56.184 56.747 -0.563 RESID 67 (F): CB 43.291 43.291 44.241 -0.950 RESID 67 (F): H 9.603 9.603 9.401 0.202 RESID 68 (V): N 121.310 121.310 119.160 2.150 RESID 68 (V): C 173.719 173.719 175.594 -1.875 RESID 68 (V): CA 60.935 60.935 61.049 -0.114 RESID 68 (V): CB 34.522 34.522 33.994 0.528 RESID 68 (V): H 9.968 9.968 8.660 1.308 RESID 69 (L): N 127.011 127.011 128.788 -1.777 RESID 69 (L): C 177.152 177.152 177.839 -0.687 RESID 69 (L): CA 53.083 53.083 54.546 -1.463 RESID 69 (L): CB 39.652 39.652 39.290 0.362 RESID 69 (L): H 8.135 8.135 8.694 -0.559 RESID 70 (E): N 129.683 129.683 121.531 8.152 RESID 70 (E): C 174.869 174.869 176.657 -1.788 RESID 70 (E): CA 59.747 59.747 59.500 0.247 RESID 70 (E): CB 31.291 31.291 29.966 1.325 RESID 70 (E): H 8.654 8.654 8.371 0.283 RESID 71 (Q): N 110.287 110.287 116.587 -6.300 RESID 71 (Q): C 176.094 176.094 175.290 0.804 RESID 71 (Q): CA 54.030 54.030 54.378 -0.348 RESID 71 (Q): CB 33.112 33.112 32.772 0.340 RESID 71 (Q): H 7.318 7.318 7.540 -0.222 RESID 72 (S): N 116.205 116.205 117.371 -1.166 RESID 72 (S): C 174.035 174.035 173.540 0.495 RESID 72 (S): CA 58.132 58.132 58.366 -0.234 RESID 72 (S): CB 64.295 64.295 63.120 1.175 RESID 72 (S): H 8.380 8.380 8.747 -0.367 RESID 73 (L): N 127.858 127.858 126.153 1.705 RESID 73 (L): C 173.701 173.701 175.629 -1.928 RESID 73 (L): CA 53.347 53.347 53.356 -0.009 RESID 73 (L): CB 45.926 45.926 44.924 1.002 RESID 73 (L): H 9.532 9.532 8.898 0.634 RESID 74 (S): N 115.724 115.724 114.444 1.280 RESID 74 (S): C 177.541 177.541 175.886 1.655 RESID 74 (S): CA 57.905 57.905 57.320 0.585 RESID 74 (S): CB 63.901 63.901 63.600 0.301 RESID 74 (S): H 8.240 8.240 8.143 0.097 RESID 75 (V): N 122.994 122.994 126.875 -3.881 RESID 75 (V): C 174.610 174.610 177.448 -2.838 RESID 75 (V): CA 67.104 67.104 66.797 0.307 RESID 75 (V): CB 30.953 30.953 31.101 -0.148 RESID 75 (V): H 9.056 9.056 8.975 0.081 RESID 76 (R): N 119.193 119.193 120.450 -1.257 RESID 76 (R): C 178.228 178.228 178.112 0.116 RESID 76 (R): CA 59.087 59.087 60.076 -0.989 RESID 76 (R): CB 29.280 29.280 29.924 -0.644 RESID 76 (R): H 8.137 8.137 7.628 0.509 RESID 77 (A): N 122.977 122.977 120.306 2.671 RESID 77 (A): C 178.506 178.506 179.737 -1.231 RESID 77 (A): CA 54.926 54.926 54.772 0.154 RESID 77 (A): CB 18.231 18.231 18.136 0.095 RESID 77 (A): H 7.699 7.699 8.090 -0.391 RESID 78 (L): N 121.115 121.115 120.157 0.958 RESID 78 (L): C 180.640 180.640 178.381 2.259 RESID 78 (L): CA 57.985 57.985 57.363 0.622 RESID 78 (L): CB 40.522 40.522 41.239 -0.716 RESID 78 (L): H 8.303 8.303 8.308 -0.005 RESID 79 (Q): N 116.873 116.873 117.363 -0.490 RESID 79 (Q): C 177.875 177.875 178.366 -0.491 RESID 79 (Q): CA 59.069 59.069 59.145 -0.076 RESID 79 (Q): CB 27.254 27.254 28.361 -1.107 RESID 79 (Q): H 8.390 8.390 8.200 0.190 RESID 80 (E): N 120.455 120.455 120.769 -0.314 RESID 80 (E): C 179.749 179.749 178.906 0.843 RESID 80 (E): CA 59.413 59.413 59.293 0.120 RESID 80 (E): CB 29.142 29.142 29.479 -0.337 RESID 80 (E): H 7.942 7.942 7.950 -0.008 RESID 81 (M): N 120.541 120.541 118.238 2.303 RESID 81 (M): C 178.599 178.599 178.922 -0.323 RESID 81 (M): CA 59.665 59.665 59.263 0.402 RESID 81 (M): CB 32.534 32.534 32.877 -0.343 RESID 81 (M): H 7.870 7.870 8.073 -0.203 RESID 82 (L): N 119.662 119.662 118.977 0.685 RESID 82 (L): C 179.638 179.638 179.098 0.540 RESID 82 (L): CA 57.669 57.669 56.969 0.700 RESID 82 (L): CB 40.783 40.783 41.643 -0.860 RESID 82 (L): H 8.488 8.488 8.030 0.458 RESID 83 (A): N 120.827 120.827 120.787 0.040 RESID 83 (A): C 179.323 179.323 179.862 -0.539 RESID 83 (A): CA 54.073 54.073 54.778 -0.705 RESID 83 (A): CB 18.326 18.326 18.140 0.186 RESID 83 (A): H 7.704 7.704 8.015 -0.311 RESID 84 (N): N 115.853 115.853 116.035 -0.182 RESID 84 (N): C 178.944 178.944 176.932 2.012 RESID 84 (N): CA 54.167 54.167 55.014 -0.847 RESID 84 (N): CB 39.465 39.465 38.766 0.699 RESID 84 (N): H 7.729 7.729 7.999 -0.270 RESID 85 (T): N 112.611 112.611 108.090 4.521 RESID 85 (T): C 175.569 175.569 175.212 0.357 RESID 85 (T): CA 63.086 63.086 62.191 0.895 RESID 85 (T): CB 70.071 70.071 68.883 1.188 RESID 85 (T): H 7.698 7.698 7.175 0.523 RESID 86 (V): N 121.812 121.812 120.182 1.630 RESID 86 (V): C 174.573 174.573 177.183 -2.610 RESID 86 (V): CA 62.811 62.811 64.029 -1.218 RESID 86 (V): CB 32.730 32.730 31.216 1.514 RESID 86 (V): H 7.874 7.874 7.276 0.598 RESID 87 (E): N 124.330 124.330 119.907 4.423 RESID 87 (E): C 176.280 176.280 177.559 -1.279 RESID 87 (E): CA 56.877 56.877 58.633 -1.756 RESID 87 (E): CB 29.852 29.852 29.700 0.152 RESID 87 (E): H 8.403 8.403 8.025 0.378 RESID 88 (K): N 122.065 122.065 115.971 6.094 RESID 88 (K): C 176.966 176.966 176.134 0.832 RESID 88 (K): CA 56.799 56.799 56.249 0.550 RESID 88 (K): CB 32.597 32.597 34.060 -1.463 RESID 88 (K): H 8.330 8.330 8.598 -0.268 RESID 89 (S): N 116.192 116.192 112.295 3.897 RESID 89 (S): C 176.865 176.865 174.792 2.073 RESID 89 (S): CA 59.008 59.008 57.497 1.511 RESID 89 (S): CB 63.765 63.765 64.619 -0.854 RESID 89 (S): H 8.247 8.247 7.758 0.489 RESID 90 (E): N 122.006 122.006 119.323 2.683 RESID 90 (E): C 174.702 174.702 176.844 -2.142 RESID 90 (E): CA 57.231 57.231 56.833 0.398 RESID 90 (E): CB 29.442 29.442 29.545 -0.103 RESID 90 (E): H 8.560 8.560 8.604 -0.044 RESID 91 (G): N 110.052 110.052 109.915 0.137 RESID 91 (G): C 177.170 177.170 174.676 2.494 RESID 91 (G): CA 45.634 45.634 46.309 -0.675 RESID 91 (G): H 8.358 8.358 8.395 -0.037 RESID 92 (Q): N 120.053 120.053 117.157 2.896 RESID 92 (Q): C 173.905 173.905 176.003 -2.098 RESID 92 (Q): CA 55.261 55.261 54.949 0.312 RESID 92 (Q): CB 29.573 29.573 29.153 0.420 RESID 92 (Q): H 8.075 8.075 8.469 -0.394 RESID 93 (V): N 123.434 123.434 115.035 8.399 RESID 93 (V): C 175.667 175.667 175.229 0.438 RESID 93 (V): CA 62.914 62.914 60.833 2.081 RESID 93 (V): CB 32.629 32.629 32.442 0.187 RESID 93 (V): H 8.370 8.370 7.357 1.013 RESID 94 (D): N 125.761 125.761 121.383 4.378 RESID 94 (D): C 175.704 175.704 175.858 -0.154 RESID 94 (D): CA 53.743 53.743 54.854 -1.111 RESID 94 (D): CB 40.771 40.771 39.780 0.991 RESID 94 (D): H 8.550 8.550 8.236 0.314 RESID 95 (V): N 125.064 125.064 123.104 1.960 RESID 95 (V): C 176.465 176.465 177.024 -0.559 RESID 95 (V): CA 65.487 65.487 63.856 1.631 RESID 95 (V): CB 31.773 31.773 31.323 0.450 RESID 95 (V): H 8.300 8.300 7.663 0.637 RESID 96 (E): N 120.880 120.880 122.059 -1.179 RESID 96 (E): C 177.523 177.523 178.019 -0.496 RESID 96 (E): CA 59.157 59.157 58.611 0.547 RESID 96 (E): CB 28.575 28.575 29.358 -0.783 RESID 96 (E): H 8.297 8.297 8.749 -0.452 RESID 97 (K): N 121.943 121.943 119.042 2.901 RESID 97 (K): C 179.434 179.434 178.850 0.584 RESID 97 (K): CA 59.186 59.186 57.721 1.466 RESID 97 (K): CB 32.036 32.036 32.177 -0.141 RESID 97 (K): H 7.979 7.979 8.194 -0.215 RESID 98 (W): N 121.420 121.420 122.135 -0.715 RESID 98 (W): C 178.673 178.673 178.667 0.006 RESID 98 (W): CA 60.176 60.176 59.981 0.195 RESID 98 (W): CB 29.340 29.340 29.058 0.282 RESID 98 (W): H 8.202 8.202 8.129 0.073 RESID 99 (K): N 118.236 118.236 118.828 -0.592 RESID 99 (K): C 177.374 177.374 178.556 -1.182 RESID 99 (K): CA 59.812 59.812 59.526 0.285 RESID 99 (K): CB 32.042 32.042 31.829 0.213 RESID 99 (K): H 8.346 8.346 8.614 -0.268 RESID 100 (F): N 120.365 120.365 120.835 -0.470 RESID 100 (F): C 179.193 179.193 177.427 1.766 RESID 100 (F): CA 60.902 60.902 61.351 -0.449 RESID 100 (F): CB 38.875 38.875 39.188 -0.313 RESID 100 (F): H 7.916 7.916 7.910 0.006 RESID 101 (M): N 121.837 121.837 120.341 1.496 RESID 101 (M): C 178.172 178.172 179.109 -0.937 RESID 101 (M): CA 58.625 58.625 57.952 0.673 RESID 101 (M): CB 32.081 32.081 31.846 0.235 RESID 101 (M): H 8.393 8.393 8.128 0.265 RESID 102 (M): N 119.901 119.901 118.829 1.072 RESID 102 (M): C 178.655 178.655 177.786 0.869 RESID 102 (M): CA 57.867 57.867 59.708 -1.841 RESID 102 (M): CB 32.414 32.414 32.594 -0.180 RESID 102 (M): H 8.174 8.174 8.672 -0.498 RESID 103 (K): N 120.555 120.555 119.714 0.841 RESID 103 (K): C 177.857 177.857 178.848 -0.991 RESID 103 (K): CA 58.592 58.592 59.361 -0.769 RESID 103 (K): CB 31.816 31.816 31.874 -0.058 RESID 103 (K): H 7.899 7.899 8.062 -0.163 RESID 104 (T): N 115.450 115.450 116.059 -0.609 RESID 104 (T): C 179.267 179.267 176.717 2.550 RESID 104 (T): CA 64.914 64.914 66.768 -1.854 RESID 104 (T): CB 69.103 69.103 68.529 0.574 RESID 104 (T): H 7.895 7.895 8.130 -0.235 RESID 105 (A): N 124.862 124.862 123.289 1.573 RESID 105 (A): C 176.057 176.057 179.426 -3.369 RESID 105 (A): CA 54.106 54.106 54.797 -0.691 RESID 105 (A): CB 18.493 18.493 18.402 0.091 RESID 105 (A): H 7.896 7.896 7.967 -0.071 RESID 106 (Q): N 117.285 117.285 117.707 -0.422 RESID 106 (Q): C 178.655 178.655 177.246 1.409 RESID 106 (Q): CA 56.913 56.913 57.451 -0.538 RESID 106 (Q): CB 29.148 29.148 30.066 -0.918 RESID 106 (Q): H 7.944 7.944 8.007 -0.063 RESID 107 (G): N 107.494 107.494 104.864 2.630 RESID 107 (G): C 177.597 177.597 173.820 3.777 RESID 107 (G): CA 45.975 45.975 45.105 0.870 RESID 107 (G): H 7.852 7.852 7.891 -0.039 RESID 108 (G): N 109.642 109.642 109.026 0.616 RESID 108 (G): C 174.740 174.740 175.028 -0.288 RESID 108 (G): CA 45.151 45.151 44.965 0.186 RESID 108 (G): H 8.313 8.313 8.218 0.095 RESID 109 (G): N 108.058 108.058 108.998 -0.940 RESID 109 (G): C 174.313 174.313 173.704 0.609 RESID 109 (G): CA 44.659 44.659 44.514 0.145 RESID 109 (G): H 8.059 8.059 7.448 0.611 RESID 110 (H): N 118.432 118.432 118.012 0.420 RESID 110 (H): C 173.348 173.348 174.557 -1.209 RESID 110 (H): CA 55.590 55.590 55.539 0.051 RESID 110 (H): CB 28.502 28.502 33.241 -4.739 RESID 110 (H): H 8.261 8.261 8.345 -0.084 RESID 111 (R): N 122.052 122.052 120.928 1.124 RESID 111 (R): C 174.908 174.908 174.571 0.337 RESID 111 (R): CA 55.233 55.233 55.097 0.136 RESID 111 (R): CB 31.125 31.125 32.637 -1.512 RESID 111 (R): H 8.597 8.597 8.941 -0.344 RESID 112 (T): N 120.248 120.248 118.057 2.191 RESID 112 (T): C 176.447 176.447 174.569 1.878 RESID 112 (T): CA 63.723 63.723 63.025 0.698 RESID 112 (T): CB 68.984 68.984 69.429 -0.445 RESID 112 (T): H 8.577 8.577 8.404 0.173 RESID 113 (L): N 130.382 130.382 126.462 3.920 RESID 113 (L): C 174.294 174.294 175.361 -1.067 RESID 113 (L): CA 56.791 56.791 54.917 1.874 RESID 113 (L): CB 41.705 41.705 42.685 -0.980 RESID 113 (L): H 8.515 8.515 8.837 -0.322 RESID 114 (L): N 118.829 118.829 122.417 -3.588 RESID 114 (L): C 175.278 175.278 176.656 -1.378 RESID 114 (L): CA 51.667 51.667 52.559 -0.892 RESID 114 (L): CB 42.454 42.454 44.150 -1.696 RESID 114 (L): H 6.454 6.454 8.173 -1.719 RESID 115 (Y): N 119.059 119.059 121.580 -2.521 RESID 115 (Y): C 177.152 177.152 177.201 -0.049 RESID 115 (Y): CA 62.452 62.452 60.686 1.766 RESID 115 (Y): CB 38.058 38.058 37.777 0.281 RESID 115 (Y): H 8.797 8.797 8.695 0.102 RESID 116 (G): N 115.795 115.795 113.623 2.172 RESID 116 (G): C 178.061 178.061 173.912 4.149 RESID 116 (G): CA 45.100 45.100 45.013 0.087 RESID 116 (G): H 9.672 9.672 9.070 0.602 RESID 117 (H): N 122.193 122.193 121.568 0.625 RESID 117 (H): C 175.463 175.463 173.775 1.688 RESID 117 (H): CA 56.119 56.119 55.767 0.352 RESID 117 (H): CB 32.293 32.293 30.398 1.895 RESID 117 (H): H 8.113 8.113 7.897 0.216 RESID 118 (A): N 120.893 120.893 126.404 -5.511 RESID 118 (A): C 173.775 173.775 176.133 -2.358 RESID 118 (A): CA 50.378 50.378 51.382 -1.004 RESID 118 (A): CB 21.646 21.646 19.570 2.076 RESID 118 (A): H 9.458 9.458 8.941 0.517 RESID 120 (L): N 119.631 119.631 124.067 -4.436 RESID 120 (L): C 173.367 173.367 174.760 -1.393 RESID 120 (L): CA 56.217 56.217 52.857 3.360 RESID 120 (L): CB 39.519 39.519 43.908 -4.389 RESID 120 (L): H 8.746 8.746 8.283 0.463 RESID 121 (L): N 118.900 118.900 127.032 -8.132 RESID 121 (L): C 171.400 171.400 175.768 -4.368 RESID 121 (L): CA 52.852 52.852 53.711 -0.859 RESID 121 (L): CB 43.452 43.452 42.723 0.729 RESID 121 (L): H 8.590 8.590 8.590 0.000 RESID 122 (R): N 123.588 123.588 125.036 -1.448 RESID 122 (R): C 176.465 176.465 175.486 0.979 RESID 122 (R): CA 54.403 54.403 54.010 0.393 RESID 122 (R): CB 32.897 32.897 31.630 1.268 RESID 122 (R): H 9.077 9.077 8.831 0.246 RESID 123 (H): N 131.440 131.440 128.053 3.387 RESID 123 (H): C 175.704 175.704 175.702 0.002 RESID 123 (H): CA 56.637 56.637 56.689 -0.052 RESID 123 (H): CB 31.261 31.261 30.034 1.227 RESID 123 (H): H 9.622 9.622 8.525 1.097 RESID 124 (S): N 127.024 127.024 124.602 2.422 RESID 124 (S): C 175.686 175.686 175.839 -0.153 RESID 124 (S): CA 62.010 62.010 62.382 -0.372 RESID 124 (S): CB 62.912 62.912 63.039 -0.127 RESID 124 (S): H 7.840 7.840 7.884 -0.044 RESID 125 (Y): N 119.708 119.708 120.780 -1.072 RESID 125 (Y): C 180.696 180.696 176.473 4.223 RESID 125 (Y): CA 60.903 60.903 60.331 0.572 RESID 125 (Y): CB 38.744 38.744 38.474 0.270 RESID 125 (Y): H 8.746 8.746 7.383 1.363 RESID 126 (S): N 110.333 110.333 112.858 -2.525 RESID 126 (S): C 176.543 176.543 175.498 1.045 RESID 126 (S): CA 59.366 59.366 59.612 -0.246 RESID 126 (S): CB 65.282 65.282 64.345 0.937 RESID 126 (S): H 7.004 7.004 8.008 -1.004 RESID 127 (G): N 113.322 113.322 109.030 4.292 RESID 127 (G): C 176.428 176.428 174.442 1.986 RESID 127 (G): CA 46.064 46.064 45.788 0.276 RESID 127 (G): H 8.181 8.181 8.340 -0.159 RESID 128 (M): N 118.598 118.598 118.876 -0.278 RESID 128 (M): C 173.200 173.200 175.150 -1.950 RESID 128 (M): CA 55.429 55.429 56.424 -0.995 RESID 128 (M): CB 35.988 35.988 34.240 1.748 RESID 128 (M): H 7.551 7.551 7.411 0.140 RESID 129 (Y): N 116.715 116.715 114.447 2.268 RESID 129 (Y): C 172.884 172.884 175.807 -2.923 RESID 129 (Y): CA 58.658 58.658 57.148 1.510 RESID 129 (Y): CB 40.914 40.914 41.226 -0.312 RESID 129 (Y): H 8.923 8.923 8.486 0.437 RESID 130 (L): N 123.061 123.061 124.948 -1.887 RESID 130 (L): C 176.677 176.677 176.487 0.190 RESID 130 (L): CA 56.311 56.311 56.264 0.047 RESID 130 (L): CB 42.909 42.909 42.384 0.525 RESID 130 (L): H 8.236 8.236 8.976 -0.740 RESID 131 (C): N 126.618 126.618 127.445 -0.827 RESID 131 (C): C 177.616 177.616 173.174 4.442 RESID 131 (C): CA 57.028 57.028 56.935 0.093 RESID 131 (C): CB 32.339 32.339 30.038 2.301 RESID 131 (C): H 9.516 9.516 9.462 0.054 RESID 132 (C): N 124.860 124.860 127.897 -3.037 RESID 132 (C): C 172.309 172.309 174.141 -1.832 RESID 132 (C): CA 59.436 59.436 57.662 1.774 RESID 132 (C): CB 27.383 27.383 26.864 0.519 RESID 132 (C): H 8.142 8.142 8.399 -0.257 RESID 133 (L): N 131.382 131.382 127.597 3.785 RESID 133 (L): C 174.035 174.035 177.314 -3.279 RESID 133 (L): CA 54.799 54.799 55.045 -0.246 RESID 133 (L): CB 41.109 41.109 42.793 -1.684 RESID 133 (L): H 9.008 9.008 8.379 0.629 RESID 134 (S): N 112.103 112.103 113.754 -1.651 RESID 134 (S): C 175.519 175.519 174.318 1.201 RESID 134 (S): CA 58.320 58.320 58.739 -0.419 RESID 134 (S): CB 63.979 63.979 62.926 1.053 RESID 134 (S): H 8.229 8.229 8.604 -0.375 RESID 135 (T): N 111.693 111.693 112.547 -0.854 RESID 135 (T): C 174.535 174.535 175.402 -0.867 RESID 135 (T): CA 60.703 60.703 60.837 -0.134 RESID 135 (T): CB 70.624 70.624 70.200 0.424 RESID 135 (T): H 7.292 7.292 7.324 -0.032 RESID 136 (S): N 117.260 117.260 122.791 -5.531 RESID 136 (S): C 173.478 173.478 175.073 -1.595 RESID 136 (S): CA 57.537 57.537 61.834 -4.297 RESID 136 (S): CB 64.593 64.593 63.749 0.844 RESID 136 (S): H 8.544 8.544 9.116 -0.572 RESID 137 (R): N 124.804 124.804 115.874 8.930 RESID 137 (R): C 175.000 175.000 175.395 -0.395 RESID 137 (R): CA 56.922 56.922 56.649 0.273 RESID 137 (R): CB 30.733 30.733 31.575 -0.842 RESID 137 (R): H 9.231 9.231 8.273 0.958 RESID 138 (S): N 126.225 126.225 113.393 12.832 RESID 138 (S): C 175.871 175.871 174.910 0.961 RESID 138 (S): CA 61.891 61.891 58.135 3.756 RESID 138 (S): CB 62.730 62.730 65.062 -2.332 RESID 138 (S): H 7.891 7.891 8.137 -0.246 RESID 140 (T): N 114.799 114.799 111.911 2.888 RESID 140 (T): C 173.756 173.756 175.857 -2.101 RESID 140 (T): CA 62.895 62.895 64.542 -1.647 RESID 140 (T): CB 69.332 69.332 68.744 0.588 RESID 140 (T): H 8.168 8.168 8.298 -0.130 RESID 141 (D): N 121.772 121.772 120.782 0.990 RESID 141 (D): C 174.795 174.795 176.857 -2.062 RESID 141 (D): CA 54.001 54.001 56.152 -2.151 RESID 141 (D): CB 40.914 40.914 39.900 1.014 RESID 141 (D): H 8.049 8.049 8.356 -0.307 RESID 142 (K): N 121.585 121.585 117.152 4.433 RESID 142 (K): C 176.274 176.274 177.017 -0.743 RESID 142 (K): CA 57.106 57.106 58.347 -1.241 RESID 142 (K): CB 31.369 31.369 31.396 -0.027 RESID 142 (K): H 8.376 8.376 8.289 0.087 RESID 143 (L): N 119.604 119.604 118.759 0.845 RESID 143 (L): C 176.798 176.798 176.923 -0.125 RESID 143 (L): CA 55.261 55.261 57.407 -2.147 RESID 143 (L): CB 41.487 41.487 41.152 0.335 RESID 143 (L): H 8.262 8.262 7.715 0.547 RESID 144 (A): N 123.881 123.881 116.557 7.324 RESID 144 (A): C 176.410 176.410 176.946 -0.536 RESID 144 (A): CA 51.335 51.335 50.706 0.629 RESID 144 (A): CB 20.924 20.924 20.788 0.136 RESID 144 (A): H 7.614 7.614 7.649 -0.035 RESID 145 (F): N 120.083 120.083 118.514 1.569 RESID 145 (F): C 176.948 176.948 175.673 1.275 RESID 145 (F): CA 55.872 55.872 56.358 -0.486 RESID 145 (F): CB 42.468 42.468 41.133 1.335 RESID 145 (F): H 8.647 8.647 8.700 -0.053 RESID 146 (D): N 119.893 119.893 120.282 -0.389 RESID 146 (D): C 175.519 175.519 174.479 1.040 RESID 146 (D): CA 54.679 54.679 54.692 -0.013 RESID 146 (D): CB 42.169 42.169 42.766 -0.597 RESID 146 (D): H 8.692 8.692 9.009 -0.317 RESID 147 (V): N 118.800 118.800 121.800 -3.000 RESID 147 (V): C 174.053 174.053 175.588 -1.535 RESID 147 (V): CA 60.671 60.671 61.379 -0.708 RESID 147 (V): CB 35.326 35.326 33.015 2.311 RESID 147 (V): H 8.224 8.224 8.447 -0.223 RESID 148 (G): N 113.226 113.226 114.699 -1.473 RESID 148 (G): C 175.141 175.141 172.265 2.876 RESID 148 (G): CA 45.384 45.384 43.891 1.493 RESID 148 (G): H 8.594 8.594 8.856 -0.262 RESID 149 (L): N 120.880 120.880 119.446 1.434 RESID 149 (L): C 170.973 170.973 175.306 -4.333 RESID 149 (L): CA 53.299 53.299 53.636 -0.337 RESID 149 (L): CB 43.938 43.938 45.775 -1.837 RESID 149 (L): H 8.303 8.303 8.105 0.198 RESID 150 (Q): N 118.978 118.978 119.284 -0.306 RESID 150 (Q): C 177.133 177.133 175.710 1.423 RESID 150 (Q): CA 54.723 54.723 55.214 -0.491 RESID 150 (Q): CB 32.690 32.690 32.641 0.049 RESID 150 (Q): H 9.115 9.115 8.678 0.437 RESID 151 (E): N 121.344 121.344 123.766 -2.422 RESID 151 (E): C 175.333 175.333 176.226 -0.893 RESID 151 (E): CA 59.140 59.140 58.377 0.763 RESID 151 (E): CB 30.735 30.735 29.827 0.908 RESID 151 (E): H 9.142 9.142 8.755 0.387 RESID 152 (D): N 117.494 117.494 118.243 -0.749 RESID 152 (D): C 176.391 176.391 176.709 -0.318 RESID 152 (D): CA 54.139 54.139 54.442 -0.303 RESID 152 (D): CB 41.920 41.920 41.751 0.169 RESID 152 (D): H 8.023 8.023 8.188 -0.165 RESID 153 (T): N 111.969 111.969 108.410 3.559 RESID 153 (T): C 175.964 175.964 174.540 1.424 RESID 153 (T): CA 61.894 61.894 61.942 -0.048 RESID 153 (T): CB 68.903 68.903 69.291 -0.388 RESID 153 (T): H 7.985 7.985 8.100 -0.115 RESID 154 (T): N 113.978 113.978 114.165 -0.187 RESID 154 (T): C 175.000 175.000 175.281 -0.281 RESID 154 (T): CA 62.359 62.359 63.662 -1.303 RESID 154 (T): CB 69.210 69.210 68.570 0.640 RESID 154 (T): H 7.790 7.790 7.698 0.092 RESID 155 (G): N 108.411 108.411 114.665 -6.254 RESID 155 (G): C 174.702 174.702 172.208 2.494 RESID 155 (G): CA 44.737 44.737 44.761 -0.024 RESID 155 (G): H 7.639 7.639 7.813 -0.174 RESID 156 (E): N 118.666 118.666 119.508 -0.842 RESID 156 (E): C 173.571 173.571 178.025 -4.454 RESID 156 (E): CA 59.352 59.352 56.943 2.409 RESID 156 (E): CB 31.248 31.248 30.295 0.953 RESID 156 (E): H 8.606 8.606 8.683 -0.077 RESID 157 (A): N 118.664 118.664 123.856 -5.192 RESID 157 (A): C 177.727 177.727 178.394 -0.667 RESID 157 (A): CA 55.063 55.063 54.568 0.495 RESID 157 (A): CB 18.856 18.856 18.326 0.530 RESID 157 (A): H 8.159 8.159 8.467 -0.308 RESID 158 (C): N 114.681 114.681 114.853 -0.172 RESID 158 (C): C 179.972 179.972 173.406 6.566 RESID 158 (C): CA 57.585 57.585 59.328 -1.743 RESID 158 (C): CB 27.977 27.977 27.190 0.787 RESID 158 (C): H 7.973 7.973 8.223 -0.250 RESID 165 (A): N 122.416 122.416 128.123 -5.707 RESID 165 (A): C 176.743 176.743 177.746 -1.003 RESID 165 (A): CA 52.390 52.390 53.818 -1.428 RESID 165 (A): CB 20.486 20.486 19.341 1.145 RESID 165 (A): H 8.190 8.190 8.609 -0.419 RESID 166 (S): N 111.681 111.681 113.179 -1.498 RESID 166 (S): C 176.876 176.876 173.980 2.896 RESID 166 (S): CA 56.863 56.863 56.963 -0.100 RESID 166 (S): CB 65.738 65.738 64.684 1.054 RESID 166 (S): H 7.690 7.690 7.767 -0.077 RESID 167 (K): N 121.655 121.655 119.143 2.512 RESID 167 (K): C 175.241 175.241 176.276 -1.035 RESID 167 (K): CA 55.297 55.297 57.044 -1.747 RESID 167 (K): CB 31.364 31.364 32.414 -1.050 RESID 167 (K): H 8.230 8.230 8.443 -0.213 RESID 168 (Q): N 117.832 117.832 117.525 0.307 RESID 168 (Q): C 176.836 176.836 176.183 0.653 RESID 168 (Q): CA 57.366 57.366 56.331 1.035 RESID 168 (Q): CB 28.979 28.979 28.864 0.115 RESID 168 (Q): H 8.134 8.134 8.219 -0.085 RESID 169 (R): N 117.052 117.052 120.610 -3.558 RESID 169 (R): C 175.946 175.946 175.297 0.649 RESID 169 (R): CA 52.885 52.885 54.795 -1.910 RESID 169 (R): CB 32.795 32.795 30.801 1.994 RESID 169 (R): H 7.209 7.209 7.814 -0.605 RESID 170 (S): N 114.335 114.335 114.188 0.147 RESID 170 (S): C 174.387 174.387 173.652 0.735 RESID 170 (S): CA 56.976 56.976 56.270 0.706 RESID 170 (S): CB 66.348 66.348 65.721 0.627 RESID 170 (S): H 8.279 8.279 8.435 -0.156 RESID 171 (E): N 121.428 121.428 122.797 -1.369 RESID 171 (E): C 173.293 173.293 177.215 -3.922 RESID 171 (E): CA 58.658 58.658 56.879 1.779 RESID 171 (E): CB 28.693 28.693 28.818 -0.125 RESID 171 (E): H 8.540 8.540 8.562 -0.022 RESID 172 (G): N 113.162 113.162 114.667 -1.505 RESID 172 (G): C 177.504 177.504 174.352 3.152 RESID 172 (G): CA 45.452 45.452 44.932 0.520 RESID 172 (G): H 8.676 8.676 9.040 -0.364 RESID 173 (E): N 119.545 119.545 121.146 -1.601 RESID 173 (E): C 173.311 173.311 176.063 -2.752 RESID 173 (E): CA 55.689 55.689 56.164 -0.475 RESID 173 (E): CB 31.204 31.204 30.981 0.223 RESID 173 (E): H 7.805 7.805 7.802 0.003 RESID 174 (K): N 120.834 120.834 121.381 -0.547 RESID 174 (K): C 175.352 175.352 176.843 -1.491 RESID 174 (K): CA 57.207 57.207 56.850 0.357 RESID 174 (K): CB 34.185 34.185 32.791 1.394 RESID 174 (K): H 8.215 8.215 8.446 -0.231 RESID 175 (V): N 122.529 122.529 124.783 -2.254 RESID 175 (V): C 176.595 176.595 175.529 1.066 RESID 175 (V): CA 63.046 63.046 62.236 0.810 RESID 175 (V): CB 31.265 31.265 32.028 -0.763 RESID 175 (V): H 7.914 7.914 8.672 -0.758 RESID 176 (R): N 127.622 127.622 127.298 0.324 RESID 176 (R): C 175.742 175.742 176.843 -1.101 RESID 176 (R): CA 55.767 55.767 53.467 2.300 RESID 176 (R): CB 30.480 30.480 31.537 -1.057 RESID 176 (R): H 7.570 7.570 8.873 -1.303 RESID 177 (V): N 122.521 122.521 121.546 0.975 RESID 177 (V): C 177.523 177.523 177.393 0.130 RESID 177 (V): CA 65.322 65.322 64.218 1.104 RESID 177 (V): CB 31.431 31.431 31.102 0.329 RESID 177 (V): H 8.276 8.276 7.994 0.282 RESID 179 (D): N 122.577 122.577 123.976 -1.399 RESID 179 (D): C 174.554 174.554 175.686 -1.132 RESID 179 (D): CA 54.687 54.687 54.927 -0.240 RESID 179 (D): CB 40.417 40.417 41.488 -1.071 RESID 179 (D): H 7.848 7.848 7.912 -0.064 RESID 180 (D): N 121.916 121.916 124.354 -2.438 RESID 180 (D): C 174.610 174.610 175.925 -1.315 RESID 180 (D): CA 54.379 54.379 55.393 -1.014 RESID 180 (D): CB 42.178 42.178 40.846 1.332 RESID 180 (D): H 8.521 8.521 8.583 -0.062 RESID 181 (L): N 121.499 121.499 123.305 -1.806 RESID 181 (L): C 175.166 175.166 176.746 -1.580 RESID 181 (L): CA 54.379 54.379 53.637 0.742 RESID 181 (L): CB 45.395 45.395 44.562 0.833 RESID 181 (L): H 9.782 9.782 8.993 0.789 RESID 185 (S): N 122.939 122.939 122.557 0.382 RESID 185 (S): C 175.871 175.871 175.635 0.236 RESID 185 (S): CA 57.514 57.514 57.985 -0.471 RESID 185 (S): CB 62.772 62.772 63.446 -0.674 RESID 185 (S): H 9.183 9.183 9.062 0.121 RESID 186 (V): N 131.799 131.799 127.201 4.598 RESID 186 (V): C 177.226 177.226 176.987 0.239 RESID 186 (V): CA 65.883 65.883 65.492 0.391 RESID 186 (V): CB 31.190 31.190 31.703 -0.513 RESID 186 (V): H 8.285 8.285 8.154 0.131 RESID 187 (S): N 110.228 110.228 113.189 -2.961 RESID 187 (S): C 177.077 177.077 175.268 1.809 RESID 187 (S): CA 60.200 60.200 60.119 0.081 RESID 187 (S): CB 62.264 62.264 63.875 -1.611 RESID 187 (S): H 7.000 7.000 7.859 -0.859 RESID 188 (S): N 115.022 115.022 115.052 -0.030 RESID 188 (S): C 176.632 176.632 173.825 2.807 RESID 188 (S): CA 58.889 58.889 57.895 0.994 RESID 188 (S): CB 66.818 66.818 64.153 2.666 RESID 188 (S): H 7.886 7.886 7.396 0.490 RESID 189 (E): N 118.477 118.477 118.774 -0.297 RESID 189 (E): C 175.000 175.000 174.818 0.182 RESID 189 (E): CA 58.562 58.562 57.975 0.587 RESID 189 (E): CB 27.420 27.420 27.242 0.178 RESID 189 (E): H 7.929 7.929 8.414 -0.485 RESID 190 (R): N 116.828 116.828 117.467 -0.639 RESID 190 (R): C 173.868 173.868 175.838 -1.970 RESID 190 (R): CA 54.238 54.238 54.559 -0.321 RESID 190 (R): CB 32.141 32.141 33.096 -0.955 RESID 190 (R): H 6.723 6.723 8.008 -1.285 RESID 191 (Y): N 118.733 118.733 120.998 -2.265 RESID 191 (Y): C 174.368 174.368 177.360 -2.992 RESID 191 (Y): CA 57.405 57.405 58.593 -1.188 RESID 191 (Y): CB 39.444 39.444 39.487 -0.043 RESID 191 (Y): H 8.912 8.912 8.994 -0.082 RESID 192 (L): N 123.460 123.460 124.598 -1.138 RESID 192 (L): C 176.753 176.753 176.049 0.704 RESID 192 (L): CA 57.061 57.061 54.145 2.916 RESID 192 (L): CB 41.351 41.351 40.559 0.791 RESID 192 (L): H 8.836 8.836 8.907 -0.071 RESID 193 (H): N 134.195 134.195 125.141 9.054 RESID 193 (H): C 178.766 178.766 174.420 4.346 RESID 193 (H): CA 56.349 56.349 56.053 0.296 RESID 193 (H): CB 31.613 31.613 31.802 -0.189 RESID 193 (H): H 10.227 10.227 8.874 1.353 RESID 194 (L): N 128.500 128.500 127.232 1.268 RESID 194 (L): C 170.268 170.268 175.112 -4.844 RESID 194 (L): CA 54.139 54.139 54.083 0.056 RESID 194 (L): CB 44.036 44.036 43.436 0.600 RESID 194 (L): H 7.784 7.784 7.641 0.143 RESID 195 (S): N 122.195 122.195 122.345 -0.150 RESID 195 (S): C 174.740 174.740 173.193 1.547 RESID 195 (S): CA 56.814 56.814 56.514 0.300 RESID 195 (S): CB 66.260 66.260 65.567 0.693 RESID 195 (S): H 9.042 9.042 9.004 0.038 RESID 196 (Y): N 124.809 124.809 128.309 -3.500 RESID 196 (Y): C 172.439 172.439 175.076 -2.637 RESID 196 (Y): CA 57.019 57.019 56.958 0.061 RESID 196 (Y): CB 39.817 39.817 38.516 1.301 RESID 196 (Y): H 8.657 8.657 8.883 -0.226 RESID 197 (G): N 114.111 114.111 113.614 0.497 RESID 197 (G): C 176.113 176.113 173.873 2.240 RESID 197 (G): CA 45.492 45.492 44.390 1.102 RESID 197 (G): H 8.030 8.030 8.523 -0.492 RESID 200 (S): N 113.158 113.158 115.528 -2.370 RESID 200 (S): C 172.661 172.661 171.804 0.857 RESID 200 (S): CA 56.890 56.890 56.890 0.000 RESID 200 (S): CB 65.522 65.522 66.041 -0.519 RESID 200 (S): H 6.893 6.893 7.445 -0.552 RESID 201 (W): N 122.521 122.521 120.276 2.245 RESID 201 (W): C 171.813 171.813 176.068 -4.255 RESID 201 (W): CA 56.990 56.990 56.291 0.699 RESID 201 (W): CB 31.501 31.501 31.821 -0.320 RESID 201 (W): H 8.243 8.243 8.247 -0.004 RESID 202 (H): N 121.171 121.171 118.663 2.508 RESID 202 (H): C 173.805 173.805 173.665 0.140 RESID 202 (H): CA 55.169 55.169 54.645 0.524 RESID 202 (H): CB 32.254 32.254 34.533 -2.279 RESID 202 (H): H 9.383 9.383 9.407 -0.024 RESID 203 (V): N 119.943 119.943 120.862 -0.919 RESID 203 (V): C 172.439 172.439 174.074 -1.635 RESID 203 (V): CA 58.683 58.683 59.756 -1.073 RESID 203 (V): CB 33.957 33.957 34.149 -0.192 RESID 203 (V): H 8.649 8.649 8.893 -0.244 RESID 204 (D): N 127.907 127.907 126.903 1.004 RESID 204 (D): C 173.162 173.162 173.791 -0.629 RESID 204 (D): CA 53.545 53.545 52.597 0.948 RESID 204 (D): CB 42.169 42.169 44.478 -2.309 RESID 204 (D): H 9.822 9.822 8.922 0.900 RESID 205 (A): N 121.047 121.047 121.075 -0.028 RESID 205 (A): C 172.754 172.754 176.223 -3.469 RESID 205 (A): CA 50.147 50.147 50.589 -0.442 RESID 205 (A): CB 19.642 19.642 19.444 0.198 RESID 205 (A): H 9.176 9.176 8.412 0.764 RESID 206 (A): N 127.318 127.318 126.315 1.003 RESID 206 (A): C 176.465 176.465 175.936 0.529 RESID 206 (A): CA 50.609 50.609 50.381 0.228 RESID 206 (A): CB 23.819 23.819 21.831 1.988 RESID 206 (A): H 9.088 9.088 8.034 1.054 RESID 207 (F): N 117.878 117.878 117.142 0.736 RESID 207 (F): C 176.576 176.576 175.696 0.880 RESID 207 (F): CA 59.714 59.714 58.699 1.015 RESID 207 (F): CB 38.239 38.239 38.788 -0.549 RESID 207 (F): H 8.953 8.953 8.489 0.464 RESID 208 (Q): N 117.531 117.531 117.211 0.320 RESID 208 (Q): C 175.166 175.166 175.241 -0.075 RESID 208 (Q): CA 55.096 55.096 54.023 1.073 RESID 208 (Q): CB 30.437 30.437 30.981 -0.544 RESID 208 (Q): H 6.613 6.613 7.747 -1.134 RESID 209 (Q): N 117.318 117.318 121.986 -4.668 RESID 209 (Q): C 173.162 173.162 175.688 -2.526 RESID 209 (Q): CA 56.217 56.217 56.721 -0.504 RESID 209 (Q): CB 29.912 29.912 29.468 0.444 RESID 209 (Q): H 8.108 8.108 8.323 -0.215 RESID 210 (T): N 116.616 116.616 113.633 2.983 RESID 210 (T): C 176.150 176.150 172.788 3.362 RESID 210 (T): CA 62.848 62.848 62.000 0.848 RESID 210 (T): CB 73.244 73.244 70.625 2.619 RESID 210 (T): H 6.641 6.641 8.324 -1.683 RESID 211 (L): N 126.776 126.776 127.043 -0.267 RESID 211 (L): C 171.418 171.418 175.588 -4.170 RESID 211 (L): CA 55.012 55.012 54.823 0.189 RESID 211 (L): CB 41.627 41.627 42.442 -0.815 RESID 211 (L): H 8.418 8.418 8.421 -0.003 RESID 212 (W): N 124.678 124.678 124.946 -0.268 RESID 212 (W): C 175.742 175.742 176.085 -0.343 RESID 212 (W): CA 56.052 56.052 55.299 0.753 RESID 212 (W): CB 31.169 31.169 32.166 -0.997 RESID 212 (W): H 9.462 9.462 9.197 0.265 RESID 213 (S): N 118.197 118.197 120.406 -2.209 RESID 213 (S): C 175.575 175.575 174.147 1.428 RESID 213 (S): CA 57.141 57.141 57.883 -0.742 RESID 213 (S): CB 64.800 64.800 63.122 1.678 RESID 213 (S): H 9.642 9.642 9.244 0.398 RESID 214 (V): N 125.581 125.581 129.002 -3.421 RESID 214 (V): C 174.183 174.183 174.766 -0.583 RESID 214 (V): CA 61.398 61.398 61.918 -0.520 RESID 214 (V): CB 32.502 32.502 31.856 0.646 RESID 214 (V): H 8.433 8.433 8.131 0.302 RESID 215 (A): N 130.074 130.074 131.456 -1.382 RESID 215 (A): C 174.647 174.647 174.267 0.380 RESID 215 (A): CA 49.058 49.058 48.480 0.578 RESID 215 (A): CB 20.299 20.299 20.507 -0.208 RESID 215 (A): H 8.572 8.572 8.361 0.211 N HA C CA CB H RESID 14 (L): -1.255 ----- -0.463 0.041 1.968 -0.705 RESID 15 (R): -1.500 ----- -1.647 1.237 1.736 0.324 RESID 16 (T): -3.177 ----- 0.664 -0.467 -0.471 0.288 RESID 17 (D): -4.584 ----- 0.778 1.674 -0.096 0.366 RESID 18 (D): -0.157 ----- 0.197 0.997 -0.423 0.406 RESID 19 (E): -1.784 ----- -1.019 -1.120 0.222 -0.347 RESID 20 (V): -3.429 ----- 3.175 0.153 0.481 0.561 RESID 21 (V): 0.144 ----- -0.139 0.968 -0.320 -0.334 RESID 22 (L): 0.672 ----- -1.104 1.427 0.502 1.190 RESID 23 (Q): -2.542 ----- 0.241 -0.326 0.301 0.392 RESID 24 (C): 1.861 ----- 0.872 -1.538 -0.482 -0.120 RESID 25 (T): -3.498 ----- -1.304 -0.902 0.962 -0.091 RESID 26 (A): -1.550 ----- -2.537 0.599 1.502 -0.102 RESID 27 (T): -2.195 ----- -0.579 0.383 -0.789 -0.175 RESID 28 (I): 0.892 ----- -0.673 -1.079 -0.903 -0.326 RESID 29 (H): 0.627 ----- 0.996 0.015 -0.279 0.732 RESID 31 (E): 1.530 ----- 1.339 0.036 -1.409 0.288 RESID 32 (Q): -0.353 ----- 0.792 -0.217 -1.725 -0.011 RESID 33 (Q): 2.488 ----- 2.189 -0.038 -0.989 -0.058 RESID 34 (K): 3.839 ----- -1.890 0.605 -2.521 0.123 RESID 35 (L): 2.195 ----- 0.165 0.080 -1.164 0.122 RESID 36 (C): -3.230 ----- 1.709 0.466 0.412 0.207 RESID 37 (L): 0.578 ----- -0.888 0.982 0.360 -0.118 RESID 38 (A): -1.433 ----- -0.654 1.226 1.960 0.329 RESID 39 (A): -3.202 ----- -0.115 -0.149 -0.467 -0.812 RESID 40 (E): 1.443 ----- 0.577 1.048 -0.622 -0.088 RESID 41 (G): 0.246 ----- 3.529 0.230 ----- -0.104 RESID 43 (G): -4.228 ----- 1.839 -0.233 ----- 0.666 RESID 44 (N): -5.415 ----- -1.498 1.507 0.608 -0.644 RESID 45 (R): 3.766 ----- -0.705 -1.108 4.207 0.247 RESID 46 (L): 4.905 ----- -0.556 0.339 -0.257 0.693 RESID 47 (C): -1.937 ----- 1.574 -3.319 4.521 0.457 RESID 48 (F): -4.647 ----- -2.742 1.555 3.056 0.118 RESID 49 (L): 3.137 ----- 0.114 -0.493 -2.697 0.279 RESID 50 (E): 0.555 ----- 2.036 2.419 -2.993 0.079 RESID 51 (S): -2.918 ----- 1.571 0.225 -0.272 -0.352 RESID 52 (T): 2.510 ----- 0.537 2.008 -0.796 0.115 RESID 65 (C): -2.804 ----- 2.650 1.721 3.045 -0.188 RESID 66 (T): -6.003 ----- 7.012 -0.075 0.079 -0.286 RESID 67 (F): 0.716 ----- 0.381 -0.563 -0.950 0.202 RESID 68 (V): 2.150 ----- -1.875 -0.114 0.528 1.308 RESID 69 (L): -1.777 ----- -0.687 -1.463 0.362 -0.559 RESID 70 (E): 8.152 ----- -1.788 0.247 1.325 0.283 RESID 71 (Q): -6.300 ----- 0.804 -0.348 0.340 -0.222 RESID 72 (S): -1.166 ----- 0.495 -0.234 1.175 -0.367 RESID 73 (L): 1.705 ----- -1.928 -0.009 1.002 0.634 RESID 74 (S): 1.280 ----- 1.655 0.585 0.301 0.097 RESID 75 (V): -3.881 ----- -2.838 0.307 -0.148 0.081 RESID 76 (R): -1.257 ----- 0.116 -0.989 -0.644 0.509 RESID 77 (A): 2.671 ----- -1.231 0.154 0.095 -0.391 RESID 78 (L): 0.958 ----- 2.259 0.622 -0.716 -0.005 RESID 79 (Q): -0.490 ----- -0.491 -0.076 -1.107 0.190 RESID 80 (E): -0.314 ----- 0.843 0.120 -0.337 -0.008 RESID 81 (M): 2.303 ----- -0.323 0.402 -0.343 -0.203 RESID 82 (L): 0.685 ----- 0.540 0.700 -0.860 0.458 RESID 83 (A): 0.040 ----- -0.539 -0.705 0.186 -0.311 RESID 84 (N): -0.182 ----- 2.012 -0.847 0.699 -0.270 RESID 85 (T): 4.521 ----- 0.357 0.895 1.188 0.523 RESID 86 (V): 1.630 ----- -2.610 -1.218 1.514 0.598 RESID 87 (E): 4.423 ----- -1.279 -1.756 0.152 0.378 RESID 88 (K): 6.094 ----- 0.832 0.550 -1.463 -0.268 RESID 89 (S): 3.897 ----- 2.073 1.511 -0.854 0.489 RESID 90 (E): 2.683 ----- -2.142 0.398 -0.103 -0.044 RESID 91 (G): 0.137 ----- 2.494 -0.675 ----- -0.037 RESID 92 (Q): 2.896 ----- -2.098 0.312 0.420 -0.394 RESID 93 (V): 8.399 ----- 0.438 2.081 0.187 1.013 RESID 94 (D): 4.378 ----- -0.154 -1.111 0.991 0.314 RESID 95 (V): 1.960 ----- -0.559 1.631 0.450 0.637 RESID 96 (E): -1.179 ----- -0.496 0.547 -0.783 -0.452 RESID 97 (K): 2.901 ----- 0.584 1.466 -0.141 -0.215 RESID 98 (W): -0.715 ----- 0.006 0.195 0.282 0.073 RESID 99 (K): -0.592 ----- -1.182 0.285 0.213 -0.268 RESID 100 (F): -0.470 ----- 1.766 -0.449 -0.313 0.006 RESID 101 (M): 1.496 ----- -0.937 0.673 0.235 0.265 RESID 102 (M): 1.072 ----- 0.869 -1.841 -0.180 -0.498 RESID 103 (K): 0.841 ----- -0.991 -0.769 -0.058 -0.163 RESID 104 (T): -0.609 ----- 2.550 -1.854 0.574 -0.235 RESID 105 (A): 1.573 ----- -3.369 -0.691 0.091 -0.071 RESID 106 (Q): -0.422 ----- 1.409 -0.538 -0.918 -0.063 RESID 107 (G): 2.630 ----- 3.777 0.870 ----- -0.039 RESID 108 (G): 0.616 ----- -0.288 0.186 ----- 0.095 RESID 109 (G): -0.940 ----- 0.609 0.145 ----- 0.611 RESID 110 (H): 0.420 ----- -1.209 0.051 -4.739 -0.084 RESID 111 (R): 1.124 ----- 0.337 0.136 -1.512 -0.344 RESID 112 (T): 2.191 ----- 1.878 0.698 -0.445 0.173 RESID 113 (L): 3.920 ----- -1.067 1.874 -0.980 -0.322 RESID 114 (L): -3.588 ----- -1.378 -0.892 -1.696 -1.719 RESID 115 (Y): -2.521 ----- -0.049 1.766 0.281 0.102 RESID 116 (G): 2.172 ----- 4.149 0.087 ----- 0.602 RESID 117 (H): 0.625 ----- 1.688 0.352 1.895 0.216 RESID 118 (A): -5.511 ----- -2.358 -1.004 2.076 0.517 RESID 120 (L): -4.436 ----- -1.393 3.360 -4.389 0.463 RESID 121 (L): -8.132 ----- -4.368 -0.859 0.729 0.000 RESID 122 (R): -1.448 ----- 0.979 0.393 1.268 0.246 RESID 123 (H): 3.387 ----- 0.002 -0.052 1.227 1.097 RESID 124 (S): 2.422 ----- -0.153 -0.372 -0.127 -0.044 RESID 125 (Y): -1.072 ----- 4.223 0.572 0.270 1.363 RESID 126 (S): -2.525 ----- 1.045 -0.246 0.937 -1.004 RESID 127 (G): 4.292 ----- 1.986 0.276 ----- -0.159 RESID 128 (M): -0.278 ----- -1.950 -0.995 1.748 0.140 RESID 129 (Y): 2.268 ----- -2.923 1.510 -0.312 0.437 RESID 130 (L): -1.887 ----- 0.190 0.047 0.525 -0.740 RESID 131 (C): -0.827 ----- 4.442 0.093 2.301 0.054 RESID 132 (C): -3.037 ----- -1.832 1.774 0.519 -0.257 RESID 133 (L): 3.785 ----- -3.279 -0.246 -1.684 0.629 RESID 134 (S): -1.651 ----- 1.201 -0.419 1.053 -0.375 RESID 135 (T): -0.854 ----- -0.867 -0.134 0.424 -0.032 RESID 136 (S): -5.531 ----- -1.595 -4.297 0.844 -0.572 RESID 137 (R): 8.930 ----- -0.395 0.273 -0.842 0.958 RESID 138 (S): 12.832 ----- 0.961 3.756 -2.332 -0.246 RESID 140 (T): 2.888 ----- -2.101 -1.647 0.588 -0.130 RESID 141 (D): 0.990 ----- -2.062 -2.151 1.014 -0.307 RESID 142 (K): 4.433 ----- -0.743 -1.241 -0.027 0.087 RESID 143 (L): 0.845 ----- -0.125 -2.147 0.335 0.547 RESID 144 (A): 7.324 ----- -0.536 0.629 0.136 -0.035 RESID 145 (F): 1.569 ----- 1.275 -0.486 1.335 -0.053 RESID 146 (D): -0.389 ----- 1.040 -0.013 -0.597 -0.317 RESID 147 (V): -3.000 ----- -1.535 -0.708 2.311 -0.223 RESID 148 (G): -1.473 ----- 2.876 1.493 ----- -0.262 RESID 149 (L): 1.434 ----- -4.333 -0.337 -1.837 0.198 RESID 150 (Q): -0.306 ----- 1.423 -0.491 0.049 0.437 RESID 151 (E): -2.422 ----- -0.893 0.763 0.908 0.387 RESID 152 (D): -0.749 ----- -0.318 -0.303 0.169 -0.165 RESID 153 (T): 3.559 ----- 1.424 -0.048 -0.388 -0.115 RESID 154 (T): -0.187 ----- -0.281 -1.303 0.640 0.092 RESID 155 (G): -6.254 ----- 2.494 -0.024 ----- -0.174 RESID 156 (E): -0.842 ----- -4.454 2.409 0.953 -0.077 RESID 157 (A): -5.192 ----- -0.667 0.495 0.530 -0.308 RESID 158 (C): -0.172 ----- 6.566 -1.743 0.787 -0.250 RESID 165 (A): -5.707 ----- -1.003 -1.428 1.145 -0.419 RESID 166 (S): -1.498 ----- 2.896 -0.100 1.054 -0.077 RESID 167 (K): 2.512 ----- -1.035 -1.747 -1.050 -0.213 RESID 168 (Q): 0.307 ----- 0.653 1.035 0.115 -0.085 RESID 169 (R): -3.558 ----- 0.649 -1.910 1.994 -0.605 RESID 170 (S): 0.147 ----- 0.735 0.706 0.627 -0.156 RESID 171 (E): -1.369 ----- -3.922 1.779 -0.125 -0.022 RESID 172 (G): -1.505 ----- 3.152 0.520 ----- -0.364 RESID 173 (E): -1.601 ----- -2.752 -0.475 0.223 0.003 RESID 174 (K): -0.547 ----- -1.491 0.357 1.394 -0.231 RESID 175 (V): -2.254 ----- 1.066 0.810 -0.763 -0.758 RESID 176 (R): 0.324 ----- -1.101 2.300 -1.057 -1.303 RESID 177 (V): 0.975 ----- 0.130 1.104 0.329 0.282 RESID 179 (D): -1.399 ----- -1.132 -0.240 -1.071 -0.064 RESID 180 (D): -2.438 ----- -1.315 -1.014 1.332 -0.062 RESID 181 (L): -1.806 ----- -1.580 0.742 0.833 0.789 RESID 185 (S): 0.382 ----- 0.236 -0.471 -0.674 0.121 RESID 186 (V): 4.598 ----- 0.239 0.391 -0.513 0.131 RESID 187 (S): -2.961 ----- 1.809 0.081 -1.611 -0.859 RESID 188 (S): -0.030 ----- 2.807 0.994 2.666 0.490 RESID 189 (E): -0.297 ----- 0.182 0.587 0.178 -0.485 RESID 190 (R): -0.639 ----- -1.970 -0.321 -0.955 -1.285 RESID 191 (Y): -2.265 ----- -2.992 -1.188 -0.043 -0.082 RESID 192 (L): -1.138 ----- 0.704 2.916 0.791 -0.071 RESID 193 (H): 9.054 ----- 4.346 0.296 -0.189 1.353 RESID 194 (L): 1.268 ----- -4.844 0.056 0.600 0.143 RESID 195 (S): -0.150 ----- 1.547 0.300 0.693 0.038 RESID 196 (Y): -3.500 ----- -2.637 0.061 1.301 -0.226 RESID 197 (G): 0.497 ----- 2.240 1.102 ----- -0.492 RESID 200 (S): -2.370 ----- 0.857 0.000 -0.519 -0.552 RESID 201 (W): 2.245 ----- -4.255 0.699 -0.320 -0.004 RESID 202 (H): 2.508 ----- 0.140 0.524 -2.279 -0.024 RESID 203 (V): -0.919 ----- -1.635 -1.073 -0.192 -0.244 RESID 204 (D): 1.004 ----- -0.629 0.948 -2.309 0.900 RESID 205 (A): -0.028 ----- -3.469 -0.442 0.198 0.764 RESID 206 (A): 1.003 ----- 0.529 0.228 1.988 1.054 RESID 207 (F): 0.736 ----- 0.880 1.015 -0.549 0.464 RESID 208 (Q): 0.320 ----- -0.075 1.073 -0.544 -1.134 RESID 209 (Q): -4.668 ----- -2.526 -0.504 0.444 -0.215 RESID 210 (T): 2.983 ----- 3.362 0.848 2.619 -1.683 RESID 211 (L): -0.267 ----- -4.170 0.189 -0.815 -0.003 RESID 212 (W): -0.268 ----- -0.343 0.753 -0.997 0.265 RESID 213 (S): -2.209 ----- 1.428 -0.742 1.678 0.398 RESID 214 (V): -3.421 ----- -0.583 -0.520 0.646 0.302 RESID 215 (A): -1.382 ----- 0.380 0.578 -0.208 0.211 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 175 Average Difference: -0.062 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.998 ppm Count: 175 Average Difference: 0.019 +/- 2.003 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 175 Average Difference: -0.125 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 163 Average Difference: -0.113 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 175 Average Difference: -0.018 +/- 0.496 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.139 0.862 RESID 13 (F): C 174.608 174.608 175.854 -1.246 RESID 13 (F): CA 56.445 56.445 55.930 0.515 RESID 13 (F): CB 41.650 41.650 41.875 -0.225 RESID 13 (F): H 8.209 8.209 8.265 -0.056 RESID 14 (L): N 122.475 122.475 123.716 -1.241 RESID 14 (L): C 175.630 175.630 176.038 -0.408 RESID 14 (L): CA 55.024 55.024 54.910 0.114 RESID 14 (L): CB 43.987 43.987 42.114 1.873 RESID 14 (L): H 8.264 8.264 8.975 -0.711 RESID 15 (R): N 121.510 121.510 122.243 -0.733 RESID 15 (R): C 175.630 175.630 177.173 -1.543 RESID 15 (R): CA 54.007 54.007 52.529 1.478 RESID 15 (R): CB 34.536 34.536 32.560 1.976 RESID 15 (R): H 8.653 8.653 8.223 0.430 RESID 16 (T): N 110.840 110.840 114.352 -3.512 RESID 16 (T): C 175.946 175.946 175.430 0.516 RESID 16 (T): CA 62.950 62.950 63.248 -0.298 RESID 16 (T): CB 69.276 69.276 69.601 -0.325 RESID 16 (T): H 8.815 8.815 8.497 0.318 RESID 17 (D): N 114.036 114.036 120.018 -5.982 RESID 17 (D): C 175.686 175.686 175.069 0.617 RESID 17 (D): CA 57.735 57.735 56.123 1.612 RESID 17 (D): CB 39.928 39.928 40.514 -0.586 RESID 17 (D): H 9.241 9.241 8.849 0.392 RESID 18 (D): N 122.062 122.062 122.330 -0.268 RESID 18 (D): C 175.946 175.946 175.823 0.123 RESID 18 (D): CA 56.214 56.214 55.183 1.031 RESID 18 (D): CB 40.985 40.985 41.204 -0.219 RESID 18 (D): H 8.035 8.035 7.637 0.398 RESID 19 (E): N 122.006 122.006 124.384 -2.378 RESID 19 (E): C 175.055 175.055 176.127 -1.072 RESID 19 (E): CA 55.262 55.262 56.604 -1.342 RESID 19 (E): CB 30.712 30.712 30.419 0.293 RESID 19 (E): H 8.274 8.274 8.621 -0.347 RESID 20 (V): N 118.214 118.214 121.426 -3.212 RESID 20 (V): C 176.855 176.855 173.694 3.161 RESID 20 (V): CA 59.054 59.054 58.782 0.272 RESID 20 (V): CB 36.780 36.780 36.292 0.488 RESID 20 (V): H 9.779 9.779 9.209 0.570 RESID 21 (V): N 115.443 115.443 115.431 0.012 RESID 21 (V): C 173.830 173.830 174.280 -0.450 RESID 21 (V): CA 60.308 60.308 59.861 0.447 RESID 21 (V): CB 34.625 34.625 34.977 -0.352 RESID 21 (V): H 8.167 8.167 8.427 -0.260 RESID 22 (L): N 128.072 128.072 128.137 -0.065 RESID 22 (L): C 174.858 174.858 176.186 -1.328 RESID 22 (L): CA 55.656 55.656 54.392 1.264 RESID 22 (L): CB 42.545 42.545 42.196 0.349 RESID 22 (L): H 10.103 10.103 8.961 1.142 RESID 23 (Q): N 120.609 120.609 123.051 -2.442 RESID 23 (Q): C 175.500 175.500 175.241 0.259 RESID 23 (Q): CA 53.710 53.710 54.168 -0.458 RESID 23 (Q): CB 33.697 33.697 33.170 0.527 RESID 23 (Q): H 9.119 9.119 8.674 0.445 RESID 24 (C): N 118.659 118.659 119.462 -0.803 RESID 24 (C): C 174.443 174.443 173.740 0.703 RESID 24 (C): CA 55.261 55.261 56.132 -0.871 RESID 24 (C): CB 30.302 30.302 30.913 -0.611 RESID 24 (C): H 8.993 8.993 9.132 -0.139 RESID 25 (T): N 116.266 116.266 120.413 -4.147 RESID 25 (T): C 172.457 172.457 173.973 -1.516 RESID 25 (T): CA 61.858 61.858 63.292 -1.434 RESID 25 (T): CB 70.271 70.271 68.883 1.388 RESID 25 (T): H 8.480 8.480 8.599 -0.119 RESID 26 (A): N 129.739 129.739 131.518 -1.779 RESID 26 (A): C 172.717 172.717 175.257 -2.540 RESID 26 (A): CA 50.642 50.642 49.890 0.752 RESID 26 (A): CB 21.315 21.315 19.456 1.859 RESID 26 (A): H 8.590 8.590 8.557 0.033 RESID 27 (T): N 116.574 116.574 118.415 -1.841 RESID 27 (T): C 173.181 173.181 173.766 -0.585 RESID 27 (T): CA 61.919 61.919 61.134 0.785 RESID 27 (T): CB 69.696 69.696 70.960 -1.264 RESID 27 (T): H 8.110 8.110 8.181 -0.071 RESID 28 (I): N 126.342 126.342 124.107 2.235 RESID 28 (I): C 173.793 173.793 174.324 -0.531 RESID 28 (I): CA 60.407 60.407 61.528 -1.121 RESID 28 (I): CB 39.536 39.536 40.474 -0.938 RESID 28 (I): H 8.483 8.483 8.453 0.030 RESID 29 (H): N 126.364 126.364 124.512 1.852 RESID 29 (H): C 175.259 175.259 173.985 1.274 RESID 29 (H): CA 57.174 57.174 57.013 0.161 RESID 29 (H): CB 28.029 28.029 27.711 0.318 RESID 29 (H): H 9.110 9.110 8.636 0.474 RESID 31 (E): N 120.962 120.962 119.148 1.814 RESID 31 (E): C 175.575 175.575 174.216 1.359 RESID 31 (E): CA 55.394 55.394 55.867 -0.473 RESID 31 (E): CB 31.576 31.576 32.072 -0.496 RESID 31 (E): H 8.047 8.047 7.851 0.196 RESID 32 (Q): N 123.171 123.171 126.581 -3.410 RESID 32 (Q): C 175.185 175.185 174.706 0.479 RESID 32 (Q): CA 54.496 54.496 54.558 -0.062 RESID 32 (Q): CB 30.054 30.054 31.575 -1.521 RESID 32 (Q): H 8.646 8.646 8.693 -0.047 RESID 33 (Q): N 123.530 123.530 119.656 3.874 RESID 33 (Q): C 175.667 175.667 173.655 2.012 RESID 33 (Q): CA 54.616 54.616 54.522 0.094 RESID 33 (Q): CB 31.748 31.748 32.312 -0.564 RESID 33 (Q): H 8.839 8.839 8.693 0.146 RESID 34 (K): N 124.601 124.601 120.278 4.323 RESID 34 (K): C 173.812 173.812 174.864 -1.052 RESID 34 (K): CA 55.755 55.755 55.224 0.531 RESID 34 (K): CB 32.712 32.712 36.034 -3.322 RESID 34 (K): H 8.589 8.589 8.418 0.171 RESID 35 (L): N 126.071 126.071 122.496 3.575 RESID 35 (L): C 175.445 175.445 175.849 -0.404 RESID 35 (L): CA 53.347 53.347 52.750 0.597 RESID 35 (L): CB 44.943 44.943 46.076 -1.133 RESID 35 (L): H 8.794 8.794 8.382 0.412 RESID 36 (C): N 118.373 118.373 118.826 -0.453 RESID 36 (C): C 176.057 176.057 175.304 0.753 RESID 36 (C): CA 57.174 57.174 55.352 1.821 RESID 36 (C): CB 30.306 30.306 29.075 1.231 RESID 36 (C): H 9.042 9.042 8.838 0.204 RESID 37 (L): N 129.256 129.256 125.605 3.651 RESID 37 (L): C 174.090 174.090 175.301 -1.211 RESID 37 (L): CA 56.349 56.349 55.452 0.897 RESID 37 (L): CB 42.689 42.689 42.136 0.553 RESID 37 (L): H 8.811 8.811 8.843 -0.032 RESID 38 (A): N 127.229 127.229 128.394 -1.165 RESID 38 (A): C 174.517 174.517 175.145 -0.628 RESID 38 (A): CA 50.609 50.609 49.459 1.150 RESID 38 (A): CB 24.141 24.141 22.214 1.927 RESID 38 (A): H 8.879 8.879 8.658 0.221 RESID 39 (A): N 117.076 117.076 120.251 -3.175 RESID 39 (A): C 174.665 174.665 174.691 -0.026 RESID 39 (A): CA 51.500 51.500 51.688 -0.188 RESID 39 (A): CB 20.996 20.996 21.573 -0.577 RESID 39 (A): H 6.837 6.837 7.801 -0.964 RESID 40 (E): N 119.966 119.966 118.025 1.941 RESID 40 (E): C 176.205 176.205 176.041 0.164 RESID 40 (E): CA 55.950 55.950 54.622 1.328 RESID 40 (E): CB 31.836 31.836 32.683 -0.847 RESID 40 (E): H 8.413 8.413 8.675 -0.262 RESID 41 (G): N 108.646 108.646 107.324 1.322 RESID 41 (G): C 176.892 176.892 173.411 3.481 RESID 41 (G): CA 45.628 45.628 44.977 0.651 RESID 41 (G): H 8.463 8.463 8.834 -0.371 RESID 43 (G): N 109.557 109.557 112.514 -2.957 RESID 43 (G): C 176.465 176.465 174.429 2.036 RESID 43 (G): CA 45.397 45.397 45.437 -0.040 RESID 43 (G): H 8.510 8.510 7.704 0.806 RESID 44 (N): N 116.850 116.850 123.457 -6.607 RESID 44 (N): C 173.830 173.830 175.337 -1.507 RESID 44 (N): CA 54.184 54.184 52.787 1.397 RESID 44 (N): CB 38.252 38.252 38.161 0.090 RESID 44 (N): H 8.028 8.028 8.690 -0.662 RESID 45 (R): N 118.226 118.226 115.729 2.497 RESID 45 (R): C 174.072 174.072 174.183 -0.111 RESID 45 (R): CA 56.077 56.077 57.192 -1.115 RESID 45 (R): CB 31.231 31.231 27.675 3.555 RESID 45 (R): H 7.759 7.759 7.498 0.261 RESID 46 (L): N 124.643 124.643 118.626 6.017 RESID 46 (L): C 176.447 176.447 177.724 -1.277 RESID 46 (L): CA 54.667 54.667 53.462 1.205 RESID 46 (L): CB 42.605 42.605 42.971 -0.366 RESID 46 (L): H 8.695 8.695 7.551 1.144 RESID 47 (C): N 119.241 119.241 119.687 -0.446 RESID 47 (C): C 176.651 176.651 174.577 2.074 RESID 47 (C): CA 55.885 55.885 57.938 -2.053 RESID 47 (C): CB 31.112 31.112 29.235 1.877 RESID 47 (C): H 9.007 9.007 8.603 0.404 RESID 48 (F): N 114.081 114.081 118.615 -4.534 RESID 48 (F): C 170.342 170.342 173.171 -2.829 RESID 48 (F): CA 57.405 57.405 55.801 1.604 RESID 48 (F): CB 43.263 43.263 40.309 2.954 RESID 48 (F): H 8.647 8.647 8.368 0.279 RESID 49 (L): N 122.287 122.287 119.064 3.223 RESID 49 (L): C 176.236 176.236 176.206 0.030 RESID 49 (L): CA 53.285 53.285 53.678 -0.393 RESID 49 (L): CB 42.907 42.907 45.673 -2.766 RESID 49 (L): H 9.108 9.108 8.852 0.256 RESID 50 (E): N 123.206 123.206 122.746 0.460 RESID 50 (E): C 177.671 177.671 175.350 2.321 RESID 50 (E): CA 57.084 57.084 54.883 2.201 RESID 50 (E): CB 30.123 30.123 33.074 -2.951 RESID 50 (E): H 8.834 8.834 8.589 0.245 RESID 51 (S): N 118.500 118.500 120.301 -1.801 RESID 51 (S): C 176.706 176.706 174.971 1.735 RESID 51 (S): CA 58.560 58.560 58.829 -0.269 RESID 51 (S): CB 63.979 63.979 63.970 0.009 RESID 51 (S): H 8.461 8.461 8.841 -0.380 RESID 52 (T): N 116.205 116.205 115.987 0.218 RESID 52 (T): C 174.808 174.808 175.084 -0.276 RESID 52 (T): CA 61.891 61.891 60.012 1.879 RESID 52 (T): CB 70.076 70.076 70.879 -0.803 RESID 52 (T): H 8.199 8.199 8.327 -0.128 RESID 65 (C): N 117.553 117.553 119.784 -2.231 RESID 65 (C): C 176.948 176.948 174.103 2.845 RESID 65 (C): CA 57.900 57.900 57.457 0.443 RESID 65 (C): CB 30.290 30.290 26.324 3.966 RESID 65 (C): H 7.539 7.539 7.585 -0.046 RESID 66 (T): N 113.614 113.614 118.181 -4.567 RESID 66 (T): C 180.325 180.325 173.420 6.905 RESID 66 (T): CA 63.399 63.399 63.500 -0.101 RESID 66 (T): CB 69.281 69.281 69.303 -0.022 RESID 66 (T): H 6.851 6.851 7.254 -0.403 RESID 67 (F): N 126.248 126.248 125.761 0.487 RESID 67 (F): C 174.424 174.424 173.956 0.468 RESID 67 (F): CA 56.184 56.184 56.748 -0.564 RESID 67 (F): CB 43.291 43.291 44.202 -0.911 RESID 67 (F): H 9.603 9.603 9.336 0.267 RESID 68 (V): N 121.310 121.310 119.192 2.118 RESID 68 (V): C 173.719 173.719 175.618 -1.899 RESID 68 (V): CA 60.935 60.935 60.747 0.188 RESID 68 (V): CB 34.522 34.522 33.962 0.560 RESID 68 (V): H 9.968 9.968 8.700 1.268 RESID 69 (L): N 127.011 127.011 128.924 -1.913 RESID 69 (L): C 177.152 177.152 178.123 -0.971 RESID 69 (L): CA 53.083 53.083 54.546 -1.463 RESID 69 (L): CB 39.652 39.652 39.339 0.313 RESID 69 (L): H 8.135 8.135 8.587 -0.452 RESID 70 (E): N 129.683 129.683 122.736 6.947 RESID 70 (E): C 174.869 174.869 176.953 -2.084 RESID 70 (E): CA 59.747 59.747 59.157 0.590 RESID 70 (E): CB 31.291 31.291 29.780 1.511 RESID 70 (E): H 8.654 8.654 8.409 0.245 RESID 71 (Q): N 110.287 110.287 117.114 -6.827 RESID 71 (Q): C 176.094 176.094 175.002 1.092 RESID 71 (Q): CA 54.030 54.030 54.478 -0.448 RESID 71 (Q): CB 33.112 33.112 32.504 0.608 RESID 71 (Q): H 7.318 7.318 7.666 -0.348 RESID 72 (S): N 116.205 116.205 117.294 -1.089 RESID 72 (S): C 174.035 174.035 173.405 0.630 RESID 72 (S): CA 58.132 58.132 58.166 -0.034 RESID 72 (S): CB 64.295 64.295 63.286 1.009 RESID 72 (S): H 8.380 8.380 8.665 -0.285 RESID 73 (L): N 127.858 127.858 124.582 3.276 RESID 73 (L): C 173.701 173.701 175.676 -1.975 RESID 73 (L): CA 53.347 53.347 53.276 0.071 RESID 73 (L): CB 45.926 45.926 44.995 0.930 RESID 73 (L): H 9.532 9.532 8.929 0.603 RESID 74 (S): N 115.724 115.724 115.111 0.613 RESID 74 (S): C 177.541 177.541 175.920 1.621 RESID 74 (S): CA 57.905 57.905 58.011 -0.106 RESID 74 (S): CB 63.901 63.901 63.644 0.257 RESID 74 (S): H 8.240 8.240 8.232 0.008 RESID 75 (V): N 122.994 122.994 127.768 -4.774 RESID 75 (V): C 174.610 174.610 177.499 -2.889 RESID 75 (V): CA 67.104 67.104 66.836 0.268 RESID 75 (V): CB 30.953 30.953 31.084 -0.131 RESID 75 (V): H 9.056 9.056 8.922 0.134 RESID 76 (R): N 119.193 119.193 120.684 -1.491 RESID 76 (R): C 178.228 178.228 178.429 -0.201 RESID 76 (R): CA 59.087 59.087 59.899 -0.812 RESID 76 (R): CB 29.280 29.280 29.745 -0.465 RESID 76 (R): H 8.137 8.137 7.738 0.399 RESID 77 (A): N 122.977 122.977 120.806 2.171 RESID 77 (A): C 178.506 178.506 179.645 -1.139 RESID 77 (A): CA 54.926 54.926 54.851 0.075 RESID 77 (A): CB 18.231 18.231 18.087 0.144 RESID 77 (A): H 7.699 7.699 7.969 -0.270 RESID 78 (L): N 121.115 121.115 119.493 1.622 RESID 78 (L): C 180.640 180.640 178.655 1.985 RESID 78 (L): CA 57.985 57.985 57.601 0.384 RESID 78 (L): CB 40.522 40.522 41.110 -0.588 RESID 78 (L): H 8.303 8.303 8.282 0.021 RESID 79 (Q): N 116.873 116.873 117.129 -0.256 RESID 79 (Q): C 177.875 177.875 178.413 -0.538 RESID 79 (Q): CA 59.069 59.069 59.053 0.016 RESID 79 (Q): CB 27.254 27.254 28.306 -1.052 RESID 79 (Q): H 8.390 8.390 8.279 0.111 RESID 80 (E): N 120.455 120.455 120.843 -0.388 RESID 80 (E): C 179.749 179.749 178.574 1.175 RESID 80 (E): CA 59.413 59.413 58.892 0.521 RESID 80 (E): CB 29.142 29.142 29.096 0.046 RESID 80 (E): H 7.942 7.942 7.848 0.094 RESID 81 (M): N 120.541 120.541 118.971 1.570 RESID 81 (M): C 178.599 178.599 178.535 0.064 RESID 81 (M): CA 59.665 59.665 58.309 1.357 RESID 81 (M): CB 32.534 32.534 32.327 0.207 RESID 81 (M): H 7.870 7.870 8.142 -0.272 RESID 82 (L): N 119.662 119.662 118.383 1.279 RESID 82 (L): C 179.638 179.638 179.805 -0.167 RESID 82 (L): CA 57.669 57.669 57.199 0.470 RESID 82 (L): CB 40.783 40.783 41.459 -0.676 RESID 82 (L): H 8.488 8.488 7.887 0.601 RESID 83 (A): N 120.827 120.827 121.829 -1.002 RESID 83 (A): C 179.323 179.323 179.633 -0.310 RESID 83 (A): CA 54.073 54.073 54.846 -0.773 RESID 83 (A): CB 18.326 18.326 18.261 0.066 RESID 83 (A): H 7.704 7.704 8.211 -0.507 RESID 84 (N): N 115.853 115.853 114.694 1.159 RESID 84 (N): C 178.944 178.944 176.125 2.819 RESID 84 (N): CA 54.167 54.167 55.263 -1.095 RESID 84 (N): CB 39.465 39.465 38.333 1.133 RESID 84 (N): H 7.729 7.729 7.986 -0.257 RESID 85 (T): N 112.611 112.611 111.003 1.608 RESID 85 (T): C 175.569 175.569 175.244 0.325 RESID 85 (T): CA 63.086 63.086 63.029 0.057 RESID 85 (T): CB 70.071 70.071 68.868 1.204 RESID 85 (T): H 7.698 7.698 7.434 0.264 RESID 86 (V): N 121.812 121.812 121.722 0.090 RESID 86 (V): C 174.573 174.573 176.318 -1.745 RESID 86 (V): CA 62.811 62.811 64.787 -1.976 RESID 86 (V): CB 32.730 32.730 31.812 0.918 RESID 86 (V): H 7.874 7.874 7.331 0.543 RESID 87 (E): N 124.330 124.330 120.175 4.155 RESID 87 (E): C 176.280 176.280 176.514 -0.234 RESID 87 (E): CA 56.877 56.877 56.074 0.803 RESID 87 (E): CB 29.852 29.852 28.594 1.258 RESID 87 (E): H 8.403 8.403 8.096 0.307 RESID 88 (K): N 122.065 122.065 122.545 -0.480 RESID 88 (K): C 176.966 176.966 176.012 0.954 RESID 88 (K): CA 56.799 56.799 57.217 -0.418 RESID 88 (K): CB 32.597 32.597 31.358 1.239 RESID 88 (K): H 8.330 8.330 8.089 0.241 RESID 89 (S): N 116.192 116.192 115.604 0.588 RESID 89 (S): C 176.865 176.865 174.663 2.202 RESID 89 (S): CA 59.008 59.008 59.028 -0.020 RESID 89 (S): CB 63.765 63.765 63.456 0.309 RESID 89 (S): H 8.247 8.247 8.524 -0.277 RESID 90 (E): N 122.006 122.006 119.905 2.101 RESID 90 (E): C 174.702 174.702 176.742 -2.040 RESID 90 (E): CA 57.231 57.231 55.460 1.771 RESID 90 (E): CB 29.442 29.442 30.972 -1.530 RESID 90 (E): H 8.560 8.560 7.476 1.084 RESID 91 (G): N 110.052 110.052 106.426 3.626 RESID 91 (G): C 177.170 177.170 174.092 3.078 RESID 91 (G): CA 45.634 45.634 44.765 0.869 RESID 91 (G): H 8.358 8.358 8.575 -0.217 RESID 92 (Q): N 120.053 120.053 119.555 0.498 RESID 92 (Q): C 173.905 173.905 175.720 -1.815 RESID 92 (Q): CA 55.261 55.261 54.913 0.348 RESID 92 (Q): CB 29.573 29.573 29.503 0.070 RESID 92 (Q): H 8.075 8.075 8.117 -0.042 RESID 93 (V): N 123.434 123.434 121.378 2.056 RESID 93 (V): C 175.667 175.667 175.547 0.120 RESID 93 (V): CA 62.914 62.914 62.324 0.591 RESID 93 (V): CB 32.629 32.629 31.913 0.716 RESID 93 (V): H 8.370 8.370 8.313 0.057 RESID 94 (D): N 125.761 125.761 120.925 4.836 RESID 94 (D): C 175.704 175.704 175.837 -0.133 RESID 94 (D): CA 53.743 53.743 54.546 -0.803 RESID 94 (D): CB 40.771 40.771 39.433 1.338 RESID 94 (D): H 8.550 8.550 8.041 0.509 RESID 95 (V): N 125.064 125.064 120.526 4.538 RESID 95 (V): C 176.465 176.465 177.310 -0.845 RESID 95 (V): CA 65.487 65.487 63.926 1.561 RESID 95 (V): CB 31.773 31.773 31.723 0.050 RESID 95 (V): H 8.300 8.300 7.587 0.713 RESID 96 (E): N 120.880 120.880 121.786 -0.906 RESID 96 (E): C 177.523 177.523 177.760 -0.237 RESID 96 (E): CA 59.157 59.157 59.062 0.095 RESID 96 (E): CB 28.575 28.575 29.374 -0.799 RESID 96 (E): H 8.297 8.297 8.793 -0.496 RESID 97 (K): N 121.943 121.943 119.164 2.779 RESID 97 (K): C 179.434 179.434 178.683 0.751 RESID 97 (K): CA 59.186 59.186 57.548 1.637 RESID 97 (K): CB 32.036 32.036 32.600 -0.564 RESID 97 (K): H 7.979 7.979 8.087 -0.108 RESID 98 (W): N 121.420 121.420 122.991 -1.571 RESID 98 (W): C 178.673 178.673 177.633 1.040 RESID 98 (W): CA 60.176 60.176 60.567 -0.391 RESID 98 (W): CB 29.340 29.340 29.310 0.030 RESID 98 (W): H 8.202 8.202 8.265 -0.063 RESID 99 (K): N 118.236 118.236 116.602 1.634 RESID 99 (K): C 177.374 177.374 178.821 -1.447 RESID 99 (K): CA 59.812 59.812 59.709 0.103 RESID 99 (K): CB 32.042 32.042 31.892 0.150 RESID 99 (K): H 8.346 8.346 8.642 -0.296 RESID 100 (F): N 120.365 120.365 120.539 -0.174 RESID 100 (F): C 179.193 179.193 177.157 2.036 RESID 100 (F): CA 60.902 60.902 61.219 -0.317 RESID 100 (F): CB 38.875 38.875 39.094 -0.219 RESID 100 (F): H 7.916 7.916 7.715 0.201 RESID 101 (M): N 121.837 121.837 121.207 0.630 RESID 101 (M): C 178.172 178.172 178.092 0.080 RESID 101 (M): CA 58.625 58.625 57.586 1.039 RESID 101 (M): CB 32.081 32.081 32.302 -0.221 RESID 101 (M): H 8.393 8.393 8.139 0.254 RESID 102 (M): N 119.901 119.901 118.140 1.761 RESID 102 (M): C 178.655 178.655 177.498 1.157 RESID 102 (M): CA 57.867 57.867 59.088 -1.221 RESID 102 (M): CB 32.414 32.414 31.909 0.505 RESID 102 (M): H 8.174 8.174 8.173 0.001 RESID 103 (K): N 120.555 120.555 119.703 0.852 RESID 103 (K): C 177.857 177.857 178.974 -1.117 RESID 103 (K): CA 58.592 58.592 59.632 -1.040 RESID 103 (K): CB 31.816 31.816 32.135 -0.319 RESID 103 (K): H 7.899 7.899 7.898 0.001 RESID 104 (T): N 115.450 115.450 115.398 0.052 RESID 104 (T): C 179.267 179.267 176.339 2.928 RESID 104 (T): CA 64.914 64.914 66.084 -1.170 RESID 104 (T): CB 69.103 69.103 68.682 0.421 RESID 104 (T): H 7.895 7.895 8.183 -0.288 RESID 105 (A): N 124.862 124.862 123.623 1.239 RESID 105 (A): C 176.057 176.057 179.320 -3.263 RESID 105 (A): CA 54.106 54.106 55.150 -1.044 RESID 105 (A): CB 18.493 18.493 18.067 0.426 RESID 105 (A): H 7.896 7.896 7.941 -0.045 RESID 106 (Q): N 117.285 117.285 118.838 -1.553 RESID 106 (Q): C 178.655 178.655 178.383 0.272 RESID 106 (Q): CA 56.913 56.913 57.355 -0.442 RESID 106 (Q): CB 29.148 29.148 28.830 0.318 RESID 106 (Q): H 7.944 7.944 8.189 -0.245 RESID 107 (G): N 107.494 107.494 106.654 0.840 RESID 107 (G): C 177.597 177.597 175.537 2.060 RESID 107 (G): CA 45.975 45.975 45.056 0.919 RESID 107 (G): H 7.852 7.852 8.148 -0.296 RESID 108 (G): N 109.642 109.642 110.528 -0.886 RESID 108 (G): C 174.740 174.740 174.565 0.175 RESID 108 (G): CA 45.151 45.151 45.077 0.074 RESID 108 (G): H 8.313 8.313 8.014 0.299 RESID 109 (G): N 108.058 108.058 107.841 0.217 RESID 109 (G): C 174.313 174.313 172.463 1.850 RESID 109 (G): CA 44.659 44.659 44.235 0.424 RESID 109 (G): H 8.059 8.059 7.520 0.539 RESID 110 (H): N 118.432 118.432 118.226 0.206 RESID 110 (H): C 173.348 173.348 175.099 -1.751 RESID 110 (H): CA 55.590 55.590 56.899 -1.309 RESID 110 (H): CB 28.502 28.502 30.929 -2.427 RESID 110 (H): H 8.261 8.261 8.212 0.049 RESID 111 (R): N 122.052 122.052 122.193 -0.141 RESID 111 (R): C 174.908 174.908 175.438 -0.530 RESID 111 (R): CA 55.233 55.233 54.708 0.526 RESID 111 (R): CB 31.125 31.125 33.271 -2.146 RESID 111 (R): H 8.597 8.597 9.000 -0.403 RESID 112 (T): N 120.248 120.248 118.616 1.632 RESID 112 (T): C 176.447 176.447 174.487 1.960 RESID 112 (T): CA 63.723 63.723 63.070 0.653 RESID 112 (T): CB 68.984 68.984 69.587 -0.603 RESID 112 (T): H 8.577 8.577 8.399 0.178 RESID 113 (L): N 130.382 130.382 126.340 4.042 RESID 113 (L): C 174.294 174.294 175.247 -0.953 RESID 113 (L): CA 56.791 56.791 55.028 1.763 RESID 113 (L): CB 41.705 41.705 42.700 -0.995 RESID 113 (L): H 8.515 8.515 8.802 -0.287 RESID 114 (L): N 118.829 118.829 122.469 -3.640 RESID 114 (L): C 175.278 175.278 176.787 -1.509 RESID 114 (L): CA 51.667 51.667 52.703 -1.036 RESID 114 (L): CB 42.454 42.454 43.918 -1.464 RESID 114 (L): H 6.454 6.454 8.039 -1.585 RESID 115 (Y): N 119.059 119.059 121.288 -2.229 RESID 115 (Y): C 177.152 177.152 177.309 -0.157 RESID 115 (Y): CA 62.452 62.452 60.912 1.540 RESID 115 (Y): CB 38.058 38.058 38.398 -0.340 RESID 115 (Y): H 8.797 8.797 8.531 0.266 RESID 116 (G): N 115.795 115.795 110.603 5.192 RESID 116 (G): C 178.061 178.061 174.223 3.838 RESID 116 (G): CA 45.100 45.100 45.443 -0.343 RESID 116 (G): H 9.672 9.672 9.072 0.600 RESID 117 (H): N 122.193 122.193 121.622 0.571 RESID 117 (H): C 175.463 175.463 173.803 1.660 RESID 117 (H): CA 56.119 56.119 56.054 0.065 RESID 117 (H): CB 32.293 32.293 30.285 2.008 RESID 117 (H): H 8.113 8.113 7.676 0.437 RESID 118 (A): N 120.893 120.893 126.441 -5.548 RESID 118 (A): C 173.775 173.775 176.098 -2.323 RESID 118 (A): CA 50.378 50.378 51.376 -0.998 RESID 118 (A): CB 21.646 21.646 19.585 2.061 RESID 118 (A): H 9.458 9.458 8.849 0.609 RESID 120 (L): N 119.631 119.631 123.653 -4.022 RESID 120 (L): C 173.367 173.367 174.716 -1.349 RESID 120 (L): CA 56.217 56.217 52.885 3.332 RESID 120 (L): CB 39.519 39.519 44.107 -4.588 RESID 120 (L): H 8.746 8.746 8.268 0.478 RESID 121 (L): N 118.900 118.900 127.018 -8.118 RESID 121 (L): C 171.400 171.400 175.724 -4.324 RESID 121 (L): CA 52.852 52.852 53.722 -0.870 RESID 121 (L): CB 43.452 43.452 42.780 0.672 RESID 121 (L): H 8.590 8.590 8.608 -0.018 RESID 122 (R): N 123.588 123.588 124.987 -1.399 RESID 122 (R): C 176.465 176.465 175.480 0.985 RESID 122 (R): CA 54.403 54.403 54.005 0.398 RESID 122 (R): CB 32.897 32.897 31.700 1.197 RESID 122 (R): H 9.077 9.077 8.794 0.283 RESID 123 (H): N 131.440 131.440 127.627 3.813 RESID 123 (H): C 175.704 175.704 175.569 0.135 RESID 123 (H): CA 56.637 56.637 56.821 -0.184 RESID 123 (H): CB 31.261 31.261 30.113 1.148 RESID 123 (H): H 9.622 9.622 8.499 1.123 RESID 124 (S): N 127.024 127.024 125.246 1.778 RESID 124 (S): C 175.686 175.686 175.478 0.208 RESID 124 (S): CA 62.010 62.010 61.257 0.753 RESID 124 (S): CB 62.912 62.912 62.833 0.079 RESID 124 (S): H 7.840 7.840 7.804 0.036 RESID 125 (Y): N 119.708 119.708 120.448 -0.740 RESID 125 (Y): C 180.696 180.696 177.016 3.680 RESID 125 (Y): CA 60.903 60.903 60.730 0.173 RESID 125 (Y): CB 38.744 38.744 38.566 0.178 RESID 125 (Y): H 8.746 8.746 7.422 1.324 RESID 126 (S): N 110.333 110.333 112.782 -2.449 RESID 126 (S): C 176.543 176.543 176.240 0.303 RESID 126 (S): CA 59.366 59.366 59.762 -0.396 RESID 126 (S): CB 65.282 65.282 64.820 0.462 RESID 126 (S): H 7.004 7.004 8.167 -1.163 RESID 127 (G): N 113.322 113.322 111.322 2.000 RESID 127 (G): C 176.428 176.428 174.274 2.154 RESID 127 (G): CA 46.064 46.064 45.404 0.660 RESID 127 (G): H 8.181 8.181 8.477 -0.296 RESID 128 (M): N 118.598 118.598 119.331 -0.733 RESID 128 (M): C 173.200 173.200 175.112 -1.912 RESID 128 (M): CA 55.429 55.429 56.551 -1.122 RESID 128 (M): CB 35.988 35.988 34.220 1.768 RESID 128 (M): H 7.551 7.551 7.454 0.097 RESID 129 (Y): N 116.715 116.715 114.405 2.310 RESID 129 (Y): C 172.884 172.884 175.823 -2.939 RESID 129 (Y): CA 58.658 58.658 57.142 1.516 RESID 129 (Y): CB 40.914 40.914 41.295 -0.381 RESID 129 (Y): H 8.923 8.923 8.556 0.367 RESID 130 (L): N 123.061 123.061 124.988 -1.927 RESID 130 (L): C 176.677 176.677 176.472 0.205 RESID 130 (L): CA 56.311 56.311 56.281 0.030 RESID 130 (L): CB 42.909 42.909 42.396 0.513 RESID 130 (L): H 8.236 8.236 9.003 -0.767 RESID 131 (C): N 126.618 126.618 127.910 -1.292 RESID 131 (C): C 177.616 177.616 173.040 4.576 RESID 131 (C): CA 57.028 57.028 57.104 -0.076 RESID 131 (C): CB 32.339 32.339 30.552 1.787 RESID 131 (C): H 9.516 9.516 9.534 -0.018 RESID 132 (C): N 124.860 124.860 127.141 -2.281 RESID 132 (C): C 172.309 172.309 174.320 -2.011 RESID 132 (C): CA 59.436 59.436 57.760 1.676 RESID 132 (C): CB 27.383 27.383 26.197 1.186 RESID 132 (C): H 8.142 8.142 8.202 -0.060 RESID 133 (L): N 131.382 131.382 128.036 3.346 RESID 133 (L): C 174.035 174.035 177.591 -3.556 RESID 133 (L): CA 54.799 54.799 54.354 0.445 RESID 133 (L): CB 41.109 41.109 42.531 -1.422 RESID 133 (L): H 9.008 9.008 8.216 0.792 RESID 134 (S): N 112.103 112.103 114.248 -2.145 RESID 134 (S): C 175.519 175.519 174.175 1.344 RESID 134 (S): CA 58.320 58.320 57.967 0.353 RESID 134 (S): CB 63.979 63.979 62.838 1.141 RESID 134 (S): H 8.229 8.229 8.488 -0.259 RESID 135 (T): N 111.693 111.693 111.967 -0.274 RESID 135 (T): C 174.535 174.535 174.956 -0.421 RESID 135 (T): CA 60.703 60.703 61.002 -0.299 RESID 135 (T): CB 70.624 70.624 70.256 0.368 RESID 135 (T): H 7.292 7.292 7.342 -0.050 RESID 136 (S): N 117.260 117.260 122.796 -5.536 RESID 136 (S): C 173.478 173.478 174.810 -1.332 RESID 136 (S): CA 57.537 57.537 61.147 -3.610 RESID 136 (S): CB 64.593 64.593 63.697 0.896 RESID 136 (S): H 8.544 8.544 9.119 -0.575 RESID 137 (R): N 124.804 124.804 116.035 8.769 RESID 137 (R): C 175.000 175.000 175.792 -0.792 RESID 137 (R): CA 56.922 56.922 57.140 -0.218 RESID 137 (R): CB 30.733 30.733 31.506 -0.773 RESID 137 (R): H 9.231 9.231 7.669 1.562 RESID 138 (S): N 126.225 126.225 114.009 12.216 RESID 138 (S): C 175.871 175.871 174.519 1.352 RESID 138 (S): CA 61.891 61.891 58.125 3.766 RESID 138 (S): CB 62.730 62.730 65.233 -2.503 RESID 138 (S): H 7.891 7.891 8.223 -0.332 RESID 140 (T): N 114.799 114.799 113.782 1.017 RESID 140 (T): C 173.756 173.756 173.929 -0.173 RESID 140 (T): CA 62.895 62.895 62.978 -0.083 RESID 140 (T): CB 69.332 69.332 68.499 0.833 RESID 140 (T): H 8.168 8.168 8.223 -0.055 RESID 141 (D): N 121.772 121.772 125.859 -4.087 RESID 141 (D): C 174.795 174.795 174.870 -0.075 RESID 141 (D): CA 54.001 54.001 53.122 0.879 RESID 141 (D): CB 40.914 40.914 43.627 -2.713 RESID 141 (D): H 8.049 8.049 8.274 -0.225 RESID 142 (K): N 121.585 121.585 121.366 0.219 RESID 142 (K): C 176.274 176.274 176.383 -0.109 RESID 142 (K): CA 57.106 57.106 56.037 1.069 RESID 142 (K): CB 31.369 31.369 33.035 -1.666 RESID 142 (K): H 8.376 8.376 8.337 0.039 RESID 143 (L): N 119.604 119.604 118.597 1.007 RESID 143 (L): C 176.798 176.798 176.517 0.281 RESID 143 (L): CA 55.261 55.261 55.289 -0.028 RESID 143 (L): CB 41.487 41.487 41.301 0.186 RESID 143 (L): H 8.262 8.262 8.174 0.088 RESID 144 (A): N 123.881 123.881 120.505 3.376 RESID 144 (A): C 176.410 176.410 177.311 -0.901 RESID 144 (A): CA 51.335 51.335 53.054 -1.719 RESID 144 (A): CB 20.924 20.924 19.477 1.446 RESID 144 (A): H 7.614 7.614 8.041 -0.427 RESID 145 (F): N 120.083 120.083 119.750 0.333 RESID 145 (F): C 176.948 176.948 175.617 1.331 RESID 145 (F): CA 55.872 55.872 56.871 -0.999 RESID 145 (F): CB 42.468 42.468 41.286 1.182 RESID 145 (F): H 8.647 8.647 8.554 0.093 RESID 146 (D): N 119.893 119.893 120.097 -0.204 RESID 146 (D): C 175.519 175.519 174.428 1.091 RESID 146 (D): CA 54.679 54.679 54.393 0.286 RESID 146 (D): CB 42.169 42.169 42.966 -0.797 RESID 146 (D): H 8.692 8.692 8.942 -0.250 RESID 147 (V): N 118.800 118.800 121.830 -3.030 RESID 147 (V): C 174.053 174.053 175.610 -1.557 RESID 147 (V): CA 60.671 60.671 61.346 -0.675 RESID 147 (V): CB 35.326 35.326 33.427 1.899 RESID 147 (V): H 8.224 8.224 8.611 -0.387 RESID 148 (G): N 113.226 113.226 114.291 -1.065 RESID 148 (G): C 175.141 175.141 172.154 2.987 RESID 148 (G): CA 45.384 45.384 44.112 1.272 RESID 148 (G): H 8.594 8.594 8.970 -0.376 RESID 149 (L): N 120.880 120.880 119.604 1.276 RESID 149 (L): C 170.973 170.973 175.236 -4.263 RESID 149 (L): CA 53.299 53.299 53.637 -0.338 RESID 149 (L): CB 43.938 43.938 45.520 -1.582 RESID 149 (L): H 8.303 8.303 8.133 0.170 RESID 150 (Q): N 118.978 118.978 120.243 -1.265 RESID 150 (Q): C 177.133 177.133 175.916 1.217 RESID 150 (Q): CA 54.723 54.723 54.967 -0.244 RESID 150 (Q): CB 32.690 32.690 32.357 0.333 RESID 150 (Q): H 9.115 9.115 8.701 0.414 RESID 151 (E): N 121.344 121.344 124.734 -3.390 RESID 151 (E): C 175.333 175.333 176.042 -0.709 RESID 151 (E): CA 59.140 59.140 58.566 0.574 RESID 151 (E): CB 30.735 30.735 29.867 0.868 RESID 151 (E): H 9.142 9.142 8.829 0.313 RESID 152 (D): N 117.494 117.494 118.372 -0.878 RESID 152 (D): C 176.391 176.391 176.765 -0.374 RESID 152 (D): CA 54.139 54.139 54.598 -0.459 RESID 152 (D): CB 41.920 41.920 41.557 0.363 RESID 152 (D): H 8.023 8.023 8.159 -0.136 RESID 153 (T): N 111.969 111.969 107.814 4.155 RESID 153 (T): C 175.964 175.964 174.818 1.146 RESID 153 (T): CA 61.894 61.894 62.047 -0.152 RESID 153 (T): CB 68.903 68.903 69.167 -0.264 RESID 153 (T): H 7.985 7.985 8.038 -0.053 RESID 154 (T): N 113.978 113.978 113.360 0.618 RESID 154 (T): C 175.000 175.000 175.150 -0.150 RESID 154 (T): CA 62.359 62.359 62.797 -0.438 RESID 154 (T): CB 69.210 69.210 68.651 0.559 RESID 154 (T): H 7.790 7.790 7.628 0.162 RESID 155 (G): N 108.411 108.411 114.420 -6.009 RESID 155 (G): C 174.702 174.702 172.478 2.224 RESID 155 (G): CA 44.737 44.737 44.694 0.043 RESID 155 (G): H 7.639 7.639 8.139 -0.500 RESID 156 (E): N 118.666 118.666 120.496 -1.830 RESID 156 (E): C 173.571 173.571 177.865 -4.294 RESID 156 (E): CA 59.352 59.352 56.976 2.376 RESID 156 (E): CB 31.248 31.248 30.338 0.910 RESID 156 (E): H 8.606 8.606 8.715 -0.109 RESID 157 (A): N 118.664 118.664 123.765 -5.101 RESID 157 (A): C 177.727 177.727 178.370 -0.643 RESID 157 (A): CA 55.063 55.063 54.711 0.352 RESID 157 (A): CB 18.856 18.856 18.296 0.560 RESID 157 (A): H 8.159 8.159 8.491 -0.332 RESID 158 (C): N 114.681 114.681 114.920 -0.239 RESID 158 (C): C 179.972 179.972 173.668 6.304 RESID 158 (C): CA 57.585 57.585 58.785 -1.200 RESID 158 (C): CB 27.977 27.977 26.773 1.204 RESID 158 (C): H 7.973 7.973 8.227 -0.254 RESID 165 (A): N 122.416 122.416 128.467 -6.051 RESID 165 (A): C 176.743 176.743 177.729 -0.986 RESID 165 (A): CA 52.390 52.390 53.897 -1.507 RESID 165 (A): CB 20.486 20.486 19.356 1.130 RESID 165 (A): H 8.190 8.190 8.567 -0.377 RESID 166 (S): N 111.681 111.681 112.535 -0.854 RESID 166 (S): C 176.876 176.876 174.445 2.431 RESID 166 (S): CA 56.863 56.863 57.166 -0.303 RESID 166 (S): CB 65.738 65.738 64.609 1.129 RESID 166 (S): H 7.690 7.690 7.689 0.001 RESID 167 (K): N 121.655 121.655 120.014 1.641 RESID 167 (K): C 175.241 175.241 176.601 -1.360 RESID 167 (K): CA 55.297 55.297 56.938 -1.641 RESID 167 (K): CB 31.364 31.364 32.636 -1.272 RESID 167 (K): H 8.230 8.230 8.525 -0.295 RESID 168 (Q): N 117.832 117.832 117.675 0.157 RESID 168 (Q): C 176.836 176.836 176.305 0.531 RESID 168 (Q): CA 57.366 57.366 56.368 0.998 RESID 168 (Q): CB 28.979 28.979 28.787 0.192 RESID 168 (Q): H 8.134 8.134 8.107 0.027 RESID 169 (R): N 117.052 117.052 119.247 -2.195 RESID 169 (R): C 175.946 175.946 175.564 0.382 RESID 169 (R): CA 52.885 52.885 53.859 -0.974 RESID 169 (R): CB 32.795 32.795 30.910 1.885 RESID 169 (R): H 7.209 7.209 7.605 -0.396 RESID 170 (S): N 114.335 114.335 116.569 -2.234 RESID 170 (S): C 174.387 174.387 173.553 0.834 RESID 170 (S): CA 56.976 56.976 56.839 0.137 RESID 170 (S): CB 66.348 66.348 65.474 0.874 RESID 170 (S): H 8.279 8.279 8.746 -0.467 RESID 171 (E): N 121.428 121.428 123.825 -2.397 RESID 171 (E): C 173.293 173.293 176.836 -3.543 RESID 171 (E): CA 58.658 58.658 57.056 1.603 RESID 171 (E): CB 28.693 28.693 28.473 0.220 RESID 171 (E): H 8.540 8.540 8.743 -0.203 RESID 172 (G): N 113.162 113.162 114.337 -1.175 RESID 172 (G): C 177.504 177.504 173.999 3.505 RESID 172 (G): CA 45.452 45.452 45.293 0.159 RESID 172 (G): H 8.676 8.676 8.746 -0.070 RESID 173 (E): N 119.545 119.545 121.337 -1.792 RESID 173 (E): C 173.311 173.311 176.370 -3.059 RESID 173 (E): CA 55.689 55.689 55.563 0.126 RESID 173 (E): CB 31.204 31.204 31.353 -0.149 RESID 173 (E): H 7.805 7.805 7.715 0.090 RESID 174 (K): N 120.834 120.834 122.079 -1.245 RESID 174 (K): C 175.352 175.352 176.464 -1.112 RESID 174 (K): CA 57.207 57.207 57.610 -0.403 RESID 174 (K): CB 34.185 34.185 32.757 1.428 RESID 174 (K): H 8.215 8.215 8.470 -0.255 RESID 175 (V): N 122.529 122.529 124.285 -1.756 RESID 175 (V): C 176.595 176.595 175.519 1.076 RESID 175 (V): CA 63.046 63.046 62.182 0.864 RESID 175 (V): CB 31.265 31.265 31.687 -0.422 RESID 175 (V): H 7.914 7.914 8.566 -0.652 RESID 176 (R): N 127.622 127.622 127.531 0.091 RESID 176 (R): C 175.742 175.742 176.796 -1.054 RESID 176 (R): CA 55.767 55.767 54.525 1.242 RESID 176 (R): CB 30.480 30.480 31.433 -0.953 RESID 176 (R): H 7.570 7.570 9.277 -1.707 RESID 177 (V): N 122.521 122.521 122.873 -0.352 RESID 177 (V): C 177.523 177.523 177.416 0.107 RESID 177 (V): CA 65.322 65.322 64.073 1.249 RESID 177 (V): CB 31.431 31.431 30.592 0.839 RESID 177 (V): H 8.276 8.276 7.959 0.317 RESID 179 (D): N 122.577 122.577 124.064 -1.487 RESID 179 (D): C 174.554 174.554 175.562 -1.008 RESID 179 (D): CA 54.687 54.687 54.870 -0.183 RESID 179 (D): CB 40.417 40.417 41.468 -1.051 RESID 179 (D): H 7.848 7.848 7.936 -0.088 RESID 180 (D): N 121.916 121.916 124.109 -2.193 RESID 180 (D): C 174.610 174.610 176.189 -1.579 RESID 180 (D): CA 54.379 54.379 55.302 -0.923 RESID 180 (D): CB 42.178 42.178 40.959 1.219 RESID 180 (D): H 8.521 8.521 8.534 -0.013 RESID 181 (L): N 121.499 121.499 123.367 -1.868 RESID 181 (L): C 175.166 175.166 176.740 -1.574 RESID 181 (L): CA 54.379 54.379 53.745 0.634 RESID 181 (L): CB 45.395 45.395 44.424 0.971 RESID 181 (L): H 9.782 9.782 9.051 0.731 RESID 185 (S): N 122.939 122.939 122.129 0.810 RESID 185 (S): C 175.871 175.871 175.593 0.278 RESID 185 (S): CA 57.514 57.514 57.986 -0.472 RESID 185 (S): CB 62.772 62.772 63.295 -0.523 RESID 185 (S): H 9.183 9.183 8.924 0.259 RESID 186 (V): N 131.799 131.799 129.548 2.251 RESID 186 (V): C 177.226 177.226 177.227 -0.001 RESID 186 (V): CA 65.883 65.883 65.613 0.270 RESID 186 (V): CB 31.190 31.190 31.789 -0.599 RESID 186 (V): H 8.285 8.285 8.519 -0.234 RESID 187 (S): N 110.228 110.228 114.870 -4.642 RESID 187 (S): C 177.077 177.077 175.417 1.660 RESID 187 (S): CA 60.200 60.200 60.236 -0.036 RESID 187 (S): CB 62.264 62.264 63.609 -1.345 RESID 187 (S): H 7.000 7.000 7.868 -0.868 RESID 188 (S): N 115.022 115.022 115.283 -0.261 RESID 188 (S): C 176.632 176.632 173.047 3.585 RESID 188 (S): CA 58.889 58.889 58.358 0.531 RESID 188 (S): CB 66.818 66.818 64.494 2.324 RESID 188 (S): H 7.886 7.886 7.533 0.353 RESID 189 (E): N 118.477 118.477 118.892 -0.415 RESID 189 (E): C 175.000 175.000 174.460 0.540 RESID 189 (E): CA 58.562 58.562 57.910 0.652 RESID 189 (E): CB 27.420 27.420 27.540 -0.120 RESID 189 (E): H 7.929 7.929 8.292 -0.363 RESID 190 (R): N 116.828 116.828 116.912 -0.084 RESID 190 (R): C 173.868 173.868 175.917 -2.049 RESID 190 (R): CA 54.238 54.238 54.465 -0.228 RESID 190 (R): CB 32.141 32.141 33.034 -0.893 RESID 190 (R): H 6.723 6.723 7.254 -0.531 RESID 191 (Y): N 118.733 118.733 121.244 -2.511 RESID 191 (Y): C 174.368 174.368 177.362 -2.994 RESID 191 (Y): CA 57.405 57.405 58.674 -1.269 RESID 191 (Y): CB 39.444 39.444 39.476 -0.032 RESID 191 (Y): H 8.912 8.912 9.007 -0.095 RESID 192 (L): N 123.460 123.460 124.603 -1.143 RESID 192 (L): C 176.753 176.753 176.083 0.670 RESID 192 (L): CA 57.061 57.061 54.206 2.855 RESID 192 (L): CB 41.351 41.351 40.594 0.757 RESID 192 (L): H 8.836 8.836 8.920 -0.084 RESID 193 (H): N 134.195 134.195 125.277 8.918 RESID 193 (H): C 178.766 178.766 174.443 4.323 RESID 193 (H): CA 56.349 56.349 56.069 0.280 RESID 193 (H): CB 31.613 31.613 31.858 -0.245 RESID 193 (H): H 10.227 10.227 8.907 1.320 RESID 194 (L): N 128.500 128.500 126.941 1.559 RESID 194 (L): C 170.268 170.268 175.253 -4.985 RESID 194 (L): CA 54.139 54.139 54.085 0.054 RESID 194 (L): CB 44.036 44.036 43.174 0.862 RESID 194 (L): H 7.784 7.784 7.652 0.132 RESID 195 (S): N 122.195 122.195 122.943 -0.748 RESID 195 (S): C 174.740 174.740 173.382 1.358 RESID 195 (S): CA 56.814 56.814 57.339 -0.525 RESID 195 (S): CB 66.260 66.260 65.895 0.365 RESID 195 (S): H 9.042 9.042 8.827 0.215 RESID 196 (Y): N 124.809 124.809 125.676 -0.867 RESID 196 (Y): C 172.439 172.439 175.781 -3.342 RESID 196 (Y): CA 57.019 57.019 56.690 0.329 RESID 196 (Y): CB 39.817 39.817 38.508 1.309 RESID 196 (Y): H 8.657 8.657 8.841 -0.184 RESID 197 (G): N 114.111 114.111 115.532 -1.421 RESID 197 (G): C 176.113 176.113 174.139 1.974 RESID 197 (G): CA 45.492 45.492 44.139 1.353 RESID 197 (G): H 8.030 8.030 8.193 -0.163 RESID 200 (S): N 113.158 113.158 116.172 -3.014 RESID 200 (S): C 172.661 172.661 171.584 1.077 RESID 200 (S): CA 56.890 56.890 56.660 0.230 RESID 200 (S): CB 65.522 65.522 64.684 0.838 RESID 200 (S): H 6.893 6.893 7.156 -0.263 RESID 201 (W): N 122.521 122.521 119.879 2.642 RESID 201 (W): C 171.813 171.813 175.799 -3.986 RESID 201 (W): CA 56.990 56.990 56.124 0.866 RESID 201 (W): CB 31.501 31.501 31.752 -0.251 RESID 201 (W): H 8.243 8.243 8.254 -0.011 RESID 202 (H): N 121.171 121.171 118.596 2.575 RESID 202 (H): C 173.805 173.805 173.325 0.480 RESID 202 (H): CA 55.169 55.169 54.947 0.222 RESID 202 (H): CB 32.254 32.254 34.537 -2.283 RESID 202 (H): H 9.383 9.383 9.431 -0.048 RESID 203 (V): N 119.943 119.943 120.694 -0.751 RESID 203 (V): C 172.439 172.439 174.081 -1.642 RESID 203 (V): CA 58.683 58.683 59.925 -1.242 RESID 203 (V): CB 33.957 33.957 34.138 -0.181 RESID 203 (V): H 8.649 8.649 8.860 -0.211 RESID 204 (D): N 127.907 127.907 127.284 0.623 RESID 204 (D): C 173.162 173.162 173.691 -0.529 RESID 204 (D): CA 53.545 53.545 52.242 1.303 RESID 204 (D): CB 42.169 42.169 44.126 -1.957 RESID 204 (D): H 9.822 9.822 8.923 0.899 RESID 205 (A): N 121.047 121.047 120.708 0.339 RESID 205 (A): C 172.754 172.754 176.330 -3.576 RESID 205 (A): CA 50.147 50.147 50.634 -0.487 RESID 205 (A): CB 19.642 19.642 19.366 0.276 RESID 205 (A): H 9.176 9.176 8.312 0.864 RESID 206 (A): N 127.318 127.318 125.508 1.810 RESID 206 (A): C 176.465 176.465 176.178 0.287 RESID 206 (A): CA 50.609 50.609 50.768 -0.159 RESID 206 (A): CB 23.819 23.819 21.442 2.377 RESID 206 (A): H 9.088 9.088 8.020 1.068 RESID 207 (F): N 117.878 117.878 116.634 1.244 RESID 207 (F): C 176.576 176.576 175.772 0.804 RESID 207 (F): CA 59.714 59.714 58.871 0.843 RESID 207 (F): CB 38.239 38.239 38.855 -0.616 RESID 207 (F): H 8.953 8.953 8.490 0.463 RESID 208 (Q): N 117.531 117.531 117.239 0.292 RESID 208 (Q): C 175.166 175.166 175.360 -0.194 RESID 208 (Q): CA 55.096 55.096 54.037 1.059 RESID 208 (Q): CB 30.437 30.437 30.579 -0.142 RESID 208 (Q): H 6.613 6.613 7.731 -1.118 RESID 209 (Q): N 117.318 117.318 122.307 -4.989 RESID 209 (Q): C 173.162 173.162 175.815 -2.653 RESID 209 (Q): CA 56.217 56.217 56.706 -0.489 RESID 209 (Q): CB 29.912 29.912 29.414 0.498 RESID 209 (Q): H 8.108 8.108 8.362 -0.254 RESID 210 (T): N 116.616 116.616 113.756 2.860 RESID 210 (T): C 176.150 176.150 172.667 3.483 RESID 210 (T): CA 62.848 62.848 61.490 1.358 RESID 210 (T): CB 73.244 73.244 70.210 3.034 RESID 210 (T): H 6.641 6.641 8.210 -1.569 RESID 211 (L): N 126.776 126.776 127.280 -0.504 RESID 211 (L): C 171.418 171.418 175.726 -4.308 RESID 211 (L): CA 55.012 55.012 54.740 0.272 RESID 211 (L): CB 41.627 41.627 42.360 -0.733 RESID 211 (L): H 8.418 8.418 8.409 0.009 RESID 212 (W): N 124.678 124.678 124.246 0.432 RESID 212 (W): C 175.742 175.742 175.622 0.120 RESID 212 (W): CA 56.052 56.052 55.687 0.365 RESID 212 (W): CB 31.169 31.169 32.953 -1.784 RESID 212 (W): H 9.462 9.462 9.197 0.265 RESID 213 (S): N 118.197 118.197 116.335 1.862 RESID 213 (S): C 175.575 175.575 174.207 1.368 RESID 213 (S): CA 57.141 57.141 56.207 0.934 RESID 213 (S): CB 64.800 64.800 63.390 1.410 RESID 213 (S): H 9.642 9.642 9.388 0.254 RESID 214 (V): N 125.581 125.581 130.519 -4.938 RESID 214 (V): C 174.183 174.183 174.711 -0.528 RESID 214 (V): CA 61.398 61.398 62.004 -0.606 RESID 214 (V): CB 32.502 32.502 31.643 0.859 RESID 214 (V): H 8.433 8.433 8.616 -0.183 RESID 215 (A): N 130.074 130.074 131.343 -1.269 RESID 215 (A): C 174.647 174.647 174.329 0.318 RESID 215 (A): CA 49.058 49.058 48.462 0.597 RESID 215 (A): CB 20.299 20.299 20.277 0.022 RESID 215 (A): H 8.572 8.572 8.372 0.200 N HA C CA CB H RESID 14 (L): -1.241 ----- -0.408 0.114 1.873 -0.711 RESID 15 (R): -0.733 ----- -1.543 1.478 1.976 0.430 RESID 16 (T): -3.512 ----- 0.516 -0.298 -0.325 0.318 RESID 17 (D): -5.982 ----- 0.617 1.612 -0.586 0.392 RESID 18 (D): -0.268 ----- 0.123 1.031 -0.219 0.398 RESID 19 (E): -2.378 ----- -1.072 -1.342 0.293 -0.347 RESID 20 (V): -3.212 ----- 3.161 0.272 0.488 0.570 RESID 21 (V): 0.012 ----- -0.450 0.447 -0.352 -0.260 RESID 22 (L): -0.065 ----- -1.328 1.264 0.349 1.142 RESID 23 (Q): -2.442 ----- 0.259 -0.458 0.527 0.445 RESID 24 (C): -0.803 ----- 0.703 -0.871 -0.611 -0.139 RESID 25 (T): -4.147 ----- -1.516 -1.434 1.388 -0.119 RESID 26 (A): -1.779 ----- -2.540 0.752 1.859 0.033 RESID 27 (T): -1.841 ----- -0.585 0.785 -1.264 -0.071 RESID 28 (I): 2.235 ----- -0.531 -1.121 -0.938 0.030 RESID 29 (H): 1.852 ----- 1.274 0.161 0.318 0.474 RESID 31 (E): 1.814 ----- 1.359 -0.473 -0.496 0.196 RESID 32 (Q): -3.410 ----- 0.479 -0.062 -1.521 -0.047 RESID 33 (Q): 3.874 ----- 2.012 0.094 -0.564 0.146 RESID 34 (K): 4.323 ----- -1.052 0.531 -3.322 0.171 RESID 35 (L): 3.575 ----- -0.404 0.597 -1.133 0.412 RESID 36 (C): -0.453 ----- 0.753 1.821 1.231 0.204 RESID 37 (L): 3.651 ----- -1.211 0.897 0.553 -0.032 RESID 38 (A): -1.165 ----- -0.628 1.150 1.927 0.221 RESID 39 (A): -3.175 ----- -0.026 -0.188 -0.577 -0.964 RESID 40 (E): 1.941 ----- 0.164 1.328 -0.847 -0.262 RESID 41 (G): 1.322 ----- 3.481 0.651 ----- -0.371 RESID 43 (G): -2.957 ----- 2.036 -0.040 ----- 0.806 RESID 44 (N): -6.607 ----- -1.507 1.397 0.090 -0.662 RESID 45 (R): 2.497 ----- -0.111 -1.115 3.555 0.261 RESID 46 (L): 6.017 ----- -1.277 1.205 -0.366 1.144 RESID 47 (C): -0.446 ----- 2.074 -2.053 1.877 0.404 RESID 48 (F): -4.534 ----- -2.829 1.604 2.954 0.279 RESID 49 (L): 3.223 ----- 0.030 -0.393 -2.766 0.256 RESID 50 (E): 0.460 ----- 2.321 2.201 -2.951 0.245 RESID 51 (S): -1.801 ----- 1.735 -0.269 0.009 -0.380 RESID 52 (T): 0.218 ----- -0.276 1.879 -0.803 -0.128 RESID 65 (C): -2.231 ----- 2.845 0.443 3.966 -0.046 RESID 66 (T): -4.567 ----- 6.905 -0.101 -0.022 -0.403 RESID 67 (F): 0.487 ----- 0.468 -0.564 -0.911 0.267 RESID 68 (V): 2.118 ----- -1.899 0.188 0.560 1.268 RESID 69 (L): -1.913 ----- -0.971 -1.463 0.313 -0.452 RESID 70 (E): 6.947 ----- -2.084 0.590 1.511 0.245 RESID 71 (Q): -6.827 ----- 1.092 -0.448 0.608 -0.348 RESID 72 (S): -1.089 ----- 0.630 -0.034 1.009 -0.285 RESID 73 (L): 3.276 ----- -1.975 0.071 0.930 0.603 RESID 74 (S): 0.613 ----- 1.621 -0.106 0.257 0.008 RESID 75 (V): -4.774 ----- -2.889 0.268 -0.131 0.134 RESID 76 (R): -1.491 ----- -0.201 -0.812 -0.465 0.399 RESID 77 (A): 2.171 ----- -1.139 0.075 0.144 -0.270 RESID 78 (L): 1.622 ----- 1.985 0.384 -0.588 0.021 RESID 79 (Q): -0.256 ----- -0.538 0.016 -1.052 0.111 RESID 80 (E): -0.388 ----- 1.175 0.521 0.046 0.094 RESID 81 (M): 1.570 ----- 0.064 1.357 0.207 -0.272 RESID 82 (L): 1.279 ----- -0.167 0.470 -0.676 0.601 RESID 83 (A): -1.002 ----- -0.310 -0.773 0.066 -0.507 RESID 84 (N): 1.159 ----- 2.819 -1.095 1.133 -0.257 RESID 85 (T): 1.608 ----- 0.325 0.057 1.204 0.264 RESID 86 (V): 0.090 ----- -1.745 -1.976 0.918 0.543 RESID 87 (E): 4.155 ----- -0.234 0.803 1.258 0.307 RESID 88 (K): -0.480 ----- 0.954 -0.418 1.239 0.241 RESID 89 (S): 0.588 ----- 2.202 -0.020 0.309 -0.277 RESID 90 (E): 2.101 ----- -2.040 1.771 -1.530 1.084 RESID 91 (G): 3.626 ----- 3.078 0.869 ----- -0.217 RESID 92 (Q): 0.498 ----- -1.815 0.348 0.070 -0.042 RESID 93 (V): 2.056 ----- 0.120 0.591 0.716 0.057 RESID 94 (D): 4.836 ----- -0.133 -0.803 1.338 0.509 RESID 95 (V): 4.538 ----- -0.845 1.561 0.050 0.713 RESID 96 (E): -0.906 ----- -0.237 0.095 -0.799 -0.496 RESID 97 (K): 2.779 ----- 0.751 1.637 -0.564 -0.108 RESID 98 (W): -1.571 ----- 1.040 -0.391 0.030 -0.063 RESID 99 (K): 1.634 ----- -1.447 0.103 0.150 -0.296 RESID 100 (F): -0.174 ----- 2.036 -0.317 -0.219 0.201 RESID 101 (M): 0.630 ----- 0.080 1.039 -0.221 0.254 RESID 102 (M): 1.761 ----- 1.157 -1.221 0.505 0.001 RESID 103 (K): 0.852 ----- -1.117 -1.040 -0.319 0.001 RESID 104 (T): 0.052 ----- 2.928 -1.170 0.421 -0.288 RESID 105 (A): 1.239 ----- -3.263 -1.044 0.426 -0.045 RESID 106 (Q): -1.553 ----- 0.272 -0.442 0.318 -0.245 RESID 107 (G): 0.840 ----- 2.060 0.919 ----- -0.296 RESID 108 (G): -0.886 ----- 0.175 0.074 ----- 0.299 RESID 109 (G): 0.217 ----- 1.850 0.424 ----- 0.539 RESID 110 (H): 0.206 ----- -1.751 -1.309 -2.427 0.049 RESID 111 (R): -0.141 ----- -0.530 0.526 -2.146 -0.403 RESID 112 (T): 1.632 ----- 1.960 0.653 -0.603 0.178 RESID 113 (L): 4.042 ----- -0.953 1.763 -0.995 -0.287 RESID 114 (L): -3.640 ----- -1.509 -1.036 -1.464 -1.585 RESID 115 (Y): -2.229 ----- -0.157 1.540 -0.340 0.266 RESID 116 (G): 5.192 ----- 3.838 -0.343 ----- 0.600 RESID 117 (H): 0.571 ----- 1.660 0.065 2.008 0.437 RESID 118 (A): -5.548 ----- -2.323 -0.998 2.061 0.609 RESID 120 (L): -4.022 ----- -1.349 3.332 -4.588 0.478 RESID 121 (L): -8.118 ----- -4.324 -0.870 0.672 -0.018 RESID 122 (R): -1.399 ----- 0.985 0.398 1.197 0.283 RESID 123 (H): 3.813 ----- 0.135 -0.184 1.148 1.123 RESID 124 (S): 1.778 ----- 0.208 0.753 0.079 0.036 RESID 125 (Y): -0.740 ----- 3.680 0.173 0.178 1.324 RESID 126 (S): -2.449 ----- 0.303 -0.396 0.462 -1.163 RESID 127 (G): 2.000 ----- 2.154 0.660 ----- -0.296 RESID 128 (M): -0.733 ----- -1.912 -1.122 1.768 0.097 RESID 129 (Y): 2.310 ----- -2.939 1.516 -0.381 0.367 RESID 130 (L): -1.927 ----- 0.205 0.030 0.513 -0.767 RESID 131 (C): -1.292 ----- 4.576 -0.076 1.787 -0.018 RESID 132 (C): -2.281 ----- -2.011 1.676 1.186 -0.060 RESID 133 (L): 3.346 ----- -3.556 0.445 -1.422 0.792 RESID 134 (S): -2.145 ----- 1.344 0.353 1.141 -0.259 RESID 135 (T): -0.274 ----- -0.421 -0.299 0.368 -0.050 RESID 136 (S): -5.536 ----- -1.332 -3.610 0.896 -0.575 RESID 137 (R): 8.769 ----- -0.792 -0.218 -0.773 1.562 RESID 138 (S): 12.216 ----- 1.352 3.766 -2.503 -0.332 RESID 140 (T): 1.017 ----- -0.173 -0.083 0.833 -0.055 RESID 141 (D): -4.087 ----- -0.075 0.879 -2.713 -0.225 RESID 142 (K): 0.219 ----- -0.109 1.069 -1.666 0.039 RESID 143 (L): 1.007 ----- 0.281 -0.028 0.186 0.088 RESID 144 (A): 3.376 ----- -0.901 -1.719 1.446 -0.427 RESID 145 (F): 0.333 ----- 1.331 -0.999 1.182 0.093 RESID 146 (D): -0.204 ----- 1.091 0.286 -0.797 -0.250 RESID 147 (V): -3.030 ----- -1.557 -0.675 1.899 -0.387 RESID 148 (G): -1.065 ----- 2.987 1.272 ----- -0.376 RESID 149 (L): 1.276 ----- -4.263 -0.338 -1.582 0.170 RESID 150 (Q): -1.265 ----- 1.217 -0.244 0.333 0.414 RESID 151 (E): -3.390 ----- -0.709 0.574 0.868 0.313 RESID 152 (D): -0.878 ----- -0.374 -0.459 0.363 -0.136 RESID 153 (T): 4.155 ----- 1.146 -0.152 -0.264 -0.053 RESID 154 (T): 0.618 ----- -0.150 -0.438 0.559 0.162 RESID 155 (G): -6.009 ----- 2.224 0.043 ----- -0.500 RESID 156 (E): -1.830 ----- -4.294 2.376 0.910 -0.109 RESID 157 (A): -5.101 ----- -0.643 0.352 0.560 -0.332 RESID 158 (C): -0.239 ----- 6.304 -1.200 1.204 -0.254 RESID 165 (A): -6.051 ----- -0.986 -1.507 1.130 -0.377 RESID 166 (S): -0.854 ----- 2.431 -0.303 1.129 0.001 RESID 167 (K): 1.641 ----- -1.360 -1.641 -1.272 -0.295 RESID 168 (Q): 0.157 ----- 0.531 0.998 0.192 0.027 RESID 169 (R): -2.195 ----- 0.382 -0.974 1.885 -0.396 RESID 170 (S): -2.234 ----- 0.834 0.137 0.874 -0.467 RESID 171 (E): -2.397 ----- -3.543 1.603 0.220 -0.203 RESID 172 (G): -1.175 ----- 3.505 0.159 ----- -0.070 RESID 173 (E): -1.792 ----- -3.059 0.126 -0.149 0.090 RESID 174 (K): -1.245 ----- -1.112 -0.403 1.428 -0.255 RESID 175 (V): -1.756 ----- 1.076 0.864 -0.422 -0.652 RESID 176 (R): 0.091 ----- -1.054 1.242 -0.953 -1.707 RESID 177 (V): -0.352 ----- 0.107 1.249 0.839 0.317 RESID 179 (D): -1.487 ----- -1.008 -0.183 -1.051 -0.088 RESID 180 (D): -2.193 ----- -1.579 -0.923 1.219 -0.013 RESID 181 (L): -1.868 ----- -1.574 0.634 0.971 0.731 RESID 185 (S): 0.810 ----- 0.278 -0.472 -0.523 0.259 RESID 186 (V): 2.251 ----- -0.001 0.270 -0.599 -0.234 RESID 187 (S): -4.642 ----- 1.660 -0.036 -1.345 -0.868 RESID 188 (S): -0.261 ----- 3.585 0.531 2.324 0.353 RESID 189 (E): -0.415 ----- 0.540 0.652 -0.120 -0.363 RESID 190 (R): -0.084 ----- -2.049 -0.228 -0.893 -0.531 RESID 191 (Y): -2.511 ----- -2.994 -1.269 -0.032 -0.095 RESID 192 (L): -1.143 ----- 0.670 2.855 0.757 -0.084 RESID 193 (H): 8.918 ----- 4.323 0.280 -0.245 1.320 RESID 194 (L): 1.559 ----- -4.985 0.054 0.862 0.132 RESID 195 (S): -0.748 ----- 1.358 -0.525 0.365 0.215 RESID 196 (Y): -0.867 ----- -3.342 0.329 1.309 -0.184 RESID 197 (G): -1.421 ----- 1.974 1.353 ----- -0.163 RESID 200 (S): -3.014 ----- 1.077 0.230 0.838 -0.263 RESID 201 (W): 2.642 ----- -3.986 0.866 -0.251 -0.011 RESID 202 (H): 2.575 ----- 0.480 0.222 -2.283 -0.048 RESID 203 (V): -0.751 ----- -1.642 -1.242 -0.181 -0.211 RESID 204 (D): 0.623 ----- -0.529 1.303 -1.957 0.899 RESID 205 (A): 0.339 ----- -3.576 -0.487 0.276 0.864 RESID 206 (A): 1.810 ----- 0.287 -0.159 2.377 1.068 RESID 207 (F): 1.244 ----- 0.804 0.843 -0.616 0.463 RESID 208 (Q): 0.292 ----- -0.194 1.059 -0.142 -1.118 RESID 209 (Q): -4.989 ----- -2.653 -0.489 0.498 -0.254 RESID 210 (T): 2.860 ----- 3.483 1.358 3.034 -1.569 RESID 211 (L): -0.504 ----- -4.308 0.272 -0.733 0.009 RESID 212 (W): 0.432 ----- 0.120 0.365 -1.784 0.265 RESID 213 (S): 1.862 ----- 1.368 0.934 1.410 0.254 RESID 214 (V): -4.938 ----- -0.528 -0.606 0.859 -0.183 RESID 215 (A): -1.269 ----- 0.318 0.597 0.022 0.200 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 175 Average Difference: 0.140 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.983 ppm Count: 175 Average Difference: -0.007 +/- 1.988 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 175 Average Difference: -0.181 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 163 Average Difference: -0.147 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 175 Average Difference: -0.030 +/- 0.505 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 120.197 1.804 RESID 13 (F): C 174.608 174.608 175.946 -1.338 RESID 13 (F): CA 56.445 56.445 55.746 0.699 RESID 13 (F): CB 41.650 41.650 41.907 -0.257 RESID 13 (F): H 8.209 8.209 8.298 -0.089 RESID 14 (L): N 122.475 122.475 123.235 -0.760 RESID 14 (L): C 175.630 175.630 175.978 -0.348 RESID 14 (L): CA 55.024 55.024 54.794 0.230 RESID 14 (L): CB 43.987 43.987 41.864 2.123 RESID 14 (L): H 8.264 8.264 8.944 -0.680 RESID 15 (R): N 121.510 121.510 123.015 -1.505 RESID 15 (R): C 175.630 175.630 177.304 -1.674 RESID 15 (R): CA 54.007 54.007 53.004 1.003 RESID 15 (R): CB 34.536 34.536 32.670 1.866 RESID 15 (R): H 8.653 8.653 8.217 0.436 RESID 16 (T): N 110.840 110.840 113.275 -2.435 RESID 16 (T): C 175.946 175.946 175.177 0.769 RESID 16 (T): CA 62.950 62.950 62.814 0.136 RESID 16 (T): CB 69.276 69.276 69.567 -0.291 RESID 16 (T): H 8.815 8.815 8.675 0.140 RESID 17 (D): N 114.036 114.036 117.318 -3.282 RESID 17 (D): C 175.686 175.686 175.163 0.523 RESID 17 (D): CA 57.735 57.735 56.822 0.913 RESID 17 (D): CB 39.928 39.928 40.132 -0.204 RESID 17 (D): H 9.241 9.241 8.818 0.423 RESID 18 (D): N 122.062 122.062 121.391 0.671 RESID 18 (D): C 175.946 175.946 175.597 0.349 RESID 18 (D): CA 56.214 56.214 54.864 1.349 RESID 18 (D): CB 40.985 40.985 41.586 -0.601 RESID 18 (D): H 8.035 8.035 7.621 0.414 RESID 19 (E): N 122.006 122.006 123.393 -1.387 RESID 19 (E): C 175.055 175.055 176.394 -1.339 RESID 19 (E): CA 55.262 55.262 56.174 -0.912 RESID 19 (E): CB 30.712 30.712 30.520 0.192 RESID 19 (E): H 8.274 8.274 8.621 -0.347 RESID 20 (V): N 118.214 118.214 120.231 -2.017 RESID 20 (V): C 176.855 176.855 173.738 3.117 RESID 20 (V): CA 59.054 59.054 58.896 0.158 RESID 20 (V): CB 36.780 36.780 36.325 0.455 RESID 20 (V): H 9.779 9.779 9.196 0.583 RESID 21 (V): N 115.443 115.443 114.416 1.027 RESID 21 (V): C 173.830 173.830 174.279 -0.449 RESID 21 (V): CA 60.308 60.308 59.275 1.033 RESID 21 (V): CB 34.625 34.625 35.111 -0.486 RESID 21 (V): H 8.167 8.167 8.470 -0.303 RESID 22 (L): N 128.072 128.072 127.254 0.818 RESID 22 (L): C 174.858 174.858 175.982 -1.124 RESID 22 (L): CA 55.656 55.656 54.271 1.385 RESID 22 (L): CB 42.545 42.545 42.292 0.253 RESID 22 (L): H 10.103 10.103 8.923 1.180 RESID 23 (Q): N 120.609 120.609 123.105 -2.496 RESID 23 (Q): C 175.500 175.500 175.231 0.269 RESID 23 (Q): CA 53.710 53.710 54.119 -0.409 RESID 23 (Q): CB 33.697 33.697 33.148 0.549 RESID 23 (Q): H 9.119 9.119 8.689 0.430 RESID 24 (C): N 118.659 118.659 118.811 -0.152 RESID 24 (C): C 174.443 174.443 174.042 0.401 RESID 24 (C): CA 55.261 55.261 55.494 -0.233 RESID 24 (C): CB 30.302 30.302 30.758 -0.456 RESID 24 (C): H 8.993 8.993 9.141 -0.148 RESID 25 (T): N 116.266 116.266 119.773 -3.507 RESID 25 (T): C 172.457 172.457 173.674 -1.217 RESID 25 (T): CA 61.858 61.858 62.793 -0.935 RESID 25 (T): CB 70.271 70.271 69.206 1.065 RESID 25 (T): H 8.480 8.480 8.594 -0.114 RESID 26 (A): N 129.739 129.739 131.572 -1.833 RESID 26 (A): C 172.717 172.717 175.165 -2.448 RESID 26 (A): CA 50.642 50.642 50.137 0.505 RESID 26 (A): CB 21.315 21.315 19.693 1.622 RESID 26 (A): H 8.590 8.590 8.632 -0.042 RESID 27 (T): N 116.574 116.574 118.659 -2.085 RESID 27 (T): C 173.181 173.181 173.921 -0.740 RESID 27 (T): CA 61.919 61.919 61.740 0.179 RESID 27 (T): CB 69.696 69.696 70.853 -1.157 RESID 27 (T): H 8.110 8.110 8.229 -0.119 RESID 28 (I): N 126.342 126.342 125.283 1.059 RESID 28 (I): C 173.793 173.793 174.445 -0.652 RESID 28 (I): CA 60.407 60.407 61.508 -1.101 RESID 28 (I): CB 39.536 39.536 40.136 -0.600 RESID 28 (I): H 8.483 8.483 8.906 -0.423 RESID 29 (H): N 126.364 126.364 124.053 2.311 RESID 29 (H): C 175.259 175.259 174.264 0.995 RESID 29 (H): CA 57.174 57.174 57.033 0.141 RESID 29 (H): CB 28.029 28.029 27.703 0.326 RESID 29 (H): H 9.110 9.110 8.555 0.555 RESID 31 (E): N 120.962 120.962 118.845 2.117 RESID 31 (E): C 175.575 175.575 174.331 1.244 RESID 31 (E): CA 55.394 55.394 55.123 0.271 RESID 31 (E): CB 31.576 31.576 33.021 -1.445 RESID 31 (E): H 8.047 8.047 7.699 0.348 RESID 32 (Q): N 123.171 123.171 124.054 -0.883 RESID 32 (Q): C 175.185 175.185 174.441 0.744 RESID 32 (Q): CA 54.496 54.496 54.412 0.084 RESID 32 (Q): CB 30.054 30.054 31.710 -1.656 RESID 32 (Q): H 8.646 8.646 8.655 -0.009 RESID 33 (Q): N 123.530 123.530 120.209 3.321 RESID 33 (Q): C 175.667 175.667 173.314 2.353 RESID 33 (Q): CA 54.616 54.616 54.725 -0.109 RESID 33 (Q): CB 31.748 31.748 32.301 -0.553 RESID 33 (Q): H 8.839 8.839 8.795 0.044 RESID 34 (K): N 124.601 124.601 120.576 4.025 RESID 34 (K): C 173.812 173.812 174.961 -1.149 RESID 34 (K): CA 55.755 55.755 55.116 0.639 RESID 34 (K): CB 32.712 32.712 35.563 -2.851 RESID 34 (K): H 8.589 8.589 8.523 0.066 RESID 35 (L): N 126.071 126.071 122.058 4.013 RESID 35 (L): C 175.445 175.445 175.846 -0.401 RESID 35 (L): CA 53.347 53.347 52.719 0.628 RESID 35 (L): CB 44.943 44.943 46.169 -1.226 RESID 35 (L): H 8.794 8.794 8.363 0.431 RESID 36 (C): N 118.373 118.373 118.602 -0.229 RESID 36 (C): C 176.057 176.057 175.313 0.744 RESID 36 (C): CA 57.174 57.174 55.359 1.815 RESID 36 (C): CB 30.306 30.306 29.019 1.287 RESID 36 (C): H 9.042 9.042 8.805 0.237 RESID 37 (L): N 129.256 129.256 125.825 3.431 RESID 37 (L): C 174.090 174.090 175.289 -1.199 RESID 37 (L): CA 56.349 56.349 55.553 0.796 RESID 37 (L): CB 42.689 42.689 42.025 0.664 RESID 37 (L): H 8.811 8.811 8.793 0.018 RESID 38 (A): N 127.229 127.229 128.242 -1.013 RESID 38 (A): C 174.517 174.517 175.147 -0.630 RESID 38 (A): CA 50.609 50.609 49.414 1.195 RESID 38 (A): CB 24.141 24.141 22.345 1.796 RESID 38 (A): H 8.879 8.879 8.725 0.154 RESID 39 (A): N 117.076 117.076 119.418 -2.342 RESID 39 (A): C 174.665 174.665 174.605 0.060 RESID 39 (A): CA 51.500 51.500 51.737 -0.237 RESID 39 (A): CB 20.996 20.996 21.143 -0.147 RESID 39 (A): H 6.837 6.837 7.671 -0.834 RESID 40 (E): N 119.966 119.966 118.213 1.753 RESID 40 (E): C 176.205 176.205 175.895 0.310 RESID 40 (E): CA 55.950 55.950 54.705 1.245 RESID 40 (E): CB 31.836 31.836 32.229 -0.393 RESID 40 (E): H 8.413 8.413 8.333 0.080 RESID 41 (G): N 108.646 108.646 107.518 1.128 RESID 41 (G): C 176.892 176.892 173.204 3.688 RESID 41 (G): CA 45.628 45.628 45.605 0.023 RESID 41 (G): H 8.463 8.463 8.597 -0.134 RESID 43 (G): N 109.557 109.557 111.640 -2.083 RESID 43 (G): C 176.465 176.465 175.147 1.318 RESID 43 (G): CA 45.397 45.397 45.943 -0.546 RESID 43 (G): H 8.510 8.510 8.649 -0.139 RESID 44 (N): N 116.850 116.850 123.698 -6.848 RESID 44 (N): C 173.830 173.830 175.084 -1.254 RESID 44 (N): CA 54.184 54.184 51.980 2.204 RESID 44 (N): CB 38.252 38.252 38.652 -0.400 RESID 44 (N): H 8.028 8.028 8.513 -0.485 RESID 45 (R): N 118.226 118.226 115.595 2.631 RESID 45 (R): C 174.072 174.072 174.316 -0.244 RESID 45 (R): CA 56.077 56.077 57.258 -1.181 RESID 45 (R): CB 31.231 31.231 27.065 4.166 RESID 45 (R): H 7.759 7.759 7.415 0.344 RESID 46 (L): N 124.643 124.643 119.055 5.588 RESID 46 (L): C 176.447 176.447 177.056 -0.609 RESID 46 (L): CA 54.667 54.667 53.779 0.888 RESID 46 (L): CB 42.605 42.605 43.087 -0.483 RESID 46 (L): H 8.695 8.695 7.538 1.157 RESID 47 (C): N 119.241 119.241 121.623 -2.382 RESID 47 (C): C 176.651 176.651 174.848 1.803 RESID 47 (C): CA 55.885 55.885 60.728 -4.843 RESID 47 (C): CB 31.112 31.112 27.430 3.682 RESID 47 (C): H 9.007 9.007 8.496 0.511 RESID 48 (F): N 114.081 114.081 118.341 -4.260 RESID 48 (F): C 170.342 170.342 173.010 -2.668 RESID 48 (F): CA 57.405 57.405 55.816 1.589 RESID 48 (F): CB 43.263 43.263 40.337 2.926 RESID 48 (F): H 8.647 8.647 8.456 0.191 RESID 49 (L): N 122.287 122.287 119.145 3.142 RESID 49 (L): C 176.236 176.236 176.277 -0.041 RESID 49 (L): CA 53.285 53.285 53.723 -0.438 RESID 49 (L): CB 42.907 42.907 45.528 -2.621 RESID 49 (L): H 9.108 9.108 8.829 0.279 RESID 50 (E): N 123.206 123.206 122.944 0.262 RESID 50 (E): C 177.671 177.671 175.457 2.214 RESID 50 (E): CA 57.084 57.084 