For BMRB entry 18521: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.895 -1.450 RESID 2 (A): HA 4.045 4.045 4.010 0.035 RESID 2 (A): C 179.992 179.992 179.136 0.856 RESID 2 (A): CA 55.140 55.140 54.654 0.486 RESID 2 (A): CB 18.482 18.482 18.197 0.285 RESID 2 (A): H 8.545 8.545 8.365 0.180 RESID 3 (S): N 115.544 115.544 113.837 1.707 RESID 3 (S): HA 4.030 4.030 4.128 -0.098 RESID 3 (S): C 176.584 176.584 176.418 0.166 RESID 3 (S): CA 60.748 60.748 60.662 0.086 RESID 3 (S): CB 62.416 62.416 62.634 -0.218 RESID 3 (S): H 8.009 8.009 8.269 -0.260 RESID 4 (N): N 123.103 123.103 119.809 3.294 RESID 4 (N): HA 4.318 4.318 4.415 -0.097 RESID 4 (N): C 176.215 176.215 176.755 -0.540 RESID 4 (N): CA 55.580 55.580 56.246 -0.666 RESID 4 (N): CB 38.154 38.154 38.154 0.000 RESID 4 (N): H 7.965 7.965 7.756 0.209 RESID 5 (A): N 122.314 122.314 121.793 0.521 RESID 5 (A): HA 3.560 3.560 3.807 -0.247 RESID 5 (A): C 178.543 178.543 178.957 -0.414 RESID 5 (A): CA 55.774 55.774 54.989 0.785 RESID 5 (A): CB 17.638 17.638 18.132 -0.494 RESID 5 (A): H 8.721 8.721 7.341 1.380 RESID 6 (A): N 117.886 117.886 121.435 -3.549 RESID 6 (A): HA 3.784 3.784 3.962 -0.177 RESID 6 (A): C 180.378 180.378 179.331 1.047 RESID 6 (A): CA 55.240 55.240 55.049 0.191 RESID 6 (A): CB 17.890 17.890 18.044 -0.154 RESID 6 (A): H 7.891 7.891 7.490 0.401 RESID 7 (R): N 120.992 120.992 119.379 1.613 RESID 7 (R): HA 3.770 3.770 4.017 -0.247 RESID 7 (R): C 179.531 179.531 178.634 0.897 RESID 7 (R): CA 59.249 59.249 59.484 -0.235 RESID 7 (R): CB 29.546 29.546 30.386 -0.840 RESID 7 (R): H 7.503 7.503 7.995 -0.492 RESID 8 (V): N 123.707 123.707 119.662 4.045 RESID 8 (V): HA 3.285 3.285 3.751 -0.466 RESID 8 (V): C 177.740 177.740 178.153 -0.413 RESID 8 (V): CA 67.839 67.839 67.193 0.646 RESID 8 (V): CB 31.516 31.516 31.623 -0.107 RESID 8 (V): H 8.176 8.176 8.203 -0.027 RESID 9 (V): N 119.893 119.893 120.021 -0.128 RESID 9 (V): HA 3.286 3.286 3.478 -0.192 RESID 9 (V): C 177.535 177.535 177.907 -0.372 RESID 9 (V): CA 67.549 67.549 67.055 0.494 RESID 9 (V): CB 31.683 31.683 31.370 0.312 RESID 9 (V): H 8.329 8.329 7.902 0.427 RESID 10 (A): N 122.541 122.541 121.724 0.817 RESID 10 (A): HA 3.971 3.971 4.076 -0.105 RESID 10 (A): C 177.093 177.093 179.603 -2.510 RESID 10 (A): CA 55.448 55.448 55.526 -0.078 RESID 10 (A): CB 17.791 17.791 18.302 -0.511 RESID 10 (A): H 7.802 7.802 8.597 -0.795 RESID 11 (T): N 116.946 116.946 116.004 0.942 RESID 11 (T): HA 3.821 3.821 3.992 -0.171 RESID 11 (T): C 175.702 175.702 176.646 -0.944 RESID 11 (T): CA 66.531 66.531 66.686 -0.155 RESID 11 (T): CB 68.493 68.493 68.396 0.097 RESID 11 (T): H 8.187 8.187 8.583 -0.396 RESID 12 (A): N 125.357 125.357 123.866 1.491 RESID 12 (A): HA 4.003 4.003 4.086 -0.083 RESID 12 (A): C 179.401 179.401 179.355 0.046 RESID 12 (A): CA 56.083 56.083 55.272 0.812 RESID 12 (A): CB 18.855 18.855 18.218 0.637 RESID 12 (A): H 8.641 8.641 8.134 0.507 RESID 13 (K): N 117.246 117.246 117.122 0.124 RESID 13 (K): HA 3.964 3.964 4.245 -0.281 RESID 13 (K): C 180.132 180.132 178.339 1.793 RESID 13 (K): CA 58.991 58.991 59.209 -0.218 RESID 13 (K): CB 32.014 32.014 32.056 -0.042 RESID 13 (K): H 7.961 7.961 7.649 0.312 RESID 14 (D): N 122.162 122.162 119.646 2.516 RESID 14 (D): HA 4.355 4.355 4.405 -0.050 RESID 14 (D): C 179.394 179.394 178.324 1.070 RESID 14 (D): CA 57.524 57.524 56.882 0.642 RESID 14 (D): CB 39.984 39.984 40.388 -0.404 RESID 14 (D): H 7.702 7.702 7.659 0.043 RESID 15 (F): N 119.552 119.552 118.054 1.498 RESID 15 (F): HA 4.307 4.307 4.214 0.093 RESID 15 (F): C 178.383 178.383 177.855 0.528 RESID 15 (F): CA 62.313 62.313 61.535 0.778 RESID 15 (F): CB 37.340 37.340 38.843 -1.502 RESID 15 (F): H 7.970 7.970 7.580 0.390 RESID 16 (D): N 121.464 121.464 119.644 1.820 RESID 16 (D): HA 4.016 4.016 4.454 -0.438 RESID 16 (D): C 179.923 179.923 179.217 0.706 RESID 16 (D): CA 58.030 58.030 57.341 0.689 RESID 16 (D): CB 41.407 41.407 40.166 1.241 RESID 16 (D): H 8.259 8.259 7.818 0.441 RESID 17 (K): N 118.806 118.806 120.687 -1.881 RESID 17 (K): HA 4.047 4.047 4.130 -0.083 RESID 17 (K): C 178.432 178.432 177.901 0.531 RESID 17 (K): CA 59.018 59.018 58.962 0.056 RESID 17 (K): CB 32.592 32.592 32.644 -0.052 RESID 17 (K): H 7.842 7.842 7.628 0.214 RESID 18 (V): N 110.416 110.416 116.785 -6.369 RESID 18 (V): HA 4.523 4.523 4.047 0.476 RESID 18 (V): C 176.089 176.089 175.729 0.360 RESID 18 (V): CA 60.797 60.797 62.874 -2.077 RESID 18 (V): CB 31.194 31.194 32.194 -1.000 RESID 18 (V): H 7.198 7.198 7.317 -0.119 RESID 19 (G): N 109.008 109.008 107.994 1.014 RESID 19 (G): C 175.070 175.070 174.616 0.454 RESID 19 (G): CA 45.842 45.842 45.412 0.430 RESID 19 (G): H 7.731 7.731 7.704 0.027 RESID 20 (L): N 125.244 125.244 123.088 2.156 RESID 20 (L): HA 4.938 4.938 4.623 0.315 RESID 20 (L): C 177.890 177.890 176.931 0.959 RESID 20 (L): CA 52.674 52.674 53.209 -0.535 RESID 20 (L): CB 40.239 40.239 40.037 0.202 RESID 20 (L): H 8.102 8.102 8.310 -0.208 RESID 21 (G): N 108.031 108.031 109.846 -1.815 RESID 21 (G): C 176.174 176.174 175.905 0.269 RESID 21 (G): CA 47.352 47.352 47.426 -0.074 RESID 21 (G): H 8.046 8.046 8.008 0.038 RESID 22 (I): N 121.173 121.173 121.985 -0.812 RESID 22 (I): HA 3.944 3.944 3.759 0.185 RESID 22 (I): C 176.119 176.119 177.648 -1.529 RESID 22 (I): CA 61.179 61.179 64.733 -3.554 RESID 22 (I): CB 35.934 35.934 37.888 -1.954 RESID 22 (I): H 8.395 8.395 8.086 0.309 RESID 23 (I): N 120.647 120.647 120.190 0.457 RESID 23 (I): HA 3.713 3.713 3.782 -0.069 RESID 23 (I): C 178.458 178.458 178.588 -0.130 RESID 23 (I): CA 64.266 64.266 62.371 1.895 RESID 23 (I): CB 36.272 36.272 36.096 0.176 RESID 23 (I): H 6.824 6.824 7.317 -0.493 RESID 24 (G): N 103.326 103.326 107.784 -4.458 RESID 24 (G): C 174.914 174.914 175.634 -0.720 RESID 24 (G): CA 47.998 47.998 47.066 0.932 RESID 24 (G): H 7.412 7.412 7.777 -0.365 RESID 25 (Y): N 124.188 124.188 124.046 0.142 RESID 25 (Y): HA 3.734 3.734 3.728 0.006 RESID 25 (Y): C 176.055 176.055 177.150 -1.095 RESID 25 (Y): CA 60.962 60.962 60.677 0.285 RESID 25 (Y): CB 37.888 37.888 37.646 0.242 RESID 25 (Y): H 7.861 7.861 8.171 -0.310 RESID 26 (Y): N 117.390 117.390 117.318 0.072 RESID 26 (Y): HA 3.881 3.881 3.907 -0.026 RESID 26 (Y): C 178.653 178.653 177.945 0.708 RESID 26 (Y): CA 64.270 64.270 62.399 1.871 RESID 26 (Y): CB 37.453 37.453 38.166 -0.713 RESID 26 (Y): H 7.594 7.594 7.575 0.019 RESID 27 (L): N 118.536 118.536 119.497 -0.961 RESID 27 (L): HA 4.277 4.277 3.799 0.478 RESID 27 (L): C 179.025 179.025 178.918 0.107 RESID 27 (L): CA 58.382 58.382 58.227 0.155 RESID 27 (L): CB 42.595 42.595 41.060 1.535 RESID 27 (L): H 8.226 8.226 7.861 0.365 RESID 28 (Q): N 119.110 119.110 117.858 1.252 RESID 28 (Q): HA 3.665 3.665 3.822 -0.157 RESID 28 (Q): C 177.406 177.406 178.394 -0.988 RESID 28 (Q): CA 60.626 60.626 58.941 1.685 RESID 28 (Q): CB 28.959 28.959 28.541 0.418 RESID 28 (Q): H 8.007 8.007 8.108 -0.101 RESID 29 (L): N 121.623 121.623 120.849 0.774 RESID 29 (L): HA 3.718 3.718 3.874 -0.156 RESID 29 (L): C 179.706 179.706 178.080 1.626 RESID 29 (L): CA 58.382 58.382 57.492 0.889 RESID 29 (L): CB 42.114 42.114 41.447 0.667 RESID 29 (L): H 7.938 7.938 7.225 0.713 RESID 30 (Y): N 120.084 120.084 120.724 -0.640 RESID 30 (Y): HA 4.132 4.132 3.975 0.157 RESID 30 (Y): C 175.611 175.611 177.140 -1.529 RESID 30 (Y): CA 58.951 58.951 59.690 -0.739 RESID 30 (Y): CB 39.302 39.302 37.736 1.566 RESID 30 (Y): H 7.974 7.974 8.139 -0.165 RESID 31 (A): N 121.802 121.802 121.210 0.592 RESID 31 (A): HA 3.343 3.343 3.510 -0.167 RESID 31 (A): C 178.911 178.911 179.392 -0.481 RESID 31 (A): CA 55.429 55.429 54.821 0.608 RESID 31 (A): CB 17.895 17.895 17.870 0.025 RESID 31 (A): H 8.504 8.504 8.006 0.498 RESID 32 (V): N 116.528 116.528 118.550 -2.022 RESID 32 (V): HA 3.249 3.249 3.430 -0.181 RESID 32 (V): C 176.963 176.963 178.044 -1.081 RESID 32 (V): CA 67.723 67.723 67.139 0.584 RESID 32 (V): CB 31.403 31.403 31.176 0.227 RESID 32 (V): H 8.027 8.027 7.716 0.311 RESID 33 (E): N 118.609 118.609 119.305 -0.696 RESID 33 (E): HA 3.804 3.804 4.017 -0.213 RESID 33 (E): C 180.234 180.234 179.150 1.084 RESID 33 (E): CA 59.446 59.446 59.283 0.163 RESID 33 (E): CB 28.711 28.711 29.572 -0.861 RESID 33 (E): H 7.299 7.299 7.565 -0.266 RESID 34 (L): N 120.831 120.831 121.494 -0.663 RESID 34 (L): HA 3.702 3.702 3.786 -0.084 RESID 34 (L): C 180.024 180.024 178.481 1.543 RESID 34 (L): CA 57.815 57.815 58.063 -0.248 RESID 34 (L): CB 42.097 42.097 41.586 0.511 RESID 34 (L): H 8.168 8.168 7.617 0.551 RESID 35 (I): N 120.733 120.733 118.504 2.229 RESID 35 (I): HA 3.589 3.589 3.604 -0.015 RESID 35 (I): C 178.501 178.501 178.876 -0.375 RESID 35 (I): CA 65.363 65.363 65.148 0.215 RESID 35 (I): CB 38.960 38.960 38.039 0.921 RESID 35 (I): H 8.064 8.064 7.783 0.281 RESID 36 (L): N 115.519 115.519 119.617 -4.098 RESID 36 (L): HA 3.958 3.958 3.993 -0.035 RESID 36 (L): C 178.244 178.244 178.288 -0.044 RESID 36 (L): CA 56.069 56.069 57.506 -1.437 RESID 36 (L): CB 40.528 40.528 41.568 -1.040 RESID 36 (L): H 8.370 8.370 7.572 0.798 RESID 37 (S): N 113.976 113.976 111.247 2.729 RESID 37 (S): HA 4.197 4.197 4.311 -0.114 RESID 37 (S): C 173.934 173.934 174.306 -0.372 RESID 37 (S): CA 60.204 60.204 59.911 0.293 RESID 37 (S): CB 63.507 63.507 63.599 -0.092 RESID 37 (S): H 7.523 7.523 7.980 -0.457 RESID 38 (E): N 123.219 123.219 121.480 1.739 RESID 38 (E): HA 4.426 4.426 4.311 0.115 RESID 38 (E): C 175.767 175.767 176.365 -0.598 RESID 38 (E): CA 55.046 55.046 55.691 -0.644 RESID 38 (E): CB 30.395 30.395 30.387 0.008 RESID 38 (E): H 7.185 7.185 7.535 -0.350 RESID 39 (E): N 126.955 126.955 123.702 3.253 RESID 39 (E): HA 3.985 3.985 4.071 -0.086 RESID 39 (E): C 176.861 176.861 175.962 0.899 RESID 39 (E): CA 58.331 58.331 58.243 0.088 RESID 39 (E): CB 30.008 30.008 29.918 0.090 RESID 39 (E): H 8.632 8.632 8.586 0.046 RESID 40 (D): N 119.763 119.763 119.895 -0.132 RESID 40 (D): HA 4.616 4.616 4.689 -0.073 