For BMRB entry 19413: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.348 0.423 RESID 0 (N): CA 53.288 53.288 53.887 -0.599 RESID 0 (N): CB 38.921 38.921 38.607 0.314 RESID 1 (A): N 125.275 125.275 120.059 5.216 RESID 1 (A): HA 4.319 4.319 3.846 0.473 RESID 1 (A): CA 52.033 52.033 53.689 -1.656 RESID 1 (A): CB 19.124 19.124 18.307 0.817 RESID 1 (A): H 8.441 8.441 8.918 -0.477 RESID 2 (Q): N 121.120 121.120 117.218 3.902 RESID 2 (Q): HA 4.479 4.479 4.551 -0.072 RESID 2 (Q): CA 55.413 55.413 55.750 -0.337 RESID 2 (Q): CB 29.494 29.494 31.300 -1.806 RESID 2 (Q): H 8.334 8.334 8.054 0.280 RESID 3 (I): N 120.380 120.380 119.144 1.236 RESID 3 (I): HA 4.411 4.411 4.800 -0.389 RESID 3 (I): CA 60.793 60.793 59.163 1.630 RESID 3 (I): CB 39.691 39.691 41.026 -1.335 RESID 3 (I): H 8.197 8.197 8.350 -0.153 RESID 4 (T): N 120.223 120.223 116.521 3.702 RESID 4 (T): HA 4.566 4.566 4.658 -0.092 RESID 4 (T): CA 61.500 61.500 61.450 0.050 RESID 4 (T): CB 71.727 71.727 71.918 -0.191 RESID 4 (T): H 9.119 9.119 8.967 0.152 RESID 5 (D): N 128.193 128.193 124.784 3.409 RESID 5 (D): HA 3.146 3.146 3.107 0.039 RESID 5 (D): CA 55.349 55.349 54.306 1.043 RESID 5 (D): CB 41.001 41.001 39.415 1.586 RESID 5 (D): H 8.510 8.510 8.628 -0.118 RESID 6 (G): N 117.400 117.400 114.896 2.504 RESID 6 (G): CA 44.982 44.982 45.059 -0.076 RESID 6 (G): H 8.608 8.608 8.745 -0.137 RESID 7 (K): N 122.122 122.122 120.773 1.349 RESID 7 (K): HA 4.602 4.602 4.536 0.066 RESID 7 (K): CA 56.664 56.664 56.781 -0.117 RESID 7 (K): CB 31.763 31.763 33.573 -1.810 RESID 7 (K): H 8.131 8.131 7.756 0.375 RESID 8 (Q): N 115.920 115.920 116.127 -0.207 RESID 8 (Q): HA 4.129 4.129 4.578 -0.449 RESID 8 (Q): CA 59.067 59.067 57.688 1.379 RESID 8 (Q): CB 27.086 27.086 29.920 -2.834 RESID 8 (Q): H 8.548 8.548 8.141 0.407 RESID 9 (Y): N 112.118 112.118 113.971 -1.853 RESID 9 (Y): HA 5.118 5.118 5.479 -0.361 RESID 9 (Y): CA 54.738 54.738 55.661 -0.923 RESID 9 (Y): CB 41.177 41.177 41.451 -0.274 RESID 9 (Y): H 7.572 7.572 7.452 0.120 RESID 10 (I): N 119.488 119.488 118.575 0.913 RESID 10 (I): HA 4.581 4.581 4.592 -0.011 RESID 10 (I): CA 58.998 58.998 58.352 0.646 RESID 10 (I): CB 42.003 42.003 41.650 0.353 RESID 10 (I): H 9.365 9.365 9.223 0.142 RESID 11 (T): N 126.054 126.054 117.845 8.209 RESID 11 (T): HA 4.837 4.837 4.745 0.091 RESID 11 (T): CA 63.376 63.376 62.414 0.962 RESID 11 (T): CB 68.487 68.487 69.370 -0.882 RESID 11 (T): H 9.153 9.153 8.251 0.902 RESID 12 (L): N 129.370 129.370 123.407 5.963 RESID 12 (L): HA 4.249 4.249 4.147 0.102 RESID 12 (L): CA 55.286 55.286 55.353 -0.067 RESID 12 (L): CB 41.506 41.506 42.325 -0.819 RESID 12 (L): H 8.636 8.636 8.362 0.274 RESID 13 (D): N 122.179 122.179 121.392 0.787 RESID 13 (D): HA 4.438 4.438 4.438 0.000 RESID 13 (D): CA 55.724 55.724 55.976 -0.252 RESID 13 (D): CB 40.885 40.885 41.300 -0.415 RESID 13 (D): H 8.494 8.494 8.694 -0.200 RESID 14 (K): N 119.361 119.361 119.451 -0.090 RESID 14 (K): HA 4.762 4.762 4.741 0.021 RESID 14 (K): CA 52.487 52.487 53.502 -1.015 RESID 14 (K): CB 32.903 32.903 33.734 -0.831 RESID 14 (K): H 7.714 7.714 8.211 -0.497 RESID 15 (P): HA 4.603 4.603 4.420 0.183 RESID 15 (P): CA 62.261 62.261 62.893 -0.632 RESID 15 (P): CB 32.697 32.697 31.233 1.464 RESID 16 (I): HA 4.362 4.362 4.321 0.041 RESID 16 (I): CA 58.576 58.576 60.952 -2.376 RESID 16 (I): CB 38.242 38.242 40.086 -1.844 RESID 17 (A): N 130.287 130.287 125.719 4.568 RESID 17 (A): HA 4.348 4.348 4.105 0.243 RESID 17 (A): CA 52.651 52.651 51.867 0.784 RESID 17 (A): CB 19.344 19.344 17.832 1.512 RESID 17 (A): H 8.396 8.396 8.379 0.017 RESID 18 (G): CA 45.218 45.218 45.540 -0.322 RESID 20 (P): HA 4.401 4.401 4.410 -0.009 RESID 20 (P): CA 63.392 63.392 63.238 0.154 RESID 20 (P): CB 31.678 31.678 32.267 -0.589 RESID 23 (L): HA 5.038 5.038 4.532 0.506 RESID 23 (L): CA 52.966 52.966 53.629 -0.663 RESID 23 (L): CB 46.113 46.113 46.201 -0.088 RESID 24 (E): N 127.720 127.720 119.687 8.033 RESID 24 (E): HA 5.605 5.605 4.731 0.874 RESID 24 (E): CA 53.438 53.438 55.151 -1.713 RESID 24 (E): CB 33.704 33.704 32.026 1.677 RESID 24 (E): H 8.973 8.973 7.889 1.084 RESID 25 (F): N 121.108 121.108 122.198 -1.090 RESID 25 (F): HA 6.066 6.066 4.357 1.709 RESID 25 (F): CA 55.945 55.945 56.703 -0.757 RESID 25 (F): CB 44.006 44.006 41.308 2.698 RESID 25 (F): H 9.266 9.266 8.606 0.660 RESID 26 (F): N 120.125 120.125 119.015 1.110 RESID 26 (F): HA 4.781 4.781 5.103 -0.322 RESID 26 (F): CA 54.838 54.838 56.491 -1.653 RESID 26 (F): CB 43.604 43.604 40.965 2.639 RESID 26 (F): H 8.957 8.957 7.995 0.962 RESID 27 (S): N 109.643 109.643 114.243 -4.600 RESID 27 (S): HA 3.584 3.584 4.886 -1.302 RESID 27 (S): CA 54.556 54.556 55.767 -1.212 RESID 27 (S): CB 64.711 64.711 66.070 -1.359 RESID 27 (S): H 6.543 6.543 8.333 -1.790 RESID 28 (F): N 132.096 132.096 124.623 7.473 RESID 28 (F): HA 4.367 4.367 3.933 0.434 RESID 28 (F): CA 62.530 62.530 57.307 5.223 RESID 28 (F): CB 38.643 38.643 37.908 0.735 RESID 28 (F): H 11.199 11.199 8.964 2.235 RESID 29 (Y): N 115.582 115.582 116.786 -1.204 RESID 29 (Y): HA 4.369 4.369 4.419 -0.050 RESID 29 (Y): CA 59.845 59.845 58.142 1.703 RESID 29 (Y): CB 39.781 39.781 38.058 1.723 RESID 29 (Y): H 8.619 8.619 7.659 0.960 RESID 30 (C): N 121.025 121.025 119.385 1.640 RESID 30 (C): HA 5.006 5.006 4.718 0.288 RESID 30 (C): CA 52.459 52.459 56.427 -3.968 RESID 30 (C): CB 46.378 46.378 27.022 19.356 RESID 30 (C): H 7.284 7.284 8.081 -0.797 RESID 31 (P): HA 5.077 5.077 4.838 0.239 RESID 31 (P): CA 65.973 65.973 65.105 0.868 RESID 31 (P): CB 32.208 32.208 32.489 -0.281 RESID 32 (H): HA 4.604 4.604 4.208 0.396 RESID 32 (H): CA 58.447 58.447 59.918 -1.471 RESID 32 (H): CB 30.054 30.054 28.512 1.542 RESID 33 (C): N 117.365 117.365 116.003 1.362 RESID 33 (C): HA 4.539 4.539 4.180 0.359 RESID 33 (C): CA 63.192 63.192 60.489 2.703 RESID 33 (C): CB 33.843 33.843 25.615 8.228 RESID 33 (C): H 8.921 8.921 8.406 0.514 RESID 34 (Y): N 123.491 123.491 123.057 0.434 RESID 34 (Y): HA 2.762 2.762 4.316 -1.554 RESID 34 (Y): CA 60.433 60.433 62.682 -2.249 RESID 34 (Y): CB 37.485 37.485 38.386 -0.901 RESID 34 (Y): H 7.650 7.650 7.472 0.178 RESID 35 (Q): N 118.639 118.639 117.711 0.928 RESID 35 (Q): HA 3.712 3.712 3.973 -0.261 RESID 35 (Q): CA 58.410 58.410 58.887 -0.477 RESID 35 (Q): CB 27.933 27.933 28.345 -0.412 RESID 35 (Q): H 7.641 7.641 7.968 -0.327 RESID 36 (F): N 121.254 121.254 116.404 4.850 RESID 36 (F): HA 4.030 4.030 4.278 -0.248 RESID 36 (F): CA 60.801 60.801 58.935 1.866 RESID 36 (F): CB 38.919 38.919 38.329 0.590 RESID 36 (F): H 8.721 8.721 7.953 0.768 RESID 37 (E): N 116.279 116.279 115.807 0.472 RESID 37 (E): HA 4.327 4.327 4.342 -0.015 RESID 37 (E): CA 57.784 57.784 56.178 1.606 RESID 37 (E): CB 30.856 30.856 31.135 -0.279 RESID 37 (E): H 7.705 7.705 7.694 0.011 RESID 38 (E): N 112.285 112.285 115.093 -2.808 RESID 38 (E): HA 4.006 4.006 3.990 0.016 RESID 38 (E): CA 55.578 55.578 56.596 -1.018 RESID 38 (E): CB 29.783 29.783 32.300 -2.517 RESID 38 (E): H 7.870 7.870 7.547 0.323 RESID 39 (V): N 117.365 117.365 119.790 -2.425 RESID 39 (V): HA 4.008 4.008 3.802 0.206 RESID 39 (V): CA 63.965 63.965 64.689 -0.724 RESID 39 (V): CB 32.360 32.360 32.634 -0.274 RESID 39 (V): H 6.850 6.850 7.552 -0.702 RESID 40 (L): N 116.098 116.098 116.801 -0.703 RESID 40 (L): HA 4.093 4.093 4.088 0.005 RESID 40 (L): CA 55.099 55.099 55.519 -0.420 RESID 40 (L): CB 43.113 43.113 42.152 0.961 RESID 40 (L): H 8.171 8.171 7.855 0.316 RESID 41 (H): N 111.930 111.930 114.785 -2.855 RESID 41 (H): HA 4.506 4.506 4.211 0.295 RESID 41 (H): CA 55.467 55.467 56.513 -1.046 RESID 41 (H): CB 25.603 25.603 26.864 -1.261 RESID 41 (H): H 6.459 6.459 7.361 -0.902 RESID 42 (V): N 120.465 120.465 120.091 0.374 RESID 42 (V): HA 3.028 3.028 3.547 -0.519 RESID 42 (V): CA 67.972 67.972 66.311 1.661 RESID 42 (V): CB 30.886 30.886 30.882 0.004 RESID 42 (V): H 8.621 8.621 8.215 0.406 RESID 43 (S): N 113.968 113.968 115.316 -1.348 RESID 43 (S): HA 4.002 4.002 4.123 -0.121 RESID 43 (S): CA 61.242 61.242 62.484 -1.242 RESID 43 (S): CB 62.565 62.565 62.948 -0.383 RESID 43 (S): H 8.040 8.040 8.341 -0.301 RESID 44 (D): N 121.731 121.731 120.038 1.693 RESID 44 (D): HA 4.414 4.414 4.394 0.020 RESID 44 (D): CA 57.232 57.232 57.076 0.156 RESID 44 (D): CB 41.032 41.032 40.424 0.608 RESID 44 (D): H 8.215 8.215 7.965 0.250 RESID 45 (N): N 118.906 118.906 118.249 0.657 RESID 45 (N): HA 4.272 4.272 4.489 -0.217 RESID 45 (N): CA 57.322 57.322 56.036 1.286 RESID 45 (N): CB 39.627 39.627 38.815 0.812 RESID 45 (N): H 7.860 7.860 7.597 0.263 RESID 46 (V): N 119.934 119.934 119.592 0.342 RESID 46 (V): HA 3.465 3.465 3.698 -0.233 RESID 46 (V): CA 66.801 66.801 66.357 0.444 RESID 46 (V): CB 31.349 31.349 31.944 -0.595 RESID 46 (V): H 8.583 8.583 8.405 0.178 RESID 47 (R): N 119.655 119.655 120.320 -0.665 RESID 47 (R): HA 3.821 3.821 3.911 -0.090 RESID 47 (R): CA 59.802 59.802 59.693 0.109 RESID 47 (R): CB 30.338 30.338 29.982 0.356 RESID 47 (R): H 8.522 8.522 8.354 0.168 RESID 48 (Q): N 115.072 115.072 117.443 -2.371 RESID 48 (Q): HA 4.118 4.118 4.146 -0.028 RESID 48 (Q): CA 57.729 57.729 58.210 -0.481 RESID 48 (Q): CB 29.010 29.010 28.704 0.306 RESID 48 (Q): H 7.605 7.605 7.780 -0.175 RESID 49 (K): N 116.858 116.858 115.693 1.165 RESID 49 (K): HA 4.422 4.422 4.516 -0.094 RESID 49 (K): CA 54.805 54.805 55.530 -0.725 RESID 49 (K): CB 33.648 33.648 33.951 -0.303 RESID 49 (K): H 7.460 7.460 8.028 -0.568 RESID 50 (L): N 119.786 119.786 123.166 -3.380 RESID 50 (L): HA 4.399 4.399 4.274 0.125 RESID 50 (L): CA 52.928 52.928 53.479 -0.551 RESID 50 (L): CB 40.954 40.954 41.782 -0.828 RESID 50 (L): H 7.215 7.215 7.413 -0.198 RESID 51 (P): HA 4.476 4.476 4.667 -0.191 RESID 51 (P): CA 62.272 62.272 61.830 0.442 RESID 51 (P): CB 31.454 31.454 32.566 -1.112 RESID 52 (E): N 126.400 126.400 119.574 6.826 RESID 52 (E): HA 4.100 4.100 4.327 -0.227 RESID 52 (E): CA 58.115 58.115 56.353 1.762 RESID 52 (E): CB 29.336 29.336 27.771 1.565 RESID 52 (E): H 8.935 8.935 8.783 0.152 RESID 53 (G): N 113.671 113.671 109.346 4.325 RESID 53 (G): CA 44.846 44.846 45.430 -0.584 RESID 53 (G): H 8.948 8.948 8.223 0.725 RESID 54 (T): N 118.129 118.129 117.403 0.726 RESID 54 (T): HA 4.161 4.161 3.919 0.242 RESID 54 (T): CA 63.707 63.707 64.377 -0.670 RESID 54 (T): CB 68.784 68.784 69.085 -0.301 RESID 54 (T): H 7.696 7.696 7.580 0.116 RESID 55 (K): N 129.892 129.892 118.730 11.162 RESID 55 (K): HA 4.375 4.375 3.988 0.387 RESID 55 (K): CA 55.835 55.835 56.999 -1.164 RESID 55 (K): CB 33.448 33.448 32.887 0.561 RESID 55 (K): H 8.757 8.757 8.188 0.569 RESID 56 (M): N 125.391 125.391 124.628 0.763 RESID 56 (M): HA 5.258 5.258 4.659 0.599 RESID 56 (M): CA 54.436 54.436 56.163 -1.727 RESID 56 (M): CB 34.394 34.394 33.574 0.820 RESID 56 (M): H 8.512 8.512 8.477 0.035 RESID 57 (T): N 124.711 124.711 119.906 4.805 RESID 57 (T): HA 4.390 4.390 4.588 -0.198 RESID 57 (T): CA 61.942 61.942 60.971 0.971 RESID 57 (T): CB 70.952 70.952 70.603 0.349 RESID 57 (T): H 8.830 8.830 9.102 -0.272 RESID 58 (K): N 126.113 126.113 118.845 7.268 RESID 58 (K): HA 5.282 5.282 4.743 0.539 RESID 58 (K): CA 54.501 54.501 56.722 -2.221 RESID 58 (K): CB 35.417 35.417 34.562 0.855 RESID 58 (K): H 8.739 8.739 8.282 0.457 RESID 59 (Y): N 127.472 127.472 123.745 3.727 RESID 59 (Y): HA 5.626 5.626 4.737 0.889 RESID 59 (Y): CA 51.825 51.825 56.296 -4.471 RESID 59 (Y): CB 40.685 40.685 39.808 0.877 RESID 59 (Y): H 9.524 9.524 8.981 0.543 RESID 60 (H): N 123.656 123.656 115.931 7.725 RESID 60 (H): HA 4.384 4.384 5.404 -1.020 RESID 60 (H): CA 55.467 55.467 52.992 2.474 RESID 60 (H): CB 30.819 30.819 32.244 -1.425 RESID 60 (H): H 9.284 9.284 7.814 1.470 RESID 61 (V): N 112.397 112.397 112.904 -0.507 RESID 61 (V): HA 4.737 4.737 4.750 -0.013 RESID 61 (V): CA 58.079 58.079 59.743 -1.664 RESID 61 (V): CB 33.885 33.885 35.961 -2.076 RESID 61 (V): H 6.262 6.262 8.110 -1.848 RESID 62 (E): HA 4.041 4.041 4.559 -0.518 RESID 62 (E): CA 56.328 56.328 56.916 -0.588 RESID 62 (E): CB 29.752 29.752 29.387 0.365 RESID 63 (F): N 111.215 111.215 121.337 -10.122 RESID 63 (F): HA 4.571 4.571 4.292 0.279 RESID 63 (F): CA 57.709 57.709 59.116 -1.407 RESID 63 (F): CB 37.605 37.605 39.059 -1.454 RESID 63 (F): H 6.419 6.419 8.135 -1.716 RESID 64 (L): N 119.701 119.701 120.369 -0.668 RESID 64 (L): HA 4.695 4.695 4.351 0.344 RESID 64 (L): CA 53.812 53.812 54.017 -0.204 RESID 64 (L): CB 44.338 44.338 44.800 -0.462 RESID 64 (L): H 6.396 6.396 7.277 -0.881 RESID 65 (G): N 108.957 108.957 110.583 -1.626 RESID 65 (G): CA 43.178 43.178 44.092 -0.914 RESID 65 (G): H 8.084 8.084 8.190 -0.106 RESID 66 (P): HA 4.411 4.411 4.294 0.117 RESID 66 (P): CA 64.995 64.995 64.892 0.103 RESID 66 (P): CB 31.791 31.791 32.109 -0.318 RESID 67 (L): N 114.479 114.479 118.132 -3.653 RESID 67 (L): HA 5.467 5.467 4.769 0.698 RESID 67 (L): CA 52.893 52.893 54.688 -1.796 RESID 67 (L): CB 40.438 40.438 40.721 -0.283 RESID 67 (L): H 7.484 7.484 7.970 -0.486 RESID 68 (G): N 108.957 108.957 109.873 -0.916 RESID 68 (G): CA 49.507 49.507 47.395 2.112 RESID 68 (G): H 7.659 7.659 7.900 -0.241 RESID 69 (K): N 124.459 124.459 121.110 3.349 RESID 69 (K): HA 4.046 4.046 4.107 -0.061 RESID 69 (K): CA 61.036 61.036 58.695 2.341 RESID 69 (K): CB 31.592 31.592 32.061 -0.469 RESID 69 (K): H 9.149 9.149 8.214 0.935 RESID 70 (D): N 122.631 122.631 121.563 1.068 RESID 70 (D): HA 4.715 4.715 4.511 0.204 RESID 70 (D): CA 57.895 57.895 58.100 -0.205 RESID 70 (D): CB 42.157 42.157 40.475 1.682 RESID 70 (D): H 8.519 8.519 8.337 0.182 RESID 71 (L): N 119.276 119.276 120.351 -1.075 RESID 71 (L): HA 4.237 4.237 3.738 0.499 RESID 71 (L): CA 57.277 57.277 58.204 -0.927 RESID 71 (L): CB 43.077 43.077 41.508 1.569 RESID 71 (L): H 9.421 9.421 8.441 0.980 RESID 72 (T): N 119.204 119.204 111.937 7.267 RESID 72 (T): HA 4.033 4.033 2.732 1.301 RESID 72 (T): CA 67.403 67.403 65.316 2.087 RESID 72 (T): CB 68.170 68.170 67.550 0.620 RESID 72 (T): H 7.762 7.762 7.673 0.089 RESID 73 (Q): N 125.845 125.845 121.252 4.593 RESID 73 (Q): HA 3.663 3.663 3.810 -0.147 RESID 73 (Q): CA 59.403 59.403 58.332 1.071 RESID 73 (Q): CB 25.559 25.559 28.078 -2.519 RESID 73 (Q): H 7.822 7.822 7.413 0.409 RESID 74 (A): N 123.013 123.013 122.570 0.443 RESID 74 (A): HA 4.133 4.133 4.191 -0.058 RESID 74 (A): CA 54.904 54.904 55.332 -0.428 RESID 74 (A): CB 19.150 19.150 18.502 0.648 RESID 74 (A): H 8.966 8.966 7.834 1.132 RESID 75 (W): N 120.717 120.717 119.756 0.961 RESID 75 (W): HA 4.899 4.899 4.460 0.439 RESID 75 (W): CA 59.072 59.072 60.297 -1.225 RESID 75 (W): CB 29.591 29.591 29.981 -0.390 RESID 75 (W): H 8.932 8.932 8.309 0.623 RESID 76 (A): N 119.394 119.394 120.744 -1.350 RESID 76 (A): HA 3.975 3.975 4.051 -0.076 RESID 76 (A): CA 54.878 54.878 54.910 -0.032 RESID 76 (A): CB 20.165 20.165 18.101 2.064 RESID 76 (A): H 7.650 7.650 7.941 -0.291 RESID 77 (V): N 119.658 119.658 119.742 -0.084 RESID 77 (V): HA 3.224 3.224 3.532 -0.308 RESID 77 (V): CA 66.908 66.908 66.293 0.615 RESID 77 (V): CB 30.117 30.117 31.586 -1.469 RESID 77 (V): H 8.074 8.074 7.378 0.696 RESID 78 (A): N 121.951 121.951 122.509 -0.558 RESID 78 (A): HA 4.024 4.024 4.002 0.022 RESID 78 (A): CA 54.841 54.841 55.214 -0.373 RESID 78 (A): CB 17.499 17.499 18.015 -0.516 RESID 78 (A): H 8.421 8.421 7.623 0.798 RESID 79 (I): N 118.384 118.384 117.785 0.599 RESID 79 (I): HA 3.616 3.616 3.859 -0.243 RESID 79 (I): CA 63.984 63.984 64.651 -0.667 RESID 79 (I): CB 38.196 38.196 37.747 0.449 RESID 79 (I): H 8.122 8.122 8.222 -0.100 RESID 80 (A): N 124.708 124.708 120.548 4.160 RESID 80 (A): HA 3.978 3.978 4.152 -0.174 RESID 80 (A): CA 54.915 54.915 54.494 0.421 RESID 80 (A): CB 18.105 18.105 18.821 -0.716 RESID 80 (A): H 8.694 8.694 7.418 1.276 RESID 81 (L): N 114.303 114.303 116.013 -1.710 RESID 81 (L): HA 4.380 4.380 4.358 0.022 RESID 81 (L): CA 54.582 54.582 54.653 -0.071 RESID 81 (L): CB 43.212 43.212 42.824 0.388 RESID 81 (L): H 8.469 8.469 7.371 1.098 RESID 82 (G): N 112.196 112.196 108.105 4.091 RESID 82 (G): CA 46.958 46.958 45.318 1.640 RESID 82 (G): H 7.955 7.955 8.197 -0.242 RESID 83 (V): N 109.426 109.426 112.488 -3.062 RESID 83 (V): HA 4.921 4.921 4.378 0.543 RESID 83 (V): CA 59.182 59.182 61.225 -2.043 RESID 83 (V): CB 31.441 31.441 32.461 -1.020 RESID 83 (V): H 8.267 8.267 7.243 1.024 RESID 84 (E): N 127.081 127.081 123.456 3.625 RESID 84 (E): HA 3.584 3.584 3.682 -0.098 RESID 84 (E): CA 61.356 61.356 60.831 0.525 RESID 84 (E): CB 28.970 28.970 28.107 0.863 RESID 84 (E): H 10.566 10.566 8.430 2.136 RESID 85 (D): N 117.467 117.467 118.271 -0.804 RESID 85 (D): HA 4.587 4.587 4.392 0.195 RESID 85 (D): CA 56.279 56.279 57.210 -0.931 RESID 85 (D): CB 39.732 39.732 40.018 -0.286 RESID 85 (D): H 8.946 8.946 8.828 0.118 RESID 86 (K): N 119.121 119.121 116.624 2.497 RESID 86 (K): HA 4.419 4.419 4.063 0.356 RESID 86 (K): CA 57.179 57.179 58.216 -1.037 RESID 86 (K): CB 33.426 33.426 32.730 0.696 RESID 86 (K): H 7.745 7.745 7.704 0.041 RESID 87 (I): N 108.193 108.193 110.409 -2.216 RESID 87 (I): HA 4.238 4.238 4.450 -0.212 RESID 87 (I): CA 59.320 59.320 60.235 -0.915 RESID 87 (I): CB 40.000 40.000 37.879 2.122 RESID 87 (I): H 7.343 7.343 7.327 0.016 RESID 88 (T): N 119.455 119.455 117.273 2.182 RESID 88 (T): HA 4.053 4.053 4.392 -0.339 RESID 88 (T): CA 69.780 69.780 65.506 4.274 RESID 88 (T): CB 68.491 68.491 69.943 -1.452 RESID 88 (T): H 7.746 7.746 7.784 -0.038 RESID 89 (A): N 123.122 123.122 124.201 -1.079 RESID 89 (A): HA 4.600 4.600 4.394 0.206 RESID 89 (A): CA 57.291 57.291 56.738 0.553 RESID 89 (A): CB 15.197 15.197 16.517 -1.320 RESID 89 (A): H 9.125 9.125 7.892 1.233 RESID 90 (P): HA 4.416 4.416 4.348 0.068 RESID 90 (P): CA 65.221 65.221 65.614 -0.393 RESID 90 (P): CB 31.411 31.411 31.227 0.184 RESID 91 (M): N 119.468 119.468 118.669 0.799 RESID 91 (M): HA 4.370 4.370 4.325 0.045 RESID 91 (M): CA 56.901 56.901 58.387 -1.486 RESID 91 (M): CB 30.059 30.059 32.382 -2.323 RESID 91 (M): H 8.176 8.176 7.784 0.392 RESID 92 (F): N 120.720 120.720 118.421 2.299 RESID 92 (F): HA 4.518 4.518 4.267 0.251 RESID 92 (F): CA 63.883 63.883 60.059 3.824 RESID 92 (F): CB 39.324 39.324 38.203 1.121 RESID 92 (F): H 8.650 8.650 8.774 -0.124 RESID 93 (E): N 117.705 117.705 120.248 -2.543 RESID 93 (E): HA 4.066 4.066 4.095 -0.029 RESID 93 (E): CA 59.403 59.403 59.828 -0.425 RESID 93 (E): CB 29.642 29.642 29.842 -0.200 RESID 93 (E): H 8.240 8.240 8.697 -0.457 RESID 94 (A): N 123.067 123.067 120.380 2.687 RESID 94 (A): HA 4.451 4.451 4.648 -0.197 RESID 94 (A): CA 53.995 53.995 53.947 0.048 RESID 94 (A): CB 19.003 19.003 19.395 -0.392 RESID 94 (A): H 8.431 8.431 7.480 0.951 RESID 95 (V): N 115.582 115.582 117.712 -2.130 RESID 95 (V): HA 3.722 3.722 3.685 0.037 RESID 95 (V): CA 65.804 65.804 65.154 0.650 RESID 95 (V): CB 31.739 31.739 31.559 0.180 RESID 95 (V): H 8.467 8.467 7.697 0.770 RESID 96 (Q): N 113.295 113.295 118.135 -4.840 RESID 96 (Q): HA 4.551 4.551 4.183 0.368 RESID 96 (Q): CA 58.226 58.226 57.226 1.000 RESID 96 (Q): CB 30.679 30.679 29.983 0.697 RESID 96 (Q): H 8.184 8.184 8.098 0.086 RESID 97 (K): N 118.621 118.621 120.332 -1.711 RESID 97 (K): HA 4.687 4.687 4.070 0.617 RESID 97 (K): CA 57.159 57.159 58.618 -1.459 RESID 97 (K): CB 32.542 32.542 32.916 -0.374 RESID 97 (K): H 8.231 8.231 7.672 0.559 RESID 98 (T): N 110.486 110.486 107.554 2.932 RESID 98 (T): HA 4.285 4.285 4.258 0.027 RESID 98 (T): CA 62.420 62.420 62.040 0.380 RESID 98 (T): CB 68.343 68.343 70.098 -1.755 RESID 98 (T): H 8.612 8.612 8.060 0.552 RESID 99 (Q): N 115.751 115.751 118.724 -2.973 RESID 99 (Q): HA 4.185 4.185 4.177 0.008 RESID 99 (Q): CA 56.986 56.986 56.850 0.136 RESID 99 (Q): CB 25.623 25.623 26.287 -0.664 RESID 99 (Q): H 6.979 6.979 8.245 -1.266 RESID 100 (T): N 108.660 108.660 113.432 -4.772 RESID 100 (T): HA 4.350 4.350 4.341 0.009 RESID 100 (T): CA 61.035 61.035 62.056 -1.021 RESID 100 (T): CB 68.306 68.306 69.679 -1.373 RESID 100 (T): H 8.362 8.362 8.380 -0.018 RESID 101 (V): N 121.417 121.417 123.274 -1.857 RESID 101 (V): HA 4.193 4.193 3.758 0.435 RESID 101 (V): CA 61.967 61.967 64.611 -2.644 RESID 101 (V): CB 31.349 31.349 31.752 -0.403 RESID 101 (V): H 7.376 7.376 7.763 -0.387 RESID 102 (Q): N 127.472 127.472 125.094 2.378 RESID 102 (Q): HA 4.564 4.564 4.594 -0.030 RESID 102 (Q): CA 55.116 55.116 55.754 -0.638 RESID 102 (Q): CB 30.768 30.768 32.268 -1.500 RESID 102 (Q): H 9.583 9.583 8.490 1.093 RESID 103 (S): N 116.698 116.698 114.808 1.890 RESID 103 (S): HA 4.883 4.883 4.785 0.098 RESID 103 (S): CA 56.423 56.423 56.332 0.091 RESID 103 (S): CB 66.834 66.834 66.076 0.758 RESID 103 (S): H 8.539 8.539 8.363 0.176 RESID 104 (V): N 120.375 120.375 122.597 -2.222 RESID 104 (V): HA 3.740 3.740 3.608 0.132 RESID 104 (V): CA 65.756 65.756 66.991 -1.235 RESID 104 (V): CB 30.929 30.929 31.565 -0.636 RESID 104 (V): H 8.929 8.929 8.933 -0.004 RESID 105 (A): N 125.255 125.255 120.656 4.599 RESID 105 (A): HA 4.000 4.000 3.925 0.075 RESID 105 (A): CA 54.906 54.906 54.830 0.076 RESID 105 (A): CB 18.053 18.053 17.543 0.510 RESID 105 (A): H 8.099 8.099 8.405 -0.306 RESID 106 (D): N 118.317 118.317 118.145 0.172 RESID 106 (D): HA 4.375 4.375 4.499 -0.124 RESID 106 (D): CA 56.664 56.664 57.124 -0.460 RESID 106 (D): CB 42.767 42.767 41.360 1.407 RESID 106 (D): H 7.603 7.603 8.081 -0.478 RESID 107 (I): N 120.210 120.210 119.658 0.552 RESID 107 (I): HA 3.331 3.331 4.005 -0.674 RESID 107 (I): CA 65.609 65.609 64.539 1.070 RESID 107 (I): CB 37.890 37.890 38.114 -0.224 RESID 107 (I): H 7.342 7.342 7.496 -0.154 RESID 108 (R): N 119.234 119.234 118.794 0.440 RESID 108 (R): HA 2.797 2.797 3.427 -0.630 RESID 108 (R): CA 58.656 58.656 58.035 0.621 RESID 108 (R): CB 29.842 29.842 28.180 1.662 RESID 108 (R): H 6.677 6.677 8.234 -1.557 RESID 109 (K): N 117.662 117.662 120.815 -3.153 RESID 109 (K): HA 3.846 3.846 4.000 -0.154 RESID 109 (K): CA 59.219 59.219 59.785 -0.566 RESID 109 (K): CB 31.974 31.974 32.055 -0.081 RESID 109 (K): H 7.164 7.164 7.494 -0.330 RESID 110 (V): N 118.257 118.257 119.632 -1.375 RESID 110 (V): HA 3.641 3.641 3.907 -0.266 RESID 110 (V): CA 66.062 66.062 65.787 0.275 RESID 110 (V): CB 31.224 31.224 31.644 -0.420 RESID 110 (V): H 7.269 7.269 7.676 -0.407 RESID 111 (F): N 118.699 118.699 118.255 0.444 RESID 111 (F): HA 3.910 3.910 4.172 -0.262 RESID 111 (F): CA 61.480 61.480 62.561 -1.081 RESID 111 (F): CB 38.423 38.423 38.026 0.397 RESID 111 (F): H 7.411 7.411 7.894 -0.483 RESID 112 (V): N 121.527 121.527 120.084 1.443 RESID 112 (V): HA 4.611 4.611 3.917 0.694 RESID 112 (V): CA 64.719 64.719 65.801 -1.082 RESID 112 (V): CB 31.371 31.371 31.577 -0.206 RESID 112 (V): H 8.424 8.424 7.635 0.789 RESID 113 (D): N 124.032 124.032 121.613 2.419 RESID 113 (D): HA 4.447 4.447 4.380 0.067 RESID 113 (D): CA 56.678 56.678 57.014 -0.335 RESID 113 (D): CB 39.280 39.280 40.271 -0.991 RESID 113 (D): H 9.048 9.048 8.670 0.378 RESID 114 (A): N 121.399 121.399 119.602 1.797 RESID 114 (A): HA 4.467 4.467 4.240 0.227 RESID 114 (A): CA 51.878 51.878 52.546 -0.668 RESID 114 (A): CB 18.613 18.613 19.703 -1.089 RESID 114 (A): H 7.505 7.505 8.125 -0.620 RESID 115 (G): N 105.755 105.755 106.200 -0.445 RESID 115 (G): CA 45.103 45.103 44.509 0.594 RESID 115 (G): H 7.895 7.895 7.670 0.225 RESID 116 (V): N 124.542 124.542 119.870 4.672 RESID 116 (V): HA 4.020 4.020 4.316 -0.296 RESID 116 (V): CA 61.601 61.601 60.386 1.215 RESID 116 (V): CB 31.739 31.739 33.988 -2.249 RESID 116 (V): H 8.095 8.095 7.755 0.340 RESID 117 (K): N 128.363 128.363 127.159 1.204 RESID 117 (K): HA 4.183 4.183 4.269 -0.086 RESID 117 (K): CA 57.085 57.085 56.700 0.385 RESID 117 (K): CB 31.812 31.812 33.082 -1.270 RESID 117 (K): H 9.102 9.102 9.024 0.078 RESID 118 (G): N 116.049 116.049 110.297 5.752 RESID 118 (G): CA 47.668 47.668 46.855 0.813 RESID 118 (G): H 9.300 9.300 8.686 0.614 RESID 119 (E): N 118.512 118.512 119.151 -0.639 RESID 119 (E): HA 4.226 4.226 4.330 -0.104 RESID 119 (E): CA 59.523 59.523 58.669 0.855 RESID 119 (E): CB 28.813 28.813 29.461 -0.648 RESID 119 (E): H 9.501 9.501 8.503 0.998 RESID 120 (D): N 121.262 121.262 120.744 0.518 RESID 120 (D): HA 4.579 4.579 4.447 0.132 RESID 120 (D): CA 56.559 56.559 57.440 -0.881 RESID 120 (D): CB 39.632 39.632 40.709 -1.077 RESID 120 (D): H 7.088 7.088 7.671 -0.583 RESID 121 (Y): N 123.619 123.619 120.336 3.283 RESID 121 (Y): HA 3.722 3.722 4.141 -0.419 RESID 121 (Y): CA 62.151 62.151 62.215 -0.064 RESID 121 (Y): CB 38.002 38.002 38.662 -0.660 RESID 121 (Y): H 7.986 7.986 7.837 0.149 RESID 122 (D): N 119.702 119.702 118.865 0.837 RESID 122 (D): HA 4.254 4.254 4.489 -0.235 RESID 122 (D): CA 57.122 57.122 56.157 0.965 RESID 122 (D): CB 39.611 39.611 40.815 -1.204 RESID 122 (D): H 8.812 8.812 7.966 0.846 RESID 123 (A): N 121.138 121.138 122.268 -1.130 RESID 123 (A): HA 4.226 4.226 4.218 0.008 RESID 123 (A): CA 54.230 54.230 54.333 -0.103 RESID 123 (A): CB 18.126 18.126 19.118 -0.992 RESID 123 (A): H 7.696 7.696 7.948 -0.252 RESID 124 (A): N 120.299 120.299 122.487 -2.188 RESID 124 (A): HA 4.106 4.106 4.079 0.027 RESID 124 (A): CA 54.326 54.326 54.795 -0.470 RESID 124 (A): CB 18.565 18.565 18.161 0.404 RESID 124 (A): H 7.935 7.935 8.309 -0.374 RESID 125 (W): N 121.357 121.357 119.321 2.036 RESID 125 (W): HA 3.476 3.476 4.213 -0.737 RESID 125 (W): CA 61.463 61.463 60.369 1.094 RESID 125 (W): CB 28.377 28.377 29.346 -0.969 RESID 125 (W): H 8.948 8.948 8.031 0.917 RESID 126 (N): N 110.817 110.817 113.252 -2.435 RESID 126 (N): HA 4.843 4.843 4.708 0.135 RESID 126 (N): CA 52.522 52.522 52.836 -0.314 RESID 126 (N): CB 40.070 40.070 39.077 0.993 RESID 126 (N): H 7.024 7.024 7.777 -0.753 RESID 127 (S): N 116.650 116.650 116.046 0.604 RESID 127 (S): HA 4.472 4.472 4.516 -0.044 RESID 127 (S): CA 58.535 58.535 57.330 1.205 RESID 127 (S): CB 65.513 65.513 65.057 0.456 RESID 127 (S): H 7.831 7.831 7.793 0.038 RESID 128 (F): HA 4.278 4.278 4.339 -0.061 RESID 128 (F): CA 61.055 61.055 61.121 -0.066 RESID 128 (F): CB 38.368 38.368 39.206 -0.838 RESID 129 (V): N 120.058 120.058 119.543 0.515 RESID 129 (V): HA 3.714 3.714 3.697 0.017 RESID 129 (V): CA 65.672 65.672 67.559 -1.887 RESID 129 (V): CB 31.778 31.778 31.476 0.302 RESID 129 (V): H 8.340 8.340 7.700 0.640 RESID 130 (V): N 122.552 122.552 118.610 3.942 RESID 130 (V): HA 3.511 3.511 3.462 0.049 RESID 130 (V): CA 66.834 66.834 66.762 0.072 RESID 130 (V): CB 31.224 31.224 31.285 -0.061 RESID 130 (V): H 7.163 7.163 7.530 -0.367 RESID 131 (K): N 122.079 122.079 119.396 2.683 RESID 131 (K): HA 3.756 3.756 3.695 0.061 RESID 131 (K): CA 59.734 59.734 59.397 0.337 RESID 131 (K): CB 31.518 31.518 31.270 0.248 RESID 131 (K): H 7.852 7.852 7.386 0.466 RESID 132 (S): N 115.836 115.836 114.747 1.089 RESID 132 (S): HA 4.155 4.155 4.166 -0.011 RESID 132 (S): CA 61.022 61.022 61.381 -0.359 RESID 132 (S): CB 62.309 62.309 63.143 -0.834 RESID 132 (S): H 8.258 8.258 8.050 0.208 RESID 133 (L): N 124.754 124.754 122.897 1.857 RESID 133 (L): HA 4.197 4.197 3.980 0.217 RESID 133 (L): CA 57.564 57.564 57.935 -0.371 RESID 133 (L): CB 44.161 44.161 42.226 1.935 RESID 133 (L): H 8.140 8.140 8.007 0.133 RESID 134 (V): N 123.461 123.461 119.686 3.775 RESID 134 (V): HA 3.281 3.281 3.830 -0.549 RESID 134 (V): CA 68.857 68.857 66.471 2.386 RESID 134 (V): CB 30.856 30.856 31.570 -0.714 RESID 134 (V): H 8.718 8.718 8.601 0.117 RESID 135 (A): N 121.739 121.739 120.119 1.620 RESID 135 (A): HA 4.164 4.164 3.999 0.165 RESID 135 (A): CA 54.929 54.929 54.576 0.353 RESID 135 (A): CB 17.426 17.426 17.987 -0.561 RESID 135 (A): H 7.513 7.513 7.669 -0.156 RESID 136 (Q): N 119.033 119.033 116.825 2.208 RESID 136 (Q): HA 4.076 4.076 4.012 0.064 RESID 136 (Q): CA 59.109 59.109 58.770 0.339 RESID 136 (Q): CB 29.085 29.085 28.663 0.422 RESID 136 (Q): H 8.473 8.473 7.822 0.651 RESID 137 (Q): N 119.734 119.734 118.497 1.237 RESID 137 (Q): HA 3.512 3.512 4.239 -0.727 RESID 137 (Q): CA 59.882 59.882 58.154 1.728 RESID 137 (Q): CB 30.843 30.843 28.446 2.397 RESID 137 (Q): H 7.995 7.995 7.684 0.311 RESID 138 (E): N 121.309 121.309 117.334 3.975 RESID 138 (E): HA 3.935 3.935 4.127 -0.192 RESID 138 (E): CA 58.977 58.977 57.768 1.209 RESID 138 (E): CB 28.965 28.965 29.374 -0.409 RESID 138 (E): H 8.291 8.291 8.185 0.106 RESID 139 (K): N 122.121 122.121 117.427 4.694 RESID 139 (K): HA 4.117 4.117 4.417 -0.300 RESID 139 (K): CA 58.924 58.924 56.894 2.030 RESID 139 (K): CB 32.592 32.592 33.805 -1.213 RESID 139 (K): H 8.603 8.603 7.838 0.765 RESID 140 (A): N 120.286 120.286 120.536 -0.250 RESID 140 (A): HA 4.410 4.410 4.853 -0.443 RESID 140 (A): CA 55.063 55.063 52.951 2.112 RESID 140 (A): CB 18.446 18.446 20.159 -1.713 RESID 140 (A): H 8.140 8.140 7.919 0.221 RESID 141 (A): N 116.994 116.994 120.670 -3.676 RESID 141 (A): HA 3.648 3.648 4.194 -0.546 RESID 141 (A): CA 54.515 54.515 53.284 1.231 RESID 141 (A): CB 18.001 18.001 19.636 -1.635 RESID 141 (A): H 7.251 7.251 8.161 -0.910 RESID 142 (A): N 121.272 121.272 120.761 0.511 RESID 142 (A): HA 4.184 4.184 4.054 0.130 RESID 142 (A): CA 54.657 54.657 54.508 0.149 RESID 142 (A): CB 18.217 18.217 18.453 -0.237 RESID 142 (A): H 7.940 7.940 7.589 0.351 RESID 143 (D): N 121.599 121.599 118.572 3.027 RESID 143 (D): HA 4.336 4.336 4.575 -0.239 RESID 143 (D): CA 56.975 56.975 53.803 3.172 RESID 143 (D): CB 40.035 40.035 39.975 0.060 RESID 143 (D): H 9.272 9.272 8.271 1.001 RESID 144 (L): HA 4.111 4.111 3.950 0.161 RESID 144 (L): CA 54.547 54.547 55.682 -1.135 RESID 144 (L): CB 41.055 41.055 39.289 1.766 RESID 145 (Q): N 116.940 116.940 116.253 0.687 RESID 145 (Q): HA 3.752 3.752 4.372 -0.620 RESID 145 (Q): CA 55.823 55.823 55.698 0.125 RESID 145 (Q): CB 26.132 26.132 30.372 -4.240 RESID 145 (Q): H 7.750 7.750 8.237 -0.487 RESID 146 (L): N 119.399 119.399 118.175 1.224 RESID 146 (L): HA 3.886 3.886 4.427 -0.541 RESID 146 (L): CA 56.313 56.313 55.664 0.648 RESID 146 (L): CB 43.142 43.142 43.752 -0.610 RESID 146 (L): H 7.516 7.516 7.669 -0.153 RESID 147 (Q): N 123.118 123.118 121.010 2.108 RESID 147 (Q): HA 4.147 4.147 4.329 -0.182 RESID 147 (Q): CA 54.867 54.867 55.115 -0.248 RESID 147 (Q): CB 30.525 30.525 30.445 0.080 RESID 147 (Q): H 8.895 8.895 8.447 0.448 RESID 148 (G): N 106.555 106.555 108.780 -2.225 RESID 148 (G): CA 45.104 45.104 44.379 0.725 RESID 148 (G): H 7.275 7.275 7.882 -0.607 RESID 149 (V): N 110.030 110.030 118.133 -8.103 RESID 149 (V): HA 4.471 4.471 4.543 -0.072 RESID 149 (V): CA 57.637 57.637 58.857 -1.220 RESID 149 (V): CB 34.682 34.682 31.796 2.886 RESID 149 (V): H 8.267 8.267 8.187 0.080 RESID 150 (P): HA 4.810 4.810 4.926 -0.116 RESID 150 (P): CA 62.144 62.144 63.071 -0.926 RESID 150 (P): CB 34.926 34.926 32.625 2.301 RESID 151 (A): N 123.567 123.567 123.239 0.328 RESID 151 (A): HA 4.885 4.885 4.875 0.010 RESID 151 (A): CA 51.625 51.625 51.951 -0.326 RESID 151 (A): CB 24.847 24.847 22.696 2.151 RESID 151 (A): H 8.249 8.249 8.862 -0.613 RESID 152 (M): N 121.866 121.866 119.346 2.520 RESID 152 (M): HA 5.724 5.724 5.274 0.450 RESID 152 (M): CA 55.487 55.487 54.500 0.987 RESID 152 (M): CB 36.830 36.830 36.172 0.659 RESID 152 (M): H 8.610 8.610 8.871 -0.261 RESID 153 (Y): N 124.782 124.782 122.483 2.299 RESID 153 (Y): HA 5.754 5.754 5.472 0.282 RESID 153 (Y): CA 56.208 56.208 54.960 1.248 RESID 153 (Y): CB 42.990 42.990 40.438 2.552 RESID 153 (Y): H 9.685 9.685 9.092 0.593 RESID 154 (V): N 121.914 121.914 118.894 3.020 RESID 154 (V): CB 34.660 34.660 35.431 -0.771 RESID 154 (V): H 9.441 9.441 8.795 0.646 RESID 155 (N): HA 4.739 4.739 4.314 0.425 RESID 155 (N): CA 54.473 54.473 53.821 0.652 RESID 155 (N): CB 37.154 37.154 38.120 -0.966 RESID 156 (G): N 106.059 106.059 104.009 2.050 RESID 156 (G): CA 46.186 46.186 46.035 0.152 RESID 156 (G): H 9.354 9.354 8.351 1.003 RESID 157 (K): N 114.357 114.357 113.523 0.834 RESID 157 (K): HA 4.552 4.552 4.300 0.252 RESID 157 (K): CA 56.755 56.755 55.695 1.060 RESID 157 (K): CB 36.788 36.788 34.644 2.144 RESID 157 (K): H 7.877 7.877 7.987 -0.110 RESID 158 (Y): N 117.900 117.900 119.968 -2.068 RESID 158 (Y): HA 5.864 5.864 5.352 0.512 RESID 158 (Y): CA 54.856 54.856 56.416 -1.560 RESID 158 (Y): CB 42.879 42.879 42.557 0.322 RESID 158 (Y): H 7.876 7.876 8.414 -0.538 RESID 159 (Q): N 125.094 125.094 118.473 6.621 RESID 159 (Q): HA 4.753 4.753 5.380 -0.627 RESID 159 (Q): CA 53.406 53.406 54.248 -0.842 RESID 159 (Q): CB 31.849 31.849 33.261 -1.412 RESID 159 (Q): H 9.701 9.701 9.346 0.355 RESID 160 (L): N 131.941 131.941 122.224 9.717 RESID 160 (L): HA 4.011 4.011 4.391 -0.380 RESID 160 (L): CA 53.995 53.995 54.956 -0.961 RESID 160 (L): CB 40.075 40.075 42.524 -2.449 RESID 160 (L): H 8.551 8.551 8.490 0.061 RESID 161 (N): N 118.639 118.639 120.140 -1.501 RESID 161 (N): HA 5.496 5.496 5.314 0.182 RESID 161 (N): CA 49.769 49.769 50.270 -0.500 RESID 161 (N): CB 38.911 38.911 39.275 -0.364 RESID 161 (N): H 8.285 8.285 8.663 -0.378 RESID 162 (P): HA 4.789 4.789 4.891 -0.102 RESID 162 (P): CA 64.774 64.774 64.743 0.031 RESID 162 (P): CB 32.178 32.178 32.221 -0.043 RESID 163 (Q): N 116.006 116.006 117.098 -1.092 RESID 163 (Q): HA 4.226 4.226 4.466 -0.240 RESID 163 (Q): CA 57.966 57.966 56.539 1.427 RESID 163 (Q): CB 27.976 27.976 29.195 -1.219 RESID 163 (Q): H 8.086 8.086 7.919 0.167 RESID 164 (G): N 107.393 107.393 108.447 -1.054 RESID 164 (G): CA 44.603 44.603 45.132 -0.529 RESID 164 (G): H 8.030 8.030 8.161 -0.131 RESID 165 (M): N 119.802 119.802 118.097 1.705 RESID 165 (M): HA 4.636 4.636 4.836 -0.200 RESID 165 (M): CA 54.567 54.567 54.542 0.025 RESID 165 (M): CB 34.464 34.464 36.772 -2.308 RESID 165 (M): H 7.451 7.451 7.897 -0.446 RESID 166 (D): N 121.681 121.681 121.811 -0.130 RESID 166 (D): HA 4.633 4.633 4.727 -0.094 RESID 166 (D): CA 54.181 54.181 55.091 -0.910 RESID 166 (D): CB 40.653 40.653 40.539 0.114 RESID 166 (D): H 8.694 8.694 8.749 -0.055 RESID 167 (T): N 112.609 112.609 119.182 -6.573 RESID 167 (T): HA 4.224 4.224 4.741 -0.517 RESID 167 (T): CA 60.340 60.340 60.859 -0.519 RESID 167 (T): CB 68.416 68.416 68.432 -0.016 RESID 167 (T): H 7.860 7.860 8.124 -0.264 RESID 168 (S): N 118.936 118.936 118.850 0.086 RESID 168 (S): HA 4.158 4.158 4.462 -0.304 RESID 168 (S): CA 60.874 60.874 60.595 0.279 RESID 168 (S): CB 63.123 63.123 63.938 -0.815 RESID 168 (S): H 8.739 8.739 8.717 0.022 RESID 169 (N): N 117.875 117.875 116.889 0.986 RESID 169 (N): HA 4.773 4.773 4.918 -0.145 RESID 169 (N): CA 52.348 52.348 53.215 -0.867 RESID 169 (N): CB 40.692 40.692 39.779 0.913 RESID 169 (N): H 7.341 7.341 8.578 -1.237 RESID 170 (M): N 123.431 123.431 115.292 8.139 RESID 170 (M): HA 4.600 4.600 4.099 0.501 RESID 170 (M): CA 57.233 57.233 57.483 -0.250 RESID 170 (M): CB 32.751 32.751 30.095 2.656 RESID 170 (M): H 9.186 9.186 8.365 0.821 RESID 171 (D): N 120.825 120.825 121.363 -0.538 RESID 171 (D): HA 4.493 4.493 4.473 0.020 RESID 171 (D): CA 57.506 57.506 57.760 -0.254 RESID 171 (D): CB 39.788 39.788 40.981 -1.193 RESID 171 (D): H 8.232 8.232 8.179 0.053 RESID 172 (V): N 122.666 122.666 118.397 4.269 RESID 172 (V): HA 3.778 3.778 3.855 -0.077 RESID 172 (V): CA 65.539 65.539 64.373 1.166 RESID 172 (V): CB 31.855 31.855 31.759 0.097 RESID 172 (V): H 7.872 7.872 7.951 -0.079 RESID 173 (F): N 121.872 121.872 122.617 -0.745 RESID 173 (F): HA 4.380 4.380 4.403 -0.023 RESID 173 (F): CA 61.464 61.464 61.359 0.105 RESID 173 (F): CB 39.274 39.274 39.328 -0.054 RESID 173 (F): H 8.250 8.250 7.708 0.542 RESID 174 (V): N 117.535 117.535 118.701 -1.166 RESID 174 (V): HA 3.043 3.043 3.164 -0.121 RESID 174 (V): CA 66.903 66.903 66.314 0.589 RESID 174 (V): CB 31.371 31.371 31.248 0.123 RESID 174 (V): H 8.138 8.138 8.085 0.053 RESID 175 (A): N 121.129 121.129 121.620 -0.491 RESID 175 (A): HA 4.126 4.126 3.950 0.176 RESID 175 (A): CA 54.768 54.768 54.860 -0.092 RESID 175 (A): CB 18.015 18.015 18.428 -0.413 RESID 175 (A): H 7.396 7.396 7.510 -0.114 RESID 176 (Q): N 120.043 120.043 116.545 3.498 RESID 176 (Q): HA 4.079 4.079 4.116 -0.037 RESID 176 (Q): CA 58.962 58.962 57.763 1.199 RESID 176 (Q): CB 28.049 28.049 29.305 -1.256 RESID 176 (Q): H 8.721 8.721 7.487 1.234 RESID 177 (Y): N 127.981 127.981 123.283 4.698 RESID 177 (Y): HA 3.591 3.591 3.938 -0.347 RESID 177 (Y): CA 61.562 61.562 61.441 0.121 RESID 177 (Y): CB 37.978 37.978 38.021 -0.043 RESID 177 (Y): H 9.002 9.002 8.322 0.680 RESID 178 (A): N 119.796 119.796 119.102 0.694 RESID 178 (A): HA 4.030 4.030 3.942 0.088 RESID 178 (A): CA 55.405 55.405 55.074 0.331 RESID 178 (A): CB 17.969 17.969 17.739 0.230 RESID 178 (A): H 8.392 8.392 8.233 0.159 RESID 179 (D): N 117.823 117.823 118.625 -0.802 RESID 179 (D): HA 4.419 4.419 4.334 0.085 RESID 179 (D): CA 57.296 57.296 57.419 -0.123 RESID 179 (D): CB 41.803 41.803 40.724 1.079 RESID 179 (D): H 8.379 8.379 7.614 0.765 RESID 180 (T): N 117.846 117.846 116.066 1.780 RESID 180 (T): HA 4.179 4.179 3.960 0.219 RESID 180 (T): CA 67.378 67.378 65.857 1.521 RESID 180 (T): CB 67.733 67.733 68.527 -0.794 RESID 180 (T): H 8.255 8.255 7.621 0.634 RESID 181 (V): N 120.101 120.101 121.274 -1.173 RESID 181 (V): HA 3.181 3.181 3.532 -0.351 RESID 181 (V): CA 67.780 67.780 66.704 1.077 RESID 181 (V): CB 30.931 30.931 30.931 0.000 RESID 181 (V): H 7.772 7.772 7.717 0.055 RESID 182 (K): N 119.144 119.144 119.141 0.003 RESID 182 (K): HA 3.630 3.630 3.928 -0.298 RESID 182 (K): CA 60.361 60.361 59.148 1.213 RESID 182 (K): CB 32.280 32.280 32.060 0.220 RESID 182 (K): H 7.758 7.758 7.502 0.256 RESID 183 (Q): N 116.269 116.269 118.406 -2.137 RESID 183 (Q): HA 3.985 3.985 4.003 -0.018 RESID 183 (Q): CA 59.283 59.283 58.730 0.553 RESID 183 (Q): CB 29.323 29.323 28.576 0.747 RESID 183 (Q): H 8.114 8.114 8.192 -0.078 RESID 184 (L): N 119.688 119.688 119.290 0.398 RESID 184 (L): HA 3.635 3.635 3.771 -0.136 RESID 184 (L): CA 57.041 57.041 57.136 -0.095 RESID 184 (L): CB 42.060 42.060 41.595 0.465 RESID 184 (L): H 8.000 8.000 7.688 0.312 RESID 185 (V): N 121.017 121.017 115.313 5.704 RESID 185 (V): HA 3.512 3.512 3.822 -0.310 RESID 185 (V): CA 65.742 65.742 64.938 0.804 RESID 185 (V): CB 31.564 31.564 31.876 -0.312 RESID 185 (V): H 8.494 8.494 7.501 0.993 RESID 186 (E): N 117.535 117.535 116.497 1.038 RESID 186 (E): HA 4.120 4.120 4.330 -0.210 RESID 186 (E): CA 57.159 57.159 56.904 0.255 RESID 186 (E): CB 29.789 29.789 29.892 -0.103 RESID 186 (E): H 7.541 7.541 7.572 -0.031 RESID 187 (K): N 121.929 121.929 119.763 2.166 RESID 187 (K): HA 4.126 4.126 4.285 -0.159 RESID 187 (K): CA 57.748 57.748 56.010 1.738 RESID 187 (K): CB 32.718 32.718 32.165 0.553 RESID 187 (K): H 7.358 7.358 7.230 0.128 N HA C CA CB H RESID 1 (A): 5.216 0.473 ----- -1.656 0.817 -0.477 RESID 2 (Q): 3.902 -0.072 ----- -0.337 -1.806 0.280 RESID 3 (I): 1.236 -0.389 ----- 1.630 -1.335 -0.153 RESID 4 (T): 3.702 -0.092 ----- 0.050 -0.191 0.152 RESID 5 (D): 3.409 0.039 ----- 1.043 1.586 -0.118 RESID 6 (G): 2.504 ----- ----- -0.076 ----- -0.137 RESID 7 (K): 1.349 0.066 ----- -0.117 -1.810 0.375 RESID 8 (Q): -0.207 -0.449 ----- 1.379 -2.834 0.407 RESID 9 (Y): -1.853 -0.361 ----- -0.923 -0.274 0.120 RESID 10 (I): 0.913 -0.011 ----- 0.646 0.353 0.142 RESID 11 (T): 8.209 0.091 ----- 0.962 -0.882 0.902 RESID 12 (L): 5.963 0.102 ----- -0.067 -0.819 0.274 RESID 13 (D): 0.787 0.000 ----- -0.252 -0.415 -0.200 RESID 14 (K): -0.090 0.021 ----- -1.015 -0.831 -0.497 RESID 15 (P): ----- 0.183 ----- -0.632 1.464 ----- RESID 16 (I): ----- 0.041 ----- -2.376 -1.844 ----- RESID 17 (A): 4.568 0.243 ----- 0.784 1.512 0.017 RESID 18 (G): ----- ----- ----- -0.322 ----- ----- RESID 20 (P): ----- -0.009 ----- 0.154 -0.589 ----- RESID 23 (L): ----- 0.506 ----- -0.663 -0.088 ----- RESID 24 (E): 8.033 0.874 ----- -1.713 1.677 1.084 RESID 25 (F): -1.090 1.709 ----- -0.757 2.698 0.660 RESID 26 (F): 1.110 -0.322 ----- -1.653 2.639 0.962 RESID 27 (S): -4.600 -1.302 ----- -1.212 -1.359 -1.790 RESID 28 (F): 7.473 0.434 ----- 5.223 0.735 2.235 RESID 29 (Y): -1.204 -0.050 ----- 1.703 1.723 0.960 RESID 30 (C): 1.640 0.288 ----- -3.968 19.356 -0.797 RESID 31 (P): ----- 0.239 ----- 0.868 -0.281 ----- RESID 32 (H): ----- 0.396 ----- -1.471 1.542 ----- RESID 33 (C): 1.362 0.359 ----- 2.703 8.228 0.514 RESID 34 (Y): 0.434 -1.554 ----- -2.249 -0.901 0.178 RESID 35 (Q): 0.928 -0.261 ----- -0.477 -0.412 -0.327 RESID 36 (F): 4.850 -0.248 ----- 1.866 0.590 0.768 RESID 37 (E): 0.472 -0.015 ----- 1.606 -0.279 0.011 RESID 38 (E): -2.808 0.016 ----- -1.018 -2.517 0.323 RESID 39 (V): -2.425 0.206 ----- -0.724 -0.274 -0.702 RESID 40 (L): -0.703 0.005 ----- -0.420 0.961 0.316 RESID 41 (H): -2.855 0.295 ----- -1.046 -1.261 -0.902 RESID 42 (V): 0.374 -0.519 ----- 1.661 0.004 0.406 RESID 43 (S): -1.348 -0.121 ----- -1.242 -0.383 -0.301 RESID 44 (D): 1.693 0.020 ----- 0.156 0.608 0.250 RESID 45 (N): 0.657 -0.217 ----- 1.286 0.812 0.263 RESID 46 (V): 0.342 -0.233 ----- 0.444 -0.595 0.178 RESID 47 (R): -0.665 -0.090 ----- 0.109 0.356 0.168 RESID 48 (Q): -2.371 -0.028 ----- -0.481 0.306 -0.175 RESID 49 (K): 1.165 -0.094 ----- -0.725 -0.303 -0.568 RESID 50 (L): -3.380 0.125 ----- -0.551 -0.828 -0.198 RESID 51 (P): ----- -0.191 ----- 0.442 -1.112 ----- RESID 52 (E): 6.826 -0.227 ----- 1.762 1.565 0.152 RESID 53 (G): 4.325 ----- ----- -0.584 ----- 0.725 RESID 54 (T): 0.726 0.242 ----- -0.670 -0.301 0.116 RESID 55 (K): 11.162 0.387 ----- -1.164 0.561 0.569 RESID 56 (M): 0.763 0.599 ----- -1.727 0.820 0.035 RESID 57 (T): 4.805 -0.198 ----- 0.971 0.349 -0.272 RESID 58 (K): 7.268 0.539 ----- -2.221 0.855 0.457 RESID 59 (Y): 3.727 0.889 ----- -4.471 0.877 0.543 RESID 60 (H): 7.725 -1.020 ----- 2.474 -1.425 1.470 RESID 61 (V): -0.507 -0.013 ----- -1.664 -2.076 -1.848 RESID 62 (E): ----- -0.518 ----- -0.588 0.365 ----- RESID 63 (F): -10.122 0.279 ----- -1.407 -1.454 -1.716 RESID 64 (L): -0.668 0.344 ----- -0.204 -0.462 -0.881 RESID 65 (G): -1.626 ----- ----- -0.914 ----- -0.106 RESID 66 (P): ----- 0.117 ----- 0.103 -0.318 ----- RESID 67 (L): -3.653 0.698 ----- -1.796 -0.283 -0.486 RESID 68 (G): -0.916 ----- ----- 2.112 ----- -0.241 RESID 69 (K): 3.349 -0.061 ----- 2.341 -0.469 0.935 RESID 70 (D): 1.068 0.204 ----- -0.205 1.682 0.182 RESID 71 (L): -1.075 0.499 ----- -0.927 1.569 0.980 RESID 72 (T): 7.267 1.301 ----- 2.087 0.620 0.089 RESID 73 (Q): 4.593 -0.147 ----- 1.071 -2.519 0.409 RESID 74 (A): 0.443 -0.058 ----- -0.428 0.648 1.132 RESID 75 (W): 0.961 0.439 ----- -1.225 -0.390 0.623 RESID 76 (A): -1.350 -0.076 ----- -0.032 2.064 -0.291 RESID 77 (V): -0.084 -0.308 ----- 0.615 -1.469 0.696 RESID 78 (A): -0.558 0.022 ----- -0.373 -0.516 0.798 RESID 79 (I): 0.599 -0.243 ----- -0.667 0.449 -0.100 RESID 80 (A): 4.160 -0.174 ----- 0.421 -0.716 1.276 RESID 81 (L): -1.710 0.022 ----- -0.071 0.388 1.098 RESID 82 (G): 4.091 ----- ----- 1.640 ----- -0.242 RESID 83 (V): -3.062 0.543 ----- -2.043 -1.020 1.024 RESID 84 (E): 3.625 -0.098 ----- 0.525 0.863 2.136 RESID 85 (D): -0.804 0.195 ----- -0.931 -0.286 0.118 RESID 86 (K): 2.497 0.356 ----- -1.037 0.696 0.041 RESID 87 (I): -2.216 -0.212 ----- -0.915 2.122 0.016 RESID 88 (T): 2.182 -0.339 ----- 4.274 -1.452 -0.038 RESID 89 (A): -1.079 0.206 ----- 0.553 -1.320 1.233 RESID 90 (P): ----- 0.068 ----- -0.393 0.184 ----- RESID 91 (M): 0.799 0.045 ----- -1.486 -2.323 0.392 RESID 92 (F): 2.299 0.251 ----- 3.824 1.121 -0.124 RESID 93 (E): -2.543 -0.029 ----- -0.425 -0.200 -0.457 RESID 94 (A): 2.687 -0.197 ----- 0.048 -0.392 0.951 RESID 95 (V): -2.130 0.037 ----- 0.650 0.180 0.770 RESID 96 (Q): -4.840 0.368 ----- 1.000 0.697 0.086 RESID 97 (K): -1.711 0.617 ----- -1.459 -0.374 0.559 RESID 98 (T): 2.932 0.027 ----- 0.380 -1.755 0.552 RESID 99 (Q): -2.973 0.008 ----- 0.136 -0.664 -1.266 RESID 100 (T): -4.772 0.009 ----- -1.021 -1.373 -0.018 RESID 101 (V): -1.857 0.435 ----- -2.644 -0.403 -0.387 RESID 102 (Q): 2.378 -0.030 ----- -0.638 -1.500 1.093 RESID 103 (S): 1.890 0.098 ----- 0.091 0.758 0.176 RESID 104 (V): -2.222 0.132 ----- -1.235 -0.636 -0.004 RESID 105 (A): 4.599 0.075 ----- 0.076 0.510 -0.306 RESID 106 (D): 0.172 -0.124 ----- -0.460 1.407 -0.478 RESID 107 (I): 0.552 -0.674 ----- 1.070 -0.224 -0.154 RESID 108 (R): 0.440 -0.630 ----- 0.621 1.662 -1.557 RESID 109 (K): -3.153 -0.154 ----- -0.566 -0.081 -0.330 RESID 110 (V): -1.375 -0.266 ----- 0.275 -0.420 -0.407 RESID 111 (F): 0.444 -0.262 ----- -1.081 0.397 -0.483 RESID 112 (V): 1.443 0.694 ----- -1.082 -0.206 0.789 RESID 113 (D): 2.419 0.067 ----- -0.335 -0.991 0.378 RESID 114 (A): 1.797 0.227 ----- -0.668 -1.089 -0.620 RESID 115 (G): -0.445 ----- ----- 0.594 ----- 0.225 RESID 116 (V): 4.672 -0.296 ----- 1.215 -2.249 0.340 RESID 117 (K): 1.204 -0.086 ----- 0.385 -1.270 0.078 RESID 118 (G): 5.752 ----- ----- 0.813 ----- 0.614 RESID 119 (E): -0.639 -0.104 ----- 0.855 -0.648 0.998 RESID 120 (D): 0.518 0.132 ----- -0.881 -1.077 -0.583 RESID 121 (Y): 3.283 -0.419 ----- -0.064 -0.660 0.149 RESID 122 (D): 0.837 -0.235 ----- 0.965 -1.204 0.846 RESID 123 (A): -1.130 0.008 ----- -0.103 -0.992 -0.252 RESID 124 (A): -2.188 0.027 ----- -0.470 0.404 -0.374 RESID 125 (W): 2.036 -0.737 ----- 1.094 -0.969 0.917 RESID 126 (N): -2.435 0.135 ----- -0.314 0.993 -0.753 RESID 127 (S): 0.604 -0.044 ----- 1.205 0.456 0.038 RESID 128 (F): ----- -0.061 ----- -0.066 -0.838 ----- RESID 129 (V): 0.515 0.017 ----- -1.887 0.302 0.640 RESID 130 (V): 3.942 0.049 ----- 0.072 -0.061 -0.367 RESID 131 (K): 2.683 0.061 ----- 0.337 0.248 0.466 RESID 132 (S): 1.089 -0.011 ----- -0.359 -0.834 0.208 RESID 133 (L): 1.857 0.217 ----- -0.371 1.935 0.133 RESID 134 (V): 3.775 -0.549 ----- 2.386 -0.714 0.117 RESID 135 (A): 1.620 0.165 ----- 0.353 -0.561 -0.156 RESID 136 (Q): 2.208 0.064 ----- 0.339 0.422 0.651 RESID 137 (Q): 1.237 -0.727 ----- 1.728 2.397 0.311 RESID 138 (E): 3.975 -0.192 ----- 1.209 -0.409 0.106 RESID 139 (K): 4.694 -0.300 ----- 2.030 -1.213 0.765 RESID 140 (A): -0.250 -0.443 ----- 2.112 -1.713 0.221 RESID 141 (A): -3.676 -0.546 ----- 1.231 -1.635 -0.910 RESID 142 (A): 0.511 0.130 ----- 0.149 -0.237 0.351 RESID 143 (D): 3.027 -0.239 ----- 3.172 0.060 1.001 RESID 144 (L): ----- 0.161 ----- -1.135 1.766 ----- RESID 145 (Q): 0.687 -0.620 ----- 0.125 -4.240 -0.487 RESID 146 (L): 1.224 -0.541 ----- 0.648 -0.610 -0.153 RESID 147 (Q): 2.108 -0.182 ----- -0.248 0.080 0.448 RESID 148 (G): -2.225 ----- ----- 0.725 ----- -0.607 RESID 149 (V): -8.103 -0.072 ----- -1.220 2.886 0.080 RESID 150 (P): ----- -0.116 ----- -0.926 2.301 ----- RESID 151 (A): 0.328 0.010 ----- -0.326 2.151 -0.613 RESID 152 (M): 2.520 0.450 ----- 0.987 0.659 -0.261 RESID 153 (Y): 2.299 0.282 ----- 1.248 2.552 0.593 RESID 154 (V): 3.020 ----- ----- ----- -0.771 0.646 RESID 155 (N): ----- 0.425 ----- 0.652 -0.966 ----- RESID 156 (G): 2.050 ----- ----- 0.152 ----- 1.003 RESID 157 (K): 0.834 0.252 ----- 1.060 2.144 -0.110 RESID 158 (Y): -2.068 0.512 ----- -1.560 0.322 -0.538 RESID 159 (Q): 6.621 -0.627 ----- -0.842 -1.412 0.355 RESID 160 (L): 9.717 -0.380 ----- -0.961 -2.449 0.061 RESID 161 (N): -1.501 0.182 ----- -0.500 -0.364 -0.378 RESID 162 (P): ----- -0.102 ----- 0.031 -0.043 ----- RESID 163 (Q): -1.092 -0.240 ----- 1.427 -1.219 0.167 RESID 164 (G): -1.054 ----- ----- -0.529 ----- -0.131 RESID 165 (M): 1.705 -0.200 ----- 0.025 -2.308 -0.446 RESID 166 (D): -0.130 -0.094 ----- -0.910 0.114 -0.055 RESID 167 (T): -6.573 -0.517 ----- -0.519 -0.016 -0.264 RESID 168 (S): 0.086 -0.304 ----- 0.279 -0.815 0.022 RESID 169 (N): 0.986 -0.145 ----- -0.867 0.913 -1.237 RESID 170 (M): 8.139 0.501 ----- -0.250 2.656 0.821 RESID 171 (D): -0.538 0.020 ----- -0.254 -1.193 0.053 RESID 172 (V): 4.269 -0.077 ----- 1.166 0.097 -0.079 RESID 173 (F): -0.745 -0.023 ----- 0.105 -0.054 0.542 RESID 174 (V): -1.166 -0.121 ----- 0.589 0.123 0.053 RESID 175 (A): -0.491 0.176 ----- -0.092 -0.413 -0.114 RESID 176 (Q): 3.498 -0.037 ----- 1.199 -1.256 1.234 RESID 177 (Y): 4.698 -0.347 ----- 0.121 -0.043 0.680 RESID 178 (A): 0.694 0.088 ----- 0.331 0.230 0.159 RESID 179 (D): -0.802 0.085 ----- -0.123 1.079 0.765 RESID 180 (T): 1.780 0.219 ----- 1.521 -0.794 0.634 RESID 181 (V): -1.173 -0.351 ----- 1.077 0.000 0.055 RESID 182 (K): 0.003 -0.298 ----- 1.213 0.220 0.256 RESID 183 (Q): -2.137 -0.018 ----- 0.553 0.747 -0.078 RESID 184 (L): 0.398 -0.136 ----- -0.095 0.465 0.312 RESID 185 (V): 5.704 -0.310 ----- 0.804 -0.312 0.993 RESID 186 (E): 1.038 -0.210 ----- 0.255 -0.103 -0.031 RESID 187 (K): 2.166 -0.159 ----- 1.738 0.553 0.128 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 168 Average Difference: -1.028 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 195 Average Difference: -0.001 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 184 Average Difference: -0.053 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 2.000 ppm Count: 174 Average Difference: -0.063 +/- 2.005 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 168 Average Difference: -0.147 +/- 0.641 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.514 0.257 RESID 0 (N): CA 53.288 53.288 53.843 -0.555 RESID 0 (N): CB 38.921 38.921 37.762 1.159 RESID 1 (A): N 125.275 125.275 122.557 2.718 RESID 1 (A): HA 4.319 4.319 4.352 -0.033 RESID 1 (A): CA 52.033 52.033 52.181 -0.148 RESID 1 (A): CB 19.124 19.124 17.983 1.141 RESID 1 (A): H 8.441 8.441 7.888 0.553 RESID 2 (Q): N 121.120 121.120 119.601 1.519 RESID 2 (Q): HA 4.479 4.479 4.559 -0.080 RESID 2 (Q): CA 55.413 55.413 55.389 0.024 RESID 2 (Q): CB 29.494 29.494 31.983 -2.489 RESID 2 (Q): H 8.334 8.334 7.912 0.422 RESID 3 (I): N 120.380 120.380 120.779 -0.399 RESID 3 (I): HA 4.411 4.411 4.660 -0.249 RESID 3 (I): CA 60.793 60.793 60.035 0.758 RESID 3 (I): CB 39.691 39.691 39.603 0.088 RESID 3 (I): H 8.197 8.197 8.345 -0.148 RESID 4 (T): N 120.223 120.223 117.042 3.181 RESID 4 (T): HA 4.566 4.566 4.536 0.030 RESID 4 (T): CA 61.500 61.500 61.552 -0.052 RESID 4 (T): CB 71.727 71.727 71.530 0.197 RESID 4 (T): H 9.119 9.119 8.207 0.912 RESID 5 (D): N 128.193 128.193 123.504 4.689 RESID 5 (D): HA 3.146 3.146 2.963 0.183 RESID 5 (D): CA 55.349 55.349 54.483 0.867 RESID 5 (D): CB 41.001 41.001 40.373 0.627 RESID 5 (D): H 8.510 8.510 8.533 -0.023 RESID 6 (G): N 117.400 117.400 112.733 4.667 RESID 6 (G): CA 44.982 44.982 45.929 -0.947 RESID 6 (G): H 8.608 8.608 8.625 -0.017 RESID 7 (K): N 122.122 122.122 121.607 0.515 RESID 7 (K): HA 4.602 4.602 4.285 0.317 RESID 7 (K): CA 56.664 56.664 57.537 -0.873 RESID 7 (K): CB 31.763 31.763 32.994 -1.231 RESID 7 (K): H 8.131 8.131 7.397 0.734 RESID 8 (Q): N 115.920 115.920 114.927 0.993 RESID 8 (Q): HA 4.129 4.129 4.478 -0.349 RESID 8 (Q): CA 59.067 59.067 56.588 2.479 RESID 8 (Q): CB 27.086 27.086 30.598 -3.512 RESID 8 (Q): H 8.548 8.548 7.612 0.936 RESID 9 (Y): N 112.118 112.118 114.279 -2.161 RESID 9 (Y): HA 5.118 5.118 5.411 -0.293 RESID 9 (Y): CA 54.738 54.738 55.962 -1.224 RESID 9 (Y): CB 41.177 41.177 41.295 -0.118 RESID 9 (Y): H 7.572 7.572 7.395 0.177 RESID 10 (I): N 119.488 119.488 119.013 0.475 RESID 10 (I): HA 4.581 4.581 4.519 0.062 RESID 10 (I): CA 58.998 58.998 58.401 0.597 RESID 10 (I): CB 42.003 42.003 41.182 0.821 RESID 10 (I): H 9.365 9.365 9.221 0.144 RESID 11 (T): N 126.054 126.054 118.224 7.830 RESID 11 (T): HA 4.837 4.837 4.980 -0.143 RESID 11 (T): CA 63.376 63.376 61.549 1.827 RESID 11 (T): CB 68.487 68.487 69.963 -1.476 RESID 11 (T): H 9.153 9.153 8.282 0.871 RESID 12 (L): N 129.370 129.370 123.638 5.732 RESID 12 (L): HA 4.249 4.249 4.555 -0.306 RESID 12 (L): CA 55.286 55.286 54.300 0.986 RESID 12 (L): CB 41.506 41.506 42.599 -1.093 RESID 12 (L): H 8.636 8.636 8.049 0.587 RESID 13 (D): N 122.179 122.179 122.377 -0.198 RESID 13 (D): HA 4.438 4.438 4.494 -0.056 RESID 13 (D): CA 55.724 55.724 55.798 -0.074 RESID 13 (D): CB 40.885 40.885 41.401 -0.516 RESID 13 (D): H 8.494 8.494 8.458 0.036 RESID 14 (K): N 119.361 119.361 120.186 -0.825 RESID 14 (K): HA 4.762 4.762 4.676 0.086 RESID 14 (K): CA 52.487 52.487 53.749 -1.262 RESID 14 (K): CB 32.903 32.903 33.639 -0.736 RESID 14 (K): H 7.714 7.714 8.131 -0.417 RESID 15 (P): HA 4.603 4.603 4.510 0.093 RESID 15 (P): CA 62.261 62.261 63.066 -0.805 RESID 15 (P): CB 32.697 32.697 30.353 2.344 RESID 16 (I): HA 4.362 4.362 4.186 0.176 RESID 16 (I): CA 58.576 58.576 60.960 -2.384 RESID 16 (I): CB 38.242 38.242 40.555 -2.313 RESID 17 (A): N 130.287 130.287 128.427 1.860 RESID 17 (A): HA 4.348 4.348 4.172 0.176 RESID 17 (A): CA 52.651 52.651 52.879 -0.228 RESID 17 (A): CB 19.344 19.344 18.832 0.512 RESID 17 (A): H 8.396 8.396 8.556 -0.160 RESID 18 (G): CA 45.218 45.218 44.402 0.816 RESID 20 (P): HA 4.401 4.401 4.239 0.162 RESID 20 (P): CA 63.392 63.392 63.297 0.095 RESID 20 (P): CB 31.678 31.678 30.582 1.096 RESID 23 (L): HA 5.038 5.038 4.893 0.145 RESID 23 (L): CA 52.966 52.966 54.730 -1.764 RESID 23 (L): CB 46.113 46.113 45.882 0.231 RESID 24 (E): N 127.720 127.720 117.902 9.818 RESID 24 (E): HA 5.605 5.605 4.966 0.639 RESID 24 (E): CA 53.438 53.438 53.563 -0.126 RESID 24 (E): CB 33.704 33.704 32.709 0.995 RESID 24 (E): H 8.973 8.973 8.072 0.901 RESID 25 (F): N 121.108 121.108 117.971 3.137 RESID 25 (F): HA 6.066 6.066 4.593 1.473 RESID 25 (F): CA 55.945 55.945 57.117 -1.172 RESID 25 (F): CB 44.006 44.006 43.029 0.977 RESID 25 (F): H 9.266 9.266 8.610 0.656 RESID 26 (F): N 120.125 120.125 120.281 -0.156 RESID 26 (F): HA 4.781 4.781 4.916 -0.135 RESID 26 (F): CA 54.838 54.838 56.237 -1.399 RESID 26 (F): CB 43.604 43.604 43.182 0.422 RESID 26 (F): H 8.957 8.957 7.990 0.967 RESID 27 (S): N 109.643 109.643 114.236 -4.593 RESID 27 (S): HA 3.584 3.584 4.038 -0.454 RESID 27 (S): CA 54.556 54.556 55.022 -0.466 RESID 27 (S): CB 64.711 64.711 65.653 -0.942 RESID 27 (S): H 6.543 6.543 8.376 -1.833 RESID 28 (F): N 132.096 132.096 122.795 9.301 RESID 28 (F): HA 4.367 4.367 3.595 0.772 RESID 28 (F): CA 62.530 62.530 56.788 5.742 RESID 28 (F): CB 38.643 38.643 37.743 0.900 RESID 28 (F): H 11.199 11.199 8.684 2.515 RESID 29 (Y): N 115.582 115.582 117.583 -2.001 RESID 29 (Y): HA 4.369 4.369 4.511 -0.142 RESID 29 (Y): CA 59.845 59.845 57.826 2.019 RESID 29 (Y): CB 39.781 39.781 38.224 1.556 RESID 29 (Y): H 8.619 8.619 7.733 0.886 RESID 30 (C): N 121.025 121.025 118.390 2.635 RESID 30 (C): HA 5.006 5.006 4.974 0.032 RESID 30 (C): CA 52.459 52.459 55.106 -2.647 RESID 30 (C): CB 46.378 46.378 28.481 17.897 RESID 30 (C): H 7.284 7.284 7.731 -0.447 RESID 31 (P): HA 5.077 5.077 4.765 0.312 RESID 31 (P): CA 65.973 65.973 64.632 1.341 RESID 31 (P): CB 32.208 32.208 32.385 -0.177 RESID 32 (H): HA 4.604 4.604 4.212 0.392 RESID 32 (H): CA 58.447 58.447 60.487 -2.040 RESID 32 (H): CB 30.054 30.054 28.848 1.206 RESID 33 (C): N 117.365 117.365 117.521 -0.156 RESID 33 (C): HA 4.539 4.539 4.156 0.383 RESID 33 (C): CA 63.192 63.192 62.439 0.753 RESID 33 (C): CB 33.843 33.843 26.011 7.832 RESID 33 (C): H 8.921 8.921 8.419 0.502 RESID 34 (Y): N 123.491 123.491 120.871 2.620 RESID 34 (Y): HA 2.762 2.762 4.272 -1.510 RESID 34 (Y): CA 60.433 60.433 62.392 -1.959 RESID 34 (Y): CB 37.485 37.485 38.327 -0.842 RESID 34 (Y): H 7.650 7.650 7.645 0.005 RESID 35 (Q): N 118.639 118.639 116.612 2.027 RESID 35 (Q): HA 3.712 3.712 4.028 -0.316 RESID 35 (Q): CA 58.410 58.410 59.166 -0.756 RESID 35 (Q): CB 27.933 27.933 28.534 -0.601 RESID 35 (Q): H 7.641 7.641 7.897 -0.256 RESID 36 (F): N 121.254 121.254 117.844 3.410 RESID 36 (F): HA 4.030 4.030 4.261 -0.231 RESID 36 (F): CA 60.801 60.801 59.901 0.900 RESID 36 (F): CB 38.919 38.919 38.491 0.428 RESID 36 (F): H 8.721 8.721 8.440 0.281 RESID 37 (E): N 116.279 116.279 116.171 0.108 RESID 37 (E): HA 4.327 4.327 4.244 0.083 RESID 37 (E): CA 57.784 57.784 56.358 1.426 RESID 37 (E): CB 30.856 30.856 30.414 0.442 RESID 37 (E): H 7.705 7.705 7.815 -0.110 RESID 38 (E): N 112.285 112.285 116.788 -4.503 RESID 38 (E): HA 4.006 4.006 3.714 0.292 RESID 38 (E): CA 55.578 55.578 56.983 -1.405 RESID 38 (E): CB 29.783 29.783 31.861 -2.078 RESID 38 (E): H 7.870 7.870 7.911 -0.041 RESID 39 (V): N 117.365 117.365 118.893 -1.528 RESID 39 (V): HA 4.008 4.008 4.063 -0.055 RESID 39 (V): CA 63.965 63.965 63.027 0.938 RESID 39 (V): CB 32.360 32.360 32.713 -0.353 RESID 39 (V): H 6.850 6.850 7.555 -0.705 RESID 40 (L): N 116.098 116.098 116.913 -0.815 RESID 40 (L): HA 4.093 4.093 4.037 0.056 RESID 40 (L): CA 55.099 55.099 56.252 -1.153 RESID 40 (L): CB 43.113 43.113 42.091 1.022 RESID 40 (L): H 8.171 8.171 7.817 0.354 RESID 41 (H): N 111.930 111.930 114.381 -2.451 RESID 41 (H): HA 4.506 4.506 4.235 0.271 RESID 41 (H): CA 55.467 55.467 56.918 -1.451 RESID 41 (H): CB 25.603 25.603 26.896 -1.293 RESID 41 (H): H 6.459 6.459 7.395 -0.936 RESID 42 (V): N 120.465 120.465 121.448 -0.983 RESID 42 (V): HA 3.028 3.028 3.418 -0.390 RESID 42 (V): CA 67.972 67.972 66.597 1.375 RESID 42 (V): CB 30.886 30.886 31.107 -0.221 RESID 42 (V): H 8.621 8.621 8.374 0.247 RESID 43 (S): N 113.968 113.968 115.615 -1.647 RESID 43 (S): HA 4.002 4.002 3.976 0.026 RESID 43 (S): CA 61.242 61.242 62.289 -1.047 RESID 43 (S): CB 62.565 62.565 62.856 -0.291 RESID 43 (S): H 8.040 8.040 7.837 0.203 RESID 44 (D): N 121.731 121.731 119.623 2.108 RESID 44 (D): HA 4.414 4.414 4.461 -0.047 RESID 44 (D): CA 57.232 57.232 56.496 0.736 RESID 44 (D): CB 41.032 41.032 40.673 0.359 RESID 44 (D): H 8.215 8.215 8.732 -0.517 RESID 45 (N): N 118.906 118.906 118.027 0.879 RESID 45 (N): HA 4.272 4.272 4.506 -0.234 RESID 45 (N): CA 57.322 57.322 56.225 1.097 RESID 45 (N): CB 39.627 39.627 39.053 0.574 RESID 45 (N): H 7.860 7.860 7.699 0.161 RESID 46 (V): N 119.934 119.934 118.990 0.944 RESID 46 (V): HA 3.465 3.465 3.636 -0.171 RESID 46 (V): CA 66.801 66.801 66.672 0.129 RESID 46 (V): CB 31.349 31.349 31.692 -0.343 RESID 46 (V): H 8.583 8.583 8.421 0.162 RESID 47 (R): N 119.655 119.655 120.300 -0.645 RESID 47 (R): HA 3.821 3.821 3.943 -0.122 RESID 47 (R): CA 59.802 59.802 59.419 0.383 RESID 47 (R): CB 30.338 30.338 29.886 0.452 RESID 47 (R): H 8.522 8.522 7.818 0.704 RESID 48 (Q): N 115.072 115.072 116.977 -1.905 RESID 48 (Q): HA 4.118 4.118 4.200 -0.082 RESID 48 (Q): CA 57.729 57.729 58.005 -0.276 RESID 48 (Q): CB 29.010 29.010 28.641 0.369 RESID 48 (Q): H 7.605 7.605 7.771 -0.166 RESID 49 (K): N 116.858 116.858 116.143 0.715 RESID 49 (K): HA 4.422 4.422 4.544 -0.122 RESID 49 (K): CA 54.805 54.805 55.639 -0.834 RESID 49 (K): CB 33.648 33.648 34.265 -0.617 RESID 49 (K): H 7.460 7.460 8.028 -0.568 RESID 50 (L): N 119.786 119.786 122.715 -2.929 RESID 50 (L): HA 4.399 4.399 4.324 0.075 RESID 50 (L): CA 52.928 52.928 53.539 -0.611 RESID 50 (L): CB 40.954 40.954 41.879 -0.925 RESID 50 (L): H 7.215 7.215 7.334 -0.119 RESID 51 (P): HA 4.476 4.476 4.566 -0.090 RESID 51 (P): CA 62.272 62.272 62.243 0.029 RESID 51 (P): CB 31.454 31.454 32.201 -0.747 RESID 52 (E): N 126.400 126.400 121.681 4.719 RESID 52 (E): HA 4.100 4.100 4.213 -0.113 RESID 52 (E): CA 58.115 58.115 56.948 1.167 RESID 52 (E): CB 29.336 29.336 27.100 2.236 RESID 52 (E): H 8.935 8.935 8.717 0.218 RESID 53 (G): N 113.671 113.671 108.805 4.866 RESID 53 (G): CA 44.846 44.846 45.594 -0.748 RESID 53 (G): H 8.948 8.948 8.015 0.933 RESID 54 (T): N 118.129 118.129 117.246 0.883 RESID 54 (T): HA 4.161 4.161 4.134 0.027 RESID 54 (T): CA 63.707 63.707 64.149 -0.442 RESID 54 (T): CB 68.784 68.784 69.235 -0.451 RESID 54 (T): H 7.696 7.696 7.717 -0.021 RESID 55 (K): N 129.892 129.892 120.489 9.403 RESID 55 (K): HA 4.375 4.375 4.010 0.365 RESID 55 (K): CA 55.835 55.835 56.888 -1.053 RESID 55 (K): CB 33.448 33.448 32.041 1.407 RESID 55 (K): H 8.757 8.757 8.405 0.352 RESID 56 (M): N 125.391 125.391 125.238 0.153 RESID 56 (M): HA 5.258 5.258 4.297 0.961 RESID 56 (M): CA 54.436 54.436 57.323 -2.887 RESID 56 (M): CB 34.394 34.394 32.624 1.770 RESID 56 (M): H 8.512 8.512 8.648 -0.136 RESID 57 (T): N 124.711 124.711 120.964 3.747 RESID 57 (T): HA 4.390 4.390 4.642 -0.252 RESID 57 (T): CA 61.942 61.942 61.320 0.622 RESID 57 (T): CB 70.952 70.952 70.384 0.568 RESID 57 (T): H 8.830 8.830 8.222 0.608 RESID 58 (K): N 126.113 126.113 126.260 -0.147 RESID 58 (K): HA 5.282 5.282 5.002 0.280 RESID 58 (K): CA 54.501 54.501 54.887 -0.386 RESID 58 (K): CB 35.417 35.417 35.554 -0.137 RESID 58 (K): H 8.739 8.739 8.390 0.349 RESID 59 (Y): N 127.472 127.472 122.823 4.649 RESID 59 (Y): HA 5.626 5.626 4.922 0.704 RESID 59 (Y): CA 51.825 51.825 55.633 -3.808 RESID 59 (Y): CB 40.685 40.685 41.275 -0.590 RESID 59 (Y): H 9.524 9.524 8.577 0.947 RESID 60 (H): N 123.656 123.656 117.929 5.727 RESID 60 (H): HA 4.384 4.384 5.156 -0.772 RESID 60 (H): CA 55.467 55.467 54.649 0.818 RESID 60 (H): CB 30.819 30.819 32.818 -1.999 RESID 60 (H): H 9.284 9.284 8.282 1.002 RESID 61 (V): N 112.397 112.397 123.175 -10.778 RESID 61 (V): HA 4.737 4.737 4.538 0.199 RESID 61 (V): CA 58.079 58.079 59.880 -1.801 RESID 61 (V): CB 33.885 33.885 33.419 0.466 RESID 61 (V): H 6.262 6.262 8.439 -2.177 RESID 62 (E): HA 4.041 4.041 4.572 -0.531 RESID 62 (E): CA 56.328 56.328 56.636 -0.309 RESID 62 (E): CB 29.752 29.752 29.534 0.218 RESID 63 (F): N 111.215 111.215 122.486 -11.271 RESID 63 (F): HA 4.571 4.571 4.316 0.255 RESID 63 (F): CA 57.709 57.709 60.180 -2.471 RESID 63 (F): CB 37.605 37.605 39.440 -1.835 RESID 63 (F): H 6.419 6.419 8.014 -1.595 RESID 64 (L): N 119.701 119.701 120.233 -0.532 RESID 64 (L): HA 4.695 4.695 4.471 0.224 RESID 64 (L): CA 53.812 53.812 54.951 -1.139 RESID 64 (L): CB 44.338 44.338 42.576 1.762 RESID 64 (L): H 6.396 6.396 7.689 -1.293 RESID 65 (G): N 108.957 108.957 110.078 -1.121 RESID 65 (G): CA 43.178 43.178 44.147 -0.968 RESID 65 (G): H 8.084 8.084 8.080 0.004 RESID 66 (P): HA 4.411 4.411 4.302 0.109 RESID 66 (P): CA 64.995 64.995 64.958 0.037 RESID 66 (P): CB 31.791 31.791 32.090 -0.299 RESID 67 (L): N 114.479 114.479 118.003 -3.524 RESID 67 (L): HA 5.467 5.467 4.813 0.654 RESID 67 (L): CA 52.893 52.893 54.687 -1.794 RESID 67 (L): CB 40.438 40.438 40.923 -0.485 RESID 67 (L): H 7.484 7.484 8.426 -0.942 RESID 68 (G): N 108.957 108.957 109.520 -0.563 RESID 68 (G): CA 49.507 49.507 47.456 2.051 RESID 68 (G): H 7.659 7.659 7.917 -0.258 RESID 69 (K): N 124.459 124.459 120.850 3.609 RESID 69 (K): HA 4.046 4.046 4.170 -0.124 RESID 69 (K): CA 61.036 61.036 58.241 2.795 RESID 69 (K): CB 31.592 31.592 32.118 -0.526 RESID 69 (K): H 9.149 9.149 7.995 1.154 RESID 70 (D): N 122.631 122.631 120.290 2.341 RESID 70 (D): HA 4.715 4.715 4.511 0.204 RESID 70 (D): CA 57.895 57.895 57.821 0.074 RESID 70 (D): CB 42.157 42.157 40.586 1.571 RESID 70 (D): H 8.519 8.519 8.293 0.226 RESID 71 (L): N 119.276 119.276 120.639 -1.363 RESID 71 (L): HA 4.237 4.237 3.816 0.421 RESID 71 (L): CA 57.277 57.277 58.209 -0.932 RESID 71 (L): CB 43.077 43.077 41.712 1.365 RESID 71 (L): H 9.421 9.421 8.624 0.797 RESID 72 (T): N 119.204 119.204 115.435 3.769 RESID 72 (T): HA 4.033 4.033 3.921 0.112 RESID 72 (T): CA 67.403 67.403 67.062 0.341 RESID 72 (T): CB 68.170 68.170 68.585 -0.415 RESID 72 (T): H 7.762 7.762 7.767 -0.005 RESID 73 (Q): N 125.845 125.845 121.534 4.311 RESID 73 (Q): HA 3.663 3.663 3.657 0.006 RESID 73 (Q): CA 59.403 59.403 58.744 0.659 RESID 73 (Q): CB 25.559 25.559 28.248 -2.689 RESID 73 (Q): H 7.822 7.822 7.803 0.019 RESID 74 (A): N 123.013 123.013 121.981 1.032 RESID 74 (A): HA 4.133 4.133 4.187 -0.054 RESID 74 (A): CA 54.904 54.904 55.034 -0.130 RESID 74 (A): CB 19.150 19.150 18.199 0.951 RESID 74 (A): H 8.966 8.966 8.211 0.755 RESID 75 (W): N 120.717 120.717 120.351 0.366 RESID 75 (W): HA 4.899 4.899 4.234 0.665 RESID 75 (W): CA 59.072 59.072 60.274 -1.202 RESID 75 (W): CB 29.591 29.591 29.849 -0.258 RESID 75 (W): H 8.932 8.932 8.244 0.688 RESID 76 (A): N 119.394 119.394 120.821 -1.427 RESID 76 (A): HA 3.975 3.975 3.855 0.120 RESID 76 (A): CA 54.878 54.878 55.289 -0.411 RESID 76 (A): CB 20.165 20.165 17.998 2.167 RESID 76 (A): H 7.650 7.650 7.969 -0.319 RESID 77 (V): N 119.658 119.658 119.434 0.224 RESID 77 (V): HA 3.224 3.224 3.554 -0.330 RESID 77 (V): CA 66.908 66.908 66.830 0.078 RESID 77 (V): CB 30.117 30.117 31.464 -1.347 RESID 77 (V): H 8.074 8.074 7.510 0.564 RESID 78 (A): N 121.951 121.951 122.136 -0.185 RESID 78 (A): HA 4.024 4.024 4.134 -0.110 RESID 78 (A): CA 54.841 54.841 54.996 -0.155 RESID 78 (A): CB 17.499 17.499 17.926 -0.427 RESID 78 (A): H 8.421 8.421 7.307 1.114 RESID 79 (I): N 118.384 118.384 119.429 -1.045 RESID 79 (I): HA 3.616 3.616 3.813 -0.197 RESID 79 (I): CA 63.984 63.984 64.625 -0.641 RESID 79 (I): CB 38.196 38.196 37.880 0.316 RESID 79 (I): H 8.122 8.122 8.117 0.005 RESID 80 (A): N 124.708 124.708 121.468 3.240 RESID 80 (A): HA 3.978 3.978 4.108 -0.130 RESID 80 (A): CA 54.915 54.915 54.707 0.208 RESID 80 (A): CB 18.105 18.105 18.845 -0.740 RESID 80 (A): H 8.694 8.694 8.059 0.635 RESID 81 (L): N 114.303 114.303 114.464 -0.161 RESID 81 (L): HA 4.380 4.380 4.510 -0.130 RESID 81 (L): CA 54.582 54.582 54.384 0.198 RESID 81 (L): CB 43.212 43.212 43.053 0.159 RESID 81 (L): H 8.469 8.469 7.403 1.066 RESID 82 (G): N 112.196 112.196 108.339 3.857 RESID 82 (G): CA 46.958 46.958 45.593 1.365 RESID 82 (G): H 7.955 7.955 7.916 0.039 RESID 83 (V): N 109.426 109.426 113.483 -4.057 RESID 83 (V): HA 4.921 4.921 4.446 0.475 RESID 83 (V): CA 59.182 59.182 60.841 -1.659 RESID 83 (V): CB 31.441 31.441 32.016 -0.575 RESID 83 (V): H 8.267 8.267 7.923 0.344 RESID 84 (E): N 127.081 127.081 123.340 3.741 RESID 84 (E): HA 3.584 3.584 3.653 -0.069 RESID 84 (E): CA 61.356 61.356 60.791 0.565 RESID 84 (E): CB 28.970 28.970 28.404 0.567 RESID 84 (E): H 10.566 10.566 8.417 2.149 RESID 85 (D): N 117.467 117.467 117.813 -0.346 RESID 85 (D): HA 4.587 4.587 4.451 0.136 RESID 85 (D): CA 56.279 56.279 57.697 -1.418 RESID 85 (D): CB 39.732 39.732 40.586 -0.854 RESID 85 (D): H 8.946 8.946 8.790 0.156 RESID 86 (K): N 119.121 119.121 119.638 -0.517 RESID 86 (K): HA 4.419 4.419 4.065 0.354 RESID 86 (K): CA 57.179 57.179 58.903 -1.724 RESID 86 (K): CB 33.426 33.426 32.743 0.682 RESID 86 (K): H 7.745 7.745 7.641 0.104 RESID 87 (I): N 108.193 108.193 110.791 -2.598 RESID 87 (I): HA 4.238 4.238 4.353 -0.115 RESID 87 (I): CA 59.320 59.320 61.423 -2.103 RESID 87 (I): CB 40.000 40.000 36.846 3.154 RESID 87 (I): H 7.343 7.343 7.996 -0.653 RESID 88 (T): N 119.455 119.455 118.043 1.412 RESID 88 (T): HA 4.053 4.053 4.385 -0.332 RESID 88 (T): CA 69.780 69.780 65.889 3.891 RESID 88 (T): CB 68.491 68.491 69.315 -0.824 RESID 88 (T): H 7.746 7.746 7.533 0.213 RESID 89 (A): N 123.122 123.122 124.211 -1.089 RESID 89 (A): HA 4.600 4.600 4.582 0.018 RESID 89 (A): CA 57.291 57.291 56.405 0.886 RESID 89 (A): CB 15.197 15.197 16.687 -1.490 RESID 89 (A): H 9.125 9.125 8.005 1.120 RESID 90 (P): HA 4.416 4.416 4.372 0.044 RESID 90 (P): CA 65.221 65.221 65.261 -0.040 RESID 90 (P): CB 31.411 31.411 31.381 0.030 RESID 91 (M): N 119.468 119.468 118.707 0.761 RESID 91 (M): HA 4.370 4.370 4.336 0.034 RESID 91 (M): CA 56.901 56.901 58.743 -1.842 RESID 91 (M): CB 30.059 30.059 32.674 -2.615 RESID 91 (M): H 8.176 8.176 7.519 0.657 RESID 92 (F): N 120.720 120.720 117.696 3.024 RESID 92 (F): HA 4.518 4.518 4.287 0.231 RESID 92 (F): CA 63.883 63.883 60.086 3.797 RESID 92 (F): CB 39.324 39.324 38.161 1.163 RESID 92 (F): H 8.650 8.650 8.695 -0.045 RESID 93 (E): N 117.705 117.705 120.890 -3.185 RESID 93 (E): HA 4.066 4.066 4.020 0.046 RESID 93 (E): CA 59.403 59.403 60.137 -0.734 RESID 93 (E): CB 29.642 29.642 29.697 -0.055 RESID 93 (E): H 8.240 8.240 8.160 0.080 RESID 94 (A): N 123.067 123.067 118.778 4.289 RESID 94 (A): HA 4.451 4.451 4.475 -0.024 RESID 94 (A): CA 53.995 53.995 53.483 0.512 RESID 94 (A): CB 19.003 19.003 18.935 0.068 RESID 94 (A): H 8.431 8.431 8.117 0.314 RESID 95 (V): N 115.582 115.582 116.332 -0.750 RESID 95 (V): HA 3.722 3.722 3.896 -0.174 RESID 95 (V): CA 65.804 65.804 64.492 1.312 RESID 95 (V): CB 31.739 31.739 32.887 -1.148 RESID 95 (V): H 8.467 8.467 7.280 1.187 RESID 96 (Q): N 113.295 113.295 118.337 -5.042 RESID 96 (Q): HA 4.551 4.551 4.303 0.248 RESID 96 (Q): CA 58.226 58.226 57.721 0.505 RESID 96 (Q): CB 30.679 30.679 30.137 0.542 RESID 96 (Q): H 8.184 8.184 8.291 -0.107 RESID 97 (K): N 118.621 118.621 119.757 -1.136 RESID 97 (K): HA 4.687 4.687 4.168 0.519 RESID 97 (K): CA 57.159 57.159 58.532 -1.373 RESID 97 (K): CB 32.542 32.542 33.147 -0.605 RESID 97 (K): H 8.231 8.231 7.712 0.519 RESID 98 (T): N 110.486 110.486 108.278 2.208 RESID 98 (T): HA 4.285 4.285 4.348 -0.063 RESID 98 (T): CA 62.420 62.420 62.104 0.316 RESID 98 (T): CB 68.343 68.343 70.431 -2.088 RESID 98 (T): H 8.612 8.612 8.017 0.595 RESID 99 (Q): N 115.751 115.751 117.223 -1.472 RESID 99 (Q): HA 4.185 4.185 4.053 0.132 RESID 99 (Q): CA 56.986 56.986 57.223 -0.237 RESID 99 (Q): CB 25.623 25.623 26.702 -1.079 RESID 99 (Q): H 6.979 6.979 8.079 -1.100 RESID 100 (T): N 108.660 108.660 114.028 -5.368 RESID 100 (T): HA 4.350 4.350 4.118 0.232 RESID 100 (T): CA 61.035 61.035 64.349 -3.313 RESID 100 (T): CB 68.306 68.306 69.276 -0.970 RESID 100 (T): H 8.362 8.362 7.795 0.567 RESID 101 (V): N 121.417 121.417 121.951 -0.534 RESID 101 (V): HA 4.193 4.193 3.796 0.397 RESID 101 (V): CA 61.967 61.967 64.411 -2.444 RESID 101 (V): CB 31.349 31.349 30.858 0.491 RESID 101 (V): H 7.376 7.376 7.940 -0.564 RESID 102 (Q): N 127.472 127.472 125.138 2.334 RESID 102 (Q): HA 4.564 4.564 4.679 -0.115 RESID 102 (Q): CA 55.116 55.116 55.825 -0.709 RESID 102 (Q): CB 30.768 30.768 32.248 -1.480 RESID 102 (Q): H 9.583 9.583 8.868 0.715 RESID 103 (S): N 116.698 116.698 114.863 1.835 RESID 103 (S): HA 4.883 4.883 4.845 0.038 RESID 103 (S): CA 56.423 56.423 56.584 -0.161 RESID 103 (S): CB 66.834 66.834 66.097 0.736 RESID 103 (S): H 8.539 8.539 8.483 0.056 RESID 104 (V): N 120.375 120.375 122.351 -1.976 RESID 104 (V): HA 3.740 3.740 3.627 0.113 RESID 104 (V): CA 65.756 65.756 66.347 -0.591 RESID 104 (V): CB 30.929 30.929 31.413 -0.484 RESID 104 (V): H 8.929 8.929 8.654 0.275 RESID 105 (A): N 125.255 125.255 118.338 6.917 RESID 105 (A): HA 4.000 4.000 3.993 0.007 RESID 105 (A): CA 54.906 54.906 53.734 1.172 RESID 105 (A): CB 18.053 18.053 17.767 0.286 RESID 105 (A): H 8.099 8.099 8.511 -0.412 RESID 106 (D): N 118.317 118.317 119.071 -0.754 RESID 106 (D): HA 4.375 4.375 4.748 -0.373 RESID 106 (D): CA 56.664 56.664 55.847 0.817 RESID 106 (D): CB 42.767 42.767 42.618 0.149 RESID 106 (D): H 7.603 7.603 7.852 -0.249 RESID 107 (I): N 120.210 120.210 120.452 -0.242 RESID 107 (I): HA 3.331 3.331 3.900 -0.569 RESID 107 (I): CA 65.609 65.609 65.066 0.543 RESID 107 (I): CB 37.890 37.890 37.803 0.087 RESID 107 (I): H 7.342 7.342 7.497 -0.155 RESID 108 (R): N 119.234 119.234 117.879 1.355 RESID 108 (R): HA 2.797 2.797 3.410 -0.613 RESID 108 (R): CA 58.656 58.656 57.917 0.739 RESID 108 (R): CB 29.842 29.842 28.607 1.235 RESID 108 (R): H 6.677 6.677 8.213 -1.536 RESID 109 (K): N 117.662 117.662 121.072 -3.410 RESID 109 (K): HA 3.846 3.846 3.965 -0.119 RESID 109 (K): CA 59.219 59.219 59.651 -0.432 RESID 109 (K): CB 31.974 31.974 32.208 -0.234 RESID 109 (K): H 7.164 7.164 7.576 -0.412 RESID 110 (V): N 118.257 118.257 119.054 -0.797 RESID 110 (V): HA 3.641 3.641 3.716 -0.075 RESID 110 (V): CA 66.062 66.062 66.059 0.003 RESID 110 (V): CB 31.224 31.224 30.944 0.280 RESID 110 (V): H 7.269 7.269 7.476 -0.207 RESID 111 (F): N 118.699 118.699 118.711 -0.012 RESID 111 (F): HA 3.910 3.910 4.122 -0.212 RESID 111 (F): CA 61.480 61.480 62.239 -0.759 RESID 111 (F): CB 38.423 38.423 38.096 0.327 RESID 111 (F): H 7.411 7.411 7.845 -0.434 RESID 112 (V): N 121.527 121.527 118.867 2.660 RESID 112 (V): HA 4.611 4.611 4.049 0.562 RESID 112 (V): CA 64.719 64.719 65.455 -0.736 RESID 112 (V): CB 31.371 31.371 30.852 0.519 RESID 112 (V): H 8.424 8.424 7.746 0.678 RESID 113 (D): N 124.032 124.032 123.033 0.999 RESID 113 (D): HA 4.447 4.447 4.447 -0.000 RESID 113 (D): CA 56.678 56.678 57.137 -0.459 RESID 113 (D): CB 39.280 39.280 40.442 -1.162 RESID 113 (D): H 9.048 9.048 8.468 0.580 RESID 114 (A): N 121.399 121.399 119.745 1.654 RESID 114 (A): HA 4.467 4.467 4.248 0.219 RESID 114 (A): CA 51.878 51.878 51.831 0.046 RESID 114 (A): CB 18.613 18.613 18.922 -0.309 RESID 114 (A): H 7.505 7.505 7.859 -0.354 RESID 115 (G): N 105.755 105.755 107.109 -1.354 RESID 115 (G): CA 45.103 45.103 44.910 0.193 RESID 115 (G): H 7.895 7.895 7.777 0.118 RESID 116 (V): N 124.542 124.542 119.660 4.882 RESID 116 (V): HA 4.020 4.020 4.349 -0.329 RESID 116 (V): CA 61.601 61.601 60.310 1.291 RESID 116 (V): CB 31.739 31.739 35.228 -3.489 RESID 116 (V): H 8.095 8.095 7.559 0.536 RESID 117 (K): N 128.363 128.363 126.299 2.064 RESID 117 (K): HA 4.183 4.183 4.250 -0.067 RESID 117 (K): CA 57.085 57.085 57.201 -0.116 RESID 117 (K): CB 31.812 31.812 32.780 -0.968 RESID 117 (K): H 9.102 9.102 8.895 0.207 RESID 118 (G): N 116.049 116.049 114.383 1.666 RESID 118 (G): CA 47.668 47.668 47.233 0.436 RESID 118 (G): H 9.300 9.300 9.088 0.212 RESID 119 (E): N 118.512 118.512 119.073 -0.561 RESID 119 (E): HA 4.226 4.226 4.154 0.072 RESID 119 (E): CA 59.523 59.523 58.720 0.803 RESID 119 (E): CB 28.813 28.813 29.233 -0.420 RESID 119 (E): H 9.501 9.501 8.841 0.660 RESID 120 (D): N 121.262 121.262 120.577 0.685 RESID 120 (D): HA 4.579 4.579 4.539 0.040 RESID 120 (D): CA 56.559 56.559 56.648 -0.089 RESID 120 (D): CB 39.632 39.632 41.187 -1.555 RESID 120 (D): H 7.088 7.088 7.517 -0.429 RESID 121 (Y): N 123.619 123.619 122.180 1.439 RESID 121 (Y): HA 3.722 3.722 4.069 -0.347 RESID 121 (Y): CA 62.151 62.151 62.054 0.097 RESID 121 (Y): CB 38.002 38.002 38.563 -0.561 RESID 121 (Y): H 7.986 7.986 8.014 -0.028 RESID 122 (D): N 119.702 119.702 118.206 1.496 RESID 122 (D): HA 4.254 4.254 4.441 -0.187 RESID 122 (D): CA 57.122 57.122 57.079 0.043 RESID 122 (D): CB 39.611 39.611 40.331 -0.720 RESID 122 (D): H 8.812 8.812 8.685 0.127 RESID 123 (A): N 121.138 121.138 121.390 -0.252 RESID 123 (A): HA 4.226 4.226 4.320 -0.094 RESID 123 (A): CA 54.230 54.230 54.368 -0.138 RESID 123 (A): CB 18.126 18.126 18.822 -0.696 RESID 123 (A): H 7.696 7.696 7.360 0.336 RESID 124 (A): N 120.299 120.299 122.541 -2.242 RESID 124 (A): HA 4.106 4.106 4.045 0.061 RESID 124 (A): CA 54.326 54.326 54.775 -0.449 RESID 124 (A): CB 18.565 18.565 18.136 0.429 RESID 124 (A): H 7.935 7.935 8.172 -0.237 RESID 125 (W): N 121.357 121.357 118.328 3.029 RESID 125 (W): HA 3.476 3.476 4.175 -0.699 RESID 125 (W): CA 61.463 61.463 60.595 0.868 RESID 125 (W): CB 28.377 28.377 29.000 -0.623 RESID 125 (W): H 8.948 8.948 8.311 0.637 RESID 126 (N): N 110.817 110.817 113.514 -2.697 RESID 126 (N): HA 4.843 4.843 4.812 0.031 RESID 126 (N): CA 52.522 52.522 53.374 -0.852 RESID 126 (N): CB 40.070 40.070 40.295 -0.225 RESID 126 (N): H 7.024 7.024 7.735 -0.711 RESID 127 (S): N 116.650 116.650 116.308 0.342 RESID 127 (S): HA 4.472 4.472 4.599 -0.127 RESID 127 (S): CA 58.535 58.535 56.900 1.635 RESID 127 (S): CB 65.513 65.513 64.585 0.928 RESID 127 (S): H 7.831 7.831 7.693 0.138 RESID 128 (F): HA 4.278 4.278 4.216 0.062 RESID 128 (F): CA 61.055 61.055 60.934 0.121 RESID 128 (F): CB 38.368 38.368 39.077 -0.709 RESID 129 (V): N 120.058 120.058 118.506 1.552 RESID 129 (V): HA 3.714 3.714 3.627 0.087 RESID 129 (V): CA 65.672 65.672 66.661 -0.989 RESID 129 (V): CB 31.778 31.778 31.032 0.746 RESID 129 (V): H 8.340 8.340 7.782 0.558 RESID 130 (V): N 122.552 122.552 119.190 3.362 RESID 130 (V): HA 3.511 3.511 3.481 0.030 RESID 130 (V): CA 66.834 66.834 66.962 -0.128 RESID 130 (V): CB 31.224 31.224 31.155 0.069 RESID 130 (V): H 7.163 7.163 7.792 -0.629 RESID 131 (K): N 122.079 122.079 119.529 2.550 RESID 131 (K): HA 3.756 3.756 3.707 0.049 RESID 131 (K): CA 59.734 59.734 59.029 0.705 RESID 131 (K): CB 31.518 31.518 31.181 0.337 RESID 131 (K): H 7.852 7.852 7.484 0.368 RESID 132 (S): N 115.836 115.836 114.588 1.248 RESID 132 (S): HA 4.155 4.155 4.143 0.012 RESID 132 (S): CA 61.022 61.022 60.763 0.259 RESID 132 (S): CB 62.309 62.309 62.914 -0.605 RESID 132 (S): H 8.258 8.258 8.261 -0.003 RESID 133 (L): N 124.754 124.754 122.185 2.569 RESID 133 (L): HA 4.197 4.197 3.919 0.278 RESID 133 (L): CA 57.564 57.564 57.881 -0.317 RESID 133 (L): CB 44.161 44.161 41.837 2.324 RESID 133 (L): H 8.140 8.140 7.841 0.299 RESID 134 (V): N 123.461 123.461 119.289 4.172 RESID 134 (V): HA 3.281 3.281 3.499 -0.218 RESID 134 (V): CA 68.857 68.857 66.793 2.064 RESID 134 (V): CB 30.856 30.856 30.827 0.029 RESID 134 (V): H 8.718 8.718 8.361 0.357 RESID 135 (A): N 121.739 121.739 121.904 -0.165 RESID 135 (A): HA 4.164 4.164 4.223 -0.059 RESID 135 (A): CA 54.929 54.929 55.018 -0.089 RESID 135 (A): CB 17.426 17.426 18.314 -0.888 RESID 135 (A): H 7.513 7.513 7.535 -0.022 RESID 136 (Q): N 119.033 119.033 117.301 1.732 RESID 136 (Q): HA 4.076 4.076 3.940 0.136 RESID 136 (Q): CA 59.109 59.109 58.457 0.652 RESID 136 (Q): CB 29.085 29.085 28.289 0.796 RESID 136 (Q): H 8.473 8.473 7.863 0.610 RESID 137 (Q): N 119.734 119.734 118.567 1.167 RESID 137 (Q): HA 3.512 3.512 3.768 -0.256 RESID 137 (Q): CA 59.882 59.882 58.114 1.768 RESID 137 (Q): CB 30.843 30.843 29.229 1.614 RESID 137 (Q): H 7.995 7.995 7.524 0.471 RESID 138 (E): N 121.309 121.309 119.962 1.347 RESID 138 (E): HA 3.935 3.935 4.047 -0.112 RESID 138 (E): CA 58.977 58.977 59.200 -0.223 RESID 138 (E): CB 28.965 28.965 29.239 -0.274 RESID 138 (E): H 8.291 8.291 8.597 -0.306 RESID 139 (K): N 122.121 122.121 120.442 1.679 RESID 139 (K): HA 4.117 4.117 3.979 0.138 RESID 139 (K): CA 58.924 58.924 59.552 -0.628 RESID 139 (K): CB 32.592 32.592 32.445 0.147 RESID 139 (K): H 8.603 8.603 8.091 0.512 RESID 140 (A): N 120.286 120.286 117.233 3.053 RESID 140 (A): HA 4.410 4.410 4.327 0.083 RESID 140 (A): CA 55.063 55.063 53.988 1.075 RESID 140 (A): CB 18.446 18.446 19.031 -0.585 RESID 140 (A): H 8.140 8.140 7.915 0.225 RESID 141 (A): N 116.994 116.994 115.695 1.299 RESID 141 (A): HA 3.648 3.648 4.206 -0.558 RESID 141 (A): CA 54.515 54.515 51.596 2.919 RESID 141 (A): CB 18.001 18.001 20.060 -2.059 RESID 141 (A): H 7.251 7.251 7.407 -0.156 RESID 142 (A): N 121.272 121.272 120.096 1.176 RESID 142 (A): HA 4.184 4.184 4.485 -0.301 RESID 142 (A): CA 54.657 54.657 51.932 2.725 RESID 142 (A): CB 18.217 18.217 20.015 -1.798 RESID 142 (A): H 7.940 7.940 7.693 0.247 RESID 143 (D): N 121.599 121.599 120.511 1.088 RESID 143 (D): HA 4.336 4.336 4.413 -0.077 RESID 143 (D): CA 56.975 56.975 57.026 -0.051 RESID 143 (D): CB 40.035 40.035 41.475 -1.440 RESID 143 (D): H 9.272 9.272 8.398 0.874 RESID 144 (L): HA 4.111 4.111 4.597 -0.486 RESID 144 (L): CA 54.547 54.547 56.111 -1.564 RESID 144 (L): CB 41.055 41.055 40.708 0.347 RESID 145 (Q): N 116.940 116.940 116.931 0.009 RESID 145 (Q): HA 3.752 3.752 4.332 -0.580 RESID 145 (Q): CA 55.823 55.823 56.391 -0.568 RESID 145 (Q): CB 26.132 26.132 28.262 -2.130 RESID 145 (Q): H 7.750 7.750 7.800 -0.050 RESID 146 (L): N 119.399 119.399 122.804 -3.405 RESID 146 (L): HA 3.886 3.886 4.473 -0.587 RESID 146 (L): CA 56.313 56.313 55.021 1.292 RESID 146 (L): CB 43.142 43.142 42.930 0.212 RESID 146 (L): H 7.516 7.516 7.766 -0.250 RESID 147 (Q): N 123.118 123.118 116.277 6.841 RESID 147 (Q): HA 4.147 4.147 3.787 0.360 RESID 147 (Q): CA 54.867 54.867 56.128 -1.261 RESID 147 (Q): CB 30.525 30.525 27.337 3.188 RESID 147 (Q): H 8.895 8.895 8.307 0.588 RESID 148 (G): N 106.555 106.555 106.111 0.444 RESID 148 (G): CA 45.104 45.104 44.801 0.303 RESID 148 (G): H 7.275 7.275 7.644 -0.369 RESID 149 (V): N 110.030 110.030 116.651 -6.621 RESID 149 (V): HA 4.471 4.471 4.569 -0.098 RESID 149 (V): CA 57.637 57.637 58.815 -1.178 RESID 149 (V): CB 34.682 34.682 32.452 2.230 RESID 149 (V): H 8.267 8.267 8.151 0.116 RESID 150 (P): HA 4.810 4.810 4.860 -0.050 RESID 150 (P): CA 62.144 62.144 62.903 -0.759 RESID 150 (P): CB 34.926 34.926 32.278 2.648 RESID 151 (A): N 123.567 123.567 126.313 -2.746 RESID 151 (A): HA 4.885 4.885 4.806 0.079 RESID 151 (A): CA 51.625 51.625 51.200 0.425 RESID 151 (A): CB 24.847 24.847 22.830 2.017 RESID 151 (A): H 8.249 8.249 8.737 -0.488 RESID 152 (M): N 121.866 121.866 121.298 0.568 RESID 152 (M): HA 5.724 5.724 5.110 0.614 RESID 152 (M): CA 55.487 55.487 55.383 0.104 RESID 152 (M): CB 36.830 36.830 36.044 0.786 RESID 152 (M): H 8.610 8.610 8.510 0.100 RESID 153 (Y): N 124.782 124.782 122.687 2.095 RESID 153 (Y): HA 5.754 5.754 5.156 0.598 RESID 153 (Y): CA 56.208 56.208 57.027 -0.819 RESID 153 (Y): CB 42.990 42.990 41.419 1.571 RESID 153 (Y): H 9.685 9.685 8.614 1.071 RESID 154 (V): N 121.914 121.914 118.488 3.426 RESID 154 (V): CB 34.660 34.660 35.404 -0.744 RESID 154 (V): H 9.441 9.441 9.022 0.419 RESID 155 (N): HA 4.739 4.739 4.344 0.395 RESID 155 (N): CA 54.473 54.473 54.084 0.389 RESID 155 (N): CB 37.154 37.154 38.147 -0.993 RESID 156 (G): N 106.059 106.059 103.877 2.182 RESID 156 (G): CA 46.186 46.186 45.694 0.492 RESID 156 (G): H 9.354 9.354 8.381 0.973 RESID 157 (K): N 114.357 114.357 112.027 2.330 RESID 157 (K): HA 4.552 4.552 4.302 0.250 RESID 157 (K): CA 56.755 56.755 56.097 0.658 RESID 157 (K): CB 36.788 36.788 34.356 2.432 RESID 157 (K): H 7.877 7.877 7.994 -0.117 RESID 158 (Y): N 117.900 117.900 119.385 -1.485 RESID 158 (Y): HA 5.864 5.864 5.501 0.363 RESID 158 (Y): CA 54.856 54.856 56.308 -1.452 RESID 158 (Y): CB 42.879 42.879 42.600 0.279 RESID 158 (Y): H 7.876 7.876 8.162 -0.286 RESID 159 (Q): N 125.094 125.094 120.294 4.800 RESID 159 (Q): HA 4.753 4.753 4.983 -0.230 RESID 159 (Q): CA 53.406 53.406 54.516 -1.109 RESID 159 (Q): CB 31.849 31.849 33.260 -1.411 RESID 159 (Q): H 9.701 9.701 8.987 0.714 RESID 160 (L): N 131.941 131.941 125.955 5.986 RESID 160 (L): HA 4.011 4.011 4.207 -0.196 RESID 160 (L): CA 53.995 53.995 55.654 -1.659 RESID 160 (L): CB 40.075 40.075 41.669 -1.594 RESID 160 (L): H 8.551 8.551 8.477 0.074 RESID 161 (N): N 118.639 118.639 122.142 -3.503 RESID 161 (N): HA 5.496 5.496 5.142 0.354 RESID 161 (N): CA 49.769 49.769 50.237 -0.468 RESID 161 (N): CB 38.911 38.911 39.180 -0.269 RESID 161 (N): H 8.285 8.285 8.457 -0.172 RESID 162 (P): HA 4.789 4.789 4.856 -0.067 RESID 162 (P): CA 64.774 64.774 65.102 -0.328 RESID 162 (P): CB 32.178 32.178 32.774 -0.596 RESID 163 (Q): N 116.006 116.006 116.655 -0.649 RESID 163 (Q): HA 4.226 4.226 4.352 -0.126 RESID 163 (Q): CA 57.966 57.966 56.940 1.026 RESID 163 (Q): CB 27.976 27.976 28.596 -0.620 RESID 163 (Q): H 8.086 8.086 8.177 -0.091 RESID 164 (G): N 107.393 107.393 106.909 0.484 RESID 164 (G): CA 44.603 44.603 44.909 -0.306 RESID 164 (G): H 8.030 8.030 7.756 0.274 RESID 165 (M): N 119.802 119.802 118.572 1.230 RESID 165 (M): HA 4.636 4.636 4.794 -0.158 RESID 165 (M): CA 54.567 54.567 54.599 -0.032 RESID 165 (M): CB 34.464 34.464 35.972 -1.508 RESID 165 (M): H 7.451 7.451 7.556 -0.105 RESID 166 (D): N 121.681 121.681 121.261 0.420 RESID 166 (D): HA 4.633 4.633 4.740 -0.107 RESID 166 (D): CA 54.181 54.181 54.357 -0.176 RESID 166 (D): CB 40.653 40.653 39.530 1.123 RESID 166 (D): H 8.694 8.694 9.022 -0.328 RESID 167 (T): N 112.609 112.609 113.821 -1.212 RESID 167 (T): HA 4.224 4.224 4.356 -0.132 RESID 167 (T): CA 60.340 60.340 63.026 -2.686 RESID 167 (T): CB 68.416 68.416 68.150 0.266 RESID 167 (T): H 7.860 7.860 8.203 -0.343 RESID 168 (S): N 118.936 118.936 116.723 2.213 RESID 168 (S): HA 4.158 4.158 4.717 -0.559 RESID 168 (S): CA 60.874 60.874 58.820 2.054 RESID 168 (S): CB 63.123 63.123 64.477 -1.354 RESID 168 (S): H 8.739 8.739 7.992 0.747 RESID 169 (N): N 117.875 117.875 118.790 -0.915 RESID 169 (N): HA 4.773 4.773 5.019 -0.246 RESID 169 (N): CA 52.348 52.348 53.141 -0.793 RESID 169 (N): CB 40.692 40.692 40.997 -0.305 RESID 169 (N): H 7.341 7.341 7.792 -0.451 RESID 170 (M): N 123.431 123.431 116.972 6.459 RESID 170 (M): HA 4.600 4.600 4.017 0.583 RESID 170 (M): CA 57.233 57.233 58.782 -1.548 RESID 170 (M): CB 32.751 32.751 30.339 2.412 RESID 170 (M): H 9.186 9.186 8.462 0.724 RESID 171 (D): N 120.825 120.825 120.201 0.624 RESID 171 (D): HA 4.493 4.493 4.514 -0.021 RESID 171 (D): CA 57.506 57.506 57.855 -0.348 RESID 171 (D): CB 39.788 39.788 40.975 -1.187 RESID 171 (D): H 8.232 8.232 8.402 -0.170 RESID 172 (V): N 122.666 122.666 119.879 2.787 RESID 172 (V): HA 3.778 3.778 3.675 0.103 RESID 172 (V): CA 65.539 65.539 65.919 -0.380 RESID 172 (V): CB 31.855 31.855 31.747 0.108 RESID 172 (V): H 7.872 7.872 7.615 0.257 RESID 173 (F): N 121.872 121.872 120.847 1.025 RESID 173 (F): HA 4.380 4.380 4.148 0.232 RESID 173 (F): CA 61.464 61.464 61.586 -0.122 RESID 173 (F): CB 39.274 39.274 38.719 0.555 RESID 173 (F): H 8.250 8.250 7.915 0.335 RESID 174 (V): N 117.535 117.535 119.640 -2.105 RESID 174 (V): HA 3.043 3.043 3.102 -0.059 RESID 174 (V): CA 66.903 66.903 66.352 0.551 RESID 174 (V): CB 31.371 31.371 30.938 0.433 RESID 174 (V): H 8.138 8.138 7.842 0.296 RESID 175 (A): N 121.129 121.129 122.095 -0.966 RESID 175 (A): HA 4.126 4.126 3.900 0.226 RESID 175 (A): CA 54.768 54.768 55.145 -0.377 RESID 175 (A): CB 18.015 18.015 18.317 -0.302 RESID 175 (A): H 7.396 7.396 8.162 -0.766 RESID 176 (Q): N 120.043 120.043 116.720 3.323 RESID 176 (Q): HA 4.079 4.079 4.151 -0.072 RESID 176 (Q): CA 58.962 58.962 57.936 1.026 RESID 176 (Q): CB 28.049 28.049 29.287 -1.238 RESID 176 (Q): H 8.721 8.721 7.644 1.077 RESID 177 (Y): N 127.981 127.981 123.124 4.857 RESID 177 (Y): HA 3.591 3.591 3.903 -0.312 RESID 177 (Y): CA 61.562 61.562 61.727 -0.165 RESID 177 (Y): CB 37.978 37.978 37.915 0.063 RESID 177 (Y): H 9.002 9.002 8.333 0.669 RESID 178 (A): N 119.796 119.796 119.178 0.618 RESID 178 (A): HA 4.030 4.030 3.891 0.139 RESID 178 (A): CA 55.405 55.405 55.748 -0.343 RESID 178 (A): CB 17.969 17.969 17.926 0.043 RESID 178 (A): H 8.392 8.392 8.436 -0.044 RESID 179 (D): N 117.823 117.823 117.585 0.238 RESID 179 (D): HA 4.419 4.419 4.346 0.073 RESID 179 (D): CA 57.296 57.296 57.423 -0.127 RESID 179 (D): CB 41.803 41.803 40.674 1.129 RESID 179 (D): H 8.379 8.379 7.911 0.468 RESID 180 (T): N 117.846 117.846 116.322 1.524 RESID 180 (T): HA 4.179 4.179 3.888 0.291 RESID 180 (T): CA 67.378 67.378 66.027 1.351 RESID 180 (T): CB 67.733 67.733 68.674 -0.941 RESID 180 (T): H 8.255 8.255 8.067 0.188 RESID 181 (V): N 120.101 120.101 121.411 -1.310 RESID 181 (V): HA 3.181 3.181 3.434 -0.253 RESID 181 (V): CA 67.780 67.780 66.580 1.200 RESID 181 (V): CB 30.931 30.931 31.761 -0.830 RESID 181 (V): H 7.772 7.772 7.760 0.012 RESID 182 (K): N 119.144 119.144 117.541 1.603 RESID 182 (K): HA 3.630 3.630 4.075 -0.445 RESID 182 (K): CA 60.361 60.361 58.618 1.742 RESID 182 (K): CB 32.280 32.280 31.893 0.387 RESID 182 (K): H 7.758 7.758 7.667 0.091 RESID 183 (Q): N 116.269 116.269 117.845 -1.576 RESID 183 (Q): HA 3.985 3.985 4.219 -0.234 RESID 183 (Q): CA 59.283 59.283 58.172 1.111 RESID 183 (Q): CB 29.323 29.323 29.528 -0.205 RESID 183 (Q): H 8.114 8.114 7.913 0.201 RESID 184 (L): N 119.688 119.688 121.569 -1.881 RESID 184 (L): HA 3.635 3.635 3.849 -0.214 RESID 184 (L): CA 57.041 57.041 57.440 -0.399 RESID 184 (L): CB 42.060 42.060 41.831 0.229 RESID 184 (L): H 8.000 8.000 8.102 -0.102 RESID 185 (V): N 121.017 121.017 116.582 4.435 RESID 185 (V): HA 3.512 3.512 3.770 -0.258 RESID 185 (V): CA 65.742 65.742 65.186 0.556 RESID 185 (V): CB 31.564 31.564 31.926 -0.362 RESID 185 (V): H 8.494 8.494 7.551 0.943 RESID 186 (E): N 117.535 117.535 115.226 2.309 RESID 186 (E): HA 4.120 4.120 4.323 -0.203 RESID 186 (E): CA 57.159 57.159 56.427 0.732 RESID 186 (E): CB 29.789 29.789 30.057 -0.268 RESID 186 (E): H 7.541 7.541 7.579 -0.038 RESID 187 (K): N 121.929 121.929 121.565 0.364 RESID 187 (K): HA 4.126 4.126 4.448 -0.322 RESID 187 (K): CA 57.748 57.748 55.225 2.523 RESID 187 (K): CB 32.718 32.718 31.799 0.918 RESID 187 (K): H 7.358 7.358 7.409 -0.051 N HA C CA CB H RESID 1 (A): 2.718 -0.033 ----- -0.148 1.141 0.553 RESID 2 (Q): 1.519 -0.080 ----- 0.024 -2.489 0.422 RESID 3 (I): -0.399 -0.249 ----- 0.758 0.088 -0.148 RESID 4 (T): 3.181 0.030 ----- -0.052 0.197 0.912 RESID 5 (D): 4.689 0.183 ----- 0.867 0.627 -0.023 RESID 6 (G): 4.667 ----- ----- -0.947 ----- -0.017 RESID 7 (K): 0.515 0.317 ----- -0.873 -1.231 0.734 RESID 8 (Q): 0.993 -0.349 ----- 2.479 -3.512 0.936 RESID 9 (Y): -2.161 -0.293 ----- -1.224 -0.118 0.177 RESID 10 (I): 0.475 0.062 ----- 0.597 0.821 0.144 RESID 11 (T): 7.830 -0.143 ----- 1.827 -1.476 0.871 RESID 12 (L): 5.732 -0.306 ----- 0.986 -1.093 0.587 RESID 13 (D): -0.198 -0.056 ----- -0.074 -0.516 0.036 RESID 14 (K): -0.825 0.086 ----- -1.262 -0.736 -0.417 RESID 15 (P): ----- 0.093 ----- -0.805 2.344 ----- RESID 16 (I): ----- 0.176 ----- -2.384 -2.313 ----- RESID 17 (A): 1.860 0.176 ----- -0.228 0.512 -0.160 RESID 18 (G): ----- ----- ----- 0.816 ----- ----- RESID 20 (P): ----- 0.162 ----- 0.095 1.096 ----- RESID 23 (L): ----- 0.145 ----- -1.764 0.231 ----- RESID 24 (E): 9.818 0.639 ----- -0.126 0.995 0.901 RESID 25 (F): 3.137 1.473 ----- -1.172 0.977 0.656 RESID 26 (F): -0.156 -0.135 ----- -1.399 0.422 0.967 RESID 27 (S): -4.593 -0.454 ----- -0.466 -0.942 -1.833 RESID 28 (F): 9.301 0.772 ----- 5.742 0.900 2.515 RESID 29 (Y): -2.001 -0.142 ----- 2.019 1.556 0.886 RESID 30 (C): 2.635 0.032 ----- -2.647 17.897 -0.447 RESID 31 (P): ----- 0.312 ----- 1.341 -0.177 ----- RESID 32 (H): ----- 0.392 ----- -2.040 1.206 ----- RESID 33 (C): -0.156 0.383 ----- 0.753 7.832 0.502 RESID 34 (Y): 2.620 -1.510 ----- -1.959 -0.842 0.005 RESID 35 (Q): 2.027 -0.316 ----- -0.756 -0.601 -0.256 RESID 36 (F): 3.410 -0.231 ----- 0.900 0.428 0.281 RESID 37 (E): 0.108 0.083 ----- 1.426 0.442 -0.110 RESID 38 (E): -4.503 0.292 ----- -1.405 -2.078 -0.041 RESID 39 (V): -1.528 -0.055 ----- 0.938 -0.353 -0.705 RESID 40 (L): -0.815 0.056 ----- -1.153 1.022 0.354 RESID 41 (H): -2.451 0.271 ----- -1.451 -1.293 -0.936 RESID 42 (V): -0.983 -0.390 ----- 1.375 -0.221 0.247 RESID 43 (S): -1.647 0.026 ----- -1.047 -0.291 0.203 RESID 44 (D): 2.108 -0.047 ----- 0.736 0.359 -0.517 RESID 45 (N): 0.879 -0.234 ----- 1.097 0.574 0.161 RESID 46 (V): 0.944 -0.171 ----- 0.129 -0.343 0.162 RESID 47 (R): -0.645 -0.122 ----- 0.383 0.452 0.704 RESID 48 (Q): -1.905 -0.082 ----- -0.276 0.369 -0.166 RESID 49 (K): 0.715 -0.122 ----- -0.834 -0.617 -0.568 RESID 50 (L): -2.929 0.075 ----- -0.611 -0.925 -0.119 RESID 51 (P): ----- -0.090 ----- 0.029 -0.747 ----- RESID 52 (E): 4.719 -0.113 ----- 1.167 2.236 0.218 RESID 53 (G): 4.866 ----- ----- -0.748 ----- 0.933 RESID 54 (T): 0.883 0.027 ----- -0.442 -0.451 -0.021 RESID 55 (K): 9.403 0.365 ----- -1.053 1.407 0.352 RESID 56 (M): 0.153 0.961 ----- -2.887 1.770 -0.136 RESID 57 (T): 3.747 -0.252 ----- 0.622 0.568 0.608 RESID 58 (K): -0.147 0.280 ----- -0.386 -0.137 0.349 RESID 59 (Y): 4.649 0.704 ----- -3.808 -0.590 0.947 RESID 60 (H): 5.727 -0.772 ----- 0.818 -1.999 1.002 RESID 61 (V): -10.778 0.199 ----- -1.801 0.466 -2.177 RESID 62 (E): ----- -0.531 ----- -0.309 0.218 ----- RESID 63 (F): -11.271 0.255 ----- -2.471 -1.835 -1.595 RESID 64 (L): -0.532 0.224 ----- -1.139 1.762 -1.293 RESID 65 (G): -1.121 ----- ----- -0.968 ----- 0.004 RESID 66 (P): ----- 0.109 ----- 0.037 -0.299 ----- RESID 67 (L): -3.524 0.654 ----- -1.794 -0.485 -0.942 RESID 68 (G): -0.563 ----- ----- 2.051 ----- -0.258 RESID 69 (K): 3.609 -0.124 ----- 2.795 -0.526 1.154 RESID 70 (D): 2.341 0.204 ----- 0.074 1.571 0.226 RESID 71 (L): -1.363 0.421 ----- -0.932 1.365 0.797 RESID 72 (T): 3.769 0.112 ----- 0.341 -0.415 -0.005 RESID 73 (Q): 4.311 0.006 ----- 0.659 -2.689 0.019 RESID 74 (A): 1.032 -0.054 ----- -0.130 0.951 0.755 RESID 75 (W): 0.366 0.665 ----- -1.202 -0.258 0.688 RESID 76 (A): -1.427 0.120 ----- -0.411 2.167 -0.319 RESID 77 (V): 0.224 -0.330 ----- 0.078 -1.347 0.564 RESID 78 (A): -0.185 -0.110 ----- -0.155 -0.427 1.114 RESID 79 (I): -1.045 -0.197 ----- -0.641 0.316 0.005 RESID 80 (A): 3.240 -0.130 ----- 0.208 -0.740 0.635 RESID 81 (L): -0.161 -0.130 ----- 0.198 0.159 1.066 RESID 82 (G): 3.857 ----- ----- 1.365 ----- 0.039 RESID 83 (V): -4.057 0.475 ----- -1.659 -0.575 0.344 RESID 84 (E): 3.741 -0.069 ----- 0.565 0.567 2.149 RESID 85 (D): -0.346 0.136 ----- -1.418 -0.854 0.156 RESID 86 (K): -0.517 0.354 ----- -1.724 0.682 0.104 RESID 87 (I): -2.598 -0.115 ----- -2.103 3.154 -0.653 RESID 88 (T): 1.412 -0.332 ----- 3.891 -0.824 0.213 RESID 89 (A): -1.089 0.018 ----- 0.886 -1.490 1.120 RESID 90 (P): ----- 0.044 ----- -0.040 0.030 ----- RESID 91 (M): 0.761 0.034 ----- -1.842 -2.615 0.657 RESID 92 (F): 3.024 0.231 ----- 3.797 1.163 -0.045 RESID 93 (E): -3.185 0.046 ----- -0.734 -0.055 0.080 RESID 94 (A): 4.289 -0.024 ----- 0.512 0.068 0.314 RESID 95 (V): -0.750 -0.174 ----- 1.312 -1.148 1.187 RESID 96 (Q): -5.042 0.248 ----- 0.505 0.542 -0.107 RESID 97 (K): -1.136 0.519 ----- -1.373 -0.605 0.519 RESID 98 (T): 2.208 -0.063 ----- 0.316 -2.088 0.595 RESID 99 (Q): -1.472 0.132 ----- -0.237 -1.079 -1.100 RESID 100 (T): -5.368 0.232 ----- -3.313 -0.970 0.567 RESID 101 (V): -0.534 0.397 ----- -2.444 0.491 -0.564 RESID 102 (Q): 2.334 -0.115 ----- -0.709 -1.480 0.715 RESID 103 (S): 1.835 0.038 ----- -0.161 0.736 0.056 RESID 104 (V): -1.976 0.113 ----- -0.591 -0.484 0.275 RESID 105 (A): 6.917 0.007 ----- 1.172 0.286 -0.412 RESID 106 (D): -0.754 -0.373 ----- 0.817 0.149 -0.249 RESID 107 (I): -0.242 -0.569 ----- 0.543 0.087 -0.155 RESID 108 (R): 1.355 -0.613 ----- 0.739 1.235 -1.536 RESID 109 (K): -3.410 -0.119 ----- -0.432 -0.234 -0.412 RESID 110 (V): -0.797 -0.075 ----- 0.003 0.280 -0.207 RESID 111 (F): -0.012 -0.212 ----- -0.759 0.327 -0.434 RESID 112 (V): 2.660 0.562 ----- -0.736 0.519 0.678 RESID 113 (D): 0.999 -0.000 ----- -0.459 -1.162 0.580 RESID 114 (A): 1.654 0.219 ----- 0.046 -0.309 -0.354 RESID 115 (G): -1.354 ----- ----- 0.193 ----- 0.118 RESID 116 (V): 4.882 -0.329 ----- 1.291 -3.489 0.536 RESID 117 (K): 2.064 -0.067 ----- -0.116 -0.968 0.207 RESID 118 (G): 1.666 ----- ----- 0.436 ----- 0.212 RESID 119 (E): -0.561 0.072 ----- 0.803 -0.420 0.660 RESID 120 (D): 0.685 0.040 ----- -0.089 -1.555 -0.429 RESID 121 (Y): 1.439 -0.347 ----- 0.097 -0.561 -0.028 RESID 122 (D): 1.496 -0.187 ----- 0.043 -0.720 0.127 RESID 123 (A): -0.252 -0.094 ----- -0.138 -0.696 0.336 RESID 124 (A): -2.242 0.061 ----- -0.449 0.429 -0.237 RESID 125 (W): 3.029 -0.699 ----- 0.868 -0.623 0.637 RESID 126 (N): -2.697 0.031 ----- -0.852 -0.225 -0.711 RESID 127 (S): 0.342 -0.127 ----- 1.635 0.928 0.138 RESID 128 (F): ----- 0.062 ----- 0.121 -0.709 ----- RESID 129 (V): 1.552 0.087 ----- -0.989 0.746 0.558 RESID 130 (V): 3.362 0.030 ----- -0.128 0.069 -0.629 RESID 131 (K): 2.550 0.049 ----- 0.705 0.337 0.368 RESID 132 (S): 1.248 0.012 ----- 0.259 -0.605 -0.003 RESID 133 (L): 2.569 0.278 ----- -0.317 2.324 0.299 RESID 134 (V): 4.172 -0.218 ----- 2.064 0.029 0.357 RESID 135 (A): -0.165 -0.059 ----- -0.089 -0.888 -0.022 RESID 136 (Q): 1.732 0.136 ----- 0.652 0.796 0.610 RESID 137 (Q): 1.167 -0.256 ----- 1.768 1.614 0.471 RESID 138 (E): 1.347 -0.112 ----- -0.223 -0.274 -0.306 RESID 139 (K): 1.679 0.138 ----- -0.628 0.147 0.512 RESID 140 (A): 3.053 0.083 ----- 1.075 -0.585 0.225 RESID 141 (A): 1.299 -0.558 ----- 2.919 -2.059 -0.156 RESID 142 (A): 1.176 -0.301 ----- 2.725 -1.798 0.247 RESID 143 (D): 1.088 -0.077 ----- -0.051 -1.440 0.874 RESID 144 (L): ----- -0.486 ----- -1.564 0.347 ----- RESID 145 (Q): 0.009 -0.580 ----- -0.568 -2.130 -0.050 RESID 146 (L): -3.405 -0.587 ----- 1.292 0.212 -0.250 RESID 147 (Q): 6.841 0.360 ----- -1.261 3.188 0.588 RESID 148 (G): 0.444 ----- ----- 0.303 ----- -0.369 RESID 149 (V): -6.621 -0.098 ----- -1.178 2.230 0.116 RESID 150 (P): ----- -0.050 ----- -0.759 2.648 ----- RESID 151 (A): -2.746 0.079 ----- 0.425 2.017 -0.488 RESID 152 (M): 0.568 0.614 ----- 0.104 0.786 0.100 RESID 153 (Y): 2.095 0.598 ----- -0.819 1.571 1.071 RESID 154 (V): 3.426 ----- ----- ----- -0.744 0.419 RESID 155 (N): ----- 0.395 ----- 0.389 -0.993 ----- RESID 156 (G): 2.182 ----- ----- 0.492 ----- 0.973 RESID 157 (K): 2.330 0.250 ----- 0.658 2.432 -0.117 RESID 158 (Y): -1.485 0.363 ----- -1.452 0.279 -0.286 RESID 159 (Q): 4.800 -0.230 ----- -1.109 -1.411 0.714 RESID 160 (L): 5.986 -0.196 ----- -1.659 -1.594 0.074 RESID 161 (N): -3.503 0.354 ----- -0.468 -0.269 -0.172 RESID 162 (P): ----- -0.067 ----- -0.328 -0.596 ----- RESID 163 (Q): -0.649 -0.126 ----- 1.026 -0.620 -0.091 RESID 164 (G): 0.484 ----- ----- -0.306 ----- 0.274 RESID 165 (M): 1.230 -0.158 ----- -0.032 -1.508 -0.105 RESID 166 (D): 0.420 -0.107 ----- -0.176 1.123 -0.328 RESID 167 (T): -1.212 -0.132 ----- -2.686 0.266 -0.343 RESID 168 (S): 2.213 -0.559 ----- 2.054 -1.354 0.747 RESID 169 (N): -0.915 -0.246 ----- -0.793 -0.305 -0.451 RESID 170 (M): 6.459 0.583 ----- -1.548 2.412 0.724 RESID 171 (D): 0.624 -0.021 ----- -0.348 -1.187 -0.170 RESID 172 (V): 2.787 0.103 ----- -0.380 0.108 0.257 RESID 173 (F): 1.025 0.232 ----- -0.122 0.555 0.335 RESID 174 (V): -2.105 -0.059 ----- 0.551 0.433 0.296 RESID 175 (A): -0.966 0.226 ----- -0.377 -0.302 -0.766 RESID 176 (Q): 3.323 -0.072 ----- 1.026 -1.238 1.077 RESID 177 (Y): 4.857 -0.312 ----- -0.165 0.063 0.669 RESID 178 (A): 0.618 0.139 ----- -0.343 0.043 -0.044 RESID 179 (D): 0.238 0.073 ----- -0.127 1.129 0.468 RESID 180 (T): 1.524 0.291 ----- 1.351 -0.941 0.188 RESID 181 (V): -1.310 -0.253 ----- 1.200 -0.830 0.012 RESID 182 (K): 1.603 -0.445 ----- 1.742 0.387 0.091 RESID 183 (Q): -1.576 -0.234 ----- 1.111 -0.205 0.201 RESID 184 (L): -1.881 -0.214 ----- -0.399 0.229 -0.102 RESID 185 (V): 4.435 -0.258 ----- 0.556 -0.362 0.943 RESID 186 (E): 2.309 -0.203 ----- 0.732 -0.268 -0.038 RESID 187 (K): 0.364 -0.322 ----- 2.523 0.918 -0.051 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 168 Average Difference: -0.832 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 195 Average Difference: -0.020 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 184 Average Difference: 0.036 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.898 ppm Count: 174 Average Difference: -0.081 +/- 1.902 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 168 Average Difference: -0.163 +/- 0.623 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.811 -0.040 RESID 0 (N): CA 53.288 53.288 52.434 0.854 RESID 0 (N): CB 38.921 38.921 39.637 -0.716 RESID 1 (A): N 125.275 125.275 121.384 3.891 RESID 1 (A): HA 4.319 4.319 3.898 0.421 RESID 1 (A): CA 52.033 52.033 53.680 -1.647 RESID 1 (A): CB 19.124 19.124 17.995 1.129 RESID 1 (A): H 8.441 8.441 8.725 -0.284 RESID 2 (Q): N 121.120 121.120 117.124 3.996 RESID 2 (Q): HA 4.479 4.479 4.627 -0.148 RESID 2 (Q): CA 55.413 55.413 55.481 -0.068 RESID 2 (Q): CB 29.494 29.494 31.281 -1.787 RESID 2 (Q): H 8.334 8.334 8.277 0.057 RESID 3 (I): N 120.380 120.380 119.887 0.493 RESID 3 (I): HA 4.411 4.411 4.557 -0.146 RESID 3 (I): CA 60.793 60.793 59.892 0.901 RESID 3 (I): CB 39.691 39.691 39.396 0.295 RESID 3 (I): H 8.197 8.197 8.195 0.002 RESID 4 (T): N 120.223 120.223 114.831 5.392 RESID 4 (T): HA 4.566 4.566 4.584 -0.018 RESID 4 (T): CA 61.500 61.500 60.756 0.744 RESID 4 (T): CB 71.727 71.727 71.437 0.290 RESID 4 (T): H 9.119 9.119 8.092 1.027 RESID 5 (D): N 128.193 128.193 122.684 5.509 RESID 5 (D): HA 3.146 3.146 2.945 0.201 RESID 5 (D): CA 55.349 55.349 54.448 0.901 RESID 5 (D): CB 41.001 41.001 39.580 1.421 RESID 5 (D): H 8.510 8.510 8.487 0.023 RESID 6 (G): N 117.400 117.400 115.203 2.197 RESID 6 (G): CA 44.982 44.982 45.056 -0.074 RESID 6 (G): H 8.608 8.608 8.540 0.068 RESID 7 (K): N 122.122 122.122 120.730 1.392 RESID 7 (K): HA 4.602 4.602 4.334 0.268 RESID 7 (K): CA 56.664 56.664 57.493 -0.829 RESID 7 (K): CB 31.763 31.763 33.233 -1.470 RESID 7 (K): H 8.131 8.131 7.506 0.625 RESID 8 (Q): N 115.920 115.920 115.554 0.366 RESID 8 (Q): HA 4.129 4.129 4.644 -0.515 RESID 8 (Q): CA 59.067 59.067 56.925 2.143 RESID 8 (Q): CB 27.086 27.086 30.248 -3.162 RESID 8 (Q): H 8.548 8.548 7.826 0.722 RESID 9 (Y): N 112.118 112.118 114.104 -1.986 RESID 9 (Y): HA 5.118 5.118 5.511 -0.393 RESID 9 (Y): CA 54.738 54.738 55.723 -0.985 RESID 9 (Y): CB 41.177 41.177 41.360 -0.183 RESID 9 (Y): H 7.572 7.572 7.395 0.177 RESID 10 (I): N 119.488 119.488 118.650 0.838 RESID 10 (I): HA 4.581 4.581 4.575 0.006 RESID 10 (I): CA 58.998 58.998 58.703 0.295 RESID 10 (I): CB 42.003 42.003 41.496 0.507 RESID 10 (I): H 9.365 9.365 9.240 0.125 RESID 11 (T): N 126.054 126.054 117.066 8.988 RESID 11 (T): HA 4.837 4.837 5.281 -0.444 RESID 11 (T): CA 63.376 63.376 61.520 1.855 RESID 11 (T): CB 68.487 68.487 70.108 -1.621 RESID 11 (T): H 9.153 9.153 8.211 0.942 RESID 12 (L): N 129.370 129.370 121.750 7.620 RESID 12 (L): HA 4.249 4.249 4.623 -0.374 RESID 12 (L): CA 55.286 55.286 54.215 1.071 RESID 12 (L): CB 41.506 41.506 43.818 -2.312 RESID 12 (L): H 8.636 8.636 8.332 0.304 RESID 13 (D): N 122.179 122.179 122.720 -0.541 RESID 13 (D): HA 4.438 4.438 4.492 -0.054 RESID 13 (D): CA 55.724 55.724 55.762 -0.038 RESID 13 (D): CB 40.885 40.885 41.411 -0.526 RESID 13 (D): H 8.494 8.494 8.393 0.101 RESID 14 (K): N 119.361 119.361 119.660 -0.299 RESID 14 (K): HA 4.762 4.762 4.634 0.128 RESID 14 (K): CA 52.487 52.487 54.236 -1.749 RESID 14 (K): CB 32.903 32.903 33.156 -0.253 RESID 14 (K): H 7.714 7.714 8.005 -0.291 RESID 15 (P): HA 4.603 4.603 4.512 0.091 RESID 15 (P): CA 62.261 62.261 63.433 -1.172 RESID 15 (P): CB 32.697 32.697 32.466 0.231 RESID 16 (I): HA 4.362 4.362 4.326 0.036 RESID 16 (I): CA 58.576 58.576 60.934 -2.357 RESID 16 (I): CB 38.242 38.242 39.300 -1.058 RESID 17 (A): N 130.287 130.287 129.989 0.298 RESID 17 (A): HA 4.348 4.348 4.474 -0.126 RESID 17 (A): CA 52.651 52.651 53.096 -0.445 RESID 17 (A): CB 19.344 19.344 19.531 -0.187 RESID 17 (A): H 8.396 8.396 8.387 0.009 RESID 18 (G): CA 45.218 45.218 45.136 0.082 RESID 20 (P): HA 4.401 4.401 4.462 -0.061 RESID 20 (P): CA 63.392 63.392 62.601 0.791 RESID 20 (P): CB 31.678 31.678 32.331 -0.653 RESID 23 (L): HA 5.038 5.038 4.679 0.359 RESID 23 (L): CA 52.966 52.966 54.415 -1.449 RESID 23 (L): CB 46.113 46.113 45.573 0.540 RESID 24 (E): N 127.720 127.720 122.286 5.434 RESID 24 (E): HA 5.605 5.605 5.024 0.581 RESID 24 (E): CA 53.438 53.438 54.650 -1.212 RESID 24 (E): CB 33.704 33.704 33.395 0.309 RESID 24 (E): H 8.973 8.973 8.465 0.508 RESID 25 (F): N 121.108 121.108 120.170 0.938 RESID 25 (F): HA 6.066 6.066 5.082 0.984 RESID 25 (F): CA 55.945 55.945 57.356 -1.411 RESID 25 (F): CB 44.006 44.006 42.215 1.792 RESID 25 (F): H 9.266 9.266 7.373 1.893 RESID 26 (F): N 120.125 120.125 122.712 -2.587 RESID 26 (F): HA 4.781 4.781 4.331 0.450 RESID 26 (F): CA 54.838 54.838 56.254 -1.416 RESID 26 (F): CB 43.604 43.604 43.211 0.394 RESID 26 (F): H 8.957 8.957 7.607 1.350 RESID 27 (S): N 109.643 109.643 113.514 -3.871 RESID 27 (S): HA 3.584 3.584 4.955 -1.371 RESID 27 (S): CA 54.556 54.556 55.326 -0.770 RESID 27 (S): CB 64.711 64.711 65.823 -1.112 RESID 27 (S): H 6.543 6.543 8.153 -1.610 RESID 28 (F): N 132.096 132.096 122.633 9.463 RESID 28 (F): HA 4.367 4.367 3.622 0.745 RESID 28 (F): CA 62.530 62.530 60.097 2.433 RESID 28 (F): CB 38.643 38.643 38.856 -0.213 RESID 28 (F): H 11.199 11.199 9.280 1.919 RESID 29 (Y): N 115.582 115.582 114.593 0.989 RESID 29 (Y): HA 4.369 4.369 4.571 -0.202 RESID 29 (Y): CA 59.845 59.845 58.146 1.699 RESID 29 (Y): CB 39.781 39.781 38.925 0.856 RESID 29 (Y): H 8.619 8.619 7.730 0.889 RESID 30 (C): N 121.025 121.025 119.159 1.866 RESID 30 (C): HA 5.006 5.006 4.982 0.024 RESID 30 (C): CA 52.459 52.459 54.395 -1.936 RESID 30 (C): CB 46.378 46.378 27.518 18.860 RESID 30 (C): H 7.284 7.284 7.556 -0.272 RESID 31 (P): HA 5.077 5.077 4.811 0.266 RESID 31 (P): CA 65.973 65.973 63.795 2.178 RESID 31 (P): CB 32.208 32.208 32.713 -0.505 RESID 32 (H): HA 4.604 4.604 4.200 0.404 RESID 32 (H): CA 58.447 58.447 59.574 -1.127 RESID 32 (H): CB 30.054 30.054 27.673 2.381 RESID 33 (C): N 117.365 117.365 120.859 -3.494 RESID 33 (C): HA 4.539 4.539 4.094 0.445 RESID 33 (C): CA 63.192 63.192 63.447 -0.255 RESID 33 (C): CB 33.843 33.843 26.368 7.475 RESID 33 (C): H 8.921 8.921 8.049 0.872 RESID 34 (Y): N 123.491 123.491 120.107 3.384 RESID 34 (Y): HA 2.762 2.762 4.224 -1.462 RESID 34 (Y): CA 60.433 60.433 62.044 -1.611 RESID 34 (Y): CB 37.485 37.485 38.202 -0.717 RESID 34 (Y): H 7.650 7.650 7.963 -0.313 RESID 35 (Q): N 118.639 118.639 116.623 2.016 RESID 35 (Q): HA 3.712 3.712 3.745 -0.033 RESID 35 (Q): CA 58.410 58.410 58.750 -0.340 RESID 35 (Q): CB 27.933 27.933 28.290 -0.357 RESID 35 (Q): H 7.641 7.641 7.940 -0.299 RESID 36 (F): N 121.254 121.254 117.290 3.964 RESID 36 (F): HA 4.030 4.030 4.140 -0.110 RESID 36 (F): CA 60.801 60.801 60.980 -0.180 RESID 36 (F): CB 38.919 38.919 38.759 0.160 RESID 36 (F): H 8.721 8.721 8.337 0.384 RESID 37 (E): N 116.279 116.279 114.239 2.040 RESID 37 (E): HA 4.327 4.327 4.093 0.234 RESID 37 (E): CA 57.784 57.784 56.475 1.309 RESID 37 (E): CB 30.856 30.856 30.657 0.199 RESID 37 (E): H 7.705 7.705 7.522 0.183 RESID 38 (E): N 112.285 112.285 116.079 -3.794 RESID 38 (E): HA 4.006 4.006 3.652 0.354 RESID 38 (E): CA 55.578 55.578 56.790 -1.212 RESID 38 (E): CB 29.783 29.783 32.246 -2.463 RESID 38 (E): H 7.870 7.870 7.545 0.325 RESID 39 (V): N 117.365 117.365 119.534 -2.169 RESID 39 (V): HA 4.008 4.008 3.899 0.109 RESID 39 (V): CA 63.965 63.965 64.429 -0.464 RESID 39 (V): CB 32.360 32.360 32.905 -0.545 RESID 39 (V): H 6.850 6.850 7.560 -0.710 RESID 40 (L): N 116.098 116.098 117.611 -1.513 RESID 40 (L): HA 4.093 4.093 4.017 0.076 RESID 40 (L): CA 55.099 55.099 55.710 -0.611 RESID 40 (L): CB 43.113 43.113 41.965 1.148 RESID 40 (L): H 8.171 8.171 7.709 0.462 RESID 41 (H): N 111.930 111.930 114.966 -3.036 RESID 41 (H): HA 4.506 4.506 4.078 0.428 RESID 41 (H): CA 55.467 55.467 56.527 -1.060 RESID 41 (H): CB 25.603 25.603 26.810 -1.207 RESID 41 (H): H 6.459 6.459 7.365 -0.906 RESID 42 (V): N 120.465 120.465 119.778 0.687 RESID 42 (V): HA 3.028 3.028 3.415 -0.387 RESID 42 (V): CA 67.972 67.972 66.567 1.405 RESID 42 (V): CB 30.886 30.886 31.440 -0.554 RESID 42 (V): H 8.621 8.621 8.043 0.578 RESID 43 (S): N 113.968 113.968 114.491 -0.523 RESID 43 (S): HA 4.002 4.002 4.120 -0.118 RESID 43 (S): CA 61.242 61.242 62.307 -1.065 RESID 43 (S): CB 62.565 62.565 62.706 -0.141 RESID 43 (S): H 8.040 8.040 8.547 -0.507 RESID 44 (D): N 121.731 121.731 122.552 -0.821 RESID 44 (D): HA 4.414 4.414 4.451 -0.037 RESID 44 (D): CA 57.232 57.232 56.714 0.518 RESID 44 (D): CB 41.032 41.032 40.688 0.344 RESID 44 (D): H 8.215 8.215 7.724 0.491 RESID 45 (N): N 118.906 118.906 118.180 0.726 RESID 45 (N): HA 4.272 4.272 4.382 -0.110 RESID 45 (N): CA 57.322 57.322 56.450 0.872 RESID 45 (N): CB 39.627 39.627 38.872 0.755 RESID 45 (N): H 7.860 7.860 7.584 0.276 RESID 46 (V): N 119.934 119.934 119.180 0.754 RESID 46 (V): HA 3.465 3.465 3.630 -0.165 RESID 46 (V): CA 66.801 66.801 66.656 0.145 RESID 46 (V): CB 31.349 31.349 31.719 -0.370 RESID 46 (V): H 8.583 8.583 8.231 0.352 RESID 47 (R): N 119.655 119.655 119.935 -0.280 RESID 47 (R): HA 3.821 3.821 3.938 -0.117 RESID 47 (R): CA 59.802 59.802 59.487 0.315 RESID 47 (R): CB 30.338 30.338 29.884 0.453 RESID 47 (R): H 8.522 8.522 8.521 0.001 RESID 48 (Q): N 115.072 115.072 117.669 -2.597 RESID 48 (Q): HA 4.118 4.118 4.156 -0.038 RESID 48 (Q): CA 57.729 57.729 58.260 -0.531 RESID 48 (Q): CB 29.010 29.010 28.840 0.170 RESID 48 (Q): H 7.605 7.605 8.072 -0.467 RESID 49 (K): N 116.858 116.858 115.788 1.070 RESID 49 (K): HA 4.422 4.422 4.432 -0.010 RESID 49 (K): CA 54.805 54.805 55.347 -0.542 RESID 49 (K): CB 33.648 33.648 33.885 -0.237 RESID 49 (K): H 7.460 7.460 8.039 -0.579 RESID 50 (L): N 119.786 119.786 123.583 -3.797 RESID 50 (L): HA 4.399 4.399 4.389 0.010 RESID 50 (L): CA 52.928 52.928 53.020 -0.091 RESID 50 (L): CB 40.954 40.954 41.800 -0.846 RESID 50 (L): H 7.215 7.215 7.459 -0.244 RESID 51 (P): HA 4.476 4.476 4.660 -0.184 RESID 51 (P): CA 62.272 62.272 61.964 0.308 RESID 51 (P): CB 31.454 31.454 32.497 -1.043 RESID 52 (E): N 126.400 126.400 120.177 6.223 RESID 52 (E): HA 4.100 4.100 4.259 -0.159 RESID 52 (E): CA 58.115 58.115 56.241 1.874 RESID 52 (E): CB 29.336 29.336 28.054 1.282 RESID 52 (E): H 8.935 8.935 8.666 0.269 RESID 53 (G): N 113.671 113.671 114.415 -0.744 RESID 53 (G): CA 44.846 44.846 45.112 -0.266 RESID 53 (G): H 8.948 8.948 8.303 0.645 RESID 54 (T): N 118.129 118.129 117.171 0.958 RESID 54 (T): HA 4.161 4.161 4.080 0.081 RESID 54 (T): CA 63.707 63.707 64.019 -0.312 RESID 54 (T): CB 68.784 68.784 69.153 -0.369 RESID 54 (T): H 7.696 7.696 7.716 -0.020 RESID 55 (K): N 129.892 129.892 121.463 8.429 RESID 55 (K): HA 4.375 4.375 4.139 0.236 RESID 55 (K): CA 55.835 55.835 56.926 -1.091 RESID 55 (K): CB 33.448 33.448 31.921 1.528 RESID 55 (K): H 8.757 8.757 8.352 0.405 RESID 56 (M): N 125.391 125.391 118.486 6.905 RESID 56 (M): HA 5.258 5.258 4.448 0.810 RESID 56 (M): CA 54.436 54.436 56.787 -2.351 RESID 56 (M): CB 34.394 34.394 33.350 1.044 RESID 56 (M): H 8.512 8.512 8.233 0.279 RESID 57 (T): N 124.711 124.711 113.608 11.103 RESID 57 (T): HA 4.390 4.390 4.690 -0.300 RESID 57 (T): CA 61.942 61.942 60.988 0.954 RESID 57 (T): CB 70.952 70.952 71.083 -0.131 RESID 57 (T): H 8.830 8.830 8.442 0.388 RESID 58 (K): N 126.113 126.113 122.253 3.860 RESID 58 (K): HA 5.282 5.282 4.723 0.559 RESID 58 (K): CA 54.501 54.501 57.233 -2.732 RESID 58 (K): CB 35.417 35.417 34.593 0.824 RESID 58 (K): H 8.739 8.739 8.695 0.044 RESID 59 (Y): N 127.472 127.472 124.671 2.801 RESID 59 (Y): HA 5.626 5.626 5.064 0.562 RESID 59 (Y): CA 51.825 51.825 55.333 -3.508 RESID 59 (Y): CB 40.685 40.685 39.770 0.915 RESID 59 (Y): H 9.524 9.524 8.348 1.176 RESID 60 (H): N 123.656 123.656 124.232 -0.576 RESID 60 (H): HA 4.384 4.384 5.037 -0.653 RESID 60 (H): CA 55.467 55.467 56.462 -0.995 RESID 60 (H): CB 30.819 30.819 31.151 -0.332 RESID 60 (H): H 9.284 9.284 8.445 0.839 RESID 61 (V): N 112.397 112.397 116.845 -4.448 RESID 61 (V): HA 4.737 4.737 5.041 -0.304 RESID 61 (V): CA 58.079 58.079 58.846 -0.767 RESID 61 (V): CB 33.885 33.885 35.566 -1.681 RESID 61 (V): H 6.262 6.262 7.959 -1.697 RESID 62 (E): HA 4.041 4.041 4.613 -0.572 RESID 62 (E): CA 56.328 56.328 57.197 -0.869 RESID 62 (E): CB 29.752 29.752 29.315 0.437 RESID 63 (F): N 111.215 111.215 120.492 -9.277 RESID 63 (F): HA 4.571 4.571 4.415 0.156 RESID 63 (F): CA 57.709 57.709 59.843 -2.134 RESID 63 (F): CB 37.605 37.605 39.236 -1.631 RESID 63 (F): H 6.419 6.419 8.512 -2.093 RESID 64 (L): N 119.701 119.701 116.640 3.061 RESID 64 (L): HA 4.695 4.695 4.513 0.182 RESID 64 (L): CA 53.812 53.812 53.752 0.060 RESID 64 (L): CB 44.338 44.338 44.737 -0.399 RESID 64 (L): H 6.396 6.396 7.433 -1.037 RESID 65 (G): N 108.957 108.957 106.568 2.389 RESID 65 (G): CA 43.178 43.178 43.694 -0.516 RESID 65 (G): H 8.084 8.084 7.819 0.265 RESID 66 (P): HA 4.411 4.411 4.186 0.225 RESID 66 (P): CA 64.995 64.995 64.927 0.068 RESID 66 (P): CB 31.791 31.791 32.051 -0.260 RESID 67 (L): N 114.479 114.479 119.255 -4.776 RESID 67 (L): HA 5.467 5.467 4.750 0.717 RESID 67 (L): CA 52.893 52.893 54.403 -1.510 RESID 67 (L): CB 40.438 40.438 40.674 -0.236 RESID 67 (L): H 7.484 7.484 8.189 -0.705 RESID 68 (G): N 108.957 108.957 109.449 -0.492 RESID 68 (G): CA 49.507 49.507 47.439 2.068 RESID 68 (G): H 7.659 7.659 8.104 -0.445 RESID 69 (K): N 124.459 124.459 121.516 2.943 RESID 69 (K): HA 4.046 4.046 4.121 -0.075 RESID 69 (K): CA 61.036 61.036 59.254 1.782 RESID 69 (K): CB 31.592 31.592 32.296 -0.704 RESID 69 (K): H 9.149 9.149 8.456 0.693 RESID 70 (D): N 122.631 122.631 119.713 2.918 RESID 70 (D): HA 4.715 4.715 4.509 0.206 RESID 70 (D): CA 57.895 57.895 58.228 -0.333 RESID 70 (D): CB 42.157 42.157 40.600 1.557 RESID 70 (D): H 8.519 8.519 8.389 0.130 RESID 71 (L): N 119.276 119.276 121.020 -1.744 RESID 71 (L): HA 4.237 4.237 4.052 0.185 RESID 71 (L): CA 57.277 57.277 58.591 -1.314 RESID 71 (L): CB 43.077 43.077 42.043 1.034 RESID 71 (L): H 9.421 9.421 8.738 0.683 RESID 72 (T): N 119.204 119.204 115.234 3.970 RESID 72 (T): HA 4.033 4.033 4.148 -0.115 RESID 72 (T): CA 67.403 67.403 67.866 -0.463 RESID 72 (T): CB 68.170 68.170 68.643 -0.473 RESID 72 (T): H 7.762 7.762 8.329 -0.567 RESID 73 (Q): N 125.845 125.845 121.382 4.463 RESID 73 (Q): HA 3.663 3.663 3.780 -0.117 RESID 73 (Q): CA 59.403 59.403 58.618 0.785 RESID 73 (Q): CB 25.559 25.559 28.305 -2.746 RESID 73 (Q): H 7.822 7.822 8.051 -0.229 RESID 74 (A): N 123.013 123.013 122.135 0.878 RESID 74 (A): HA 4.133 4.133 4.099 0.034 RESID 74 (A): CA 54.904 54.904 54.862 0.042 RESID 74 (A): CB 19.150 19.150 18.109 1.041 RESID 74 (A): H 8.966 8.966 8.240 0.726 RESID 75 (W): N 120.717 120.717 120.472 0.245 RESID 75 (W): HA 4.899 4.899 4.497 0.402 RESID 75 (W): CA 59.072 59.072 60.453 -1.381 RESID 75 (W): CB 29.591 29.591 30.039 -0.448 RESID 75 (W): H 8.932 8.932 8.236 0.696 RESID 76 (A): N 119.394 119.394 120.391 -0.997 RESID 76 (A): HA 3.975 3.975 3.937 0.038 RESID 76 (A): CA 54.878 54.878 55.011 -0.133 RESID 76 (A): CB 20.165 20.165 18.061 2.104 RESID 76 (A): H 7.650 7.650 7.843 -0.193 RESID 77 (V): N 119.658 119.658 119.359 0.299 RESID 77 (V): HA 3.224 3.224 3.544 -0.320 RESID 77 (V): CA 66.908 66.908 66.792 0.116 RESID 77 (V): CB 30.117 30.117 31.383 -1.266 RESID 77 (V): H 8.074 8.074 7.422 0.652 RESID 78 (A): N 121.951 121.951 122.359 -0.408 RESID 78 (A): HA 4.024 4.024 4.085 -0.061 RESID 78 (A): CA 54.841 54.841 55.052 -0.211 RESID 78 (A): CB 17.499 17.499 17.700 -0.201 RESID 78 (A): H 8.421 8.421 7.589 0.832 RESID 79 (I): N 118.384 118.384 118.997 -0.613 RESID 79 (I): HA 3.616 3.616 3.917 -0.301 RESID 79 (I): CA 63.984 63.984 64.366 -0.382 RESID 79 (I): CB 38.196 38.196 37.721 0.475 RESID 79 (I): H 8.122 8.122 7.636 0.486 RESID 80 (A): N 124.708 124.708 122.904 1.804 RESID 80 (A): HA 3.978 3.978 4.115 -0.137 RESID 80 (A): CA 54.915 54.915 54.914 0.001 RESID 80 (A): CB 18.105 18.105 18.793 -0.688 RESID 80 (A): H 8.694 8.694 7.871 0.823 RESID 81 (L): N 114.303 114.303 116.256 -1.953 RESID 81 (L): HA 4.380 4.380 4.537 -0.157 RESID 81 (L): CA 54.582 54.582 54.150 0.432 RESID 81 (L): CB 43.212 43.212 42.623 0.589 RESID 81 (L): H 8.469 8.469 7.626 0.843 RESID 82 (G): N 112.196 112.196 109.007 3.189 RESID 82 (G): CA 46.958 46.958 46.140 0.818 RESID 82 (G): H 7.955 7.955 7.605 0.350 RESID 83 (V): N 109.426 109.426 110.627 -1.201 RESID 83 (V): HA 4.921 4.921 4.448 0.473 RESID 83 (V): CA 59.182 59.182 60.619 -1.437 RESID 83 (V): CB 31.441 31.441 32.498 -1.057 RESID 83 (V): H 8.267 8.267 7.987 0.280 RESID 84 (E): N 127.081 127.081 122.603 4.478 RESID 84 (E): HA 3.584 3.584 3.609 -0.025 RESID 84 (E): CA 61.356 61.356 60.969 0.387 RESID 84 (E): CB 28.970 28.970 28.929 0.041 RESID 84 (E): H 10.566 10.566 8.207 2.359 RESID 85 (D): N 117.467 117.467 116.501 0.966 RESID 85 (D): HA 4.587 4.587 4.510 0.077 RESID 85 (D): CA 56.279 56.279 56.577 -0.298 RESID 85 (D): CB 39.732 39.732 40.490 -0.758 RESID 85 (D): H 8.946 8.946 8.895 0.051 RESID 86 (K): N 119.121 119.121 116.999 2.122 RESID 86 (K): HA 4.419 4.419 4.174 0.245 RESID 86 (K): CA 57.179 57.179 58.210 -1.031 RESID 86 (K): CB 33.426 33.426 33.130 0.295 RESID 86 (K): H 7.745 7.745 7.755 -0.010 RESID 87 (I): N 108.193 108.193 111.485 -3.292 RESID 87 (I): HA 4.238 4.238 4.419 -0.181 RESID 87 (I): CA 59.320 59.320 60.714 -1.394 RESID 87 (I): CB 40.000 40.000 38.453 1.546 RESID 87 (I): H 7.343 7.343 7.476 -0.133 RESID 88 (T): N 119.455 119.455 118.805 0.650 RESID 88 (T): HA 4.053 4.053 4.331 -0.278 RESID 88 (T): CA 69.780 69.780 67.496 2.284 RESID 88 (T): CB 68.491 68.491 68.877 -0.386 RESID 88 (T): H 7.746 7.746 7.688 0.058 RESID 89 (A): N 123.122 123.122 123.224 -0.102 RESID 89 (A): HA 4.600 4.600 4.255 0.345 RESID 89 (A): CA 57.291 57.291 56.803 0.488 RESID 89 (A): CB 15.197 15.197 16.539 -1.342 RESID 89 (A): H 9.125 9.125 8.753 0.372 RESID 90 (P): HA 4.416 4.416 4.378 0.038 RESID 90 (P): CA 65.221 65.221 65.355 -0.134 RESID 90 (P): CB 31.411 31.411 31.258 0.153 RESID 91 (M): N 119.468 119.468 118.001 1.467 RESID 91 (M): HA 4.370 4.370 4.187 0.183 RESID 91 (M): CA 56.901 56.901 58.418 -1.517 RESID 91 (M): CB 30.059 30.059 32.087 -2.028 RESID 91 (M): H 8.176 8.176 7.627 0.549 RESID 92 (F): N 120.720 120.720 119.393 1.327 RESID 92 (F): HA 4.518 4.518 4.346 0.172 RESID 92 (F): CA 63.883 63.883 61.384 2.499 RESID 92 (F): CB 39.324 39.324 38.427 0.897 RESID 92 (F): H 8.650 8.650 8.144 0.506 RESID 93 (E): N 117.705 117.705 120.391 -2.686 RESID 93 (E): HA 4.066 4.066 4.052 0.014 RESID 93 (E): CA 59.403 59.403 59.853 -0.450 RESID 93 (E): CB 29.642 29.642 29.706 -0.064 RESID 93 (E): H 8.240 8.240 8.559 -0.319 RESID 94 (A): N 123.067 123.067 120.964 2.103 RESID 94 (A): HA 4.451 4.451 4.526 -0.075 RESID 94 (A): CA 53.995 53.995 54.436 -0.441 RESID 94 (A): CB 19.003 19.003 19.231 -0.228 RESID 94 (A): H 8.431 8.431 7.829 0.602 RESID 95 (V): N 115.582 115.582 115.567 0.015 RESID 95 (V): HA 3.722 3.722 3.892 -0.170 RESID 95 (V): CA 65.804 65.804 64.315 1.489 RESID 95 (V): CB 31.739 31.739 32.229 -0.490 RESID 95 (V): H 8.467 8.467 7.826 0.641 RESID 96 (Q): N 113.295 113.295 117.447 -4.152 RESID 96 (Q): HA 4.551 4.551 4.295 0.256 RESID 96 (Q): CA 58.226 58.226 57.133 1.093 RESID 96 (Q): CB 30.679 30.679 30.470 0.209 RESID 96 (Q): H 8.184 8.184 8.078 0.106 RESID 97 (K): N 118.621 118.621 119.996 -1.375 RESID 97 (K): HA 4.687 4.687 4.123 0.564 RESID 97 (K): CA 57.159 57.159 58.717 -1.558 RESID 97 (K): CB 32.542 32.542 33.073 -0.531 RESID 97 (K): H 8.231 8.231 7.735 0.496 RESID 98 (T): N 110.486 110.486 106.879 3.607 RESID 98 (T): HA 4.285 4.285 4.393 -0.108 RESID 98 (T): CA 62.420 62.420 61.812 0.607 RESID 98 (T): CB 68.343 68.343 70.750 -2.407 RESID 98 (T): H 8.612 8.612 8.103 0.509 RESID 99 (Q): N 115.751 115.751 116.648 -0.897 RESID 99 (Q): HA 4.185 4.185 4.217 -0.032 RESID 99 (Q): CA 56.986 56.986 56.897 0.089 RESID 99 (Q): CB 25.623 25.623 26.356 -0.733 RESID 99 (Q): H 6.979 6.979 7.976 -0.997 RESID 100 (T): N 108.660 108.660 112.850 -4.190 RESID 100 (T): HA 4.350 4.350 4.110 0.240 RESID 100 (T): CA 61.035 61.035 64.330 -3.295 RESID 100 (T): CB 68.306 68.306 69.467 -1.161 RESID 100 (T): H 8.362 8.362 7.786 0.576 RESID 101 (V): N 121.417 121.417 123.047 -1.630 RESID 101 (V): HA 4.193 4.193 3.728 0.465 RESID 101 (V): CA 61.967 61.967 64.640 -2.673 RESID 101 (V): CB 31.349 31.349 31.191 0.158 RESID 101 (V): H 7.376 7.376 7.767 -0.391 RESID 102 (Q): N 127.472 127.472 124.912 2.560 RESID 102 (Q): HA 4.564 4.564 4.529 0.035 RESID 102 (Q): CA 55.116 55.116 55.866 -0.750 RESID 102 (Q): CB 30.768 30.768 31.894 -1.126 RESID 102 (Q): H 9.583 9.583 8.434 1.149 RESID 103 (S): N 116.698 116.698 114.907 1.791 RESID 103 (S): HA 4.883 4.883 4.785 0.098 RESID 103 (S): CA 56.423 56.423 57.152 -0.729 RESID 103 (S): CB 66.834 66.834 65.353 1.481 RESID 103 (S): H 8.539 8.539 7.657 0.882 RESID 104 (V): N 120.375 120.375 122.904 -2.529 RESID 104 (V): HA 3.740 3.740 3.571 0.169 RESID 104 (V): CA 65.756 65.756 66.335 -0.579 RESID 104 (V): CB 30.929 30.929 31.451 -0.522 RESID 104 (V): H 8.929 8.929 8.668 0.261 RESID 105 (A): N 125.255 125.255 120.158 5.097 RESID 105 (A): HA 4.000 4.000 4.036 -0.036 RESID 105 (A): CA 54.906 54.906 54.705 0.201 RESID 105 (A): CB 18.053 18.053 17.753 0.300 RESID 105 (A): H 8.099 8.099 8.256 -0.157 RESID 106 (D): N 118.317 118.317 119.493 -1.176 RESID 106 (D): HA 4.375 4.375 4.472 -0.097 RESID 106 (D): CA 56.664 56.664 57.552 -0.888 RESID 106 (D): CB 42.767 42.767 41.419 1.349 RESID 106 (D): H 7.603 7.603 7.862 -0.259 RESID 107 (I): N 120.210 120.210 119.623 0.587 RESID 107 (I): HA 3.331 3.331 3.715 -0.384 RESID 107 (I): CA 65.609 65.609 64.789 0.820 RESID 107 (I): CB 37.890 37.890 37.698 0.192 RESID 107 (I): H 7.342 7.342 7.371 -0.029 RESID 108 (R): N 119.234 119.234 118.022 1.212 RESID 108 (R): HA 2.797 2.797 3.856 -1.059 RESID 108 (R): CA 58.656 58.656 58.174 0.482 RESID 108 (R): CB 29.842 29.842 28.705 1.137 RESID 108 (R): H 6.677 6.677 8.312 -1.635 RESID 109 (K): N 117.662 117.662 120.206 -2.544 RESID 109 (K): HA 3.846 3.846 3.986 -0.140 RESID 109 (K): CA 59.219 59.219 59.635 -0.416 RESID 109 (K): CB 31.974 31.974 32.277 -0.303 RESID 109 (K): H 7.164 7.164 7.588 -0.424 RESID 110 (V): N 118.257 118.257 119.393 -1.136 RESID 110 (V): HA 3.641 3.641 3.628 0.013 RESID 110 (V): CA 66.062 66.062 66.109 -0.047 RESID 110 (V): CB 31.224 31.224 31.555 -0.331 RESID 110 (V): H 7.269 7.269 7.516 -0.247 RESID 111 (F): N 118.699 118.699 118.623 0.076 RESID 111 (F): HA 3.910 3.910 4.160 -0.250 RESID 111 (F): CA 61.480 61.480 62.871 -1.391 RESID 111 (F): CB 38.423 38.423 37.867 0.556 RESID 111 (F): H 7.411 7.411 7.894 -0.483 RESID 112 (V): N 121.527 121.527 120.097 1.430 RESID 112 (V): HA 4.611 4.611 3.988 0.623 RESID 112 (V): CA 64.719 64.719 66.046 -1.327 RESID 112 (V): CB 31.371 31.371 31.560 -0.189 RESID 112 (V): H 8.424 8.424 7.558 0.866 RESID 113 (D): N 124.032 124.032 119.037 4.995 RESID 113 (D): HA 4.447 4.447 4.498 -0.051 RESID 113 (D): CA 56.678 56.678 56.524 0.154 RESID 113 (D): CB 39.280 39.280 40.634 -1.354 RESID 113 (D): H 9.048 9.048 8.254 0.794 RESID 114 (A): N 121.399 121.399 120.324 1.075 RESID 114 (A): HA 4.467 4.467 4.219 0.248 RESID 114 (A): CA 51.878 51.878 53.636 -1.758 RESID 114 (A): CB 18.613 18.613 19.894 -1.281 RESID 114 (A): H 7.505 7.505 8.266 -0.761 RESID 115 (G): N 105.755 105.755 104.594 1.161 RESID 115 (G): CA 45.103 45.103 44.857 0.246 RESID 115 (G): H 7.895 7.895 7.860 0.035 RESID 116 (V): N 124.542 124.542 121.619 2.923 RESID 116 (V): HA 4.020 4.020 4.194 -0.174 RESID 116 (V): CA 61.601 61.601 61.712 -0.111 RESID 116 (V): CB 31.739 31.739 33.190 -1.451 RESID 116 (V): H 8.095 8.095 8.069 0.026 RESID 117 (K): N 128.363 128.363 129.068 -0.705 RESID 117 (K): HA 4.183 4.183 4.162 0.022 RESID 117 (K): CA 57.085 57.085 57.394 -0.309 RESID 117 (K): CB 31.812 31.812 32.902 -1.090 RESID 117 (K): H 9.102 9.102 9.046 0.056 RESID 118 (G): N 116.049 116.049 114.487 1.562 RESID 118 (G): CA 47.668 47.668 47.116 0.552 RESID 118 (G): H 9.300 9.300 9.029 0.271 RESID 119 (E): N 118.512 118.512 118.595 -0.083 RESID 119 (E): HA 4.226 4.226 4.267 -0.041 RESID 119 (E): CA 59.523 59.523 58.700 0.823 RESID 119 (E): CB 28.813 28.813 28.931 -0.118 RESID 119 (E): H 9.501 9.501 8.667 0.834 RESID 120 (D): N 121.262 121.262 119.637 1.625 RESID 120 (D): HA 4.579 4.579 4.686 -0.107 RESID 120 (D): CA 56.559 56.559 55.615 0.944 RESID 120 (D): CB 39.632 39.632 42.353 -2.721 RESID 120 (D): H 7.088 7.088 7.587 -0.499 RESID 121 (Y): N 123.619 123.619 122.275 1.344 RESID 121 (Y): HA 3.722 3.722 4.056 -0.334 RESID 121 (Y): CA 62.151 