54.841 2.243 RESID 50 (E): CB 30.123 30.123 32.769 -2.646 RESID 50 (E): H 8.834 8.834 8.494 0.340 RESID 51 (S): N 118.500 118.500 120.234 -1.734 RESID 51 (S): C 176.706 176.706 175.000 1.706 RESID 51 (S): CA 58.560 58.560 58.851 -0.291 RESID 51 (S): CB 63.979 63.979 64.184 -0.205 RESID 51 (S): H 8.461 8.461 8.846 -0.385 RESID 52 (T): N 116.205 116.205 115.704 0.501 RESID 52 (T): C 174.808 174.808 175.580 -0.772 RESID 52 (T): CA 61.891 61.891 59.862 2.029 RESID 52 (T): CB 70.076 70.076 71.005 -0.929 RESID 52 (T): H 8.199 8.199 8.442 -0.243 RESID 65 (C): N 117.553 117.553 119.650 -2.097 RESID 65 (C): C 176.948 176.948 174.346 2.602 RESID 65 (C): CA 57.900 57.900 57.425 0.476 RESID 65 (C): CB 30.290 30.290 26.498 3.792 RESID 65 (C): H 7.539 7.539 7.561 -0.022 RESID 66 (T): N 113.614 113.614 118.061 -4.447 RESID 66 (T): C 180.325 180.325 173.390 6.935 RESID 66 (T): CA 63.399 63.399 63.127 0.272 RESID 66 (T): CB 69.281 69.281 69.514 -0.233 RESID 66 (T): H 6.851 6.851 7.334 -0.483 RESID 67 (F): N 126.248 126.248 125.727 0.521 RESID 67 (F): C 174.424 174.424 174.166 0.258 RESID 67 (F): CA 56.184 56.184 56.509 -0.325 RESID 67 (F): CB 43.291 43.291 44.365 -1.074 RESID 67 (F): H 9.603 9.603 9.375 0.228 RESID 68 (V): N 121.310 121.310 119.042 2.268 RESID 68 (V): C 173.719 173.719 175.610 -1.891 RESID 68 (V): CA 60.935 60.935 60.631 0.304 RESID 68 (V): CB 34.522 34.522 34.398 0.124 RESID 68 (V): H 9.968 9.968 8.627 1.341 RESID 69 (L): N 127.011 127.011 128.651 -1.640 RESID 69 (L): C 177.152 177.152 177.944 -0.792 RESID 69 (L): CA 53.083 53.083 54.541 -1.458 RESID 69 (L): CB 39.652 39.652 39.303 0.349 RESID 69 (L): H 8.135 8.135 8.765 -0.630 RESID 70 (E): N 129.683 129.683 121.662 8.021 RESID 70 (E): C 174.869 174.869 176.959 -2.090 RESID 70 (E): CA 59.747 59.747 59.236 0.511 RESID 70 (E): CB 31.291 31.291 29.892 1.399 RESID 70 (E): H 8.654 8.654 8.334 0.320 RESID 71 (Q): N 110.287 110.287 117.477 -7.190 RESID 71 (Q): C 176.094 176.094 174.902 1.192 RESID 71 (Q): CA 54.030 54.030 54.553 -0.523 RESID 71 (Q): CB 33.112 33.112 32.747 0.365 RESID 71 (Q): H 7.318 7.318 7.632 -0.314 RESID 72 (S): N 116.205 116.205 116.550 -0.345 RESID 72 (S): C 174.035 174.035 173.379 0.656 RESID 72 (S): CA 58.132 58.132 58.758 -0.626 RESID 72 (S): CB 64.295 64.295 63.696 0.599 RESID 72 (S): H 8.380 8.380 8.860 -0.480 RESID 73 (L): N 127.858 127.858 123.845 4.013 RESID 73 (L): C 173.701 173.701 175.675 -1.974 RESID 73 (L): CA 53.347 53.347 53.318 0.029 RESID 73 (L): CB 45.926 45.926 45.028 0.898 RESID 73 (L): H 9.532 9.532 8.951 0.581 RESID 74 (S): N 115.724 115.724 114.738 0.986 RESID 74 (S): C 177.541 177.541 176.051 1.490 RESID 74 (S): CA 57.905 57.905 57.970 -0.065 RESID 74 (S): CB 63.901 63.901 63.578 0.324 RESID 74 (S): H 8.240 8.240 8.205 0.035 RESID 75 (V): N 122.994 122.994 127.305 -4.311 RESID 75 (V): C 174.610 174.610 177.377 -2.767 RESID 75 (V): CA 67.104 67.104 66.774 0.330 RESID 75 (V): CB 30.953 30.953 31.459 -0.506 RESID 75 (V): H 9.056 9.056 8.871 0.185 RESID 76 (R): N 119.193 119.193 120.590 -1.397 RESID 76 (R): C 178.228 178.228 178.082 0.146 RESID 76 (R): CA 59.087 59.087 59.606 -0.519 RESID 76 (R): CB 29.280 29.280 29.467 -0.187 RESID 76 (R): H 8.137 8.137 7.629 0.508 RESID 77 (A): N 122.977 122.977 120.422 2.555 RESID 77 (A): C 178.506 178.506 179.834 -1.328 RESID 77 (A): CA 54.926 54.926 54.784 0.142 RESID 77 (A): CB 18.231 18.231 18.134 0.097 RESID 77 (A): H 7.699 7.699 8.100 -0.401 RESID 78 (L): N 121.115 121.115 120.075 1.040 RESID 78 (L): C 180.640 180.640 178.370 2.270 RESID 78 (L): CA 57.985 57.985 57.366 0.619 RESID 78 (L): CB 40.522 40.522 41.285 -0.763 RESID 78 (L): H 8.303 8.303 8.215 0.088 RESID 79 (Q): N 116.873 116.873 117.340 -0.467 RESID 79 (Q): C 177.875 177.875 178.377 -0.502 RESID 79 (Q): CA 59.069 59.069 59.108 -0.040 RESID 79 (Q): CB 27.254 27.254 28.361 -1.107 RESID 79 (Q): H 8.390 8.390 8.253 0.137 RESID 80 (E): N 120.455 120.455 120.903 -0.448 RESID 80 (E): C 179.749 179.749 178.822 0.927 RESID 80 (E): CA 59.413 59.413 59.265 0.148 RESID 80 (E): CB 29.142 29.142 29.450 -0.308 RESID 80 (E): H 7.942 7.942 8.012 -0.070 RESID 81 (M): N 120.541 120.541 118.530 2.011 RESID 81 (M): C 178.599 178.599 178.941 -0.342 RESID 81 (M): CA 59.665 59.665 59.303 0.362 RESID 81 (M): CB 32.534 32.534 32.860 -0.326 RESID 81 (M): H 7.870 7.870 7.937 -0.067 RESID 82 (L): N 119.662 119.662 118.728 0.934 RESID 82 (L): C 179.638 179.638 179.122 0.516 RESID 82 (L): CA 57.669 57.669 57.168 0.501 RESID 82 (L): CB 40.783 40.783 41.613 -0.830 RESID 82 (L): H 8.488 8.488 7.924 0.564 RESID 83 (A): N 120.827 120.827 121.250 -0.423 RESID 83 (A): C 179.323 179.323 179.212 0.111 RESID 83 (A): CA 54.073 54.073 54.793 -0.720 RESID 83 (A): CB 18.326 18.326 18.366 -0.041 RESID 83 (A): H 7.704 7.704 8.098 -0.394 RESID 84 (N): N 115.853 115.853 115.183 0.670 RESID 84 (N): C 178.944 178.944 177.041 1.903 RESID 84 (N): CA 54.167 54.167 55.964 -1.796 RESID 84 (N): CB 39.465 39.465 38.462 1.003 RESID 84 (N): H 7.729 7.729 7.967 -0.238 RESID 85 (T): N 112.611 112.611 109.724 2.887 RESID 85 (T): C 175.569 175.569 175.455 0.114 RESID 85 (T): CA 63.086 63.086 64.452 -1.366 RESID 85 (T): CB 70.071 70.071 68.559 1.512 RESID 85 (T): H 7.698 7.698 7.332 0.366 RESID 86 (V): N 121.812 121.812 119.964 1.848 RESID 86 (V): C 174.573 174.573 176.981 -2.408 RESID 86 (V): CA 62.811 62.811 64.325 -1.514 RESID 86 (V): CB 32.730 32.730 31.985 0.745 RESID 86 (V): H 7.874 7.874 7.414 0.460 RESID 87 (E): N 124.330 124.330 120.656 3.674 RESID 87 (E): C 176.280 176.280 176.244 0.036 RESID 87 (E): CA 56.877 56.877 57.569 -0.692 RESID 87 (E): CB 29.852 29.852 30.681 -0.829 RESID 87 (E): H 8.403 8.403 7.842 0.561 RESID 88 (K): N 122.065 122.065 116.630 5.435 RESID 88 (K): C 176.966 176.966 174.805 2.161 RESID 88 (K): CA 56.799 56.799 55.677 1.122 RESID 88 (K): CB 32.597 32.597 33.244 -0.647 RESID 88 (K): H 8.330 8.330 7.760 0.570 RESID 89 (S): N 116.192 116.192 115.396 0.796 RESID 89 (S): C 176.865 176.865 172.900 3.965 RESID 89 (S): CA 59.008 59.008 58.922 0.086 RESID 89 (S): CB 63.765 63.765 63.257 0.508 RESID 89 (S): H 8.247 8.247 8.531 -0.284 RESID 90 (E): N 122.006 122.006 120.752 1.254 RESID 90 (E): C 174.702 174.702 175.299 -0.597 RESID 90 (E): CA 57.231 57.231 56.175 1.056 RESID 90 (E): CB 29.442 29.442 30.983 -1.541 RESID 90 (E): H 8.560 8.560 8.399 0.161 RESID 91 (G): N 110.052 110.052 108.792 1.260 RESID 91 (G): C 177.170 177.170 174.379 2.791 RESID 91 (G): CA 45.634 45.634 45.380 0.254 RESID 91 (G): H 8.358 8.358 8.697 -0.339 RESID 92 (Q): N 120.053 120.053 117.376 2.677 RESID 92 (Q): C 173.905 173.905 174.390 -0.485 RESID 92 (Q): CA 55.261 55.261 56.236 -0.974 RESID 92 (Q): CB 29.573 29.573 28.590 0.984 RESID 92 (Q): H 8.075 8.075 8.338 -0.263 RESID 93 (V): N 123.434 123.434 116.454 6.980 RESID 93 (V): C 175.667 175.667 175.212 0.455 RESID 93 (V): CA 62.914 62.914 61.176 1.738 RESID 93 (V): CB 32.629 32.629 32.363 0.266 RESID 93 (V): H 8.370 8.370 8.132 0.238 RESID 94 (D): N 125.761 125.761 124.835 0.926 RESID 94 (D): C 175.704 175.704 175.322 0.382 RESID 94 (D): CA 53.743 53.743 53.659 0.084 RESID 94 (D): CB 40.771 40.771 40.735 0.036 RESID 94 (D): H 8.550 8.550 8.409 0.141 RESID 95 (V): N 125.064 125.064 120.790 4.274 RESID 95 (V): C 176.465 176.465 176.615 -0.150 RESID 95 (V): CA 65.487 65.487 64.103 1.384 RESID 95 (V): CB 31.773 31.773 32.243 -0.470 RESID 95 (V): H 8.300 8.300 7.959 0.341 RESID 96 (E): N 120.880 120.880 118.125 2.755 RESID 96 (E): C 177.523 177.523 177.706 -0.183 RESID 96 (E): CA 59.157 59.157 58.612 0.545 RESID 96 (E): CB 28.575 28.575 29.754 -1.179 RESID 96 (E): H 8.297 8.297 8.522 -0.225 RESID 97 (K): N 121.943 121.943 119.235 2.708 RESID 97 (K): C 179.434 179.434 178.369 1.065 RESID 97 (K): CA 59.186 59.186 57.948 1.238 RESID 97 (K): CB 32.036 32.036 31.837 0.199 RESID 97 (K): H 7.979 7.979 8.400 -0.421 RESID 98 (W): N 121.420 121.420 119.587 1.833 RESID 98 (W): C 178.673 178.673 178.133 0.540 RESID 98 (W): CA 60.176 60.176 60.689 -0.513 RESID 98 (W): CB 29.340 29.340 28.971 0.369 RESID 98 (W): H 8.202 8.202 7.990 0.212 RESID 99 (K): N 118.236 118.236 117.778 0.458 RESID 99 (K): C 177.374 177.374 178.753 -1.379 RESID 99 (K): CA 59.812 59.812 59.481 0.331 RESID 99 (K): CB 32.042 32.042 31.439 0.603 RESID 99 (K): H 8.346 8.346 8.593 -0.247 RESID 100 (F): N 120.365 120.365 121.682 -1.317 RESID 100 (F): C 179.193 179.193 177.063 2.130 RESID 100 (F): CA 60.902 60.902 61.431 -0.529 RESID 100 (F): CB 38.875 38.875 39.479 -0.604 RESID 100 (F): H 7.916 7.916 7.907 0.009 RESID 101 (M): N 121.837 121.837 120.944 0.893 RESID 101 (M): C 178.172 178.172 178.477 -0.305 RESID 101 (M): CA 58.625 58.625 59.300 -0.675 RESID 101 (M): CB 32.081 32.081 32.933 -0.852 RESID 101 (M): H 8.393 8.393 8.293 0.100 RESID 102 (M): N 119.901 119.901 117.988 1.913 RESID 102 (M): C 178.655 178.655 178.067 0.588 RESID 102 (M): CA 57.867 57.867 59.153 -1.286 RESID 102 (M): CB 32.414 32.414 32.502 -0.088 RESID 102 (M): H 8.174 8.174 8.445 -0.271 RESID 103 (K): N 120.555 120.555 120.184 0.371 RESID 103 (K): C 177.857 177.857 178.721 -0.864 RESID 103 (K): CA 58.592 58.592 59.337 -0.745 RESID 103 (K): CB 31.816 31.816 32.008 -0.192 RESID 103 (K): H 7.899 7.899 8.007 -0.108 RESID 104 (T): N 115.450 115.450 111.957 3.493 RESID 104 (T): C 179.267 179.267 176.555 2.712 RESID 104 (T): CA 64.914 64.914 65.738 -0.824 RESID 104 (T): CB 69.103 69.103 68.635 0.468 RESID 104 (T): H 7.895 7.895 7.989 -0.094 RESID 105 (A): N 124.862 124.862 123.847 1.015 RESID 105 (A): C 176.057 176.057 179.539 -3.482 RESID 105 (A): CA 54.106 54.106 54.695 -0.589 RESID 105 (A): CB 18.493 18.493 18.170 0.323 RESID 105 (A): H 7.896 7.896 7.987 -0.091 RESID 106 (Q): N 117.285 117.285 118.573 -1.288 RESID 106 (Q): C 178.655 178.655 178.209 0.446 RESID 106 (Q): CA 56.913 56.913 57.849 -0.936 RESID 106 (Q): CB 29.148 29.148 28.915 0.233 RESID 106 (Q): H 7.944 7.944 7.958 -0.014 RESID 107 (G): N 107.494 107.494 106.319 1.175 RESID 107 (G): C 177.597 177.597 174.740 2.857 RESID 107 (G): CA 45.975 45.975 45.718 0.258 RESID 107 (G): H 7.852 7.852 8.103 -0.251 RESID 108 (G): N 109.642 109.642 109.296 0.346 RESID 108 (G): C 174.740 174.740 172.980 1.760 RESID 108 (G): CA 45.151 45.151 44.629 0.522 RESID 108 (G): H 8.313 8.313 8.112 0.201 RESID 109 (G): N 108.058 108.058 107.760 0.298 RESID 109 (G): C 174.313 174.313 172.886 1.427 RESID 109 (G): CA 44.659 44.659 45.458 -0.798 RESID 109 (G): H 8.059 8.059 8.067 -0.008 RESID 110 (H): N 118.432 118.432 119.455 -1.023 RESID 110 (H): C 173.348 173.348 174.090 -0.742 RESID 110 (H): CA 55.590 55.590 56.246 -0.656 RESID 110 (H): CB 28.502 28.502 32.057 -3.555 RESID 110 (H): H 8.261 8.261 8.460 -0.199 RESID 111 (R): N 122.052 122.052 119.566 2.486 RESID 111 (R): C 174.908 174.908 173.879 1.029 RESID 111 (R): CA 55.233 55.233 55.271 -0.038 RESID 111 (R): CB 31.125 31.125 32.800 -1.675 RESID 111 (R): H 8.597 8.597 8.121 0.476 RESID 112 (T): N 120.248 120.248 117.748 2.500 RESID 112 (T): C 176.447 176.447 174.332 2.115 RESID 112 (T): CA 63.723 63.723 62.762 0.961 RESID 112 (T): CB 68.984 68.984 69.377 -0.393 RESID 112 (T): H 8.577 8.577 8.400 0.177 RESID 113 (L): N 130.382 130.382 125.719 4.663 RESID 113 (L): C 174.294 174.294 175.408 -1.114 RESID 113 (L): CA 56.791 56.791 54.554 2.236 RESID 113 (L): CB 41.705 41.705 42.570 -0.865 RESID 113 (L): H 8.515 8.515 8.846 -0.331 RESID 114 (L): N 118.829 118.829 122.173 -3.344 RESID 114 (L): C 175.278 175.278 176.659 -1.381 RESID 114 (L): CA 51.667 51.667 52.594 -0.927 RESID 114 (L): CB 42.454 42.454 44.455 -2.001 RESID 114 (L): H 6.454 6.454 8.065 -1.611 RESID 115 (Y): N 119.059 119.059 121.217 -2.158 RESID 115 (Y): C 177.152 177.152 177.327 -0.175 RESID 115 (Y): CA 62.452 62.452 60.607 1.845 RESID 115 (Y): CB 38.058 38.058 38.000 0.058 RESID 115 (Y): H 8.797 8.797 8.715 0.082 RESID 116 (G): N 115.795 115.795 113.377 2.418 RESID 116 (G): C 178.061 178.061 173.927 4.134 RESID 116 (G): CA 45.100 45.100 45.146 -0.046 RESID 116 (G): H 9.672 9.672 9.146 0.526 RESID 117 (H): N 122.193 122.193 121.582 0.611 RESID 117 (H): C 175.463 175.463 173.746 1.717 RESID 117 (H): CA 56.119 56.119 55.692 0.427 RESID 117 (H): CB 32.293 32.293 30.417 1.876 RESID 117 (H): H 8.113 8.113 7.797 0.316 RESID 118 (A): N 120.893 120.893 126.608 -5.715 RESID 118 (A): C 173.775 173.775 176.128 -2.353 RESID 118 (A): CA 50.378 50.378 51.387 -1.009 RESID 118 (A): CB 21.646 21.646 19.594 2.052 RESID 118 (A): H 9.458 9.458 8.870 0.588 RESID 120 (L): N 119.631 119.631 123.624 -3.993 RESID 120 (L): C 173.367 173.367 174.696 -1.329 RESID 120 (L): CA 56.217 56.217 52.894 3.323 RESID 120 (L): CB 39.519 39.519 44.076 -4.557 RESID 120 (L): H 8.746 8.746 8.269 0.477 RESID 121 (L): N 118.900 118.900 126.914 -8.014 RESID 121 (L): C 171.400 171.400 175.787 -4.387 RESID 121 (L): CA 52.852 52.852 53.736 -0.884 RESID 121 (L): CB 43.452 43.452 42.788 0.664 RESID 121 (L): H 8.590 8.590 8.557 0.033 RESID 122 (R): N 123.588 123.588 124.963 -1.375 RESID 122 (R): C 176.465 176.465 175.427 1.038 RESID 122 (R): CA 54.403 54.403 53.983 0.420 RESID 122 (R): CB 32.897 32.897 31.723 1.174 RESID 122 (R): H 9.077 9.077 8.752 0.325 RESID 123 (H): N 131.440 131.440 127.462 3.978 RESID 123 (H): C 175.704 175.704 175.484 0.220 RESID 123 (H): CA 56.637 56.637 56.760 -0.122 RESID 123 (H): CB 31.261 31.261 30.053 1.208 RESID 123 (H): H 9.622 9.622 8.462 1.160 RESID 124 (S): N 127.024 127.024 124.562 2.462 RESID 124 (S): C 175.686 175.686 176.184 -0.498 RESID 124 (S): CA 62.010 62.010 61.219 0.791 RESID 124 (S): CB 62.912 62.912 62.736 0.176 RESID 124 (S): H 7.840 7.840 7.856 -0.016 RESID 125 (Y): N 119.708 119.708 121.113 -1.405 RESID 125 (Y): C 180.696 180.696 176.639 4.057 RESID 125 (Y): CA 60.903 60.903 60.759 0.144 RESID 125 (Y): CB 38.744 38.744 38.584 0.160 RESID 125 (Y): H 8.746 8.746 7.422 1.324 RESID 126 (S): N 110.333 110.333 112.761 -2.428 RESID 126 (S): C 176.543 176.543 175.672 0.871 RESID 126 (S): CA 59.366 59.366 59.606 -0.240 RESID 126 (S): CB 65.282 65.282 64.269 1.013 RESID 126 (S): H 7.004 7.004 8.159 -1.155 RESID 127 (G): N 113.322 113.322 108.795 4.527 RESID 127 (G): C 176.428 176.428 174.318 2.110 RESID 127 (G): CA 46.064 46.064 45.846 0.218 RESID 127 (G): H 8.181 8.181 8.371 -0.190 RESID 128 (M): N 118.598 118.598 118.290 0.308 RESID 128 (M): C 173.200 173.200 174.962 -1.762 RESID 128 (M): CA 55.429 55.429 56.361 -0.932 RESID 128 (M): CB 35.988 35.988 34.115 1.873 RESID 128 (M): H 7.551 7.551 7.390 0.161 RESID 129 (Y): N 116.715 116.715 114.486 2.229 RESID 129 (Y): C 172.884 172.884 175.826 -2.942 RESID 129 (Y): CA 58.658 58.658 57.119 1.539 RESID 129 (Y): CB 40.914 40.914 41.166 -0.252 RESID 129 (Y): H 8.923 8.923 8.503 0.420 RESID 130 (L): N 123.061 123.061 125.912 -2.851 RESID 130 (L): C 176.677 176.677 176.712 -0.035 RESID 130 (L): CA 56.311 56.311 56.249 0.062 RESID 130 (L): CB 42.909 42.909 42.271 0.638 RESID 130 (L): H 8.236 8.236 8.927 -0.691 RESID 131 (C): N 126.618 126.618 124.502 2.116 RESID 131 (C): C 177.616 177.616 173.452 4.164 RESID 131 (C): CA 57.028 57.028 55.817 1.211 RESID 131 (C): CB 32.339 32.339 31.234 1.105 RESID 131 (C): H 9.516 9.516 9.456 0.060 RESID 132 (C): N 124.860 124.860 123.940 0.920 RESID 132 (C): C 172.309 172.309 174.778 -2.469 RESID 132 (C): CA 59.436 59.436 57.292 2.144 RESID 132 (C): CB 27.383 27.383 25.997 1.385 RESID 132 (C): H 8.142 8.142 8.251 -0.109 RESID 133 (L): N 131.382 131.382 128.989 2.393 RESID 133 (L): C 174.035 174.035 177.563 -3.528 RESID 133 (L): CA 54.799 54.799 54.835 -0.036 RESID 133 (L): CB 41.109 41.109 42.564 -1.455 RESID 133 (L): H 9.008 9.008 8.594 0.414 RESID 134 (S): N 112.103 112.103 113.081 -0.978 RESID 134 (S): C 175.519 175.519 174.252 1.267 RESID 134 (S): CA 58.320 58.320 58.642 -0.321 RESID 134 (S): CB 63.979 63.979 63.050 0.929 RESID 134 (S): H 8.229 8.229 8.206 0.023 RESID 135 (T): N 111.693 111.693 112.382 -0.689 RESID 135 (T): C 174.535 174.535 175.302 -0.767 RESID 135 (T): CA 60.703 60.703 60.105 0.598 RESID 135 (T): CB 70.624 70.624 71.024 -0.400 RESID 135 (T): H 7.292 7.292 7.306 -0.014 RESID 136 (S): N 117.260 117.260 122.175 -4.915 RESID 136 (S): C 173.478 173.478 174.904 -1.426 RESID 136 (S): CA 57.537 57.537 60.914 -3.377 RESID 136 (S): CB 64.593 64.593 64.040 0.553 RESID 136 (S): H 8.544 8.544 9.153 -0.609 RESID 137 (R): N 124.804 124.804 114.169 10.635 RESID 137 (R): C 175.000 175.000 175.040 -0.040 RESID 137 (R): CA 56.922 56.922 56.145 0.777 RESID 137 (R): CB 30.733 30.733 31.589 -0.856 RESID 137 (R): H 9.231 9.231 8.116 1.115 RESID 138 (S): N 126.225 126.225 116.538 9.687 RESID 138 (S): C 175.871 175.871 173.577 2.294 RESID 138 (S): CA 61.891 61.891 58.810 3.081 RESID 138 (S): CB 62.730 62.730 63.765 -1.035 RESID 138 (S): H 7.891 7.891 7.732 0.159 RESID 140 (T): N 114.799 114.799 115.027 -0.228 RESID 140 (T): C 173.756 173.756 173.053 0.703 RESID 140 (T): CA 62.895 62.895 62.947 -0.052 RESID 140 (T): CB 69.332 69.332 69.121 0.212 RESID 140 (T): H 8.168 8.168 8.326 -0.158 RESID 141 (D): N 121.772 121.772 123.915 -2.143 RESID 141 (D): C 174.795 174.795 176.423 -1.628 RESID 141 (D): CA 54.001 54.001 55.346 -1.345 RESID 141 (D): CB 40.914 40.914 41.245 -0.330 RESID 141 (D): H 8.049 8.049 8.580 -0.531 RESID 142 (K): N 121.585 121.585 125.566 -3.981 RESID 142 (K): C 176.274 176.274 176.109 0.165 RESID 142 (K): CA 57.106 57.106 55.584 1.522 RESID 142 (K): CB 31.369 31.369 33.343 -1.974 RESID 142 (K): H 8.376 8.376 8.692 -0.316 RESID 143 (L): N 119.604 119.604 119.867 -0.263 RESID 143 (L): C 176.798 176.798 176.877 -0.079 RESID 143 (L): CA 55.261 55.261 57.222 -1.961 RESID 143 (L): CB 41.487 41.487 40.623 0.864 RESID 143 (L): H 8.262 8.262 8.872 -0.610 RESID 144 (A): N 123.881 123.881 119.983 3.898 RESID 144 (A): C 176.410 176.410 176.341 0.069 RESID 144 (A): CA 51.335 51.335 50.762 0.573 RESID 144 (A): CB 20.924 20.924 21.353 -0.429 RESID 144 (A): H 7.614 7.614 7.725 -0.111 RESID 145 (F): N 120.083 120.083 118.130 1.953 RESID 145 (F): C 176.948 176.948 175.469 1.479 RESID 145 (F): CA 55.872 55.872 56.728 -0.856 RESID 145 (F): CB 42.468 42.468 41.202 1.266 RESID 145 (F): H 8.647 8.647 8.612 0.035 RESID 146 (D): N 119.893 119.893 120.474 -0.581 RESID 146 (D): C 175.519 175.519 174.444 1.075 RESID 146 (D): CA 54.679 54.679 54.672 0.007 RESID 146 (D): CB 42.169 42.169 42.862 -0.693 RESID 146 (D): H 8.692 8.692 8.857 -0.165 RESID 147 (V): N 118.800 118.800 121.739 -2.939 RESID 147 (V): C 174.053 174.053 175.594 -1.541 RESID 147 (V): CA 60.671 60.671 60.917 -0.246 RESID 147 (V): CB 35.326 35.326 32.318 3.008 RESID 147 (V): H 8.224 8.224 8.651 -0.427 RESID 148 (G): N 113.226 113.226 115.072 -1.846 RESID 148 (G): C 175.141 175.141 172.126 3.015 RESID 148 (G): CA 45.384 45.384 43.742 1.642 RESID 148 (G): H 8.594 8.594 8.883 -0.289 RESID 149 (L): N 120.880 120.880 119.684 1.196 RESID 149 (L): C 170.973 170.973 175.894 -4.921 RESID 149 (L): CA 53.299 53.299 53.794 -0.495 RESID 149 (L): CB 43.938 43.938 45.132 -1.194 RESID 149 (L): H 8.303 8.303 8.034 0.269 RESID 150 (Q): N 118.978 118.978 121.393 -2.415 RESID 150 (Q): C 177.133 177.133 175.800 1.333 RESID 150 (Q): CA 54.723 54.723 54.788 -0.065 RESID 150 (Q): CB 32.690 32.690 32.486 0.204 RESID 150 (Q): H 9.115 9.115 8.915 0.200 RESID 151 (E): N 121.344 121.344 124.549 -3.205 RESID 151 (E): C 175.333 175.333 176.240 -0.907 RESID 151 (E): CA 59.140 59.140 58.888 0.252 RESID 151 (E): CB 30.735 30.735 29.741 0.995 RESID 151 (E): H 9.142 9.142 8.849 0.293 RESID 152 (D): N 117.494 117.494 116.653 0.841 RESID 152 (D): C 176.391 176.391 176.446 -0.055 RESID 152 (D): CA 54.139 54.139 53.965 0.174 RESID 152 (D): CB 41.920 41.920 41.345 0.575 RESID 152 (D): H 8.023 8.023 7.981 0.042 RESID 153 (T): N 111.969 111.969 107.118 4.851 RESID 153 (T): C 175.964 175.964 174.701 1.263 RESID 153 (T): CA 61.894 61.894 61.875 0.019 RESID 153 (T): CB 68.903 68.903 69.124 -0.220 RESID 153 (T): H 7.985 7.985 8.143 -0.158 RESID 154 (T): N 113.978 113.978 113.399 0.579 RESID 154 (T): C 175.000 175.000 175.140 -0.140 RESID 154 (T): CA 62.359 62.359 62.795 -0.436 RESID 154 (T): CB 69.210 69.210 68.577 0.633 RESID 154 (T): H 7.790 7.790 7.627 0.163 RESID 155 (G): N 108.411 108.411 114.540 -6.129 RESID 155 (G): C 174.702 174.702 172.423 2.279 RESID 155 (G): CA 44.737 44.737 44.727 0.010 RESID 155 (G): H 7.639 7.639 8.096 -0.457 RESID 156 (E): N 118.666 118.666 120.487 -1.821 RESID 156 (E): C 173.571 173.571 177.802 -4.231 RESID 156 (E): CA 59.352 59.352 56.946 2.406 RESID 156 (E): CB 31.248 31.248 30.338 0.910 RESID 156 (E): H 8.606 8.606 8.708 -0.102 RESID 157 (A): N 118.664 118.664 123.720 -5.056 RESID 157 (A): C 177.727 177.727 178.274 -0.547 RESID 157 (A): CA 55.063 55.063 54.728 0.335 RESID 157 (A): CB 18.856 18.856 18.404 0.452 RESID 157 (A): H 8.159 8.159 8.505 -0.346 RESID 158 (C): N 114.681 114.681 114.869 -0.188 RESID 158 (C): C 179.972 179.972 173.607 6.365 RESID 158 (C): CA 57.585 57.585 58.139 -0.554 RESID 158 (C): CB 27.977 27.977 26.953 1.024 RESID 158 (C): H 7.973 7.973 8.214 -0.241 RESID 165 (A): N 122.416 122.416 127.635 -5.219 RESID 165 (A): C 176.743 176.743 177.792 -1.049 RESID 165 (A): CA 52.390 52.390 53.761 -1.371 RESID 165 (A): CB 20.486 20.486 19.247 1.240 RESID 165 (A): H 8.190 8.190 8.591 -0.401 RESID 166 (S): N 111.681 111.681 112.275 -0.594 RESID 166 (S): C 176.876 176.876 174.609 2.267 RESID 166 (S): CA 56.863 56.863 56.370 0.493 RESID 166 (S): CB 65.738 65.738 64.245 1.493 RESID 166 (S): H 7.690 7.690 7.629 0.061 RESID 167 (K): N 121.655 121.655 119.820 1.835 RESID 167 (K): C 175.241 175.241 176.126 -0.885 RESID 167 (K): CA 55.297 55.297 57.231 -1.934 RESID 167 (K): CB 31.364 31.364 32.188 -0.824 RESID 167 (K): H 8.230 8.230 8.589 -0.359 RESID 168 (Q): N 117.832 117.832 116.827 1.005 RESID 168 (Q): C 176.836 176.836 176.326 0.510 RESID 168 (Q): CA 57.366 57.366 56.173 1.193 RESID 168 (Q): CB 28.979 28.979 28.921 0.058 RESID 168 (Q): H 8.134 8.134 8.192 -0.058 RESID 169 (R): N 117.052 117.052 119.799 -2.747 RESID 169 (R): C 175.946 175.946 175.292 0.654 RESID 169 (R): CA 52.885 52.885 54.642 -1.757 RESID 169 (R): CB 32.795 32.795 31.043 1.752 RESID 169 (R): H 7.209 7.209 7.479 -0.270 RESID 170 (S): N 114.335 114.335 114.582 -0.247 RESID 170 (S): C 174.387 174.387 173.323 1.064 RESID 170 (S): CA 56.976 56.976 56.766 0.210 RESID 170 (S): CB 66.348 66.348 66.790 -0.442 RESID 170 (S): H 8.279 8.279 8.440 -0.161 RESID 171 (E): N 121.428 121.428 120.432 0.996 RESID 171 (E): C 173.293 173.293 177.549 -4.256 RESID 171 (E): CA 58.658 58.658 56.802 1.856 RESID 171 (E): CB 28.693 28.693 28.744 -0.051 RESID 171 (E): H 8.540 8.540 8.583 -0.043 RESID 172 (G): N 113.162 113.162 114.419 -1.257 RESID 172 (G): C 177.504 177.504 174.524 2.980 RESID 172 (G): CA 45.452 45.452 44.952 0.500 RESID 172 (G): H 8.676 8.676 9.074 -0.398 RESID 173 (E): N 119.545 119.545 121.258 -1.713 RESID 173 (E): C 173.311 173.311 176.077 -2.766 RESID 173 (E): CA 55.689 55.689 56.471 -0.782 RESID 173 (E): CB 31.204 31.204 30.896 0.308 RESID 173 (E): H 7.805 7.805 7.863 -0.058 RESID 174 (K): N 120.834 120.834 121.362 -0.528 RESID 174 (K): C 175.352 175.352 176.788 -1.436 RESID 174 (K): CA 57.207 57.207 56.952 0.255 RESID 174 (K): CB 34.185 34.185 32.693 1.492 RESID 174 (K): H 8.215 8.215 8.416 -0.201 RESID 175 (V): N 122.529 122.529 124.713 -2.184 RESID 175 (V): C 176.595 176.595 175.493 1.102 RESID 175 (V): CA 63.046 63.046 61.831 1.215 RESID 175 (V): CB 31.265 31.265 31.716 -0.451 RESID 175 (V): H 7.914 7.914 8.643 -0.729 RESID 176 (R): N 127.622 127.622 127.516 0.106 RESID 176 (R): C 175.742 175.742 176.853 -1.111 RESID 176 (R): CA 55.767 55.767 55.165 0.602 RESID 176 (R): CB 30.480 30.480 31.253 -0.773 RESID 176 (R): H 7.570 7.570 8.400 -0.830 RESID 177 (V): N 122.521 122.521 122.731 -0.210 RESID 177 (V): C 177.523 177.523 177.294 0.229 RESID 177 (V): CA 65.322 65.322 63.937 1.385 RESID 177 (V): CB 31.431 31.431 30.518 0.913 RESID 177 (V): H 8.276 8.276 8.141 0.135 RESID 179 (D): N 122.577 122.577 123.501 -0.924 RESID 179 (D): C 174.554 174.554 175.831 -1.277 RESID 179 (D): CA 54.687 54.687 54.908 -0.221 RESID 179 (D): CB 40.417 40.417 41.137 -0.720 RESID 179 (D): H 7.848 7.848 7.882 -0.034 RESID 180 (D): N 121.916 121.916 124.173 -2.257 RESID 180 (D): C 174.610 174.610 175.857 -1.247 RESID 180 (D): CA 54.379 54.379 54.888 -0.509 RESID 180 (D): CB 42.178 42.178 40.786 1.392 RESID 180 (D): H 8.521 8.521 8.517 0.004 RESID 181 (L): N 121.499 121.499 123.743 -2.244 RESID 181 (L): C 175.166 175.166 176.723 -1.557 RESID 181 (L): CA 54.379 54.379 53.758 0.621 RESID 181 (L): CB 45.395 45.395 44.379 1.016 RESID 181 (L): H 9.782 9.782 9.059 0.723 RESID 185 (S): N 122.939 122.939 121.503 1.436 RESID 185 (S): C 175.871 175.871 175.296 0.575 RESID 185 (S): CA 57.514 57.514 58.657 -1.143 RESID 185 (S): CB 62.772 62.772 63.599 -0.827 RESID 185 (S): H 9.183 9.183 8.723 0.460 RESID 186 (V): N 131.799 131.799 128.563 3.236 RESID 186 (V): C 177.226 177.226 177.250 -0.024 RESID 186 (V): CA 65.883 65.883 65.469 0.414 RESID 186 (V): CB 31.190 31.190 31.822 -0.632 RESID 186 (V): H 8.285 8.285 8.413 -0.128 RESID 187 (S): N 110.228 110.228 114.669 -4.441 RESID 187 (S): C 177.077 177.077 175.425 1.652 RESID 187 (S): CA 60.200 60.200 60.230 -0.030 RESID 187 (S): CB 62.264 62.264 63.731 -1.467 RESID 187 (S): H 7.000 7.000 8.020 -1.020 RESID 188 (S): N 115.022 115.022 114.864 0.158 RESID 188 (S): C 176.632 176.632 172.908 3.724 RESID 188 (S): CA 58.889 58.889 58.572 0.317 RESID 188 (S): CB 66.818 66.818 64.897 1.921 RESID 188 (S): H 7.886 7.886 7.515 0.371 RESID 189 (E): N 118.477 118.477 118.804 -0.327 RESID 189 (E): C 175.000 175.000 174.328 0.672 RESID 189 (E): CA 58.562 58.562 57.924 0.638 RESID 189 (E): CB 27.420 27.420 27.633 -0.213 RESID 189 (E): H 7.929 7.929 8.190 -0.261 RESID 190 (R): N 116.828 116.828 116.921 -0.093 RESID 190 (R): C 173.868 173.868 175.956 -2.088 RESID 190 (R): CA 54.238 54.238 54.459 -0.221 RESID 190 (R): CB 32.141 32.141 32.971 -0.830 RESID 190 (R): H 6.723 6.723 7.291 -0.568 RESID 191 (Y): N 118.733 118.733 121.453 -2.720 RESID 191 (Y): C 174.368 174.368 177.378 -3.010 RESID 191 (Y): CA 57.405 57.405 58.760 -1.355 RESID 191 (Y): CB 39.444 39.444 39.425 0.019 RESID 191 (Y): H 8.912 8.912 8.969 -0.057 RESID 192 (L): N 123.460 123.460 124.560 -1.100 RESID 192 (L): C 176.753 176.753 176.122 0.631 RESID 192 (L): CA 57.061 57.061 54.201 2.860 RESID 192 (L): CB 41.351 41.351 40.577 0.774 RESID 192 (L): H 8.836 8.836 8.897 -0.061 RESID 193 (H): N 134.195 134.195 125.149 9.046 RESID 193 (H): C 178.766 178.766 174.447 4.319 RESID 193 (H): CA 56.349 56.349 56.160 0.189 RESID 193 (H): CB 31.613 31.613 31.763 -0.150 RESID 193 (H): H 10.227 10.227 8.923 1.304 RESID 194 (L): N 128.500 128.500 127.005 1.495 RESID 194 (L): C 170.268 170.268 175.290 -5.022 RESID 194 (L): CA 54.139 54.139 54.075 0.064 RESID 194 (L): CB 44.036 44.036 43.320 0.716 RESID 194 (L): H 7.784 7.784 7.776 0.008 RESID 195 (S): N 122.195 122.195 122.595 -0.400 RESID 195 (S): C 174.740 174.740 173.205 1.535 RESID 195 (S): CA 56.814 56.814 56.783 0.031 RESID 195 (S): CB 66.260 66.260 65.864 0.396 RESID 195 (S): H 9.042 9.042 8.984 0.058 RESID 196 (Y): N 124.809 124.809 127.798 -2.989 RESID 196 (Y): C 172.439 172.439 175.522 -3.083 RESID 196 (Y): CA 57.019 57.019 56.545 0.473 RESID 196 (Y): CB 39.817 39.817 38.601 1.216 RESID 196 (Y): H 8.657 8.657 8.826 -0.169 RESID 197 (G): N 114.111 114.111 115.025 -0.914 RESID 197 (G): C 176.113 176.113 173.278 2.835 RESID 197 (G): CA 45.492 45.492 44.019 1.474 RESID 197 (G): H 8.030 8.030 8.223 -0.193 RESID 200 (S): N 113.158 113.158 115.655 -2.497 RESID 200 (S): C 172.661 172.661 171.797 0.864 RESID 200 (S): CA 56.890 56.890 57.049 -0.159 RESID 200 (S): CB 65.522 65.522 65.982 -0.460 RESID 200 (S): H 6.893 6.893 7.403 -0.510 RESID 201 (W): N 122.521 122.521 120.068 2.453 RESID 201 (W): C 171.813 171.813 175.928 -4.115 RESID 201 (W): CA 56.990 56.990 56.304 0.686 RESID 201 (W): CB 31.501 31.501 31.738 -0.238 RESID 201 (W): H 8.243 8.243 8.308 -0.065 RESID 202 (H): N 121.171 121.171 118.523 2.648 RESID 202 (H): C 173.805 173.805 173.640 0.165 RESID 202 (H): CA 55.169 55.169 54.600 0.569 RESID 202 (H): CB 32.254 32.254 34.530 -2.276 RESID 202 (H): H 9.383 9.383 9.416 -0.033 RESID 203 (V): N 119.943 119.943 120.615 -0.672 RESID 203 (V): C 172.439 172.439 174.170 -1.731 RESID 203 (V): CA 58.683 58.683 59.707 -1.024 RESID 203 (V): CB 33.957 33.957 34.313 -0.356 RESID 203 (V): H 8.649 8.649 8.857 -0.208 RESID 204 (D): N 127.907 127.907 126.457 1.450 RESID 204 (D): C 173.162 173.162 173.714 -0.552 RESID 204 (D): CA 53.545 53.545 52.894 0.651 RESID 204 (D): CB 42.169 42.169 44.330 -2.161 RESID 204 (D): H 9.822 9.822 8.929 0.893 RESID 205 (A): N 121.047 121.047 121.122 -0.075 RESID 205 (A): C 172.754 172.754 176.219 -3.465 RESID 205 (A): CA 50.147 50.147 50.573 -0.426 RESID 205 (A): CB 19.642 19.642 19.421 0.221 RESID 205 (A): H 9.176 9.176 8.426 0.750 RESID 206 (A): N 127.318 127.318 126.137 1.181 RESID 206 (A): C 176.465 176.465 175.941 0.524 RESID 206 (A): CA 50.609 50.609 50.278 0.332 RESID 206 (A): CB 23.819 23.819 21.803 2.016 RESID 206 (A): H 9.088 9.088 8.002 1.086 RESID 207 (F): N 117.878 117.878 117.155 0.723 RESID 207 (F): C 176.576 176.576 175.749 0.827 RESID 207 (F): CA 59.714 59.714 58.857 0.857 RESID 207 (F): CB 38.239 38.239 38.648 -0.409 RESID 207 (F): H 8.953 8.953 8.420 0.533 RESID 208 (Q): N 117.531 117.531 117.113 0.418 RESID 208 (Q): C 175.166 175.166 175.332 -0.166 RESID 208 (Q): CA 55.096 55.096 54.015 1.081 RESID 208 (Q): CB 30.437 30.437 30.672 -0.235 RESID 208 (Q): H 6.613 6.613 7.713 -1.100 RESID 209 (Q): N 117.318 117.318 122.420 -5.102 RESID 209 (Q): C 173.162 173.162 175.602 -2.440 RESID 209 (Q): CA 56.217 56.217 56.693 -0.476 RESID 209 (Q): CB 29.912 29.912 29.456 0.457 RESID 209 (Q): H 8.108 8.108 8.351 -0.243 RESID 210 (T): N 116.616 116.616 113.986 2.630 RESID 210 (T): C 176.150 176.150 172.696 3.454 RESID 210 (T): CA 62.848 62.848 61.870 0.978 RESID 210 (T): CB 73.244 73.244 70.612 2.632 RESID 210 (T): H 6.641 6.641 8.260 -1.619 RESID 211 (L): N 126.776 126.776 126.822 -0.046 RESID 211 (L): C 171.418 171.418 175.565 -4.147 RESID 211 (L): CA 55.012 55.012 54.706 0.306 RESID 211 (L): CB 41.627 41.627 42.209 -0.582 RESID 211 (L): H 8.418 8.418 8.457 -0.039 RESID 212 (W): N 124.678 124.678 124.464 0.214 RESID 212 (W): C 175.742 175.742 175.824 -0.082 RESID 212 (W): CA 56.052 56.052 55.685 0.367 RESID 212 (W): CB 31.169 31.169 32.966 -1.797 RESID 212 (W): H 9.462 9.462 9.142 0.320 RESID 213 (S): N 118.197 118.197 117.509 0.688 RESID 213 (S): C 175.575 175.575 173.804 1.771 RESID 213 (S): CA 57.141 57.141 56.685 0.455 RESID 213 (S): CB 64.800 64.800 63.783 1.017 RESID 213 (S): H 9.642 9.642 9.364 0.278 RESID 214 (V): N 125.581 125.581 129.619 -4.038 RESID 214 (V): C 174.183 174.183 174.768 -0.585 RESID 214 (V): CA 61.398 61.398 62.203 -0.805 RESID 214 (V): CB 32.502 32.502 31.710 0.791 RESID 214 (V): H 8.433 8.433 8.651 -0.218 RESID 215 (A): N 130.074 130.074 131.502 -1.428 RESID 215 (A): C 174.647 174.647 174.293 0.354 RESID 215 (A): CA 49.058 49.058 48.468 0.590 RESID 215 (A): CB 20.299 20.299 20.443 -0.144 RESID 215 (A): H 8.572 8.572 8.373 0.199 N HA C CA CB H RESID 14 (L): -0.760 ----- -0.348 0.230 2.123 -0.680 RESID 15 (R): -1.505 ----- -1.674 1.003 1.866 0.436 RESID 16 (T): -2.435 ----- 0.769 0.136 -0.291 0.140 RESID 17 (D): -3.282 ----- 0.523 0.913 -0.204 0.423 RESID 18 (D): 0.671 ----- 0.349 1.349 -0.601 0.414 RESID 19 (E): -1.387 ----- -1.339 -0.912 0.192 -0.347 RESID 20 (V): -2.017 ----- 3.117 0.158 0.455 0.583 RESID 21 (V): 1.027 ----- -0.449 1.033 -0.486 -0.303 RESID 22 (L): 0.818 ----- -1.124 1.385 0.253 1.180 RESID 23 (Q): -2.496 ----- 0.269 -0.409 0.549 0.430 RESID 24 (C): -0.152 ----- 0.401 -0.233 -0.456 -0.148 RESID 25 (T): -3.507 ----- -1.217 -0.935 1.065 -0.114 RESID 26 (A): -1.833 ----- -2.448 0.505 1.622 -0.042 RESID 27 (T): -2.085 ----- -0.740 0.179 -1.157 -0.119 RESID 28 (I): 1.059 ----- -0.652 -1.101 -0.600 -0.423 RESID 29 (H): 2.311 ----- 0.995 0.141 0.326 0.555 RESID 31 (E): 2.117 ----- 1.244 0.271 -1.445 0.348 RESID 32 (Q): -0.883 ----- 0.744 0.084 -1.656 -0.009 RESID 33 (Q): 3.321 ----- 2.353 -0.109 -0.553 0.044 RESID 34 (K): 4.025 ----- -1.149 0.639 -2.851 0.066 RESID 35 (L): 4.013 ----- -0.401 0.628 -1.226 0.431 RESID 36 (C): -0.229 ----- 0.744 1.815 1.287 0.237 RESID 37 (L): 3.431 ----- -1.199 0.796 0.664 0.018 RESID 38 (A): -1.013 ----- -0.630 1.195 1.796 0.154 RESID 39 (A): -2.342 ----- 0.060 -0.237 -0.147 -0.834 RESID 40 (E): 1.753 ----- 0.310 1.245 -0.393 0.080 RESID 41 (G): 1.128 ----- 3.688 0.023 ----- -0.134 RESID 43 (G): -2.083 ----- 1.318 -0.546 ----- -0.139 RESID 44 (N): -6.848 ----- -1.254 2.204 -0.400 -0.485 RESID 45 (R): 2.631 ----- -0.244 -1.181 4.166 0.344 RESID 46 (L): 5.588 ----- -0.609 0.888 -0.483 1.157 RESID 47 (C): -2.382 ----- 1.803 -4.843 3.682 0.511 RESID 48 (F): -4.260 ----- -2.668 1.589 2.926 0.191 RESID 49 (L): 3.142 ----- -0.041 -0.438 -2.621 0.279 RESID 50 (E): 0.262 ----- 2.214 2.243 -2.646 0.340 RESID 51 (S): -1.734 ----- 1.706 -0.291 -0.205 -0.385 RESID 52 (T): 0.501 ----- -0.772 2.029 -0.929 -0.243 RESID 65 (C): -2.097 ----- 2.602 0.476 3.792 -0.022 RESID 66 (T): -4.447 ----- 6.935 0.272 -0.233 -0.483 RESID 67 (F): 0.521 ----- 0.258 -0.325 -1.074 0.228 RESID 68 (V): 2.268 ----- -1.891 0.304 0.124 1.341 RESID 69 (L): -1.640 ----- -0.792 -1.458 0.349 -0.630 RESID 70 (E): 8.021 ----- -2.090 0.511 1.399 0.320 RESID 71 (Q): -7.190 ----- 1.192 -0.523 0.365 -0.314 RESID 72 (S): -0.345 ----- 0.656 -0.626 0.599 -0.480 RESID 73 (L): 4.013 ----- -1.974 0.029 0.898 0.581 RESID 74 (S): 0.986 ----- 1.490 -0.065 0.324 0.035 RESID 75 (V): -4.311 ----- -2.767 0.330 -0.506 0.185 RESID 76 (R): -1.397 ----- 0.146 -0.519 -0.187 0.508 RESID 77 (A): 2.555 ----- -1.328 0.142 0.097 -0.401 RESID 78 (L): 1.040 ----- 2.270 0.619 -0.763 0.088 RESID 79 (Q): -0.467 ----- -0.502 -0.040 -1.107 0.137 RESID 80 (E): -0.448 ----- 0.927 0.148 -0.308 -0.070 RESID 81 (M): 2.011 ----- -0.342 0.362 -0.326 -0.067 RESID 82 (L): 0.934 ----- 0.516 0.501 -0.830 0.564 RESID 83 (A): -0.423 ----- 0.111 -0.720 -0.041 -0.394 RESID 84 (N): 0.670 ----- 1.903 -1.796 1.003 -0.238 RESID 85 (T): 2.887 ----- 0.114 -1.366 1.512 0.366 RESID 86 (V): 1.848 ----- -2.408 -1.514 0.745 0.460 RESID 87 (E): 3.674 ----- 0.036 -0.692 -0.829 0.561 RESID 88 (K): 5.435 ----- 2.161 1.122 -0.647 0.570 RESID 89 (S): 0.796 ----- 3.965 0.086 0.508 -0.284 RESID 90 (E): 1.254 ----- -0.597 1.056 -1.541 0.161 RESID 91 (G): 1.260 ----- 2.791 0.254 ----- -0.339 RESID 92 (Q): 2.677 ----- -0.485 -0.974 0.984 -0.263 RESID 93 (V): 6.980 ----- 0.455 1.738 0.266 0.238 RESID 94 (D): 0.926 ----- 0.382 0.084 0.036 0.141 RESID 95 (V): 4.274 ----- -0.150 1.384 -0.470 0.341 RESID 96 (E): 2.755 ----- -0.183 0.545 -1.179 -0.225 RESID 97 (K): 2.708 ----- 1.065 1.238 0.199 -0.421 RESID 98 (W): 1.833 ----- 0.540 -0.513 0.369 0.212 RESID 99 (K): 0.458 ----- -1.379 0.331 0.603 -0.247 RESID 100 (F): -1.317 ----- 2.130 -0.529 -0.604 0.009 RESID 101 (M): 0.893 ----- -0.305 -0.675 -0.852 0.100 RESID 102 (M): 1.913 ----- 0.588 -1.286 -0.088 -0.271 RESID 103 (K): 0.371 ----- -0.864 -0.745 -0.192 -0.108 RESID 104 (T): 3.493 ----- 2.712 -0.824 0.468 -0.094 RESID 105 (A): 1.015 ----- -3.482 -0.589 0.323 -0.091 RESID 106 (Q): -1.288 ----- 0.446 -0.936 0.233 -0.014 RESID 107 (G): 1.175 ----- 2.857 0.258 ----- -0.251 RESID 108 (G): 0.346 ----- 1.760 0.522 ----- 0.201 RESID 109 (G): 0.298 ----- 1.427 -0.798 ----- -0.008 RESID 110 (H): -1.023 ----- -0.742 -0.656 -3.555 -0.199 RESID 111 (R): 2.486 ----- 1.029 -0.038 -1.675 0.476 RESID 112 (T): 2.500 ----- 2.115 0.961 -0.393 0.177 RESID 113 (L): 4.663 ----- -1.114 2.236 -0.865 -0.331 RESID 114 (L): -3.344 ----- -1.381 -0.927 -2.001 -1.611 RESID 115 (Y): -2.158 ----- -0.175 1.845 0.058 0.082 RESID 116 (G): 2.418 ----- 4.134 -0.046 ----- 0.526 RESID 117 (H): 0.611 ----- 1.717 0.427 1.876 0.316 RESID 118 (A): -5.715 ----- -2.353 -1.009 2.052 0.588 RESID 120 (L): -3.993 ----- -1.329 3.323 -4.557 0.477 RESID 121 (L): -8.014 ----- -4.387 -0.884 0.664 0.033 RESID 122 (R): -1.375 ----- 1.038 0.420 1.174 0.325 RESID 123 (H): 3.978 ----- 0.220 -0.122 1.208 1.160 RESID 124 (S): 2.462 ----- -0.498 0.791 0.176 -0.016 RESID 125 (Y): -1.405 ----- 4.057 0.144 0.160 1.324 RESID 126 (S): -2.428 ----- 0.871 -0.240 1.013 -1.155 RESID 127 (G): 4.527 ----- 2.110 0.218 ----- -0.190 RESID 128 (M): 0.308 ----- -1.762 -0.932 1.873 0.161 RESID 129 (Y): 2.229 ----- -2.942 1.539 -0.252 0.420 RESID 130 (L): -2.851 ----- -0.035 0.062 0.638 -0.691 RESID 131 (C): 2.116 ----- 4.164 1.211 1.105 0.060 RESID 132 (C): 0.920 ----- -2.469 2.144 1.385 -0.109 RESID 133 (L): 2.393 ----- -3.528 -0.036 -1.455 0.414 RESID 134 (S): -0.978 ----- 1.267 -0.321 0.929 0.023 RESID 135 (T): -0.689 ----- -0.767 0.598 -0.400 -0.014 RESID 136 (S): -4.915 ----- -1.426 -3.377 0.553 -0.609 RESID 137 (R): 10.635 ----- -0.040 0.777 -0.856 1.115 RESID 138 (S): 9.687 ----- 2.294 3.081 -1.035 0.159 RESID 140 (T): -0.228 ----- 0.703 -0.052 0.212 -0.158 RESID 141 (D): -2.143 ----- -1.628 -1.345 -0.330 -0.531 RESID 142 (K): -3.981 ----- 0.165 1.522 -1.974 -0.316 RESID 143 (L): -0.263 ----- -0.079 -1.961 0.864 -0.610 RESID 144 (A): 3.898 ----- 0.069 0.573 -0.429 -0.111 RESID 145 (F): 1.953 ----- 1.479 -0.856 1.266 0.035 RESID 146 (D): -0.581 ----- 1.075 0.007 -0.693 -0.165 RESID 147 (V): -2.939 ----- -1.541 -0.246 3.008 -0.427 RESID 148 (G): -1.846 ----- 3.015 1.642 ----- -0.289 RESID 149 (L): 1.196 ----- -4.921 -0.495 -1.194 0.269 RESID 150 (Q): -2.415 ----- 1.333 -0.065 0.204 0.200 RESID 151 (E): -3.205 ----- -0.907 0.252 0.995 0.293 RESID 152 (D): 0.841 ----- -0.055 0.174 0.575 0.042 RESID 153 (T): 4.851 ----- 1.263 0.019 -0.220 -0.158 RESID 154 (T): 0.579 ----- -0.140 -0.436 0.633 0.163 RESID 155 (G): -6.129 ----- 2.279 0.010 ----- -0.457 RESID 156 (E): -1.821 ----- -4.231 2.406 0.910 -0.102 RESID 157 (A): -5.056 ----- -0.547 0.335 0.452 -0.346 RESID 158 (C): -0.188 ----- 6.365 -0.554 1.024 -0.241 RESID 165 (A): -5.219 ----- -1.049 -1.371 1.240 -0.401 RESID 166 (S): -0.594 ----- 2.267 0.493 1.493 0.061 RESID 167 (K): 1.835 ----- -0.885 -1.934 -0.824 -0.359 RESID 168 (Q): 1.005 ----- 0.510 1.193 0.058 -0.058 RESID 169 (R): -2.747 ----- 0.654 -1.757 1.752 -0.270 RESID 170 (S): -0.247 ----- 1.064 0.210 -0.442 -0.161 RESID 171 (E): 0.996 ----- -4.256 1.856 -0.051 -0.043 RESID 172 (G): -1.257 ----- 2.980 0.500 ----- -0.398 RESID 173 (E): -1.713 ----- -2.766 -0.782 0.308 -0.058 RESID 174 (K): -0.528 ----- -1.436 0.255 1.492 -0.201 RESID 175 (V): -2.184 ----- 1.102 1.215 -0.451 -0.729 RESID 176 (R): 0.106 ----- -1.111 0.602 -0.773 -0.830 RESID 177 (V): -0.210 ----- 0.229 1.385 0.913 0.135 RESID 179 (D): -0.924 ----- -1.277 -0.221 -0.720 -0.034 RESID 180 (D): -2.257 ----- -1.247 -0.509 1.392 0.004 RESID 181 (L): -2.244 ----- -1.557 0.621 1.016 0.723 RESID 185 (S): 1.436 ----- 0.575 -1.143 -0.827 0.460 RESID 186 (V): 3.236 ----- -0.024 0.414 -0.632 -0.128 RESID 187 (S): -4.441 ----- 1.652 -0.030 -1.467 -1.020 RESID 188 (S): 0.158 ----- 3.724 0.317 1.921 0.371 RESID 189 (E): -0.327 ----- 0.672 0.638 -0.213 -0.261 RESID 190 (R): -0.093 ----- -2.088 -0.221 -0.830 -0.568 RESID 191 (Y): -2.720 ----- -3.010 -1.355 0.019 -0.057 RESID 192 (L): -1.100 ----- 0.631 2.860 0.774 -0.061 RESID 193 (H): 9.046 ----- 4.319 0.189 -0.150 1.304 RESID 194 (L): 1.495 ----- -5.022 0.064 0.716 0.008 RESID 195 (S): -0.400 ----- 1.535 0.031 0.396 0.058 RESID 196 (Y): -2.989 ----- -3.083 0.473 1.216 -0.169 RESID 197 (G): -0.914 ----- 2.835 1.474 ----- -0.193 RESID 200 (S): -2.497 ----- 0.864 -0.159 -0.460 -0.510 RESID 201 (W): 2.453 ----- -4.115 0.686 -0.238 -0.065 RESID 202 (H): 2.648 ----- 0.165 0.569 -2.276 -0.033 RESID 203 (V): -0.672 ----- -1.731 -1.024 -0.356 -0.208 RESID 204 (D): 1.450 ----- -0.552 0.651 -2.161 0.893 RESID 205 (A): -0.075 ----- -3.465 -0.426 0.221 0.750 RESID 206 (A): 1.181 ----- 0.524 0.332 2.016 1.086 RESID 207 (F): 0.723 ----- 0.827 0.857 -0.409 0.533 RESID 208 (Q): 0.418 ----- -0.166 1.081 -0.235 -1.100 RESID 209 (Q): -5.102 ----- -2.440 -0.476 0.457 -0.243 RESID 210 (T): 2.630 ----- 3.454 0.978 2.632 -1.619 RESID 211 (L): -0.046 ----- -4.147 0.306 -0.582 -0.039 RESID 212 (W): 0.214 ----- -0.082 0.367 -1.797 0.320 RESID 213 (S): 0.688 ----- 1.771 0.455 1.017 0.278 RESID 214 (V): -4.038 ----- -0.585 -0.805 0.791 -0.218 RESID 215 (A): -1.428 ----- 0.354 0.590 -0.144 0.199 DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 175 Average Difference: -0.135 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.017 ppm Count: 175 Average Difference: -0.078 +/- 2.021 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 175 Average Difference: -0.163 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 163 Average Difference: -0.096 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 175 Average Difference: -0.015 +/- 0.476 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 120.539 1.462 RESID 13 (F): C 174.608 174.608 175.902 -1.294 RESID 13 (F): CA 56.445 56.445 55.829 0.616 RESID 13 (F): CB 41.650 41.650 41.938 -0.288 RESID 13 (F): H 8.209 8.209 8.306 -0.097 RESID 14 (L): N 122.475 122.475 123.441 -0.966 RESID 14 (L): C 175.630 175.630 175.961 -0.331 RESID 14 (L): CA 55.024 55.024 54.910 0.114 RESID 14 (L): CB 43.987 43.987 41.976 2.011 RESID 14 (L): H 8.264 8.264 8.983 -0.719 RESID 15 (R): N 121.510 121.510 122.143 -0.633 RESID 15 (R): C 175.630 175.630 177.232 -1.602 RESID 15 (R): CA 54.007 54.007 52.355 1.652 RESID 15 (R): CB 34.536 34.536 32.745 1.791 RESID 15 (R): H 8.653 8.653 8.104 0.549 RESID 16 (T): N 110.840 110.840 114.024 -3.184 RESID 16 (T): C 175.946 175.946 175.285 0.661 RESID 16 (T): CA 62.950 62.950 63.112 -0.162 RESID 16 (T): CB 69.276 69.276 69.460 -0.184 RESID 16 (T): H 8.815 8.815 8.480 0.335 RESID 17 (D): N 114.036 114.036 119.649 -5.613 RESID 17 (D): C 175.686 175.686 175.390 0.296 RESID 17 (D): CA 57.735 57.735 55.927 1.808 RESID 17 (D): CB 39.928 39.928 40.498 -0.570 RESID 17 (D): H 9.241 9.241 8.744 0.497 RESID 18 (D): N 122.062 122.062 121.510 0.552 RESID 18 (D): C 175.946 175.946 176.082 -0.136 RESID 18 (D): CA 56.214 56.214 55.105 1.109 RESID 18 (D): CB 40.985 40.985 41.375 -0.390 RESID 18 (D): H 8.035 8.035 7.601 0.434 RESID 19 (E): N 122.006 122.006 123.454 -1.448 RESID 19 (E): C 175.055 175.055 176.277 -1.222 RESID 19 (E): CA 55.262 55.262 56.704 -1.442 RESID 19 (E): CB 30.712 30.712 30.395 0.317 RESID 19 (E): H 8.274 8.274 8.563 -0.289 RESID 20 (V): N 118.214 118.214 121.719 -3.505 RESID 20 (V): C 176.855 176.855 173.775 3.080 RESID 20 (V): CA 59.054 59.054 59.073 -0.019 RESID 20 (V): CB 36.780 36.780 36.281 0.499 RESID 20 (V): H 9.779 9.779 9.122 0.657 RESID 21 (V): N 115.443 115.443 115.118 0.325 RESID 21 (V): C 173.830 173.830 174.209 -0.379 RESID 21 (V): CA 60.308 60.308 59.975 0.333 RESID 21 (V): CB 34.625 34.625 35.368 -0.743 RESID 21 (V): H 8.167 8.167 8.472 -0.305 RESID 22 (L): N 128.072 128.072 127.550 0.522 RESID 22 (L): C 174.858 174.858 176.030 -1.172 RESID 22 (L): CA 55.656 55.656 54.208 1.448 RESID 22 (L): CB 42.545 42.545 42.283 0.262 RESID 22 (L): H 10.103 10.103 8.855 1.248 RESID 23 (Q): N 120.609 120.609 122.961 -2.352 RESID 23 (Q): C 175.500 175.500 174.761 0.739 RESID 23 (Q): CA 53.710 53.710 54.454 -0.744 RESID 23 (Q): CB 33.697 33.697 33.451 0.246 RESID 23 (Q): H 9.119 9.119 8.737 0.382 RESID 24 (C): N 118.659 118.659 120.405 -1.746 RESID 24 (C): C 174.443 174.443 173.078 1.365 RESID 24 (C): CA 55.261 55.261 56.064 -0.803 RESID 24 (C): CB 30.302 30.302 30.338 -0.036 RESID 24 (C): H 8.993 8.993 9.127 -0.134 RESID 25 (T): N 116.266 116.266 123.177 -6.911 RESID 25 (T): C 172.457 172.457 173.490 -1.033 RESID 25 (T): CA 61.858 61.858 62.914 -1.056 RESID 25 (T): CB 70.271 70.271 68.813 1.458 RESID 25 (T): H 8.480 8.480 8.578 -0.098 RESID 26 (A): N 129.739 129.739 131.035 -1.296 RESID 26 (A): C 172.717 172.717 175.263 -2.546 RESID 26 (A): CA 50.642 50.642 50.223 0.419 RESID 26 (A): CB 21.315 21.315 19.936 1.379 RESID 26 (A): H 8.590 8.590 8.669 -0.079 RESID 27 (T): N 116.574 116.574 118.757 -2.183 RESID 27 (T): C 173.181 173.181 173.757 -0.576 RESID 27 (T): CA 61.919 61.919 61.095 0.824 RESID 27 (T): CB 69.696 69.696 70.849 -1.153 RESID 27 (T): H 8.110 8.110 8.272 -0.162 RESID 28 (I): N 126.342 126.342 124.928 1.414 RESID 28 (I): C 173.793 173.793 174.583 -0.790 RESID 28 (I): CA 60.407 60.407 61.322 -0.915 RESID 28 (I): CB 39.536 39.536 40.416 -0.880 RESID 28 (I): H 8.483 8.483 8.673 -0.190 RESID 29 (H): N 126.364 126.364 124.580 1.784 RESID 29 (H): C 175.259 175.259 174.181 1.078 RESID 29 (H): CA 57.174 57.174 57.142 0.032 RESID 29 (H): CB 28.029 28.029 28.259 -0.230 RESID 29 (H): H 9.110 9.110 8.437 0.673 RESID 31 (E): N 120.962 120.962 119.374 1.588 RESID 31 (E): C 175.575 175.575 174.498 1.077 RESID 31 (E): CA 55.394 55.394 55.329 0.065 RESID 31 (E): CB 31.576 31.576 32.306 -0.730 RESID 31 (E): H 8.047 8.047 7.742 0.305 RESID 32 (Q): N 123.171 123.171 127.045 -3.874 RESID 32 (Q): C 175.185 175.185 174.924 0.261 RESID 32 (Q): CA 54.496 54.496 54.402 0.094 RESID 32 (Q): CB 30.054 30.054 31.695 -1.641 RESID 32 (Q): H 8.646 8.646 8.702 -0.056 RESID 33 (Q): N 123.530 123.530 120.063 3.467 RESID 33 (Q): C 175.667 175.667 173.628 2.039 RESID 33 (Q): CA 54.616 54.616 54.203 0.413 RESID 33 (Q): CB 31.748 31.748 32.185 -0.437 RESID 33 (Q): H 8.839 8.839 8.657 0.182 RESID 34 (K): N 124.601 124.601 120.799 3.802 RESID 34 (K): C 173.812 173.812 174.914 -1.102 RESID 34 (K): CA 55.755 55.755 55.201 0.554 RESID 34 (K): CB 32.712 32.712 35.361 -2.649 RESID 34 (K): H 8.589 8.589 8.559 0.030 RESID 35 (L): N 126.071 126.071 122.923 3.148 RESID 35 (L): C 175.445 175.445 175.474 -0.029 RESID 35 (L): CA 53.347 53.347 52.974 0.373 RESID 35 (L): CB 44.943 44.943 46.031 -1.088 RESID 35 (L): H 8.794 8.794 8.438 0.356 RESID 36 (C): N 118.373 118.373 121.724 -3.351 RESID 36 (C): C 176.057 176.057 174.596 1.461 RESID 36 (C): CA 57.174 57.174 56.704 0.470 RESID 36 (C): CB 30.306 30.306 29.612 0.694 RESID 36 (C): H 9.042 9.042 8.740 0.302 RESID 37 (L): N 129.256 129.256 129.671 -0.415 RESID 37 (L): C 174.090 174.090 174.982 -0.892 RESID 37 (L): CA 56.349 56.349 55.578 0.771 RESID 37 (L): CB 42.689 42.689 42.228 0.461 RESID 37 (L): H 8.811 8.811 8.935 -0.124 RESID 38 (A): N 127.229 127.229 128.529 -1.300 RESID 38 (A): C 174.517 174.517 175.122 -0.605 RESID 38 (A): CA 50.609 50.609 49.411 1.198 RESID 38 (A): CB 24.141 24.141 22.290 1.851 RESID 38 (A): H 8.879 8.879 8.615 0.264 RESID 39 (A): N 117.076 117.076 120.043 -2.967 RESID 39 (A): C 174.665 174.665 174.705 -0.040 RESID 39 (A): CA 51.500 51.500 51.650 -0.150 RESID 39 (A): CB 20.996 20.996 21.506 -0.510 RESID 39 (A): H 6.837 6.837 7.665 -0.828 RESID 40 (E): N 119.966 119.966 118.749 1.217 RESID 40 (E): C 176.205 176.205 176.262 -0.057 RESID 40 (E): CA 55.950 55.950 54.793 1.157 RESID 40 (E): CB 31.836 31.836 32.253 -0.417 RESID 40 (E): H 8.413 8.413 8.571 -0.158 RESID 41 (G): N 108.646 108.646 108.483 0.163 RESID 41 (G): C 176.892 176.892 173.842 3.050 RESID 41 (G): CA 45.628 45.628 45.407 0.221 RESID 41 (G): H 8.463 8.463 8.996 -0.533 RESID 43 (G): N 109.557 109.557 110.347 -0.790 RESID 43 (G): C 176.465 176.465 174.867 1.598 RESID 43 (G): CA 45.397 45.397 45.504 -0.107 RESID 43 (G): H 8.510 8.510 8.723 -0.213 RESID 44 (N): N 116.850 116.850 122.509 -5.659 RESID 44 (N): C 173.830 173.830 175.376 -1.546 RESID 44 (N): CA 54.184 54.184 53.080 1.104 RESID 44 (N): CB 38.252 38.252 38.042 0.210 RESID 44 (N): H 8.028 8.028 8.685 -0.657 RESID 45 (R): N 118.226 118.226 115.538 2.688 RESID 45 (R): C 174.072 174.072 174.163 -0.091 RESID 45 (R): CA 56.077 56.077 57.115 -1.038 RESID 45 (R): CB 31.231 31.231 27.307 3.924 RESID 45 (R): H 7.759 7.759 7.402 0.357 RESID 46 (L): N 124.643 124.643 118.877 5.766 RESID 46 (L): C 176.447 176.447 177.016 -0.569 RESID 46 (L): CA 54.667 54.667 54.069 0.598 RESID 46 (L): CB 42.605 42.605 43.049 -0.444 RESID 46 (L): H 8.695 8.695 7.597 1.098 RESID 47 (C): N 119.241 119.241 120.522 -1.281 RESID 47 (C): C 176.651 176.651 175.017 1.634 RESID 47 (C): CA 55.885 55.885 59.034 -3.149 RESID 47 (C): CB 31.112 31.112 26.721 4.391 RESID 47 (C): H 9.007 9.007 8.515 0.492 RESID 48 (F): N 114.081 114.081 118.530 -4.449 RESID 48 (F): C 170.342 170.342 173.029 -2.687 RESID 48 (F): CA 57.405 57.405 55.830 1.575 RESID 48 (F): CB 43.263 43.263 40.138 3.125 RESID 48 (F): H 8.647 8.647 8.494 0.153 RESID 49 (L): N 122.287 122.287 119.044 3.243 RESID 49 (L): C 176.236 176.236 176.139 0.097 RESID 49 (L): CA 53.285 53.285 53.786 -0.501 RESID 49 (L): CB 42.907 42.907 45.658 -2.751 RESID 49 (L): H 9.108 9.108 8.848 0.260 RESID 50 (E): N 123.206 123.206 122.043 1.163 RESID 50 (E): C 177.671 177.671 175.522 2.149 RESID 50 (E): CA 57.084 57.084 54.565 2.519 RESID 50 (E): CB 30.123 30.123 33.113 -2.990 RESID 50 (E): H 8.834 8.834 8.649 0.185 RESID 51 (S): N 118.500 118.500 121.276 -2.776 RESID 51 (S): C 176.706 176.706 174.894 1.812 RESID 51 (S): CA 58.560 58.560 57.982 0.578 RESID 51 (S): CB 63.979 63.979 63.930 0.049 RESID 51 (S): H 8.461 8.461 8.898 -0.437 RESID 52 (T): N 116.205 116.205 115.452 0.753 RESID 52 (T): C 174.808 174.808 175.952 -1.144 RESID 52 (T): CA 61.891 61.891 60.233 1.658 RESID 52 (T): CB 70.076 70.076 70.549 -0.473 RESID 52 (T): H 8.199 8.199 8.221 -0.022 RESID 65 (C): N 117.553 117.553 120.092 -2.539 RESID 65 (C): C 176.948 176.948 174.162 2.786 RESID 65 (C): CA 57.900 57.900 56.253 1.647 RESID 65 (C): CB 30.290 30.290 26.902 3.388 RESID 65 (C): H 7.539 7.539 7.742 -0.203 RESID 66 (T): N 113.614 113.614 119.256 -5.642 RESID 66 (T): C 180.325 180.325 173.363 6.962 RESID 66 (T): CA 63.399 63.399 64.110 -0.711 RESID 66 (T): CB 69.281 69.281 69.033 0.248 RESID 66 (T): H 6.851 6.851 7.193 -0.342 RESID 67 (F): N 126.248 126.248 125.293 0.955 RESID 67 (F): C 174.424 174.424 173.959 0.465 RESID 67 (F): CA 56.184 56.184 56.834 -0.650 RESID 67 (F): CB 43.291 43.291 44.223 -0.932 RESID 67 (F): H 9.603 9.603 9.376 0.227 RESID 68 (V): N 121.310 121.310 119.055 2.255 RESID 68 (V): C 173.719 173.719 175.595 -1.876 RESID 68 (V): CA 60.935 60.935 60.707 0.228 RESID 68 (V): CB 34.522 34.522 34.057 0.465 RESID 68 (V): H 9.968 9.968 8.674 1.294 RESID 69 (L): N 127.011 127.011 128.699 -1.688 RESID 69 (L): C 177.152 177.152 178.115 -0.963 RESID 69 (L): CA 53.083 53.083 54.417 -1.334 RESID 69 (L): CB 39.652 39.652 39.339 0.313 RESID 69 (L): H 8.135 8.135 8.625 -0.490 RESID 70 (E): N 129.683 129.683 121.460 8.223 RESID 70 (E): C 174.869 174.869 176.810 -1.941 RESID 70 (E): CA 59.747 59.747 59.151 0.596 RESID 70 (E): CB 31.291 31.291 29.895 1.396 RESID 70 (E): H 8.654 8.654 8.361 0.293 RESID 71 (Q): N 110.287 110.287 117.030 -6.743 RESID 71 (Q): C 176.094 176.094 174.877 1.217 RESID 71 (Q): CA 54.030 54.030 54.469 -0.439 RESID 71 (Q): CB 33.112 33.112 33.120 -0.008 RESID 71 (Q): H 7.318 7.318 7.661 -0.343 RESID 72 (S): N 116.205 116.205 116.547 -0.342 RESID 72 (S): C 174.035 174.035 173.322 0.713 RESID 72 (S): CA 58.132 58.132 58.326 -0.194 RESID 72 (S): CB 64.295 64.295 63.967 0.328 RESID 72 (S): H 8.380 8.380 8.674 -0.294 RESID 73 (L): N 127.858 127.858 123.644 4.214 RESID 73 (L): C 173.701 173.701 175.946 -2.245 RESID 73 (L): CA 53.347 53.347 53.041 0.306 RESID 73 (L): CB 45.926 45.926 44.861 1.065 RESID 73 (L): H 9.532 9.532 8.792 0.740 RESID 74 (S): N 115.724 115.724 114.400 1.324 RESID 74 (S): C 177.541 177.541 175.851 1.690 RESID 74 (S): CA 57.905 57.905 57.699 0.206 RESID 74 (S): CB 63.901 63.901 63.452 0.449 RESID 74 (S): H 8.240 8.240 8.032 0.208 RESID 75 (V): N 122.994 122.994 124.521 -1.527 RESID 75 (V): C 174.610 174.610 177.527 -2.917 RESID 75 (V): CA 67.104 67.104 67.368 -0.265 RESID 75 (V): CB 30.953 30.953 31.351 -0.398 RESID 75 (V): H 9.056 9.056 8.597 0.459 RESID 76 (R): N 119.193 119.193 119.323 -0.130 RESID 76 (R): C 178.228 178.228 177.745 0.483 RESID 76 (R): CA 59.087 59.087 59.359 -0.272 RESID 76 (R): CB 29.280 29.280 29.649 -0.369 RESID 76 (R): H 8.137 8.137 7.958 0.179 RESID 77 (A): N 122.977 122.977 121.944 1.033 RESID 77 (A): C 178.506 178.506 179.590 -1.084 RESID 77 (A): CA 54.926 54.926 54.732 0.194 RESID 77 (A): CB 18.231 18.231 18.330 -0.099 RESID 77 (A): H 7.699 7.699 7.539 0.160 RESID 78 (L): N 121.115 121.115 120.257 0.858 RESID 78 (L): C 180.640 180.640 178.382 2.258 RESID 78 (L): CA 57.985 57.985 57.327 0.658 RESID 78 (L): CB 40.522 40.522 41.266 -0.744 RESID 78 (L): H 8.303 8.303 8.262 0.041 RESID 79 (Q): N 116.873 116.873 117.368 -0.495 RESID 79 (Q): C 177.875 177.875 178.346 -0.471 RESID 79 (Q): CA 59.069 59.069 59.135 -0.066 RESID 79 (Q): CB 27.254 27.254 28.355 -1.101 RESID 79 (Q): H 8.390 8.390 8.219 0.172 RESID 80 (E): N 120.455 120.455 120.848 -0.393 RESID 80 (E): C 179.749 179.749 178.859 0.890 RESID 80 (E): CA 59.413 59.413 59.293 0.120 RESID 80 (E): CB 29.142 29.142 29.453 -0.311 RESID 80 (E): H 7.942 7.942 7.861 0.081 RESID 81 (M): N 120.541 120.541 118.314 2.227 RESID 81 (M): C 178.599 178.599 179.000 -0.401 RESID 81 (M): CA 59.665 59.665 59.261 0.404 RESID 81 (M): CB 32.534 32.534 32.875 -0.341 RESID 81 (M): H 7.870 7.870 8.004 -0.134 RESID 82 (L): N 119.662 119.662 118.199 1.463 RESID 82 (L): C 179.638 179.638 178.856 0.782 RESID 82 (L): CA 57.669 57.669 57.003 0.666 RESID 82 (L): CB 40.783 40.783 41.609 -0.826 RESID 82 (L): H 8.488 8.488 7.917 0.571 RESID 83 (A): N 120.827 120.827 121.227 -0.400 RESID 83 (A): C 179.323 179.323 179.009 0.314 RESID 83 (A): CA 54.073 54.073 54.688 -0.614 RESID 83 (A): CB 18.326 18.326 18.556 -0.230 RESID 83 (A): H 7.704 7.704 8.097 -0.393 RESID 84 (N): N 115.853 115.853 113.763 2.090 RESID 84 (N): C 178.944 178.944 176.036 2.908 RESID 84 (N): CA 54.167 54.167 55.063 -0.896 RESID 84 (N): CB 39.465 39.465 38.886 0.579 RESID 84 (N): H 7.729 7.729 8.000 -0.271 RESID 85 (T): N 112.611 112.611 109.756 2.855 RESID 85 (T): C 175.569 175.569 175.557 0.012 RESID 85 (T): CA 63.086 63.086 63.666 -0.580 RESID 85 (T): CB 70.071 70.071 68.973 1.098 RESID 85 (T): H 7.698 7.698 7.308 0.390 RESID 86 (V): N 121.812 121.812 120.018 1.794 RESID 86 (V): C 174.573 174.573 176.326 -1.753 RESID 86 (V): CA 62.811 62.811 63.865 -1.054 RESID 86 (V): CB 32.730 32.730 32.329 0.401 RESID 86 (V): H 7.874 7.874 7.326 0.548 RESID 87 (E): N 124.330 124.330 119.843 4.487 RESID 87 (E): C 176.280 176.280 175.088 1.192 RESID 87 (E): CA 56.877 56.877 55.520 1.357 RESID 87 (E): CB 29.852 29.852 30.966 -1.114 RESID 87 (E): H 8.403 8.403 7.627 0.776 RESID 88 (K): N 122.065 122.065 124.603 -2.538 RESID 88 (K): C 176.966 176.966 175.738 1.228 RESID 88 (K): CA 56.799 56.799 56.808 -0.009 RESID 88 (K): CB 32.597 32.597 32.800 -0.203 RESID 88 (K): H 8.330 8.330 8.412 -0.082 RESID 89 (S): N 116.192 116.192 116.799 -0.607 RESID 89 (S): C 176.865 176.865 174.949 1.916 RESID 89 (S): CA 59.008 59.008 58.937 0.071 RESID 89 (S): CB 63.765 63.765 63.512 0.253 RESID 89 (S): H 8.247 8.247 8.705 -0.458 RESID 90 (E): N 122.006 122.006 121.511 0.495 RESID 90 (E): C 174.702 174.702 176.923 -2.221 RESID 90 (E): CA 57.231 57.231 56.985 0.246 RESID 90 (E): CB 29.442 29.442 29.814 -0.371 RESID 90 (E): H 8.560 8.560 8.236 0.324 RESID 91 (G): N 110.052 110.052 109.605 0.447 RESID 91 (G): C 177.170 177.170 173.998 3.172 RESID 91 (G): CA 45.634 45.634 45.558 0.076 RESID 91 (G): H 8.358 8.358 8.389 -0.031 RESID 92 (Q): N 120.053 120.053 117.848 2.205 RESID 92 (Q): C 173.905 173.905 174.010 -0.105 RESID 92 (Q): CA 55.261 55.261 54.667 0.594 RESID 92 (Q): CB 29.573 29.573 30.760 -1.187 RESID 92 (Q): H 8.075 8.075 7.561 0.514 RESID 93 (V): N 123.434 123.434 120.492 2.942 RESID 93 (V): C 175.667 175.667 175.547 0.120 RESID 93 (V): CA 62.914 62.914 62.329 0.585 RESID 93 (V): CB 32.629 32.629 32.400 0.229 RESID 93 (V): H 8.370 8.370 8.435 -0.065 RESID 94 (D): N 125.761 125.761 121.064 4.697 RESID 94 (D): C 175.704 175.704 175.521 0.183 RESID 94 (D): CA 53.743 53.743 55.015 -1.272 RESID 94 (D): CB 40.771 40.771 39.728 1.043 RESID 94 (D): H 8.550 8.550 8.160 0.390 RESID 95 (V): N 125.064 125.064 122.061 3.003 RESID 95 (V): C 176.465 176.465 176.920 -0.455 RESID 95 (V): CA 65.487 65.487 63.657 1.830 RESID 95 (V): CB 31.773 31.773 31.825 -0.052 RESID 95 (V): H 8.300 8.300 7.520 0.780 RESID 96 (E): N 120.880 120.880 121.984 -1.104 RESID 96 (E): C 177.523 177.523 177.775 -0.252 RESID 96 (E): CA 59.157 59.157 58.625 0.532 RESID 96 (E): CB 28.575 28.575 29.459 -0.884 RESID 96 (E): H 8.297 8.297 8.637 -0.340 RESID 97 (K): N 121.943 121.943 117.933 4.010 RESID 97 (K): C 179.434 179.434 178.289 1.145 RESID 97 (K): CA 59.186 59.186 58.083 1.103 RESID 97 (K): CB 32.036 32.036 32.146 -0.110 RESID 97 (K): H 7.979 7.979 8.118 -0.139 RESID 98 (W): N 121.420 121.420 123.253 -1.833 RESID 98 (W): C 178.673 178.673 177.947 0.726 RESID 98 (W): CA 60.176 60.176 59.678 0.498 RESID 98 (W): CB 29.340 29.340 29.452 -0.112 RESID 98 (W): H 8.202 8.202 8.329 -0.127 RESID 99 (K): N 118.236 118.236 118.298 -0.062 RESID 99 (K): C 177.374 177.374 178.723 -1.349 RESID 99 (K): CA 59.812 59.812 59.705 0.108 RESID 99 (K): CB 32.042 32.042 31.845 0.198 RESID 99 (K): H 8.346 8.346 8.531 -0.185 RESID 100 (F): N 120.365 120.365 120.188 0.177 RESID 100 (F): C 179.193 179.193 177.200 1.993 RESID 100 (F): CA 60.902 60.902 61.616 -0.714 RESID 100 (F): CB 38.875 38.875 39.222 -0.347 RESID 100 (F): H 7.916 7.916 7.726 0.190 RESID 101 (M): N 121.837 121.837 120.973 0.864 RESID 101 (M): C 178.172 178.172 177.941 0.231 RESID 101 (M): CA 58.625 58.625 57.341 1.284 RESID 101 (M): CB 32.081 32.081 32.179 -0.098 RESID 101 (M): H 8.393 8.393 8.242 0.151 RESID 102 (M): N 119.901 119.901 118.358 1.543 RESID 102 (M): C 178.655 178.655 177.530 1.125 RESID 102 (M): CA 57.867 57.867 59.363 -1.496 RESID 102 (M): CB 32.414 32.414 32.206 0.207 RESID 102 (M): H 8.174 8.174 8.261 -0.087 RESID 103 (K): N 120.555 120.555 119.567 0.988 RESID 103 (K): C 177.857 177.857 178.874 -1.017 RESID 103 (K): CA 58.592 58.592 59.752 -1.160 RESID 103 (K): CB 31.816 31.816 32.272 -0.456 RESID 103 (K): H 7.899 7.899 7.912 -0.013 RESID 104 (T): N 115.450 115.450 115.671 -0.221 RESID 104 (T): C 179.267 179.267 176.202 3.065 RESID 104 (T): CA 64.914 64.914 65.977 -1.063 RESID 104 (T): CB 69.103 69.103 68.638 0.465 RESID 104 (T): H 7.895 7.895 7.991 -0.096 RESID 105 (A): N 124.862 124.862 123.548 1.314 RESID 105 (A): C 176.057 176.057 179.361 -3.304 RESID 105 (A): CA 54.106 54.106 54.988 -0.882 RESID 105 (A): CB 18.493 18.493 18.328 0.165 RESID 105 (A): H 7.896 7.896 7.782 0.114 RESID 106 (Q): N 117.285 117.285 116.988 0.297 RESID 106 (Q): C 178.655 178.655 177.653 1.002 RESID 106 (Q): CA 56.913 56.913 57.843 -0.930 RESID 106 (Q): CB 29.148 29.148 28.731 0.417 RESID 106 (Q): H 7.944 7.944 8.142 -0.198 RESID 107 (G): N 107.494 107.494 108.893 -1.399 RESID 107 (G): C 177.597 177.597 175.065 2.532 RESID 107 (G): CA 45.975 45.975 44.961 1.014 RESID 107 (G): H 7.852 7.852 7.863 -0.011 RESID 108 (G): N 109.642 109.642 110.586 -0.944 RESID 108 (G): C 174.740 174.740 174.348 0.392 RESID 108 (G): CA 45.151 45.151 45.375 -0.224 RESID 108 (G): H 8.313 8.313 8.077 0.236 RESID 109 (G): N 108.058 108.058 108.404 -0.346 RESID 109 (G): C 174.313 174.313 173.341 0.972 RESID 109 (G): CA 44.659 44.659 44.667 -0.008 RESID 109 (G): H 8.059 8.059 8.337 -0.278 RESID 110 (H): N 118.432 118.432 117.634 0.798 RESID 110 (H): C 173.348 173.348 175.173 -1.825 RESID 110 (H): CA 55.590 55.590 55.474 0.116 RESID 110 (H): CB 28.502 28.502 31.191 -2.689 RESID 110 (H): H 8.261 8.261 8.050 0.211 RESID 111 (R): N 122.052 122.052 116.192 5.860 RESID 111 (R): C 174.908 174.908 174.955 -0.047 RESID 111 (R): CA 55.233 55.233 55.314 -0.081 RESID 111 (R): CB 31.125 31.125 32.935 -1.810 RESID 111 (R): H 8.597 8.597 8.809 -0.212 RESID 112 (T): N 120.248 120.248 117.505 2.743 RESID 112 (T): C 176.447 176.447 174.422 2.025 RESID 112 (T): CA 63.723 63.723 63.110 0.613 RESID 112 (T): CB 68.984 68.984 69.321 -0.337 RESID 112 (T): H 8.577 8.577 8.429 0.148 RESID 113 (L): N 130.382 130.382 126.588 3.794 RESID 113 (L): C 174.294 174.294 175.459 -1.165 RESID 113 (L): CA 56.791 56.791 54.611 2.180 RESID 113 (L): CB 41.705 41.705 42.640 -0.935 RESID 113 (L): H 8.515 8.515 8.881 -0.366 RESID 114 (L): N 118.829 118.829 121.950 -3.121 RESID 114 (L): C 175.278 175.278 176.673 -1.395 RESID 114 (L): CA 51.667 51.667 52.583 -0.916 RESID 114 (L): CB 42.454 42.454 44.466 -2.012 RESID 114 (L): H 6.454 6.454 7.988 -1.534 RESID 115 (Y): N 119.059 119.059 121.278 -2.219 RESID 115 (Y): C 177.152 177.152 177.314 -0.162 RESID 115 (Y): CA 62.452 62.452 60.581 1.871 RESID 115 (Y): CB 38.058 38.058 37.944 0.114 RESID 115 (Y): H 8.797 8.797 8.711 0.086 RESID 116 (G): N 115.795 115.795 113.306 2.489 RESID 116 (G): C 178.061 178.061 173.893 4.168 RESID 116 (G): CA 45.100 45.100 45.071 0.029 RESID 116 (G): H 9.672 9.672 9.114 0.558 RESID 117 (H): N 122.193 122.193 121.573 0.620 RESID 117 (H): C 175.463 175.463 173.813 1.650 RESID 117 (H): CA 56.119 56.119 55.602 0.517 RESID 117 (H): CB 32.293 32.293 30.355 1.938 RESID 117 (H): H 8.113 8.113 7.822 0.291 RESID 118 (A): N 120.893 120.893 126.696 -5.803 RESID 118 (A): C 173.775 173.775 176.130 -2.355 RESID 118 (A): CA 50.378 50.378 51.428 -1.050 RESID 118 (A): CB 21.646 21.646 19.649 1.997 RESID 118 (A): H 9.458 9.458 8.882 0.576 RESID 120 (L): N 119.631 119.631 124.222 -4.591 RESID 120 (L): C 173.367 173.367 174.745 -1.378 RESID 120 (L): CA 56.217 56.217 52.865 3.352 RESID 120 (L): CB 39.519 39.519 43.906 -4.387 RESID 120 (L): H 8.746 8.746 8.267 0.479 RESID 121 (L): N 118.900 118.900 127.071 -8.171 RESID 121 (L): C 171.400 171.400 175.744 -4.344 RESID 121 (L): CA 52.852 52.852 53.693 -0.841 RESID 121 (L): CB 43.452 43.452 42.704 0.748 RESID 121 (L): H 8.590 8.590 8.638 -0.048 RESID 122 (R): N 123.588 123.588 125.000 -1.412 RESID 122 (R): C 176.465 176.465 175.523 0.942 RESID 122 (R): CA 54.403 54.403 53.997 0.406 RESID 122 (R): CB 32.897 32.897 31.633 1.264 RESID 122 (R): H 9.077 9.077 8.841 0.236 RESID 123 (H): N 131.440 131.440 127.725 3.715 RESID 123 (H): C 175.704 175.704 175.557 0.147 RESID 123 (H): CA 56.637 56.637 56.768 -0.131 RESID 123 (H): CB 31.261 31.261 30.118 1.143 RESID 123 (H): H 9.622 9.622 8.487 1.135 RESID 124 (S): N 127.024 127.024 125.300 1.724 RESID 124 (S): C 175.686 175.686 175.593 0.093 RESID 124 (S): CA 62.010 62.010 62.352 -0.343 RESID 124 (S): CB 62.912 62.912 62.960 -0.048 RESID 124 (S): H 7.840 7.840 7.899 -0.059 RESID 125 (Y): N 119.708 119.708 120.057 -0.349 RESID 125 (Y): C 180.696 180.696 176.650 4.046 RESID 125 (Y): CA 60.903 60.903 60.778 0.125 RESID 125 (Y): CB 38.744 38.744 38.566 0.177 RESID 125 (Y): H 8.746 8.746 7.408 1.338 RESID 126 (S): N 110.333 110.333 113.268 -2.935 RESID 126 (S): C 176.543 176.543 176.143 0.400 RESID 126 (S): CA 59.366 59.366 59.805 -0.439 RESID 126 (S): CB 65.282 65.282 64.474 0.808 RESID 126 (S): H 7.004 7.004 8.068 -1.064 RESID 127 (G): N 113.322 113.322 110.578 2.744 RESID 127 (G): C 176.428 176.428 174.272 2.156 RESID 127 (G): CA 46.064 46.064 45.032 1.032 RESID 127 (G): H 8.181 8.181 8.435 -0.254 RESID 128 (M): N 118.598 118.598 119.402 -0.804 RESID 128 (M): C 173.200 173.200 174.996 -1.796 RESID 128 (M): CA 55.429 55.429 56.434 -1.005 RESID 128 (M): CB 35.988 35.988 34.195 1.793 RESID 128 (M): H 7.551 7.551 7.554 -0.003 RESID 129 (Y): N 116.715 116.715 114.485 2.230 RESID 129 (Y): C 172.884 172.884 175.872 -2.988 RESID 129 (Y): CA 58.658 58.658 57.111 1.547 RESID 129 (Y): CB 40.914 40.914 41.156 -0.242 RESID 129 (Y): H 8.923 8.923 8.444 0.479 RESID 130 (L): N 123.061 123.061 125.244 -2.183 RESID 130 (L): C 176.677 176.677 176.518 0.159 RESID 130 (L): CA 56.311 56.311 56.377 -0.066 RESID 130 (L): CB 42.909 42.909 42.235 0.674 RESID 130 (L): H 8.236 8.236 9.013 -0.777 RESID 131 (C): N 126.618 126.618 127.394 -0.776 RESID 131 (C): C 177.616 177.616 173.081 4.535 RESID 131 (C): CA 57.028 57.028 56.944 0.084 RESID 131 (C): CB 32.339 32.339 30.786 1.553 RESID 131 (C): H 9.516 9.516 9.450 0.066 RESID 132 (C): N 124.860 124.860 127.367 -2.507 RESID 132 (C): C 172.309 172.309 174.068 -1.759 RESID 132 (C): CA 59.436 59.436 57.448 1.988 RESID 132 (C): CB 27.383 27.383 26.045 1.338 RESID 132 (C): H 8.142 8.142 8.281 -0.139 RESID 133 (L): N 131.382 131.382 126.934 4.448 RESID 133 (L): C 174.035 174.035 177.493 -3.458 RESID 133 (L): CA 54.799 54.799 55.233 -0.434 RESID 133 (L): CB 41.109 41.109 42.681 -1.572 RESID 133 (L): H 9.008 9.008 8.367 0.641 RESID 134 (S): N 112.103 112.103 113.628 -1.525 RESID 134 (S): C 175.519 175.519 174.431 1.088 RESID 134 (S): CA 58.320 58.320 58.945 -0.625 RESID 134 (S): CB 63.979 63.979 62.897 1.082 RESID 134 (S): H 8.229 8.229 8.572 -0.343 RESID 135 (T): N 111.693 111.693 113.293 -1.600 RESID 135 (T): C 174.535 174.535 175.217 -0.682 RESID 135 (T): CA 60.703 60.703 61.146 -0.443 RESID 135 (T): CB 70.624 70.624 70.427 0.198 RESID 135 (T): H 7.292 7.292 7.488 -0.196 RESID 136 (S): N 117.260 117.260 122.413 -5.153 RESID 136 (S): C 173.478 173.478 174.866 -1.388 RESID 136 (S): CA 57.537 57.537 61.151 -3.614 RESID 136 (S): CB 64.593 64.593 63.720 0.873 RESID 136 (S): H 8.544 8.544 9.094 -0.550 RESID 137 (R): N 124.804 124.804 118.318 6.486 RESID 137 (R): C 175.000 175.000 174.917 0.083 RESID 137 (R): CA 56.922 56.922 56.662 0.260 RESID 137 (R): CB 30.733 30.733 30.937 -0.204 RESID 137 (R): H 9.231 9.231 8.313 0.918 RESID 138 (S): N 126.225 126.225 113.525 12.700 RESID 138 (S): C 175.871 175.871 173.952 1.919 RESID 138 (S): CA 61.891 61.891 58.763 3.128 RESID 138 (S): CB 62.730 62.730 64.704 -1.974 RESID 138 (S): H 7.891 7.891 8.403 -0.512 RESID 140 (T): N 114.799 114.799 115.830 -1.031 RESID 140 (T): C 173.756 173.756 174.127 -0.371 RESID 140 (T): CA 62.895 62.895 62.767 0.128 RESID 140 (T): CB 69.332 69.332 68.950 0.383 RESID 140 (T): H 8.168 8.168 8.386 -0.218 RESID 141 (D): N 121.772 121.772 120.822 0.950 RESID 141 (D): C 174.795 174.795 175.739 -0.944 RESID 141 (D): CA 54.001 54.001 54.608 -0.607 RESID 141 (D): CB 40.914 40.914 41.477 -0.563 RESID 141 (D): H 8.049 8.049 7.964 0.085 RESID 142 (K): N 121.585 121.585 118.674 2.911 RESID 142 (K): C 176.274 176.274 176.605 -0.331 RESID 142 (K): CA 57.106 57.106 55.789 1.317 RESID 142 (K): CB 31.369 31.369 32.925 -1.556 RESID 142 (K): H 8.376 8.376 8.339 0.037 RESID 143 (L): N 119.604 119.604 121.416 -1.812 RESID 143 (L): C 176.798 176.798 176.926 -0.128 RESID 143 (L): CA 55.261 55.261 57.145 -1.885 RESID 143 (L): CB 41.487 41.487 41.260 0.227 RESID 143 (L): H 8.262 8.262 7.820 0.442 RESID 144 (A): N 123.881 123.881 116.391 7.490 RESID 144 (A): C 176.410 176.410 176.717 -0.307 RESID 144 (A): CA 51.335 51.335 50.627 0.708 RESID 144 (A): CB 20.924 20.924 21.007 -0.083 RESID 144 (A): H 7.614 7.614 7.641 -0.027 RESID 145 (F): N 120.083 120.083 118.246 1.837 RESID 145 (F): C 176.948 176.948 175.680 1.268 RESID 145 (F): CA 55.872 55.872 56.797 -0.925 RESID 145 (F): CB 42.468 42.468 41.194 1.274 RESID 145 (F): H 8.647 8.647 8.702 -0.055 RESID 146 (D): N 119.893 119.893 120.148 -0.255 RESID 146 (D): C 175.519 175.519 174.388 1.131 RESID 146 (D): CA 54.679 54.679 54.506 0.173 RESID 146 (D): CB 42.169 42.169 43.060 -0.891 RESID 146 (D): H 8.692 8.692 8.974 -0.282 RESID 147 (V): N 118.800 118.800 122.031 -3.231 RESID 147 (V): C 174.053 174.053 175.572 -1.519 RESID 147 (V): CA 60.671 60.671 61.360 -0.689 RESID 147 (V): CB 35.326 35.326 33.033 2.293 RESID 147 (V): H 8.224 8.224 8.552 -0.328 RESID 148 (G): N 113.226 113.226 114.624 -1.398 RESID 148 (G): C 175.141 175.141 172.221 2.920 RESID 148 (G): CA 45.384 45.384 43.787 1.597 RESID 148 (G): H 8.594 8.594 8.768 -0.174 RESID 149 (L): N 120.880 120.880 119.485 1.395 RESID 149 (L): C 170.973 170.973 175.209 -4.236 RESID 149 (L): CA 53.299 53.299 53.672 -0.373 RESID 149 (L): CB 43.938 43.938 45.524 -1.586 RESID 149 (L): H 8.303 8.303 8.062 0.241 RESID 150 (Q): N 118.978 118.978 119.914 -0.936 RESID 150 (Q): C 177.133 177.133 175.724 1.409 RESID 150 (Q): CA 54.723 54.723 55.062 -0.339 RESID 150 (Q): CB 32.690 32.690 32.352 0.338 RESID 150 (Q): H 9.115 9.115 8.626 0.489 RESID 151 (E): N 121.344 121.344 125.188 -3.844 RESID 151 (E): C 175.333 175.333 176.074 -0.741 RESID 151 (E): CA 59.140 59.140 58.629 0.511 RESID 151 (E): CB 30.735 30.735 29.708 1.027 RESID 151 (E): H 9.142 9.142 8.828 0.314 RESID 152 (D): N 117.494 117.494 117.680 -0.186 RESID 152 (D): C 176.391 176.391 175.823 0.568 RESID 152 (D): CA 54.139 54.139 54.562 -0.423 RESID 152 (D): CB 41.920 41.920 41.123 0.797 RESID 152 (D): H 8.023 8.023 8.074 -0.051 RESID 153 (T): N 111.969 111.969 107.492 4.477 RESID 153 (T): C 175.964 175.964 174.605 1.359 RESID 153 (T): CA 61.894 61.894 61.496 0.398 RESID 153 (T): CB 68.903 68.903 68.829 0.074 RESID 153 (T): H 7.985 7.985 8.068 -0.083 RESID 154 (T): N 113.978 113.978 114.834 -0.856 RESID 154 (T): C 175.000 175.000 174.875 0.125 RESID 154 (T): CA 62.359 62.359 62.873 -0.514 RESID 154 (T): CB 69.210 69.210 68.454 0.756 RESID 154 (T): H 7.790 7.790 7.701 0.089 RESID 155 (G): N 108.411 108.411 114.405 -5.994 RESID 155 (G): C 174.702 174.702 172.428 2.274 RESID 155 (G): CA 44.737 44.737 44.797 -0.061 RESID 155 (G): H 7.639 7.639 7.929 -0.290 RESID 156 (E): N 118.666 118.666 120.338 -1.672 RESID 156 (E): C 173.571 173.571 177.756 -4.185 RESID 156 (E): CA 59.352 59.352 57.001 2.351 RESID 156 (E): CB 31.248 31.248 30.062 1.186 RESID 156 (E): H 8.606 8.606 8.726 -0.120 RESID 157 (A): N 118.664 118.664 123.425 -4.761 RESID 157 (A): C 177.727 177.727 178.294 -0.567 RESID 157 (A): CA 55.063 55.063 54.822 0.242 RESID 157 (A): CB 18.856 18.856 18.553 0.303 RESID 157 (A): H 8.159 8.159 8.533 -0.374 RESID 158 (C): N 114.681 114.681 112.528 2.153 RESID 158 (C): C 179.972 179.972 173.698 6.274 RESID 158 (C): CA 57.585 57.585 56.518 1.067 RESID 158 (C): CB 27.977 27.977 27.273 0.704 RESID 158 (C): H 7.973 7.973 8.069 -0.096 RESID 165 (A): N 122.416 122.416 128.253 -5.837 RESID 165 (A): C 176.743 176.743 177.626 -0.883 RESID 165 (A): CA 52.390 52.390 53.970 -1.580 RESID 165 (A): CB 20.486 20.486 19.222 1.264 RESID 165 (A): H 8.190 8.190 8.666 -0.476 RESID 166 (S): N 111.681 111.681 112.679 -0.998 RESID 166 (S): C 176.876 176.876 174.342 2.534 RESID 166 (S): CA 56.863 56.863 56.829 0.034 RESID 166 (S): CB 65.738 65.738 65.085 0.653 RESID 166 (S): H 7.690 7.690 7.542 0.148 RESID 167 (K): N 121.655 121.655 118.844 2.811 RESID 167 (K): C 175.241 175.241 177.534 -2.293 RESID 167 (K): CA 55.297 55.297 56.475 -1.178 RESID 167 (K): CB 31.364 31.364 32.438 -1.074 RESID 167 (K): H 8.230 8.230 8.456 -0.226 RESID 168 (Q): N 117.832 117.832 117.149 0.683 RESID 168 (Q): C 176.836 176.836 176.792 0.044 RESID 168 (Q): CA 57.366 57.366 56.722 0.644 RESID 168 (Q): CB 28.979 28.979 28.926 0.053 RESID 168 (Q): H 8.134 8.134 7.672 0.462 RESID 169 (R): N 117.052 117.052 119.869 -2.817 RESID 169 (R): C 175.946 175.946 175.192 0.754 RESID 169 (R): CA 52.885 52.885 54.637 -1.752 RESID 169 (R): CB 32.795 32.795 30.833 1.962 RESID 169 (R): H 7.209 7.209 7.827 -0.618 RESID 170 (S): N 114.335 114.335 114.290 0.045 RESID 170 (S): C 174.387 174.387 173.383 1.004 RESID 170 (S): CA 56.976 56.976 56.043 0.933 RESID 170 (S): CB 66.348 66.348 65.608 0.740 RESID 170 (S): H 8.279 8.279 8.470 -0.191 RESID 171 (E): N 121.428 121.428 120.774 0.654 RESID 171 (E): C 173.293 173.293 177.047 -3.754 RESID 171 (E): CA 58.658 58.658 57.564 1.094 RESID 171 (E): CB 28.693 28.693 28.893 -0.200 RESID 171 (E): H 8.540 8.540 8.678 -0.138 RESID 172 (G): N 113.162 113.162 114.125 -0.963 RESID 172 (G): C 177.504 177.504 174.571 2.933 RESID 172 (G): CA 45.452 45.452 45.002 0.450 RESID 172 (G): H 8.676 8.676 9.076 -0.400 RESID 173 (E): N 119.545 119.545 121.389 -1.844 RESID 173 (E): C 173.311 173.311 176.114 -2.803 RESID 173 (E): CA 55.689 55.689 56.698 -1.009 RESID 173 (E): CB 31.204 31.204 30.756 0.448 RESID 173 (E): H 7.805 7.805 7.820 -0.015 RESID 174 (K): N 120.834 120.834 120.869 -0.035 RESID 174 (K): C 175.352 175.352 176.866 -1.514 RESID 174 (K): CA 57.207 57.207 57.009 0.198 RESID 174 (K): CB 34.185 34.185 32.809 1.376 RESID 174 (K): H 8.215 8.215 8.453 -0.238 RESID 175 (V): N 122.529 122.529 124.264 -1.735 RESID 175 (V): C 176.595 176.595 175.321 1.274 RESID 175 (V): CA 63.046 63.046 61.846 1.200 RESID 175 (V): CB 31.265 31.265 31.610 -0.345 RESID 175 (V): H 7.914 7.914 8.586 -0.672 RESID 176 (R): N 127.622 127.622 127.248 0.374 RESID 176 (R): C 175.742 175.742 176.978 -1.236 RESID 176 (R): CA 55.767 55.767 54.822 0.945 RESID 176 (R): CB 30.480 30.480 31.320 -0.841 RESID 176 (R): H 7.570 7.570 8.326 -0.756 RESID 177 (V): N 122.521 122.521 122.455 0.066 RESID 177 (V): C 177.523 177.523 177.060 0.463 RESID 177 (V): CA 65.322 65.322 64.545 0.777 RESID 177 (V): CB 31.431 31.431 31.285 0.146 RESID 177 (V): H 8.276 8.276 8.127 0.149 RESID 179 (D): N 122.577 122.577 123.685 -1.108 RESID 179 (D): C 174.554 174.554 175.852 -1.298 RESID 179 (D): CA 54.687 54.687 55.197 -0.510 RESID 179 (D): CB 40.417 40.417 41.086 -0.669 RESID 179 (D): H 7.848 7.848 7.909 -0.061 RESID 180 (D): N 121.916 121.916 124.151 -2.235 RESID 180 (D): C 174.610 174.610 175.924 -1.314 RESID 180 (D): CA 54.379 54.379 54.922 -0.543 RESID 180 (D): CB 42.178 42.178 40.888 1.290 RESID 180 (D): H 8.521 8.521 8.465 0.056 RESID 181 (L): N 121.499 121.499 123.695 -2.196 RESID 181 (L): C 175.166 175.166 176.726 -1.560 RESID 181 (L): CA 54.379 54.379 53.713 0.666 RESID 181 (L): CB 45.395 45.395 44.414 0.981 RESID 181 (L): H 9.782 9.782 9.070 0.712 RESID 185 (S): N 122.939 122.939 122.176 0.763 RESID 185 (S): C 175.871 175.871 175.302 0.569 RESID 185 (S): CA 57.514 57.514 58.417 -0.903 RESID 185 (S): CB 62.772 62.772 63.602 -0.830 RESID 185 (S): H 9.183 9.183 8.913 0.270 RESID 186 (V): N 131.799 131.799 128.126 3.673 RESID 186 (V): C 177.226 177.226 177.255 -0.029 RESID 186 (V): CA 65.883 65.883 65.299 0.585 RESID 186 (V): CB 31.190 31.190 31.345 -0.155 RESID 186 (V): H 8.285 8.285 8.423 -0.138 RESID 187 (S): N 110.228 110.228 112.484 -2.256 RESID 187 (S): C 177.077 177.077 175.364 1.713 RESID 187 (S): CA 60.200 60.200 60.294 -0.094 RESID 187 (S): CB 62.264 62.264 63.355 -1.091 RESID 187 (S): H 7.000 7.000 7.941 -0.941 RESID 188 (S): N 115.022 115.022 114.125 0.897 RESID 188 (S): C 176.632 176.632 173.728 2.904 RESID 188 (S): CA 58.889 58.889 58.036 0.853 RESID 188 (S): CB 66.818 66.818 65.117 1.701 RESID 188 (S): H 7.886 7.886 7.554 0.332 RESID 189 (E): N 118.477 118.477 119.071 -0.594 RESID 189 (E): C 175.000 175.000 174.369 0.631 RESID 189 (E): CA 58.562 58.562 57.893 0.669 RESID 189 (E): CB 27.420 27.420 27.603 -0.183 RESID 189 (E): H 7.929 7.929 8.197 -0.268 RESID 190 (R): N 116.828 116.828 116.928 -0.100 RESID 190 (R): C 173.868 173.868 175.929 -2.061 RESID 190 (R): CA 54.238 54.238 54.546 -0.308 RESID 190 (R): CB 32.141 32.141 33.016 -0.875 RESID 190 (R): H 6.723 6.723 7.278 -0.555 RESID 191 (Y): N 118.733 118.733 121.255 -2.522 RESID 191 (Y): C 174.368 174.368 177.305 -2.937 RESID 191 (Y): CA 57.405 57.405 58.642 -1.237 RESID 191 (Y): CB 39.444 39.444 39.483 -0.039 RESID 191 (Y): H 8.912 8.912 9.012 -0.100 RESID 192 (L): N 123.460 123.460 124.616 -1.156 RESID 192 (L): C 176.753 176.753 176.080 0.673 RESID 192 (L): CA 57.061 57.061 54.164 2.897 RESID 192 (L): CB 41.351 41.351 40.587 0.763 RESID 192 (L): H 8.836 8.836 8.873 -0.037 RESID 193 (H): N 134.195 134.195 125.354 8.841 RESID 193 (H): C 178.766 178.766 174.426 4.340 RESID 193 (H): CA 56.349 56.349 56.004 0.345 RESID 193 (H): CB 31.613 31.613 31.786 -0.173 RESID 193 (H): H 10.227 10.227 8.873 1.354 RESID 194 (L): N 128.500 128.500 127.676 0.824 RESID 194 (L): C 170.268 170.268 175.034 -4.766 RESID 194 (L): CA 54.139 54.139 53.884 0.255 RESID 194 (L): CB 44.036 44.036 43.038 0.998 RESID 194 (L): H 7.784 7.784 7.767 0.017 RESID 195 (S): N 122.195 122.195 121.979 0.216 RESID 195 (S): C 174.740 174.740 173.342 1.398 RESID 195 (S): CA 56.814 56.814 56.386 0.428 RESID 195 (S): CB 66.260 66.260 65.905 0.355 RESID 195 (S): H 9.042 9.042 8.856 0.186 RESID 196 (Y): N 124.809 124.809 129.174 -4.365 RESID 196 (Y): C 172.439 172.439 175.050 -2.611 RESID 196 (Y): CA 57.019 57.019 56.688 0.331 RESID 196 (Y): CB 39.817 39.817 38.733 1.084 RESID 196 (Y): H 8.657 8.657 8.792 -0.135 RESID 197 (G): N 114.111 114.111 113.787 0.324 RESID 197 (G): C 176.113 176.113 174.608 1.505 RESID 197 (G): CA 45.492 45.492 44.431 1.061 RESID 197 (G): H 8.030 8.030 8.347 -0.317 RESID 200 (S): N 113.158 113.158 116.200 -3.042 RESID 200 (S): C 172.661 172.661 171.756 0.905 RESID 200 (S): CA 56.890 56.890 57.108 -0.218 RESID 200 (S): CB 65.522 65.522 65.582 -0.060 RESID 200 (S): H 6.893 6.893 7.371 -0.478 RESID 201 (W): N 122.521 122.521 120.230 2.291 RESID 201 (W): C 171.813 171.813 176.056 -4.243 RESID 201 (W): CA 56.990 56.990 56.276 0.714 RESID 201 (W): CB 31.501 31.501 31.527 -0.026 RESID 201 (W): H 8.243 8.243 8.217 0.026 RESID 202 (H): N 121.171 121.171 118.595 2.576 RESID 202 (H): C 173.805 173.805 173.671 0.134 RESID 202 (H): CA 55.169 55.169 54.624 0.545 RESID 202 (H): CB 32.254 32.254 34.493 -2.239 RESID 202 (H): H 9.383 9.383 9.382 0.001 RESID 203 (V): N 119.943 119.943 120.511 -0.568 RESID 203 (V): C 172.439 172.439 174.143 -1.704 RESID 203 (V): CA 58.683 58.683 59.743 -1.060 RESID 203 (V): CB 33.957 33.957 34.257 -0.300 RESID 203 (V): H 8.649 8.649 8.857 -0.208 RESID 204 (D): N 127.907 127.907 126.550 1.357 RESID 204 (D): C 173.162 173.162 173.682 -0.520 RESID 204 (D): CA 53.545 53.545 52.834 0.711 RESID 204 (D): CB 42.169 42.169 44.357 -2.188 RESID 204 (D): H 9.822 9.822 8.976 0.846 RESID 205 (A): N 121.047 121.047 121.104 -0.057 RESID 205 (A): C 172.754 172.754 176.221 -3.467 RESID 205 (A): CA 50.147 50.147 50.557 -0.410 RESID 205 (A): CB 19.642 19.642 19.539 0.103 RESID 205 (A): H 9.176 9.176 8.310 0.866 RESID 206 (A): N 127.318 127.318 126.278 1.040 RESID 206 (A): C 176.465 176.465 175.848 0.617 RESID 206 (A): CA 50.609 50.609 50.389 0.220 RESID 206 (A): CB 23.819 23.819 21.863 1.956 RESID 206 (A): H 9.088 9.088 8.038 1.050 RESID 207 (F): N 117.878 117.878 117.206 0.672 RESID 207 (F): C 176.576 176.576 175.727 0.849 RESID 207 (F): CA 59.714 59.714 58.652 1.062 RESID 207 (F): CB 38.239 38.239 38.874 -0.635 RESID 207 (F): H 8.953 8.953 8.499 0.454 RESID 208 (Q): N 117.531 117.531 117.119 0.412 RESID 208 (Q): C 175.166 175.166 175.366 -0.200 RESID 208 (Q): CA 55.096 55.096 54.085 1.011 RESID 208 (Q): CB 30.437 30.437 30.313 0.124 RESID 208 (Q): H 6.613 6.613 7.745 -1.132 RESID 209 (Q): N 117.318 117.318 122.774 -5.456 RESID 209 (Q): C 173.162 173.162 175.931 -2.769 RESID 209 (Q): CA 56.217 56.217 56.937 -0.720 RESID 209 (Q): CB 29.912 29.912 29.318 0.594 RESID 209 (Q): H 8.108 8.108 8.327 -0.219 RESID 210 (T): N 116.616 116.616 114.009 2.607 RESID 210 (T): C 176.150 176.150 172.762 3.388 RESID 210 (T): CA 62.848 62.848 61.775 1.073 RESID 210 (T): CB 73.244 73.244 69.998 3.246 RESID 210 (T): H 6.641 6.641 8.218 -1.577 RESID 211 (L): N 126.776 126.776 127.288 -0.512 RESID 211 (L): C 171.418 171.418 175.708 -4.290 RESID 211 (L): CA 55.012 55.012 54.747 0.265 RESID 211 (L): CB 41.627 41.627 42.274 -0.647 RESID 211 (L): H 8.418 8.418 8.496 -0.078 RESID 212 (W): N 124.678 124.678 124.330 0.348 RESID 212 (W): C 175.742 175.742 175.896 -0.154 RESID 212 (W): CA 56.052 56.052 55.605 0.447 RESID 212 (W): CB 31.169 31.169 33.081 -1.912 RESID 212 (W): H 9.462 9.462 9.140 0.322 RESID 213 (S): N 118.197 118.197 117.528 0.669 RESID 213 (S): C 175.575 175.575 173.737 1.838 RESID 213 (S): CA 57.141 57.141 56.767 0.374 RESID 213 (S): CB 64.800 64.800 63.721 1.079 RESID 213 (S): H 9.642 9.642 9.368 0.274 RESID 214 (V): N 125.581 125.581 129.833 -4.252 RESID 214 (V): C 174.183 174.183 174.803 -0.620 RESID 214 (V): CA 61.398 61.398 62.081 -0.684 RESID 214 (V): CB 32.502 32.502 31.599 0.903 RESID 214 (V): H 8.433 8.433 8.631 -0.198 RESID 215 (A): N 130.074 130.074 131.492 -1.418 RESID 215 (A): C 174.647 174.647 174.283 0.364 RESID 215 (A): CA 49.058 49.058 48.477 0.581 RESID 215 (A): CB 20.299 20.299 20.468 -0.169 RESID 215 (A): H 8.572 8.572 8.368 0.204 N HA C CA CB H RESID 14 (L): -0.966 ----- -0.331 0.114 2.011 -0.719 RESID 15 (R): -0.633 ----- -1.602 1.652 1.791 0.549 RESID 16 (T): -3.184 ----- 0.661 -0.162 -0.184 0.335 RESID 17 (D): -5.613 ----- 0.296 1.808 -0.570 0.497 RESID 18 (D): 0.552 ----- -0.136 1.109 -0.390 0.434 RESID 19 (E): -1.448 ----- -1.222 -1.442 0.317 -0.289 RESID 20 (V): -3.505 ----- 3.080 -0.019 0.499 0.657 RESID 21 (V): 0.325 ----- -0.379 0.333 -0.743 -0.305 RESID 22 (L): 0.522 ----- -1.172 1.448 0.262 1.248 RESID 23 (Q): -2.352 ----- 0.739 -0.744 0.246 0.382 RESID 24 (C): -1.746 ----- 1.365 -0.803 -0.036 -0.134 RESID 25 (T): -6.911 ----- -1.033 -1.056 1.458 -0.098 RESID 26 (A): -1.296 ----- -2.546 0.419 1.379 -0.079 RESID 27 (T): -2.183 ----- -0.576 0.824 -1.153 -0.162 RESID 28 (I): 1.414 ----- -0.790 -0.915 -0.880 -0.190 RESID 29 (H): 1.784 ----- 1.078 0.032 -0.230 0.673 RESID 31 (E): 1.588 ----- 1.077 0.065 -0.730 0.305 RESID 32 (Q): -3.874 ----- 0.261 0.094 -1.641 -0.056 RESID 33 (Q): 3.467 ----- 2.039 0.413 -0.437 0.182 RESID 34 (K): 3.802 ----- -1.102 0.554 -2.649 0.030 RESID 35 (L): 3.148 ----- -0.029 0.373 -1.088 0.356 RESID 36 (C): -3.351 ----- 1.461 0.470 0.694 0.302 RESID 37 (L): -0.415 ----- -0.892 0.771 0.461 -0.124 RESID 38 (A): -1.300 ----- -0.605 1.198 1.851 0.264 RESID 39 (A): -2.967 ----- -0.040 -0.150 -0.510 -0.828 RESID 40 (E): 1.217 ----- -0.057 1.157 -0.417 -0.158 RESID 41 (G): 0.163 ----- 3.050 0.221 ----- -0.533 RESID 43 (G): -0.790 ----- 1.598 -0.107 ----- -0.213 RESID 44 (N): -5.659 ----- -1.546 1.104 0.210 -0.657 RESID 45 (R): 2.688 ----- -0.091 -1.038 3.924 0.357 RESID 46 (L): 5.766 ----- -0.569 0.598 -0.444 1.098 RESID 47 (C): -1.281 ----- 1.634 -3.149 4.391 0.492 RESID 48 (F): -4.449 ----- -2.687 1.575 3.125 0.153 RESID 49 (L): 3.243 ----- 0.097 -0.501 -2.751 0.260 RESID 50 (E): 1.163 ----- 2.149 2.519 -2.990 0.185 RESID 51 (S): -2.776 ----- 1.812 0.578 0.049 -0.437 RESID 52 (T): 0.753 ----- -1.144 1.658 -0.473 -0.022 RESID 65 (C): -2.539 ----- 2.786 1.647 3.388 -0.203 RESID 66 (T): -5.642 ----- 6.962 -0.711 0.248 -0.342 RESID 67 (F): 0.955 ----- 0.465 -0.650 -0.932 0.227 RESID 68 (V): 2.255 ----- -1.876 0.228 0.465 1.294 RESID 69 (L): -1.688 ----- -0.963 -1.334 0.313 -0.490 RESID 70 (E): 8.223 ----- -1.941 0.596 1.396 0.293 RESID 71 (Q): -6.743 ----- 1.217 -0.439 -0.008 -0.343 RESID 72 (S): -0.342 ----- 0.713 -0.194 0.328 -0.294 RESID 73 (L): 4.214 ----- -2.245 0.306 1.065 0.740 RESID 74 (S): 1.324 ----- 1.690 0.206 0.449 0.208 RESID 75 (V): -1.527 ----- -2.917 -0.265 -0.398 0.459 RESID 76 (R): -0.130 ----- 0.483 -0.272 -0.369 0.179 RESID 77 (A): 1.033 ----- -1.084 0.194 -0.099 0.160 RESID 78 (L): 0.858 ----- 2.258 0.658 -0.744 0.041 RESID 79 (Q): -0.495 ----- -0.471 -0.066 -1.101 0.172 RESID 80 (E): -0.393 ----- 0.890 0.120 -0.311 0.081 RESID 81 (M): 2.227 ----- -0.401 0.404 -0.341 -0.134 RESID 82 (L): 1.463 ----- 0.782 0.666 -0.826 0.571 RESID 83 (A): -0.400 ----- 0.314 -0.614 -0.230 -0.393 RESID 84 (N): 2.090 ----- 2.908 -0.896 0.579 -0.271 RESID 85 (T): 2.855 ----- 0.012 -0.580 1.098 0.390 RESID 86 (V): 1.794 ----- -1.753 -1.054 0.401 0.548 RESID 87 (E): 4.487 ----- 1.192 1.357 -1.114 0.776 RESID 88 (K): -2.538 ----- 1.228 -0.009 -0.203 -0.082 RESID 89 (S): -0.607 ----- 1.916 0.071 0.253 -0.458 RESID 90 (E): 0.495 ----- -2.221 0.246 -0.371 0.324 RESID 91 (G): 0.447 ----- 3.172 0.076 ----- -0.031 RESID 92 (Q): 2.205 ----- -0.105 0.594 -1.187 0.514 RESID 93 (V): 2.942 ----- 0.120 0.585 0.229 -0.065 RESID 94 (D): 4.697 ----- 0.183 -1.272 1.043 0.390 RESID 95 (V): 3.003 ----- -0.455 1.830 -0.052 0.780 RESID 96 (E): -1.104 ----- -0.252 0.532 -0.884 -0.340 RESID 97 (K): 4.010 ----- 1.145 1.103 -0.110 -0.139 RESID 98 (W): -1.833 ----- 0.726 0.498 -0.112 -0.127 RESID 99 (K): -0.062 ----- -1.349 0.108 0.198 -0.185 RESID 100 (F): 0.177 ----- 1.993 -0.714 -0.347 0.190 RESID 101 (M): 0.864 ----- 0.231 1.284 -0.098 0.151 RESID 102 (M): 1.543 ----- 1.125 -1.496 0.207 -0.087 RESID 103 (K): 0.988 ----- -1.017 -1.160 -0.456 -0.013 RESID 104 (T): -0.221 ----- 3.065 -1.063 0.465 -0.096 RESID 105 (A): 1.314 ----- -3.304 -0.882 0.165 0.114 RESID 106 (Q): 0.297 ----- 1.002 -0.930 0.417 -0.198 RESID 107 (G): -1.399 ----- 2.532 1.014 ----- -0.011 RESID 108 (G): -0.944 ----- 0.392 -0.224 ----- 0.236 RESID 109 (G): -0.346 ----- 0.972 -0.008 ----- -0.278 RESID 110 (H): 0.798 ----- -1.825 0.116 -2.689 0.211 RESID 111 (R): 5.860 ----- -0.047 -0.081 -1.810 -0.212 RESID 112 (T): 2.743 ----- 2.025 0.613 -0.337 0.148 RESID 113 (L): 3.794 ----- -1.165 2.180 -0.935 -0.366 RESID 114 (L): -3.121 ----- -1.395 -0.916 -2.012 -1.534 RESID 115 (Y): -2.219 ----- -0.162 1.871 0.114 0.086 RESID 116 (G): 2.489 ----- 4.168 0.029 ----- 0.558 RESID 117 (H): 0.620 ----- 1.650 0.517 1.938 0.291 RESID 118 (A): -5.803 ----- -2.355 -1.050 1.997 0.576 RESID 120 (L): -4.591 ----- -1.378 3.352 -4.387 0.479 RESID 121 (L): -8.171 ----- -4.344 -0.841 0.748 -0.048 RESID 122 (R): -1.412 ----- 0.942 0.406 1.264 0.236 RESID 123 (H): 3.715 ----- 0.147 -0.131 1.143 1.135 RESID 124 (S): 1.724 ----- 0.093 -0.343 -0.048 -0.059 RESID 125 (Y): -0.349 ----- 4.046 0.125 0.177 1.338 RESID 126 (S): -2.935 ----- 0.400 -0.439 0.808 -1.064 RESID 127 (G): 2.744 ----- 2.156 1.032 ----- -0.254 RESID 128 (M): -0.804 ----- -1.796 -1.005 1.793 -0.003 RESID 129 (Y): 2.230 ----- -2.988 1.547 -0.242 0.479 RESID 130 (L): -2.183 ----- 0.159 -0.066 0.674 -0.777 RESID 131 (C): -0.776 ----- 4.535 0.084 1.553 0.066 RESID 132 (C): -2.507 ----- -1.759 1.988 1.338 -0.139 RESID 133 (L): 4.448 ----- -3.458 -0.434 -1.572 0.641 RESID 134 (S): -1.525 ----- 1.088 -0.625 1.082 -0.343 RESID 135 (T): -1.600 ----- -0.682 -0.443 0.198 -0.196 RESID 136 (S): -5.153 ----- -1.388 -3.614 0.873 -0.550 RESID 137 (R): 6.486 ----- 0.083 0.260 -0.204 0.918 RESID 138 (S): 12.700 ----- 1.919 3.128 -1.974 -0.512 RESID 140 (T): -1.031 ----- -0.371 0.128 0.383 -0.218 RESID 141 (D): 0.950 ----- -0.944 -0.607 -0.563 0.085 RESID 142 (K): 2.911 ----- -0.331 1.317 -1.556 0.037 RESID 143 (L): -1.812 ----- -0.128 -1.885 0.227 0.442 RESID 144 (A): 7.490 ----- -0.307 0.708 -0.083 -0.027 RESID 145 (F): 1.837 ----- 1.268 -0.925 1.274 -0.055 RESID 146 (D): -0.255 ----- 1.131 0.173 -0.891 -0.282 RESID 147 (V): -3.231 ----- -1.519 -0.689 2.293 -0.328 RESID 148 (G): -1.398 ----- 2.920 1.597 ----- -0.174 RESID 149 (L): 1.395 ----- -4.236 -0.373 -1.586 0.241 RESID 150 (Q): -0.936 ----- 1.409 -0.339 0.338 0.489 RESID 151 (E): -3.844 ----- -0.741 0.511 1.027 0.314 RESID 152 (D): -0.186 ----- 0.568 -0.423 0.797 -0.051 RESID 153 (T): 4.477 ----- 1.359 0.398 0.074 -0.083 RESID 154 (T): -0.856 ----- 0.125 -0.514 0.756 0.089 RESID 155 (G): -5.994 ----- 2.274 -0.061 ----- -0.290 RESID 156 (E): -1.672 ----- -4.185 2.351 1.186 -0.120 RESID 157 (A): -4.761 ----- -0.567 0.242 0.303 -0.374 RESID 158 (C): 2.153 ----- 6.274 1.067 0.704 -0.096 RESID 165 (A): -5.837 ----- -0.883 -1.580 1.264 -0.476 RESID 166 (S): -0.998 ----- 2.534 0.034 0.653 0.148 RESID 167 (K): 2.811 ----- -2.293 -1.178 -1.074 -0.226 RESID 168 (Q): 0.683 ----- 0.044 0.644 0.053 0.462 RESID 169 (R): -2.817 ----- 0.754 -1.752 1.962 -0.618 RESID 170 (S): 0.045 ----- 1.004 0.933 0.740 -0.191 RESID 171 (E): 0.654 ----- -3.754 1.094 -0.200 -0.138 RESID 172 (G): -0.963 ----- 2.933 0.450 ----- -0.400 RESID 173 (E): -1.844 ----- -2.803 -1.009 0.448 -0.015 RESID 174 (K): -0.035 ----- -1.514 0.198 1.376 -0.238 RESID 175 (V): -1.735 ----- 1.274 1.200 -0.345 -0.672 RESID 176 (R): 0.374 ----- -1.236 0.945 -0.841 -0.756 RESID 177 (V): 0.066 ----- 0.463 0.777 0.146 0.149 RESID 179 (D): -1.108 ----- -1.298 -0.510 -0.669 -0.061 RESID 180 (D): -2.235 ----- -1.314 -0.543 1.290 0.056 RESID 181 (L): -2.196 ----- -1.560 0.666 0.981 0.712 RESID 185 (S): 0.763 ----- 0.569 -0.903 -0.830 0.270 RESID 186 (V): 3.673 ----- -0.029 0.585 -0.155 -0.138 RESID 187 (S): -2.256 ----- 1.713 -0.094 -1.091 -0.941 RESID 188 (S): 0.897 ----- 2.904 0.853 1.701 0.332 RESID 189 (E): -0.594 ----- 0.631 0.669 -0.183 -0.268 RESID 190 (R): -0.100 ----- -2.061 -0.308 -0.875 -0.555 RESID 191 (Y): -2.522 ----- -2.937 -1.237 -0.039 -0.100 RESID 192 (L): -1.156 ----- 0.673 2.897 0.763 -0.037 RESID 193 (H): 8.841 ----- 4.340 0.345 -0.173 1.354 RESID 194 (L): 0.824 ----- -4.766 0.255 0.998 0.017 RESID 195 (S): 0.216 ----- 1.398 0.428 0.355 0.186 RESID 196 (Y): -4.365 ----- -2.611 0.331 1.084 -0.135 RESID 197 (G): 0.324 ----- 1.505 1.061 ----- -0.317 RESID 200 (S): -3.042 ----- 0.905 -0.218 -0.060 -0.478 RESID 201 (W): 2.291 ----- -4.243 0.714 -0.026 0.026 RESID 202 (H): 2.576 ----- 0.134 0.545 -2.239 0.001 RESID 203 (V): -0.568 ----- -1.704 -1.060 -0.300 -0.208 RESID 204 (D): 1.357 ----- -0.520 0.711 -2.188 0.846 RESID 205 (A): -0.057 ----- -3.467 -0.410 0.103 0.866 RESID 206 (A): 1.040 ----- 0.617 0.220 1.956 1.050 RESID 207 (F): 0.672 ----- 0.849 1.062 -0.635 0.454 RESID 208 (Q): 0.412 ----- -0.200 1.011 0.124 -1.132 RESID 209 (Q): -5.456 ----- -2.769 -0.720 0.594 -0.219 RESID 210 (T): 2.607 ----- 3.388 1.073 3.246 -1.577 RESID 211 (L): -0.512 ----- -4.290 0.265 -0.647 -0.078 RESID 212 (W): 0.348 ----- -0.154 0.447 -1.912 0.322 RESID 213 (S): 0.669 ----- 1.838 0.374 1.079 0.274 RESID 214 (V): -4.252 ----- -0.620 -0.684 0.903 -0.198 RESID 215 (A): -1.418 ----- 0.364 0.581 -0.169 0.204 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 175 Average Difference: 0.042 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.974 ppm Count: 175 Average Difference: -0.052 +/- 1.979 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 175 Average Difference: -0.173 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 163 Average Difference: -0.109 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 175 Average Difference: -0.035 +/- 0.478 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.122 0.879 RESID 13 (F): C 174.608 174.608 175.805 -1.197 RESID 13 (F): CA 56.445 56.445 56.099 0.346 RESID 13 (F): CB 41.650 41.650 41.858 -0.208 RESID 13 (F): H 8.209 8.209 8.257 -0.048 RESID 14 (L): N 122.475 122.475 123.699 -1.224 RESID 14 (L): C 175.630 175.630 176.100 -0.470 RESID 14 (L): CA 55.024 55.024 55.312 -0.288 RESID 14 (L): CB 43.987 43.987 42.149 1.838 RESID 14 (L): H 8.264 8.264 9.014 -0.750 RESID 15 (R): N 121.510 121.510 121.595 -0.085 RESID 15 (R): C 175.630 175.630 177.128 -1.498 RESID 15 (R): CA 54.007 54.007 52.405 1.602 RESID 15 (R): CB 34.536 34.536 33.316 1.220 RESID 15 (R): H 8.653 8.653 8.176 0.477 RESID 16 (T): N 110.840 110.840 114.155 -3.315 RESID 16 (T): C 175.946 175.946 175.624 0.322 RESID 16 (T): CA 62.950 62.950 62.731 0.219 RESID 16 (T): CB 69.276 69.276 69.486 -0.210 RESID 16 (T): H 8.815 8.815 8.640 0.174 RESID 17 (D): N 114.036 114.036 118.275 -4.239 RESID 17 (D): C 175.686 175.686 175.124 0.562 RESID 17 (D): CA 57.735 57.735 56.070 1.665 RESID 17 (D): CB 39.928 39.928 40.374 -0.446 RESID 17 (D): H 9.241 9.241 8.808 0.433 RESID 18 (D): N 122.062 122.062 121.600 0.462 RESID 18 (D): C 175.946 175.946 176.101 -0.155 RESID 18 (D): CA 56.214 56.214 55.117 1.097 RESID 18 (D): CB 40.985 40.985 41.404 -0.419 RESID 18 (D): H 8.035 8.035 7.671 0.364 RESID 19 (E): N 122.006 122.006 123.964 -1.958 RESID 19 (E): C 175.055 175.055 176.483 -1.428 RESID 19 (E): CA 55.262 55.262 56.394 -1.132 RESID 19 (E): CB 30.712 30.712 30.422 0.290 RESID 19 (E): H 8.274 8.274 8.616 -0.342 RESID 20 (V): N 118.214 118.214 120.229 -2.015 RESID 20 (V): C 176.855 176.855 173.758 3.097 RESID 20 (V): CA 59.054 59.054 58.940 0.114 RESID 20 (V): CB 36.780 36.780 36.322 0.458 RESID 20 (V): H 9.779 9.779 9.185 0.594 RESID 21 (V): N 115.443 115.443 115.520 -0.077 RESID 21 (V): C 173.830 173.830 174.005 -0.175 RESID 21 (V): CA 60.308 60.308 59.365 0.943 RESID 21 (V): CB 34.625 34.625 35.248 -0.623 RESID 21 (V): H 8.167 8.167 8.500 -0.333 RESID 22 (L): N 128.072 128.072 127.604 0.468 RESID 22 (L): C 174.858 174.858 176.021 -1.163 RESID 22 (L): CA 55.656 55.656 54.252 1.404 RESID 22 (L): CB 42.545 42.545 42.256 0.289 RESID 22 (L): H 10.103 10.103 8.955 1.148 RESID 23 (Q): N 120.609 120.609 122.987 -2.378 RESID 23 (Q): C 175.500 175.500 175.259 0.241 RESID 23 (Q): CA 53.710 53.710 54.248 -0.538 RESID 23 (Q): CB 33.697 33.697 33.234 0.463 RESID 23 (Q): H 9.119 9.119 8.688 0.431 RESID 24 (C): N 118.659 118.659 119.744 -1.085 RESID 24 (C): C 174.443 174.443 173.823 0.620 RESID 24 (C): CA 55.261 55.261 55.800 -0.539 RESID 24 (C): CB 30.302 30.302 30.982 -0.680 RESID 24 (C): H 8.993 8.993 9.167 -0.174 RESID 25 (T): N 116.266 116.266 119.722 -3.456 RESID 25 (T): C 172.457 172.457 173.703 -1.246 RESID 25 (T): CA 61.858 61.858 62.930 -1.072 RESID 25 (T): CB 70.271 70.271 68.966 1.305 RESID 25 (T): H 8.480 8.480 8.595 -0.115 RESID 26 (A): N 129.739 129.739 130.824 -1.085 RESID 26 (A): C 172.717 172.717 175.045 -2.328 RESID 26 (A): CA 50.642 50.642 50.035 0.607 RESID 26 (A): CB 21.315 21.315 19.833 1.482 RESID 26 (A): H 8.590 8.590 8.696 -0.106 RESID 27 (T): N 116.574 116.574 118.811 -2.237 RESID 27 (T): C 173.181 173.181 173.750 -0.569 RESID 27 (T): CA 61.919 61.919 61.180 0.739 RESID 27 (T): CB 69.696 69.696 70.828 -1.132 RESID 27 (T): H 8.110 8.110 8.270 -0.160 RESID 28 (I): N 126.342 126.342 125.073 1.269 RESID 28 (I): C 173.793 173.793 174.621 -0.828 RESID 28 (I): CA 60.407 60.407 61.373 -0.966 RESID 28 (I): CB 39.536 39.536 40.368 -0.832 RESID 28 (I): H 8.483 8.483 8.677 -0.194 RESID 29 (H): N 126.364 126.364 126.063 0.301 RESID 29 (H): C 175.259 175.259 174.260 0.999 RESID 29 (H): CA 57.174 57.174 57.270 -0.096 RESID 29 (H): CB 28.029 28.029 28.434 -0.405 RESID 29 (H): H 9.110 9.110 8.432 0.678 RESID 31 (E): N 120.962 120.962 119.978 0.984 RESID 31 (E): C 175.575 175.575 174.383 1.192 RESID 31 (E): CA 55.394 55.394 55.567 -0.173 RESID 31 (E): CB 31.576 31.576 32.201 -0.625 RESID 31 (E): H 8.047 8.047 7.776 0.271 RESID 32 (Q): N 123.171 123.171 126.472 -3.301 RESID 32 (Q): C 175.185 175.185 174.791 0.394 RESID 32 (Q): CA 54.496 54.496 54.661 -0.165 RESID 32 (Q): CB 30.054 30.054 31.516 -1.462 RESID 32 (Q): H 8.646 8.646 8.767 -0.121 RESID 33 (Q): N 123.530 123.530 121.142 2.388 RESID 33 (Q): C 175.667 175.667 173.481 2.186 RESID 33 (Q): CA 54.616 54.616 54.574 0.042 RESID 33 (Q): CB 31.748 31.748 32.713 -0.965 RESID 33 (Q): H 8.839 8.839 8.837 0.002 RESID 34 (K): N 124.601 124.601 120.795 3.806 RESID 34 (K): C 173.812 173.812 174.925 -1.113 RESID 34 (K): CA 55.755 55.755 55.209 0.546 RESID 34 (K): CB 32.712 32.712 35.468 -2.756 RESID 34 (K): H 8.589 8.589 8.525 0.064 RESID 35 (L): N 126.071 126.071 122.452 3.619 RESID 35 (L): C 175.445 175.445 175.894 -0.449 RESID 35 (L): CA 53.347 53.347 52.718 0.629 RESID 35 (L): CB 44.943 44.943 46.047 -1.104 RESID 35 (L): H 8.794 8.794 8.466 0.328 RESID 36 (C): N 118.373 118.373 118.570 -0.197 RESID 36 (C): C 176.057 176.057 175.359 0.698 RESID 36 (C): CA 57.174 57.174 55.382 1.792 RESID 36 (C): CB 30.306 30.306 28.978 1.328 RESID 36 (C): H 9.042 9.042 8.760 0.282 RESID 37 (L): N 129.256 129.256 125.904 3.352 RESID 37 (L): C 174.090 174.090 175.337 -1.247 RESID 37 (L): CA 56.349 56.349 55.434 0.915 RESID 37 (L): CB 42.689 42.689 42.038 0.650 RESID 37 (L): H 8.811 8.811 8.845 -0.034 RESID 38 (A): N 127.229 127.229 128.443 -1.214 RESID 38 (A): C 174.517 174.517 175.178 -0.661 RESID 38 (A): CA 50.609 50.609 49.480 1.129 RESID 38 (A): CB 24.141 24.141 22.124 2.017 RESID 38 (A): H 8.879 8.879 8.615 0.264 RESID 39 (A): N 117.076 117.076 119.942 -2.866 RESID 39 (A): C 174.665 174.665 174.687 -0.022 RESID 39 (A): CA 51.500 51.500 51.634 -0.134 RESID 39 (A): CB 20.996 20.996 21.458 -0.462 RESID 39 (A): H 6.837 6.837 7.717 -0.880 RESID 40 (E): N 119.966 119.966 118.225 1.741 RESID 40 (E): C 176.205 176.205 176.001 0.204 RESID 40 (E): CA 55.950 55.950 54.519 1.431 RESID 40 (E): CB 31.836 31.836 32.471 -0.635 RESID 40 (E): H 8.413 8.413 8.535 -0.122 RESID 41 (G): N 108.646 108.646 106.806 1.840 RESID 41 (G): C 176.892 176.892 173.686 3.206 RESID 41 (G): CA 45.628 45.628 45.236 0.392 RESID 41 (G): H 8.463 8.463 8.796 -0.333 RESID 43 (G): N 109.557 109.557 109.792 -0.235 RESID 43 (G): C 176.465 176.465 174.883 1.582 RESID 43 (G): CA 45.397 45.397 45.796 -0.399 RESID 43 (G): H 8.510 8.510 8.698 -0.188 RESID 44 (N): N 116.850 116.850 122.296 -5.446 RESID 44 (N): C 173.830 173.830 175.342 -1.512 RESID 44 (N): CA 54.184 54.184 52.508 1.676 RESID 44 (N): CB 38.252 38.252 37.437 0.815 RESID 44 (N): H 8.028 8.028 8.637 -0.609 RESID 45 (R): N 118.226 118.226 114.523 3.703 RESID 45 (R): C 174.072 174.072 174.567 -0.495 RESID 45 (R): CA 56.077 56.077 