RESID 40 (D): C 174.989 174.989 175.405 -0.416 RESID 40 (D): CA 53.281 53.281 54.102 -0.821 RESID 40 (D): CB 39.814 39.814 40.614 -0.800 RESID 40 (D): H 8.560 8.560 8.133 0.427 RESID 41 (R): N 119.595 119.595 121.689 -2.094 RESID 41 (R): HA 4.390 4.390 4.565 -0.175 RESID 41 (R): C 175.553 175.553 174.728 0.825 RESID 41 (R): CA 54.707 54.707 55.146 -0.439 RESID 41 (R): CB 31.865 31.865 33.746 -1.881 RESID 41 (R): H 7.443 7.443 8.478 -1.035 RESID 42 (S): N 119.463 119.463 117.233 2.230 RESID 42 (S): HA 4.381 4.381 4.753 -0.372 RESID 42 (S): C 175.361 175.361 175.234 0.127 RESID 42 (S): CA 57.137 57.137 56.127 1.010 RESID 42 (S): CB 65.166 65.166 64.702 0.464 RESID 42 (S): H 8.556 8.556 8.456 0.100 RESID 43 (Q): N 122.535 122.535 123.882 -1.347 RESID 43 (Q): HA 4.018 4.018 3.987 0.031 RESID 43 (Q): C 178.768 178.768 177.679 1.089 RESID 43 (Q): CA 59.073 59.073 59.774 -0.701 RESID 43 (Q): CB 27.871 27.871 28.679 -0.808 RESID 43 (Q): H 9.087 9.087 8.931 0.156 RESID 44 (E): N 120.308 120.308 120.035 0.273 RESID 44 (E): HA 3.982 3.982 4.108 -0.126 RESID 44 (E): C 179.737 179.737 178.790 0.947 RESID 44 (E): CA 60.142 60.142 59.473 0.669 RESID 44 (E): CB 28.801 28.801 29.532 -0.730 RESID 44 (E): H 8.958 8.958 7.884 1.074 RESID 45 (M): N 120.968 120.968 117.238 3.730 RESID 45 (M): HA 4.432 4.432 4.186 0.246 RESID 45 (M): C 178.153 178.153 178.743 -0.590 RESID 45 (M): CA 57.117 57.117 58.878 -1.761 RESID 45 (M): CB 32.517 32.517 32.607 -0.090 RESID 45 (M): H 7.740 7.740 7.941 -0.201 RESID 46 (T): N 120.159 120.159 116.352 3.807 RESID 46 (T): HA 3.620 3.620 3.922 -0.302 RESID 46 (T): C 176.389 176.389 176.140 0.249 RESID 46 (T): CA 67.416 67.416 67.400 0.016 RESID 46 (T): CB 68.208 68.208 68.442 -0.234 RESID 46 (T): H 8.190 8.190 8.554 -0.364 RESID 47 (A): N 124.729 124.729 123.699 1.030 RESID 47 (A): HA 4.060 4.060 4.146 -0.086 RESID 47 (A): C 179.554 179.554 179.000 0.554 RESID 47 (A): CA 55.195 55.195 54.688 0.507 RESID 47 (A): CB 17.654 17.654 18.332 -0.678 RESID 47 (A): H 8.292 8.292 7.765 0.527 RESID 48 (L): N 122.244 122.244 120.882 1.362 RESID 48 (L): HA 4.195 4.195 4.056 0.139 RESID 48 (L): C 178.022 178.022 178.463 -0.441 RESID 48 (L): CA 57.695 57.695 57.486 0.209 RESID 48 (L): CB 41.236 41.236 41.688 -0.452 RESID 48 (L): H 7.723 7.723 7.856 -0.133 RESID 49 (A): N 120.883 120.883 120.367 0.516 RESID 49 (A): HA 3.854 3.854 3.890 -0.036 RESID 49 (A): C 178.770 178.770 179.425 -0.655 RESID 49 (A): CA 55.836 55.836 55.230 0.606 RESID 49 (A): CB 17.137 17.137 18.150 -1.013 RESID 49 (A): H 8.210 8.210 7.884 0.326 RESID 50 (T): N 113.676 113.676 114.930 -1.254 RESID 50 (T): HA 3.765 3.765 3.894 -0.129 RESID 50 (T): C 175.836 175.836 176.493 -0.657 RESID 50 (T): CA 66.975 66.975 67.364 -0.389 RESID 50 (T): CB 68.976 68.976 68.570 0.406 RESID 50 (T): H 7.891 7.891 7.449 0.442 RESID 51 (E): N 123.445 123.445 121.954 1.491 RESID 51 (E): HA 4.221 4.221 4.042 0.179 RESID 51 (E): C 179.906 179.906 178.999 0.907 RESID 51 (E): CA 59.436 59.436 59.360 0.076 RESID 51 (E): CB 29.498 29.498 29.487 0.011 RESID 51 (E): H 7.877 7.877 7.706 0.171 RESID 52 (L): N 121.629 121.629 119.270 2.359 RESID 52 (L): HA 3.907 3.907 4.034 -0.127 RESID 52 (L): C 178.993 178.993 179.186 -0.193 RESID 52 (L): CA 57.840 57.840 57.542 0.298 RESID 52 (L): CB 42.076 42.076 41.832 0.244 RESID 52 (L): H 8.670 8.670 7.509 1.161 RESID 53 (L): N 119.996 119.996 119.663 0.333 RESID 53 (L): HA 3.949 3.949 3.791 0.158 RESID 53 (L): C 179.950 179.950 178.904 1.046 RESID 53 (L): CA 58.480 58.480 57.992 0.488 RESID 53 (L): CB 41.341 41.341 41.062 0.279 RESID 53 (L): H 8.336 8.336 7.563 0.773 RESID 54 (D): N 120.632 120.632 118.553 2.079 RESID 54 (D): HA 4.409 4.409 4.425 -0.016 RESID 54 (D): C 179.383 179.383 178.238 1.145 RESID 54 (D): CA 57.510 57.510 57.504 0.006 RESID 54 (D): CB 40.275 40.275 40.329 -0.054 RESID 54 (D): H 7.884 7.884 7.743 0.141 RESID 55 (T): N 121.006 121.006 116.987 4.019 RESID 55 (T): HA 3.923 3.923 4.100 -0.177 RESID 55 (T): C 177.066 177.066 176.757 0.309 RESID 55 (T): CA 67.018 67.018 66.974 0.044 RESID 55 (T): CB 68.725 68.725 68.715 0.010 RESID 55 (T): H 8.279 8.279 7.250 1.029 RESID 56 (I): N 125.465 125.465 122.735 2.730 RESID 56 (I): HA 3.748 3.748 3.820 -0.072 RESID 56 (I): C 177.879 177.879 177.743 0.136 RESID 56 (I): CA 65.765 65.765 66.406 -0.641 RESID 56 (I): CB 38.646 38.646 37.775 0.871 RESID 56 (I): H 8.872 8.872 8.234 0.638 RESID 57 (E): N 119.951 119.951 120.031 -0.080 RESID 57 (E): HA 4.034 4.034 3.928 0.106 RESID 57 (E): C 179.357 179.357 178.796 0.561 RESID 57 (E): CA 59.241 59.241 59.788 -0.547 RESID 57 (E): CB 29.226 29.226 29.714 -0.488 RESID 57 (E): H 8.024 8.024 7.995 0.029 RESID 58 (A): N 122.402 122.402 122.355 0.047 RESID 58 (A): HA 4.044 4.044 4.118 -0.074 RESID 58 (A): C 180.049 180.049 179.697 0.352 RESID 58 (A): CA 55.167 55.167 55.059 0.108 RESID 58 (A): CB 17.836 17.836 18.293 -0.457 RESID 58 (A): H 8.026 8.026 8.153 -0.127 RESID 59 (F): N 122.034 122.034 120.465 1.569 RESID 59 (F): HA 4.165 4.165 4.210 -0.045 RESID 59 (F): C 177.169 177.169 177.263 -0.094 RESID 59 (F): CA 61.373 61.373 61.309 0.064 RESID 59 (F): CB 39.384 39.384 39.703 -0.319 RESID 59 (F): H 8.243 8.243 8.848 -0.605 RESID 60 (K): N 117.415 117.415 119.644 -2.229 RESID 60 (K): HA 3.490 3.490 3.654 -0.164 RESID 60 (K): C 179.705 179.705 178.416 1.289 RESID 60 (K): CA 60.051 60.051 59.396 0.655 RESID 60 (K): CB 32.376 32.376 32.459 -0.083 RESID 60 (K): H 7.978 7.978 8.733 -0.755 RESID 61 (K): N 119.540 119.540 118.558 0.982 RESID 61 (K): HA 3.942 3.942 3.986 -0.044 RESID 61 (K): C 178.728 178.728 178.679 0.049 RESID 61 (K): CA 58.878 58.878 59.374 -0.496 RESID 61 (K): CB 32.626 32.626 32.301 0.325 RESID 61 (K): H 7.853 7.853 8.181 -0.328 RESID 62 (E): N 121.166 121.166 116.463 4.703 RESID 62 (E): HA 3.933 3.933 4.048 -0.115 RESID 62 (E): C 178.405 178.405 177.247 1.158 RESID 62 (E): CA 58.655 58.655 58.475 0.180 RESID 62 (E): CB 29.439 29.439 29.657 -0.218 RESID 62 (E): H 7.956 7.956 7.566 0.390 RESID 63 (I): N 117.896 117.896 116.711 1.185 RESID 63 (I): HA 3.707 3.707 4.201 -0.494 RESID 63 (I): C 177.438 177.438 176.748 0.690 RESID 63 (I): CA 61.473 61.473 60.337 1.136 RESID 63 (I): CB 36.546 36.546 38.950 -2.405 RESID 63 (I): H 7.652 7.652 7.262 0.390 RESID 64 (G): N 108.028 108.028 109.599 -1.571 RESID 64 (G): C 175.261 175.261 175.022 0.239 RESID 64 (G): CA 45.891 45.891 46.972 -1.081 RESID 64 (G): H 7.654 7.654 8.266 -0.612 RESID 65 (G): N 108.488 108.488 107.411 1.077 RESID 65 (G): C 174.844 174.844 175.355 -0.511 RESID 65 (G): CA 45.608 45.608 45.185 0.423 RESID 65 (G): H 7.817 7.817 8.312 -0.495 RESID 66 (E): N 121.078 121.078 118.992 2.086 RESID 66 (E): HA 4.167 4.167 4.096 0.071 RESID 66 (E): C 177.218 177.218 177.038 0.180 RESID 66 (E): CA 57.075 57.075 58.724 -1.649 RESID 66 (E): CB 30.015 30.015 29.836 0.179 RESID 66 (E): H 8.195 8.195 8.710 -0.515 RESID 67 (S): N 116.370 116.370 110.836 5.534 RESID 67 (S): HA 4.187 4.187 4.461 -0.274 RESID 67 (S): C 174.670 174.670 175.256 -0.586 RESID 67 (S): CA 58.875 58.875 60.037 -1.162 RESID 67 (S): CB 63.783 63.783 63.711 0.072 RESID 67 (S): H 8.205 8.205 8.236 -0.031 RESID 68 (E): N 122.388 122.388 122.285 0.103 RESID 68 (E): HA 4.173 4.173 4.104 0.069 RESID 68 (E): C 176.364 176.364 178.008 -1.644 RESID 68 (E): CA 56.734 56.734 59.029 -2.295 RESID 68 (E): CB 29.986 29.986 29.398 0.588 RESID 68 (E): H 8.170 8.170 8.767 -0.597 RESID 69 (A): N 124.265 124.265 121.244 3.021 RESID 69 (A): HA 4.212 4.212 4.360 -0.148 RESID 69 (A): C 178.042 178.042 178.476 -0.434 RESID 69 (A): CA 52.468 52.468 54.445 -1.977 RESID 69 (A): CB 19.411 19.411 18.211 1.200 RESID 69 (A): H 7.931 7.931 8.110 -0.179 RESID 70 (E): N 121.086 121.086 117.253 3.833 RESID 70 (E): HA 4.110 4.110 3.971 0.139 RESID 70 (E): C 180.047 180.047 178.177 1.870 RESID 70 (E): CA 57.325 57.325 58.962 -1.637 RESID 70 (E): CB 29.969 29.969 29.624 0.345 RESID 70 (E): H 8.447 8.447 7.806 0.641 RESID 71 (D): N 120.210 120.210 117.995 2.215 RESID 71 (D): HA 4.545 4.545 4.490 0.055 RESID 71 (D): C 176.385 176.385 176.802 -0.417 RESID 71 (D): CA 54.149 54.149 56.271 -2.122 RESID 71 (D): CB 40.756 40.756 41.155 -0.399 RESID 71 (D): H 8.308 8.308 7.579 0.729 RESID 72 (S): N 116.137 116.137 112.919 3.218 RESID 72 (S): HA 4.259 4.259 4.636 -0.377 RESID 72 (S): C 174.578 174.578 173.210 1.368 RESID 72 (S): CA 58.851 58.851 57.519 1.332 RESID 72 (S): CB 63.870 63.870 63.236 0.633 RESID 72 (S): H 7.954 7.954 7.752 0.202 RESID 73 (D): N 122.500 122.500 125.089 -2.589 RESID 73 (D): HA 4.534 4.534 4.735 -0.201 RESID 73 (D): C 176.903 176.903 176.278 0.625 RESID 73 (D): CA 54.442 54.442 54.117 0.325 RESID 73 (D): CB 41.253 41.253 40.165 1.088 RESID 73 (D): H 8.384 8.384 8.819 -0.435 RESID 74 (K): N 123.374 123.374 119.952 3.422 RESID 74 (K): HA 4.099 4.099 4.372 -0.273 RESID 74 (K): C 177.606 177.606 178.555 -0.949 RESID 74 (K): CA 57.527 57.527 58.434 -0.907 RESID 74 (K): CB 32.115 32.115 33.475 -1.360 RESID 74 (K): H 8.338 8.338 7.616 0.722 RESID 75 (S): N 116.404 116.404 115.381 1.023 RESID 75 (S): HA 4.190 4.190 4.257 -0.067 RESID 75 (S): C 176.030 176.030 176.505 -0.475 RESID 75 (S): CA 60.560 60.560 61.460 -0.900 RESID 75 (S): CB 62.971 62.971 63.004 -0.033 RESID 75 (S): H 8.409 8.409 8.262 0.147 RESID 76 (L): N 123.753 123.753 123.130 0.623 RESID 76 (L): HA 4.121 4.121 4.134 -0.013 RESID 76 (L): C 178.263 178.263 177.654 0.609 RESID 76 (L): CA 56.665 56.665 57.175 -0.510 RESID 76 (L): CB 41.538 41.538 41.773 -0.235 RESID 76 (L): H 8.068 8.068 7.797 0.271 RESID 77 (H): N 120.235 120.235 118.324 1.911 RESID 77 (H): HA 4.372 4.372 4.170 0.202 RESID 77 (H): C 177.974 177.974 177.119 0.855 RESID 77 (H): CA 58.504 58.504 59.758 -1.254 RESID 77 (H): CB 30.124 30.124 29.490 0.634 RESID 77 (H): H 7.955 7.955 8.185 -0.230 RESID 78 (V): N 121.721 121.721 120.238 1.483 RESID 78 (V): HA 3.612 3.612 3.637 -0.025 RESID 78 (V): C 177.688 177.688 177.766 -0.078 RESID 78 (V): CA 65.817 65.817 65.945 -0.128 RESID 78 (V): CB 31.729 31.729 31.349 0.380 RESID 78 (V): H 7.953 7.953 7.606 0.347 RESID 79 (M): N 119.138 119.138 118.639 0.499 RESID 79 (M): HA 3.879 3.879 3.970 -0.091 RESID 79 (M): C 180.609 180.609 177.885 2.724 RESID 79 (M): CA 59.210 59.210 59.300 -0.090 RESID 79 (M): CB 34.157 34.157 32.225 1.932 RESID 79 (M): H 8.132 8.132 7.744 0.388 RESID 80 (N): N 117.000 117.000 116.888 0.112 RESID 80 (N): HA 4.161 4.161 4.528 -0.367 RESID 80 (N): C 178.212 178.212 176.922 1.290 RESID 80 (N): CA 56.827 56.827 56.530 0.297 RESID 80 (N): CB 38.920 38.920 37.757 1.163 RESID 80 (N): H 8.195 8.195 8.376 -0.181 RESID 81 (T): N 116.021 116.021 117.208 -1.187 RESID 81 (T): HA 3.975 3.975 3.984 -0.009 RESID 81 (T): C 175.237 175.237 176.449 -1.212 RESID 81 (T): CA 66.507 66.507 67.195 -0.688 RESID 81 (T): CB 68.813 68.813 68.468 0.345 RESID 81 (T): H 7.952 7.952 7.745 0.207 RESID 82 (L): N 119.041 119.041 119.894 -0.853 RESID 82 (L): HA 4.040 4.040 4.101 -0.061 RESID 82 (L): C 177.541 177.541 178.061 -0.520 RESID 82 (L): CA 56.468 56.468 57.642 -1.174 RESID 82 (L): CB 42.247 42.247 41.846 0.401 RESID 82 (L): H 7.655 7.655 7.537 0.118 RESID 83 (I): N 118.063 118.063 114.980 3.083 RESID 83 (I): HA 3.805 3.805 4.006 -0.201 RESID 83 (I): C 176.681 176.681 177.816 -1.135 RESID 83 (I): CA 63.188 63.188 63.704 -0.516 RESID 83 (I): CB 37.939 37.939 38.459 -0.520 RESID 83 (I): H 7.455 7.455 7.175 0.280 RESID 84 (H): N 116.118 116.118 115.965 0.153 RESID 84 (H): HA 4.568 4.568 4.483 0.085 RESID 84 (H): C 175.568 175.568 175.555 0.013 RESID 84 (H): CA 58.425 58.425 58.987 -0.562 RESID 84 (H): CB 31.801 31.801 30.847 0.954 RESID 84 (H): H 7.168 7.168 8.600 -1.432 RESID 85 (D): N 122.411 122.411 119.816 2.595 RESID 85 (D): HA 4.546 4.546 4.730 -0.184 RESID 85 (D): C 175.527 175.527 176.833 -1.306 RESID 85 (D): CA 53.215 53.215 53.384 -0.169 RESID 85 (D): CB 40.936 40.936 40.730 0.206 RESID 85 (D): H 8.576 8.576 8.070 0.506 RESID 86 (Q): N 122.561 122.561 126.726 -4.165 RESID 86 (Q): HA 4.077 4.077 4.228 -0.151 RESID 86 (Q): C 178.518 178.518 178.206 0.312 RESID 86 (Q): CA 57.816 57.816 58.663 -0.847 RESID 86 (Q): CB 29.165 29.165 28.807 0.358 RESID 86 (Q): H 8.715 8.715 8.453 0.262 RESID 87 (E): N 121.616 121.616 120.272 1.344 RESID 87 (E): HA 4.042 4.042 3.695 0.347 RESID 87 (E): C 178.154 178.154 178.194 -0.040 RESID 87 (E): CA 59.051 59.051 59.577 -0.526 RESID 87 (E): CB 29.231 29.231 28.986 0.245 RESID 87 (E): H 8.073 8.073 7.851 0.222 RESID 88 (K): N 119.006 119.006 119.248 -0.242 RESID 88 (K): HA 3.754 3.754 4.038 -0.284 RESID 88 (K): C 177.129 177.129 178.588 -1.459 RESID 88 (K): CA 59.721 59.721 59.138 0.583 RESID 88 (K): CB 32.253 32.253 32.228 0.025 RESID 88 (K): H 7.525 7.525 8.337 -0.812 RESID 89 (A): N 121.945 121.945 121.492 0.453 RESID 89 (A): HA 3.734 3.734 4.041 -0.307 RESID 89 (A): C 177.545 177.545 178.952 -1.407 RESID 89 (A): CA 55.977 55.977 55.155 0.822 RESID 89 (A): CB 18.763 18.763 18.023 0.740 RESID 89 (A): H 8.472 8.472 7.963 0.509 RESID 90 (K): N 117.743 117.743 118.893 -1.150 RESID 90 (K): HA 4.015 4.015 2.613 1.402 RESID 90 (K): C 177.667 177.667 178.425 -0.758 RESID 90 (K): CA 58.703 58.703 58.672 0.031 RESID 90 (K): CB 32.779 32.779 31.377 1.402 RESID 90 (K): H 6.684 6.684 7.364 -0.680 RESID 91 (I): N 117.216 117.216 118.651 -1.435 RESID 91 (I): HA 3.414 3.414 3.622 -0.208 RESID 91 (I): C 178.422 178.422 177.858 0.564 RESID 91 (I): CA 64.094 64.094 65.362 -1.268 RESID 91 (I): CB 37.481 37.481 37.795 -0.314 RESID 91 (I): H 7.196 7.196 7.250 -0.054 RESID 92 (Y): N 122.201 122.201 120.739 1.462 RESID 92 (Y): HA 4.047 4.047 4.054 -0.007 RESID 92 (Y): C 177.726 177.726 177.562 0.164 RESID 92 (Y): CA 61.771 61.771 61.814 -0.043 RESID 92 (Y): CB 39.295 39.295 38.416 0.879 RESID 92 (Y): H 8.466 8.466 7.643 0.823 RESID 93 (M): N 117.420 117.420 119.605 -2.185 RESID 93 (M): HA 3.896 3.896 3.983 -0.087 RESID 93 (M): C 180.221 180.221 177.827 2.394 RESID 93 (M): CA 57.586 57.586 58.149 -0.563 RESID 93 (M): CB 30.854 30.854 32.209 -1.355 RESID 93 (M): H 8.269 8.269 8.644 -0.375 RESID 94 (L): N 125.183 125.183 120.743 4.440 RESID 94 (L): HA 3.826 3.826 3.905 -0.079 RESID 94 (L): C 177.787 177.787 178.282 -0.495 RESID 94 (L): CA 58.729 58.729 58.659 0.070 RESID 94 (L): CB 42.188 42.188 41.476 0.712 RESID 94 (L): H 8.733 8.733 8.270 0.463 RESID 95 (N): N 121.517 121.517 118.447 3.070 RESID 95 (N): HA 4.184 4.184 4.343 -0.159 RESID 95 (N): C 178.481 178.481 177.891 0.590 RESID 95 (N): CA 56.312 56.312 55.989 0.323 RESID 95 (N): H 8.951 8.951 8.294 0.657 RESID 96 (F): N 122.778 122.778 121.809 0.969 RESID 96 (F): HA 4.341 4.341 4.098 0.243 RESID 96 (F): C 177.925 177.925 176.682 1.243 RESID 96 (F): CA 62.427 62.427 62.171 0.256 RESID 96 (F): H 8.454 8.454 8.478 -0.024 RESID 97 (T): N 117.115 117.115 116.589 0.526 RESID 97 (T): HA 3.369 3.369 3.845 -0.476 RESID 97 (T): C 176.185 176.185 176.846 -0.661 RESID 97 (T): CA 68.090 68.090 67.053 1.037 RESID 97 (T): CB 68.087 68.087 68.239 -0.152 RESID 97 (T): H 8.209 8.209 8.668 -0.459 RESID 98 (M): N 119.373 119.373 120.191 -0.818 RESID 98 (M): HA 4.360 4.360 4.458 -0.098 RESID 98 (M): C 177.887 177.887 178.399 -0.512 RESID 98 (M): CA 58.143 58.143 57.772 0.371 RESID 98 (M): CB 31.948 31.948 31.398 0.550 RESID 98 (M): H 8.958 8.958 8.831 0.127 RESID 99 (S): N 114.517 114.517 116.286 -1.769 RESID 99 (S): HA 4.043 4.043 4.099 -0.056 RESID 99 (S): C 176.195 176.195 176.811 -0.616 RESID 99 (S): CA 62.481 62.481 61.612 0.869 RESID 99 (S): CB 62.692 62.692 62.943 -0.251 RESID 99 (S): H 7.708 7.708 7.977 -0.269 RESID 100 (L): N 125.126 125.126 123.000 2.126 RESID 100 (L): HA 3.913 3.913 3.982 -0.069 RESID 100 (L): C 177.327 177.327 178.009 -0.682 RESID 100 (L): CA 58.005 58.005 57.385 0.620 RESID 100 (L): CB 41.841 41.841 41.665 0.176 RESID 100 (L): H 7.277 7.277 7.639 -0.362 RESID 101 (Y): N 120.940 120.940 119.685 1.255 RESID 101 (Y): HA 4.143 4.143 4.190 -0.047 RESID 101 (Y): C 176.784 176.784 177.361 -0.577 RESID 101 (Y): CA 61.543 61.543 60.489 1.054 RESID 101 (Y): CB 40.909 40.909 38.258 2.651 RESID 101 (Y): H 8.858 8.858 8.812 0.046 RESID 102 (N): N 119.067 119.067 117.371 1.696 RESID 102 (N): HA 4.116 4.116 4.122 -0.006 RESID 102 (N): C 178.713 178.713 177.481 1.232 RESID 102 (N): CA 55.734 55.734 55.981 -0.247 RESID 102 (N): H 8.700 8.700 8.837 -0.137 RESID 103 (E): N 119.558 119.558 119.752 -0.194 RESID 103 (E): HA 3.944 3.944 3.916 0.028 RESID 103 (E): C 179.012 179.012 178.997 0.015 RESID 103 (E): CA 59.506 59.506 59.514 -0.008 RESID 103 (E): CB 29.349 29.349 29.509 -0.160 RESID 103 (E): H 7.599 7.599 7.985 -0.386 RESID 104 (K): N 120.218 120.218 118.802 1.416 RESID 104 (K): HA 4.051 4.051 4.044 0.007 RESID 104 (K): C 178.477 178.477 178.878 -0.401 RESID 104 (K): CA 56.534 56.534 58.490 -1.956 RESID 104 (K): CB 29.108 29.108 32.295 -3.187 RESID 104 (K): H 8.311 8.311 7.561 0.750 RESID 105 (L): N 122.110 122.110 119.810 2.300 RESID 105 (L): HA 3.774 3.774 3.895 -0.121 RESID 105 (L): C 180.224 180.224 178.741 1.483 RESID 105 (L): CA 58.148 58.148 57.473 0.675 RESID 105 (L): CB 42.394 42.394 41.250 1.144 RESID 105 (L): H 8.604 8.604 7.990 0.614 RESID 106 (K): N 119.031 119.031 118.927 0.104 RESID 106 (K): HA 4.035 4.035 3.742 0.293 RESID 106 (K): C 178.496 178.496 178.987 -0.491 RESID 106 (K): CA 59.820 59.820 59.526 0.293 RESID 106 (K): CB 31.956 31.956 32.191 -0.235 RESID 106 (K): H 7.339 7.339 7.847 -0.508 RESID 107 (Q): N 121.417 121.417 117.147 4.270 RESID 107 (Q): HA 3.744 3.744 3.839 -0.095 RESID 107 (Q): C 178.103 178.103 178.757 -0.654 RESID 107 (Q): CA 58.582 58.582 58.038 0.544 RESID 107 (Q): CB 26.969 26.969 28.005 -1.036 RESID 107 (Q): H 7.590 7.590 7.513 0.077 RESID 108 (L): N 120.629 120.629 118.957 1.672 RESID 108 (L): HA 3.806 3.806 4.492 -0.686 RESID 108 (L): C 178.978 178.978 178.478 0.500 RESID 108 (L): CA 58.306 58.306 57.306 1.000 RESID 108 (L): CB 42.112 42.112 41.845 0.267 RESID 108 (L): H 8.450 8.450 7.490 0.960 RESID 109 (K): N 119.584 119.584 117.649 1.935 RESID 109 (K): HA 4.166 4.166 4.091 0.075 RESID 109 (K): C 177.859 177.859 177.115 0.744 RESID 109 (K): CA 58.746 58.746 58.781 -0.035 RESID 109 (K): CB 32.637 32.637 32.739 -0.102 RESID 109 (K): H 7.295 7.295 7.844 -0.549 RESID 110 (D): N 116.950 116.950 113.136 3.814 RESID 110 (D): HA 4.604 4.604 5.009 -0.405 RESID 110 (D): C 177.157 177.157 174.994 2.163 RESID 110 (D): CA 55.768 55.768 54.336 1.433 RESID 110 (D): CB 42.724 42.724 43.479 -0.755 RESID 110 (D): H 7.807 7.807 7.642 0.165 RESID 111 (G): N 114.046 114.046 110.267 3.779 RESID 111 (G): CA 41.845 41.845 44.321 -2.476 RESID 111 (G): H 8.554 8.554 7.400 1.154 RESID 112 (P): HA 4.552 4.552 4.019 0.533 RESID 112 (P): C 174.967 174.967 175.785 -0.818 RESID 112 (P): CA 61.222 61.222 62.766 -1.544 RESID 112 (P): CB 35.056 35.056 32.186 2.870 RESID 113 (W): N 123.139 123.139 122.890 0.249 RESID 113 (W): HA 4.650 4.650 4.843 -0.193 RESID 113 (W): C 174.604 174.604 175.371 -0.767 RESID 113 (W): CA 58.154 58.154 56.707 1.447 RESID 113 (W): CB 27.048 27.048 31.156 -4.108 RESID 113 (W): H 8.671 8.671 8.560 0.111 RESID 114 (D): N 121.440 121.440 119.328 2.112 RESID 114 (D): HA 4.930 4.930 4.830 0.100 RESID 114 (D): C 176.979 176.979 176.124 0.855 RESID 114 (D): CA 52.223 52.223 52.760 -0.537 RESID 114 (D): CB 43.192 43.192 42.231 0.961 RESID 114 (D): H 6.950 6.950 8.147 -1.197 RESID 115 (V): N 118.386 118.386 119.774 -1.388 RESID 115 (V): HA 3.825 3.825 3.703 0.122 RESID 115 (V): C 177.760 177.760 177.955 -0.195 RESID 115 (V): CA 65.611 65.611 65.822 -0.211 RESID 115 (V): CB 31.657 31.657 32.144 -0.487 RESID 115 (V): H 8.181 8.181 8.304 -0.123 RESID 116 (M): N 120.354 120.354 119.226 1.128 RESID 116 (M): HA 4.284 4.284 4.159 0.125 RESID 116 (M): C 179.336 179.336 178.133 1.203 RESID 116 (M): CA 