62.151 61.760 0.391 RESID 121 (Y): CB 38.002 38.002 38.408 -0.406 RESID 121 (Y): H 7.986 7.986 8.826 -0.840 RESID 122 (D): N 119.702 119.702 117.857 1.845 RESID 122 (D): HA 4.254 4.254 4.618 -0.364 RESID 122 (D): CA 57.122 57.122 56.369 0.753 RESID 122 (D): CB 39.611 39.611 40.285 -0.674 RESID 122 (D): H 8.812 8.812 8.322 0.490 RESID 123 (A): N 121.138 121.138 121.181 -0.043 RESID 123 (A): HA 4.226 4.226 4.279 -0.053 RESID 123 (A): CA 54.230 54.230 54.052 0.178 RESID 123 (A): CB 18.126 18.126 19.384 -1.258 RESID 123 (A): H 7.696 7.696 7.170 0.526 RESID 124 (A): N 120.299 120.299 122.444 -2.145 RESID 124 (A): HA 4.106 4.106 3.970 0.136 RESID 124 (A): CA 54.326 54.326 54.898 -0.572 RESID 124 (A): CB 18.565 18.565 18.267 0.298 RESID 124 (A): H 7.935 7.935 8.470 -0.535 RESID 125 (W): N 121.357 121.357 119.571 1.786 RESID 125 (W): HA 3.476 3.476 4.215 -0.739 RESID 125 (W): CA 61.463 61.463 60.607 0.856 RESID 125 (W): CB 28.377 28.377 29.392 -1.015 RESID 125 (W): H 8.948 8.948 8.622 0.326 RESID 126 (N): N 110.817 110.817 112.646 -1.829 RESID 126 (N): HA 4.843 4.843 4.685 0.158 RESID 126 (N): CA 52.522 52.522 52.679 -0.157 RESID 126 (N): CB 40.070 40.070 39.829 0.241 RESID 126 (N): H 7.024 7.024 7.747 -0.723 RESID 127 (S): N 116.650 116.650 115.752 0.898 RESID 127 (S): HA 4.472 4.472 4.107 0.365 RESID 127 (S): CA 58.535 58.535 56.396 2.139 RESID 127 (S): CB 65.513 65.513 64.020 1.493 RESID 127 (S): H 7.831 7.831 7.651 0.180 RESID 128 (F): HA 4.278 4.278 4.419 -0.141 RESID 128 (F): CA 61.055 61.055 58.179 2.876 RESID 128 (F): CB 38.368 38.368 37.308 1.060 RESID 129 (V): N 120.058 120.058 121.480 -1.422 RESID 129 (V): HA 3.714 3.714 3.672 0.042 RESID 129 (V): CA 65.672 65.672 67.217 -1.545 RESID 129 (V): CB 31.778 31.778 31.197 0.581 RESID 129 (V): H 8.340 8.340 7.657 0.683 RESID 130 (V): N 122.552 122.552 118.548 4.004 RESID 130 (V): HA 3.511 3.511 3.562 -0.051 RESID 130 (V): CA 66.834 66.834 66.769 0.065 RESID 130 (V): CB 31.224 31.224 31.325 -0.101 RESID 130 (V): H 7.163 7.163 7.660 -0.497 RESID 131 (K): N 122.079 122.079 120.393 1.686 RESID 131 (K): HA 3.756 3.756 3.805 -0.049 RESID 131 (K): CA 59.734 59.734 60.455 -0.721 RESID 131 (K): CB 31.518 31.518 32.010 -0.492 RESID 131 (K): H 7.852 7.852 7.730 0.122 RESID 132 (S): N 115.836 115.836 115.721 0.115 RESID 132 (S): HA 4.155 4.155 4.240 -0.085 RESID 132 (S): CA 61.022 61.022 61.158 -0.136 RESID 132 (S): CB 62.309 62.309 63.161 -0.852 RESID 132 (S): H 8.258 8.258 8.354 -0.096 RESID 133 (L): N 124.754 124.754 123.172 1.582 RESID 133 (L): HA 4.197 4.197 3.963 0.234 RESID 133 (L): CA 57.564 57.564 57.879 -0.315 RESID 133 (L): CB 44.161 44.161 41.917 2.244 RESID 133 (L): H 8.140 8.140 7.545 0.595 RESID 134 (V): N 123.461 123.461 119.489 3.972 RESID 134 (V): HA 3.281 3.281 3.534 -0.253 RESID 134 (V): CA 68.857 68.857 66.975 1.882 RESID 134 (V): CB 30.856 30.856 31.115 -0.259 RESID 134 (V): H 8.718 8.718 8.530 0.188 RESID 135 (A): N 121.739 121.739 119.977 1.762 RESID 135 (A): HA 4.164 4.164 3.951 0.213 RESID 135 (A): CA 54.929 54.929 55.195 -0.266 RESID 135 (A): CB 17.426 17.426 18.295 -0.869 RESID 135 (A): H 7.513 7.513 7.538 -0.025 RESID 136 (Q): N 119.033 119.033 118.443 0.590 RESID 136 (Q): HA 4.076 4.076 3.873 0.203 RESID 136 (Q): CA 59.109 59.109 59.319 -0.210 RESID 136 (Q): CB 29.085 29.085 28.541 0.544 RESID 136 (Q): H 8.473 8.473 7.811 0.662 RESID 137 (Q): N 119.734 119.734 119.136 0.598 RESID 137 (Q): HA 3.512 3.512 3.794 -0.282 RESID 137 (Q): CA 59.882 59.882 59.663 0.219 RESID 137 (Q): CB 30.843 30.843 28.678 2.165 RESID 137 (Q): H 7.995 7.995 8.371 -0.376 RESID 138 (E): N 121.309 121.309 116.659 4.650 RESID 138 (E): HA 3.935 3.935 4.336 -0.401 RESID 138 (E): CA 58.977 58.977 57.551 1.426 RESID 138 (E): CB 28.965 28.965 29.116 -0.151 RESID 138 (E): H 8.291 8.291 7.981 0.310 RESID 139 (K): N 122.121 122.121 120.210 1.911 RESID 139 (K): HA 4.117 4.117 4.179 -0.062 RESID 139 (K): CA 58.924 58.924 58.482 0.442 RESID 139 (K): CB 32.592 32.592 32.802 -0.210 RESID 139 (K): H 8.603 8.603 8.252 0.351 RESID 140 (A): N 120.286 120.286 121.948 -1.662 RESID 140 (A): HA 4.410 4.410 4.135 0.275 RESID 140 (A): CA 55.063 55.063 54.877 0.186 RESID 140 (A): CB 18.446 18.446 18.666 -0.220 RESID 140 (A): H 8.140 8.140 7.971 0.169 RESID 141 (A): N 116.994 116.994 118.967 -1.973 RESID 141 (A): HA 3.648 3.648 4.141 -0.493 RESID 141 (A): CA 54.515 54.515 53.950 0.565 RESID 141 (A): CB 18.001 18.001 18.707 -0.706 RESID 141 (A): H 7.251 7.251 8.362 -1.111 RESID 142 (A): N 121.272 121.272 118.319 2.953 RESID 142 (A): HA 4.184 4.184 4.379 -0.195 RESID 142 (A): CA 54.657 54.657 51.734 2.923 RESID 142 (A): CB 18.217 18.217 18.719 -0.502 RESID 142 (A): H 7.940 7.940 7.655 0.285 RESID 143 (D): N 121.599 121.599 121.590 0.009 RESID 143 (D): HA 4.336 4.336 4.414 -0.078 RESID 143 (D): CA 56.975 56.975 56.497 0.478 RESID 143 (D): CB 40.035 40.035 41.432 -1.397 RESID 143 (D): H 9.272 9.272 7.840 1.432 RESID 144 (L): HA 4.111 4.111 4.811 -0.700 RESID 144 (L): CA 54.547 54.547 55.673 -1.126 RESID 144 (L): CB 41.055 41.055 40.840 0.215 RESID 145 (Q): N 116.940 116.940 118.152 -1.212 RESID 145 (Q): HA 3.752 3.752 4.295 -0.543 RESID 145 (Q): CA 55.823 55.823 57.001 -1.178 RESID 145 (Q): CB 26.132 26.132 29.301 -3.169 RESID 145 (Q): H 7.750 7.750 8.368 -0.618 RESID 146 (L): N 119.399 119.399 119.325 0.074 RESID 146 (L): HA 3.886 3.886 4.543 -0.657 RESID 146 (L): CA 56.313 56.313 54.368 1.945 RESID 146 (L): CB 43.142 43.142 43.483 -0.341 RESID 146 (L): H 7.516 7.516 7.447 0.069 RESID 147 (Q): N 123.118 123.118 116.838 6.280 RESID 147 (Q): HA 4.147 4.147 3.804 0.343 RESID 147 (Q): CA 54.867 54.867 56.525 -1.658 RESID 147 (Q): CB 30.525 30.525 27.050 3.475 RESID 147 (Q): H 8.895 8.895 8.039 0.856 RESID 148 (G): N 106.555 106.555 106.111 0.444 RESID 148 (G): CA 45.104 45.104 44.918 0.186 RESID 148 (G): H 7.275 7.275 7.707 -0.432 RESID 149 (V): N 110.030 110.030 119.225 -9.195 RESID 149 (V): HA 4.471 4.471 4.695 -0.224 RESID 149 (V): CA 57.637 57.637 58.403 -0.766 RESID 149 (V): CB 34.682 34.682 31.965 2.717 RESID 149 (V): H 8.267 8.267 7.930 0.337 RESID 150 (P): HA 4.810 4.810 4.507 0.303 RESID 150 (P): CA 62.144 62.144 62.536 -0.392 RESID 150 (P): CB 34.926 34.926 31.636 3.290 RESID 151 (A): N 123.567 123.567 127.422 -3.855 RESID 151 (A): HA 4.885 4.885 4.610 0.275 RESID 151 (A): CA 51.625 51.625 51.001 0.624 RESID 151 (A): CB 24.847 24.847 21.792 3.055 RESID 151 (A): H 8.249 8.249 7.897 0.352 RESID 152 (M): N 121.866 121.866 122.838 -0.972 RESID 152 (M): HA 5.724 5.724 4.750 0.974 RESID 152 (M): CA 55.487 55.487 54.617 0.870 RESID 152 (M): CB 36.830 36.830 34.798 2.032 RESID 152 (M): H 8.610 8.610 8.313 0.297 RESID 153 (Y): N 124.782 124.782 125.114 -0.332 RESID 153 (Y): HA 5.754 5.754 5.475 0.279 RESID 153 (Y): CA 56.208 56.208 56.963 -0.755 RESID 153 (Y): CB 42.990 42.990 40.761 2.229 RESID 153 (Y): H 9.685 9.685 8.694 0.991 RESID 154 (V): N 121.914 121.914 119.184 2.730 RESID 154 (V): CB 34.660 34.660 35.300 -0.640 RESID 154 (V): H 9.441 9.441 9.046 0.395 RESID 155 (N): HA 4.739 4.739 4.380 0.359 RESID 155 (N): CA 54.473 54.473 54.576 -0.103 RESID 155 (N): CB 37.154 37.154 38.072 -0.918 RESID 156 (G): N 106.059 106.059 101.723 4.336 RESID 156 (G): CA 46.186 46.186 45.903 0.283 RESID 156 (G): H 9.354 9.354 8.550 0.804 RESID 157 (K): N 114.357 114.357 115.947 -1.590 RESID 157 (K): HA 4.552 4.552 4.409 0.143 RESID 157 (K): CA 56.755 56.755 55.801 0.954 RESID 157 (K): CB 36.788 36.788 34.471 2.317 RESID 157 (K): H 7.877 7.877 7.775 0.102 RESID 158 (Y): N 117.900 117.900 119.484 -1.584 RESID 158 (Y): HA 5.864 5.864 5.582 0.282 RESID 158 (Y): CA 54.856 54.856 56.067 -1.211 RESID 158 (Y): CB 42.879 42.879 41.720 1.159 RESID 158 (Y): H 7.876 7.876 8.219 -0.343 RESID 159 (Q): N 125.094 125.094 120.855 4.239 RESID 159 (Q): HA 4.753 4.753 5.091 -0.338 RESID 159 (Q): CA 53.406 53.406 53.460 -0.054 RESID 159 (Q): CB 31.849 31.849 33.059 -1.210 RESID 159 (Q): H 9.701 9.701 9.047 0.654 RESID 160 (L): N 131.941 131.941 124.384 7.557 RESID 160 (L): HA 4.011 4.011 4.194 -0.183 RESID 160 (L): CA 53.995 53.995 55.463 -1.468 RESID 160 (L): CB 40.075 40.075 41.300 -1.226 RESID 160 (L): H 8.551 8.551 8.080 0.471 RESID 161 (N): N 118.639 118.639 122.667 -4.028 RESID 161 (N): HA 5.496 5.496 5.223 0.273 RESID 161 (N): CA 49.769 49.769 49.889 -0.120 RESID 161 (N): CB 38.911 38.911 39.230 -0.319 RESID 161 (N): H 8.285 8.285 8.479 -0.194 RESID 162 (P): HA 4.789 4.789 4.789 0.000 RESID 162 (P): CA 64.774 64.774 65.075 -0.301 RESID 162 (P): CB 32.178 32.178 32.574 -0.396 RESID 163 (Q): N 116.006 116.006 118.890 -2.884 RESID 163 (Q): HA 4.226 4.226 4.167 0.059 RESID 163 (Q): CA 57.966 57.966 58.262 -0.296 RESID 163 (Q): CB 27.976 27.976 27.854 0.122 RESID 163 (Q): H 8.086 8.086 8.059 0.027 RESID 164 (G): N 107.393 107.393 107.343 0.050 RESID 164 (G): CA 44.603 44.603 44.593 0.010 RESID 164 (G): H 8.030 8.030 7.811 0.219 RESID 165 (M): N 119.802 119.802 119.757 0.045 RESID 165 (M): HA 4.636 4.636 4.492 0.144 RESID 165 (M): CA 54.567 54.567 55.962 -1.395 RESID 165 (M): CB 34.464 34.464 33.901 0.563 RESID 165 (M): H 7.451 7.451 7.605 -0.154 RESID 166 (D): N 121.681 121.681 119.898 1.783 RESID 166 (D): HA 4.633 4.633 4.628 0.005 RESID 166 (D): CA 54.181 54.181 54.748 -0.568 RESID 166 (D): CB 40.653 40.653 41.053 -0.400 RESID 166 (D): H 8.694 8.694 8.734 -0.040 RESID 167 (T): N 112.609 112.609 115.667 -3.058 RESID 167 (T): HA 4.224 4.224 4.701 -0.477 RESID 167 (T): CA 60.340 60.340 61.291 -0.951 RESID 167 (T): CB 68.416 68.416 68.416 -0.000 RESID 167 (T): H 7.860 7.860 8.270 -0.410 RESID 168 (S): N 118.936 118.936 116.768 2.168 RESID 168 (S): HA 4.158 4.158 4.659 -0.501 RESID 168 (S): CA 60.874 60.874 58.364 2.510 RESID 168 (S): CB 63.123 63.123 63.563 -0.440 RESID 168 (S): H 8.739 8.739 8.292 0.447 RESID 169 (N): N 117.875 117.875 118.716 -0.841 RESID 169 (N): HA 4.773 4.773 4.869 -0.096 RESID 169 (N): CA 52.348 52.348 53.315 -0.967 RESID 169 (N): CB 40.692 40.692 40.314 0.378 RESID 169 (N): H 7.341 7.341 8.329 -0.988 RESID 170 (M): N 123.431 123.431 116.085 7.346 RESID 170 (M): HA 4.600 4.600 4.067 0.533 RESID 170 (M): CA 57.233 57.233 58.398 -1.165 RESID 170 (M): CB 32.751 32.751 30.169 2.582 RESID 170 (M): H 9.186 9.186 8.331 0.855 RESID 171 (D): N 120.825 120.825 120.922 -0.097 RESID 171 (D): HA 4.493 4.493 4.382 0.111 RESID 171 (D): CA 57.506 57.506 57.349 0.157 RESID 171 (D): CB 39.788 39.788 40.549 -0.761 RESID 171 (D): H 8.232 8.232 8.352 -0.120 RESID 172 (V): N 122.666 122.666 117.991 4.675 RESID 172 (V): HA 3.778 3.778 3.873 -0.095 RESID 172 (V): CA 65.539 65.539 65.131 0.408 RESID 172 (V): CB 31.855 31.855 31.540 0.315 RESID 172 (V): H 7.872 7.872 7.855 0.017 RESID 173 (F): N 121.872 121.872 123.034 -1.162 RESID 173 (F): HA 4.380 4.380 4.365 0.015 RESID 173 (F): CA 61.464 61.464 61.437 0.027 RESID 173 (F): CB 39.274 39.274 38.985 0.289 RESID 173 (F): H 8.250 8.250 7.764 0.486 RESID 174 (V): N 117.535 117.535 118.561 -1.026 RESID 174 (V): HA 3.043 3.043 3.016 0.027 RESID 174 (V): CA 66.903 66.903 65.872 1.031 RESID 174 (V): CB 31.371 31.371 31.053 0.318 RESID 174 (V): H 8.138 8.138 7.587 0.551 RESID 175 (A): N 121.129 121.129 121.991 -0.862 RESID 175 (A): HA 4.126 4.126 3.882 0.244 RESID 175 (A): CA 54.768 54.768 55.062 -0.294 RESID 175 (A): CB 18.015 18.015 18.295 -0.280 RESID 175 (A): H 7.396 7.396 7.640 -0.244 RESID 176 (Q): N 120.043 120.043 117.171 2.872 RESID 176 (Q): HA 4.079 4.079 4.122 -0.043 RESID 176 (Q): CA 58.962 58.962 58.092 0.870 RESID 176 (Q): CB 28.049 28.049 29.339 -1.290 RESID 176 (Q): H 8.721 8.721 7.524 1.197 RESID 177 (Y): N 127.981 127.981 122.670 5.311 RESID 177 (Y): HA 3.591 3.591 3.954 -0.363 RESID 177 (Y): CA 61.562 61.562 61.621 -0.059 RESID 177 (Y): CB 37.978 37.978 38.028 -0.050 RESID 177 (Y): H 9.002 9.002 8.367 0.635 RESID 178 (A): N 119.796 119.796 119.334 0.462 RESID 178 (A): HA 4.030 4.030 3.947 0.083 RESID 178 (A): CA 55.405 55.405 55.355 0.050 RESID 178 (A): CB 17.969 17.969 17.810 0.159 RESID 178 (A): H 8.392 8.392 8.397 -0.005 RESID 179 (D): N 117.823 117.823 117.806 0.017 RESID 179 (D): HA 4.419 4.419 4.393 0.026 RESID 179 (D): CA 57.296 57.296 56.980 0.316 RESID 179 (D): CB 41.803 41.803 40.642 1.161 RESID 179 (D): H 8.379 8.379 7.409 0.970 RESID 180 (T): N 117.846 117.846 116.344 1.502 RESID 180 (T): HA 4.179 4.179 4.133 0.046 RESID 180 (T): CA 67.378 67.378 64.702 2.676 RESID 180 (T): CB 67.733 67.733 68.399 -0.666 RESID 180 (T): H 8.255 8.255 7.730 0.525 RESID 181 (V): N 120.101 120.101 121.312 -1.211 RESID 181 (V): HA 3.181 3.181 3.490 -0.309 RESID 181 (V): CA 67.780 67.780 66.766 1.014 RESID 181 (V): CB 30.931 30.931 30.920 0.011 RESID 181 (V): H 7.772 7.772 7.915 -0.143 RESID 182 (K): N 119.144 119.144 119.107 0.037 RESID 182 (K): HA 3.630 3.630 3.943 -0.313 RESID 182 (K): CA 60.361 60.361 59.272 1.089 RESID 182 (K): CB 32.280 32.280 32.070 0.210 RESID 182 (K): H 7.758 7.758 7.445 0.313 RESID 183 (Q): N 116.269 116.269 118.506 -2.237 RESID 183 (Q): HA 3.985 3.985 4.158 -0.173 RESID 183 (Q): CA 59.283 59.283 58.431 0.852 RESID 183 (Q): CB 29.323 29.323 28.638 0.685 RESID 183 (Q): H 8.114 8.114 8.232 -0.118 RESID 184 (L): N 119.688 119.688 119.163 0.525 RESID 184 (L): HA 3.635 3.635 3.819 -0.184 RESID 184 (L): CA 57.041 57.041 56.646 0.395 RESID 184 (L): CB 42.060 42.060 41.554 0.506 RESID 184 (L): H 8.000 8.000 7.731 0.269 RESID 185 (V): N 121.017 121.017 116.211 4.806 RESID 185 (V): HA 3.512 3.512 3.832 -0.320 RESID 185 (V): CA 65.742 65.742 65.103 0.639 RESID 185 (V): CB 31.564 31.564 31.728 -0.164 RESID 185 (V): H 8.494 8.494 7.468 1.026 RESID 186 (E): N 117.535 117.535 114.982 2.553 RESID 186 (E): HA 4.120 4.120 4.283 -0.163 RESID 186 (E): CA 57.159 57.159 56.556 0.603 RESID 186 (E): CB 29.789 29.789 29.859 -0.070 RESID 186 (E): H 7.541 7.541 7.465 0.076 RESID 187 (K): N 121.929 121.929 120.946 0.983 RESID 187 (K): HA 4.126 4.126 4.391 -0.265 RESID 187 (K): CA 57.748 57.748 55.025 2.723 RESID 187 (K): CB 32.718 32.718 31.584 1.134 RESID 187 (K): H 7.358 7.358 7.156 0.202 N HA C CA CB H RESID 1 (A): 3.891 0.421 ----- -1.647 1.129 -0.284 RESID 2 (Q): 3.996 -0.148 ----- -0.068 -1.787 0.057 RESID 3 (I): 0.493 -0.146 ----- 0.901 0.295 0.002 RESID 4 (T): 5.392 -0.018 ----- 0.744 0.290 1.027 RESID 5 (D): 5.509 0.201 ----- 0.901 1.421 0.023 RESID 6 (G): 2.197 ----- ----- -0.074 ----- 0.068 RESID 7 (K): 1.392 0.268 ----- -0.829 -1.470 0.625 RESID 8 (Q): 0.366 -0.515 ----- 2.143 -3.162 0.722 RESID 9 (Y): -1.986 -0.393 ----- -0.985 -0.183 0.177 RESID 10 (I): 0.838 0.006 ----- 0.295 0.507 0.125 RESID 11 (T): 8.988 -0.444 ----- 1.855 -1.621 0.942 RESID 12 (L): 7.620 -0.374 ----- 1.071 -2.312 0.304 RESID 13 (D): -0.541 -0.054 ----- -0.038 -0.526 0.101 RESID 14 (K): -0.299 0.128 ----- -1.749 -0.253 -0.291 RESID 15 (P): ----- 0.091 ----- -1.172 0.231 ----- RESID 16 (I): ----- 0.036 ----- -2.357 -1.058 ----- RESID 17 (A): 0.298 -0.126 ----- -0.445 -0.187 0.009 RESID 18 (G): ----- ----- ----- 0.082 ----- ----- RESID 20 (P): ----- -0.061 ----- 0.791 -0.653 ----- RESID 23 (L): ----- 0.359 ----- -1.449 0.540 ----- RESID 24 (E): 5.434 0.581 ----- -1.212 0.309 0.508 RESID 25 (F): 0.938 0.984 ----- -1.411 1.792 1.893 RESID 26 (F): -2.587 0.450 ----- -1.416 0.394 1.350 RESID 27 (S): -3.871 -1.371 ----- -0.770 -1.112 -1.610 RESID 28 (F): 9.463 0.745 ----- 2.433 -0.213 1.919 RESID 29 (Y): 0.989 -0.202 ----- 1.699 0.856 0.889 RESID 30 (C): 1.866 0.024 ----- -1.936 18.860 -0.272 RESID 31 (P): ----- 0.266 ----- 2.178 -0.505 ----- RESID 32 (H): ----- 0.404 ----- -1.127 2.381 ----- RESID 33 (C): -3.494 0.445 ----- -0.255 7.475 0.872 RESID 34 (Y): 3.384 -1.462 ----- -1.611 -0.717 -0.313 RESID 35 (Q): 2.016 -0.033 ----- -0.340 -0.357 -0.299 RESID 36 (F): 3.964 -0.110 ----- -0.180 0.160 0.384 RESID 37 (E): 2.040 0.234 ----- 1.309 0.199 0.183 RESID 38 (E): -3.794 0.354 ----- -1.212 -2.463 0.325 RESID 39 (V): -2.169 0.109 ----- -0.464 -0.545 -0.710 RESID 40 (L): -1.513 0.076 ----- -0.611 1.148 0.462 RESID 41 (H): -3.036 0.428 ----- -1.060 -1.207 -0.906 RESID 42 (V): 0.687 -0.387 ----- 1.405 -0.554 0.578 RESID 43 (S): -0.523 -0.118 ----- -1.065 -0.141 -0.507 RESID 44 (D): -0.821 -0.037 ----- 0.518 0.344 0.491 RESID 45 (N): 0.726 -0.110 ----- 0.872 0.755 0.276 RESID 46 (V): 0.754 -0.165 ----- 0.145 -0.370 0.352 RESID 47 (R): -0.280 -0.117 ----- 0.315 0.453 0.001 RESID 48 (Q): -2.597 -0.038 ----- -0.531 0.170 -0.467 RESID 49 (K): 1.070 -0.010 ----- -0.542 -0.237 -0.579 RESID 50 (L): -3.797 0.010 ----- -0.091 -0.846 -0.244 RESID 51 (P): ----- -0.184 ----- 0.308 -1.043 ----- RESID 52 (E): 6.223 -0.159 ----- 1.874 1.282 0.269 RESID 53 (G): -0.744 ----- ----- -0.266 ----- 0.645 RESID 54 (T): 0.958 0.081 ----- -0.312 -0.369 -0.020 RESID 55 (K): 8.429 0.236 ----- -1.091 1.528 0.405 RESID 56 (M): 6.905 0.810 ----- -2.351 1.044 0.279 RESID 57 (T): 11.103 -0.300 ----- 0.954 -0.131 0.388 RESID 58 (K): 3.860 0.559 ----- -2.732 0.824 0.044 RESID 59 (Y): 2.801 0.562 ----- -3.508 0.915 1.176 RESID 60 (H): -0.576 -0.653 ----- -0.995 -0.332 0.839 RESID 61 (V): -4.448 -0.304 ----- -0.767 -1.681 -1.697 RESID 62 (E): ----- -0.572 ----- -0.869 0.437 ----- RESID 63 (F): -9.277 0.156 ----- -2.134 -1.631 -2.093 RESID 64 (L): 3.061 0.182 ----- 0.060 -0.399 -1.037 RESID 65 (G): 2.389 ----- ----- -0.516 ----- 0.265 RESID 66 (P): ----- 0.225 ----- 0.068 -0.260 ----- RESID 67 (L): -4.776 0.717 ----- -1.510 -0.236 -0.705 RESID 68 (G): -0.492 ----- ----- 2.068 ----- -0.445 RESID 69 (K): 2.943 -0.075 ----- 1.782 -0.704 0.693 RESID 70 (D): 2.918 0.206 ----- -0.333 1.557 0.130 RESID 71 (L): -1.744 0.185 ----- -1.314 1.034 0.683 RESID 72 (T): 3.970 -0.115 ----- -0.463 -0.473 -0.567 RESID 73 (Q): 4.463 -0.117 ----- 0.785 -2.746 -0.229 RESID 74 (A): 0.878 0.034 ----- 0.042 1.041 0.726 RESID 75 (W): 0.245 0.402 ----- -1.381 -0.448 0.696 RESID 76 (A): -0.997 0.038 ----- -0.133 2.104 -0.193 RESID 77 (V): 0.299 -0.320 ----- 0.116 -1.266 0.652 RESID 78 (A): -0.408 -0.061 ----- -0.211 -0.201 0.832 RESID 79 (I): -0.613 -0.301 ----- -0.382 0.475 0.486 RESID 80 (A): 1.804 -0.137 ----- 0.001 -0.688 0.823 RESID 81 (L): -1.953 -0.157 ----- 0.432 0.589 0.843 RESID 82 (G): 3.189 ----- ----- 0.818 ----- 0.350 RESID 83 (V): -1.201 0.473 ----- -1.437 -1.057 0.280 RESID 84 (E): 4.478 -0.025 ----- 0.387 0.041 2.359 RESID 85 (D): 0.966 0.077 ----- -0.298 -0.758 0.051 RESID 86 (K): 2.122 0.245 ----- -1.031 0.295 -0.010 RESID 87 (I): -3.292 -0.181 ----- -1.394 1.546 -0.133 RESID 88 (T): 0.650 -0.278 ----- 2.284 -0.386 0.058 RESID 89 (A): -0.102 0.345 ----- 0.488 -1.342 0.372 RESID 90 (P): ----- 0.038 ----- -0.134 0.153 ----- RESID 91 (M): 1.467 0.183 ----- -1.517 -2.028 0.549 RESID 92 (F): 1.327 0.172 ----- 2.499 0.897 0.506 RESID 93 (E): -2.686 0.014 ----- -0.450 -0.064 -0.319 RESID 94 (A): 2.103 -0.075 ----- -0.441 -0.228 0.602 RESID 95 (V): 0.015 -0.170 ----- 1.489 -0.490 0.641 RESID 96 (Q): -4.152 0.256 ----- 1.093 0.209 0.106 RESID 97 (K): -1.375 0.564 ----- -1.558 -0.531 0.496 RESID 98 (T): 3.607 -0.108 ----- 0.607 -2.407 0.509 RESID 99 (Q): -0.897 -0.032 ----- 0.089 -0.733 -0.997 RESID 100 (T): -4.190 0.240 ----- -3.295 -1.161 0.576 RESID 101 (V): -1.630 0.465 ----- -2.673 0.158 -0.391 RESID 102 (Q): 2.560 0.035 ----- -0.750 -1.126 1.149 RESID 103 (S): 1.791 0.098 ----- -0.729 1.481 0.882 RESID 104 (V): -2.529 0.169 ----- -0.579 -0.522 0.261 RESID 105 (A): 5.097 -0.036 ----- 0.201 0.300 -0.157 RESID 106 (D): -1.176 -0.097 ----- -0.888 1.349 -0.259 RESID 107 (I): 0.587 -0.384 ----- 0.820 0.192 -0.029 RESID 108 (R): 1.212 -1.059 ----- 0.482 1.137 -1.635 RESID 109 (K): -2.544 -0.140 ----- -0.416 -0.303 -0.424 RESID 110 (V): -1.136 0.013 ----- -0.047 -0.331 -0.247 RESID 111 (F): 0.076 -0.250 ----- -1.391 0.556 -0.483 RESID 112 (V): 1.430 0.623 ----- -1.327 -0.189 0.866 RESID 113 (D): 4.995 -0.051 ----- 0.154 -1.354 0.794 RESID 114 (A): 1.075 0.248 ----- -1.758 -1.281 -0.761 RESID 115 (G): 1.161 ----- ----- 0.246 ----- 0.035 RESID 116 (V): 2.923 -0.174 ----- -0.111 -1.451 0.026 RESID 117 (K): -0.705 0.022 ----- -0.309 -1.090 0.056 RESID 118 (G): 1.562 ----- ----- 0.552 ----- 0.271 RESID 119 (E): -0.083 -0.041 ----- 0.823 -0.118 0.834 RESID 120 (D): 1.625 -0.107 ----- 0.944 -2.721 -0.499 RESID 121 (Y): 1.344 -0.334 ----- 0.391 -0.406 -0.840 RESID 122 (D): 1.845 -0.364 ----- 0.753 -0.674 0.490 RESID 123 (A): -0.043 -0.053 ----- 0.178 -1.258 0.526 RESID 124 (A): -2.145 0.136 ----- -0.572 0.298 -0.535 RESID 125 (W): 1.786 -0.739 ----- 0.856 -1.015 0.326 RESID 126 (N): -1.829 0.158 ----- -0.157 0.241 -0.723 RESID 127 (S): 0.898 0.365 ----- 2.139 1.493 0.180 RESID 128 (F): ----- -0.141 ----- 2.876 1.060 ----- RESID 129 (V): -1.422 0.042 ----- -1.545 0.581 0.683 RESID 130 (V): 4.004 -0.051 ----- 0.065 -0.101 -0.497 RESID 131 (K): 1.686 -0.049 ----- -0.721 -0.492 0.122 RESID 132 (S): 0.115 -0.085 ----- -0.136 -0.852 -0.096 RESID 133 (L): 1.582 0.234 ----- -0.315 2.244 0.595 RESID 134 (V): 3.972 -0.253 ----- 1.882 -0.259 0.188 RESID 135 (A): 1.762 0.213 ----- -0.266 -0.869 -0.025 RESID 136 (Q): 0.590 0.203 ----- -0.210 0.544 0.662 RESID 137 (Q): 0.598 -0.282 ----- 0.219 2.165 -0.376 RESID 138 (E): 4.650 -0.401 ----- 1.426 -0.151 0.310 RESID 139 (K): 1.911 -0.062 ----- 0.442 -0.210 0.351 RESID 140 (A): -1.662 0.275 ----- 0.186 -0.220 0.169 RESID 141 (A): -1.973 -0.493 ----- 0.565 -0.706 -1.111 RESID 142 (A): 2.953 -0.195 ----- 2.923 -0.502 0.285 RESID 143 (D): 0.009 -0.078 ----- 0.478 -1.397 1.432 RESID 144 (L): ----- -0.700 ----- -1.126 0.215 ----- RESID 145 (Q): -1.212 -0.543 ----- -1.178 -3.169 -0.618 RESID 146 (L): 0.074 -0.657 ----- 1.945 -0.341 0.069 RESID 147 (Q): 6.280 0.343 ----- -1.658 3.475 0.856 RESID 148 (G): 0.444 ----- ----- 0.186 ----- -0.432 RESID 149 (V): -9.195 -0.224 ----- -0.766 2.717 0.337 RESID 150 (P): ----- 0.303 ----- -0.392 3.290 ----- RESID 151 (A): -3.855 0.275 ----- 0.624 3.055 0.352 RESID 152 (M): -0.972 0.974 ----- 0.870 2.032 0.297 RESID 153 (Y): -0.332 0.279 ----- -0.755 2.229 0.991 RESID 154 (V): 2.730 ----- ----- ----- -0.640 0.395 RESID 155 (N): ----- 0.359 ----- -0.103 -0.918 ----- RESID 156 (G): 4.336 ----- ----- 0.283 ----- 0.804 RESID 157 (K): -1.590 0.143 ----- 0.954 2.317 0.102 RESID 158 (Y): -1.584 0.282 ----- -1.211 1.159 -0.343 RESID 159 (Q): 4.239 -0.338 ----- -0.054 -1.210 0.654 RESID 160 (L): 7.557 -0.183 ----- -1.468 -1.226 0.471 RESID 161 (N): -4.028 0.273 ----- -0.120 -0.319 -0.194 RESID 162 (P): ----- 0.000 ----- -0.301 -0.396 ----- RESID 163 (Q): -2.884 0.059 ----- -0.296 0.122 0.027 RESID 164 (G): 0.050 ----- ----- 0.010 ----- 0.219 RESID 165 (M): 0.045 0.144 ----- -1.395 0.563 -0.154 RESID 166 (D): 1.783 0.005 ----- -0.568 -0.400 -0.040 RESID 167 (T): -3.058 -0.477 ----- -0.951 -0.000 -0.410 RESID 168 (S): 2.168 -0.501 ----- 2.510 -0.440 0.447 RESID 169 (N): -0.841 -0.096 ----- -0.967 0.378 -0.988 RESID 170 (M): 7.346 0.533 ----- -1.165 2.582 0.855 RESID 171 (D): -0.097 0.111 ----- 0.157 -0.761 -0.120 RESID 172 (V): 4.675 -0.095 ----- 0.408 0.315 0.017 RESID 173 (F): -1.162 0.015 ----- 0.027 0.289 0.486 RESID 174 (V): -1.026 0.027 ----- 1.031 0.318 0.551 RESID 175 (A): -0.862 0.244 ----- -0.294 -0.280 -0.244 RESID 176 (Q): 2.872 -0.043 ----- 0.870 -1.290 1.197 RESID 177 (Y): 5.311 -0.363 ----- -0.059 -0.050 0.635 RESID 178 (A): 0.462 0.083 ----- 0.050 0.159 -0.005 RESID 179 (D): 0.017 0.026 ----- 0.316 1.161 0.970 RESID 180 (T): 1.502 0.046 ----- 2.676 -0.666 0.525 RESID 181 (V): -1.211 -0.309 ----- 1.014 0.011 -0.143 RESID 182 (K): 0.037 -0.313 ----- 1.089 0.210 0.313 RESID 183 (Q): -2.237 -0.173 ----- 0.852 0.685 -0.118 RESID 184 (L): 0.525 -0.184 ----- 0.395 0.506 0.269 RESID 185 (V): 4.806 -0.320 ----- 0.639 -0.164 1.026 RESID 186 (E): 2.553 -0.163 ----- 0.603 -0.070 0.076 RESID 187 (K): 0.983 -0.265 ----- 2.723 1.134 0.202 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 168 Average Difference: -0.856 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 195 Average Difference: -0.015 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 184 Average Difference: 0.058 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.927 ppm Count: 174 Average Difference: -0.112 +/- 1.929 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 168 Average Difference: -0.177 +/- 0.642 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.821 -0.050 RESID 0 (N): CA 53.288 53.288 52.392 0.896 RESID 0 (N): CB 38.921 38.921 39.698 -0.777 RESID 1 (A): N 125.275 125.275 121.117 4.158 RESID 1 (A): HA 4.319 4.319 4.005 0.314 RESID 1 (A): CA 52.033 52.033 53.673 -1.641 RESID 1 (A): CB 19.124 19.124 17.978 1.146 RESID 1 (A): H 8.441 8.441 8.787 -0.346 RESID 2 (Q): N 121.120 121.120 116.619 4.501 RESID 2 (Q): HA 4.479 4.479 4.578 -0.099 RESID 2 (Q): CA 55.413 55.413 55.290 0.123 RESID 2 (Q): CB 29.494 29.494 31.438 -1.944 RESID 2 (Q): H 8.334 8.334 8.268 0.066 RESID 3 (I): N 120.380 120.380 120.014 0.366 RESID 3 (I): HA 4.411 4.411 5.005 -0.594 RESID 3 (I): CA 60.793 60.793 59.126 1.667 RESID 3 (I): CB 39.691 39.691 40.927 -1.236 RESID 3 (I): H 8.197 8.197 7.953 0.244 RESID 4 (T): N 120.223 120.223 116.223 4.000 RESID 4 (T): HA 4.566 4.566 4.635 -0.069 RESID 4 (T): CA 61.500 61.500 61.708 -0.208 RESID 4 (T): CB 71.727 71.727 72.438 -0.711 RESID 4 (T): H 9.119 9.119 8.640 0.479 RESID 5 (D): N 128.193 128.193 124.289 3.904 RESID 5 (D): HA 3.146 3.146 3.145 0.001 RESID 5 (D): CA 55.349 55.349 55.280 0.069 RESID 5 (D): CB 41.001 41.001 41.277 -0.276 RESID 5 (D): H 8.510 8.510 8.360 0.150 RESID 6 (G): N 117.400 117.400 113.640 3.760 RESID 6 (G): CA 44.982 44.982 46.020 -1.038 RESID 6 (G): H 8.608 8.608 8.360 0.248 RESID 7 (K): N 122.122 122.122 120.594 1.528 RESID 7 (K): HA 4.602 4.602 4.373 0.229 RESID 7 (K): CA 56.664 56.664 57.388 -0.723 RESID 7 (K): CB 31.763 31.763 33.514 -1.751 RESID 7 (K): H 8.131 8.131 7.439 0.692 RESID 8 (Q): N 115.920 115.920 114.426 1.494 RESID 8 (Q): HA 4.129 4.129 4.546 -0.417 RESID 8 (Q): CA 59.067 59.067 56.671 2.396 RESID 8 (Q): CB 27.086 27.086 31.200 -4.114 RESID 8 (Q): H 8.548 8.548 7.495 1.053 RESID 9 (Y): N 112.118 112.118 114.547 -2.429 RESID 9 (Y): HA 5.118 5.118 5.520 -0.402 RESID 9 (Y): CA 54.738 54.738 55.626 -0.888 RESID 9 (Y): CB 41.177 41.177 41.509 -0.332 RESID 9 (Y): H 7.572 7.572 7.287 0.285 RESID 10 (I): N 119.488 119.488 118.165 1.323 RESID 10 (I): HA 4.581 4.581 4.831 -0.250 RESID 10 (I): CA 58.998 58.998 59.162 -0.164 RESID 10 (I): CB 42.003 42.003 41.240 0.763 RESID 10 (I): H 9.365 9.365 9.147 0.218 RESID 11 (T): N 126.054 126.054 120.116 5.938 RESID 11 (T): HA 4.837 4.837 5.281 -0.444 RESID 11 (T): CA 63.376 63.376 62.068 1.308 RESID 11 (T): CB 68.487 68.487 69.812 -1.325 RESID 11 (T): H 9.153 9.153 8.676 0.477 RESID 12 (L): N 129.370 129.370 122.287 7.083 RESID 12 (L): HA 4.249 4.249 4.728 -0.479 RESID 12 (L): CA 55.286 55.286 53.966 1.320 RESID 12 (L): CB 41.506 41.506 44.120 -2.614 RESID 12 (L): H 8.636 8.636 8.185 0.451 RESID 13 (D): N 122.179 122.179 120.675 1.504 RESID 13 (D): HA 4.438 4.438 4.570 -0.132 RESID 13 (D): CA 55.724 55.724 56.055 -0.331 RESID 13 (D): CB 40.885 40.885 41.530 -0.645 RESID 13 (D): H 8.494 8.494 8.400 0.094 RESID 14 (K): N 119.361 119.361 120.011 -0.650 RESID 14 (K): HA 4.762 4.762 4.674 0.088 RESID 14 (K): CA 52.487 52.487 54.097 -1.610 RESID 14 (K): CB 32.903 32.903 33.333 -0.430 RESID 14 (K): H 7.714 7.714 8.211 -0.497 RESID 15 (P): HA 4.603 4.603 4.494 0.109 RESID 15 (P): CA 62.261 62.261 62.657 -0.396 RESID 15 (P): CB 32.697 32.697 30.259 2.438 RESID 16 (I): HA 4.362 4.362 4.160 0.202 RESID 16 (I): CA 58.576 58.576 61.224 -2.647 RESID 16 (I): CB 38.242 38.242 39.359 -1.117 RESID 17 (A): N 130.287 130.287 129.106 1.181 RESID 17 (A): HA 4.348 4.348 4.040 0.308 RESID 17 (A): CA 52.651 52.651 52.921 -0.270 RESID 17 (A): CB 19.344 19.344 17.992 1.352 RESID 17 (A): H 8.396 8.396 8.197 0.199 RESID 18 (G): CA 45.218 45.218 45.205 0.013 RESID 20 (P): HA 4.401 4.401 4.205 0.196 RESID 20 (P): CA 63.392 63.392 63.532 -0.140 RESID 20 (P): CB 31.678 31.678 32.007 -0.329 RESID 23 (L): HA 5.038 5.038 4.865 0.173 RESID 23 (L): CA 52.966 52.966 53.274 -0.308 RESID 23 (L): CB 46.113 46.113 46.108 0.006 RESID 24 (E): N 127.720 127.720 119.242 8.478 RESID 24 (E): HA 5.605 5.605 5.229 0.376 RESID 24 (E): CA 53.438 53.438 54.527 -1.089 RESID 24 (E): CB 33.704 33.704 33.418 0.286 RESID 24 (E): H 8.973 8.973 8.482 0.491 RESID 25 (F): N 121.108 121.108 120.561 0.547 RESID 25 (F): HA 6.066 6.066 5.655 0.411 RESID 25 (F): CA 55.945 55.945 57.090 -1.145 RESID 25 (F): CB 44.006 44.006 42.748 1.258 RESID 25 (F): H 9.266 9.266 8.929 0.337 RESID 26 (F): N 120.125 120.125 119.440 0.685 RESID 26 (F): HA 4.781 4.781 5.013 -0.232 RESID 26 (F): CA 54.838 54.838 56.715 -1.877 RESID 26 (F): CB 43.604 43.604 40.724 2.880 RESID 26 (F): H 8.957 8.957 8.731 0.226 RESID 27 (S): N 109.643 109.643 114.573 -4.930 RESID 27 (S): HA 3.584 3.584 4.317 -0.733 RESID 27 (S): CA 54.556 54.556 55.776 -1.220 RESID 27 (S): CB 64.711 64.711 65.320 -0.609 RESID 27 (S): H 6.543 6.543 8.367 -1.824 RESID 28 (F): N 132.096 132.096 119.177 12.919 RESID 28 (F): HA 4.367 4.367 3.726 0.641 RESID 28 (F): CA 62.530 62.530 55.661 6.869 RESID 28 (F): CB 38.643 38.643 37.767 0.876 RESID 28 (F): H 11.199 11.199 8.662 2.537 RESID 29 (Y): N 115.582 115.582 118.057 -2.475 RESID 29 (Y): HA 4.369 4.369 4.468 -0.099 RESID 29 (Y): CA 59.845 59.845 58.209 1.636 RESID 29 (Y): CB 39.781 39.781 38.547 1.234 RESID 29 (Y): H 8.619 8.619 7.559 1.060 RESID 30 (C): N 121.025 121.025 119.380 1.645 RESID 30 (C): HA 5.006 5.006 4.809 0.197 RESID 30 (C): CA 52.459 52.459 56.060 -3.601 RESID 30 (C): CB 46.378 46.378 27.256 19.122 RESID 30 (C): H 7.284 7.284 8.053 -0.769 RESID 31 (P): HA 5.077 5.077 4.735 0.342 RESID 31 (P): CA 65.973 65.973 64.560 1.413 RESID 31 (P): CB 32.208 32.208 32.386 -0.178 RESID 32 (H): HA 4.604 4.604 4.450 0.154 RESID 32 (H): CA 58.447 58.447 60.593 -2.146 RESID 32 (H): CB 30.054 30.054 28.840 1.214 RESID 33 (C): N 117.365 117.365 117.000 0.365 RESID 33 (C): HA 4.539 4.539 4.447 0.092 RESID 33 (C): CA 63.192 63.192 60.534 2.658 RESID 33 (C): CB 33.843 33.843 25.838 8.005 RESID 33 (C): H 8.921 8.921 8.549 0.372 RESID 34 (Y): N 123.491 123.491 123.322 0.169 RESID 34 (Y): HA 2.762 2.762 4.371 -1.609 RESID 34 (Y): CA 60.433 60.433 62.794 -2.361 RESID 34 (Y): CB 37.485 37.485 38.286 -0.801 RESID 34 (Y): H 7.650 7.650 7.715 -0.065 RESID 35 (Q): N 118.639 118.639 117.100 1.539 RESID 35 (Q): HA 3.712 3.712 4.001 -0.289 RESID 35 (Q): CA 58.410 58.410 59.162 -0.752 RESID 35 (Q): CB 27.933 27.933 28.256 -0.323 RESID 35 (Q): H 7.641 7.641 8.187 -0.546 RESID 36 (F): N 121.254 121.254 116.893 4.361 RESID 36 (F): HA 4.030 4.030 4.267 -0.237 RESID 36 (F): CA 60.801 60.801 60.501 0.300 RESID 36 (F): CB 38.919 38.919 38.604 0.315 RESID 36 (F): H 8.721 8.721 8.454 0.267 RESID 37 (E): N 116.279 116.279 116.141 0.138 RESID 37 (E): HA 4.327 4.327 4.618 -0.291 RESID 37 (E): CA 57.784 57.784 56.297 1.487 RESID 37 (E): CB 30.856 30.856 31.154 -0.298 RESID 37 (E): H 7.705 7.705 7.819 -0.114 RESID 38 (E): N 112.285 112.285 116.918 -4.633 RESID 38 (E): HA 4.006 4.006 3.654 0.352 RESID 38 (E): CA 55.578 55.578 57.019 -1.441 RESID 38 (E): CB 29.783 29.783 31.654 -1.871 RESID 38 (E): H 7.870 7.870 8.038 -0.168 RESID 39 (V): N 117.365 117.365 118.515 -1.150 RESID 39 (V): HA 4.008 4.008 3.967 0.041 RESID 39 (V): CA 63.965 63.965 64.039 -0.074 RESID 39 (V): CB 32.360 32.360 33.011 -0.651 RESID 39 (V): H 6.850 6.850 7.643 -0.793 RESID 40 (L): N 116.098 116.098 117.348 -1.250 RESID 40 (L): HA 4.093 4.093 4.052 0.041 RESID 40 (L): CA 55.099 55.099 55.966 -0.867 RESID 40 (L): CB 43.113 43.113 42.221 0.892 RESID 40 (L): H 8.171 8.171 7.790 0.381 RESID 41 (H): N 111.930 111.930 114.174 -2.244 RESID 41 (H): HA 4.506 4.506 4.217 0.289 RESID 41 (H): CA 55.467 55.467 57.107 -1.640 RESID 41 (H): CB 25.603 25.603 27.000 -1.397 RESID 41 (H): H 6.459 6.459 7.537 -1.078 RESID 42 (V): N 120.465 120.465 120.090 0.375 RESID 42 (V): HA 3.028 3.028 3.393 -0.365 RESID 42 (V): CA 67.972 67.972 66.507 1.465 RESID 42 (V): CB 30.886 30.886 31.075 -0.189 RESID 42 (V): H 8.621 8.621 7.833 0.788 RESID 43 (S): N 113.968 113.968 114.730 -0.762 RESID 43 (S): HA 4.002 4.002 3.989 0.013 RESID 43 (S): CA 61.242 61.242 61.176 0.066 RESID 43 (S): CB 62.565 62.565 62.765 -0.200 RESID 43 (S): H 8.040 8.040 7.838 0.202 RESID 44 (D): N 121.731 121.731 122.320 -0.589 RESID 44 (D): HA 4.414 4.414 4.417 -0.003 RESID 44 (D): CA 57.232 57.232 56.112 1.120 RESID 44 (D): CB 41.032 41.032 40.962 0.070 RESID 44 (D): H 8.215 8.215 7.700 0.515 RESID 45 (N): N 118.906 118.906 118.304 0.602 RESID 45 (N): HA 4.272 4.272 4.406 -0.134 RESID 45 (N): CA 57.322 57.322 56.428 0.894 RESID 45 (N): CB 39.627 39.627 38.865 0.762 RESID 45 (N): H 7.860 7.860 8.119 -0.259 RESID 46 (V): N 119.934 119.934 119.225 0.709 RESID 46 (V): HA 3.465 3.465 3.696 -0.231 RESID 46 (V): CA 66.801 66.801 65.847 0.954 RESID 46 (V): CB 31.349 31.349 31.221 0.128 RESID 46 (V): H 8.583 8.583 8.560 0.023 RESID 47 (R): N 119.655 119.655 118.679 0.976 RESID 47 (R): HA 3.821 3.821 3.929 -0.108 RESID 47 (R): CA 59.802 59.802 59.256 0.546 RESID 47 (R): CB 30.338 30.338 29.899 0.439 RESID 47 (R): H 8.522 8.522 7.510 1.012 RESID 48 (Q): N 115.072 115.072 116.180 -1.108 RESID 48 (Q): HA 4.118 4.118 4.333 -0.215 RESID 48 (Q): CA 57.729 57.729 57.020 0.709 RESID 48 (Q): CB 29.010 29.010 29.136 -0.126 RESID 48 (Q): H 7.605 7.605 7.510 0.095 RESID 49 (K): N 116.858 116.858 117.307 -0.449 RESID 49 (K): HA 4.422 4.422 4.478 -0.056 RESID 49 (K): CA 54.805 54.805 55.456 -0.652 RESID 49 (K): CB 33.648 33.648 33.785 -0.137 RESID 49 (K): H 7.460 7.460 7.874 -0.414 RESID 50 (L): N 119.786 119.786 123.135 -3.349 RESID 50 (L): HA 4.399 4.399 4.351 0.048 RESID 50 (L): CA 52.928 52.928 54.068 -1.140 RESID 50 (L): CB 40.954 40.954 41.807 -0.853 RESID 50 (L): H 7.215 7.215 7.572 -0.357 RESID 51 (P): HA 4.476 4.476 4.613 -0.137 RESID 51 (P): CA 62.272 62.272 62.835 -0.563 RESID 51 (P): CB 31.454 31.454 32.286 -0.832 RESID 52 (E): N 126.400 126.400 119.088 7.312 RESID 52 (E): HA 4.100 4.100 3.887 0.213 RESID 52 (E): CA 58.115 58.115 57.044 1.071 RESID 52 (E): CB 29.336 29.336 27.633 1.703 RESID 52 (E): H 8.935 8.935 8.901 0.034 RESID 53 (G): N 113.671 113.671 106.475 7.196 RESID 53 (G): CA 44.846 44.846 45.630 -0.784 RESID 53 (G): H 8.948 8.948 8.309 0.639 RESID 54 (T): N 118.129 118.129 117.303 0.826 RESID 54 (T): HA 4.161 4.161 4.015 0.146 RESID 54 (T): CA 63.707 63.707 63.175 0.532 RESID 54 (T): CB 68.784 68.784 67.213 1.571 RESID 54 (T): H 7.696 7.696 8.270 -0.574 RESID 55 (K): N 129.892 129.892 125.748 4.144 RESID 55 (K): HA 4.375 4.375 4.214 0.161 RESID 55 (K): CA 55.835 55.835 56.546 -0.711 RESID 55 (K): CB 33.448 33.448 33.094 0.354 RESID 55 (K): H 8.757 8.757 8.153 0.604 RESID 56 (M): N 125.391 125.391 124.395 0.996 RESID 56 (M): HA 5.258 5.258 5.128 0.130 RESID 56 (M): CA 54.436 54.436 54.850 -0.414 RESID 56 (M): CB 34.394 34.394 33.238 1.156 RESID 56 (M): H 8.512 8.512 8.387 0.125 RESID 57 (T): N 124.711 124.711 115.194 9.517 RESID 57 (T): HA 4.390 4.390 4.567 -0.177 RESID 57 (T): CA 61.942 61.942 61.605 0.337 RESID 57 (T): CB 70.952 70.952 71.140 -0.188 RESID 57 (T): H 8.830 8.830 8.332 0.498 RESID 58 (K): N 126.113 126.113 124.802 1.311 RESID 58 (K): HA 5.282 5.282 5.267 0.015 RESID 58 (K): CA 54.501 54.501 55.962 -1.461 RESID 58 (K): CB 35.417 35.417 34.047 1.371 RESID 58 (K): H 8.739 8.739 8.837 -0.098 RESID 59 (Y): N 127.472 127.472 124.551 2.921 RESID 59 (Y): HA 5.626 5.626 4.925 0.701 RESID 59 (Y): CA 51.825 51.825 55.782 -3.957 RESID 59 (Y): CB 40.685 40.685 40.429 0.256 RESID 59 (Y): H 9.524 9.524 9.294 0.230 RESID 60 (H): N 123.656 123.656 116.910 6.746 RESID 60 (H): HA 4.384 4.384 5.369 -0.985 RESID 60 (H): CA 55.467 55.467 53.012 2.455 RESID 60 (H): CB 30.819 30.819 31.931 -1.112 RESID 60 (H): H 9.284 9.284 8.026 1.258 RESID 61 (V): N 112.397 112.397 114.791 -2.394 RESID 61 (V): HA 4.737 4.737 4.817 -0.080 RESID 61 (V): CA 58.079 58.079 59.605 -1.526 RESID 61 (V): CB 33.885 33.885 35.847 -1.962 RESID 61 (V): H 6.262 6.262 7.731 -1.469 RESID 62 (E): HA 4.041 4.041 4.383 -0.342 RESID 62 (E): CA 56.328 56.328 56.962 -0.633 RESID 62 (E): CB 29.752 29.752 28.696 1.056 RESID 63 (F): N 111.215 111.215 120.107 -8.892 RESID 63 (F): HA 4.571 4.571 4.510 0.061 RESID 63 (F): CA 57.709 57.709 58.445 -0.736 RESID 63 (F): CB 37.605 37.605 39.313 -1.708 RESID 63 (F): H 6.419 6.419 8.156 -1.737 RESID 64 (L): N 119.701 119.701 119.608 0.093 RESID 64 (L): HA 4.695 4.695 4.506 0.189 RESID 64 (L): CA 53.812 53.812 54.157 -0.345 RESID 64 (L): CB 44.338 44.338 45.064 -0.726 RESID 64 (L): H 6.396 6.396 7.464 -1.068 RESID 65 (G): N 108.957 108.957 108.649 0.308 RESID 65 (G): CA 43.178 43.178 44.122 -0.944 RESID 65 (G): H 8.084 8.084 8.118 -0.034 RESID 66 (P): HA 4.411 4.411 4.358 0.053 RESID 66 (P): CA 64.995 64.995 64.703 0.293 RESID 66 (P): CB 31.791 31.791 32.238 -0.447 RESID 67 (L): N 114.479 114.479 120.535 -6.056 RESID 67 (L): HA 5.467 5.467 4.830 0.637 RESID 67 (L): CA 52.893 52.893 54.292 -1.399 RESID 67 (L): CB 40.438 40.438 40.080 0.358 RESID 67 (L): H 7.484 7.484 8.131 -0.647 RESID 68 (G): N 108.957 108.957 110.005 -1.048 RESID 68 (G): CA 49.507 49.507 47.368 2.139 RESID 68 (G): H 7.659 7.659 8.232 -0.573 RESID 69 (K): N 124.459 124.459 120.996 3.463 RESID 69 (K): HA 4.046 4.046 4.032 0.014 RESID 69 (K): CA 61.036 61.036 58.735 2.301 RESID 69 (K): CB 31.592 31.592 32.044 -0.452 RESID 69 (K): H 9.149 9.149 8.368 0.781 RESID 70 (D): N 122.631 122.631 119.772 2.859 RESID 70 (D): HA 4.715 4.715 4.465 0.250 RESID 70 (D): CA 57.895 57.895 58.056 -0.161 RESID 70 (D): CB 42.157 42.157 40.351 1.806 RESID 70 (D): H 8.519 8.519 8.390 0.129 RESID 71 (L): N 119.276 119.276 120.337 -1.061 RESID 71 (L): HA 4.237 4.237 3.771 0.466 RESID 71 (L): CA 57.277 57.277 58.170 -0.894 RESID 71 (L): CB 43.077 43.077 41.401 1.675 RESID 71 (L): H 9.421 9.421 8.003 1.418 RESID 72 (T): N 119.204 119.204 114.610 4.594 RESID 72 (T): HA 4.033 4.033 3.084 0.949 RESID 72 (T): CA 67.403 67.403 65.804 1.599 RESID 72 (T): CB 68.170 68.170 67.609 0.561 RESID 72 (T): H 7.762 7.762 7.549 0.213 RESID 73 (Q): N 125.845 125.845 121.280 4.565 RESID 73 (Q): HA 3.663 3.663 3.591 0.072 RESID 73 (Q): CA 59.403 59.403 58.574 0.829 RESID 73 (Q): CB 25.559 25.559 28.162 -2.603 RESID 73 (Q): H 7.822 7.822 7.488 0.334 RESID 74 (A): N 123.013 123.013 121.953 1.060 RESID 74 (A): HA 4.133 4.133 4.177 -0.044 RESID 74 (A): CA 54.904 54.904 55.063 -0.159 RESID 74 (A): CB 19.150 19.150 18.235 0.915 RESID 74 (A): H 8.966 8.966 8.129 0.837 RESID 75 (W): N 120.717 120.717 119.586 1.131 RESID 75 (W): HA 4.899 4.899 4.361 0.538 RESID 75 (W): CA 59.072 59.072 59.993 -0.922 RESID 75 (W): CB 29.591 29.591 29.956 -0.365 RESID 75 (W): H 8.932 8.932 8.903 0.029 RESID 76 (A): N 119.394 119.394 121.272 -1.878 RESID 76 (A): HA 3.975 3.975 3.918 0.057 RESID 76 (A): CA 54.878 54.878 55.211 -0.333 RESID 76 (A): CB 20.165 20.165 17.967 2.198 RESID 76 (A): H 7.650 7.650 7.953 -0.303 RESID 77 (V): N 119.658 119.658 119.736 -0.078 RESID 77 (V): HA 3.224 3.224 3.574 -0.350 RESID 77 (V): CA 66.908 66.908 66.938 -0.030 RESID 77 (V): CB 30.117 30.117 31.357 -1.240 RESID 77 (V): H 8.074 8.074 7.578 0.496 RESID 78 (A): N 121.951 121.951 122.129 -0.178 RESID 78 (A): HA 4.024 4.024 4.204 -0.180 RESID 78 (A): CA 54.841 54.841 55.115 -0.274 RESID 78 (A): CB 17.499 17.499 18.049 -0.550 RESID 78 (A): H 8.421 8.421 7.503 0.918 RESID 79 (I): N 118.384 118.384 118.403 -0.019 RESID 79 (I): HA 3.616 3.616 3.497 0.119 RESID 79 (I): CA 63.984 63.984 64.581 -0.597 RESID 79 (I): CB 38.196 38.196 37.642 0.554 RESID 79 (I): H 8.122 8.122 8.286 -0.164 RESID 80 (A): N 124.708 124.708 122.062 2.646 RESID 80 (A): HA 3.978 3.978 4.077 -0.099 RESID 80 (A): CA 54.915 54.915 54.717 0.198 RESID 80 (A): CB 18.105 18.105 18.801 -0.696 RESID 80 (A): H 8.694 8.694 7.820 0.874 RESID 81 (L): N 114.303 114.303 118.010 -3.707 RESID 81 (L): HA 4.380 4.380 4.251 0.129 RESID 81 (L): CA 54.582 54.582 55.438 -0.855 RESID 81 (L): CB 43.212 43.212 42.711 0.501 RESID 81 (L): H 8.469 8.469 7.618 0.851 RESID 82 (G): N 112.196 112.196 107.741 4.455 RESID 82 (G): CA 46.958 46.958 45.521 1.437 RESID 82 (G): H 7.955 7.955 7.860 0.095 RESID 83 (V): N 109.426 109.426 112.159 -2.733 RESID 83 (V): HA 4.921 4.921 4.497 0.424 RESID 83 (V): CA 59.182 59.182 60.662 -1.480 RESID 83 (V): CB 31.441 31.441 32.716 -1.275 RESID 83 (V): H 8.267 8.267 7.910 0.357 RESID 84 (E): N 127.081 127.081 122.964 4.117 RESID 84 (E): HA 3.584 3.584 3.746 -0.162 RESID 84 (E): CA 61.356 61.356 60.576 0.780 RESID 84 (E): CB 28.970 28.970 28.106 0.864 RESID 84 (E): H 10.566 10.566 8.560 2.006 RESID 85 (D): N 117.467 117.467 118.503 -1.036 RESID 85 (D): HA 4.587 4.587 4.447 0.140 RESID 85 (D): CA 56.279 56.279 57.243 -0.965 RESID 85 (D): CB 39.732 39.732 40.047 -0.315 RESID 85 (D): H 8.946 8.946 8.800 0.146 RESID 86 (K): N 119.121 119.121 117.058 2.063 RESID 86 (K): HA 4.419 4.419 4.056 0.363 RESID 86 (K): CA 57.179 57.179 58.408 -1.229 RESID 86 (K): CB 33.426 33.426 32.794 0.632 RESID 86 (K): H 7.745 7.745 7.759 -0.014 RESID 87 (I): N 108.193 108.193 110.602 -2.409 RESID 87 (I): HA 4.238 4.238 4.476 -0.238 RESID 87 (I): CA 59.320 59.320 59.771 -0.451 RESID 87 (I): CB 40.000 40.000 37.341 2.659 RESID 87 (I): H 7.343 7.343 7.384 -0.041 RESID 88 (T): N 119.455 119.455 117.862 1.593 RESID 88 (T): HA 4.053 4.053 4.498 -0.445 RESID 88 (T): CA 69.780 69.780 65.446 4.334 RESID 88 (T): CB 68.491 68.491 70.083 -1.592 RESID 88 (T): H 7.746 7.746 7.806 -0.060 RESID 89 (A): N 123.122 123.122 124.237 -1.115 RESID 89 (A): HA 4.600 4.600 4.673 -0.073 RESID 89 (A): CA 57.291 57.291 56.699 0.592 RESID 89 (A): CB 15.197 15.197 16.412 -1.215 RESID 89 (A): H 9.125 9.125 7.861 1.264 RESID 90 (P): HA 4.416 4.416 4.349 0.067 RESID 90 (P): CA 65.221 65.221 65.393 -0.172 RESID 90 (P): CB 31.411 31.411 31.529 -0.118 RESID 91 (M): N 119.468 119.468 118.913 0.555 RESID 91 (M): HA 4.370 4.370 4.328 0.042 RESID 91 (M): CA 56.901 56.901 58.598 -1.697 RESID 91 (M): CB 30.059 30.059 32.517 -2.458 RESID 91 (M): H 8.176 8.176 7.533 0.643 RESID 92 (F): N 120.720 120.720 118.222 2.498 RESID 92 (F): HA 4.518 4.518 4.320 0.198 RESID 92 (F): CA 63.883 63.883 59.985 3.898 RESID 92 (F): CB 39.324 39.324 38.407 0.917 RESID 92 (F): H 8.650 8.650 9.036 -0.386 RESID 93 (E): N 117.705 117.705 118.868 -1.163 RESID 93 (E): HA 4.066 4.066 4.203 -0.137 RESID 93 (E): CA 59.403 59.403 58.778 0.625 RESID 93 (E): CB 29.642 29.642 29.613 0.029 RESID 93 (E): H 8.240 8.240 8.288 -0.048 RESID 94 (A): N 123.067 123.067 119.042 4.025 RESID 94 (A): HA 4.451 4.451 4.804 -0.353 RESID 94 (A): CA 53.995 53.995 52.419 1.576 RESID 94 (A): CB 19.003 19.003 19.857 -0.854 RESID 94 (A): H 8.431 8.431 7.815 0.616 RESID 95 (V): N 115.582 115.582 117.817 -2.235 RESID 95 (V): HA 3.722 3.722 3.842 -0.120 RESID 95 (V): CA 65.804 65.804 64.689 1.115 RESID 95 (V): CB 31.739 31.739 32.495 -0.756 RESID 95 (V): H 8.467 8.467 7.526 0.941 RESID 96 (Q): N 113.295 113.295 118.414 -5.119 RESID 96 (Q): HA 4.551 4.551 4.252 0.299 RESID 96 (Q): CA 58.226 58.226 57.329 0.897 RESID 96 (Q): CB 30.679 30.679 29.800 0.879 RESID 96 (Q): H 8.184 8.184 8.425 -0.241 RESID 97 (K): N 118.621 118.621 120.164 -1.543 RESID 97 (K): HA 4.687 4.687 4.099 0.588 RESID 97 (K): CA 57.159 57.159 58.785 -1.626 RESID 97 (K): CB 32.542 32.542 32.757 -0.215 RESID 97 (K): H 8.231 8.231 7.845 0.386 RESID 98 (T): N 110.486 110.486 109.295 1.191 RESID 98 (T): HA 4.285 4.285 4.224 0.061 RESID 98 (T): CA 62.420 62.420 62.506 -0.086 RESID 98 (T): CB 68.343 68.343 69.998 -1.655 RESID 98 (T): H 8.612 8.612 7.641 0.971 RESID 99 (Q): N 115.751 115.751 117.344 -1.593 RESID 99 (Q): HA 4.185 4.185 4.052 0.133 RESID 99 (Q): CA 56.986 56.986 56.878 0.108 RESID 99 (Q): CB 25.623 25.623 26.657 -1.034 RESID 99 (Q): H 6.979 6.979 8.276 -1.297 RESID 100 (T): N 108.660 108.660 114.493 -5.833 RESID 100 (T): HA 4.350 4.350 4.136 0.214 RESID 100 (T): CA 61.035 61.035 64.180 -3.145 RESID 100 (T): CB 68.306 68.306 69.469 -1.163 RESID 100 (T): H 8.362 8.362 7.880 0.482 RESID 101 (V): N 121.417 121.417 122.136 -0.719 RESID 101 (V): HA 4.193 4.193 3.795 0.398 RESID 101 (V): CA 61.967 61.967 64.480 -2.513 RESID 101 (V): CB 31.349 31.349 31.470 -0.121 RESID 101 (V): H 7.376 7.376 7.964 -0.588 RESID 102 (Q): N 127.472 127.472 125.862 1.610 RESID 102 (Q): HA 4.564 4.564 4.601 -0.037 RESID 102 (Q): CA 55.116 55.116 55.839 -0.723 RESID 102 (Q): CB 30.768 30.768 32.129 -1.361 RESID 102 (Q): H 9.583 9.583 8.549 1.034 RESID 103 (S): N 116.698 116.698 114.311 2.387 RESID 103 (S): HA 4.883 4.883 4.759 0.124 RESID 103 (S): CA 56.423 56.423 56.180 0.243 RESID 103 (S): CB 66.834 66.834 65.997 0.837 RESID 103 (S): H 8.539 8.539 8.561 -0.022 RESID 104 (V): N 120.375 120.375 122.098 -1.723 RESID 104 (V): HA 3.740 3.740 3.679 0.061 RESID 104 (V): CA 65.756 65.756 66.351 -0.595 RESID 104 (V): CB 30.929 30.929 30.849 0.080 RESID 104 (V): H 8.929 8.929 8.980 -0.051 RESID 105 (A): N 125.255 125.255 120.721 4.534 RESID 105 (A): HA 4.000 4.000 3.952 0.048 RESID 105 (A): CA 54.906 54.906 54.890 0.016 RESID 105 (A): CB 18.053 18.053 17.837 0.216 RESID 105 (A): H 8.099 8.099 8.486 -0.387 RESID 106 (D): N 118.317 118.317 118.262 0.055 RESID 106 (D): HA 4.375 4.375 4.514 -0.139 RESID 106 (D): CA 56.664 56.664 57.022 -0.358 RESID 106 (D): CB 42.767 42.767 41.135 1.632 RESID 106 (D): H 7.603 7.603 8.072 -0.469 RESID 107 (I): N 120.210 120.210 119.451 0.759 RESID 107 (I): HA 3.331 3.331 4.137 -0.806 RESID 107 (I): CA 65.609 65.609 64.352 1.257 RESID 107 (I): CB 37.890 37.890 38.279 -0.389 RESID 107 (I): H 7.342 7.342 7.561 -0.219 RESID 108 (R): N 119.234 119.234 119.283 -0.049 RESID 108 (R): HA 2.797 2.797 3.546 -0.749 RESID 108 (R): CA 58.656 58.656 58.217 0.439 RESID 108 (R): CB 29.842 29.842 28.181 1.661 RESID 108 (R): H 6.677 6.677 8.212 -1.535 RESID 109 (K): N 117.662 117.662 120.217 -2.555 RESID 109 (K): HA 3.846 3.846 4.014 -0.168 RESID 109 (K): CA 59.219 59.219 59.659 -0.440 RESID 109 (K): CB 31.974 31.974 32.136 -0.163 RESID 109 (K): H 7.164 7.164 7.502 -0.338 RESID 110 (V): N 118.257 118.257 119.425 -1.168 RESID 110 (V): HA 3.641 3.641 3.743 -0.102 RESID 110 (V): CA 66.062 66.062 65.718 0.344 RESID 110 (V): CB 31.224 31.224 31.401 -0.177 RESID 110 (V): H 7.269 7.269 7.645 -0.376 RESID 111 (F): N 118.699 118.699 119.525 -0.826 RESID 111 (F): HA 3.910 3.910 4.098 -0.188 RESID 111 (F): CA 61.480 61.480 62.613 -1.133 RESID 111 (F): CB 38.423 38.423 38.333 0.090 RESID 111 (F): H 7.411 7.411 7.892 -0.481 RESID 112 (V): N 121.527 121.527 119.468 2.059 RESID 112 (V): HA 4.611 4.611 3.944 0.667 RESID 112 (V): CA 64.719 64.719 66.076 -1.357 RESID 112 (V): CB 31.371 31.371 31.626 -0.255 RESID 112 (V): H 8.424 8.424 7.492 0.932 RESID 113 (D): N 124.032 124.032 121.109 2.923 RESID 113 (D): HA 4.447 4.447 4.428 0.019 RESID 113 (D): CA 56.678 56.678 56.938 -0.260 RESID 113 (D): CB 39.280 39.280 40.576 -1.296 RESID 113 (D): H 9.048 9.048 8.535 0.513 RESID 114 (A): N 121.399 121.399 119.381 2.018 RESID 114 (A): HA 4.467 4.467 4.212 0.255 RESID 114 (A): CA 51.878 51.878 52.370 -0.492 RESID 114 (A): CB 18.613 18.613 18.994 -0.380 RESID 114 (A): H 7.505 7.505 7.855 -0.350 RESID 115 (G): N 105.755 105.755 105.828 -0.073 RESID 115 (G): CA 45.103 45.103 44.527 0.576 RESID 115 (G): H 7.895 7.895 7.839 0.056 RESID 116 (V): N 124.542 124.542 119.740 4.802 RESID 116 (V): HA 4.020 4.020 4.245 -0.225 RESID 116 (V): CA 61.601 61.601 60.946 0.655 RESID 116 (V): CB 31.739 31.739 34.224 -2.485 RESID 116 (V): H 8.095 8.095 7.430 0.665 RESID 117 (K): N 128.363 128.363 127.752 0.611 RESID 117 (K): HA 4.183 4.183 4.264 -0.081 RESID 117 (K): CA 57.085 57.085 57.051 0.034 RESID 117 (K): CB 31.812 31.812 32.306 -0.494 RESID 117 (K): H 9.102 9.102 9.009 0.093 RESID 118 (G): N 116.049 116.049 114.477 1.572 RESID 118 (G): CA 47.668 47.668 47.177 0.491 RESID 118 (G): H 9.300 9.300 9.064 0.236 RESID 119 (E): N 118.512 118.512 118.651 -0.139 RESID 119 (E): HA 4.226 4.226 4.259 -0.033 RESID 119 (E): CA 59.523 59.523 58.761 0.762 RESID 119 (E): CB 28.813 28.813 28.876 -0.063 RESID 119 (E): H 9.501 9.501 8.633 0.868 RESID 120 (D): N 121.262 121.262 119.563 1.699 RESID 120 (D): HA 4.579 4.579 4.649 -0.070 RESID 120 (D): CA 56.559 56.559 55.653 0.906 RESID 120 (D): CB 39.632 39.632 42.202 -2.570 RESID 120 (D): H 7.088 7.088 7.650 -0.562 RESID 121 (Y): N 123.619 123.619 121.790 1.829 RESID 121 (Y): HA 3.722 3.722 4.069 -0.347 RESID 121 (Y): CA 62.151 62.151 62.102 0.049 RESID 121 (Y): CB 38.002 38.002 38.536 -0.534 RESID 121 (Y): H 7.986 7.986 8.391 -0.405 RESID 122 (D): N 119.702 119.702 118.214 1.488 RESID 122 (D): HA 4.254 4.254 4.632 -0.378 RESID 122 (D): CA 57.122 57.122 55.882 1.240 RESID 122 (D): CB 39.611 39.611 40.725 -1.114 RESID 122 (D): H 8.812 8.812 8.390 0.422 RESID 123 (A): N 121.138 121.138 122.484 -1.346 RESID 123 (A): HA 4.226 4.226 4.207 0.019 RESID 123 (A): CA 54.230 54.230 54.087 0.143 RESID 123 (A): CB 18.126 18.126 19.207 -1.081 RESID 123 (A): H 7.696 7.696 7.372 0.324 RESID 124 (A): N 120.299 120.299 122.859 -2.560 RESID 124 (A): HA 4.106 4.106 4.034 0.072 RESID 124 (A): CA 54.326 54.326 54.940 -0.614 RESID 124 (A): CB 18.565 18.565 18.119 0.446 RESID 124 (A): H 7.935 7.935 8.516 -0.581 RESID 125 (W): N 121.357 121.357 119.363 1.994 RESID 125 (W): HA 3.476 3.476 4.196 -0.720 RESID 125 (W): CA 61.463 61.463 60.429 1.034 RESID 125 (W): CB 28.377 28.377 29.336 -0.959 RESID 125 (W): H 8.948 8.948 8.456 0.492 RESID 126 (N): N 110.817 110.817 113.321 -2.504 RESID 126 (N): HA 4.843 4.843 4.787 0.056 RESID 126 (N): CA 52.522 52.522 52.742 -0.220 RESID 126 (N): CB 40.070 40.070 40.012 0.058 RESID 126 (N): H 7.024 7.024 7.830 -0.806 RESID 127 (S): N 116.650 116.650 115.756 0.894 RESID 127 (S): HA 4.472 4.472 4.723 -0.251 RESID 127 (S): CA 58.535 58.535 56.353 2.182 RESID 127 (S): CB 65.513 65.513 64.456 1.057 RESID 127 (S): H 7.831 7.831 7.873 -0.042 RESID 128 (F): HA 4.278 4.278 4.252 0.026 RESID 128 (F): CA 61.055 61.055 60.876 0.179 RESID 128 (F): CB 38.368 38.368 39.160 -0.792 RESID 129 (V): N 120.058 120.058 118.712 1.346 RESID 129 (V): HA 3.714 3.714 3.613 0.101 RESID 129 (V): CA 65.672 65.672 66.468 -0.796 RESID 129 (V): CB 31.778 31.778 31.476 0.302 RESID 129 (V): H 8.340 8.340 7.632 0.708 RESID 130 (V): N 122.552 122.552 119.043 3.509 RESID 130 (V): HA 3.511 3.511 3.526 -0.015 RESID 130 (V): CA 66.834 66.834 66.040 0.794 RESID 130 (V): CB 31.224 31.224 30.770 0.455 RESID 130 (V): H 7.163 7.163 7.469 -0.306 RESID 131 (K): N 122.079 122.079 119.616 2.463 RESID 131 (K): HA 3.756 3.756 3.664 0.092 RESID 131 (K): CA 59.734 59.734 59.763 -0.029 RESID 131 (K): CB 31.518 31.518 31.395 0.123 RESID 131 (K): H 7.852 7.852 7.503 0.349 RESID 132 (S): N 115.836 115.836 114.902 0.934 RESID 132 (S): HA 4.155 4.155 4.078 0.077 RESID 132 (S): CA 61.022 61.022 61.201 -0.179 RESID 132 (S): CB 62.309 62.309 63.096 -0.787 RESID 132 (S): H 8.258 8.258 7.946 0.312 RESID 133 (L): N 124.754 124.754 122.707 2.047 RESID 133 (L): HA 4.197 4.197 3.954 0.243 RESID 133 (L): CA 57.564 57.564 57.866 -0.302 RESID 133 (L): CB 44.161 44.161 42.041 2.120 RESID 133 (L): H 8.140 8.140 7.883 0.257 RESID 134 (V): N 123.461 123.461 119.428 4.033 RESID 134 (V): HA 3.281 3.281 3.933 -0.652 RESID 134 (V): CA 68.857 68.857 65.723 3.134 RESID 134 (V): CB 30.856 30.856 30.647 0.209 RESID 134 (V): H 8.718 8.718 8.656 0.062 RESID 135 (A): N 121.739 121.739 120.990 0.749 RESID 135 (A): HA 4.164 4.164 4.004 0.160 RESID 135 (A): CA 54.929 54.929 54.792 0.137 RESID 135 (A): CB 17.426 17.426 18.201 -0.775 RESID 135 (A): H 7.513 7.513 7.632 -0.119 RESID 136 (Q): N 119.033 119.033 116.976 2.057 RESID 136 (Q): HA 4.076 4.076 3.979 0.097 RESID 136 (Q): CA 59.109 59.109 58.841 0.268 RESID 136 (Q): CB 29.085 29.085 28.687 0.398 RESID 136 (Q): H 8.473 8.473 7.736 0.737 RESID 137 (Q): N 119.734 119.734 115.130 4.604 RESID 137 (Q): HA 3.512 3.512 4.342 -0.830 RESID 137 (Q): CA 59.882 59.882 57.305 2.577 RESID 137 (Q): CB 30.843 30.843 28.205 2.638 RESID 137 (Q): H 7.995 7.995 7.530 0.465 RESID 138 (E): N 121.309 121.309 122.868 -1.559 RESID 138 (E): HA 3.935 3.935 4.016 -0.081 RESID 138 (E): CA 58.977 58.977 59.744 -0.767 RESID 138 (E): CB 28.965 28.965 29.414 -0.449 RESID 138 (E): H 8.291 8.291 8.644 -0.353 RESID 139 (K): N 122.121 122.121 118.785 3.336 RESID 139 (K): HA 4.117 4.117 4.100 0.017 RESID 139 (K): CA 58.924 58.924 58.663 0.261 RESID 139 (K): CB 32.592 32.592 32.594 -0.002 RESID 139 (K): H 8.603 8.603 8.132 0.471 RESID 140 (A): N 120.286 120.286 116.792 3.494 RESID 140 (A): HA 4.410 4.410 4.793 -0.383 RESID 140 (A): CA 55.063 55.063 52.553 2.510 RESID 140 (A): CB 18.446 18.446 19.810 -1.364 RESID 140 (A): H 8.140 8.140 7.454 0.686 RESID 141 (A): N 116.994 116.994 119.480 -2.486 RESID 141 (A): HA 3.648 3.648 4.375 -0.727 RESID 141 (A): CA 54.515 54.515 52.802 1.713 RESID 141 (A): CB 18.001 18.001 20.302 -2.301 RESID 141 (A): H 7.251 7.251 8.200 -0.949 RESID 142 (A): N 121.272 121.272 120.266 1.006 RESID 142 (A): HA 4.184 4.184 4.419 -0.235 RESID 142 (A): CA 54.657 54.657 52.422 2.235 RESID 142 (A): CB 18.217 18.217 19.078 -0.861 RESID 142 (A): H 7.940 7.940 8.032 -0.092 RESID 143 (D): N 121.599 121.599 119.636 1.963 RESID 143 (D): HA 4.336 4.336 4.407 -0.071 RESID 143 (D): CA 56.975 56.975 56.944 0.031 RESID 143 (D): CB 40.035 40.035 41.419 -1.384 RESID 143 (D): H 9.272 9.272 8.098 1.174 RESID 144 (L): HA 4.111 4.111 4.500 -0.389 RESID 144 (L): CA 54.547 54.547 56.075 -1.528 RESID 144 (L): CB 41.055 41.055 41.639 -0.584 RESID 145 (Q): N 116.940 116.940 119.915 -2.975 RESID 145 (Q): HA 3.752 3.752 4.022 -0.270 RESID 145 (Q): CA 55.823 55.823 58.340 -2.517 RESID 145 (Q): CB 26.132 26.132 28.389 -2.257 RESID 145 (Q): H 7.750 7.750 8.458 -0.708 RESID 146 (L): N 119.399 119.399 117.317 2.082 RESID 146 (L): HA 3.886 3.886 4.392 -0.506 RESID 146 (L): CA 56.313 56.313 54.678 1.635 RESID 146 (L): CB 43.142 43.142 43.354 -0.212 RESID 146 (L): H 7.516 7.516 7.532 -0.016 RESID 147 (Q): N 123.118 123.118 115.650 7.468 RESID 147 (Q): HA 4.147 4.147 3.563 0.584 RESID 147 (Q): CA 54.867 54.867 56.467 -1.599 RESID 147 (Q): CB 30.525 30.525 27.302 3.223 RESID 147 (Q): H 8.895 8.895 8.288 0.607 RESID 148 (G): N 106.555 106.555 104.634 1.921 RESID 148 (G): CA 45.104 45.104 44.558 0.546 RESID 148 (G): H 7.275 7.275 7.466 -0.191 RESID 149 (V): N 110.030 110.030 115.956 -5.926 RESID 149 (V): HA 4.471 4.471 4.544 -0.073 RESID 149 (V): CA 57.637 57.637 58.618 -0.981 RESID 149 (V): CB 34.682 34.682 32.835 1.847 RESID 149 (V): H 8.267 8.267 8.127 0.140 RESID 150 (P): HA 4.810 4.810 4.934 -0.124 RESID 150 (P): CA 62.144 62.144 62.819 -0.675 RESID 150 (P): CB 34.926 34.926 32.573 2.353 RESID 151 (A): N 123.567 123.567 120.969 2.598 RESID 151 (A): HA 4.885 4.885 4.701 0.184 RESID 151 (A): CA 51.625 51.625 51.649 -0.024 RESID 151 (A): CB 24.847 24.847 22.649 2.198 RESID 151 (A): H 8.249 8.249 8.464 -0.215 RESID 152 (M): N 121.866 121.866 120.958 0.908 RESID 152 (M): HA 5.724 5.724 5.080 0.644 RESID 152 (M): CA 55.487 55.487 55.814 -0.327 RESID 152 (M): CB 36.830 36.830 36.459 0.371 RESID 152 (M): H 8.610 8.610 8.386 0.224 RESID 153 (Y): N 124.782 124.782 124.733 0.049 RESID 153 (Y): HA 5.754 5.754 5.230 0.524 RESID 153 (Y): CA 56.208 56.208 57.190 -0.982 RESID 153 (Y): CB 42.990 42.990 39.405 3.585 RESID 153 (Y): H 9.685 9.685 9.376 0.309 RESID 154 (V): N 121.914 121.914 126.037 -4.123 RESID 154 (V): CB 34.660 34.660 32.272 2.388 RESID 154 (V): H 9.441 9.441 8.039 1.402 RESID 155 (N): HA 4.739 4.739 4.770 -0.031 RESID 155 (N): CA 54.473 54.473 52.529 1.944 RESID 155 (N): CB 37.154 37.154 39.416 -2.262 RESID 156 (G): N 106.059 106.059 107.364 -1.305 RESID 156 (G): CA 46.186 46.186 46.243 -0.057 RESID 156 (G): H 9.354 9.354 8.637 0.717 RESID 157 (K): N 114.357 114.357 114.076 0.281 RESID 157 (K): HA 4.552 4.552 4.439 0.113 RESID 157 (K): CA 56.755 56.755 55.968 0.787 RESID 157 (K): CB 36.788 36.788 33.895 2.893 RESID 157 (K): H 7.877 7.877 7.876 0.001 RESID 158 (Y): N 117.900 117.900 118.729 -0.829 RESID 158 (Y): HA 5.864 5.864 5.594 0.270 RESID 158 (Y): CA 54.856 54.856 55.280 -0.424 RESID 158 (Y): CB 42.879 42.879 39.671 3.208 RESID 158 (Y): H 7.876 7.876 7.671 0.205 RESID 159 (Q): N 125.094 125.094 122.532 2.562 RESID 159 (Q): HA 4.753 4.753 5.095 -0.342 RESID 159 (Q): CA 53.406 53.406 54.123 -0.717 RESID 159 (Q): CB 31.849 31.849 31.034 0.815 RESID 159 (Q): H 9.701 9.701 9.160 0.541 RESID 160 (L): N 131.941 131.941 124.950 6.991 RESID 160 (L): HA 4.011 4.011 4.333 -0.322 RESID 160 (L): CA 53.995 53.995 55.180 -1.185 RESID 160 (L): CB 40.075 40.075 41.383 -1.308 RESID 160 (L): H 8.551 8.551 7.844 0.707 RESID 161 (N): N 118.639 118.639 122.549 -3.910 RESID 161 (N): HA 5.496 5.496 5.114 0.382 RESID 161 (N): CA 49.769 49.769 50.255 -0.486 RESID 161 (N): CB 38.911 38.911 39.213 -0.302 RESID 161 (N): H 8.285 8.285 8.520 -0.235 RESID 162 (P): HA 4.789 4.789 4.746 0.043 RESID 162 (P): CA 64.774 64.774 64.872 -0.098 RESID 162 (P): CB 32.178 32.178 32.644 -0.466 RESID 163 (Q): N 116.006 116.006 118.160 -2.154 RESID 163 (Q): HA 4.226 4.226 4.207 0.019 RESID 163 (Q): CA 57.966 57.966 57.886 0.080 RESID 163 (Q): CB 27.976 27.976 28.255 -0.279 RESID 163 (Q): H 8.086 8.086 8.280 -0.194 RESID 164 (G): N 107.393 107.393 105.368 2.025 RESID 164 (G): CA 44.603 44.603 44.526 0.077 RESID 164 (G): H 8.030 8.030 7.848 0.182 RESID 165 (M): N 119.802 119.802 118.822 0.980 RESID 165 (M): HA 4.636 4.636 4.616 0.020 RESID 165 (M): CA 54.567 54.567 55.405 -0.838 RESID 165 (M): CB 34.464 34.464 34.547 -0.083 RESID 165 (M): H 7.451 7.451 7.785 -0.334 RESID 166 (D): N 121.681 121.681 121.067 0.614 RESID 166 (D): HA 4.633 4.633 4.766 -0.133 RESID 166 (D): CA 54.181 54.181 54.558 -0.377 RESID 166 (D): CB 40.653 40.653 39.658 0.994 RESID 166 (D): H 8.694 8.694 9.007 -0.313 RESID 167 (T): N 112.609 112.609 111.975 0.634 RESID 167 (T): HA 4.224 4.224 4.248 -0.024 RESID 167 (T): CA 60.340 60.340 63.515 -3.175 RESID 167 (T): CB 68.416 68.416 68.647 -0.231 RESID 167 (T): H 7.860 7.860 8.134 -0.274 RESID 168 (S): N 118.936 118.936 116.206 2.730 RESID 168 (S): HA 4.158 4.158 4.489 -0.331 RESID 168 (S): CA 60.874 60.874 59.481 1.393 RESID 168 (S): CB 63.123 63.123 63.383 -0.259 RESID 168 (S): H 8.739 8.739 8.157 0.582 RESID 169 (N): N 117.875 117.875 117.990 -0.115 RESID 169 (N): HA 4.773 4.773 4.981 -0.208 RESID 169 (N): CA 52.348 52.348 53.218 -0.870 RESID 169 (N): CB 40.692 40.692 40.946 -0.253 RESID 169 (N): H 7.341 7.341 7.768 -0.427 RESID 170 (M): N 123.431 123.431 116.543 6.888 RESID 170 (M): HA 4.600 4.600 3.972 0.628 RESID 170 (M): CA 57.233 57.233 58.566 -1.333 RESID 170 (M): CB 32.751 32.751 30.194 2.557 RESID 170 (M): H 9.186 9.186 8.298 0.888 RESID 171 (D): N 120.825 120.825 120.480 0.345 RESID 171 (D): HA 4.493 4.493 4.439 0.054 RESID 171 (D): CA 57.506 57.506 58.086 -0.580 RESID 171 (D): CB 39.788 39.788 40.976 -1.188 RESID 171 (D): H 8.232 8.232 8.242 -0.010 RESID 172 (V): N 122.666 122.666 119.247 3.419 RESID 172 (V): HA 3.778 3.778 3.742 0.036 RESID 172 (V): CA 65.539 65.539 65.901 -0.362 RESID 172 (V): CB 31.855 31.855 31.604 0.251 RESID 172 (V): H 7.872 7.872 7.726 0.146 RESID 173 (F): N 121.872 121.872 121.551 0.321 RESID 173 (F): HA 4.380 4.380 4.108 0.272 RESID 173 (F): CA 61.464 61.464 61.752 -0.288 RESID 173 (F): CB 39.274 39.274 38.782 0.492 RESID 173 (F): H 8.250 8.250 7.949 0.301 RESID 174 (V): N 117.535 117.535 119.294 -1.759 RESID 174 (V): HA 3.043 3.043 3.196 -0.153 RESID 174 (V): CA 66.903 66.903 66.429 0.474 RESID 174 (V): CB 31.371 31.371 30.997 0.374 RESID 174 (V): H 8.138 8.138 7.813 0.325 RESID 175 (A): N 121.129 121.129 121.615 -0.486 RESID 175 (A): HA 4.126 4.126 3.988 0.138 RESID 175 (A): CA 54.768 54.768 54.916 -0.148 RESID 175 (A): CB 18.015 18.015 18.486 -0.471 RESID 175 (A): H 7.396 7.396 8.289 -0.893 RESID 176 (Q): N 120.043 120.043 116.902 3.141 RESID 176 (Q): HA 4.079 4.079 4.168 -0.089 RESID 176 (Q): CA 58.962 58.962 57.817 1.145 RESID 176 (Q): CB 28.049 28.049 29.203 -1.154 RESID 176 (Q): H 8.721 8.721 7.620 1.101 RESID 177 (Y): N 127.981 127.981 123.355 4.626 RESID 177 (Y): HA 3.591 3.591 3.959 -0.368 RESID 177 (Y): CA 61.562 61.562 61.453 0.109 RESID 177 (Y): CB 37.978 37.978 38.023 -0.045 RESID 177 (Y): H 9.002 9.002 8.182 0.820 RESID 178 (A): N 119.796 119.796 119.247 0.549 RESID 178 (A): HA 4.030 4.030 3.969 0.061 RESID 178 (A): CA 55.405 55.405 55.284 0.121 RESID 178 (A): CB 17.969 17.969 17.846 0.123 RESID 178 (A): H 8.392 8.392 8.245 0.147 RESID 179 (D): N 117.823 117.823 118.170 -0.347 RESID 179 (D): HA 4.419 4.419 4.273 0.146 RESID 179 (D): CA 57.296 57.296 57.693 -0.397 RESID 179 (D): CB 41.803 41.803 40.620 1.183 RESID 179 (D): H 8.379 8.379 8.084 0.295 RESID 180 (T): N 117.846 117.846 114.939 2.907 RESID 180 (T): HA 4.179 4.179 3.959 0.220 RESID 180 (T): CA 67.378 67.378 65.764 1.614 RESID 180 (T): CB 67.733 67.733 68.658 -0.925 RESID 180 (T): H 8.255 8.255 7.690 0.565 RESID 181 (V): N 120.101 120.101 121.179 -1.078 RESID 181 (V): HA 3.181 3.181 3.519 -0.338 RESID 181 (V): CA 67.780 67.780 66.610 1.170 RESID 181 (V): CB 30.931 30.931 31.409 -0.478 RESID 181 (V): H 7.772 7.772 7.739 0.033 RESID 182 (K): N 119.144 119.144 117.925 1.219 RESID 182 (K): HA 3.630 3.630 3.932 -0.302 RESID 182 (K): CA 60.361 60.361 59.095 1.266 RESID 182 (K): CB 32.280 32.280 31.831 0.449 RESID 182 (K): H 7.758 7.758 7.941 -0.183 RESID 183 (Q): N 116.269 116.269 118.223 -1.954 RESID 183 (Q): HA 3.985 3.985 4.073 -0.088 RESID 183 (Q): CA 59.283 59.283 58.448 0.835 RESID 183 (Q): CB 29.323 29.323 28.853 0.470 RESID 183 (Q): H 8.114 8.114 7.792 0.322 RESID 184 (L): N 119.688 119.688 119.911 -0.223 RESID 184 (L): HA 3.635 3.635 3.861 -0.226 RESID 184 (L): CA 57.041 57.041 57.247 -0.206 RESID 184 (L): CB 42.060 42.060 41.662 0.398 RESID 184 (L): H 8.000 8.000 7.750 0.250 RESID 185 (V): N 121.017 121.017 115.575 5.442 RESID 185 (V): HA 3.512 3.512 3.842 -0.330 RESID 185 (V): CA 65.742 65.742 64.934 0.808 RESID 185 (V): CB 31.564 31.564 31.559 0.005 RESID 185 (V): H 8.494 8.494 7.772 0.722 RESID 186 (E): N 117.535 117.535 115.571 1.964 RESID 186 (E): HA 4.120 4.120 4.300 -0.180 RESID 186 (E): CA 57.159 57.159 56.825 0.334 RESID 186 (E): CB 29.789 29.789 29.984 -0.195 RESID 186 (E): H 7.541 7.541 7.521 0.020 RESID 187 (K): N 121.929 121.929 121.167 0.762 RESID 187 (K): HA 4.126 4.126 4.332 -0.206 RESID 187 (K): CA 57.748 57.748 55.335 2.413 RESID 187 (K): CB 32.718 32.718 31.348 1.370 RESID 187 (K): H 7.358 7.358 7.285 0.073 N HA C CA CB H RESID 1 (A): 4.158 0.314 ----- -1.641 1.146 -0.346 RESID 2 (Q): 4.501 -0.099 ----- 0.123 -1.944 0.066 RESID 3 (I): 0.366 -0.594 ----- 1.667 -1.236 0.244 RESID 4 (T): 4.000 -0.069 ----- -0.208 -0.711 0.479 RESID 5 (D): 3.904 0.001 ----- 0.069 -0.276 0.150 RESID 6 (G): 3.760 ----- ----- -1.038 ----- 0.248 RESID 7 (K): 1.528 0.229 ----- -0.723 -1.751 0.692 RESID 8 (Q): 1.494 -0.417 ----- 2.396 -4.114 1.053 RESID 9 (Y): -2.429 -0.402 ----- -0.888 -0.332 0.285 RESID 10 (I): 1.323 -0.250 ----- -0.164 0.763 0.218 RESID 11 (T): 5.938 -0.444 ----- 1.308 -1.325 0.477 RESID 12 (L): 7.083 -0.479 ----- 1.320 -2.614 0.451 RESID 13 (D): 1.504 -0.132 ----- -0.331 -0.645 0.094 RESID 14 (K): -0.650 0.088 ----- -1.610 -0.430 -0.497 RESID 15 (P): ----- 0.109 ----- -0.396 2.438 ----- RESID 16 (I): ----- 0.202 ----- -2.647 -1.117 ----- RESID 17 (A): 1.181 0.308 ----- -0.270 1.352 0.199 RESID 18 (G): ----- ----- ----- 0.013 ----- ----- RESID 20 (P): ----- 0.196 ----- -0.140 -0.329 ----- RESID 23 (L): ----- 0.173 ----- -0.308 0.006 ----- RESID 24 (E): 8.478 0.376 ----- -1.089 0.286 0.491 RESID 25 (F): 0.547 0.411 ----- -1.145 1.258 0.337 RESID 26 (F): 0.685 -0.232 ----- -1.877 2.880 0.226 RESID 27 (S): -4.930 -0.733 ----- -1.220 -0.609 -1.824 RESID 28 (F): 12.919 0.641 ----- 6.869 0.876 2.537 RESID 29 (Y): -2.475 -0.099 ----- 1.636 1.234 1.060 RESID 30 (C): 1.645 0.197 ----- -3.601 19.122 -0.769 RESID 31 (P): ----- 0.342 ----- 1.413 -0.178 ----- RESID 32 (H): ----- 0.154 ----- -2.146 1.214 ----- RESID 33 (C): 0.365 0.092 ----- 2.658 8.005 0.372 RESID 34 (Y): 0.169 -1.609 ----- -2.361 -0.801 -0.065 RESID 35 (Q): 1.539 -0.289 ----- -0.752 -0.323 -0.546 RESID 36 (F): 4.361 -0.237 ----- 0.300 0.315 0.267 RESID 37 (E): 0.138 -0.291 ----- 1.487 -0.298 -0.114 RESID 38 (E): -4.633 0.352 ----- -1.441 -1.871 -0.168 RESID 39 (V): -1.150 0.041 ----- -0.074 -0.651 -0.793 RESID 40 (L): -1.250 0.041 ----- -0.867 0.892 0.381 RESID 41 (H): -2.244 0.289 ----- -1.640 -1.397 -1.078 RESID 42 (V): 0.375 -0.365 ----- 1.465 -0.189 0.788 RESID 43 (S): -0.762 0.013 ----- 0.066 -0.200 0.202 RESID 44 (D): -0.589 -0.003 ----- 1.120 0.070 0.515 RESID 45 (N): 0.602 -0.134 ----- 0.894 0.762 -0.259 RESID 46 (V): 0.709 -0.231 ----- 0.954 0.128 0.023 RESID 47 (R): 0.976 -0.108 ----- 0.546 0.439 1.012 RESID 48 (Q): -1.108 -0.215 ----- 0.709 -0.126 0.095 RESID 49 (K): -0.449 -0.056 ----- -0.652 -0.137 -0.414 RESID 50 (L): -3.349 0.048 ----- -1.140 -0.853 -0.357 RESID 51 (P): ----- -0.137 ----- -0.563 -0.832 ----- RESID 52 (E): 7.312 0.213 ----- 1.071 1.703 0.034 RESID 53 (G): 7.196 ----- ----- -0.784 ----- 0.639 RESID 54 (T): 0.826 0.146 ----- 0.532 1.571 -0.574 RESID 55 (K): 4.144 0.161 ----- -0.711 0.354 0.604 RESID 56 (M): 0.996 0.130 ----- -0.414 1.156 0.125 RESID 57 (T): 9.517 -0.177 ----- 0.337 -0.188 0.498 RESID 58 (K): 1.311 0.015 ----- -1.461 1.371 -0.098 RESID 59 (Y): 2.921 0.701 ----- -3.957 0.256 0.230 RESID 60 (H): 6.746 -0.985 ----- 2.455 -1.112 1.258 RESID 61 (V): -2.394 -0.080 ----- -1.526 -1.962 -1.469 RESID 62 (E): ----- -0.342 ----- -0.633 1.056 ----- RESID 63 (F): -8.892 0.061 ----- -0.736 -1.708 -1.737 RESID 64 (L): 0.093 0.189 ----- -0.345 -0.726 -1.068 RESID 65 (G): 0.308 ----- ----- -0.944 ----- -0.034 RESID 66 (P): ----- 0.053 ----- 0.293 -0.447 ----- RESID 67 (L): -6.056 0.637 ----- -1.399 0.358 -0.647 RESID 68 (G): -1.048 ----- ----- 2.139 ----- -0.573 RESID 69 (K): 3.463 0.014 ----- 2.301 -0.452 0.781 RESID 70 (D): 2.859 0.250 ----- -0.161 1.806 0.129 RESID 71 (L): -1.061 0.466 ----- -0.894 1.675 1.418 RESID 72 (T): 4.594 0.949 ----- 1.599 0.561 0.213 RESID 73 (Q): 4.565 0.072 ----- 0.829 -2.603 0.334 RESID 74 (A): 1.060 -0.044 ----- -0.159 0.915 0.837 RESID 75 (W): 1.131 0.538 ----- -0.922 -0.365 0.029 RESID 76 (A): -1.878 0.057 ----- -0.333 2.198 -0.303 RESID 77 (V): -0.078 -0.350 ----- -0.030 -1.240 0.496 RESID 78 (A): -0.178 -0.180 ----- -0.274 -0.550 0.918 RESID 79 (I): -0.019 0.119 ----- -0.597 0.554 -0.164 RESID 80 (A): 2.646 -0.099 ----- 0.198 -0.696 0.874 RESID 81 (L): -3.707 0.129 ----- -0.855 0.501 0.851 RESID 82 (G): 4.455 ----- ----- 1.437 ----- 0.095 RESID 83 (V): -2.733 0.424 ----- -1.480 -1.275 0.357 RESID 84 (E): 4.117 -0.162 ----- 0.780 0.864 2.006 RESID 85 (D): -1.036 0.140 ----- -0.965 -0.315 0.146 RESID 86 (K): 2.063 0.363 ----- -1.229 0.632 -0.014 RESID 87 (I): -2.409 -0.238 ----- -0.451 2.659 -0.041 RESID 88 (T): 1.593 -0.445 ----- 4.334 -1.592 -0.060 RESID 89 (A): -1.115 -0.073 ----- 0.592 -1.215 1.264 RESID 90 (P): ----- 0.067 ----- -0.172 -0.118 ----- RESID 91 (M): 0.555 0.042 ----- -1.697 -2.458 0.643 RESID 92 (F): 2.498 0.198 ----- 3.898 0.917 -0.386 RESID 93 (E): -1.163 -0.137 ----- 0.625 0.029 -0.048 RESID 94 (A): 4.025 -0.353 ----- 1.576 -0.854 0.616 RESID 95 (V): -2.235 -0.120 ----- 1.115 -0.756 0.941 RESID 96 (Q): -5.119 0.299 ----- 0.897 0.879 -0.241 RESID 97 (K): -1.543 0.588 ----- -1.626 -0.215 0.386 RESID 98 (T): 1.191 0.061 ----- -0.086 -1.655 0.971 RESID 99 (Q): -1.593 0.133 ----- 0.108 -1.034 -1.297 RESID 100 (T): -5.833 0.214 ----- -3.145 -1.163 0.482 RESID 101 (V): -0.719 0.398 ----- -2.513 -0.121 -0.588 RESID 102 (Q): 1.610 -0.037 ----- -0.723 -1.361 1.034 RESID 103 (S): 2.387 0.124 ----- 0.243 0.837 -0.022 RESID 104 (V): -1.723 0.061 ----- -0.595 0.080 -0.051 RESID 105 (A): 4.534 0.048 ----- 0.016 0.216 -0.387 RESID 106 (D): 0.055 -0.139 ----- -0.358 1.632 -0.469 RESID 107 (I): 0.759 -0.806 ----- 1.257 -0.389 -0.219 RESID 108 (R): -0.049 -0.749 ----- 0.439 1.661 -1.535 RESID 109 (K): -2.555 -0.168 ----- -0.440 -0.163 -0.338 RESID 110 (V): -1.168 -0.102 ----- 0.344 -0.177 -0.376 RESID 111 (F): -0.826 -0.188 ----- -1.133 0.090 -0.481 RESID 112 (V): 2.059 0.667 ----- -1.357 -0.255 0.932 RESID 113 (D): 2.923 0.019 ----- -0.260 -1.296 0.513 RESID 114 (A): 2.018 0.255 ----- -0.492 -0.380 -0.350 RESID 115 (G): -0.073 ----- ----- 0.576 ----- 0.056 RESID 116 (V): 4.802 -0.225 ----- 0.655 -2.485 0.665 RESID 117 (K): 0.611 -0.081 ----- 0.034 -0.494 0.093 RESID 118 (G): 1.572 ----- ----- 0.491 ----- 0.236 RESID 119 (E): -0.139 -0.033 ----- 0.762 -0.063 0.868 RESID 120 (D): 1.699 -0.070 ----- 0.906 -2.570 -0.562 RESID 121 (Y): 1.829 -0.347 ----- 0.049 -0.534 -0.405 RESID 122 (D): 1.488 -0.378 ----- 1.240 -1.114 0.422 RESID 123 (A): -1.346 0.019 ----- 0.143 -1.081 0.324 RESID 124 (A): -2.560 0.072 ----- -0.614 0.446 -0.581 RESID 125 (W): 1.994 -0.720 ----- 1.034 -0.959 0.492 RESID 126 (N): -2.504 0.056 ----- -0.220 0.058 -0.806 RESID 127 (S): 0.894 -0.251 ----- 2.182 1.057 -0.042 RESID 128 (F): ----- 0.026 ----- 0.179 -0.792 ----- RESID 129 (V): 1.346 0.101 ----- -0.796 0.302 0.708 RESID 130 (V): 3.509 -0.015 ----- 0.794 0.455 -0.306 RESID 131 (K): 2.463 0.092 ----- -0.029 0.123 0.349 RESID 132 (S): 0.934 0.077 ----- -0.179 -0.787 0.312 RESID 133 (L): 2.047 0.243 ----- -0.302 2.120 0.257 RESID 134 (V): 4.033 -0.652 ----- 3.134 0.209 0.062 RESID 135 (A): 0.749 0.160 ----- 0.137 -0.775 -0.119 RESID 136 (Q): 2.057 0.097 ----- 0.268 0.398 0.737 RESID 137 (Q): 4.604 -0.830 ----- 2.577 2.638 0.465 RESID 138 (E): -1.559 -0.081 ----- -0.767 -0.449 -0.353 RESID 139 (K): 3.336 0.017 ----- 0.261 -0.002 0.471 RESID 140 (A): 3.494 -0.383 ----- 2.510 -1.364 0.686 RESID 141 (A): -2.486 -0.727 ----- 1.713 -2.301 -0.949 RESID 142 (A): 1.006 -0.235 ----- 2.235 -0.861 -0.092 RESID 143 (D): 1.963 -0.071 ----- 0.031 -1.384 1.174 RESID 144 (L): ----- -0.389 ----- -1.528 -0.584 ----- RESID 145 (Q): -2.975 -0.270 ----- -2.517 -2.257 -0.708 RESID 146 (L): 2.082 -0.506 ----- 1.635 -0.212 -0.016 RESID 147 (Q): 7.468 0.584 ----- -1.599 3.223 0.607 RESID 148 (G): 1.921 ----- ----- 0.546 ----- -0.191 RESID 149 (V): -5.926 -0.073 ----- -0.981 1.847 0.140 RESID 150 (P): ----- -0.124 ----- -0.675 2.353 ----- RESID 151 (A): 2.598 0.184 ----- -0.024 2.198 -0.215 RESID 152 (M): 0.908 0.644 ----- -0.327 0.371 0.224 RESID 153 (Y): 0.049 0.524 ----- -0.982 3.585 0.309 RESID 154 (V): -4.123 ----- ----- ----- 2.388 1.402 RESID 155 (N): ----- -0.031 ----- 1.944 -2.262 ----- RESID 156 (G): -1.305 ----- ----- -0.057 ----- 0.717 RESID 157 (K): 0.281 0.113 ----- 0.787 2.893 0.001 RESID 158 (Y): -0.829 0.270 ----- -0.424 3.208 0.205 RESID 159 (Q): 2.562 -0.342 ----- -0.717 0.815 0.541 RESID 160 (L): 6.991 -0.322 ----- -1.185 -1.308 0.707 RESID 161 (N): -3.910 0.382 ----- -0.486 -0.302 -0.235 RESID 162 (P): ----- 0.043 ----- -0.098 -0.466 ----- RESID 163 (Q): -2.154 0.019 ----- 0.080 -0.279 -0.194 RESID 164 (G): 2.025 ----- ----- 0.077 ----- 0.182 RESID 165 (M): 0.980 0.020 ----- -0.838 -0.083 -0.334 RESID 166 (D): 0.614 -0.133 ----- -0.377 0.994 -0.313 RESID 167 (T): 0.634 -0.024 ----- -3.175 -0.231 -0.274 RESID 168 (S): 2.730 -0.331 ----- 1.393 -0.259 0.582 RESID 169 (N): -0.115 -0.208 ----- -0.870 -0.253 -0.427 RESID 170 (M): 6.888 0.628 ----- -1.333 2.557 0.888 RESID 171 (D): 0.345 0.054 ----- -0.580 -1.188 -0.010 RESID 172 (V): 3.419 0.036 ----- -0.362 0.251 0.146 RESID 173 (F): 0.321 0.272 ----- -0.288 0.492 0.301 RESID 174 (V): -1.759 -0.153 ----- 0.474 0.374 0.325 RESID 175 (A): -0.486 0.138 ----- -0.148 -0.471 -0.893 RESID 176 (Q): 3.141 -0.089 ----- 1.145 -1.154 1.101 RESID 177 (Y): 4.626 -0.368 ----- 0.109 -0.045 0.820 RESID 178 (A): 0.549 0.061 ----- 0.121 0.123 0.147 RESID 179 (D): -0.347 0.146 ----- -0.397 1.183 0.295 RESID 180 (T): 2.907 0.220 ----- 1.614 -0.925 0.565 RESID 181 (V): -1.078 -0.338 ----- 1.170 -0.478 0.033 RESID 182 (K): 1.219 -0.302 ----- 1.266 0.449 -0.183 RESID 183 (Q): -1.954 -0.088 ----- 0.835 0.470 0.322 RESID 184 (L): -0.223 -0.226 ----- -0.206 0.398 0.250 RESID 185 (V): 5.442 -0.330 ----- 0.808 0.005 0.722 RESID 186 (E): 1.964 -0.180 ----- 0.334 -0.195 0.020 RESID 187 (K): 0.762 -0.206 ----- 2.413 1.370 0.073 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 168 Average Difference: -0.962 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 195 Average Difference: 0.003 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 184 Average Difference: -0.033 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 2.024 ppm Count: 174 Average Difference: -0.133 +/- 2.025 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 168 Average Difference: -0.146 +/- 0.634 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.526 0.245 RESID 0 (N): CA 53.288 53.288 53.206 0.082 RESID 0 (N): CB 38.921 38.921 38.827 0.094 RESID 1 (A): N 125.275 125.275 120.019 5.256 RESID 1 (A): HA 4.319 4.319 3.924 0.395 RESID 1 (A): CA 52.033 52.033 53.500 -1.467 RESID 1 (A): CB 19.124 19.124 17.497 1.627 RESID 1 (A): H 8.441 8.441 9.064 -0.623 RESID 2 (Q): N 121.120 121.120 117.353 3.767 RESID 2 (Q): HA 4.479 4.479 4.545 -0.066 RESID 2 (Q): CA 55.413 55.413 55.435 -0.022 RESID 2 (Q): CB 29.494 29.494 30.814 -1.320 RESID 2 (Q): H 8.334 8.334 7.936 0.398 RESID 3 (I): N 120.380 120.380 120.027 0.353 RESID 3 (I): HA 4.411 4.411 4.918 -0.507 RESID 3 (I): CA 60.793 60.793 59.638 1.155 RESID 3 (I): CB 39.691 39.691 41.379 -1.688 RESID 3 (I): H 8.197 8.197 8.185 0.012 RESID 4 (T): N 120.223 120.223 116.630 3.593 RESID 4 (T): HA 4.566 4.566 4.501 0.065 RESID 4 (T): CA 61.500 61.500 60.752 0.748 RESID 4 (T): CB 71.727 71.727 71.253 0.474 RESID 4 (T): H 9.119 9.119 8.108 1.011 RESID 5 (D): N 128.193 128.193 122.615 5.578 RESID 5 (D): HA 3.146 3.146 3.211 -0.065 RESID 5 (D): CA 55.349 55.349 54.930 0.419 RESID 5 (D): CB 41.001 41.001 40.518 0.483 RESID 5 (D): H 8.510 8.510 8.378 0.132 RESID 6 (G): N 117.400 117.400 113.283 4.117 RESID 6 (G): CA 44.982 44.982 45.982 -1.000 RESID 6 (G): H 8.608 8.608 8.629 -0.021 RESID 7 (K): N 122.122 122.122 120.404 1.718 RESID 7 (K): HA 4.602 4.602 4.393 0.209 RESID 7 (K): CA 56.664 56.664 57.177 -0.513 RESID 7 (K): CB 31.763 31.763 33.522 -1.758 RESID 7 (K): H 8.131 8.131 7.375 0.756 RESID 8 (Q): N 115.920 115.920 115.676 0.244 RESID 8 (Q): HA 4.129 4.129 4.677 -0.548 RESID 8 (Q): CA 59.067 59.067 56.953 2.114 RESID 8 (Q): CB 27.086 27.086 31.213 -4.128 RESID 8 (Q): H 8.548 8.548 7.810 0.738 RESID 9 (Y): N 112.118 112.118 113.754 -1.636 RESID 9 (Y): HA 5.118 5.118 5.471 -0.353 RESID 9 (Y): CA 54.738 54.738 55.640 -0.902 RESID 9 (Y): CB 41.177 41.177 41.114 0.063 RESID 9 (Y): H 7.572 7.572 7.470 0.102 RESID 10 (I): N 119.488 119.488 119.527 -0.039 RESID 10 (I): HA 4.581 4.581 4.545 0.036 RESID 10 (I): CA 58.998 58.998 58.317 0.681 RESID 10 (I): CB 42.003 42.003 40.550 1.453 RESID 10 (I): H 9.365 9.365 9.148 0.217 RESID 11 (T): N 126.054 126.054 117.854 8.200 RESID 11 (T): HA 4.837 4.837 5.456 -0.619 RESID 11 (T): CA 63.376 63.376 61.082 2.294 RESID 11 (T): CB 68.487 68.487 70.441 -1.954 RESID 11 (T): H 9.153 9.153 8.237 0.916 RESID 12 (L): N 129.370 129.370 124.376 4.994 RESID 12 (L): HA 4.249 4.249 4.522 -0.273 RESID 12 (L): CA 55.286 55.286 54.898 0.388 RESID 12 (L): CB 41.506 41.506 42.861 -1.355 RESID 12 (L): H 8.636 8.636 8.220 0.416 RESID 13 (D): N 122.179 122.179 121.774 0.405 RESID 13 (D): HA 4.438 4.438 4.504 -0.066 RESID 13 (D): CA 55.724 55.724 55.811 -0.087 RESID 13 (D): CB 40.885 40.885 41.397 -0.512 RESID 13 (D): H 8.494 8.494 8.385 0.109 RESID 14 (K): N 119.361 119.361 120.200 -0.839 RESID 14 (K): HA 4.762 4.762 4.679 0.083 RESID 14 (K): CA 52.487 52.487 53.852 -1.365 RESID 14 (K): CB 32.903 32.903 33.681 -0.777 RESID 14 (K): H 7.714 7.714 8.153 -0.439 RESID 15 (P): HA 4.603 4.603 4.498 0.105 RESID 15 (P): CA 62.261 62.261 62.773 -0.512 RESID 15 (P): CB 32.697 32.697 30.309 2.388 RESID 16 (I): HA 4.362 4.362 4.395 -0.033 RESID 16 (I): CA 58.576 58.576 62.129 -3.553 RESID 16 (I): CB 38.242 38.242 39.539 -1.297 RESID 17 (A): N 130.287 130.287 129.551 0.736 RESID 17 (A): HA 4.348 4.348 4.335 0.013 RESID 17 (A): CA 52.651 52.651 52.579 0.072 RESID 17 (A): CB 19.344 19.344 19.677 -0.333 RESID 17 (A): H 8.396 8.396 8.504 -0.108 RESID 18 (G): CA 45.218 45.218 45.418 -0.200 RESID 20 (P): HA 4.401 4.401 4.454 -0.053 RESID 20 (P): CA 63.392 63.392 62.659 0.733 RESID 20 (P): CB 31.678 31.678 32.353 -0.675 RESID 23 (L): HA 5.038 5.038 4.637 0.401 RESID 23 (L): CA 52.966 52.966 54.576 -1.610 RESID 23 (L): CB 46.113 46.113 46.520 -0.407 RESID 24 (E): N 127.720 127.720 120.538 7.182 RESID 24 (E): HA 5.605 5.605 5.126 0.479 RESID 24 (E): CA 53.438 53.438 54.782 -1.344 RESID 24 (E): CB 33.704 33.704 32.956 0.748 RESID 24 (E): H 8.973 8.973 8.171 0.802 RESID 25 (F): N 121.108 121.108 118.644 2.464 RESID 25 (F): HA 6.066 6.066 5.910 0.156 RESID 25 (F): CA 55.945 55.945 56.849 -0.904 RESID 25 (F): CB 44.006 44.006 43.309 0.696 RESID 25 (F): H 9.266 9.266 8.980 0.286 RESID 26 (F): N 120.125 120.125 119.381 0.744 RESID 26 (F): HA 4.781 4.781 5.205 -0.424 RESID 26 (F): CA 54.838 54.838 55.375 -0.537 RESID 26 (F): CB 43.604 43.604 41.770 1.834 RESID 26 (F): H 8.957 8.957 8.581 0.376 RESID 27 (S): N 109.643 109.643 113.775 -4.132 RESID 27 (S): HA 3.584 3.584 4.042 -0.458 RESID 27 (S): CA 54.556 54.556 56.327 -1.771 RESID 27 (S): CB 64.711 64.711 65.891 -1.180 RESID 27 (S): H 6.543 6.543 7.818 -1.275 RESID 28 (F): N 132.096 132.096 121.493 10.603 RESID 28 (F): HA 4.367 4.367 3.068 1.299 RESID 28 (F): CA 62.530 62.530 60.116 2.414 RESID 28 (F): CB 38.643 38.643 38.774 -0.131 RESID 28 (F): H 11.199 11.199 8.701 2.498 RESID 29 (Y): N 115.582 115.582 114.544 1.038 RESID 29 (Y): HA 4.369 4.369 4.431 -0.062 RESID 29 (Y): CA 59.845 59.845 58.236 1.609 RESID 29 (Y): CB 39.781 39.781 37.603 2.178 RESID 29 (Y): H 8.619 8.619 7.843 0.776 RESID 30 (C): N 121.025 121.025 121.099 -0.074 RESID 30 (C): HA 5.006 5.006 4.776 0.230 RESID 30 (C): CA 52.459 52.459 55.993 -3.534 RESID 30 (C): CB 46.378 46.378 28.301 18.077 RESID 30 (C): H 7.284 7.284 7.411 -0.127 RESID 31 (P): HA 5.077 5.077 4.652 0.425 RESID 31 (P): CA 65.973 65.973 65.441 0.532 RESID 31 (P): CB 32.208 32.208 32.633 -0.425 RESID 32 (H): HA 4.604 4.604 4.522 0.082 RESID 32 (H): CA 58.447 58.447 59.751 -1.304 RESID 32 (H): CB 30.054 30.054 28.923 1.131 RESID 33 (C): N 117.365 117.365 118.196 -0.831 RESID 33 (C): HA 4.539 4.539 4.268 0.271 RESID 33 (C): CA 63.192 63.192 63.145 0.047 RESID 33 (C): CB 33.843 33.843 25.699 8.144 RESID 33 (C): H 8.921 8.921 8.099 0.822 RESID 34 (Y): N 123.491 123.491 120.897 2.594 RESID 34 (Y): HA 2.762 2.762 4.429 -1.667 RESID 34 (Y): CA 60.433 60.433 62.456 -2.023 RESID 34 (Y): CB 37.485 37.485 38.438 -0.953 RESID 34 (Y): H 7.650 7.650 7.699 -0.049 RESID 35 (Q): N 118.639 118.639 117.004 1.635 RESID 35 (Q): HA 3.712 3.712 3.920 -0.208 RESID 35 (Q): CA 58.410 58.410 58.846 -0.436 RESID 35 (Q): CB 27.933 27.933 28.172 -0.239 RESID 35 (Q): H 7.641 7.641 8.015 -0.374 RESID 36 (F): N 121.254 121.254 116.917 4.337 RESID 36 (F): HA 4.030 4.030 4.218 -0.188 RESID 36 (F): CA 60.801 60.801 61.302 -0.501 RESID 36 (F): CB 38.919 38.919 38.909 0.010 RESID 36 (F): H 8.721 8.721 8.566 0.155 RESID 37 (E): N 116.279 116.279 114.888 1.391 RESID 37 (E): HA 4.327 4.327 4.368 -0.041 RESID 37 (E): CA 57.784 57.784 55.831 1.953 RESID 37 (E): CB 30.856 30.856 30.588 0.268 RESID 37 (E): H 7.705 7.705 7.605 0.100 RESID 38 (E): N 112.285 112.285 116.044 -3.759 RESID 38 (E): HA 4.006 4.006 3.731 0.275 RESID 38 (E): CA 55.578 55.578 57.084 -1.506 RESID 38 (E): CB 29.783 29.783 31.964 -2.181 RESID 38 (E): H 7.870 7.870 7.722 0.148 RESID 39 (V): N 117.365 117.365 120.024 -2.659 RESID 39 (V): HA 4.008 4.008 3.881 0.127 RESID 39 (V): CA 63.965 63.965 64.066 -0.101 RESID 39 (V): CB 32.360 32.360 32.112 0.248 RESID 39 (V): H 6.850 6.850 7.547 -0.697 RESID 40 (L): N 116.098 116.098 118.069 -1.971 RESID 40 (L): HA 4.093 4.093 3.976 0.117 RESID 40 (L): CA 55.099 55.099 55.923 -0.824 RESID 40 (L): CB 43.113 43.113 41.836 1.277 RESID 40 (L): H 8.171 8.171 7.918 0.253 RESID 41 (H): N 111.930 111.930 115.058 -3.128 RESID 41 (H): HA 4.506 4.506 4.176 0.330 RESID 41 (H): CA 55.467 55.467 56.455 -0.988 RESID 41 (H): CB 25.603 25.603 27.173 -1.570 RESID 41 (H): H 6.459 6.459 7.350 -0.891 RESID 42 (V): N 120.465 120.465 120.367 0.098 RESID 42 (V): HA 3.028 3.028 3.538 -0.510 RESID 42 (V): CA 67.972 67.972 66.439 1.533 RESID 42 (V): CB 30.886 30.886 30.870 0.016 RESID 42 (V): H 8.621 8.621 8.449 0.172 RESID 43 (S): N 113.968 113.968 115.430 -1.462 RESID 43 (S): HA 4.002 4.002 4.021 -0.019 RESID 43 (S): CA 61.242 61.242 62.381 -1.139 RESID 43 (S): CB 62.565 62.565 62.789 -0.225 RESID 43 (S): H 8.040 8.040 7.987 0.054 RESID 44 (D): N 121.731 121.731 119.944 1.787 RESID 44 (D): HA 4.414 4.414 4.457 -0.043 RESID 44 (D): CA 57.232 57.232 57.000 0.232 RESID 44 (D): CB 41.032 41.032 40.755 0.277 RESID 44 (D): H 8.215 8.215 7.911 0.304 RESID 45 (N): N 118.906 118.906 117.292 1.614 RESID 45 (N): HA 4.272 4.272 4.424 -0.152 RESID 45 (N): CA 57.322 57.322 56.349 0.973 RESID 45 (N): CB 39.627 39.627 38.648 0.979 RESID 45 (N): H 7.860 7.860 7.412 0.448 RESID 46 (V): N 119.934 119.934 118.860 1.074 RESID 46 (V): HA 3.465 3.465 3.613 -0.148 RESID 46 (V): CA 66.801 66.801 66.328 0.473 RESID 46 (V): CB 31.349 31.349 31.620 -0.271 RESID 46 (V): H 8.583 8.583 8.389 0.194 RESID 47 (R): N 119.655 119.655 120.169 -0.514 RESID 47 (R): HA 3.821 3.821 3.870 -0.049 RESID 47 (R): CA 59.802 59.802 59.532 0.270 RESID 47 (R): CB 30.338 30.338 29.901 0.437 RESID 47 (R): H 8.522 8.522 7.883 0.639 RESID 48 (Q): N 115.072 115.072 116.863 -1.791 RESID 48 (Q): HA 4.118 4.118 4.203 -0.085 RESID 48 (Q): CA 57.729 57.729 57.961 -0.232 RESID 48 (Q): CB 29.010 29.010 28.735 0.275 RESID 48 (Q): H 7.605 7.605 8.071 -0.466 RESID 49 (K): N 116.858 116.858 116.715 0.143 RESID 49 (K): HA 4.422 4.422 4.477 -0.055 RESID 49 (K): CA 54.805 54.805 55.545 -0.740 RESID 49 (K): CB 33.648 33.648 34.426 -0.778 RESID 49 (K): H 7.460 7.460 7.949 -0.489 RESID 50 (L): N 119.786 119.786 123.430 -3.644 RESID 50 (L): HA 4.399 4.399 4.303 0.096 RESID 50 (L): CA 52.928 52.928 53.821 -0.893 RESID 50 (L): CB 40.954 40.954 41.825 -0.871 RESID 50 (L): H 7.215 7.215 7.547 -0.332 RESID 51 (P): HA 4.476 4.476 4.598 -0.122 RESID 51 (P): CA 62.272 62.272 62.029 0.243 RESID 51 (P): CB 31.454 31.454 32.584 -1.130 RESID 52 (E): N 126.400 126.400 117.237 9.163 RESID 52 (E): HA 4.100 4.100 4.256 -0.156 RESID 52 (E): CA 58.115 58.115 57.079 1.036 RESID 52 (E): CB 29.336 29.336 28.258 1.078 RESID 52 (E): H 8.935 8.935 8.505 0.430 RESID 53 (G): N 113.671 113.671 108.323 5.348 RESID 53 (G): CA 44.846 44.846 44.808 0.038 RESID 53 (G): H 8.948 8.948 7.440 1.508 RESID 54 (T): N 118.129 118.129 116.115 2.014 RESID 54 (T): HA 4.161 4.161 4.492 -0.331 RESID 54 (T): CA 63.707 63.707 61.129 2.578 RESID 54 (T): CB 68.784 68.784 70.124 -1.340 RESID 54 (T): H 7.696 7.696 7.535 0.161 RESID 55 (K): N 129.892 129.892 128.773 1.119 RESID 55 (K): HA 4.375 4.375 4.572 -0.197 RESID 55 (K): CA 55.835 55.835 54.156 1.679 RESID 55 (K): CB 33.448 33.448 33.669 -0.221 RESID 55 (K): H 8.757 8.757 8.590 0.167 RESID 56 (M): N 125.391 125.391 128.041 -2.650 RESID 56 (M): HA 5.258 5.258 4.359 0.899 RESID 56 (M): CA 54.436 54.436 56.829 -2.393 RESID 56 (M): CB 34.394 34.394 32.426 1.968 RESID 56 (M): H 8.512 8.512 8.896 -0.384 RESID 57 (T): N 124.711 124.711 120.249 4.462 RESID 57 (T): HA 4.390 4.390 4.595 -0.205 RESID 57 (T): CA 61.942 61.942 60.672 1.270 RESID 57 (T): CB 70.952 70.952 71.386 -0.434 RESID 57 (T): H 8.830 8.830 8.006 0.824 RESID 58 (K): N 126.113 126.113 120.776 5.337 RESID 58 (K): HA 5.282 5.282 4.540 0.742 RESID 58 (K): CA 54.501 54.501 57.079 -2.578 RESID 58 (K): CB 35.417 35.417 34.060 1.357 RESID 58 (K): H 8.739 8.739 8.311 0.428 RESID 59 (Y): N 127.472 127.472 124.423 3.049 RESID 59 (Y): HA 5.626 5.626 4.916 0.710 RESID 59 (Y): CA 51.825 51.825 55.197 -3.372 RESID 59 (Y): CB 40.685 40.685 40.915 -0.230 RESID 59 (Y): H 9.524 9.524 9.083 0.441 RESID 60 (H): N 123.656 123.656 119.456 4.200 RESID 60 (H): HA 4.384 4.384 4.480 -0.096 RESID 60 (H): CA 55.467 55.467 53.070 2.397 RESID 60 (H): CB 30.819 30.819 30.846 -0.028 RESID 60 (H): H 9.284 9.284 8.233 1.051 RESID 61 (V): N 112.397 112.397 116.301 -3.904 RESID 61 (V): HA 4.737 4.737 4.870 -0.133 RESID 61 (V): CA 58.079 58.079 60.425 -2.346 RESID 61 (V): CB 33.885 33.885 34.228 -0.344 RESID 61 (V): H 6.262 6.262 8.092 -1.830 RESID 62 (E): HA 4.041 4.041 4.242 -0.201 RESID 62 (E): CA 56.328 56.328 57.322 -0.994 RESID 62 (E): CB 29.752 29.752 28.535 1.217 RESID 63 (F): N 111.215 111.215 120.119 -8.904 RESID 63 (F): HA 4.571 4.571 4.310 0.261 RESID 63 (F): CA 57.709 57.709 59.653 -1.944 RESID 63 (F): CB 37.605 37.605 39.219 -1.614 RESID 63 (F): H 6.419 6.419 8.273 -1.854 RESID 64 (L): N 119.701 119.701 119.426 0.275 RESID 64 (L): HA 4.695 4.695 4.438 0.257 RESID 64 (L): CA 53.812 53.812 54.157 -0.346 RESID 64 (L): CB 44.338 44.338 44.847 -0.509 RESID 64 (L): H 6.396 6.396 7.249 -0.853 RESID 65 (G): N 108.957 108.957 108.743 0.214 RESID 65 (G): CA 43.178 43.178 43.727 -0.549 RESID 65 (G): H 8.084 8.084 7.774 0.310 RESID 66 (P): HA 4.411 4.411 4.179 0.232 RESID 66 (P): CA 64.995 64.995 64.639 0.356 RESID 66 (P): CB 31.791 31.791 32.045 -0.254 RESID 67 (L): N 114.479 114.479 119.163 -4.684 RESID 67 (L): HA 5.467 5.467 4.870 0.597 RESID 67 (L): CA 52.893 52.893 53.846 -0.952 RESID 67 (L): CB 40.438 40.438 40.468 -0.030 RESID 67 (L): H 7.484 7.484 8.159 -0.675 RESID 68 (G): N 108.957 108.957 109.730 -0.773 RESID 68 (G): CA 49.507 49.507 47.319 2.188 RESID 68 (G): H 7.659 7.659 7.841 -0.182 RESID 69 (K): N 124.459 124.459 120.818 3.641 RESID 69 (K): HA 4.046 4.046 4.019 0.027 RESID 69 (K): CA 61.036 61.036 58.782 2.254 RESID 69 (K): CB 31.592 31.592 31.884 -0.292 RESID 69 (K): H 9.149 9.149 8.398 0.751 RESID 70 (D): N 122.631 122.631 118.830 3.801 RESID 70 (D): HA 4.715 4.715 4.547 0.168 RESID 70 (D): CA 57.895 57.895 58.123 -0.228 RESID 70 (D): CB 42.157 42.157 40.420 1.737 RESID 70 (D): H 8.519 8.519 8.392 0.127 RESID 71 (L): N 119.276 119.276 120.441 -1.165 RESID 71 (L): HA 4.237 4.237 3.993 0.244 RESID 71 (L): CA 57.277 57.277 58.142 -0.865 RESID 71 (L): CB 43.077 43.077 41.717 1.360 RESID 71 (L): H 9.421 9.421 8.063 1.358 RESID 72 (T): N 119.204 119.204 114.994 4.210 RESID 72 (T): HA 4.033 4.033 3.591 0.442 RESID 72 (T): CA 67.403 67.403 66.570 0.833 RESID 72 (T): CB 68.170 68.170 67.895 0.275 RESID 72 (T): H 7.762 7.762 7.990 -0.228 RESID 73 (Q): N 125.845 125.845 121.288 4.557 RESID 73 (Q): HA 3.663 3.663 3.789 -0.126 RESID 73 (Q): CA 59.403 59.403 58.596 0.807 RESID 73 (Q): CB 25.559 25.559 28.241 -2.682 RESID 73 (Q): H 7.822 7.822 7.507 0.315 RESID 74 (A): N 123.013 123.013 122.323 0.690 RESID 74 (A): HA 4.133 4.133 4.075 0.058 RESID 74 (A): CA 54.904 54.904 55.008 -0.104 RESID 74 (A): CB 19.150 19.150 18.350 0.800 RESID 74 (A): H 8.966 8.966 7.510 1.456 RESID 75 (W): N 120.717 120.717 119.828 0.889 RESID 75 (W): HA 4.899 4.899 4.486 0.413 RESID 75 (W): CA 59.072 59.072 60.305 -1.233 RESID 75 (W): CB 29.591 29.591 30.014 -0.423 RESID 75 (W): H 8.932 8.932 8.340 0.592 RESID 76 (A): N 119.394 119.394 121.309 -1.915 RESID 76 (A): HA 3.975 3.975 3.922 0.053 RESID 76 (A): CA 54.878 54.878 55.191 -0.313 RESID 76 (A): CB 20.165 20.165 17.890 2.275 RESID 76 (A): H 7.650 7.650 7.948 -0.298 RESID 77 (V): N 119.658 119.658 118.725 0.933 RESID 77 (V): HA 3.224 3.224 3.569 -0.345 RESID 77 (V): CA 66.908 66.908 66.223 0.685 RESID 77 (V): CB 30.117 30.117 31.492 -1.375 RESID 77 (V): H 8.074 8.074 7.570 0.504 RESID 78 (A): N 121.951 121.951 122.347 -0.396 RESID 78 (A): HA 4.024 4.024 4.136 -0.112 RESID 78 (A): CA 54.841 54.841 55.057 -0.216 RESID 78 (A): CB 17.499 17.499 18.032 -0.532 RESID 78 (A): H 8.421 8.421 7.596 0.825 RESID 79 (I): N 118.384 118.384 118.063 0.321 RESID 79 (I): HA 3.616 3.616 3.464 0.152 RESID 79 (I): CA 63.984 63.984 64.725 -0.741 RESID 79 (I): CB 38.196 38.196 37.841 0.355 RESID 79 (I): H 8.122 8.122 7.936 0.186 RESID 80 (A): N 124.708 124.708 120.897 3.811 RESID 80 (A): HA 3.978 3.978 4.154 -0.176 RESID 80 (A): CA 54.915 54.915 54.520 0.395 RESID 80 (A): CB 18.105 18.105 18.981 -0.876 RESID 80 (A): H 8.694 8.694 7.866 0.828 RESID 81 (L): N 114.303 114.303 116.829 -2.526 RESID 81 (L): HA 4.380 4.380 4.466 -0.086 RESID 81 (L): CA 54.582 54.582 54.464 0.118 RESID 81 (L): CB 43.212 43.212 42.539 0.673 RESID 81 (L): H 8.469 8.469 7.666 0.803 RESID 82 (G): N 112.196 112.196 108.924 3.272 RESID 82 (G): CA 46.958 46.958 45.920 1.038 RESID 82 (G): H 7.955 7.955 7.526 0.429 RESID 83 (V): N 109.426 109.426 111.068 -1.642 RESID 83 (V): HA 4.921 4.921 4.514 0.407 RESID 83 (V): CA 59.182 59.182 61.053 -1.871 RESID 83 (V): CB 31.441 31.441 32.502 -1.061 RESID 83 (V): H 8.267 8.267 7.891 0.376 RESID 84 (E): N 127.081 127.081 124.278 2.803 RESID 84 (E): HA 3.584 3.584 3.761 -0.177 RESID 84 (E): CA 61.356 61.356 60.409 0.947 RESID 84 (E): CB 28.970 28.970 28.248 0.721 RESID 84 (E): H 10.566 10.566 8.604 1.962 RESID 85 (D): N 117.467 117.467 115.135 2.332 RESID 85 (D): HA 4.587 4.587 4.541 0.046 RESID 85 (D): CA 56.279 56.279 55.862 0.417 RESID 85 (D): CB 39.732 39.732 40.085 -0.353 RESID 85 (D): H 8.946 8.946 8.620 0.326 RESID 86 (K): N 119.121 119.121 117.300 1.821 RESID 86 (K): HA 4.419 4.419 4.238 0.181 RESID 86 (K): CA 57.179 57.179 57.776 -0.597 RESID 86 (K): CB 33.426 33.426 33.314 0.112 RESID 86 (K): H 7.745 7.745 7.861 -0.116 RESID 87 (I): N 108.193 108.193 113.004 -4.811 RESID 87 (I): HA 4.238 4.238 4.391 -0.153 RESID 87 (I): CA 59.320 59.320 61.481 -2.161 RESID 87 (I): CB 40.000 40.000 38.132 1.868 RESID 87 (I): H 7.343 7.343 7.580 -0.237 RESID 88 (T): N 119.455 119.455 118.557 0.898 RESID 88 (T): HA 4.053 4.053 4.261 -0.208 RESID 88 (T): CA 69.780 69.780 67.796 1.984 RESID 88 (T): CB 68.491 68.491 68.112 0.378 RESID 88 (T): H 7.746 7.746 8.392 -0.646 RESID 89 (A): N 123.122 123.122 122.851 0.271 RESID 89 (A): HA 4.600 4.600 4.357 0.243 RESID 89 (A): CA 57.291 57.291 56.231 1.060 RESID 89 (A): CB 15.197 15.197 16.797 -1.600 RESID 89 (A): H 9.125 9.125 8.697 0.428 RESID 90 (P): HA 4.416 4.416 4.419 -0.003 RESID 90 (P): CA 65.221 65.221 65.507 -0.286 RESID 90 (P): CB 31.411 31.411 31.442 -0.031 RESID 91 (M): N 119.468 119.468 119.224 0.244 RESID 91 (M): HA 4.370 4.370 4.227 0.143 RESID 91 (M): CA 56.901 56.901 58.970 -2.069 RESID 91 (M): CB 30.059 30.059 32.589 -2.530 RESID 91 (M): H 8.176 8.176 7.771 0.405 RESID 92 (F): N 120.720 120.720 118.959 1.761 RESID 92 (F): HA 4.518 4.518 4.325 0.193 RESID 92 (F): CA 63.883 63.883 60.948 2.935 RESID 92 (F): CB 39.324 39.324 38.324 1.000 RESID 92 (F): H 8.650 8.650 8.940 -0.290 RESID 93 (E): N 117.705 117.705 120.161 -2.456 RESID 93 (E): HA 4.066 4.066 4.096 -0.030 RESID 93 (E): CA 59.403 59.403 59.782 -0.379 RESID 93 (E): CB 29.642 29.642 29.774 -0.132 RESID 93 (E): H 8.240 8.240 8.753 -0.513 RESID 94 (A): N 123.067 123.067 120.952 2.115 RESID 94 (A): HA 4.451 4.451 4.659 -0.208 RESID 94 (A): CA 53.995 53.995 54.158 -0.163 RESID 94 (A): CB 19.003 19.003 19.296 -0.293 RESID 94 (A): H 8.431 8.431 7.921 0.510 RESID 95 (V): N 115.582 115.582 117.599 -2.017 RESID 95 (V): HA 3.722 3.722 3.651 0.071 RESID 95 (V): CA 65.804 65.804 65.448 0.356 RESID 95 (V): CB 31.739 31.739 32.291 -0.552 RESID 95 (V): H 8.467 8.467 8.020 0.447 RESID 96 (Q): N 113.295 113.295 118.715 -5.420 RESID 96 (Q): HA 4.551 4.551 4.230 0.321 RESID 96 (Q): CA 58.226 58.226 58.019 0.207 RESID 96 (Q): CB 30.679 30.679 29.444 1.235 RESID 96 (Q): H 8.184 8.184 8.277 -0.093 RESID 97 (K): N 118.621 118.621 119.892 -1.271 RESID 97 (K): HA 4.687 4.687 4.138 0.549 RESID 97 (K): CA 57.159 57.159 58.732 -1.573 RESID 97 (K): CB 32.542 32.542 33.023 -0.481 RESID 97 (K): H 8.231 8.231 7.732 0.499 RESID 98 (T): N 110.486 110.486 107.153 3.333 RESID 98 (T): HA 4.285 4.285 4.365 -0.080 RESID 98 (T): CA 62.420 62.420 61.901 0.518 RESID 98 (T): CB 68.343 68.343 70.373 -2.030 RESID 98 (T): H 8.612 8.612 8.168 0.444 RESID 99 (Q): N 115.751 115.751 116.410 -0.659 RESID 99 (Q): HA 4.185 4.185 4.249 -0.064 RESID 99 (Q): CA 56.986 56.986 57.068 -0.082 RESID 99 (Q): CB 25.623 25.623 26.413 -0.790 RESID 99 (Q): H 6.979 6.979 8.304 -1.325 RESID 100 (T): N 108.660 108.660 112.225 -3.565 RESID 100 (T): HA 4.350 4.350 4.125 0.225 RESID 100 (T): CA 61.035 61.035 64.111 -3.076 RESID 100 (T): CB 68.306 68.306 69.253 -0.947 RESID 100 (T): H 8.362 8.362 7.651 0.711 RESID 101 (V): N 121.417 121.417 122.383 -0.966 RESID 101 (V): HA 4.193 4.193 3.734 0.459 RESID 101 (V): CA 61.967 61.967 64.435 -2.468 RESID 101 (V): CB 31.349 31.349 30.318 1.031 RESID 101 (V): H 7.376 7.376 7.630 -0.254 RESID 102 (Q): N 127.472 127.472 126.195 1.277 RESID 102 (Q): HA 4.564 4.564 4.514 0.050 RESID 102 (Q): CA 55.116 55.116 55.883 -0.767 RESID 102 (Q): CB 30.768 30.768 32.046 -1.278 RESID 102 (Q): H 9.583 9.583 9.051 0.532 RESID 103 (S): N 116.698 116.698 113.796 2.902 RESID 103 (S): HA 4.883 4.883 4.817 0.066 RESID 103 (S): CA 56.423 56.423 56.462 -0.039 RESID 103 (S): CB 66.834 66.834 66.351 0.483 RESID 103 (S): H 8.539 8.539 8.739 -0.200 RESID 104 (V): N 120.375 120.375 122.591 -2.216 RESID 104 (V): HA 3.740 3.740 3.558 0.182 RESID 104 (V): CA 65.756 65.756 66.675 -0.920 RESID 104 (V): CB 30.929 30.929 31.494 -0.565 RESID 104 (V): H 8.929 8.929 8.897 0.032 RESID 105 (A): N 125.255 125.255 121.722 3.533 RESID 105 (A): HA 4.000 4.000 3.858 0.142 RESID 105 (A): CA 54.906 54.906 55.052 -0.146 RESID 105 (A): CB 18.053 18.053 17.639 0.414 RESID 105 (A): H 8.099 8.099 8.347 -0.248 RESID 106 (D): N 118.317 118.317 118.323 -0.006 RESID 106 (D): HA 4.375 4.375 4.455 -0.080 RESID 106 (D): CA 56.664 56.664 57.029 -0.365 RESID 106 (D): CB 42.767 42.767 41.000 1.767 RESID 106 (D): H 7.603 7.603 7.995 -0.392 RESID 107 (I): N 120.210 120.210 119.861 0.349 RESID 107 (I): HA 3.331 3.331 3.822 -0.491 RESID 107 (I): CA 65.609 65.609 64.981 0.628 RESID 107 (I): CB 37.890 37.890 37.742 0.148 RESID 107 (I): H 7.342 7.342 7.221 0.121 RESID 108 (R): N 119.234 119.234 119.104 0.130 RESID 108 (R): HA 2.797 2.797 3.431 -0.634 RESID 108 (R): CA 58.656 58.656 59.148 -0.492 RESID 108 (R): CB 29.842 29.842 28.771 1.071 RESID 108 (R): H 6.677 6.677 8.383 -1.706 RESID 109 (K): N 117.662 117.662 120.815 -3.153 RESID 109 (K): HA 3.846 3.846 4.022 -0.176 RESID 109 (K): CA 59.219 59.219 59.304 -0.085 RESID 109 (K): CB 31.974 31.974 31.989 -0.015 RESID 109 (K): H 7.164 7.164 7.638 -0.474 RESID 110 (V): N 118.257 118.257 118.890 -0.633 RESID 110 (V): HA 3.641 3.641 3.779 -0.138 RESID 110 (V): CA 66.062 66.062 66.277 -0.215 RESID 110 (V): CB 31.224 31.224 31.495 -0.271 RESID 110 (V): H 7.269 7.269 7.514 -0.245 RESID 111 (F): N 118.699 118.699 119.350 -0.651 RESID 111 (F): HA 3.910 3.910 4.144 -0.234 RESID 111 (F): CA 61.480 61.480 62.748 -1.268 RESID 111 (F): CB 38.423 38.423 38.471 -0.048 RESID 111 (F): H 7.411 7.411 7.964 -0.553 RESID 112 (V): N 121.527 121.527 119.928 1.599 RESID 112 (V): HA 4.611 4.611 4.082 0.529 RESID 112 (V): CA 64.719 64.719 65.915 -1.196 RESID 112 (V): CB 31.371 31.371 30.922 0.449 RESID 112 (V): H 8.424 8.424 7.763 0.661 RESID 113 (D): N 124.032 124.032 121.915 2.117 RESID 113 (D): HA 4.447 4.447 4.453 -0.006 RESID 113 (D): CA 56.678 56.678 56.975 -0.297 RESID 113 (D): CB 39.280 39.280 40.390 -1.110 RESID 113 (D): H 9.048 9.048 8.630 0.418 RESID 114 (A): N 121.399 121.399 119.144 2.255 RESID 114 (A): HA 4.467 4.467 4.295 0.172 RESID 114 (A): CA 51.878 51.878 52.724 -0.846 RESID 114 (A): CB 18.613 18.613 19.505 -0.892 RESID 114 (A): H 7.505 7.505 7.998 -0.493 RESID 115 (G): N 105.755 105.755 105.841 -0.086 RESID 115 (G): CA 45.103 45.103 44.653 0.450 RESID 115 (G): H 7.895 7.895 7.802 0.093 RESID 116 (V): N 124.542 124.542 121.600 2.942 RESID 116 (V): HA 4.020 4.020 4.299 -0.279 RESID 116 (V): CA 61.601 61.601 61.009 0.592 RESID 116 (V): CB 31.739 31.739 32.833 -1.094 RESID 116 (V): H 8.095 8.095 8.069 0.026 RESID 117 (K): N 128.363 128.363 128.528 -0.165 RESID 117 (K): HA 4.183 4.183 4.257 -0.074 RESID 117 (K): CA 57.085 57.085 56.709 0.376 RESID 117 (K): CB 31.812 31.812 33.524 -1.712 RESID 117 (K): H 9.102 9.102 9.015 0.087 RESID 118 (G): N 116.049 116.049 110.605 5.444 RESID 118 (G): CA 47.668 47.668 46.696 0.972 RESID 118 (G): H 9.300 9.300 8.717 0.583 RESID 119 (E): N 118.512 118.512 118.834 -0.322 RESID 119 (E): HA 4.226 4.226 4.338 -0.112 RESID 119 (E): CA 59.523 59.523 58.176 1.347 RESID 119 (E): CB 28.813 28.813 29.556 -0.744 RESID 119 (E): H 9.501 9.501 8.647 0.854 RESID 120 (D): N 121.262 121.262 121.578 -0.316 RESID 120 (D): HA 4.579 4.579 4.475 0.104 RESID 120 (D): CA 56.559 56.559 57.196 -0.637 RESID 120 (D): CB 39.632 39.632 41.039 -1.407 RESID 120 (D): H 7.088 7.088 7.612 -0.524 RESID 121 (Y): N 123.619 123.619 120.507 3.112 RESID 121 (Y): HA 3.722 3.722 4.065 -0.343 RESID 121 (Y): CA 62.151 62.151 62.202 -0.051 RESID 121 (Y): CB 38.002 38.002 38.476 -0.474 RESID 121 (Y): H 7.986 7.986 8.029 -0.043 RESID 122 (D): N 119.702 119.702 118.073 1.629 RESID 122 (D): HA 4.254 4.254 4.528 -0.274 RESID 122 (D): CA 57.122 57.122 56.291 0.831 RESID 122 (D): CB 39.611 39.611 40.947 -1.336 RESID 122 (D): H 8.812 8.812 8.046 0.766 RESID 123 (A): N 121.138 121.138 122.004 -0.866 RESID 123 (A): HA 4.226 4.226 4.151 0.075 RESID 123 (A): CA 54.230 54.230 54.749 -0.520 RESID 123 (A): CB 18.126 18.126 18.906 -0.780 RESID 123 (A): H 7.696 7.696 7.749 -0.053 RESID 124 (A): N 120.299 120.299 122.210 -1.911 RESID 124 (A): HA 4.106 4.106 4.059 0.047 RESID 124 (A): CA 54.326 54.326 54.774 -0.448 RESID 124 (A): CB 18.565 18.565 18.153 0.412 RESID 124 (A): H 7.935 7.935 8.204 -0.269 RESID 125 (W): N 121.357 121.357 119.475 1.882 RESID 125 (W): HA 3.476 3.476 4.246 -0.770 RESID 125 (W): CA 61.463 61.463 60.539 0.924 RESID 125 (W): CB 28.377 28.377 29.400 -1.023 RESID 125 (W): H 8.948 8.948 8.214 0.734 RESID 126 (N): N 110.817 110.817 112.505 -1.688 RESID 126 (N): HA 4.843 4.843 4.673 0.170 RESID 126 (N): CA 52.522 52.522 52.547 -0.025 RESID 126 (N): CB 40.070 40.070 40.103 -0.033 RESID 126 (N): H 7.024 7.024 7.817 -0.793 RESID 127 (S): N 116.650 116.650 116.112 0.538 RESID 127 (S): HA 4.472 4.472 4.078 0.394 RESID 127 (S): CA 58.535 58.535 56.596 1.939 RESID 127 (S): CB 65.513 65.513 64.072 1.441 RESID 127 (S): H 7.831 7.831 7.674 0.157 RESID 128 (F): HA 4.278 4.278 4.289 -0.011 RESID 128 (F): CA 61.055 61.055 58.447 2.608 RESID 128 (F): CB 38.368 38.368 37.102 1.266 RESID 129 (V): N 120.058 120.058 120.813 -0.755 RESID 129 (V): HA 3.714 3.714 3.639 0.075 RESID 129 (V): CA 65.672 65.672 67.167 -1.495 RESID 129 (V): CB 31.778 31.778 31.435 0.343 RESID 129 (V): H 8.340 8.340 7.765 0.575 RESID 130 (V): N 122.552 122.552 118.498 4.054 RESID 130 (V): HA 3.511 3.511 3.462 0.049 RESID 130 (V): CA 66.834 66.834 66.680 0.154 RESID 130 (V): CB 31.224 31.224 31.321 -0.097 RESID 130 (V): H 7.163 7.163 7.745 -0.582 RESID 131 (K): N 122.079 122.079 120.083 1.996 RESID 131 (K): HA 3.756 3.756 3.845 -0.089 RESID 131 (K): CA 59.734 59.734 60.390 -0.656 RESID 131 (K): CB 31.518 31.518 32.088 -0.570 RESID 131 (K): H 7.852 7.852 7.734 0.118 RESID 132 (S): N 115.836 115.836 114.780 1.056 RESID 132 (S): HA 4.155 4.155 4.370 -0.215 RESID 132 (S): CA 61.022 61.022 61.074 -0.052 RESID 132 (S): CB 62.309 62.309 62.956 -0.647 RESID 132 (S): H 8.258 8.258 8.304 -0.046 RESID 133 (L): N 124.754 124.754 123.913 0.841 RESID 133 (L): HA 4.197 4.197 3.971 0.226 RESID 133 (L): CA 57.564 57.564 57.978 -0.415 RESID 133 (L): CB 44.161 44.161 41.915 2.246 RESID 133 (L): H 8.140 8.140 7.564 0.576 RESID 134 (V): N 123.461 123.461 119.073 4.388 RESID 134 (V): HA 3.281 3.281 3.684 -0.403 RESID 134 (V): CA 68.857 68.857 66.429 2.428 RESID 134 (V): CB 30.856 30.856 30.852 0.004 RESID 134 (V): H 8.718 8.718 8.554 0.164 RESID 135 (A): N 121.739 121.739 120.308 1.431 RESID 135 (A): HA 4.164 4.164 3.937 0.227 RESID 135 (A): CA 54.929 54.929 55.461 -0.532 RESID 135 (A): CB 17.426 17.426 18.094 -0.668 RESID 135 (A): H 7.513 7.513 8.048 -0.535 RESID 136 (Q): N 119.033 119.033 117.484 1.549 RESID 136 (Q): HA 4.076 4.076 4.010 0.066 RESID 136 (Q): CA 59.109 59.109 59.074 0.035 RESID 136 (Q): CB 29.085 29.085 28.656 0.429 RESID 136 (Q): H 8.473 8.473 7.953 0.520 RESID 137 (Q): N 119.734 119.734 117.932 1.802 RESID 137 (Q): HA 3.512 3.512 4.112 -0.600 RESID 137 (Q): CA 59.882 59.882 58.300 1.583 RESID 137 (Q): CB 30.843 30.843 28.387 2.457 RESID 137 (Q): H 7.995 7.995 7.686 0.309 RESID 138 (E): N 121.309 121.309 121.158 0.151 RESID 138 (E): HA 3.935 3.935 4.188 -0.253 RESID 138 (E): CA 58.977 58.977 59.722 -0.745 RESID 138 (E): CB 28.965 28.965 29.560 -0.595 RESID 138 (E): H 8.291 8.291 8.856 -0.565 RESID 139 (K): N 122.121 122.121 118.715 3.406 RESID 139 (K): HA 4.117 4.117 4.147 -0.030 RESID 139 (K): CA 58.924 58.924 58.444 0.480 RESID 139 (K): CB 32.592 32.592 32.447 0.145 RESID 139 (K): H 8.603 8.603 8.159 0.444 RESID 140 (A): N 120.286 120.286 117.224 3.062 RESID 140 (A): HA 4.410 4.410 4.678 -0.268 RESID 140 (A): CA 55.063 55.063 52.643 2.420 RESID 140 (A): CB 18.446 18.446 20.767 -2.321 RESID 140 (A): H 8.140 8.140 7.482 0.658 RESID 141 (A): N 116.994 116.994 118.654 -1.660 RESID 141 (A): HA 3.648 3.648 4.739 -1.091 RESID 141 (A): CA 54.515 54.515 52.522 1.993 RESID 141 (A): CB 18.001 18.001 20.971 -2.970 RESID 141 (A): H 7.251 7.251 7.989 -0.738 RESID 142 (A): N 121.272 121.272 119.971 1.301 RESID 142 (A): HA 4.184 4.184 4.616 -0.432 RESID 142 (A): CA 54.657 54.657 51.971 2.686 RESID 142 (A): CB 18.217 18.217 19.828 -1.611 RESID 142 (A): H 7.940 7.940 8.149 -0.209 RESID 143 (D): N 121.599 121.599 120.045 1.554 RESID 143 (D): HA 4.336 4.336 4.462 -0.126 RESID 143 (D): CA 56.975 56.975 56.861 0.113 RESID 143 (D): CB 40.035 40.035 41.591 -1.556 RESID 143 (D): H 9.272 9.272 8.126 1.146 RESID 144 (L): HA 4.111 4.111 4.815 -0.704 RESID 144 (L): CA 54.547 54.547 56.172 -1.625 RESID 144 (L): CB 41.055 41.055 41.178 -0.123 RESID 145 (Q): N 116.940 116.940 119.686 -2.746 RESID 145 (Q): HA 3.752 3.752 4.189 -0.437 RESID 145 (Q): CA 55.823 55.823 57.029 -1.206 RESID 145 (Q): CB 26.132 26.132 28.602 -2.470 RESID 145 (Q): H 7.750 7.750 7.800 -0.050 RESID 146 (L): N 119.399 119.399 118.977 0.422 RESID 146 (L): HA 3.886 3.886 4.235 -0.349 RESID 146 (L): CA 56.313 56.313 55.176 1.137 RESID 146 (L): CB 43.142 43.142 42.809 0.334 RESID 146 (L): H 7.516 7.516 7.957 -0.441 RESID 147 (Q): N 123.118 123.118 115.245 7.873 RESID 147 (Q): HA 4.147 4.147 3.673 0.474 RESID 147 (Q): CA 54.867 54.867 56.223 -1.356 RESID 147 (Q): CB 30.525 30.525 27.360 3.165 RESID 147 (Q): H 8.895 8.895 8.239 0.656 RESID 148 (G): N 106.555 106.555 105.015 1.540 RESID 148 (G): CA 45.104 45.104 44.531 0.573 RESID 148 (G): H 7.275 7.275 7.440 -0.165 RESID 149 (V): N 110.030 110.030 117.741 -7.711 RESID 149 (V): HA 4.471 4.471 4.488 -0.017 RESID 149 (V): CA 57.637 57.637 58.413 -0.776 RESID 149 (V): CB 34.682 34.682 31.945 2.737 RESID 149 (V): H 8.267 8.267 8.108 0.159 RESID 150 (P): HA 4.810 4.810 4.841 -0.031 RESID 150 (P): CA 62.144 62.144 62.510 -0.366 RESID 150 (P): CB 34.926 34.926 32.835 2.091 RESID 151 (A): N 123.567 123.567 120.727 2.840 RESID 151 (A): HA 4.885 4.885 4.797 0.088 RESID 151 (A): CA 51.625 51.625 51.204 0.421 RESID 151 (A): CB 24.847 24.847 22.875 1.972 RESID 151 (A): H 8.249 8.249 8.746 -0.497 RESID 152 (M): N 121.866 121.866 120.774 1.092 RESID 152 (M): HA 5.724 5.724 5.208 0.516 RESID 152 (M): CA 55.487 55.487 55.448 0.039 RESID 152 (M): CB 36.830 36.830 36.710 0.120 RESID 152 (M): H 8.610 8.610 8.929 -0.319 RESID 153 (Y): N 124.782 124.782 124.556 0.226 RESID 153 (Y): HA 5.754 5.754 5.070 0.684 RESID 153 (Y): CA 56.208 56.208 58.111 -1.903 RESID 153 (Y): CB 42.990 42.990 39.967 3.023 RESID 153 (Y): H 9.685 9.685 9.526 0.159 RESID 154 (V): N 121.914 121.914 123.337 -1.423 RESID 154 (V): CB 34.660 34.660 32.670 1.990 RESID 154 (V): H 9.441 9.441 8.854 0.587 RESID 155 (N): HA 4.739 4.739 4.781 -0.042 RESID 155 (N): CA 54.473 54.473 52.862 1.611 RESID 155 (N): CB 37.154 37.154 39.977 -2.823 RESID 156 (G): N 106.059 106.059 110.788 -4.729 RESID 156 (G): CA 46.186 46.186 46.806 -0.620 RESID 156 (G): H 9.354 9.354 8.697 0.657 RESID 157 (K): N 114.357 114.357 121.019 -6.662 RESID 157 (K): HA 4.552 4.552 3.964 0.588 RESID 157 (K): CA 56.755 56.755 58.007 -1.252 RESID 157 (K): CB 36.788 36.788 32.431 4.357 RESID 157 (K): H 7.877 7.877 8.059 -0.182 RESID 158 (Y): N 117.900 117.900 116.162 1.738 RESID 158 (Y): HA 5.864 5.864 5.629 0.235 RESID 158 (Y): CA 54.856 54.856 55.204 -0.348 RESID 158 (Y): CB 42.879 42.879 40.595 2.284 RESID 158 (Y): H 7.876 7.876 7.599 0.277 RESID 159 (Q): N 125.094 125.094 121.882 3.212 RESID 159 (Q): HA 4.753 4.753 5.064 -0.311 RESID 159 (Q): CA 53.406 53.406 53.490 -0.084 RESID 159 (Q): CB 31.849 31.849 32.594 -0.745 RESID 159 (Q): H 9.701 9.701 8.562 1.139 RESID 160 (L): N 131.941 131.941 125.092 6.849 RESID 160 (L): HA 4.011 4.011 4.212 -0.201 RESID 160 (L): CA 53.995 53.995 55.632 -1.637 RESID 160 (L): CB 40.075 40.075 41.437 -1.362 RESID 160 (L): H 8.551 8.551 8.381 0.170 RESID 161 (N): N 118.639 118.639 121.413 -2.774 RESID 161 (N): HA 5.496 5.496 5.210 0.286 RESID 161 (N): CA 49.769 49.769 50.330 -0.561 RESID 161 (N): CB 38.911 38.911 39.281 -0.370 RESID 161 (N): H 8.285 8.285 8.372 -0.087 RESID 162 (P): HA 4.789 4.789 4.764 0.025 RESID 162 (P): CA 64.774 64.774 65.187 -0.413 RESID 162 (P): CB 32.178 32.178 32.445 -0.267 RESID 163 (Q): N 116.006 116.006 118.511 -2.505 RESID 163 (Q): HA 4.226 4.226 4.105 0.121 RESID 163 (Q): CA 57.966 57.966 57.938 0.028 RESID 163 (Q): CB 27.976 27.976 27.279 0.697 RESID 163 (Q): H 8.086 8.086 8.702 -0.616 RESID 164 (G): N 107.393 107.393 106.165 1.228 RESID 164 (G): CA 44.603 44.603 44.204 0.399 RESID 164 (G): H 8.030 8.030 7.853 0.177 RESID 165 (M): N 119.802 119.802 119.227 0.575 RESID 165 (M): HA 4.636 4.636 4.548 0.088 RESID 165 (M): CA 54.567 54.567 55.959 -1.392 RESID 165 (M): CB 34.464 34.464 34.187 0.277 RESID 165 (M): H 7.451 7.451 7.751 -0.300 RESID 166 (D): N 121.681 121.681 119.704 1.977 RESID 166 (D): HA 4.633 4.633 4.642 -0.009 RESID 166 (D): CA 54.181 54.181 54.492 -0.311 RESID 166 (D): CB 40.653 40.653 40.644 0.009 RESID 166 (D): H 8.694 8.694 8.726 -0.032 RESID 167 (T): N 112.609 112.609 115.844 -3.235 RESID 167 (T): HA 4.224 4.224 4.739 -0.515 RESID 167 (T): CA 60.340 60.340 61.077 -0.737 RESID 167 (T): CB 68.416 68.416 68.723 -0.307 RESID 167 (T): H 7.860 7.860 8.400 -0.540 RESID 168 (S): N 118.936 118.936 117.064 1.872 RESID 168 (S): HA 4.158 4.158 4.689 -0.531 RESID 168 (S): CA 60.874 60.874 58.989 1.885 RESID 168 (S): CB 63.123 63.123 63.899 -0.776 RESID 168 (S): H 8.739 8.739 8.628 0.111 RESID 169 (N): N 117.875 117.875 118.367 -0.492 RESID 169 (N): HA 4.773 4.773 4.888 -0.115 RESID 169 (N): CA 52.348 52.348 53.095 -0.747 RESID 169 (N): CB 40.692 40.692 40.413 0.279 RESID 169 (N): H 7.341 7.341 8.138 -0.797 RESID 170 (M): N 123.431 123.431 116.053 7.378 RESID 170 (M): HA 4.600 4.600 3.996 0.604 RESID 170 (M): CA 57.233 57.233 58.665 -1.432 RESID 170 (M): CB 32.751 32.751 30.295 2.456 RESID 170 (M): H 9.186 9.186 8.317 0.869 RESID 171 (D): N 120.825 120.825 120.340 0.485 RESID 171 (D): HA 4.493 4.493 4.301 0.192 RESID 171 (D): CA 57.506 57.506 57.943 -0.437 RESID 171 (D): CB 39.788 39.788 41.099 -1.312 RESID 171 (D): H 8.232 8.232 8.185 0.047 RESID 172 (V): N 122.666 122.666 117.668 4.998 RESID 172 (V): HA 3.778 3.778 3.788 -0.010 RESID 172 (V): CA 65.539 65.539 65.231 0.308 RESID 172 (V): CB 31.855 31.855 31.682 0.173 RESID 172 (V): H 7.872 7.872 7.890 -0.018 RESID 173 (F): N 121.872 121.872 122.413 -0.541 RESID 173 (F): HA 4.380 4.380 4.468 -0.088 RESID 173 (F): CA 61.464 61.464 61.170 0.294 RESID 173 (F): CB 39.274 39.274 38.906 0.368 RESID 173 (F): H 8.250 8.250 7.665 0.585 RESID 174 (V): N 117.535 117.535 119.369 -1.834 RESID 174 (V): HA 3.043 3.043 3.098 -0.055 RESID 174 (V): CA 66.903 66.903 66.076 0.827 RESID 174 (V): CB 31.371 31.371 30.758 0.613 RESID 174 (V): H 8.138 8.138 7.650 0.488 RESID 175 (A): N 121.129 121.129 121.948 -0.819 RESID 175 (A): HA 4.126 4.126 3.952 0.174 RESID 175 (A): CA 54.768 54.768 55.054 -0.286 RESID 175 (A): CB 18.015 18.015 18.413 -0.399 RESID 175 (A): H 7.396 7.396 7.951 -0.555 RESID 176 (Q): N 120.043 120.043 117.035 3.008 RESID 176 (Q): HA 4.079 4.079 4.122 -0.043 RESID 176 (Q): CA 58.962 58.962 58.021 0.941 RESID 176 (Q): CB 28.049 28.049 29.180 -1.131 RESID 176 (Q): H 8.721 8.721 7.513 1.208 RESID 177 (Y): N 127.981 127.981 123.216 4.765 RESID 177 (Y): HA 3.591 3.591 3.996 -0.405 RESID 177 (Y): CA 61.562 61.562 61.560 0.002 RESID 177 (Y): CB 37.978 37.978 38.080 -0.102 RESID 177 (Y): H 9.002 9.002 8.286 0.716 RESID 178 (A): N 119.796 119.796 119.133 0.663 RESID 178 (A): HA 4.030 4.030 3.936 0.094 RESID 178 (A): CA 55.405 55.405 55.320 0.085 RESID 178 (A): CB 17.969 17.969 18.087 -0.118 RESID 178 (A): H 8.392 8.392 8.248 0.144 RESID 179 (D): N 117.823 117.823 118.022 -0.199 RESID 179 (D): HA 4.419 4.419 4.325 0.094 RESID 179 (D): CA 57.296 57.296 57.462 -0.166 RESID 179 (D): CB 41.803 41.803 40.782 1.021 RESID 179 (D): H 8.379 8.379 7.552 0.827 RESID 180 (T): N 117.846 117.846 117.729 0.117 RESID 180 (T): HA 4.179 4.179 3.818 0.361 RESID 180 (T): CA 67.378 67.378 66.757 0.621 RESID 180 (T): CB 67.733 67.733 68.765 -1.032 RESID 180 (T): H 8.255 8.255 8.185 0.070 RESID 181 (V): N 120.101 120.101 121.365 -1.264 RESID 181 (V): HA 3.181 3.181 3.487 -0.306 RESID 181 (V): CA 67.780 67.780 66.866 0.914 RESID 181 (V): CB 30.931 30.931 31.210 -0.279 RESID 181 (V): H 7.772 7.772 8.044 -0.272 RESID 182 (K): N 119.144 119.144 118.322 0.822 RESID 182 (K): HA 3.630 3.630 3.894 -0.264 RESID 182 (K): CA 60.361 60.361 59.182 1.179 RESID 182 (K): CB 32.280 32.280 32.146 0.134 RESID 182 (K): H 7.758 7.758 7.492 0.266 RESID 183 (Q): N 116.269 116.269 118.229 -1.960 RESID 183 (Q): HA 3.985 3.985 4.018 -0.033 RESID 183 (Q): CA 59.283 59.283 58.815 0.468 RESID 183 (Q): CB 29.323 29.323 28.649 0.674 RESID 183 (Q): H 8.114 8.114 7.941 0.173 RESID 184 (L): N 119.688 119.688 118.600 1.088 RESID 184 (L): HA 3.635 3.635 3.992 -0.357 RESID 184 (L): CA 57.041 57.041 56.888 0.153 RESID 184 (L): CB 42.060 42.060 41.813 0.247 RESID 184 (L): H 8.000 8.000 7.665 0.335 RESID 185 (V): N 121.017 121.017 116.975 4.042 RESID 185 (V): HA 3.512 3.512 3.677 -0.165 RESID 185 (V): CA 65.742 65.742 65.272 0.470 RESID 185 (V): CB 31.564 31.564 31.846 -0.282 RESID 185 (V): H 8.494 8.494 7.384 1.110 RESID 186 (E): N 117.535 117.535 115.741 1.794 RESID 186 (E): HA 4.120 4.120 4.327 -0.207 RESID 186 (E): CA 57.159 57.159 56.083 1.076 RESID 186 (E): CB 29.789 29.789 29.896 -0.107 RESID 186 (E): H 7.541 7.541 7.668 -0.127 RESID 187 (K): N 121.929 121.929 120.843 1.086 RESID 187 (K): HA 4.126 4.126 4.513 -0.387 RESID 187 (K): CA 57.748 57.748 55.173 2.575 RESID 187 (K): CB 32.718 32.718 32.667 0.051 RESID 187 (K): H 7.358 7.358 7.275 0.083 N HA C CA CB H RESID 1 (A): 5.256 0.395 ----- -1.467 1.627 -0.623 RESID 2 (Q): 3.767 -0.066 ----- -0.022 -1.320 0.398 RESID 3 (I): 0.353 -0.507 ----- 1.155 -1.688 0.012 RESID 4 (T): 3.593 0.065 ----- 0.748 0.474 1.011 RESID 5 (D): 5.578 -0.065 ----- 0.419 0.483 0.132 RESID 6 (G): 4.117 ----- ----- -1.000 ----- -0.021 RESID 7 (K): 1.718 0.209 ----- -0.513 -1.758 0.756 RESID 8 (Q): 0.244 -0.548 ----- 2.114 -4.128 0.738 RESID 9 (Y): -1.636 -0.353 ----- -0.902 0.063 0.102 RESID 10 (I): -0.039 0.036 ----- 0.681 1.453 0.217 RESID 11 (T): 8.200 -0.619 ----- 2.294 -1.954 0.916 RESID 12 (L): 4.994 -0.273 ----- 0.388 -1.355 0.416 RESID 13 (D): 0.405 -0.066 ----- -0.087 -0.512 0.109 RESID 14 (K): -0.839 0.083 ----- -1.365 -0.777 -0.439 RESID 15 (P): ----- 0.105 ----- -0.512 2.388 ----- RESID 16 (I): ----- -0.033 ----- -3.553 -1.297 ----- RESID 17 (A): 0.736 0.013 ----- 0.072 -0.333 -0.108 RESID 18 (G): ----- ----- ----- -0.200 ----- ----- RESID 20 (P): ----- -0.053 ----- 0.733 -0.675 ----- RESID 23 (L): ----- 0.401 ----- -1.610 -0.407 ----- RESID 24 (E): 7.182 0.479 ----- -1.344 0.748 0.802 RESID 25 (F): 2.464 0.156 ----- -0.904 0.696 0.286 RESID 26 (F): 0.744 -0.424 ----- -0.537 1.834 0.376 RESID 27 (S): -4.132 -0.458 ----- -1.771 -1.180 -1.275 RESID 28 (F): 10.603 1.299 ----- 2.414 -0.131 2.498 RESID 29 (Y): 1.038 -0.062 ----- 1.609 2.178 0.776 RESID 30 (C): -0.074 0.230 ----- -3.534 18.077 -0.127 RESID 31 (P): ----- 0.425 ----- 0.532 -0.425 ----- RESID 32 (H): ----- 0.082 ----- -1.304 1.131 ----- RESID 33 (C): -0.831 0.271 ----- 0.047 8.144 0.822 RESID 34 (Y): 2.594 -1.667 ----- -2.023 -0.953 -0.049 RESID 35 (Q): 1.635 -0.208 ----- -0.436 -0.239 -0.374 RESID 36 (F): 4.337 -0.188 ----- -0.501 0.010 0.155 RESID 37 (E): 1.391 -0.041 ----- 1.953 0.268 0.100 RESID 38 (E): -3.759 0.275 ----- -1.506 -2.181 0.148 RESID 39 (V): -2.659 0.127 ----- -0.101 0.248 -0.697 RESID 40 (L): -1.971 0.117 ----- -0.824 1.277 0.253 RESID 41 (H): -3.128 0.330 ----- -0.988 -1.570 -0.891 RESID 42 (V): 0.098 -0.510 ----- 1.533 0.016 0.172 RESID 43 (S): -1.462 -0.019 ----- -1.139 -0.225 0.054 RESID 44 (D): 1.787 -0.043 ----- 0.232 0.277 0.304 RESID 45 (N): 1.614 -0.152 ----- 0.973 0.979 0.448 RESID 46 (V): 1.074 -0.148 ----- 0.473 -0.271 0.194 RESID 47 (R): -0.514 -0.049 ----- 0.270 0.437 0.639 RESID 48 (Q): -1.791 -0.085 ----- -0.232 0.275 -0.466 RESID 49 (K): 0.143 -0.055 ----- -0.740 -0.778 -0.489 RESID 50 (L): -3.644 0.096 ----- -0.893 -0.871 -0.332 RESID 51 (P): ----- -0.122 ----- 0.243 -1.130 ----- RESID 52 (E): 9.163 -0.156 ----- 1.036 1.078 0.430 RESID 53 (G): 5.348 ----- ----- 0.038 ----- 1.508 RESID 54 (T): 2.014 -0.331 ----- 2.578 -1.340 0.161 RESID 55 (K): 1.119 -0.197 ----- 1.679 -0.221 0.167 RESID 56 (M): -2.650 0.899 ----- -2.393 1.968 -0.384 RESID 57 (T): 4.462 -0.205 ----- 1.270 -0.434 0.824 RESID 58 (K): 5.337 0.742 ----- -2.578 1.357 0.428 RESID 59 (Y): 3.049 0.710 ----- -3.372 -0.230 0.441 RESID 60 (H): 4.200 -0.096 ----- 2.397 -0.028 1.051 RESID 61 (V): -3.904 -0.133 ----- -2.346 -0.344 -1.830 RESID 62 (E): ----- -0.201 ----- -0.994 1.217 ----- RESID 63 (F): -8.904 0.261 ----- -1.944 -1.614 -1.854 RESID 64 (L): 0.275 0.257 ----- -0.346 -0.509 -0.853 RESID 65 (G): 0.214 ----- ----- -0.549 ----- 0.310 RESID 66 (P): ----- 0.232 ----- 0.356 -0.254 ----- RESID 67 (L): -4.684 0.597 ----- -0.952 -0.030 -0.675 RESID 68 (G): -0.773 ----- ----- 2.188 ----- -0.182 RESID 69 (K): 3.641 0.027 ----- 2.254 -0.292 0.751 RESID 70 (D): 3.801 0.168 ----- -0.228 1.737 0.127 RESID 71 (L): -1.165 0.244 ----- -0.865 1.360 1.358 RESID 72 (T): 4.210 0.442 ----- 0.833 0.275 -0.228 RESID 73 (Q): 4.557 -0.126 ----- 0.807 -2.682 0.315 RESID 74 (A): 0.690 0.058 ----- -0.104 0.800 1.456 RESID 75 (W): 0.889 0.413 ----- -1.233 -0.423 0.592 RESID 76 (A): -1.915 0.053 ----- -0.313 2.275 -0.298 RESID 77 (V): 0.933 -0.345 ----- 0.685 -1.375 0.504 RESID 78 (A): -0.396 -0.112 ----- -0.216 -0.532 0.825 RESID 79 (I): 0.321 0.152 ----- -0.741 0.355 0.186 RESID 80 (A): 3.811 -0.176 ----- 0.395 -0.876 0.828 RESID 81 (L): -2.526 -0.086 ----- 0.118 0.673 0.803 RESID 82 (G): 3.272 ----- ----- 1.038 ----- 0.429 RESID 83 (V): -1.642 0.407 ----- -1.871 -1.061 0.376 RESID 84 (E): 2.803 -0.177 ----- 0.947 0.721 1.962 RESID 85 (D): 2.332 0.046 ----- 0.417 -0.353 0.326 RESID 86 (K): 1.821 0.181 ----- -0.597 0.112 -0.116 RESID 87 (I): -4.811 -0.153 ----- -2.161 1.868 -0.237 RESID 88 (T): 0.898 -0.208 ----- 1.984 0.378 -0.646 RESID 89 (A): 0.271 0.243 ----- 1.060 -1.600 0.428 RESID 90 (P): ----- -0.003 ----- -0.286 -0.031 ----- RESID 91 (M): 0.244 0.143 ----- -2.069 -2.530 0.405 RESID 92 (F): 1.761 0.193 ----- 2.935 1.000 -0.290 RESID 93 (E): -2.456 -0.030 ----- -0.379 -0.132 -0.513 RESID 94 (A): 2.115 -0.208 ----- -0.163 -0.293 0.510 RESID 95 (V): -2.017 0.071 ----- 0.356 -0.552 0.447 RESID 96 (Q): -5.420 0.321 ----- 0.207 1.235 -0.093 RESID 97 (K): -1.271 0.549 ----- -1.573 -0.481 0.499 RESID 98 (T): 3.333 -0.080 ----- 0.518 -2.030 0.444 RESID 99 (Q): -0.659 -0.064 ----- -0.082 -0.790 -1.325 RESID 100 (T): -3.565 0.225 ----- -3.076 -0.947 0.711 RESID 101 (V): -0.966 0.459 ----- -2.468 1.031 -0.254 RESID 102 (Q): 1.277 0.050 ----- -0.767 -1.278 0.532 RESID 103 (S): 2.902 0.066 ----- -0.039 0.483 -0.200 RESID 104 (V): -2.216 0.182 ----- -0.920 -0.565 0.032 RESID 105 (A): 3.533 0.142 ----- -0.146 0.414 -0.248 RESID 106 (D): -0.006 -0.080 ----- -0.365 1.767 -0.392 RESID 107 (I): 0.349 -0.491 ----- 0.628 0.148 0.121 RESID 108 (R): 0.130 -0.634 ----- -0.492 1.071 -1.706 RESID 109 (K): -3.153 -0.176 ----- -0.085 -0.015 -0.474 RESID 110 (V): -0.633 -0.138 ----- -0.215 -0.271 -0.245 RESID 111 (F): -0.651 -0.234 ----- -1.268 -0.048 -0.553 RESID 112 (V): 1.599 0.529 ----- -1.196 0.449 0.661 RESID 113 (D): 2.117 -0.006 ----- -0.297 -1.110 0.418 RESID 114 (A): 2.255 0.172 ----- -0.846 -0.892 -0.493 RESID 115 (G): -0.086 ----- ----- 0.450 ----- 0.093 RESID 116 (V): 2.942 -0.279 ----- 0.592 -1.094 0.026 RESID 117 (K): -0.165 -0.074 ----- 0.376 -1.712 0.087 RESID 118 (G): 5.444 ----- ----- 0.972 ----- 0.583 RESID 119 (E): -0.322 -0.112 ----- 1.347 -0.744 0.854 RESID 120 (D): -0.316 0.104 ----- -0.637 -1.407 -0.524 RESID 121 (Y): 3.112 -0.343 ----- -0.051 -0.474 -0.043 RESID 122 (D): 1.629 -0.274 ----- 0.831 -1.336 0.766 RESID 123 (A): -0.866 0.075 ----- -0.520 -0.780 -0.053 RESID 124 (A): -1.911 0.047 ----- -0.448 0.412 -0.269 RESID 125 (W): 1.882 -0.770 ----- 0.924 -1.023 0.734 RESID 126 (N): -1.688 0.170 ----- -0.025 -0.033 -0.793 RESID 127 (S): 0.538 0.394 ----- 1.939 1.441 0.157 RESID 128 (F): ----- -0.011 ----- 2.608 1.266 ----- RESID 129 (V): -0.755 0.075 ----- -1.495 0.343 0.575 RESID 130 (V): 4.054 0.049 ----- 0.154 -0.097 -0.582 RESID 131 (K): 1.996 -0.089 ----- -0.656 -0.570 0.118 RESID 132 (S): 1.056 -0.215 ----- -0.052 -0.647 -0.046 RESID 133 (L): 0.841 0.226 ----- -0.415 2.246 0.576 RESID 134 (V): 4.388 -0.403 ----- 2.428 0.004 0.164 RESID 135 (A): 1.431 0.227 ----- -0.532 -0.668 -0.535 RESID 136 (Q): 1.549 0.066 ----- 0.035 0.429 0.520 RESID 137 (Q): 1.802 -0.600 ----- 1.583 2.457 0.309 RESID 138 (E): 0.151 -0.253 ----- -0.745 -0.595 -0.565 RESID 139 (K): 3.406 -0.030 ----- 0.480 0.145 0.444 RESID 140 (A): 3.062 -0.268 ----- 2.420 -2.321 0.658 RESID 141 (A): -1.660 -1.091 ----- 1.993 -2.970 -0.738 RESID 142 (A): 1.301 -0.432 ----- 2.686 -1.611 -0.209 RESID 143 (D): 1.554 -0.126 ----- 0.113 -1.556 1.146 RESID 144 (L): ----- -0.704 ----- -1.625 -0.123 ----- RESID 145 (Q): -2.746 -0.437 ----- -1.206 -2.470 -0.050 RESID 146 (L): 0.422 -0.349 ----- 1.137 0.334 -0.441 RESID 147 (Q): 7.873 0.474 ----- -1.356 3.165 0.656 RESID 148 (G): 1.540 ----- ----- 0.573 ----- -0.165 RESID 149 (V): -7.711 -0.017 ----- -0.776 2.737 0.159 RESID 150 (P): ----- -0.031 ----- -0.366 2.091 ----- RESID 151 (A): 2.840 0.088 ----- 0.421 1.972 -0.497 RESID 152 (M): 1.092 0.516 ----- 0.039 0.120 -0.319 RESID 153 (Y): 0.226 0.684 ----- -1.903 3.023 0.159 RESID 154 (V): -1.423 ----- ----- ----- 1.990 0.587 RESID 155 (N): ----- -0.042 ----- 1.611 -2.823 ----- RESID 156 (G): -4.729 ----- ----- -0.620 ----- 0.657 RESID 157 (K): -6.662 0.588 ----- -1.252 4.357 -0.182 RESID 158 (Y): 1.738 0.235 ----- -0.348 2.284 0.277 RESID 159 (Q): 3.212 -0.311 ----- -0.084 -0.745 1.139 RESID 160 (L): 6.849 -0.201 ----- -1.637 -1.362 0.170 RESID 161 (N): -2.774 0.286 ----- -0.561 -0.370 -0.087 RESID 162 (P): ----- 0.025 ----- -0.413 -0.267 ----- RESID 163 (Q): -2.505 0.121 ----- 0.028 0.697 -0.616 RESID 164 (G): 1.228 ----- ----- 0.399 ----- 0.177 RESID 165 (M): 0.575 0.088 ----- -1.392 0.277 -0.300 RESID 166 (D): 1.977 -0.009 ----- -0.311 0.009 -0.032 RESID 167 (T): -3.235 -0.515 ----- -0.737 -0.307 -0.540 RESID 168 (S): 1.872 -0.531 ----- 1.885 -0.776 0.111 RESID 169 (N): -0.492 -0.115 ----- -0.747 0.279 -0.797 RESID 170 (M): 7.378 0.604 ----- -1.432 2.456 0.869 RESID 171 (D): 0.485 0.192 ----- -0.437 -1.312 0.047 RESID 172 (V): 4.998 -0.010 ----- 0.308 0.173 -0.018 RESID 173 (F): -0.541 -0.088 ----- 0.294 0.368 0.585 RESID 174 (V): -1.834 -0.055 ----- 0.827 0.613 0.488 RESID 175 (A): -0.819 0.174 ----- -0.286 -0.399 -0.555 RESID 176 (Q): 3.008 -0.043 ----- 0.941 -1.131 1.208 RESID 177 (Y): 4.765 -0.405 ----- 0.002 -0.102 0.716 RESID 178 (A): 0.663 0.094 ----- 0.085 -0.118 0.144 RESID 179 (D): -0.199 0.094 ----- -0.166 1.021 0.827 RESID 180 (T): 0.117 0.361 ----- 0.621 -1.032 0.070 RESID 181 (V): -1.264 -0.306 ----- 0.914 -0.279 -0.272 RESID 182 (K): 0.822 -0.264 ----- 1.179 0.134 0.266 RESID 183 (Q): -1.960 -0.033 ----- 0.468 0.674 0.173 RESID 184 (L): 1.088 -0.357 ----- 0.153 0.247 0.335 RESID 185 (V): 4.042 -0.165 ----- 0.470 -0.282 1.110 RESID 186 (E): 1.794 -0.207 ----- 1.076 -0.107 -0.127 RESID 187 (K): 1.086 -0.387 ----- 2.575 0.051 0.083 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 168 Average Difference: -0.839 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 195 Average Difference: -0.012 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 184 Average Difference: 0.055 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.966 ppm Count: 174 Average Difference: -0.108 +/- 1.968 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 168 Average Difference: -0.141 +/- 0.628 