57.119 -1.042 RESID 45 (R): CB 31.231 31.231 27.216 4.015 RESID 45 (R): H 7.759 7.759 7.419 0.340 RESID 46 (L): N 124.643 124.643 119.350 5.293 RESID 46 (L): C 176.447 176.447 177.528 -1.081 RESID 46 (L): CA 54.667 54.667 53.938 0.729 RESID 46 (L): CB 42.605 42.605 42.854 -0.249 RESID 46 (L): H 8.695 8.695 7.899 0.796 RESID 47 (C): N 119.241 119.241 119.827 -0.586 RESID 47 (C): C 176.651 176.651 174.528 2.123 RESID 47 (C): CA 55.885 55.885 58.164 -2.279 RESID 47 (C): CB 31.112 31.112 29.025 2.087 RESID 47 (C): H 9.007 9.007 8.569 0.438 RESID 48 (F): N 114.081 114.081 119.101 -5.020 RESID 48 (F): C 170.342 170.342 173.241 -2.899 RESID 48 (F): CA 57.405 57.405 55.688 1.717 RESID 48 (F): CB 43.263 43.263 40.329 2.934 RESID 48 (F): H 8.647 8.647 8.286 0.361 RESID 49 (L): N 122.287 122.287 118.899 3.388 RESID 49 (L): C 176.236 176.236 176.206 0.030 RESID 49 (L): CA 53.285 53.285 53.683 -0.398 RESID 49 (L): CB 42.907 42.907 45.797 -2.890 RESID 49 (L): H 9.108 9.108 8.814 0.294 RESID 50 (E): N 123.206 123.206 122.070 1.136 RESID 50 (E): C 177.671 177.671 175.271 2.400 RESID 50 (E): CA 57.084 57.084 54.714 2.370 RESID 50 (E): CB 30.123 30.123 33.233 -3.110 RESID 50 (E): H 8.834 8.834 8.460 0.374 RESID 51 (S): N 118.500 118.500 121.186 -2.686 RESID 51 (S): C 176.706 176.706 175.152 1.554 RESID 51 (S): CA 58.560 58.560 58.312 0.248 RESID 51 (S): CB 63.979 63.979 63.948 0.031 RESID 51 (S): H 8.461 8.461 8.827 -0.366 RESID 52 (T): N 116.205 116.205 116.580 -0.375 RESID 52 (T): C 174.808 174.808 175.204 -0.396 RESID 52 (T): CA 61.891 61.891 60.170 1.721 RESID 52 (T): CB 70.076 70.076 71.081 -1.005 RESID 52 (T): H 8.199 8.199 8.416 -0.217 RESID 65 (C): N 117.553 117.553 119.845 -2.292 RESID 65 (C): C 176.948 176.948 174.106 2.842 RESID 65 (C): CA 57.900 57.900 57.526 0.374 RESID 65 (C): CB 30.290 30.290 26.171 4.119 RESID 65 (C): H 7.539 7.539 7.609 -0.070 RESID 66 (T): N 113.614 113.614 118.202 -4.588 RESID 66 (T): C 180.325 180.325 173.393 6.932 RESID 66 (T): CA 63.399 63.399 63.452 -0.053 RESID 66 (T): CB 69.281 69.281 69.341 -0.060 RESID 66 (T): H 6.851 6.851 7.193 -0.342 RESID 67 (F): N 126.248 126.248 125.638 0.610 RESID 67 (F): C 174.424 174.424 174.157 0.267 RESID 67 (F): CA 56.184 56.184 56.652 -0.468 RESID 67 (F): CB 43.291 43.291 44.364 -1.073 RESID 67 (F): H 9.603 9.603 9.334 0.269 RESID 68 (V): N 121.310 121.310 118.858 2.452 RESID 68 (V): C 173.719 173.719 175.516 -1.797 RESID 68 (V): CA 60.935 60.935 60.693 0.242 RESID 68 (V): CB 34.522 34.522 34.416 0.106 RESID 68 (V): H 9.968 9.968 8.633 1.335 RESID 69 (L): N 127.011 127.011 128.664 -1.653 RESID 69 (L): C 177.152 177.152 177.945 -0.793 RESID 69 (L): CA 53.083 53.083 54.580 -1.497 RESID 69 (L): CB 39.652 39.652 39.351 0.301 RESID 69 (L): H 8.135 8.135 8.605 -0.470 RESID 70 (E): N 129.683 129.683 122.633 7.050 RESID 70 (E): C 174.869 174.869 177.065 -2.196 RESID 70 (E): CA 59.747 59.747 59.541 0.206 RESID 70 (E): CB 31.291 31.291 29.811 1.480 RESID 70 (E): H 8.654 8.654 8.375 0.279 RESID 71 (Q): N 110.287 110.287 116.959 -6.672 RESID 71 (Q): C 176.094 176.094 175.154 0.940 RESID 71 (Q): CA 54.030 54.030 54.324 -0.294 RESID 71 (Q): CB 33.112 33.112 33.222 -0.110 RESID 71 (Q): H 7.318 7.318 7.600 -0.282 RESID 72 (S): N 116.205 116.205 117.093 -0.888 RESID 72 (S): C 174.035 174.035 173.239 0.796 RESID 72 (S): CA 58.132 58.132 58.482 -0.350 RESID 72 (S): CB 64.295 64.295 64.094 0.201 RESID 72 (S): H 8.380 8.380 8.796 -0.416 RESID 73 (L): N 127.858 127.858 124.133 3.725 RESID 73 (L): C 173.701 173.701 175.678 -1.977 RESID 73 (L): CA 53.347 53.347 53.212 0.134 RESID 73 (L): CB 45.926 45.926 44.943 0.983 RESID 73 (L): H 9.532 9.532 8.834 0.698 RESID 74 (S): N 115.724 115.724 114.227 1.497 RESID 74 (S): C 177.541 177.541 175.899 1.642 RESID 74 (S): CA 57.905 57.905 57.541 0.364 RESID 74 (S): CB 63.901 63.901 63.522 0.379 RESID 74 (S): H 8.240 8.240 8.008 0.232 RESID 75 (V): N 122.994 122.994 124.707 -1.713 RESID 75 (V): C 174.610 174.610 177.700 -3.090 RESID 75 (V): CA 67.104 67.104 67.402 -0.298 RESID 75 (V): CB 30.953 30.953 31.645 -0.692 RESID 75 (V): H 9.056 9.056 8.956 0.100 RESID 76 (R): N 119.193 119.193 120.147 -0.954 RESID 76 (R): C 178.228 178.228 178.132 0.096 RESID 76 (R): CA 59.087 59.087 59.369 -0.282 RESID 76 (R): CB 29.280 29.280 29.816 -0.536 RESID 76 (R): H 8.137 8.137 8.340 -0.203 RESID 77 (A): N 122.977 122.977 121.744 1.233 RESID 77 (A): C 178.506 178.506 179.677 -1.171 RESID 77 (A): CA 54.926 54.926 54.745 0.181 RESID 77 (A): CB 18.231 18.231 18.074 0.157 RESID 77 (A): H 7.699 7.699 7.566 0.133 RESID 78 (L): N 121.115 121.115 120.223 0.892 RESID 78 (L): C 180.640 180.640 178.385 2.255 RESID 78 (L): CA 57.985 57.985 57.205 0.780 RESID 78 (L): CB 40.522 40.522 41.247 -0.725 RESID 78 (L): H 8.303 8.303 8.208 0.095 RESID 79 (Q): N 116.873 116.873 117.468 -0.595 RESID 79 (Q): C 177.875 177.875 178.398 -0.523 RESID 79 (Q): CA 59.069 59.069 59.064 0.005 RESID 79 (Q): CB 27.254 27.254 28.349 -1.095 RESID 79 (Q): H 8.390 8.390 8.221 0.169 RESID 80 (E): N 120.455 120.455 120.746 -0.291 RESID 80 (E): C 179.749 179.749 178.657 1.092 RESID 80 (E): CA 59.413 59.413 58.901 0.512 RESID 80 (E): CB 29.142 29.142 29.095 0.047 RESID 80 (E): H 7.942 7.942 7.912 0.030 RESID 81 (M): N 120.541 120.541 118.519 2.022 RESID 81 (M): C 178.599 178.599 178.883 -0.284 RESID 81 (M): CA 59.665 59.665 59.317 0.348 RESID 81 (M): CB 32.534 32.534 32.652 -0.118 RESID 81 (M): H 7.870 7.870 7.908 -0.038 RESID 82 (L): N 119.662 119.662 118.383 1.279 RESID 82 (L): C 179.638 179.638 178.823 0.815 RESID 82 (L): CA 57.669 57.669 56.966 0.703 RESID 82 (L): CB 40.783 40.783 41.707 -0.924 RESID 82 (L): H 8.488 8.488 7.900 0.588 RESID 83 (A): N 120.827 120.827 120.344 0.483 RESID 83 (A): C 179.323 179.323 179.376 -0.053 RESID 83 (A): CA 54.073 54.073 54.751 -0.678 RESID 83 (A): CB 18.326 18.326 18.651 -0.325 RESID 83 (A): H 7.704 7.704 8.022 -0.318 RESID 84 (N): N 115.853 115.853 115.111 0.742 RESID 84 (N): C 178.944 178.944 176.637 2.307 RESID 84 (N): CA 54.167 54.167 55.386 -1.220 RESID 84 (N): CB 39.465 39.465 38.498 0.967 RESID 84 (N): H 7.729 7.729 8.059 -0.330 RESID 85 (T): N 112.611 112.611 109.095 3.516 RESID 85 (T): C 175.569 175.569 175.935 -0.366 RESID 85 (T): CA 63.086 63.086 63.255 -0.169 RESID 85 (T): CB 70.071 70.071 69.161 0.910 RESID 85 (T): H 7.698 7.698 7.182 0.516 RESID 86 (V): N 121.812 121.812 120.376 1.436 RESID 86 (V): C 174.573 174.573 176.962 -2.389 RESID 86 (V): CA 62.811 62.811 64.856 -2.045 RESID 86 (V): CB 32.730 32.730 31.829 0.901 RESID 86 (V): H 7.874 7.874 7.433 0.441 RESID 87 (E): N 124.330 124.330 119.934 4.396 RESID 87 (E): C 176.280 176.280 176.528 -0.248 RESID 87 (E): CA 56.877 56.877 57.060 -0.183 RESID 87 (E): CB 29.852 29.852 30.672 -0.820 RESID 87 (E): H 8.403 8.403 8.144 0.259 RESID 88 (K): N 122.065 122.065 120.495 1.570 RESID 88 (K): C 176.966 176.966 177.082 -0.116 RESID 88 (K): CA 56.799 56.799 55.326 1.473 RESID 88 (K): CB 32.597 32.597 33.618 -1.021 RESID 88 (K): H 8.330 8.330 7.603 0.727 RESID 89 (S): N 116.192 116.192 122.757 -6.565 RESID 89 (S): C 176.865 176.865 175.533 1.332 RESID 89 (S): CA 59.008 59.008 61.120 -2.112 RESID 89 (S): CB 63.765 63.765 63.396 0.369 RESID 89 (S): H 8.247 8.247 9.043 -0.796 RESID 90 (E): N 122.006 122.006 117.866 4.140 RESID 90 (E): C 174.702 174.702 176.701 -1.999 RESID 90 (E): CA 57.231 57.231 56.488 0.743 RESID 90 (E): CB 29.442 29.442 30.807 -1.365 RESID 90 (E): H 8.560 8.560 8.232 0.328 RESID 91 (G): N 110.052 110.052 109.253 0.799 RESID 91 (G): C 177.170 177.170 174.049 3.121 RESID 91 (G): CA 45.634 45.634 45.547 0.087 RESID 91 (G): H 8.358 8.358 8.276 0.082 RESID 92 (Q): N 120.053 120.053 118.870 1.183 RESID 92 (Q): C 173.905 173.905 175.114 -1.209 RESID 92 (Q): CA 55.261 55.261 54.702 0.559 RESID 92 (Q): CB 29.573 29.573 30.873 -1.300 RESID 92 (Q): H 8.075 8.075 8.043 0.032 RESID 93 (V): N 123.434 123.434 121.803 1.631 RESID 93 (V): C 175.667 175.667 175.195 0.472 RESID 93 (V): CA 62.914 62.914 61.473 1.441 RESID 93 (V): CB 32.629 32.629 34.479 -1.850 RESID 93 (V): H 8.370 8.370 8.255 0.115 RESID 94 (D): N 125.761 125.761 126.826 -1.065 RESID 94 (D): C 175.704 175.704 176.455 -0.751 RESID 94 (D): CA 53.743 53.743 54.595 -0.852 RESID 94 (D): CB 40.771 40.771 40.344 0.427 RESID 94 (D): H 8.550 8.550 8.639 -0.089 RESID 95 (V): N 125.064 125.064 122.915 2.149 RESID 95 (V): C 176.465 176.465 175.559 0.906 RESID 95 (V): CA 65.487 65.487 62.924 2.563 RESID 95 (V): CB 31.773 31.773 32.053 -0.280 RESID 95 (V): H 8.300 8.300 8.054 0.246 RESID 96 (E): N 120.880 120.880 119.469 1.411 RESID 96 (E): C 177.523 177.523 177.021 0.502 RESID 96 (E): CA 59.157 59.157 58.901 0.256 RESID 96 (E): CB 28.575 28.575 29.343 -0.768 RESID 96 (E): H 8.297 8.297 8.503 -0.206 RESID 97 (K): N 121.943 121.943 118.541 3.402 RESID 97 (K): C 179.434 179.434 178.902 0.532 RESID 97 (K): CA 59.186 59.186 58.033 1.153 RESID 97 (K): CB 32.036 32.036 32.573 -0.537 RESID 97 (K): H 7.979 7.979 8.015 -0.036 RESID 98 (W): N 121.420 121.420 121.020 0.400 RESID 98 (W): C 178.673 178.673 178.410 0.263 RESID 98 (W): CA 60.176 60.176 59.526 0.650 RESID 98 (W): CB 29.340 29.340 28.891 0.449 RESID 98 (W): H 8.202 8.202 8.153 0.049 RESID 99 (K): N 118.236 118.236 119.865 -1.629 RESID 99 (K): C 177.374 177.374 178.696 -1.322 RESID 99 (K): CA 59.812 59.812 60.469 -0.657 RESID 99 (K): CB 32.042 32.042 31.844 0.198 RESID 99 (K): H 8.346 8.346 8.404 -0.058 RESID 100 (F): N 120.365 120.365 118.848 1.517 RESID 100 (F): C 179.193 179.193 177.615 1.578 RESID 100 (F): CA 60.902 60.902 61.082 -0.180 RESID 100 (F): CB 38.875 38.875 39.002 -0.127 RESID 100 (F): H 7.916 7.916 8.198 -0.282 RESID 101 (M): N 121.837 121.837 121.415 0.422 RESID 101 (M): C 178.172 178.172 178.228 -0.056 RESID 101 (M): CA 58.625 58.625 58.697 -0.072 RESID 101 (M): CB 32.081 32.081 32.079 0.002 RESID 101 (M): H 8.393 8.393 8.011 0.382 RESID 102 (M): N 119.901 119.901 117.628 2.273 RESID 102 (M): C 178.655 178.655 178.267 0.388 RESID 102 (M): CA 57.867 57.867 59.130 -1.264 RESID 102 (M): CB 32.414 32.414 32.533 -0.119 RESID 102 (M): H 8.174 8.174 8.536 -0.362 RESID 103 (K): N 120.555 120.555 120.170 0.385 RESID 103 (K): C 177.857 177.857 179.203 -1.346 RESID 103 (K): CA 58.592 58.592 59.808 -1.216 RESID 103 (K): CB 31.816 31.816 32.216 -0.400 RESID 103 (K): H 7.899 7.899 8.045 -0.146 RESID 104 (T): N 115.450 115.450 115.644 -0.194 RESID 104 (T): C 179.267 179.267 176.040 3.227 RESID 104 (T): CA 64.914 64.914 66.623 -1.709 RESID 104 (T): CB 69.103 69.103 68.567 0.536 RESID 104 (T): H 7.895 7.895 7.987 -0.092 RESID 105 (A): N 124.862 124.862 123.276 1.586 RESID 105 (A): C 176.057 176.057 179.142 -3.085 RESID 105 (A): CA 54.106 54.106 54.626 -0.520 RESID 105 (A): CB 18.493 18.493 18.413 0.080 RESID 105 (A): H 7.896 7.896 7.789 0.107 RESID 106 (Q): N 117.285 117.285 115.984 1.301 RESID 106 (Q): C 178.655 178.655 178.143 0.512 RESID 106 (Q): CA 56.913 56.913 56.997 -0.084 RESID 106 (Q): CB 29.148 29.148 29.360 -0.212 RESID 106 (Q): H 7.944 7.944 7.938 0.006 RESID 107 (G): N 107.494 107.494 106.636 0.858 RESID 107 (G): C 177.597 177.597 175.344 2.253 RESID 107 (G): CA 45.975 45.975 45.729 0.246 RESID 107 (G): H 7.852 7.852 7.789 0.063 RESID 108 (G): N 109.642 109.642 110.845 -1.203 RESID 108 (G): C 174.740 174.740 175.281 -0.541 RESID 108 (G): CA 45.151 45.151 45.440 -0.289 RESID 108 (G): H 8.313 8.313 8.315 -0.002 RESID 109 (G): N 108.058 108.058 109.997 -1.939 RESID 109 (G): C 174.313 174.313 172.573 1.740 RESID 109 (G): CA 44.659 44.659 44.800 -0.141 RESID 109 (G): H 8.059 8.059 8.006 0.053 RESID 110 (H): N 118.432 118.432 114.987 3.445 RESID 110 (H): C 173.348 173.348 173.641 -0.293 RESID 110 (H): CA 55.590 55.590 54.909 0.681 RESID 110 (H): CB 28.502 28.502 32.801 -4.299 RESID 110 (H): H 8.261 8.261 8.153 0.108 RESID 111 (R): N 122.052 122.052 117.906 4.146 RESID 111 (R): C 174.908 174.908 174.620 0.288 RESID 111 (R): CA 55.233 55.233 55.641 -0.408 RESID 111 (R): CB 31.125 31.125 32.509 -1.384 RESID 111 (R): H 8.597 8.597 8.785 -0.188 RESID 112 (T): N 120.248 120.248 117.489 2.759 RESID 112 (T): C 176.447 176.447 174.417 2.030 RESID 112 (T): CA 63.723 63.723 62.933 0.790 RESID 112 (T): CB 68.984 68.984 69.332 -0.348 RESID 112 (T): H 8.577 8.577 8.378 0.199 RESID 113 (L): N 130.382 130.382 126.645 3.737 RESID 113 (L): C 174.294 174.294 175.434 -1.140 RESID 113 (L): CA 56.791 56.791 54.620 2.171 RESID 113 (L): CB 41.705 41.705 42.610 -0.905 RESID 113 (L): H 8.515 8.515 8.823 -0.308 RESID 114 (L): N 118.829 118.829 122.177 -3.348 RESID 114 (L): C 175.278 175.278 176.742 -1.464 RESID 114 (L): CA 51.667 51.667 52.585 -0.918 RESID 114 (L): CB 42.454 42.454 44.391 -1.937 RESID 114 (L): H 6.454 6.454 8.008 -1.554 RESID 115 (Y): N 119.059 119.059 121.172 -2.113 RESID 115 (Y): C 177.152 177.152 177.490 -0.338 RESID 115 (Y): CA 62.452 62.452 60.653 1.799 RESID 115 (Y): CB 38.058 38.058 38.116 -0.058 RESID 115 (Y): H 8.797 8.797 8.735 0.062 RESID 116 (G): N 115.795 115.795 113.013 2.782 RESID 116 (G): C 178.061 178.061 174.014 4.047 RESID 116 (G): CA 45.100 45.100 45.173 -0.073 RESID 116 (G): H 9.672 9.672 9.173 0.499 RESID 117 (H): N 122.193 122.193 121.643 0.550 RESID 117 (H): C 175.463 175.463 173.844 1.619 RESID 117 (H): CA 56.119 56.119 55.897 0.222 RESID 117 (H): CB 32.293 32.293 30.250 2.043 RESID 117 (H): H 8.113 8.113 7.760 0.353 RESID 118 (A): N 120.893 120.893 126.573 -5.680 RESID 118 (A): C 173.775 173.775 176.112 -2.337 RESID 118 (A): CA 50.378 50.378 51.407 -1.029 RESID 118 (A): CB 21.646 21.646 19.664 1.982 RESID 118 (A): H 9.458 9.458 8.949 0.509 RESID 120 (L): N 119.631 119.631 123.972 -4.341 RESID 120 (L): C 173.367 173.367 174.725 -1.358 RESID 120 (L): CA 56.217 56.217 52.900 3.317 RESID 120 (L): CB 39.519 39.519 44.017 -4.498 RESID 120 (L): H 8.746 8.746 8.274 0.472 RESID 121 (L): N 118.900 118.900 127.069 -8.169 RESID 121 (L): C 171.400 171.400 175.750 -4.350 RESID 121 (L): CA 52.852 52.852 53.760 -0.908 RESID 121 (L): CB 43.452 43.452 42.715 0.737 RESID 121 (L): H 8.590 8.590 8.637 -0.047 RESID 122 (R): N 123.588 123.588 125.028 -1.440 RESID 122 (R): C 176.465 176.465 175.453 1.012 RESID 122 (R): CA 54.403 54.403 54.010 0.393 RESID 122 (R): CB 32.897 32.897 31.676 1.221 RESID 122 (R): H 9.077 9.077 8.791 0.286 RESID 123 (H): N 131.440 131.440 127.463 3.977 RESID 123 (H): C 175.704 175.704 175.459 0.245 RESID 123 (H): CA 56.637 56.637 56.804 -0.167 RESID 123 (H): CB 31.261 31.261 30.039 1.222 RESID 123 (H): H 9.622 9.622 8.448 1.174 RESID 124 (S): N 127.024 127.024 125.149 1.875 RESID 124 (S): C 175.686 175.686 175.471 0.215 RESID 124 (S): CA 62.010 62.010 61.454 0.556 RESID 124 (S): CB 62.912 62.912 62.937 -0.025 RESID 124 (S): H 7.840 7.840 7.786 0.054 RESID 125 (Y): N 119.708 119.708 120.251 -0.543 RESID 125 (Y): C 180.696 180.696 176.791 3.905 RESID 125 (Y): CA 60.903 60.903 60.853 0.050 RESID 125 (Y): CB 38.744 38.744 38.472 0.272 RESID 125 (Y): H 8.746 8.746 7.625 1.121 RESID 126 (S): N 110.333 110.333 112.679 -2.346 RESID 126 (S): C 176.543 176.543 176.145 0.398 RESID 126 (S): CA 59.366 59.366 59.915 -0.549 RESID 126 (S): CB 65.282 65.282 64.492 0.790 RESID 126 (S): H 7.004 7.004 8.092 -1.088 RESID 127 (G): N 113.322 113.322 109.744 3.578 RESID 127 (G): C 176.428 176.428 174.518 1.910 RESID 127 (G): CA 46.064 46.064 45.087 0.977 RESID 127 (G): H 8.181 8.181 8.396 -0.215 RESID 128 (M): N 118.598 118.598 119.844 -1.246 RESID 128 (M): C 173.200 173.200 175.127 -1.927 RESID 128 (M): CA 55.429 55.429 56.725 -1.296 RESID 128 (M): CB 35.988 35.988 33.946 2.042 RESID 128 (M): H 7.551 7.551 7.525 0.026 RESID 129 (Y): N 116.715 116.715 114.324 2.391 RESID 129 (Y): C 172.884 172.884 175.788 -2.904 RESID 129 (Y): CA 58.658 58.658 57.146 1.512 RESID 129 (Y): CB 40.914 40.914 41.269 -0.355 RESID 129 (Y): H 8.923 8.923 8.425 0.498 RESID 130 (L): N 123.061 123.061 124.744 -1.683 RESID 130 (L): C 176.677 176.677 176.485 0.192 RESID 130 (L): CA 56.311 56.311 56.317 -0.006 RESID 130 (L): CB 42.909 42.909 42.324 0.585 RESID 130 (L): H 8.236 8.236 8.981 -0.745 RESID 131 (C): N 126.618 126.618 127.355 -0.737 RESID 131 (C): C 177.616 177.616 173.182 4.434 RESID 131 (C): CA 57.028 57.028 57.259 -0.231 RESID 131 (C): CB 32.339 32.339 31.152 1.187 RESID 131 (C): H 9.516 9.516 9.473 0.043 RESID 132 (C): N 124.860 124.860 127.886 -3.026 RESID 132 (C): C 172.309 172.309 174.318 -2.009 RESID 132 (C): CA 59.436 59.436 58.436 1.000 RESID 132 (C): CB 27.383 27.383 27.149 0.234 RESID 132 (C): H 8.142 8.142 8.171 -0.029 RESID 133 (L): N 131.382 131.382 128.653 2.729 RESID 133 (L): C 174.035 174.035 177.898 -3.863 RESID 133 (L): CA 54.799 54.799 54.477 0.322 RESID 133 (L): CB 41.109 41.109 42.603 -1.494 RESID 133 (L): H 9.008 9.008 8.345 0.663 RESID 134 (S): N 112.103 112.103 114.678 -2.575 RESID 134 (S): C 175.519 175.519 174.174 1.345 RESID 134 (S): CA 58.320 58.320 58.502 -0.182 RESID 134 (S): CB 63.979 63.979 62.780 1.199 RESID 134 (S): H 8.229 8.229 8.377 -0.148 RESID 135 (T): N 111.693 111.693 112.212 -0.519 RESID 135 (T): C 174.535 174.535 175.033 -0.498 RESID 135 (T): CA 60.703 60.703 61.270 -0.567 RESID 135 (T): CB 70.624 70.624 70.137 0.487 RESID 135 (T): H 7.292 7.292 7.327 -0.035 RESID 136 (S): N 117.260 117.260 121.454 -4.194 RESID 136 (S): C 173.478 173.478 174.330 -0.852 RESID 136 (S): CA 57.537 57.537 60.927 -3.390 RESID 136 (S): CB 64.593 64.593 63.519 1.075 RESID 136 (S): H 8.544 8.544 9.036 -0.492 RESID 137 (R): N 124.804 124.804 117.126 7.678 RESID 137 (R): C 175.000 175.000 175.203 -0.203 RESID 137 (R): CA 56.922 56.922 55.411 1.510 RESID 137 (R): CB 30.733 30.733 30.563 0.170 RESID 137 (R): H 9.231 9.231 7.660 1.571 RESID 138 (S): N 126.225 126.225 114.771 11.454 RESID 138 (S): C 175.871 175.871 174.101 1.770 RESID 138 (S): CA 61.891 61.891 59.975 1.916 RESID 138 (S): CB 62.730 62.730 62.286 0.444 RESID 138 (S): H 7.891 7.891 8.671 -0.780 RESID 140 (T): N 114.799 114.799 118.032 -3.233 RESID 140 (T): C 173.756 173.756 174.562 -0.806 RESID 140 (T): CA 62.895 62.895 62.837 0.058 RESID 140 (T): CB 69.332 69.332 69.513 -0.181 RESID 140 (T): H 8.168 8.168 8.256 -0.088 RESID 141 (D): N 121.772 121.772 121.037 0.735 RESID 141 (D): C 174.795 174.795 175.216 -0.421 RESID 141 (D): CA 54.001 54.001 54.581 -0.580 RESID 141 (D): CB 40.914 40.914 41.501 -0.587 RESID 141 (D): H 8.049 8.049 8.530 -0.481 RESID 142 (K): N 121.585 121.585 121.588 -0.003 RESID 142 (K): C 176.274 176.274 176.292 -0.018 RESID 142 (K): CA 57.106 57.106 55.411 1.695 RESID 142 (K): CB 31.369 31.369 34.165 -2.796 RESID 142 (K): H 8.376 8.376 8.182 0.194 RESID 143 (L): N 119.604 119.604 121.349 -1.745 RESID 143 (L): C 176.798 176.798 177.604 -0.806 RESID 143 (L): CA 55.261 55.261 57.559 -2.298 RESID 143 (L): CB 41.487 41.487 41.253 0.234 RESID 143 (L): H 8.262 8.262 8.597 -0.335 RESID 144 (A): N 123.881 123.881 117.135 6.746 RESID 144 (A): C 176.410 176.410 176.897 -0.487 RESID 144 (A): CA 51.335 51.335 51.204 0.131 RESID 144 (A): CB 20.924 20.924 20.187 0.737 RESID 144 (A): H 7.614 7.614 7.561 0.053 RESID 145 (F): N 120.083 120.083 118.200 1.883 RESID 145 (F): C 176.948 176.948 175.593 1.355 RESID 145 (F): CA 55.872 55.872 56.499 -0.627 RESID 145 (F): CB 42.468 42.468 41.158 1.310 RESID 145 (F): H 8.647 8.647 8.643 0.004 RESID 146 (D): N 119.893 119.893 120.212 -0.319 RESID 146 (D): C 175.519 175.519 174.402 1.117 RESID 146 (D): CA 54.679 54.679 54.463 0.216 RESID 146 (D): CB 42.169 42.169 42.880 -0.711 RESID 146 (D): H 8.692 8.692 8.968 -0.276 RESID 147 (V): N 118.800 118.800 121.722 -2.922 RESID 147 (V): C 174.053 174.053 175.634 -1.581 RESID 147 (V): CA 60.671 60.671 61.321 -0.650 RESID 147 (V): CB 35.326 35.326 33.383 1.943 RESID 147 (V): H 8.224 8.224 8.600 -0.376 RESID 148 (G): N 113.226 113.226 114.278 -1.052 RESID 148 (G): C 175.141 175.141 172.109 3.032 RESID 148 (G): CA 45.384 45.384 44.248 1.136 RESID 148 (G): H 8.594 8.594 8.968 -0.374 RESID 149 (L): N 120.880 120.880 119.749 1.131 RESID 149 (L): C 170.973 170.973 175.054 -4.081 RESID 149 (L): CA 53.299 53.299 53.646 -0.347 RESID 149 (L): CB 43.938 43.938 45.428 -1.490 RESID 149 (L): H 8.303 8.303 8.089 0.214 RESID 150 (Q): N 118.978 118.978 120.118 -1.140 RESID 150 (Q): C 177.133 177.133 175.850 1.283 RESID 150 (Q): CA 54.723 54.723 54.977 -0.254 RESID 150 (Q): CB 32.690 32.690 32.278 0.412 RESID 150 (Q): H 9.115 9.115 8.543 0.572 RESID 151 (E): N 121.344 121.344 125.279 -3.935 RESID 151 (E): C 175.333 175.333 176.106 -0.773 RESID 151 (E): CA 59.140 59.140 58.885 0.255 RESID 151 (E): CB 30.735 30.735 29.541 1.194 RESID 151 (E): H 9.142 9.142 8.905 0.237 RESID 152 (D): N 117.494 117.494 117.704 -0.210 RESID 152 (D): C 176.391 176.391 175.884 0.507 RESID 152 (D): CA 54.139 54.139 54.483 -0.344 RESID 152 (D): CB 41.920 41.920 41.480 0.440 RESID 152 (D): H 8.023 8.023 8.179 -0.156 RESID 153 (T): N 111.969 111.969 106.353 5.616 RESID 153 (T): C 175.964 175.964 174.725 1.239 RESID 153 (T): CA 61.894 61.894 62.047 -0.153 RESID 153 (T): CB 68.903 68.903 69.180 -0.277 RESID 153 (T): H 7.985 7.985 7.997 -0.012 RESID 154 (T): N 113.978 113.978 113.695 0.283 RESID 154 (T): C 175.000 175.000 175.088 -0.088 RESID 154 (T): CA 62.359 62.359 63.389 -1.030 RESID 154 (T): CB 69.210 69.210 68.554 0.656 RESID 154 (T): H 7.790 7.790 7.614 0.176 RESID 155 (G): N 108.411 108.411 114.337 -5.926 RESID 155 (G): C 174.702 174.702 172.410 2.292 RESID 155 (G): CA 44.737 44.737 44.815 -0.078 RESID 155 (G): H 7.639 7.639 7.944 -0.305 RESID 156 (E): N 118.666 118.666 120.424 -1.758 RESID 156 (E): C 173.571 173.571 177.877 -4.306 RESID 156 (E): CA 59.352 59.352 57.105 2.248 RESID 156 (E): CB 31.248 31.248 30.451 0.797 RESID 156 (E): H 8.606 8.606 8.708 -0.102 RESID 157 (A): N 118.664 118.664 123.517 -4.853 RESID 157 (A): C 177.727 177.727 178.479 -0.752 RESID 157 (A): CA 55.063 55.063 54.766 0.297 RESID 157 (A): CB 18.856 18.856 18.026 0.830 RESID 157 (A): H 8.159 8.159 8.521 -0.362 RESID 158 (C): N 114.681 114.681 114.935 -0.254 RESID 158 (C): C 179.972 179.972 173.728 6.244 RESID 158 (C): CA 57.585 57.585 59.454 -1.869 RESID 158 (C): CB 27.977 27.977 26.639 1.338 RESID 158 (C): H 7.973 7.973 8.248 -0.275 RESID 165 (A): N 122.416 122.416 128.178 -5.762 RESID 165 (A): C 176.743 176.743 177.728 -0.985 RESID 165 (A): CA 52.390 52.390 53.850 -1.460 RESID 165 (A): CB 20.486 20.486 19.333 1.153 RESID 165 (A): H 8.190 8.190 8.603 -0.413 RESID 166 (S): N 111.681 111.681 113.045 -1.364 RESID 166 (S): C 176.876 176.876 173.999 2.877 RESID 166 (S): CA 56.863 56.863 56.765 0.098 RESID 166 (S): CB 65.738 65.738 64.792 0.946 RESID 166 (S): H 7.690 7.690 7.751 -0.061 RESID 167 (K): N 121.655 121.655 119.009 2.646 RESID 167 (K): C 175.241 175.241 176.271 -1.030 RESID 167 (K): CA 55.297 55.297 57.115 -1.818 RESID 167 (K): CB 31.364 31.364 32.321 -0.957 RESID 167 (K): H 8.230 8.230 8.518 -0.288 RESID 168 (Q): N 117.832 117.832 117.871 -0.039 RESID 168 (Q): C 176.836 176.836 175.964 0.872 RESID 168 (Q): CA 57.366 57.366 56.302 1.064 RESID 168 (Q): CB 28.979 28.979 29.139 -0.160 RESID 168 (Q): H 8.134 8.134 8.236 -0.102 RESID 169 (R): N 117.052 117.052 119.545 -2.493 RESID 169 (R): C 175.946 175.946 174.940 1.006 RESID 169 (R): CA 52.885 52.885 54.464 -1.579 RESID 169 (R): CB 32.795 32.795 31.373 1.421 RESID 169 (R): H 7.209 7.209 7.856 -0.647 RESID 170 (S): N 114.335 114.335 114.745 -0.410 RESID 170 (S): C 174.387 174.387 173.460 0.927 RESID 170 (S): CA 56.976 56.976 56.611 0.365 RESID 170 (S): CB 66.348 66.348 66.305 0.043 RESID 170 (S): H 8.279 8.279 8.424 -0.145 RESID 171 (E): N 121.428 121.428 122.037 -0.609 RESID 171 (E): C 173.293 173.293 176.955 -3.662 RESID 171 (E): CA 58.658 58.658 57.474 1.184 RESID 171 (E): CB 28.693 28.693 28.560 0.133 RESID 171 (E): H 8.540 8.540 8.620 -0.080 RESID 172 (G): N 113.162 113.162 115.258 -2.096 RESID 172 (G): C 177.504 177.504 174.217 3.287 RESID 172 (G): CA 45.452 45.452 45.056 0.396 RESID 172 (G): H 8.676 8.676 9.042 -0.366 RESID 173 (E): N 119.545 119.545 121.203 -1.658 RESID 173 (E): C 173.311 173.311 176.094 -2.783 RESID 173 (E): CA 55.689 55.689 56.317 -0.628 RESID 173 (E): CB 31.204 31.204 30.896 0.308 RESID 173 (E): H 7.805 7.805 7.819 -0.014 RESID 174 (K): N 120.834 120.834 120.977 -0.143 RESID 174 (K): C 175.352 175.352 176.838 -1.486 RESID 174 (K): CA 57.207 57.207 56.944 0.263 RESID 174 (K): CB 34.185 34.185 32.917 1.268 RESID 174 (K): H 8.215 8.215 8.505 -0.290 RESID 175 (V): N 122.529 122.529 124.408 -1.879 RESID 175 (V): C 176.595 176.595 175.258 1.337 RESID 175 (V): CA 63.046 63.046 61.950 1.096 RESID 175 (V): CB 31.265 31.265 31.948 -0.683 RESID 175 (V): H 7.914 7.914 8.529 -0.615 RESID 176 (R): N 127.622 127.622 127.559 0.063 RESID 176 (R): C 175.742 175.742 176.891 -1.149 RESID 176 (R): CA 55.767 55.767 54.754 1.013 RESID 176 (R): CB 30.480 30.480 31.412 -0.932 RESID 176 (R): H 7.570 7.570 8.452 -0.882 RESID 177 (V): N 122.521 122.521 122.539 -0.018 RESID 177 (V): C 177.523 177.523 177.109 0.414 RESID 177 (V): CA 65.322 65.322 64.521 0.801 RESID 177 (V): CB 31.431 31.431 31.344 0.087 RESID 177 (V): H 8.276 8.276 7.957 0.319 RESID 179 (D): N 122.577 122.577 123.538 -0.961 RESID 179 (D): C 174.554 174.554 175.926 -1.372 RESID 179 (D): CA 54.687 54.687 55.104 -0.417 RESID 179 (D): CB 40.417 40.417 41.440 -1.023 RESID 179 (D): H 7.848 7.848 7.951 -0.103 RESID 180 (D): N 121.916 121.916 124.121 -2.205 RESID 180 (D): C 174.610 174.610 176.054 -1.444 RESID 180 (D): CA 54.379 54.379 55.191 -0.812 RESID 180 (D): CB 42.178 42.178 40.848 1.330 RESID 180 (D): H 8.521 8.521 8.526 -0.005 RESID 181 (L): N 121.499 121.499 123.394 -1.895 RESID 181 (L): C 175.166 175.166 176.844 -1.678 RESID 181 (L): CA 54.379 54.379 53.760 0.619 RESID 181 (L): CB 45.395 45.395 44.289 1.106 RESID 181 (L): H 9.782 9.782 9.029 0.753 RESID 185 (S): N 122.939 122.939 122.995 -0.056 RESID 185 (S): C 175.871 175.871 175.490 0.381 RESID 185 (S): CA 57.514 57.514 58.637 -1.123 RESID 185 (S): CB 62.772 62.772 63.264 -0.492 RESID 185 (S): H 9.183 9.183 8.995 0.188 RESID 186 (V): N 131.799 131.799 127.050 4.749 RESID 186 (V): C 177.226 177.226 177.411 -0.185 RESID 186 (V): CA 65.883 65.883 65.792 0.091 RESID 186 (V): CB 31.190 31.190 31.537 -0.346 RESID 186 (V): H 8.285 8.285 8.357 -0.072 RESID 187 (S): N 110.228 110.228 113.878 -3.650 RESID 187 (S): C 177.077 177.077 175.000 2.077 RESID 187 (S): CA 60.200 60.200 60.261 -0.061 RESID 187 (S): CB 62.264 62.264 63.594 -1.330 RESID 187 (S): H 7.000 7.000 7.772 -0.772 RESID 188 (S): N 115.022 115.022 114.691 0.331 RESID 188 (S): C 176.632 176.632 173.539 3.093 RESID 188 (S): CA 58.889 58.889 57.882 1.007 RESID 188 (S): CB 66.818 66.818 63.906 2.912 RESID 188 (S): H 7.886 7.886 7.895 -0.009 RESID 189 (E): N 118.477 118.477 118.824 -0.347 RESID 189 (E): C 175.000 175.000 174.782 0.218 RESID 189 (E): CA 58.562 58.562 57.995 0.567 RESID 189 (E): CB 27.420 27.420 27.267 0.153 RESID 189 (E): H 7.929 7.929 8.388 -0.459 RESID 190 (R): N 116.828 116.828 117.486 -0.658 RESID 190 (R): C 173.868 173.868 175.873 -2.005 RESID 190 (R): CA 54.238 54.238 54.588 -0.350 RESID 190 (R): CB 32.141 32.141 32.950 -0.809 RESID 190 (R): H 6.723 6.723 8.025 -1.302 RESID 191 (Y): N 118.733 118.733 121.030 -2.297 RESID 191 (Y): C 174.368 174.368 177.360 -2.992 RESID 191 (Y): CA 57.405 57.405 58.625 -1.220 RESID 191 (Y): CB 39.444 39.444 39.477 -0.033 RESID 191 (Y): H 8.912 8.912 9.009 -0.097 RESID 192 (L): N 123.460 123.460 124.591 -1.131 RESID 192 (L): C 176.753 176.753 176.081 0.672 RESID 192 (L): CA 57.061 57.061 54.192 2.869 RESID 192 (L): CB 41.351 41.351 40.590 0.761 RESID 192 (L): H 8.836 8.836 8.896 -0.060 RESID 193 (H): N 134.195 134.195 125.238 8.957 RESID 193 (H): C 178.766 178.766 174.448 4.318 RESID 193 (H): CA 56.349 56.349 56.082 0.267 RESID 193 (H): CB 31.613 31.613 31.868 -0.255 RESID 193 (H): H 10.227 10.227 8.903 1.324 RESID 194 (L): N 128.500 128.500 126.976 1.524 RESID 194 (L): C 170.268 170.268 175.205 -4.937 RESID 194 (L): CA 54.139 54.139 53.619 0.520 RESID 194 (L): CB 44.036 44.036 43.795 0.241 RESID 194 (L): H 7.784 7.784 7.543 0.241 RESID 195 (S): N 122.195 122.195 122.375 -0.180 RESID 195 (S): C 174.740 174.740 173.537 1.203 RESID 195 (S): CA 56.814 56.814 57.028 -0.214 RESID 195 (S): CB 66.260 66.260 65.947 0.313 RESID 195 (S): H 9.042 9.042 8.916 0.126 RESID 196 (Y): N 124.809 124.809 125.839 -1.030 RESID 196 (Y): C 172.439 172.439 175.738 -3.299 RESID 196 (Y): CA 57.019 57.019 56.747 0.272 RESID 196 (Y): CB 39.817 39.817 38.218 1.599 RESID 196 (Y): H 8.657 8.657 8.868 -0.211 RESID 197 (G): N 114.111 114.111 115.060 -0.949 RESID 197 (G): C 176.113 176.113 174.205 1.908 RESID 197 (G): CA 45.492 45.492 44.228 1.264 RESID 197 (G): H 8.030 8.030 8.122 -0.092 RESID 200 (S): N 113.158 113.158 115.607 -2.449 RESID 200 (S): C 172.661 172.661 171.818 0.843 RESID 200 (S): CA 56.890 56.890 57.215 -0.325 RESID 200 (S): CB 65.522 65.522 64.746 0.776 RESID 200 (S): H 6.893 6.893 7.459 -0.566 RESID 201 (W): N 122.521 122.521 120.039 2.482 RESID 201 (W): C 171.813 171.813 175.841 -4.028 RESID 201 (W): CA 56.990 56.990 56.107 0.883 RESID 201 (W): CB 31.501 31.501 32.063 -0.562 RESID 201 (W): H 8.243 8.243 8.190 0.053 RESID 202 (H): N 121.171 121.171 118.445 2.726 RESID 202 (H): C 173.805 173.805 173.289 0.516 RESID 202 (H): CA 55.169 55.169 54.958 0.211 RESID 202 (H): CB 32.254 32.254 34.540 -2.286 RESID 202 (H): H 9.383 9.383 9.439 -0.056 RESID 203 (V): N 119.943 119.943 120.400 -0.457 RESID 203 (V): C 172.439 172.439 174.059 -1.620 RESID 203 (V): CA 58.683 58.683 59.822 -1.139 RESID 203 (V): CB 33.957 33.957 34.268 -0.311 RESID 203 (V): H 8.649 8.649 8.853 -0.204 RESID 204 (D): N 127.907 127.907 126.790 1.117 RESID 204 (D): C 173.162 173.162 173.720 -0.558 RESID 204 (D): CA 53.545 53.545 52.710 0.835 RESID 204 (D): CB 42.169 42.169 44.351 -2.182 RESID 204 (D): H 9.822 9.822 8.928 0.894 RESID 205 (A): N 121.047 121.047 121.028 0.019 RESID 205 (A): C 172.754 172.754 176.217 -3.463 RESID 205 (A): CA 50.147 50.147 50.570 -0.423 RESID 205 (A): CB 19.642 19.642 19.491 0.151 RESID 205 (A): H 9.176 9.176 8.327 0.849 RESID 206 (A): N 127.318 127.318 125.606 1.712 RESID 206 (A): C 176.465 176.465 176.166 0.299 RESID 206 (A): CA 50.609 50.609 50.820 -0.211 RESID 206 (A): CB 23.819 23.819 21.693 2.126 RESID 206 (A): H 9.088 9.088 8.045 1.043 RESID 207 (F): N 117.878 117.878 117.096 0.782 RESID 207 (F): C 176.576 176.576 175.717 0.859 RESID 207 (F): CA 59.714 59.714 58.804 0.910 RESID 207 (F): CB 38.239 38.239 38.885 -0.646 RESID 207 (F): H 8.953 8.953 8.485 0.468 RESID 208 (Q): N 117.531 117.531 117.342 0.189 RESID 208 (Q): C 175.166 175.166 175.300 -0.134 RESID 208 (Q): CA 55.096 55.096 54.082 1.014 RESID 208 (Q): CB 30.437 30.437 30.825 -0.388 RESID 208 (Q): H 6.613 6.613 7.749 -1.136 RESID 209 (Q): N 117.318 117.318 122.493 -5.175 RESID 209 (Q): C 173.162 173.162 175.806 -2.644 RESID 209 (Q): CA 56.217 56.217 56.755 -0.538 RESID 209 (Q): CB 29.912 29.912 29.399 0.513 RESID 209 (Q): H 8.108 8.108 8.345 -0.237 RESID 210 (T): N 116.616 116.616 113.860 2.756 RESID 210 (T): C 176.150 176.150 172.697 3.453 RESID 210 (T): CA 62.848 62.848 61.459 1.389 RESID 210 (T): CB 73.244 73.244 70.198 3.046 RESID 210 (T): H 6.641 6.641 8.217 -1.576 RESID 211 (L): N 126.776 126.776 127.340 -0.564 RESID 211 (L): C 171.418 171.418 175.712 -4.294 RESID 211 (L): CA 55.012 55.012 54.803 0.209 RESID 211 (L): CB 41.627 41.627 42.300 -0.673 RESID 211 (L): H 8.418 8.418 8.409 0.009 RESID 212 (W): N 124.678 124.678 124.248 0.430 RESID 212 (W): C 175.742 175.742 175.698 0.044 RESID 212 (W): CA 56.052 56.052 55.657 0.395 RESID 212 (W): CB 31.169 31.169 32.914 -1.745 RESID 212 (W): H 9.462 9.462 9.114 0.348 RESID 213 (S): N 118.197 118.197 116.524 1.673 RESID 213 (S): C 175.575 175.575 174.248 1.327 RESID 213 (S): CA 57.141 57.141 56.389 0.751 RESID 213 (S): CB 64.800 64.800 63.479 1.321 RESID 213 (S): H 9.642 9.642 9.362 0.280 RESID 214 (V): N 125.581 125.581 130.300 -4.719 RESID 214 (V): C 174.183 174.183 174.724 -0.541 RESID 214 (V): CA 61.398 61.398 61.958 -0.560 RESID 214 (V): CB 32.502 32.502 31.822 0.680 RESID 214 (V): H 8.433 8.433 8.647 -0.214 RESID 215 (A): N 130.074 130.074 131.302 -1.228 RESID 215 (A): C 174.647 174.647 174.310 0.337 RESID 215 (A): CA 49.058 49.058 48.485 0.573 RESID 215 (A): CB 20.299 20.299 20.365 -0.066 RESID 215 (A): H 8.572 8.572 8.406 0.166 N HA C CA CB H RESID 14 (L): -1.224 ----- -0.470 -0.288 1.838 -0.750 RESID 15 (R): -0.085 ----- -1.498 1.602 1.220 0.477 RESID 16 (T): -3.315 ----- 0.322 0.219 -0.210 0.174 RESID 17 (D): -4.239 ----- 0.562 1.665 -0.446 0.433 RESID 18 (D): 0.462 ----- -0.155 1.097 -0.419 0.364 RESID 19 (E): -1.958 ----- -1.428 -1.132 0.290 -0.342 RESID 20 (V): -2.015 ----- 3.097 0.114 0.458 0.594 RESID 21 (V): -0.077 ----- -0.175 0.943 -0.623 -0.333 RESID 22 (L): 0.468 ----- -1.163 1.404 0.289 1.148 RESID 23 (Q): -2.378 ----- 0.241 -0.538 0.463 0.431 RESID 24 (C): -1.085 ----- 0.620 -0.539 -0.680 -0.174 RESID 25 (T): -3.456 ----- -1.246 -1.072 1.305 -0.115 RESID 26 (A): -1.085 ----- -2.328 0.607 1.482 -0.106 RESID 27 (T): -2.237 ----- -0.569 0.739 -1.132 -0.160 RESID 28 (I): 1.269 ----- -0.828 -0.966 -0.832 -0.194 RESID 29 (H): 0.301 ----- 0.999 -0.096 -0.405 0.678 RESID 31 (E): 0.984 ----- 1.192 -0.173 -0.625 0.271 RESID 32 (Q): -3.301 ----- 0.394 -0.165 -1.462 -0.121 RESID 33 (Q): 2.388 ----- 2.186 0.042 -0.965 0.002 RESID 34 (K): 3.806 ----- -1.113 0.546 -2.756 0.064 RESID 35 (L): 3.619 ----- -0.449 0.629 -1.104 0.328 RESID 36 (C): -0.197 ----- 0.698 1.792 1.328 0.282 RESID 37 (L): 3.352 ----- -1.247 0.915 0.650 -0.034 RESID 38 (A): -1.214 ----- -0.661 1.129 2.017 0.264 RESID 39 (A): -2.866 ----- -0.022 -0.134 -0.462 -0.880 RESID 40 (E): 1.741 ----- 0.204 1.431 -0.635 -0.122 RESID 41 (G): 1.840 ----- 3.206 0.392 ----- -0.333 RESID 43 (G): -0.235 ----- 1.582 -0.399 ----- -0.188 RESID 44 (N): -5.446 ----- -1.512 1.676 0.815 -0.609 RESID 45 (R): 3.703 ----- -0.495 -1.042 4.015 0.340 RESID 46 (L): 5.293 ----- -1.081 0.729 -0.249 0.796 RESID 47 (C): -0.586 ----- 2.123 -2.279 2.087 0.438 RESID 48 (F): -5.020 ----- -2.899 1.717 2.934 0.361 RESID 49 (L): 3.388 ----- 0.030 -0.398 -2.890 0.294 RESID 50 (E): 1.136 ----- 2.400 2.370 -3.110 0.374 RESID 51 (S): -2.686 ----- 1.554 0.248 0.031 -0.366 RESID 52 (T): -0.375 ----- -0.396 1.721 -1.005 -0.217 RESID 65 (C): -2.292 ----- 2.842 0.374 4.119 -0.070 RESID 66 (T): -4.588 ----- 6.932 -0.053 -0.060 -0.342 RESID 67 (F): 0.610 ----- 0.267 -0.468 -1.073 0.269 RESID 68 (V): 2.452 ----- -1.797 0.242 0.106 1.335 RESID 69 (L): -1.653 ----- -0.793 -1.497 0.301 -0.470 RESID 70 (E): 7.050 ----- -2.196 0.206 1.480 0.279 RESID 71 (Q): -6.672 ----- 0.940 -0.294 -0.110 -0.282 RESID 72 (S): -0.888 ----- 0.796 -0.350 0.201 -0.416 RESID 73 (L): 3.725 ----- -1.977 0.134 0.983 0.698 RESID 74 (S): 1.497 ----- 1.642 0.364 0.379 0.232 RESID 75 (V): -1.713 ----- -3.090 -0.298 -0.692 0.100 RESID 76 (R): -0.954 ----- 0.096 -0.282 -0.536 -0.203 RESID 77 (A): 1.233 ----- -1.171 0.181 0.157 0.133 RESID 78 (L): 0.892 ----- 2.255 0.780 -0.725 0.095 RESID 79 (Q): -0.595 ----- -0.523 0.005 -1.095 0.169 RESID 80 (E): -0.291 ----- 1.092 0.512 0.047 0.030 RESID 81 (M): 2.022 ----- -0.284 0.348 -0.118 -0.038 RESID 82 (L): 1.279 ----- 0.815 0.703 -0.924 0.588 RESID 83 (A): 0.483 ----- -0.053 -0.678 -0.325 -0.318 RESID 84 (N): 0.742 ----- 2.307 -1.220 0.967 -0.330 RESID 85 (T): 3.516 ----- -0.366 -0.169 0.910 0.516 RESID 86 (V): 1.436 ----- -2.389 -2.045 0.901 0.441 RESID 87 (E): 4.396 ----- -0.248 -0.183 -0.820 0.259 RESID 88 (K): 1.570 ----- -0.116 1.473 -1.021 0.727 RESID 89 (S): -6.565 ----- 1.332 -2.112 0.369 -0.796 RESID 90 (E): 4.140 ----- -1.999 0.743 -1.365 0.328 RESID 91 (G): 0.799 ----- 3.121 0.087 ----- 0.082 RESID 92 (Q): 1.183 ----- -1.209 0.559 -1.300 0.032 RESID 93 (V): 1.631 ----- 0.472 1.441 -1.850 0.115 RESID 94 (D): -1.065 ----- -0.751 -0.852 0.427 -0.089 RESID 95 (V): 2.149 ----- 0.906 2.563 -0.280 0.246 RESID 96 (E): 1.411 ----- 0.502 0.256 -0.768 -0.206 RESID 97 (K): 3.402 ----- 0.532 1.153 -0.537 -0.036 RESID 98 (W): 0.400 ----- 0.263 0.650 0.449 0.049 RESID 99 (K): -1.629 ----- -1.322 -0.657 0.198 -0.058 RESID 100 (F): 1.517 ----- 1.578 -0.180 -0.127 -0.282 RESID 101 (M): 0.422 ----- -0.056 -0.072 0.002 0.382 RESID 102 (M): 2.273 ----- 0.388 -1.264 -0.119 -0.362 RESID 103 (K): 0.385 ----- -1.346 -1.216 -0.400 -0.146 RESID 104 (T): -0.194 ----- 3.227 -1.709 0.536 -0.092 RESID 105 (A): 1.586 ----- -3.085 -0.520 0.080 0.107 RESID 106 (Q): 1.301 ----- 0.512 -0.084 -0.212 0.006 RESID 107 (G): 0.858 ----- 2.253 0.246 ----- 0.063 RESID 108 (G): -1.203 ----- -0.541 -0.289 ----- -0.002 RESID 109 (G): -1.939 ----- 1.740 -0.141 ----- 0.053 RESID 110 (H): 3.445 ----- -0.293 0.681 -4.299 0.108 RESID 111 (R): 4.146 ----- 0.288 -0.408 -1.384 -0.188 RESID 112 (T): 2.759 ----- 2.030 0.790 -0.348 0.199 RESID 113 (L): 3.737 ----- -1.140 2.171 -0.905 -0.308 RESID 114 (L): -3.348 ----- -1.464 -0.918 -1.937 -1.554 RESID 115 (Y): -2.113 ----- -0.338 1.799 -0.058 0.062 RESID 116 (G): 2.782 ----- 4.047 -0.073 ----- 0.499 RESID 117 (H): 0.550 ----- 1.619 0.222 2.043 0.353 RESID 118 (A): -5.680 ----- -2.337 -1.029 1.982 0.509 RESID 120 (L): -4.341 ----- -1.358 3.317 -4.498 0.472 RESID 121 (L): -8.169 ----- -4.350 -0.908 0.737 -0.047 RESID 122 (R): -1.440 ----- 1.012 0.393 1.221 0.286 RESID 123 (H): 3.977 ----- 0.245 -0.167 1.222 1.174 RESID 124 (S): 1.875 ----- 0.215 0.556 -0.025 0.054 RESID 125 (Y): -0.543 ----- 3.905 0.050 0.272 1.121 RESID 126 (S): -2.346 ----- 0.398 -0.549 0.790 -1.088 RESID 127 (G): 3.578 ----- 1.910 0.977 ----- -0.215 RESID 128 (M): -1.246 ----- -1.927 -1.296 2.042 0.026 RESID 129 (Y): 2.391 ----- -2.904 1.512 -0.355 0.498 RESID 130 (L): -1.683 ----- 0.192 -0.006 0.585 -0.745 RESID 131 (C): -0.737 ----- 4.434 -0.231 1.187 0.043 RESID 132 (C): -3.026 ----- -2.009 1.000 0.234 -0.029 RESID 133 (L): 2.729 ----- -3.863 0.322 -1.494 0.663 RESID 134 (S): -2.575 ----- 1.345 -0.182 1.199 -0.148 RESID 135 (T): -0.519 ----- -0.498 -0.567 0.487 -0.035 RESID 136 (S): -4.194 ----- -0.852 -3.390 1.075 -0.492 RESID 137 (R): 7.678 ----- -0.203 1.510 0.170 1.571 RESID 138 (S): 11.454 ----- 1.770 1.916 0.444 -0.780 RESID 140 (T): -3.233 ----- -0.806 0.058 -0.181 -0.088 RESID 141 (D): 0.735 ----- -0.421 -0.580 -0.587 -0.481 RESID 142 (K): -0.003 ----- -0.018 1.695 -2.796 0.194 RESID 143 (L): -1.745 ----- -0.806 -2.298 0.234 -0.335 RESID 144 (A): 6.746 ----- -0.487 0.131 0.737 0.053 RESID 145 (F): 1.883 ----- 1.355 -0.627 1.310 0.004 RESID 146 (D): -0.319 ----- 1.117 0.216 -0.711 -0.276 RESID 147 (V): -2.922 ----- -1.581 -0.650 1.943 -0.376 RESID 148 (G): -1.052 ----- 3.032 1.136 ----- -0.374 RESID 149 (L): 1.131 ----- -4.081 -0.347 -1.490 0.214 RESID 150 (Q): -1.140 ----- 1.283 -0.254 0.412 0.572 RESID 151 (E): -3.935 ----- -0.773 0.255 1.194 0.237 RESID 152 (D): -0.210 ----- 0.507 -0.344 0.440 -0.156 RESID 153 (T): 5.616 ----- 1.239 -0.153 -0.277 -0.012 RESID 154 (T): 0.283 ----- -0.088 -1.030 0.656 0.176 RESID 155 (G): -5.926 ----- 2.292 -0.078 ----- -0.305 RESID 156 (E): -1.758 ----- -4.306 2.248 0.797 -0.102 RESID 157 (A): -4.853 ----- -0.752 0.297 0.830 -0.362 RESID 158 (C): -0.254 ----- 6.244 -1.869 1.338 -0.275 RESID 165 (A): -5.762 ----- -0.985 -1.460 1.153 -0.413 RESID 166 (S): -1.364 ----- 2.877 0.098 0.946 -0.061 RESID 167 (K): 2.646 ----- -1.030 -1.818 -0.957 -0.288 RESID 168 (Q): -0.039 ----- 0.872 1.064 -0.160 -0.102 RESID 169 (R): -2.493 ----- 1.006 -1.579 1.421 -0.647 RESID 170 (S): -0.410 ----- 0.927 0.365 0.043 -0.145 RESID 171 (E): -0.609 ----- -3.662 1.184 0.133 -0.080 RESID 172 (G): -2.096 ----- 3.287 0.396 ----- -0.366 RESID 173 (E): -1.658 ----- -2.783 -0.628 0.308 -0.014 RESID 174 (K): -0.143 ----- -1.486 0.263 1.268 -0.290 RESID 175 (V): -1.879 ----- 1.337 1.096 -0.683 -0.615 RESID 176 (R): 0.063 ----- -1.149 1.013 -0.932 -0.882 RESID 177 (V): -0.018 ----- 0.414 0.801 0.087 0.319 RESID 179 (D): -0.961 ----- -1.372 -0.417 -1.023 -0.103 RESID 180 (D): -2.205 ----- -1.444 -0.812 1.330 -0.005 RESID 181 (L): -1.895 ----- -1.678 0.619 1.106 0.753 RESID 185 (S): -0.056 ----- 0.381 -1.123 -0.492 0.188 RESID 186 (V): 4.749 ----- -0.185 0.091 -0.346 -0.072 RESID 187 (S): -3.650 ----- 2.077 -0.061 -1.330 -0.772 RESID 188 (S): 0.331 ----- 3.093 1.007 2.912 -0.009 RESID 189 (E): -0.347 ----- 0.218 0.567 0.153 -0.459 RESID 190 (R): -0.658 ----- -2.005 -0.350 -0.809 -1.302 RESID 191 (Y): -2.297 ----- -2.992 -1.220 -0.033 -0.097 RESID 192 (L): -1.131 ----- 0.672 2.869 0.761 -0.060 RESID 193 (H): 8.957 ----- 4.318 0.267 -0.255 1.324 RESID 194 (L): 1.524 ----- -4.937 0.520 0.241 0.241 RESID 195 (S): -0.180 ----- 1.203 -0.214 0.313 0.126 RESID 196 (Y): -1.030 ----- -3.299 0.272 1.599 -0.211 RESID 197 (G): -0.949 ----- 1.908 1.264 ----- -0.092 RESID 200 (S): -2.449 ----- 0.843 -0.325 0.776 -0.566 RESID 201 (W): 2.482 ----- -4.028 0.883 -0.562 0.053 RESID 202 (H): 2.726 ----- 0.516 0.211 -2.286 -0.056 RESID 203 (V): -0.457 ----- -1.620 -1.139 -0.311 -0.204 RESID 204 (D): 1.117 ----- -0.558 0.835 -2.182 0.894 RESID 205 (A): 0.019 ----- -3.463 -0.423 0.151 0.849 RESID 206 (A): 1.712 ----- 0.299 -0.211 2.126 1.043 RESID 207 (F): 0.782 ----- 0.859 0.910 -0.646 0.468 RESID 208 (Q): 0.189 ----- -0.134 1.014 -0.388 -1.136 RESID 209 (Q): -5.175 ----- -2.644 -0.538 0.513 -0.237 RESID 210 (T): 2.756 ----- 3.453 1.389 3.046 -1.576 RESID 211 (L): -0.564 ----- -4.294 0.209 -0.673 0.009 RESID 212 (W): 0.430 ----- 0.044 0.395 -1.745 0.348 RESID 213 (S): 1.673 ----- 1.327 0.751 1.321 0.280 RESID 214 (V): -4.719 ----- -0.541 -0.560 0.680 -0.214 RESID 215 (A): -1.228 ----- 0.337 0.573 -0.066 0.166 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 175 Average Difference: 0.014 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.968 ppm Count: 175 Average Difference: -0.004 +/- 1.974 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 175 Average Difference: -0.141 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 163 Average Difference: -0.061 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 175 Average Difference: -0.012 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.184 0.817 RESID 13 (F): C 174.608 174.608 175.793 -1.185 RESID 13 (F): CA 56.445 56.445 56.007 0.438 RESID 13 (F): CB 41.650 41.650 41.997 -0.347 RESID 13 (F): H 8.209 8.209 8.216 -0.007 RESID 14 (L): N 122.475 122.475 123.750 -1.275 RESID 14 (L): C 175.630 175.630 176.071 -0.441 RESID 14 (L): CA 55.024 55.024 55.033 -0.009 RESID 14 (L): CB 43.987 43.987 42.041 1.946 RESID 14 (L): H 8.264 8.264 9.000 -0.736 RESID 15 (R): N 121.510 121.510 122.068 -0.558 RESID 15 (R): C 175.630 175.630 177.185 -1.555 RESID 15 (R): CA 54.007 54.007 52.509 1.498 RESID 15 (R): CB 34.536 34.536 32.782 1.754 RESID 15 (R): H 8.653 8.653 8.200 0.453 RESID 16 (T): N 110.840 110.840 113.639 -2.799 RESID 16 (T): C 175.946 175.946 175.671 0.275 RESID 16 (T): CA 62.950 62.950 62.938 0.012 RESID 16 (T): CB 69.276 69.276 69.715 -0.439 RESID 16 (T): H 8.815 8.815 8.634 0.181 RESID 17 (D): N 114.036 114.036 118.949 -4.913 RESID 17 (D): C 175.686 175.686 174.928 0.758 RESID 17 (D): CA 57.735 57.735 56.110 1.625 RESID 17 (D): CB 39.928 39.928 40.199 -0.271 RESID 17 (D): H 9.241 9.241 8.981 0.260 RESID 18 (D): N 122.062 122.062 122.200 -0.138 RESID 18 (D): C 175.946 175.946 175.798 0.148 RESID 18 (D): CA 56.214 56.214 55.243 0.971 RESID 18 (D): CB 40.985 40.985 41.345 -0.360 RESID 18 (D): H 8.035 8.035 7.648 0.387 RESID 19 (E): N 122.006 122.006 123.554 -1.548 RESID 19 (E): C 175.055 175.055 176.488 -1.433 RESID 19 (E): CA 55.262 55.262 56.293 -1.031 RESID 19 (E): CB 30.712 30.712 30.426 0.286 RESID 19 (E): H 8.274 8.274 8.588 -0.314 RESID 20 (V): N 118.214 118.214 120.392 -2.178 RESID 20 (V): C 176.855 176.855 173.737 3.118 RESID 20 (V): CA 59.054 59.054 58.947 0.107 RESID 20 (V): CB 36.780 36.780 36.341 0.439 RESID 20 (V): H 9.779 9.779 9.222 0.557 RESID 21 (V): N 115.443 115.443 115.407 0.036 RESID 21 (V): C 173.830 173.830 173.923 -0.093 RESID 21 (V): CA 60.308 60.308 59.435 0.873 RESID 21 (V): CB 34.625 34.625 35.376 -0.751 RESID 21 (V): H 8.167 8.167 8.533 -0.366 RESID 22 (L): N 128.072 128.072 127.467 0.605 RESID 22 (L): C 174.858 174.858 175.911 -1.053 RESID 22 (L): CA 55.656 55.656 54.162 1.494 RESID 22 (L): CB 42.545 42.545 42.171 0.374 RESID 22 (L): H 10.103 10.103 8.898 1.205 RESID 23 (Q): N 120.609 120.609 123.449 -2.840 RESID 23 (Q): C 175.500 175.500 174.869 0.631 RESID 23 (Q): CA 53.710 53.710 54.474 -0.764 RESID 23 (Q): CB 33.697 33.697 33.014 0.683 RESID 23 (Q): H 9.119 9.119 8.719 0.400 RESID 24 (C): N 118.659 118.659 121.981 -3.322 RESID 24 (C): C 174.443 174.443 173.111 1.332 RESID 24 (C): CA 55.261 55.261 56.301 -1.040 RESID 24 (C): CB 30.302 30.302 30.675 -0.373 RESID 24 (C): H 8.993 8.993 9.101 -0.108 RESID 25 (T): N 116.266 116.266 123.552 -7.286 RESID 25 (T): C 172.457 172.457 173.640 -1.183 RESID 25 (T): CA 61.858 61.858 63.157 -1.299 RESID 25 (T): CB 70.271 70.271 68.948 1.323 RESID 25 (T): H 8.480 8.480 8.551 -0.071 RESID 26 (A): N 129.739 129.739 131.545 -1.806 RESID 26 (A): C 172.717 172.717 175.207 -2.490 RESID 26 (A): CA 50.642 50.642 50.107 0.535 RESID 26 (A): CB 21.315 21.315 20.139 1.177 RESID 26 (A): H 8.590 8.590 8.706 -0.116 RESID 27 (T): N 116.574 116.574 118.181 -1.607 RESID 27 (T): C 173.181 173.181 173.812 -0.631 RESID 27 (T): CA 61.919 61.919 61.182 0.737 RESID 27 (T): CB 69.696 69.696 70.881 -1.185 RESID 27 (T): H 8.110 8.110 8.231 -0.121 RESID 28 (I): N 126.342 126.342 124.628 1.714 RESID 28 (I): C 173.793 173.793 174.454 -0.661 RESID 28 (I): CA 60.407 60.407 61.615 -1.208 RESID 28 (I): CB 39.536 39.536 40.109 -0.573 RESID 28 (I): H 8.483 8.483 8.580 -0.097 RESID 29 (H): N 126.364 126.364 124.948 1.416 RESID 29 (H): C 175.259 175.259 174.216 1.043 RESID 29 (H): CA 57.174 57.174 56.938 0.236 RESID 29 (H): CB 28.029 28.029 28.287 -0.258 RESID 29 (H): H 9.110 9.110 8.443 0.667 RESID 31 (E): N 120.962 120.962 119.281 1.681 RESID 31 (E): C 175.575 175.575 174.441 1.134 RESID 31 (E): CA 55.394 55.394 55.442 -0.048 RESID 31 (E): CB 31.576 31.576 32.088 -0.512 RESID 31 (E): H 8.047 8.047 7.727 0.320 RESID 32 (Q): N 123.171 123.171 126.366 -3.195 RESID 32 (Q): C 175.185 175.185 174.739 0.446 RESID 32 (Q): CA 54.496 54.496 54.553 -0.057 RESID 32 (Q): CB 30.054 30.054 31.696 -1.642 RESID 32 (Q): H 8.646 8.646 8.756 -0.110 RESID 33 (Q): N 123.530 123.530 119.716 3.814 RESID 33 (Q): C 175.667 175.667 173.474 2.193 RESID 33 (Q): CA 54.616 54.616 54.687 -0.071 RESID 33 (Q): CB 31.748 31.748 32.713 -0.965 RESID 33 (Q): H 8.839 8.839 8.733 0.106 RESID 34 (K): N 124.601 124.601 120.343 4.258 RESID 34 (K): C 173.812 173.812 175.054 -1.242 RESID 34 (K): CA 55.755 55.755 55.169 0.586 RESID 34 (K): CB 32.712 32.712 35.977 -3.265 RESID 34 (K): H 8.589 8.589 8.286 0.303 RESID 35 (L): N 126.071 126.071 122.736 3.335 RESID 35 (L): C 175.445 175.445 175.512 -0.067 RESID 35 (L): CA 53.347 53.347 53.086 0.261 RESID 35 (L): CB 44.943 44.943 46.031 -1.088 RESID 35 (L): H 8.794 8.794 8.416 0.378 RESID 36 (C): N 118.373 118.373 121.952 -3.579 RESID 36 (C): C 176.057 176.057 174.580 1.477 RESID 36 (C): CA 57.174 57.174 56.694 0.480 RESID 36 (C): CB 30.306 30.306 29.664 0.642 RESID 36 (C): H 9.042 9.042 8.620 0.422 RESID 37 (L): N 129.256 129.256 128.885 0.371 RESID 37 (L): C 174.090 174.090 174.969 -0.879 RESID 37 (L): CA 56.349 56.349 55.415 0.934 RESID 37 (L): CB 42.689 42.689 42.545 0.144 RESID 37 (L): H 8.811 8.811 8.822 -0.011 RESID 38 (A): N 127.229 127.229 128.460 -1.231 RESID 38 (A): C 174.517 174.517 175.096 -0.579 RESID 38 (A): CA 50.609 50.609 49.393 1.216 RESID 38 (A): CB 24.141 24.141 22.403 1.738 RESID 38 (A): H 8.879 8.879 8.724 0.155 RESID 39 (A): N 117.076 117.076 120.668 -3.592 RESID 39 (A): C 174.665 174.665 174.724 -0.059 RESID 39 (A): CA 51.500 51.500 51.568 -0.068 RESID 39 (A): CB 20.996 20.996 21.539 -0.543 RESID 39 (A): H 6.837 6.837 7.716 -0.879 RESID 40 (E): N 119.966 119.966 118.675 1.291 RESID 40 (E): C 176.205 176.205 176.341 -0.136 RESID 40 (E): CA 55.950 55.950 54.990 0.960 RESID 40 (E): CB 31.836 31.836 32.586 -0.750 RESID 40 (E): H 8.413 8.413 8.496 -0.083 RESID 41 (G): N 108.646 108.646 109.254 -0.608 RESID 41 (G): C 176.892 176.892 173.720 3.172 RESID 41 (G): CA 45.628 45.628 45.447 0.181 RESID 41 (G): H 8.463 8.463 8.993 -0.530 RESID 43 (G): N 109.557 109.557 113.060 -3.503 RESID 43 (G): C 176.465 176.465 174.527 1.938 RESID 43 (G): CA 45.397 45.397 45.392 0.005 RESID 43 (G): H 8.510 8.510 7.862 0.648 RESID 44 (N): N 116.850 116.850 122.182 -5.332 RESID 44 (N): C 173.830 173.830 175.375 -1.545 RESID 44 (N): CA 54.184 54.184 52.795 1.389 RESID 44 (N): CB 38.252 38.252 38.192 0.060 RESID 44 (N): H 8.028 8.028 8.751 -0.723 RESID 45 (R): N 118.226 118.226 115.883 2.343 RESID 45 (R): C 174.072 174.072 174.279 -0.207 RESID 45 (R): CA 56.077 56.077 57.128 -1.051 RESID 45 (R): CB 31.231 31.231 27.343 3.888 RESID 45 (R): H 7.759 7.759 7.519 0.240 RESID 46 (L): N 124.643 124.643 118.895 5.748 RESID 46 (L): C 176.447 176.447 177.132 -0.685 RESID 46 (L): CA 54.667 54.667 54.172 0.495 RESID 46 (L): CB 42.605 42.605 43.095 -0.490 RESID 46 (L): H 8.695 8.695 7.672 1.023 RESID 47 (C): N 119.241 119.241 120.632 -1.391 RESID 47 (C): C 176.651 176.651 174.976 1.675 RESID 47 (C): CA 55.885 55.885 59.081 -3.196 RESID 47 (C): CB 31.112 31.112 26.966 4.146 RESID 47 (C): H 9.007 9.007 8.599 0.408 RESID 48 (F): N 114.081 114.081 118.206 -4.125 RESID 48 (F): C 170.342 170.342 173.021 -2.679 RESID 48 (F): CA 57.405 57.405 55.948 1.457 RESID 48 (F): CB 43.263 43.263 40.280 2.983 RESID 48 (F): H 8.647 8.647 8.529 0.118 RESID 49 (L): N 122.287 122.287 119.269 3.018 RESID 49 (L): C 176.236 176.236 176.436 -0.200 RESID 49 (L): CA 53.285 53.285 53.719 -0.434 RESID 49 (L): CB 42.907 42.907 45.873 -2.966 RESID 49 (L): H 9.108 9.108 8.856 0.252 RESID 50 (E): N 123.206 123.206 121.666 1.540 RESID 50 (E): C 177.671 177.671 175.211 2.460 RESID 50 (E): CA 57.084 57.084 54.734 2.350 RESID 50 (E): CB 30.123 30.123 32.415 -2.292 RESID 50 (E): H 8.834 8.834 8.545 0.289 RESID 51 (S): N 118.500 118.500 121.279 -2.779 RESID 51 (S): C 176.706 176.706 175.187 1.519 RESID 51 (S): CA 58.560 58.560 58.035 0.525 RESID 51 (S): CB 63.979 63.979 63.482 0.497 RESID 51 (S): H 8.461 8.461 8.902 -0.441 RESID 52 (T): N 116.205 116.205 119.665 -3.460 RESID 52 (T): C 174.808 174.808 174.905 -0.097 RESID 52 (T): CA 61.891 61.891 60.650 1.241 RESID 52 (T): CB 70.076 70.076 70.794 -0.718 RESID 52 (T): H 8.199 8.199 8.315 -0.116 RESID 65 (C): N 117.553 117.553 120.023 -2.470 RESID 65 (C): C 176.948 176.948 174.307 2.641 RESID 65 (C): CA 57.900 57.900 56.374 1.526 RESID 65 (C): CB 30.290 30.290 26.864 3.426 RESID 65 (C): H 7.539 7.539 7.637 -0.098 RESID 66 (T): N 113.614 113.614 119.237 -5.623 RESID 66 (T): C 180.325 180.325 173.417 6.908 RESID 66 (T): CA 63.399 63.399 64.190 -0.791 RESID 66 (T): CB 69.281 69.281 69.059 0.222 RESID 66 (T): H 6.851 6.851 7.284 -0.433 RESID 67 (F): N 126.248 126.248 124.946 1.302 RESID 67 (F): C 174.424 174.424 174.181 0.243 RESID 67 (F): CA 56.184 56.184 56.774 -0.590 RESID 67 (F): CB 43.291 43.291 44.410 -1.119 RESID 67 (F): H 9.603 9.603 9.311 0.292 RESID 68 (V): N 121.310 121.310 118.894 2.416 RESID 68 (V): C 173.719 173.719 175.577 -1.858 RESID 68 (V): CA 60.935 60.935 60.653 0.282 RESID 68 (V): CB 34.522 34.522 34.538 -0.016 RESID 68 (V): H 9.968 9.968 8.641 1.327 RESID 69 (L): N 127.011 127.011 128.534 -1.523 RESID 69 (L): C 177.152 177.152 177.992 -0.840 RESID 69 (L): CA 53.083 53.083 54.476 -1.393 RESID 69 (L): CB 39.652 39.652 39.391 0.261 RESID 69 (L): H 8.135 8.135 8.743 -0.608 RESID 70 (E): N 129.683 129.683 121.460 8.223 RESID 70 (E): C 174.869 174.869 176.834 -1.965 RESID 70 (E): CA 59.747 59.747 59.163 0.584 RESID 70 (E): CB 31.291 31.291 29.909 1.382 RESID 70 (E): H 8.654 8.654 8.377 0.277 RESID 71 (Q): N 110.287 110.287 116.883 -6.596 RESID 71 (Q): C 176.094 176.094 174.971 1.123 RESID 71 (Q): CA 54.030 54.030 54.509 -0.479 RESID 71 (Q): CB 33.112 33.112 32.835 0.277 RESID 71 (Q): H 7.318 7.318 7.635 -0.317 RESID 72 (S): N 116.205 116.205 117.810 -1.605 RESID 72 (S): C 174.035 174.035 173.385 0.650 RESID 72 (S): CA 58.132 58.132 58.379 -0.247 RESID 72 (S): CB 64.295 64.295 63.482 0.813 RESID 72 (S): H 8.380 8.380 8.816 -0.436 RESID 73 (L): N 127.858 127.858 126.024 1.834 RESID 73 (L): C 173.701 173.701 175.753 -2.052 RESID 73 (L): CA 53.347 53.347 53.280 0.067 RESID 73 (L): CB 45.926 45.926 45.388 0.538 RESID 73 (L): H 9.532 9.532 8.838 0.694 RESID 74 (S): N 115.724 115.724 114.654 1.070 RESID 74 (S): C 177.541 177.541 175.926 1.615 RESID 74 (S): CA 57.905 57.905 57.504 0.401 RESID 74 (S): CB 63.901 63.901 63.509 0.392 RESID 74 (S): H 8.240 8.240 8.066 0.174 RESID 75 (V): N 122.994 122.994 124.685 -1.691 RESID 75 (V): C 174.610 174.610 177.700 -3.090 RESID 75 (V): CA 67.104 67.104 67.383 -0.279 RESID 75 (V): CB 30.953 30.953 31.598 -0.645 RESID 75 (V): H 9.056 9.056 8.943 0.113 RESID 76 (R): N 119.193 119.193 119.935 -0.742 RESID 76 (R): C 178.228 178.228 177.936 0.292 RESID 76 (R): CA 59.087 59.087 59.449 -0.362 RESID 76 (R): CB 29.280 29.280 29.759 -0.479 RESID 76 (R): H 8.137 8.137 8.348 -0.211 RESID 77 (A): N 122.977 122.977 121.792 1.185 RESID 77 (A): C 178.506 178.506 179.659 -1.153 RESID 77 (A): CA 54.926 54.926 54.728 0.198 RESID 77 (A): CB 18.231 18.231 18.075 0.156 RESID 77 (A): H 7.699 7.699 7.534 0.165 RESID 78 (L): N 121.115 121.115 120.224 0.891 RESID 78 (L): C 180.640 180.640 178.387 2.253 RESID 78 (L): CA 57.985 57.985 57.400 0.585 RESID 78 (L): CB 40.522 40.522 41.238 -0.716 RESID 78 (L): H 8.303 8.303 8.298 0.005 RESID 79 (Q): N 116.873 116.873 117.361 -0.488 RESID 79 (Q): C 177.875 177.875 178.382 -0.507 RESID 79 (Q): CA 59.069 59.069 59.160 -0.091 RESID 79 (Q): CB 27.254 27.254 28.345 -1.091 RESID 79 (Q): H 8.390 8.390 8.242 0.148 RESID 80 (E): N 120.455 120.455 120.842 -0.387 RESID 80 (E): C 179.749 179.749 178.787 0.962 RESID 80 (E): CA 59.413 59.413 59.332 0.081 RESID 80 (E): CB 29.142 29.142 29.540 -0.398 RESID 80 (E): H 7.942 7.942 7.943 -0.001 RESID 81 (M): N 120.541 120.541 118.485 2.056 RESID 81 (M): C 178.599 178.599 178.984 -0.385 RESID 81 (M): CA 59.665 59.665 59.187 0.478 RESID 81 (M): CB 32.534 32.534 32.699 -0.165 RESID 81 (M): H 7.870 7.870 8.074 -0.204 RESID 82 (L): N 119.662 119.662 118.201 1.461 RESID 82 (L): C 179.638 179.638 178.652 0.986 RESID 82 (L): CA 57.669 57.669 56.961 0.709 RESID 82 (L): CB 40.783 40.783 41.656 -0.873 RESID 82 (L): H 8.488 8.488 7.946 0.542 RESID 83 (A): N 120.827 120.827 120.395 0.432 RESID 83 (A): C 179.323 179.323 179.917 -0.594 RESID 83 (A): CA 54.073 54.073 54.499 -0.426 RESID 83 (A): CB 18.326 18.326 18.726 -0.400 RESID 83 (A): H 7.704 7.704 7.948 -0.244 RESID 84 (N): N 115.853 115.853 114.965 0.888 RESID 84 (N): C 178.944 178.944 176.031 2.913 RESID 84 (N): CA 54.167 54.167 55.218 -1.052 RESID 84 (N): CB 39.465 39.465 38.326 1.139 RESID 84 (N): H 7.729 7.729 8.096 -0.367 RESID 85 (T): N 112.611 112.611 107.876 4.735 RESID 85 (T): C 175.569 175.569 175.169 0.400 RESID 85 (T): CA 63.086 63.086 63.099 -0.013 RESID 85 (T): CB 70.071 70.071 68.456 1.615 RESID 85 (T): H 7.698 7.698 7.172 0.526 RESID 86 (V): N 121.812 121.812 120.181 1.631 RESID 86 (V): C 174.573 174.573 176.168 -1.595 RESID 86 (V): CA 62.811 62.811 63.858 -1.047 RESID 86 (V): CB 32.730 32.730 31.955 0.775 RESID 86 (V): H 7.874 7.874 7.350 0.524 RESID 87 (E): N 124.330 124.330 119.753 4.577 RESID 87 (E): C 176.280 176.280 175.303 0.977 RESID 87 (E): CA 56.877 56.877 55.325 1.552 RESID 87 (E): CB 29.852 29.852 30.824 -0.972 RESID 87 (E): H 8.403 8.403 7.707 0.696 RESID 88 (K): N 122.065 122.065 123.953 -1.888 RESID 88 (K): C 176.966 176.966 175.064 1.902 RESID 88 (K): CA 56.799 56.799 57.336 -0.537 RESID 88 (K): CB 32.597 32.597 32.134 0.463 RESID 88 (K): H 8.330 8.330 8.592 -0.262 RESID 89 (S): N 116.192 116.192 113.291 2.901 RESID 89 (S): C 176.865 176.865 173.093 3.772 RESID 89 (S): CA 59.008 59.008 59.014 -0.006 RESID 89 (S): CB 63.765 63.765 62.966 0.799 RESID 89 (S): H 8.247 8.247 8.336 -0.089 RESID 90 (E): N 122.006 122.006 122.563 -0.557 RESID 90 (E): C 174.702 174.702 176.581 -1.879 RESID 90 (E): CA 57.231 57.231 55.770 1.461 RESID 90 (E): CB 29.442 29.442 31.304 -1.862 RESID 90 (E): H 8.560 8.560 8.174 0.386 RESID 91 (G): N 110.052 110.052 109.281 0.771 RESID 91 (G): C 177.170 177.170 174.797 2.373 RESID 91 (G): CA 45.634 45.634 45.296 0.338 RESID 91 (G): H 8.358 8.358 8.579 -0.221 RESID 92 (Q): N 120.053 120.053 119.274 0.779 RESID 92 (Q): C 173.905 173.905 175.219 -1.314 RESID 92 (Q): CA 55.261 55.261 56.825 -1.563 RESID 92 (Q): CB 29.573 29.573 29.167 0.406 RESID 92 (Q): H 8.075 8.075 8.520 -0.445 RESID 93 (V): N 123.434 123.434 118.926 4.508 RESID 93 (V): C 175.667 175.667 175.751 -0.084 RESID 93 (V): CA 62.914 62.914 62.230 0.684 RESID 93 (V): CB 32.629 32.629 32.165 0.464 RESID 93 (V): H 8.370 8.370 7.533 0.837 RESID 94 (D): N 125.761 125.761 124.641 1.120 RESID 94 (D): C 175.704 175.704 175.215 0.489 RESID 94 (D): CA 53.743 53.743 53.870 -0.127 RESID 94 (D): CB 40.771 40.771 39.965 0.806 RESID 94 (D): H 8.550 8.550 8.505 0.045 RESID 95 (V): N 125.064 125.064 121.297 3.767 RESID 95 (V): C 176.465 176.465 176.391 0.074 RESID 95 (V): CA 65.487 65.487 63.077 2.410 RESID 95 (V): CB 31.773 31.773 31.623 0.150 RESID 95 (V): H 8.300 8.300 7.572 0.728 RESID 96 (E): N 120.880 120.880 121.555 -0.675 RESID 96 (E): C 177.523 177.523 177.557 -0.034 RESID 96 (E): CA 59.157 59.157 58.986 0.171 RESID 96 (E): CB 28.575 28.575 29.488 -0.913 RESID 96 (E): H 8.297 8.297 8.500 -0.203 RESID 97 (K): N 121.943 121.943 118.652 3.291 RESID 97 (K): C 179.434 179.434 178.376 1.058 RESID 97 (K): CA 59.186 59.186 57.675 1.511 RESID 97 (K): CB 32.036 32.036 31.808 0.227 RESID 97 (K): H 7.979 7.979 8.090 -0.111 RESID 98 (W): N 121.420 121.420 121.886 -0.466 RESID 98 (W): C 178.673 178.673 178.118 0.555 RESID 98 (W): CA 60.176 60.176 59.311 0.865 RESID 98 (W): CB 29.340 29.340 28.776 0.564 RESID 98 (W): H 8.202 8.202 8.284 -0.082 RESID 99 (K): N 118.236 118.236 118.835 -0.599 RESID 99 (K): C 177.374 177.374 178.947 -1.573 RESID 99 (K): CA 59.812 59.812 60.035 -0.223 RESID 99 (K): CB 32.042 32.042 31.873 0.169 RESID 99 (K): H 8.346 8.346 8.506 -0.160 RESID 100 (F): N 120.365 120.365 120.759 -0.394 RESID 100 (F): C 179.193 179.193 177.308 1.885 RESID 100 (F): CA 60.902 60.902 61.167 -0.265 RESID 100 (F): CB 38.875 38.875 39.271 -0.396 RESID 100 (F): H 7.916 7.916 7.648 0.268 RESID 101 (M): N 121.837 121.837 121.436 0.401 RESID 101 (M): C 178.172 178.172 178.242 -0.070 RESID 101 (M): CA 58.625 58.625 58.020 0.605 RESID 101 (M): CB 32.081 32.081 32.570 -0.489 RESID 101 (M): H 8.393 8.393 8.233 0.160 RESID 102 (M): N 119.901 119.901 117.351 2.550 RESID 102 (M): C 178.655 178.655 178.154 0.501 RESID 102 (M): CA 57.867 57.867 59.143 -1.276 RESID 102 (M): CB 32.414 32.414 32.431 -0.017 RESID 102 (M): H 8.174 8.174 8.568 -0.394 RESID 103 (K): N 120.555 120.555 120.402 0.153 RESID 103 (K): C 177.857 177.857 179.010 -1.153 RESID 103 (K): CA 58.592 58.592 59.982 -1.390 RESID 103 (K): CB 31.816 31.816 32.315 -0.499 RESID 103 (K): H 7.899 7.899 8.042 -0.143 RESID 104 (T): N 115.450 115.450 112.398 3.052 RESID 104 (T): C 179.267 179.267 176.437 2.830 RESID 104 (T): CA 64.914 64.914 65.510 -0.596 RESID 104 (T): CB 69.103 69.103 68.353 0.750 RESID 104 (T): H 7.895 7.895 7.996 -0.101 RESID 105 (A): N 124.862 124.862 123.619 1.243 RESID 105 (A): C 176.057 176.057 178.542 -2.485 RESID 105 (A): CA 54.106 54.106 54.578 -0.472 RESID 105 (A): CB 18.493 18.493 18.095 0.398 RESID 105 (A): H 7.896 7.896 7.952 -0.056 RESID 106 (Q): N 117.285 117.285 117.580 -0.295 RESID 106 (Q): C 178.655 178.655 178.674 -0.019 RESID 106 (Q): CA 56.913 56.913 57.154 -0.241 RESID 106 (Q): CB 29.148 29.148 29.041 0.107 RESID 106 (Q): H 7.944 7.944 7.910 0.034 RESID 107 (G): N 107.494 107.494 107.174 0.320 RESID 107 (G): C 177.597 177.597 175.029 2.568 RESID 107 (G): CA 45.975 45.975 45.331 0.644 RESID 107 (G): H 7.852 7.852 7.924 -0.072 RESID 108 (G): N 109.642 109.642 109.280 0.362 RESID 108 (G): C 174.740 174.740 173.062 1.678 RESID 108 (G): CA 45.151 45.151 44.832 0.319 RESID 108 (G): H 8.313 8.313 7.847 0.466 RESID 109 (G): N 108.058 108.058 107.130 0.928 RESID 109 (G): C 174.313 174.313 172.683 1.630 RESID 109 (G): CA 44.659 44.659 44.686 -0.027 RESID 109 (G): H 8.059 8.059 7.574 0.485 RESID 110 (H): N 118.432 118.432 118.696 -0.264 RESID 110 (H): C 173.348 173.348 175.061 -1.713 RESID 110 (H): CA 55.590 55.590 56.551 -0.961 RESID 110 (H): CB 28.502 28.502 31.179 -2.677 RESID 110 (H): H 8.261 8.261 8.502 -0.241 RESID 111 (R): N 122.052 122.052 117.559 4.493 RESID 111 (R): C 174.908 174.908 174.849 0.059 RESID 111 (R): CA 55.233 55.233 55.265 -0.032 RESID 111 (R): CB 31.125 31.125 32.709 -1.584 RESID 111 (R): H 8.597 8.597 8.798 -0.201 RESID 112 (T): N 120.248 120.248 118.252 1.996 RESID 112 (T): C 176.447 176.447 174.544 1.903 RESID 112 (T): CA 63.723 63.723 63.037 0.686 RESID 112 (T): CB 68.984 68.984 69.433 -0.449 RESID 112 (T): H 8.577 8.577 8.355 0.222 RESID 113 (L): N 130.382 130.382 125.890 4.492 RESID 113 (L): C 174.294 174.294 175.272 -0.978 RESID 113 (L): CA 56.791 56.791 54.840 1.951 RESID 113 (L): CB 41.705 41.705 42.759 -1.054 RESID 113 (L): H 8.515 8.515 8.764 -0.249 RESID 114 (L): N 118.829 118.829 122.250 -3.421 RESID 114 (L): C 175.278 175.278 176.684 -1.406 RESID 114 (L): CA 51.667 51.667 52.547 -0.880 RESID 114 (L): CB 42.454 42.454 44.164 -1.710 RESID 114 (L): H 6.454 6.454 8.096 -1.642 RESID 115 (Y): N 119.059 119.059 121.379 -2.320 RESID 115 (Y): C 177.152 177.152 177.360 -0.208 RESID 115 (Y): CA 62.452 62.452 60.711 1.741 RESID 115 (Y): CB 38.058 38.058 37.974 0.084 RESID 115 (Y): H 8.797 8.797 8.711 0.086 RESID 116 (G): N 115.795 115.795 113.287 2.508 RESID 116 (G): C 178.061 178.061 173.953 4.108 RESID 116 (G): CA 45.100 45.100 45.101 -0.001 RESID 116 (G): H 9.672 9.672 9.146 0.526 RESID 117 (H): N 122.193 122.193 121.589 0.604 RESID 117 (H): C 175.463 175.463 173.805 1.658 RESID 117 (H): CA 56.119 56.119 55.774 0.345 RESID 117 (H): CB 32.293 32.293 30.372 1.921 RESID 117 (H): H 8.113 8.113 7.851 0.262 RESID 118 (A): N 120.893 120.893 126.526 -5.633 RESID 118 (A): C 173.775 173.775 176.119 -2.344 RESID 118 (A): CA 50.378 50.378 51.413 -1.035 RESID 118 (A): CB 21.646 21.646 19.632 2.014 RESID 118 (A): H 9.458 9.458 8.954 0.504 RESID 120 (L): N 119.631 119.631 124.081 -4.450 RESID 120 (L): C 173.367 173.367 174.762 -1.395 RESID 120 (L): CA 56.217 56.217 52.907 3.309 RESID 120 (L): CB 39.519 39.519 43.998 -4.479 RESID 120 (L): H 8.746 8.746 8.268 0.478 RESID 121 (L): N 118.900 118.900 126.978 -8.078 RESID 121 (L): C 171.400 171.400 175.769 -4.369 RESID 121 (L): CA 52.852 52.852 53.706 -0.854 RESID 121 (L): CB 43.452 43.452 42.779 0.673 RESID 121 (L): H 8.590 8.590 8.628 -0.038 RESID 122 (R): N 123.588 123.588 124.988 -1.400 RESID 122 (R): C 176.465 176.465 175.513 0.952 RESID 122 (R): CA 54.403 54.403 53.983 0.420 RESID 122 (R): CB 32.897 32.897 31.684 1.213 RESID 122 (R): H 9.077 9.077 8.857 0.220 RESID 123 (H): N 131.440 131.440 128.037 3.403 RESID 123 (H): C 175.704 175.704 175.724 -0.020 RESID 123 (H): CA 56.637 56.637 56.786 -0.149 RESID 123 (H): CB 31.261 31.261 30.090 1.171 RESID 123 (H): H 9.622 9.622 8.549 1.073 RESID 124 (S): N 127.024 127.024 124.747 2.277 RESID 124 (S): C 175.686 175.686 175.802 -0.116 RESID 124 (S): CA 62.010 62.010 62.238 -0.228 RESID 124 (S): CB 62.912 62.912 63.072 -0.160 RESID 124 (S): H 7.840 7.840 7.848 -0.008 RESID 125 (Y): N 119.708 119.708 120.483 -0.775 RESID 125 (Y): C 180.696 180.696 176.900 3.796 RESID 125 (Y): CA 60.903 60.903 60.542 0.360 RESID 125 (Y): CB 38.744 38.744 38.455 0.290 RESID 125 (Y): H 8.746 8.746 7.453 1.293 RESID 126 (S): N 110.333 110.333 112.417 -2.084 RESID 126 (S): C 176.543 176.543 176.085 0.458 RESID 126 (S): CA 59.366 59.366 59.302 0.064 RESID 126 (S): CB 65.282 65.282 64.643 0.639 RESID 126 (S): H 7.004 7.004 7.955 -0.951 RESID 127 (G): N 113.322 113.322 110.275 3.047 RESID 127 (G): C 176.428 176.428 174.468 1.960 RESID 127 (G): CA 46.064 46.064 45.390 0.674 RESID 127 (G): H 8.181 8.181 8.369 -0.188 RESID 128 (M): N 118.598 118.598 119.503 -0.905 RESID 128 (M): C 173.200 173.200 175.132 -1.932 RESID 128 (M): CA 55.429 55.429 56.577 -1.148 RESID 128 (M): CB 35.988 35.988 34.212 1.776 RESID 128 (M): H 7.551 7.551 7.483 0.068 RESID 129 (Y): N 116.715 116.715 114.479 2.236 RESID 129 (Y): C 172.884 172.884 175.824 -2.940 RESID 129 (Y): CA 58.658 58.658 57.158 1.500 RESID 129 (Y): CB 40.914 40.914 41.228 -0.314 RESID 129 (Y): H 8.923 8.923 8.571 0.352 RESID 130 (L): N 123.061 123.061 125.652 -2.591 RESID 130 (L): C 176.677 176.677 176.748 -0.071 RESID 130 (L): CA 56.311 56.311 56.253 0.058 RESID 130 (L): CB 42.909 42.909 42.350 0.559 RESID 130 (L): H 8.236 8.236 8.925 -0.689 RESID 131 (C): N 126.618 126.618 124.312 2.306 RESID 131 (C): C 177.616 177.616 173.307 4.309 RESID 131 (C): CA 57.028 57.028 55.919 1.109 RESID 131 (C): CB 32.339 32.339 31.387 0.952 RESID 131 (C): H 9.516 9.516 9.458 0.058 RESID 132 (C): N 124.860 124.860 123.629 1.231 RESID 132 (C): C 172.309 172.309 174.471 -2.162 RESID 132 (C): CA 59.436 59.436 57.322 2.114 RESID 132 (C): CB 27.383 27.383 26.285 1.098 RESID 132 (C): H 8.142 8.142 8.217 -0.075 RESID 133 (L): N 131.382 131.382 128.572 2.810 RESID 133 (L): C 174.035 174.035 177.849 -3.814 RESID 133 (L): CA 54.799 54.799 54.299 0.500 RESID 133 (L): CB 41.109 41.109 42.874 -1.765 RESID 133 (L): H 9.008 9.008 8.510 0.498 RESID 134 (S): N 112.103 112.103 113.304 -1.201 RESID 134 (S): C 175.519 175.519 174.353 1.166 RESID 134 (S): CA 58.320 58.320 58.640 -0.320 RESID 134 (S): CB 63.979 63.979 62.995 0.984 RESID 134 (S): H 8.229 8.229 8.247 -0.018 RESID 135 (T): N 111.693 111.693 112.293 -0.600 RESID 135 (T): C 174.535 174.535 175.021 -0.486 RESID 135 (T): CA 60.703 60.703 60.835 -0.132 RESID 135 (T): CB 70.624 70.624 70.353 0.271 RESID 135 (T): H 7.292 7.292 7.510 -0.218 RESID 136 (S): N 117.260 117.260 122.651 -5.391 RESID 136 (S): C 173.478 173.478 174.700 -1.222 RESID 136 (S): CA 57.537 57.537 62.279 -4.742 RESID 136 (S): CB 64.593 64.593 63.798 0.795 RESID 136 (S): H 8.544 8.544 9.116 -0.572 RESID 137 (R): N 124.804 124.804 115.628 9.176 RESID 137 (R): C 175.000 175.000 174.842 0.158 RESID 137 (R): CA 56.922 56.922 57.074 -0.152 RESID 137 (R): CB 30.733 30.733 30.663 0.070 RESID 137 (R): H 9.231 9.231 8.228 1.003 RESID 138 (S): N 126.225 126.225 114.560 11.665 RESID 138 (S): C 175.871 175.871 174.277 1.594 RESID 138 (S): CA 61.891 61.891 58.507 3.384 RESID 138 (S): CB 62.730 62.730 63.780 -1.050 RESID 138 (S): H 7.891 7.891 8.222 -0.331 RESID 140 (T): N 114.799 114.799 110.651 4.148 RESID 140 (T): C 173.756 173.756 174.326 -0.570 RESID 140 (T): CA 62.895 62.895 62.339 0.556 RESID 140 (T): CB 69.332 69.332 69.487 -0.155 RESID 140 (T): H 8.168 8.168 8.272 -0.104 RESID 141 (D): N 121.772 121.772 119.138 2.634 RESID 141 (D): C 174.795 174.795 175.086 -0.291 RESID 141 (D): CA 54.001 54.001 52.759 1.242 RESID 141 (D): CB 40.914 40.914 43.124 -2.210 RESID 141 (D): H 8.049 8.049 7.709 0.340 RESID 142 (K): N 121.585 121.585 117.696 3.889 RESID 142 (K): C 176.274 176.274 176.814 -0.540 RESID 142 (K): CA 57.106 57.106 55.544 1.562 RESID 142 (K): CB 31.369 31.369 33.387 -2.018 RESID 142 (K): H 8.376 8.376 8.425 -0.049 RESID 143 (L): N 119.604 119.604 121.412 -1.808 RESID 143 (L): C 176.798 176.798 176.955 -0.157 RESID 143 (L): CA 55.261 55.261 57.017 -1.756 RESID 143 (L): CB 41.487 41.487 41.263 0.224 RESID 143 (L): H 8.262 8.262 7.901 0.361 RESID 144 (A): N 123.881 123.881 116.527 7.354 RESID 144 (A): C 176.410 176.410 176.733 -0.323 RESID 144 (A): CA 51.335 51.335 50.626 0.709 RESID 144 (A): CB 20.924 20.924 20.840 0.084 RESID 144 (A): H 7.614 7.614 7.696 -0.082 RESID 145 (F): N 120.083 120.083 118.296 1.787 RESID 145 (F): C 176.948 176.948 175.628 1.320 RESID 145 (F): CA 55.872 55.872 56.855 -0.983 RESID 145 (F): CB 42.468 42.468 41.149 1.319 RESID 145 (F): H 8.647 8.647 8.710 -0.063 RESID 146 (D): N 119.893 119.893 120.259 -0.366 RESID 146 (D): C 175.519 175.519 174.492 1.027 RESID 146 (D): CA 54.679 54.679 54.680 -0.001 RESID 146 (D): CB 42.169 42.169 42.855 -0.686 RESID 146 (D): H 8.692 8.692 9.068 -0.376 RESID 147 (V): N 118.800 118.800 121.825 -3.025 RESID 147 (V): C 174.053 174.053 175.303 -1.250 RESID 147 (V): CA 60.671 60.671 61.308 -0.637 RESID 147 (V): CB 35.326 35.326 32.995 2.330 RESID 147 (V): H 8.224 8.224 8.687 -0.463 RESID 148 (G): N 113.226 113.226 114.755 -1.529 RESID 148 (G): C 175.141 175.141 172.122 3.019 RESID 148 (G): CA 45.384 45.384 43.669 1.715 RESID 148 (G): H 8.594 8.594 8.816 -0.222 RESID 149 (L): N 120.880 120.880 119.568 1.312 RESID 149 (L): C 170.973 170.973 175.257 -4.284 RESID 149 (L): CA 53.299 53.299 53.699 -0.400 RESID 149 (L): CB 43.938 43.938 45.498 -1.560 RESID 149 (L): H 8.303 8.303 8.059 0.244 RESID 150 (Q): N 118.978 118.978 120.131 -1.153 RESID 150 (Q): C 177.133 177.133 175.716 1.417 RESID 150 (Q): CA 54.723 54.723 55.088 -0.365 RESID 150 (Q): CB 32.690 32.690 32.508 0.182 RESID 150 (Q): H 9.115 9.115 8.675 0.440 RESID 151 (E): N 121.344 121.344 123.718 -2.374 RESID 151 (E): C 175.333 175.333 175.985 -0.652 RESID 151 (E): CA 59.140 59.140 58.191 0.949 RESID 151 (E): CB 30.735 30.735 29.897 0.838 RESID 151 (E): H 9.142 9.142 8.761 0.381 RESID 152 (D): N 117.494 117.494 118.973 -1.479 RESID 152 (D): C 176.391 176.391 177.100 -0.709 RESID 152 (D): CA 54.139 54.139 54.603 -0.464 RESID 152 (D): CB 41.920 41.920 41.582 0.338 RESID 152 (D): H 8.023 8.023 8.187 -0.164 RESID 153 (T): N 111.969 111.969 109.231 2.738 RESID 153 (T): C 175.964 175.964 174.404 1.560 RESID 153 (T): CA 61.894 61.894 61.948 -0.054 RESID 153 (T): CB 68.903 68.903 69.371 -0.468 RESID 153 (T): H 7.985 7.985 8.196 -0.211 RESID 154 (T): N 113.978 113.978 114.235 -0.257 RESID 154 (T): C 175.000 175.000 175.264 -0.264 RESID 154 (T): CA 62.359 62.359 63.773 -1.414 RESID 154 (T): CB 69.210 69.210 68.615 0.595 RESID 154 (T): H 7.790 7.790 7.730 0.060 RESID 155 (G): N 108.411 108.411 114.177 -5.766 RESID 155 (G): C 174.702 174.702 172.422 2.280 RESID 155 (G): CA 44.737 44.737 44.798 -0.061 RESID 155 (G): H 7.639 7.639 8.100 -0.461 RESID 156 (E): N 118.666 118.666 120.577 -1.911 RESID 156 (E): C 173.571 173.571 177.798 -4.227 RESID 156 (E): CA 59.352 59.352 56.966 2.386 RESID 156 (E): CB 31.248 31.248 30.480 0.768 RESID 156 (E): H 8.606 8.606 8.700 -0.094 RESID 157 (A): N 118.664 118.664 123.597 -4.933 RESID 157 (A): C 177.727 177.727 178.363 -0.636 RESID 157 (A): CA 55.063 55.063 54.750 0.313 RESID 157 (A): CB 18.856 18.856 18.213 0.643 RESID 157 (A): H 8.159 8.159 8.559 -0.400 RESID 158 (C): N 114.681 114.681 114.718 -0.037 RESID 158 (C): C 179.972 179.972 173.562 6.410 RESID 158 (C): CA 57.585 57.585 58.379 -0.794 RESID 158 (C): CB 27.977 27.977 27.147 0.830 RESID 158 (C): H 7.973 7.973 8.232 -0.259 RESID 165 (A): N 122.416 122.416 127.766 -5.350 RESID 165 (A): C 176.743 176.743 177.821 -1.078 RESID 165 (A): CA 52.390 52.390 53.888 -1.498 RESID 165 (A): CB 20.486 20.486 19.359 1.127 RESID 165 (A): H 8.190 8.190 8.600 -0.410 RESID 166 (S): N 111.681 111.681 112.610 -0.929 RESID 166 (S): C 176.876 176.876 173.924 2.952 RESID 166 (S): CA 56.863 56.863 57.231 -0.368 RESID 166 (S): CB 65.738 65.738 64.617 1.121 RESID 166 (S): H 7.690 7.690 7.783 -0.093 RESID 167 (K): N 121.655 121.655 120.029 1.626 RESID 167 (K): C 175.241 175.241 176.397 -1.156 RESID 167 (K): CA 55.297 55.297 56.462 -1.165 RESID 167 (K): CB 31.364 31.364 32.835 -1.471 RESID 167 (K): H 8.230 8.230 8.437 -0.207 RESID 168 (Q): N 117.832 117.832 117.615 0.217 RESID 168 (Q): C 176.836 176.836 176.212 0.624 RESID 168 (Q): CA 57.366 57.366 56.525 0.841 RESID 168 (Q): CB 28.979 28.979 28.785 0.194 RESID 168 (Q): H 8.134 8.134 7.950 0.184 RESID 169 (R): N 117.052 117.052 119.238 -2.186 RESID 169 (R): C 175.946 175.946 175.371 0.575 RESID 169 (R): CA 52.885 52.885 54.969 -2.084 RESID 169 (R): CB 32.795 32.795 30.525 2.270 RESID 169 (R): H 7.209 7.209 7.883 -0.674 RESID 170 (S): N 114.335 114.335 115.122 -0.787 RESID 170 (S): C 174.387 174.387 173.607 0.780 RESID 170 (S): CA 56.976 56.976 56.724 0.252 RESID 170 (S): CB 66.348 66.348 67.085 -0.737 RESID 170 (S): H 8.279 8.279 8.465 -0.186 RESID 171 (E): N 121.428 121.428 120.112 1.316 RESID 171 (E): C 173.293 173.293 177.274 -3.981 RESID 171 (E): CA 58.658 58.658 57.424 1.234 RESID 171 (E): CB 28.693 28.693 28.794 -0.101 RESID 171 (E): H 8.540 8.540 8.701 -0.161 RESID 172 (G): N 113.162 113.162 114.268 -1.106 RESID 172 (G): C 177.504 177.504 174.571 2.933 RESID 172 (G): CA 45.452 45.452 44.958 0.494 RESID 172 (G): H 8.676 8.676 9.066 -0.390 RESID 173 (E): N 119.545 119.545 121.361 -1.816 RESID 173 (E): C 173.311 173.311 176.064 -2.753 RESID 173 (E): CA 55.689 55.689 56.674 -0.985 RESID 173 (E): CB 31.204 31.204 30.792 0.412 RESID 173 (E): H 7.805 7.805 7.828 -0.023 RESID 174 (K): N 120.834 120.834 121.122 -0.288 RESID 174 (K): C 175.352 175.352 176.873 -1.521 RESID 174 (K): CA 57.207 57.207 56.966 0.241 RESID 174 (K): CB 34.185 34.185 32.892 1.294 RESID 174 (K): H 8.215 8.215 8.510 -0.295 RESID 175 (V): N 122.529 122.529 124.823 -2.294 RESID 175 (V): C 176.595 176.595 175.143 1.452 RESID 175 (V): CA 63.046 63.046 61.889 1.157 RESID 175 (V): CB 31.265 31.265 31.904 -0.639 RESID 175 (V): H 7.914 7.914 8.526 -0.612 RESID 176 (R): N 127.622 127.622 127.497 0.125 RESID 176 (R): C 175.742 175.742 176.900 -1.158 RESID 176 (R): CA 55.767 55.767 54.937 0.830 RESID 176 (R): CB 30.480 30.480 31.337 -0.857 RESID 176 (R): H 7.570 7.570 8.391 -0.821 RESID 177 (V): N 122.521 122.521 122.498 0.023 RESID 177 (V): C 177.523 177.523 177.125 0.398 RESID 177 (V): CA 65.322 65.322 64.468 0.854 RESID 177 (V): CB 31.431 31.431 31.350 0.081 RESID 177 (V): H 8.276 8.276 7.980 0.296 RESID 179 (D): N 122.577 122.577 124.103 -1.526 RESID 179 (D): C 174.554 174.554 175.632 -1.078 RESID 179 (D): CA 54.687 54.687 55.285 -0.598 RESID 179 (D): CB 40.417 40.417 41.453 -1.036 RESID 179 (D): H 7.848 7.848 7.897 -0.049 RESID 180 (D): N 121.916 121.916 124.411 -2.495 RESID 180 (D): C 174.610 174.610 176.167 -1.557 RESID 180 (D): CA 54.379 54.379 55.319 -0.940 RESID 180 (D): CB 42.178 42.178 40.941 1.237 RESID 180 (D): H 8.521 8.521 8.559 -0.038 RESID 181 (L): N 121.499 121.499 123.297 -1.798 RESID 181 (L): C 175.166 175.166 176.722 -1.556 RESID 181 (L): CA 54.379 54.379 53.674 0.705 RESID 181 (L): CB 45.395 45.395 44.567 0.828 RESID 181 (L): H 9.782 9.782 9.026 0.756 RESID 185 (S): N 122.939 122.939 123.315 -0.376 RESID 185 (S): C 175.871 175.871 175.665 0.206 RESID 185 (S): CA 57.514 57.514 59.491 -1.977 RESID 185 (S): CB 62.772 62.772 63.050 -0.278 RESID 185 (S): H 9.183 9.183 9.017 0.166 RESID 186 (V): N 131.799 131.799 128.076 3.723 RESID 186 (V): C 177.226 177.226 177.095 0.131 RESID 186 (V): CA 65.883 65.883 65.885 -0.002 RESID 186 (V): CB 31.190 31.190 31.811 -0.621 RESID 186 (V): H 8.285 8.285 8.264 0.021 RESID 187 (S): N 110.228 110.228 113.835 -3.607 RESID 187 (S): C 177.077 177.077 174.697 2.380 RESID 187 (S): CA 60.200 60.200 60.087 0.114 RESID 187 (S): CB 62.264 62.264 63.140 -0.876 RESID 187 (S): H 7.000 7.000 7.951 -0.951 RESID 188 (S): N 115.022 115.022 112.947 2.075 RESID 188 (S): C 176.632 176.632 174.305 2.327 RESID 188 (S): CA 58.889 58.889 57.879 1.010 RESID 188 (S): CB 66.818 66.818 64.147 2.671 RESID 188 (S): H 7.886 7.886 7.653 0.233 RESID 189 (E): N 118.477 118.477 118.778 -0.301 RESID 189 (E): C 175.000 175.000 174.627 0.373 RESID 189 (E): CA 58.562 58.562 58.003 0.559 RESID 189 (E): CB 27.420 27.420 27.143 0.277 RESID 189 (E): H 7.929 7.929 8.501 -0.572 RESID 190 (R): N 116.828 116.828 117.438 -0.610 RESID 190 (R): C 173.868 173.868 176.158 -2.290 RESID 190 (R): CA 54.238 54.238 54.541 -0.303 RESID 190 (R): CB 32.141 32.141 32.625 -0.484 RESID 190 (R): H 6.723 6.723 7.230 -0.507 RESID 191 (Y): N 118.733 118.733 121.815 -3.082 RESID 191 (Y): C 174.368 174.368 177.350 -2.982 RESID 191 (Y): CA 57.405 57.405 58.697 -1.292 RESID 191 (Y): CB 39.444 39.444 39.434 0.010 RESID 191 (Y): H 8.912 8.912 9.008 -0.096 RESID 192 (L): N 123.460 123.460 124.668 -1.208 RESID 192 (L): C 176.753 176.753 176.135 0.618 RESID 192 (L): CA 57.061 57.061 54.194 2.867 RESID 192 (L): CB 41.351 41.351 40.565 0.786 RESID 192 (L): H 8.836 8.836 8.904 -0.068 RESID 193 (H): N 134.195 134.195 125.160 9.035 RESID 193 (H): C 178.766 178.766 174.487 4.279 RESID 193 (H): CA 56.349 56.349 56.202 0.147 RESID 193 (H): CB 31.613 31.613 31.740 -0.127 RESID 193 (H): H 10.227 10.227 8.925 1.302 RESID 194 (L): N 128.500 128.500 127.219 1.281 RESID 194 (L): C 170.268 170.268 175.349 -5.081 RESID 194 (L): CA 54.139 54.139 53.596 0.543 RESID 194 (L): CB 44.036 44.036 43.741 0.295 RESID 194 (L): H 7.784 7.784 7.689 0.095 RESID 195 (S): N 122.195 122.195 122.544 -0.349 RESID 195 (S): C 174.740 174.740 173.448 1.292 RESID 195 (S): CA 56.814 56.814 57.007 -0.193 RESID 195 (S): CB 66.260 66.260 66.031 0.229 RESID 195 (S): H 9.042 9.042 8.946 0.096 RESID 196 (Y): N 124.809 124.809 125.964 -1.155 RESID 196 (Y): C 172.439 172.439 175.664 -3.225 RESID 196 (Y): CA 57.019 57.019 56.740 0.279 RESID 196 (Y): CB 39.817 39.817 38.446 1.371 RESID 196 (Y): H 8.657 8.657 8.851 -0.194 RESID 197 (G): N 114.111 114.111 115.082 -0.971 RESID 197 (G): C 176.113 176.113 174.385 1.728 RESID 197 (G): CA 45.492 45.492 44.100 1.392 RESID 197 (G): H 8.030 8.030 8.198 -0.168 RESID 200 (S): N 113.158 113.158 116.304 -3.146 RESID 200 (S): C 172.661 172.661 171.970 0.691 RESID 200 (S): CA 56.890 56.890 57.521 -0.631 RESID 200 (S): CB 65.522 65.522 65.954 -0.432 RESID 200 (S): H 6.893 6.893 7.416 -0.523 RESID 201 (W): N 122.521 122.521 120.418 2.103 RESID 201 (W): C 171.813 171.813 175.997 -4.184 RESID 201 (W): CA 56.990 56.990 56.301 0.689 RESID 201 (W): CB 31.501 31.501 31.841 -0.340 RESID 201 (W): H 8.243 8.243 8.187 0.056 RESID 202 (H): N 121.171 121.171 118.843 2.328 RESID 202 (H): C 173.805 173.805 173.728 0.077 RESID 202 (H): CA 55.169 55.169 54.780 0.389 RESID 202 (H): CB 32.254 32.254 34.033 -1.779 RESID 202 (H): H 9.383 9.383 9.365 0.018 RESID 203 (V): N 119.943 119.943 121.270 -1.327 RESID 203 (V): C 172.439 172.439 174.414 -1.975 RESID 203 (V): CA 58.683 58.683 59.674 -0.991 RESID 203 (V): CB 33.957 33.957 34.587 -0.631 RESID 203 (V): H 8.649 8.649 8.846 -0.197 RESID 204 (D): N 127.907 127.907 126.041 1.866 RESID 204 (D): C 173.162 173.162 173.814 -0.652 RESID 204 (D): CA 53.545 53.545 52.901 0.643 RESID 204 (D): CB 42.169 42.169 44.257 -2.088 RESID 204 (D): H 9.822 9.822 8.982 0.840 RESID 205 (A): N 121.047 121.047 121.095 -0.048 RESID 205 (A): C 172.754 172.754 176.179 -3.425 RESID 205 (A): CA 50.147 50.147 50.571 -0.424 RESID 205 (A): CB 19.642 19.642 19.503 0.139 RESID 205 (A): H 9.176 9.176 8.419 0.757 RESID 206 (A): N 127.318 127.318 126.178 1.140 RESID 206 (A): C 176.465 176.465 175.880 0.585 RESID 206 (A): CA 50.609 50.609 50.398 0.211 RESID 206 (A): CB 23.819 23.819 21.850 1.969 RESID 206 (A): H 9.088 9.088 8.057 1.031 RESID 207 (F): N 117.878 117.878 117.160 0.718 RESID 207 (F): C 176.576 176.576 175.725 0.851 RESID 207 (F): CA 59.714 59.714 58.771 0.943 RESID 207 (F): CB 38.239 38.239 38.807 -0.568 RESID 207 (F): H 8.953 8.953 8.478 0.475 RESID 208 (Q): N 117.531 117.531 117.318 0.213 RESID 208 (Q): C 175.166 175.166 175.308 -0.142 RESID 208 (Q): CA 55.096 55.096 54.023 1.073 RESID 208 (Q): CB 30.437 30.437 30.572 -0.135 RESID 208 (Q): H 6.613 6.613 7.722 -1.109 RESID 209 (Q): N 117.318 117.318 122.487 -5.169 RESID 209 (Q): C 173.162 173.162 175.600 -2.438 RESID 209 (Q): CA 56.217 56.217 56.740 -0.523 RESID 209 (Q): CB 29.912 29.912 29.417 0.495 RESID 209 (Q): H 8.108 8.108 8.346 -0.238 RESID 210 (T): N 116.616 116.616 114.363 2.253 RESID 210 (T): C 176.150 176.150 172.768 3.382 RESID 210 (T): CA 62.848 62.848 61.993 0.855 RESID 210 (T): CB 73.244 73.244 70.287 2.957 RESID 210 (T): H 6.641 6.641 8.269 -1.628 RESID 211 (L): N 126.776 126.776 126.736 0.040 RESID 211 (L): C 171.418 171.418 175.773 -4.355 RESID 211 (L): CA 55.012 55.012 54.748 0.264 RESID 211 (L): CB 41.627 41.627 42.194 -0.567 RESID 211 (L): H 8.418 8.418 8.544 -0.126 RESID 212 (W): N 124.678 124.678 124.273 0.405 RESID 212 (W): C 175.742 175.742 175.711 0.031 RESID 212 (W): CA 56.052 56.052 55.892 0.160 RESID 212 (W): CB 31.169 31.169 33.143 -1.974 RESID 212 (W): H 9.462 9.462 9.162 0.300 RESID 213 (S): N 118.197 118.197 117.189 1.008 RESID 213 (S): C 175.575 175.575 173.761 1.814 RESID 213 (S): CA 57.141 57.141 56.597 0.544 RESID 213 (S): CB 64.800 64.800 63.844 0.956 RESID 213 (S): H 9.642 9.642 9.328 0.314 RESID 214 (V): N 125.581 125.581 129.489 -3.908 RESID 214 (V): C 174.183 174.183 174.884 -0.701 RESID 214 (V): CA 61.398 61.398 61.654 -0.256 RESID 214 (V): CB 32.502 32.502 30.804 1.698 RESID 214 (V): H 8.433 8.433 8.670 -0.237 RESID 215 (A): N 130.074 130.074 131.880 -1.806 RESID 215 (A): C 174.647 174.647 174.322 0.325 RESID 215 (A): CA 49.058 49.058 48.648 0.410 RESID 215 (A): CB 20.299 20.299 20.627 -0.328 RESID 215 (A): H 8.572 8.572 8.388 0.184 N HA C CA CB H RESID 14 (L): -1.275 ----- -0.441 -0.009 1.946 -0.736 RESID 15 (R): -0.558 ----- -1.555 1.498 1.754 0.453 RESID 16 (T): -2.799 ----- 0.275 0.012 -0.439 0.181 RESID 17 (D): -4.913 ----- 0.758 1.625 -0.271 0.260 RESID 18 (D): -0.138 ----- 0.148 0.971 -0.360 0.387 RESID 19 (E): -1.548 ----- -1.433 -1.031 0.286 -0.314 RESID 20 (V): -2.178 ----- 3.118 0.107 0.439 0.557 RESID 21 (V): 0.036 ----- -0.093 0.873 -0.751 -0.366 RESID 22 (L): 0.605 ----- -1.053 1.494 0.374 1.205 RESID 23 (Q): -2.840 ----- 0.631 -0.764 0.683 0.400 RESID 24 (C): -3.322 ----- 1.332 -1.040 -0.373 -0.108 RESID 25 (T): -7.286 ----- -1.183 -1.299 1.323 -0.071 RESID 26 (A): -1.806 ----- -2.490 0.535 1.177 -0.116 RESID 27 (T): -1.607 ----- -0.631 0.737 -1.185 -0.121 RESID 28 (I): 1.714 ----- -0.661 -1.208 -0.573 -0.097 RESID 29 (H): 1.416 ----- 1.043 0.236 -0.258 0.667 RESID 31 (E): 1.681 ----- 1.134 -0.048 -0.512 0.320 RESID 32 (Q): -3.195 ----- 0.446 -0.057 -1.642 -0.110 RESID 33 (Q): 3.814 ----- 2.193 -0.071 -0.965 0.106 RESID 34 (K): 4.258 ----- -1.242 0.586 -3.265 0.303 RESID 35 (L): 3.335 ----- -0.067 0.261 -1.088 0.378 RESID 36 (C): -3.579 ----- 1.477 0.480 0.642 0.422 RESID 37 (L): 0.371 ----- -0.879 0.934 0.144 -0.011 RESID 38 (A): -1.231 ----- -0.579 1.216 1.738 0.155 RESID 39 (A): -3.592 ----- -0.059 -0.068 -0.543 -0.879 RESID 40 (E): 1.291 ----- -0.136 0.960 -0.750 -0.083 RESID 41 (G): -0.608 ----- 3.172 0.181 ----- -0.530 RESID 43 (G): -3.503 ----- 1.938 0.005 ----- 0.648 RESID 44 (N): -5.332 ----- -1.545 1.389 0.060 -0.723 RESID 45 (R): 2.343 ----- -0.207 -1.051 3.888 0.240 RESID 46 (L): 5.748 ----- -0.685 0.495 -0.490 1.023 RESID 47 (C): -1.391 ----- 1.675 -3.196 4.146 0.408 RESID 48 (F): -4.125 ----- -2.679 1.457 2.983 0.118 RESID 49 (L): 3.018 ----- -0.200 -0.434 -2.966 0.252 RESID 50 (E): 1.540 ----- 2.460 2.350 -2.292 0.289 RESID 51 (S): -2.779 ----- 1.519 0.525 0.497 -0.441 RESID 52 (T): -3.460 ----- -0.097 1.241 -0.718 -0.116 RESID 65 (C): -2.470 ----- 2.641 1.526 3.426 -0.098 RESID 66 (T): -5.623 ----- 6.908 -0.791 0.222 -0.433 RESID 67 (F): 1.302 ----- 0.243 -0.590 -1.119 0.292 RESID 68 (V): 2.416 ----- -1.858 0.282 -0.016 1.327 RESID 69 (L): -1.523 ----- -0.840 -1.393 0.261 -0.608 RESID 70 (E): 8.223 ----- -1.965 0.584 1.382 0.277 RESID 71 (Q): -6.596 ----- 1.123 -0.479 0.277 -0.317 RESID 72 (S): -1.605 ----- 0.650 -0.247 0.813 -0.436 RESID 73 (L): 1.834 ----- -2.052 0.067 0.538 0.694 RESID 74 (S): 1.070 ----- 1.615 0.401 0.392 0.174 RESID 75 (V): -1.691 ----- -3.090 -0.279 -0.645 0.113 RESID 76 (R): -0.742 ----- 0.292 -0.362 -0.479 -0.211 RESID 77 (A): 1.185 ----- -1.153 0.198 0.156 0.165 RESID 78 (L): 0.891 ----- 2.253 0.585 -0.716 0.005 RESID 79 (Q): -0.488 ----- -0.507 -0.091 -1.091 0.148 RESID 80 (E): -0.387 ----- 0.962 0.081 -0.398 -0.001 RESID 81 (M): 2.056 ----- -0.385 0.478 -0.165 -0.204 RESID 82 (L): 1.461 ----- 0.986 0.709 -0.873 0.542 RESID 83 (A): 0.432 ----- -0.594 -0.426 -0.400 -0.244 RESID 84 (N): 0.888 ----- 2.913 -1.052 1.139 -0.367 RESID 85 (T): 4.735 ----- 0.400 -0.013 1.615 0.526 RESID 86 (V): 1.631 ----- -1.595 -1.047 0.775 0.524 RESID 87 (E): 4.577 ----- 0.977 1.552 -0.972 0.696 RESID 88 (K): -1.888 ----- 1.902 -0.537 0.463 -0.262 RESID 89 (S): 2.901 ----- 3.772 -0.006 0.799 -0.089 RESID 90 (E): -0.557 ----- -1.879 1.461 -1.862 0.386 RESID 91 (G): 0.771 ----- 2.373 0.338 ----- -0.221 RESID 92 (Q): 0.779 ----- -1.314 -1.563 0.406 -0.445 RESID 93 (V): 4.508 ----- -0.084 0.684 0.464 0.837 RESID 94 (D): 1.120 ----- 0.489 -0.127 0.806 0.045 RESID 95 (V): 3.767 ----- 0.074 2.410 0.150 0.728 RESID 96 (E): -0.675 ----- -0.034 0.171 -0.913 -0.203 RESID 97 (K): 3.291 ----- 1.058 1.511 0.227 -0.111 RESID 98 (W): -0.466 ----- 0.555 0.865 0.564 -0.082 RESID 99 (K): -0.599 ----- -1.573 -0.223 0.169 -0.160 RESID 100 (F): -0.394 ----- 1.885 -0.265 -0.396 0.268 RESID 101 (M): 0.401 ----- -0.070 0.605 -0.489 0.160 RESID 102 (M): 2.550 ----- 0.501 -1.276 -0.017 -0.394 RESID 103 (K): 0.153 ----- -1.153 -1.390 -0.499 -0.143 RESID 104 (T): 3.052 ----- 2.830 -0.596 0.750 -0.101 RESID 105 (A): 1.243 ----- -2.485 -0.472 0.398 -0.056 RESID 106 (Q): -0.295 ----- -0.019 -0.241 0.107 0.034 RESID 107 (G): 0.320 ----- 2.568 0.644 ----- -0.072 RESID 108 (G): 0.362 ----- 1.678 0.319 ----- 0.466 RESID 109 (G): 0.928 ----- 1.630 -0.027 ----- 0.485 RESID 110 (H): -0.264 ----- -1.713 -0.961 -2.677 -0.241 RESID 111 (R): 4.493 ----- 0.059 -0.032 -1.584 -0.201 RESID 112 (T): 1.996 ----- 1.903 0.686 -0.449 0.222 RESID 113 (L): 4.492 ----- -0.978 1.951 -1.054 -0.249 RESID 114 (L): -3.421 ----- -1.406 -0.880 -1.710 -1.642 RESID 115 (Y): -2.320 ----- -0.208 1.741 0.084 0.086 RESID 116 (G): 2.508 ----- 4.108 -0.001 ----- 0.526 RESID 117 (H): 0.604 ----- 1.658 0.345 1.921 0.262 RESID 118 (A): -5.633 ----- -2.344 -1.035 2.014 0.504 RESID 120 (L): -4.450 ----- -1.395 3.309 -4.479 0.478 RESID 121 (L): -8.078 ----- -4.369 -0.854 0.673 -0.038 RESID 122 (R): -1.400 ----- 0.952 0.420 1.213 0.220 RESID 123 (H): 3.403 ----- -0.020 -0.149 1.171 1.073 RESID 124 (S): 2.277 ----- -0.116 -0.228 -0.160 -0.008 RESID 125 (Y): -0.775 ----- 3.796 0.360 0.290 1.293 RESID 126 (S): -2.084 ----- 0.458 0.064 0.639 -0.951 RESID 127 (G): 3.047 ----- 1.960 0.674 ----- -0.188 RESID 128 (M): -0.905 ----- -1.932 -1.148 1.776 0.068 RESID 129 (Y): 2.236 ----- -2.940 1.500 -0.314 0.352 RESID 130 (L): -2.591 ----- -0.071 0.058 0.559 -0.689 RESID 131 (C): 2.306 ----- 4.309 1.109 0.952 0.058 RESID 132 (C): 1.231 ----- -2.162 2.114 1.098 -0.075 RESID 133 (L): 2.810 ----- -3.814 0.500 -1.765 0.498 RESID 134 (S): -1.201 ----- 1.166 -0.320 0.984 -0.018 RESID 135 (T): -0.600 ----- -0.486 -0.132 0.271 -0.218 RESID 136 (S): -5.391 ----- -1.222 -4.742 0.795 -0.572 RESID 137 (R): 9.176 ----- 0.158 -0.152 0.070 1.003 RESID 138 (S): 11.665 ----- 1.594 3.384 -1.050 -0.331 RESID 140 (T): 4.148 ----- -0.570 0.556 -0.155 -0.104 RESID 141 (D): 2.634 ----- -0.291 1.242 -2.210 0.340 RESID 142 (K): 3.889 ----- -0.540 1.562 -2.018 -0.049 RESID 143 (L): -1.808 ----- -0.157 -1.756 0.224 0.361 RESID 144 (A): 7.354 ----- -0.323 0.709 0.084 -0.082 RESID 145 (F): 1.787 ----- 1.320 -0.983 1.319 -0.063 RESID 146 (D): -0.366 ----- 1.027 -0.001 -0.686 -0.376 RESID 147 (V): -3.025 ----- -1.250 -0.637 2.330 -0.463 RESID 148 (G): -1.529 ----- 3.019 1.715 ----- -0.222 RESID 149 (L): 1.312 ----- -4.284 -0.400 -1.560 0.244 RESID 150 (Q): -1.153 ----- 1.417 -0.365 0.182 0.440 RESID 151 (E): -2.374 ----- -0.652 0.949 0.838 0.381 RESID 152 (D): -1.479 ----- -0.709 -0.464 0.338 -0.164 RESID 153 (T): 2.738 ----- 1.560 -0.054 -0.468 -0.211 RESID 154 (T): -0.257 ----- -0.264 -1.414 0.595 0.060 RESID 155 (G): -5.766 ----- 2.280 -0.061 ----- -0.461 RESID 156 (E): -1.911 ----- -4.227 2.386 0.768 -0.094 RESID 157 (A): -4.933 ----- -0.636 0.313 0.643 -0.400 RESID 158 (C): -0.037 ----- 6.410 -0.794 0.830 -0.259 RESID 165 (A): -5.350 ----- -1.078 -1.498 1.127 -0.410 RESID 166 (S): -0.929 ----- 2.952 -0.368 1.121 -0.093 RESID 167 (K): 1.626 ----- -1.156 -1.165 -1.471 -0.207 RESID 168 (Q): 0.217 ----- 0.624 0.841 0.194 0.184 RESID 169 (R): -2.186 ----- 0.575 -2.084 2.270 -0.674 RESID 170 (S): -0.787 ----- 0.780 0.252 -0.737 -0.186 RESID 171 (E): 1.316 ----- -3.981 1.234 -0.101 -0.161 RESID 172 (G): -1.106 ----- 2.933 0.494 ----- -0.390 RESID 173 (E): -1.816 ----- -2.753 -0.985 0.412 -0.023 RESID 174 (K): -0.288 ----- -1.521 0.241 1.294 -0.295 RESID 175 (V): -2.294 ----- 1.452 1.157 -0.639 -0.612 RESID 176 (R): 0.125 ----- -1.158 0.830 -0.857 -0.821 RESID 177 (V): 0.023 ----- 0.398 0.854 0.081 0.296 RESID 179 (D): -1.526 ----- -1.078 -0.598 -1.036 -0.049 RESID 180 (D): -2.495 ----- -1.557 -0.940 1.237 -0.038 RESID 181 (L): -1.798 ----- -1.556 0.705 0.828 0.756 RESID 185 (S): -0.376 ----- 0.206 -1.977 -0.278 0.166 RESID 186 (V): 3.723 ----- 0.131 -0.002 -0.621 0.021 RESID 187 (S): -3.607 ----- 2.380 0.114 -0.876 -0.951 RESID 188 (S): 2.075 ----- 2.327 1.010 2.671 0.233 RESID 189 (E): -0.301 ----- 0.373 0.559 0.277 -0.572 RESID 190 (R): -0.610 ----- -2.290 -0.303 -0.484 -0.507 RESID 191 (Y): -3.082 ----- -2.982 -1.292 0.010 -0.096 RESID 192 (L): -1.208 ----- 0.618 2.867 0.786 -0.068 RESID 193 (H): 9.035 ----- 4.279 0.147 -0.127 1.302 RESID 194 (L): 1.281 ----- -5.081 0.543 0.295 0.095 RESID 195 (S): -0.349 ----- 1.292 -0.193 0.229 0.096 RESID 196 (Y): -1.155 ----- -3.225 0.279 1.371 -0.194 RESID 197 (G): -0.971 ----- 1.728 1.392 ----- -0.168 RESID 200 (S): -3.146 ----- 0.691 -0.631 -0.432 -0.523 RESID 201 (W): 2.103 ----- -4.184 0.689 -0.340 0.056 RESID 202 (H): 2.328 ----- 0.077 0.389 -1.779 0.018 RESID 203 (V): -1.327 ----- -1.975 -0.991 -0.631 -0.197 RESID 204 (D): 1.866 ----- -0.652 0.643 -2.088 0.840 RESID 205 (A): -0.048 ----- -3.425 -0.424 0.139 0.757 RESID 206 (A): 1.140 ----- 0.585 0.211 1.969 1.031 RESID 207 (F): 0.718 ----- 0.851 0.943 -0.568 0.475 RESID 208 (Q): 0.213 ----- -0.142 1.073 -0.135 -1.109 RESID 209 (Q): -5.169 ----- -2.438 -0.523 0.495 -0.238 RESID 210 (T): 2.253 ----- 3.382 0.855 2.957 -1.628 RESID 211 (L): 0.040 ----- -4.355 0.264 -0.567 -0.126 RESID 212 (W): 0.405 ----- 0.031 0.160 -1.974 0.300 RESID 213 (S): 1.008 ----- 1.814 0.544 0.956 0.314 RESID 214 (V): -3.908 ----- -0.701 -0.256 1.698 -0.237 RESID 215 (A): -1.806 ----- 0.325 0.410 -0.328 0.184 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 175 Average Difference: 0.012 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.989 ppm Count: 175 Average Difference: -0.048 +/- 1.994 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 175 Average Difference: -0.159 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 163 Average Difference: -0.087 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 175 Average Difference: -0.024 +/- 0.479 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 120.989 1.012 RESID 13 (F): C 174.608 174.608 175.732 -1.124 RESID 13 (F): CA 56.445 56.445 55.910 0.535 RESID 13 (F): CB 41.650 41.650 42.106 -0.456 RESID 13 (F): H 8.209 8.209 8.189 0.020 RESID 14 (L): N 122.475 122.475 123.506 -1.031 RESID 14 (L): C 175.630 175.630 175.979 -0.349 RESID 14 (L): CA 55.024 55.024 54.851 0.173 RESID 14 (L): CB 43.987 43.987 42.002 1.986 RESID 14 (L): H 8.264 8.264 8.989 -0.725 RESID 15 (R): N 121.510 121.510 122.862 -1.352 RESID 15 (R): C 175.630 175.630 177.295 -1.665 RESID 15 (R): CA 54.007 54.007 52.859 1.148 RESID 15 (R): CB 34.536 34.536 32.629 1.907 RESID 15 (R): H 8.653 8.653 8.257 0.396 RESID 16 (T): N 110.840 110.840 112.348 -1.508 RESID 16 (T): C 175.946 175.946 175.465 0.481 RESID 16 (T): CA 62.950 62.950 62.732 0.218 RESID 16 (T): CB 69.276 69.276 69.490 -0.214 RESID 16 (T): H 8.815 8.815 8.549 0.266 RESID 17 (D): N 114.036 114.036 117.144 -3.108 RESID 17 (D): C 175.686 175.686 175.255 0.431 RESID 17 (D): CA 57.735 57.735 57.026 0.709 RESID 17 (D): CB 39.928 39.928 40.456 -0.528 RESID 17 (D): H 9.241 9.241 8.982 0.259 RESID 18 (D): N 122.062 122.062 120.733 1.329 RESID 18 (D): C 175.946 175.946 175.899 0.047 RESID 18 (D): CA 56.214 56.214 54.630 1.584 RESID 18 (D): CB 40.985 40.985 41.617 -0.632 RESID 18 (D): H 8.035 8.035 7.643 0.392 RESID 19 (E): N 122.006 122.006 124.388 -2.382 RESID 19 (E): C 175.055 175.055 176.033 -0.978 RESID 19 (E): CA 55.262 55.262 56.595 -1.333 RESID 19 (E): CB 30.712 30.712 30.333 0.379 RESID 19 (E): H 8.274 8.274 8.693 -0.419 RESID 20 (V): N 118.214 118.214 121.594 -3.380 RESID 20 (V): C 176.855 176.855 173.721 3.134 RESID 20 (V): CA 59.054 59.054 58.748 0.306 RESID 20 (V): CB 36.780 36.780 36.298 0.482 RESID 20 (V): H 9.779 9.779 9.202 0.577 RESID 21 (V): N 115.443 115.443 115.320 0.123 RESID 21 (V): C 173.830 173.830 174.158 -0.328 RESID 21 (V): CA 60.308 60.308 59.880 0.428 RESID 21 (V): CB 34.625 34.625 35.122 -0.497 RESID 21 (V): H 8.167 8.167 8.455 -0.288 RESID 22 (L): N 128.072 128.072 127.661 0.411 RESID 22 (L): C 174.858 174.858 176.058 -1.200 RESID 22 (L): CA 55.656 55.656 54.247 1.409 RESID 22 (L): CB 42.545 42.545 42.252 0.293 RESID 22 (L): H 10.103 10.103 8.879 1.224 RESID 23 (Q): N 120.609 120.609 123.240 -2.631 RESID 23 (Q): C 175.500 175.500 175.082 0.418 RESID 23 (Q): CA 53.710 53.710 54.145 -0.435 RESID 23 (Q): CB 33.697 33.697 33.543 0.154 RESID 23 (Q): H 9.119 9.119 8.763 0.356 RESID 24 (C): N 118.659 118.659 118.740 -0.081 RESID 24 (C): C 174.443 174.443 173.941 0.502 RESID 24 (C): CA 55.261 55.261 55.901 -0.640 RESID 24 (C): CB 30.302 30.302 30.706 -0.404 RESID 24 (C): H 8.993 8.993 9.168 -0.175 RESID 25 (T): N 116.266 116.266 119.991 -3.725 RESID 25 (T): C 172.457 172.457 173.666 -1.209 RESID 25 (T): CA 61.858 61.858 62.886 -1.028 RESID 25 (T): CB 70.271 70.271 69.183 1.088 RESID 25 (T): H 8.480 8.480 8.625 -0.145 RESID 26 (A): N 129.739 129.739 131.553 -1.814 RESID 26 (A): C 172.717 172.717 175.148 -2.431 RESID 26 (A): CA 50.642 50.642 50.180 0.462 RESID 26 (A): CB 21.315 21.315 19.949 1.366 RESID 26 (A): H 8.590 8.590 8.587 0.003 RESID 27 (T): N 116.574 116.574 118.436 -1.862 RESID 27 (T): C 173.181 173.181 173.970 -0.789 RESID 27 (T): CA 61.919 61.919 61.498 0.421 RESID 27 (T): CB 69.696 69.696 71.124 -1.427 RESID 27 (T): H 8.110 8.110 8.239 -0.129 RESID 28 (I): N 126.342 126.342 124.827 1.515 RESID 28 (I): C 173.793 173.793 174.465 -0.672 RESID 28 (I): CA 60.407 60.407 61.431 -1.024 RESID 28 (I): CB 39.536 39.536 40.126 -0.590 RESID 28 (I): H 8.483 8.483 8.622 -0.139 RESID 29 (H): N 126.364 126.364 124.555 1.809 RESID 29 (H): C 175.259 175.259 174.186 1.073 RESID 29 (H): CA 57.174 57.174 57.066 0.108 RESID 29 (H): CB 28.029 28.029 28.290 -0.261 RESID 29 (H): H 9.110 9.110 8.422 0.688 RESID 31 (E): N 120.962 120.962 119.236 1.726 RESID 31 (E): C 175.575 175.575 174.393 1.182 RESID 31 (E): CA 55.394 55.394 55.481 -0.087 RESID 31 (E): CB 31.576 31.576 32.174 -0.598 RESID 31 (E): H 8.047 8.047 7.755 0.292 RESID 32 (Q): N 123.171 123.171 126.577 -3.406 RESID 32 (Q): C 175.185 175.185 174.750 0.435 RESID 32 (Q): CA 54.496 54.496 54.655 -0.159 RESID 32 (Q): CB 30.054 30.054 31.553 -1.499 RESID 32 (Q): H 8.646 8.646 8.763 -0.117 RESID 33 (Q): N 123.530 123.530 120.233 3.297 RESID 33 (Q): C 175.667 175.667 173.533 2.134 RESID 33 (Q): CA 54.616 54.616 54.679 -0.063 RESID 33 (Q): CB 31.748 31.748 32.789 -1.041 RESID 33 (Q): H 8.839 8.839 8.792 0.047 RESID 34 (K): N 124.601 124.601 120.376 4.225 RESID 34 (K): C 173.812 173.812 174.892 -1.080 RESID 34 (K): CA 55.755 55.755 55.250 0.505 RESID 34 (K): CB 32.712 32.712 35.971 -3.259 RESID 34 (K): H 8.589 8.589 8.192 0.397 RESID 35 (L): N 126.071 126.071 122.957 3.114 RESID 35 (L): C 175.445 175.445 175.531 -0.086 RESID 35 (L): CA 53.347 53.347 52.957 0.390 RESID 35 (L): CB 44.943 44.943 46.031 -1.088 RESID 35 (L): H 8.794 8.794 8.408 0.386 RESID 36 (C): N 118.373 118.373 121.664 -3.291 RESID 36 (C): C 176.057 176.057 174.579 1.478 RESID 36 (C): CA 57.174 57.174 56.650 0.524 RESID 36 (C): CB 30.306 30.306 29.634 0.672 RESID 36 (C): H 9.042 9.042 8.608 0.434 RESID 37 (L): N 129.256 129.256 129.366 -0.110 RESID 37 (L): C 174.090 174.090 174.957 -0.867 RESID 37 (L): CA 56.349 56.349 55.558 0.791 RESID 37 (L): CB 42.689 42.689 42.416 0.273 RESID 37 (L): H 8.811 8.811 8.900 -0.089 RESID 38 (A): N 127.229 127.229 128.349 -1.120 RESID 38 (A): C 174.517 174.517 175.155 -0.638 RESID 38 (A): CA 50.609 50.609 49.423 1.185 RESID 38 (A): CB 24.141 24.141 22.385 1.756 RESID 38 (A): H 8.879 8.879 8.683 0.196 RESID 