57.392 57.392 58.723 -1.331 RESID 116 (M): CB 30.450 30.450 32.301 -1.851 RESID 116 (M): H 7.661 7.661 7.966 -0.305 RESID 117 (L): N 125.774 125.774 119.826 5.948 RESID 117 (L): HA 4.129 4.129 4.090 0.039 RESID 117 (L): C 178.399 178.399 177.954 0.445 RESID 117 (L): CA 58.353 58.353 58.682 -0.329 RESID 117 (L): CB 40.392 40.392 41.525 -1.133 RESID 117 (L): H 8.179 8.179 8.905 -0.726 RESID 118 (K): N 118.471 118.471 118.834 -0.363 RESID 118 (K): HA 3.824 3.824 3.959 -0.135 RESID 118 (K): C 178.259 178.259 179.091 -0.832 RESID 118 (K): CA 60.497 60.497 60.022 0.475 RESID 118 (K): CB 32.355 32.355 32.305 0.050 RESID 118 (K): H 7.359 7.359 7.485 -0.126 RESID 119 (R): N 117.838 117.838 118.697 -0.859 RESID 119 (R): HA 4.158 4.158 4.291 -0.133 RESID 119 (R): C 180.132 180.132 179.198 0.934 RESID 119 (R): CA 59.535 59.535 59.415 0.120 RESID 119 (R): CB 29.994 29.994 30.316 -0.322 RESID 119 (R): H 8.316 8.316 8.012 0.304 RESID 120 (S): N 117.258 117.258 116.799 0.459 RESID 120 (S): HA 4.374 4.374 4.277 0.097 RESID 120 (S): C 176.034 176.034 176.821 -0.787 RESID 120 (S): CA 62.728 62.728 62.349 0.379 RESID 120 (S): CB 63.050 63.050 62.891 0.159 RESID 120 (S): H 8.598 8.598 8.177 0.421 RESID 121 (L): N 125.307 125.307 121.824 3.483 RESID 121 (L): HA 4.192 4.192 4.126 0.066 RESID 121 (L): C 179.621 179.621 178.543 1.078 RESID 121 (L): CA 58.894 58.894 58.130 0.764 RESID 121 (L): CB 41.188 41.188 41.477 -0.289 RESID 121 (L): H 8.250 8.250 8.018 0.232 RESID 122 (W): N 120.444 120.444 119.545 0.899 RESID 122 (W): HA 4.368 4.368 4.367 0.001 RESID 122 (W): C 176.943 176.943 178.695 -1.752 RESID 122 (W): CA 61.452 61.452 61.607 -0.155 RESID 122 (W): CB 29.823 29.823 29.140 0.683 RESID 122 (W): H 7.873 7.873 7.753 0.120 RESID 123 (C): N 120.188 120.188 119.331 0.857 RESID 123 (C): HA 4.264 4.264 4.260 0.004 RESID 123 (C): C 176.875 176.875 176.923 -0.048 RESID 123 (C): CA 60.573 60.573 62.834 -2.261 RESID 123 (C): CB 25.642 25.642 27.018 -1.376 RESID 123 (C): H 8.271 8.271 8.049 0.222 RESID 124 (C): N 116.760 116.760 119.598 -2.838 RESID 124 (C): HA 3.880 3.880 4.012 -0.132 RESID 124 (C): C 175.810 175.810 176.900 -1.090 RESID 124 (C): CA 65.646 65.646 64.550 1.095 RESID 124 (C): CB 28.069 28.069 27.774 0.295 RESID 124 (C): H 8.208 8.208 8.137 0.071 RESID 125 (I): N 121.167 121.167 121.191 -0.024 RESID 125 (I): HA 3.580 3.580 3.775 -0.195 RESID 125 (I): C 179.302 179.302 177.599 1.703 RESID 125 (I): CA 67.663 67.663 65.966 1.697 RESID 125 (I): CB 37.988 37.988 37.536 0.452 RESID 125 (I): H 8.073 8.073 8.463 -0.390 RESID 126 (D): N 124.812 124.812 120.355 4.457 RESID 126 (D): HA 4.622 4.622 4.543 0.079 RESID 126 (D): C 178.091 178.091 179.088 -0.997 RESID 126 (D): CA 58.885 58.885 57.340 1.545 RESID 126 (D): CB 40.408 40.408 40.371 0.037 RESID 126 (D): H 8.778 8.778 7.819 0.959 RESID 127 (L): N 122.531 122.531 119.932 2.599 RESID 127 (L): HA 3.841 3.841 3.846 -0.005 RESID 127 (L): C 179.582 179.582 178.948 0.634 RESID 127 (L): CA 58.632 58.632 57.846 0.786 RESID 127 (L): CB 42.680 42.680 41.587 1.093 RESID 127 (L): H 8.888 8.888 7.320 1.568 RESID 128 (I): N 121.311 121.311 118.981 2.330 RESID 128 (I): HA 3.938 3.938 3.701 0.237 RESID 128 (I): C 176.725 176.725 178.210 -1.485 RESID 128 (I): CA 60.922 60.922 64.942 -4.019 RESID 128 (I): CB 38.971 38.971 37.232 1.739 RESID 128 (I): H 7.469 7.469 7.814 -0.345 RESID 129 (N): N 122.727 122.727 118.147 4.580 RESID 129 (N): HA 4.582 4.582 4.387 0.195 RESID 129 (N): C 177.132 177.132 177.204 -0.072 RESID 129 (N): CA 52.982 52.982 56.598 -3.616 RESID 129 (N): CB 38.792 38.792 38.289 0.503 RESID 129 (N): H 8.173 8.173 8.452 -0.279 RESID 130 (I): N 120.527 120.527 121.590 -1.063 RESID 130 (I): HA 4.305 4.305 2.277 2.028 RESID 130 (I): C 175.796 175.796 177.192 -1.396 RESID 130 (I): CA 61.246 61.246 63.453 -2.207 RESID 130 (I): CB 38.797 38.797 37.575 1.222 RESID 130 (I): H 8.096 8.096 7.388 0.708 RESID 131 (D): N 122.165 122.165 122.027 0.138 RESID 131 (D): HA 4.416 4.416 4.013 0.403 RESID 131 (D): C 176.750 176.750 178.362 -1.612 RESID 131 (D): CA 55.955 55.955 57.901 -1.946 RESID 131 (D): CB 41.117 41.117 40.732 0.385 RESID 131 (D): H 8.157 8.157 7.788 0.369 RESID 132 (K): N 119.537 119.537 117.767 1.770 RESID 132 (K): HA 4.373 4.373 3.951 0.422 RESID 132 (K): C 176.405 176.405 178.062 -1.657 RESID 132 (K): CA 55.699 55.699 59.185 -3.486 RESID 132 (K): CB 32.822 32.822 32.173 0.649 RESID 132 (K): H 8.023 8.023 7.604 0.419 RESID 133 (L): N 120.242 120.242 119.727 0.515 RESID 133 (L): HA 4.158 4.158 4.260 -0.102 RESID 133 (L): C 178.449 178.449 179.625 -1.176 RESID 133 (L): CA 57.538 57.538 58.093 -0.555 RESID 133 (L): CB 41.572 41.572 42.697 -1.125 RESID 133 (L): H 8.024 8.024 7.543 0.481 RESID 134 (Q): N 117.985 117.985 117.583 0.402 RESID 134 (Q): HA 4.018 4.018 3.790 0.228 RESID 134 (Q): C 179.500 179.500 176.846 2.654 RESID 134 (Q): CA 58.175 58.175 57.866 0.309 RESID 134 (Q): CB 29.102 29.102 28.175 0.927 RESID 134 (Q): H 8.536 8.536 8.193 0.343 RESID 135 (W): N 115.550 115.550 115.756 -0.206 RESID 135 (W): HA 4.991 4.991 4.886 0.105 RESID 135 (W): C 175.170 175.170 175.250 -0.080 RESID 135 (W): CA 59.426 59.426 56.015 3.411 RESID 135 (W): CB 26.894 26.894 28.262 -1.368 RESID 135 (W): H 7.727 7.727 7.328 0.399 RESID 136 (K): N 119.841 119.841 120.306 -0.465 RESID 136 (K): HA 3.830 3.830 4.029 -0.199 RESID 136 (K): C 178.330 178.330 178.717 -0.387 RESID 136 (K): CA 60.194 60.194 60.260 -0.066 RESID 136 (K): CB 32.902 32.902 32.462 0.440 RESID 136 (K): H 6.580 6.580 7.853 -1.273 RESID 137 (E): N 115.250 115.250 116.090 -0.840 RESID 137 (E): HA 4.177 4.177 4.146 0.031 RESID 137 (E): C 176.698 176.698 177.086 -0.388 RESID 137 (E): CA 57.766 57.766 58.366 -0.600 RESID 137 (E): CB 29.221 29.221 29.341 -0.120 RESID 137 (E): H 8.549 8.549 8.745 -0.196 RESID 138 (N): N 116.578 116.578 115.630 0.948 RESID 138 (N): HA 4.943 4.943 4.739 0.204 RESID 138 (N): C 173.448 173.448 174.360 -0.912 RESID 138 (N): CA 52.681 52.681 53.452 -0.771 RESID 138 (N): CB 40.833 40.833 39.502 1.331 RESID 138 (N): H 8.337 8.337 7.659 0.678 RESID 139 (I): N 120.835 120.835 119.884 0.951 RESID 139 (I): HA 4.339 4.339 4.242 0.097 RESID 139 (I): C 175.219 175.219 174.880 0.339 RESID 139 (I): CA 60.867 60.867 60.349 0.518 RESID 139 (I): CB 40.270 40.270 39.917 0.353 RESID 139 (I): H 7.138 7.138 7.218 -0.080 RESID 140 (M): N 123.319 123.319 121.669 1.650 RESID 140 (M): HA 4.324 4.324 4.431 -0.107 RESID 140 (M): C 177.931 177.931 177.093 0.838 RESID 140 (M): CA 58.511 58.511 55.367 3.144 RESID 140 (M): CB 65.156 65.156 64.395 0.761 RESID 140 (M): H 8.714 8.714 8.365 0.349 RESID 141 (L): N 120.610 120.610 123.908 -3.298 RESID 141 (L): HA 4.047 4.047 3.998 0.049 RESID 141 (L): C 177.281 177.281 178.777 -1.496 RESID 141 (L): CA 58.362 58.362 58.553 -0.191 RESID 141 (L): H 8.333 8.333 8.879 -0.546 RESID 142 (D): N 121.268 121.268 120.312 0.956 RESID 142 (D): HA 4.415 4.415 4.397 0.018 RESID 142 (D): C 175.916 175.916 178.063 -2.147 RESID 142 (D): CA 54.678 54.678 58.689 -4.011 RESID 142 (D): CB 68.329 68.329 68.508 -0.179 RESID 142 (D): H 8.199 8.199 8.212 -0.013 RESID 143 (L): N 120.218 120.218 122.788 -2.570 RESID 143 (L): HA 4.108 4.108 4.026 0.082 RESID 143 (L): C 176.205 176.205 178.686 -2.481 RESID 143 (L): CA 57.314 57.314 58.534 -1.220 RESID 143 (L): CB 39.700 39.700 41.885 -2.185 RESID 143 (L): H 7.858 7.858 8.040 -0.182 RESID 144 (I): N 121.582 121.582 125.387 -3.805 RESID 144 (I): HA 4.083 4.083 3.714 0.369 RESID 144 (I): C 177.130 177.130 177.804 -0.674 RESID 144 (I): CA 60.697 60.697 66.403 -5.707 RESID 144 (I): CB 38.565 38.565 37.666 0.899 RESID 144 (I): H 7.948 7.948 8.102 -0.154 RESID 145 (E): N 120.974 120.974 121.365 -0.391 RESID 145 (E): HA 4.049 4.049 4.217 -0.168 RESID 145 (E): C 179.664 179.664 178.800 0.864 RESID 145 (E): CA 59.673 59.673 59.438 0.235 RESID 145 (E): CB 29.521 29.521 29.723 -0.202 RESID 145 (E): H 7.869 7.869 7.873 -0.004 RESID 146 (Q): N 118.520 118.520 120.737 -2.217 RESID 146 (Q): HA 4.034 4.034 4.015 0.019 RESID 146 (Q): C 178.820 178.820 177.730 1.090 RESID 146 (Q): CA 58.720 58.720 59.277 -0.557 RESID 146 (Q): CB 29.312 29.312 28.405 0.907 RESID 146 (Q): H 8.407 8.407 7.416 0.991 RESID 147 (G): N 108.998 108.998 109.620 -0.622 RESID 147 (G): HA 3.471 3.471 3.815 -0.344 RESID 147 (G): C 175.794 175.794 176.554 -0.760 RESID 147 (G): CA 47.525 47.525 48.171 -0.646 RESID 147 (G): CB 41.801 41.801 41.550 0.251 RESID 147 (G): H 8.059 8.059 7.539 0.520 RESID 148 (D): N 124.022 124.022 118.736 5.286 RESID 148 (D): HA 4.342 4.342 4.145 0.197 RESID 148 (D): C 175.607 175.607 178.536 -2.929 RESID 148 (D): CA 57.252 57.252 57.426 -0.174 RESID 148 (D): CB 39.918 39.918 40.391 -0.473 RESID 148 (D): H 8.522 8.522 8.550 -0.028 RESID 149 (E): N 121.333 121.333 119.942 1.391 RESID 149 (E): HA 4.008 4.008 3.955 0.053 RESID 149 (E): C 175.652 175.652 178.745 -3.093 RESID 149 (E): CA 59.394 59.394 59.618 -0.224 RESID 149 (E): CB 32.048 32.048 32.253 -0.205 RESID 149 (E): H 7.768 7.768 8.091 -0.323 RESID 150 (L): N 120.820 120.820 119.167 1.653 RESID 150 (L): HA 3.718 3.718 4.040 -0.322 RESID 150 (L): C 179.476 179.476 179.428 0.048 RESID 150 (L): CA 57.656 57.656 57.928 -0.272 RESID 150 (L): CB 28.936 28.936 29.688 -0.751 RESID 150 (L): H 8.113 8.113 7.276 0.837 RESID 151 (Q): N 118.698 118.698 119.269 -0.571 RESID 151 (Q): HA 3.990 3.990 3.694 0.296 RESID 151 (Q): C 178.418 178.418 177.973 0.445 RESID 151 (Q): CA 58.570 58.570 59.383 -0.813 RESID 151 (Q): CB 38.409 38.409 37.514 0.895 RESID 151 (Q): H 8.282 8.282 7.552 0.730 RESID 152 (E): N 120.750 120.750 120.050 0.700 RESID 152 (E): HA 4.035 4.035 3.963 0.072 RESID 152 (E): C 178.916 178.916 178.858 0.058 RESID 152 (E): CA 59.223 59.223 59.357 -0.134 RESID 152 (E): CB 29.322 29.322 29.194 0.128 RESID 152 (E): H 7.499 7.499 8.209 -0.710 RESID 153 (V): N 120.317 120.317 120.442 -0.125 RESID 153 (V): HA 