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.682 0.089 RESID 0 (N): CA 53.288 53.288 53.693 -0.405 RESID 0 (N): CB 38.921 38.921 38.689 0.232 RESID 1 (A): N 125.275 125.275 121.921 3.354 RESID 1 (A): HA 4.319 4.319 4.202 0.117 RESID 1 (A): CA 52.033 52.033 52.336 -0.303 RESID 1 (A): CB 19.124 19.124 17.368 1.756 RESID 1 (A): H 8.441 8.441 8.208 0.233 RESID 2 (Q): N 121.120 121.120 118.097 3.023 RESID 2 (Q): HA 4.479 4.479 4.555 -0.076 RESID 2 (Q): CA 55.413 55.413 55.482 -0.069 RESID 2 (Q): CB 29.494 29.494 32.234 -2.740 RESID 2 (Q): H 8.334 8.334 7.975 0.359 RESID 3 (I): N 120.380 120.380 120.761 -0.381 RESID 3 (I): HA 4.411 4.411 4.726 -0.315 RESID 3 (I): CA 60.793 60.793 59.695 1.098 RESID 3 (I): CB 39.691 39.691 40.272 -0.581 RESID 3 (I): H 8.197 8.197 8.255 -0.058 RESID 4 (T): N 120.223 120.223 117.744 2.479 RESID 4 (T): HA 4.566 4.566 4.527 0.039 RESID 4 (T): CA 61.500 61.500 61.637 -0.137 RESID 4 (T): CB 71.727 71.727 70.780 0.947 RESID 4 (T): H 9.119 9.119 8.258 0.861 RESID 5 (D): N 128.193 128.193 125.622 2.571 RESID 5 (D): HA 3.146 3.146 2.945 0.201 RESID 5 (D): CA 55.349 55.349 55.087 0.262 RESID 5 (D): CB 41.001 41.001 41.088 -0.087 RESID 5 (D): H 8.510 8.510 8.525 -0.015 RESID 6 (G): N 117.400 117.400 114.415 2.985 RESID 6 (G): CA 44.982 44.982 45.732 -0.750 RESID 6 (G): H 8.608 8.608 8.493 0.115 RESID 7 (K): N 122.122 122.122 121.281 0.841 RESID 7 (K): HA 4.602 4.602 4.374 0.228 RESID 7 (K): CA 56.664 56.664 57.099 -0.435 RESID 7 (K): CB 31.763 31.763 33.094 -1.331 RESID 7 (K): H 8.131 8.131 7.483 0.648 RESID 8 (Q): N 115.920 115.920 115.738 0.182 RESID 8 (Q): HA 4.129 4.129 4.396 -0.267 RESID 8 (Q): CA 59.067 59.067 57.282 1.785 RESID 8 (Q): CB 27.086 27.086 30.410 -3.324 RESID 8 (Q): H 8.548 8.548 7.782 0.766 RESID 9 (Y): N 112.118 112.118 113.837 -1.719 RESID 9 (Y): HA 5.118 5.118 5.487 -0.369 RESID 9 (Y): CA 54.738 54.738 55.529 -0.791 RESID 9 (Y): CB 41.177 41.177 41.333 -0.156 RESID 9 (Y): H 7.572 7.572 7.391 0.181 RESID 10 (I): N 119.488 119.488 117.649 1.839 RESID 10 (I): HA 4.581 4.581 4.700 -0.119 RESID 10 (I): CA 58.998 58.998 58.600 0.398 RESID 10 (I): CB 42.003 42.003 41.636 0.367 RESID 10 (I): H 9.365 9.365 9.223 0.142 RESID 11 (T): N 126.054 126.054 117.540 8.514 RESID 11 (T): HA 4.837 4.837 5.129 -0.292 RESID 11 (T): CA 63.376 63.376 61.105 2.272 RESID 11 (T): CB 68.487 68.487 70.832 -2.345 RESID 11 (T): H 9.153 9.153 8.089 1.064 RESID 12 (L): N 129.370 129.370 123.957 5.413 RESID 12 (L): HA 4.249 4.249 4.504 -0.255 RESID 12 (L): CA 55.286 55.286 54.681 0.605 RESID 12 (L): CB 41.506 41.506 42.439 -0.933 RESID 12 (L): H 8.636 8.636 8.080 0.556 RESID 13 (D): N 122.179 122.179 121.486 0.693 RESID 13 (D): HA 4.438 4.438 4.513 -0.075 RESID 13 (D): CA 55.724 55.724 55.820 -0.096 RESID 13 (D): CB 40.885 40.885 41.325 -0.440 RESID 13 (D): H 8.494 8.494 8.392 0.102 RESID 14 (K): N 119.361 119.361 120.389 -1.028 RESID 14 (K): HA 4.762 4.762 4.642 0.120 RESID 14 (K): CA 52.487 52.487 53.799 -1.312 RESID 14 (K): CB 32.903 32.903 33.944 -1.041 RESID 14 (K): H 7.714 7.714 8.083 -0.369 RESID 15 (P): HA 4.603 4.603 4.344 0.259 RESID 15 (P): CA 62.261 62.261 62.859 -0.598 RESID 15 (P): CB 32.697 32.697 32.330 0.367 RESID 16 (I): HA 4.362 4.362 4.273 0.089 RESID 16 (I): CA 58.576 58.576 59.395 -0.819 RESID 16 (I): CB 38.242 38.242 41.077 -2.835 RESID 17 (A): N 130.287 130.287 127.005 3.282 RESID 17 (A): HA 4.348 4.348 4.513 -0.165 RESID 17 (A): CA 52.651 52.651 52.234 0.417 RESID 17 (A): CB 19.344 19.344 19.183 0.161 RESID 17 (A): H 8.396 8.396 8.283 0.113 RESID 18 (G): CA 45.218 45.218 44.824 0.394 RESID 20 (P): HA 4.401 4.401 4.538 -0.137 RESID 20 (P): CA 63.392 63.392 62.376 1.016 RESID 20 (P): CB 31.678 31.678 32.658 -0.981 RESID 23 (L): HA 5.038 5.038 4.608 0.430 RESID 23 (L): CA 52.966 52.966 54.547 -1.581 RESID 23 (L): CB 46.113 46.113 46.192 -0.079 RESID 24 (E): N 127.720 127.720 119.040 8.680 RESID 24 (E): HA 5.605 5.605 5.135 0.470 RESID 24 (E): CA 53.438 53.438 55.343 -1.905 RESID 24 (E): CB 33.704 33.704 32.287 1.417 RESID 24 (E): H 8.973 8.973 8.176 0.797 RESID 25 (F): N 121.108 121.108 122.383 -1.275 RESID 25 (F): HA 6.066 6.066 5.779 0.287 RESID 25 (F): CA 55.945 55.945 56.418 -0.473 RESID 25 (F): CB 44.006 44.006 41.898 2.108 RESID 25 (F): H 9.266 9.266 9.040 0.226 RESID 26 (F): N 120.125 120.125 119.875 0.250 RESID 26 (F): HA 4.781 4.781 4.971 -0.190 RESID 26 (F): CA 54.838 54.838 56.030 -1.192 RESID 26 (F): CB 43.604 43.604 41.727 1.877 RESID 26 (F): H 8.957 8.957 7.891 1.066 RESID 27 (S): N 109.643 109.643 112.441 -2.798 RESID 27 (S): HA 3.584 3.584 3.719 -0.135 RESID 27 (S): CA 54.556 54.556 55.098 -0.542 RESID 27 (S): CB 64.711 64.711 65.315 -0.604 RESID 27 (S): H 6.543 6.543 8.120 -1.577 RESID 28 (F): N 132.096 132.096 119.816 12.280 RESID 28 (F): HA 4.367 4.367 4.094 0.273 RESID 28 (F): CA 62.530 62.530 59.139 3.391 RESID 28 (F): CB 38.643 38.643 39.426 -0.783 RESID 28 (F): H 11.199 11.199 8.493 2.706 RESID 29 (Y): N 115.582 115.582 116.323 -0.741 RESID 29 (Y): HA 4.369 4.369 4.563 -0.194 RESID 29 (Y): CA 59.845 59.845 58.492 1.353 RESID 29 (Y): CB 39.781 39.781 37.470 2.311 RESID 29 (Y): H 8.619 8.619 8.015 0.604 RESID 30 (C): N 121.025 121.025 117.354 3.671 RESID 30 (C): HA 5.006 5.006 4.856 0.150 RESID 30 (C): CA 52.459 52.459 55.398 -2.938 RESID 30 (C): CB 46.378 46.378 28.871 17.507 RESID 30 (C): H 7.284 7.284 8.086 -0.802 RESID 31 (P): HA 5.077 5.077 4.813 0.264 RESID 31 (P): CA 65.973 65.973 65.127 0.846 RESID 31 (P): CB 32.208 32.208 32.389 -0.180 RESID 32 (H): HA 4.604 4.604 4.170 0.434 RESID 32 (H): CA 58.447 58.447 60.193 -1.746 RESID 32 (H): CB 30.054 30.054 28.662 1.392 RESID 33 (C): N 117.365 117.365 117.140 0.225 RESID 33 (C): HA 4.539 4.539 3.982 0.557 RESID 33 (C): CA 63.192 63.192 62.398 0.795 RESID 33 (C): CB 33.843 33.843 25.847 7.996 RESID 33 (C): H 8.921 8.921 8.649 0.272 RESID 34 (Y): N 123.491 123.491 120.555 2.936 RESID 34 (Y): HA 2.762 2.762 3.804 -1.042 RESID 34 (Y): CA 60.433 60.433 62.181 -1.748 RESID 34 (Y): CB 37.485 37.485 38.409 -0.924 RESID 34 (Y): H 7.650 7.650 7.750 -0.100 RESID 35 (Q): N 118.639 118.639 117.304 1.335 RESID 35 (Q): HA 3.712 3.712 3.883 -0.171 RESID 35 (Q): CA 58.410 58.410 58.817 -0.407 RESID 35 (Q): CB 27.933 27.933 28.173 -0.240 RESID 35 (Q): H 7.641 7.641 8.000 -0.359 RESID 36 (F): N 121.254 121.254 116.383 4.871 RESID 36 (F): HA 4.030 4.030 4.170 -0.140 RESID 36 (F): CA 60.801 60.801 59.918 0.883 RESID 36 (F): CB 38.919 38.919 38.455 0.464 RESID 36 (F): H 8.721 8.721 8.738 -0.017 RESID 37 (E): N 116.279 116.279 115.039 1.240 RESID 37 (E): HA 4.327 4.327 4.252 0.075 RESID 37 (E): CA 57.784 57.784 55.407 2.377 RESID 37 (E): CB 30.856 30.856 30.453 0.403 RESID 37 (E): H 7.705 7.705 7.349 0.356 RESID 38 (E): N 112.285 112.285 115.953 -3.668 RESID 38 (E): HA 4.006 4.006 3.993 0.013 RESID 38 (E): CA 55.578 55.578 56.466 -0.888 RESID 38 (E): CB 29.783 29.783 31.946 -2.163 RESID 38 (E): H 7.870 7.870 7.809 0.061 RESID 39 (V): N 117.365 117.365 118.609 -1.244 RESID 39 (V): HA 4.008 4.008 4.022 -0.014 RESID 39 (V): CA 63.965 63.965 62.590 1.375 RESID 39 (V): CB 32.360 32.360 32.682 -0.322 RESID 39 (V): H 6.850 6.850 7.586 -0.736 RESID 40 (L): N 116.098 116.098 117.789 -1.691 RESID 40 (L): HA 4.093 4.093 4.020 0.073 RESID 40 (L): CA 55.099 55.099 55.891 -0.792 RESID 40 (L): CB 43.113 43.113 42.084 1.028 RESID 40 (L): H 8.171 8.171 7.892 0.279 RESID 41 (H): N 111.930 111.930 115.164 -3.234 RESID 41 (H): HA 4.506 4.506 4.383 0.122 RESID 41 (H): CA 55.467 55.467 56.801 -1.335 RESID 41 (H): CB 25.603 25.603 27.078 -1.475 RESID 41 (H): H 6.459 6.459 7.308 -0.849 RESID 42 (V): N 120.465 120.465 120.665 -0.200 RESID 42 (V): HA 3.028 3.028 3.531 -0.503 RESID 42 (V): CA 67.972 67.972 66.715 1.257 RESID 42 (V): CB 30.886 30.886 30.832 0.054 RESID 42 (V): H 8.621 8.621 8.318 0.303 RESID 43 (S): N 113.968 113.968 115.311 -1.343 RESID 43 (S): HA 4.002 4.002 4.079 -0.077 RESID 43 (S): CA 61.242 61.242 62.234 -0.992 RESID 43 (S): CB 62.565 62.565 62.673 -0.108 RESID 43 (S): H 8.040 8.040 7.956 0.084 RESID 44 (D): N 121.731 121.731 121.544 0.187 RESID 44 (D): HA 4.414 4.414 4.461 -0.047 RESID 44 (D): CA 57.232 57.232 56.987 0.245 RESID 44 (D): CB 41.032 41.032 40.702 0.330 RESID 44 (D): H 8.215 8.215 8.459 -0.244 RESID 45 (N): N 118.906 118.906 118.587 0.319 RESID 45 (N): HA 4.272 4.272 4.461 -0.189 RESID 45 (N): CA 57.322 57.322 56.282 1.040 RESID 45 (N): CB 39.627 39.627 38.767 0.860 RESID 45 (N): H 7.860 7.860 7.696 0.164 RESID 46 (V): N 119.934 119.934 118.431 1.503 RESID 46 (V): HA 3.465 3.465 3.714 -0.249 RESID 46 (V): CA 66.801 66.801 65.552 1.249 RESID 46 (V): CB 31.349 31.349 31.140 0.209 RESID 46 (V): H 8.583 8.583 8.229 0.354 RESID 47 (R): N 119.655 119.655 120.619 -0.964 RESID 47 (R): HA 3.821 3.821 3.982 -0.161 RESID 47 (R): CA 59.802 59.802 59.407 0.395 RESID 47 (R): CB 30.338 30.338 29.919 0.419 RESID 47 (R): H 8.522 8.522 8.010 0.512 RESID 48 (Q): N 115.072 115.072 117.066 -1.994 RESID 48 (Q): HA 4.118 4.118 4.185 -0.067 RESID 48 (Q): CA 57.729 57.729 58.007 -0.278 RESID 48 (Q): CB 29.010 29.010 28.647 0.363 RESID 48 (Q): H 7.605 7.605 7.743 -0.138 RESID 49 (K): N 116.858 116.858 115.977 0.881 RESID 49 (K): HA 4.422 4.422 4.499 -0.077 RESID 49 (K): CA 54.805 54.805 55.779 -0.974 RESID 49 (K): CB 33.648 33.648 34.354 -0.706 RESID 49 (K): H 7.460 7.460 8.017 -0.557 RESID 50 (L): N 119.786 119.786 123.076 -3.290 RESID 50 (L): HA 4.399 4.399 4.308 0.091 RESID 50 (L): CA 52.928 52.928 53.511 -0.583 RESID 50 (L): CB 40.954 40.954 41.814 -0.860 RESID 50 (L): H 7.215 7.215 7.413 -0.198 RESID 51 (P): HA 4.476 4.476 4.530 -0.054 RESID 51 (P): CA 62.272 62.272 62.219 0.053 RESID 51 (P): CB 31.454 31.454 32.595 -1.141 RESID 52 (E): N 126.400 126.400 121.621 4.779 RESID 52 (E): HA 4.100 4.100 4.222 -0.122 RESID 52 (E): CA 58.115 58.115 56.617 1.498 RESID 52 (E): CB 29.336 29.336 28.804 0.532 RESID 52 (E): H 8.935 8.935 8.720 0.215 RESID 53 (G): N 113.671 113.671 112.966 0.705 RESID 53 (G): CA 44.846 44.846 45.680 -0.834 RESID 53 (G): H 8.948 8.948 8.363 0.585 RESID 54 (T): N 118.129 118.129 117.269 0.860 RESID 54 (T): HA 4.161 4.161 4.001 0.160 RESID 54 (T): CA 63.707 63.707 64.529 -0.823 RESID 54 (T): CB 68.784 68.784 68.866 -0.082 RESID 54 (T): H 7.696 7.696 7.625 0.071 RESID 55 (K): N 129.892 129.892 120.011 9.881 RESID 55 (K): HA 4.375 4.375 4.089 0.286 RESID 55 (K): CA 55.835 55.835 56.967 -1.132 RESID 55 (K): CB 33.448 33.448 32.429 1.019 RESID 55 (K): H 8.757 8.757 8.375 0.382 RESID 56 (M): N 125.391 125.391 124.768 0.623 RESID 56 (M): HA 5.258 5.258 4.307 0.951 RESID 56 (M): CA 54.436 54.436 57.059 -2.623 RESID 56 (M): CB 34.394 34.394 33.169 1.225 RESID 56 (M): H 8.512 8.512 8.621 -0.109 RESID 57 (T): N 124.711 124.711 119.936 4.775 RESID 57 (T): HA 4.390 4.390 4.703 -0.313 RESID 57 (T): CA 61.942 61.942 60.969 0.973 RESID 57 (T): CB 70.952 70.952 71.606 -0.654 RESID 57 (T): H 8.830 8.830 8.111 0.719 RESID 58 (K): N 126.113 126.113 120.651 5.462 RESID 58 (K): HA 5.282 5.282 4.968 0.314 RESID 58 (K): CA 54.501 54.501 56.328 -1.827 RESID 58 (K): CB 35.417 35.417 34.576 0.841 RESID 58 (K): H 8.739 8.739 8.696 0.043 RESID 59 (Y): N 127.472 127.472 124.136 3.336 RESID 59 (Y): HA 5.626 5.626 4.823 0.803 RESID 59 (Y): CA 51.825 51.825 56.214 -4.389 RESID 59 (Y): CB 40.685 40.685 40.803 -0.118 RESID 59 (Y): H 9.524 9.524 8.794 0.730 RESID 60 (H): N 123.656 123.656 121.024 2.632 RESID 60 (H): HA 4.384 4.384 4.743 -0.359 RESID 60 (H): CA 55.467 55.467 55.050 0.417 RESID 60 (H): CB 30.819 30.819 31.412 -0.593 RESID 60 (H): H 9.284 9.284 8.536 0.748 RESID 61 (V): N 112.397 112.397 116.372 -3.975 RESID 61 (V): HA 4.737 4.737 4.658 0.079 RESID 61 (V): CA 58.079 58.079 59.674 -1.595 RESID 61 (V): CB 33.885 33.885 35.738 -1.853 RESID 61 (V): H 6.262 6.262 7.092 -0.830 RESID 62 (E): HA 4.041 4.041 4.513 -0.472 RESID 62 (E): CA 56.328 56.328 57.317 -0.989 RESID 62 (E): CB 29.752 29.752 29.083 0.669 RESID 63 (F): N 111.215 111.215 120.011 -8.796 RESID 63 (F): HA 4.571 4.571 4.314 0.257 RESID 63 (F): CA 57.709 57.709 59.328 -1.619 RESID 63 (F): CB 37.605 37.605 39.928 -2.323 RESID 63 (F): H 6.419 6.419 7.647 -1.228 RESID 64 (L): N 119.701 119.701 117.379 2.322 RESID 64 (L): HA 4.695 4.695 3.325 1.370 RESID 64 (L): CA 53.812 53.812 56.331 -2.519 RESID 64 (L): CB 44.338 44.338 40.533 3.805 RESID 64 (L): H 6.396 6.396 7.044 -0.648 RESID 65 (G): N 108.957 108.957 105.745 3.212 RESID 65 (G): CA 43.178 43.178 43.464 -0.286 RESID 65 (G): H 8.084 8.084 7.872 0.212 RESID 66 (P): HA 4.411 4.411 4.218 0.193 RESID 66 (P): CA 64.995 64.995 64.705 0.290 RESID 66 (P): CB 31.791 31.791 31.950 -0.158 RESID 67 (L): N 114.479 114.479 118.605 -4.126 RESID 67 (L): HA 5.467 5.467 4.484 0.983 RESID 67 (L): CA 52.893 52.893 54.668 -1.775 RESID 67 (L): CB 40.438 40.438 41.141 -0.703 RESID 67 (L): H 7.484 7.484 8.208 -0.724 RESID 68 (G): N 108.957 108.957 109.272 -0.315 RESID 68 (G): CA 49.507 49.507 47.438 2.069 RESID 68 (G): H 7.659 7.659 7.993 -0.334 RESID 69 (K): N 124.459 124.459 121.467 2.992 RESID 69 (K): HA 4.046 4.046 4.046 -0.000 RESID 69 (K): CA 61.036 61.036 58.770 2.266 RESID 69 (K): CB 31.592 31.592 31.957 -0.365 RESID 69 (K): H 9.149 9.149 7.893 1.256 RESID 70 (D): N 122.631 122.631 119.895 2.736 RESID 70 (D): HA 4.715 4.715 4.527 0.188 RESID 70 (D): CA 57.895 57.895 57.546 0.349 RESID 70 (D): CB 42.157 42.157 40.999 1.158 RESID 70 (D): H 8.519 8.519 8.130 0.389 RESID 71 (L): N 119.276 119.276 120.193 -0.917 RESID 71 (L): HA 4.237 4.237 4.002 0.235 RESID 71 (L): CA 57.277 57.277 58.201 -0.924 RESID 71 (L): CB 43.077 43.077 41.565 1.512 RESID 71 (L): H 9.421 9.421 7.709 1.712 RESID 72 (T): N 119.204 119.204 114.262 4.942 RESID 72 (T): HA 4.033 4.033 4.126 -0.093 RESID 72 (T): CA 67.403 67.403 66.993 0.410 RESID 72 (T): CB 68.170 68.170 68.490 -0.320 RESID 72 (T): H 7.762 7.762 8.327 -0.565 RESID 73 (Q): N 125.845 125.845 121.530 4.315 RESID 73 (Q): HA 3.663 3.663 3.731 -0.068 RESID 73 (Q): CA 59.403 59.403 58.686 0.717 RESID 73 (Q): CB 25.559 25.559 28.120 -2.561 RESID 73 (Q): H 7.822 7.822 7.670 0.152 RESID 74 (A): N 123.013 123.013 122.388 0.625 RESID 74 (A): HA 4.133 4.133 4.015 0.118 RESID 74 (A): CA 54.904 54.904 54.995 -0.091 RESID 74 (A): CB 19.150 19.150 18.174 0.976 RESID 74 (A): H 8.966 8.966 8.561 0.405 RESID 75 (W): N 120.717 120.717 119.548 1.169 RESID 75 (W): HA 4.899 4.899 4.367 0.532 RESID 75 (W): CA 59.072 59.072 60.477 -1.405 RESID 75 (W): CB 29.591 29.591 29.596 -0.005 RESID 75 (W): H 8.932 8.932 8.765 0.167 RESID 76 (A): N 119.394 119.394 120.964 -1.570 RESID 76 (A): HA 3.975 3.975 3.892 0.083 RESID 76 (A): CA 54.878 54.878 55.218 -0.340 RESID 76 (A): CB 20.165 20.165 18.059 2.106 RESID 76 (A): H 7.650 7.650 7.759 -0.109 RESID 77 (V): N 119.658 119.658 119.751 -0.093 RESID 77 (V): HA 3.224 3.224 3.600 -0.376 RESID 77 (V): CA 66.908 66.908 66.005 0.903 RESID 77 (V): CB 30.117 30.117 30.763 -0.646 RESID 77 (V): H 8.074 8.074 7.519 0.555 RESID 78 (A): N 121.951 121.951 122.729 -0.778 RESID 78 (A): HA 4.024 4.024 4.062 -0.038 RESID 78 (A): CA 54.841 54.841 55.295 -0.454 RESID 78 (A): CB 17.499 17.499 18.018 -0.519 RESID 78 (A): H 8.421 8.421 7.618 0.803 RESID 79 (I): N 118.384 118.384 118.095 0.289 RESID 79 (I): HA 3.616 3.616 3.457 0.159 RESID 79 (I): CA 63.984 63.984 64.766 -0.782 RESID 79 (I): CB 38.196 38.196 37.917 0.279 RESID 79 (I): H 8.122 8.122 8.057 0.065 RESID 80 (A): N 124.708 124.708 121.508 3.200 RESID 80 (A): HA 3.978 3.978 4.104 -0.126 RESID 80 (A): CA 54.915 54.915 54.678 0.237 RESID 80 (A): CB 18.105 18.105 18.967 -0.862 RESID 80 (A): H 8.694 8.694 7.906 0.788 RESID 81 (L): N 114.303 114.303 117.031 -2.728 RESID 81 (L): HA 4.380 4.380 4.356 0.024 RESID 81 (L): CA 54.582 54.582 54.680 -0.098 RESID 81 (L): CB 43.212 43.212 42.348 0.864 RESID 81 (L): H 8.469 8.469 8.085 0.384 RESID 82 (G): N 112.196 112.196 109.834 2.362 RESID 82 (G): CA 46.958 46.958 45.802 1.156 RESID 82 (G): H 7.955 7.955 7.486 0.469 RESID 83 (V): N 109.426 109.426 114.660 -5.234 RESID 83 (V): HA 4.921 4.921 4.525 0.396 RESID 83 (V): CA 59.182 59.182 60.479 -1.297 RESID 83 (V): CB 31.441 31.441 32.434 -0.993 RESID 83 (V): H 8.267 8.267 8.076 0.191 RESID 84 (E): N 127.081 127.081 123.167 3.914 RESID 84 (E): HA 3.584 3.584 3.629 -0.045 RESID 84 (E): CA 61.356 61.356 60.986 0.370 RESID 84 (E): CB 28.970 28.970 28.866 0.104 RESID 84 (E): H 10.566 10.566 8.274 2.292 RESID 85 (D): N 117.467 117.467 117.689 -0.222 RESID 85 (D): HA 4.587 4.587 4.574 0.013 RESID 85 (D): CA 56.279 56.279 57.131 -0.852 RESID 85 (D): CB 39.732 39.732 40.226 -0.494 RESID 85 (D): H 8.946 8.946 8.919 0.027 RESID 86 (K): N 119.121 119.121 117.142 1.979 RESID 86 (K): HA 4.419 4.419 4.216 0.203 RESID 86 (K): CA 57.179 57.179 57.963 -0.784 RESID 86 (K): CB 33.426 33.426 33.114 0.312 RESID 86 (K): H 7.745 7.745 7.652 0.093 RESID 87 (I): N 108.193 108.193 112.527 -4.334 RESID 87 (I): HA 4.238 4.238 4.305 -0.067 RESID 87 (I): CA 59.320 59.320 61.874 -2.554 RESID 87 (I): CB 40.000 40.000 37.973 2.027 RESID 87 (I): H 7.343 7.343 7.506 -0.163 RESID 88 (T): N 119.455 119.455 118.537 0.918 RESID 88 (T): HA 4.053 4.053 4.308 -0.255 RESID 88 (T): CA 69.780 69.780 68.057 1.723 RESID 88 (T): CB 68.491 68.491 68.467 0.024 RESID 88 (T): H 7.746 7.746 8.064 -0.318 RESID 89 (A): N 123.122 123.122 123.262 -0.140 RESID 89 (A): HA 4.600 4.600 4.307 0.293 RESID 89 (A): CA 57.291 57.291 56.651 0.640 RESID 89 (A): CB 15.197 15.197 16.523 -1.326 RESID 89 (A): H 9.125 9.125 8.840 0.285 RESID 90 (P): HA 4.416 4.416 4.332 0.084 RESID 90 (P): CA 65.221 65.221 65.315 -0.094 RESID 90 (P): CB 31.411 31.411 31.353 0.058 RESID 91 (M): N 119.468 119.468 119.192 0.276 RESID 91 (M): HA 4.370 4.370 3.880 0.490 RESID 91 (M): CA 56.901 56.901 59.545 -2.644 RESID 91 (M): CB 30.059 30.059 32.302 -2.243 RESID 91 (M): H 8.176 8.176 7.645 0.531 RESID 92 (F): N 120.720 120.720 117.815 2.905 RESID 92 (F): HA 4.518 4.518 4.308 0.210 RESID 92 (F): CA 63.883 63.883 62.097 1.786 RESID 92 (F): CB 39.324 39.324 38.622 0.702 RESID 92 (F): H 8.650 8.650 8.223 0.427 RESID 93 (E): N 117.705 117.705 119.859 -2.154 RESID 93 (E): HA 4.066 4.066 4.085 -0.019 RESID 93 (E): CA 59.403 59.403 59.880 -0.477 RESID 93 (E): CB 29.642 29.642 29.824 -0.182 RESID 93 (E): H 8.240 8.240 8.279 -0.039 RESID 94 (A): N 123.067 123.067 120.189 2.878 RESID 94 (A): HA 4.451 4.451 4.519 -0.068 RESID 94 (A): CA 53.995 53.995 54.279 -0.284 RESID 94 (A): CB 19.003 19.003 19.295 -0.292 RESID 94 (A): H 8.431 8.431 7.522 0.909 RESID 95 (V): N 115.582 115.582 115.878 -0.296 RESID 95 (V): HA 3.722 3.722 4.002 -0.280 RESID 95 (V): CA 65.804 65.804 64.884 0.920 RESID 95 (V): CB 31.739 31.739 32.396 -0.657 RESID 95 (V): H 8.467 8.467 7.900 0.567 RESID 96 (Q): N 113.295 113.295 117.272 -3.977 RESID 96 (Q): HA 4.551 4.551 4.422 0.129 RESID 96 (Q): CA 58.226 58.226 57.000 1.226 RESID 96 (Q): CB 30.679 30.679 30.382 0.297 RESID 96 (Q): H 8.184 8.184 8.161 0.023 RESID 97 (K): N 118.621 118.621 120.777 -2.156 RESID 97 (K): HA 4.687 4.687 4.119 0.568 RESID 97 (K): CA 57.159 57.159 58.849 -1.690 RESID 97 (K): CB 32.542 32.542 33.003 -0.461 RESID 97 (K): H 8.231 8.231 7.820 0.411 RESID 98 (T): N 110.486 110.486 107.977 2.509 RESID 98 (T): HA 4.285 4.285 4.337 -0.052 RESID 98 (T): CA 62.420 62.420 62.214 0.206 RESID 98 (T): CB 68.343 68.343 69.866 -1.523 RESID 98 (T): H 8.612 8.612 8.163 0.449 RESID 99 (Q): N 115.751 115.751 117.502 -1.751 RESID 99 (Q): HA 4.185 4.185 4.100 0.085 RESID 99 (Q): CA 56.986 56.986 57.041 -0.055 RESID 99 (Q): CB 25.623 25.623 26.298 -0.675 RESID 99 (Q): H 6.979 6.979 8.208 -1.229 RESID 100 (T): N 108.660 108.660 113.758 -5.098 RESID 100 (T): HA 4.350 4.350 4.181 0.169 RESID 100 (T): CA 61.035 61.035 64.078 -3.043 RESID 100 (T): CB 68.306 68.306 69.407 -1.101 RESID 100 (T): H 8.362 8.362 7.905 0.457 RESID 101 (V): N 121.417 121.417 122.348 -0.931 RESID 101 (V): HA 4.193 4.193 3.819 0.374 RESID 101 (V): CA 61.967 61.967 64.350 -2.383 RESID 101 (V): CB 31.349 31.349 30.947 0.403 RESID 101 (V): H 7.376 7.376 7.976 -0.600 RESID 102 (Q): N 127.472 127.472 125.883 1.589 RESID 102 (Q): HA 4.564 4.564 4.634 -0.070 RESID 102 (Q): CA 55.116 55.116 56.078 -0.962 RESID 102 (Q): CB 30.768 30.768 31.765 -0.997 RESID 102 (Q): H 9.583 9.583 8.865 0.718 RESID 103 (S): N 116.698 116.698 113.830 2.868 RESID 103 (S): HA 4.883 4.883 4.738 0.145 RESID 103 (S): CA 56.423 56.423 57.365 -0.942 RESID 103 (S): CB 66.834 66.834 65.433 1.401 RESID 103 (S): H 8.539 8.539 8.433 0.106 RESID 104 (V): N 120.375 120.375 123.335 -2.960 RESID 104 (V): HA 3.740 3.740 3.917 -0.177 RESID 104 (V): CA 65.756 65.756 66.148 -0.392 RESID 104 (V): CB 30.929 30.929 31.777 -0.848 RESID 104 (V): H 8.929 8.929 8.672 0.257 RESID 105 (A): N 125.255 125.255 119.989 5.266 RESID 105 (A): HA 4.000 4.000 4.007 -0.007 RESID 105 (A): CA 54.906 54.906 54.639 0.267 RESID 105 (A): CB 18.053 18.053 17.685 0.368 RESID 105 (A): H 8.099 8.099 8.358 -0.259 RESID 106 (D): N 118.317 118.317 116.759 1.558 RESID 106 (D): HA 4.375 4.375 4.636 -0.262 RESID 106 (D): CA 56.664 56.664 56.043 0.621 RESID 106 (D): CB 42.767 42.767 41.854 0.913 RESID 106 (D): H 7.603 7.603 8.067 -0.464 RESID 107 (I): N 120.210 120.210 120.181 0.029 RESID 107 (I): HA 3.331 3.331 3.920 -0.589 RESID 107 (I): CA 65.609 65.609 64.142 1.467 RESID 107 (I): CB 37.890 37.890 37.911 -0.021 RESID 107 (I): H 7.342 7.342 7.466 -0.124 RESID 108 (R): N 119.234 119.234 119.110 0.124 RESID 108 (R): HA 2.797 2.797 3.509 -0.712 RESID 108 (R): CA 58.656 58.656 59.332 -0.676 RESID 108 (R): CB 29.842 29.842 29.085 0.757 RESID 108 (R): H 6.677 6.677 8.082 -1.405 RESID 109 (K): N 117.662 117.662 119.919 -2.257 RESID 109 (K): HA 3.846 3.846 3.974 -0.128 RESID 109 (K): CA 59.219 59.219 59.755 -0.536 RESID 109 (K): CB 31.974 31.974 31.953 0.021 RESID 109 (K): H 7.164 7.164 7.753 -0.589 RESID 110 (V): N 118.257 118.257 119.052 -0.795 RESID 110 (V): HA 3.641 3.641 3.616 0.025 RESID 110 (V): CA 66.062 66.062 66.063 -0.001 RESID 110 (V): CB 31.224 31.224 31.373 -0.149 RESID 110 (V): H 7.269 7.269 7.555 -0.286 RESID 111 (F): N 118.699 118.699 118.606 0.093 RESID 111 (F): HA 3.910 3.910 4.088 -0.178 RESID 111 (F): CA 61.480 61.480 62.486 -1.006 RESID 111 (F): CB 38.423 38.423 38.359 0.064 RESID 111 (F): H 7.411 7.411 7.612 -0.201 RESID 112 (V): N 121.527 121.527 120.249 1.278 RESID 112 (V): HA 4.611 4.611 3.943 0.668 RESID 112 (V): CA 64.719 64.719 65.651 -0.932 RESID 112 (V): CB 31.371 31.371 31.033 0.338 RESID 112 (V): H 8.424 8.424 7.573 0.851 RESID 113 (D): N 124.032 124.032 120.793 3.239 RESID 113 (D): HA 4.447 4.447 4.350 0.097 RESID 113 (D): CA 56.678 56.678 57.202 -0.524 RESID 113 (D): CB 39.280 39.280 40.642 -1.362 RESID 113 (D): H 9.048 9.048 8.520 0.528 RESID 114 (A): N 121.399 121.399 118.772 2.627 RESID 114 (A): HA 4.467 4.467 4.234 0.233 RESID 114 (A): CA 51.878 51.878 52.856 -0.978 RESID 114 (A): CB 18.613 18.613 19.565 -0.952 RESID 114 (A): H 7.505 7.505 7.878 -0.373 RESID 115 (G): N 105.755 105.755 105.999 -0.244 RESID 115 (G): CA 45.103 45.103 44.498 0.605 RESID 115 (G): H 7.895 7.895 7.593 0.302 RESID 116 (V): N 124.542 124.542 121.513 3.029 RESID 116 (V): HA 4.020 4.020 4.288 -0.268 RESID 116 (V): CA 61.601 61.601 61.553 0.048 RESID 116 (V): CB 31.739 31.739 33.519 -1.780 RESID 116 (V): H 8.095 8.095 8.048 0.047 RESID 117 (K): N 128.363 128.363 126.704 1.659 RESID 117 (K): HA 4.183 4.183 4.282 -0.099 RESID 117 (K): CA 57.085 57.085 57.030 0.055 RESID 117 (K): CB 31.812 31.812 32.382 -0.570 RESID 117 (K): H 9.102 9.102 8.896 0.206 RESID 118 (G): N 116.049 116.049 112.575 3.474 RESID 118 (G): CA 47.668 47.668 46.859 0.809 RESID 118 (G): H 9.300 9.300 9.044 0.256 RESID 119 (E): N 118.512 118.512 119.505 -0.993 RESID 119 (E): HA 4.226 4.226 4.175 0.051 RESID 119 (E): CA 59.523 59.523 58.849 0.674 RESID 119 (E): CB 28.813 28.813 29.285 -0.472 RESID 119 (E): H 9.501 9.501 8.579 0.922 RESID 120 (D): N 121.262 121.262 120.041 1.221 RESID 120 (D): HA 4.579 4.579 4.423 0.156 RESID 120 (D): CA 56.559 56.559 57.234 -0.675 RESID 120 (D): CB 39.632 39.632 40.770 -1.138 RESID 120 (D): H 7.088 7.088 7.701 -0.613 RESID 121 (Y): N 123.619 123.619 120.086 3.533 RESID 121 (Y): HA 3.722 3.722 4.059 -0.337 RESID 121 (Y): CA 62.151 62.151 62.202 -0.051 RESID 121 (Y): CB 38.002 38.002 38.552 -0.550 RESID 121 (Y): H 7.986 7.986 8.369 -0.383 RESID 122 (D): N 119.702 119.702 117.203 2.499 RESID 122 (D): HA 4.254 4.254 4.506 -0.252 RESID 122 (D): CA 57.122 57.122 55.971 1.151 RESID 122 (D): CB 39.611 39.611 40.500 -0.889 RESID 122 (D): H 8.812 8.812 8.155 0.657 RESID 123 (A): N 121.138 121.138 121.329 -0.191 RESID 123 (A): HA 4.226 4.226 4.318 -0.092 RESID 123 (A): CA 54.230 54.230 54.174 0.056 RESID 123 (A): CB 18.126 18.126 19.233 -1.107 RESID 123 (A): H 7.696 7.696 7.487 0.209 RESID 124 (A): N 120.299 120.299 122.611 -2.312 RESID 124 (A): HA 4.106 4.106 3.994 0.112 RESID 124 (A): CA 54.326 54.326 55.231 -0.905 RESID 124 (A): CB 18.565 18.565 18.195 0.370 RESID 124 (A): H 7.935 7.935 8.471 -0.536 RESID 125 (W): N 121.357 121.357 118.046 3.311 RESID 125 (W): HA 3.476 3.476 4.225 -0.749 RESID 125 (W): CA 61.463 61.463 60.355 1.108 RESID 125 (W): CB 28.377 28.377 29.161 -0.784 RESID 125 (W): H 8.948 8.948 7.971 0.977 RESID 126 (N): N 110.817 110.817 113.782 -2.965 RESID 126 (N): HA 4.843 4.843 4.933 -0.090 RESID 126 (N): CA 52.522 52.522 53.192 -0.670 RESID 126 (N): CB 40.070 40.070 40.414 -0.344 RESID 126 (N): H 7.024 7.024 8.036 -1.012 RESID 127 (S): N 116.650 116.650 116.501 0.149 RESID 127 (S): HA 4.472 4.472 4.711 -0.239 RESID 127 (S): CA 58.535 58.535 57.752 0.783 RESID 127 (S): CB 65.513 65.513 64.623 0.890 RESID 127 (S): H 7.831 7.831 7.995 -0.164 RESID 128 (F): HA 4.278 4.278 4.167 0.111 RESID 128 (F): CA 61.055 61.055 61.728 -0.673 RESID 128 (F): CB 38.368 38.368 38.929 -0.561 RESID 129 (V): N 120.058 120.058 118.033 2.025 RESID 129 (V): HA 3.714 3.714 3.784 -0.070 RESID 129 (V): CA 65.672 65.672 66.299 -0.627 RESID 129 (V): CB 31.778 31.778 30.787 0.991 RESID 129 (V): H 8.340 8.340 8.308 0.032 RESID 130 (V): N 122.552 122.552 119.033 3.519 RESID 130 (V): HA 3.511 3.511 3.574 -0.063 RESID 130 (V): CA 66.834 66.834 65.803 1.031 RESID 130 (V): CB 31.224 31.224 30.843 0.381 RESID 130 (V): H 7.163 7.163 7.574 -0.411 RESID 131 (K): N 122.079 122.079 120.394 1.685 RESID 131 (K): HA 3.756 3.756 3.716 0.040 RESID 131 (K): CA 59.734 59.734 59.639 0.095 RESID 131 (K): CB 31.518 31.518 31.371 0.147 RESID 131 (K): H 7.852 7.852 7.466 0.386 RESID 132 (S): N 115.836 115.836 115.981 -0.145 RESID 132 (S): HA 4.155 4.155 4.097 0.058 RESID 132 (S): CA 61.022 61.022 61.566 -0.543 RESID 132 (S): CB 62.309 62.309 63.046 -0.737 RESID 132 (S): H 8.258 8.258 7.882 0.376 RESID 133 (L): N 124.754 124.754 122.292 2.462 RESID 133 (L): HA 4.197 4.197 3.931 0.266 RESID 133 (L): CA 57.564 57.564 57.642 -0.078 RESID 133 (L): CB 44.161 44.161 41.730 2.431 RESID 133 (L): H 8.140 8.140 7.449 0.691 RESID 134 (V): N 123.461 123.461 120.316 3.145 RESID 134 (V): HA 3.281 3.281 3.581 -0.300 RESID 134 (V): CA 68.857 68.857 66.436 2.421 RESID 134 (V): CB 30.856 30.856 31.373 -0.517 RESID 134 (V): H 8.718 8.718 8.357 0.361 RESID 135 (A): N 121.739 121.739 121.459 0.280 RESID 135 (A): HA 4.164 4.164 3.814 0.350 RESID 135 (A): CA 54.929 54.929 55.242 -0.313 RESID 135 (A): CB 17.426 17.426 17.953 -0.527 RESID 135 (A): H 7.513 7.513 7.948 -0.435 RESID 136 (Q): N 119.033 119.033 117.751 1.282 RESID 136 (Q): HA 4.076 4.076 3.935 0.141 RESID 136 (Q): CA 59.109 59.109 59.796 -0.687 RESID 136 (Q): CB 29.085 29.085 28.507 0.578 RESID 136 (Q): H 8.473 8.473 8.506 -0.033 RESID 137 (Q): N 119.734 119.734 117.481 2.253 RESID 137 (Q): HA 3.512 3.512 4.457 -0.946 RESID 137 (Q): CA 59.882 59.882 58.308 1.574 RESID 137 (Q): CB 30.843 30.843 28.314 2.529 RESID 137 (Q): H 7.995 7.995 7.799 0.196 RESID 138 (E): N 121.309 121.309 121.318 -0.009 RESID 138 (E): HA 3.935 3.935 4.056 -0.121 RESID 138 (E): CA 58.977 58.977 59.250 -0.273 RESID 138 (E): CB 28.965 28.965 29.532 -0.567 RESID 138 (E): H 8.291 8.291 8.536 -0.245 RESID 139 (K): N 122.121 122.121 119.215 2.906 RESID 139 (K): HA 4.117 4.117 4.208 -0.091 RESID 139 (K): CA 58.924 58.924 58.778 0.146 RESID 139 (K): CB 32.592 32.592 32.928 -0.336 RESID 139 (K): H 8.603 8.603 8.149 0.454 RESID 140 (A): N 120.286 120.286 120.615 -0.329 RESID 140 (A): HA 4.410 4.410 4.310 0.100 RESID 140 (A): CA 55.063 55.063 54.172 0.891 RESID 140 (A): CB 18.446 18.446 18.758 -0.312 RESID 140 (A): H 8.140 8.140 8.256 -0.116 RESID 141 (A): N 116.994 116.994 116.677 0.317 RESID 141 (A): HA 3.648 3.648 4.386 -0.738 RESID 141 (A): CA 54.515 54.515 51.482 3.033 RESID 141 (A): CB 18.001 18.001 20.130 -2.129 RESID 141 (A): H 7.251 7.251 7.702 -0.451 RESID 142 (A): N 121.272 121.272 119.838 1.434 RESID 142 (A): HA 4.184 4.184 4.502 -0.318 RESID 142 (A): CA 54.657 54.657 51.974 2.683 RESID 142 (A): CB 18.217 18.217 20.090 -1.873 RESID 142 (A): H 7.940 7.940 7.852 0.088 RESID 143 (D): N 121.599 121.599 121.184 0.415 RESID 143 (D): HA 4.336 4.336 4.429 -0.093 RESID 143 (D): CA 56.975 56.975 56.724 0.251 RESID 143 (D): CB 40.035 40.035 41.694 -1.659 RESID 143 (D): H 9.272 9.272 8.433 0.839 RESID 144 (L): HA 4.111 4.111 4.592 -0.481 RESID 144 (L): CA 54.547 54.547 55.920 -1.373 RESID 144 (L): CB 41.055 41.055 40.576 0.479 RESID 145 (Q): N 116.940 116.940 118.879 -1.939 RESID 145 (Q): HA 3.752 3.752 4.323 -0.571 RESID 145 (Q): CA 55.823 55.823 55.878 -0.055 RESID 145 (Q): CB 26.132 26.132 29.055 -2.923 RESID 145 (Q): H 7.750 7.750 7.949 -0.199 RESID 146 (L): N 119.399 119.399 119.045 0.354 RESID 146 (L): HA 3.886 3.886 4.457 -0.571 RESID 146 (L): CA 56.313 56.313 55.009 1.304 RESID 146 (L): CB 43.142 43.142 44.413 -1.271 RESID 146 (L): H 7.516 7.516 7.678 -0.162 RESID 147 (Q): N 123.118 123.118 120.352 2.766 RESID 147 (Q): HA 4.147 4.147 4.363 -0.216 RESID 147 (Q): CA 54.867 54.867 54.755 0.112 RESID 147 (Q): CB 30.525 30.525 30.154 0.371 RESID 147 (Q): H 8.895 8.895 8.335 0.560 RESID 148 (G): N 106.555 106.555 105.249 1.306 RESID 148 (G): CA 45.104 45.104 44.353 0.751 RESID 148 (G): H 7.275 7.275 7.498 -0.223 RESID 149 (V): N 110.030 110.030 115.005 -4.975 RESID 149 (V): HA 4.471 4.471 4.470 0.001 RESID 149 (V): CA 57.637 57.637 58.879 -1.242 RESID 149 (V): CB 34.682 34.682 32.983 1.699 RESID 149 (V): H 8.267 8.267 8.209 0.058 RESID 150 (P): HA 4.810 4.810 4.865 -0.055 RESID 150 (P): CA 62.144 62.144 62.586 -0.442 RESID 150 (P): CB 34.926 34.926 32.423 2.503 RESID 151 (A): N 123.567 123.567 121.415 2.152 RESID 151 (A): HA 4.885 4.885 4.832 0.053 RESID 151 (A): CA 51.625 51.625 51.526 0.099 RESID 151 (A): CB 24.847 24.847 22.798 2.049 RESID 151 (A): H 8.249 8.249 9.006 -0.757 RESID 152 (M): N 121.866 121.866 121.555 0.311 RESID 152 (M): HA 5.724 5.724 5.389 0.335 RESID 152 (M): CA 55.487 55.487 55.210 0.277 RESID 152 (M): CB 36.830 36.830 36.341 0.489 RESID 152 (M): H 8.610 8.610 8.582 0.028 RESID 153 (Y): N 124.782 124.782 124.874 -0.092 RESID 153 (Y): HA 5.754 5.754 5.240 0.514 RESID 153 (Y): CA 56.208 56.208 57.512 -1.304 RESID 153 (Y): CB 42.990 42.990 40.859 2.131 RESID 153 (Y): H 9.685 9.685 9.190 0.495 RESID 154 (V): N 121.914 121.914 119.290 2.624 RESID 154 (V): CB 34.660 34.660 34.877 -0.217 RESID 154 (V): H 9.441 9.441 8.938 0.503 RESID 155 (N): HA 4.739 4.739 4.370 0.369 RESID 155 (N): CA 54.473 54.473 54.307 0.166 RESID 155 (N): CB 37.154 37.154 38.175 -1.021 RESID 156 (G): N 106.059 106.059 103.304 2.755 RESID 156 (G): CA 46.186 46.186 46.035 0.151 RESID 156 (G): H 9.354 9.354 8.385 0.969 RESID 157 (K): N 114.357 114.357 114.476 -0.119 RESID 157 (K): HA 4.552 4.552 4.414 0.138 RESID 157 (K): CA 56.755 56.755 56.022 0.733 RESID 157 (K): CB 36.788 36.788 34.285 2.503 RESID 157 (K): H 7.877 7.877 8.025 -0.148 RESID 158 (Y): N 117.900 117.900 119.282 -1.382 RESID 158 (Y): HA 5.864 5.864 5.601 0.263 RESID 158 (Y): CA 54.856 54.856 56.003 -1.147 RESID 158 (Y): CB 42.879 42.879 42.413 0.466 RESID 158 (Y): H 7.876 7.876 8.198 -0.322 RESID 159 (Q): N 125.094 125.094 119.744 5.350 RESID 159 (Q): HA 4.753 4.753 5.003 -0.250 RESID 159 (Q): CA 53.406 53.406 54.119 -0.713 RESID 159 (Q): CB 31.849 31.849 33.429 -1.580 RESID 159 (Q): H 9.701 9.701 9.024 0.677 RESID 160 (L): N 131.941 131.941 124.360 7.581 RESID 160 (L): HA 4.011 4.011 4.233 -0.222 RESID 160 (L): CA 53.995 53.995 55.480 -1.485 RESID 160 (L): CB 40.075 40.075 41.838 -1.763 RESID 160 (L): H 8.551 8.551 8.555 -0.004 RESID 161 (N): N 118.639 118.639 120.508 -1.869 RESID 161 (N): HA 5.496 5.496 5.217 0.279 RESID 161 (N): CA 49.769 49.769 49.963 -0.194 RESID 161 (N): CB 38.911 38.911 39.100 -0.189 RESID 161 (N): H 8.285 8.285 8.466 -0.181 RESID 162 (P): HA 4.789 4.789 4.724 0.065 RESID 162 (P): CA 64.774 64.774 64.949 -0.175 RESID 162 (P): CB 32.178 32.178 32.564 -0.386 RESID 163 (Q): N 116.006 116.006 119.056 -3.050 RESID 163 (Q): HA 4.226 4.226 4.388 -0.162 RESID 163 (Q): CA 57.966 57.966 56.501 1.465 RESID 163 (Q): CB 27.976 27.976 28.975 -0.999 RESID 163 (Q): H 8.086 8.086 8.287 -0.201 RESID 164 (G): N 107.393 107.393 108.032 -0.639 RESID 164 (G): CA 44.603 44.603 44.444 0.159 RESID 164 (G): H 8.030 8.030 7.937 0.093 RESID 165 (M): N 119.802 119.802 118.477 1.325 RESID 165 (M): HA 4.636 4.636 4.716 -0.080 RESID 165 (M): CA 54.567 54.567 54.767 -0.200 RESID 165 (M): CB 34.464 34.464 34.918 -0.454 RESID 165 (M): H 7.451 7.451 7.530 -0.079 RESID 166 (D): N 121.681 121.681 121.232 0.449 RESID 166 (D): HA 4.633 4.633 4.561 0.072 RESID 166 (D): CA 54.181 54.181 55.481 -1.300 RESID 166 (D): CB 40.653 40.653 41.503 -0.850 RESID 166 (D): H 8.694 8.694 8.527 0.167 RESID 167 (T): N 112.609 112.609 118.688 -6.079 RESID 167 (T): HA 4.224 4.224 4.429 -0.205 RESID 167 (T): CA 60.340 60.340 60.902 -0.562 RESID 167 (T): CB 68.416 68.416 68.260 0.156 RESID 167 (T): H 7.860 7.860 8.068 -0.208 RESID 168 (S): N 118.936 118.936 117.848 1.088 RESID 168 (S): HA 4.158 4.158 4.660 -0.502 RESID 168 (S): CA 60.874 60.874 58.644 2.230 RESID 168 (S): CB 63.123 63.123 64.502 -1.379 RESID 168 (S): H 8.739 8.739 8.741 -0.002 RESID 169 (N): N 117.875 117.875 119.293 -1.418 RESID 169 (N): HA 4.773 4.773 4.869 -0.096 RESID 169 (N): CA 52.348 52.348 53.323 -0.975 RESID 169 (N): CB 40.692 40.692 39.852 0.840 RESID 169 (N): H 7.341 7.341 8.116 -0.775 RESID 170 (M): N 123.431 123.431 116.467 6.964 RESID 170 (M): HA 4.600 4.600 3.914 0.686 RESID 170 (M): CA 57.233 57.233 58.641 -1.408 RESID 170 (M): CB 32.751 32.751 30.212 2.538 RESID 170 (M): H 9.186 9.186 8.535 0.651 RESID 171 (D): N 120.825 120.825 120.010 0.815 RESID 171 (D): HA 4.493 4.493 4.380 0.113 RESID 171 (D): CA 57.506 57.506 57.318 0.188 RESID 171 (D): CB 39.788 39.788 41.488 -1.700 RESID 171 (D): H 8.232 8.232 8.341 -0.109 RESID 172 (V): N 122.666 122.666 118.823 3.843 RESID 172 (V): HA 3.778 3.778 3.754 0.024 RESID 172 (V): CA 65.539 65.539 65.326 0.213 RESID 172 (V): CB 31.855 31.855 31.687 0.168 RESID 172 (V): H 7.872 7.872 8.157 -0.285 RESID 173 (F): N 121.872 121.872 120.295 1.577 RESID 173 (F): HA 4.380 4.380 4.393 -0.013 RESID 173 (F): CA 61.464 61.464 60.617 0.848 RESID 173 (F): CB 39.274 39.274 38.862 0.412 RESID 173 (F): H 8.250 8.250 7.797 0.453 RESID 174 (V): N 117.535 117.535 118.614 -1.079 RESID 174 (V): HA 3.043 3.043 3.394 -0.351 RESID 174 (V): CA 66.903 66.903 64.716 2.187 RESID 174 (V): CB 31.371 31.371 30.342 1.029 RESID 174 (V): H 8.138 8.138 7.510 0.628 RESID 175 (A): N 121.129 121.129 123.021 -1.892 RESID 175 (A): HA 4.126 4.126 3.988 0.138 RESID 175 (A): CA 54.768 54.768 55.018 -0.250 RESID 175 (A): CB 18.015 18.015 18.484 -0.469 RESID 175 (A): H 7.396 7.396 8.339 -0.943 RESID 176 (Q): N 120.043 120.043 116.889 3.154 RESID 176 (Q): HA 4.079 4.079 4.100 -0.021 RESID 176 (Q): CA 58.962 58.962 58.236 0.726 RESID 176 (Q): CB 28.049 28.049 29.370 -1.321 RESID 176 (Q): H 8.721 8.721 7.555 1.166 RESID 177 (Y): N 127.981 127.981 122.671 5.310 RESID 177 (Y): HA 3.591 3.591 3.897 -0.306 RESID 177 (Y): CA 61.562 61.562 61.640 -0.078 RESID 177 (Y): CB 37.978 37.978 38.008 -0.030 RESID 177 (Y): H 9.002 9.002 8.383 0.619 RESID 178 (A): N 119.796 119.796 118.576 1.220 RESID 178 (A): HA 4.030 4.030 3.945 0.085 RESID 178 (A): CA 55.405 55.405 55.243 0.162 RESID 178 (A): CB 17.969 17.969 18.077 -0.108 RESID 178 (A): H 8.392 8.392 8.232 0.160 RESID 179 (D): N 117.823 117.823 117.697 0.126 RESID 179 (D): HA 4.419 4.419 4.412 0.007 RESID 179 (D): CA 57.296 57.296 56.705 0.591 RESID 179 (D): CB 41.803 41.803 40.675 1.128 RESID 179 (D): H 8.379 8.379 7.588 0.791 RESID 180 (T): N 117.846 117.846 116.704 1.142 RESID 180 (T): HA 4.179 4.179 4.084 0.095 RESID 180 (T): CA 67.378 67.378 66.029 1.349 RESID 180 (T): CB 67.733 67.733 68.530 -0.797 RESID 180 (T): H 8.255 8.255 8.034 0.221 RESID 181 (V): N 120.101 120.101 120.721 -0.620 RESID 181 (V): HA 3.181 3.181 3.410 -0.230 RESID 181 (V): CA 67.780 67.780 66.495 1.285 RESID 181 (V): CB 30.931 30.931 31.540 -0.609 RESID 181 (V): H 7.772 7.772 7.797 -0.025 RESID 182 (K): N 119.144 119.144 117.978 1.166 RESID 182 (K): HA 3.630 3.630 4.036 -0.406 RESID 182 (K): CA 60.361 60.361 58.434 1.927 RESID 182 (K): CB 32.280 32.280 31.476 0.804 RESID 182 (K): H 7.758 7.758 7.651 0.107 RESID 183 (Q): N 116.269 116.269 119.638 -3.369 RESID 183 (Q): HA 3.985 3.985 3.968 0.017 RESID 183 (Q): CA 59.283 59.283 58.528 0.755 RESID 183 (Q): CB 29.323 29.323 28.502 0.821 RESID 183 (Q): H 8.114 8.114 8.273 -0.159 RESID 184 (L): N 119.688 119.688 118.229 1.459 RESID 184 (L): HA 3.635 3.635 3.784 -0.149 RESID 184 (L): CA 57.041 57.041 56.758 0.283 RESID 184 (L): CB 42.060 42.060 41.692 0.368 RESID 184 (L): H 8.000 8.000 7.506 0.494 RESID 185 (V): N 121.017 121.017 115.494 5.523 RESID 185 (V): HA 3.512 3.512 3.813 -0.301 RESID 185 (V): CA 65.742 65.742 64.645 1.097 RESID 185 (V): CB 31.564 31.564 32.195 -0.631 RESID 185 (V): H 8.494 8.494 7.444 1.050 RESID 186 (E): N 117.535 117.535 115.746 1.789 RESID 186 (E): HA 4.120 4.120 4.299 -0.179 RESID 186 (E): CA 57.159 57.159 56.718 0.441 RESID 186 (E): CB 29.789 29.789 30.021 -0.232 RESID 186 (E): H 7.541 7.541 7.564 -0.023 RESID 187 (K): N 121.929 121.929 121.016 0.913 RESID 187 (K): HA 4.126 4.126 4.365 -0.239 RESID 187 (K): CA 57.748 57.748 55.218 2.530 RESID 187 (K): CB 32.718 32.718 31.544 1.175 RESID 187 (K): H 7.358 7.358 7.231 0.127 N HA C CA CB H RESID 1 (A): 3.354 0.117 ----- -0.303 1.756 0.233 RESID 2 (Q): 3.023 -0.076 ----- -0.069 -2.740 0.359 RESID 3 (I): -0.381 -0.315 ----- 1.098 -0.581 -0.058 RESID 4 (T): 2.479 0.039 ----- -0.137 0.947 0.861 RESID 5 (D): 2.571 0.201 ----- 0.262 -0.087 -0.015 RESID 6 (G): 2.985 ----- ----- -0.750 ----- 0.115 RESID 7 (K): 0.841 0.228 ----- -0.435 -1.331 0.648 RESID 8 (Q): 0.182 -0.267 ----- 1.785 -3.324 0.766 RESID 9 (Y): -1.719 -0.369 ----- -0.791 -0.156 0.181 RESID 10 (I): 1.839 -0.119 ----- 0.398 0.367 0.142 RESID 11 (T): 8.514 -0.292 ----- 2.272 -2.345 1.064 RESID 12 (L): 5.413 -0.255 ----- 0.605 -0.933 0.556 RESID 13 (D): 0.693 -0.075 ----- -0.096 -0.440 0.102 RESID 14 (K): -1.028 0.120 ----- -1.312 -1.041 -0.369 RESID 15 (P): ----- 0.259 ----- -0.598 0.367 ----- RESID 16 (I): ----- 0.089 ----- -0.819 -2.835 ----- RESID 17 (A): 3.282 -0.165 ----- 0.417 0.161 0.113 RESID 18 (G): ----- ----- ----- 0.394 ----- ----- RESID 20 (P): ----- -0.137 ----- 1.016 -0.981 ----- RESID 23 (L): ----- 0.430 ----- -1.581 -0.079 ----- RESID 24 (E): 8.680 0.470 ----- -1.905 1.417 0.797 RESID 25 (F): -1.275 0.287 ----- -0.473 2.108 0.226 RESID 26 (F): 0.250 -0.190 ----- -1.192 1.877 1.066 RESID 27 (S): -2.798 -0.135 ----- -0.542 -0.604 -1.577 RESID 28 (F): 12.280 0.273 ----- 3.391 -0.783 2.706 RESID 29 (Y): -0.741 -0.194 ----- 1.353 2.311 0.604 RESID 30 (C): 3.671 0.150 ----- -2.938 17.507 -0.802 RESID 31 (P): ----- 0.264 ----- 0.846 -0.180 ----- RESID 32 (H): ----- 0.434 ----- -1.746 1.392 ----- RESID 33 (C): 0.225 0.557 ----- 0.795 7.996 0.272 RESID 34 (Y): 2.936 -1.042 ----- -1.748 -0.924 -0.100 RESID 35 (Q): 1.335 -0.171 ----- -0.407 -0.240 -0.359 RESID 36 (F): 4.871 -0.140 ----- 0.883 0.464 -0.017 RESID 37 (E): 1.240 0.075 ----- 2.377 0.403 0.356 RESID 38 (E): -3.668 0.013 ----- -0.888 -2.163 0.061 RESID 39 (V): -1.244 -0.014 ----- 1.375 -0.322 -0.736 RESID 40 (L): -1.691 0.073 ----- -0.792 1.028 0.279 RESID 41 (H): -3.234 0.122 ----- -1.335 -1.475 -0.849 RESID 42 (V): -0.200 -0.503 ----- 1.257 0.054 0.303 RESID 43 (S): -1.343 -0.077 ----- -0.992 -0.108 0.084 RESID 44 (D): 0.187 -0.047 ----- 0.245 0.330 -0.244 RESID 45 (N): 0.319 -0.189 ----- 1.040 0.860 0.164 RESID 46 (V): 1.503 -0.249 ----- 1.249 0.209 0.354 RESID 47 (R): -0.964 -0.161 ----- 0.395 0.419 0.512 RESID 48 (Q): -1.994 -0.067 ----- -0.278 0.363 -0.138 RESID 49 (K): 0.881 -0.077 ----- -0.974 -0.706 -0.557 RESID 50 (L): -3.290 0.091 ----- -0.583 -0.860 -0.198 RESID 51 (P): ----- -0.054 ----- 0.053 -1.141 ----- RESID 52 (E): 4.779 -0.122 ----- 1.498 0.532 0.215 RESID 53 (G): 0.705 ----- ----- -0.834 ----- 0.585 RESID 54 (T): 0.860 0.160 ----- -0.823 -0.082 0.071 RESID 55 (K): 9.881 0.286 ----- -1.132 1.019 0.382 RESID 56 (M): 0.623 0.951 ----- -2.623 1.225 -0.109 RESID 57 (T): 4.775 -0.313 ----- 0.973 -0.654 0.719 RESID 58 (K): 5.462 0.314 ----- -1.827 0.841 0.043 RESID 59 (Y): 3.336 0.803 ----- -4.389 -0.118 0.730 RESID 60 (H): 2.632 -0.359 ----- 0.417 -0.593 0.748 RESID 61 (V): -3.975 0.079 ----- -1.595 -1.853 -0.830 RESID 62 (E): ----- -0.472 ----- -0.989 0.669 ----- RESID 63 (F): -8.796 0.257 ----- -1.619 -2.323 -1.228 RESID 64 (L): 2.322 1.370 ----- -2.519 3.805 -0.648 RESID 65 (G): 3.212 ----- ----- -0.286 ----- 0.212 RESID 66 (P): ----- 0.193 ----- 0.290 -0.158 ----- RESID 67 (L): -4.126 0.983 ----- -1.775 -0.703 -0.724 RESID 68 (G): -0.315 ----- ----- 2.069 ----- -0.334 RESID 69 (K): 2.992 -0.000 ----- 2.266 -0.365 1.256 RESID 70 (D): 2.736 0.188 ----- 0.349 1.158 0.389 RESID 71 (L): -0.917 0.235 ----- -0.924 1.512 1.712 RESID 72 (T): 4.942 -0.093 ----- 0.410 -0.320 -0.565 RESID 73 (Q): 4.315 -0.068 ----- 0.717 -2.561 0.152 RESID 74 (A): 0.625 0.118 ----- -0.091 0.976 0.405 RESID 75 (W): 1.169 0.532 ----- -1.405 -0.005 0.167 RESID 76 (A): -1.570 0.083 ----- -0.340 2.106 -0.109 RESID 77 (V): -0.093 -0.376 ----- 0.903 -0.646 0.555 RESID 78 (A): -0.778 -0.038 ----- -0.454 -0.519 0.803 RESID 79 (I): 0.289 0.159 ----- -0.782 0.279 0.065 RESID 80 (A): 3.200 -0.126 ----- 0.237 -0.862 0.788 RESID 81 (L): -2.728 0.024 ----- -0.098 0.864 0.384 RESID 82 (G): 2.362 ----- ----- 1.156 ----- 0.469 RESID 83 (V): -5.234 0.396 ----- -1.297 -0.993 0.191 RESID 84 (E): 3.914 -0.045 ----- 0.370 0.104 2.292 RESID 85 (D): -0.222 0.013 ----- -0.852 -0.494 0.027 RESID 86 (K): 1.979 0.203 ----- -0.784 0.312 0.093 RESID 87 (I): -4.334 -0.067 ----- -2.554 2.027 -0.163 RESID 88 (T): 0.918 -0.255 ----- 1.723 0.024 -0.318 RESID 89 (A): -0.140 0.293 ----- 0.640 -1.326 0.285 RESID 90 (P): ----- 0.084 ----- -0.094 0.058 ----- RESID 91 (M): 0.276 0.490 ----- -2.644 -2.243 0.531 RESID 92 (F): 2.905 0.210 ----- 1.786 0.702 0.427 RESID 93 (E): -2.154 -0.019 ----- -0.477 -0.182 -0.039 RESID 94 (A): 2.878 -0.068 ----- -0.284 -0.292 0.909 RESID 95 (V): -0.296 -0.280 ----- 0.920 -0.657 0.567 RESID 96 (Q): -3.977 0.129 ----- 1.226 0.297 0.023 RESID 97 (K): -2.156 0.568 ----- -1.690 -0.461 0.411 RESID 98 (T): 2.509 -0.052 ----- 0.206 -1.523 0.449 RESID 99 (Q): -1.751 0.085 ----- -0.055 -0.675 -1.229 RESID 100 (T): -5.098 0.169 ----- -3.043 -1.101 0.457 RESID 101 (V): -0.931 0.374 ----- -2.383 0.403 -0.600 RESID 102 (Q): 1.589 -0.070 ----- -0.962 -0.997 0.718 RESID 103 (S): 2.868 0.145 ----- -0.942 1.401 0.106 RESID 104 (V): -2.960 -0.177 ----- -0.392 -0.848 0.257 RESID 105 (A): 5.266 -0.007 ----- 0.267 0.368 -0.259 RESID 106 (D): 1.558 -0.262 ----- 0.621 0.913 -0.464 RESID 107 (I): 0.029 -0.589 ----- 1.467 -0.021 -0.124 RESID 108 (R): 0.124 -0.712 ----- -0.676 0.757 -1.405 RESID 109 (K): -2.257 -0.128 ----- -0.536 0.021 -0.589 RESID 110 (V): -0.795 0.025 ----- -0.001 -0.149 -0.286 RESID 111 (F): 0.093 -0.178 ----- -1.006 0.064 -0.201 RESID 112 (V): 1.278 0.668 ----- -0.932 0.338 0.851 RESID 113 (D): 3.239 0.097 ----- -0.524 -1.362 0.528 RESID 114 (A): 2.627 0.233 ----- -0.978 -0.952 -0.373 RESID 115 (G): -0.244 ----- ----- 0.605 ----- 0.302 RESID 116 (V): 3.029 -0.268 ----- 0.048 -1.780 0.047 RESID 117 (K): 1.659 -0.099 ----- 0.055 -0.570 0.206 RESID 118 (G): 3.474 ----- ----- 0.809 ----- 0.256 RESID 119 (E): -0.993 0.051 ----- 0.674 -0.472 0.922 RESID 120 (D): 1.221 0.156 ----- -0.675 -1.138 -0.613 RESID 121 (Y): 3.533 -0.337 ----- -0.051 -0.550 -0.383 RESID 122 (D): 2.499 -0.252 ----- 1.151 -0.889 0.657 RESID 123 (A): -0.191 -0.092 ----- 0.056 -1.107 0.209 RESID 124 (A): -2.312 0.112 ----- -0.905 0.370 -0.536 RESID 125 (W): 3.311 -0.749 ----- 1.108 -0.784 0.977 RESID 126 (N): -2.965 -0.090 ----- -0.670 -0.344 -1.012 RESID 127 (S): 0.149 -0.239 ----- 0.783 0.890 -0.164 RESID 128 (F): ----- 0.111 ----- -0.673 -0.561 ----- RESID 129 (V): 2.025 -0.070 ----- -0.627 0.991 0.032 RESID 130 (V): 3.519 -0.063 ----- 1.031 0.381 -0.411 RESID 131 (K): 1.685 0.040 ----- 0.095 0.147 0.386 RESID 132 (S): -0.145 0.058 ----- -0.543 -0.737 0.376 RESID 133 (L): 2.462 0.266 ----- -0.078 2.431 0.691 RESID 134 (V): 3.145 -0.300 ----- 2.421 -0.517 0.361 RESID 135 (A): 0.280 0.350 ----- -0.313 -0.527 -0.435 RESID 136 (Q): 1.282 0.141 ----- -0.687 0.578 -0.033 RESID 137 (Q): 2.253 -0.946 ----- 1.574 2.529 0.196 RESID 138 (E): -0.009 -0.121 ----- -0.273 -0.567 -0.245 RESID 139 (K): 2.906 -0.091 ----- 0.146 -0.336 0.454 RESID 140 (A): -0.329 0.100 ----- 0.891 -0.312 -0.116 RESID 141 (A): 0.317 -0.738 ----- 3.033 -2.129 -0.451 RESID 142 (A): 1.434 -0.318 ----- 2.683 -1.873 0.088 RESID 143 (D): 0.415 -0.093 ----- 0.251 -1.659 0.839 RESID 144 (L): ----- -0.481 ----- -1.373 0.479 ----- RESID 145 (Q): -1.939 -0.571 ----- -0.055 -2.923 -0.199 RESID 146 (L): 0.354 -0.571 ----- 1.304 -1.271 -0.162 RESID 147 (Q): 2.766 -0.216 ----- 0.112 0.371 0.560 RESID 148 (G): 1.306 ----- ----- 0.751 ----- -0.223 RESID 149 (V): -4.975 0.001 ----- -1.242 1.699 0.058 RESID 150 (P): ----- -0.055 ----- -0.442 2.503 ----- RESID 151 (A): 2.152 0.053 ----- 0.099 2.049 -0.757 RESID 152 (M): 0.311 0.335 ----- 0.277 0.489 0.028 RESID 153 (Y): -0.092 0.514 ----- -1.304 2.131 0.495 RESID 154 (V): 2.624 ----- ----- ----- -0.217 0.503 RESID 155 (N): ----- 0.369 ----- 0.166 -1.021 ----- RESID 156 (G): 2.755 ----- ----- 0.151 ----- 0.969 RESID 157 (K): -0.119 0.138 ----- 0.733 2.503 -0.148 RESID 158 (Y): -1.382 0.263 ----- -1.147 0.466 -0.322 RESID 159 (Q): 5.350 -0.250 ----- -0.713 -1.580 0.677 RESID 160 (L): 7.581 -0.222 ----- -1.485 -1.763 -0.004 RESID 161 (N): -1.869 0.279 ----- -0.194 -0.189 -0.181 RESID 162 (P): ----- 0.065 ----- -0.175 -0.386 ----- RESID 163 (Q): -3.050 -0.162 ----- 1.465 -0.999 -0.201 RESID 164 (G): -0.639 ----- ----- 0.159 ----- 0.093 RESID 165 (M): 1.325 -0.080 ----- -0.200 -0.454 -0.079 RESID 166 (D): 0.449 0.072 ----- -1.300 -0.850 0.167 RESID 167 (T): -6.079 -0.205 ----- -0.562 0.156 -0.208 RESID 168 (S): 1.088 -0.502 ----- 2.230 -1.379 -0.002 RESID 169 (N): -1.418 -0.096 ----- -0.975 0.840 -0.775 RESID 170 (M): 6.964 0.686 ----- -1.408 2.538 0.651 RESID 171 (D): 0.815 0.113 ----- 0.188 -1.700 -0.109 RESID 172 (V): 3.843 0.024 ----- 0.213 0.168 -0.285 RESID 173 (F): 1.577 -0.013 ----- 0.848 0.412 0.453 RESID 174 (V): -1.079 -0.351 ----- 2.187 1.029 0.628 RESID 175 (A): -1.892 0.138 ----- -0.250 -0.469 -0.943 RESID 176 (Q): 3.154 -0.021 ----- 0.726 -1.321 1.166 RESID 177 (Y): 5.310 -0.306 ----- -0.078 -0.030 0.619 RESID 178 (A): 1.220 0.085 ----- 0.162 -0.108 0.160 RESID 179 (D): 0.126 0.007 ----- 0.591 1.128 0.791 RESID 180 (T): 1.142 0.095 ----- 1.349 -0.797 0.221 RESID 181 (V): -0.620 -0.230 ----- 1.285 -0.609 -0.025 RESID 182 (K): 1.166 -0.406 ----- 1.927 0.804 0.107 RESID 183 (Q): -3.369 0.017 ----- 0.755 0.821 -0.159 RESID 184 (L): 1.459 -0.149 ----- 0.283 0.368 0.494 RESID 185 (V): 5.523 -0.301 ----- 1.097 -0.631 1.050 RESID 186 (E): 1.789 -0.179 ----- 0.441 -0.232 -0.023 RESID 187 (K): 0.913 -0.239 ----- 2.530 1.175 0.127 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 168 Average Difference: -0.926 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 195 Average Difference: -0.007 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 184 Average Difference: 0.036 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.882 ppm Count: 174 Average Difference: -0.044 +/- 1.887 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 168 Average Difference: -0.143 +/- 0.592 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.357 0.414 RESID 0 (N): CA 53.288 53.288 54.019 -0.731 RESID 0 (N): CB 38.921 38.921 38.563 0.358 RESID 1 (A): N 125.275 125.275 121.355 3.920 RESID 1 (A): HA 4.319 4.319 3.864 0.455 RESID 1 (A): CA 52.033 52.033 53.566 -1.533 RESID 1 (A): CB 19.124 19.124 18.031 1.093 RESID 1 (A): H 8.441 8.441 8.761 -0.320 RESID 2 (Q): N 121.120 121.120 116.582 4.538 RESID 2 (Q): HA 4.479 4.479 4.556 -0.077 RESID 2 (Q): CA 55.413 55.413 55.731 -0.318 RESID 2 (Q): CB 29.494 29.494 31.695 -2.201 RESID 2 (Q): H 8.334 8.334 8.261 0.073 RESID 3 (I): N 120.380 120.380 119.792 0.588 RESID 3 (I): HA 4.411 4.411 4.649 -0.238 RESID 3 (I): CA 60.793 60.793 59.543 1.250 RESID 3 (I): CB 39.691 39.691 40.616 -0.925 RESID 3 (I): H 8.197 8.197 8.231 -0.034 RESID 4 (T): N 120.223 120.223 117.007 3.216 RESID 4 (T): HA 4.566 4.566 4.741 -0.175 RESID 4 (T): CA 61.500 61.500 61.688 -0.188 RESID 4 (T): CB 71.727 71.727 71.879 -0.152 RESID 4 (T): H 9.119 9.119 8.440 0.679 RESID 5 (D): N 128.193 128.193 122.748 5.445 RESID 5 (D): HA 3.146 3.146 3.507 -0.361 RESID 5 (D): CA 55.349 55.349 54.117 1.232 RESID 5 (D): CB 41.001 41.001 40.434 0.568 RESID 5 (D): H 8.510 8.510 8.527 -0.017 RESID 6 (G): N 117.400 117.400 114.228 3.172 RESID 6 (G): CA 44.982 44.982 45.484 -0.502 RESID 6 (G): H 8.608 8.608 8.833 -0.225 RESID 7 (K): N 122.122 122.122 119.166 2.956 RESID 7 (K): HA 4.602 4.602 4.568 0.034 RESID 7 (K): CA 56.664 56.664 56.807 -0.143 RESID 7 (K): CB 31.763 31.763 33.865 -2.102 RESID 7 (K): H 8.131 8.131 7.472 0.659 RESID 8 (Q): N 115.920 115.920 115.930 -0.010 RESID 8 (Q): HA 4.129 4.129 4.702 -0.573 RESID 8 (Q): CA 59.067 59.067 57.261 1.806 RESID 8 (Q): CB 27.086 27.086 31.410 -4.324 RESID 8 (Q): H 8.548 8.548 7.683 0.865 RESID 9 (Y): N 112.118 112.118 113.334 -1.216 RESID 9 (Y): HA 5.118 5.118 5.366 -0.248 RESID 9 (Y): CA 54.738 54.738 55.911 -1.173 RESID 9 (Y): CB 41.177 41.177 41.252 -0.075 RESID 9 (Y): H 7.572 7.572 7.388 0.184 RESID 10 (I): N 119.488 119.488 119.394 0.094 RESID 10 (I): HA 4.581 4.581 4.589 -0.008 RESID 10 (I): CA 58.998 58.998 58.584 0.414 RESID 10 (I): CB 42.003 42.003 42.089 -0.086 RESID 10 (I): H 9.365 9.365 8.827 0.538 RESID 11 (T): N 126.054 126.054 117.686 8.368 RESID 11 (T): HA 4.837 4.837 4.768 0.069 RESID 11 (T): CA 63.376 63.376 60.522 2.854 RESID 11 (T): CB 68.487 68.487 70.025 -1.538 RESID 11 (T): H 9.153 9.153 8.149 1.004 RESID 12 (L): N 129.370 129.370 125.704 3.666 RESID 12 (L): HA 4.249 4.249 4.264 -0.015 RESID 12 (L): CA 55.286 55.286 55.338 -0.052 RESID 12 (L): CB 41.506 41.506 42.363 -0.857 RESID 12 (L): H 8.636 8.636 8.330 0.306 RESID 13 (D): N 122.179 122.179 120.709 1.470 RESID 13 (D): HA 4.438 4.438 4.580 -0.142 RESID 13 (D): CA 55.724 55.724 55.605 0.118 RESID 13 (D): CB 40.885 40.885 41.385 -0.500 RESID 13 (D): H 8.494 8.494 8.431 0.063 RESID 14 (K): N 119.361 119.361 119.244 0.117 RESID 14 (K): HA 4.762 4.762 4.647 0.115 RESID 14 (K): CA 52.487 52.487 54.083 -1.596 RESID 14 (K): CB 32.903 32.903 33.360 -0.457 RESID 14 (K): H 7.714 7.714 8.013 -0.299 RESID 15 (P): HA 4.603 4.603 4.378 0.225 RESID 15 (P): CA 62.261 62.261 63.123 -0.862 RESID 15 (P): CB 32.697 32.697 29.866 2.831 RESID 16 (I): HA 4.362 4.362 4.340 0.022 RESID 16 (I): CA 58.576 58.576 61.678 -3.102 RESID 16 (I): CB 38.242 38.242 40.156 -1.914 RESID 17 (A): N 130.287 130.287 131.043 -0.756 RESID 17 (A): HA 4.348 4.348 4.350 -0.002 RESID 17 (A): CA 52.651 52.651 53.188 -0.537 RESID 17 (A): CB 19.344 19.344 18.897 0.447 RESID 17 (A): H 8.396 8.396 8.539 -0.143 RESID 18 (G): CA 45.218 45.218 45.440 -0.222 RESID 20 (P): HA 4.401 4.401 4.345 0.056 RESID 20 (P): CA 63.392 63.392 64.046 -0.654 RESID 20 (P): CB 31.678 31.678 32.152 -0.474 RESID 23 (L): HA 5.038 5.038 4.537 0.501 RESID 23 (L): CA 52.966 52.966 55.190 -2.224 RESID 23 (L): CB 46.113 46.113 46.195 -0.082 RESID 24 (E): N 127.720 127.720 119.779 7.941 RESID 24 (E): HA 5.605 5.605 5.578 0.027 RESID 24 (E): CA 53.438 53.438 54.448 -1.010 RESID 24 (E): CB 33.704 33.704 33.026 0.678 RESID 24 (E): H 8.973 8.973 8.163 0.810 RESID 25 (F): N 121.108 121.108 118.314 2.794 RESID 25 (F): HA 6.066 6.066 5.859 0.207 RESID 25 (F): CA 55.945 55.945 57.043 -1.098 RESID 25 (F): CB 44.006 44.006 43.803 0.203 RESID 25 (F): H 9.266 9.266 8.883 0.383 RESID 26 (F): N 120.125 120.125 119.475 0.650 RESID 26 (F): HA 4.781 4.781 4.981 -0.200 RESID 26 (F): CA 54.838 54.838 57.171 -2.333 RESID 26 (F): CB 43.604 43.604 41.107 2.497 RESID 26 (F): H 8.957 8.957 8.394 0.563 RESID 27 (S): N 109.643 109.643 115.974 -6.331 RESID 27 (S): HA 3.584 3.584 4.231 -0.647 RESID 27 (S): CA 54.556 54.556 56.231 -1.675 RESID 27 (S): CB 64.711 64.711 65.364 -0.653 RESID 27 (S): H 6.543 6.543 7.913 -1.370 RESID 28 (F): N 132.096 132.096 115.449 16.647 RESID 28 (F): HA 4.367 4.367 4.095 0.272 RESID 28 (F): CA 62.530 62.530 57.857 4.673 RESID 28 (F): CB 38.643 38.643 40.053 -1.410 RESID 28 (F): H 11.199 11.199 8.742 2.457 RESID 29 (Y): N 115.582 115.582 117.857 -2.275 RESID 29 (Y): HA 4.369 4.369 4.635 -0.266 RESID 29 (Y): CA 59.845 59.845 57.994 1.851 RESID 29 (Y): CB 39.781 39.781 39.041 0.740 RESID 29 (Y): H 8.619 8.619 7.567 1.052 RESID 30 (C): N 121.025 121.025 118.277 2.748 RESID 30 (C): HA 5.006 5.006 5.004 0.002 RESID 30 (C): CA 52.459 52.459 54.660 -2.201 RESID 30 (C): CB 46.378 46.378 28.142 18.236 RESID 30 (C): H 7.284 7.284 7.835 -0.551 RESID 31 (P): HA 5.077 5.077 4.229 0.848 RESID 31 (P): CA 65.973 65.973 65.432 0.541 RESID 31 (P): CB 32.208 32.208 32.159 0.049 RESID 32 (H): HA 4.604 4.604 4.317 0.287 RESID 32 (H): CA 58.447 58.447 61.055 -2.608 RESID 32 (H): CB 30.054 30.054 28.926 1.128 RESID 33 (C): N 117.365 117.365 116.175 1.190 RESID 33 (C): HA 4.539 4.539 4.268 0.271 RESID 33 (C): CA 63.192 63.192 61.021 2.171 RESID 33 (C): CB 33.843 33.843 26.067 7.776 RESID 33 (C): H 8.921 8.921 8.485 0.436 RESID 34 (Y): N 123.491 123.491 122.492 0.999 RESID 34 (Y): HA 2.762 2.762 4.512 -1.750 RESID 34 (Y): CA 60.433 60.433 61.852 -1.419 RESID 34 (Y): CB 37.485 37.485 38.753 -1.268 RESID 34 (Y): H 7.650 7.650 7.605 0.045 RESID 35 (Q): N 118.639 118.639 117.406 1.233 RESID 35 (Q): HA 3.712 3.712 4.104 -0.392 RESID 35 (Q): CA 58.410 58.410 58.563 -0.153 RESID 35 (Q): CB 27.933 27.933 28.467 -0.534 RESID 35 (Q): H 7.641 7.641 8.508 -0.867 RESID 36 (F): N 121.254 121.254 116.635 4.619 RESID 36 (F): HA 4.030 4.030 4.548 -0.517 RESID 36 (F): CA 60.801 60.801 57.943 2.858 RESID 36 (F): CB 38.919 38.919 39.363 -0.444 RESID 36 (F): H 8.721 8.721 7.931 0.790 RESID 37 (E): N 116.279 116.279 116.551 -0.272 RESID 37 (E): HA 4.327 4.327 4.255 0.072 RESID 37 (E): CA 57.784 57.784 55.787 1.997 RESID 37 (E): CB 30.856 30.856 30.536 0.320 RESID 37 (E): H 7.705 7.705 7.720 -0.015 RESID 38 (E): N 112.285 112.285 116.201 -3.916 RESID 38 (E): HA 4.006 4.006 4.086 -0.080 RESID 38 (E): CA 55.578 55.578 56.761 -1.183 RESID 38 (E): CB 29.783 29.783 31.153 -1.370 RESID 38 (E): H 7.870 7.870 7.522 0.348 RESID 39 (V): N 117.365 117.365 119.358 -1.993 RESID 39 (V): HA 4.008 4.008 3.916 0.092 RESID 39 (V): CA 63.965 63.965 64.737 -0.772 RESID 39 (V): CB 32.360 32.360 32.467 -0.107 RESID 39 (V): H 6.850 6.850 7.361 -0.511 RESID 40 (L): N 116.098 116.098 115.920 0.178 RESID 40 (L): HA 4.093 4.093 3.991 0.102 RESID 40 (L): CA 55.099 55.099 56.186 -1.087 RESID 40 (L): CB 43.113 43.113 42.027 1.086 RESID 40 (L): H 8.171 8.171 7.774 0.397 RESID 41 (H): N 111.930 111.930 113.294 -1.364 RESID 41 (H): HA 4.506 4.506 4.313 0.193 RESID 41 (H): CA 55.467 55.467 56.799 -1.332 RESID 41 (H): CB 25.603 25.603 27.266 -1.663 RESID 41 (H): H 6.459 6.459 7.488 -1.029 RESID 42 (V): N 120.465 120.465 120.839 -0.374 RESID 42 (V): HA 3.028 3.028 3.730 -0.702 RESID 42 (V): CA 67.972 67.972 65.107 2.865 RESID 42 (V): CB 30.886 30.886 31.593 -0.707 RESID 42 (V): H 8.621 8.621 7.697 0.924 RESID 43 (S): N 113.968 113.968 117.441 -3.473 RESID 43 (S): HA 4.002 4.002 4.025 -0.023 RESID 43 (S): CA 61.242 61.242 62.378 -1.136 RESID 43 (S): CB 62.565 62.565 63.029 -0.464 RESID 43 (S): H 8.040 8.040 7.867 0.173 RESID 44 (D): N 121.731 121.731 116.911 4.820 RESID 44 (D): HA 4.414 4.414 4.615 -0.201 RESID 44 (D): CA 57.232 57.232 54.603 2.629 RESID 44 (D): CB 41.032 41.032 40.667 0.365 RESID 44 (D): H 8.215 8.215 8.843 -0.628 RESID 45 (N): N 118.906 118.906 115.702 3.204 RESID 45 (N): HA 4.272 4.272 4.722 -0.450 RESID 45 (N): CA 57.322 57.322 54.712 2.610 RESID 45 (N): CB 39.627 39.627 40.330 -0.703 RESID 45 (N): H 7.860 7.860 7.989 -0.129 RESID 46 (V): N 119.934 119.934 119.834 0.100 RESID 46 (V): HA 3.465 3.465 3.890 -0.425 RESID 46 (V): CA 66.801 66.801 66.080 0.721 RESID 46 (V): CB 31.349 31.349 31.925 -0.576 RESID 46 (V): H 8.583 8.583 7.901 0.682 RESID 47 (R): N 119.655 119.655 120.116 -0.461 RESID 47 (R): HA 3.821 3.821 3.911 -0.090 RESID 47 (R): CA 59.802 59.802 59.589 0.213 RESID 47 (R): CB 30.338 30.338 29.978 0.360 RESID 47 (R): H 8.522 8.522 7.504 1.018 RESID 48 (Q): N 115.072 115.072 117.139 -2.067 RESID 48 (Q): HA 4.118 4.118 4.198 -0.080 RESID 48 (Q): CA 57.729 57.729 58.094 -0.365 RESID 48 (Q): CB 29.010 29.010 28.766 0.244 RESID 48 (Q): H 7.605 7.605 8.451 -0.846 RESID 49 (K): N 116.858 116.858 117.004 -0.146 RESID 49 (K): HA 4.422 4.422 4.570 -0.148 RESID 49 (K): CA 54.805 54.805 55.617 -0.812 RESID 49 (K): CB 33.648 33.648 33.169 0.479 RESID 49 (K): H 7.460 7.460 8.038 -0.578 RESID 50 (L): N 119.786 119.786 121.865 -2.079 RESID 50 (L): HA 4.399 4.399 4.639 -0.240 RESID 50 (L): CA 52.928 52.928 52.051 0.877 RESID 50 (L): CB 40.954 40.954 42.582 -1.628 RESID 50 (L): H 7.215 7.215 7.066 0.149 RESID 51 (P): HA 4.476 4.476 4.559 -0.083 RESID 51 (P): CA 62.272 62.272 62.126 0.146 RESID 51 (P): CB 31.454 31.454 32.375 -0.921 RESID 52 (E): N 126.400 126.400 119.848 6.552 RESID 52 (E): HA 4.100 4.100 4.231 -0.131 RESID 52 (E): CA 58.115 58.115 56.612 1.503 RESID 52 (E): CB 29.336 29.336 27.513 1.823 RESID 52 (E): H 8.935 8.935 8.686 0.249 RESID 53 (G): N 113.671 113.671 110.457 3.214 RESID 53 (G): CA 44.846 44.846 45.567 -0.721 RESID 53 (G): H 8.948 8.948 8.148 0.800 RESID 54 (T): N 118.129 118.129 115.223 2.906 RESID 54 (T): HA 4.161 4.161 4.358 -0.197 RESID 54 (T): CA 63.707 63.707 61.887 1.820 RESID 54 (T): CB 68.784 68.784 69.409 -0.626 RESID 54 (T): H 7.696 7.696 7.776 -0.080 RESID 55 (K): N 129.892 129.892 120.053 9.839 RESID 55 (K): HA 4.375 4.375 4.045 0.330 RESID 55 (K): CA 55.835 55.835 57.161 -1.326 RESID 55 (K): CB 33.448 33.448 32.687 0.761 RESID 55 (K): H 8.757 8.757 8.220 0.537 RESID 56 (M): N 125.391 125.391 125.588 -0.197 RESID 56 (M): HA 5.258 5.258 4.428 0.830 RESID 56 (M): CA 54.436 54.436 56.215 -1.779 RESID 56 (M): CB 34.394 34.394 32.666 1.728 RESID 56 (M): H 8.512 8.512 8.583 -0.071 RESID 57 (T): N 124.711 124.711 120.384 4.327 RESID 57 (T): HA 4.390 4.390 4.683 -0.293 RESID 57 (T): CA 61.942 61.942 60.276 1.666 RESID 57 (T): CB 70.952 70.952 70.811 0.141 RESID 57 (T): H 8.830 8.830 7.808 1.022 RESID 58 (K): N 126.113 126.113 120.461 5.652 RESID 58 (K): HA 5.282 5.282 4.683 0.599 RESID 58 (K): CA 54.501 54.501 57.086 -2.585 RESID 58 (K): CB 35.417 35.417 34.566 0.851 RESID 58 (K): H 8.739 8.739 8.514 0.225 RESID 59 (Y): N 127.472 127.472 124.662 2.810 RESID 59 (Y): HA 5.626 5.626 4.954 0.672 RESID 59 (Y): CA 51.825 51.825 55.517 -3.692 RESID 59 (Y): CB 40.685 40.685 39.336 1.349 RESID 59 (Y): H 9.524 9.524 9.030 0.494 RESID 60 (H): N 123.656 123.656 121.225 2.431 RESID 60 (H): HA 4.384 4.384 4.046 0.338 RESID 60 (H): CA 55.467 55.467 54.402 1.065 RESID 60 (H): CB 30.819 30.819 30.301 0.518 RESID 60 (H): H 9.284 9.284 8.505 0.779 RESID 61 (V): N 112.397 112.397 113.393 -0.996 RESID 61 (V): HA 4.737 4.737 4.427 0.310 RESID 61 (V): CA 58.079 58.079 59.877 -1.798 RESID 61 (V): CB 33.885 33.885 34.759 -0.874 RESID 61 (V): H 6.262 6.262 8.249 -1.987 RESID 62 (E): HA 4.041 4.041 4.538 -0.497 RESID 62 (E): CA 56.328 56.328 55.316 1.012 RESID 62 (E): CB 29.752 29.752 28.153 1.599 RESID 63 (F): N 111.215 111.215 121.528 -10.313 RESID 63 (F): HA 4.571 4.571 4.592 -0.021 RESID 63 (F): CA 57.709 57.709 58.083 -0.374 RESID 63 (F): CB 37.605 37.605 40.863 -3.258 RESID 63 (F): H 6.419 6.419 8.371 -1.952 RESID 64 (L): N 119.701 119.701 119.265 0.436 RESID 64 (L): HA 4.695 4.695 4.573 0.122 RESID 64 (L): CA 53.812 53.812 54.508 -0.696 RESID 64 (L): CB 44.338 44.338 45.423 -1.085 RESID 64 (L): H 6.396 6.396 7.539 -1.143 RESID 65 (G): N 108.957 108.957 107.185 1.772 RESID 65 (G): CA 43.178 43.178 43.702 -0.523 RESID 65 (G): H 8.084 8.084 8.128 -0.044 RESID 66 (P): HA 4.411 4.411 4.179 0.232 RESID 66 (P): CA 64.995 64.995 64.574 0.421 RESID 66 (P): CB 31.791 31.791 32.058 -0.267 RESID 67 (L): N 114.479 114.479 119.163 -4.684 RESID 67 (L): HA 5.467 5.467 4.874 0.593 RESID 67 (L): CA 52.893 52.893 53.942 -1.049 RESID 67 (L): CB 40.438 40.438 40.632 -0.194 RESID 67 (L): H 7.484 7.484 7.728 -0.244 RESID 68 (G): N 108.957 108.957 108.960 -0.003 RESID 68 (G): CA 49.507 49.507 46.734 2.773 RESID 68 (G): H 7.659 7.659 7.820 -0.161 RESID 69 (K): N 124.459 124.459 120.182 4.277 RESID 69 (K): HA 4.046 4.046 4.315 -0.269 RESID 69 (K): CA 61.036 61.036 57.996 3.040 RESID 69 (K): CB 31.592 31.592 32.463 -0.871 RESID 69 (K): H 9.149 9.149 8.035 1.114 RESID 70 (D): N 122.631 122.631 120.730 1.901 RESID 70 (D): HA 4.715 4.715 4.569 0.146 RESID 70 (D): CA 57.895 57.895 58.018 -0.123 RESID 70 (D): CB 42.157 42.157 40.522 1.635 RESID 70 (D): H 8.519 8.519 8.312 0.207 RESID 71 (L): N 119.276 119.276 119.021 0.255 RESID 71 (L): HA 4.237 4.237 3.988 0.249 RESID 71 (L): CA 57.277 57.277 58.109 -0.832 RESID 71 (L): CB 43.077 43.077 41.158 1.919 RESID 71 (L): H 9.421 9.421 7.783 1.638 RESID 72 (T): N 119.204 119.204 114.655 4.549 RESID 72 (T): HA 4.033 4.033 3.943 0.090 RESID 72 (T): CA 67.403 67.403 65.327 2.076 RESID 72 (T): CB 68.170 68.170 67.679 0.491 RESID 72 (T): H 7.762 7.762 7.521 0.241 RESID 73 (Q): N 125.845 125.845 122.539 3.306 RESID 73 (Q): HA 3.663 3.663 3.681 -0.018 RESID 73 (Q): CA 59.403 59.403 58.984 0.419 RESID 73 (Q): CB 25.559 25.559 27.759 -2.200 RESID 73 (Q): H 7.822 7.822 7.508 0.314 RESID 74 (A): N 123.013 123.013 122.134 0.879 RESID 74 (A): HA 4.133 4.133 3.874 0.259 RESID 74 (A): CA 54.904 54.904 55.002 -0.098 RESID 74 (A): CB 19.150 19.150 18.142 1.008 RESID 74 (A): H 8.966 8.966 7.462 1.504 RESID 75 (W): N 120.717 120.717 119.795 0.922 RESID 75 (W): HA 4.899 4.899 4.449 0.450 RESID 75 (W): CA 59.072 59.072 60.414 -1.342 RESID 75 (W): CB 29.591 29.591 29.777 -0.187 RESID 75 (W): H 8.932 8.932 8.391 0.541 RESID 76 (A): N 119.394 119.394 120.906 -1.512 RESID 76 (A): HA 3.975 3.975 3.837 0.138 RESID 76 (A): CA 54.878 54.878 55.188 -0.310 RESID 76 (A): CB 20.165 20.165 17.844 2.321 RESID 76 (A): H 7.650 7.650 7.926 -0.276 RESID 77 (V): N 119.658 119.658 118.402 1.256 RESID 77 (V): HA 3.224 3.224 3.649 -0.425 RESID 77 (V): CA 66.908 66.908 66.037 0.871 RESID 77 (V): CB 30.117 30.117 31.638 -1.521 RESID 77 (V): H 8.074 8.074 7.410 0.664 RESID 78 (A): N 121.951 121.951 122.757 -0.806 RESID 78 (A): HA 4.024 4.024 4.198 -0.174 RESID 78 (A): CA 54.841 54.841 55.045 -0.205 RESID 78 (A): CB 17.499 17.499 18.134 -0.635 RESID 78 (A): H 8.421 8.421 7.850 0.571 RESID 79 (I): N 118.384 118.384 117.761 0.623 RESID 79 (I): HA 3.616 3.616 4.112 -0.496 RESID 79 (I): CA 63.984 63.984 63.718 0.266 RESID 79 (I): CB 38.196 38.196 38.055 0.141 RESID 79 (I): H 8.122 8.122 7.749 0.373 RESID 80 (A): N 124.708 124.708 121.274 3.434 RESID 80 (A): HA 3.978 3.978 4.147 -0.169 RESID 80 (A): CA 54.915 54.915 54.501 0.414 RESID 80 (A): CB 18.105 18.105 19.125 -1.020 RESID 80 (A): H 8.694 8.694 8.015 0.679 RESID 81 (L): N 114.303 114.303 114.645 -0.342 RESID 81 (L): HA 4.380 4.380 4.444 -0.064 RESID 81 (L): CA 54.582 54.582 54.415 0.167 RESID 81 (L): CB 43.212 43.212 43.127 0.086 RESID 81 (L): H 8.469 8.469 7.427 1.042 RESID 82 (G): N 112.196 112.196 107.603 4.593 RESID 82 (G): CA 46.958 46.958 45.295 1.663 RESID 82 (G): H 7.955 7.955 7.887 0.068 RESID 83 (V): N 109.426 109.426 112.072 -2.646 RESID 83 (V): HA 4.921 4.921 4.468 0.453 RESID 83 (V): CA 59.182 59.182 60.736 -1.554 RESID 83 (V): CB 31.441 31.441 32.392 -0.951 RESID 83 (V): H 8.267 8.267 7.971 0.296 RESID 84 (E): N 127.081 127.081 122.809 4.272 RESID 84 (E): HA 3.584 3.584 3.751 -0.167 RESID 84 (E): CA 61.356 61.356 60.831 0.525 RESID 84 (E): CB 28.970 28.970 29.054 -0.084 RESID 84 (E): H 10.566 10.566 8.356 2.210 RESID 85 (D): N 117.467 117.467 117.360 0.107 RESID 85 (D): HA 4.587 4.587 4.461 0.126 RESID 85 (D): CA 56.279 56.279 56.739 -0.460 RESID 85 (D): CB 39.732 39.732 40.248 -0.516 RESID 85 (D): H 8.946 8.946 8.804 0.142 RESID 86 (K): N 119.121 119.121 116.539 2.582 RESID 86 (K): HA 4.419 4.419 4.224 0.195 RESID 86 (K): CA 57.179 57.179 57.634 -0.455 RESID 86 (K): CB 33.426 33.426 32.935 0.491 RESID 86 (K): H 7.745 7.745 8.001 -0.256 RESID 87 (I): N 108.193 108.193 112.079 -3.886 RESID 87 (I): HA 4.238 4.238 4.406 -0.168 RESID 87 (I): CA 59.320 59.320 60.175 -0.855 RESID 87 (I): CB 40.000 40.000 36.815 3.185 RESID 87 (I): H 7.343 7.343 7.453 -0.110 RESID 88 (T): N 119.455 119.455 116.158 3.297 RESID 88 (T): HA 4.053 4.053 4.734 -0.681 RESID 88 (T): CA 69.780 69.780 64.069 5.711 RESID 88 (T): CB 68.491 68.491 70.404 -1.913 RESID 88 (T): H 7.746 7.746 7.775 -0.029 RESID 89 (A): N 123.122 123.122 125.006 -1.884 RESID 89 (A): HA 4.600 4.600 4.750 -0.150 RESID 89 (A): CA 57.291 57.291 55.679 1.612 RESID 89 (A): CB 15.197 15.197 16.854 -1.657 RESID 89 (A): H 9.125 9.125 8.601 0.524 RESID 90 (P): HA 4.416 4.416 4.404 0.012 RESID 90 (P): CA 65.221 65.221 65.156 0.065 RESID 90 (P): CB 31.411 31.411 31.384 0.028 RESID 91 (M): N 119.468 119.468 116.325 3.143 RESID 91 (M): HA 4.370 4.370 4.362 0.008 RESID 91 (M): CA 56.901 56.901 57.641 -0.740 RESID 91 (M): CB 30.059 30.059 31.813 -1.754 RESID 91 (M): H 8.176 8.176 8.485 -0.309 RESID 92 (F): N 120.720 120.720 115.374 5.346 RESID 92 (F): HA 4.518 4.518 4.623 -0.105 RESID 92 (F): CA 63.883 63.883 59.469 4.414 RESID 92 (F): CB 39.324 39.324 40.133 -0.809 RESID 92 (F): H 8.650 8.650 7.724 0.926 RESID 93 (E): N 117.705 117.705 120.398 -2.693 RESID 93 (E): HA 4.066 4.066 4.365 -0.299 RESID 93 (E): CA 59.403 59.403 58.460 0.943 RESID 93 (E): CB 29.642 29.642 29.834 -0.192 RESID 93 (E): H 8.240 8.240 8.042 0.198 RESID 94 (A): N 123.067 123.067 119.895 3.172 RESID 94 (A): HA 4.451 4.451 4.895 -0.444 RESID 94 (A): CA 53.995 53.995 52.474 1.521 RESID 94 (A): CB 19.003 19.003 19.804 -0.801 RESID 94 (A): H 8.431 8.431 8.082 0.349 RESID 95 (V): N 115.582 115.582 116.325 -0.743 RESID 95 (V): HA 3.722 3.722 3.939 -0.217 RESID 95 (V): CA 65.804 65.804 64.215 1.589 RESID 95 (V): CB 31.739 31.739 33.465 -1.726 RESID 95 (V): H 8.467 8.467 7.315 1.152 RESID 96 (Q): N 113.295 113.295 117.428 -4.133 RESID 96 (Q): HA 4.551 4.551 4.289 0.262 RESID 96 (Q): CA 58.226 58.226 56.975 1.251 RESID 96 (Q): CB 30.679 30.679 29.683 0.997 RESID 96 (Q): H 8.184 8.184 8.139 0.045 RESID 97 (K): N 118.621 118.621 120.628 -2.007 RESID 97 (K): HA 4.687 4.687 4.153 0.534 RESID 97 (K): CA 57.159 57.159 58.811 -1.652 RESID 97 (K): CB 32.542 32.542 32.847 -0.305 RESID 97 (K): H 8.231 8.231 7.782 0.449 RESID 98 (T): N 110.486 110.486 107.763 2.723 RESID 98 (T): HA 4.285 4.285 4.259 0.026 RESID 98 (T): CA 62.420 62.420 63.039 -0.619 RESID 98 (T): CB 68.343 68.343 69.883 -1.540 RESID 98 (T): H 8.612 8.612 7.807 0.805 RESID 99 (Q): N 115.751 115.751 115.792 -0.041 RESID 99 (Q): HA 4.185 4.185 4.120 0.065 RESID 99 (Q): CA 56.986 56.986 56.655 0.331 RESID 99 (Q): CB 25.623 25.623 26.672 -1.048 RESID 99 (Q): H 6.979 6.979 8.164 -1.185 RESID 100 (T): N 108.660 108.660 112.513 -3.853 RESID 100 (T): HA 4.350 4.350 4.161 0.189 RESID 100 (T): CA 61.035 61.035 64.165 -3.131 RESID 100 (T): CB 68.306 68.306 69.203 -0.897 RESID 100 (T): H 8.362 8.362 7.682 0.680 RESID 101 (V): N 121.417 121.417 123.011 -1.594 RESID 101 (V): HA 4.193 4.193 3.786 0.407 RESID 101 (V): CA 61.967 61.967 64.306 -2.339 RESID 101 (V): CB 31.349 31.349 30.459 0.890 RESID 101 (V): H 7.376 7.376 8.209 -0.833 RESID 102 (Q): N 127.472 127.472 126.034 1.438 RESID 102 (Q): HA 4.564 4.564 4.551 0.013 RESID 102 (Q): CA 55.116 55.116 56.037 -0.921 RESID 102 (Q): CB 30.768 30.768 31.887 -1.119 RESID 102 (Q): H 9.583 9.583 8.428 1.155 RESID 103 (S): N 116.698 116.698 113.532 3.166 RESID 103 (S): HA 4.883 4.883 4.772 0.111 RESID 103 (S): CA 56.423 56.423 56.638 -0.214 RESID 103 (S): CB 66.834 66.834 65.857 0.977 RESID 103 (S): H 8.539 8.539 8.139 0.400 RESID 104 (V): N 120.375 120.375 121.278 -0.903 RESID 104 (V): HA 3.740 3.740 3.638 0.102 RESID 104 (V): CA 65.756 65.756 66.228 -0.472 RESID 104 (V): CB 30.929 30.929 31.645 -0.716 RESID 104 (V): H 8.929 8.929 8.907 0.022 RESID 105 (A): N 125.255 125.255 119.816 5.439 RESID 105 (A): HA 4.000 4.000 4.219 -0.219 RESID 105 (A): CA 54.906 54.906 54.145 0.761 RESID 105 (A): CB 18.053 18.053 17.739 0.314 RESID 105 (A): H 8.099 8.099 8.197 -0.098 RESID 106 (D): N 118.317 118.317 118.460 -0.143 RESID 106 (D): HA 4.375 4.375 4.758 -0.383 RESID 106 (D): CA 56.664 56.664 55.858 0.806 RESID 106 (D): CB 42.767 42.767 42.630 0.137 RESID 106 (D): H 7.603 7.603 8.202 -0.599 RESID 107 (I): N 120.210 120.210 119.210 1.000 RESID 107 (I): HA 3.331 3.331 4.137 -0.806 RESID 107 (I): CA 65.609 65.609 63.850 1.759 RESID 107 (I): CB 37.890 37.890 37.889 0.001 RESID 107 (I): H 7.342 7.342 7.329 0.013 RESID 108 (R): N 119.234 119.234 119.792 -0.558 RESID 108 (R): HA 2.797 2.797 3.643 -0.846 RESID 108 (R): CA 58.656 58.656 58.739 -0.083 RESID 108 (R): CB 29.842 29.842 29.009 0.833 RESID 108 (R): H 6.677 6.677 7.711 -1.034 RESID 109 (K): N 117.662 117.662 120.313 -2.651 RESID 109 (K): HA 3.846 3.846 3.997 -0.151 RESID 109 (K): CA 59.219 59.219 59.530 -0.311 RESID 109 (K): CB 31.974 31.974 32.000 -0.026 RESID 109 (K): H 7.164 7.164 7.790 -0.626 RESID 110 (V): N 118.257 118.257 118.708 -0.451 RESID 110 (V): HA 3.641 3.641 3.649 -0.008 RESID 110 (V): CA 66.062 66.062 66.510 -0.449 RESID 110 (V): CB 31.224 31.224 31.368 -0.144 RESID 110 (V): H 7.269 7.269 7.573 -0.304 RESID 111 (F): N 118.699 118.699 117.786 0.913 RESID 111 (F): HA 3.910 3.910 4.145 -0.235 RESID 111 (F): CA 61.480 61.480 62.308 -0.828 RESID 111 (F): CB 38.423 38.423 38.294 0.129 RESID 111 (F): H 7.411 7.411 7.565 -0.154 RESID 112 (V): N 121.527 121.527 119.338 2.189 RESID 112 (V): HA 4.611 4.611 3.998 0.613 RESID 112 (V): CA 64.719 64.719 66.035 -1.316 RESID 112 (V): CB 31.371 31.371 31.265 0.106 RESID 112 (V): H 8.424 8.424 7.560 0.864 RESID 113 (D): N 124.032 124.032 121.523 2.509 RESID 113 (D): HA 4.447 4.447 4.399 0.048 RESID 113 (D): CA 56.678 56.678 57.033 -0.355 RESID 113 (D): CB 39.280 39.280 40.725 -1.445 RESID 113 (D): H 9.048 9.048 8.526 0.522 RESID 114 (A): N 121.399 121.399 118.263 3.136 RESID 114 (A): HA 4.467 4.467 4.289 0.178 RESID 114 (A): CA 51.878 51.878 52.904 -1.026 RESID 114 (A): CB 18.613 18.613 19.941 -1.328 RESID 114 (A): H 7.505 7.505 7.569 -0.064 RESID 115 (G): N 105.755 105.755 103.602 2.153 RESID 115 (G): CA 45.103 45.103 44.658 0.445 RESID 115 (G): H 7.895 7.895 7.605 0.290 RESID 116 (V): N 124.542 124.542 123.605 0.937 RESID 116 (V): HA 4.020 4.020 3.973 0.047 RESID 116 (V): CA 61.601 61.601 63.770 -2.169 RESID 116 (V): CB 31.739 31.739 32.181 -0.442 RESID 116 (V): H 8.095 8.095 7.752 0.343 RESID 117 (K): N 128.363 128.363 127.136 1.227 RESID 117 (K): HA 4.183 4.183 4.396 -0.212 RESID 117 (K): CA 57.085 57.085 56.589 0.496 RESID 117 (K): CB 31.812 31.812 32.599 -0.787 RESID 117 (K): H 9.102 9.102 8.471 0.631 RESID 118 (G): N 116.049 116.049 110.816 5.233 RESID 118 (G): CA 47.668 47.668 46.733 0.935 RESID 118 (G): H 9.300 9.300 9.053 0.247 RESID 119 (E): N 118.512 118.512 117.628 0.884 RESID 119 (E): HA 4.226 4.226 4.274 -0.048 RESID 119 (E): CA 59.523 59.523 58.068 1.455 RESID 119 (E): CB 28.813 28.813 29.466 -0.653 RESID 119 (E): H 9.501 9.501 8.325 1.176 RESID 120 (D): N 121.262 121.262 119.348 1.914 RESID 120 (D): HA 4.579 4.579 4.592 -0.013 RESID 120 (D): CA 56.559 56.559 56.083 0.476 RESID 120 (D): CB 39.632 39.632 42.502 -2.870 RESID 120 (D): H 7.088 7.088 7.676 -0.588 RESID 121 (Y): N 123.619 123.619 119.717 3.902 RESID 121 (Y): HA 3.722 3.722 4.348 -0.626 RESID 121 (Y): CA 62.151 62.151 61.278 0.873 RESID 121 (Y): CB 38.002 38.002 38.947 -0.945 RESID 121 (Y): H 7.986 7.986 8.246 -0.260 RESID 122 (D): N 119.702 119.702 118.978 0.724 RESID 122 (D): HA 4.254 4.254 4.628 -0.374 RESID 122 (D): CA 57.122 57.122 55.935 1.187 RESID 122 (D): CB 39.611 39.611 40.539 -0.928 RESID 122 (D): H 8.812 8.812 8.026 0.786 RESID 123 (A): N 121.138 121.138 121.514 -0.376 RESID 123 (A): HA 4.226 4.226 4.457 -0.231 RESID 123 (A): CA 54.230 54.230 53.105 1.125 RESID 123 (A): CB 18.126 18.126 19.418 -1.292 RESID 123 (A): H 7.696 7.696 7.387 0.309 RESID 124 (A): N 120.299 120.299 122.228 -1.929 RESID 124 (A): HA 4.106 4.106 4.021 0.085 RESID 124 (A): CA 54.326 54.326 55.355 -1.029 RESID 124 (A): CB 18.565 18.565 18.179 0.386 RESID 124 (A): H 7.935 7.935 8.176 -0.241 RESID 125 (W): N 121.357 121.357 118.971 2.386 RESID 125 (W): HA 3.476 3.476 4.214 -0.738 RESID 125 (W): CA 61.463 61.463 60.071 1.392 RESID 125 (W): CB 28.377 28.377 29.300 -0.923 RESID 125 (W): H 8.948 8.948 7.859 1.089 RESID 126 (N): N 110.817 110.817 113.354 -2.537 RESID 126 (N): HA 4.843 4.843 4.856 -0.013 RESID 126 (N): CA 52.522 52.522 52.294 0.228 RESID 126 (N): CB 40.070 40.070 38.637 1.433 RESID 126 (N): H 7.024 7.024 7.763 -0.739 RESID 127 (S): N 116.650 116.650 115.495 1.155 RESID 127 (S): HA 4.472 4.472 4.745 -0.273 RESID 127 (S): CA 58.535 58.535 57.243 1.292 RESID 127 (S): CB 65.513 65.513 65.569 -0.056 RESID 127 (S): H 7.831 7.831 8.176 -0.345 RESID 128 (F): HA 4.278 4.278 4.344 -0.066 RESID 128 (F): CA 61.055 61.055 61.669 -0.614 RESID 128 (F): CB 38.368 38.368 38.760 -0.391 RESID 129 (V): N 120.058 120.058 119.049 1.009 RESID 129 (V): HA 3.714 3.714 3.806 -0.092 RESID 129 (V): CA 65.672 65.672 65.905 -0.233 RESID 129 (V): CB 31.778 31.778 31.026 0.751 RESID 129 (V): H 8.340 8.340 8.335 0.005 RESID 130 (V): N 122.552 122.552 117.940 4.612 RESID 130 (V): HA 3.511 3.511 3.522 -0.011 RESID 130 (V): CA 66.834 66.834 66.568 0.266 RESID 130 (V): CB 31.224 31.224 31.379 -0.155 RESID 130 (V): H 7.163 7.163 7.522 -0.359 RESID 131 (K): N 122.079 122.079 120.516 1.563 RESID 131 (K): HA 3.756 3.756 3.719 0.037 RESID 131 (K): CA 59.734 59.734 59.801 -0.067 RESID 131 (K): CB 31.518 31.518 31.535 -0.017 RESID 131 (K): H 7.852 7.852 7.493 0.359 RESID 132 (S): N 115.836 115.836 114.772 1.064 RESID 132 (S): HA 4.155 4.155 4.075 0.080 RESID 132 (S): CA 61.022 61.022 61.388 -0.366 RESID 132 (S): CB 62.309 62.309 62.841 -0.532 RESID 132 (S): H 8.258 8.258 7.989 0.269 RESID 133 (L): N 124.754 124.754 122.028 2.726 RESID 133 (L): HA 4.197 4.197 3.846 0.351 RESID 133 (L): CA 57.564 57.564 58.113 -0.549 RESID 133 (L): CB 44.161 44.161 41.971 2.190 RESID 133 (L): H 8.140 8.140 7.375 0.765 RESID 134 (V): N 123.461 123.461 118.497 4.964 RESID 134 (V): HA 3.281 3.281 3.833 -0.552 RESID 134 (V): CA 68.857 68.857 66.304 2.553 RESID 134 (V): CB 30.856 30.856 31.187 -0.331 RESID 134 (V): H 8.718 8.718 8.144 0.574 RESID 135 (A): N 121.739 121.739 121.845 -0.106 RESID 135 (A): HA 4.164 4.164 3.927 0.237 RESID 135 (A): CA 54.929 54.929 55.434 -0.505 RESID 135 (A): CB 17.426 17.426 18.189 -0.763 RESID 135 (A): H 7.513 7.513 7.907 -0.394 RESID 136 (Q): N 119.033 119.033 117.586 1.447 RESID 136 (Q): HA 4.076 4.076 3.982 0.094 RESID 136 (Q): CA 59.109 59.109 58.306 0.803 RESID 136 (Q): CB 29.085 29.085 27.859 1.226 RESID 136 (Q): H 8.473 8.473 7.940 0.533 RESID 137 (Q): N 119.734 119.734 119.048 0.686 RESID 137 (Q): HA 3.512 3.512 4.246 -0.734 RESID 137 (Q): CA 59.882 59.882 59.120 0.762 RESID 137 (Q): CB 30.843 30.843 28.655 2.188 RESID 137 (Q): H 7.995 7.995 7.934 0.061 RESID 138 (E): N 121.309 121.309 117.806 3.503 RESID 138 (E): HA 3.935 3.935 4.122 -0.187 RESID 138 (E): CA 58.977 58.977 58.756 0.221 RESID 138 (E): CB 28.965 28.965 29.313 -0.348 RESID 138 (E): H 8.291 8.291 8.308 -0.017 RESID 139 (K): N 122.121 122.121 116.696 5.425 RESID 139 (K): HA 4.117 4.117 4.375 -0.258 RESID 139 (K): CA 58.924 58.924 56.476 2.448 RESID 139 (K): CB 32.592 32.592 33.122 -0.530 RESID 139 (K): H 8.603 8.603 7.901 0.702 RESID 140 (A): N 120.286 120.286 120.340 -0.054 RESID 140 (A): HA 4.410 4.410 4.678 -0.268 RESID 140 (A): CA 55.063 55.063 53.277 1.786 RESID 140 (A): CB 18.446 18.446 20.036 -1.590 RESID 140 (A): H 8.140 8.140 7.686 0.454 RESID 141 (A): N 116.994 116.994 119.219 -2.225 RESID 141 (A): HA 3.648 3.648 4.380 -0.732 RESID 141 (A): CA 54.515 54.515 52.394 2.121 RESID 141 (A): CB 18.001 18.001 20.506 -2.505 RESID 141 (A): H 7.251 7.251 7.969 -0.718 RESID 142 (A): N 121.272 121.272 119.420 1.852 RESID 142 (A): HA 4.184 4.184 4.362 -0.178 RESID 142 (A): CA 54.657 54.657 52.198 2.459 RESID 142 (A): CB 18.217 18.217 18.941 -0.724 RESID 142 (A): H 7.940 7.940 8.260 -0.320 RESID 143 (D): N 121.599 121.599 119.761 1.838 RESID 143 (D): HA 4.336 4.336 4.408 -0.072 RESID 143 (D): CA 56.975 56.975 56.024 0.951 RESID 143 (D): CB 40.035 40.035 41.090 -1.056 RESID 143 (D): H 9.272 9.272 8.598 0.674 RESID 144 (L): HA 4.111 4.111 4.548 -0.437 RESID 144 (L): CA 54.547 54.547 55.846 -1.300 RESID 144 (L): CB 41.055 41.055 40.478 0.577 RESID 145 (Q): N 116.940 116.940 118.144 -1.204 RESID 145 (Q): HA 3.752 3.752 4.466 -0.714 RESID 145 (Q): CA 55.823 55.823 55.702 0.121 RESID 145 (Q): CB 26.132 26.132 29.964 -3.832 RESID 145 (Q): H 7.750 7.750 8.315 -0.565 RESID 146 (L): N 119.399 119.399 119.020 0.379 RESID 146 (L): HA 3.886 3.886 4.439 -0.553 RESID 146 (L): CA 56.313 56.313 55.596 0.717 RESID 146 (L): CB 43.142 43.142 43.238 -0.096 RESID 146 (L): H 7.516 7.516 7.424 0.092 RESID 147 (Q): N 123.118 123.118 120.646 2.472 RESID 147 (Q): HA 4.147 4.147 4.327 -0.180 RESID 147 (Q): CA 54.867 54.867 55.336 -0.469 RESID 147 (Q): CB 30.525 30.525 29.843 0.682 RESID 147 (Q): H 8.895 8.895 8.402 0.493 RESID 148 (G): N 106.555 106.555 107.635 -1.080 RESID 148 (G): CA 45.104 45.104 44.819 0.284 RESID 148 (G): H 7.275 7.275 7.694 -0.419 RESID 149 (V): N 110.030 110.030 115.494 -5.464 RESID 149 (V): HA 4.471 4.471 4.550 -0.079 RESID 149 (V): CA 57.637 57.637 59.340 -1.703 RESID 149 (V): CB 34.682 34.682 33.368 1.314 RESID 149 (V): H 8.267 8.267 8.051 0.216 RESID 150 (P): HA 4.810 4.810 4.889 -0.079 RESID 150 (P): CA 62.144 62.144 62.504 -0.360 RESID 150 (P): CB 34.926 34.926 32.610 2.316 RESID 151 (A): N 123.567 123.567 121.085 2.482 RESID 151 (A): HA 4.885 4.885 4.613 0.272 RESID 151 (A): CA 51.625 51.625 52.371 -0.746 RESID 151 (A): CB 24.847 24.847 21.600 3.247 RESID 151 (A): H 8.249 8.249 8.632 -0.383 RESID 152 (M): N 121.866 121.866 125.179 -3.313 RESID 152 (M): HA 5.724 5.724 4.782 0.942 RESID 152 (M): CA 55.487 55.487 54.865 0.622 RESID 152 (M): CB 36.830 36.830 35.066 1.764 RESID 152 (M): H 8.610 8.610 8.467 0.143 RESID 153 (Y): N 124.782 124.782 126.140 -1.358 RESID 153 (Y): HA 5.754 5.754 4.990 0.764 RESID 153 (Y): CA 56.208 56.208 57.235 -1.027 RESID 153 (Y): CB 42.990 42.990 39.835 3.155 RESID 153 (Y): H 9.685 9.685 9.392 0.293 RESID 154 (V): N 121.914 121.914 124.870 -2.956 RESID 154 (V): CB 34.660 34.660 32.185 2.475 RESID 154 (V): H 9.441 9.441 8.010 1.431 RESID 155 (N): HA 4.739 4.739 4.333 0.406 RESID 155 (N): CA 54.473 54.473 56.679 -2.207 RESID 155 (N): CB 37.154 37.154 38.071 -0.917 RESID 156 (G): N 106.059 106.059 104.673 1.386 RESID 156 (G): CA 46.186 46.186 45.329 0.857 RESID 156 (G): H 9.354 9.354 8.705 0.649 RESID 157 (K): N 114.357 114.357 119.136 -4.779 RESID 157 (K): HA 4.552 4.552 4.522 0.030 RESID 157 (K): CA 56.755 56.755 55.164 1.591 RESID 157 (K): CB 36.788 36.788 32.534 4.254 RESID 157 (K): H 7.877 7.877 7.556 0.322 RESID 158 (Y): N 117.900 117.900 117.460 0.440 RESID 158 (Y): HA 5.864 5.864 5.478 0.386 RESID 158 (Y): CA 54.856 54.856 57.303 -2.446 RESID 158 (Y): CB 42.879 42.879 43.195 -0.316 RESID 158 (Y): H 7.876 7.876 7.623 0.253 RESID 159 (Q): N 125.094 125.094 121.302 3.792 RESID 159 (Q): HA 4.753 4.753 4.791 -0.038 RESID 159 (Q): CA 53.406 53.406 54.941 -1.535 RESID 159 (Q): CB 31.849 31.849 32.746 -0.897 RESID 159 (Q): H 9.701 9.701 9.158 0.543 RESID 160 (L): N 131.941 131.941 127.732 4.209 RESID 160 (L): HA 4.011 4.011 4.119 -0.108 RESID 160 (L): CA 53.995 53.995 56.081 -2.086 RESID 160 (L): CB 40.075 40.075 41.343 -1.268 RESID 160 (L): H 8.551 8.551 7.968 0.583 RESID 161 (N): N 118.639 118.639 122.838 -4.199 RESID 161 (N): HA 5.496 5.496 5.225 0.271 RESID 161 (N): CA 49.769 49.769 50.534 -0.765 RESID 161 (N): CB 38.911 38.911 39.716 -0.805 RESID 161 (N): H 8.285 8.285 8.723 -0.438 RESID 162 (P): HA 4.789 4.789 5.027 -0.238 RESID 162 (P): CA 64.774 64.774 64.679 0.095 RESID 162 (P): CB 32.178 32.178 32.394 -0.216 RESID 163 (Q): N 116.006 116.006 116.382 -0.376 RESID 163 (Q): HA 4.226 4.226 4.334 -0.108 RESID 163 (Q): CA 57.966 57.966 57.770 0.196 RESID 163 (Q): CB 27.976 27.976 28.784 -0.808 RESID 163 (Q): H 8.086 8.086 8.349 -0.263 RESID 164 (G): N 107.393 107.393 106.677 0.716 RESID 164 (G): CA 44.603 44.603 44.628 -0.025 RESID 164 (G): H 8.030 8.030 7.773 0.257 RESID 165 (M): N 119.802 119.802 118.318 1.484 RESID 165 (M): HA 4.636 4.636 4.517 0.119 RESID 165 (M): CA 54.567 54.567 56.054 -1.487 RESID 165 (M): CB 34.464 34.464 34.310 0.154 RESID 165 (M): H 7.451 7.451 7.451 0.000 RESID 166 (D): N 121.681 121.681 120.399 1.282 RESID 166 (D): HA 4.633 4.633 4.718 -0.085 RESID 166 (D): CA 54.181 54.181 53.894 0.287 RESID 166 (D): CB 40.653 40.653 40.126 0.527 RESID 166 (D): H 8.694 8.694 8.801 -0.107 RESID 167 (T): N 112.609 112.609 115.633 -3.024 RESID 167 (T): HA 4.224 4.224 4.393 -0.169 RESID 167 (T): CA 60.340 60.340 62.195 -1.855 RESID 167 (T): CB 68.416 68.416 67.916 0.500 RESID 167 (T): H 7.860 7.860 7.955 -0.095 RESID 168 (S): N 118.936 118.936 116.977 1.959 RESID 168 (S): HA 4.158 4.158 4.587 -0.429 RESID 168 (S): CA 60.874 60.874 59.050 1.824 RESID 168 (S): CB 63.123 63.123 63.874 -0.751 RESID 168 (S): H 8.739 8.739 8.117 0.622 RESID 169 (N): N 117.875 117.875 118.549 -0.674 RESID 169 (N): HA 4.773 4.773 4.951 -0.178 RESID 169 (N): CA 52.348 52.348 53.279 -0.931 RESID 169 (N): CB 40.692 40.692 40.696 -0.004 RESID 169 (N): H 7.341 7.341 7.770 -0.429 RESID 170 (M): N 123.431 123.431 116.481 6.950 RESID 170 (M): HA 4.600 4.600 3.940 0.660 RESID 170 (M): CA 57.233 57.233 58.343 -1.110 RESID 170 (M): CB 32.751 32.751 30.157 2.595 RESID 170 (M): H 9.186 9.186 8.243 0.943 RESID 171 (D): N 120.825 120.825 121.478 -0.653 RESID 171 (D): HA 4.493 4.493 4.358 0.135 RESID 171 (D): CA 57.506 57.506 58.366 -0.860 RESID 171 (D): CB 39.788 39.788 40.930 -1.142 RESID 171 (D): H 8.232 8.232 8.304 -0.072 RESID 172 (V): N 122.666 122.666 119.789 2.877 RESID 172 (V): HA 3.778 3.778 3.787 -0.009 RESID 172 (V): CA 65.539 65.539 65.586 -0.047 RESID 172 (V): CB 31.855 31.855 31.726 0.129 RESID 172 (V): H 7.872 7.872 7.839 0.033 RESID 173 (F): N 121.872 121.872 121.123 0.749 RESID 173 (F): HA 4.380 4.380 4.154 0.226 RESID 173 (F): CA 61.464 61.464 61.547 -0.083 RESID 173 (F): CB 39.274 39.274 38.785 0.489 RESID 173 (F): H 8.250 8.250 7.750 0.500 RESID 174 (V): N 117.535 117.535 118.534 -0.999 RESID 174 (V): HA 3.043 3.043 3.088 -0.045 RESID 174 (V): CA 66.903 66.903 65.963 0.940 RESID 174 (V): CB 31.371 31.371 30.262 1.109 RESID 174 (V): H 8.138 8.138 7.924 0.214 RESID 175 (A): N 121.129 121.129 121.946 -0.817 RESID 175 (A): HA 4.126 4.126 3.907 0.219 RESID 175 (A): CA 54.768 54.768 54.947 -0.179 RESID 175 (A): CB 18.015 18.015 18.387 -0.372 RESID 175 (A): H 7.396 7.396 7.625 -0.229 RESID 176 (Q): N 120.043 120.043 116.757 3.286 RESID 176 (Q): HA 4.079 4.079 4.098 -0.019 RESID 176 (Q): CA 58.962 58.962 58.005 0.957 RESID 176 (Q): CB 28.049 28.049 29.195 -1.146 RESID 176 (Q): H 8.721 8.721 7.571 1.150 RESID 177 (Y): N 127.981 127.981 123.054 4.927 RESID 177 (Y): HA 3.591 3.591 3.924 -0.333 RESID 177 (Y): CA 61.562 61.562 61.732 -0.170 RESID 177 (Y): CB 37.978 37.978 38.074 -0.096 RESID 177 (Y): H 9.002 9.002 8.091 0.911 RESID 178 (A): N 119.796 119.796 118.678 1.118 RESID 178 (A): HA 4.030 4.030 3.876 0.154 RESID 178 (A): CA 55.405 55.405 55.069 0.336 RESID 178 (A): CB 17.969 17.969 18.015 -0.046 RESID 178 (A): H 8.392 8.392 8.074 0.318 RESID 179 (D): N 117.823 117.823 117.631 0.192 RESID 179 (D): HA 4.419 4.419 4.334 0.085 RESID 179 (D): CA 57.296 57.296 57.611 -0.315 RESID 179 (D): CB 41.803 41.803 40.838 0.965 RESID 179 (D): H 8.379 8.379 7.788 0.591 RESID 180 (T): N 117.846 117.846 115.301 2.545 RESID 180 (T): HA 4.179 4.179 3.994 0.185 RESID 180 (T): CA 67.378 67.378 65.182 2.196 RESID 180 (T): CB 67.733 67.733 68.664 -0.931 RESID 180 (T): H 8.255 8.255 8.015 0.240 RESID 181 (V): N 120.101 120.101 120.279 -0.178 RESID 181 (V): HA 3.181 3.181 3.408 -0.227 RESID 181 (V): CA 67.780 67.780 66.429 1.351 RESID 181 (V): CB 30.931 30.931 31.333 -0.402 RESID 181 (V): H 7.772 7.772 8.056 -0.284 RESID 182 (K): N 119.144 119.144 117.056 2.088 RESID 182 (K): HA 3.630 3.630 4.087 -0.457 RESID 182 (K): CA 60.361 60.361 58.627 1.734 RESID 182 (K): CB 32.280 32.280 31.836 0.444 RESID 182 (K): H 7.758 7.758 7.449 0.309 RESID 183 (Q): N 116.269 116.269 118.054 -1.785 RESID 183 (Q): HA 3.985 3.985 4.073 -0.088 RESID 183 (Q): CA 59.283 59.283 58.025 1.258 RESID 183 (Q): CB 29.323 29.323 28.946 0.377 RESID 183 (Q): H 8.114 8.114 7.530 0.584 RESID 184 (L): N 119.688 119.688 118.659 1.029 RESID 184 (L): HA 3.635 3.635 3.761 -0.126 RESID 184 (L): CA 57.041 57.041 56.938 0.103 RESID 184 (L): CB 42.060 42.060 42.013 0.047 RESID 184 (L): H 8.000 8.000 7.352 0.648 RESID 185 (V): N 121.017 121.017 118.072 2.945 RESID 185 (V): HA 3.512 3.512 3.841 -0.329 RESID 185 (V): CA 65.742 65.742 66.178 -0.437 RESID 185 (V): CB 31.564 31.564 31.663 -0.099 RESID 185 (V): H 8.494 8.494 7.409 1.085 RESID 186 (E): N 117.535 117.535 115.446 2.089 RESID 186 (E): HA 4.120 4.120 4.328 -0.208 RESID 186 (E): CA 57.159 57.159 56.594 0.565 RESID 186 (E): CB 29.789 29.789 29.294 0.495 RESID 186 (E): H 7.541 7.541 8.220 -0.679 RESID 187 (K): N 121.929 121.929 120.397 1.532 RESID 187 (K): HA 4.126 4.126 4.395 -0.269 RESID 187 (K): CA 57.748 57.748 55.488 2.260 RESID 187 (K): CB 32.718 32.718 32.569 0.149 RESID 187 (K): H 7.358 7.358 7.394 -0.036 N HA C CA CB H RESID 1 (A): 3.920 0.455 ----- -1.533 1.093 -0.320 RESID 2 (Q): 4.538 -0.077 ----- -0.318 -2.201 0.073 RESID 3 (I): 0.588 -0.238 ----- 1.250 -0.925 -0.034 RESID 4 (T): 3.216 -0.175 ----- -0.188 -0.152 0.679 RESID 5 (D): 5.445 -0.361 ----- 1.232 0.568 -0.017 RESID 6 (G): 3.172 ----- ----- -0.502 ----- -0.225 RESID 7 (K): 2.956 0.034 ----- -0.143 -2.102 0.659 RESID 8 (Q): -0.010 -0.573 ----- 1.806 -4.324 0.865 RESID 9 (Y): -1.216 -0.248 ----- -1.173 -0.075 0.184 RESID 10 (I): 0.094 -0.008 ----- 0.414 -0.086 0.538 RESID 11 (T): 8.368 0.069 ----- 2.854 -1.538 1.004 RESID 12 (L): 3.666 -0.015 ----- -0.052 -0.857 0.306 RESID 13 (D): 1.470 -0.142 ----- 0.118 -0.500 0.063 RESID 14 (K): 0.117 0.115 ----- -1.596 -0.457 -0.299 RESID 15 (P): ----- 0.225 ----- -0.862 2.831 ----- RESID 16 (I): ----- 0.022 ----- -3.102 -1.914 ----- RESID 17 (A): -0.756 -0.002 ----- -0.537 0.447 -0.143 RESID 18 (G): ----- ----- ----- -0.222 ----- ----- RESID 20 (P): ----- 0.056 ----- -0.654 -0.474 ----- RESID 23 (L): ----- 0.501 ----- -2.224 -0.082 ----- RESID 24 (E): 7.941 0.027 ----- -1.010 0.678 0.810 RESID 25 (F): 2.794 0.207 ----- -1.098 0.203 0.383 RESID 26 (F): 0.650 -0.200 ----- -2.333 2.497 0.563 RESID 27 (S): -6.331 -0.647 ----- -1.675 -0.653 -1.370 RESID 28 (F): 16.647 0.272 ----- 4.673 -1.410 2.457 RESID 29 (Y): -2.275 -0.266 ----- 1.851 0.740 1.052 RESID 30 (C): 2.748 0.002 ----- -2.201 18.236 -0.551 RESID 31 (P): ----- 0.848 ----- 0.541 0.049 ----- RESID 32 (H): ----- 0.287 ----- -2.608 1.128 ----- RESID 33 (C): 1.190 0.271 ----- 2.171 7.776 0.436 RESID 34 (Y): 0.999 -1.750 ----- -1.419 -1.268 0.045 RESID 35 (Q): 1.233 -0.392 ----- -0.153 -0.534 -0.867 RESID 36 (F): 4.619 -0.517 ----- 2.858 -0.444 0.790 RESID 37 (E): -0.272 0.072 ----- 1.997 0.320 -0.015 RESID 38 (E): -3.916 -0.080 ----- -1.183 -1.370 0.348 RESID 39 (V): -1.993 0.092 ----- -0.772 -0.107 -0.511 RESID 40 (L): 0.178 0.102 ----- -1.087 1.086 0.397 RESID 41 (H): -1.364 0.193 ----- -1.332 -1.663 -1.029 RESID 42 (V): -0.374 -0.702 ----- 2.865 -0.707 0.924 RESID 43 (S): -3.473 -0.023 ----- -1.136 -0.464 0.173 RESID 44 (D): 4.820 -0.201 ----- 2.629 0.365 -0.628 RESID 45 (N): 3.204 -0.450 ----- 2.610 -0.703 -0.129 RESID 46 (V): 0.100 -0.425 ----- 0.721 -0.576 0.682 RESID 47 (R): -0.461 -0.090 ----- 0.213 0.360 1.018 RESID 48 (Q): -2.067 -0.080 ----- -0.365 0.244 -0.846 RESID 49 (K): -0.146 -0.148 ----- -0.812 0.479 -0.578 RESID 50 (L): -2.079 -0.240 ----- 0.877 -1.628 0.149 RESID 51 (P): ----- -0.083 ----- 0.146 -0.921 ----- RESID 52 (E): 6.552 -0.131 ----- 1.503 1.823 0.249 RESID 53 (G): 3.214 ----- ----- -0.721 ----- 0.800 RESID 54 (T): 2.906 -0.197 ----- 1.820 -0.626 -0.080 RESID 55 (K): 9.839 0.330 ----- -1.326 0.761 0.537 RESID 56 (M): -0.197 0.830 ----- -1.779 1.728 -0.071 RESID 57 (T): 4.327 -0.293 ----- 1.666 0.141 1.022 RESID 58 (K): 5.652 0.599 ----- -2.585 0.851 0.225 RESID 59 (Y): 2.810 0.672 ----- -3.692 1.349 0.494 RESID 60 (H): 2.431 0.338 ----- 1.065 0.518 0.779 RESID 61 (V): -0.996 0.310 ----- -1.798 -0.874 -1.987 RESID 62 (E): ----- -0.497 ----- 1.012 1.599 ----- RESID 63 (F): -10.313 -0.021 ----- -0.374 -3.258 -1.952 RESID 64 (L): 0.436 0.122 ----- -0.696 -1.085 -1.143 RESID 65 (G): 1.772 ----- ----- -0.523 ----- -0.044 RESID 66 (P): ----- 0.232 ----- 0.421 -0.267 ----- RESID 67 (L): -4.684 0.593 ----- -1.049 -0.194 -0.244 RESID 68 (G): -0.003 ----- ----- 2.773 ----- -0.161 RESID 69 (K): 4.277 -0.269 ----- 3.040 -0.871 1.114 RESID 70 (D): 1.901 0.146 ----- -0.123 1.635 0.207 RESID 71 (L): 0.255 0.249 ----- -0.832 1.919 1.638 RESID 72 (T): 4.549 0.090 ----- 2.076 0.491 0.241 RESID 73 (Q): 3.306 -0.018 ----- 0.419 -2.200 0.314 RESID 74 (A): 0.879 0.259 ----- -0.098 1.008 1.504 RESID 75 (W): 0.922 0.450 ----- -1.342 -0.187 0.541 RESID 76 (A): -1.512 0.138 ----- -0.310 2.321 -0.276 RESID 77 (V): 1.256 -0.425 ----- 0.871 -1.521 0.664 RESID 78 (A): -0.806 -0.174 ----- -0.205 -0.635 0.571 RESID 79 (I): 0.623 -0.496 ----- 0.266 0.141 0.373 RESID 80 (A): 3.434 -0.169 ----- 0.414 -1.020 0.679 RESID 81 (L): -0.342 -0.064 ----- 0.167 0.086 1.042 RESID 82 (G): 4.593 ----- ----- 1.663 ----- 0.068 RESID 83 (V): -2.646 0.453 ----- -1.554 -0.951 0.296 RESID 84 (E): 4.272 -0.167 ----- 0.525 -0.084 2.210 RESID 85 (D): 0.107 0.126 ----- -0.460 -0.516 0.142 RESID 86 (K): 2.582 0.195 ----- -0.455 0.491 -0.256 RESID 87 (I): -3.886 -0.168 ----- -0.855 3.185 -0.110 RESID 88 (T): 3.297 -0.681 ----- 5.711 -1.913 -0.029 RESID 89 (A): -1.884 -0.150 ----- 1.612 -1.657 0.524 RESID 90 (P): ----- 0.012 ----- 0.065 0.028 ----- RESID 91 (M): 3.143 0.008 ----- -0.740 -1.754 -0.309 RESID 92 (F): 5.346 -0.105 ----- 4.414 -0.809 0.926 RESID 93 (E): -2.693 -0.299 ----- 0.943 -0.192 0.198 RESID 94 (A): 3.172 -0.444 ----- 1.521 -0.801 0.349 RESID 95 (V): -0.743 -0.217 ----- 1.589 -1.726 1.152 RESID 96 (Q): -4.133 0.262 ----- 1.251 0.997 0.045 RESID 97 (K): -2.007 0.534 ----- -1.652 -0.305 0.449 RESID 98 (T): 2.723 0.026 ----- -0.619 -1.540 0.805 RESID 99 (Q): -0.041 0.065 ----- 0.331 -1.048 -1.185 RESID 100 (T): -3.853 0.189 ----- -3.131 -0.897 0.680 RESID 101 (V): -1.594 0.407 ----- -2.339 0.890 -0.833 RESID 102 (Q): 1.438 0.013 ----- -0.921 -1.119 1.155 RESID 103 (S): 3.166 0.111 ----- -0.214 0.977 0.400 RESID 104 (V): -0.903 0.102 ----- -0.472 -0.716 0.022 RESID 105 (A): 5.439 -0.219 ----- 0.761 0.314 -0.098 RESID 106 (D): -0.143 -0.383 ----- 0.806 0.137 -0.599 RESID 107 (I): 1.000 -0.806 ----- 1.759 0.001 0.013 RESID 108 (R): -0.558 -0.846 ----- -0.083 0.833 -1.034 RESID 109 (K): -2.651 -0.151 ----- -0.311 -0.026 -0.626 RESID 110 (V): -0.451 -0.008 ----- -0.449 -0.144 -0.304 RESID 111 (F): 0.913 -0.235 ----- -0.828 0.129 -0.154 RESID 112 (V): 2.189 0.613 ----- -1.316 0.106 0.864 RESID 113 (D): 2.509 0.048 ----- -0.355 -1.445 0.522 RESID 114 (A): 3.136 0.178 ----- -1.026 -1.328 -0.064 RESID 115 (G): 2.153 ----- ----- 0.445 ----- 0.290 RESID 116 (V): 0.937 0.047 ----- -2.169 -0.442 0.343 RESID 117 (K): 1.227 -0.212 ----- 0.496 -0.787 0.631 RESID 118 (G): 5.233 ----- ----- 0.935 ----- 0.247 RESID 119 (E): 0.884 -0.048 ----- 1.455 -0.653 1.176 RESID 120 (D): 1.914 -0.013 ----- 0.476 -2.870 -0.588 RESID 121 (Y): 3.902 -0.626 ----- 0.873 -0.945 -0.260 RESID 122 (D): 0.724 -0.374 ----- 1.187 -0.928 0.786 RESID 123 (A): -0.376 -0.231 ----- 1.125 -1.292 0.309 RESID 124 (A): -1.929 0.085 ----- -1.029 0.386 -0.241 RESID 125 (W): 2.386 -0.738 ----- 1.392 -0.923 1.089 RESID 126 (N): -2.537 -0.013 ----- 0.228 1.433 -0.739 RESID 127 (S): 1.155 -0.273 ----- 1.292 -0.056 -0.345 RESID 128 (F): ----- -0.066 ----- -0.614 -0.391 ----- RESID 129 (V): 1.009 -0.092 ----- -0.233 0.751 0.005 RESID 130 (V): 4.612 -0.011 ----- 0.266 -0.155 -0.359 RESID 131 (K): 1.563 0.037 ----- -0.067 -0.017 0.359 RESID 132 (S): 1.064 0.080 ----- -0.366 -0.532 0.269 RESID 133 (L): 2.726 0.351 ----- -0.549 2.190 0.765 RESID 134 (V): 4.964 -0.552 ----- 2.553 -0.331 0.574 RESID 135 (A): -0.106 0.237 ----- -0.505 -0.763 -0.394 RESID 136 (Q): 1.447 0.094 ----- 0.803 1.226 0.533 RESID 137 (Q): 0.686 -0.734 ----- 0.762 2.188 0.061 RESID 138 (E): 3.503 -0.187 ----- 0.221 -0.348 -0.017 RESID 139 (K): 5.425 -0.258 ----- 2.448 -0.530 0.702 RESID 140 (A): -0.054 -0.268 ----- 1.786 -1.590 0.454 RESID 141 (A): -2.225 -0.732 ----- 2.121 -2.505 -0.718 RESID 142 (A): 1.852 -0.178 ----- 2.459 -0.724 -0.320 RESID 143 (D): 1.838 -0.072 ----- 0.951 -1.056 0.674 RESID 144 (L): ----- -0.437 ----- -1.300 0.577 ----- RESID 145 (Q): -1.204 -0.714 ----- 0.121 -3.832 -0.565 RESID 146 (L): 0.379 -0.553 ----- 0.717 -0.096 0.092 RESID 147 (Q): 2.472 -0.180 ----- -0.469 0.682 0.493 RESID 148 (G): -1.080 ----- ----- 0.284 ----- -0.419 RESID 149 (V): -5.464 -0.079 ----- -1.703 1.314 0.216 RESID 150 (P): ----- -0.079 ----- -0.360 2.316 ----- RESID 151 (A): 2.482 0.272 ----- -0.746 3.247 -0.383 RESID 152 (M): -3.313 0.942 ----- 0.622 1.764 0.143 RESID 153 (Y): -1.358 0.764 ----- -1.027 3.155 0.293 RESID 154 (V): -2.956 ----- ----- ----- 2.475 1.431 RESID 155 (N): ----- 0.406 ----- -2.207 -0.917 ----- RESID 156 (G): 1.386 ----- ----- 0.857 ----- 0.649 RESID 157 (K): -4.779 0.030 ----- 1.591 4.254 0.322 RESID 158 (Y): 0.440 0.386 ----- -2.446 -0.316 0.253 RESID 159 (Q): 3.792 -0.038 ----- -1.535 -0.897 0.543 RESID 160 (L): 4.209 -0.108 ----- -2.086 -1.268 0.583 RESID 161 (N): -4.199 0.271 ----- -0.765 -0.805 -0.438 RESID 162 (P): ----- -0.238 ----- 0.095 -0.216 ----- RESID 163 (Q): -0.376 -0.108 ----- 0.196 -0.808 -0.263 RESID 164 (G): 0.716 ----- ----- -0.025 ----- 0.257 RESID 165 (M): 1.484 0.119 ----- -1.487 0.154 0.000 RESID 166 (D): 1.282 -0.085 ----- 0.287 0.527 -0.107 RESID 167 (T): -3.024 -0.169 ----- -1.855 0.500 -0.095 RESID 168 (S): 1.959 -0.429 ----- 1.824 -0.751 0.622 RESID 169 (N): -0.674 -0.178 ----- -0.931 -0.004 -0.429 RESID 170 (M): 6.950 0.660 ----- -1.110 2.595 0.943 RESID 171 (D): -0.653 0.135 ----- -0.860 -1.142 -0.072 RESID 172 (V): 2.877 -0.009 ----- -0.047 0.129 0.033 RESID 173 (F): 0.749 0.226 ----- -0.083 0.489 0.500 RESID 174 (V): -0.999 -0.045 ----- 0.940 1.109 0.214 RESID 175 (A): -0.817 0.219 ----- -0.179 -0.372 -0.229 RESID 176 (Q): 3.286 -0.019 ----- 0.957 -1.146 1.150 RESID 177 (Y): 4.927 -0.333 ----- -0.170 -0.096 0.911 RESID 178 (A): 1.118 0.154 ----- 0.336 -0.046 0.318 RESID 179 (D): 0.192 0.085 ----- -0.315 0.965 0.591 RESID 180 (T): 2.545 0.185 ----- 2.196 -0.931 0.240 RESID 181 (V): -0.178 -0.227 ----- 1.351 -0.402 -0.284 RESID 182 (K): 2.088 -0.457 ----- 1.734 0.444 0.309 RESID 183 (Q): -1.785 -0.088 ----- 1.258 0.377 0.584 RESID 184 (L): 1.029 -0.126 ----- 0.103 0.047 0.648 RESID 185 (V): 2.945 -0.329 ----- -0.437 -0.099 1.085 RESID 186 (E): 2.089 -0.208 ----- 0.565 0.495 -0.679 RESID 187 (K): 1.532 -0.269 ----- 2.260 0.149 -0.036 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 168 Average Difference: -1.103 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 195 Average Difference: 0.031 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 184 Average Difference: -0.103 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 1.977 ppm Count: 174 Average Difference: -0.046 +/- 1.982 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 168 Average Difference: -0.202 +/- 0.653 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.881 -0.110 RESID 0 (N): CA 53.288 53.288 53.357 -0.069 RESID 0 (N): CB 38.921 38.921 39.426 -0.505 RESID 1 (A): N 125.275 125.275 124.773 0.502 RESID 1 (A): HA 4.319 4.319 4.211 0.108 RESID 1 (A): CA 52.033 52.033 52.695 -0.662 RESID 1 (A): CB 19.124 19.124 17.453 1.671 RESID 1 (A): H 8.441 8.441 8.159 0.282 RESID 2 (Q): N 121.120 121.120 118.379 2.741 RESID 2 (Q): HA 4.479 4.479 4.546 -0.067 RESID 2 (Q): CA 55.413 55.413 55.100 0.313 RESID 2 (Q): CB 29.494 29.494 29.609 -0.115 RESID 2 (Q): H 8.334 8.334 8.067 0.267 RESID 3 (I): N 120.380 120.380 118.810 1.570 RESID 3 (I): HA 4.411 4.411 4.846 -0.435 RESID 3 (I): CA 60.793 60.793 59.200 1.593 RESID 3 (I): CB 39.691 39.691 40.692 -1.001 RESID 3 (I): H 8.197 8.197 8.040 0.157 RESID 4 (T): N 120.223 120.223 119.900 0.323 RESID 4 (T): HA 4.566 4.566 4.630 -0.064 RESID 4 (T): CA 61.500 61.500 61.300 0.200 RESID 4 (T): CB 71.727 71.727 70.323 1.404 RESID 4 (T): H 9.119 9.119 8.948 0.171 RESID 5 (D): N 128.193 128.193 125.884 2.309 RESID 5 (D): HA 3.146 3.146 3.036 0.110 RESID 5 (D): CA 55.349 55.349 54.918 0.431 RESID 5 (D): CB 41.001 41.001 39.713 1.288 RESID 5 (D): H 8.510 8.510 8.761 -0.251 RESID 6 (G): N 117.400 117.400 113.443 3.957 RESID 6 (G): CA 44.982 44.982 45.476 -0.494 RESID 6 (G): H 8.608 8.608 8.397 0.211 RESID 7 (K): N 122.122 122.122 120.965 1.157 RESID 7 (K): HA 4.602 4.602 4.421 0.181 RESID 7 (K): CA 56.664 56.664 56.998 -0.334 RESID 7 (K): CB 31.763 31.763 33.178 -1.415 RESID 7 (K): H 8.131 8.131 7.702 0.429 RESID 8 (Q): N 115.920 115.920 116.289 -0.369 RESID 8 (Q): HA 4.129 4.129 4.425 -0.296 RESID 8 (Q): CA 59.067 59.067 57.909 1.158 RESID 8 (Q): CB 27.086 27.086 29.939 -2.853 RESID 8 (Q): H 8.548 8.548 8.048 0.500 RESID 9 (Y): N 112.118 112.118 113.848 -1.730 RESID 9 (Y): HA 5.118 5.118 5.377 -0.259 RESID 9 (Y): CA 54.738 54.738 55.608 -0.870 RESID 9 (Y): CB 41.177 41.177 41.242 -0.065 RESID 9 (Y): H 7.572 7.572 7.313 0.259 RESID 10 (I): N 119.488 119.488 119.000 0.488 RESID 10 (I): HA 4.581 4.581 4.427 0.154 RESID 10 (I): CA 58.998 58.998 58.379 0.619 RESID 10 (I): CB 42.003 42.003 40.964 1.039 RESID 10 (I): H 9.365 9.365 9.137 0.228 RESID 11 (T): N 126.054 126.054 119.173 6.881 RESID 11 (T): HA 4.837 4.837 5.235 -0.398 RESID 11 (T): CA 63.376 63.376 61.720 1.656 RESID 11 (T): CB 68.487 68.487 69.969 -1.482 RESID 11 (T): H 9.153 9.153 8.276 0.877 RESID 12 (L): N 129.370 129.370 126.721 2.649 RESID 12 (L): HA 4.249 4.249 4.503 -0.254 RESID 12 (L): CA 55.286 55.286 54.558 0.728 RESID 12 (L): CB 41.506 41.506 42.733 -1.227 RESID 12 (L): H 8.636 8.636 8.616 0.020 RESID 13 (D): N 122.179 122.179 122.698 -0.519 RESID 13 (D): HA 4.438 4.438 4.526 -0.088 RESID 13 (D): CA 55.724 55.724 55.673 0.051 RESID 13 (D): CB 40.885 40.885 41.337 -0.452 RESID 13 (D): H 8.494 8.494 8.447 0.047 RESID 14 (K): N 119.361 119.361 119.866 -0.505 RESID 14 (K): HA 4.762 4.762 4.653 0.109 RESID 14 (K): CA 52.487 52.487 54.052 -1.565 RESID 14 (K): CB 32.903 32.903 33.241 -0.338 RESID 14 (K): H 7.714 7.714 8.215 -0.501 RESID 15 (P): HA 4.603 4.603 4.471 0.132 RESID 15 (P): CA 62.261 62.261 62.673 -0.412 RESID 15 (P): CB 32.697 32.697 29.977 2.720 RESID 16 (I): HA 4.362 4.362 4.341 0.021 RESID 16 (I): CA 58.576 58.576 61.803 -3.227 RESID 16 (I): CB 38.242 38.242 38.726 -0.484 RESID 17 (A): N 130.287 130.287 129.048 1.239 RESID 17 (A): HA 4.348 4.348 4.653 -0.305 RESID 17 (A): CA 52.651 52.651 51.603 1.048 RESID 17 (A): CB 19.344 19.344 20.583 -1.239 RESID 17 (A): H 8.396 8.396 8.139 0.257 RESID 18 (G): CA 45.218 45.218 44.922 0.296 RESID 20 (P): HA 4.401 4.401 4.352 0.049 RESID 20 (P): CA 63.392 63.392 62.600 0.792 RESID 20 (P): CB 31.678 31.678 32.482 -0.804 RESID 23 (L): HA 5.038 5.038 4.576 0.462 RESID 23 (L): CA 52.966 52.966 54.913 -1.947 RESID 23 (L): CB 46.113 46.113 46.210 -0.097 RESID 24 (E): N 127.720 127.720 119.055 8.665 RESID 24 (E): HA 5.605 5.605 5.481 0.124 RESID 24 (E): CA 53.438 53.438 53.981 -0.543 RESID 24 (E): CB 33.704 33.704 34.109 -0.405 RESID 24 (E): H 8.973 8.973 8.408 0.565 RESID 25 (F): N 121.108 121.108 120.798 0.310 RESID 25 (F): HA 6.066 6.066 5.681 0.385 RESID 25 (F): CA 55.945 55.945 56.688 -0.743 RESID 25 (F): CB 44.006 44.006 42.213 1.793 RESID 25 (F): H 9.266 9.266 9.006 0.260 RESID 26 (F): N 120.125 120.125 118.940 1.185 RESID 26 (F): HA 4.781 4.781 4.963 -0.182 RESID 26 (F): CA 54.838 54.838 56.344 -1.506 RESID 26 (F): CB 43.604 43.604 41.383 2.221 RESID 26 (F): H 8.957 8.957 9.199 -0.242 RESID 27 (S): N 109.643 109.643 113.297 -3.654 RESID 27 (S): HA 3.584 3.584 4.325 -0.741 RESID 27 (S): CA 54.556 54.556 54.952 -0.396 RESID 27 (S): CB 64.711 64.711 65.226 -0.515 RESID 27 (S): H 6.543 6.543 7.999 -1.456 RESID 28 (F): N 132.096 132.096 118.641 13.455 RESID 28 (F): HA 4.367 4.367 3.767 0.600 RESID 28 (F): CA 62.530 62.530 58.702 3.828 RESID 28 (F): CB 38.643 38.643 39.267 -0.624 RESID 28 (F): H 11.199 11.199 8.719 2.480 RESID 29 (Y): N 115.582 115.582 116.214 -0.632 RESID 29 (Y): HA 4.369 4.369 4.495 -0.126 RESID 29 (Y): CA 59.845 59.845 57.825 2.020 RESID 29 (Y): CB 39.781 39.781 38.608 1.173 RESID 29 (Y): H 8.619 8.619 7.886 0.733 RESID 30 (C): N 121.025 121.025 118.908 2.117 RESID 30 (C): HA 5.006 5.006 4.827 0.179 RESID 30 (C): CA 52.459 52.459 55.688 -3.229 RESID 30 (C): CB 46.378 46.378 27.417 18.961 RESID 30 (C): H 7.284 7.284 7.679 -0.395 RESID 31 (P): HA 5.077 5.077 4.461 0.616 RESID 31 (P): CA 65.973 65.973 64.841 1.132 RESID 31 (P): CB 32.208 32.208 32.241 -0.033 RESID 32 (H): HA 4.604 4.604 4.140 0.464 RESID 32 (H): CA 58.447 58.447 60.676 -2.229 RESID 32 (H): CB 30.054 30.054 28.657 1.397 RESID 33 (C): N 117.365 117.365 116.260 1.105 RESID 33 (C): HA 4.539 4.539 4.222 0.317 RESID 33 (C): CA 63.192 63.192 61.293 1.899 RESID 33 (C): CB 33.843 33.843 25.773 8.070 RESID 33 (C): H 8.921 8.921 8.572 0.349 RESID 34 (Y): N 123.491 123.491 122.901 0.590 RESID 34 (Y): HA 2.762 2.762 4.296 -1.534 RESID 34 (Y): CA 60.433 60.433 62.367 -1.935 RESID 34 (Y): CB 37.485 37.485 38.408 -0.923 RESID 34 (Y): H 7.650 7.650 7.600 0.050 RESID 35 (Q): N 118.639 118.639 118.120 0.519 RESID 35 (Q): HA 3.712 3.712 3.997 -0.285 RESID 35 (Q): CA 58.410 58.410 59.044 -0.634 RESID 35 (Q): CB 27.933 27.933 28.535 -0.602 RESID 35 (Q): H 7.641 7.641 8.302 -0.661 RESID 36 (F): N 121.254 121.254 116.102 5.152 RESID 36 (F): HA 4.030 4.030 4.342 -0.312 RESID 36 (F): CA 60.801 60.801 58.649 2.152 RESID 36 (F): CB 38.919 38.919 38.267 0.652 RESID 36 (F): H 8.721 8.721 8.616 0.105 RESID 37 (E): N 116.279 116.279 115.897 0.382 RESID 37 (E): HA 4.327 4.327 4.394 -0.067 RESID 37 (E): CA 57.784 57.784 56.023 1.761 RESID 37 (E): CB 30.856 30.856 31.012 -0.156 RESID 37 (E): H 7.705 7.705 7.566 0.139 RESID 38 (E): N 112.285 112.285 114.847 -2.562 RESID 38 (E): HA 4.006 4.006 3.912 0.094 RESID 38 (E): CA 55.578 55.578 56.642 -1.064 RESID 38 (E): CB 29.783 29.783 31.571 -1.788 RESID 38 (E): H 7.870 7.870 7.473 0.397 RESID 39 (V): N 117.365 117.365 120.263 -2.898 RESID 39 (V): HA 4.008 4.008 3.754 0.254 RESID 39 (V): CA 63.965 63.965 65.273 -1.308 RESID 39 (V): CB 32.360 32.360 32.378 -0.018 RESID 39 (V): H 6.850 6.850 7.403 -0.553 RESID 40 (L): N 116.098 116.098 116.912 -0.814 RESID 40 (L): HA 4.093 4.093 4.164 -0.071 RESID 40 (L): CA 55.099 55.099 55.453 -0.354 RESID 40 (L): CB 43.113 43.113 42.296 0.817 RESID 40 (L): H 8.171 8.171 7.850 0.321 RESID 41 (H): N 111.930 111.930 114.555 -2.625 RESID 41 (H): HA 4.506 4.506 4.250 0.256 RESID 41 (H): CA 55.467 55.467 56.533 -1.066 RESID 41 (H): CB 25.603 25.603 26.694 -1.091 RESID 41 (H): H 6.459 6.459 7.395 -0.936 RESID 42 (V): N 120.465 120.465 121.161 -0.696 RESID 42 (V): HA 3.028 3.028 3.415 -0.387 RESID 42 (V): CA 67.972 67.972 66.477 1.495 RESID 42 (V): CB 30.886 30.886 30.723 0.163 RESID 42 (V): H 8.621 8.621 8.182 0.439 RESID 43 (S): N 113.968 113.968 115.760 -1.792 RESID 43 (S): HA 4.002 4.002 3.922 0.080 RESID 43 (S): CA 61.242 61.242 62.014 -0.772 RESID 43 (S): CB 62.565 62.565 62.905 -0.340 RESID 43 (S): H 8.040 8.040 7.661 0.379 RESID 44 (D): N 121.731 121.731 121.415 0.316 RESID 44 (D): HA 4.414 4.414 4.410 0.004 RESID 44 (D): CA 57.232 57.232 57.456 -0.224 RESID 44 (D): CB 41.032 41.032 40.408 0.624 RESID 44 (D): H 8.215 8.215 8.494 -0.279 RESID 45 (N): N 118.906 118.906 119.147 -0.241 RESID 45 (N): HA 4.272 4.272 4.380 -0.108 RESID 45 (N): CA 57.322 57.322 56.407 0.915 RESID 45 (N): CB 39.627 39.627 38.760 0.867 RESID 45 (N): H 7.860 7.860 7.863 -0.003 RESID 46 (V): N 119.934 119.934 118.543 1.391 RESID 46 (V): HA 3.465 3.465 3.625 -0.160 RESID 46 (V): CA 66.801 66.801 66.392 0.409 RESID 46 (V): CB 31.349 31.349 31.368 -0.019 RESID 46 (V): H 8.583 8.583 8.533 0.050 RESID 47 (R): N 119.655 119.655 120.624 -0.969 RESID 47 (R): HA 3.821 3.821 3.964 -0.143 RESID 47 (R): CA 59.802 59.802 59.265 0.537 RESID 47 (R): CB 30.338 30.338 29.812 0.526 RESID 47 (R): H 8.522 8.522 7.652 0.870 RESID 48 (Q): N 115.072 115.072 117.106 -2.034 RESID 48 (Q): HA 4.118 4.118 4.159 -0.041 RESID 48 (Q): CA 57.729 57.729 58.131 -0.402 RESID 48 (Q): CB 29.010 29.010 28.887 0.123 RESID 48 (Q): H 7.605 7.605 7.718 -0.113 RESID 49 (K): N 116.858 116.858 115.959 0.899 RESID 49 (K): HA 4.422 4.422 4.478 -0.056 RESID 49 (K): CA 54.805 54.805 55.431 -0.626 RESID 49 (K): CB 33.648 33.648 33.701 -0.053 RESID 49 (K): H 7.460 7.460 7.817 -0.357 RESID 50 (L): N 119.786 119.786 123.098 -3.312 RESID 50 (L): HA 4.399 4.399 4.266 0.133 RESID 50 (L): CA 52.928 52.928 53.523 -0.595 RESID 50 (L): CB 40.954 40.954 41.875 -0.921 RESID 50 (L): H 7.215 7.215 7.556 -0.341 RESID 51 (P): HA 4.476 4.476 4.584 -0.108 RESID 51 (P): CA 62.272 62.272 62.047 0.225 RESID 51 (P): CB 31.454 31.454 32.429 -0.975 RESID 52 (E): N 126.400 126.400 118.084 8.316 RESID 52 (E): HA 4.100 4.100 4.225 -0.125 RESID 52 (E): CA 58.115 58.115 57.104 1.011 RESID 52 (E): CB 29.336 29.336 28.419 0.917 RESID 52 (E): H 8.935 8.935 8.735 0.200 RESID 53 (G): N 113.671 113.671 107.523 6.148 RESID 53 (G): CA 44.846 44.846 44.968 -0.122 RESID 53 (G): H 8.948 8.948 7.746 1.202 RESID 54 (T): N 118.129 118.129 118.556 -0.427 RESID 54 (T): HA 4.161 4.161 4.517 -0.356 RESID 54 (T): CA 63.707 63.707 62.118 1.589 RESID 54 (T): CB 68.784 68.784 69.644 -0.860 RESID 54 (T): H 7.696 7.696 7.534 0.162 RESID 55 (K): N 129.892 129.892 126.865 3.027 RESID 55 (K): HA 4.375 4.375 4.464 -0.089 RESID 55 (K): CA 55.835 55.835 55.057 0.778 RESID 55 (K): CB 33.448 33.448 33.325 0.123 RESID 55 (K): H 8.757 8.757 8.655 0.102 RESID 56 (M): N 125.391 125.391 125.172 0.219 RESID 56 (M): HA 5.258 5.258 4.667 0.591 RESID 56 (M): CA 54.436 54.436 54.663 -0.227 RESID 56 (M): CB 34.394 34.394 29.898 4.497 RESID 56 (M): H 8.512 8.512 8.960 -0.448 RESID 57 (T): N 124.711 124.711 119.146 5.565 RESID 57 (T): HA 4.390 4.390 4.086 0.304 RESID 57 (T): CA 61.942 61.942 64.399 -2.457 RESID 57 (T): CB 70.952 70.952 69.482 1.470 RESID 57 (T): H 8.830 8.830 7.628 1.202 RESID 58 (K): N 126.113 126.113 126.731 -0.618 RESID 58 (K): HA 5.282 5.282 5.058 0.224 RESID 58 (K): CA 54.501 54.501 55.717 -1.216 RESID 58 (K): CB 35.417 35.417 34.225 1.192 RESID 58 (K): H 8.739 8.739 8.863 -0.124 RESID 59 (Y): N 127.472 127.472 125.006 2.466 RESID 59 (Y): HA 5.626 5.626 4.815 0.811 RESID 59 (Y): CA 51.825 51.825 55.898 -4.073 RESID 59 (Y): CB 40.685 40.685 40.266 0.419 RESID 59 (Y): H 9.524 9.524 9.090 0.434 RESID 60 (H): N 123.656 123.656 118.693 4.963 RESID 60 (H): HA 4.384 4.384 4.606 -0.222 RESID 60 (H): CA 55.467 55.467 53.456 2.010 RESID 60 (H): CB 30.819 30.819 30.812 0.007 RESID 60 (H): H 9.284 9.284 7.900 1.384 RESID 61 (V): N 112.397 112.397 113.955 -1.558 RESID 61 (V): HA 4.737 4.737 4.689 0.048 RESID 61 (V): CA 58.079 58.079 59.711 -1.632 RESID 61 (V): CB 33.885 33.885 35.973 -2.088 RESID 61 (V): H 6.262 6.262 7.720 -1.458 RESID 62 (E): HA 4.041 4.041 4.406 -0.365 RESID 62 (E): CA 56.328 56.328 56.642 -0.314 RESID 62 (E): CB 29.752 29.752 29.407 0.345 RESID 63 (F): N 111.215 111.215 122.125 -10.910 RESID 63 (F): HA 4.571 4.571 4.325 0.246 RESID 63 (F): CA 57.709 57.709 59.992 -2.283 RESID 63 (F): CB 37.605 37.605 39.150 -1.545 RESID 63 (F): H 6.419 6.419 8.044 -1.625 RESID 64 (L): N 119.701 119.701 119.835 -0.134 RESID 64 (L): HA 4.695 4.695 4.317 0.378 RESID 64 (L): CA 53.812 53.812 54.325 -0.513 RESID 64 (L): CB 44.338 44.338 44.777 -0.439 RESID 64 (L): H 6.396 6.396 7.520 -1.124 RESID 65 (G): N 108.957 108.957 110.037 -1.080 RESID 65 (G): CA 43.178 43.178 43.479 -0.301 RESID 65 (G): H 8.084 8.084 7.909 0.175 RESID 66 (P): HA 4.411 4.411 4.218 0.193 RESID 66 (P): CA 64.995 64.995 64.642 0.353 RESID 66 (P): CB 31.791 31.791 32.063 -0.272 RESID 67 (L): N 114.479 114.479 118.532 -4.053 RESID 67 (L): HA 5.467 5.467 4.460 1.007 RESID 67 (L): CA 52.893 52.893 54.007 -1.114 RESID 67 (L): CB 40.438 40.438 41.503 -1.065 RESID 67 (L): H 7.484 7.484 8.168 -0.684 RESID 68 (G): N 108.957 108.957 108.864 0.093 RESID 68 (G): CA 49.507 49.507 47.062 2.445 RESID 68 (G): H 7.659 7.659 8.108 -0.449 RESID 69 (K): N 124.459 124.459 121.419 3.040 RESID 69 (K): HA 4.046 4.046 4.006 0.040 RESID 69 (K): CA 61.036 61.036 58.843 2.193 RESID 69 (K): CB 31.592 31.592 32.029 -0.437 RESID 69 (K): H 9.149 9.149 8.161 0.988 RESID 70 (D): N 122.631 122.631 119.894 2.737 RESID 70 (D): HA 4.715 4.715 4.658 0.057 RESID 70 (D): CA 57.895 57.895 57.602 0.293 RESID 70 (D): CB 42.157 42.157 41.084 1.073 RESID 70 (D): H 8.519 8.519 8.066 0.453 RESID 71 (L): N 119.276 119.276 119.533 -0.257 RESID 71 (L): HA 4.237 4.237 3.859 0.378 RESID 71 (L): CA 57.277 57.277 58.269 -0.992 RESID 71 (L): CB 43.077 43.077 41.493 1.584 RESID 71 (L): H 9.421 9.421 7.732 1.689 RESID 72 (T): N 119.204 119.204 113.728 5.476 RESID 72 (T): HA 4.033 4.033 3.244 0.789 RESID 72 (T): CA 67.403 67.403 65.932 1.471 RESID 72 (T): CB 68.170 68.170 68.052 0.118 RESID 72 (T): H 7.762 7.762 7.989 -0.227 RESID 73 (Q): N 125.845 125.845 121.631 4.214 RESID 73 (Q): HA 3.663 3.663 3.875 -0.212 RESID 73 (Q): CA 59.403 59.403 58.505 0.898 RESID 73 (Q): CB 25.559 25.559 28.189 -2.630 RESID 73 (Q): H 7.822 7.822 7.484 0.338 RESID 74 (A): N 123.013 123.013 122.347 0.666 RESID 74 (A): HA 4.133 4.133 4.482 -0.349 RESID 74 (A): CA 54.904 54.904 55.294 -0.390 RESID 74 (A): CB 19.150 19.150 18.324 0.826 RESID 74 (A): H 8.966 8.966 8.685 0.281 RESID 75 (W): N 120.717 120.717 119.800 0.917 RESID 75 (W): HA 4.899 4.899 4.474 0.425 RESID 75 (W): CA 59.072 59.072 60.154 -1.082 RESID 75 (W): CB 29.591 29.591 30.088 -0.497 RESID 75 (W): H 8.932 8.932 8.527 0.405 RESID 76 (A): N 119.394 119.394 121.110 -1.716 RESID 76 (A): HA 3.975 3.975 4.013 -0.038 RESID 76 (A): CA 54.878 54.878 55.409 -0.531 RESID 76 (A): CB 20.165 20.165 18.097 2.068 RESID 76 (A): H 7.650 7.650 8.066 -0.416 RESID 77 (V): N 119.658 119.658 119.125 0.533 RESID 77 (V): HA 3.224 3.224 3.748 -0.524 RESID 77 (V): CA 66.908 66.908 66.483 0.425 RESID 77 (V): CB 30.117 30.117 31.228 -1.111 RESID 77 (V): H 8.074 8.074 7.821 0.253 RESID 78 (A): N 121.951 121.951 122.641 -0.690 RESID 78 (A): HA 4.024 4.024 4.144 -0.120 RESID 78 (A): CA 54.841 54.841 55.173 -0.332 RESID 78 (A): CB 17.499 17.499 18.048 -0.549 RESID 78 (A): H 8.421 8.421 7.571 0.850 RESID 79 (I): N 118.384 118.384 118.256 0.128 RESID 79 (I): HA 3.616 3.616 3.653 -0.037 RESID 79 (I): CA 63.984 63.984 64.347 -0.363 RESID 79 (I): CB 38.196 38.196 37.892 0.304 RESID 79 (I): H 8.122 8.122 8.004 0.118 RESID 80 (A): N 124.708 124.708 121.434 3.274 RESID 80 (A): HA 3.978 3.978 4.147 -0.169 RESID 80 (A): CA 54.915 54.915 54.673 0.242 RESID 80 (A): CB 18.105 18.105 19.024 -0.919 RESID 80 (A): H 8.694 8.694 7.966 0.728 RESID 81 (L): N 114.303 114.303 115.104 -0.801 RESID 81 (L): HA 4.380 4.380 4.438 -0.058 RESID 81 (L): CA 54.582 54.582 54.571 0.012 RESID 81 (L): CB 43.212 43.212 42.710 0.502 RESID 81 (L): H 8.469 8.469 7.611 0.858 RESID 82 (G): N 112.196 112.196 107.973 4.223 RESID 82 (G): CA 46.958 46.958 45.592 1.366 RESID 82 (G): H 7.955 7.955 7.819 0.136 RESID 83 (V): N 109.426 109.426 110.725 -1.299 RESID 83 (V): HA 4.921 4.921 4.576 0.345 RESID 83 (V): CA 59.182 59.182 60.374 -1.192 RESID 83 (V): CB 31.441 31.441 32.303 -0.862 RESID 83 (V): H 8.267 8.267 7.879 0.388 RESID 84 (E): N 127.081 127.081 123.710 3.371 RESID 84 (E): HA 3.584 3.584 3.732 -0.148 RESID 84 (E): CA 61.356 61.356 60.857 0.499 RESID 84 (E): CB 28.970 28.970 28.575 0.395 RESID 84 (E): H 10.566 10.566 8.691 1.875 RESID 85 (D): N 117.467 117.467 115.341 2.126 RESID 85 (D): HA 4.587 4.587 4.422 0.165 RESID 85 (D): CA 56.279 56.279 56.346 -0.067 RESID 85 (D): CB 39.732 39.732 39.780 -0.048 RESID 85 (D): H 8.946 8.946 8.955 -0.009 RESID 86 (K): N 119.121 119.121 118.145 0.976 RESID 86 (K): HA 4.419 4.419 4.333 0.086 RESID 86 (K): CA 57.179 57.179 57.085 0.094 RESID 86 (K): CB 33.426 33.426 33.652 -0.226 RESID 86 (K): H 7.745 7.745 7.816 -0.071 RESID 87 (I): N 108.193 108.193 112.782 -4.589 RESID 87 (I): HA 4.238 4.238 4.465 -0.227 RESID 87 (I): CA 59.320 59.320 60.436 -1.116 RESID 87 (I): CB 40.000 40.000 38.075 1.925 RESID 87 (I): H 7.343 7.343 7.746 -0.403 RESID 88 (T): N 119.455 119.455 116.235 3.220 RESID 88 (T): HA 4.053 4.053 4.660 -0.607 RESID 88 (T): CA 69.780 69.780 64.493 5.287 RESID 88 (T): CB 68.491 68.491 70.273 -1.782 RESID 88 (T): H 7.746 7.746 8.043 -0.297 RESID 89 (A): N 123.122 123.122 124.910 -1.788 RESID 89 (A): HA 4.600 4.600 4.631 -0.031 RESID 89 (A): CA 57.291 57.291 56.092 1.199 RESID 89 (A): CB 15.197 15.197 16.745 -1.548 RESID 89 (A): H 9.125 9.125 8.709 0.416 RESID 90 (P): HA 4.416 4.416 4.296 0.120 RESID 90 (P): CA 65.221 65.221 65.710 -0.489 RESID 90 (P): CB 31.411 31.411 31.149 0.262 RESID 91 (M): N 119.468 119.468 118.255 1.213 RESID 91 (M): HA 4.370 4.370 4.245 0.125 RESID 91 (M): CA 56.901 56.901 58.665 -1.764 RESID 91 (M): CB 30.059 30.059 32.254 -2.195 RESID 91 (M): H 8.176 8.176 7.857 0.319 RESID 92 (F): N 120.720 120.720 118.339 2.381 RESID 92 (F): HA 4.518 4.518 4.368 0.150 RESID 92 (F): CA 63.883 63.883 60.316 3.567 RESID 92 (F): CB 39.324 39.324 38.409 0.915 RESID 92 (F): H 8.650 8.650 8.608 0.042 RESID 93 (E): N 117.705 117.705 120.981 -3.276 RESID 93 (E): HA 4.066 4.066 4.072 -0.006 RESID 93 (E): CA 59.403 59.403 60.014 -0.611 RESID 93 (E): CB 29.642 29.642 29.674 -0.032 RESID 93 (E): H 8.240 8.240 8.658 -0.418 RESID 94 (A): N 123.067 123.067 120.631 2.436 RESID 94 (A): HA 4.451 4.451 4.601 -0.150 RESID 94 (A): CA 53.995 53.995 54.130 -0.136 RESID 94 (A): CB 19.003 19.003 19.151 -0.148 RESID 94 (A): H 8.431 8.431 8.035 0.396 RESID 95 (V): N 115.582 115.582 117.052 -1.470 RESID 95 (V): HA 3.722 3.722 3.696 0.026 RESID 95 (V): CA 65.804 65.804 65.038 0.766 RESID 95 (V): CB 31.739 31.739 32.296 -0.557 RESID 95 (V): H 8.467 8.467 7.603 0.864 RESID 96 (Q): N 113.295 113.295 118.059 -4.764 RESID 96 (Q): HA 4.551 4.551 4.246 0.305 RESID 96 (Q): CA 58.226 58.226 57.385 0.841 RESID 96 (Q): CB 30.679 30.679 29.904 0.775 RESID 96 (Q): H 8.184 8.184 8.281 -0.097 RESID 97 (K): N 118.621 118.621 119.984 -1.363 RESID 97 (K): HA 4.687 4.687 4.159 0.528 RESID 97 (K): CA 57.159 57.159 58.782 -1.623 RESID 97 (K): CB 32.542 32.542 33.078 -0.536 RESID 97 (K): H 8.231 8.231 7.765 0.466 RESID 98 (T): N 110.486 110.486 107.030 3.456 RESID 98 (T): HA 4.285 4.285 4.401 -0.116 RESID 98 (T): CA 62.420 62.420 61.792 0.628 RESID 98 (T): CB 68.343 68.343 70.786 -2.443 RESID 98 (T): H 8.612 8.612 8.064 0.548 RESID 99 (Q): N 115.751 115.751 116.803 -1.052 RESID 99 (Q): HA 4.185 4.185 4.139 0.046 RESID 99 (Q): CA 56.986 56.986 57.207 -0.221 RESID 99 (Q): CB 25.623 25.623 26.336 -0.713 RESID 99 (Q): H 6.979 6.979 8.016 -1.037 RESID 100 (T): N 108.660 108.660 112.366 -3.706 RESID 100 (T): HA 4.350 4.350 4.159 0.191 RESID 100 (T): CA 61.035 61.035 64.314 -3.280 RESID 100 (T): CB 68.306 68.306 69.200 -0.894 RESID 100 (T): H 8.362 8.362 7.742 0.620 RESID 101 (V): N 121.417 121.417 122.707 -1.290 RESID 101 (V): HA 4.193 4.193 3.824 0.369 RESID 101 (V): CA 61.967 61.967 64.522 -2.554 RESID 101 (V): CB 31.349 31.349 31.107 0.242 RESID 101 (V): H 7.376 7.376 7.797 -0.421 RESID 102 (Q): N 127.472 127.472 124.173 3.299 RESID 102 (Q): HA 4.564 4.564 4.499 0.065 RESID 102 (Q): CA 55.116 55.116 55.554 -0.438 RESID 102 (Q): CB 30.768 30.768 31.669 -0.901 RESID 102 (Q): H 9.583 9.583 8.539 1.044 RESID 103 (S): N 116.698 116.698 113.670 3.028 RESID 103 (S): HA 4.883 4.883 4.727 0.156 RESID 103 (S): CA 56.423 56.423 56.834 -0.411 RESID 103 (S): CB 66.834 66.834 66.399 0.435 RESID 103 (S): H 8.539 8.539 7.866 0.673 RESID 104 (V): N 120.375 120.375 122.805 -2.430 RESID 104 (V): HA 3.740 3.740 3.658 0.082 RESID 104 (V): CA 65.756 65.756 65.739 0.017 RESID 104 (V): CB 30.929 30.929 31.468 -0.539 RESID 104 (V): H 8.929 8.929 8.794 0.135 RESID 105 (A): N 125.255 125.255 120.949 4.306 RESID 105 (A): HA 4.000 4.000 4.035 -0.035 RESID 105 (A): CA 54.906 54.906 54.895 0.011 RESID 105 (A): CB 18.053 18.053 17.816 0.237 RESID 105 (A): H 8.099 8.099 8.179 -0.080 RESID 106 (D): N 118.317 118.317 117.809 0.508 RESID 106 (D): HA 4.375 4.375 4.644 -0.269 RESID 106 (D): CA 56.664 56.664 56.308 0.356 RESID 106 (D): CB 42.767 42.767 41.509 1.258 RESID 106 (D): H 7.603 7.603 8.073 -0.470 RESID 107 (I): N 120.210 120.210 119.118 1.092 RESID 107 (I): HA 3.331 3.331 3.919 -0.588 RESID 107 (I): CA 65.609 65.609 63.989 1.620 RESID 107 (I): CB 37.890 37.890 38.047 -0.157 RESID 107 (I): H 7.342 7.342 7.025 0.317 RESID 108 (R): N 119.234 119.234 119.346 -0.112 RESID 108 (R): HA 2.797 2.797 3.455 -0.658 RESID 108 (R): CA 58.656 58.656 58.881 -0.225 RESID 108 (R): CB 29.842 29.842 29.001 0.841 RESID 108 (R): H 6.677 6.677 8.267 -1.590 RESID 109 (K): N 117.662 117.662 120.528 -2.866 RESID 109 (K): HA 3.846 3.846 4.003 -0.157 RESID 109 (K): CA 59.219 59.219 59.659 -0.440 RESID 109 (K): CB 31.974 31.974 32.124 -0.150 RESID 109 (K): H 7.164 7.164 7.564 -0.400 RESID 110 (V): N 118.257 118.257 118.756 -0.499 RESID 110 (V): HA 3.641 3.641 3.729 -0.088 RESID 110 (V): CA 66.062 66.062 66.043 0.019 RESID 110 (V): CB 31.224 31.224 30.968 0.256 RESID 110 (V): H 7.269 7.269 7.628 -0.359 RESID 111 (F): N 118.699 118.699 118.246 0.453 RESID 111 (F): HA 3.910 3.910 4.100 -0.190 RESID 111 (F): CA 61.480 61.480 62.416 -0.936 RESID 111 (F): CB 38.423 38.423 38.014 0.409 RESID 111 (F): H 7.411 7.411 7.636 -0.225 RESID 112 (V): N 121.527 121.527 119.688 1.839 RESID 112 (V): HA 4.611 4.611 4.081 0.530 RESID 112 (V): CA 64.719 64.719 65.307 -0.588 RESID 112 (V): CB 31.371 31.371 30.743 0.628 RESID 112 (V): H 8.424 8.424 7.744 0.680 RESID 113 (D): N 124.032 124.032 121.958 2.074 RESID 113 (D): HA 4.447 4.447 4.454 -0.007 RESID 113 (D): CA 56.678 56.678 56.840 -0.162 RESID 113 (D): CB 39.280 39.280 40.319 -1.039 RESID 113 (D): H 9.048 9.048 8.707 0.341 RESID 114 (A): N 121.399 121.399 119.290 2.109 RESID 114 (A): HA 4.467 4.467 4.385 0.082 RESID 114 (A): CA 51.878 51.878 52.164 -0.286 RESID 114 (A): CB 18.613 18.613 19.302 -0.689 RESID 114 (A): H 7.505 7.505 7.674 -0.169 RESID 115 (G): N 105.755 105.755 105.655 0.100 RESID 115 (G): CA 45.103 45.103 44.596 0.507 RESID 115 (G): H 7.895 7.895 7.807 0.088 RESID 116 (V): N 124.542 124.542 122.543 1.999 RESID 116 (V): HA 4.020 4.020 4.038 -0.018 RESID 116 (V): CA 61.601 61.601 62.628 -1.027 RESID 116 (V): CB 31.739 31.739 32.263 -0.524 RESID 116 (V): H 8.095 8.095 7.965 0.130 RESID 117 (K): N 128.363 128.363 129.674 -1.311 RESID 117 (K): HA 4.183 4.183 4.188 -0.005 RESID 117 (K): CA 57.085 57.085 57.552 -0.467 RESID 117 (K): CB 31.812 31.812 32.975 -1.163 RESID 117 (K): H 9.102 9.102 9.000 0.102 RESID 118 (G): N 116.049 116.049 113.371 2.678 RESID 118 (G): CA 47.668 47.668 47.288 0.380 RESID 118 (G): H 9.300 9.300 9.070 0.230 RESID 119 (E): N 118.512 118.512 118.968 -0.456 RESID 119 (E): HA 4.226 4.226 4.333 -0.107 RESID 119 (E): CA 59.523 59.523 58.320 1.203 RESID 119 (E): CB 28.813 28.813 29.360 -0.547 RESID 119 (E): H 9.501 9.501 8.642 0.859 RESID 120 (D): N 121.262 121.262 121.448 -0.186 RESID 120 (D): HA 4.579 4.579 4.459 0.120 RESID 120 (D): CA 56.559 56.559 57.074 -0.515 RESID 120 (D): CB 39.632 39.632 40.912 -1.280 RESID 120 (D): H 7.088 7.088 7.695 -0.607 RESID 121 (Y): N 123.619 123.619 121.460 2.159 RESID 121 (Y): HA 3.722 3.722 4.094 -0.372 RESID 121 (Y): CA 62.151 