39 (A): N 117.076 117.076 120.148 -3.072 RESID 39 (A): C 174.665 174.665 174.712 -0.047 RESID 39 (A): CA 51.500 51.500 51.719 -0.220 RESID 39 (A): CB 20.996 20.996 21.558 -0.562 RESID 39 (A): H 6.837 6.837 7.720 -0.883 RESID 40 (E): N 119.966 119.966 117.990 1.976 RESID 40 (E): C 176.205 176.205 176.073 0.132 RESID 40 (E): CA 55.950 55.950 54.593 1.357 RESID 40 (E): CB 31.836 31.836 32.672 -0.836 RESID 40 (E): H 8.413 8.413 8.749 -0.336 RESID 41 (G): N 108.646 108.646 107.575 1.071 RESID 41 (G): C 176.892 176.892 173.384 3.508 RESID 41 (G): CA 45.628 45.628 45.000 0.628 RESID 41 (G): H 8.463 8.463 8.949 -0.486 RESID 43 (G): N 109.557 109.557 112.612 -3.055 RESID 43 (G): C 176.465 176.465 174.078 2.387 RESID 43 (G): CA 45.397 45.397 45.379 0.018 RESID 43 (G): H 8.510 8.510 7.644 0.866 RESID 44 (N): N 116.850 116.850 122.493 -5.643 RESID 44 (N): C 173.830 173.830 175.372 -1.542 RESID 44 (N): CA 54.184 54.184 52.630 1.554 RESID 44 (N): CB 38.252 38.252 38.324 -0.072 RESID 44 (N): H 8.028 8.028 8.649 -0.621 RESID 45 (R): N 118.226 118.226 115.902 2.324 RESID 45 (R): C 174.072 174.072 174.228 -0.156 RESID 45 (R): CA 56.077 56.077 57.268 -1.191 RESID 45 (R): CB 31.231 31.231 27.480 3.751 RESID 45 (R): H 7.759 7.759 7.527 0.232 RESID 46 (L): N 124.643 124.643 118.216 6.427 RESID 46 (L): C 176.447 176.447 177.226 -0.779 RESID 46 (L): CA 54.667 54.667 54.460 0.207 RESID 46 (L): CB 42.605 42.605 42.880 -0.275 RESID 46 (L): H 8.695 8.695 7.680 1.015 RESID 47 (C): N 119.241 119.241 120.125 -0.884 RESID 47 (C): C 176.651 176.651 175.012 1.639 RESID 47 (C): CA 55.885 55.885 59.866 -3.981 RESID 47 (C): CB 31.112 31.112 27.485 3.627 RESID 47 (C): H 9.007 9.007 8.522 0.485 RESID 48 (F): N 114.081 114.081 118.304 -4.223 RESID 48 (F): C 170.342 170.342 172.967 -2.625 RESID 48 (F): CA 57.405 57.405 55.810 1.595 RESID 48 (F): CB 43.263 43.263 40.076 3.187 RESID 48 (F): H 8.647 8.647 8.510 0.137 RESID 49 (L): N 122.287 122.287 119.388 2.899 RESID 49 (L): C 176.236 176.236 176.380 -0.144 RESID 49 (L): CA 53.285 53.285 53.759 -0.474 RESID 49 (L): CB 42.907 42.907 45.745 -2.838 RESID 49 (L): H 9.108 9.108 8.876 0.232 RESID 50 (E): N 123.206 123.206 122.826 0.380 RESID 50 (E): C 177.671 177.671 175.666 2.005 RESID 50 (E): CA 57.084 57.084 54.927 2.157 RESID 50 (E): CB 30.123 30.123 32.191 -2.068 RESID 50 (E): H 8.834 8.834 8.622 0.212 RESID 51 (S): N 118.500 118.500 121.120 -2.620 RESID 51 (S): C 176.706 176.706 175.092 1.614 RESID 51 (S): CA 58.560 58.560 59.008 -0.448 RESID 51 (S): CB 63.979 63.979 63.867 0.112 RESID 51 (S): H 8.461 8.461 8.861 -0.400 RESID 52 (T): N 116.205 116.205 117.431 -1.226 RESID 52 (T): C 174.808 174.808 175.335 -0.527 RESID 52 (T): CA 61.891 61.891 60.637 1.254 RESID 52 (T): CB 70.076 70.076 70.662 -0.586 RESID 52 (T): H 8.199 8.199 8.396 -0.197 RESID 65 (C): N 117.553 117.553 120.264 -2.711 RESID 65 (C): C 176.948 176.948 174.383 2.565 RESID 65 (C): CA 57.900 57.900 56.224 1.676 RESID 65 (C): CB 30.290 30.290 27.108 3.182 RESID 65 (C): H 7.539 7.539 7.669 -0.130 RESID 66 (T): N 113.614 113.614 119.170 -5.556 RESID 66 (T): C 180.325 180.325 173.362 6.963 RESID 66 (T): CA 63.399 63.399 63.446 -0.047 RESID 66 (T): CB 69.281 69.281 69.243 0.038 RESID 66 (T): H 6.851 6.851 7.218 -0.367 RESID 67 (F): N 126.248 126.248 125.117 1.131 RESID 67 (F): C 174.424 174.424 173.965 0.459 RESID 67 (F): CA 56.184 56.184 56.713 -0.529 RESID 67 (F): CB 43.291 43.291 44.150 -0.859 RESID 67 (F): H 9.603 9.603 9.341 0.262 RESID 68 (V): N 121.310 121.310 119.177 2.133 RESID 68 (V): C 173.719 173.719 175.580 -1.861 RESID 68 (V): CA 60.935 60.935 60.703 0.232 RESID 68 (V): CB 34.522 34.522 34.025 0.497 RESID 68 (V): H 9.968 9.968 8.687 1.281 RESID 69 (L): N 127.011 127.011 128.842 -1.831 RESID 69 (L): C 177.152 177.152 178.059 -0.907 RESID 69 (L): CA 53.083 53.083 54.498 -1.415 RESID 69 (L): CB 39.652 39.652 39.365 0.287 RESID 69 (L): H 8.135 8.135 8.598 -0.463 RESID 70 (E): N 129.683 129.683 121.665 8.018 RESID 70 (E): C 174.869 174.869 176.792 -1.923 RESID 70 (E): CA 59.747 59.747 59.066 0.681 RESID 70 (E): CB 31.291 31.291 29.881 1.410 RESID 70 (E): H 8.654 8.654 8.365 0.289 RESID 71 (Q): N 110.287 110.287 116.964 -6.677 RESID 71 (Q): C 176.094 176.094 175.074 1.020 RESID 71 (Q): CA 54.030 54.030 54.533 -0.503 RESID 71 (Q): CB 33.112 33.112 32.549 0.563 RESID 71 (Q): H 7.318 7.318 7.638 -0.320 RESID 72 (S): N 116.205 116.205 117.637 -1.432 RESID 72 (S): C 174.035 174.035 173.347 0.688 RESID 72 (S): CA 58.132 58.132 58.530 -0.398 RESID 72 (S): CB 64.295 64.295 63.181 1.114 RESID 72 (S): H 8.380 8.380 8.787 -0.407 RESID 73 (L): N 127.858 127.858 125.248 2.610 RESID 73 (L): C 173.701 173.701 175.588 -1.887 RESID 73 (L): CA 53.347 53.347 53.471 -0.124 RESID 73 (L): CB 45.926 45.926 44.902 1.024 RESID 73 (L): H 9.532 9.532 8.896 0.636 RESID 74 (S): N 115.724 115.724 114.470 1.254 RESID 74 (S): C 177.541 177.541 176.054 1.487 RESID 74 (S): CA 57.905 57.905 57.844 0.060 RESID 74 (S): CB 63.901 63.901 63.468 0.434 RESID 74 (S): H 8.240 8.240 8.187 0.053 RESID 75 (V): N 122.994 122.994 127.627 -4.633 RESID 75 (V): C 174.610 174.610 177.309 -2.699 RESID 75 (V): CA 67.104 67.104 66.923 0.181 RESID 75 (V): CB 30.953 30.953 31.479 -0.526 RESID 75 (V): H 9.056 9.056 8.838 0.218 RESID 76 (R): N 119.193 119.193 120.440 -1.247 RESID 76 (R): C 178.228 178.228 178.157 0.071 RESID 76 (R): CA 59.087 59.087 59.901 -0.814 RESID 76 (R): CB 29.280 29.280 29.677 -0.397 RESID 76 (R): H 8.137 8.137 7.720 0.417 RESID 77 (A): N 122.977 122.977 120.306 2.671 RESID 77 (A): C 178.506 178.506 179.709 -1.203 RESID 77 (A): CA 54.926 54.926 54.764 0.162 RESID 77 (A): CB 18.231 18.231 18.197 0.035 RESID 77 (A): H 7.699 7.699 8.052 -0.353 RESID 78 (L): N 121.115 121.115 120.121 0.994 RESID 78 (L): C 180.640 180.640 178.413 2.227 RESID 78 (L): CA 57.985 57.985 57.357 0.628 RESID 78 (L): CB 40.522 40.522 41.260 -0.738 RESID 78 (L): H 8.303 8.303 8.226 0.077 RESID 79 (Q): N 116.873 116.873 117.356 -0.483 RESID 79 (Q): C 177.875 177.875 178.366 -0.491 RESID 79 (Q): CA 59.069 59.069 59.156 -0.086 RESID 79 (Q): CB 27.254 27.254 28.365 -1.111 RESID 79 (Q): H 8.390 8.390 8.266 0.124 RESID 80 (E): N 120.455 120.455 120.912 -0.457 RESID 80 (E): C 179.749 179.749 178.859 0.890 RESID 80 (E): CA 59.413 59.413 59.276 0.137 RESID 80 (E): CB 29.142 29.142 29.468 -0.326 RESID 80 (E): H 7.942 7.942 7.894 0.048 RESID 81 (M): N 120.541 120.541 118.385 2.156 RESID 81 (M): C 178.599 178.599 178.916 -0.317 RESID 81 (M): CA 59.665 59.665 59.352 0.312 RESID 81 (M): CB 32.534 32.534 32.851 -0.317 RESID 81 (M): H 7.870 7.870 8.061 -0.191 RESID 82 (L): N 119.662 119.662 118.286 1.376 RESID 82 (L): C 179.638 179.638 178.387 1.251 RESID 82 (L): CA 57.669 57.669 56.873 0.796 RESID 82 (L): CB 40.783 40.783 41.798 -1.015 RESID 82 (L): H 8.488 8.488 7.838 0.650 RESID 83 (A): N 120.827 120.827 120.161 0.666 RESID 83 (A): C 179.323 179.323 179.654 -0.331 RESID 83 (A): CA 54.073 54.073 54.404 -0.331 RESID 83 (A): CB 18.326 18.326 18.836 -0.510 RESID 83 (A): H 7.704 7.704 7.929 -0.225 RESID 84 (N): N 115.853 115.853 115.735 0.118 RESID 84 (N): C 178.944 178.944 176.503 2.441 RESID 84 (N): CA 54.167 54.167 55.475 -1.308 RESID 84 (N): CB 39.465 39.465 39.002 0.463 RESID 84 (N): H 7.729 7.729 8.040 -0.311 RESID 85 (T): N 112.611 112.611 110.227 2.384 RESID 85 (T): C 175.569 175.569 175.443 0.126 RESID 85 (T): CA 63.086 63.086 63.147 -0.061 RESID 85 (T): CB 70.071 70.071 68.743 1.328 RESID 85 (T): H 7.698 7.698 7.348 0.350 RESID 86 (V): N 121.812 121.812 120.023 1.789 RESID 86 (V): C 174.573 174.573 176.461 -1.888 RESID 86 (V): CA 62.811 62.811 64.599 -1.788 RESID 86 (V): CB 32.730 32.730 31.911 0.819 RESID 86 (V): H 7.874 7.874 7.556 0.318 RESID 87 (E): N 124.330 124.330 119.201 5.129 RESID 87 (E): C 176.280 176.280 176.174 0.106 RESID 87 (E): CA 56.877 56.877 57.036 -0.159 RESID 87 (E): CB 29.852 29.852 31.391 -1.539 RESID 87 (E): H 8.403 8.403 8.025 0.378 RESID 88 (K): N 122.065 122.065 117.013 5.052 RESID 88 (K): C 176.966 176.966 174.486 2.480 RESID 88 (K): CA 56.799 56.799 56.283 0.516 RESID 88 (K): CB 32.597 32.597 34.215 -1.618 RESID 88 (K): H 8.330 8.330 7.893 0.437 RESID 89 (S): N 116.192 116.192 116.850 -0.658 RESID 89 (S): C 176.865 176.865 173.575 3.290 RESID 89 (S): CA 59.008 59.008 58.086 0.922 RESID 89 (S): CB 63.765 63.765 64.528 -0.763 RESID 89 (S): H 8.247 8.247 8.429 -0.182 RESID 90 (E): N 122.006 122.006 121.142 0.864 RESID 90 (E): C 174.702 174.702 175.354 -0.652 RESID 90 (E): CA 57.231 57.231 56.452 0.779 RESID 90 (E): CB 29.442 29.442 29.480 -0.038 RESID 90 (E): H 8.560 8.560 8.434 0.126 RESID 91 (G): N 110.052 110.052 110.783 -0.731 RESID 91 (G): C 177.170 177.170 174.853 2.317 RESID 91 (G): CA 45.634 45.634 44.918 0.716 RESID 91 (G): H 8.358 8.358 8.305 0.053 RESID 92 (Q): N 120.053 120.053 118.114 1.939 RESID 92 (Q): C 173.905 173.905 177.219 -3.314 RESID 92 (Q): CA 55.261 55.261 56.510 -1.248 RESID 92 (Q): CB 29.573 29.573 28.863 0.709 RESID 92 (Q): H 8.075 8.075 8.561 -0.486 RESID 93 (V): N 123.434 123.434 115.599 7.835 RESID 93 (V): C 175.667 175.667 174.754 0.913 RESID 93 (V): CA 62.914 62.914 60.944 1.970 RESID 93 (V): CB 32.629 32.629 32.076 0.553 RESID 93 (V): H 8.370 8.370 7.311 1.059 RESID 94 (D): N 125.761 125.761 120.853 4.908 RESID 94 (D): C 175.704 175.704 175.985 -0.281 RESID 94 (D): CA 53.743 53.743 55.022 -1.279 RESID 94 (D): CB 40.771 40.771 40.664 0.107 RESID 94 (D): H 8.550 8.550 8.162 0.388 RESID 95 (V): N 125.064 125.064 118.386 6.678 RESID 95 (V): C 176.465 176.465 176.597 -0.132 RESID 95 (V): CA 65.487 65.487 63.911 1.576 RESID 95 (V): CB 31.773 31.773 31.272 0.501 RESID 95 (V): H 8.300 8.300 7.737 0.563 RESID 96 (E): N 120.880 120.880 122.715 -1.835 RESID 96 (E): C 177.523 177.523 178.070 -0.547 RESID 96 (E): CA 59.157 59.157 59.265 -0.108 RESID 96 (E): CB 28.575 28.575 29.403 -0.828 RESID 96 (E): H 8.297 8.297 8.771 -0.474 RESID 97 (K): N 121.943 121.943 117.890 4.053 RESID 97 (K): C 179.434 179.434 178.529 0.905 RESID 97 (K): CA 59.186 59.186 58.474 0.712 RESID 97 (K): CB 32.036 32.036 31.731 0.305 RESID 97 (K): H 7.979 7.979 8.368 -0.389 RESID 98 (W): N 121.420 121.420 121.489 -0.069 RESID 98 (W): C 178.673 178.673 178.143 0.530 RESID 98 (W): CA 60.176 60.176 60.406 -0.230 RESID 98 (W): CB 29.340 29.340 28.928 0.412 RESID 98 (W): H 8.202 8.202 8.111 0.091 RESID 99 (K): N 118.236 118.236 117.925 0.311 RESID 99 (K): C 177.374 177.374 178.953 -1.579 RESID 99 (K): CA 59.812 59.812 59.436 0.376 RESID 99 (K): CB 32.042 32.042 31.869 0.173 RESID 99 (K): H 8.346 8.346 8.551 -0.205 RESID 100 (F): N 120.365 120.365 120.978 -0.613 RESID 100 (F): C 179.193 179.193 177.125 2.068 RESID 100 (F): CA 60.902 60.902 61.598 -0.696 RESID 100 (F): CB 38.875 38.875 39.340 -0.465 RESID 100 (F): H 7.916 7.916 7.797 0.119 RESID 101 (M): N 121.837 121.837 121.082 0.755 RESID 101 (M): C 178.172 178.172 178.433 -0.261 RESID 101 (M): CA 58.625 58.625 59.249 -0.624 RESID 101 (M): CB 32.081 32.081 33.039 -0.958 RESID 101 (M): H 8.393 8.393 8.284 0.109 RESID 102 (M): N 119.901 119.901 117.111 2.790 RESID 102 (M): C 178.655 178.655 178.382 0.273 RESID 102 (M): CA 57.867 57.867 56.950 0.916 RESID 102 (M): CB 32.414 32.414 31.055 1.359 RESID 102 (M): H 8.174 8.174 8.701 -0.527 RESID 103 (K): N 120.555 120.555 121.091 -0.536 RESID 103 (K): C 177.857 177.857 179.183 -1.326 RESID 103 (K): CA 58.592 58.592 59.679 -1.087 RESID 103 (K): CB 31.816 31.816 32.263 -0.447 RESID 103 (K): H 7.899 7.899 7.991 -0.092 RESID 104 (T): N 115.450 115.450 116.346 -0.896 RESID 104 (T): C 179.267 179.267 176.155 3.112 RESID 104 (T): CA 64.914 64.914 66.639 -1.725 RESID 104 (T): CB 69.103 69.103 68.906 0.197 RESID 104 (T): H 7.895 7.895 8.035 -0.140 RESID 105 (A): N 124.862 124.862 124.185 0.677 RESID 105 (A): C 176.057 176.057 179.267 -3.210 RESID 105 (A): CA 54.106 54.106 54.695 -0.589 RESID 105 (A): CB 18.493 18.493 18.446 0.047 RESID 105 (A): H 7.896 7.896 7.864 0.032 RESID 106 (Q): N 117.285 117.285 115.824 1.461 RESID 106 (Q): C 178.655 178.655 178.499 0.156 RESID 106 (Q): CA 56.913 56.913 57.157 -0.244 RESID 106 (Q): CB 29.148 29.148 29.197 -0.049 RESID 106 (Q): H 7.944 7.944 8.140 -0.196 RESID 107 (G): N 107.494 107.494 107.124 0.370 RESID 107 (G): C 177.597 177.597 174.510 3.087 RESID 107 (G): CA 45.975 45.975 45.878 0.097 RESID 107 (G): H 7.852 7.852 7.929 -0.077 RESID 108 (G): N 109.642 109.642 107.265 2.377 RESID 108 (G): C 174.740 174.740 172.915 1.825 RESID 108 (G): CA 45.151 45.151 44.953 0.198 RESID 108 (G): H 8.313 8.313 7.736 0.577 RESID 109 (G): N 108.058 108.058 107.100 0.958 RESID 109 (G): C 174.313 174.313 174.179 0.134 RESID 109 (G): CA 44.659 44.659 45.197 -0.538 RESID 109 (G): H 8.059 8.059 8.311 -0.252 RESID 110 (H): N 118.432 118.432 119.804 -1.372 RESID 110 (H): C 173.348 173.348 175.106 -1.758 RESID 110 (H): CA 55.590 55.590 58.170 -2.580 RESID 110 (H): CB 28.502 28.502 31.361 -2.859 RESID 110 (H): H 8.261 8.261 8.485 -0.224 RESID 111 (R): N 122.052 122.052 115.646 6.406 RESID 111 (R): C 174.908 174.908 173.922 0.986 RESID 111 (R): CA 55.233 55.233 55.105 0.128 RESID 111 (R): CB 31.125 31.125 32.357 -1.232 RESID 111 (R): H 8.597 8.597 7.966 0.631 RESID 112 (T): N 120.248 120.248 117.878 2.370 RESID 112 (T): C 176.447 176.447 174.654 1.793 RESID 112 (T): CA 63.723 63.723 63.423 0.300 RESID 112 (T): CB 68.984 68.984 69.498 -0.514 RESID 112 (T): H 8.577 8.577 8.459 0.118 RESID 113 (L): N 130.382 130.382 126.294 4.088 RESID 113 (L): C 174.294 174.294 175.340 -1.046 RESID 113 (L): CA 56.791 56.791 54.894 1.897 RESID 113 (L): CB 41.705 41.705 42.676 -0.971 RESID 113 (L): H 8.515 8.515 8.885 -0.370 RESID 114 (L): N 118.829 118.829 122.485 -3.656 RESID 114 (L): C 175.278 175.278 176.703 -1.425 RESID 114 (L): CA 51.667 51.667 52.550 -0.883 RESID 114 (L): CB 42.454 42.454 44.152 -1.698 RESID 114 (L): H 6.454 6.454 8.073 -1.619 RESID 115 (Y): N 119.059 119.059 121.153 -2.094 RESID 115 (Y): C 177.152 177.152 177.450 -0.298 RESID 115 (Y): CA 62.452 62.452 60.688 1.764 RESID 115 (Y): CB 38.058 38.058 38.106 -0.048 RESID 115 (Y): H 8.797 8.797 8.703 0.094 RESID 116 (G): N 115.795 115.795 113.095 2.700 RESID 116 (G): C 178.061 178.061 173.930 4.131 RESID 116 (G): CA 45.100 45.100 45.179 -0.079 RESID 116 (G): H 9.672 9.672 9.166 0.506 RESID 117 (H): N 122.193 122.193 121.549 0.644 RESID 117 (H): C 175.463 175.463 173.847 1.616 RESID 117 (H): CA 56.119 56.119 55.677 0.442 RESID 117 (H): CB 32.293 32.293 30.331 1.962 RESID 117 (H): H 8.113 8.113 7.776 0.337 RESID 118 (A): N 120.893 120.893 126.842 -5.949 RESID 118 (A): C 173.775 173.775 176.095 -2.320 RESID 118 (A): CA 50.378 50.378 51.488 -1.110 RESID 118 (A): CB 21.646 21.646 19.638 2.008 RESID 118 (A): H 9.458 9.458 8.955 0.503 RESID 120 (L): N 119.631 119.631 124.528 -4.897 RESID 120 (L): C 173.367 173.367 174.749 -1.382 RESID 120 (L): CA 56.217 56.217 52.672 3.545 RESID 120 (L): CB 39.519 39.519 43.701 -4.182 RESID 120 (L): H 8.746 8.746 8.118 0.628 RESID 121 (L): N 118.900 118.900 126.882 -7.982 RESID 121 (L): C 171.400 171.400 175.933 -4.533 RESID 121 (L): CA 52.852 52.852 53.794 -0.942 RESID 121 (L): CB 43.452 43.452 42.855 0.597 RESID 121 (L): H 8.590 8.590 8.589 0.001 RESID 122 (R): N 123.588 123.588 124.972 -1.384 RESID 122 (R): C 176.465 176.465 175.495 0.970 RESID 122 (R): CA 54.403 54.403 53.958 0.445 RESID 122 (R): CB 32.897 32.897 31.639 1.258 RESID 122 (R): H 9.077 9.077 8.837 0.240 RESID 123 (H): N 131.440 131.440 127.757 3.683 RESID 123 (H): C 175.704 175.704 175.592 0.112 RESID 123 (H): CA 56.637 56.637 56.780 -0.143 RESID 123 (H): CB 31.261 31.261 30.220 1.042 RESID 123 (H): H 9.622 9.622 8.513 1.109 RESID 124 (S): N 127.024 127.024 125.014 2.010 RESID 124 (S): C 175.686 175.686 176.144 -0.458 RESID 124 (S): CA 62.010 62.010 61.875 0.135 RESID 124 (S): CB 62.912 62.912 62.794 0.118 RESID 124 (S): H 7.840 7.840 7.938 -0.098 RESID 125 (Y): N 119.708 119.708 120.700 -0.992 RESID 125 (Y): C 180.696 180.696 176.932 3.764 RESID 125 (Y): CA 60.903 60.903 60.584 0.320 RESID 125 (Y): CB 38.744 38.744 38.485 0.259 RESID 125 (Y): H 8.746 8.746 7.295 1.451 RESID 126 (S): N 110.333 110.333 113.053 -2.720 RESID 126 (S): C 176.543 176.543 176.105 0.438 RESID 126 (S): CA 59.366 59.366 59.264 0.102 RESID 126 (S): CB 65.282 65.282 64.680 0.602 RESID 126 (S): H 7.004 7.004 8.055 -1.051 RESID 127 (G): N 113.322 113.322 110.671 2.651 RESID 127 (G): C 176.428 176.428 173.988 2.440 RESID 127 (G): CA 46.064 46.064 45.592 0.472 RESID 127 (G): H 8.181 8.181 8.416 -0.235 RESID 128 (M): N 118.598 118.598 118.844 -0.246 RESID 128 (M): C 173.200 173.200 174.950 -1.750 RESID 128 (M): CA 55.429 55.429 56.475 -1.046 RESID 128 (M): CB 35.988 35.988 34.005 1.983 RESID 128 (M): H 7.551 7.551 7.507 0.044 RESID 129 (Y): N 116.715 116.715 114.495 2.220 RESID 129 (Y): C 172.884 172.884 175.870 -2.986 RESID 129 (Y): CA 58.658 58.658 57.139 1.519 RESID 129 (Y): CB 40.914 40.914 41.137 -0.223 RESID 129 (Y): H 8.923 8.923 8.483 0.440 RESID 130 (L): N 123.061 123.061 124.763 -1.702 RESID 130 (L): C 176.677 176.677 176.612 0.065 RESID 130 (L): CA 56.311 56.311 56.379 -0.068 RESID 130 (L): CB 42.909 42.909 42.334 0.575 RESID 130 (L): H 8.236 8.236 8.954 -0.718 RESID 131 (C): N 126.618 126.618 127.076 -0.458 RESID 131 (C): C 177.616 177.616 173.035 4.581 RESID 131 (C): CA 57.028 57.028 57.610 -0.582 RESID 131 (C): CB 32.339 32.339 31.409 0.930 RESID 131 (C): H 9.516 9.516 9.415 0.101 RESID 132 (C): N 124.860 124.860 127.849 -2.989 RESID 132 (C): C 172.309 172.309 174.372 -2.063 RESID 132 (C): CA 59.436 59.436 57.732 1.704 RESID 132 (C): CB 27.383 27.383 25.841 1.542 RESID 132 (C): H 8.142 8.142 8.270 -0.128 RESID 133 (L): N 131.382 131.382 127.534 3.848 RESID 133 (L): C 174.035 174.035 177.500 -3.465 RESID 133 (L): CA 54.799 54.799 55.202 -0.403 RESID 133 (L): CB 41.109 41.109 42.586 -1.477 RESID 133 (L): H 9.008 9.008 8.367 0.641 RESID 134 (S): N 112.103 112.103 113.615 -1.512 RESID 134 (S): C 175.519 175.519 174.631 0.888 RESID 134 (S): CA 58.320 58.320 59.511 -1.191 RESID 134 (S): CB 63.979 63.979 63.359 0.620 RESID 134 (S): H 8.229 8.229 8.584 -0.355 RESID 135 (T): N 111.693 111.693 113.115 -1.422 RESID 135 (T): C 174.535 174.535 175.241 -0.706 RESID 135 (T): CA 60.703 60.703 61.193 -0.490 RESID 135 (T): CB 70.624 70.624 70.067 0.557 RESID 135 (T): H 7.292 7.292 7.349 -0.057 RESID 136 (S): N 117.260 117.260 122.915 -5.655 RESID 136 (S): C 173.478 173.478 174.757 -1.279 RESID 136 (S): CA 57.537 57.537 61.950 -4.413 RESID 136 (S): CB 64.593 64.593 64.030 0.563 RESID 136 (S): H 8.544 8.544 9.111 -0.567 RESID 137 (R): N 124.804 124.804 113.218 11.586 RESID 137 (R): C 175.000 175.000 175.389 -0.389 RESID 137 (R): CA 56.922 56.922 56.794 0.128 RESID 137 (R): CB 30.733 30.733 30.969 -0.236 RESID 137 (R): H 9.231 9.231 8.030 1.201 RESID 138 (S): N 126.225 126.225 115.483 10.742 RESID 138 (S): C 175.871 175.871 175.229 0.642 RESID 138 (S): CA 61.891 61.891 58.663 3.228 RESID 138 (S): CB 62.730 62.730 63.484 -0.754 RESID 138 (S): H 7.891 7.891 8.226 -0.335 RESID 140 (T): N 114.799 114.799 114.350 0.449 RESID 140 (T): C 173.756 173.756 173.622 0.134 RESID 140 (T): CA 62.895 62.895 61.961 0.934 RESID 140 (T): CB 69.332 69.332 70.227 -0.895 RESID 140 (T): H 8.168 8.168 7.899 0.269 RESID 141 (D): N 121.772 121.772 113.353 8.419 RESID 141 (D): C 174.795 174.795 175.936 -1.141 RESID 141 (D): CA 54.001 54.001 54.579 -0.578 RESID 141 (D): CB 40.914 40.914 41.498 -0.584 RESID 141 (D): H 8.049 8.049 8.486 -0.437 RESID 142 (K): N 121.585 121.585 119.579 2.006 RESID 142 (K): C 176.274 176.274 176.545 -0.271 RESID 142 (K): CA 57.106 57.106 56.463 0.643 RESID 142 (K): CB 31.369 31.369 33.566 -2.197 RESID 142 (K): H 8.376 8.376 8.102 0.274 RESID 143 (L): N 119.604 119.604 119.868 -0.264 RESID 143 (L): C 176.798 176.798 176.771 0.027 RESID 143 (L): CA 55.261 55.261 56.948 -1.687 RESID 143 (L): CB 41.487 41.487 41.497 -0.010 RESID 143 (L): H 8.262 8.262 7.950 0.312 RESID 144 (A): N 123.881 123.881 116.799 7.082 RESID 144 (A): C 176.410 176.410 176.320 0.090 RESID 144 (A): CA 51.335 51.335 50.209 1.126 RESID 144 (A): CB 20.924 20.924 21.698 -0.774 RESID 144 (A): H 7.614 7.614 7.513 0.101 RESID 145 (F): N 120.083 120.083 118.476 1.607 RESID 145 (F): C 176.948 176.948 175.501 1.447 RESID 145 (F): CA 55.872 55.872 56.179 -0.307 RESID 145 (F): CB 42.468 42.468 41.359 1.109 RESID 145 (F): H 8.647 8.647 8.597 0.050 RESID 146 (D): N 119.893 119.893 120.403 -0.510 RESID 146 (D): C 175.519 175.519 174.524 0.995 RESID 146 (D): CA 54.679 54.679 54.755 -0.076 RESID 146 (D): CB 42.169 42.169 42.763 -0.594 RESID 146 (D): H 8.692 8.692 8.989 -0.297 RESID 147 (V): N 118.800 118.800 121.975 -3.175 RESID 147 (V): C 174.053 174.053 175.558 -1.505 RESID 147 (V): CA 60.671 60.671 61.413 -0.742 RESID 147 (V): CB 35.326 35.326 32.961 2.365 RESID 147 (V): H 8.224 8.224 8.523 -0.299 RESID 148 (G): N 113.226 113.226 114.704 -1.478 RESID 148 (G): C 175.141 175.141 172.273 2.868 RESID 148 (G): CA 45.384 45.384 43.763 1.621 RESID 148 (G): H 8.594 8.594 8.831 -0.237 RESID 149 (L): N 120.880 120.880 119.397 1.483 RESID 149 (L): C 170.973 170.973 176.049 -5.076 RESID 149 (L): CA 53.299 53.299 53.690 -0.391 RESID 149 (L): CB 43.938 43.938 45.591 -1.653 RESID 149 (L): H 8.303 8.303 8.084 0.219 RESID 150 (Q): N 118.978 118.978 119.843 -0.865 RESID 150 (Q): C 177.133 177.133 175.822 1.311 RESID 150 (Q): CA 54.723 54.723 55.072 -0.348 RESID 150 (Q): CB 32.690 32.690 32.544 0.146 RESID 150 (Q): H 9.115 9.115 8.736 0.379 RESID 151 (E): N 121.344 121.344 125.248 -3.904 RESID 151 (E): C 175.333 175.333 175.676 -0.343 RESID 151 (E): CA 59.140 59.140 58.562 0.577 RESID 151 (E): CB 30.735 30.735 29.882 0.853 RESID 151 (E): H 9.142 9.142 8.872 0.270 RESID 152 (D): N 117.494 117.494 117.676 -0.182 RESID 152 (D): C 176.391 176.391 176.459 -0.068 RESID 152 (D): CA 54.139 54.139 54.502 -0.363 RESID 152 (D): CB 41.920 41.920 41.005 0.915 RESID 152 (D): H 8.023 8.023 8.041 -0.018 RESID 153 (T): N 111.969 111.969 106.995 4.974 RESID 153 (T): C 175.964 175.964 175.004 0.960 RESID 153 (T): CA 61.894 61.894 61.685 0.209 RESID 153 (T): CB 68.903 68.903 69.052 -0.149 RESID 153 (T): H 7.985 7.985 8.046 -0.061 RESID 154 (T): N 113.978 113.978 113.910 0.068 RESID 154 (T): C 175.000 175.000 175.237 -0.237 RESID 154 (T): CA 62.359 62.359 63.678 -1.319 RESID 154 (T): CB 69.210 69.210 68.639 0.571 RESID 154 (T): H 7.790 7.790 7.692 0.098 RESID 155 (G): N 108.411 108.411 114.157 -5.746 RESID 155 (G): C 174.702 174.702 172.474 2.228 RESID 155 (G): CA 44.737 44.737 44.734 0.003 RESID 155 (G): H 7.639 7.639 8.099 -0.460 RESID 156 (E): N 118.666 118.666 120.503 -1.837 RESID 156 (E): C 173.571 173.571 177.855 -4.284 RESID 156 (E): CA 59.352 59.352 57.039 2.312 RESID 156 (E): CB 31.248 31.248 30.272 0.976 RESID 156 (E): H 8.606 8.606 8.717 -0.111 RESID 157 (A): N 118.664 118.664 123.632 -4.968 RESID 157 (A): C 177.727 177.727 178.262 -0.535 RESID 157 (A): CA 55.063 55.063 54.908 0.155 RESID 157 (A): CB 18.856 18.856 18.164 0.692 RESID 157 (A): H 8.159 8.159 8.568 -0.409 RESID 158 (C): N 114.681 114.681 115.179 -0.498 RESID 158 (C): C 179.972 179.972 173.387 6.585 RESID 158 (C): CA 57.585 57.585 57.498 0.086 RESID 158 (C): CB 27.977 27.977 25.850 2.127 RESID 158 (C): H 7.973 7.973 8.305 -0.332 RESID 165 (A): N 122.416 122.416 128.035 -5.619 RESID 165 (A): C 176.743 176.743 177.776 -1.033 RESID 165 (A): CA 52.390 52.390 53.752 -1.362 RESID 165 (A): CB 20.486 20.486 19.404 1.082 RESID 165 (A): H 8.190 8.190 8.588 -0.398 RESID 166 (S): N 111.681 111.681 112.837 -1.156 RESID 166 (S): C 176.876 176.876 174.477 2.399 RESID 166 (S): CA 56.863 56.863 57.309 -0.446 RESID 166 (S): CB 65.738 65.738 64.754 0.984 RESID 166 (S): H 7.690 7.690 7.841 -0.151 RESID 167 (K): N 121.655 121.655 118.590 3.065 RESID 167 (K): C 175.241 175.241 176.478 -1.237 RESID 167 (K): CA 55.297 55.297 56.925 -1.627 RESID 167 (K): CB 31.364 31.364 32.271 -0.907 RESID 167 (K): H 8.230 8.230 8.563 -0.333 RESID 168 (Q): N 117.832 117.832 116.912 0.920 RESID 168 (Q): C 176.836 176.836 176.682 0.154 RESID 168 (Q): CA 57.366 57.366 56.227 1.139 RESID 168 (Q): CB 28.979 28.979 28.663 0.316 RESID 168 (Q): H 8.134 8.134 8.107 0.027 RESID 169 (R): N 117.052 117.052 120.561 -3.509 RESID 169 (R): C 175.946 175.946 175.162 0.784 RESID 169 (R): CA 52.885 52.885 54.845 -1.960 RESID 169 (R): CB 32.795 32.795 30.898 1.897 RESID 169 (R): H 7.209 7.209 7.845 -0.636 RESID 170 (S): N 114.335 114.335 114.768 -0.433 RESID 170 (S): C 174.387 174.387 173.607 0.780 RESID 170 (S): CA 56.976 56.976 56.732 0.244 RESID 170 (S): CB 66.348 66.348 67.103 -0.755 RESID 170 (S): H 8.279 8.279 8.438 -0.159 RESID 171 (E): N 121.428 121.428 120.128 1.300 RESID 171 (E): C 173.293 173.293 177.304 -4.011 RESID 171 (E): CA 58.658 58.658 57.475 1.183 RESID 171 (E): CB 28.693 28.693 28.863 -0.170 RESID 171 (E): H 8.540 8.540 8.692 -0.152 RESID 172 (G): N 113.162 113.162 114.168 -1.006 RESID 172 (G): C 177.504 177.504 174.576 2.928 RESID 172 (G): CA 45.452 45.452 44.992 0.460 RESID 172 (G): H 8.676 8.676 9.048 -0.372 RESID 173 (E): N 119.545 119.545 121.420 -1.875 RESID 173 (E): C 173.311 173.311 176.111 -2.800 RESID 173 (E): CA 55.689 55.689 56.699 -1.010 RESID 173 (E): CB 31.204 31.204 30.767 0.437 RESID 173 (E): H 7.805 7.805 7.827 -0.022 RESID 174 (K): N 120.834 120.834 121.204 -0.370 RESID 174 (K): C 175.352 175.352 177.008 -1.656 RESID 174 (K): CA 57.207 57.207 57.029 0.178 RESID 174 (K): CB 34.185 34.185 32.843 1.342 RESID 174 (K): H 8.215 8.215 8.496 -0.281 RESID 175 (V): N 122.529 122.529 124.669 -2.140 RESID 175 (V): C 176.595 176.595 175.284 1.311 RESID 175 (V): CA 63.046 63.046 62.059 0.987 RESID 175 (V): CB 31.265 31.265 31.854 -0.589 RESID 175 (V): H 7.914 7.914 8.536 -0.622 RESID 176 (R): N 127.622 127.622 127.762 -0.140 RESID 176 (R): C 175.742 175.742 176.807 -1.065 RESID 176 (R): CA 55.767 55.767 55.191 0.576 RESID 176 (R): CB 30.480 30.480 31.303 -0.823 RESID 176 (R): H 7.570 7.570 8.711 -1.141 RESID 177 (V): N 122.521 122.521 123.059 -0.538 RESID 177 (V): C 177.523 177.523 177.364 0.159 RESID 177 (V): CA 65.322 65.322 64.131 1.191 RESID 177 (V): CB 31.431 31.431 30.622 0.809 RESID 177 (V): H 8.276 8.276 7.955 0.321 RESID 179 (D): N 122.577 122.577 123.411 -0.834 RESID 179 (D): C 174.554 174.554 175.804 -1.250 RESID 179 (D): CA 54.687 54.687 54.853 -0.166 RESID 179 (D): CB 40.417 40.417 41.199 -0.782 RESID 179 (D): H 7.848 7.848 7.945 -0.097 RESID 180 (D): N 121.916 121.916 124.080 -2.164 RESID 180 (D): C 174.610 174.610 175.913 -1.303 RESID 180 (D): CA 54.379 54.379 54.848 -0.469 RESID 180 (D): CB 42.178 42.178 40.870 1.308 RESID 180 (D): H 8.521 8.521 8.516 0.005 RESID 181 (L): N 121.499 121.499 123.773 -2.274 RESID 181 (L): C 175.166 175.166 176.701 -1.535 RESID 181 (L): CA 54.379 54.379 53.716 0.663 RESID 181 (L): CB 45.395 45.395 44.522 0.873 RESID 181 (L): H 9.782 9.782 9.103 0.679 RESID 185 (S): N 122.939 122.939 123.692 -0.753 RESID 185 (S): C 175.871 175.871 174.936 0.935 RESID 185 (S): CA 57.514 57.514 59.188 -1.675 RESID 185 (S): CB 62.772 62.772 63.144 -0.372 RESID 185 (S): H 9.183 9.183 8.960 0.223 RESID 186 (V): N 131.799 131.799 126.494 5.305 RESID 186 (V): C 177.226 177.226 177.113 0.113 RESID 186 (V): CA 65.883 65.883 65.236 0.647 RESID 186 (V): CB 31.190 31.190 31.243 -0.053 RESID 186 (V): H 8.285 8.285 8.274 0.011 RESID 187 (S): N 110.228 110.228 115.221 -4.993 RESID 187 (S): C 177.077 177.077 175.215 1.862 RESID 187 (S): CA 60.200 60.200 60.445 -0.245 RESID 187 (S): CB 62.264 62.264 63.391 -1.127 RESID 187 (S): H 7.000 7.000 7.926 -0.926 RESID 188 (S): N 115.022 115.022 115.076 -0.054 RESID 188 (S): C 176.632 176.632 172.804 3.828 RESID 188 (S): CA 58.889 58.889 58.090 0.799 RESID 188 (S): CB 66.818 66.818 63.679 3.139 RESID 188 (S): H 7.886 7.886 7.674 0.212 RESID 189 (E): N 118.477 118.477 118.765 -0.288 RESID 189 (E): C 175.000 175.000 174.474 0.526 RESID 189 (E): CA 58.562 58.562 57.904 0.659 RESID 189 (E): CB 27.420 27.420 27.523 -0.103 RESID 189 (E): H 7.929 7.929 8.120 -0.191 RESID 190 (R): N 116.828 116.828 116.819 0.009 RESID 190 (R): C 173.868 173.868 175.845 -1.977 RESID 190 (R): CA 54.238 54.238 54.432 -0.194 RESID 190 (R): CB 32.141 32.141 33.231 -1.090 RESID 190 (R): H 6.723 6.723 7.270 -0.547 RESID 191 (Y): N 118.733 118.733 121.288 -2.555 RESID 191 (Y): C 174.368 174.368 177.352 -2.984 RESID 191 (Y): CA 57.405 57.405 58.748 -1.343 RESID 191 (Y): CB 39.444 39.444 39.459 -0.015 RESID 191 (Y): H 8.912 8.912 8.980 -0.068 RESID 192 (L): N 123.460 123.460 124.493 -1.033 RESID 192 (L): C 176.753 176.753 176.123 0.630 RESID 192 (L): CA 57.061 57.061 54.228 2.833 RESID 192 (L): CB 41.351 41.351 40.589 0.763 RESID 192 (L): H 8.836 8.836 8.922 -0.086 RESID 193 (H): N 134.195 134.195 125.255 8.940 RESID 193 (H): C 178.766 178.766 174.446 4.320 RESID 193 (H): CA 56.349 56.349 56.163 0.186 RESID 193 (H): CB 31.613 31.613 31.802 -0.189 RESID 193 (H): H 10.227 10.227 8.915 1.312 RESID 194 (L): N 128.500 128.500 127.467 1.033 RESID 194 (L): C 170.268 170.268 175.058 -4.790 RESID 194 (L): CA 54.139 54.139 53.857 0.282 RESID 194 (L): CB 44.036 44.036 43.204 0.832 RESID 194 (L): H 7.784 7.784 7.662 0.122 RESID 195 (S): N 122.195 122.195 122.075 0.120 RESID 195 (S): C 174.740 174.740 173.279 1.461 RESID 195 (S): CA 56.814 56.814 56.686 0.128 RESID 195 (S): CB 66.260 66.260 65.829 0.431 RESID 195 (S): H 9.042 9.042 8.909 0.133 RESID 196 (Y): N 124.809 124.809 127.943 -3.134 RESID 196 (Y): C 172.439 172.439 175.473 -3.034 RESID 196 (Y): CA 57.019 57.019 56.431 0.588 RESID 196 (Y): CB 39.817 39.817 38.314 1.503 RESID 196 (Y): H 8.657 8.657 8.858 -0.201 RESID 197 (G): N 114.111 114.111 114.850 -0.739 RESID 197 (G): C 176.113 176.113 174.074 2.039 RESID 197 (G): CA 45.492 45.492 44.047 1.445 RESID 197 (G): H 8.030 8.030 8.153 -0.123 RESID 200 (S): N 113.158 113.158 115.984 -2.826 RESID 200 (S): C 172.661 172.661 171.891 0.770 RESID 200 (S): CA 56.890 56.890 57.439 -0.549 RESID 200 (S): CB 65.522 65.522 65.642 -0.120 RESID 200 (S): H 6.893 6.893 7.015 -0.122 RESID 201 (W): N 122.521 122.521 119.927 2.594 RESID 201 (W): C 171.813 171.813 175.942 -4.129 RESID 201 (W): CA 56.990 56.990 56.434 0.557 RESID 201 (W): CB 31.501 31.501 31.475 0.026 RESID 201 (W): H 8.243 8.243 8.268 -0.025 RESID 202 (H): N 121.171 121.171 118.404 2.767 RESID 202 (H): C 173.805 173.805 173.675 0.130 RESID 202 (H): CA 55.169 55.169 54.866 0.303 RESID 202 (H): CB 32.254 32.254 34.092 -1.838 RESID 202 (H): H 9.383 9.383 9.330 0.053 RESID 203 (V): N 119.943 119.943 121.615 -1.672 RESID 203 (V): C 172.439 172.439 174.455 -2.016 RESID 203 (V): CA 58.683 58.683 59.709 -1.026 RESID 203 (V): CB 33.957 33.957 34.529 -0.572 RESID 203 (V): H 8.649 8.649 8.862 -0.213 RESID 204 (D): N 127.907 127.907 126.197 1.710 RESID 204 (D): C 173.162 173.162 173.828 -0.666 RESID 204 (D): CA 53.545 53.545 52.891 0.654 RESID 204 (D): CB 42.169 42.169 44.344 -2.175 RESID 204 (D): H 9.822 9.822 8.982 0.840 RESID 205 (A): N 121.047 121.047 121.208 -0.161 RESID 205 (A): C 172.754 172.754 176.289 -3.535 RESID 205 (A): CA 50.147 50.147 50.620 -0.473 RESID 205 (A): CB 19.642 19.642 19.366 0.276 RESID 205 (A): H 9.176 9.176 8.484 0.692 RESID 206 (A): N 127.318 127.318 126.273 1.045 RESID 206 (A): C 176.465 176.465 175.961 0.504 RESID 206 (A): CA 50.609 50.609 50.241 0.368 RESID 206 (A): CB 23.819 23.819 21.788 2.031 RESID 206 (A): H 9.088 9.088 7.978 1.110 RESID 207 (F): N 117.878 117.878 117.084 0.794 RESID 207 (F): C 176.576 176.576 175.704 0.872 RESID 207 (F): CA 59.714 59.714 58.779 0.935 RESID 207 (F): CB 38.239 38.239 38.804 -0.565 RESID 207 (F): H 8.953 8.953 8.444 0.509 RESID 208 (Q): N 117.531 117.531 116.946 0.585 RESID 208 (Q): C 175.166 175.166 175.558 -0.392 RESID 208 (Q): CA 55.096 55.096 53.964 1.133 RESID 208 (Q): CB 30.437 30.437 30.237 0.200 RESID 208 (Q): H 6.613 6.613 7.750 -1.137 RESID 209 (Q): N 117.318 117.318 122.004 -4.686 RESID 209 (Q): C 173.162 173.162 175.676 -2.514 RESID 209 (Q): CA 56.217 56.217 56.913 -0.696 RESID 209 (Q): CB 29.912 29.912 29.418 0.494 RESID 209 (Q): H 8.108 8.108 8.287 -0.179 RESID 210 (T): N 116.616 116.616 113.388 3.228 RESID 210 (T): C 176.150 176.150 172.707 3.443 RESID 210 (T): CA 62.848 62.848 62.080 0.768 RESID 210 (T): CB 73.244 73.244 70.449 2.795 RESID 210 (T): H 6.641 6.641 8.301 -1.660 RESID 211 (L): N 126.776 126.776 127.258 -0.482 RESID 211 (L): C 171.418 171.418 175.689 -4.271 RESID 211 (L): CA 55.012 55.012 54.831 0.181 RESID 211 (L): CB 41.627 41.627 42.346 -0.719 RESID 211 (L): H 8.418 8.418 8.403 0.015 RESID 212 (W): N 124.678 124.678 124.461 0.217 RESID 212 (W): C 175.742 175.742 175.789 -0.047 RESID 212 (W): CA 56.052 56.052 55.692 0.360 RESID 212 (W): CB 31.169 31.169 32.950 -1.781 RESID 212 (W): H 9.462 9.462 9.213 0.249 RESID 213 (S): N 118.197 118.197 117.140 1.057 RESID 213 (S): C 175.575 175.575 173.894 1.681 RESID 213 (S): CA 57.141 57.141 55.942 1.199 RESID 213 (S): CB 64.800 64.800 63.288 1.512 RESID 213 (S): H 9.642 9.642 9.403 0.239 RESID 214 (V): N 125.581 125.581 130.572 -4.991 RESID 214 (V): C 174.183 174.183 174.878 -0.695 RESID 214 (V): CA 61.398 61.398 62.037 -0.639 RESID 214 (V): CB 32.502 32.502 31.645 0.857 RESID 214 (V): H 8.433 8.433 8.584 -0.151 RESID 215 (A): N 130.074 130.074 131.501 -1.427 RESID 215 (A): C 174.647 174.647 174.312 0.335 RESID 215 (A): CA 49.058 49.058 48.472 0.586 RESID 215 (A): CB 20.299 20.299 20.359 -0.060 RESID 215 (A): H 8.572 8.572 8.379 0.193 N HA C CA CB H RESID 14 (L): -1.031 ----- -0.349 0.173 1.986 -0.725 RESID 15 (R): -1.352 ----- -1.665 1.148 1.907 0.396 RESID 16 (T): -1.508 ----- 0.481 0.218 -0.214 0.266 RESID 17 (D): -3.108 ----- 0.431 0.709 -0.528 0.259 RESID 18 (D): 1.329 ----- 0.047 1.584 -0.632 0.392 RESID 19 (E): -2.382 ----- -0.978 -1.333 0.379 -0.419 RESID 20 (V): -3.380 ----- 3.134 0.306 0.482 0.577 RESID 21 (V): 0.123 ----- -0.328 0.428 -0.497 -0.288 RESID 22 (L): 0.411 ----- -1.200 1.409 0.293 1.224 RESID 23 (Q): -2.631 ----- 0.418 -0.435 0.154 0.356 RESID 24 (C): -0.081 ----- 0.502 -0.640 -0.404 -0.175 RESID 25 (T): -3.725 ----- -1.209 -1.028 1.088 -0.145 RESID 26 (A): -1.814 ----- -2.431 0.462 1.366 0.003 RESID 27 (T): -1.862 ----- -0.789 0.421 -1.427 -0.129 RESID 28 (I): 1.515 ----- -0.672 -1.024 -0.590 -0.139 RESID 29 (H): 1.809 ----- 1.073 0.108 -0.261 0.688 RESID 31 (E): 1.726 ----- 1.182 -0.087 -0.598 0.292 RESID 32 (Q): -3.406 ----- 0.435 -0.159 -1.499 -0.117 RESID 33 (Q): 3.297 ----- 2.134 -0.063 -1.041 0.047 RESID 34 (K): 4.225 ----- -1.080 0.505 -3.259 0.397 RESID 35 (L): 3.114 ----- -0.086 0.390 -1.088 0.386 RESID 36 (C): -3.291 ----- 1.478 0.524 0.672 0.434 RESID 37 (L): -0.110 ----- -0.867 0.791 0.273 -0.089 RESID 38 (A): -1.120 ----- -0.638 1.185 1.756 0.196 RESID 39 (A): -3.072 ----- -0.047 -0.220 -0.562 -0.883 RESID 40 (E): 1.976 ----- 0.132 1.357 -0.836 -0.336 RESID 41 (G): 1.071 ----- 3.508 0.628 ----- -0.486 RESID 43 (G): -3.055 ----- 2.387 0.018 ----- 0.866 RESID 44 (N): -5.643 ----- -1.542 1.554 -0.072 -0.621 RESID 45 (R): 2.324 ----- -0.156 -1.191 3.751 0.232 RESID 46 (L): 6.427 ----- -0.779 0.207 -0.275 1.015 RESID 47 (C): -0.884 ----- 1.639 -3.981 3.627 0.485 RESID 48 (F): -4.223 ----- -2.625 1.595 3.187 0.137 RESID 49 (L): 2.899 ----- -0.144 -0.474 -2.838 0.232 RESID 50 (E): 0.380 ----- 2.005 2.157 -2.068 0.212 RESID 51 (S): -2.620 ----- 1.614 -0.448 0.112 -0.400 RESID 52 (T): -1.226 ----- -0.527 1.254 -0.586 -0.197 RESID 65 (C): -2.711 ----- 2.565 1.676 3.182 -0.130 RESID 66 (T): -5.556 ----- 6.963 -0.047 0.038 -0.367 RESID 67 (F): 1.131 ----- 0.459 -0.529 -0.859 0.262 RESID 68 (V): 2.133 ----- -1.861 0.232 0.497 1.281 RESID 69 (L): -1.831 ----- -0.907 -1.415 0.287 -0.463 RESID 70 (E): 8.018 ----- -1.923 0.681 1.410 0.289 RESID 71 (Q): -6.677 ----- 1.020 -0.503 0.563 -0.320 RESID 72 (S): -1.432 ----- 0.688 -0.398 1.114 -0.407 RESID 73 (L): 2.610 ----- -1.887 -0.124 1.024 0.636 RESID 74 (S): 1.254 ----- 1.487 0.060 0.434 0.053 RESID 75 (V): -4.633 ----- -2.699 0.181 -0.526 0.218 RESID 76 (R): -1.247 ----- 0.071 -0.814 -0.397 0.417 RESID 77 (A): 2.671 ----- -1.203 0.162 0.035 -0.353 RESID 78 (L): 0.994 ----- 2.227 0.628 -0.738 0.077 RESID 79 (Q): -0.483 ----- -0.491 -0.086 -1.111 0.124 RESID 80 (E): -0.457 ----- 0.890 0.137 -0.326 0.048 RESID 81 (M): 2.156 ----- -0.317 0.312 -0.317 -0.191 RESID 82 (L): 1.376 ----- 1.251 0.796 -1.015 0.650 RESID 83 (A): 0.666 ----- -0.331 -0.331 -0.510 -0.225 RESID 84 (N): 0.118 ----- 2.441 -1.308 0.463 -0.311 RESID 85 (T): 2.384 ----- 0.126 -0.061 1.328 0.350 RESID 86 (V): 1.789 ----- -1.888 -1.788 0.819 0.318 RESID 87 (E): 5.129 ----- 0.106 -0.159 -1.539 0.378 RESID 88 (K): 5.052 ----- 2.480 0.516 -1.618 0.437 RESID 89 (S): -0.658 ----- 3.290 0.922 -0.763 -0.182 RESID 90 (E): 0.864 ----- -0.652 0.779 -0.038 0.126 RESID 91 (G): -0.731 ----- 2.317 0.716 ----- 0.053 RESID 92 (Q): 1.939 ----- -3.314 -1.248 0.709 -0.486 RESID 93 (V): 7.835 ----- 0.913 1.970 0.553 1.059 RESID 94 (D): 4.908 ----- -0.281 -1.279 0.107 0.388 RESID 95 (V): 6.678 ----- -0.132 1.576 0.501 0.563 RESID 96 (E): -1.835 ----- -0.547 -0.108 -0.828 -0.474 RESID 97 (K): 4.053 ----- 0.905 0.712 0.305 -0.389 RESID 98 (W): -0.069 ----- 0.530 -0.230 0.412 0.091 RESID 99 (K): 0.311 ----- -1.579 0.376 0.173 -0.205 RESID 100 (F): -0.613 ----- 2.068 -0.696 -0.465 0.119 RESID 101 (M): 0.755 ----- -0.261 -0.624 -0.958 0.109 RESID 102 (M): 2.790 ----- 0.273 0.916 1.359 -0.527 RESID 103 (K): -0.536 ----- -1.326 -1.087 -0.447 -0.092 RESID 104 (T): -0.896 ----- 3.112 -1.725 0.197 -0.140 RESID 105 (A): 0.677 ----- -3.210 -0.589 0.047 0.032 RESID 106 (Q): 1.461 ----- 0.156 -0.244 -0.049 -0.196 RESID 107 (G): 0.370 ----- 3.087 0.097 ----- -0.077 RESID 108 (G): 2.377 ----- 1.825 0.198 ----- 0.577 RESID 109 (G): 0.958 ----- 0.134 -0.538 ----- -0.252 RESID 110 (H): -1.372 ----- -1.758 -2.580 -2.859 -0.224 RESID 111 (R): 6.406 ----- 0.986 0.128 -1.232 0.631 RESID 112 (T): 2.370 ----- 1.793 0.300 -0.514 0.118 RESID 113 (L): 4.088 ----- -1.046 1.897 -0.971 -0.370 RESID 114 (L): -3.656 ----- -1.425 -0.883 -1.698 -1.619 RESID 115 (Y): -2.094 ----- -0.298 1.764 -0.048 0.094 RESID 116 (G): 2.700 ----- 4.131 -0.079 ----- 0.506 RESID 117 (H): 0.644 ----- 1.616 0.442 1.962 0.337 RESID 118 (A): -5.949 ----- -2.320 -1.110 2.008 0.503 RESID 120 (L): -4.897 ----- -1.382 3.545 -4.182 0.628 RESID 121 (L): -7.982 ----- -4.533 -0.942 0.597 0.001 RESID 122 (R): -1.384 ----- 0.970 0.445 1.258 0.240 RESID 123 (H): 3.683 ----- 0.112 -0.143 1.042 1.109 RESID 124 (S): 2.010 ----- -0.458 0.135 0.118 -0.098 RESID 125 (Y): -0.992 ----- 3.764 0.320 0.259 1.451 RESID 126 (S): -2.720 ----- 0.438 0.102 0.602 -1.051 RESID 127 (G): 2.651 ----- 2.440 0.472 ----- -0.235 RESID 128 (M): -0.246 ----- -1.750 -1.046 1.983 0.044 RESID 129 (Y): 2.220 ----- -2.986 1.519 -0.223 0.440 RESID 130 (L): -1.702 ----- 0.065 -0.068 0.575 -0.718 RESID 131 (C): -0.458 ----- 4.581 -0.582 0.930 0.101 RESID 132 (C): -2.989 ----- -2.063 1.704 1.542 -0.128 RESID 133 (L): 3.848 ----- -3.465 -0.403 -1.477 0.641 RESID 134 (S): -1.512 ----- 0.888 -1.191 0.620 -0.355 RESID 135 (T): -1.422 ----- -0.706 -0.490 0.557 -0.057 RESID 136 (S): -5.655 ----- -1.279 -4.413 0.563 -0.567 RESID 137 (R): 11.586 ----- -0.389 0.128 -0.236 1.201 RESID 138 (S): 10.742 ----- 0.642 3.228 -0.754 -0.335 RESID 140 (T): 0.449 ----- 0.134 0.934 -0.895 0.269 RESID 141 (D): 8.419 ----- -1.141 -0.578 -0.584 -0.437 RESID 142 (K): 2.006 ----- -0.271 0.643 -2.197 0.274 RESID 143 (L): -0.264 ----- 0.027 -1.687 -0.010 0.312 RESID 144 (A): 7.082 ----- 0.090 1.126 -0.774 0.101 RESID 145 (F): 1.607 ----- 1.447 -0.307 1.109 0.050 RESID 146 (D): -0.510 ----- 0.995 -0.076 -0.594 -0.297 RESID 147 (V): -3.175 ----- -1.505 -0.742 2.365 -0.299 RESID 148 (G): -1.478 ----- 2.868 1.621 ----- -0.237 RESID 149 (L): 1.483 ----- -5.076 -0.391 -1.653 0.219 RESID 150 (Q): -0.865 ----- 1.311 -0.348 0.146 0.379 RESID 151 (E): -3.904 ----- -0.343 0.577 0.853 0.270 RESID 152 (D): -0.182 ----- -0.068 -0.363 0.915 -0.018 RESID 153 (T): 4.974 ----- 0.960 0.209 -0.149 -0.061 RESID 154 (T): 0.068 ----- -0.237 -1.319 0.571 0.098 RESID 155 (G): -5.746 ----- 2.228 0.003 ----- -0.460 RESID 156 (E): -1.837 ----- -4.284 2.312 0.976 -0.111 RESID 157 (A): -4.968 ----- -0.535 0.155 0.692 -0.409 RESID 158 (C): -0.498 ----- 6.585 0.086 2.127 -0.332 RESID 165 (A): -5.619 ----- -1.033 -1.362 1.082 -0.398 RESID 166 (S): -1.156 ----- 2.399 -0.446 0.984 -0.151 RESID 167 (K): 3.065 ----- -1.237 -1.627 -0.907 -0.333 RESID 168 (Q): 0.920 ----- 0.154 1.139 0.316 0.027 RESID 169 (R): -3.509 ----- 0.784 -1.960 1.897 -0.636 RESID 170 (S): -0.433 ----- 0.780 0.244 -0.755 -0.159 RESID 171 (E): 1.300 ----- -4.011 1.183 -0.170 -0.152 RESID 172 (G): -1.006 ----- 2.928 0.460 ----- -0.372 RESID 173 (E): -1.875 ----- -2.800 -1.010 0.437 -0.022 RESID 174 (K): -0.370 ----- -1.656 0.178 1.342 -0.281 RESID 175 (V): -2.140 ----- 1.311 0.987 -0.589 -0.622 RESID 176 (R): -0.140 ----- -1.065 0.576 -0.823 -1.141 RESID 177 (V): -0.538 ----- 0.159 1.191 0.809 0.321 RESID 179 (D): -0.834 ----- -1.250 -0.166 -0.782 -0.097 RESID 180 (D): -2.164 ----- -1.303 -0.469 1.308 0.005 RESID 181 (L): -2.274 ----- -1.535 0.663 0.873 0.679 RESID 185 (S): -0.753 ----- 0.935 -1.675 -0.372 0.223 RESID 186 (V): 5.305 ----- 0.113 0.647 -0.053 0.011 RESID 187 (S): -4.993 ----- 1.862 -0.245 -1.127 -0.926 RESID 188 (S): -0.054 ----- 3.828 0.799 3.139 0.212 RESID 189 (E): -0.288 ----- 0.526 0.659 -0.103 -0.191 RESID 190 (R): 0.009 ----- -1.977 -0.194 -1.090 -0.547 RESID 191 (Y): -2.555 ----- -2.984 -1.343 -0.015 -0.068 RESID 192 (L): -1.033 ----- 0.630 2.833 0.763 -0.086 RESID 193 (H): 8.940 ----- 4.320 0.186 -0.189 1.312 RESID 194 (L): 1.033 ----- -4.790 0.282 0.832 0.122 RESID 195 (S): 0.120 ----- 1.461 0.128 0.431 0.133 RESID 196 (Y): -3.134 ----- -3.034 0.588 1.503 -0.201 RESID 197 (G): -0.739 ----- 2.039 1.445 ----- -0.123 RESID 200 (S): -2.826 ----- 0.770 -0.549 -0.120 -0.122 RESID 201 (W): 2.594 ----- -4.129 0.557 0.026 -0.025 RESID 202 (H): 2.767 ----- 0.130 0.303 -1.838 0.053 RESID 203 (V): -1.672 ----- -2.016 -1.026 -0.572 -0.213 RESID 204 (D): 1.710 ----- -0.666 0.654 -2.175 0.840 RESID 205 (A): -0.161 ----- -3.535 -0.473 0.276 0.692 RESID 206 (A): 1.045 ----- 0.504 0.368 2.031 1.110 RESID 207 (F): 0.794 ----- 0.872 0.935 -0.565 0.509 RESID 208 (Q): 0.585 ----- -0.392 1.133 0.200 -1.137 RESID 209 (Q): -4.686 ----- -2.514 -0.696 0.494 -0.179 RESID 210 (T): 3.228 ----- 3.443 0.768 2.795 -1.660 RESID 211 (L): -0.482 ----- -4.271 0.181 -0.719 0.015 RESID 212 (W): 0.217 ----- -0.047 0.360 -1.781 0.249 RESID 213 (S): 1.057 ----- 1.681 1.199 1.512 0.239 RESID 214 (V): -4.991 ----- -0.695 -0.639 0.857 -0.151 RESID 215 (A): -1.427 ----- 0.335 0.586 -0.060 0.193 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 175 Average Difference: -0.106 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.015 ppm Count: 175 Average Difference: -0.027 +/- 2.021 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 175 Average Difference: -0.101 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 163 Average Difference: -0.103 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 175 Average Difference: -0.031 +/- 0.493 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.253 0.748 RESID 13 (F): C 174.608 174.608 175.800 -1.192 RESID 13 (F): CA 56.445 56.445 55.948 0.497 RESID 13 (F): CB 41.650 41.650 42.017 -0.367 RESID 13 (F): H 8.209 8.209 8.200 0.009 RESID 14 (L): N 122.475 122.475 123.748 -1.273 RESID 14 (L): C 175.630 175.630 176.000 -0.370 RESID 14 (L): CA 55.024 55.024 54.885 0.139 RESID 14 (L): CB 43.987 43.987 42.082 1.905 RESID 14 (L): H 8.264 8.264 8.990 -0.726 RESID 15 (R): N 121.510 121.510 122.920 -1.410 RESID 15 (R): C 175.630 175.630 177.309 -1.679 RESID 15 (R): CA 54.007 54.007 52.767 1.240 RESID 15 (R): CB 34.536 34.536 32.660 1.876 RESID 15 (R): H 8.653 8.653 8.238 0.415 RESID 16 (T): N 110.840 110.840 114.056 -3.216 RESID 16 (T): C 175.946 175.946 175.704 0.242 RESID 16 (T): CA 62.950 62.950 63.346 -0.396 RESID 16 (T): CB 69.276 69.276 69.740 -0.464 RESID 16 (T): H 8.815 8.815 8.603 0.212 RESID 17 (D): N 114.036 114.036 119.567 -5.531 RESID 17 (D): C 175.686 175.686 175.106 0.580 RESID 17 (D): CA 57.735 57.735 56.503 1.232 RESID 17 (D): CB 39.928 39.928 40.113 -0.185 RESID 17 (D): H 9.241 9.241 9.068 0.173 RESID 18 (D): N 122.062 122.062 121.773 0.289 RESID 18 (D): C 175.946 175.946 176.075 -0.129 RESID 18 (D): CA 56.214 56.214 55.090 1.124 RESID 18 (D): CB 40.985 40.985 41.261 -0.276 RESID 18 (D): H 8.035 8.035 7.615 0.420 RESID 19 (E): N 122.006 122.006 124.188 -2.182 RESID 19 (E): C 175.055 175.055 176.129 -1.074 RESID 19 (E): CA 55.262 55.262 56.643 -1.381 RESID 19 (E): CB 30.712 30.712 30.362 0.350 RESID 19 (E): H 8.274 8.274 8.607 -0.333 RESID 20 (V): N 118.214 118.214 121.552 -3.338 RESID 20 (V): C 176.855 176.855 173.721 3.134 RESID 20 (V): CA 59.054 59.054 58.718 0.336 RESID 20 (V): CB 36.780 36.780 36.291 0.489 RESID 20 (V): H 9.779 9.779 9.186 0.593 RESID 21 (V): N 115.443 115.443 115.093 0.350 RESID 21 (V): C 173.830 173.830 174.134 -0.304 RESID 21 (V): CA 60.308 60.308 59.923 0.385 RESID 21 (V): CB 34.625 34.625 35.119 -0.494 RESID 21 (V): H 8.167 8.167 8.376 -0.209 RESID 22 (L): N 128.072 128.072 127.748 0.324 RESID 22 (L): C 174.858 174.858 176.072 -1.214 RESID 22 (L): CA 55.656 55.656 54.248 1.408 RESID 22 (L): CB 42.545 42.545 42.330 0.215 RESID 22 (L): H 10.103 10.103 8.836 1.267 RESID 23 (Q): N 120.609 120.609 123.283 -2.674 RESID 23 (Q): C 175.500 175.500 175.165 0.335 RESID 23 (Q): CA 53.710 53.710 54.251 -0.541 RESID 23 (Q): CB 33.697 33.697 33.353 0.344 RESID 23 (Q): H 9.119 9.119 8.739 0.380 RESID 24 (C): N 118.659 118.659 119.855 -1.196 RESID 24 (C): C 174.443 174.443 173.875 0.568 RESID 24 (C): CA 55.261 55.261 55.056 0.205 RESID 24 (C): CB 30.302 30.302 30.382 -0.080 RESID 24 (C): H 8.993 8.993 9.167 -0.174 RESID 25 (T): N 116.266 116.266 120.683 -4.417 RESID 25 (T): C 172.457 172.457 173.931 -1.474 RESID 25 (T): CA 61.858 61.858 63.396 -1.538 RESID 25 (T): CB 70.271 70.271 68.841 1.430 RESID 25 (T): H 8.480 8.480 8.625 -0.145 RESID 26 (A): N 129.739 129.739 131.332 -1.593 RESID 26 (A): C 172.717 172.717 175.222 -2.505 RESID 26 (A): CA 50.642 50.642 49.916 0.726 RESID 26 (A): CB 21.315 21.315 19.721 1.594 RESID 26 (A): H 8.590 8.590 8.625 -0.035 RESID 27 (T): N 116.574 116.574 119.212 -2.638 RESID 27 (T): C 173.181 173.181 173.779 -0.598 RESID 27 (T): CA 61.919 61.919 61.224 0.695 RESID 27 (T): CB 69.696 69.696 70.769 -1.073 RESID 27 (T): H 8.110 8.110 8.301 -0.191 RESID 28 (I): N 126.342 126.342 125.046 1.296 RESID 28 (I): C 173.793 173.793 174.570 -0.777 RESID 28 (I): CA 60.407 60.407 61.265 -0.858 RESID 28 (I): CB 39.536 39.536 40.447 -0.910 RESID 28 (I): H 8.483 8.483 8.727 -0.244 RESID 29 (H): N 126.364 126.364 125.901 0.463 RESID 29 (H): C 175.259 175.259 174.241 1.018 RESID 29 (H): CA 57.174 57.174 57.202 -0.028 RESID 29 (H): CB 28.029 28.029 28.361 -0.332 RESID 29 (H): H 9.110 9.110 8.415 0.695 RESID 31 (E): N 120.962 120.962 119.815 1.147 RESID 31 (E): C 175.575 175.575 174.296 1.279 RESID 31 (E): CA 55.394 55.394 55.581 -0.187 RESID 31 (E): CB 31.576 31.576 32.392 -0.817 RESID 31 (E): H 8.047 8.047 7.764 0.283 RESID 32 (Q): N 123.171 123.171 126.570 -3.399 RESID 32 (Q): C 175.185 175.185 174.771 0.414 RESID 32 (Q): CA 54.496 54.496 54.766 -0.270 RESID 32 (Q): CB 30.054 30.054 31.290 -1.236 RESID 32 (Q): H 8.646 8.646 8.773 -0.127 RESID 33 (Q): N 123.530 123.530 121.475 2.055 RESID 33 (Q): C 175.667 175.667 173.736 1.931 RESID 33 (Q): CA 54.616 54.616 54.262 0.354 RESID 33 (Q): CB 31.748 31.748 32.798 -1.050 RESID 33 (Q): H 8.839 8.839 8.778 0.061 RESID 34 (K): N 124.601 124.601 120.696 3.905 RESID 34 (K): C 173.812 173.812 174.831 -1.019 RESID 34 (K): CA 55.755 55.755 55.228 0.527 RESID 34 (K): CB 32.712 32.712 35.497 -2.785 RESID 34 (K): H 8.589 8.589 8.537 0.052 RESID 35 (L): N 126.071 126.071 122.787 3.284 RESID 35 (L): C 175.445 175.445 175.460 -0.015 RESID 35 (L): CA 53.347 53.347 53.011 0.336 RESID 35 (L): CB 44.943 44.943 45.992 -1.049 RESID 35 (L): H 8.794 8.794 8.384 0.410 RESID 36 (C): N 118.373 118.373 121.890 -3.517 RESID 36 (C): C 176.057 176.057 174.634 1.423 RESID 36 (C): CA 57.174 57.174 56.614 0.560 RESID 36 (C): CB 30.306 30.306 29.609 0.697 RESID 36 (C): H 9.042 9.042 8.876 0.166 RESID 37 (L): N 129.256 129.256 129.570 -0.314 RESID 37 (L): C 174.090 174.090 175.004 -0.914 RESID 37 (L): CA 56.349 56.349 55.568 0.781 RESID 37 (L): CB 42.689 42.689 42.189 0.500 RESID 37 (L): H 8.811 8.811 8.876 -0.065 RESID 38 (A): N 127.229 127.229 128.600 -1.371 RESID 38 (A): C 174.517 174.517 175.162 -0.645 RESID 38 (A): CA 50.609 50.609 49.462 1.147 RESID 38 (A): CB 24.141 24.141 22.237 1.904 RESID 38 (A): H 8.879 8.879 8.480 0.399 RESID 39 (A): N 117.076 117.076 120.374 -3.298 RESID 39 (A): C 174.665 174.665 174.733 -0.068 RESID 39 (A): CA 51.500 51.500 51.734 -0.234 RESID 39 (A): CB 20.996 20.996 21.651 -0.655 RESID 39 (A): H 6.837 6.837 7.768 -0.931 RESID 40 (E): N 119.966 119.966 119.134 0.832 RESID 40 (E): C 176.205 176.205 176.409 -0.204 RESID 40 (E): CA 55.950 55.950 54.867 1.083 RESID 40 (E): CB 31.836 31.836 32.365 -0.529 RESID 40 (E): H 8.413 8.413 8.712 -0.299 RESID 41 (G): N 108.646 108.646 109.729 -1.083 RESID 41 (G): C 176.892 176.892 173.856 3.036 RESID 41 (G): CA 45.628 45.628 45.396 0.232 RESID 41 (G): H 8.463 8.463 9.025 -0.562 RESID 43 (G): N 109.557 109.557 113.492 -3.935 RESID 43 (G): C 176.465 176.465 174.669 1.796 RESID 43 (G): CA 45.397 45.397 45.739 -0.342 RESID 43 (G): H 8.510 8.510 7.929 0.581 RESID 44 (N): N 116.850 116.850 122.219 -5.369 RESID 44 (N): C 173.830 173.830 175.345 -1.515 RESID 44 (N): CA 54.184 54.184 52.669 1.515 RESID 44 (N): CB 38.252 38.252 37.612 0.639 RESID 44 (N): H 8.028 8.028 8.696 -0.668 RESID 45 (R): N 118.226 118.226 114.518 3.708 RESID 45 (R): C 174.072 174.072 174.787 -0.715 RESID 45 (R): CA 56.077 56.077 57.228 -1.151 RESID 45 (R): CB 31.231 31.231 27.060 4.171 RESID 45 (R): H 7.759 7.759 7.525 0.234 RESID 46 (L): N 124.643 124.643 118.864 5.779 RESID 46 (L): C 176.447 176.447 177.114 -0.667 RESID 46 (L): CA 54.667 54.667 54.785 -0.118 RESID 46 (L): CB 42.605 42.605 42.803 -0.198 RESID 46 (L): H 8.695 8.695 8.141 0.554 RESID 47 (C): N 119.241 119.241 120.602 -1.361 RESID 47 (C): C 176.651 176.651 175.084 1.567 RESID 47 (C): CA 55.885 55.885 59.012 -3.127 RESID 47 (C): CB 31.112 31.112 26.867 4.245 RESID 47 (C): H 9.007 9.007 8.582 0.425 RESID 48 (F): N 114.081 114.081 118.522 -4.441 RESID 48 (F): C 170.342 170.342 173.086 -2.744 RESID 48 (F): CA 57.405 57.405 55.926 1.479 RESID 48 (F): CB 43.263 43.263 40.089 3.174 RESID 48 (F): H 8.647 8.647 8.558 0.089 RESID 49 (L): N 122.287 122.287 119.020 3.267 RESID 49 (L): C 176.236 176.236 176.016 0.220 RESID 49 (L): CA 53.285 53.285 53.844 -0.559 RESID 49 (L): CB 42.907 42.907 45.796 -2.889 RESID 49 (L): H 9.108 9.108 8.839 0.269 RESID 50 (E): N 123.206 123.206 122.095 1.111 RESID 50 (E): C 177.671 177.671 175.283 2.388 RESID 50 (E): CA 57.084 57.084 54.705 2.380 RESID 50 (E): CB 30.123 30.123 33.283 -3.160 RESID 50 (E): H 8.834 8.834 8.593 0.241 RESID 51 (S): N 118.500 118.500 120.506 -2.006 RESID 51 (S): C 176.706 176.706 174.943 1.763 RESID 51 (S): CA 58.560 58.560 58.354 0.206 RESID 51 (S): CB 63.979 63.979 64.188 -0.209 RESID 51 (S): H 8.461 8.461 8.869 -0.408 RESID 52 (T): N 116.205 116.205 119.013 -2.808 RESID 52 (T): C 174.808 174.808 175.019 -0.211 RESID 52 (T): CA 61.891 61.891 60.410 1.481 RESID 52 (T): CB 70.076 70.076 70.595 -0.519 RESID 52 (T): H 8.199 8.199 8.214 -0.015 RESID 65 (C): N 117.553 117.553 120.032 -2.479 RESID 65 (C): C 176.948 176.948 174.202 2.746 RESID 65 (C): CA 57.900 57.900 56.255 1.645 RESID 65 (C): CB 30.290 30.290 26.936 3.354 RESID 65 (C): H 7.539 7.539 7.758 -0.219 RESID 66 (T): N 113.614 113.614 119.351 -5.737 RESID 66 (T): C 180.325 180.325 173.423 6.902 RESID 66 (T): CA 63.399 63.399 64.171 -0.772 RESID 66 (T): CB 69.281 69.281 69.005 0.276 RESID 66 (T): H 6.851 6.851 7.213 -0.362 RESID 67 (F): N 126.248 126.248 125.092 1.156 RESID 67 (F): C 174.424 174.424 174.194 0.230 RESID 67 (F): CA 56.184 56.184 56.765 -0.581 RESID 67 (F): CB 43.291 43.291 44.402 -1.111 RESID 67 (F): H 9.603 9.603 9.369 0.234 RESID 68 (V): N 121.310 121.310 118.796 2.514 RESID 68 (V): C 173.719 173.719 175.457 -1.738 RESID 68 (V): CA 60.935 60.935 60.711 0.224 RESID 68 (V): CB 34.522 34.522 34.573 -0.051 RESID 68 (V): H 9.968 9.968 8.627 1.341 RESID 69 (L): N 127.011 127.011 128.575 -1.564 RESID 69 (L): C 177.152 177.152 177.901 -0.749 RESID 69 (L): CA 53.083 53.083 54.489 -1.407 RESID 69 (L): CB 39.652 39.652 39.425 0.227 RESID 69 (L): H 8.135 8.135 8.661 -0.526 RESID 70 (E): N 129.683 129.683 121.738 7.945 RESID 70 (E): C 174.869 174.869 176.841 -1.972 RESID 70 (E): CA 59.747 59.747 59.120 0.627 RESID 70 (E): CB 31.291 31.291 29.911 1.380 RESID 70 (E): H 8.654 8.654 8.350 0.304 RESID 71 (Q): N 110.287 110.287 117.584 -7.297 RESID 71 (Q): C 176.094 176.094 174.918 1.176 RESID 71 (Q): CA 54.030 54.030 54.574 -0.544 RESID 71 (Q): CB 33.112 33.112 32.758 0.354 RESID 71 (Q): H 7.318 7.318 7.658 -0.340 RESID 72 (S): N 116.205 116.205 116.293 -0.088 RESID 72 (S): C 174.035 174.035 173.500 0.535 RESID 72 (S): CA 58.132 58.132 58.822 -0.690 RESID 72 (S): CB 64.295 64.295 63.911 0.384 RESID 72 (S): H 8.380 8.380 8.798 -0.418 RESID 73 (L): N 127.858 127.858 124.309 3.549 RESID 73 (L): C 173.701 173.701 175.650 -1.949 RESID 73 (L): CA 53.347 53.347 53.433 -0.086 RESID 73 (L): CB 45.926 45.926 45.108 0.818 RESID 73 (L): H 9.532 9.532 8.822 0.710 RESID 74 (S): N 115.724 115.724 114.463 1.261 RESID 74 (S): C 177.541 177.541 175.826 1.715 RESID 74 (S): CA 57.905 57.905 57.594 0.311 RESID 74 (S): CB 63.901 63.901 63.517 0.383 RESID 74 (S): H 8.240 8.240 8.110 0.130 RESID 75 (V): N 122.994 122.994 127.918 -4.924 RESID 75 (V): C 174.610 174.610 177.266 -2.656 RESID 75 (V): CA 67.104 67.104 67.170 -0.066 RESID 75 (V): CB 30.953 30.953 31.518 -0.565 RESID 75 (V): H 9.056 9.056 8.949 0.107 RESID 76 (R): N 119.193 119.193 120.088 -0.895 RESID 76 (R): C 178.228 178.228 178.082 0.146 RESID 76 (R): CA 59.087 59.087 60.012 -0.925 RESID 76 (R): CB 29.280 29.280 29.919 -0.639 RESID 76 (R): H 8.137 8.137 7.650 0.487 RESID 77 (A): N 122.977 122.977 120.376 2.601 RESID 77 (A): C 178.506 178.506 179.622 -1.116 RESID 77 (A): CA 54.926 54.926 54.687 0.239 RESID 77 (A): CB 18.231 18.231 18.135 0.096 RESID 77 (A): H 7.699 7.699 7.997 -0.298 RESID 78 (L): N 121.115 121.115 120.275 0.840 RESID 78 (L): C 180.640 180.640 178.437 2.203 RESID 78 (L): CA 57.985 57.985 57.275 0.710 RESID 78 (L): CB 40.522 40.522 41.313 -0.791 RESID 78 (L): H 8.303 8.303 8.298 0.005 RESID 79 (Q): N 116.873 116.873 117.265 -0.392 RESID 79 (Q): C 177.875 177.875 178.353 -0.478 RESID 79 (Q): CA 59.069 59.069 59.069 0.000 RESID 79 (Q): CB 27.254 27.254 28.369 -1.115 RESID 79 (Q): H 8.390 8.390 8.245 0.145 RESID 80 (E): N 120.455 120.455 120.853 -0.398 RESID 80 (E): C 179.749 179.749 178.739 1.010 RESID 80 (E): CA 59.413 59.413 59.284 0.129 RESID 80 (E): CB 29.142 29.142 29.471 -0.329 RESID 80 (E): H 7.942 7.942 7.942 0.000 RESID 81 (M): N 120.541 120.541 118.357 2.184 RESID 81 (M): C 178.599 178.599 178.635 -0.036 RESID 81 (M): CA 59.665 59.665 59.458 0.207 RESID 81 (M): CB 32.534 32.534 32.792 -0.258 RESID 81 (M): H 7.870 7.870 7.991 -0.121 RESID 82 (L): N 119.662 119.662 118.565 1.097 RESID 82 (L): C 179.638 179.638 179.538 0.100 RESID 82 (L): CA 57.669 57.669 57.108 0.561 RESID 82 (L): CB 40.783 40.783 41.670 -0.888 RESID 82 (L): H 8.488 8.488 7.903 0.585 RESID 83 (A): N 120.827 120.827 121.433 -0.606 RESID 83 (A): C 179.323 179.323 179.558 -0.235 RESID 83 (A): CA 54.073 54.073 54.681 -0.608 RESID 83 (A): CB 18.326 18.326 18.480 -0.154 RESID 83 (A): H 7.704 7.704 8.099 -0.395 RESID 84 (N): N 115.853 115.853 115.041 0.812 RESID 84 (N): C 178.944 178.944 175.770 3.174 RESID 84 (N): CA 54.167 54.167 55.122 -0.955 RESID 84 (N): CB 39.465 39.465 38.512 0.953 RESID 84 (N): H 7.729 7.729 8.038 -0.309 RESID 85 (T): N 112.611 112.611 109.703 2.908 RESID 85 (T): C 175.569 175.569 175.430 0.139 RESID 85 (T): CA 63.086 63.086 63.184 -0.098 RESID 85 (T): CB 70.071 70.071 68.592 1.479 RESID 85 (T): H 7.698 7.698 7.255 0.443 RESID 86 (V): N 121.812 121.812 121.216 0.596 RESID 86 (V): C 174.573 174.573 176.742 -2.169 RESID 86 (V): CA 62.811 62.811 64.405 -1.594 RESID 86 (V): CB 32.730 32.730 31.807 0.923 RESID 86 (V): H 7.874 7.874 7.409 0.465 RESID 87 (E): N 124.330 124.330 119.930 4.400 RESID 87 (E): C 176.280 176.280 176.725 -0.445 RESID 87 (E): CA 56.877 56.877 55.339 1.538 RESID 87 (E): CB 29.852 29.852 30.365 -0.513 RESID 87 (E): H 8.403 8.403 7.877 0.526 RESID 88 (K): N 122.065 122.065 119.571 2.494 RESID 88 (K): C 176.966 176.966 177.080 -0.114 RESID 88 (K): CA 56.799 56.799 57.778 -0.979 RESID 88 (K): CB 32.597 32.597 32.304 0.293 RESID 88 (K): H 8.330 8.330 8.460 -0.130 RESID 89 (S): N 116.192 116.192 112.553 3.639 RESID 89 (S): C 176.865 176.865 173.144 3.721 RESID 89 (S): CA 59.008 59.008 58.249 0.759 RESID 89 (S): CB 63.765 63.765 63.387 0.378 RESID 89 (S): H 8.247 8.247 8.461 -0.214 RESID 90 (E): N 122.006 122.006 127.032 -5.026 RESID 90 (E): C 174.702 174.702 177.698 -2.996 RESID 90 (E): CA 57.231 57.231 55.885 1.346 RESID 90 (E): CB 29.442 29.442 29.341 0.101 RESID 90 (E): H 8.560 8.560 8.468 0.092 RESID 91 (G): N 110.052 110.052 112.968 -2.916 RESID 91 (G): C 177.170 177.170 173.549 3.621 RESID 91 (G): CA 45.634 45.634 45.456 0.178 RESID 91 (G): H 8.358 8.358 8.740 -0.382 RESID 92 (Q): N 120.053 120.053 119.006 1.047 RESID 92 (Q): C 173.905 173.905 173.823 0.082 RESID 92 (Q): CA 55.261 55.261 54.963 0.298 RESID 92 (Q): CB 29.573 29.573 29.711 -0.138 RESID 92 (Q): H 8.075 8.075 7.913 0.162 RESID 93 (V): N 123.434 123.434 122.688 0.746 RESID 93 (V): C 175.667 175.667 174.316 1.351 RESID 93 (V): CA 62.914 62.914 62.847 0.067 RESID 93 (V): CB 32.629 32.629 33.809 -1.180 RESID 93 (V): H 8.370 8.370 8.454 -0.084 RESID 94 (D): N 125.761 125.761 122.332 3.429 RESID 94 (D): C 175.704 175.704 175.705 -0.001 RESID 94 (D): CA 53.743 53.743 53.592 0.151 RESID 94 (D): CB 40.771 40.771 40.654 0.117 RESID 94 (D): H 8.550 8.550 7.907 0.643 RESID 95 (V): N 125.064 125.064 123.791 1.273 RESID 95 (V): C 176.465 176.465 176.041 0.424 RESID 95 (V): CA 65.487 65.487 63.435 2.052 RESID 95 (V): CB 31.773 31.773 32.146 -0.373 RESID 95 (V): H 8.300 8.300 8.607 -0.307 RESID 96 (E): N 120.880 120.880 120.369 0.511 RESID 96 (E): C 177.523 177.523 177.113 0.410 RESID 96 (E): CA 59.157 59.157 58.871 0.286 RESID 96 (E): CB 28.575 28.575 29.097 -0.522 RESID 96 (E): H 8.297 8.297 8.431 -0.134 RESID 97 (K): N 121.943 121.943 118.256 3.687 RESID 97 (K): C 179.434 179.434 178.889 0.545 RESID 97 (K): CA 59.186 59.186 58.111 1.075 RESID 97 (K): CB 32.036 32.036 32.843 -0.807 RESID 97 (K): H 7.979 7.979 7.513 0.466 RESID 98 (W): N 121.420 121.420 118.324 3.096 RESID 98 (W): C 178.673 178.673 177.611 1.062 RESID 98 (W): CA 60.176 60.176 58.680 1.496 RESID 98 (W): CB 29.340 29.340 28.526 0.814 RESID 98 (W): H 8.202 8.202 7.787 0.415 RESID 99 (K): N 118.236 118.236 121.037 -2.801 RESID 99 (K): C 177.374 177.374 178.112 -0.738 RESID 99 (K): CA 59.812 59.812 59.590 0.222 RESID 99 (K): CB 32.042 32.042 31.767 0.275 RESID 99 (K): H 8.346 8.346 7.815 0.531 RESID 100 (F): N 120.365 120.365 118.440 1.925 RESID 100 (F): C 179.193 179.193 177.614 1.579 RESID 100 (F): CA 60.902 60.902 60.932 -0.030 RESID 100 (F): CB 38.875 38.875 39.080 -0.205 RESID 100 (F): H 7.916 7.916 8.124 -0.208 RESID 101 (M): N 121.837 121.837 121.294 0.543 RESID 101 (M): C 178.172 178.172 178.191 -0.019 RESID 101 (M): CA 58.625 58.625 59.283 -0.658 RESID 101 (M): CB 32.081 32.081 32.789 -0.708 RESID 101 (M): H 8.393 8.393 8.012 0.381 RESID 102 (M): N 119.901 119.901 118.595 1.306 RESID 102 (M): C 178.655 178.655 177.769 0.886 RESID 102 (M): CA 57.867 57.867 59.159 -1.292 RESID 102 (M): CB 32.414 32.414 32.590 -0.176 RESID 102 (M): H 8.174 8.174 8.492 -0.318 RESID 103 (K): N 120.555 120.555 119.274 1.281 RESID 103 (K): C 177.857 177.857 179.020 -1.163 RESID 103 (K): CA 58.592 58.592 59.772 -1.180 RESID 103 (K): CB 31.816 31.816 32.166 -0.350 RESID 103 (K): H 7.899 7.899 7.957 -0.058 RESID 104 (T): N 115.450 115.450 112.483 2.967 RESID 104 (T): C 179.267 179.267 176.387 2.880 RESID 104 (T): CA 64.914 64.914 65.566 -0.652 RESID 104 (T): CB 69.103 69.103 68.395 0.708 RESID 104 (T): H 7.895 7.895 8.139 -0.244 RESID 105 (A): N 124.862 124.862 123.992 0.870 RESID 105 (A): C 176.057 176.057 179.594 -3.537 RESID 105 (A): CA 54.106 54.106 54.501 -0.395 RESID 105 (A): CB 18.493 18.493 18.118 0.375 RESID 105 (A): H 7.896 7.896 7.890 0.006 RESID 106 (Q): N 117.285 117.285 117.310 -0.025 RESID 106 (Q): C 178.655 178.655 177.042 1.613 RESID 106 (Q): CA 56.913 56.913 57.058 -0.145 RESID 106 (Q): CB 29.148 29.148 30.283 -1.135 RESID 106 (Q): H 7.944 7.944 7.923 0.021 RESID 107 (G): N 107.494 107.494 105.334 2.160 RESID 107 (G): C 177.597 177.597 173.990 3.607 RESID 107 (G): CA 45.975 45.975 44.974 1.001 RESID 107 (G): H 7.852 7.852 7.863 -0.011 RESID 108 (G): N 109.642 109.642 110.211 -0.569 RESID 108 (G): C 174.740 174.740 175.015 -0.275 RESID 108 (G): CA 45.151 45.151 45.940 -0.789 RESID 108 (G): H 8.313 8.313 8.266 0.047 RESID 109 (G): N 108.058 108.058 106.698 1.360 RESID 109 (G): C 174.313 174.313 173.753 0.560 RESID 109 (G): CA 44.659 44.659 43.984 0.675 RESID 109 (G): H 8.059 8.059 8.033 0.026 RESID 110 (H): N 118.432 118.432 118.181 0.251 RESID 110 (H): C 173.348 173.348 175.206 -1.858 RESID 110 (H): CA 55.590 55.590 56.208 -0.618 RESID 110 (H): CB 28.502 28.502 31.162 -2.660 RESID 110 (H): H 8.261 8.261 8.231 0.030 RESID 111 (R): N 122.052 122.052 119.580 2.472 RESID 111 (R): C 174.908 174.908 175.385 -0.477 RESID 111 (R): CA 55.233 55.233 55.088 0.145 RESID 111 (R): CB 31.125 31.125 33.060 -1.935 RESID 111 (R): H 8.597 8.597 9.046 -0.449 RESID 112 (T): N 120.248 120.248 117.913 2.335 RESID 112 (T): C 176.447 176.447 174.612 1.835 RESID 112 (T): CA 63.723 63.723 62.998 0.725 RESID 112 (T): CB 68.984 68.984 69.507 -0.523 RESID 112 (T): H 8.577 8.577 8.437 0.140 RESID 113 (L): N 130.382 130.382 126.609 3.773 RESID 113 (L): C 174.294 174.294 175.305 -1.011 RESID 113 (L): CA 56.791 56.791 54.638 2.153 RESID 113 (L): CB 41.705 41.705 42.608 -0.903 RESID 113 (L): H 8.515 8.515 8.835 -0.320 RESID 114 (L): N 118.829 118.829 122.234 -3.405 RESID 114 (L): C 175.278 175.278 176.755 -1.477 RESID 114 (L): CA 51.667 51.667 52.596 -0.929 RESID 114 (L): CB 42.454 42.454 44.391 -1.937 RESID 114 (L): H 6.454 6.454 8.040 -1.586 RESID 115 (Y): N 119.059 119.059 121.337 -2.278 RESID 115 (Y): C 177.152 177.152 177.413 -0.261 RESID 115 (Y): CA 62.452 62.452 60.620 1.832 RESID 115 (Y): CB 38.058 38.058 38.041 0.016 RESID 115 (Y): H 8.797 8.797 8.707 0.090 RESID 116 (G): N 115.795 115.795 113.227 2.568 RESID 116 (G): C 178.061 178.061 174.014 4.047 RESID 116 (G): CA 45.100 45.100 45.105 -0.005 RESID 116 (G): H 9.672 9.672 9.162 0.510 RESID 117 (H): N 122.193 122.193 121.727 0.466 RESID 117 (H): C 175.463 175.463 173.843 1.620 RESID 117 (H): CA 56.119 56.119 55.930 0.189 RESID 117 (H): CB 32.293 32.293 30.238 2.055 RESID 117 (H): H 8.113 8.113 7.776 0.337 RESID 118 (A): N 120.893 120.893 126.499 -5.606 RESID 118 (A): C 173.775 173.775 176.139 -2.364 RESID 118 (A): CA 50.378 50.378 51.397 -1.019 RESID 118 (A): CB 21.646 21.646 19.598 2.048 RESID 118 (A): H 9.458 9.458 8.946 0.512 RESID 120 (L): N 119.631 119.631 123.633 -4.002 RESID 120 (L): C 173.367 173.367 174.724 -1.357 RESID 120 (L): CA 56.217 56.217 52.929 3.288 RESID 120 (L): CB 39.519 39.519 44.196 -4.677 RESID 120 (L): H 8.746 8.746 8.185 0.561 RESID 121 (L): N 118.900 118.900 126.938 -8.038 RESID 121 (L): C 171.400 171.400 175.758 -4.358 RESID 121 (L): CA 52.852 52.852 53.705 -0.853 RESID 121 (L): CB 43.452 43.452 42.879 0.573 RESID 121 (L): H 8.590 8.590 8.663 -0.073 RESID 122 (R): N 123.588 123.588 124.927 -1.339 RESID 122 (R): C 176.465 176.465 175.475 0.990 RESID 122 (R): CA 54.403 54.403 53.984 0.419 RESID 122 (R): CB 32.897 32.897 31.719 1.178 RESID 122 (R): H 9.077 9.077 8.806 0.271 RESID 123 (H): N 131.440 131.440 127.621 3.819 RESID 123 (H): C 175.704 175.704 175.552 0.152 RESID 123 (H): CA 56.637 56.637 56.809 -0.172 RESID 123 (H): CB 31.261 31.261 30.137 1.125 RESID 123 (H): H 9.622 9.622 8.490 1.132 RESID 124 (S): N 127.024 127.024 125.330 1.694 RESID 124 (S): C 175.686 175.686 175.925 -0.239 RESID 124 (S): CA 62.010 62.010 62.356 -0.346 RESID 124 (S): CB 62.912 62.912 62.928 -0.016 RESID 124 (S): H 7.840 7.840 7.924 -0.084 RESID 125 (Y): N 119.708 119.708 120.288 -0.580 RESID 125 (Y): C 180.696 180.696 176.638 4.058 RESID 125 (Y): CA 60.903 60.903 60.729 0.174 RESID 125 (Y): CB 38.744 38.744 38.595 0.149 RESID 125 (Y): H 8.746 8.746 7.473 1.273 RESID 126 (S): N 110.333 110.333 113.295 -2.962 RESID 126 (S): C 176.543 176.543 176.206 0.337 RESID 126 (S): CA 59.366 59.366 59.923 -0.557 RESID 126 (S): CB 65.282 65.282 64.533 0.749 RESID 126 (S): H 7.004 7.004 8.142 -1.138 RESID 127 (G): N 113.322 113.322 110.314 3.008 RESID 127 (G): C 176.428 176.428 174.000 2.428 RESID 127 (G): CA 46.064 46.064 45.324 0.740 RESID 127 (G): H 8.181 8.181 8.453 -0.272 RESID 128 (M): N 118.598 118.598 118.824 -0.226 RESID 128 (M): C 173.200 173.200 174.852 -1.652 RESID 128 (M): CA 55.429 55.429 56.465 -1.036 RESID 128 (M): CB 35.988 35.988 34.226 1.762 RESID 128 (M): H 7.551 7.551 7.580 -0.029 RESID 129 (Y): N 116.715 116.715 114.449 2.266 RESID 129 (Y): C 172.884 172.884 175.881 -2.997 RESID 129 (Y): CA 58.658 58.658 57.145 1.513 RESID 129 (Y): CB 40.914 40.914 41.181 -0.267 RESID 129 (Y): H 8.923 8.923 8.580 0.343 RESID 130 (L): N 123.061 123.061 124.450 -1.389 RESID 130 (L): C 176.677 176.677 176.429 0.248 RESID 130 (L): CA 56.311 56.311 56.308 0.003 RESID 130 (L): CB 42.909 42.909 42.449 0.460 RESID 130 (L): H 8.236 8.236 8.933 -0.697 RESID 131 (C): N 126.618 126.618 127.154 -0.536 RESID 131 (C): C 177.616 177.616 173.112 4.504 RESID 131 (C): CA 57.028 57.028 56.689 0.339 RESID 131 (C): CB 32.339 32.339 31.157 1.182 RESID 131 (C): H 9.516 9.516 9.494 0.022 RESID 132 (C): N 124.860 124.860 126.798 -1.938 RESID 132 (C): C 172.309 172.309 174.442 -2.133 RESID 132 (C): CA 59.436 59.436 57.407 2.029 RESID 132 (C): CB 27.383 27.383 25.755 1.628 RESID 132 (C): H 8.142 8.142 8.292 -0.150 RESID 133 (L): N 131.382 131.382 128.304 3.078 RESID 133 (L): C 174.035 174.035 177.358 -3.323 RESID 133 (L): CA 54.799 54.799 54.740 0.058 RESID 133 (L): CB 41.109 41.109 42.450 -1.341 RESID 133 (L): H 9.008 9.008 8.255 0.753 RESID 134 (S): N 112.103 112.103 113.627 -1.524 RESID 134 (S): C 175.519 175.519 174.334 1.185 RESID 134 (S): CA 58.320 58.320 58.084 0.236 RESID 134 (S): CB 63.979 63.979 62.891 1.088 RESID 134 (S): H 8.229 8.229 8.430 -0.201 RESID 135 (T): N 111.693 111.693 112.960 -1.267 RESID 135 (T): C 174.535 174.535 175.476 -0.941 RESID 135 (T): CA 60.703 60.703 60.560 0.143 RESID 135 (T): CB 70.624 70.624 70.590 0.034 RESID 135 (T): H 7.292 7.292 7.442 -0.150 RESID 136 (S): N 117.260 117.260 122.105 -4.845 RESID 136 (S): C 173.478 173.478 174.730 -1.252 RESID 136 (S): CA 57.537 57.537 61.521 -3.984 RESID 136 (S): CB 64.593 64.593 63.757 0.836 RESID 136 (S): H 8.544 8.544 9.138 -0.594 RESID 137 (R): N 124.804 124.804 113.129 11.675 RESID 137 (R): C 175.000 175.000 175.697 -0.697 RESID 137 (R): CA 56.922 56.922 56.156 0.766 RESID 137 (R): CB 30.733 30.733 30.522 0.211 RESID 137 (R): H 9.231 9.231 7.963 1.268 RESID 138 (S): N 126.225 126.225 115.209 11.016 RESID 138 (S): C 175.871 175.871 174.135 1.736 RESID 138 (S): CA 61.891 61.891 58.566 3.325 RESID 138 (S): CB 62.730 62.730 63.200 -0.470 RESID 138 (S): H 7.891 7.891 8.623 -0.732 RESID 140 (T): N 114.799 114.799 118.661 -3.862 RESID 140 (T): C 173.756 173.756 174.917 -1.161 RESID 140 (T): CA 62.895 62.895 63.827 -0.932 RESID 140 (T): CB 69.332 69.332 68.960 0.372 RESID 140 (T): H 8.168 8.168 7.949 0.219 RESID 141 (D): N 121.772 121.772 118.952 2.820 RESID 141 (D): C 174.795 174.795 175.325 -0.530 RESID 141 (D): CA 54.001 54.001 53.435 0.566 RESID 141 (D): CB 40.914 40.914 43.015 -2.101 RESID 141 (D): H 8.049 8.049 8.096 -0.047 RESID 142 (K): N 121.585 121.585 117.730 3.855 RESID 142 (K): C 176.274 176.274 177.095 -0.821 RESID 142 (K): CA 57.106 57.106 56.151 0.954 RESID 142 (K): CB 31.369 31.369 33.947 -2.578 RESID 142 (K): H 8.376 8.376 8.278 0.098 RESID 143 (L): N 119.604 119.604 121.482 -1.878 RESID 143 (L): C 176.798 176.798 177.605 -0.807 RESID 143 (L): CA 55.261 55.261 56.231 -0.970 RESID 143 (L): CB 41.487 41.487 41.349 0.138 RESID 143 (L): H 8.262 8.262 7.679 0.583 RESID 144 (A): N 123.881 123.881 118.873 5.008 RESID 144 (A): C 176.410 176.410 177.229 -0.819 RESID 144 (A): CA 51.335 51.335 52.518 -1.183 RESID 144 (A): CB 20.924 20.924 19.371 1.553 RESID 144 (A): H 7.614 7.614 7.787 -0.173 RESID 145 (F): N 120.083 120.083 120.015 0.068 RESID 145 (F): C 176.948 176.948 175.750 1.198 RESID 145 (F): CA 55.872 55.872 56.610 -0.738 RESID 145 (F): CB 42.468 42.468 41.054 1.414 RESID 145 (F): H 8.647 8.647 8.512 0.135 RESID 146 (D): N 119.893 119.893 120.336 -0.443 RESID 146 (D): C 175.519 175.519 174.478 1.041 RESID 146 (D): CA 54.679 54.679 54.746 -0.067 RESID 146 (D): CB 42.169 42.169 42.880 -0.711 RESID 146 (D): H 8.692 8.692 8.930 -0.238 RESID 147 (V): N 118.800 118.800 121.881 -3.081 RESID 147 (V): C 174.053 174.053 175.319 -1.266 RESID 147 (V): CA 60.671 60.671 61.253 -0.582 RESID 147 (V): CB 35.326 35.326 32.960 2.366 RESID 147 (V): H 8.224 8.224 8.568 -0.344 RESID 148 (G): N 113.226 113.226 114.775 -1.549 RESID 148 (G): C 175.141 175.141 172.129 3.012 RESID 148 (G): CA 45.384 45.384 43.635 1.749 RESID 148 (G): H 8.594 8.594 8.828 -0.234 RESID 149 (L): N 120.880 120.880 119.362 1.518 RESID 149 (L): C 170.973 170.973 175.290 -4.317 RESID 149 (L): CA 53.299 53.299 53.663 -0.364 RESID 149 (L): CB 43.938 43.938 45.543 -1.605 RESID 149 (L): H 8.303 8.303 8.104 0.199 RESID 150 (Q): N 118.978 118.978 119.743 -0.765 RESID 150 (Q): C 177.133 177.133 175.867 1.266 RESID 150 (Q): CA 54.723 54.723 54.903 -0.180 RESID 150 (Q): CB 32.690 32.690 32.336 0.354 RESID 150 (Q): H 9.115 9.115 8.667 0.448 RESID 151 (E): N 121.344 121.344 124.627 -3.283 RESID 151 (E): C 175.333 175.333 176.074 -0.741 RESID 151 (E): CA 59.140 59.140 58.587 0.553 RESID 151 (E): CB 30.735 30.735 29.874 0.861 RESID 151 (E): H 9.142 9.142 8.834 0.308 RESID 152 (D): N 117.494 117.494 118.846 -1.352 RESID 152 (D): C 176.391 176.391 176.394 -0.003 RESID 152 (D): CA 54.139 54.139 54.420 -0.281 RESID 152 (D): CB 41.920 41.920 41.629 0.291 RESID 152 (D): H 8.023 8.023 8.129 -0.106 RESID 153 (T): N 111.969 111.969 108.840 3.129 RESID 153 (T): C 175.964 175.964 174.747 1.217 RESID 153 (T): CA 61.894 61.894 61.988 -0.094 RESID 153 (T): CB 68.903 68.903 68.978 -0.075 RESID 153 (T): H 7.985 7.985 8.100 -0.115 RESID 154 (T): N 113.978 113.978 116.151 -2.173 RESID 154 (T): C 175.000 175.000 175.222 -0.222 RESID 154 (T): CA 62.359 62.359 63.590 -1.231 RESID 154 (T): CB 69.210 69.210 68.408 0.802 RESID 154 (T): H 7.790 7.790 7.746 0.044 RESID 155 (G): N 108.411 108.411 114.663 -6.252 RESID 155 (G): C 174.702 174.702 172.193 2.509 RESID 155 (G): CA 44.737 44.737 44.740 -0.003 RESID 155 (G): H 7.639 7.639 7.791 -0.152 RESID 156 (E): N 118.666 118.666 119.470 -0.804 RESID 156 (E): C 173.571 173.571 177.947 -4.376 RESID 156 (E): CA 59.352 59.352 56.891 2.461 RESID 156 (E): CB 31.248 31.248 30.351 0.897 RESID 156 (E): H 8.606 8.606 8.681 -0.075 RESID 157 (A): N 118.664 118.664 123.859 -5.195 RESID 157 (A): C 177.727 177.727 178.367 -0.640 RESID 157 (A): CA 55.063 55.063 54.573 0.490 RESID 157 (A): CB 18.856 18.856 18.347 0.509 RESID 157 (A): H 8.159 8.159 8.458 -0.299 RESID 158 (C): N 114.681 114.681 115.173 -0.492 RESID 158 (C): C 179.972 179.972 173.273 6.699 RESID 158 (C): CA 57.585 57.585 59.219 -1.634 RESID 158 (C): CB 27.977 27.977 27.070 0.907 RESID 158 (C): H 7.973 7.973 8.248 -0.275 RESID 165 (A): N 122.416 122.416 127.840 -5.424 RESID 165 (A): C 176.743 176.743 177.895 -1.152 RESID 165 (A): CA 52.390 52.390 53.597 -1.207 RESID 165 (A): CB 20.486 20.486 19.307 1.179 RESID 165 (A): H 8.190 8.190 8.569 -0.379 RESID 166 (S): N 111.681 111.681 112.897 -1.216 RESID 166 (S): C 176.876 176.876 173.907 2.969 RESID 166 (S): CA 56.863 56.863 57.123 -0.260 RESID 166 (S): CB 65.738 65.738 64.757 0.981 RESID 166 (S): H 7.690 7.690 7.791 -0.101 RESID 167 (K): N 121.655 121.655 117.885 3.770 RESID 167 (K): C 175.241 175.241 176.769 -1.528 RESID 167 (K): CA 55.297 55.297 56.984 -1.687 RESID 167 (K): CB 31.364 31.364 32.345 -0.981 RESID 167 (K): H 8.230 8.230 8.395 -0.165 RESID 168 (Q): N 117.832 117.832 118.330 -0.498 RESID 168 (Q): C 176.836 176.836 175.711 1.125 RESID 168 (Q): CA 57.366 57.366 56.407 0.959 RESID 168 (Q): CB 28.979 28.979 28.976 0.003 RESID 168 (Q): H 8.134 8.134 8.178 -0.044 RESID 169 (R): N 117.052 117.052 119.215 -2.163 RESID 169 (R): C 175.946 175.946 175.453 0.493 RESID 169 (R): CA 52.885 52.885 55.079 -2.194 RESID 169 (R): CB 32.795 32.795 30.612 2.183 RESID 169 (R): H 7.209 7.209 7.892 -0.683 RESID 170 (S): N 114.335 114.335 114.130 0.205 RESID 170 (S): C 174.387 174.387 173.586 0.801 RESID 170 (S): CA 56.976 56.976 56.461 0.515 RESID 170 (S): CB 66.348 66.348 65.427 0.921 RESID 170 (S): H 8.279 8.279 8.424 -0.145 RESID 171 (E): N 121.428 121.428 122.813 -1.385 RESID 171 (E): C 173.293 173.293 176.992 -3.699 RESID 171 (E): CA 58.658 58.658 57.245 1.413 RESID 171 (E): CB 28.693 28.693 28.615 0.078 RESID 171 (E): H 8.540 8.540 8.620 -0.080 RESID 172 (G): N 113.162 113.162 114.564 -1.402 RESID 172 (G): C 177.504 177.504 174.376 3.128 RESID 172 (G): CA 45.452 45.452 44.939 0.513 RESID 172 (G): H 8.676 8.676 9.003 -0.327 RESID 173 (E): N 119.545 119.545 121.091 -1.546 RESID 173 (E): C 173.311 173.311 176.053 -2.742 RESID 173 (E): CA 55.689 55.689 56.166 -0.477 RESID 173 (E): CB 31.204 31.204 30.977 0.227 RESID 173 (E): H 7.805 7.805 7.807 -0.002 RESID 174 (K): N 120.834 120.834 120.897 -0.063 RESID 174 (K): C 175.352 175.352 176.589 -1.237 RESID 174 (K): CA 57.207 57.207 56.899 0.308 RESID 174 (K): CB 34.185 34.185 32.832 1.353 RESID 174 (K): H 8.215 8.215 8.459 -0.244 RESID 175 (V): N 122.529 122.529 123.878 -1.349 RESID 175 (V): C 176.595 176.595 175.375 1.220 RESID 175 (V): CA 63.046 63.046 61.909 1.137 RESID 175 (V): CB 31.265 31.265 31.638 -0.373 RESID 175 (V): H 7.914 7.914 8.594 -0.680 RESID 176 (R): N 127.622 127.622 127.500 0.122 RESID 176 (R): C 175.742 175.742 176.881 -1.139 RESID 176 (R): CA 55.767 55.767 54.746 1.021 RESID 176 (R): CB 30.480 30.480 31.386 -0.906 RESID 176 (R): H 7.570 7.570 8.289 -0.719 RESID 177 (V): N 122.521 122.521 122.762 -0.241 RESID 177 (V): C 177.523 177.523 177.404 0.119 RESID 177 (V): CA 65.322 65.322 63.965 1.357 RESID 177 (V): CB 31.431 31.431 30.552 0.879 RESID 177 (V): H 8.276 8.276 7.955 0.321 RESID 179 (D): N 122.577 122.577 124.278 -1.701 RESID 179 (D): C 174.554 174.554 175.612 -1.058 RESID 179 (D): CA 54.687 54.687 55.284 -0.597 RESID 179 (D): CB 40.417 40.417 41.385 -0.968 RESID 179 (D): H 7.848 7.848 7.916 -0.068 RESID 180 (D): N 121.916 121.916 123.963 -2.047 RESID 180 (D): C 174.610 174.610 176.186 -1.576 RESID 180 (D): CA 54.379 54.379 55.266 -0.887 RESID 180 (D): CB 42.178 42.178 41.124 1.054 RESID 180 (D): H 8.521 8.521 8.507 0.014 RESID 181 (L): N 121.499 121.499 123.240 -1.741 RESID 181 (L): C 175.166 175.166 176.738 -1.572 RESID 181 (L): CA 54.379 54.379 53.630 0.749 RESID 181 (L): CB 45.395 45.395 44.539 0.856 RESID 181 (L): H 9.782 9.782 9.071 0.711 RESID 185 (S): N 122.939 122.939 121.856 1.083 RESID 185 (S): C 175.871 175.871 175.413 0.458 RESID 185 (S): CA 57.514 57.514 57.819 -0.305 RESID 185 (S): CB 62.772 62.772 63.293 -0.521 RESID 185 (S): H 9.183 9.183 8.876 0.307 RESID 186 (V): N 131.799 131.799 128.655 3.144 RESID 186 (V): C 177.226 177.226 177.195 0.031 RESID 186 (V): CA 65.883 65.883 65.567 0.316 RESID 186 (V): CB 31.190 31.190 31.682 -0.492 RESID 186 (V): H 8.285 8.285 8.335 -0.050 RESID 187 (S): N 110.228 110.228 114.749 -4.521 RESID 187 (S): C 177.077 177.077 175.570 1.507 RESID 187 (S): CA 60.200 60.200 60.778 -0.578 RESID 187 (S): CB 62.264 62.264 63.763 -1.499 RESID 187 (S): H 7.000 7.000 7.892 -0.892 RESID 188 (S): N 115.022 115.022 115.534 -0.512 RESID 188 (S): C 176.632 176.632 173.689 2.943 RESID 188 (S): CA 58.889 58.889 58.116 0.773 RESID 188 (S): CB 66.818 66.818 65.335 1.483 RESID 188 (S): H 7.886 7.886 7.596 0.290 RESID 189 (E): N 118.477 118.477 118.952 -0.475 RESID 189 (E): C 175.000 175.000 174.509 0.491 RESID 189 (E): CA 58.562 58.562 57.800 0.762 RESID 189 (E): CB 27.420 27.420 27.693 -0.273 RESID 189 (E): H 7.929 7.929 8.089 -0.160 RESID 190 (R): N 116.828 116.828 116.897 -0.069 RESID 190 (R): C 173.868 173.868 175.835 -1.967 RESID 190 (R): CA 54.238 54.238 54.505 -0.268 RESID 190 (R): CB 32.141 32.141 33.092 -0.951 RESID 190 (R): H 6.723 6.723 7.284 -0.561 RESID 191 (Y): N 118.733 118.733 121.041 -2.308 RESID 191 (Y): C 174.368 174.368 177.289 -2.921 RESID 191 (Y): CA 57.405 57.405 58.682 -1.277 RESID 191 (Y): CB 39.444 39.444 39.465 -0.021 RESID 191 (Y): H 8.912 8.912 8.970 -0.058 RESID 192 (L): N 123.460 123.460 124.656 -1.196 RESID 192 (L): C 176.753 176.753 176.037 0.716 RESID 192 (L): CA 57.061 57.061 54.226 2.835 RESID 192 (L): CB 41.351 41.351 40.631 0.720 RESID 192 (L): H 8.836 8.836 8.866 -0.030 RESID 193 (H): N 134.195 134.195 125.447 8.748 RESID 193 (H): C 178.766 178.766 174.410 4.356 RESID 193 (H): CA 56.349 56.349 55.990 0.359 RESID 193 (H): CB 31.613 31.613 31.898 -0.285 RESID 193 (H): H 10.227 10.227 8.873 1.354 RESID 194 (L): N 128.500 128.500 127.237 1.263 RESID 194 (L): C 170.268 170.268 175.267 -4.999 RESID 194 (L): CA 54.139 54.139 53.922 0.217 RESID 194 (L): CB 44.036 44.036 43.267 0.770 RESID 194 (L): H 7.784 7.784 7.768 0.016 RESID 195 (S): N 122.195 122.195 122.069 0.126 RESID 195 (S): C 174.740 174.740 173.257 1.483 RESID 195 (S): CA 56.814 56.814 56.283 0.530 RESID 195 (S): CB 66.260 66.260 66.158 0.102 RESID 195 (S): H 9.042 9.042 8.933 0.109 RESID 196 (Y): N 124.809 124.809 129.110 -4.301 RESID 196 (Y): C 172.439 172.439 175.284 -2.845 RESID 196 (Y): CA 57.019 57.019 56.607 0.412 RESID 196 (Y): CB 39.817 39.817 38.882 0.935 RESID 196 (Y): H 8.657 8.657 8.850 -0.193 RESID 197 (G): N 114.111 114.111 114.504 -0.393 RESID 197 (G): C 176.113 176.113 174.341 1.772 RESID 197 (G): CA 45.492 45.492 44.361 1.131 RESID 197 (G): H 8.030 8.030 8.282 -0.252 RESID 200 (S): N 113.158 113.158 115.767 -2.609 RESID 200 (S): C 172.661 172.661 171.894 0.767 RESID 200 (S): CA 56.890 56.890 56.673 0.217 RESID 200 (S): CB 65.522 65.522 65.795 -0.273 RESID 200 (S): H 6.893 6.893 7.459 -0.566 RESID 201 (W): N 122.521 122.521 120.248 2.273 RESID 201 (W): C 171.813 171.813 176.070 -4.257 RESID 201 (W): CA 56.990 56.990 56.269 0.721 RESID 201 (W): CB 31.501 31.501 31.750 -0.249 RESID 201 (W): H 8.243 8.243 8.199 0.044 RESID 202 (H): N 121.171 121.171 118.893 2.278 RESID 202 (H): C 173.805 173.805 173.743 0.062 RESID 202 (H): CA 55.169 55.169 54.784 0.385 RESID 202 (H): CB 32.254 32.254 34.029 -1.775 RESID 202 (H): H 9.383 9.383 9.321 0.062 RESID 203 (V): N 119.943 119.943 121.622 -1.679 RESID 203 (V): C 172.439 172.439 174.390 -1.951 RESID 203 (V): CA 58.683 58.683 59.750 -1.067 RESID 203 (V): CB 33.957 33.957 34.430 -0.473 RESID 203 (V): H 8.649 8.649 8.858 -0.209 RESID 204 (D): N 127.907 127.907 126.422 1.485 RESID 204 (D): C 173.162 173.162 173.857 -0.695 RESID 204 (D): CA 53.545 53.545 52.757 0.788 RESID 204 (D): CB 42.169 42.169 44.320 -2.151 RESID 204 (D): H 9.822 9.822 8.995 0.827 RESID 205 (A): N 121.047 121.047 121.089 -0.042 RESID 205 (A): C 172.754 172.754 176.324 -3.570 RESID 205 (A): CA 50.147 50.147 50.593 -0.446 RESID 205 (A): CB 19.642 19.642 19.350 0.292 RESID 205 (A): H 9.176 9.176 8.407 0.769 RESID 206 (A): N 127.318 127.318 125.518 1.800 RESID 206 (A): C 176.465 176.465 176.159 0.306 RESID 206 (A): CA 50.609 50.609 50.782 -0.173 RESID 206 (A): CB 23.819 23.819 21.543 2.276 RESID 206 (A): H 9.088 9.088 8.004 1.084 RESID 207 (F): N 117.878 117.878 117.152 0.726 RESID 207 (F): C 176.576 176.576 175.679 0.897 RESID 207 (F): CA 59.714 59.714 58.698 1.016 RESID 207 (F): CB 38.239 38.239 38.756 -0.517 RESID 207 (F): H 8.953 8.953 8.501 0.452 RESID 208 (Q): N 117.531 117.531 117.136 0.395 RESID 208 (Q): C 175.166 175.166 175.273 -0.107 RESID 208 (Q): CA 55.096 55.096 54.001 1.095 RESID 208 (Q): CB 30.437 30.437 31.100 -0.663 RESID 208 (Q): H 6.613 6.613 7.759 -1.146 RESID 209 (Q): N 117.318 117.318 122.199 -4.881 RESID 209 (Q): C 173.162 173.162 175.562 -2.400 RESID 209 (Q): CA 56.217 56.217 56.790 -0.573 RESID 209 (Q): CB 29.912 29.912 29.433 0.479 RESID 209 (Q): H 8.108 8.108 8.323 -0.215 RESID 210 (T): N 116.616 116.616 113.968 2.648 RESID 210 (T): C 176.150 176.150 172.750 3.400 RESID 210 (T): CA 62.848 62.848 61.885 0.963 RESID 210 (T): CB 73.244 73.244 70.509 2.735 RESID 210 (T): H 6.641 6.641 8.252 -1.611 RESID 211 (L): N 126.776 126.776 126.815 -0.039 RESID 211 (L): C 171.418 171.418 175.610 -4.192 RESID 211 (L): CA 55.012 55.012 54.776 0.236 RESID 211 (L): CB 41.627 41.627 42.228 -0.601 RESID 211 (L): H 8.418 8.418 8.451 -0.033 RESID 212 (W): N 124.678 124.678 124.285 0.393 RESID 212 (W): C 175.742 175.742 175.811 -0.069 RESID 212 (W): CA 56.052 56.052 55.698 0.354 RESID 212 (W): CB 31.169 31.169 32.998 -1.829 RESID 212 (W): H 9.462 9.462 9.154 0.308 RESID 213 (S): N 118.197 118.197 117.229 0.968 RESID 213 (S): C 175.575 175.575 173.691 1.884 RESID 213 (S): CA 57.141 57.141 56.625 0.516 RESID 213 (S): CB 64.800 64.800 63.996 0.804 RESID 213 (S): H 9.642 9.642 9.358 0.284 RESID 214 (V): N 125.581 125.581 129.455 -3.874 RESID 214 (V): C 174.183 174.183 174.956 -0.773 RESID 214 (V): CA 61.398 61.398 61.523 -0.125 RESID 214 (V): CB 32.502 32.502 30.872 1.630 RESID 214 (V): H 8.433 8.433 8.710 -0.277 RESID 215 (A): N 130.074 130.074 131.856 -1.782 RESID 215 (A): C 174.647 174.647 174.299 0.348 RESID 215 (A): CA 49.058 49.058 48.651 0.407 RESID 215 (A): CB 20.299 20.299 20.603 -0.304 RESID 215 (A): H 8.572 8.572 8.366 0.206 N HA C CA CB H RESID 14 (L): -1.273 ----- -0.370 0.139 1.905 -0.726 RESID 15 (R): -1.410 ----- -1.679 1.240 1.876 0.415 RESID 16 (T): -3.216 ----- 0.242 -0.396 -0.464 0.212 RESID 17 (D): -5.531 ----- 0.580 1.232 -0.185 0.173 RESID 18 (D): 0.289 ----- -0.129 1.124 -0.276 0.420 RESID 19 (E): -2.182 ----- -1.074 -1.381 0.350 -0.333 RESID 20 (V): -3.338 ----- 3.134 0.336 0.489 0.593 RESID 21 (V): 0.350 ----- -0.304 0.385 -0.494 -0.209 RESID 22 (L): 0.324 ----- -1.214 1.408 0.215 1.267 RESID 23 (Q): -2.674 ----- 0.335 -0.541 0.344 0.380 RESID 24 (C): -1.196 ----- 0.568 0.205 -0.080 -0.174 RESID 25 (T): -4.417 ----- -1.474 -1.538 1.430 -0.145 RESID 26 (A): -1.593 ----- -2.505 0.726 1.594 -0.035 RESID 27 (T): -2.638 ----- -0.598 0.695 -1.073 -0.191 RESID 28 (I): 1.296 ----- -0.777 -0.858 -0.910 -0.244 RESID 29 (H): 0.463 ----- 1.018 -0.028 -0.332 0.695 RESID 31 (E): 1.147 ----- 1.279 -0.187 -0.817 0.283 RESID 32 (Q): -3.399 ----- 0.414 -0.270 -1.236 -0.127 RESID 33 (Q): 2.055 ----- 1.931 0.354 -1.050 0.061 RESID 34 (K): 3.905 ----- -1.019 0.527 -2.785 0.052 RESID 35 (L): 3.284 ----- -0.015 0.336 -1.049 0.410 RESID 36 (C): -3.517 ----- 1.423 0.560 0.697 0.166 RESID 37 (L): -0.314 ----- -0.914 0.781 0.500 -0.065 RESID 38 (A): -1.371 ----- -0.645 1.147 1.904 0.399 RESID 39 (A): -3.298 ----- -0.068 -0.234 -0.655 -0.931 RESID 40 (E): 0.832 ----- -0.204 1.083 -0.529 -0.299 RESID 41 (G): -1.083 ----- 3.036 0.232 ----- -0.562 RESID 43 (G): -3.935 ----- 1.796 -0.342 ----- 0.581 RESID 44 (N): -5.369 ----- -1.515 1.515 0.639 -0.668 RESID 45 (R): 3.708 ----- -0.715 -1.151 4.171 0.234 RESID 46 (L): 5.779 ----- -0.667 -0.118 -0.198 0.554 RESID 47 (C): -1.361 ----- 1.567 -3.127 4.245 0.425 RESID 48 (F): -4.441 ----- -2.744 1.479 3.174 0.089 RESID 49 (L): 3.267 ----- 0.220 -0.559 -2.889 0.269 RESID 50 (E): 1.111 ----- 2.388 2.380 -3.160 0.241 RESID 51 (S): -2.006 ----- 1.763 0.206 -0.209 -0.408 RESID 52 (T): -2.808 ----- -0.211 1.481 -0.519 -0.015 RESID 65 (C): -2.479 ----- 2.746 1.645 3.354 -0.219 RESID 66 (T): -5.737 ----- 6.902 -0.772 0.276 -0.362 RESID 67 (F): 1.156 ----- 0.230 -0.581 -1.111 0.234 RESID 68 (V): 2.514 ----- -1.738 0.224 -0.051 1.341 RESID 69 (L): -1.564 ----- -0.749 -1.407 0.227 -0.526 RESID 70 (E): 7.945 ----- -1.972 0.627 1.380 0.304 RESID 71 (Q): -7.297 ----- 1.176 -0.544 0.354 -0.340 RESID 72 (S): -0.088 ----- 0.535 -0.690 0.384 -0.418 RESID 73 (L): 3.549 ----- -1.949 -0.086 0.818 0.710 RESID 74 (S): 1.261 ----- 1.715 0.311 0.383 0.130 RESID 75 (V): -4.924 ----- -2.656 -0.066 -0.565 0.107 RESID 76 (R): -0.895 ----- 0.146 -0.925 -0.639 0.487 RESID 77 (A): 2.601 ----- -1.116 0.239 0.096 -0.298 RESID 78 (L): 0.840 ----- 2.203 0.710 -0.791 0.005 RESID 79 (Q): -0.392 ----- -0.478 0.000 -1.115 0.145 RESID 80 (E): -0.398 ----- 1.010 0.129 -0.329 0.000 RESID 81 (M): 2.184 ----- -0.036 0.207 -0.258 -0.121 RESID 82 (L): 1.097 ----- 0.100 0.561 -0.888 0.585 RESID 83 (A): -0.606 ----- -0.235 -0.608 -0.154 -0.395 RESID 84 (N): 0.812 ----- 3.174 -0.955 0.953 -0.309 RESID 85 (T): 2.908 ----- 0.139 -0.098 1.479 0.443 RESID 86 (V): 0.596 ----- -2.169 -1.594 0.923 0.465 RESID 87 (E): 4.400 ----- -0.445 1.538 -0.513 0.526 RESID 88 (K): 2.494 ----- -0.114 -0.979 0.293 -0.130 RESID 89 (S): 3.639 ----- 3.721 0.759 0.378 -0.214 RESID 90 (E): -5.026 ----- -2.996 1.346 0.101 0.092 RESID 91 (G): -2.916 ----- 3.621 0.178 ----- -0.382 RESID 92 (Q): 1.047 ----- 0.082 0.298 -0.138 0.162 RESID 93 (V): 0.746 ----- 1.351 0.067 -1.180 -0.084 RESID 94 (D): 3.429 ----- -0.001 0.151 0.117 0.643 RESID 95 (V): 1.273 ----- 0.424 2.052 -0.373 -0.307 RESID 96 (E): 0.511 ----- 0.410 0.286 -0.522 -0.134 RESID 97 (K): 3.687 ----- 0.545 1.075 -0.807 0.466 RESID 98 (W): 3.096 ----- 1.062 1.496 0.814 0.415 RESID 99 (K): -2.801 ----- -0.738 0.222 0.275 0.531 RESID 100 (F): 1.925 ----- 1.579 -0.030 -0.205 -0.208 RESID 101 (M): 0.543 ----- -0.019 -0.658 -0.708 0.381 RESID 102 (M): 1.306 ----- 0.886 -1.292 -0.176 -0.318 RESID 103 (K): 1.281 ----- -1.163 -1.180 -0.350 -0.058 RESID 104 (T): 2.967 ----- 2.880 -0.652 0.708 -0.244 RESID 105 (A): 0.870 ----- -3.537 -0.395 0.375 0.006 RESID 106 (Q): -0.025 ----- 1.613 -0.145 -1.135 0.021 RESID 107 (G): 2.160 ----- 3.607 1.001 ----- -0.011 RESID 108 (G): -0.569 ----- -0.275 -0.789 ----- 0.047 RESID 109 (G): 1.360 ----- 0.560 0.675 ----- 0.026 RESID 110 (H): 0.251 ----- -1.858 -0.618 -2.660 0.030 RESID 111 (R): 2.472 ----- -0.477 0.145 -1.935 -0.449 RESID 112 (T): 2.335 ----- 1.835 0.725 -0.523 0.140 RESID 113 (L): 3.773 ----- -1.011 2.153 -0.903 -0.320 RESID 114 (L): -3.405 ----- -1.477 -0.929 -1.937 -1.586 RESID 115 (Y): -2.278 ----- -0.261 1.832 0.016 0.090 RESID 116 (G): 2.568 ----- 4.047 -0.005 ----- 0.510 RESID 117 (H): 0.466 ----- 1.620 0.189 2.055 0.337 RESID 118 (A): -5.606 ----- -2.364 -1.019 2.048 0.512 RESID 120 (L): -4.002 ----- -1.357 3.288 -4.677 0.561 RESID 121 (L): -8.038 ----- -4.358 -0.853 0.573 -0.073 RESID 122 (R): -1.339 ----- 0.990 0.419 1.178 0.271 RESID 123 (H): 3.819 ----- 0.152 -0.172 1.125 1.132 RESID 124 (S): 1.694 ----- -0.239 -0.346 -0.016 -0.084 RESID 125 (Y): -0.580 ----- 4.058 0.174 0.149 1.273 RESID 126 (S): -2.962 ----- 0.337 -0.557 0.749 -1.138 RESID 127 (G): 3.008 ----- 2.428 0.740 ----- -0.272 RESID 128 (M): -0.226 ----- -1.652 -1.036 1.762 -0.029 RESID 129 (Y): 2.266 ----- -2.997 1.513 -0.267 0.343 RESID 130 (L): -1.389 ----- 0.248 0.003 0.460 -0.697 RESID 131 (C): -0.536 ----- 4.504 0.339 1.182 0.022 RESID 132 (C): -1.938 ----- -2.133 2.029 1.628 -0.150 RESID 133 (L): 3.078 ----- -3.323 0.058 -1.341 0.753 RESID 134 (S): -1.524 ----- 1.185 0.236 1.088 -0.201 RESID 135 (T): -1.267 ----- -0.941 0.143 0.034 -0.150 RESID 136 (S): -4.845 ----- -1.252 -3.984 0.836 -0.594 RESID 137 (R): 11.675 ----- -0.697 0.766 0.211 1.268 RESID 138 (S): 11.016 ----- 1.736 3.325 -0.470 -0.732 RESID 140 (T): -3.862 ----- -1.161 -0.932 0.372 0.219 RESID 141 (D): 2.820 ----- -0.530 0.566 -2.101 -0.047 RESID 142 (K): 3.855 ----- -0.821 0.954 -2.578 0.098 RESID 143 (L): -1.878 ----- -0.807 -0.970 0.138 0.583 RESID 144 (A): 5.008 ----- -0.819 -1.183 1.553 -0.173 RESID 145 (F): 0.068 ----- 1.198 -0.738 1.414 0.135 RESID 146 (D): -0.443 ----- 1.041 -0.067 -0.711 -0.238 RESID 147 (V): -3.081 ----- -1.266 -0.582 2.366 -0.344 RESID 148 (G): -1.549 ----- 3.012 1.749 ----- -0.234 RESID 149 (L): 1.518 ----- -4.317 -0.364 -1.605 0.199 RESID 150 (Q): -0.765 ----- 1.266 -0.180 0.354 0.448 RESID 151 (E): -3.283 ----- -0.741 0.553 0.861 0.308 RESID 152 (D): -1.352 ----- -0.003 -0.281 0.291 -0.106 RESID 153 (T): 3.129 ----- 1.217 -0.094 -0.075 -0.115 RESID 154 (T): -2.173 ----- -0.222 -1.231 0.802 0.044 RESID 155 (G): -6.252 ----- 2.509 -0.003 ----- -0.152 RESID 156 (E): -0.804 ----- -4.376 2.461 0.897 -0.075 RESID 157 (A): -5.195 ----- -0.640 0.490 0.509 -0.299 RESID 158 (C): -0.492 ----- 6.699 -1.634 0.907 -0.275 RESID 165 (A): -5.424 ----- -1.152 -1.207 1.179 -0.379 RESID 166 (S): -1.216 ----- 2.969 -0.260 0.981 -0.101 RESID 167 (K): 3.770 ----- -1.528 -1.687 -0.981 -0.165 RESID 168 (Q): -0.498 ----- 1.125 0.959 0.003 -0.044 RESID 169 (R): -2.163 ----- 0.493 -2.194 2.183 -0.683 RESID 170 (S): 0.205 ----- 0.801 0.515 0.921 -0.145 RESID 171 (E): -1.385 ----- -3.699 1.413 0.078 -0.080 RESID 172 (G): -1.402 ----- 3.128 0.513 ----- -0.327 RESID 173 (E): -1.546 ----- -2.742 -0.477 0.227 -0.002 RESID 174 (K): -0.063 ----- -1.237 0.308 1.353 -0.244 RESID 175 (V): -1.349 ----- 1.220 1.137 -0.373 -0.680 RESID 176 (R): 0.122 ----- -1.139 1.021 -0.906 -0.719 RESID 177 (V): -0.241 ----- 0.119 1.357 0.879 0.321 RESID 179 (D): -1.701 ----- -1.058 -0.597 -0.968 -0.068 RESID 180 (D): -2.047 ----- -1.576 -0.887 1.054 0.014 RESID 181 (L): -1.741 ----- -1.572 0.749 0.856 0.711 RESID 185 (S): 1.083 ----- 0.458 -0.305 -0.521 0.307 RESID 186 (V): 3.144 ----- 0.031 0.316 -0.492 -0.050 RESID 187 (S): -4.521 ----- 1.507 -0.578 -1.499 -0.892 RESID 188 (S): -0.512 ----- 2.943 0.773 1.483 0.290 RESID 189 (E): -0.475 ----- 0.491 0.762 -0.273 -0.160 RESID 190 (R): -0.069 ----- -1.967 -0.268 -0.951 -0.561 RESID 191 (Y): -2.308 ----- -2.921 -1.277 -0.021 -0.058 RESID 192 (L): -1.196 ----- 0.716 2.835 0.720 -0.030 RESID 193 (H): 8.748 ----- 4.356 0.359 -0.285 1.354 RESID 194 (L): 1.263 ----- -4.999 0.217 0.770 0.016 RESID 195 (S): 0.126 ----- 1.483 0.530 0.102 0.109 RESID 196 (Y): -4.301 ----- -2.845 0.412 0.935 -0.193 RESID 197 (G): -0.393 ----- 1.772 1.131 ----- -0.252 RESID 200 (S): -2.609 ----- 0.767 0.217 -0.273 -0.566 RESID 201 (W): 2.273 ----- -4.257 0.721 -0.249 0.044 RESID 202 (H): 2.278 ----- 0.062 0.385 -1.775 0.062 RESID 203 (V): -1.679 ----- -1.951 -1.067 -0.473 -0.209 RESID 204 (D): 1.485 ----- -0.695 0.788 -2.151 0.827 RESID 205 (A): -0.042 ----- -3.570 -0.446 0.292 0.769 RESID 206 (A): 1.800 ----- 0.306 -0.173 2.276 1.084 RESID 207 (F): 0.726 ----- 0.897 1.016 -0.517 0.452 RESID 208 (Q): 0.395 ----- -0.107 1.095 -0.663 -1.146 RESID 209 (Q): -4.881 ----- -2.400 -0.573 0.479 -0.215 RESID 210 (T): 2.648 ----- 3.400 0.963 2.735 -1.611 RESID 211 (L): -0.039 ----- -4.192 0.236 -0.601 -0.033 RESID 212 (W): 0.393 ----- -0.069 0.354 -1.829 0.308 RESID 213 (S): 0.968 ----- 1.884 0.516 0.804 0.284 RESID 214 (V): -3.874 ----- -0.773 -0.125 1.630 -0.277 RESID 215 (A): -1.782 ----- 0.348 0.407 -0.304 0.206 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 175 Average Difference: 0.169 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.018 ppm Count: 175 Average Difference: -0.026 +/- 2.023 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 175 Average Difference: -0.158 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 163 Average Difference: -0.095 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 175 Average Difference: -0.023 +/- 0.479 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.138 0.863 RESID 13 (F): C 174.608 174.608 175.736 -1.128 RESID 13 (F): CA 56.445 56.445 55.818 0.627 RESID 13 (F): CB 41.650 41.650 41.945 -0.295 RESID 13 (F): H 8.209 8.209 8.311 -0.102 RESID 14 (L): N 122.475 122.475 123.459 -0.984 RESID 14 (L): C 175.630 175.630 175.942 -0.312 RESID 14 (L): CA 55.024 55.024 54.911 0.113 RESID 14 (L): CB 43.987 43.987 42.015 1.972 RESID 14 (L): H 8.264 8.264 8.985 -0.721 RESID 15 (R): N 121.510 121.510 122.682 -1.172 RESID 15 (R): C 175.630 175.630 177.243 -1.613 RESID 15 (R): CA 54.007 54.007 52.696 1.312 RESID 15 (R): CB 34.536 34.536 32.937 1.599 RESID 15 (R): H 8.653 8.653 8.183 0.470 RESID 16 (T): N 110.840 110.840 112.891 -2.051 RESID 16 (T): C 175.946 175.946 174.710 1.236 RESID 16 (T): CA 62.950 62.950 62.682 0.268 RESID 16 (T): CB 69.276 69.276 69.320 -0.044 RESID 16 (T): H 8.815 8.815 8.536 0.279 RESID 17 (D): N 114.036 114.036 118.476 -4.440 RESID 17 (D): C 175.686 175.686 175.138 0.548 RESID 17 (D): CA 57.735 57.735 56.891 0.845 RESID 17 (D): CB 39.928 39.928 40.343 -0.415 RESID 17 (D): H 9.241 9.241 8.686 0.555 RESID 18 (D): N 122.062 122.062 120.512 1.550 RESID 18 (D): C 175.946 175.946 175.809 0.137 RESID 18 (D): CA 56.214 56.214 54.704 1.510 RESID 18 (D): CB 40.985 40.985 41.593 -0.608 RESID 18 (D): H 8.035 8.035 7.501 0.534 RESID 19 (E): N 122.006 122.006 123.170 -1.164 RESID 19 (E): C 175.055 175.055 176.239 -1.184 RESID 19 (E): CA 55.262 55.262 56.391 -1.129 RESID 19 (E): CB 30.712 30.712 30.533 0.179 RESID 19 (E): H 8.274 8.274 8.558 -0.284 RESID 20 (V): N 118.214 118.214 121.616 -3.402 RESID 20 (V): C 176.855 176.855 173.774 3.081 RESID 20 (V): CA 59.054 59.054 59.134 -0.080 RESID 20 (V): CB 36.780 36.780 36.264 0.516 RESID 20 (V): H 9.779 9.779 9.125 0.654 RESID 21 (V): N 115.443 115.443 114.391 1.052 RESID 21 (V): C 173.830 173.830 174.357 -0.527 RESID 21 (V): CA 60.308 60.308 59.206 1.102 RESID 21 (V): CB 34.625 34.625 34.899 -0.274 RESID 21 (V): H 8.167 8.167 8.431 -0.264 RESID 22 (L): N 128.072 128.072 127.448 0.624 RESID 22 (L): C 174.858 174.858 176.028 -1.170 RESID 22 (L): CA 55.656 55.656 54.385 1.271 RESID 22 (L): CB 42.545 42.545 42.169 0.376 RESID 22 (L): H 10.103 10.103 8.951 1.152 RESID 23 (Q): N 120.609 120.609 122.866 -2.257 RESID 23 (Q): C 175.500 175.500 175.321 0.179 RESID 23 (Q): CA 53.710 53.710 53.890 -0.180 RESID 23 (Q): CB 33.697 33.697 33.443 0.254 RESID 23 (Q): H 9.119 9.119 8.679 0.440 RESID 24 (C): N 118.659 118.659 116.416 2.243 RESID 24 (C): C 174.443 174.443 173.481 0.962 RESID 24 (C): CA 55.261 55.261 56.834 -1.573 RESID 24 (C): CB 30.302 30.302 30.822 -0.520 RESID 24 (C): H 8.993 8.993 9.011 -0.018 RESID 25 (T): N 116.266 116.266 119.785 -3.519 RESID 25 (T): C 172.457 172.457 173.734 -1.277 RESID 25 (T): CA 61.858 61.858 63.161 -1.304 RESID 25 (T): CB 70.271 70.271 68.852 1.419 RESID 25 (T): H 8.480 8.480 8.593 -0.113 RESID 26 (A): N 129.739 129.739 130.957 -1.218 RESID 26 (A): C 172.717 172.717 175.073 -2.356 RESID 26 (A): CA 50.642 50.642 50.028 0.614 RESID 26 (A): CB 21.315 21.315 19.730 1.585 RESID 26 (A): H 8.590 8.590 8.642 -0.052 RESID 27 (T): N 116.574 116.574 119.176 -2.602 RESID 27 (T): C 173.181 173.181 173.692 -0.511 RESID 27 (T): CA 61.919 61.919 61.392 0.527 RESID 27 (T): CB 69.696 69.696 70.645 -0.949 RESID 27 (T): H 8.110 8.110 8.290 -0.180 RESID 28 (I): N 126.342 126.342 125.211 1.131 RESID 28 (I): C 173.793 173.793 174.549 -0.756 RESID 28 (I): CA 60.407 60.407 61.391 -0.984 RESID 28 (I): CB 39.536 39.536 40.474 -0.938 RESID 28 (I): H 8.483 8.483 8.969 -0.486 RESID 29 (H): N 126.364 126.364 125.338 1.026 RESID 29 (H): C 175.259 175.259 174.222 1.037 RESID 29 (H): CA 57.174 57.174 57.211 -0.037 RESID 29 (H): CB 28.029 28.029 27.700 0.330 RESID 29 (H): H 9.110 9.110 8.477 0.633 RESID 31 (E): N 120.962 120.962 119.538 1.424 RESID 31 (E): C 175.575 175.575 174.252 1.323 RESID 31 (E): CA 55.394 55.394 55.325 0.069 RESID 31 (E): CB 31.576 31.576 33.083 -1.507 RESID 31 (E): H 8.047 8.047 7.708 0.339 RESID 32 (Q): N 123.171 123.171 124.099 -0.928 RESID 32 (Q): C 175.185 175.185 174.452 0.733 RESID 32 (Q): CA 54.496 54.496 54.465 0.030 RESID 32 (Q): CB 30.054 30.054 31.520 -1.466 RESID 32 (Q): H 8.646 8.646 8.657 -0.011 RESID 33 (Q): N 123.530 123.530 120.720 2.810 RESID 33 (Q): C 175.667 175.667 173.416 2.251 RESID 33 (Q): CA 54.616 54.616 54.643 -0.027 RESID 33 (Q): CB 31.748 31.748 32.673 -0.925 RESID 33 (Q): H 8.839 8.839 