3.695 3.695 3.794 -0.099 RESID 153 (V): C 178.846 178.846 178.149 0.697 RESID 153 (V): CA 65.832 65.832 66.549 -0.717 RESID 153 (V): CB 31.921 31.921 31.715 0.205 RESID 153 (V): H 7.763 7.763 8.418 -0.655 RESID 154 (L): N 121.374 121.374 119.385 1.989 RESID 154 (L): HA 3.917 3.917 3.856 0.062 RESID 154 (L): C 178.836 178.836 178.390 0.446 RESID 154 (L): CA 57.439 57.439 59.717 -2.278 RESID 154 (L): CB 41.797 41.797 41.851 -0.054 RESID 154 (L): H 7.731 7.731 7.945 -0.214 RESID 155 (A): N 121.695 121.695 123.874 -2.179 RESID 155 (A): HA 4.145 4.145 3.797 0.348 RESID 155 (A): C 179.502 179.502 179.736 -0.234 RESID 155 (A): CA 54.175 54.175 55.321 -1.146 RESID 155 (A): CB 18.499 18.499 18.657 -0.158 RESID 155 (A): H 7.896 7.896 7.709 0.187 RESID 156 (M): N 117.652 117.652 118.794 -1.142 RESID 156 (M): HA 4.228 4.228 3.908 0.320 RESID 156 (M): C 177.366 177.366 178.189 -0.823 RESID 156 (M): CA 57.306 57.306 59.302 -1.996 RESID 156 (M): CB 32.373 32.373 32.542 -0.169 RESID 156 (M): H 7.778 7.778 8.267 -0.489 RESID 157 (N): N 117.853 117.853 117.262 0.591 RESID 157 (N): HA 4.588 4.588 4.168 0.420 RESID 157 (N): C 175.211 175.211 177.717 -2.506 RESID 157 (N): CA 54.068 54.068 57.191 -3.123 RESID 157 (N): CB 39.125 39.125 38.256 0.869 RESID 157 (N): H 8.009 8.009 8.393 -0.384 RESID 158 (N): N 117.684 117.684 117.537 0.147 RESID 158 (N): HA 4.612 4.612 4.327 0.285 RESID 158 (N): C 174.669 174.669 177.236 -2.567 RESID 158 (N): CA 53.554 53.554 56.188 -2.634 RESID 158 (N): CB 39.343 39.343 37.953 1.390 RESID 158 (N): H 7.951 7.951 8.844 -0.893 RESID 159 (N): N 119.399 119.399 117.287 2.112 RESID 159 (N): HA 4.583 4.583 4.401 0.182 RESID 159 (N): C 175.563 175.563 177.708 -2.145 RESID 159 (N): CA 53.901 53.901 56.758 -2.857 RESID 159 (N): CB 38.425 38.425 38.061 0.364 RESID 159 (N): H 8.319 8.319 7.602 0.717 RESID 160 (S): N 115.453 115.453 117.181 -1.728 RESID 160 (S): HA 4.324 4.324 4.083 0.241 RESID 160 (S): C 174.952 174.952 177.112 -2.160 RESID 160 (S): CA 58.851 58.851 61.350 -2.499 RESID 160 (S): CB 63.704 63.704 62.870 0.834 RESID 160 (S): H 8.297 8.297 7.468 0.829 RESID 161 (G): N 110.851 110.851 106.875 3.976 RESID 161 (G): HA 4.146 4.146 4.075 0.071 RESID 161 (G): C 173.974 173.974 177.788 -3.814 RESID 161 (G): CA 45.348 45.348 48.226 -2.878 RESID 161 (G): CB 42.245 42.245 41.847 0.398 RESID 161 (G): H 8.328 8.328 8.388 -0.060 RESID 162 (E): N 120.859 120.859 118.846 2.013 RESID 162 (E): HA 4.211 4.211 4.229 -0.018 RESID 162 (E): C 177.522 177.522 177.695 -0.173 RESID 162 (E): CA 56.065 56.065 58.911 -2.846 RESID 162 (E): CB 29.852 29.852 29.173 0.679 RESID 162 (E): H 8.244 8.244 7.983 0.261 RESID 163 (L): N 124.226 124.226 117.978 6.248 RESID 163 (L): HA 3.889 3.889 4.329 -0.440 RESID 163 (L): C 178.043 178.043 176.851 1.192 RESID 163 (L): CA 57.163 57.163 54.660 2.503 RESID 163 (L): CB 41.840 41.840 42.112 -0.272 RESID 163 (L): H 8.337 8.337 7.849 0.488 RESID 164 (D): N 116.994 116.994 118.887 -1.893 RESID 164 (D): HA 4.327 4.327 4.256 0.071 RESID 164 (D): C 176.423 176.423 176.850 -0.427 RESID 164 (D): CA 55.427 55.427 54.806 0.621 RESID 164 (D): H 8.188 8.188 7.677 0.511 RESID 165 (D): N 118.967 118.967 119.407 -0.440 RESID 165 (D): HA 4.443 4.443 4.407 0.036 RESID 165 (D): C 175.654 175.654 176.209 -0.555 RESID 165 (D): CA 54.707 54.707 55.104 -0.397 RESID 165 (D): CB 40.973 40.973 41.341 -0.368 RESID 165 (D): H 7.701 7.701 7.991 -0.290 RESID 166 (I): N 122.002 122.002 119.411 2.591 RESID 166 (I): HA 4.049 4.049 4.002 0.047 RESID 166 (I): C 175.180 175.180 175.130 0.050 RESID 166 (I): CA 60.396 60.396 59.698 0.698 RESID 166 (I): CB 39.185 39.185 37.667 1.518 RESID 166 (I): H 7.388 7.388 7.181 0.207 N HA C CA CB H RESID 3 (S): 1.707 -0.098 0.166 0.086 -0.218 -0.260 RESID 4 (N): 3.294 -0.097 -0.540 -0.666 0.000 0.209 RESID 5 (A): 0.521 -0.247 -0.414 0.785 -0.494 1.380 RESID 6 (A): -3.549 -0.177 1.047 0.191 -0.154 0.401 RESID 7 (R): 1.613 -0.247 0.897 -0.235 -0.840 -0.492 RESID 8 (V): 4.045 -0.466 -0.413 0.646 -0.107 -0.027 RESID 9 (V): -0.128 -0.192 -0.372 0.494 0.312 0.427 RESID 10 (A): 0.817 -0.105 -2.510 -0.078 -0.511 -0.795 RESID 11 (T): 0.942 -0.171 -0.944 -0.155 0.097 -0.396 RESID 12 (A): 1.491 -0.083 0.046 0.812 0.637 0.507 RESID 13 (K): 0.124 -0.281 1.793 -0.218 -0.042 0.312 RESID 14 (D): 2.516 -0.050 1.070 0.642 -0.404 0.043 RESID 15 (F): 1.498 0.093 0.528 0.778 -1.502 0.390 RESID 16 (D): 1.820 -0.438 0.706 0.689 1.241 0.441 RESID 17 (K): -1.881 -0.083 0.531 0.056 -0.052 0.214 RESID 18 (V): -6.369 0.476 0.360 -2.077 -1.000 -0.119 RESID 19 (G): 1.014 ----- 0.454 0.430 ----- 0.027 RESID 20 (L): 2.156 0.315 0.959 -0.535 0.202 -0.208 RESID 21 (G): -1.815 ----- 0.269 -0.074 ----- 0.038 RESID 22 (I): -0.812 0.185 -1.529 -3.554 -1.954 0.309 RESID 23 (I): 0.457 -0.069 -0.130 1.895 0.176 -0.493 RESID 24 (G): -4.458 ----- -0.720 0.932 ----- -0.365 RESID 25 (Y): 0.142 0.006 -1.095 0.285 0.242 -0.310 RESID 26 (Y): 0.072 -0.026 0.708 1.871 -0.713 0.019 RESID 27 (L): -0.961 0.478 0.107 0.155 1.535 0.365 RESID 28 (Q): 1.252 -0.157 -0.988 1.685 0.418 -0.101 RESID 29 (L): 0.774 -0.156 1.626 0.889 0.667 0.713 RESID 30 (Y): -0.640 0.157 -1.529 -0.739 1.566 -0.165 RESID 31 (A): 0.592 -0.167 -0.481 0.608 0.025 0.498 RESID 32 (V): -2.022 -0.181 -1.081 0.584 0.227 0.311 RESID 33 (E): -0.696 -0.213 1.084 0.163 -0.861 -0.266 RESID 34 (L): -0.663 -0.084 1.543 -0.248 0.511 0.551 RESID 35 (I): 2.229 -0.015 -0.375 0.215 0.921 0.281 RESID 36 (L): -4.098 -0.035 -0.044 -1.437 -1.040 0.798 RESID 37 (S): 2.729 -0.114 -0.372 0.293 -0.092 -0.457 RESID 38 (E): 1.739 0.115 -0.598 -0.644 0.008 -0.350 RESID 39 (E): 3.253 -0.086 0.899 0.088 0.090 0.046 RESID 40 (D): -0.132 -0.073 -0.416 -0.821 -0.800 0.427 RESID 41 (R): -2.094 -0.175 0.825 -0.439 -1.881 -1.035 RESID 42 (S): 2.230 -0.372 0.127 1.010 0.464 0.100 RESID 43 (Q): -1.347 0.031 1.089 -0.701 -0.808 0.156 RESID 44 (E): 0.273 -0.126 0.947 0.669 -0.730 1.074 RESID 45 (M): 3.730 0.246 -0.590 -1.761 -0.090 -0.201 RESID 46 (T): 3.807 -0.302 0.249 0.016 -0.234 -0.364 RESID 47 (A): 1.030 -0.086 0.554 0.507 -0.678 0.527 RESID 48 (L): 1.362 0.139 -0.441 0.209 -0.452 -0.133 RESID 49 (A): 0.516 -0.036 -0.655 0.606 -1.013 0.326 RESID 50 (T): -1.254 -0.129 -0.657 -0.389 0.406 0.442 RESID 51 (E): 1.491 0.179 0.907 0.076 0.011 0.171 RESID 52 (L): 2.359 -0.127 -0.193 0.298 0.244 1.161 RESID 53 (L): 0.333 0.158 1.046 0.488 0.279 0.773 RESID 54 (D): 2.079 -0.016 1.145 0.006 -0.054 0.141 RESID 55 (T): 4.019 -0.177 0.309 0.044 0.010 1.029 RESID 56 (I): 2.730 -0.072 0.136 -0.641 0.871 0.638 RESID 57 (E): -0.080 0.106 0.561 -0.547 -0.488 0.029 RESID 58 (A): 0.047 -0.074 0.352 0.108 -0.457 -0.127 RESID 59 (F): 1.569 -0.045 -0.094 0.064 -0.319 -0.605 RESID 60 (K): -2.229 -0.164 1.289 0.655 -0.083 -0.755 RESID 61 (K): 0.982 -0.044 0.049 -0.496 0.325 -0.328 RESID 62 (E): 4.703 -0.115 1.158 0.180 -0.218 0.390 RESID 63 (I): 1.185 -0.494 0.690 1.136 -2.405 0.390 RESID 64 (G): -1.571 ----- 0.239 -1.081 ----- -0.612 RESID 65 (G): 1.077 ----- -0.511 0.423 ----- -0.495 RESID 66 (E): 2.086 0.071 0.180 -1.649 0.179 -0.515 RESID 67 (S): 5.534 -0.274 -0.586 -1.162 0.072 -0.031 RESID 68 (E): 0.103 0.069 -1.644 -2.295 0.588 -0.597 RESID 69 (A): 3.021 -0.148 -0.434 -1.977 1.200 -0.179 RESID 70 (E): 3.833 0.139 1.870 -1.637 0.345 0.641 RESID 71 (D): 2.215 0.055 -0.417 -2.122 -0.399 0.729 RESID 72 (S): 3.218 -0.377 1.368 1.332 0.633 0.202 RESID 73 (D): -2.589 -0.201 0.625 0.325 1.088 -0.435 RESID 74 (K): 3.422 -0.273 -0.949 -0.907 -1.360 0.722 RESID 75 (S): 1.023 -0.067 -0.475 -0.900 -0.033 0.147 RESID 76 (L): 0.623 -0.013 0.609 -0.510 -0.235 0.271 RESID 77 (H): 1.911 0.202 0.855 -1.254 0.634 -0.230 RESID 78 (V): 1.483 -0.025 -0.078 -0.128 0.380 0.347 RESID 79 (M): 0.499 -0.091 2.724 -0.090 1.932 0.388 RESID 80 (N): 0.112 -0.367 1.290 0.297 1.163 -0.181 RESID 81 (T): -1.187 -0.009 -1.212 -0.688 0.345 0.207 RESID 82 (L): -0.853 -0.061 -0.520 -1.174 0.401 0.118 RESID 83 (I): 3.083 -0.201 -1.135 -0.516 -0.520 0.280 RESID 84 (H): 0.153 0.085 0.013 -0.562 0.954 -1.432 RESID 85 (D): 2.595 -0.184 -1.306 -0.169 0.206 0.506 RESID 86 (Q): -4.165 -0.151 0.312 -0.847 0.358 0.262 RESID 87 (E): 1.344 0.347 -0.040 -0.526 0.245 0.222 RESID 88 (K): -0.242 -0.284 -1.459 0.583 0.025 -0.812 RESID 89 (A): 0.453 -0.307 -1.407 0.822 0.740 0.509 RESID 90 (K): -1.150 1.402 -0.758 0.031 1.402 -0.680 RESID 91 (I): -1.435 -0.208 0.564 -1.268 -0.314 -0.054 RESID 92 (Y): 1.462 -0.007 0.164 -0.043 0.879 0.823 RESID 93 (M): -2.185 -0.087 2.394 -0.563 -1.355 -0.375 RESID 94 (L): 4.440 -0.079 -0.495 0.070 0.712 0.463 RESID 95 (N): 3.070 -0.159 0.590 0.323 ----- 0.657 RESID 96 (F): 0.969 0.243 1.243 0.256 ----- -0.024 RESID 97 (T): 0.526 -0.476 -0.661 1.037 -0.152 -0.459 RESID 98 (M): -0.818 -0.098 -0.512 0.371 0.550 0.127 RESID 99 (S): -1.769 -0.056 -0.616 0.869 -0.251 -0.269 RESID 100 (L): 2.126 -0.069 -0.682 0.620 0.176 -0.362 RESID 101 (Y): 1.255 -0.047 -0.577 1.054 2.651 0.046 RESID 102 (N): 1.696 -0.006 1.232 -0.247 ----- -0.137 RESID 103 (E): -0.194 0.028 0.015 -0.008 -0.160 -0.386 RESID 104 (K): 1.416 0.007 -0.401 -1.956 -3.187 0.750 RESID 105 (L): 2.300 -0.121 1.483 0.675 1.144 0.614 RESID 106 (K): 0.104 0.293 -0.491 0.293 -0.235 -0.508 RESID 107 (Q): 4.270 -0.095 -0.654 0.544 -1.036 0.077 RESID 108 (L): 1.672 -0.686 0.500 1.000 0.267 0.960 RESID 109 (K): 1.935 0.075 0.744 -0.035 -0.102 -0.549 RESID 110 (D): 3.814 -0.405 2.163 1.433 -0.755 0.165 RESID 111 (G): 3.779 ----- ----- -2.476 ----- 1.154 RESID 112 (P): ----- 0.533 -0.818 -1.544 2.870 ----- RESID 113 (W): 0.249 -0.193 -0.767 1.447 -4.108 0.111 RESID 114 (D): 2.112 0.100 0.855 -0.537 0.961 -1.197 RESID 115 (V): -1.388 0.122 -0.195 -0.211 -0.487 -0.123 RESID 116 (M): 1.128 0.125 1.203 -1.331 -1.851 -0.305 RESID 117 (L): 5.948 0.039 0.445 -0.329 -1.133 -0.726 RESID 118 (K): -0.363 -0.135 -0.832 0.475 0.050 -0.126 RESID 119 (R): -0.859 -0.133 0.934 0.120 -0.322 0.304 RESID 120 (S): 0.459 0.097 -0.787 0.379 0.159 0.421 RESID 121 (L): 3.483 0.066 1.078 0.764 -0.289 0.232 RESID 122 (W): 0.899 0.001 -1.752 -0.155 0.683 0.120 RESID 123 (C): 0.857 0.004 -0.048 -2.261 -1.376 0.222 RESID 124 (C): -2.838 -0.132 -1.090 1.095 0.295 0.071 RESID 125 (I): -0.024 -0.195 1.703 1.697 0.452 -0.390 RESID 126 (D): 4.457 0.079 -0.997 1.545 0.037 0.959 RESID 127 (L): 2.599 -0.005 0.634 0.786 1.093 1.568 RESID 128 (I): 2.330 0.237 -1.485 -4.019 1.739 -0.345 RESID 129 (N): 4.580 0.195 -0.072 -3.616 0.503 -0.279 RESID 130 (I): -1.063 2.028 -1.396 -2.207 1.222 0.708 RESID 131 (D): 0.138 0.403 -1.612 -1.946 0.385 0.369 RESID 132 (K): 1.770 0.422 -1.657 -3.486 0.649 0.419 RESID 133 (L): 0.515 -0.102 -1.176 -0.555 -1.125 0.481 RESID 134 (Q): 0.402 0.228 2.654 0.309 0.927 0.343 RESID 135 (W): -0.206 0.105 -0.080 3.411 -1.368 0.399 RESID 136 (K): -0.465 -0.199 -0.387 -0.066 0.440 -1.273 RESID 137 (E): -0.840 0.031 -0.388 -0.600 -0.120 -0.196 RESID 138 (N): 0.948 0.204 -0.912 -0.771 1.331 0.678 RESID 139 (I): 0.951 0.097 0.339 0.518 0.353 -0.080 RESID 140 (M): 1.650 -0.107 0.838 3.144 0.761 0.349 RESID 141 (L): -3.298 0.049 -1.496 -0.191 ----- -0.546 RESID 142 (D): 0.956 0.018 -2.147 -4.011 -0.179 -0.013 RESID 143 (L): -2.570 0.082 -2.481 -1.220 -2.185 -0.182 RESID 144 (I): -3.805 0.369 -0.674 -5.707 0.899 -0.154 RESID 145 (E): -0.391 -0.168 0.864 0.235 -0.202 -0.004 RESID 146 (Q): -2.217 0.019 1.090 -0.557 0.907 0.991 RESID 147 (G): -0.622 -0.344 -0.760 -0.646 0.251 0.520 RESID 148 (D): 5.286 0.197 -2.929 -0.174 -0.473 -0.028 RESID 149 (E): 1.391 0.053 -3.093 -0.224 -0.205 -0.323 RESID 150 (L): 1.653 -0.322 0.048 -0.272 -0.751 0.837 RESID 151 (Q): -0.571 0.296 0.445 -0.813 0.895 0.730 RESID 152 (E): 0.700 0.072 0.058 -0.134 0.128 -0.710 RESID 153 (V): -0.125 -0.099 0.697 -0.717 0.205 -0.655 RESID 154 (L): 1.989 0.062 0.446 -2.278 -0.054 -0.214 RESID 155 (A): -2.179 0.348 -0.234 -1.146 -0.158 0.187 RESID 156 (M): -1.142 0.320 -0.823 -1.996 -0.169 -0.489 RESID 157 (N): 0.591 0.420 -2.506 -3.123 0.869 -0.384 RESID 158 (N): 0.147 0.285 -2.567 -2.634 1.390 -0.893 RESID 159 (N): 2.112 0.182 -2.145 -2.857 0.364 0.717 RESID 160 (S): -1.728 0.241 -2.160 -2.499 0.834 0.829 RESID 161 (G): 3.976 0.071 -3.814 -2.878 0.398 -0.060 RESID 162 (E): 2.013 -0.018 -0.173 -2.846 0.679 0.261 RESID 163 (L): 6.248 -0.440 1.192 2.503 -0.272 0.488 RESID 164 (D): -1.893 0.071 -0.427 0.621 ----- 0.511 RESID 165 (D): -0.440 0.036 -0.555 -0.397 -0.368 -0.290 RESID 166 (I): 2.591 0.047 0.050 0.698 1.518 0.207 DATA CS_STAT_INFO N RMS: 2.221 ppm Count: 195 Average Difference: -0.644 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 206 Average Difference: -0.012 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 194 Average Difference: 0.028 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 199 Average Difference: 0.198 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 177 Average Difference: -0.067 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 196 Average Difference: -0.104 +/- 0.500 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 124.246 -1.801 RESID 2 (A): HA 4.045 4.045 4.040 0.005 RESID 2 (A): C 179.992 179.992 179.015 0.977 RESID 2 (A): CA 55.140 55.140 54.701 0.439 RESID 2 (A): CB 18.482 18.482 17.929 0.553 RESID 2 (A): H 8.545 8.545 8.542 0.003 RESID 3 (S): N 115.544 115.544 113.731 1.813 RESID 3 (S): HA 4.030 4.030 4.037 -0.007 RESID 3 (S): C 176.584 176.584 176.351 0.233 RESID 3 (S): CA 60.748 60.748 61.321 -0.573 RESID 3 (S): CB 62.416 62.416 62.782 -0.366 RESID 3 (S): H 8.009 8.009 8.489 -0.480 RESID 4 (N): N 123.103 123.103 119.839 3.264 RESID 4 (N): HA 4.318 4.318 4.467 -0.149 RESID 4 (N): C 176.215 176.215 176.885 -0.670 RESID 4 (N): CA 55.580 55.580 56.011 -0.431 RESID 4 (N): CB 38.154 38.154 38.326 -0.172 RESID 4 (N): H 7.965 7.965 7.747 0.218 RESID 5 (A): N 122.314 122.314 121.579 0.735 RESID 5 (A): HA 3.560 3.560 3.896 -0.336 RESID 5 (A): C 178.543 178.543 178.831 -0.288 RESID 5 (A): CA 55.774 55.774 55.327 0.447 RESID 5 (A): CB 17.638 17.638 18.089 -0.451 RESID 5 (A): H 8.721 8.721 7.572 1.149 RESID 6 (A): N 117.886 117.886 121.415 -3.529 RESID 6 (A): HA 3.784 3.784 3.922 -0.138 RESID 6 (A): C 180.378 180.378 179.318 1.060 RESID 6 (A): CA 55.240 55.240 54.934 0.306 RESID 6 (A): CB 17.890 17.890 18.035 -0.145 RESID 6 (A): H 7.891 7.891 7.412 0.479 RESID 7 (R): N 120.992 120.992 119.384 1.608 RESID 7 (R): HA 3.770 3.770 4.023 -0.253 RESID 7 (R): C 179.531 179.531 178.573 0.958 RESID 7 (R): CA 59.249 59.249 59.450 -0.201 RESID 7 (R): CB 29.546 29.546 30.363 -0.817 RESID 7 (R): H 7.503 7.503 7.836 -0.333 RESID 8 (V): N 123.707 123.707 119.596 4.111 RESID 8 (V): HA 3.285 3.285 3.708 -0.423 RESID 8 (V): C 177.740 177.740 178.111 -0.371 RESID 8 (V): CA 67.839 67.839 67.335 0.504 RESID 8 (V): CB 31.516 31.516 31.945 -0.429 RESID 8 (V): H 8.176 8.176 7.944 0.232 RESID 9 (V): N 119.893 119.893 120.235 -0.342 RESID 9 (V): HA 3.286 3.286 3.495 -0.209 RESID 9 (V): C 177.535 177.535 177.751 -0.216 RESID 9 (V): CA 67.549 67.549 67.331 0.218 RESID 9 (V): CB 31.683 31.683 31.488 0.195 RESID 9 (V): H 8.329 8.329 7.684 0.645 RESID 10 (A): N 122.541 122.541 121.555 0.986 RESID 10 (A): HA 3.971 3.971 4.056 -0.085 RESID 10 (A): C 177.093 177.093 179.605 -2.512 RESID 10 (A): CA 55.448 55.448 55.497 -0.049 RESID 10 (A): CB 17.791 17.791 18.302 -0.511 RESID 10 (A): H 7.802 7.802 8.208 -0.406 RESID 11 (T): N 116.946 116.946 115.636 1.310 RESID 11 (T): HA 3.821 3.821 3.942 -0.121 RESID 11 (T): C 175.702 175.702 176.655 -0.953 RESID 11 (T): CA 66.531 66.531 67.503 -0.972 RESID 11 (T): CB 68.493 68.493 68.836 -0.343 RESID 11 (T): H 8.187 8.187 8.540 -0.353 RESID 12 (A): N 125.357 125.357 123.969 1.388 RESID 12 (A): HA 4.003 4.003 4.096 -0.093 RESID 12 (A): C 179.401 179.401 179.273 0.128 RESID 12 (A): CA 56.083 56.083 55.303 0.780 RESID 12 (A): CB 18.855 18.855 18.254 0.601 RESID 12 (A): H 8.641 8.641 8.455 0.186 RESID 13 (K): N 117.246 117.246 117.245 0.001 RESID 13 (K): HA 3.964 3.964 4.086 -0.122 RESID 13 (K): C 180.132 180.132 178.373 1.759 RESID 13 (K): CA 58.991 58.991 59.311 -0.320 RESID 13 (K): CB 32.014 32.014 32.057 -0.043 RESID 13 (K): H 7.961 7.961 7.749 0.212 RESID 14 (D): N 122.162 122.162 119.845 2.317 RESID 14 (D): HA 4.355 4.355 4.395 -0.040 RESID 14 (D): C 179.394 179.394 178.341 1.053 RESID 14 (D): CA 57.524 57.524 56.916 0.608 RESID 14 (D): CB 39.984 39.984 40.370 -0.386 RESID 14 (D): H 7.702 7.702 7.720 -0.018 RESID 15 (F): N 119.552 119.552 118.080 1.472 RESID 15 (F): HA 4.307 4.307 4.223 0.084 RESID 15 (F): C 178.383 178.383 177.876 0.507 RESID 15 (F): CA 62.313 62.313 61.573 0.740 RESID 15 (F): CB 37.340 37.340 38.890 -1.550 RESID 15 (F): H 7.970 7.970 7.512 0.458 RESID 16 (D): N 121.464 121.464 119.618 1.846 RESID 16 (D): HA 4.016 4.016 4.451 -0.435 RESID 16 (D): C 179.923 179.923 179.252 0.671 RESID 16 (D): CA 58.030 58.030 57.375 0.655 RESID 16 (D): CB 41.407 41.407 40.174 1.233 RESID 16 (D): H 8.259 8.259 7.899 0.360 RESID 17 (K): N 118.806 118.806 120.452 -1.646 RESID 17 (K): HA 4.047 4.047 4.129 -0.082 RESID 17 (K): C 178.432 178.432 177.801 0.631 RESID 17 (K): CA 59.018 59.018 59.029 -0.011 RESID 17 (K): CB 32.592 32.592 32.692 -0.100 RESID 17 (K): H 7.842 7.842 7.747 0.095 RESID 18 (V): N 110.416 110.416 117.448 -7.032 RESID 18 (V): HA 4.523 4.523 4.081 0.442 RESID 18 (V): C 176.089 176.089 175.868 0.221 RESID 18 (V): CA 60.797 60.797 62.690 -1.893 RESID 18 (V): CB 31.194 31.194 31.856 -0.662 RESID 18 (V): H 7.198 7.198 7.367 -0.169 RESID 19 (G): N 109.008 109.008 108.092 0.916 RESID 19 (G): C 175.070 175.070 174.644 0.426 RESID 19 (G): CA 45.842 45.842 45.347 0.494 RESID 19 (G): H 7.731 7.731 7.745 -0.014 RESID 20 (L): N 125.244 125.244 123.103 2.141 RESID 20 (L): HA 4.938 4.938 4.607 0.331 RESID 20 (L): C 177.890 177.890 176.926 0.964 RESID 20 (L): CA 52.674 52.674 53.185 -0.511 RESID 20 (L): CB 40.239 40.239 39.993 0.246 RESID 20 (L): H 8.102 8.102 8.423 -0.321 RESID 21 (G): N 108.031 108.031 109.730 -1.699 RESID 21 (G): C 176.174 176.174 175.893 0.281 RESID 21 (G): CA 47.352 47.352 47.450 -0.098 RESID 21 (G): H 8.046 8.046 8.001 0.045 RESID 22 (I): N 121.173 121.173 122.005 -0.832 RESID 22 (I): HA 3.944 3.944 3.727 0.217 RESID 22 (I): C 176.119 176.119 177.655 -1.536 RESID 22 (I): CA 61.179 61.179 64.750 -3.571 RESID 22 (I): CB 35.934 35.934 37.878 -1.944 RESID 22 (I): H 8.395 8.395 8.081 0.314 RESID 23 (I): N 120.647 120.647 120.335 0.312 RESID 23 (I): HA 3.713 3.713 3.785 -0.072 RESID 23 (I): C 178.458 178.458 178.651 -0.193 RESID 23 (I): CA 64.266 64.266 62.369 1.897 RESID 23 (I): CB 36.272 36.272 36.160 0.112 RESID 23 (I): H 6.824 6.824 7.343 -0.519 RESID 24 (G): N 103.326 103.326 107.843 -4.517 RESID 24 (G): C 174.914 174.914 175.669 -0.755 RESID 24 (G): CA 47.998 47.998 47.104 0.894 RESID 24 (G): H 7.412 7.412 7.892 -0.480 RESID 25 (Y): N 124.188 124.188 124.194 -0.006 RESID 25 (Y): HA 3.734 3.734 3.772 -0.038 RESID 25 (Y): C 176.055 176.055 177.253 -1.198 RESID 25 (Y): CA 60.962 60.962 60.673 0.289 RESID 25 (Y): CB 37.888 37.888 37.679 0.209 RESID 25 (Y): H 7.861 7.861 8.310 -0.449 RESID 26 (Y): N 117.390 117.390 117.333 0.057 RESID 26 (Y): HA 3.881 3.881 3.885 -0.004 RESID 26 (Y): C 178.653 178.653 177.963 0.690 RESID 26 (Y): CA 64.270 64.270 62.417 1.853 RESID 26 (Y): CB 37.453 37.453 38.171 -0.718 RESID 26 (Y): H 7.594 7.594 7.617 -0.023 RESID 27 (L): N 118.536 118.536 119.924 -1.388 RESID 27 (L): HA 4.277 4.277 3.829 0.448 RESID 27 (L): C 179.025 179.025 179.101 -0.076 RESID 27 (L): CA 58.382 58.382 57.998 0.384 RESID 27 (L): CB 42.595 42.595 41.162 1.433 RESID 27 (L): H 8.226 8.226 7.837 0.389 RESID 28 (Q): N 119.110 119.110 118.012 1.098 RESID 28 (Q): HA 3.665 3.665 3.825 -0.160 RESID 28 (Q): C 177.406 177.406 178.354 -0.948 RESID 28 (Q): CA 60.626 60.626 59.026 1.600 RESID 28 (Q): CB 