62.151 61.755 0.396 RESID 121 (Y): CB 38.002 38.002 38.530 -0.528 RESID 121 (Y): H 7.986 7.986 8.187 -0.201 RESID 122 (D): N 119.702 119.702 117.943 1.759 RESID 122 (D): HA 4.254 4.254 4.080 0.174 RESID 122 (D): CA 57.122 57.122 56.825 0.298 RESID 122 (D): CB 39.611 39.611 40.465 -0.854 RESID 122 (D): H 8.812 8.812 7.904 0.908 RESID 123 (A): N 121.138 121.138 122.140 -1.002 RESID 123 (A): HA 4.226 4.226 4.236 -0.010 RESID 123 (A): CA 54.230 54.230 54.617 -0.388 RESID 123 (A): CB 18.126 18.126 18.641 -0.515 RESID 123 (A): H 7.696 7.696 7.574 0.122 RESID 124 (A): N 120.299 120.299 122.407 -2.108 RESID 124 (A): HA 4.106 4.106 4.057 0.049 RESID 124 (A): CA 54.326 54.326 54.840 -0.514 RESID 124 (A): CB 18.565 18.565 18.194 0.371 RESID 124 (A): H 7.935 7.935 8.271 -0.336 RESID 125 (W): N 121.357 121.357 118.299 3.058 RESID 125 (W): HA 3.476 3.476 4.189 -0.713 RESID 125 (W): CA 61.463 61.463 60.632 0.831 RESID 125 (W): CB 28.377 28.377 28.944 -0.567 RESID 125 (W): H 8.948 8.948 8.543 0.405 RESID 126 (N): N 110.817 110.817 113.421 -2.604 RESID 126 (N): HA 4.843 4.843 4.781 0.062 RESID 126 (N): CA 52.522 52.522 53.322 -0.800 RESID 126 (N): CB 40.070 40.070 39.739 0.331 RESID 126 (N): H 7.024 7.024 7.779 -0.755 RESID 127 (S): N 116.650 116.650 116.053 0.597 RESID 127 (S): HA 4.472 4.472 4.596 -0.124 RESID 127 (S): CA 58.535 58.535 57.282 1.253 RESID 127 (S): CB 65.513 65.513 64.974 0.539 RESID 127 (S): H 7.831 7.831 7.686 0.145 RESID 128 (F): HA 4.278 4.278 4.326 -0.048 RESID 128 (F): CA 61.055 61.055 60.958 0.097 RESID 128 (F): CB 38.368 38.368 39.230 -0.862 RESID 129 (V): N 120.058 120.058 118.643 1.415 RESID 129 (V): HA 3.714 3.714 3.713 0.001 RESID 129 (V): CA 65.672 65.672 67.220 -1.548 RESID 129 (V): CB 31.778 31.778 31.081 0.698 RESID 129 (V): H 8.340 8.340 7.855 0.485 RESID 130 (V): N 122.552 122.552 119.020 3.532 RESID 130 (V): HA 3.511 3.511 3.604 -0.093 RESID 130 (V): CA 66.834 66.834 66.832 0.002 RESID 130 (V): CB 31.224 31.224 31.216 0.008 RESID 130 (V): H 7.163 7.163 7.601 -0.438 RESID 131 (K): N 122.079 122.079 119.990 2.089 RESID 131 (K): HA 3.756 3.756 3.741 0.015 RESID 131 (K): CA 59.734 59.734 59.372 0.362 RESID 131 (K): CB 31.518 31.518 31.241 0.277 RESID 131 (K): H 7.852 7.852 7.366 0.486 RESID 132 (S): N 115.836 115.836 114.867 0.969 RESID 132 (S): HA 4.155 4.155 4.196 -0.041 RESID 132 (S): CA 61.022 61.022 61.467 -0.445 RESID 132 (S): CB 62.309 62.309 63.177 -0.868 RESID 132 (S): H 8.258 8.258 8.107 0.151 RESID 133 (L): N 124.754 124.754 122.676 2.078 RESID 133 (L): HA 4.197 4.197 3.950 0.247 RESID 133 (L): CA 57.564 57.564 57.946 -0.382 RESID 133 (L): CB 44.161 44.161 42.110 2.051 RESID 133 (L): H 8.140 8.140 8.124 0.016 RESID 134 (V): N 123.461 123.461 119.483 3.978 RESID 134 (V): HA 3.281 3.281 3.850 -0.569 RESID 134 (V): CA 68.857 68.857 66.485 2.372 RESID 134 (V): CB 30.856 30.856 31.574 -0.718 RESID 134 (V): H 8.718 8.718 8.644 0.074 RESID 135 (A): N 121.739 121.739 120.630 1.109 RESID 135 (A): HA 4.164 4.164 3.931 0.233 RESID 135 (A): CA 54.929 54.929 55.092 -0.163 RESID 135 (A): CB 17.426 17.426 18.097 -0.671 RESID 135 (A): H 7.513 7.513 7.768 -0.255 RESID 136 (Q): N 119.033 119.033 117.654 1.379 RESID 136 (Q): HA 4.076 4.076 3.933 0.143 RESID 136 (Q): CA 59.109 59.109 59.575 -0.466 RESID 136 (Q): CB 29.085 29.085 28.618 0.467 RESID 136 (Q): H 8.473 8.473 7.945 0.528 RESID 137 (Q): N 119.734 119.734 117.105 2.629 RESID 137 (Q): HA 3.512 3.512 4.291 -0.779 RESID 137 (Q): CA 59.882 59.882 58.304 1.578 RESID 137 (Q): CB 30.843 30.843 27.507 3.336 RESID 137 (Q): H 7.995 7.995 7.913 0.082 RESID 138 (E): N 121.309 121.309 120.525 0.784 RESID 138 (E): HA 3.935 3.935 4.034 -0.099 RESID 138 (E): CA 58.977 58.977 59.727 -0.750 RESID 138 (E): CB 28.965 28.965 29.319 -0.354 RESID 138 (E): H 8.291 8.291 8.392 -0.101 RESID 139 (K): N 122.121 122.121 120.329 1.792 RESID 139 (K): HA 4.117 4.117 4.051 0.066 RESID 139 (K): CA 58.924 58.924 59.246 -0.322 RESID 139 (K): CB 32.592 32.592 32.502 0.090 RESID 139 (K): H 8.603 8.603 7.759 0.844 RESID 140 (A): N 120.286 120.286 118.577 1.709 RESID 140 (A): HA 4.410 4.410 4.305 0.105 RESID 140 (A): CA 55.063 55.063 54.272 0.791 RESID 140 (A): CB 18.446 18.446 19.143 -0.698 RESID 140 (A): H 8.140 8.140 7.767 0.373 RESID 141 (A): N 116.994 116.994 117.311 -0.317 RESID 141 (A): HA 3.648 3.648 4.741 -1.093 RESID 141 (A): CA 54.515 54.515 51.713 2.802 RESID 141 (A): CB 18.001 18.001 20.258 -2.257 RESID 141 (A): H 7.251 7.251 7.568 -0.317 RESID 142 (A): N 121.272 121.272 120.454 0.818 RESID 142 (A): HA 4.184 4.184 4.507 -0.323 RESID 142 (A): CA 54.657 54.657 52.401 2.256 RESID 142 (A): CB 18.217 18.217 20.232 -2.014 RESID 142 (A): H 7.940 7.940 7.758 0.182 RESID 143 (D): N 121.599 121.599 120.471 1.128 RESID 143 (D): HA 4.336 4.336 4.582 -0.246 RESID 143 (D): CA 56.975 56.975 53.615 3.360 RESID 143 (D): CB 40.035 40.035 40.854 -0.819 RESID 143 (D): H 9.272 9.272 8.067 1.205 RESID 144 (L): HA 4.111 4.111 3.834 0.277 RESID 144 (L): CA 54.547 54.547 57.000 -2.453 RESID 144 (L): CB 41.055 41.055 40.014 1.041 RESID 145 (Q): N 116.940 116.940 116.792 0.148 RESID 145 (Q): HA 3.752 3.752 4.161 -0.409 RESID 145 (Q): CA 55.823 55.823 57.064 -1.241 RESID 145 (Q): CB 26.132 26.132 28.993 -2.861 RESID 145 (Q): H 7.750 7.750 7.612 0.138 RESID 146 (L): N 119.399 119.399 120.199 -0.800 RESID 146 (L): HA 3.886 3.886 4.519 -0.633 RESID 146 (L): CA 56.313 56.313 54.157 2.156 RESID 146 (L): CB 43.142 43.142 42.830 0.312 RESID 146 (L): H 7.516 7.516 7.597 -0.081 RESID 147 (Q): N 123.118 123.118 124.448 -1.330 RESID 147 (Q): HA 4.147 4.147 4.321 -0.174 RESID 147 (Q): CA 54.867 54.867 55.219 -0.353 RESID 147 (Q): CB 30.525 30.525 30.339 0.186 RESID 147 (Q): H 8.895 8.895 8.625 0.270 RESID 148 (G): N 106.555 106.555 109.255 -2.700 RESID 148 (G): CA 45.104 45.104 45.245 -0.141 RESID 148 (G): H 7.275 7.275 7.573 -0.298 RESID 149 (V): N 110.030 110.030 121.935 -11.905 RESID 149 (V): HA 4.471 4.471 4.586 -0.115 RESID 149 (V): CA 57.637 57.637 58.351 -0.714 RESID 149 (V): CB 34.682 34.682 32.765 1.917 RESID 149 (V): H 8.267 8.267 8.038 0.229 RESID 150 (P): HA 4.810 4.810 4.825 -0.015 RESID 150 (P): CA 62.144 62.144 62.711 -0.567 RESID 150 (P): CB 34.926 34.926 32.431 2.495 RESID 151 (A): N 123.567 123.567 123.789 -0.222 RESID 151 (A): HA 4.885 4.885 4.667 0.218 RESID 151 (A): CA 51.625 51.625 51.938 -0.313 RESID 151 (A): CB 24.847 24.847 22.021 2.826 RESID 151 (A): H 8.249 8.249 9.015 -0.766 RESID 152 (M): N 121.866 121.866 125.479 -3.613 RESID 152 (M): HA 5.724 5.724 5.219 0.505 RESID 152 (M): CA 55.487 55.487 54.709 0.778 RESID 152 (M): CB 36.830 36.830 35.588 1.242 RESID 152 (M): H 8.610 8.610 8.746 -0.136 RESID 153 (Y): N 124.782 124.782 122.359 2.423 RESID 153 (Y): HA 5.754 5.754 5.463 0.291 RESID 153 (Y): CA 56.208 56.208 57.395 -1.187 RESID 153 (Y): CB 42.990 42.990 41.802 1.188 RESID 153 (Y): H 9.685 9.685 8.900 0.785 RESID 154 (V): N 121.914 121.914 121.598 0.316 RESID 154 (V): CB 34.660 34.660 33.328 1.332 RESID 154 (V): H 9.441 9.441 8.165 1.276 RESID 155 (N): HA 4.739 4.739 4.972 -0.233 RESID 155 (N): CA 54.473 54.473 52.521 1.952 RESID 155 (N): CB 37.154 37.154 39.446 -2.292 RESID 156 (G): N 106.059 106.059 108.118 -2.059 RESID 156 (G): CA 46.186 46.186 46.747 -0.561 RESID 156 (G): H 9.354 9.354 8.382 0.972 RESID 157 (K): N 114.357 114.357 115.941 -1.584 RESID 157 (K): HA 4.552 4.552 4.312 0.240 RESID 157 (K): CA 56.755 56.755 56.016 0.739 RESID 157 (K): CB 36.788 36.788 33.265 3.523 RESID 157 (K): H 7.877 7.877 7.942 -0.065 RESID 158 (Y): N 117.900 117.900 118.334 -0.434 RESID 158 (Y): HA 5.864 5.864 5.689 0.175 RESID 158 (Y): CA 54.856 54.856 55.493 -0.637 RESID 158 (Y): CB 42.879 42.879 39.965 2.914 RESID 158 (Y): H 7.876 7.876 7.598 0.278 RESID 159 (Q): N 125.094 125.094 123.156 1.938 RESID 159 (Q): HA 4.753 4.753 4.959 -0.206 RESID 159 (Q): CA 53.406 53.406 54.031 -0.625 RESID 159 (Q): CB 31.849 31.849 31.690 0.159 RESID 159 (Q): H 9.701 9.701 8.553 1.148 RESID 160 (L): N 131.941 131.941 126.056 5.885 RESID 160 (L): HA 4.011 4.011 4.289 -0.278 RESID 160 (L): CA 53.995 53.995 54.983 -0.988 RESID 160 (L): CB 40.075 40.075 41.576 -1.501 RESID 160 (L): H 8.551 8.551 8.090 0.461 RESID 161 (N): N 118.639 118.639 121.718 -3.079 RESID 161 (N): HA 5.496 5.496 5.192 0.304 RESID 161 (N): CA 49.769 49.769 50.001 -0.232 RESID 161 (N): CB 38.911 38.911 39.092 -0.181 RESID 161 (N): H 8.285 8.285 8.562 -0.277 RESID 162 (P): HA 4.789 4.789 4.820 -0.031 RESID 162 (P): CA 64.774 64.774 65.047 -0.273 RESID 162 (P): CB 32.178 32.178 32.663 -0.484 RESID 163 (Q): N 116.006 116.006 120.391 -4.385 RESID 163 (Q): HA 4.226 4.226 4.176 0.050 RESID 163 (Q): CA 57.966 57.966 58.031 -0.065 RESID 163 (Q): CB 27.976 27.976 28.277 -0.301 RESID 163 (Q): H 8.086 8.086 8.004 0.082 RESID 164 (G): N 107.393 107.393 107.620 -0.227 RESID 164 (G): CA 44.603 44.603 44.375 0.228 RESID 164 (G): H 8.030 8.030 7.820 0.210 RESID 165 (M): N 119.802 119.802 116.926 2.876 RESID 165 (M): HA 4.636 4.636 4.807 -0.171 RESID 165 (M): CA 54.567 54.567 54.318 0.249 RESID 165 (M): CB 34.464 34.464 36.911 -2.447 RESID 165 (M): H 7.451 7.451 7.432 0.019 RESID 166 (D): N 121.681 121.681 122.161 -0.480 RESID 166 (D): HA 4.633 4.633 4.773 -0.140 RESID 166 (D): CA 54.181 54.181 54.030 0.151 RESID 166 (D): CB 40.653 40.653 40.084 0.569 RESID 166 (D): H 8.694 8.694 8.924 -0.230 RESID 167 (T): N 112.609 112.609 112.878 -0.269 RESID 167 (T): HA 4.224 4.224 4.307 -0.083 RESID 167 (T): CA 60.340 60.340 62.812 -2.472 RESID 167 (T): CB 68.416 68.416 67.112 1.304 RESID 167 (T): H 7.860 7.860 8.035 -0.175 RESID 168 (S): N 118.936 118.936 116.652 2.284 RESID 168 (S): HA 4.158 4.158 4.712 -0.554 RESID 168 (S): CA 60.874 60.874 58.351 2.523 RESID 168 (S): CB 63.123 63.123 64.571 -1.448 RESID 168 (S): H 8.739 8.739 8.041 0.698 RESID 169 (N): N 117.875 117.875 118.659 -0.784 RESID 169 (N): HA 4.773 4.773 5.013 -0.240 RESID 169 (N): CA 52.348 52.348 53.106 -0.758 RESID 169 (N): CB 40.692 40.692 40.966 -0.274 RESID 169 (N): H 7.341 7.341 7.773 -0.432 RESID 170 (M): N 123.431 123.431 116.777 6.654 RESID 170 (M): HA 4.600 4.600 4.037 0.563 RESID 170 (M): CA 57.233 57.233 58.680 -1.447 RESID 170 (M): CB 32.751 32.751 30.316 2.435 RESID 170 (M): H 9.186 9.186 8.382 0.804 RESID 171 (D): N 120.825 120.825 120.185 0.640 RESID 171 (D): HA 4.493 4.493 4.465 0.028 RESID 171 (D): CA 57.506 57.506 57.520 -0.014 RESID 171 (D): CB 39.788 39.788 40.939 -1.151 RESID 171 (D): H 8.232 8.232 8.237 -0.005 RESID 172 (V): N 122.666 122.666 119.268 3.398 RESID 172 (V): HA 3.778 3.778 3.767 0.011 RESID 172 (V): CA 65.539 65.539 65.771 -0.232 RESID 172 (V): CB 31.855 31.855 31.701 0.154 RESID 172 (V): H 7.872 7.872 7.833 0.039 RESID 173 (F): N 121.872 121.872 120.642 1.230 RESID 173 (F): HA 4.380 4.380 4.246 0.134 RESID 173 (F): CA 61.464 61.464 61.323 0.141 RESID 173 (F): CB 39.274 39.274 38.733 0.541 RESID 173 (F): H 8.250 8.250 7.795 0.455 RESID 174 (V): N 117.535 117.535 118.954 -1.419 RESID 174 (V): HA 3.043 3.043 3.018 0.025 RESID 174 (V): CA 66.903 66.903 65.156 1.747 RESID 174 (V): CB 31.371 31.371 30.330 1.041 RESID 174 (V): H 8.138 8.138 7.389 0.749 RESID 175 (A): N 121.129 121.129 122.240 -1.111 RESID 175 (A): HA 4.126 4.126 3.939 0.187 RESID 175 (A): CA 54.768 54.768 54.850 -0.082 RESID 175 (A): CB 18.015 18.015 18.391 -0.376 RESID 175 (A): H 7.396 7.396 7.924 -0.528 RESID 176 (Q): N 120.043 120.043 117.300 2.743 RESID 176 (Q): HA 4.079 4.079 4.043 0.036 RESID 176 (Q): CA 58.962 58.962 58.429 0.533 RESID 176 (Q): CB 28.049 28.049 29.232 -1.183 RESID 176 (Q): H 8.721 8.721 7.569 1.152 RESID 177 (Y): N 127.981 127.981 122.516 5.465 RESID 177 (Y): HA 3.591 3.591 4.002 -0.411 RESID 177 (Y): CA 61.562 61.562 61.492 0.070 RESID 177 (Y): CB 37.978 37.978 38.000 -0.022 RESID 177 (Y): H 9.002 9.002 8.178 0.824 RESID 178 (A): N 119.796 119.796 119.637 0.159 RESID 178 (A): HA 4.030 4.030 3.919 0.111 RESID 178 (A): CA 55.405 55.405 55.391 0.014 RESID 178 (A): CB 17.969 17.969 17.924 0.045 RESID 178 (A): H 8.392 8.392 8.148 0.244 RESID 179 (D): N 117.823 117.823 117.347 0.476 RESID 179 (D): HA 4.419 4.419 4.355 0.064 RESID 179 (D): CA 57.296 57.296 57.166 0.130 RESID 179 (D): CB 41.803 41.803 40.410 1.393 RESID 179 (D): H 8.379 8.379 7.476 0.903 RESID 180 (T): N 117.846 117.846 116.215 1.631 RESID 180 (T): HA 4.179 4.179 4.043 0.136 RESID 180 (T): CA 67.378 67.378 65.435 1.943 RESID 180 (T): CB 67.733 67.733 68.460 -0.727 RESID 180 (T): H 8.255 8.255 7.907 0.348 RESID 181 (V): N 120.101 120.101 120.959 -0.858 RESID 181 (V): HA 3.181 3.181 3.496 -0.315 RESID 181 (V): CA 67.780 67.780 66.988 0.792 RESID 181 (V): CB 30.931 30.931 31.292 -0.361 RESID 181 (V): H 7.772 7.772 7.671 0.101 RESID 182 (K): N 119.144 119.144 118.742 0.402 RESID 182 (K): HA 3.630 3.630 3.975 -0.345 RESID 182 (K): CA 60.361 60.361 59.128 1.233 RESID 182 (K): CB 32.280 32.280 31.906 0.374 RESID 182 (K): H 7.758 7.758 7.606 0.152 RESID 183 (Q): N 116.269 116.269 118.288 -2.019 RESID 183 (Q): HA 3.985 3.985 4.178 -0.193 RESID 183 (Q): CA 59.283 59.283 58.322 0.961 RESID 183 (Q): CB 29.323 29.323 28.474 0.849 RESID 183 (Q): H 8.114 8.114 8.234 -0.120 RESID 184 (L): N 119.688 119.688 117.398 2.290 RESID 184 (L): HA 3.635 3.635 4.029 -0.394 RESID 184 (L): CA 57.041 57.041 55.494 1.547 RESID 184 (L): CB 42.060 42.060 42.127 -0.067 RESID 184 (L): H 8.000 8.000 7.333 0.667 RESID 185 (V): N 121.017 121.017 117.733 3.284 RESID 185 (V): HA 3.512 3.512 3.641 -0.129 RESID 185 (V): CA 65.742 65.742 65.911 -0.169 RESID 185 (V): CB 31.564 31.564 32.397 -0.833 RESID 185 (V): H 8.494 8.494 7.531 0.963 RESID 186 (E): N 117.535 117.535 117.080 0.455 RESID 186 (E): HA 4.120 4.120 4.177 -0.057 RESID 186 (E): CA 57.159 57.159 57.996 -0.837 RESID 186 (E): CB 29.789 29.789 29.057 0.732 RESID 186 (E): H 7.541 7.541 7.786 -0.245 RESID 187 (K): N 121.929 121.929 118.791 3.138 RESID 187 (K): HA 4.126 4.126 4.161 -0.035 RESID 187 (K): CA 57.748 57.748 56.776 0.972 RESID 187 (K): CB 32.718 32.718 31.770 0.948 RESID 187 (K): H 7.358 7.358 7.724 -0.366 N HA C CA CB H RESID 1 (A): 0.502 0.108 ----- -0.662 1.671 0.282 RESID 2 (Q): 2.741 -0.067 ----- 0.313 -0.115 0.267 RESID 3 (I): 1.570 -0.435 ----- 1.593 -1.001 0.157 RESID 4 (T): 0.323 -0.064 ----- 0.200 1.404 0.171 RESID 5 (D): 2.309 0.110 ----- 0.431 1.288 -0.251 RESID 6 (G): 3.957 ----- ----- -0.494 ----- 0.211 RESID 7 (K): 1.157 0.181 ----- -0.334 -1.415 0.429 RESID 8 (Q): -0.369 -0.296 ----- 1.158 -2.853 0.500 RESID 9 (Y): -1.730 -0.259 ----- -0.870 -0.065 0.259 RESID 10 (I): 0.488 0.154 ----- 0.619 1.039 0.228 RESID 11 (T): 6.881 -0.398 ----- 1.656 -1.482 0.877 RESID 12 (L): 2.649 -0.254 ----- 0.728 -1.227 0.020 RESID 13 (D): -0.519 -0.088 ----- 0.051 -0.452 0.047 RESID 14 (K): -0.505 0.109 ----- -1.565 -0.338 -0.501 RESID 15 (P): ----- 0.132 ----- -0.412 2.720 ----- RESID 16 (I): ----- 0.021 ----- -3.227 -0.484 ----- RESID 17 (A): 1.239 -0.305 ----- 1.048 -1.239 0.257 RESID 18 (G): ----- ----- ----- 0.296 ----- ----- RESID 20 (P): ----- 0.049 ----- 0.792 -0.804 ----- RESID 23 (L): ----- 0.462 ----- -1.947 -0.097 ----- RESID 24 (E): 8.665 0.124 ----- -0.543 -0.405 0.565 RESID 25 (F): 0.310 0.385 ----- -0.743 1.793 0.260 RESID 26 (F): 1.185 -0.182 ----- -1.506 2.221 -0.242 RESID 27 (S): -3.654 -0.741 ----- -0.396 -0.515 -1.456 RESID 28 (F): 13.455 0.600 ----- 3.828 -0.624 2.480 RESID 29 (Y): -0.632 -0.126 ----- 2.020 1.173 0.733 RESID 30 (C): 2.117 0.179 ----- -3.229 18.961 -0.395 RESID 31 (P): ----- 0.616 ----- 1.132 -0.033 ----- RESID 32 (H): ----- 0.464 ----- -2.229 1.397 ----- RESID 33 (C): 1.105 0.317 ----- 1.899 8.070 0.349 RESID 34 (Y): 0.590 -1.534 ----- -1.935 -0.923 0.050 RESID 35 (Q): 0.519 -0.285 ----- -0.634 -0.602 -0.661 RESID 36 (F): 5.152 -0.312 ----- 2.152 0.652 0.105 RESID 37 (E): 0.382 -0.067 ----- 1.761 -0.156 0.139 RESID 38 (E): -2.562 0.094 ----- -1.064 -1.788 0.397 RESID 39 (V): -2.898 0.254 ----- -1.308 -0.018 -0.553 RESID 40 (L): -0.814 -0.071 ----- -0.354 0.817 0.321 RESID 41 (H): -2.625 0.256 ----- -1.066 -1.091 -0.936 RESID 42 (V): -0.696 -0.387 ----- 1.495 0.163 0.439 RESID 43 (S): -1.792 0.080 ----- -0.772 -0.340 0.379 RESID 44 (D): 0.316 0.004 ----- -0.224 0.624 -0.279 RESID 45 (N): -0.241 -0.108 ----- 0.915 0.867 -0.003 RESID 46 (V): 1.391 -0.160 ----- 0.409 -0.019 0.050 RESID 47 (R): -0.969 -0.143 ----- 0.537 0.526 0.870 RESID 48 (Q): -2.034 -0.041 ----- -0.402 0.123 -0.113 RESID 49 (K): 0.899 -0.056 ----- -0.626 -0.053 -0.357 RESID 50 (L): -3.312 0.133 ----- -0.595 -0.921 -0.341 RESID 51 (P): ----- -0.108 ----- 0.225 -0.975 ----- RESID 52 (E): 8.316 -0.125 ----- 1.011 0.917 0.200 RESID 53 (G): 6.148 ----- ----- -0.122 ----- 1.202 RESID 54 (T): -0.427 -0.356 ----- 1.589 -0.860 0.162 RESID 55 (K): 3.027 -0.089 ----- 0.778 0.123 0.102 RESID 56 (M): 0.219 0.591 ----- -0.227 4.497 -0.448 RESID 57 (T): 5.565 0.304 ----- -2.457 1.470 1.202 RESID 58 (K): -0.618 0.224 ----- -1.216 1.192 -0.124 RESID 59 (Y): 2.466 0.811 ----- -4.073 0.419 0.434 RESID 60 (H): 4.963 -0.222 ----- 2.010 0.007 1.384 RESID 61 (V): -1.558 0.048 ----- -1.632 -2.088 -1.458 RESID 62 (E): ----- -0.365 ----- -0.314 0.345 ----- RESID 63 (F): -10.910 0.246 ----- -2.283 -1.545 -1.625 RESID 64 (L): -0.134 0.378 ----- -0.513 -0.439 -1.124 RESID 65 (G): -1.080 ----- ----- -0.301 ----- 0.175 RESID 66 (P): ----- 0.193 ----- 0.353 -0.272 ----- RESID 67 (L): -4.053 1.007 ----- -1.114 -1.065 -0.684 RESID 68 (G): 0.093 ----- ----- 2.445 ----- -0.449 RESID 69 (K): 3.040 0.040 ----- 2.193 -0.437 0.988 RESID 70 (D): 2.737 0.057 ----- 0.293 1.073 0.453 RESID 71 (L): -0.257 0.378 ----- -0.992 1.584 1.689 RESID 72 (T): 5.476 0.789 ----- 1.471 0.118 -0.227 RESID 73 (Q): 4.214 -0.212 ----- 0.898 -2.630 0.338 RESID 74 (A): 0.666 -0.349 ----- -0.390 0.826 0.281 RESID 75 (W): 0.917 0.425 ----- -1.082 -0.497 0.405 RESID 76 (A): -1.716 -0.038 ----- -0.531 2.068 -0.416 RESID 77 (V): 0.533 -0.524 ----- 0.425 -1.111 0.253 RESID 78 (A): -0.690 -0.120 ----- -0.332 -0.549 0.850 RESID 79 (I): 0.128 -0.037 ----- -0.363 0.304 0.118 RESID 80 (A): 3.274 -0.169 ----- 0.242 -0.919 0.728 RESID 81 (L): -0.801 -0.058 ----- 0.012 0.502 0.858 RESID 82 (G): 4.223 ----- ----- 1.366 ----- 0.136 RESID 83 (V): -1.299 0.345 ----- -1.192 -0.862 0.388 RESID 84 (E): 3.371 -0.148 ----- 0.499 0.395 1.875 RESID 85 (D): 2.126 0.165 ----- -0.067 -0.048 -0.009 RESID 86 (K): 0.976 0.086 ----- 0.094 -0.226 -0.071 RESID 87 (I): -4.589 -0.227 ----- -1.116 1.925 -0.403 RESID 88 (T): 3.220 -0.607 ----- 5.287 -1.782 -0.297 RESID 89 (A): -1.788 -0.031 ----- 1.199 -1.548 0.416 RESID 90 (P): ----- 0.120 ----- -0.489 0.262 ----- RESID 91 (M): 1.213 0.125 ----- -1.764 -2.195 0.319 RESID 92 (F): 2.381 0.150 ----- 3.567 0.915 0.042 RESID 93 (E): -3.276 -0.006 ----- -0.611 -0.032 -0.418 RESID 94 (A): 2.436 -0.150 ----- -0.136 -0.148 0.396 RESID 95 (V): -1.470 0.026 ----- 0.766 -0.557 0.864 RESID 96 (Q): -4.764 0.305 ----- 0.841 0.775 -0.097 RESID 97 (K): -1.363 0.528 ----- -1.623 -0.536 0.466 RESID 98 (T): 3.456 -0.116 ----- 0.628 -2.443 0.548 RESID 99 (Q): -1.052 0.046 ----- -0.221 -0.713 -1.037 RESID 100 (T): -3.706 0.191 ----- -3.280 -0.894 0.620 RESID 101 (V): -1.290 0.369 ----- -2.554 0.242 -0.421 RESID 102 (Q): 3.299 0.065 ----- -0.438 -0.901 1.044 RESID 103 (S): 3.028 0.156 ----- -0.411 0.435 0.673 RESID 104 (V): -2.430 0.082 ----- 0.017 -0.539 0.135 RESID 105 (A): 4.306 -0.035 ----- 0.011 0.237 -0.080 RESID 106 (D): 0.508 -0.269 ----- 0.356 1.258 -0.470 RESID 107 (I): 1.092 -0.588 ----- 1.620 -0.157 0.317 RESID 108 (R): -0.112 -0.658 ----- -0.225 0.841 -1.590 RESID 109 (K): -2.866 -0.157 ----- -0.440 -0.150 -0.400 RESID 110 (V): -0.499 -0.088 ----- 0.019 0.256 -0.359 RESID 111 (F): 0.453 -0.190 ----- -0.936 0.409 -0.225 RESID 112 (V): 1.839 0.530 ----- -0.588 0.628 0.680 RESID 113 (D): 2.074 -0.007 ----- -0.162 -1.039 0.341 RESID 114 (A): 2.109 0.082 ----- -0.286 -0.689 -0.169 RESID 115 (G): 0.100 ----- ----- 0.507 ----- 0.088 RESID 116 (V): 1.999 -0.018 ----- -1.027 -0.524 0.130 RESID 117 (K): -1.311 -0.005 ----- -0.467 -1.163 0.102 RESID 118 (G): 2.678 ----- ----- 0.380 ----- 0.230 RESID 119 (E): -0.456 -0.107 ----- 1.203 -0.547 0.859 RESID 120 (D): -0.186 0.120 ----- -0.515 -1.280 -0.607 RESID 121 (Y): 2.159 -0.372 ----- 0.396 -0.528 -0.201 RESID 122 (D): 1.759 0.174 ----- 0.298 -0.854 0.908 RESID 123 (A): -1.002 -0.010 ----- -0.388 -0.515 0.122 RESID 124 (A): -2.108 0.049 ----- -0.514 0.371 -0.336 RESID 125 (W): 3.058 -0.713 ----- 0.831 -0.567 0.405 RESID 126 (N): -2.604 0.062 ----- -0.800 0.331 -0.755 RESID 127 (S): 0.597 -0.124 ----- 1.253 0.539 0.145 RESID 128 (F): ----- -0.048 ----- 0.097 -0.862 ----- RESID 129 (V): 1.415 0.001 ----- -1.548 0.698 0.485 RESID 130 (V): 3.532 -0.093 ----- 0.002 0.008 -0.438 RESID 131 (K): 2.089 0.015 ----- 0.362 0.277 0.486 RESID 132 (S): 0.969 -0.041 ----- -0.445 -0.868 0.151 RESID 133 (L): 2.078 0.247 ----- -0.382 2.051 0.016 RESID 134 (V): 3.978 -0.569 ----- 2.372 -0.718 0.074 RESID 135 (A): 1.109 0.233 ----- -0.163 -0.671 -0.255 RESID 136 (Q): 1.379 0.143 ----- -0.466 0.467 0.528 RESID 137 (Q): 2.629 -0.779 ----- 1.578 3.336 0.082 RESID 138 (E): 0.784 -0.099 ----- -0.750 -0.354 -0.101 RESID 139 (K): 1.792 0.066 ----- -0.322 0.090 0.844 RESID 140 (A): 1.709 0.105 ----- 0.791 -0.698 0.373 RESID 141 (A): -0.317 -1.093 ----- 2.802 -2.257 -0.317 RESID 142 (A): 0.818 -0.323 ----- 2.256 -2.014 0.182 RESID 143 (D): 1.128 -0.246 ----- 3.360 -0.819 1.205 RESID 144 (L): ----- 0.277 ----- -2.453 1.041 ----- RESID 145 (Q): 0.148 -0.409 ----- -1.241 -2.861 0.138 RESID 146 (L): -0.800 -0.633 ----- 2.156 0.312 -0.081 RESID 147 (Q): -1.330 -0.174 ----- -0.353 0.186 0.270 RESID 148 (G): -2.700 ----- ----- -0.141 ----- -0.298 RESID 149 (V): -11.905 -0.115 ----- -0.714 1.917 0.229 RESID 150 (P): ----- -0.015 ----- -0.567 2.495 ----- RESID 151 (A): -0.222 0.218 ----- -0.313 2.826 -0.766 RESID 152 (M): -3.613 0.505 ----- 0.778 1.242 -0.136 RESID 153 (Y): 2.423 0.291 ----- -1.187 1.188 0.785 RESID 154 (V): 0.316 ----- ----- ----- 1.332 1.276 RESID 155 (N): ----- -0.233 ----- 1.952 -2.292 ----- RESID 156 (G): -2.059 ----- ----- -0.561 ----- 0.972 RESID 157 (K): -1.584 0.240 ----- 0.739 3.523 -0.065 RESID 158 (Y): -0.434 0.175 ----- -0.637 2.914 0.278 RESID 159 (Q): 1.938 -0.206 ----- -0.625 0.159 1.148 RESID 160 (L): 5.885 -0.278 ----- -0.988 -1.501 0.461 RESID 161 (N): -3.079 0.304 ----- -0.232 -0.181 -0.277 RESID 162 (P): ----- -0.031 ----- -0.273 -0.484 ----- RESID 163 (Q): -4.385 0.050 ----- -0.065 -0.301 0.082 RESID 164 (G): -0.227 ----- ----- 0.228 ----- 0.210 RESID 165 (M): 2.876 -0.171 ----- 0.249 -2.447 0.019 RESID 166 (D): -0.480 -0.140 ----- 0.151 0.569 -0.230 RESID 167 (T): -0.269 -0.083 ----- -2.472 1.304 -0.175 RESID 168 (S): 2.284 -0.554 ----- 2.523 -1.448 0.698 RESID 169 (N): -0.784 -0.240 ----- -0.758 -0.274 -0.432 RESID 170 (M): 6.654 0.563 ----- -1.447 2.435 0.804 RESID 171 (D): 0.640 0.028 ----- -0.014 -1.151 -0.005 RESID 172 (V): 3.398 0.011 ----- -0.232 0.154 0.039 RESID 173 (F): 1.230 0.134 ----- 0.141 0.541 0.455 RESID 174 (V): -1.419 0.025 ----- 1.747 1.041 0.749 RESID 175 (A): -1.111 0.187 ----- -0.082 -0.376 -0.528 RESID 176 (Q): 2.743 0.036 ----- 0.533 -1.183 1.152 RESID 177 (Y): 5.465 -0.411 ----- 0.070 -0.022 0.824 RESID 178 (A): 0.159 0.111 ----- 0.014 0.045 0.244 RESID 179 (D): 0.476 0.064 ----- 0.130 1.393 0.903 RESID 180 (T): 1.631 0.136 ----- 1.943 -0.727 0.348 RESID 181 (V): -0.858 -0.315 ----- 0.792 -0.361 0.101 RESID 182 (K): 0.402 -0.345 ----- 1.233 0.374 0.152 RESID 183 (Q): -2.019 -0.193 ----- 0.961 0.849 -0.120 RESID 184 (L): 2.290 -0.394 ----- 1.547 -0.067 0.667 RESID 185 (V): 3.284 -0.129 ----- -0.169 -0.833 0.963 RESID 186 (E): 0.455 -0.057 ----- -0.837 0.732 -0.245 RESID 187 (K): 3.138 -0.035 ----- 0.972 0.948 -0.366 DATA CS_STAT_INFO N RMS: 3.038 ppm Count: 168 Average Difference: -0.679 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 195 Average Difference: 0.003 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 184 Average Difference: -0.037 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.983 ppm Count: 174 Average Difference: -0.155 +/- 1.983 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 168 Average Difference: -0.166 +/- 0.604 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.847 -0.076 RESID 0 (N): CA 53.288 53.288 53.426 -0.138 RESID 0 (N): CB 38.921 38.921 39.313 -0.392 RESID 1 (A): N 125.275 125.275 123.915 1.360 RESID 1 (A): HA 4.319 4.319 4.252 0.067 RESID 1 (A): CA 52.033 52.033 52.622 -0.589 RESID 1 (A): CB 19.124 19.124 17.624 1.500 RESID 1 (A): H 8.441 8.441 8.070 0.371 RESID 2 (Q): N 121.120 121.120 118.846 2.274 RESID 2 (Q): HA 4.479 4.479 4.585 -0.106 RESID 2 (Q): CA 55.413 55.413 55.852 -0.439 RESID 2 (Q): CB 29.494 29.494 31.782 -2.288 RESID 2 (Q): H 8.334 8.334 7.992 0.342 RESID 3 (I): N 120.380 120.380 118.865 1.515 RESID 3 (I): HA 4.411 4.411 4.629 -0.218 RESID 3 (I): CA 60.793 60.793 59.666 1.127 RESID 3 (I): CB 39.691 39.691 40.615 -0.924 RESID 3 (I): H 8.197 8.197 7.981 0.216 RESID 4 (T): N 120.223 120.223 117.727 2.496 RESID 4 (T): HA 4.566 4.566 4.620 -0.054 RESID 4 (T): CA 61.500 61.500 61.742 -0.242 RESID 4 (T): CB 71.727 71.727 71.783 -0.056 RESID 4 (T): H 9.119 9.119 9.219 -0.100 RESID 5 (D): N 128.193 128.193 125.574 2.619 RESID 5 (D): HA 3.146 3.146 2.973 0.173 RESID 5 (D): CA 55.349 55.349 55.108 0.242 RESID 5 (D): CB 41.001 41.001 40.849 0.152 RESID 5 (D): H 8.510 8.510 8.530 -0.020 RESID 6 (G): N 117.400 117.400 114.885 2.515 RESID 6 (G): CA 44.982 44.982 45.666 -0.684 RESID 6 (G): H 8.608 8.608 8.452 0.156 RESID 7 (K): N 122.122 122.122 121.051 1.071 RESID 7 (K): HA 4.602 4.602 4.477 0.125 RESID 7 (K): CA 56.664 56.664 56.909 -0.245 RESID 7 (K): CB 31.763 31.763 33.333 -1.570 RESID 7 (K): H 8.131 8.131 7.569 0.562 RESID 8 (Q): N 115.920 115.920 115.923 -0.003 RESID 8 (Q): HA 4.129 4.129 4.445 -0.316 RESID 8 (Q): CA 59.067 59.067 57.440 1.627 RESID 8 (Q): CB 27.086 27.086 29.710 -2.624 RESID 8 (Q): H 8.548 8.548 7.926 0.622 RESID 9 (Y): N 112.118 112.118 114.304 -2.186 RESID 9 (Y): HA 5.118 5.118 5.533 -0.415 RESID 9 (Y): CA 54.738 54.738 55.411 -0.673 RESID 9 (Y): CB 41.177 41.177 41.400 -0.223 RESID 9 (Y): H 7.572 7.572 7.475 0.097 RESID 10 (I): N 119.488 119.488 117.826 1.662 RESID 10 (I): HA 4.581 4.581 4.852 -0.271 RESID 10 (I): CA 58.998 58.998 59.071 -0.073 RESID 10 (I): CB 42.003 42.003 41.779 0.224 RESID 10 (I): H 9.365 9.365 9.146 0.219 RESID 11 (T): N 126.054 126.054 119.304 6.750 RESID 11 (T): HA 4.837 4.837 5.391 -0.554 RESID 11 (T): CA 63.376 63.376 61.275 2.101 RESID 11 (T): CB 68.487 68.487 70.486 -1.999 RESID 11 (T): H 9.153 9.153 8.190 0.963 RESID 12 (L): N 129.370 129.370 125.738 3.632 RESID 12 (L): HA 4.249 4.249 4.411 -0.162 RESID 12 (L): CA 55.286 55.286 55.409 -0.123 RESID 12 (L): CB 41.506 41.506 42.566 -1.060 RESID 12 (L): H 8.636 8.636 8.679 -0.043 RESID 13 (D): N 122.179 122.179 123.492 -1.313 RESID 13 (D): HA 4.438 4.438 4.493 -0.055 RESID 13 (D): CA 55.724 55.724 55.887 -0.163 RESID 13 (D): CB 40.885 40.885 41.432 -0.547 RESID 13 (D): H 8.494 8.494 8.484 0.010 RESID 14 (K): N 119.361 119.361 120.091 -0.730 RESID 14 (K): HA 4.762 4.762 4.659 0.103 RESID 14 (K): CA 52.487 52.487 53.941 -1.454 RESID 14 (K): CB 32.903 32.903 33.473 -0.570 RESID 14 (K): H 7.714 7.714 8.217 -0.503 RESID 15 (P): HA 4.603 4.603 4.546 0.057 RESID 15 (P): CA 62.261 62.261 62.773 -0.512 RESID 15 (P): CB 32.697 32.697 30.087 2.610 RESID 16 (I): HA 4.362 4.362 4.248 0.114 RESID 16 (I): CA 58.576 58.576 61.085 -2.509 RESID 16 (I): CB 38.242 38.242 40.011 -1.769 RESID 17 (A): N 130.287 130.287 127.199 3.088 RESID 17 (A): HA 4.348 4.348 4.418 -0.070 RESID 17 (A): CA 52.651 52.651 52.685 -0.035 RESID 17 (A): CB 19.344 19.344 19.797 -0.453 RESID 17 (A): H 8.396 8.396 8.300 0.096 RESID 18 (G): CA 45.218 45.218 45.363 -0.145 RESID 20 (P): HA 4.401 4.401 4.426 -0.025 RESID 20 (P): CA 63.392 63.392 62.314 1.078 RESID 20 (P): CB 31.678 31.678 32.628 -0.950 RESID 23 (L): HA 5.038 5.038 4.586 0.452 RESID 23 (L): CA 52.966 52.966 54.969 -2.003 RESID 23 (L): CB 46.113 46.113 46.664 -0.551 RESID 24 (E): N 127.720 127.720 119.182 8.538 RESID 24 (E): HA 5.605 5.605 5.164 0.441 RESID 24 (E): CA 53.438 53.438 55.355 -1.917 RESID 24 (E): CB 33.704 33.704 32.654 1.050 RESID 24 (E): H 8.973 8.973 8.116 0.857 RESID 25 (F): N 121.108 121.108 120.366 0.742 RESID 25 (F): HA 6.066 6.066 4.919 1.147 RESID 25 (F): CA 55.945 55.945 56.836 -0.891 RESID 25 (F): CB 44.006 44.006 42.793 1.213 RESID 25 (F): H 9.266 9.266 8.906 0.360 RESID 26 (F): N 120.125 120.125 119.924 0.201 RESID 26 (F): HA 4.781 4.781 4.823 -0.042 RESID 26 (F): CA 54.838 54.838 57.055 -2.217 RESID 26 (F): CB 43.604 43.604 43.110 0.494 RESID 26 (F): H 8.957 8.957 8.205 0.752 RESID 27 (S): N 109.643 109.643 112.954 -3.311 RESID 27 (S): HA 3.584 3.584 4.381 -0.797 RESID 27 (S): CA 54.556 54.556 55.972 -1.416 RESID 27 (S): CB 64.711 64.711 65.087 -0.376 RESID 27 (S): H 6.543 6.543 8.277 -1.734 RESID 28 (F): N 132.096 132.096 119.932 12.164 RESID 28 (F): HA 4.367 4.367 4.128 0.239 RESID 28 (F): CA 62.530 62.530 60.699 1.831 RESID 28 (F): CB 38.643 38.643 38.892 -0.248 RESID 28 (F): H 11.199 11.199 8.828 2.371 RESID 29 (Y): N 115.582 115.582 115.452 0.130 RESID 29 (Y): HA 4.369 4.369 4.585 -0.216 RESID 29 (Y): CA 59.845 59.845 58.889 0.956 RESID 29 (Y): CB 39.781 39.781 37.809 1.972 RESID 29 (Y): H 8.619 8.619 8.094 0.525 RESID 30 (C): N 121.025 121.025 117.432 3.593 RESID 30 (C): HA 5.006 5.006 4.761 0.245 RESID 30 (C): CA 52.459 52.459 55.407 -2.948 RESID 30 (C): CB 46.378 46.378 26.618 19.760 RESID 30 (C): H 7.284 7.284 8.124 -0.840 RESID 31 (P): HA 5.077 5.077 4.556 0.521 RESID 31 (P): CA 65.973 65.973 63.514 2.459 RESID 31 (P): CB 32.208 32.208 32.509 -0.301 RESID 32 (H): HA 4.604 4.604 4.164 0.440 RESID 32 (H): CA 58.447 58.447 59.697 -1.250 RESID 32 (H): CB 30.054 30.054 27.797 2.257 RESID 33 (C): N 117.365 117.365 120.120 -2.755 RESID 33 (C): HA 4.539 4.539 3.960 0.579 RESID 33 (C): CA 63.192 63.192 63.315 -0.123 RESID 33 (C): CB 33.843 33.843 26.073 7.770 RESID 33 (C): H 8.921 8.921 8.219 0.702 RESID 34 (Y): N 123.491 123.491 120.590 2.901 RESID 34 (Y): HA 2.762 2.762 3.241 -0.479 RESID 34 (Y): CA 60.433 60.433 62.042 -1.609 RESID 34 (Y): CB 37.485 37.485 37.835 -0.350 RESID 34 (Y): H 7.650 7.650 7.795 -0.145 RESID 35 (Q): N 118.639 118.639 117.421 1.218 RESID 35 (Q): HA 3.712 3.712 3.817 -0.105 RESID 35 (Q): CA 58.410 58.410 58.986 -0.576 RESID 35 (Q): CB 27.933 27.933 28.251 -0.318 RESID 35 (Q): H 7.641 7.641 8.071 -0.430 RESID 36 (F): N 121.254 121.254 116.952 4.302 RESID 36 (F): HA 4.030 4.030 4.194 -0.164 RESID 36 (F): CA 60.801 60.801 60.538 0.263 RESID 36 (F): CB 38.919 38.919 38.829 0.090 RESID 36 (F): H 8.721 8.721 8.624 0.097 RESID 37 (E): N 116.279 116.279 113.984 2.295 RESID 37 (E): HA 4.327 4.327 4.479 -0.152 RESID 37 (E): CA 57.784 57.784 55.628 2.156 RESID 37 (E): CB 30.856 30.856 30.408 0.448 RESID 37 (E): H 7.705 7.705 7.598 0.107 RESID 38 (E): N 112.285 112.285 116.981 -4.696 RESID 38 (E): HA 4.006 4.006 4.040 -0.034 RESID 38 (E): CA 55.578 55.578 57.086 -1.508 RESID 38 (E): CB 29.783 29.783 31.811 -2.028 RESID 38 (E): H 7.870 7.870 7.439 0.431 RESID 39 (V): N 117.365 117.365 119.067 -1.702 RESID 39 (V): HA 4.008 4.008 3.948 0.060 RESID 39 (V): CA 63.965 63.965 63.859 0.106 RESID 39 (V): CB 32.360 32.360 32.396 -0.036 RESID 39 (V): H 6.850 6.850 7.438 -0.588 RESID 40 (L): N 116.098 116.098 116.744 -0.646 RESID 40 (L): HA 4.093 4.093 4.046 0.047 RESID 40 (L): CA 55.099 55.099 55.835 -0.736 RESID 40 (L): CB 43.113 43.113 42.083 1.030 RESID 40 (L): H 8.171 8.171 7.782 0.389 RESID 41 (H): N 111.930 111.930 114.829 -2.899 RESID 41 (H): HA 4.506 4.506 4.335 0.171 RESID 41 (H): CA 55.467 55.467 56.965 -1.498 RESID 41 (H): CB 25.603 25.603 26.744 -1.141 RESID 41 (H): H 6.459 6.459 7.438 -0.979 RESID 42 (V): N 120.465 120.465 120.860 -0.395 RESID 42 (V): HA 3.028 3.028 3.397 -0.369 RESID 42 (V): CA 67.972 67.972 66.242 1.730 RESID 42 (V): CB 30.886 30.886 31.189 -0.303 RESID 42 (V): H 8.621 8.621 7.792 0.829 RESID 43 (S): N 113.968 113.968 114.637 -0.669 RESID 43 (S): HA 4.002 4.002 4.113 -0.111 RESID 43 (S): CA 61.242 61.242 61.846 -0.604 RESID 43 (S): CB 62.565 62.565 62.999 -0.434 RESID 43 (S): H 8.040 8.040 7.881 0.159 RESID 44 (D): N 121.731 121.731 118.997 2.734 RESID 44 (D): HA 4.414 4.414 4.633 -0.219 RESID 44 (D): CA 57.232 57.232 55.339 1.893 RESID 44 (D): CB 41.032 41.032 40.938 0.094 RESID 44 (D): H 8.215 8.215 7.819 0.396 RESID 45 (N): N 118.906 118.906 118.650 0.256 RESID 45 (N): HA 4.272 4.272 4.506 -0.234 RESID 45 (N): CA 57.322 57.322 55.931 1.391 RESID 45 (N): CB 39.627 39.627 38.914 0.713 RESID 45 (N): H 7.860 7.860 7.634 0.226 RESID 46 (V): N 119.934 119.934 120.493 -0.559 RESID 46 (V): HA 3.465 3.465 3.720 -0.255 RESID 46 (V): CA 66.801 66.801 66.486 0.315 RESID 46 (V): CB 31.349 31.349 31.628 -0.279 RESID 46 (V): H 8.583 8.583 8.659 -0.076 RESID 47 (R): N 119.655 119.655 119.789 -0.134 RESID 47 (R): HA 3.821 3.821 3.968 -0.147 RESID 47 (R): CA 59.802 59.802 59.499 0.302 RESID 47 (R): CB 30.338 30.338 29.863 0.474 RESID 47 (R): H 8.522 8.522 7.785 0.737 RESID 48 (Q): N 115.072 115.072 117.103 -2.031 RESID 48 (Q): HA 4.118 4.118 4.218 -0.100 RESID 48 (Q): CA 57.729 57.729 57.845 -0.116 RESID 48 (Q): CB 29.010 29.010 28.645 0.365 RESID 48 (Q): H 7.605 7.605 7.868 -0.263 RESID 49 (K): N 116.858 116.858 116.737 0.121 RESID 49 (K): HA 4.422 4.422 4.466 -0.044 RESID 49 (K): CA 54.805 54.805 55.426 -0.621 RESID 49 (K): CB 33.648 33.648 33.763 -0.115 RESID 49 (K): H 7.460 7.460 7.887 -0.427 RESID 50 (L): N 119.786 119.786 122.829 -3.043 RESID 50 (L): HA 4.399 4.399 4.305 0.094 RESID 50 (L): CA 52.928 52.928 53.725 -0.797 RESID 50 (L): CB 40.954 40.954 41.649 -0.695 RESID 50 (L): H 7.215 7.215 7.221 -0.006 RESID 51 (P): HA 4.476 4.476 4.617 -0.141 RESID 51 (P): CA 62.272 62.272 62.158 0.114 RESID 51 (P): CB 31.454 31.454 32.509 -1.055 RESID 52 (E): N 126.400 126.400 119.324 7.076 RESID 52 (E): HA 4.100 4.100 4.182 -0.082 RESID 52 (E): CA 58.115 58.115 57.142 0.973 RESID 52 (E): CB 29.336 29.336 27.735 1.601 RESID 52 (E): H 8.935 8.935 8.709 0.226 RESID 53 (G): N 113.671 113.671 108.814 4.857 RESID 53 (G): CA 44.846 44.846 45.447 -0.601 RESID 53 (G): H 8.948 8.948 7.668 1.280 RESID 54 (T): N 118.129 118.129 116.557 1.572 RESID 54 (T): HA 4.161 4.161 4.600 -0.439 RESID 54 (T): CA 63.707 63.707 61.203 2.504 RESID 54 (T): CB 68.784 68.784 69.772 -0.989 RESID 54 (T): H 7.696 7.696 7.538 0.158 RESID 55 (K): N 129.892 129.892 123.074 6.818 RESID 55 (K): HA 4.375 4.375 4.242 0.133 RESID 55 (K): CA 55.835 55.835 56.778 -0.943 RESID 55 (K): CB 33.448 33.448 33.141 0.307 RESID 55 (K): H 8.757 8.757 8.122 0.635 RESID 56 (M): N 125.391 125.391 124.675 0.716 RESID 56 (M): HA 5.258 5.258 4.745 0.513 RESID 56 (M): CA 54.436 54.436 56.469 -2.033 RESID 56 (M): CB 34.394 34.394 32.855 1.539 RESID 56 (M): H 8.512 8.512 8.671 -0.159 RESID 57 (T): N 124.711 124.711 119.465 5.246 RESID 57 (T): HA 4.390 4.390 4.669 -0.279 RESID 57 (T): CA 61.942 61.942 60.313 1.629 RESID 57 (T): CB 70.952 70.952 71.359 -0.407 RESID 57 (T): H 8.830 8.830 8.611 0.219 RESID 58 (K): N 126.113 126.113 123.875 2.238 RESID 58 (K): HA 5.282 5.282 5.028 0.254 RESID 58 (K): CA 54.501 54.501 56.863 -2.362 RESID 58 (K): CB 35.417 35.417 34.503 0.914 RESID 58 (K): H 8.739 8.739 8.657 0.082 RESID 59 (Y): N 127.472 127.472 124.888 2.584 RESID 59 (Y): HA 5.626 5.626 4.911 0.715 RESID 59 (Y): CA 51.825 51.825 55.883 -4.058 RESID 59 (Y): CB 40.685 40.685 40.509 0.176 RESID 59 (Y): H 9.524 9.524 9.172 0.352 RESID 60 (H): N 123.656 123.656 117.283 6.373 RESID 60 (H): HA 4.384 4.384 4.476 -0.092 RESID 60 (H): CA 55.467 55.467 52.190 3.277 RESID 60 (H): CB 30.819 30.819 31.063 -0.244 RESID 60 (H): H 9.284 9.284 8.310 0.974 RESID 61 (V): N 112.397 112.397 114.142 -1.745 RESID 61 (V): HA 4.737 4.737 4.709 0.028 RESID 61 (V): CA 58.079 58.079 59.723 -1.644 RESID 61 (V): CB 33.885 33.885 36.083 -2.198 RESID 61 (V): H 6.262 6.262 7.938 -1.676 RESID 62 (E): HA 4.041 4.041 4.390 -0.349 RESID 62 (E): CA 56.328 56.328 57.553 -1.225 RESID 62 (E): CB 29.752 29.752 28.976 0.776 RESID 63 (F): N 111.215 111.215 119.520 -8.305 RESID 63 (F): HA 4.571 4.571 4.401 0.170 RESID 63 (F): CA 57.709 57.709 59.102 -1.393 RESID 63 (F): CB 37.605 37.605 39.295 -1.690 RESID 63 (F): H 6.419 6.419 8.286 -1.867 RESID 64 (L): N 119.701 119.701 118.660 1.041 RESID 64 (L): HA 4.695 4.695 4.462 0.233 RESID 64 (L): CA 53.812 53.812 54.266 -0.454 RESID 64 (L): CB 44.338 44.338 45.572 -1.234 RESID 64 (L): H 6.396 6.396 7.423 -1.027 RESID 65 (G): N 108.957 108.957 107.698 1.259 RESID 65 (G): CA 43.178 43.178 43.872 -0.694 RESID 65 (G): H 8.084 8.084 7.956 0.128 RESID 66 (P): HA 4.411 4.411 4.274 0.137 RESID 66 (P): CA 64.995 64.995 64.794 0.201 RESID 66 (P): CB 31.791 31.791 32.087 -0.296 RESID 67 (L): N 114.479 114.479 118.805 -4.326 RESID 67 (L): HA 5.467 5.467 4.782 0.685 RESID 67 (L): CA 52.893 52.893 53.881 -0.988 RESID 67 (L): CB 40.438 40.438 41.169 -0.731 RESID 67 (L): H 7.484 7.484 7.937 -0.453 RESID 68 (G): N 108.957 108.957 109.828 -0.871 RESID 68 (G): CA 49.507 49.507 47.759 1.748 RESID 68 (G): H 7.659 7.659 8.070 -0.411 RESID 69 (K): N 124.459 124.459 120.514 3.945 RESID 69 (K): HA 4.046 4.046 4.067 -0.021 RESID 69 (K): CA 61.036 61.036 58.517 2.519 RESID 69 (K): CB 31.592 31.592 32.099 -0.507 RESID 69 (K): H 9.149 9.149 8.640 0.509 RESID 70 (D): N 122.631 122.631 118.190 4.441 RESID 70 (D): HA 4.715 4.715 4.546 0.169 RESID 70 (D): CA 57.895 57.895 58.308 -0.413 RESID 70 (D): CB 42.157 42.157 40.667 1.490 RESID 70 (D): H 8.519 8.519 8.123 0.396 RESID 71 (L): N 119.276 119.276 119.704 -0.428 RESID 71 (L): HA 4.237 4.237 3.957 0.280 RESID 71 (L): CA 57.277 57.277 57.901 -0.624 RESID 71 (L): CB 43.077 43.077 41.819 1.258 RESID 71 (L): H 9.421 9.421 8.432 0.989 RESID 72 (T): N 119.204 119.204 111.392 7.812 RESID 72 (T): HA 4.033 4.033 3.730 0.303 RESID 72 (T): CA 67.403 67.403 64.386 3.017 RESID 72 (T): CB 68.170 68.170 68.100 0.070 RESID 72 (T): H 7.762 7.762 7.726 0.036 RESID 73 (Q): N 125.845 125.845 119.848 5.997 RESID 73 (Q): HA 3.663 3.663 4.352 -0.689 RESID 73 (Q): CA 59.403 59.403 56.838 2.565 RESID 73 (Q): CB 25.559 25.559 29.223 -3.664 RESID 73 (Q): H 7.822 7.822 7.819 0.003 RESID 74 (A): N 123.013 123.013 123.536 -0.523 RESID 74 (A): HA 4.133 4.133 4.499 -0.366 RESID 74 (A): CA 54.904 54.904 54.969 -0.065 RESID 74 (A): CB 19.150 19.150 18.421 0.729 RESID 74 (A): H 8.966 8.966 8.316 0.650 RESID 75 (W): N 120.717 120.717 121.065 -0.348 RESID 75 (W): HA 4.899 4.899 4.508 0.391 RESID 75 (W): CA 59.072 59.072 60.954 -1.882 RESID 75 (W): CB 29.591 29.591 29.920 -0.329 RESID 75 (W): H 8.932 8.932 7.930 1.002 RESID 76 (A): N 119.394 119.394 121.496 -2.102 RESID 76 (A): HA 3.975 3.975 3.901 0.074 RESID 76 (A): CA 54.878 54.878 55.114 -0.235 RESID 76 (A): CB 20.165 20.165 17.930 2.235 RESID 76 (A): H 7.650 7.650 8.679 -1.029 RESID 77 (V): N 119.658 119.658 118.843 0.815 RESID 77 (V): HA 3.224 3.224 3.614 -0.390 RESID 77 (V): CA 66.908 66.908 67.334 -0.426 RESID 77 (V): CB 30.117 30.117 31.885 -1.768 RESID 77 (V): H 8.074 8.074 8.092 -0.018 RESID 78 (A): N 121.951 121.951 121.721 0.230 RESID 78 (A): HA 4.024 4.024 4.173 -0.149 RESID 78 (A): CA 54.841 54.841 54.863 -0.022 RESID 78 (A): CB 17.499 17.499 18.041 -0.542 RESID 78 (A): H 8.421 8.421 7.630 0.791 RESID 79 (I): N 118.384 118.384 119.087 -0.703 RESID 79 (I): HA 3.616 3.616 3.608 0.008 RESID 79 (I): CA 63.984 63.984 64.769 -0.785 RESID 79 (I): CB 38.196 38.196 37.589 0.607 RESID 79 (I): H 8.122 8.122 8.167 -0.045 RESID 80 (A): N 124.708 124.708 122.234 2.474 RESID 80 (A): HA 3.978 3.978 4.102 -0.124 RESID 80 (A): CA 54.915 54.915 54.825 0.090 RESID 80 (A): CB 18.105 18.105 18.825 -0.720 RESID 80 (A): H 8.694 8.694 7.994 0.700 RESID 81 (L): N 114.303 114.303 117.933 -3.630 RESID 81 (L): HA 4.380 4.380 4.336 0.044 RESID 81 (L): CA 54.582 54.582 54.643 -0.061 RESID 81 (L): CB 43.212 43.212 42.538 0.674 RESID 81 (L): H 8.469 8.469 7.593 0.876 RESID 82 (G): N 112.196 112.196 108.448 3.748 RESID 82 (G): CA 46.958 46.958 45.822 1.136 RESID 82 (G): H 7.955 7.955 7.730 0.225 RESID 83 (V): N 109.426 109.426 111.172 -1.746 RESID 83 (V): HA 4.921 4.921 4.484 0.436 RESID 83 (V): CA 59.182 59.182 60.420 -1.238 RESID 83 (V): CB 31.441 31.441 33.086 -1.645 RESID 83 (V): H 8.267 8.267 7.947 0.320 RESID 84 (E): N 127.081 127.081 122.944 4.137 RESID 84 (E): HA 3.584 3.584 3.609 -0.025 RESID 84 (E): CA 61.356 61.356 60.812 0.543 RESID 84 (E): CB 28.970 28.970 28.708 0.262 RESID 84 (E): H 10.566 10.566 8.455 2.111 RESID 85 (D): N 117.467 117.467 115.953 1.514 RESID 85 (D): HA 4.587 4.587 4.401 0.186 RESID 85 (D): CA 56.279 56.279 55.987 0.291 RESID 85 (D): CB 39.732 39.732 39.629 0.103 RESID 85 (D): H 8.946 8.946 8.841 0.105 RESID 86 (K): N 119.121 119.121 117.515 1.606 RESID 86 (K): HA 4.419 4.419 4.326 0.093 RESID 86 (K): CA 57.179 57.179 56.934 0.245 RESID 86 (K): CB 33.426 33.426 33.703 -0.277 RESID 86 (K): H 7.745 7.745 7.823 -0.078 RESID 87 (I): N 108.193 108.193 112.702 -4.509 RESID 87 (I): HA 4.238 4.238 4.424 -0.186 RESID 87 (I): CA 59.320 59.320 60.390 -1.070 RESID 87 (I): CB 40.000 40.000 37.741 2.259 RESID 87 (I): H 7.343 7.343 7.636 -0.293 RESID 88 (T): N 119.455 119.455 118.323 1.132 RESID 88 (T): HA 4.053 4.053 4.267 -0.214 RESID 88 (T): CA 69.780 69.780 66.069 3.711 RESID 88 (T): CB 68.491 68.491 69.150 -0.659 RESID 88 (T): H 7.746 7.746 7.795 -0.049 RESID 89 (A): N 123.122 123.122 123.914 -0.792 RESID 89 (A): HA 4.600 4.600 4.378 0.222 RESID 89 (A): CA 57.291 57.291 56.698 0.593 RESID 89 (A): CB 15.197 15.197 16.671 -1.474 RESID 89 (A): H 9.125 9.125 8.790 0.335 RESID 90 (P): HA 4.416 4.416 4.321 0.095 RESID 90 (P): CA 65.221 65.221 65.213 0.008 RESID 90 (P): CB 31.411 31.411 31.227 0.184 RESID 91 (M): N 119.468 119.468 118.034 1.434 RESID 91 (M): HA 4.370 4.370 4.141 0.229 RESID 91 (M): CA 56.901 56.901 58.107 -1.206 RESID 91 (M): CB 30.059 30.059 31.865 -1.806 RESID 91 (M): H 8.176 8.176 7.799 0.377 RESID 92 (F): N 120.720 120.720 118.661 2.059 RESID 92 (F): HA 4.518 4.518 4.270 0.248 RESID 92 (F): CA 63.883 63.883 61.821 2.062 RESID 92 (F): CB 39.324 39.324 38.299 1.025 RESID 92 (F): H 8.650 8.650 7.822 0.828 RESID 93 (E): N 117.705 117.705 119.751 -2.046 RESID 93 (E): HA 4.066 4.066 4.131 -0.065 RESID 93 (E): CA 59.403 59.403 59.502 -0.099 RESID 93 (E): CB 29.642 29.642 29.737 -0.095 RESID 93 (E): H 8.240 8.240 8.401 -0.161 RESID 94 (A): N 123.067 123.067 120.252 2.815 RESID 94 (A): HA 4.451 4.451 4.734 -0.283 RESID 94 (A): CA 53.995 53.995 53.873 0.122 RESID 94 (A): CB 19.003 19.003 19.477 -0.474 RESID 94 (A): H 8.431 8.431 7.950 0.481 RESID 95 (V): N 115.582 115.582 115.593 -0.011 RESID 95 (V): HA 3.722 3.722 4.015 -0.293 RESID 95 (V): CA 65.804 65.804 63.954 1.850 RESID 95 (V): CB 31.739 31.739 32.924 -1.185 RESID 95 (V): H 8.467 8.467 7.643 0.824 RESID 96 (Q): N 113.295 113.295 117.489 -4.194 RESID 96 (Q): HA 4.551 4.551 4.415 0.136 RESID 96 (Q): CA 58.226 58.226 57.381 0.845 RESID 96 (Q): CB 30.679 30.679 30.557 0.122 RESID 96 (Q): H 8.184 8.184 8.383 -0.199 RESID 97 (K): N 118.621 118.621 120.545 -1.924 RESID 97 (K): HA 4.687 4.687 4.207 0.480 RESID 97 (K): CA 57.159 57.159 58.699 -1.540 RESID 97 (K): CB 32.542 32.542 33.109 -0.567 RESID 97 (K): H 8.231 8.231 7.786 0.445 RESID 98 (T): N 110.486 110.486 108.793 1.693 RESID 98 (T): HA 4.285 4.285 4.259 0.026 RESID 98 (T): CA 62.420 62.420 63.201 -0.781 RESID 98 (T): CB 68.343 68.343 69.765 -1.422 RESID 98 (T): H 8.612 8.612 8.179 0.433 RESID 99 (Q): N 115.751 115.751 115.454 0.297 RESID 99 (Q): HA 4.185 4.185 4.107 0.078 RESID 99 (Q): CA 56.986 56.986 57.043 -0.057 RESID 99 (Q): CB 25.623 25.623 26.399 -0.776 RESID 99 (Q): H 6.979 6.979 8.142 -1.163 RESID 100 (T): N 108.660 108.660 112.303 -3.643 RESID 100 (T): HA 4.350 4.350 4.153 0.197 RESID 100 (T): CA 61.035 61.035 64.264 -3.229 RESID 100 (T): CB 68.306 68.306 69.208 -0.902 RESID 100 (T): H 8.362 8.362 7.546 0.816 RESID 101 (V): N 121.417 121.417 123.119 -1.702 RESID 101 (V): HA 4.193 4.193 3.757 0.436 RESID 101 (V): CA 61.967 61.967 64.198 -2.231 RESID 101 (V): CB 31.349 31.349 30.424 0.925 RESID 101 (V): H 7.376 7.376 7.706 -0.330 RESID 102 (Q): N 127.472 127.472 126.079 1.393 RESID 102 (Q): HA 4.564 4.564 4.565 -0.001 RESID 102 (Q): CA 55.116 55.116 55.887 -0.771 RESID 102 (Q): CB 30.768 30.768 31.746 -0.978 RESID 102 (Q): H 9.583 9.583 8.307 1.276 RESID 103 (S): N 116.698 116.698 114.164 2.534 RESID 103 (S): HA 4.883 4.883 4.674 0.209 RESID 103 (S): CA 56.423 56.423 56.761 -0.338 RESID 103 (S): CB 66.834 66.834 65.262 1.572 RESID 103 (S): H 8.539 8.539 8.358 0.181 RESID 104 (V): N 120.375 120.375 122.594 -2.219 RESID 104 (V): HA 3.740 3.740 3.533 0.207 RESID 104 (V): CA 65.756 65.756 66.436 -0.680 RESID 104 (V): CB 30.929 30.929 31.392 -0.463 RESID 104 (V): H 8.929 8.929 8.629 0.300 RESID 105 (A): N 125.255 125.255 119.373 5.882 RESID 105 (A): HA 4.000 4.000 4.015 -0.015 RESID 105 (A): CA 54.906 54.906 54.095 0.811 RESID 105 (A): CB 18.053 18.053 17.628 0.425 RESID 105 (A): H 8.099 8.099 8.239 -0.140 RESID 106 (D): N 118.317 118.317 117.579 0.738 RESID 106 (D): HA 4.375 4.375 4.724 -0.349 RESID 106 (D): CA 56.664 56.664 55.867 0.797 RESID 106 (D): CB 42.767 42.767 42.401 0.366 RESID 106 (D): H 7.603 7.603 7.998 -0.395 RESID 107 (I): N 120.210 120.210 119.644 0.566 RESID 107 (I): HA 3.331 3.331 3.947 -0.616 RESID 107 (I): CA 65.609 65.609 63.640 1.969 RESID 107 (I): CB 37.890 37.890 37.407 0.483 RESID 107 (I): H 7.342 7.342 7.505 -0.163 RESID 108 (R): N 119.234 119.234 119.847 -0.613 RESID 108 (R): HA 2.797 2.797 3.579 -0.782 RESID 108 (R): CA 58.656 58.656 57.900 0.756 RESID 108 (R): CB 29.842 29.842 28.528 1.314 RESID 108 (R): H 6.677 6.677 7.578 -0.901 RESID 109 (K): N 117.662 117.662 120.341 -2.679 RESID 109 (K): HA 3.846 3.846 4.034 -0.188 RESID 109 (K): CA 59.219 59.219 58.881 0.338 RESID 109 (K): CB 31.974 31.974 31.189 0.785 RESID 109 (K): H 7.164 7.164 8.045 -0.881 RESID 110 (V): N 118.257 118.257 118.285 -0.028 RESID 110 (V): HA 3.641 3.641 3.698 -0.057 RESID 110 (V): CA 66.062 66.062 66.955 -0.893 RESID 110 (V): CB 31.224 31.224 31.512 -0.288 RESID 110 (V): H 7.269 7.269 7.567 -0.298 RESID 111 (F): N 118.699 118.699 118.472 0.227 RESID 111 (F): HA 3.910 3.910 4.068 -0.158 RESID 111 (F): CA 61.480 61.480 61.944 -0.464 RESID 111 (F): CB 38.423 38.423 38.255 0.168 RESID 111 (F): H 7.411 7.411 7.600 -0.189 RESID 112 (V): N 121.527 121.527 119.983 1.544 RESID 112 (V): HA 4.611 4.611 3.924 0.687 RESID 112 (V): CA 64.719 64.719 66.021 -1.302 RESID 112 (V): CB 31.371 31.371 31.544 -0.173 RESID 112 (V): H 8.424 8.424 8.452 -0.028 RESID 113 (D): N 124.032 124.032 121.470 2.562 RESID 113 (D): HA 4.447 4.447 4.425 0.022 RESID 113 (D): CA 56.678 56.678 56.958 -0.280 RESID 113 (D): CB 39.280 39.280 40.371 -1.091 RESID 113 (D): H 9.048 9.048 8.575 0.473 RESID 114 (A): N 121.399 121.399 118.158 3.241 RESID 114 (A): HA 4.467 4.467 4.279 0.188 RESID 114 (A): CA 51.878 51.878 52.387 -0.509 RESID 114 (A): CB 18.613 18.613 19.155 -0.542 RESID 114 (A): H 7.505 7.505 7.764 -0.259 RESID 115 (G): N 105.755 105.755 104.843 0.912 RESID 115 (G): CA 45.103 45.103 44.552 0.551 RESID 115 (G): H 7.895 7.895 7.726 0.169 RESID 116 (V): N 124.542 124.542 120.291 4.251 RESID 116 (V): HA 4.020 4.020 4.183 -0.163 RESID 116 (V): CA 61.601 61.601 61.114 0.487 RESID 116 (V): CB 31.739 31.739 33.642 -1.903 RESID 116 (V): H 8.095 8.095 7.467 0.628 RESID 117 (K): N 128.363 128.363 129.047 -0.684 RESID 117 (K): HA 4.183 4.183 4.241 -0.058 RESID 117 (K): CA 57.085 57.085 57.102 -0.017 RESID 117 (K): CB 31.812 31.812 32.714 -0.902 RESID 117 (K): H 9.102 9.102 9.070 0.032 RESID 118 (G): N 116.049 116.049 114.490 1.559 RESID 118 (G): CA 47.668 47.668 47.131 0.537 RESID 118 (G): H 9.300 9.300 9.095 0.205 RESID 119 (E): N 118.512 118.512 119.449 -0.937 RESID 119 (E): HA 4.226 4.226 4.082 0.144 RESID 119 (E): CA 59.523 59.523 58.991 0.532 RESID 119 (E): CB 28.813 28.813 29.074 -0.261 RESID 119 (E): H 9.501 9.501 8.715 0.786 RESID 120 (D): N 121.262 121.262 119.492 1.770 RESID 120 (D): HA 4.579 4.579 4.523 0.056 RESID 120 (D): CA 56.559 56.559 55.701 0.858 RESID 120 (D): CB 39.632 39.632 41.674 -2.042 RESID 120 (D): H 7.088 7.088 7.546 -0.458 RESID 121 (Y): N 123.619 123.619 121.835 1.784 RESID 121 (Y): HA 3.722 3.722 4.065 -0.343 RESID 121 (Y): CA 62.151 62.151 61.165 0.986 RESID 121 (Y): CB 38.002 38.002 38.166 -0.164 RESID 121 (Y): H 7.986 7.986 7.910 0.076 RESID 122 (D): N 119.702 119.702 118.138 1.564 RESID 122 (D): HA 4.254 4.254 3.545 0.709 RESID 122 (D): CA 57.122 57.122 55.656 1.466 RESID 122 (D): CB 39.611 39.611 40.413 -0.802 RESID 122 (D): H 8.812 8.812 7.785 1.027 RESID 123 (A): N 121.138 121.138 121.076 0.062 RESID 123 (A): HA 4.226 4.226 4.255 -0.029 RESID 123 (A): CA 54.230 54.230 53.983 0.247 RESID 123 (A): CB 18.126 18.126 18.977 -0.851 RESID 123 (A): H 7.696 7.696 7.059 0.637 RESID 124 (A): N 120.299 120.299 122.446 -2.147 RESID 124 (A): HA 4.106 4.106 4.040 0.066 RESID 124 (A): CA 54.326 54.326 54.688 -0.362 RESID 124 (A): CB 18.565 18.565 18.248 0.317 RESID 124 (A): H 7.935 7.935 8.219 -0.284 RESID 125 (W): N 121.357 121.357 118.992 2.365 RESID 125 (W): HA 3.476 3.476 4.381 -0.905 RESID 125 (W): CA 61.463 61.463 60.577 0.886 RESID 125 (W): CB 28.377 28.377 29.230 -0.853 RESID 125 (W): H 8.948 8.948 8.482 0.466 RESID 126 (N): N 110.817 110.817 113.205 -2.388 RESID 126 (N): HA 4.843 4.843 4.793 0.050 RESID 126 (N): CA 52.522 52.522 53.212 -0.689 RESID 126 (N): CB 40.070 40.070 40.383 -0.312 RESID 126 (N): H 7.024 7.024 7.773 -0.749 RESID 127 (S): N 116.650 116.650 115.734 0.916 RESID 127 (S): HA 4.472 4.472 4.185 0.287 RESID 127 (S): CA 58.535 58.535 55.639 2.896 RESID 127 (S): CB 65.513 65.513 64.334 1.179 RESID 127 (S): H 7.831 7.831 7.614 0.217 RESID 128 (F): HA 4.278 4.278 4.308 -0.030 RESID 128 (F): CA 61.055 61.055 59.211 1.844 RESID 128 (F): CB 38.368 38.368 37.479 0.889 RESID 129 (V): N 120.058 120.058 120.727 -0.669 RESID 129 (V): HA 3.714 3.714 3.688 0.026 RESID 129 (V): CA 65.672 65.672 66.242 -0.570 RESID 129 (V): CB 31.778 31.778 31.041 0.737 RESID 129 (V): H 8.340 8.340 7.964 0.376 RESID 130 (V): N 122.552 122.552 118.925 3.627 RESID 130 (V): HA 3.511 3.511 3.705 -0.194 RESID 130 (V): CA 66.834 66.834 66.535 0.299 RESID 130 (V): CB 31.224 31.224 31.288 -0.064 RESID 130 (V): H 7.163 7.163 8.131 -0.968 RESID 131 (K): N 122.079 122.079 120.095 1.984 RESID 131 (K): HA 3.756 3.756 3.917 -0.161 RESID 131 (K): CA 59.734 59.734 59.197 0.537 RESID 131 (K): CB 31.518 31.518 31.648 -0.131 RESID 131 (K): H 7.852 7.852 7.621 0.231 RESID 132 (S): N 115.836 115.836 115.237 0.599 RESID 132 (S): HA 4.155 4.155 4.303 -0.148 RESID 132 (S): CA 61.022 61.022 60.943 0.079 RESID 132 (S): CB 62.309 62.309 63.285 -0.976 RESID 132 (S): H 8.258 8.258 8.349 -0.091 RESID 133 (L): N 124.754 124.754 123.511 1.243 RESID 133 (L): HA 4.197 4.197 3.989 0.208 RESID 133 (L): CA 57.564 57.564 57.805 -0.241 RESID 133 (L): CB 44.161 44.161 42.008 2.153 RESID 133 (L): H 8.140 8.140 7.525 0.615 RESID 134 (V): N 123.461 123.461 119.394 4.067 RESID 134 (V): HA 3.281 3.281 3.835 -0.554 RESID 134 (V): CA 68.857 68.857 66.405 2.452 RESID 134 (V): CB 30.856 30.856 30.880 -0.024 RESID 134 (V): H 8.718 8.718 8.624 0.094 RESID 135 (A): N 121.739 121.739 120.972 0.767 RESID 135 (A): HA 4.164 4.164 3.958 0.206 RESID 135 (A): CA 54.929 54.929 55.251 -0.322 RESID 135 (A): CB 17.426 17.426 18.285 -0.859 RESID 135 (A): H 7.513 7.513 7.691 -0.178 RESID 136 (Q): N 119.033 119.033 116.809 2.224 RESID 136 (Q): HA 4.076 4.076 4.035 0.041 RESID 136 (Q): CA 59.109 59.109 58.534 0.575 RESID 136 (Q): CB 29.085 29.085 27.942 1.143 RESID 136 (Q): H 8.473 8.473 7.903 0.570 RESID 137 (Q): N 119.734 119.734 116.973 2.761 RESID 137 (Q): HA 3.512 3.512 4.458 -0.946 RESID 137 (Q): CA 59.882 59.882 57.013 2.869 RESID 137 (Q): CB 30.843 30.843 28.239 2.604 RESID 137 (Q): H 7.995 7.995 7.659 0.336 RESID 138 (E): N 121.309 121.309 121.010 0.299 RESID 138 (E): HA 3.935 3.935 4.079 -0.144 RESID 138 (E): CA 58.977 58.977 59.430 -0.453 RESID 138 (E): CB 28.965 28.965 29.824 -0.859 RESID 138 (E): H 8.291 8.291 8.532 -0.241 RESID 139 (K): N 122.121 122.121 120.153 1.968 RESID 139 (K): HA 4.117 4.117 4.044 0.073 RESID 139 (K): CA 58.924 58.924 59.579 -0.655 RESID 139 (K): CB 32.592 32.592 32.547 0.044 RESID 139 (K): H 8.603 8.603 8.336 0.267 RESID 140 (A): N 120.286 120.286 118.351 1.935 RESID 140 (A): HA 4.410 4.410 4.472 -0.062 RESID 140 (A): CA 55.063 55.063 53.695 1.368 RESID 140 (A): CB 18.446 18.446 18.406 0.040 RESID 140 (A): H 8.140 8.140 7.926 0.214 RESID 141 (A): N 116.994 116.994 121.094 -4.100 RESID 141 (A): HA 3.648 3.648 4.271 -0.624 RESID 141 (A): CA 54.515 54.515 53.351 1.164 RESID 141 (A): CB 18.001 18.001 19.900 -1.899 RESID 141 (A): H 7.251 7.251 7.482 -0.231 RESID 142 (A): N 121.272 121.272 122.272 -1.000 RESID 142 (A): HA 4.184 4.184 4.077 0.107 RESID 142 (A): CA 54.657 54.657 54.564 0.093 RESID 142 (A): CB 18.217 18.217 18.721 -0.504 RESID 142 (A): H 7.940 7.940 8.346 -0.406 RESID 143 (D): N 121.599 121.599 117.050 4.549 RESID 143 (D): HA 4.336 4.336 4.541 -0.205 RESID 143 (D): CA 56.975 56.975 54.798 2.177 RESID 143 (D): CB 40.035 40.035 41.103 -1.069 RESID 143 (D): H 9.272 9.272 7.824 1.448 RESID 144 (L): HA 4.111 4.111 3.849 0.262 RESID 144 (L): CA 54.547 54.547 56.128 -1.581 RESID 144 (L): CB 41.055 41.055 38.983 2.072 RESID 145 (Q): N 116.940 116.940 116.802 0.138 RESID 145 (Q): HA 3.752 3.752 4.013 -0.261 RESID 145 (Q): CA 55.823 55.823 57.203 -1.380 RESID 145 (Q): CB 26.132 26.132 28.771 -2.639 RESID 145 (Q): H 7.750 7.750 8.148 -0.398 RESID 146 (L): N 119.399 119.399 117.778 1.621 RESID 146 (L): HA 3.886 3.886 4.509 -0.623 RESID 146 (L): CA 56.313 56.313 55.322 0.991 RESID 146 (L): CB 43.142 43.142 43.136 0.006 RESID 146 (L): H 7.516 7.516 7.467 0.049 RESID 147 (Q): N 123.118 123.118 122.040 1.078 RESID 147 (Q): HA 4.147 4.147 4.174 -0.027 RESID 147 (Q): CA 54.867 54.867 55.443 -0.576 RESID 147 (Q): CB 30.525 30.525 29.904 0.621 RESID 147 (Q): H 8.895 8.895 8.512 0.383 RESID 148 (G): N 106.555 106.555 108.600 -2.045 RESID 148 (G): CA 45.104 45.104 44.616 0.488 RESID 148 (G): H 7.275 7.275 7.714 -0.439 RESID 149 (V): N 110.030 110.030 114.427 -4.397 RESID 149 (V): HA 4.471 4.471 4.481 -0.010 RESID 149 (V): CA 57.637 57.637 58.474 -0.837 RESID 149 (V): CB 34.682 34.682 32.665 2.017 RESID 149 (V): H 8.267 8.267 8.140 0.127 RESID 150 (P): HA 4.810 4.810 4.594 0.216 RESID 150 (P): CA 62.144 62.144 62.648 -0.503 RESID 150 (P): CB 34.926 34.926 32.665 2.261 RESID 151 (A): N 123.567 123.567 121.372 2.195 RESID 151 (A): HA 4.885 4.885 4.580 0.305 RESID 151 (A): CA 51.625 51.625 51.511 0.113 RESID 151 (A): CB 24.847 24.847 22.359 2.488 RESID 151 (A): H 8.249 8.249 8.610 -0.361 RESID 152 (M): N 121.866 121.866 125.991 -4.125 RESID 152 (M): HA 5.724 5.724 5.002 0.722 RESID 152 (M): CA 55.487 55.487 54.423 1.064 RESID 152 (M): CB 36.830 36.830 34.389 2.441 RESID 152 (M): H 8.610 8.610 8.642 -0.032 RESID 153 (Y): N 124.782 124.782 124.812 -0.030 RESID 153 (Y): HA 5.754 5.754 5.001 0.753 RESID 153 (Y): CA 56.208 56.208 59.524 -3.316 RESID 153 (Y): CB 42.990 42.990 39.483 3.507 RESID 153 (Y): H 9.685 9.685 8.834 0.851 RESID 154 (V): N 121.914 121.914 120.634 1.280 RESID 154 (V): CB 34.660 34.660 33.162 1.498 RESID 154 (V): H 9.441 9.441 8.763 0.678 RESID 155 (N): HA 4.739 4.739 4.738 0.001 RESID 155 (N): CA 54.473 54.473 52.759 1.714 RESID 155 (N): CB 37.154 37.154 37.393 -0.239 RESID 156 (G): N 106.059 106.059 109.708 -3.649 RESID 156 (G): CA 46.186 46.186 46.697 -0.511 RESID 156 (G): H 9.354 9.354 8.443 0.911 RESID 157 (K): N 114.357 114.357 124.717 -10.360 RESID 157 (K): HA 4.552 4.552 3.991 0.561 RESID 157 (K): CA 56.755 56.755 57.759 -1.004 RESID 157 (K): CB 36.788 36.788 32.080 4.708 RESID 157 (K): H 7.877 7.877 7.991 -0.114 RESID 158 (Y): N 117.900 117.900 117.410 0.490 RESID 158 (Y): HA 5.864 5.864 5.700 0.164 RESID 158 (Y): CA 54.856 54.856 55.217 -0.361 RESID 158 (Y): CB 42.879 42.879 41.466 1.413 RESID 158 (Y): H 7.876 7.876 7.461 0.415 RESID 159 (Q): N 125.094 125.094 120.891 4.203 RESID 159 (Q): HA 4.753 4.753 5.076 -0.323 RESID 159 (Q): CA 53.406 53.406 53.658 -0.252 RESID 159 (Q): CB 31.849 31.849 33.399 -1.550 RESID 159 (Q): H 9.701 9.701 9.208 0.493 RESID 160 (L): N 131.941 131.941 125.780 6.161 RESID 160 (L): HA 4.011 4.011 4.159 -0.148 RESID 160 (L): CA 53.995 53.995 55.478 -1.483 RESID 160 (L): CB 40.075 40.075 41.093 -1.018 RESID 160 (L): H 8.551 8.551 8.497 0.054 RESID 161 (N): N 118.639 118.639 123.292 -4.653 RESID 161 (N): HA 5.496 5.496 5.133 0.363 RESID 161 (N): CA 49.769 49.769 49.727 0.042 RESID 161 (N): CB 38.911 38.911 39.084 -0.173 RESID 161 (N): H 8.285 8.285 8.167 0.118 RESID 162 (P): HA 4.789 4.789 4.791 -0.002 RESID 162 (P): CA 64.774 64.774 64.829 -0.055 RESID 162 (P): CB 32.178 32.178 32.793 -0.615 RESID 163 (Q): N 116.006 116.006 120.404 -4.398 RESID 163 (Q): HA 4.226 4.226 4.150 0.076 RESID 163 (Q): CA 57.966 57.966 57.827 0.139 RESID 163 (Q): CB 27.976 27.976 28.156 -0.180 RESID 163 (Q): H 8.086 8.086 8.062 0.024 RESID 164 (G): N 107.393 107.393 105.978 1.415 RESID 164 (G): CA 44.603 44.603 44.655 -0.052 RESID 164 (G): H 8.030 8.030 7.917 0.113 RESID 165 (M): N 119.802 119.802 117.708 2.094 RESID 165 (M): HA 4.636 4.636 4.575 0.061 RESID 165 (M): CA 54.567 54.567 55.360 -0.793 RESID 165 (M): CB 34.464 34.464 34.286 0.178 RESID 165 (M): H 7.451 7.451 7.409 0.042 RESID 166 (D): N 121.681 121.681 120.188 1.493 RESID 166 (D): HA 4.633 4.633 4.655 -0.022 RESID 166 (D): CA 54.181 54.181 54.368 -0.187 RESID 166 (D): CB 40.653 40.653 41.398 -0.744 RESID 166 (D): H 8.694 8.694 8.725 -0.031 RESID 167 (T): N 112.609 112.609 117.001 -4.392 RESID 167 (T): HA 4.224 4.224 4.556 -0.332 RESID 167 (T): CA 60.340 60.340 61.655 -1.315 RESID 167 (T): CB 68.416 68.416 68.821 -0.405 RESID 167 (T): H 7.860 7.860 8.509 -0.649 RESID 168 (S): N 118.936 118.936 116.318 2.618 RESID 168 (S): HA 4.158 4.158 4.488 -0.330 RESID 168 (S): CA 60.874 60.874 59.518 1.356 RESID 168 (S): CB 63.123 63.123 63.558 -0.435 RESID 168 (S): H 8.739 8.739 8.565 0.174 RESID 169 (N): N 117.875 117.875 117.309 0.566 RESID 169 (N): HA 4.773 4.773 4.855 -0.082 RESID 169 (N): CA 52.348 52.348 52.975 -0.627 RESID 169 (N): CB 40.692 40.692 39.714 0.978 RESID 169 (N): H 7.341 7.341 8.173 -0.832 RESID 170 (M): N 123.431 123.431 116.629 6.802 RESID 170 (M): HA 4.600 4.600 3.998 0.602 RESID 170 (M): CA 57.233 57.233 58.945 -1.712 RESID 170 (M): CB 32.751 32.751 30.249 2.502 RESID 170 (M): H 9.186 9.186 8.400 0.786 RESID 171 (D): N 120.825 120.825 119.919 0.906 RESID 171 (D): HA 4.493 4.493 4.418 0.075 RESID 171 (D): CA 57.506 57.506 57.865 -0.360 RESID 171 (D): CB 39.788 39.788 41.227 -1.439 RESID 171 (D): H 8.232 8.232 8.261 -0.029 RESID 172 (V): N 122.666 122.666 118.270 4.396 RESID 172 (V): HA 3.778 3.778 3.799 -0.021 RESID 172 (V): CA 65.539 65.539 65.684 -0.145 RESID 172 (V): CB 31.855 31.855 31.335 0.519 RESID 172 (V): H 7.872 7.872 7.924 -0.052 RESID 173 (F): N 121.872 121.872 122.592 -0.720 RESID 173 (F): HA 4.380 4.380 4.427 -0.047 RESID 173 (F): CA 61.464 61.464 61.173 0.291 RESID 173 (F): CB 39.274 39.274 39.152 0.122 RESID 173 (F): H 8.250 8.250 7.695 0.555 RESID 174 (V): N 117.535 117.535 118.851 -1.316 RESID 174 (V): HA 3.043 3.043 3.239 -0.196 RESID 174 (V): CA 66.903 66.903 65.346 1.557 RESID 174 (V): CB 31.371 31.371 30.265 1.107 RESID 174 (V): H 8.138 8.138 7.923 0.215 RESID 175 (A): N 121.129 121.129 122.964 -1.835 RESID 175 (A): HA 4.126 4.126 3.880 0.246 RESID 175 (A): CA 54.768 54.768 55.261 -0.493 RESID 175 (A): CB 18.015 18.015 18.327 -0.312 RESID 175 (A): H 7.396 7.396 8.489 -1.093 RESID 176 (Q): N 120.043 120.043 116.569 3.474 RESID 176 (Q): HA 4.079 4.079 4.298 -0.219 RESID 176 (Q): CA 58.962 58.962 57.967 0.995 RESID 176 (Q): CB 28.049 28.049 29.436 -1.387 RESID 176 (Q): H 8.721 8.721 7.487 1.234 RESID 177 (Y): N 127.981 127.981 122.961 5.020 RESID 177 (Y): HA 3.591 3.591 3.937 -0.346 RESID 177 (Y): CA 61.562 61.562 61.479 0.083 RESID 177 (Y): CB 37.978 37.978 38.000 -0.022 RESID 177 (Y): H 9.002 9.002 8.438 0.564 RESID 178 (A): N 119.796 119.796 118.431 1.365 RESID 178 (A): HA 4.030 4.030 4.018 0.012 RESID 178 (A): CA 55.405 55.405 54.972 0.433 RESID 178 (A): CB 17.969 17.969 18.188 -0.219 RESID 178 (A): H 8.392 8.392 8.354 0.038 RESID 179 (D): N 117.823 117.823 117.973 -0.150 RESID 179 (D): HA 4.419 4.419 4.424 -0.005 RESID 179 (D): CA 57.296 57.296 56.942 0.354 RESID 179 (D): CB 41.803 41.803 40.655 1.148 RESID 179 (D): H 8.379 8.379 7.455 0.924 RESID 180 (T): N 117.846 117.846 116.732 1.114 RESID 180 (T): HA 4.179 4.179 4.044 0.135 RESID 180 (T): CA 67.378 67.378 65.392 1.986 RESID 180 (T): CB 67.733 67.733 68.484 -0.751 RESID 180 (T): H 8.255 8.255 7.728 0.527 RESID 181 (V): N 120.101 120.101 120.846 -0.745 RESID 181 (V): HA 3.181 3.181 3.442 -0.261 RESID 181 (V): CA 67.780 67.780 66.955 0.825 RESID 181 (V): CB 30.931 30.931 31.325 -0.394 RESID 181 (V): H 7.772 7.772 7.576 0.196 RESID 182 (K): N 119.144 119.144 118.286 0.858 RESID 182 (K): HA 3.630 3.630 3.915 -0.285 RESID 182 (K): CA 60.361 60.361 59.153 1.208 RESID 182 (K): CB 32.280 32.280 31.808 0.472 RESID 182 (K): H 7.758 7.758 7.708 0.050 RESID 183 (Q): N 116.269 116.269 118.531 -2.262 RESID 183 (Q): HA 3.985 3.985 4.189 -0.204 RESID 183 (Q): CA 59.283 59.283 58.223 1.060 RESID 183 (Q): CB 29.323 29.323 28.546 0.777 RESID 183 (Q): H 8.114 8.114 7.668 0.446 RESID 184 (L): N 119.688 119.688 119.483 0.205 RESID 184 (L): HA 3.635 3.635 3.782 -0.147 RESID 184 (L): CA 57.041 57.041 57.002 0.040 RESID 184 (L): CB 42.060 42.060 41.779 0.281 RESID 184 (L): H 8.000 8.000 7.761 0.239 RESID 185 (V): N 121.017 121.017 116.248 4.769 RESID 185 (V): HA 3.512 3.512 3.834 -0.322 RESID 185 (V): CA 65.742 65.742 64.685 1.057 RESID 185 (V): CB 31.564 31.564 31.800 -0.237 RESID 185 (V): H 8.494 8.494 7.380 1.114 RESID 186 (E): N 117.535 117.535 115.985 1.550 RESID 186 (E): HA 4.120 4.120 4.371 -0.251 RESID 186 (E): CA 57.159 57.159 56.050 1.109 RESID 186 (E): CB 29.789 29.789 30.032 -0.243 RESID 186 (E): H 7.541 7.541 7.468 0.073 RESID 187 (K): N 121.929 121.929 121.062 0.867 RESID 187 (K): HA 4.126 4.126 4.455 -0.329 RESID 187 (K): CA 57.748 57.748 55.263 2.485 RESID 187 (K): CB 32.718 32.718 32.205 0.513 RESID 187 (K): H 7.358 7.358 7.408 -0.050 N HA C CA CB H RESID 1 (A): 1.360 0.067 ----- -0.589 1.500 0.371 RESID 2 (Q): 2.274 -0.106 ----- -0.439 -2.288 0.342 RESID 3 (I): 1.515 -0.218 ----- 1.127 -0.924 0.216 RESID 4 (T): 2.496 -0.054 ----- -0.242 -0.056 -0.100 RESID 5 (D): 2.619 0.173 ----- 0.242 0.152 -0.020 RESID 6 (G): 2.515 ----- ----- -0.684 ----- 0.156 RESID 7 (K): 1.071 0.125 ----- -0.245 -1.570 0.562 RESID 8 (Q): -0.003 -0.316 ----- 1.627 -2.624 0.622 RESID 9 (Y): -2.186 -0.415 ----- -0.673 -0.223 0.097 RESID 10 (I): 1.662 -0.271 ----- -0.073 0.224 0.219 RESID 11 (T): 6.750 -0.554 ----- 2.101 -1.999 0.963 RESID 12 (L): 3.632 -0.162 ----- -0.123 -1.060 -0.043 RESID 13 (D): -1.313 -0.055 ----- -0.163 -0.547 0.010 RESID 14 (K): -0.730 0.103 ----- -1.454 -0.570 -0.503 RESID 15 (P): ----- 0.057 ----- -0.512 2.610 ----- RESID 16 (I): ----- 0.114 ----- -2.509 -1.769 ----- RESID 17 (A): 3.088 -0.070 ----- -0.035 -0.453 0.096 RESID 18 (G): ----- ----- ----- -0.145 ----- ----- RESID 20 (P): ----- -0.025 ----- 1.078 -0.950 ----- RESID 23 (L): ----- 0.452 ----- -2.003 -0.551 ----- RESID 24 (E): 8.538 0.441 ----- -1.917 1.050 0.857 RESID 25 (F): 0.742 1.147 ----- -0.891 1.213 0.360 RESID 26 (F): 0.201 -0.042 ----- -2.217 0.494 0.752 RESID 27 (S): -3.311 -0.797 ----- -1.416 -0.376 -1.734 RESID 28 (F): 12.164 0.239 ----- 1.831 -0.248 2.371 RESID 29 (Y): 0.130 -0.216 ----- 0.956 1.972 0.525 RESID 30 (C): 3.593 0.245 ----- -2.948 19.760 -0.840 RESID 31 (P): ----- 0.521 ----- 2.459 -0.301 ----- RESID 32 (H): ----- 0.440 ----- -1.250 2.257 ----- RESID 33 (C): -2.755 0.579 ----- -0.123 7.770 0.702 RESID 34 (Y): 2.901 -0.479 ----- -1.609 -0.350 -0.145 RESID 35 (Q): 1.218 -0.105 ----- -0.576 -0.318 -0.430 RESID 36 (F): 4.302 -0.164 ----- 0.263 0.090 0.097 RESID 37 (E): 2.295 -0.152 ----- 2.156 0.448 0.107 RESID 38 (E): -4.696 -0.034 ----- -1.508 -2.028 0.431 RESID 39 (V): -1.702 0.060 ----- 0.106 -0.036 -0.588 RESID 40 (L): -0.646 0.047 ----- -0.736 1.030 0.389 RESID 41 (H): -2.899 0.171 ----- -1.498 -1.141 -0.979 RESID 42 (V): -0.395 -0.369 ----- 1.730 -0.303 0.829 RESID 43 (S): -0.669 -0.111 ----- -0.604 -0.434 0.159 RESID 44 (D): 2.734 -0.219 ----- 1.893 0.094 0.396 RESID 45 (N): 0.256 -0.234 ----- 1.391 0.713 0.226 RESID 46 (V): -0.559 -0.255 ----- 0.315 -0.279 -0.076 RESID 47 (R): -0.134 -0.147 ----- 0.302 0.474 0.737 RESID 48 (Q): -2.031 -0.100 ----- -0.116 0.365 -0.263 RESID 49 (K): 0.121 -0.044 ----- -0.621 -0.115 -0.427 RESID 50 (L): -3.043 0.094 ----- -0.797 -0.695 -0.006 RESID 51 (P): ----- -0.141 ----- 0.114 -1.055 ----- RESID 52 (E): 7.076 -0.082 ----- 0.973 1.601 0.226 RESID 53 (G): 4.857 ----- ----- -0.601 ----- 1.280 RESID 54 (T): 1.572 -0.439 ----- 2.504 -0.989 0.158 RESID 55 (K): 6.818 0.133 ----- -0.943 0.307 0.635 RESID 56 (M): 0.716 0.513 ----- -2.033 1.539 -0.159 RESID 57 (T): 5.246 -0.279 ----- 1.629 -0.407 0.219 RESID 58 (K): 2.238 0.254 ----- -2.362 0.914 0.082 RESID 59 (Y): 2.584 0.715 ----- -4.058 0.176 0.352 RESID 60 (H): 6.373 -0.092 ----- 3.277 -0.244 0.974 RESID 61 (V): -1.745 0.028 ----- -1.644 -2.198 -1.676 RESID 62 (E): ----- -0.349 ----- -1.225 0.776 ----- RESID 63 (F): -8.305 0.170 ----- -1.393 -1.690 -1.867 RESID 64 (L): 1.041 0.233 ----- -0.454 -1.234 -1.027 RESID 65 (G): 1.259 ----- ----- -0.694 ----- 0.128 RESID 66 (P): ----- 0.137 ----- 0.201 -0.296 ----- RESID 67 (L): -4.326 0.685 ----- -0.988 -0.731 -0.453 RESID 68 (G): -0.871 ----- ----- 1.748 ----- -0.411 RESID 69 (K): 3.945 -0.021 ----- 2.519 -0.507 0.509 RESID 70 (D): 4.441 0.169 ----- -0.413 1.490 0.396 RESID 71 (L): -0.428 0.280 ----- -0.624 1.258 0.989 RESID 72 (T): 7.812 0.303 ----- 3.017 0.070 0.036 RESID 73 (Q): 5.997 -0.689 ----- 2.565 -3.664 0.003 RESID 74 (A): -0.523 -0.366 ----- -0.065 0.729 0.650 RESID 75 (W): -0.348 0.391 ----- -1.882 -0.329 1.002 RESID 76 (A): -2.102 0.074 ----- -0.235 2.235 -1.029 RESID 77 (V): 0.815 -0.390 ----- -0.426 -1.768 -0.018 RESID 78 (A): 0.230 -0.149 ----- -0.022 -0.542 0.791 RESID 79 (I): -0.703 0.008 ----- -0.785 0.607 -0.045 RESID 80 (A): 2.474 -0.124 ----- 0.090 -0.720 0.700 RESID 81 (L): -3.630 0.044 ----- -0.061 0.674 0.876 RESID 82 (G): 3.748 ----- ----- 1.136 ----- 0.225 RESID 83 (V): -1.746 0.436 ----- -1.238 -1.645 0.320 RESID 84 (E): 4.137 -0.025 ----- 0.543 0.262 2.111 RESID 85 (D): 1.514 0.186 ----- 0.291 0.103 0.105 RESID 86 (K): 1.606 0.093 ----- 0.245 -0.277 -0.078 RESID 87 (I): -4.509 -0.186 ----- -1.070 2.259 -0.293 RESID 88 (T): 1.132 -0.214 ----- 3.711 -0.659 -0.049 RESID 89 (A): -0.792 0.222 ----- 0.593 -1.474 0.335 RESID 90 (P): ----- 0.095 ----- 0.008 0.184 ----- RESID 91 (M): 1.434 0.229 ----- -1.206 -1.806 0.377 RESID 92 (F): 2.059 0.248 ----- 2.062 1.025 0.828 RESID 93 (E): -2.046 -0.065 ----- -0.099 -0.095 -0.161 RESID 94 (A): 2.815 -0.283 ----- 0.122 -0.474 0.481 RESID 95 (V): -0.011 -0.293 ----- 1.850 -1.185 0.824 RESID 96 (Q): -4.194 0.136 ----- 0.845 0.122 -0.199 RESID 97 (K): -1.924 0.480 ----- -1.540 -0.567 0.445 RESID 98 (T): 1.693 0.026 ----- -0.781 -1.422 0.433 RESID 99 (Q): 0.297 0.078 ----- -0.057 -0.776 -1.163 RESID 100 (T): -3.643 0.197 ----- -3.229 -0.902 0.816 RESID 101 (V): -1.702 0.436 ----- -2.231 0.925 -0.330 RESID 102 (Q): 1.393 -0.001 ----- -0.771 -0.978 1.276 RESID 103 (S): 2.534 0.209 ----- -0.338 1.572 0.181 RESID 104 (V): -2.219 0.207 ----- -0.680 -0.463 0.300 RESID 105 (A): 5.882 -0.015 ----- 0.811 0.425 -0.140 RESID 106 (D): 0.738 -0.349 ----- 0.797 0.366 -0.395 RESID 107 (I): 0.566 -0.616 ----- 1.969 0.483 -0.163 RESID 108 (R): -0.613 -0.782 ----- 0.756 1.314 -0.901 RESID 109 (K): -2.679 -0.188 ----- 0.338 0.785 -0.881 RESID 110 (V): -0.028 -0.057 ----- -0.893 -0.288 -0.298 RESID 111 (F): 0.227 -0.158 ----- -0.464 0.168 -0.189 RESID 112 (V): 1.544 0.687 ----- -1.302 -0.173 -0.028 RESID 113 (D): 2.562 0.022 ----- -0.280 -1.091 0.473 RESID 114 (A): 3.241 0.188 ----- -0.509 -0.542 -0.259 RESID 115 (G): 0.912 ----- ----- 0.551 ----- 0.169 RESID 116 (V): 4.251 -0.163 ----- 0.487 -1.903 0.628 RESID 117 (K): -0.684 -0.058 ----- -0.017 -0.902 0.032 RESID 118 (G): 1.559 ----- ----- 0.537 ----- 0.205 RESID 119 (E): -0.937 0.144 ----- 0.532 -0.261 0.786 RESID 120 (D): 1.770 0.056 ----- 0.858 -2.042 -0.458 RESID 121 (Y): 1.784 -0.343 ----- 0.986 -0.164 0.076 RESID 122 (D): 1.564 0.709 ----- 1.466 -0.802 1.027 RESID 123 (A): 0.062 -0.029 ----- 0.247 -0.851 0.637 RESID 124 (A): -2.147 0.066 ----- -0.362 0.317 -0.284 RESID 125 (W): 2.365 -0.905 ----- 0.886 -0.853 0.466 RESID 126 (N): -2.388 0.050 ----- -0.689 -0.312 -0.749 RESID 127 (S): 0.916 0.287 ----- 2.896 1.179 0.217 RESID 128 (F): ----- -0.030 ----- 1.844 0.889 ----- RESID 129 (V): -0.669 0.026 ----- -0.570 0.737 0.376 RESID 130 (V): 3.627 -0.194 ----- 0.299 -0.064 -0.968 RESID 131 (K): 1.984 -0.161 ----- 0.537 -0.131 0.231 RESID 132 (S): 0.599 -0.148 ----- 0.079 -0.976 -0.091 RESID 133 (L): 1.243 0.208 ----- -0.241 2.153 0.615 RESID 134 (V): 4.067 -0.554 ----- 2.452 -0.024 0.094 RESID 135 (A): 0.767 0.206 ----- -0.322 -0.859 -0.178 RESID 136 (Q): 2.224 0.041 ----- 0.575 1.143 0.570 RESID 137 (Q): 2.761 -0.946 ----- 2.869 2.604 0.336 RESID 138 (E): 0.299 -0.144 ----- -0.453 -0.859 -0.241 RESID 139 (K): 1.968 0.073 ----- -0.655 0.044 0.267 RESID 140 (A): 1.935 -0.062 ----- 1.368 0.040 0.214 RESID 141 (A): -4.100 -0.624 ----- 1.164 -1.899 -0.231 RESID 142 (A): -1.000 0.107 ----- 0.093 -0.504 -0.406 RESID 143 (D): 4.549 -0.205 ----- 2.177 -1.069 1.448 RESID 144 (L): ----- 0.262 ----- -1.581 2.072 ----- RESID 145 (Q): 0.138 -0.261 ----- -1.380 -2.639 -0.398 RESID 146 (L): 1.621 -0.623 ----- 0.991 0.006 0.049 RESID 147 (Q): 1.078 -0.027 ----- -0.576 0.621 0.383 RESID 148 (G): -2.045 ----- ----- 0.488 ----- -0.439 RESID 149 (V): -4.397 -0.010 ----- -0.837 2.017 0.127 RESID 150 (P): ----- 0.216 ----- -0.503 2.261 ----- RESID 151 (A): 2.195 0.305 ----- 0.113 2.488 -0.361 RESID 152 (M): -4.125 0.722 ----- 1.064 2.441 -0.032 RESID 153 (Y): -0.030 0.753 ----- -3.316 3.507 0.851 RESID 154 (V): 1.280 ----- ----- ----- 1.498 0.678 RESID 155 (N): ----- 0.001 ----- 1.714 -0.239 ----- RESID 156 (G): -3.649 ----- ----- -0.511 ----- 0.911 RESID 157 (K): -10.360 0.561 ----- -1.004 4.708 -0.114 RESID 158 (Y): 0.490 0.164 ----- -0.361 1.413 0.415 RESID 159 (Q): 4.203 -0.323 ----- -0.252 -1.550 0.493 RESID 160 (L): 6.161 -0.148 ----- -1.483 -1.018 0.054 RESID 161 (N): -4.653 0.363 ----- 0.042 -0.173 0.118 RESID 162 (P): ----- -0.002 ----- -0.055 -0.615 ----- RESID 163 (Q): -4.398 0.076 ----- 0.139 -0.180 0.024 RESID 164 (G): 1.415 ----- ----- -0.052 ----- 0.113 RESID 165 (M): 2.094 0.061 ----- -0.793 0.178 0.042 RESID 166 (D): 1.493 -0.022 ----- -0.187 -0.744 -0.031 RESID 167 (T): -4.392 -0.332 ----- -1.315 -0.405 -0.649 RESID 168 (S): 2.618 -0.330 ----- 1.356 -0.435 0.174 RESID 169 (N): 0.566 -0.082 ----- -0.627 0.978 -0.832 RESID 170 (M): 6.802 0.602 ----- -1.712 2.502 0.786 RESID 171 (D): 0.906 0.075 ----- -0.360 -1.439 -0.029 RESID 172 (V): 4.396 -0.021 ----- -0.145 0.519 -0.052 RESID 173 (F): -0.720 -0.047 ----- 0.291 0.122 0.555 RESID 174 (V): -1.316 -0.196 ----- 1.557 1.107 0.215 RESID 175 (A): -1.835 0.246 ----- -0.493 -0.312 -1.093 RESID 176 (Q): 3.474 -0.219 ----- 0.995 -1.387 1.234 RESID 177 (Y): 5.020 -0.346 ----- 0.083 -0.022 0.564 RESID 178 (A): 1.365 0.012 ----- 0.433 -0.219 0.038 RESID 179 (D): -0.150 -0.005 ----- 0.354 1.148 0.924 RESID 180 (T): 1.114 0.135 ----- 1.986 -0.751 0.527 RESID 181 (V): -0.745 -0.261 ----- 0.825 -0.394 0.196 RESID 182 (K): 0.858 -0.285 ----- 1.208 0.472 0.050 RESID 183 (Q): -2.262 -0.204 ----- 1.060 0.777 0.446 RESID 184 (L): 0.205 -0.147 ----- 0.040 0.281 0.239 RESID 185 (V): 4.769 -0.322 ----- 1.057 -0.237 1.114 RESID 186 (E): 1.550 -0.251 ----- 1.109 -0.243 0.073 RESID 187 (K): 0.867 -0.329 ----- 2.485 0.513 -0.050 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 168 Average Difference: -0.819 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 195 Average Difference: -0.004 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 184 Average Difference: -0.050 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 2.019 ppm Count: 174 Average Difference: -0.138 +/- 2.020 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 168 Average Difference: -0.154 +/- 0.611 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.529 0.242 RESID 0 (N): CA 53.288 53.288 53.185 0.103 RESID 0 (N): CB 38.921 38.921 38.960 -0.039 RESID 1 (A): N 125.275 125.275 119.705 5.570 RESID 1 (A): HA 4.319 4.319 4.003 0.316 RESID 1 (A): CA 52.033 52.033 53.239 -1.206 RESID 1 (A): CB 19.124 19.124 18.085 1.039 RESID 1 (A): H 8.441 8.441 8.591 -0.150 RESID 2 (Q): N 121.120 121.120 116.964 4.156 RESID 2 (Q): HA 4.479 4.479 4.637 -0.158 RESID 2 (Q): CA 55.413 55.413 55.251 0.162 RESID 2 (Q): CB 29.494 29.494 31.136 -1.642 RESID 2 (Q): H 8.334 8.334 8.295 0.039 RESID 3 (I): N 120.380 120.380 119.654 0.726 RESID 3 (I): HA 4.411 4.411 4.638 -0.227 RESID 3 (I): CA 60.793 60.793 60.143 0.650 RESID 3 (I): CB 39.691 39.691 40.188 -0.497 RESID 3 (I): H 8.197 8.197 7.948 0.249 RESID 4 (T): N 120.223 120.223 116.569 3.654 RESID 4 (T): HA 4.566 4.566 4.599 -0.033 RESID 4 (T): CA 61.500 61.500 61.489 0.011 RESID 4 (T): CB 71.727 71.727 71.561 0.166 RESID 4 (T): H 9.119 9.119 8.270 0.849 RESID 5 (D): N 128.193 128.193 122.015 6.178 RESID 5 (D): HA 3.146 3.146 3.282 -0.136 RESID 5 (D): CA 55.349 55.349 54.633 0.716 RESID 5 (D): CB 41.001 41.001 40.789 0.212 RESID 5 (D): H 8.510 8.510 8.512 -0.002 RESID 6 (G): N 117.400 117.400 112.176 5.224 RESID 6 (G): CA 44.982 44.982 46.195 -1.213 RESID 6 (G): H 8.608 8.608 8.223 0.385 RESID 7 (K): N 122.122 122.122 120.940 1.182 RESID 7 (K): HA 4.602 4.602 4.274 0.328 RESID 7 (K): CA 56.664 56.664 57.720 -1.056 RESID 7 (K): CB 31.763 31.763 33.057 -1.294 RESID 7 (K): H 8.131 8.131 7.308 0.823 RESID 8 (Q): N 115.920 115.920 114.737 1.183 RESID 8 (Q): HA 4.129 4.129 4.662 -0.533 RESID 8 (Q): CA 59.067 59.067 56.311 2.756 RESID 8 (Q): CB 27.086 27.086 30.250 -3.164 RESID 8 (Q): H 8.548 8.548 7.752 0.796 RESID 9 (Y): N 112.118 112.118 114.271 -2.153 RESID 9 (Y): HA 5.118 5.118 5.420 -0.302 RESID 9 (Y): CA 54.738 54.738 55.915 -1.177 RESID 9 (Y): CB 41.177 41.177 41.235 -0.058 RESID 9 (Y): H 7.572 7.572 7.272 0.300 RESID 10 (I): N 119.488 119.488 118.378 1.110 RESID 10 (I): HA 4.581 4.581 4.530 0.051 RESID 10 (I): CA 58.998 58.998 58.539 0.459 RESID 10 (I): CB 42.003 42.003 41.548 0.455 RESID 10 (I): H 9.365 9.365 9.164 0.201 RESID 11 (T): N 126.054 126.054 115.570 10.484 RESID 11 (T): HA 4.837 4.837 5.144 -0.307 RESID 11 (T): CA 63.376 63.376 61.634 1.742 RESID 11 (T): CB 68.487 68.487 69.764 -1.277 RESID 11 (T): H 9.153 9.153 8.200 0.953 RESID 12 (L): N 129.370 129.370 120.782 8.588 RESID 12 (L): HA 4.249 4.249 4.629 -0.380 RESID 12 (L): CA 55.286 55.286 53.982 1.304 RESID 12 (L): CB 41.506 41.506 43.639 -2.133 RESID 12 (L): H 8.636 8.636 8.315 0.321 RESID 13 (D): N 122.179 122.179 120.973 1.206 RESID 13 (D): HA 4.438 4.438 4.500 -0.062 RESID 13 (D): CA 55.724 55.724 56.403 -0.679 RESID 13 (D): CB 40.885 40.885 41.403 -0.518 RESID 13 (D): H 8.494 8.494 8.386 0.108 RESID 14 (K): N 119.361 119.361 119.086 0.275 RESID 14 (K): HA 4.762 4.762 4.671 0.091 RESID 14 (K): CA 52.487 52.487 53.756 -1.269 RESID 14 (K): CB 32.903 32.903 33.512 -0.609 RESID 14 (K): H 7.714 7.714 8.189 -0.475 RESID 15 (P): HA 4.603 4.603 4.525 0.078 RESID 15 (P): CA 62.261 62.261 62.450 -0.189 RESID 15 (P): CB 32.697 32.697 30.559 2.138 RESID 16 (I): HA 4.362 4.362 4.142 0.220 RESID 16 (I): CA 58.576 58.576 59.612 -1.036 RESID 16 (I): CB 38.242 38.242 39.471 -1.229 RESID 17 (A): N 130.287 130.287 127.575 2.712 RESID 17 (A): HA 4.348 4.348 4.254 0.094 RESID 17 (A): CA 52.651 52.651 53.003 -0.352 RESID 17 (A): CB 19.344 19.344 18.609 0.735 RESID 17 (A): H 8.396 8.396 8.441 -0.045 RESID 18 (G): CA 45.218 45.218 44.629 0.589 RESID 20 (P): HA 4.401 4.401 4.270 0.131 RESID 20 (P): CA 63.392 63.392 62.775 0.617 RESID 20 (P): CB 31.678 31.678 30.246 1.432 RESID 23 (L): HA 5.038 5.038 5.273 -0.235 RESID 23 (L): CA 52.966 52.966 53.465 -0.499 RESID 23 (L): CB 46.113 46.113 46.402 -0.289 RESID 24 (E): N 127.720 127.720 120.910 6.810 RESID 24 (E): HA 5.605 5.605 5.631 -0.026 RESID 24 (E): CA 53.438 53.438 53.959 -0.520 RESID 24 (E): CB 33.704 33.704 34.318 -0.614 RESID 24 (E): H 8.973 8.973 8.599 0.374 RESID 25 (F): N 121.108 121.108 120.384 0.724 RESID 25 (F): HA 6.066 6.066 5.698 0.368 RESID 25 (F): CA 55.945 55.945 56.113 -0.168 RESID 25 (F): CB 44.006 44.006 42.987 1.019 RESID 25 (F): H 9.266 9.266 9.240 0.026 RESID 26 (F): N 120.125 120.125 117.191 2.934 RESID 26 (F): HA 4.781 4.781 5.019 -0.238 RESID 26 (F): CA 54.838 54.838 56.683 -1.845 RESID 26 (F): CB 43.604 43.604 41.137 2.467 RESID 26 (F): H 8.957 8.957 8.006 0.951 RESID 27 (S): N 109.643 109.643 113.673 -4.030 RESID 27 (S): HA 3.584 3.584 4.465 -0.881 RESID 27 (S): CA 54.556 54.556 55.370 -0.814 RESID 27 (S): CB 64.711 64.711 65.769 -1.058 RESID 27 (S): H 6.543 6.543 8.254 -1.711 RESID 28 (F): N 132.096 132.096 118.732 13.364 RESID 28 (F): HA 4.367 4.367 4.177 0.190 RESID 28 (F): CA 62.530 62.530 59.414 3.116 RESID 28 (F): CB 38.643 38.643 38.831 -0.188 RESID 28 (F): H 11.199 11.199 7.763 3.436 RESID 29 (Y): N 115.582 115.582 114.181 1.401 RESID 29 (Y): HA 4.369 4.369 4.575 -0.206 RESID 29 (Y): CA 59.845 59.845 58.111 1.734 RESID 29 (Y): CB 39.781 39.781 40.233 -0.452 RESID 29 (Y): H 8.619 8.619 7.722 0.897 RESID 30 (C): N 121.025 121.025 118.345 2.680 RESID 30 (C): HA 5.006 5.006 4.866 0.140 RESID 30 (C): CA 52.459 52.459 54.580 -2.121 RESID 30 (C): CB 46.378 46.378 27.915 18.463 RESID 30 (C): H 7.284 7.284 7.640 -0.356 RESID 31 (P): HA 5.077 5.077 4.479 0.598 RESID 31 (P): CA 65.973 65.973 64.838 1.135 RESID 31 (P): CB 32.208 32.208 32.264 -0.056 RESID 32 (H): HA 4.604 4.604 4.157 0.447 RESID 32 (H): CA 58.447 58.447 60.428 -1.981 RESID 32 (H): CB 30.054 30.054 28.971 1.083 RESID 33 (C): N 117.365 117.365 116.257 1.108 RESID 33 (C): HA 4.539 4.539 4.076 0.463 RESID 33 (C): CA 63.192 63.192 62.766 0.426 RESID 33 (C): CB 33.843 33.843 25.556 8.287 RESID 33 (C): H 8.921 8.921 8.762 0.159 RESID 34 (Y): N 123.491 123.491 120.627 2.864 RESID 34 (Y): HA 2.762 2.762 4.387 -1.625 RESID 34 (Y): CA 60.433 60.433 62.394 -1.961 RESID 34 (Y): CB 37.485 37.485 38.322 -0.837 RESID 34 (Y): H 7.650 7.650 7.633 0.017 RESID 35 (Q): N 118.639 118.639 117.108 1.531 RESID 35 (Q): HA 3.712 3.712 3.923 -0.211 RESID 35 (Q): CA 58.410 58.410 58.741 -0.331 RESID 35 (Q): CB 27.933 27.933 28.206 -0.273 RESID 35 (Q): H 7.641 7.641 7.854 -0.213 RESID 36 (F): N 121.254 121.254 116.456 4.798 RESID 36 (F): HA 4.030 4.030 4.302 -0.272 RESID 36 (F): CA 60.801 60.801 58.706 2.095 RESID 36 (F): CB 38.919 38.919 38.235 0.684 RESID 36 (F): H 8.721 8.721 8.928 -0.207 RESID 37 (E): N 116.279 116.279 115.733 0.546 RESID 37 (E): HA 4.327 4.327 4.350 -0.023 RESID 37 (E): CA 57.784 57.784 55.444 2.340 RESID 37 (E): CB 30.856 30.856 30.399 0.457 RESID 37 (E): H 7.705 7.705 7.337 0.368 RESID 38 (E): N 112.285 112.285 116.370 -4.085 RESID 38 (E): HA 4.006 4.006 3.926 0.080 RESID 38 (E): CA 55.578 55.578 56.843 -1.266 RESID 38 (E): CB 29.783 29.783 31.604 -1.821 RESID 38 (E): H 7.870 7.870 7.578 0.292 RESID 39 (V): N 117.365 117.365 119.611 -2.246 RESID 39 (V): HA 4.008 4.008 3.785 0.223 RESID 39 (V): CA 63.965 63.965 65.372 -1.407 RESID 39 (V): CB 32.360 32.360 32.434 -0.074 RESID 39 (V): H 6.850 6.850 7.389 -0.539 RESID 40 (L): N 116.098 116.098 115.919 0.179 RESID 40 (L): HA 4.093 4.093 4.146 -0.053 RESID 40 (L): CA 55.099 55.099 55.282 -0.183 RESID 40 (L): CB 43.113 43.113 42.208 0.905 RESID 40 (L): H 8.171 8.171 7.876 0.295 RESID 41 (H): N 111.930 111.930 115.528 -3.598 RESID 41 (H): HA 4.506 4.506 4.219 0.287 RESID 41 (H): CA 55.467 55.467 56.838 -1.371 RESID 41 (H): CB 25.603 25.603 26.975 -1.372 RESID 41 (H): H 6.459 6.459 7.393 -0.934 RESID 42 (V): N 120.465 120.465 120.909 -0.444 RESID 42 (V): HA 3.028 3.028 3.366 -0.338 RESID 42 (V): CA 67.972 67.972 66.358 1.614 RESID 42 (V): CB 30.886 30.886 30.531 0.355 RESID 42 (V): H 8.621 8.621 8.146 0.475 RESID 43 (S): N 113.968 113.968 115.807 -1.839 RESID 43 (S): HA 4.002 4.002 3.948 0.054 RESID 43 (S): CA 61.242 61.242 62.258 -1.016 RESID 43 (S): CB 62.565 62.565 62.912 -0.347 RESID 43 (S): H 8.040 8.040 8.125 -0.085 RESID 44 (D): N 121.731 121.731 119.660 2.071 RESID 44 (D): HA 4.414 4.414 4.497 -0.083 RESID 44 (D): CA 57.232 57.232 56.316 0.915 RESID 44 (D): CB 41.032 41.032 40.246 0.786 RESID 44 (D): H 8.215 8.215 8.641 -0.426 RESID 45 (N): N 118.906 118.906 119.167 -0.261 RESID 45 (N): HA 4.272 4.272 4.426 -0.154 RESID 45 (N): CA 57.322 57.322 56.053 1.269 RESID 45 (N): CB 39.627 39.627 38.879 0.748 RESID 45 (N): H 7.860 7.860 7.792 0.068 RESID 46 (V): N 119.934 119.934 120.983 -1.049 RESID 46 (V): HA 3.465 3.465 3.722 -0.257 RESID 46 (V): CA 66.801 66.801 66.421 0.380 RESID 46 (V): CB 31.349 31.349 31.319 0.030 RESID 46 (V): H 8.583 8.583 8.573 0.010 RESID 47 (R): N 119.655 119.655 119.337 0.318 RESID 47 (R): HA 3.821 3.821 4.033 -0.212 RESID 47 (R): CA 59.802 59.802 58.849 0.953 RESID 47 (R): CB 30.338 30.338 29.227 1.111 RESID 47 (R): H 8.522 8.522 8.274 0.248 RESID 48 (Q): N 115.072 115.072 117.084 -2.012 RESID 48 (Q): HA 4.118 4.118 4.232 -0.114 RESID 48 (Q): CA 57.729 57.729 57.414 0.314 RESID 48 (Q): CB 29.010 29.010 28.938 0.072 RESID 48 (Q): H 7.605 7.605 7.715 -0.110 RESID 49 (K): N 116.858 116.858 116.521 0.337 RESID 49 (K): HA 4.422 4.422 4.422 -0.000 RESID 49 (K): CA 54.805 54.805 55.731 -0.926 RESID 49 (K): CB 33.648 33.648 34.457 -0.809 RESID 49 (K): H 7.460 7.460 7.925 -0.465 RESID 50 (L): N 119.786 119.786 123.172 -3.386 RESID 50 (L): HA 4.399 4.399 4.386 0.013 RESID 50 (L): CA 52.928 52.928 53.255 -0.327 RESID 50 (L): CB 40.954 40.954 41.690 -0.736 RESID 50 (L): H 7.215 7.215 7.418 -0.203 RESID 51 (P): HA 4.476 4.476 4.588 -0.112 RESID 51 (P): CA 62.272 62.272 62.074 0.198 RESID 51 (P): CB 31.454 31.454 32.579 -1.125 RESID 52 (E): N 126.400 126.400 121.432 4.968 RESID 52 (E): HA 4.100 4.100 4.249 -0.149 RESID 52 (E): CA 58.115 58.115 56.317 1.798 RESID 52 (E): CB 29.336 29.336 28.241 1.095 RESID 52 (E): H 8.935 8.935 8.777 0.158 RESID 53 (G): N 113.671 113.671 109.565 4.106 RESID 53 (G): CA 44.846 44.846 45.608 -0.763 RESID 53 (G): H 8.948 8.948 8.473 0.475 RESID 54 (T): N 118.129 118.129 117.413 0.716 RESID 54 (T): HA 4.161 4.161 3.990 0.171 RESID 54 (T): CA 63.707 63.707 64.481 -0.774 RESID 54 (T): CB 68.784 68.784 69.151 -0.367 RESID 54 (T): H 7.696 7.696 7.613 0.083 RESID 55 (K): N 129.892 129.892 119.908 9.984 RESID 55 (K): HA 4.375 4.375 4.032 0.343 RESID 55 (K): CA 55.835 55.835 56.901 -1.066 RESID 55 (K): CB 33.448 33.448 32.932 0.516 RESID 55 (K): H 8.757 8.757 8.337 0.420 RESID 56 (M): N 125.391 125.391 124.458 0.933 RESID 56 (M): HA 5.258 5.258 4.329 0.929 RESID 56 (M): CA 54.436 54.436 56.381 -1.945 RESID 56 (M): CB 34.394 34.394 32.743 1.651 RESID 56 (M): H 8.512 8.512 8.696 -0.184 RESID 57 (T): N 124.711 124.711 122.451 2.260 RESID 57 (T): HA 4.390 4.390 4.591 -0.201 RESID 57 (T): CA 61.942 61.942 61.789 0.153 RESID 57 (T): CB 70.952 70.952 70.447 0.505 RESID 57 (T): H 8.830 8.830 8.366 0.464 RESID 58 (K): N 126.113 126.113 127.118 -1.005 RESID 58 (K): HA 5.282 5.282 5.343 -0.061 RESID 58 (K): CA 54.501 54.501 55.302 -0.801 RESID 58 (K): CB 35.417 35.417 35.163 0.254 RESID 58 (K): H 8.739 8.739 9.110 -0.371 RESID 59 (Y): N 127.472 127.472 123.585 3.887 RESID 59 (Y): HA 5.626 5.626 4.933 0.693 RESID 59 (Y): CA 51.825 51.825 55.130 -3.305 RESID 59 (Y): CB 40.685 40.685 41.847 -1.162 RESID 59 (Y): H 9.524 9.524 8.590 0.934 RESID 60 (H): N 123.656 123.656 121.519 2.137 RESID 60 (H): HA 4.384 4.384 4.726 -0.342 RESID 60 (H): CA 55.467 55.467 53.551 1.916 RESID 60 (H): CB 30.819 30.819 32.219 -1.400 RESID 60 (H): H 9.284 9.284 9.300 -0.016 RESID 61 (V): N 112.397 112.397 122.845 -10.448 RESID 61 (V): HA 4.737 4.737 4.574 0.163 RESID 61 (V): CA 58.079 58.079 59.732 -1.653 RESID 61 (V): CB 33.885 33.885 33.980 -0.095 RESID 61 (V): H 6.262 6.262 8.171 -1.909 RESID 62 (E): HA 4.041 4.041 4.596 -0.555 RESID 62 (E): CA 56.328 56.328 57.023 -0.695 RESID 62 (E): CB 29.752 29.752 29.734 0.018 RESID 63 (F): N 111.215 111.215 120.722 -9.507 RESID 63 (F): HA 4.571 4.571 4.399 0.172 RESID 63 (F): CA 57.709 57.709 59.198 -1.489 RESID 63 (F): CB 37.605 37.605 38.700 -1.095 RESID 63 (F): H 6.419 6.419 8.240 -1.821 RESID 64 (L): N 119.701 119.701 120.191 -0.490 RESID 64 (L): HA 4.695 4.695 4.474 0.221 RESID 64 (L): CA 53.812 53.812 54.055 -0.243 RESID 64 (L): CB 44.338 44.338 45.188 -0.850 RESID 64 (L): H 6.396 6.396 7.448 -1.052 RESID 65 (G): N 108.957 108.957 110.103 -1.146 RESID 65 (G): CA 43.178 43.178 43.719 -0.541 RESID 65 (G): H 8.084 8.084 8.160 -0.076 RESID 66 (P): HA 4.411 4.411 4.255 0.156 RESID 66 (P): CA 64.995 64.995 64.718 0.277 RESID 66 (P): CB 31.791 31.791 32.127 -0.336 RESID 67 (L): N 114.479 114.479 118.284 -3.805 RESID 67 (L): HA 5.467 5.467 4.594 0.873 RESID 67 (L): CA 52.893 52.893 54.116 -1.223 RESID 67 (L): CB 40.438 40.438 40.931 -0.493 RESID 67 (L): H 7.484 7.484 8.167 -0.683 RESID 68 (G): N 108.957 108.957 109.201 -0.244 RESID 68 (G): CA 49.507 49.507 47.245 2.262 RESID 68 (G): H 7.659 7.659 8.200 -0.541 RESID 69 (K): N 124.459 124.459 121.264 3.195 RESID 69 (K): HA 4.046 4.046 4.065 -0.019 RESID 69 (K): CA 61.036 61.036 59.277 1.759 RESID 69 (K): CB 31.592 31.592 32.149 -0.557 RESID 69 (K): H 9.149 9.149 8.367 0.782 RESID 70 (D): N 122.631 122.631 119.878 2.753 RESID 70 (D): HA 4.715 4.715 4.447 0.268 RESID 70 (D): CA 57.895 57.895 58.193 -0.298 RESID 70 (D): CB 42.157 42.157 40.308 1.849 RESID 70 (D): H 8.519 8.519 8.307 0.212 RESID 71 (L): N 119.276 119.276 120.335 -1.059 RESID 71 (L): HA 4.237 4.237 3.798 0.439 RESID 71 (L): CA 57.277 57.277 57.989 -0.712 RESID 71 (L): CB 43.077 43.077 40.759 2.318 RESID 71 (L): H 9.421 9.421 8.494 0.927 RESID 72 (T): N 119.204 119.204 115.239 3.965 RESID 72 (T): HA 4.033 4.033 4.203 -0.170 RESID 72 (T): CA 67.403 67.403 67.139 0.263 RESID 72 (T): CB 68.170 68.170 68.456 -0.285 RESID 72 (T): H 7.762 7.762 8.447 -0.685 RESID 73 (Q): N 125.845 125.845 121.625 4.220 RESID 73 (Q): HA 3.663 3.663 3.765 -0.102 RESID 73 (Q): CA 59.403 59.403 58.807 0.596 RESID 73 (Q): CB 25.559 25.559 28.151 -2.592 RESID 73 (Q): H 7.822 7.822 8.165 -0.343 RESID 74 (A): N 123.013 123.013 122.376 0.637 RESID 74 (A): HA 4.133 4.133 4.091 0.042 RESID 74 (A): CA 54.904 54.904 54.975 -0.071 RESID 74 (A): CB 19.150 19.150 18.152 0.998 RESID 74 (A): H 8.966 8.966 8.177 0.789 RESID 75 (W): N 120.717 120.717 120.561 0.156 RESID 75 (W): HA 4.899 4.899 4.483 0.416 RESID 75 (W): CA 59.072 59.072 60.365 -1.293 RESID 75 (W): CB 29.591 29.591 30.023 -0.432 RESID 75 (W): H 8.932 8.932 8.221 0.711 RESID 76 (A): N 119.394 119.394 121.021 -1.627 RESID 76 (A): HA 3.975 3.975 3.902 0.073 RESID 76 (A): CA 54.878 54.878 55.348 -0.470 RESID 76 (A): CB 20.165 20.165 18.017 2.148 RESID 76 (A): H 7.650 7.650 7.925 -0.275 RESID 77 (V): N 119.658 119.658 119.983 -0.325 RESID 77 (V): HA 3.224 3.224 3.563 -0.339 RESID 77 (V): CA 66.908 66.908 66.741 0.167 RESID 77 (V): CB 30.117 30.117 31.365 -1.248 RESID 77 (V): H 8.074 8.074 7.448 0.626 RESID 78 (A): N 121.951 121.951 122.643 -0.692 RESID 78 (A): HA 4.024 4.024 4.101 -0.077 RESID 78 (A): CA 54.841 54.841 55.290 -0.449 RESID 78 (A): CB 17.499 17.499 17.977 -0.478 RESID 78 (A): H 8.421 8.421 7.692 0.729 RESID 79 (I): N 118.384 118.384 117.583 0.801 RESID 79 (I): HA 3.616 3.616 3.781 -0.165 RESID 79 (I): CA 63.984 63.984 64.101 -0.117 RESID 79 (I): CB 38.196 38.196 37.939 0.257 RESID 79 (I): H 8.122 8.122 8.218 -0.096 RESID 80 (A): N 124.708 124.708 121.144 3.564 RESID 80 (A): HA 3.978 3.978 4.113 -0.135 RESID 80 (A): CA 54.915 54.915 54.559 0.356 RESID 80 (A): CB 18.105 18.105 19.074 -0.969 RESID 80 (A): H 8.694 8.694 7.641 1.053 RESID 81 (L): N 114.303 114.303 116.716 -2.413 RESID 81 (L): HA 4.380 4.380 4.441 -0.061 RESID 81 (L): CA 54.582 54.582 54.569 0.013 RESID 81 (L): CB 43.212 43.212 42.520 0.692 RESID 81 (L): H 8.469 8.469 8.006 0.463 RESID 82 (G): N 112.196 112.196 109.026 3.170 RESID 82 (G): CA 46.958 46.958 46.030 0.928 RESID 82 (G): H 7.955 7.955 7.750 0.205 RESID 83 (V): N 109.426 109.426 111.605 -2.179 RESID 83 (V): HA 4.921 4.921 4.493 0.428 RESID 83 (V): CA 59.182 59.182 60.413 -1.231 RESID 83 (V): CB 31.441 31.441 32.818 -1.377 RESID 83 (V): H 8.267 8.267 7.882 0.385 RESID 84 (E): N 127.081 127.081 122.758 4.323 RESID 84 (E): HA 3.584 3.584 3.676 -0.092 RESID 84 (E): CA 61.356 61.356 61.004 0.352 RESID 84 (E): CB 28.970 28.970 28.662 0.308 RESID 84 (E): H 10.566 10.566 8.635 1.931 RESID 85 (D): N 117.467 117.467 116.745 0.722 RESID 85 (D): HA 4.587 4.587 4.435 0.152 RESID 85 (D): CA 56.279 56.279 56.815 -0.536 RESID 85 (D): CB 39.732 39.732 39.948 -0.216 RESID 85 (D): H 8.946 8.946 8.876 0.070 RESID 86 (K): N 119.121 119.121 118.109 1.012 RESID 86 (K): HA 4.419 4.419 4.157 0.262 RESID 86 (K): CA 57.179 57.179 58.422 -1.243 RESID 86 (K): CB 33.426 33.426 33.003 0.423 RESID 86 (K): H 7.745 7.745 7.629 0.116 RESID 87 (I): N 108.193 108.193 111.926 -3.733 RESID 87 (I): HA 4.238 4.238 4.349 -0.111 RESID 87 (I): CA 59.320 59.320 62.091 -2.771 RESID 87 (I): CB 40.000 40.000 38.560 1.440 RESID 87 (I): H 7.343 7.343 7.491 -0.148 RESID 88 (T): N 119.455 119.455 118.278 1.177 RESID 88 (T): HA 4.053 4.053 4.146 -0.093 RESID 88 (T): CA 69.780 69.780 67.831 1.949 RESID 88 (T): CB 68.491 68.491 68.653 -0.162 RESID 88 (T): H 7.746 7.746 8.042 -0.296 RESID 89 (A): N 123.122 123.122 122.846 0.276 RESID 89 (A): HA 4.600 4.600 4.229 0.371 RESID 89 (A): CA 57.291 57.291 56.537 0.754 RESID 89 (A): CB 15.197 15.197 16.645 -1.448 RESID 89 (A): H 9.125 9.125 8.756 0.369 RESID 90 (P): HA 4.416 4.416 4.384 0.032 RESID 90 (P): CA 65.221 65.221 65.154 0.067 RESID 90 (P): CB 31.411 31.411 31.368 0.043 RESID 91 (M): N 119.468 119.468 119.447 0.021 RESID 91 (M): HA 4.370 4.370 4.246 0.124 RESID 91 (M): CA 56.901 56.901 58.681 -1.780 RESID 91 (M): CB 30.059 30.059 32.386 -2.326 RESID 91 (M): H 8.176 8.176 7.728 0.448 RESID 92 (F): N 120.720 120.720 119.031 1.689 RESID 92 (F): HA 4.518 4.518 4.356 0.162 RESID 92 (F): CA 63.883 63.883 60.586 3.297 RESID 92 (F): CB 39.324 39.324 38.364 0.960 RESID 92 (F): H 8.650 8.650 8.517 0.133 RESID 93 (E): N 117.705 117.705 120.977 -3.272 RESID 93 (E): HA 4.066 4.066 4.027 0.039 RESID 93 (E): CA 59.403 59.403 60.021 -0.618 RESID 93 (E): CB 29.642 29.642 29.732 -0.090 RESID 93 (E): H 8.240 8.240 8.542 -0.302 RESID 94 (A): N 123.067 123.067 120.193 2.874 RESID 94 (A): HA 4.451 4.451 4.257 0.194 RESID 94 (A): CA 53.995 53.995 54.799 -0.804 RESID 94 (A): CB 19.003 19.003 18.720 0.283 RESID 94 (A): H 8.431 8.431 8.050 0.381 RESID 95 (V): N 115.582 115.582 115.033 0.549 RESID 95 (V): HA 3.722 3.722 3.757 -0.035 RESID 95 (V): CA 65.804 65.804 64.096 1.708 RESID 95 (V): CB 31.739 31.739 32.630 -0.891 RESID 95 (V): H 8.467 8.467 7.585 0.882 RESID 96 (Q): N 113.295 113.295 117.018 -3.723 RESID 96 (Q): HA 4.551 4.551 4.208 0.343 RESID 96 (Q): CA 58.226 58.226 57.038 1.188 RESID 96 (Q): CB 30.679 30.679 30.023 0.656 RESID 96 (Q): H 8.184 8.184 8.089 0.095 RESID 97 (K): N 118.621 118.621 119.920 -1.299 RESID 97 (K): HA 4.687 4.687 4.061 0.626 RESID 97 (K): CA 57.159 57.159 58.833 -1.674 RESID 97 (K): CB 32.542 32.542 32.914 -0.372 RESID 97 (K): H 8.231 8.231 7.624 0.607 RESID 98 (T): N 110.486 110.486 110.601 -0.115 RESID 98 (T): HA 4.285 4.285 4.315 -0.030 RESID 98 (T): CA 62.420 62.420 62.152 0.268 RESID 98 (T): CB 68.343 68.343 69.968 -1.625 RESID 98 (T): H 8.612 8.612 7.979 0.633 RESID 99 (Q): N 115.751 115.751 117.045 -1.294 RESID 99 (Q): HA 4.185 4.185 4.159 0.026 RESID 99 (Q): CA 56.986 56.986 57.014 -0.028 RESID 99 (Q): CB 25.623 25.623 26.309 -0.686 RESID 99 (Q): H 6.979 6.979 7.748 -0.769 RESID 100 (T): N 108.660 108.660 112.092 -3.432 RESID 100 (T): HA 4.350 4.350 4.111 0.239 RESID 100 (T): CA 61.035 61.035 63.539 -2.504 RESID 100 (T): CB 68.306 68.306 69.106 -0.800 RESID 100 (T): H 8.362 8.362 7.694 0.668 RESID 101 (V): N 121.417 121.417 123.270 -1.853 RESID 101 (V): HA 4.193 4.193 3.798 0.395 RESID 101 (V): CA 61.967 61.967 64.632 -2.665 RESID 101 (V): CB 31.349 31.349 30.827 0.522 RESID 101 (V): H 7.376 7.376 7.931 -0.555 RESID 102 (Q): N 127.472 127.472 125.607 1.865 RESID 102 (Q): HA 4.564 4.564 4.500 0.064 RESID 102 (Q): CA 55.116 55.116 56.043 -0.927 RESID 102 (Q): CB 30.768 30.768 31.179 -0.411 RESID 102 (Q): H 9.583 9.583 8.488 1.095 RESID 103 (S): N 116.698 116.698 113.322 3.376 RESID 103 (S): HA 4.883 4.883 4.619 0.264 RESID 103 (S): CA 56.423 56.423 57.025 -0.602 RESID 103 (S): CB 66.834 66.834 65.610 1.224 RESID 103 (S): H 8.539 8.539 7.714 0.825 RESID 104 (V): N 120.375 120.375 122.492 -2.117 RESID 104 (V): HA 3.740 3.740 3.649 0.091 RESID 104 (V): CA 65.756 65.756 65.730 0.026 RESID 104 (V): CB 30.929 30.929 31.021 -0.092 RESID 104 (V): H 8.929 8.929 8.868 0.061 RESID 105 (A): N 125.255 125.255 121.138 4.117 RESID 105 (A): HA 4.000 4.000 4.026 -0.026 RESID 105 (A): CA 54.906 54.906 54.980 -0.075 RESID 105 (A): CB 18.053 18.053 18.119 -0.066 RESID 105 (A): H 8.099 8.099 8.204 -0.105 RESID 106 (D): N 118.317 118.317 117.556 0.761 RESID 106 (D): HA 4.375 4.375 4.566 -0.191 RESID 106 (D): CA 56.664 56.664 56.148 0.516 RESID 106 (D): CB 42.767 42.767 41.819 0.948 RESID 106 (D): H 7.603 7.603 8.068 -0.465 RESID 107 (I): N 120.210 120.210 119.663 0.547 RESID 107 (I): HA 3.331 3.331 3.942 -0.611 RESID 107 (I): CA 65.609 65.609 64.386 1.223 RESID 107 (I): CB 37.890 37.890 38.112 -0.222 RESID 107 (I): H 7.342 7.342 7.038 0.304 RESID 108 (R): N 119.234 119.234 119.002 0.232 RESID 108 (R): HA 2.797 2.797 3.250 -0.453 RESID 108 (R): CA 58.656 58.656 58.914 -0.258 RESID 108 (R): CB 29.842 29.842 28.863 0.979 RESID 108 (R): H 6.677 6.677 8.280 -1.603 RESID 109 (K): N 117.662 117.662 120.614 -2.952 RESID 109 (K): HA 3.846 3.846 3.988 -0.142 RESID 109 (K): CA 59.219 59.219 59.502 -0.283 RESID 109 (K): CB 31.974 31.974 32.152 -0.178 RESID 109 (K): H 7.164 7.164 7.457 -0.293 RESID 110 (V): N 118.257 118.257 118.976 -0.719 RESID 110 (V): HA 3.641 3.641 3.689 -0.048 RESID 110 (V): CA 66.062 66.062 66.442 -0.380 RESID 110 (V): CB 31.224 31.224 31.436 -0.212 RESID 110 (V): H 7.269 7.269 7.480 -0.211 RESID 111 (F): N 118.699 118.699 117.616 1.083 RESID 111 (F): HA 3.910 3.910 4.158 -0.248 RESID 111 (F): CA 61.480 61.480 62.838 -1.358 RESID 111 (F): CB 38.423 38.423 38.219 0.203 RESID 111 (F): H 7.411 7.411 7.850 -0.439 RESID 112 (V): N 121.527 121.527 120.400 1.127 RESID 112 (V): HA 4.611 4.611 3.947 0.664 RESID 112 (V): CA 64.719 64.719 65.837 -1.118 RESID 112 (V): CB 31.371 31.371 31.537 -0.166 RESID 112 (V): H 8.424 8.424 7.656 0.768 RESID 113 (D): N 124.032 124.032 121.677 2.355 RESID 113 (D): HA 4.447 4.447 4.450 -0.003 RESID 113 (D): CA 56.678 56.678 56.902 -0.224 RESID 113 (D): CB 39.280 39.280 40.407 -1.127 RESID 113 (D): H 9.048 9.048 8.570 0.478 RESID 114 (A): N 121.399 121.399 119.196 2.203 RESID 114 (A): HA 4.467 4.467 4.309 0.158 RESID 114 (A): CA 51.878 51.878 52.363 -0.485 RESID 114 (A): CB 18.613 18.613 19.171 -0.558 RESID 114 (A): H 7.505 7.505 8.019 -0.514 RESID 115 (G): N 105.755 105.755 106.325 -0.570 RESID 115 (G): CA 45.103 45.103 44.729 0.374 RESID 115 (G): H 7.895 7.895 7.795 0.100 RESID 116 (V): N 124.542 124.542 120.585 3.957 RESID 116 (V): HA 4.020 4.020 4.320 -0.300 RESID 116 (V): CA 61.601 61.601 60.518 1.083 RESID 116 (V): CB 31.739 31.739 33.866 -2.127 RESID 116 (V): H 8.095 8.095 7.901 0.194 RESID 117 (K): N 128.363 128.363 126.343 2.020 RESID 117 (K): HA 4.183 4.183 4.254 -0.071 RESID 117 (K): CA 57.085 57.085 57.222 -0.138 RESID 117 (K): CB 31.812 31.812 33.279 -1.467 RESID 117 (K): H 9.102 9.102 8.989 0.113 RESID 118 (G): N 116.049 116.049 114.198 1.851 RESID 118 (G): CA 47.668 47.668 46.990 0.678 RESID 118 (G): H 9.300 9.300 9.087 0.213 RESID 119 (E): N 118.512 118.512 119.880 -1.368 RESID 119 (E): HA 4.226 4.226 4.162 0.064 RESID 119 (E): CA 59.523 59.523 59.127 0.396 RESID 119 (E): CB 28.813 28.813 29.296 -0.483 RESID 119 (E): H 9.501 9.501 8.717 0.784 RESID 120 (D): N 121.262 121.262 119.627 1.635 RESID 120 (D): HA 4.579 4.579 4.500 0.079 RESID 120 (D): CA 56.559 56.559 56.967 -0.408 RESID 120 (D): CB 39.632 39.632 41.040 -1.408 RESID 120 (D): H 7.088 7.088 7.466 -0.378 RESID 121 (Y): N 123.619 123.619 120.921 2.698 RESID 121 (Y): HA 3.722 3.722 4.070 -0.348 RESID 121 (Y): CA 62.151 62.151 62.393 -0.242 RESID 121 (Y): CB 38.002 38.002 38.655 -0.653 RESID 121 (Y): H 7.986 7.986 8.596 -0.610 RESID 122 (D): N 119.702 119.702 118.255 1.447 RESID 122 (D): HA 4.254 4.254 4.556 -0.302 RESID 122 (D): CA 57.122 57.122 56.013 1.109 RESID 122 (D): CB 39.611 39.611 40.935 -1.324 RESID 122 (D): H 8.812 8.812 8.018 0.794 RESID 123 (A): N 121.138 121.138 121.530 -0.392 RESID 123 (A): HA 4.226 4.226 4.346 -0.120 RESID 123 (A): CA 54.230 54.230 54.444 -0.214 RESID 123 (A): CB 18.126 18.126 19.006 -0.880 RESID 123 (A): H 7.696 7.696 7.811 -0.115 RESID 124 (A): N 120.299 120.299 122.511 -2.212 RESID 124 (A): HA 4.106 4.106 4.049 0.057 RESID 124 (A): CA 54.326 54.326 54.838 -0.512 RESID 124 (A): CB 18.565 18.565 18.136 0.429 RESID 124 (A): H 7.935 7.935 8.307 -0.372 RESID 125 (W): N 121.357 121.357 119.942 1.415 RESID 125 (W): HA 3.476 3.476 4.179 -0.703 RESID 125 (W): CA 61.463 61.463 60.580 0.883 RESID 125 (W): CB 28.377 28.377 29.330 -0.953 RESID 125 (W): H 8.948 8.948 8.440 0.508 RESID 126 (N): N 110.817 110.817 112.648 -1.831 RESID 126 (N): HA 4.843 4.843 4.679 0.164 RESID 126 (N): CA 52.522 52.522 52.505 0.017 RESID 126 (N): CB 40.070 40.070 39.556 0.514 RESID 126 (N): H 7.024 7.024 7.876 -0.852 RESID 127 (S): N 116.650 116.650 115.854 0.796 RESID 127 (S): HA 4.472 4.472 4.497 -0.025 RESID 127 (S): CA 58.535 58.535 57.369 1.166 RESID 127 (S): CB 65.513 65.513 64.452 1.061 RESID 127 (S): H 7.831 7.831 7.772 0.059 RESID 128 (F): HA 4.278 4.278 4.248 0.030 RESID 128 (F): CA 61.055 61.055 60.836 0.220 RESID 128 (F): CB 38.368 38.368 39.175 -0.807 RESID 129 (V): N 120.058 120.058 118.677 1.381 RESID 129 (V): HA 3.714 3.714 3.716 -0.002 RESID 129 (V): CA 65.672 65.672 66.600 -0.928 RESID 129 (V): CB 31.778 31.778 31.094 0.684 RESID 129 (V): H 8.340 8.340 7.569 0.771 RESID 130 (V): N 122.552 122.552 119.342 3.210 RESID 130 (V): HA 3.511 3.511 3.623 -0.112 RESID 130 (V): CA 66.834 66.834 65.976 0.858 RESID 130 (V): CB 31.224 31.224 30.824 0.400 RESID 130 (V): H 7.163 7.163 7.746 -0.583 RESID 131 (K): N 122.079 122.079 120.203 1.876 RESID 131 (K): HA 3.756 3.756 3.757 -0.001 RESID 131 (K): CA 59.734 59.734 59.264 0.470 RESID 131 (K): CB 31.518 31.518 31.163 0.354 RESID 131 (K): H 7.852 7.852 7.499 0.353 RESID 132 (S): N 115.836 115.836 115.019 0.817 RESID 132 (S): HA 4.155 4.155 4.096 0.059 RESID 132 (S): CA 61.022 61.022 61.406 -0.384 RESID 132 (S): CB 62.309 62.309 62.803 -0.494 RESID 132 (S): H 8.258 8.258 7.653 0.605 RESID 133 (L): N 124.754 124.754 122.017 2.737 RESID 133 (L): HA 4.197 4.197 3.968 0.229 RESID 133 (L): CA 57.564 57.564 57.603 -0.039 RESID 133 (L): CB 44.161 44.161 41.908 2.252 RESID 133 (L): H 8.140 8.140 7.523 0.617 RESID 134 (V): N 123.461 123.461 120.309 3.152 RESID 134 (V): HA 3.281 3.281 3.387 -0.106 RESID 134 (V): CA 68.857 68.857 67.048 1.809 RESID 134 (V): CB 30.856 30.856 31.509 -0.653 RESID 134 (V): H 8.718 8.718 8.440 0.278 RESID 135 (A): N 121.739 121.739 120.562 1.177 RESID 135 (A): HA 4.164 4.164 3.873 0.291 RESID 135 (A): CA 54.929 54.929 55.081 -0.152 RESID 135 (A): CB 17.426 17.426 18.030 -0.604 RESID 135 (A): H 7.513 7.513 8.166 -0.653 RESID 136 (Q): N 119.033 119.033 118.072 0.961 RESID 136 (Q): HA 4.076 4.076 3.922 0.154 RESID 136 (Q): CA 59.109 59.109 59.416 -0.307 RESID 136 (Q): CB 29.085 29.085 28.441 0.644 RESID 136 (Q): H 8.473 8.473 8.607 -0.134 RESID 137 (Q): N 119.734 119.734 118.514 1.220 RESID 137 (Q): HA 3.512 3.512 4.100 -0.588 RESID 137 (Q): CA 59.882 59.882 58.533 1.349 RESID 137 (Q): CB 30.843 30.843 28.523 2.320 RESID 137 (Q): H 7.995 7.995 7.717 0.278 RESID 138 (E): N 121.309 121.309 120.129 1.180 RESID 138 (E): HA 3.935 3.935 3.997 -0.062 RESID 138 (E): CA 58.977 58.977 59.376 -0.399 RESID 138 (E): CB 28.965 28.965 29.489 -0.524 RESID 138 (E): H 8.291 8.291 8.570 -0.279 RESID 139 (K): N 122.121 122.121 120.275 1.846 RESID 139 (K): HA 4.117 4.117 3.971 0.146 RESID 139 (K): CA 58.924 58.924 59.605 -0.681 RESID 139 (K): CB 32.592 32.592 32.484 0.108 RESID 139 (K): H 8.603 8.603 8.064 0.539 RESID 140 (A): N 120.286 120.286 118.823 1.463 RESID 140 (A): HA 4.410 4.410 4.670 -0.260 RESID 140 (A): CA 55.063 55.063 54.013 1.050 RESID 140 (A): CB 18.446 18.446 18.856 -0.410 RESID 140 (A): H 8.140 8.140 8.292 -0.152 RESID 141 (A): N 116.994 116.994 119.031 -2.037 RESID 141 (A): HA 3.648 3.648 4.333 -0.685 RESID 141 (A): CA 54.515 54.515 52.410 2.106 RESID 141 (A): CB 18.001 18.001 20.101 -2.100 RESID 141 (A): H 7.251 7.251 7.606 -0.355 RESID 142 (A): N 121.272 121.272 122.707 -1.435 RESID 142 (A): HA 4.184 4.184 4.183 0.001 RESID 142 (A): CA 54.657 54.657 54.378 0.279 RESID 142 (A): CB 18.217 18.217 18.961 -0.744 RESID 142 (A): H 7.940 7.940 8.268 -0.328 RESID 143 (D): N 121.599 121.599 117.581 4.018 RESID 143 (D): HA 4.336 4.336 4.577 -0.241 RESID 143 (D): CA 56.975 56.975 54.766 2.209 RESID 143 (D): CB 40.035 40.035 41.178 -1.143 RESID 143 (D): H 9.272 9.272 8.120 1.152 RESID 144 (L): HA 4.111 4.111 3.822 0.289 RESID 144 (L): CA 54.547 54.547 55.720 -1.173 RESID 144 (L): CB 41.055 41.055 39.242 1.813 RESID 145 (Q): N 116.940 116.940 116.732 0.208 RESID 145 (Q): HA 3.752 3.752 4.100 -0.348 RESID 145 (Q): CA 55.823 55.823 56.491 -0.668 RESID 145 (Q): CB 26.132 26.132 29.141 -3.009 RESID 145 (Q): H 7.750 7.750 8.067 -0.317 RESID 146 (L): N 119.399 119.399 119.673 -0.274 RESID 146 (L): HA 3.886 3.886 4.640 -0.754 RESID 146 (L): CA 56.313 56.313 55.248 1.065 RESID 146 (L): CB 43.142 43.142 42.632 0.510 RESID 146 (L): H 7.516 7.516 7.585 -0.069 RESID 147 (Q): N 123.118 123.118 122.889 0.229 RESID 147 (Q): HA 4.147 4.147 4.298 -0.151 RESID 147 (Q): CA 54.867 54.867 55.303 -0.436 RESID 147 (Q): CB 30.525 30.525 29.606 0.919 RESID 147 (Q): H 8.895 8.895 8.486 0.409 RESID 148 (G): N 106.555 106.555 109.007 -2.452 RESID 148 (G): CA 45.104 45.104 44.755 0.349 RESID 148 (G): H 7.275 7.275 7.821 -0.546 RESID 149 (V): N 110.030 110.030 116.635 -6.605 RESID 149 (V): HA 4.471 4.471 4.542 -0.071 RESID 149 (V): CA 57.637 57.637 58.746 -1.109 RESID 149 (V): CB 34.682 34.682 32.220 2.462 RESID 149 (V): H 8.267 8.267 8.166 0.101 RESID 150 (P): HA 4.810 4.810 4.882 -0.072 RESID 150 (P): CA 62.144 62.144 62.572 -0.428 RESID 150 (P): CB 34.926 34.926 32.557 2.369 RESID 151 (A): N 123.567 123.567 124.596 -1.029 RESID 151 (A): HA 4.885 4.885 4.837 0.048 RESID 151 (A): CA 51.625 51.625 51.533 0.092 RESID 151 (A): CB 24.847 24.847 22.651 2.196 RESID 151 (A): H 8.249 8.249 9.109 -0.860 RESID 152 (M): N 121.866 121.866 124.904 -3.038 RESID 152 (M): HA 5.724 5.724 5.343 0.381 RESID 152 (M): CA 55.487 55.487 54.709 0.778 RESID 152 (M): CB 36.830 36.830 35.755 1.075 RESID 152 (M): H 8.610 8.610 8.583 0.027 RESID 153 (Y): N 124.782 124.782 124.366 0.416 RESID 153 (Y): HA 5.754 5.754 5.437 0.317 RESID 153 (Y): CA 56.208 56.208 56.938 -0.730 RESID 153 (Y): CB 42.990 42.990 41.008 1.982 RESID 153 (Y): H 9.685 9.685 9.132 0.553 RESID 154 (V): N 121.914 121.914 118.990 2.924 RESID 154 (V): CB 34.660 34.660 36.081 -1.421 RESID 154 (V): H 9.441 9.441 9.076 0.365 RESID 155 (N): HA 4.739 4.739 4.349 0.390 RESID 155 (N): CA 54.473 54.473 53.832 0.641 RESID 155 (N): CB 37.154 37.154 37.934 -0.780 RESID 156 (G): N 106.059 106.059 104.566 1.493 RESID 156 (G): CA 46.186 46.186 46.161 0.025 RESID 156 (G): H 9.354 9.354 8.157 1.197 RESID 157 (K): N 114.357 114.357 114.669 -0.312 RESID 157 (K): HA 4.552 4.552 4.408 0.144 RESID 157 (K): CA 56.755 56.755 55.959 0.796 RESID 157 (K): CB 36.788 36.788 34.528 2.260 RESID 157 (K): H 7.877 7.877 7.943 -0.066 RESID 158 (Y): N 117.900 117.900 119.095 -1.195 RESID 158 (Y): HA 5.864 5.864 5.500 0.364 RESID 158 (Y): CA 54.856 54.856 56.198 -1.342 RESID 158 (Y): CB 42.879 42.879 42.288 0.591 RESID 158 (Y): H 7.876 7.876 8.167 -0.291 RESID 159 (Q): N 125.094 125.094 120.696 4.398 RESID 159 (Q): HA 4.753 4.753 5.094 -0.341 RESID 159 (Q): CA 53.406 53.406 53.669 -0.263 RESID 159 (Q): CB 31.849 31.849 33.092 -1.242 RESID 159 (Q): H 9.701 9.701 9.287 0.414 RESID 160 (L): N 131.941 131.941 125.785 6.156 RESID 160 (L): HA 4.011 4.011 4.205 -0.194 RESID 160 (L): CA 53.995 53.995 54.909 -0.914 RESID 160 (L): CB 40.075 40.075 40.943 -0.868 RESID 160 (L): H 8.551 8.551 8.185 0.366 RESID 161 (N): N 118.639 118.639 124.245 -5.606 RESID 161 (N): HA 5.496 5.496 5.100 0.396 RESID 161 (N): CA 49.769 49.769 49.812 -0.043 RESID 161 (N): CB 38.911 38.911 39.383 -0.472 RESID 161 (N): H 8.285 8.285 8.024 0.261 RESID 162 (P): HA 4.789 4.789 4.784 0.005 RESID 162 (P): CA 64.774 64.774 64.862 -0.088 RESID 162 (P): CB 32.178 32.178 32.976 -0.798 RESID 163 (Q): N 116.006 116.006 118.905 -2.899 RESID 163 (Q): HA 4.226 4.226 4.144 0.082 RESID 163 (Q): CA 57.966 57.966 58.437 -0.471 RESID 163 (Q): CB 27.976 27.976 28.341 -0.365 RESID 163 (Q): H 8.086 8.086 8.168 -0.082 RESID 164 (G): N 107.393 107.393 104.666 2.727 RESID 164 (G): CA 44.603 44.603 44.636 -0.034 RESID 164 (G): H 8.030 8.030 8.250 -0.220 RESID 165 (M): N 119.802 119.802 119.317 0.485 RESID 165 (M): HA 4.636 4.636 4.460 0.176 RESID 165 (M): CA 54.567 54.567 55.846 -1.279 RESID 165 (M): CB 34.464 34.464 33.849 0.615 RESID 165 (M): H 7.451 7.451 7.392 0.059 RESID 166 (D): N 121.681 121.681 119.791 1.890 RESID 166 (D): HA 4.633 4.633 4.617 0.016 RESID 166 (D): CA 54.181 54.181 55.022 -0.841 RESID 166 (D): CB 40.653 40.653 41.890 -1.237 RESID 166 (D): H 8.694 8.694 8.686 0.008 RESID 167 (T): N 112.609 112.609 115.106 -2.497 RESID 167 (T): HA 4.224 4.224 4.640 -0.416 RESID 167 (T): CA 60.340 60.340 61.076 -0.736 RESID 167 (T): CB 68.416 68.416 68.335 0.081 RESID 167 (T): H 7.860 7.860 8.454 -0.594 RESID 168 (S): N 118.936 118.936 115.959 2.977 RESID 168 (S): HA 4.158 4.158 4.563 -0.405 RESID 168 (S): CA 60.874 60.874 58.605 2.269 RESID 168 (S): CB 63.123 63.123 64.260 -1.137 RESID 168 (S): H 8.739 8.739 8.311 0.428 RESID 169 (N): N 117.875 117.875 118.630 -0.755 RESID 169 (N): HA 4.773 4.773 4.852 -0.079 RESID 169 (N): CA 52.348 52.348 53.123 -0.775 RESID 169 (N): CB 40.692 40.692 39.599 1.093 RESID 169 (N): H 7.341 7.341 8.323 -0.982 RESID 170 (M): N 123.431 123.431 116.978 6.453 RESID 170 (M): HA 4.600 4.600 4.022 0.578 RESID 170 (M): CA 57.233 57.233 58.537 -1.304 RESID 170 (M): CB 32.751 32.751 30.414 2.337 RESID 170 (M): H 9.186 9.186 8.172 1.014 RESID 171 (D): N 120.825 120.825 120.410 0.415 RESID 171 (D): HA 4.493 4.493 4.331 0.162 RESID 171 (D): CA 57.506 57.506 58.203 -0.697 RESID 171 (D): CB 39.788 39.788 41.162 -1.374 RESID 171 (D): H 8.232 8.232 8.261 -0.029 RESID 172 (V): N 122.666 122.666 117.993 4.673 RESID 172 (V): HA 3.778 3.778 3.811 -0.033 RESID 172 (V): CA 65.539 65.539 65.516 0.023 RESID 172 (V): CB 31.855 31.855 31.396 0.459 RESID 172 (V): H 7.872 7.872 7.938 -0.066 RESID 173 (F): N 121.872 121.872 122.670 -0.798 RESID 173 (F): HA 4.380 4.380 4.407 -0.027 RESID 173 (F): CA 61.464 61.464 61.043 0.421 RESID 173 (F): CB 39.274 39.274 39.020 0.254 RESID 173 (F): H 8.250 8.250 7.688 0.562 RESID 174 (V): N 117.535 117.535 118.468 -0.933 RESID 174 (V): HA 3.043 3.043 3.221 -0.178 RESID 174 (V): CA 66.903 66.903 64.594 2.309 RESID 174 (V): CB 31.371 31.371 30.149 1.222 RESID 174 (V): H 8.138 8.138 7.463 0.675 RESID 175 (A): N 121.129 121.129 123.438 -2.309 RESID 175 (A): HA 4.126 4.126 3.844 0.282 RESID 175 (A): CA 54.768 54.768 55.419 -0.650 RESID 175 (A): CB 18.015 18.015 18.270 -0.255 RESID 175 (A): H 7.396 7.396 8.472 -1.076 RESID 176 (Q): N 120.043 120.043 117.266 2.777 RESID 176 (Q): HA 4.079 4.079 4.031 0.048 RESID 176 (Q): CA 58.962 58.962 58.355 0.608 RESID 176 (Q): CB 28.049 28.049 29.202 -1.153 RESID 176 (Q): H 8.721 8.721 7.571 1.150 RESID 177 (Y): N 127.981 127.981 122.643 5.338 RESID 177 (Y): HA 3.591 3.591 3.942 -0.351 RESID 177 (Y): CA 61.562 61.562 61.567 -0.005 RESID 177 (Y): CB 37.978 37.978 37.959 0.019 RESID 177 (Y): H 9.002 9.002 8.394 0.608 RESID 178 (A): N 119.796 119.796 118.733 1.063 RESID 178 (A): HA 4.030 4.030 3.938 0.092 RESID 178 (A): CA 55.405 55.405 55.123 0.282 RESID 178 (A): CB 17.969 17.969 18.009 -0.040 RESID 178 (A): H 8.392 8.392 8.267 0.125 RESID 179 (D): N 117.823 117.823 118.157 -0.334 RESID 179 (D): HA 4.419 4.419 4.388 0.032 RESID 179 (D): CA 57.296 57.296 56.745 0.551 RESID 179 (D): CB 41.803 41.803 40.500 1.303 RESID 179 (D): H 8.379 8.379 7.346 1.033 RESID 180 (T): N 117.846 117.846 116.207 1.639 RESID 180 (T): HA 4.179 4.179 4.047 0.132 RESID 180 (T): CA 67.378 67.378 65.943 1.435 RESID 180 (T): CB 67.733 67.733 68.543 -0.810 RESID 180 (T): H 8.255 8.255 7.860 0.395 RESID 181 (V): N 120.101 120.101 121.346 -1.245 RESID 181 (V): HA 3.181 3.181 3.472 -0.291 RESID 181 (V): CA 67.780 67.780 66.632 1.148 RESID 181 (V): CB 30.931 30.931 31.431 -0.500 RESID 181 (V): H 7.772 7.772 7.971 -0.199 RESID 182 (K): N 119.144 119.144 118.103 1.041 RESID 182 (K): HA 3.630 3.630 4.108 -0.478 RESID 182 (K): CA 60.361 60.361 58.538 1.823 RESID 182 (K): CB 32.280 32.280 32.369 -0.089 RESID 182 (K): H 7.758 7.758 7.718 0.040 RESID 183 (Q): N 116.269 116.269 120.281 -4.012 RESID 183 (Q): HA 3.985 3.985 3.936 0.049 RESID 183 (Q): CA 59.283 59.283 58.816 0.467 RESID 183 (Q): CB 29.323 29.323 28.629 0.694 RESID 183 (Q): H 8.114 8.114 7.946 0.168 RESID 184 (L): N 119.688 119.688 117.256 2.432 RESID 184 (L): HA 3.635 3.635 3.772 -0.137 RESID 184 (L): CA 57.041 57.041 56.684 0.358 RESID 184 (L): CB 42.060 42.060 41.736 0.324 RESID 184 (L): H 8.000 8.000 7.982 0.018 RESID 185 (V): N 121.017 121.017 115.245 5.772 RESID 185 (V): HA 3.512 3.512 3.803 -0.291 RESID 185 (V): CA 65.742 65.742 65.237 0.505 RESID 185 (V): CB 31.564 31.564 31.932 -0.368 RESID 185 (V): H 8.494 8.494 7.417 1.077 RESID 186 (E): N 117.535 117.535 118.241 -0.706 RESID 186 (E): HA 4.120 4.120 4.275 -0.155 RESID 186 (E): CA 57.159 57.159 57.878 -0.719 RESID 186 (E): CB 29.789 29.789 29.664 0.125 RESID 186 (E): H 7.541 7.541 7.604 -0.063 RESID 187 (K): N 121.929 121.929 121.296 0.633 RESID 187 (K): HA 4.126 4.126 4.421 -0.295 RESID 187 (K): CA 57.748 57.748 54.734 3.014 RESID 187 (K): CB 32.718 32.718 31.049 1.669 RESID 187 (K): H 7.358 7.358 7.512 -0.154 N HA C CA CB H RESID 1 (A): 5.570 0.316 ----- -1.206 1.039 -0.150 RESID 2 (Q): 4.156 -0.158 ----- 0.162 -1.642 0.039 RESID 3 (I): 0.726 -0.227 ----- 0.650 -0.497 0.249 RESID 4 (T): 3.654 -0.033 ----- 0.011 0.166 0.849 RESID 5 (D): 6.178 -0.136 ----- 0.716 0.212 -0.002 RESID 6 (G): 5.224 ----- ----- -1.213 ----- 0.385 RESID 7 (K): 1.182 0.328 ----- -1.056 -1.294 0.823 RESID 8 (Q): 1.183 -0.533 ----- 2.756 -3.164 0.796 RESID 9 (Y): -2.153 -0.302 ----- -1.177 -0.058 0.300 RESID 10 (I): 1.110 0.051 ----- 0.459 0.455 0.201 RESID 11 (T): 10.484 -0.307 ----- 1.742 -1.277 0.953 RESID 12 (L): 8.588 -0.380 ----- 1.304 -2.133 0.321 RESID 13 (D): 1.206 -0.062 ----- -0.679 -0.518 0.108 RESID 14 (K): 0.275 0.091 ----- -1.269 -0.609 -0.475 RESID 15 (P): ----- 0.078 ----- -0.189 2.138 ----- RESID 16 (I): ----- 0.220 ----- -1.036 -1.229 ----- RESID 17 (A): 2.712 0.094 ----- -0.352 0.735 -0.045 RESID 18 (G): ----- ----- ----- 0.589 ----- ----- RESID 20 (P): ----- 0.131 ----- 0.617 1.432 ----- RESID 23 (L): ----- -0.235 ----- -0.499 -0.289 ----- RESID 24 (E): 6.810 -0.026 ----- -0.520 -0.614 0.374 RESID 25 (F): 0.724 0.368 ----- -0.168 1.019 0.026 RESID 26 (F): 2.934 -0.238 ----- -1.845 2.467 0.951 RESID 27 (S): -4.030 -0.881 ----- -0.814 -1.058 -1.711 RESID 28 (F): 13.364 0.190 ----- 3.116 -0.188 3.436 RESID 29 (Y): 1.401 -0.206 ----- 1.734 -0.452 0.897 RESID 30 (C): 2.680 0.140 ----- -2.121 18.463 -0.356 RESID 31 (P): ----- 0.598 ----- 1.135 -0.056 ----- RESID 32 (H): ----- 0.447 ----- -1.981 1.083 ----- RESID 33 (C): 1.108 0.463 ----- 0.426 8.287 0.159 RESID 34 (Y): 2.864 -1.625 ----- -1.961 -0.837 0.017 RESID 35 (Q): 1.531 -0.211 ----- -0.331 -0.273 -0.213 RESID 36 (F): 4.798 -0.272 ----- 2.095 0.684 -0.207 RESID 37 (E): 0.546 -0.023 ----- 2.340 0.457 0.368 RESID 38 (E): -4.085 0.080 ----- -1.266 -1.821 0.292 RESID 39 (V): -2.246 0.223 ----- -1.407 -0.074 -0.539 RESID 40 (L): 0.179 -0.053 ----- -0.183 0.905 0.295 RESID 41 (H): -3.598 0.287 ----- -1.371 -1.372 -0.934 RESID 42 (V): -0.444 -0.338 ----- 1.614 0.355 0.475 RESID 43 (S): -1.839 0.054 ----- -1.016 -0.347 -0.085 RESID 44 (D): 2.071 -0.083 ----- 0.915 0.786 -0.426 RESID 45 (N): -0.261 -0.154 ----- 1.269 0.748 0.068 RESID 46 (V): -1.049 -0.257 ----- 0.380 0.030 0.010 RESID 47 (R): 0.318 -0.212 ----- 0.953 1.111 0.248 RESID 48 (Q): -2.012 -0.114 ----- 0.314 0.072 -0.110 RESID 49 (K): 0.337 -0.000 ----- -0.926 -0.809 -0.465 RESID 50 (L): -3.386 0.013 ----- -0.327 -0.736 -0.203 RESID 51 (P): ----- -0.112 ----- 0.198 -1.125 ----- RESID 52 (E): 4.968 -0.149 ----- 1.798 1.095 0.158 RESID 53 (G): 4.106 ----- ----- -0.763 ----- 0.475 RESID 54 (T): 0.716 0.171 ----- -0.774 -0.367 0.083 RESID 55 (K): 9.984 0.343 ----- -1.066 0.516 0.420 RESID 56 (M): 0.933 0.929 ----- -1.945 1.651 -0.184 RESID 57 (T): 2.260 -0.201 ----- 0.153 0.505 0.464 RESID 58 (K): -1.005 -0.061 ----- -0.801 0.254 -0.371 RESID 59 (Y): 3.887 0.693 ----- -3.305 -1.162 0.934 RESID 60 (H): 2.137 -0.342 ----- 1.916 -1.400 -0.016 RESID 61 (V): -10.448 0.163 ----- -1.653 -0.095 -1.909 RESID 62 (E): ----- -0.555 ----- -0.695 0.018 ----- RESID 63 (F): -9.507 0.172 ----- -1.489 -1.095 -1.821 RESID 64 (L): -0.490 0.221 ----- -0.243 -0.850 -1.052 RESID 65 (G): -1.146 ----- ----- -0.541 ----- -0.076 RESID 66 (P): ----- 0.156 ----- 0.277 -0.336 ----- RESID 67 (L): -3.805 0.873 ----- -1.223 -0.493 -0.683 RESID 68 (G): -0.244 ----- ----- 2.262 ----- -0.541 RESID 69 (K): 3.195 -0.019 ----- 1.759 -0.557 0.782 RESID 70 (D): 2.753 0.268 ----- -0.298 1.849 0.212 RESID 71 (L): -1.059 0.439 ----- -0.712 2.318 0.927 RESID 72 (T): 3.965 -0.170 ----- 0.263 -0.285 -0.685 RESID 73 (Q): 4.220 -0.102 ----- 0.596 -2.592 -0.343 RESID 74 (A): 0.637 0.042 ----- -0.071 0.998 0.789 RESID 75 (W): 0.156 0.416 ----- -1.293 -0.432 0.711 RESID 76 (A): -1.627 0.073 ----- -0.470 2.148 -0.275 RESID 77 (V): -0.325 -0.339 ----- 0.167 -1.248 0.626 RESID 78 (A): -0.692 -0.077 ----- -0.449 -0.478 0.729 RESID 79 (I): 0.801 -0.165 ----- -0.117 0.257 -0.096 RESID 80 (A): 3.564 -0.135 ----- 0.356 -0.969 1.053 RESID 81 (L): -2.413 -0.061 ----- 0.013 0.692 0.463 RESID 82 (G): 3.170 ----- ----- 0.928 ----- 0.205 RESID 83 (V): -2.179 0.428 ----- -1.231 -1.377 0.385 RESID 84 (E): 4.323 -0.092 ----- 0.352 0.308 1.931 RESID 85 (D): 0.722 0.152 ----- -0.536 -0.216 0.070 RESID 86 (K): 1.012 0.262 ----- -1.243 0.423 0.116 RESID 87 (I): -3.733 -0.111 ----- -2.771 1.440 -0.148 RESID 88 (T): 1.177 -0.093 ----- 1.949 -0.162 -0.296 RESID 89 (A): 0.276 0.371 ----- 0.754 -1.448 0.369 RESID 90 (P): ----- 0.032 ----- 0.067 0.043 ----- RESID 91 (M): 0.021 0.124 ----- -1.780 -2.326 0.448 RESID 92 (F): 1.689 0.162 ----- 3.297 0.960 0.133 RESID 93 (E): -3.272 0.039 ----- -0.618 -0.090 -0.302 RESID 94 (A): 2.874 0.194 ----- -0.804 0.283 0.381 RESID 95 (V): 0.549 -0.035 ----- 1.708 -0.891 0.882 RESID 96 (Q): -3.723 0.343 ----- 1.188 0.656 0.095 RESID 97 (K): -1.299 0.626 ----- -1.674 -0.372 0.607 RESID 98 (T): -0.115 -0.030 ----- 0.268 -1.625 0.633 RESID 99 (Q): -1.294 0.026 ----- -0.028 -0.686 -0.769 RESID 100 (T): -3.432 0.239 ----- -2.504 -0.800 0.668 RESID 101 (V): -1.853 0.395 ----- -2.665 0.522 -0.555 RESID 102 (Q): 1.865 0.064 ----- -0.927 -0.411 1.095 RESID 103 (S): 3.376 0.264 ----- -0.602 1.224 0.825 RESID 104 (V): -2.117 0.091 ----- 0.026 -0.092 0.061 RESID 105 (A): 4.117 -0.026 ----- -0.075 -0.066 -0.105 RESID 106 (D): 0.761 -0.191 ----- 0.516 0.948 -0.465 RESID 107 (I): 0.547 -0.611 ----- 1.223 -0.222 0.304 RESID 108 (R): 0.232 -0.453 ----- -0.258 0.979 -1.603 RESID 109 (K): -2.952 -0.142 ----- -0.283 -0.178 -0.293 RESID 110 (V): -0.719 -0.048 ----- -0.380 -0.212 -0.211 RESID 111 (F): 1.083 -0.248 ----- -1.358 0.203 -0.439 RESID 112 (V): 1.127 0.664 ----- -1.118 -0.166 0.768 RESID 113 (D): 2.355 -0.003 ----- -0.224 -1.127 0.478 RESID 114 (A): 2.203 0.158 ----- -0.485 -0.558 -0.514 RESID 115 (G): -0.570 ----- ----- 0.374 ----- 0.100 RESID 116 (V): 3.957 -0.300 ----- 1.083 -2.127 0.194 RESID 117 (K): 2.020 -0.071 ----- -0.138 -1.467 0.113 RESID 118 (G): 1.851 ----- ----- 0.678 ----- 0.213 RESID 119 (E): -1.368 0.064 ----- 0.396 -0.483 0.784 RESID 120 (D): 1.635 0.079 ----- -0.408 -1.408 -0.378 RESID 121 (Y): 2.698 -0.348 ----- -0.242 -0.653 -0.610 RESID 122 (D): 1.447 -0.302 ----- 1.109 -1.324 0.794 RESID 123 (A): -0.392 -0.120 ----- -0.214 -0.880 -0.115 RESID 124 (A): -2.212 0.057 ----- -0.512 0.429 -0.372 RESID 125 (W): 1.415 -0.703 ----- 0.883 -0.953 0.508 RESID 126 (N): -1.831 0.164 ----- 0.017 0.514 -0.852 RESID 127 (S): 0.796 -0.025 ----- 1.166 1.061 0.059 RESID 128 (F): ----- 0.030 ----- 0.220 -0.807 ----- RESID 129 (V): 1.381 -0.002 ----- -0.928 0.684 0.771 RESID 130 (V): 3.210 -0.112 ----- 0.858 0.400 -0.583 RESID 131 (K): 1.876 -0.001 ----- 0.470 0.354 0.353 RESID 132 (S): 0.817 0.059 ----- -0.384 -0.494 0.605 RESID 133 (L): 2.737 0.229 ----- -0.039 2.252 0.617 RESID 134 (V): 3.152 -0.106 ----- 1.809 -0.653 0.278 RESID 135 (A): 1.177 0.291 ----- -0.152 -0.604 -0.653 RESID 136 (Q): 0.961 0.154 ----- -0.307 0.644 -0.134 RESID 137 (Q): 1.220 -0.588 ----- 1.349 2.320 0.278 RESID 138 (E): 1.180 -0.062 ----- -0.399 -0.524 -0.279 RESID 139 (K): 1.846 0.146 ----- -0.681 0.108 0.539 RESID 140 (A): 1.463 -0.260 ----- 1.050 -0.410 -0.152 RESID 141 (A): -2.037 -0.685 ----- 2.106 -2.100 -0.355 RESID 142 (A): -1.435 0.001 ----- 0.279 -0.744 -0.328 RESID 143 (D): 4.018 -0.241 ----- 2.209 -1.143 1.152 RESID 144 (L): ----- 0.289 ----- -1.173 1.813 ----- RESID 145 (Q): 0.208 -0.348 ----- -0.668 -3.009 -0.317 RESID 146 (L): -0.274 -0.754 ----- 1.065 0.510 -0.069 RESID 147 (Q): 0.229 -0.151 ----- -0.436 0.919 0.409 RESID 148 (G): -2.452 ----- ----- 0.349 ----- -0.546 RESID 149 (V): -6.605 -0.071 ----- -1.109 2.462 0.101 RESID 150 (P): ----- -0.072 ----- -0.428 2.369 ----- RESID 151 (A): -1.029 0.048 ----- 0.092 2.196 -0.860 RESID 152 (M): -3.038 0.381 ----- 0.778 1.075 0.027 RESID 153 (Y): 0.416 0.317 ----- -0.730 1.982 0.553 RESID 154 (V): 2.924 ----- ----- ----- -1.421 0.365 RESID 155 (N): ----- 0.390 ----- 0.641 -0.780 ----- RESID 156 (G): 1.493 ----- ----- 0.025 ----- 1.197 RESID 157 (K): -0.312 0.144 ----- 0.796 2.260 -0.066 RESID 158 (Y): -1.195 0.364 ----- -1.342 0.591 -0.291 RESID 159 (Q): 4.398 -0.341 ----- -0.263 -1.242 0.414 RESID 160 (L): 6.156 -0.194 ----- -0.914 -0.868 0.366 RESID 161 (N): -5.606 0.396 ----- -0.043 -0.472 0.261 RESID 162 (P): ----- 0.005 ----- -0.088 -0.798 ----- RESID 163 (Q): -2.899 0.082 ----- -0.471 -0.365 -0.082 RESID 164 (G): 2.727 ----- ----- -0.034 ----- -0.220 RESID 165 (M): 0.485 0.176 ----- -1.279 0.615 0.059 RESID 166 (D): 1.890 0.016 ----- -0.841 -1.237 0.008 RESID 167 (T): -2.497 -0.416 ----- -0.736 0.081 -0.594 RESID 168 (S): 2.977 -0.405 ----- 2.269 -1.137 0.428 RESID 169 (N): -0.755 -0.079 ----- -0.775 1.093 -0.982 RESID 170 (M): 6.453 0.578 ----- -1.304 2.337 1.014 RESID 171 (D): 0.415 0.162 ----- -0.697 -1.374 -0.029 RESID 172 (V): 4.673 -0.033 ----- 0.023 0.459 -0.066 RESID 173 (F): -0.798 -0.027 ----- 0.421 0.254 0.562 RESID 174 (V): -0.933 -0.178 ----- 2.309 1.222 0.675 RESID 175 (A): -2.309 0.282 ----- -0.650 -0.255 -1.076 RESID 176 (Q): 2.777 0.048 ----- 0.608 -1.153 1.150 RESID 177 (Y): 5.338 -0.351 ----- -0.005 0.019 0.608 RESID 178 (A): 1.063 0.092 ----- 0.282 -0.040 0.125 RESID 179 (D): -0.334 0.032 ----- 0.551 1.303 1.033 RESID 180 (T): 1.639 0.132 ----- 1.435 -0.810 0.395 RESID 181 (V): -1.245 -0.291 ----- 1.148 -0.500 -0.199 RESID 182 (K): 1.041 -0.478 ----- 1.823 -0.089 0.040 RESID 183 (Q): -4.012 0.049 ----- 0.467 0.694 0.168 RESID 184 (L): 2.432 -0.137 ----- 0.358 0.324 0.018 RESID 185 (V): 5.772 -0.291 ----- 0.505 -0.368 1.077 RESID 186 (E): -0.706 -0.155 ----- -0.719 0.125 -0.063 RESID 187 (K): 0.633 -0.295 ----- 3.014 1.669 -0.154 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 168 Average Difference: -0.841 +/- 3.161 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 195 Average Difference: -0.009 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 184 Average Difference: 0.006 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.894 ppm Count: 174 Average Difference: -0.100 +/- 1.897 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 168 Average Difference: -0.120 +/- 0.646 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.557 0.214 RESID 0 (N): CA 53.288 53.288 53.659 -0.371 RESID 0 (N): CB 38.921 38.921 38.732 0.189 RESID 1 (A): N 125.275 125.275 120.092 5.183 RESID 1 (A): HA 4.319 4.319 3.849 0.470 RESID 1 (A): CA 52.033 52.033 53.379 -1.346 RESID 1 (A): CB 19.124 19.124 17.748 1.376 RESID 1 (A): H 8.441 8.441 8.678 -0.237 RESID 2 (Q): N 121.120 121.120 116.877 4.243 RESID 2 (Q): HA 4.479 4.479 4.522 -0.043 RESID 2 (Q): CA 55.413 55.413 55.744 -0.331 RESID 2 (Q): CB 29.494 29.494 32.007 -2.513 RESID 2 (Q): H 8.334 8.334 8.241 0.093 RESID 3 (I): N 120.380 120.380 119.639 0.741 RESID 3 (I): HA 4.411 4.411 4.944 -0.533 RESID 3 (I): CA 60.793 60.793 59.263 1.530 RESID 3 (I): CB 39.691 39.691 41.396 -1.705 RESID 3 (I): H 8.197 8.197 7.931 0.266 RESID 4 (T): N 120.223 120.223 119.850 0.373 RESID 4 (T): HA 4.566 4.566 4.626 -0.060 RESID 4 (T): CA 61.500 61.500 61.217 0.283 RESID 4 (T): CB 71.727 71.727 70.482 1.245 RESID 4 (T): H 9.119 9.119 9.198 -0.079 RESID 5 (D): N 128.193 128.193 126.017 2.176 RESID 5 (D): HA 3.146 3.146 2.741 0.405 RESID 5 (D): CA 55.349 55.349 54.703 0.646 RESID 5 (D): CB 41.001 41.001 39.556 1.445 RESID 5 (D): H 8.510 8.510 8.699 -0.189 RESID 6 (G): N 117.400 117.400 113.939 3.461 RESID 6 (G): CA 44.982 44.982 45.366 -0.384 RESID 6 (G): H 8.608 8.608 8.689 -0.081 RESID 7 (K): N 122.122 122.122 120.514 1.608 RESID 7 (K): HA 4.602 4.602 4.519 0.083 RESID 7 (K): CA 56.664 56.664 56.686 -0.022 RESID 7 (K): CB 31.763 31.763 33.497 -1.734 RESID 7 (K): H 8.131 8.131 7.661 0.470 RESID 8 (Q): N 115.920 115.920 116.313 -0.393 RESID 8 (Q): HA 4.129 4.129 4.455 -0.326 RESID 8 (Q): CA 59.067 59.067 57.797 1.270 RESID 8 (Q): CB 27.086 27.086 30.069 -2.983 RESID 8 (Q): H 8.548 8.548 7.884 0.664 RESID 9 (Y): N 112.118 112.118 114.034 -1.916 RESID 9 (Y): HA 5.118 5.118 5.546 -0.428 RESID 9 (Y): CA 54.738 54.738 55.525 -0.787 RESID 9 (Y): CB 41.177 41.177 41.491 -0.314 RESID 9 (Y): H 7.572 7.572 7.451 0.121 RESID 10 (I): N 119.488 119.488 118.397 1.091 RESID 10 (I): HA 4.581 4.581 4.638 -0.057 RESID 10 (I): CA 58.998 58.998 58.480 0.518 RESID 10 (I): CB 42.003 42.003 41.760 0.243 RESID 10 (I): H 9.365 9.365 9.337 0.028 RESID 11 (T): N 126.054 126.054 118.001 8.053 RESID 11 (T): HA 4.837 4.837 5.085 -0.248 RESID 11 (T): CA 63.376 63.376 60.586 2.790 RESID 11 (T): CB 68.487 68.487 70.479 -1.992 RESID 11 (T): H 9.153 9.153 8.274 0.879 RESID 12 (L): N 129.370 129.370 121.878 7.492 RESID 12 (L): HA 4.249 4.249 4.495 -0.246 RESID 12 (L): CA 55.286 55.286 54.032 1.254 RESID 12 (L): CB 41.506 41.506 42.653 -1.147 RESID 12 (L): H 8.636 8.636 8.043 0.593 RESID 13 (D): N 122.179 122.179 120.026 2.153 RESID 13 (D): HA 4.438 4.438 4.539 -0.101 RESID 13 (D): CA 55.724 55.724 55.835 -0.111 RESID 13 (D): CB 40.885 40.885 41.576 -0.691 RESID 13 (D): H 8.494 8.494 8.314 0.180 RESID 14 (K): N 119.361 119.361 119.569 -0.208 RESID 14 (K): HA 4.762 4.762 4.686 0.076 RESID 14 (K): CA 52.487 52.487 53.697 -1.210 RESID 14 (K): CB 32.903 32.903 33.119 -0.216 RESID 14 (K): H 7.714 7.714 8.081 -0.367 RESID 15 (P): HA 4.603 4.603 4.525 0.078 RESID 15 (P): CA 62.261 62.261 62.850 -0.589 RESID 15 (P): CB 32.697 32.697 30.128 2.569 RESID 16 (I): HA 4.362 4.362 4.209 0.153 RESID 16 (I): CA 58.576 58.576 60.358 -1.782 RESID 16 (I): CB 38.242 38.242 40.858 -2.616 RESID 17 (A): N 130.287 130.287 125.710 4.577 RESID 17 (A): HA 4.348 4.348 3.921 0.427 RESID 17 (A): CA 52.651 52.651 53.094 -0.443 RESID 17 (A): CB 19.344 19.344 18.206 1.138 RESID 17 (A): H 8.396 8.396 8.692 -0.296 RESID 18 (G): CA 45.218 45.218 44.780 0.438 RESID 20 (P): HA 4.401 4.401 4.406 -0.005 RESID 20 (P): CA 63.392 63.392 62.724 0.668 RESID 20 (P): CB 31.678 31.678 32.330 -0.652 RESID 23 (L): HA 5.038 5.038 4.441 0.597 RESID 23 (L): CA 52.966 52.966 54.423 -1.457 RESID 23 (L): CB 46.113 46.113 46.501 -0.388 RESID 24 (E): N 127.720 127.720 120.552 7.168 RESID 24 (E): HA 5.605 5.605 5.061 0.544 RESID 24 (E): CA 53.438 53.438 55.699 -2.261 RESID 24 (E): CB 33.704 33.704 32.590 1.114 RESID 24 (E): H 8.973 8.973 8.257 0.716 RESID 25 (F): N 121.108 121.108 125.199 -4.091 RESID 25 (F): HA 6.066 6.066 5.526 0.540 RESID 25 (F): CA 55.945 55.945 57.113 -1.168 RESID 25 (F): CB 44.006 44.006 42.293 1.713 RESID 25 (F): H 9.266 9.266 8.921 0.345 RESID 26 (F): N 120.125 120.125 121.415 -1.290 RESID 26 (F): HA 4.781 4.781 5.139 -0.358 RESID 26 (F): CA 54.838 54.838 55.550 -0.712 RESID 26 (F): CB 43.604 43.604 41.520 2.084 RESID 26 (F): H 8.957 8.957 8.988 -0.031 RESID 27 (S): N 109.643 109.643 113.255 -3.612 RESID 27 (S): HA 3.584 3.584 4.423 -0.839 RESID 27 (S): CA 54.556 54.556 55.271 -0.715 RESID 27 (S): CB 64.711 64.711 65.445 -0.734 RESID 27 (S): H 6.543 6.543 8.224 -1.681 RESID 28 (F): N 132.096 132.096 119.497 12.599 RESID 28 (F): HA 4.367 4.367 4.077 0.290 RESID 28 (F): CA 62.530 62.530 56.709 5.821 RESID 28 (F): CB 38.643 38.643 37.960 0.683 RESID 28 (F): H 11.199 11.199 8.518 2.681 RESID 29 (Y): N 115.582 115.582 117.655 -2.073 RESID 29 (Y): HA 4.369 4.369 4.518 -0.149 RESID 29 (Y): CA 59.845 59.845 58.608 1.236 RESID 29 (Y): CB 39.781 39.781 37.888 1.893 RESID 29 (Y): H 8.619 8.619 7.773 0.846 RESID 30 (C): N 121.025 121.025 116.973 4.052 RESID 30 (C): HA 5.006 5.006 4.669 0.337 RESID 30 (C): CA 52.459 52.459 55.990 -3.531 RESID 30 (C): CB 46.378 46.378 26.892 19.486 RESID 30 (C): H 7.284 7.284 7.837 -0.553 RESID 31 (P): HA 5.077 5.077 4.809 0.268 RESID 31 (P): CA 65.973 65.973 64.980 0.993 RESID 31 (P): CB 32.208 32.208 32.458 -0.250 RESID 32 (H): HA 4.604 4.604 4.437 0.167 RESID 32 (H): CA 58.447 58.447 59.289 -0.842 RESID 32 (H): CB 30.054 30.054 28.203 1.851 RESID 33 (C): N 117.365 117.365 117.574 -0.209 RESID 33 (C): HA 4.539 4.539 4.268 0.271 RESID 33 (C): CA 63.192 63.192 62.253 0.939 RESID 33 (C): CB 33.843 33.843 25.436 8.407 RESID 33 (C): H 8.921 8.921 8.736 0.185 RESID 34 (Y): N 123.491 123.491 120.719 2.772 RESID 34 (Y): HA 2.762 2.762 4.471 -1.709 RESID 34 (Y): CA 60.433 60.433 62.552 -2.119 RESID 34 (Y): CB 37.485 37.485 38.464 -0.979 RESID 34 (Y): H 7.650 7.650 8.238 -0.588 RESID 35 (Q): N 118.639 118.639 117.483 1.156 RESID 35 (Q): HA 3.712 3.712 3.944 -0.232 RESID 35 (Q): CA 58.410 58.410 58.994 -0.584 RESID 35 (Q): CB 27.933 27.933 28.271 -0.338 RESID 35 (Q): H 7.641 7.641 8.111 -0.470 RESID 36 (F): N 121.254 121.254 116.579 4.675 RESID 36 (F): HA 4.030 4.030 4.223 -0.193 RESID 36 (F): CA 60.801 60.801 61.044 -0.243 RESID 36 (F): CB 38.919 38.919 38.790 0.129 RESID 36 (F): H 8.721 8.721 8.466 0.255 RESID 37 (E): N 116.279 116.279 115.236 1.043 RESID 37 (E): HA 4.327 4.327 4.404 -0.077 RESID 37 (E): CA 57.784 57.784 55.477 2.307 RESID 37 (E): CB 30.856 30.856 30.787 0.069 RESID 37 (E): H 7.705 7.705 7.768 -0.063 RESID 38 (E): N 112.285 112.285 115.901 -3.616 RESID 38 (E): HA 4.006 4.006 4.044 -0.038 RESID 38 (E): CA 55.578 55.578 56.517 -0.939 RESID 38 (E): CB 29.783 29.783 32.126 -2.343 RESID 38 (E): H 7.870 7.870 8.072 -0.202 RESID 39 (V): N 117.365 117.365 118.672 -1.307 RESID 39 (V): HA 4.008 4.008 4.052 -0.044 RESID 39 (V): CA 63.965 63.965 62.669 1.296 RESID 39 (V): CB 32.360 32.360 32.928 -0.568 RESID 39 (V): H 6.850 6.850 7.443 -0.593 RESID 40 (L): N 116.098 116.098 117.527 -1.429 RESID 40 (L): HA 4.093 4.093 4.035 0.058 RESID 40 (L): CA 55.099 55.099 55.985 -0.886 RESID 40 (L): CB 43.113 43.113 42.038 1.075 RESID 40 (L): H 8.171 8.171 7.979 0.192 RESID 41 (H): N 111.930 111.930 114.775 -2.845 RESID 41 (H): HA 4.506 4.506 4.295 0.211 RESID 41 (H): CA 55.467 55.467 57.045 -1.579 RESID 41 (H): CB 25.603 25.603 26.784 -1.181 RESID 41 (H): H 6.459 6.459 7.371 -0.912 RESID 42 (V): N 120.465 120.465 120.967 -0.502 RESID 42 (V): HA 3.028 3.028 3.581 -0.553 RESID 42 (V): CA 67.972 67.972 66.138 1.834 RESID 42 (V): CB 30.886 30.886 31.425 -0.539 RESID 42 (V): H 8.621 8.621 8.476 0.145 RESID 43 (S): N 113.968 113.968 116.600 -2.632 RESID 43 (S): HA 4.002 4.002 4.022 -0.020 RESID 43 (S): CA 61.242 61.242 62.014 -0.772 RESID 43 (S): CB 62.565 62.565 62.922 -0.357 RESID 43 (S): H 8.040 8.040 7.864 0.176 RESID 44 (D): N 121.731 121.731 120.215 1.516 RESID 44 (D): HA 4.414 4.414 4.406 0.008 RESID 44 (D): CA 57.232 57.232 57.376 -0.144 RESID 44 (D): CB 41.032 41.032 40.685 0.347 RESID 44 (D): H 8.215 8.215 8.752 -0.537 RESID 45 (N): N 118.906 118.906 117.413 1.493 RESID 45 (N): HA 4.272 4.272 4.504 -0.232 RESID 45 (N): CA 57.322 57.322 56.066 1.256 RESID 45 (N): CB 39.627 39.627 38.862 0.765 RESID 45 (N): H 7.860 7.860 7.911 -0.051 RESID 46 (V): N 119.934 119.934 119.886 0.048 RESID 46 (V): HA 3.465 3.465 3.738 -0.273 RESID 46 (V): CA 66.801 66.801 66.677 0.125 RESID 46 (V): CB 31.349 31.349 31.971 -0.622 RESID 46 (V): H 8.583 8.583 8.184 0.399 RESID 47 (R): N 119.655 119.655 118.993 0.662 RESID 47 (R): HA 3.821 3.821 4.017 -0.196 RESID 47 (R): CA 59.802 59.802 59.174 0.628 RESID 47 (R): CB 30.338 30.338 29.219 1.119 RESID 47 (R): H 8.522 8.522 8.040 0.482 RESID 48 (Q): N 115.072 115.072 118.821 -3.749 RESID 48 (Q): HA 4.118 4.118 4.180 -0.062 RESID 48 (Q): CA 57.729 57.729 57.935 -0.206 RESID 48 (Q): CB 29.010 29.010 28.764 0.246 RESID 48 (Q): H 7.605 7.605 7.689 -0.084 RESID 49 (K): N 116.858 116.858 115.780 1.078 RESID 49 (K): HA 4.422 4.422 4.551 -0.129 RESID 49 (K): CA 54.805 54.805 55.202 -0.397 RESID 49 (K): CB 33.648 33.648 34.363 -0.715 RESID 49 (K): H 7.460 7.460 7.832 -0.372 RESID 50 (L): N 119.786 119.786 123.090 -3.304 RESID 50 (L): HA 4.399 4.399 4.329 0.070 RESID 50 (L): CA 52.928 52.928 53.591 -0.663 RESID 50 (L): CB 40.954 40.954 41.839 -0.885 RESID 50 (L): H 7.215 7.215 7.296 -0.081 RESID 51 (P): HA 4.476 4.476 4.514 -0.038 RESID 51 (P): CA 62.272 62.272 62.140 0.132 RESID 51 (P): CB 31.454 31.454 32.460 -1.006 RESID 52 (E): N 126.400 126.400 121.821 4.579 RESID 52 (E): HA 4.100 4.100 4.075 0.025 RESID 52 (E): CA 58.115 58.115 57.120 0.995 RESID 52 (E): CB 29.336 29.336 28.473 0.863 RESID 52 (E): H 8.935 8.935 8.678 0.257 RESID 53 (G): N 113.671 113.671 113.079 0.592 RESID 53 (G): CA 44.846 44.846 45.718 -0.872 RESID 53 (G): H 8.948 8.948 8.373 0.575 RESID 54 (T): N 118.129 118.129 120.509 -2.380 RESID 54 (T): HA 4.161 4.161 4.168 -0.007 RESID 54 (T): CA 63.707 63.707 63.267 0.440 RESID 54 (T): CB 68.784 68.784 68.247 0.537 RESID 54 (T): H 7.696 7.696 7.775 -0.079 RESID 55 (K): N 129.892 129.892 127.911 1.981 RESID 55 (K): HA 4.375 4.375 4.320 0.055 RESID 55 (K): CA 55.835 55.835 55.951 -0.116 RESID 55 (K): CB 33.448 33.448 33.360 0.088 RESID 55 (K): H 8.757 8.757 7.981 0.776 RESID 56 (M): N 125.391 125.391 123.924 1.467 RESID 56 (M): HA 5.258 5.258 4.413 0.845 RESID 56 (M): CA 54.436 54.436 56.864 -2.428 RESID 56 (M): CB 34.394 34.394 33.398 0.996 RESID 56 (M): H 8.512 8.512 8.531 -0.019 RESID 57 (T): N 124.711 124.711 113.932 10.779 RESID 57 (T): HA 4.390 4.390 4.560 -0.170 RESID 57 (T): CA 61.942 61.942 61.063 0.879 RESID 57 (T): CB 70.952 70.952 70.863 0.089 RESID 57 (T): H 8.830 8.830 8.389 0.441 RESID 58 (K): N 126.113 126.113 122.004 4.109 RESID 58 (K): HA 5.282 5.282 4.825 0.457 RESID 58 (K): CA 54.501 54.501 57.158 -2.657 RESID 58 (K): CB 35.417 35.417 34.312 1.105 RESID 58 (K): H 8.739 8.739 8.313 0.426 RESID 59 (Y): N 127.472 127.472 122.983 4.489 RESID 59 (Y): HA 5.626 5.626 4.860 0.766 RESID 59 (Y): CA 51.825 51.825 54.869 -3.044 RESID 59 (Y): CB 40.685 40.685 40.787 -0.102 RESID 59 (Y): H 9.524 9.524 9.048 0.476 RESID 60 (H): N 123.656 123.656 116.598 7.058 RESID 60 (H): HA 4.384 4.384 5.317 -0.933 RESID 60 (H): CA 55.467 55.467 53.142 2.325 RESID 60 (H): CB 30.819 30.819 31.803 -0.984 RESID 60 (H): H 9.284 9.284 7.873 1.411 RESID 61 (V): N 112.397 112.397 113.547 -1.150 RESID 61 (V): HA 4.737 4.737 4.703 0.034 RESID 61 (V): CA 58.079 58.079 60.330 -2.251 RESID 61 (V): CB 33.885 33.885 36.248 -2.363 RESID 61 (V): H 6.262 6.262 7.912 -1.650 RESID 62 (E): HA 4.041 4.041 4.477 -0.436 RESID 62 (E): CA 56.328 56.328 55.955 0.373 RESID 62 (E): CB 29.752 29.752 29.563 0.189 RESID 63 (F): N 111.215 111.215 121.756 -10.541 RESID 63 (F): HA 4.571 4.571 4.333 0.238 RESID 63 (F): CA 57.709 57.709 59.128 -1.419 RESID 63 (F): CB 37.605 37.605 39.938 -2.333 RESID 63 (F): H 6.419 6.419 7.777 -1.358 RESID 64 (L): N 119.701 119.701 120.292 -0.591 RESID 64 (L): HA 4.695 4.695 3.541 1.154 RESID 64 (L): CA 53.812 53.812 54.843 -1.031 RESID 64 (L): CB 44.338 44.338 41.540 2.798 RESID 64 (L): H 6.396 6.396 7.610 -1.214 RESID 65 (G): N 108.957 108.957 108.745 0.212 RESID 65 (G): CA 43.178 43.178 44.197 -1.019 RESID 65 (G): H 8.084 8.084 7.830 0.254 RESID 66 (P): HA 4.411 4.411 4.299 0.112 RESID 66 (P): CA 64.995 64.995 64.829 0.166 RESID 66 (P): CB 31.791 31.791 32.114 -0.323 RESID 67 (L): N 114.479 114.479 118.954 -4.475 RESID 67 (L): HA 5.467 5.467 4.552 0.915 RESID 67 (L): CA 52.893 52.893 54.353 -1.460 RESID 67 (L): CB 40.438 40.438 41.290 -0.852 RESID 67 (L): H 7.484 7.484 8.215 -0.731 RESID 68 (G): N 108.957 108.957 108.793 0.164 RESID 68 (G): CA 49.507 49.507 47.062 2.445 RESID 68 (G): H 7.659 7.659 7.748 -0.089 RESID 69 (K): N 124.459 124.459 118.706 5.753 RESID 69 (K): HA 4.046 4.046 4.379 -0.333 RESID 69 (K): CA 61.036 61.036 56.474 4.562 RESID 69 (K): CB 31.592 31.592 32.026 -0.434 RESID 69 (K): H 9.149 9.149 7.820 1.329 RESID 70 (D): N 122.631 122.631 121.087 1.544 RESID 70 (D): HA 4.715 4.715 4.590 0.125 RESID 70 (D): CA 57.895 57.895 57.046 0.849 RESID 70 (D): CB 42.157 42.157 41.788 0.369 RESID 70 (D): H 8.519 8.519 7.819 0.701 RESID 71 (L): N 119.276 119.276 120.145 -0.869 RESID 71 (L): HA 4.237 4.237 3.717 0.520 RESID 71 (L): CA 57.277 57.277 57.744 -0.467 RESID 71 (L): CB 43.077 43.077 41.312 1.765 RESID 71 (L): H 9.421 9.421 8.117 1.304 RESID 72 (T): N 119.204 119.204 113.370 5.834 RESID 72 (T): HA 4.033 4.033 2.767 1.266 RESID 72 (T): CA 67.403 67.403 65.947 1.456 RESID 72 (T): CB 68.170 68.170 67.561 0.608 RESID 72 (T): H 7.762 7.762 7.412 0.350 RESID 73 (Q): N 125.845 125.845 121.414 4.431 RESID 73 (Q): HA 3.663 3.663 3.772 -0.109 RESID 73 (Q): CA 59.403 59.403 58.530 0.873 RESID 73 (Q): CB 25.559 25.559 27.993 -2.434 RESID 73 (Q): H 7.822 7.822 7.553 0.269 RESID 74 (A): N 123.013 123.013 121.925 1.088 RESID 74 (A): HA 4.133 4.133 4.092 0.041 RESID 74 (A): CA 54.904 54.904 54.920 -0.016 RESID 74 (A): CB 19.150 19.150 18.431 0.719 RESID 74 (A): H 8.966 8.966 8.010 0.956 RESID 75 (W): N 120.717 120.717 120.144 0.573 RESID 75 (W): HA 4.899 4.899 4.323 0.576 RESID 75 (W): CA 59.072 59.072 60.240 -1.168 RESID 75 (W): CB 29.591 29.591 29.928 -0.337 RESID 75 (W): H 8.932 8.932 8.745 0.187 RESID 76 (A): N 119.394 119.394 121.915 -2.521 RESID 76 (A): HA 3.975 3.975 3.955 0.020 RESID 76 (A): CA 54.878 54.878 55.251 -0.373 RESID 76 (A): CB 20.165 20.165 18.184 1.981 RESID 76 (A): H 7.650 7.650 7.825 -0.175 RESID 77 (V): N 119.658 119.658 118.919 0.739 RESID 77 (V): HA 3.224 3.224 3.533 -0.309 RESID 77 (V): CA 66.908 66.908 66.535 0.373 RESID 77 (V): CB 30.117 30.117 31.402 -1.285 RESID 77 (V): H 8.074 8.074 7.477 0.597 RESID 78 (A): N 121.951 121.951 122.518 -0.567 RESID 78 (A): HA 4.024 4.024 4.017 0.007 RESID 78 (A): CA 54.841 54.841 55.223 -0.382 RESID 78 (A): CB 17.499 17.499 17.961 -0.462 RESID 78 (A): H 8.421 8.421 7.662 0.759 RESID 79 (I): N 118.384 118.384 118.724 -0.340 RESID 79 (I): HA 3.616 3.616 3.449 0.168 RESID 79 (I): CA 63.984 63.984 64.772 -0.787 RESID 79 (I): CB 38.196 38.196 37.710 0.486 RESID 79 (I): H 8.122 8.122 8.143 -0.021 RESID 80 (A): N 124.708 124.708 121.165 3.543 RESID 80 (A): HA 3.978 3.978 4.127 -0.149 RESID 80 (A): CA 54.915 54.915 54.683 0.232 RESID 80 (A): CB 18.105 18.105 18.926 -0.821 RESID 80 (A): H 8.694 8.694 7.875 0.819 RESID 81 (L): N 114.303 114.303 116.608 -2.305 RESID 81 (L): HA 4.380 4.380 4.432 -0.052 RESID 81 (L): CA 54.582 54.582 54.571 0.011 RESID 81 (L): CB 43.212 43.212 42.425 0.787 RESID 81 (L): H 8.469 8.469 7.956 0.513 RESID 82 (G): N 112.196 112.196 109.302 2.894 RESID 82 (G): CA 46.958 46.958 45.825 1.133 RESID 82 (G): H 7.955 7.955 7.533 0.422 RESID 83 (V): N 109.426 109.426 113.125 -3.699 RESID 83 (V): HA 4.921 4.921 4.407 0.514 RESID 83 (V): CA 59.182 59.182 60.918 -1.736 RESID 83 (V): CB 31.441 31.441 32.638 -1.197 RESID 83 (V): H 8.267 8.267 7.877 0.390 RESID 84 (E): N 127.081 127.081 123.023 4.058 RESID 84 (E): HA 3.584 3.584 3.782 -0.198 RESID 84 (E): CA 61.356 61.356 60.425 0.931 RESID 84 (E): CB 28.970 28.970 28.433 0.537 RESID 84 (E): H 10.566 10.566 8.499 2.067 RESID 85 (D): N 117.467 117.467 116.564 0.903 RESID 85 (D): HA 4.587 4.587 4.535 0.052 RESID 85 (D): CA 56.279 56.279 55.980 0.298 RESID 85 (D): CB 39.732 39.732 39.980 -0.248 RESID 85 (D): H 8.946 8.946 8.810 0.136 RESID 86 (K): N 119.121 119.121 116.918 2.203 RESID 86 (K): HA 4.419 4.419 4.324 0.095 RESID 86 (K): CA 57.179 57.179 56.910 0.269 RESID 86 (K): CB 33.426 33.426 33.760 -0.334 RESID 86 (K): H 7.745 7.745 7.813 -0.068 RESID 87 (I): N 108.193 108.193 114.587 -6.394 RESID 87 (I): HA 4.238 4.238 4.457 -0.219 RESID 87 (I): CA 59.320 59.320 60.693 -1.373 RESID 87 (I): CB 40.000 40.000 37.998 2.002 RESID 87 (I): H 7.343 7.343 7.625 -0.282 RESID 88 (T): N 119.455 119.455 116.485 2.970 RESID 88 (T): HA 4.053 4.053 4.536 -0.483 RESID 88 (T): CA 69.780 69.780 64.436 5.344 RESID 88 (T): CB 68.491 68.491 69.341 -0.850 RESID 88 (T): H 7.746 7.746 7.746 -0.000 RESID 89 (A): N 123.122 123.122 124.819 -1.697 RESID 89 (A): HA 4.600 4.600 4.437 0.163 RESID 89 (A): CA 57.291 57.291 56.099 1.192 RESID 89 (A): CB 15.197 15.197 16.656 -1.459 RESID 89 (A): H 9.125 9.125 8.650 0.475 RESID 90 (P): HA 4.416 4.416 4.281 0.135 RESID 90 (P): CA 65.221 65.221 65.741 -0.520 RESID 90 (P): CB 31.411 31.411 31.251 0.160 RESID 91 (M): N 119.468 119.468 118.499 0.969 RESID 91 (M): HA 4.370 4.370 4.331 0.039 RESID 91 (M): CA 56.901 56.901 58.528 -1.627 RESID 91 (M): CB 30.059 30.059 32.371 -2.312 RESID 91 (M): H 8.176 8.176 7.825 0.351 RESID 92 (F): N 120.720 120.720 118.405 2.315 RESID 92 (F): HA 4.518 4.518 4.295 0.223 RESID 92 (F): CA 63.883 63.883 59.801 4.082 RESID 92 (F): CB 39.324 39.324 38.129 1.195 RESID 92 (F): H 8.650 8.650 8.786 -0.136 RESID 93 (E): N 117.705 117.705 120.748 -3.043 RESID 93 (E): HA 4.066 4.066 4.076 -0.010 RESID 93 (E): CA 59.403 59.403 59.973 -0.570 RESID 93 (E): CB 29.642 29.642 29.828 -0.186 RESID 93 (E): H 8.240 8.240 8.574 -0.334 RESID 94 (A): N 123.067 123.067 120.112 2.955 RESID 94 (A): HA 4.451 4.451 4.639 -0.188 RESID 94 (A): CA 53.995 53.995 53.800 0.195 RESID 94 (A): CB 19.003 19.003 19.239 -0.236 RESID 94 (A): H 8.431 8.431 7.958 0.473 RESID 95 (V): N 115.582 115.582 117.044 -1.462 RESID 95 (V): HA 3.722 3.722 3.781 -0.059 RESID 95 (V): CA 65.804 65.804 64.583 1.221 RESID 95 (V): CB 31.739 31.739 31.930 -0.191 RESID 95 (V): H 8.467 8.467 7.670 0.797 RESID 96 (Q): N 113.295 113.295 118.614 -5.319 RESID 96 (Q): HA 4.551 4.551 4.224 0.327 RESID 96 (Q): CA 58.226 58.226 57.629 0.597 RESID 96 (Q): CB 30.679 30.679 30.029 0.650 RESID 96 (Q): H 8.184 8.184 8.140 0.044 RESID 97 (K): N 118.621 118.621 119.918 -1.297 RESID 97 (K): HA 4.687 4.687 4.071 0.616 RESID 97 (K): CA 57.159 57.159 58.565 -1.406 RESID 97 (K): CB 32.542 32.542 32.984 -0.442 RESID 97 (K): H 8.231 8.231 7.718 0.513 RESID 98 (T): N 110.486 110.486 107.993 2.493 RESID 98 (T): HA 4.285 4.285 4.325 -0.040 RESID 98 (T): CA 62.420 62.420 61.977 0.443 RESID 98 (T): CB 68.343 68.343 70.089 -1.746 RESID 98 (T): H 8.612 8.612 8.103 0.509 RESID 99 (Q): N 115.751 115.751 117.985 -2.234 RESID 99 (Q): HA 4.185 4.185 4.066 0.119 RESID 99 (Q): CA 56.986 56.986 57.130 -0.144 RESID 99 (Q): CB 25.623 25.623 26.519 -0.896 RESID 99 (Q): H 6.979 6.979 8.262 -1.283 RESID 100 (T): N 108.660 108.660 113.309 -4.649 RESID 100 (T): HA 4.350 4.350 4.202 0.148 RESID 100 (T): CA 61.035 61.035 63.434 -2.399 RESID 100 (T): CB 68.306 68.306 69.312 -1.006 RESID 100 (T): H 8.362 8.362 7.992 0.370 RESID 101 (V): N 121.417 121.417 123.013 -1.596 RESID 101 (V): HA 4.193 4.193 3.841 0.352 RESID 101 (V): CA 61.967 61.967 64.038 -2.071 RESID 101 (V): CB 31.349 31.349 30.857 0.492 RESID 101 (V): H 7.376 7.376 7.782 -0.406 RESID 102 (Q): N 127.472 127.472 124.971 2.501 RESID 102 (Q): HA 4.564 4.564 4.694 -0.130 RESID 102 (Q): CA 55.116 55.116 55.750 -0.634 RESID 102 (Q): CB 30.768 30.768 32.081 -1.313 RESID 102 (Q): H 9.583 9.583 8.552 1.031 RESID 103 (S): N 116.698 116.698 114.343 2.355 RESID 103 (S): HA 4.883 4.883 4.801 0.082 RESID 103 (S): CA 56.423 56.423 56.429 -0.006 RESID 103 (S): CB 66.834 66.834 65.176 1.658 RESID 103 (S): H 8.539 8.539 8.326 0.213 RESID 104 (V): N 120.375 120.375 123.568 -3.193 RESID 104 (V): HA 3.740 3.740 3.972 -0.232 RESID 104 (V): CA 65.756 65.756 65.895 -0.139 RESID 104 (V): CB 30.929 30.929 31.116 -0.187 RESID 104 (V): H 8.929 8.929 8.780 0.149 RESID 105 (A): N 125.255 125.255 119.739 5.516 RESID 105 (A): HA 4.000 4.000 4.044 -0.044 RESID 105 (A): CA 54.906 54.906 54.455 0.451 RESID 105 (A): CB 18.053 18.053 17.952 0.101 RESID 105 (A): H 8.099 8.099 8.360 -0.261 RESID 106 (D): N 118.317 118.317 117.242 1.075 RESID 106 (D): HA 4.375 4.375 4.737 -0.362 RESID 106 (D): CA 56.664 56.664 56.027 0.637 RESID 106 (D): CB 42.767 42.767 41.675 1.092 RESID 106 (D): H 7.603 7.603 8.171 -0.568 RESID 107 (I): N 120.210 120.210 120.088 0.122 RESID 107 (I): HA 3.331 3.331 4.106 -0.775 RESID 107 (I): CA 65.609 65.609 64.219 1.390 RESID 107 (I): CB 37.890 37.890 38.277 -0.387 RESID 107 (I): H 7.342 7.342 7.432 -0.090 RESID 108 (R): N 119.234 119.234 119.402 -0.168 RESID 108 (R): HA 2.797 2.797 3.399 -0.602 RESID 108 (R): CA 58.656 58.656 59.120 -0.464 RESID 108 (R): CB 29.842 29.842 28.815 1.027 RESID 108 (R): H 6.677 6.677 8.136 -1.459 RESID 109 (K): N 117.662 117.662 119.871 -2.209 RESID 109 (K): HA 3.846 3.846 4.024 -0.178 RESID 109 (K): CA 59.219 59.219 59.801 -0.582 RESID 109 (K): CB 31.974 31.974 32.000 -0.026 RESID 109 (K): H 7.164 7.164 7.943 -0.779 RESID 110 (V): N 118.257 118.257 119.432 -1.175 RESID 110 (V): HA 3.641 3.641 3.727 -0.086 RESID 110 (V): CA 66.062 66.062 66.094 -0.032 RESID 110 (V): CB 31.224 31.224 31.588 -0.364 RESID 110 (V): H 7.269 7.269 7.684 -0.415 RESID 111 (F): N 118.699 118.699 118.903 -0.204 RESID 111 (F): HA 3.910 3.910 4.114 -0.204 RESID 111 (F): CA 61.480 61.480 62.430 -0.950 RESID 111 (F): CB 38.423 38.423 38.261 0.162 RESID 111 (F): H 7.411 7.411 7.735 -0.324 RESID 112 (V): N 121.527 121.527 119.209 2.318 RESID 112 (V): HA 4.611 4.611 3.996 0.615 RESID 112 (V): CA 64.719 64.719 66.046 -1.327 RESID 112 (V): CB 31.371 31.371 31.526 -0.155 RESID 112 (V): H 8.424 8.424 7.811 0.613 RESID 113 (D): N 124.032 124.032 121.097 2.935 RESID 113 (D): HA 4.447 4.447 4.415 0.032 RESID 113 (D): CA 56.678 56.678 57.024 -0.346 RESID 113 (D): CB 39.280 39.280 40.620 -1.339 RESID 113 (D): H 9.048 9.048 8.424 0.624 RESID 114 (A): N 121.399 121.399 118.198 3.201 RESID 114 (A): HA 4.467 4.467 4.299 0.168 RESID 114 (A): CA 51.878 51.878 52.688 -0.810 RESID 114 (A): CB 18.613 18.613 19.791 -1.178 RESID 114 (A): H 7.505 7.505 8.004 -0.499 RESID 115 (G): N 105.755 105.755 105.185 0.570 RESID 115 (G): CA 45.103 45.103 44.442 0.661 RESID 115 (G): H 7.895 7.895 7.535 0.360 RESID 116 (V): N 124.542 124.542 119.362 5.180 RESID 116 (V): HA 4.020 4.020 4.455 -0.435 RESID 116 (V): CA 61.601 61.601 60.186 1.415 RESID 116 (V): CB 31.739 31.739 35.235 -3.496 RESID 116 (V): H 8.095 8.095 7.420 0.675 RESID 117 (K): N 128.363 128.363 126.457 1.906 RESID 117 (K): HA 4.183 4.183 4.288 -0.105 RESID 117 (K): CA 57.085 57.085 57.168 -0.083 RESID 117 (K): CB 31.812 31.812 33.056 -1.244 RESID 117 (K): H 9.102 9.102 8.966 0.136 RESID 118 (G): N 116.049 116.049 109.848 6.201 RESID 118 (G): CA 47.668 47.668 46.417 1.251 RESID 118 (G): H 9.300 9.300 8.958 0.342 RESID 119 (E): N 118.512 118.512 118.196 0.316 RESID 119 (E): HA 4.226 4.226 4.416 -0.190 RESID 119 (E): CA 59.523 59.523 57.680 1.843 RESID 119 (E): CB 28.813 28.813 29.965 -1.152 RESID 119 (E): H 9.501 9.501 8.210 1.291 RESID 120 (D): N 121.262 121.262 120.855 0.407 RESID 120 (D): HA 4.579 4.579 4.504 0.075 RESID 120 (D): CA 56.559 56.559 57.169 -0.610 RESID 120 (D): CB 39.632 39.632 40.928 -1.296 RESID 120 (D): H 7.088 7.088 7.920 -0.832 RESID 121 (Y): N 123.619 123.619 120.845 2.774 RESID 121 (Y): HA 3.722 3.722 4.056 -0.334 RESID 121 (Y): CA 62.151 62.151 62.645 -0.494 RESID 121 (Y): CB 38.002 38.002 38.436 -0.434 RESID 121 (Y): H 7.986 7.986 7.682 0.304 RESID 122 (D): N 119.702 119.702 118.341 1.361 RESID 122 (D): HA 4.254 4.254 4.295 -0.041 RESID 122 (D): CA 57.122 57.122 57.581 -0.459 RESID 122 (D): CB 39.611 39.611 40.720 -1.109 RESID 122 (D): H 8.812 8.812 8.504 0.308 RESID 123 (A): N 121.138 121.138 121.795 -0.657 RESID 123 (A): HA 4.226 4.226 4.089 0.137 RESID 123 (A): CA 54.230 54.230 54.934 -0.704 RESID 123 (A): CB 18.126 18.126 18.541 -0.416 RESID 123 (A): H 7.696 7.696 8.003 -0.307 RESID 124 (A): N 120.299 120.299 122.103 -1.804 RESID 124 (A): HA 4.106 4.106 4.034 0.072 RESID 124 (A): CA 54.326 54.326 54.754 -0.428 RESID 124 (A): CB 18.565 18.565 18.089 0.476 RESID 124 (A): H 7.935 7.935 8.021 -0.086 RESID 125 (W): N 121.357 121.357 119.889 1.468 RESID 125 (W): HA 3.476 3.476 4.177 -0.701 RESID 125 (W): CA 61.463 61.463 60.644 0.819 RESID 125 (W): CB 28.377 28.377 29.320 -0.943 RESID 125 (W): H 8.948 8.948 8.217 0.731 RESID 126 (N): N 110.817 110.817 114.013 -3.196 RESID 126 (N): HA 4.843 4.843 4.648 0.195 RESID 126 (N): CA 52.522 52.522 52.610 -0.088 RESID 126 (N): CB 40.070 40.070 39.405 0.665 RESID 126 (N): H 7.024 7.024 7.788 -0.764 RESID 127 (S): N 116.650 116.650 115.477 1.173 RESID 127 (S): HA 4.472 4.472 4.262 0.210 RESID 127 (S): CA 58.535 58.535 55.652 2.883 RESID 127 (S): CB 65.513 65.513 65.006 0.507 RESID 127 (S): H 7.831 7.831 7.762 0.069 RESID 128 (F): HA 4.278 4.278 4.294 -0.016 RESID 128 (F): CA 61.055 61.055 59.273 1.782 RESID 128 (F): CB 38.368 38.368 37.499 0.869 RESID 129 (V): N 120.058 120.058 120.880 -0.822 RESID 129 (V): HA 3.714 3.714 3.648 0.066 RESID 129 (V): CA 65.672 65.672 66.778 -1.106 RESID 129 (V): CB 31.778 31.778 31.210 0.568 RESID 129 (V): H 8.340 8.340 7.995 0.345 RESID 130 (V): N 122.552 122.552 118.571 3.981 RESID 130 (V): HA 3.511 3.511 3.585 -0.074 RESID 130 (V): CA 66.834 66.834 67.145 -0.311 RESID 130 (V): CB 31.224 31.224 31.272 -0.048 RESID 130 (V): H 7.163 7.163 7.874 -0.711 RESID 131 (K): N 122.079 122.079 119.603 2.476 RESID 131 (K): HA 3.756 3.756 3.846 -0.090 RESID 131 (K): CA 59.734 59.734 59.193 0.541 RESID 131 (K): CB 31.518 31.518 31.572 -0.054 RESID 131 (K): H 7.852 7.852 7.545 0.307 RESID 132 (S): N 115.836 115.836 115.652 0.184 RESID 132 (S): HA 4.155 4.155 4.238 -0.083 RESID 132 (S): CA 61.022 61.022 61.722 -0.700 RESID 132 (S): CB 62.309 62.309 63.071 -0.762 RESID 132 (S): H 8.258 8.258 8.222 0.036 RESID 133 (L): N 124.754 124.754 122.705 2.049 RESID 133 (L): HA 4.197 4.197 3.949 0.248 RESID 133 (L): CA 57.564 57.564 58.074 -0.510 RESID 133 (L): CB 44.161 44.161 42.014 2.147 RESID 133 (L): H 8.140 8.140 7.749 0.391 RESID 134 (V): N 123.461 123.461 118.897 4.564 RESID 134 (V): HA 3.281 3.281 3.681 -0.400 RESID 134 (V): CA 68.857 68.857 66.709 2.148 RESID 134 (V): CB 30.856 30.856 31.550 -0.694 RESID 134 (V): H 8.718 8.718 8.488 0.230 RESID 135 (A): N 121.739 121.739 121.248 0.491 RESID 135 (A): HA 4.164 4.164 4.006 0.158 RESID 135 (A): CA 54.929 54.929 55.027 -0.098 RESID 135 (A): CB 17.426 17.426 18.386 -0.960 RESID 135 (A): H 7.513 7.513 7.656 -0.143 RESID 136 (Q): N 119.033 119.033 118.410 0.623 RESID 136 (Q): HA 4.076 4.076 3.972 0.104 RESID 136 (Q): CA 59.109 59.109 58.319 0.790 RESID 136 (Q): CB 29.085 29.085 27.889 1.196 RESID 136 (Q): H 8.473 8.473 8.116 0.357 RESID 137 (Q): N 119.734 119.734 118.834 0.900 RESID 137 (Q): HA 3.512 3.512 4.134 -0.622 RESID 137 (Q): CA 59.882 59.882 58.671 1.211 RESID 137 (Q): CB 30.843 30.843 28.286 2.557 RESID 137 (Q): H 7.995 7.995 7.753 0.242 RESID 138 (E): N 121.309 121.309 120.758 0.551 RESID 138 (E): HA 3.935 3.935 3.990 -0.055 RESID 138 (E): CA 58.977 58.977 59.418 -0.441 RESID 138 (E): CB 28.965 28.965 29.422 -0.457 RESID 138 (E): H 8.291 8.291 8.402 -0.111 RESID 139 (K): N 122.121 122.121 118.032 4.089 RESID 139 (K): HA 4.117 4.117 4.138 -0.021 RESID 139 (K): CA 58.924 58.924 57.999 0.925 RESID 139 (K): CB 32.592 32.592 32.574 0.018 RESID 139 (K): H 8.603 8.603 8.091 0.512 RESID 140 (A): N 120.286 120.286 117.420 2.866 RESID 140 (A): HA 4.410 4.410 4.652 -0.242 RESID 140 (A): CA 55.063 55.063 52.489 2.574 RESID 140 (A): CB 18.446 18.446 20.420 -1.974 RESID 140 (A): H 8.140 8.140 7.357 0.783 RESID 141 (A): N 116.994 116.994 118.985 -1.991 RESID 141 (A): HA 3.648 3.648 4.543 -0.895 RESID 141 (A): CA 54.515 54.515 52.253 2.262 RESID 141 (A): CB 18.001 18.001 21.116 -3.115 RESID 141 (A): H 7.251 7.251 8.036 -0.785 RESID 142 (A): N 121.272 121.272 119.644 1.628 RESID 142 (A): HA 4.184 4.184 4.513 -0.329 RESID 142 (A): CA 54.657 54.657 51.829 2.828 RESID 142 (A): CB 18.217 18.217 19.339 -1.122 RESID 142 (A): H 7.940 7.940 7.972 -0.032 RESID 143 (D): N 121.599 121.599 119.951 1.648 RESID 143 (D): HA 4.336 4.336 4.466 -0.130 RESID 143 (D): CA 56.975 56.975 56.577 0.398 RESID 143 (D): CB 40.035 40.035 41.545 -1.510 RESID 143 (D): H 9.272 9.272 8.456 0.816 RESID 144 (L): HA 4.111 4.111 4.641 -0.530 RESID 144 (L): CA 54.547 54.547 55.439 -0.892 RESID 144 (L): CB 41.055 41.055 41.458 -0.403 RESID 145 (Q): N 116.940 116.940 119.058 -2.118 RESID 145 (Q): HA 3.752 3.752 4.503 -0.751 RESID 145 (Q): CA 55.823 55.823 55.807 0.016 RESID 145 (Q): CB 26.132 26.132 29.098 -2.966 RESID 145 (Q): H 7.750 7.750 8.447 -0.697 RESID 146 (L): N 119.399 119.399 120.585 -1.186 RESID 146 (L): HA 3.886 3.886 4.723 -0.837 RESID 146 (L): CA 56.313 56.313 54.355 1.958 RESID 146 (L): CB 43.142 43.142 44.469 -1.327 RESID 146 (L): H 7.516 7.516 7.598 -0.082 RESID 147 (Q): N 123.118 123.118 121.418 1.700 RESID 147 (Q): HA 4.147 4.147 4.499 -0.352 RESID 147 (Q): CA 54.867 54.867 54.941 -0.074 RESID 147 (Q): CB 30.525 30.525 30.356 0.169 RESID 147 (Q): H 8.895 8.895 8.449 0.446 RESID 148 (G): N 106.555 106.555 108.421 -1.866 RESID 148 (G): CA 45.104 45.104 44.268 0.836 RESID 148 (G): H 7.275 7.275 7.932 -0.657 RESID 149 (V): N 110.030 110.030 114.965 -4.935 RESID 149 (V): HA 4.471 4.471 4.529 -0.058 RESID 149 (V): CA 57.637 57.637 59.080 -1.442 RESID 149 (V): CB 34.682 34.682 31.590 3.092 RESID 149 (V): H 8.267 8.267 8.237 0.030 RESID 150 (P): HA 4.810 4.810 4.845 -0.035 RESID 150 (P): CA 62.144 62.144 62.772 -0.628 RESID 150 (P): CB 34.926 34.926 32.618 2.308 RESID 151 (A): N 123.567 123.567 121.566 2.001 RESID 151 (A): HA 4.885 4.885 4.729 0.156 RESID 151 (A): CA 51.625 51.625 51.580 0.045 RESID 151 (A): CB 24.847 24.847 22.635 2.212 RESID 151 (A): H 8.249 8.249 8.941 -0.692 RESID 152 (M): N 121.866 121.866 122.761 -0.895 RESID 152 (M): HA 5.724 5.724 5.139 0.585 RESID 152 (M): CA 55.487 55.487 54.894 0.593 RESID 152 (M): CB 36.830 36.830 35.482 1.348 RESID 152 (M): H 8.610 8.610 8.577 0.033 RESID 153 (Y): N 124.782 124.782 124.350 0.432 RESID 153 (Y): HA 5.754 5.754 5.460 0.294 RESID 153 (Y): CA 56.208 56.208 56.814 -0.606 RESID 153 (Y): CB 42.990 42.990 41.660 1.330 RESID 153 (Y): H 9.685 9.685 8.397 1.288 RESID 154 (V): N 121.914 121.914 118.673 3.241 RESID 154 (V): CB 34.660 34.660 35.357 -0.697 RESID 154 (V): H 9.441 9.441 8.919 0.522 RESID 155 (N): HA 4.739 4.739 4.343 0.396 RESID 155 (N): CA 54.473 54.473 54.456 0.017 RESID 155 (N): CB 37.154 37.154 38.597 -1.443 RESID 156 (G): N 106.059 106.059 103.489 2.570 RESID 156 (G): CA 46.186 46.186 45.972 0.214 RESID 156 (G): H 9.354 9.354 8.732 0.622 RESID 157 (K): N 114.357 114.357 112.583 1.774 RESID 157 (K): HA 4.552 4.552 4.419 0.133 RESID 157 (K): CA 56.755 56.755 56.226 0.529 RESID 157 (K): CB 36.788 36.788 34.585 2.203 RESID 157 (K): H 7.877 7.877 8.119 -0.242 RESID 158 (Y): N 117.900 117.900 119.886 -1.986 RESID 158 (Y): HA 5.864 5.864 5.224 0.640 RESID 158 (Y): CA 54.856 54.856 56.624 -1.768 RESID 158 (Y): CB 42.879 42.879 42.552 0.327 RESID 158 (Y): H 7.876 7.876 8.334 -0.458 RESID 159 (Q): N 125.094 125.094 118.867 6.227 RESID 159 (Q): HA 4.753 4.753 4.964 -0.211 RESID 159 (Q): CA 53.406 53.406 54.117 -0.711 RESID 159 (Q): CB 31.849 31.849 31.162 0.687 RESID 159 (Q): H 9.701 9.701 9.251 0.450 RESID 160 (L): N 131.941 131.941 124.453 7.488 RESID 160 (L): HA 4.011 4.011 4.160 -0.149 RESID 160 (L): CA 53.995 53.995 55.570 -1.575 RESID 160 (L): CB 40.075 40.075 41.880 -1.805 RESID 160 (L): H 8.551 8.551 8.444 0.107 RESID 161 (N): N 118.639 118.639 121.428 -2.789 RESID 161 (N): HA 5.496 5.496 5.253 0.243 RESID 161 (N): CA 49.769 49.769 50.411 -0.642 RESID 161 (N): CB 38.911 38.911 39.776 -0.865 RESID 161 (N): H 8.285 8.285 8.503 -0.218 RESID 162 (P): HA 4.789 4.789 4.863 -0.074 RESID 162 (P): CA 64.774 64.774 64.923 -0.149 RESID 162 (P): CB 32.178 32.178 32.561 -0.383 RESID 163 (Q): N 116.006 116.006 117.184 -1.178 RESID 163 (Q): HA 4.226 4.226 4.325 -0.099 RESID 163 (Q): CA 57.966 57.966 57.191 0.775 RESID 163 (Q): CB 27.976 27.976 28.354 -0.378 RESID 163 (Q): H 8.086 8.086 8.550 -0.464 RESID 164 (G): N 107.393 107.393 107.794 -0.401 RESID 164 (G): CA 44.603 44.603 44.863 -0.260 RESID 164 (G): H 8.030 8.030 7.818 0.212 RESID 165 (M): N 119.802 119.802 118.246 1.556 RESID 165 (M): HA 4.636 4.636 4.822 -0.186 RESID 165 (M): CA 54.567 54.567 54.409 0.158 RESID 165 (M): CB 34.464 34.464 36.773 -2.309 RESID 165 (M): H 7.451 7.451 7.540 -0.089 RESID 166 (D): N 121.681 121.681 121.893 -0.212 RESID 166 (D): HA 4.633 4.633 4.785 -0.152 RESID 166 (D): CA 54.181 54.181 53.944 0.237 RESID 166 (D): CB 40.653 40.653 39.937 0.716 RESID 166 (D): H 8.694 8.694 8.971 -0.277 RESID 167 (T): N 112.609 112.609 114.622 -2.013 RESID 167 (T): HA 4.224 4.224 4.256 -0.032 RESID 167 (T): CA 60.340 60.340 63.340 -3.000 RESID 167 (T): CB 68.416 68.416 68.441 -0.025 RESID 167 (T): H 7.860 7.860 8.202 -0.342 RESID 168 (S): N 118.936 118.936 116.432 2.504 RESID 168 (S): HA 4.158 4.158 4.392 -0.234 RESID 168 (S): CA 60.874 60.874 60.265 0.609 RESID 168 (S): CB 63.123 63.123 63.379 -0.256 RESID 168 (S): H 8.739 8.739 8.071 0.668 RESID 169 (N): N 117.875 117.875 117.187 0.688 RESID 169 (N): HA 4.773 4.773 4.948 -0.175 RESID 169 (N): CA 52.348 52.348 53.146 -0.798 RESID 169 (N): CB 40.692 40.692 39.933 0.759 RESID 169 (N): H 7.341 7.341 7.686 -0.345 RESID 170 (M): N 123.431 123.431 116.759 6.672 RESID 170 (M): HA 4.600 4.600 4.015 0.585 RESID 170 (M): CA 57.233 57.233 58.925 -1.692 RESID 170 (M): CB 32.751 32.751 30.117 2.634 RESID 170 (M): H 9.186 9.186 8.064 1.122 RESID 171 (D): N 120.825 120.825 119.947 0.878 RESID 171 (D): HA 4.493 4.493 4.380 0.113 RESID 171 (D): CA 57.506 57.506 57.786 -0.280 RESID 171 (D): CB 39.788 39.788 41.135 -1.347 RESID 171 (D): H 8.232 8.232 8.303 -0.071 RESID 172 (V): N 122.666 122.666 119.560 3.106 RESID 172 (V): HA 3.778 3.778 3.767 0.011 RESID 172 (V): CA 65.539 65.539 65.987 -0.448 RESID 172 (V): CB 31.855 31.855 31.263 0.592 RESID 172 (V): H 7.872 7.872 7.901 -0.029 RESID 173 (F): N 121.872 121.872 120.853 1.019 RESID 173 (F): HA 4.380 4.380 4.189 0.191 RESID 173 (F): CA 61.464 61.464 61.869 -0.405 RESID 173 (F): CB 39.274 39.274 38.713 0.561 RESID 173 (F): H 8.250 8.250 7.859 0.391 RESID 174 (V): N 117.535 117.535 119.201 -1.666 RESID 174 (V): HA 3.043 3.043 3.225 -0.182 RESID 174 (V): CA 66.903 66.903 66.045 0.858 RESID 174 (V): CB 31.371 31.371 30.958 0.413 RESID 174 (V): H 8.138 8.138 7.910 0.228 RESID 175 (A): N 121.129 121.129 122.704 -1.575 RESID 175 (A): HA 4.126 4.126 3.915 0.211 RESID 175 (A): CA 54.768 54.768 55.193 -0.425 RESID 175 (A): CB 18.015 18.015 18.386 -0.371 RESID 175 (A): H 7.396 7.396 8.425 -1.029 RESID 176 (Q): N 120.043 120.043 116.698 3.345 RESID 176 (Q): HA 4.079 4.079 4.139 -0.060 RESID 176 (Q): CA 58.962 58.962 57.744 1.218 RESID 176 (Q): CB 28.049 28.049 29.191 -1.142 RESID 176 (Q): H 8.721 8.721 7.609 1.112 RESID 177 (Y): N 127.981 127.981 123.335 4.646 RESID 177 (Y): HA 3.591 3.591 3.959 -0.368 RESID 177 (Y): CA 61.562 61.562 61.711 -0.149 RESID 177 (Y): CB 37.978 37.978 38.155 -0.177 RESID 177 (Y): H 9.002 9.002 8.238 0.764 RESID 178 (A): N 119.796 119.796 119.210 0.586 RESID 178 (A): HA 4.030 4.030 3.921 0.108 RESID 178 (A): CA 55.405 55.405 55.112 0.292 RESID 178 (A): CB 17.969 17.969 17.873 0.096 RESID 178 (A): H 8.392 8.392 8.102 0.290 RESID 179 (D): N 117.823 117.823 118.006 -0.183 RESID 179 (D): HA 4.419 4.419 4.261 0.158 RESID 179 (D): CA 57.296 57.296 57.730 -0.434 RESID 179 (D): CB 41.803 41.803 40.597 1.206 RESID 179 (D): H 8.379 8.379 7.944 0.435 RESID 180 (T): N 117.846 117.846 115.176 2.670 RESID 180 (T): HA 4.179 4.179 3.996 0.183 RESID 180 (T): CA 67.378 67.378 65.944 1.434 RESID 180 (T): CB 67.733 67.733 68.456 -0.723 RESID 180 (T): H 8.255 8.255 7.645 0.610 RESID 181 (V): N 120.101 120.101 121.915 -1.814 RESID 181 (V): HA 3.181 3.181 3.412 -0.231 RESID 181 (V): CA 67.780 67.780 66.639 1.141 RESID 181 (V): CB 30.931 30.931 31.256 -0.325 RESID 181 (V): H 7.772 7.772 7.834 -0.062 RESID 182 (K): N 119.144 119.144 118.543 0.601 RESID 182 (K): HA 3.630 3.630 3.865 -0.235 RESID 182 (K): CA 60.361 60.361 59.471 0.890 RESID 182 (K): CB 32.280 32.280 32.141 0.139 RESID 182 (K): H 7.758 7.758 7.631 0.127 RESID 183 (Q): N 116.269 116.269 118.169 -1.900 RESID 183 (Q): HA 3.985 3.985 3.973 0.012 RESID 183 (Q): CA 59.283 59.283 59.115 0.168 RESID 183 (Q): CB 29.323 29.323 28.636 0.688 RESID 183 (Q): H 8.114 8.114 7.979 0.135 RESID 184 (L): N 119.688 119.688 117.995 1.693 RESID 184 (L): HA 3.635 3.635 3.705 -0.070 RESID 184 (L): CA 57.041 57.041 56.544 0.497 RESID 184 (L): CB 42.060 42.060 41.364 0.696 RESID 184 (L): H 8.000 8.000 7.560 0.440 RESID 185 (V): N 121.017 121.017 116.907 4.110 RESID 185 (V): HA 3.512 3.512 3.730 -0.218 RESID 185 (V): CA 65.742 65.742 65.652 0.090 RESID 185 (V): CB 31.564 31.564 31.459 0.105 RESID 185 (V): H 8.494 8.494 7.760 0.734 RESID 186 (E): N 117.535 117.535 119.119 -1.584 RESID 186 (E): HA 4.120 4.120 4.211 -0.091 RESID 186 (E): CA 57.159 57.159 58.374 -1.215 RESID 186 (E): CB 29.789 29.789 29.815 -0.026 RESID 186 (E): H 7.541 7.541 7.619 -0.078 RESID 187 (K): N 121.929 121.929 119.941 1.988 RESID 187 (K): HA 4.126 4.126 4.292 -0.166 RESID 187 (K): CA 57.748 57.748 55.451 2.297 RESID 187 (K): CB 32.718 32.718 30.957 1.761 RESID 187 (K): H 7.358 7.358 7.559 -0.201 N HA C CA CB H RESID 1 (A): 5.183 0.470 ----- -1.346 1.376 -0.237 RESID 2 (Q): 4.243 -0.043 ----- -0.331 -2.513 0.093 RESID 3 (I): 0.741 -0.533 ----- 1.530 -1.705 0.266 RESID 4 (T): 0.373 -0.060 ----- 0.283 1.245 -0.079 RESID 5 (D): 2.176 0.405 ----- 0.646 1.445 -0.189 RESID 6 (G): 3.461 ----- ----- -0.384 ----- -0.081 RESID 7 (K): 1.608 0.083 ----- -0.022 -1.734 0.470 RESID 8 (Q): -0.393 -0.326 ----- 1.270 -2.983 0.664 RESID 9 (Y): -1.916 -0.428 ----- -0.787 -0.314 0.121 RESID 10 (I): 1.091 -0.057 ----- 0.518 0.243 0.028 RESID 11 (T): 8.053 -0.248 ----- 2.790 -1.992 0.879 RESID 12 (L): 7.492 -0.246 ----- 1.254 -1.147 0.593 RESID 13 (D): 2.153 -0.101 ----- -0.111 -0.691 0.180 RESID 14 (K): -0.208 0.076 ----- -1.210 -0.216 -0.367 RESID 15 (P): ----- 0.078 ----- -0.589 2.569 ----- RESID 16 (I): ----- 0.153 ----- -1.782 -2.616 ----- RESID 17 (A): 4.577 0.427 ----- -0.443 1.138 -0.296 RESID 18 (G): ----- ----- ----- 0.438 ----- ----- RESID 20 (P): ----- -0.005 ----- 0.668 -0.652 ----- RESID 23 (L): ----- 0.597 ----- -1.457 -0.388 ----- RESID 24 (E): 7.168 0.544 ----- -2.261 1.114 0.716 RESID 25 (F): -4.091 0.540 ----- -1.168 1.713 0.345 RESID 26 (F): -1.290 -0.358 ----- -0.712 2.084 -0.031 RESID 27 (S): -3.612 -0.839 ----- -0.715 -0.734 -1.681 RESID 28 (F): 12.599 0.290 ----- 5.821 0.683 2.681 RESID 29 (Y): -2.073 -0.149 ----- 1.236 1.893 0.846 RESID 30 (C): 4.052 0.337 ----- -3.531 19.486 -0.553 RESID 31 (P): ----- 0.268 ----- 0.993 -0.250 ----- RESID 32 (H): ----- 0.167 ----- -0.842 1.851 ----- RESID 33 (C): -0.209 0.271 ----- 0.939 8.407 0.185 RESID 34 (Y): 2.772 -1.709 ----- -2.119 -0.979 -0.588 RESID 35 (Q): 1.156 -0.232 ----- -0.584 -0.338 -0.470 RESID 36 (F): 4.675 -0.193 ----- -0.243 0.129 0.255 RESID 37 (E): 1.043 -0.077 ----- 2.307 0.069 -0.063 RESID 38 (E): -3.616 -0.038 ----- -0.939 -2.343 -0.202 RESID 39 (V): -1.307 -0.044 ----- 1.296 -0.568 -0.593 RESID 40 (L): -1.429 0.058 ----- -0.886 1.075 0.192 RESID 41 (H): -2.845 0.211 ----- -1.579 -1.181 -0.912 RESID 42 (V): -0.502 -0.553 ----- 1.834 -0.539 0.145 RESID 43 (S): -2.632 -0.020 ----- -0.772 -0.357 0.176 RESID 44 (D): 1.516 0.008 ----- -0.144 0.347 -0.537 RESID 45 (N): 1.493 -0.232 ----- 1.256 0.765 -0.051 RESID 46 (V): 0.048 -0.273 ----- 0.125 -0.622 0.399 RESID 47 (R): 0.662 -0.196 ----- 0.628 1.119 0.482 RESID 48 (Q): -3.749 -0.062 ----- -0.206 0.246 -0.084 RESID 49 (K): 1.078 -0.129 ----- -0.397 -0.715 -0.372 RESID 50 (L): -3.304 0.070 ----- -0.663 -0.885 -0.081 RESID 51 (P): ----- -0.038 ----- 0.132 -1.006 ----- RESID 52 (E): 4.579 0.025 ----- 0.995 0.863 0.257 RESID 53 (G): 0.592 ----- ----- -0.872 ----- 0.575 RESID 54 (T): -2.380 -0.007 ----- 0.440 0.537 -0.079 RESID 55 (K): 1.981 0.055 ----- -0.116 0.088 0.776 RESID 56 (M): 1.467 0.845 ----- -2.428 0.996 -0.019 RESID 57 (T): 10.779 -0.170 ----- 0.879 0.089 0.441 RESID 58 (K): 4.109 0.457 ----- -2.657 1.105 0.426 RESID 59 (Y): 4.489 0.766 ----- -3.044 -0.102 0.476 RESID 60 (H): 7.058 -0.933 ----- 2.325 -0.984 1.411 RESID 61 (V): -1.150 0.034 ----- -2.251 -2.363 -1.650 RESID 62 (E): ----- -0.436 ----- 0.373 0.189 ----- RESID 63 (F): -10.541 0.238 ----- -1.419 -2.333 -1.358 RESID 64 (L): -0.591 1.154 ----- -1.031 2.798 -1.214 RESID 65 (G): 0.212 ----- ----- -1.019 ----- 0.254 RESID 66 (P): ----- 0.112 ----- 0.166 -0.323 ----- RESID 67 (L): -4.475 0.915 ----- -1.460 -0.852 -0.731 RESID 68 (G): 0.164 ----- ----- 2.445 ----- -0.089 RESID 69 (K): 5.753 -0.333 ----- 4.562 -0.434 1.329 RESID 70 (D): 1.544 0.125 ----- 0.849 0.369 0.701 RESID 71 (L): -0.869 0.520 ----- -0.467 1.765 1.304 RESID 72 (T): 5.834 1.266 ----- 1.456 0.608 0.350 RESID 73 (Q): 4.431 -0.109 ----- 0.873 -2.434 0.269 RESID 74 (A): 1.088 0.041 ----- -0.016 0.719 0.956 RESID 75 (W): 0.573 0.576 ----- -1.168 -0.337 0.187 RESID 76 (A): -2.521 0.020 ----- -0.373 1.981 -0.175 RESID 77 (V): 0.739 -0.309 ----- 0.373 -1.285 0.597 RESID 78 (A): -0.567 0.007 ----- -0.382 -0.462 0.759 RESID 79 (I): -0.340 0.168 ----- -0.787 0.486 -0.021 RESID 80 (A): 3.543 -0.149 ----- 0.232 -0.821 0.819 RESID 81 (L): -2.305 -0.052 ----- 0.011 0.787 0.513 RESID 82 (G): 2.894 ----- ----- 1.133 ----- 0.422 RESID 83 (V): -3.699 0.514 ----- -1.736 -1.197 0.390 RESID 84 (E): 4.058 -0.198 ----- 0.931 0.537 2.067 RESID 85 (D): 0.903 0.052 ----- 0.298 -0.248 0.136 RESID 86 (K): 2.203 0.095 ----- 0.269 -0.334 -0.068 RESID 87 (I): -6.394 -0.219 ----- -1.373 2.002 -0.282 RESID 88 (T): 2.970 -0.483 ----- 5.344 -0.850 -0.000 RESID 89 (A): -1.697 0.163 ----- 1.192 -1.459 0.475 RESID 90 (P): ----- 0.135 ----- -0.520 0.160 ----- RESID 91 (M): 0.969 0.039 ----- -1.627 -2.312 0.351 RESID 92 (F): 2.315 0.223 ----- 4.082 1.195 -0.136 RESID 93 (E): -3.043 -0.010 ----- -0.570 -0.186 -0.334 RESID 94 (A): 2.955 -0.188 ----- 0.195 -0.236 0.473 RESID 95 (V): -1.462 -0.059 ----- 1.221 -0.191 0.797 RESID 96 (Q): -5.319 0.327 ----- 0.597 0.650 0.044 RESID 97 (K): -1.297 0.616 ----- -1.406 -0.442 0.513 RESID 98 (T): 2.493 -0.040 ----- 0.443 -1.746 0.509 RESID 99 (Q): -2.234 0.119 ----- -0.144 -0.896 -1.283 RESID 100 (T): -4.649 0.148 ----- -2.399 -1.006 0.370 RESID 101 (V): -1.596 0.352 ----- -2.071 0.492 -0.406 RESID 102 (Q): 2.501 -0.130 ----- -0.634 -1.313 1.031 RESID 103 (S): 2.355 0.082 ----- -0.006 1.658 0.213 RESID 104 (V): -3.193 -0.232 ----- -0.139 -0.187 0.149 RESID 105 (A): 5.516 -0.044 ----- 0.451 0.101 -0.261 RESID 106 (D): 1.075 -0.362 ----- 0.637 1.092 -0.568 RESID 107 (I): 0.122 -0.775 ----- 1.390 -0.387 -0.090 RESID 108 (R): -0.168 -0.602 ----- -0.464 1.027 -1.459 RESID 109 (K): -2.209 -0.178 ----- -0.582 -0.026 -0.779 RESID 110 (V): -1.175 -0.086 ----- -0.032 -0.364 -0.415 RESID 111 (F): -0.204 -0.204 ----- -0.950 0.162 -0.324 RESID 112 (V): 2.318 0.615 ----- -1.327 -0.155 0.613 RESID 113 (D): 2.935 0.032 ----- -0.346 -1.339 0.624 RESID 114 (A): 3.201 0.168 ----- -0.810 -1.178 -0.499 RESID 115 (G): 0.570 ----- ----- 0.661 ----- 0.360 RESID 116 (V): 5.180 -0.435 ----- 1.415 -3.496 0.675 RESID 117 (K): 1.906 -0.105 ----- -0.083 -1.244 0.136 RESID 118 (G): 6.201 ----- ----- 1.251 ----- 0.342 RESID 119 (E): 0.316 -0.190 ----- 1.843 -1.152 1.291 RESID 120 (D): 0.407 0.075 ----- -0.610 -1.296 -0.832 RESID 121 (Y): 2.774 -0.334 ----- -0.494 -0.434 0.304 RESID 122 (D): 1.361 -0.041 ----- -0.459 -1.109 0.308 RESID 123 (A): -0.657 0.137 ----- -0.704 -0.416 -0.307 RESID 124 (A): -1.804 0.072 ----- -0.428 0.476 -0.086 RESID 125 (W): 1.468 -0.701 ----- 0.819 -0.943 0.731 RESID 126 (N): -3.196 0.195 ----- -0.088 0.665 -0.764 RESID 127 (S): 1.173 0.210 ----- 2.883 0.507 0.069 RESID 128 (F): ----- -0.016 ----- 1.782 0.869 ----- RESID 129 (V): -0.822 0.066 ----- -1.106 0.568 0.345 RESID 130 (V): 3.981 -0.074 ----- -0.311 -0.048 -0.711 RESID 131 (K): 2.476 -0.090 ----- 0.541 -0.054 0.307 RESID 132 (S): 0.184 -0.083 ----- -0.700 -0.762 0.036 RESID 133 (L): 2.049 0.248 ----- -0.510 2.147 0.391 RESID 134 (V): 4.564 -0.400 ----- 2.148 -0.694 0.230 RESID 135 (A): 0.491 0.158 ----- -0.098 -0.960 -0.143 RESID 136 (Q): 0.623 0.104 ----- 0.790 1.196 0.357 RESID 137 (Q): 0.900 -0.622 ----- 1.211 2.557 0.242 RESID 138 (E): 0.551 -0.055 ----- -0.441 -0.457 -0.111 RESID 139 (K): 4.089 -0.021 ----- 0.925 0.018 0.512 RESID 140 (A): 2.866 -0.242 ----- 2.574 -1.974 0.783 RESID 141 (A): -1.991 -0.895 ----- 2.262 -3.115 -0.785 RESID 142 (A): 1.628 -0.329 ----- 2.828 -1.122 -0.032 RESID 143 (D): 1.648 -0.130 ----- 0.398 -1.510 0.816 RESID 144 (L): ----- -0.530 ----- -0.892 -0.403 ----- RESID 145 (Q): -2.118 -0.751 ----- 0.016 -2.966 -0.697 RESID 146 (L): -1.186 -0.837 ----- 1.958 -1.327 -0.082 RESID 147 (Q): 1.700 -0.352 ----- -0.074 0.169 0.446 RESID 148 (G): -1.866 ----- ----- 0.836 ----- -0.657 RESID 149 (V): -4.935 -0.058 ----- -1.442 3.092 0.030 RESID 150 (P): ----- -0.035 ----- -0.628 2.308 ----- RESID 151 (A): 2.001 0.156 ----- 0.045 2.212 -0.692 RESID 152 (M): -0.895 0.585 ----- 0.593 1.348 0.033 RESID 153 (Y): 0.432 0.294 ----- -0.606 1.330 1.288 RESID 154 (V): 3.241 ----- ----- ----- -0.697 0.522 RESID 155 (N): ----- 0.396 ----- 0.017 -1.443 ----- RESID 156 (G): 2.570 ----- ----- 0.214 ----- 0.622 RESID 157 (K): 1.774 0.133 ----- 0.529 2.203 -0.242 RESID 158 (Y): -1.986 0.640 ----- -1.768 0.327 -0.458 RESID 159 (Q): 6.227 -0.211 ----- -0.711 0.687 0.450 RESID 160 (L): 7.488 -0.149 ----- -1.575 -1.805 0.107 RESID 161 (N): -2.789 0.243 ----- -0.642 -0.865 -0.218 RESID 162 (P): ----- -0.074 ----- -0.149 -0.383 ----- RESID 163 (Q): -1.178 -0.099 ----- 0.775 -0.378 -0.464 RESID 164 (G): -0.401 ----- ----- -0.260 ----- 0.212 RESID 165 (M): 1.556 -0.186 ----- 0.158 -2.309 -0.089 RESID 166 (D): -0.212 -0.152 ----- 0.237 0.716 -0.277 RESID 167 (T): -2.013 -0.032 ----- -3.000 -0.025 -0.342 RESID 168 (S): 2.504 -0.234 ----- 0.609 -0.256 0.668 RESID 169 (N): 0.688 -0.175 ----- -0.798 0.759 -0.345 RESID 170 (M): 6.672 0.585 ----- -1.692 2.634 1.122 RESID 171 (D): 0.878 0.113 ----- -0.280 -1.347 -0.071 RESID 172 (V): 3.106 0.011 ----- -0.448 0.592 -0.029 RESID 173 (F): 1.019 0.191 ----- -0.405 0.561 0.391 RESID 174 (V): -1.666 -0.182 ----- 0.858 0.413 0.228 RESID 175 (A): -1.575 0.211 ----- -0.425 -0.371 -1.029 RESID 176 (Q): 3.345 -0.060 ----- 1.218 -1.142 1.112 RESID 177 (Y): 4.646 -0.368 ----- -0.149 -0.177 0.764 RESID 178 (A): 0.586 0.108 ----- 0.292 0.096 0.290 RESID 179 (D): -0.183 0.158 ----- -0.434 1.206 0.435 RESID 180 (T): 2.670 0.183 ----- 1.434 -0.723 0.610 RESID 181 (V): -1.814 -0.231 ----- 1.141 -0.325 -0.062 RESID 182 (K): 0.601 -0.235 ----- 0.890 0.139 0.127 RESID 183 (Q): -1.900 0.012 ----- 0.168 0.688 0.135 RESID 184 (L): 1.693 -0.070 ----- 0.497 0.696 0.440 RESID 185 (V): 4.110 -0.218 ----- 0.090 0.105 0.734 RESID 186 (E): -1.584 -0.091 ----- -1.215 -0.026 -0.078 RESID 187 (K): 1.988 -0.166 ----- 2.297 1.761 -0.201 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 168 Average Difference: -0.923 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 195 Average Difference: 0.000 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 184 Average Difference: -0.068 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 2.043 ppm Count: 174 Average Difference: -0.061 +/- 2.048 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 168 Average Difference: -0.124 +/- 0.622 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.740 0.031 RESID 0 (N): CA 53.288 53.288 53.076 0.212 RESID 0 (N): CB 38.921 38.921 39.029 -0.108 RESID 1 (A): N 125.275 125.275 123.807 1.468 RESID 1 (A): HA 4.319 4.319 4.226 0.093 RESID 1 (A): CA 52.033 52.033 52.442 -0.409 RESID 1 (A): CB 19.124 19.124 17.562 1.562 RESID 1 (A): H 8.441 8.441 7.928 0.513 RESID 2 (Q): N 121.120 121.120 118.763 2.357 RESID 2 (Q): HA 4.479 4.479 4.582 -0.103 RESID 2 (Q): CA 55.413 55.413 55.479 -0.066 RESID 2 (Q): CB 29.494 29.494 31.404 -1.910 RESID 2 (Q): H 8.334 8.334 8.099 0.235 RESID 3 (I): N 120.380 120.380 119.383 0.997 RESID 3 (I): HA 4.411 4.411 4.547 -0.136 RESID 3 (I): CA 60.793 60.793 59.618 1.175 RESID 3 (I): CB 39.691 39.691 40.107 -0.416 RESID 3 (I): H 8.197 8.197 7.934 0.263 RESID 4 (T): N 120.223 120.223 116.504 3.719 RESID 4 (T): HA 4.566 4.566 4.633 -0.067 RESID 4 (T): CA 61.500 61.500 60.923 0.577 RESID 4 (T): CB 71.727 71.727 71.040 0.687 RESID 4 (T): H 9.119 9.119 8.163 0.956 RESID 5 (D): N 128.193 128.193 124.878 3.315 RESID 5 (D): HA 3.146 3.146 2.969 0.177 RESID 5 (D): CA 55.349 55.349 54.797 0.552 RESID 5 (D): CB 41.001 41.001 38.870 2.131 RESID 5 (D): H 8.510 8.510 8.710 -0.200 RESID 6 (G): N 117.400 117.400 114.432 2.968 RESID 6 (G): CA 44.982 44.982 45.034 -0.052 RESID 6 (G): H 8.608 8.608 8.567 0.041 RESID 7 (K): N 122.122 122.122 121.337 0.785 RESID 7 (K): HA 4.602 4.602 4.397 0.205 RESID 7 (K): CA 56.664 56.664 56.972 -0.308 RESID 7 (K): CB 31.763 31.763 33.214 -1.450 RESID 7 (K): H 8.131 8.131 7.773 0.358 RESID 8 (Q): N 115.920 115.920 115.908 0.012 RESID 8 (Q): HA 4.129 4.129 4.456 -0.327 RESID 8 (Q): CA 59.067 59.067 57.071 1.996 RESID 8 (Q): CB 27.086 27.086 30.049 -2.963 RESID 8 (Q): H 8.548 8.548 7.937 0.611 RESID 9 (Y): N 112.118 112.118 114.227 -2.109 RESID 9 (Y): HA 5.118 5.118 5.436 -0.318 RESID 9 (Y): CA 54.738 54.738 55.750 -1.012 RESID 9 (Y): CB 41.177 41.177 41.385 -0.207 RESID 9 (Y): H 7.572 7.572 7.492 0.080 RESID 10 (I): N 119.488 119.488 118.236 1.252 RESID 10 (I): HA 4.581 4.581 4.657 -0.076 RESID 10 (I): CA 58.998 58.998 58.383 0.615 RESID 10 (I): CB 42.003 42.003 41.901 0.102 RESID 10 (I): H 9.365 9.365 9.380 -0.015 RESID 11 (T): N 126.054 126.054 114.276 11.778 RESID 11 (T): HA 4.837 4.837 5.485 -0.648 RESID 11 (T): CA 63.376 63.376 60.364 3.013 RESID 11 (T): CB 68.487 68.487 70.733 -2.246 RESID 11 (T): H 9.153 9.153 8.218 0.935 RESID 12 (L): N 129.370 129.370 120.625 8.745 RESID 12 (L): HA 4.249 4.249 4.676 -0.427 RESID 12 (L): CA 55.286 55.286 54.287 0.999 RESID 12 (L): CB 41.506 41.506 44.223 -2.717 RESID 12 (L): H 8.636 8.636 8.142 0.494 RESID 13 (D): N 122.179 122.179 122.496 -0.317 RESID 13 (D): HA 4.438 4.438 4.490 -0.052 RESID 13 (D): CA 55.724 55.724 55.740 -0.016 RESID 13 (D): CB 40.885 40.885 41.408 -0.524 RESID 13 (D): H 8.494 8.494 8.460 0.034 RESID 14 (K): N 119.361 119.361 119.456 -0.095 RESID 14 (K): HA 4.762 4.762 4.651 0.111 RESID 14 (K): CA 52.487 52.487 53.750 -1.263 RESID 14 (K): CB 32.903 32.903 33.069 -0.166 RESID 14 (K): H 7.714 7.714 7.993 -0.279 RESID 15 (P): HA 4.603 4.603 4.522 0.081 RESID 15 (P): CA 62.261 62.261 63.505 -1.244 RESID 15 (P): CB 32.697 32.697 31.978 0.719 RESID 16 (I): HA 4.362 4.362 4.187 0.175 RESID 16 (I): CA 58.576 58.576 60.216 -1.640 RESID 16 (I): CB 38.242 38.242 39.914 -1.672 RESID 17 (A): N 130.287 130.287 125.719 4.568 RESID 17 (A): HA 4.348 4.348 4.053 0.295 RESID 17 (A): CA 52.651 52.651 53.264 -0.613 RESID 17 (A): CB 19.344 19.344 18.001 1.343 RESID 17 (A): H 8.396 8.396 8.515 -0.119 RESID 18 (G): CA 45.218 45.218 43.817 1.401 RESID 20 (P): HA 4.401 4.401 4.397 0.003 RESID 20 (P): CA 63.392 63.392 64.206 -0.814 RESID 20 (P): CB 31.678 31.678 32.306 -0.628 RESID 23 (L): HA 5.038 5.038 4.557 0.481 RESID 23 (L): CA 52.966 52.966 54.309 -1.343 RESID 23 (L): CB 46.113 46.113 46.177 -0.064 RESID 24 (E): N 127.720 127.720 120.745 6.975 RESID 24 (E): HA 5.605 5.605 5.333 0.272 RESID 24 (E): CA 53.438 53.438 55.171 -1.733 RESID 24 (E): CB 33.704 33.704 31.955 1.749 RESID 24 (E): H 8.973 8.973 8.431 0.542 RESID 25 (F): N 121.108 121.108 121.779 -0.671 RESID 25 (F): HA 6.066 6.066 5.202 0.864 RESID 25 (F): CA 55.945 55.945 57.376 -1.431 RESID 25 (F): CB 44.006 44.006 43.194 0.812 RESID 25 (F): H 9.266 9.266 9.076 0.190 RESID 26 (F): N 120.125 120.125 120.507 -0.382 RESID 26 (F): HA 4.781 4.781 5.043 -0.262 RESID 26 (F): CA 54.838 54.838 55.241 -0.403 RESID 26 (F): CB 43.604 43.604 41.590 2.014 RESID 26 (F): H 8.957 8.957 8.421 0.536 RESID 27 (S): N 109.643 109.643 112.909 -3.266 RESID 27 (S): HA 3.584 3.584 3.785 -0.201 RESID 27 (S): CA 54.556 54.556 54.921 -0.365 RESID 27 (S): CB 64.711 64.711 65.326 -0.615 RESID 27 (S): H 6.543 6.543 8.157 -1.614 RESID 28 (F): N 132.096 132.096 122.743 9.353 RESID 28 (F): HA 4.367 4.367 3.376 0.991 RESID 28 (F): CA 62.530 62.530 57.480 5.050 RESID 28 (F): CB 38.643 38.643 38.026 0.617 RESID 28 (F): H 11.199 11.199 8.537 2.662 RESID 29 (Y): N 115.582 115.582 115.898 -0.316 RESID 29 (Y): HA 4.369 4.369 4.489 -0.120 RESID 29 (Y): CA 59.845 59.845 58.113 1.732 RESID 29 (Y): CB 39.781 39.781 38.241 1.540 RESID 29 (Y): H 8.619 8.619 7.616 1.003 RESID 30 (C): N 121.025 121.025 118.239 2.786 RESID 30 (C): HA 5.006 5.006 5.046 -0.040 RESID 30 (C): CA 52.459 52.459 55.080 -2.621 RESID 30 (C): CB 46.378 46.378 28.750 17.628 RESID 30 (C): H 7.284 7.284 7.761 -0.477 RESID 31 (P): HA 5.077 5.077 4.588 0.488 RESID 31 (P): CA 65.973 65.973 65.376 0.597 RESID 31 (P): CB 32.208 32.208 32.418 -0.210 RESID 32 (H): HA 4.604 4.604 4.155 0.449 RESID 32 (H): CA 58.447 58.447 61.292 -2.845 RESID 32 (H): CB 30.054 30.054 28.364 1.690 RESID 33 (C): N 117.365 117.365 117.482 -0.117 RESID 33 (C): HA 4.539 4.539 4.223 0.316 RESID 33 (C): CA 63.192 63.192 62.077 1.115 RESID 33 (C): CB 33.843 33.843 26.058 7.785 RESID 33 (C): H 8.921 8.921 8.728 0.193 RESID 34 (Y): N 123.491 123.491 121.060 2.431 RESID 34 (Y): HA 2.762 2.762 4.386 -1.625 RESID 34 (Y): CA 60.433 60.433 62.242 -1.809 RESID 34 (Y): CB 37.485 37.485 38.627 -1.142 RESID 34 (Y): H 7.650 7.650 7.781 -0.131 RESID 35 (Q): N 118.639 118.639 117.480 1.159 RESID 35 (Q): HA 3.712 3.712 3.887 -0.175 RESID 35 (Q): CA 58.410 58.410 58.702 -0.292 RESID 35 (Q): CB 27.933 27.933 28.208 -0.275 RESID 35 (Q): H 7.641 7.641 7.912 -0.271 RESID 36 (F): N 121.254 121.254 116.858 4.396 RESID 36 (F): HA 4.030 4.030 4.177 -0.147 RESID 36 (F): CA 60.801 60.801 59.938 0.863 RESID 36 (F): CB 38.919 38.919 38.454 0.465 RESID 36 (F): H 8.721 8.721 8.755 -0.034 RESID 37 (E): N 116.279 116.279 115.164 1.115 RESID 37 (E): HA 4.327 4.327 4.259 0.068 RESID 37 (E): CA 57.784 57.784 55.459 2.325 RESID 37 (E): CB 30.856 30.856 30.462 0.394 RESID 37 (E): H 7.705 7.705 7.404 0.301 RESID 38 (E): N 112.285 112.285 116.105 -3.820 RESID 38 (E): HA 4.006 4.006 4.037 -0.031 RESID 38 (E): CA 55.578 55.578 56.604 -1.026 RESID 38 (E): CB 29.783 29.783 31.631 -1.848 RESID 38 (E): H 7.870 7.870 7.922 -0.052 RESID 39 (V): N 117.365 117.365 118.628 -1.263 RESID 39 (V): HA 4.008 4.008 4.007 0.001 RESID 39 (V): CA 63.965 63.965 63.377 0.588 RESID 39 (V): CB 32.360 32.360 33.011 -0.652 RESID 39 (V): H 6.850 6.850 7.463 -0.613 RESID 40 (L): N 116.098 116.098 117.661 -1.563 RESID 40 (L): HA 4.093 4.093 4.141 -0.048 RESID 40 (L): CA 55.099 55.099 55.785 -0.686 RESID 40 (L): CB 43.113 43.113 42.199 0.914 RESID 40 (L): H 8.171 8.171 7.949 0.222 RESID 41 (H): N 111.930 111.930 115.014 -3.084 RESID 41 (H): HA 4.506 4.506 4.373 0.133 RESID 41 (H): CA 55.467 55.467 57.120 -1.653 RESID 41 (H): CB 25.603 25.603 26.736 -1.133 RESID 41 (H): H 6.459 6.459 7.326 -0.867 RESID 42 (V): N 120.465 120.465 120.989 -0.524 RESID 42 (V): HA 3.028 3.028 3.464 -0.436 RESID 42 (V): CA 67.972 67.972 66.430 1.542 RESID 42 (V): CB 30.886 30.886 31.186 -0.300 RESID 42 (V): H 8.621 8.621 8.300 0.321 RESID 43 (S): N 113.968 113.968 114.318 -0.350 RESID 43 (S): HA 4.002 4.002 4.043 -0.041 RESID 43 (S): CA 61.242 61.242 62.041 -0.799 RESID 43 (S): CB 62.565 62.565 62.602 -0.037 RESID 43 (S): H 8.040 8.040 8.270 -0.230 RESID 44 (D): N 121.731 121.731 121.626 0.105 RESID 44 (D): HA 4.414 4.414 4.366 0.048 RESID 44 (D): CA 57.232 57.232 57.717 -0.485 RESID 44 (D): CB 41.032 41.032 40.733 0.299 RESID 44 (D): H 8.215 8.215 7.617 0.598 RESID 45 (N): N 118.906 118.906 117.795 1.111 RESID 45 (N): HA 4.272 4.272 4.436 -0.164 RESID 45 (N): CA 57.322 57.322 56.238 1.084 RESID 45 (N): CB 39.627 39.627 38.800 0.827 RESID 45 (N): H 7.860 7.860 8.063 -0.203 RESID 46 (V): N 119.934 119.934 118.081 1.853 RESID 46 (V): HA 3.465 3.465 3.716 -0.251 RESID 46 (V): CA 66.801 66.801 65.502 1.299 RESID 46 (V): CB 31.349 31.349 31.223 0.126 RESID 46 (V): H 8.583 8.583 8.346 0.237 RESID 47 (R): N 119.655 119.655 120.615 -0.960 RESID 47 (R): HA 3.821 3.821 3.936 -0.115 RESID 47 (R): CA 59.802 59.802 59.559 0.243 RESID 47 (R): CB 30.338 30.338 29.908 0.430 RESID 47 (R): H 8.522 8.522 7.856 0.666 RESID 48 (Q): N 115.072 115.072 116.758 -1.686 RESID 48 (Q): HA 4.118 4.118 4.209 -0.091 RESID 48 (Q): CA 57.729 57.729 57.929 -0.200 RESID 48 (Q): CB 29.010 29.010 28.715 0.295 RESID 48 (Q): H 7.605 7.605 7.858 -0.253 RESID 49 (K): N 116.858 116.858 116.104 0.754 RESID 49 (K): HA 4.422 4.422 4.516 -0.094 RESID 49 (K): CA 54.805 54.805 55.541 -0.736 RESID 49 (K): CB 33.648 33.648 34.208 -0.560 RESID 49 (K): H 7.460 7.460 7.973 -0.513 RESID 50 (L): N 119.786 119.786 123.246 -3.460 RESID 50 (L): HA 4.399 4.399 4.306 0.093 RESID 50 (L): CA 52.928 52.928 53.753 -0.825 RESID 50 (L): CB 40.954 40.954 41.819 -0.865 RESID 50 (L): H 7.215 7.215 7.225 -0.010 RESID 51 (P): HA 4.476 4.476 4.538 -0.062 RESID 51 (P): CA 62.272 62.272 62.233 0.039 RESID 51 (P): CB 31.454 31.454 32.467 -1.013 RESID 52 (E): N 126.400 126.400 122.187 4.213 RESID 52 (E): HA 4.100 4.100 4.100 0.000 RESID 52 (E): CA 58.115 58.115 57.242 0.873 RESID 52 (E): CB 29.336 29.336 29.384 -0.048 RESID 52 (E): H 8.935 8.935 8.758 0.177 RESID 53 (G): N 113.671 113.671 113.552 0.119 RESID 53 (G): CA 44.846 44.846 44.859 -0.013 RESID 53 (G): H 8.948 8.948 8.451 0.497 RESID 54 (T): N 118.129 118.129 116.442 1.687 RESID 54 (T): HA 4.161 4.161 4.029 0.132 RESID 54 (T): CA 63.707 63.707 63.904 -0.197 RESID 54 (T): CB 68.784 68.784 69.143 -0.359 RESID 54 (T): H 7.696 7.696 7.834 -0.138 RESID 55 (K): N 129.892 129.892 121.220 8.672 RESID 55 (K): HA 4.375 4.375 4.113 0.262 RESID 55 (K): CA 55.835 55.835 56.726 -0.891 RESID 55 (K): CB 33.448 33.448 31.817 1.631 RESID 55 (K): H 8.757 8.757 8.400 0.357 RESID 56 (M): N 125.391 125.391 119.336 6.055 RESID 56 (M): HA 5.258 5.258 4.367 0.891 RESID 56 (M): CA 54.436 54.436 56.783 -2.347 RESID 56 (M): CB 34.394 34.394 33.432 0.962 RESID 56 (M): H 8.512 8.512 8.158 0.354 RESID 57 (T): N 124.711 124.711 114.087 10.624 RESID 57 (T): HA 4.390 4.390 4.583 -0.193 RESID 57 (T): CA 61.942 61.942 61.321 0.621 RESID 57 (T): CB 70.952 70.952 71.240 -0.288 RESID 57 (T): H 8.830 8.830 8.436 0.394 RESID 58 (K): N 126.113 126.113 120.249 5.864 RESID 58 (K): HA 5.282 5.282 5.246 0.036 RESID 58 (K): CA 54.501 54.501 55.898 -1.397 RESID 58 (K): CB 35.417 35.417 35.388 0.029 RESID 58 (K): H 8.739 8.739 8.588 0.151 RESID 59 (Y): N 127.472 127.472 122.754 4.718 RESID 59 (Y): HA 5.626 5.626 5.045 0.581 RESID 59 (Y): CA 51.825 51.825 55.545 -3.720 RESID 59 (Y): CB 40.685 40.685 40.843 -0.158 RESID 59 (Y): H 9.524 9.524 9.018 0.506 RESID 60 (H): N 123.656 123.656 119.039 4.617 RESID 60 (H): HA 4.384 4.384 5.047 -0.663 RESID 60 (H): CA 55.467 55.467 54.205 1.262 RESID 60 (H): CB 30.819 30.819 32.543 -1.724 RESID 60 (H): H 9.284 9.284 8.266 1.018 RESID 61 (V): N 112.397 112.397 122.545 -10.148 RESID 61 (V): HA 4.737 4.737 4.414 0.323 RESID 61 (V): CA 58.079 58.079 60.463 -2.384 RESID 61 (V): CB 33.885 33.885 32.860 1.025 RESID 61 (V): H 6.262 6.262 7.543 -1.281 RESID 62 (E): HA 4.041 4.041 4.532 -0.491 RESID 62 (E): CA 56.328 56.328 56.754 -0.426 RESID 62 (E): CB 29.752 29.752 29.022 0.730 RESID 63 (F): N 111.215 111.215 121.947 -10.732 RESID 63 (F): HA 4.571 4.571 4.254 0.317 RESID 63 (F): CA 57.709 57.709 60.347 -2.639 RESID 63 (F): CB 37.605 37.605 39.298 -1.693 RESID 63 (F): H 6.419 6.419 7.988 -1.569 RESID 64 (L): N 119.701 119.701 119.989 -0.288 RESID 64 (L): HA 4.695 4.695 4.257 0.438 RESID 64 (L): CA 53.812 53.812 55.248 -1.436 RESID 64 (L): CB 44.338 44.338 42.494 1.844 RESID 64 (L): H 6.396 6.396 7.775 -1.379 RESID 65 (G): N 108.957 108.957 109.581 -0.624 RESID 65 (G): CA 43.178 43.178 43.969 -0.791 RESID 65 (G): H 8.084 8.084 7.922 0.162 RESID 66 (P): HA 4.411 4.411 4.297 0.114 RESID 66 (P): CA 64.995 64.995 64.551 0.444 RESID 66 (P): CB 31.791 31.791 32.115 -0.324 RESID 67 (L): N 114.479 114.479 118.716 -4.237 RESID 67 (L): HA 5.467 5.467 4.830 0.637 RESID 67 (L): CA 52.893 52.893 54.230 -1.337 RESID 67 (L): CB 40.438 40.438 40.939 -0.501 RESID 67 (L): H 7.484 7.484 8.232 -0.748 RESID 68 (G): N 108.957 108.957 109.270 -0.313 RESID 68 (G): CA 49.507 49.507 47.459 2.048 RESID 68 (G): H 7.659 7.659 7.808 -0.149 RESID 69 (K): N 124.459 124.459 121.306 3.153 RESID 69 (K): HA 4.046 4.046 4.002 0.044 RESID 69 (K): CA 61.036 61.036 59.037 1.999 RESID 69 (K): CB 31.592 31.592 31.944 -0.352 RESID 69 (K): H 9.149 9.149 8.533 0.616 RESID 70 (D): N 122.631 122.631 119.579 3.052 RESID 70 (D): HA 4.715 4.715 4.457 0.258 RESID 70 (D): CA 57.895 57.895 58.429 -0.534 RESID 70 (D): CB 42.157 42.157 40.614 1.542 RESID 70 (D): H 8.519 8.519 8.344 0.175 RESID 71 (L): N 119.276 119.276 121.047 -1.771 RESID 71 (L): HA 4.237 4.237 3.752 0.484 RESID 71 (L): CA 57.277 57.277 58.501 -1.224 RESID 71 (L): CB 43.077 43.077 41.488 1.589 RESID 71 (L): H 9.421 9.421 8.634 0.787 RESID 72 (T): N 119.204 119.204 114.565 4.639 RESID 72 (T): HA 4.033 4.033 3.921 0.112 RESID 72 (T): CA 67.403 67.403 66.766 0.637 RESID 72 (T): CB 68.170 68.170 68.244 -0.074 RESID 72 (T): H 7.762 7.762 7.587 0.175 RESID 73 (Q): N 125.845 125.845 121.887 3.958 RESID 73 (Q): HA 3.663 3.663 3.622 0.041 RESID 73 (Q): CA 59.403 59.403 59.047 0.356 RESID 73 (Q): CB 25.559 25.559 28.126 -2.567 RESID 73 (Q): H 7.822 7.822 7.867 -0.045 RESID 74 (A): N 123.013 123.013 122.212 0.801 RESID 74 (A): HA 4.133 4.133 4.209 -0.076 RESID 74 (A): CA 54.904 54.904 55.016 -0.112 RESID 74 (A): CB 19.150 19.150 18.273 0.877 RESID 74 (A): H 8.966 8.966 8.195 0.771 RESID 75 (W): N 120.717 120.717 120.513 0.204 RESID 75 (W): HA 4.899 4.899 4.327 0.572 RESID 75 (W): CA 59.072 59.072 60.444 -1.372 RESID 75 (W): CB 29.591 29.591 29.809 -0.218 RESID 75 (W): H 8.932 8.932 8.597 0.335 RESID 76 (A): N 119.394 119.394 121.463 -2.069 RESID 76 (A): HA 3.975 3.975 3.837 0.138 RESID 76 (A): CA 54.878 54.878 55.426 -0.548 RESID 76 (A): CB 20.165 20.165 17.763 2.402 RESID 76 (A): H 7.650 7.650 7.959 -0.309 RESID 77 (V): N 119.658 119.658 119.329 0.329 RESID 77 (V): HA 3.224 3.224 3.438 -0.214 RESID 77 (V): CA 66.908 66.908 66.023 0.885 RESID 77 (V): CB 30.117 30.117 31.372 -1.255 RESID 77 (V): H 8.074 8.074 7.274 0.800 RESID 78 (A): N 121.951 121.951 122.176 -0.225 RESID 78 (A): HA 4.024 4.024 4.141 -0.117 RESID 78 (A): CA 54.841 54.841 55.222 -0.381 RESID 78 (A): CB 17.499 17.499 18.061 -0.562 RESID 78 (A): H 8.421 8.421 7.559 0.862 RESID 79 (I): N 118.384 118.384 118.930 -0.546 RESID 79 (I): HA 3.616 3.616 3.849 -0.233 RESID 79 (I): CA 63.984 63.984 64.727 -0.743 RESID 79 (I): CB 38.196 38.196 37.988 0.208 RESID 79 (I): H 8.122 8.122 8.142 -0.020 RESID 80 (A): N 124.708 124.708 119.731 4.977 RESID 80 (A): HA 3.978 3.978 4.219 -0.241 RESID 80 (A): CA 54.915 54.915 54.045 0.870 RESID 80 (A): CB 18.105 18.105 18.939 -0.834 RESID 80 (A): H 8.694 8.694 7.744 0.950 RESID 81 (L): N 114.303 114.303 118.072 -3.769 RESID 81 (L): HA 4.380 4.380 4.472 -0.092 RESID 81 (L): CA 54.582 54.582 54.755 -0.173 RESID 81 (L): CB 43.212 43.212 43.290 -0.078 RESID 81 (L): H 8.469 8.469 7.548 0.921 RESID 82 (G): N 112.196 112.196 109.183 3.013 RESID 82 (G): CA 46.958 46.958 45.858 1.101 RESID 82 (G): H 7.955 7.955 7.994 -0.039 RESID 83 (V): N 109.426 109.426 111.601 -2.175 RESID 83 (V): HA 4.921 4.921 4.536 0.385 RESID 83 (V): CA 59.182 59.182 60.903 -1.721 RESID 83 (V): CB 31.441 31.441 32.952 -1.511 RESID 83 (V): H 8.267 8.267 7.947 0.320 RESID 84 (E): N 127.081 127.081 124.031 3.050 RESID 84 (E): HA 3.584 3.584 3.750 -0.166 RESID 84 (E): CA 61.356 61.356 60.108 1.248 RESID 84 (E): CB 28.970 28.970 28.670 0.300 RESID 84 (E): H 10.566 10.566 8.496 2.070 RESID 85 (D): N 117.467 117.467 115.930 1.537 RESID 85 (D): HA 4.587 4.587 4.581 0.006 RESID 85 (D): CA 56.279 56.279 56.001 0.278 RESID 85 (D): CB 39.732 39.732 39.854 -0.122 RESID 85 (D): H 8.946 8.946 8.796 0.150 RESID 86 (K): N 119.121 119.121 117.035 2.086 RESID 86 (K): HA 4.419 4.419 4.342 0.077 RESID 86 (K): CA 57.179 57.179 57.146 0.033 RESID 86 (K): CB 33.426 33.426 33.486 -0.060 RESID 86 (K): H 7.745 7.745 7.788 -0.043 RESID 87 (I): N 108.193 108.193 113.480 -5.287 RESID 87 (I): HA 4.238 4.238 4.436 -0.198 RESID 87 (I): CA 59.320 59.320 61.584 -2.264 RESID 87 (I): CB 40.000 40.000 39.002 0.999 RESID 87 (I): H 7.343 7.343 7.879 -0.536 RESID 88 (T): N 119.455 119.455 118.848 0.607 RESID 88 (T): HA 4.053 4.053 3.792 0.261 RESID 88 (T): CA 69.780 69.780 67.726 2.054 RESID 88 (T): CB 68.491 68.491 68.896 -0.405 RESID 88 (T): H 7.746 7.746 8.192 -0.446 RESID 89 (A): N 123.122 123.122 122.866 0.256 RESID 89 (A): HA 4.600 4.600 4.177 0.423 RESID 89 (A): CA 57.291 57.291 56.260 1.031 RESID 89 (A): CB 15.197 15.197 16.826 -1.629 RESID 89 (A): H 9.125 9.125 8.593 0.532 RESID 90 (P): HA 4.416 4.416 4.266 0.150 RESID 90 (P): CA 65.221 65.221 65.345 -0.124 RESID 90 (P): CB 31.411 31.411 31.378 0.033 RESID 91 (M): N 119.468 119.468 119.287 0.181 RESID 91 (M): HA 4.370 4.370 4.063 0.307 RESID 91 (M): CA 56.901 56.901 58.297 -1.396 RESID 91 (M): CB 30.059 30.059 31.768 -1.709 RESID 91 (M): H 8.176 8.176 7.684 0.492 RESID 92 (F): N 120.720 120.720 118.786 1.934 RESID 92 (F): HA 4.518 4.518 4.199 0.319 RESID 92 (F): CA 63.883 63.883 61.398 2.485 RESID 92 (F): CB 39.324 39.324 38.370 0.954 RESID 92 (F): H 8.650 8.650 8.468 0.182 RESID 93 (E): N 117.705 117.705 119.929 -2.224 RESID 93 (E): HA 4.066 4.066 4.066 -0.000 RESID 93 (E): CA 59.403 59.403 59.746 -0.343 RESID 93 (E): CB 29.642 29.642 29.769 -0.127 RESID 93 (E): H 8.240 8.240 8.400 -0.160 RESID 94 (A): N 123.067 123.067 120.594 2.473 RESID 94 (A): HA 4.451 4.451 4.669 -0.218 RESID 94 (A): CA 53.995 53.995 53.994 0.001 RESID 94 (A): CB 19.003 19.003 19.285 -0.282 RESID 94 (A): H 8.431 8.431 7.960 0.471 RESID 95 (V): N 115.582 115.582 117.249 -1.667 RESID 95 (V): HA 3.722 3.722 3.913 -0.191 RESID 95 (V): CA 65.804 65.804 64.809 0.995 RESID 95 (V): CB 31.739 31.739 32.727 -0.988 RESID 95 (V): H 8.467 8.467 8.043 0.424 RESID 96 (Q): N 113.295 113.295 118.297 -5.002 RESID 96 (Q): HA 4.551 4.551 4.327 0.224 RESID 96 (Q): CA 58.226 58.226 57.956 0.270 RESID 96 (Q): CB 30.679 30.679 30.062 0.617 RESID 96 (Q): H 8.184 8.184 8.245 -0.061 RESID 97 (K): N 118.621 118.621 120.220 -1.599 RESID 97 (K): HA 4.687 4.687 4.210 0.477 RESID 97 (K): CA 57.159 57.159 58.518 -1.359 RESID 97 (K): CB 32.542 32.542 33.095 -0.553 RESID 97 (K): H 8.231 8.231 7.730 0.501 RESID 98 (T): N 110.486 110.486 108.344 2.142 RESID 98 (T): HA 4.285 4.285 4.220 0.065 RESID 98 (T): CA 62.420 62.420 62.922 -0.502 RESID 98 (T): CB 68.343 68.343 70.014 -1.671 RESID 98 (T): H 8.612 8.612 8.165 0.447 RESID 99 (Q): N 115.751 115.751 115.358 0.393 RESID 99 (Q): HA 4.185 4.185 4.162 0.023 RESID 99 (Q): CA 56.986 56.986 56.843 0.143 RESID 99 (Q): CB 25.623 25.623 26.716 -1.093 RESID 99 (Q): H 6.979 6.979 8.177 -1.198 RESID 100 (T): N 108.660 108.660 112.294 -3.634 RESID 100 (T): HA 4.350 4.350 4.147 0.203 RESID 100 (T): CA 61.035 61.035 64.327 -3.292 RESID 100 (T): CB 68.306 68.306 69.191 -0.885 RESID 100 (T): H 8.362 8.362 7.549 0.813 RESID 101 (V): N 121.417 121.417 122.385 -0.968 RESID 101 (V): HA 4.193 4.193 3.769 0.424 RESID 101 (V): CA 61.967 61.967 64.528 -2.561 RESID 101 (V): CB 31.349 31.349 30.546 0.803 RESID 101 (V): H 7.376 7.376 7.818 -0.442 RESID 102 (Q): N 127.472 127.472 125.811 1.661 RESID 102 (Q): HA 4.564 4.564 4.577 -0.013 RESID 102 (Q): CA 55.116 55.116 55.955 -0.839 RESID 102 (Q): CB 30.768 30.768 31.864 -1.096 RESID 102 (Q): H 9.583 9.583 8.643 0.940 RESID 103 (S): N 116.698 116.698 114.509 2.189 RESID 103 (S): HA 4.883 4.883 4.618 0.265 RESID 103 (S): CA 56.423 56.423 56.758 -0.335 RESID 103 (S): CB 66.834 66.834 65.715 1.119 RESID 103 (S): H 8.539 8.539 8.143 0.396 RESID 104 (V): N 120.375 120.375 123.371 -2.996 RESID 104 (V): HA 3.740 3.740 3.613 0.127 RESID 104 (V): CA 65.756 65.756 66.170 -0.414 RESID 104 (V): CB 30.929 30.929 30.971 -0.042 RESID 104 (V): H 8.929 8.929 8.771 0.158 RESID 105 (A): N 125.255 125.255 121.131 4.124 RESID 105 (A): HA 4.000 4.000 3.908 0.092 RESID 105 (A): CA 54.906 54.906 55.002 -0.096 RESID 105 (A): CB 18.053 18.053 17.914 0.139 RESID 105 (A): H 8.099 8.099 8.423 -0.324 RESID 106 (D): N 118.317 118.317 117.918 0.399 RESID 106 (D): HA 4.375 4.375 4.561 -0.186 RESID 106 (D): CA 56.664 56.664 56.890 -0.226 RESID 106 (D): CB 42.767 42.767 40.905 1.862 RESID 106 (D): H 7.603 7.603 8.237 -0.634 RESID 107 (I): N 120.210 120.210 120.219 -0.009 RESID 107 (I): HA 3.331 3.331 3.999 -0.668 RESID 107 (I): CA 65.609 65.609 64.529 1.080 RESID 107 (I): CB 37.890 37.890 38.192 -0.302 RESID 107 (I): H 7.342 7.342 7.484 -0.142 RESID 108 (R): N 119.234 119.234 119.148 0.086 RESID 108 (R): HA 2.797 2.797 3.215 -0.418 RESID 108 (R): CA 58.656 58.656 57.958 0.698 RESID 108 (R): CB 29.842 29.842 28.223 1.619 RESID 108 (R): H 6.677 6.677 8.144 -1.467 RESID 109 (K): N 117.662 117.662 120.640 -2.978 RESID 109 (K): HA 3.846 3.846 4.032 -0.186 RESID 109 (K): CA 59.219 59.219 58.994 0.225 RESID 109 (K): CB 31.974 31.974 31.420 0.554 RESID 109 (K): H 7.164 7.164 7.468 -0.304 RESID 110 (V): N 118.257 118.257 118.490 -0.233 RESID 110 (V): HA 3.641 3.641 3.711 -0.070 RESID 110 (V): CA 66.062 66.062 66.252 -0.190 RESID 110 (V): CB 31.224 31.224 31.052 0.172 RESID 110 (V): H 7.269 7.269 7.529 -0.260 RESID 111 (F): N 118.699 118.699 118.787 -0.088 RESID 111 (F): HA 3.910 3.910 4.131 -0.221 RESID 111 (F): CA 61.480 61.480 62.460 -0.980 RESID 111 (F): CB 38.423 38.423 38.308 0.115 RESID 111 (F): H 7.411 7.411 7.814 -0.403 RESID 112 (V): N 121.527 121.527 119.482 2.045 RESID 112 (V): HA 4.611 4.611 3.960 0.651 RESID 112 (V): CA 64.719 64.719 65.992 -1.273 RESID 112 (V): CB 31.371 31.371 31.595 -0.224 RESID 112 (V): H 8.424 8.424 7.657 0.767 RESID 113 (D): N 124.032 124.032 121.453 2.579 RESID 113 (D): HA 4.447 4.447 4.426 0.021 RESID 113 (D): CA 56.678 56.678 56.812 -0.134 RESID 113 (D): CB 39.280 39.280 40.692 -1.412 RESID 113 (D): H 9.048 9.048 8.386 0.662 RESID 114 (A): N 121.399 121.399 118.849 2.550 RESID 114 (A): HA 4.467 4.467 4.310 0.157 RESID 114 (A): CA 51.878 51.878 52.222 -0.344 RESID 114 (A): CB 18.613 18.613 19.275 -0.662 RESID 114 (A): H 7.505 7.505 7.725 -0.220 RESID 115 (G): N 105.755 105.755 106.409 -0.654 RESID 115 (G): CA 45.103 45.103 44.628 0.475 RESID 115 (G): H 7.895 7.895 7.704 0.191 RESID 116 (V): N 124.542 124.542 119.695 4.847 RESID 116 (V): HA 4.020 4.020 4.274 -0.254 RESID 116 (V): CA 61.601 61.601 60.640 0.961 RESID 116 (V): CB 31.739 31.739 34.852 -3.112 RESID 116 (V): H 8.095 8.095 7.472 0.623 RESID 117 (K): N 128.363 128.363 126.959 1.404 RESID 117 (K): HA 4.183 4.183 4.337 -0.154 RESID 117 (K): CA 57.085 57.085 56.781 0.304 RESID 117 (K): CB 31.812 31.812 32.916 -1.104 RESID 117 (K): H 9.102 9.102 8.945 0.157 RESID 118 (G): N 116.049 116.049 114.098 1.951 RESID 118 (G): CA 47.668 47.668 47.044 0.624 RESID 118 (G): H 9.300 9.300 9.108 0.192 RESID 119 (E): N 118.512 118.512 120.127 -1.615 RESID 119 (E): HA 4.226 4.226 4.115 0.111 RESID 119 (E): CA 59.523 59.523 58.905 0.618 RESID 119 (E): CB 28.813 28.813 29.246 -0.433 RESID 119 (E): H 9.501 9.501 8.760 0.741 RESID 120 (D): N 121.262 121.262 120.160 1.102 RESID 120 (D): HA 4.579 4.579 4.399 0.180 RESID 120 (D): CA 56.559 56.559 56.845 -0.286 RESID 120 (D): CB 39.632 39.632 41.107 -1.475 RESID 120 (D): H 7.088 7.088 7.527 -0.439 RESID 121 (Y): N 123.619 123.619 119.600 4.019 RESID 121 (Y): HA 3.722 3.722 4.111 -0.389 RESID 121 (Y): CA 62.151 62.151 61.710 0.441 RESID 121 (Y): CB 38.002 38.002 38.670 -0.668 RESID 121 (Y): H 7.986 7.986 7.717 0.269 RESID 122 (D): N 119.702 119.702 118.214 1.488 RESID 122 (D): HA 4.254 4.254 4.593 -0.339 RESID 122 (D): CA 57.122 57.122 55.721 1.401 RESID 122 (D): CB 39.611 39.611 40.960 -1.349 RESID 122 (D): H 8.812 8.812 8.033 0.779 RESID 123 (A): N 121.138 121.138 121.853 -0.715 RESID 123 (A): HA 4.226 4.226 4.342 -0.116 RESID 123 (A): CA 54.230 54.230 53.431 0.799 RESID 123 (A): CB 18.126 18.126 19.399 -1.274 RESID 123 (A): H 7.696 7.696 7.464 0.232 RESID 124 (A): N 120.299 120.299 122.735 -2.436 RESID 124 (A): HA 4.106 4.106 3.989 0.117 RESID 124 (A): CA 54.326 54.326 55.286 -0.960 RESID 124 (A): CB 18.565 18.565 18.163 0.403 RESID 124 (A): H 7.935 7.935 8.461 -0.526 RESID 125 (W): N 121.357 121.357 118.952 2.405 RESID 125 (W): HA 3.476 3.476 4.258 -0.782 RESID 125 (W): CA 61.463 61.463 60.066 1.397 RESID 125 (W): CB 28.377 28.377 29.391 -1.014 RESID 125 (W): H 8.948 8.948 7.741 1.207 RESID 126 (N): N 110.817 110.817 113.152 -2.335 RESID 126 (N): HA 4.843 4.843 4.724 0.119 RESID 126 (N): CA 52.522 52.522 52.623 -0.101 RESID 126 (N): CB 40.070 40.070 39.873 0.197 RESID 126 (N): H 7.024 7.024 7.880 -0.856 RESID 127 (S): N 116.650 116.650 115.931 0.719 RESID 127 (S): HA 4.472 4.472 4.590 -0.118 RESID 127 (S): CA 58.535 58.535 57.144 1.391 RESID 127 (S): CB 65.513 65.513 64.688 0.825 RESID 127 (S): H 7.831 7.831 7.808 0.023 RESID 128 (F): HA 4.278 4.278 4.183 0.095 RESID 128 (F): CA 61.055 61.055 61.182 -0.127 RESID 128 (F): CB 38.368 38.368 39.168 -0.800 RESID 129 (V): N 120.058 120.058 118.533 1.525 RESID 129 (V): HA 3.714 3.714 3.640 0.074 RESID 129 (V): CA 65.672 65.672 66.060 -0.388 RESID 129 (V): CB 31.778 31.778 31.458 0.320 RESID 129 (V): H 8.340 8.340 7.865 0.475 RESID 130 (V): N 122.552 122.552 118.942 3.610 RESID 130 (V): HA 3.511 3.511 3.518 -0.007 RESID 130 (V): CA 66.834 66.834 65.930 0.905 RESID 130 (V): CB 31.224 31.224 30.852 0.372 RESID 130 (V): H 7.163 7.163 7.611 -0.448 RESID 131 (K): N 122.079 122.079 119.589 2.490 RESID 131 (K): HA 3.756 3.756 3.707 0.049 RESID 131 (K): CA 59.734 59.734 59.999 -0.265 RESID 131 (K): CB 31.518 31.518 31.597 -0.079 RESID 131 (K): H 7.852 7.852 7.545 0.307 RESID 132 (S): N 115.836 115.836 114.854 0.982 RESID 132 (S): HA 4.155 4.155 4.032 0.123 RESID 132 (S): CA 61.022 61.022 61.554 -0.532 RESID 132 (S): CB 62.309 62.309 62.963 -0.654 RESID 132 (S): H 8.258 8.258 8.056 0.202 RESID 133 (L): N 124.754 124.754 123.089 1.665 RESID 133 (L): HA 4.197 4.197 4.131 0.066 RESID 133 (L): CA 57.564 57.564 57.713 -0.149 RESID 133 (L): CB 44.161 44.161 42.057 2.104 RESID 133 (L): H 8.140 8.140 7.490 0.650 RESID 134 (V): N 123.461 123.461 119.057 4.404 RESID 134 (V): HA 3.281 3.281 3.534 -0.253 RESID 134 (V): CA 68.857 68.857 66.301 2.556 RESID 134 (V): CB 30.856 30.856 30.719 0.137 RESID 134 (V): H 8.718 8.718 8.535 0.183 RESID 135 (A): N 121.739 121.739 119.888 1.851 RESID 135 (A): HA 4.164 4.164 3.929 0.235 RESID 135 (A): CA 54.929 54.929 55.218 -0.289 RESID 135 (A): CB 17.426 17.426 18.121 -0.695 RESID 135 (A): H 7.513 7.513 7.694 -0.181 RESID 136 (Q): N 119.033 119.033 118.640 0.393 RESID 136 (Q): HA 4.076 4.076 3.950 0.126 RESID 136 (Q): CA 59.109 59.109 59.239 -0.130 RESID 136 (Q): CB 29.085 29.085 28.526 0.559 RESID 136 (Q): H 8.473 8.473 7.761 0.712 RESID 137 (Q): N 119.734 119.734 118.557 1.177 RESID 137 (Q): HA 3.512 3.512 4.020 -0.508 RESID 137 (Q): CA 59.882 59.882 59.364 0.518 RESID 137 (Q): CB 30.843 30.843 28.381 2.462 RESID 137 (Q): H 7.995 7.995 7.837 0.158 RESID 138 (E): N 121.309 121.309 118.991 2.318 RESID 138 (E): HA 3.935 3.935 3.976 -0.041 RESID 138 (E): CA 58.977 58.977 59.739 -0.762 RESID 138 (E): CB 28.965 28.965 29.338 -0.373 RESID 138 (E): H 8.291 8.291 8.568 -0.277 RESID 139 (K): N 122.121 122.121 120.271 1.850 RESID 139 (K): HA 4.117 4.117 4.023 0.094 RESID 139 (K): CA 58.924 58.924 59.537 -0.613 RESID 139 (K): CB 32.592 32.592 32.443 0.149 RESID 139 (K): H 8.603 8.603 8.141 0.462 RESID 140 (A): N 120.286 120.286 118.761 1.525 RESID 140 (A): HA 4.410 4.410 4.426 -0.016 RESID 140 (A): CA 55.063 55.063 53.479 1.584 RESID 140 (A): CB 18.446 18.446 18.408 0.038 RESID 140 (A): H 8.140 8.140 7.978 0.162 RESID 141 (A): N 116.994 116.994 121.380 -4.386 RESID 141 (A): HA 3.648 3.648 4.235 -0.587 RESID 141 (A): CA 54.515 54.515 54.130 0.385 RESID 141 (A): CB 18.001 18.001 19.242 -1.241 RESID 141 (A): H 7.251 7.251 7.580 -0.329 RESID 142 (A): N 121.272 121.272 120.576 0.696 RESID 142 (A): HA 4.184 4.184 4.117 0.067 RESID 142 (A): CA 54.657 54.657 54.238 0.419 RESID 142 (A): CB 18.217 18.217 18.484 -0.267 RESID 142 (A): H 7.940 7.940 8.336 -0.396 RESID 143 (D): N 121.599 121.599 118.743 2.856 RESID 143 (D): HA 4.336 4.336 4.597 -0.261 RESID 143 (D): CA 56.975 56.975 54.633 2.342 RESID 143 (D): CB 40.035 40.035 41.160 -1.125 RESID 143 (D): H 9.272 9.272 8.162 1.110 RESID 144 (L): HA 4.111 4.111 4.024 0.087 RESID 144 (L): CA 54.547 54.547 55.493 -0.946 RESID 144 (L): CB 41.055 41.055 38.827 2.228 RESID 145 (Q): N 116.940 116.940 117.095 -0.155 RESID 145 (Q): HA 3.752 3.752 4.348 -0.596 RESID 145 (Q): CA 55.823 55.823 56.525 -0.702 RESID 145 (Q): CB 26.132 26.132 28.942 -2.810 RESID 145 (Q): H 7.750 7.750 8.114 -0.364 RESID 146 (L): N 119.399 119.399 122.978 -3.579 RESID 146 (L): HA 3.886 3.886 4.416 -0.530 RESID 146 (L): CA 56.313 56.313 55.172 1.141 RESID 146 (L): CB 43.142 43.142 42.621 0.521 RESID 146 (L): H 7.516 7.516 8.035 -0.519 RESID 147 (Q): N 123.118 123.118 116.195 6.923 RESID 147 (Q): HA 4.147 4.147 3.761 0.386 RESID 147 (Q): CA 54.867 54.867 56.269 -1.402 RESID 147 (Q): CB 30.525 30.525 27.510 3.015 RESID 147 (Q): H 8.895 8.895 8.460 0.435 RESID 148 (G): N 106.555 106.555 104.225 2.330 RESID 148 (G): CA 45.104 45.104 44.706 0.398 RESID 148 (G): H 7.275 7.275 7.712 -0.437 RESID 149 (V): N 110.030 110.030 115.608 -5.578 RESID 149 (V): HA 4.471 4.471 4.484 -0.013 RESID 149 (V): CA 57.637 57.637 59.012 -1.375 RESID 149 (V): CB 34.682 34.682 33.102 1.580 RESID 149 (V): H 8.267 8.267 8.036 0.231 RESID 150 (P): HA 4.810 4.810 4.681 0.129 RESID 150 (P): CA 62.144 62.144 62.640 -0.496 RESID 150 (P): CB 34.926 34.926 32.335 2.591 RESID 151 (A): N 123.567 123.567 123.037 0.530 RESID 151 (A): HA 4.885 4.885 4.690 0.195 RESID 151 (A): CA 51.625 51.625 51.855 -0.230 RESID 151 (A): CB 24.847 24.847 22.616 2.231 RESID 151 (A): H 8.249 8.249 9.062 -0.813 RESID 152 (M): N 121.866 121.866 121.824 0.042 RESID 152 (M): HA 5.724 5.724 4.809 0.915 RESID 152 (M): CA 55.487 55.487 55.346 0.141 RESID 152 (M): CB 36.830 36.830 34.623 2.207 RESID 152 (M): H 8.610 8.610 8.332 0.278 RESID 153 (Y): N 124.782 124.782 123.543 1.239 RESID 153 (Y): HA 5.754 5.754 4.978 0.776 RESID 153 (Y): CA 56.208 56.208 58.529 -2.321 RESID 153 (Y): CB 42.990 42.990 39.982 3.008 RESID 153 (Y): H 9.685 9.685 8.309 1.376 RESID 154 (V): N 121.914 121.914 116.187 5.727 RESID 154 (V): CB 34.660 34.660 35.393 -0.733 RESID 154 (V): H 9.441 9.441 8.720 0.721 RESID 155 (N): HA 4.739 4.739 4.377 0.362 RESID 155 (N): CA 54.473 54.473 54.584 -0.111 RESID 155 (N): CB 37.154 37.154 38.540 -1.386 RESID 156 (G): N 106.059 106.059 102.397 3.662 RESID 156 (G): CA 46.186 46.186 45.733 0.453 RESID 156 (G): H 9.354 9.354 8.550 0.804 RESID 157 (K): N 114.357 114.357 116.010 -1.653 RESID 157 (K): HA 4.552 4.552 4.446 0.106 RESID 157 (K): CA 56.755 56.755 56.031 0.724 RESID 157 (K): CB 36.788 36.788 34.615 2.173 RESID 157 (K): H 7.877 7.877 8.053 -0.176 RESID 158 (Y): N 117.900 117.900 119.685 -1.785 RESID 158 (Y): HA 5.864 5.864 5.392 0.472 RESID 158 (Y): CA 54.856 54.856 55.926 -1.070 RESID 158 (Y): CB 42.879 42.879 42.285 0.594 RESID 158 (Y): H 7.876 7.876 8.265 -0.389 RESID 159 (Q): N 125.094 125.094 118.344 6.750 RESID 159 (Q): HA 4.753 4.753 4.801 -0.048 RESID 159 (Q): CA 53.406 53.406 54.237 -0.831 RESID 159 (Q): CB 31.849 31.849 31.515 0.335 RESID 159 (Q): H 9.701 9.701 9.177 0.524 RESID 160 (L): N 131.941 131.941 124.183 7.758 RESID 160 (L): HA 4.011 4.011 4.155 -0.144 RESID 160 (L): CA 53.995 53.995 55.548 -1.553 RESID 160 (L): CB 40.075 40.075 42.057 -1.982 RESID 160 (L): H 8.551 8.551 8.055 0.496 RESID 161 (N): N 118.639 118.639 120.255 -1.616 RESID 161 (N): HA 5.496 5.496 5.237 0.259 RESID 161 (N): CA 49.769 49.769 50.222 -0.453 RESID 161 (N): CB 38.911 38.911 39.354 -0.443 RESID 161 (N): H 8.285 8.285 8.401 -0.116 RESID 162 (P): HA 4.789 4.789 4.781 0.008 RESID 162 (P): CA 64.774 64.774 65.165 -0.391 RESID 162 (P): CB 32.178 32.178 32.592 -0.414 RESID 163 (Q): N 116.006 116.006 116.269 -0.263 RESID 163 (Q): HA 4.226 4.226 4.331 -0.105 RESID 163 (Q): CA 57.966 57.966 57.137 0.829 RESID 163 (Q): CB 27.976 27.976 28.719 -0.743 RESID 163 (Q): H 8.086 8.086 8.138 -0.052 RESID 164 (G): N 107.393 107.393 106.833 0.560 RESID 164 (G): CA 44.603 44.603 44.561 0.042 RESID 164 (G): H 8.030 8.030 7.650 0.380 RESID 165 (M): N 119.802 119.802 118.157 1.645 RESID 165 (M): HA 4.636 4.636 4.828 -0.192 RESID 165 (M): CA 54.567 54.567 54.578 -0.011 RESID 165 (M): CB 34.464 34.464 37.386 -2.922 RESID 165 (M): H 7.451 7.451 7.639 -0.188 RESID 166 (D): N 121.681 121.681 121.752 -0.071 RESID 166 (D): HA 4.633 4.633 4.812 -0.179 RESID 166 (D): CA 54.181 54.181 53.529 0.652 RESID 166 (D): CB 40.653 40.653 39.876 0.777 RESID 166 (D): H 8.694 8.694 9.122 -0.428 RESID 167 (T): N 112.609 112.609 114.055 -1.446 RESID 167 (T): HA 4.224 4.224 4.130 0.094 RESID 167 (T): CA 60.340 60.340 63.690 -3.350 RESID 167 (T): CB 68.416 68.416 68.415 0.001 RESID 167 (T): H 7.860 7.860 8.377 -0.517 RESID 168 (S): N 118.936 118.936 116.076 2.860 RESID 168 (S): HA 4.158 4.158 4.491 -0.333 RESID 168 (S): CA 60.874 60.874 59.528 1.346 RESID 168 (S): CB 63.123 63.123 63.690 -0.567 RESID 168 (S): H 8.739 8.739 8.039 0.700 RESID 169 (N): N 117.875 117.875 117.745 0.130 RESID 169 (N): HA 4.773 4.773 4.955 -0.182 RESID 169 (N): CA 52.348 52.348 53.186 -0.838 RESID 169 (N): CB 40.692 40.692 40.336 0.356 RESID 169 (N): H 7.341 7.341 7.685 -0.344 RESID 170 (M): N 123.431 123.431 117.017 6.414 RESID 170 (M): HA 4.600 4.600 3.995 0.605 RESID 170 (M): CA 57.233 57.233 58.776 -1.543 RESID 170 (M): CB 32.751 32.751 30.078 2.674 RESID 170 (M): H 9.186 9.186 8.426 0.760 RESID 171 (D): N 120.825 120.825 119.764 1.061 RESID 171 (D): HA 4.493 4.493 4.481 0.012 RESID 171 (D): CA 57.506 57.506 57.951 -0.445 RESID 171 (D): CB 39.788 39.788 41.206 -1.418 RESID 171 (D): H 8.232 8.232 8.250 -0.018 RESID 172 (V): N 122.666 122.666 119.040 3.626 RESID 172 (V): HA 3.778 3.778 3.756 0.022 RESID 172 (V): CA 65.539 65.539 65.473 0.066 RESID 172 (V): CB 31.855 31.855 31.737 0.118 RESID 172 (V): H 7.872 7.872 7.805 0.067 RESID 173 (F): N 121.872 121.872 121.082 0.790 RESID 173 (F): HA 4.380 4.380 4.140 0.240 RESID 173 (F): CA 61.464 61.464 61.557 -0.093 RESID 173 (F): CB 39.274 39.274 38.728 0.546 RESID 173 (F): H 8.250 8.250 7.772 0.478 RESID 174 (V): N 117.535 117.535 119.067 -1.532 RESID 174 (V): HA 3.043 3.043 3.147 -0.104 RESID 174 (V): CA 66.903 66.903 65.761 1.142 RESID 174 (V): CB 31.371 31.371 30.375 0.996 RESID 174 (V): H 8.138 8.138 8.150 -0.012 RESID 175 (A): N 121.129 121.129 122.308 -1.179 RESID 175 (A): HA 4.126 4.126 3.862 0.264 RESID 175 (A): CA 54.768 54.768 55.206 -0.438 RESID 175 (A): CB 18.015 18.015 18.335 -0.320 RESID 175 (A): H 7.396 7.396 8.355 -0.959 RESID 176 (Q): N 120.043 120.043 117.322 2.721 RESID 176 (Q): HA 4.079 4.079 4.023 0.056 RESID 176 (Q): CA 58.962 58.962 58.236 0.726 RESID 176 (Q): CB 28.049 28.049 29.031 -0.982 RESID 176 (Q): H 8.721 8.721 7.490 1.231 RESID 177 (Y): N 127.981 127.981 122.947 5.034 RESID 177 (Y): HA 3.591 3.591 3.926 -0.335 RESID 177 (Y): CA 61.562 61.562 61.509 0.053 RESID 177 (Y): CB 37.978 37.978 37.888 0.090 RESID 177 (Y): H 9.002 9.002 8.421 0.581 RESID 178 (A): N 119.796 119.796 118.964 0.832 RESID 178 (A): HA 4.030 4.030 3.884 0.146 RESID 178 (A): CA 55.405 55.405 55.333 0.072 RESID 178 (A): CB 17.969 17.969 18.067 -0.097 RESID 178 (A): H 8.392 8.392 8.229 0.163 RESID 179 (D): N 117.823 117.823 117.533 0.290 RESID 179 (D): HA 4.419 4.419 4.364 0.055 RESID 179 (D): CA 57.296 57.296 57.495 -0.199 RESID 179 (D): CB 41.803 41.803 40.937 0.866 RESID 179 (D): H 8.379 8.379 7.504 0.875 RESID 180 (T): N 117.846 117.846 116.285 1.561 RESID 180 (T): HA 4.179 4.179 4.120 0.059 RESID 180 (T): CA 67.378 67.378 64.849 2.529 RESID 180 (T): CB 67.733 67.733 68.388 -0.654 RESID 180 (T): H 8.255 8.255 8.022 0.233 RESID 181 (V): N 120.101 120.101 120.979 -0.878 RESID 181 (V): HA 3.181 3.181 3.352 -0.171 RESID 181 (V): CA 67.780 67.780 66.965 0.815 RESID 181 (V): CB 30.931 30.931 31.269 -0.338 RESID 181 (V): H 7.772 7.772 7.827 -0.055 RESID 182 (K): N 119.144 119.144 119.000 0.144 RESID 182 (K): HA 3.630 3.630 3.895 -0.265 RESID 182 (K): CA 60.361 60.361 59.165 1.196 RESID 182 (K): CB 32.280 32.280 32.009 0.271 RESID 182 (K): H 7.758 7.758 7.616 0.142 RESID 183 (Q): N 116.269 116.269 117.614 -1.345 RESID 183 (Q): HA 3.985 3.985 3.969 0.016 RESID 183 (Q): CA 59.283 59.283 58.405 0.878 RESID 183 (Q): CB 29.323 29.323 28.583 0.740 RESID 183 (Q): H 8.114 8.114 8.197 -0.083 RESID 184 (L): N 119.688 119.688 117.259 2.429 RESID 184 (L): HA 3.635 3.635 3.818 -0.183 RESID 184 (L): CA 57.041 57.041 55.910 1.131 RESID 184 (L): CB 42.060 42.060 41.843 0.217 RESID 184 (L): H 8.000 8.000 7.224 0.776 RESID 185 (V): N 121.017 121.017 116.842 4.175 RESID 185 (V): HA 3.512 3.512 3.746 -0.234 RESID 185 (V): CA 65.742 65.742 65.683 0.059 RESID 185 (V): CB 31.564 31.564 32.073 -0.509 RESID 185 (V): H 8.494 8.494 7.332 1.162 RESID 186 (E): N 117.535 117.535 115.272 2.263 RESID 186 (E): HA 4.120 4.120 4.269 -0.149 RESID 186 (E): CA 57.159 57.159 56.788 0.371 RESID 186 (E): CB 29.789 29.789 29.688 0.101 RESID 186 (E): H 7.541 7.541 7.698 -0.157 RESID 187 (K): N 121.929 121.929 121.725 0.204 RESID 187 (K): HA 4.126 4.126 4.444 -0.318 RESID 187 (K): CA 57.748 57.748 54.898 2.850 RESID 187 (K): CB 32.718 32.718 31.247 1.471 RESID 187 (K): H 7.358 7.358 7.481 -0.123 N HA C CA CB H RESID 1 (A): 1.468 0.093 ----- -0.409 1.562 0.513 RESID 2 (Q): 2.357 -0.103 ----- -0.066 -1.910 0.235 RESID 3 (I): 0.997 -0.136 ----- 1.175 -0.416 0.263 RESID 4 (T): 3.719 -0.067 ----- 0.577 0.687 0.956 RESID 5 (D): 3.315 0.177 ----- 0.552 2.131 -0.200 RESID 6 (G): 2.968 ----- ----- -0.052 ----- 0.041 RESID 7 (K): 0.785 0.205 ----- -0.308 -1.450 0.358 RESID 8 (Q): 0.012 -0.327 ----- 1.996 -2.963 0.611 RESID 9 (Y): -2.109 -0.318 ----- -1.012 -0.207 0.080 RESID 10 (I): 1.252 -0.076 ----- 0.615 0.102 -0.015 RESID 11 (T): 11.778 -0.648 ----- 3.013 -2.246 0.935 RESID 12 (L): 8.745 -0.427 ----- 0.999 -2.717 0.494 RESID 13 (D): -0.317 -0.052 ----- -0.016 -0.524 0.034 RESID 14 (K): -0.095 0.111 ----- -1.263 -0.166 -0.279 RESID 15 (P): ----- 0.081 ----- -1.244 0.719 ----- RESID 16 (I): ----- 0.175 ----- -1.640 -1.672 ----- RESID 17 (A): 4.568 0.295 ----- -0.613 1.343 -0.119 RESID 18 (G): ----- ----- ----- 1.401 ----- ----- RESID 20 (P): ----- 0.003 ----- -0.814 -0.628 ----- RESID 23 (L): ----- 0.481 ----- -1.343 -0.064 ----- RESID 24 (E): 6.975 0.272 ----- -1.733 1.749 0.542 RESID 25 (F): -0.671 0.864 ----- -1.431 0.812 0.190 RESID 26 (F): -0.382 -0.262 ----- -0.403 2.014 0.536 RESID 27 (S): -3.266 -0.201 ----- -0.365 -0.615 -1.614 RESID 28 (F): 9.353 0.991 ----- 5.050 0.617 2.662 RESID 29 (Y): -0.316 -0.120 ----- 1.732 1.540 1.003 RESID 30 (C): 2.786 -0.040 ----- -2.621 17.628 -0.477 RESID 31 (P): ----- 0.488 ----- 0.597 -0.210 ----- RESID 32 (H): ----- 0.449 ----- -2.845 1.690 ----- RESID 33 (C): -0.117 0.316 ----- 1.115 7.785 0.193 RESID 34 (Y): 2.431 -1.625 ----- -1.809 -1.142 -0.131 RESID 35 (Q): 1.159 -0.175 ----- -0.292 -0.275 -0.271 RESID 36 (F): 4.396 -0.147 ----- 0.863 0.465 -0.034 RESID 37 (E): 1.115 0.068 ----- 2.325 0.394 0.301 RESID 38 (E): -3.820 -0.031 ----- -1.026 -1.848 -0.052 RESID 39 (V): -1.263 0.001 ----- 0.588 -0.652 -0.613 RESID 40 (L): -1.563 -0.048 ----- -0.686 0.914 0.222 RESID 41 (H): -3.084 0.133 ----- -1.653 -1.133 -0.867 RESID 42 (V): -0.524 -0.436 ----- 1.542 -0.300 0.321 RESID 43 (S): -0.350 -0.041 ----- -0.799 -0.037 -0.230 RESID 44 (D): 0.105 0.048 ----- -0.485 0.299 0.598 RESID 45 (N): 1.111 -0.164 ----- 1.084 0.827 -0.203 RESID 46 (V): 1.853 -0.251 ----- 1.299 0.126 0.237 RESID 47 (R): -0.960 -0.115 ----- 0.243 0.430 0.666 RESID 48 (Q): -1.686 -0.091 ----- -0.200 0.295 -0.253 RESID 49 (K): 0.754 -0.094 ----- -0.736 -0.560 -0.513 RESID 50 (L): -3.460 0.093 ----- -0.825 -0.865 -0.010 RESID 51 (P): ----- -0.062 ----- 0.039 -1.013 ----- RESID 52 (E): 4.213 0.000 ----- 0.873 -0.048 0.177 RESID 53 (G): 0.119 ----- ----- -0.013 ----- 0.497 RESID 54 (T): 1.687 0.132 ----- -0.197 -0.359 -0.138 RESID 55 (K): 8.672 0.262 ----- -0.891 1.631 0.357 RESID 56 (M): 6.055 0.891 ----- -2.347 0.962 0.354 RESID 57 (T): 10.624 -0.193 ----- 0.621 -0.288 0.394 RESID 58 (K): 5.864 0.036 ----- -1.397 0.029 0.151 RESID 59 (Y): 4.718 0.581 ----- -3.720 -0.158 0.506 RESID 60 (H): 4.617 -0.663 ----- 1.262 -1.724 1.018 RESID 61 (V): -10.148 0.323 ----- -2.384 1.025 -1.281 RESID 62 (E): ----- -0.491 ----- -0.426 0.730 ----- RESID 63 (F): -10.732 0.317 ----- -2.639 -1.693 -1.569 RESID 64 (L): -0.288 0.438 ----- -1.436 1.844 -1.379 RESID 65 (G): -0.624 ----- ----- -0.791 ----- 0.162 RESID 66 (P): ----- 0.114 ----- 0.444 -0.324 ----- RESID 67 (L): -4.237 0.637 ----- -1.337 -0.501 -0.748 RESID 68 (G): -0.313 ----- ----- 2.048 ----- -0.149 RESID 69 (K): 3.153 0.044 ----- 1.999 -0.352 0.616 RESID 70 (D): 3.052 0.258 ----- -0.534 1.542 0.175 RESID 71 (L): -1.771 0.484 ----- -1.224 1.589 0.787 RESID 72 (T): 4.639 0.112 ----- 0.637 -0.074 0.175 RESID 73 (Q): 3.958 0.041 ----- 0.356 -2.567 -0.045 RESID 74 (A): 0.801 -0.076 ----- -0.112 0.877 0.771 RESID 75 (W): 0.204 0.572 ----- -1.372 -0.218 0.335 RESID 76 (A): -2.069 0.138 ----- -0.548 2.402 -0.309 RESID 77 (V): 0.329 -0.214 ----- 0.885 -1.255 0.800 RESID 78 (A): -0.225 -0.117 ----- -0.381 -0.562 0.862 RESID 79 (I): -0.546 -0.233 ----- -0.743 0.208 -0.020 RESID 80 (A): 4.977 -0.241 ----- 0.870 -0.834 0.950 RESID 81 (L): -3.769 -0.092 ----- -0.173 -0.078 0.921 RESID 82 (G): 3.013 ----- ----- 1.101 ----- -0.039 RESID 83 (V): -2.175 0.385 ----- -1.721 -1.511 0.320 RESID 84 (E): 3.050 -0.166 ----- 1.248 0.300 2.070 RESID 85 (D): 1.537 0.006 ----- 0.278 -0.122 0.150 RESID 86 (K): 2.086 0.077 ----- 0.033 -0.060 -0.043 RESID 87 (I): -5.287 -0.198 ----- -2.264 0.999 -0.536 RESID 88 (T): 0.607 0.261 ----- 2.054 -0.405 -0.446 RESID 89 (A): 0.256 0.423 ----- 1.031 -1.629 0.532 RESID 90 (P): ----- 0.150 ----- -0.124 0.033 ----- RESID 91 (M): 0.181 0.307 ----- -1.396 -1.709 0.492 RESID 92 (F): 1.934 0.319 ----- 2.485 0.954 0.182 RESID 93 (E): -2.224 -0.000 ----- -0.343 -0.127 -0.160 RESID 94 (A): 2.473 -0.218 ----- 0.001 -0.282 0.471 RESID 95 (V): -1.667 -0.191 ----- 0.995 -0.988 0.424 RESID 96 (Q): -5.002 0.224 ----- 0.270 0.617 -0.061 RESID 97 (K): -1.599 0.477 ----- -1.359 -0.553 0.501 RESID 98 (T): 2.142 0.065 ----- -0.502 -1.671 0.447 RESID 99 (Q): 0.393 0.023 ----- 0.143 -1.093 -1.198 RESID 100 (T): -3.634 0.203 ----- -3.292 -0.885 0.813 RESID 101 (V): -0.968 0.424 ----- -2.561 0.803 -0.442 RESID 102 (Q): 1.661 -0.013 ----- -0.839 -1.096 0.940 RESID 103 (S): 2.189 0.265 ----- -0.335 1.119 0.396 RESID 104 (V): -2.996 0.127 ----- -0.414 -0.042 0.158 RESID 105 (A): 4.124 0.092 ----- -0.096 0.139 -0.324 RESID 106 (D): 0.399 -0.186 ----- -0.226 1.862 -0.634 RESID 107 (I): -0.009 -0.668 ----- 1.080 -0.302 -0.142 RESID 108 (R): 0.086 -0.418 ----- 0.698 1.619 -1.467 RESID 109 (K): -2.978 -0.186 ----- 0.225 0.554 -0.304 RESID 110 (V): -0.233 -0.070 ----- -0.190 0.172 -0.260 RESID 111 (F): -0.088 -0.221 ----- -0.980 0.115 -0.403 RESID 112 (V): 2.045 0.651 ----- -1.273 -0.224 0.767 RESID 113 (D): 2.579 0.021 ----- -0.134 -1.412 0.662 RESID 114 (A): 2.550 0.157 ----- -0.344 -0.662 -0.220 RESID 115 (G): -0.654 ----- ----- 0.475 ----- 0.191 RESID 116 (V): 4.847 -0.254 ----- 0.961 -3.112 0.623 RESID 117 (K): 1.404 -0.154 ----- 0.304 -1.104 0.157 RESID 118 (G): 1.951 ----- ----- 0.624 ----- 0.192 RESID 119 (E): -1.615 0.111 ----- 0.618 -0.433 0.741 RESID 120 (D): 1.102 0.180 ----- -0.286 -1.475 -0.439 RESID 121 (Y): 4.019 -0.389 ----- 0.441 -0.668 0.269 RESID 122 (D): 1.488 -0.339 ----- 1.401 -1.349 0.779 RESID 123 (A): -0.715 -0.116 ----- 0.799 -1.274 0.232 RESID 124 (A): -2.436 0.117 ----- -0.960 0.403 -0.526 RESID 125 (W): 2.405 -0.782 ----- 1.397 -1.014 1.207 RESID 126 (N): -2.335 0.119 ----- -0.101 0.197 -0.856 RESID 127 (S): 0.719 -0.118 ----- 1.391 0.825 0.023 RESID 128 (F): ----- 0.095 ----- -0.127 -0.800 ----- RESID 129 (V): 1.525 0.074 ----- -0.388 0.320 0.475 RESID 130 (V): 3.610 -0.007 ----- 0.905 0.372 -0.448 RESID 131 (K): 2.490 0.049 ----- -0.265 -0.079 0.307 RESID 132 (S): 0.982 0.123 ----- -0.532 -0.654 0.202 RESID 133 (L): 1.665 0.066 ----- -0.149 2.104 0.650 RESID 134 (V): 4.404 -0.253 ----- 2.556 0.137 0.183 RESID 135 (A): 1.851 0.235 ----- -0.289 -0.695 -0.181 RESID 136 (Q): 0.393 0.126 ----- -0.130 0.559 0.712 RESID 137 (Q): 1.177 -0.508 ----- 0.518 2.462 0.158 RESID 138 (E): 2.318 -0.041 ----- -0.762 -0.373 -0.277 RESID 139 (K): 1.850 0.094 ----- -0.613 0.149 0.462 RESID 140 (A): 1.525 -0.016 ----- 1.584 0.038 0.162 RESID 141 (A): -4.386 -0.587 ----- 0.385 -1.241 -0.329 RESID 142 (A): 0.696 0.067 ----- 0.419 -0.267 -0.396 RESID 143 (D): 2.856 -0.261 ----- 2.342 -1.125 1.110 RESID 144 (L): ----- 0.087 ----- -0.946 2.228 ----- RESID 145 (Q): -0.155 -0.596 ----- -0.702 -2.810 -0.364 RESID 146 (L): -3.579 -0.530 ----- 1.141 0.521 -0.519 RESID 147 (Q): 6.923 0.386 ----- -1.402 3.015 0.435 RESID 148 (G): 2.330 ----- ----- 0.398 ----- -0.437 RESID 149 (V): -5.578 -0.013 ----- -1.375 1.580 0.231 RESID 150 (P): ----- 0.129 ----- -0.496 2.591 ----- RESID 151 (A): 0.530 0.195 ----- -0.230 2.231 -0.813 RESID 152 (M): 0.042 0.915 ----- 0.141 2.207 0.278 RESID 153 (Y): 1.239 0.776 ----- -2.321 3.008 1.376 RESID 154 (V): 5.727 ----- ----- ----- -0.733 0.721 RESID 155 (N): ----- 0.362 ----- -0.111 -1.386 ----- RESID 156 (G): 3.662 ----- ----- 0.453 ----- 0.804 RESID 157 (K): -1.653 0.106 ----- 0.724 2.173 -0.176 RESID 158 (Y): -1.785 0.472 ----- -1.070 0.594 -0.389 RESID 159 (Q): 6.750 -0.048 ----- -0.831 0.335 0.524 RESID 160 (L): 7.758 -0.144 ----- -1.553 -1.982 0.496 RESID 161 (N): -1.616 0.259 ----- -0.453 -0.443 -0.116 RESID 162 (P): ----- 0.008 ----- -0.391 -0.414 ----- RESID 163 (Q): -0.263 -0.105 ----- 0.829 -0.743 -0.052 RESID 164 (G): 0.560 ----- ----- 0.042 ----- 0.380 RESID 165 (M): 1.645 -0.192 ----- -0.011 -2.922 -0.188 RESID 166 (D): -0.071 -0.179 ----- 0.652 0.777 -0.428 RESID 167 (T): -1.446 0.094 ----- -3.350 0.001 -0.517 RESID 168 (S): 2.860 -0.333 ----- 1.346 -0.567 0.700 RESID 169 (N): 0.130 -0.182 ----- -0.838 0.356 -0.344 RESID 170 (M): 6.414 0.605 ----- -1.543 2.674 0.760 RESID 171 (D): 1.061 0.012 ----- -0.445 -1.418 -0.018 RESID 172 (V): 3.626 0.022 ----- 0.066 0.118 0.067 RESID 173 (F): 0.790 0.240 ----- -0.093 0.546 0.478 RESID 174 (V): -1.532 -0.104 ----- 1.142 0.996 -0.012 RESID 175 (A): -1.179 0.264 ----- -0.438 -0.320 -0.959 RESID 176 (Q): 2.721 0.056 ----- 0.726 -0.982 1.231 RESID 177 (Y): 5.034 -0.335 ----- 0.053 0.090 0.581 RESID 178 (A): 0.832 0.146 ----- 0.072 -0.097 0.163 RESID 179 (D): 0.290 0.055 ----- -0.199 0.866 0.875 RESID 180 (T): 1.561 0.059 ----- 2.529 -0.654 0.233 RESID 181 (V): -0.878 -0.171 ----- 0.815 -0.338 -0.055 RESID 182 (K): 0.144 -0.265 ----- 1.196 0.271 0.142 RESID 183 (Q): -1.345 0.016 ----- 0.878 0.740 -0.083 RESID 184 (L): 2.429 -0.183 ----- 1.131 0.217 0.776 RESID 185 (V): 4.175 -0.234 ----- 0.059 -0.509 1.162 RESID 186 (E): 2.263 -0.149 ----- 0.371 0.101 -0.157 RESID 187 (K): 0.204 -0.318 ----- 2.850 1.471 -0.123 DATA CS_STAT_INFO N RMS: 3.383 ppm Count: 168 Average Difference: -1.019 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 195 Average Difference: -0.029 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 184 Average Difference: 0.042 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.894 ppm Count: 174 Average Difference: -0.126 +/- 1.895 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 168 Average Difference: -0.150 +/- 0.609 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.504 0.267 RESID 0 (N): CA 53.288 53.288 53.593 -0.305 RESID 0 (N): CB 38.921 38.921 38.587 0.334 RESID 1 (A): N 125.275 125.275 120.342 4.933 RESID 1 (A): HA 4.319 4.319 3.962 0.357 RESID 1 (A): CA 52.033 52.033 53.575 -1.542 RESID 1 (A): CB 19.124 19.124 17.607 1.517 RESID 1 (A): H 8.441 8.441 8.923 -0.482 RESID 2 (Q): N 121.120 121.120 117.186 3.934 RESID 2 (Q): HA 4.479 4.479 4.533 -0.054 RESID 2 (Q): CA 55.413 55.413 55.253 0.160 RESID 2 (Q): CB 29.494 29.494 30.987 -1.493 RESID 2 (Q): H 8.334 8.334 7.972 0.362 RESID 3 (I): N 120.380 120.380 120.647 -0.267 RESID 3 (I): HA 4.411 4.411 4.810 -0.399 RESID 3 (I): CA 60.793 60.793 59.033 1.760 RESID 3 (I): CB 39.691 39.691 39.862 -0.171 RESID 3 (I): H 8.197 8.197 8.307 -0.110 RESID 4 (T): N 120.223 120.223 116.852 3.371 RESID 4 (T): HA 4.566 4.566 4.682 -0.116 RESID 4 (T): CA 61.500 61.500 61.460 0.040 RESID 4 (T): CB 71.727 71.727 72.140 -0.413 RESID 4 (T): H 9.119 9.119 8.825 0.294 RESID 5 (D): N 128.193 128.193 124.354 3.839 RESID 5 (D): HA 3.146 3.146 3.095 0.051 RESID 5 (D): CA 55.349 55.349 54.855 0.494 RESID 5 (D): CB 41.001 41.001 40.232 0.769 RESID 5 (D): H 8.510 8.510 8.687 -0.177 RESID 6 (G): N 117.400 117.400 112.819 4.581 RESID 6 (G): CA 44.982 44.982 45.812 -0.830 RESID 6 (G): H 8.608 8.608 8.370 0.238 RESID 7 (K): N 122.122 122.122 121.238 0.884 RESID 7 (K): HA 4.602 4.602 4.346 0.256 RESID 7 (K): CA 56.664 56.664 57.272 -0.608 RESID 7 (K): CB 31.763 31.763 33.116 -1.353 RESID 7 (K): H 8.131 8.131 7.475 0.656 RESID 8 (Q): N 115.920 115.920 115.396 0.524 RESID 8 (Q): HA 4.129 4.129 4.655 -0.526 RESID 8 (Q): CA 59.067 59.067 57.141 1.926 RESID 8 (Q): CB 27.086 27.086 29.617 -2.531 RESID 8 (Q): H 8.548 8.548 7.975 0.573 RESID 9 (Y): N 112.118 112.118 114.437 -2.319 RESID 9 (Y): HA 5.118 5.118 5.516 -0.398 RESID 9 (Y): CA 54.738 54.738 55.732 -0.994 RESID 9 (Y): CB 41.177 41.177 41.364 -0.187 RESID 9 (Y): H 7.572 7.572 7.340 0.232 RESID 10 (I): N 119.488 119.488 118.786 0.702 RESID 10 (I): HA 4.581 4.581 4.416 0.165 RESID 10 (I): CA 58.998 58.998 58.458 0.540 RESID 10 (I): CB 42.003 42.003 41.035 0.968 RESID 10 (I): H 9.365 9.365 9.079 0.286 RESID 11 (T): N 126.054 126.054 118.526 7.528 RESID 11 (T): HA 4.837 4.837 5.326 -0.489 RESID 11 (T): CA 63.376 63.376 61.412 1.964 RESID 11 (T): CB 68.487 68.487 69.861 -1.374 RESID 11 (T): H 9.153 9.153 8.252 0.901 RESID 12 (L): N 129.370 129.370 126.476 2.894 RESID 12 (L): HA 4.249 4.249 4.368 -0.119 RESID 12 (L): CA 55.286 55.286 55.057 0.229 RESID 12 (L): CB 41.506 41.506 42.471 -0.965 RESID 12 (L): H 8.636 8.636 8.633 0.003 RESID 13 (D): N 122.179 122.179 119.671 2.508 RESID 13 (D): HA 4.438 4.438 4.550 -0.112 RESID 13 (D): CA 55.724 55.724 55.541 0.183 RESID 13 (D): CB 40.885 40.885 41.331 -0.447 RESID 13 (D): H 8.494 8.494 8.309 0.185 RESID 14 (K): N 119.361 119.361 119.948 -0.587 RESID 14 (K): HA 4.762 4.762 4.675 0.087 RESID 14 (K): CA 52.487 52.487 53.911 -1.424 RESID 14 (K): CB 32.903 32.903 33.955 -1.052 RESID 14 (K): H 7.714 7.714 8.072 -0.358 RESID 15 (P): HA 4.603 4.603 4.435 0.168 RESID 15 (P): CA 62.261 62.261 62.908 -0.647 RESID 15 (P): CB 32.697 32.697 31.538 1.159 RESID 16 (I): HA 4.362 4.362 4.320 0.042 RESID 16 (I): CA 58.576 58.576 60.561 -1.985 RESID 16 (I): CB 38.242 38.242 41.463 -3.221 RESID 17 (A): N 130.287 130.287 128.676 1.611 RESID 17 (A): HA 4.348 4.348 4.211 0.137 RESID 17 (A): CA 52.651 52.651 53.080 -0.429 RESID 17 (A): CB 19.344 19.344 18.842 0.502 RESID 17 (A): H 8.396 8.396 8.392 0.004 RESID 18 (G): CA 45.218 45.218 44.774 0.444 RESID 20 (P): HA 4.401 4.401 4.286 0.115 RESID 20 (P): CA 63.392 63.392 63.769 -0.377 RESID 20 (P): CB 31.678 31.678 32.215 -0.537 RESID 23 (L): HA 5.038 5.038 5.120 -0.082 RESID 23 (L): CA 52.966 52.966 53.182 -0.216 RESID 23 (L): CB 46.113 46.113 46.594 -0.482 RESID 24 (E): N 127.720 127.720 118.577 9.143 RESID 24 (E): HA 5.605 5.605 5.198 0.407 RESID 24 (E): CA 53.438 53.438 53.933 -0.495 RESID 24 (E): CB 33.704 33.704 32.779 0.925 RESID 24 (E): H 8.973 8.973 8.290 0.683 RESID 25 (F): N 121.108 121.108 117.738 3.370 RESID 25 (F): HA 6.066 6.066 5.843 0.223 RESID 25 (F): CA 55.945 55.945 57.084 -1.139 RESID 25 (F): CB 44.006 44.006 43.830 0.176 RESID 25 (F): H 9.266 9.266 8.415 0.851 RESID 26 (F): N 120.125 120.125 116.072 4.053 RESID 26 (F): HA 4.781 4.781 5.012 -0.231 RESID 26 (F): CA 54.838 54.838 56.369 -1.531 RESID 26 (F): CB 43.604 43.604 40.574 3.030 RESID 26 (F): H 8.957 8.957 8.562 0.395 RESID 27 (S): N 109.643 109.643 113.573 -3.930 RESID 27 (S): HA 3.584 3.584 3.855 -0.271 RESID 27 (S): CA 54.556 54.556 54.976 -0.420 RESID 27 (S): CB 64.711 64.711 64.733 -0.022 RESID 27 (S): H 6.543 6.543 7.744 -1.201 RESID 28 (F): N 132.096 132.096 118.947 13.149 RESID 28 (F): HA 4.367 4.367 4.346 0.021 RESID 28 (F): CA 62.530 62.530 59.259 3.271 RESID 28 (F): CB 38.643 38.643 39.512 -0.869 RESID 28 (F): H 11.199 11.199 8.773 2.426 RESID 29 (Y): N 115.582 115.582 116.648 -1.066 RESID 29 (Y): HA 4.369 4.369 4.559 -0.190 RESID 29 (Y): CA 59.845 59.845 58.506 1.339 RESID 29 (Y): CB 39.781 39.781 38.559 1.222 RESID 29 (Y): H 8.619 8.619 8.223 0.396 RESID 30 (C): N 121.025 121.025 117.705 3.320 RESID 30 (C): HA 5.006 5.006 4.706 0.300 RESID 30 (C): CA 52.459 52.459 55.713 -3.254 RESID 30 (C): CB 46.378 46.378 26.608 19.770 RESID 30 (C): H 7.284 7.284 7.857 -0.573 RESID 31 (P): HA 5.077 5.077 4.618 0.459 RESID 31 (P): CA 65.973 65.973 63.383 2.590 RESID 31 (P): CB 32.208 32.208 32.558 -0.350 RESID 32 (H): HA 4.604 4.604 4.102 0.502 RESID 32 (H): CA 58.447 58.447 59.608 -1.161 RESID 32 (H): CB 30.054 30.054 28.017 2.037 RESID 33 (C): N 117.365 117.365 119.779 -2.414 RESID 33 (C): HA 4.539 4.539 4.314 0.225 RESID 33 (C): CA 63.192 63.192 63.557 -0.365 RESID 33 (C): CB 33.843 33.843 26.308 7.535 RESID 33 (C): H 8.921 8.921 8.308 0.613 RESID 34 (Y): N 123.491 123.491 120.519 2.972 RESID 34 (Y): HA 2.762 2.762 2.875 -0.113 RESID 34 (Y): CA 60.433 60.433 61.558 -1.125 RESID 34 (Y): CB 37.485 37.485 37.207 0.278 RESID 34 (Y): H 7.650 7.650 8.361 -0.711 RESID 35 (Q): N 118.639 118.639 116.165 2.474 RESID 35 (Q): HA 3.712 3.712 3.716 -0.004 RESID 35 (Q): CA 58.410 58.410 59.036 -0.626 RESID 35 (Q): CB 27.933 27.933 27.776 0.157 RESID 35 (Q): H 7.641 7.641 8.488 -0.847 RESID 36 (F): N 121.254 121.254 117.927 3.327 RESID 36 (F): HA 4.030 4.030 4.064 -0.034 RESID 36 (F): CA 60.801 60.801 61.394 -0.593 RESID 36 (F): CB 38.919 38.919 38.711 0.208 RESID 36 (F): H 8.721 8.721 8.342 0.379 RESID 37 (E): N 116.279 116.279 116.675 -0.396 RESID 37 (E): HA 4.327 4.327 4.220 0.107 RESID 37 (E): CA 57.784 57.784 57.475 0.309 RESID 37 (E): CB 30.856 30.856 30.634 0.222 RESID 37 (E): H 7.705 7.705 7.645 0.060 RESID 38 (E): N 112.285 112.285 117.721 -5.436 RESID 38 (E): HA 4.006 4.006 3.933 0.073 RESID 38 (E): CA 55.578 55.578 57.466 -1.888 RESID 38 (E): CB 29.783 29.783 30.763 -0.980 RESID 38 (E): H 7.870 7.870 8.116 -0.246 RESID 39 (V): N 117.365 117.365 117.263 0.102 RESID 39 (V): HA 4.008 4.008 4.076 -0.068 RESID 39 (V): CA 63.965 63.965 63.550 0.415 RESID 39 (V): CB 32.360 32.360 33.313 -0.953 RESID 39 (V): H 6.850 6.850 7.258 -0.408 RESID 40 (L): N 116.098 116.098 117.320 -1.222 RESID 40 (L): HA 4.093 4.093 4.119 -0.026 RESID 40 (L): CA 55.099 55.099 55.802 -0.703 RESID 40 (L): CB 43.113 43.113 42.043 1.070 RESID 40 (L): H 8.171 8.171 7.977 0.194 RESID 41 (H): N 111.930 111.930 113.989 -2.059 RESID 41 (H): HA 4.506 4.506 4.297 0.209 RESID 41 (H): CA 55.467 55.467 57.383 -1.917 RESID 41 (H): CB 25.603 25.603 26.849 -1.246 RESID 41 (H): H 6.459 6.459 7.577 -1.119 RESID 42 (V): N 120.465 120.465 120.074 0.391 RESID 42 (V): HA 3.028 3.028 3.583 -0.555 RESID 42 (V): CA 67.972 67.972 66.652 1.320 RESID 42 (V): CB 30.886 30.886 31.545 -0.659 RESID 42 (V): H 8.621 8.621 8.470 0.151 RESID 43 (S): N 113.968 113.968 116.401 -2.433 RESID 43 (S): HA 4.002 4.002 3.927 0.075 RESID 43 (S): CA 61.242 61.242 62.389 -1.147 RESID 43 (S): CB 62.565 62.565 62.891 -0.326 RESID 43 (S): H 8.040 8.040 7.796 0.244 RESID 44 (D): N 121.731 121.731 120.238 1.493 RESID 44 (D): HA 4.414 4.414 4.449 -0.035 RESID 44 (D): CA 57.232 57.232 57.793 -0.561 RESID 44 (D): CB 41.032 41.032 40.665 0.367 RESID 44 (D): H 8.215 8.215 8.789 -0.574 RESID 45 (N): N 118.906 118.906 118.763 0.143 RESID 45 (N): HA 4.272 4.272 4.497 -0.225 RESID 45 (N): CA 57.322 57.322 56.174 1.148 RESID 45 (N): CB 39.627 39.627 38.984 0.643 RESID 45 (N): H 7.860 7.860 7.923 -0.063 RESID 46 (V): N 119.934 119.934 121.189 -1.255 RESID 46 (V): HA 3.465 3.465 3.644 -0.179 RESID 46 (V): CA 66.801 66.801 66.927 -0.126 RESID 46 (V): CB 31.349 31.349 31.684 -0.335 RESID 46 (V): H 8.583 8.583 8.662 -0.079 RESID 47 (R): N 119.655 119.655 119.653 0.002 RESID 47 (R): HA 3.821 3.821 4.093 -0.272 RESID 47 (R): CA 59.802 59.802 58.712 1.090 RESID 47 (R): CB 30.338 30.338 29.544 0.794 RESID 47 (R): H 8.522 8.522 8.300 0.222 RESID 48 (Q): N 115.072 115.072 118.015 -2.943 RESID 48 (Q): HA 4.118 4.118 4.222 -0.104 RESID 48 (Q): CA 57.729 57.729 57.754 -0.025 RESID 48 (Q): CB 29.010 29.010 29.301 -0.291 RESID 48 (Q): H 7.605 7.605 7.684 -0.079 RESID 49 (K): N 116.858 116.858 116.514 0.344 RESID 49 (K): HA 4.422 4.422 4.515 -0.093 RESID 49 (K): CA 54.805 54.805 55.443 -0.638 RESID 49 (K): CB 33.648 33.648 34.096 -0.448 RESID 49 (K): H 7.460 7.460 7.877 -0.417 RESID 50 (L): N 119.786 119.786 123.468 -3.682 RESID 50 (L): HA 4.399 4.399 4.231 0.168 RESID 50 (L): CA 52.928 52.928 53.899 -0.971 RESID 50 (L): CB 40.954 40.954 41.723 -0.769 RESID 50 (L): H 7.215 7.215 7.536 -0.321 RESID 51 (P): HA 4.476 4.476 4.638 -0.162 RESID 51 (P): CA 62.272 62.272 61.900 0.372 RESID 51 (P): CB 31.454 31.454 32.705 -1.251 RESID 52 (E): N 126.400 126.400 119.931 6.469 RESID 52 (E): HA 4.100 4.100 4.162 -0.062 RESID 52 (E): CA 58.115 58.115 56.970 1.145 RESID 52 (E): CB 29.336 29.336 28.284 1.052 RESID 52 (E): H 8.935 8.935 8.716 0.219 RESID 53 (G): N 113.671 113.671 110.412 3.259 RESID 53 (G): CA 44.846 44.846 45.642 -0.796 RESID 53 (G): H 8.948 8.948 8.548 0.400 RESID 54 (T): N 118.129 118.129 117.538 0.591 RESID 54 (T): HA 4.161 4.161 4.058 0.103 RESID 54 (T): CA 63.707 63.707 64.068 -0.361 RESID 54 (T): CB 68.784 68.784 68.918 -0.134 RESID 54 (T): H 7.696 7.696 7.678 0.018 RESID 55 (K): N 129.892 129.892 119.812 10.080 RESID 55 (K): HA 4.375 4.375 3.988 0.387 RESID 55 (K): CA 55.835 55.835 56.763 -0.928 RESID 55 (K): CB 33.448 33.448 31.945 1.503 RESID 55 (K): H 8.757 8.757 8.274 0.482 RESID 56 (M): N 125.391 125.391 123.361 2.030 RESID 56 (M): HA 5.258 5.258 4.165 1.093 RESID 56 (M): CA 54.436 54.436 57.191 -2.755 RESID 56 (M): CB 34.394 34.394 32.489 1.905 RESID 56 (M): H 8.512 8.512 8.464 0.048 RESID 57 (T): N 124.711 124.711 120.480 4.231 RESID 57 (T): HA 4.390 4.390 4.520 -0.130 RESID 57 (T): CA 61.942 61.942 61.583 0.359 RESID 57 (T): CB 70.952 70.952 70.722 0.231 RESID 57 (T): H 8.830 8.830 7.914 0.916 RESID 58 (K): N 126.113 126.113 128.017 -1.904 RESID 58 (K): HA 5.282 5.282 5.077 0.205 RESID 58 (K): CA 54.501 54.501 55.246 -0.745 RESID 58 (K): CB 35.417 35.417 35.109 0.308 RESID 58 (K): H 8.739 8.739 8.596 0.143 RESID 59 (Y): N 127.472 127.472 125.722 1.750 RESID 59 (Y): HA 5.626 5.626 4.968 0.658 RESID 59 (Y): CA 51.825 51.825 56.093 -4.268 RESID 59 (Y): CB 40.685 40.685 40.074 0.611 RESID 59 (Y): H 9.524 9.524 8.565 0.959 RESID 60 (H): N 123.656 123.656 115.413 8.243 RESID 60 (H): HA 4.384 4.384 4.966 -0.582 RESID 60 (H): CA 55.467 55.467 53.843 1.624 RESID 60 (H): CB 30.819 30.819 32.190 -1.371 RESID 60 (H): H 9.284 9.284 8.525 0.759 RESID 61 (V): N 112.397 112.397 114.301 -1.904 RESID 61 (V): HA 4.737 4.737 4.478 0.259 RESID 61 (V): CA 58.079 58.079 59.140 -1.061 RESID 61 (V): CB 33.885 33.885 35.211 -1.326 RESID 61 (V): H 6.262 6.262 8.056 -1.794 RESID 62 (E): HA 4.041 4.041 4.686 -0.645 RESID 62 (E): CA 56.328 56.328 56.246 0.082 RESID 62 (E): CB 29.752 29.752 29.881 -0.129 RESID 63 (F): N 111.215 111.215 119.048 -7.833 RESID 63 (F): HA 4.571 4.571 4.741 -0.170 RESID 63 (F): CA 57.709 57.709 57.900 -0.191 RESID 63 (F): CB 37.605 37.605 42.468 -4.863 RESID 63 (F): H 6.419 6.419 7.891 -1.472 RESID 64 (L): N 119.701 119.701 121.357 -1.656 RESID 64 (L): HA 4.695 4.695 3.956 0.739 RESID 64 (L): CA 53.812 53.812 55.116 -1.304 RESID 64 (L): CB 44.338 44.338 41.877 2.461 RESID 64 (L): H 6.396 6.396 8.397 -2.001 RESID 65 (G): N 108.957 108.957 109.694 -0.737 RESID 65 (G): CA 43.178 43.178 43.817 -0.639 RESID 65 (G): H 8.084 8.084 8.028 0.056 RESID 66 (P): HA 4.411 4.411 4.249 0.162 RESID 66 (P): CA 64.995 64.995 64.761 0.234 RESID 66 (P): CB 31.791 31.791 32.040 -0.249 RESID 67 (L): N 114.479 114.479 118.015 -3.536 RESID 67 (L): HA 5.467 5.467 4.883 0.584 RESID 67 (L): CA 52.893 52.893 54.204 -1.311 RESID 67 (L): CB 40.438 40.438 41.252 -0.814 RESID 67 (L): H 7.484 7.484 8.252 -0.768 RESID 68 (G): N 108.957 108.957 109.472 -0.515 RESID 68 (G): CA 49.507 49.507 47.591 1.916 RESID 68 (G): H 7.659 7.659 8.111 -0.452 RESID 69 (K): N 124.459 124.459 121.808 2.651 RESID 69 (K): HA 4.046 4.046 4.147 -0.101 RESID 69 (K): CA 61.036 61.036 58.757 2.279 RESID 69 (K): CB 31.592 31.592 31.899 -0.308 RESID 69 (K): H 9.149 9.149 8.422 0.727 RESID 70 (D): N 122.631 122.631 120.038 2.593 RESID 70 (D): HA 4.715 4.715 4.556 0.159 RESID 70 (D): CA 57.895 57.895 57.425 0.470 RESID 70 (D): CB 42.157 42.157 40.969 1.188 RESID 70 (D): H 8.519 8.519 7.710 0.809 RESID 71 (L): N 119.276 119.276 120.254 -0.978 RESID 71 (L): HA 4.237 4.237 3.858 0.379 RESID 71 (L): CA 57.277 57.277 57.952 -0.675 RESID 71 (L): CB 43.077 43.077 41.626 1.451 RESID 71 (L): H 9.421 9.421 8.769 0.652 RESID 72 (T): N 119.204 119.204 115.181 4.023 RESID 72 (T): HA 4.033 4.033 4.362 -0.329 RESID 72 (T): CA 67.403 67.403 66.567 0.836 RESID 72 (T): CB 68.170 68.170 68.748 -0.578 RESID 72 (T): H 7.762 7.762 8.044 -0.282 RESID 73 (Q): N 125.845 125.845 121.305 4.540 RESID 73 (Q): HA 3.663 3.663 3.884 -0.221 RESID 73 (Q): CA 59.403 59.403 58.978 0.425 RESID 73 (Q): CB 25.559 25.559 28.253 -2.693 RESID 73 (Q): H 7.822 7.822 7.706 0.116 RESID 74 (A): N 123.013 123.013 121.403 1.610 RESID 74 (A): HA 4.133 4.133 4.176 -0.043 RESID 74 (A): CA 54.904 54.904 54.990 -0.086 RESID 74 (A): CB 19.150 19.150 18.197 0.953 RESID 74 (A): H 8.966 8.966 8.054 0.912 RESID 75 (W): N 120.717 120.717 120.364 0.353 RESID 75 (W): HA 4.899 4.899 4.399 0.500 RESID 75 (W): CA 59.072 59.072 60.438 -1.366 RESID 75 (W): CB 29.591 29.591 29.424 0.167 RESID 75 (W): H 8.932 8.932 7.775 1.157 RESID 76 (A): N 119.394 119.394 121.137 -1.743 RESID 76 (A): HA 3.975 3.975 3.961 0.014 RESID 76 (A): CA 54.878 54.878 55.499 -0.621 RESID 76 (A): CB 20.165 20.165 17.881 2.284 RESID 76 (A): H 7.650 7.650 8.021 -0.371 RESID 77 (V): N 119.658 119.658 119.290 0.368 RESID 77 (V): HA 3.224 3.224 3.653 -0.429 RESID 77 (V): CA 66.908 66.908 66.038 0.870 RESID 77 (V): CB 30.117 30.117 30.833 -0.716 RESID 77 (V): H 8.074 8.074 7.552 0.522 RESID 78 (A): N 121.951 121.951 121.927 0.024 RESID 78 (A): HA 4.024 4.024 4.179 -0.155 RESID 78 (A): CA 54.841 54.841 54.853 -0.012 RESID 78 (A): CB 17.499 17.499 18.287 -0.788 RESID 78 (A): H 8.421 8.421 7.468 0.953 RESID 79 (I): N 118.384 118.384 119.389 -1.005 RESID 79 (I): HA 3.616 3.616 3.818 -0.202 RESID 79 (I): CA 63.984 63.984 64.536 -0.552 RESID 79 (I): CB 38.196 38.196 37.894 0.302 RESID 79 (I): H 8.122 8.122 7.992 0.130 RESID 80 (A): N 124.708 124.708 121.633 3.075 RESID 80 (A): HA 3.978 3.978 4.104 -0.126 RESID 80 (A): CA 54.915 54.915 54.711 0.204 RESID 80 (A): CB 18.105 18.105 18.868 -0.763 RESID 80 (A): H 8.694 8.694 8.009 0.685 RESID 81 (L): N 114.303 114.303 117.742 -3.439 RESID 81 (L): HA 4.380 4.380 4.310 0.070 RESID 81 (L): CA 54.582 54.582 54.854 -0.272 RESID 81 (L): CB 43.212 43.212 42.656 0.556 RESID 81 (L): H 8.469 8.469 7.556 0.913 RESID 82 (G): N 112.196 112.196 108.403 3.793 RESID 82 (G): CA 46.958 46.958 45.727 1.231 RESID 82 (G): H 7.955 7.955 7.622 0.333 RESID 83 (V): N 109.426 109.426 113.142 -3.716 RESID 83 (V): HA 4.921 4.921 4.344 0.577 RESID 83 (V): CA 59.182 59.182 60.704 -1.522 RESID 83 (V): CB 31.441 31.441 32.898 -1.457 RESID 83 (V): H 8.267 8.267 8.144 0.123 RESID 84 (E): N 127.081 127.081 123.744 3.337 RESID 84 (E): HA 3.584 3.584 3.678 -0.094 RESID 84 (E): CA 61.356 61.356 60.875 0.481 RESID 84 (E): CB 28.970 28.970 28.866 0.104 RESID 84 (E): H 10.566 10.566 8.439 2.127 RESID 85 (D): N 117.467 117.467 116.371 1.096 RESID 85 (D): HA 4.587 4.587 4.519 0.068 RESID 85 (D): CA 56.279 56.279 56.068 0.211 RESID 85 (D): CB 39.732 39.732 40.097 -0.365 RESID 85 (D): H 8.946 8.946 8.605 0.341 RESID 86 (K): N 119.121 119.121 116.932 2.189 RESID 86 (K): HA 4.419 4.419 4.381 0.038 RESID 86 (K): CA 57.179 57.179 57.133 0.046 RESID 86 (K): CB 33.426 33.426 33.955 -0.529 RESID 86 (K): H 7.745 7.745 7.873 -0.128 RESID 87 (I): N 108.193 108.193 112.255 -4.062 RESID 87 (I): HA 4.238 4.238 4.413 -0.175 RESID 87 (I): CA 59.320 59.320 61.430 -2.110 RESID 87 (I): CB 40.000 40.000 38.225 1.775 RESID 87 (I): H 7.343 7.343 7.547 -0.204 RESID 88 (T): N 119.455 119.455 117.790 1.665 RESID 88 (T): HA 4.053 4.053 4.270 -0.217 RESID 88 (T): CA 69.780 69.780 65.605 4.175 RESID 88 (T): CB 68.491 68.491 68.743 -0.252 RESID 88 (T): H 7.746 7.746 7.813 -0.067 RESID 89 (A): N 123.122 123.122 124.033 -0.911 RESID 89 (A): HA 4.600 4.600 4.905 -0.305 RESID 89 (A): CA 57.291 57.291 56.180 1.111 RESID 89 (A): CB 15.197 15.197 17.131 -1.934 RESID 89 (A): H 9.125 9.125 8.609 0.516 RESID 90 (P): HA 4.416 4.416 4.284 0.132 RESID 90 (P): CA 65.221 65.221 65.570 -0.349 RESID 90 (P): CB 31.411 31.411 31.214 0.197 RESID 91 (M): N 119.468 119.468 117.053 2.415 RESID 91 (M): HA 4.370 4.370 4.172 0.198 RESID 91 (M): CA 56.901 56.901 59.038 -2.137 RESID 91 (M): CB 30.059 30.059 32.373 -2.314 RESID 91 (M): H 8.176 8.176 7.717 0.459 RESID 92 (F): N 120.720 120.720 119.684 1.036 RESID 92 (F): HA 4.518 4.518 4.291 0.227 RESID 92 (F): CA 63.883 63.883 61.648 2.235 RESID 92 (F): CB 39.324 39.324 38.592 0.732 RESID 92 (F): H 8.650 8.650 7.985 0.665 RESID 93 (E): N 117.705 117.705 119.082 -1.377 RESID 93 (E): HA 4.066 4.066 4.137 -0.071 RESID 93 (E): CA 59.403 59.403 59.108 0.294 RESID 93 (E): CB 29.642 29.642 29.655 -0.013 RESID 93 (E): H 8.240 8.240 8.517 -0.277 RESID 94 (A): N 123.067 123.067 120.459 2.608 RESID 94 (A): HA 4.451 4.451 4.807 -0.356 RESID 94 (A): CA 53.995 53.995 53.639 0.356 RESID 94 (A): CB 19.003 19.003 19.838 -0.835 RESID 94 (A): H 8.431 8.431 7.856 0.575 RESID 95 (V): N 115.582 115.582 118.258 -2.676 RESID 95 (V): HA 3.722 3.722 3.797 -0.075 RESID 95 (V): CA 65.804 65.804 65.161 0.643 RESID 95 (V): CB 31.739 31.739 32.631 -0.892 RESID 95 (V): H 8.467 8.467 7.819 0.648 RESID 96 (Q): N 113.295 113.295 118.307 -5.012 RESID 96 (Q): HA 4.551 4.551 4.364 0.187 RESID 96 (Q): CA 58.226 58.226 57.936 0.290 RESID 96 (Q): CB 30.679 30.679 29.902 0.777 RESID 96 (Q): H 8.184 8.184 8.437 -0.253 RESID 97 (K): N 118.621 118.621 119.872 -1.251 RESID 97 (K): HA 4.687 4.687 4.133 0.554 RESID 97 (K): CA 57.159 57.159 58.713 -1.554 RESID 97 (K): CB 32.542 32.542 32.935 -0.393 RESID 97 (K): H 8.231 8.231 7.801 0.429 RESID 98 (T): N 110.486 110.486 108.002 2.484 RESID 98 (T): HA 4.285 4.285 4.307 -0.022 RESID 98 (T): CA 62.420 62.420 62.357 0.063 RESID 98 (T): CB 68.343 68.343 69.918 -1.575 RESID 98 (T): H 8.612 8.612 7.709 0.903 RESID 99 (Q): N 115.751 115.751 116.305 -0.554 RESID 99 (Q): HA 4.185 4.185 4.280 -0.095 RESID 99 (Q): CA 56.986 56.986 57.060 -0.074 RESID 99 (Q): CB 25.623 25.623 26.197 -0.574 RESID 99 (Q): H 6.979 6.979 8.460 -1.481 RESID 100 (T): N 108.660 108.660 112.798 -4.138 RESID 100 (T): HA 4.350 4.350 4.067 0.283 RESID 100 (T): CA 61.035 61.035 64.554 -3.519 RESID 100 (T): CB 68.306 68.306 69.288 -0.982 RESID 100 (T): H 8.362 8.362 7.602 0.760 RESID 101 (V): N 121.417 121.417 123.088 -1.671 RESID 101 (V): HA 4.193 4.193 3.783 0.410 RESID 101 (V): CA 61.967 61.967 64.756 -2.789 RESID 101 (V): CB 31.349 31.349 30.795 0.554 RESID 101 (V): H 7.376 7.376 8.034 -0.658 RESID 102 (Q): N 127.472 127.472 124.798 2.674 RESID 102 (Q): HA 4.564 4.564 4.554 0.010 RESID 102 (Q): CA 55.116 55.116 55.855 -0.739 RESID 102 (Q): CB 30.768 30.768 32.012 -1.244 RESID 102 (Q): H 9.583 9.583 8.465 1.118 RESID 103 (S): N 116.698 116.698 114.837 1.861 RESID 103 (S): HA 4.883 4.883 4.786 0.097 RESID 103 (S): CA 56.423 56.423 57.227 -0.804 RESID 103 (S): CB 66.834 66.834 65.425 1.409 RESID 103 (S): H 8.539 8.539 7.663 0.876 RESID 104 (V): N 120.375 120.375 122.618 -2.243 RESID 104 (V): HA 3.740 3.740 3.577 0.163 RESID 104 (V): CA 65.756 65.756 66.026 -0.270 RESID 104 (V): CB 30.929 30.929 31.270 -0.341 RESID 104 (V): H 8.929 8.929 8.664 0.265 RESID 105 (A): N 125.255 125.255 120.452 4.803 RESID 105 (A): HA 4.000 4.000 3.909 0.091 RESID 105 (A): CA 54.906 54.906 54.510 0.396 RESID 105 (A): CB 18.053 18.053 18.070 -0.017 RESID 105 (A): H 8.099 8.099 8.430 -0.331 RESID 106 (D): N 118.317 118.317 117.613 0.704 RESID 106 (D): HA 4.375 4.375 4.641 -0.266 RESID 106 (D): CA 56.664 56.664 56.330 0.334 RESID 106 (D): CB 42.767 42.767 41.932 0.835 RESID 106 (D): H 7.603 7.603 8.164 -0.561 RESID 107 (I): N 120.210 120.210 120.459 -0.249 RESID 107 (I): HA 3.331 3.331 3.789 -0.458 RESID 107 (I): CA 65.609 65.609 64.675 0.934 RESID 107 (I): CB 37.890 37.890 38.036 -0.146 RESID 107 (I): H 7.342 7.342 7.128 0.214 RESID 108 (R): N 119.234 119.234 118.990 0.244 RESID 108 (R): HA 2.797 2.797 3.358 -0.561 RESID 108 (R): CA 58.656 58.656 58.594 0.062 RESID 108 (R): CB 29.842 29.842 28.497 1.345 RESID 108 (R): H 6.677 6.677 8.351 -1.674 RESID 109 (K): N 117.662 117.662 120.308 -2.646 RESID 109 (K): HA 3.846 3.846 3.988 -0.142 RESID 109 (K): CA 59.219 59.219 59.660 -0.441 RESID 109 (K): CB 31.974 31.974 32.053 -0.080 RESID 109 (K): H 7.164 7.164 7.973 -0.809 RESID 110 (V): N 118.257 118.257 119.447 -1.190 RESID 110 (V): HA 3.641 3.641 3.891 -0.250 RESID 110 (V): CA 66.062 66.062 65.785 0.277 RESID 110 (V): CB 31.224 31.224 30.882 0.342 RESID 110 (V): H 7.269 7.269 7.591 -0.322 RESID 111 (F): N 118.699 118.699 118.391 0.308 RESID 111 (F): HA 3.910 3.910 4.168 -0.258 RESID 111 (F): CA 61.480 61.480 63.204 -1.724 RESID 111 (F): CB 38.423 38.423 37.949 0.474 RESID 111 (F): H 7.411 7.411 7.994 -0.583 RESID 112 (V): N 121.527 121.527 120.559 0.968 RESID 112 (V): HA 4.611 4.611 3.893 0.718 RESID 112 (V): CA 64.719 64.719 65.864 -1.145 RESID 112 (V): CB 31.371 31.371 31.478 -0.107 RESID 112 (V): H 8.424 8.424 7.607 0.817 RESID 113 (D): N 124.032 124.032 121.429 2.603 RESID 113 (D): HA 4.447 4.447 4.354 0.093 RESID 113 (D): CA 56.678 56.678 57.015 -0.337 RESID 113 (D): CB 39.280 39.280 40.236 -0.956 RESID 113 (D): H 9.048 9.048 8.535 0.513 RESID 114 (A): N 121.399 121.399 118.562 2.837 RESID 114 (A): HA 4.467 4.467 4.228 0.239 RESID 114 (A): CA 51.878 51.878 53.006 -1.128 RESID 114 (A): CB 18.613 18.613 19.643 -1.030 RESID 114 (A): H 7.505 7.505 8.060 -0.555 RESID 115 (G): N 105.755 105.755 104.702 1.053 RESID 115 (G): CA 45.103 45.103 44.707 0.396 RESID 115 (G): H 7.895 7.895 7.884 0.011 RESID 116 (V): N 124.542 124.542 123.955 0.587 RESID 116 (V): HA 4.020 4.020 4.242 -0.222 RESID 116 (V): CA 61.601 61.601 61.273 0.328 RESID 116 (V): CB 31.739 31.739 32.804 -1.065 RESID 116 (V): H 8.095 8.095 8.144 -0.049 RESID 117 (K): N 128.363 128.363 128.590 -0.227 RESID 117 (K): HA 4.183 4.183 4.139 0.044 RESID 117 (K): CA 57.085 57.085 57.175 -0.090 RESID 117 (K): CB 31.812 31.812 32.435 -0.623 RESID 117 (K): H 9.102 9.102 8.781 0.321 RESID 118 (G): N 116.049 116.049 112.999 3.050 RESID 118 (G): CA 47.668 47.668 46.933 0.735 RESID 118 (G): H 9.300 9.300 8.806 0.494 RESID 119 (E): N 118.512 118.512 118.415 0.097 RESID 119 (E): HA 4.226 4.226 4.185 0.041 RESID 119 (E): CA 59.523 59.523 58.641 0.882 RESID 119 (E): CB 28.813 28.813 28.892 -0.079 RESID 119 (E): H 9.501 9.501 8.606 0.895 RESID 120 (D): N 121.262 121.262 119.065 2.197 RESID 120 (D): HA 4.579 4.579 4.580 -0.001 RESID 120 (D): CA 56.559 56.559 55.602 0.957 RESID 120 (D): CB 39.632 39.632 41.668 -2.036 RESID 120 (D): H 7.088 7.088 7.537 -0.449 RESID 121 (Y): N 123.619 123.619 121.607 2.012 RESID 121 (Y): HA 3.722 3.722 4.039 -0.317 RESID 121 (Y): CA 62.151 62.151 61.796 0.355 RESID 121 (Y): CB 38.002 38.002 38.456 -0.454 RESID 121 (Y): H 7.986 7.986 8.683 -0.697 RESID 122 (D): N 119.702 119.702 118.004 1.698 RESID 122 (D): HA 4.254 4.254 4.557 -0.303 RESID 122 (D): CA 57.122 57.122 56.490 0.632 RESID 122 (D): CB 39.611 39.611 40.446 -0.835 RESID 122 (D): H 8.812 8.812 8.438 0.374 RESID 123 (A): N 121.138 121.138 122.348 -1.210 RESID 123 (A): HA 4.226 4.226 4.364 -0.138 RESID 123 (A): CA 54.230 54.230 53.521 0.709 RESID 123 (A): CB 18.126 18.126 19.602 -1.476 RESID 123 (A): H 7.696 7.696 7.567 0.129 RESID 124 (A): N 120.299 120.299 122.605 -2.306 RESID 124 (A): HA 4.106 4.106 4.096 0.010 RESID 124 (A): CA 54.326 54.326 54.914 -0.588 RESID 124 (A): CB 18.565 18.565 18.190 0.375 RESID 124 (A): H 7.935 7.935 8.552 -0.617 RESID 125 (W): N 121.357 121.357 119.546 1.811 RESID 125 (W): HA 3.476 3.476 4.430 -0.954 RESID 125 (W): CA 61.463 61.463 60.364 1.099 RESID 125 (W): CB 28.377 28.377 29.227 -0.850 RESID 125 (W): H 8.948 8.948 7.929 1.019 RESID 126 (N): N 110.817 110.817 112.929 -2.112 RESID 126 (N): HA 4.843 4.843 4.716 0.127 RESID 126 (N): CA 52.522 52.522 53.026 -0.504 RESID 126 (N): CB 40.070 40.070 38.970 1.100 RESID 126 (N): H 7.024 7.024 7.812 -0.788 RESID 127 (S): N 116.650 116.650 114.886 1.764 RESID 127 (S): HA 4.472 4.472 4.651 -0.179 RESID 127 (S): CA 58.535 58.535 56.580 1.955 RESID 127 (S): CB 65.513 65.513 65.031 0.482 RESID 127 (S): H 7.831 7.831 7.828 0.003 RESID 128 (F): HA 4.278 4.278 4.331 -0.053 RESID 128 (F): CA 61.055 61.055 61.099 -0.044 RESID 128 (F): CB 38.368 38.368 39.167 -0.799 RESID 129 (V): N 120.058 120.058 118.719 1.339 RESID 129 (V): HA 3.714 3.714 3.758 -0.044 RESID 129 (V): CA 65.672 65.672 67.048 -1.376 RESID 129 (V): CB 31.778 31.778 31.321 0.457 RESID 129 (V): H 8.340 8.340 8.005 0.335 RESID 130 (V): N 122.552 122.552 118.916 3.636 RESID 130 (V): HA 3.511 3.511 3.591 -0.080 RESID 130 (V): CA 66.834 66.834 66.076 0.758 RESID 130 (V): CB 31.224 31.224 30.897 0.327 RESID 130 (V): H 7.163 7.163 7.514 -0.351 RESID 131 (K): N 122.079 122.079 119.994 2.085 RESID 131 (K): HA 3.756 3.756 3.716 0.040 RESID 131 (K): CA 59.734 59.734 59.674 0.060 RESID 131 (K): CB 31.518 31.518 31.274 0.244 RESID 131 (K): H 7.852 7.852 7.485 0.367 RESID 132 (S): N 115.836 115.836 114.790 1.046 RESID 132 (S): HA 4.155 4.155 4.170 -0.015 RESID 132 (S): CA 61.022 61.022 61.843 -0.820 RESID 132 (S): CB 62.309 62.309 63.079 -0.770 RESID 132 (S): H 8.258 8.258 8.264 -0.006 RESID 133 (L): N 124.754 124.754 122.395 2.359 RESID 133 (L): HA 4.197 4.197 4.071 0.126 RESID 133 (L): CA 57.564 57.564 57.846 -0.282 RESID 133 (L): CB 44.161 44.161 42.105 2.056 RESID 133 (L): H 8.140 8.140 8.053 0.087 RESID 134 (V): N 123.461 123.461 119.557 3.904 RESID 134 (V): HA 3.281 3.281 3.918 -0.637 RESID 134 (V): CA 68.857 68.857 65.982 2.875 RESID 134 (V): CB 30.856 30.856 31.076 -0.220 RESID 134 (V): H 8.718 8.718 8.437 0.281 RESID 135 (A): N 121.739 121.739 121.359 0.380 RESID 135 (A): HA 4.164 4.164 4.186 -0.022 RESID 135 (A): CA 54.929 54.929 54.790 0.139 RESID 135 (A): CB 17.426 17.426 18.295 -0.869 RESID 135 (A): H 7.513 7.513 7.979 -0.466 RESID 136 (Q): N 119.033 119.033 116.544 2.489 RESID 136 (Q): HA 4.076 4.076 3.947 0.129 RESID 136 (Q): CA 59.109 59.109 58.877 0.232 RESID 136 (Q): CB 29.085 29.085 28.422 0.663 RESID 136 (Q): H 8.473 8.473 8.301 0.172 RESID 137 (Q): N 119.734 119.734 116.827 2.907 RESID 137 (Q): HA 3.512 3.512 3.822 -0.310 RESID 137 (Q): CA 59.882 59.882 57.483 2.399 RESID 137 (Q): CB 30.843 30.843 27.556 3.287 RESID 137 (Q): H 7.995 7.995 7.578 0.417 RESID 138 (E): N 121.309 121.309 121.284 0.025 RESID 138 (E): HA 3.935 3.935 3.959 -0.024 RESID 138 (E): CA 58.977 58.977 58.831 0.146 RESID 138 (E): CB 28.965 28.965 28.940 0.025 RESID 138 (E): H 8.291 8.291 8.030 0.261 RESID 139 (K): N 122.121 122.121 120.516 1.605 RESID 139 (K): HA 4.117 4.117 3.975 0.142 RESID 139 (K): CA 58.924 58.924 59.257 -0.333 RESID 139 (K): CB 32.592 32.592 32.385 0.207 RESID 139 (K): H 8.603 8.603 7.679 0.924 RESID 140 (A): N 120.286 120.286 119.301 0.985 RESID 140 (A): HA 4.410 4.410 4.267 0.143 RESID 140 (A): CA 55.063 55.063 53.882 1.181 RESID 140 (A): CB 18.446 18.446 18.756 -0.310 RESID 140 (A): H 8.140 8.140 7.379 0.761 RESID 141 (A): N 116.994 116.994 120.504 -3.510 RESID 141 (A): HA 3.648 3.648 4.141 -0.493 RESID 141 (A): CA 54.515 54.515 54.154 0.361 RESID 141 (A): CB 18.001 18.001 19.093 -1.092 RESID 141 (A): H 7.251 7.251 8.004 -0.753 RESID 142 (A): N 121.272 121.272 120.103 1.169 RESID 142 (A): HA 4.184 4.184 4.105 0.079 RESID 142 (A): CA 54.657 54.657 54.241 0.416 RESID 142 (A): CB 18.217 18.217 18.210 0.007 RESID 142 (A): H 7.940 7.940 7.977 -0.037 RESID 143 (D): N 121.599 121.599 118.214 3.385 RESID 143 (D): HA 4.336 4.336 4.598 -0.262 RESID 143 (D): CA 56.975 56.975 54.415 2.560 RESID 143 (D): CB 40.035 40.035 41.266 -1.231 RESID 143 (D): H 9.272 9.272 7.931 1.341 RESID 144 (L): HA 4.111 4.111 3.953 0.158 RESID 144 (L): CA 54.547 54.547 55.372 -0.825 RESID 144 (L): CB 41.055 41.055 38.694 2.361 RESID 145 (Q): N 116.940 116.940 116.942 -0.002 RESID 145 (Q): HA 3.752 3.752 4.401 -0.649 RESID 145 (Q): CA 55.823 55.823 56.562 -0.739 RESID 145 (Q): CB 26.132 26.132 29.736 -3.604 RESID 145 (Q): H 7.750 7.750 8.423 -0.673 RESID 146 (L): N 119.399 119.399 120.093 -0.694 RESID 146 (L): HA 3.886 3.886 4.501 -0.615 RESID 146 (L): CA 56.313 56.313 55.348 0.965 RESID 146 (L): CB 43.142 43.142 42.904 0.238 RESID 146 (L): H 7.516 7.516 7.742 -0.226 RESID 147 (Q): N 123.118 123.118 117.306 5.812 RESID 147 (Q): HA 4.147 4.147 3.799 0.348 RESID 147 (Q): CA 54.867 54.867 56.714 -1.847 RESID 147 (Q): CB 30.525 30.525 27.824 2.701 RESID 147 (Q): H 8.895 8.895 8.215 0.680 RESID 148 (G): N 106.555 106.555 104.778 1.777 RESID 148 (G): CA 45.104 45.104 44.300 0.804 RESID 148 (G): H 7.275 7.275 7.434 -0.159 RESID 149 (V): N 110.030 110.030 117.099 -7.069 RESID 149 (V): HA 4.471 4.471 4.649 -0.178 RESID 149 (V): CA 57.637 57.637 59.121 -1.484 RESID 149 (V): CB 34.682 34.682 33.754 0.928 RESID 149 (V): H 8.267 8.267 8.252 0.015 RESID 150 (P): HA 4.810 4.810 4.584 0.226 RESID 150 (P): CA 62.144 62.144 62.891 -0.747 RESID 150 (P): CB 34.926 34.926 32.488 2.438 RESID 151 (A): N 123.567 123.567 122.703 0.864 RESID 151 (A): HA 4.885 4.885 4.617 0.268 RESID 151 (A): CA 51.625 51.625 51.915 -0.290 RESID 151 (A): CB 24.847 24.847 22.358 2.489 RESID 151 (A): H 8.249 8.249 8.271 -0.022 RESID 152 (M): N 121.866 121.866 121.901 -0.035 RESID 152 (M): HA 5.724 5.724 5.126 0.598 RESID 152 (M): CA 55.487 55.487 55.323 0.164 RESID 152 (M): CB 36.830 36.830 36.331 0.499 RESID 152 (M): H 8.610 8.610 8.402 0.208 RESID 153 (Y): N 124.782 124.782 122.695 2.087 RESID 153 (Y): HA 5.754 5.754 5.445 0.309 RESID 153 (Y): CA 56.208 56.208 56.666 -0.458 RESID 153 (Y): CB 42.990 42.990 42.306 0.684 RESID 153 (Y): H 9.685 9.685 8.913 0.772 RESID 154 (V): N 121.914 121.914 118.787 3.127 RESID 154 (V): CB 34.660 34.660 35.325 -0.665 RESID 154 (V): H 9.441 9.441 8.989 0.452 RESID 155 (N): HA 4.739 4.739 4.356 0.383 RESID 155 (N): CA 54.473 54.473 54.713 -0.240 RESID 155 (N): CB 37.154 37.154 38.024 -0.870 RESID 156 (G): N 106.059 106.059 103.855 2.204 RESID 156 (G): CA 46.186 46.186 45.536 0.650 RESID 156 (G): H 9.354 9.354 8.463 0.891 RESID 157 (K): N 114.357 114.357 112.210 2.147 RESID 157 (K): HA 4.552 4.552 4.304 0.248 RESID 157 (K): CA 56.755 56.755 56.440 0.315 RESID 157 (K): CB 36.788 36.788 33.957 2.831 RESID 157 (K): H 7.877 7.877 7.763 0.114 RESID 158 (Y): N 117.900 117.900 120.635 -2.735 RESID 158 (Y): HA 5.864 5.864 5.720 0.144 RESID 158 (Y): CA 54.856 54.856 55.960 -1.104 RESID 158 (Y): CB 42.879 42.879 41.202 1.677 RESID 158 (Y): H 7.876 7.876 8.342 -0.466 RESID 159 (Q): N 125.094 125.094 121.145 3.949 RESID 159 (Q): HA 4.753 4.753 5.007 -0.254 RESID 159 (Q): CA 53.406 53.406 53.772 -0.366 RESID 159 (Q): CB 31.849 31.849 32.877 -1.028 RESID 159 (Q): H 9.701 9.701 8.807 0.894 RESID 160 (L): N 131.941 131.941 125.145 6.796 RESID 160 (L): HA 4.011 4.011 4.192 -0.181 RESID 160 (L): CA 53.995 53.995 55.369 -1.374 RESID 160 (L): CB 40.075 40.075 41.323 -1.248 RESID 160 (L): H 8.551 8.551 8.280 0.271 RESID 161 (N): N 118.639 118.639 122.362 -3.723 RESID 161 (N): HA 5.496 5.496 5.188 0.308 RESID 161 (N): CA 49.769 49.769 50.060 -0.291 RESID 161 (N): CB 38.911 38.911 39.743 -0.833 RESID 161 (N): H 8.285 8.285 8.562 -0.277 RESID 162 (P): HA 4.789 4.789 4.825 -0.036 RESID 162 (P): CA 64.774 64.774 65.215 -0.441 RESID 162 (P): CB 32.178 32.178 32.580 -0.402 RESID 163 (Q): N 116.006 116.006 117.291 -1.285 RESID 163 (Q): HA 4.226 4.226 4.286 -0.060 RESID 163 (Q): CA 57.966 57.966 57.228 0.738 RESID 163 (Q): CB 27.976 27.976 28.416 -0.440 RESID 163 (Q): H 8.086 8.086 8.112 -0.026 RESID 164 (G): N 107.393 107.393 106.210 1.183 RESID 164 (G): CA 44.603 44.603 44.589 0.014 RESID 164 (G): H 8.030 8.030 7.803 0.227 RESID 165 (M): N 119.802 119.802 119.542 0.260 RESID 165 (M): HA 4.636 4.636 4.564 0.072 RESID 165 (M): CA 54.567 54.567 56.239 -1.672 RESID 165 (M): CB 34.464 34.464 34.851 -0.387 RESID 165 (M): H 7.451 7.451 7.863 -0.412 RESID 166 (D): N 121.681 121.681 120.452 1.229 RESID 166 (D): HA 4.633 4.633 4.654 -0.021 RESID 166 (D): CA 54.181 54.181 55.030 -0.849 RESID 166 (D): CB 40.653 40.653 41.237 -0.584 RESID 166 (D): H 8.694 8.694 8.615 0.079 RESID 167 (T): N 112.609 112.609 115.666 -3.057 RESID 167 (T): HA 4.224 4.224 4.547 -0.323 RESID 167 (T): CA 60.340 60.340 61.399 -1.059 RESID 167 (T): CB 68.416 68.416 68.661 -0.245 RESID 167 (T): H 7.860 7.860 8.250 -0.390 RESID 168 (S): N 118.936 118.936 116.639 2.297 RESID 168 (S): HA 4.158 4.158 4.510 -0.352 RESID 168 (S): CA 60.874 60.874 58.854 2.020 RESID 168 (S): CB 63.123 63.123 63.149 -0.026 RESID 168 (S): H 8.739 8.739 8.268 0.471 RESID 169 (N): N 117.875 117.875 119.034 -1.159 RESID 169 (N): HA 4.773 4.773 4.882 -0.109 RESID 169 (N): CA 52.348 52.348 53.270 -0.922 RESID 169 (N): CB 40.692 40.692 40.068 0.624 RESID 169 (N): H 7.341 7.341 8.175 -0.834 RESID 170 (M): N 123.431 123.431 116.102 7.329 RESID 170 (M): HA 4.600 4.600 3.993 0.607 RESID 170 (M): CA 57.233 57.233 58.436 -1.203 RESID 170 (M): CB 32.751 32.751 30.076 2.675 RESID 170 (M): H 9.186 9.186 8.333 0.853 RESID 171 (D): N 120.825 120.825 121.450 -0.625 RESID 171 (D): HA 4.493 4.493 4.376 0.117 RESID 171 (D): CA 57.506 57.506 57.118 0.388 RESID 171 (D): CB 39.788 39.788 40.957 -1.169 RESID 171 (D): H 8.232 8.232 8.352 -0.120 RESID 172 (V): N 122.666 122.666 118.231 4.435 RESID 172 (V): HA 3.778 3.778 3.873 -0.095 RESID 172 (V): CA 65.539 65.539 64.683 0.855 RESID 172 (V): CB 31.855 31.855 32.014 -0.159 RESID 172 (V): H 7.872 7.872 7.597 0.275 RESID 173 (F): N 121.872 121.872 122.904 -1.032 RESID 173 (F): HA 4.380 4.380 4.420 -0.040 RESID 173 (F): CA 61.464 61.464 61.300 0.165 RESID 173 (F): CB 39.274 39.274 39.104 0.170 RESID 173 (F): H 8.250 8.250 7.915 0.335 RESID 174 (V): N 117.535 117.535 118.338 -0.803 RESID 174 (V): HA 3.043 3.043 3.499 -0.456 RESID 174 (V): CA 66.903 66.903 65.325 1.578 RESID 174 (V): CB 31.371 31.371 30.782 0.589 RESID 174 (V): H 8.138 8.138 7.731 0.407 RESID 175 (A): N 121.129 121.129 122.469 -1.340 RESID 175 (A): HA 4.126 4.126 4.036 0.090 RESID 175 (A): CA 54.768 54.768 54.778 -0.010 RESID 175 (A): CB 18.015 18.015 18.484 -0.469 RESID 175 (A): H 7.396 7.396 7.443 -0.047 RESID 176 (Q): N 120.043 120.043 116.905 3.138 RESID 176 (Q): HA 4.079 4.079 4.184 -0.105 RESID 176 (Q): CA 58.962 58.962 58.292 0.670 RESID 176 (Q): CB 28.049 28.049 29.398 -1.349 RESID 176 (Q): H 8.721 8.721 7.512 1.209 RESID 177 (Y): N 127.981 127.981 122.825 5.156 RESID 177 (Y): HA 3.591 3.591 4.021 -0.430 RESID 177 (Y): CA 61.562 61.562 61.544 0.018 RESID 177 (Y): CB 37.978 37.978 38.196 -0.218 RESID 177 (Y): H 9.002 9.002 8.441 0.561 RESID 178 (A): N 119.796 119.796 118.254 1.542 RESID 178 (A): HA 4.030 4.030 3.939 0.091 RESID 178 (A): CA 55.405 55.405 54.817 0.588 RESID 178 (A): CB 17.969 17.969 18.092 -0.123 RESID 178 (A): H 8.392 8.392 8.010 0.382 RESID 179 (D): N 117.823 117.823 118.317 -0.494 RESID 179 (D): HA 4.419 4.419 4.470 -0.051 RESID 179 (D): CA 57.296 57.296 57.151 0.145 RESID 179 (D): CB 41.803 41.803 41.090 0.713 RESID 179 (D): H 8.379 8.379 7.662 0.717 RESID 180 (T): N 117.846 117.846 116.032 1.814 RESID 180 (T): HA 4.179 4.179 3.970 0.209 RESID 180 (T): CA 67.378 67.378 65.556 1.822 RESID 180 (T): CB 67.733 67.733 68.460 -0.727 RESID 180 (T): H 8.255 8.255 7.934 0.321 RESID 181 (V): N 120.101 120.101 120.974 -0.873 RESID 181 (V): HA 3.181 3.181 3.455 -0.274 RESID 181 (V): CA 67.780 67.780 66.779 1.001 RESID 181 (V): CB 30.931 30.931 31.422 -0.491 RESID 181 (V): H 7.772 7.772 7.925 -0.153 RESID 182 (K): N 119.144 119.144 118.837 0.307 RESID 182 (K): HA 3.630 3.630 3.885 -0.255 RESID 182 (K): CA 60.361 60.361 59.328 1.033 RESID 182 (K): CB 32.280 32.280 32.161 0.119 RESID 182 (K): H 7.758 7.758 7.328 0.430 RESID 183 (Q): N 116.269 116.269 118.671 -2.402 RESID 183 (Q): HA 3.985 3.985 4.134 -0.149 RESID 183 (Q): CA 59.283 59.283 58.586 0.697 RESID 183 (Q): CB 29.323 29.323 28.651 0.672 RESID 183 (Q): H 8.114 8.114 8.160 -0.046 RESID 184 (L): N 119.688 119.688 118.263 1.425 RESID 184 (L): HA 3.635 3.635 3.847 -0.212 RESID 184 (L): CA 57.041 57.041 56.645 0.396 RESID 184 (L): CB 42.060 42.060 41.725 0.335 RESID 184 (L): H 8.000 8.000 7.591 0.409 RESID 185 (V): N 121.017 121.017 117.233 3.784 RESID 185 (V): HA 3.512 3.512 3.821 -0.309 RESID 185 (V): CA 65.742 65.742 65.234 0.508 RESID 185 (V): CB 31.564 31.564 32.009 -0.445 RESID 185 (V): H 8.494 8.494 7.647 0.847 RESID 186 (E): N 117.535 117.535 116.118 1.417 RESID 186 (E): HA 4.120 4.120 4.316 -0.196 RESID 186 (E): CA 57.159 57.159 56.934 0.224 RESID 186 (E): CB 29.789 29.789 29.702 0.087 RESID 186 (E): H 7.541 7.541 7.518 0.023 RESID 187 (K): N 121.929 121.929 121.058 0.871 RESID 187 (K): HA 4.126 4.126 4.448 -0.322 RESID 187 (K): CA 57.748 57.748 54.923 2.825 RESID 187 (K): CB 32.718 32.718 31.266 1.452 RESID 187 (K): H 7.358 7.358 7.212 0.146 N HA C CA CB H RESID 1 (A): 4.933 0.357 ----- -1.542 1.517 -0.482 RESID 2 (Q): 3.934 -0.054 ----- 0.160 -1.493 0.362 RESID 3 (I): -0.267 -0.399 ----- 1.760 -0.171 -0.110 RESID 4 (T): 3.371 -0.116 ----- 0.040 -0.413 0.294 RESID 5 (D): 3.839 0.051 ----- 0.494 0.769 -0.177 RESID 6 (G): 4.581 ----- ----- -0.830 ----- 0.238 RESID 7 (K): 0.884 0.256 ----- -0.608 -1.353 0.656 RESID 8 (Q): 0.524 -0.526 ----- 1.926 -2.531 0.573 RESID 9 (Y): -2.319 -0.398 ----- -0.994 -0.187 0.232 RESID 10 (I): 0.702 0.165 ----- 0.540 0.968 0.286 RESID 11 (T): 7.528 -0.489 ----- 1.964 -1.374 0.901 RESID 12 (L): 2.894 -0.119 ----- 0.229 -0.965 0.003 RESID 13 (D): 2.508 -0.112 ----- 0.183 -0.447 0.185 RESID 14 (K): -0.587 0.087 ----- -1.424 -1.052 -0.358 RESID 15 (P): ----- 0.168 ----- -0.647 1.159 ----- RESID 16 (I): ----- 0.042 ----- -1.985 -3.221 ----- RESID 17 (A): 1.611 0.137 ----- -0.429 0.502 0.004 RESID 18 (G): ----- ----- ----- 0.444 ----- ----- RESID 20 (P): ----- 0.115 ----- -0.377 -0.537 ----- RESID 23 (L): ----- -0.082 ----- -0.216 -0.482 ----- RESID 24 (E): 9.143 0.407 ----- -0.495 0.925 0.683 RESID 25 (F): 3.370 0.223 ----- -1.139 0.176 0.851 RESID 26 (F): 4.053 -0.231 ----- -1.531 3.030 0.395 RESID 27 (S): -3.930 -0.271 ----- -0.420 -0.022 -1.201 RESID 28 (F): 13.149 0.021 ----- 3.271 -0.869 2.426 RESID 29 (Y): -1.066 -0.190 ----- 1.339 1.222 0.396 RESID 30 (C): 3.320 0.300 ----- -3.254 19.770 -0.573 RESID 31 (P): ----- 0.459 ----- 2.590 -0.350 ----- RESID 32 (H): ----- 0.502 ----- -1.161 2.037 ----- RESID 33 (C): -2.414 0.225 ----- -0.365 7.535 0.613 RESID 34 (Y): 2.972 -0.113 ----- -1.125 0.278 -0.711 RESID 35 (Q): 2.474 -0.004 ----- -0.626 0.157 -0.847 RESID 36 (F): 3.327 -0.034 ----- -0.593 0.208 0.379 RESID 37 (E): -0.396 0.107 ----- 0.309 0.222 0.060 RESID 38 (E): -5.436 0.073 ----- -1.888 -0.980 -0.246 RESID 39 (V): 0.102 -0.068 ----- 0.415 -0.953 -0.408 RESID 40 (L): -1.222 -0.026 ----- -0.703 1.070 0.194 RESID 41 (H): -2.059 0.209 ----- -1.917 -1.246 -1.119 RESID 42 (V): 0.391 -0.555 ----- 1.320 -0.659 0.151 RESID 43 (S): -2.433 0.075 ----- -1.147 -0.326 0.244 RESID 44 (D): 1.493 -0.035 ----- -0.561 0.367 -0.574 RESID 45 (N): 0.143 -0.225 ----- 1.148 0.643 -0.063 RESID 46 (V): -1.255 -0.179 ----- -0.126 -0.335 -0.079 RESID 47 (R): 0.002 -0.272 ----- 1.090 0.794 0.222 RESID 48 (Q): -2.943 -0.104 ----- -0.025 -0.291 -0.079 RESID 49 (K): 0.344 -0.093 ----- -0.638 -0.448 -0.417 RESID 50 (L): -3.682 0.168 ----- -0.971 -0.769 -0.321 RESID 51 (P): ----- -0.162 ----- 0.372 -1.251 ----- RESID 52 (E): 6.469 -0.062 ----- 1.145 1.052 0.219 RESID 53 (G): 3.259 ----- ----- -0.796 ----- 0.400 RESID 54 (T): 0.591 0.103 ----- -0.361 -0.134 0.018 RESID 55 (K): 10.080 0.387 ----- -0.928 1.503 0.482 RESID 56 (M): 2.030 1.093 ----- -2.755 1.905 0.048 RESID 57 (T): 4.231 -0.130 ----- 0.359 0.231 0.916 RESID 58 (K): -1.904 0.205 ----- -0.745 0.308 0.143 RESID 59 (Y): 1.750 0.658 ----- -4.268 0.611 0.959 RESID 60 (H): 8.243 -0.582 ----- 1.624 -1.371 0.759 RESID 61 (V): -1.904 0.259 ----- -1.061 -1.326 -1.794 RESID 62 (E): ----- -0.645 ----- 0.082 -0.129 ----- RESID 63 (F): -7.833 -0.170 ----- -0.191 -4.863 -1.472 RESID 64 (L): -1.656 0.739 ----- -1.304 2.461 -2.001 RESID 65 (G): -0.737 ----- ----- -0.639 ----- 0.056 RESID 66 (P): ----- 0.162 ----- 0.234 -0.249 ----- RESID 67 (L): -3.536 0.584 ----- -1.311 -0.814 -0.768 RESID 68 (G): -0.515 ----- ----- 1.916 ----- -0.452 RESID 69 (K): 2.651 -0.101 ----- 2.279 -0.308 0.727 RESID 70 (D): 2.593 0.159 ----- 0.470 1.188 0.809 RESID 71 (L): -0.978 0.379 ----- -0.675 1.451 0.652 RESID 72 (T): 4.023 -0.329 ----- 0.836 -0.578 -0.282 RESID 73 (Q): 4.540 -0.221 ----- 0.425 -2.693 0.116 RESID 74 (A): 1.610 -0.043 ----- -0.086 0.953 0.912 RESID 75 (W): 0.353 0.500 ----- -1.366 0.167 1.157 RESID 76 (A): -1.743 0.014 ----- -0.621 2.284 -0.371 RESID 77 (V): 0.368 -0.429 ----- 0.870 -0.716 0.522 RESID 78 (A): 0.024 -0.155 ----- -0.012 -0.788 0.953 RESID 79 (I): -1.005 -0.202 ----- -0.552 0.302 0.130 RESID 80 (A): 3.075 -0.126 ----- 0.204 -0.763 0.685 RESID 81 (L): -3.439 0.070 ----- -0.272 0.556 0.913 RESID 82 (G): 3.793 ----- ----- 1.231 ----- 0.333 RESID 83 (V): -3.716 0.577 ----- -1.522 -1.457 0.123 RESID 84 (E): 3.337 -0.094 ----- 0.481 0.104 2.127 RESID 85 (D): 1.096 0.068 ----- 0.211 -0.365 0.341 RESID 86 (K): 2.189 0.038 ----- 0.046 -0.529 -0.128 RESID 87 (I): -4.062 -0.175 ----- -2.110 1.775 -0.204 RESID 88 (T): 1.665 -0.217 ----- 4.175 -0.252 -0.067 RESID 89 (A): -0.911 -0.305 ----- 1.111 -1.934 0.516 RESID 90 (P): ----- 0.132 ----- -0.349 0.197 ----- RESID 91 (M): 2.415 0.198 ----- -2.137 -2.314 0.459 RESID 92 (F): 1.036 0.227 ----- 2.235 0.732 0.665 RESID 93 (E): -1.377 -0.071 ----- 0.294 -0.013 -0.277 RESID 94 (A): 2.608 -0.356 ----- 0.356 -0.835 0.575 RESID 95 (V): -2.676 -0.075 ----- 0.643 -0.892 0.648 RESID 96 (Q): -5.012 0.187 ----- 0.290 0.777 -0.253 RESID 97 (K): -1.251 0.554 ----- -1.554 -0.393 0.429 RESID 98 (T): 2.484 -0.022 ----- 0.063 -1.575 0.903 RESID 99 (Q): -0.554 -0.095 ----- -0.074 -0.574 -1.481 RESID 100 (T): -4.138 0.283 ----- -3.519 -0.982 0.760 RESID 101 (V): -1.671 0.410 ----- -2.789 0.554 -0.658 RESID 102 (Q): 2.674 0.010 ----- -0.739 -1.244 1.118 RESID 103 (S): 1.861 0.097 ----- -0.804 1.409 0.876 RESID 104 (V): -2.243 0.163 ----- -0.270 -0.341 0.265 RESID 105 (A): 4.803 0.091 ----- 0.396 -0.017 -0.331 RESID 106 (D): 0.704 -0.266 ----- 0.334 0.835 -0.561 RESID 107 (I): -0.249 -0.458 ----- 0.934 -0.146 0.214 RESID 108 (R): 0.244 -0.561 ----- 0.062 1.345 -1.674 RESID 109 (K): -2.646 -0.142 ----- -0.441 -0.080 -0.809 RESID 110 (V): -1.190 -0.250 ----- 0.277 0.342 -0.322 RESID 111 (F): 0.308 -0.258 ----- -1.724 0.474 -0.583 RESID 112 (V): 0.968 0.718 ----- -1.145 -0.107 0.817 RESID 113 (D): 2.603 0.093 ----- -0.337 -0.956 0.513 RESID 114 (A): 2.837 0.239 ----- -1.128 -1.030 -0.555 RESID 115 (G): 1.053 ----- ----- 0.396 ----- 0.011 RESID 116 (V): 0.587 -0.222 ----- 0.328 -1.065 -0.049 RESID 117 (K): -0.227 0.044 ----- -0.090 -0.623 0.321 RESID 118 (G): 3.050 ----- ----- 0.735 ----- 0.494 RESID 119 (E): 0.097 0.041 ----- 0.882 -0.079 0.895 RESID 120 (D): 2.197 -0.001 ----- 0.957 -2.036 -0.449 RESID 121 (Y): 2.012 -0.317 ----- 0.355 -0.454 -0.697 RESID 122 (D): 1.698 -0.303 ----- 0.632 -0.835 0.374 RESID 123 (A): -1.210 -0.138 ----- 0.709 -1.476 0.129 RESID 124 (A): -2.306 0.010 ----- -0.588 0.375 -0.617 RESID 125 (W): 1.811 -0.954 ----- 1.099 -0.850 1.019 RESID 126 (N): -2.112 0.127 ----- -0.504 1.100 -0.788 RESID 127 (S): 1.764 -0.179 ----- 1.955 0.482 0.003 RESID 128 (F): ----- -0.053 ----- -0.044 -0.799 ----- RESID 129 (V): 1.339 -0.044 ----- -1.376 0.457 0.335 RESID 130 (V): 3.636 -0.080 ----- 0.758 0.327 -0.351 RESID 131 (K): 2.085 0.040 ----- 0.060 0.244 0.367 RESID 132 (S): 1.046 -0.015 ----- -0.820 -0.770 -0.006 RESID 133 (L): 2.359 0.126 ----- -0.282 2.056 0.087 RESID 134 (V): 3.904 -0.637 ----- 2.875 -0.220 0.281 RESID 135 (A): 0.380 -0.022 ----- 0.139 -0.869 -0.466 RESID 136 (Q): 2.489 0.129 ----- 0.232 0.663 0.172 RESID 137 (Q): 2.907 -0.310 ----- 2.399 3.287 0.417 RESID 138 (E): 0.025 -0.024 ----- 0.146 0.025 0.261 RESID 139 (K): 1.605 0.142 ----- -0.333 0.207 0.924 RESID 140 (A): 0.985 0.143 ----- 1.181 -0.310 0.761 RESID 141 (A): -3.510 -0.493 ----- 0.361 -1.092 -0.753 RESID 142 (A): 1.169 0.079 ----- 0.416 0.007 -0.037 RESID 143 (D): 3.385 -0.262 ----- 2.560 -1.231 1.341 RESID 144 (L): ----- 0.158 ----- -0.825 2.361 ----- RESID 145 (Q): -0.002 -0.649 ----- -0.739 -3.604 -0.673 RESID 146 (L): -0.694 -0.615 ----- 0.965 0.238 -0.226 RESID 147 (Q): 5.812 0.348 ----- -1.847 2.701 0.680 RESID 148 (G): 1.777 ----- ----- 0.804 ----- -0.159 RESID 149 (V): -7.069 -0.178 ----- -1.484 0.928 0.015 RESID 150 (P): ----- 0.226 ----- -0.747 2.438 ----- RESID 151 (A): 0.864 0.268 ----- -0.290 2.489 -0.022 RESID 152 (M): -0.035 0.598 ----- 0.164 0.499 0.208 RESID 153 (Y): 2.087 0.309 ----- -0.458 0.684 0.772 RESID 154 (V): 3.127 ----- ----- ----- -0.665 0.452 RESID 155 (N): ----- 0.383 ----- -0.240 -0.870 ----- RESID 156 (G): 2.204 ----- ----- 0.650 ----- 0.891 RESID 157 (K): 2.147 0.248 ----- 0.315 2.831 0.114 RESID 158 (Y): -2.735 0.144 ----- -1.104 1.677 -0.466 RESID 159 (Q): 3.949 -0.254 ----- -0.366 -1.028 0.894 RESID 160 (L): 6.796 -0.181 ----- -1.374 -1.248 0.271 RESID 161 (N): -3.723 0.308 ----- -0.291 -0.833 -0.277 RESID 162 (P): ----- -0.036 ----- -0.441 -0.402 ----- RESID 163 (Q): -1.285 -0.060 ----- 0.738 -0.440 -0.026 RESID 164 (G): 1.183 ----- ----- 0.014 ----- 0.227 RESID 165 (M): 0.260 0.072 ----- -1.672 -0.387 -0.412 RESID 166 (D): 1.229 -0.021 ----- -0.849 -0.584 0.079 RESID 167 (T): -3.057 -0.323 ----- -1.059 -0.245 -0.390 RESID 168 (S): 2.297 -0.352 ----- 2.020 -0.026 0.471 RESID 169 (N): -1.159 -0.109 ----- -0.922 0.624 -0.834 RESID 170 (M): 7.329 0.607 ----- -1.203 2.675 0.853 RESID 171 (D): -0.625 0.117 ----- 0.388 -1.169 -0.120 RESID 172 (V): 4.435 -0.095 ----- 0.855 -0.159 0.275 RESID 173 (F): -1.032 -0.040 ----- 0.165 0.170 0.335 RESID 174 (V): -0.803 -0.456 ----- 1.578 0.589 0.407 RESID 175 (A): -1.340 0.090 ----- -0.010 -0.469 -0.047 RESID 176 (Q): 3.138 -0.105 ----- 0.670 -1.349 1.209 RESID 177 (Y): 5.156 -0.430 ----- 0.018 -0.218 0.561 RESID 178 (A): 1.542 0.091 ----- 0.588 -0.123 0.382 RESID 179 (D): -0.494 -0.051 ----- 0.145 0.713 0.717 RESID 180 (T): 1.814 0.209 ----- 1.822 -0.727 0.321 RESID 181 (V): -0.873 -0.274 ----- 1.001 -0.491 -0.153 RESID 182 (K): 0.307 -0.255 ----- 1.033 0.119 0.430 RESID 183 (Q): -2.402 -0.149 ----- 0.697 0.672 -0.046 RESID 184 (L): 1.425 -0.212 ----- 0.396 0.335 0.409 RESID 185 (V): 3.784 -0.309 ----- 0.508 -0.445 0.847 RESID 186 (E): 1.417 -0.196 ----- 0.224 0.087 0.023 RESID 187 (K): 0.871 -0.322 ----- 2.825 1.452 0.146 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 168 Average Difference: -0.940 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 195 Average Difference: -0.007 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 184 Average Difference: 0.031 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 2.004 ppm Count: 174 Average Difference: -0.109 +/- 2.007 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 168 Average Difference: -0.136 +/- 0.643 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.810 -0.039 RESID 0 (N): CA 53.288 53.288 53.410 -0.122 RESID 0 (N): CB 38.921 38.921 40.136 -1.215 RESID 1 (A): N 125.275 125.275 120.632 4.643 RESID 1 (A): HA 4.319 4.319 4.065 0.254 RESID 1 (A): CA 52.033 52.033 53.368 -1.335 RESID 1 (A): CB 19.124 19.124 17.654 1.470 RESID 1 (A): H 8.441 8.441 8.752 -0.311 RESID 2 (Q): N 121.120 121.120 115.628 5.492 RESID 2 (Q): HA 4.479 4.479 4.579 -0.100 RESID 2 (Q): CA 55.413 55.413 54.338 1.075 RESID 2 (Q): CB 29.494 29.494 29.564 -0.070 RESID 2 (Q): H 8.334 8.334 7.949 0.385 RESID 3 (I): N 120.380 120.380 117.654 2.726 RESID 3 (I): HA 4.411 4.411 4.599 -0.188 RESID 3 (I): CA 60.793 60.793 60.194 0.599 RESID 3 (I): CB 39.691 39.691 39.794 -0.103 RESID 3 (I): H 8.197 8.197 8.160 0.037 RESID 4 (T): N 120.223 120.223 115.701 4.522 RESID 4 (T): HA 4.566 4.566 4.574 -0.008 RESID 4 (T): CA 61.500 61.500 61.142 0.358 RESID 4 (T): CB 71.727 71.727 71.380 0.347 RESID 4 (T): H 9.119 9.119 8.249 0.870 RESID 5 (D): N 128.193 128.193 119.945 8.248 RESID 5 (D): HA 3.146 3.146 3.243 -0.097 RESID 5 (D): CA 55.349 55.349 54.692 0.657 RESID 5 (D): CB 41.001 41.001 40.569 0.431 RESID 5 (D): H 8.510 8.510 8.115 0.395 RESID 6 (G): N 117.400 117.400 111.926 5.474 RESID 6 (G): CA 44.982 44.982 46.276 -1.294 RESID 6 (G): H 8.608 8.608 8.525 0.083 RESID 7 (K): N 122.122 122.122 120.998 1.124 RESID 7 (K): HA 4.602 4.602 4.391 0.211 RESID 7 (K): CA 56.664 56.664 57.046 -0.382 RESID 7 (K): CB 31.763 31.763 33.170 -1.407 RESID 7 (K): H 8.131 8.131 7.246 0.885 RESID 8 (Q): N 115.920 115.920 115.885 0.035 RESID 8 (Q): HA 4.129 4.129 4.462 -0.333 RESID 8 (Q): CA 59.067 59.067 56.969 2.098 RESID 8 (Q): CB 27.086 27.086 30.644 -3.558 RESID 8 (Q): H 8.548 8.548 7.758 0.790 RESID 9 (Y): N 112.118 112.118 113.873 -1.755 RESID 9 (Y): HA 5.118 5.118 5.414 -0.296 RESID 9 (Y): CA 54.738 54.738 55.823 -1.085 RESID 9 (Y): CB 41.177 41.177 41.134 0.043 RESID 9 (Y): H 7.572 7.572 7.652 -0.080 RESID 10 (I): N 119.488 119.488 118.567 0.921 RESID 10 (I): HA 4.581 4.581 4.453 0.128 RESID 10 (I): CA 58.998 58.998 58.500 0.498 RESID 10 (I): CB 42.003 42.003 41.001 1.002 RESID 10 (I): H 9.365 9.365 9.167 0.198 RESID 11 (T): N 126.054 126.054 118.121 7.933 RESID 11 (T): HA 4.837 4.837 5.304 -0.467 RESID 11 (T): CA 63.376 63.376 61.416 1.960 RESID 11 (T): CB 68.487 68.487 70.416 -1.929 RESID 11 (T): H 9.153 9.153 8.232 0.921 RESID 12 (L): N 129.370 129.370 125.686 3.684 RESID 12 (L): HA 4.249 4.249 4.542 -0.293 RESID 12 (L): CA 55.286 55.286 54.442 0.844 RESID 12 (L): CB 41.506 41.506 42.778 -1.272 RESID 12 (L): H 8.636 8.636 8.517 0.119 RESID 13 (D): N 122.179 122.179 121.753 0.426 RESID 13 (D): HA 4.438 4.438 4.520 -0.082 RESID 13 (D): CA 55.724 55.724 55.839 -0.115 RESID 13 (D): CB 40.885 40.885 41.369 -0.484 RESID 13 (D): H 8.494 8.494 8.425 0.069 RESID 14 (K): N 119.361 119.361 119.922 -0.561 RESID 14 (K): HA 4.762 4.762 4.657 0.105 RESID 14 (K): CA 52.487 52.487 54.141 -1.654 RESID 14 (K): CB 32.903 32.903 33.579 -0.676 RESID 14 (K): H 7.714 7.714 8.214 -0.500 RESID 15 (P): HA 4.603 4.603 4.604 -0.001 RESID 15 (P): CA 62.261 62.261 63.136 -0.875 RESID 15 (P): CB 32.697 32.697 30.102 2.595 RESID 16 (I): HA 4.362 4.362 4.357 0.005 RESID 16 (I): CA 58.576 58.576 61.712 -3.136 RESID 16 (I): CB 38.242 38.242 39.011 -0.769 RESID 17 (A): N 130.287 130.287 129.449 0.838 RESID 17 (A): HA 4.348 4.348 4.775 -0.427 RESID 17 (A): CA 52.651 52.651 51.534 1.117 RESID 17 (A): CB 19.344 19.344 20.427 -1.083 RESID 17 (A): H 8.396 8.396 8.433 -0.037 RESID 18 (G): CA 45.218 45.218 44.932 0.285 RESID 20 (P): HA 4.401 4.401 4.435 -0.034 RESID 20 (P): CA 63.392 63.392 62.702 0.690 RESID 20 (P): CB 31.678 31.678 32.371 -0.693 RESID 23 (L): HA 5.038 5.038 4.740 0.298 RESID 23 (L): CA 52.966 52.966 54.988 -2.022 RESID 23 (L): CB 46.113 46.113 45.868 0.245 RESID 24 (E): N 127.720 127.720 119.180 8.540 RESID 24 (E): HA 5.605 5.605 5.363 0.242 RESID 24 (E): CA 53.438 53.438 54.145 -0.707 RESID 24 (E): CB 33.704 33.704 33.832 -0.128 RESID 24 (E): H 8.973 8.973 8.173 0.800 RESID 25 (F): N 121.108 121.108 122.424 -1.316 RESID 25 (F): HA 6.066 6.066 4.926 1.140 RESID 25 (F): CA 55.945 55.945 57.237 -1.292 RESID 25 (F): CB 44.006 44.006 42.184 1.821 RESID 25 (F): H 9.266 9.266 8.625 0.641 RESID 26 (F): N 120.125 120.125 121.715 -1.590 RESID 26 (F): HA 4.781 4.781 5.075 -0.294 RESID 26 (F): CA 54.838 54.838 55.710 -0.872 RESID 26 (F): CB 43.604 43.604 42.258 1.346 RESID 26 (F): H 8.957 8.957 8.321 0.636 RESID 27 (S): N 109.643 109.643 112.089 -2.446 RESID 27 (S): HA 3.584 3.584 2.789 0.795 RESID 27 (S): CA 54.556 54.556 55.074 -0.518 RESID 27 (S): CB 64.711 64.711 65.052 -0.341 RESID 27 (S): H 6.543 6.543 7.796 -1.253 RESID 28 (F): N 132.096 132.096 120.010 12.086 RESID 28 (F): HA 4.367 4.367 4.235 0.132 RESID 28 (F): CA 62.530 62.530 59.143 3.387 RESID 28 (F): CB 38.643 38.643 39.228 -0.585 RESID 28 (F): H 11.199 11.199 8.195 3.004 RESID 29 (Y): N 115.582 115.582 116.465 -0.883 RESID 29 (Y): HA 4.369 4.369 4.538 -0.169 RESID 29 (Y): CA 59.845 59.845 58.948 0.897 RESID 29 (Y): CB 39.781 39.781 37.879 1.902 RESID 29 (Y): H 8.619 8.619 8.136 0.483 RESID 30 (C): N 121.025 121.025 116.828 4.197 RESID 30 (C): HA 5.006 5.006 4.670 0.336 RESID 30 (C): CA 52.459 52.459 55.309 -2.849 RESID 30 (C): CB 46.378 46.378 26.556 19.822 RESID 30 (C): H 7.284 7.284 7.891 -0.607 RESID 31 (P): HA 5.077 5.077 4.517 0.560 RESID 31 (P): CA 65.973 65.973 63.472 2.501 RESID 31 (P): CB 32.208 32.208 32.501 -0.292 RESID 32 (H): HA 4.604 4.604 4.205 0.399 RESID 32 (H): CA 58.447 58.447 58.804 -0.358 RESID 32 (H): CB 30.054 30.054 27.378 2.676 RESID 33 (C): N 117.365 117.365 120.371 -3.006 RESID 33 (C): HA 4.539 4.539 4.118 0.421 RESID 33 (C): CA 63.192 63.192 63.381 -0.189 RESID 33 (C): CB 33.843 33.843 26.210 7.633 RESID 33 (C): H 8.921 8.921 8.229 0.692 RESID 34 (Y): N 123.491 123.491 120.479 3.012 RESID 34 (Y): HA 2.762 2.762 2.038 0.724 RESID 34 (Y): CA 60.433 60.433 60.235 0.198 RESID 34 (Y): CB 37.485 37.485 37.349 0.136 RESID 34 (Y): H 7.650 7.650 8.182 -0.532 RESID 35 (Q): N 118.639 118.639 116.875 1.764 RESID 35 (Q): HA 3.712 3.712 3.988 -0.276 RESID 35 (Q): CA 58.410 58.410 58.742 -0.332 RESID 35 (Q): CB 27.933 27.933 28.069 -0.136 RESID 35 (Q): H 7.641 7.641 7.954 -0.313 RESID 36 (F): N 121.254 121.254 118.035 3.219 RESID 36 (F): HA 4.030 4.030 4.161 -0.131 RESID 36 (F): CA 60.801 60.801 61.600 -0.799 RESID 36 (F): CB 38.919 38.919 38.627 0.292 RESID 36 (F): H 8.721 8.721 9.080 -0.359 RESID 37 (E): N 116.279 116.279 116.522 -0.243 RESID 37 (E): HA 4.327 4.327 4.359 -0.032 RESID 37 (E): CA 57.784 57.784 56.735 1.049 RESID 37 (E): CB 30.856 30.856 30.872 -0.016 RESID 37 (E): H 7.705 7.705 7.771 -0.066 RESID 38 (E): N 112.285 112.285 115.548 -3.263 RESID 38 (E): HA 4.006 4.006 4.030 -0.024 RESID 38 (E): CA 55.578 55.578 57.532 -1.954 RESID 38 (E): CB 29.783 29.783 30.704 -0.921 RESID 38 (E): H 7.870 7.870 8.214 -0.344 RESID 39 (V): N 117.365 117.365 118.416 -1.051 RESID 39 (V): HA 4.008 4.008 4.078 -0.070 RESID 39 (V): CA 63.965 63.965 63.632 0.333 RESID 39 (V): CB 32.360 32.360 33.382 -1.022 RESID 39 (V): H 6.850 6.850 7.520 -0.670 RESID 40 (L): N 116.098 116.098 117.135 -1.037 RESID 40 (L): HA 4.093 4.093 4.097 -0.004 RESID 40 (L): CA 55.099 55.099 55.599 -0.499 RESID 40 (L): CB 43.113 43.113 42.047 1.066 RESID 40 (L): H 8.171 8.171 8.039 0.132 RESID 41 (H): N 111.930 111.930 115.030 -3.100 RESID 41 (H): HA 4.506 4.506 4.255 0.251 RESID 41 (H): CA 55.467 55.467 57.000 -1.533 RESID 41 (H): CB 25.603 25.603 26.969 -1.366 RESID 41 (H): H 6.459 6.459 7.316 -0.857 RESID 42 (V): N 120.465 120.465 119.983 0.482 RESID 42 (V): HA 3.028 3.028 3.535 -0.507 RESID 42 (V): CA 67.972 67.972 66.704 1.268 RESID 42 (V): CB 30.886 30.886 30.904 -0.018 RESID 42 (V): H 8.621 8.621 8.269 0.352 RESID 43 (S): N 113.968 113.968 115.837 -1.869 RESID 43 (S): HA 4.002 4.002 4.016 -0.014 RESID 43 (S): CA 61.242 61.242 62.246 -1.004 RESID 43 (S): CB 62.565 62.565 63.096 -0.531 RESID 43 (S): H 8.040 8.040 8.377 -0.337 RESID 44 (D): N 121.731 121.731 116.225 5.506 RESID 44 (D): HA 4.414 4.414 4.633 -0.219 RESID 44 (D): CA 57.232 57.232 54.524 2.708 RESID 44 (D): CB 41.032 41.032 40.575 0.457 RESID 44 (D): H 8.215 8.215 8.801 -0.586 RESID 45 (N): N 118.906 118.906 117.863 1.043 RESID 45 (N): HA 4.272 4.272 4.705 -0.433 RESID 45 (N): CA 57.322 57.322 55.611 1.710 RESID 45 (N): CB 39.627 39.627 40.032 -0.406 RESID 45 (N): H 7.860 7.860 7.775 0.085 RESID 46 (V): N 119.934 119.934 120.749 -0.815 RESID 46 (V): HA 3.465 3.465 3.681 -0.216 RESID 46 (V): CA 66.801 66.801 66.872 -0.071 RESID 46 (V): CB 31.349 31.349 31.680 -0.331 RESID 46 (V): H 8.583 8.583 8.562 0.021 RESID 47 (R): N 119.655 119.655 120.249 -0.594 RESID 47 (R): HA 3.821 3.821 3.906 -0.085 RESID 47 (R): CA 59.802 59.802 59.804 -0.003 RESID 47 (R): CB 30.338 30.338 29.823 0.515 RESID 47 (R): H 8.522 8.522 8.069 0.453 RESID 48 (Q): N 115.072 115.072 116.091 -1.019 RESID 48 (Q): HA 4.118 4.118 4.178 -0.060 RESID 48 (Q): CA 57.729 57.729 57.731 -0.002 RESID 48 (Q): CB 29.010 29.010 28.607 0.403 RESID 48 (Q): H 7.605 7.605 7.895 -0.290 RESID 49 (K): N 116.858 116.858 115.412 1.446 RESID 49 (K): HA 4.422 4.422 4.546 -0.124 RESID 49 (K): CA 54.805 54.805 55.413 -0.608 RESID 49 (K): CB 33.648 33.648 34.137 -0.489 RESID 49 (K): H 7.460 7.460 8.007 -0.547 RESID 50 (L): N 119.786 119.786 122.718 -2.932 RESID 50 (L): HA 4.399 4.399 4.541 -0.142 RESID 50 (L): CA 52.928 52.928 52.925 0.003 RESID 50 (L): CB 40.954 40.954 42.109 -1.155 RESID 50 (L): H 7.215 7.215 7.285 -0.070 RESID 51 (P): HA 4.476 4.476 4.659 -0.183 RESID 51 (P): CA 62.272 62.272 62.103 0.168 RESID 51 (P): CB 31.454 31.454 32.417 -0.963 RESID 52 (E): N 126.400 126.400 117.109 9.291 RESID 52 (E): HA 4.100 4.100 4.260 -0.160 RESID 52 (E): CA 58.115 58.115 57.370 0.745 RESID 52 (E): CB 29.336 29.336 28.862 0.474 RESID 52 (E): H 8.935 8.935 8.534 0.401 RESID 53 (G): N 113.671 113.671 108.426 5.245 RESID 53 (G): CA 44.846 44.846 44.953 -0.106 RESID 53 (G): H 8.948 8.948 7.972 0.976 RESID 54 (T): N 118.129 118.129 117.587 0.542 RESID 54 (T): HA 4.161 4.161 4.185 -0.024 RESID 54 (T): CA 63.707 63.707 63.669 0.038 RESID 54 (T): CB 68.784 68.784 69.277 -0.493 RESID 54 (T): H 7.696 7.696 7.433 0.263 RESID 55 (K): N 129.892 129.892 129.613 0.279 RESID 55 (K): HA 4.375 4.375 4.589 -0.214 RESID 55 (K): CA 55.835 55.835 54.559 1.276 RESID 55 (K): CB 33.448 33.448 31.740 1.708 RESID 55 (K): H 8.757 8.757 8.469 0.288 RESID 56 (M): N 125.391 125.391 120.306 5.085 RESID 56 (M): HA 5.258 5.258 4.213 1.045 RESID 56 (M): CA 54.436 54.436 58.871 -4.435 RESID 56 (M): CB 34.394 34.394 32.593 1.801 RESID 56 (M): H 8.512 8.512 8.189 0.323 RESID 57 (T): N 124.711 124.711 113.191 11.520 RESID 57 (T): HA 4.390 4.390 3.884 0.506 RESID 57 (T): CA 61.942 61.942 63.742 -1.800 RESID 57 (T): CB 70.952 70.952 68.707 2.245 RESID 57 (T): H 8.830 8.830 7.953 0.877 RESID 58 (K): N 126.113 126.113 121.689 4.424 RESID 58 (K): HA 5.282 5.282 4.718 0.564 RESID 58 (K): CA 54.501 54.501 56.511 -2.010 RESID 58 (K): CB 35.417 35.417 34.450 0.967 RESID 58 (K): H 8.739 8.739 8.534 0.205 RESID 59 (Y): N 127.472 127.472 124.585 2.887 RESID 59 (Y): HA 5.626 5.626 5.197 0.429 RESID 59 (Y): CA 51.825 51.825 56.083 -4.258 RESID 59 (Y): CB 40.685 40.685 41.569 -0.884 RESID 59 (Y): H 9.524 9.524 8.291 1.233 RESID 60 (H): N 123.656 123.656 119.748 3.908 RESID 60 (H): HA 4.384 4.384 4.804 -0.420 RESID 60 (H): CA 55.467 55.467 54.288 1.179 RESID 60 (H): CB 30.819 30.819 31.461 -0.642 RESID 60 (H): H 9.284 9.284 8.638 0.646 RESID 61 (V): N 112.397 112.397 122.412 -10.015 RESID 61 (V): HA 4.737 4.737 4.414 0.323 RESID 61 (V): CA 58.079 58.079 60.233 -2.154 RESID 61 (V): CB 33.885 33.885 33.523 0.362 RESID 61 (V): H 6.262 6.262 7.227 -0.965 RESID 62 (E): HA 4.041 4.041 4.433 -0.392 RESID 62 (E): CA 56.328 56.328 56.392 -0.064 RESID 62 (E): CB 29.752 29.752 29.807 -0.055 RESID 63 (F): N 111.215 111.215 119.745 -8.530 RESID 63 (F): HA 4.571 4.571 4.508 0.063 RESID 63 (F): CA 57.709 57.709 58.285 -0.576 RESID 63 (F): CB 37.605 37.605 38.793 -1.188 RESID 63 (F): H 6.419 6.419 7.974 -1.555 RESID 64 (L): N 119.701 119.701 120.454 -0.753 RESID 64 (L): HA 4.695 4.695 4.302 0.393 RESID 64 (L): CA 53.812 53.812 54.029 -0.217 RESID 64 (L): CB 44.338 44.338 44.273 0.065 RESID 64 (L): H 6.396 6.396 7.153 -0.757 RESID 65 (G): N 108.957 108.957 109.919 -0.962 RESID 65 (G): CA 43.178 43.178 43.610 -0.432 RESID 65 (G): H 8.084 8.084 8.044 0.040 RESID 66 (P): HA 4.411 4.411 4.216 0.195 RESID 66 (P): CA 64.995 64.995 64.973 0.022 RESID 66 (P): CB 31.791 31.791 32.029 -0.238 RESID 67 (L): N 114.479 114.479 117.613 -3.134 RESID 67 (L): HA 5.467 5.467 4.693 0.774 RESID 67 (L): CA 52.893 52.893 54.081 -1.188 RESID 67 (L): CB 40.438 40.438 41.226 -0.788 RESID 67 (L): H 7.484 7.484 8.138 -0.654 RESID 68 (G): N 108.957 108.957 109.447 -0.490 RESID 68 (G): CA 49.507 49.507 47.502 2.005 RESID 68 (G): H 7.659 7.659 7.966 -0.307 RESID 69 (K): N 124.459 124.459 120.620 3.839 RESID 69 (K): HA 4.046 4.046 4.093 -0.047 RESID 69 (K): CA 61.036 61.036 59.595 1.441 RESID 69 (K): CB 31.592 31.592 32.089 -0.497 RESID 69 (K): H 9.149 9.149 8.390 0.759 RESID 70 (D): N 122.631 122.631 120.504 2.127 RESID 70 (D): HA 4.715 4.715 4.676 0.039 RESID 70 (D): CA 57.895 57.895 57.340 0.555 RESID 70 (D): CB 42.157 42.157 41.251 0.906 RESID 70 (D): H 8.519 8.519 7.730 0.789 RESID 71 (L): N 119.276 119.276 121.336 -2.060 RESID 71 (L): HA 4.237 4.237 4.098 0.139 RESID 71 (L): CA 57.277 57.277 58.535 -1.258 RESID 71 (L): CB 43.077 43.077 41.967 1.110 RESID 71 (L): H 9.421 9.421 8.797 0.624 RESID 72 (T): N 119.204 119.204 115.709 3.495 RESID 72 (T): HA 4.033 4.033 3.923 0.110 RESID 72 (T): CA 67.403 67.403 67.186 0.217 RESID 72 (T): CB 68.170 68.170 68.785 -0.616 RESID 72 (T): H 7.762 7.762 8.321 -0.559 RESID 73 (Q): N 125.845 125.845 121.055 4.790 RESID 73 (Q): HA 3.663 3.663 3.720 -0.057 RESID 73 (Q): CA 59.403 59.403 58.488 0.915 RESID 73 (Q): CB 25.559 25.559 28.190 -2.631 RESID 73 (Q): H 7.822 7.822 7.702 0.120 RESID 74 (A): N 123.013 123.013 122.203 0.810 RESID 74 (A): HA 4.133 4.133 4.129 0.004 RESID 74 (A): CA 54.904 54.904 54.885 0.019 RESID 74 (A): CB 19.150 19.150 18.267 0.883 RESID 74 (A): H 8.966 8.966 8.371 0.595 RESID 75 (W): N 120.717 120.717 120.591 0.126 RESID 75 (W): HA 4.899 4.899 4.310 0.589 RESID 75 (W): CA 59.072 59.072 60.344 -1.272 RESID 75 (W): CB 29.591 29.591 29.833 -0.242 RESID 75 (W): H 8.932 8.932 8.027 0.905 RESID 76 (A): N 119.394 119.394 120.673 -1.279 RESID 76 (A): HA 3.975 3.975 3.851 0.124 RESID 76 (A): CA 54.878 54.878 55.153 -0.275 RESID 76 (A): CB 20.165 20.165 18.011 2.154 RESID 76 (A): H 7.650 7.650 7.814 -0.164 RESID 77 (V): N 119.658 119.658 119.201 0.457 RESID 77 (V): HA 3.224 3.224 3.492 -0.268 RESID 77 (V): CA 66.908 66.908 66.488 0.420 RESID 77 (V): CB 30.117 30.117 31.405 -1.288 RESID 77 (V): H 8.074 8.074 7.455 0.619 RESID 78 (A): N 121.951 121.951 122.773 -0.822 RESID 78 (A): HA 4.024 4.024 4.131 -0.107 RESID 78 (A): CA 54.841 54.841 55.083 -0.242 RESID 78 (A): CB 17.499 17.499 17.986 -0.487 RESID 78 (A): H 8.421 8.421 7.410 1.011 RESID 79 (I): N 118.384 118.384 118.426 -0.042 RESID 79 (I): HA 3.616 3.616 3.846 -0.230 RESID 79 (I): CA 63.984 63.984 64.439 -0.455 RESID 79 (I): CB 38.196 38.196 37.825 0.371 RESID 79 (I): H 8.122 8.122 8.140 -0.018 RESID 80 (A): N 124.708 124.708 121.564 3.144 RESID 80 (A): HA 3.978 3.978 4.093 -0.115 RESID 80 (A): CA 54.915 54.915 54.649 0.266 RESID 80 (A): CB 18.105 18.105 18.901 -0.796 RESID 80 (A): H 8.694 8.694 7.752 0.942 RESID 81 (L): N 114.303 114.303 118.006 -3.703 RESID 81 (L): HA 4.380 4.380 4.295 0.085 RESID 81 (L): CA 54.582 54.582 55.008 -0.426 RESID 81 (L): CB 43.212 43.212 42.685 0.527 RESID 81 (L): H 8.469 8.469 7.670 0.799 RESID 82 (G): N 112.196 112.196 108.541 3.655 RESID 82 (G): CA 46.958 46.958 45.783 1.175 RESID 82 (G): H 7.955 7.955 7.770 0.185 RESID 83 (V): N 109.426 109.426 113.097 -3.671 RESID 83 (V): HA 4.921 4.921 4.395 0.526 RESID 83 (V): CA 59.182 59.182 60.642 -1.460 RESID 83 (V): CB 31.441 31.441 33.025 -1.584 RESID 83 (V): H 8.267 8.267 8.022 0.245 RESID 84 (E): N 127.081 127.081 123.998 3.083 RESID 84 (E): HA 3.584 3.584 3.798 -0.214 RESID 84 (E): CA 61.356 61.356 60.342 1.014 RESID 84 (E): CB 28.970 28.970 28.404 0.566 RESID 84 (E): H 10.566 10.566 8.708 1.858 RESID 85 (D): N 117.467 117.467 116.182 1.285 RESID 85 (D): HA 4.587 4.587 4.676 -0.089 RESID 85 (D): CA 56.279 56.279 55.654 0.625 RESID 85 (D): CB 39.732 39.732 40.405 -0.673 RESID 85 (D): H 8.946 8.946 8.782 0.164 RESID 86 (K): N 119.121 119.121 118.476 0.645 RESID 86 (K): HA 4.419 4.419 4.286 0.133 RESID 86 (K): CA 57.179 57.179 57.354 -0.175 RESID 86 (K): CB 33.426 33.426 33.270 0.156 RESID 86 (K): H 7.745 7.745 7.710 0.035 RESID 87 (I): N 108.193 108.193 113.161 -4.968 RESID 87 (I): HA 4.238 4.238 4.430 -0.192 RESID 87 (I): CA 59.320 59.320 59.873 -0.554 RESID 87 (I): CB 40.000 40.000 37.867 2.133 RESID 87 (I): H 7.343 7.343 7.842 -0.499 RESID 88 (T): N 119.455 119.455 116.966 2.489 RESID 88 (T): HA 4.053 4.053 4.552 -0.499 RESID 88 (T): CA 69.780 69.780 65.512 4.268 RESID 88 (T): CB 68.491 68.491 69.981 -1.490 RESID 88 (T): H 7.746 7.746 8.221 -0.475 RESID 89 (A): N 123.122 123.122 124.640 -1.518 RESID 89 (A): HA 4.600 4.600 4.268 0.332 RESID 89 (A): CA 57.291 57.291 56.653 0.638 RESID 89 (A): CB 15.197 15.197 16.541 -1.343 RESID 89 (A): H 9.125 9.125 8.903 0.222 RESID 90 (P): HA 4.416 4.416 4.417 -0.001 RESID 90 (P): CA 65.221 65.221 64.623 0.598 RESID 90 (P): CB 31.411 31.411 31.389 0.022 RESID 91 (M): N 119.468 119.468 117.980 1.488 RESID 91 (M): HA 4.370 4.370 3.819 0.551 RESID 91 (M): CA 56.901 56.901 57.148 -0.247 RESID 91 (M): CB 30.059 30.059 31.056 -0.997 RESID 91 (M): H 8.176 8.176 7.768 0.408 RESID 92 (F): N 120.720 120.720 117.825 2.895 RESID 92 (F): HA 4.518 4.518 3.950 0.568 RESID 92 (F): CA 63.883 63.883 61.583 2.300 RESID 92 (F): CB 39.324 39.324 37.666 1.658 RESID 92 (F): H 8.650 8.650 7.809 0.841 RESID 93 (E): N 117.705 117.705 118.746 -1.041 RESID 93 (E): HA 4.066 4.066 3.987 0.079 RESID 93 (E): CA 59.403 59.403 59.542 -0.140 RESID 93 (E): CB 29.642 29.642 29.635 0.007 RESID 93 (E): H 8.240 8.240 8.142 0.098 RESID 94 (A): N 123.067 123.067 120.044 3.023 RESID 94 (A): HA 4.451 4.451 4.464 -0.013 RESID 94 (A): CA 53.995 53.995 54.170 -0.175 RESID 94 (A): CB 19.003 19.003 19.254 -0.251 RESID 94 (A): H 8.431 8.431 7.590 0.841 RESID 95 (V): N 115.582 115.582 115.113 0.469 RESID 95 (V): HA 3.722 3.722 3.780 -0.058 RESID 95 (V): CA 65.804 65.804 64.166 1.638 RESID 95 (V): CB 31.739 31.739 32.330 -0.591 RESID 95 (V): H 8.467 8.467 7.334 1.133 RESID 96 (Q): N 113.295 113.295 117.103 -3.808 RESID 96 (Q): HA 4.551 4.551 4.449 0.102 RESID 96 (Q): CA 58.226 58.226 57.043 1.183 RESID 96 (Q): CB 30.679 30.679 30.748 -0.069 RESID 96 (Q): H 8.184 8.184 8.079 0.105 RESID 97 (K): N 118.621 118.621 120.531 -1.910 RESID 97 (K): HA 4.687 4.687 4.279 0.408 RESID 97 (K): CA 57.159 57.159 58.895 -1.736 RESID 97 (K): CB 32.542 32.542 33.160 -0.618 RESID 97 (K): H 8.231 8.231 7.871 0.360 RESID 98 (T): N 110.486 110.486 107.472 3.014 RESID 98 (T): HA 4.285 4.285 4.361 -0.076 RESID 98 (T): CA 62.420 62.420 62.084 0.336 RESID 98 (T): CB 68.343 68.343 70.610 -2.267 RESID 98 (T): H 8.612 8.612 8.115 0.497 RESID 99 (Q): N 115.751 115.751 117.130 -1.379 RESID 99 (Q): HA 4.185 4.185 4.137 0.048 RESID 99 (Q): CA 56.986 56.986 56.930 0.056 RESID 99 (Q): CB 25.623 25.623 26.334 -0.711 RESID 99 (Q): H 6.979 6.979 7.950 -0.971 RESID 100 (T): N 108.660 108.660 112.669 -4.009 RESID 100 (T): HA 4.350 4.350 4.209 0.141 RESID 100 (T): CA 61.035 61.035 63.710 -2.675 RESID 100 (T): CB 68.306 68.306 69.351 -1.045 RESID 100 (T): H 8.362 8.362 7.711 0.651 RESID 101 (V): N 121.417 121.417 123.071 -1.654 RESID 101 (V): HA 4.193 4.193 3.713 0.480 RESID 101 (V): CA 61.967 61.967 64.331 -2.364 RESID 101 (V): CB 31.349 31.349 31.526 -0.177 RESID 101 (V): H 7.376 7.376 7.704 -0.328 RESID 102 (Q): N 127.472 127.472 124.656 2.816 RESID 102 (Q): HA 4.564 4.564 4.584 -0.020 RESID 102 (Q): CA 55.116 55.116 55.679 -0.563 RESID 102 (Q): CB 30.768 30.768 32.127 -1.359 RESID 102 (Q): H 9.583 9.583 8.466 1.117 RESID 103 (S): N 116.698 116.698 115.101 1.597 RESID 103 (S): HA 4.883 4.883 4.809 0.074 RESID 103 (S): CA 56.423 56.423 57.165 -0.742 RESID 103 (S): CB 66.834 66.834 65.828 1.006 RESID 103 (S): H 8.539 8.539 8.268 0.271 RESID 104 (V): N 120.375 120.375 122.905 -2.530 RESID 104 (V): HA 3.740 3.740 3.591 0.149 RESID 104 (V): CA 65.756 65.756 66.335 -0.579 RESID 104 (V): CB 30.929 30.929 31.413 -0.484 RESID 104 (V): H 8.929 8.929 8.618 0.311 RESID 105 (A): N 125.255 125.255 120.981 4.274 RESID 105 (A): HA 4.000 4.000 3.952 0.048 RESID 105 (A): CA 54.906 54.906 54.803 0.103 RESID 105 (A): CB 18.053 18.053 17.667 0.386 RESID 105 (A): H 8.099 8.099 8.322 -0.223 RESID 106 (D): N 118.317 118.317 117.361 0.956 RESID 106 (D): HA 4.375 4.375 4.599 -0.224 RESID 106 (D): CA 56.664 56.664 56.463 0.201 RESID 106 (D): CB 42.767 42.767 41.288 1.479 RESID 106 (D): H 7.603 7.603 8.163 -0.560 RESID 107 (I): N 120.210 120.210 120.072 0.138 RESID 107 (I): HA 3.331 3.331 3.867 -0.536 RESID 107 (I): CA 65.609 65.609 64.388 1.221 RESID 107 (I): CB 37.890 37.890 38.009 -0.119 RESID 107 (I): H 7.342 7.342 7.164 0.178 RESID 108 (R): N 119.234 119.234 119.096 0.138 RESID 108 (R): HA 2.797 2.797 3.160 -0.363 RESID 108 (R): CA 58.656 58.656 58.888 -0.232 RESID 108 (R): CB 29.842 29.842 28.865 0.977 RESID 108 (R): H 6.677 6.677 8.178 -1.502 RESID 109 (K): N 117.662 117.662 120.079 -2.417 RESID 109 (K): HA 3.846 3.846 3.953 -0.107 RESID 109 (K): CA 59.219 59.219 59.630 -0.411 RESID 109 (K): CB 31.974 31.974 32.042 -0.068 RESID 109 (K): H 7.164 7.164 7.674 -0.510 RESID 110 (V): N 118.257 118.257 118.674 -0.417 RESID 110 (V): HA 3.641 3.641 3.651 -0.010 RESID 110 (V): CA 66.062 66.062 65.863 0.199 RESID 110 (V): CB 31.224 31.224 30.875 0.349 RESID 110 (V): H 7.269 7.269 7.551 -0.282 RESID 111 (F): N 118.699 118.699 119.009 -0.310 RESID 111 (F): HA 3.910 3.910 4.140 -0.230 RESID 111 (F): CA 61.480 61.480 62.714 -1.234 RESID 111 (F): CB 38.423 38.423 38.202 0.221 RESID 111 (F): H 7.411 7.411 7.554 -0.143 RESID 112 (V): N 121.527 121.527 120.395 1.132 RESID 112 (V): HA 4.611 4.611 3.937 0.674 RESID 112 (V): CA 64.719 64.719 65.870 -1.151 RESID 112 (V): CB 31.371 31.371 31.370 0.001 RESID 112 (V): H 8.424 8.424 7.762 0.662 RESID 113 (D): N 124.032 124.032 119.995 4.037 RESID 113 (D): HA 4.447 4.447 4.402 0.045 RESID 113 (D): CA 56.678 56.678 56.908 -0.230 RESID 113 (D): CB 39.280 39.280 40.624 -1.344 RESID 113 (D): H 9.048 9.048 8.211 0.837 RESID 114 (A): N 121.399 121.399 119.650 1.749 RESID 114 (A): HA 4.467 4.467 4.286 0.181 RESID 114 (A): CA 51.878 51.878 53.292 -1.414 RESID 114 (A): CB 18.613 18.613 19.253 -0.640 RESID 114 (A): H 7.505 7.505 7.876 -0.371 RESID 115 (G): N 105.755 105.755 103.933 1.822 RESID 115 (G): CA 45.103 45.103 44.414 0.689 RESID 115 (G): H 7.895 7.895 7.234 0.661 RESID 116 (V): N 124.542 124.542 121.057 3.485 RESID 116 (V): HA 4.020 4.020 4.023 -0.003 RESID 116 (V): CA 61.601 61.601 62.999 -1.398 RESID 116 (V): CB 31.739 31.739 32.674 -0.935 RESID 116 (V): H 8.095 8.095 7.829 0.266 RESID 117 (K): N 128.363 128.363 127.013 1.350 RESID 117 (K): HA 4.183 4.183 4.296 -0.113 RESID 117 (K): CA 57.085 57.085 57.002 0.083 RESID 117 (K): CB 31.812 31.812 33.368 -1.556 RESID 117 (K): H 9.102 9.102 8.540 0.562 RESID 118 (G): N 116.049 116.049 111.082 4.967 RESID 118 (G): CA 47.668 47.668 46.310 1.358 RESID 118 (G): H 9.300 9.300 8.775 0.525 RESID 119 (E): N 118.512 118.512 119.051 -0.539 RESID 119 (E): HA 4.226 4.226 4.335 -0.109 RESID 119 (E): CA 59.523 59.523 57.264 2.259 RESID 119 (E): CB 28.813 28.813 29.907 -1.095 RESID 119 (E): H 9.501 9.501 8.194 1.307 RESID 120 (D): N 121.262 121.262 120.312 0.950 RESID 120 (D): HA 4.579 4.579 4.546 0.033 RESID 120 (D): CA 56.559 56.559 56.092 0.467 RESID 120 (D): CB 39.632 39.632 41.213 -1.581 RESID 120 (D): H 7.088 7.088 7.618 -0.530 RESID 121 (Y): N 123.619 123.619 121.042 2.577 RESID 121 (Y): HA 3.722 3.722 4.047 -0.325 RESID 121 (Y): CA 62.151 62.151 62.614 -0.463 RESID 121 (Y): CB 38.002 38.002 38.455 -0.453 RESID 121 (Y): H 7.986 7.986 7.752 0.234 RESID 122 (D): N 119.702 119.702 117.544 2.158 RESID 122 (D): HA 4.254 4.254 4.499 -0.245 RESID 122 (D): CA 57.122 57.122 56.510 0.613 RESID 122 (D): CB 39.611 39.611 40.118 -0.507 RESID 122 (D): H 8.812 8.812 8.776 0.036 RESID 123 (A): N 121.138 121.138 122.119 -0.981 RESID 123 (A): HA 4.226 4.226 4.226 -0.000 RESID 123 (A): CA 54.230 54.230 54.607 -0.377 RESID 123 (A): CB 18.126 18.126 19.097 -0.971 RESID 123 (A): H 7.696 7.696 7.622 0.074 RESID 124 (A): N 120.299 120.299 122.352 -2.053 RESID 124 (A): HA 4.106 4.106 4.071 0.035 RESID 124 (A): CA 54.326 54.326 54.749 -0.423 RESID 124 (A): CB 18.565 18.565 18.147 0.418 RESID 124 (A): H 7.935 7.935 8.274 -0.339 RESID 125 (W): N 121.357 121.357 119.904 1.453 RESID 125 (W): HA 3.476 3.476 4.180 -0.704 RESID 125 (W): CA 61.463 61.463 60.523 0.940 RESID 125 (W): CB 28.377 28.377 29.369 -0.991 RESID 125 (W): H 8.948 8.948 8.509 0.439 RESID 126 (N): N 110.817 110.817 113.078 -2.261 RESID 126 (N): HA 4.843 4.843 4.705 0.138 RESID 126 (N): CA 52.522 52.522 52.664 -0.142 RESID 126 (N): CB 40.070 40.070 39.470 0.600 RESID 126 (N): H 7.024 7.024 7.839 -0.815 RESID 127 (S): N 116.650 116.650 116.228 0.422 RESID 127 (S): HA 4.472 4.472 4.510 -0.038 RESID 127 (S): CA 58.535 58.535 57.386 1.149 RESID 127 (S): CB 65.513 65.513 64.854 0.659 RESID 127 (S): H 7.831 7.831 7.841 -0.010 RESID 128 (F): HA 4.278 4.278 4.241 0.037 RESID 128 (F): CA 61.055 61.055 61.246 -0.191 RESID 128 (F): CB 38.368 38.368 39.227 -0.860 RESID 129 (V): N 120.058 120.058 118.745 1.313 RESID 129 (V): HA 3.714 3.714 3.609 0.105 RESID 129 (V): CA 65.672 65.672 66.564 -0.892 RESID 129 (V): CB 31.778 31.778 31.468 0.310 RESID 129 (V): H 8.340 8.340 7.581 0.759 RESID 130 (V): N 122.552 122.552 119.264 3.288 RESID 130 (V): HA 3.511 3.511 3.527 -0.016 RESID 130 (V): CA 66.834 66.834 66.606 0.228 RESID 130 (V): CB 31.224 31.224 31.038 0.186 RESID 130 (V): H 7.163 7.163 7.747 -0.584 RESID 131 (K): N 122.079 122.079 119.675 2.404 RESID 131 (K): HA 3.756 3.756 3.694 0.062 RESID 131 (K): CA 59.734 59.734 59.095 0.639 RESID 131 (K): CB 31.518 31.518 30.984 0.534 RESID 131 (K): H 7.852 7.852 7.740 0.112 RESID 132 (S): N 115.836 115.836 114.967 0.869 RESID 132 (S): HA 4.155 4.155 4.150 0.005 RESID 132 (S): CA 61.022 61.022 61.532 -0.510 RESID 132 (S): CB 62.309 62.309 62.885 -0.576 RESID 132 (S): H 8.258 8.258 8.172 0.086 RESID 133 (L): N 124.754 124.754 122.754 2.000 RESID 133 (L): HA 4.197 4.197 4.002 0.196 RESID 133 (L): CA 57.564 57.564 57.868 -0.304 RESID 133 (L): CB 44.161 44.161 41.982 2.179 RESID 133 (L): H 8.140 8.140 7.890 0.250 RESID 134 (V): N 123.461 123.461 119.985 3.476 RESID 134 (V): HA 3.281 3.281 3.460 -0.179 RESID 134 (V): CA 68.857 68.857 67.001 1.856 RESID 134 (V): CB 30.856 30.856 31.067 -0.211 RESID 134 (V): H 8.718 8.718 8.371 0.347 RESID 135 (A): N 121.739 121.739 121.103 0.636 RESID 135 (A): HA 4.164 4.164 3.879 0.285 RESID 135 (A): CA 54.929 54.929 55.157 -0.228 RESID 135 (A): CB 17.426 17.426 18.156 -0.730 RESID 135 (A): H 7.513 7.513 8.098 -0.585 RESID 136 (Q): N 119.033 119.033 118.164 0.869 RESID 136 (Q): HA 4.076 4.076 3.943 0.133 RESID 136 (Q): CA 59.109 59.109 59.376 -0.267 RESID 136 (Q): CB 29.085 29.085 28.737 0.348 RESID 136 (Q): H 8.473 8.473 8.360 0.113 RESID 137 (Q): N 119.734 119.734 119.409 0.325 RESID 137 (Q): HA 3.512 3.512 4.219 -0.707 RESID 137 (Q): CA 59.882 59.882 59.196 0.686 RESID 137 (Q): CB 30.843 30.843 28.732 2.111 RESID 137 (Q): H 7.995 7.995 8.293 -0.298 RESID 138 (E): N 121.309 121.309 118.066 3.243 RESID 138 (E): HA 3.935 3.935 4.098 -0.163 RESID 138 (E): CA 58.977 58.977 58.896 0.081 RESID 138 (E): CB 28.965 28.965 29.487 -0.522 RESID 138 (E): H 8.291 8.291 8.497 -0.206 RESID 139 (K): N 122.121 122.121 119.666 2.455 RESID 139 (K): HA 4.117 4.117 4.242 -0.125 RESID 139 (K): CA 58.924 58.924 58.627 0.297 RESID 139 (K): CB 32.592 32.592 33.087 -0.496 RESID 139 (K): H 8.603 8.603 7.916 0.687 RESID 140 (A): N 120.286 120.286 120.610 -0.324 RESID 140 (A): HA 4.410 4.410 4.348 0.062 RESID 140 (A): CA 55.063 55.063 54.334 0.729 RESID 140 (A): CB 18.446 18.446 18.564 -0.118 RESID 140 (A): H 8.140 8.140 8.421 -0.281 RESID 141 (A): N 116.994 116.994 117.149 -0.155 RESID 141 (A): HA 3.648 3.648 4.322 -0.674 RESID 141 (A): CA 54.515 54.515 51.917 2.598 RESID 141 (A): CB 18.001 18.001 20.198 -2.197 RESID 141 (A): H 7.251 7.251 7.698 -0.447 RESID 142 (A): N 121.272 121.272 120.299 0.973 RESID 142 (A): HA 4.184 4.184 4.419 -0.235 RESID 142 (A): CA 54.657 54.657 52.131 2.526 RESID 142 (A): CB 18.217 18.217 19.945 -1.728 RESID 142 (A): H 7.940 7.940 7.728 0.212 RESID 143 (D): N 121.599 121.599 120.844 0.755 RESID 143 (D): HA 4.336 4.336 4.373 -0.037 RESID 143 (D): CA 56.975 56.975 57.142 -0.167 RESID 143 (D): CB 40.035 40.035 41.413 -1.378 RESID 143 (D): H 9.272 9.272 8.482 0.790 RESID 144 (L): HA 4.111 4.111 4.445 -0.334 RESID 144 (L): CA 54.547 54.547 56.083 -1.536 RESID 144 (L): CB 41.055 41.055 41.202 -0.147 RESID 145 (Q): N 116.940 116.940 118.293 -1.353 RESID 145 (Q): HA 3.752 3.752 4.139 -0.387 RESID 145 (Q): CA 55.823 55.823 57.051 -1.228 RESID 145 (Q): CB 26.132 26.132 28.854 -2.722 RESID 145 (Q): H 7.750 7.750 8.271 -0.521 RESID 146 (L): N 119.399 119.399 117.429 1.970 RESID 146 (L): HA 3.886 3.886 4.544 -0.658 RESID 146 (L): CA 56.313 56.313 55.241 1.072 RESID 146 (L): CB 43.142 43.142 43.800 -0.658 RESID 146 (L): H 7.516 7.516 7.510 0.006 RESID 147 (Q): N 123.118 123.118 121.244 1.874 RESID 147 (Q): HA 4.147 4.147 4.398 -0.251 RESID 147 (Q): CA 54.867 54.867 55.038 -0.171 RESID 147 (Q): CB 30.525 30.525 30.513 0.012 RESID 147 (Q): H 8.895 8.895 8.348 0.547 RESID 148 (G): N 106.555 106.555 108.720 -2.165 RESID 148 (G): CA 45.104 45.104 44.303 0.801 RESID 148 (G): H 7.275 7.275 7.974 -0.699 RESID 149 (V): N 110.030 110.030 117.856 -7.826 RESID 149 (V): HA 4.471 4.471 4.662 -0.191 RESID 149 (V): CA 57.637 57.637 58.373 -0.737 RESID 149 (V): CB 34.682 34.682 34.147 0.535 RESID 149 (V): H 8.267 8.267 8.448 -0.181 RESID 150 (P): HA 4.810 4.810 5.025 -0.215 RESID 150 (P): CA 62.144 62.144 62.613 -0.469 RESID 150 (P): CB 34.926 34.926 32.452 2.474 RESID 151 (A): N 123.567 123.567 122.676 0.891 RESID 151 (A): HA 4.885 4.885 4.765 0.120 RESID 151 (A): CA 51.625 51.625 51.514 0.111 RESID 151 (A): CB 24.847 24.847 23.084 1.763 RESID 151 (A): H 8.249 8.249 8.792 -0.543 RESID 152 (M): N 121.866 121.866 121.902 -0.036 RESID 152 (M): HA 5.724 5.724 5.317 0.407 RESID 152 (M): CA 55.487 55.487 55.333 0.154 RESID 152 (M): CB 36.830 36.830 36.623 0.207 RESID 152 (M): H 8.610 8.610 8.639 -0.029 RESID 153 (Y): N 124.782 124.782 124.694 0.088 RESID 153 (Y): HA 5.754 5.754 5.069 0.685 RESID 153 (Y): CA 56.208 56.208 58.425 -2.217 RESID 153 (Y): CB 42.990 42.990 40.487 2.503 RESID 153 (Y): H 9.685 9.685 8.718 0.967 RESID 154 (V): N 121.914 121.914 117.745 4.169 RESID 154 (V): CB 34.660 34.660 36.844 -2.184 RESID 154 (V): H 9.441 9.441 8.900 0.541 RESID 155 (N): HA 4.739 4.739 4.314 0.425 RESID 155 (N): CA 54.473 54.473 54.784 -0.311 RESID 155 (N): CB 37.154 37.154 37.608 -0.454 RESID 156 (G): N 106.059 106.059 105.158 0.901 RESID 156 (G): CA 46.186 46.186 46.155 0.031 RESID 156 (G): H 9.354 9.354 8.211 1.143 RESID 157 (K): N 114.357 114.357 111.785 2.572 RESID 157 (K): HA 4.552 4.552 4.426 0.126 RESID 157 (K): CA 56.755 56.755 56.154 0.601 RESID 157 (K): CB 36.788 36.788 34.325 2.463 RESID 157 (K): H 7.877 7.877 8.111 -0.234 RESID 158 (Y): N 117.900 117.900 120.579 -2.679 RESID 158 (Y): HA 5.864 5.864 5.686 0.178 RESID 158 (Y): CA 54.856 54.856 55.113 -0.257 RESID 158 (Y): CB 42.879 42.879 41.031 1.848 RESID 158 (Y): H 7.876 7.876 8.486 -0.610 RESID 159 (Q): N 125.094 125.094 120.311 4.783 RESID 159 (Q): HA 4.753 4.753 5.034 -0.281 RESID 159 (Q): CA 53.406 53.406 54.400 -0.994 RESID 159 (Q): CB 31.849 31.849 33.215 -1.366 RESID 159 (Q): H 9.701 9.701 9.009 0.692 RESID 160 (L): N 131.941 131.941 126.087 5.854 RESID 160 (L): HA 4.011 4.011 4.260 -0.249 RESID 160 (L): CA 53.995 53.995 55.226 -1.231 RESID 160 (L): CB 40.075 40.075 41.574 -1.499 RESID 160 (L): H 8.551 8.551 8.566 -0.015 RESID 161 (N): N 118.639 118.639 122.049 -3.410 RESID 161 (N): HA 5.496 5.496 5.163 0.333 RESID 161 (N): CA 49.769 49.769 50.186 -0.417 RESID 161 (N): CB 38.911 38.911 39.505 -0.594 RESID 161 (N): H 8.285 8.285 8.389 -0.104 RESID 162 (P): HA 4.789 4.789 4.857 -0.068 RESID 162 (P): CA 64.774 64.774 64.820 -0.046 RESID 162 (P): CB 32.178 32.178 32.757 -0.579 RESID 163 (Q): N 116.006 116.006 116.630 -0.624 RESID 163 (Q): HA 4.226 4.226 4.399 -0.173 RESID 163 (Q): CA 57.966 57.966 56.828 1.138 RESID 163 (Q): CB 27.976 27.976 28.847 -0.871 RESID 163 (Q): H 8.086 8.086 7.962 0.124 RESID 164 (G): N 107.393 107.393 106.981 0.412 RESID 164 (G): CA 44.603 44.603 44.916 -0.312 RESID 164 (G): H 8.030 8.030 7.931 0.099 RESID 165 (M): N 119.802 119.802 118.652 1.150 RESID 165 (M): HA 4.636 4.636 4.815 -0.179 RESID 165 (M): CA 54.567 54.567 54.350 0.217 RESID 165 (M): CB 34.464 34.464 36.521 -2.057 RESID 165 (M): H 7.451 7.451 7.619 -0.168 RESID 166 (D): N 121.681 121.681 120.921 0.760 RESID 166 (D): HA 4.633 4.633 4.569 0.064 RESID 166 (D): CA 54.181 54.181 54.922 -0.741 RESID 166 (D): CB 40.653 40.653 41.064 -0.411 RESID 166 (D): H 8.694 8.694 8.803 -0.109 RESID 167 (T): N 112.609 112.609 115.154 -2.545 RESID 167 (T): HA 4.224 4.224 4.598 -0.374 RESID 167 (T): CA 60.340 60.340 61.096 -0.756 RESID 167 (T): CB 68.416 68.416 69.168 -0.752 RESID 167 (T): H 7.860 7.860 8.192 -0.332 RESID 168 (S): N 118.936 118.936 118.715 0.221 RESID 168 (S): HA 4.158 4.158 4.297 -0.139 RESID 168 (S): CA 60.874 60.874 61.882 -1.008 RESID 168 (S): CB 63.123 63.123 63.661 -0.538 RESID 168 (S): H 8.739 8.739 8.922 -0.183 RESID 169 (N): N 117.875 117.875 116.948 0.927 RESID 169 (N): HA 4.773 4.773 4.892 -0.119 RESID 169 (N): CA 52.348 52.348 53.474 -1.126 RESID 169 (N): CB 40.692 40.692 39.545 1.147 RESID 169 (N): H 7.341 7.341 7.949 -0.608 RESID 170 (M): N 123.431 123.431 114.200 9.231 RESID 170 (M): HA 4.600 4.600 4.009 0.591 RESID 170 (M): CA 57.233 57.233 57.386 -0.153 RESID 170 (M): CB 32.751 32.751 29.821 2.930 RESID 170 (M): H 9.186 9.186 8.476 0.710 RESID 171 (D): N 120.825 120.825 120.757 0.068 RESID 171 (D): HA 4.493 4.493 4.416 0.077 RESID 171 (D): CA 57.506 57.506 57.959 -0.453 RESID 171 (D): CB 39.788 39.788 40.776 -0.988 RESID 171 (D): H 8.232 8.232 8.442 -0.210 RESID 172 (V): N 122.666 122.666 118.816 3.850 RESID 172 (V): HA 3.778 3.778 3.826 -0.048 RESID 172 (V): CA 65.539 65.539 65.394 0.145 RESID 172 (V): CB 31.855 31.855 31.680 0.175 RESID 172 (V): H 7.872 7.872 7.840 0.032 RESID 173 (F): N 121.872 121.872 121.147 0.725 RESID 173 (F): HA 4.380 4.380 4.428 -0.048 RESID 173 (F): CA 61.464 61.464 61.545 -0.082 RESID 173 (F): CB 39.274 39.274 38.751 0.523 RESID 173 (F): H 8.250 8.250 7.936 0.314 RESID 174 (V): N 117.535 117.535 119.053 -1.518 RESID 174 (V): HA 3.043 3.043 3.312 -0.269 RESID 174 (V): CA 66.903 66.903 66.247 0.656 RESID 174 (V): CB 31.371 31.371 30.908 0.463 RESID 174 (V): H 8.138 8.138 7.592 0.546 RESID 175 (A): N 121.129 121.129 122.369 -1.240 RESID 175 (A): HA 4.126 4.126 3.922 0.204 RESID 175 (A): CA 54.768 54.768 55.207 -0.439 RESID 175 (A): CB 18.015 18.015 18.376 -0.361 RESID 175 (A): H 7.396 7.396 8.172 -0.776 RESID 176 (Q): N 120.043 120.043 116.808 3.235 RESID 176 (Q): HA 4.079 4.079 4.123 -0.044 RESID 176 (Q): CA 58.962 58.962 58.013 0.949 RESID 176 (Q): CB 28.049 28.049 29.310 -1.261 RESID 176 (Q): H 8.721 8.721 7.661 1.060 RESID 177 (Y): N 127.981 127.981 123.540 4.441 RESID 177 (Y): HA 3.591 3.591 3.993 -0.402 RESID 177 (Y): CA 61.562 61.562 61.511 0.051 RESID 177 (Y): CB 37.978 37.978 38.087 -0.110 RESID 177 (Y): H 9.002 9.002 8.404 0.598 RESID 178 (A): N 119.796 119.796 118.678 1.118 RESID 178 (A): HA 4.030 4.030 4.008 0.022 RESID 178 (A): CA 55.405 55.405 55.067 0.338 RESID 178 (A): CB 17.969 17.969 18.188 -0.219 RESID 178 (A): H 8.392 8.392 8.178 0.214 RESID 179 (D): N 117.823 117.823 118.100 -0.277 RESID 179 (D): HA 4.419 4.419 4.319 0.100 RESID 179 (D): CA 57.296 57.296 57.302 -0.006 RESID 179 (D): CB 41.803 41.803 40.668 1.135 RESID 179 (D): H 8.379 8.379 8.037 0.342 RESID 180 (T): N 117.846 117.846 117.116 0.730 RESID 180 (T): HA 4.179 4.179 3.875 0.304 RESID 180 (T): CA 67.378 67.378 66.682 0.696 RESID 180 (T): CB 67.733 67.733 68.457 -0.724 RESID 180 (T): H 8.255 8.255 7.963 0.292 RESID 181 (V): N 120.101 120.101 120.899 -0.798 RESID 181 (V): HA 3.181 3.181 3.530 -0.349 RESID 181 (V): CA 67.780 67.780 66.732 1.048 RESID 181 (V): CB 30.931 30.931 31.290 -0.359 RESID 181 (V): H 7.772 7.772 7.868 -0.096 RESID 182 (K): N 119.144 119.144 118.679 0.465 RESID 182 (K): HA 3.630 3.630 3.867 -0.237 RESID 182 (K): CA 60.361 60.361 59.474 0.887 RESID 182 (K): CB 32.280 32.280 32.200 0.080 RESID 182 (K): H 7.758 7.758 7.452 0.306 RESID 183 (Q): N 116.269 116.269 118.183 -1.914 RESID 183 (Q): HA 3.985 3.985 4.041 -0.056 RESID 183 (Q): CA 59.283 59.283 58.683 0.600 RESID 183 (Q): CB 29.323 29.323 28.717 0.606 RESID 183 (Q): H 8.114 8.114 8.119 -0.005 RESID 184 (L): N 119.688 119.688 118.817 0.871 RESID 184 (L): HA 3.635 3.635 3.952 -0.317 RESID 184 (L): CA 57.041 57.041 56.907 0.134 RESID 184 (L): CB 42.060 42.060 41.885 0.175 RESID 184 (L): H 8.000 8.000 7.598 0.402 RESID 185 (V): N 121.017 121.017 115.975 5.042 RESID 185 (V): HA 3.512 3.512 4.059 -0.547 RESID 185 (V): CA 65.742 65.742 64.623 1.119 RESID 185 (V): CB 31.564 31.564 32.137 -0.573 RESID 185 (V): H 8.494 8.494 7.486 1.008 RESID 186 (E): N 117.535 117.535 117.420 0.115 RESID 186 (E): HA 4.120 4.120 4.329 -0.209 RESID 186 (E): CA 57.159 57.159 56.663 0.497 RESID 186 (E): CB 29.789 29.789 30.106 -0.317 RESID 186 (E): H 7.541 7.541 7.578 -0.037 RESID 187 (K): N 121.929 121.929 120.094 1.835 RESID 187 (K): HA 4.126 4.126 4.513 -0.387 RESID 187 (K): CA 57.748 57.748 55.352 2.396 RESID 187 (K): CB 32.718 32.718 32.519 0.199 RESID 187 (K): H 7.358 7.358 7.196 0.162 N HA C CA CB H RESID 1 (A): 4.643 0.254 ----- -1.335 1.470 -0.311 RESID 2 (Q): 5.492 -0.100 ----- 1.075 -0.070 0.385 RESID 3 (I): 2.726 -0.188 ----- 0.599 -0.103 0.037 RESID 4 (T): 4.522 -0.008 ----- 0.358 0.347 0.870 RESID 5 (D): 8.248 -0.097 ----- 0.657 0.431 0.395 RESID 6 (G): 5.474 ----- ----- -1.294 ----- 0.083 RESID 7 (K): 1.124 0.211 ----- -0.382 -1.407 0.885 RESID 8 (Q): 0.035 -0.333 ----- 2.098 -3.558 0.790 RESID 9 (Y): -1.755 -0.296 ----- -1.085 0.043 -0.080 RESID 10 (I): 0.921 0.128 ----- 0.498 1.002 0.198 RESID 11 (T): 7.933 -0.467 ----- 1.960 -1.929 0.921 RESID 12 (L): 3.684 -0.293 ----- 0.844 -1.272 0.119 RESID 13 (D): 0.426 -0.082 ----- -0.115 -0.484 0.069 RESID 14 (K): -0.561 0.105 ----- -1.654 -0.676 -0.500 RESID 15 (P): ----- -0.001 ----- -0.875 2.595 ----- RESID 16 (I): ----- 0.005 ----- -3.136 -0.769 ----- RESID 17 (A): 0.838 -0.427 ----- 1.117 -1.083 -0.037 RESID 18 (G): ----- ----- ----- 0.285 ----- ----- RESID 20 (P): ----- -0.034 ----- 0.690 -0.693 ----- RESID 23 (L): ----- 0.298 ----- -2.022 0.245 ----- RESID 24 (E): 8.540 0.242 ----- -0.707 -0.128 0.800 RESID 25 (F): -1.316 1.140 ----- -1.292 1.821 0.641 RESID 26 (F): -1.590 -0.294 ----- -0.872 1.346 0.636 RESID 27 (S): -2.446 0.795 ----- -0.518 -0.341 -1.253 RESID 28 (F): 12.086 0.132 ----- 3.387 -0.585 3.004 RESID 29 (Y): -0.883 -0.169 ----- 0.897 1.902 0.483 RESID 30 (C): 4.197 0.336 ----- -2.849 19.822 -0.607 RESID 31 (P): ----- 0.560 ----- 2.501 -0.292 ----- RESID 32 (H): ----- 0.399 ----- -0.358 2.676 ----- RESID 33 (C): -3.006 0.421 ----- -0.189 7.633 0.692 RESID 34 (Y): 3.012 0.724 ----- 0.198 0.136 -0.532 RESID 35 (Q): 1.764 -0.276 ----- -0.332 -0.136 -0.313 RESID 36 (F): 3.219 -0.131 ----- -0.799 0.292 -0.359 RESID 37 (E): -0.243 -0.032 ----- 1.049 -0.016 -0.066 RESID 38 (E): -3.263 -0.024 ----- -1.954 -0.921 -0.344 RESID 39 (V): -1.051 -0.070 ----- 0.333 -1.022 -0.670 RESID 40 (L): -1.037 -0.004 ----- -0.499 1.066 0.132 RESID 41 (H): -3.100 0.251 ----- -1.533 -1.366 -0.857 RESID 42 (V): 0.482 -0.507 ----- 1.268 -0.018 0.352 RESID 43 (S): -1.869 -0.014 ----- -1.004 -0.531 -0.337 RESID 44 (D): 5.506 -0.219 ----- 2.708 0.457 -0.586 RESID 45 (N): 1.043 -0.433 ----- 1.710 -0.406 0.085 RESID 46 (V): -0.815 -0.216 ----- -0.071 -0.331 0.021 RESID 47 (R): -0.594 -0.085 ----- -0.003 0.515 0.453 RESID 48 (Q): -1.019 -0.060 ----- -0.002 0.403 -0.290 RESID 49 (K): 1.446 -0.124 ----- -0.608 -0.489 -0.547 RESID 50 (L): -2.932 -0.142 ----- 0.003 -1.155 -0.070 RESID 51 (P): ----- -0.183 ----- 0.168 -0.963 ----- RESID 52 (E): 9.291 -0.160 ----- 0.745 0.474 0.401 RESID 53 (G): 5.245 ----- ----- -0.106 ----- 0.976 RESID 54 (T): 0.542 -0.024 ----- 0.038 -0.493 0.263 RESID 55 (K): 0.279 -0.214 ----- 1.276 1.708 0.288 RESID 56 (M): 5.085 1.045 ----- -4.435 1.801 0.323 RESID 57 (T): 11.520 0.506 ----- -1.800 2.245 0.877 RESID 58 (K): 4.424 0.564 ----- -2.010 0.967 0.205 RESID 59 (Y): 2.887 0.429 ----- -4.258 -0.884 1.233 RESID 60 (H): 3.908 -0.420 ----- 1.179 -0.642 0.646 RESID 61 (V): -10.015 0.323 ----- -2.154 0.362 -0.965 RESID 62 (E): ----- -0.392 ----- -0.064 -0.055 ----- RESID 63 (F): -8.530 0.063 ----- -0.576 -1.188 -1.555 RESID 64 (L): -0.753 0.393 ----- -0.217 0.065 -0.757 RESID 65 (G): -0.962 ----- ----- -0.432 ----- 0.040 RESID 66 (P): ----- 0.195 ----- 0.022 -0.238 ----- RESID 67 (L): -3.134 0.774 ----- -1.188 -0.788 -0.654 RESID 68 (G): -0.490 ----- ----- 2.005 ----- -0.307 RESID 69 (K): 3.839 -0.047 ----- 1.441 -0.497 0.759 RESID 70 (D): 2.127 0.039 ----- 0.555 0.906 0.789 RESID 71 (L): -2.060 0.139 ----- -1.258 1.110 0.624 RESID 72 (T): 3.495 0.110 ----- 0.217 -0.616 -0.559 RESID 73 (Q): 4.790 -0.057 ----- 0.915 -2.631 0.120 RESID 74 (A): 0.810 0.004 ----- 0.019 0.883 0.595 RESID 75 (W): 0.126 0.589 ----- -1.272 -0.242 0.905 RESID 76 (A): -1.279 0.124 ----- -0.275 2.154 -0.164 RESID 77 (V): 0.457 -0.268 ----- 0.420 -1.288 0.619 RESID 78 (A): -0.822 -0.107 ----- -0.242 -0.487 1.011 RESID 79 (I): -0.042 -0.230 ----- -0.455 0.371 -0.018 RESID 80 (A): 3.144 -0.115 ----- 0.266 -0.796 0.942 RESID 81 (L): -3.703 0.085 ----- -0.426 0.527 0.799 RESID 82 (G): 3.655 ----- ----- 1.175 ----- 0.185 RESID 83 (V): -3.671 0.526 ----- -1.460 -1.584 0.245 RESID 84 (E): 3.083 -0.214 ----- 1.014 0.566 1.858 RESID 85 (D): 1.285 -0.089 ----- 0.625 -0.673 0.164 RESID 86 (K): 0.645 0.133 ----- -0.175 0.156 0.035 RESID 87 (I): -4.968 -0.192 ----- -0.554 2.133 -0.499 RESID 88 (T): 2.489 -0.499 ----- 4.268 -1.490 -0.475 RESID 89 (A): -1.518 0.332 ----- 0.638 -1.343 0.222 RESID 90 (P): ----- -0.001 ----- 0.598 0.022 ----- RESID 91 (M): 1.488 0.551 ----- -0.247 -0.997 0.408 RESID 92 (F): 2.895 0.568 ----- 2.300 1.658 0.841 RESID 93 (E): -1.041 0.079 ----- -0.140 0.007 0.098 RESID 94 (A): 3.023 -0.013 ----- -0.175 -0.251 0.841 RESID 95 (V): 0.469 -0.058 ----- 1.638 -0.591 1.133 RESID 96 (Q): -3.808 0.102 ----- 1.183 -0.069 0.105 RESID 97 (K): -1.910 0.408 ----- -1.736 -0.618 0.360 RESID 98 (T): 3.014 -0.076 ----- 0.336 -2.267 0.497 RESID 99 (Q): -1.379 0.048 ----- 0.056 -0.711 -0.971 RESID 100 (T): -4.009 0.141 ----- -2.675 -1.045 0.651 RESID 101 (V): -1.654 0.480 ----- -2.364 -0.177 -0.328 RESID 102 (Q): 2.816 -0.020 ----- -0.563 -1.359 1.117 RESID 103 (S): 1.597 0.074 ----- -0.742 1.006 0.271 RESID 104 (V): -2.530 0.149 ----- -0.579 -0.484 0.311 RESID 105 (A): 4.274 0.048 ----- 0.103 0.386 -0.223 RESID 106 (D): 0.956 -0.224 ----- 0.201 1.479 -0.560 RESID 107 (I): 0.138 -0.536 ----- 1.221 -0.119 0.178 RESID 108 (R): 0.138 -0.363 ----- -0.232 0.977 -1.502 RESID 109 (K): -2.417 -0.107 ----- -0.411 -0.068 -0.510 RESID 110 (V): -0.417 -0.010 ----- 0.199 0.349 -0.282 RESID 111 (F): -0.310 -0.230 ----- -1.234 0.221 -0.143 RESID 112 (V): 1.132 0.674 ----- -1.151 0.001 0.662 RESID 113 (D): 4.037 0.045 ----- -0.230 -1.344 0.837 RESID 114 (A): 1.749 0.181 ----- -1.414 -0.640 -0.371 RESID 115 (G): 1.822 ----- ----- 0.689 ----- 0.661 RESID 116 (V): 3.485 -0.003 ----- -1.398 -0.935 0.266 RESID 117 (K): 1.350 -0.113 ----- 0.083 -1.556 0.562 RESID 118 (G): 4.967 ----- ----- 1.358 ----- 0.525 RESID 119 (E): -0.539 -0.109 ----- 2.259 -1.095 1.307 RESID 120 (D): 0.950 0.033 ----- 0.467 -1.581 -0.530 RESID 121 (Y): 2.577 -0.325 ----- -0.463 -0.453 0.234 RESID 122 (D): 2.158 -0.245 ----- 0.613 -0.507 0.036 RESID 123 (A): -0.981 -0.000 ----- -0.377 -0.971 0.074 RESID 124 (A): -2.053 0.035 ----- -0.423 0.418 -0.339 RESID 125 (W): 1.453 -0.704 ----- 0.940 -0.991 0.439 RESID 126 (N): -2.261 0.138 ----- -0.142 0.600 -0.815 RESID 127 (S): 0.422 -0.038 ----- 1.149 0.659 -0.010 RESID 128 (F): ----- 0.037 ----- -0.191 -0.860 ----- RESID 129 (V): 1.313 0.105 ----- -0.892 0.310 0.759 RESID 130 (V): 3.288 -0.016 ----- 0.228 0.186 -0.584 RESID 131 (K): 2.404 0.062 ----- 0.639 0.534 0.112 RESID 132 (S): 0.869 0.005 ----- -0.510 -0.576 0.086 RESID 133 (L): 2.000 0.196 ----- -0.304 2.179 0.250 RESID 134 (V): 3.476 -0.179 ----- 1.856 -0.211 0.347 RESID 135 (A): 0.636 0.285 ----- -0.228 -0.730 -0.585 RESID 136 (Q): 0.869 0.133 ----- -0.267 0.348 0.113 RESID 137 (Q): 0.325 -0.707 ----- 0.686 2.111 -0.298 RESID 138 (E): 3.243 -0.163 ----- 0.081 -0.522 -0.206 RESID 139 (K): 2.455 -0.125 ----- 0.297 -0.496 0.687 RESID 140 (A): -0.324 0.062 ----- 0.729 -0.118 -0.281 RESID 141 (A): -0.155 -0.674 ----- 2.598 -2.197 -0.447 RESID 142 (A): 0.973 -0.235 ----- 2.526 -1.728 0.212 RESID 143 (D): 0.755 -0.037 ----- -0.167 -1.378 0.790 RESID 144 (L): ----- -0.334 ----- -1.536 -0.147 ----- RESID 145 (Q): -1.353 -0.387 ----- -1.228 -2.722 -0.521 RESID 146 (L): 1.970 -0.658 ----- 1.072 -0.658 0.006 RESID 147 (Q): 1.874 -0.251 ----- -0.171 0.012 0.547 RESID 148 (G): -2.165 ----- ----- 0.801 ----- -0.699 RESID 149 (V): -7.826 -0.191 ----- -0.737 0.535 -0.181 RESID 150 (P): ----- -0.215 ----- -0.469 2.474 ----- RESID 151 (A): 0.891 0.120 ----- 0.111 1.763 -0.543 RESID 152 (M): -0.036 0.407 ----- 0.154 0.207 -0.029 RESID 153 (Y): 0.088 0.685 ----- -2.217 2.503 0.967 RESID 154 (V): 4.169 ----- ----- ----- -2.184 0.541 RESID 155 (N): ----- 0.425 ----- -0.311 -0.454 ----- RESID 156 (G): 0.901 ----- ----- 0.031 ----- 1.143 RESID 157 (K): 2.572 0.126 ----- 0.601 2.463 -0.234 RESID 158 (Y): -2.679 0.178 ----- -0.257 1.848 -0.610 RESID 159 (Q): 4.783 -0.281 ----- -0.994 -1.366 0.692 RESID 160 (L): 5.854 -0.249 ----- -1.231 -1.499 -0.015 RESID 161 (N): -3.410 0.333 ----- -0.417 -0.594 -0.104 RESID 162 (P): ----- -0.068 ----- -0.046 -0.579 ----- RESID 163 (Q): -0.624 -0.173 ----- 1.138 -0.871 0.124 RESID 164 (G): 0.412 ----- ----- -0.312 ----- 0.099 RESID 165 (M): 1.150 -0.179 ----- 0.217 -2.057 -0.168 RESID 166 (D): 0.760 0.064 ----- -0.741 -0.411 -0.109 RESID 167 (T): -2.545 -0.374 ----- -0.756 -0.752 -0.332 RESID 168 (S): 0.221 -0.139 ----- -1.008 -0.538 -0.183 RESID 169 (N): 0.927 -0.119 ----- -1.126 1.147 -0.608 RESID 170 (M): 9.231 0.591 ----- -0.153 2.930 0.710 RESID 171 (D): 0.068 0.077 ----- -0.453 -0.988 -0.210 RESID 172 (V): 3.850 -0.048 ----- 0.145 0.175 0.032 RESID 173 (F): 0.725 -0.048 ----- -0.082 0.523 0.314 RESID 174 (V): -1.518 -0.269 ----- 0.656 0.463 0.546 RESID 175 (A): -1.240 0.204 ----- -0.439 -0.361 -0.776 RESID 176 (Q): 3.235 -0.044 ----- 0.949 -1.261 1.060 RESID 177 (Y): 4.441 -0.402 ----- 0.051 -0.110 0.598 RESID 178 (A): 1.118 0.022 ----- 0.338 -0.219 0.214 RESID 179 (D): -0.277 0.100 ----- -0.006 1.135 0.342 RESID 180 (T): 0.730 0.304 ----- 0.696 -0.724 0.292 RESID 181 (V): -0.798 -0.349 ----- 1.048 -0.359 -0.096 RESID 182 (K): 0.465 -0.237 ----- 0.887 0.080 0.306 RESID 183 (Q): -1.914 -0.056 ----- 0.600 0.606 -0.005 RESID 184 (L): 0.871 -0.317 ----- 0.134 0.175 0.402 RESID 185 (V): 5.042 -0.547 ----- 1.119 -0.573 1.008 RESID 186 (E): 0.115 -0.209 ----- 0.497 -0.317 -0.037 RESID 187 (K): 1.835 -0.387 ----- 2.396 0.199 0.162 DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 168 Average Difference: -0.992 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 195 Average Difference: -0.010 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 184 Average Difference: 0.016 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.968 ppm Count: 174 Average Difference: -0.046 +/- 1.973 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 168 Average Difference: -0.148 +/- 0.612 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.714 0.057 RESID 0 (N): CA 53.288 53.288 53.523 -0.235 RESID 0 (N): CB 38.921 38.921 39.898 -0.977 RESID 1 (A): N 125.275 125.275 119.824 5.451 RESID 1 (A): HA 4.319 4.319 3.999 0.320 RESID 1 (A): CA 52.033 52.033 53.635 -1.602 RESID 1 (A): CB 19.124 19.124 17.732 1.392 RESID 1 (A): H 8.441 8.441 8.700 -0.259 RESID 2 (Q): N 121.120 121.120 116.984 4.136 RESID 2 (Q): HA 4.479 4.479 4.579 -0.100 RESID 2 (Q): CA 55.413 55.413 55.209 0.204 RESID 2 (Q): CB 29.494 29.494 30.923 -1.429 RESID 2 (Q): H 8.334 8.334 8.043 0.291 RESID 3 (I): N 120.380 120.380 120.025 0.355 RESID 3 (I): HA 4.411 4.411 4.803 -0.392 RESID 3 (I): CA 60.793 60.793 59.887 0.906 RESID 3 (I): CB 39.691 39.691 40.491 -0.800 RESID 3 (I): H 8.197 8.197 7.962 0.235 RESID 4 (T): N 120.223 120.223 119.131 1.092 RESID 4 (T): HA 4.566 4.566 4.526 0.040 RESID 4 (T): CA 61.500 61.500 60.504 0.996 RESID 4 (T): CB 71.727 71.727 71.367 0.360 RESID 4 (T): H 9.119 9.119 8.145 0.974 RESID 5 (D): N 128.193 128.193 122.249 5.944 RESID 5 (D): HA 3.146 3.146 3.306 -0.160 RESID 5 (D): CA 55.349 55.349 54.916 0.433 RESID 5 (D): CB 41.001 41.001 40.513 0.488 RESID 5 (D): H 8.510 8.510 8.365 0.145 RESID 6 (G): N 117.400 117.400 111.611 5.789 RESID 6 (G): CA 44.982 44.982 46.216 -1.234 RESID 6 (G): H 8.608 8.608 8.493 0.115 RESID 7 (K): N 122.122 122.122 120.922 1.200 RESID 7 (K): HA 4.602 4.602 4.322 0.280 RESID 7 (K): CA 56.664 56.664 57.064 -0.400 RESID 7 (K): CB 31.763 31.763 33.282 -1.519 RESID 7 (K): H 8.131 8.131 7.295 0.836 RESID 8 (Q): N 115.920 115.920 116.033 -0.113 RESID 8 (Q): HA 4.129 4.129 4.474 -0.345 RESID 8 (Q): CA 59.067 59.067 57.379 1.688 RESID 8 (Q): CB 27.086 27.086 30.589 -3.503 RESID 8 (Q): H 8.548 8.548 7.696 0.852 RESID 9 (Y): N 112.118 112.118 113.546 -1.428 RESID 9 (Y): HA 5.118 5.118 5.373 -0.255 RESID 9 (Y): CA 54.738 54.738 55.843 -1.105 RESID 9 (Y): CB 41.177 41.177 41.202 -0.025 RESID 9 (Y): H 7.572 7.572 7.425 0.147 RESID 10 (I): N 119.488 119.488 118.544 0.944 RESID 10 (I): HA 4.581 4.581 4.608 -0.027 RESID 10 (I): CA 58.998 58.998 58.609 0.389 RESID 10 (I): CB 42.003 42.003 41.553 0.450 RESID 10 (I): H 9.365 9.365 9.204 0.161 RESID 11 (T): N 126.054 126.054 117.437 8.617 RESID 11 (T): HA 4.837 4.837 5.202 -0.365 RESID 11 (T): CA 63.376 63.376 60.838 2.538 RESID 11 (T): CB 68.487 68.487 70.448 -1.961 RESID 11 (T): H 9.153 9.153 8.232 0.921 RESID 12 (L): N 129.370 129.370 124.227 5.143 RESID 12 (L): HA 4.249 4.249 4.523 -0.274 RESID 12 (L): CA 55.286 55.286 54.166 1.120 RESID 12 (L): CB 41.506 41.506 42.174 -0.668 RESID 12 (L): H 8.636 8.636 8.375 0.261 RESID 13 (D): N 122.179 122.179 120.465 1.714 RESID 13 (D): HA 4.438 4.438 4.620 -0.182 RESID 13 (D): CA 55.724 55.724 56.037 -0.313 RESID 13 (D): CB 40.885 40.885 41.447 -0.562 RESID 13 (D): H 8.494 8.494 8.426 0.068 RESID 14 (K): N 119.361 119.361 120.298 -0.937 RESID 14 (K): HA 4.762 4.762 4.714 0.048 RESID 14 (K): CA 52.487 52.487 53.611 -1.124 RESID 14 (K): CB 32.903 32.903 33.690 -0.787 RESID 14 (K): H 7.714 7.714 8.120 -0.406 RESID 15 (P): HA 4.603 4.603 4.446 0.157 RESID 15 (P): CA 62.261 62.261 62.901 -0.640 RESID 15 (P): CB 32.697 32.697 31.672 1.024 RESID 16 (I): HA 4.362 4.362 4.295 0.067 RESID 16 (I): CA 58.576 58.576 59.836 -1.260 RESID 16 (I): CB 38.242 38.242 41.426 -3.184 RESID 17 (A): N 130.287 130.287 127.512 2.775 RESID 17 (A): HA 4.348 4.348 4.397 -0.049 RESID 17 (A): CA 52.651 52.651 52.392 0.260 RESID 17 (A): CB 19.344 19.344 18.102 1.242 RESID 17 (A): H 8.396 8.396 8.417 -0.021 RESID 18 (G): CA 45.218 45.218 45.008 0.209 RESID 20 (P): HA 4.401 4.401 4.380 0.021 RESID 20 (P): CA 63.392 63.392 62.806 0.586 RESID 20 (P): CB 31.678 31.678 32.372 -0.694 RESID 23 (L): HA 5.038 5.038 4.697 0.341 RESID 23 (L): CA 52.966 52.966 53.864 -0.898 RESID 23 (L): CB 46.113 46.113 45.965 0.148 RESID 24 (E): N 127.720 127.720 120.643 7.077 RESID 24 (E): HA 5.605 5.605 5.705 -0.100 RESID 24 (E): CA 53.438 53.438 55.370 -1.932 RESID 24 (E): CB 33.704 33.704 33.249 0.454 RESID 24 (E): H 8.973 8.973 8.363 0.610 RESID 25 (F): N 121.108 121.108 119.846 1.262 RESID 25 (F): HA 6.066 6.066 5.281 0.785 RESID 25 (F): CA 55.945 55.945 57.096 -1.151 RESID 25 (F): CB 44.006 44.006 42.000 2.006 RESID 25 (F): H 9.266 9.266 8.952 0.314 RESID 26 (F): N 120.125 120.125 115.751 4.374 RESID 26 (F): HA 4.781 4.781 4.437 0.344 RESID 26 (F): CA 54.838 54.838 56.555 -1.717 RESID 26 (F): CB 43.604 43.604 40.845 2.759 RESID 26 (F): H 8.957 8.957 8.104 0.853 RESID 27 (S): N 109.643 109.643 113.151 -3.508 RESID 27 (S): HA 3.584 3.584 3.792 -0.208 RESID 27 (S): CA 54.556 54.556 55.151 -0.595 RESID 27 (S): CB 64.711 64.711 65.097 -0.386 RESID 27 (S): H 6.543 6.543 7.922 -1.379 RESID 28 (F): N 132.096 132.096 120.060 12.036 RESID 28 (F): HA 4.367 4.367 3.978 0.389 RESID 28 (F): CA 62.530 62.530 60.037 2.493 RESID 28 (F): CB 38.643 38.643 38.719 -0.076 RESID 28 (F): H 11.199 11.199 8.502 2.697 RESID 29 (Y): N 115.582 115.582 114.853 0.729 RESID 29 (Y): HA 4.369 4.369 4.566 -0.197 RESID 29 (Y): CA 59.845 59.845 58.938 0.907 RESID 29 (Y): CB 39.781 39.781 38.532 1.249 RESID 29 (Y): H 8.619 8.619 7.615 1.004 RESID 30 (C): N 121.025 121.025 117.871 3.154 RESID 30 (C): HA 5.006 5.006 4.918 0.088 RESID 30 (C): CA 52.459 52.459 54.679 -2.220 RESID 30 (C): CB 46.378 46.378 27.864 18.514 RESID 30 (C): H 7.284 7.284 7.476 -0.192 RESID 31 (P): HA 5.077 5.077 4.637 0.440 RESID 31 (P): CA 65.973 65.973 65.380 0.593 RESID 31 (P): CB 32.208 32.208 32.243 -0.035 RESID 32 (H): HA 4.604 4.604 4.385 0.219 RESID 32 (H): CA 58.447 58.447 58.336 0.111 RESID 32 (H): CB 30.054 30.054 27.983 2.071 RESID 33 (C): N 117.365 117.365 117.615 -0.250 RESID 33 (C): HA 4.539 4.539 4.059 0.480 RESID 33 (C): CA 63.192 63.192 62.560 0.632 RESID 33 (C): CB 33.843 33.843 26.096 7.747 RESID 33 (C): H 8.921 8.921 8.586 0.335 RESID 34 (Y): N 123.491 123.491 120.304 3.187 RESID 34 (Y): HA 2.762 2.762 3.293 -0.531 RESID 34 (Y): CA 60.433 60.433 62.138 -1.705 RESID 34 (Y): CB 37.485 37.485 38.035 -0.550 RESID 34 (Y): H 7.650 7.650 7.382 0.268 RESID 35 (Q): N 118.639 118.639 116.438 2.201 RESID 35 (Q): HA 3.712 3.712 3.908 -0.196 RESID 35 (Q): CA 58.410 58.410 59.018 -0.608 RESID 35 (Q): CB 27.933 27.933 28.100 -0.167 RESID 35 (Q): H 7.641 7.641 8.097 -0.456 RESID 36 (F): N 121.254 121.254 116.883 4.371 RESID 36 (F): HA 4.030 4.030 4.114 -0.084 RESID 36 (F): CA 60.801 60.801 60.715 0.086 RESID 36 (F): CB 38.919 38.919 38.552 0.367 RESID 36 (F): H 8.721 8.721 8.219 0.502 RESID 37 (E): N 116.279 116.279 114.599 1.680 RESID 37 (E): HA 4.327 4.327 4.041 0.286 RESID 37 (E): CA 57.784 57.784 56.266 1.518 RESID 37 (E): CB 30.856 30.856 31.136 -0.280 RESID 37 (E): H 7.705 7.705 7.310 0.395 RESID 38 (E): N 112.285 112.285 115.503 -3.218 RESID 38 (E): HA 4.006 4.006 4.327 -0.321 RESID 38 (E): CA 55.578 55.578 56.871 -1.293 RESID 38 (E): CB 29.783 29.783 31.491 -1.708 RESID 38 (E): H 7.870 7.870 7.712 0.158 RESID 39 (V): N 117.365 117.365 118.625 -1.260 RESID 39 (V): HA 4.008 4.008 4.054 -0.046 RESID 39 (V): CA 63.965 63.965 63.765 0.200 RESID 39 (V): CB 32.360 32.360 33.217 -0.856 RESID 39 (V): H 6.850 6.850 7.494 -0.644 RESID 40 (L): N 116.098 116.098 116.855 -0.757 RESID 40 (L): HA 4.093 4.093 4.079 0.014 RESID 40 (L): CA 55.099 55.099 55.384 -0.285 RESID 40 (L): CB 43.113 43.113 41.919 1.194 RESID 40 (L): H 8.171 8.171 7.933 0.238 RESID 41 (H): N 111.930 111.930 115.447 -3.517 RESID 41 (H): HA 4.506 4.506 4.158 0.348 RESID 41 (H): CA 55.467 55.467 57.026 -1.559 RESID 41 (H): CB 25.603 25.603 27.129 -1.526 RESID 41 (H): H 6.459 6.459 7.315 -0.856 RESID 42 (V): N 120.465 120.465 120.765 -0.300 RESID 42 (V): HA 3.028 3.028 3.544 -0.516 RESID 42 (V): CA 67.972 67.972 66.504 1.468 RESID 42 (V): CB 30.886 30.886 30.856 0.030 RESID 42 (V): H 8.621 8.621 8.288 0.333 RESID 43 (S): N 113.968 113.968 115.484 -1.516 RESID 43 (S): HA 4.002 4.002 3.979 0.023 RESID 43 (S): CA 61.242 61.242 62.685 -1.443 RESID 43 (S): CB 62.565 62.565 62.995 -0.430 RESID 43 (S): H 8.040 8.040 7.831 0.209 RESID 44 (D): N 121.731 121.731 119.582 2.149 RESID 44 (D): HA 4.414 4.414 4.354 0.060 RESID 44 (D): CA 57.232 57.232 57.562 -0.330 RESID 44 (D): CB 41.032 41.032 40.228 0.804 RESID 44 (D): H 8.215 8.215 8.703 -0.488 RESID 45 (N): N 118.906 118.906 118.187 0.719 RESID 45 (N): HA 4.272 4.272 4.535 -0.263 RESID 45 (N): CA 57.322 57.322 55.930 1.392 RESID 45 (N): CB 39.627 39.627 38.943 0.684 RESID 45 (N): H 7.860 7.860 7.782 0.078 RESID 46 (V): N 119.934 119.934 119.263 0.671 RESID 46 (V): HA 3.465 3.465 3.696 -0.231 RESID 46 (V): CA 66.801 66.801 66.255 0.546 RESID 46 (V): CB 31.349 31.349 31.820 -0.471 RESID 46 (V): H 8.583 8.583 8.269 0.314 RESID 47 (R): N 119.655 119.655 120.648 -0.993 RESID 47 (R): HA 3.821 3.821 3.924 -0.103 RESID 47 (R): CA 59.802 59.802 59.799 0.003 RESID 47 (R): CB 30.338 30.338 29.924 0.413 RESID 47 (R): H 8.522 8.522 8.342 0.180 RESID 48 (Q): N 115.072 115.072 117.157 -2.085 RESID 48 (Q): HA 4.118 4.118 4.170 -0.052 RESID 48 (Q): CA 57.729 57.729 58.101 -0.372 RESID 48 (Q): CB 29.010 29.010 28.727 0.283 RESID 48 (Q): H 7.605 7.605 7.749 -0.144 RESID 49 (K): N 116.858 116.858 115.810 1.048 RESID 49 (K): HA 4.422 4.422 4.559 -0.137 RESID 49 (K): CA 54.805 54.805 55.430 -0.625 RESID 49 (K): CB 33.648 33.648 33.904 -0.256 RESID 49 (K): H 7.460 7.460 7.995 -0.535 RESID 50 (L): N 119.786 119.786 122.530 -2.744 RESID 50 (L): HA 4.399 4.399 4.407 -0.008 RESID 50 (L): CA 52.928 52.928 53.589 -0.661 RESID 50 (L): CB 40.954 40.954 41.551 -0.597 RESID 50 (L): H 7.215 7.215 7.644 -0.429 RESID 51 (P): HA 4.476 4.476 4.501 -0.025 RESID 51 (P): CA 62.272 62.272 62.523 -0.251 RESID 51 (P): CB 31.454 31.454 32.232 -0.778 RESID 52 (E): N 126.400 126.400 117.735 8.665 RESID 52 (E): HA 4.100 4.100 4.357 -0.257 RESID 52 (E): CA 58.115 58.115 56.534 1.581 RESID 52 (E): CB 29.336 29.336 29.563 -0.227 RESID 52 (E): H 8.935 8.935 8.480 0.455 RESID 53 (G): N 113.671 113.671 108.583 5.088 RESID 53 (G): CA 44.846 44.846 45.490 -0.645 RESID 53 (G): H 8.948 8.948 7.811 1.137 RESID 54 (T): N 118.129 118.129 119.542 -1.413 RESID 54 (T): HA 4.161 4.161 4.184 -0.023 RESID 54 (T): CA 63.707 63.707 63.373 0.334 RESID 54 (T): CB 68.784 68.784 68.217 0.567 RESID 54 (T): H 7.696 7.696 8.009 -0.313 RESID 55 (K): N 129.892 129.892 126.617 3.275 RESID 55 (K): HA 4.375 4.375 4.363 0.012 RESID 55 (K): CA 55.835 55.835 55.493 0.342 RESID 55 (K): CB 33.448 33.448 33.477 -0.029 RESID 55 (K): H 8.757 8.757 8.171 0.586 RESID 56 (M): N 125.391 125.391 122.425 2.966 RESID 56 (M): HA 5.258 5.258 4.775 0.483 RESID 56 (M): CA 54.436 54.436 55.046 -0.610 RESID 56 (M): CB 34.394 34.394 33.156 1.238 RESID 56 (M): H 8.512 8.512 8.467 0.045 RESID 57 (T): N 124.711 124.711 119.238 5.473 RESID 57 (T): HA 4.390 4.390 4.635 -0.245 RESID 57 (T): CA 61.942 61.942 61.630 0.312 RESID 57 (T): CB 70.952 70.952 70.371 0.581 RESID 57 (T): H 8.830 8.830 8.898 -0.068 RESID 58 (K): N 126.113 126.113 120.339 5.774 RESID 58 (K): HA 5.282 5.282 4.984 0.298 RESID 58 (K): CA 54.501 54.501 56.917 -2.416 RESID 58 (K): CB 35.417 35.417 34.713 0.704 RESID 58 (K): H 8.739 8.739 8.561 0.178 RESID 59 (Y): N 127.472 127.472 124.580 2.892 RESID 59 (Y): HA 5.626 5.626 4.949 0.677 RESID 59 (Y): CA 51.825 51.825 57.127 -5.302 RESID 59 (Y): CB 40.685 40.685 39.457 1.228 RESID 59 (Y): H 9.524 9.524 9.305 0.219 RESID 60 (H): N 123.656 123.656 113.572 10.084 RESID 60 (H): HA 4.384 4.384 4.212 0.172 RESID 60 (H): CA 55.467 55.467 54.059 1.408 RESID 60 (H): CB 30.819 30.819 32.348 -1.529 RESID 60 (H): H 9.284 9.284 8.433 0.851 RESID 61 (V): N 112.397 112.397 112.791 -0.394 RESID 61 (V): HA 4.737 4.737 4.599 0.138 RESID 61 (V): CA 58.079 58.079 59.174 -1.095 RESID 61 (V): CB 33.885 33.885 35.344 -1.459 RESID 61 (V): H 6.262 6.262 7.793 -1.531 RESID 62 (E): HA 4.041 4.041 4.324 -0.283 RESID 62 (E): CA 56.328 56.328 58.558 -2.230 RESID 62 (E): CB 29.752 29.752 30.401 -0.649 RESID 63 (F): N 111.215 111.215 114.865 -3.650 RESID 63 (F): HA 4.571 4.571 4.167 0.404 RESID 63 (F): CA 57.709 57.709 60.084 -2.375 RESID 63 (F): CB 37.605 37.605 38.602 -0.998 RESID 63 (F): H 6.419 6.419 8.312 -1.893 RESID 64 (L): N 119.701 119.701 118.318 1.383 RESID 64 (L): HA 4.695 4.695 4.594 0.101 RESID 64 (L): CA 53.812 53.812 54.114 -0.302 RESID 64 (L): CB 44.338 44.338 44.578 -0.240 RESID 64 (L): H 6.396 6.396 7.926 -1.530 RESID 65 (G): N 108.957 108.957 106.522 2.435 RESID 65 (G): CA 43.178 43.178 43.724 -0.546 RESID 65 (G): H 8.084 8.084 7.871 0.213 RESID 66 (P): HA 4.411 4.411 4.316 0.095 RESID 66 (P): CA 64.995 64.995 64.788 0.207 RESID 66 (P): CB 31.791 31.791 32.256 -0.465 RESID 67 (L): N 114.479 114.479 119.902 -5.423 RESID 67 (L): HA 5.467 5.467 4.935 0.532 RESID 67 (L): CA 52.893 52.893 54.033 -1.140 RESID 67 (L): CB 40.438 40.438 40.474 -0.036 RESID 67 (L): H 7.484 7.484 7.839 -0.355 RESID 68 (G): N 108.957 108.957 110.435 -1.478 RESID 68 (G): CA 49.507 49.507 47.599 1.908 RESID 68 (G): H 7.659 7.659 8.234 -0.575 RESID 69 (K): N 124.459 124.459 121.565 2.894 RESID 69 (K): HA 4.046 4.046 4.068 -0.022 RESID 69 (K): CA 61.036 61.036 59.090 1.946 RESID 69 (K): CB 31.592 31.592 32.009 -0.417 RESID 69 (K): H 9.149 9.149 8.259 0.890 RESID 70 (D): N 122.631 122.631 117.857 4.774 RESID 70 (D): HA 4.715 4.715 4.543 0.172 RESID 70 (D): CA 57.895 57.895 57.880 0.015 RESID 70 (D): CB 42.157 42.157 40.553 1.604 RESID 70 (D): H 8.519 8.519 8.275 0.244 RESID 71 (L): N 119.276 119.276 120.227 -0.951 RESID 71 (L): HA 4.237 4.237 3.876 0.361 RESID 71 (L): CA 57.277 57.277 58.086 -0.808 RESID 71 (L): CB 43.077 43.077 41.547 1.530 RESID 71 (L): H 9.421 9.421 8.090 1.331 RESID 72 (T): N 119.204 119.204 112.139 7.065 RESID 72 (T): HA 4.033 4.033 4.306 -0.273 RESID 72 (T): CA 67.403 67.403 65.683 1.720 RESID 72 (T): CB 68.170 68.170 68.478 -0.308 RESID 72 (T): H 7.762 7.762 8.198 -0.436 RESID 73 (Q): N 125.845 125.845 119.654 6.191 RESID 73 (Q): HA 3.663 3.663 4.190 -0.527 RESID 73 (Q): CA 59.403 59.403 56.665 2.738 RESID 73 (Q): CB 25.559 25.559 28.960 -3.401 RESID 73 (Q): H 7.822 7.822 7.471 0.351 RESID 74 (A): N 123.013 123.013 123.372 -0.359 RESID 74 (A): HA 4.133 4.133 4.169 -0.036 RESID 74 (A): CA 54.904 54.904 54.658 0.246 RESID 74 (A): CB 19.150 19.150 18.488 0.661 RESID 74 (A): H 8.966 8.966 7.597 1.369 RESID 75 (W): N 120.717 120.717 120.399 0.318 RESID 75 (W): HA 4.899 4.899 4.276 0.623 RESID 75 (W): CA 59.072 59.072 60.386 -1.314 RESID 75 (W): CB 29.591 29.591 29.345 0.246 RESID 75 (W): H 8.932 8.932 8.209 0.723 RESID 76 (A): N 119.394 119.394 120.870 -1.476 RESID 76 (A): HA 3.975 3.975 3.877 0.098 RESID 76 (A): CA 54.878 54.878 54.955 -0.077 RESID 76 (A): CB 20.165 20.165 17.896 2.269 RESID 76 (A): H 7.650 7.650 8.537 -0.887 RESID 77 (V): N 119.658 119.658 120.118 -0.460 RESID 77 (V): HA 3.224 3.224 3.532 -0.308 RESID 77 (V): CA 66.908 66.908 66.815 0.093 RESID 77 (V): CB 30.117 30.117 31.315 -1.198 RESID 77 (V): H 8.074 8.074 7.461 0.613 RESID 78 (A): N 121.951 121.951 122.490 -0.539 RESID 78 (A): HA 4.024 4.024 4.048 -0.024 RESID 78 (A): CA 54.841 54.841 55.242 -0.401 RESID 78 (A): CB 17.499 17.499 17.920 -0.421 RESID 78 (A): H 8.421 8.421 7.658 0.763 RESID 79 (I): N 118.384 118.384 118.137 0.247 RESID 79 (I): HA 3.616 3.616 3.515 0.101 RESID 79 (I): CA 63.984 63.984 64.531 -0.547 RESID 79 (I): CB 38.196 38.196 37.705 0.491 RESID 79 (I): H 8.122 8.122 8.178 -0.056 RESID 80 (A): N 124.708 124.708 121.178 3.530 RESID 80 (A): HA 3.978 3.978 4.113 -0.135 RESID 80 (A): CA 54.915 54.915 54.593 0.322 RESID 80 (A): CB 18.105 18.105 19.018 -0.913 RESID 80 (A): H 8.694 8.694 7.654 1.040 RESID 81 (L): N 114.303 114.303 116.324 -2.021 RESID 81 (L): HA 4.380 4.380 4.444 -0.064 RESID 81 (L): CA 54.582 54.582 54.828 -0.246 RESID 81 (L): CB 43.212 43.212 42.679 0.533 RESID 81 (L): H 8.469 8.469 7.971 0.498 RESID 82 (G): N 112.196 112.196 109.121 3.075 RESID 82 (G): CA 46.958 46.958 45.811 1.147 RESID 82 (G): H 7.955 7.955 7.874 0.081 RESID 83 (V): N 109.426 109.426 113.913 -4.487 RESID 83 (V): HA 4.921 4.921 4.424 0.497 RESID 83 (V): CA 59.182 59.182 60.740 -1.558 RESID 83 (V): CB 31.441 31.441 32.747 -1.306 RESID 83 (V): H 8.267 8.267 7.893 0.374 RESID 84 (E): N 127.081 127.081 123.770 3.311 RESID 84 (E): HA 3.584 3.584 3.680 -0.096 RESID 84 (E): CA 61.356 61.356 60.170 1.186 RESID 84 (E): CB 28.970 28.970 28.587 0.383 RESID 84 (E): H 10.566 10.566 8.601 1.965 RESID 85 (D): N 117.467 117.467 116.197 1.270 RESID 85 (D): HA 4.587 4.587 4.546 0.041 RESID 85 (D): CA 56.279 56.279 55.731 0.548 RESID 85 (D): CB 39.732 39.732 40.309 -0.577 RESID 85 (D): H 8.946 8.946 8.741 0.205 RESID 86 (K): N 119.121 119.121 116.305 2.816 RESID 86 (K): HA 4.419 4.419 4.339 0.080 RESID 86 (K): CA 57.179 57.179 56.855 0.324 RESID 86 (K): CB 33.426 33.426 33.487 -0.061 RESID 86 (K): H 7.745 7.745 7.840 -0.095 RESID 87 (I): N 108.193 108.193 111.502 -3.309 RESID 87 (I): HA 4.238 4.238 4.525 -0.287 RESID 87 (I): CA 59.320 59.320 60.878 -1.558 RESID 87 (I): CB 40.000 40.000 39.232 0.768 RESID 87 (I): H 7.343 7.343 7.733 -0.390 RESID 88 (T): N 119.455 119.455 118.658 0.797 RESID 88 (T): HA 4.053 4.053 4.309 -0.256 RESID 88 (T): CA 69.780 69.780 67.106 2.674 RESID 88 (T): CB 68.491 68.491 68.474 0.017 RESID 88 (T): H 7.746 7.746 7.916 -0.170 RESID 89 (A): N 123.122 123.122 123.688 -0.566 RESID 89 (A): HA 4.600 4.600 4.755 -0.155 RESID 89 (A): CA 57.291 57.291 56.251 1.040 RESID 89 (A): CB 15.197 15.197 16.891 -1.694 RESID 89 (A): H 9.125 9.125 8.756 0.369 RESID 90 (P): HA 4.416 4.416 4.445 -0.029 RESID 90 (P): CA 65.221 65.221 64.971 0.250 RESID 90 (P): CB 31.411 31.411 31.396 0.015 RESID 91 (M): N 119.468 119.468 119.258 0.210 RESID 91 (M): HA 4.370 4.370 4.123 0.247 RESID 91 (M): CA 56.901 56.901 58.348 -1.447 RESID 91 (M): CB 30.059 30.059 32.011 -1.952 RESID 91 (M): H 8.176 8.176 7.532 0.644 RESID 92 (F): N 120.720 120.720 117.771 2.949 RESID 92 (F): HA 4.518 4.518 4.391 0.127 RESID 92 (F): CA 63.883 63.883 61.761 2.122 RESID 92 (F): CB 39.324 39.324 38.679 0.645 RESID 92 (F): H 8.650 8.650 8.099 0.551 RESID 93 (E): N 117.705 117.705 120.720 -3.015 RESID 93 (E): HA 4.066 4.066 4.092 -0.026 RESID 93 (E): CA 59.403 59.403 59.886 -0.483 RESID 93 (E): CB 29.642 29.642 29.629 0.013 RESID 93 (E): H 8.240 8.240 8.204 0.036 RESID 94 (A): N 123.067 123.067 120.044 3.023 RESID 94 (A): HA 4.451 4.451 4.360 0.091 RESID 94 (A): CA 53.995 53.995 54.637 -0.642 RESID 94 (A): CB 19.003 19.003 18.819 0.184 RESID 94 (A): H 8.431 8.431 8.180 0.251 RESID 95 (V): N 115.582 115.582 115.632 -0.050 RESID 95 (V): HA 3.722 3.722 3.913 -0.191 RESID 95 (V): CA 65.804 65.804 63.987 1.817 RESID 95 (V): CB 31.739 31.739 33.049 -1.310 RESID 95 (V): H 8.467 8.467 7.701 0.766 RESID 96 (Q): N 113.295 113.295 118.040 -4.745 RESID 96 (Q): HA 4.551 4.551 4.432 0.119 RESID 96 (Q): CA 58.226 58.226 57.224 1.002 RESID 96 (Q): CB 30.679 30.679 31.103 -0.424 RESID 96 (Q): H 8.184 8.184 8.471 -0.287 RESID 97 (K): N 118.621 118.621 120.247 -1.626 RESID 97 (K): HA 4.687 4.687 4.229 0.458 RESID 97 (K): CA 57.159 57.159 58.864 -1.705 RESID 97 (K): CB 32.542 32.542 33.290 -0.748 RESID 97 (K): H 8.231 8.231 7.946 0.285 RESID 98 (T): N 110.486 110.486 110.428 0.058 RESID 98 (T): HA 4.285 4.285 4.444 -0.159 RESID 98 (T): CA 62.420 62.420 61.773 0.647 RESID 98 (T): CB 68.343 68.343 70.088 -1.744 RESID 98 (T): H 8.612 8.612 8.160 0.452 RESID 99 (Q): N 115.751 115.751 117.092 -1.341 RESID 99 (Q): HA 4.185 4.185 4.132 0.053 RESID 99 (Q): CA 56.986 56.986 56.967 0.019 RESID 99 (Q): CB 25.623 25.623 26.835 -1.212 RESID 99 (Q): H 6.979 6.979 7.734 -0.755 RESID 100 (T): N 108.660 108.660 112.159 -3.499 RESID 100 (T): HA 4.350 4.350 4.112 0.238 RESID 100 (T): CA 61.035 61.035 64.584 -3.549 RESID 100 (T): CB 68.306 68.306 69.044 -0.738 RESID 100 (T): H 8.362 8.362 8.181 0.181 RESID 101 (V): N 121.417 121.417 122.164 -0.747 RESID 101 (V): HA 4.193 4.193 3.774 0.419 RESID 101 (V): CA 61.967 61.967 64.418 -2.451 RESID 101 (V): CB 31.349 31.349 30.546 0.803 RESID 101 (V): H 7.376 7.376 7.809 -0.433 RESID 102 (Q): N 127.472 127.472 126.204 1.268 RESID 102 (Q): HA 4.564 4.564 4.580 -0.016 RESID 102 (Q): CA 55.116 55.116 55.836 -0.720 RESID 102 (Q): CB 30.768 30.768 31.810 -1.042 RESID 102 (Q): H 9.583 9.583 8.667 0.916 RESID 103 (S): N 116.698 116.698 112.684 4.014 RESID 103 (S): HA 4.883 4.883 4.795 0.088 RESID 103 (S): CA 56.423 56.423 56.624 -0.201 RESID 103 (S): CB 66.834 66.834 65.497 1.337 RESID 103 (S): H 8.539 8.539 8.496 0.043 RESID 104 (V): N 120.375 120.375 122.405 -2.030 RESID 104 (V): HA 3.740 3.740 3.584 0.156 RESID 104 (V): CA 65.756 65.756 66.975 -1.219 RESID 104 (V): CB 30.929 30.929 31.629 -0.700 RESID 104 (V): H 8.929 8.929 8.883 0.046 RESID 105 (A): N 125.255 125.255 121.288 3.967 RESID 105 (A): HA 4.000 4.000 3.894 0.106 RESID 105 (A): CA 54.906 54.906 55.004 -0.098 RESID 105 (A): CB 18.053 18.053 17.562 0.491 RESID 105 (A): H 8.099 8.099 8.413 -0.314 RESID 106 (D): N 118.317 118.317 117.956 0.361 RESID 106 (D): HA 4.375 4.375 4.455 -0.080 RESID 106 (D): CA 56.664 56.664 57.064 -0.400 RESID 106 (D): CB 42.767 42.767 41.197 1.570 RESID 106 (D): H 7.603 7.603 8.181 -0.578 RESID 107 (I): N 120.210 120.210 119.674 0.536 RESID 107 (I): HA 3.331 3.331 3.833 -0.502 RESID 107 (I): CA 65.609 65.609 64.584 1.025 RESID 107 (I): CB 37.890 37.890 37.897 -0.007 RESID 107 (I): H 7.342 7.342 7.160 0.182 RESID 108 (R): N 119.234 119.234 118.721 0.513 RESID 108 (R): HA 2.797 2.797 3.636 -0.839 RESID 108 (R): CA 58.656 58.656 57.857 0.799 RESID 108 (R): CB 29.842 29.842 28.329 1.513 RESID 108 (R): H 6.677 6.677 8.369 -1.692 RESID 109 (K): N 117.662 117.662 120.239 -2.577 RESID 109 (K): HA 3.846 3.846 3.985 -0.139 RESID 109 (K): CA 59.219 59.219 59.697 -0.478 RESID 109 (K): CB 31.974 31.974 32.156 -0.182 RESID 109 (K): H 7.164 7.164 7.400 -0.236 RESID 110 (V): N 118.257 118.257 119.063 -0.806 RESID 110 (V): HA 3.641 3.641 3.926 -0.285 RESID 110 (V): CA 66.062 66.062 65.818 0.244 RESID 110 (V): CB 31.224 31.224 30.953 0.271 RESID 110 (V): H 7.269 7.269 7.614 -0.345 RESID 111 (F): N 118.699 118.699 118.500 0.199 RESID 111 (F): HA 3.910 3.910 4.156 -0.246 RESID 111 (F): CA 61.480 61.480 62.438 -0.958 RESID 111 (F): CB 38.423 38.423 38.078 0.345 RESID 111 (F): H 7.411 7.411 7.710 -0.299 RESID 112 (V): N 121.527 121.527 119.561 1.966 RESID 112 (V): HA 4.611 4.611 3.969 0.642 RESID 112 (V): CA 64.719 64.719 65.421 -0.702 RESID 112 (V): CB 31.371 31.371 31.276 0.094 RESID 112 (V): H 8.424 8.424 7.639 0.785 RESID 113 (D): N 124.032 124.032 121.501 2.531 RESID 113 (D): HA 4.447 4.447 4.338 0.109 RESID 113 (D): CA 56.678 56.678 57.155 -0.477 RESID 113 (D): CB 39.280 39.280 40.242 -0.962 RESID 113 (D): H 9.048 9.048 8.492 0.556 RESID 114 (A): N 121.399 121.399 119.509 1.890 RESID 114 (A): HA 4.467 4.467 4.227 0.240 RESID 114 (A): CA 51.878 51.878 52.785 -0.907 RESID 114 (A): CB 18.613 18.613 19.644 -1.031 RESID 114 (A): H 7.505 7.505 7.780 -0.275 RESID 115 (G): N 105.755 105.755 106.457 -0.702 RESID 115 (G): CA 45.103 45.103 44.578 0.526 RESID 115 (G): H 7.895 7.895 7.621 0.274 RESID 116 (V): N 124.542 124.542 119.384 5.158 RESID 116 (V): HA 4.020 4.020 4.264 -0.244 RESID 116 (V): CA 61.601 61.601 60.852 0.749 RESID 116 (V): CB 31.739 31.739 34.587 -2.848 RESID 116 (V): H 8.095 8.095 7.566 0.529 RESID 117 (K): N 128.363 128.363 127.271 1.092 RESID 117 (K): HA 4.183 4.183 4.319 -0.136 RESID 117 (K): CA 57.085 57.085 56.776 0.309 RESID 117 (K): CB 31.812 31.812 32.622 -0.810 RESID 117 (K): H 9.102 9.102 8.970 0.132 RESID 118 (G): N 116.049 116.049 113.638 2.411 RESID 118 (G): CA 47.668 47.668 46.819 0.849 RESID 118 (G): H 9.300 9.300 9.117 0.183 RESID 119 (E): N 118.512 118.512 119.736 -1.224 RESID 119 (E): HA 4.226 4.226 4.167 0.059 RESID 119 (E): CA 59.523 59.523 59.014 0.509 RESID 119 (E): CB 28.813 28.813 29.360 -0.547 RESID 119 (E): H 9.501 9.501 8.759 0.742 RESID 120 (D): N 121.262 121.262 120.348 0.914 RESID 120 (D): HA 4.579 4.579 4.550 0.029 RESID 120 (D): CA 56.559 56.559 56.709 -0.151 RESID 120 (D): CB 39.632 39.632 41.384 -1.752 RESID 120 (D): H 7.088 7.088 7.748 -0.660 RESID 121 (Y): N 123.619 123.619 122.071 1.548 RESID 121 (Y): HA 3.722 3.722 4.108 -0.386 RESID 121 (Y): CA 62.151 62.151 62.188 -0.037 RESID 121 (Y): CB 38.002 38.002 38.654 -0.652 RESID 121 (Y): H 7.986 7.986 8.236 -0.250 RESID 122 (D): N 119.702 119.702 118.842 0.860 RESID 122 (D): HA 4.254 4.254 4.390 -0.136 RESID 122 (D): CA 57.122 57.122 56.697 0.426 RESID 122 (D): CB 39.611 39.611 40.902 -1.291 RESID 122 (D): H 8.812 8.812 7.941 0.871 RESID 123 (A): N 121.138 121.138 121.075 0.063 RESID 123 (A): HA 4.226 4.226 4.297 -0.071 RESID 123 (A): CA 54.230 54.230 54.581 -0.351 RESID 123 (A): CB 18.126 18.126 18.990 -0.864 RESID 123 (A): H 7.696 7.696 8.003 -0.307 RESID 124 (A): N 120.299 120.299 122.144 -1.845 RESID 124 (A): HA 4.106 4.106 4.107 -0.001 RESID 124 (A): CA 54.326 54.326 54.528 -0.202 RESID 124 (A): CB 18.565 18.565 18.148 0.417 RESID 124 (A): H 7.935 7.935 7.908 0.027 RESID 125 (W): N 121.357 121.357 119.926 1.431 RESID 125 (W): HA 3.476 3.476 4.191 -0.715 RESID 125 (W): CA 61.463 61.463 60.414 1.049 RESID 125 (W): CB 28.377 28.377 29.384 -1.007 RESID 125 (W): H 8.948 8.948 8.432 0.516 RESID 126 (N): N 110.817 110.817 112.497 -1.680 RESID 126 (N): HA 4.843 4.843 4.703 0.140 RESID 126 (N): CA 52.522 52.522 52.722 -0.200 RESID 126 (N): CB 40.070 40.070 39.329 0.741 RESID 126 (N): H 7.024 7.024 7.879 -0.855 RESID 127 (S): N 116.650 116.650 115.422 1.228 RESID 127 (S): HA 4.472 4.472 4.469 0.003 RESID 127 (S): CA 58.535 58.535 57.655 0.880 RESID 127 (S): CB 65.513 65.513 65.110 0.403 RESID 127 (S): H 7.831 7.831 7.768 0.063 RESID 128 (F): HA 4.278 4.278 4.244 0.034 RESID 128 (F): CA 61.055 61.055 61.103 -0.048 RESID 128 (F): CB 38.368 38.368 39.178 -0.810 RESID 129 (V): N 120.058 120.058 118.500 1.558 RESID 129 (V): HA 3.714 3.714 3.710 0.004 RESID 129 (V): CA 65.672 65.672 67.117 -1.445 RESID 129 (V): CB 31.778 31.778 31.058 0.720 RESID 129 (V): H 8.340 8.340 7.939 0.401 RESID 130 (V): N 122.552 122.552 119.489 3.063 RESID 130 (V): HA 3.511 3.511 3.649 -0.138 RESID 130 (V): CA 66.834 66.834 66.404 0.430 RESID 130 (V): CB 31.224 31.224 31.258 -0.034 RESID 130 (V): H 7.163 7.163 7.653 -0.490 RESID 131 (K): N 122.079 122.079 120.078 2.001 RESID 131 (K): HA 3.756 3.756 3.707 0.050 RESID 131 (K): CA 59.734 59.734 59.249 0.485 RESID 131 (K): CB 31.518 31.518 31.044 0.474 RESID 131 (K): H 7.852 7.852 7.652 0.200 RESID 132 (S): N 115.836 115.836 115.114 0.722 RESID 132 (S): HA 4.155 4.155 4.097 0.058 RESID 132 (S): CA 61.022 61.022 61.708 -0.686 RESID 132 (S): CB 62.309 62.309 62.897 -0.588 RESID 132 (S): H 8.258 8.258 8.053 0.205 RESID 133 (L): N 124.754 124.754 122.095 2.659 RESID 133 (L): HA 4.197 4.197 4.040 0.157 RESID 133 (L): CA 57.564 57.564 57.731 -0.167 RESID 133 (L): CB 44.161 44.161 42.137 2.024 RESID 133 (L): H 8.140 8.140 7.663 0.477 RESID 134 (V): N 123.461 123.461 120.338 3.123 RESID 134 (V): HA 3.281 3.281 3.544 -0.263 RESID 134 (V): CA 68.857 68.857 66.493 2.364 RESID 134 (V): CB 30.856 30.856 31.228 -0.372 RESID 134 (V): H 8.718 8.718 8.376 0.342 RESID 135 (A): N 121.739 121.739 121.068 0.671 RESID 135 (A): HA 4.164 4.164 4.104 0.060 RESID 135 (A): CA 54.929 54.929 54.826 0.103 RESID 135 (A): CB 17.426 17.426 18.136 -0.710 RESID 135 (A): H 7.513 7.513 8.195 -0.682 RESID 136 (Q): N 119.033 119.033 117.704 1.329 RESID 136 (Q): HA 4.076 4.076 3.879 0.197 RESID 136 (Q): CA 59.109 59.109 59.187 -0.078 RESID 136 (Q): CB 29.085 29.085 28.582 0.503 RESID 136 (Q): H 8.473 8.473 8.180 0.293 RESID 137 (Q): N 119.734 119.734 117.536 2.198 RESID 137 (Q): HA 3.512 3.512 4.205 -0.693 RESID 137 (Q): CA 59.882 59.882 58.347 1.535 RESID 137 (Q): CB 30.843 30.843 27.644 3.199 RESID 137 (Q): H 7.995 7.995 7.762 0.233 RESID 138 (E): N 121.309 121.309 120.677 0.632 RESID 138 (E): HA 3.935 3.935 4.042 -0.107 RESID 138 (E): CA 58.977 58.977 58.648 0.329 RESID 138 (E): CB 28.965 28.965 29.127 -0.162 RESID 138 (E): H 8.291 8.291 8.276 0.015 RESID 139 (K): N 122.121 122.121 119.162 2.959 RESID 139 (K): HA 4.117 4.117 4.143 -0.026 RESID 139 (K): CA 58.924 58.924 58.769 0.155 RESID 139 (K): CB 32.592 32.592 33.112 -0.520 RESID 139 (K): H 8.603 8.603 7.739 0.864 RESID 140 (A): N 120.286 120.286 119.932 0.354 RESID 140 (A): HA 4.410 4.410 4.190 0.220 RESID 140 (A): CA 55.063 55.063 54.281 0.782 RESID 140 (A): CB 18.446 18.446 18.981 -0.535 RESID 140 (A): H 8.140 8.140 7.890 0.250 RESID 141 (A): N 116.994 116.994 115.407 1.587 RESID 141 (A): HA 3.648 3.648 4.862 -1.214 RESID 141 (A): CA 54.515 54.515 51.499 3.016 RESID 141 (A): CB 18.001 18.001 20.196 -2.195 RESID 141 (A): H 7.251 7.251 8.041 -0.790 RESID 142 (A): N 121.272 121.272 119.386 1.886 RESID 142 (A): HA 4.184 4.184 4.754 -0.570 RESID 142 (A): CA 54.657 54.657 51.713 2.944 RESID 142 (A): CB 18.217 18.217 19.952 -1.735 RESID 142 (A): H 7.940 7.940 7.576 0.364 RESID 143 (D): N 121.599 121.599 121.578 0.021 RESID 143 (D): HA 4.336 4.336 4.429 -0.093 RESID 143 (D): CA 56.975 56.975 56.508 0.467 RESID 143 (D): CB 40.035 40.035 41.530 -1.495 RESID 143 (D): H 9.272 9.272 8.304 0.968 RESID 144 (L): HA 4.111 4.111 4.610 -0.499 RESID 144 (L): CA 54.547 54.547 55.845 -1.298 RESID 144 (L): CB 41.055 41.055 40.784 0.271 RESID 145 (Q): N 116.940 116.940 118.732 -1.792 RESID 145 (Q): HA 3.752 3.752 4.466 -0.714 RESID 145 (Q): CA 55.823 55.823 56.315 -0.492 RESID 145 (Q): CB 26.132 26.132 29.771 -3.639 RESID 145 (Q): H 7.750 7.750 8.163 -0.413 RESID 146 (L): N 119.399 119.399 123.246 -3.847 RESID 146 (L): HA 3.886 3.886 4.720 -0.834 RESID 146 (L): CA 56.313 56.313 54.634 1.679 RESID 146 (L): CB 43.142 43.142 42.731 0.411 RESID 146 (L): H 7.516 7.516 8.157 -0.641 RESID 147 (Q): N 123.118 123.118 123.601 -0.483 RESID 147 (Q): HA 4.147 4.147 4.899 -0.752 RESID 147 (Q): CA 54.867 54.867 55.667 -0.800 RESID 147 (Q): CB 30.525 30.525 30.905 -0.380 RESID 147 (Q): H 8.895 8.895 8.655 0.240 RESID 148 (G): N 106.555 106.555 108.492 -1.937 RESID 148 (G): CA 45.104 45.104 44.855 0.249 RESID 148 (G): H 7.275 7.275 8.343 -1.068 RESID 149 (V): N 110.030 110.030 118.214 -8.184 RESID 149 (V): HA 4.471 4.471 4.047 0.424 RESID 149 (V): CA 57.637 57.637 58.784 -1.147 RESID 149 (V): CB 34.682 34.682 31.178 3.504 RESID 149 (V): H 8.267 8.267 7.470 0.797 RESID 150 (P): HA 4.810 4.810 4.566 0.244 RESID 150 (P): CA 62.144 62.144 62.326 -0.182 RESID 150 (P): CB 34.926 34.926 31.597 3.329 RESID 151 (A): N 123.567 123.567 129.880 -6.313 RESID 151 (A): HA 4.885 4.885 4.485 0.400 RESID 151 (A): CA 51.625 51.625 51.383 0.242 RESID 151 (A): CB 24.847 24.847 20.797 4.050 RESID 151 (A): H 8.249 8.249 8.282 -0.033 RESID 152 (M): N 121.866 121.866 122.700 -0.834 RESID 152 (M): HA 5.724 5.724 4.839 0.885 RESID 152 (M): CA 55.487 55.487 53.261 2.225 RESID 152 (M): CB 36.830 36.830 32.376 4.454 RESID 152 (M): H 8.610 8.610 8.672 -0.062 RESID 153 (Y): N 124.782 124.782 123.115 1.667 RESID 153 (Y): HA 5.754 5.754 4.866 0.888 RESID 153 (Y): CA 56.208 56.208 59.635 -3.427 RESID 153 (Y): CB 42.990 42.990 39.316 3.674 RESID 153 (Y): H 9.685 9.685 8.294 1.391 RESID 154 (V): N 121.914 121.914 116.775 5.139 RESID 154 (V): CB 34.660 34.660 33.687 0.973 RESID 154 (V): H 9.441 9.441 8.178 1.262 RESID 155 (N): HA 4.739 4.739 4.819 -0.080 RESID 155 (N): CA 54.473 54.473 53.054 1.419 RESID 155 (N): CB 37.154 37.154 40.044 -2.890 RESID 156 (G): N 106.059 106.059 109.597 -3.538 RESID 156 (G): CA 46.186 46.186 46.551 -0.365 RESID 156 (G): H 9.354 9.354 8.812 0.542 RESID 157 (K): N 114.357 114.357 118.262 -3.905 RESID 157 (K): HA 4.552 4.552 4.336 0.216 RESID 157 (K): CA 56.755 56.755 56.743 0.012 RESID 157 (K): CB 36.788 36.788 33.380 3.408 RESID 157 (K): H 7.877 7.877 7.614 0.263 RESID 158 (Y): N 117.900 117.900 118.162 -0.262 RESID 158 (Y): HA 5.864 5.864 5.540 0.324 RESID 158 (Y): CA 54.856 54.856 54.939 -0.083 RESID 158 (Y): CB 42.879 42.879 40.886 1.993 RESID 158 (Y): H 7.876 7.876 7.644 0.232 RESID 159 (Q): N 125.094 125.094 121.225 3.869 RESID 159 (Q): HA 4.753 4.753 4.909 -0.156 RESID 159 (Q): CA 53.406 53.406 53.727 -0.321 RESID 159 (Q): CB 31.849 31.849 32.931 -1.082 RESID 159 (Q): H 9.701 9.701 8.577 1.124 RESID 160 (L): N 131.941 131.941 125.756 6.185 RESID 160 (L): HA 4.011 4.011 4.230 -0.219 RESID 160 (L): CA 53.995 53.995 55.324 -1.329 RESID 160 (L): CB 40.075 40.075 41.600 -1.525 RESID 160 (L): H 8.551 8.551 8.029 0.522 RESID 161 (N): N 118.639 118.639 121.616 -2.977 RESID 161 (N): HA 5.496 5.496 5.192 0.304 RESID 161 (N): CA 49.769 49.769 49.758 0.011 RESID 161 (N): CB 38.911 38.911 39.386 -0.475 RESID 161 (N): H 8.285 8.285 8.205 0.080 RESID 162 (P): HA 4.789 4.789 4.984 -0.195 RESID 162 (P): CA 64.774 64.774 64.480 0.294 RESID 162 (P): CB 32.178 32.178 32.137 0.041 RESID 163 (Q): N 116.006 116.006 116.545 -0.539 RESID 163 (Q): HA 4.226 4.226 4.628 -0.402 RESID 163 (Q): CA 57.966 57.966 55.384 2.582 RESID 163 (Q): CB 27.976 27.976 30.093 -2.118 RESID 163 (Q): H 8.086 8.086 8.055 0.031 RESID 164 (G): N 107.393 107.393 107.977 -0.584 RESID 164 (G): CA 44.603 44.603 45.421 -0.818 RESID 164 (G): H 8.030 8.030 7.935 0.095 RESID 165 (M): N 119.802 119.802 117.275 2.527 RESID 165 (M): HA 4.636 4.636 4.734 -0.098 RESID 165 (M): CA 54.567 54.567 54.965 -0.398 RESID 165 (M): CB 34.464 34.464 36.909 -2.445 RESID 165 (M): H 7.451 7.451 7.721 -0.270 RESID 166 (D): N 121.681 121.681 122.084 -0.403 RESID 166 (D): HA 4.633 4.633 4.772 -0.139 RESID 166 (D): CA 54.181 54.181 54.007 0.174 RESID 166 (D): CB 40.653 40.653 39.777 0.876 RESID 166 (D): H 8.694 8.694 8.892 -0.198 RESID 167 (T): N 112.609 112.609 115.054 -2.445 RESID 167 (T): HA 4.224 4.224 4.282 -0.058 RESID 167 (T): CA 60.340 60.340 63.006 -2.666 RESID 167 (T): CB 68.416 68.416 67.993 0.423 RESID 167 (T): H 7.860 7.860 8.008 -0.148 RESID 168 (S): N 118.936 118.936 117.025 1.911 RESID 168 (S): HA 4.158 4.158 4.452 -0.294 RESID 168 (S): CA 60.874 60.874 60.014 0.860 RESID 168 (S): CB 63.123 63.123 64.133 -1.010 RESID 168 (S): H 8.739 8.739 8.284 0.455 RESID 169 (N): N 117.875 117.875 118.062 -0.187 RESID 169 (N): HA 4.773 4.773 4.973 -0.200 RESID 169 (N): CA 52.348 52.348 53.154 -0.806 RESID 169 (N): CB 40.692 40.692 41.114 -0.422 RESID 169 (N): H 7.341 7.341 7.682 -0.341 RESID 170 (M): N 123.431 123.431 116.990 6.441 RESID 170 (M): HA 4.600 4.600 3.906 0.694 RESID 170 (M): CA 57.233 57.233 58.757 -1.524 RESID 170 (M): CB 32.751 32.751 30.026 2.725 RESID 170 (M): H 9.186 9.186 8.431 0.755 RESID 171 (D): N 120.825 120.825 119.857 0.968 RESID 171 (D): HA 4.493 4.493 4.358 0.135 RESID 171 (D): CA 57.506 57.506 57.714 -0.208 RESID 171 (D): CB 39.788 39.788 41.502 -1.714 RESID 171 (D): H 8.232 8.232 8.120 0.112 RESID 172 (V): N 122.666 122.666 117.618 5.048 RESID 172 (V): HA 3.778 3.778 3.798 -0.020 RESID 172 (V): CA 65.539 65.539 65.307 0.232 RESID 172 (V): CB 31.855 31.855 31.737 0.118 RESID 172 (V): H 7.872 7.872 7.971 -0.099 RESID 173 (F): N 121.872 121.872 121.894 -0.022 RESID 173 (F): HA 4.380 4.380 4.135 0.245 RESID 173 (F): CA 61.464 61.464 62.023 -0.559 RESID 173 (F): CB 39.274 39.274 39.236 0.038 RESID 173 (F): H 8.250 8.250 7.558 0.692 RESID 174 (V): N 117.535 117.535 119.285 -1.750 RESID 174 (V): HA 3.043 3.043 3.315 -0.272 RESID 174 (V): CA 66.903 66.903 66.122 0.781 RESID 174 (V): CB 31.371 31.371 31.335 0.036 RESID 174 (V): H 8.138 8.138 7.839 0.299 RESID 175 (A): N 121.129 121.129 122.725 -1.596 RESID 175 (A): HA 4.126 4.126 3.879 0.247 RESID 175 (A): CA 54.768 54.768 55.282 -0.514 RESID 175 (A): CB 18.015 18.015 18.239 -0.224 RESID 175 (A): H 7.396 7.396 7.977 -0.581 RESID 176 (Q): N 120.043 120.043 117.378 2.665 RESID 176 (Q): HA 4.079 4.079 3.988 0.091 RESID 176 (Q): CA 58.962 58.962 58.372 0.590 RESID 176 (Q): CB 28.049 28.049 28.944 -0.895 RESID 176 (Q): H 8.721 8.721 7.592 1.129 RESID 177 (Y): N 127.981 127.981 123.131 4.850 RESID 177 (Y): HA 3.591 3.591 3.966 -0.375 RESID 177 (Y): CA 61.562 61.562 61.370 0.192 RESID 177 (Y): CB 37.978 37.978 38.070 -0.092 RESID 177 (Y): H 9.002 9.002 8.266 0.736 RESID 178 (A): N 119.796 119.796 119.262 0.534 RESID 178 (A): HA 4.030 4.030 3.985 0.045 RESID 178 (A): CA 55.405 55.405 55.047 0.358 RESID 178 (A): CB 17.969 17.969 17.922 0.047 RESID 178 (A): H 8.392 8.392 8.463 -0.071 RESID 179 (D): N 117.823 117.823 118.130 -0.307 RESID 179 (D): HA 4.419 4.419 4.366 0.053 RESID 179 (D): CA 57.296 57.296 56.927 0.369 RESID 179 (D): CB 41.803 41.803 40.625 1.178 RESID 179 (D): H 8.379 8.379 7.597 0.782 RESID 180 (T): N 117.846 117.846 117.135 0.711 RESID 180 (T): HA 4.179 4.179 3.871 0.308 RESID 180 (T): CA 67.378 67.378 66.546 0.832 RESID 180 (T): CB 67.733 67.733 68.397 -0.664 RESID 180 (T): H 8.255 8.255 7.977 0.278 RESID 181 (V): N 120.101 120.101 119.931 0.170 RESID 181 (V): HA 3.181 3.181 3.513 -0.332 RESID 181 (V): CA 67.780 67.780 66.410 1.370 RESID 181 (V): CB 30.931 30.931 30.882 0.049 RESID 181 (V): H 7.772 7.772 8.029 -0.257 RESID 182 (K): N 119.144 119.144 118.697 0.447 RESID 182 (K): HA 3.630 3.630 3.991 -0.361 RESID 182 (K): CA 60.361 60.361 59.045 1.316 RESID 182 (K): CB 32.280 32.280 31.771 0.509 RESID 182 (K): H 7.758 7.758 7.494 0.264 RESID 183 (Q): N 116.269 116.269 119.206 -2.937 RESID 183 (Q): HA 3.985 3.985 4.034 -0.049 RESID 183 (Q): CA 59.283 59.283 58.691 0.592 RESID 183 (Q): CB 29.323 29.323 28.674 0.649 RESID 183 (Q): H 8.114 8.114 7.986 0.128 RESID 184 (L): N 119.688 119.688 119.026 0.662 RESID 184 (L): HA 3.635 3.635 3.961 -0.326 RESID 184 (L): CA 57.041 57.041 56.350 0.691 RESID 184 (L): CB 42.060 42.060 41.709 0.351 RESID 184 (L): H 8.000 8.000 7.471 0.529 RESID 185 (V): N 121.017 121.017 116.973 4.044 RESID 185 (V): HA 3.512 3.512 3.843 -0.331 RESID 185 (V): CA 65.742 65.742 65.315 0.427 RESID 185 (V): CB 31.564 31.564 31.656 -0.092 RESID 185 (V): H 8.494 8.494 7.609 0.885 RESID 186 (E): N 117.535 117.535 117.475 0.060 RESID 186 (E): HA 4.120 4.120 4.368 -0.248 RESID 186 (E): CA 57.159 57.159 56.641 0.518 RESID 186 (E): CB 29.789 29.789 30.034 -0.245 RESID 186 (E): H 7.541 7.541 7.600 -0.059 RESID 187 (K): N 121.929 121.929 120.879 1.050 RESID 187 (K): HA 4.126 4.126 4.475 -0.349 RESID 187 (K): CA 57.748 57.748 55.055 2.693 RESID 187 (K): CB 32.718 32.718 32.309 0.409 RESID 187 (K): H 7.358 7.358 7.398 -0.040 N HA C CA CB H RESID 1 (A): 5.451 0.320 ----- -1.602 1.392 -0.259 RESID 2 (Q): 4.136 -0.100 ----- 0.204 -1.429 0.291 RESID 3 (I): 0.355 -0.392 ----- 0.906 -0.800 0.235 RESID 4 (T): 1.092 0.040 ----- 0.996 0.360 0.974 RESID 5 (D): 5.944 -0.160 ----- 0.433 0.488 0.145 RESID 6 (G): 5.789 ----- ----- -1.234 ----- 0.115 RESID 7 (K): 1.200 0.280 ----- -0.400 -1.519 0.836 RESID 8 (Q): -0.113 -0.345 ----- 1.688 -3.503 0.852 RESID 9 (Y): -1.428 -0.255 ----- -1.105 -0.025 0.147 RESID 10 (I): 0.944 -0.027 ----- 0.389 0.450 0.161 RESID 11 (T): 8.617 -0.365 ----- 2.538 -1.961 0.921 RESID 12 (L): 5.143 -0.274 ----- 1.120 -0.668 0.261 RESID 13 (D): 1.714 -0.182 ----- -0.313 -0.562 0.068 RESID 14 (K): -0.937 0.048 ----- -1.124 -0.787 -0.406 RESID 15 (P): ----- 0.157 ----- -0.640 1.024 ----- RESID 16 (I): ----- 0.067 ----- -1.260 -3.184 ----- RESID 17 (A): 2.775 -0.049 ----- 0.260 1.242 -0.021 RESID 18 (G): ----- ----- ----- 0.209 ----- ----- RESID 20 (P): ----- 0.021 ----- 0.586 -0.694 ----- RESID 23 (L): ----- 0.341 ----- -0.898 0.148 ----- RESID 24 (E): 7.077 -0.100 ----- -1.932 0.454 0.610 RESID 25 (F): 1.262 0.785 ----- -1.151 2.006 0.314 RESID 26 (F): 4.374 0.344 ----- -1.717 2.759 0.853 RESID 27 (S): -3.508 -0.208 ----- -0.595 -0.386 -1.379 RESID 28 (F): 12.036 0.389 ----- 2.493 -0.076 2.697 RESID 29 (Y): 0.729 -0.197 ----- 0.907 1.249 1.004 RESID 30 (C): 3.154 0.088 ----- -2.220 18.514 -0.192 RESID 31 (P): ----- 0.440 ----- 0.593 -0.035 ----- RESID 32 (H): ----- 0.219 ----- 0.111 2.071 ----- RESID 33 (C): -0.250 0.480 ----- 0.632 7.747 0.335 RESID 34 (Y): 3.187 -0.531 ----- -1.705 -0.550 0.268 RESID 35 (Q): 2.201 -0.196 ----- -0.608 -0.167 -0.456 RESID 36 (F): 4.371 -0.084 ----- 0.086 0.367 0.502 RESID 37 (E): 1.680 0.286 ----- 1.518 -0.280 0.395 RESID 38 (E): -3.218 -0.321 ----- -1.293 -1.708 0.158 RESID 39 (V): -1.260 -0.046 ----- 0.200 -0.856 -0.644 RESID 40 (L): -0.757 0.014 ----- -0.285 1.194 0.238 RESID 41 (H): -3.517 0.348 ----- -1.559 -1.526 -0.856 RESID 42 (V): -0.300 -0.516 ----- 1.468 0.030 0.333 RESID 43 (S): -1.516 0.023 ----- -1.443 -0.430 0.209 RESID 44 (D): 2.149 0.060 ----- -0.330 0.804 -0.488 RESID 45 (N): 0.719 -0.263 ----- 1.392 0.684 0.078 RESID 46 (V): 0.671 -0.231 ----- 0.546 -0.471 0.314 RESID 47 (R): -0.993 -0.103 ----- 0.003 0.413 0.180 RESID 48 (Q): -2.085 -0.052 ----- -0.372 0.283 -0.144 RESID 49 (K): 1.048 -0.137 ----- -0.625 -0.256 -0.535 RESID 50 (L): -2.744 -0.008 ----- -0.661 -0.597 -0.429 RESID 51 (P): ----- -0.025 ----- -0.251 -0.778 ----- RESID 52 (E): 8.665 -0.257 ----- 1.581 -0.227 0.455 RESID 53 (G): 5.088 ----- ----- -0.645 ----- 1.137 RESID 54 (T): -1.413 -0.023 ----- 0.334 0.567 -0.313 RESID 55 (K): 3.275 0.012 ----- 0.342 -0.029 0.586 RESID 56 (M): 2.966 0.483 ----- -0.610 1.238 0.045 RESID 57 (T): 5.473 -0.245 ----- 0.312 0.581 -0.068 RESID 58 (K): 5.774 0.298 ----- -2.416 0.704 0.178 RESID 59 (Y): 2.892 0.677 ----- -5.302 1.228 0.219 RESID 60 (H): 10.084 0.172 ----- 1.408 -1.529 0.851 RESID 61 (V): -0.394 0.138 ----- -1.095 -1.459 -1.531 RESID 62 (E): ----- -0.283 ----- -2.230 -0.649 ----- RESID 63 (F): -3.650 0.404 ----- -2.375 -0.998 -1.893 RESID 64 (L): 1.383 0.101 ----- -0.302 -0.240 -1.530 RESID 65 (G): 2.435 ----- ----- -0.546 ----- 0.213 RESID 66 (P): ----- 0.095 ----- 0.207 -0.465 ----- RESID 67 (L): -5.423 0.532 ----- -1.140 -0.036 -0.355 RESID 68 (G): -1.478 ----- ----- 1.908 ----- -0.575 RESID 69 (K): 2.894 -0.022 ----- 1.946 -0.417 0.890 RESID 70 (D): 4.774 0.172 ----- 0.015 1.604 0.244 RESID 71 (L): -0.951 0.361 ----- -0.808 1.530 1.331 RESID 72 (T): 7.065 -0.273 ----- 1.720 -0.308 -0.436 RESID 73 (Q): 6.191 -0.527 ----- 2.738 -3.401 0.351 RESID 74 (A): -0.359 -0.036 ----- 0.246 0.661 1.369 RESID 75 (W): 0.318 0.623 ----- -1.314 0.246 0.723 RESID 76 (A): -1.476 0.098 ----- -0.077 2.269 -0.887 RESID 77 (V): -0.460 -0.308 ----- 0.093 -1.198 0.613 RESID 78 (A): -0.539 -0.024 ----- -0.401 -0.421 0.763 RESID 79 (I): 0.247 0.101 ----- -0.547 0.491 -0.056 RESID 80 (A): 3.530 -0.135 ----- 0.322 -0.913 1.040 RESID 81 (L): -2.021 -0.064 ----- -0.246 0.533 0.498 RESID 82 (G): 3.075 ----- ----- 1.147 ----- 0.081 RESID 83 (V): -4.487 0.497 ----- -1.558 -1.306 0.374 RESID 84 (E): 3.311 -0.096 ----- 1.186 0.383 1.965 RESID 85 (D): 1.270 0.041 ----- 0.548 -0.577 0.205 RESID 86 (K): 2.816 0.080 ----- 0.324 -0.061 -0.095 RESID 87 (I): -3.309 -0.287 ----- -1.558 0.768 -0.390 RESID 88 (T): 0.797 -0.256 ----- 2.674 0.017 -0.170 RESID 89 (A): -0.566 -0.155 ----- 1.040 -1.694 0.369 RESID 90 (P): ----- -0.029 ----- 0.250 0.015 ----- RESID 91 (M): 0.210 0.247 ----- -1.447 -1.952 0.644 RESID 92 (F): 2.949 0.127 ----- 2.122 0.645 0.551 RESID 93 (E): -3.015 -0.026 ----- -0.483 0.013 0.036 RESID 94 (A): 3.023 0.091 ----- -0.642 0.184 0.251 RESID 95 (V): -0.050 -0.191 ----- 1.817 -1.310 0.766 RESID 96 (Q): -4.745 0.119 ----- 1.002 -0.424 -0.287 RESID 97 (K): -1.626 0.458 ----- -1.705 -0.748 0.285 RESID 98 (T): 0.058 -0.159 ----- 0.647 -1.744 0.452 RESID 99 (Q): -1.341 0.053 ----- 0.019 -1.212 -0.755 RESID 100 (T): -3.499 0.238 ----- -3.549 -0.738 0.181 RESID 101 (V): -0.747 0.419 ----- -2.451 0.803 -0.433 RESID 102 (Q): 1.268 -0.016 ----- -0.720 -1.042 0.916 RESID 103 (S): 4.014 0.088 ----- -0.201 1.337 0.043 RESID 104 (V): -2.030 0.156 ----- -1.219 -0.700 0.046 RESID 105 (A): 3.967 0.106 ----- -0.098 0.491 -0.314 RESID 106 (D): 0.361 -0.080 ----- -0.400 1.570 -0.578 RESID 107 (I): 0.536 -0.502 ----- 1.025 -0.007 0.182 RESID 108 (R): 0.513 -0.839 ----- 0.799 1.513 -1.692 RESID 109 (K): -2.577 -0.139 ----- -0.478 -0.182 -0.236 RESID 110 (V): -0.806 -0.285 ----- 0.244 0.271 -0.345 RESID 111 (F): 0.199 -0.246 ----- -0.958 0.345 -0.299 RESID 112 (V): 1.966 0.642 ----- -0.702 0.094 0.785 RESID 113 (D): 2.531 0.109 ----- -0.477 -0.962 0.556 RESID 114 (A): 1.890 0.240 ----- -0.907 -1.031 -0.275 RESID 115 (G): -0.702 ----- ----- 0.526 ----- 0.274 RESID 116 (V): 5.158 -0.244 ----- 0.749 -2.848 0.529 RESID 117 (K): 1.092 -0.136 ----- 0.309 -0.810 0.132 RESID 118 (G): 2.411 ----- ----- 0.849 ----- 0.183 RESID 119 (E): -1.224 0.059 ----- 0.509 -0.547 0.742 RESID 120 (D): 0.914 0.029 ----- -0.151 -1.752 -0.660 RESID 121 (Y): 1.548 -0.386 ----- -0.037 -0.652 -0.250 RESID 122 (D): 0.860 -0.136 ----- 0.426 -1.291 0.871 RESID 123 (A): 0.063 -0.071 ----- -0.351 -0.864 -0.307 RESID 124 (A): -1.845 -0.001 ----- -0.202 0.417 0.027 RESID 125 (W): 1.431 -0.715 ----- 1.049 -1.007 0.516 RESID 126 (N): -1.680 0.140 ----- -0.200 0.741 -0.855 RESID 127 (S): 1.228 0.003 ----- 0.880 0.403 0.063 RESID 128 (F): ----- 0.034 ----- -0.048 -0.810 ----- RESID 129 (V): 1.558 0.004 ----- -1.445 0.720 0.401 RESID 130 (V): 3.063 -0.138 ----- 0.430 -0.034 -0.490 RESID 131 (K): 2.001 0.050 ----- 0.485 0.474 0.200 RESID 132 (S): 0.722 0.058 ----- -0.686 -0.588 0.205 RESID 133 (L): 2.659 0.157 ----- -0.167 2.024 0.477 RESID 134 (V): 3.123 -0.263 ----- 2.364 -0.372 0.342 RESID 135 (A): 0.671 0.060 ----- 0.103 -0.710 -0.682 RESID 136 (Q): 1.329 0.197 ----- -0.078 0.503 0.293 RESID 137 (Q): 2.198 -0.693 ----- 1.535 3.199 0.233 RESID 138 (E): 0.632 -0.107 ----- 0.329 -0.162 0.015 RESID 139 (K): 2.959 -0.026 ----- 0.155 -0.520 0.864 RESID 140 (A): 0.354 0.220 ----- 0.782 -0.535 0.250 RESID 141 (A): 1.587 -1.214 ----- 3.016 -2.195 -0.790 RESID 142 (A): 1.886 -0.570 ----- 2.944 -1.735 0.364 RESID 143 (D): 0.021 -0.093 ----- 0.467 -1.495 0.968 RESID 144 (L): ----- -0.499 ----- -1.298 0.271 ----- RESID 145 (Q): -1.792 -0.714 ----- -0.492 -3.639 -0.413 RESID 146 (L): -3.847 -0.834 ----- 1.679 0.411 -0.641 RESID 147 (Q): -0.483 -0.752 ----- -0.800 -0.380 0.240 RESID 148 (G): -1.937 ----- ----- 0.249 ----- -1.068 RESID 149 (V): -8.184 0.424 ----- -1.147 3.504 0.797 RESID 150 (P): ----- 0.244 ----- -0.182 3.329 ----- RESID 151 (A): -6.313 0.400 ----- 0.242 4.050 -0.033 RESID 152 (M): -0.834 0.885 ----- 2.225 4.454 -0.062 RESID 153 (Y): 1.667 0.888 ----- -3.427 3.674 1.391 RESID 154 (V): 5.139 ----- ----- ----- 0.973 1.262 RESID 155 (N): ----- -0.080 ----- 1.419 -2.890 ----- RESID 156 (G): -3.538 ----- ----- -0.365 ----- 0.542 RESID 157 (K): -3.905 0.216 ----- 0.012 3.408 0.263 RESID 158 (Y): -0.262 0.324 ----- -0.083 1.993 0.232 RESID 159 (Q): 3.869 -0.156 ----- -0.321 -1.082 1.124 RESID 160 (L): 6.185 -0.219 ----- -1.329 -1.525 0.522 RESID 161 (N): -2.977 0.304 ----- 0.011 -0.475 0.080 RESID 162 (P): ----- -0.195 ----- 0.294 0.041 ----- RESID 163 (Q): -0.539 -0.402 ----- 2.582 -2.118 0.031 RESID 164 (G): -0.584 ----- ----- -0.818 ----- 0.095 RESID 165 (M): 2.527 -0.098 ----- -0.398 -2.445 -0.270 RESID 166 (D): -0.403 -0.139 ----- 0.174 0.876 -0.198 RESID 167 (T): -2.445 -0.058 ----- -2.666 0.423 -0.148 RESID 168 (S): 1.911 -0.294 ----- 0.860 -1.010 0.455 RESID 169 (N): -0.187 -0.200 ----- -0.806 -0.422 -0.341 RESID 170 (M): 6.441 0.694 ----- -1.524 2.725 0.755 RESID 171 (D): 0.968 0.135 ----- -0.208 -1.714 0.112 RESID 172 (V): 5.048 -0.020 ----- 0.232 0.118 -0.099 RESID 173 (F): -0.022 0.245 ----- -0.559 0.038 0.692 RESID 174 (V): -1.750 -0.272 ----- 0.781 0.036 0.299 RESID 175 (A): -1.596 0.247 ----- -0.514 -0.224 -0.581 RESID 176 (Q): 2.665 0.091 ----- 0.590 -0.895 1.129 RESID 177 (Y): 4.850 -0.375 ----- 0.192 -0.092 0.736 RESID 178 (A): 0.534 0.045 ----- 0.358 0.047 -0.071 RESID 179 (D): -0.307 0.053 ----- 0.369 1.178 0.782 RESID 180 (T): 0.711 0.308 ----- 0.832 -0.664 0.278 RESID 181 (V): 0.170 -0.332 ----- 1.370 0.049 -0.257 RESID 182 (K): 0.447 -0.361 ----- 1.316 0.509 0.264 RESID 183 (Q): -2.937 -0.049 ----- 0.592 0.649 0.128 RESID 184 (L): 0.662 -0.326 ----- 0.691 0.351 0.529 RESID 185 (V): 4.044 -0.331 ----- 0.427 -0.092 0.885 RESID 186 (E): 0.060 -0.248 ----- 0.518 -0.245 -0.059 RESID 187 (K): 1.050 -0.349 ----- 2.693 0.409 -0.040 DATA CS_STAT_INFO N RMS: 3.213 ppm Count: 168 Average Difference: -0.977 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 195 Average Difference: 0.004 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 184 Average Difference: -0.002 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 2.036 ppm Count: 174 Average Difference: -0.085 +/- 2.040 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 168 Average Difference: -0.164 +/- 