8.879 -0.040 RESID 34 (K): N 124.601 124.601 120.344 4.257 RESID 34 (K): C 173.812 173.812 174.926 -1.114 RESID 34 (K): CA 55.755 55.755 55.151 0.605 RESID 34 (K): CB 32.712 32.712 36.093 -3.381 RESID 34 (K): H 8.589 8.589 8.255 0.334 RESID 35 (L): N 126.071 126.071 122.180 3.891 RESID 35 (L): C 175.445 175.445 175.815 -0.370 RESID 35 (L): CA 53.347 53.347 52.693 0.654 RESID 35 (L): CB 44.943 44.943 46.166 -1.223 RESID 35 (L): H 8.794 8.794 8.451 0.343 RESID 36 (C): N 118.373 118.373 118.379 -0.006 RESID 36 (C): C 176.057 176.057 175.338 0.719 RESID 36 (C): CA 57.174 57.174 55.445 1.729 RESID 36 (C): CB 30.306 30.306 28.889 1.417 RESID 36 (C): H 9.042 9.042 8.812 0.230 RESID 37 (L): N 129.256 129.256 126.110 3.146 RESID 37 (L): C 174.090 174.090 175.310 -1.220 RESID 37 (L): CA 56.349 56.349 55.535 0.813 RESID 37 (L): CB 42.689 42.689 42.006 0.683 RESID 37 (L): H 8.811 8.811 8.951 -0.140 RESID 38 (A): N 127.229 127.229 128.413 -1.184 RESID 38 (A): C 174.517 174.517 175.117 -0.600 RESID 38 (A): CA 50.609 50.609 49.480 1.129 RESID 38 (A): CB 24.141 24.141 22.182 1.959 RESID 38 (A): H 8.879 8.879 8.629 0.250 RESID 39 (A): N 117.076 117.076 119.992 -2.916 RESID 39 (A): C 174.665 174.665 174.707 -0.042 RESID 39 (A): CA 51.500 51.500 51.678 -0.178 RESID 39 (A): CB 20.996 20.996 21.574 -0.578 RESID 39 (A): H 6.837 6.837 7.699 -0.862 RESID 40 (E): N 119.966 119.966 118.397 1.569 RESID 40 (E): C 176.205 176.205 176.038 0.167 RESID 40 (E): CA 55.950 55.950 54.382 1.568 RESID 40 (E): CB 31.836 31.836 32.384 -0.548 RESID 40 (E): H 8.413 8.413 8.659 -0.246 RESID 41 (G): N 108.646 108.646 107.071 1.575 RESID 41 (G): C 176.892 176.892 173.548 3.344 RESID 41 (G): CA 45.628 45.628 45.029 0.599 RESID 41 (G): H 8.463 8.463 8.790 -0.327 RESID 43 (G): N 109.557 109.557 109.451 0.106 RESID 43 (G): C 176.465 176.465 174.383 2.082 RESID 43 (G): CA 45.397 45.397 45.922 -0.525 RESID 43 (G): H 8.510 8.510 8.722 -0.212 RESID 44 (N): N 116.850 116.850 121.693 -4.843 RESID 44 (N): C 173.830 173.830 175.233 -1.403 RESID 44 (N): CA 54.184 54.184 52.658 1.526 RESID 44 (N): CB 38.252 38.252 38.131 0.121 RESID 44 (N): H 8.028 8.028 8.553 -0.525 RESID 45 (R): N 118.226 118.226 114.505 3.721 RESID 45 (R): C 174.072 174.072 174.476 -0.404 RESID 45 (R): CA 56.077 56.077 57.146 -1.069 RESID 45 (R): CB 31.231 31.231 27.129 4.102 RESID 45 (R): H 7.759 7.759 7.493 0.266 RESID 46 (L): N 124.643 124.643 118.774 5.869 RESID 46 (L): C 176.447 176.447 177.069 -0.622 RESID 46 (L): CA 54.667 54.667 54.521 0.146 RESID 46 (L): CB 42.605 42.605 42.866 -0.261 RESID 46 (L): H 8.695 8.695 7.504 1.191 RESID 47 (C): N 119.241 119.241 120.382 -1.141 RESID 47 (C): C 176.651 176.651 174.969 1.682 RESID 47 (C): CA 55.885 55.885 58.773 -2.888 RESID 47 (C): CB 31.112 31.112 26.738 4.374 RESID 47 (C): H 9.007 9.007 8.477 0.530 RESID 48 (F): N 114.081 114.081 118.417 -4.336 RESID 48 (F): C 170.342 170.342 173.007 -2.665 RESID 48 (F): CA 57.405 57.405 55.778 1.627 RESID 48 (F): CB 43.263 43.263 40.185 3.078 RESID 48 (F): H 8.647 8.647 8.468 0.179 RESID 49 (L): N 122.287 122.287 119.045 3.242 RESID 49 (L): C 176.236 176.236 176.195 0.041 RESID 49 (L): CA 53.285 53.285 53.775 -0.490 RESID 49 (L): CB 42.907 42.907 45.671 -2.764 RESID 49 (L): H 9.108 9.108 8.831 0.277 RESID 50 (E): N 123.206 123.206 122.829 0.377 RESID 50 (E): C 177.671 177.671 175.314 2.357 RESID 50 (E): CA 57.084 57.084 54.907 2.177 RESID 50 (E): CB 30.123 30.123 33.076 -2.953 RESID 50 (E): H 8.834 8.834 8.550 0.284 RESID 51 (S): N 118.500 118.500 119.434 -0.934 RESID 51 (S): C 176.706 176.706 174.877 1.829 RESID 51 (S): CA 58.560 58.560 58.675 -0.115 RESID 51 (S): CB 63.979 63.979 64.127 -0.148 RESID 51 (S): H 8.461 8.461 8.793 -0.332 RESID 52 (T): N 116.205 116.205 117.000 -0.795 RESID 52 (T): C 174.808 174.808 175.430 -0.622 RESID 52 (T): CA 61.891 61.891 60.193 1.698 RESID 52 (T): CB 70.076 70.076 71.081 -1.005 RESID 52 (T): H 8.199 8.199 8.439 -0.240 RESID 65 (C): N 117.553 117.553 119.613 -2.060 RESID 65 (C): C 176.948 176.948 174.213 2.735 RESID 65 (C): CA 57.900 57.900 57.395 0.505 RESID 65 (C): CB 30.290 30.290 26.400 3.890 RESID 65 (C): H 7.539 7.539 7.549 -0.010 RESID 66 (T): N 113.614 113.614 117.910 -4.296 RESID 66 (T): C 180.325 180.325 173.422 6.903 RESID 66 (T): CA 63.399 63.399 63.027 0.372 RESID 66 (T): CB 69.281 69.281 69.361 -0.079 RESID 66 (T): H 6.851 6.851 7.211 -0.360 RESID 67 (F): N 126.248 126.248 125.601 0.647 RESID 67 (F): C 174.424 174.424 174.122 0.302 RESID 67 (F): CA 56.184 56.184 56.652 -0.468 RESID 67 (F): CB 43.291 43.291 44.246 -0.955 RESID 67 (F): H 9.603 9.603 9.373 0.230 RESID 68 (V): N 121.310 121.310 118.901 2.409 RESID 68 (V): C 173.719 173.719 175.579 -1.860 RESID 68 (V): CA 60.935 60.935 60.550 0.385 RESID 68 (V): CB 34.522 34.522 34.505 0.017 RESID 68 (V): H 9.968 9.968 8.617 1.351 RESID 69 (L): N 127.011 127.011 128.521 -1.510 RESID 69 (L): C 177.152 177.152 177.953 -0.801 RESID 69 (L): CA 53.083 53.083 54.509 -1.426 RESID 69 (L): CB 39.652 39.652 39.349 0.303 RESID 69 (L): H 8.135 8.135 8.705 -0.570 RESID 70 (E): N 129.683 129.683 121.977 7.706 RESID 70 (E): C 174.869 174.869 176.953 -2.084 RESID 70 (E): CA 59.747 59.747 59.217 0.530 RESID 70 (E): CB 31.291 31.291 29.938 1.353 RESID 70 (E): H 8.654 8.654 8.341 0.313 RESID 71 (Q): N 110.287 110.287 116.697 -6.410 RESID 71 (Q): C 176.094 176.094 174.921 1.173 RESID 71 (Q): CA 54.030 54.030 54.490 -0.461 RESID 71 (Q): CB 33.112 33.112 32.824 0.288 RESID 71 (Q): H 7.318 7.318 7.627 -0.309 RESID 72 (S): N 116.205 116.205 117.928 -1.723 RESID 72 (S): C 174.035 174.035 173.258 0.777 RESID 72 (S): CA 58.132 58.132 58.483 -0.351 RESID 72 (S): CB 64.295 64.295 63.336 0.959 RESID 72 (S): H 8.380 8.380 8.806 -0.426 RESID 73 (L): N 127.858 127.858 125.288 2.570 RESID 73 (L): C 173.701 173.701 175.708 -2.007 RESID 73 (L): CA 53.347 53.347 53.343 0.004 RESID 73 (L): CB 45.926 45.926 44.860 1.066 RESID 73 (L): H 9.532 9.532 8.966 0.566 RESID 74 (S): N 115.724 115.724 115.315 0.409 RESID 74 (S): C 177.541 177.541 175.938 1.603 RESID 74 (S): CA 57.905 57.905 58.376 -0.471 RESID 74 (S): CB 63.901 63.901 63.762 0.139 RESID 74 (S): H 8.240 8.240 8.215 0.025 RESID 75 (V): N 122.994 122.994 127.459 -4.465 RESID 75 (V): C 174.610 174.610 177.294 -2.684 RESID 75 (V): CA 67.104 67.104 67.020 0.084 RESID 75 (V): CB 30.953 30.953 31.439 -0.486 RESID 75 (V): H 9.056 9.056 8.893 0.163 RESID 76 (R): N 119.193 119.193 120.550 -1.357 RESID 76 (R): C 178.228 178.228 178.213 0.015 RESID 76 (R): CA 59.087 59.087 60.000 -0.913 RESID 76 (R): CB 29.280 29.280 29.793 -0.513 RESID 76 (R): H 8.137 8.137 7.685 0.452 RESID 77 (A): N 122.977 122.977 120.193 2.784 RESID 77 (A): C 178.506 178.506 179.738 -1.232 RESID 77 (A): CA 54.926 54.926 54.678 0.248 RESID 77 (A): CB 18.231 18.231 17.895 0.336 RESID 77 (A): H 7.699 7.699 8.030 -0.331 RESID 78 (L): N 121.115 121.115 120.215 0.900 RESID 78 (L): C 180.640 180.640 178.386 2.254 RESID 78 (L): CA 57.985 57.985 57.367 0.618 RESID 78 (L): CB 40.522 40.522 41.272 -0.750 RESID 78 (L): H 8.303 8.303 8.271 0.032 RESID 79 (Q): N 116.873 116.873 117.322 -0.449 RESID 79 (Q): C 177.875 177.875 178.451 -0.576 RESID 79 (Q): CA 59.069 59.069 59.075 -0.006 RESID 79 (Q): CB 27.254 27.254 28.328 -1.074 RESID 79 (Q): H 8.390 8.390 8.246 0.144 RESID 80 (E): N 120.455 120.455 120.901 -0.446 RESID 80 (E): C 179.749 179.749 178.688 1.061 RESID 80 (E): CA 59.413 59.413 58.842 0.571 RESID 80 (E): CB 29.142 29.142 29.117 0.025 RESID 80 (E): H 7.942 7.942 7.990 -0.048 RESID 81 (M): N 120.541 120.541 118.595 1.946 RESID 81 (M): C 178.599 178.599 178.817 -0.218 RESID 81 (M): CA 59.665 59.665 59.463 0.202 RESID 81 (M): CB 32.534 32.534 32.776 -0.242 RESID 81 (M): H 7.870 7.870 8.012 -0.142 RESID 82 (L): N 119.662 119.662 118.217 1.445 RESID 82 (L): C 179.638 179.638 179.178 0.460 RESID 82 (L): CA 57.669 57.669 57.128 0.541 RESID 82 (L): CB 40.783 40.783 41.567 -0.784 RESID 82 (L): H 8.488 8.488 7.898 0.590 RESID 83 (A): N 120.827 120.827 121.438 -0.611 RESID 83 (A): C 179.323 179.323 179.117 0.206 RESID 83 (A): CA 54.073 54.073 54.832 -0.759 RESID 83 (A): CB 18.326 18.326 18.364 -0.038 RESID 83 (A): H 7.704 7.704 8.085 -0.381 RESID 84 (N): N 115.853 115.853 112.996 2.857 RESID 84 (N): C 178.944 178.944 176.208 2.736 RESID 84 (N): CA 54.167 54.167 55.055 -0.888 RESID 84 (N): CB 39.465 39.465 38.658 0.807 RESID 84 (N): H 7.729 7.729 7.953 -0.224 RESID 85 (T): N 112.611 112.611 110.361 2.250 RESID 85 (T): C 175.569 175.569 175.198 0.371 RESID 85 (T): CA 63.086 63.086 62.822 0.264 RESID 85 (T): CB 70.071 70.071 69.557 0.514 RESID 85 (T): H 7.698 7.698 7.392 0.306 RESID 86 (V): N 121.812 121.812 121.100 0.712 RESID 86 (V): C 174.573 174.573 176.618 -2.045 RESID 86 (V): CA 62.811 62.811 64.436 -1.625 RESID 86 (V): CB 32.730 32.730 32.232 0.498 RESID 86 (V): H 7.874 7.874 7.360 0.514 RESID 87 (E): N 124.330 124.330 118.494 5.836 RESID 87 (E): C 176.280 176.280 175.712 0.568 RESID 87 (E): CA 56.877 56.877 55.331 1.546 RESID 87 (E): CB 29.852 29.852 30.862 -1.010 RESID 87 (E): H 8.403 8.403 7.668 0.735 RESID 88 (K): N 122.065 122.065 118.640 3.425 RESID 88 (K): C 176.966 176.966 176.210 0.756 RESID 88 (K): CA 56.799 56.799 57.161 -0.362 RESID 88 (K): CB 32.597 32.597 32.029 0.568 RESID 88 (K): H 8.330 8.330 8.401 -0.071 RESID 89 (S): N 116.192 116.192 115.365 0.827 RESID 89 (S): C 176.865 176.865 173.726 3.139 RESID 89 (S): CA 59.008 59.008 58.231 0.777 RESID 89 (S): CB 63.765 63.765 63.784 -0.019 RESID 89 (S): H 8.247 8.247 8.254 -0.007 RESID 90 (E): N 122.006 122.006 119.466 2.540 RESID 90 (E): C 174.702 174.702 176.225 -1.523 RESID 90 (E): CA 57.231 57.231 55.141 2.090 RESID 90 (E): CB 29.442 29.442 31.672 -2.230 RESID 90 (E): H 8.560 8.560 7.958 0.602 RESID 91 (G): N 110.052 110.052 106.779 3.273 RESID 91 (G): C 177.170 177.170 173.942 3.228 RESID 91 (G): CA 45.634 45.634 44.953 0.681 RESID 91 (G): H 8.358 8.358 8.477 -0.119 RESID 92 (Q): N 120.053 120.053 117.103 2.950 RESID 92 (Q): C 173.905 173.905 175.001 -1.096 RESID 92 (Q): CA 55.261 55.261 56.633 -1.372 RESID 92 (Q): CB 29.573 29.573 28.450 1.123 RESID 92 (Q): H 8.075 8.075 7.754 0.321 RESID 93 (V): N 123.434 123.434 117.721 5.713 RESID 93 (V): C 175.667 175.667 175.833 -0.166 RESID 93 (V): CA 62.914 62.914 64.529 -1.615 RESID 93 (V): CB 32.629 32.629 31.721 0.908 RESID 93 (V): H 8.370 8.370 8.154 0.216 RESID 94 (D): N 125.761 125.761 121.752 4.009 RESID 94 (D): C 175.704 175.704 176.464 -0.760 RESID 94 (D): CA 53.743 53.743 54.626 -0.883 RESID 94 (D): CB 40.771 40.771 39.457 1.314 RESID 94 (D): H 8.550 8.550 8.286 0.264 RESID 95 (V): N 125.064 125.064 116.045 9.019 RESID 95 (V): C 176.465 176.465 176.930 -0.465 RESID 95 (V): CA 65.487 65.487 63.479 2.008 RESID 95 (V): CB 31.773 31.773 32.050 -0.277 RESID 95 (V): H 8.300 8.300 7.350 0.950 RESID 96 (E): N 120.880 120.880 122.909 -2.029 RESID 96 (E): C 177.523 177.523 177.903 -0.380 RESID 96 (E): CA 59.157 59.157 58.566 0.591 RESID 96 (E): CB 28.575 28.575 29.378 -0.803 RESID 96 (E): H 8.297 8.297 8.365 -0.068 RESID 97 (K): N 121.943 121.943 119.918 2.025 RESID 97 (K): C 179.434 179.434 178.420 1.014 RESID 97 (K): CA 59.186 59.186 58.008 1.178 RESID 97 (K): CB 32.036 32.036 32.636 -0.600 RESID 97 (K): H 7.979 7.979 8.165 -0.186 RESID 98 (W): N 121.420 121.420 121.397 0.023 RESID 98 (W): C 178.673 178.673 177.791 0.882 RESID 98 (W): CA 60.176 60.176 60.682 -0.506 RESID 98 (W): CB 29.340 29.340 29.362 -0.022 RESID 98 (W): H 8.202 8.202 8.462 -0.260 RESID 99 (K): N 118.236 118.236 118.793 -0.557 RESID 99 (K): C 177.374 177.374 178.573 -1.199 RESID 99 (K): CA 59.812 59.812 59.492 0.320 RESID 99 (K): CB 32.042 32.042 31.823 0.219 RESID 99 (K): H 8.346 8.346 8.319 0.027 RESID 100 (F): N 120.365 120.365 120.809 -0.444 RESID 100 (F): C 179.193 179.193 177.255 1.938 RESID 100 (F): CA 60.902 60.902 61.456 -0.554 RESID 100 (F): CB 38.875 38.875 39.452 -0.577 RESID 100 (F): H 7.916 7.916 7.780 0.136 RESID 101 (M): N 121.837 121.837 120.357 1.480 RESID 101 (M): C 178.172 178.172 178.229 -0.057 RESID 101 (M): CA 58.625 58.625 58.995 -0.370 RESID 101 (M): CB 32.081 32.081 32.714 -0.633 RESID 101 (M): H 8.393 8.393 8.257 0.136 RESID 102 (M): N 119.901 119.901 118.241 1.660 RESID 102 (M): C 178.655 178.655 177.659 0.996 RESID 102 (M): CA 57.867 57.867 59.015 -1.148 RESID 102 (M): CB 32.414 32.414 32.352 0.062 RESID 102 (M): H 8.174 8.174 8.212 -0.038 RESID 103 (K): N 120.555 120.555 119.843 0.712 RESID 103 (K): C 177.857 177.857 178.684 -0.827 RESID 103 (K): CA 58.592 58.592 59.302 -0.710 RESID 103 (K): CB 31.816 31.816 31.897 -0.081 RESID 103 (K): H 7.899 7.899 7.920 -0.021 RESID 104 (T): N 115.450 115.450 113.157 2.293 RESID 104 (T): C 179.267 179.267 176.704 2.563 RESID 104 (T): CA 64.914 64.914 65.780 -0.866 RESID 104 (T): CB 69.103 69.103 68.359 0.744 RESID 104 (T): H 7.895 7.895 8.025 -0.130 RESID 105 (A): N 124.862 124.862 122.866 1.996 RESID 105 (A): C 176.057 176.057 179.030 -2.973 RESID 105 (A): CA 54.106 54.106 54.392 -0.286 RESID 105 (A): CB 18.493 18.493 18.020 0.473 RESID 105 (A): H 7.896 7.896 7.850 0.046 RESID 106 (Q): N 117.285 117.285 118.908 -1.623 RESID 106 (Q): C 178.655 178.655 177.007 1.648 RESID 106 (Q): CA 56.913 56.913 57.294 -0.381 RESID 106 (Q): CB 29.148 29.148 30.285 -1.137 RESID 106 (Q): H 7.944 7.944 7.940 0.004 RESID 107 (G): N 107.494 107.494 106.087 1.407 RESID 107 (G): C 177.597 177.597 173.884 3.713 RESID 107 (G): CA 45.975 45.975 44.893 1.082 RESID 107 (G): H 7.852 7.852 7.966 -0.114 RESID 108 (G): N 109.642 109.642 108.769 0.873 RESID 108 (G): C 174.740 174.740 173.862 0.878 RESID 108 (G): CA 45.151 45.151 46.182 -1.031 RESID 108 (G): H 8.313 8.313 8.262 0.051 RESID 109 (G): N 108.058 108.058 105.429 2.629 RESID 109 (G): C 174.313 174.313 173.119 1.194 RESID 109 (G): CA 44.659 44.659 44.421 0.238 RESID 109 (G): H 8.059 8.059 7.883 0.176 RESID 110 (H): N 118.432 118.432 118.585 -0.153 RESID 110 (H): C 173.348 173.348 175.385 -2.037 RESID 110 (H): CA 55.590 55.590 56.147 -0.557 RESID 110 (H): CB 28.502 28.502 31.232 -2.730 RESID 110 (H): H 8.261 8.261 8.191 0.070 RESID 111 (R): N 122.052 122.052 118.379 3.673 RESID 111 (R): C 174.908 174.908 174.940 -0.032 RESID 111 (R): CA 55.233 55.233 54.987 0.246 RESID 111 (R): CB 31.125 31.125 32.934 -1.809 RESID 111 (R): H 8.597 8.597 8.946 -0.349 RESID 112 (T): N 120.248 120.248 117.544 2.704 RESID 112 (T): C 176.447 176.447 174.491 1.956 RESID 112 (T): CA 63.723 63.723 62.875 0.848 RESID 112 (T): CB 68.984 68.984 69.454 -0.470 RESID 112 (T): H 8.577 8.577 8.379 0.198 RESID 113 (L): N 130.382 130.382 126.459 3.923 RESID 113 (L): C 174.294 174.294 175.315 -1.021 RESID 113 (L): CA 56.791 56.791 54.812 1.979 RESID 113 (L): CB 41.705 41.705 42.783 -1.078 RESID 113 (L): H 8.515 8.515 8.860 -0.345 RESID 114 (L): N 118.829 118.829 122.129 -3.300 RESID 114 (L): C 175.278 175.278 176.700 -1.422 RESID 114 (L): CA 51.667 51.667 52.543 -0.876 RESID 114 (L): CB 42.454 42.454 44.153 -1.699 RESID 114 (L): H 6.454 6.454 8.070 -1.616 RESID 115 (Y): N 119.059 119.059 121.129 -2.070 RESID 115 (Y): C 177.152 177.152 177.423 -0.271 RESID 115 (Y): CA 62.452 62.452 60.715 1.737 RESID 115 (Y): CB 38.058 38.058 38.069 -0.011 RESID 115 (Y): H 8.797 8.797 8.676 0.121 RESID 116 (G): N 115.795 115.795 113.164 2.631 RESID 116 (G): C 178.061 178.061 173.979 4.082 RESID 116 (G): CA 45.100 45.100 45.170 -0.070 RESID 116 (G): H 9.672 9.672 9.197 0.475 RESID 117 (H): N 122.193 122.193 121.571 0.622 RESID 117 (H): C 175.463 175.463 173.781 1.682 RESID 117 (H): CA 56.119 56.119 55.696 0.423 RESID 117 (H): CB 32.293 32.293 30.365 1.928 RESID 117 (H): H 8.113 8.113 7.777 0.336 RESID 118 (A): N 120.893 120.893 126.641 -5.748 RESID 118 (A): C 173.775 173.775 176.150 -2.375 RESID 118 (A): CA 50.378 50.378 51.391 -1.013 RESID 118 (A): CB 21.646 21.646 19.645 2.001 RESID 118 (A): H 9.458 9.458 8.871 0.587 RESID 120 (L): N 119.631 119.631 123.835 -4.204 RESID 120 (L): C 173.367 173.367 174.705 -1.338 RESID 120 (L): CA 56.217 56.217 52.891 3.326 RESID 120 (L): CB 39.519 39.519 44.027 -4.508 RESID 120 (L): H 8.746 8.746 8.255 0.491 RESID 121 (L): N 118.900 118.900 126.986 -8.086 RESID 121 (L): C 171.400 171.400 175.777 -4.377 RESID 121 (L): CA 52.852 52.852 53.749 -0.897 RESID 121 (L): CB 43.452 43.452 42.716 0.736 RESID 121 (L): H 8.590 8.590 8.571 0.019 RESID 122 (R): N 123.588 123.588 124.976 -1.388 RESID 122 (R): C 176.465 176.465 175.473 0.992 RESID 122 (R): CA 54.403 54.403 53.965 0.438 RESID 122 (R): CB 32.897 32.897 31.636 1.261 RESID 122 (R): H 9.077 9.077 8.799 0.278 RESID 123 (H): N 131.440 131.440 127.926 3.514 RESID 123 (H): C 175.704 175.704 175.739 -0.035 RESID 123 (H): CA 56.637 56.637 56.841 -0.204 RESID 123 (H): CB 31.261 31.261 30.017 1.244 RESID 123 (H): H 9.622 9.622 8.495 1.127 RESID 124 (S): N 127.024 127.024 124.922 2.102 RESID 124 (S): C 175.686 175.686 175.939 -0.253 RESID 124 (S): CA 62.010 62.010 61.915 0.095 RESID 124 (S): CB 62.912 62.912 63.009 -0.097 RESID 124 (S): H 7.840 7.840 7.849 -0.009 RESID 125 (Y): N 119.708 119.708 120.652 -0.944 RESID 125 (Y): C 180.696 180.696 176.560 4.136 RESID 125 (Y): CA 60.903 60.903 60.489 0.414 RESID 125 (Y): CB 38.744 38.744 38.587 0.157 RESID 125 (Y): H 8.746 8.746 7.682 1.064 RESID 126 (S): N 110.333 110.333 112.560 -2.227 RESID 126 (S): C 176.543 176.543 176.170 0.373 RESID 126 (S): CA 59.366 59.366 59.718 -0.352 RESID 126 (S): CB 65.282 65.282 64.492 0.790 RESID 126 (S): H 7.004 7.004 8.143 -1.139 RESID 127 (G): N 113.322 113.322 109.415 3.907 RESID 127 (G): C 176.428 176.428 174.294 2.134 RESID 127 (G): CA 46.064 46.064 45.465 0.599 RESID 127 (G): H 8.181 8.181 8.398 -0.217 RESID 128 (M): N 118.598 118.598 118.839 -0.241 RESID 128 (M): C 173.200 173.200 175.018 -1.818 RESID 128 (M): CA 55.429 55.429 56.631 -1.202 RESID 128 (M): CB 35.988 35.988 33.955 2.033 RESID 128 (M): H 7.551 7.551 7.518 0.033 RESID 129 (Y): N 116.715 116.715 114.448 2.267 RESID 129 (Y): C 172.884 172.884 175.831 -2.947 RESID 129 (Y): CA 58.658 58.658 57.165 1.493 RESID 129 (Y): CB 40.914 40.914 41.182 -0.268 RESID 129 (Y): H 8.923 8.923 8.522 0.401 RESID 130 (L): N 123.061 123.061 124.900 -1.839 RESID 130 (L): C 176.677 176.677 175.848 0.829 RESID 130 (L): CA 56.311 56.311 56.259 0.052 RESID 130 (L): CB 42.909 42.909 42.449 0.460 RESID 130 (L): H 8.236 8.236 8.993 -0.757 RESID 131 (C): N 126.618 126.618 125.236 1.382 RESID 131 (C): C 177.616 177.616 173.268 4.348 RESID 131 (C): CA 57.028 57.028 56.608 0.419 RESID 131 (C): CB 32.339 32.339 30.928 1.411 RESID 131 (C): H 9.516 9.516 9.306 0.210 RESID 132 (C): N 124.860 124.860 127.318 -2.458 RESID 132 (C): C 172.309 172.309 174.582 -2.273 RESID 132 (C): CA 59.436 59.436 58.046 1.390 RESID 132 (C): CB 27.383 27.383 25.954 1.429 RESID 132 (C): H 8.142 8.142 8.350 -0.208 RESID 133 (L): N 131.382 131.382 127.600 3.782 RESID 133 (L): C 174.035 174.035 177.338 -3.303 RESID 133 (L): CA 54.799 54.799 55.041 -0.242 RESID 133 (L): CB 41.109 41.109 42.346 -1.237 RESID 133 (L): H 9.008 9.008 8.341 0.667 RESID 134 (S): N 112.103 112.103 114.165 -2.062 RESID 134 (S): C 175.519 175.519 174.380 1.139 RESID 134 (S): CA 58.320 58.320 58.259 0.061 RESID 134 (S): CB 63.979 63.979 62.886 1.093 RESID 134 (S): H 8.229 8.229 8.445 -0.216 RESID 135 (T): N 111.693 111.693 112.487 -0.794 RESID 135 (T): C 174.535 174.535 175.252 -0.717 RESID 135 (T): CA 60.703 60.703 60.918 -0.215 RESID 135 (T): CB 70.624 70.624 70.402 0.222 RESID 135 (T): H 7.292 7.292 7.409 -0.117 RESID 136 (S): N 117.260 117.260 122.743 -5.483 RESID 136 (S): C 173.478 173.478 174.902 -1.424 RESID 136 (S): CA 57.537 57.537 60.249 -2.712 RESID 136 (S): CB 64.593 64.593 63.837 0.756 RESID 136 (S): H 8.544 8.544 9.054 -0.510 RESID 137 (R): N 124.804 124.804 119.838 4.966 RESID 137 (R): C 175.000 175.000 174.987 0.013 RESID 137 (R): CA 56.922 56.922 57.203 -0.281 RESID 137 (R): CB 30.733 30.733 28.213 2.520 RESID 137 (R): H 9.231 9.231 8.327 0.904 RESID 138 (S): N 126.225 126.225 117.395 8.830 RESID 138 (S): C 175.871 175.871 174.033 1.838 RESID 138 (S): CA 61.891 61.891 58.458 3.433 RESID 138 (S): CB 62.730 62.730 65.088 -2.358 RESID 138 (S): H 7.891 7.891 8.240 -0.349 RESID 140 (T): N 114.799 114.799 116.606 -1.807 RESID 140 (T): C 173.756 173.756 174.042 -0.286 RESID 140 (T): CA 62.895 62.895 62.432 0.463 RESID 140 (T): CB 69.332 69.332 69.636 -0.304 RESID 140 (T): H 8.168 8.168 7.987 0.181 RESID 141 (D): N 121.772 121.772 120.453 1.319 RESID 141 (D): C 174.795 174.795 174.908 -0.113 RESID 141 (D): CA 54.001 54.001 55.256 -1.255 RESID 141 (D): CB 40.914 40.914 39.829 1.085 RESID 141 (D): H 8.049 8.049 8.279 -0.230 RESID 142 (K): N 121.585 121.585 119.753 1.832 RESID 142 (K): C 176.274 176.274 176.059 0.215 RESID 142 (K): CA 57.106 57.106 57.071 0.035 RESID 142 (K): CB 31.369 31.369 33.138 -1.769 RESID 142 (K): H 8.376 8.376 7.822 0.554 RESID 143 (L): N 119.604 119.604 120.917 -1.313 RESID 143 (L): C 176.798 176.798 176.966 -0.168 RESID 143 (L): CA 55.261 55.261 57.903 -2.642 RESID 143 (L): CB 41.487 41.487 41.286 0.201 RESID 143 (L): H 8.262 8.262 8.390 -0.128 RESID 144 (A): N 123.881 123.881 116.182 7.699 RESID 144 (A): C 176.410 176.410 176.735 -0.325 RESID 144 (A): CA 51.335 51.335 50.536 0.799 RESID 144 (A): CB 20.924 20.924 20.779 0.145 RESID 144 (A): H 7.614 7.614 7.707 -0.093 RESID 145 (F): N 120.083 120.083 118.514 1.569 RESID 145 (F): C 176.948 176.948 175.316 1.632 RESID 145 (F): CA 55.872 55.872 56.746 -0.874 RESID 145 (F): CB 42.468 42.468 41.192 1.276 RESID 145 (F): H 8.647 8.647 8.576 0.071 RESID 146 (D): N 119.893 119.893 119.896 -0.003 RESID 146 (D): C 175.519 175.519 174.823 0.696 RESID 146 (D): CA 54.679 54.679 54.469 0.210 RESID 146 (D): CB 42.169 42.169 42.867 -0.698 RESID 146 (D): H 8.692 8.692 8.812 -0.120 RESID 147 (V): N 118.800 118.800 121.847 -3.047 RESID 147 (V): C 174.053 174.053 175.561 -1.508 RESID 147 (V): CA 60.671 60.671 61.416 -0.745 RESID 147 (V): CB 35.326 35.326 33.014 2.312 RESID 147 (V): H 8.224 8.224 8.584 -0.360 RESID 148 (G): N 113.226 113.226 114.721 -1.495 RESID 148 (G): C 175.141 175.141 172.249 2.892 RESID 148 (G): CA 45.384 45.384 43.768 1.616 RESID 148 (G): H 8.594 8.594 8.820 -0.226 RESID 149 (L): N 120.880 120.880 119.592 1.288 RESID 149 (L): C 170.973 170.973 175.915 -4.942 RESID 149 (L): CA 53.299 53.299 53.759 -0.460 RESID 149 (L): CB 43.938 43.938 45.468 -1.530 RESID 149 (L): H 8.303 8.303 8.041 0.262 RESID 150 (Q): N 118.978 118.978 120.537 -1.559 RESID 150 (Q): C 177.133 177.133 175.872 1.261 RESID 150 (Q): CA 54.723 54.723 54.935 -0.212 RESID 150 (Q): CB 32.690 32.690 32.652 0.038 RESID 150 (Q): H 9.115 9.115 8.820 0.295 RESID 151 (E): N 121.344 121.344 124.259 -2.915 RESID 151 (E): C 175.333 175.333 176.043 -0.710 RESID 151 (E): CA 59.140 59.140 58.489 0.651 RESID 151 (E): CB 30.735 30.735 29.916 0.819 RESID 151 (E): H 9.142 9.142 8.820 0.322 RESID 152 (D): N 117.494 117.494 118.840 -1.346 RESID 152 (D): C 176.391 176.391 176.215 0.176 RESID 152 (D): CA 54.139 54.139 54.470 -0.331 RESID 152 (D): CB 41.920 41.920 41.424 0.496 RESID 152 (D): H 8.023 8.023 8.029 -0.006 RESID 153 (T): N 111.969 111.969 108.762 3.207 RESID 153 (T): C 175.964 175.964 175.044 0.920 RESID 153 (T): CA 61.894 61.894 61.933 -0.039 RESID 153 (T): CB 68.903 68.903 69.553 -0.650 RESID 153 (T): H 7.985 7.985 8.049 -0.064 RESID 154 (T): N 113.978 113.978 114.117 -0.139 RESID 154 (T): C 175.000 175.000 175.180 -0.180 RESID 154 (T): CA 62.359 62.359 63.673 -1.314 RESID 154 (T): CB 69.210 69.210 68.406 0.804 RESID 154 (T): H 7.790 7.790 7.729 0.061 RESID 155 (G): N 108.411 108.411 114.488 -6.077 RESID 155 (G): C 174.702 174.702 172.295 2.407 RESID 155 (G): CA 44.737 44.737 44.880 -0.143 RESID 155 (G): H 7.639 7.639 7.956 -0.317 RESID 156 (E): N 118.666 118.666 120.438 -1.772 RESID 156 (E): C 173.571 173.571 177.771 -4.200 RESID 156 (E): CA 59.352 59.352 57.002 2.350 RESID 156 (E): CB 31.248 31.248 30.538 0.710 RESID 156 (E): H 8.606 8.606 8.707 -0.101 RESID 157 (A): N 118.664 118.664 123.878 -5.214 RESID 157 (A): C 177.727 177.727 178.243 -0.516 RESID 157 (A): CA 55.063 55.063 54.767 0.295 RESID 157 (A): CB 18.856 18.856 18.349 0.507 RESID 157 (A): H 8.159 8.159 8.506 -0.347 RESID 158 (C): N 114.681 114.681 115.165 -0.484 RESID 158 (C): C 179.972 179.972 173.368 6.604 RESID 158 (C): CA 57.585 57.585 57.716 -0.131 RESID 158 (C): CB 27.977 27.977 26.105 1.872 RESID 158 (C): H 7.973 7.973 8.306 -0.333 RESID 165 (A): N 122.416 122.416 128.270 -5.854 RESID 165 (A): C 176.743 176.743 177.686 -0.943 RESID 165 (A): CA 52.390 52.390 53.956 -1.565 RESID 165 (A): CB 20.486 20.486 19.280 1.206 RESID 165 (A): H 8.190 8.190 8.580 -0.390 RESID 166 (S): N 111.681 111.681 111.590 0.091 RESID 166 (S): C 176.876 176.876 174.134 2.742 RESID 166 (S): CA 56.863 56.863 57.122 -0.259 RESID 166 (S): CB 65.738 65.738 64.909 0.829 RESID 166 (S): H 7.690 7.690 7.745 -0.055 RESID 167 (K): N 121.655 121.655 120.144 1.511 RESID 167 (K): C 175.241 175.241 176.803 -1.562 RESID 167 (K): CA 55.297 55.297 57.308 -2.011 RESID 167 (K): CB 31.364 31.364 32.708 -1.344 RESID 167 (K): H 8.230 8.230 8.330 -0.100 RESID 168 (Q): N 117.832 117.832 117.572 0.260 RESID 168 (Q): C 176.836 176.836 175.977 0.859 RESID 168 (Q): CA 57.366 57.366 57.058 0.308 RESID 168 (Q): CB 28.979 28.979 28.587 0.392 RESID 168 (Q): H 8.134 8.134 8.183 -0.049 RESID 169 (R): N 117.052 117.052 119.061 -2.009 RESID 169 (R): C 175.946 175.946 175.416 0.530 RESID 169 (R): CA 52.885 52.885 54.852 -1.967 RESID 169 (R): CB 32.795 32.795 30.547 2.248 RESID 169 (R): H 7.209 7.209 7.880 -0.671 RESID 170 (S): N 114.335 114.335 114.606 -0.271 RESID 170 (S): C 174.387 174.387 173.535 0.852 RESID 170 (S): CA 56.976 56.976 56.631 0.345 RESID 170 (S): CB 66.348 66.348 66.647 -0.298 RESID 170 (S): H 8.279 8.279 8.426 -0.147 RESID 171 (E): N 121.428 121.428 121.513 -0.085 RESID 171 (E): C 173.293 173.293 177.231 -3.938 RESID 171 (E): CA 58.658 58.658 57.329 1.329 RESID 171 (E): CB 28.693 28.693 28.707 -0.014 RESID 171 (E): H 8.540 8.540 8.697 -0.157 RESID 172 (G): N 113.162 113.162 115.204 -2.042 RESID 172 (G): C 177.504 177.504 174.192 3.312 RESID 172 (G): CA 45.452 45.452 45.021 0.431 RESID 172 (G): H 8.676 8.676 9.019 -0.343 RESID 173 (E): N 119.545 119.545 121.173 -1.628 RESID 173 (E): C 173.311 173.311 176.144 -2.833 RESID 173 (E): CA 55.689 55.689 56.275 -0.586 RESID 173 (E): CB 31.204 31.204 30.907 0.297 RESID 173 (E): H 7.805 7.805 7.806 -0.001 RESID 174 (K): N 120.834 120.834 121.622 -0.788 RESID 174 (K): C 175.352 175.352 176.730 -1.378 RESID 174 (K): CA 57.207 57.207 56.942 0.265 RESID 174 (K): CB 34.185 34.185 32.736 1.449 RESID 174 (K): H 8.215 8.215 8.453 -0.238 RESID 175 (V): N 122.529 122.529 124.300 -1.771 RESID 175 (V): C 176.595 176.595 175.618 0.977 RESID 175 (V): CA 63.046 63.046 61.155 1.891 RESID 175 (V): CB 31.265 31.265 31.071 0.194 RESID 175 (V): H 7.914 7.914 8.589 -0.675 RESID 176 (R): N 127.622 127.622 127.864 -0.242 RESID 176 (R): C 175.742 175.742 176.835 -1.093 RESID 176 (R): CA 55.767 55.767 55.071 0.696 RESID 176 (R): CB 30.480 30.480 31.250 -0.770 RESID 176 (R): H 7.570 7.570 8.638 -1.068 RESID 177 (V): N 122.521 122.521 122.689 -0.168 RESID 177 (V): C 177.523 177.523 177.288 0.235 RESID 177 (V): CA 65.322 65.322 64.257 1.065 RESID 177 (V): CB 31.431 31.431 31.223 0.208 RESID 177 (V): H 8.276 8.276 8.075 0.201 RESID 179 (D): N 122.577 122.577 123.374 -0.797 RESID 179 (D): C 174.554 174.554 175.715 -1.161 RESID 179 (D): CA 54.687 54.687 54.686 0.001 RESID 179 (D): CB 40.417 40.417 41.173 -0.756 RESID 179 (D): H 7.848 7.848 7.924 -0.076 RESID 180 (D): N 121.916 121.916 123.937 -2.021 RESID 180 (D): C 174.610 174.610 175.726 -1.116 RESID 180 (D): CA 54.379 54.379 54.948 -0.569 RESID 180 (D): CB 42.178 42.178 41.020 1.157 RESID 180 (D): H 8.521 8.521 8.509 0.012 RESID 181 (L): N 121.499 121.499 123.605 -2.106 RESID 181 (L): C 175.166 175.166 176.686 -1.520 RESID 181 (L): CA 54.379 54.379 53.594 0.785 RESID 181 (L): CB 45.395 45.395 44.655 0.740 RESID 181 (L): H 9.782 9.782 9.062 0.720 RESID 185 (S): N 122.939 122.939 121.457 1.482 RESID 185 (S): C 175.871 175.871 175.274 0.597 RESID 185 (S): CA 57.514 57.514 57.722 -0.208 RESID 185 (S): CB 62.772 62.772 63.300 -0.528 RESID 185 (S): H 9.183 9.183 8.949 0.234 RESID 186 (V): N 131.799 131.799 128.741 3.058 RESID 186 (V): C 177.226 177.226 177.324 -0.098 RESID 186 (V): CA 65.883 65.883 64.948 0.935 RESID 186 (V): CB 31.190 31.190 31.376 -0.186 RESID 186 (V): H 8.285 8.285 8.281 0.004 RESID 187 (S): N 110.228 110.228 113.137 -2.909 RESID 187 (S): C 177.077 177.077 175.194 1.883 RESID 187 (S): CA 60.200 60.200 60.141 0.059 RESID 187 (S): CB 62.264 62.264 63.528 -1.264 RESID 187 (S): H 7.000 7.000 7.818 -0.818 RESID 188 (S): N 115.022 115.022 114.179 0.843 RESID 188 (S): C 176.632 176.632 173.200 3.432 RESID 188 (S): CA 58.889 58.889 58.105 0.784 RESID 188 (S): CB 66.818 66.818 64.600 2.219 RESID 188 (S): H 7.886 7.886 7.558 0.328 RESID 189 (E): N 118.477 118.477 118.250 0.227 RESID 189 (E): C 175.000 175.000 174.912 0.088 RESID 189 (E): CA 58.562 58.562 57.739 0.823 RESID 189 (E): CB 27.420 27.420 27.357 0.063 RESID 189 (E): H 7.929 7.929 8.218 -0.289 RESID 190 (R): N 116.828 116.828 116.924 -0.096 RESID 190 (R): C 173.868 173.868 176.050 -2.182 RESID 190 (R): CA 54.238 54.238 54.571 -0.333 RESID 190 (R): CB 32.141 32.141 33.074 -0.933 RESID 190 (R): H 6.723 6.723 7.271 -0.548 RESID 191 (Y): N 118.733 118.733 121.271 -2.538 RESID 191 (Y): C 174.368 174.368 177.335 -2.967 RESID 191 (Y): CA 57.405 57.405 58.651 -1.246 RESID 191 (Y): CB 39.444 39.444 39.455 -0.011 RESID 191 (Y): H 8.912 8.912 8.984 -0.072 RESID 192 (L): N 123.460 123.460 124.743 -1.283 RESID 192 (L): C 176.753 176.753 176.076 0.677 RESID 192 (L): CA 57.061 57.061 54.205 2.856 RESID 192 (L): CB 41.351 41.351 40.557 0.794 RESID 192 (L): H 8.836 8.836 8.873 -0.037 RESID 193 (H): N 134.195 134.195 125.184 9.011 RESID 193 (H): C 178.766 178.766 174.381 4.385 RESID 193 (H): CA 56.349 56.349 56.132 0.217 RESID 193 (H): CB 31.613 31.613 31.762 -0.149 RESID 193 (H): H 10.227 10.227 8.938 1.289 RESID 194 (L): N 128.500 128.500 127.398 1.102 RESID 194 (L): C 170.268 170.268 175.265 -4.997 RESID 194 (L): CA 54.139 54.139 53.683 0.456 RESID 194 (L): CB 44.036 44.036 43.714 0.322 RESID 194 (L): H 7.784 7.784 7.564 0.220 RESID 195 (S): N 122.195 122.195 122.491 -0.296 RESID 195 (S): C 174.740 174.740 173.453 1.287 RESID 195 (S): CA 56.814 56.814 57.134 -0.320 RESID 195 (S): CB 66.260 66.260 65.952 0.308 RESID 195 (S): H 9.042 9.042 9.013 0.029 RESID 196 (Y): N 124.809 124.809 125.884 -1.075 RESID 196 (Y): C 172.439 172.439 175.666 -3.227 RESID 196 (Y): CA 57.019 57.019 56.815 0.205 RESID 196 (Y): CB 39.817 39.817 38.331 1.486 RESID 196 (Y): H 8.657 8.657 8.867 -0.210 RESID 197 (G): N 114.111 114.111 115.069 -0.958 RESID 197 (G): C 176.113 176.113 174.307 1.806 RESID 197 (G): CA 45.492 45.492 44.058 1.434 RESID 197 (G): H 8.030 8.030 8.222 -0.192 RESID 200 (S): N 113.158 113.158 115.095 -1.937 RESID 200 (S): C 172.661 172.661 172.046 0.615 RESID 200 (S): CA 56.890 56.890 56.461 0.429 RESID 200 (S): CB 65.522 65.522 65.114 0.408 RESID 200 (S): H 6.893 6.893 7.258 -0.365 RESID 201 (W): N 122.521 122.521 119.784 2.737 RESID 201 (W): C 171.813 171.813 175.868 -4.055 RESID 201 (W): CA 56.990 56.990 56.080 0.910 RESID 201 (W): CB 31.501 31.501 31.899 -0.398 RESID 201 (W): H 8.243 8.243 8.218 0.025 RESID 202 (H): N 121.171 121.171 118.460 2.711 RESID 202 (H): C 173.805 173.805 173.628 0.177 RESID 202 (H): CA 55.169 55.169 54.644 0.525 RESID 202 (H): CB 32.254 32.254 34.544 -2.291 RESID 202 (H): H 9.383 9.383 9.405 -0.022 RESID 203 (V): N 119.943 119.943 120.398 -0.455 RESID 203 (V): C 172.439 172.439 174.204 -1.765 RESID 203 (V): CA 58.683 58.683 59.695 -1.012 RESID 203 (V): CB 33.957 33.957 34.381 -0.424 RESID 203 (V): H 8.649 8.649 8.865 -0.216 RESID 204 (D): N 127.907 127.907 126.330 1.577 RESID 204 (D): C 173.162 173.162 173.686 -0.524 RESID 204 (D): CA 53.545 53.545 52.989 0.556 RESID 204 (D): CB 42.169 42.169 44.315 -2.146 RESID 204 (D): H 9.822 9.822 8.987 0.835 RESID 205 (A): N 121.047 121.047 121.088 -0.041 RESID 205 (A): C 172.754 172.754 176.196 -3.442 RESID 205 (A): CA 50.147 50.147 50.557 -0.410 RESID 205 (A): CB 19.642 19.642 19.484 0.158 RESID 205 (A): H 9.176 9.176 8.431 0.745 RESID 206 (A): N 127.318 127.318 126.201 1.117 RESID 206 (A): C 176.465 176.465 175.907 0.558 RESID 206 (A): CA 50.609 50.609 50.390 0.219 RESID 206 (A): CB 23.819 23.819 21.787 2.032 RESID 206 (A): H 9.088 9.088 8.032 1.056 RESID 207 (F): N 117.878 117.878 117.082 0.796 RESID 207 (F): C 176.576 176.576 175.708 0.868 RESID 207 (F): CA 59.714 59.714 58.721 0.993 RESID 207 (F): CB 38.239 38.239 38.839 -0.600 RESID 207 (F): H 8.953 8.953 8.489 0.464 RESID 208 (Q): N 117.531 117.531 117.205 0.326 RESID 208 (Q): C 175.166 175.166 175.295 -0.129 RESID 208 (Q): CA 55.096 55.096 54.050 1.046 RESID 208 (Q): CB 30.437 30.437 30.873 -0.436 RESID 208 (Q): H 6.613 6.613 7.740 -1.127 RESID 209 (Q): N 117.318 117.318 122.281 -4.963 RESID 209 (Q): C 173.162 173.162 175.797 -2.635 RESID 209 (Q): CA 56.217 56.217 56.687 -0.470 RESID 209 (Q): CB 29.912 29.912 29.459 0.453 RESID 209 (Q): H 8.108 8.108 8.355 -0.247 RESID 210 (T): N 116.616 116.616 113.669 2.947 RESID 210 (T): C 176.150 176.150 172.659 3.491 RESID 210 (T): CA 62.848 62.848 61.515 1.333 RESID 210 (T): CB 73.244 73.244 70.218 3.026 RESID 210 (T): H 6.641 6.641 8.209 -1.568 RESID 211 (L): N 126.776 126.776 127.083 -0.307 RESID 211 (L): C 171.418 171.418 175.631 -4.213 RESID 211 (L): CA 55.012 55.012 54.694 0.318 RESID 211 (L): CB 41.627 41.627 42.503 -0.876 RESID 211 (L): H 8.418 8.418 8.428 -0.010 RESID 212 (W): N 124.678 124.678 123.999 0.679 RESID 212 (W): C 175.742 175.742 175.918 -0.176 RESID 212 (W): CA 56.052 56.052 55.385 0.667 RESID 212 (W): CB 31.169 31.169 32.178 -1.008 RESID 212 (W): H 9.462 9.462 9.167 0.295 RESID 213 (S): N 118.197 118.197 118.239 -0.042 RESID 213 (S): C 175.575 175.575 174.491 1.084 RESID 213 (S): CA 57.141 57.141 56.775 0.366 RESID 213 (S): CB 64.800 64.800 63.001 1.799 RESID 213 (S): H 9.642 9.642 9.217 0.425 RESID 214 (V): N 125.581 125.581 130.567 -4.986 RESID 214 (V): C 174.183 174.183 174.595 -0.412 RESID 214 (V): CA 61.398 61.398 61.849 -0.451 RESID 214 (V): CB 32.502 32.502 31.931 0.571 RESID 214 (V): H 8.433 8.433 8.170 0.263 RESID 215 (A): N 130.074 130.074 131.219 -1.145 RESID 215 (A): C 174.647 174.647 174.290 0.357 RESID 215 (A): CA 49.058 49.058 48.476 0.582 RESID 215 (A): CB 20.299 20.299 20.410 -0.111 RESID 215 (A): H 8.572 8.572 8.362 0.210 N HA C CA CB H RESID 14 (L): -0.984 ----- -0.312 0.113 1.972 -0.721 RESID 15 (R): -1.172 ----- -1.613 1.312 1.599 0.470 RESID 16 (T): -2.051 ----- 1.236 0.268 -0.044 0.279 RESID 17 (D): -4.440 ----- 0.548 0.845 -0.415 0.555 RESID 18 (D): 1.550 ----- 0.137 1.510 -0.608 0.534 RESID 19 (E): -1.164 ----- -1.184 -1.129 0.179 -0.284 RESID 20 (V): -3.402 ----- 3.081 -0.080 0.516 0.654 RESID 21 (V): 1.052 ----- -0.527 1.102 -0.274 -0.264 RESID 22 (L): 0.624 ----- -1.170 1.271 0.376 1.152 RESID 23 (Q): -2.257 ----- 0.179 -0.180 0.254 0.440 RESID 24 (C): 2.243 ----- 0.962 -1.573 -0.520 -0.018 RESID 25 (T): -3.519 ----- -1.277 -1.304 1.419 -0.113 RESID 26 (A): -1.218 ----- -2.356 0.614 1.585 -0.052 RESID 27 (T): -2.602 ----- -0.511 0.527 -0.949 -0.180 RESID 28 (I): 1.131 ----- -0.756 -0.984 -0.938 -0.486 RESID 29 (H): 1.026 ----- 1.037 -0.037 0.330 0.633 RESID 31 (E): 1.424 ----- 1.323 0.069 -1.507 0.339 RESID 32 (Q): -0.928 ----- 0.733 0.030 -1.466 -0.011 RESID 33 (Q): 2.810 ----- 2.251 -0.027 -0.925 -0.040 RESID 34 (K): 4.257 ----- -1.114 0.605 -3.381 0.334 RESID 35 (L): 3.891 ----- -0.370 0.654 -1.223 0.343 RESID 36 (C): -0.006 ----- 0.719 1.729 1.417 0.230 RESID 37 (L): 3.146 ----- -1.220 0.813 0.683 -0.140 RESID 38 (A): -1.184 ----- -0.600 1.129 1.959 0.250 RESID 39 (A): -2.916 ----- -0.042 -0.178 -0.578 -0.862 RESID 40 (E): 1.569 ----- 0.167 1.568 -0.548 -0.246 RESID 41 (G): 1.575 ----- 3.344 0.599 ----- -0.327 RESID 43 (G): 0.106 ----- 2.082 -0.525 ----- -0.212 RESID 44 (N): -4.843 ----- -1.403 1.526 0.121 -0.525 RESID 45 (R): 3.721 ----- -0.404 -1.069 4.102 0.266 RESID 46 (L): 5.869 ----- -0.622 0.146 -0.261 1.191 RESID 47 (C): -1.141 ----- 1.682 -2.888 4.374 0.530 RESID 48 (F): -4.336 ----- -2.665 1.627 3.078 0.179 RESID 49 (L): 3.242 ----- 0.041 -0.490 -2.764 0.277 RESID 50 (E): 0.377 ----- 2.357 2.177 -2.953 0.284 RESID 51 (S): -0.934 ----- 1.829 -0.115 -0.148 -0.332 RESID 52 (T): -0.795 ----- -0.622 1.698 -1.005 -0.240 RESID 65 (C): -2.060 ----- 2.735 0.505 3.890 -0.010 RESID 66 (T): -4.296 ----- 6.903 0.372 -0.079 -0.360 RESID 67 (F): 0.647 ----- 0.302 -0.468 -0.955 0.230 RESID 68 (V): 2.409 ----- -1.860 0.385 0.017 1.351 RESID 69 (L): -1.510 ----- -0.801 -1.426 0.303 -0.570 RESID 70 (E): 7.706 ----- -2.084 0.530 1.353 0.313 RESID 71 (Q): -6.410 ----- 1.173 -0.461 0.288 -0.309 RESID 72 (S): -1.723 ----- 0.777 -0.351 0.959 -0.426 RESID 73 (L): 2.570 ----- -2.007 0.004 1.066 0.566 RESID 74 (S): 0.409 ----- 1.603 -0.471 0.139 0.025 RESID 75 (V): -4.465 ----- -2.684 0.084 -0.486 0.163 RESID 76 (R): -1.357 ----- 0.015 -0.913 -0.513 0.452 RESID 77 (A): 2.784 ----- -1.232 0.248 0.336 -0.331 RESID 78 (L): 0.900 ----- 2.254 0.618 -0.750 0.032 RESID 79 (Q): -0.449 ----- -0.576 -0.006 -1.074 0.144 RESID 80 (E): -0.446 ----- 1.061 0.571 0.025 -0.048 RESID 81 (M): 1.946 ----- -0.218 0.202 -0.242 -0.142 RESID 82 (L): 1.445 ----- 0.460 0.541 -0.784 0.590 RESID 83 (A): -0.611 ----- 0.206 -0.759 -0.038 -0.381 RESID 84 (N): 2.857 ----- 2.736 -0.888 0.807 -0.224 RESID 85 (T): 2.250 ----- 0.371 0.264 0.514 0.306 RESID 86 (V): 0.712 ----- -2.045 -1.625 0.498 0.514 RESID 87 (E): 5.836 ----- 0.568 1.546 -1.010 0.735 RESID 88 (K): 3.425 ----- 0.756 -0.362 0.568 -0.071 RESID 89 (S): 0.827 ----- 3.139 0.777 -0.019 -0.007 RESID 90 (E): 2.540 ----- -1.523 2.090 -2.230 0.602 RESID 91 (G): 3.273 ----- 3.228 0.681 ----- -0.119 RESID 92 (Q): 2.950 ----- -1.096 -1.372 1.123 0.321 RESID 93 (V): 5.713 ----- -0.166 -1.615 0.908 0.216 RESID 94 (D): 4.009 ----- -0.760 -0.883 1.314 0.264 RESID 95 (V): 9.019 ----- -0.465 2.008 -0.277 0.950 RESID 96 (E): -2.029 ----- -0.380 0.591 -0.803 -0.068 RESID 97 (K): 2.025 ----- 1.014 1.178 -0.600 -0.186 RESID 98 (W): 0.023 ----- 0.882 -0.506 -0.022 -0.260 RESID 99 (K): -0.557 ----- -1.199 0.320 0.219 0.027 RESID 100 (F): -0.444 ----- 1.938 -0.554 -0.577 0.136 RESID 101 (M): 1.480 ----- -0.057 -0.370 -0.633 0.136 RESID 102 (M): 1.660 ----- 0.996 -1.148 0.062 -0.038 RESID 103 (K): 0.712 ----- -0.827 -0.710 -0.081 -0.021 RESID 104 (T): 2.293 ----- 2.563 -0.866 0.744 -0.130 RESID 105 (A): 1.996 ----- -2.973 -0.286 0.473 0.046 RESID 106 (Q): -1.623 ----- 1.648 -0.381 -1.137 0.004 RESID 107 (G): 1.407 ----- 3.713 1.082 ----- -0.114 RESID 108 (G): 0.873 ----- 0.878 -1.031 ----- 0.051 RESID 109 (G): 2.629 ----- 1.194 0.238 ----- 0.176 RESID 110 (H): -0.153 ----- -2.037 -0.557 -2.730 0.070 RESID 111 (R): 3.673 ----- -0.032 0.246 -1.809 -0.349 RESID 112 (T): 2.704 ----- 1.956 0.848 -0.470 0.198 RESID 113 (L): 3.923 ----- -1.021 1.979 -1.078 -0.345 RESID 114 (L): -3.300 ----- -1.422 -0.876 -1.699 -1.616 RESID 115 (Y): -2.070 ----- -0.271 1.737 -0.011 0.121 RESID 116 (G): 2.631 ----- 4.082 -0.070 ----- 0.475 RESID 117 (H): 0.622 ----- 1.682 0.423 1.928 0.336 RESID 118 (A): -5.748 ----- -2.375 -1.013 2.001 0.587 RESID 120 (L): -4.204 ----- -1.338 3.326 -4.508 0.491 RESID 121 (L): -8.086 ----- -4.377 -0.897 0.736 0.019 RESID 122 (R): -1.388 ----- 0.992 0.438 1.261 0.278 RESID 123 (H): 3.514 ----- -0.035 -0.204 1.244 1.127 RESID 124 (S): 2.102 ----- -0.253 0.095 -0.097 -0.009 RESID 125 (Y): -0.944 ----- 4.136 0.414 0.157 1.064 RESID 126 (S): -2.227 ----- 0.373 -0.352 0.790 -1.139 RESID 127 (G): 3.907 ----- 2.134 0.599 ----- -0.217 RESID 128 (M): -0.241 ----- -1.818 -1.202 2.033 0.033 RESID 129 (Y): 2.267 ----- -2.947 1.493 -0.268 0.401 RESID 130 (L): -1.839 ----- 0.829 0.052 0.460 -0.757 RESID 131 (C): 1.382 ----- 4.348 0.419 1.411 0.210 RESID 132 (C): -2.458 ----- -2.273 1.390 1.429 -0.208 RESID 133 (L): 3.782 ----- -3.303 -0.242 -1.237 0.667 RESID 134 (S): -2.062 ----- 1.139 0.061 1.093 -0.216 RESID 135 (T): -0.794 ----- -0.717 -0.215 0.222 -0.117 RESID 136 (S): -5.483 ----- -1.424 -2.712 0.756 -0.510 RESID 137 (R): 4.966 ----- 0.013 -0.281 2.520 0.904 RESID 138 (S): 8.830 ----- 1.838 3.433 -2.358 -0.349 RESID 140 (T): -1.807 ----- -0.286 0.463 -0.304 0.181 RESID 141 (D): 1.319 ----- -0.113 -1.255 1.085 -0.230 RESID 142 (K): 1.832 ----- 0.215 0.035 -1.769 0.554 RESID 143 (L): -1.313 ----- -0.168 -2.642 0.201 -0.128 RESID 144 (A): 7.699 ----- -0.325 0.799 0.145 -0.093 RESID 145 (F): 1.569 ----- 1.632 -0.874 1.276 0.071 RESID 146 (D): -0.003 ----- 0.696 0.210 -0.698 -0.120 RESID 147 (V): -3.047 ----- -1.508 -0.745 2.312 -0.360 RESID 148 (G): -1.495 ----- 2.892 1.616 ----- -0.226 RESID 149 (L): 1.288 ----- -4.942 -0.460 -1.530 0.262 RESID 150 (Q): -1.559 ----- 1.261 -0.212 0.038 0.295 RESID 151 (E): -2.915 ----- -0.710 0.651 0.819 0.322 RESID 152 (D): -1.346 ----- 0.176 -0.331 0.496 -0.006 RESID 153 (T): 3.207 ----- 0.920 -0.039 -0.650 -0.064 RESID 154 (T): -0.139 ----- -0.180 -1.314 0.804 0.061 RESID 155 (G): -6.077 ----- 2.407 -0.143 ----- -0.317 RESID 156 (E): -1.772 ----- -4.200 2.350 0.710 -0.101 RESID 157 (A): -5.214 ----- -0.516 0.295 0.507 -0.347 RESID 158 (C): -0.484 ----- 6.604 -0.131 1.872 -0.333 RESID 165 (A): -5.854 ----- -0.943 -1.565 1.206 -0.390 RESID 166 (S): 0.091 ----- 2.742 -0.259 0.829 -0.055 RESID 167 (K): 1.511 ----- -1.562 -2.011 -1.344 -0.100 RESID 168 (Q): 0.260 ----- 0.859 0.308 0.392 -0.049 RESID 169 (R): -2.009 ----- 0.530 -1.967 2.248 -0.671 RESID 170 (S): -0.271 ----- 0.852 0.345 -0.298 -0.147 RESID 171 (E): -0.085 ----- -3.938 1.329 -0.014 -0.157 RESID 172 (G): -2.042 ----- 3.312 0.431 ----- -0.343 RESID 173 (E): -1.628 ----- -2.833 -0.586 0.297 -0.001 RESID 174 (K): -0.788 ----- -1.378 0.265 1.449 -0.238 RESID 175 (V): -1.771 ----- 0.977 1.891 0.194 -0.675 RESID 176 (R): -0.242 ----- -1.093 0.696 -0.770 -1.068 RESID 177 (V): -0.168 ----- 0.235 1.065 0.208 0.201 RESID 179 (D): -0.797 ----- -1.161 0.001 -0.756 -0.076 RESID 180 (D): -2.021 ----- -1.116 -0.569 1.157 0.012 RESID 181 (L): -2.106 ----- -1.520 0.785 0.740 0.720 RESID 185 (S): 1.482 ----- 0.597 -0.208 -0.528 0.234 RESID 186 (V): 3.058 ----- -0.098 0.935 -0.186 0.004 RESID 187 (S): -2.909 ----- 1.883 0.059 -1.264 -0.818 RESID 188 (S): 0.843 ----- 3.432 0.784 2.219 0.328 RESID 189 (E): 0.227 ----- 0.088 0.823 0.063 -0.289 RESID 190 (R): -0.096 ----- -2.182 -0.333 -0.933 -0.548 RESID 191 (Y): -2.538 ----- -2.967 -1.246 -0.011 -0.072 RESID 192 (L): -1.283 ----- 0.677 2.856 0.794 -0.037 RESID 193 (H): 9.011 ----- 4.385 0.217 -0.149 1.289 RESID 194 (L): 1.102 ----- -4.997 0.456 0.322 0.220 RESID 195 (S): -0.296 ----- 1.287 -0.320 0.308 0.029 RESID 196 (Y): -1.075 ----- -3.227 0.205 1.486 -0.210 RESID 197 (G): -0.958 ----- 1.806 1.434 ----- -0.192 RESID 200 (S): -1.937 ----- 0.615 0.429 0.408 -0.365 RESID 201 (W): 2.737 ----- -4.055 0.910 -0.398 0.025 RESID 202 (H): 2.711 ----- 0.177 0.525 -2.291 -0.022 RESID 203 (V): -0.455 ----- -1.765 -1.012 -0.424 -0.216 RESID 204 (D): 1.577 ----- -0.524 0.556 -2.146 0.835 RESID 205 (A): -0.041 ----- -3.442 -0.410 0.158 0.745 RESID 206 (A): 1.117 ----- 0.558 0.219 2.032 1.056 RESID 207 (F): 0.796 ----- 0.868 0.993 -0.600 0.464 RESID 208 (Q): 0.326 ----- -0.129 1.046 -0.436 -1.127 RESID 209 (Q): -4.963 ----- -2.635 -0.470 0.453 -0.247 RESID 210 (T): 2.947 ----- 3.491 1.333 3.026 -1.568 RESID 211 (L): -0.307 ----- -4.213 0.318 -0.876 -0.010 RESID 212 (W): 0.679 ----- -0.176 0.667 -1.008 0.295 RESID 213 (S): -0.042 ----- 1.084 0.366 1.799 0.425 RESID 214 (V): -4.986 ----- -0.412 -0.451 0.571 0.263 RESID 215 (A): -1.145 ----- 0.357 0.582 -0.111 0.210 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 175 Average Difference: -0.187 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.008 ppm Count: 175 Average Difference: -0.058 +/- 2.013 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 175 Average Difference: -0.157 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 163 Average Difference: -0.131 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 175 Average Difference: -0.037 +/- 0.472 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.190 0.811 RESID 13 (F): C 174.608 174.608 175.764 -1.156 RESID 13 (F): CA 56.445 56.445 55.992 0.453 RESID 13 (F): CB 41.650 41.650 42.017 -0.367 RESID 13 (F): H 8.209 8.209 8.217 -0.008 RESID 14 (L): N 122.475 122.475 123.717 -1.242 RESID 14 (L): C 175.630 175.630 176.010 -0.380 RESID 14 (L): CA 55.024 55.024 54.935 0.089 RESID 14 (L): CB 43.987 43.987 42.017 1.970 RESID 14 (L): H 8.264 8.264 8.999 -0.735 RESID 15 (R): N 121.510 121.510 122.843 -1.333 RESID 15 (R): C 175.630 175.630 177.178 -1.548 RESID 15 (R): CA 54.007 54.007 52.688 1.319 RESID 15 (R): CB 34.536 34.536 32.702 1.834 RESID 15 (R): H 8.653 8.653 8.240 0.413 RESID 16 (T): N 110.840 110.840 113.683 -2.843 RESID 16 (T): C 175.946 175.946 174.995 0.951 RESID 16 (T): CA 62.950 62.950 63.100 -0.150 RESID 16 (T): CB 69.276 69.276 69.101 0.175 RESID 16 (T): H 8.815 8.815 8.422 0.393 RESID 17 (D): N 114.036 114.036 118.640 -4.604 RESID 17 (D): C 175.686 175.686 174.982 0.704 RESID 17 (D): CA 57.735 57.735 56.880 0.855 RESID 17 (D): CB 39.928 39.928 40.266 -0.338 RESID 17 (D): H 9.241 9.241 8.737 0.504 RESID 18 (D): N 122.062 122.062 120.524 1.538 RESID 18 (D): C 175.946 175.946 175.811 0.135 RESID 18 (D): CA 56.214 56.214 54.547 1.667 RESID 18 (D): CB 40.985 40.985 41.632 -0.647 RESID 18 (D): H 8.035 8.035 7.500 0.535 RESID 19 (E): N 122.006 122.006 123.713 -1.707 RESID 19 (E): C 175.055 175.055 175.981 -0.926 RESID 19 (E): CA 55.262 55.262 56.300 -1.038 RESID 19 (E): CB 30.712 30.712 30.402 0.310 RESID 19 (E): H 8.274 8.274 8.603 -0.329 RESID 20 (V): N 118.214 118.214 121.669 -3.455 RESID 20 (V): C 176.855 176.855 173.701 3.154 RESID 20 (V): CA 59.054 59.054 58.865 0.189 RESID 20 (V): CB 36.780 36.780 36.271 0.509 RESID 20 (V): H 9.779 9.779 9.156 0.623 RESID 21 (V): N 115.443 115.443 115.128 0.315 RESID 21 (V): C 173.830 173.830 173.959 -0.129 RESID 21 (V): CA 60.308 60.308 59.279 1.028 RESID 21 (V): CB 34.625 34.625 34.991 -0.366 RESID 21 (V): H 8.167 8.167 8.510 -0.343 RESID 22 (L): N 128.072 128.072 127.175 0.897 RESID 22 (L): C 174.858 174.858 175.898 -1.040 RESID 22 (L): CA 55.656 55.656 54.165 1.491 RESID 22 (L): CB 42.545 42.545 42.203 0.342 RESID 22 (L): H 10.103 10.103 8.884 1.219 RESID 23 (Q): N 120.609 120.609 123.015 -2.406 RESID 23 (Q): C 175.500 175.500 174.747 0.753 RESID 23 (Q): CA 53.710 53.710 54.515 -0.805 RESID 23 (Q): CB 33.697 33.697 33.411 0.286 RESID 23 (Q): H 9.119 9.119 8.745 0.374 RESID 24 (C): N 118.659 118.659 120.853 -2.194 RESID 24 (C): C 174.443 174.443 173.174 1.269 RESID 24 (C): CA 55.261 55.261 55.783 -0.522 RESID 24 (C): CB 30.302 30.302 30.372 -0.070 RESID 24 (C): H 8.993 8.993 9.157 -0.164 RESID 25 (T): N 116.266 116.266 122.487 -6.221 RESID 25 (T): C 172.457 172.457 173.360 -0.903 RESID 25 (T): CA 61.858 61.858 62.584 -0.725 RESID 25 (T): CB 70.271 70.271 69.360 0.911 RESID 25 (T): H 8.480 8.480 8.575 -0.095 RESID 26 (A): N 129.739 129.739 130.853 -1.114 RESID 26 (A): C 172.717 172.717 175.184 -2.467 RESID 26 (A): CA 50.642 50.642 50.171 0.471 RESID 26 (A): CB 21.315 21.315 20.141 1.174 RESID 26 (A): H 8.590 8.590 8.702 -0.112 RESID 27 (T): N 116.574 116.574 118.867 -2.293 RESID 27 (T): C 173.181 173.181 173.677 -0.496 RESID 27 (T): CA 61.919 61.919 61.376 0.543 RESID 27 (T): CB 69.696 69.696 70.779 -1.083 RESID 27 (T): H 8.110 8.110 8.253 -0.143 RESID 28 (I): N 126.342 126.342 125.054 1.288 RESID 28 (I): C 173.793 173.793 174.573 -0.780 RESID 28 (I): CA 60.407 60.407 61.464 -1.057 RESID 28 (I): CB 39.536 39.536 40.424 -0.888 RESID 28 (I): H 8.483 8.483 8.987 -0.504 RESID 29 (H): N 126.364 126.364 123.930 2.434 RESID 29 (H): C 175.259 175.259 174.269 0.990 RESID 29 (H): CA 57.174 57.174 57.098 0.076 RESID 29 (H): CB 28.029 28.029 27.751 0.278 RESID 29 (H): H 9.110 9.110 8.560 0.550 RESID 31 (E): N 120.962 120.962 118.831 2.131 RESID 31 (E): C 175.575 175.575 174.315 1.260 RESID 31 (E): CA 55.394 55.394 55.092 0.302 RESID 31 (E): CB 31.576 31.576 33.086 -1.510 RESID 31 (E): H 8.047 8.047 7.714 0.333 RESID 32 (Q): N 123.171 123.171 123.746 -0.575 RESID 32 (Q): C 175.185 175.185 174.439 0.746 RESID 32 (Q): CA 54.496 54.496 54.366 0.130 RESID 32 (Q): CB 30.054 30.054 31.731 -1.677 RESID 32 (Q): H 8.646 8.646 8.645 0.001 RESID 33 (Q): N 123.530 123.530 119.266 4.264 RESID 33 (Q): C 175.667 175.667 173.480 2.187 RESID 33 (Q): CA 54.616 54.616 55.091 -0.475 RESID 33 (Q): CB 31.748 31.748 32.239 -0.491 RESID 33 (Q): H 8.839 8.839 8.713 0.126 RESID 34 (K): N 124.601 124.601 120.462 4.139 RESID 34 (K): C 173.812 173.812 174.933 -1.121 RESID 34 (K): CA 55.755 55.755 55.212 0.543 RESID 34 (K): CB 32.712 32.712 36.045 -3.333 RESID 34 (K): H 8.589 8.589 8.424 0.165 RESID 35 (L): N 126.071 126.071 122.710 3.361 RESID 35 (L): C 175.445 175.445 175.443 0.002 RESID 35 (L): CA 53.347 53.347 53.029 0.318 RESID 35 (L): CB 44.943 44.943 46.110 -1.167 RESID 35 (L): H 8.794 8.794 8.496 0.298 RESID 36 (C): N 118.373 118.373 122.108 -3.735 RESID 36 (C): C 176.057 176.057 174.519 1.538 RESID 36 (C): CA 57.174 57.174 56.652 0.522 RESID 36 (C): CB 30.306 30.306 29.654 0.652 RESID 36 (C): H 9.042 9.042 8.819 0.223 RESID 37 (L): N 129.256 129.256 129.416 -0.160 RESID 37 (L): C 174.090 174.090 174.988 -0.898 RESID 37 (L): CA 56.349 56.349 55.587 0.762 RESID 37 (L): CB 42.689 42.689 42.292 0.397 RESID 37 (L): H 8.811 8.811 8.886 -0.075 RESID 38 (A): N 127.229 127.229 128.417 -1.188 RESID 38 (A): C 174.517 174.517 175.141 -0.624 RESID 38 (A): CA 50.609 50.609 49.434 1.175 RESID 38 (A): CB 24.141 24.141 22.365 1.776 RESID 38 (A): H 8.879 8.879 8.627 0.252 RESID 39 (A): N 117.076 117.076 119.987 -2.911 RESID 39 (A): C 174.665 174.665 174.702 -0.037 RESID 39 (A): CA 51.500 51.500 51.694 -0.194 RESID 39 (A): CB 20.996 20.996 21.482 -0.486 RESID 39 (A): H 6.837 6.837 7.706 -0.869 RESID 40 (E): N 119.966 119.966 117.932 2.034 RESID 40 (E): C 176.205 176.205 175.971 0.234 RESID 40 (E): CA 55.950 55.950 54.628 1.322 RESID 40 (E): CB 31.836 31.836 32.709 -0.873 RESID 40 (E): H 8.413 8.413 8.721 -0.308 RESID 41 (G): N 108.646 108.646 107.445 1.201 RESID 41 (G): C 176.892 176.892 173.533 3.359 RESID 41 (G): CA 45.628 45.628 44.709 0.919 RESID 41 (G): H 8.463 8.463 8.850 -0.387 RESID 43 (G): N 109.557 109.557 112.942 -3.385 RESID 43 (G): C 176.465 176.465 174.203 2.262 RESID 43 (G): CA 45.397 45.397 45.430 -0.033 RESID 43 (G): H 8.510 8.510 7.759 0.751 RESID 44 (N): N 116.850 116.850 122.572 -5.722 RESID 44 (N): C 173.830 173.830 175.359 -1.529 RESID 44 (N): CA 54.184 54.184 52.619 1.565 RESID 44 (N): CB 38.252 38.252 38.297 -0.045 RESID 44 (N): H 8.028 8.028 8.675 -0.647 RESID 45 (R): N 118.226 118.226 115.940 2.286 RESID 45 (R): C 174.072 174.072 174.226 -0.154 RESID 45 (R): CA 56.077 56.077 57.260 -1.183 RESID 45 (R): CB 31.231 31.231 27.497 3.735 RESID 45 (R): H 7.759 7.759 7.529 0.230 RESID 46 (L): N 124.643 124.643 118.984 5.659 RESID 46 (L): C 176.447 176.447 177.021 -0.574 RESID 46 (L): CA 54.667 54.667 54.175 0.492 RESID 46 (L): CB 42.605 42.605 43.055 -0.450 RESID 46 (L): H 8.695 8.695 7.682 1.013 RESID 47 (C): N 119.241 119.241 120.491 -1.250 RESID 47 (C): C 176.651 176.651 175.043 1.608 RESID 47 (C): CA 55.885 55.885 59.010 -3.125 RESID 47 (C): CB 31.112 31.112 26.900 4.212 RESID 47 (C): H 9.007 9.007 8.582 0.425 RESID 48 (F): N 114.081 114.081 118.480 -4.399 RESID 48 (F): C 170.342 170.342 173.037 -2.695 RESID 48 (F): CA 57.405 57.405 55.848 1.557 RESID 48 (F): CB 43.263 43.263 40.141 3.122 RESID 48 (F): H 8.647 8.647 8.519 0.128 RESID 49 (L): N 122.287 122.287 119.264 3.023 RESID 49 (L): C 176.236 176.236 176.150 0.086 RESID 49 (L): CA 53.285 53.285 53.825 -0.540 RESID 49 (L): CB 42.907 42.907 45.514 -2.607 RESID 49 (L): H 9.108 9.108 8.831 0.277 RESID 50 (E): N 123.206 123.206 122.915 0.291 RESID 50 (E): C 177.671 177.671 175.517 2.154 RESID 50 (E): CA 57.084 57.084 54.795 2.289 RESID 50 (E): CB 30.123 30.123 33.139 -3.016 RESID 50 (E): H 8.834 8.834 8.788 0.046 RESID 51 (S): N 118.500 118.500 120.593 -2.093 RESID 51 (S): C 176.706 176.706 175.214 1.492 RESID 51 (S): CA 58.560 58.560 57.674 0.886 RESID 51 (S): CB 63.979 63.979 64.166 -0.187 RESID 51 (S): H 8.461 8.461 8.745 -0.284 RESID 52 (T): N 116.205 116.205 115.405 0.800 RESID 52 (T): C 174.808 174.808 175.255 -0.447 RESID 52 (T): CA 61.891 61.891 60.440 1.451 RESID 52 (T): CB 70.076 70.076 70.852 -0.776 RESID 52 (T): H 8.199 8.199 8.237 -0.038 RESID 65 (C): N 117.553 117.553 119.777 -2.224 RESID 65 (C): C 176.948 176.948 174.413 2.535 RESID 65 (C): CA 57.900 57.900 56.317 1.583 RESID 65 (C): CB 30.290 30.290 27.335 2.955 RESID 65 (C): H 7.539 7.539 7.671 -0.132 RESID 66 (T): N 113.614 113.614 119.105 -5.491 RESID 66 (T): C 180.325 180.325 173.427 6.898 RESID 66 (T): CA 63.399 63.399 64.047 -0.648 RESID 66 (T): CB 69.281 69.281 68.932 0.349 RESID 66 (T): H 6.851 6.851 7.293 -0.442 RESID 67 (F): N 126.248 126.248 125.081 1.167 RESID 67 (F): C 174.424 174.424 174.096 0.328 RESID 67 (F): CA 56.184 56.184 56.899 -0.715 RESID 67 (F): CB 43.291 43.291 44.192 -0.901 RESID 67 (F): H 9.603 9.603 9.274 0.329 RESID 68 (V): N 121.310 121.310 118.948 2.362 RESID 68 (V): C 173.719 173.719 175.526 -1.807 RESID 68 (V): CA 60.935 60.935 61.098 -0.163 RESID 68 (V): CB 34.522 34.522 34.254 0.268 RESID 68 (V): H 9.968 9.968 8.609 1.359 RESID 69 (L): N 127.011 127.011 128.755 -1.744 RESID 69 (L): C 177.152 177.152 177.825 -0.673 RESID 69 (L): CA 53.083 53.083 54.511 -1.428 RESID 69 (L): CB 39.652 39.652 39.299 0.353 RESID 69 (L): H 8.135 8.135 8.686 -0.551 RESID 70 (E): N 129.683 129.683 121.811 7.872 RESID 70 (E): C 174.869 174.869 176.952 -2.083 RESID 70 (E): CA 59.747 59.747 59.226 0.521 RESID 70 (E): CB 31.291 31.291 29.934 1.357 RESID 70 (E): H 8.654 8.654 8.282 0.372 RESID 71 (Q): N 110.287 110.287 116.918 -6.631 RESID 71 (Q): C 176.094 176.094 175.011 1.083 RESID 71 (Q): CA 54.030 54.030 54.570 -0.540 RESID 71 (Q): CB 33.112 33.112 32.633 0.479 RESID 71 (Q): H 7.318 7.318 7.601 -0.283 RESID 72 (S): N 116.205 116.205 116.867 -0.662 RESID 72 (S): C 174.035 174.035 173.635 0.400 RESID 72 (S): CA 58.132 58.132 58.533 -0.401 RESID 72 (S): CB 64.295 64.295 63.313 0.982 RESID 72 (S): H 8.380 8.380 8.788 -0.408 RESID 73 (L): N 127.858 127.858 126.327 1.531 RESID 73 (L): C 173.701 173.701 175.637 -1.936 RESID 73 (L): CA 53.347 53.347 53.482 -0.135 RESID 73 (L): CB 45.926 45.926 45.486 0.440 RESID 73 (L): H 9.532 9.532 8.856 0.676 RESID 74 (S): N 115.724 115.724 114.265 1.459 RESID 74 (S): C 177.541 177.541 176.001 1.540 RESID 74 (S): CA 57.905 57.905 57.332 0.573 RESID 74 (S): CB 63.901 63.901 63.563 0.338 RESID 74 (S): H 8.240 8.240 8.122 0.118 RESID 75 (V): N 122.994 122.994 127.339 -4.345 RESID 75 (V): C 174.610 174.610 177.285 -2.675 RESID 75 (V): CA 67.104 67.104 67.170 -0.066 RESID 75 (V): CB 30.953 30.953 31.521 -0.568 RESID 75 (V): H 9.056 9.056 8.909 0.147 RESID 76 (R): N 119.193 119.193 120.401 -1.208 RESID 76 (R): C 178.228 178.228 178.175 0.053 RESID 76 (R): CA 59.087 59.087 59.816 -0.729 RESID 76 (R): CB 29.280 29.280 29.726 -0.446 RESID 76 (R): H 8.137 8.137 7.646 0.491 RESID 77 (A): N 122.977 122.977 120.522 2.455 RESID 77 (A): C 178.506 178.506 179.740 -1.234 RESID 77 (A): CA 54.926 54.926 54.724 0.202 RESID 77 (A): CB 18.231 18.231 18.183 0.048 RESID 77 (A): H 7.699 7.699 7.990 -0.291 RESID 78 (L): N 121.115 121.115 120.035 1.080 RESID 78 (L): C 180.640 180.640 178.388 2.252 RESID 78 (L): CA 57.985 57.985 57.359 0.626 RESID 78 (L): CB 40.522 40.522 41.311 -0.789 RESID 78 (L): H 8.303 8.303 8.268 0.035 RESID 79 (Q): N 116.873 116.873 117.426 -0.553 RESID 79 (Q): C 177.875 177.875 178.368 -0.493 RESID 79 (Q): CA 59.069 59.069 59.091 -0.022 RESID 79 (Q): CB 27.254 27.254 28.381 -1.127 RESID 79 (Q): H 8.390 8.390 8.234 0.156 RESID 80 (E): N 120.455 120.455 120.942 -0.487 RESID 80 (E): C 179.749 179.749 178.838 0.911 RESID 80 (E): CA 59.413 59.413 59.266 0.147 RESID 80 (E): CB 29.142 29.142 29.474 -0.333 RESID 80 (E): H 7.942 7.942 7.935 0.007 RESID 81 (M): N 120.541 120.541 118.311 2.230 RESID 81 (M): C 178.599 178.599 178.915 -0.316 RESID 81 (M): CA 59.665 59.665 59.297 0.368 RESID 81 (M): CB 32.534 32.534 32.887 -0.353 RESID 81 (M): H 7.870 7.870 7.989 -0.119 RESID 82 (L): N 119.662 119.662 118.320 1.342 RESID 82 (L): C 179.638 179.638 178.816 0.822 RESID 82 (L): CA 57.669 57.669 56.917 0.752 RESID 82 (L): CB 40.783 40.783 41.687 -0.904 RESID 82 (L): H 8.488 8.488 7.880 0.608 RESID 83 (A): N 120.827 120.827 120.800 0.027 RESID 83 (A): C 179.323 179.323 179.703 -0.380 RESID 83 (A): CA 54.073 54.073 54.515 -0.442 RESID 83 (A): CB 18.326 18.326 18.529 -0.203 RESID 83 (A): H 7.704 7.704 7.965 -0.261 RESID 84 (N): N 115.853 115.853 115.553 0.300 RESID 84 (N): C 178.944 178.944 176.352 2.592 RESID 84 (N): CA 54.167 54.167 55.132 -0.965 RESID 84 (N): CB 39.465 39.465 38.890 0.575 RESID 84 (N): H 7.729 7.729 7.939 -0.210 RESID 85 (T): N 112.611 112.611 108.423 4.188 RESID 85 (T): C 175.569 175.569 175.376 0.193 RESID 85 (T): CA 63.086 63.086 63.227 -0.141 RESID 85 (T): CB 70.071 70.071 68.712 1.359 RESID 85 (T): H 7.698 7.698 7.232 0.466 RESID 86 (V): N 121.812 121.812 118.722 3.090 RESID 86 (V): C 174.573 174.573 176.858 -2.285 RESID 86 (V): CA 62.811 62.811 63.349 -0.538 RESID 86 (V): CB 32.730 32.730 31.187 1.543 RESID 86 (V): H 7.874 7.874 7.358 0.516 RESID 87 (E): N 124.330 124.330 119.503 4.827 RESID 87 (E): C 176.280 176.280 177.006 -0.726 RESID 87 (E): CA 56.877 56.877 58.198 -1.321 RESID 87 (E): CB 29.852 29.852 30.578 -0.726 RESID 87 (E): H 8.403 8.403 7.718 0.685 RESID 88 (K): N 122.065 122.065 116.717 5.348 RESID 88 (K): C 176.966 176.966 175.377 1.589 RESID 88 (K): CA 56.799 56.799 56.491 0.308 RESID 88 (K): CB 32.597 32.597 33.370 -0.773 RESID 88 (K): H 8.330 8.330 8.245 0.085 RESID 89 (S): N 116.192 116.192 113.219 2.973 RESID 89 (S): C 176.865 176.865 173.743 3.122 RESID 89 (S): CA 59.008 59.008 57.900 1.108 RESID 89 (S): CB 63.765 63.765 64.300 -0.535 RESID 89 (S): H 8.247 8.247 7.853 0.394 RESID 90 (E): N 122.006 122.006 122.292 -0.286 RESID 90 (E): C 174.702 174.702 176.774 -2.072 RESID 90 (E): CA 57.231 57.231 56.891 0.341 RESID 90 (E): CB 29.442 29.442 29.660 -0.218 RESID 90 (E): H 8.560 8.560 9.013 -0.453 RESID 91 (G): N 110.052 110.052 108.669 1.383 RESID 91 (G): C 177.170 177.170 174.325 2.845 RESID 91 (G): CA 45.634 45.634 45.586 0.048 RESID 91 (G): H 8.358 8.358 8.522 -0.164 RESID 92 (Q): N 120.053 120.053 116.952 3.101 RESID 92 (Q): C 173.905 173.905 176.336 -2.431 RESID 92 (Q): CA 55.261 55.261 54.851 0.410 RESID 92 (Q): CB 29.573 29.573 29.002 0.571 RESID 92 (Q): H 8.075 8.075 8.138 -0.063 RESID 93 (V): N 123.434 123.434 121.771 1.663 RESID 93 (V): C 175.667 175.667 175.735 -0.068 RESID 93 (V): CA 62.914 62.914 64.521 -1.607 RESID 93 (V): CB 32.629 32.629 31.630 0.999 RESID 93 (V): H 8.370 8.370 7.832 0.538 RESID 94 (D): N 125.761 125.761 119.497 6.264 RESID 94 (D): C 175.704 175.704 175.250 0.454 RESID 94 (D): CA 53.743 53.743 53.370 0.373 RESID 94 (D): CB 40.771 40.771 39.949 0.822 RESID 94 (D): H 8.550 8.550 8.301 0.249 RESID 95 (V): N 125.064 125.064 119.363 5.701 RESID 95 (V): C 176.465 176.465 176.519 -0.054 RESID 95 (V): CA 65.487 65.487 63.168 2.319 RESID 95 (V): CB 31.773 31.773 32.083 -0.310 RESID 95 (V): H 8.300 8.300 7.837 0.463 RESID 96 (E): N 120.880 120.880 120.064 0.816 RESID 96 (E): C 177.523 177.523 177.469 0.054 RESID 96 (E): CA 59.157 59.157 58.847 0.310 RESID 96 (E): CB 28.575 28.575 29.394 -0.819 RESID 96 (E): H 8.297 8.297 8.518 -0.221 RESID 97 (K): N 121.943 121.943 118.751 3.192 RESID 97 (K): C 179.434 179.434 178.712 0.722 RESID 97 (K): CA 59.186 59.186 58.193 0.993 RESID 97 (K): CB 32.036 32.036 32.282 -0.246 RESID 97 (K): H 7.979 7.979 8.021 -0.042 RESID 98 (W): N 121.420 121.420 121.099 0.321 RESID 98 (W): C 178.673 178.673 178.509 0.164 RESID 98 (W): CA 60.176 60.176 59.677 0.499 RESID 98 (W): CB 29.340 29.340 29.019 0.321 RESID 98 (W): H 8.202 8.202 7.882 0.320 RESID 99 (K): N 118.236 118.236 119.327 -1.091 RESID 99 (K): C 177.374 177.374 178.622 -1.248 RESID 99 (K): CA 59.812 59.812 58.948 0.864 RESID 99 (K): CB 32.042 32.042 31.421 0.621 RESID 99 (K): H 8.346 8.346 8.508 -0.162 RESID 100 (F): N 120.365 120.365 120.145 0.220 RESID 100 (F): C 179.193 179.193 177.526 1.667 RESID 100 (F): CA 60.902 60.902 61.589 -0.687 RESID 100 (F): CB 38.875 38.875 39.150 -0.275 RESID 100 (F): H 7.916 7.916 7.769 0.147 RESID 101 (M): N 121.837 121.837 120.402 1.435 RESID 101 (M): C 178.172 178.172 178.297 -0.125 RESID 101 (M): CA 58.625 58.625 57.651 0.974 RESID 101 (M): CB 32.081 32.081 32.293 -0.212 RESID 101 (M): H 8.393 8.393 8.150 0.243 RESID 102 (M): N 119.901 119.901 118.705 1.196 RESID 102 (M): C 178.655 178.655 178.232 0.423 RESID 102 (M): CA 57.867 57.867 59.600 -1.733 RESID 102 (M): CB 32.414 32.414 32.473 -0.059 RESID 102 (M): H 8.174 8.174 8.500 -0.326 RESID 103 (K): N 120.555 120.555 119.609 0.946 RESID 103 (K): C 177.857 177.857 179.417 -1.560 RESID 103 (K): CA 58.592 58.592 59.667 -1.075 RESID 103 (K): CB 31.816 31.816 32.095 -0.279 RESID 103 (K): H 7.899 7.899 8.086 -0.187 RESID 104 (T): N 115.450 115.450 116.311 -0.861 RESID 104 (T): C 179.267 179.267 176.129 3.138 RESID 104 (T): CA 64.914 64.914 66.458 -1.544 RESID 104 (T): CB 69.103 69.103 68.869 0.234 RESID 104 (T): H 7.895 7.895 8.280 -0.385 RESID 105 (A): N 124.862 124.862 123.516 1.346 RESID 105 (A): C 176.057 176.057 178.850 -2.793 RESID 105 (A): CA 54.106 54.106 54.586 -0.480 RESID 105 (A): CB 18.493 18.493 18.453 0.040 RESID 105 (A): H 7.896 7.896 7.882 0.014 RESID 106 (Q): N 117.285 117.285 114.844 2.441 RESID 106 (Q): C 178.655 178.655 178.220 0.435 RESID 106 (Q): CA 56.913 56.913 56.945 -0.032 RESID 106 (Q): CB 29.148 29.148 29.248 -0.100 RESID 106 (Q): H 7.944 7.944 8.051 -0.107 RESID 107 (G): N 107.494 107.494 107.944 -0.450 RESID 107 (G): C 177.597 177.597 174.527 3.070 RESID 107 (G): CA 45.975 45.975 45.422 0.553 RESID 107 (G): H 7.852 7.852 7.761 0.091 RESID 108 (G): N 109.642 109.642 108.579 1.063 RESID 108 (G): C 174.740 174.740 173.221 1.519 RESID 108 (G): CA 45.151 45.151 45.350 -0.199 RESID 108 (G): H 8.313 8.313 7.970 0.343 RESID 109 (G): N 108.058 108.058 112.188 -4.130 RESID 109 (G): C 174.313 174.313 173.658 0.655 RESID 109 (G): CA 44.659 44.659 44.588 0.071 RESID 109 (G): H 8.059 8.059 8.106 -0.047 RESID 110 (H): N 118.432 118.432 122.171 -3.739 RESID 110 (H): C 173.348 173.348 174.766 -1.418 RESID 110 (H): CA 55.590 55.590 56.211 -0.621 RESID 110 (H): CB 28.502 28.502 31.105 -2.603 RESID 110 (H): H 8.261 8.261 8.075 0.186 RESID 111 (R): N 122.052 122.052 119.059 2.993 RESID 111 (R): C 174.908 174.908 175.620 -0.712 RESID 111 (R): CA 55.233 55.233 54.945 0.288 RESID 111 (R): CB 31.125 31.125 33.031 -1.906 RESID 111 (R): H 8.597 8.597 8.852 -0.255 RESID 112 (T): N 120.248 120.248 118.663 1.585 RESID 112 (T): C 176.447 176.447 174.503 1.944 RESID 112 (T): CA 63.723 63.723 63.202 0.521 RESID 112 (T): CB 68.984 68.984 69.559 -0.576 RESID 112 (T): H 8.577 8.577 8.414 0.163 RESID 113 (L): N 130.382 130.382 126.112 4.270 RESID 113 (L): C 174.294 174.294 175.246 -0.952 RESID 113 (L): CA 56.791 56.791 54.931 1.861 RESID 113 (L): CB 41.705 41.705 42.851 -1.146 RESID 113 (L): H 8.515 8.515 8.793 -0.278 RESID 114 (L): N 118.829 118.829 122.274 -3.445 RESID 114 (L): C 175.278 175.278 176.629 -1.351 RESID 114 (L): CA 51.667 51.667 52.554 -0.888 RESID 114 (L): CB 42.454 42.454 44.187 -1.732 RESID 114 (L): H 6.454 6.454 8.114 -1.660 RESID 115 (Y): N 119.059 119.059 121.260 -2.201 RESID 115 (Y): C 177.152 177.152 177.418 -0.266 RESID 115 (Y): CA 62.452 62.452 60.715 1.738 RESID 115 (Y): CB 38.058 38.058 38.014 0.044 RESID 115 (Y): H 8.797 8.797 8.686 0.111 RESID 116 (G): N 115.795 115.795 113.089 2.706 RESID 116 (G): C 178.061 178.061 173.881 4.180 RESID 116 (G): CA 45.100 45.100 45.143 -0.043 RESID 116 (G): H 9.672 9.672 9.140 0.532 RESID 117 (H): N 122.193 122.193 121.396 0.797 RESID 117 (H): C 175.463 175.463 173.807 1.656 RESID 117 (H): CA 56.119 56.119 55.532 0.587 RESID 117 (H): CB 32.293 32.293 30.375 1.918 RESID 117 (H): H 8.113 8.113 7.803 0.310 RESID 118 (A): N 120.893 120.893 126.737 -5.844 RESID 118 (A): C 173.775 173.775 176.116 -2.341 RESID 118 (A): CA 50.378 50.378 51.455 -1.077 RESID 118 (A): CB 21.646 21.646 19.578 2.068 RESID 118 (A): H 9.458 9.458 8.978 0.480 RESID 120 (L): N 119.631 119.631 123.803 -4.172 RESID 120 (L): C 173.367 173.367 174.721 -1.354 RESID 120 (L): CA 56.217 56.217 52.896 3.321 RESID 120 (L): CB 39.519 39.519 44.075 -4.556 RESID 120 (L): H 8.746 8.746 8.215 0.531 RESID 121 (L): N 118.900 118.900 126.941 -8.041 RESID 121 (L): C 171.400 171.400 175.794 -4.394 RESID 121 (L): CA 52.852 52.852 53.723 -0.871 RESID 121 (L): CB 43.452 43.452 42.793 0.659 RESID 121 (L): H 8.590 8.590 8.635 -0.045 RESID 122 (R): N 123.588 123.588 124.914 -1.326 RESID 122 (R): C 176.465 176.465 175.443 1.022 RESID 122 (R): CA 54.403 54.403 53.958 0.445 RESID 122 (R): CB 32.897 32.897 31.721 1.177 RESID 122 (R): H 9.077 9.077 8.752 0.325 RESID 123 (H): N 131.440 131.440 127.309 4.131 RESID 123 (H): C 175.704 175.704 175.320 0.384 RESID 123 (H): CA 56.637 56.637 56.841 -0.204 RESID 123 (H): CB 31.261 31.261 29.922 1.339 RESID 123 (H): H 9.622 9.622 8.433 1.189 RESID 124 (S): N 127.024 127.024 124.522 2.502 RESID 124 (S): C 175.686 175.686 175.774 -0.088 RESID 124 (S): CA 62.010 62.010 61.799 0.211 RESID 124 (S): CB 62.912 62.912 63.057 -0.145 RESID 124 (S): H 7.840 7.840 7.778 0.062 RESID 125 (Y): N 119.708 119.708 120.349 -0.641 RESID 125 (Y): C 180.696 180.696 176.594 4.102 RESID 125 (Y): CA 60.903 60.903 60.588 0.315 RESID 125 (Y): CB 38.744 38.744 38.553 0.191 RESID 125 (Y): H 8.746 8.746 7.485 1.261 RESID 126 (S): N 110.333 110.333 112.529 -2.196 RESID 126 (S): C 176.543 176.543 176.120 0.423 RESID 126 (S): CA 59.366 59.366 59.550 -0.184 RESID 126 (S): CB 65.282 65.282 64.502 0.780 RESID 126 (S): H 7.004 7.004 8.059 -1.054 RESID 127 (G): N 113.322 113.322 109.463 3.859 RESID 127 (G): C 176.428 176.428 174.287 2.141 RESID 127 (G): CA 46.064 46.064 45.566 0.498 RESID 127 (G): H 8.181 8.181 8.388 -0.207 RESID 128 (M): N 118.598 118.598 118.829 -0.231 RESID 128 (M): C 173.200 173.200 175.006 -1.806 RESID 128 (M): CA 55.429 55.429 56.559 -1.130 RESID 128 (M): CB 35.988 35.988 33.990 1.998 RESID 128 (M): H 7.551 7.551 7.514 0.037 RESID 129 (Y): N 116.715 116.715 114.506 2.209 RESID 129 (Y): C 172.884 172.884 175.829 -2.945 RESID 129 (Y): CA 58.658 58.658 57.181 1.477 RESID 129 (Y): CB 40.914 40.914 41.175 -0.261 RESID 129 (Y): H 8.923 8.923 8.517 0.406 RESID 130 (L): N 123.061 123.061 124.682 -1.621 RESID 130 (L): C 176.677 176.677 176.453 0.224 RESID 130 (L): CA 56.311 56.311 56.286 0.025 RESID 130 (L): CB 42.909 42.909 42.419 0.490 RESID 130 (L): H 8.236 8.236 8.914 -0.678 RESID 131 (C): N 126.618 126.618 127.332 -0.714 RESID 131 (C): C 177.616 177.616 173.079 4.537 RESID 131 (C): CA 57.028 57.028 57.235 -0.207 RESID 131 (C): CB 32.339 32.339 30.983 1.357 RESID 131 (C): H 9.516 9.516 9.444 0.072 RESID 132 (C): N 124.860 124.860 126.942 -2.082 RESID 132 (C): C 172.309 172.309 174.398 -2.089 RESID 132 (C): CA 59.436 59.436 57.420 2.016 RESID 132 (C): CB 27.383 27.383 25.792 1.591 RESID 132 (C): H 8.142 8.142 8.247 -0.105 RESID 133 (L): N 131.382 131.382 127.967 3.415 RESID 133 (L): C 174.035 174.035 177.337 -3.302 RESID 133 (L): CA 54.799 54.799 54.642 0.158 RESID 133 (L): CB 41.109 41.109 42.678 -1.569 RESID 133 (L): H 9.008 9.008 8.237 0.771 RESID 134 (S): N 112.103 112.103 113.932 -1.829 RESID 134 (S): C 175.519 175.519 174.042 1.477 RESID 134 (S): CA 58.320 58.320 58.831 -0.511 RESID 134 (S): CB 63.979 63.979 62.671 1.308 RESID 134 (S): H 8.229 8.229 8.499 -0.270 RESID 135 (T): N 111.693 111.693 113.423 -1.730 RESID 135 (T): C 174.535 174.535 175.085 -0.550 RESID 135 (T): CA 60.703 60.703 60.929 -0.226 RESID 135 (T): CB 70.624 70.624 70.650 -0.026 RESID 135 (T): H 7.292 7.292 7.474 -0.182 RESID 136 (S): N 117.260 117.260 121.711 -4.451 RESID 136 (S): C 173.478 173.478 174.967 -1.489 RESID 136 (S): CA 57.537 57.537 61.171 -3.634 RESID 136 (S): CB 64.593 64.593 63.934 0.659 RESID 136 (S): H 8.544 8.544 9.083 -0.539 RESID 137 (R): N 124.804 124.804 117.958 6.846 RESID 137 (R): C 175.000 175.000 174.984 0.016 RESID 137 (R): CA 56.922 56.922 57.232 -0.310 RESID 137 (R): CB 30.733 30.733 30.911 -0.178 RESID 137 (R): H 9.231 9.231 8.166 1.065 RESID 138 (S): N 126.225 126.225 112.445 13.780 RESID 138 (S): C 175.871 175.871 174.541 1.330 RESID 138 (S): CA 61.891 61.891 58.790 3.101 RESID 138 (S): CB 62.730 62.730 63.595 -0.865 RESID 138 (S): H 7.891 7.891 8.629 -0.738 RESID 140 (T): N 114.799 114.799 117.497 -2.698 RESID 140 (T): C 173.756 173.756 173.815 -0.059 RESID 140 (T): CA 62.895 62.895 64.060 -1.165 RESID 140 (T): CB 69.332 69.332 68.547 0.785 RESID 140 (T): H 8.168 8.168 8.362 -0.194 RESID 141 (D): N 121.772 121.772 125.903 -4.131 RESID 141 (D): C 174.795 174.795 174.489 0.306 RESID 141 (D): CA 54.001 54.001 54.016 -0.015 RESID 141 (D): CB 40.914 40.914 42.751 -1.837 RESID 141 (D): H 8.049 8.049 8.017 0.032 RESID 142 (K): N 121.585 121.585 120.653 0.932 RESID 142 (K): C 176.274 176.274 176.706 -0.432 RESID 142 (K): CA 57.106 57.106 56.728 0.378 RESID 142 (K): CB 31.369 31.369 33.117 -1.748 RESID 142 (K): H 8.376 8.376 8.432 -0.056 RESID 143 (L): N 119.604 119.604 121.191 -1.587 RESID 143 (L): C 176.798 176.798 177.158 -0.360 RESID 143 (L): CA 55.261 55.261 57.364 -2.103 RESID 143 (L): CB 41.487 41.487 41.146 0.341 RESID 143 (L): H 8.262 8.262 7.872 0.390 RESID 144 (A): N 123.881 123.881 116.936 6.945 RESID 144 (A): C 176.410 176.410 176.784 -0.374 RESID 144 (A): CA 51.335 51.335 50.710 0.625 RESID 144 (A): CB 20.924 20.924 20.824 0.100 RESID 144 (A): H 7.614 7.614 7.478 0.136 RESID 145 (F): N 120.083 120.083 118.411 1.672 RESID 145 (F): C 176.948 176.948 175.785 1.163 RESID 145 (F): CA 55.872 55.872 56.365 -0.493 RESID 145 (F): CB 42.468 42.468 41.060 1.408 RESID 145 (F): H 8.647 8.647 8.690 -0.043 RESID 146 (D): N 119.893 119.893 120.186 -0.293 RESID 146 (D): C 175.519 175.519 174.488 1.031 RESID 146 (D): CA 54.679 54.679 54.685 -0.007 RESID 146 (D): CB 42.169 42.169 42.803 -0.634 RESID 146 (D): H 8.692 8.692 9.065 -0.373 RESID 147 (V): N 118.800 118.800 121.836 -3.036 RESID 147 (V): C 174.053 174.053 175.571 -1.518 RESID 147 (V): CA 60.671 60.671 61.407 -0.736 RESID 147 (V): CB 35.326 35.326 33.052 2.274 RESID 147 (V): H 8.224 8.224 8.537 -0.313 RESID 148 (G): N 113.226 113.226 114.721 -1.495 RESID 148 (G): C 175.141 175.141 172.298 2.843 RESID 148 (G): CA 45.384 45.384 43.823 1.561 RESID 148 (G): H 8.594 8.594 8.837 -0.243 RESID 149 (L): N 120.880 120.880 119.371 1.509 RESID 149 (L): C 170.973 170.973 175.492 -4.519 RESID 149 (L): CA 53.299 53.299 53.636 -0.337 RESID 149 (L): CB 43.938 43.938 45.837 -1.899 RESID 149 (L): H 8.303 8.303 8.088 0.215 RESID 150 (Q): N 118.978 118.978 119.322 -0.344 RESID 150 (Q): C 177.133 177.133 175.684 1.449 RESID 150 (Q): CA 54.723 54.723 55.036 -0.313 RESID 150 (Q): CB 32.690 32.690 32.560 0.130 RESID 150 (Q): H 9.115 9.115 8.618 0.497 RESID 151 (E): N 121.344 121.344 124.449 -3.105 RESID 151 (E): C 175.333 175.333 175.986 -0.653 RESID 151 (E): CA 59.140 59.140 58.401 0.739 RESID 151 (E): CB 30.735 30.735 29.872 0.863 RESID 151 (E): H 9.142 9.142 8.805 0.337 RESID 152 (D): N 117.494 117.494 118.629 -1.135 RESID 152 (D): C 176.391 176.391 177.261 -0.870 RESID 152 (D): CA 54.139 54.139 54.851 -0.712 RESID 152 (D): CB 41.920 41.920 41.403 0.517 RESID 152 (D): H 8.023 8.023 8.238 -0.215 RESID 153 (T): N 111.969 111.969 108.907 3.062 RESID 153 (T): C 175.964 175.964 174.497 1.467 RESID 153 (T): CA 61.894 61.894 61.978 -0.084 RESID 153 (T): CB 68.903 68.903 69.290 -0.387 RESID 153 (T): H 7.985 7.985 8.107 -0.122 RESID 154 (T): N 113.978 113.978 114.130 -0.152 RESID 154 (T): C 175.000 175.000 175.207 -0.207 RESID 154 (T): CA 62.359 62.359 63.708 -1.349 RESID 154 (T): CB 69.210 69.210 68.522 0.688 RESID 154 (T): H 7.790 7.790 7.721 0.069 RESID 155 (G): N 108.411 108.411 114.325 -5.914 RESID 155 (G): C 174.702 174.702 172.374 2.328 RESID 155 (G): CA 44.737 44.737 44.807 -0.070 RESID 155 (G): H 7.639 7.639 8.023 -0.384 RESID 156 (E): N 118.666 118.666 120.516 -1.850 RESID 156 (E): C 173.571 173.571 177.809 -4.238 RESID 156 (E): CA 59.352 59.352 57.031 2.321 RESID 156 (E): CB 31.248 31.248 30.393 0.855 RESID 156 (E): H 8.606 8.606 8.712 -0.106 RESID 157 (A): N 118.664 118.664 123.655 -4.991 RESID 157 (A): C 177.727 177.727 178.169 -0.442 RESID 157 (A): CA 55.063 55.063 54.638 0.425 RESID 157 (A): CB 18.856 18.856 18.405 0.451 RESID 157 (A): H 8.159 8.159 8.490 -0.331 RESID 158 (C): N 114.681 114.681 114.775 -0.094 RESID 158 (C): C 179.972 179.972 173.476 6.496 RESID 158 (C): CA 57.585 57.585 57.982 -0.397 RESID 158 (C): CB 27.977 27.977 26.962 1.014 RESID 158 (C): H 7.973 7.973 8.214 -0.241 RESID 165 (A): N 122.416 122.416 128.700 -6.284 RESID 165 (A): C 176.743 176.743 177.644 -0.901 RESID 165 (A): CA 52.390 52.390 54.073 -1.683 RESID 165 (A): CB 20.486 20.486 19.190 1.296 RESID 165 (A): H 8.190 8.190 8.636 -0.446 RESID 166 (S): N 111.681 111.681 113.624 -1.943 RESID 166 (S): C 176.876 176.876 174.195 2.681 RESID 166 (S): CA 56.863 56.863 56.822 0.041 RESID 166 (S): CB 65.738 65.738 64.938 0.800 RESID 166 (S): H 7.690 7.690 7.639 0.051 RESID 167 (K): N 121.655 121.655 115.913 5.742 RESID 167 (K): C 175.241 175.241 176.552 -1.311 RESID 167 (K): CA 55.297 55.297 56.980 -1.683 RESID 167 (K): CB 31.364 31.364 31.525 -0.161 RESID 167 (K): H 8.230 8.230 8.602 -0.372 RESID 168 (Q): N 117.832 117.832 118.188 -0.356 RESID 168 (Q): C 176.836 176.836 176.061 0.775 RESID 168 (Q): CA 57.366 57.366 56.471 0.895 RESID 168 (Q): CB 28.979 28.979 29.437 -0.458 RESID 168 (Q): H 8.134 8.134 7.582 0.552 RESID 169 (R): N 117.052 117.052 119.341 -2.289 RESID 169 (R): C 175.946 175.946 175.064 0.882 RESID 169 (R): CA 52.885 52.885 54.392 -1.507 RESID 169 (R): CB 32.795 32.795 30.935 1.860 RESID 169 (R): H 7.209 7.209 8.100 -0.891 RESID 170 (S): N 114.335 114.335 114.962 -0.627 RESID 170 (S): C 174.387 174.387 173.437 0.950 RESID 170 (S): CA 56.976 56.976 56.505 0.471 RESID 170 (S): CB 66.348 66.348 65.118 1.230 RESID 170 (S): H 8.279 8.279 8.499 -0.220 RESID 171 (E): N 121.428 121.428 122.978 -1.550 RESID 171 (E): C 173.293 173.293 176.687 -3.394 RESID 171 (E): CA 58.658 58.658 57.387 1.271 RESID 171 (E): CB 28.693 28.693 28.641 0.052 RESID 171 (E): H 8.540 8.540 8.603 -0.063 RESID 172 (G): N 113.162 113.162 115.414 -2.252 RESID 172 (G): C 177.504 177.504 174.396 3.108 RESID 172 (G): CA 45.452 45.452 44.907 0.545 RESID 172 (G): H 8.676 8.676 9.004 -0.328 RESID 173 (E): N 119.545 119.545 121.447 -1.902 RESID 173 (E): C 173.311 173.311 176.112 -2.801 RESID 173 (E): CA 55.689 55.689 56.710 -1.021 RESID 173 (E): CB 31.204 31.204 30.780 0.424 RESID 173 (E): H 7.805 7.805 7.868 -0.063 RESID 174 (K): N 120.834 120.834 121.550 -0.716 RESID 174 (K): C 175.352 175.352 176.709 -1.357 RESID 174 (K): CA 57.207 57.207 56.927 0.280 RESID 174 (K): CB 34.185 34.185 32.751 1.435 RESID 174 (K): H 8.215 8.215 8.451 -0.236 RESID 175 (V): N 122.529 122.529 124.585 -2.056 RESID 175 (V): C 176.595 176.595 175.484 1.111 RESID 175 (V): CA 63.046 63.046 61.016 2.030 RESID 175 (V): CB 31.265 31.265 31.173 0.092 RESID 175 (V): H 7.914 7.914 8.581 -0.667 RESID 176 (R): N 127.622 127.622 127.435 0.187 RESID 176 (R): C 175.742 175.742 176.910 -1.168 RESID 176 (R): CA 55.767 55.767 54.863 0.904 RESID 176 (R): CB 30.480 30.480 31.355 -0.875 RESID 176 (R): H 7.570 7.570 8.277 -0.707 RESID 177 (V): N 122.521 122.521 122.425 0.096 RESID 177 (V): C 177.523 177.523 177.180 0.343 RESID 177 (V): CA 65.322 65.322 64.460 0.862 RESID 177 (V): CB 31.431 31.431 31.315 0.116 RESID 177 (V): H 8.276 8.276 7.965 0.311 RESID 179 (D): N 122.577 122.577 123.847 -1.270 RESID 179 (D): C 174.554 174.554 175.792 -1.238 RESID 179 (D): CA 54.687 54.687 54.868 -0.181 RESID 179 (D): CB 40.417 40.417 41.093 -0.676 RESID 179 (D): H 7.848 7.848 7.924 -0.076 RESID 180 (D): N 121.916 121.916 124.431 -2.515 RESID 180 (D): C 174.610 174.610 175.839 -1.229 RESID 180 (D): CA 54.379 54.379 54.919 -0.540 RESID 180 (D): CB 42.178 42.178 40.809 1.369 RESID 180 (D): H 8.521 8.521 8.546 -0.025 RESID 181 (L): N 121.499 121.499 123.566 -2.067 RESID 181 (L): C 175.166 175.166 176.662 -1.496 RESID 181 (L): CA 54.379 54.379 53.624 0.755 RESID 181 (L): CB 45.395 45.395 44.691 0.705 RESID 181 (L): H 9.782 9.782 9.117 0.665 RESID 185 (S): N 122.939 122.939 121.083 1.856 RESID 185 (S): C 175.871 175.871 175.734 0.137 RESID 185 (S): CA 57.514 57.514 57.408 0.106 RESID 185 (S): CB 62.772 62.772 63.122 -0.350 RESID 185 (S): H 9.183 9.183 8.862 0.321 RESID 186 (V): N 131.799 131.799 129.480 2.319 RESID 186 (V): C 177.226 177.226 177.254 -0.028 RESID 186 (V): CA 65.883 65.883 65.553 0.330 RESID 186 (V): CB 31.190 31.190 31.750 -0.560 RESID 186 (V): H 8.285 8.285 8.464 -0.179 RESID 187 (S): N 110.228 110.228 113.468 -3.240 RESID 187 (S): C 177.077 177.077 175.372 1.705 RESID 187 (S): CA 60.200 60.200 60.190 0.010 RESID 187 (S): CB 62.264 62.264 63.612 -1.349 RESID 187 (S): H 7.000 7.000 8.083 -1.083 RESID 188 (S): N 115.022 115.022 114.252 0.770 RESID 188 (S): C 176.632 176.632 174.585 2.047 RESID 188 (S): CA 58.889 58.889 57.751 1.138 RESID 188 (S): CB 66.818 66.818 64.749 2.069 RESID 188 (S): H 7.886 7.886 7.563 0.323 RESID 189 (E): N 118.477 118.477 118.945 -0.468 RESID 189 (E): C 175.000 175.000 174.626 0.374 RESID 189 (E): CA 58.562 58.562 58.098 0.464 RESID 189 (E): CB 27.420 27.420 27.070 0.350 RESID 189 (E): H 7.929 7.929 8.465 -0.536 RESID 190 (R): N 116.828 116.828 117.175 -0.347 RESID 190 (R): C 173.868 173.868 176.005 -2.137 RESID 190 (R): CA 54.238 54.238 54.487 -0.249 RESID 190 (R): CB 32.141 32.141 32.974 -0.833 RESID 190 (R): H 6.723 6.723 7.197 -0.474 RESID 191 (Y): N 118.733 118.733 121.319 -2.586 RESID 191 (Y): C 174.368 174.368 177.297 -2.929 RESID 191 (Y): CA 57.405 57.405 58.690 -1.285 RESID 191 (Y): CB 39.444 39.444 39.496 -0.052 RESID 191 (Y): H 8.912 8.912 9.028 -0.116 RESID 192 (L): N 123.460 123.460 124.469 -1.009 RESID 192 (L): C 176.753 176.753 175.989 0.764 RESID 192 (L): CA 57.061 57.061 54.167 2.894 RESID 192 (L): CB 41.351 41.351 40.585 0.766 RESID 192 (L): H 8.836 8.836 8.902 -0.066 RESID 193 (H): N 134.195 134.195 125.338 8.857 RESID 193 (H): C 178.766 178.766 174.439 4.327 RESID 193 (H): CA 56.349 56.349 56.019 0.330 RESID 193 (H): CB 31.613 31.613 31.845 -0.232 RESID 193 (H): H 10.227 10.227 8.864 1.363 RESID 194 (L): N 128.500 128.500 127.162 1.338 RESID 194 (L): C 170.268 170.268 175.267 -4.999 RESID 194 (L): CA 54.139 54.139 54.142 -0.003 RESID 194 (L): CB 44.036 44.036 43.260 0.776 RESID 194 (L): H 7.784 7.784 7.681 0.103 RESID 195 (S): N 122.195 122.195 123.060 -0.865 RESID 195 (S): C 174.740 174.740 173.341 1.399 RESID 195 (S): CA 56.814 56.814 57.295 -0.482 RESID 195 (S): CB 66.260 66.260 65.953 0.307 RESID 195 (S): H 9.042 9.042 8.987 0.055 RESID 196 (Y): N 124.809 124.809 127.027 -2.218 RESID 196 (Y): C 172.439 172.439 175.327 -2.888 RESID 196 (Y): CA 57.019 57.019 57.154 -0.135 RESID 196 (Y): CB 39.817 39.817 38.592 1.225 RESID 196 (Y): H 8.657 8.657 8.905 -0.248 RESID 197 (G): N 114.111 114.111 114.065 0.046 RESID 197 (G): C 176.113 176.113 173.948 2.165 RESID 197 (G): CA 45.492 45.492 44.337 1.155 RESID 197 (G): H 8.030 8.030 8.726 -0.696 RESID 200 (S): N 113.158 113.158 115.586 -2.428 RESID 200 (S): C 172.661 172.661 172.218 0.443 RESID 200 (S): CA 56.890 56.890 57.308 -0.418 RESID 200 (S): CB 65.522 65.522 65.046 0.476 RESID 200 (S): H 6.893 6.893 7.409 -0.516 RESID 201 (W): N 122.521 122.521 120.410 2.111 RESID 201 (W): C 171.813 171.813 175.871 -4.058 RESID 201 (W): CA 56.990 56.990 56.146 0.844 RESID 201 (W): CB 31.501 31.501 31.824 -0.323 RESID 201 (W): H 8.243 8.243 8.208 0.035 RESID 202 (H): N 121.171 121.171 118.392 2.779 RESID 202 (H): C 173.805 173.805 173.232 0.573 RESID 202 (H): CA 55.169 55.169 54.986 0.183 RESID 202 (H): CB 32.254 32.254 34.591 -2.337 RESID 202 (H): H 9.383 9.383 9.510 -0.127 RESID 203 (V): N 119.943 119.943 120.779 -0.836 RESID 203 (V): C 172.439 172.439 174.107 -1.668 RESID 203 (V): CA 58.683 58.683 59.800 -1.117 RESID 203 (V): CB 33.957 33.957 34.128 -0.171 RESID 203 (V): H 8.649 8.649 8.888 -0.239 RESID 204 (D): N 127.907 127.907 127.026 0.881 RESID 204 (D): C 173.162 173.162 173.684 -0.522 RESID 204 (D): CA 53.545 53.545 52.387 1.158 RESID 204 (D): CB 42.169 42.169 44.249 -2.080 RESID 204 (D): H 9.822 9.822 8.908 0.914 RESID 205 (A): N 121.047 121.047 120.913 0.134 RESID 205 (A): C 172.754 172.754 176.185 -3.431 RESID 205 (A): CA 50.147 50.147 50.759 -0.612 RESID 205 (A): CB 19.642 19.642 19.397 0.245 RESID 205 (A): H 9.176 9.176 8.395 0.781 RESID 206 (A): N 127.318 127.318 126.363 0.955 RESID 206 (A): C 176.465 176.465 175.770 0.695 RESID 206 (A): CA 50.609 50.609 50.449 0.160 RESID 206 (A): CB 23.819 23.819 22.201 1.618 RESID 206 (A): H 9.088 9.088 8.184 0.904 RESID 207 (F): N 117.878 117.878 116.589 1.289 RESID 207 (F): C 176.576 176.576 175.739 0.837 RESID 207 (F): CA 59.714 59.714 58.829 0.885 RESID 207 (F): CB 38.239 38.239 38.944 -0.706 RESID 207 (F): H 8.953 8.953 8.528 0.425 RESID 208 (Q): N 117.531 117.531 117.070 0.461 RESID 208 (Q): C 175.166 175.166 175.506 -0.340 RESID 208 (Q): CA 55.096 55.096 54.062 1.034 RESID 208 (Q): CB 30.437 30.437 30.331 0.106 RESID 208 (Q): H 6.613 6.613 7.760 -1.147 RESID 209 (Q): N 117.318 117.318 122.126 -4.808 RESID 209 (Q): C 173.162 173.162 175.645 -2.483 RESID 209 (Q): CA 56.217 56.217 56.720 -0.503 RESID 209 (Q): CB 29.912 29.912 29.422 0.490 RESID 209 (Q): H 8.108 8.108 8.288 -0.180 RESID 210 (T): N 116.616 116.616 114.360 2.256 RESID 210 (T): C 176.150 176.150 172.802 3.348 RESID 210 (T): CA 62.848 62.848 61.959 0.889 RESID 210 (T): CB 73.244 73.244 70.256 2.988 RESID 210 (T): H 6.641 6.641 8.266 -1.625 RESID 211 (L): N 126.776 126.776 126.886 -0.110 RESID 211 (L): C 171.418 171.418 175.609 -4.191 RESID 211 (L): CA 55.012 55.012 54.769 0.243 RESID 211 (L): CB 41.627 41.627 42.159 -0.532 RESID 211 (L): H 8.418 8.418 8.521 -0.103 RESID 212 (W): N 124.678 124.678 124.360 0.318 RESID 212 (W): C 175.742 175.742 175.819 -0.077 RESID 212 (W): CA 56.052 56.052 55.683 0.369 RESID 212 (W): CB 31.169 31.169 33.046 -1.877 RESID 212 (W): H 9.462 9.462 9.186 0.276 RESID 213 (S): N 118.197 118.197 117.105 1.092 RESID 213 (S): C 175.575 175.575 173.856 1.719 RESID 213 (S): CA 57.141 57.141 56.743 0.398 RESID 213 (S): CB 64.800 64.800 63.541 1.259 RESID 213 (S): H 9.642 9.642 9.381 0.261 RESID 214 (V): N 125.581 125.581 129.647 -4.066 RESID 214 (V): C 174.183 174.183 174.709 -0.526 RESID 214 (V): CA 61.398 61.398 61.837 -0.438 RESID 214 (V): CB 32.502 32.502 31.734 0.768 RESID 214 (V): H 8.433 8.433 8.681 -0.248 RESID 215 (A): N 130.074 130.074 131.361 -1.287 RESID 215 (A): C 174.647 174.647 174.290 0.357 RESID 215 (A): CA 49.058 49.058 48.476 0.582 RESID 215 (A): CB 20.299 20.299 20.389 -0.090 RESID 215 (A): H 8.572 8.572 8.394 0.178 N HA C CA CB H RESID 14 (L): -1.242 ----- -0.380 0.089 1.970 -0.735 RESID 15 (R): -1.333 ----- -1.548 1.319 1.834 0.413 RESID 16 (T): -2.843 ----- 0.951 -0.150 0.175 0.393 RESID 17 (D): -4.604 ----- 0.704 0.855 -0.338 0.504 RESID 18 (D): 1.538 ----- 0.135 1.667 -0.647 0.535 RESID 19 (E): -1.707 ----- -0.926 -1.038 0.310 -0.329 RESID 20 (V): -3.455 ----- 3.154 0.189 0.509 0.623 RESID 21 (V): 0.315 ----- -0.129 1.028 -0.366 -0.343 RESID 22 (L): 0.897 ----- -1.040 1.491 0.342 1.219 RESID 23 (Q): -2.406 ----- 0.753 -0.805 0.286 0.374 RESID 24 (C): -2.194 ----- 1.269 -0.522 -0.070 -0.164 RESID 25 (T): -6.221 ----- -0.903 -0.725 0.911 -0.095 RESID 26 (A): -1.114 ----- -2.467 0.471 1.174 -0.112 RESID 27 (T): -2.293 ----- -0.496 0.543 -1.083 -0.143 RESID 28 (I): 1.288 ----- -0.780 -1.057 -0.888 -0.504 RESID 29 (H): 2.434 ----- 0.990 0.076 0.278 0.550 RESID 31 (E): 2.131 ----- 1.260 0.302 -1.510 0.333 RESID 32 (Q): -0.575 ----- 0.746 0.130 -1.677 0.001 RESID 33 (Q): 4.264 ----- 2.187 -0.475 -0.491 0.126 RESID 34 (K): 4.139 ----- -1.121 0.543 -3.333 0.165 RESID 35 (L): 3.361 ----- 0.002 0.318 -1.167 0.298 RESID 36 (C): -3.735 ----- 1.538 0.522 0.652 0.223 RESID 37 (L): -0.160 ----- -0.898 0.762 0.397 -0.075 RESID 38 (A): -1.188 ----- -0.624 1.175 1.776 0.252 RESID 39 (A): -2.911 ----- -0.037 -0.194 -0.486 -0.869 RESID 40 (E): 2.034 ----- 0.234 1.322 -0.873 -0.308 RESID 41 (G): 1.201 ----- 3.359 0.919 ----- -0.387 RESID 43 (G): -3.385 ----- 2.262 -0.033 ----- 0.751 RESID 44 (N): -5.722 ----- -1.529 1.565 -0.045 -0.647 RESID 45 (R): 2.286 ----- -0.154 -1.183 3.735 0.230 RESID 46 (L): 5.659 ----- -0.574 0.492 -0.450 1.013 RESID 47 (C): -1.250 ----- 1.608 -3.125 4.212 0.425 RESID 48 (F): -4.399 ----- -2.695 1.557 3.122 0.128 RESID 49 (L): 3.023 ----- 0.086 -0.540 -2.607 0.277 RESID 50 (E): 0.291 ----- 2.154 2.289 -3.016 0.046 RESID 51 (S): -2.093 ----- 1.492 0.886 -0.187 -0.284 RESID 52 (T): 0.800 ----- -0.447 1.451 -0.776 -0.038 RESID 65 (C): -2.224 ----- 2.535 1.583 2.955 -0.132 RESID 66 (T): -5.491 ----- 6.898 -0.648 0.349 -0.442 RESID 67 (F): 1.167 ----- 0.328 -0.715 -0.901 0.329 RESID 68 (V): 2.362 ----- -1.807 -0.163 0.268 1.359 RESID 69 (L): -1.744 ----- -0.673 -1.428 0.353 -0.551 RESID 70 (E): 7.872 ----- -2.083 0.521 1.357 0.372 RESID 71 (Q): -6.631 ----- 1.083 -0.540 0.479 -0.283 RESID 72 (S): -0.662 ----- 0.400 -0.401 0.982 -0.408 RESID 73 (L): 1.531 ----- -1.936 -0.135 0.440 0.676 RESID 74 (S): 1.459 ----- 1.540 0.573 0.338 0.118 RESID 75 (V): -4.345 ----- -2.675 -0.066 -0.568 0.147 RESID 76 (R): -1.208 ----- 0.053 -0.729 -0.446 0.491 RESID 77 (A): 2.455 ----- -1.234 0.202 0.048 -0.291 RESID 78 (L): 1.080 ----- 2.252 0.626 -0.789 0.035 RESID 79 (Q): -0.553 ----- -0.493 -0.022 -1.127 0.156 RESID 80 (E): -0.487 ----- 0.911 0.147 -0.333 0.007 RESID 81 (M): 2.230 ----- -0.316 0.368 -0.353 -0.119 RESID 82 (L): 1.342 ----- 0.822 0.752 -0.904 0.608 RESID 83 (A): 0.027 ----- -0.380 -0.442 -0.203 -0.261 RESID 84 (N): 0.300 ----- 2.592 -0.965 0.575 -0.210 RESID 85 (T): 4.188 ----- 0.193 -0.141 1.359 0.466 RESID 86 (V): 3.090 ----- -2.285 -0.538 1.543 0.516 RESID 87 (E): 4.827 ----- -0.726 -1.321 -0.726 0.685 RESID 88 (K): 5.348 ----- 1.589 0.308 -0.773 0.085 RESID 89 (S): 2.973 ----- 3.122 1.108 -0.535 0.394 RESID 90 (E): -0.286 ----- -2.072 0.341 -0.218 -0.453 RESID 91 (G): 1.383 ----- 2.845 0.048 ----- -0.164 RESID 92 (Q): 3.101 ----- -2.431 0.410 0.571 -0.063 RESID 93 (V): 1.663 ----- -0.068 -1.607 0.999 0.538 RESID 94 (D): 6.264 ----- 0.454 0.373 0.822 0.249 RESID 95 (V): 5.701 ----- -0.054 2.319 -0.310 0.463 RESID 96 (E): 0.816 ----- 0.054 0.310 -0.819 -0.221 RESID 97 (K): 3.192 ----- 0.722 0.993 -0.246 -0.042 RESID 98 (W): 0.321 ----- 0.164 0.499 0.321 0.320 RESID 99 (K): -1.091 ----- -1.248 0.864 0.621 -0.162 RESID 100 (F): 0.220 ----- 1.667 -0.687 -0.275 0.147 RESID 101 (M): 1.435 ----- -0.125 0.974 -0.212 0.243 RESID 102 (M): 1.196 ----- 0.423 -1.733 -0.059 -0.326 RESID 103 (K): 0.946 ----- -1.560 -1.075 -0.279 -0.187 RESID 104 (T): -0.861 ----- 3.138 -1.544 0.234 -0.385 RESID 105 (A): 1.346 ----- -2.793 -0.480 0.040 0.014 RESID 106 (Q): 2.441 ----- 0.435 -0.032 -0.100 -0.107 RESID 107 (G): -0.450 ----- 3.070 0.553 ----- 0.091 RESID 108 (G): 1.063 ----- 1.519 -0.199 ----- 0.343 RESID 109 (G): -4.130 ----- 0.655 0.071 ----- -0.047 RESID 110 (H): -3.739 ----- -1.418 -0.621 -2.603 0.186 RESID 111 (R): 2.993 ----- -0.712 0.288 -1.906 -0.255 RESID 112 (T): 1.585 ----- 1.944 0.521 -0.576 0.163 RESID 113 (L): 4.270 ----- -0.952 1.861 -1.146 -0.278 RESID 114 (L): -3.445 ----- -1.351 -0.888 -1.732 -1.660 RESID 115 (Y): -2.201 ----- -0.266 1.738 0.044 0.111 RESID 116 (G): 2.706 ----- 4.180 -0.043 ----- 0.532 RESID 117 (H): 0.797 ----- 1.656 0.587 1.918 0.310 RESID 118 (A): -5.844 ----- -2.341 -1.077 2.068 0.480 RESID 120 (L): -4.172 ----- -1.354 3.321 -4.556 0.531 RESID 121 (L): -8.041 ----- -4.394 -0.871 0.659 -0.045 RESID 122 (R): -1.326 ----- 1.022 0.445 1.177 0.325 RESID 123 (H): 4.131 ----- 0.384 -0.204 1.339 1.189 RESID 124 (S): 2.502 ----- -0.088 0.211 -0.145 0.062 RESID 125 (Y): -0.641 ----- 4.102 0.315 0.191 1.261 RESID 126 (S): -2.196 ----- 0.423 -0.184 0.780 -1.054 RESID 127 (G): 3.859 ----- 2.141 0.498 ----- -0.207 RESID 128 (M): -0.231 ----- -1.806 -1.130 1.998 0.037 RESID 129 (Y): 2.209 ----- -2.945 1.477 -0.261 0.406 RESID 130 (L): -1.621 ----- 0.224 0.025 0.490 -0.678 RESID 131 (C): -0.714 ----- 4.537 -0.207 1.357 0.072 RESID 132 (C): -2.082 ----- -2.089 2.016 1.591 -0.105 RESID 133 (L): 3.415 ----- -3.302 0.158 -1.569 0.771 RESID 134 (S): -1.829 ----- 1.477 -0.511 1.308 -0.270 RESID 135 (T): -1.730 ----- -0.550 -0.226 -0.026 -0.182 RESID 136 (S): -4.451 ----- -1.489 -3.634 0.659 -0.539 RESID 137 (R): 6.846 ----- 0.016 -0.310 -0.178 1.065 RESID 138 (S): 13.780 ----- 1.330 3.101 -0.865 -0.738 RESID 140 (T): -2.698 ----- -0.059 -1.165 0.785 -0.194 RESID 141 (D): -4.131 ----- 0.306 -0.015 -1.837 0.032 RESID 142 (K): 0.932 ----- -0.432 0.378 -1.748 -0.056 RESID 143 (L): -1.587 ----- -0.360 -2.103 0.341 0.390 RESID 144 (A): 6.945 ----- -0.374 0.625 0.100 0.136 RESID 145 (F): 1.672 ----- 1.163 -0.493 1.408 -0.043 RESID 146 (D): -0.293 ----- 1.031 -0.007 -0.634 -0.373 RESID 147 (V): -3.036 ----- -1.518 -0.736 2.274 -0.313 RESID 148 (G): -1.495 ----- 2.843 1.561 ----- -0.243 RESID 149 (L): 1.509 ----- -4.519 -0.337 -1.899 0.215 RESID 150 (Q): -0.344 ----- 1.449 -0.313 0.130 0.497 RESID 151 (E): -3.105 ----- -0.653 0.739 0.863 0.337 RESID 152 (D): -1.135 ----- -0.870 -0.712 0.517 -0.215 RESID 153 (T): 3.062 ----- 1.467 -0.084 -0.387 -0.122 RESID 154 (T): -0.152 ----- -0.207 -1.349 0.688 0.069 RESID 155 (G): -5.914 ----- 2.328 -0.070 ----- -0.384 RESID 156 (E): -1.850 ----- -4.238 2.321 0.855 -0.106 RESID 157 (A): -4.991 ----- -0.442 0.425 0.451 -0.331 RESID 158 (C): -0.094 ----- 6.496 -0.397 1.014 -0.241 RESID 165 (A): -6.284 ----- -0.901 -1.683 1.296 -0.446 RESID 166 (S): -1.943 ----- 2.681 0.041 0.800 0.051 RESID 167 (K): 5.742 ----- -1.311 -1.683 -0.161 -0.372 RESID 168 (Q): -0.356 ----- 0.775 0.895 -0.458 0.552 RESID 169 (R): -2.289 ----- 0.882 -1.507 1.860 -0.891 RESID 170 (S): -0.627 ----- 0.950 0.471 1.230 -0.220 RESID 171 (E): -1.550 ----- -3.394 1.271 0.052 -0.063 RESID 172 (G): -2.252 ----- 3.108 0.545 ----- -0.328 RESID 173 (E): -1.902 ----- -2.801 -1.021 0.424 -0.063 RESID 174 (K): -0.716 ----- -1.357 0.280 1.435 -0.236 RESID 175 (V): -2.056 ----- 1.111 2.030 0.092 -0.667 RESID 176 (R): 0.187 ----- -1.168 0.904 -0.875 -0.707 RESID 177 (V): 0.096 ----- 0.343 0.862 0.116 0.311 RESID 179 (D): -1.270 ----- -1.238 -0.181 -0.676 -0.076 RESID 180 (D): -2.515 ----- -1.229 -0.540 1.369 -0.025 RESID 181 (L): -2.067 ----- -1.496 0.755 0.705 0.665 RESID 185 (S): 1.856 ----- 0.137 0.106 -0.350 0.321 RESID 186 (V): 2.319 ----- -0.028 0.330 -0.560 -0.179 RESID 187 (S): -3.240 ----- 1.705 0.010 -1.349 -1.083 RESID 188 (S): 0.770 ----- 2.047 1.138 2.069 0.323 RESID 189 (E): -0.468 ----- 0.374 0.464 0.350 -0.536 RESID 190 (R): -0.347 ----- -2.137 -0.249 -0.833 -0.474 RESID 191 (Y): -2.586 ----- -2.929 -1.285 -0.052 -0.116 RESID 192 (L): -1.009 ----- 0.764 2.894 0.766 -0.066 RESID 193 (H): 8.857 ----- 4.327 0.330 -0.232 1.363 RESID 194 (L): 1.338 ----- -4.999 -0.003 0.776 0.103 RESID 195 (S): -0.865 ----- 1.399 -0.482 0.307 0.055 RESID 196 (Y): -2.218 ----- -2.888 -0.135 1.225 -0.248 RESID 197 (G): 0.046 ----- 2.165 1.155 ----- -0.696 RESID 200 (S): -2.428 ----- 0.443 -0.418 0.476 -0.516 RESID 201 (W): 2.111 ----- -4.058 0.844 -0.323 0.035 RESID 202 (H): 2.779 ----- 0.573 0.183 -2.337 -0.127 RESID 203 (V): -0.836 ----- -1.668 -1.117 -0.171 -0.239 RESID 204 (D): 0.881 ----- -0.522 1.158 -2.080 0.914 RESID 205 (A): 0.134 ----- -3.431 -0.612 0.245 0.781 RESID 206 (A): 0.955 ----- 0.695 0.160 1.618 0.904 RESID 207 (F): 1.289 ----- 0.837 0.885 -0.706 0.425 RESID 208 (Q): 0.461 ----- -0.340 1.034 0.106 -1.147 RESID 209 (Q): -4.808 ----- -2.483 -0.503 0.490 -0.180 RESID 210 (T): 2.256 ----- 3.348 0.889 2.988 -1.625 RESID 211 (L): -0.110 ----- -4.191 0.243 -0.532 -0.103 RESID 212 (W): 0.318 ----- -0.077 0.369 -1.877 0.276 RESID 213 (S): 1.092 ----- 1.719 0.398 1.259 0.261 RESID 214 (V): -4.066 ----- -0.526 -0.438 0.768 -0.248 RESID 215 (A): -1.287 ----- 0.357 0.582 -0.090 0.178 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 175 Average Difference: 0.021 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.974 ppm Count: 175 Average Difference: -0.051 +/- 1.979 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 175 Average Difference: -0.144 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 163 Average Difference: -0.110 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 175 Average Difference: -0.024 +/- 0.492 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.197 0.804 RESID 13 (F): C 174.608 174.608 175.766 -1.158 RESID 13 (F): CA 56.445 56.445 56.078 0.367 RESID 13 (F): CB 41.650 41.650 42.094 -0.444 RESID 13 (F): H 8.209 8.209 8.272 -0.063 RESID 14 (L): N 122.475 122.475 123.708 -1.233 RESID 14 (L): C 175.630 175.630 176.017 -0.387 RESID 14 (L): CA 55.024 55.024 54.999 0.025 RESID 14 (L): CB 43.987 43.987 42.047 1.940 RESID 14 (L): H 8.264 8.264 9.024 -0.760 RESID 15 (R): N 121.510 121.510 122.510 -1.000 RESID 15 (R): C 175.630 175.630 177.159 -1.529 RESID 15 (R): CA 54.007 54.007 52.839 1.168 RESID 15 (R): CB 34.536 34.536 32.965 1.571 RESID 15 (R): H 8.653 8.653 8.210 0.443 RESID 16 (T): N 110.840 110.840 112.931 -2.091 RESID 16 (T): C 175.946 175.946 174.840 1.106 RESID 16 (T): CA 62.950 62.950 62.793 0.157 RESID 16 (T): CB 69.276 69.276 69.512 -0.236 RESID 16 (T): H 8.815 8.815 8.461 0.354 RESID 17 (D): N 114.036 114.036 118.126 -4.090 RESID 17 (D): C 175.686 175.686 175.021 0.665 RESID 17 (D): CA 57.735 57.735 56.890 0.845 RESID 17 (D): CB 39.928 39.928 40.296 -0.368 RESID 17 (D): H 9.241 9.241 8.757 0.484 RESID 18 (D): N 122.062 122.062 121.213 0.849 RESID 18 (D): C 175.946 175.946 175.611 0.335 RESID 18 (D): CA 56.214 56.214 54.789 1.425 RESID 18 (D): CB 40.985 40.985 41.400 -0.415 RESID 18 (D): H 8.035 8.035 7.508 0.527 RESID 19 (E): N 122.006 122.006 123.619 -1.613 RESID 19 (E): C 175.055 175.055 176.225 -1.170 RESID 19 (E): CA 55.262 55.262 56.640 -1.378 RESID 19 (E): CB 30.712 30.712 30.410 0.302 RESID 19 (E): H 8.274 8.274 8.586 -0.312 RESID 20 (V): N 118.214 118.214 121.681 -3.467 RESID 20 (V): C 176.855 176.855 173.737 3.118 RESID 20 (V): CA 59.054 59.054 59.122 -0.068 RESID 20 (V): CB 36.780 36.780 36.283 0.497 RESID 20 (V): H 9.779 9.779 9.115 0.664 RESID 21 (V): N 115.443 115.443 115.342 0.101 RESID 21 (V): C 173.830 173.830 174.261 -0.431 RESID 21 (V): CA 60.308 60.308 60.090 0.218 RESID 21 (V): CB 34.625 34.625 35.192 -0.567 RESID 21 (V): H 8.167 8.167 8.492 -0.325 RESID 22 (L): N 128.072 128.072 128.067 0.005 RESID 22 (L): C 174.858 174.858 176.073 -1.215 RESID 22 (L): CA 55.656 55.656 54.401 1.255 RESID 22 (L): CB 42.545 42.545 42.003 0.542 RESID 22 (L): H 10.103 10.103 8.894 1.209 RESID 23 (Q): N 120.609 120.609 122.790 -2.181 RESID 23 (Q): C 175.500 175.500 174.593 0.907 RESID 23 (Q): CA 53.710 53.710 54.323 -0.613 RESID 23 (Q): CB 33.697 33.697 33.562 0.135 RESID 23 (Q): H 9.119 9.119 8.750 0.369 RESID 24 (C): N 118.659 118.659 119.572 -0.913 RESID 24 (C): C 174.443 174.443 172.918 1.525 RESID 24 (C): CA 55.261 55.261 56.712 -1.451 RESID 24 (C): CB 30.302 30.302 30.265 0.037 RESID 24 (C): H 8.993 8.993 9.057 -0.064 RESID 25 (T): N 116.266 116.266 122.482 -6.216 RESID 25 (T): C 172.457 172.457 173.513 -1.056 RESID 25 (T): CA 61.858 61.858 63.036 -1.178 RESID 25 (T): CB 70.271 70.271 68.954 1.317 RESID 25 (T): H 8.480 8.480 8.500 -0.020 RESID 26 (A): N 129.739 129.739 130.890 -1.151 RESID 26 (A): C 172.717 172.717 175.232 -2.515 RESID 26 (A): CA 50.642 50.642 50.241 0.401 RESID 26 (A): CB 21.315 21.315 20.036 1.279 RESID 26 (A): H 8.590 8.590 8.705 -0.115 RESID 27 (T): N 116.574 116.574 118.983 -2.409 RESID 27 (T): C 173.181 173.181 173.786 -0.605 RESID 27 (T): CA 61.919 61.919 61.227 0.692 RESID 27 (T): CB 69.696 69.696 70.822 -1.126 RESID 27 (T): H 8.110 8.110 