28.959 28.959 28.523 0.436 RESID 28 (Q): H 8.007 8.007 8.298 -0.291 RESID 29 (L): N 121.623 121.623 120.811 0.812 RESID 29 (L): HA 3.718 3.718 3.843 -0.125 RESID 29 (L): C 179.706 179.706 178.039 1.667 RESID 29 (L): CA 58.382 58.382 57.486 0.896 RESID 29 (L): CB 42.114 42.114 41.404 0.710 RESID 29 (L): H 7.938 7.938 7.276 0.662 RESID 30 (Y): N 120.084 120.084 120.460 -0.376 RESID 30 (Y): HA 4.132 4.132 3.864 0.268 RESID 30 (Y): C 175.611 175.611 177.015 -1.404 RESID 30 (Y): CA 58.951 58.951 60.676 -1.725 RESID 30 (Y): CB 39.302 39.302 37.941 1.361 RESID 30 (Y): H 7.974 7.974 8.097 -0.123 RESID 31 (A): N 121.802 121.802 121.200 0.602 RESID 31 (A): HA 3.343 3.343 3.645 -0.302 RESID 31 (A): C 178.911 178.911 179.264 -0.353 RESID 31 (A): CA 55.429 55.429 54.934 0.495 RESID 31 (A): CB 17.895 17.895 17.905 -0.010 RESID 31 (A): H 8.504 8.504 8.217 0.287 RESID 32 (V): N 116.528 116.528 118.957 -2.429 RESID 32 (V): HA 3.249 3.249 3.444 -0.195 RESID 32 (V): C 176.963 176.963 177.935 -0.972 RESID 32 (V): CA 67.723 67.723 67.188 0.535 RESID 32 (V): CB 31.403 31.403 31.335 0.068 RESID 32 (V): H 8.027 8.027 7.848 0.179 RESID 33 (E): N 118.609 118.609 119.154 -0.545 RESID 33 (E): HA 3.804 3.804 4.009 -0.205 RESID 33 (E): C 180.234 180.234 179.340 0.894 RESID 33 (E): CA 59.446 59.446 59.089 0.357 RESID 33 (E): CB 28.711 28.711 29.160 -0.449 RESID 33 (E): H 7.299 7.299 7.528 -0.229 RESID 34 (L): N 120.831 120.831 121.309 -0.478 RESID 34 (L): HA 3.702 3.702 3.937 -0.235 RESID 34 (L): C 180.024 180.024 179.818 0.206 RESID 34 (L): CA 57.815 57.815 58.209 -0.394 RESID 34 (L): CB 42.097 42.097 41.585 0.512 RESID 34 (L): H 8.168 8.168 7.281 0.887 RESID 35 (I): N 120.733 120.733 120.019 0.714 RESID 35 (I): HA 3.589 3.589 3.638 -0.049 RESID 35 (I): C 178.501 178.501 178.878 -0.377 RESID 35 (I): CA 65.363 65.363 65.292 0.071 RESID 35 (I): CB 38.960 38.960 37.990 0.970 RESID 35 (I): H 8.064 8.064 7.538 0.526 RESID 36 (L): N 115.519 115.519 119.100 -3.581 RESID 36 (L): HA 3.958 3.958 4.003 -0.045 RESID 36 (L): C 178.244 178.244 178.300 -0.056 RESID 36 (L): CA 56.069 56.069 57.365 -1.296 RESID 36 (L): CB 40.528 40.528 41.691 -1.163 RESID 36 (L): H 8.370 8.370 7.862 0.508 RESID 37 (S): N 113.976 113.976 111.123 2.853 RESID 37 (S): HA 4.197 4.197 4.245 -0.048 RESID 37 (S): C 173.934 173.934 174.830 -0.896 RESID 37 (S): CA 60.204 60.204 59.691 0.513 RESID 37 (S): CB 63.507 63.507 63.509 -0.002 RESID 37 (S): H 7.523 7.523 8.136 -0.613 RESID 38 (E): N 123.219 123.219 122.113 1.106 RESID 38 (E): HA 4.426 4.426 4.379 0.047 RESID 38 (E): C 175.767 175.767 175.898 -0.131 RESID 38 (E): CA 55.046 55.046 55.699 -0.653 RESID 38 (E): CB 30.395 30.395 30.496 -0.101 RESID 38 (E): H 7.185 7.185 7.483 -0.298 RESID 39 (E): N 126.955 126.955 124.764 2.191 RESID 39 (E): HA 3.985 3.985 4.059 -0.074 RESID 39 (E): C 176.861 176.861 175.924 0.937 RESID 39 (E): CA 58.331 58.331 58.340 -0.009 RESID 39 (E): CB 30.008 30.008 30.050 -0.043 RESID 39 (E): H 8.632 8.632 8.612 0.020 RESID 40 (D): N 119.763 119.763 119.544 0.219 RESID 40 (D): HA 4.616 4.616 4.696 -0.080 RESID 40 (D): C 174.989 174.989 175.564 -0.575 RESID 40 (D): CA 53.281 53.281 53.875 -0.594 RESID 40 (D): CB 39.814 39.814 40.718 -0.904 RESID 40 (D): H 8.560 8.560 8.139 0.421 RESID 41 (R): N 119.595 119.595 122.409 -2.814 RESID 41 (R): HA 4.390 4.390 4.577 -0.187 RESID 41 (R): C 175.553 175.553 175.866 -0.313 RESID 41 (R): CA 54.707 54.707 55.143 -0.436 RESID 41 (R): CB 31.865 31.865 32.870 -1.005 RESID 41 (R): H 7.443 7.443 8.518 -1.075 RESID 42 (S): N 119.463 119.463 120.293 -0.830 RESID 42 (S): HA 4.381 4.381 4.643 -0.262 RESID 42 (S): C 175.361 175.361 175.219 0.142 RESID 42 (S): CA 57.137 57.137 57.325 -0.188 RESID 42 (S): CB 65.166 65.166 65.082 0.084 RESID 42 (S): H 8.556 8.556 8.690 -0.134 RESID 43 (Q): N 122.535 122.535 121.958 0.577 RESID 43 (Q): HA 4.018 4.018 3.978 0.040 RESID 43 (Q): C 178.768 178.768 178.259 0.509 RESID 43 (Q): CA 59.073 59.073 59.683 -0.610 RESID 43 (Q): CB 27.871 27.871 28.536 -0.665 RESID 43 (Q): H 9.087 9.087 8.960 0.127 RESID 44 (E): N 120.308 120.308 119.702 0.606 RESID 44 (E): HA 3.982 3.982 4.078 -0.096 RESID 44 (E): C 179.737 179.737 179.075 0.662 RESID 44 (E): CA 60.142 60.142 58.993 1.149 RESID 44 (E): CB 28.801 28.801 29.315 -0.514 RESID 44 (E): H 8.958 8.958 7.955 1.003 RESID 45 (M): N 120.968 120.968 118.254 2.714 RESID 45 (M): HA 4.432 4.432 4.358 0.074 RESID 45 (M): C 178.153 178.153 178.828 -0.675 RESID 45 (M): CA 57.117 57.117 56.606 0.511 RESID 45 (M): CB 32.517 32.517 31.720 0.797 RESID 45 (M): H 7.740 7.740 7.910 -0.170 RESID 46 (T): N 120.159 120.159 116.824 3.335 RESID 46 (T): HA 3.620 3.620 3.898 -0.278 RESID 46 (T): C 176.389 176.389 176.313 0.076 RESID 46 (T): CA 67.416 67.416 67.073 0.343 RESID 46 (T): CB 68.208 68.208 68.645 -0.437 RESID 46 (T): H 8.190 8.190 8.643 -0.453 RESID 47 (A): N 124.729 124.729 123.591 1.138 RESID 47 (A): HA 4.060 4.060 4.135 -0.075 RESID 47 (A): C 179.554 179.554 179.065 0.489 RESID 47 (A): CA 55.195 55.195 54.834 0.361 RESID 47 (A): CB 17.654 17.654 18.416 -0.762 RESID 47 (A): H 8.292 8.292 7.697 0.595 RESID 48 (L): N 122.244 122.244 121.020 1.224 RESID 48 (L): HA 4.195 4.195 4.072 0.123 RESID 48 (L): C 178.022 178.022 178.470 -0.448 RESID 48 (L): CA 57.695 57.695 57.434 0.261 RESID 48 (L): CB 41.236 41.236 41.687 -0.451 RESID 48 (L): H 7.723 7.723 7.681 0.042 RESID 49 (A): N 120.883 120.883 120.594 0.289 RESID 49 (A): HA 3.854 3.854 3.884 -0.030 RESID 49 (A): C 178.770 178.770 179.421 -0.651 RESID 49 (A): CA 55.836 55.836 55.233 0.604 RESID 49 (A): CB 17.137 17.137 18.244 -1.107 RESID 49 (A): H 8.210 8.210 8.327 -0.117 RESID 50 (T): N 113.676 113.676 115.022 -1.346 RESID 50 (T): HA 3.765 3.765 3.866 -0.101 RESID 50 (T): C 175.836 175.836 176.288 -0.452 RESID 50 (T): CA 66.975 66.975 67.690 -0.715 RESID 50 (T): CB 68.976 68.976 68.689 0.287 RESID 50 (T): H 7.891 7.891 7.546 0.345 RESID 51 (E): N 123.445 123.445 122.451 0.994 RESID 51 (E): HA 4.221 4.221 4.034 0.187 RESID 51 (E): C 179.906 179.906 178.820 1.086 RESID 51 (E): CA 59.436 59.436 59.254 0.182 RESID 51 (E): CB 29.498 29.498 29.677 -0.179 RESID 51 (E): H 7.877 7.877 7.720 0.157 RESID 52 (L): N 121.629 121.629 119.349 2.280 RESID 52 (L): HA 3.907 3.907 4.016 -0.109 RESID 52 (L): C 178.993 178.993 179.108 -0.115 RESID 52 (L): CA 57.840 57.840 57.666 0.174 RESID 52 (L): CB 42.076 42.076 41.802 0.274 RESID 52 (L): H 8.670 8.670 7.700 0.970 RESID 53 (L): N 119.996 119.996 119.942 0.054 RESID 53 (L): HA 3.949 3.949 3.792 0.157 RESID 53 (L): C 179.950 179.950 179.030 0.920 RESID 53 (L): CA 58.480 58.480 58.080 0.400 RESID 53 (L): CB 41.341 41.341 41.031 0.310 RESID 53 (L): H 8.336 8.336 7.541 0.795 RESID 54 (D): N 120.632 120.632 119.505 1.127 RESID 54 (D): HA 4.409 4.409 4.418 -0.009 RESID 54 (D): C 179.383 179.383 179.149 0.234 RESID 54 (D): CA 57.510 57.510 57.664 -0.154 RESID 54 (D): CB 40.275 40.275 40.161 0.114 RESID 54 (D): H 7.884 7.884 7.762 0.122 RESID 55 (T): N 121.006 121.006 117.783 3.223 RESID 55 (T): HA 3.923 3.923 4.061 -0.138 RESID 55 (T): C 177.066 177.066 176.881 0.185 RESID 55 (T): CA 67.018 67.018 67.271 -0.253 RESID 55 (T): CB 68.725 68.725 68.940 -0.215 RESID 55 (T): H 8.279 8.279 7.495 0.784 RESID 56 (I): N 125.465 125.465 122.831 2.634 RESID 56 (I): HA 3.748 3.748 3.861 -0.113 RESID 56 (I): C 177.879 177.879 178.053 -0.174 RESID 56 (I): CA 65.765 65.765 66.632 -0.867 RESID 56 (I): CB 38.646 38.646 38.040 0.606 RESID 56 (I): H 8.872 8.872 8.681 0.191 RESID 57 (E): N 119.951 119.951 120.271 -0.320 RESID 57 (E): HA 4.034 4.034 4.010 0.024 RESID 57 (E): C 179.357 179.357 178.486 0.871 RESID 57 (E): CA 59.241 59.241 59.498 -0.257 RESID 57 (E): CB 29.226 29.226 29.263 -0.037 RESID 57 (E): H 8.024 8.024 8.468 -0.444 RESID 58 (A): N 122.402 122.402 122.270 0.132 RESID 58 (A): HA 4.044 4.044 4.144 -0.100 RESID 58 (A): C 180.049 180.049 179.692 0.357 RESID 58 (A): CA 55.167 55.167 54.978 0.189 RESID 58 (A): CB 17.836 17.836 18.232 -0.396 RESID 58 (A): H 8.026 8.026 8.109 -0.083 RESID 59 (F): N 122.034 122.034 119.925 2.109 RESID 59 (F): HA 4.165 4.165 4.072 0.092 RESID 59 (F): C 177.169 177.169 177.196 -0.027 RESID 59 (F): CA 61.373 61.373 61.703 -0.330 RESID 59 (F): CB 39.384 39.384 39.511 -0.127 RESID 59 (F): H 8.243 8.243 8.866 -0.623 RESID 60 (K): N 117.415 117.415 119.624 -2.209 RESID 60 (K): HA 3.490 3.490 3.696 -0.206 RESID 60 (K): C 179.705 179.705 178.475 1.230 RESID 60 (K): CA 60.051 60.051 59.521 0.530 RESID 60 (K): CB 32.376 32.376 32.501 -0.125 RESID 60 (K): H 7.978 7.978 8.733 -0.755 RESID 61 (K): N 119.540 119.540 118.459 1.081 RESID 61 (K): HA 3.942 3.942 3.972 -0.030 RESID 61 (K): C 178.728 178.728 178.852 -0.124 RESID 61 (K): CA 58.878 58.878 59.446 -0.568 RESID 61 (K): CB 32.626 32.626 32.306 0.320 RESID 61 (K): H 7.853 7.853 8.127 -0.274 RESID 62 (E): N 121.166 121.166 117.079 4.087 RESID 62 (E): HA 3.933 3.933 4.052 -0.119 RESID 62 (E): C 178.405 178.405 177.324 1.081 RESID 62 (E): CA 58.655 58.655 58.439 0.216 RESID 62 (E): CB 29.439 29.439 29.494 -0.055 RESID 62 (E): H 7.956 7.956 7.896 0.060 RESID 63 (I): N 117.896 117.896 116.419 1.477 RESID 63 (I): HA 3.707 3.707 4.106 -0.399 RESID 63 (I): C 177.438 177.438 176.699 0.739 RESID 63 (I): CA 61.473 61.473 60.306 1.167 RESID 63 (I): CB 36.546 36.546 38.835 -2.289 RESID 63 (I): H 7.652 7.652 7.301 0.351 RESID 64 (G): N 108.028 108.028 109.249 -1.221 RESID 64 (G): C 175.261 175.261 175.215 0.046 RESID 64 (G): CA 45.891 45.891 46.643 -0.752 RESID 64 (G): H 7.654 7.654 8.175 -0.521 RESID 65 (G): N 108.488 108.488 107.583 0.905 RESID 65 (G): C 174.844 174.844 175.285 -0.441 RESID 65 (G): CA 45.608 45.608 45.177 0.431 RESID 65 (G): H 7.817 7.817 8.228 -0.411 RESID 66 (E): N 121.078 121.078 118.916 2.162 RESID 66 (E): HA 4.167 4.167 4.092 0.075 RESID 66 (E): C 177.218 177.218 176.980 0.238 RESID 66 (E): CA 57.075 57.075 58.778 -1.703 