0.632 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.322 0.449 RESID 0 (N): CA 53.288 53.288 54.068 -0.780 RESID 0 (N): CB 38.921 38.921 38.444 0.477 RESID 1 (A): N 125.275 125.275 121.315 3.960 RESID 1 (A): HA 4.319 4.319 3.875 0.444 RESID 1 (A): CA 52.033 52.033 53.624 -1.591 RESID 1 (A): CB 19.124 19.124 17.912 1.212 RESID 1 (A): H 8.441 8.441 8.556 -0.115 RESID 2 (Q): N 121.120 121.120 116.681 4.439 RESID 2 (Q): HA 4.479 4.479 4.577 -0.098 RESID 2 (Q): CA 55.413 55.413 54.384 1.029 RESID 2 (Q): CB 29.494 29.494 30.442 -0.948 RESID 2 (Q): H 8.334 8.334 7.698 0.636 RESID 3 (I): N 120.380 120.380 119.362 1.018 RESID 3 (I): HA 4.411 4.411 5.017 -0.606 RESID 3 (I): CA 60.793 60.793 59.373 1.420 RESID 3 (I): CB 39.691 39.691 40.346 -0.655 RESID 3 (I): H 8.197 8.197 8.343 -0.146 RESID 4 (T): N 120.223 120.223 119.523 0.700 RESID 4 (T): HA 4.566 4.566 4.729 -0.163 RESID 4 (T): CA 61.500 61.500 61.359 0.141 RESID 4 (T): CB 71.727 71.727 71.069 0.658 RESID 4 (T): H 9.119 9.119 8.699 0.420 RESID 5 (D): N 128.193 128.193 125.623 2.570 RESID 5 (D): HA 3.146 3.146 3.247 -0.101 RESID 5 (D): CA 55.349 55.349 54.810 0.539 RESID 5 (D): CB 41.001 41.001 39.340 1.661 RESID 5 (D): H 8.510 8.510 8.836 -0.326 RESID 6 (G): N 117.400 117.400 114.270 3.130 RESID 6 (G): CA 44.982 44.982 45.002 -0.020 RESID 6 (G): H 8.608 8.608 8.625 -0.017 RESID 7 (K): N 122.122 122.122 120.419 1.703 RESID 7 (K): HA 4.602 4.602 4.532 0.070 RESID 7 (K): CA 56.664 56.664 56.518 0.146 RESID 7 (K): CB 31.763 31.763 33.678 -1.915 RESID 7 (K): H 8.131 8.131 7.776 0.355 RESID 8 (Q): N 115.920 115.920 116.307 -0.387 RESID 8 (Q): HA 4.129 4.129 4.677 -0.548 RESID 8 (Q): CA 59.067 59.067 57.251 1.816 RESID 8 (Q): CB 27.086 27.086 30.240 -3.154 RESID 8 (Q): H 8.548 8.548 8.197 0.351 RESID 9 (Y): N 112.118 112.118 114.530 -2.412 RESID 9 (Y): HA 5.118 5.118 5.636 -0.518 RESID 9 (Y): CA 54.738 54.738 55.894 -1.156 RESID 9 (Y): CB 41.177 41.177 41.471 -0.294 RESID 9 (Y): H 7.572 7.572 7.354 0.218 RESID 10 (I): N 119.488 119.488 119.481 0.007 RESID 10 (I): HA 4.581 4.581 4.525 0.056 RESID 10 (I): CA 58.998 58.998 58.420 0.578 RESID 10 (I): CB 42.003 42.003 41.445 0.558 RESID 10 (I): H 9.365 9.365 8.820 0.545 RESID 11 (T): N 126.054 126.054 118.160 7.894 RESID 11 (T): HA 4.837 4.837 5.175 -0.338 RESID 11 (T): CA 63.376 63.376 60.758 2.618 RESID 11 (T): CB 68.487 68.487 70.050 -1.563 RESID 11 (T): H 9.153 9.153 8.208 0.945 RESID 12 (L): N 129.370 129.370 124.905 4.465 RESID 12 (L): HA 4.249 4.249 4.442 -0.193 RESID 12 (L): CA 55.286 55.286 55.044 0.242 RESID 12 (L): CB 41.506 41.506 42.661 -1.155 RESID 12 (L): H 8.636 8.636 8.324 0.312 RESID 13 (D): N 122.179 122.179 122.446 -0.267 RESID 13 (D): HA 4.438 4.438 4.499 -0.061 RESID 13 (D): CA 55.724 55.724 55.752 -0.028 RESID 13 (D): CB 40.885 40.885 41.350 -0.465 RESID 13 (D): H 8.494 8.494 8.424 0.070 RESID 14 (K): N 119.361 119.361 119.941 -0.580 RESID 14 (K): HA 4.762 4.762 4.655 0.107 RESID 14 (K): CA 52.487 52.487 53.870 -1.383 RESID 14 (K): CB 32.903 32.903 33.651 -0.748 RESID 14 (K): H 7.714 7.714 8.160 -0.446 RESID 15 (P): HA 4.603 4.603 4.398 0.205 RESID 15 (P): CA 62.261 62.261 62.844 -0.583 RESID 15 (P): CB 32.697 32.697 30.316 2.381 RESID 16 (I): HA 4.362 4.362 4.362 -0.000 RESID 16 (I): CA 58.576 58.576 61.654 -3.079 RESID 16 (I): CB 38.242 38.242 38.418 -0.176 RESID 17 (A): N 130.287 130.287 130.593 -0.306 RESID 17 (A): HA 4.348 4.348 4.415 -0.067 RESID 17 (A): CA 52.651 52.651 53.155 -0.504 RESID 17 (A): CB 19.344 19.344 19.276 0.068 RESID 17 (A): H 8.396 8.396 8.180 0.216 RESID 18 (G): CA 45.218 45.218 45.174 0.044 RESID 20 (P): HA 4.401 4.401 4.549 -0.148 RESID 20 (P): CA 63.392 63.392 62.299 1.093 RESID 20 (P): CB 31.678 31.678 32.780 -1.102 RESID 23 (L): HA 5.038 5.038 4.484 0.554 RESID 23 (L): CA 52.966 52.966 55.052 -2.086 RESID 23 (L): CB 46.113 46.113 46.503 -0.390 RESID 24 (E): N 127.720 127.720 121.863 5.857 RESID 24 (E): HA 5.605 5.605 5.168 0.437 RESID 24 (E): CA 53.438 53.438 54.946 -1.508 RESID 24 (E): CB 33.704 33.704 33.135 0.569 RESID 24 (E): H 8.973 8.973 8.233 0.740 RESID 25 (F): N 121.108 121.108 122.276 -1.168 RESID 25 (F): HA 6.066 6.066 5.688 0.378 RESID 25 (F): CA 55.945 55.945 56.835 -0.890 RESID 25 (F): CB 44.006 44.006 43.336 0.671 RESID 25 (F): H 9.266 9.266 8.537 0.729 RESID 26 (F): N 120.125 120.125 119.544 0.581 RESID 26 (F): HA 4.781 4.781 5.039 -0.258 RESID 26 (F): CA 54.838 54.838 56.529 -1.691 RESID 26 (F): CB 43.604 43.604 41.246 2.358 RESID 26 (F): H 8.957 8.957 8.737 0.220 RESID 27 (S): N 109.643 109.643 114.893 -5.250 RESID 27 (S): HA 3.584 3.584 4.449 -0.865 RESID 27 (S): CA 54.556 54.556 55.049 -0.493 RESID 27 (S): CB 64.711 64.711 65.963 -1.252 RESID 27 (S): H 6.543 6.543 8.350 -1.807 RESID 28 (F): N 132.096 132.096 120.883 11.213 RESID 28 (F): HA 4.367 4.367 3.553 0.814 RESID 28 (F): CA 62.530 62.530 56.775 5.755 RESID 28 (F): CB 38.643 38.643 37.359 1.284 RESID 28 (F): H 11.199 11.199 8.722 2.477 RESID 29 (Y): N 115.582 115.582 116.316 -0.734 RESID 29 (Y): HA 4.369 4.369 4.544 -0.175 RESID 29 (Y): CA 59.845 59.845 58.633 1.212 RESID 29 (Y): CB 39.781 39.781 38.789 0.992 RESID 29 (Y): H 8.619 8.619 7.623 0.996 RESID 30 (C): N 121.025 121.025 118.670 2.355 RESID 30 (C): HA 5.006 5.006 4.991 0.015 RESID 30 (C): CA 52.459 52.459 54.781 -2.322 RESID 30 (C): CB 46.378 46.378 28.220 18.158 RESID 30 (C): H 7.284 7.284 7.482 -0.198 RESID 31 (P): HA 5.077 5.077 4.851 0.226 RESID 31 (P): CA 65.973 65.973 64.635 1.338 RESID 31 (P): CB 32.208 32.208 32.480 -0.272 RESID 32 (H): HA 4.604 4.604 4.390 0.214 RESID 32 (H): CA 58.447 58.447 60.631 -2.184 RESID 32 (H): CB 30.054 30.054 29.041 1.012 RESID 33 (C): N 117.365 117.365 117.481 -0.116 RESID 33 (C): HA 4.539 4.539 4.322 0.217 RESID 33 (C): CA 63.192 63.192 62.691 0.501 RESID 33 (C): CB 33.843 33.843 26.200 7.643 RESID 33 (C): H 8.921 8.921 8.604 0.317 RESID 34 (Y): N 123.491 123.491 120.955 2.536 RESID 34 (Y): HA 2.762 2.762 4.348 -1.586 RESID 34 (Y): CA 60.433 60.433 62.541 -2.108 RESID 34 (Y): CB 37.485 37.485 38.434 -0.949 RESID 34 (Y): H 7.650 7.650 8.025 -0.375 RESID 35 (Q): N 118.639 118.639 116.835 1.804 RESID 35 (Q): HA 3.712 3.712 3.987 -0.275 RESID 35 (Q): CA 58.410 58.410 58.814 -0.404 RESID 35 (Q): CB 27.933 27.933 28.123 -0.191 RESID 35 (Q): H 7.641 7.641 8.185 -0.544 RESID 36 (F): N 121.254 121.254 116.298 4.956 RESID 36 (F): HA 4.030 4.030 4.672 -0.642 RESID 36 (F): CA 60.801 60.801 59.176 1.625 RESID 36 (F): CB 38.919 38.919 38.803 0.116 RESID 36 (F): H 8.721 8.721 8.364 0.357 RESID 37 (E): N 116.279 116.279 116.195 0.084 RESID 37 (E): HA 4.327 4.327 4.254 0.073 RESID 37 (E): CA 57.784 57.784 55.616 2.168 RESID 37 (E): CB 30.856 30.856 30.872 -0.016 RESID 37 (E): H 7.705 7.705 7.728 -0.023 RESID 38 (E): N 112.285 112.285 115.637 -3.352 RESID 38 (E): HA 4.006 4.006 3.929 0.077 RESID 38 (E): CA 55.578 55.578 56.491 -0.913 RESID 38 (E): CB 29.783 29.783 31.546 -1.763 RESID 38 (E): H 7.870 7.870 8.125 -0.255 RESID 39 (V): N 117.365 117.365 118.547 -1.182 RESID 39 (V): HA 4.008 4.008 4.141 -0.133 RESID 39 (V): CA 63.965 63.965 62.480 1.485 RESID 39 (V): CB 32.360 32.360 33.417 -1.057 RESID 39 (V): H 6.850 6.850 7.186 -0.336 RESID 40 (L): N 116.098 116.098 120.514 -4.416 RESID 40 (L): HA 4.093 4.093 4.253 -0.160 RESID 40 (L): CA 55.099 55.099 53.613 1.486 RESID 40 (L): CB 43.113 43.113 39.012 4.101 RESID 40 (L): H 8.171 8.171 8.119 0.052 RESID 41 (H): N 111.930 111.930 122.408 -10.478 RESID 41 (H): HA 4.506 4.506 4.304 0.202 RESID 41 (H): CA 55.467 55.467 57.719 -2.252 RESID 41 (H): CB 25.603 25.603 27.377 -1.774 RESID 41 (H): H 6.459 6.459 8.218 -1.759 RESID 42 (V): N 120.465 120.465 124.558 -4.093 RESID 42 (V): HA 3.028 3.028 3.530 -0.502 RESID 42 (V): CA 67.972 67.972 65.907 2.065 RESID 42 (V): CB 30.886 30.886 31.603 -0.717 RESID 42 (V): H 8.621 8.621 8.174 0.447 RESID 43 (S): N 113.968 113.968 111.270 2.698 RESID 43 (S): HA 4.002 4.002 4.266 -0.264 RESID 43 (S): CA 61.242 61.242 59.401 1.841 RESID 43 (S): CB 62.565 62.565 61.936 0.629 RESID 43 (S): H 8.040 8.040 8.159 -0.119 RESID 44 (D): N 121.731 121.731 120.350 1.381 RESID 44 (D): HA 4.414 4.414 4.807 -0.393 RESID 44 (D): CA 57.232 57.232 54.381 2.851 RESID 44 (D): CB 41.032 41.032 42.400 -1.368 RESID 44 (D): H 8.215 8.215 7.482 0.733 RESID 45 (N): N 118.906 118.906 119.154 -0.248 RESID 45 (N): HA 4.272 4.272 4.450 -0.178 RESID 45 (N): CA 57.322 57.322 56.272 1.050 RESID 45 (N): CB 39.627 39.627 38.913 0.714 RESID 45 (N): H 7.860 7.860 7.765 0.095 RESID 46 (V): N 119.934 119.934 118.708 1.226 RESID 46 (V): HA 3.465 3.465 3.711 -0.246 RESID 46 (V): CA 66.801 66.801 66.724 0.077 RESID 46 (V): CB 31.349 31.349 31.607 -0.258 RESID 46 (V): H 8.583 8.583 7.498 1.085 RESID 47 (R): N 119.655 119.655 120.423 -0.768 RESID 47 (R): HA 3.821 3.821 3.948 -0.127 RESID 47 (R): CA 59.802 59.802 59.458 0.344 RESID 47 (R): CB 30.338 30.338 29.497 0.841 RESID 47 (R): H 8.522 8.522 8.422 0.100 RESID 48 (Q): N 115.072 115.072 117.827 -2.755 RESID 48 (Q): HA 4.118 4.118 4.124 -0.006 RESID 48 (Q): CA 57.729 57.729 58.251 -0.521 RESID 48 (Q): CB 29.010 29.010 28.859 0.151 RESID 48 (Q): H 7.605 7.605 7.822 -0.217 RESID 49 (K): N 116.858 116.858 115.397 1.461 RESID 49 (K): HA 4.422 4.422 4.478 -0.056 RESID 49 (K): CA 54.805 54.805 55.680 -0.875 RESID 49 (K): CB 33.648 33.648 34.358 -0.710 RESID 49 (K): H 7.460 7.460 7.968 -0.508 RESID 50 (L): N 119.786 119.786 122.905 -3.119 RESID 50 (L): HA 4.399 4.399 4.386 0.013 RESID 50 (L): CA 52.928 52.928 53.241 -0.313 RESID 50 (L): CB 40.954 40.954 41.969 -1.015 RESID 50 (L): H 7.215 7.215 7.628 -0.413 RESID 51 (P): HA 4.476 4.476 4.521 -0.045 RESID 51 (P): CA 62.272 62.272 62.220 0.052 RESID 51 (P): CB 31.454 31.454 32.455 -1.001 RESID 52 (E): N 126.400 126.400 121.976 4.424 RESID 52 (E): HA 4.100 4.100 3.984 0.116 RESID 52 (E): CA 58.115 58.115 57.673 0.442 RESID 52 (E): CB 29.336 29.336 28.779 0.557 RESID 52 (E): H 8.935 8.935 8.687 0.248 RESID 53 (G): N 113.671 113.671 113.727 -0.056 RESID 53 (G): CA 44.846 44.846 44.919 -0.072 RESID 53 (G): H 8.948 8.948 8.257 0.691 RESID 54 (T): N 118.129 118.129 120.187 -2.058 RESID 54 (T): HA 4.161 4.161 4.136 0.025 RESID 54 (T): CA 63.707 63.707 63.306 0.401 RESID 54 (T): CB 68.784 68.784 68.267 0.516 RESID 54 (T): H 7.696 7.696 7.764 -0.068 RESID 55 (K): N 129.892 129.892 125.796 4.096 RESID 55 (K): HA 4.375 4.375 4.420 -0.045 RESID 55 (K): CA 55.835 55.835 56.032 -0.197 RESID 55 (K): CB 33.448 33.448 33.529 -0.081 RESID 55 (K): H 8.757 8.757 8.113 0.644 RESID 56 (M): N 125.391 125.391 119.650 5.741 RESID 56 (M): HA 5.258 5.258 4.828 0.430 RESID 56 (M): CA 54.436 54.436 54.778 -0.342 RESID 56 (M): CB 34.394 34.394 34.025 0.369 RESID 56 (M): H 8.512 8.512 8.214 0.298 RESID 57 (T): N 124.711 124.711 114.421 10.290 RESID 57 (T): HA 4.390 4.390 4.609 -0.220 RESID 57 (T): CA 61.942 61.942 61.472 0.470 RESID 57 (T): CB 70.952 70.952 70.897 0.055 RESID 57 (T): H 8.830 8.830 8.305 0.525 RESID 58 (K): N 126.113 126.113 121.907 4.206 RESID 58 (K): HA 5.282 5.282 4.643 0.639 RESID 58 (K): CA 54.501 54.501 57.268 -2.767 RESID 58 (K): CB 35.417 35.417 34.028 1.389 RESID 58 (K): H 8.739 8.739 8.360 0.379 RESID 59 (Y): N 127.472 127.472 121.912 5.560 RESID 59 (Y): HA 5.626 5.626 4.684 0.942 RESID 59 (Y): CA 51.825 51.825 55.779 -3.954 RESID 59 (Y): CB 40.685 40.685 39.755 0.930 RESID 59 (Y): H 9.524 9.524 8.766 0.758 RESID 60 (H): N 123.656 123.656 116.246 7.410 RESID 60 (H): HA 4.384 4.384 4.830 -0.446 RESID 60 (H): CA 55.467 55.467 53.761 1.706 RESID 60 (H): CB 30.819 30.819 31.307 -0.488 RESID 60 (H): H 9.284 9.284 7.880 1.404 RESID 61 (V): N 112.397 112.397 112.711 -0.314 RESID 61 (V): HA 4.737 4.737 4.559 0.178 RESID 61 (V): CA 58.079 58.079 60.176 -2.098 RESID 61 (V): CB 33.885 33.885 35.412 -1.527 RESID 61 (V): H 6.262 6.262 7.748 -1.486 RESID 62 (E): HA 4.041 4.041 4.358 -0.317 RESID 62 (E): CA 56.328 56.328 56.182 0.146 RESID 62 (E): CB 29.752 29.752 29.391 0.361 RESID 63 (F): N 111.215 111.215 121.034 -9.819 RESID 63 (F): HA 4.571 4.571 4.350 0.221 RESID 63 (F): CA 57.709 57.709 58.756 -1.047 RESID 63 (F): CB 37.605 37.605 38.976 -1.371 RESID 63 (F): H 6.419 6.419 8.005 -1.586 RESID 64 (L): N 119.701 119.701 119.553 0.148 RESID 64 (L): HA 4.695 4.695 4.410 0.285 RESID 64 (L): CA 53.812 53.812 54.079 -0.267 RESID 64 (L): CB 44.338 44.338 46.042 -1.704 RESID 64 (L): H 6.396 6.396 7.246 -0.850 RESID 65 (G): N 108.957 108.957 107.733 1.224 RESID 65 (G): CA 43.178 43.178 43.861 -0.683 RESID 65 (G): H 8.084 8.084 8.012 0.072 RESID 66 (P): HA 4.411 4.411 4.305 0.106 RESID 66 (P): CA 64.995 64.995 64.612 0.383 RESID 66 (P): CB 31.791 31.791 32.275 -0.484 RESID 67 (L): N 114.479 114.479 119.391 -4.912 RESID 67 (L): HA 5.467 5.467 4.576 0.891 RESID 67 (L): CA 52.893 52.893 54.255 -1.362 RESID 67 (L): CB 40.438 40.438 40.641 -0.203 RESID 67 (L): H 7.484 7.484 7.898 -0.414 RESID 68 (G): N 108.957 108.957 110.020 -1.063 RESID 68 (G): CA 49.507 49.507 47.394 2.114 RESID 68 (G): H 7.659 7.659 7.913 -0.254 RESID 69 (K): N 124.459 124.459 120.750 3.709 RESID 69 (K): HA 4.046 4.046 4.008 0.038 RESID 69 (K): CA 61.036 61.036 58.184 2.853 RESID 69 (K): CB 31.592 31.592 32.045 -0.453 RESID 69 (K): H 9.149 9.149 8.275 0.874 RESID 70 (D): N 122.631 122.631 119.596 3.035 RESID 70 (D): HA 4.715 4.715 4.515 0.200 RESID 70 (D): CA 57.895 57.895 57.084 0.811 RESID 70 (D): CB 42.157 42.157 41.035 1.121 RESID 70 (D): H 8.519 8.519 7.422 1.097 RESID 71 (L): N 119.276 119.276 120.317 -1.041 RESID 71 (L): HA 4.237 4.237 3.796 0.441 RESID 71 (L): CA 57.277 57.277 57.640 -0.363 RESID 71 (L): CB 43.077 43.077 41.423 1.654 RESID 71 (L): H 9.421 9.421 8.216 1.206 RESID 72 (T): N 119.204 119.204 112.810 6.394 RESID 72 (T): HA 4.033 4.033 2.961 1.072 RESID 72 (T): CA 67.403 67.403 65.551 1.852 RESID 72 (T): CB 68.170 68.170 67.638 0.532 RESID 72 (T): H 7.762 7.762 7.530 0.232 RESID 73 (Q): N 125.845 125.845 120.103 5.742 RESID 73 (Q): HA 3.663 3.663 4.020 -0.357 RESID 73 (Q): CA 59.403 59.403 58.263 1.140 RESID 73 (Q): CB 25.559 25.559 28.448 -2.889 RESID 73 (Q): H 7.822 7.822 7.668 0.154 RESID 74 (A): N 123.013 123.013 123.027 -0.014 RESID 74 (A): HA 4.133 4.133 4.207 -0.074 RESID 74 (A): CA 54.904 54.904 55.220 -0.316 RESID 74 (A): CB 19.150 19.150 18.553 0.597 RESID 74 (A): H 8.966 8.966 8.269 0.697 RESID 75 (W): N 120.717 120.717 119.887 0.830 RESID 75 (W): HA 4.899 4.899 4.351 0.548 RESID 75 (W): CA 59.072 59.072 60.405 -1.333 RESID 75 (W): CB 29.591 29.591 29.940 -0.349 RESID 75 (W): H 8.932 8.932 9.078 -0.146 RESID 76 (A): N 119.394 119.394 121.489 -2.095 RESID 76 (A): HA 3.975 3.975 3.958 0.017 RESID 76 (A): CA 54.878 54.878 55.230 -0.352 RESID 76 (A): CB 20.165 20.165 18.239 1.926 RESID 76 (A): H 7.650 7.650 7.741 -0.091 RESID 77 (V): N 119.658 119.658 118.821 0.837 RESID 77 (V): HA 3.224 3.224 3.601 -0.377 RESID 77 (V): CA 66.908 66.908 66.190 0.718 RESID 77 (V): CB 30.117 30.117 30.610 -0.493 RESID 77 (V): H 8.074 8.074 7.498 0.576 RESID 78 (A): N 121.951 121.951 122.680 -0.729 RESID 78 (A): HA 4.024 4.024 4.172 -0.148 RESID 78 (A): CA 54.841 54.841 55.258 -0.417 RESID 78 (A): CB 17.499 17.499 18.165 -0.666 RESID 78 (A): H 8.421 8.421 7.555 0.866 RESID 79 (I): N 118.384 118.384 118.561 -0.177 RESID 79 (I): HA 3.616 3.616 3.496 0.120 RESID 79 (I): CA 63.984 63.984 64.628 -0.644 RESID 79 (I): CB 38.196 38.196 37.647 0.549 RESID 79 (I): H 8.122 8.122 8.098 0.024 RESID 80 (A): N 124.708 124.708 121.871 2.837 RESID 80 (A): HA 3.978 3.978 4.109 -0.131 RESID 80 (A): CA 54.915 54.915 54.726 0.189 RESID 80 (A): CB 18.105 18.105 18.858 -0.753 RESID 80 (A): H 8.694 8.694 7.830 0.864 RESID 81 (L): N 114.303 114.303 117.466 -3.163 RESID 81 (L): HA 4.380 4.380 4.349 0.031 RESID 81 (L): CA 54.582 54.582 54.917 -0.335 RESID 81 (L): CB 43.212 43.212 42.432 0.780 RESID 81 (L): H 8.469 8.469 7.746 0.723 RESID 82 (G): N 112.196 112.196 108.293 3.903 RESID 82 (G): CA 46.958 46.958 45.744 1.214 RESID 82 (G): H 7.955 7.955 7.771 0.184 RESID 83 (V): N 109.426 109.426 111.400 -1.974 RESID 83 (V): HA 4.921 4.921 4.453 0.468 RESID 83 (V): CA 59.182 59.182 60.774 -1.592 RESID 83 (V): CB 31.441 31.441 32.753 -1.312 RESID 83 (V): H 8.267 8.267 7.814 0.453 RESID 84 (E): N 127.081 127.081 123.604 3.477 RESID 84 (E): HA 3.584 3.584 3.761 -0.177 RESID 84 (E): CA 61.356 61.356 60.262 1.094 RESID 84 (E): CB 28.970 28.970 28.044 0.926 RESID 84 (E): H 10.566 10.566 8.613 1.953 RESID 85 (D): N 117.467 117.467 119.231 -1.764 RESID 85 (D): HA 4.587 4.587 4.471 0.116 RESID 85 (D): CA 56.279 56.279 57.136 -0.857 RESID 85 (D): CB 39.732 39.732 40.090 -0.359 RESID 85 (D): H 8.946 8.946 8.805 0.141 RESID 86 (K): N 119.121 119.121 116.990 2.131 RESID 86 (K): HA 4.419 4.419 4.061 0.358 RESID 86 (K): CA 57.179 57.179 58.376 -1.197 RESID 86 (K): CB 33.426 33.426 32.823 0.603 RESID 86 (K): H 7.745 7.745 7.807 -0.062 RESID 87 (I): N 108.193 108.193 110.606 -2.413 RESID 87 (I): HA 4.238 4.238 4.435 -0.197 RESID 87 (I): CA 59.320 59.320 59.864 -0.544 RESID 87 (I): CB 40.000 40.000 37.085 2.915 RESID 87 (I): H 7.343 7.343 7.455 -0.112 RESID 88 (T): N 119.455 119.455 117.599 1.856 RESID 88 (T): HA 4.053 4.053 4.740 -0.687 RESID 88 (T): CA 69.780 69.780 64.892 4.888 RESID 88 (T): CB 68.491 68.491 70.685 -2.194 RESID 88 (T): H 7.746 7.746 7.939 -0.193 RESID 89 (A): N 123.122 123.122 124.398 -1.276 RESID 89 (A): HA 4.600 4.600 4.694 -0.094 RESID 89 (A): CA 57.291 57.291 56.588 0.703 RESID 89 (A): CB 15.197 15.197 16.605 -1.408 RESID 89 (A): H 9.125 9.125 7.830 1.295 RESID 90 (P): HA 4.416 4.416 4.301 0.115 RESID 90 (P): CA 65.221 65.221 65.505 -0.284 RESID 90 (P): CB 31.411 31.411 31.423 -0.012 RESID 91 (M): N 119.468 119.468 118.909 0.559 RESID 91 (M): HA 4.370 4.370 4.239 0.131 RESID 91 (M): CA 56.901 56.901 58.530 -1.629 RESID 91 (M): CB 30.059 30.059 32.316 -2.257 RESID 91 (M): H 8.176 8.176 7.817 0.359 RESID 92 (F): N 120.720 120.720 117.422 3.298 RESID 92 (F): HA 4.518 4.518 4.238 0.280 RESID 92 (F): CA 63.883 63.883 60.513 3.370 RESID 92 (F): CB 39.324 39.324 38.368 0.956 RESID 92 (F): H 8.650 8.650 8.952 -0.302 RESID 93 (E): N 117.705 117.705 120.676 -2.971 RESID 93 (E): HA 4.066 4.066 4.051 0.015 RESID 93 (E): CA 59.403 59.403 59.911 -0.508 RESID 93 (E): CB 29.642 29.642 29.596 0.046 RESID 93 (E): H 8.240 8.240 7.985 0.255 RESID 94 (A): N 123.067 123.067 118.808 4.259 RESID 94 (A): HA 4.451 4.451 4.589 -0.138 RESID 94 (A): CA 53.995 53.995 53.284 0.711 RESID 94 (A): CB 19.003 19.003 19.110 -0.107 RESID 94 (A): H 8.431 8.431 7.869 0.562 RESID 95 (V): N 115.582 115.582 116.589 -1.007 RESID 95 (V): HA 3.722 3.722 3.831 -0.109 RESID 95 (V): CA 65.804 65.804 64.684 1.120 RESID 95 (V): CB 31.739 31.739 32.546 -0.807 RESID 95 (V): H 8.467 8.467 7.283 1.184 RESID 96 (Q): N 113.295 113.295 117.986 -4.691 RESID 96 (Q): HA 4.551 4.551 4.298 0.254 RESID 96 (Q): CA 58.226 58.226 57.483 0.743 RESID 96 (Q): CB 30.679 30.679 30.231 0.448 RESID 96 (Q): H 8.184 8.184 8.352 -0.168 RESID 97 (K): N 118.621 118.621 120.338 -1.717 RESID 97 (K): HA 4.687 4.687 4.156 0.531 RESID 97 (K): CA 57.159 57.159 58.636 -1.477 RESID 97 (K): CB 32.542 32.542 32.953 -0.411 RESID 97 (K): H 8.231 8.231 7.701 0.530 RESID 98 (T): N 110.486 110.486 109.485 1.001 RESID 98 (T): HA 4.285 4.285 4.247 0.038 RESID 98 (T): CA 62.420 62.420 63.225 -0.805 RESID 98 (T): CB 68.343 68.343 70.386 -2.043 RESID 98 (T): H 8.612 8.612 8.168 0.444 RESID 99 (Q): N 115.751 115.751 117.120 -1.369 RESID 99 (Q): HA 4.185 4.185 4.059 0.126 RESID 99 (Q): CA 56.986 56.986 57.114 -0.128 RESID 99 (Q): CB 25.623 25.623 26.408 -0.785 RESID 99 (Q): H 6.979 6.979 8.069 -1.089 RESID 100 (T): N 108.660 108.660 114.437 -5.777 RESID 100 (T): HA 4.350 4.350 4.172 0.178 RESID 100 (T): CA 61.035 61.035 64.273 -3.238 RESID 100 (T): CB 68.306 68.306 69.401 -1.095 RESID 100 (T): H 8.362 8.362 7.635 0.727 RESID 101 (V): N 121.417 121.417 121.918 -0.501 RESID 101 (V): HA 4.193 4.193 3.851 0.342 RESID 101 (V): CA 61.967 61.967 64.369 -2.402 RESID 101 (V): CB 31.349 31.349 31.231 0.118 RESID 101 (V): H 7.376 7.376 7.898 -0.522 RESID 102 (Q): N 127.472 127.472 125.690 1.782 RESID 102 (Q): HA 4.564 4.564 4.610 -0.046 RESID 102 (Q): CA 55.116 55.116 55.976 -0.860 RESID 102 (Q): CB 30.768 30.768 32.123 -1.355 RESID 102 (Q): H 9.583 9.583 8.544 1.039 RESID 103 (S): N 116.698 116.698 115.846 0.852 RESID 103 (S): HA 4.883 4.883 4.897 -0.014 RESID 103 (S): CA 56.423 56.423 57.169 -0.746 RESID 103 (S): CB 66.834 66.834 66.212 0.622 RESID 103 (S): H 8.539 8.539 8.566 -0.027 RESID 104 (V): N 120.375 120.375 122.555 -2.180 RESID 104 (V): HA 3.740 3.740 3.722 0.018 RESID 104 (V): CA 65.756 65.756 66.038 -0.282 RESID 104 (V): CB 30.929 30.929 31.356 -0.427 RESID 104 (V): H 8.929 8.929 8.739 0.190 RESID 105 (A): N 125.255 125.255 119.553 5.702 RESID 105 (A): HA 4.000 4.000 4.047 -0.047 RESID 105 (A): CA 54.906 54.906 54.492 0.414 RESID 105 (A): CB 18.053 18.053 17.618 0.435 RESID 105 (A): H 8.099 8.099 8.379 -0.280 RESID 106 (D): N 118.317 118.317 119.014 -0.697 RESID 106 (D): HA 4.375 4.375 4.655 -0.280 RESID 106 (D): CA 56.664 56.664 56.452 0.212 RESID 106 (D): CB 42.767 42.767 41.124 1.643 RESID 106 (D): H 7.603 7.603 8.319 -0.716 RESID 107 (I): N 120.210 120.210 119.691 0.519 RESID 107 (I): HA 3.331 3.331 3.975 -0.644 RESID 107 (I): CA 65.609 65.609 64.361 1.248 RESID 107 (I): CB 37.890 37.890 37.976 -0.086 RESID 107 (I): H 7.342 7.342 7.231 0.111 RESID 108 (R): N 119.234 119.234 119.192 0.042 RESID 108 (R): HA 2.797 2.797 3.473 -0.676 RESID 108 (R): CA 58.656 58.656 58.913 -0.258 RESID 108 (R): CB 29.842 29.842 28.980 0.862 RESID 108 (R): H 6.677 6.677 7.922 -1.245 RESID 109 (K): N 117.662 117.662 120.033 -2.371 RESID 109 (K): HA 3.846 3.846 4.007 -0.161 RESID 109 (K): CA 59.219 59.219 59.090 0.129 RESID 109 (K): CB 31.974 31.974 31.409 0.565 RESID 109 (K): H 7.164 7.164 7.365 -0.201 RESID 110 (V): N 118.257 118.257 119.005 -0.748 RESID 110 (V): HA 3.641 3.641 3.736 -0.095 RESID 110 (V): CA 66.062 66.062 65.902 0.160 RESID 110 (V): CB 31.224 31.224 31.015 0.209 RESID 110 (V): H 7.269 7.269 7.555 -0.286 RESID 111 (F): N 118.699 118.699 119.567 -0.868 RESID 111 (F): HA 3.910 3.910 4.147 -0.237 RESID 111 (F): CA 61.480 61.480 62.410 -0.930 RESID 111 (F): CB 38.423 38.423 38.317 0.106 RESID 111 (F): H 7.411 7.411 7.689 -0.278 RESID 112 (V): N 121.527 121.527 119.087 2.440 RESID 112 (V): HA 4.611 4.611 4.037 0.575 RESID 112 (V): CA 64.719 64.719 65.718 -0.999 RESID 112 (V): CB 31.371 31.371 31.408 -0.037 RESID 112 (V): H 8.424 8.424 7.556 0.868 RESID 113 (D): N 124.032 124.032 122.483 1.549 RESID 113 (D): HA 4.447 4.447 4.414 0.033 RESID 113 (D): CA 56.678 56.678 57.242 -0.563 RESID 113 (D): CB 39.280 39.280 40.511 -1.231 RESID 113 (D): H 9.048 9.048 8.632 0.416 RESID 114 (A): N 121.399 121.399 119.247 2.152 RESID 114 (A): HA 4.467 4.467 4.270 0.197 RESID 114 (A): CA 51.878 51.878 51.982 -0.104 RESID 114 (A): CB 18.613 18.613 19.043 -0.430 RESID 114 (A): H 7.505 7.505 7.966 -0.461 RESID 115 (G): N 105.755 105.755 106.859 -1.104 RESID 115 (G): CA 45.103 45.103 44.803 0.300 RESID 115 (G): H 7.895 7.895 7.712 0.183 RESID 116 (V): N 124.542 124.542 119.119 5.423 RESID 116 (V): HA 4.020 4.020 4.341 -0.321 RESID 116 (V): CA 61.601 61.601 60.462 1.139 RESID 116 (V): CB 31.739 31.739 35.581 -3.842 RESID 116 (V): H 8.095 8.095 7.552 0.543 RESID 117 (K): N 128.363 128.363 124.404 3.959 RESID 117 (K): HA 4.183 4.183 4.322 -0.139 RESID 117 (K): CA 57.085 57.085 56.564 0.521 RESID 117 (K): CB 31.812 31.812 33.501 -1.689 RESID 117 (K): H 9.102 9.102 8.789 0.313 RESID 118 (G): N 116.049 116.049 113.067 2.982 RESID 118 (G): CA 47.668 47.668 47.143 0.525 RESID 118 (G): H 9.300 9.300 8.945 0.355 RESID 119 (E): N 118.512 118.512 118.155 0.357 RESID 119 (E): HA 4.226 4.226 4.280 -0.054 RESID 119 (E): CA 59.523 59.523 58.559 0.963 RESID 119 (E): CB 28.813 28.813 28.942 -0.129 RESID 119 (E): H 9.501 9.501 8.669 0.832 RESID 120 (D): N 121.262 121.262 119.566 1.696 RESID 120 (D): HA 4.579 4.579 4.659 -0.080 RESID 120 (D): CA 56.559 56.559 56.444 0.115 RESID 120 (D): CB 39.632 39.632 42.252 -2.620 RESID 120 (D): H 7.088 7.088 7.547 -0.459 RESID 121 (Y): N 123.619 123.619 121.529 2.090 RESID 121 (Y): HA 3.722 3.722 4.004 -0.282 RESID 121 (Y): CA 62.151 62.151 61.824 0.327 RESID 121 (Y): CB 38.002 38.002 38.447 -0.445 RESID 121 (Y): H 7.986 7.986 7.836 0.150 RESID 122 (D): N 119.702 119.702 118.069 1.633 RESID 122 (D): HA 4.254 4.254 4.525 -0.271 RESID 122 (D): CA 57.122 57.122 55.688 1.434 RESID 122 (D): CB 39.611 39.611 40.807 -1.196 RESID 122 (D): H 8.812 8.812 8.262 0.550 RESID 123 (A): N 121.138 121.138 121.944 -0.806 RESID 123 (A): HA 4.226 4.226 4.319 -0.093 RESID 123 (A): CA 54.230 54.230 53.567 0.663 RESID 123 (A): CB 18.126 18.126 19.512 -1.386 RESID 123 (A): H 7.696 7.696 7.441 0.255 RESID 124 (A): N 120.299 120.299 122.923 -2.624 RESID 124 (A): HA 4.106 4.106 4.054 0.052 RESID 124 (A): CA 54.326 54.326 55.036 -0.710 RESID 124 (A): CB 18.565 18.565 18.135 0.430 RESID 124 (A): H 7.935 7.935 8.585 -0.650 RESID 125 (W): N 121.357 121.357 120.950 0.407 RESID 125 (W): HA 3.476 3.476 4.422 -0.946 RESID 125 (W): CA 61.463 61.463 60.533 0.930 RESID 125 (W): CB 28.377 28.377 29.367 -0.990 RESID 125 (W): H 8.948 8.948 7.917 1.031 RESID 126 (N): N 110.817 110.817 111.933 -1.116 RESID 126 (N): HA 4.843 4.843 4.715 0.128 RESID 126 (N): CA 52.522 52.522 52.718 -0.196 RESID 126 (N): CB 40.070 40.070 38.407 1.663 RESID 126 (N): H 7.024 7.024 8.011 -0.987 RESID 127 (S): N 116.650 116.650 115.767 0.883 RESID 127 (S): HA 4.472 4.472 4.568 -0.096 RESID 127 (S): CA 58.535 58.535 57.135 1.400 RESID 127 (S): CB 65.513 65.513 64.939 0.574 RESID 127 (S): H 7.831 7.831 7.760 0.071 RESID 128 (F): HA 4.278 4.278 4.315 -0.037 RESID 128 (F): CA 61.055 61.055 60.869 0.186 RESID 128 (F): CB 38.368 38.368 39.246 -0.878 RESID 129 (V): N 120.058 120.058 118.831 1.227 RESID 129 (V): HA 3.714 3.714 3.685 0.029 RESID 129 (V): CA 65.672 65.672 66.902 -1.230 RESID 129 (V): CB 31.778 31.778 30.996 0.782 RESID 129 (V): H 8.340 8.340 7.626 0.714 RESID 130 (V): N 122.552 122.552 118.760 3.792 RESID 130 (V): HA 3.511 3.511 3.616 -0.105 RESID 130 (V): CA 66.834 66.834 66.087 0.747 RESID 130 (V): CB 31.224 31.224 30.870 0.354 RESID 130 (V): H 7.163 7.163 7.610 -0.447 RESID 131 (K): N 122.079 122.079 120.066 2.013 RESID 131 (K): HA 3.756 3.756 3.775 -0.019 RESID 131 (K): CA 59.734 59.734 58.814 0.920 RESID 131 (K): CB 31.518 31.518 30.991 0.527 RESID 131 (K): H 7.852 7.852 7.418 0.434 RESID 132 (S): N 115.836 115.836 115.132 0.704 RESID 132 (S): HA 4.155 4.155 4.093 0.062 RESID 132 (S): CA 61.022 61.022 61.483 -0.461 RESID 132 (S): CB 62.309 62.309 62.949 -0.640 RESID 132 (S): H 8.258 8.258 8.056 0.202 RESID 133 (L): N 124.754 124.754 122.539 2.215 RESID 133 (L): HA 4.197 4.197 3.940 0.257 RESID 133 (L): CA 57.564 57.564 58.102 -0.539 RESID 133 (L): CB 44.161 44.161 42.044 2.117 RESID 133 (L): H 8.140 8.140 7.762 0.378 RESID 134 (V): N 123.461 123.461 119.503 3.958 RESID 134 (V): HA 3.281 3.281 3.687 -0.406 RESID 134 (V): CA 68.857 68.857 66.874 1.983 RESID 134 (V): CB 30.856 30.856 31.125 -0.269 RESID 134 (V): H 8.718 8.718 8.436 0.282 RESID 135 (A): N 121.739 121.739 119.801 1.938 RESID 135 (A): HA 4.164 4.164 3.882 0.282 RESID 135 (A): CA 54.929 54.929 55.451 -0.522 RESID 135 (A): CB 17.426 17.426 18.000 -0.574 RESID 135 (A): H 7.513 7.513 8.009 -0.496 RESID 136 (Q): N 119.033 119.033 118.378 0.655 RESID 136 (Q): HA 4.076 4.076 4.001 0.075 RESID 136 (Q): CA 59.109 59.109 58.639 0.470 RESID 136 (Q): CB 29.085 29.085 28.681 0.404 RESID 136 (Q): H 8.473 8.473 7.839 0.634 RESID 137 (Q): N 119.734 119.734 117.097 2.637 RESID 137 (Q): HA 3.512 3.512 4.150 -0.638 RESID 137 (Q): CA 59.882 59.882 58.223 1.659 RESID 137 (Q): CB 30.843 30.843 28.980 1.863 RESID 137 (Q): H 7.995 7.995 7.682 0.313 RESID 138 (E): N 121.309 121.309 121.520 -0.211 RESID 138 (E): HA 3.935 3.935 4.075 -0.140 RESID 138 (E): CA 58.977 58.977 59.470 -0.493 RESID 138 (E): CB 28.965 28.965 29.157 -0.192 RESID 138 (E): H 8.291 8.291 8.938 -0.647 RESID 139 (K): N 122.121 122.121 118.935 3.186 RESID 139 (K): HA 4.117 4.117 4.119 -0.002 RESID 139 (K): CA 58.924 58.924 58.146 0.778 RESID 139 (K): CB 32.592 32.592 32.404 0.188 RESID 139 (K): H 8.603 8.603 8.132 0.471 RESID 140 (A): N 120.286 120.286 117.496 2.790 RESID 140 (A): HA 4.410 4.410 4.949 -0.539 RESID 140 (A): CA 55.063 55.063 52.846 2.217 RESID 140 (A): CB 18.446 18.446 20.814 -2.368 RESID 140 (A): H 8.140 8.140 7.457 0.683 RESID 141 (A): N 116.994 116.994 118.660 -1.666 RESID 141 (A): HA 3.648 3.648 4.063 -0.415 RESID 141 (A): CA 54.515 54.515 52.620 1.895 RESID 141 (A): CB 18.001 18.001 20.410 -2.409 RESID 141 (A): H 7.251 7.251 8.079 -0.828 RESID 142 (A): N 121.272 121.272 119.262 2.010 RESID 142 (A): HA 4.184 4.184 4.414 -0.230 RESID 142 (A): CA 54.657 54.657 52.639 2.018 RESID 142 (A): CB 18.217 18.217 19.582 -1.365 RESID 142 (A): H 7.940 7.940 8.312 -0.372 RESID 143 (D): N 121.599 121.599 119.627 1.972 RESID 143 (D): HA 4.336 4.336 4.491 -0.155 RESID 143 (D): CA 56.975 56.975 54.886 2.089 RESID 143 (D): CB 40.035 40.035 41.050 -1.016 RESID 143 (D): H 9.272 9.272 8.154 1.118 RESID 144 (L): HA 4.111 4.111 3.891 0.220 RESID 144 (L): CA 54.547 54.547 55.474 -0.927 RESID 144 (L): CB 41.055 41.055 39.221 1.834 RESID 145 (Q): N 116.940 116.940 118.500 -1.560 RESID 145 (Q): HA 3.752 3.752 4.342 -0.590 RESID 145 (Q): CA 55.823 55.823 56.265 -0.442 RESID 145 (Q): CB 26.132 26.132 28.876 -2.744 RESID 145 (Q): H 7.750 7.750 7.908 -0.158 RESID 146 (L): N 119.399 119.399 121.147 -1.748 RESID 146 (L): HA 3.886 3.886 4.225 -0.339 RESID 146 (L): CA 56.313 56.313 55.898 0.416 RESID 146 (L): CB 43.142 43.142 42.781 0.361 RESID 146 (L): H 7.516 7.516 8.215 -0.699 RESID 147 (Q): N 123.118 123.118 114.360 8.758 RESID 147 (Q): HA 4.147 4.147 3.637 0.510 RESID 147 (Q): CA 54.867 54.867 56.098 -1.231 RESID 147 (Q): CB 30.525 30.525 27.248 3.277 RESID 147 (Q): H 8.895 8.895 8.135 0.760 RESID 148 (G): N 106.555 106.555 107.211 -0.656 RESID 148 (G): CA 45.104 45.104 44.429 0.675 RESID 148 (G): H 7.275 7.275 7.929 -0.654 RESID 149 (V): N 110.030 110.030 119.255 -9.225 RESID 149 (V): HA 4.471 4.471 4.539 -0.068 RESID 149 (V): CA 57.637 57.637 58.235 -0.598 RESID 149 (V): CB 34.682 34.682 32.737 1.945 RESID 149 (V): H 8.267 8.267 8.088 0.179 RESID 150 (P): HA 4.810 4.810 4.919 -0.109 RESID 150 (P): CA 62.144 62.144 62.603 -0.459 RESID 150 (P): CB 34.926 34.926 32.533 2.393 RESID 151 (A): N 123.567 123.567 122.447 1.120 RESID 151 (A): HA 4.885 4.885 4.687 0.198 RESID 151 (A): CA 51.625 51.625 51.210 0.415 RESID 151 (A): CB 24.847 24.847 22.710 2.137 RESID 151 (A): H 8.249 8.249 8.742 -0.493 RESID 152 (M): N 121.866 121.866 121.067 0.799 RESID 152 (M): HA 5.724 5.724 5.155 0.569 RESID 152 (M): CA 55.487 55.487 55.413 0.073 RESID 152 (M): CB 36.830 36.830 35.461 1.369 RESID 152 (M): H 8.610 8.610 8.429 0.181 RESID 153 (Y): N 124.782 124.782 124.579 0.203 RESID 153 (Y): HA 5.754 5.754 5.531 0.223 RESID 153 (Y): CA 56.208 56.208 56.641 -0.433 RESID 153 (Y): CB 42.990 42.990 41.480 1.510 RESID 153 (Y): H 9.685 9.685 9.332 0.353 RESID 154 (V): N 121.914 121.914 118.898 3.016 RESID 154 (V): CB 34.660 34.660 34.998 -0.339 RESID 154 (V): H 9.441 9.441 8.988 0.453 RESID 155 (N): HA 4.739 4.739 4.309 0.430 RESID 155 (N): CA 54.473 54.473 55.048 -0.575 RESID 155 (N): CB 37.154 37.154 38.467 -1.313 RESID 156 (G): N 106.059 106.059 104.901 1.158 RESID 156 (G): CA 46.186 46.186 45.639 0.547 RESID 156 (G): H 9.354 9.354 8.693 0.661 RESID 157 (K): N 114.357 114.357 118.886 -4.529 RESID 157 (K): HA 4.552 4.552 4.424 0.128 RESID 157 (K): CA 56.755 56.755 55.724 1.030 RESID 157 (K): CB 36.788 36.788 33.742 3.046 RESID 157 (K): H 7.877 7.877 7.473 0.404 RESID 158 (Y): N 117.900 117.900 119.209 -1.309 RESID 158 (Y): HA 5.864 5.864 5.722 0.142 RESID 158 (Y): CA 54.856 54.856 56.264 -1.408 RESID 158 (Y): CB 42.879 42.879 42.161 0.718 RESID 158 (Y): H 7.876 7.876 8.107 -0.231 RESID 159 (Q): N 125.094 125.094 120.671 4.423 RESID 159 (Q): HA 4.753 4.753 5.116 -0.363 RESID 159 (Q): CA 53.406 53.406 53.618 -0.213 RESID 159 (Q): CB 31.849 31.849 33.306 -1.457 RESID 159 (Q): H 9.701 9.701 8.757 0.944 RESID 160 (L): N 131.941 131.941 124.855 7.086 RESID 160 (L): HA 4.011 4.011 4.313 -0.302 RESID 160 (L): CA 53.995 53.995 55.394 -1.399 RESID 160 (L): CB 40.075 40.075 41.148 -1.073 RESID 160 (L): H 8.551 8.551 8.173 0.378 RESID 161 (N): N 118.639 118.639 121.774 -3.135 RESID 161 (N): HA 5.496 5.496 5.255 0.241 RESID 161 (N): CA 49.769 49.769 49.856 -0.087 RESID 161 (N): CB 38.911 38.911 39.612 -0.701 RESID 161 (N): H 8.285 8.285 8.639 -0.354 RESID 162 (P): HA 4.789 4.789 4.709 0.080 RESID 162 (P): CA 64.774 64.774 65.030 -0.256 RESID 162 (P): CB 32.178 32.178 32.436 -0.258 RESID 163 (Q): N 116.006 116.006 117.330 -1.324 RESID 163 (Q): HA 4.226 4.226 4.257 -0.031 RESID 163 (Q): CA 57.966 57.966 57.401 0.565 RESID 163 (Q): CB 27.976 27.976 28.614 -0.638 RESID 163 (Q): H 8.086 8.086 8.049 0.037 RESID 164 (G): N 107.393 107.393 106.625 0.768 RESID 164 (G): CA 44.603 44.603 44.960 -0.357 RESID 164 (G): H 8.030 8.030 7.750 0.280 RESID 165 (M): N 119.802 119.802 118.598 1.204 RESID 165 (M): HA 4.636 4.636 4.704 -0.068 RESID 165 (M): CA 54.567 54.567 54.511 0.056 RESID 165 (M): CB 34.464 34.464 36.158 -1.694 RESID 165 (M): H 7.451 7.451 7.774 -0.323 RESID 166 (D): N 121.681 121.681 120.856 0.825 RESID 166 (D): HA 4.633 4.633 4.677 -0.044 RESID 166 (D): CA 54.181 54.181 54.509 -0.328 RESID 166 (D): CB 40.653 40.653 41.485 -0.832 RESID 166 (D): H 8.694 8.694 8.681 0.013 RESID 167 (T): N 112.609 112.609 115.336 -2.727 RESID 167 (T): HA 4.224 4.224 4.687 -0.463 RESID 167 (T): CA 60.340 60.340 61.200 -0.860 RESID 167 (T): CB 68.416 68.416 69.136 -0.720 RESID 167 (T): H 7.860 7.860 8.358 -0.498 RESID 168 (S): N 118.936 118.936 116.166 2.770 RESID 168 (S): HA 4.158 4.158 4.511 -0.353 RESID 168 (S): CA 60.874 60.874 59.399 1.475 RESID 168 (S): CB 63.123 63.123 63.837 -0.714 RESID 168 (S): H 8.739 8.739 8.401 0.338 RESID 169 (N): N 117.875 117.875 117.786 0.089 RESID 169 (N): HA 4.773 4.773 4.836 -0.063 RESID 169 (N): CA 52.348 52.348 53.462 -1.115 RESID 169 (N): CB 40.692 40.692 39.950 0.742 RESID 169 (N): H 7.341 7.341 8.389 -1.048 RESID 170 (M): N 123.431 123.431 115.383 8.048 RESID 170 (M): HA 4.600 4.600 4.058 0.542 RESID 170 (M): CA 57.233 57.233 58.672 -1.439 RESID 170 (M): CB 32.751 32.751 30.234 2.517 RESID 170 (M): H 9.186 9.186 8.392 0.794 RESID 171 (D): N 120.825 120.825 120.410 0.415 RESID 171 (D): HA 4.493 4.493 4.499 -0.006 RESID 171 (D): CA 57.506 57.506 57.998 -0.492 RESID 171 (D): CB 39.788 39.788 40.988 -1.200 RESID 171 (D): H 8.232 8.232 8.149 0.083 RESID 172 (V): N 122.666 122.666 118.590 4.076 RESID 172 (V): HA 3.778 3.778 3.827 -0.049 RESID 172 (V): CA 65.539 65.539 65.926 -0.387 RESID 172 (V): CB 31.855 31.855 31.231 0.624 RESID 172 (V): H 7.872 7.872 8.300 -0.428 RESID 173 (F): N 121.872 121.872 121.162 0.710 RESID 173 (F): HA 4.380 4.380 4.422 -0.042 RESID 173 (F): CA 61.464 61.464 60.881 0.583 RESID 173 (F): CB 39.274 39.274 38.783 0.491 RESID 173 (F): H 8.250 8.250 7.763 0.487 RESID 174 (V): N 117.535 117.535 118.601 -1.066 RESID 174 (V): HA 3.043 3.043 3.246 -0.203 RESID 174 (V): CA 66.903 66.903 65.495 1.408 RESID 174 (V): CB 31.371 31.371 30.830 0.541 RESID 174 (V): H 8.138 8.138 7.731 0.407 RESID 175 (A): N 121.129 121.129 122.581 -1.452 RESID 175 (A): HA 4.126 4.126 3.958 0.168 RESID 175 (A): CA 54.768 54.768 55.003 -0.235 RESID 175 (A): CB 18.015 18.015 18.481 -0.466 RESID 175 (A): H 7.396 7.396 8.039 -0.643 RESID 176 (Q): N 120.043 120.043 116.578 3.465 RESID 176 (Q): HA 4.079 4.079 4.060 0.019 RESID 176 (Q): CA 58.962 58.962 57.877 1.085 RESID 176 (Q): CB 28.049 28.049 28.925 -0.876 RESID 176 (Q): H 8.721 8.721 7.583 1.138 RESID 177 (Y): N 127.981 127.981 122.783 5.198 RESID 177 (Y): HA 3.591 3.591 4.031 -0.440 RESID 177 (Y): CA 61.562 61.562 61.804 -0.242 RESID 177 (Y): CB 37.978 37.978 38.208 -0.230 RESID 177 (Y): H 9.002 9.002 7.745 1.257 RESID 178 (A): N 119.796 119.796 119.434 0.362 RESID 178 (A): HA 4.030 4.030 3.974 0.056 RESID 178 (A): CA 55.405 55.405 54.971 0.434 RESID 178 (A): CB 17.969 17.969 17.837 0.132 RESID 178 (A): H 8.392 8.392 7.986 0.406 RESID 179 (D): N 117.823 117.823 117.801 0.022 RESID 179 (D): HA 4.419 4.419 4.403 0.016 RESID 179 (D): CA 57.296 57.296 57.022 0.274 RESID 179 (D): CB 41.803 41.803 41.035 0.768 RESID 179 (D): H 8.379 8.379 7.832 0.547 RESID 180 (T): N 117.846 117.846 116.542 1.304 RESID 180 (T): HA 4.179 4.179 3.958 0.221 RESID 180 (T): CA 67.378 67.378 65.268 2.110 RESID 180 (T): CB 67.733 67.733 68.603 -0.870 RESID 180 (T): H 8.255 8.255 7.909 0.346 RESID 181 (V): N 120.101 120.101 119.417 0.684 RESID 181 (V): HA 3.181 3.181 3.511 -0.330 RESID 181 (V): CA 67.780 67.780 66.283 1.497 RESID 181 (V): CB 30.931 30.931 31.104 -0.173 RESID 181 (V): H 7.772 7.772 8.364 -0.592 RESID 182 (K): N 119.144 119.144 117.994 1.150 RESID 182 (K): HA 3.630 3.630 4.054 -0.424 RESID 182 (K): CA 60.361 60.361 58.554 1.807 RESID 182 (K): CB 32.280 32.280 31.851 0.429 RESID 182 (K): H 7.758 7.758 7.568 0.190 RESID 183 (Q): N 116.269 116.269 120.203 -3.934 RESID 183 (Q): HA 3.985 3.985 3.995 -0.010 RESID 183 (Q): CA 59.283 59.283 58.638 0.645 RESID 183 (Q): CB 29.323 29.323 28.608 0.715 RESID 183 (Q): H 8.114 8.114 7.827 0.287 RESID 184 (L): N 119.688 119.688 118.765 0.923 RESID 184 (L): HA 3.635 3.635 3.811 -0.176 RESID 184 (L): CA 57.041 57.041 56.673 0.368 RESID 184 (L): CB 42.060 42.060 41.483 0.577 RESID 184 (L): H 8.000 8.000 7.620 0.380 RESID 185 (V): N 121.017 121.017 116.641 4.376 RESID 185 (V): HA 3.512 3.512 3.737 -0.225 RESID 185 (V): CA 65.742 65.742 65.529 0.213 RESID 185 (V): CB 31.564 31.564 31.732 -0.168 RESID 185 (V): H 8.494 8.494 7.456 1.038 RESID 186 (E): N 117.535 117.535 116.681 0.854 RESID 186 (E): HA 4.120 4.120 4.365 -0.245 RESID 186 (E): CA 57.159 57.159 56.167 0.992 RESID 186 (E): CB 29.789 29.789 29.807 -0.018 RESID 186 (E): H 7.541 7.541 7.720 -0.179 RESID 187 (K): N 121.929 121.929 120.496 1.433 RESID 187 (K): HA 4.126 4.126 4.416 -0.290 RESID 187 (K): CA 57.748 57.748 55.462 2.287 RESID 187 (K): CB 32.718 32.718 31.684 1.034 RESID 187 (K): H 7.358 7.358 7.074 0.284 N HA C CA CB H RESID 1 (A): 3.960 0.444 ----- -1.591 1.212 -0.115 RESID 2 (Q): 4.439 -0.098 ----- 1.029 -0.948 0.636 RESID 3 (I): 1.018 -0.606 ----- 1.420 -0.655 -0.146 RESID 4 (T): 0.700 -0.163 ----- 0.141 0.658 0.420 RESID 5 (D): 2.570 -0.101 ----- 0.539 1.661 -0.326 RESID 6 (G): 3.130 ----- ----- -0.020 ----- -0.017 RESID 7 (K): 1.703 0.070 ----- 0.146 -1.915 0.355 RESID 8 (Q): -0.387 -0.548 ----- 1.816 -3.154 0.351 RESID 9 (Y): -2.412 -0.518 ----- -1.156 -0.294 0.218 RESID 10 (I): 0.007 0.056 ----- 0.578 0.558 0.545 RESID 11 (T): 7.894 -0.338 ----- 2.618 -1.563 0.945 RESID 12 (L): 4.465 -0.193 ----- 0.242 -1.155 0.312 RESID 13 (D): -0.267 -0.061 ----- -0.028 -0.465 0.070 RESID 14 (K): -0.580 0.107 ----- -1.383 -0.748 -0.446 RESID 15 (P): ----- 0.205 ----- -0.583 2.381 ----- RESID 16 (I): ----- -0.000 ----- -3.079 -0.176 ----- RESID 17 (A): -0.306 -0.067 ----- -0.504 0.068 0.216 RESID 18 (G): ----- ----- ----- 0.044 ----- ----- RESID 20 (P): ----- -0.148 ----- 1.093 -1.102 ----- RESID 23 (L): ----- 0.554 ----- -2.086 -0.390 ----- RESID 24 (E): 5.857 0.437 ----- -1.508 0.569 0.740 RESID 25 (F): -1.168 0.378 ----- -0.890 0.671 0.729 RESID 26 (F): 0.581 -0.258 ----- -1.691 2.358 0.220 RESID 27 (S): -5.250 -0.865 ----- -0.493 -1.252 -1.807 RESID 28 (F): 11.213 0.814 ----- 5.755 1.284 2.477 RESID 29 (Y): -0.734 -0.175 ----- 1.212 0.992 0.996 RESID 30 (C): 2.355 0.015 ----- -2.322 18.158 -0.198 RESID 31 (P): ----- 0.226 ----- 1.338 -0.272 ----- RESID 32 (H): ----- 0.214 ----- -2.184 1.012 ----- RESID 33 (C): -0.116 0.217 ----- 0.501 7.643 0.317 RESID 34 (Y): 2.536 -1.586 ----- -2.108 -0.949 -0.375 RESID 35 (Q): 1.804 -0.275 ----- -0.404 -0.191 -0.544 RESID 36 (F): 4.956 -0.642 ----- 1.625 0.116 0.357 RESID 37 (E): 0.084 0.073 ----- 2.168 -0.016 -0.023 RESID 38 (E): -3.352 0.077 ----- -0.913 -1.763 -0.255 RESID 39 (V): -1.182 -0.133 ----- 1.485 -1.057 -0.336 RESID 40 (L): -4.416 -0.160 ----- 1.486 4.101 0.052 RESID 41 (H): -10.478 0.202 ----- -2.252 -1.774 -1.759 RESID 42 (V): -4.093 -0.502 ----- 2.065 -0.717 0.447 RESID 43 (S): 2.698 -0.264 ----- 1.841 0.629 -0.119 RESID 44 (D): 1.381 -0.393 ----- 2.851 -1.368 0.733 RESID 45 (N): -0.248 -0.178 ----- 1.050 0.714 0.095 RESID 46 (V): 1.226 -0.246 ----- 0.077 -0.258 1.085 RESID 47 (R): -0.768 -0.127 ----- 0.344 0.841 0.100 RESID 48 (Q): -2.755 -0.006 ----- -0.521 0.151 -0.217 RESID 49 (K): 1.461 -0.056 ----- -0.875 -0.710 -0.508 RESID 50 (L): -3.119 0.013 ----- -0.313 -1.015 -0.413 RESID 51 (P): ----- -0.045 ----- 0.052 -1.001 ----- RESID 52 (E): 4.424 0.116 ----- 0.442 0.557 0.248 RESID 53 (G): -0.056 ----- ----- -0.072 ----- 0.691 RESID 54 (T): -2.058 0.025 ----- 0.401 0.516 -0.068 RESID 55 (K): 4.096 -0.045 ----- -0.197 -0.081 0.644 RESID 56 (M): 5.741 0.430 ----- -0.342 0.369 0.298 RESID 57 (T): 10.290 -0.220 ----- 0.470 0.055 0.525 RESID 58 (K): 4.206 0.639 ----- -2.767 1.389 0.379 RESID 59 (Y): 5.560 0.942 ----- -3.954 0.930 0.758 RESID 60 (H): 7.410 -0.446 ----- 1.706 -0.488 1.404 RESID 61 (V): -0.314 0.178 ----- -2.098 -1.527 -1.486 RESID 62 (E): ----- -0.317 ----- 0.146 0.361 ----- RESID 63 (F): -9.819 0.221 ----- -1.047 -1.371 -1.586 RESID 64 (L): 0.148 0.285 ----- -0.267 -1.704 -0.850 RESID 65 (G): 1.224 ----- ----- -0.683 ----- 0.072 RESID 66 (P): ----- 0.106 ----- 0.383 -0.484 ----- RESID 67 (L): -4.912 0.891 ----- -1.362 -0.203 -0.414 RESID 68 (G): -1.063 ----- ----- 2.114 ----- -0.254 RESID 69 (K): 3.709 0.038 ----- 2.853 -0.453 0.874 RESID 70 (D): 3.035 0.200 ----- 0.811 1.121 1.097 RESID 71 (L): -1.041 0.441 ----- -0.363 1.654 1.206 RESID 72 (T): 6.394 1.072 ----- 1.852 0.532 0.232 RESID 73 (Q): 5.742 -0.357 ----- 1.140 -2.889 0.154 RESID 74 (A): -0.014 -0.074 ----- -0.316 0.597 0.697 RESID 75 (W): 0.830 0.548 ----- -1.333 -0.349 -0.146 RESID 76 (A): -2.095 0.017 ----- -0.352 1.926 -0.091 RESID 77 (V): 0.837 -0.377 ----- 0.718 -0.493 0.576 RESID 78 (A): -0.729 -0.148 ----- -0.417 -0.666 0.866 RESID 79 (I): -0.177 0.120 ----- -0.644 0.549 0.024 RESID 80 (A): 2.837 -0.131 ----- 0.189 -0.753 0.864 RESID 81 (L): -3.163 0.031 ----- -0.335 0.780 0.723 RESID 82 (G): 3.903 ----- ----- 1.214 ----- 0.184 RESID 83 (V): -1.974 0.468 ----- -1.592 -1.312 0.453 RESID 84 (E): 3.477 -0.177 ----- 1.094 0.926 1.953 RESID 85 (D): -1.764 0.116 ----- -0.857 -0.359 0.141 RESID 86 (K): 2.131 0.358 ----- -1.197 0.603 -0.062 RESID 87 (I): -2.413 -0.197 ----- -0.544 2.915 -0.112 RESID 88 (T): 1.856 -0.687 ----- 4.888 -2.194 -0.193 RESID 89 (A): -1.276 -0.094 ----- 0.703 -1.408 1.295 RESID 90 (P): ----- 0.115 ----- -0.284 -0.012 ----- RESID 91 (M): 0.559 0.131 ----- -1.629 -2.257 0.359 RESID 92 (F): 3.298 0.280 ----- 3.370 0.956 -0.302 RESID 93 (E): -2.971 0.015 ----- -0.508 0.046 0.255 RESID 94 (A): 4.259 -0.138 ----- 0.711 -0.107 0.562 RESID 95 (V): -1.007 -0.109 ----- 1.120 -0.807 1.184 RESID 96 (Q): -4.691 0.254 ----- 0.743 0.448 -0.168 RESID 97 (K): -1.717 0.531 ----- -1.477 -0.411 0.530 RESID 98 (T): 1.001 0.038 ----- -0.805 -2.043 0.444 RESID 99 (Q): -1.369 0.126 ----- -0.128 -0.785 -1.089 RESID 100 (T): -5.777 0.178 ----- -3.238 -1.095 0.727 RESID 101 (V): -0.501 0.342 ----- -2.402 0.118 -0.522 RESID 102 (Q): 1.782 -0.046 ----- -0.860 -1.355 1.039 RESID 103 (S): 0.852 -0.014 ----- -0.746 0.622 -0.027 RESID 104 (V): -2.180 0.018 ----- -0.282 -0.427 0.190 RESID 105 (A): 5.702 -0.047 ----- 0.414 0.435 -0.280 RESID 106 (D): -0.697 -0.280 ----- 0.212 1.643 -0.716 RESID 107 (I): 0.519 -0.644 ----- 1.248 -0.086 0.111 RESID 108 (R): 0.042 -0.676 ----- -0.258 0.862 -1.245 RESID 109 (K): -2.371 -0.161 ----- 0.129 0.565 -0.201 RESID 110 (V): -0.748 -0.095 ----- 0.160 0.209 -0.286 RESID 111 (F): -0.868 -0.237 ----- -0.930 0.106 -0.278 RESID 112 (V): 2.440 0.575 ----- -0.999 -0.037 0.868 RESID 113 (D): 1.549 0.033 ----- -0.563 -1.231 0.416 RESID 114 (A): 2.152 0.197 ----- -0.104 -0.430 -0.461 RESID 115 (G): -1.104 ----- ----- 0.300 ----- 0.183 RESID 116 (V): 5.423 -0.321 ----- 1.139 -3.842 0.543 RESID 117 (K): 3.959 -0.139 ----- 0.521 -1.689 0.313 RESID 118 (G): 2.982 ----- ----- 0.525 ----- 0.355 RESID 119 (E): 0.357 -0.054 ----- 0.963 -0.129 0.832 RESID 120 (D): 1.696 -0.080 ----- 0.115 -2.620 -0.459 RESID 121 (Y): 2.090 -0.282 ----- 0.327 -0.445 0.150 RESID 122 (D): 1.633 -0.271 ----- 1.434 -1.196 0.550 RESID 123 (A): -0.806 -0.093 ----- 0.663 -1.386 0.255 RESID 124 (A): -2.624 0.052 ----- -0.710 0.430 -0.650 RESID 125 (W): 0.407 -0.946 ----- 0.930 -0.990 1.031 RESID 126 (N): -1.116 0.128 ----- -0.196 1.663 -0.987 RESID 127 (S): 0.883 -0.096 ----- 1.400 0.574 0.071 RESID 128 (F): ----- -0.037 ----- 0.186 -0.878 ----- RESID 129 (V): 1.227 0.029 ----- -1.230 0.782 0.714 RESID 130 (V): 3.792 -0.105 ----- 0.747 0.354 -0.447 RESID 131 (K): 2.013 -0.019 ----- 0.920 0.527 0.434 RESID 132 (S): 0.704 0.062 ----- -0.461 -0.640 0.202 RESID 133 (L): 2.215 0.257 ----- -0.539 2.117 0.378 RESID 134 (V): 3.958 -0.406 ----- 1.983 -0.269 0.282 RESID 135 (A): 1.938 0.282 ----- -0.522 -0.574 -0.496 RESID 136 (Q): 0.655 0.075 ----- 0.470 0.404 0.634 RESID 137 (Q): 2.637 -0.638 ----- 1.659 1.863 0.313 RESID 138 (E): -0.211 -0.140 ----- -0.493 -0.192 -0.647 RESID 139 (K): 3.186 -0.002 ----- 0.778 0.188 0.471 RESID 140 (A): 2.790 -0.539 ----- 2.217 -2.368 0.683 RESID 141 (A): -1.666 -0.415 ----- 1.895 -2.409 -0.828 RESID 142 (A): 2.010 -0.230 ----- 2.018 -1.365 -0.372 RESID 143 (D): 1.972 -0.155 ----- 2.089 -1.016 1.118 RESID 144 (L): ----- 0.220 ----- -0.927 1.834 ----- RESID 145 (Q): -1.560 -0.590 ----- -0.442 -2.744 -0.158 RESID 146 (L): -1.748 -0.339 ----- 0.416 0.361 -0.699 RESID 147 (Q): 8.758 0.510 ----- -1.231 3.277 0.760 RESID 148 (G): -0.656 ----- ----- 0.675 ----- -0.654 RESID 149 (V): -9.225 -0.068 ----- -0.598 1.945 0.179 RESID 150 (P): ----- -0.109 ----- -0.459 2.393 ----- RESID 151 (A): 1.120 0.198 ----- 0.415 2.137 -0.493 RESID 152 (M): 0.799 0.569 ----- 0.073 1.369 0.181 RESID 153 (Y): 0.203 0.223 ----- -0.433 1.510 0.353 RESID 154 (V): 3.016 ----- ----- ----- -0.339 0.453 RESID 155 (N): ----- 0.430 ----- -0.575 -1.313 ----- RESID 156 (G): 1.158 ----- ----- 0.547 ----- 0.661 RESID 157 (K): -4.529 0.128 ----- 1.030 3.046 0.404 RESID 158 (Y): -1.309 0.142 ----- -1.408 0.718 -0.231 RESID 159 (Q): 4.423 -0.363 ----- -0.213 -1.457 0.944 RESID 160 (L): 7.086 -0.302 ----- -1.399 -1.073 0.378 RESID 161 (N): -3.135 0.241 ----- -0.087 -0.701 -0.354 RESID 162 (P): ----- 0.080 ----- -0.256 -0.258 ----- RESID 163 (Q): -1.324 -0.031 ----- 0.565 -0.638 0.037 RESID 164 (G): 0.768 ----- ----- -0.357 ----- 0.280 RESID 165 (M): 1.204 -0.068 ----- 0.056 -1.694 -0.323 RESID 166 (D): 0.825 -0.044 ----- -0.328 -0.832 0.013 RESID 167 (T): -2.727 -0.463 ----- -0.860 -0.720 -0.498 RESID 168 (S): 2.770 -0.353 ----- 1.475 -0.714 0.338 RESID 169 (N): 0.089 -0.063 ----- -1.115 0.742 -1.048 RESID 170 (M): 8.048 0.542 ----- -1.439 2.517 0.794 RESID 171 (D): 0.415 -0.006 ----- -0.492 -1.200 0.083 RESID 172 (V): 4.076 -0.049 ----- -0.387 0.624 -0.428 RESID 173 (F): 0.710 -0.042 ----- 0.583 0.491 0.487 RESID 174 (V): -1.066 -0.203 ----- 1.408 0.541 0.407 RESID 175 (A): -1.452 0.168 ----- -0.235 -0.466 -0.643 RESID 176 (Q): 3.465 0.019 ----- 1.085 -0.876 1.138 RESID 177 (Y): 5.198 -0.440 ----- -0.242 -0.230 1.257 RESID 178 (A): 0.362 0.056 ----- 0.434 0.132 0.406 RESID 179 (D): 0.022 0.016 ----- 0.274 0.768 0.547 RESID 180 (T): 1.304 0.221 ----- 2.110 -0.870 0.346 RESID 181 (V): 0.684 -0.330 ----- 1.497 -0.173 -0.592 RESID 182 (K): 1.150 -0.424 ----- 1.807 0.429 0.190 RESID 183 (Q): -3.934 -0.010 ----- 0.645 0.715 0.287 RESID 184 (L): 0.923 -0.176 ----- 0.368 0.577 0.380 RESID 185 (V): 4.376 -0.225 ----- 0.213 -0.168 1.038 RESID 186 (E): 0.854 -0.245 ----- 0.992 -0.018 -0.179 RESID 187 (K): 1.433 -0.290 ----- 2.287 1.034 0.284 DATA CS_STAT_INFO N RMS: 3.388 ppm Count: 168 Average Difference: -0.847 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 195 Average Difference: 0.014 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 184 Average Difference: -0.129 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.955 ppm Count: 174 Average Difference: -0.074 +/- 1.959 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 168 Average Difference: -0.166 +/- 0.641 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.834 -0.063 RESID 0 (N): CA 53.288 53.288 53.142 0.146 RESID 0 (N): CB 38.921 38.921 39.023 -0.102 RESID 1 (A): N 125.275 125.275 123.167 2.108 RESID 1 (A): HA 4.319 4.319 4.165 0.154 RESID 1 (A): CA 52.033 52.033 52.437 -0.404 RESID 1 (A): CB 19.124 19.124 17.135 1.989 RESID 1 (A): H 8.441 8.441 8.179 0.262 RESID 2 (Q): N 121.120 121.120 118.924 2.196 RESID 2 (Q): HA 4.479 4.479 4.521 -0.042 RESID 2 (Q): CA 55.413 55.413 55.464 -0.051 RESID 2 (Q): CB 29.494 29.494 32.133 -2.639 RESID 2 (Q): H 8.334 8.334 8.131 0.203 RESID 3 (I): N 120.380 120.380 121.104 -0.724 RESID 3 (I): HA 4.411 4.411 4.688 -0.277 RESID 3 (I): CA 60.793 60.793 59.683 1.110 RESID 3 (I): CB 39.691 39.691 40.321 -0.630 RESID 3 (I): H 8.197 8.197 8.286 -0.089 RESID 4 (T): N 120.223 120.223 119.476 0.747 RESID 4 (T): HA 4.566 4.566 4.519 0.047 RESID 4 (T): CA 61.500 61.500 61.393 0.107 RESID 4 (T): CB 71.727 71.727 70.783 0.944 RESID 4 (T): H 9.119 9.119 8.356 0.763 RESID 5 (D): N 128.193 128.193 124.884 3.309 RESID 5 (D): HA 3.146 3.146 3.044 0.102 RESID 5 (D): CA 55.349 55.349 54.503 0.846 RESID 5 (D): CB 41.001 41.001 39.496 1.505 RESID 5 (D): H 8.510 8.510 8.674 -0.164 RESID 6 (G): N 117.400 117.400 114.571 2.829 RESID 6 (G): CA 44.982 44.982 45.154 -0.172 RESID 6 (G): H 8.608 8.608 8.737 -0.129 RESID 7 (K): N 122.122 122.122 120.127 1.995 RESID 7 (K): HA 4.602 4.602 4.499 0.103 RESID 7 (K): CA 56.664 56.664 56.501 0.163 RESID 7 (K): CB 31.763 31.763 33.626 -1.863 RESID 7 (K): H 8.131 8.131 7.601 0.530 RESID 8 (Q): N 115.920 115.920 116.075 -0.155 RESID 8 (Q): HA 4.129 4.129 4.395 -0.266 RESID 8 (Q): CA 59.067 59.067 57.363 1.704 RESID 8 (Q): CB 27.086 27.086 30.423 -3.337 RESID 8 (Q): H 8.548 8.548 7.718 0.830 RESID 9 (Y): N 112.118 112.118 113.611 -1.493 RESID 9 (Y): HA 5.118 5.118 5.397 -0.279 RESID 9 (Y): CA 54.738 54.738 55.735 -0.997 RESID 9 (Y): CB 41.177 41.177 41.233 -0.056 RESID 9 (Y): H 7.572 7.572 7.365 0.207 RESID 10 (I): N 119.488 119.488 118.607 0.881 RESID 10 (I): HA 4.581 4.581 4.508 0.073 RESID 10 (I): CA 58.998 58.998 58.429 0.569 RESID 10 (I): CB 42.003 42.003 41.555 0.448 RESID 10 (I): H 9.365 9.365 9.179 0.186 RESID 11 (T): N 126.054 126.054 118.403 7.651 RESID 11 (T): HA 4.837 4.837 5.297 -0.460 RESID 11 (T): CA 63.376 63.376 61.424 1.952 RESID 11 (T): CB 68.487 68.487 69.918 -1.431 RESID 11 (T): H 9.153 9.153 8.220 0.933 RESID 12 (L): N 129.370 129.370 125.397 3.973 RESID 12 (L): HA 4.249 4.249 4.327 -0.078 RESID 12 (L): CA 55.286 55.286 55.438 -0.152 RESID 12 (L): CB 41.506 41.506 42.369 -0.863 RESID 12 (L): H 8.636 8.636 8.429 0.207 RESID 13 (D): N 122.179 122.179 122.575 -0.396 RESID 13 (D): HA 4.438 4.438 4.474 -0.036 RESID 13 (D): CA 55.724 55.724 56.050 -0.327 RESID 13 (D): CB 40.885 40.885 41.229 -0.344 RESID 13 (D): H 8.494 8.494 8.740 -0.246 RESID 14 (K): N 119.361 119.361 119.584 -0.223 RESID 14 (K): HA 4.762 4.762 4.832 -0.070 RESID 14 (K): CA 52.487 52.487 53.464 -0.977 RESID 14 (K): CB 32.903 32.903 32.972 -0.069 RESID 14 (K): H 7.714 7.714 8.272 -0.558 RESID 15 (P): HA 4.603 4.603 4.582 0.021 RESID 15 (P): CA 62.261 62.261 62.841 -0.580 RESID 15 (P): CB 32.697 32.697 30.252 2.445 RESID 16 (I): HA 4.362 4.362 4.249 0.113 RESID 16 (I): CA 58.576 58.576 60.461 -1.885 RESID 16 (I): CB 38.242 38.242 39.434 -1.192 RESID 17 (A): N 130.287 130.287 125.433 4.854 RESID 17 (A): HA 4.348 4.348 4.032 0.316 RESID 17 (A): CA 52.651 52.651 53.310 -0.659 RESID 17 (A): CB 19.344 19.344 17.463 1.881 RESID 17 (A): H 8.396 8.396 8.738 -0.342 RESID 18 (G): CA 45.218 45.218 44.748 0.470 RESID 20 (P): HA 4.401 4.401 4.292 0.109 RESID 20 (P): CA 63.392 63.392 63.958 -0.566 RESID 20 (P): CB 31.678 31.678 31.920 -0.242 RESID 23 (L): HA 5.038 5.038 4.546 0.492 RESID 23 (L): CA 52.966 52.966 54.683 -1.717 RESID 23 (L): CB 46.113 46.113 46.586 -0.473 RESID 24 (E): N 127.720 127.720 121.116 6.604 RESID 24 (E): HA 5.605 5.605 5.442 0.163 RESID 24 (E): CA 53.438 53.438 55.158 -1.720 RESID 24 (E): CB 33.704 33.704 33.443 0.261 RESID 24 (E): H 8.973 8.973 8.211 0.762 RESID 25 (F): N 121.108 121.108 121.545 -0.437 RESID 25 (F): HA 6.066 6.066 5.784 0.282 RESID 25 (F): CA 55.945 55.945 57.088 -1.143 RESID 25 (F): CB 44.006 44.006 43.409 0.597 RESID 25 (F): H 9.266 9.266 9.185 0.081 RESID 26 (F): N 120.125 120.125 121.594 -1.469 RESID 26 (F): HA 4.781 4.781 5.061 -0.280 RESID 26 (F): CA 54.838 54.838 56.105 -1.267 RESID 26 (F): CB 43.604 43.604 41.057 2.547 RESID 26 (F): H 8.957 8.957 9.213 -0.256 RESID 27 (S): N 109.643 109.643 114.654 -5.011 RESID 27 (S): HA 3.584 3.584 4.453 -0.869 RESID 27 (S): CA 54.556 54.556 55.669 -1.113 RESID 27 (S): CB 64.711 64.711 65.475 -0.764 RESID 27 (S): H 6.543 6.543 8.279 -1.736 RESID 28 (F): N 132.096 132.096 118.861 13.235 RESID 28 (F): HA 4.367 4.367 3.733 0.634 RESID 28 (F): CA 62.530 62.530 55.734 6.796 RESID 28 (F): CB 38.643 38.643 37.613 1.030 RESID 28 (F): H 11.199 11.199 8.609 2.590 RESID 29 (Y): N 115.582 115.582 118.322 -2.740 RESID 29 (Y): HA 4.369 4.369 4.506 -0.137 RESID 29 (Y): CA 59.845 59.845 58.580 1.265 RESID 29 (Y): CB 39.781 39.781 38.986 0.795 RESID 29 (Y): H 8.619 8.619 7.780 0.839 RESID 30 (C): N 121.025 121.025 119.297 1.728 RESID 30 (C): HA 5.006 5.006 4.756 0.250 RESID 30 (C): CA 52.459 52.459 56.090 -3.631 RESID 30 (C): CB 46.378 46.378 27.212 19.166 RESID 30 (C): H 7.284 7.284 8.044 -0.760 RESID 31 (P): HA 5.077 5.077 4.766 0.311 RESID 31 (P): CA 65.973 65.973 64.553 1.420 RESID 31 (P): CB 32.208 32.208 32.308 -0.100 RESID 32 (H): HA 4.604 4.604 4.365 0.239 RESID 32 (H): CA 58.447 58.447 60.560 -2.113 RESID 32 (H): CB 30.054 30.054 28.965 1.089 RESID 33 (C): N 117.365 117.365 117.226 0.139 RESID 33 (C): HA 4.539 4.539 4.203 0.336 RESID 33 (C): CA 63.192 63.192 61.035 2.157 RESID 33 (C): CB 33.843 33.843 25.773 8.070 RESID 33 (C): H 8.921 8.921 8.584 0.337 RESID 34 (Y): N 123.491 123.491 122.858 0.633 RESID 34 (Y): HA 2.762 2.762 4.425 -1.663 RESID 34 (Y): CA 60.433 60.433 62.591 -2.158 RESID 34 (Y): CB 37.485 37.485 38.418 -0.933 RESID 34 (Y): H 7.650 7.650 7.827 -0.177 RESID 35 (Q): N 118.639 118.639 117.274 1.365 RESID 35 (Q): HA 3.712 3.712 3.965 -0.253 RESID 35 (Q): CA 58.410 58.410 58.919 -0.508 RESID 35 (Q): CB 27.933 27.933 28.358 -0.425 RESID 35 (Q): H 7.641 7.641 8.120 -0.479 RESID 36 (F): N 121.254 121.254 116.662 4.592 RESID 36 (F): HA 4.030 4.030 4.227 -0.197 RESID 36 (F): CA 60.801 60.801 60.191 0.610 RESID 36 (F): CB 38.919 38.919 38.563 0.356 RESID 36 (F): H 8.721 8.721 8.497 0.224 RESID 37 (E): N 116.279 116.279 115.092 1.187 RESID 37 (E): HA 4.327 4.327 4.284 0.043 RESID 37 (E): CA 57.784 57.784 56.353 1.431 RESID 37 (E): CB 30.856 30.856 31.594 -0.738 RESID 37 (E): H 7.705 7.705 7.732 -0.027 RESID 38 (E): N 112.285 112.285 116.318 -4.033 RESID 38 (E): HA 4.006 4.006 4.293 -0.287 RESID 38 (E): CA 55.578 55.578 56.715 -1.137 RESID 38 (E): CB 29.783 29.783 32.371 -2.588 RESID 38 (E): H 7.870 7.870 8.045 -0.175 RESID 39 (V): N 117.365 117.365 118.081 -0.716 RESID 39 (V): HA 4.008 4.008 4.133 -0.125 RESID 39 (V): CA 63.965 63.965 62.994 0.971 RESID 39 (V): CB 32.360 32.360 32.922 -0.562 RESID 39 (V): H 6.850 6.850 7.801 -0.951 RESID 40 (L): N 116.098 116.098 116.449 -0.351 RESID 40 (L): HA 4.093 4.093 4.166 -0.073 RESID 40 (L): CA 55.099 55.099 55.387 -0.288 RESID 40 (L): CB 43.113 43.113 42.027 1.086 RESID 40 (L): H 8.171 8.171 7.917 0.254 RESID 41 (H): N 111.930 111.930 115.026 -3.096 RESID 41 (H): HA 4.506 4.506 4.273 0.233 RESID 41 (H): CA 55.467 55.467 57.243 -1.776 RESID 41 (H): CB 25.603 25.603 26.774 -1.171 RESID 41 (H): H 6.459 6.459 7.355 -0.896 RESID 42 (V): N 120.465 120.465 120.871 -0.406 RESID 42 (V): HA 3.028 3.028 3.471 -0.443 RESID 42 (V): CA 67.972 67.972 66.291 1.681 RESID 42 (V): CB 30.886 30.886 31.467 -0.581 RESID 42 (V): H 8.621 8.621 8.224 0.397 RESID 43 (S): N 113.968 113.968 115.735 -1.767 RESID 43 (S): HA 4.002 4.002 3.944 0.058 RESID 43 (S): CA 61.242 61.242 62.271 -1.029 RESID 43 (S): CB 62.565 62.565 62.745 -0.180 RESID 43 (S): H 8.040 8.040 7.916 0.124 RESID 44 (D): N 121.731 121.731 121.009 0.722 RESID 44 (D): HA 4.414 4.414 4.382 0.032 RESID 44 (D): CA 57.232 57.232 57.406 -0.174 RESID 44 (D): CB 41.032 41.032 40.620 0.412 RESID 44 (D): H 8.215 8.215 8.719 -0.504 RESID 45 (N): N 118.906 118.906 117.734 1.172 RESID 45 (N): HA 4.272 4.272 4.524 -0.252 RESID 45 (N): CA 57.322 57.322 56.054 1.268 RESID 45 (N): CB 39.627 39.627 38.942 0.685 RESID 45 (N): H 7.860 7.860 7.785 0.075 RESID 46 (V): N 119.934 119.934 118.868 1.066 RESID 46 (V): HA 3.465 3.465 3.792 -0.327 RESID 46 (V): CA 66.801 66.801 65.428 1.373 RESID 46 (V): CB 31.349 31.349 31.300 0.049 RESID 46 (V): H 8.583 8.583 8.235 0.348 RESID 47 (R): N 119.655 119.655 121.009 -1.354 RESID 47 (R): HA 3.821 3.821 3.947 -0.126 RESID 47 (R): CA 59.802 59.802 59.622 0.180 RESID 47 (R): CB 30.338 30.338 29.908 0.430 RESID 47 (R): H 8.522 8.522 8.411 0.111 RESID 48 (Q): N 115.072 115.072 117.333 -2.261 RESID 48 (Q): HA 4.118 4.118 4.171 -0.053 RESID 48 (Q): CA 57.729 57.729 58.151 -0.422 RESID 48 (Q): CB 29.010 29.010 28.726 0.284 RESID 48 (Q): H 7.605 7.605 7.828 -0.223 RESID 49 (K): N 116.858 116.858 115.305 1.553 RESID 49 (K): HA 4.422 4.422 4.542 -0.120 RESID 49 (K): CA 54.805 54.805 55.640 -0.835 RESID 49 (K): CB 33.648 33.648 33.783 -0.135 RESID 49 (K): H 7.460 7.460 8.109 -0.649 RESID 50 (L): N 119.786 119.786 123.022 -3.236 RESID 50 (L): HA 4.399 4.399 4.375 0.024 RESID 50 (L): CA 52.928 52.928 53.331 -0.403 RESID 50 (L): CB 40.954 40.954 41.885 -0.931 RESID 50 (L): H 7.215 7.215 7.415 -0.200 RESID 51 (P): HA 4.476 4.476 4.642 -0.166 RESID 51 (P): CA 62.272 62.272 61.853 0.419 RESID 51 (P): CB 31.454 31.454 32.450 -0.997 RESID 52 (E): N 126.400 126.400 118.933 7.467 RESID 52 (E): HA 4.100 4.100 4.146 -0.046 RESID 52 (E): CA 58.115 58.115 56.921 1.194 RESID 52 (E): CB 29.336 29.336 27.521 1.815 RESID 52 (E): H 8.935 8.935 8.646 0.289 RESID 53 (G): N 113.671 113.671 112.015 1.656 RESID 53 (G): CA 44.846 44.846 45.373 -0.527 RESID 53 (G): H 8.948 8.948 8.424 0.524 RESID 54 (T): N 118.129 118.129 116.310 1.819 RESID 54 (T): HA 4.161 4.161 4.027 0.134 RESID 54 (T): CA 63.707 63.707 64.458 -0.751 RESID 54 (T): CB 68.784 68.784 69.501 -0.717 RESID 54 (T): H 7.696 7.696 7.664 0.032 RESID 55 (K): N 129.892 129.892 119.474 10.418 RESID 55 (K): HA 4.375 4.375 3.958 0.417 RESID 55 (K): CA 55.835 55.835 57.077 -1.242 RESID 55 (K): CB 33.448 33.448 32.944 0.504 RESID 55 (K): H 8.757 8.757 8.131 0.626 RESID 56 (M): N 125.391 125.391 122.861 2.530 RESID 56 (M): HA 5.258 5.258 4.692 0.566 RESID 56 (M): CA 54.436 54.436 55.308 -0.872 RESID 56 (M): CB 34.394 34.394 33.979 0.415 RESID 56 (M): H 8.512 8.512 8.553 -0.041 RESID 57 (T): N 124.711 124.711 117.932 6.779 RESID 57 (T): HA 4.390 4.390 4.576 -0.186 RESID 57 (T): CA 61.942 61.942 60.667 1.275 RESID 57 (T): CB 70.952 70.952 70.254 0.698 RESID 57 (T): H 8.830 8.830 8.271 0.559 RESID 58 (K): N 126.113 126.113 121.941 4.172 RESID 58 (K): HA 5.282 5.282 4.598 0.684 RESID 58 (K): CA 54.501 54.501 57.034 -2.533 RESID 58 (K): CB 35.417 35.417 33.789 1.628 RESID 58 (K): H 8.739 8.739 8.363 0.376 RESID 59 (Y): N 127.472 127.472 122.595 4.877 RESID 59 (Y): HA 5.626 5.626 5.643 -0.017 RESID 59 (Y): CA 51.825 51.825 54.796 -2.971 RESID 59 (Y): CB 40.685 40.685 40.211 0.474 RESID 59 (Y): H 9.524 9.524 8.983 0.541 RESID 60 (H): N 123.656 123.656 117.536 6.120 RESID 60 (H): HA 4.384 4.384 5.250 -0.866 RESID 60 (H): CA 55.467 55.467 52.997 2.470 RESID 60 (H): CB 30.819 30.819 31.425 -0.606 RESID 60 (H): H 9.284 9.284 8.269 1.015 RESID 61 (V): N 112.397 112.397 114.557 -2.160 RESID 61 (V): HA 4.737 4.737 4.616 0.121 RESID 61 (V): CA 58.079 58.079 60.176 -2.097 RESID 61 (V): CB 33.885 33.885 35.169 -1.284 RESID 61 (V): H 6.262 6.262 7.954 -1.692 RESID 62 (E): HA 4.041 4.041 4.549 -0.508 RESID 62 (E): CA 56.328 56.328 56.799 -0.471 RESID 62 (E): CB 29.752 29.752 28.214 1.538 RESID 63 (F): N 111.215 111.215 119.081 -7.866 RESID 63 (F): HA 4.571 4.571 4.607 -0.036 RESID 63 (F): CA 57.709 57.709 57.810 -0.101 RESID 63 (F): CB 37.605 37.605 42.580 -4.974 RESID 63 (F): H 6.419 6.419 7.636 -1.217 RESID 64 (L): N 119.701 119.701 121.121 -1.420 RESID 64 (L): HA 4.695 4.695 3.965 0.730 RESID 64 (L): CA 53.812 53.812 55.067 -1.255 RESID 64 (L): CB 44.338 44.338 41.950 2.388 RESID 64 (L): H 6.396 6.396 8.152 -1.756 RESID 65 (G): N 108.957 108.957 108.984 -0.027 RESID 65 (G): CA 43.178 43.178 44.165 -0.987 RESID 65 (G): H 8.084 8.084 7.862 0.222 RESID 66 (P): HA 4.411 4.411 4.296 0.115 RESID 66 (P): CA 64.995 64.995 64.864 0.131 RESID 66 (P): CB 31.791 31.791 32.142 -0.351 RESID 67 (L): N 114.479 114.479 118.546 -4.067 RESID 67 (L): HA 5.467 5.467 4.612 0.855 RESID 67 (L): CA 52.893 52.893 54.391 -1.498 RESID 67 (L): CB 40.438 40.438 40.966 -0.528 RESID 67 (L): H 7.484 7.484 7.759 -0.275 RESID 68 (G): N 108.957 108.957 109.094 -0.137 RESID 68 (G): CA 49.507 49.507 47.114 2.393 RESID 68 (G): H 7.659 7.659 8.028 -0.369 RESID 69 (K): N 124.459 124.459 121.193 3.266 RESID 69 (K): HA 4.046 4.046 4.253 -0.207 RESID 69 (K): CA 61.036 61.036 57.821 3.215 RESID 69 (K): CB 31.592 31.592 32.032 -0.440 RESID 69 (K): H 9.149 9.149 8.180 0.969 RESID 70 (D): N 122.631 122.631 121.023 1.608 RESID 70 (D): HA 4.715 4.715 4.555 0.160 RESID 70 (D): CA 57.895 57.895 57.581 0.314 RESID 70 (D): CB 42.157 42.157 40.266 1.891 RESID 70 (D): H 8.519 8.519 7.464 1.055 RESID 71 (L): N 119.276 119.276 120.090 -0.814 RESID 71 (L): HA 4.237 4.237 3.724 0.513 RESID 71 (L): CA 57.277 57.277 58.403 -1.126 RESID 71 (L): CB 43.077 43.077 41.358 1.719 RESID 71 (L): H 9.421 9.421 8.416 1.005 RESID 72 (T): N 119.204 119.204 114.219 4.985 RESID 72 (T): HA 4.033 4.033 3.456 0.577 RESID 72 (T): CA 67.403 67.403 66.519 0.884 RESID 72 (T): CB 68.170 68.170 68.023 0.147 RESID 72 (T): H 7.762 7.762 7.334 0.428 RESID 73 (Q): N 125.845 125.845 121.326 4.519 RESID 73 (Q): HA 3.663 3.663 3.680 -0.017 RESID 73 (Q): CA 59.403 59.403 58.529 0.874 RESID 73 (Q): CB 25.559 25.559 28.239 -2.680 RESID 73 (Q): H 7.822 7.822 7.604 0.218 RESID 74 (A): N 123.013 123.013 121.992 1.021 RESID 74 (A): HA 4.133 4.133 4.180 -0.047 RESID 74 (A): CA 54.904 54.904 54.953 -0.049 RESID 74 (A): CB 19.150 19.150 18.283 0.867 RESID 74 (A): H 8.966 8.966 8.181 0.785 RESID 75 (W): N 120.717 120.717 119.601 1.116 RESID 75 (W): HA 4.899 4.899 4.356 0.543 RESID 75 (W): CA 59.072 59.072 59.872 -0.800 RESID 75 (W): CB 29.591 29.591 29.983 -0.392 RESID 75 (W): H 8.932 8.932 8.762 0.170 RESID 76 (A): N 119.394 119.394 121.045 -1.651 RESID 76 (A): HA 3.975 3.975 3.899 0.076 RESID 76 (A): CA 54.878 54.878 55.134 -0.256 RESID 76 (A): CB 20.165 20.165 17.959 2.205 RESID 76 (A): H 7.650 7.650 7.977 -0.327 RESID 77 (V): N 119.658 119.658 118.757 0.901 RESID 77 (V): HA 3.224 3.224 3.632 -0.408 RESID 77 (V): CA 66.908 66.908 66.481 0.427 RESID 77 (V): CB 30.117 30.117 30.879 -0.762 RESID 77 (V): H 8.074 8.074 7.617 0.457 RESID 78 (A): N 121.951 121.951 122.592 -0.641 RESID 78 (A): HA 4.024 4.024 4.109 -0.085 RESID 78 (A): CA 54.841 54.841 55.070 -0.229 RESID 78 (A): CB 17.499 17.499 18.053 -0.554 RESID 78 (A): H 8.421 8.421 7.639 0.782 RESID 79 (I): N 118.384 118.384 118.722 -0.338 RESID 79 (I): HA 3.616 3.616 3.654 -0.038 RESID 79 (I): CA 63.984 63.984 64.682 -0.698 RESID 79 (I): CB 38.196 38.196 37.754 0.442 RESID 79 (I): H 8.122 8.122 8.100 0.022 RESID 80 (A): N 124.708 124.708 121.664 3.044 RESID 80 (A): HA 3.978 3.978 4.080 -0.102 RESID 80 (A): CA 54.915 54.915 54.692 0.223 RESID 80 (A): CB 18.105 18.105 18.788 -0.683 RESID 80 (A): H 8.694 8.694 7.828 0.866 RESID 81 (L): N 114.303 114.303 115.924 -1.621 RESID 81 (L): HA 4.380 4.380 4.255 0.125 RESID 81 (L): CA 54.582 54.582 54.896 -0.314 RESID 81 (L): CB 43.212 43.212 42.696 0.517 RESID 81 (L): H 8.469 8.469 7.418 1.051 RESID 82 (G): N 112.196 112.196 107.027 5.169 RESID 82 (G): CA 46.958 46.958 45.241 1.717 RESID 82 (G): H 7.955 7.955 7.749 0.206 RESID 83 (V): N 109.426 109.426 111.853 -2.427 RESID 83 (V): HA 4.921 4.921 4.388 0.533 RESID 83 (V): CA 59.182 59.182 60.901 -1.719 RESID 83 (V): CB 31.441 31.441 32.431 -0.990 RESID 83 (V): H 8.267 8.267 7.826 0.441 RESID 84 (E): N 127.081 127.081 124.031 3.050 RESID 84 (E): HA 3.584 3.584 3.798 -0.214 RESID 84 (E): CA 61.356 61.356 60.649 0.707 RESID 84 (E): CB 28.970 28.970 28.256 0.714 RESID 84 (E): H 10.566 10.566 8.626 1.940 RESID 85 (D): N 117.467 117.467 115.646 1.821 RESID 85 (D): HA 4.587 4.587 4.528 0.059 RESID 85 (D): CA 56.279 56.279 55.832 0.447 RESID 85 (D): CB 39.732 39.732 40.359 -0.627 RESID 85 (D): H 8.946 8.946 8.709 0.237 RESID 86 (K): N 119.121 119.121 116.989 2.132 RESID 86 (K): HA 4.419 4.419 4.343 0.076 RESID 86 (K): CA 57.179 57.179 56.899 0.280 RESID 86 (K): CB 33.426 33.426 33.867 -0.441 RESID 86 (K): H 7.745 7.745 7.895 -0.150 RESID 87 (I): N 108.193 108.193 115.144 -6.951 RESID 87 (I): HA 4.238 4.238 4.447 -0.209 RESID 87 (I): CA 59.320 59.320 60.684 -1.364 RESID 87 (I): CB 40.000 40.000 38.005 1.995 RESID 87 (I): H 7.343 7.343 7.539 -0.196 RESID 88 (T): N 119.455 119.455 116.932 2.523 RESID 88 (T): HA 4.053 4.053 4.428 -0.375 RESID 88 (T): CA 69.780 69.780 64.757 5.023 RESID 88 (T): CB 68.491 68.491 69.076 -0.585 RESID 88 (T): H 7.746 7.746 7.796 -0.050 RESID 89 (A): N 123.122 123.122 124.390 -1.268 RESID 89 (A): HA 4.600 4.600 4.189 0.411 RESID 89 (A): CA 57.291 57.291 56.345 0.946 RESID 89 (A): CB 15.197 15.197 16.620 -1.423 RESID 89 (A): H 9.125 9.125 8.675 0.450 RESID 90 (P): HA 4.416 4.416 4.292 0.124 RESID 90 (P): CA 65.221 65.221 65.732 -0.511 RESID 90 (P): CB 31.411 31.411 31.265 0.146 RESID 91 (M): N 119.468 119.468 118.350 1.118 RESID 91 (M): HA 4.370 4.370 4.337 0.033 RESID 91 (M): CA 56.901 56.901 58.612 -1.711 RESID 91 (M): CB 30.059 30.059 32.390 -2.331 RESID 91 (M): H 8.176 8.176 7.787 0.389 RESID 92 (F): N 120.720 120.720 118.349 2.371 RESID 92 (F): HA 4.518 4.518 4.294 0.224 RESID 92 (F): CA 63.883 63.883 59.666 4.217 RESID 92 (F): CB 39.324 39.324 38.259 1.065 RESID 92 (F): H 8.650 8.650 8.719 -0.069 RESID 93 (E): N 117.705 117.705 120.998 -3.293 RESID 93 (E): HA 4.066 4.066 4.047 0.019 RESID 93 (E): CA 59.403 59.403 60.081 -0.678 RESID 93 (E): CB 29.642 29.642 29.767 -0.126 RESID 93 (E): H 8.240 8.240 8.539 -0.299 RESID 94 (A): N 123.067 123.067 119.365 3.702 RESID 94 (A): HA 4.451 4.451 4.498 -0.047 RESID 94 (A): CA 53.995 53.995 53.826 0.169 RESID 94 (A): CB 19.003 19.003 19.066 -0.063 RESID 94 (A): H 8.431 8.431 8.020 0.411 RESID 95 (V): N 115.582 115.582 115.929 -0.347 RESID 95 (V): HA 3.722 3.722 3.826 -0.104 RESID 95 (V): CA 65.804 65.804 63.995 1.809 RESID 95 (V): CB 31.739 31.739 32.404 -0.664 RESID 95 (V): H 8.467 8.467 7.489 0.978 RESID 96 (Q): N 113.295 113.295 118.901 -5.606 RESID 96 (Q): HA 4.551 4.551 4.236 0.315 RESID 96 (Q): CA 58.226 58.226 57.206 1.020 RESID 96 (Q): CB 30.679 30.679 30.618 0.061 RESID 96 (Q): H 8.184 8.184 8.384 -0.200 RESID 97 (K): N 118.621 118.621 119.909 -1.288 RESID 97 (K): HA 4.687 4.687 4.136 0.551 RESID 97 (K): CA 57.159 57.159 58.659 -1.500 RESID 97 (K): CB 32.542 32.542 33.053 -0.511 RESID 97 (K): H 8.231 8.231 7.710 0.521 RESID 98 (T): N 110.486 110.486 109.245 1.241 RESID 98 (T): HA 4.285 4.285 4.331 -0.046 RESID 98 (T): CA 62.420 62.420 62.358 0.062 RESID 98 (T): CB 68.343 68.343 70.749 -2.406 RESID 98 (T): H 8.612 8.612 8.023 0.589 RESID 99 (Q): N 115.751 115.751 117.994 -2.243 RESID 99 (Q): HA 4.185 4.185 4.049 0.136 RESID 99 (Q): CA 56.986 56.986 57.115 -0.129 RESID 99 (Q): CB 25.623 25.623 25.897 -0.274 RESID 99 (Q): H 6.979 6.979 8.129 -1.150 RESID 100 (T): N 108.660 108.660 113.950 -5.290 RESID 100 (T): HA 4.350 4.350 4.131 0.218 RESID 100 (T): CA 61.035 61.035 64.395 -3.360 RESID 100 (T): CB 68.306 68.306 69.415 -1.109 RESID 100 (T): H 8.362 8.362 7.738 0.624 RESID 101 (V): N 121.417 121.417 122.255 -0.838 RESID 101 (V): HA 4.193 4.193 3.870 0.323 RESID 101 (V): CA 61.967 61.967 64.655 -2.688 RESID 101 (V): CB 31.349 31.349 31.798 -0.449 RESID 101 (V): H 7.376 7.376 7.881 -0.505 RESID 102 (Q): N 127.472 127.472 123.990 3.482 RESID 102 (Q): HA 4.564 4.564 4.578 -0.014 RESID 102 (Q): CA 55.116 55.116 55.704 -0.588 RESID 102 (Q): CB 30.768 30.768 31.271 -0.503 RESID 102 (Q): H 9.583 9.583 8.767 0.816 RESID 103 (S): N 116.698 116.698 113.733 2.965 RESID 103 (S): HA 4.883 4.883 4.750 0.133 RESID 103 (S): CA 56.423 56.423 56.802 -0.379 RESID 103 (S): CB 66.834 66.834 65.932 0.902 RESID 103 (S): H 8.539 8.539 7.540 0.999 RESID 104 (V): N 120.375 120.375 123.373 -2.998 RESID 104 (V): HA 3.740 3.740 3.651 0.089 RESID 104 (V): CA 65.756 65.756 66.525 -0.770 RESID 104 (V): CB 30.929 30.929 31.610 -0.681 RESID 104 (V): H 8.929 8.929 8.995 -0.066 RESID 105 (A): N 125.255 125.255 117.163 8.092 RESID 105 (A): HA 4.000 4.000 3.930 0.070 RESID 105 (A): CA 54.906 54.906 53.429 1.477 RESID 105 (A): CB 18.053 18.053 17.645 0.408 RESID 105 (A): H 8.099 8.099 8.142 -0.043 RESID 106 (D): N 118.317 118.317 118.837 -0.520 RESID 106 (D): HA 4.375 4.375 4.725 -0.350 RESID 106 (D): CA 56.664 56.664 55.606 1.058 RESID 106 (D): CB 42.767 42.767 42.742 0.025 RESID 106 (D): H 7.603 7.603 7.703 -0.100 RESID 107 (I): N 120.210 120.210 121.531 -1.321 RESID 107 (I): HA 3.331 3.331 3.796 -0.465 RESID 107 (I): CA 65.609 65.609 65.389 0.220 RESID 107 (I): CB 37.890 37.890 37.744 0.146 RESID 107 (I): H 7.342 7.342 7.611 -0.269 RESID 108 (R): N 119.234 119.234 117.690 1.544 RESID 108 (R): HA 2.797 2.797 3.410 -0.613 RESID 108 (R): CA 58.656 58.656 58.267 0.389 RESID 108 (R): CB 29.842 29.842 28.373 1.469 RESID 108 (R): H 6.677 6.677 8.064 -1.387 RESID 109 (K): N 117.662 117.662 120.735 -3.073 RESID 109 (K): HA 3.846 3.846 3.992 -0.146 RESID 109 (K): CA 59.219 59.219 59.928 -0.709 RESID 109 (K): CB 31.974 31.974 32.224 -0.250 RESID 109 (K): H 7.164 7.164 7.845 -0.681 RESID 110 (V): N 118.257 118.257 119.198 -0.941 RESID 110 (V): HA 3.641 3.641 3.708 -0.067 RESID 110 (V): CA 66.062 66.062 65.703 0.359 RESID 110 (V): CB 31.224 31.224 31.671 -0.447 RESID 110 (V): H 7.269 7.269 7.648 -0.379 RESID 111 (F): N 118.699 118.699 119.508 -0.809 RESID 111 (F): HA 3.910 3.910 4.184 -0.274 RESID 111 (F): CA 61.480 61.480 62.264 -0.784 RESID 111 (F): CB 38.423 38.423 38.258 0.165 RESID 111 (F): H 7.411 7.411 7.776 -0.365 RESID 112 (V): N 121.527 121.527 119.140 2.387 RESID 112 (V): HA 4.611 4.611 4.015 0.596 RESID 112 (V): CA 64.719 64.719 65.686 -0.967 RESID 112 (V): CB 31.371 31.371 31.588 -0.217 RESID 112 (V): H 8.424 8.424 7.628 0.796 RESID 113 (D): N 124.032 124.032 122.433 1.599 RESID 113 (D): HA 4.447 4.447 4.429 0.018 RESID 113 (D): CA 56.678 56.678 57.058 -0.380 RESID 113 (D): CB 39.280 39.280 40.379 -1.099 RESID 113 (D): H 9.048 9.048 8.655 0.393 RESID 114 (A): N 121.399 121.399 119.058 2.341 RESID 114 (A): HA 4.467 4.467 4.290 0.177 RESID 114 (A): CA 51.878 51.878 52.338 -0.460 RESID 114 (A): CB 18.613 18.613 18.917 -0.304 RESID 114 (A): H 7.505 7.505 7.838 -0.333 RESID 115 (G): N 105.755 105.755 106.638 -0.883 RESID 115 (G): CA 45.103 45.103 44.725 0.378 RESID 115 (G): H 7.895 7.895 7.703 0.192 RESID 116 (V): N 124.542 124.542 119.447 5.095 RESID 116 (V): HA 4.020 4.020 4.298 -0.278 RESID 116 (V): CA 61.601 61.601 60.203 1.398 RESID 116 (V): CB 31.739 31.739 35.197 -3.458 RESID 116 (V): H 8.095 8.095 7.446 0.649 RESID 117 (K): N 128.363 128.363 126.359 2.004 RESID 117 (K): HA 4.183 4.183 4.331 -0.148 RESID 117 (K): CA 57.085 57.085 57.106 -0.021 RESID 117 (K): CB 31.812 31.812 32.773 -0.961 RESID 117 (K): H 9.102 9.102 8.846 0.256 RESID 118 (G): N 116.049 116.049 114.803 1.246 RESID 118 (G): CA 47.668 47.668 47.247 0.421 RESID 118 (G): H 9.300 9.300 9.132 0.168 RESID 119 (E): N 118.512 118.512 120.198 -1.686 RESID 119 (E): HA 4.226 4.226 4.128 0.098 RESID 119 (E): CA 59.523 59.523 59.319 0.204 RESID 119 (E): CB 28.813 28.813 28.908 -0.095 RESID 119 (E): H 9.501 9.501 8.723 0.778 RESID 120 (D): N 121.262 121.262 120.093 1.169 RESID 120 (D): HA 4.579 4.579 4.445 0.134 RESID 120 (D): CA 56.559 56.559 56.501 0.058 RESID 120 (D): CB 39.632 39.632 41.121 -1.489 RESID 120 (D): H 7.088 7.088 7.483 -0.395 RESID 121 (Y): N 123.619 123.619 121.270 2.349 RESID 121 (Y): HA 3.722 3.722 4.127 -0.405 RESID 121 (Y): CA 62.151 62.151 62.015 0.136 RESID 121 (Y): CB 38.002 38.002 38.558 -0.556 RESID 121 (Y): H 7.986 7.986 8.074 -0.088 RESID 122 (D): N 119.702 119.702 118.639 1.063 RESID 122 (D): HA 4.254 4.254 4.565 -0.311 RESID 122 (D): CA 57.122 57.122 56.356 0.766 RESID 122 (D): CB 39.611 39.611 40.885 -1.274 RESID 122 (D): H 8.812 8.812 8.381 0.431 RESID 123 (A): N 121.138 121.138 121.939 -0.801 RESID 123 (A): HA 4.226 4.226 4.303 -0.077 RESID 123 (A): CA 54.230 54.230 53.728 0.502 RESID 123 (A): CB 18.126 18.126 19.207 -1.081 RESID 123 (A): H 7.696 7.696 7.523 0.173 RESID 124 (A): N 120.299 120.299 122.639 -2.340 RESID 124 (A): HA 4.106 4.106 4.082 0.024 RESID 124 (A): CA 54.326 54.326 54.915 -0.589 RESID 124 (A): CB 18.565 18.565 18.160 0.405 RESID 124 (A): H 7.935 7.935 8.403 -0.468 RESID 125 (W): N 121.357 121.357 122.361 -1.004 RESID 125 (W): HA 3.476 3.476 4.241 -0.765 RESID 125 (W): CA 61.463 61.463 60.486 0.977 RESID 125 (W): CB 28.377 28.377 29.335 -0.958 RESID 125 (W): H 8.948 8.948 8.001 0.947 RESID 126 (N): N 110.817 110.817 113.707 -2.890 RESID 126 (N): HA 4.843 4.843 4.801 0.042 RESID 126 (N): CA 52.522 52.522 52.907 -0.386 RESID 126 (N): CB 40.070 40.070 38.732 1.338 RESID 126 (N): H 7.024 7.024 7.849 -0.825 RESID 127 (S): N 116.650 116.650 115.408 1.242 RESID 127 (S): HA 4.472 4.472 4.704 -0.232 RESID 127 (S): CA 58.535 58.535 56.578 1.957 RESID 127 (S): CB 65.513 65.513 64.618 0.895 RESID 127 (S): H 7.831 7.831 7.813 0.018 RESID 128 (F): HA 4.278 4.278 4.322 -0.044 RESID 128 (F): CA 61.055 61.055 60.527 0.528 RESID 128 (F): CB 38.368 38.368 39.261 -0.893 RESID 129 (V): N 120.058 120.058 118.656 1.402 RESID 129 (V): HA 3.714 3.714 3.596 0.118 RESID 129 (V): CA 65.672 65.672 66.482 -0.810 RESID 129 (V): CB 31.778 31.778 31.580 0.198 RESID 129 (V): H 8.340 8.340 7.619 0.721 RESID 130 (V): N 122.552 122.552 118.206 4.346 RESID 130 (V): HA 3.511 3.511 3.523 -0.012 RESID 130 (V): CA 66.834 66.834 66.075 0.759 RESID 130 (V): CB 31.224 31.224 31.222 0.002 RESID 130 (V): H 7.163 7.163 7.459 -0.296 RESID 131 (K): N 122.079 122.079 120.981 1.098 RESID 131 (K): HA 3.756 3.756 3.789 -0.033 RESID 131 (K): CA 59.734 59.734 59.405 0.329 RESID 131 (K): CB 31.518 31.518 31.410 0.108 RESID 131 (K): H 7.852 7.852 7.245 0.607 RESID 132 (S): N 115.836 115.836 114.922 0.914 RESID 132 (S): HA 4.155 4.155 4.157 -0.002 RESID 132 (S): CA 61.022 61.022 61.466 -0.444 RESID 132 (S): CB 62.309 62.309 62.744 -0.435 RESID 132 (S): H 8.258 8.258 7.883 0.375 RESID 133 (L): N 124.754 124.754 121.773 2.981 RESID 133 (L): HA 4.197 4.197 4.102 0.095 RESID 133 (L): CA 57.564 57.564 57.197 0.367 RESID 133 (L): CB 44.161 44.161 42.071 2.091 RESID 133 (L): H 8.140 8.140 7.514 0.626 RESID 134 (V): N 123.461 123.461 120.772 2.689 RESID 134 (V): HA 3.281 3.281 3.756 -0.475 RESID 134 (V): CA 68.857 68.857 66.395 2.462 RESID 134 (V): CB 30.856 30.856 31.382 -0.526 RESID 134 (V): H 8.718 8.718 8.266 0.452 RESID 135 (A): N 121.739 121.739 120.962 0.777 RESID 135 (A): HA 4.164 4.164 3.827 0.337 RESID 135 (A): CA 54.929 54.929 55.538 -0.609 RESID 135 (A): CB 17.426 17.426 17.959 -0.533 RESID 135 (A): H 7.513 7.513 8.276 -0.763 RESID 136 (Q): N 119.033 119.033 116.551 2.482 RESID 136 (Q): HA 4.076 4.076 3.937 0.139 RESID 136 (Q): CA 59.109 59.109 58.463 0.646 RESID 136 (Q): CB 29.085 29.085 28.248 0.837 RESID 136 (Q): H 8.473 8.473 7.953 0.520 RESID 137 (Q): N 119.734 119.734 118.390 1.344 RESID 137 (Q): HA 3.512 3.512 3.940 -0.428 RESID 137 (Q): CA 59.882 59.882 57.591 2.291 RESID 137 (Q): CB 30.843 30.843 28.823 2.020 RESID 137 (Q): H 7.995 7.995 7.456 0.539 RESID 138 (E): N 121.309 121.309 121.404 -0.095 RESID 138 (E): HA 3.935 3.935 4.105 -0.170 RESID 138 (E): CA 58.977 58.977 59.405 -0.428 RESID 138 (E): CB 28.965 28.965 29.235 -0.270 RESID 138 (E): H 8.291 8.291 8.744 -0.453 RESID 139 (K): N 122.121 122.121 120.132 1.989 RESID 139 (K): HA 4.117 4.117 4.003 0.114 RESID 139 (K): CA 58.924 58.924 59.257 -0.333 RESID 139 (K): CB 32.592 32.592 32.343 0.249 RESID 139 (K): H 8.603 8.603 8.259 0.344 RESID 140 (A): N 120.286 120.286 120.144 0.142 RESID 140 (A): HA 4.410 4.410 4.310 0.100 RESID 140 (A): CA 55.063 55.063 54.479 0.584 RESID 140 (A): CB 18.446 18.446 18.999 -0.553 RESID 140 (A): H 8.140 8.140 7.405 0.735 RESID 141 (A): N 116.994 116.994 122.450 -5.456 RESID 141 (A): HA 3.648 3.648 3.837 -0.189 RESID 141 (A): CA 54.515 54.515 54.863 -0.348 RESID 141 (A): CB 18.001 18.001 18.686 -0.685 RESID 141 (A): H 7.251 7.251 8.341 -1.090 RESID 142 (A): N 121.272 121.272 118.698 2.574 RESID 142 (A): HA 4.184 4.184 4.270 -0.086 RESID 142 (A): CA 54.657 54.657 53.252 1.405 RESID 142 (A): CB 18.217 18.217 18.423 -0.206 RESID 142 (A): H 7.940 7.940 8.318 -0.378 RESID 143 (D): N 121.599 121.599 119.554 2.045 RESID 143 (D): HA 4.336 4.336 4.613 -0.277 RESID 143 (D): CA 56.975 56.975 53.835 3.140 RESID 143 (D): CB 40.035 40.035 41.353 -1.318 RESID 143 (D): H 9.272 9.272 7.690 1.582 RESID 144 (L): HA 4.111 4.111 3.934 0.177 RESID 144 (L): CA 54.547 54.547 55.357 -0.810 RESID 144 (L): CB 41.055 41.055 38.809 2.246 RESID 145 (Q): N 116.940 116.940 115.560 1.380 RESID 145 (Q): HA 3.752 3.752 4.377 -0.625 RESID 145 (Q): CA 55.823 55.823 56.471 -0.647 RESID 145 (Q): CB 26.132 26.132 28.652 -2.520 RESID 145 (Q): H 7.750 7.750 8.260 -0.510 RESID 146 (L): N 119.399 119.399 121.765 -2.366 RESID 146 (L): HA 3.886 3.886 4.277 -0.391 RESID 146 (L): CA 56.313 56.313 55.171 1.142 RESID 146 (L): CB 43.142 43.142 42.365 0.777 RESID 146 (L): H 7.516 7.516 7.905 -0.389 RESID 147 (Q): N 123.118 123.118 116.622 6.496 RESID 147 (Q): HA 4.147 4.147 3.911 0.236 RESID 147 (Q): CA 54.867 54.867 56.235 -1.368 RESID 147 (Q): CB 30.525 30.525 27.329 3.196 RESID 147 (Q): H 8.895 8.895 8.362 0.533 RESID 148 (G): N 106.555 106.555 106.571 -0.016 RESID 148 (G): CA 45.104 45.104 44.934 0.170 RESID 148 (G): H 7.275 7.275 7.776 -0.501 RESID 149 (V): N 110.030 110.030 120.148 -10.118 RESID 149 (V): HA 4.471 4.471 4.647 -0.176 RESID 149 (V): CA 57.637 57.637 58.682 -1.045 RESID 149 (V): CB 34.682 34.682 33.867 0.815 RESID 149 (V): H 8.267 8.267 8.097 0.170 RESID 150 (P): HA 4.810 4.810 5.012 -0.202 RESID 150 (P): CA 62.144 62.144 62.461 -0.317 RESID 150 (P): CB 34.926 34.926 32.337 2.589 RESID 151 (A): N 123.567 123.567 125.980 -2.413 RESID 151 (A): HA 4.885 4.885 4.804 0.081 RESID 151 (A): CA 51.625 51.625 51.173 0.452 RESID 151 (A): CB 24.847 24.847 22.730 2.117 RESID 151 (A): H 8.249 8.249 8.987 -0.738 RESID 152 (M): N 121.866 121.866 122.176 -0.310 RESID 152 (M): HA 5.724 5.724 5.087 0.637 RESID 152 (M): CA 55.487 55.487 54.962 0.526 RESID 152 (M): CB 36.830 36.830 35.256 1.574 RESID 152 (M): H 8.610 8.610 8.601 0.009 RESID 153 (Y): N 124.782 124.782 123.472 1.310 RESID 153 (Y): HA 5.754 5.754 5.132 0.622 RESID 153 (Y): CA 56.208 56.208 59.327 -3.119 RESID 153 (Y): CB 42.990 42.990 39.719 3.271 RESID 153 (Y): H 9.685 9.685 8.727 0.958 RESID 154 (V): N 121.914 121.914 118.121 3.793 RESID 154 (V): CB 34.660 34.660 33.436 1.224 RESID 154 (V): H 9.441 9.441 8.723 0.718 RESID 155 (N): HA 4.739 4.739 4.584 0.155 RESID 155 (N): CA 54.473 54.473 52.870 1.603 RESID 155 (N): CB 37.154 37.154 37.063 0.091 RESID 156 (G): N 106.059 106.059 109.365 -3.306 RESID 156 (G): CA 46.186 46.186 46.735 -0.549 RESID 156 (G): H 9.354 9.354 8.433 0.921 RESID 157 (K): N 114.357 114.357 123.522 -9.165 RESID 157 (K): HA 4.552 4.552 4.131 0.421 RESID 157 (K): CA 56.755 56.755 57.679 -0.924 RESID 157 (K): CB 36.788 36.788 32.247 4.541 RESID 157 (K): H 7.877 7.877 7.984 -0.107 RESID 158 (Y): N 117.900 117.900 117.170 0.730 RESID 158 (Y): HA 5.864 5.864 5.630 0.234 RESID 158 (Y): CA 54.856 54.856 54.588 0.268 RESID 158 (Y): CB 42.879 42.879 40.993 1.885 RESID 158 (Y): H 7.876 7.876 7.346 0.530 RESID 159 (Q): N 125.094 125.094 122.074 3.020 RESID 159 (Q): HA 4.753 4.753 4.911 -0.158 RESID 159 (Q): CA 53.406 53.406 53.900 -0.494 RESID 159 (Q): CB 31.849 31.849 32.782 -0.933 RESID 159 (Q): H 9.701 9.701 9.092 0.609 RESID 160 (L): N 131.941 131.941 126.629 5.312 RESID 160 (L): HA 4.011 4.011 4.254 -0.243 RESID 160 (L): CA 53.995 53.995 55.472 -1.477 RESID 160 (L): CB 40.075 40.075 41.737 -1.662 RESID 160 (L): H 8.551 8.551 8.465 0.086 RESID 161 (N): N 118.639 118.639 121.788 -3.149 RESID 161 (N): HA 5.496 5.496 5.199 0.297 RESID 161 (N): CA 49.769 49.769 50.054 -0.285 RESID 161 (N): CB 38.911 38.911 39.424 -0.513 RESID 161 (N): H 8.285 8.285 8.415 -0.130 RESID 162 (P): HA 4.789 4.789 4.860 -0.071 RESID 162 (P): CA 64.774 64.774 65.105 -0.331 RESID 162 (P): CB 32.178 32.178 32.574 -0.396 RESID 163 (Q): N 116.006 116.006 118.344 -2.338 RESID 163 (Q): HA 4.226 4.226 4.252 -0.026 RESID 163 (Q): CA 57.966 57.966 57.470 0.496 RESID 163 (Q): CB 27.976 27.976 27.449 0.527 RESID 163 (Q): H 8.086 8.086 8.675 -0.589 RESID 164 (G): N 107.393 107.393 106.857 0.536 RESID 164 (G): CA 44.603 44.603 44.423 0.180 RESID 164 (G): H 8.030 8.030 7.890 0.140 RESID 165 (M): N 119.802 119.802 118.753 1.049 RESID 165 (M): HA 4.636 4.636 4.575 0.061 RESID 165 (M): CA 54.567 54.567 55.752 -1.185 RESID 165 (M): CB 34.464 34.464 34.284 0.180 RESID 165 (M): H 7.451 7.451 7.801 -0.350 RESID 166 (D): N 121.681 121.681 121.178 0.503 RESID 166 (D): HA 4.633 4.633 4.783 -0.150 RESID 166 (D): CA 54.181 54.181 53.557 0.624 RESID 166 (D): CB 40.653 40.653 39.526 1.127 RESID 166 (D): H 8.694 8.694 8.897 -0.203 RESID 167 (T): N 112.609 112.609 113.008 -0.399 RESID 167 (T): HA 4.224 4.224 4.333 -0.109 RESID 167 (T): CA 60.340 60.340 63.886 -3.546 RESID 167 (T): CB 68.416 68.416 68.786 -0.370 RESID 167 (T): H 7.860 7.860 8.310 -0.450 RESID 168 (S): N 118.936 118.936 115.649 3.287 RESID 168 (S): HA 4.158 4.158 4.388 -0.230 RESID 168 (S): CA 60.874 60.874 59.971 0.903 RESID 168 (S): CB 63.123 63.123 63.287 -0.164 RESID 168 (S): H 8.739 8.739 8.329 0.410 RESID 169 (N): N 117.875 117.875 116.939 0.936 RESID 169 (N): HA 4.773 4.773 4.926 -0.153 RESID 169 (N): CA 52.348 52.348 53.307 -0.959 RESID 169 (N): CB 40.692 40.692 40.641 0.051 RESID 169 (N): H 7.341 7.341 7.736 -0.395 RESID 170 (M): N 123.431 123.431 116.744 6.687 RESID 170 (M): HA 4.600 4.600 3.986 0.614 RESID 170 (M): CA 57.233 57.233 58.637 -1.404 RESID 170 (M): CB 32.751 32.751 30.259 2.491 RESID 170 (M): H 9.186 9.186 8.361 0.825 RESID 171 (D): N 120.825 120.825 121.188 -0.363 RESID 171 (D): HA 4.493 4.493 4.500 -0.006 RESID 171 (D): CA 57.506 57.506 57.043 0.463 RESID 171 (D): CB 39.788 39.788 40.681 -0.893 RESID 171 (D): H 8.232 8.232 8.417 -0.185 RESID 172 (V): N 122.666 122.666 118.494 4.172 RESID 172 (V): HA 3.778 3.778 3.842 -0.064 RESID 172 (V): CA 65.539 65.539 65.653 -0.114 RESID 172 (V): CB 31.855 31.855 31.595 0.260 RESID 172 (V): H 7.872 7.872 7.888 -0.016 RESID 173 (F): N 121.872 121.872 122.098 -0.226 RESID 173 (F): HA 4.380 4.380 4.154 0.226 RESID 173 (F): CA 61.464 61.464 62.087 -0.623 RESID 173 (F): CB 39.274 39.274 38.990 0.284 RESID 173 (F): H 8.250 8.250 7.707 0.543 RESID 174 (V): N 117.535 117.535 118.577 -1.042 RESID 174 (V): HA 3.043 3.043 3.307 -0.264 RESID 174 (V): CA 66.903 66.903 66.391 0.512 RESID 174 (V): CB 31.371 31.371 30.902 0.469 RESID 174 (V): H 8.138 8.138 7.902 0.236 RESID 175 (A): N 121.129 121.129 120.958 0.171 RESID 175 (A): HA 4.126 4.126 4.048 0.078 RESID 175 (A): CA 54.768 54.768 54.582 0.186 RESID 175 (A): CB 18.015 18.015 18.537 -0.522 RESID 175 (A): H 7.396 7.396 7.565 -0.169 RESID 176 (Q): N 120.043 120.043 116.182 3.861 RESID 176 (Q): HA 4.079 4.079 4.170 -0.091 RESID 176 (Q): CA 58.962 58.962 57.530 1.432 RESID 176 (Q): CB 28.049 28.049 29.552 -1.503 RESID 176 (Q): H 8.721 8.721 7.556 1.165 RESID 177 (Y): N 127.981 127.981 122.947 5.034 RESID 177 (Y): HA 3.591 3.591 3.929 -0.338 RESID 177 (Y): CA 61.562 61.562 61.466 0.096 RESID 177 (Y): CB 37.978 37.978 38.257 -0.279 RESID 177 (Y): H 9.002 9.002 8.204 0.798 RESID 178 (A): N 119.796 119.796 117.996 1.800 RESID 178 (A): HA 4.030 4.030 3.954 0.076 RESID 178 (A): CA 55.405 55.405 54.954 0.451 RESID 178 (A): CB 17.969 17.969 18.097 -0.128 RESID 178 (A): H 8.392 8.392 8.180 0.212 RESID 179 (D): N 117.823 117.823 118.488 -0.665 RESID 179 (D): HA 4.419 4.419 4.423 -0.004 RESID 179 (D): CA 57.296 57.296 56.985 0.311 RESID 179 (D): CB 41.803 41.803 40.639 1.164 RESID 179 (D): H 8.379 8.379 7.362 1.017 RESID 180 (T): N 117.846 117.846 116.050 1.796 RESID 180 (T): HA 4.179 4.179 4.141 0.038 RESID 180 (T): CA 67.378 67.378 65.511 1.867 RESID 180 (T): CB 67.733 67.733 68.403 -0.669 RESID 180 (T): H 8.255 8.255 7.460 0.795 RESID 181 (V): N 120.101 120.101 121.287 -1.186 RESID 181 (V): HA 3.181 3.181 3.449 -0.268 RESID 181 (V): CA 67.780 67.780 66.886 0.894 RESID 181 (V): CB 30.931 30.931 31.188 -0.257 RESID 181 (V): H 7.772 7.772 7.538 0.234 RESID 182 (K): N 119.144 119.144 118.585 0.559 RESID 182 (K): HA 3.630 3.630 3.917 -0.287 RESID 182 (K): CA 60.361 60.361 59.506 0.855 RESID 182 (K): CB 32.280 32.280 31.964 0.316 RESID 182 (K): H 7.758 7.758 7.730 0.028 RESID 183 (Q): N 116.269 116.269 118.819 -2.550 RESID 183 (Q): HA 3.985 3.985 3.990 -0.005 RESID 183 (Q): CA 59.283 59.283 58.514 0.769 RESID 183 (Q): CB 29.323 29.323 28.615 0.708 RESID 183 (Q): H 8.114 8.114 7.638 0.476 RESID 184 (L): N 119.688 119.688 117.161 2.527 RESID 184 (L): HA 3.635 3.635 3.971 -0.336 RESID 184 (L): CA 57.041 57.041 56.193 0.848 RESID 184 (L): CB 42.060 42.060 41.923 0.137 RESID 184 (L): H 8.000 8.000 7.438 0.562 RESID 185 (V): N 121.017 121.017 116.019 4.998 RESID 185 (V): HA 3.512 3.512 3.798 -0.286 RESID 185 (V): CA 65.742 65.742 65.369 0.373 RESID 185 (V): CB 31.564 31.564 31.942 -0.378 RESID 185 (V): H 8.494 8.494 7.442 1.052 RESID 186 (E): N 117.535 117.535 116.579 0.956 RESID 186 (E): HA 4.120 4.120 4.337 -0.217 RESID 186 (E): CA 57.159 57.159 56.843 0.316 RESID 186 (E): CB 29.789 29.789 30.018 -0.229 RESID 186 (E): H 7.541 7.541 7.628 -0.087 RESID 187 (K): N 121.929 121.929 120.717 1.212 RESID 187 (K): HA 4.126 4.126 4.484 -0.358 RESID 187 (K): CA 57.748 57.748 54.813 2.935 RESID 187 (K): CB 32.718 32.718 31.918 0.800 RESID 187 (K): H 7.358 7.358 7.357 0.001 N HA C CA CB H RESID 1 (A): 2.108 0.154 ----- -0.404 1.989 0.262 RESID 2 (Q): 2.196 -0.042 ----- -0.051 -2.639 0.203 RESID 3 (I): -0.724 -0.277 ----- 1.110 -0.630 -0.089 RESID 4 (T): 0.747 0.047 ----- 0.107 0.944 0.763 RESID 5 (D): 3.309 0.102 ----- 0.846 1.505 -0.164 RESID 6 (G): 2.829 ----- ----- -0.172 ----- -0.129 RESID 7 (K): 1.995 0.103 ----- 0.163 -1.863 0.530 RESID 8 (Q): -0.155 -0.266 ----- 1.704 -3.337 0.830 RESID 9 (Y): -1.493 -0.279 ----- -0.997 -0.056 0.207 RESID 10 (I): 0.881 0.073 ----- 0.569 0.448 0.186 RESID 11 (T): 7.651 -0.460 ----- 1.952 -1.431 0.933 RESID 12 (L): 3.973 -0.078 ----- -0.152 -0.863 0.207 RESID 13 (D): -0.396 -0.036 ----- -0.327 -0.344 -0.246 RESID 14 (K): -0.223 -0.070 ----- -0.977 -0.069 -0.558 RESID 15 (P): ----- 0.021 ----- -0.580 2.445 ----- RESID 16 (I): ----- 0.113 ----- -1.885 -1.192 ----- RESID 17 (A): 4.854 0.316 ----- -0.659 1.881 -0.342 RESID 18 (G): ----- ----- ----- 0.470 ----- ----- RESID 20 (P): ----- 0.109 ----- -0.566 -0.242 ----- RESID 23 (L): ----- 0.492 ----- -1.717 -0.473 ----- RESID 24 (E): 6.604 0.163 ----- -1.720 0.261 0.762 RESID 25 (F): -0.437 0.282 ----- -1.143 0.597 0.081 RESID 26 (F): -1.469 -0.280 ----- -1.267 2.547 -0.256 RESID 27 (S): -5.011 -0.869 ----- -1.113 -0.764 -1.736 RESID 28 (F): 13.235 0.634 ----- 6.796 1.030 2.590 RESID 29 (Y): -2.740 -0.137 ----- 1.265 0.795 0.839 RESID 30 (C): 1.728 0.250 ----- -3.631 19.166 -0.760 RESID 31 (P): ----- 0.311 ----- 1.420 -0.100 ----- RESID 32 (H): ----- 0.239 ----- -2.113 1.089 ----- RESID 33 (C): 0.139 0.336 ----- 2.157 8.070 0.337 RESID 34 (Y): 0.633 -1.663 ----- -2.158 -0.933 -0.177 RESID 35 (Q): 1.365 -0.253 ----- -0.508 -0.425 -0.479 RESID 36 (F): 4.592 -0.197 ----- 0.610 0.356 0.224 RESID 37 (E): 1.187 0.043 ----- 1.431 -0.738 -0.027 RESID 38 (E): -4.033 -0.287 ----- -1.137 -2.588 -0.175 RESID 39 (V): -0.716 -0.125 ----- 0.971 -0.562 -0.951 RESID 40 (L): -0.351 -0.073 ----- -0.288 1.086 0.254 RESID 41 (H): -3.096 0.233 ----- -1.776 -1.171 -0.896 RESID 42 (V): -0.406 -0.443 ----- 1.681 -0.581 0.397 RESID 43 (S): -1.767 0.058 ----- -1.029 -0.180 0.124 RESID 44 (D): 0.722 0.032 ----- -0.174 0.412 -0.504 RESID 45 (N): 1.172 -0.252 ----- 1.268 0.685 0.075 RESID 46 (V): 1.066 -0.327 ----- 1.373 0.049 0.348 RESID 47 (R): -1.354 -0.126 ----- 0.180 0.430 0.111 RESID 48 (Q): -2.261 -0.053 ----- -0.422 0.284 -0.223 RESID 49 (K): 1.553 -0.120 ----- -0.835 -0.135 -0.649 RESID 50 (L): -3.236 0.024 ----- -0.403 -0.931 -0.200 RESID 51 (P): ----- -0.166 ----- 0.419 -0.997 ----- RESID 52 (E): 7.467 -0.046 ----- 1.194 1.815 0.289 RESID 53 (G): 1.656 ----- ----- -0.527 ----- 0.524 RESID 54 (T): 1.819 0.134 ----- -0.751 -0.717 0.032 RESID 55 (K): 10.418 0.417 ----- -1.242 0.504 0.626 RESID 56 (M): 2.530 0.566 ----- -0.872 0.415 -0.041 RESID 57 (T): 6.779 -0.186 ----- 1.275 0.698 0.559 RESID 58 (K): 4.172 0.684 ----- -2.533 1.628 0.376 RESID 59 (Y): 4.877 -0.017 ----- -2.971 0.474 0.541 RESID 60 (H): 6.120 -0.866 ----- 2.470 -0.606 1.015 RESID 61 (V): -2.160 0.121 ----- -2.097 -1.284 -1.692 RESID 62 (E): ----- -0.508 ----- -0.471 1.538 ----- RESID 63 (F): -7.866 -0.036 ----- -0.101 -4.974 -1.217 RESID 64 (L): -1.420 0.730 ----- -1.255 2.388 -1.756 RESID 65 (G): -0.027 ----- ----- -0.987 ----- 0.222 RESID 66 (P): ----- 0.115 ----- 0.131 -0.351 ----- RESID 67 (L): -4.067 0.855 ----- -1.498 -0.528 -0.275 RESID 68 (G): -0.137 ----- ----- 2.393 ----- -0.369 RESID 69 (K): 3.266 -0.207 ----- 3.215 -0.440 0.969 RESID 70 (D): 1.608 0.160 ----- 0.314 1.891 1.055 RESID 71 (L): -0.814 0.513 ----- -1.126 1.719 1.005 RESID 72 (T): 4.985 0.577 ----- 0.884 0.147 0.428 RESID 73 (Q): 4.519 -0.017 ----- 0.874 -2.680 0.218 RESID 74 (A): 1.021 -0.047 ----- -0.049 0.867 0.785 RESID 75 (W): 1.116 0.543 ----- -0.800 -0.392 0.170 RESID 76 (A): -1.651 0.076 ----- -0.256 2.205 -0.327 RESID 77 (V): 0.901 -0.408 ----- 0.427 -0.762 0.457 RESID 78 (A): -0.641 -0.085 ----- -0.229 -0.554 0.782 RESID 79 (I): -0.338 -0.038 ----- -0.698 0.442 0.022 RESID 80 (A): 3.044 -0.102 ----- 0.223 -0.683 0.866 RESID 81 (L): -1.621 0.125 ----- -0.314 0.517 1.051 RESID 82 (G): 5.169 ----- ----- 1.717 ----- 0.206 RESID 83 (V): -2.427 0.533 ----- -1.719 -0.990 0.441 RESID 84 (E): 3.050 -0.214 ----- 0.707 0.714 1.940 RESID 85 (D): 1.821 0.059 ----- 0.447 -0.627 0.237 RESID 86 (K): 2.132 0.076 ----- 0.280 -0.441 -0.150 RESID 87 (I): -6.951 -0.209 ----- -1.364 1.995 -0.196 RESID 88 (T): 2.523 -0.375 ----- 5.023 -0.585 -0.050 RESID 89 (A): -1.268 0.411 ----- 0.946 -1.423 0.450 RESID 90 (P): ----- 0.124 ----- -0.511 0.146 ----- RESID 91 (M): 1.118 0.033 ----- -1.711 -2.331 0.389 RESID 92 (F): 2.371 0.224 ----- 4.217 1.065 -0.069 RESID 93 (E): -3.293 0.019 ----- -0.678 -0.126 -0.299 RESID 94 (A): 3.702 -0.047 ----- 0.169 -0.063 0.411 RESID 95 (V): -0.347 -0.104 ----- 1.809 -0.664 0.978 RESID 96 (Q): -5.606 0.315 ----- 1.020 0.061 -0.200 RESID 97 (K): -1.288 0.551 ----- -1.500 -0.511 0.521 RESID 98 (T): 1.241 -0.046 ----- 0.062 -2.406 0.589 RESID 99 (Q): -2.243 0.136 ----- -0.129 -0.274 -1.150 RESID 100 (T): -5.290 0.218 ----- -3.360 -1.109 0.624 RESID 101 (V): -0.838 0.323 ----- -2.688 -0.449 -0.505 RESID 102 (Q): 3.482 -0.014 ----- -0.588 -0.503 0.816 RESID 103 (S): 2.965 0.133 ----- -0.379 0.902 0.999 RESID 104 (V): -2.998 0.089 ----- -0.770 -0.681 -0.066 RESID 105 (A): 8.092 0.070 ----- 1.477 0.408 -0.043 RESID 106 (D): -0.520 -0.350 ----- 1.058 0.025 -0.100 RESID 107 (I): -1.321 -0.465 ----- 0.220 0.146 -0.269 RESID 108 (R): 1.544 -0.613 ----- 0.389 1.469 -1.387 RESID 109 (K): -3.073 -0.146 ----- -0.709 -0.250 -0.681 RESID 110 (V): -0.941 -0.067 ----- 0.359 -0.447 -0.379 RESID 111 (F): -0.809 -0.274 ----- -0.784 0.165 -0.365 RESID 112 (V): 2.387 0.596 ----- -0.967 -0.217 0.796 RESID 113 (D): 1.599 0.018 ----- -0.380 -1.099 0.393 RESID 114 (A): 2.341 0.177 ----- -0.460 -0.304 -0.333 RESID 115 (G): -0.883 ----- ----- 0.378 ----- 0.192 RESID 116 (V): 5.095 -0.278 ----- 1.398 -3.458 0.649 RESID 117 (K): 2.004 -0.148 ----- -0.021 -0.961 0.256 RESID 118 (G): 1.246 ----- ----- 0.421 ----- 0.168 RESID 119 (E): -1.686 0.098 ----- 0.204 -0.095 0.778 RESID 120 (D): 1.169 0.134 ----- 0.058 -1.489 -0.395 RESID 121 (Y): 2.349 -0.405 ----- 0.136 -0.556 -0.088 RESID 122 (D): 1.063 -0.311 ----- 0.766 -1.274 0.431 RESID 123 (A): -0.801 -0.077 ----- 0.502 -1.081 0.173 RESID 124 (A): -2.340 0.024 ----- -0.589 0.405 -0.468 RESID 125 (W): -1.004 -0.765 ----- 0.977 -0.958 0.947 RESID 126 (N): -2.890 0.042 ----- -0.386 1.338 -0.825 RESID 127 (S): 1.242 -0.232 ----- 1.957 0.895 0.018 RESID 128 (F): ----- -0.044 ----- 0.528 -0.893 ----- RESID 129 (V): 1.402 0.118 ----- -0.810 0.198 0.721 RESID 130 (V): 4.346 -0.012 ----- 0.759 0.002 -0.296 RESID 131 (K): 1.098 -0.033 ----- 0.329 0.108 0.607 RESID 132 (S): 0.914 -0.002 ----- -0.444 -0.435 0.375 RESID 133 (L): 2.981 0.095 ----- 0.367 2.091 0.626 RESID 134 (V): 2.689 -0.475 ----- 2.462 -0.526 0.452 RESID 135 (A): 0.777 0.337 ----- -0.609 -0.533 -0.763 RESID 136 (Q): 2.482 0.139 ----- 0.646 0.837 0.520 RESID 137 (Q): 1.344 -0.428 ----- 2.291 2.020 0.539 RESID 138 (E): -0.095 -0.170 ----- -0.428 -0.270 -0.453 RESID 139 (K): 1.989 0.114 ----- -0.333 0.249 0.344 RESID 140 (A): 0.142 0.100 ----- 0.584 -0.553 0.735 RESID 141 (A): -5.456 -0.189 ----- -0.348 -0.685 -1.090 RESID 142 (A): 2.574 -0.086 ----- 1.405 -0.206 -0.378 RESID 143 (D): 2.045 -0.277 ----- 3.140 -1.318 1.582 RESID 144 (L): ----- 0.177 ----- -0.810 2.246 ----- RESID 145 (Q): 1.380 -0.625 ----- -0.647 -2.520 -0.510 RESID 146 (L): -2.366 -0.391 ----- 1.142 0.777 -0.389 RESID 147 (Q): 6.496 0.236 ----- -1.368 3.196 0.533 RESID 148 (G): -0.016 ----- ----- 0.170 ----- -0.501 RESID 149 (V): -10.118 -0.176 ----- -1.045 0.815 0.170 RESID 150 (P): ----- -0.202 ----- -0.317 2.589 ----- RESID 151 (A): -2.413 0.081 ----- 0.452 2.117 -0.738 RESID 152 (M): -0.310 0.637 ----- 0.526 1.574 0.009 RESID 153 (Y): 1.310 0.622 ----- -3.119 3.271 0.958 RESID 154 (V): 3.793 ----- ----- ----- 1.224 0.718 RESID 155 (N): ----- 0.155 ----- 1.603 0.091 ----- RESID 156 (G): -3.306 ----- ----- -0.549 ----- 0.921 RESID 157 (K): -9.165 0.421 ----- -0.924 4.541 -0.107 RESID 158 (Y): 0.730 0.234 ----- 0.268 1.885 0.530 RESID 159 (Q): 3.020 -0.158 ----- -0.494 -0.933 0.609 RESID 160 (L): 5.312 -0.243 ----- -1.477 -1.662 0.086 RESID 161 (N): -3.149 0.297 ----- -0.285 -0.513 -0.130 RESID 162 (P): ----- -0.071 ----- -0.331 -0.396 ----- RESID 163 (Q): -2.338 -0.026 ----- 0.496 0.527 -0.589 RESID 164 (G): 0.536 ----- ----- 0.180 ----- 0.140 RESID 165 (M): 1.049 0.061 ----- -1.185 0.180 -0.350 RESID 166 (D): 0.503 -0.150 ----- 0.624 1.127 -0.203 RESID 167 (T): -0.399 -0.109 ----- -3.546 -0.370 -0.450 RESID 168 (S): 3.287 -0.230 ----- 0.903 -0.164 0.410 RESID 169 (N): 0.936 -0.153 ----- -0.959 0.051 -0.395 RESID 170 (M): 6.687 0.614 ----- -1.404 2.491 0.825 RESID 171 (D): -0.363 -0.006 ----- 0.463 -0.893 -0.185 RESID 172 (V): 4.172 -0.064 ----- -0.114 0.260 -0.016 RESID 173 (F): -0.226 0.226 ----- -0.623 0.284 0.543 RESID 174 (V): -1.042 -0.264 ----- 0.512 0.469 0.236 RESID 175 (A): 0.171 0.078 ----- 0.186 -0.522 -0.169 RESID 176 (Q): 3.861 -0.091 ----- 1.432 -1.503 1.165 RESID 177 (Y): 5.034 -0.338 ----- 0.096 -0.279 0.798 RESID 178 (A): 1.800 0.076 ----- 0.451 -0.128 0.212 RESID 179 (D): -0.665 -0.004 ----- 0.311 1.164 1.017 RESID 180 (T): 1.796 0.038 ----- 1.867 -0.669 0.795 RESID 181 (V): -1.186 -0.268 ----- 0.894 -0.257 0.234 RESID 182 (K): 0.559 -0.287 ----- 0.855 0.316 0.028 RESID 183 (Q): -2.550 -0.005 ----- 0.769 0.708 0.476 RESID 184 (L): 2.527 -0.336 ----- 0.848 0.137 0.562 RESID 185 (V): 4.998 -0.286 ----- 0.373 -0.378 1.052 RESID 186 (E): 0.956 -0.217 ----- 0.316 -0.229 -0.087 RESID 187 (K): 1.212 -0.358 ----- 2.935 0.800 0.001 DATA CS_STAT_INFO N RMS: 3.366 ppm Count: 168 Average Difference: -0.791 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 195 Average Difference: -0.010 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 184 Average Difference: -0.049 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 2.036 ppm Count: 174 Average Difference: -0.183 +/- 2.033 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 168 Average Difference: -0.150 +/- 0.638 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.805 -0.034 RESID 0 (N): CA 53.288 53.288 52.550 0.738 RESID 0 (N): CB 38.921 38.921 39.239 -0.318 RESID 1 (A): N 125.275 125.275 120.961 4.314 RESID 1 (A): HA 4.319 4.319 3.890 0.429 RESID 1 (A): CA 52.033 52.033 53.705 -1.671 RESID 1 (A): CB 19.124 19.124 17.849 1.275 RESID 1 (A): H 8.441 8.441 8.854 -0.413 RESID 2 (Q): N 121.120 121.120 117.114 4.006 RESID 2 (Q): HA 4.479 4.479 4.564 -0.085 RESID 2 (Q): CA 55.413 55.413 55.358 0.056 RESID 2 (Q): CB 29.494 29.494 31.248 -1.754 RESID 2 (Q): H 8.334 8.334 7.977 0.357 RESID 3 (I): N 120.380 120.380 120.161 0.219 RESID 3 (I): HA 4.411 4.411 4.652 -0.241 RESID 3 (I): CA 60.793 60.793 59.918 0.875 RESID 3 (I): CB 39.691 39.691 40.218 -0.527 RESID 3 (I): H 8.197 8.197 8.299 -0.102 RESID 4 (T): N 120.223 120.223 118.709 1.514 RESID 4 (T): HA 4.566 4.566 4.706 -0.140 RESID 4 (T): CA 61.500 61.500 60.751 0.749 RESID 4 (T): CB 71.727 71.727 70.895 0.832 RESID 4 (T): H 9.119 9.119 8.295 0.824 RESID 5 (D): N 128.193 128.193 123.348 4.845 RESID 5 (D): HA 3.146 3.146 3.343 -0.197 RESID 5 (D): CA 55.349 55.349 54.378 0.971 RESID 5 (D): CB 41.001 41.001 40.386 0.615 RESID 5 (D): H 8.510 8.510 8.445 0.065 RESID 6 (G): N 117.400 117.400 111.948 5.452 RESID 6 (G): CA 44.982 44.982 45.921 -0.939 RESID 6 (G): H 8.608 8.608 8.740 -0.132 RESID 7 (K): N 122.122 122.122 118.764 3.358 RESID 7 (K): HA 4.602 4.602 4.536 0.066 RESID 7 (K): CA 56.664 56.664 56.919 -0.255 RESID 7 (K): CB 31.763 31.763 33.672 -1.909 RESID 7 (K): H 8.131 8.131 7.423 0.708 RESID 8 (Q): N 115.920 115.920 116.237 -0.317 RESID 8 (Q): HA 4.129 4.129 4.388 -0.259 RESID 8 (Q): CA 59.067 59.067 57.133 1.934 RESID 8 (Q): CB 27.086 27.086 31.645 -4.559 RESID 8 (Q): H 8.548 8.548 7.834 0.714 RESID 9 (Y): N 112.118 112.118 115.045 -2.927 RESID 9 (Y): HA 5.118 5.118 5.282 -0.164 RESID 9 (Y): CA 54.738 54.738 55.785 -1.046 RESID 9 (Y): CB 41.177 41.177 41.461 -0.284 RESID 9 (Y): H 7.572 7.572 7.604 -0.032 RESID 10 (I): N 119.488 119.488 118.250 1.238 RESID 10 (I): HA 4.581 4.581 4.429 0.152 RESID 10 (I): CA 58.998 58.998 59.647 -0.649 RESID 10 (I): CB 42.003 42.003 41.740 0.263 RESID 10 (I): H 9.365 9.365 9.144 0.221 RESID 11 (T): N 126.054 126.054 116.787 9.267 RESID 11 (T): HA 4.837 4.837 4.957 -0.120 RESID 11 (T): CA 63.376 63.376 61.610 1.766 RESID 11 (T): CB 68.487 68.487 69.735 -1.248 RESID 11 (T): H 9.153 9.153 8.315 0.838 RESID 12 (L): N 129.370 129.370 121.351 8.019 RESID 12 (L): HA 4.249 4.249 4.568 -0.319 RESID 12 (L): CA 55.286 55.286 53.959 1.327 RESID 12 (L): CB 41.506 41.506 43.639 -2.132 RESID 12 (L): H 8.636 8.636 8.147 0.489 RESID 13 (D): N 122.179 122.179 120.906 1.273 RESID 13 (D): HA 4.438 4.438 4.527 -0.089 RESID 13 (D): CA 55.724 55.724 56.099 -0.376 RESID 13 (D): CB 40.885 40.885 41.319 -0.434 RESID 13 (D): H 8.494 8.494 8.326 0.168 RESID 14 (K): N 119.361 119.361 119.803 -0.442 RESID 14 (K): HA 4.762 4.762 4.677 0.085 RESID 14 (K): CA 52.487 52.487 53.907 -1.420 RESID 14 (K): CB 32.903 32.903 33.390 -0.487 RESID 14 (K): H 7.714 7.714 8.101 -0.387 RESID 15 (P): HA 4.603 4.603 4.750 -0.147 RESID 15 (P): CA 62.261 62.261 62.415 -0.154 RESID 15 (P): CB 32.697 32.697 30.393 2.304 RESID 16 (I): HA 4.362 4.362 4.229 0.133 RESID 16 (I): CA 58.576 58.576 60.301 -1.725 RESID 16 (I): CB 38.242 38.242 41.046 -2.804 RESID 17 (A): N 130.287 130.287 128.860 1.427 RESID 17 (A): HA 4.348 4.348 4.064 0.284 RESID 17 (A): CA 52.651 52.651 52.976 -0.325 RESID 17 (A): CB 19.344 19.344 17.961 1.383 RESID 17 (A): H 8.396 8.396 8.325 0.071 RESID 18 (G): CA 45.218 45.218 45.748 -0.530 RESID 20 (P): HA 4.401 4.401 4.394 0.007 RESID 20 (P): CA 63.392 63.392 62.330 1.062 RESID 20 (P): CB 31.678 31.678 32.296 -0.618 RESID 23 (L): HA 5.038 5.038 4.523 0.515 RESID 23 (L): CA 52.966 52.966 54.550 -1.584 RESID 23 (L): CB 46.113 46.113 45.736 0.377 RESID 24 (E): N 127.720 127.720 118.862 8.858 RESID 24 (E): HA 5.605 5.605 5.389 0.216 RESID 24 (E): CA 53.438 53.438 55.364 -1.926 RESID 24 (E): CB 33.704 33.704 32.173 1.530 RESID 24 (E): H 8.973 8.973 8.263 0.710 RESID 25 (F): N 121.108 121.108 121.900 -0.792 RESID 25 (F): HA 6.066 6.066 5.149 0.917 RESID 25 (F): CA 55.945 55.945 57.284 -1.339 RESID 25 (F): CB 44.006 44.006 43.124 0.882 RESID 25 (F): H 9.266 9.266 8.706 0.560 RESID 26 (F): N 120.125 120.125 119.704 0.421 RESID 26 (F): HA 4.781 4.781 4.948 -0.167 RESID 26 (F): CA 54.838 54.838 56.721 -1.883 RESID 26 (F): CB 43.604 43.604 43.033 0.571 RESID 26 (F): H 8.957 8.957 8.943 0.014 RESID 27 (S): N 109.643 109.643 114.035 -4.392 RESID 27 (S): HA 3.584 3.584 4.836 -1.252 RESID 27 (S): CA 54.556 54.556 56.551 -1.995 RESID 27 (S): CB 64.711 64.711 65.527 -0.816 RESID 27 (S): H 6.543 6.543 8.311 -1.768 RESID 28 (F): N 132.096 132.096 118.935 13.161 RESID 28 (F): HA 4.367 4.367 4.334 0.033 RESID 28 (F): CA 62.530 62.530 58.804 3.726 RESID 28 (F): CB 38.643 38.643 39.537 -0.894 RESID 28 (F): H 11.199 11.199 9.321 1.878 RESID 29 (Y): N 115.582 115.582 115.064 0.518 RESID 29 (Y): HA 4.369 4.369 4.746 -0.377 RESID 29 (Y): CA 59.845 59.845 57.545 2.300 RESID 29 (Y): CB 39.781 39.781 39.204 0.577 RESID 29 (Y): H 8.619 8.619 8.282 0.337 RESID 30 (C): N 121.025 121.025 118.473 2.552 RESID 30 (C): HA 5.006 5.006 4.939 0.067 RESID 30 (C): CA 52.459 52.459 54.554 -2.095 RESID 30 (C): CB 46.378 46.378 27.867 18.511 RESID 30 (C): H 7.284 7.284 7.943 -0.659 RESID 31 (P): HA 5.077 5.077 4.359 0.718 RESID 31 (P): CA 65.973 65.973 65.606 0.367 RESID 31 (P): CB 32.208 32.208 32.081 0.126 RESID 32 (H): HA 4.604 4.604 4.320 0.284 RESID 32 (H): CA 58.447 58.447 59.885 -1.438 RESID 32 (H): CB 30.054 30.054 28.518 1.536 RESID 33 (C): N 117.365 117.365 117.103 0.262 RESID 33 (C): HA 4.539 4.539 4.189 0.350 RESID 33 (C): CA 63.192 63.192 61.910 1.282 RESID 33 (C): CB 33.843 33.843 25.519 8.324 RESID 33 (C): H 8.921 8.921 8.632 0.289 RESID 34 (Y): N 123.491 123.491 120.503 2.988 RESID 34 (Y): HA 2.762 2.762 3.177 -0.415 RESID 34 (Y): CA 60.433 60.433 61.784 -1.351 RESID 34 (Y): CB 37.485 37.485 38.128 -0.643 RESID 34 (Y): H 7.650 7.650 7.463 0.187 RESID 35 (Q): N 118.639 118.639 117.704 0.935 RESID 35 (Q): HA 3.712 3.712 3.820 -0.108 RESID 35 (Q): CA 58.410 58.410 58.495 -0.085 RESID 35 (Q): CB 27.933 27.933 28.029 -0.096 RESID 35 (Q): H 7.641 7.641 7.923 -0.282 RESID 36 (F): N 121.254 121.254 116.456 4.798 RESID 36 (F): HA 4.030 4.030 4.196 -0.166 RESID 36 (F): CA 60.801 60.801 60.163 0.638 RESID 36 (F): CB 38.919 38.919 38.797 0.122 RESID 36 (F): H 8.721 8.721 8.401 0.320 RESID 37 (E): N 116.279 116.279 114.580 1.699 RESID 37 (E): HA 4.327 4.327 4.383 -0.056 RESID 37 (E): CA 57.784 57.784 55.406 2.378 RESID 37 (E): CB 30.856 30.856 30.205 0.651 RESID 37 (E): H 7.705 7.705 7.305 0.400 RESID 38 (E): N 112.285 112.285 115.838 -3.553 RESID 38 (E): HA 4.006 4.006 4.070 -0.064 RESID 38 (E): CA 55.578 55.578 56.974 -1.396 RESID 38 (E): CB 29.783 29.783 31.582 -1.799 RESID 38 (E): H 7.870 7.870 7.290 0.580 RESID 39 (V): N 117.365 117.365 117.515 -0.150 RESID 39 (V): HA 4.008 4.008 4.020 -0.012 RESID 39 (V): CA 63.965 63.965 64.094 -0.129 RESID 39 (V): CB 32.360 32.360 33.218 -0.857 RESID 39 (V): H 6.850 6.850 7.701 -0.851 RESID 40 (L): N 116.098 116.098 115.797 0.301 RESID 40 (L): HA 4.093 4.093 4.354 -0.261 RESID 40 (L): CA 55.099 55.099 54.596 0.503 RESID 40 (L): CB 43.113 43.113 42.923 0.190 RESID 40 (L): H 8.171 8.171 7.828 0.343 RESID 41 (H): N 111.930 111.930 116.510 -4.580 RESID 41 (H): HA 4.506 4.506 4.439 0.067 RESID 41 (H): CA 55.467 55.467 56.983 -1.516 RESID 41 (H): CB 25.603 25.603 26.974 -1.371 RESID 41 (H): H 6.459 6.459 7.298 -0.839 RESID 42 (V): N 120.465 120.465 120.873 -0.408 RESID 42 (V): HA 3.028 3.028 3.688 -0.660 RESID 42 (V): CA 67.972 67.972 66.329 1.643 RESID 42 (V): CB 30.886 30.886 30.619 0.267 RESID 42 (V): H 8.621 8.621 8.572 0.049 RESID 43 (S): N 113.968 113.968 116.698 -2.730 RESID 43 (S): HA 4.002 4.002 4.148 -0.146 RESID 43 (S): CA 61.242 61.242 62.264 -1.022 RESID 43 (S): CB 62.565 62.565 62.936 -0.371 RESID 43 (S): H 8.040 8.040 8.229 -0.189 RESID 44 (D): N 121.731 121.731 121.778 -0.047 RESID 44 (D): HA 4.414 4.414 4.373 0.041 RESID 44 (D): CA 57.232 57.232 57.394 -0.162 RESID 44 (D): CB 41.032 41.032 40.966 0.066 RESID 44 (D): H 8.215 8.215 7.942 0.273 RESID 45 (N): N 118.906 118.906 118.036 0.870 RESID 45 (N): HA 4.272 4.272 4.452 -0.180 RESID 45 (N): CA 57.322 57.322 56.519 0.803 RESID 45 (N): CB 39.627 39.627 38.938 0.688 RESID 45 (N): H 7.860 7.860 8.225 -0.365 RESID 46 (V): N 119.934 119.934 118.479 1.455 RESID 46 (V): HA 3.465 3.465 3.816 -0.351 RESID 46 (V): CA 66.801 66.801 65.106 1.695 RESID 46 (V): CB 31.349 31.349 31.276 0.073 RESID 46 (V): H 8.583 8.583 8.403 0.180 RESID 47 (R): N 119.655 119.655 121.237 -1.582 RESID 47 (R): HA 3.821 3.821 4.011 -0.190 RESID 47 (R): CA 59.802 59.802 59.326 0.476 RESID 47 (R): CB 30.338 30.338 29.918 0.420 RESID 47 (R): H 8.522 8.522 8.130 0.392 RESID 48 (Q): N 115.072 115.072 117.360 -2.288 RESID 48 (Q): HA 4.118 4.118 4.209 -0.091 RESID 48 (Q): CA 57.729 57.729 58.040 -0.311 RESID 48 (Q): CB 29.010 29.010 28.653 0.357 RESID 48 (Q): H 7.605 7.605 8.235 -0.630 RESID 49 (K): N 116.858 116.858 116.010 0.848 RESID 49 (K): HA 4.422 4.422 4.477 -0.055 RESID 49 (K): CA 54.805 54.805 55.619 -0.814 RESID 49 (K): CB 33.648 33.648 34.052 -0.404 RESID 49 (K): H 7.460 7.460 7.908 -0.448 RESID 50 (L): N 119.786 119.786 123.538 -3.752 RESID 50 (L): HA 4.399 4.399 4.337 0.062 RESID 50 (L): CA 52.928 52.928 53.317 -0.389 RESID 50 (L): CB 40.954 40.954 41.927 -0.973 RESID 50 (L): H 7.215 7.215 7.562 -0.347 RESID 51 (P): HA 4.476 4.476 4.583 -0.107 RESID 51 (P): CA 62.272 62.272 62.141 0.131 RESID 51 (P): CB 31.454 31.454 32.625 -1.171 RESID 52 (E): N 126.400 126.400 122.109 4.291 RESID 52 (E): HA 4.100 4.100 4.148 -0.048 RESID 52 (E): CA 58.115 58.115 57.181 0.934 RESID 52 (E): CB 29.336 29.336 28.466 0.870 RESID 52 (E): H 8.935 8.935 8.709 0.226 RESID 53 (G): N 113.671 113.671 112.813 0.858 RESID 53 (G): CA 44.846 44.846 45.416 -0.570 RESID 53 (G): H 8.948 8.948 8.528 0.420 RESID 54 (T): N 118.129 118.129 117.130 0.999 RESID 54 (T): HA 4.161 4.161 3.936 0.225 RESID 54 (T): CA 63.707 63.707 65.511 -1.804 RESID 54 (T): CB 68.784 68.784 69.065 -0.281 RESID 54 (T): H 7.696 7.696 7.874 -0.178 RESID 55 (K): N 129.892 129.892 118.019 11.873 RESID 55 (K): HA 4.375 4.375 4.089 0.286 RESID 55 (K): CA 55.835 55.835 57.260 -1.425 RESID 55 (K): CB 33.448 33.448 32.960 0.488 RESID 55 (K): H 8.757 8.757 8.386 0.371 RESID 56 (M): N 125.391 125.391 122.622 2.769 RESID 56 (M): HA 5.258 5.258 4.799 0.459 RESID 56 (M): CA 54.436 54.436 55.034 -0.598 RESID 56 (M): CB 34.394 34.394 35.754 -1.360 RESID 56 (M): H 8.512 8.512 8.421 0.091 RESID 57 (T): N 124.711 124.711 118.213 6.498 RESID 57 (T): HA 4.390 4.390 4.563 -0.173 RESID 57 (T): CA 61.942 61.942 60.777 1.165 RESID 57 (T): CB 70.952 70.952 71.130 -0.178 RESID 57 (T): H 8.830 8.830 8.857 -0.027 RESID 58 (K): N 126.113 126.113 122.404 3.709 RESID 58 (K): HA 5.282 5.282 5.197 0.085 RESID 58 (K): CA 54.501 54.501 56.619 -2.118 RESID 58 (K): CB 35.417 35.417 34.590 0.827 RESID 58 (K): H 8.739 8.739 8.506 0.233 RESID 59 (Y): N 127.472 127.472 123.815 3.657 RESID 59 (Y): HA 5.626 5.626 4.942 0.684 RESID 59 (Y): CA 51.825 51.825 55.383 -3.558 RESID 59 (Y): CB 40.685 40.685 41.974 -1.289 RESID 59 (Y): H 9.524 9.524 9.491 0.033 RESID 60 (H): N 123.656 123.656 116.479 7.177 RESID 60 (H): HA 4.384 4.384 5.520 -1.136 RESID 60 (H): CA 55.467 55.467 53.216 2.251 RESID 60 (H): CB 30.819 30.819 32.156 -1.337 RESID 60 (H): H 9.284 9.284 8.050 1.234 RESID 61 (V): N 112.397 112.397 115.774 -3.377 RESID 61 (V): HA 4.737 4.737 4.769 -0.032 RESID 61 (V): CA 58.079 58.079 60.050 -1.971 RESID 61 (V): CB 33.885 33.885 35.415 -1.530 RESID 61 (V): H 6.262 6.262 8.211 -1.949 RESID 62 (E): HA 4.041 4.041 4.822 -0.781 RESID 62 (E): CA 56.328 56.328 56.183 0.145 RESID 62 (E): CB 29.752 29.752 29.111 0.641 RESID 63 (F): N 111.215 111.215 119.711 -8.496 RESID 63 (F): HA 4.571 4.571 4.652 -0.081 RESID 63 (F): CA 57.709 57.709 58.179 -0.470 RESID 63 (F): CB 37.605 37.605 41.333 -3.728 RESID 63 (F): H 6.419 6.419 8.200 -1.781 RESID 64 (L): N 119.701 119.701 121.621 -1.920 RESID 64 (L): HA 4.695 4.695 4.373 0.322 RESID 64 (L): CA 53.812 53.812 54.514 -0.702 RESID 64 (L): CB 44.338 44.338 43.891 0.447 RESID 64 (L): H 6.396 6.396 7.888 -1.492 RESID 65 (G): N 108.957 108.957 109.753 -0.796 RESID 65 (G): CA 43.178 43.178 43.329 -0.151 RESID 65 (G): H 8.084 8.084 7.903 0.181 RESID 66 (P): HA 4.411 4.411 4.159 0.252 RESID 66 (P): CA 64.995 64.995 64.782 0.213 RESID 66 (P): CB 31.791 31.791 32.015 -0.224 RESID 67 (L): N 114.479 114.479 118.612 -4.133 RESID 67 (L): HA 5.467 5.467 4.334 1.133 RESID 67 (L): CA 52.893 52.893 54.325 -1.432 RESID 67 (L): CB 40.438 40.438 41.464 -1.026 RESID 67 (L): H 7.484 7.484 7.939 -0.455 RESID 68 (G): N 108.957 108.957 107.601 1.356 RESID 68 (G): CA 49.507 49.507 46.855 2.652 RESID 68 (G): H 7.659 7.659 7.755 -0.096 RESID 69 (K): N 124.459 124.459 120.725 3.734 RESID 69 (K): HA 4.046 4.046 4.189 -0.143 RESID 69 (K): CA 61.036 61.036 57.949 3.087 RESID 69 (K): CB 31.592 31.592 32.351 -0.759 RESID 69 (K): H 9.149 9.149 7.756 1.393 RESID 70 (D): N 122.631 122.631 121.014 1.617 RESID 70 (D): HA 4.715 4.715 4.506 0.209 RESID 70 (D): CA 57.895 57.895 57.299 0.596 RESID 70 (D): CB 42.157 42.157 41.019 1.138 RESID 70 (D): H 8.519 8.519 7.822 0.697 RESID 71 (L): N 119.276 119.276 118.520 0.756 RESID 71 (L): HA 4.237 4.237 3.728 0.509 RESID 71 (L): CA 57.277 57.277 57.700 -0.423 RESID 71 (L): CB 43.077 43.077 41.045 2.032 RESID 71 (L): H 9.421 9.421 7.657 1.764 RESID 72 (T): N 119.204 119.204 113.293 5.911 RESID 72 (T): HA 4.033 4.033 3.449 0.584 RESID 72 (T): CA 67.403 67.403 66.412 0.991 RESID 72 (T): CB 68.170 68.170 68.047 0.123 RESID 72 (T): H 7.762 7.762 7.860 -0.098 RESID 73 (Q): N 125.845 125.845 120.654 5.191 RESID 73 (Q): HA 3.663 3.663 3.898 -0.235 RESID 73 (Q): CA 59.403 59.403 58.617 0.786 RESID 73 (Q): CB 25.559 25.559 28.177 -2.618 RESID 73 (Q): H 7.822 7.822 7.747 0.075 RESID 74 (A): N 123.013 123.013 122.956 0.057 RESID 74 (A): HA 4.133 4.133 4.139 -0.006 RESID 74 (A): CA 54.904 54.904 55.222 -0.319 RESID 74 (A): CB 19.150 19.150 18.092 1.058 RESID 74 (A): H 8.966 8.966 8.406 0.560 RESID 75 (W): N 120.717 120.717 120.147 0.570 RESID 75 (W): HA 4.899 4.899 4.449 0.450 RESID 75 (W): CA 59.072 59.072 60.377 -1.305 RESID 75 (W): CB 29.591 29.591 29.929 -0.338 RESID 75 (W): H 8.932 8.932 8.706 0.226 RESID 76 (A): N 119.394 119.394 120.479 -1.085 RESID 76 (A): HA 3.975 3.975 3.980 -0.005 RESID 76 (A): CA 54.878 54.878 55.258 -0.380 RESID 76 (A): CB 20.165 20.165 18.218 1.947 RESID 76 (A): H 7.650 7.650 8.391 -0.741 RESID 77 (V): N 119.658 119.658 119.466 0.192 RESID 77 (V): HA 3.224 3.224 3.616 -0.392 RESID 77 (V): CA 66.908 66.908 66.350 0.558 RESID 77 (V): CB 30.117 30.117 30.859 -0.742 RESID 77 (V): H 8.074 8.074 7.645 0.429 RESID 78 (A): N 121.951 121.951 122.550 -0.599 RESID 78 (A): HA 4.024 4.024 4.265 -0.241 RESID 78 (A): CA 54.841 54.841 55.221 -0.380 RESID 78 (A): CB 17.499 17.499 18.284 -0.785 RESID 78 (A): H 8.421 8.421 7.525 0.896 RESID 79 (I): N 118.384 118.384 118.414 -0.030 RESID 79 (I): HA 3.616 3.616 3.808 -0.192 RESID 79 (I): CA 63.984 63.984 64.668 -0.684 RESID 79 (I): CB 38.196 38.196 37.649 0.547 RESID 79 (I): H 8.122 8.122 8.118 0.004 RESID 80 (A): N 124.708 124.708 121.789 2.919 RESID 80 (A): HA 3.978 3.978 4.102 -0.124 RESID 80 (A): CA 54.915 54.915 54.760 0.155 RESID 80 (A): CB 18.105 18.105 18.862 -0.757 RESID 80 (A): H 8.694 8.694 7.777 0.917 RESID 81 (L): N 114.303 114.303 115.418 -1.115 RESID 81 (L): HA 4.380 4.380 4.369 0.011 RESID 81 (L): CA 54.582 54.582 54.576 0.006 RESID 81 (L): CB 43.212 43.212 42.584 0.628 RESID 81 (L): H 8.469 8.469 7.460 1.009 RESID 82 (G): N 112.196 112.196 107.407 4.789 RESID 82 (G): CA 46.958 46.958 45.560 1.398 RESID 82 (G): H 7.955 7.955 7.718 0.237 RESID 83 (V): N 109.426 109.426 110.888 -1.462 RESID 83 (V): HA 4.921 4.921 4.481 0.440 RESID 83 (V): CA 59.182 59.182 60.621 -1.439 RESID 83 (V): CB 31.441 31.441 32.920 -1.479 RESID 83 (V): H 8.267 8.267 7.657 0.610 RESID 84 (E): N 127.081 127.081 123.027 4.054 RESID 84 (E): HA 3.584 3.584 3.685 -0.101 RESID 84 (E): CA 61.356 61.356 60.565 0.791 RESID 84 (E): CB 28.970 28.970 28.556 0.414 RESID 84 (E): H 10.566 10.566 8.343 2.223 RESID 85 (D): N 117.467 117.467 116.119 1.348 RESID 85 (D): HA 4.587 4.587 4.470 0.117 RESID 85 (D): CA 56.279 56.279 56.216 0.063 RESID 85 (D): CB 39.732 39.732 40.112 -0.380 RESID 85 (D): H 8.946 8.946 8.792 0.154 RESID 86 (K): N 119.121 119.121 116.405 2.716 RESID 86 (K): HA 4.419 4.419 4.376 0.043 RESID 86 (K): CA 57.179 57.179 57.126 0.053 RESID 86 (K): CB 33.426 33.426 33.952 -0.526 RESID 86 (K): H 7.745 7.745 7.808 -0.063 RESID 87 (I): N 108.193 108.193 113.749 -5.556 RESID 87 (I): HA 4.238 4.238 4.290 -0.052 RESID 87 (I): CA 59.320 59.320 61.827 -2.507 RESID 87 (I): CB 40.000 40.000 38.180 1.820 RESID 87 (I): H 7.343 7.343 7.589 -0.246 RESID 88 (T): N 119.455 119.455 117.992 1.463 RESID 88 (T): HA 4.053 4.053 3.952 0.101 RESID 88 (T): CA 69.780 69.780 67.413 2.367 RESID 88 (T): CB 68.491 68.491 68.609 -0.118 RESID 88 (T): H 7.746 7.746 8.018 -0.272 RESID 89 (A): N 123.122 123.122 123.424 -0.302 RESID 89 (A): HA 4.600 4.600 4.572 0.028 RESID 89 (A): CA 57.291 57.291 56.063 1.228 RESID 89 (A): CB 15.197 15.197 16.839 -1.642 RESID 89 (A): H 9.125 9.125 8.575 0.550 RESID 90 (P): HA 4.416 4.416 4.374 0.042 RESID 90 (P): CA 65.221 65.221 64.771 0.450 RESID 90 (P): CB 31.411 31.411 31.363 0.047 RESID 91 (M): N 119.468 119.468 119.363 0.105 RESID 91 (M): HA 4.370 4.370 4.107 0.263 RESID 91 (M): CA 56.901 56.901 58.542 -1.641 RESID 91 (M): CB 30.059 30.059 32.047 -1.988 RESID 91 (M): H 8.176 8.176 7.433 0.743 RESID 92 (F): N 120.720 120.720 118.391 2.329 RESID 92 (F): HA 4.518 4.518 4.320 0.198 RESID 92 (F): CA 63.883 63.883 61.520 2.363 RESID 92 (F): CB 39.324 39.324 38.618 0.706 RESID 92 (F): H 8.650 8.650 8.136 0.514 RESID 93 (E): N 117.705 117.705 120.232 -2.527 RESID 93 (E): HA 4.066 4.066 4.079 -0.013 RESID 93 (E): CA 59.403 59.403 60.177 -0.774 RESID 93 (E): CB 29.642 29.642 29.705 -0.063 RESID 93 (E): H 8.240 8.240 8.087 0.153 RESID 94 (A): N 123.067 123.067 119.471 3.596 RESID 94 (A): HA 4.451 4.451 4.471 -0.020 RESID 94 (A): CA 53.995 53.995 54.342 -0.347 RESID 94 (A): CB 19.003 19.003 19.113 -0.110 RESID 94 (A): H 8.431 8.431 7.349 1.082 RESID 95 (V): N 115.582 115.582 115.101 0.481 RESID 95 (V): HA 3.722 3.722 3.935 -0.213 RESID 95 (V): CA 65.804 65.804 64.285 1.519 RESID 95 (V): CB 31.739 31.739 32.357 -0.618 RESID 95 (V): H 8.467 8.467 7.671 0.796 RESID 96 (Q): N 113.295 113.295 117.521 -4.226 RESID 96 (Q): HA 4.551 4.551 4.438 0.113 RESID 96 (Q): CA 58.226 58.226 57.160 1.067 RESID 96 (Q): CB 30.679 30.679 30.583 0.096 RESID 96 (Q): H 8.184 8.184 8.332 -0.148 RESID 97 (K): N 118.621 118.621 120.011 -1.390 RESID 97 (K): HA 4.687 4.687 4.224 0.463 RESID 97 (K): CA 57.159 57.159 58.710 -1.551 RESID 97 (K): CB 32.542 32.542 33.190 -0.648 RESID 97 (K): H 8.231 8.231 7.845 0.386 RESID 98 (T): N 110.486 110.486 107.500 2.986 RESID 98 (T): HA 4.285 4.285 4.413 -0.128 RESID 98 (T): CA 62.420 62.420 61.777 0.643 RESID 98 (T): CB 68.343 68.343 71.037 -2.694 RESID 98 (T): H 8.612 8.612 8.100 0.512 RESID 99 (Q): N 115.751 115.751 116.935 -1.184 RESID 99 (Q): HA 4.185 4.185 4.122 0.063 RESID 99 (Q): CA 56.986 56.986 57.177 -0.191 RESID 99 (Q): CB 25.623 25.623 26.558 -0.935 RESID 99 (Q): H 6.979 6.979 7.974 -0.995 RESID 100 (T): N 108.660 108.660 112.970 -4.310 RESID 100 (T): HA 4.350 4.350 4.152 0.198 RESID 100 (T): CA 61.035 61.035 64.209 -3.174 RESID 100 (T): CB 68.306 68.306 69.372 -1.066 RESID 100 (T): H 8.362 8.362 7.656 0.706 RESID 101 (V): N 121.417 121.417 122.865 -1.448 RESID 101 (V): HA 4.193 4.193 3.672 0.521 RESID 101 (V): CA 61.967 61.967 64.544 -2.577 RESID 101 (V): CB 31.349 31.349 31.000 0.349 RESID 101 (V): H 7.376 7.376 7.788 -0.412 RESID 102 (Q): N 127.472 127.472 125.318 2.154 RESID 102 (Q): HA 4.564 4.564 4.593 -0.029 RESID 102 (Q): CA 55.116 55.116 55.597 -0.481 RESID 102 (Q): CB 30.768 30.768 32.493 -1.725 RESID 102 (Q): H 9.583 9.583 8.528 1.055 RESID 103 (S): N 116.698 116.698 114.042 2.656 RESID 103 (S): HA 4.883 4.883 4.772 0.111 RESID 103 (S): CA 56.423 56.423 57.259 -0.836 RESID 103 (S): CB 66.834 66.834 66.039 0.795 RESID 103 (S): H 8.539 8.539 8.424 0.115 RESID 104 (V): N 120.375 120.375 123.490 -3.115 RESID 104 (V): HA 3.740 3.740 3.720 0.020 RESID 104 (V): CA 65.756 65.756 65.623 0.133 RESID 104 (V): CB 30.929 30.929 31.455 -0.526 RESID 104 (V): H 8.929 8.929 8.680 0.249 RESID 105 (A): N 125.255 125.255 119.860 5.395 RESID 105 (A): HA 4.000 4.000 4.038 -0.038 RESID 105 (A): CA 54.906 54.906 54.516 0.390 RESID 105 (A): CB 18.053 18.053 17.679 0.374 RESID 105 (A): H 8.099 8.099 8.265 -0.166 RESID 106 (D): N 118.317 118.317 117.649 0.668 RESID 106 (D): HA 4.375 4.375 4.615 -0.240 RESID 106 (D): CA 56.664 56.664 56.391 0.273 RESID 106 (D): CB 42.767 42.767 42.067 0.700 RESID 106 (D): H 7.603 7.603 8.039 -0.436 RESID 107 (I): N 120.210 120.210 119.735 0.475 RESID 107 (I): HA 3.331 3.331 3.947 -0.616 RESID 107 (I): CA 65.609 65.609 64.197 1.412 RESID 107 (I): CB 37.890 37.890 37.799 0.091 RESID 107 (I): H 7.342 7.342 7.324 0.018 RESID 108 (R): N 119.234 119.234 120.002 -0.768 RESID 108 (R): HA 2.797 2.797 3.335 -0.538 RESID 108 (R): CA 58.656 58.656 59.332 -0.676 RESID 108 (R): CB 29.842 29.842 28.971 0.870 RESID 108 (R): H 6.677 6.677 8.205 -1.528 RESID 109 (K): N 117.662 117.662 120.353 -2.691 RESID 109 (K): HA 3.846 3.846 4.043 -0.197 RESID 109 (K): CA 59.219 59.219 58.328 0.892 RESID 109 (K): CB 31.974 31.974 31.279 0.695 RESID 109 (K): H 7.164 7.164 7.560 -0.396 RESID 110 (V): N 118.257 118.257 119.246 -0.989 RESID 110 (V): HA 3.641 3.641 3.604 0.037 RESID 110 (V): CA 66.062 66.062 66.726 -0.664 RESID 110 (V): CB 31.224 31.224 31.449 -0.225 RESID 110 (V): H 7.269 7.269 7.442 -0.173 RESID 111 (F): N 118.699 118.699 118.526 0.173 RESID 111 (F): HA 3.910 3.910 4.095 -0.185 RESID 111 (F): CA 61.480 61.480 63.036 -1.556 RESID 111 (F): CB 38.423 38.423 38.565 -0.142 RESID 111 (F): H 7.411 7.411 7.678 -0.267 RESID 112 (V): N 121.527 121.527 119.354 2.173 RESID 112 (V): HA 4.611 4.611 3.942 0.669 RESID 112 (V): CA 64.719 64.719 65.607 -0.888 RESID 112 (V): CB 31.371 31.371 31.567 -0.196 RESID 112 (V): H 8.424 8.424 7.559 0.865 RESID 113 (D): N 124.032 124.032 120.226 3.806 RESID 113 (D): HA 4.447 4.447 4.393 0.054 RESID 113 (D): CA 56.678 56.678 57.405 -0.727 RESID 113 (D): CB 39.280 39.280 41.165 -1.885 RESID 113 (D): H 9.048 9.048 8.338 0.710 RESID 114 (A): N 121.399 121.399 120.394 1.005 RESID 114 (A): HA 4.467 4.467 4.110 0.357 RESID 114 (A): CA 51.878 51.878 53.944 -2.066 RESID 114 (A): CB 18.613 18.613 19.645 -1.032 RESID 114 (A): H 7.505 7.505 7.928 -0.423 RESID 115 (G): N 105.755 105.755 103.443 2.312 RESID 115 (G): CA 45.103 45.103 44.720 0.383 RESID 115 (G): H 7.895 7.895 7.689 0.206 RESID 116 (V): N 124.542 124.542 121.905 2.637 RESID 116 (V): HA 4.020 4.020 4.014 0.006 RESID 116 (V): CA 61.601 61.601 62.945 -1.344 RESID 116 (V): CB 31.739 31.739 32.539 -0.800 RESID 116 (V): H 8.095 8.095 7.900 0.195 RESID 117 (K): N 128.363 128.363 128.043 0.320 RESID 117 (K): HA 4.183 4.183 4.175 0.008 RESID 117 (K): CA 57.085 57.085 57.357 -0.272 RESID 117 (K): CB 31.812 31.812 33.160 -1.348 RESID 117 (K): H 9.102 9.102 8.752 0.350 RESID 118 (G): N 116.049 116.049 114.230 1.819 RESID 118 (G): CA 47.668 47.668 47.142 0.526 RESID 118 (G): H 9.300 9.300 9.049 0.251 RESID 119 (E): N 118.512 118.512 118.916 -0.404 RESID 119 (E): HA 4.226 4.226 4.110 0.116 RESID 119 (E): CA 59.523 59.523 58.555 0.968 RESID 119 (E): CB 28.813 28.813 29.181 -0.368 RESID 119 (E): H 9.501 9.501 8.724 0.777 RESID 120 (D): N 121.262 121.262 120.218 1.044 RESID 120 (D): HA 4.579 4.579 4.580 -0.001 RESID 120 (D): CA 56.559 56.559 55.877 0.682 RESID 120 (D): CB 39.632 39.632 41.549 -1.917 RESID 120 (D): H 7.088 7.088 7.617 -0.529 RESID 121 (Y): N 123.619 123.619 121.959 1.660 RESID 121 (Y): HA 3.722 3.722 4.029 -0.307 RESID 121 (Y): CA 62.151 62.151 61.755 0.396 RESID 121 (Y): CB 38.002 38.002 38.479 -0.477 RESID 121 (Y): H 7.986 7.986 7.984 0.002 RESID 122 (D): N 119.702 119.702 118.330 1.372 RESID 122 (D): HA 4.254 4.254 4.554 -0.300 RESID 122 (D): CA 57.122 57.122 55.818 1.304 RESID 122 (D): CB 39.611 39.611 40.795 -1.184 RESID 122 (D): H 8.812 8.812 8.239 0.573 RESID 123 (A): N 121.138 121.138 121.222 -0.084 RESID 123 (A): HA 4.226 4.226 4.323 -0.097 RESID 123 (A): CA 54.230 54.230 54.105 0.125 RESID 123 (A): CB 18.126 18.126 19.165 -1.039 RESID 123 (A): H 7.696 7.696 7.263 0.433 RESID 124 (A): N 120.299 120.299 122.454 -2.155 RESID 124 (A): HA 4.106 4.106 4.073 0.033 RESID 124 (A): CA 54.326 54.326 54.847 -0.521 RESID 124 (A): CB 18.565 18.565 18.189 0.376 RESID 124 (A): H 7.935 7.935 8.165 -0.230 RESID 125 (W): N 121.357 121.357 122.063 -0.706 RESID 125 (W): HA 3.476 3.476 4.392 -0.916 RESID 125 (W): CA 61.463 61.463 60.140 1.323 RESID 125 (W): CB 28.377 28.377 29.225 -0.848 RESID 125 (W): H 8.948 8.948 8.529 0.419 RESID 126 (N): N 110.817 110.817 112.636 -1.819 RESID 126 (N): HA 4.843 4.843 4.692 0.150 RESID 126 (N): CA 52.522 52.522 53.347 -0.825 RESID 126 (N): CB 40.070 40.070 38.489 1.581 RESID 126 (N): H 7.024 7.024 7.902 -0.878 RESID 127 (S): N 116.650 116.650 115.373 1.277 RESID 127 (S): HA 4.472 4.472 4.512 -0.040 RESID 127 (S): CA 58.535 58.535 57.397 1.138 RESID 127 (S): CB 65.513 65.513 64.607 0.906 RESID 127 (S): H 7.831 7.831 7.711 0.120 RESID 128 (F): HA 4.278 4.278 4.335 -0.057 RESID 128 (F): CA 61.055 61.055 60.660 0.396 RESID 128 (F): CB 38.368 38.368 39.234 -0.866 RESID 129 (V): N 120.058 120.058 118.791 1.267 RESID 129 (V): HA 3.714 3.714 3.685 0.029 RESID 129 (V): CA 65.672 65.672 66.763 -1.091 RESID 129 (V): CB 31.778 31.778 30.963 0.815 RESID 129 (V): H 8.340 8.340 7.765 0.575 RESID 130 (V): N 122.552 122.552 119.051 3.501 RESID 130 (V): HA 3.511 3.511 3.583 -0.072 RESID 130 (V): CA 66.834 66.834 66.673 0.161 RESID 130 (V): CB 31.224 31.224 31.244 -0.020 RESID 130 (V): H 7.163 7.163 7.567 -0.404 RESID 131 (K): N 122.079 122.079 119.777 2.302 RESID 131 (K): HA 3.756 3.756 3.730 0.026 RESID 131 (K): CA 59.734 59.734 59.303 0.431 RESID 131 (K): CB 31.518 31.518 31.257 0.261 RESID 131 (K): H 7.852 7.852 7.499 0.353 RESID 132 (S): N 115.836 115.836 114.468 1.368 RESID 132 (S): HA 4.155 4.155 4.032 0.123 RESID 132 (S): CA 61.022 61.022 61.168 -0.146 RESID 132 (S): CB 62.309 62.309 62.736 -0.427 RESID 132 (S): H 8.258 8.258 7.941 0.317 RESID 133 (L): N 124.754 124.754 122.448 2.306 RESID 133 (L): HA 4.197 4.197 3.951 0.246 RESID 133 (L): CA 57.564 57.564 58.077 -0.513 RESID 133 (L): CB 44.161 44.161 42.022 2.139 RESID 133 (L): H 8.140 8.140 7.794 0.346 RESID 134 (V): N 123.461 123.461 119.467 3.994 RESID 134 (V): HA 3.281 3.281 3.755 -0.474 RESID 134 (V): CA 68.857 68.857 66.539 2.318 RESID 134 (V): CB 30.856 30.856 31.124 -0.268 RESID 134 (V): H 8.718 8.718 8.480 0.238 RESID 135 (A): N 121.739 121.739 119.741 1.998 RESID 135 (A): HA 4.164 4.164 3.984 0.180 RESID 135 (A): CA 54.929 54.929 55.187 -0.258 RESID 135 (A): CB 17.426 17.426 18.073 -0.646 RESID 135 (A): H 7.513 7.513 7.821 -0.308 RESID 136 (Q): N 119.033 119.033 117.836 1.197 RESID 136 (Q): HA 4.076 4.076 3.962 0.114 RESID 136 (Q): CA 59.109 59.109 58.740 0.369 RESID 136 (Q): CB 29.085 29.085 28.256 0.829 RESID 136 (Q): H 8.473 8.473 7.932 0.541 RESID 137 (Q): N 119.734 119.734 118.799 0.935 RESID 137 (Q): HA 3.512 3.512 3.940 -0.428 RESID 137 (Q): CA 59.882 59.882 58.656 1.226 RESID 137 (Q): CB 30.843 30.843 28.078 2.765 RESID 137 (Q): H 7.995 7.995 7.515 0.480 RESID 138 (E): N 121.309 121.309 120.229 1.080 RESID 138 (E): HA 3.935 3.935 4.009 -0.074 RESID 138 (E): CA 58.977 58.977 59.859 -0.882 RESID 138 (E): CB 28.965 28.965 29.218 -0.253 RESID 138 (E): H 8.291 8.291 8.648 -0.357 RESID 139 (K): N 122.121 122.121 119.604 2.517 RESID 139 (K): HA 4.117 4.117 4.047 0.070 RESID 139 (K): CA 58.924 58.924 59.190 -0.266 RESID 139 (K): CB 32.592 32.592 32.461 0.131 RESID 139 (K): H 8.603 8.603 7.882 0.721 RESID 140 (A): N 120.286 120.286 121.740 -1.454 RESID 140 (A): HA 4.410 4.410 4.181 0.229 RESID 140 (A): CA 55.063 55.063 55.020 0.043 RESID 140 (A): CB 18.446 18.446 18.576 -0.130 RESID 140 (A): H 8.140 8.140 7.684 0.456 RESID 141 (A): N 116.994 116.994 121.256 -4.262 RESID 141 (A): HA 3.648 3.648 4.023 -0.375 RESID 141 (A): CA 54.515 54.515 54.593 -0.078 RESID 141 (A): CB 18.001 18.001 18.855 -0.854 RESID 141 (A): H 7.251 7.251 8.725 -1.474 RESID 142 (A): N 121.272 121.272 118.918 2.354 RESID 142 (A): HA 4.184 4.184 4.190 -0.006 RESID 142 (A): CA 54.657 54.657 53.734 0.923 RESID 142 (A): CB 18.217 18.217 18.428 -0.211 RESID 142 (A): H 7.940 7.940 7.932 0.008 RESID 143 (D): N 121.599 121.599 118.521 3.078 RESID 143 (D): HA 4.336 4.336 4.526 -0.190 RESID 143 (D): CA 56.975 56.975 55.356 1.619 RESID 143 (D): CB 40.035 40.035 41.507 -1.472 RESID 143 (D): H 9.272 9.272 7.744 1.528 RESID 144 (L): HA 4.111 4.111 3.949 0.162 RESID 144 (L): CA 54.547 54.547 56.323 -1.776 RESID 144 (L): CB 41.055 41.055 39.217 1.838 RESID 145 (Q): N 116.940 116.940 117.667 -0.727 RESID 145 (Q): HA 3.752 3.752 4.045 -0.293 RESID 145 (Q): CA 55.823 55.823 57.069 -1.246 RESID 145 (Q): CB 26.132 26.132 28.681 -2.549 RESID 145 (Q): H 7.750 7.750 8.318 -0.568 RESID 146 (L): N 119.399 119.399 118.365 1.034 RESID 146 (L): HA 3.886 3.886 4.626 -0.740 RESID 146 (L): CA 56.313 56.313 55.352 0.961 RESID 146 (L): CB 43.142 43.142 43.292 -0.150 RESID 146 (L): H 7.516 7.516 7.569 -0.053 RESID 147 (Q): N 123.118 123.118 123.506 -0.388 RESID 147 (Q): HA 4.147 4.147 4.366 -0.219 RESID 147 (Q): CA 54.867 54.867 55.274 -0.407 RESID 147 (Q): CB 30.525 30.525 29.825 0.700 RESID 147 (Q): H 8.895 8.895 8.478 0.417 RESID 148 (G): N 106.555 106.555 108.556 -2.001 RESID 148 (G): CA 45.104 45.104 45.174 -0.070 RESID 148 (G): H 7.275 7.275 7.947 -0.672 RESID 149 (V): N 110.030 110.030 120.000 -9.970 RESID 149 (V): HA 4.471 4.471 4.440 0.031 RESID 149 (V): CA 57.637 57.637 58.720 -1.083 RESID 149 (V): CB 34.682 34.682 32.551 2.131 RESID 149 (V): H 8.267 8.267 7.841 0.426 RESID 150 (P): HA 4.810 4.810 4.573 0.237 RESID 150 (P): CA 62.144 62.144 62.706 -0.562 RESID 150 (P): CB 34.926 34.926 31.809 3.117 RESID 151 (A): N 123.567 123.567 126.561 -2.994 RESID 151 (A): HA 4.885 4.885 4.605 0.280 RESID 151 (A): CA 51.625 51.625 51.345 0.280 RESID 151 (A): CB 24.847 24.847 22.299 2.548 RESID 151 (A): H 8.249 8.249 8.484 -0.235 RESID 152 (M): N 121.866 121.866 123.620 -1.754 RESID 152 (M): HA 5.724 5.724 4.826 0.898 RESID 152 (M): CA 55.487 55.487 54.995 0.492 RESID 152 (M): CB 36.830 36.830 34.687 2.143 RESID 152 (M): H 8.610 8.610 8.506 0.104 RESID 153 (Y): N 124.782 124.782 122.986 1.796 RESID 153 (Y): HA 5.754 5.754 4.758 0.996 RESID 153 (Y): CA 56.208 56.208 58.660 -2.452 RESID 153 (Y): CB 42.990 42.990 40.491 2.499 RESID 153 (Y): H 9.685 9.685 8.107 1.578 RESID 154 (V): N 121.914 121.914 117.131 4.783 RESID 154 (V): CB 34.660 34.660 34.127 0.533 RESID 154 (V): H 9.441 9.441 8.392 1.049 RESID 155 (N): HA 4.739 4.739 4.861 -0.122 RESID 155 (N): CA 54.473 54.473 53.297 1.176 RESID 155 (N): CB 37.154 37.154 41.247 -4.093 RESID 156 (G): N 106.059 106.059 108.479 -2.420 RESID 156 (G): CA 46.186 46.186 46.458 -0.272 RESID 156 (G): H 9.354 9.354 8.865 0.489 RESID 157 (K): N 114.357 114.357 116.367 -2.010 RESID 157 (K): HA 4.552 4.552 4.407 0.145 RESID 157 (K): CA 56.755 56.755 55.419 1.335 RESID 157 (K): CB 36.788 36.788 33.606 3.182 RESID 157 (K): H 7.877 7.877 7.991 -0.114 RESID 158 (Y): N 117.900 117.900 118.137 -0.237 RESID 158 (Y): HA 5.864 5.864 5.605 0.259 RESID 158 (Y): CA 54.856 54.856 56.296 -1.440 RESID 158 (Y): CB 42.879 42.879 41.246 1.633 RESID 158 (Y): H 7.876 7.876 7.671 0.205 RESID 159 (Q): N 125.094 125.094 120.605 4.489 RESID 159 (Q): HA 4.753 4.753 5.051 -0.298 RESID 159 (Q): CA 53.406 53.406 53.633 -0.227 RESID 159 (Q): CB 31.849 31.849 33.428 -1.579 RESID 159 (Q): H 9.701 9.701 9.146 0.555 RESID 160 (L): N 131.941 131.941 122.536 9.405 RESID 160 (L): HA 4.011 4.011 4.267 -0.256 RESID 160 (L): CA 53.995 53.995 54.781 -0.786 RESID 160 (L): CB 40.075 40.075 42.244 -2.169 RESID 160 (L): H 8.551 8.551 8.018 0.533 RESID 161 (N): N 118.639 118.639 120.042 -1.403 RESID 161 (N): HA 5.496 5.496 5.201 0.295 RESID 161 (N): CA 49.769 49.769 50.321 -0.552 RESID 161 (N): CB 38.911 38.911 39.416 -0.505 RESID 161 (N): H 8.285 8.285 8.294 -0.009 RESID 162 (P): HA 4.789 4.789 4.603 0.186 RESID 162 (P): CA 64.774 64.774 65.238 -0.464 RESID 162 (P): CB 32.178 32.178 32.416 -0.238 RESID 163 (Q): N 116.006 116.006 117.125 -1.119 RESID 163 (Q): HA 4.226 4.226 4.463 -0.237 RESID 163 (Q): CA 57.966 57.966 56.812 1.154 RESID 163 (Q): CB 27.976 27.976 27.471 0.505 RESID 163 (Q): H 8.086 8.086 8.604 -0.518 RESID 164 (G): N 107.393 107.393 106.748 0.645 RESID 164 (G): CA 44.603 44.603 45.017 -0.414 RESID 164 (G): H 8.030 8.030 8.292 -0.262 RESID 165 (M): N 119.802 119.802 119.488 0.314 RESID 165 (M): HA 4.636 4.636 4.577 0.059 RESID 165 (M): CA 54.567 54.567 55.019 -0.452 RESID 165 (M): CB 34.464 34.464 34.813 -0.349 RESID 165 (M): H 7.451 7.451 7.602 -0.151 RESID 166 (D): N 121.681 121.681 120.560 1.121 RESID 166 (D): HA 4.633 4.633 4.540 0.093 RESID 166 (D): CA 54.181 54.181 54.948 -0.767 RESID 166 (D): CB 40.653 40.653 40.674 -0.021 RESID 166 (D): H 8.694 8.694 8.569 0.125 RESID 167 (T): N 112.609 112.609 116.644 -4.035 RESID 167 (T): HA 4.224 4.224 4.629 -0.405 RESID 167 (T): CA 60.340 60.340 60.934 -0.593 RESID 167 (T): CB 68.416 68.416 68.093 0.323 RESID 167 (T): H 7.860 7.860 8.254 -0.394 RESID 168 (S): N 118.936 118.936 118.675 0.261 RESID 168 (S): HA 4.158 4.158 4.366 -0.208 RESID 168 (S): CA 60.874 60.874 61.019 -0.145 RESID 168 (S): CB 63.123 63.123 63.549 -0.426 RESID 168 (S): H 8.739 8.739 8.706 0.033 RESID 169 (N): N 117.875 117.875 116.059 1.816 RESID 169 (N): HA 4.773 4.773 4.898 -0.125 RESID 169 (N): CA 52.348 52.348 53.404 -1.056 RESID 169 (N): CB 40.692 40.692 40.047 0.645 RESID 169 (N): H 7.341 7.341 8.268 -0.927 RESID 170 (M): N 123.431 123.431 113.975 9.456 RESID 170 (M): HA 4.600 4.600 3.988 0.612 RESID 170 (M): CA 57.233 57.233 57.662 -0.429 RESID 170 (M): CB 32.751 32.751 29.619 3.131 RESID 170 (M): H 9.186 9.186 8.613 0.573 RESID 171 (D): N 120.825 120.825 120.719 0.106 RESID 171 (D): HA 4.493 4.493 4.452 0.041 RESID 171 (D): CA 57.506 57.506 57.746 -0.240 RESID 171 (D): CB 39.788 39.788 41.507 -1.719 RESID 171 (D): H 8.232 8.232 8.136 0.096 RESID 172 (V): N 122.666 122.666 119.891 2.775 RESID 172 (V): HA 3.778 3.778 3.819 -0.041 RESID 172 (V): CA 65.539 65.539 65.312 0.227 RESID 172 (V): CB 31.855 31.855 31.120 0.735 RESID 172 (V): H 7.872 7.872 8.018 -0.146 RESID 173 (F): N 121.872 121.872 121.158 0.714 RESID 173 (F): HA 4.380 4.380 4.269 0.111 RESID 173 (F): CA 61.464 61.464 61.794 -0.330 RESID 173 (F): CB 39.274 39.274 38.856 0.418 RESID 173 (F): H 8.250 8.250 8.035 0.215 RESID 174 (V): N 117.535 117.535 118.931 -1.396 RESID 174 (V): HA 3.043 3.043 3.665 -0.622 RESID 174 (V): CA 66.903 66.903 66.144 0.759 RESID 174 (V): CB 31.371 31.371 30.876 0.495 RESID 174 (V): H 8.138 8.138 7.784 0.354 RESID 175 (A): N 121.129 121.129 121.355 -0.226 RESID 175 (A): HA 4.126 4.126 4.068 0.058 RESID 175 (A): CA 54.768 54.768 54.746 0.022 RESID 175 (A): CB 18.015 18.015 18.512 -0.498 RESID 175 (A): H 7.396 7.396 7.780 -0.384 RESID 176 (Q): N 120.043 120.043 116.316 3.727 RESID 176 (Q): HA 4.079 4.079 4.219 -0.140 RESID 176 (Q): CA 58.962 58.962 57.852 1.110 RESID 176 (Q): CB 28.049 28.049 29.563 -1.514 RESID 176 (Q): H 8.721 8.721 7.543 1.178 RESID 177 (Y): N 127.981 127.981 123.359 4.622 RESID 177 (Y): HA 3.591 3.591 4.037 -0.446 RESID 177 (Y): CA 61.562 61.562 61.746 -0.184 RESID 177 (Y): CB 37.978 37.978 38.386 -0.408 RESID 177 (Y): H 9.002 9.002 8.423 0.579 RESID 178 (A): N 119.796 119.796 119.404 0.392 RESID 178 (A): HA 4.030 4.030 3.938 0.092 RESID 178 (A): CA 55.405 55.405 55.393 0.012 RESID 178 (A): CB 17.969 17.969 18.103 -0.134 RESID 178 (A): H 8.392 8.392 8.194 0.198 RESID 179 (D): N 117.823 117.823 117.464 0.359 RESID 179 (D): HA 4.419 4.419 4.384 0.035 RESID 179 (D): CA 57.296 57.296 57.235 0.061 RESID 179 (D): CB 41.803 41.803 40.852 0.951 RESID 179 (D): H 8.379 8.379 7.826 0.553 RESID 180 (T): N 117.846 117.846 115.708 2.138 RESID 180 (T): HA 4.179 4.179 3.994 0.185 RESID 180 (T): CA 67.378 67.378 65.775 1.603 RESID 180 (T): CB 67.733 67.733 68.445 -0.712 RESID 180 (T): H 8.255 8.255 7.780 0.475 RESID 181 (V): N 120.101 120.101 120.411 -0.310 RESID 181 (V): HA 3.181 3.181 3.555 -0.374 RESID 181 (V): CA 67.780 67.780 67.021 0.759 RESID 181 (V): CB 30.931 30.931 31.065 -0.134 RESID 181 (V): H 7.772 7.772 8.196 -0.424 RESID 182 (K): N 119.144 119.144 119.687 -0.543 RESID 182 (K): HA 3.630 3.630 3.991 -0.361 RESID 182 (K): CA 60.361 60.361 59.096 1.265 RESID 182 (K): CB 32.280 32.280 32.081 0.199 RESID 182 (K): H 7.758 7.758 7.516 0.242 RESID 183 (Q): N 116.269 116.269 118.367 -2.098 RESID 183 (Q): HA 3.985 3.985 3.943 0.042 RESID 183 (Q): CA 59.283 59.283 58.707 0.576 RESID 183 (Q): CB 29.323 29.323 28.595 0.729 RESID 183 (Q): H 8.114 8.114 8.044 0.070 RESID 184 (L): N 119.688 119.688 117.837 1.851 RESID 184 (L): HA 3.635 3.635 3.857 -0.222 RESID 184 (L): CA 57.041 57.041 56.204 0.837 RESID 184 (L): CB 42.060 42.060 41.804 0.256 RESID 184 (L): H 8.000 8.000 7.369 0.631 RESID 185 (V): N 121.017 121.017 116.358 4.659 RESID 185 (V): HA 3.512 3.512 3.848 -0.336 RESID 185 (V): CA 65.742 65.742 64.801 0.941 RESID 185 (V): CB 31.564 31.564 32.003 -0.439 RESID 185 (V): H 8.494 8.494 7.737 0.757 RESID 186 (E): N 117.535 117.535 117.198 0.337 RESID 186 (E): HA 4.120 4.120 4.392 -0.272 RESID 186 (E): CA 57.159 57.159 56.563 0.596 RESID 186 (E): CB 29.789 29.789 30.477 -0.688 RESID 186 (E): H 7.541 7.541 7.569 -0.028 RESID 187 (K): N 121.929 121.929 120.978 0.951 RESID 187 (K): HA 4.126 4.126 4.409 -0.283 RESID 187 (K): CA 57.748 57.748 55.389 2.359 RESID 187 (K): CB 32.718 32.718 31.867 0.850 RESID 187 (K): H 7.358 7.358 7.466 -0.108 N HA C CA CB H RESID 1 (A): 4.314 0.429 ----- -1.671 1.275 -0.413 RESID 2 (Q): 4.006 -0.085 ----- 0.056 -1.754 0.357 RESID 3 (I): 0.219 -0.241 ----- 0.875 -0.527 -0.102 RESID 4 (T): 1.514 -0.140 ----- 0.749 0.832 0.824 RESID 5 (D): 4.845 -0.197 ----- 0.971 0.615 0.065 RESID 6 (G): 5.452 ----- ----- -0.939 ----- -0.132 RESID 7 (K): 3.358 0.066 ----- -0.255 -1.909 0.708 RESID 8 (Q): -0.317 -0.259 ----- 1.934 -4.559 0.714 RESID 9 (Y): -2.927 -0.164 ----- -1.046 -0.284 -0.032 RESID 10 (I): 1.238 0.152 ----- -0.649 0.263 0.221 RESID 11 (T): 9.267 -0.120 ----- 1.766 -1.248 0.838 RESID 12 (L): 8.019 -0.319 ----- 1.327 -2.132 0.489 RESID 13 (D): 1.273 -0.089 ----- -0.376 -0.434 0.168 RESID 14 (K): -0.442 0.085 ----- -1.420 -0.487 -0.387 RESID 15 (P): ----- -0.147 ----- -0.154 2.304 ----- RESID 16 (I): ----- 0.133 ----- -1.725 -2.804 ----- RESID 17 (A): 1.427 0.284 ----- -0.325 1.383 0.071 RESID 18 (G): ----- ----- ----- -0.530 ----- ----- RESID 20 (P): ----- 0.007 ----- 1.062 -0.618 ----- RESID 23 (L): ----- 0.515 ----- -1.584 0.377 ----- RESID 24 (E): 8.858 0.216 ----- -1.926 1.530 0.710 RESID 25 (F): -0.792 0.917 ----- -1.339 0.882 0.560 RESID 26 (F): 0.421 -0.167 ----- -1.883 0.571 0.014 RESID 27 (S): -4.392 -1.252 ----- -1.995 -0.816 -1.768 RESID 28 (F): 13.161 0.033 ----- 3.726 -0.894 1.878 RESID 29 (Y): 0.518 -0.377 ----- 2.300 0.577 0.337 RESID 30 (C): 2.552 0.067 ----- -2.095 18.511 -0.659 RESID 31 (P): ----- 0.718 ----- 0.367 0.126 ----- RESID 32 (H): ----- 0.284 ----- -1.438 1.536 ----- RESID 33 (C): 0.262 0.350 ----- 1.282 8.324 0.289 RESID 34 (Y): 2.988 -0.415 ----- -1.351 -0.643 0.187 RESID 35 (Q): 0.935 -0.108 ----- -0.085 -0.096 -0.282 RESID 36 (F): 4.798 -0.166 ----- 0.638 0.122 0.320 RESID 37 (E): 1.699 -0.056 ----- 2.378 0.651 0.400 RESID 38 (E): -3.553 -0.064 ----- -1.396 -1.799 0.580 RESID 39 (V): -0.150 -0.012 ----- -0.129 -0.857 -0.851 RESID 40 (L): 0.301 -0.261 ----- 0.503 0.190 0.343 RESID 41 (H): -4.580 0.067 ----- -1.516 -1.371 -0.839 RESID 42 (V): -0.408 -0.660 ----- 1.643 0.267 0.049 RESID 43 (S): -2.730 -0.146 ----- -1.022 -0.371 -0.189 RESID 44 (D): -0.047 0.041 ----- -0.162 0.066 0.273 RESID 45 (N): 0.870 -0.180 ----- 0.803 0.688 -0.365 RESID 46 (V): 1.455 -0.351 ----- 1.695 0.073 0.180 RESID 47 (R): -1.582 -0.190 ----- 0.476 0.420 0.392 RESID 48 (Q): -2.288 -0.091 ----- -0.311 0.357 -0.630 RESID 49 (K): 0.848 -0.055 ----- -0.814 -0.404 -0.448 RESID 50 (L): -3.752 0.062 ----- -0.389 -0.973 -0.347 RESID 51 (P): ----- -0.107 ----- 0.131 -1.171 ----- RESID 52 (E): 4.291 -0.048 ----- 0.934 0.870 0.226 RESID 53 (G): 0.858 ----- ----- -0.570 ----- 0.420 RESID 54 (T): 0.999 0.225 ----- -1.804 -0.281 -0.178 RESID 55 (K): 11.873 0.286 ----- -1.425 0.488 0.371 RESID 56 (M): 2.769 0.459 ----- -0.598 -1.360 0.091 RESID 57 (T): 6.498 -0.173 ----- 1.165 -0.178 -0.027 RESID 58 (K): 3.709 0.085 ----- -2.118 0.827 0.233 RESID 59 (Y): 3.657 0.684 ----- -3.558 -1.289 0.033 RESID 60 (H): 7.177 -1.136 ----- 2.251 -1.337 1.234 RESID 61 (V): -3.377 -0.032 ----- -1.971 -1.530 -1.949 RESID 62 (E): ----- -0.781 ----- 0.145 0.641 ----- RESID 63 (F): -8.496 -0.081 ----- -0.470 -3.728 -1.781 RESID 64 (L): -1.920 0.322 ----- -0.702 0.447 -1.492 RESID 65 (G): -0.796 ----- ----- -0.151 ----- 0.181 RESID 66 (P): ----- 0.252 ----- 0.213 -0.224 ----- RESID 67 (L): -4.133 1.133 ----- -1.432 -1.026 -0.455 RESID 68 (G): 1.356 ----- ----- 2.652 ----- -0.096 RESID 69 (K): 3.734 -0.143 ----- 3.087 -0.759 1.393 RESID 70 (D): 1.617 0.209 ----- 0.596 1.138 0.697 RESID 71 (L): 0.756 0.509 ----- -0.423 2.032 1.764 RESID 72 (T): 5.911 0.584 ----- 0.991 0.123 -0.098 RESID 73 (Q): 5.191 -0.235 ----- 0.786 -2.618 0.075 RESID 74 (A): 0.057 -0.006 ----- -0.319 1.058 0.560 RESID 75 (W): 0.570 0.450 ----- -1.305 -0.338 0.226 RESID 76 (A): -1.085 -0.005 ----- -0.380 1.947 -0.741 RESID 77 (V): 0.192 -0.392 ----- 0.558 -0.742 0.429 RESID 78 (A): -0.599 -0.241 ----- -0.380 -0.785 0.896 RESID 79 (I): -0.030 -0.192 ----- -0.684 0.547 0.004 RESID 80 (A): 2.919 -0.124 ----- 0.155 -0.757 0.917 RESID 81 (L): -1.115 0.011 ----- 0.006 0.628 1.009 RESID 82 (G): 4.789 ----- ----- 1.398 ----- 0.237 RESID 83 (V): -1.462 0.440 ----- -1.439 -1.479 0.610 RESID 84 (E): 4.054 -0.101 ----- 0.791 0.414 2.223 RESID 85 (D): 1.348 0.117 ----- 0.063 -0.380 0.154 RESID 86 (K): 2.716 0.043 ----- 0.053 -0.526 -0.063 RESID 87 (I): -5.556 -0.052 ----- -2.507 1.820 -0.246 RESID 88 (T): 1.463 0.101 ----- 2.367 -0.118 -0.272 RESID 89 (A): -0.302 0.028 ----- 1.228 -1.642 0.550 RESID 90 (P): ----- 0.042 ----- 0.450 0.047 ----- RESID 91 (M): 0.105 0.263 ----- -1.641 -1.988 0.743 RESID 92 (F): 2.329 0.198 ----- 2.363 0.706 0.514 RESID 93 (E): -2.527 -0.013 ----- -0.774 -0.063 0.153 RESID 94 (A): 3.596 -0.020 ----- -0.347 -0.110 1.082 RESID 95 (V): 0.481 -0.213 ----- 1.519 -0.618 0.796 RESID 96 (Q): -4.226 0.113 ----- 1.067 0.096 -0.148 RESID 97 (K): -1.390 0.463 ----- -1.551 -0.648 0.386 RESID 98 (T): 2.986 -0.128 ----- 0.643 -2.694 0.512 RESID 99 (Q): -1.184 0.063 ----- -0.191 -0.935 -0.995 RESID 100 (T): -4.310 0.198 ----- -3.174 -1.066 0.706 RESID 101 (V): -1.448 0.521 ----- -2.577 0.349 -0.412 RESID 102 (Q): 2.154 -0.029 ----- -0.481 -1.725 1.055 RESID 103 (S): 2.656 0.111 ----- -0.836 0.795 0.115 RESID 104 (V): -3.115 0.020 ----- 0.133 -0.526 0.249 RESID 105 (A): 5.395 -0.038 ----- 0.390 0.374 -0.166 RESID 106 (D): 0.668 -0.240 ----- 0.273 0.700 -0.436 RESID 107 (I): 0.475 -0.616 ----- 1.412 0.091 0.018 RESID 108 (R): -0.768 -0.538 ----- -0.676 0.870 -1.528 RESID 109 (K): -2.691 -0.197 ----- 0.892 0.695 -0.396 RESID 110 (V): -0.989 0.037 ----- -0.664 -0.225 -0.173 RESID 111 (F): 0.173 -0.185 ----- -1.556 -0.142 -0.267 RESID 112 (V): 2.173 0.669 ----- -0.888 -0.196 0.865 RESID 113 (D): 3.806 0.054 ----- -0.727 -1.885 0.710 RESID 114 (A): 1.005 0.357 ----- -2.066 -1.032 -0.423 RESID 115 (G): 2.312 ----- ----- 0.383 ----- 0.206 RESID 116 (V): 2.637 0.006 ----- -1.344 -0.800 0.195 RESID 117 (K): 0.320 0.008 ----- -0.272 -1.348 0.350 RESID 118 (G): 1.819 ----- ----- 0.526 ----- 0.251 RESID 119 (E): -0.404 0.116 ----- 0.968 -0.368 0.777 RESID 120 (D): 1.044 -0.001 ----- 0.682 -1.917 -0.529 RESID 121 (Y): 1.660 -0.307 ----- 0.396 -0.477 0.002 RESID 122 (D): 1.372 -0.300 ----- 1.304 -1.184 0.573 RESID 123 (A): -0.084 -0.097 ----- 0.125 -1.039 0.433 RESID 124 (A): -2.155 0.033 ----- -0.521 0.376 -0.230 RESID 125 (W): -0.706 -0.916 ----- 1.323 -0.848 0.419 RESID 126 (N): -1.819 0.150 ----- -0.825 1.581 -0.878 RESID 127 (S): 1.277 -0.040 ----- 1.138 0.906 0.120 RESID 128 (F): ----- -0.057 ----- 0.396 -0.866 ----- RESID 129 (V): 1.267 0.029 ----- -1.091 0.815 0.575 RESID 130 (V): 3.501 -0.072 ----- 0.161 -0.020 -0.404 RESID 131 (K): 2.302 0.026 ----- 0.431 0.261 0.353 RESID 132 (S): 1.368 0.123 ----- -0.146 -0.427 0.317 RESID 133 (L): 2.306 0.246 ----- -0.513 2.139 0.346 RESID 134 (V): 3.994 -0.474 ----- 2.318 -0.268 0.238 RESID 135 (A): 1.998 0.180 ----- -0.258 -0.646 -0.308 RESID 136 (Q): 1.197 0.114 ----- 0.369 0.829 0.541 RESID 137 (Q): 0.935 -0.428 ----- 1.226 2.765 0.480 RESID 138 (E): 1.080 -0.074 ----- -0.882 -0.253 -0.357 RESID 139 (K): 2.517 0.070 ----- -0.266 0.131 0.721 RESID 140 (A): -1.454 0.229 ----- 0.043 -0.130 0.456 RESID 141 (A): -4.262 -0.375 ----- -0.078 -0.854 -1.474 RESID 142 (A): 2.354 -0.006 ----- 0.923 -0.211 0.008 RESID 143 (D): 3.078 -0.190 ----- 1.619 -1.472 1.528 RESID 144 (L): ----- 0.162 ----- -1.776 1.838 ----- RESID 145 (Q): -0.727 -0.293 ----- -1.246 -2.549 -0.568 RESID 146 (L): 1.034 -0.740 ----- 0.961 -0.150 -0.053 RESID 147 (Q): -0.388 -0.219 ----- -0.407 0.700 0.417 RESID 148 (G): -2.001 ----- ----- -0.070 ----- -0.672 RESID 149 (V): -9.970 0.031 ----- -1.083 2.131 0.426 RESID 150 (P): ----- 0.237 ----- -0.562 3.117 ----- RESID 151 (A): -2.994 0.280 ----- 0.280 2.548 -0.235 RESID 152 (M): -1.754 0.898 ----- 0.492 2.143 0.104 RESID 153 (Y): 1.796 0.996 ----- -2.452 2.499 1.578 RESID 154 (V): 4.783 ----- ----- ----- 0.533 1.049 RESID 155 (N): ----- -0.122 ----- 1.176 -4.093 ----- RESID 156 (G): -2.420 ----- ----- -0.272 ----- 0.489 RESID 157 (K): -2.010 0.145 ----- 1.335 3.182 -0.114 RESID 158 (Y): -0.237 0.259 ----- -1.440 1.633 0.205 RESID 159 (Q): 4.489 -0.298 ----- -0.227 -1.579 0.555 RESID 160 (L): 9.405 -0.256 ----- -0.786 -2.169 0.533 RESID 161 (N): -1.403 0.295 ----- -0.552 -0.505 -0.009 RESID 162 (P): ----- 0.186 ----- -0.464 -0.238 ----- RESID 163 (Q): -1.119 -0.237 ----- 1.154 0.505 -0.518 RESID 164 (G): 0.645 ----- ----- -0.414 ----- -0.262 RESID 165 (M): 0.314 0.059 ----- -0.452 -0.349 -0.151 RESID 166 (D): 1.121 0.093 ----- -0.767 -0.021 0.125 RESID 167 (T): -4.035 -0.405 ----- -0.593 0.323 -0.394 RESID 168 (S): 0.261 -0.208 ----- -0.145 -0.426 0.033 RESID 169 (N): 1.816 -0.125 ----- -1.056 0.645 -0.927 RESID 170 (M): 9.456 0.612 ----- -0.429 3.131 0.573 RESID 171 (D): 0.106 0.041 ----- -0.240 -1.719 0.096 RESID 172 (V): 2.775 -0.041 ----- 0.227 0.735 -0.146 RESID 173 (F): 0.714 0.111 ----- -0.330 0.418 0.215 RESID 174 (V): -1.396 -0.622 ----- 0.759 0.495 0.354 RESID 175 (A): -0.226 0.058 ----- 0.022 -0.498 -0.384 RESID 176 (Q): 3.727 -0.140 ----- 1.110 -1.514 1.178 RESID 177 (Y): 4.622 -0.446 ----- -0.184 -0.408 0.579 RESID 178 (A): 0.392 0.092 ----- 0.012 -0.134 0.198 RESID 179 (D): 0.359 0.035 ----- 0.061 0.951 0.553 RESID 180 (T): 2.138 0.185 ----- 1.603 -0.712 0.475 RESID 181 (V): -0.310 -0.374 ----- 0.759 -0.134 -0.424 RESID 182 (K): -0.543 -0.361 ----- 1.265 0.199 0.242 RESID 183 (Q): -2.098 0.042 ----- 0.576 0.729 0.070 RESID 184 (L): 1.851 -0.222 ----- 0.837 0.256 0.631 RESID 185 (V): 4.659 -0.336 ----- 0.941 -0.439 0.757 RESID 186 (E): 0.337 -0.272 ----- 0.596 -0.688 -0.028 RESID 187 (K): 0.951 -0.283 ----- 2.359 0.850 -0.108 DATA CS_STAT_INFO N RMS: 3.410 ppm Count: 168 Average Difference: -0.983 +/- 3.275 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 195 Average Difference: -0.007 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 184 Average Difference: 0.034 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.996 ppm Count: 174 Average Difference: -0.035 +/- 2.002 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 168 Average Difference: -0.147 +/- 0.641 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.817 -0.046 RESID 0 (N): CA 53.288 53.288 53.557 -0.269 RESID 0 (N): CB 38.921 38.921 37.613 1.308 RESID 1 (A): N 125.275 125.275 123.965 1.310 RESID 1 (A): HA 4.319 4.319 4.485 -0.166 RESID 1 (A): CA 52.033 52.033 52.482 -0.449 RESID 1 (A): CB 19.124 19.124 19.988 -0.864 RESID 1 (A): H 8.441 8.441 8.388 0.053 RESID 2 (Q): N 121.120 121.120 118.320 2.800 RESID 2 (Q): HA 4.479 4.479 4.630 -0.151 RESID 2 (Q): CA 55.413 55.413 55.540 -0.127 RESID 2 (Q): CB 29.494 29.494 32.102 -2.608 RESID 2 (Q): H 8.334 8.334 7.831 0.503 RESID 3 (I): N 120.380 120.380 120.203 0.177 RESID 3 (I): HA 4.411 4.411 4.807 -0.396 RESID 3 (I): CA 60.793 60.793 59.364 1.429 RESID 3 (I): CB 39.691 39.691 40.701 -1.010 RESID 3 (I): H 8.197 8.197 8.285 -0.088 RESID 4 (T): N 120.223 120.223 118.994 1.229 RESID 4 (T): HA 4.566 4.566 4.692 -0.126 RESID 4 (T): CA 61.500 61.500 61.368 0.132 RESID 4 (T): CB 71.727 71.727 71.341 0.386 RESID 4 (T): H 9.119 9.119 8.467 0.652 RESID 5 (D): N 128.193 128.193 123.730 4.463 RESID 5 (D): HA 3.146 3.146 3.250 -0.104 RESID 5 (D): CA 55.349 55.349 54.489 0.861 RESID 5 (D): CB 41.001 41.001 40.630 0.371 RESID 5 (D): H 8.510 8.510 8.498 0.012 RESID 6 (G): N 117.400 117.400 111.473 5.927 RESID 6 (G): CA 44.982 44.982 46.232 -1.250 RESID 6 (G): H 8.608 8.608 8.556 0.052 RESID 7 (K): N 122.122 122.122 121.706 0.416 RESID 7 (K): HA 4.602 4.602 4.206 0.396 RESID 7 (K): CA 56.664 56.664 58.192 -1.528 RESID 7 (K): CB 31.763 31.763 33.254 -1.491 RESID 7 (K): H 8.131 8.131 7.314 0.817 RESID 8 (Q): N 115.920 115.920 112.702 3.218 RESID 8 (Q): HA 4.129 4.129 4.937 -0.808 RESID 8 (Q): CA 59.067 59.067 55.277 3.790 RESID 8 (Q): CB 27.086 27.086 31.646 -4.560 RESID 8 (Q): H 8.548 8.548 7.734 0.814 RESID 9 (Y): N 112.118 112.118 116.848 -4.730 RESID 9 (Y): HA 5.118 5.118 5.495 -0.377 RESID 9 (Y): CA 54.738 54.738 56.090 -1.352 RESID 9 (Y): CB 41.177 41.177 41.434 -0.257 RESID 9 (Y): H 7.572 7.572 7.576 -0.004 RESID 10 (I): N 119.488 119.488 118.356 1.132 RESID 10 (I): HA 4.581 4.581 4.480 0.101 RESID 10 (I): CA 58.998 58.998 58.576 0.422 RESID 10 (I): CB 42.003 42.003 41.531 0.472 RESID 10 (I): H 9.365 9.365 9.187 0.178 RESID 11 (T): N 126.054 126.054 117.429 8.625 RESID 11 (T): HA 4.837 4.837 5.201 -0.364 RESID 11 (T): CA 63.376 63.376 61.463 1.913 RESID 11 (T): CB 68.487 68.487 70.071 -1.584 RESID 11 (T): H 9.153 9.153 8.206 0.947 RESID 12 (L): N 129.370 129.370 121.878 7.492 RESID 12 (L): HA 4.249 4.249 4.619 -0.369 RESID 12 (L): CA 55.286 55.286 54.172 1.115 RESID 12 (L): CB 41.506 41.506 44.289 -2.783 RESID 12 (L): H 8.636 8.636 8.427 0.209 RESID 13 (D): N 122.179 122.179 124.293 -2.114 RESID 13 (D): HA 4.438 4.438 4.414 0.024 RESID 13 (D): CA 55.724 55.724 56.164 -0.440 RESID 13 (D): CB 40.885 40.885 41.216 -0.331 RESID 13 (D): H 8.494 8.494 8.621 -0.127 RESID 14 (K): N 119.361 119.361 119.404 -0.043 RESID 14 (K): HA 4.762 4.762 4.589 0.173 RESID 14 (K): CA 52.487 52.487 53.194 -0.707 RESID 14 (K): CB 32.903 32.903 32.032 0.871 RESID 14 (K): H 7.714 7.714 7.947 -0.233 RESID 15 (P): HA 4.603 4.603 4.430 0.173 RESID 15 (P): CA 62.261 62.261 63.211 -0.950 RESID 15 (P): CB 32.697 32.697 32.316 0.381 RESID 16 (I): HA 4.362 4.362 4.175 0.187 RESID 16 (I): CA 58.576 58.576 60.095 -1.519 RESID 16 (I): CB 38.242 38.242 38.602 -0.360 RESID 17 (A): N 130.287 130.287 130.585 -0.298 RESID 17 (A): HA 4.348 4.348 4.617 -0.269 RESID 17 (A): CA 52.651 52.651 53.045 -0.394 RESID 17 (A): CB 19.344 19.344 20.124 -0.780 RESID 17 (A): H 8.396 8.396 8.449 -0.053 RESID 18 (G): CA 45.218 45.218 45.432 -0.214 RESID 20 (P): HA 4.401 4.401 4.336 0.065 RESID 20 (P): CA 63.392 63.392 62.716 0.676 RESID 20 (P): CB 31.678 31.678 32.717 -1.039 RESID 23 (L): HA 5.038 5.038 4.735 0.303 RESID 23 (L): CA 52.966 52.966 54.792 -1.826 RESID 23 (L): CB 46.113 46.113 45.675 0.438 RESID 24 (E): N 127.720 127.720 118.149 9.571 RESID 24 (E): HA 5.605 5.605 5.036 0.569 RESID 24 (E): CA 53.438 53.438 54.575 -1.137 RESID 24 (E): CB 33.704 33.704 33.164 0.540 RESID 24 (E): H 8.973 8.973 8.551 0.422 RESID 25 (F): N 121.108 121.108 119.174 1.934 RESID 25 (F): HA 6.066 6.066 5.801 0.265 RESID 25 (F): CA 55.945 55.945 56.725 -0.780 RESID 25 (F): CB 44.006 44.006 43.321 0.685 RESID 25 (F): H 9.266 9.266 8.838 0.428 RESID 26 (F): N 120.125 120.125 118.813 1.312 RESID 26 (F): HA 4.781 4.781 4.995 -0.214 RESID 26 (F): CA 54.838 54.838 56.491 -1.653 RESID 26 (F): CB 43.604 43.604 41.275 2.329 RESID 26 (F): H 8.957 8.957 8.790 0.167 RESID 27 (S): N 109.643 109.643 113.712 -4.069 RESID 27 (S): HA 3.584 3.584 3.947 -0.363 RESID 27 (S): CA 54.556 54.556 55.192 -0.636 RESID 27 (S): CB 64.711 64.711 65.346 -0.635 RESID 27 (S): H 6.543 6.543 7.979 -1.436 RESID 28 (F): N 132.096 132.096 117.930 14.166 RESID 28 (F): HA 4.367 4.367 3.818 0.549 RESID 28 (F): CA 62.530 62.530 58.932 3.598 RESID 28 (F): CB 38.643 38.643 38.926 -0.283 RESID 28 (F): H 11.199 11.199 8.293 2.906 RESID 29 (Y): N 115.582 115.582 115.770 -0.188 RESID 29 (Y): HA 4.369 4.369 4.453 -0.084 RESID 29 (Y): CA 59.845 59.845 58.324 1.521 RESID 29 (Y): CB 39.781 39.781 38.751 1.030 RESID 29 (Y): H 8.619 8.619 7.584 1.035 RESID 30 (C): N 121.025 121.025 117.827 3.198 RESID 30 (C): HA 5.006 5.006 4.742 0.264 RESID 30 (C): CA 52.459 52.459 55.435 -2.976 RESID 30 (C): CB 46.378 46.378 27.657 18.721 RESID 30 (C): H 7.284 7.284 7.552 -0.268 RESID 31 (P): HA 5.077 5.077 4.448 0.629 RESID 31 (P): CA 65.973 65.973 64.965 1.008 RESID 31 (P): CB 32.208 32.208 32.205 0.003 RESID 32 (H): HA 4.604 4.604 4.283 0.321 RESID 32 (H): CA 58.447 58.447 60.263 -1.815 RESID 32 (H): CB 30.054 30.054 28.735 1.319 RESID 33 (C): N 117.365 117.365 117.310 0.055 RESID 33 (C): HA 4.539 4.539 4.215 0.324 RESID 33 (C): CA 63.192 63.192 62.864 0.328 RESID 33 (C): CB 33.843 33.843 26.025 7.818 RESID 33 (C): H 8.921 8.921 8.755 0.166 RESID 34 (Y): N 123.491 123.491 121.344 2.147 RESID 34 (Y): HA 2.762 2.762 4.252 -1.490 RESID 34 (Y): CA 60.433 60.433 62.334 -1.901 RESID 34 (Y): CB 37.485 37.485 38.520 -1.034 RESID 34 (Y): H 7.650 7.650 7.773 -0.123 RESID 35 (Q): N 118.639 118.639 117.384 1.255 RESID 35 (Q): HA 3.712 3.712 3.893 -0.181 RESID 35 (Q): CA 58.410 58.410 58.800 -0.390 RESID 35 (Q): CB 27.933 27.933 28.459 -0.525 RESID 35 (Q): H 7.641 7.641 7.967 -0.326 RESID 36 (F): N 121.254 121.254 116.520 4.734 RESID 36 (F): HA 4.030 4.030 4.269 -0.239 RESID 36 (F): CA 60.801 60.801 59.407 1.393 RESID 36 (F): CB 38.919 38.919 38.351 0.568 RESID 36 (F): H 8.721 8.721 8.981 -0.260 RESID 37 (E): N 116.279 116.279 115.507 0.772 RESID 37 (E): HA 4.327 4.327 4.354 -0.027 RESID 37 (E): CA 57.784 57.784 56.296 1.488 RESID 37 (E): CB 30.856 30.856 31.457 -0.601 RESID 37 (E): H 7.705 7.705 7.585 0.120 RESID 38 (E): N 112.285 112.285 116.471 -4.186 RESID 38 (E): HA 4.006 4.006 4.038 -0.032 RESID 38 (E): CA 55.578 55.578 56.491 -0.913 RESID 38 (E): CB 29.783 29.783 32.088 -2.305 RESID 38 (E): H 7.870 7.870 8.063 -0.193 RESID 39 (V): N 117.365 117.365 117.715 -0.350 RESID 39 (V): HA 4.008 4.008 4.072 -0.064 RESID 39 (V): CA 63.965 63.965 62.505 1.460 RESID 39 (V): CB 32.360 32.360 32.854 -0.494 RESID 39 (V): H 6.850 6.850 7.653 -0.803 RESID 40 (L): N 116.098 116.098 117.434 -1.336 RESID 40 (L): HA 4.093 4.093 4.019 0.074 RESID 40 (L): CA 55.099 55.099 55.983 -0.884 RESID 40 (L): CB 43.113 43.113 41.862 1.251 RESID 40 (L): H 8.171 8.171 7.847 0.324 RESID 41 (H): N 111.930 111.930 114.191 -2.261 RESID 41 (H): HA 4.506 4.506 4.261 0.245 RESID 41 (H): CA 55.467 55.467 56.943 -1.476 RESID 41 (H): CB 25.603 25.603 26.889 -1.286 RESID 41 (H): H 6.459 6.459 7.408 -0.949 RESID 42 (V): N 120.465 120.465 120.481 -0.016 RESID 42 (V): HA 3.028 3.028 3.468 -0.440 RESID 42 (V): CA 67.972 67.972 66.489 1.483 RESID 42 (V): CB 30.886 30.886 30.642 0.244 RESID 42 (V): H 8.621 8.621 8.015 0.606 RESID 43 (S): N 113.968 113.968 115.240 -1.272 RESID 43 (S): HA 4.002 4.002 3.971 0.031 RESID 43 (S): CA 61.242 61.242 62.147 -0.905 RESID 43 (S): CB 62.565 62.565 62.814 -0.249 RESID 43 (S): H 8.040 8.040 7.892 0.148 RESID 44 (D): N 121.731 121.731 121.732 -0.001 RESID 44 (D): HA 4.414 4.414 4.422 -0.008 RESID 44 (D): CA 57.232 57.232 56.567 0.665 RESID 44 (D): CB 41.032 41.032 40.879 0.153 RESID 44 (D): H 8.215 8.215 7.731 0.484 RESID 45 (N): N 118.906 118.906 118.268 0.638 RESID 45 (N): HA 4.272 4.272 4.388 -0.116 RESID 45 (N): CA 57.322 57.322 56.173 1.149 RESID 45 (N): CB 39.627 39.627 38.845 0.782 RESID 45 (N): H 7.860 7.860 8.105 -0.245 RESID 46 (V): N 119.934 119.934 119.006 0.928 RESID 46 (V): HA 3.465 3.465 3.699 -0.234 RESID 46 (V): CA 66.801 66.801 65.791 1.010 RESID 46 (V): CB 31.349 31.349 30.846 0.503 RESID 46 (V): H 8.583 8.583 8.524 0.059 RESID 47 (R): N 119.655 119.655 119.650 0.005 RESID 47 (R): HA 3.821 3.821 4.028 -0.207 RESID 47 (R): CA 59.802 59.802 59.083 0.719 RESID 47 (R): CB 30.338 30.338 29.330 1.008 RESID 47 (R): H 8.522 8.522 7.939 0.583 RESID 48 (Q): N 115.072 115.072 117.837 -2.765 RESID 48 (Q): HA 4.118 4.118 4.207 -0.089 RESID 48 (Q): CA 57.729 57.729 58.071 -0.342 RESID 48 (Q): CB 29.010 29.010 28.919 0.091 RESID 48 (Q): H 7.605 7.605 7.713 -0.108 RESID 49 (K): N 116.858 116.858 116.028 0.830 RESID 49 (K): HA 4.422 4.422 4.468 -0.046 RESID 49 (K): CA 54.805 54.805 55.453 -0.647 RESID 49 (K): CB 33.648 33.648 34.005 -0.357 RESID 49 (K): H 7.460 7.460 7.979 -0.519 RESID 50 (L): N 119.786 119.786 123.658 -3.872 RESID 50 (L): HA 4.399 4.399 4.345 0.054 RESID 50 (L): CA 52.928 52.928 53.502 -0.574 RESID 50 (L): CB 40.954 40.954 41.806 -0.852 RESID 50 (L): H 7.215 7.215 7.368 -0.153 RESID 51 (P): HA 4.476 4.476 4.571 -0.095 RESID 51 (P): CA 62.272 62.272 62.094 0.178 RESID 51 (P): CB 31.454 31.454 32.644 -1.190 RESID 52 (E): N 126.400 126.400 120.683 5.717 RESID 52 (E): HA 4.100 4.100 4.118 -0.018 RESID 52 (E): CA 58.115 58.115 57.142 0.973 RESID 52 (E): CB 29.336 29.336 28.667 0.669 RESID 52 (E): H 8.935 8.935 8.661 0.274 RESID 53 (G): N 113.671 113.671 113.689 -0.018 RESID 53 (G): CA 44.846 44.846 45.535 -0.689 RESID 53 (G): H 8.948 8.948 8.539 0.409 RESID 54 (T): N 118.129 118.129 117.036 1.093 RESID 54 (T): HA 4.161 4.161 3.987 0.174 RESID 54 (T): CA 63.707 63.707 64.749 -1.042 RESID 54 (T): CB 68.784 68.784 68.966 -0.182 RESID 54 (T): H 7.696 7.696 7.681 0.015 RESID 55 (K): N 129.892 129.892 119.922 9.970 RESID 55 (K): HA 4.375 4.375 4.028 0.347 RESID 55 (K): CA 55.835 55.835 57.105 -1.270 RESID 55 (K): CB 33.448 33.448 32.928 0.520 RESID 55 (K): H 8.757 8.757 8.288 0.469 RESID 56 (M): N 125.391 125.391 126.619 -1.228 RESID 56 (M): HA 5.258 5.258 4.493 0.765 RESID 56 (M): CA 54.436 54.436 56.280 -1.844 RESID 56 (M): CB 34.394 34.394 32.697 1.696 RESID 56 (M): H 8.512 8.512 8.733 -0.221 RESID 57 (T): N 124.711 124.711 123.295 1.416 RESID 57 (T): HA 4.390 4.390 4.597 -0.207 RESID 57 (T): CA 61.942 61.942 61.804 0.138 RESID 57 (T): CB 70.952 70.952 70.002 0.950 RESID 57 (T): H 8.830 8.830 8.530 0.300 RESID 58 (K): N 126.113 126.113 128.057 -1.944 RESID 58 (K): HA 5.282 5.282 5.240 0.042 RESID 58 (K): CA 54.501 54.501 55.506 -1.005 RESID 58 (K): CB 35.417 35.417 35.074 0.343 RESID 58 (K): H 8.739 8.739 8.856 -0.117 RESID 59 (Y): N 127.472 127.472 125.140 2.332 RESID 59 (Y): HA 5.626 5.626 4.809 0.817 RESID 59 (Y): CA 51.825 51.825 55.364 -3.539 RESID 59 (Y): CB 40.685 40.685 40.163 0.522 RESID 59 (Y): H 9.524 9.524 8.808 0.716 RESID 60 (H): N 123.656 123.656 117.348 6.308 RESID 60 (H): HA 4.384 4.384 4.426 -0.042 RESID 60 (H): CA 55.467 55.467 54.832 0.635 RESID 60 (H): CB 30.819 30.819 31.078 -0.259 RESID 60 (H): H 9.284 9.284 7.969 1.315 RESID 61 (V): N 112.397 112.397 113.692 -1.295 RESID 61 (V): HA 4.737 4.737 4.610 0.127 RESID 61 (V): CA 58.079 58.079 59.389 -1.310 RESID 61 (V): CB 33.885 33.885 35.125 -1.240 RESID 61 (V): H 6.262 6.262 8.098 -1.836 RESID 62 (E): HA 4.041 4.041 4.453 -0.412 RESID 62 (E): CA 56.328 56.328 57.811 -1.483 RESID 62 (E): CB 29.752 29.752 29.727 0.026 RESID 63 (F): N 111.215 111.215 119.292 -8.077 RESID 63 (F): HA 4.571 4.571 4.343 0.228 RESID 63 (F): CA 57.709 57.709 58.784 -1.075 RESID 63 (F): CB 37.605 37.605 38.777 -1.172 RESID 63 (F): H 6.419 6.419 8.343 -1.924 RESID 64 (L): N 119.701 119.701 120.422 -0.721 RESID 64 (L): HA 4.695 4.695 4.392 0.303 RESID 64 (L): CA 53.812 53.812 54.239 -0.427 RESID 64 (L): CB 44.338 44.338 44.210 0.128 RESID 64 (L): H 6.396 6.396 7.528 -1.132 RESID 65 (G): N 108.957 108.957 109.836 -0.879 RESID 65 (G): CA 43.178 43.178 43.708 -0.530 RESID 65 (G): H 8.084 8.084 7.922 0.162 RESID 66 (P): HA 4.411 4.411 4.269 0.142 RESID 66 (P): CA 64.995 64.995 64.330 0.665 RESID 66 (P): CB 31.791 31.791 32.113 -0.322 RESID 67 (L): N 114.479 114.479 118.427 -3.948 RESID 67 (L): HA 5.467 5.467 4.845 0.622 RESID 67 (L): CA 52.893 52.893 54.135 -1.242 RESID 67 (L): CB 40.438 40.438 40.755 -0.317 RESID 67 (L): H 7.484 7.484 8.042 -0.558 RESID 68 (G): N 108.957 108.957 109.650 -0.693 RESID 68 (G): CA 49.507 49.507 47.395 2.112 RESID 68 (G): H 7.659 7.659 7.814 -0.155 RESID 69 (K): N 124.459 124.459 121.651 2.808 RESID 69 (K): HA 4.046 4.046 3.981 0.065 RESID 69 (K): CA 61.036 61.036 59.193 1.843 RESID 69 (K): CB 31.592 31.592 31.977 -0.385 RESID 69 (K): H 9.149 9.149 8.191 0.958 RESID 70 (D): N 122.631 122.631 119.413 3.218 RESID 70 (D): HA 4.715 4.715 4.519 0.196 RESID 70 (D): CA 57.895 57.895 58.283 -0.388 RESID 70 (D): CB 42.157 42.157 40.377 1.780 RESID 70 (D): H 8.519 8.519 8.354 0.165 RESID 71 (L): N 119.276 119.276 120.456 -1.180 RESID 71 (L): HA 4.237 4.237 3.909 0.328 RESID 71 (L): CA 57.277 57.277 58.374 -1.097 RESID 71 (L): CB 43.077 43.077 41.620 1.458 RESID 71 (L): H 9.421 9.421 8.418 1.003 RESID 72 (T): N 119.204 119.204 115.147 4.057 RESID 72 (T): HA 4.033 4.033 3.631 0.402 RESID 72 (T): CA 67.403 67.403 67.100 0.303 RESID 72 (T): CB 68.170 68.170 68.362 -0.192 RESID 72 (T): H 7.762 7.762 8.090 -0.328 RESID 73 (Q): N 125.845 125.845 120.962 4.883 RESID 73 (Q): HA 3.663 3.663 3.759 -0.096 RESID 73 (Q): CA 59.403 59.403 58.580 0.823 RESID 73 (Q): CB 25.559 25.559 28.279 -2.720 RESID 73 (Q): H 7.822 7.822 8.073 -0.251 RESID 74 (A): N 123.013 123.013 123.127 -0.114 RESID 74 (A): HA 4.133 4.133 3.998 0.135 RESID 74 (A): CA 54.904 54.904 55.113 -0.209 RESID 74 (A): CB 19.150 19.150 18.203 0.947 RESID 74 (A): H 8.966 8.966 7.959 1.007 RESID 75 (W): N 120.717 120.717 119.838 0.879 RESID 75 (W): HA 4.899 4.899 4.522 0.377 RESID 75 (W): CA 59.072 59.072 60.414 -1.342 RESID 75 (W): CB 29.591 29.591 30.093 -0.502 RESID 75 (W): H 8.932 8.932 8.644 0.288 RESID 76 (A): N 119.394 119.394 121.022 -1.628 RESID 76 (A): HA 3.975 3.975 3.998 -0.023 RESID 76 (A): CA 54.878 54.878 55.119 -0.241 RESID 76 (A): CB 20.165 20.165 18.178 1.987 RESID 76 (A): H 7.650 7.650 7.852 -0.202 RESID 77 (V): N 119.658 119.658 120.359 -0.701 RESID 77 (V): HA 3.224 3.224 3.626 -0.402 RESID 77 (V): CA 66.908 66.908 66.740 0.168 RESID 77 (V): CB 30.117 30.117 31.451 -1.334 RESID 77 (V): H 8.074 8.074 7.583 0.491 RESID 78 (A): N 121.951 121.951 121.892 0.059 RESID 78 (A): HA 4.024 4.024 4.202 -0.178 RESID 78 (A): CA 54.841 54.841 55.058 -0.217 RESID 78 (A): CB 17.499 17.499 18.098 -0.599 RESID 78 (A): H 8.421 8.421 7.623 0.798 RESID 79 (I): N 118.384 118.384 118.915 -0.531 RESID 79 (I): HA 3.616 3.616 3.546 0.070 RESID 79 (I): CA 63.984 63.984 64.744 -0.760 RESID 79 (I): CB 38.196 38.196 37.710 0.486 RESID 79 (I): H 8.122 8.122 8.094 0.028 RESID 80 (A): N 124.708 124.708 121.674 3.034 RESID 80 (A): HA 3.978 3.978 4.115 -0.137 RESID 80 (A): CA 54.915 54.915 54.737 0.178 RESID 80 (A): CB 18.105 18.105 18.956 -0.851 RESID 80 (A): H 8.694 8.694 7.869 0.825 RESID 81 (L): N 114.303 114.303 117.074 -2.771 RESID 81 (L): HA 4.380 4.380 4.361 0.019 RESID 81 (L): CA 54.582 54.582 54.725 -0.143 RESID 81 (L): CB 43.212 43.212 42.388 0.824 RESID 81 (L): H 8.469 8.469 8.111 0.358 RESID 82 (G): N 112.196 112.196 108.523 3.673 RESID 82 (G): CA 46.958 46.958 45.714 1.244 RESID 82 (G): H 7.955 7.955 7.380 0.575 RESID 83 (V): N 109.426 109.426 112.420 -2.994 RESID 83 (V): HA 4.921 4.921 4.511 0.410 RESID 83 (V): CA 59.182 59.182 60.921 -1.739 RESID 83 (V): CB 31.441 31.441 32.256 -0.815 RESID 83 (V): H 8.267 8.267 8.159 0.108 RESID 84 (E): N 127.081 127.081 124.521 2.560 RESID 84 (E): HA 3.584 3.584 3.867 -0.283 RESID 84 (E): CA 61.356 61.356 60.660 0.696 RESID 84 (E): CB 28.970 28.970 28.699 0.271 RESID 84 (E): H 10.566 10.566 8.331 2.235 RESID 85 (D): N 117.467 117.467 114.740 2.727 RESID 85 (D): HA 4.587 4.587 4.616 -0.029 RESID 85 (D): CA 56.279 56.279 55.287 0.992 RESID 85 (D): CB 39.732 39.732 39.634 0.098 RESID 85 (D): H 8.946 8.946 8.750 0.196 RESID 86 (K): N 119.121 119.121 116.719 2.402 RESID 86 (K): HA 4.419 4.419 4.391 0.028 RESID 86 (K): CA 57.179 57.179 56.622 0.557 RESID 86 (K): CB 33.426 33.426 33.840 -0.414 RESID 86 (K): H 7.745 7.745 8.026 -0.281 RESID 87 (I): N 108.193 108.193 112.262 -4.069 RESID 87 (I): HA 4.238 4.238 4.491 -0.253 RESID 87 (I): CA 59.320 59.320 60.618 -1.298 RESID 87 (I): CB 40.000 40.000 38.800 1.200 RESID 87 (I): H 7.343 7.343 7.500 -0.157 RESID 88 (T): N 119.455 119.455 117.497 1.958 RESID 88 (T): HA 4.053 4.053 4.532 -0.479 RESID 88 (T): CA 69.780 69.780 65.068 4.712 RESID 88 (T): CB 68.491 68.491 68.971 -0.480 RESID 88 (T): H 7.746 7.746 7.850 -0.104 RESID 89 (A): N 123.122 123.122 124.976 -1.854 RESID 89 (A): HA 4.600 4.600 4.293 0.307 RESID 89 (A): CA 57.291 57.291 56.634 0.657 RESID 89 (A): CB 15.197 15.197 16.782 -1.585 RESID 89 (A): H 9.125 9.125 8.691 0.434 RESID 90 (P): HA 4.416 4.416 4.406 0.010 RESID 90 (P): CA 65.221 65.221 65.285 -0.064 RESID 90 (P): CB 31.411 31.411 31.348 0.063 RESID 91 (M): N 119.468 119.468 119.450 0.018 RESID 91 (M): HA 4.370 4.370 4.256 0.114 RESID 91 (M): CA 56.901 56.901 58.488 -1.587 RESID 91 (M): CB 30.059 30.059 32.197 -2.138 RESID 91 (M): H 8.176 8.176 7.981 0.195 RESID 92 (F): N 120.720 120.720 118.036 2.684 RESID 92 (F): HA 4.518 4.518 4.400 0.118 RESID 92 (F): CA 63.883 63.883 60.536 3.347 RESID 92 (F): CB 39.324 39.324 38.466 0.858 RESID 92 (F): H 8.650 8.650 8.375 0.275 RESID 93 (E): N 117.705 117.705 121.033 -3.328 RESID 93 (E): HA 4.066 4.066 4.108 -0.042 RESID 93 (E): CA 59.403 59.403 59.928 -0.525 RESID 93 (E): CB 29.642 29.642 29.871 -0.229 RESID 93 (E): H 8.240 8.240 8.441 -0.201 RESID 94 (A): N 123.067 123.067 120.402 2.665 RESID 94 (A): HA 4.451 4.451 4.819 -0.368 RESID 94 (A): CA 53.995 53.995 53.697 0.298 RESID 94 (A): CB 19.003 19.003 19.704 -0.701 RESID 94 (A): H 8.431 8.431 8.144 0.287 RESID 95 (V): N 115.582 115.582 118.493 -2.911 RESID 95 (V): HA 3.722 3.722 3.807 -0.085 RESID 95 (V): CA 65.804 65.804 65.587 0.217 RESID 95 (V): CB 31.739 31.739 31.942 -0.203 RESID 95 (V): H 8.467 8.467 7.987 0.480 RESID 96 (Q): N 113.295 113.295 119.196 -5.901 RESID 96 (Q): HA 4.551 4.551 4.204 0.347 RESID 96 (Q): CA 58.226 58.226 58.036 0.190 RESID 96 (Q): CB 30.679 30.679 29.547 1.133 RESID 96 (Q): H 8.184 8.184 8.155 0.029 RESID 97 (K): N 118.621 118.621 119.857 -1.236 RESID 97 (K): HA 4.687 4.687 4.112 0.575 RESID 97 (K): CA 57.159 57.159 58.782 -1.623 RESID 97 (K): CB 32.542 32.542 32.946 -0.404 RESID 97 (K): H 8.231 8.231 7.943 0.288 RESID 98 (T): N 110.486 110.486 108.629 1.857 RESID 98 (T): HA 4.285 4.285 4.336 -0.051 RESID 98 (T): CA 62.420 62.420 62.117 0.303 RESID 98 (T): CB 68.343 68.343 70.201 -1.858 RESID 98 (T): H 8.612 8.612 8.072 0.540 RESID 99 (Q): N 115.751 115.751 115.706 0.045 RESID 99 (Q): HA 4.185 4.185 4.207 -0.022 RESID 99 (Q): CA 56.986 56.986 57.004 -0.018 RESID 99 (Q): CB 25.623 25.623 26.394 -0.771 RESID 99 (Q): H 6.979 6.979 8.339 -1.360 RESID 100 (T): N 108.660 108.660 112.067 -3.407 RESID 100 (T): HA 4.350 4.350 4.148 0.202 RESID 100 (T): CA 61.035 61.035 64.196 -3.161 RESID 100 (T): CB 68.306 68.306 69.180 -0.874 RESID 100 (T): H 8.362 8.362 7.618 0.744 RESID 101 (V): N 121.417 121.417 121.716 -0.299 RESID 101 (V): HA 4.193 4.193 3.860 0.333 RESID 101 (V): CA 61.967 61.967 64.309 -2.342 RESID 101 (V): CB 31.349 31.349 30.267 1.082 RESID 101 (V): H 7.376 7.376 7.878 -0.502 RESID 102 (Q): N 127.472 127.472 126.031 1.441 RESID 102 (Q): HA 4.564 4.564 4.598 -0.034 RESID 102 (Q): CA 55.116 55.116 55.952 -0.836 RESID 102 (Q): CB 30.768 30.768 31.878 -1.110 RESID 102 (Q): H 9.583 9.583 9.124 0.459 RESID 103 (S): N 116.698 116.698 113.320 3.378 RESID 103 (S): HA 4.883 4.883 4.621 0.262 RESID 103 (S): CA 56.423 56.423 56.133 0.290 RESID 103 (S): CB 66.834 66.834 64.949 1.885 RESID 103 (S): H 8.539 8.539 8.637 -0.098 RESID 104 (V): N 120.375 120.375 123.536 -3.161 RESID 104 (V): HA 3.740 3.740 3.675 0.065 RESID 104 (V): CA 65.756 65.756 66.126 -0.370 RESID 104 (V): CB 30.929 30.929 31.281 -0.352 RESID 104 (V): H 8.929 8.929 8.825 0.104 RESID 105 (A): N 125.255 125.255 120.706 4.549 RESID 105 (A): HA 4.000 4.000 4.011 -0.011 RESID 105 (A): CA 54.906 54.906 54.706 0.200 RESID 105 (A): CB 18.053 18.053 18.018 0.035 RESID 105 (A): H 8.099 8.099 8.365 -0.266 RESID 106 (D): N 118.317 118.317 117.612 0.705 RESID 106 (D): HA 4.375 4.375 4.621 -0.246 RESID 106 (D): CA 56.664 56.664 56.189 0.475 RESID 106 (D): CB 42.767 42.767 41.772 0.995 RESID 106 (D): H 7.603 7.603 7.908 -0.305 RESID 107 (I): N 120.210 120.210 120.651 -0.441 RESID 107 (I): HA 3.331 3.331 3.805 -0.474 RESID 107 (I): CA 65.609 65.609 65.088 0.521 RESID 107 (I): CB 37.890 37.890 37.845 0.045 RESID 107 (I): H 7.342 7.342 7.253 0.088 RESID 108 (R): N 119.234 119.234 118.654 0.580 RESID 108 (R): HA 2.797 2.797 3.274 -0.477 RESID 108 (R): CA 58.656 58.656 58.994 -0.338 RESID 108 (R): CB 29.842 29.842 29.217 0.625 RESID 108 (R): H 6.677 6.677 8.360 -1.683 RESID 109 (K): N 117.662 117.662 120.162 -2.500 RESID 109 (K): HA 3.846 3.846 4.049 -0.203 RESID 109 (K): CA 59.219 59.219 58.533 0.686 RESID 109 (K): CB 31.974 31.974 31.570 0.404 RESID 109 (K): H 7.164 7.164 7.213 -0.049 RESID 110 (V): N 118.257 118.257 119.462 -1.205 RESID 110 (V): HA 3.641 3.641 3.583 0.058 RESID 110 (V): CA 66.062 66.062 66.431 -0.369 RESID 110 (V): CB 31.224 31.224 31.593 -0.368 RESID 110 (V): H 7.269 7.269 7.397 -0.128 RESID 111 (F): N 118.699 118.699 118.378 0.321 RESID 111 (F): HA 3.910 3.910 4.142 -0.232 RESID 111 (F): CA 61.480 61.480 62.573 -1.093 RESID 111 (F): CB 38.423 38.423 37.764 0.659 RESID 111 (F): H 7.411 7.411 7.759 -0.348 RESID 112 (V): N 121.527 121.527 119.802 1.725 RESID 112 (V): HA 4.611 4.611 4.016 0.595 RESID 112 (V): CA 64.719 64.719 65.722 -1.003 RESID 112 (V): CB 31.371 31.371 31.424 -0.053 RESID 112 (V): H 8.424 8.424 7.420 1.004 RESID 113 (D): N 124.032 124.032 120.987 3.045 RESID 113 (D): HA 4.447 4.447 4.476 -0.029 RESID 113 (D): CA 56.678 56.678 56.806 -0.128 RESID 113 (D): CB 39.280 39.280 40.383 -1.103 RESID 113 (D): H 9.048 9.048 8.553 0.495 RESID 114 (A): N 121.399 121.399 119.543 1.856 RESID 114 (A): HA 4.467 4.467 4.245 0.222 RESID 114 (A): CA 51.878 51.878 52.885 -1.007 RESID 114 (A): CB 18.613 18.613 19.506 -0.892 RESID 114 (A): H 7.505 7.505 8.075 -0.570 RESID 115 (G): N 105.755 105.755 106.146 -0.391 RESID 115 (G): CA 45.103 45.103 44.588 0.515 RESID 115 (G): H 7.895 7.895 7.730 0.165 RESID 116 (V): N 124.542 124.542 121.229 3.313 RESID 116 (V): HA 4.020 4.020 4.348 -0.328 RESID 116 (V): CA 61.601 61.601 61.157 0.444 RESID 116 (V): CB 31.739 31.739 34.241 -2.502 RESID 116 (V): H 8.095 8.095 7.774 0.321 RESID 117 (K): N 128.363 128.363 125.295 3.068 RESID 117 (K): HA 4.183 4.183 4.361 -0.178 RESID 117 (K): CA 57.085 57.085 57.001 0.084 RESID 117 (K): CB 31.812 31.812 32.279 -0.467 RESID 117 (K): H 9.102 9.102 8.793 0.309 RESID 118 (G): N 116.049 116.049 112.996 3.053 RESID 118 (G): CA 47.668 47.668 46.944 0.724 RESID 118 (G): H 9.300 9.300 9.124 0.176 RESID 119 (E): N 118.512 118.512 119.882 -1.370 RESID 119 (E): HA 4.226 4.226 4.160 0.066 RESID 119 (E): CA 59.523 59.523 58.775 0.748 RESID 119 (E): CB 28.813 28.813 29.527 -0.714 RESID 119 (E): H 9.501 9.501 8.607 0.894 RESID 120 (D): N 121.262 121.262 119.476 1.786 RESID 120 (D): HA 4.579 4.579 4.467 0.112 RESID 120 (D): CA 56.559 56.559 56.698 -0.139 RESID 120 (D): CB 39.632 39.632 40.550 -0.918 RESID 120 (D): H 7.088 7.088 8.256 -1.168 RESID 121 (Y): N 123.619 123.619 119.838 3.781 RESID 121 (Y): HA 3.722 3.722 4.125 -0.403 RESID 121 (Y): CA 62.151 62.151 62.209 -0.058 RESID 121 (Y): CB 38.002 38.002 38.676 -0.674 RESID 121 (Y): H 7.986 7.986 8.367 -0.381 RESID 122 (D): N 119.702 119.702 118.209 1.493 RESID 122 (D): HA 4.254 4.254 4.520 -0.266 RESID 122 (D): CA 57.122 57.122 55.758 1.365 RESID 122 (D): CB 39.611 39.611 41.138 -1.527 RESID 122 (D): H 8.812 8.812 8.026 0.786 RESID 123 (A): N 121.138 121.138 120.938 0.200 RESID 123 (A): HA 4.226 4.226 4.490 -0.264 RESID 123 (A): CA 54.230 54.230 53.951 0.279 RESID 123 (A): CB 18.126 18.126 19.364 -1.238 RESID 123 (A): H 7.696 7.696 7.567 0.129 RESID 124 (A): N 120.299 120.299 122.235 -1.936 RESID 124 (A): HA 4.106 4.106 4.047 0.059 RESID 124 (A): CA 54.326 54.326 55.001 -0.675 RESID 124 (A): CB 18.565 18.565 18.197 0.368 RESID 124 (A): H 7.935 7.935 8.385 -0.450 RESID 125 (W): N 121.357 121.357 119.414 1.943 RESID 125 (W): HA 3.476 3.476 4.205 -0.729 RESID 125 (W): CA 61.463 61.463 60.385 1.078 RESID 125 (W): CB 28.377 28.377 29.273 -0.896 RESID 125 (W): H 8.948 8.948 7.736 1.212 RESID 126 (N): N 110.817 110.817 112.776 -1.959 RESID 126 (N): HA 4.843 4.843 4.706 0.137 RESID 126 (N): CA 52.522 52.522 52.699 -0.177 RESID 126 (N): CB 40.070 40.070 39.440 0.630 RESID 126 (N): H 7.024 7.024 7.871 -0.847 RESID 127 (S): N 116.650 116.650 115.361 1.289 RESID 127 (S): HA 4.472 4.472 4.490 -0.018 RESID 127 (S): CA 58.535 58.535 57.571 0.965 RESID 127 (S): CB 65.513 65.513 64.905 0.608 RESID 127 (S): H 7.831 7.831 7.802 0.029 RESID 128 (F): HA 4.278 4.278 4.295 -0.017 RESID 128 (F): CA 61.055 61.055 61.023 0.032 RESID 128 (F): CB 38.368 38.368 39.235 -0.867 RESID 129 (V): N 120.058 120.058 118.534 1.524 RESID 129 (V): HA 3.714 3.714 3.740 -0.026 RESID 129 (V): CA 65.672 65.672 66.703 -1.031 RESID 129 (V): CB 31.778 31.778 31.081 0.697 RESID 129 (V): H 8.340 8.340 7.690 0.650 RESID 130 (V): N 122.552 122.552 119.336 3.216 RESID 130 (V): HA 3.511 3.511 3.549 -0.038 RESID 130 (V): CA 66.834 66.834 66.361 0.473 RESID 130 (V): CB 31.224 31.224 30.834 0.390 RESID 130 (V): H 7.163 7.163 7.602 -0.439 RESID 131 (K): N 122.079 122.079 119.995 2.084 RESID 131 (K): HA 3.756 3.756 3.770 -0.014 RESID 131 (K): CA 59.734 59.734 59.145 0.589 RESID 131 (K): CB 31.518 31.518 31.151 0.367 RESID 131 (K): H 7.852 7.852 7.371 0.481 RESID 132 (S): N 115.836 115.836 114.688 1.148 RESID 132 (S): HA 4.155 4.155 4.226 -0.071 RESID 132 (S): CA 61.022 61.022 60.889 0.133 RESID 132 (S): CB 62.309 62.309 63.037 -0.728 RESID 132 (S): H 8.258 8.258 8.111 0.147 RESID 133 (L): N 124.754 124.754 122.558 2.196 RESID 133 (L): HA 4.197 4.197 3.871 0.326 RESID 133 (L): CA 57.564 57.564 58.310 -0.746 RESID 133 (L): CB 44.161 44.161 41.911 2.250 RESID 133 (L): H 8.140 8.140 8.071 0.069 RESID 134 (V): N 123.461 123.461 119.583 3.878 RESID 134 (V): HA 3.281 3.281 3.811 -0.530 RESID 134 (V): CA 68.857 68.857 66.637 2.220 RESID 134 (V): CB 30.856 30.856 31.144 -0.288 RESID 134 (V): H 8.718 8.718 8.559 0.159 RESID 135 (A): N 121.739 121.739 119.946 1.793 RESID 135 (A): HA 4.164 4.164 3.945 0.219 RESID 135 (A): CA 54.929 54.929 55.356 -0.427 RESID 135 (A): CB 17.426 17.426 18.101 -0.675 RESID 135 (A): H 7.513 7.513 7.777 -0.264 RESID 136 (Q): N 119.033 119.033 116.397 2.636 RESID 136 (Q): HA 4.076 4.076 4.042 0.034 RESID 136 (Q): CA 59.109 59.109 58.135 0.975 RESID 136 (Q): CB 29.085 29.085 27.935 1.150 RESID 136 (Q): H 8.473 8.473 7.912 0.561 RESID 137 (Q): N 119.734 119.734 118.873 0.861 RESID 137 (Q): HA 3.512 3.512 3.839 -0.327 RESID 137 (Q): CA 59.882 59.882 58.518 1.364 RESID 137 (Q): CB 30.843 30.843 28.525 2.318 RESID 137 (Q): H 7.995 7.995 7.565 0.430 RESID 138 (E): N 121.309 121.309 119.477 1.832 RESID 138 (E): HA 3.935 3.935 3.963 -0.028 RESID 138 (E): CA 58.977 58.977 59.616 -0.639 RESID 138 (E): CB 28.965 28.965 29.364 -0.399 RESID 138 (E): H 8.291 8.291 8.538 -0.247 RESID 139 (K): N 122.121 122.121 119.158 2.963 RESID 139 (K): HA 4.117 4.117 4.054 0.063 RESID 139 (K): CA 58.924 58.924 59.422 -0.498 RESID 139 (K): CB 32.592 32.592 32.553 0.039 RESID 139 (K): H 8.603 8.603 7.736 0.867 RESID 140 (A): N 120.286 120.286 118.729 1.557 RESID 140 (A): HA 4.410 4.410 4.342 0.068 RESID 140 (A): CA 55.063 55.063 53.969 1.094 RESID 140 (A): CB 18.446 18.446 18.863 -0.417 RESID 140 (A): H 8.140 8.140 7.792 0.348 RESID 141 (A): N 116.994 116.994 117.130 -0.136 RESID 141 (A): HA 3.648 3.648 4.493 -0.845 RESID 141 (A): CA 54.515 54.515 51.867 2.648 RESID 141 (A): CB 18.001 18.001 20.319 -2.317 RESID 141 (A): H 7.251 7.251 7.819 -0.568 RESID 142 (A): N 121.272 121.272 120.505 0.767 RESID 142 (A): HA 4.184 4.184 4.499 -0.315 RESID 142 (A): CA 54.657 54.657 52.111 2.546 RESID 142 (A): CB 18.217 18.217 20.070 -1.853 RESID 142 (A): H 7.940 7.940 7.651 0.289 RESID 143 (D): N 121.599 121.599 119.956 1.643 RESID 143 (D): HA 4.336 4.336 4.451 -0.115 RESID 143 (D): CA 56.975 56.975 55.167 1.808 RESID 143 (D): CB 40.035 40.035 40.879 -0.844 RESID 143 (D): H 9.272 9.272 8.225 1.047 RESID 144 (L): HA 4.111 4.111 3.878 0.233 RESID 144 (L): CA 54.547 54.547 56.278 -1.731 RESID 144 (L): CB 41.055 41.055 39.684 1.371 RESID 145 (Q): N 116.940 116.940 116.039 0.901 RESID 145 (Q): HA 3.752 3.752 4.084 -0.332 RESID 145 (Q): CA 55.823 55.823 56.930 -1.107 RESID 145 (Q): CB 26.132 26.132 28.683 -2.551 RESID 145 (Q): H 7.750 7.750 8.118 -0.368 RESID 146 (L): N 119.399 119.399 118.250 1.149 RESID 146 (L): HA 3.886 3.886 4.470 -0.584 RESID 146 (L): CA 56.313 56.313 55.667 0.646 RESID 146 (L): CB 43.142 43.142 43.059 0.083 RESID 146 (L): H 7.516 7.516 7.399 0.117 RESID 147 (Q): N 123.118 123.118 122.265 0.853 RESID 147 (Q): HA 4.147 4.147 4.352 -0.205 RESID 147 (Q): CA 54.867 54.867 55.272 -0.404 RESID 147 (Q): CB 30.525 30.525 30.125 0.400 RESID 147 (Q): H 8.895 8.895 8.380 0.515 RESID 148 (G): N 106.555 106.555 108.887 -2.332 RESID 148 (G): CA 45.104 45.104 44.279 0.826 RESID 148 (G): H 7.275 7.275 7.926 -0.651 RESID 149 (V): N 110.030 110.030 117.612 -7.582 RESID 149 (V): HA 4.471 4.471 4.489 -0.018 RESID 149 (V): CA 57.637 57.637 59.033 -1.396 RESID 149 (V): CB 34.682 34.682 32.510 2.172 RESID 149 (V): H 8.267 8.267 8.160 0.107 RESID 150 (P): HA 4.810 4.810 4.732 0.078 RESID 150 (P): CA 62.144 62.144 62.947 -0.803 RESID 150 (P): CB 34.926 34.926 32.505 2.421 RESID 151 (A): N 123.567 123.567 122.545 1.022 RESID 151 (A): HA 4.885 4.885 4.746 0.139 RESID 151 (A): CA 51.625 51.625 51.503 0.122 RESID 151 (A): CB 24.847 24.847 22.811 2.036 RESID 151 (A): H 8.249 8.249 8.879 -0.630 RESID 152 (M): N 121.866 121.866 123.365 -1.499 RESID 152 (M): HA 5.724 5.724 4.940 0.784 RESID 152 (M): CA 55.487 55.487 55.755 -0.268 RESID 152 (M): CB 36.830 36.830 35.437 1.393 RESID 152 (M): H 8.610 8.610 8.418 0.192 RESID 153 (Y): N 124.782 124.782 124.223 0.559 RESID 153 (Y): HA 5.754 5.754 5.361 0.393 RESID 153 (Y): CA 56.208 56.208 56.993 -0.785 RESID 153 (Y): CB 42.990 42.990 40.802 2.188 RESID 153 (Y): H 9.685 9.685 8.919 0.766 RESID 154 (V): N 121.914 121.914 119.289 2.625 RESID 154 (V): CB 34.660 34.660 35.821 -1.161 RESID 154 (V): H 9.441 9.441 9.080 0.361 RESID 155 (N): HA 4.739 4.739 4.366 0.373 RESID 155 (N): CA 54.473 54.473 54.177 0.296 RESID 155 (N): CB 37.154 37.154 37.615 -0.461 RESID 156 (G): N 106.059 106.059 103.729 2.330 RESID 156 (G): CA 46.186 46.186 46.209 -0.023 RESID 156 (G): H 9.354 9.354 8.589 0.765 RESID 157 (K): N 114.357 114.357 115.275 -0.918 RESID 157 (K): HA 4.552 4.552 4.438 0.114 RESID 157 (K): CA 56.755 56.755 55.879 0.876 RESID 157 (K): CB 36.788 36.788 34.515 2.273 RESID 157 (K): H 7.877 7.877 7.962 -0.085 RESID 158 (Y): N 117.900 117.900 119.538 -1.638 RESID 158 (Y): HA 5.864 5.864 5.503 0.361 RESID 158 (Y): CA 54.856 54.856 55.986 -1.131 RESID 158 (Y): CB 42.879 42.879 42.619 0.260 RESID 158 (Y): H 7.876 7.876 8.274 -0.398 RESID 159 (Q): N 125.094 125.094 119.171 5.923 RESID 159 (Q): HA 4.753 4.753 4.997 -0.244 RESID 159 (Q): CA 53.406 53.406 54.131 -0.725 RESID 159 (Q): CB 31.849 31.849 31.369 0.480 RESID 159 (Q): H 9.701 9.701 9.324 0.377 RESID 160 (L): N 131.941 131.941 125.099 6.842 RESID 160 (L): HA 4.011 4.011 4.135 -0.124 RESID 160 (L): CA 53.995 53.995 55.522 -1.527 RESID 160 (L): CB 40.075 40.075 41.524 -1.449 RESID 160 (L): H 8.551 8.551 8.129 0.422 RESID 161 (N): N 118.639 118.639 122.395 -3.756 RESID 161 (N): HA 5.496 5.496 5.141 0.355 RESID 161 (N): CA 49.769 49.769 49.980 -0.211 RESID 161 (N): CB 38.911 38.911 39.195 -0.284 RESID 161 (N): H 8.285 8.285 8.322 -0.037 RESID 162 (P): HA 4.789 4.789 4.759 0.030 RESID 162 (P): CA 64.774 64.774 64.871 -0.097 RESID 162 (P): CB 32.178 32.178 32.532 -0.354 RESID 163 (Q): N 116.006 116.006 117.479 -1.473 RESID 163 (Q): HA 4.226 4.226 4.352 -0.126 RESID 163 (Q): CA 57.966 57.966 57.198 0.768 RESID 163 (Q): CB 27.976 27.976 28.581 -0.605 RESID 163 (Q): H 8.086 8.086 8.315 -0.229 RESID 164 (G): N 107.393 107.393 106.328 1.065 RESID 164 (G): CA 44.603 44.603 44.590 0.013 RESID 164 (G): H 8.030 8.030 7.812 0.218 RESID 165 (M): N 119.802 119.802 118.761 1.041 RESID 165 (M): HA 4.636 4.636 4.556 0.080 RESID 165 (M): CA 54.567 54.567 55.694 -1.127 RESID 165 (M): CB 34.464 34.464 34.120 0.344 RESID 165 (M): H 7.451 7.451 7.450 0.001 RESID 166 (D): N 121.681 121.681 120.489 1.192 RESID 166 (D): HA 4.633 4.633 4.629 0.004 RESID 166 (D): CA 54.181 54.181 54.989 -0.808 RESID 166 (D): CB 40.653 40.653 41.226 -0.573 RESID 166 (D): H 8.694 8.694 8.703 -0.009 RESID 167 (T): N 112.609 112.609 116.677 -4.068 RESID 167 (T): HA 4.224 4.224 4.600 -0.376 RESID 167 (T): CA 60.340 60.340 62.310 -1.970 RESID 167 (T): CB 68.416 68.416 69.145 -0.729 RESID 167 (T): H 7.860 7.860 8.322 -0.462 RESID 168 (S): N 118.936 118.936 118.424 0.512 RESID 168 (S): HA 4.158 4.158 4.284 -0.126 RESID 168 (S): CA 60.874 60.874 61.137 -0.263 RESID 168 (S): CB 63.123 63.123 62.997 0.126 RESID 168 (S): H 8.739 8.739 8.465 0.274 RESID 169 (N): N 117.875 117.875 115.275 2.600 RESID 169 (N): HA 4.773 4.773 4.962 -0.189 RESID 169 (N): CA 52.348 52.348 52.940 -0.592 RESID 169 (N): CB 40.692 40.692 40.152 0.540 RESID 169 (N): H 7.341 7.341 8.163 -0.822 RESID 170 (M): N 123.431 123.431 117.139 6.292 RESID 170 (M): HA 4.600 4.600 3.947 0.653 RESID 170 (M): CA 57.233 57.233 59.264 -2.031 RESID 170 (M): CB 32.751 32.751 30.142 2.609 RESID 170 (M): H 9.186 9.186 7.940 1.246 RESID 171 (D): N 120.825 120.825 120.162 0.663 RESID 171 (D): HA 4.493 4.493 4.389 0.104 RESID 171 (D): CA 57.506 57.506 57.940 -0.434 RESID 171 (D): CB 39.788 39.788 41.429 -1.641 RESID 171 (D): H 8.232 8.232 8.265 -0.033 RESID 172 (V): N 122.666 122.666 118.276 4.390 RESID 172 (V): HA 3.778 3.778 3.739 0.039 RESID 172 (V): CA 65.539 65.539 65.284 0.255 RESID 172 (V): CB 31.855 31.855 31.862 -0.007 RESID 172 (V): H 7.872 7.872 7.814 0.058 RESID 173 (F): N 121.872 121.872 122.356 -0.484 RESID 173 (F): HA 4.380 4.380 4.397 -0.017 RESID 173 (F): CA 61.464 61.464 61.338 0.126 RESID 173 (F): CB 39.274 39.274 39.214 0.060 RESID 173 (F): H 8.250 8.250 7.794 0.456 RESID 174 (V): N 117.535 117.535 119.682 -2.147 RESID 174 (V): HA 3.043 3.043 3.250 -0.207 RESID 174 (V): CA 66.903 66.903 66.218 0.685 RESID 174 (V): CB 31.371 31.371 30.762 0.609 RESID 174 (V): H 8.138 8.138 8.000 0.138 RESID 175 (A): N 121.129 121.129 122.689 -1.560 RESID 175 (A): HA 4.126 4.126 3.886 0.240 RESID 175 (A): CA 54.768 54.768 55.494 -0.726 RESID 175 (A): CB 18.015 18.015 18.289 -0.274 RESID 175 (A): H 7.396 7.396 8.477 -1.081 RESID 176 (Q): N 120.043 120.043 117.505 2.538 RESID 176 (Q): HA 4.079 4.079 3.973 0.106 RESID 176 (Q): CA 58.962 58.962 58.495 0.467 RESID 176 (Q): CB 28.049 28.049 29.032 -0.983 RESID 176 (Q): H 8.721 8.721 7.542 1.179 RESID 177 (Y): N 127.981 127.981 122.648 5.333 RESID 177 (Y): HA 3.591 3.591 3.894 -0.303 RESID 177 (Y): CA 61.562 61.562 61.489 0.073 RESID 177 (Y): CB 37.978 37.978 37.924 0.054 RESID 177 (Y): H 9.002 9.002 8.282 0.720 RESID 178 (A): N 119.796 119.796 119.551 0.245 RESID 178 (A): HA 4.030 4.030 3.897 0.133 RESID 178 (A): CA 55.405 55.405 55.418 -0.013 RESID 178 (A): CB 17.969 17.969 17.996 -0.027 RESID 178 (A): H 8.392 8.392 8.506 -0.114 RESID 179 (D): N 117.823 117.823 117.922 -0.099 RESID 179 (D): HA 4.419 4.419 4.388 0.031 RESID 179 (D): CA 57.296 57.296 57.020 0.277 RESID 179 (D): CB 41.803 41.803 40.624 1.179 RESID 179 (D): H 8.379 8.379 7.620 0.759 RESID 180 (T): N 117.846 117.846 117.474 0.372 RESID 180 (T): HA 4.179 4.179 3.995 0.184 RESID 180 (T): CA 67.378 67.378 66.595 0.783 RESID 180 (T): CB 67.733 67.733 68.462 -0.729 RESID 180 (T): H 8.255 8.255 8.128 0.127 RESID 181 (V): N 120.101 120.101 121.075 -0.974 RESID 181 (V): HA 3.181 3.181 3.426 -0.245 RESID 181 (V): CA 67.780 67.780 66.443 1.337 RESID 181 (V): CB 30.931 30.931 31.333 -0.402 RESID 181 (V): H 7.772 7.772 7.887 -0.115 RESID 182 (K): N 119.144 119.144 119.091 0.053 RESID 182 (K): HA 3.630 3.630 3.928 -0.298 RESID 182 (K): CA 60.361 60.361 59.124 1.237 RESID 182 (K): CB 32.280 32.280 32.077 0.203 RESID 182 (K): H 7.758 7.758 7.633 0.125 RESID 183 (Q): N 116.269 116.269 118.430 -2.161 RESID 183 (Q): HA 3.985 3.985 3.924 0.061 RESID 183 (Q): CA 59.283 59.283 58.594 0.689 RESID 183 (Q): CB 29.323 29.323 28.610 0.713 RESID 183 (Q): H 8.114 8.114 8.032 0.082 RESID 184 (L): N 119.688 119.688 117.290 2.398 RESID 184 (L): HA 3.635 3.635 3.810 -0.175 RESID 184 (L): CA 57.041 57.041 56.222 0.819 RESID 184 (L): CB 42.060 42.060 41.826 0.234 RESID 184 (L): H 8.000 8.000 7.318 0.682 RESID 185 (V): N 121.017 121.017 114.995 6.022 RESID 185 (V): HA 3.512 3.512 3.647 -0.135 RESID 185 (V): CA 65.742 65.742 65.707 0.035 RESID 185 (V): CB 31.564 31.564 31.957 -0.393 RESID 185 (V): H 8.494 8.494 7.696 0.798 RESID 186 (E): N 117.535 117.535 117.246 0.289 RESID 186 (E): HA 4.120 4.120 4.219 -0.099 RESID 186 (E): CA 57.159 57.159 57.773 -0.614 RESID 186 (E): CB 29.789 29.789 29.444 0.345 RESID 186 (E): H 7.541 7.541 7.815 -0.274 RESID 187 (K): N 121.929 121.929 121.026 0.903 RESID 187 (K): HA 4.126 4.126 4.392 -0.266 RESID 187 (K): CA 57.748 57.748 55.137 2.611 RESID 187 (K): CB 32.718 32.718 31.441 1.277 RESID 187 (K): H 7.358 7.358 7.359 -0.001 N HA C CA CB H RESID 1 (A): 1.310 -0.166 ----- -0.449 -0.864 0.053 RESID 2 (Q): 2.800 -0.151 ----- -0.127 -2.608 0.503 RESID 3 (I): 0.177 -0.396 ----- 1.429 -1.010 -0.088 RESID 4 (T): 1.229 -0.126 ----- 0.132 0.386 0.652 RESID 5 (D): 4.463 -0.104 ----- 0.861 0.371 0.012 RESID 6 (G): 5.927 ----- ----- -1.250 ----- 0.052 RESID 7 (K): 0.416 0.396 ----- -1.528 -1.491 0.817 RESID 8 (Q): 3.218 -0.808 ----- 3.790 -4.560 0.814 RESID 9 (Y): -4.730 -0.377 ----- -1.352 -0.257 -0.004 RESID 10 (I): 1.132 0.101 ----- 0.422 0.472 0.178 RESID 11 (T): 8.625 -0.364 ----- 1.913 -1.584 0.947 RESID 12 (L): 7.492 -0.369 ----- 1.115 -2.783 0.209 RESID 13 (D): -2.114 0.024 ----- -0.440 -0.331 -0.127 RESID 14 (K): -0.043 0.173 ----- -0.707 0.871 -0.233 RESID 15 (P): ----- 0.173 ----- -0.950 0.381 ----- RESID 16 (I): ----- 0.187 ----- -1.519 -0.360 ----- RESID 17 (A): -0.298 -0.269 ----- -0.394 -0.780 -0.053 RESID 18 (G): ----- ----- ----- -0.214 ----- ----- RESID 20 (P): ----- 0.065 ----- 0.676 -1.039 ----- RESID 23 (L): ----- 0.303 ----- -1.826 0.438 ----- RESID 24 (E): 9.571 0.569 ----- -1.137 0.540 0.422 RESID 25 (F): 1.934 0.265 ----- -0.780 0.685 0.428 RESID 26 (F): 1.312 -0.214 ----- -1.653 2.329 0.167 RESID 27 (S): -4.069 -0.363 ----- -0.636 -0.635 -1.436 RESID 28 (F): 14.166 0.549 ----- 3.598 -0.283 2.906 RESID 29 (Y): -0.188 -0.084 ----- 1.521 1.030 1.035 RESID 30 (C): 3.198 0.264 ----- -2.976 18.721 -0.268 RESID 31 (P): ----- 0.629 ----- 1.008 0.003 ----- RESID 32 (H): ----- 0.321 ----- -1.815 1.319 ----- RESID 33 (C): 0.055 0.324 ----- 0.328 7.818 0.166 RESID 34 (Y): 2.147 -1.490 ----- -1.901 -1.034 -0.123 RESID 35 (Q): 1.255 -0.181 ----- -0.390 -0.525 -0.326 RESID 36 (F): 4.734 -0.239 ----- 1.393 0.568 -0.260 RESID 37 (E): 0.772 -0.027 ----- 1.488 -0.601 0.120 RESID 38 (E): -4.186 -0.032 ----- -0.913 -2.305 -0.193 RESID 39 (V): -0.350 -0.064 ----- 1.460 -0.494 -0.803 RESID 40 (L): -1.336 0.074 ----- -0.884 1.251 0.324 RESID 41 (H): -2.261 0.245 ----- -1.476 -1.286 -0.949 RESID 42 (V): -0.016 -0.440 ----- 1.483 0.244 0.606 RESID 43 (S): -1.272 0.031 ----- -0.905 -0.249 0.148 RESID 44 (D): -0.001 -0.008 ----- 0.665 0.153 0.484 RESID 45 (N): 0.638 -0.116 ----- 1.149 0.782 -0.245 RESID 46 (V): 0.928 -0.234 ----- 1.010 0.503 0.059 RESID 47 (R): 0.005 -0.207 ----- 0.719 1.008 0.583 RESID 48 (Q): -2.765 -0.089 ----- -0.342 0.091 -0.108 RESID 49 (K): 0.830 -0.046 ----- -0.647 -0.357 -0.519 RESID 50 (L): -3.872 0.054 ----- -0.574 -0.852 -0.153 RESID 51 (P): ----- -0.095 ----- 0.178 -1.190 ----- RESID 52 (E): 5.717 -0.018 ----- 0.973 0.669 0.274 RESID 53 (G): -0.018 ----- ----- -0.689 ----- 0.409 RESID 54 (T): 1.093 0.174 ----- -1.042 -0.182 0.015 RESID 55 (K): 9.970 0.347 ----- -1.270 0.520 0.469 RESID 56 (M): -1.228 0.765 ----- -1.844 1.696 -0.221 RESID 57 (T): 1.416 -0.207 ----- 0.138 0.950 0.300 RESID 58 (K): -1.944 0.042 ----- -1.005 0.343 -0.117 RESID 59 (Y): 2.332 0.817 ----- -3.539 0.522 0.716 RESID 60 (H): 6.308 -0.042 ----- 0.635 -0.259 1.315 RESID 61 (V): -1.295 0.127 ----- -1.310 -1.240 -1.836 RESID 62 (E): ----- -0.412 ----- -1.483 0.026 ----- RESID 63 (F): -8.077 0.228 ----- -1.075 -1.172 -1.924 RESID 64 (L): -0.721 0.303 ----- -0.427 0.128 -1.132 RESID 65 (G): -0.879 ----- ----- -0.530 ----- 0.162 RESID 66 (P): ----- 0.142 ----- 0.665 -0.322 ----- RESID 67 (L): -3.948 0.622 ----- -1.242 -0.317 -0.558 RESID 68 (G): -0.693 ----- ----- 2.112 ----- -0.155 RESID 69 (K): 2.808 0.065 ----- 1.843 -0.385 0.958 RESID 70 (D): 3.218 0.196 ----- -0.388 1.780 0.165 RESID 71 (L): -1.180 0.328 ----- -1.097 1.458 1.003 RESID 72 (T): 4.057 0.402 ----- 0.303 -0.192 -0.328 RESID 73 (Q): 4.883 -0.096 ----- 0.823 -2.720 -0.251 RESID 74 (A): -0.114 0.135 ----- -0.209 0.947 1.007 RESID 75 (W): 0.879 0.377 ----- -1.342 -0.502 0.288 RESID 76 (A): -1.628 -0.023 ----- -0.241 1.987 -0.202 RESID 77 (V): -0.701 -0.402 ----- 0.168 -1.334 0.491 RESID 78 (A): 0.059 -0.178 ----- -0.217 -0.599 0.798 RESID 79 (I): -0.531 0.070 ----- -0.760 0.486 0.028 RESID 80 (A): 3.034 -0.137 ----- 0.178 -0.851 0.825 RESID 81 (L): -2.771 0.019 ----- -0.143 0.824 0.358 RESID 82 (G): 3.673 ----- ----- 1.244 ----- 0.575 RESID 83 (V): -2.994 0.410 ----- -1.739 -0.815 0.108 RESID 84 (E): 2.560 -0.283 ----- 0.696 0.271 2.235 RESID 85 (D): 2.727 -0.029 ----- 0.992 0.098 0.196 RESID 86 (K): 2.402 0.028 ----- 0.557 -0.414 -0.281 RESID 87 (I): -4.069 -0.253 ----- -1.298 1.200 -0.157 RESID 88 (T): 1.958 -0.479 ----- 4.712 -0.480 -0.104 RESID 89 (A): -1.854 0.307 ----- 0.657 -1.585 0.434 RESID 90 (P): ----- 0.010 ----- -0.064 0.063 ----- RESID 91 (M): 0.018 0.114 ----- -1.587 -2.138 0.195 RESID 92 (F): 2.684 0.118 ----- 3.347 0.858 0.275 RESID 93 (E): -3.328 -0.042 ----- -0.525 -0.229 -0.201 RESID 94 (A): 2.665 -0.368 ----- 0.298 -0.701 0.287 RESID 95 (V): -2.911 -0.085 ----- 0.217 -0.203 0.480 RESID 96 (Q): -5.901 0.347 ----- 0.190 1.133 0.029 RESID 97 (K): -1.236 0.575 ----- -1.623 -0.404 0.288 RESID 98 (T): 1.857 -0.051 ----- 0.303 -1.858 0.540 RESID 99 (Q): 0.045 -0.022 ----- -0.018 -0.771 -1.360 RESID 100 (T): -3.407 0.202 ----- -3.161 -0.874 0.744 RESID 101 (V): -0.299 0.333 ----- -2.342 1.082 -0.502 RESID 102 (Q): 1.441 -0.034 ----- -0.836 -1.110 0.459 RESID 103 (S): 3.378 0.262 ----- 0.290 1.885 -0.098 RESID 104 (V): -3.161 0.065 ----- -0.370 -0.352 0.104 RESID 105 (A): 4.549 -0.011 ----- 0.200 0.035 -0.266 RESID 106 (D): 0.705 -0.246 ----- 0.475 0.995 -0.305 RESID 107 (I): -0.441 -0.474 ----- 0.521 0.045 0.088 RESID 108 (R): 0.580 -0.477 ----- -0.338 0.625 -1.683 RESID 109 (K): -2.500 -0.203 ----- 0.686 0.404 -0.049 RESID 110 (V): -1.205 0.058 ----- -0.369 -0.368 -0.128 RESID 111 (F): 0.321 -0.232 ----- -1.093 0.659 -0.348 RESID 112 (V): 1.725 0.595 ----- -1.003 -0.053 1.004 RESID 113 (D): 3.045 -0.029 ----- -0.128 -1.103 0.495 RESID 114 (A): 1.856 0.222 ----- -1.007 -0.892 -0.570 RESID 115 (G): -0.391 ----- ----- 0.515 ----- 0.165 RESID 116 (V): 3.313 -0.328 ----- 0.444 -2.502 0.321 RESID 117 (K): 3.068 -0.178 ----- 0.084 -0.467 0.309 RESID 118 (G): 3.053 ----- ----- 0.724 ----- 0.176 RESID 119 (E): -1.370 0.066 ----- 0.748 -0.714 0.894 RESID 120 (D): 1.786 0.112 ----- -0.139 -0.918 -1.168 RESID 121 (Y): 3.781 -0.403 ----- -0.058 -0.674 -0.381 RESID 122 (D): 1.493 -0.266 ----- 1.365 -1.527 0.786 RESID 123 (A): 0.200 -0.264 ----- 0.279 -1.238 0.129 RESID 124 (A): -1.936 0.059 ----- -0.675 0.368 -0.450 RESID 125 (W): 1.943 -0.729 ----- 1.078 -0.896 1.212 RESID 126 (N): -1.959 0.137 ----- -0.177 0.630 -0.847 RESID 127 (S): 1.289 -0.018 ----- 0.965 0.608 0.029 RESID 128 (F): ----- -0.017 ----- 0.032 -0.867 ----- RESID 129 (V): 1.524 -0.026 ----- -1.031 0.697 0.650 RESID 130 (V): 3.216 -0.038 ----- 0.473 0.390 -0.439 RESID 131 (K): 2.084 -0.014 ----- 0.589 0.367 0.481 RESID 132 (S): 1.148 -0.071 ----- 0.133 -0.728 0.147 RESID 133 (L): 2.196 0.326 ----- -0.746 2.250 0.069 RESID 134 (V): 3.878 -0.530 ----- 2.220 -0.288 0.159 RESID 135 (A): 1.793 0.219 ----- -0.427 -0.675 -0.264 RESID 136 (Q): 2.636 0.034 ----- 0.975 1.150 0.561 RESID 137 (Q): 0.861 -0.327 ----- 1.364 2.318 0.430 RESID 138 (E): 1.832 -0.028 ----- -0.639 -0.399 -0.247 RESID 139 (K): 2.963 0.063 ----- -0.498 0.039 0.867 RESID 140 (A): 1.557 0.068 ----- 1.094 -0.417 0.348 RESID 141 (A): -0.136 -0.845 ----- 2.648 -2.317 -0.568 RESID 142 (A): 0.767 -0.315 ----- 2.546 -1.853 0.289 RESID 143 (D): 1.643 -0.115 ----- 1.808 -0.844 1.047 RESID 144 (L): ----- 0.233 ----- -1.731 1.371 ----- RESID 145 (Q): 0.901 -0.332 ----- -1.107 -2.551 -0.368 RESID 146 (L): 1.149 -0.584 ----- 0.646 0.083 0.117 RESID 147 (Q): 0.853 -0.205 ----- -0.404 0.400 0.515 RESID 148 (G): -2.332 ----- ----- 0.826 ----- -0.651 RESID 149 (V): -7.582 -0.018 ----- -1.396 2.172 0.107 RESID 150 (P): ----- 0.078 ----- -0.803 2.421 ----- RESID 151 (A): 1.022 0.139 ----- 0.122 2.036 -0.630 RESID 152 (M): -1.499 0.784 ----- -0.268 1.393 0.192 RESID 153 (Y): 0.559 0.393 ----- -0.785 2.188 0.766 RESID 154 (V): 2.625 ----- ----- ----- -1.161 0.361 RESID 155 (N): ----- 0.373 ----- 0.296 -0.461 ----- RESID 156 (G): 2.330 ----- ----- -0.023 ----- 0.765 RESID 157 (K): -0.918 0.114 ----- 0.876 2.273 -0.085 RESID 158 (Y): -1.638 0.361 ----- -1.131 0.260 -0.398 RESID 159 (Q): 5.923 -0.244 ----- -0.725 0.480 0.377 RESID 160 (L): 6.842 -0.124 ----- -1.527 -1.449 0.422 RESID 161 (N): -3.756 0.355 ----- -0.211 -0.284 -0.037 RESID 162 (P): ----- 0.030 ----- -0.097 -0.354 ----- RESID 163 (Q): -1.473 -0.126 ----- 0.768 -0.605 -0.229 RESID 164 (G): 1.065 ----- ----- 0.013 ----- 0.218 RESID 165 (M): 1.041 0.080 ----- -1.127 0.344 0.001 RESID 166 (D): 1.192 0.004 ----- -0.808 -0.573 -0.009 RESID 167 (T): -4.068 -0.376 ----- -1.970 -0.729 -0.462 RESID 168 (S): 0.512 -0.126 ----- -0.263 0.126 0.274 RESID 169 (N): 2.600 -0.189 ----- -0.592 0.540 -0.822 RESID 170 (M): 6.292 0.653 ----- -2.031 2.609 1.246 RESID 171 (D): 0.663 0.104 ----- -0.434 -1.641 -0.033 RESID 172 (V): 4.390 0.039 ----- 0.255 -0.007 0.058 RESID 173 (F): -0.484 -0.017 ----- 0.126 0.060 0.456 RESID 174 (V): -2.147 -0.207 ----- 0.685 0.609 0.138 RESID 175 (A): -1.560 0.240 ----- -0.726 -0.274 -1.081 RESID 176 (Q): 2.538 0.106 ----- 0.467 -0.983 1.179 RESID 177 (Y): 5.333 -0.303 ----- 0.073 0.054 0.720 RESID 178 (A): 0.245 0.133 ----- -0.013 -0.027 -0.114 RESID 179 (D): -0.099 0.031 ----- 0.277 1.179 0.759 RESID 180 (T): 0.372 0.184 ----- 0.783 -0.729 0.127 RESID 181 (V): -0.974 -0.245 ----- 1.337 -0.402 -0.115 RESID 182 (K): 0.053 -0.298 ----- 1.237 0.203 0.125 RESID 183 (Q): -2.161 0.061 ----- 0.689 0.713 0.082 RESID 184 (L): 2.398 -0.175 ----- 0.819 0.234 0.682 RESID 185 (V): 6.022 -0.135 ----- 0.035 -0.393 0.798 RESID 186 (E): 0.289 -0.099 ----- -0.614 0.345 -0.274 RESID 187 (K): 0.903 -0.266 ----- 2.611 1.277 -0.001 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 168 Average Difference: -0.866 +/- 3.073 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 195 Average Difference: -0.007 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 184 Average Difference: 0.033 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.911 ppm Count: 174 Average Difference: -0.076 +/- 1.915 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 168 Average Difference: -0.125 +/- 0.632 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (N): HA 4.771 4.771 4.733 0.038 RESID 0 (N): CA 53.288 53.288 53.553 -0.265 RESID 0 (N): CB 38.921 38.921 39.293 -0.372 RESID 1 (A): N 125.275 125.275 124.183 1.092 RESID 1 (A): HA 4.319 4.319 4.328 -0.009 RESID 1 (A): CA 52.033 52.033 52.466 -0.433 RESID 1 (A): CB 19.124 19.124 17.701 1.423 RESID 1 (A): H 8.441 8.441 8.223 0.218 RESID 2 (Q): N 121.120 121.120 117.740 3.380 RESID 2 (Q): HA 4.479 4.479 4.610 -0.131 RESID 2 (Q): CA 55.413 55.413 55.588 -0.175 RESID 2 (Q): CB 29.494 29.494 32.090 -2.596 RESID 2 (Q): H 8.334 8.334 7.872 0.462 RESID 3 (I): N 120.380 120.380 119.918 0.462 RESID 3 (I): HA 4.411 4.411 4.688 -0.277 RESID 3 (I): CA 60.793 60.793 60.029 0.764 RESID 3 (I): CB 39.691 39.691 40.838 -1.147 RESID 3 (I): H 8.197 8.197 8.239 -0.042 RESID 4 (T): N 120.223 120.223 119.067 1.156 RESID 4 (T): HA 4.566 4.566 4.573 -0.007 RESID 4 (T): CA 61.500 61.500 60.823 0.677 RESID 4 (T): CB 71.727 71.727 71.049 0.678 RESID 4 (T): H 9.119 9.119 8.289 0.830 RESID 5 (D): N 128.193 128.193 122.227 5.966 RESID 5 (D): HA 3.146 3.146 3.318 -0.172 RESID 5 (D): CA 55.349 55.349 54.455 0.894 RESID 5 (D): CB 41.001 41.001 40.687 0.314 RESID 5 (D): H 8.510 8.510 8.368 0.142 RESID 6 (G): N 117.400 117.400 111.968 5.432 RESID 6 (G): CA 44.982 44.982 46.166 -1.183 RESID 6 (G): H 8.608 8.608 8.691 -0.083 RESID 7 (K): N 122.122 122.122 120.885 1.237 RESID 7 (K): HA 4.602 4.602 4.453 0.149 RESID 7 (K): CA 56.664 56.664 56.874 -0.210 RESID 7 (K): CB 31.763 31.763 33.209 -1.446 RESID 7 (K): H 8.131 8.131 7.360 0.771 RESID 8 (Q): N 115.920 115.920 116.380 -0.460 RESID 8 (Q): HA 4.129 4.129 4.463 -0.334 RESID 8 (Q): CA 59.067 59.067 57.305 1.762 RESID 8 (Q): CB 27.086 27.086 30.693 -3.607 RESID 8 (Q): H 8.548 8.548 7.819 0.729 RESID 9 (Y): N 112.118 112.118 113.474 -1.356 RESID 9 (Y): HA 5.118 5.118 5.554 -0.436 RESID 9 (Y): CA 54.738 54.738 55.648 -0.909 RESID 9 (Y): CB 41.177 41.177 41.221 -0.044 RESID 9 (Y): H 7.572 7.572 7.610 -0.038 RESID 10 (I): N 119.488 119.488 119.536 -0.048 RESID 10 (I): HA 4.581 4.581 4.477 0.104 RESID 10 (I): CA 58.998 58.998 58.895 0.103 RESID 10 (I): CB 42.003 42.003 41.887 0.116 RESID 10 (I): H 9.365 9.365 9.158 0.207 RESID 11 (T): N 126.054 126.054 115.853 10.201 RESID 11 (T): HA 4.837 4.837 5.200 -0.363 RESID 11 (T): CA 63.376 63.376 60.154 3.222 RESID 11 (T): CB 68.487 68.487 70.650 -2.163 RESID 11 (T): H 9.153 9.153 8.198 0.955 RESID 12 (L): N 129.370 129.370 122.936 6.434 RESID 12 (L): HA 4.249 4.249 4.494 -0.245 RESID 12 (L): CA 55.286 55.286 54.344 0.942 RESID 12 (L): CB 41.506 41.506 42.334 -0.828 RESID 12 (L): H 8.636 8.636 8.076 0.560 RESID 13 (D): N 122.179 122.179 122.011 0.168 RESID 13 (D): HA 4.438 4.438 4.537 -0.099 RESID 13 (D): CA 55.724 55.724 55.935 -0.212 RESID 13 (D): CB 40.885 40.885 41.450 -0.565 RESID 13 (D): H 8.494 8.494 8.450 0.044 RESID 14 (K): N 119.361 119.361 120.190 -0.829 RESID 14 (K): HA 4.762 4.762 4.657 0.105 RESID 14 (K): CA 52.487 52.487 53.625 -1.138 RESID 14 (K): CB 32.903 32.903 32.628 0.275 RESID 14 (K): H 7.714 7.714 8.136 -0.422 RESID 15 (P): HA 4.603 4.603 4.632 -0.029 RESID 15 (P): CA 62.261 62.261 62.268 -0.007 RESID 15 (P): CB 32.697 32.697 30.142 2.555 RESID 16 (I): HA 4.362 4.362 4.209 0.153 RESID 16 (I): CA 58.576 58.576 59.848 -1.272 RESID 16 (I): CB 38.242 38.242 41.185 -2.943 RESID 17 (A): N 130.287 130.287 127.685 2.602 RESID 17 (A): HA 4.348 4.348 4.180 0.168 RESID 17 (A): CA 52.651 52.651 53.608 -0.956 RESID 17 (A): CB 19.344 19.344 18.440 0.904 RESID 17 (A): H 8.396 8.396 8.589 -0.193 RESID 18 (G): CA 45.218 45.218 45.222 -0.004 RESID 20 (P): HA 4.401 4.401 4.266 0.135 RESID 20 (P): CA 63.392 63.392 62.814 0.578 RESID 20 (P): CB 31.678 31.678 32.421 -0.743 RESID 23 (L): HA 5.038 5.038 4.644 0.394 RESID 23 (L): CA 52.966 52.966 54.199 -1.233 RESID 23 (L): CB 46.113 46.113 46.967 -0.854 RESID 24 (E): N 127.720 127.720 121.170 6.550 RESID 24 (E): HA 5.605 5.605 5.266 0.339 RESID 24 (E): CA 53.438 53.438 55.688 -2.250 RESID 24 (E): CB 33.704 33.704 33.020 0.684 RESID 24 (E): H 8.973 8.973 8.188 0.785 RESID 25 (F): N 121.108 121.108 123.139 -2.031 RESID 25 (F): HA 6.066 6.066 5.211 0.855 RESID 25 (F): CA 55.945 55.945 57.167 -1.222 RESID 25 (F): CB 44.006 44.006 43.207 0.799 RESID 25 (F): H 9.266 9.266 9.348 -0.082 RESID 26 (F): N 120.125 120.125 117.997 2.128 RESID 26 (F): HA 4.781 4.781 5.110 -0.329 RESID 26 (F): CA 54.838 54.838 55.761 -0.923 RESID 26 (F): CB 43.604 43.604 41.744 1.860 RESID 26 (F): H 8.957 8.957 8.601 0.356 RESID 27 (S): N 109.643 109.643 113.952 -4.309 RESID 27 (S): HA 3.584 3.584 4.412 -0.828 RESID 27 (S): CA 54.556 54.556 55.523 -0.967 RESID 27 (S): CB 64.711 64.711 65.599 -0.888 RESID 27 (S): H 6.543 6.543 8.352 -1.809 RESID 28 (F): N 132.096 132.096 124.334 7.762 RESID 28 (F): HA 4.367 4.367 3.735 0.632 RESID 28 (F): CA 62.530 62.530 57.764 4.766 RESID 28 (F): CB 38.643 38.643 37.914 0.729 RESID 28 (F): H 11.199 11.199 8.685 2.514 RESID 29 (Y): N 115.582 115.582 115.656 -0.074 RESID 29 (Y): HA 4.369 4.369 4.438 -0.069 RESID 29 (Y): CA 59.845 59.845 57.653 2.192 RESID 29 (Y): CB 39.781 39.781 37.655 2.126 RESID 29 (Y): H 8.619 8.619 7.723 0.896 RESID 30 (C): N 121.025 121.025 121.663 -0.638 RESID 30 (C): HA 5.006 5.006 4.713 0.293 RESID 30 (C): CA 52.459 52.459 56.446 -3.986 RESID 30 (C): CB 46.378 46.378 28.282 18.096 RESID 30 (C): H 7.284 7.284 7.806 -0.522 RESID 31 (P): HA 5.077 5.077 4.791 0.286 RESID 31 (P): CA 65.973 65.973 64.819 1.154 RESID 31 (P): CB 32.208 32.208 32.545 -0.337 RESID 32 (H): HA 4.604 4.604 4.278 0.326 RESID 32 (H): CA 58.447 58.447 59.942 -1.495 RESID 32 (H): CB 30.054 30.054 29.215 0.839 RESID 33 (C): N 117.365 117.365 117.787 -0.422 RESID 33 (C): HA 4.539 4.539 4.133 0.406 RESID 33 (C): CA 63.192 63.192 62.923 0.269 RESID 33 (C): CB 33.843 33.843 25.498 8.345 RESID 33 (C): H 8.921 8.921 7.913 1.008 RESID 34 (Y): N 123.491 123.491 120.955 2.536 RESID 34 (Y): HA 2.762 2.762 4.377 -1.615 RESID 34 (Y): CA 60.433 60.433 62.718 -2.285 RESID 34 (Y): CB 37.485 37.485 38.338 -0.853 RESID 34 (Y): H 7.650 7.650 7.687 -0.037 RESID 35 (Q): N 118.639 118.639 117.161 1.478 RESID 35 (Q): HA 3.712 3.712 4.037 -0.325 RESID 35 (Q): CA 58.410 58.410 58.938 -0.528 RESID 35 (Q): CB 27.933 27.933 28.122 -0.189 RESID 35 (Q): H 7.641 7.641 8.151 -0.510 RESID 36 (F): N 121.254 121.254 116.605 4.649 RESID 36 (F): HA 4.030 4.030 4.284 -0.254 RESID 36 (F): CA 60.801 60.801 60.037 0.764 RESID 36 (F): CB 38.919 38.919 38.532 0.386 RESID 36 (F): H 8.721 8.721 8.396 0.325 RESID 37 (E): N 116.279 116.279 115.553 0.726 RESID 37 (E): HA 4.327 4.327 4.259 0.068 RESID 37 (E): CA 57.784 57.784 56.680 1.104 RESID 37 (E): CB 30.856 30.856 31.475 -0.619 RESID 37 (E): H 7.705 7.705 7.844 -0.139 RESID 38 (E): N 112.285 112.285 115.490 -3.205 RESID 38 (E): HA 4.006 4.006 3.922 0.084 RESID 38 (E): CA 55.578 55.578 56.356 -0.778 RESID 38 (E): CB 29.783 29.783 31.627 -1.843 RESID 38 (E): H 7.870 7.870 7.986 -0.116 RESID 39 (V): N 117.365 117.365 118.757 -1.392 RESID 39 (V): HA 4.008 4.008 4.205 -0.197 RESID 39 (V): CA 63.965 63.965 63.313 0.652 RESID 39 (V): CB 32.360 32.360 33.148 -0.788 RESID 39 (V): H 6.850 6.850 7.619 -0.769 RESID 40 (L): N 116.098 116.098 119.572 -3.474 RESID 40 (L): HA 4.093 4.093 4.031 0.062 RESID 40 (L): CA 55.099 55.099 56.520 -1.421 RESID 40 (L): CB 43.113 43.113 41.870 1.243 RESID 40 (L): H 8.171 8.171 7.810 0.361 RESID 41 (H): N 111.930 111.930 113.071 -1.141 RESID 41 (H): HA 4.506 4.506 4.253 0.253 RESID 41 (H): CA 55.467 55.467 57.091 -1.624 RESID 41 (H): CB 25.603 25.603 26.352 -0.749 RESID 41 (H): H 6.459 6.459 7.486 -1.027 RESID 42 (V): N 120.465 120.465 119.969 0.496 RESID 42 (V): HA 3.028 3.028 3.336 -0.308 RESID 42 (V): CA 67.972 67.972 66.656 1.316 RESID 42 (V): CB 30.886 30.886 31.143 -0.257 RESID 42 (V): H 8.621 8.621 7.862 0.759 RESID 43 (S): N 113.968 113.968 114.069 -0.101 RESID 43 (S): HA 4.002 4.002 3.962 0.040 RESID 43 (S): CA 61.242 61.242 61.742 -0.500 RESID 43 (S): CB 62.565 62.565 62.809 -0.244 RESID 43 (S): H 8.040 8.040 7.787 0.253 RESID 44 (D): N 121.731 121.731 119.565 2.166 RESID 44 (D): HA 4.414 4.414 4.600 -0.186 RESID 44 (D): CA 57.232 57.232 55.933 1.299 RESID 44 (D): CB 41.032 41.032 41.117 -0.085 RESID 44 (D): H 8.215 8.215 7.732 0.483 RESID 45 (N): N 118.906 118.906 119.458 -0.552 RESID 45 (N): HA 4.272 4.272 4.476 -0.204 RESID 45 (N): CA 57.322 57.322 56.350 0.972 RESID 45 (N): CB 39.627 39.627 38.791 0.836 RESID 45 (N): H 7.860 7.860 7.768 0.092 RESID 46 (V): N 119.934 119.934 118.080 1.854 RESID 46 (V): HA 3.465 3.465 3.709 -0.244 RESID 46 (V): CA 66.801 66.801 65.523 1.278 RESID 46 (V): CB 31.349 31.349 31.031 0.318 RESID 46 (V): H 8.583 8.583 8.399 0.184 RESID 47 (R): N 119.655 119.655 120.455 -0.800 RESID 47 (R): HA 3.821 3.821 3.956 -0.135 RESID 47 (R): CA 59.802 59.802 59.480 0.322 RESID 47 (R): CB 30.338 30.338 29.838 0.499 RESID 47 (R): H 8.522 8.522 7.559 0.963 RESID 48 (Q): N 115.072 115.072 117.814 -2.742 RESID 48 (Q): HA 4.118 4.118 4.138 -0.020 RESID 48 (Q): CA 57.729 57.729 58.123 -0.394 RESID 48 (Q): CB 29.010 29.010 28.683 0.327 RESID 48 (Q): H 7.605 7.605 7.738 -0.133 RESID 49 (K): N 116.858 116.858 116.197 0.661 RESID 49 (K): HA 4.422 4.422 4.468 -0.046 RESID 49 (K): CA 54.805 54.805 55.597 -0.792 RESID 49 (K): CB 33.648 33.648 34.141 -0.493 RESID 49 (K): H 7.460 7.460 7.990 -0.530 RESID 50 (L): N 119.786 119.786 123.231 -3.445 RESID 50 (L): HA 4.399 4.399 4.347 0.052 RESID 50 (L): CA 52.928 52.928 53.564 -0.636 RESID 50 (L): CB 40.954 40.954 41.757 -0.803 RESID 50 (L): H 7.215 7.215 7.378 -0.163 RESID 51 (P): HA 4.476 4.476 4.543 -0.067 RESID 51 (P): CA 62.272 62.272 62.336 -0.064 RESID 51 (P): CB 31.454 31.454 32.200 -0.746 RESID 52 (E): N 126.400 126.400 120.846 5.554 RESID 52 (E): HA 4.100 4.100 4.195 -0.095 RESID 52 (E): CA 58.115 58.115 57.140 0.975 RESID 52 (E): CB 29.336 29.336 27.588 1.748 RESID 52 (E): H 8.935 8.935 8.710 0.225 RESID 53 (G): N 113.671 113.671 107.713 5.958 RESID 53 (G): CA 44.846 44.846 45.562 -0.716 RESID 53 (G): H 8.948 8.948 7.844 1.104 RESID 54 (T): N 118.129 118.129 116.704 1.425 RESID 54 (T): HA 4.161 4.161 4.343 -0.182 RESID 54 (T): CA 63.707 63.707 62.383 1.324 RESID 54 (T): CB 68.784 68.784 69.528 -0.744 RESID 54 (T): H 7.696 7.696 7.584 0.112 RESID 55 (K): N 129.892 129.892 121.148 8.744 RESID 55 (K): HA 4.375 4.375 4.086 0.289 RESID 55 (K): CA 55.835 55.835 56.841 -1.006 RESID 55 (K): CB 33.448 33.448 32.162 1.286 RESID 55 (K): H 8.757 8.757 8.448 0.309 RESID 56 (M): N 125.391 125.391 123.329 2.062 RESID 56 (M): HA 5.258 5.258 4.319 0.939 RESID 56 (M): CA 54.436 54.436 57.079 -2.643 RESID 56 (M): CB 34.394 34.394 33.164 1.230 RESID 56 (M): H 8.512 8.512 8.516 -0.004 RESID 57 (T): N 124.711 124.711 120.077 4.634 RESID 57 (T): HA 4.390 4.390 4.637 -0.247 RESID 57 (T): CA 61.942 61.942 60.679 1.262 RESID 57 (T): CB 70.952 70.952 70.648 0.304 RESID 57 (T): H 8.830 8.830 8.090 0.740 RESID 58 (K): N 126.113 126.113 120.397 5.716 RESID 58 (K): HA 5.282 5.282 4.727 0.555 RESID 58 (K): CA 54.501 54.501 57.171 -2.670 RESID 58 (K): CB 35.417 35.417 34.326 1.091 RESID 58 (K): H 8.739 8.739 8.512 0.227 RESID 59 (Y): N 127.472 127.472 122.903 4.569 RESID 59 (Y): HA 5.626 5.626 4.751 0.875 RESID 59 (Y): CA 51.825 51.825 56.488 -4.663 RESID 59 (Y): CB 40.685 40.685 39.950 0.735 RESID 59 (Y): H 9.524 9.524 9.156 0.368 RESID 60 (H): N 123.656 123.656 114.988 8.668 RESID 60 (H): HA 4.384 4.384 4.923 -0.539 RESID 60 (H): CA 55.467 55.467 53.447 2.019 RESID 60 (H): CB 30.819 30.819 32.059 -1.240 RESID 60 (H): H 9.284 9.284 7.712 1.572 RESID 61 (V): N 112.397 112.397 115.038 -2.641 RESID 61 (V): HA 4.737 4.737 4.719 0.018 RESID 61 (V): CA 58.079 58.079 59.435 -1.356 RESID 61 (V): CB 33.885 33.885 35.589 -1.704 RESID 61 (V): H 6.262 6.262 7.780 -1.518 RESID 62 (E): HA 4.041 4.041 4.591 -0.550 RESID 62 (E): CA 56.328 56.328 54.896 1.432 RESID 62 (E): CB 29.752 29.752 28.287 1.465 RESID 63 (F): N 111.215 111.215 117.942 -6.727 RESID 63 (F): HA 4.571 4.571 4.759 -0.188 RESID 63 (F): CA 57.709 57.709 56.648 1.062 RESID 63 (F): CB 37.605 37.605 40.537 -2.932 RESID 63 (F): H 6.419 6.419 7.186 -0.767 RESID 64 (L): N 119.701 119.701 118.005 1.696 RESID 64 (L): HA 4.695 4.695 4.097 0.598 RESID 64 (L): CA 53.812 53.812 56.924 -3.112 RESID 64 (L): CB 44.338 44.338 41.098 3.240 RESID 64 (L): H 6.396 6.396 8.684 -2.288 RESID 65 (G): N 108.957 108.957 104.789 4.168 RESID 65 (G): CA 43.178 43.178 43.346 -0.168 RESID 65 (G): H 8.084 8.084 7.759 0.325 RESID 66 (P): HA 4.411 4.411 4.331 0.080 RESID 66 (P): CA 64.995 64.995 64.634 0.361 RESID 66 (P): CB 31.791 31.791 32.125 -0.334 RESID 67 (L): N 114.479 114.479 118.815 -4.336 RESID 67 (L): HA 5.467 5.467 4.594 0.873 RESID 67 (L): CA 52.893 52.893 54.267 -1.374 RESID 67 (L): CB 40.438 40.438 40.768 -0.330 RESID 67 (L): H 7.484 7.484 7.783 -0.299 RESID 68 (G): N 108.957 108.957 109.860 -0.903 RESID 68 (G): CA 49.507 49.507 47.376 2.131 RESID 68 (G): H 7.659 7.659 8.028 -0.369 RESID 69 (K): N 124.459 124.459 120.150 4.309 RESID 69 (K): HA 4.046 4.046 4.314 -0.268 RESID 69 (K): CA 61.036 61.036 56.835 4.201 RESID 69 (K): CB 31.592 31.592 32.015 -0.423 RESID 69 (K): H 9.149 9.149 8.392 0.757 RESID 70 (D): N 122.631 122.631 120.398 2.233 RESID 70 (D): HA 4.715 4.715 4.825 -0.110 RESID 70 (D): CA 57.895 57.895 55.713 2.182 RESID 70 (D): CB 42.157 42.157 42.035 0.122 RESID 70 (D): H 8.519 8.519 7.986 0.533 RESID 71 (L): N 119.276 119.276 121.578 -2.302 RESID 71 (L): HA 4.237 4.237 3.700 0.537 RESID 71 (L): CA 57.277 57.277 58.411 -1.135 RESID 71 (L): CB 43.077 43.077 41.565 1.512 RESID 71 (L): H 9.421 9.421 8.425 0.996 RESID 72 (T): N 119.204 119.204 110.978 8.226 RESID 72 (T): HA 4.033 4.033 2.229 1.804 RESID 72 (T): CA 67.403 67.403 65.023 2.380 RESID 72 (T): CB 68.170 68.170 67.849 0.321 RESID 72 (T): H 7.762 7.762 7.546 0.216 RESID 73 (Q): N 125.845 125.845 121.416 4.429 RESID 73 (Q): HA 3.663 3.663 3.675 -0.012 RESID 73 (Q): CA 59.403 59.403 58.436 0.967 RESID 73 (Q): CB 25.559 25.559 28.128 -2.569 RESID 73 (Q): H 7.822 7.822 7.401 0.421 RESID 74 (A): N 123.013 123.013 121.564 1.449 RESID 74 (A): HA 4.133 4.133 4.086 0.047 RESID 74 (A): CA 54.904 54.904 54.902 0.002 RESID 74 (A): CB 19.150 19.150 18.592 0.558 RESID 74 (A): H 8.966 8.966 7.964 1.002 RESID 75 (W): N 120.717 120.717 119.909 0.808 RESID 75 (W): HA 4.899 4.899 4.306 0.593 RESID 75 (W): CA 59.072 59.072 60.276 -1.204 RESID 75 (W): CB 29.591 29.591 29.781 -0.190 RESID 75 (W): H 8.932 8.932 8.109 0.823 RESID 76 (A): N 119.394 119.394 121.330 -1.936 RESID 76 (A): HA 3.975 3.975 3.965 0.010 RESID 76 (A): CA 54.878 54.878 55.156 -0.278 RESID 76 (A): CB 20.165 20.165 18.062 2.103 RESID 76 (A): H 7.650 7.650 7.900 -0.250 RESID 77 (V): N 119.658 119.658 119.523 0.135 RESID 77 (V): HA 3.224 3.224 3.514 -0.290 RESID 77 (V): CA 66.908 66.908 66.299 0.608 RESID 77 (V): CB 30.117 30.117 31.443 -1.326 RESID 77 (V): H 8.074 8.074 7.466 0.608 RESID 78 (A): N 121.951 121.951 122.568 -0.617 RESID 78 (A): HA 4.024 4.024 4.083 -0.059 RESID 78 (A): CA 54.841 54.841 55.233 -0.391 RESID 78 (A): CB 17.499 17.499 18.067 -0.568 RESID 78 (A): H 8.421 8.421 7.563 0.858 RESID 79 (I): N 118.384 118.384 118.504 -0.120 RESID 79 (I): HA 3.616 3.616 3.484 0.132 RESID 79 (I): CA 63.984 63.984 64.623 -0.639 RESID 79 (I): CB 38.196 38.196 37.634 0.562 RESID 79 (I): H 8.122 8.122 8.308 -0.186 RESID 80 (A): N 124.708 124.708 121.579 3.129 RESID 80 (A): HA 3.978 3.978 4.088 -0.110 RESID 80 (A): CA 54.915 54.915 54.703 0.212 RESID 80 (A): CB 18.105 18.105 18.871 -0.766 RESID 80 (A): H 8.694 8.694 7.816 0.878 RESID 81 (L): N 114.303 114.303 117.030 -2.727 RESID 81 (L): HA 4.380 4.380 4.354 0.026 RESID 81 (L): CA 54.582 54.582 55.429 -0.847 RESID 81 (L): CB 43.212 43.212 42.721 0.491 RESID 81 (L): H 8.469 8.469 7.785 0.684 RESID 82 (G): N 112.196 112.196 108.039 4.157 RESID 82 (G): CA 46.958 46.958 45.349 1.609 RESID 82 (G): H 7.955 7.955 8.042 -0.087 RESID 83 (V): N 109.426 109.426 113.436 -4.010 RESID 83 (V): HA 4.921 4.921 4.455 0.466 RESID 83 (V): CA 59.182 59.182 60.181 -1.000 RESID 83 (V): CB 31.441 31.441 32.642 -1.201 RESID 83 (V): H 8.267 8.267 7.793 0.474 RESID 84 (E): N 127.081 127.081 122.161 4.920 RESID 84 (E): HA 3.584 3.584 3.612 -0.028 RESID 84 (E): CA 61.356 61.356 60.526 0.830 RESID 84 (E): CB 28.970 28.970 28.252 0.718 RESID 84 (E): H 10.566 10.566 8.454 2.112 RESID 85 (D): N 117.467 117.467 118.423 -0.956 RESID 85 (D): HA 4.587 4.587 4.419 0.168 RESID 85 (D): CA 56.279 56.279 57.385 -1.106 RESID 85 (D): CB 39.732 39.732 40.196 -0.464 RESID 85 (D): H 8.946 8.946 8.771 0.175 RESID 86 (K): N 119.121 119.121 118.281 0.840 RESID 86 (K): HA 4.419 4.419 4.167 0.252 RESID 86 (K): CA 57.179 57.179 58.116 -0.937 RESID 86 (K): CB 33.426 33.426 32.405 1.021 RESID 86 (K): H 7.745 7.745 7.503 0.242 RESID 87 (I): N 108.193 108.193 110.752 -2.559 RESID 87 (I): HA 4.238 4.238 4.552 -0.314 RESID 87 (I): CA 59.320 59.320 60.344 -1.024 RESID 87 (I): CB 40.000 40.000 38.264 1.736 RESID 87 (I): H 7.343 7.343 7.703 -0.360 RESID 88 (T): N 119.455 119.455 118.560 0.895 RESID 88 (T): HA 4.053 4.053 4.387 -0.334 RESID 88 (T): CA 69.780 69.780 65.839 3.941 RESID 88 (T): CB 68.491 68.491 69.332 -0.841 RESID 88 (T): H 7.746 7.746 8.017 -0.271 RESID 89 (A): N 123.122 123.122 124.034 -0.912 RESID 89 (A): HA 4.600 4.600 4.449 0.151 RESID 89 (A): CA 57.291 57.291 56.622 0.669 RESID 89 (A): CB 15.197 15.197 16.655 -1.458 RESID 89 (A): H 9.125 9.125 7.793 1.332 RESID 90 (P): HA 4.416 4.416 4.328 0.088 RESID 90 (P): CA 65.221 65.221 65.523 -0.302 RESID 90 (P): CB 31.411 31.411 31.377 0.034 RESID 91 (M): N 119.468 119.468 117.659 1.809 RESID 91 (M): HA 4.370 4.370 4.247 0.123 RESID 91 (M): CA 56.901 56.901 59.419 -2.518 RESID 91 (M): CB 30.059 30.059 32.730 -2.671 RESID 91 (M): H 8.176 8.176 7.534 0.642 RESID 92 (F): N 120.720 120.720 117.645 3.075 RESID 92 (F): HA 4.518 4.518 4.292 0.226 RESID 92 (F): CA 63.883 63.883 59.751 4.132 RESID 92 (F): CB 39.324 39.324 38.485 0.839 RESID 92 (F): H 8.650 8.650 8.646 0.004 RESID 93 (E): N 117.705 117.705 119.977 -2.272 RESID 93 (E): HA 4.066 4.066 4.082 -0.016 RESID 93 (E): CA 59.403 59.403 59.715 -0.312 RESID 93 (E): CB 29.642 29.642 29.774 -0.132 RESID 93 (E): H 8.240 8.240 8.592 -0.352 RESID 94 (A): N 123.067 123.067 119.394 3.673 RESID 94 (A): HA 4.451 4.451 4.716 -0.265 RESID 94 (A): CA 53.995 53.995 52.794 1.201 RESID 94 (A): CB 19.003 19.003 19.476 -0.473 RESID 94 (A): H 8.431 8.431 7.848 0.583 RESID 95 (V): N 115.582 115.582 117.330 -1.748 RESID 95 (V): HA 3.722 3.722 3.857 -0.135 RESID 95 (V): CA 65.804 65.804 64.319 1.485 RESID 95 (V): CB 31.739 31.739 32.699 -0.960 RESID 95 (V): H 8.467 8.467 7.508 0.959 RESID 96 (Q): N 113.295 113.295 119.553 -6.258 RESID 96 (Q): HA 4.551 4.551 4.179 0.372 RESID 96 (Q): CA 58.226 58.226 58.107 0.119 RESID 96 (Q): CB 30.679 30.679 29.561 1.118 RESID 96 (Q): H 8.184 8.184 8.350 -0.166 RESID 97 (K): N 118.621 118.621 119.819 -1.198 RESID 97 (K): HA 4.687 4.687 4.131 0.556 RESID 97 (K): CA 57.159 57.159 58.359 -1.200 RESID 97 (K): CB 32.542 32.542 33.037 -0.495 RESID 97 (K): H 8.231 8.231 7.616 0.615 RESID 98 (T): N 110.486 110.486 107.917 2.569 RESID 98 (T): HA 4.285 4.285 4.325 -0.040 RESID 98 (T): CA 62.420 62.420 62.127 0.293 RESID 98 (T): CB 68.343 68.343 70.019 -1.676 RESID 98 (T): H 8.612 8.612 7.989 0.623 RESID 99 (Q): N 115.751 115.751 115.915 -0.164 RESID 99 (Q): HA 4.185 4.185 3.979 0.206 RESID 99 (Q): CA 56.986 56.986 57.070 -0.084 RESID 99 (Q): CB 25.623 25.623 26.341 -0.718 RESID 99 (Q): H 6.979 6.979 8.127 -1.148 RESID 100 (T): N 108.660 108.660 114.298 -5.638 RESID 100 (T): HA 4.350 4.350 4.169 0.181 RESID 100 (T): CA 61.035 61.035 64.334 -3.299 RESID 100 (T): CB 68.306 68.306 69.422 -1.116 RESID 100 (T): H 8.362 8.362 7.950 0.412 RESID 101 (V): N 121.417 121.417 122.765 -1.348 RESID 101 (V): HA 4.193 4.193 3.759 0.434 RESID 101 (V): CA 61.967 61.967 64.439 -2.472 RESID 101 (V): CB 31.349 31.349 31.592 -0.243 RESID 101 (V): H 7.376 7.376 7.975 -0.599 RESID 102 (Q): N 127.472 127.472 125.448 2.024 RESID 102 (Q): HA 4.564 4.564 4.621 -0.057 RESID 102 (Q): CA 55.116 55.116 55.836 -0.720 RESID 102 (Q): CB 30.768 30.768 32.185 -1.417 RESID 102 (Q): H 9.583 9.583 8.548 1.035 RESID 103 (S): N 116.698 116.698 113.652 3.046 RESID 103 (S): HA 4.883 4.883 4.702 0.181 RESID 103 (S): CA 56.423 56.423 55.596 0.827 RESID 103 (S): CB 66.834 66.834 64.219 2.615 RESID 103 (S): H 8.539 8.539 8.539 -0.000 RESID 104 (V): N 120.375 120.375 123.228 -2.853 RESID 104 (V): HA 3.740 3.740 3.778 -0.038 RESID 104 (V): CA 65.756 65.756 66.422 -0.666 RESID 104 (V): CB 30.929 30.929 31.226 -0.297 RESID 104 (V): H 8.929 8.929 9.002 -0.073 RESID 105 (A): N 125.255 125.255 120.300 4.955 RESID 105 (A): HA 4.000 4.000 3.924 0.076 RESID 105 (A): CA 54.906 54.906 54.702 0.204 RESID 105 (A): CB 18.053 18.053 18.325 -0.272 RESID 105 (A): H 8.099 8.099 8.474 -0.375 RESID 106 (D): N 118.317 118.317 116.724 1.593 RESID 106 (D): HA 4.375 4.375 4.686 -0.311 RESID 106 (D): CA 56.664 56.664 55.896 0.768 RESID 106 (D): CB 42.767 42.767 41.937 0.830 RESID 106 (D): H 7.603 7.603 8.057 -0.454 RESID 107 (I): N 120.210 120.210 120.457 -0.247 RESID 107 (I): HA 3.331 3.331 4.087 -0.756 RESID 107 (I): CA 65.609 65.609 64.348 1.261 RESID 107 (I): CB 37.890 37.890 38.225 -0.335 RESID 107 (I): H 7.342 7.342 7.634 -0.292 RESID 108 (R): N 119.234 119.234 119.249 -0.015 RESID 108 (R): HA 2.797 2.797 3.307 -0.510 RESID 108 (R): CA 58.656 58.656 59.427 -0.771 RESID 108 (R): CB 29.842 29.842 28.870 0.972 RESID 108 (R): H 6.677 6.677 8.539 -1.862 RESID 109 (K): N 117.662 117.662 120.505 -2.843 RESID 109 (K): HA 3.846 3.846 4.002 -0.156 RESID 109 (K): CA 59.219 59.219 59.494 -0.275 RESID 109 (K): CB 31.974 31.974 32.116 -0.142 RESID 109 (K): H 7.164 7.164 7.702 -0.538 RESID 110 (V): N 118.257 118.257 119.159 -0.902 RESID 110 (V): HA 3.641 3.641 3.746 -0.105 RESID 110 (V): CA 66.062 66.062 66.419 -0.357 RESID 110 (V): CB 31.224 31.224 31.572 -0.348 RESID 110 (V): H 7.269 7.269 7.538 -0.269 RESID 111 (F): N 118.699 118.699 119.163 -0.464 RESID 111 (F): HA 3.910 3.910 4.134 -0.224 RESID 111 (F): CA 61.480 61.480 62.858 -1.378 RESID 111 (F): CB 38.423 38.423 38.600 -0.177 RESID 111 (F): H 7.411 7.411 7.922 -0.511 RESID 112 (V): N 121.527 121.527 119.272 2.255 RESID 112 (V): HA 4.611 4.611 4.053 0.558 RESID 112 (V): CA 64.719 64.719 65.526 -0.807 RESID 112 (V): CB 31.371 31.371 31.560 -0.189 RESID 112 (V): H 8.424 8.424 7.657 0.767 RESID 113 (D): N 124.032 124.032 119.777 4.255 RESID 113 (D): HA 4.447 4.447 4.540 -0.093 RESID 113 (D): CA 56.678 56.678 56.480 0.198 RESID 113 (D): CB 39.280 39.280 40.655 -1.375 RESID 113 (D): H 9.048 9.048 8.431 0.617 RESID 114 (A): N 121.399 121.399 119.694 1.705 RESID 114 (A): HA 4.467 4.467 4.320 0.147 RESID 114 (A): CA 51.878 51.878 53.047 -1.169 RESID 114 (A): CB 18.613 18.613 19.761 -1.148 RESID 114 (A): H 7.505 7.505 8.002 -0.497 RESID 115 (G): N 105.755 105.755 105.511 0.244 RESID 115 (G): CA 45.103 45.103 44.440 0.663 RESID 115 (G): H 7.895 7.895 7.387 0.508 RESID 116 (V): N 124.542 124.542 119.967 4.575 RESID 116 (V): HA 4.020 4.020 4.266 -0.246 RESID 116 (V): CA 61.601 61.601 60.982 0.619 RESID 116 (V): CB 31.739 31.739 34.371 -2.632 RESID 116 (V): H 8.095 8.095 7.798 0.297 RESID 117 (K): N 128.363 128.363 127.827 0.536 RESID 117 (K): HA 4.183 4.183 4.187 -0.004 RESID 117 (K): CA 57.085 57.085 57.186 -0.101 RESID 117 (K): CB 31.812 31.812 33.234 -1.422 RESID 117 (K): H 9.102 9.102 8.967 0.135 RESID 118 (G): N 116.049 116.049 113.206 2.843 RESID 118 (G): CA 47.668 47.668 46.702 0.966 RESID 118 (G): H 9.300 9.300 8.759 0.541 RESID 119 (E): N 118.512 118.512 119.967 -1.455 RESID 119 (E): HA 4.226 4.226 4.142 0.084 RESID 119 (E): CA 59.523 59.523 59.231 0.292 RESID 119 (E): CB 28.813 28.813 29.275 -0.462 RESID 119 (E): H 9.501 9.501 8.835 0.666 RESID 120 (D): N 121.262 121.262 120.832 0.430 RESID 120 (D): HA 4.579 4.579 4.512 0.067 RESID 120 (D): CA 56.559 56.559 57.079 -0.520 RESID 120 (D): CB 39.632 39.632 41.332 -1.700 RESID 120 (D): H 7.088 7.088 7.571 -0.483 RESID 121 (Y): N 123.619 123.619 121.672 1.947 RESID 121 (Y): HA 3.722 3.722 4.033 -0.311 RESID 121 (Y): CA 62.151 62.151 62.013 0.138 RESID 121 (Y): CB 38.002 38.002 38.364 -0.361 RESID 121 (Y): H 7.986 7.986 8.460 -0.474 RESID 122 (D): N 119.702 119.702 118.482 1.220 RESID 122 (D): HA 4.254 4.254 4.464 -0.210 RESID 122 (D): CA 57.122 57.122 56.894 0.228 RESID 122 (D): CB 39.611 39.611 40.803 -1.192 RESID 122 (D): H 8.812 8.812 8.272 0.540 RESID 123 (A): N 121.138 121.138 121.662 -0.524 RESID 123 (A): HA 4.226 4.226 4.273 -0.047 RESID 123 (A): CA 54.230 54.230 54.764 -0.534 RESID 123 (A): CB 18.126 18.126 18.673 -0.547 RESID 123 (A): H 7.696 7.696 7.666 0.030 RESID 124 (A): N 120.299 120.299 122.142 -1.843 RESID 124 (A): HA 4.106 4.106 4.078 0.028 RESID 124 (A): CA 54.326 54.326 54.762 -0.436 RESID 124 (A): CB 18.565 18.565 18.143 0.422 RESID 124 (A): H 7.935 7.935 8.384 -0.449 RESID 125 (W): N 121.357 121.357 120.935 0.422 RESID 125 (W): HA 3.476 3.476 4.129 -0.653 RESID 125 (W): CA 61.463 61.463 61.009 0.454 RESID 125 (W): CB 28.377 28.377 29.601 -1.224 RESID 125 (W): H 8.948 8.948 8.466 0.482 RESID 126 (N): N 110.817 110.817 111.607 -0.790 RESID 126 (N): HA 4.843 4.843 4.649 0.194 RESID 126 (N): CA 52.522 52.522 52.785 -0.263 RESID 126 (N): CB 40.070 40.070 38.628 1.442 RESID 126 (N): H 7.024 7.024 7.814 -0.790 RESID 127 (S): N 116.650 116.650 116.182 0.468 RESID 127 (S): HA 4.472 4.472 4.494 -0.022 RESID 127 (S): CA 58.535 58.535 57.523 1.012 RESID 127 (S): CB 65.513 65.513 64.924 0.590 RESID 127 (S): H 7.831 7.831 7.748 0.083 RESID 128 (F): HA 4.278 4.278 4.255 0.023 RESID 128 (F): CA 61.055 61.055 61.033 0.022 RESID 128 (F): CB 38.368 38.368 39.261 -0.893 RESID 129 (V): N 120.058 120.058 118.736 1.322 RESID 129 (V): HA 3.714 3.714 3.605 0.109 RESID 129 (V): CA 65.672 65.672 66.724 -1.052 RESID 129 (V): CB 31.778 31.778 31.462 0.317 RESID 129 (V): H 8.340 8.340 7.628 0.712 RESID 130 (V): N 122.552 122.552 119.298 3.254 RESID 130 (V): HA 3.511 3.511 3.549 -0.038 RESID 130 (V): CA 66.834 66.834 67.124 -0.290 RESID 130 (V): CB 31.224 31.224 31.216 0.008 RESID 130 (V): H 7.163 7.163 7.580 -0.417 RESID 131 (K): N 122.079 122.079 119.285 2.794 RESID 131 (K): HA 3.756 3.756 3.728 0.028 RESID 131 (K): CA 59.734 59.734 59.501 0.233 RESID 131 (K): CB 31.518 31.518 31.448 0.070 RESID 131 (K): H 7.852 7.852 7.526 0.326 RESID 132 (S): N 115.836 115.836 115.256 0.580 RESID 132 (S): HA 4.155 4.155 4.158 -0.003 RESID 132 (S): CA 61.022 61.022 61.144 -0.122 RESID 132 (S): CB 62.309 62.309 63.220 -0.911 RESID 132 (S): H 8.258 8.258 8.228 0.030 RESID 133 (L): N 124.754 124.754 123.093 1.661 RESID 133 (L): HA 4.197 4.197 3.943 0.254 RESID 133 (L): CA 57.564 57.564 57.939 -0.375 RESID 133 (L): CB 44.161 44.161 42.180 1.981 RESID 133 (L): H 8.140 8.140 8.192 -0.052 RESID 134 (V): N 123.461 123.461 118.383 5.078 RESID 134 (V): HA 3.281 3.281 3.653 -0.372 RESID 134 (V): CA 68.857 68.857 66.726 2.131 RESID 134 (V): CB 30.856 30.856 31.369 -0.513 RESID 134 (V): H 8.718 8.718 8.484 0.234 RESID 135 (A): N 121.739 121.739 119.089 2.650 RESID 135 (A): HA 4.164 4.164 3.988 0.176 RESID 135 (A): CA 54.929 54.929 54.877 0.052 RESID 135 (A): CB 17.426 17.426 18.003 -0.577 RESID 135 (A): H 7.513 7.513 8.013 -0.500 RESID 136 (Q): N 119.033 119.033 117.970 1.063 RESID 136 (Q): HA 4.076 4.076 4.088 -0.012 RESID 136 (Q): CA 59.109 59.109 58.343 0.766 RESID 136 (Q): CB 29.085 29.085 28.711 0.374 RESID 136 (Q): H 8.473 8.473 7.867 0.606 RESID 137 (Q): N 119.734 119.734 118.170 1.564 RESID 137 (Q): HA 3.512 3.512 4.378 -0.866 RESID 137 (Q): CA 59.882 59.882 58.171 1.711 RESID 137 (Q): CB 30.843 30.843 28.759 2.084 RESID 137 (Q): H 7.995 7.995 7.814 0.181 RESID 138 (E): N 121.309 121.309 121.202 0.107 RESID 138 (E): HA 3.935 3.935 3.981 -0.046 RESID 138 (E): CA 58.977 58.977 59.652 -0.675 RESID 138 (E): CB 28.965 28.965 29.398 -0.433 RESID 138 (E): H 8.291 8.291 8.411 -0.120 RESID 139 (K): N 122.121 122.121 117.523 4.598 RESID 139 (K): HA 4.117 4.117 4.095 0.022 RESID 139 (K): CA 58.924 58.924 58.286 0.638 RESID 139 (K): CB 32.592 32.592 32.577 0.015 RESID 139 (K): H 8.603 8.603 7.887 0.716 RESID 140 (A): N 120.286 120.286 117.331 2.955 RESID 140 (A): HA 4.410 4.410 4.632 -0.222 RESID 140 (A): CA 55.063 55.063 52.548 2.515 RESID 140 (A): CB 18.446 18.446 20.601 -2.155 RESID 140 (A): H 8.140 8.140 7.673 0.467 RESID 141 (A): N 116.994 116.994 119.386 -2.392 RESID 141 (A): HA 3.648 3.648 4.229 -0.581 RESID 141 (A): CA 54.515 54.515 52.944 1.571 RESID 141 (A): CB 18.001 18.001 21.081 -3.080 RESID 141 (A): H 7.251 7.251 8.126 -0.875 RESID 142 (A): N 121.272 121.272 119.034 2.238 RESID 142 (A): HA 4.184 4.184 4.407 -0.223 RESID 142 (A): CA 54.657 54.657 52.144 2.513 RESID 142 (A): CB 18.217 18.217 18.882 -0.665 RESID 142 (A): H 7.940 7.940 8.102 -0.162 RESID 143 (D): N 121.599 121.599 120.116 1.483 RESID 143 (D): HA 4.336 4.336 4.444 -0.108 RESID 143 (D): CA 56.975 56.975 56.416 0.559 RESID 143 (D): CB 40.035 40.035 41.532 -1.497 RESID 143 (D): H 9.272 9.272 8.401 0.871 RESID 144 (L): HA 4.111 4.111 4.880 -0.769 RESID 144 (L): CA 54.547 54.547 54.587 -0.040 RESID 144 (L): CB 41.055 41.055 41.583 -0.528 RESID 145 (Q): N 116.940 116.940 117.845 -0.905 RESID 145 (Q): HA 3.752 3.752 4.380 -0.628 RESID 145 (Q): CA 55.823 55.823 55.741 0.082 RESID 145 (Q): CB 26.132 26.132 28.740 -2.608 RESID 145 (Q): H 7.750 7.750 8.131 -0.381 RESID 146 (L): N 119.399 119.399 123.221 -3.822 RESID 146 (L): HA 3.886 3.886 4.342 -0.456 RESID 146 (L): CA 56.313 56.313 55.749 0.564 RESID 146 (L): CB 43.142 43.142 42.603 0.539 RESID 146 (L): H 7.516 7.516 7.763 -0.247 RESID 147 (Q): N 123.118 123.118 116.072 7.046 RESID 147 (Q): HA 4.147 4.147 3.841 0.306 RESID 147 (Q): CA 54.867 54.867 56.277 -1.410 RESID 147 (Q): CB 30.525 30.525 27.256 3.269 RESID 147 (Q): H 8.895 8.895 8.151 0.744 RESID 148 (G): N 106.555 106.555 105.873 0.682 RESID 148 (G): CA 45.104 45.104 44.972 0.132 RESID 148 (G): H 7.275 7.275 7.816 -0.541 RESID 149 (V): N 110.030 110.030 116.547 -6.517 RESID 149 (V): HA 4.471 4.471 4.675 -0.204 RESID 149 (V): CA 57.637 57.637 58.673 -1.036 RESID 149 (V): CB 34.682 34.682 32.720 1.962 RESID 149 (V): H 8.267 8.267 8.381 -0.114 RESID 150 (P): HA 4.810 4.810 4.990 -0.180 RESID 150 (P): CA 62.144 62.144 62.386 -0.242 RESID 150 (P): CB 34.926 34.926 32.888 2.038 RESID 151 (A): N 123.567 123.567 121.485 2.082 RESID 151 (A): HA 4.885 4.885 4.717 0.168 RESID 151 (A): CA 51.625 51.625 51.406 0.219 RESID 151 (A): CB 24.847 24.847 22.906 1.941 RESID 151 (A): H 8.249 8.249 8.964 -0.715 RESID 152 (M): N 121.866 121.866 123.167 -1.301 RESID 152 (M): HA 5.724 5.724 5.268 0.456 RESID 152 (M): CA 55.487 55.487 54.322 1.165 RESID 152 (M): CB 36.830 36.830 34.998 1.833 RESID 152 (M): H 8.610 8.610 8.705 -0.095 RESID 153 (Y): N 124.782 124.782 126.119 -1.337 RESID 153 (Y): HA 5.754 5.754 5.367 0.387 RESID 153 (Y): CA 56.208 56.208 57.913 -1.705 RESID 153 (Y): CB 42.990 42.990 39.885 3.105 RESID 153 (Y): H 9.685 9.685 9.310 0.375 RESID 154 (V): N 121.914 121.914 120.807 1.107 RESID 154 (V): CB 34.660 34.660 35.312 -0.652 RESID 154 (V): H 9.441 9.441 8.827 0.614 RESID 155 (N): HA 4.739 4.739 4.328 0.411 RESID 155 (N): CA 54.473 54.473 54.429 0.044 RESID 155 (N): CB 37.154 37.154 38.246 -1.092 RESID 156 (G): N 106.059 106.059 102.623 3.436 RESID 156 (G): CA 46.186 46.186 45.831 0.355 RESID 156 (G): H 9.354 9.354 8.662 0.692 RESID 157 (K): N 114.357 114.357 115.385 -1.028 RESID 157 (K): HA 4.552 4.552 4.471 0.081 RESID 157 (K): CA 56.755 56.755 55.866 0.889 RESID 157 (K): CB 36.788 36.788 34.748 2.040 RESID 157 (K): H 7.877 7.877 8.006 -0.129 RESID 158 (Y): N 117.900 117.900 119.827 -1.927 RESID 158 (Y): HA 5.864 5.864 5.603 0.261 RESID 158 (Y): CA 54.856 54.856 56.299 -1.443 RESID 158 (Y): CB 42.879 42.879 42.467 0.412 RESID 158 (Y): H 7.876 7.876 8.444 -0.568 RESID 159 (Q): N 125.094 125.094 120.068 5.026 RESID 159 (Q): HA 4.753 4.753 5.156 -0.403 RESID 159 (Q): CA 53.406 53.406 53.877 -0.471 RESID 159 (Q): CB 31.849 31.849 33.440 -1.591 RESID 159 (Q): H 9.701 9.701 9.123 0.578 RESID 160 (L): N 131.941 131.941 124.938 7.003 RESID 160 (L): HA 4.011 4.011 4.245 -0.234 RESID 160 (L): CA 53.995 53.995 55.418 -1.423 RESID 160 (L): CB 40.075 40.075 41.426 -1.351 RESID 160 (L): H 8.551 8.551 8.485 0.066 RESID 161 (N): N 118.639 118.639 121.681 -3.042 RESID 161 (N): HA 5.496 5.496 5.237 0.259 RESID 161 (N): CA 49.769 49.769 49.970 -0.201 RESID 161 (N): CB 38.911 38.911 39.452 -0.541 RESID 161 (N): H 8.285 8.285 8.553 -0.268 RESID 162 (P): HA 4.789 4.789 4.844 -0.055 RESID 162 (P): CA 64.774 64.774 65.112 -0.339 RESID 162 (P): CB 32.178 32.178 32.546 -0.368 RESID 163 (Q): N 116.006 116.006 116.381 -0.375 RESID 163 (Q): HA 4.226 4.226 4.214 0.012 RESID 163 (Q): CA 57.966 57.966 57.199 0.767 RESID 163 (Q): CB 27.976 27.976 28.289 -0.313 RESID 163 (Q): H 8.086 8.086 8.362 -0.276 RESID 164 (G): N 107.393 107.393 105.654 1.739 RESID 164 (G): CA 44.603 44.603 44.485 0.118 RESID 164 (G): H 8.030 8.030 7.855 0.175 RESID 165 (M): N 119.802 119.802 119.666 0.136 RESID 165 (M): HA 4.636 4.636 4.762 -0.126 RESID 165 (M): CA 54.567 54.567 55.090 -0.523 RESID 165 (M): CB 34.464 34.464 35.521 -1.057 RESID 165 (M): H 7.451 7.451 7.961 -0.510 RESID 166 (D): N 121.681 121.681 121.285 0.396 RESID 166 (D): HA 4.633 4.633 4.587 0.046 RESID 166 (D): CA 54.181 54.181 55.129 -0.948 RESID 166 (D): CB 40.653 40.653 40.880 -0.227 RESID 166 (D): H 8.694 8.694 9.004 -0.310 RESID 167 (T): N 112.609 112.609 116.781 -4.172 RESID 167 (T): HA 4.224 4.224 4.711 -0.487 RESID 167 (T): CA 60.340 60.340 61.158 -0.818 RESID 167 (T): CB 68.416 68.416 69.189 -0.773 RESID 167 (T): H 7.860 7.860 8.189 -0.329 RESID 168 (S): N 118.936 118.936 117.192 1.744 RESID 168 (S): HA 4.158 4.158 4.496 -0.338 RESID 168 (S): CA 60.874 60.874 60.031 0.843 RESID 168 (S): CB 63.123 63.123 63.776 -0.653 RESID 168 (S): H 8.739 8.739 8.605 0.134 RESID 169 (N): N 117.875 117.875 116.967 0.908 RESID 169 (N): HA 4.773 4.773 4.866 -0.093 RESID 169 (N): CA 52.348 52.348 53.011 -0.663 RESID 169 (N): CB 40.692 40.692 39.562 1.130 RESID 169 (N): H 7.341 7.341 8.197 -0.856 RESID 170 (M): N 123.431 123.431 117.231 6.200 RESID 170 (M): HA 4.600 4.600 4.035 0.565 RESID 170 (M): CA 57.233 57.233 58.918 -1.685 RESID 170 (M): CB 32.751 32.751 30.326 2.425 RESID 170 (M): H 9.186 9.186 8.368 0.818 RESID 171 (D): N 120.825 120.825 119.902 0.923 RESID 171 (D): HA 4.493 4.493 4.441 0.052 RESID 171 (D): CA 57.506 57.506 57.578 -0.072 RESID 171 (D): CB 39.788 39.788 41.474 -1.686 RESID 171 (D): H 8.232 8.232 8.208 0.024 RESID 172 (V): N 122.666 122.666 118.964 3.702 RESID 172 (V): HA 3.778 3.778 3.679 0.099 RESID 172 (V): CA 65.539 65.539 65.530 0.009 RESID 172 (V): CB 31.855 31.855 31.812 0.043 RESID 172 (V): H 7.872 7.872 7.806 0.066 RESID 173 (F): N 121.872 121.872 121.462 0.410 RESID 173 (F): HA 4.380 4.380 4.354 0.026 RESID 173 (F): CA 61.464 61.464 61.216 0.248 RESID 173 (F): CB 39.274 39.274 39.077 0.197 RESID 173 (F): H 8.250 8.250 7.669 0.581 RESID 174 (V): N 117.535 117.535 118.870 -1.335 RESID 174 (V): HA 3.043 3.043 3.093 -0.050 RESID 174 (V): CA 66.903 66.903 66.126 0.777 RESID 174 (V): CB 31.371 31.371 31.160 0.211 RESID 174 (V): H 8.138 8.138 7.699 0.439 RESID 175 (A): N 121.129 121.129 122.435 -1.306 RESID 175 (A): HA 4.126 4.126 3.887 0.239 RESID 175 (A): CA 54.768 54.768 55.109 -0.341 RESID 175 (A): CB 18.015 18.015 18.370 -0.355 RESID 175 (A): H 7.396 7.396 8.125 -0.729 RESID 176 (Q): N 120.043 120.043 117.470 2.573 RESID 176 (Q): HA 4.079 4.079 4.019 0.060 RESID 176 (Q): CA 58.962 58.962 58.312 0.650 RESID 176 (Q): CB 28.049 28.049 29.116 -1.067 RESID 176 (Q): H 8.721 8.721 7.737 0.984 RESID 177 (Y): N 127.981 127.981 123.029 4.952 RESID 177 (Y): HA 3.591 3.591 3.895 -0.304 RESID 177 (Y): CA 61.562 61.562 61.513 0.049 RESID 177 (Y): CB 37.978 37.978 37.923 0.055 RESID 177 (Y): H 9.002 9.002 8.439 0.563 RESID 178 (A): N 119.796 119.796 119.186 0.610 RESID 178 (A): HA 4.030 4.030 3.970 0.060 RESID 178 (A): CA 55.405 55.405 55.487 -0.082 RESID 178 (A): CB 17.969 17.969 17.898 0.071 RESID 178 (A): H 8.392 8.392 8.253 0.139 RESID 179 (D): N 117.823 117.823 117.227 0.596 RESID 179 (D): HA 4.419 4.419 4.308 0.111 RESID 179 (D): CA 57.296 57.296 57.338 -0.042 RESID 179 (D): CB 41.803 41.803 40.725 1.078 RESID 179 (D): H 8.379 8.379 7.763 0.616 RESID 180 (T): N 117.846 117.846 116.736 1.110 RESID 180 (T): HA 4.179 4.179 3.898 0.281 RESID 180 (T): CA 67.378 67.378 66.906 0.472 RESID 180 (T): CB 67.733 67.733 68.454 -0.721 RESID 180 (T): H 8.255 8.255 7.911 0.344 RESID 181 (V): N 120.101 120.101 120.861 -0.760 RESID 181 (V): HA 3.181 3.181 3.514 -0.333 RESID 181 (V): CA 67.780 67.780 66.956 0.824 RESID 181 (V): CB 30.931 30.931 30.965 -0.034 RESID 181 (V): H 7.772 7.772 7.612 0.160 RESID 182 (K): N 119.144 119.144 118.431 0.713 RESID 182 (K): HA 3.630 3.630 3.939 -0.309 RESID 182 (K): CA 60.361 60.361 58.962 1.399 RESID 182 (K): CB 32.280 32.280 31.912 0.368 RESID 182 (K): H 7.758 7.758 7.596 0.162 RESID 183 (Q): N 116.269 116.269 117.365 -1.096 RESID 183 (Q): HA 3.985 3.985 4.043 -0.058 RESID 183 (Q): CA 59.283 59.283 58.357 0.926 RESID 183 (Q): CB 29.323 29.323 28.756 0.567 RESID 183 (Q): H 8.114 8.114 7.643 0.471 RESID 184 (L): N 119.688 119.688 120.321 -0.633 RESID 184 (L): HA 3.635 3.635 3.730 -0.095 RESID 184 (L): CA 57.041 57.041 57.086 -0.045 RESID 184 (L): CB 42.060 42.060 41.705 0.355 RESID 184 (L): H 8.000 8.000 7.553 0.447 RESID 185 (V): N 121.017 121.017 116.928 4.089 RESID 185 (V): HA 3.512 3.512 3.710 -0.198 RESID 185 (V): CA 65.742 65.742 65.302 0.440 RESID 185 (V): CB 31.564 31.564 31.684 -0.120 RESID 185 (V): H 8.494 8.494 7.485 1.009 RESID 186 (E): N 117.535 117.535 115.821 1.714 RESID 186 (E): HA 4.120 4.120 4.371 -0.251 RESID 186 (E): CA 57.159 57.159 56.306 0.853 RESID 186 (E): CB 29.789 29.789 30.184 -0.395 RESID 186 (E): H 7.541 7.541 7.413 0.128 RESID 187 (K): N 121.929 121.929 121.421 0.508 RESID 187 (K): HA 4.126 4.126 4.346 -0.220 RESID 187 (K): CA 57.748 57.748 55.600 2.148 RESID 187 (K): CB 32.718 32.718 31.411 1.307 RESID 187 (K): H 7.358 7.358 7.439 -0.081 N HA C CA CB H RESID 1 (A): 1.092 -0.009 ----- -0.433 1.423 0.218 RESID 2 (Q): 3.380 -0.131 ----- -0.175 -2.596 0.462 RESID 3 (I): 0.462 -0.277 ----- 0.764 -1.147 -0.042 RESID 4 (T): 1.156 -0.007 ----- 0.677 0.678 0.830 RESID 5 (D): 5.966 -0.172 ----- 0.894 0.314 0.142 RESID 6 (G): 5.432 ----- ----- -1.183 ----- -0.083 RESID 7 (K): 1.237 0.149 ----- -0.210 -1.446 0.771 RESID 8 (Q): -0.460 -0.334 ----- 1.762 -3.607 0.729 RESID 9 (Y): -1.356 -0.436 ----- -0.909 -0.044 -0.038 RESID 10 (I): -0.048 0.104 ----- 0.103 0.116 0.207 RESID 11 (T): 10.201 -0.363 ----- 3.222 -2.163 0.955 RESID 12 (L): 6.434 -0.245 ----- 0.942 -0.828 0.560 RESID 13 (D): 0.168 -0.099 ----- -0.212 -0.565 0.044 RESID 14 (K): -0.829 0.105 ----- -1.138 0.275 -0.422 RESID 15 (P): ----- -0.029 ----- -0.007 2.555 ----- RESID 16 (I): ----- 0.153 ----- -1.272 -2.943 ----- RESID 17 (A): 2.602 0.168 ----- -0.956 0.904 -0.193 RESID 18 (G): ----- ----- ----- -0.004 ----- ----- RESID 20 (P): ----- 0.135 ----- 0.578 -0.743 ----- RESID 23 (L): ----- 0.394 ----- -1.233 -0.854 ----- RESID 24 (E): 6.550 0.339 ----- -2.250 0.684 0.785 RESID 25 (F): -2.031 0.855 ----- -1.222 0.799 -0.082 RESID 26 (F): 2.128 -0.329 ----- -0.923 1.860 0.356 RESID 27 (S): -4.309 -0.828 ----- -0.967 -0.888 -1.809 RESID 28 (F): 7.762 0.632 ----- 4.766 0.729 2.514 RESID 29 (Y): -0.074 -0.069 ----- 2.192 2.126 0.896 RESID 30 (C): -0.638 0.293 ----- -3.986 18.096 -0.522 RESID 31 (P): ----- 0.286 ----- 1.154 -0.337 ----- RESID 32 (H): ----- 0.326 ----- -1.495 0.839 ----- RESID 33 (C): -0.422 0.406 ----- 0.269 8.345 1.008 RESID 34 (Y): 2.536 -1.615 ----- -2.285 -0.853 -0.037 RESID 35 (Q): 1.478 -0.325 ----- -0.528 -0.189 -0.510 RESID 36 (F): 4.649 -0.254 ----- 0.764 0.386 0.325 RESID 37 (E): 0.726 0.068 ----- 1.104 -0.619 -0.139 RESID 38 (E): -3.205 0.084 ----- -0.778 -1.843 -0.116 RESID 39 (V): -1.392 -0.197 ----- 0.652 -0.788 -0.769 RESID 40 (L): -3.474 0.062 ----- -1.421 1.243 0.361 RESID 41 (H): -1.141 0.253 ----- -1.624 -0.749 -1.027 RESID 42 (V): 0.496 -0.308 ----- 1.316 -0.257 0.759 RESID 43 (S): -0.101 0.040 ----- -0.500 -0.244 0.253 RESID 44 (D): 2.166 -0.186 ----- 1.299 -0.085 0.483 RESID 45 (N): -0.552 -0.204 ----- 0.972 0.836 0.092 RESID 46 (V): 1.854 -0.244 ----- 1.278 0.318 0.184 RESID 47 (R): -0.800 -0.135 ----- 0.322 0.499 0.963 RESID 48 (Q): -2.742 -0.020 ----- -0.394 0.327 -0.133 RESID 49 (K): 0.661 -0.046 ----- -0.792 -0.493 -0.530 RESID 50 (L): -3.445 0.052 ----- -0.636 -0.803 -0.163 RESID 51 (P): ----- -0.067 ----- -0.064 -0.746 ----- RESID 52 (E): 5.554 -0.095 ----- 0.975 1.748 0.225 RESID 53 (G): 5.958 ----- ----- -0.716 ----- 1.104 RESID 54 (T): 1.425 -0.182 ----- 1.324 -0.744 0.112 RESID 55 (K): 8.744 0.289 ----- -1.006 1.286 0.309 RESID 56 (M): 2.062 0.939 ----- -2.643 1.230 -0.004 RESID 57 (T): 4.634 -0.247 ----- 1.262 0.304 0.740 RESID 58 (K): 5.716 0.555 ----- -2.670 1.091 0.227 RESID 59 (Y): 4.569 0.875 ----- -4.663 0.735 0.368 RESID 60 (H): 8.668 -0.539 ----- 2.019 -1.240 1.572 RESID 61 (V): -2.641 0.018 ----- -1.356 -1.704 -1.518 RESID 62 (E): ----- -0.550 ----- 1.432 1.465 ----- RESID 63 (F): -6.727 -0.188 ----- 1.062 -2.932 -0.767 RESID 64 (L): 1.696 0.598 ----- -3.112 3.240 -2.288 RESID 65 (G): 4.168 ----- ----- -0.168 ----- 0.325 RESID 66 (P): ----- 0.080 ----- 0.361 -0.334 ----- RESID 67 (L): -4.336 0.873 ----- -1.374 -0.330 -0.299 RESID 68 (G): -0.903 ----- ----- 2.131 ----- -0.369 RESID 69 (K): 4.309 -0.268 ----- 4.201 -0.423 0.757 RESID 70 (D): 2.233 -0.110 ----- 2.182 0.122 0.533 RESID 71 (L): -2.302 0.537 ----- -1.135 1.512 0.996 RESID 72 (T): 8.226 1.804 ----- 2.380 0.321 0.216 RESID 73 (Q): 4.429 -0.012 ----- 0.967 -2.569 0.421 RESID 74 (A): 1.449 0.047 ----- 0.002 0.558 1.002 RESID 75 (W): 0.808 0.593 ----- -1.204 -0.190 0.823 RESID 76 (A): -1.936 0.010 ----- -0.278 2.103 -0.250 RESID 77 (V): 0.135 -0.290 ----- 0.608 -1.326 0.608 RESID 78 (A): -0.617 -0.059 ----- -0.391 -0.568 0.858 RESID 79 (I): -0.120 0.132 ----- -0.639 0.562 -0.186 RESID 80 (A): 3.129 -0.110 ----- 0.212 -0.766 0.878 RESID 81 (L): -2.727 0.026 ----- -0.847 0.491 0.684 RESID 82 (G): 4.157 ----- ----- 1.609 ----- -0.087 RESID 83 (V): -4.010 0.466 ----- -1.000 -1.201 0.474 RESID 84 (E): 4.920 -0.028 ----- 0.830 0.718 2.112 RESID 85 (D): -0.956 0.168 ----- -1.106 -0.464 0.175 RESID 86 (K): 0.840 0.252 ----- -0.937 1.021 0.242 RESID 87 (I): -2.559 -0.314 ----- -1.024 1.736 -0.360 RESID 88 (T): 0.895 -0.334 ----- 3.941 -0.841 -0.271 RESID 89 (A): -0.912 0.151 ----- 0.669 -1.458 1.332 RESID 90 (P): ----- 0.088 ----- -0.302 0.034 ----- RESID 91 (M): 1.809 0.123 ----- -2.518 -2.671 0.642 RESID 92 (F): 3.075 0.226 ----- 4.132 0.839 0.004 RESID 93 (E): -2.272 -0.016 ----- -0.312 -0.132 -0.352 RESID 94 (A): 3.673 -0.265 ----- 1.201 -0.473 0.583 RESID 95 (V): -1.748 -0.135 ----- 1.485 -0.960 0.959 RESID 96 (Q): -6.258 0.372 ----- 0.119 1.118 -0.166 RESID 97 (K): -1.198 0.556 ----- -1.200 -0.495 0.615 RESID 98 (T): 2.569 -0.040 ----- 0.293 -1.676 0.623 RESID 99 (Q): -0.164 0.206 ----- -0.084 -0.718 -1.148 RESID 100 (T): -5.638 0.181 ----- -3.299 -1.116 0.412 RESID 101 (V): -1.348 0.434 ----- -2.472 -0.243 -0.599 RESID 102 (Q): 2.024 -0.057 ----- -0.720 -1.417 1.035 RESID 103 (S): 3.046 0.181 ----- 0.827 2.615 -0.000 RESID 104 (V): -2.853 -0.038 ----- -0.666 -0.297 -0.073 RESID 105 (A): 4.955 0.076 ----- 0.204 -0.272 -0.375 RESID 106 (D): 1.593 -0.311 ----- 0.768 0.830 -0.454 RESID 107 (I): -0.247 -0.756 ----- 1.261 -0.335 -0.292 RESID 108 (R): -0.015 -0.510 ----- -0.771 0.972 -1.862 RESID 109 (K): -2.843 -0.156 ----- -0.275 -0.142 -0.538 RESID 110 (V): -0.902 -0.105 ----- -0.357 -0.348 -0.269 RESID 111 (F): -0.464 -0.224 ----- -1.378 -0.177 -0.511 RESID 112 (V): 2.255 0.558 ----- -0.807 -0.189 0.767 RESID 113 (D): 4.255 -0.093 ----- 0.198 -1.375 0.617 RESID 114 (A): 1.705 0.147 ----- -1.169 -1.148 -0.497 RESID 115 (G): 0.244 ----- ----- 0.663 ----- 0.508 RESID 116 (V): 4.575 -0.246 ----- 0.619 -2.632 0.297 RESID 117 (K): 0.536 -0.004 ----- -0.101 -1.422 0.135 RESID 118 (G): 2.843 ----- ----- 0.966 ----- 0.541 RESID 119 (E): -1.455 0.084 ----- 0.292 -0.462 0.666 RESID 120 (D): 0.430 0.067 ----- -0.520 -1.700 -0.483 RESID 121 (Y): 1.947 -0.311 ----- 0.138 -0.361 -0.474 RESID 122 (D): 1.220 -0.210 ----- 0.228 -1.192 0.540 RESID 123 (A): -0.524 -0.047 ----- -0.534 -0.547 0.030 RESID 124 (A): -1.843 0.028 ----- -0.436 0.422 -0.449 RESID 125 (W): 0.422 -0.653 ----- 0.454 -1.224 0.482 RESID 126 (N): -0.790 0.194 ----- -0.263 1.442 -0.790 RESID 127 (S): 0.468 -0.022 ----- 1.012 0.590 0.083 RESID 128 (F): ----- 0.023 ----- 0.022 -0.893 ----- RESID 129 (V): 1.322 0.109 ----- -1.052 0.317 0.712 RESID 130 (V): 3.254 -0.038 ----- -0.290 0.008 -0.417 RESID 131 (K): 2.794 0.028 ----- 0.233 0.070 0.326 RESID 132 (S): 0.580 -0.003 ----- -0.122 -0.911 0.030 RESID 133 (L): 1.661 0.254 ----- -0.375 1.981 -0.052 RESID 134 (V): 5.078 -0.372 ----- 2.131 -0.513 0.234 RESID 135 (A): 2.650 0.176 ----- 0.052 -0.577 -0.500 RESID 136 (Q): 1.063 -0.012 ----- 0.766 0.374 0.606 RESID 137 (Q): 1.564 -0.866 ----- 1.711 2.084 0.181 RESID 138 (E): 0.107 -0.046 ----- -0.675 -0.433 -0.120 RESID 139 (K): 4.598 0.022 ----- 0.638 0.015 0.716 RESID 140 (A): 2.955 -0.222 ----- 2.515 -2.155 0.467 RESID 141 (A): -2.392 -0.581 ----- 1.571 -3.080 -0.875 RESID 142 (A): 2.238 -0.223 ----- 2.513 -0.665 -0.162 RESID 143 (D): 1.483 -0.108 ----- 0.559 -1.497 0.871 RESID 144 (L): ----- -0.769 ----- -0.040 -0.528 ----- RESID 145 (Q): -0.905 -0.628 ----- 0.082 -2.608 -0.381 RESID 146 (L): -3.822 -0.456 ----- 0.564 0.539 -0.247 RESID 147 (Q): 7.046 0.306 ----- -1.410 3.269 0.744 RESID 148 (G): 0.682 ----- ----- 0.132 ----- -0.541 RESID 149 (V): -6.517 -0.204 ----- -1.036 1.962 -0.114 RESID 150 (P): ----- -0.180 ----- -0.242 2.038 ----- RESID 151 (A): 2.082 0.168 ----- 0.219 1.941 -0.715 RESID 152 (M): -1.301 0.456 ----- 1.165 1.833 -0.095 RESID 153 (Y): -1.337 0.387 ----- -1.705 3.105 0.375 RESID 154 (V): 1.107 ----- ----- ----- -0.652 0.614 RESID 155 (N): ----- 0.411 ----- 0.044 -1.092 ----- RESID 156 (G): 3.436 ----- ----- 0.355 ----- 0.692 RESID 157 (K): -1.028 0.081 ----- 0.889 2.040 -0.129 RESID 158 (Y): -1.927 0.261 ----- -1.443 0.412 -0.568 RESID 159 (Q): 5.026 -0.403 ----- -0.471 -1.591 0.578 RESID 160 (L): 7.003 -0.234 ----- -1.423 -1.351 0.066 RESID 161 (N): -3.042 0.259 ----- -0.201 -0.541 -0.268 RESID 162 (P): ----- -0.055 ----- -0.339 -0.368 ----- RESID 163 (Q): -0.375 0.012 ----- 0.767 -0.313 -0.276 RESID 164 (G): 1.739 ----- ----- 0.118 ----- 0.175 RESID 165 (M): 0.136 -0.126 ----- -0.523 -1.057 -0.510 RESID 166 (D): 0.396 0.046 ----- -0.948 -0.227 -0.310 RESID 167 (T): -4.172 -0.487 ----- -0.818 -0.773 -0.329 RESID 168 (S): 1.744 -0.338 ----- 0.843 -0.653 0.134 RESID 169 (N): 0.908 -0.093 ----- -0.663 1.130 -0.856 RESID 170 (M): 6.200 0.565 ----- -1.685 2.425 0.818 RESID 171 (D): 0.923 0.052 ----- -0.072 -1.686 0.024 RESID 172 (V): 3.702 0.099 ----- 0.009 0.043 0.066 RESID 173 (F): 0.410 0.026 ----- 0.248 0.197 0.581 RESID 174 (V): -1.335 -0.050 ----- 0.777 0.211 0.439 RESID 175 (A): -1.306 0.239 ----- -0.341 -0.355 -0.729 RESID 176 (Q): 2.573 0.060 ----- 0.650 -1.067 0.984 RESID 177 (Y): 4.952 -0.304 ----- 0.049 0.055 0.563 RESID 178 (A): 0.610 0.060 ----- -0.082 0.071 0.139 RESID 179 (D): 0.596 0.111 ----- -0.042 1.078 0.616 RESID 180 (T): 1.110 0.281 ----- 0.472 -0.721 0.344 RESID 181 (V): -0.760 -0.333 ----- 0.824 -0.034 0.160 RESID 182 (K): 0.713 -0.309 ----- 1.399 0.368 0.162 RESID 183 (Q): -1.096 -0.058 ----- 0.926 0.567 0.471 RESID 184 (L): -0.633 -0.095 ----- -0.045 0.355 0.447 RESID 185 (V): 4.089 -0.198 ----- 0.440 -0.120 1.009 RESID 186 (E): 1.714 -0.251 ----- 0.853 -0.395 0.128 RESID 187 (K): 0.508 -0.220 ----- 2.148 1.307 -0.081 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 168 Average Difference: -1.024 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 195 Average Difference: -0.003 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 184 Average Difference: -0.035 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.969 ppm Count: 174 Average Difference: -0.048 +/- 1.974 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 168 Average Difference: -0.145 +/- 0.650 ppm