8.275 -0.165 RESID 28 (I): N 126.342 126.342 124.622 1.720 RESID 28 (I): C 173.793 173.793 174.458 -0.665 RESID 28 (I): CA 60.407 60.407 61.413 -1.006 RESID 28 (I): CB 39.536 39.536 40.305 -0.769 RESID 28 (I): H 8.483 8.483 8.884 -0.401 RESID 29 (H): N 126.364 126.364 124.570 1.794 RESID 29 (H): C 175.259 175.259 174.213 1.046 RESID 29 (H): CA 57.174 57.174 57.008 0.166 RESID 29 (H): CB 28.029 28.029 28.284 -0.255 RESID 29 (H): H 9.110 9.110 8.429 0.681 RESID 31 (E): N 120.962 120.962 119.177 1.785 RESID 31 (E): C 175.575 175.575 174.333 1.242 RESID 31 (E): CA 55.394 55.394 55.286 0.108 RESID 31 (E): CB 31.576 31.576 32.753 -1.177 RESID 31 (E): H 8.047 8.047 7.703 0.344 RESID 32 (Q): N 123.171 123.171 125.230 -2.059 RESID 32 (Q): C 175.185 175.185 174.630 0.555 RESID 32 (Q): CA 54.496 54.496 54.367 0.129 RESID 32 (Q): CB 30.054 30.054 31.605 -1.551 RESID 32 (Q): H 8.646 8.646 8.712 -0.066 RESID 33 (Q): N 123.530 123.530 120.943 2.587 RESID 33 (Q): C 175.667 175.667 173.519 2.148 RESID 33 (Q): CA 54.616 54.616 54.263 0.353 RESID 33 (Q): CB 31.748 31.748 32.675 -0.927 RESID 33 (Q): H 8.839 8.839 8.796 0.043 RESID 34 (K): N 124.601 124.601 120.732 3.869 RESID 34 (K): C 173.812 173.812 175.013 -1.201 RESID 34 (K): CA 55.755 55.755 55.248 0.506 RESID 34 (K): CB 32.712 32.712 35.189 -2.477 RESID 34 (K): H 8.589 8.589 8.398 0.191 RESID 35 (L): N 126.071 126.071 122.759 3.312 RESID 35 (L): C 175.445 175.445 175.445 0.000 RESID 35 (L): CA 53.347 53.347 52.980 0.367 RESID 35 (L): CB 44.943 44.943 46.107 -1.164 RESID 35 (L): H 8.794 8.794 8.432 0.362 RESID 36 (C): N 118.373 118.373 121.565 -3.192 RESID 36 (C): C 176.057 176.057 174.464 1.593 RESID 36 (C): CA 57.174 57.174 56.630 0.544 RESID 36 (C): CB 30.306 30.306 29.744 0.562 RESID 36 (C): H 9.042 9.042 8.796 0.246 RESID 37 (L): N 129.256 129.256 129.339 -0.083 RESID 37 (L): C 174.090 174.090 174.947 -0.857 RESID 37 (L): CA 56.349 56.349 55.565 0.784 RESID 37 (L): CB 42.689 42.689 42.288 0.401 RESID 37 (L): H 8.811 8.811 8.916 -0.105 RESID 38 (A): N 127.229 127.229 128.410 -1.181 RESID 38 (A): C 174.517 174.517 175.093 -0.576 RESID 38 (A): CA 50.609 50.609 49.413 1.196 RESID 38 (A): CB 24.141 24.141 22.346 1.795 RESID 38 (A): H 8.879 8.879 8.627 0.252 RESID 39 (A): N 117.076 117.076 120.057 -2.981 RESID 39 (A): C 174.665 174.665 174.621 0.044 RESID 39 (A): CA 51.500 51.500 51.590 -0.090 RESID 39 (A): CB 20.996 20.996 21.404 -0.408 RESID 39 (A): H 6.837 6.837 7.677 -0.840 RESID 40 (E): N 119.966 119.966 117.852 2.114 RESID 40 (E): C 176.205 176.205 175.967 0.238 RESID 40 (E): CA 55.950 55.950 54.441 1.509 RESID 40 (E): CB 31.836 31.836 32.236 -0.400 RESID 40 (E): H 8.413 8.413 8.509 -0.096 RESID 41 (G): N 108.646 108.646 106.764 1.882 RESID 41 (G): C 176.892 176.892 173.626 3.266 RESID 41 (G): CA 45.628 45.628 45.111 0.517 RESID 41 (G): H 8.463 8.463 8.786 -0.323 RESID 43 (G): N 109.557 109.557 109.819 -0.262 RESID 43 (G): C 176.465 176.465 174.550 1.915 RESID 43 (G): CA 45.397 45.397 45.878 -0.481 RESID 43 (G): H 8.510 8.510 8.899 -0.389 RESID 44 (N): N 116.850 116.850 121.618 -4.768 RESID 44 (N): C 173.830 173.830 175.358 -1.528 RESID 44 (N): CA 54.184 54.184 52.684 1.500 RESID 44 (N): CB 38.252 38.252 37.637 0.615 RESID 44 (N): H 8.028 8.028 8.621 -0.593 RESID 45 (R): N 118.226 118.226 114.442 3.784 RESID 45 (R): C 174.072 174.072 174.610 -0.538 RESID 45 (R): CA 56.077 56.077 57.278 -1.201 RESID 45 (R): CB 31.231 31.231 27.073 4.158 RESID 45 (R): H 7.759 7.759 7.470 0.289 RESID 46 (L): N 124.643 124.643 118.747 5.896 RESID 46 (L): C 176.447 176.447 176.957 -0.510 RESID 46 (L): CA 54.667 54.667 54.630 0.037 RESID 46 (L): CB 42.605 42.605 42.839 -0.234 RESID 46 (L): H 8.695 8.695 8.039 0.656 RESID 47 (C): N 119.241 119.241 120.433 -1.192 RESID 47 (C): C 176.651 176.651 174.752 1.899 RESID 47 (C): CA 55.885 55.885 60.737 -4.853 RESID 47 (C): CB 31.112 31.112 28.366 2.746 RESID 47 (C): H 9.007 9.007 8.467 0.540 RESID 48 (F): N 114.081 114.081 118.882 -4.801 RESID 48 (F): C 170.342 170.342 173.055 -2.713 RESID 48 (F): CA 57.405 57.405 55.699 1.706 RESID 48 (F): CB 43.263 43.263 40.200 3.063 RESID 48 (F): H 8.647 8.647 8.438 0.209 RESID 49 (L): N 122.287 122.287 119.216 3.071 RESID 49 (L): C 176.236 176.236 176.187 0.049 RESID 49 (L): CA 53.285 53.285 53.796 -0.511 RESID 49 (L): CB 42.907 42.907 45.480 -2.574 RESID 49 (L): H 9.108 9.108 8.849 0.259 RESID 50 (E): N 123.206 123.206 122.757 0.449 RESID 50 (E): C 177.671 177.671 175.491 2.180 RESID 50 (E): CA 57.084 57.084 54.584 2.500 RESID 50 (E): CB 30.123 30.123 33.055 -2.932 RESID 50 (E): H 8.834 8.834 8.741 0.093 RESID 51 (S): N 118.500 118.500 120.648 -2.148 RESID 51 (S): C 176.706 176.706 174.677 2.029 RESID 51 (S): CA 58.560 58.560 58.701 -0.141 RESID 51 (S): CB 63.979 63.979 64.350 -0.371 RESID 51 (S): H 8.461 8.461 8.871 -0.410 RESID 52 (T): N 116.205 116.205 116.368 -0.163 RESID 52 (T): C 174.808 174.808 174.879 -0.071 RESID 52 (T): CA 61.891 61.891 60.453 1.438 RESID 52 (T): CB 70.076 70.076 70.554 -0.478 RESID 52 (T): H 8.199 8.199 8.233 -0.034 RESID 65 (C): N 117.553 117.553 120.266 -2.713 RESID 65 (C): C 176.948 176.948 174.399 2.549 RESID 65 (C): CA 57.900 57.900 56.136 1.764 RESID 65 (C): CB 30.290 30.290 27.031 3.259 RESID 65 (C): H 7.539 7.539 7.682 -0.143 RESID 66 (T): N 113.614 113.614 119.320 -5.706 RESID 66 (T): C 180.325 180.325 173.410 6.915 RESID 66 (T): CA 63.399 63.399 63.439 -0.040 RESID 66 (T): CB 69.281 69.281 69.204 0.077 RESID 66 (T): H 6.851 6.851 7.273 -0.422 RESID 67 (F): N 126.248 126.248 125.227 1.021 RESID 67 (F): C 174.424 174.424 174.177 0.247 RESID 67 (F): CA 56.184 56.184 56.607 -0.423 RESID 67 (F): CB 43.291 43.291 44.399 -1.108 RESID 67 (F): H 9.603 9.603 9.362 0.241 RESID 68 (V): N 121.310 121.310 118.747 2.563 RESID 68 (V): C 173.719 173.719 175.464 -1.745 RESID 68 (V): CA 60.935 60.935 60.624 0.311 RESID 68 (V): CB 34.522 34.522 34.633 -0.111 RESID 68 (V): H 9.968 9.968 8.625 1.343 RESID 69 (L): N 127.011 127.011 128.313 -1.302 RESID 69 (L): C 177.152 177.152 177.930 -0.778 RESID 69 (L): CA 53.083 53.083 54.405 -1.322 RESID 69 (L): CB 39.652 39.652 39.370 0.282 RESID 69 (L): H 8.135 8.135 8.601 -0.466 RESID 70 (E): N 129.683 129.683 121.838 7.845 RESID 70 (E): C 174.869 174.869 176.988 -2.119 RESID 70 (E): CA 59.747 59.747 59.228 0.519 RESID 70 (E): CB 31.291 31.291 29.924 1.367 RESID 70 (E): H 8.654 8.654 8.270 0.384 RESID 71 (Q): N 110.287 110.287 116.966 -6.679 RESID 71 (Q): C 176.094 176.094 175.042 1.052 RESID 71 (Q): CA 54.030 54.030 54.482 -0.452 RESID 71 (Q): CB 33.112 33.112 32.559 0.553 RESID 71 (Q): H 7.318 7.318 7.651 -0.333 RESID 72 (S): N 116.205 116.205 117.998 -1.793 RESID 72 (S): C 174.035 174.035 173.274 0.761 RESID 72 (S): CA 58.132 58.132 58.484 -0.352 RESID 72 (S): CB 64.295 64.295 63.206 1.089 RESID 72 (S): H 8.380 8.380 8.808 -0.428 RESID 73 (L): N 127.858 127.858 126.085 1.773 RESID 73 (L): C 173.701 173.701 175.574 -1.873 RESID 73 (L): CA 53.347 53.347 53.216 0.131 RESID 73 (L): CB 45.926 45.926 45.396 0.530 RESID 73 (L): H 9.532 9.532 8.950 0.582 RESID 74 (S): N 115.724 115.724 114.965 0.759 RESID 74 (S): C 177.541 177.541 175.825 1.716 RESID 74 (S): CA 57.905 57.905 57.915 -0.010 RESID 74 (S): CB 63.901 63.901 63.852 0.049 RESID 74 (S): H 8.240 8.240 8.092 0.148 RESID 75 (V): N 122.994 122.994 124.928 -1.934 RESID 75 (V): C 174.610 174.610 177.746 -3.136 RESID 75 (V): CA 67.104 67.104 67.099 0.005 RESID 75 (V): CB 30.953 30.953 31.176 -0.223 RESID 75 (V): H 9.056 9.056 8.990 0.066 RESID 76 (R): N 119.193 119.193 120.384 -1.191 RESID 76 (R): C 178.228 178.228 178.381 -0.153 RESID 76 (R): CA 59.087 59.087 59.491 -0.404 RESID 76 (R): CB 29.280 29.280 29.867 -0.587 RESID 76 (R): H 8.137 8.137 8.413 -0.276 RESID 77 (A): N 122.977 122.977 121.697 1.280 RESID 77 (A): C 178.506 178.506 179.556 -1.050 RESID 77 (A): CA 54.926 54.926 54.804 0.121 RESID 77 (A): CB 18.231 18.231 18.336 -0.105 RESID 77 (A): H 7.699 7.699 7.519 0.180 RESID 78 (L): N 121.115 121.115 120.244 0.871 RESID 78 (L): C 180.640 180.640 178.457 2.183 RESID 78 (L): CA 57.985 57.985 57.235 0.750 RESID 78 (L): CB 40.522 40.522 41.272 -0.750 RESID 78 (L): H 8.303 8.303 8.255 0.048 RESID 79 (Q): N 116.873 116.873 117.373 -0.500 RESID 79 (Q): C 177.875 177.875 178.348 -0.473 RESID 79 (Q): CA 59.069 59.069 59.139 -0.070 RESID 79 (Q): CB 27.254 27.254 28.374 -1.120 RESID 79 (Q): H 8.390 8.390 8.255 0.135 RESID 80 (E): N 120.455 120.455 120.970 -0.515 RESID 80 (E): C 179.749 179.749 178.886 0.863 RESID 80 (E): CA 59.413 59.413 59.289 0.124 RESID 80 (E): CB 29.142 29.142 29.489 -0.347 RESID 80 (E): H 7.942 7.942 7.901 0.041 RESID 81 (M): N 120.541 120.541 118.294 2.247 RESID 81 (M): C 178.599 178.599 178.935 -0.336 RESID 81 (M): CA 59.665 59.665 59.298 0.367 RESID 81 (M): CB 32.534 32.534 32.866 -0.332 RESID 81 (M): H 7.870 7.870 8.074 -0.204 RESID 82 (L): N 119.662 119.662 119.027 0.635 RESID 82 (L): C 179.638 179.638 179.130 0.508 RESID 82 (L): CA 57.669 57.669 57.154 0.515 RESID 82 (L): CB 40.783 40.783 41.645 -0.862 RESID 82 (L): H 8.488 8.488 7.949 0.539 RESID 83 (A): N 120.827 120.827 121.105 -0.278 RESID 83 (A): C 179.323 179.323 179.868 -0.545 RESID 83 (A): CA 54.073 54.073 54.850 -0.777 RESID 83 (A): CB 18.326 18.326 18.231 0.095 RESID 83 (A): H 7.704 7.704 8.166 -0.462 RESID 84 (N): N 115.853 115.853 115.050 0.803 RESID 84 (N): C 178.944 178.944 176.230 2.714 RESID 84 (N): CA 54.167 54.167 55.422 -1.255 RESID 84 (N): CB 39.465 39.465 38.656 0.809 RESID 84 (N): H 7.729 7.729 7.949 -0.220 RESID 85 (T): N 112.611 112.611 109.847 2.764 RESID 85 (T): C 175.569 175.569 175.124 0.445 RESID 85 (T): CA 63.086 63.086 62.986 0.100 RESID 85 (T): CB 70.071 70.071 68.793 1.278 RESID 85 (T): H 7.698 7.698 7.257 0.441 RESID 86 (V): N 121.812 121.812 120.297 1.515 RESID 86 (V): C 174.573 174.573 176.213 -1.640 RESID 86 (V): CA 62.811 62.811 64.206 -1.395 RESID 86 (V): CB 32.730 32.730 31.837 0.893 RESID 86 (V): H 7.874 7.874 7.290 0.584 RESID 87 (E): N 124.330 124.330 120.280 4.050 RESID 87 (E): C 176.280 176.280 175.509 0.771 RESID 87 (E): CA 56.877 56.877 55.334 1.543 RESID 87 (E): CB 29.852 29.852 31.274 -1.422 RESID 87 (E): H 8.403 8.403 7.754 0.649 RESID 88 (K): N 122.065 122.065 125.469 -3.404 RESID 88 (K): C 176.966 176.966 176.185 0.781 RESID 88 (K): CA 56.799 56.799 56.929 -0.130 RESID 88 (K): CB 32.597 32.597 31.420 1.177 RESID 88 (K): H 8.330 8.330 8.671 -0.341 RESID 89 (S): N 116.192 116.192 119.101 -2.909 RESID 89 (S): C 176.865 176.865 174.401 2.464 RESID 89 (S): CA 59.008 59.008 58.097 0.911 RESID 89 (S): CB 63.765 63.765 64.328 -0.563 RESID 89 (S): H 8.247 8.247 8.593 -0.346 RESID 90 (E): N 122.006 122.006 122.055 -0.049 RESID 90 (E): C 174.702 174.702 176.450 -1.748 RESID 90 (E): CA 57.231 57.231 56.842 0.389 RESID 90 (E): CB 29.442 29.442 29.274 0.168 RESID 90 (E): H 8.560 8.560 8.404 0.156 RESID 91 (G): N 110.052 110.052 106.890 3.162 RESID 91 (G): C 177.170 177.170 173.852 3.318 RESID 91 (G): CA 45.634 45.634 44.766 0.868 RESID 91 (G): H 8.358 8.358 8.209 0.149 RESID 92 (Q): N 120.053 120.053 121.581 -1.528 RESID 92 (Q): C 173.905 173.905 175.169 -1.264 RESID 92 (Q): CA 55.261 55.261 55.378 -0.117 RESID 92 (Q): CB 29.573 29.573 28.252 1.321 RESID 92 (Q): H 8.075 8.075 8.350 -0.275 RESID 93 (V): N 123.434 123.434 121.788 1.646 RESID 93 (V): C 175.667 175.667 174.495 1.172 RESID 93 (V): CA 62.914 62.914 59.528 3.386 RESID 93 (V): CB 32.629 32.629 34.848 -2.219 RESID 93 (V): H 8.370 8.370 7.622 0.748 RESID 94 (D): N 125.761 125.761 120.258 5.503 RESID 94 (D): C 175.704 175.704 176.484 -0.780 RESID 94 (D): CA 53.743 53.743 54.128 -0.385 RESID 94 (D): CB 40.771 40.771 39.150 1.621 RESID 94 (D): H 8.550 8.550 8.574 -0.024 RESID 95 (V): N 125.064 125.064 115.452 9.612 RESID 95 (V): C 176.465 176.465 176.628 -0.163 RESID 95 (V): CA 65.487 65.487 63.657 1.829 RESID 95 (V): CB 31.773 31.773 31.613 0.160 RESID 95 (V): H 8.300 8.300 7.533 0.767 RESID 96 (E): N 120.880 120.880 121.860 -0.980 RESID 96 (E): C 177.523 177.523 176.960 0.563 RESID 96 (E): CA 59.157 59.157 58.548 0.609 RESID 96 (E): CB 28.575 28.575 29.247 -0.672 RESID 96 (E): H 8.297 8.297 8.612 -0.315 RESID 97 (K): N 121.943 121.943 117.456 4.487 RESID 97 (K): C 179.434 179.434 178.658 0.776 RESID 97 (K): CA 59.186 59.186 57.494 1.692 RESID 97 (K): CB 32.036 32.036 32.160 -0.124 RESID 97 (K): H 7.979 7.979 7.846 0.133 RESID 98 (W): N 121.420 121.420 118.902 2.518 RESID 98 (W): C 178.673 178.673 177.171 1.502 RESID 98 (W): CA 60.176 60.176 58.503 1.673 RESID 98 (W): CB 29.340 29.340 28.649 0.691 RESID 98 (W): H 8.202 8.202 8.142 0.060 RESID 99 (K): N 118.236 118.236 120.501 -2.265 RESID 99 (K): C 177.374 177.374 178.782 -1.408 RESID 99 (K): CA 59.812 59.812 58.682 1.130 RESID 99 (K): CB 32.042 32.042 30.898 1.144 RESID 99 (K): H 8.346 8.346 7.522 0.824 RESID 100 (F): N 120.365 120.365 120.782 -0.417 RESID 100 (F): C 179.193 179.193 177.370 1.823 RESID 100 (F): CA 60.902 60.902 61.272 -0.370 RESID 100 (F): CB 38.875 38.875 39.327 -0.452 RESID 100 (F): H 7.916 7.916 7.460 0.456 RESID 101 (M): N 121.837 121.837 121.137 0.700 RESID 101 (M): C 178.172 178.172 178.290 -0.118 RESID 101 (M): CA 58.625 58.625 59.283 -0.658 RESID 101 (M): CB 32.081 32.081 33.012 -0.931 RESID 101 (M): H 8.393 8.393 8.275 0.118 RESID 102 (M): N 119.901 119.901 117.221 2.680 RESID 102 (M): C 178.655 178.655 178.381 0.274 RESID 102 (M): CA 57.867 57.867 57.064 0.803 RESID 102 (M): CB 32.414 32.414 31.402 1.012 RESID 102 (M): H 8.174 8.174 8.524 -0.350 RESID 103 (K): N 120.555 120.555 120.435 0.120 RESID 103 (K): C 177.857 177.857 179.097 -1.240 RESID 103 (K): CA 58.592 58.592 59.897 -1.305 RESID 103 (K): CB 31.816 31.816 32.292 -0.476 RESID 103 (K): H 7.899 7.899 8.085 -0.186 RESID 104 (T): N 115.450 115.450 112.649 2.801 RESID 104 (T): C 179.267 179.267 176.487 2.780 RESID 104 (T): CA 64.914 64.914 65.500 -0.586 RESID 104 (T): CB 69.103 69.103 68.175 0.928 RESID 104 (T): H 7.895 7.895 7.924 -0.029 RESID 105 (A): N 124.862 124.862 122.670 2.192 RESID 105 (A): C 176.057 176.057 179.134 -3.077 RESID 105 (A): CA 54.106 54.106 54.459 -0.353 RESID 105 (A): CB 18.493 18.493 18.064 0.429 RESID 105 (A): H 7.896 7.896 7.825 0.071 RESID 106 (Q): N 117.285 117.285 117.717 -0.432 RESID 106 (Q): C 178.655 178.655 177.400 1.255 RESID 106 (Q): CA 56.913 56.913 57.229 -0.316 RESID 106 (Q): CB 29.148 29.148 29.502 -0.354 RESID 106 (Q): H 7.944 7.944 8.030 -0.086 RESID 107 (G): N 107.494 107.494 106.848 0.646 RESID 107 (G): C 177.597 177.597 174.882 2.715 RESID 107 (G): CA 45.975 45.975 45.267 0.708 RESID 107 (G): H 7.852 7.852 7.874 -0.022 RESID 108 (G): N 109.642 109.642 111.310 -1.668 RESID 108 (G): C 174.740 174.740 174.532 0.208 RESID 108 (G): CA 45.151 45.151 46.128 -0.977 RESID 108 (G): H 8.313 8.313 8.345 -0.032 RESID 109 (G): N 108.058 108.058 108.889 -0.831 RESID 109 (G): C 174.313 174.313 172.239 2.074 RESID 109 (G): CA 44.659 44.659 44.374 0.285 RESID 109 (G): H 8.059 8.059 7.925 0.134 RESID 110 (H): N 118.432 118.432 117.728 0.704 RESID 110 (H): C 173.348 173.348 174.776 -1.428 RESID 110 (H): CA 55.590 55.590 55.217 0.373 RESID 110 (H): CB 28.502 28.502 31.972 -3.470 RESID 110 (H): H 8.261 8.261 8.111 0.150 RESID 111 (R): N 122.052 122.052 118.710 3.342 RESID 111 (R): C 174.908 174.908 174.970 -0.062 RESID 111 (R): CA 55.233 55.233 55.131 0.102 RESID 111 (R): CB 31.125 31.125 32.723 -1.598 RESID 111 (R): H 8.597 8.597 8.914 -0.317 RESID 112 (T): N 120.248 120.248 118.152 2.096 RESID 112 (T): C 176.447 176.447 174.585 1.862 RESID 112 (T): CA 63.723 63.723 63.148 0.575 RESID 112 (T): CB 68.984 68.984 69.396 -0.412 RESID 112 (T): H 8.577 8.577 8.408 0.169 RESID 113 (L): N 130.382 130.382 126.386 3.996 RESID 113 (L): C 174.294 174.294 175.325 -1.031 RESID 113 (L): CA 56.791 56.791 54.850 1.941 RESID 113 (L): CB 41.705 41.705 42.770 -1.065 RESID 113 (L): H 8.515 8.515 8.806 -0.291 RESID 114 (L): N 118.829 118.829 122.230 -3.401 RESID 114 (L): C 175.278 175.278 176.669 -1.391 RESID 114 (L): CA 51.667 51.667 52.570 -0.903 RESID 114 (L): CB 42.454 42.454 44.143 -1.689 RESID 114 (L): H 6.454 6.454 8.128 -1.674 RESID 115 (Y): N 119.059 119.059 121.412 -2.353 RESID 115 (Y): C 177.152 177.152 177.316 -0.164 RESID 115 (Y): CA 62.452 62.452 60.658 1.794 RESID 115 (Y): CB 38.058 38.058 37.918 0.140 RESID 115 (Y): H 8.797 8.797 8.710 0.087 RESID 116 (G): N 115.795 115.795 113.346 2.449 RESID 116 (G): C 178.061 178.061 173.939 4.122 RESID 116 (G): CA 45.100 45.100 45.076 0.024 RESID 116 (G): H 9.672 9.672 9.138 0.534 RESID 117 (H): N 122.193 122.193 121.594 0.599 RESID 117 (H): C 175.463 175.463 173.828 1.635 RESID 117 (H): CA 56.119 56.119 55.782 0.336 RESID 117 (H): CB 32.293 32.293 30.303 1.990 RESID 117 (H): H 8.113 8.113 7.842 0.271 RESID 118 (A): N 120.893 120.893 126.658 -5.765 RESID 118 (A): C 173.775 173.775 176.141 -2.366 RESID 118 (A): CA 50.378 50.378 51.417 -1.040 RESID 118 (A): CB 21.646 21.646 19.565 2.081 RESID 118 (A): H 9.458 9.458 8.961 0.497 RESID 120 (L): N 119.631 119.631 124.201 -4.570 RESID 120 (L): C 173.367 173.367 174.760 -1.393 RESID 120 (L): CA 56.217 56.217 52.904 3.313 RESID 120 (L): CB 39.519 39.519 43.970 -4.451 RESID 120 (L): H 8.746 8.746 8.279 0.467 RESID 121 (L): N 118.900 118.900 127.063 -8.163 RESID 121 (L): C 171.400 171.400 175.751 -4.351 RESID 121 (L): CA 52.852 52.852 53.714 -0.862 RESID 121 (L): CB 43.452 43.452 42.752 0.700 RESID 121 (L): H 8.590 8.590 8.672 -0.082 RESID 122 (R): N 123.588 123.588 125.004 -1.416 RESID 122 (R): C 176.465 176.465 175.425 1.040 RESID 122 (R): CA 54.403 54.403 53.964 0.439 RESID 122 (R): CB 32.897 32.897 31.691 1.206 RESID 122 (R): H 9.077 9.077 8.835 0.242 RESID 123 (H): N 131.440 131.440 127.409 4.031 RESID 123 (H): C 175.704 175.704 175.388 0.316 RESID 123 (H): CA 56.637 56.637 56.747 -0.110 RESID 123 (H): CB 31.261 31.261 30.103 1.158 RESID 123 (H): H 9.622 9.622 8.447 1.175 RESID 124 (S): N 127.024 127.024 124.428 2.596 RESID 124 (S): C 175.686 175.686 175.761 -0.075 RESID 124 (S): CA 62.010 62.010 61.032 0.978 RESID 124 (S): CB 62.912 62.912 62.808 0.104 RESID 124 (S): H 7.840 7.840 7.797 0.043 RESID 125 (Y): N 119.708 119.708 120.793 -1.085 RESID 125 (Y): C 180.696 180.696 176.874 3.822 RESID 125 (Y): CA 60.903 60.903 60.538 0.366 RESID 125 (Y): CB 38.744 38.744 38.526 0.218 RESID 125 (Y): H 8.746 8.746 7.465 1.281 RESID 126 (S): N 110.333 110.333 113.767 -3.434 RESID 126 (S): C 176.543 176.543 176.110 0.433 RESID 126 (S): CA 59.366 59.366 58.818 0.548 RESID 126 (S): CB 65.282 65.282 64.613 0.669 RESID 126 (S): H 7.004 7.004 8.080 -1.076 RESID 127 (G): N 113.322 113.322 111.074 2.248 RESID 127 (G): C 176.428 176.428 174.260 2.168 RESID 127 (G): CA 46.064 46.064 45.525 0.539 RESID 127 (G): H 8.181 8.181 8.446 -0.265 RESID 128 (M): N 118.598 118.598 119.209 -0.611 RESID 128 (M): C 173.200 173.200 175.110 -1.910 RESID 128 (M): CA 55.429 55.429 56.433 -1.004 RESID 128 (M): CB 35.988 35.988 34.160 1.828 RESID 128 (M): H 7.551 7.551 7.406 0.145 RESID 129 (Y): N 116.715 116.715 114.545 2.170 RESID 129 (Y): C 172.884 172.884 175.820 -2.936 RESID 129 (Y): CA 58.658 58.658 57.153 1.505 RESID 129 (Y): CB 40.914 40.914 41.217 -0.303 RESID 129 (Y): H 8.923 8.923 8.371 0.552 RESID 130 (L): N 123.061 123.061 124.976 -1.915 RESID 130 (L): C 176.677 176.677 176.480 0.197 RESID 130 (L): CA 56.311 56.311 56.280 0.031 RESID 130 (L): CB 42.909 42.909 42.289 0.620 RESID 130 (L): H 8.236 8.236 9.034 -0.797 RESID 131 (C): N 126.618 126.618 127.602 -0.984 RESID 131 (C): C 177.616 177.616 172.978 4.638 RESID 131 (C): CA 57.028 57.028 57.446 -0.418 RESID 131 (C): CB 32.339 32.339 31.497 0.842 RESID 131 (C): H 9.516 9.516 9.463 0.053 RESID 132 (C): N 124.860 124.860 127.341 -2.481 RESID 132 (C): C 172.309 172.309 174.383 -2.074 RESID 132 (C): CA 59.436 59.436 57.677 1.759 RESID 132 (C): CB 27.383 27.383 26.272 1.111 RESID 132 (C): H 8.142 8.142 8.182 -0.040 RESID 133 (L): N 131.382 131.382 128.582 2.800 RESID 133 (L): C 174.035 174.035 177.511 -3.476 RESID 133 (L): CA 54.799 54.799 54.459 0.340 RESID 133 (L): CB 41.109 41.109 42.509 -1.400 RESID 133 (L): H 9.008 9.008 8.164 0.844 RESID 134 (S): N 112.103 112.103 113.884 -1.781 RESID 134 (S): C 175.519 175.519 174.276 1.243 RESID 134 (S): CA 58.320 58.320 58.030 0.290 RESID 134 (S): CB 63.979 63.979 62.761 1.218 RESID 134 (S): H 8.229 8.229 8.481 -0.252 RESID 135 (T): N 111.693 111.693 112.354 -0.661 RESID 135 (T): C 174.535 174.535 175.055 -0.520 RESID 135 (T): CA 60.703 60.703 60.798 -0.095 RESID 135 (T): CB 70.624 70.624 70.427 0.197 RESID 135 (T): H 7.292 7.292 7.530 -0.238 RESID 136 (S): N 117.260 117.260 122.680 -5.420 RESID 136 (S): C 173.478 173.478 175.035 -1.557 RESID 136 (S): CA 57.537 57.537 61.839 -4.302 RESID 136 (S): CB 64.593 64.593 63.504 1.089 RESID 136 (S): H 8.544 8.544 9.146 -0.602 RESID 137 (R): N 124.804 124.804 114.969 9.835 RESID 137 (R): C 175.000 175.000 176.387 -1.387 RESID 137 (R): CA 56.922 56.922 56.510 0.412 RESID 137 (R): CB 30.733 30.733 32.269 -1.536 RESID 137 (R): H 9.231 9.231 7.676 1.555 RESID 138 (S): N 126.225 126.225 112.302 13.923 RESID 138 (S): C 175.871 175.871 174.776 1.095 RESID 138 (S): CA 61.891 61.891 59.406 2.485 RESID 138 (S): CB 62.730 62.730 63.696 -0.966 RESID 138 (S): H 7.891 7.891 8.371 -0.480 RESID 140 (T): N 114.799 114.799 117.929 -3.130 RESID 140 (T): C 173.756 173.756 172.539 1.217 RESID 140 (T): CA 62.895 62.895 61.664 1.231 RESID 140 (T): CB 69.332 69.332 69.777 -0.445 RESID 140 (T): H 8.168 8.168 7.595 0.573 RESID 141 (D): N 121.772 121.772 124.130 -2.358 RESID 141 (D): C 174.795 174.795 175.311 -0.516 RESID 141 (D): CA 54.001 54.001 53.654 0.347 RESID 141 (D): CB 40.914 40.914 42.145 -1.231 RESID 141 (D): H 8.049 8.049 8.703 -0.654 RESID 142 (K): N 121.585 121.585 123.175 -1.590 RESID 142 (K): C 176.274 176.274 176.898 -0.624 RESID 142 (K): CA 57.106 57.106 54.820 2.286 RESID 142 (K): CB 31.369 31.369 33.896 -2.527 RESID 142 (K): H 8.376 8.376 8.134 0.242 RESID 143 (L): N 119.604 119.604 120.838 -1.234 RESID 143 (L): C 176.798 176.798 177.358 -0.560 RESID 143 (L): CA 55.261 55.261 56.678 -1.417 RESID 143 (L): CB 41.487 41.487 40.788 0.700 RESID 143 (L): H 8.262 8.262 8.206 0.056 RESID 144 (A): N 123.881 123.881 118.667 5.214 RESID 144 (A): C 176.410 176.410 177.246 -0.836 RESID 144 (A): CA 51.335 51.335 52.640 -1.305 RESID 144 (A): CB 20.924 20.924 19.388 1.536 RESID 144 (A): H 7.614 7.614 7.758 -0.144 RESID 145 (F): N 120.083 120.083 119.136 0.947 RESID 145 (F): C 176.948 176.948 175.577 1.371 RESID 145 (F): CA 55.872 55.872 56.919 -1.047 RESID 145 (F): CB 42.468 42.468 41.202 1.266 RESID 145 (F): H 8.647 8.647 8.502 0.145 RESID 146 (D): N 119.893 119.893 119.924 -0.031 RESID 146 (D): C 175.519 175.519 174.655 0.864 RESID 146 (D): CA 54.679 54.679 54.403 0.276 RESID 146 (D): CB 42.169 42.169 43.220 -1.051 RESID 146 (D): H 8.692 8.692 8.885 -0.193 RESID 147 (V): N 118.800 118.800 122.158 -3.358 RESID 147 (V): C 174.053 174.053 175.568 -1.515 RESID 147 (V): CA 60.671 60.671 61.383 -0.712 RESID 147 (V): CB 35.326 35.326 32.895 2.431 RESID 147 (V): H 8.224 8.224 8.510 -0.286 RESID 148 (G): N 113.226 113.226 114.747 -1.521 RESID 148 (G): C 175.141 175.141 172.299 2.842 RESID 148 (G): CA 45.384 45.384 43.748 1.636 RESID 148 (G): H 8.594 8.594 8.817 -0.223 RESID 149 (L): N 120.880 120.880 119.422 1.458 RESID 149 (L): C 170.973 170.973 176.004 -5.031 RESID 149 (L): CA 53.299 53.299 53.670 -0.371 RESID 149 (L): CB 43.938 43.938 45.606 -1.668 RESID 149 (L): H 8.303 8.303 8.084 0.219 RESID 150 (Q): N 118.978 118.978 120.060 -1.082 RESID 150 (Q): C 177.133 177.133 175.991 1.142 RESID 150 (Q): CA 54.723 54.723 55.102 -0.380 RESID 150 (Q): CB 32.690 32.690 32.438 0.252 RESID 150 (Q): H 9.115 9.115 8.698 0.417 RESID 151 (E): N 121.344 121.344 124.568 -3.224 RESID 151 (E): C 175.333 175.333 176.081 -0.748 RESID 151 (E): CA 59.140 59.140 58.625 0.515 RESID 151 (E): CB 30.735 30.735 29.910 0.825 RESID 151 (E): H 9.142 9.142 8.842 0.300 RESID 152 (D): N 117.494 117.494 118.476 -0.982 RESID 152 (D): C 176.391 176.391 176.206 0.185 RESID 152 (D): CA 54.139 54.139 54.176 -0.037 RESID 152 (D): CB 41.920 41.920 41.704 0.216 RESID 152 (D): H 8.023 8.023 8.027 -0.004 RESID 153 (T): N 111.969 111.969 108.166 3.803 RESID 153 (T): C 175.964 175.964 174.819 1.145 RESID 153 (T): CA 61.894 61.894 62.026 -0.132 RESID 153 (T): CB 68.903 68.903 69.479 -0.576 RESID 153 (T): H 7.985 7.985 8.049 -0.064 RESID 154 (T): N 113.978 113.978 113.952 0.026 RESID 154 (T): C 175.000 175.000 175.184 -0.184 RESID 154 (T): CA 62.359 62.359 63.478 -1.119 RESID 154 (T): CB 69.210 69.210 68.738 0.472 RESID 154 (T): H 7.790 7.790 7.629 0.161 RESID 155 (G): N 108.411 108.411 113.824 -5.413 RESID 155 (G): C 174.702 174.702 172.594 2.108 RESID 155 (G): CA 44.737 44.737 44.755 -0.018 RESID 155 (G): H 7.639 7.639 8.054 -0.415 RESID 156 (E): N 118.666 118.666 120.514 -1.848 RESID 156 (E): C 173.571 173.571 177.898 -4.327 RESID 156 (E): CA 59.352 59.352 57.129 2.223 RESID 156 (E): CB 31.248 31.248 30.360 0.888 RESID 156 (E): H 8.606 8.606 8.709 -0.103 RESID 157 (A): N 118.664 118.664 123.631 -4.967 RESID 157 (A): C 177.727 177.727 178.453 -0.726 RESID 157 (A): CA 55.063 55.063 54.853 0.210 RESID 157 (A): CB 18.856 18.856 18.099 0.757 RESID 157 (A): H 8.159 8.159 8.559 -0.400 RESID 158 (C): N 114.681 114.681 115.157 -0.476 RESID 158 (C): C 179.972 179.972 173.423 6.549 RESID 158 (C): CA 57.585 57.585 58.042 -0.457 RESID 158 (C): CB 27.977 27.977 26.082 1.895 RESID 158 (C): H 7.973 7.973 8.326 -0.353 RESID 165 (A): N 122.416 122.416 127.859 -5.443 RESID 165 (A): C 176.743 176.743 177.907 -1.164 RESID 165 (A): CA 52.390 52.390 53.674 -1.284 RESID 165 (A): CB 20.486 20.486 19.285 1.202 RESID 165 (A): H 8.190 8.190 8.590 -0.400 RESID 166 (S): N 111.681 111.681 113.089 -1.408 RESID 166 (S): C 176.876 176.876 174.094 2.782 RESID 166 (S): CA 56.863 56.863 57.199 -0.336 RESID 166 (S): CB 65.738 65.738 64.482 1.256 RESID 166 (S): H 7.690 7.690 7.683 0.007 RESID 167 (K): N 121.655 121.655 119.756 1.899 RESID 167 (K): C 175.241 175.241 177.369 -2.128 RESID 167 (K): CA 55.297 55.297 57.251 -1.954 RESID 167 (K): CB 31.364 31.364 32.534 -1.170 RESID 167 (K): H 8.230 8.230 8.395 -0.165 RESID 168 (Q): N 117.832 117.832 118.249 -0.417 RESID 168 (Q): C 176.836 176.836 176.123 0.713 RESID 168 (Q): CA 57.366 57.366 57.123 0.243 RESID 168 (Q): CB 28.979 28.979 28.508 0.471 RESID 168 (Q): H 8.134 8.134 8.110 0.024 RESID 169 (R): N 117.052 117.052 119.431 -2.379 RESID 169 (R): C 175.946 175.946 175.505 0.441 RESID 169 (R): CA 52.885 52.885 54.821 -1.936 RESID 169 (R): CB 32.795 32.795 30.329 2.466 RESID 169 (R): H 7.209 7.209 7.858 -0.649 RESID 170 (S): N 114.335 114.335 113.962 0.373 RESID 170 (S): C 174.387 174.387 173.607 0.780 RESID 170 (S): CA 56.976 56.976 56.358 0.618 RESID 170 (S): CB 66.348 66.348 65.608 0.740 RESID 170 (S): H 8.279 8.279 8.396 -0.117 RESID 171 (E): N 121.428 121.428 122.782 -1.354 RESID 171 (E): C 173.293 173.293 177.046 -3.753 RESID 171 (E): CA 58.658 58.658 57.268 1.390 RESID 171 (E): CB 28.693 28.693 28.741 -0.048 RESID 171 (E): H 8.540 8.540 8.615 -0.075 RESID 172 (G): N 113.162 113.162 114.532 -1.370 RESID 172 (G): C 177.504 177.504 174.376 3.128 RESID 172 (G): CA 45.452 45.452 45.008 0.444 RESID 172 (G): H 8.676 8.676 9.075 -0.399 RESID 173 (E): N 119.545 119.545 121.166 -1.621 RESID 173 (E): C 173.311 173.311 176.099 -2.788 RESID 173 (E): CA 55.689 55.689 56.200 -0.511 RESID 173 (E): CB 31.204 31.204 30.944 0.260 RESID 173 (E): H 7.805 7.805 7.782 0.023 RESID 174 (K): N 120.834 120.834 121.056 -0.222 RESID 174 (K): C 175.352 175.352 176.669 -1.317 RESID 174 (K): CA 57.207 57.207 57.028 0.179 RESID 174 (K): CB 34.185 34.185 32.785 1.400 RESID 174 (K): H 8.215 8.215 8.461 -0.246 RESID 175 (V): N 122.529 122.529 123.958 -1.429 RESID 175 (V): C 176.595 176.595 175.327 1.268 RESID 175 (V): CA 63.046 63.046 61.734 1.312 RESID 175 (V): CB 31.265 31.265 31.589 -0.324 RESID 175 (V): H 7.914 7.914 8.537 -0.623 RESID 176 (R): N 127.622 127.622 127.635 -0.013 RESID 176 (R): C 175.742 175.742 177.008 -1.266 RESID 176 (R): CA 55.767 55.767 55.272 0.495 RESID 176 (R): CB 30.480 30.480 31.166 -0.686 RESID 176 (R): H 7.570 7.570 8.222 -0.652 RESID 177 (V): N 122.521 122.521 122.396 0.125 RESID 177 (V): C 177.523 177.523 177.334 0.189 RESID 177 (V): CA 65.322 65.322 64.299 1.024 RESID 177 (V): CB 31.431 31.431 31.226 0.205 RESID 177 (V): H 8.276 8.276 7.939 0.337 RESID 179 (D): N 122.577 122.577 124.116 -1.539 RESID 179 (D): C 174.554 174.554 175.670 -1.116 RESID 179 (D): CA 54.687 54.687 55.536 -0.849 RESID 179 (D): CB 40.417 40.417 41.427 -1.010 RESID 179 (D): H 7.848 7.848 7.896 -0.048 RESID 180 (D): N 121.916 121.916 124.068 -2.152 RESID 180 (D): C 174.610 174.610 175.940 -1.330 RESID 180 (D): CA 54.379 54.379 55.372 -0.993 RESID 180 (D): CB 42.178 42.178 40.944 1.234 RESID 180 (D): H 8.521 8.521 8.521 -0.000 RESID 181 (L): N 121.499 121.499 123.307 -1.808 RESID 181 (L): C 175.166 175.166 176.767 -1.601 RESID 181 (L): CA 54.379 54.379 53.710 0.669 RESID 181 (L): CB 45.395 45.395 44.426 0.969 RESID 181 (L): H 9.782 9.782 8.848 0.934 RESID 185 (S): N 122.939 122.939 123.014 -0.075 RESID 185 (S): C 175.871 175.871 175.430 0.441 RESID 185 (S): CA 57.514 57.514 59.874 -2.360 RESID 185 (S): CB 62.772 62.772 63.086 -0.314 RESID 185 (S): H 9.183 9.183 8.940 0.243 RESID 186 (V): N 131.799 131.799 127.165 4.634 RESID 186 (V): C 177.226 177.226 177.029 0.197 RESID 186 (V): CA 65.883 65.883 65.722 0.161 RESID 186 (V): CB 31.190 31.190 31.827 -0.637 RESID 186 (V): H 8.285 8.285 8.294 -0.009 RESID 187 (S): N 110.228 110.228 115.414 -5.186 RESID 187 (S): C 177.077 177.077 175.290 1.787 RESID 187 (S): CA 60.200 60.200 60.787 -0.587 RESID 187 (S): CB 62.264 62.264 63.308 -1.044 RESID 187 (S): H 7.000 7.000 7.977 -0.977 RESID 188 (S): N 115.022 115.022 115.605 -0.583 RESID 188 (S): C 176.632 176.632 172.991 3.641 RESID 188 (S): CA 58.889 58.889 58.377 0.512 RESID 188 (S): CB 66.818 66.818 64.326 2.492 RESID 188 (S): H 7.886 7.886 7.753 0.133 RESID 189 (E): N 118.477 118.477 119.169 -0.692 RESID 189 (E): C 175.000 175.000 174.392 0.608 RESID 189 (E): CA 58.562 58.562 57.730 0.833 RESID 189 (E): CB 27.420 27.420 27.971 -0.551 RESID 189 (E): H 7.929 7.929 8.147 -0.218 RESID 190 (R): N 116.828 116.828 116.988 -0.160 RESID 190 (R): C 173.868 173.868 175.980 -2.112 RESID 190 (R): CA 54.238 54.238 54.595 -0.357 RESID 190 (R): CB 32.141 32.141 32.709 -0.568 RESID 190 (R): H 6.723 6.723 7.271 -0.548 RESID 191 (Y): N 118.733 118.733 121.246 -2.513 RESID 191 (Y): C 174.368 174.368 177.387 -3.019 RESID 191 (Y): CA 57.405 57.405 58.669 -1.264 RESID 191 (Y): CB 39.444 39.444 39.423 0.021 RESID 191 (Y): H 8.912 8.912 8.964 -0.052 RESID 192 (L): N 123.460 123.460 124.730 -1.270 RESID 192 (L): C 176.753 176.753 176.095 0.658 RESID 192 (L): CA 57.061 57.061 54.150 2.912 RESID 192 (L): CB 41.351 41.351 40.573 0.778 RESID 192 (L): H 8.836 8.836 8.901 -0.065 RESID 193 (H): N 134.195 134.195 124.964 9.231 RESID 193 (H): C 178.766 178.766 174.451 4.315 RESID 193 (H): CA 56.349 56.349 56.219 0.130 RESID 193 (H): CB 31.613 31.613 31.707 -0.094 RESID 193 (H): H 10.227 10.227 8.925 1.302 RESID 194 (L): N 128.500 128.500 127.522 0.978 RESID 194 (L): C 170.268 170.268 175.082 -4.814 RESID 194 (L): CA 54.139 54.139 53.928 0.211 RESID 194 (L): CB 44.036 44.036 43.101 0.935 RESID 194 (L): H 7.784 7.784 7.693 0.091 RESID 195 (S): N 122.195 122.195 121.863 0.332 RESID 195 (S): C 174.740 174.740 173.274 1.466 RESID 195 (S): CA 56.814 56.814 56.517 0.297 RESID 195 (S): CB 66.260 66.260 66.012 0.248 RESID 195 (S): H 9.042 9.042 8.945 0.097 RESID 196 (Y): N 124.809 124.809 128.893 -4.084 RESID 196 (Y): C 172.439 172.439 175.261 -2.822 RESID 196 (Y): CA 57.019 57.019 56.547 0.472 RESID 196 (Y): CB 39.817 39.817 38.821 0.996 RESID 196 (Y): H 8.657 8.657 8.835 -0.178 RESID 197 (G): N 114.111 114.111 114.453 -0.342 RESID 197 (G): C 176.113 176.113 174.295 1.818 RESID 197 (G): CA 45.492 45.492 44.350 1.142 RESID 197 (G): H 8.030 8.030 8.255 -0.225 RESID 200 (S): N 113.158 113.158 115.207 -2.049 RESID 200 (S): C 172.661 172.661 172.020 0.641 RESID 200 (S): CA 56.890 56.890 56.966 -0.076 RESID 200 (S): CB 65.522 65.522 64.785 0.737 RESID 200 (S): H 6.893 6.893 7.408 -0.515 RESID 201 (W): N 122.521 122.521 120.312 2.209 RESID 201 (W): C 171.813 171.813 175.752 -3.939 RESID 201 (W): CA 56.990 56.990 56.062 0.928 RESID 201 (W): CB 31.501 31.501 31.771 -0.270 RESID 201 (W): H 8.243 8.243 8.218 0.025 RESID 202 (H): N 121.171 121.171 118.636 2.535 RESID 202 (H): C 173.805 173.805 173.252 0.553 RESID 202 (H): CA 55.169 55.169 54.987 0.182 RESID 202 (H): CB 32.254 32.254 34.186 -1.932 RESID 202 (H): H 9.383 9.383 9.387 -0.004 RESID 203 (V): N 119.943 119.943 121.537 -1.594 RESID 203 (V): C 172.439 172.439 174.438 -1.999 RESID 203 (V): CA 58.683 58.683 59.685 -1.002 RESID 203 (V): CB 33.957 33.957 34.448 -0.491 RESID 203 (V): H 8.649 8.649 8.847 -0.198 RESID 204 (D): N 127.907 127.907 126.298 1.609 RESID 204 (D): C 173.162 173.162 173.820 -0.658 RESID 204 (D): CA 53.545 53.545 52.773 0.772 RESID 204 (D): CB 42.169 42.169 44.238 -2.069 RESID 204 (D): H 9.822 9.822 9.007 0.815 RESID 205 (A): N 121.047 121.047 121.055 -0.008 RESID 205 (A): C 172.754 172.754 176.371 -3.617 RESID 205 (A): CA 50.147 50.147 50.567 -0.420 RESID 205 (A): CB 19.642 19.642 19.331 0.311 RESID 205 (A): H 9.176 9.176 8.303 0.873 RESID 206 (A): N 127.318 127.318 125.496 1.822 RESID 206 (A): C 176.465 176.465 176.177 0.288 RESID 206 (A): CA 50.609 50.609 50.795 -0.186 RESID 206 (A): CB 23.819 23.819 21.481 2.338 RESID 206 (A): H 9.088 9.088 8.015 1.073 RESID 207 (F): N 117.878 117.878 116.969 0.909 RESID 207 (F): C 176.576 176.576 175.696 0.880 RESID 207 (F): CA 59.714 59.714 58.793 0.921 RESID 207 (F): CB 38.239 38.239 38.886 -0.647 RESID 207 (F): H 8.953 8.953 8.483 0.470 RESID 208 (Q): N 117.531 117.531 117.238 0.293 RESID 208 (Q): C 175.166 175.166 175.294 -0.128 RESID 208 (Q): CA 55.096 55.096 54.112 0.984 RESID 208 (Q): CB 30.437 30.437 30.909 -0.472 RESID 208 (Q): H 6.613 6.613 7.738 -1.125 RESID 209 (Q): N 117.318 117.318 122.052 -4.734 RESID 209 (Q): C 173.162 173.162 175.582 -2.420 RESID 209 (Q): CA 56.217 56.217 56.765 -0.548 RESID 209 (Q): CB 29.912 29.912 29.443 0.469 RESID 209 (Q): H 8.108 8.108 8.316 -0.208 RESID 210 (T): N 116.616 116.616 114.199 2.417 RESID 210 (T): C 176.150 176.150 172.814 3.336 RESID 210 (T): CA 62.848 62.848 61.994 0.854 RESID 210 (T): CB 73.244 73.244 70.232 3.012 RESID 210 (T): H 6.641 6.641 8.271 -1.630 RESID 211 (L): N 126.776 126.776 126.425 0.351 RESID 211 (L): C 171.418 171.418 175.470 -4.052 RESID 211 (L): CA 55.012 55.012 54.776 0.236 RESID 211 (L): CB 41.627 41.627 42.311 -0.684 RESID 211 (L): H 8.418 8.418 8.529 -0.111 RESID 212 (W): N 124.678 124.678 124.134 0.544 RESID 212 (W): C 175.742 175.742 176.395 -0.653 RESID 212 (W): CA 56.052 56.052 55.315 0.737 RESID 212 (W): CB 31.169 31.169 31.677 -0.508 RESID 212 (W): H 9.462 9.462 9.023 0.439 RESID 213 (S): N 118.197 118.197 120.365 -2.168 RESID 213 (S): C 175.575 175.575 174.171 1.404 RESID 213 (S): CA 57.141 57.141 58.177 -1.036 RESID 213 (S): CB 64.800 64.800 63.428 1.372 RESID 213 (S): H 9.642 9.642 9.421 0.221 RESID 214 (V): N 125.581 125.581 127.423 -1.842 RESID 214 (V): C 174.183 174.183 175.012 -0.829 RESID 214 (V): CA 61.398 61.398 61.838 -0.440 RESID 214 (V): CB 32.502 32.502 30.826 1.676 RESID 214 (V): H 8.433 8.433 8.121 0.312 RESID 215 (A): N 130.074 130.074 131.890 -1.816 RESID 215 (A): C 174.647 174.647 174.325 0.322 RESID 215 (A): CA 49.058 49.058 48.630 0.428 RESID 215 (A): CB 20.299 20.299 20.530 -0.231 RESID 215 (A): H 8.572 8.572 8.381 0.191 N HA C CA CB H RESID 14 (L): -1.233 ----- -0.387 0.025 1.940 -0.760 RESID 15 (R): -1.000 ----- -1.529 1.168 1.571 0.443 RESID 16 (T): -2.091 ----- 1.106 0.157 -0.236 0.354 RESID 17 (D): -4.090 ----- 0.665 0.845 -0.368 0.484 RESID 18 (D): 0.849 ----- 0.335 1.425 -0.415 0.527 RESID 19 (E): -1.613 ----- -1.170 -1.378 0.302 -0.312 RESID 20 (V): -3.467 ----- 3.118 -0.068 0.497 0.664 RESID 21 (V): 0.101 ----- -0.431 0.218 -0.567 -0.325 RESID 22 (L): 0.005 ----- -1.215 1.255 0.542 1.209 RESID 23 (Q): -2.181 ----- 0.907 -0.613 0.135 0.369 RESID 24 (C): -0.913 ----- 1.525 -1.451 0.037 -0.064 RESID 25 (T): -6.216 ----- -1.056 -1.178 1.317 -0.020 RESID 26 (A): -1.151 ----- -2.515 0.401 1.279 -0.115 RESID 27 (T): -2.409 ----- -0.605 0.692 -1.126 -0.165 RESID 28 (I): 1.720 ----- -0.665 -1.006 -0.769 -0.401 RESID 29 (H): 1.794 ----- 1.046 0.166 -0.255 0.681 RESID 31 (E): 1.785 ----- 1.242 0.108 -1.177 0.344 RESID 32 (Q): -2.059 ----- 0.555 0.129 -1.551 -0.066 RESID 33 (Q): 2.587 ----- 2.148 0.353 -0.927 0.043 RESID 34 (K): 3.869 ----- -1.201 0.506 -2.477 0.191 RESID 35 (L): 3.312 ----- 0.000 0.367 -1.164 0.362 RESID 36 (C): -3.192 ----- 1.593 0.544 0.562 0.246 RESID 37 (L): -0.083 ----- -0.857 0.784 0.401 -0.105 RESID 38 (A): -1.181 ----- -0.576 1.196 1.795 0.252 RESID 39 (A): -2.981 ----- 0.044 -0.090 -0.408 -0.840 RESID 40 (E): 2.114 ----- 0.238 1.509 -0.400 -0.096 RESID 41 (G): 1.882 ----- 3.266 0.517 ----- -0.323 RESID 43 (G): -0.262 ----- 1.915 -0.481 ----- -0.389 RESID 44 (N): -4.768 ----- -1.528 1.500 0.615 -0.593 RESID 45 (R): 3.784 ----- -0.538 -1.201 4.158 0.289 RESID 46 (L): 5.896 ----- -0.510 0.037 -0.234 0.656 RESID 47 (C): -1.192 ----- 1.899 -4.853 2.746 0.540 RESID 48 (F): -4.801 ----- -2.713 1.706 3.063 0.209 RESID 49 (L): 3.071 ----- 0.049 -0.511 -2.574 0.259 RESID 50 (E): 0.449 ----- 2.180 2.500 -2.932 0.093 RESID 51 (S): -2.148 ----- 2.029 -0.141 -0.371 -0.410 RESID 52 (T): -0.163 ----- -0.071 1.438 -0.478 -0.034 RESID 65 (C): -2.713 ----- 2.549 1.764 3.259 -0.143 RESID 66 (T): -5.706 ----- 6.915 -0.040 0.077 -0.422 RESID 67 (F): 1.021 ----- 0.247 -0.423 -1.108 0.241 RESID 68 (V): 2.563 ----- -1.745 0.311 -0.111 1.343 RESID 69 (L): -1.302 ----- -0.778 -1.322 0.282 -0.466 RESID 70 (E): 7.845 ----- -2.119 0.519 1.367 0.384 RESID 71 (Q): -6.679 ----- 1.052 -0.452 0.553 -0.333 RESID 72 (S): -1.793 ----- 0.761 -0.352 1.089 -0.428 RESID 73 (L): 1.773 ----- -1.873 0.131 0.530 0.582 RESID 74 (S): 0.759 ----- 1.716 -0.010 0.049 0.148 RESID 75 (V): -1.934 ----- -3.136 0.005 -0.223 0.066 RESID 76 (R): -1.191 ----- -0.153 -0.404 -0.587 -0.276 RESID 77 (A): 1.280 ----- -1.050 0.121 -0.105 0.180 RESID 78 (L): 0.871 ----- 2.183 0.750 -0.750 0.048 RESID 79 (Q): -0.500 ----- -0.473 -0.070 -1.120 0.135 RESID 80 (E): -0.515 ----- 0.863 0.124 -0.347 0.041 RESID 81 (M): 2.247 ----- -0.336 0.367 -0.332 -0.204 RESID 82 (L): 0.635 ----- 0.508 0.515 -0.862 0.539 RESID 83 (A): -0.278 ----- -0.545 -0.777 0.095 -0.462 RESID 84 (N): 0.803 ----- 2.714 -1.255 0.809 -0.220 RESID 85 (T): 2.764 ----- 0.445 0.100 1.278 0.441 RESID 86 (V): 1.515 ----- -1.640 -1.395 0.893 0.584 RESID 87 (E): 4.050 ----- 0.771 1.543 -1.422 0.649 RESID 88 (K): -3.404 ----- 0.781 -0.130 1.177 -0.341 RESID 89 (S): -2.909 ----- 2.464 0.911 -0.563 -0.346 RESID 90 (E): -0.049 ----- -1.748 0.389 0.168 0.156 RESID 91 (G): 3.162 ----- 3.318 0.868 ----- 0.149 RESID 92 (Q): -1.528 ----- -1.264 -0.117 1.321 -0.275 RESID 93 (V): 1.646 ----- 1.172 3.386 -2.219 0.748 RESID 94 (D): 5.503 ----- -0.780 -0.385 1.621 -0.024 RESID 95 (V): 9.612 ----- -0.163 1.829 0.160 0.767 RESID 96 (E): -0.980 ----- 0.563 0.609 -0.672 -0.315 RESID 97 (K): 4.487 ----- 0.776 1.692 -0.124 0.133 RESID 98 (W): 2.518 ----- 1.502 1.673 0.691 0.060 RESID 99 (K): -2.265 ----- -1.408 1.130 1.144 0.824 RESID 100 (F): -0.417 ----- 1.823 -0.370 -0.452 0.456 RESID 101 (M): 0.700 ----- -0.118 -0.658 -0.931 0.118 RESID 102 (M): 2.680 ----- 0.274 0.803 1.012 -0.350 RESID 103 (K): 0.120 ----- -1.240 -1.305 -0.476 -0.186 RESID 104 (T): 2.801 ----- 2.780 -0.586 0.928 -0.029 RESID 105 (A): 2.192 ----- -3.077 -0.353 0.429 0.071 RESID 106 (Q): -0.432 ----- 1.255 -0.316 -0.354 -0.086 RESID 107 (G): 0.646 ----- 2.715 0.708 ----- -0.022 RESID 108 (G): -1.668 ----- 0.208 -0.977 ----- -0.032 RESID 109 (G): -0.831 ----- 2.074 0.285 ----- 0.134 RESID 110 (H): 0.704 ----- -1.428 0.373 -3.470 0.150 RESID 111 (R): 3.342 ----- -0.062 0.102 -1.598 -0.317 RESID 112 (T): 2.096 ----- 1.862 0.575 -0.412 0.169 RESID 113 (L): 3.996 ----- -1.031 1.941 -1.065 -0.291 RESID 114 (L): -3.401 ----- -1.391 -0.903 -1.689 -1.674 RESID 115 (Y): -2.353 ----- -0.164 1.794 0.140 0.087 RESID 116 (G): 2.449 ----- 4.122 0.024 ----- 0.534 RESID 117 (H): 0.599 ----- 1.635 0.336 1.990 0.271 RESID 118 (A): -5.765 ----- -2.366 -1.040 2.081 0.497 RESID 120 (L): -4.570 ----- -1.393 3.313 -4.451 0.467 RESID 121 (L): -8.163 ----- -4.351 -0.862 0.700 -0.082 RESID 122 (R): -1.416 ----- 1.040 0.439 1.206 0.242 RESID 123 (H): 4.031 ----- 0.316 -0.110 1.158 1.175 RESID 124 (S): 2.596 ----- -0.075 0.978 0.104 0.043 RESID 125 (Y): -1.085 ----- 3.822 0.366 0.218 1.281 RESID 126 (S): -3.434 ----- 0.433 0.548 0.669 -1.076 RESID 127 (G): 2.248 ----- 2.168 0.539 ----- -0.265 RESID 128 (M): -0.611 ----- -1.910 -1.004 1.828 0.145 RESID 129 (Y): 2.170 ----- -2.936 1.505 -0.303 0.552 RESID 130 (L): -1.915 ----- 0.197 0.031 0.620 -0.797 RESID 131 (C): -0.984 ----- 4.638 -0.418 0.842 0.053 RESID 132 (C): -2.481 ----- -2.074 1.759 1.111 -0.040 RESID 133 (L): 2.800 ----- -3.476 0.340 -1.400 0.844 RESID 134 (S): -1.781 ----- 1.243 0.290 1.218 -0.252 RESID 135 (T): -0.661 ----- -0.520 -0.095 0.197 -0.238 RESID 136 (S): -5.420 ----- -1.557 -4.302 1.089 -0.602 RESID 137 (R): 9.835 ----- -1.387 0.412 -1.536 1.555 RESID 138 (S): 13.923 ----- 1.095 2.485 -0.966 -0.480 RESID 140 (T): -3.130 ----- 1.217 1.231 -0.445 0.573 RESID 141 (D): -2.358 ----- -0.516 0.347 -1.231 -0.654 RESID 142 (K): -1.590 ----- -0.624 2.286 -2.527 0.242 RESID 143 (L): -1.234 ----- -0.560 -1.417 0.700 0.056 RESID 144 (A): 5.214 ----- -0.836 -1.305 1.536 -0.144 RESID 145 (F): 0.947 ----- 1.371 -1.047 1.266 0.145 RESID 146 (D): -0.031 ----- 0.864 0.276 -1.051 -0.193 RESID 147 (V): -3.358 ----- -1.515 -0.712 2.431 -0.286 RESID 148 (G): -1.521 ----- 2.842 1.636 ----- -0.223 RESID 149 (L): 1.458 ----- -5.031 -0.371 -1.668 0.219 RESID 150 (Q): -1.082 ----- 1.142 -0.380 0.252 0.417 RESID 151 (E): -3.224 ----- -0.748 0.515 0.825 0.300 RESID 152 (D): -0.982 ----- 0.185 -0.037 0.216 -0.004 RESID 153 (T): 3.803 ----- 1.145 -0.132 -0.576 -0.064 RESID 154 (T): 0.026 ----- -0.184 -1.119 0.472 0.161 RESID 155 (G): -5.413 ----- 2.108 -0.018 ----- -0.415 RESID 156 (E): -1.848 ----- -4.327 2.223 0.888 -0.103 RESID 157 (A): -4.967 ----- -0.726 0.210 0.757 -0.400 RESID 158 (C): -0.476 ----- 6.549 -0.457 1.895 -0.353 RESID 165 (A): -5.443 ----- -1.164 -1.284 1.202 -0.400 RESID 166 (S): -1.408 ----- 2.782 -0.336 1.256 0.007 RESID 167 (K): 1.899 ----- -2.128 -1.954 -1.170 -0.165 RESID 168 (Q): -0.417 ----- 0.713 0.243 0.471 0.024 RESID 169 (R): -2.379 ----- 0.441 -1.936 2.466 -0.649 RESID 170 (S): 0.373 ----- 0.780 0.618 0.740 -0.117 RESID 171 (E): -1.354 ----- -3.753 1.390 -0.048 -0.075 RESID 172 (G): -1.370 ----- 3.128 0.444 ----- -0.399 RESID 173 (E): -1.621 ----- -2.788 -0.511 0.260 0.023 RESID 174 (K): -0.222 ----- -1.317 0.179 1.400 -0.246 RESID 175 (V): -1.429 ----- 1.268 1.312 -0.324 -0.623 RESID 176 (R): -0.013 ----- -1.266 0.495 -0.686 -0.652 RESID 177 (V): 0.125 ----- 0.189 1.024 0.205 0.337 RESID 179 (D): -1.539 ----- -1.116 -0.849 -1.010 -0.048 RESID 180 (D): -2.152 ----- -1.330 -0.993 1.234 -0.000 RESID 181 (L): -1.808 ----- -1.601 0.669 0.969 0.934 RESID 185 (S): -0.075 ----- 0.441 -2.360 -0.314 0.243 RESID 186 (V): 4.634 ----- 0.197 0.161 -0.637 -0.009 RESID 187 (S): -5.186 ----- 1.787 -0.587 -1.044 -0.977 RESID 188 (S): -0.583 ----- 3.641 0.512 2.492 0.133 RESID 189 (E): -0.692 ----- 0.608 0.833 -0.551 -0.218 RESID 190 (R): -0.160 ----- -2.112 -0.357 -0.568 -0.548 RESID 191 (Y): -2.513 ----- -3.019 -1.264 0.021 -0.052 RESID 192 (L): -1.270 ----- 0.658 2.912 0.778 -0.065 RESID 193 (H): 9.231 ----- 4.315 0.130 -0.094 1.302 RESID 194 (L): 0.978 ----- -4.814 0.211 0.935 0.091 RESID 195 (S): 0.332 ----- 1.466 0.297 0.248 0.097 RESID 196 (Y): -4.084 ----- -2.822 0.472 0.996 -0.178 RESID 197 (G): -0.342 ----- 1.818 1.142 ----- -0.225 RESID 200 (S): -2.049 ----- 0.641 -0.076 0.737 -0.515 RESID 201 (W): 2.209 ----- -3.939 0.928 -0.270 0.025 RESID 202 (H): 2.535 ----- 0.553 0.182 -1.932 -0.004 RESID 203 (V): -1.594 ----- -1.999 -1.002 -0.491 -0.198 RESID 204 (D): 1.609 ----- -0.658 0.772 -2.069 0.815 RESID 205 (A): -0.008 ----- -3.617 -0.420 0.311 0.873 RESID 206 (A): 1.822 ----- 0.288 -0.186 2.338 1.073 RESID 207 (F): 0.909 ----- 0.880 0.921 -0.647 0.470 RESID 208 (Q): 0.293 ----- -0.128 0.984 -0.472 -1.125 RESID 209 (Q): -4.734 ----- -2.420 -0.548 0.469 -0.208 RESID 210 (T): 2.417 ----- 3.336 0.854 3.012 -1.630 RESID 211 (L): 0.351 ----- -4.052 0.236 -0.684 -0.111 RESID 212 (W): 0.544 ----- -0.653 0.737 -0.508 0.439 RESID 213 (S): -2.168 ----- 1.404 -1.036 1.372 0.221 RESID 214 (V): -1.842 ----- -0.829 -0.440 1.676 0.312 RESID 215 (A): -1.816 ----- 0.322 0.428 -0.231 0.191 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 175 Average Difference: 0.121 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.003 ppm Count: 175 Average Difference: -0.051 +/- 2.008 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 175 Average Difference: -0.171 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 163 Average Difference: -0.136 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 175 Average Difference: -0.037 +/- 0.494 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 120.095 1.906 RESID 13 (F): C 174.608 174.608 175.924 -1.316 RESID 13 (F): CA 56.445 56.445 56.090 0.355 RESID 13 (F): CB 41.650 41.650 41.717 -0.067 RESID 13 (F): H 8.209 8.209 8.258 -0.049 RESID 14 (L): N 122.475 122.475 123.674 -1.199 RESID 14 (L): C 175.630 175.630 176.064 -0.434 RESID 14 (L): CA 55.024 55.024 55.171 -0.147 RESID 14 (L): CB 43.987 43.987 42.140 1.847 RESID 14 (L): H 8.264 8.264 9.035 -0.771 RESID 15 (R): N 121.510 121.510 122.226 -0.716 RESID 15 (R): C 175.630 175.630 177.251 -1.621 RESID 15 (R): CA 54.007 54.007 52.589 1.418 RESID 15 (R): CB 34.536 34.536 33.232 1.304 RESID 15 (R): H 8.653 8.653 8.225 0.428 RESID 16 (T): N 110.840 110.840 113.326 -2.486 RESID 16 (T): C 175.946 175.946 175.432 0.514 RESID 16 (T): CA 62.950 62.950 62.641 0.309 RESID 16 (T): CB 69.276 69.276 69.610 -0.334 RESID 16 (T): H 8.815 8.815 8.632 0.183 RESID 17 (D): N 114.036 114.036 119.090 -5.054 RESID 17 (D): C 175.686 175.686 175.463 0.223 RESID 17 (D): CA 57.735 57.735 56.079 1.656 RESID 17 (D): CB 39.928 39.928 40.133 -0.205 RESID 17 (D): H 9.241 9.241 8.776 0.465 RESID 18 (D): N 122.062 122.062 120.850 1.212 RESID 18 (D): C 175.946 175.946 176.290 -0.344 RESID 18 (D): CA 56.214 56.214 54.995 1.219 RESID 18 (D): CB 40.985 40.985 41.691 -0.706 RESID 18 (D): H 8.035 8.035 7.609 0.426 RESID 19 (E): N 122.006 122.006 122.644 -0.638 RESID 19 (E): C 175.055 175.055 176.469 -1.414 RESID 19 (E): CA 55.262 55.262 55.861 -0.599 RESID 19 (E): CB 30.712 30.712 30.495 0.217 RESID 19 (E): H 8.274 8.274 8.524 -0.250 RESID 20 (V): N 118.214 118.214 120.418 -2.204 RESID 20 (V): C 176.855 176.855 173.766 3.089 RESID 20 (V): CA 59.054 59.054 58.925 0.129 RESID 20 (V): CB 36.780 36.780 36.211 0.569 RESID 20 (V): H 9.779 9.779 9.179 0.600 RESID 21 (V): N 115.443 115.443 115.026 0.417 RESID 21 (V): C 173.830 173.830 173.909 -0.079 RESID 21 (V): CA 60.308 60.308 59.356 0.952 RESID 21 (V): CB 34.625 34.625 35.512 -0.887 RESID 21 (V): H 8.167 8.167 8.489 -0.322 RESID 22 (L): N 128.072 128.072 127.024 1.048 RESID 22 (L): C 174.858 174.858 175.909 -1.051 RESID 22 (L): CA 55.656 55.656 54.106 1.550 RESID 22 (L): CB 42.545 42.545 42.203 0.342 RESID 22 (L): H 10.103 10.103 8.770 1.333 RESID 23 (Q): N 120.609 120.609 123.413 -2.804 RESID 23 (Q): C 175.500 175.500 175.287 0.213 RESID 23 (Q): CA 53.710 53.710 54.078 -0.367 RESID 23 (Q): CB 33.697 33.697 33.041 0.656 RESID 23 (Q): H 9.119 9.119 8.674 0.445 RESID 24 (C): N 118.659 118.659 118.372 0.287 RESID 24 (C): C 174.443 174.443 174.006 0.437 RESID 24 (C): CA 55.261 55.261 55.681 -0.420 RESID 24 (C): CB 30.302 30.302 30.694 -0.392 RESID 24 (C): H 8.993 8.993 9.157 -0.164 RESID 25 (T): N 116.266 116.266 119.838 -3.572 RESID 25 (T): C 172.457 172.457 173.730 -1.273 RESID 25 (T): CA 61.858 61.858 62.830 -0.972 RESID 25 (T): CB 70.271 70.271 69.212 1.059 RESID 25 (T): H 8.480 8.480 8.599 -0.119 RESID 26 (A): N 129.739 129.739 131.353 -1.614 RESID 26 (A): C 172.717 172.717 175.268 -2.551 RESID 26 (A): CA 50.642 50.642 49.999 0.643 RESID 26 (A): CB 21.315 21.315 19.634 1.681 RESID 26 (A): H 8.590 8.590 8.626 -0.036 RESID 27 (T): N 116.574 116.574 118.596 -2.022 RESID 27 (T): C 173.181 173.181 173.817 -0.636 RESID 27 (T): CA 61.919 61.919 61.350 0.569 RESID 27 (T): CB 69.696 69.696 70.647 -0.951 RESID 27 (T): H 8.110 8.110 8.228 -0.118 RESID 28 (I): N 126.342 126.342 125.406 0.936 RESID 28 (I): C 173.793 173.793 174.475 -0.682 RESID 28 (I): CA 60.407 60.407 61.457 -1.050 RESID 28 (I): CB 39.536 39.536 40.358 -0.822 RESID 28 (I): H 8.483 8.483 8.797 -0.314 RESID 29 (H): N 126.364 126.364 124.338 2.026 RESID 29 (H): C 175.259 175.259 174.183 1.076 RESID 29 (H): CA 57.174 57.174 57.007 0.167 RESID 29 (H): CB 28.029 28.029 28.272 -0.243 RESID 29 (H): H 9.110 9.110 8.439 0.671 RESID 31 (E): N 120.962 120.962 119.118 1.844 RESID 31 (E): C 175.575 175.575 174.304 1.271 RESID 31 (E): CA 55.394 55.394 55.385 0.010 RESID 31 (E): CB 31.576 31.576 32.539 -0.963 RESID 31 (E): H 8.047 8.047 7.753 0.294 RESID 32 (Q): N 123.171 123.171 126.048 -2.877 RESID 32 (Q): C 175.185 175.185 174.636 0.549 RESID 32 (Q): CA 54.496 54.496 54.342 0.154 RESID 32 (Q): CB 30.054 30.054 31.922 -1.868 RESID 32 (Q): H 8.646 8.646 8.664 -0.018 RESID 33 (Q): N 123.530 123.530 120.212 3.318 RESID 33 (Q): C 175.667 175.667 173.273 2.394 RESID 33 (Q): CA 54.616 54.616 54.823 -0.207 RESID 33 (Q): CB 31.748 31.748 31.689 0.059 RESID 33 (Q): H 8.839 8.839 8.713 0.126 RESID 34 (K): N 124.601 124.601 120.683 3.918 RESID 34 (K): C 173.812 173.812 175.683 -1.871 RESID 34 (K): CA 55.755 55.755 55.171 0.584 RESID 34 (K): CB 32.712 32.712 35.209 -2.497 RESID 34 (K): H 8.589 8.589 8.356 0.233 RESID 35 (L): N 126.071 126.071 123.857 2.214 RESID 35 (L): C 175.445 175.445 175.292 0.153 RESID 35 (L): CA 53.347 53.347 53.206 0.141 RESID 35 (L): CB 44.943 44.943 46.109 -1.166 RESID 35 (L): H 8.794 8.794 8.549 0.245 RESID 36 (C): N 118.373 118.373 121.764 -3.391 RESID 36 (C): C 176.057 176.057 174.409 1.648 RESID 36 (C): CA 57.174 57.174 56.590 0.584 RESID 36 (C): CB 30.306 30.306 29.913 0.393 RESID 36 (C): H 9.042 9.042 8.913 0.129 RESID 37 (L): N 129.256 129.256 128.824 0.432 RESID 37 (L): C 174.090 174.090 175.011 -0.921 RESID 37 (L): CA 56.349 56.349 55.430 0.919 RESID 37 (L): CB 42.689 42.689 42.280 0.409 RESID 37 (L): H 8.811 8.811 8.828 -0.017 RESID 38 (A): N 127.229 127.229 128.637 -1.408 RESID 38 (A): C 174.517 174.517 175.157 -0.640 RESID 38 (A): CA 50.609 50.609 49.410 1.199 RESID 38 (A): CB 24.141 24.141 22.253 1.888 RESID 38 (A): H 8.879 8.879 8.585 0.294 RESID 39 (A): N 117.076 117.076 120.194 -3.118 RESID 39 (A): C 174.665 174.665 174.720 -0.055 RESID 39 (A): CA 51.500 51.500 51.691 -0.192 RESID 39 (A): CB 20.996 20.996 21.461 -0.465 RESID 39 (A): H 6.837 6.837 7.678 -0.841 RESID 40 (E): N 119.966 119.966 118.630 1.336 RESID 40 (E): C 176.205 176.205 176.276 -0.071 RESID 40 (E): CA 55.950 55.950 55.025 0.925 RESID 40 (E): CB 31.836 31.836 32.498 -0.662 RESID 40 (E): H 8.413 8.413 8.638 -0.225 RESID 41 (G): N 108.646 108.646 109.517 -0.871 RESID 41 (G): C 176.892 176.892 173.849 3.043 RESID 41 (G): CA 45.628 45.628 45.319 0.309 RESID 41 (G): H 8.463 8.463 9.022 -0.559 RESID 43 (G): N 109.557 109.557 113.601 -4.044 RESID 43 (G): C 176.465 176.465 174.651 1.814 RESID 43 (G): CA 45.397 45.397 45.656 -0.259 RESID 43 (G): H 8.510 8.510 7.871 0.639 RESID 44 (N): N 116.850 116.850 122.236 -5.386 RESID 44 (N): C 173.830 173.830 175.339 -1.509 RESID 44 (N): CA 54.184 54.184 52.711 1.473 RESID 44 (N): CB 38.252 38.252 37.641 0.612 RESID 44 (N): H 8.028 8.028 8.693 -0.665 RESID 45 (R): N 118.226 118.226 114.443 3.783 RESID 45 (R): C 174.072 174.072 174.785 -0.713 RESID 45 (R): CA 56.077 56.077 57.197 -1.120 RESID 45 (R): CB 31.231 31.231 27.029 4.202 RESID 45 (R): H 7.759 7.759 7.516 0.243 RESID 46 (L): N 124.643 124.643 119.612 5.031 RESID 46 (L): C 176.447 176.447 177.017 -0.570 RESID 46 (L): CA 54.667 54.667 54.382 0.285 RESID 46 (L): CB 42.605 42.605 42.911 -0.306 RESID 46 (L): H 8.695 8.695 8.064 0.631 RESID 47 (C): N 119.241 119.241 120.776 -1.535 RESID 47 (C): C 176.651 176.651 175.074 1.577 RESID 47 (C): CA 55.885 55.885 59.794 -3.909 RESID 47 (C): CB 31.112 31.112 27.030 4.082 RESID 47 (C): H 9.007 9.007 8.568 0.439 RESID 48 (F): N 114.081 114.081 118.554 -4.473 RESID 48 (F): C 170.342 170.342 173.021 -2.679 RESID 48 (F): CA 57.405 57.405 55.818 1.587 RESID 48 (F): CB 43.263 43.263 40.123 3.140 RESID 48 (F): H 8.647 8.647 8.549 0.098 RESID 49 (L): N 122.287 122.287 119.205 3.082 RESID 49 (L): C 176.236 176.236 176.125 0.111 RESID 49 (L): CA 53.285 53.285 53.792 -0.507 RESID 49 (L): CB 42.907 42.907 45.511 -2.604 RESID 49 (L): H 9.108 9.108 8.836 0.272 RESID 50 (E): N 123.206 123.206 122.758 0.448 RESID 50 (E): C 177.671 177.671 175.411 2.260 RESID 50 (E): CA 57.084 57.084 54.653 2.431 RESID 50 (E): CB 30.123 30.123 33.337 -3.214 RESID 50 (E): H 8.834 8.834 8.900 -0.066 RESID 51 (S): N 118.500 118.500 119.989 -1.489 RESID 51 (S): C 176.706 176.706 174.476 2.230 RESID 51 (S): CA 58.560 58.560 59.434 -0.873 RESID 51 (S): CB 63.979 63.979 64.276 -0.297 RESID 51 (S): H 8.461 8.461 8.858 -0.397 RESID 52 (T): N 116.205 116.205 115.547 0.658 RESID 52 (T): C 174.808 174.808 174.588 0.220 RESID 52 (T): CA 61.891 61.891 61.196 0.695 RESID 52 (T): CB 70.076 70.076 69.676 0.400 RESID 52 (T): H 8.199 8.199 8.200 -0.001 RESID 65 (C): N 117.553 117.553 120.062 -2.509 RESID 65 (C): C 176.948 176.948 174.271 2.677 RESID 65 (C): CA 57.900 57.900 56.332 1.568 RESID 65 (C): CB 30.290 30.290 26.820 3.470 RESID 65 (C): H 7.539 7.539 7.750 -0.211 RESID 66 (T): N 113.614 113.614 119.368 -5.754 RESID 66 (T): C 180.325 180.325 173.467 6.858 RESID 66 (T): CA 63.399 63.399 64.138 -0.739 RESID 66 (T): CB 69.281 69.281 69.017 0.264 RESID 66 (T): H 6.851 6.851 7.297 -0.446 RESID 67 (F): N 126.248 126.248 125.361 0.887 RESID 67 (F): C 174.424 174.424 173.989 0.435 RESID 67 (F): CA 56.184 56.184 57.050 -0.866 RESID 67 (F): CB 43.291 43.291 44.290 -0.999 RESID 67 (F): H 9.603 9.603 9.333 0.270 RESID 68 (V): N 121.310 121.310 119.132 2.178 RESID 68 (V): C 173.719 173.719 175.632 -1.913 RESID 68 (V): CA 60.935 60.935 60.971 -0.036 RESID 68 (V): CB 34.522 34.522 34.068 0.454 RESID 68 (V): H 9.968 9.968 8.671 1.297 RESID 69 (L): N 127.011 127.011 128.781 -1.770 RESID 69 (L): C 177.152 177.152 177.858 -0.706 RESID 69 (L): CA 53.083 53.083 54.583 -1.500 RESID 69 (L): CB 39.652 39.652 39.304 0.348 RESID 69 (L): H 8.135 8.135 8.765 -0.630 RESID 70 (E): N 129.683 129.683 121.565 8.118 RESID 70 (E): C 174.869 174.869 176.824 -1.955 RESID 70 (E): CA 59.747 59.747 59.131 0.616 RESID 70 (E): CB 31.291 31.291 29.914 1.377 RESID 70 (E): H 8.654 8.654 8.355 0.299 RESID 71 (Q): N 110.287 110.287 117.151 -6.864 RESID 71 (Q): C 176.094 176.094 174.889 1.205 RESID 71 (Q): CA 54.030 54.030 54.460 -0.430 RESID 71 (Q): CB 33.112 33.112 32.958 0.154 RESID 71 (Q): H 7.318 7.318 7.680 -0.362 RESID 72 (S): N 116.205 116.205 116.387 -0.182 RESID 72 (S): C 174.035 174.035 173.367 0.668 RESID 72 (S): CA 58.132 58.132 58.316 -0.184 RESID 72 (S): CB 64.295 64.295 63.811 0.484 RESID 72 (S): H 8.380 8.380 8.666 -0.286 RESID 73 (L): N 127.858 127.858 123.781 4.077 RESID 73 (L): C 173.701 173.701 175.798 -2.097 RESID 73 (L): CA 53.347 53.347 53.211 0.136 RESID 73 (L): CB 45.926 45.926 44.661 1.265 RESID 73 (L): H 9.532 9.532 8.893 0.639 RESID 74 (S): N 115.724 115.724 114.490 1.234 RESID 74 (S): C 177.541 177.541 175.925 1.616 RESID 74 (S): CA 57.905 57.905 57.431 0.474 RESID 74 (S): CB 63.901 63.901 63.443 0.458 RESID 74 (S): H 8.240 8.240 8.185 0.055 RESID 75 (V): N 122.994 122.994 127.237 -4.243 RESID 75 (V): C 174.610 174.610 177.570 -2.960 RESID 75 (V): CA 67.104 67.104 66.770 0.334 RESID 75 (V): CB 30.953 30.953 31.148 -0.195 RESID 75 (V): H 9.056 9.056 8.918 0.138 RESID 76 (R): N 119.193 119.193 121.007 -1.814 RESID 76 (R): C 178.228 178.228 178.273 -0.045 RESID 76 (R): CA 59.087 59.087 60.050 -0.963 RESID 76 (R): CB 29.280 29.280 29.786 -0.506 RESID 76 (R): H 8.137 8.137 7.593 0.544 RESID 77 (A): N 122.977 122.977 120.147 2.830 RESID 77 (A): C 178.506 178.506 179.718 -1.212 RESID 77 (A): CA 54.926 54.926 54.625 0.301 RESID 77 (A): CB 18.231 18.231 17.858 0.373 RESID 77 (A): H 7.699 7.699 8.025 -0.326 RESID 78 (L): N 121.115 121.115 120.068 1.047 RESID 78 (L): C 180.640 180.640 178.398 2.242 RESID 78 (L): CA 57.985 57.985 57.400 0.585 RESID 78 (L): CB 40.522 40.522 41.301 -0.779 RESID 78 (L): H 8.303 8.303 8.266 0.037 RESID 79 (Q): N 116.873 116.873 117.420 -0.547 RESID 79 (Q): C 177.875 177.875 178.427 -0.552 RESID 79 (Q): CA 59.069 59.069 59.023 0.046 RESID 79 (Q): CB 27.254 27.254 28.363 -1.109 RESID 79 (Q): H 8.390 8.390 8.224 0.166 RESID 80 (E): N 120.455 120.455 120.935 -0.480 RESID 80 (E): C 179.749 179.749 178.628 1.121 RESID 80 (E): CA 59.413 59.413 58.903 0.510 RESID 80 (E): CB 29.142 29.142 29.125 0.017 RESID 80 (E): H 7.942 7.942 7.957 -0.015 RESID 81 (M): N 120.541 120.541 118.561 1.980 RESID 81 (M): C 178.599 178.599 178.841 -0.242 RESID 81 (M): CA 59.665 59.665 59.313 0.352 RESID 81 (M): CB 32.534 32.534 32.688 -0.154 RESID 81 (M): H 7.870 7.870 7.985 -0.115 RESID 82 (L): N 119.662 119.662 118.373 1.289 RESID 82 (L): C 179.638 179.638 178.613 1.025 RESID 82 (L): CA 57.669 57.669 56.974 0.695 RESID 82 (L): CB 40.783 40.783 41.715 -0.931 RESID 82 (L): H 8.488 8.488 7.932 0.556 RESID 83 (A): N 120.827 120.827 120.105 0.722 RESID 83 (A): C 179.323 179.323 179.950 -0.627 RESID 83 (A): CA 54.073 54.073 54.586 -0.513 RESID 83 (A): CB 18.326 18.326 18.666 -0.340 RESID 83 (A): H 7.704 7.704 7.949 -0.245 RESID 84 (N): N 115.853 115.853 115.473 0.380 RESID 84 (N): C 178.944 178.944 176.144 2.800 RESID 84 (N): CA 54.167 54.167 55.255 -1.088 RESID 84 (N): CB 39.465 39.465 38.627 0.838 RESID 84 (N): H 7.729 7.729 7.985 -0.256 RESID 85 (T): N 112.611 112.611 107.284 5.327 RESID 85 (T): C 175.569 175.569 175.318 0.251 RESID 85 (T): CA 63.086 63.086 63.421 -0.335 RESID 85 (T): CB 70.071 70.071 68.794 1.277 RESID 85 (T): H 7.698 7.698 7.191 0.507 RESID 86 (V): N 121.812 121.812 120.398 1.414 RESID 86 (V): C 174.573 174.573 176.994 -2.421 RESID 86 (V): CA 62.811 62.811 63.956 -1.145 RESID 86 (V): CB 32.730 32.730 32.235 0.495 RESID 86 (V): H 7.874 7.874 7.275 0.599 RESID 87 (E): N 124.330 124.330 119.555 4.775 RESID 87 (E): C 176.280 176.280 177.277 -0.997 RESID 87 (E): CA 56.877 56.877 58.975 -2.098 RESID 87 (E): CB 29.852 29.852 29.802 0.050 RESID 87 (E): H 8.403 8.403 8.032 0.371 RESID 88 (K): N 122.065 122.065 116.896 5.169 RESID 88 (K): C 176.966 176.966 176.184 0.782 RESID 88 (K): CA 56.799 56.799 56.284 0.515 RESID 88 (K): CB 32.597 32.597 33.941 -1.343 RESID 88 (K): H 8.330 8.330 8.175 0.155 RESID 89 (S): N 116.192 116.192 118.157 -1.965 RESID 89 (S): C 176.865 176.865 173.164 3.701 RESID 89 (S): CA 59.008 59.008 58.738 0.270 RESID 89 (S): CB 63.765 63.765 63.889 -0.124 RESID 89 (S): H 8.247 8.247 8.205 0.042 RESID 90 (E): N 122.006 122.006 122.152 -0.146 RESID 90 (E): C 174.702 174.702 176.391 -1.689 RESID 90 (E): CA 57.231 57.231 56.535 0.696 RESID 90 (E): CB 29.442 29.442 31.038 -1.596 RESID 90 (E): H 8.560 8.560 8.600 -0.040 RESID 91 (G): N 110.052 110.052 111.634 -1.582 RESID 91 (G): C 177.170 177.170 173.868 3.302 RESID 91 (G): CA 45.634 45.634 45.446 0.188 RESID 91 (G): H 8.358 8.358 8.633 -0.275 RESID 92 (Q): N 120.053 120.053 119.149 0.904 RESID 92 (Q): C 173.905 173.905 174.116 -0.211 RESID 92 (Q): CA 55.261 55.261 54.963 0.298 RESID 92 (Q): CB 29.573 29.573 30.857 -1.284 RESID 92 (Q): H 8.075 8.075 7.642 0.433 RESID 93 (V): N 123.434 123.434 120.043 3.391 RESID 93 (V): C 175.667 175.667 174.698 0.969 RESID 93 (V): CA 62.914 62.914 61.919 0.995 RESID 93 (V): CB 32.629 32.629 33.412 -0.783 RESID 93 (V): H 8.370 8.370 8.328 0.042 RESID 94 (D): N 125.761 125.761 123.504 2.257 RESID 94 (D): C 175.704 175.704 176.095 -0.391 RESID 94 (D): CA 53.743 53.743 54.762 -1.019 RESID 94 (D): CB 40.771 40.771 40.224 0.547 RESID 94 (D): H 8.550 8.550 7.977 0.573 RESID 95 (V): N 125.064 125.064 118.307 6.757 RESID 95 (V): C 176.465 176.465 176.798 -0.333 RESID 95 (V): CA 65.487 65.487 63.471 2.015 RESID 95 (V): CB 31.773 31.773 31.883 -0.110 RESID 95 (V): H 8.300 8.300 7.357 0.943 RESID 96 (E): N 120.880 120.880 122.357 -1.477 RESID 96 (E): C 177.523 177.523 177.883 -0.360 RESID 96 (E): CA 59.157 59.157 58.592 0.565 RESID 96 (E): CB 28.575 28.575 29.376 -0.801 RESID 96 (E): H 8.297 8.297 8.399 -0.102 RESID 97 (K): N 121.943 121.943 119.616 2.327 RESID 97 (K): C 179.434 179.434 178.411 1.023 RESID 97 (K): CA 59.186 59.186 58.740 0.446 RESID 97 (K): CB 32.036 32.036 32.629 -0.593 RESID 97 (K): H 7.979 7.979 8.178 -0.199 RESID 98 (W): N 121.420 121.420 121.216 0.204 RESID 98 (W): C 178.673 178.673 178.416 0.257 RESID 98 (W): CA 60.176 60.176 60.288 -0.112 RESID 98 (W): CB 29.340 29.340 28.835 0.505 RESID 98 (W): H 8.202 8.202 8.362 -0.160 RESID 99 (K): N 118.236 118.236 117.685 0.551 RESID 99 (K): C 177.374 177.374 179.022 -1.648 RESID 99 (K): CA 59.812 59.812 58.954 0.858 RESID 99 (K): CB 32.042 32.042 31.639 0.403 RESID 99 (K): H 8.346 8.346 8.599 -0.253 RESID 100 (F): N 120.365 120.365 121.657 -1.292 RESID 100 (F): C 179.193 179.193 177.457 1.736 RESID 100 (F): CA 60.902 60.902 61.763 -0.861 RESID 100 (F): CB 38.875 38.875 39.422 -0.547 RESID 100 (F): H 7.916 7.916 7.753 0.163 RESID 101 (M): N 121.837 121.837 120.565 1.272 RESID 101 (M): C 178.172 178.172 178.372 -0.200 RESID 101 (M): CA 58.625 58.625 59.176 -0.551 RESID 101 (M): CB 32.081 32.081 32.880 -0.799 RESID 101 (M): H 8.393 8.393 8.313 0.080 RESID 102 (M): N 119.901 119.901 118.432 1.469 RESID 102 (M): C 178.655 178.655 177.573 1.082 RESID 102 (M): CA 57.867 57.867 59.469 -1.602 RESID 102 (M): CB 32.414 32.414 32.626 -0.211 RESID 102 (M): H 8.174 8.174 8.525 -0.351 RESID 103 (K): N 120.555 120.555 119.412 1.143 RESID 103 (K): C 177.857 177.857 179.134 -1.277 RESID 103 (K): CA 58.592 58.592 59.700 -1.108 RESID 103 (K): CB 31.816 31.816 32.312 -0.496 RESID 103 (K): H 7.899 7.899 7.957 -0.058 RESID 104 (T): N 115.450 115.450 115.545 -0.095 RESID 104 (T): C 179.267 179.267 176.156 3.111 RESID 104 (T): CA 64.914 64.914 66.539 -1.625 RESID 104 (T): CB 69.103 69.103 68.721 0.382 RESID 104 (T): H 7.895 7.895 7.992 -0.097 RESID 105 (A): N 124.862 124.862 124.004 0.858 RESID 105 (A): C 176.057 176.057 179.163 -3.106 RESID 105 (A): CA 54.106 54.106 55.023 -0.917 RESID 105 (A): CB 18.493 18.493 18.361 0.132 RESID 105 (A): H 7.896 7.896 7.926 -0.030 RESID 106 (Q): N 117.285 117.285 116.558 0.727 RESID 106 (Q): C 178.655 178.655 178.472 0.183 RESID 106 (Q): CA 56.913 56.913 57.708 -0.795 RESID 106 (Q): CB 29.148 29.148 28.817 0.331 RESID 106 (Q): H 7.944 7.944 8.172 -0.228 RESID 107 (G): N 107.494 107.494 108.724 -1.230 RESID 107 (G): C 177.597 177.597 175.445 2.152 RESID 107 (G): CA 45.975 45.975 45.378 0.597 RESID 107 (G): H 7.852 7.852 7.784 0.068 RESID 108 (G): N 109.642 109.642 109.736 -0.094 RESID 108 (G): C 174.740 174.740 174.186 0.554 RESID 108 (G): CA 45.151 45.151 45.614 -0.463 RESID 108 (G): H 8.313 8.313 8.005 0.308 RESID 109 (G): N 108.058 108.058 107.480 0.578 RESID 109 (G): C 174.313 174.313 172.023 2.290 RESID 109 (G): CA 44.659 44.659 44.601 0.058 RESID 109 (G): H 8.059 8.059 8.118 -0.059 RESID 110 (H): N 118.432 118.432 115.345 3.087 RESID 110 (H): C 173.348 173.348 173.460 -0.112 RESID 110 (H): CA 55.590 55.590 55.109 0.481 RESID 110 (H): CB 28.502 28.502 32.686 -4.184 RESID 110 (H): H 8.261 8.261 8.176 0.085 RESID 111 (R): N 122.052 122.052 117.916 4.136 RESID 111 (R): C 174.908 174.908 174.921 -0.013 RESID 111 (R): CA 55.233 55.233 55.622 -0.389 RESID 111 (R): CB 31.125 31.125 32.768 -1.643 RESID 111 (R): H 8.597 8.597 8.868 -0.271 RESID 112 (T): N 120.248 120.248 117.703 2.545 RESID 112 (T): C 176.447 176.447 174.432 2.015 RESID 112 (T): CA 63.723 63.723 63.004 0.719 RESID 112 (T): CB 68.984 68.984 69.332 -0.348 RESID 112 (T): H 8.577 8.577 8.420 0.157 RESID 113 (L): N 130.382 130.382 126.794 3.588 RESID 113 (L): C 174.294 174.294 175.431 -1.137 RESID 113 (L): CA 56.791 56.791 54.670 2.121 RESID 113 (L): CB 41.705 41.705 42.534 -0.829 RESID 113 (L): H 8.515 8.515 8.894 -0.379 RESID 114 (L): N 118.829 118.829 122.219 -3.390 RESID 114 (L): C 175.278 175.278 176.712 -1.434 RESID 114 (L): CA 51.667 51.667 52.585 -0.918 RESID 114 (L): CB 42.454 42.454 44.364 -1.910 RESID 114 (L): H 6.454 6.454 7.995 -1.541 RESID 115 (Y): N 119.059 119.059 121.334 -2.275 RESID 115 (Y): C 177.152 177.152 177.380 -0.228 RESID 115 (Y): CA 62.452 62.452 60.693 1.759 RESID 115 (Y): CB 38.058 38.058 37.988 0.070 RESID 115 (Y): H 8.797 8.797 8.701 0.096 RESID 116 (G): N 115.795 115.795 113.336 2.459 RESID 116 (G): C 178.061 178.061 173.932 4.129 RESID 116 (G): CA 45.100 45.100 45.130 -0.031 RESID 116 (G): H 9.672 9.672 9.159 0.513 RESID 117 (H): N 122.193 122.193 121.640 0.553 RESID 117 (H): C 175.463 175.463 173.826 1.637 RESID 117 (H): CA 56.119 56.119 55.697 0.422 RESID 117 (H): CB 32.293 32.293 30.319 1.974 RESID 117 (H): H 8.113 8.113 7.828 0.285 RESID 118 (A): N 120.893 120.893 126.787 -5.894 RESID 118 (A): C 173.775 173.775 176.133 -2.358 RESID 118 (A): CA 50.378 50.378 51.431 -1.054 RESID 118 (A): CB 21.646 21.646 19.638 2.008 RESID 118 (A): H 9.458 9.458 8.885 0.573 RESID 120 (L): N 119.631 119.631 124.529 -4.898 RESID 120 (L): C 173.367 173.367 174.734 -1.367 RESID 120 (L): CA 56.217 56.217 52.680 3.537 RESID 120 (L): CB 39.519 39.519 43.651 -4.132 RESID 120 (L): H 8.746 8.746 8.212 0.534 RESID 121 (L): N 118.900 118.900 126.905 -8.005 RESID 121 (L): C 171.400 171.400 175.950 -4.550 RESID 121 (L): CA 52.852 52.852 53.781 -0.929 RESID 121 (L): CB 43.452 43.452 42.860 0.592 RESID 121 (L): H 8.590 8.590 8.593 -0.003 RESID 122 (R): N 123.588 123.588 124.991 -1.403 RESID 122 (R): C 176.465 176.465 175.482 0.983 RESID 122 (R): CA 54.403 54.403 53.953 0.450 RESID 122 (R): CB 32.897 32.897 31.699 1.198 RESID 122 (R): H 9.077 9.077 8.810 0.267 RESID 123 (H): N 131.440 131.440 127.504 3.936 RESID 123 (H): C 175.704 175.704 175.559 0.145 RESID 123 (H): CA 56.637 56.637 56.867 -0.230 RESID 123 (H): CB 31.261 31.261 30.198 1.063 RESID 123 (H): H 9.622 9.622 8.488 1.134 RESID 124 (S): N 127.024 127.024 125.325 1.699 RESID 124 (S): C 175.686 175.686 175.607 0.079 RESID 124 (S): CA 62.010 62.010 61.092 0.918 RESID 124 (S): CB 62.912 62.912 62.835 0.077 RESID 124 (S): H 7.840 7.840 7.769 0.071 RESID 125 (Y): N 119.708 119.708 120.817 -1.109 RESID 125 (Y): C 180.696 180.696 176.848 3.848 RESID 125 (Y): CA 60.903 60.903 61.026 -0.123 RESID 125 (Y): CB 38.744 38.744 38.428 0.316 RESID 125 (Y): H 8.746 8.746 7.438 1.308 RESID 126 (S): N 110.333 110.333 113.076 -2.743 RESID 126 (S): C 176.543 176.543 176.102 0.441 RESID 126 (S): CA 59.366 59.366 59.719 -0.353 RESID 126 (S): CB 65.282 65.282 64.562 0.719 RESID 126 (S): H 7.004 7.004 8.029 -1.025 RESID 127 (G): N 113.322 113.322 110.462 2.860 RESID 127 (G): C 176.428 176.428 174.314 2.114 RESID 127 (G): CA 46.064 46.064 45.007 1.058 RESID 127 (G): H 8.181 8.181 8.424 -0.243 RESID 128 (M): N 118.598 118.598 119.566 -0.968 RESID 128 (M): C 173.200 173.200 175.088 -1.888 RESID 128 (M): CA 55.429 55.429 56.672 -1.243 RESID 128 (M): CB 35.988 35.988 34.144 1.844 RESID 128 (M): H 7.551 7.551 7.526 0.025 RESID 129 (Y): N 116.715 116.715 114.446 2.269 RESID 129 (Y): C 172.884 172.884 175.866 -2.982 RESID 129 (Y): CA 58.658 58.658 57.145 1.513 RESID 129 (Y): CB 40.914 40.914 41.175 -0.261 RESID 129 (Y): H 8.923 8.923 8.566 0.357 RESID 130 (L): N 123.061 123.061 124.493 -1.432 RESID 130 (L): C 176.677 176.677 176.461 0.216 RESID 130 (L): CA 56.311 56.311 56.262 0.049 RESID 130 (L): CB 42.909 42.909 42.409 0.500 RESID 130 (L): H 8.236 8.236 9.005 -0.769 RESID 131 (C): N 126.618 126.618 127.293 -0.675 RESID 131 (C): C 177.616 177.616 173.170 4.446 RESID 131 (C): CA 57.028 57.028 57.267 -0.239 RESID 131 (C): CB 32.339 32.339 30.832 1.507 RESID 131 (C): H 9.516 9.516 9.500 0.016 RESID 132 (C): N 124.860 124.860 127.838 -2.978 RESID 132 (C): C 172.309 172.309 174.449 -2.140 RESID 132 (C): CA 59.436 59.436 58.023 1.413 RESID 132 (C): CB 27.383 27.383 25.749 1.634 RESID 132 (C): H 8.142 8.142 8.352 -0.210 RESID 133 (L): N 131.382 131.382 127.698 3.684 RESID 133 (L): C 174.035 174.035 178.022 -3.987 RESID 133 (L): CA 54.799 54.799 55.050 -0.251 RESID 133 (L): CB 41.109 41.109 42.551 -1.442 RESID 133 (L): H 9.008 9.008 8.224 0.784 RESID 134 (S): N 112.103 112.103 114.314 -2.211 RESID 134 (S): C 175.519 175.519 174.344 1.175 RESID 134 (S): CA 58.320 58.320 58.793 -0.473 RESID 134 (S): CB 63.979 63.979 62.631 1.348 RESID 134 (S): H 8.229 8.229 8.546 -0.317 RESID 135 (T): N 111.693 111.693 111.921 -0.228 RESID 135 (T): C 174.535 174.535 175.295 -0.760 RESID 135 (T): CA 60.703 60.703 60.719 -0.016 RESID 135 (T): CB 70.624 70.624 70.316 0.308 RESID 135 (T): H 7.292 7.292 7.242 0.050 RESID 136 (S): N 117.260 117.260 122.890 -5.630 RESID 136 (S): C 173.478 173.478 174.800 -1.322 RESID 136 (S): CA 57.537 57.537 61.936 -4.399 RESID 136 (S): CB 64.593 64.593 63.652 0.941 RESID 136 (S): H 8.544 8.544 8.878 -0.334 RESID 137 (R): N 124.804 124.804 113.815 10.989 RESID 137 (R): C 175.000 175.000 176.134 -1.134 RESID 137 (R): CA 56.922 56.922 56.525 0.397 RESID 137 (R): CB 30.733 30.733 31.957 -1.224 RESID 137 (R): H 9.231 9.231 8.201 1.030 RESID 138 (S): N 126.225 126.225 115.288 10.937 RESID 138 (S): C 175.871 175.871 174.730 1.141 RESID 138 (S): CA 61.891 61.891 58.387 3.504 RESID 138 (S): CB 62.730 62.730 64.239 -1.509 RESID 138 (S): H 7.891 7.891 8.326 -0.435 RESID 140 (T): N 114.799 114.799 118.921 -4.122 RESID 140 (T): C 173.756 173.756 172.644 1.112 RESID 140 (T): CA 62.895 62.895 61.610 1.285 RESID 140 (T): CB 69.332 69.332 70.278 -0.946 RESID 140 (T): H 8.168 8.168 7.638 0.530 RESID 141 (D): N 121.772 121.772 124.089 -2.317 RESID 141 (D): C 174.795 174.795 175.713 -0.918 RESID 141 (D): CA 54.001 54.001 54.366 -0.365 RESID 141 (D): CB 40.914 40.914 42.005 -1.091 RESID 141 (D): H 8.049 8.049 8.581 -0.532 RESID 142 (K): N 121.585 121.585 123.020 -1.435 RESID 142 (K): C 176.274 176.274 177.048 -0.774 RESID 142 (K): CA 57.106 57.106 54.188 2.918 RESID 142 (K): CB 31.369 31.369 33.693 -2.324 RESID 142 (K): H 8.376 8.376 8.427 -0.051 RESID 143 (L): N 119.604 119.604 121.433 -1.829 RESID 143 (L): C 176.798 176.798 177.590 -0.792 RESID 143 (L): CA 55.261 55.261 57.199 -1.938 RESID 143 (L): CB 41.487 41.487 41.275 0.212 RESID 143 (L): H 8.262 8.262 8.479 -0.217 RESID 144 (A): N 123.881 123.881 117.578 6.303 RESID 144 (A): C 176.410 176.410 176.373 0.037 RESID 144 (A): CA 51.335 51.335 50.875 0.460 RESID 144 (A): CB 20.924 20.924 21.071 -0.147 RESID 144 (A): H 7.614 7.614 7.506 0.108 RESID 145 (F): N 120.083 120.083 117.801 2.282 RESID 145 (F): C 176.948 176.948 175.606 1.342 RESID 145 (F): CA 55.872 55.872 56.732 -0.860 RESID 145 (F): CB 42.468 42.468 41.343 1.125 RESID 145 (F): H 8.647 8.647 8.645 0.002 RESID 146 (D): N 119.893 119.893 120.306 -0.413 RESID 146 (D): C 175.519 175.519 174.457 1.062 RESID 146 (D): CA 54.679 54.679 54.705 -0.026 RESID 146 (D): CB 42.169 42.169 42.883 -0.714 RESID 146 (D): H 8.692 8.692 8.936 -0.244 RESID 147 (V): N 118.800 118.800 121.666 -2.866 RESID 147 (V): C 174.053 174.053 175.556 -1.503 RESID 147 (V): CA 60.671 60.671 61.386 -0.715 RESID 147 (V): CB 35.326 35.326 33.074 2.252 RESID 147 (V): H 8.224 8.224 8.509 -0.285 RESID 148 (G): N 113.226 113.226 114.632 -1.406 RESID 148 (G): C 175.141 175.141 172.210 2.931 RESID 148 (G): CA 45.384 45.384 43.873 1.511 RESID 148 (G): H 8.594 8.594 8.927 -0.333 RESID 149 (L): N 120.880 120.880 119.297 1.583 RESID 149 (L): C 170.973 170.973 175.393 -4.420 RESID 149 (L): CA 53.299 53.299 53.635 -0.336 RESID 149 (L): CB 43.938 43.938 45.700 -1.762 RESID 149 (L): H 8.303 8.303 8.143 0.160 RESID 150 (Q): N 118.978 118.978 119.192 -0.214 RESID 150 (Q): C 177.133 177.133 175.683 1.450 RESID 150 (Q): CA 54.723 54.723 55.180 -0.457 RESID 150 (Q): CB 32.690 32.690 32.698 -0.008 RESID 150 (Q): H 9.115 9.115 8.616 0.499 RESID 151 (E): N 121.344 121.344 123.878 -2.534 RESID 151 (E): C 175.333 175.333 175.990 -0.657 RESID 151 (E): CA 59.140 59.140 58.445 0.695 RESID 151 (E): CB 30.735 30.735 29.905 0.830 RESID 151 (E): H 9.142 9.142 8.790 0.352 RESID 152 (D): N 117.494 117.494 118.556 -1.062 RESID 152 (D): C 176.391 176.391 176.638 -0.247 RESID 152 (D): CA 54.139 54.139 54.478 -0.339 RESID 152 (D): CB 41.920 41.920 41.830 0.090 RESID 152 (D): H 8.023 8.023 8.148 -0.125 RESID 153 (T): N 111.969 111.969 108.166 3.803 RESID 153 (T): C 175.964 175.964 174.722 1.242 RESID 153 (T): CA 61.894 61.894 62.233 -0.339 RESID 153 (T): CB 68.903 68.903 69.407 -0.504 RESID 153 (T): H 7.985 7.985 8.144 -0.159 RESID 154 (T): N 113.978 113.978 114.145 -0.167 RESID 154 (T): C 175.000 175.000 175.350 -0.350 RESID 154 (T): CA 62.359 62.359 63.565 -1.206 RESID 154 (T): CB 69.210 69.210 68.383 0.827 RESID 154 (T): H 7.790 7.790 7.734 0.056 RESID 155 (G): N 108.411 108.411 114.596 -6.185 RESID 155 (G): C 174.702 174.702 172.289 2.413 RESID 155 (G): CA 44.737 44.737 44.712 0.025 RESID 155 (G): H 7.639 7.639 7.861 -0.222 RESID 156 (E): N 118.666 118.666 119.519 -0.853 RESID 156 (E): C 173.571 173.571 178.052 -4.481 RESID 156 (E): CA 59.352 59.352 56.986 2.366 RESID 156 (E): CB 31.248 31.248 30.321 0.927 RESID 156 (E): H 8.606 8.606 8.690 -0.084 RESID 157 (A): N 118.664 118.664 124.073 -5.409 RESID 157 (A): C 177.727 177.727 178.464 -0.737 RESID 157 (A): CA 55.063 55.063 54.567 0.496 RESID 157 (A): CB 18.856 18.856 18.197 0.659 RESID 157 (A): H 8.159 8.159 8.456 -0.297 RESID 158 (C): N 114.681 114.681 114.751 -0.070 RESID 158 (C): C 179.972 179.972 173.658 6.314 RESID 158 (C): CA 57.585 57.585 59.011 -1.426 RESID 158 (C): CB 27.977 27.977 26.622 1.355 RESID 158 (C): H 7.973 7.973 8.265 -0.292 RESID 165 (A): N 122.416 122.416 127.390 -4.974 RESID 165 (A): C 176.743 176.743 177.850 -1.107 RESID 165 (A): CA 52.390 52.390 53.953 -1.563 RESID 165 (A): CB 20.486 20.486 19.259 1.227 RESID 165 (A): H 8.190 8.190 8.613 -0.423 RESID 166 (S): N 111.681 111.681 112.789 -1.108 RESID 166 (S): C 176.876 176.876 174.624 2.252 RESID 166 (S): CA 56.863 56.863 57.105 -0.242 RESID 166 (S): CB 65.738 65.738 64.256 1.482 RESID 166 (S): H 7.690 7.690 7.531 0.159 RESID 167 (K): N 121.655 121.655 120.019 1.636 RESID 167 (K): C 175.241 175.241 176.503 -1.262 RESID 167 (K): CA 55.297 55.297 57.096 -1.799 RESID 167 (K): CB 31.364 31.364 32.231 -0.867 RESID 167 (K): H 8.230 8.230 8.502 -0.272 RESID 168 (Q): N 117.832 117.832 116.917 0.915 RESID 168 (Q): C 176.836 176.836 175.853 0.983 RESID 168 (Q): CA 57.366 57.366 56.545 0.821 RESID 168 (Q): CB 28.979 28.979 28.834 0.145 RESID 168 (Q): H 8.134 8.134 8.115 0.019 RESID 169 (R): N 117.052 117.052 118.950 -1.898 RESID 169 (R): C 175.946 175.946 175.371 0.575 RESID 169 (R): CA 52.885 52.885 54.856 -1.972 RESID 169 (R): CB 32.795 32.795 30.828 1.967 RESID 169 (R): H 7.209 7.209 7.862 -0.653 RESID 170 (S): N 114.335 114.335 114.638 -0.303 RESID 170 (S): C 174.387 174.387 173.538 0.849 RESID 170 (S): CA 56.976 56.976 56.674 0.302 RESID 170 (S): CB 66.348 66.348 66.664 -0.316 RESID 170 (S): H 8.279 8.279 8.557 -0.278 RESID 171 (E): N 121.428 121.428 121.587 -0.159 RESID 171 (E): C 173.293 173.293 177.214 -3.921 RESID 171 (E): CA 58.658 58.658 57.345 1.313 RESID 171 (E): CB 28.693 28.693 28.720 -0.027 RESID 171 (E): H 8.540 8.540 8.709 -0.169 RESID 172 (G): N 113.162 113.162 115.481 -2.319 RESID 172 (G): C 177.504 177.504 174.405 3.099 RESID 172 (G): CA 45.452 45.452 44.886 0.565 RESID 172 (G): H 8.676 8.676 8.995 -0.319 RESID 173 (E): N 119.545 119.545 121.458 -1.913 RESID 173 (E): C 173.311 173.311 176.095 -2.784 RESID 173 (E): CA 55.689 55.689 56.702 -1.013 RESID 173 (E): CB 31.204 31.204 30.791 0.412 RESID 173 (E): H 7.805 7.805 7.885 -0.080 RESID 174 (K): N 120.834 120.834 121.073 -0.239 RESID 174 (K): C 175.352 175.352 176.858 -1.506 RESID 174 (K): CA 57.207 57.207 57.047 0.161 RESID 174 (K): CB 34.185 34.185 32.908 1.277 RESID 174 (K): H 8.215 8.215 8.503 -0.288 RESID 175 (V): N 122.529 122.529 124.113 -1.584 RESID 175 (V): C 176.595 176.595 175.249 1.346 RESID 175 (V): CA 63.046 63.046 61.923 1.123 RESID 175 (V): CB 31.265 31.265 31.930 -0.665 RESID 175 (V): H 7.914 7.914 8.531 -0.617 RESID 176 (R): N 127.622 127.622 127.555 0.067 RESID 176 (R): C 175.742 175.742 176.922 -1.180 RESID 176 (R): CA 55.767 55.767 54.773 0.994 RESID 176 (R): CB 30.480 30.480 31.392 -0.912 RESID 176 (R): H 7.570 7.570 8.662 -1.092 RESID 177 (V): N 122.521 122.521 122.617 -0.096 RESID 177 (V): C 177.523 177.523 177.056 0.467 RESID 177 (V): CA 65.322 65.322 64.477 0.845 RESID 177 (V): CB 31.431 31.431 31.361 0.070 RESID 177 (V): H 8.276 8.276 7.986 0.290 RESID 179 (D): N 122.577 122.577 123.822 -1.245 RESID 179 (D): C 174.554 174.554 175.616 -1.062 RESID 179 (D): CA 54.687 54.687 55.177 -0.490 RESID 179 (D): CB 40.417 40.417 41.507 -1.090 RESID 179 (D): H 7.848 7.848 7.919 -0.071 RESID 180 (D): N 121.916 121.916 123.706 -1.790 RESID 180 (D): C 174.610 174.610 176.226 -1.616 RESID 180 (D): CA 54.379 54.379 55.209 -0.830 RESID 180 (D): CB 42.178 42.178 40.885 1.293 RESID 180 (D): H 8.521 8.521 8.496 0.025 RESID 181 (L): N 121.499 121.499 123.305 -1.806 RESID 181 (L): C 175.166 175.166 176.757 -1.591 RESID 181 (L): CA 54.379 54.379 53.716 0.663 RESID 181 (L): CB 45.395 45.395 44.430 0.965 RESID 181 (L): H 9.782 9.782 9.052 0.730 RESID 185 (S): N 122.939 122.939 123.386 -0.447 RESID 185 (S): C 175.871 175.871 175.349 0.522 RESID 185 (S): CA 57.514 57.514 58.914 -1.400 RESID 185 (S): CB 62.772 62.772 63.197 -0.425 RESID 185 (S): H 9.183 9.183 8.981 0.202 RESID 186 (V): N 131.799 131.799 127.230 4.569 RESID 186 (V): C 177.226 177.226 176.814 0.412 RESID 186 (V): CA 65.883 65.883 65.330 0.553 RESID 186 (V): CB 31.190 31.190 31.192 -0.002 RESID 186 (V): H 8.285 8.285 8.242 0.043 RESID 187 (S): N 110.228 110.228 115.360 -5.132 RESID 187 (S): C 177.077 177.077 175.340 1.737 RESID 187 (S): CA 60.200 60.200 60.929 -0.729 RESID 187 (S): CB 62.264 62.264 63.499 -1.235 RESID 187 (S): H 7.000 7.000 8.057 -1.057 RESID 188 (S): N 115.022 115.022 114.062 0.960 RESID 188 (S): C 176.632 176.632 173.778 2.854 RESID 188 (S): CA 58.889 58.889 57.440 1.449 RESID 188 (S): CB 66.818 66.818 63.854 2.964 RESID 188 (S): H 7.886 7.886 7.326 0.560 RESID 189 (E): N 118.477 118.477 118.428 0.049 RESID 189 (E): C 175.000 175.000 174.699 0.301 RESID 189 (E): CA 58.562 58.562 57.977 0.585 RESID 189 (E): CB 27.420 27.420 27.290 0.130 RESID 189 (E): H 7.929 7.929 8.435 -0.506 RESID 190 (R): N 116.828 116.828 117.310 -0.482 RESID 190 (R): C 173.868 173.868 176.087 -2.219 RESID 190 (R): CA 54.238 54.238 54.520 -0.282 RESID 190 (R): CB 32.141 32.141 32.800 -0.659 RESID 190 (R): H 6.723 6.723 7.224 -0.501 RESID 191 (Y): N 118.733 118.733 121.546 -2.813 RESID 191 (Y): C 174.368 174.368 177.364 -2.996 RESID 191 (Y): CA 57.405 57.405 58.713 -1.308 RESID 191 (Y): CB 39.444 39.444 39.470 -0.026 RESID 191 (Y): H 8.912 8.912 9.009 -0.097 RESID 192 (L): N 123.460 123.460 124.614 -1.154 RESID 192 (L): C 176.753 176.753 176.116 0.637 RESID 192 (L): CA 57.061 57.061 54.198 2.863 RESID 192 (L): CB 41.351 41.351 40.616 0.735 RESID 192 (L): H 8.836 8.836 8.921 -0.085 RESID 193 (H): N 134.195 134.195 125.134 9.061 RESID 193 (H): C 178.766 178.766 174.465 4.301 RESID 193 (H): CA 56.349 56.349 56.160 0.189 RESID 193 (H): CB 31.613 31.613 31.785 -0.172 RESID 193 (H): H 10.227 10.227 8.887 1.340 RESID 194 (L): N 128.500 128.500 126.872 1.628 RESID 194 (L): C 170.268 170.268 175.084 -4.816 RESID 194 (L): CA 54.139 54.139 54.027 0.112 RESID 194 (L): CB 44.036 44.036 43.406 0.630 RESID 194 (L): H 7.784 7.784 7.681 0.103 RESID 195 (S): N 122.195 122.195 122.357 -0.162 RESID 195 (S): C 174.740 174.740 173.181 1.559 RESID 195 (S): CA 56.814 56.814 56.824 -0.010 RESID 195 (S): CB 66.260 66.260 65.727 0.533 RESID 195 (S): H 9.042 9.042 8.999 0.043 RESID 196 (Y): N 124.809 124.809 127.887 -3.078 RESID 196 (Y): C 172.439 172.439 175.478 -3.039 RESID 196 (Y): CA 57.019 57.019 56.548 0.471 RESID 196 (Y): CB 39.817 39.817 38.501 1.316 RESID 196 (Y): H 8.657 8.657 8.844 -0.187 RESID 197 (G): N 114.111 114.111 115.167 -1.056 RESID 197 (G): C 176.113 176.113 174.173 1.940 RESID 197 (G): CA 45.492 45.492 44.190 1.302 RESID 197 (G): H 8.030 8.030 8.159 -0.129 RESID 200 (S): N 113.158 113.158 116.046 -2.888 RESID 200 (S): C 172.661 172.661 171.937 0.724 RESID 200 (S): CA 56.890 56.890 57.445 -0.555 RESID 200 (S): CB 65.522 65.522 64.827 0.695 RESID 200 (S): H 6.893 6.893 7.350 -0.457 RESID 201 (W): N 122.521 122.521 120.482 2.039 RESID 201 (W): C 171.813 171.813 175.810 -3.997 RESID 201 (W): CA 56.990 56.990 56.072 0.918 RESID 201 (W): CB 31.501 31.501 31.835 -0.334 RESID 201 (W): H 8.243 8.243 8.246 -0.003 RESID 202 (H): N 121.171 121.171 118.399 2.772 RESID 202 (H): C 173.805 173.805 173.230 0.575 RESID 202 (H): CA 55.169 55.169 55.013 0.156 RESID 202 (H): CB 32.254 32.254 34.584 -2.329 RESID 202 (H): H 9.383 9.383 9.472 -0.089 RESID 203 (V): N 119.943 119.943 120.792 -0.849 RESID 203 (V): C 172.439 172.439 174.136 -1.697 RESID 203 (V): CA 58.683 58.683 59.715 -1.032 RESID 203 (V): CB 33.957 33.957 34.236 -0.279 RESID 203 (V): H 8.649 8.649 8.885 -0.236 RESID 204 (D): N 127.907 127.907 126.792 1.115 RESID 204 (D): C 173.162 173.162 173.740 -0.578 RESID 204 (D): CA 53.545 53.545 52.688 0.857 RESID 204 (D): CB 42.169 42.169 44.402 -2.233 RESID 204 (D): H 9.822 9.822 8.914 0.908 RESID 205 (A): N 121.047 121.047 121.045 0.002 RESID 205 (A): C 172.754 172.754 176.271 -3.517 RESID 205 (A): CA 50.147 50.147 50.531 -0.384 RESID 205 (A): CB 19.642 19.642 19.462 0.180 RESID 205 (A): H 9.176 9.176 8.377 0.799 RESID 206 (A): N 127.318 127.318 126.238 1.080 RESID 206 (A): C 176.465 176.465 175.913 0.552 RESID 206 (A): CA 50.609 50.609 50.296 0.313 RESID 206 (A): CB 23.819 23.819 21.781 2.038 RESID 206 (A): H 9.088 9.088 8.004 1.084 RESID 207 (F): N 117.878 117.878 117.034 0.844 RESID 207 (F): C 176.576 176.576 175.721 0.855 RESID 207 (F): CA 59.714 59.714 58.703 1.011 RESID 207 (F): CB 38.239 38.239 38.850 -0.611 RESID 207 (F): H 8.953 8.953 8.428 0.525 RESID 208 (Q): N 117.531 117.531 117.136 0.395 RESID 208 (Q): C 175.166 175.166 175.522 -0.356 RESID 208 (Q): CA 55.096 55.096 53.971 1.125 RESID 208 (Q): CB 30.437 30.437 30.263 0.174 RESID 208 (Q): H 6.613 6.613 7.764 -1.151 RESID 209 (Q): N 117.318 117.318 122.188 -4.870 RESID 209 (Q): C 173.162 173.162 175.701 -2.539 RESID 209 (Q): CA 56.217 56.217 56.931 -0.714 RESID 209 (Q): CB 29.912 29.912 29.390 0.522 RESID 209 (Q): H 8.108 8.108 8.286 -0.178 RESID 210 (T): N 116.616 116.616 113.678 2.938 RESID 210 (T): C 176.150 176.150 172.806 3.344 RESID 210 (T): CA 62.848 62.848 61.994 0.854 RESID 210 (T): CB 73.244 73.244 70.643 2.601 RESID 210 (T): H 6.641 6.641 8.329 -1.688 RESID 211 (L): N 126.776 126.776 127.290 -0.514 RESID 211 (L): C 171.418 171.418 175.706 -4.288 RESID 211 (L): CA 55.012 55.012 54.847 0.165 RESID 211 (L): CB 41.627 41.627 42.328 -0.701 RESID 211 (L): H 8.418 8.418 8.394 0.024 RESID 212 (W): N 124.678 124.678 124.384 0.294 RESID 212 (W): C 175.742 175.742 175.780 -0.038 RESID 212 (W): CA 56.052 56.052 55.683 0.369 RESID 212 (W): CB 31.169 31.169 33.022 -1.853 RESID 212 (W): H 9.462 9.462 9.211 0.251 RESID 213 (S): N 118.197 118.197 116.439 1.758 RESID 213 (S): C 175.575 175.575 174.154 1.421 RESID 213 (S): CA 57.141 57.141 55.868 1.273 RESID 213 (S): CB 64.800 64.800 63.110 1.690 RESID 213 (S): H 9.642 9.642 9.375 0.267 RESID 214 (V): N 125.581 125.581 130.359 -4.778 RESID 214 (V): C 174.183 174.183 174.733 -0.550 RESID 214 (V): CA 61.398 61.398 61.895 -0.497 RESID 214 (V): CB 32.502 32.502 31.637 0.865 RESID 214 (V): H 8.433 8.433 8.581 -0.148 RESID 215 (A): N 130.074 130.074 131.450 -1.376 RESID 215 (A): C 174.647 174.647 174.537 0.110 RESID 215 (A): CA 49.058 49.058 48.379 0.679 RESID 215 (A): CB 20.299 20.299 20.669 -0.370 RESID 215 (A): H 8.572 8.572 8.462 0.110 N HA C CA CB H RESID 14 (L): -1.199 ----- -0.434 -0.147 1.847 -0.771 RESID 15 (R): -0.716 ----- -1.621 1.418 1.304 0.428 RESID 16 (T): -2.486 ----- 0.514 0.309 -0.334 0.183 RESID 17 (D): -5.054 ----- 0.223 1.656 -0.205 0.465 RESID 18 (D): 1.212 ----- -0.344 1.219 -0.706 0.426 RESID 19 (E): -0.638 ----- -1.414 -0.599 0.217 -0.250 RESID 20 (V): -2.204 ----- 3.089 0.129 0.569 0.600 RESID 21 (V): 0.417 ----- -0.079 0.952 -0.887 -0.322 RESID 22 (L): 1.048 ----- -1.051 1.550 0.342 1.333 RESID 23 (Q): -2.804 ----- 0.213 -0.367 0.656 0.445 RESID 24 (C): 0.287 ----- 0.437 -0.420 -0.392 -0.164 RESID 25 (T): -3.572 ----- -1.273 -0.972 1.059 -0.119 RESID 26 (A): -1.614 ----- -2.551 0.643 1.681 -0.036 RESID 27 (T): -2.022 ----- -0.636 0.569 -0.951 -0.118 RESID 28 (I): 0.936 ----- -0.682 -1.050 -0.822 -0.314 RESID 29 (H): 2.026 ----- 1.076 0.167 -0.243 0.671 RESID 31 (E): 1.844 ----- 1.271 0.010 -0.963 0.294 RESID 32 (Q): -2.877 ----- 0.549 0.154 -1.868 -0.018 RESID 33 (Q): 3.318 ----- 2.394 -0.207 0.059 0.126 RESID 34 (K): 3.918 ----- -1.871 0.584 -2.497 0.233 RESID 35 (L): 2.214 ----- 0.153 0.141 -1.166 0.245 RESID 36 (C): -3.391 ----- 1.648 0.584 0.393 0.129 RESID 37 (L): 0.432 ----- -0.921 0.919 0.409 -0.017 RESID 38 (A): -1.408 ----- -0.640 1.199 1.888 0.294 RESID 39 (A): -3.118 ----- -0.055 -0.192 -0.465 -0.841 RESID 40 (E): 1.336 ----- -0.071 0.925 -0.662 -0.225 RESID 41 (G): -0.871 ----- 3.043 0.309 ----- -0.559 RESID 43 (G): -4.044 ----- 1.814 -0.259 ----- 0.639 RESID 44 (N): -5.386 ----- -1.509 1.473 0.612 -0.665 RESID 45 (R): 3.783 ----- -0.713 -1.120 4.202 0.243 RESID 46 (L): 5.031 ----- -0.570 0.285 -0.306 0.631 RESID 47 (C): -1.535 ----- 1.577 -3.909 4.082 0.439 RESID 48 (F): -4.473 ----- -2.679 1.587 3.140 0.098 RESID 49 (L): 3.082 ----- 0.111 -0.507 -2.604 0.272 RESID 50 (E): 0.448 ----- 2.260 2.431 -3.214 -0.066 RESID 51 (S): -1.489 ----- 2.230 -0.873 -0.297 -0.397 RESID 52 (T): 0.658 ----- 0.220 0.695 0.400 -0.001 RESID 65 (C): -2.509 ----- 2.677 1.568 3.470 -0.211 RESID 66 (T): -5.754 ----- 6.858 -0.739 0.264 -0.446 RESID 67 (F): 0.887 ----- 0.435 -0.866 -0.999 0.270 RESID 68 (V): 2.178 ----- -1.913 -0.036 0.454 1.297 RESID 69 (L): -1.770 ----- -0.706 -1.500 0.348 -0.630 RESID 70 (E): 8.118 ----- -1.955 0.616 1.377 0.299 RESID 71 (Q): -6.864 ----- 1.205 -0.430 0.154 -0.362 RESID 72 (S): -0.182 ----- 0.668 -0.184 0.484 -0.286 RESID 73 (L): 4.077 ----- -2.097 0.136 1.265 0.639 RESID 74 (S): 1.234 ----- 1.616 0.474 0.458 0.055 RESID 75 (V): -4.243 ----- -2.960 0.334 -0.195 0.138 RESID 76 (R): -1.814 ----- -0.045 -0.963 -0.506 0.544 RESID 77 (A): 2.830 ----- -1.212 0.301 0.373 -0.326 RESID 78 (L): 1.047 ----- 2.242 0.585 -0.779 0.037 RESID 79 (Q): -0.547 ----- -0.552 0.046 -1.109 0.166 RESID 80 (E): -0.480 ----- 1.121 0.510 0.017 -0.015 RESID 81 (M): 1.980 ----- -0.242 0.352 -0.154 -0.115 RESID 82 (L): 1.289 ----- 1.025 0.695 -0.931 0.556 RESID 83 (A): 0.722 ----- -0.627 -0.513 -0.340 -0.245 RESID 84 (N): 0.380 ----- 2.800 -1.088 0.838 -0.256 RESID 85 (T): 5.327 ----- 0.251 -0.335 1.277 0.507 RESID 86 (V): 1.414 ----- -2.421 -1.145 0.495 0.599 RESID 87 (E): 4.775 ----- -0.997 -2.098 0.050 0.371 RESID 88 (K): 5.169 ----- 0.782 0.515 -1.343 0.155 RESID 89 (S): -1.965 ----- 3.701 0.270 -0.124 0.042 RESID 90 (E): -0.146 ----- -1.689 0.696 -1.596 -0.040 RESID 91 (G): -1.582 ----- 3.302 0.188 ----- -0.275 RESID 92 (Q): 0.904 ----- -0.211 0.298 -1.284 0.433 RESID 93 (V): 3.391 ----- 0.969 0.995 -0.783 0.042 RESID 94 (D): 2.257 ----- -0.391 -1.019 0.547 0.573 RESID 95 (V): 6.757 ----- -0.333 2.015 -0.110 0.943 RESID 96 (E): -1.477 ----- -0.360 0.565 -0.801 -0.102 RESID 97 (K): 2.327 ----- 1.023 0.446 -0.593 -0.199 RESID 98 (W): 0.204 ----- 0.257 -0.112 0.505 -0.160 RESID 99 (K): 0.551 ----- -1.648 0.858 0.403 -0.253 RESID 100 (F): -1.292 ----- 1.736 -0.861 -0.547 0.163 RESID 101 (M): 1.272 ----- -0.200 -0.551 -0.799 0.080 RESID 102 (M): 1.469 ----- 1.082 -1.602 -0.211 -0.351 RESID 103 (K): 1.143 ----- -1.277 -1.108 -0.496 -0.058 RESID 104 (T): -0.095 ----- 3.111 -1.625 0.382 -0.097 RESID 105 (A): 0.858 ----- -3.106 -0.917 0.132 -0.030 RESID 106 (Q): 0.727 ----- 0.183 -0.795 0.331 -0.228 RESID 107 (G): -1.230 ----- 2.152 0.597 ----- 0.068 RESID 108 (G): -0.094 ----- 0.554 -0.463 ----- 0.308 RESID 109 (G): 0.578 ----- 2.290 0.058 ----- -0.059 RESID 110 (H): 3.087 ----- -0.112 0.481 -4.184 0.085 RESID 111 (R): 4.136 ----- -0.013 -0.389 -1.643 -0.271 RESID 112 (T): 2.545 ----- 2.015 0.719 -0.348 0.157 RESID 113 (L): 3.588 ----- -1.137 2.121 -0.829 -0.379 RESID 114 (L): -3.390 ----- -1.434 -0.918 -1.910 -1.541 RESID 115 (Y): -2.275 ----- -0.228 1.759 0.070 0.096 RESID 116 (G): 2.459 ----- 4.129 -0.031 ----- 0.513 RESID 117 (H): 0.553 ----- 1.637 0.422 1.974 0.285 RESID 118 (A): -5.894 ----- -2.358 -1.054 2.008 0.573 RESID 120 (L): -4.898 ----- -1.367 3.537 -4.132 0.534 RESID 121 (L): -8.005 ----- -4.550 -0.929 0.592 -0.003 RESID 122 (R): -1.403 ----- 0.983 0.450 1.198 0.267 RESID 123 (H): 3.936 ----- 0.145 -0.230 1.063 1.134 RESID 124 (S): 1.699 ----- 0.079 0.918 0.077 0.071 RESID 125 (Y): -1.109 ----- 3.848 -0.123 0.316 1.308 RESID 126 (S): -2.743 ----- 0.441 -0.353 0.719 -1.025 RESID 127 (G): 2.860 ----- 2.114 1.058 ----- -0.243 RESID 128 (M): -0.968 ----- -1.888 -1.243 1.844 0.025 RESID 129 (Y): 2.269 ----- -2.982 1.513 -0.261 0.357 RESID 130 (L): -1.432 ----- 0.216 0.049 0.500 -0.769 RESID 131 (C): -0.675 ----- 4.446 -0.239 1.507 0.016 RESID 132 (C): -2.978 ----- -2.140 1.413 1.634 -0.210 RESID 133 (L): 3.684 ----- -3.987 -0.251 -1.442 0.784 RESID 134 (S): -2.211 ----- 1.175 -0.473 1.348 -0.317 RESID 135 (T): -0.228 ----- -0.760 -0.016 0.308 0.050 RESID 136 (S): -5.630 ----- -1.322 -4.399 0.941 -0.334 RESID 137 (R): 10.989 ----- -1.134 0.397 -1.224 1.030 RESID 138 (S): 10.937 ----- 1.141 3.504 -1.509 -0.435 RESID 140 (T): -4.122 ----- 1.112 1.285 -0.946 0.530 RESID 141 (D): -2.317 ----- -0.918 -0.365 -1.091 -0.532 RESID 142 (K): -1.435 ----- -0.774 2.918 -2.324 -0.051 RESID 143 (L): -1.829 ----- -0.792 -1.938 0.212 -0.217 RESID 144 (A): 6.303 ----- 0.037 0.460 -0.147 0.108 RESID 145 (F): 2.282 ----- 1.342 -0.860 1.125 0.002 RESID 146 (D): -0.413 ----- 1.062 -0.026 -0.714 -0.244 RESID 147 (V): -2.866 ----- -1.503 -0.715 2.252 -0.285 RESID 148 (G): -1.406 ----- 2.931 1.511 ----- -0.333 RESID 149 (L): 1.583 ----- -4.420 -0.336 -1.762 0.160 RESID 150 (Q): -0.214 ----- 1.450 -0.457 -0.008 0.499 RESID 151 (E): -2.534 ----- -0.657 0.695 0.830 0.352 RESID 152 (D): -1.062 ----- -0.247 -0.339 0.090 -0.125 RESID 153 (T): 3.803 ----- 1.242 -0.339 -0.504 -0.159 RESID 154 (T): -0.167 ----- -0.350 -1.206 0.827 0.056 RESID 155 (G): -6.185 ----- 2.413 0.025 ----- -0.222 RESID 156 (E): -0.853 ----- -4.481 2.366 0.927 -0.084 RESID 157 (A): -5.409 ----- -0.737 0.496 0.659 -0.297 RESID 158 (C): -0.070 ----- 6.314 -1.426 1.355 -0.292 RESID 165 (A): -4.974 ----- -1.107 -1.563 1.227 -0.423 RESID 166 (S): -1.108 ----- 2.252 -0.242 1.482 0.159 RESID 167 (K): 1.636 ----- -1.262 -1.799 -0.867 -0.272 RESID 168 (Q): 0.915 ----- 0.983 0.821 0.145 0.019 RESID 169 (R): -1.898 ----- 0.575 -1.972 1.967 -0.653 RESID 170 (S): -0.303 ----- 0.849 0.302 -0.316 -0.278 RESID 171 (E): -0.159 ----- -3.921 1.313 -0.027 -0.169 RESID 172 (G): -2.319 ----- 3.099 0.565 ----- -0.319 RESID 173 (E): -1.913 ----- -2.784 -1.013 0.412 -0.080 RESID 174 (K): -0.239 ----- -1.506 0.161 1.277 -0.288 RESID 175 (V): -1.584 ----- 1.346 1.123 -0.665 -0.617 RESID 176 (R): 0.067 ----- -1.180 0.994 -0.912 -1.092 RESID 177 (V): -0.096 ----- 0.467 0.845 0.070 0.290 RESID 179 (D): -1.245 ----- -1.062 -0.490 -1.090 -0.071 RESID 180 (D): -1.790 ----- -1.616 -0.830 1.293 0.025 RESID 181 (L): -1.806 ----- -1.591 0.663 0.965 0.730 RESID 185 (S): -0.447 ----- 0.522 -1.400 -0.425 0.202 RESID 186 (V): 4.569 ----- 0.412 0.553 -0.002 0.043 RESID 187 (S): -5.132 ----- 1.737 -0.729 -1.235 -1.057 RESID 188 (S): 0.960 ----- 2.854 1.449 2.964 0.560 RESID 189 (E): 0.049 ----- 0.301 0.585 0.130 -0.506 RESID 190 (R): -0.482 ----- -2.219 -0.282 -0.659 -0.501 RESID 191 (Y): -2.813 ----- -2.996 -1.308 -0.026 -0.097 RESID 192 (L): -1.154 ----- 0.637 2.863 0.735 -0.085 RESID 193 (H): 9.061 ----- 4.301 0.189 -0.172 1.340 RESID 194 (L): 1.628 ----- -4.816 0.112 0.630 0.103 RESID 195 (S): -0.162 ----- 1.559 -0.010 0.533 0.043 RESID 196 (Y): -3.078 ----- -3.039 0.471 1.316 -0.187 RESID 197 (G): -1.056 ----- 1.940 1.302 ----- -0.129 RESID 200 (S): -2.888 ----- 0.724 -0.555 0.695 -0.457 RESID 201 (W): 2.039 ----- -3.997 0.918 -0.334 -0.003 RESID 202 (H): 2.772 ----- 0.575 0.156 -2.329 -0.089 RESID 203 (V): -0.849 ----- -1.697 -1.032 -0.279 -0.236 RESID 204 (D): 1.115 ----- -0.578 0.857 -2.233 0.908 RESID 205 (A): 0.002 ----- -3.517 -0.384 0.180 0.799 RESID 206 (A): 1.080 ----- 0.552 0.313 2.038 1.084 RESID 207 (F): 0.844 ----- 0.855 1.011 -0.611 0.525 RESID 208 (Q): 0.395 ----- -0.356 1.125 0.174 -1.151 RESID 209 (Q): -4.870 ----- -2.539 -0.714 0.522 -0.178 RESID 210 (T): 2.938 ----- 3.344 0.854 2.601 -1.688 RESID 211 (L): -0.514 ----- -4.288 0.165 -0.701 0.024 RESID 212 (W): 0.294 ----- -0.038 0.369 -1.853 0.251 RESID 213 (S): 1.758 ----- 1.421 1.273 1.690 0.267 RESID 214 (V): -4.778 ----- -0.550 -0.497 0.865 -0.148 RESID 215 (A): -1.376 ----- 0.110 0.679 -0.370 0.110 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 175 Average Difference: 0.058 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.005 ppm Count: 175 Average Difference: -0.024 +/- 2.010 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 175 Average Difference: -0.117 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 163 Average Difference: -0.076 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 175 Average Difference: -0.024 +/- 0.485 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 119.913 2.088 RESID 13 (F): C 174.608 174.608 175.904 -1.296 RESID 13 (F): CA 56.445 56.445 56.245 0.200 RESID 13 (F): CB 41.650 41.650 41.894 -0.244 RESID 13 (F): H 8.209 8.209 8.291 -0.082 RESID 14 (L): N 122.475 122.475 123.684 -1.209 RESID 14 (L): C 175.630 175.630 175.965 -0.335 RESID 14 (L): CA 55.024 55.024 54.886 0.137 RESID 14 (L): CB 43.987 43.987 42.036 1.951 RESID 14 (L): H 8.264 8.264 9.028 -0.764 RESID 15 (R): N 121.510 121.510 122.961 -1.451 RESID 15 (R): C 175.630 175.630 177.273 -1.643 RESID 15 (R): CA 54.007 54.007 52.867 1.140 RESID 15 (R): CB 34.536 34.536 32.937 1.599 RESID 15 (R): H 8.653 8.653 8.222 0.431 RESID 16 (T): N 110.840 110.840 113.750 -2.910 RESID 16 (T): C 175.946 175.946 175.272 0.674 RESID 16 (T): CA 62.950 62.950 62.975 -0.025 RESID 16 (T): CB 69.276 69.276 69.261 0.015 RESID 16 (T): H 8.815 8.815 8.507 0.308 RESID 17 (D): N 114.036 114.036 116.966 -2.930 RESID 17 (D): C 175.686 175.686 174.927 0.759 RESID 17 (D): CA 57.735 57.735 57.288 0.447 RESID 17 (D): CB 39.928 39.928 40.279 -0.351 RESID 17 (D): H 9.241 9.241 8.916 0.325 RESID 18 (D): N 122.062 122.062 120.962 1.100 RESID 18 (D): C 175.946 175.946 175.879 0.067 RESID 18 (D): CA 56.214 56.214 54.788 1.426 RESID 18 (D): CB 40.985 40.985 41.574 -0.589 RESID 18 (D): H 8.035 8.035 7.644 0.391 RESID 19 (E): N 122.006 122.006 124.194 -2.188 RESID 19 (E): C 175.055 175.055 176.440 -1.385 RESID 19 (E): CA 55.262 55.262 56.416 -1.154 RESID 19 (E): CB 30.712 30.712 30.454 0.258 RESID 19 (E): H 8.274 8.274 8.655 -0.381 RESID 20 (V): N 118.214 118.214 120.188 -1.974 RESID 20 (V): C 176.855 176.855 173.737 3.118 RESID 20 (V): CA 59.054 59.054 58.885 0.169 RESID 20 (V): CB 36.780 36.780 36.353 0.427 RESID 20 (V): H 9.779 9.779 9.198 0.581 RESID 21 (V): N 115.443 115.443 113.991 1.452 RESID 21 (V): C 173.830 173.830 174.255 -0.425 RESID 21 (V): CA 60.308 60.308 59.523 0.785 RESID 21 (V): CB 34.625 34.625 35.158 -0.534 RESID 21 (V): H 8.167 8.167 8.431 -0.264 RESID 22 (L): N 128.072 128.072 127.275 0.797 RESID 22 (L): C 174.858 174.858 176.018 -1.160 RESID 22 (L): CA 55.656 55.656 54.318 1.338 RESID 22 (L): CB 42.545 42.545 42.235 0.310 RESID 22 (L): H 10.103 10.103 8.919 1.184 RESID 23 (Q): N 120.609 120.609 123.175 -2.566 RESID 23 (Q): C 175.500 175.500 175.259 0.241 RESID 23 (Q): CA 53.710 53.710 54.092 -0.382 RESID 23 (Q): CB 33.697 33.697 33.131 0.566 RESID 23 (Q): H 9.119 9.119 8.694 0.425 RESID 24 (C): N 118.659 118.659 118.701 -0.042 RESID 24 (C): C 174.443 174.443 173.759 0.684 RESID 24 (C): CA 55.261 55.261 56.069 -0.808 RESID 24 (C): CB 30.302 30.302 30.921 -0.619 RESID 24 (C): H 8.993 8.993 9.163 -0.170 RESID 25 (T): N 116.266 116.266 120.155 -3.889 RESID 25 (T): C 172.457 172.457 173.916 -1.459 RESID 25 (T): CA 61.858 61.858 63.378 -1.520 RESID 25 (T): CB 70.271 70.271 68.944 1.327 RESID 25 (T): H 8.480 8.480 8.626 -0.146 RESID 26 (A): N 129.739 129.739 131.159 -1.420 RESID 26 (A): C 172.717 172.717 175.172 -2.455 RESID 26 (A): CA 50.642 50.642 49.899 0.743 RESID 26 (A): CB 21.315 21.315 19.804 1.511 RESID 26 (A): H 8.590 8.590 8.676 -0.086 RESID 27 (T): N 116.574 116.574 119.086 -2.512 RESID 27 (T): C 173.181 173.181 173.747 -0.566 RESID 27 (T): CA 61.919 61.919 61.370 0.549 RESID 27 (T): CB 69.696 69.696 70.677 -0.981 RESID 27 (T): H 8.110 8.110 8.285 -0.175 RESID 28 (I): N 126.342 126.342 125.569 0.773 RESID 28 (I): C 173.793 173.793 174.566 -0.773 RESID 28 (I): CA 60.407 60.407 61.251 -0.844 RESID 28 (I): CB 39.536 39.536 40.638 -1.102 RESID 28 (I): H 8.483 8.483 8.931 -0.448 RESID 29 (H): N 126.364 126.364 124.502 1.862 RESID 29 (H): C 175.259 175.259 174.191 1.068 RESID 29 (H): CA 57.174 57.174 57.115 0.059 RESID 29 (H): CB 28.029 28.029 28.204 -0.175 RESID 29 (H): H 9.110 9.110 8.427 0.683 RESID 31 (E): N 120.962 120.962 118.980 1.982 RESID 31 (E): C 175.575 175.575 174.345 1.230 RESID 31 (E): CA 55.394 55.394 55.102 0.292 RESID 31 (E): CB 31.576 31.576 33.019 -1.443 RESID 31 (E): H 8.047 8.047 7.721 0.326 RESID 32 (Q): N 123.171 123.171 124.109 -0.938 RESID 32 (Q): C 175.185 175.185 174.129 1.056 RESID 32 (Q): CA 54.496 54.496 54.339 0.157 RESID 32 (Q): CB 30.054 30.054 31.978 -1.924 RESID 32 (Q): H 8.646 8.646 8.683 -0.037 RESID 33 (Q): N 123.530 123.530 120.588 2.942 RESID 33 (Q): C 175.667 175.667 173.538 2.129 RESID 33 (Q): CA 54.616 54.616 54.828 -0.212 RESID 33 (Q): CB 31.748 31.748 32.439 -0.691 RESID 33 (Q): H 8.839 8.839 8.722 0.117 RESID 34 (K): N 124.601 124.601 120.790 3.811 RESID 34 (K): C 173.812 173.812 174.869 -1.057 RESID 34 (K): CA 55.755 55.755 55.163 0.592 RESID 34 (K): CB 32.712 32.712 35.536 -2.825 RESID 34 (K): H 8.589 8.589 8.579 0.010 RESID 35 (L): N 126.071 126.071 122.189 3.882 RESID 35 (L): C 175.445 175.445 175.854 -0.409 RESID 35 (L): CA 53.347 53.347 52.797 0.550 RESID 35 (L): CB 44.943 44.943 46.013 -1.070 RESID 35 (L): H 8.794 8.794 8.406 0.388 RESID 36 (C): N 118.373 118.373 118.633 -0.260 RESID 36 (C): C 176.057 176.057 175.359 0.698 RESID 36 (C): CA 57.174 57.174 55.335 1.839 RESID 36 (C): CB 30.306 30.306 29.006 1.300 RESID 36 (C): H 9.042 9.042 9.053 -0.011 RESID 37 (L): N 129.256 129.256 125.870 3.386 RESID 37 (L): C 174.090 174.090 175.322 -1.232 RESID 37 (L): CA 56.349 56.349 55.522 0.827 RESID 37 (L): CB 42.689 42.689 41.879 0.810 RESID 37 (L): H 8.811 8.811 8.867 -0.056 RESID 38 (A): N 127.229 127.229 128.450 -1.221 RESID 38 (A): C 174.517 174.517 175.143 -0.626 RESID 38 (A): CA 50.609 50.609 49.488 1.121 RESID 38 (A): CB 24.141 24.141 22.153 1.988 RESID 38 (A): H 8.879 8.879 8.529 0.350 RESID 39 (A): N 117.076 117.076 120.163 -3.087 RESID 39 (A): C 174.665 174.665 174.723 -0.058 RESID 39 (A): CA 51.500 51.500 51.721 -0.221 RESID 39 (A): CB 20.996 20.996 21.479 -0.482 RESID 39 (A): H 6.837 6.837 7.699 -0.862 RESID 40 (E): N 119.966 119.966 118.898 1.068 RESID 40 (E): C 176.205 176.205 176.271 -0.066 RESID 40 (E): CA 55.950 55.950 54.984 0.966 RESID 40 (E): CB 31.836 31.836 32.484 -0.648 RESID 40 (E): H 8.413 8.413 8.642 -0.229 RESID 41 (G): N 108.646 108.646 109.666 -1.020 RESID 41 (G): C 176.892 176.892 173.759 3.133 RESID 41 (G): CA 45.628 45.628 45.238 0.390 RESID 41 (G): H 8.463 8.463 9.006 -0.543 RESID 43 (G): N 109.557 109.557 114.436 -4.879 RESID 43 (G): C 176.465 176.465 174.305 2.160 RESID 43 (G): CA 45.397 45.397 45.656 -0.259 RESID 43 (G): H 8.510 8.510 7.777 0.733 RESID 44 (N): N 116.850 116.850 123.183 -6.333 RESID 44 (N): C 173.830 173.830 174.975 -1.145 RESID 44 (N): CA 54.184 54.184 52.038 2.146 RESID 44 (N): CB 38.252 38.252 38.865 -0.614 RESID 44 (N): H 8.028 8.028 8.632 -0.604 RESID 45 (R): N 118.226 118.226 116.692 1.534 RESID 45 (R): C 174.072 174.072 174.367 -0.295 RESID 45 (R): CA 56.077 56.077 57.212 -1.135 RESID 45 (R): CB 31.231 31.231 27.263 3.968 RESID 45 (R): H 7.759 7.759 7.484 0.275 RESID 46 (L): N 124.643 124.643 119.205 5.438 RESID 46 (L): C 176.447 176.447 176.938 -0.491 RESID 46 (L): CA 54.667 54.667 53.938 0.729 RESID 46 (L): CB 42.605 42.605 43.185 -0.580 RESID 46 (L): H 8.695 8.695 7.725 0.970 RESID 47 (C): N 119.241 119.241 121.343 -2.102 RESID 47 (C): C 176.651 176.651 175.004 1.647 RESID 47 (C): CA 55.885 55.885 59.360 -3.475 RESID 47 (C): CB 31.112 31.112 26.774 4.338 RESID 47 (C): H 9.007 9.007 8.524 0.483 RESID 48 (F): N 114.081 114.081 118.529 -4.448 RESID 48 (F): C 170.342 170.342 173.083 -2.741 RESID 48 (F): CA 57.405 57.405 55.827 1.578 RESID 48 (F): CB 43.263 43.263 40.316 2.947 RESID 48 (F): H 8.647 8.647 8.578 0.069 RESID 49 (L): N 122.287 122.287 119.062 3.225 RESID 49 (L): C 176.236 176.236 176.037 0.199 RESID 49 (L): CA 53.285 53.285 53.786 -0.501 RESID 49 (L): CB 42.907 42.907 45.609 -2.702 RESID 49 (L): H 9.108 9.108 8.850 0.258 RESID 50 (E): N 123.206 123.206 122.275 0.931 RESID 50 (E): C 177.671 177.671 175.268 2.403 RESID 50 (E): CA 57.084 57.084 54.831 2.253 RESID 50 (E): CB 30.123 30.123 33.349 -3.226 RESID 50 (E): H 8.834 8.834 8.584 0.250 RESID 51 (S): N 118.500 118.500 119.867 -1.367 RESID 51 (S): C 176.706 176.706 174.772 1.934 RESID 51 (S): CA 58.560 58.560 58.000 0.560 RESID 51 (S): CB 63.979 63.979 64.296 -0.317 RESID 51 (S): H 8.461 8.461 8.898 -0.437 RESID 52 (T): N 116.205 116.205 117.828 -1.623 RESID 52 (T): C 174.808 174.808 174.739 0.069 RESID 52 (T): CA 61.891 61.891 60.900 0.991 RESID 52 (T): CB 70.076 70.076 69.850 0.225 RESID 52 (T): H 8.199 8.199 8.208 -0.009 RESID 65 (C): N 117.553 117.553 119.784 -2.231 RESID 65 (C): C 176.948 176.948 174.102 2.846 RESID 65 (C): CA 57.900 57.900 57.393 0.507 RESID 65 (C): CB 30.290 30.290 26.318 3.972 RESID 65 (C): H 7.539 7.539 7.591 -0.052 RESID 66 (T): N 113.614 113.614 118.151 -4.537 RESID 66 (T): C 180.325 180.325 173.396 6.929 RESID 66 (T): CA 63.399 63.399 63.361 0.038 RESID 66 (T): CB 69.281 69.281 69.384 -0.103 RESID 66 (T): H 6.851 6.851 7.349 -0.498 RESID 67 (F): N 126.248 126.248 125.764 0.484 RESID 67 (F): C 174.424 174.424 173.959 0.465 RESID 67 (F): CA 56.184 56.184 56.897 -0.713 RESID 67 (F): CB 43.291 43.291 44.235 -0.944 RESID 67 (F): H 9.603 9.603 9.342 0.261 RESID 68 (V): N 121.310 121.310 119.382 1.928 RESID 68 (V): C 173.719 173.719 175.605 -1.886 RESID 68 (V): CA 60.935 60.935 61.049 -0.114 RESID 68 (V): CB 34.522 34.522 33.770 0.751 RESID 68 (V): H 9.968 9.968 8.678 1.290 RESID 69 (L): N 127.011 127.011 129.079 -2.068 RESID 69 (L): C 177.152 177.152 177.816 -0.664 RESID 69 (L): CA 53.083 53.083 54.658 -1.575 RESID 69 (L): CB 39.652 39.652 39.316 0.336 RESID 69 (L): H 8.135 8.135 8.575 -0.440 RESID 70 (E): N 129.683 129.683 122.071 7.612 RESID 70 (E): C 174.869 174.869 176.975 -2.106 RESID 70 (E): CA 59.747 59.747 59.184 0.563 RESID 70 (E): CB 31.291 31.291 29.942 1.349 RESID 70 (E): H 8.654 8.654 8.360 0.294 RESID 71 (Q): N 110.287 110.287 117.018 -6.731 RESID 71 (Q): C 176.094 176.094 174.953 1.141 RESID 71 (Q): CA 54.030 54.030 54.550 -0.520 RESID 71 (Q): CB 33.112 33.112 32.676 0.436 RESID 71 (Q): H 7.318 7.318 7.600 -0.282 RESID 72 (S): N 116.205 116.205 115.202 1.003 RESID 72 (S): C 174.035 174.035 173.742 0.293 RESID 72 (S): CA 58.132 58.132 58.094 0.038 RESID 72 (S): CB 64.295 64.295 64.005 0.290 RESID 72 (S): H 8.380 8.380 8.726 -0.346 RESID 73 (L): N 127.858 127.858 124.163 3.695 RESID 73 (L): C 173.701 173.701 175.970 -2.269 RESID 73 (L): CA 53.347 53.347 53.182 0.165 RESID 73 (L): CB 45.926 45.926 45.352 0.574 RESID 73 (L): H 9.532 9.532 8.888 0.644 RESID 74 (S): N 115.724 115.724 114.986 0.738 RESID 74 (S): C 177.541 177.541 175.873 1.668 RESID 74 (S): CA 57.905 57.905 58.144 -0.239 RESID 74 (S): CB 63.901 63.901 63.875 0.026 RESID 74 (S): H 8.240 8.240 8.161 0.079 RESID 75 (V): N 122.994 122.994 126.886 -3.892 RESID 75 (V): C 174.610 174.610 177.280 -2.670 RESID 75 (V): CA 67.104 67.104 66.929 0.175 RESID 75 (V): CB 30.953 30.953 31.448 -0.495 RESID 75 (V): H 9.056 9.056 9.020 0.036 RESID 76 (R): N 119.193 119.193 120.235 -1.042 RESID 76 (R): C 178.228 178.228 178.058 0.170 RESID 76 (R): CA 59.087 59.087 60.090 -1.003 RESID 76 (R): CB 29.280 29.280 29.965 -0.684 RESID 76 (R): H 8.137 8.137 7.592 0.545 RESID 77 (A): N 122.977 122.977 120.287 2.690 RESID 77 (A): C 178.506 178.506 179.829 -1.323 RESID 77 (A): CA 54.926 54.926 54.765 0.161 RESID 77 (A): CB 18.231 18.231 18.137 0.094 RESID 77 (A): H 7.699 7.699 8.140 -0.441 RESID 78 (L): N 121.115 121.115 120.025 1.090 RESID 78 (L): C 180.640 180.640 178.349 2.291 RESID 78 (L): CA 57.985 57.985 57.334 0.651 RESID 78 (L): CB 40.522 40.522 41.303 -0.781 RESID 78 (L): H 8.303 8.303 8.306 -0.003 RESID 79 (Q): N 116.873 116.873 117.585 -0.712 RESID 79 (Q): C 177.875 177.875 178.349 -0.474 RESID 79 (Q): CA 59.069 59.069 59.161 -0.092 RESID 79 (Q): CB 27.254 27.254 28.397 -1.143 RESID 79 (Q): H 8.390 8.390 8.195 0.195 RESID 80 (E): N 120.455 120.455 120.935 -0.480 RESID 80 (E): C 179.749 179.749 178.846 0.903 RESID 80 (E): CA 59.413 59.413 59.316 0.097 RESID 80 (E): CB 29.142 29.142 29.476 -0.334 RESID 80 (E): H 7.942 7.942 8.038 -0.096 RESID 81 (M): N 120.541 120.541 118.515 2.026 RESID 81 (M): C 178.599 178.599 178.877 -0.278 RESID 81 (M): CA 59.665 59.665 59.327 0.338 RESID 81 (M): CB 32.534 32.534 32.863 -0.329 RESID 81 (M): H 7.870 7.870 7.941 -0.071 RESID 82 (L): N 119.662 119.662 118.786 0.876 RESID 82 (L): C 179.638 179.638 178.570 1.068 RESID 82 (L): CA 57.669 57.669 57.096 0.573 RESID 82 (L): CB 40.783 40.783 41.790 -1.007 RESID 82 (L): H 8.488 8.488 7.899 0.589 RESID 83 (A): N 120.827 120.827 119.736 1.091 RESID 83 (A): C 179.323 179.323 179.834 -0.511 RESID 83 (A): CA 54.073 54.073 54.497 -0.424 RESID 83 (A): CB 18.326 18.326 18.724 -0.398 RESID 83 (A): H 7.704 7.704 7.919 -0.215 RESID 84 (N): N 115.853 115.853 115.521 0.332 RESID 84 (N): C 178.944 178.944 176.979 1.965 RESID 84 (N): CA 54.167 54.167 55.113 -0.946 RESID 84 (N): CB 39.465 39.465 39.084 0.381 RESID 84 (N): H 7.729 7.729 7.960 -0.231 RESID 85 (T): N 112.611 112.611 109.991 2.620 RESID 85 (T): C 175.569 175.569 175.378 0.191 RESID 85 (T): CA 63.086 63.086 62.717 0.369 RESID 85 (T): CB 70.071 70.071 68.980 1.091 RESID 85 (T): H 7.698 7.698 7.437 0.261 RESID 86 (V): N 121.812 121.812 119.325 2.487 RESID 86 (V): C 174.573 174.573 176.813 -2.240 RESID 86 (V): CA 62.811 62.811 63.764 -0.953 RESID 86 (V): CB 32.730 32.730 32.014 0.716 RESID 86 (V): H 7.874 7.874 7.242 0.632 RESID 87 (E): N 124.330 124.330 119.773 4.557 RESID 87 (E): C 176.280 176.280 175.268 1.012 RESID 87 (E): CA 56.877 56.877 55.145 1.732 RESID 87 (E): CB 29.852 29.852 30.561 -0.709 RESID 87 (E): H 8.403 8.403 7.830 0.573 RESID 88 (K): N 122.065 122.065 121.906 0.159 RESID 88 (K): C 176.966 176.966 176.194 0.772 RESID 88 (K): CA 56.799 56.799 57.319 -0.520 RESID 88 (K): CB 32.597 32.597 31.924 0.673 RESID 88 (K): H 8.330 8.330 8.450 -0.120 RESID 89 (S): N 116.192 116.192 121.859 -5.667 RESID 89 (S): C 176.865 176.865 174.536 2.329 RESID 89 (S): CA 59.008 59.008 57.411 1.597 RESID 89 (S): CB 63.765 63.765 65.057 -1.292 RESID 89 (S): H 8.247 8.247 8.539 -0.292 RESID 90 (E): N 122.006 122.006 120.424 1.582 RESID 90 (E): C 174.702 174.702 176.997 -2.295 RESID 90 (E): CA 57.231 57.231 56.526 0.705 RESID 90 (E): CB 29.442 29.442 29.787 -0.345 RESID 90 (E): H 8.560 8.560 8.553 0.007 RESID 91 (G): N 110.052 110.052 109.871 0.181 RESID 91 (G): C 177.170 177.170 174.112 3.058 RESID 91 (G): CA 45.634 45.634 45.116 0.518 RESID 91 (G): H 8.358 8.358 8.182 0.176 RESID 92 (Q): N 120.053 120.053 118.983 1.070 RESID 92 (Q): C 173.905 173.905 176.299 -2.394 RESID 92 (Q): CA 55.261 55.261 55.277 -0.016 RESID 92 (Q): CB 29.573 29.573 30.053 -0.480 RESID 92 (Q): H 8.075 8.075 7.973 0.102 RESID 93 (V): N 123.434 123.434 118.435 4.999 RESID 93 (V): C 175.667 175.667 175.194 0.473 RESID 93 (V): CA 62.914 62.914 61.362 1.552 RESID 93 (V): CB 32.629 32.629 32.475 0.154 RESID 93 (V): H 8.370 8.370 8.131 0.239 RESID 94 (D): N 125.761 125.761 120.575 5.186 RESID 94 (D): C 175.704 175.704 176.057 -0.353 RESID 94 (D): CA 53.743 53.743 54.351 -0.608 RESID 94 (D): CB 40.771 40.771 40.507 0.264 RESID 94 (D): H 8.550 8.550 8.292 0.258 RESID 95 (V): N 125.064 125.064 117.513 7.551 RESID 95 (V): C 176.465 176.465 176.650 -0.185 RESID 95 (V): CA 65.487 65.487 63.131 2.356 RESID 95 (V): CB 31.773 31.773 31.503 0.270 RESID 95 (V): H 8.300 8.300 8.047 0.253 RESID 96 (E): N 120.880 120.880 121.582 -0.702 RESID 96 (E): C 177.523 177.523 177.556 -0.033 RESID 96 (E): CA 59.157 59.157 58.720 0.437 RESID 96 (E): CB 28.575 28.575 29.356 -0.781 RESID 96 (E): H 8.297 8.297 8.452 -0.155 RESID 97 (K): N 121.943 121.943 118.479 3.464 RESID 97 (K): C 179.434 179.434 178.561 0.873 RESID 97 (K): CA 59.186 59.186 57.892 1.294 RESID 97 (K): CB 32.036 32.036 32.381 -0.345 RESID 97 (K): H 7.979 7.979 8.058 -0.079 RESID 98 (W): N 121.420 121.420 120.566 0.854 RESID 98 (W): C 178.673 178.673 178.414 0.259 RESID 98 (W): CA 60.176 60.176 59.529 0.647 RESID 98 (W): CB 29.340 29.340 29.011 0.329 RESID 98 (W): H 8.202 8.202 8.243 -0.041 RESID 99 (K): N 118.236 118.236 120.185 -1.949 RESID 99 (K): C 177.374 177.374 178.581 -1.207 RESID 99 (K): CA 59.812 59.812 59.612 0.200 RESID 99 (K): CB 32.042 32.042 31.846 0.196 RESID 99 (K): H 8.346 8.346 8.392 -0.046 RESID 100 (F): N 120.365 120.365 119.989 0.376 RESID 100 (F): C 179.193 179.193 177.221 1.972 RESID 100 (F): CA 60.902 60.902 61.402 -0.500 RESID 100 (F): CB 38.875 38.875 39.342 -0.467 RESID 100 (F): H 7.916 7.916 7.630 0.286 RESID 101 (M): N 121.837 121.837 120.874 0.963 RESID 101 (M): C 178.172 178.172 178.389 -0.217 RESID 101 (M): CA 58.625 58.625 59.198 -0.573 RESID 101 (M): CB 32.081 32.081 32.892 -0.811 RESID 101 (M): H 8.393 8.393 8.219 0.174 RESID 102 (M): N 119.901 119.901 117.733 2.168 RESID 102 (M): C 178.655 178.655 178.401 0.254 RESID 102 (M): CA 57.867 57.867 57.563 0.304 RESID 102 (M): CB 32.414 32.414 31.503 0.911 RESID 102 (M): H 8.174 8.174 8.518 -0.344 RESID 103 (K): N 120.555 120.555 119.890 0.665 RESID 103 (K): C 177.857 177.857 179.385 -1.528 RESID 103 (K): CA 58.592 58.592 60.000 -1.408 RESID 103 (K): CB 31.816 31.816 32.282 -0.466 RESID 103 (K): H 7.899 7.899 8.118 -0.219 RESID 104 (T): N 115.450 115.450 112.299 3.151 RESID 104 (T): C 179.267 179.267 176.149 3.118 RESID 104 (T): CA 64.914 64.914 65.315 -0.401 RESID 104 (T): CB 69.103 69.103 68.120 0.983 RESID 104 (T): H 7.895 7.895 7.987 -0.092 RESID 105 (A): N 124.862 124.862 123.759 1.103 RESID 105 (A): C 176.057 176.057 179.578 -3.521 RESID 105 (A): CA 54.106 54.106 54.912 -0.806 RESID 105 (A): CB 18.493 18.493 18.061 0.431 RESID 105 (A): H 7.896 7.896 7.879 0.017 RESID 106 (Q): N 117.285 117.285 117.598 -0.313 RESID 106 (Q): C 178.655 178.655 178.053 0.602 RESID 106 (Q): CA 56.913 56.913 57.227 -0.314 RESID 106 (Q): CB 29.148 29.148 29.093 0.055 RESID 106 (Q): H 7.944 7.944 8.133 -0.189 RESID 107 (G): N 107.494 107.494 107.724 -0.230 RESID 107 (G): C 177.597 177.597 174.909 2.688 RESID 107 (G): CA 45.975 45.975 44.915 1.060 RESID 107 (G): H 7.852 7.852 7.868 -0.016 RESID 108 (G): N 109.642 109.642 108.803 0.839 RESID 108 (G): C 174.740 174.740 173.673 1.067 RESID 108 (G): CA 45.151 45.151 45.994 -0.843 RESID 108 (G): H 8.313 8.313 7.708 0.605 RESID 109 (G): N 108.058 108.058 110.635 -2.577 RESID 109 (G): C 174.313 174.313 173.744 0.569 RESID 109 (G): CA 44.659 44.659 46.289 -1.630 RESID 109 (G): H 8.059 8.059 8.434 -0.375 RESID 110 (H): N 118.432 118.432 119.915 -1.483 RESID 110 (H): C 173.348 173.348 174.236 -0.888 RESID 110 (H): CA 55.590 55.590 56.525 -0.935 RESID 110 (H): CB 28.502 28.502 32.909 -4.407 RESID 110 (H): H 8.261 8.261 8.162 0.099 RESID 111 (R): N 122.052 122.052 118.901 3.151 RESID 111 (R): C 174.908 174.908 174.028 0.880 RESID 111 (R): CA 55.233 55.233 54.719 0.514 RESID 111 (R): CB 31.125 31.125 32.727 -1.602 RESID 111 (R): H 8.597 8.597 8.317 0.280 RESID 112 (T): N 120.248 120.248 117.504 2.744 RESID 112 (T): C 176.447 176.447 174.685 1.762 RESID 112 (T): CA 63.723 63.723 63.097 0.626 RESID 112 (T): CB 68.984 68.984 69.248 -0.263 RESID 112 (T): H 8.577 8.577 8.412 0.165 RESID 113 (L): N 130.382 130.382 126.321 4.061 RESID 113 (L): C 174.294 174.294 175.354 -1.060 RESID 113 (L): CA 56.791 56.791 54.571 2.220 RESID 113 (L): CB 41.705 41.705 42.809 -1.104 RESID 113 (L): H 8.515 8.515 8.827 -0.312 RESID 114 (L): N 118.829 118.829 122.056 -3.227 RESID 114 (L): C 175.278 175.278 176.683 -1.405 RESID 114 (L): CA 51.667 51.667 52.597 -0.930 RESID 114 (L): CB 42.454 42.454 44.447 -1.993 RESID 114 (L): H 6.454 6.454 7.999 -1.545 RESID 115 (Y): N 119.059 119.059 121.282 -2.223 RESID 115 (Y): C 177.152 177.152 177.326 -0.174 RESID 115 (Y): CA 62.452 62.452 60.581 1.871 RESID 115 (Y): CB 38.058 38.058 37.958 0.100 RESID 115 (Y): H 8.797 8.797 8.750 0.047 RESID 116 (G): N 115.795 115.795 113.414 2.381 RESID 116 (G): C 178.061 178.061 173.903 4.158 RESID 116 (G): CA 45.100 45.100 45.084 0.016 RESID 116 (G): H 9.672 9.672 9.149 0.523 RESID 117 (H): N 122.193 122.193 121.601 0.592 RESID 117 (H): C 175.463 175.463 173.841 1.622 RESID 117 (H): CA 56.119 56.119 55.739 0.380 RESID 117 (H): CB 32.293 32.293 30.283 2.010 RESID 117 (H): H 8.113 8.113 7.802 0.311 RESID 118 (A): N 120.893 120.893 126.706 -5.813 RESID 118 (A): C 173.775 173.775 176.117 -2.342 RESID 118 (A): CA 50.378 50.378 51.446 -1.068 RESID 118 (A): CB 21.646 21.646 19.543 2.103 RESID 118 (A): H 9.458 9.458 8.967 0.491 RESID 120 (L): N 119.631 119.631 124.083 -4.452 RESID 120 (L): C 173.367 173.367 174.744 -1.377 RESID 120 (L): CA 56.217 56.217 52.883 3.333 RESID 120 (L): CB 39.519 39.519 43.972 -4.453 RESID 120 (L): H 8.746 8.746 8.282 0.464 RESID 121 (L): N 118.900 118.900 126.998 -8.098 RESID 121 (L): C 171.400 171.400 175.770 -4.370 RESID 121 (L): CA 52.852 52.852 53.743 -0.891 RESID 121 (L): CB 43.452 43.452 42.805 0.647 RESID 121 (L): H 8.590 8.590 8.619 -0.029 RESID 122 (R): N 123.588 123.588 124.924 -1.336 RESID 122 (R): C 176.465 176.465 175.448 1.017 RESID 122 (R): CA 54.403 54.403 53.942 0.461 RESID 122 (R): CB 32.897 32.897 31.736 1.161 RESID 122 (R): H 9.077 9.077 8.711 0.366 RESID 123 (H): N 131.440 131.440 127.529 3.911 RESID 123 (H): C 175.704 175.704 175.608 0.096 RESID 123 (H): CA 56.637 56.637 56.813 -0.176 RESID 123 (H): CB 31.261 31.261 29.977 1.284 RESID 123 (H): H 9.622 9.622 8.500 1.122 RESID 124 (S): N 127.024 127.024 123.839 3.185 RESID 124 (S): C 175.686 175.686 176.232 -0.546 RESID 124 (S): CA 62.010 62.010 61.815 0.195 RESID 124 (S): CB 62.912 62.912 62.931 -0.019 RESID 124 (S): H 7.840 7.840 7.829 0.011 RESID 125 (Y): N 119.708 119.708 121.508 -1.800 RESID 125 (Y): C 180.696 180.696 177.006 3.690 RESID 125 (Y): CA 60.903 60.903 60.812 0.090 RESID 125 (Y): CB 38.744 38.744 38.564 0.180 RESID 125 (Y): H 8.746 8.746 7.512 1.234 RESID 126 (S): N 110.333 110.333 113.190 -2.857 RESID 126 (S): C 176.543 176.543 176.311 0.232 RESID 126 (S): CA 59.366 59.366 59.044 0.322 RESID 126 (S): CB 65.282 65.282 65.245 0.037 RESID 126 (S): H 7.004 7.004 8.121 -1.117 RESID 127 (G): N 113.322 113.322 110.834 2.488 RESID 127 (G): C 176.428 176.428 174.611 1.817 RESID 127 (G): CA 46.064 46.064 45.840 0.224 RESID 127 (G): H 8.181 8.181 8.337 -0.156 RESID 128 (M): N 118.598 118.598 118.641 -0.043 RESID 128 (M): C 173.200 173.200 174.982 -1.782 RESID 128 (M): CA 55.429 55.429 56.423 -0.994 RESID 128 (M): CB 35.988 35.988 34.138 1.850 RESID 128 (M): H 7.551 7.551 7.464 0.087 RESID 129 (Y): N 116.715 116.715 114.495 2.220 RESID 129 (Y): C 172.884 172.884 175.755 -2.871 RESID 129 (Y): CA 58.658 58.658 57.163 1.495 RESID 129 (Y): CB 40.914 40.914 41.333 -0.419 RESID 129 (Y): H 8.923 8.923 8.525 0.398 RESID 130 (L): N 123.061 123.061 125.319 -2.258 RESID 130 (L): C 176.677 176.677 176.586 0.091 RESID 130 (L): CA 56.311 56.311 56.068 0.243 RESID 130 (L): CB 42.909 42.909 42.414 0.495 RESID 130 (L): H 8.236 8.236 8.816 -0.580 RESID 131 (C): N 126.618 126.618 122.780 3.838 RESID 131 (C): C 177.616 177.616 173.724 3.892 RESID 131 (C): CA 57.028 57.028 55.638 1.390 RESID 131 (C): CB 32.339 32.339 30.932 1.407 RESID 131 (C): H 9.516 9.516 9.490 0.026 RESID 132 (C): N 124.860 124.860 124.292 0.568 RESID 132 (C): C 172.309 172.309 174.475 -2.166 RESID 132 (C): CA 59.436 59.436 58.827 0.610 RESID 132 (C): CB 27.383 27.383 26.970 0.413 RESID 132 (C): H 8.142 8.142 8.194 -0.052 RESID 133 (L): N 131.382 131.382 127.856 3.526 RESID 133 (L): C 174.035 174.035 177.813 -3.778 RESID 133 (L): CA 54.799 54.799 54.129 0.670 RESID 133 (L): CB 41.109 41.109 42.549 -1.440 RESID 133 (L): H 9.008 9.008 8.217 0.791 RESID 134 (S): N 112.103 112.103 114.422 -2.319 RESID 134 (S): C 175.519 175.519 174.081 1.438 RESID 134 (S): CA 58.320 58.320 58.160 0.161 RESID 134 (S): CB 63.979 63.979 62.587 1.392 RESID 134 (S): H 8.229 8.229 8.575 -0.346 RESID 135 (T): N 111.693 111.693 111.938 -0.245 RESID 135 (T): C 174.535 174.535 174.946 -0.411 RESID 135 (T): CA 60.703 60.703 60.549 0.154 RESID 135 (T): CB 70.624 70.624 70.369 0.255 RESID 135 (T): H 7.292 7.292 7.308 -0.016 RESID 136 (S): N 117.260 117.260 123.417 -6.157 RESID 136 (S): C 173.478 173.478 175.088 -1.610 RESID 136 (S): CA 57.537 57.537 60.700 -3.163 RESID 136 (S): CB 64.593 64.593 63.666 0.927 RESID 136 (S): H 8.544 8.544 9.021 -0.477 RESID 137 (R): N 124.804 124.804 115.170 9.634 RESID 137 (R): C 175.000 175.000 176.084 -1.084 RESID 137 (R): CA 56.922 56.922 56.191 0.732 RESID 137 (R): CB 30.733 30.733 32.883 -2.150 RESID 137 (R): H 9.231 9.231 7.554 1.677 RESID 138 (S): N 126.225 126.225 115.157 11.068 RESID 138 (S): C 175.871 175.871 173.367 2.504 RESID 138 (S): CA 61.891 61.891 58.730 3.161 RESID 138 (S): CB 62.730 62.730 64.040 -1.310 RESID 138 (S): H 7.891 7.891 7.705 0.186 RESID 140 (T): N 114.799 114.799 109.949 4.850 RESID 140 (T): C 173.756 173.756 172.648 1.108 RESID 140 (T): CA 62.895 62.895 60.895 2.000 RESID 140 (T): CB 69.332 69.332 72.117 -2.785 RESID 140 (T): H 8.168 8.168 7.982 0.186 RESID 141 (D): N 121.772 121.772 121.861 -0.089 RESID 141 (D): C 174.795 174.795 174.812 -0.017 RESID 141 (D): CA 54.001 54.001 54.349 -0.348 RESID 141 (D): CB 40.914 40.914 42.549 -1.635 RESID 141 (D): H 8.049 8.049 8.534 -0.485 RESID 142 (K): N 121.585 121.585 125.097 -3.512 RESID 142 (K): C 176.274 176.274 175.874 0.400 RESID 142 (K): CA 57.106 57.106 55.725 1.381 RESID 142 (K): CB 31.369 31.369 33.664 -2.295 RESID 142 (K): H 8.376 8.376 8.661 -0.285 RESID 143 (L): N 119.604 119.604 120.003 -0.399 RESID 143 (L): C 176.798 176.798 176.894 -0.096 RESID 143 (L): CA 55.261 55.261 57.258 -1.997 RESID 143 (L): CB 41.487 41.487 40.585 0.902 RESID 143 (L): H 8.262 8.262 8.902 -0.640 RESID 144 (A): N 123.881 123.881 119.780 4.101 RESID 144 (A): C 176.410 176.410 175.817 0.593 RESID 144 (A): CA 51.335 51.335 50.678 0.657 RESID 144 (A): CB 20.924 20.924 21.429 -0.505 RESID 144 (A): H 7.614 7.614 7.747 -0.133 RESID 145 (F): N 120.083 120.083 117.364 2.719 RESID 145 (F): C 176.948 176.948 175.671 1.277 RESID 145 (F): CA 55.872 55.872 56.504 -0.632 RESID 145 (F): CB 42.468 42.468 41.337 1.131 RESID 145 (F): H 8.647 8.647 8.609 0.038 RESID 146 (D): N 119.893 119.893 120.321 -0.428 RESID 146 (D): C 175.519 175.519 174.477 1.042 RESID 146 (D): CA 54.679 54.679 54.607 0.072 RESID 146 (D): CB 42.169 42.169 42.939 -0.770 RESID 146 (D): H 8.692 8.692 8.911 -0.219 RESID 147 (V): N 118.800 118.800 121.533 -2.733 RESID 147 (V): C 174.053 174.053 175.277 -1.224 RESID 147 (V): CA 60.671 60.671 61.212 -0.541 RESID 147 (V): CB 35.326 35.326 33.151 2.175 RESID 147 (V): H 8.224 8.224 8.633 -0.409 RESID 148 (G): N 113.226 113.226 114.757 -1.531 RESID 148 (G): C 175.141 175.141 172.119 3.022 RESID 148 (G): CA 45.384 45.384 43.709 1.675 RESID 148 (G): H 8.594 8.594 8.843 -0.249 RESID 149 (L): N 120.880 120.880 119.556 1.324 RESID 149 (L): C 170.973 170.973 176.320 -5.347 RESID 149 (L): CA 53.299 53.299 53.677 -0.378 RESID 149 (L): CB 43.938 43.938 45.391 -1.453 RESID 149 (L): H 8.303 8.303 8.153 0.150 RESID 150 (Q): N 118.978 118.978 121.379 -2.401 RESID 150 (Q): C 177.133 177.133 175.673 1.460 RESID 150 (Q): CA 54.723 54.723 54.977 -0.254 RESID 150 (Q): CB 32.690 32.690 32.336 0.354 RESID 150 (Q): H 9.115 9.115 8.821 0.294 RESID 151 (E): N 121.344 121.344 123.724 -2.380 RESID 151 (E): C 175.333 175.333 176.111 -0.778 RESID 151 (E): CA 59.140 59.140 58.325 0.815 RESID 151 (E): CB 30.735 30.735 29.898 0.837 RESID 151 (E): H 9.142 9.142 8.762 0.380 RESID 152 (D): N 117.494 117.494 118.605 -1.111 RESID 152 (D): C 176.391 176.391 176.134 0.257 RESID 152 (D): CA 54.139 54.139 54.252 -0.113 RESID 152 (D): CB 41.920 41.920 41.514 0.406 RESID 152 (D): H 8.023 8.023 8.006 0.017 RESID 153 (T): N 111.969 111.969 108.210 3.759 RESID 153 (T): C 175.964 175.964 175.037 0.927 RESID 153 (T): CA 61.894 61.894 61.998 -0.103 RESID 153 (T): CB 68.903 68.903 69.631 -0.728 RESID 153 (T): H 7.985 7.985 7.999 -0.014 RESID 154 (T): N 113.978 113.978 115.706 -1.728 RESID 154 (T): C 175.000 175.000 174.812 0.188 RESID 154 (T): CA 62.359 62.359 64.394 -2.035 RESID 154 (T): CB 69.210 69.210 68.971 0.239 RESID 154 (T): H 7.790 7.790 7.696 0.094 RESID 155 (G): N 108.411 108.411 113.787 -5.376 RESID 155 (G): C 174.702 174.702 172.959 1.743 RESID 155 (G): CA 44.737 44.737 44.601 0.136 RESID 155 (G): H 7.639 7.639 7.998 -0.359 RESID 156 (E): N 118.666 118.666 120.510 -1.844 RESID 156 (E): C 173.571 173.571 177.862 -4.291 RESID 156 (E): CA 59.352 59.352 57.009 2.343 RESID 156 (E): CB 31.248 31.248 30.353 0.895 RESID 156 (E): H 8.606 8.606 8.719 -0.113 RESID 157 (A): N 118.664 118.664 123.764 -5.100 RESID 157 (A): C 177.727 177.727 178.359 -0.632 RESID 157 (A): CA 55.063 55.063 54.781 0.282 RESID 157 (A): CB 18.856 18.856 18.337 0.519 RESID 157 (A): H 8.159 8.159 8.511 -0.352 RESID 158 (C): N 114.681 114.681 115.268 -0.587 RESID 158 (C): C 179.972 179.972 173.361 6.611 RESID 158 (C): CA 57.585 57.585 58.061 -0.476 RESID 158 (C): CB 27.977 27.977 26.191 1.786 RESID 158 (C): H 7.973 7.973 8.307 -0.334 RESID 165 (A): N 122.416 122.416 128.597 -6.181 RESID 165 (A): C 176.743 176.743 177.652 -0.909 RESID 165 (A): CA 52.390 52.390 53.640 -1.250 RESID 165 (A): CB 20.486 20.486 19.352 1.134 RESID 165 (A): H 8.190 8.190 8.617 -0.427 RESID 166 (S): N 111.681 111.681 112.897 -1.216 RESID 166 (S): C 176.876 176.876 174.194 2.682 RESID 166 (S): CA 56.863 56.863 57.156 -0.293 RESID 166 (S): CB 65.738 65.738 64.950 0.788 RESID 166 (S): H 7.690 7.690 7.574 0.116 RESID 167 (K): N 121.655 121.655 118.823 2.832 RESID 167 (K): C 175.241 175.241 177.521 -2.280 RESID 167 (K): CA 55.297 55.297 56.730 -1.433 RESID 167 (K): CB 31.364 31.364 32.276 -0.912 RESID 167 (K): H 8.230 8.230 8.471 -0.241 RESID 168 (Q): N 117.832 117.832 117.070 0.762 RESID 168 (Q): C 176.836 176.836 176.813 0.023 RESID 168 (Q): CA 57.366 57.366 56.691 0.675 RESID 168 (Q): CB 28.979 28.979 28.886 0.093 RESID 168 (Q): H 8.134 8.134 7.752 0.382 RESID 169 (R): N 117.052 117.052 119.857 -2.805 RESID 169 (R): C 175.946 175.946 175.280 0.666 RESID 169 (R): CA 52.885 52.885 54.655 -1.770 RESID 169 (R): CB 32.795 32.795 30.711 2.084 RESID 169 (R): H 7.209 7.209 7.739 -0.530 RESID 170 (S): N 114.335 114.335 114.390 -0.055 RESID 170 (S): C 174.387 174.387 173.468 0.919 RESID 170 (S): CA 56.976 56.976 55.916 1.060 RESID 170 (S): CB 66.348 66.348 65.178 1.170 RESID 170 (S): H 8.279 8.279 8.510 -0.231 RESID 171 (E): N 121.428 121.428 120.425 1.003 RESID 171 (E): C 173.293 173.293 177.142 -3.849 RESID 171 (E): CA 58.658 58.658 56.940 1.718 RESID 171 (E): CB 28.693 28.693 28.758 -0.065 RESID 171 (E): H 8.540 8.540 8.595 -0.055 RESID 172 (G): N 113.162 113.162 114.434 -1.272 RESID 172 (G): C 177.504 177.504 174.557 2.947 RESID 172 (G): CA 45.452 45.452 44.936 0.516 RESID 172 (G): H 8.676 8.676 9.070 -0.394 RESID 173 (E): N 119.545 119.545 121.406 -1.861 RESID 173 (E): C 173.311 173.311 176.090 -2.779 RESID 173 (E): CA 55.689 55.689 56.673 -0.985 RESID 173 (E): CB 31.204 31.204 30.776 0.428 RESID 173 (E): H 7.805 7.805 7.832 -0.027 RESID 174 (K): N 120.834 120.834 120.892 -0.058 RESID 174 (K): C 175.352 175.352 176.671 -1.319 RESID 174 (K): CA 57.207 57.207 56.973 0.234 RESID 174 (K): CB 34.185 34.185 32.804 1.381 RESID 174 (K): H 8.215 8.215 8.447 -0.232 RESID 175 (V): N 122.529 122.529 123.647 -1.118 RESID 175 (V): C 176.595 176.595 175.324 1.271 RESID 175 (V): CA 63.046 63.046 61.728 1.318 RESID 175 (V): CB 31.265 31.265 31.607 -0.342 RESID 175 (V): H 7.914 7.914 8.482 -0.568 RESID 176 (R): N 127.622 127.622 127.631 -0.009 RESID 176 (R): C 175.742 175.742 176.954 -1.212 RESID 176 (R): CA 55.767 55.767 55.132 0.635 RESID 176 (R): CB 30.480 30.480 31.198 -0.718 RESID 176 (R): H 7.570 7.570 8.236 -0.666 RESID 177 (V): N 122.521 122.521 122.378 0.143 RESID 177 (V): C 177.523 177.523 177.340 0.183 RESID 177 (V): CA 65.322 65.322 64.175 1.147 RESID 177 (V): CB 31.431 31.431 31.238 0.193 RESID 177 (V): H 8.276 8.276 7.964 0.312 RESID 179 (D): N 122.577 122.577 123.577 -1.000 RESID 179 (D): C 174.554 174.554 175.706 -1.152 RESID 179 (D): CA 54.687 54.687 54.999 -0.312 RESID 179 (D): CB 40.417 40.417 41.215 -0.798 RESID 179 (D): H 7.848 7.848 7.901 -0.053 RESID 180 (D): N 121.916 121.916 124.010 -2.094 RESID 180 (D): C 174.610 174.610 175.850 -1.240 RESID 180 (D): CA 54.379 54.379 54.835 -0.456 RESID 180 (D): CB 42.178 42.178 41.062 1.116 RESID 180 (D): H 8.521 8.521 8.521 0.000 RESID 181 (L): N 121.499 121.499 123.608 -2.109 RESID 181 (L): C 175.166 175.166 176.695 -1.529 RESID 181 (L): CA 54.379 54.379 53.657 0.723 RESID 181 (L): CB 45.395 45.395 44.565 0.830 RESID 181 (L): H 9.782 9.782 9.109 0.673 RESID 185 (S): N 122.939 122.939 121.670 1.269 RESID 185 (S): C 175.871 175.871 175.307 0.564 RESID 185 (S): CA 57.514 57.514 58.024 -0.510 RESID 185 (S): CB 62.772 62.772 63.252 -0.480 RESID 185 (S): H 9.183 9.183 8.786 0.397 RESID 186 (V): N 131.799 131.799 128.584 3.215 RESID 186 (V): C 177.226 177.226 177.458 -0.232 RESID 186 (V): CA 65.883 65.883 65.150 0.734 RESID 186 (V): CB 31.190 31.190 31.341 -0.151 RESID 186 (V): H 8.285 8.285 8.375 -0.090 RESID 187 (S): N 110.228 110.228 114.196 -3.968 RESID 187 (S): C 177.077 177.077 175.660 1.417 RESID 187 (S): CA 60.200 60.200 59.972 0.228 RESID 187 (S): CB 62.264 62.264 63.330 -1.066 RESID 187 (S): H 7.000 7.000 7.988 -0.988 RESID 188 (S): N 115.022 115.022 114.945 0.077 RESID 188 (S): C 176.632 176.632 173.028 3.604 RESID 188 (S): CA 58.889 58.889 58.540 0.349 RESID 188 (S): CB 66.818 66.818 64.856 1.962 RESID 188 (S): H 7.886 7.886 7.543 0.343 RESID 189 (E): N 118.477 118.477 118.613 -0.136 RESID 189 (E): C 175.000 175.000 174.405 0.595 RESID 189 (E): CA 58.562 58.562 57.914 0.648 RESID 189 (E): CB 27.420 27.420 27.561 -0.141 RESID 189 (E): H 7.929 7.929 8.202 -0.273 RESID 190 (R): N 116.828 116.828 116.963 -0.135 RESID 190 (R): C 173.868 173.868 175.935 -2.067 RESID 190 (R): CA 54.238 54.238 54.468 -0.230 RESID 190 (R): CB 32.141 32.141 33.064 -0.923 RESID 190 (R): H 6.723 6.723 7.300 -0.577 RESID 191 (Y): N 118.733 118.733 121.409 -2.676 RESID 191 (Y): C 174.368 174.368 177.341 -2.973 RESID 191 (Y): CA 57.405 57.405 58.741 -1.336 RESID 191 (Y): CB 39.444 39.444 39.444 -0.000 RESID 191 (Y): H 8.912 8.912 8.991 -0.079 RESID 192 (L): N 123.460 123.460 124.556 -1.096 RESID 192 (L): C 176.753 176.753 176.094 0.659 RESID 192 (L): CA 57.061 57.061 54.215 2.846 RESID 192 (L): CB 41.351 41.351 40.602 0.749 RESID 192 (L): H 8.836 8.836 8.883 -0.047 RESID 193 (H): N 134.195 134.195 125.323 8.872 RESID 193 (H): C 178.766 178.766 174.439 4.327 RESID 193 (H): CA 56.349 56.349 56.067 0.282 RESID 193 (H): CB 31.613 31.613 31.865 -0.252 RESID 193 (H): H 10.227 10.227 8.886 1.341 RESID 194 (L): N 128.500 128.500 127.235 1.265 RESID 194 (L): C 170.268 170.268 175.033 -4.765 RESID 194 (L): CA 54.139 54.139 53.890 0.249 RESID 194 (L): CB 44.036 44.036 43.177 0.859 RESID 194 (L): H 7.784 7.784 7.681 0.103 RESID 195 (S): N 122.195 122.195 121.958 0.237 RESID 195 (S): C 174.740 174.740 173.287 1.453 RESID 195 (S): CA 56.814 56.814 56.370 0.445 RESID 195 (S): CB 66.260 66.260 65.961 0.299 RESID 195 (S): H 9.042 9.042 8.968 0.074 RESID 196 (Y): N 124.809 124.809 129.278 -4.469 RESID 196 (Y): C 172.439 172.439 175.304 -2.865 RESID 196 (Y): CA 57.019 57.019 56.607 0.412 RESID 196 (Y): CB 39.817 39.817 38.841 0.976 RESID 196 (Y): H 8.657 8.657 8.855 -0.198 RESID 197 (G): N 114.111 114.111 114.485 -0.374 RESID 197 (G): C 176.113 176.113 174.341 1.772 RESID 197 (G): CA 45.492 45.492 44.394 1.098 RESID 197 (G): H 8.030 8.030 8.325 -0.295 RESID 200 (S): N 113.158 113.158 114.474 -1.316 RESID 200 (S): C 172.661 172.661 172.059 0.602 RESID 200 (S): CA 56.890 56.890 56.040 0.850 RESID 200 (S): CB 65.522 65.522 65.092 0.430 RESID 200 (S): H 6.893 6.893 7.326 -0.433 RESID 201 (W): N 122.521 122.521 119.978 2.543 RESID 201 (W): C 171.813 171.813 176.027 -4.214 RESID 201 (W): CA 56.990 56.990 56.005 0.985 RESID 201 (W): CB 31.501 31.501 32.080 -0.579 RESID 201 (W): H 8.243 8.243 8.149 0.094 RESID 202 (H): N 121.171 121.171 118.838 2.333 RESID 202 (H): C 173.805 173.805 173.698 0.107 RESID 202 (H): CA 55.169 55.169 54.793 0.376 RESID 202 (H): CB 32.254 32.254 34.045 -1.791 RESID 202 (H): H 9.383 9.383 9.359 0.024 RESID 203 (V): N 119.943 119.943 121.632 -1.689 RESID 203 (V): C 172.439 172.439 174.450 -2.011 RESID 203 (V): CA 58.683 58.683 59.694 -1.011 RESID 203 (V): CB 33.957 33.957 34.477 -0.520 RESID 203 (V): H 8.649 8.649 8.846 -0.197 RESID 204 (D): N 127.907 127.907 126.233 1.674 RESID 204 (D): C 173.162 173.162 173.818 -0.656 RESID 204 (D): CA 53.545 53.545 52.826 0.719 RESID 204 (D): CB 42.169 42.169 44.283 -2.115 RESID 204 (D): H 9.822 9.822 9.006 0.816 RESID 205 (A): N 121.047 121.047 121.128 -0.081 RESID 205 (A): C 172.754 172.754 176.259 -3.505 RESID 205 (A): CA 50.147 50.147 50.573 -0.426 RESID 205 (A): CB 19.642 19.642 19.454 0.188 RESID 205 (A): H 9.176 9.176 8.368 0.808 RESID 206 (A): N 127.318 127.318 126.258 1.060 RESID 206 (A): C 176.465 176.465 175.928 0.537 RESID 206 (A): CA 50.609 50.609 50.288 0.321 RESID 206 (A): CB 23.819 23.819 21.827 1.992 RESID 206 (A): H 9.088 9.088 8.006 1.082 RESID 207 (F): N 117.878 117.878 117.065 0.813 RESID 207 (F): C 176.576 176.576 175.708 0.868 RESID 207 (F): CA 59.714 59.714 58.761 0.953 RESID 207 (F): CB 38.239 38.239 38.798 -0.559 RESID 207 (F): H 8.953 8.953 8.410 0.543 RESID 208 (Q): N 117.531 117.531 116.939 0.592 RESID 208 (Q): C 175.166 175.166 175.583 -0.417 RESID 208 (Q): CA 55.096 55.096 53.911 1.185 RESID 208 (Q): CB 30.437 30.437 30.012 0.425 RESID 208 (Q): H 6.613 6.613 7.735 -1.122 RESID 209 (Q): N 117.318 117.318 121.929 -4.611 RESID 209 (Q): C 173.162 173.162 175.702 -2.540 RESID 209 (Q): CA 56.217 56.217 56.813 -0.596 RESID 209 (Q): CB 29.912 29.912 29.458 0.454 RESID 209 (Q): H 8.108 8.108 8.287 -0.179 RESID 210 (T): N 116.616 116.616 113.696 2.920 RESID 210 (T): C 176.150 176.150 172.791 3.359 RESID 210 (T): CA 62.848 62.848 61.995 0.854 RESID 210 (T): CB 73.244 73.244 70.610 2.634 RESID 210 (T): H 6.641 6.641 8.323 -1.682 RESID 211 (L): N 126.776 126.776 127.306 -0.530 RESID 211 (L): C 171.418 171.418 175.693 -4.275 RESID 211 (L): CA 55.012 55.012 54.842 0.170 RESID 211 (L): CB 41.627 41.627 42.284 -0.657 RESID 211 (L): H 8.418 8.418 8.408 0.010 RESID 212 (W): N 124.678 124.678 125.104 -0.426 RESID 212 (W): C 175.742 175.742 175.869 -0.127 RESID 212 (W): CA 56.052 56.052 55.537 0.515 RESID 212 (W): CB 31.169 31.169 33.005 -1.836 RESID 212 (W): H 9.462 9.462 9.248 0.214 RESID 213 (S): N 118.197 118.197 117.610 0.587 RESID 213 (S): C 175.575 175.575 173.654 1.921 RESID 213 (S): CA 57.141 57.141 57.667 -0.526 RESID 213 (S): CB 64.800 64.800 64.142 0.658 RESID 213 (S): H 9.642 9.642 9.433 0.209 RESID 214 (V): N 125.581 125.581 128.408 -2.827 RESID 214 (V): C 174.183 174.183 174.909 -0.726 RESID 214 (V): CA 61.398 61.398 61.499 -0.101 RESID 214 (V): CB 32.502 32.502 30.667 1.835 RESID 214 (V): H 8.433 8.433 8.808 -0.375 RESID 215 (A): N 130.074 130.074 131.910 -1.836 RESID 215 (A): C 174.647 174.647 174.333 0.314 RESID 215 (A): CA 49.058 49.058 48.639 0.419 RESID 215 (A): CB 20.299 20.299 20.538 -0.239 RESID 215 (A): H 8.572 8.572 8.354 0.218 N HA C CA CB H RESID 14 (L): -1.209 ----- -0.335 0.137 1.951 -0.764 RESID 15 (R): -1.451 ----- -1.643 1.140 1.599 0.431 RESID 16 (T): -2.910 ----- 0.674 -0.025 0.015 0.308 RESID 17 (D): -2.930 ----- 0.759 0.447 -0.351 0.325 RESID 18 (D): 1.100 ----- 0.067 1.426 -0.589 0.391 RESID 19 (E): -2.188 ----- -1.385 -1.154 0.258 -0.381 RESID 20 (V): -1.974 ----- 3.118 0.169 0.427 0.581 RESID 21 (V): 1.452 ----- -0.425 0.785 -0.534 -0.264 RESID 22 (L): 0.797 ----- -1.160 1.338 0.310 1.184 RESID 23 (Q): -2.566 ----- 0.241 -0.382 0.566 0.425 RESID 24 (C): -0.042 ----- 0.684 -0.808 -0.619 -0.170 RESID 25 (T): -3.889 ----- -1.459 -1.520 1.327 -0.146 RESID 26 (A): -1.420 ----- -2.455 0.743 1.511 -0.086 RESID 27 (T): -2.512 ----- -0.566 0.549 -0.981 -0.175 RESID 28 (I): 0.773 ----- -0.773 -0.844 -1.102 -0.448 RESID 29 (H): 1.862 ----- 1.068 0.059 -0.175 0.683 RESID 31 (E): 1.982 ----- 1.230 0.292 -1.443 0.326 RESID 32 (Q): -0.938 ----- 1.056 0.157 -1.924 -0.037 RESID 33 (Q): 2.942 ----- 2.129 -0.212 -0.691 0.117 RESID 34 (K): 3.811 ----- -1.057 0.592 -2.825 0.010 RESID 35 (L): 3.882 ----- -0.409 0.550 -1.070 0.388 RESID 36 (C): -0.260 ----- 0.698 1.839 1.300 -0.011 RESID 37 (L): 3.386 ----- -1.232 0.827 0.810 -0.056 RESID 38 (A): -1.221 ----- -0.626 1.121 1.988 0.350 RESID 39 (A): -3.087 ----- -0.058 -0.221 -0.482 -0.862 RESID 40 (E): 1.068 ----- -0.066 0.966 -0.648 -0.229 RESID 41 (G): -1.020 ----- 3.133 0.390 ----- -0.543 RESID 43 (G): -4.879 ----- 2.160 -0.259 ----- 0.733 RESID 44 (N): -6.333 ----- -1.145 2.146 -0.614 -0.604 RESID 45 (R): 1.534 ----- -0.295 -1.135 3.968 0.275 RESID 46 (L): 5.438 ----- -0.491 0.729 -0.580 0.970 RESID 47 (C): -2.102 ----- 1.647 -3.475 4.338 0.483 RESID 48 (F): -4.448 ----- -2.741 1.578 2.947 0.069 RESID 49 (L): 3.225 ----- 0.199 -0.501 -2.702 0.258 RESID 50 (E): 0.931 ----- 2.403 2.253 -3.226 0.250 RESID 51 (S): -1.367 ----- 1.934 0.560 -0.317 -0.437 RESID 52 (T): -1.623 ----- 0.069 0.991 0.225 -0.009 RESID 65 (C): -2.231 ----- 2.846 0.507 3.972 -0.052 RESID 66 (T): -4.537 ----- 6.929 0.038 -0.103 -0.498 RESID 67 (F): 0.484 ----- 0.465 -0.713 -0.944 0.261 RESID 68 (V): 1.928 ----- -1.886 -0.114 0.751 1.290 RESID 69 (L): -2.068 ----- -0.664 -1.575 0.336 -0.440 RESID 70 (E): 7.612 ----- -2.106 0.563 1.349 0.294 RESID 71 (Q): -6.731 ----- 1.141 -0.520 0.436 -0.282 RESID 72 (S): 1.003 ----- 0.293 0.038 0.290 -0.346 RESID 73 (L): 3.695 ----- -2.269 0.165 0.574 0.644 RESID 74 (S): 0.738 ----- 1.668 -0.239 0.026 0.079 RESID 75 (V): -3.892 ----- -2.670 0.175 -0.495 0.036 RESID 76 (R): -1.042 ----- 0.170 -1.003 -0.684 0.545 RESID 77 (A): 2.690 ----- -1.323 0.161 0.094 -0.441 RESID 78 (L): 1.090 ----- 2.291 0.651 -0.781 -0.003 RESID 79 (Q): -0.712 ----- -0.474 -0.092 -1.143 0.195 RESID 80 (E): -0.480 ----- 0.903 0.097 -0.334 -0.096 RESID 81 (M): 2.026 ----- -0.278 0.338 -0.329 -0.071 RESID 82 (L): 0.876 ----- 1.068 0.573 -1.007 0.589 RESID 83 (A): 1.091 ----- -0.511 -0.424 -0.398 -0.215 RESID 84 (N): 0.332 ----- 1.965 -0.946 0.381 -0.231 RESID 85 (T): 2.620 ----- 0.191 0.369 1.091 0.261 RESID 86 (V): 2.487 ----- -2.240 -0.953 0.716 0.632 RESID 87 (E): 4.557 ----- 1.012 1.732 -0.709 0.573 RESID 88 (K): 0.159 ----- 0.772 -0.520 0.673 -0.120 RESID 89 (S): -5.667 ----- 2.329 1.597 -1.292 -0.292 RESID 90 (E): 1.582 ----- -2.295 0.705 -0.345 0.007 RESID 91 (G): 0.181 ----- 3.058 0.518 ----- 0.176 RESID 92 (Q): 1.070 ----- -2.394 -0.016 -0.480 0.102 RESID 93 (V): 4.999 ----- 0.473 1.552 0.154 0.239 RESID 94 (D): 5.186 ----- -0.353 -0.608 0.264 0.258 RESID 95 (V): 7.551 ----- -0.185 2.356 0.270 0.253 RESID 96 (E): -0.702 ----- -0.033 0.437 -0.781 -0.155 RESID 97 (K): 3.464 ----- 0.873 1.294 -0.345 -0.079 RESID 98 (W): 0.854 ----- 0.259 0.647 0.329 -0.041 RESID 99 (K): -1.949 ----- -1.207 0.200 0.196 -0.046 RESID 100 (F): 0.376 ----- 1.972 -0.500 -0.467 0.286 RESID 101 (M): 0.963 ----- -0.217 -0.573 -0.811 0.174 RESID 102 (M): 2.168 ----- 0.254 0.304 0.911 -0.344 RESID 103 (K): 0.665 ----- -1.528 -1.408 -0.466 -0.219 RESID 104 (T): 3.151 ----- 3.118 -0.401 0.983 -0.092 RESID 105 (A): 1.103 ----- -3.521 -0.806 0.431 0.017 RESID 106 (Q): -0.313 ----- 0.602 -0.314 0.055 -0.189 RESID 107 (G): -0.230 ----- 2.688 1.060 ----- -0.016 RESID 108 (G): 0.839 ----- 1.067 -0.843 ----- 0.605 RESID 109 (G): -2.577 ----- 0.569 -1.630 ----- -0.375 RESID 110 (H): -1.483 ----- -0.888 -0.935 -4.407 0.099 RESID 111 (R): 3.151 ----- 0.880 0.514 -1.602 0.280 RESID 112 (T): 2.744 ----- 1.762 0.626 -0.263 0.165 RESID 113 (L): 4.061 ----- -1.060 2.220 -1.104 -0.312 RESID 114 (L): -3.227 ----- -1.405 -0.930 -1.993 -1.545 RESID 115 (Y): -2.223 ----- -0.174 1.871 0.100 0.047 RESID 116 (G): 2.381 ----- 4.158 0.016 ----- 0.523 RESID 117 (H): 0.592 ----- 1.622 0.380 2.010 0.311 RESID 118 (A): -5.813 ----- -2.342 -1.068 2.103 0.491 RESID 120 (L): -4.452 ----- -1.377 3.333 -4.453 0.464 RESID 121 (L): -8.098 ----- -4.370 -0.891 0.647 -0.029 RESID 122 (R): -1.336 ----- 1.017 0.461 1.161 0.366 RESID 123 (H): 3.911 ----- 0.096 -0.176 1.284 1.122 RESID 124 (S): 3.185 ----- -0.546 0.195 -0.019 0.011 RESID 125 (Y): -1.800 ----- 3.690 0.090 0.180 1.234 RESID 126 (S): -2.857 ----- 0.232 0.322 0.037 -1.117 RESID 127 (G): 2.488 ----- 1.817 0.224 ----- -0.156 RESID 128 (M): -0.043 ----- -1.782 -0.994 1.850 0.087 RESID 129 (Y): 2.220 ----- -2.871 1.495 -0.419 0.398 RESID 130 (L): -2.258 ----- 0.091 0.243 0.495 -0.580 RESID 131 (C): 3.838 ----- 3.892 1.390 1.407 0.026 RESID 132 (C): 0.568 ----- -2.166 0.610 0.413 -0.052 RESID 133 (L): 3.526 ----- -3.778 0.670 -1.440 0.791 RESID 134 (S): -2.319 ----- 1.438 0.161 1.392 -0.346 RESID 135 (T): -0.245 ----- -0.411 0.154 0.255 -0.016 RESID 136 (S): -6.157 ----- -1.610 -3.163 0.927 -0.477 RESID 137 (R): 9.634 ----- -1.084 0.732 -2.150 1.677 RESID 138 (S): 11.068 ----- 2.504 3.161 -1.310 0.186 RESID 140 (T): 4.850 ----- 1.108 2.000 -2.785 0.186 RESID 141 (D): -0.089 ----- -0.017 -0.348 -1.635 -0.485 RESID 142 (K): -3.512 ----- 0.400 1.381 -2.295 -0.285 RESID 143 (L): -0.399 ----- -0.096 -1.997 0.902 -0.640 RESID 144 (A): 4.101 ----- 0.593 0.657 -0.505 -0.133 RESID 145 (F): 2.719 ----- 1.277 -0.632 1.131 0.038 RESID 146 (D): -0.428 ----- 1.042 0.072 -0.770 -0.219 RESID 147 (V): -2.733 ----- -1.224 -0.541 2.175 -0.409 RESID 148 (G): -1.531 ----- 3.022 1.675 ----- -0.249 RESID 149 (L): 1.324 ----- -5.347 -0.378 -1.453 0.150 RESID 150 (Q): -2.401 ----- 1.460 -0.254 0.354 0.294 RESID 151 (E): -2.380 ----- -0.778 0.815 0.837 0.380 RESID 152 (D): -1.111 ----- 0.257 -0.113 0.406 0.017 RESID 153 (T): 3.759 ----- 0.927 -0.103 -0.728 -0.014 RESID 154 (T): -1.728 ----- 0.188 -2.035 0.239 0.094 RESID 155 (G): -5.376 ----- 1.743 0.136 ----- -0.359 RESID 156 (E): -1.844 ----- -4.291 2.343 0.895 -0.113 RESID 157 (A): -5.100 ----- -0.632 0.282 0.519 -0.352 RESID 158 (C): -0.587 ----- 6.611 -0.476 1.786 -0.334 RESID 165 (A): -6.181 ----- -0.909 -1.250 1.134 -0.427 RESID 166 (S): -1.216 ----- 2.682 -0.293 0.788 0.116 RESID 167 (K): 2.832 ----- -2.280 -1.433 -0.912 -0.241 RESID 168 (Q): 0.762 ----- 0.023 0.675 0.093 0.382 RESID 169 (R): -2.805 ----- 0.666 -1.770 2.084 -0.530 RESID 170 (S): -0.055 ----- 0.919 1.060 1.170 -0.231 RESID 171 (E): 1.003 ----- -3.849 1.718 -0.065 -0.055 RESID 172 (G): -1.272 ----- 2.947 0.516 ----- -0.394 RESID 173 (E): -1.861 ----- -2.779 -0.985 0.428 -0.027 RESID 174 (K): -0.058 ----- -1.319 0.234 1.381 -0.232 RESID 175 (V): -1.118 ----- 1.271 1.318 -0.342 -0.568 RESID 176 (R): -0.009 ----- -1.212 0.635 -0.718 -0.666 RESID 177 (V): 0.143 ----- 0.183 1.147 0.193 0.312 RESID 179 (D): -1.000 ----- -1.152 -0.312 -0.798 -0.053 RESID 180 (D): -2.094 ----- -1.240 -0.456 1.116 0.000 RESID 181 (L): -2.109 ----- -1.529 0.723 0.830 0.673 RESID 185 (S): 1.269 ----- 0.564 -0.510 -0.480 0.397 RESID 186 (V): 3.215 ----- -0.232 0.734 -0.151 -0.090 RESID 187 (S): -3.968 ----- 1.417 0.228 -1.066 -0.988 RESID 188 (S): 0.077 ----- 3.604 0.349 1.962 0.343 RESID 189 (E): -0.136 ----- 0.595 0.648 -0.141 -0.273 RESID 190 (R): -0.135 ----- -2.067 -0.230 -0.923 -0.577 RESID 191 (Y): -2.676 ----- -2.973 -1.336 -0.000 -0.079 RESID 192 (L): -1.096 ----- 0.659 2.846 0.749 -0.047 RESID 193 (H): 8.872 ----- 4.327 0.282 -0.252 1.341 RESID 194 (L): 1.265 ----- -4.765 0.249 0.859 0.103 RESID 195 (S): 0.237 ----- 1.453 0.445 0.299 0.074 RESID 196 (Y): -4.469 ----- -2.865 0.412 0.976 -0.198 RESID 197 (G): -0.374 ----- 1.772 1.098 ----- -0.295 RESID 200 (S): -1.316 ----- 0.602 0.850 0.430 -0.433 RESID 201 (W): 2.543 ----- -4.214 0.985 -0.579 0.094 RESID 202 (H): 2.333 ----- 0.107 0.376 -1.791 0.024 RESID 203 (V): -1.689 ----- -2.011 -1.011 -0.520 -0.197 RESID 204 (D): 1.674 ----- -0.656 0.719 -2.115 0.816 RESID 205 (A): -0.081 ----- -3.505 -0.426 0.188 0.808 RESID 206 (A): 1.060 ----- 0.537 0.321 1.992 1.082 RESID 207 (F): 0.813 ----- 0.868 0.953 -0.559 0.543 RESID 208 (Q): 0.592 ----- -0.417 1.185 0.425 -1.122 RESID 209 (Q): -4.611 ----- -2.540 -0.596 0.454 -0.179 RESID 210 (T): 2.920 ----- 3.359 0.854 2.634 -1.682 RESID 211 (L): -0.530 ----- -4.275 0.170 -0.657 0.010 RESID 212 (W): -0.426 ----- -0.127 0.515 -1.836 0.214 RESID 213 (S): 0.587 ----- 1.921 -0.526 0.658 0.209 RESID 214 (V): -2.827 ----- -0.726 -0.101 1.835 -0.375 RESID 215 (A): -1.836 ----- 0.314 0.419 -0.239 0.218 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 175 Average Difference: -0.029 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.004 ppm Count: 175 Average Difference: -0.018 +/- 2.010 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 175 Average Difference: -0.217 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 163 Average Difference: -0.046 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 175 Average Difference: -0.029 +/- 0.483 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 120.612 1.389 RESID 13 (F): C 174.608 174.608 175.787 -1.179 RESID 13 (F): CA 56.445 56.445 55.790 0.655 RESID 13 (F): CB 41.650 41.650 42.424 -0.774 RESID 13 (F): H 8.209 8.209 8.156 0.053 RESID 14 (L): N 122.475 122.475 123.774 -1.299 RESID 14 (L): C 175.630 175.630 175.996 -0.366 RESID 14 (L): CA 55.024 55.024 54.834 0.190 RESID 14 (L): CB 43.987 43.987 42.223 1.764 RESID 14 (L): H 8.264 8.264 9.022 -0.758 RESID 15 (R): N 121.510 121.510 122.692 -1.182 RESID 15 (R): C 175.630 175.630 177.176 -1.546 RESID 15 (R): CA 54.007 54.007 52.792 1.215 RESID 15 (R): CB 34.536 34.536 32.772 1.764 RESID 15 (R): H 8.653 8.653 8.216 0.437 RESID 16 (T): N 110.840 110.840 113.630 -2.790 RESID 16 (T): C 175.946 175.946 175.338 0.608 RESID 16 (T): CA 62.950 62.950 62.914 0.036 RESID 16 (T): CB 69.276 69.276 69.649 -0.373 RESID 16 (T): H 8.815 8.815 8.566 0.249 RESID 17 (D): N 114.036 114.036 119.666 -5.630 RESID 17 (D): C 175.686 175.686 174.847 0.839 RESID 17 (D): CA 57.735 57.735 56.117 1.618 RESID 17 (D): CB 39.928 39.928 40.394 -0.466 RESID 17 (D): H 9.241 9.241 8.776 0.465 RESID 18 (D): N 122.062 122.062 122.238 -0.176 RESID 18 (D): C 175.946 175.946 175.772 0.174 RESID 18 (D): CA 56.214 56.214 55.126 1.088 RESID 18 (D): CB 40.985 40.985 41.193 -0.208 RESID 18 (D): H 8.035 8.035 7.554 0.480 RESID 19 (E): N 122.006 122.006 123.630 -1.624 RESID 19 (E): C 175.055 175.055 176.326 -1.271 RESID 19 (E): CA 55.262 55.262 56.731 -1.469 RESID 19 (E): CB 30.712 30.712 30.518 0.194 RESID 19 (E): H 8.274 8.274 8.571 -0.297 RESID 20 (V): N 118.214 118.214 121.463 -3.249 RESID 20 (V): C 176.855 176.855 173.737 3.118 RESID 20 (V): CA 59.054 59.054 59.184 -0.130 RESID 20 (V): CB 36.780 36.780 36.319 0.461 RESID 20 (V): H 9.779 9.779 9.133 0.646 RESID 21 (V): N 115.443 115.443 115.825 -0.382 RESID 21 (V): C 173.830 173.830 174.258 -0.428 RESID 21 (V): CA 60.308 60.308 59.772 0.536 RESID 21 (V): CB 34.625 34.625 35.318 -0.693 RESID 21 (V): H 8.167 8.167 8.461 -0.294 RESID 22 (L): N 128.072 128.072 128.237 -0.165 RESID 22 (L): C 174.858 174.858 176.186 -1.328 RESID 22 (L): CA 55.656 55.656 54.334 1.322 RESID 22 (L): CB 42.545 42.545 42.404 0.141 RESID 22 (L): H 10.103 10.103 8.558 1.545 RESID 23 (Q): N 120.609 120.609 122.970 -2.361 RESID 23 (Q): C 175.500 175.500 175.070 0.430 RESID 23 (Q): CA 53.710 53.710 54.176 -0.466 RESID 23 (Q): CB 33.697 33.697 33.629 0.068 RESID 23 (Q): H 9.119 9.119 8.735 0.384 RESID 24 (C): N 118.659 118.659 118.884 -0.225 RESID 24 (C): C 174.443 174.443 173.685 0.758 RESID 24 (C): CA 55.261 55.261 55.473 -0.212 RESID 24 (C): CB 30.302 30.302 30.613 -0.311 RESID 24 (C): H 8.993 8.993 9.157 -0.164 RESID 25 (T): N 116.266 116.266 120.169 -3.903 RESID 25 (T): C 172.457 172.457 173.841 -1.384 RESID 25 (T): CA 61.858 61.858 63.158 -1.300 RESID 25 (T): CB 70.271 70.271 68.924 1.347 RESID 25 (T): H 8.480 8.480 8.611 -0.131 RESID 26 (A): N 129.739 129.739 131.500 -1.761 RESID 26 (A): C 172.717 172.717 175.236 -2.519 RESID 26 (A): CA 50.642 50.642 49.956 0.686 RESID 26 (A): CB 21.315 21.315 19.830 1.485 RESID 26 (A): H 8.590 8.590 8.626 -0.036 RESID 27 (T): N 116.574 116.574 118.414 -1.840 RESID 27 (T): C 173.181 173.181 173.824 -0.643 RESID 27 (T): CA 61.919 61.919 61.225 0.694 RESID 27 (T): CB 69.696 69.696 70.756 -1.060 RESID 27 (T): H 8.110 8.110 8.255 -0.145 RESID 28 (I): N 126.342 126.342 125.037 1.305 RESID 28 (I): C 173.793 173.793 174.493 -0.700 RESID 28 (I): CA 60.407 60.407 61.617 -1.210 RESID 28 (I): CB 39.536 39.536 40.221 -0.685 RESID 28 (I): H 8.483 8.483 8.652 -0.169 RESID 29 (H): N 126.364 126.364 124.672 1.692 RESID 29 (H): C 175.259 175.259 174.200 1.059 RESID 29 (H): CA 57.174 57.174 57.069 0.104 RESID 29 (H): CB 28.029 28.029 28.275 -0.246 RESID 29 (H): H 9.110 9.110 8.441 0.669 RESID 31 (E): N 120.962 120.962 119.315 1.647 RESID 31 (E): C 175.575 175.575 174.415 1.160 RESID 31 (E): CA 55.394 55.394 55.269 0.126 RESID 31 (E): CB 31.576 31.576 32.517 -0.942 RESID 31 (E): H 8.047 8.047 7.706 0.341 RESID 32 (Q): N 123.171 123.171 125.795 -2.624 RESID 32 (Q): C 175.185 175.185 174.723 0.462 RESID 32 (Q): CA 54.496 54.496 54.378 0.118 RESID 32 (Q): CB 30.054 30.054 31.514 -1.460 RESID 32 (Q): H 8.646 8.646 8.738 -0.092 RESID 33 (Q): N 123.530 123.530 120.514 3.016 RESID 33 (Q): C 175.667 175.667 173.507 2.160 RESID 33 (Q): CA 54.616 54.616 54.698 -0.082 RESID 33 (Q): CB 31.748 31.748 32.418 -0.670 RESID 33 (Q): H 8.839 8.839 8.893 -0.054 RESID 34 (K): N 124.601 124.601 120.658 3.943 RESID 34 (K): C 173.812 173.812 174.846 -1.034 RESID 34 (K): CA 55.755 55.755 55.187 0.568 RESID 34 (K): CB 32.712 32.712 35.583 -2.871 RESID 34 (K): H 8.589 8.589 8.558 0.031 RESID 35 (L): N 126.071 126.071 122.649 3.422 RESID 35 (L): C 175.445 175.445 175.482 -0.037 RESID 35 (L): CA 53.347 53.347 53.005 0.342 RESID 35 (L): CB 44.943 44.943 46.062 -1.119 RESID 35 (L): H 8.794 8.794 8.443 0.351 RESID 36 (C): N 118.373 118.373 121.689 -3.316 RESID 36 (C): C 176.057 176.057 174.837 1.220 RESID 36 (C): CA 57.174 57.174 57.319 -0.145 RESID 36 (C): CB 30.306 30.306 29.334 0.972 RESID 36 (C): H 9.042 9.042 8.862 0.180 RESID 37 (L): N 129.256 129.256 130.662 -1.406 RESID 37 (L): C 174.090 174.090 174.904 -0.814 RESID 37 (L): CA 56.349 56.349 55.441 0.908 RESID 37 (L): CB 42.689 42.689 41.945 0.744 RESID 37 (L): H 8.811 8.811 8.973 -0.162 RESID 38 (A): N 127.229 127.229 128.348 -1.119 RESID 38 (A): C 174.517 174.517 175.172 -0.655 RESID 38 (A): CA 50.609 50.609 49.684 0.926 RESID 38 (A): CB 24.141 24.141 21.767 2.374 RESID 38 (A): H 8.879 8.879 8.493 0.386 RESID 39 (A): N 117.076 117.076 120.135 -3.059 RESID 39 (A): C 174.665 174.665 174.690 -0.025 RESID 39 (A): CA 51.500 51.500 51.671 -0.171 RESID 39 (A): CB 20.996 20.996 21.556 -0.560 RESID 39 (A): H 6.837 6.837 7.801 -0.964 RESID 40 (E): N 119.966 119.966 119.074 0.892 RESID 40 (E): C 176.205 176.205 176.291 -0.086 RESID 40 (E): CA 55.950 55.950 54.727 1.223 RESID 40 (E): CB 31.836 31.836 32.213 -0.377 RESID 40 (E): H 8.413 8.413 8.555 -0.141 RESID 41 (G): N 108.646 108.646 108.188 0.458 RESID 41 (G): C 176.892 176.892 173.921 2.971 RESID 41 (G): CA 45.628 45.628 45.519 0.109 RESID 41 (G): H 8.463 8.463 8.956 -0.493 RESID 43 (G): N 109.557 109.557 110.308 -0.751 RESID 43 (G): C 176.465 176.465 174.867 1.598 RESID 43 (G): CA 45.397 45.397 45.442 -0.045 RESID 43 (G): H 8.510 8.510 8.859 -0.349 RESID 44 (N): N 116.850 116.850 121.916 -5.066 RESID 44 (N): C 173.830 173.830 175.296 -1.466 RESID 44 (N): CA 54.184 54.184 52.580 1.604 RESID 44 (N): CB 38.252 38.252 38.046 0.206 RESID 44 (N): H 8.028 8.028 8.681 -0.653 RESID 45 (R): N 118.226 118.226 115.836 2.390 RESID 45 (R): C 174.072 174.072 174.129 -0.057 RESID 45 (R): CA 56.077 56.077 57.165 -1.088 RESID 45 (R): CB 31.231 31.231 27.390 3.841 RESID 45 (R): H 7.759 7.759 7.440 0.319 RESID 46 (L): N 124.643 124.643 118.909 5.734 RESID 46 (L): C 176.447 176.447 177.232 -0.785 RESID 46 (L): CA 54.667 54.667 53.893 0.774 RESID 46 (L): CB 42.605 42.605 42.901 -0.296 RESID 46 (L): H 8.695 8.695 7.590 1.105 RESID 47 (C): N 119.241 119.241 121.097 -1.856 RESID 47 (C): C 176.651 176.651 174.955 1.696 RESID 47 (C): CA 55.885 55.885 60.689 -4.804 RESID 47 (C): CB 31.112 31.112 27.317 3.795 RESID 47 (C): H 9.007 9.007 8.546 0.461 RESID 48 (F): N 114.081 114.081 118.451 -4.370 RESID 48 (F): C 170.342 170.342 173.002 -2.660 RESID 48 (F): CA 57.405 57.405 55.722 1.683 RESID 48 (F): CB 43.263 43.263 40.183 3.080 RESID 48 (F): H 8.647 8.647 8.539 0.108 RESID 49 (L): N 122.287 122.287 119.159 3.128 RESID 49 (L): C 176.236 176.236 176.164 0.072 RESID 49 (L): CA 53.285 53.285 53.791 -0.506 RESID 49 (L): CB 42.907 42.907 45.384 -2.477 RESID 49 (L): H 9.108 9.108 8.834 0.274 RESID 50 (E): N 123.206 123.206 122.327 0.879 RESID 50 (E): C 177.671 177.671 175.158 2.513 RESID 50 (E): CA 57.084 57.084 54.776 2.308 RESID 50 (E): CB 30.123 30.123 33.452 -3.329 RESID 50 (E): H 8.834 8.834 8.545 0.289 RESID 51 (S): N 118.500 118.500 119.882 -1.382 RESID 51 (S): C 176.706 176.706 174.985 1.721 RESID 51 (S): CA 58.560 58.560 58.222 0.338 RESID 51 (S): CB 63.979 63.979 64.352 -0.373 RESID 51 (S): H 8.461 8.461 8.823 -0.362 RESID 52 (T): N 116.205 116.205 119.070 -2.865 RESID 52 (T): C 174.808 174.808 175.329 -0.521 RESID 52 (T): CA 61.891 61.891 60.485 1.406 RESID 52 (T): CB 70.076 70.076 70.833 -0.757 RESID 52 (T): H 8.199 8.199 8.249 -0.050 RESID 65 (C): N 117.553 117.553 119.578 -2.025 RESID 65 (C): C 176.948 176.948 174.230 2.718 RESID 65 (C): CA 57.900 57.900 56.537 1.363 RESID 65 (C): CB 30.290 30.290 27.285 3.005 RESID 65 (C): H 7.539 7.539 7.700 -0.161 RESID 66 (T): N 113.614 113.614 119.912 -6.298 RESID 66 (T): C 180.325 180.325 173.496 6.829 RESID 66 (T): CA 63.399 63.399 64.308 -0.909 RESID 66 (T): CB 69.281 69.281 68.564 0.717 RESID 66 (T): H 6.851 6.851 7.211 -0.360 RESID 67 (F): N 126.248 126.248 126.201 0.047 RESID 67 (F): C 174.424 174.424 174.255 0.169 RESID 67 (F): CA 56.184 56.184 56.590 -0.406 RESID 67 (F): CB 43.291 43.291 44.241 -0.950 RESID 67 (F): H 9.603 9.603 9.324 0.279 RESID 68 (V): N 121.310 121.310 118.832 2.478 RESID 68 (V): C 173.719 173.719 175.516 -1.797 RESID 68 (V): CA 60.935 60.935 60.670 0.265 RESID 68 (V): CB 34.522 34.522 34.413 0.109 RESID 68 (V): H 9.968 9.968 8.641 1.327 RESID 69 (L): N 127.011 127.011 128.643 -1.632 RESID 69 (L): C 177.152 177.152 177.946 -0.794 RESID 69 (L): CA 53.083 53.083 54.560 -1.478 RESID 69 (L): CB 39.652 39.652 39.374 0.278 RESID 69 (L): H 8.135 8.135 8.586 -0.451 RESID 70 (E): N 129.683 129.683 121.513 8.170 RESID 70 (E): C 174.869 174.869 177.098 -2.229 RESID 70 (E): CA 59.747 59.747 59.167 0.580 RESID 70 (E): CB 31.291 31.291 30.003 1.288 RESID 70 (E): H 8.654 8.654 8.368 0.286 RESID 71 (Q): N 110.287 110.287 117.062 -6.775 RESID 71 (Q): C 176.094 176.094 175.023 1.071 RESID 71 (Q): CA 54.030 54.030 54.492 -0.462 RESID 71 (Q): CB 33.112 33.112 32.756 0.356 RESID 71 (Q): H 7.318 7.318 7.619 -0.301 RESID 72 (S): N 116.205 116.205 117.451 -1.246 RESID 72 (S): C 174.035 174.035 173.454 0.581 RESID 72 (S): CA 58.132 58.132 58.201 -0.069 RESID 72 (S): CB 64.295 64.295 63.412 0.883 RESID 72 (S): H 8.380 8.380 8.807 -0.427 RESID 73 (L): N 127.858 127.858 126.110 1.748 RESID 73 (L): C 173.701 173.701 175.772 -2.071 RESID 73 (L): CA 53.347 53.347 53.183 0.164 RESID 73 (L): CB 45.926 45.926 45.589 0.337 RESID 73 (L): H 9.532 9.532 8.918 0.614 RESID 74 (S): N 115.724 115.724 115.154 0.570 RESID 74 (S): C 177.541 177.541 175.795 1.746 RESID 74 (S): CA 57.905 57.905 58.201 -0.296 RESID 74 (S): CB 63.901 63.901 63.712 0.189 RESID 74 (S): H 8.240 8.240 8.133 0.107 RESID 75 (V): N 122.994 122.994 124.344 -1.350 RESID 75 (V): C 174.610 174.610 177.441 -2.831 RESID 75 (V): CA 67.104 67.104 66.956 0.148 RESID 75 (V): CB 30.953 30.953 31.216 -0.263 RESID 75 (V): H 9.056 9.056 8.545 0.511 RESID 76 (R): N 119.193 119.193 119.482 -0.289 RESID 76 (R): C 178.228 178.228 177.811 0.417 RESID 76 (R): CA 59.087 59.087 59.341 -0.254 RESID 76 (R): CB 29.280 29.280 29.596 -0.316 RESID 76 (R): H 8.137 8.137 8.115 0.022 RESID 77 (A): N 122.977 122.977 121.786 1.191 RESID 77 (A): C 178.506 178.506 179.664 -1.158 RESID 77 (A): CA 54.926 54.926 54.710 0.216 RESID 77 (A): CB 18.231 18.231 18.105 0.127 RESID 77 (A): H 7.699 7.699 7.470 0.229 RESID 78 (L): N 121.115 121.115 120.148 0.967 RESID 78 (L): C 180.640 180.640 178.373 2.267 RESID 78 (L): CA 57.985 57.985 57.398 0.587 RESID 78 (L): CB 40.522 40.522 41.313 -0.791 RESID 78 (L): H 8.303 8.303 8.279 0.024 RESID 79 (Q): N 116.873 116.873 117.434 -0.561 RESID 79 (Q): C 177.875 177.875 178.354 -0.479 RESID 79 (Q): CA 59.069 59.069 59.133 -0.064 RESID 79 (Q): CB 27.254 27.254 28.354 -1.100 RESID 79 (Q): H 8.390 8.390 8.237 0.153 RESID 80 (E): N 120.455 120.455 120.974 -0.519 RESID 80 (E): C 179.749 179.749 178.855 0.894 RESID 80 (E): CA 59.413 59.413 59.303 0.110 RESID 80 (E): CB 29.142 29.142 29.456 -0.314 RESID 80 (E): H 7.942 7.942 7.866 0.076 RESID 81 (M): N 120.541 120.541 118.353 2.188 RESID 81 (M): C 178.599 178.599 178.944 -0.345 RESID 81 (M): CA 59.665 59.665 59.257 0.408 RESID 81 (M): CB 32.534 32.534 32.858 -0.324 RESID 81 (M): H 7.870 7.870 7.983 -0.113 RESID 82 (L): N 119.662 119.662 118.796 0.866 RESID 82 (L): C 179.638 179.638 179.100 0.538 RESID 82 (L): CA 57.669 57.669 57.084 0.585 RESID 82 (L): CB 40.783 40.783 41.761 -0.978 RESID 82 (L): H 8.488 8.488 8.001 0.487 RESID 83 (A): N 120.827 120.827 120.961 -0.134 RESID 83 (A): C 179.323 179.323 179.479 -0.156 RESID 83 (A): CA 54.073 54.073 54.465 -0.392 RESID 83 (A): CB 18.326 18.326 18.775 -0.449 RESID 83 (A): H 7.704 7.704 7.936 -0.232 RESID 84 (N): N 115.853 115.853 115.895 -0.042 RESID 84 (N): C 178.944 178.944 176.976 1.968 RESID 84 (N): CA 54.167 54.167 55.280 -1.113 RESID 84 (N): CB 39.465 39.465 38.901 0.564 RESID 84 (N): H 7.729 7.729 8.000 -0.271 RESID 85 (T): N 112.611 112.611 109.845 2.766 RESID 85 (T): C 175.569 175.569 174.890 0.679 RESID 85 (T): CA 63.086 63.086 63.660 -0.574 RESID 85 (T): CB 70.071 70.071 68.623 1.448 RESID 85 (T): H 7.698 7.698 7.516 0.182 RESID 86 (V): N 121.812 121.812 120.810 1.002 RESID 86 (V): C 174.573 174.573 175.593 -1.020 RESID 86 (V): CA 62.811 62.811 63.745 -0.934 RESID 86 (V): CB 32.730 32.730 32.420 0.310 RESID 86 (V): H 7.874 7.874 7.433 0.441 RESID 87 (E): N 124.330 124.330 119.542 4.788 RESID 87 (E): C 176.280 176.280 175.293 0.987 RESID 87 (E): CA 56.877 56.877 54.431 2.446 RESID 87 (E): CB 29.852 29.852 31.251 -1.399 RESID 87 (E): H 8.403 8.403 7.570 0.833 RESID 88 (K): N 122.065 122.065 122.455 -0.390 RESID 88 (K): C 176.966 176.966 175.763 1.203 RESID 88 (K): CA 56.799 56.799 56.502 0.297 RESID 88 (K): CB 32.597 32.597 31.770 0.827 RESID 88 (K): H 8.330 8.330 8.479 -0.148 RESID 89 (S): N 116.192 116.192 121.573 -5.381 RESID 89 (S): C 176.865 176.865 173.848 3.017 RESID 89 (S): CA 59.008 59.008 58.344 0.664 RESID 89 (S): CB 63.765 63.765 65.431 -1.666 RESID 89 (S): H 8.247 8.247 8.316 -0.069 RESID 90 (E): N 122.006 122.006 125.633 -3.627 RESID 90 (E): C 174.702 174.702 176.523 -1.821 RESID 90 (E): CA 57.231 57.231 57.858 -0.627 RESID 90 (E): CB 29.442 29.442 29.038 0.404 RESID 90 (E): H 8.560 8.560 9.025 -0.465 RESID 91 (G): N 110.052 110.052 110.447 -0.395 RESID 91 (G): C 177.170 177.170 173.641 3.529 RESID 91 (G): CA 45.634 45.634 45.020 0.614 RESID 91 (G): H 8.358 8.358 8.349 0.009 RESID 92 (Q): N 120.053 120.053 119.633 0.420 RESID 92 (Q): C 173.905 173.905 175.491 -1.586 RESID 92 (Q): CA 55.261 55.261 56.348 -1.087 RESID 92 (Q): CB 29.573 29.573 28.569 1.004 RESID 92 (Q): H 8.075 8.075 7.973 0.102 RESID 93 (V): N 123.434 123.434 122.380 1.054 RESID 93 (V): C 175.667 175.667 174.671 0.996 RESID 93 (V): CA 62.914 62.914 59.371 3.543 RESID 93 (V): CB 32.629 32.629 35.000 -2.371 RESID 93 (V): H 8.370 8.370 7.888 0.482 RESID 94 (D): N 125.761 125.761 123.022 2.739 RESID 94 (D): C 175.704 175.704 176.158 -0.454 RESID 94 (D): CA 53.743 53.743 54.660 -0.917 RESID 94 (D): CB 40.771 40.771 39.374 1.397 RESID 94 (D): H 8.550 8.550 8.413 0.137 RESID 95 (V): N 125.064 125.064 116.413 8.651 RESID 95 (V): C 176.465 176.465 176.456 0.009 RESID 95 (V): CA 65.487 65.487 63.474 2.013 RESID 95 (V): CB 31.773 31.773 31.473 0.300 RESID 95 (V): H 8.300 8.300 7.653 0.647 RESID 96 (E): N 120.880 120.880 122.592 -1.712 RESID 96 (E): C 177.523 177.523 178.292 -0.769 RESID 96 (E): CA 59.157 59.157 59.168 -0.011 RESID 96 (E): CB 28.575 28.575 29.310 -0.735 RESID 96 (E): H 8.297 8.297 8.675 -0.378 RESID 97 (K): N 121.943 121.943 119.575 2.368 RESID 97 (K): C 179.434 179.434 178.655 0.779 RESID 97 (K): CA 59.186 59.186 58.664 0.522 RESID 97 (K): CB 32.036 32.036 31.938 0.098 RESID 97 (K): H 7.979 7.979 8.215 -0.236 RESID 98 (W): N 121.420 121.420 121.284 0.136 RESID 98 (W): C 178.673 178.673 178.305 0.368 RESID 98 (W): CA 60.176 60.176 59.887 0.289 RESID 98 (W): CB 29.340 29.340 28.910 0.430 RESID 98 (W): H 8.202 8.202 8.331 -0.129 RESID 99 (K): N 118.236 118.236 118.543 -0.307 RESID 99 (K): C 177.374 177.374 178.874 -1.500 RESID 99 (K): CA 59.812 59.812 59.565 0.247 RESID 99 (K): CB 32.042 32.042 31.939 0.102 RESID 99 (K): H 8.346 8.346 8.512 -0.166 RESID 100 (F): N 120.365 120.365 120.903 -0.538 RESID 100 (F): C 179.193 179.193 177.236 1.957 RESID 100 (F): CA 60.902 60.902 61.178 -0.276 RESID 100 (F): CB 38.875 38.875 39.446 -0.571 RESID 100 (F): H 7.916 7.916 7.750 0.166 RESID 101 (M): N 121.837 121.837 120.750 1.087 RESID 101 (M): C 178.172 178.172 178.353 -0.181 RESID 101 (M): CA 58.625 58.625 59.099 -0.474 RESID 101 (M): CB 32.081 32.081 32.975 -0.894 RESID 101 (M): H 8.393 8.393 8.198 0.195 RESID 102 (M): N 119.901 119.901 117.741 2.160 RESID 102 (M): C 178.655 178.655 178.393 0.262 RESID 102 (M): CA 57.867 57.867 57.565 0.302 RESID 102 (M): CB 32.414 32.414 31.323 1.091 RESID 102 (M): H 8.174 8.174 8.707 -0.533 RESID 103 (K): N 120.555 120.555 120.655 -0.100 RESID 103 (K): C 177.857 177.857 178.680 -0.823 RESID 103 (K): CA 58.592 58.592 59.158 -0.566 RESID 103 (K): CB 31.816 31.816 31.754 0.062 RESID 103 (K): H 7.899 7.899 8.012 -0.113 RESID 104 (T): N 115.450 115.450 114.879 0.571 RESID 104 (T): C 179.267 179.267 176.823 2.444 RESID 104 (T): CA 64.914 64.914 66.379 -1.465 RESID 104 (T): CB 69.103 69.103 68.651 0.452 RESID 104 (T): H 7.895 7.895 8.088 -0.193 RESID 105 (A): N 124.862 124.862 124.821 0.041 RESID 105 (A): C 176.057 176.057 179.643 -3.586 RESID 105 (A): CA 54.106 54.106 54.938 -0.832 RESID 105 (A): CB 18.493 18.493 18.292 0.201 RESID 105 (A): H 7.896 7.896 7.969 -0.073 RESID 106 (Q): N 117.285 117.285 116.418 0.867 RESID 106 (Q): C 178.655 178.655 178.646 0.009 RESID 106 (Q): CA 56.913 56.913 57.889 -0.976 RESID 106 (Q): CB 29.148 29.148 28.847 0.301 RESID 106 (Q): H 7.944 7.944 8.201 -0.257 RESID 107 (G): N 107.494 107.494 105.873 1.621 RESID 107 (G): C 177.597 177.597 174.789 2.808 RESID 107 (G): CA 45.975 45.975 45.367 0.608 RESID 107 (G): H 7.852 7.852 7.853 -0.001 RESID 108 (G): N 109.642 109.642 109.620 0.022 RESID 108 (G): C 174.740 174.740 174.382 0.358 RESID 108 (G): CA 45.151 45.151 45.609 -0.458 RESID 108 (G): H 8.313 8.313 7.900 0.413 RESID 109 (G): N 108.058 108.058 109.128 -1.070 RESID 109 (G): C 174.313 174.313 174.705 -0.392 RESID 109 (G): CA 44.659 44.659 45.050 -0.391 RESID 109 (G): H 8.059 8.059 8.619 -0.560 RESID 110 (H): N 118.432 118.432 120.136 -1.704 RESID 110 (H): C 173.348 173.348 174.610 -1.262 RESID 110 (H): CA 55.590 55.590 55.742 -0.152 RESID 110 (H): CB 28.502 28.502 31.548 -3.046 RESID 110 (H): H 8.261 8.261 7.939 0.322 RESID 111 (R): N 122.052 122.052 120.302 1.750 RESID 111 (R): C 174.908 174.908 175.300 -0.392 RESID 111 (R): CA 55.233 55.233 55.449 -0.216 RESID 111 (R): CB 31.125 31.125 33.015 -1.890 RESID 111 (R): H 8.597 8.597 8.790 -0.193 RESID 112 (T): N 120.248 120.248 118.458 1.790 RESID 112 (T): C 176.447 176.447 174.733 1.714 RESID 112 (T): CA 63.723 63.723 63.390 0.333 RESID 112 (T): CB 68.984 68.984 69.427 -0.443 RESID 112 (T): H 8.577 8.577 8.398 0.179 RESID 113 (L): N 130.382 130.382 126.246 4.136 RESID 113 (L): C 174.294 174.294 175.566 -1.272 RESID 113 (L): CA 56.791 56.791 54.945 1.846 RESID 113 (L): CB 41.705 41.705 42.663 -0.958 RESID 113 (L): H 8.515 8.515 8.812 -0.297 RESID 114 (L): N 118.829 118.829 121.916 -3.087 RESID 114 (L): C 175.278 175.278 176.551 -1.273 RESID 114 (L): CA 51.667 51.667 52.556 -0.889 RESID 114 (L): CB 42.454 42.454 44.352 -1.899 RESID 114 (L): H 6.454 6.454 8.158 -1.704 RESID 115 (Y): N 119.059 119.059 121.452 -2.393 RESID 115 (Y): C 177.152 177.152 177.343 -0.191 RESID 115 (Y): CA 62.452 62.452 60.697 1.755 RESID 115 (Y): CB 38.058 38.058 37.907 0.151 RESID 115 (Y): H 8.797 8.797 8.705 0.092 RESID 116 (G): N 115.795 115.795 113.479 2.316 RESID 116 (G): C 178.061 178.061 173.849 4.212 RESID 116 (G): CA 45.100 45.100 45.107 -0.007 RESID 116 (G): H 9.672 9.672 9.118 0.554 RESID 117 (H): N 122.193 122.193 121.473 0.720 RESID 117 (H): C 175.463 175.463 173.805 1.658 RESID 117 (H): CA 56.119 56.119 55.504 0.615 RESID 117 (H): CB 32.293 32.293 30.411 1.882 RESID 117 (H): H 8.113 8.113 7.879 0.234 RESID 118 (A): N 120.893 120.893 126.896 -6.003 RESID 118 (A): C 173.775 173.775 176.128 -2.353 RESID 118 (A): CA 50.378 50.378 51.454 -1.076 RESID 118 (A): CB 21.646 21.646 19.579 2.067 RESID 118 (A): H 9.458 9.458 8.882 0.576 RESID 120 (L): N 119.631 119.631 124.369 -4.738 RESID 120 (L): C 173.367 173.367 174.775 -1.408 RESID 120 (L): CA 56.217 56.217 52.869 3.348 RESID 120 (L): CB 39.519 39.519 43.840 -4.321 RESID 120 (L): H 8.746 8.746 8.222 0.524 RESID 121 (L): N 118.900 118.900 127.037 -8.137 RESID 121 (L): C 171.400 171.400 175.774 -4.374 RESID 121 (L): CA 52.852 52.852 53.727 -0.875 RESID 121 (L): CB 43.452 43.452 42.744 0.708 RESID 121 (L): H 8.590 8.590 8.588 0.002 RESID 122 (R): N 123.588 123.588 124.900 -1.312 RESID 122 (R): C 176.465 176.465 175.440 1.025 RESID 122 (R): CA 54.403 54.403 53.951 0.452 RESID 122 (R): CB 32.897 32.897 31.812 1.085 RESID 122 (R): H 9.077 9.077 8.764 0.313 RESID 123 (H): N 131.440 131.440 127.547 3.893 RESID 123 (H): C 175.704 175.704 175.514 0.190 RESID 123 (H): CA 56.637 56.637 56.753 -0.116 RESID 123 (H): CB 31.261 31.261 29.954 1.307 RESID 123 (H): H 9.622 9.622 8.451 1.171 RESID 124 (S): N 127.024 127.024 125.300 1.724 RESID 124 (S): C 175.686 175.686 175.550 0.136 RESID 124 (S): CA 62.010 62.010 61.400 0.610 RESID 124 (S): CB 62.912 62.912 62.877 0.035 RESID 124 (S): H 7.840 7.840 7.846 -0.006 RESID 125 (Y): N 119.708 119.708 120.641 -0.933 RESID 125 (Y): C 180.696 180.696 176.927 3.769 RESID 125 (Y): CA 60.903 60.903 61.067 -0.164 RESID 125 (Y): CB 38.744 38.744 38.442 0.302 RESID 125 (Y): H 8.746 8.746 7.585 1.161 RESID 126 (S): N 110.333 110.333 113.368 -3.035 RESID 126 (S): C 176.543 176.543 176.224 0.319 RESID 126 (S): CA 59.366 59.366 59.784 -0.418 RESID 126 (S): CB 65.282 65.282 64.251 1.030 RESID 126 (S): H 7.004 7.004 8.168 -1.164 RESID 127 (G): N 113.322 113.322 110.727 2.595 RESID 127 (G): C 176.428 176.428 174.270 2.158 RESID 127 (G): CA 46.064 46.064 45.252 0.812 RESID 127 (G): H 8.181 8.181 8.508 -0.327 RESID 128 (M): N 118.598 118.598 119.049 -0.451 RESID 128 (M): C 173.200 173.200 175.328 -2.128 RESID 128 (M): CA 55.429 55.429 56.312 -0.882 RESID 128 (M): CB 35.988 35.988 34.562 1.426 RESID 128 (M): H 7.551 7.551 7.431 0.120 RESID 129 (Y): N 116.715 116.715 114.421 2.294 RESID 129 (Y): C 172.884 172.884 175.798 -2.914 RESID 129 (Y): CA 58.658 58.658 57.187 1.471 RESID 129 (Y): CB 40.914 40.914 41.349 -0.435 RESID 129 (Y): H 8.923 8.923 8.426 0.497 RESID 130 (L): N 123.061 123.061 124.671 -1.610 RESID 130 (L): C 176.677 176.677 176.399 0.278 RESID 130 (L): CA 56.311 56.311 56.246 0.065 RESID 130 (L): CB 42.909 42.909 42.382 0.527 RESID 130 (L): H 8.236 8.236 8.918 -0.682 RESID 131 (C): N 126.618 126.618 127.362 -0.744 RESID 131 (C): C 177.616 177.616 173.188 4.428 RESID 131 (C): CA 57.028 57.028 56.694 0.334 RESID 131 (C): CB 32.339 32.339 30.625 1.714 RESID 131 (C): H 9.516 9.516 9.504 0.012 RESID 132 (C): N 124.860 124.860 127.556 -2.696 RESID 132 (C): C 172.309 172.309 174.274 -1.965 RESID 132 (C): CA 59.436 59.436 58.326 1.110 RESID 132 (C): CB 27.383 27.383 26.894 0.489 RESID 132 (C): H 8.142 8.142 8.273 -0.131 RESID 133 (L): N 131.382 131.382 129.471 1.911 RESID 133 (L): C 174.035 174.035 177.406 -3.371 RESID 133 (L): CA 54.799 54.799 54.690 0.109 RESID 133 (L): CB 41.109 41.109 42.770 -1.661 RESID 133 (L): H 9.008 9.008 8.513 0.495 RESID 134 (S): N 112.103 112.103 114.228 -2.125 RESID 134 (S): C 175.519 175.519 174.312 1.207 RESID 134 (S): CA 58.320 58.320 59.302 -0.982 RESID 134 (S): CB 63.979 63.979 62.861 1.118 RESID 134 (S): H 8.229 8.229 8.415 -0.186 RESID 135 (T): N 111.693 111.693 112.978 -1.285 RESID 135 (T): C 174.535 174.535 174.432 0.103 RESID 135 (T): CA 60.703 60.703 61.468 -0.765 RESID 135 (T): CB 70.624 70.624 70.319 0.305 RESID 135 (T): H 7.292 7.292 7.386 -0.094 RESID 136 (S): N 117.260 117.260 121.419 -4.159 RESID 136 (S): C 173.478 173.478 174.586 -1.108 RESID 136 (S): CA 57.537 57.537 61.275 -3.738 RESID 136 (S): CB 64.593 64.593 63.878 0.715 RESID 136 (S): H 8.544 8.544 9.009 -0.465 RESID 137 (R): N 124.804 124.804 117.936 6.868 RESID 137 (R): C 175.000 175.000 175.005 -0.005 RESID 137 (R): CA 56.922 56.922 56.204 0.718 RESID 137 (R): CB 30.733 30.733 30.936 -0.203 RESID 137 (R): H 9.231 9.231 7.655 1.576 RESID 138 (S): N 126.225 126.225 122.340 3.885 RESID 138 (S): C 175.871 175.871 175.077 0.794 RESID 138 (S): CA 61.891 61.891 60.987 0.903 RESID 138 (S): CB 62.730 62.730 62.505 0.224 RESID 138 (S): H 7.891 7.891 9.296 -1.405 RESID 140 (T): N 114.799 114.799 115.649 -0.850 RESID 140 (T): C 173.756 173.756 172.608 1.148 RESID 140 (T): CA 62.895 62.895 60.980 1.915 RESID 140 (T): CB 69.332 69.332 70.755 -1.423 RESID 140 (T): H 8.168 8.168 7.853 0.315 RESID 141 (D): N 121.772 121.772 118.174 3.598 RESID 141 (D): C 174.795 174.795 175.027 -0.232 RESID 141 (D): CA 54.001 54.001 55.296 -1.295 RESID 141 (D): CB 40.914 40.914 41.317 -0.403 RESID 141 (D): H 8.049 8.049 8.369 -0.320 RESID 142 (K): N 121.585 121.585 115.589 5.996 RESID 142 (K): C 176.274 176.274 177.225 -0.951 RESID 142 (K): CA 57.106 57.106 56.714 0.392 RESID 142 (K): CB 31.369 31.369 33.527 -2.158 RESID 142 (K): H 8.376 8.376 8.164 0.212 RESID 143 (L): N 119.604 119.604 122.236 -2.632 RESID 143 (L): C 176.798 176.798 177.625 -0.827 RESID 143 (L): CA 55.261 55.261 57.633 -2.372 RESID 143 (L): CB 41.487 41.487 41.061 0.426 RESID 143 (L): H 8.262 8.262 8.310 -0.048 RESID 144 (A): N 123.881 123.881 116.552 7.329 RESID 144 (A): C 176.410 176.410 176.240 0.170 RESID 144 (A): CA 51.335 51.335 50.462 0.873 RESID 144 (A): CB 20.924 20.924 21.305 -0.381 RESID 144 (A): H 7.614 7.614 7.564 0.050 RESID 145 (F): N 120.083 120.083 118.535 1.548 RESID 145 (F): C 176.948 176.948 175.505 1.443 RESID 145 (F): CA 55.872 55.872 56.772 -0.900 RESID 145 (F): CB 42.468 42.468 41.177 1.291 RESID 145 (F): H 8.647 8.647 8.798 -0.151 RESID 146 (D): N 119.893 119.893 120.393 -0.500 RESID 146 (D): C 175.519 175.519 174.719 0.800 RESID 146 (D): CA 54.679 54.679 54.396 0.283 RESID 146 (D): CB 42.169 42.169 42.873 -0.704 RESID 146 (D): H 8.692 8.692 8.872 -0.180 RESID 147 (V): N 118.800 118.800 122.001 -3.201 RESID 147 (V): C 174.053 174.053 175.620 -1.567 RESID 147 (V): CA 60.671 60.671 60.969 -0.298 RESID 147 (V): CB 35.326 35.326 32.236 3.090 RESID 147 (V): H 8.224 8.224 8.650 -0.426 RESID 148 (G): N 113.226 113.226 115.078 -1.852 RESID 148 (G): C 175.141 175.141 172.145 2.996 RESID 148 (G): CA 45.384 45.384 43.730 1.654 RESID 148 (G): H 8.594 8.594 8.887 -0.293 RESID 149 (L): N 120.880 120.880 119.338 1.542 RESID 149 (L): C 170.973 170.973 175.206 -4.233 RESID 149 (L): CA 53.299 53.299 53.650 -0.351 RESID 149 (L): CB 43.938 43.938 45.440 -1.502 RESID 149 (L): H 8.303 8.303 8.127 0.176 RESID 150 (Q): N 118.978 118.978 119.968 -0.990 RESID 150 (Q): C 177.133 177.133 175.863 1.270 RESID 150 (Q): CA 54.723 54.723 55.018 -0.295 RESID 150 (Q): CB 32.690 32.690 32.597 0.093 RESID 150 (Q): H 9.115 9.115 8.633 0.482 RESID 151 (E): N 121.344 121.344 123.628 -2.284 RESID 151 (E): C 175.333 175.333 176.049 -0.716 RESID 151 (E): CA 59.140 59.140 58.627 0.513 RESID 151 (E): CB 30.735 30.735 29.907 0.828 RESID 151 (E): H 9.142 9.142 8.739 0.403 RESID 152 (D): N 117.494 117.494 119.131 -1.637 RESID 152 (D): C 176.391 176.391 177.213 -0.822 RESID 152 (D): CA 54.139 54.139 54.461 -0.322 RESID 152 (D): CB 41.920 41.920 41.623 0.297 RESID 152 (D): H 8.023 8.023 8.193 -0.170 RESID 153 (T): N 111.969 111.969 109.639 2.330 RESID 153 (T): C 175.964 175.964 174.659 1.305 RESID 153 (T): CA 61.894 61.894 62.453 -0.559 RESID 153 (T): CB 68.903 68.903 69.371 -0.468 RESID 153 (T): H 7.985 7.985 8.269 -0.284 RESID 154 (T): N 113.978 113.978 114.208 -0.230 RESID 154 (T): C 175.000 175.000 174.976 0.024 RESID 154 (T): CA 62.359 62.359 63.012 -0.653 RESID 154 (T): CB 69.210 69.210 68.733 0.477 RESID 154 (T): H 7.790 7.790 7.737 0.053 RESID 155 (G): N 108.411 108.411 114.628 -6.217 RESID 155 (G): C 174.702 174.702 172.370 2.332 RESID 155 (G): CA 44.737 44.737 44.788 -0.051 RESID 155 (G): H 7.639 7.639 8.090 -0.451 RESID 156 (E): N 118.666 118.666 120.471 -1.805 RESID 156 (E): C 173.571 173.571 177.820 -4.249 RESID 156 (E): CA 59.352 59.352 57.011 2.341 RESID 156 (E): CB 31.248 31.248 30.579 0.669 RESID 156 (E): H 8.606 8.606 8.708 -0.102 RESID 157 (A): N 118.664 118.664 123.703 -5.039 RESID 157 (A): C 177.727 177.727 178.432 -0.705 RESID 157 (A): CA 55.063 55.063 54.749 0.314 RESID 157 (A): CB 18.856 18.856 18.171 0.685 RESID 157 (A): H 8.159 8.159 8.547 -0.388 RESID 158 (C): N 114.681 114.681 114.795 -0.114 RESID 158 (C): C 179.972 179.972 173.584 6.388 RESID 158 (C): CA 57.585 57.585 58.494 -0.909 RESID 158 (C): CB 27.977 27.977 27.121 0.856 RESID 158 (C): H 7.973 7.973 8.219 -0.246 RESID 165 (A): N 122.416 122.416 128.480 -6.064 RESID 165 (A): C 176.743 176.743 177.704 -0.961 RESID 165 (A): CA 52.390 52.390 53.802 -1.412 RESID 165 (A): CB 20.486 20.486 19.259 1.227 RESID 165 (A): H 8.190 8.190 8.629 -0.439 RESID 166 (S): N 111.681 111.681 113.804 -2.123 RESID 166 (S): C 176.876 176.876 174.197 2.679 RESID 166 (S): CA 56.863 56.863 57.532 -0.669 RESID 166 (S): CB 65.738 65.738 65.078 0.660 RESID 166 (S): H 7.690 7.690 7.643 0.047 RESID 167 (K): N 121.655 121.655 118.941 2.714 RESID 167 (K): C 175.241 175.241 177.177 -1.936 RESID 167 (K): CA 55.297 55.297 56.512 -1.215 RESID 167 (K): CB 31.364 31.364 32.459 -1.095 RESID 167 (K): H 8.230 8.230 8.484 -0.254 RESID 168 (Q): N 117.832 117.832 117.737 0.095 RESID 168 (Q): C 176.836 176.836 176.450 0.386 RESID 168 (Q): CA 57.366 57.366 56.831 0.535 RESID 168 (Q): CB 28.979 28.979 29.208 -0.229 RESID 168 (Q): H 8.134 8.134 7.598 0.536 RESID 169 (R): N 117.052 117.052 119.132 -2.080 RESID 169 (R): C 175.946 175.946 175.052 0.894 RESID 169 (R): CA 52.885 52.885 54.610 -1.725 RESID 169 (R): CB 32.795 32.795 30.902 1.893 RESID 169 (R): H 7.209 7.209 7.922 -0.713 RESID 170 (S): N 114.335 114.335 114.565 -0.230 RESID 170 (S): C 174.387 174.387 173.420 0.967 RESID 170 (S): CA 56.976 56.976 56.395 0.581 RESID 170 (S): CB 66.348 66.348 65.060 1.288 RESID 170 (S): H 8.279 8.279 8.398 -0.119 RESID 171 (E): N 121.428 121.428 122.861 -1.433 RESID 171 (E): C 173.293 173.293 176.836 -3.543 RESID 171 (E): CA 58.658 58.658 57.390 1.268 RESID 171 (E): CB 28.693 28.693 28.623 0.070 RESID 171 (E): H 8.540 8.540 8.641 -0.101 RESID 172 (G): N 113.162 113.162 114.627 -1.465 RESID 172 (G): C 177.504 177.504 174.369 3.135 RESID 172 (G): CA 45.452 45.452 44.883 0.570 RESID 172 (G): H 8.676 8.676 8.995 -0.319 RESID 173 (E): N 119.545 119.545 121.194 -1.649 RESID 173 (E): C 173.311 173.311 176.023 -2.712 RESID 173 (E): CA 55.689 55.689 56.075 -0.386 RESID 173 (E): CB 31.204 31.204 31.007 0.197 RESID 173 (E): H 7.805 7.805 7.907 -0.102 RESID 174 (K): N 120.834 120.834 121.848 -1.014 RESID 174 (K): C 175.352 175.352 176.675 -1.323 RESID 174 (K): CA 57.207 57.207 56.741 0.466 RESID 174 (K): CB 34.185 34.185 32.694 1.491 RESID 174 (K): H 8.215 8.215 8.474 -0.259 RESID 175 (V): N 122.529 122.529 125.147 -2.618 RESID 175 (V): C 176.595 176.595 175.786 0.809 RESID 175 (V): CA 63.046 63.046 61.684 1.362 RESID 175 (V): CB 31.265 31.265 31.168 0.097 RESID 175 (V): H 7.914 7.914 8.646 -0.732 RESID 176 (R): N 127.622 127.622 127.539 0.083 RESID 176 (R): C 175.742 175.742 176.695 -0.953 RESID 176 (R): CA 55.767 55.767 53.242 2.526 RESID 176 (R): CB 30.480 30.480 31.330 -0.850 RESID 176 (R): H 7.570 7.570 8.439 -0.869 RESID 177 (V): N 122.521 122.521 121.672 0.849 RESID 177 (V): C 177.523 177.523 177.545 -0.022 RESID 177 (V): CA 65.322 65.322 64.235 1.087 RESID 177 (V): CB 31.431 31.431 31.140 0.291 RESID 177 (V): H 8.276 8.276 7.744 0.532 RESID 179 (D): N 122.577 122.577 123.293 -0.716 RESID 179 (D): C 174.554 174.554 175.728 -1.174 RESID 179 (D): CA 54.687 54.687 54.606 0.081 RESID 179 (D): CB 40.417 40.417 41.278 -0.861 RESID 179 (D): H 7.848 7.848 7.906 -0.058 RESID 180 (D): N 121.916 121.916 124.175 -2.259 RESID 180 (D): C 174.610 174.610 175.882 -1.272 RESID 180 (D): CA 54.379 54.379 54.788 -0.409 RESID 180 (D): CB 42.178 42.178 40.770 1.408 RESID 180 (D): H 8.521 8.521 8.549 -0.028 RESID 181 (L): N 121.499 121.499 123.716 -2.217 RESID 181 (L): C 175.166 175.166 176.771 -1.605 RESID 181 (L): CA 54.379 54.379 53.717 0.662 RESID 181 (L): CB 45.395 45.395 44.420 0.975 RESID 181 (L): H 9.782 9.782 9.085 0.697 RESID 185 (S): N 122.939 122.939 122.640 0.299 RESID 185 (S): C 175.871 175.871 175.733 0.138 RESID 185 (S): CA 57.514 57.514 57.789 -0.275 RESID 185 (S): CB 62.772 62.772 63.282 -0.510 RESID 185 (S): H 9.183 9.183 8.995 0.188 RESID 186 (V): N 131.799 131.799 126.859 4.940 RESID 186 (V): C 177.226 177.226 177.302 -0.076 RESID 186 (V): CA 65.883 65.883 66.015 -0.132 RESID 186 (V): CB 31.190 31.190 31.562 -0.372 RESID 186 (V): H 8.285 8.285 8.444 -0.159 RESID 187 (S): N 110.228 110.228 115.004 -4.776 RESID 187 (S): C 177.077 177.077 175.400 1.677 RESID 187 (S): CA 60.200 60.200 60.473 -0.273 RESID 187 (S): CB 62.264 62.264 63.265 -1.001 RESID 187 (S): H 7.000 7.000 8.008 -1.008 RESID 188 (S): N 115.022 115.022 114.671 0.351 RESID 188 (S): C 176.632 176.632 172.640 3.992 RESID 188 (S): CA 58.889 58.889 58.237 0.652 RESID 188 (S): CB 66.818 66.818 64.258 2.559 RESID 188 (S): H 7.886 7.886 7.404 0.482 RESID 189 (E): N 118.477 118.477 118.053 0.424 RESID 189 (E): C 175.000 175.000 174.911 0.089 RESID 189 (E): CA 58.562 58.562 58.021 0.541 RESID 189 (E): CB 27.420 27.420 27.123 0.297 RESID 189 (E): H 7.929 7.929 8.379 -0.450 RESID 190 (R): N 116.828 116.828 117.578 -0.750 RESID 190 (R): C 173.868 173.868 175.939 -2.071 RESID 190 (R): CA 54.238 54.238 54.495 -0.257 RESID 190 (R): CB 32.141 32.141 32.943 -0.802 RESID 190 (R): H 6.723 6.723 8.091 -1.368 RESID 191 (Y): N 118.733 118.733 121.497 -2.764 RESID 191 (Y): C 174.368 174.368 177.363 -2.995 RESID 191 (Y): CA 57.405 57.405 58.730 -1.325 RESID 191 (Y): CB 39.444 39.444 39.433 0.011 RESID 191 (Y): H 8.912 8.912 8.994 -0.082 RESID 192 (L): N 123.460 123.460 124.532 -1.072 RESID 192 (L): C 176.753 176.753 176.109 0.644 RESID 192 (L): CA 57.061 57.061 54.243 2.817 RESID 192 (L): CB 41.351 41.351 40.587 0.764 RESID 192 (L): H 8.836 8.836 8.878 -0.042 RESID 193 (H): N 134.195 134.195 125.282 8.913 RESID 193 (H): C 178.766 178.766 174.402 4.364 RESID 193 (H): CA 56.349 56.349 56.069 0.280 RESID 193 (H): CB 31.613 31.613 31.802 -0.189 RESID 193 (H): H 10.227 10.227 8.931 1.296 RESID 194 (L): N 128.500 128.500 127.357 1.143 RESID 194 (L): C 170.268 170.268 175.431 -5.163 RESID 194 (L): CA 54.139 54.139 53.633 0.506 RESID 194 (L): CB 44.036 44.036 43.671 0.365 RESID 194 (L): H 7.784 7.784 7.752 0.032 RESID 195 (S): N 122.195 122.195 122.606 -0.411 RESID 195 (S): C 174.740 174.740 173.402 1.338 RESID 195 (S): CA 56.814 56.814 56.851 -0.037 RESID 195 (S): CB 66.260 66.260 66.080 0.180 RESID 195 (S): H 9.042 9.042 9.001 0.041 RESID 196 (Y): N 124.809 124.809 126.457 -1.648 RESID 196 (Y): C 172.439 172.439 175.305 -2.866 RESID 196 (Y): CA 57.019 57.019 56.999 0.020 RESID 196 (Y): CB 39.817 39.817 38.669 1.149 RESID 196 (Y): H 8.657 8.657 8.921 -0.264 RESID 197 (G): N 114.111 114.111 114.292 -0.181 RESID 197 (G): C 176.113 176.113 173.990 2.123 RESID 197 (G): CA 45.492 45.492 44.288 1.204 RESID 197 (G): H 8.030 8.030 8.261 -0.231 RESID 200 (S): N 113.158 113.158 115.519 -2.361 RESID 200 (S): C 172.661 172.661 172.087 0.574 RESID 200 (S): CA 56.890 56.890 56.200 0.690 RESID 200 (S): CB 65.522 65.522 65.029 0.493 RESID 200 (S): H 6.893 6.893 7.057 -0.164 RESID 201 (W): N 122.521 122.521 119.638 2.883 RESID 201 (W): C 171.813 171.813 175.988 -4.175 RESID 201 (W): CA 56.990 56.990 56.078 0.912 RESID 201 (W): CB 31.501 31.501 32.133 -0.632 RESID 201 (W): H 8.243 8.243 8.149 0.094 RESID 202 (H): N 121.171 121.171 118.504 2.667 RESID 202 (H): C 173.805 173.805 173.644 0.161 RESID 202 (H): CA 55.169 55.169 54.875 0.294 RESID 202 (H): CB 32.254 32.254 34.103 -1.849 RESID 202 (H): H 9.383 9.383 9.370 0.013 RESID 203 (V): N 119.943 119.943 121.465 -1.522 RESID 203 (V): C 172.439 172.439 174.464 -2.025 RESID 203 (V): CA 58.683 58.683 59.660 -0.977 RESID 203 (V): CB 33.957 33.957 34.596 -0.639 RESID 203 (V): H 8.649 8.649 8.845 -0.196 RESID 204 (D): N 127.907 127.907 126.069 1.838 RESID 204 (D): C 173.162 173.162 173.782 -0.620 RESID 204 (D): CA 53.545 53.545 52.897 0.648 RESID 204 (D): CB 42.169 42.169 44.241 -2.072 RESID 204 (D): H 9.822 9.822 9.068 0.754 RESID 205 (A): N 121.047 121.047 121.155 -0.108 RESID 205 (A): C 172.754 172.754 176.169 -3.415 RESID 205 (A): CA 50.147 50.147 50.609 -0.462 RESID 205 (A): CB 19.642 19.642 19.478 0.164 RESID 205 (A): H 9.176 9.176 8.435 0.741 RESID 206 (A): N 127.318 127.318 126.327 0.991 RESID 206 (A): C 176.465 176.465 175.892 0.573 RESID 206 (A): CA 50.609 50.609 50.257 0.352 RESID 206 (A): CB 23.819 23.819 21.930 1.889 RESID 206 (A): H 9.088 9.088 8.057 1.031 RESID 207 (F): N 117.878 117.878 117.172 0.706 RESID 207 (F): C 176.576 176.576 175.759 0.817 RESID 207 (F): CA 59.714 59.714 58.711 1.003 RESID 207 (F): CB 38.239 38.239 38.550 -0.311 RESID 207 (F): H 8.953 8.953 8.377 0.576 RESID 208 (Q): N 117.531 117.531 117.091 0.440 RESID 208 (Q): C 175.166 175.166 175.298 -0.132 RESID 208 (Q): CA 55.096 55.096 53.994 1.102 RESID 208 (Q): CB 30.437 30.437 30.874 -0.437 RESID 208 (Q): H 6.613 6.613 7.715 -1.102 RESID 209 (Q): N 117.318 117.318 122.602 -5.284 RESID 209 (Q): C 173.162 173.162 175.830 -2.668 RESID 209 (Q): CA 56.217 56.217 56.754 -0.537 RESID 209 (Q): CB 29.912 29.912 29.429 0.483 RESID 209 (Q): H 8.108 8.108 8.363 -0.255 RESID 210 (T): N 116.616 116.616 113.751 2.865 RESID 210 (T): C 176.150 176.150 172.677 3.473 RESID 210 (T): CA 62.848 62.848 61.514 1.334 RESID 210 (T): CB 73.244 73.244 70.226 3.018 RESID 210 (T): H 6.641 6.641 8.219 -1.578 RESID 211 (L): N 126.776 126.776 127.213 -0.437 RESID 211 (L): C 171.418 171.418 175.758 -4.340 RESID 211 (L): CA 55.012 55.012 54.733 0.279 RESID 211 (L): CB 41.627 41.627 42.338 -0.711 RESID 211 (L): H 8.418 8.418 8.415 0.003 RESID 212 (W): N 124.678 124.678 124.336 0.342 RESID 212 (W): C 175.742 175.742 175.748 -0.006 RESID 212 (W): CA 56.052 56.052 55.697 0.355 RESID 212 (W): CB 31.169 31.169 33.013 -1.844 RESID 212 (W): H 9.462 9.462 9.200 0.262 RESID 213 (S): N 118.197 118.197 116.350 1.847 RESID 213 (S): C 175.575 175.575 174.089 1.486 RESID 213 (S): CA 57.141 57.141 55.900 1.241 RESID 213 (S): CB 64.800 64.800 63.226 1.574 RESID 213 (S): H 9.642 9.642 9.434 0.208 RESID 214 (V): N 125.581 125.581 130.365 -4.784 RESID 214 (V): C 174.183 174.183 174.671 -0.488 RESID 214 (V): CA 61.398 61.398 61.917 -0.519 RESID 214 (V): CB 32.502 32.502 31.656 0.846 RESID 214 (V): H 8.433 8.433 8.683 -0.250 RESID 215 (A): N 130.074 130.074 131.332 -1.258 RESID 215 (A): C 174.647 174.647 174.322 0.325 RESID 215 (A): CA 49.058 49.058 48.467 0.591 RESID 215 (A): CB 20.299 20.299 20.290 0.010 RESID 215 (A): H 8.572 8.572 8.405 0.167 N HA C CA CB H RESID 14 (L): -1.299 ----- -0.366 0.190 1.764 -0.758 RESID 15 (R): -1.182 ----- -1.546 1.215 1.764 0.437 RESID 16 (T): -2.790 ----- 0.608 0.036 -0.373 0.249 RESID 17 (D): -5.630 ----- 0.839 1.618 -0.466 0.465 RESID 18 (D): -0.176 ----- 0.174 1.088 -0.208 0.480 RESID 19 (E): -1.624 ----- -1.271 -1.469 0.194 -0.297 RESID 20 (V): -3.249 ----- 3.118 -0.130 0.461 0.646 RESID 21 (V): -0.382 ----- -0.428 0.536 -0.693 -0.294 RESID 22 (L): -0.165 ----- -1.328 1.322 0.141 1.545 RESID 23 (Q): -2.361 ----- 0.430 -0.466 0.068 0.384 RESID 24 (C): -0.225 ----- 0.758 -0.212 -0.311 -0.164 RESID 25 (T): -3.903 ----- -1.384 -1.300 1.347 -0.131 RESID 26 (A): -1.761 ----- -2.519 0.686 1.485 -0.036 RESID 27 (T): -1.840 ----- -0.643 0.694 -1.060 -0.145 RESID 28 (I): 1.305 ----- -0.700 -1.210 -0.685 -0.169 RESID 29 (H): 1.692 ----- 1.059 0.104 -0.246 0.669 RESID 31 (E): 1.647 ----- 1.160 0.126 -0.942 0.341 RESID 32 (Q): -2.624 ----- 0.462 0.118 -1.460 -0.092 RESID 33 (Q): 3.016 ----- 2.160 -0.082 -0.670 -0.054 RESID 34 (K): 3.943 ----- -1.034 0.568 -2.871 0.031 RESID 35 (L): 3.422 ----- -0.037 0.342 -1.119 0.351 RESID 36 (C): -3.316 ----- 1.220 -0.145 0.972 0.180 RESID 37 (L): -1.406 ----- -0.814 0.908 0.744 -0.162 RESID 38 (A): -1.119 ----- -0.655 0.926 2.374 0.386 RESID 39 (A): -3.059 ----- -0.025 -0.171 -0.560 -0.964 RESID 40 (E): 0.892 ----- -0.086 1.223 -0.377 -0.141 RESID 41 (G): 0.458 ----- 2.971 0.109 ----- -0.493 RESID 43 (G): -0.751 ----- 1.598 -0.045 ----- -0.349 RESID 44 (N): -5.066 ----- -1.466 1.604 0.206 -0.653 RESID 45 (R): 2.390 ----- -0.057 -1.088 3.841 0.319 RESID 46 (L): 5.734 ----- -0.785 0.774 -0.296 1.105 RESID 47 (C): -1.856 ----- 1.696 -4.804 3.795 0.461 RESID 48 (F): -4.370 ----- -2.660 1.683 3.080 0.108 RESID 49 (L): 3.128 ----- 0.072 -0.506 -2.477 0.274 RESID 50 (E): 0.879 ----- 2.513 2.308 -3.329 0.289 RESID 51 (S): -1.382 ----- 1.721 0.338 -0.373 -0.362 RESID 52 (T): -2.865 ----- -0.521 1.406 -0.757 -0.050 RESID 65 (C): -2.025 ----- 2.718 1.363 3.005 -0.161 RESID 66 (T): -6.298 ----- 6.829 -0.909 0.717 -0.360 RESID 67 (F): 0.047 ----- 0.169 -0.406 -0.950 0.279 RESID 68 (V): 2.478 ----- -1.797 0.265 0.109 1.327 RESID 69 (L): -1.632 ----- -0.794 -1.478 0.278 -0.451 RESID 70 (E): 8.170 ----- -2.229 0.580 1.288 0.286 RESID 71 (Q): -6.775 ----- 1.071 -0.462 0.356 -0.301 RESID 72 (S): -1.246 ----- 0.581 -0.069 0.883 -0.427 RESID 73 (L): 1.748 ----- -2.071 0.164 0.337 0.614 RESID 74 (S): 0.570 ----- 1.746 -0.296 0.189 0.107 RESID 75 (V): -1.350 ----- -2.831 0.148 -0.263 0.511 RESID 76 (R): -0.289 ----- 0.417 -0.254 -0.316 0.022 RESID 77 (A): 1.191 ----- -1.158 0.216 0.127 0.229 RESID 78 (L): 0.967 ----- 2.267 0.587 -0.791 0.024 RESID 79 (Q): -0.561 ----- -0.479 -0.064 -1.100 0.153 RESID 80 (E): -0.519 ----- 0.894 0.110 -0.314 0.076 RESID 81 (M): 2.188 ----- -0.345 0.408 -0.324 -0.113 RESID 82 (L): 0.866 ----- 0.538 0.585 -0.978 0.487 RESID 83 (A): -0.134 ----- -0.156 -0.392 -0.449 -0.232 RESID 84 (N): -0.042 ----- 1.968 -1.113 0.564 -0.271 RESID 85 (T): 2.766 ----- 0.679 -0.574 1.448 0.182 RESID 86 (V): 1.002 ----- -1.020 -0.934 0.310 0.441 RESID 87 (E): 4.788 ----- 0.987 2.446 -1.399 0.833 RESID 88 (K): -0.390 ----- 1.203 0.297 0.827 -0.148 RESID 89 (S): -5.381 ----- 3.017 0.664 -1.666 -0.069 RESID 90 (E): -3.627 ----- -1.821 -0.627 0.404 -0.465 RESID 91 (G): -0.395 ----- 3.529 0.614 ----- 0.009 RESID 92 (Q): 0.420 ----- -1.586 -1.087 1.004 0.102 RESID 93 (V): 1.054 ----- 0.996 3.543 -2.371 0.482 RESID 94 (D): 2.739 ----- -0.454 -0.917 1.397 0.137 RESID 95 (V): 8.651 ----- 0.009 2.013 0.300 0.647 RESID 96 (E): -1.712 ----- -0.769 -0.011 -0.735 -0.378 RESID 97 (K): 2.368 ----- 0.779 0.522 0.098 -0.236 RESID 98 (W): 0.136 ----- 0.368 0.289 0.430 -0.129 RESID 99 (K): -0.307 ----- -1.500 0.247 0.102 -0.166 RESID 100 (F): -0.538 ----- 1.957 -0.276 -0.571 0.166 RESID 101 (M): 1.087 ----- -0.181 -0.474 -0.894 0.195 RESID 102 (M): 2.160 ----- 0.262 0.302 1.091 -0.533 RESID 103 (K): -0.100 ----- -0.823 -0.566 0.062 -0.113 RESID 104 (T): 0.571 ----- 2.444 -1.465 0.452 -0.193 RESID 105 (A): 0.041 ----- -3.586 -0.832 0.201 -0.073 RESID 106 (Q): 0.867 ----- 0.009 -0.976 0.301 -0.257 RESID 107 (G): 1.621 ----- 2.808 0.608 ----- -0.001 RESID 108 (G): 0.022 ----- 0.358 -0.458 ----- 0.413 RESID 109 (G): -1.070 ----- -0.392 -0.391 ----- -0.560 RESID 110 (H): -1.704 ----- -1.262 -0.152 -3.046 0.322 RESID 111 (R): 1.750 ----- -0.392 -0.216 -1.890 -0.193 RESID 112 (T): 1.790 ----- 1.714 0.333 -0.443 0.179 RESID 113 (L): 4.136 ----- -1.272 1.846 -0.958 -0.297 RESID 114 (L): -3.087 ----- -1.273 -0.889 -1.899 -1.704 RESID 115 (Y): -2.393 ----- -0.191 1.755 0.151 0.092 RESID 116 (G): 2.316 ----- 4.212 -0.007 ----- 0.554 RESID 117 (H): 0.720 ----- 1.658 0.615 1.882 0.234 RESID 118 (A): -6.003 ----- -2.353 -1.076 2.067 0.576 RESID 120 (L): -4.738 ----- -1.408 3.348 -4.321 0.524 RESID 121 (L): -8.137 ----- -4.374 -0.875 0.708 0.002 RESID 122 (R): -1.312 ----- 1.025 0.452 1.085 0.313 RESID 123 (H): 3.893 ----- 0.190 -0.116 1.307 1.171 RESID 124 (S): 1.724 ----- 0.136 0.610 0.035 -0.006 RESID 125 (Y): -0.933 ----- 3.769 -0.164 0.302 1.161 RESID 126 (S): -3.035 ----- 0.319 -0.418 1.030 -1.164 RESID 127 (G): 2.595 ----- 2.158 0.812 ----- -0.327 RESID 128 (M): -0.451 ----- -2.128 -0.882 1.426 0.120 RESID 129 (Y): 2.294 ----- -2.914 1.471 -0.435 0.497 RESID 130 (L): -1.610 ----- 0.278 0.065 0.527 -0.682 RESID 131 (C): -0.744 ----- 4.428 0.334 1.714 0.012 RESID 132 (C): -2.696 ----- -1.965 1.110 0.489 -0.131 RESID 133 (L): 1.911 ----- -3.371 0.109 -1.661 0.495 RESID 134 (S): -2.125 ----- 1.207 -0.982 1.118 -0.186 RESID 135 (T): -1.285 ----- 0.103 -0.765 0.305 -0.094 RESID 136 (S): -4.159 ----- -1.108 -3.738 0.715 -0.465 RESID 137 (R): 6.868 ----- -0.005 0.718 -0.203 1.576 RESID 138 (S): 3.885 ----- 0.794 0.903 0.224 -1.405 RESID 140 (T): -0.850 ----- 1.148 1.915 -1.423 0.315 RESID 141 (D): 3.598 ----- -0.232 -1.295 -0.403 -0.320 RESID 142 (K): 5.996 ----- -0.951 0.392 -2.158 0.212 RESID 143 (L): -2.632 ----- -0.827 -2.372 0.426 -0.048 RESID 144 (A): 7.329 ----- 0.170 0.873 -0.381 0.050 RESID 145 (F): 1.548 ----- 1.443 -0.900 1.291 -0.151 RESID 146 (D): -0.500 ----- 0.800 0.283 -0.704 -0.180 RESID 147 (V): -3.201 ----- -1.567 -0.298 3.090 -0.426 RESID 148 (G): -1.852 ----- 2.996 1.654 ----- -0.293 RESID 149 (L): 1.542 ----- -4.233 -0.351 -1.502 0.176 RESID 150 (Q): -0.990 ----- 1.270 -0.295 0.093 0.482 RESID 151 (E): -2.284 ----- -0.716 0.513 0.828 0.403 RESID 152 (D): -1.637 ----- -0.822 -0.322 0.297 -0.170 RESID 153 (T): 2.330 ----- 1.305 -0.559 -0.468 -0.284 RESID 154 (T): -0.230 ----- 0.024 -0.653 0.477 0.053 RESID 155 (G): -6.217 ----- 2.332 -0.051 ----- -0.451 RESID 156 (E): -1.805 ----- -4.249 2.341 0.669 -0.102 RESID 157 (A): -5.039 ----- -0.705 0.314 0.685 -0.388 RESID 158 (C): -0.114 ----- 6.388 -0.909 0.856 -0.246 RESID 165 (A): -6.064 ----- -0.961 -1.412 1.227 -0.439 RESID 166 (S): -2.123 ----- 2.679 -0.669 0.660 0.047 RESID 167 (K): 2.714 ----- -1.936 -1.215 -1.095 -0.254 RESID 168 (Q): 0.095 ----- 0.386 0.535 -0.229 0.536 RESID 169 (R): -2.080 ----- 0.894 -1.725 1.893 -0.713 RESID 170 (S): -0.230 ----- 0.967 0.581 1.288 -0.119 RESID 171 (E): -1.433 ----- -3.543 1.268 0.070 -0.101 RESID 172 (G): -1.465 ----- 3.135 0.570 ----- -0.319 RESID 173 (E): -1.649 ----- -2.712 -0.386 0.197 -0.102 RESID 174 (K): -1.014 ----- -1.323 0.466 1.491 -0.259 RESID 175 (V): -2.618 ----- 0.809 1.362 0.097 -0.732 RESID 176 (R): 0.083 ----- -0.953 2.526 -0.850 -0.869 RESID 177 (V): 0.849 ----- -0.022 1.087 0.291 0.532 RESID 179 (D): -0.716 ----- -1.174 0.081 -0.861 -0.058 RESID 180 (D): -2.259 ----- -1.272 -0.409 1.408 -0.028 RESID 181 (L): -2.217 ----- -1.605 0.662 0.975 0.697 RESID 185 (S): 0.299 ----- 0.138 -0.275 -0.510 0.188 RESID 186 (V): 4.940 ----- -0.076 -0.132 -0.372 -0.159 RESID 187 (S): -4.776 ----- 1.677 -0.273 -1.001 -1.008 RESID 188 (S): 0.351 ----- 3.992 0.652 2.559 0.482 RESID 189 (E): 0.424 ----- 0.089 0.541 0.297 -0.450 RESID 190 (R): -0.750 ----- -2.071 -0.257 -0.802 -1.368 RESID 191 (Y): -2.764 ----- -2.995 -1.325 0.011 -0.082 RESID 192 (L): -1.072 ----- 0.644 2.817 0.764 -0.042 RESID 193 (H): 8.913 ----- 4.364 0.280 -0.189 1.296 RESID 194 (L): 1.143 ----- -5.163 0.506 0.365 0.032 RESID 195 (S): -0.411 ----- 1.338 -0.037 0.180 0.041 RESID 196 (Y): -1.648 ----- -2.866 0.020 1.149 -0.264 RESID 197 (G): -0.181 ----- 2.123 1.204 ----- -0.231 RESID 200 (S): -2.361 ----- 0.574 0.690 0.493 -0.164 RESID 201 (W): 2.883 ----- -4.175 0.912 -0.632 0.094 RESID 202 (H): 2.667 ----- 0.161 0.294 -1.849 0.013 RESID 203 (V): -1.522 ----- -2.025 -0.977 -0.639 -0.196 RESID 204 (D): 1.838 ----- -0.620 0.648 -2.072 0.754 RESID 205 (A): -0.108 ----- -3.415 -0.462 0.164 0.741 RESID 206 (A): 0.991 ----- 0.573 0.352 1.889 1.031 RESID 207 (F): 0.706 ----- 0.817 1.003 -0.311 0.576 RESID 208 (Q): 0.440 ----- -0.132 1.102 -0.437 -1.102 RESID 209 (Q): -5.284 ----- -2.668 -0.537 0.483 -0.255 RESID 210 (T): 2.865 ----- 3.473 1.334 3.018 -1.578 RESID 211 (L): -0.437 ----- -4.340 0.279 -0.711 0.003 RESID 212 (W): 0.342 ----- -0.006 0.355 -1.844 0.262 RESID 213 (S): 1.847 ----- 1.486 1.241 1.574 0.208 RESID 214 (V): -4.784 ----- -0.488 -0.519 0.846 -0.250 RESID 215 (A): -1.258 ----- 0.325 0.591 0.010 0.167 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 175 Average Difference: 0.244 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.976 ppm Count: 175 Average Difference: -0.019 +/- 1.982 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 175 Average Difference: -0.158 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 163 Average Difference: -0.100 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 175 Average Difference: -0.011 +/- 0.516 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.169 0.832 RESID 13 (F): C 174.608 174.608 175.885 -1.277 RESID 13 (F): CA 56.445 56.445 55.782 0.663 RESID 13 (F): CB 41.650 41.650 42.140 -0.490 RESID 13 (F): H 8.209 8.209 8.164 0.045 RESID 14 (L): N 122.475 122.475 123.649 -1.174 RESID 14 (L): C 175.630 175.630 176.014 -0.384 RESID 14 (L): CA 55.024 55.024 54.820 0.204 RESID 14 (L): CB 43.987 43.987 42.069 1.918 RESID 14 (L): H 8.264 8.264 8.959 -0.695 RESID 15 (R): N 121.510 121.510 122.251 -0.741 RESID 15 (R): C 175.630 175.630 177.214 -1.584 RESID 15 (R): CA 54.007 54.007 52.534 1.473 RESID 15 (R): CB 34.536 34.536 32.577 1.959 RESID 15 (R): H 8.653 8.653 8.201 0.452 RESID 16 (T): N 110.840 110.840 113.057 -2.217 RESID 16 (T): C 175.946 175.946 175.506 0.440 RESID 16 (T): CA 62.950 62.950 62.564 0.386 RESID 16 (T): CB 69.276 69.276 69.528 -0.252 RESID 16 (T): H 8.815 8.815 8.499 0.316 RESID 17 (D): N 114.036 114.036 118.236 -4.200 RESID 17 (D): C 175.686 175.686 175.394 0.292 RESID 17 (D): CA 57.735 57.735 55.987 1.748 RESID 17 (D): CB 39.928 39.928 40.136 -0.208 RESID 17 (D): H 9.241 9.241 8.913 0.328 RESID 18 (D): N 122.062 122.062 121.083 0.979 RESID 18 (D): C 175.946 175.946 176.336 -0.390 RESID 18 (D): CA 56.214 56.214 54.993 1.220 RESID 18 (D): CB 40.985 40.985 41.534 -0.549 RESID 18 (D): H 8.035 8.035 7.598 0.437 RESID 19 (E): N 122.006 122.006 123.545 -1.539 RESID 19 (E): C 175.055 175.055 176.274 -1.219 RESID 19 (E): CA 55.262 55.262 56.587 -1.325 RESID 19 (E): CB 30.712 30.712 30.454 0.258 RESID 19 (E): H 8.274 8.274 8.584 -0.310 RESID 20 (V): N 118.214 118.214 121.817 -3.603 RESID 20 (V): C 176.855 176.855 173.761 3.094 RESID 20 (V): CA 59.054 59.054 59.052 0.002 RESID 20 (V): CB 36.780 36.780 36.308 0.472 RESID 20 (V): H 9.779 9.779 9.107 0.672 RESID 21 (V): N 115.443 115.443 115.048 0.395 RESID 21 (V): C 173.830 173.830 174.215 -0.385 RESID 21 (V): CA 60.308 60.308 60.071 0.237 RESID 21 (V): CB 34.625 34.625 35.316 -0.692 RESID 21 (V): H 8.167 8.167 8.475 -0.308 RESID 22 (L): N 128.072 128.072 127.777 0.295 RESID 22 (L): C 174.858 174.858 176.099 -1.241 RESID 22 (L): CA 55.656 55.656 54.276 1.380 RESID 22 (L): CB 42.545 42.545 42.077 0.468 RESID 22 (L): H 10.103 10.103 8.888 1.215 RESID 23 (Q): N 120.609 120.609 123.152 -2.543 RESID 23 (Q): C 175.500 175.500 175.240 0.260 RESID 23 (Q): CA 53.710 53.710 54.164 -0.454 RESID 23 (Q): CB 33.697 33.697 33.472 0.225 RESID 23 (Q): H 9.119 9.119 8.742 0.377 RESID 24 (C): N 118.659 118.659 117.637 1.022 RESID 24 (C): C 174.443 174.443 173.654 0.789 RESID 24 (C): CA 55.261 55.261 56.016 -0.755 RESID 24 (C): CB 30.302 30.302 30.622 -0.320 RESID 24 (C): H 8.993 8.993 9.144 -0.151 RESID 25 (T): N 116.266 116.266 119.737 -3.471 RESID 25 (T): C 172.457 172.457 173.708 -1.251 RESID 25 (T): CA 61.858 61.858 62.746 -0.888 RESID 25 (T): CB 70.271 70.271 69.261 1.010 RESID 25 (T): H 8.480 8.480 8.603 -0.123 RESID 26 (A): N 129.739 129.739 130.931 -1.192 RESID 26 (A): C 172.717 172.717 175.119 -2.402 RESID 26 (A): CA 50.642 50.642 49.934 0.708 RESID 26 (A): CB 21.315 21.315 19.809 1.506 RESID 26 (A): H 8.590 8.590 8.716 -0.126 RESID 27 (T): N 116.574 116.574 118.862 -2.288 RESID 27 (T): C 173.181 173.181 173.711 -0.530 RESID 27 (T): CA 61.919 61.919 61.388 0.531 RESID 27 (T): CB 69.696 69.696 70.646 -0.950 RESID 27 (T): H 8.110 8.110 8.268 -0.158 RESID 28 (I): N 126.342 126.342 125.535 0.807 RESID 28 (I): C 173.793 173.793 174.542 -0.749 RESID 28 (I): CA 60.407 60.407 61.141 -0.734 RESID 28 (I): CB 39.536 39.536 40.659 -1.123 RESID 28 (I): H 8.483 8.483 8.902 -0.419 RESID 29 (H): N 126.364 126.364 124.060 2.304 RESID 29 (H): C 175.259 175.259 174.189 1.070 RESID 29 (H): CA 57.174 57.174 57.056 0.118 RESID 29 (H): CB 28.029 28.029 28.291 -0.262 RESID 29 (H): H 9.110 9.110 8.419 0.691 RESID 31 (E): N 120.962 120.962 118.732 2.230 RESID 31 (E): C 175.575 175.575 174.298 1.277 RESID 31 (E): CA 55.394 55.394 55.085 0.309 RESID 31 (E): CB 31.576 31.576 33.130 -1.554 RESID 31 (E): H 8.047 8.047 7.733 0.314 RESID 32 (Q): N 123.171 123.171 123.613 -0.442 RESID 32 (Q): C 175.185 175.185 174.417 0.768 RESID 32 (Q): CA 54.496 54.496 54.335 0.161 RESID 32 (Q): CB 30.054 30.054 31.738 -1.684 RESID 32 (Q): H 8.646 8.646 8.632 0.014 RESID 33 (Q): N 123.530 123.530 119.642 3.888 RESID 33 (Q): C 175.667 175.667 173.479 2.188 RESID 33 (Q): CA 54.616 54.616 54.783 -0.167 RESID 33 (Q): CB 31.748 31.748 32.583 -0.835 RESID 33 (Q): H 8.839 8.839 8.636 0.203 RESID 34 (K): N 124.601 124.601 121.171 3.430 RESID 34 (K): C 173.812 173.812 175.558 -1.746 RESID 34 (K): CA 55.755 55.755 55.182 0.573 RESID 34 (K): CB 32.712 32.712 35.133 -2.421 RESID 34 (K): H 8.589 8.589 8.575 0.014 RESID 35 (L): N 126.071 126.071 124.027 2.044 RESID 35 (L): C 175.445 175.445 175.340 0.105 RESID 35 (L): CA 53.347 53.347 53.134 0.213 RESID 35 (L): CB 44.943 44.943 46.094 -1.151 RESID 35 (L): H 8.794 8.794 8.623 0.171 RESID 36 (C): N 118.373 118.373 121.538 -3.165 RESID 36 (C): C 176.057 176.057 174.369 1.688 RESID 36 (C): CA 57.174 57.174 56.624 0.550 RESID 36 (C): CB 30.306 30.306 29.874 0.432 RESID 36 (C): H 9.042 9.042 8.833 0.209 RESID 37 (L): N 129.256 129.256 128.831 0.425 RESID 37 (L): C 174.090 174.090 174.978 -0.888 RESID 37 (L): CA 56.349 56.349 55.456 0.892 RESID 37 (L): CB 42.689 42.689 42.381 0.308 RESID 37 (L): H 8.811 8.811 8.914 -0.103 RESID 38 (A): N 127.229 127.229 128.552 -1.323 RESID 38 (A): C 174.517 174.517 175.077 -0.560 RESID 38 (A): CA 50.609 50.609 49.386 1.223 RESID 38 (A): CB 24.141 24.141 22.363 1.778 RESID 38 (A): H 8.879 8.879 8.621 0.258 RESID 39 (A): N 117.076 117.076 120.079 -3.003 RESID 39 (A): C 174.665 174.665 174.703 -0.038 RESID 39 (A): CA 51.500 51.500 51.642 -0.142 RESID 39 (A): CB 20.996 20.996 21.478 -0.482 RESID 39 (A): H 6.837 6.837 7.652 -0.815 RESID 40 (E): N 119.966 119.966 119.010 0.956 RESID 40 (E): C 176.205 176.205 176.389 -0.184 RESID 40 (E): CA 55.950 55.950 54.683 1.267 RESID 40 (E): CB 31.836 31.836 31.920 -0.084 RESID 40 (E): H 8.413 8.413 8.572 -0.159 RESID 41 (G): N 108.646 108.646 110.032 -1.386 RESID 41 (G): C 176.892 176.892 174.308 2.584 RESID 41 (G): CA 45.628 45.628 45.891 -0.263 RESID 41 (G): H 8.463 8.463 8.985 -0.522 RESID 43 (G): N 109.557 109.557 110.087 -0.530 RESID 43 (G): C 176.465 176.465 174.021 2.444 RESID 43 (G): CA 45.397 45.397 45.782 -0.385 RESID 43 (G): H 8.510 8.510 8.860 -0.350 RESID 44 (N): N 116.850 116.850 121.248 -4.398 RESID 44 (N): C 173.830 173.830 175.425 -1.595 RESID 44 (N): CA 54.184 54.184 52.833 1.351 RESID 44 (N): CB 38.252 38.252 37.713 0.539 RESID 44 (N): H 8.028 8.028 8.570 -0.542 RESID 45 (R): N 118.226 118.226 114.409 3.817 RESID 45 (R): C 174.072 174.072 174.646 -0.574 RESID 45 (R): CA 56.077 56.077 57.278 -1.201 RESID 45 (R): CB 31.231 31.231 27.086 4.145 RESID 45 (R): H 7.759 7.759 7.460 0.299 RESID 46 (L): N 124.643 124.643 118.790 5.853 RESID 46 (L): C 176.447 176.447 176.955 -0.508 RESID 46 (L): CA 54.667 54.667 54.610 0.057 RESID 46 (L): CB 42.605 42.605 42.764 -0.159 RESID 46 (L): H 8.695 8.695 7.928 0.767 RESID 47 (C): N 119.241 119.241 120.646 -1.405 RESID 47 (C): C 176.651 176.651 174.773 1.878 RESID 47 (C): CA 55.885 55.885 61.208 -5.323 RESID 47 (C): CB 31.112 31.112 28.435 2.677 RESID 47 (C): H 9.007 9.007 8.499 0.508 RESID 48 (F): N 114.081 114.081 118.082 -4.001 RESID 48 (F): C 170.342 170.342 173.050 -2.708 RESID 48 (F): CA 57.405 57.405 55.868 1.537 RESID 48 (F): CB 43.263 43.263 40.141 3.122 RESID 48 (F): H 8.647 8.647 8.469 0.178 RESID 49 (L): N 122.287 122.287 119.183 3.104 RESID 49 (L): C 176.236 176.236 176.169 0.067 RESID 49 (L): CA 53.285 53.285 53.804 -0.519 RESID 49 (L): CB 42.907 42.907 45.635 -2.728 RESID 49 (L): H 9.108 9.108 8.822 0.286 RESID 50 (E): N 123.206 123.206 122.094 1.112 RESID 50 (E): C 177.671 177.671 175.106 2.565 RESID 50 (E): CA 57.084 57.084 54.553 2.531 RESID 50 (E): CB 30.123 30.123 33.429 -3.306 RESID 50 (E): H 8.834 8.834 8.648 0.186 RESID 51 (S): N 118.500 118.500 120.089 -1.589 RESID 51 (S): C 176.706 176.706 174.896 1.810 RESID 51 (S): CA 58.560 58.560 57.721 0.840 RESID 51 (S): CB 63.979 63.979 63.962 0.017 RESID 51 (S): H 8.461 8.461 8.837 -0.376 RESID 52 (T): N 116.205 116.205 118.497 -2.292 RESID 52 (T): C 174.808 174.808 175.125 -0.317 RESID 52 (T): CA 61.891 61.891 60.486 1.405 RESID 52 (T): CB 70.076 70.076 71.141 -1.065 RESID 52 (T): H 8.199 8.199 8.152 0.047 RESID 65 (C): N 117.553 117.553 119.934 -2.381 RESID 65 (C): C 176.948 176.948 174.426 2.522 RESID 65 (C): CA 57.900 57.900 56.363 1.537 RESID 65 (C): CB 30.290 30.290 27.280 3.010 RESID 65 (C): H 7.539 7.539 7.720 -0.181 RESID 66 (T): N 113.614 113.614 119.218 -5.604 RESID 66 (T): C 180.325 180.325 173.480 6.845 RESID 66 (T): CA 63.399 63.399 63.989 -0.590 RESID 66 (T): CB 69.281 69.281 68.984 0.297 RESID 66 (T): H 6.851 6.851 7.295 -0.444 RESID 67 (F): N 126.248 126.248 125.027 1.221 RESID 67 (F): C 174.424 174.424 174.007 0.417 RESID 67 (F): CA 56.184 56.184 56.789 -0.606 RESID 67 (F): CB 43.291 43.291 44.115 -0.824 RESID 67 (F): H 9.603 9.603 9.372 0.231 RESID 68 (V): N 121.310 121.310 119.068 2.242 RESID 68 (V): C 173.719 173.719 175.552 -1.833 RESID 68 (V): CA 60.935 60.935 60.773 0.162 RESID 68 (V): CB 34.522 34.522 34.280 0.242 RESID 68 (V): H 9.968 9.968 8.661 1.307 RESID 69 (L): N 127.011 127.011 128.791 -1.780 RESID 69 (L): C 177.152 177.152 178.041 -0.889 RESID 69 (L): CA 53.083 53.083 54.444 -1.361 RESID 69 (L): CB 39.652 39.652 39.356 0.296 RESID 69 (L): H 8.135 8.135 8.708 -0.573 RESID 70 (E): N 129.683 129.683 121.606 8.077 RESID 70 (E): C 174.869 174.869 176.793 -1.924 RESID 70 (E): CA 59.747 59.747 59.075 0.672 RESID 70 (E): CB 31.291 31.291 29.863 1.428 RESID 70 (E): H 8.654 8.654 8.319 0.335 RESID 71 (Q): N 110.287 110.287 117.116 -6.829 RESID 71 (Q): C 176.094 176.094 175.075 1.019 RESID 71 (Q): CA 54.030 54.030 54.560 -0.530 RESID 71 (Q): CB 33.112 33.112 32.442 0.670 RESID 71 (Q): H 7.318 7.318 7.652 -0.334 RESID 72 (S): N 116.205 116.205 117.033 -0.828 RESID 72 (S): C 174.035 174.035 173.362 0.673 RESID 72 (S): CA 58.132 58.132 58.249 -0.117 RESID 72 (S): CB 64.295 64.295 63.022 1.273 RESID 72 (S): H 8.380 8.380 8.644 -0.264 RESID 73 (L): N 127.858 127.858 124.188 3.670 RESID 73 (L): C 173.701 173.701 175.648 -1.947 RESID 73 (L): CA 53.347 53.347 53.134 0.213 RESID 73 (L): CB 45.926 45.926 44.685 1.241 RESID 73 (L): H 9.532 9.532 8.766 0.766 RESID 74 (S): N 115.724 115.724 114.628 1.096 RESID 74 (S): C 177.541 177.541 175.993 1.548 RESID 74 (S): CA 57.905 57.905 57.281 0.625 RESID 74 (S): CB 63.901 63.901 63.613 0.288 RESID 74 (S): H 8.240 8.240 8.164 0.076 RESID 75 (V): N 122.994 122.994 126.708 -3.714 RESID 75 (V): C 174.610 174.610 177.322 -2.712 RESID 75 (V): CA 67.104 67.104 66.896 0.208 RESID 75 (V): CB 30.953 30.953 31.541 -0.588 RESID 75 (V): H 9.056 9.056 9.006 0.050 RESID 76 (R): N 119.193 119.193 120.119 -0.926 RESID 76 (R): C 178.228 178.228 178.077 0.151 RESID 76 (R): CA 59.087 59.087 59.932 -0.845 RESID 76 (R): CB 29.280 29.280 29.878 -0.598 RESID 76 (R): H 8.137 8.137 7.605 0.532 RESID 77 (A): N 122.977 122.977 120.353 2.624 RESID 77 (A): C 178.506 178.506 179.647 -1.141 RESID 77 (A): CA 54.926 54.926 54.555 0.371 RESID 77 (A): CB 18.231 18.231 17.882 0.349 RESID 77 (A): H 7.699 7.699 8.003 -0.304 RESID 78 (L): N 121.115 121.115 120.147 0.968 RESID 78 (L): C 180.640 180.640 178.347 2.293 RESID 78 (L): CA 57.985 57.985 57.349 0.637 RESID 78 (L): CB 40.522 40.522 41.306 -0.784 RESID 78 (L): H 8.303 8.303 8.296 0.007 RESID 79 (Q): N 116.873 116.873 117.423 -0.550 RESID 79 (Q): C 177.875 177.875 178.347 -0.472 RESID 79 (Q): CA 59.069 59.069 59.113 -0.044 RESID 79 (Q): CB 27.254 27.254 28.389 -1.135 RESID 79 (Q): H 8.390 8.390 8.181 0.209 RESID 80 (E): N 120.455 120.455 121.005 -0.550 RESID 80 (E): C 179.749 179.749 178.760 0.989 RESID 80 (E): CA 59.413 59.413 59.314 0.099 RESID 80 (E): CB 29.142 29.142 29.517 -0.375 RESID 80 (E): H 7.942 7.942 7.883 0.059 RESID 81 (M): N 120.541 120.541 118.630 1.911 RESID 81 (M): C 178.599 178.599 178.939 -0.340 RESID 81 (M): CA 59.665 59.665 59.182 0.483 RESID 81 (M): CB 32.534 32.534 32.722 -0.188 RESID 81 (M): H 7.870 7.870 7.987 -0.117 RESID 82 (L): N 119.662 119.662 118.785 0.877 RESID 82 (L): C 179.638 179.638 179.153 0.485 RESID 82 (L): CA 57.669 57.669 57.146 0.523 RESID 82 (L): CB 40.783 40.783 41.660 -0.877 RESID 82 (L): H 8.488 8.488 7.930 0.558 RESID 83 (A): N 120.827 120.827 120.891 -0.064 RESID 83 (A): C 179.323 179.323 179.465 -0.142 RESID 83 (A): CA 54.073 54.073 54.856 -0.783 RESID 83 (A): CB 18.326 18.326 18.471 -0.145 RESID 83 (A): H 7.704 7.704 8.054 -0.350 RESID 84 (N): N 115.853 115.853 113.301 2.552 RESID 84 (N): C 178.944 178.944 176.034 2.910 RESID 84 (N): CA 54.167 54.167 54.940 -0.773 RESID 84 (N): CB 39.465 39.465 38.513 0.952 RESID 84 (N): H 7.729 7.729 7.952 -0.223 RESID 85 (T): N 112.611 112.611 108.412 4.199 RESID 85 (T): C 175.569 175.569 175.741 -0.172 RESID 85 (T): CA 63.086 63.086 62.990 0.096 RESID 85 (T): CB 70.071 70.071 68.854 1.217 RESID 85 (T): H 7.698 7.698 7.194 0.504 RESID 86 (V): N 121.812 121.812 120.387 1.425 RESID 86 (V): C 174.573 174.573 176.617 -2.044 RESID 86 (V): CA 62.811 62.811 64.045 -1.234 RESID 86 (V): CB 32.730 32.730 31.825 0.905 RESID 86 (V): H 7.874 7.874 7.322 0.552 RESID 87 (E): N 124.330 124.330 118.176 6.154 RESID 87 (E): C 176.280 176.280 175.182 1.098 RESID 87 (E): CA 56.877 56.877 54.566 2.311 RESID 87 (E): CB 29.852 29.852 31.926 -2.074 RESID 87 (E): H 8.403 8.403 7.805 0.598 RESID 88 (K): N 122.065 122.065 120.252 1.813 RESID 88 (K): C 176.966 176.966 176.980 -0.014 RESID 88 (K): CA 56.799 56.799 56.269 0.530 RESID 88 (K): CB 32.597 32.597 32.617 -0.020 RESID 88 (K): H 8.330 8.330 8.374 -0.044 RESID 89 (S): N 116.192 116.192 115.758 0.434 RESID 89 (S): C 176.865 176.865 175.038 1.827 RESID 89 (S): CA 59.008 59.008 58.002 1.006 RESID 89 (S): CB 63.765 63.765 64.314 -0.549 RESID 89 (S): H 8.247 8.247 8.379 -0.132 RESID 90 (E): N 122.006 122.006 124.592 -2.586 RESID 90 (E): C 174.702 174.702 176.973 -2.271 RESID 90 (E): CA 57.231 57.231 56.020 1.211 RESID 90 (E): CB 29.442 29.442 28.901 0.541 RESID 90 (E): H 8.560 8.560 8.618 -0.058 RESID 91 (G): N 110.052 110.052 115.051 -4.999 RESID 91 (G): C 177.170 177.170 174.409 2.761 RESID 91 (G): CA 45.634 45.634 45.023 0.611 RESID 91 (G): H 8.358 8.358 8.429 -0.071 RESID 92 (Q): N 120.053 120.053 117.784 2.269 RESID 92 (Q): C 173.905 173.905 175.982 -2.077 RESID 92 (Q): CA 55.261 55.261 56.169 -0.907 RESID 92 (Q): CB 29.573 29.573 28.070 1.504 RESID 92 (Q): H 8.075 8.075 7.836 0.239 RESID 93 (V): N 123.434 123.434 118.052 5.382 RESID 93 (V): C 175.667 175.667 175.867 -0.200 RESID 93 (V): CA 62.914 62.914 64.231 -1.317 RESID 93 (V): CB 32.629 32.629 31.725 0.904 RESID 93 (V): H 8.370 8.370 8.349 0.021 RESID 94 (D): N 125.761 125.761 120.578 5.183 RESID 94 (D): C 175.704 175.704 175.116 0.588 RESID 94 (D): CA 53.743 53.743 54.430 -0.687 RESID 94 (D): CB 40.771 40.771 39.319 1.452 RESID 94 (D): H 8.550 8.550 7.987 0.563 RESID 95 (V): N 125.064 125.064 121.400 3.664 RESID 95 (V): C 176.465 176.465 176.871 -0.406 RESID 95 (V): CA 65.487 65.487 64.029 1.458 RESID 95 (V): CB 31.773 31.773 31.857 -0.084 RESID 95 (V): H 8.300 8.300 7.383 0.917 RESID 96 (E): N 120.880 120.880 121.556 -0.676 RESID 96 (E): C 177.523 177.523 177.682 -0.159 RESID 96 (E): CA 59.157 59.157 58.625 0.532 RESID 96 (E): CB 28.575 28.575 29.335 -0.760 RESID 96 (E): H 8.297 8.297 8.500 -0.203 RESID 97 (K): N 121.943 121.943 119.146 2.797 RESID 97 (K): C 179.434 179.434 178.705 0.729 RESID 97 (K): CA 59.186 59.186 57.864 1.322 RESID 97 (K): CB 32.036 32.036 32.539 -0.503 RESID 97 (K): H 7.979 7.979 8.207 -0.228 RESID 98 (W): N 121.420 121.420 123.136 -1.716 RESID 98 (W): C 178.673 178.673 177.622 1.051 RESID 98 (W): CA 60.176 60.176 60.553 -0.377 RESID 98 (W): CB 29.340 29.340 29.267 0.073 RESID 98 (W): H 8.202 8.202 8.282 -0.080 RESID 99 (K): N 118.236 118.236 116.945 1.291 RESID 99 (K): C 177.374 177.374 178.858 -1.484 RESID 99 (K): CA 59.812 59.812 59.463 0.349 RESID 99 (K): CB 32.042 32.042 31.922 0.120 RESID 99 (K): H 8.346 8.346 8.579 -0.233 RESID 100 (F): N 120.365 120.365 121.215 -0.850 RESID 100 (F): C 179.193 179.193 177.191 2.002 RESID 100 (F): CA 60.902 60.902 61.431 -0.529 RESID 100 (F): CB 38.875 38.875 39.300 -0.425 RESID 100 (F): H 7.916 7.916 7.840 0.076 RESID 101 (M): N 121.837 121.837 120.806 1.031 RESID 101 (M): C 178.172 178.172 178.085 0.087 RESID 101 (M): CA 58.625 58.625 57.599 1.026 RESID 101 (M): CB 32.081 32.081 32.295 -0.214 RESID 101 (M): H 8.393 8.393 8.103 0.290 RESID 102 (M): N 119.901 119.901 117.571 2.330 RESID 102 (M): C 178.655 178.655 178.329 0.326 RESID 102 (M): CA 57.867 57.867 56.590 1.278 RESID 102 (M): CB 32.414 32.414 30.449 1.965 RESID 102 (M): H 8.174 8.174 8.180 -0.006 RESID 103 (K): N 120.555 120.555 120.492 0.063 RESID 103 (K): C 177.857 177.857 179.083 -1.226 RESID 103 (K): CA 58.592 58.592 59.330 -0.738 RESID 103 (K): CB 31.816 31.816 31.835 -0.019 RESID 103 (K): H 7.899 7.899 7.907 -0.008 RESID 104 (T): N 115.450 115.450 112.594 2.856 RESID 104 (T): C 179.267 179.267 176.412 2.855 RESID 104 (T): CA 64.914 64.914 65.886 -0.972 RESID 104 (T): CB 69.103 69.103 68.424 0.679 RESID 104 (T): H 7.895 7.895 7.953 -0.058 RESID 105 (A): N 124.862 124.862 123.652 1.210 RESID 105 (A): C 176.057 176.057 178.936 -2.879 RESID 105 (A): CA 54.106 54.106 54.581 -0.475 RESID 105 (A): CB 18.493 18.493 18.269 0.224 RESID 105 (A): H 7.896 7.896 7.837 0.059 RESID 106 (Q): N 117.285 117.285 117.152 0.133 RESID 106 (Q): C 178.655 178.655 177.868 0.787 RESID 106 (Q): CA 56.913 56.913 57.281 -0.368 RESID 106 (Q): CB 29.148 29.148 29.355 -0.207 RESID 106 (Q): H 7.944 7.944 7.856 0.088 RESID 107 (G): N 107.494 107.494 107.784 -0.290 RESID 107 (G): C 177.597 177.597 175.291 2.306 RESID 107 (G): CA 45.975 45.975 45.676 0.299 RESID 107 (G): H 7.852 7.852 7.628 0.224 RESID 108 (G): N 109.642 109.642 109.503 0.139 RESID 108 (G): C 174.740 174.740 174.829 -0.089 RESID 108 (G): CA 45.151 45.151 44.406 0.745 RESID 108 (G): H 8.313 8.313 7.839 0.474 RESID 109 (G): N 108.058 108.058 106.451 1.607 RESID 109 (G): C 174.313 174.313 173.874 0.439 RESID 109 (G): CA 44.659 44.659 44.574 0.085 RESID 109 (G): H 8.059 8.059 8.163 -0.104 RESID 110 (H): N 118.432 118.432 111.458 6.974 RESID 110 (H): C 173.348 173.348 174.537 -1.189 RESID 110 (H): CA 55.590 55.590 57.421 -1.831 RESID 110 (H): CB 28.502 28.502 27.404 1.098 RESID 110 (H): H 8.261 8.261 8.305 -0.044 RESID 111 (R): N 122.052 122.052 118.857 3.195 RESID 111 (R): C 174.908 174.908 175.765 -0.857 RESID 111 (R): CA 55.233 55.233 54.950 0.283 RESID 111 (R): CB 31.125 31.125 31.329 -0.204 RESID 111 (R): H 8.597 8.597 8.150 0.447 RESID 112 (T): N 120.248 120.248 117.466 2.782 RESID 112 (T): C 176.447 176.447 174.531 1.916 RESID 112 (T): CA 63.723 63.723 62.913 0.810 RESID 112 (T): CB 68.984 68.984 69.651 -0.667 RESID 112 (T): H 8.577 8.577 8.292 0.285 RESID 113 (L): N 130.382 130.382 126.432 3.950 RESID 113 (L): C 174.294 174.294 175.283 -0.989 RESID 113 (L): CA 56.791 56.791 54.992 1.799 RESID 113 (L): CB 41.705 41.705 42.822 -1.117 RESID 113 (L): H 8.515 8.515 8.806 -0.291 RESID 114 (L): N 118.829 118.829 122.194 -3.365 RESID 114 (L): C 175.278 175.278 176.676 -1.398 RESID 114 (L): CA 51.667 51.667 52.556 -0.888 RESID 114 (L): CB 42.454 42.454 44.210 -1.756 RESID 114 (L): H 6.454 6.454 8.054 -1.600 RESID 115 (Y): N 119.059 119.059 121.407 -2.348 RESID 115 (Y): C 177.152 177.152 177.294 -0.142 RESID 115 (Y): CA 62.452 62.452 60.728 1.724 RESID 115 (Y): CB 38.058 38.058 37.939 0.119 RESID 115 (Y): H 8.797 8.797 8.717 0.080 RESID 116 (G): N 115.795 115.795 113.408 2.387 RESID 116 (G): C 178.061 178.061 173.929 4.132 RESID 116 (G): CA 45.100 45.100 45.061 0.039 RESID 116 (G): H 9.672 9.672 9.095 0.577 RESID 117 (H): N 122.193 122.193 121.547 0.646 RESID 117 (H): C 175.463 175.463 173.773 1.690 RESID 117 (H): CA 56.119 56.119 55.807 0.312 RESID 117 (H): CB 32.293 32.293 30.355 1.938 RESID 117 (H): H 8.113 8.113 7.832 0.281 RESID 118 (A): N 120.893 120.893 126.490 -5.597 RESID 118 (A): C 173.775 173.775 176.114 -2.339 RESID 118 (A): CA 50.378 50.378 51.385 -1.007 RESID 118 (A): CB 21.646 21.646 19.498 2.148 RESID 118 (A): H 9.458 9.458 8.937 0.521 RESID 120 (L): N 119.631 119.631 123.797 -4.166 RESID 120 (L): C 173.367 173.367 174.744 -1.377 RESID 120 (L): CA 56.217 56.217 52.899 3.318 RESID 120 (L): CB 39.519 39.519 44.184 -4.665 RESID 120 (L): H 8.746 8.746 8.204 0.542 RESID 121 (L): N 118.900 118.900 126.906 -8.006 RESID 121 (L): C 171.400 171.400 175.756 -4.356 RESID 121 (L): CA 52.852 52.852 53.654 -0.802 RESID 121 (L): CB 43.452 43.452 42.900 0.552 RESID 121 (L): H 8.590 8.590 8.630 -0.040 RESID 122 (R): N 123.588 123.588 124.945 -1.357 RESID 122 (R): C 176.465 176.465 175.497 0.968 RESID 122 (R): CA 54.403 54.403 54.031 0.372 RESID 122 (R): CB 32.897 32.897 31.647 1.250 RESID 122 (R): H 9.077 9.077 8.753 0.324 RESID 123 (H): N 131.440 131.440 127.850 3.590 RESID 123 (H): C 175.704 175.704 175.564 0.140 RESID 123 (H): CA 56.637 56.637 56.733 -0.096 RESID 123 (H): CB 31.261 31.261 30.198 1.063 RESID 123 (H): H 9.622 9.622 8.560 1.062 RESID 124 (S): N 127.024 127.024 124.901 2.123 RESID 124 (S): C 175.686 175.686 176.099 -0.413 RESID 124 (S): CA 62.010 62.010 61.741 0.269 RESID 124 (S): CB 62.912 62.912 62.743 0.169 RESID 124 (S): H 7.840 7.840 7.941 -0.101 RESID 125 (Y): N 119.708 119.708 121.050 -1.342 RESID 125 (Y): C 180.696 180.696 176.951 3.745 RESID 125 (Y): CA 60.903 60.903 60.430 0.473 RESID 125 (Y): CB 38.744 38.744 38.535 0.209 RESID 125 (Y): H 8.746 8.746 7.392 1.354 RESID 126 (S): N 110.333 110.333 113.957 -3.624 RESID 126 (S): C 176.543 176.543 175.662 0.881 RESID 126 (S): CA 59.366 59.366 58.708 0.658 RESID 126 (S): CB 65.282 65.282 64.411 0.871 RESID 126 (S): H 7.004 7.004 7.977 -0.973 RESID 127 (G): N 113.322 113.322 108.805 4.517 RESID 127 (G): C 176.428 176.428 174.068 2.360 RESID 127 (G): CA 46.064 46.064 45.692 0.372 RESID 127 (G): H 8.181 8.181 8.475 -0.294 RESID 128 (M): N 118.598 118.598 118.404 0.194 RESID 128 (M): C 173.200 173.200 174.862 -1.662 RESID 128 (M): CA 55.429 55.429 56.601 -1.172 RESID 128 (M): CB 35.988 35.988 34.327 1.661 RESID 128 (M): H 7.551 7.551 7.511 0.040 RESID 129 (Y): N 116.715 116.715 114.550 2.165 RESID 129 (Y): C 172.884 172.884 175.889 -3.005 RESID 129 (Y): CA 58.658 58.658 57.117 1.541 RESID 129 (Y): CB 40.914 40.914 41.045 -0.131 RESID 129 (Y): H 8.923 8.923 8.554 0.369 RESID 130 (L): N 123.061 123.061 124.844 -1.783 RESID 130 (L): C 176.677 176.677 176.517 0.160 RESID 130 (L): CA 56.311 56.311 56.336 -0.025 RESID 130 (L): CB 42.909 42.909 42.310 0.599 RESID 130 (L): H 8.236 8.236 8.979 -0.743 RESID 131 (C): N 126.618 126.618 126.962 -0.344 RESID 131 (C): C 177.616 177.616 173.024 4.592 RESID 131 (C): CA 57.028 57.028 57.594 -0.566 RESID 131 (C): CB 32.339 32.339 31.464 0.875 RESID 131 (C): H 9.516 9.516 9.438 0.078 RESID 132 (C): N 124.860 124.860 127.781 -2.921 RESID 132 (C): C 172.309 172.309 174.332 -2.023 RESID 132 (C): CA 59.436 59.436 57.627 1.809 RESID 132 (C): CB 27.383 27.383 25.813 1.570 RESID 132 (C): H 8.142 8.142 8.246 -0.104 RESID 133 (L): N 131.382 131.382 127.622 3.760 RESID 133 (L): C 174.035 174.035 177.633 -3.598 RESID 133 (L): CA 54.799 54.799 54.521 0.278 RESID 133 (L): CB 41.109 41.109 42.449 -1.340 RESID 133 (L): H 9.008 9.008 8.181 0.827 RESID 134 (S): N 112.103 112.103 113.950 -1.847 RESID 134 (S): C 175.519 175.519 174.367 1.152 RESID 134 (S): CA 58.320 58.320 58.519 -0.199 RESID 134 (S): CB 63.979 63.979 62.764 1.215 RESID 134 (S): H 8.229 8.229 8.486 -0.257 RESID 135 (T): N 111.693 111.693 112.718 -1.025 RESID 135 (T): C 174.535 174.535 175.408 -0.873 RESID 135 (T): CA 60.703 60.703 60.876 -0.173 RESID 135 (T): CB 70.624 70.624 70.241 0.383 RESID 135 (T): H 7.292 7.292 7.445 -0.153 RESID 136 (S): N 117.260 117.260 122.523 -5.263 RESID 136 (S): C 173.478 173.478 174.690 -1.212 RESID 136 (S): CA 57.537 57.537 61.957 -4.420 RESID 136 (S): CB 64.593 64.593 63.873 0.721 RESID 136 (S): H 8.544 8.544 9.111 -0.567 RESID 137 (R): N 124.804 124.804 115.950 8.854 RESID 137 (R): C 175.000 175.000 174.883 0.117 RESID 137 (R): CA 56.922 56.922 57.150 -0.228 RESID 137 (R): CB 30.733 30.733 30.448 0.285 RESID 137 (R): H 9.231 9.231 8.292 0.939 RESID 138 (S): N 126.225 126.225 114.903 11.322 RESID 138 (S): C 175.871 175.871 174.490 1.381 RESID 138 (S): CA 61.891 61.891 58.593 3.298 RESID 138 (S): CB 62.730 62.730 64.176 -1.446 RESID 138 (S): H 7.891 7.891 8.056 -0.165 RESID 140 (T): N 114.799 114.799 111.609 3.190 RESID 140 (T): C 173.756 173.756 174.769 -1.013 RESID 140 (T): CA 62.895 62.895 61.541 1.354 RESID 140 (T): CB 69.332 69.332 69.360 -0.028 RESID 140 (T): H 8.168 8.168 7.847 0.321 RESID 141 (D): N 121.772 121.772 121.441 0.331 RESID 141 (D): C 174.795 174.795 175.392 -0.597 RESID 141 (D): CA 54.001 54.001 53.226 0.775 RESID 141 (D): CB 40.914 40.914 42.426 -1.512 RESID 141 (D): H 8.049 8.049 7.885 0.164 RESID 142 (K): N 121.585 121.585 120.475 1.110 RESID 142 (K): C 176.274 176.274 176.921 -0.647 RESID 142 (K): CA 57.106 57.106 56.160 0.946 RESID 142 (K): CB 31.369 31.369 33.221 -1.852 RESID 142 (K): H 8.376 8.376 8.432 -0.056 RESID 143 (L): N 119.604 119.604 120.879 -1.275 RESID 143 (L): C 176.798 176.798 177.391 -0.593 RESID 143 (L): CA 55.261 55.261 57.330 -2.069 RESID 143 (L): CB 41.487 41.487 41.348 0.139 RESID 143 (L): H 8.262 8.262 8.181 0.081 RESID 144 (A): N 123.881 123.881 116.977 6.904 RESID 144 (A): C 176.410 176.410 176.140 0.270 RESID 144 (A): CA 51.335 51.335 50.283 1.052 RESID 144 (A): CB 20.924 20.924 21.645 -0.721 RESID 144 (A): H 7.614 7.614 7.390 0.224 RESID 145 (F): N 120.083 120.083 117.975 2.108 RESID 145 (F): C 176.948 176.948 175.316 1.632 RESID 145 (F): CA 55.872 55.872 56.733 -0.860 RESID 145 (F): CB 42.468 42.468 41.288 1.180 RESID 145 (F): H 8.647 8.647 8.678 -0.031 RESID 146 (D): N 119.893 119.893 120.208 -0.315 RESID 146 (D): C 175.519 175.519 174.443 1.076 RESID 146 (D): CA 54.679 54.679 54.695 -0.016 RESID 146 (D): CB 42.169 42.169 42.951 -0.782 RESID 146 (D): H 8.692 8.692 9.018 -0.326 RESID 147 (V): N 118.800 118.800 121.695 -2.895 RESID 147 (V): C 174.053 174.053 175.536 -1.483 RESID 147 (V): CA 60.671 60.671 61.305 -0.634 RESID 147 (V): CB 35.326 35.326 33.135 2.191 RESID 147 (V): H 8.224 8.224 8.530 -0.306 RESID 148 (G): N 113.226 113.226 114.627 -1.401 RESID 148 (G): C 175.141 175.141 172.211 2.930 RESID 148 (G): CA 45.384 45.384 43.782 1.602 RESID 148 (G): H 8.594 8.594 8.827 -0.233 RESID 149 (L): N 120.880 120.880 119.412 1.468 RESID 149 (L): C 170.973 170.973 176.022 -5.049 RESID 149 (L): CA 53.299 53.299 53.711 -0.412 RESID 149 (L): CB 43.938 43.938 45.374 -1.436 RESID 149 (L): H 8.303 8.303 8.091 0.212 RESID 150 (Q): N 118.978 118.978 120.401 -1.423 RESID 150 (Q): C 177.133 177.133 175.901 1.232 RESID 150 (Q): CA 54.723 54.723 54.850 -0.127 RESID 150 (Q): CB 32.690 32.690 32.398 0.292 RESID 150 (Q): H 9.115 9.115 8.758 0.357 RESID 151 (E): N 121.344 121.344 124.435 -3.091 RESID 151 (E): C 175.333 175.333 176.257 -0.924 RESID 151 (E): CA 59.140 59.140 59.146 -0.006 RESID 151 (E): CB 30.735 30.735 29.698 1.036 RESID 151 (E): H 9.142 9.142 8.840 0.302 RESID 152 (D): N 117.494 117.494 118.047 -0.553 RESID 152 (D): C 176.391 176.391 176.103 0.288 RESID 152 (D): CA 54.139 54.139 54.612 -0.473 RESID 152 (D): CB 41.920 41.920 42.323 -0.403 RESID 152 (D): H 8.023 8.023 8.292 -0.269 RESID 153 (T): N 111.969 111.969 108.865 3.104 RESID 153 (T): C 175.964 175.964 174.412 1.552 RESID 153 (T): CA 61.894 61.894 61.730 0.164 RESID 153 (T): CB 68.903 68.903 69.153 -0.250 RESID 153 (T): H 7.985 7.985 8.097 -0.112 RESID 154 (T): N 113.978 113.978 114.892 -0.914 RESID 154 (T): C 175.000 175.000 174.918 0.082 RESID 154 (T): CA 62.359 62.359 62.909 -0.550 RESID 154 (T): CB 69.210 69.210 68.547 0.663 RESID 154 (T): H 7.790 7.790 7.700 0.090 RESID 155 (G): N 108.411 108.411 114.442 -6.031 RESID 155 (G): C 174.702 174.702 172.466 2.236 RESID 155 (G): CA 44.737 44.737 44.775 -0.038 RESID 155 (G): H 7.639 7.639 8.001 -0.362 RESID 156 (E): N 118.666 118.666 120.244 -1.578 RESID 156 (E): C 173.571 173.571 177.853 -4.282 RESID 156 (E): CA 59.352 59.352 57.138 2.214 RESID 156 (E): CB 31.248 31.248 30.140 1.108 RESID 156 (E): H 8.606 8.606 8.718 -0.112 RESID 157 (A): N 118.664 118.664 123.534 -4.870 RESID 157 (A): C 177.727 177.727 178.528 -0.801 RESID 157 (A): CA 55.063 55.063 55.012 0.051 RESID 157 (A): CB 18.856 18.856 18.058 0.798 RESID 157 (A): H 8.159 8.159 8.591 -0.432 RESID 158 (C): N 114.681 114.681 113.336 1.345 RESID 158 (C): C 179.972 179.972 173.766 6.206 RESID 158 (C): CA 57.585 57.585 56.496 1.089 RESID 158 (C): CB 27.977 27.977 26.276 1.701 RESID 158 (C): H 7.973 7.973 8.210 -0.237 RESID 165 (A): N 122.416 122.416 127.843 -5.427 RESID 165 (A): C 176.743 176.743 177.852 -1.109 RESID 165 (A): CA 52.390 52.390 53.590 -1.200 RESID 165 (A): CB 20.486 20.486 19.328 1.157 RESID 165 (A): H 8.190 8.190 8.598 -0.408 RESID 166 (S): N 111.681 111.681 113.172 -1.491 RESID 166 (S): C 176.876 176.876 174.078 2.798 RESID 166 (S): CA 56.863 56.863 57.299 -0.436 RESID 166 (S): CB 65.738 65.738 64.603 1.135 RESID 166 (S): H 7.690 7.690 7.700 -0.010 RESID 167 (K): N 121.655 121.655 119.878 1.777 RESID 167 (K): C 175.241 175.241 177.381 -2.140 RESID 167 (K): CA 55.297 55.297 57.110 -1.813 RESID 167 (K): CB 31.364 31.364 32.493 -1.129 RESID 167 (K): H 8.230 8.230 8.414 -0.184 RESID 168 (Q): N 117.832 117.832 117.702 0.130 RESID 168 (Q): C 176.836 176.836 176.003 0.833 RESID 168 (Q): CA 57.366 57.366 56.925 0.441 RESID 168 (Q): CB 28.979 28.979 28.702 0.277 RESID 168 (Q): H 8.134 8.134 8.050 0.084 RESID 169 (R): N 117.052 117.052 119.609 -2.557 RESID 169 (R): C 175.946 175.946 175.327 0.619 RESID 169 (R): CA 52.885 52.885 54.897 -2.012 RESID 169 (R): CB 32.795 32.795 30.700 2.095 RESID 169 (R): H 7.209 7.209 7.904 -0.695 RESID 170 (S): N 114.335 114.335 114.690 -0.355 RESID 170 (S): C 174.387 174.387 173.798 0.589 RESID 170 (S): CA 56.976 56.976 56.819 0.157 RESID 170 (S): CB 66.348 66.348 66.776 -0.428 RESID 170 (S): H 8.279 8.279 8.390 -0.111 RESID 171 (E): N 121.428 121.428 120.801 0.627 RESID 171 (E): C 173.293 173.293 177.387 -4.094 RESID 171 (E): CA 58.658 58.658 57.077 1.581 RESID 171 (E): CB 28.693 28.693 28.839 -0.146 RESID 171 (E): H 8.540 8.540 8.585 -0.045 RESID 172 (G): N 113.162 113.162 114.715 -1.553 RESID 172 (G): C 177.504 177.504 174.373 3.131 RESID 172 (G): CA 45.452 45.452 44.934 0.518 RESID 172 (G): H 8.676 8.676 9.048 -0.372 RESID 173 (E): N 119.545 119.545 121.163 -1.618 RESID 173 (E): C 173.311 173.311 176.087 -2.776 RESID 173 (E): CA 55.689 55.689 56.201 -0.512 RESID 173 (E): CB 31.204 31.204 30.936 0.268 RESID 173 (E): H 7.805 7.805 7.803 0.002 RESID 174 (K): N 120.834 120.834 121.334 -0.500 RESID 174 (K): C 175.352 175.352 176.860 -1.508 RESID 174 (K): CA 57.207 57.207 56.839 0.368 RESID 174 (K): CB 34.185 34.185 32.802 1.383 RESID 174 (K): H 8.215 8.215 8.443 -0.228 RESID 175 (V): N 122.529 122.529 124.734 -2.205 RESID 175 (V): C 176.595 176.595 175.512 1.083 RESID 175 (V): CA 63.046 63.046 61.992 1.054 RESID 175 (V): CB 31.265 31.265 32.102 -0.837 RESID 175 (V): H 7.914 7.914 8.626 -0.712 RESID 176 (R): N 127.622 127.622 127.175 0.447 RESID 176 (R): C 175.742 175.742 176.944 -1.202 RESID 176 (R): CA 55.767 55.767 53.421 2.346 RESID 176 (R): CB 30.480 30.480 31.481 -1.001 RESID 176 (R): H 7.570 7.570 8.368 -0.798 RESID 177 (V): N 122.521 122.521 121.627 0.894 RESID 177 (V): C 177.523 177.523 177.244 0.279 RESID 177 (V): CA 65.322 65.322 64.463 0.859 RESID 177 (V): CB 31.431 31.431 31.311 0.120 RESID 177 (V): H 8.276 8.276 7.999 0.277 RESID 179 (D): N 122.577 122.577 123.467 -0.890 RESID 179 (D): C 174.554 174.554 175.952 -1.398 RESID 179 (D): CA 54.687 54.687 55.159 -0.472 RESID 179 (D): CB 40.417 40.417 41.395 -0.978 RESID 179 (D): H 7.848 7.848 7.887 -0.039 RESID 180 (D): N 121.916 121.916 124.101 -2.185 RESID 180 (D): C 174.610 174.610 176.047 -1.437 RESID 180 (D): CA 54.379 54.379 55.249 -0.870 RESID 180 (D): CB 42.178 42.178 40.802 1.376 RESID 180 (D): H 8.521 8.521 8.521 -0.000 RESID 181 (L): N 121.499 121.499 123.424 -1.925 RESID 181 (L): C 175.166 175.166 176.744 -1.578 RESID 181 (L): CA 54.379 54.379 53.806 0.573 RESID 181 (L): CB 45.395 45.395 44.323 1.072 RESID 181 (L): H 9.782 9.782 9.067 0.715 RESID 185 (S): N 122.939 122.939 123.191 -0.252 RESID 185 (S): C 175.871 175.871 175.329 0.542 RESID 185 (S): CA 57.514 57.514 59.720 -2.206 RESID 185 (S): CB 62.772 62.772 63.176 -0.404 RESID 185 (S): H 9.183 9.183 8.893 0.290 RESID 186 (V): N 131.799 131.799 126.832 4.967 RESID 186 (V): C 177.226 177.226 177.081 0.145 RESID 186 (V): CA 65.883 65.883 65.919 -0.036 RESID 186 (V): CB 31.190 31.190 31.795 -0.605 RESID 186 (V): H 8.285 8.285 8.262 0.023 RESID 187 (S): N 110.228 110.228 115.148 -4.920 RESID 187 (S): C 177.077 177.077 175.243 1.834 RESID 187 (S): CA 60.200 60.200 60.811 -0.611 RESID 187 (S): CB 62.264 62.264 63.116 -0.852 RESID 187 (S): H 7.000 7.000 8.130 -1.130 RESID 188 (S): N 115.022 115.022 113.558 1.464 RESID 188 (S): C 176.632 176.632 173.677 2.955 RESID 188 (S): CA 58.889 58.889 57.912 0.977 RESID 188 (S): CB 66.818 66.818 64.163 2.655 RESID 188 (S): H 7.886 7.886 7.482 0.404 RESID 189 (E): N 118.477 118.477 118.490 -0.013 RESID 189 (E): C 175.000 175.000 174.749 0.251 RESID 189 (E): CA 58.562 58.562 57.940 0.622 RESID 189 (E): CB 27.420 27.420 27.507 -0.087 RESID 189 (E): H 7.929 7.929 8.354 -0.425 RESID 190 (R): N 116.828 116.828 117.499 -0.671 RESID 190 (R): C 173.868 173.868 176.116 -2.248 RESID 190 (R): CA 54.238 54.238 54.560 -0.322 RESID 190 (R): CB 32.141 32.141 32.634 -0.493 RESID 190 (R): H 6.723 6.723 7.201 -0.478 RESID 191 (Y): N 118.733 118.733 121.515 -2.782 RESID 191 (Y): C 174.368 174.368 177.347 -2.979 RESID 191 (Y): CA 57.405 57.405 58.771 -1.366 RESID 191 (Y): CB 39.444 39.444 39.438 0.007 RESID 191 (Y): H 8.912 8.912 8.981 -0.069 RESID 192 (L): N 123.460 123.460 124.461 -1.001 RESID 192 (L): C 176.753 176.753 176.066 0.687 RESID 192 (L): CA 57.061 57.061 54.209 2.852 RESID 192 (L): CB 41.351 41.351 40.573 0.778 RESID 192 (L): H 8.836 8.836 8.916 -0.080 RESID 193 (H): N 134.195 134.195 125.272 8.923 RESID 193 (H): C 178.766 178.766 174.387 4.379 RESID 193 (H): CA 56.349 56.349 56.016 0.333 RESID 193 (H): CB 31.613 31.613 31.824 -0.211 RESID 193 (H): H 10.227 10.227 8.894 1.333 RESID 194 (L): N 128.500 128.500 127.597 0.903 RESID 194 (L): C 170.268 170.268 175.099 -4.831 RESID 194 (L): CA 54.139 54.139 53.939 0.200 RESID 194 (L): CB 44.036 44.036 43.008 1.028 RESID 194 (L): H 7.784 7.784 7.678 0.106 RESID 195 (S): N 122.195 122.195 122.006 0.189 RESID 195 (S): C 174.740 174.740 173.308 1.432 RESID 195 (S): CA 56.814 56.814 56.542 0.272 RESID 195 (S): CB 66.260 66.260 65.961 0.299 RESID 195 (S): H 9.042 9.042 8.918 0.124 RESID 196 (Y): N 124.809 124.809 128.232 -3.423 RESID 196 (Y): C 172.439 172.439 175.538 -3.099 RESID 196 (Y): CA 57.019 57.019 56.343 0.676 RESID 196 (Y): CB 39.817 39.817 38.476 1.341 RESID 196 (Y): H 8.657 8.657 8.837 -0.180 RESID 197 (G): N 114.111 114.111 115.100 -0.989 RESID 197 (G): C 176.113 176.113 174.213 1.900 RESID 197 (G): CA 45.492 45.492 44.129 1.363 RESID 197 (G): H 8.030 8.030 8.194 -0.164 RESID 200 (S): N 113.158 113.158 115.453 -2.295 RESID 200 (S): C 172.661 172.661 172.202 0.459 RESID 200 (S): CA 56.890 56.890 56.831 0.059 RESID 200 (S): CB 65.522 65.522 65.300 0.222 RESID 200 (S): H 6.893 6.893 7.273 -0.380 RESID 201 (W): N 122.521 122.521 119.911 2.610 RESID 201 (W): C 171.813 171.813 176.014 -4.201 RESID 201 (W): CA 56.990 56.990 56.117 0.873 RESID 201 (W): CB 31.501 31.501 32.179 -0.678 RESID 201 (W): H 8.243 8.243 8.131 0.112 RESID 202 (H): N 121.171 121.171 118.510 2.661 RESID 202 (H): C 173.805 173.805 173.635 0.170 RESID 202 (H): CA 55.169 55.169 54.622 0.547 RESID 202 (H): CB 32.254 32.254 34.572 -2.318 RESID 202 (H): H 9.383 9.383 9.413 -0.030 RESID 203 (V): N 119.943 119.943 120.963 -1.020 RESID 203 (V): C 172.439 172.439 174.148 -1.709 RESID 203 (V): CA 58.683 58.683 59.811 -1.128 RESID 203 (V): CB 33.957 33.957 34.080 -0.123 RESID 203 (V): H 8.649 8.649 8.872 -0.223 RESID 204 (D): N 127.907 127.907 127.129 0.778 RESID 204 (D): C 173.162 173.162 173.681 -0.519 RESID 204 (D): CA 53.545 53.545 52.303 1.242 RESID 204 (D): CB 42.169 42.169 44.226 -2.057 RESID 204 (D): H 9.822 9.822 8.973 0.849 RESID 205 (A): N 121.047 121.047 120.814 0.233 RESID 205 (A): C 172.754 172.754 176.238 -3.484 RESID 205 (A): CA 50.147 50.147 50.678 -0.531 RESID 205 (A): CB 19.642 19.642 19.388 0.254 RESID 205 (A): H 9.176 9.176 8.386 0.790 RESID 206 (A): N 127.318 127.318 126.318 1.000 RESID 206 (A): C 176.465 176.465 175.892 0.573 RESID 206 (A): CA 50.609 50.609 50.196 0.413 RESID 206 (A): CB 23.819 23.819 21.753 2.066 RESID 206 (A): H 9.088 9.088 8.013 1.075 RESID 207 (F): N 117.878 117.878 116.639 1.239 RESID 207 (F): C 176.576 176.576 175.793 0.783 RESID 207 (F): CA 59.714 59.714 58.828 0.886 RESID 207 (F): CB 38.239 38.239 38.703 -0.464 RESID 207 (F): H 8.953 8.953 8.437 0.516 RESID 208 (Q): N 117.531 117.531 117.208 0.323 RESID 208 (Q): C 175.166 175.166 175.377 -0.211 RESID 208 (Q): CA 55.096 55.096 54.085 1.011 RESID 208 (Q): CB 30.437 30.437 30.717 -0.280 RESID 208 (Q): H 6.613 6.613 7.732 -1.119 RESID 209 (Q): N 117.318 117.318 122.287 -4.969 RESID 209 (Q): C 173.162 173.162 175.591 -2.429 RESID 209 (Q): CA 56.217 56.217 56.767 -0.550 RESID 209 (Q): CB 29.912 29.912 29.446 0.466 RESID 209 (Q): H 8.108 8.108 8.342 -0.234 RESID 210 (T): N 116.616 116.616 114.073 2.543 RESID 210 (T): C 176.150 176.150 172.776 3.374 RESID 210 (T): CA 62.848 62.848 61.869 0.979 RESID 210 (T): CB 73.244 73.244 70.517 2.727 RESID 210 (T): H 6.641 6.641 8.261 -1.620 RESID 211 (L): N 126.776 126.776 126.780 -0.004 RESID 211 (L): C 171.418 171.418 175.561 -4.143 RESID 211 (L): CA 55.012 55.012 54.796 0.216 RESID 211 (L): CB 41.627 41.627 42.268 -0.641 RESID 211 (L): H 8.418 8.418 8.458 -0.040 RESID 212 (W): N 124.678 124.678 125.058 -0.380 RESID 212 (W): C 175.742 175.742 176.035 -0.293 RESID 212 (W): CA 56.052 56.052 55.458 0.594 RESID 212 (W): CB 31.169 31.169 32.868 -1.699 RESID 212 (W): H 9.462 9.462 9.195 0.267 RESID 213 (S): N 118.197 118.197 118.858 -0.661 RESID 213 (S): C 175.575 175.575 173.767 1.808 RESID 213 (S): CA 57.141 57.141 57.392 -0.251 RESID 213 (S): CB 64.800 64.800 63.626 1.174 RESID 213 (S): H 9.642 9.642 9.324 0.318 RESID 214 (V): N 125.581 125.581 128.175 -2.594 RESID 214 (V): C 174.183 174.183 174.878 -0.695 RESID 214 (V): CA 61.398 61.398 61.519 -0.121 RESID 214 (V): CB 32.502 32.502 30.644 1.858 RESID 214 (V): H 8.433 8.433 8.593 -0.160 RESID 215 (A): N 130.074 130.074 131.905 -1.831 RESID 215 (A): C 174.647 174.647 174.315 0.332 RESID 215 (A): CA 49.058 49.058 48.660 0.398 RESID 215 (A): CB 20.299 20.299 20.624 -0.325 RESID 215 (A): H 8.572 8.572 8.379 0.193 N HA C CA CB H RESID 14 (L): -1.174 ----- -0.384 0.204 1.918 -0.695 RESID 15 (R): -0.741 ----- -1.584 1.473 1.959 0.452 RESID 16 (T): -2.217 ----- 0.440 0.386 -0.252 0.316 RESID 17 (D): -4.200 ----- 0.292 1.748 -0.208 0.328 RESID 18 (D): 0.979 ----- -0.390 1.220 -0.549 0.437 RESID 19 (E): -1.539 ----- -1.219 -1.325 0.258 -0.310 RESID 20 (V): -3.603 ----- 3.094 0.002 0.472 0.672 RESID 21 (V): 0.395 ----- -0.385 0.237 -0.692 -0.308 RESID 22 (L): 0.295 ----- -1.241 1.380 0.468 1.215 RESID 23 (Q): -2.543 ----- 0.260 -0.454 0.225 0.377 RESID 24 (C): 1.022 ----- 0.789 -0.755 -0.320 -0.151 RESID 25 (T): -3.471 ----- -1.251 -0.888 1.010 -0.123 RESID 26 (A): -1.192 ----- -2.402 0.708 1.506 -0.126 RESID 27 (T): -2.288 ----- -0.530 0.531 -0.950 -0.158 RESID 28 (I): 0.807 ----- -0.749 -0.734 -1.123 -0.419 RESID 29 (H): 2.304 ----- 1.070 0.118 -0.262 0.691 RESID 31 (E): 2.230 ----- 1.277 0.309 -1.554 0.314 RESID 32 (Q): -0.442 ----- 0.768 0.161 -1.684 0.014 RESID 33 (Q): 3.888 ----- 2.188 -0.167 -0.835 0.203 RESID 34 (K): 3.430 ----- -1.746 0.573 -2.421 0.014 RESID 35 (L): 2.044 ----- 0.105 0.213 -1.151 0.171 RESID 36 (C): -3.165 ----- 1.688 0.550 0.432 0.209 RESID 37 (L): 0.425 ----- -0.888 0.892 0.308 -0.103 RESID 38 (A): -1.323 ----- -0.560 1.223 1.778 0.258 RESID 39 (A): -3.003 ----- -0.038 -0.142 -0.482 -0.815 RESID 40 (E): 0.956 ----- -0.184 1.267 -0.084 -0.159 RESID 41 (G): -1.386 ----- 2.584 -0.263 ----- -0.522 RESID 43 (G): -0.530 ----- 2.444 -0.385 ----- -0.350 RESID 44 (N): -4.398 ----- -1.595 1.351 0.539 -0.542 RESID 45 (R): 3.817 ----- -0.574 -1.201 4.145 0.299 RESID 46 (L): 5.853 ----- -0.508 0.057 -0.159 0.767 RESID 47 (C): -1.405 ----- 1.878 -5.323 2.677 0.508 RESID 48 (F): -4.001 ----- -2.708 1.537 3.122 0.178 RESID 49 (L): 3.104 ----- 0.067 -0.519 -2.728 0.286 RESID 50 (E): 1.112 ----- 2.565 2.531 -3.306 0.186 RESID 51 (S): -1.589 ----- 1.810 0.840 0.017 -0.376 RESID 52 (T): -2.292 ----- -0.317 1.405 -1.065 0.047 RESID 65 (C): -2.381 ----- 2.522 1.537 3.010 -0.181 RESID 66 (T): -5.604 ----- 6.845 -0.590 0.297 -0.444 RESID 67 (F): 1.221 ----- 0.417 -0.606 -0.824 0.231 RESID 68 (V): 2.242 ----- -1.833 0.162 0.242 1.307 RESID 69 (L): -1.780 ----- -0.889 -1.361 0.296 -0.573 RESID 70 (E): 8.077 ----- -1.924 0.672 1.428 0.335 RESID 71 (Q): -6.829 ----- 1.019 -0.530 0.670 -0.334 RESID 72 (S): -0.828 ----- 0.673 -0.117 1.273 -0.264 RESID 73 (L): 3.670 ----- -1.947 0.213 1.241 0.766 RESID 74 (S): 1.096 ----- 1.548 0.625 0.288 0.076 RESID 75 (V): -3.714 ----- -2.712 0.208 -0.588 0.050 RESID 76 (R): -0.926 ----- 0.151 -0.845 -0.598 0.532 RESID 77 (A): 2.624 ----- -1.141 0.371 0.349 -0.304 RESID 78 (L): 0.968 ----- 2.293 0.637 -0.784 0.007 RESID 79 (Q): -0.550 ----- -0.472 -0.044 -1.135 0.209 RESID 80 (E): -0.550 ----- 0.989 0.099 -0.375 0.059 RESID 81 (M): 1.911 ----- -0.340 0.483 -0.188 -0.117 RESID 82 (L): 0.877 ----- 0.485 0.523 -0.877 0.558 RESID 83 (A): -0.064 ----- -0.142 -0.783 -0.145 -0.350 RESID 84 (N): 2.552 ----- 2.910 -0.773 0.952 -0.223 RESID 85 (T): 4.199 ----- -0.172 0.096 1.217 0.504 RESID 86 (V): 1.425 ----- -2.044 -1.234 0.905 0.552 RESID 87 (E): 6.154 ----- 1.098 2.311 -2.074 0.598 RESID 88 (K): 1.813 ----- -0.014 0.530 -0.020 -0.044 RESID 89 (S): 0.434 ----- 1.827 1.006 -0.549 -0.132 RESID 90 (E): -2.586 ----- -2.271 1.211 0.541 -0.058 RESID 91 (G): -4.999 ----- 2.761 0.611 ----- -0.071 RESID 92 (Q): 2.269 ----- -2.077 -0.907 1.504 0.239 RESID 93 (V): 5.382 ----- -0.200 -1.317 0.904 0.021 RESID 94 (D): 5.183 ----- 0.588 -0.687 1.452 0.563 RESID 95 (V): 3.664 ----- -0.406 1.458 -0.084 0.917 RESID 96 (E): -0.676 ----- -0.159 0.532 -0.760 -0.203 RESID 97 (K): 2.797 ----- 0.729 1.322 -0.503 -0.228 RESID 98 (W): -1.716 ----- 1.051 -0.377 0.073 -0.080 RESID 99 (K): 1.291 ----- -1.484 0.349 0.120 -0.233 RESID 100 (F): -0.850 ----- 2.002 -0.529 -0.425 0.076 RESID 101 (M): 1.031 ----- 0.087 1.026 -0.214 0.290 RESID 102 (M): 2.330 ----- 0.326 1.278 1.965 -0.006 RESID 103 (K): 0.063 ----- -1.226 -0.738 -0.019 -0.008 RESID 104 (T): 2.856 ----- 2.855 -0.972 0.679 -0.058 RESID 105 (A): 1.210 ----- -2.879 -0.475 0.224 0.059 RESID 106 (Q): 0.133 ----- 0.787 -0.368 -0.207 0.088 RESID 107 (G): -0.290 ----- 2.306 0.299 ----- 0.224 RESID 108 (G): 0.139 ----- -0.089 0.745 ----- 0.474 RESID 109 (G): 1.607 ----- 0.439 0.085 ----- -0.104 RESID 110 (H): 6.974 ----- -1.189 -1.831 1.098 -0.044 RESID 111 (R): 3.195 ----- -0.857 0.283 -0.204 0.447 RESID 112 (T): 2.782 ----- 1.916 0.810 -0.667 0.285 RESID 113 (L): 3.950 ----- -0.989 1.799 -1.117 -0.291 RESID 114 (L): -3.365 ----- -1.398 -0.888 -1.756 -1.600 RESID 115 (Y): -2.348 ----- -0.142 1.724 0.119 0.080 RESID 116 (G): 2.387 ----- 4.132 0.039 ----- 0.577 RESID 117 (H): 0.646 ----- 1.690 0.312 1.938 0.281 RESID 118 (A): -5.597 ----- -2.339 -1.007 2.148 0.521 RESID 120 (L): -4.166 ----- -1.377 3.318 -4.665 0.542 RESID 121 (L): -8.006 ----- -4.356 -0.802 0.552 -0.040 RESID 122 (R): -1.357 ----- 0.968 0.372 1.250 0.324 RESID 123 (H): 3.590 ----- 0.140 -0.096 1.063 1.062 RESID 124 (S): 2.123 ----- -0.413 0.269 0.169 -0.101 RESID 125 (Y): -1.342 ----- 3.745 0.473 0.209 1.354 RESID 126 (S): -3.624 ----- 0.881 0.658 0.871 -0.973 RESID 127 (G): 4.517 ----- 2.360 0.372 ----- -0.294 RESID 128 (M): 0.194 ----- -1.662 -1.172 1.661 0.040 RESID 129 (Y): 2.165 ----- -3.005 1.541 -0.131 0.369 RESID 130 (L): -1.783 ----- 0.160 -0.025 0.599 -0.743 RESID 131 (C): -0.344 ----- 4.592 -0.566 0.875 0.078 RESID 132 (C): -2.921 ----- -2.023 1.809 1.570 -0.104 RESID 133 (L): 3.760 ----- -3.598 0.278 -1.340 0.827 RESID 134 (S): -1.847 ----- 1.152 -0.199 1.215 -0.257 RESID 135 (T): -1.025 ----- -0.873 -0.173 0.383 -0.153 RESID 136 (S): -5.263 ----- -1.212 -4.420 0.721 -0.567 RESID 137 (R): 8.854 ----- 0.117 -0.228 0.285 0.939 RESID 138 (S): 11.322 ----- 1.381 3.298 -1.446 -0.165 RESID 140 (T): 3.190 ----- -1.013 1.354 -0.028 0.321 RESID 141 (D): 0.331 ----- -0.597 0.775 -1.512 0.164 RESID 142 (K): 1.110 ----- -0.647 0.946 -1.852 -0.056 RESID 143 (L): -1.275 ----- -0.593 -2.069 0.139 0.081 RESID 144 (A): 6.904 ----- 0.270 1.052 -0.721 0.224 RESID 145 (F): 2.108 ----- 1.632 -0.860 1.180 -0.031 RESID 146 (D): -0.315 ----- 1.076 -0.016 -0.782 -0.326 RESID 147 (V): -2.895 ----- -1.483 -0.634 2.191 -0.306 RESID 148 (G): -1.401 ----- 2.930 1.602 ----- -0.233 RESID 149 (L): 1.468 ----- -5.049 -0.412 -1.436 0.212 RESID 150 (Q): -1.423 ----- 1.232 -0.127 0.292 0.357 RESID 151 (E): -3.091 ----- -0.924 -0.006 1.036 0.302 RESID 152 (D): -0.553 ----- 0.288 -0.473 -0.403 -0.269 RESID 153 (T): 3.104 ----- 1.552 0.164 -0.250 -0.112 RESID 154 (T): -0.914 ----- 0.082 -0.550 0.663 0.090 RESID 155 (G): -6.031 ----- 2.236 -0.038 ----- -0.362 RESID 156 (E): -1.578 ----- -4.282 2.214 1.108 -0.112 RESID 157 (A): -4.870 ----- -0.801 0.051 0.798 -0.432 RESID 158 (C): 1.345 ----- 6.206 1.089 1.701 -0.237 RESID 165 (A): -5.427 ----- -1.109 -1.200 1.157 -0.408 RESID 166 (S): -1.491 ----- 2.798 -0.436 1.135 -0.010 RESID 167 (K): 1.777 ----- -2.140 -1.813 -1.129 -0.184 RESID 168 (Q): 0.130 ----- 0.833 0.441 0.277 0.084 RESID 169 (R): -2.557 ----- 0.619 -2.012 2.095 -0.695 RESID 170 (S): -0.355 ----- 0.589 0.157 -0.428 -0.111 RESID 171 (E): 0.627 ----- -4.094 1.581 -0.146 -0.045 RESID 172 (G): -1.553 ----- 3.131 0.518 ----- -0.372 RESID 173 (E): -1.618 ----- -2.776 -0.512 0.268 0.002 RESID 174 (K): -0.500 ----- -1.508 0.368 1.383 -0.228 RESID 175 (V): -2.205 ----- 1.083 1.054 -0.837 -0.712 RESID 176 (R): 0.447 ----- -1.202 2.346 -1.001 -0.798 RESID 177 (V): 0.894 ----- 0.279 0.859 0.120 0.277 RESID 179 (D): -0.890 ----- -1.398 -0.472 -0.978 -0.039 RESID 180 (D): -2.185 ----- -1.437 -0.870 1.376 -0.000 RESID 181 (L): -1.925 ----- -1.578 0.573 1.072 0.715 RESID 185 (S): -0.252 ----- 0.542 -2.206 -0.404 0.290 RESID 186 (V): 4.967 ----- 0.145 -0.036 -0.605 0.023 RESID 187 (S): -4.920 ----- 1.834 -0.611 -0.852 -1.130 RESID 188 (S): 1.464 ----- 2.955 0.977 2.655 0.404 RESID 189 (E): -0.013 ----- 0.251 0.622 -0.087 -0.425 RESID 190 (R): -0.671 ----- -2.248 -0.322 -0.493 -0.478 RESID 191 (Y): -2.782 ----- -2.979 -1.366 0.007 -0.069 RESID 192 (L): -1.001 ----- 0.687 2.852 0.778 -0.080 RESID 193 (H): 8.923 ----- 4.379 0.333 -0.211 1.333 RESID 194 (L): 0.903 ----- -4.831 0.200 1.028 0.106 RESID 195 (S): 0.189 ----- 1.432 0.272 0.299 0.124 RESID 196 (Y): -3.423 ----- -3.099 0.676 1.341 -0.180 RESID 197 (G): -0.989 ----- 1.900 1.363 ----- -0.164 RESID 200 (S): -2.295 ----- 0.459 0.059 0.222 -0.380 RESID 201 (W): 2.610 ----- -4.201 0.873 -0.678 0.112 RESID 202 (H): 2.661 ----- 0.170 0.547 -2.318 -0.030 RESID 203 (V): -1.020 ----- -1.709 -1.128 -0.123 -0.223 RESID 204 (D): 0.778 ----- -0.519 1.242 -2.057 0.849 RESID 205 (A): 0.233 ----- -3.484 -0.531 0.254 0.790 RESID 206 (A): 1.000 ----- 0.573 0.413 2.066 1.075 RESID 207 (F): 1.239 ----- 0.783 0.886 -0.464 0.516 RESID 208 (Q): 0.323 ----- -0.211 1.011 -0.280 -1.119 RESID 209 (Q): -4.969 ----- -2.429 -0.550 0.466 -0.234 RESID 210 (T): 2.543 ----- 3.374 0.979 2.727 -1.620 RESID 211 (L): -0.004 ----- -4.143 0.216 -0.641 -0.040 RESID 212 (W): -0.380 ----- -0.293 0.594 -1.699 0.267 RESID 213 (S): -0.661 ----- 1.808 -0.251 1.174 0.318 RESID 214 (V): -2.594 ----- -0.695 -0.121 1.858 -0.160 RESID 215 (A): -1.831 ----- 0.332 0.398 -0.325 0.193 DATA CS_STAT_INFO N RMS: 3.056 ppm Count: 175 Average Difference: -0.079 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.985 ppm Count: 175 Average Difference: 0.012 +/- 1.990 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 175 Average Difference: -0.186 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 163 Average Difference: -0.155 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 175 Average Difference: -0.039 +/- 0.474 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 13 (F): N 122.001 122.001 121.448 0.553 RESID 13 (F): C 174.608 174.608 175.912 -1.304 RESID 13 (F): CA 56.445 56.445 55.564 0.881 RESID 13 (F): CB 41.650 41.650 42.153 -0.503 RESID 13 (F): H 8.209 8.209 8.142 0.067 RESID 14 (L): N 122.475 122.475 123.405 -0.930 RESID 14 (L): C 175.630 175.630 176.010 -0.380 RESID 14 (L): CA 55.024 55.024 54.841 0.183 RESID 14 (L): CB 43.987 43.987 42.056 1.931 RESID 14 (L): H 8.264 8.264 8.965 -0.701 RESID 15 (R): N 121.510 121.510 122.724 -1.214 RESID 15 (R): C 175.630 175.630 177.218 -1.588 RESID 15 (R): CA 54.007 54.007 52.976 1.031 RESID 15 (R): CB 34.536 34.536 32.828 1.708 RESID 15 (R): H 8.653 8.653 8.186 0.467 RESID 16 (T): N 110.840 110.840 113.034 -2.194 RESID 16 (T): C 175.946 175.946 175.066 0.880 RESID 16 (T): CA 62.950 62.950 62.720 0.230 RESID 16 (T): CB 69.276 69.276 69.439 -0.163 RESID 16 (T): H 8.815 8.815 8.535 0.280 RESID 17 (D): N 114.036 114.036 117.375 -3.339 RESID 17 (D): C 175.686 175.686 175.176 0.510 RESID 17 (D): CA 57.735 57.735 57.053 0.682 RESID 17 (D): CB 39.928 39.928 40.388 -0.459 RESID 17 (D): H 9.241 9.241 8.768 0.473 RESID 18 (D): N 122.062 122.062 120.824 1.238 RESID 18 (D): C 175.946 175.946 175.892 0.054 RESID 18 (D): CA 56.214 56.214 54.729 1.485 RESID 18 (D): CB 40.985 40.985 41.515 -0.530 RESID 18 (D): H 8.035 8.035 7.581 0.454 RESID 19 (E): N 122.006 122.006 124.288 -2.282 RESID 19 (E): C 175.055 175.055 176.074 -1.019 RESID 19 (E): CA 55.262 55.262 56.509 -1.247 RESID 19 (E): CB 30.712 30.712 30.398 0.314 RESID 19 (E): H 8.274 8.274 8.628 -0.354 RESID 20 (V): N 118.214 118.214 121.387 -3.173 RESID 20 (V): C 176.855 176.855 173.713 3.142 RESID 20 (V): CA 59.054 59.054 58.922 0.132 RESID 20 (V): CB 36.780 36.780 36.182 0.598 RESID 20 (V): H 9.779 9.779 9.218 0.561 RESID 21 (V): N 115.443 115.443 113.834 1.609 RESID 21 (V): C 173.830 173.830 174.252 -0.422 RESID 21 (V): CA 60.308 60.308 59.334 0.974 RESID 21 (V): CB 34.625 34.625 34.872 -0.247 RESID 21 (V): H 8.167 8.167 8.377 -0.210 RESID 22 (L): N 128.072 128.072 127.231 0.841 RESID 22 (L): C 174.858 174.858 175.976 -1.118 RESID 22 (L): CA 55.656 55.656 54.280 1.376 RESID 22 (L): CB 42.545 42.545 42.441 0.104 RESID 22 (L): H 10.103 10.103 8.932 1.171 RESID 23 (Q): N 120.609 120.609 122.950 -2.341 RESID 23 (Q): C 175.500 175.500 175.231 0.269 RESID 23 (Q): CA 53.710 53.710 54.195 -0.485 RESID 23 (Q): CB 33.697 33.697 33.184 0.513 RESID 23 (Q): H 9.119 9.119 8.735 0.384 RESID 24 (C): N 118.659 118.659 120.008 -1.349 RESID 24 (C): C 174.443 174.443 173.941 0.502 RESID 24 (C): CA 55.261 55.261 55.859 -0.598 RESID 24 (C): CB 30.302 30.302 30.969 -0.667 RESID 24 (C): H 8.993 8.993 9.134 -0.141 RESID 25 (T): N 116.266 116.266 120.027 -3.761 RESID 25 (T): C 172.457 172.457 173.664 -1.207 RESID 25 (T): CA 61.858 61.858 63.091 -1.233 RESID 25 (T): CB 70.271 70.271 68.825 1.446 RESID 25 (T): H 8.480 8.480 8.620 -0.140 RESID 26 (A): N 129.739 129.739 130.934 -1.195 RESID 26 (A): C 172.717 172.717 175.080 -2.363 RESID 26 (A): CA 50.642 50.642 50.006 0.636 RESID 26 (A): CB 21.315 21.315 19.686 1.629 RESID 26 (A): H 8.590 8.590 8.611 -0.021 RESID 27 (T): N 116.574 116.574 118.780 -2.206 RESID 27 (T): C 173.181 173.181 173.796 -0.615 RESID 27 (T): CA 61.919 61.919 61.186 0.733 RESID 27 (T): CB 69.696 69.696 70.844 -1.148 RESID 27 (T): H 8.110 8.110 8.249 -0.139 RESID 28 (I): N 126.342 126.342 124.799 1.543 RESID 28 (I): C 173.793 173.793 174.479 -0.686 RESID 28 (I): CA 60.407 60.407 61.433 -1.026 RESID 28 (I): CB 39.536 39.536 40.427 -0.891 RESID 28 (I): H 8.483 8.483 8.903 -0.420 RESID 29 (H): N 126.364 126.364 125.979 0.385 RESID 29 (H): C 175.259 175.259 174.269 0.990 RESID 29 (H): CA 57.174 57.174 57.185 -0.011 RESID 29 (H): CB 28.029 28.029 28.303 -0.274 RESID 29 (H): H 9.110 9.110 8.386 0.724 RESID 31 (E): N 120.962 120.962 119.708 1.254 RESID 31 (E): C 175.575 175.575 174.248 1.327 RESID 31 (E): CA 55.394 55.394 55.504 -0.110 RESID 31 (E): CB 31.576 31.576 32.728 -1.152 RESID 31 (E): H 8.047 8.047 7.761 0.286 RESID 32 (Q): N 123.171 123.171 125.149 -1.978 RESID 32 (Q): C 175.185 175.185 174.587 0.598 RESID 32 (Q): CA 54.496 54.496 54.618 -0.122 RESID 32 (Q): CB 30.054 30.054 31.741 -1.687 RESID 32 (Q): H 8.646 8.646 8.719 -0.073 RESID 33 (Q): N 123.530 123.530 120.541 2.989 RESID 33 (Q): C 175.667 175.667 173.518 2.149 RESID 33 (Q): CA 54.616 54.616 54.847 -0.231 RESID 33 (Q): CB 31.748 31.748 32.276 -0.528 RESID 33 (Q): H 8.839 8.839 8.794 0.045 RESID 34 (K): N 124.601 124.601 120.583 4.018 RESID 34 (K): C 173.812 173.812 174.907 -1.095 RESID 34 (K): CA 55.755 55.755 55.148 0.608 RESID 34 (K): CB 32.712 32.712 35.647 -2.935 RESID 34 (K): H 8.589 8.589 8.517 0.072 RESID 35 (L): N 126.071 126.071 121.908 4.163 RESID 35 (L): C 175.445 175.445 175.785 -0.340 RESID 35 (L): CA 53.347 53.347 52.790 0.557 RESID 35 (L): CB 44.943 44.943 46.181 -1.238 RESID 35 (L): H 8.794 8.794 8.362 0.432 RESID 36 (C): N 118.373 118.373 118.780 -0.407 RESID 36 (C): C 176.057 176.057 175.400 0.657 RESID 36 (C): CA 57.174 57.174 55.358 1.816 RESID 36 (C): CB 30.306 30.306 28.815 1.491 RESID 36 (C): H 9.042 9.042 8.845 0.197 RESID 37 (L): N 129.256 129.256 126.099 3.157 RESID 37 (L): C 174.090 174.090 175.305 -1.215 RESID 37 (L): CA 56.349 56.349 55.603 0.746 RESID 37 (L): CB 42.689 42.689 41.955 0.734 RESID 37 (L): H 8.811 8.811 8.841 -0.030 RESID 38 (A): N 127.229 127.229 128.415 -1.186 RESID 38 (A): C 174.517 174.517 175.156 -0.639 RESID 38 (A): CA 50.609 50.609 49.458 1.151 RESID 38 (A): CB 24.141 24.141 22.232 1.909 RESID 38 (A): H 8.879 8.879 8.616 0.263 RESID 39 (A): N 117.076 117.076 119.973 -2.897 RESID 39 (A): C 174.665 174.665 174.738 -0.073 RESID 39 (A): CA 51.500 51.500 51.668 -0.168 RESID 39 (A): CB 20.996 20.996 21.407 -0.411 RESID 39 (A): H 6.837 6.837 7.691 -0.854 RESID 40 (E): N 119.966 119.966 118.687 1.279 RESID 40 (E): C 176.205 176.205 175.854 0.351 RESID 40 (E): CA 55.950 55.950 54.897 1.053 RESID 40 (E): CB 31.836 31.836 32.327 -0.491 RESID 40 (E): H 8.413 8.413 8.504 -0.091 RESID 41 (G): N 108.646 108.646 108.432 0.214 RESID 41 (G): C 176.892 176.892 173.429 3.463 RESID 41 (G): CA 45.628 45.628 45.535 0.093 RESID 41 (G): H 8.463 8.463 8.581 -0.118 RESID 43 (G): N 109.557 109.557 112.638 -3.081 RESID 43 (G): C 176.465 176.465 174.440 2.025 RESID 43 (G): CA 45.397 45.397 45.395 0.002 RESID 43 (G): H 8.510 8.510 7.755 0.755 RESID 44 (N): N 116.850 116.850 122.310 -5.460 RESID 44 (N): C 173.830 173.830 175.324 -1.494 RESID 44 (N): CA 54.184 54.184 52.611 1.573 RESID 44 (N): CB 38.252 38.252 38.187 0.065 RESID 44 (N): H 8.028 8.028 8.708 -0.680 RESID 45 (R): N 118.226 118.226 115.853 2.373 RESID 45 (R): C 174.072 174.072 174.281 -0.209 RESID 45 (R): CA 56.077 56.077 57.154 -1.077 RESID 45 (R): CB 31.231 31.231 27.359 3.872 RESID 45 (R): H 7.759 7.759 7.510 0.249 RESID 46 (L): N 124.643 124.643 119.107 5.536 RESID 46 (L): C 176.447 176.447 177.059 -0.612 RESID 46 (L): CA 54.667 54.667 54.040 0.627 RESID 46 (L): CB 42.605 42.605 43.004 -0.399 RESID 46 (L): H 8.695 8.695 7.703 0.992 RESID 47 (C): N 119.241 119.241 121.288 -2.047 RESID 47 (C): C 176.651 176.651 174.984 1.667 RESID 47 (C): CA 55.885 55.885 59.369 -3.484 RESID 47 (C): CB 31.112 31.112 26.753 4.359 RESID 47 (C): H 9.007 9.007 8.557 0.450 RESID 48 (F): N 114.081 114.081 118.528 -4.447 RESID 48 (F): C 170.342 170.342 173.086 -2.744 RESID 48 (F): CA 57.405 57.405 55.826 1.579 RESID 48 (F): CB 43.263 43.263 40.320 2.943 RESID 48 (F): H 8.647 8.647 8.507 0.140 RESID 49 (L): N 122.287 122.287 119.123 3.164 RESID 49 (L): C 176.236 176.236 176.148 0.088 RESID 49 (L): CA 53.285 53.285 53.770 -0.485 RESID 49 (L): CB 42.907 42.907 45.695 -2.788 RESID 49 (L): H 9.108 9.108 8.839 0.269 RESID 50 (E): N 123.206 123.206 122.657 0.549 RESID 50 (E): C 177.671 177.671 175.344 2.327 RESID 50 (E): CA 57.084 57.084 54.823 2.261 RESID 50 (E): CB 30.123 30.123 33.035 -2.912 RESID 50 (E): H 8.834 8.834 8.539 0.295 RESID 51 (S): N 118.500 118.500 120.005 -1.505 RESID 51 (S): C 176.706 176.706 175.001 1.705 RESID 51 (S): CA 58.560 58.560 57.851 0.709 RESID 51 (S): CB 63.979 63.979 64.006 -0.027 RESID 51 (S): H 8.461 8.461 8.785 -0.324 RESID 52 (T): N 116.205 116.205 115.113 1.092 RESID 52 (T): C 174.808 174.808 175.434 -0.626 RESID 52 (T): CA 61.891 61.891 60.187 1.704 RESID 52 (T): CB 70.076 70.076 70.931 -0.856 RESID 52 (T): H 8.199 8.199 8.273 -0.074 RESID 65 (C): N 117.553 117.553 119.815 -2.262 RESID 65 (C): C 176.948 176.948 174.135 2.813 RESID 65 (C): CA 57.900 57.900 57.406 0.494 RESID 65 (C): CB 30.290 30.290 26.283 4.007 RESID 65 (C): H 7.539 7.539 7.548 -0.009 RESID 66 (T): N 113.614 113.614 118.083 -4.469 RESID 66 (T): C 180.325 180.325 173.416 6.909 RESID 66 (T): CA 63.399 63.399 63.334 0.064 RESID 66 (T): CB 69.281 69.281 69.409 -0.128 RESID 66 (T): H 6.851 6.851 7.352 -0.501 RESID 67 (F): N 126.248 126.248 125.592 0.656 RESID 67 (F): C 174.424 174.424 173.920 0.504 RESID 67 (F): CA 56.184 56.184 56.929 -0.745 RESID 67 (F): CB 43.291 43.291 44.238 -0.947 RESID 67 (F): H 9.603 9.603 9.354 0.249 RESID 68 (V): N 121.310 121.310 119.286 2.024 RESID 68 (V): C 173.719 173.719 175.652 -1.933 RESID 68 (V): CA 60.935 60.935 60.936 -0.001 RESID 68 (V): CB 34.522 34.522 33.839 0.683 RESID 68 (V): H 9.968 9.968 8.662 1.306 RESID 69 (L): N 127.011 127.011 128.807 -1.796 RESID 69 (L): C 177.152 177.152 177.964 -0.812 RESID 69 (L): CA 53.083 53.083 54.574 -1.491 RESID 69 (L): CB 39.652 39.652 39.315 0.337 RESID 69 (L): H 8.135 8.135 8.528 -0.393 RESID 70 (E): N 129.683 129.683 121.888 7.795 RESID 70 (E): C 174.869 174.869 176.972 -2.103 RESID 70 (E): CA 59.747 59.747 59.220 0.527 RESID 70 (E): CB 31.291 31.291 29.918 1.373 RESID 70 (E): H 8.654 8.654 8.362 0.292 RESID 71 (Q): N 110.287 110.287 116.834 -6.547 RESID 71 (Q): C 176.094 176.094 174.968 1.126 RESID 71 (Q): CA 54.030 54.030 54.472 -0.442 RESID 71 (Q): CB 33.112 33.112 32.836 0.276 RESID 71 (Q): H 7.318 7.318 7.630 -0.312 RESID 72 (S): N 116.205 116.205 117.719 -1.514 RESID 72 (S): C 174.035 174.035 173.281 0.754 RESID 72 (S): CA 58.132 58.132 58.486 -0.354 RESID 72 (S): CB 64.295 64.295 63.471 0.824 RESID 72 (S): H 8.380 8.380 8.806 -0.426 RESID 73 (L): N 127.858 127.858 125.553 2.305 RESID 73 (L): C 173.701 173.701 175.637 -1.936 RESID 73 (L): CA 53.347 53.347 53.441 -0.094 RESID 73 (L): CB 45.926 45.926 45.262 0.664 RESID 73 (L): H 9.532 9.532 8.870 0.662 RESID 74 (S): N 115.724 115.724 115.148 0.576 RESID 74 (S): C 177.541 177.541 175.688 1.853 RESID 74 (S): CA 57.905 57.905 58.584 -0.679 RESID 74 (S): CB 63.901 63.901 63.318 0.583 RESID 74 (S): H 8.240 8.240 8.136 0.104 RESID 75 (V): N 122.994 122.994 124.795 -1.801 RESID 75 (V): C 174.610 174.610 177.570 -2.960 RESID 75 (V): CA 67.104 67.104 67.313 -0.209 RESID 75 (V): CB 30.953 30.953 31.358 -0.405 RESID 75 (V): H 9.056 9.056 8.992 0.064 RESID 76 (R): N 119.193 119.193 120.903 -1.710 RESID 76 (R): C 178.228 178.228 178.343 -0.115 RESID 76 (R): CA 59.087 59.087 59.586 -0.499 RESID 76 (R): CB 29.280 29.280 29.509 -0.229 RESID 76 (R): H 8.137 8.137 8.491 -0.354 RESID 77 (A): N 122.977 122.977 120.393 2.584 RESID 77 (A): C 178.506 178.506 179.852 -1.346 RESID 77 (A): CA 54.926 54.926 54.813 0.113 RESID 77 (A): CB 18.231 18.231 18.153 0.078 RESID 77 (A): H 7.699 7.699 8.121 -0.422 RESID 78 (L): N 121.115 121.115 120.118 0.997 RESID 78 (L): C 180.640 180.640 178.412 2.228 RESID 78 (L): CA 57.985 57.985 57.318 0.667 RESID 78 (L): CB 40.522 40.522 41.298 -0.776 RESID 78 (L): H 8.303 8.303 8.206 0.097 RESID 79 (Q): N 116.873 116.873 117.435 -0.562 RESID 79 (Q): C 177.875 177.875 178.451 -0.576 RESID 79 (Q): CA 59.069 59.069 59.132 -0.063 RESID 79 (Q): CB 27.254 27.254 28.378 -1.124 RESID 79 (Q): H 8.390 8.390 8.239 0.151 RESID 80 (E): N 120.455 120.455 120.853 -0.398 RESID 80 (E): C 179.749 179.749 178.849 0.900 RESID 80 (E): CA 59.413 59.413 59.278 0.135 RESID 80 (E): CB 29.142 29.142 29.463 -0.321 RESID 80 (E): H 7.942 7.942 7.960 -0.018 RESID 81 (M): N 120.541 120.541 118.460 2.081 RESID 81 (M): C 178.599 178.599 178.936 -0.337 RESID 81 (M): CA 59.665 59.665 59.341 0.324 RESID 81 (M): CB 32.534 32.534 32.873 -0.339 RESID 81 (M): H 7.870 7.870 7.959 -0.089 RESID 82 (L): N 119.662 119.662 118.576 1.086 RESID 82 (L): C 179.638 179.638 179.026 0.612 RESID 82 (L): CA 57.669 57.669 57.145 0.524 RESID 82 (L): CB 40.783 40.783 41.636 -0.853 RESID 82 (L): H 8.488 8.488 7.891 0.597 RESID 83 (A): N 120.827 120.827 121.079 -0.252 RESID 83 (A): C 179.323 179.323 179.117 0.206 RESID 83 (A): CA 54.073 54.073 54.794 -0.721 RESID 83 (A): CB 18.326 18.326 18.461 -0.135 RESID 83 (A): H 7.704 7.704 8.030 -0.326 RESID 84 (N): N 115.853 115.853 113.991 1.862 RESID 84 (N): C 178.944 178.944 175.954 2.990 RESID 84 (N): CA 54.167 54.167 55.253 -1.086 RESID 84 (N): CB 39.465 39.465 38.783 0.682 RESID 84 (N): H 7.729 7.729 7.918 -0.189 RESID 85 (T): N 112.611 112.611 108.801 3.810 RESID 85 (T): C 175.569 175.569 175.345 0.224 RESID 85 (T): CA 63.086 63.086 63.559 -0.473 RESID 85 (T): CB 70.071 70.071 68.405 1.666 RESID 85 (T): H 7.698 7.698 7.279 0.419 RESID 86 (V): N 121.812 121.812 119.555 2.257 RESID 86 (V): C 174.573 174.573 176.446 -1.873 RESID 86 (V): CA 62.811 62.811 64.516 -1.705 RESID 86 (V): CB 32.730 32.730 31.979 0.751 RESID 86 (V): H 7.874 7.874 7.277 0.597 RESID 87 (E): N 124.330 124.330 120.798 3.532 RESID 87 (E): C 176.280 176.280 175.450 0.830 RESID 87 (E): CA 56.877 56.877 55.060 1.817 RESID 87 (E): CB 29.852 29.852 30.614 -0.762 RESID 87 (E): H 8.403 8.403 7.760 0.643 RESID 88 (K): N 122.065 122.065 126.524 -4.459 RESID 88 (K): C 176.966 176.966 175.772 1.194 RESID 88 (K): CA 56.799 56.799 56.009 0.790 RESID 88 (K): CB 32.597 32.597 33.111 -0.514 RESID 88 (K): H 8.330 8.330 8.576 -0.246 RESID 89 (S): N 116.192 116.192 117.419 -1.227 RESID 89 (S): C 176.865 176.865 173.732 3.133 RESID 89 (S): CA 59.008 59.008 57.321 1.687 RESID 89 (S): CB 63.765 63.765 64.292 -0.527 RESID 89 (S): H 8.247 8.247 8.302 -0.055 RESID 90 (E): N 122.006 122.006 121.058 0.948 RESID 90 (E): C 174.702 174.702 177.340 -2.638 RESID 90 (E): CA 57.231 57.231 57.351 -0.120 RESID 90 (E): CB 29.442 29.442 29.877 -0.435 RESID 90 (E): H 8.560 8.560 8.714 -0.154 RESID 91 (G): N 110.052 110.052 110.180 -0.128 RESID 91 (G): C 177.170 177.170 174.061 3.109 RESID 91 (G): CA 45.634 45.634 44.635 0.999 RESID 91 (G): H 8.358 8.358 8.585 -0.227 RESID 92 (Q): N 120.053 120.053 116.573 3.480 RESID 92 (Q): C 173.905 173.905 176.053 -2.148 RESID 92 (Q): CA 55.261 55.261 56.764 -1.503 RESID 92 (Q): CB 29.573 29.573 27.881 1.692 RESID 92 (Q): H 8.075 8.075 7.560 0.515 RESID 93 (V): N 123.434 123.434 115.224 8.210 RESID 93 (V): C 175.667 175.667 175.852 -0.185 RESID 93 (V): CA 62.914 62.914 64.782 -1.868 RESID 93 (V): CB 32.629 32.629 32.072 0.557 RESID 93 (V): H 8.370 8.370 8.185 0.185 RESID 94 (D): N 125.761 125.761 121.888 3.873 RESID 94 (D): C 175.704 175.704 176.212 -0.508 RESID 94 (D): CA 53.743 53.743 54.594 -0.851 RESID 94 (D): CB 40.771 40.771 39.479 1.292 RESID 94 (D): H 8.550 8.550 8.628 -0.078 RESID 95 (V): N 125.064 125.064 116.616 8.448 RESID 95 (V): C 176.465 176.465 176.539 -0.074 RESID 95 (V): CA 65.487 65.487 63.353 2.134 RESID 95 (V): CB 31.773 31.773 31.934 -0.161 RESID 95 (V): H 8.300 8.300 7.569 0.731 RESID 96 (E): N 120.880 120.880 122.047 -1.167 RESID 96 (E): C 177.523 177.523 177.716 -0.193 RESID 96 (E): CA 59.157 59.157 58.868 0.289 RESID 96 (E): CB 28.575 28.575 29.222 -0.647 RESID 96 (E): H 8.297 8.297 8.707 -0.410 RESID 97 (K): N 121.943 121.943 119.214 2.729 RESID 97 (K): C 179.434 179.434 178.738 0.696 RESID 97 (K): CA 59.186 59.186 57.987 1.199 RESID 97 (K): CB 32.036 32.036 32.723 -0.687 RESID 97 (K): H 7.979 7.979 8.091 -0.112 RESID 98 (W): N 121.420 121.420 122.044 -0.624 RESID 98 (W): C 178.673 178.673 177.111 1.562 RESID 98 (W): CA 60.176 60.176 60.595 -0.419 RESID 98 (W): CB 29.340 29.340 29.297 0.043 RESID 98 (W): H 8.202 8.202 8.716 -0.514 RESID 99 (K): N 118.236 118.236 118.781 -0.545 RESID 99 (K): C 177.374 177.374 178.775 -1.401 RESID 99 (K): CA 59.812 59.812 59.771 0.041 RESID 99 (K): CB 32.042 32.042 31.531 0.511 RESID 99 (K): H 8.346 8.346 8.434 -0.088 RESID 100 (F): N 120.365 120.365 120.517 -0.152 RESID 100 (F): C 179.193 179.193 177.239 1.954 RESID 100 (F): CA 60.902 60.902 60.915 -0.013 RESID 100 (F): CB 38.875 38.875 39.228 -0.353 RESID 100 (F): H 7.916 7.916 7.586 0.330 RESID 101 (M): N 121.837 121.837 121.060 0.777 RESID 101 (M): C 178.172 178.172 178.107 0.065 RESID 101 (M): CA 58.625 58.625 57.807 0.818 RESID 101 (M): CB 32.081 32.081 31.954 0.127 RESID 101 (M): H 8.393 8.393 8.180 0.213 RESID 102 (M): N 119.901 119.901 118.224 1.677 RESID 102 (M): C 178.655 178.655 177.937 0.718 RESID 102 (M): CA 57.867 57.867 57.921 -0.054 RESID 102 (M): CB 32.414 32.414 31.374 1.040 RESID 102 (M): H 8.174 8.174 8.066 0.108 RESID 103 (K): N 120.555 120.555 119.393 1.162 RESID 103 (K): C 177.857 177.857 178.711 -0.854 RESID 103 (K): CA 58.592 58.592 59.844 -1.252 RESID 103 (K): CB 31.816 31.816 32.189 -0.373 RESID 103 (K): H 7.899 7.899 7.984 -0.085 RESID 104 (T): N 115.450 115.450 112.808 2.642 RESID 104 (T): C 179.267 179.267 176.350 2.917 RESID 104 (T): CA 64.914 64.914 65.389 -0.475 RESID 104 (T): CB 69.103 69.103 67.978 1.125 RESID 104 (T): H 7.895 7.895 7.848 0.047 RESID 105 (A): N 124.862 124.862 122.816 2.046 RESID 105 (A): C 176.057 176.057 179.326 -3.269 RESID 105 (A): CA 54.106 54.106 54.547 -0.441 RESID 105 (A): CB 18.493 18.493 17.895 0.598 RESID 105 (A): H 7.896 7.896 7.720 0.176 RESID 106 (Q): N 117.285 117.285 117.690 -0.405 RESID 106 (Q): C 178.655 178.655 178.349 0.306 RESID 106 (Q): CA 56.913 56.913 57.556 -0.643 RESID 106 (Q): CB 29.148 29.148 29.174 -0.026 RESID 106 (Q): H 7.944 7.944 7.922 0.022 RESID 107 (G): N 107.494 107.494 107.163 0.331 RESID 107 (G): C 177.597 177.597 175.217 2.380 RESID 107 (G): CA 45.975 45.975 45.893 0.082 RESID 107 (G): H 7.852 7.852 7.973 -0.121 RESID 108 (G): N 109.642 109.642 110.209 -0.567 RESID 108 (G): C 174.740 174.740 174.186 0.554 RESID 108 (G): CA 45.151 45.151 46.089 -0.938 RESID 108 (G): H 8.313 8.313 8.238 0.075 RESID 109 (G): N 108.058 108.058 107.868 0.190 RESID 109 (G): C 174.313 174.313 173.011 1.302 RESID 109 (G): CA 44.659 44.659 44.447 0.213 RESID 109 (G): H 8.059 8.059 7.715 0.344 RESID 110 (H): N 118.432 118.432 118.414 0.018 RESID 110 (H): C 173.348 173.348 175.184 -1.836 RESID 110 (H): CA 55.590 55.590 56.033 -0.443 RESID 110 (H): CB 28.502 28.502 31.162 -2.660 RESID 110 (H): H 8.261 8.261 8.226 0.035 RESID 111 (R): N 122.052 122.052 118.040 4.012 RESID 111 (R): C 174.908 174.908 174.964 -0.056 RESID 111 (R): CA 55.233 55.233 55.151 0.082 RESID 111 (R): CB 31.125 31.125 32.567 -1.442 RESID 111 (R): H 8.597 8.597 8.775 -0.178 RESID 112 (T): N 120.248 120.248 117.802 2.446 RESID 112 (T): C 176.447 176.447 174.528 1.919 RESID 112 (T): CA 63.723 63.723 62.797 0.926 RESID 112 (T): CB 68.984 68.984 69.483 -0.499 RESID 112 (T): H 8.577 8.577 8.374 0.202 RESID 113 (L): N 130.382 130.382 126.537 3.845 RESID 113 (L): C 174.294 174.294 175.386 -1.092 RESID 113 (L): CA 56.791 56.791 54.975 1.816 RESID 113 (L): CB 41.705 41.705 42.675 -0.970 RESID 113 (L): H 8.515 8.515 8.829 -0.314 RESID 114 (L): N 118.829 118.829 122.076 -3.247 RESID 114 (L): C 175.278 175.278 176.624 -1.346 RESID 114 (L): CA 51.667 51.667 52.557 -0.890 RESID 114 (L): CB 42.454 42.454 44.237 -1.783 RESID 114 (L): H 6.454 6.454 8.126 -1.672 RESID 115 (Y): N 119.059 119.059 121.481 -2.422 RESID 115 (Y): C 177.152 177.152 177.203 -0.051 RESID 115 (Y): CA 62.452 62.452 60.712 1.740 RESID 115 (Y): CB 38.058 38.058 37.823 0.235 RESID 115 (Y): H 8.797 8.797 8.727 0.070 RESID 116 (G): N 115.795 115.795 113.556 2.239 RESID 116 (G): C 178.061 178.061 173.854 4.207 RESID 116 (G): CA 45.100 45.100 45.022 0.078 RESID 116 (G): H 9.672 9.672 9.063 0.609 RESID 117 (H): N 122.193 122.193 121.457 0.736 RESID 117 (H): C 175.463 175.463 173.814 1.649 RESID 117 (H): CA 56.119 56.119 55.704 0.415 RESID 117 (H): CB 32.293 32.293 30.377 1.917 RESID 117 (H): H 8.113 8.113 7.874 0.239 RESID 118 (A): N 120.893 120.893 126.574 -5.681 RESID 118 (A): C 173.775 173.775 176.138 -2.363 RESID 118 (A): CA 50.378 50.378 51.437 -1.059 RESID 118 (A): CB 21.646 21.646 19.577 2.069 RESID 118 (A): H 9.458 9.458 8.965 0.493 RESID 120 (L): N 119.631 119.631 123.948 -4.317 RESID 120 (L): C 173.367 173.367 174.747 -1.380 RESID 120 (L): CA 56.217 56.217 52.874 3.343 RESID 120 (L): CB 39.519 39.519 44.053 -4.534 RESID 120 (L): H 8.746 8.746 8.245 0.501 RESID 121 (L): N 118.900 118.900 126.977 -8.077 RESID 121 (L): C 171.400 171.400 175.739 -4.339 RESID 121 (L): CA 52.852 52.852 53.681 -0.829 RESID 121 (L): CB 43.452 43.452 42.797 0.655 RESID 121 (L): H 8.590 8.590 8.575 0.015 RESID 122 (R): N 123.588 123.588 124.996 -1.408 RESID 122 (R): C 176.465 176.465 175.467 0.998 RESID 122 (R): CA 54.403 54.403 54.054 0.348 RESID 122 (R): CB 32.897 32.897 31.660 1.237 RESID 122 (R): H 9.077 9.077 8.800 0.277 RESID 123 (H): N 131.440 131.440 127.684 3.756 RESID 123 (H): C 175.704 175.704 175.658 0.046 RESID 123 (H): CA 56.637 56.637 56.798 -0.161 RESID 123 (H): CB 31.261 31.261 30.117 1.144 RESID 123 (H): H 9.622 9.622 8.552 1.070 RESID 124 (S): N 127.024 127.024 124.482 2.542 RESID 124 (S): C 175.686 175.686 175.855 -0.169 RESID 124 (S): CA 62.010 62.010 61.804 0.206 RESID 124 (S): CB 62.912 62.912 62.835 0.077 RESID 124 (S): H 7.840 7.840 7.820 0.020 RESID 125 (Y): N 119.708 119.708 120.894 -1.186 RESID 125 (Y): C 180.696 180.696 177.079 3.617 RESID 125 (Y): CA 60.903 60.903 60.629 0.274 RESID 125 (Y): CB 38.744 38.744 38.559 0.185 RESID 125 (Y): H 8.746 8.746 7.397 1.349 RESID 126 (S): N 110.333 110.333 112.048 -1.715 RESID 126 (S): C 176.543 176.543 175.831 0.712 RESID 126 (S): CA 59.366 59.366 59.427 -0.061 RESID 126 (S): CB 65.282 65.282 64.769 0.513 RESID 126 (S): H 7.004 7.004 8.054 -1.050 RESID 127 (G): N 113.322 113.322 109.346 3.976 RESID 127 (G): C 176.428 176.428 174.336 2.092 RESID 127 (G): CA 46.064 46.064 45.775 0.289 RESID 127 (G): H 8.181 8.181 8.439 -0.258 RESID 128 (M): N 118.598 118.598 118.949 -0.351 RESID 128 (M): C 173.200 173.200 175.051 -1.851 RESID 128 (M): CA 55.429 55.429 56.308 -0.879 RESID 128 (M): CB 35.988 35.988 34.450 1.538 RESID 128 (M): H 7.551 7.551 7.451 0.100 RESID 129 (Y): N 116.715 116.715 114.476 2.239 RESID 129 (Y): C 172.884 172.884 175.870 -2.986 RESID 129 (Y): CA 58.658 58.658 57.181 1.477 RESID 129 (Y): CB 40.914 40.914 41.159 -0.245 RESID 129 (Y): H 8.923 8.923 8.490 0.433 RESID 130 (L): N 123.061 123.061 124.972 -1.911 RESID 130 (L): C 176.677 176.677 175.875 0.802 RESID 130 (L): CA 56.311 56.311 56.259 0.052 RESID 130 (L): CB 42.909 42.909 42.511 0.398 RESID 130 (L): H 8.236 8.236 9.044 -0.808 RESID 131 (C): N 126.618 126.618 126.234 0.384 RESID 131 (C): C 177.616 177.616 172.999 4.617 RESID 131 (C): CA 57.028 57.028 56.756 0.272 RESID 131 (C): CB 32.339 32.339 30.592 1.747 RESID 131 (C): H 9.516 9.516 9.385 0.131 RESID 132 (C): N 124.860 124.860 127.163 -2.303 RESID 132 (C): C 172.309 172.309 174.365 -2.056 RESID 132 (C): CA 59.436 59.436 57.267 2.169 RESID 132 (C): CB 27.383 27.383 25.860 1.523 RESID 132 (C): H 8.142 8.142 8.180 -0.038 RESID 133 (L): N 131.382 131.382 127.322 4.060 RESID 133 (L): C 174.035 174.035 177.348 -3.313 RESID 133 (L): CA 54.799 54.799 55.136 -0.337 RESID 133 (L): CB 41.109 41.109 42.672 -1.563 RESID 133 (L): H 9.008 9.008 8.145 0.863 RESID 134 (S): N 112.103 112.103 113.101 -0.998 RESID 134 (S): C 175.519 175.519 174.355 1.164 RESID 134 (S): CA 58.320 58.320 59.068 -0.748 RESID 134 (S): CB 63.979 63.979 63.129 0.850 RESID 134 (S): H 8.229 8.229 8.484 -0.255 RESID 135 (T): N 111.693 111.693 112.660 -0.967 RESID 135 (T): C 174.535 174.535 175.404 -0.869 RESID 135 (T): CA 60.703 60.703 60.516 0.187 RESID 135 (T): CB 70.624 70.624 70.968 -0.344 RESID 135 (T): H 7.292 7.292 7.278 0.014 RESID 136 (S): N 117.260 117.260 123.566 -6.306 RESID 136 (S): C 173.478 173.478 175.271 -1.793 RESID 136 (S): CA 57.537 57.537 60.894 -3.357 RESID 136 (S): CB 64.593 64.593 63.969 0.624 RESID 136 (S): H 8.544 8.544 9.071 -0.527 RESID 137 (R): N 124.804 124.804 117.928 6.876 RESID 137 (R): C 175.000 175.000 175.659 -0.659 RESID 137 (R): CA 56.922 56.922 56.827 0.095 RESID 137 (R): CB 30.733 30.733 30.596 0.137 RESID 137 (R): H 9.231 9.231 8.050 1.181 RESID 138 (S): N 126.225 126.225 114.220 12.005 RESID 138 (S): C 175.871 175.871 174.746 1.125 RESID 138 (S): CA 61.891 61.891 58.561 3.330 RESID 138 (S): CB 62.730 62.730 64.859 -2.129 RESID 138 (S): H 7.891 7.891 8.295 -0.404 RESID 140 (T): N 114.799 114.799 119.025 -4.226 RESID 140 (T): C 173.756 173.756 174.633 -0.877 RESID 140 (T): CA 62.895 62.895 65.173 -2.278 RESID 140 (T): CB 69.332 69.332 69.333 -0.001 RESID 140 (T): H 8.168 8.168 8.324 -0.156 RESID 141 (D): N 121.772 121.772 116.499 5.273 RESID 141 (D): C 174.795 174.795 175.462 -0.667 RESID 141 (D): CA 54.001 54.001 54.578 -0.577 RESID 141 (D): CB 40.914 40.914 41.279 -0.365 RESID 141 (D): H 8.049 8.049 8.384 -0.335 RESID 142 (K): N 121.585 121.585 118.010 3.575 RESID 142 (K): C 176.274 176.274 176.169 0.105 RESID 142 (K): CA 57.106 57.106 56.231 0.875 RESID 142 (K): CB 31.369 31.369 33.495 -2.126 RESID 142 (K): H 8.376 8.376 7.791 0.585 RESID 143 (L): N 119.604 119.604 119.217 0.387 RESID 143 (L): C 176.798 176.798 176.369 0.429 RESID 143 (L): CA 55.261 55.261 56.953 -1.692 RESID 143 (L): CB 41.487 41.487 40.951 0.536 RESID 143 (L): H 8.262 8.262 8.622 -0.360 RESID 144 (A): N 123.881 123.881 119.277 4.604 RESID 144 (A): C 176.410 176.410 176.266 0.144 RESID 144 (A): CA 51.335 51.335 50.606 0.729 RESID 144 (A): CB 20.924 20.924 21.306 -0.382 RESID 144 (A): H 7.614 7.614 7.692 -0.078 RESID 145 (F): N 120.083 120.083 118.397 1.686 RESID 145 (F): C 176.948 176.948 175.781 1.167 RESID 145 (F): CA 55.872 55.872 56.305 -0.433 RESID 145 (F): CB 42.468 42.468 40.971 1.497 RESID 145 (F): H 8.647 8.647 8.731 -0.084 RESID 146 (D): N 119.893 119.893 120.313 -0.420 RESID 146 (D): C 175.519 175.519 174.484 1.035 RESID 146 (D): CA 54.679 54.679 54.918 -0.239 RESID 146 (D): CB 42.169 42.169 42.816 -0.647 RESID 146 (D): H 8.692 8.692 9.118 -0.426 RESID 147 (V): N 118.800 118.800 121.678 -2.878 RESID 147 (V): C 174.053 174.053 175.574 -1.521 RESID 147 (V): CA 60.671 60.671 61.319 -0.648 RESID 147 (V): CB 35.326 35.326 33.120 2.206 RESID 147 (V): H 8.224 8.224 8.548 -0.324 RESID 148 (G): N 113.226 113.226 114.612 -1.386 RESID 148 (G): C 175.141 175.141 172.188 2.953 RESID 148 (G): CA 45.384 45.384 43.754 1.630 RESID 148 (G): H 8.594 8.594 8.754 -0.160 RESID 149 (L): N 120.880 120.880 119.394 1.486 RESID 149 (L): C 170.973 170.973 175.303 -4.330 RESID 149 (L): CA 53.299 53.299 53.676 -0.377 RESID 149 (L): CB 43.938 43.938 45.429 -1.491 RESID 149 (L): H 8.303 8.303 8.146 0.157 RESID 150 (Q): N 118.978 118.978 119.871 -0.893 RESID 150 (Q): C 177.133 177.133 175.758 1.375 RESID 150 (Q): CA 54.723 54.723 54.983 -0.260 RESID 150 (Q): CB 32.690 32.690 32.373 0.317 RESID 150 (Q): H 9.115 9.115 8.639 0.476 RESID 151 (E): N 121.344 121.344 124.377 -3.033 RESID 151 (E): C 175.333 175.333 176.271 -0.938 RESID 151 (E): CA 59.140 59.140 59.249 -0.109 RESID 151 (E): CB 30.735 30.735 29.671 1.064 RESID 151 (E): H 9.142 9.142 8.847 0.295 RESID 152 (D): N 117.494 117.494 116.333 1.161 RESID 152 (D): C 176.391 176.391 176.075 0.316 RESID 152 (D): CA 54.139 54.139 54.026 0.113 RESID 152 (D): CB 41.920 41.920 41.980 -0.060 RESID 152 (D): H 8.023 8.023 8.075 -0.052 RESID 153 (T): N 111.969 111.969 106.644 5.325 RESID 153 (T): C 175.964 175.964 174.982 0.982 RESID 153 (T): CA 61.894 61.894 62.404 -0.510 RESID 153 (T): CB 68.903 68.903 69.087 -0.184 RESID 153 (T): H 7.985 7.985 8.158 -0.173 RESID 154 (T): N 113.978 113.978 114.437 -0.459 RESID 154 (T): C 175.000 175.000 175.237 -0.237 RESID 154 (T): CA 62.359 62.359 63.677 -1.318 RESID 154 (T): CB 69.210 69.210 68.644 0.566 RESID 154 (T): H 7.790 7.790 7.713 0.077 RESID 155 (G): N 108.411 108.411 114.360 -5.949 RESID 155 (G): C 174.702 174.702 172.391 2.311 RESID 155 (G): CA 44.737 44.737 44.680 0.057 RESID 155 (G): H 7.639 7.639 7.870 -0.231 RESID 156 (E): N 118.666 118.666 119.360 -0.694 RESID 156 (E): C 173.571 173.571 177.964 -4.393 RESID 156 (E): CA 59.352 59.352 56.911 2.441 RESID 156 (E): CB 31.248 31.248 30.242 1.006 RESID 156 (E): H 8.606 8.606 8.703 -0.097 RESID 157 (A): N 118.664 118.664 123.790 -5.126 RESID 157 (A): C 177.727 177.727 178.427 -0.700 RESID 157 (A): CA 55.063 55.063 54.526 0.537 RESID 157 (A): CB 18.856 18.856 18.262 0.594 RESID 157 (A): H 8.159 8.159 8.456 -0.297 RESID 158 (C): N 114.681 114.681 114.913 -0.232 RESID 158 (C): C 179.972 179.972 173.685 6.287 RESID 158 (C): CA 57.585 57.585 59.044 -1.458 RESID 158 (C): CB 27.977 27.977 26.626 1.351 RESID 158 (C): H 7.973 7.973 8.236 -0.263 RESID 165 (A): N 122.416 122.416 127.937 -5.521 RESID 165 (A): C 176.743 176.743 177.610 -0.867 RESID 165 (A): CA 52.390 52.390 53.752 -1.362 RESID 165 (A): CB 20.486 20.486 19.355 1.131 RESID 165 (A): H 8.190 8.190 8.595 -0.405 RESID 166 (S): N 111.681 111.681 113.193 -1.512 RESID 166 (S): C 176.876 176.876 174.196 2.680 RESID 166 (S): CA 56.863 56.863 57.281 -0.417 RESID 166 (S): CB 65.738 65.738 64.925 0.813 RESID 166 (S): H 7.690 7.690 7.788 -0.098 RESID 167 (K): N 121.655 121.655 119.072 2.583 RESID 167 (K): C 175.241 175.241 176.485 -1.244 RESID 167 (K): CA 55.297 55.297 57.228 -1.931 RESID 167 (K): CB 31.364 31.364 32.352 -0.988 RESID 167 (K): H 8.230 8.230 8.508 -0.278 RESID 168 (Q): N 117.832 117.832 117.302 0.530 RESID 168 (Q): C 176.836 176.836 176.264 0.572 RESID 168 (Q): CA 57.366 57.366 56.420 0.946 RESID 168 (Q): CB 28.979 28.979 28.872 0.107 RESID 168 (Q): H 8.134 8.134 8.226 -0.092 RESID 169 (R): N 117.052 117.052 120.852 -3.800 RESID 169 (R): C 175.946 175.946 175.096 0.850 RESID 169 (R): CA 52.885 52.885 54.728 -1.843 RESID 169 (R): CB 32.795 32.795 30.878 1.917 RESID 169 (R): H 7.209 7.209 7.820 -0.611 RESID 170 (S): N 114.335 114.335 114.021 0.314 RESID 170 (S): C 174.387 174.387 173.634 0.753 RESID 170 (S): CA 56.976 56.976 56.048 0.928 RESID 170 (S): CB 66.348 66.348 65.698 0.649 RESID 170 (S): H 8.279 8.279 8.357 -0.078 RESID 171 (E): N 121.428 121.428 122.508 -1.080 RESID 171 (E): C 173.293 173.293 177.135 -3.842 RESID 171 (E): CA 58.658 58.658 56.974 1.684 RESID 171 (E): CB 28.693 28.693 28.836 -0.143 RESID 171 (E): H 8.540 8.540 8.552 -0.012 RESID 172 (G): N 113.162 113.162 114.700 -1.538 RESID 172 (G): C 177.504 177.504 174.385 3.119 RESID 172 (G): CA 45.452 45.452 44.928 0.524 RESID 172 (G): H 8.676 8.676 9.082 -0.406 RESID 173 (E): N 119.545 119.545 121.178 -1.633 RESID 173 (E): C 173.311 173.311 176.111 -2.800 RESID 173 (E): CA 55.689 55.689 56.289 -0.600 RESID 173 (E): CB 31.204 31.204 30.895 0.308 RESID 173 (E): H 7.805 7.805 7.797 0.008 RESID 174 (K): N 120.834 120.834 121.392 -0.558 RESID 174 (K): C 175.352 175.352 176.683 -1.331 RESID 174 (K): CA 57.207 57.207 56.769 0.438 RESID 174 (K): CB 34.185 34.185 32.790 1.395 RESID 174 (K): H 8.215 8.215 8.438 -0.223 RESID 175 (V): N 122.529 122.529 123.907 -1.378 RESID 175 (V): C 176.595 176.595 175.717 0.878 RESID 175 (V): CA 63.046 63.046 61.315 1.731 RESID 175 (V): CB 31.265 31.265 31.370 -0.105 RESID 175 (V): H 7.914 7.914 8.563 -0.649 RESID 176 (R): N 127.622 127.622 127.297 0.325 RESID 176 (R): C 175.742 175.742 176.725 -0.983 RESID 176 (R): CA 55.767 55.767 53.520 2.247 RESID 176 (R): CB 30.480 30.480 31.544 -1.064 RESID 176 (R): H 7.570 7.570 9.103 -1.533 RESID 177 (V): N 122.521 122.521 121.861 0.660 RESID 177 (V): C 177.523 177.523 177.406 0.117 RESID 177 (V): CA 65.322 65.322 64.022 1.300 RESID 177 (V): CB 31.431 31.431 30.415 1.016 RESID 177 (V): H 8.276 8.276 7.979 0.297 RESID 179 (D): N 122.577 122.577 123.464 -0.887 RESID 179 (D): C 174.554 174.554 175.897 -1.343 RESID 179 (D): CA 54.687 54.687 55.197 -0.510 RESID 179 (D): CB 40.417 40.417 41.424 -1.007 RESID 179 (D): H 7.848 7.848 7.930 -0.082 RESID 180 (D): N 121.916 121.916 123.886 -1.970 RESID 180 (D): C 174.610 174.610 176.075 -1.465 RESID 180 (D): CA 54.379 54.379 55.233 -0.854 RESID 180 (D): CB 42.178 42.178 40.846 1.332 RESID 180 (D): H 8.521 8.521 8.493 0.028 RESID 181 (L): N 121.499 121.499 123.343 -1.844 RESID 181 (L): C 175.166 175.166 176.763 -1.597 RESID 181 (L): CA 54.379 54.379 53.777 0.602 RESID 181 (L): CB 45.395 45.395 44.389 1.006 RESID 181 (L): H 9.782 9.782 9.025 0.757 RESID 185 (S): N 122.939 122.939 123.248 -0.309 RESID 185 (S): C 175.871 175.871 175.128 0.743 RESID 185 (S): CA 57.514 57.514 58.960 -1.446 RESID 185 (S): CB 62.772 62.772 63.323 -0.551 RESID 185 (S): H 9.183 9.183 8.981 0.202 RESID 186 (V): N 131.799 131.799 126.510 5.289 RESID 186 (V): C 177.226 177.226 176.945 0.281 RESID 186 (V): CA 65.883 65.883 65.348 0.535 RESID 186 (V): CB 31.190 31.190 31.291 -0.101 RESID 186 (V): H 8.285 8.285 8.157 0.128 RESID 187 (S): N 110.228 110.228 115.235 -5.007 RESID 187 (S): C 177.077 177.077 175.447 1.630 RESID 187 (S): CA 60.200 60.200 60.939 -0.739 RESID 187 (S): CB 62.264 62.264 63.562 -1.298 RESID 187 (S): H 7.000 7.000 7.841 -0.841 RESID 188 (S): N 115.022 115.022 116.050 -1.028 RESID 188 (S): C 176.632 176.632 172.922 3.710 RESID 188 (S): CA 58.889 58.889 58.058 0.831 RESID 188 (S): CB 66.818 66.818 63.907 2.910 RESID 188 (S): H 7.886 7.886 7.434 0.452 RESID 189 (E): N 118.477 118.477 118.769 -0.292 RESID 189 (E): C 175.000 175.000 174.392 0.608 RESID 189 (E): CA 58.562 58.562 57.873 0.689 RESID 189 (E): CB 27.420 27.420 27.795 -0.375 RESID 189 (E): H 7.929 7.929 8.146 -0.217 RESID 190 (R): N 116.828 116.828 116.952 -0.124 RESID 190 (R): C 173.868 173.868 176.004 -2.136 RESID 190 (R): CA 54.238 54.238 54.491 -0.253 RESID 190 (R): CB 32.141 32.141 32.790 -0.649 RESID 190 (R): H 6.723 6.723 7.296 -0.573 RESID 191 (Y): N 118.733 118.733 121.581 -2.848 RESID 191 (Y): C 174.368 174.368 177.364 -2.996 RESID 191 (Y): CA 57.405 57.405 58.828 -1.423 RESID 191 (Y): CB 39.444 39.444 39.424 0.020 RESID 191 (Y): H 8.912 8.912 8.980 -0.068 RESID 192 (L): N 123.460 123.460 124.333 -0.873 RESID 192 (L): C 176.753 176.753 176.040 0.713 RESID 192 (L): CA 57.061 57.061 54.196 2.865 RESID 192 (L): CB 41.351 41.351 40.545 0.806 RESID 192 (L): H 8.836 8.836 8.890 -0.054 RESID 193 (H): N 134.195 134.195 125.200 8.995 RESID 193 (H): C 178.766 178.766 174.437 4.329 RESID 193 (H): CA 56.349 56.349 56.107 0.242 RESID 193 (H): CB 31.613 31.613 31.778 -0.165 RESID 193 (H): H 10.227 10.227 8.924 1.303 RESID 194 (L): N 128.500 128.500 127.489 1.011 RESID 194 (L): C 170.268 170.268 175.191 -4.923 RESID 194 (L): CA 54.139 54.139 53.537 0.602 RESID 194 (L): CB 44.036 44.036 43.453 0.583 RESID 194 (L): H 7.784 7.784 7.608 0.176 RESID 195 (S): N 122.195 122.195 122.380 -0.185 RESID 195 (S): C 174.740 174.740 173.648 1.092 RESID 195 (S): CA 56.814 56.814 57.020 -0.206 RESID 195 (S): CB 66.260 66.260 66.068 0.192 RESID 195 (S): H 9.042 9.042 8.847 0.195 RESID 196 (Y): N 124.809 124.809 126.196 -1.387 RESID 196 (Y): C 172.439 172.439 175.751 -3.312 RESID 196 (Y): CA 57.019 57.019 56.679 0.340 RESID 196 (Y): CB 39.817 39.817 38.208 1.609 RESID 196 (Y): H 8.657 8.657 8.877 -0.220 RESID 197 (G): N 114.111 114.111 115.113 -1.002 RESID 197 (G): C 176.113 176.113 174.281 1.832 RESID 197 (G): CA 45.492 45.492 44.077 1.415 RESID 197 (G): H 8.030 8.030 8.222 -0.192 RESID 200 (S): N 113.158 113.158 115.155 -1.997 RESID 200 (S): C 172.661 172.661 171.647 1.014 RESID 200 (S): CA 56.890 56.890 56.276 0.613 RESID 200 (S): CB 65.522 65.522 65.233 0.289 RESID 200 (S): H 6.893 6.893 7.301 -0.408 RESID 201 (W): N 122.521 122.521 119.942 2.579 RESID 201 (W): C 171.813 171.813 175.885 -4.072 RESID 201 (W): CA 56.990 56.990 56.015 0.975 RESID 201 (W): CB 31.501 31.501 32.137 -0.636 RESID 201 (W): H 8.243 8.243 8.148 0.095 RESID 202 (H): N 121.171 121.171 118.553 2.618 RESID 202 (H): C 173.805 173.805 173.659 0.146 RESID 202 (H): CA 55.169 55.169 54.597 0.572 RESID 202 (H): CB 32.254 32.254 34.555 -2.301 RESID 202 (H): H 9.383 9.383 9.414 -0.031 RESID 203 (V): N 119.943 119.943 120.796 -0.853 RESID 203 (V): C 172.439 172.439 174.103 -1.664 RESID 203 (V): CA 58.683 58.683 59.829 -1.146 RESID 203 (V): CB 33.957 33.957 34.106 -0.149 RESID 203 (V): H 8.649 8.649 8.879 -0.230 RESID 204 (D): N 127.907 127.907 127.038 0.869 RESID 204 (D): C 173.162 173.162 173.701 -0.539 RESID 204 (D): CA 53.545 53.545 52.389 1.156 RESID 204 (D): CB 42.169 42.169 44.238 -2.069 RESID 204 (D): H 9.822 9.822 8.989 0.833 RESID 205 (A): N 121.047 121.047 120.973 0.074 RESID 205 (A): C 172.754 172.754 176.164 -3.410 RESID 205 (A): CA 50.147 50.147 50.781 -0.634 RESID 205 (A): CB 19.642 19.642 19.332 0.310 RESID 205 (A): H 9.176 9.176 8.456 0.720 RESID 206 (A): N 127.318 127.318 126.364 0.954 RESID 206 (A): C 176.465 176.465 175.930 0.535 RESID 206 (A): CA 50.609 50.609 50.178 0.430 RESID 206 (A): CB 23.819 23.819 21.869 1.950 RESID 206 (A): H 9.088 9.088 8.034 1.054 RESID 207 (F): N 117.878 117.878 116.556 1.322 RESID 207 (F): C 176.576 176.576 175.768 0.808 RESID 207 (F): CA 59.714 59.714 58.961 0.753 RESID 207 (F): CB 38.239 38.239 38.724 -0.485 RESID 207 (F): H 8.953 8.953 8.435 0.518 RESID 208 (Q): N 117.531 117.531 116.816 0.715 RESID 208 (Q): C 175.166 175.166 175.600 -0.434 RESID 208 (Q): CA 55.096 55.096 53.904 1.192 RESID 208 (Q): CB 30.437 30.437 29.949 0.488 RESID 208 (Q): H 6.613 6.613 7.718 -1.105 RESID 209 (Q): N 117.318 117.318 122.062 -4.744 RESID 209 (Q): C 173.162 173.162 175.660 -2.498 RESID 209 (Q): CA 56.217 56.217 56.674 -0.457 RESID 209 (Q): CB 29.912 29.912 29.445 0.467 RESID 209 (Q): H 8.108 8.108 8.298 -0.190 RESID 210 (T): N 116.616 116.616 113.878 2.738 RESID 210 (T): C 176.150 176.150 172.610 3.540 RESID 210 (T): CA 62.848 62.848 61.922 0.926 RESID 210 (T): CB 73.244 73.244 70.493 2.751 RESID 210 (T): H 6.641 6.641 8.251 -1.610 RESID 211 (L): N 126.776 126.776 126.868 -0.092 RESID 211 (L): C 171.418 171.418 175.591 -4.173 RESID 211 (L): CA 55.012 55.012 54.747 0.265 RESID 211 (L): CB 41.627 41.627 42.222 -0.595 RESID 211 (L): H 8.418 8.418 8.454 -0.036 RESID 212 (W): N 124.678 124.678 125.143 -0.465 RESID 212 (W): C 175.742 175.742 175.883 -0.141 RESID 212 (W): CA 56.052 56.052 55.783 0.269 RESID 212 (W): CB 31.169 31.169 33.066 -1.897 RESID 212 (W): H 9.462 9.462 9.182 0.280 RESID 213 (S): N 118.197 118.197 118.122 0.075 RESID 213 (S): C 175.575 175.575 173.576 1.999 RESID 213 (S): CA 57.141 57.141 57.870 -0.729 RESID 213 (S): CB 64.800 64.800 64.248 0.552 RESID 213 (S): H 9.642 9.642 9.360 0.282 RESID 214 (V): N 125.581 125.581 128.021 -2.440 RESID 214 (V): C 174.183 174.183 174.691 -0.508 RESID 214 (V): CA 61.398 61.398 62.025 -0.627 RESID 214 (V): CB 32.502 32.502 31.799 0.703 RESID 214 (V): H 8.433 8.433 8.792 -0.359 RESID 215 (A): N 130.074 130.074 131.430 -1.356 RESID 215 (A): C 174.647 174.647 174.246 0.401 RESID 215 (A): CA 49.058 49.058 48.493 0.565 RESID 215 (A): CB 20.299 20.299 20.576 -0.277 RESID 215 (A): H 8.572 8.572 8.398 0.174 N HA C CA CB H RESID 14 (L): -0.930 ----- -0.380 0.183 1.931 -0.701 RESID 15 (R): -1.214 ----- -1.588 1.031 1.708 0.467 RESID 16 (T): -2.194 ----- 0.880 0.230 -0.163 0.280 RESID 17 (D): -3.339 ----- 0.510 0.682 -0.459 0.473 RESID 18 (D): 1.238 ----- 0.054 1.485 -0.530 0.454 RESID 19 (E): -2.282 ----- -1.019 -1.247 0.314 -0.354 RESID 20 (V): -3.173 ----- 3.142 0.132 0.598 0.561 RESID 21 (V): 1.609 ----- -0.422 0.974 -0.247 -0.210 RESID 22 (L): 0.841 ----- -1.118 1.376 0.104 1.171 RESID 23 (Q): -2.341 ----- 0.269 -0.485 0.513 0.384 RESID 24 (C): -1.349 ----- 0.502 -0.598 -0.667 -0.141 RESID 25 (T): -3.761 ----- -1.207 -1.233 1.446 -0.140 RESID 26 (A): -1.195 ----- -2.363 0.636 1.629 -0.021 RESID 27 (T): -2.206 ----- -0.615 0.733 -1.148 -0.139 RESID 28 (I): 1.543 ----- -0.686 -1.026 -0.891 -0.420 RESID 29 (H): 0.385 ----- 0.990 -0.011 -0.274 0.724 RESID 31 (E): 1.254 ----- 1.327 -0.110 -1.152 0.286 RESID 32 (Q): -1.978 ----- 0.598 -0.122 -1.687 -0.073 RESID 33 (Q): 2.989 ----- 2.149 -0.231 -0.528 0.045 RESID 34 (K): 4.018 ----- -1.095 0.608 -2.935 0.072 RESID 35 (L): 4.163 ----- -0.340 0.557 -1.238 0.432 RESID 36 (C): -0.407 ----- 0.657 1.816 1.491 0.197 RESID 37 (L): 3.157 ----- -1.215 0.746 0.734 -0.030 RESID 38 (A): -1.186 ----- -0.639 1.151 1.909 0.263 RESID 39 (A): -2.897 ----- -0.073 -0.168 -0.411 -0.854 RESID 40 (E): 1.279 ----- 0.351 1.053 -0.491 -0.091 RESID 41 (G): 0.214 ----- 3.463 0.093 ----- -0.118 RESID 43 (G): -3.081 ----- 2.025 0.002 ----- 0.755 RESID 44 (N): -5.460 ----- -1.494 1.573 0.065 -0.680 RESID 45 (R): 2.373 ----- -0.209 -1.077 3.872 0.249 RESID 46 (L): 5.536 ----- -0.612 0.627 -0.399 0.992 RESID 47 (C): -2.047 ----- 1.667 -3.484 4.359 0.450 RESID 48 (F): -4.447 ----- -2.744 1.579 2.943 0.140 RESID 49 (L): 3.164 ----- 0.088 -0.485 -2.788 0.269 RESID 50 (E): 0.549 ----- 2.327 2.261 -2.912 0.295 RESID 51 (S): -1.505 ----- 1.705 0.709 -0.027 -0.324 RESID 52 (T): 1.092 ----- -0.626 1.704 -0.856 -0.074 RESID 65 (C): -2.262 ----- 2.813 0.494 4.007 -0.009 RESID 66 (T): -4.469 ----- 6.909 0.064 -0.128 -0.501 RESID 67 (F): 0.656 ----- 0.504 -0.745 -0.947 0.249 RESID 68 (V): 2.024 ----- -1.933 -0.001 0.683 1.306 RESID 69 (L): -1.796 ----- -0.812 -1.491 0.337 -0.393 RESID 70 (E): 7.795 ----- -2.103 0.527 1.373 0.292 RESID 71 (Q): -6.547 ----- 1.126 -0.442 0.276 -0.312 RESID 72 (S): -1.514 ----- 0.754 -0.354 0.824 -0.426 RESID 73 (L): 2.305 ----- -1.936 -0.094 0.664 0.662 RESID 74 (S): 0.576 ----- 1.853 -0.679 0.583 0.104 RESID 75 (V): -1.801 ----- -2.960 -0.209 -0.405 0.064 RESID 76 (R): -1.710 ----- -0.115 -0.499 -0.229 -0.354 RESID 77 (A): 2.584 ----- -1.346 0.113 0.078 -0.422 RESID 78 (L): 0.997 ----- 2.228 0.667 -0.776 0.097 RESID 79 (Q): -0.562 ----- -0.576 -0.063 -1.124 0.151 RESID 80 (E): -0.398 ----- 0.900 0.135 -0.321 -0.018 RESID 81 (M): 2.081 ----- -0.337 0.324 -0.339 -0.089 RESID 82 (L): 1.086 ----- 0.612 0.524 -0.853 0.597 RESID 83 (A): -0.252 ----- 0.206 -0.721 -0.135 -0.326 RESID 84 (N): 1.862 ----- 2.990 -1.086 0.682 -0.189 RESID 85 (T): 3.810 ----- 0.224 -0.473 1.666 0.419 RESID 86 (V): 2.257 ----- -1.873 -1.705 0.751 0.597 RESID 87 (E): 3.532 ----- 0.830 1.817 -0.762 0.643 RESID 88 (K): -4.459 ----- 1.194 0.790 -0.514 -0.246 RESID 89 (S): -1.227 ----- 3.133 1.687 -0.527 -0.055 RESID 90 (E): 0.948 ----- -2.638 -0.120 -0.435 -0.154 RESID 91 (G): -0.128 ----- 3.109 0.999 ----- -0.227 RESID 92 (Q): 3.480 ----- -2.148 -1.503 1.692 0.515 RESID 93 (V): 8.210 ----- -0.185 -1.868 0.557 0.185 RESID 94 (D): 3.873 ----- -0.508 -0.851 1.292 -0.078 RESID 95 (V): 8.448 ----- -0.074 2.134 -0.161 0.731 RESID 96 (E): -1.167 ----- -0.193 0.289 -0.647 -0.410 RESID 97 (K): 2.729 ----- 0.696 1.199 -0.687 -0.112 RESID 98 (W): -0.624 ----- 1.562 -0.419 0.043 -0.514 RESID 99 (K): -0.545 ----- -1.401 0.041 0.511 -0.088 RESID 100 (F): -0.152 ----- 1.954 -0.013 -0.353 0.330 RESID 101 (M): 0.777 ----- 0.065 0.818 0.127 0.213 RESID 102 (M): 1.677 ----- 0.718 -0.054 1.040 0.108 RESID 103 (K): 1.162 ----- -0.854 -1.252 -0.373 -0.085 RESID 104 (T): 2.642 ----- 2.917 -0.475 1.125 0.047 RESID 105 (A): 2.046 ----- -3.269 -0.441 0.598 0.176 RESID 106 (Q): -0.405 ----- 0.306 -0.643 -0.026 0.022 RESID 107 (G): 0.331 ----- 2.380 0.082 ----- -0.121 RESID 108 (G): -0.567 ----- 0.554 -0.938 ----- 0.075 RESID 109 (G): 0.190 ----- 1.302 0.213 ----- 0.344 RESID 110 (H): 0.018 ----- -1.836 -0.443 -2.660 0.035 RESID 111 (R): 4.012 ----- -0.056 0.082 -1.442 -0.178 RESID 112 (T): 2.446 ----- 1.919 0.926 -0.499 0.202 RESID 113 (L): 3.845 ----- -1.092 1.816 -0.970 -0.314 RESID 114 (L): -3.247 ----- -1.346 -0.890 -1.783 -1.672 RESID 115 (Y): -2.422 ----- -0.051 1.740 0.235 0.070 RESID 116 (G): 2.239 ----- 4.207 0.078 ----- 0.609 RESID 117 (H): 0.736 ----- 1.649 0.415 1.917 0.239 RESID 118 (A): -5.681 ----- -2.363 -1.059 2.069 0.493 RESID 120 (L): -4.317 ----- -1.380 3.343 -4.534 0.501 RESID 121 (L): -8.077 ----- -4.339 -0.829 0.655 0.015 RESID 122 (R): -1.408 ----- 0.998 0.348 1.237 0.277 RESID 123 (H): 3.756 ----- 0.046 -0.161 1.144 1.070 RESID 124 (S): 2.542 ----- -0.169 0.206 0.077 0.020 RESID 125 (Y): -1.186 ----- 3.617 0.274 0.185 1.349 RESID 126 (S): -1.715 ----- 0.712 -0.061 0.513 -1.050 RESID 127 (G): 3.976 ----- 2.092 0.289 ----- -0.258 RESID 128 (M): -0.351 ----- -1.851 -0.879 1.538 0.100 RESID 129 (Y): 2.239 ----- -2.986 1.477 -0.245 0.433 RESID 130 (L): -1.911 ----- 0.802 0.052 0.398 -0.808 RESID 131 (C): 0.384 ----- 4.617 0.272 1.747 0.131 RESID 132 (C): -2.303 ----- -2.056 2.169 1.523 -0.038 RESID 133 (L): 4.060 ----- -3.313 -0.337 -1.563 0.863 RESID 134 (S): -0.998 ----- 1.164 -0.748 0.850 -0.255 RESID 135 (T): -0.967 ----- -0.869 0.187 -0.344 0.014 RESID 136 (S): -6.306 ----- -1.793 -3.357 0.624 -0.527 RESID 137 (R): 6.876 ----- -0.659 0.095 0.137 1.181 RESID 138 (S): 12.005 ----- 1.125 3.330 -2.129 -0.404 RESID 140 (T): -4.226 ----- -0.877 -2.278 -0.001 -0.156 RESID 141 (D): 5.273 ----- -0.667 -0.577 -0.365 -0.335 RESID 142 (K): 3.575 ----- 0.105 0.875 -2.126 0.585 RESID 143 (L): 0.387 ----- 0.429 -1.692 0.536 -0.360 RESID 144 (A): 4.604 ----- 0.144 0.729 -0.382 -0.078 RESID 145 (F): 1.686 ----- 1.167 -0.433 1.497 -0.084 RESID 146 (D): -0.420 ----- 1.035 -0.239 -0.647 -0.426 RESID 147 (V): -2.878 ----- -1.521 -0.648 2.206 -0.324 RESID 148 (G): -1.386 ----- 2.953 1.630 ----- -0.160 RESID 149 (L): 1.486 ----- -4.330 -0.377 -1.491 0.157 RESID 150 (Q): -0.893 ----- 1.375 -0.260 0.317 0.476 RESID 151 (E): -3.033 ----- -0.938 -0.109 1.064 0.295 RESID 152 (D): 1.161 ----- 0.316 0.113 -0.060 -0.052 RESID 153 (T): 5.325 ----- 0.982 -0.510 -0.184 -0.173 RESID 154 (T): -0.459 ----- -0.237 -1.318 0.566 0.077 RESID 155 (G): -5.949 ----- 2.311 0.057 ----- -0.231 RESID 156 (E): -0.694 ----- -4.393 2.441 1.006 -0.097 RESID 157 (A): -5.126 ----- -0.700 0.537 0.594 -0.297 RESID 158 (C): -0.232 ----- 6.287 -1.458 1.351 -0.263 RESID 165 (A): -5.521 ----- -0.867 -1.362 1.131 -0.405 RESID 166 (S): -1.512 ----- 2.680 -0.417 0.813 -0.098 RESID 167 (K): 2.583 ----- -1.244 -1.931 -0.988 -0.278 RESID 168 (Q): 0.530 ----- 0.572 0.946 0.107 -0.092 RESID 169 (R): -3.800 ----- 0.850 -1.843 1.917 -0.611 RESID 170 (S): 0.314 ----- 0.753 0.928 0.649 -0.078 RESID 171 (E): -1.080 ----- -3.842 1.684 -0.143 -0.012 RESID 172 (G): -1.538 ----- 3.119 0.524 ----- -0.406 RESID 173 (E): -1.633 ----- -2.800 -0.600 0.308 0.008 RESID 174 (K): -0.558 ----- -1.331 0.438 1.395 -0.223 RESID 175 (V): -1.378 ----- 0.878 1.731 -0.105 -0.649 RESID 176 (R): 0.325 ----- -0.983 2.247 -1.064 -1.533 RESID 177 (V): 0.660 ----- 0.117 1.300 1.016 0.297 RESID 179 (D): -0.887 ----- -1.343 -0.510 -1.007 -0.082 RESID 180 (D): -1.970 ----- -1.465 -0.854 1.332 0.028 RESID 181 (L): -1.844 ----- -1.597 0.602 1.006 0.757 RESID 185 (S): -0.309 ----- 0.743 -1.446 -0.551 0.202 RESID 186 (V): 5.289 ----- 0.281 0.535 -0.101 0.128 RESID 187 (S): -5.007 ----- 1.630 -0.739 -1.298 -0.841 RESID 188 (S): -1.028 ----- 3.710 0.831 2.910 0.452 RESID 189 (E): -0.292 ----- 0.608 0.689 -0.375 -0.217 RESID 190 (R): -0.124 ----- -2.136 -0.253 -0.649 -0.573 RESID 191 (Y): -2.848 ----- -2.996 -1.423 0.020 -0.068 RESID 192 (L): -0.873 ----- 0.713 2.865 0.806 -0.054 RESID 193 (H): 8.995 ----- 4.329 0.242 -0.165 1.303 RESID 194 (L): 1.011 ----- -4.923 0.602 0.583 0.176 RESID 195 (S): -0.185 ----- 1.092 -0.206 0.192 0.195 RESID 196 (Y): -1.387 ----- -3.312 0.340 1.609 -0.220 RESID 197 (G): -1.002 ----- 1.832 1.415 ----- -0.192 RESID 200 (S): -1.997 ----- 1.014 0.613 0.289 -0.408 RESID 201 (W): 2.579 ----- -4.072 0.975 -0.636 0.095 RESID 202 (H): 2.618 ----- 0.146 0.572 -2.301 -0.031 RESID 203 (V): -0.853 ----- -1.664 -1.146 -0.149 -0.230 RESID 204 (D): 0.869 ----- -0.539 1.156 -2.069 0.833 RESID 205 (A): 0.074 ----- -3.410 -0.634 0.310 0.720 RESID 206 (A): 0.954 ----- 0.535 0.430 1.950 1.054 RESID 207 (F): 1.322 ----- 0.808 0.753 -0.485 0.518 RESID 208 (Q): 0.715 ----- -0.434 1.192 0.488 -1.105 RESID 209 (Q): -4.744 ----- -2.498 -0.457 0.467 -0.190 RESID 210 (T): 2.738 ----- 3.540 0.926 2.751 -1.610 RESID 211 (L): -0.092 ----- -4.173 0.265 -0.595 -0.036 RESID 212 (W): -0.465 ----- -0.141 0.269 -1.897 0.280 RESID 213 (S): 0.075 ----- 1.999 -0.729 0.552 0.282 RESID 214 (V): -2.440 ----- -0.508 -0.627 0.703 -0.359 RESID 215 (A): -1.356 ----- 0.401 0.565 -0.277 0.174 DATA CS_STAT_INFO N RMS: 3.047 ppm Count: 175 Average Difference: -0.102 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.002 ppm Count: 175 Average Difference: -0.033 +/- 2.007 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 175 Average Difference: -0.135 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 163 Average Difference: -0.144 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 175 Average Difference: -0.029 +/- 0.490 ppm