RESID 66 (E): CB 30.015 30.015 29.841 0.174 RESID 66 (E): H 8.195 8.195 8.696 -0.501 RESID 67 (S): N 116.370 116.370 110.695 5.675 RESID 67 (S): HA 4.187 4.187 4.467 -0.280 RESID 67 (S): C 174.670 174.670 175.266 -0.596 RESID 67 (S): CA 58.875 58.875 60.258 -1.383 RESID 67 (S): CB 63.783 63.783 63.770 0.013 RESID 67 (S): H 8.205 8.205 8.219 -0.014 RESID 68 (E): N 122.388 122.388 122.265 0.123 RESID 68 (E): HA 4.173 4.173 4.096 0.077 RESID 68 (E): C 176.364 176.364 178.052 -1.688 RESID 68 (E): CA 56.734 56.734 59.021 -2.287 RESID 68 (E): CB 29.986 29.986 29.382 0.604 RESID 68 (E): H 8.170 8.170 8.767 -0.597 RESID 69 (A): N 124.265 124.265 120.475 3.790 RESID 69 (A): HA 4.212 4.212 4.360 -0.148 RESID 69 (A): C 178.042 178.042 178.593 -0.551 RESID 69 (A): CA 52.468 52.468 54.603 -2.135 RESID 69 (A): CB 19.411 19.411 18.258 1.153 RESID 69 (A): H 7.931 7.931 8.035 -0.104 RESID 70 (E): N 121.086 121.086 117.298 3.788 RESID 70 (E): HA 4.110 4.110 4.027 0.083 RESID 70 (E): C 180.047 180.047 178.014 2.033 RESID 70 (E): CA 57.325 57.325 58.509 -1.184 RESID 70 (E): CB 29.969 29.969 29.386 0.583 RESID 70 (E): H 8.447 8.447 7.729 0.718 RESID 71 (D): N 120.210 120.210 118.070 2.140 RESID 71 (D): HA 4.545 4.545 4.519 0.026 RESID 71 (D): C 176.385 176.385 176.833 -0.448 RESID 71 (D): CA 54.149 54.149 56.286 -2.138 RESID 71 (D): CB 40.756 40.756 41.284 -0.528 RESID 71 (D): H 8.308 8.308 7.586 0.722 RESID 72 (S): N 116.137 116.137 113.340 2.797 RESID 72 (S): HA 4.259 4.259 4.654 -0.395 RESID 72 (S): C 174.578 174.578 173.346 1.232 RESID 72 (S): CA 58.851 58.851 57.795 1.056 RESID 72 (S): CB 63.870 63.870 64.251 -0.381 RESID 72 (S): H 7.954 7.954 7.771 0.183 RESID 73 (D): N 122.500 122.500 123.549 -1.049 RESID 73 (D): HA 4.534 4.534 4.663 -0.129 RESID 73 (D): C 176.903 176.903 176.180 0.723 RESID 73 (D): CA 54.442 54.442 54.497 -0.055 RESID 73 (D): CB 41.253 41.253 40.577 0.676 RESID 73 (D): H 8.384 8.384 8.792 -0.408 RESID 74 (K): N 123.374 123.374 121.001 2.373 RESID 74 (K): HA 4.099 4.099 4.323 -0.224 RESID 74 (K): C 177.606 177.606 178.402 -0.796 RESID 74 (K): CA 57.527 57.527 58.476 -0.949 RESID 74 (K): CB 32.115 32.115 32.469 -0.354 RESID 74 (K): H 8.338 8.338 7.842 0.496 RESID 75 (S): N 116.404 116.404 115.665 0.739 RESID 75 (S): HA 4.190 4.190 4.296 -0.106 RESID 75 (S): C 176.030 176.030 176.118 -0.088 RESID 75 (S): CA 60.560 60.560 61.313 -0.753 RESID 75 (S): CB 62.971 62.971 62.543 0.428 RESID 75 (S): H 8.409 8.409 8.232 0.177 RESID 76 (L): N 123.753 123.753 123.154 0.599 RESID 76 (L): HA 4.121 4.121 4.018 0.103 RESID 76 (L): C 178.263 178.263 177.947 0.316 RESID 76 (L): CA 56.665 56.665 57.399 -0.734 RESID 76 (L): CB 41.538 41.538 41.647 -0.109 RESID 76 (L): H 8.068 8.068 7.714 0.354 RESID 77 (H): N 120.235 120.235 117.767 2.468 RESID 77 (H): HA 4.372 4.372 4.145 0.227 RESID 77 (H): C 177.974 177.974 177.030 0.944 RESID 77 (H): CA 58.504 58.504 59.877 -1.373 RESID 77 (H): CB 30.124 30.124 29.466 0.658 RESID 77 (H): H 7.955 7.955 8.201 -0.246 RESID 78 (V): N 121.721 121.721 120.379 1.342 RESID 78 (V): HA 3.612 3.612 3.663 -0.051 RESID 78 (V): C 177.688 177.688 177.813 -0.125 RESID 78 (V): CA 65.817 65.817 65.869 -0.052 RESID 78 (V): CB 31.729 31.729 31.432 0.297 RESID 78 (V): H 7.953 7.953 7.457 0.496 RESID 79 (M): N 119.138 119.138 119.253 -0.115 RESID 79 (M): HA 3.879 3.879 3.941 -0.062 RESID 79 (M): C 180.609 180.609 178.055 2.554 RESID 79 (M): CA 59.210 59.210 59.359 -0.149 RESID 79 (M): CB 34.157 34.157 32.250 1.907 RESID 79 (M): H 8.132 8.132 8.224 -0.092 RESID 80 (N): N 117.000 117.000 117.034 -0.034 RESID 80 (N): HA 4.161 4.161 4.558 -0.397 RESID 80 (N): C 178.212 178.212 177.578 0.634 RESID 80 (N): CA 56.827 56.827 56.069 0.758 RESID 80 (N): CB 38.920 38.920 37.449 1.471 RESID 80 (N): H 8.195 8.195 8.548 -0.353 RESID 81 (T): N 116.021 116.021 117.264 -1.243 RESID 81 (T): HA 3.975 3.975 4.046 -0.071 RESID 81 (T): C 175.237 175.237 176.365 -1.128 RESID 81 (T): CA 66.507 66.507 66.355 0.152 RESID 81 (T): CB 68.813 68.813 68.330 0.483 RESID 81 (T): H 7.952 7.952 7.821 0.131 RESID 82 (L): N 119.041 119.041 120.365 -1.324 RESID 82 (L): HA 4.040 4.040 4.098 -0.058 RESID 82 (L): C 177.541 177.541 178.611 -1.070 RESID 82 (L): CA 56.468 56.468 57.706 -1.238 RESID 82 (L): CB 42.247 42.247 41.765 0.482 RESID 82 (L): H 7.655 7.655 7.501 0.154 RESID 83 (I): N 118.063 118.063 115.033 3.030 RESID 83 (I): HA 3.805 3.805 4.009 -0.204 RESID 83 (I): C 176.681 176.681 177.359 -0.678 RESID 83 (I): CA 63.188 63.188 63.627 -0.439 RESID 83 (I): CB 37.939 37.939 38.538 -0.599 RESID 83 (I): H 7.455 7.455 7.179 0.276 RESID 84 (H): N 116.118 116.118 115.298 0.820 RESID 84 (H): HA 4.568 4.568 4.505 0.063 RESID 84 (H): C 175.568 175.568 175.609 -0.041 RESID 84 (H): CA 58.425 58.425 58.627 -0.202 RESID 84 (H): CB 31.801 31.801 31.004 0.797 RESID 84 (H): H 7.168 7.168 8.596 -1.428 RESID 85 (D): N 122.411 122.411 119.971 2.440 RESID 85 (D): HA 4.546 4.546 4.728 -0.182 RESID 85 (D): C 175.527 175.527 176.864 -1.337 RESID 85 (D): CA 53.215 53.215 53.437 -0.222 RESID 85 (D): CB 40.936 40.936 40.708 0.228 RESID 85 (D): H 8.576 8.576 8.017 0.559 RESID 86 (Q): N 122.561 122.561 126.763 -4.202 RESID 86 (Q): HA 4.077 4.077 4.297 -0.220 RESID 86 (Q): C 178.518 178.518 178.285 0.233 RESID 86 (Q): CA 57.816 57.816 58.705 -0.889 RESID 86 (Q): CB 29.165 29.165 28.837 0.328 RESID 86 (Q): H 8.715 8.715 8.460 0.255 RESID 87 (E): N 121.616 121.616 120.369 1.247 RESID 87 (E): HA 4.042 4.042 3.745 0.297 RESID 87 (E): C 178.154 178.154 178.239 -0.085 RESID 87 (E): CA 59.051 59.051 59.674 -0.623 RESID 87 (E): CB 29.231 29.231 29.017 0.214 RESID 87 (E): H 8.073 8.073 7.900 0.173 RESID 88 (K): N 119.006 119.006 119.329 -0.323 RESID 88 (K): HA 3.754 3.754 4.048 -0.294 RESID 88 (K): C 177.129 177.129 178.599 -1.470 RESID 88 (K): CA 59.721 59.721 59.164 0.557 RESID 88 (K): CB 32.253 32.253 32.230 0.023 RESID 88 (K): H 7.525 7.525 8.358 -0.833 RESID 89 (A): N 121.945 121.945 121.572 0.373 RESID 89 (A): HA 3.734 3.734 4.046 -0.312 RESID 89 (A): C 177.545 177.545 178.965 -1.420 RESID 89 (A): CA 55.977 55.977 55.225 0.752 RESID 89 (A): CB 18.763 18.763 18.077 0.686 RESID 89 (A): H 8.472 8.472 8.041 0.431 RESID 90 (K): N 117.743 117.743 118.672 -0.929 RESID 90 (K): HA 4.015 4.015 2.249 1.766 RESID 90 (K): C 177.667 177.667 178.467 -0.800 RESID 90 (K): CA 58.703 58.703 58.350 0.353 RESID 90 (K): CB 32.779 32.779 31.241 1.538 RESID 90 (K): H 6.684 6.684 7.462 -0.778 RESID 91 (I): N 117.216 117.216 119.013 -1.797 RESID 91 (I): HA 3.414 3.414 3.567 -0.153 RESID 91 (I): C 178.422 178.422 177.814 0.608 RESID 91 (I): CA 64.094 64.094 65.098 -1.004 RESID 91 (I): CB 37.481 37.481 37.826 -0.345 RESID 91 (I): H 7.196 7.196 7.312 -0.116 RESID 92 (Y): N 122.201 122.201 121.021 1.180 RESID 92 (Y): HA 4.047 4.047 4.117 -0.070 RESID 92 (Y): C 177.726 177.726 177.419 0.307 RESID 92 (Y): CA 61.771 61.771 61.694 0.077 RESID 92 (Y): CB 39.295 39.295 38.354 0.941 RESID 92 (Y): H 8.466 8.466 7.873 0.593 RESID 93 (M): N 117.420 117.420 119.688 -2.268 RESID 93 (M): HA 3.896 3.896 3.974 -0.078 RESID 93 (M): C 180.221 180.221 177.766 2.455 RESID 93 (M): CA 57.586 57.586 58.109 -0.523 RESID 93 (M): CB 30.854 30.854 32.181 -1.327 RESID 93 (M): H 8.269 8.269 8.646 -0.377 RESID 94 (L): N 125.183 125.183 120.258 4.925 RESID 94 (L): HA 3.826 3.826 3.866 -0.040 RESID 94 (L): C 177.787 177.787 178.125 -0.338 RESID 94 (L): CA 58.729 58.729 58.492 0.237 RESID 94 (L): CB 42.188 42.188 41.586 0.602 RESID 94 (L): H 8.733 8.733 8.166 0.567 RESID 95 (N): N 121.517 121.517 118.470 3.047 RESID 95 (N): HA 4.184 4.184 4.273 -0.089 RESID 95 (N): C 178.481 178.481 177.716 0.765 RESID 95 (N): CA 56.312 56.312 56.358 -0.046 RESID 95 (N): H 8.951 8.951 8.151 0.800 RESID 96 (F): N 122.778 122.778 121.666 1.112 RESID 96 (F): HA 4.341 4.341 4.111 0.230 RESID 96 (F): C 177.925 177.925 176.872 1.053 RESID 96 (F): CA 62.427 62.427 61.940 0.487 RESID 96 (F): H 8.454 8.454 8.445 0.009 RESID 97 (T): N 117.115 117.115 116.475 0.640 RESID 97 (T): HA 3.369 3.369 3.807 -0.438 RESID 97 (T): C 176.185 176.185 176.797 -0.612 RESID 97 (T): CA 68.090 68.090 66.874 1.216 RESID 97 (T): CB 68.087 68.087 68.214 -0.127 RESID 97 (T): H 8.209 8.209 8.562 -0.353 RESID 98 (M): N 119.373 119.373 120.633 -1.260 RESID 98 (M): HA 4.360 4.360 4.366 -0.006 RESID 98 (M): C 177.887 177.887 178.679 -0.792 RESID 98 (M): CA 58.143 58.143 57.626 0.517 RESID 98 (M): CB 31.948 31.948 31.308 0.640 RESID 98 (M): H 8.958 8.958 8.858 0.100 RESID 99 (S): N 114.517 114.517 116.582 -2.065 RESID 99 (S): HA 4.043 4.043 4.094 -0.051 RESID 99 (S): C 176.195 176.195 176.629 -0.434 RESID 99 (S): CA 62.481 62.481 61.812 0.669 RESID 99 (S): CB 62.692 62.692 62.793 -0.101 RESID 99 (S): H 7.708 7.708 8.107 -0.399 RESID 100 (L): N 125.126 125.126 123.687 1.439 RESID 100 (L): HA 3.913 3.913 4.032 -0.119 RESID 100 (L): C 177.327 177.327 177.993 -0.666 RESID 100 (L): CA 58.005 58.005 57.264 0.741 RESID 100 (L): CB 41.841 41.841 41.714 0.127 RESID 100 (L): H 7.277 7.277 7.411 -0.134 RESID 101 (Y): N 120.940 120.940 119.844 1.096 RESID 101 (Y): HA 4.143 4.143 4.190 -0.047 RESID 101 (Y): C 176.784 176.784 177.408 -0.624 RESID 101 (Y): CA 61.543 61.543 60.835 0.708 RESID 101 (Y): CB 40.909 40.909 38.319 2.590 RESID 101 (Y): H 8.858 8.858 8.876 -0.018 RESID 102 (N): N 119.067 119.067 116.687 2.380 RESID 102 (N): HA 4.116 4.116 4.198 -0.082 RESID 102 (N): C 178.713 178.713 177.510 1.203 RESID 102 (N): CA 55.734 55.734 55.776 -0.042 RESID 102 (N): H 8.700 8.700 8.865 -0.165 RESID 103 (E): N 119.558 119.558 121.143 -1.585 RESID 103 (E): HA 3.944 3.944 3.951 -0.007 RESID 103 (E): C 179.012 179.012 178.683 0.329 RESID 103 (E): CA 59.506 59.506 59.629 -0.123 RESID 103 (E): CB 29.349 29.349 29.584 -0.235 RESID 103 (E): H 7.599 7.599 7.875 -0.276 RESID 104 (K): N 120.218 120.218 118.355 1.863 RESID 104 (K): HA 4.051 4.051 4.058 -0.007 RESID 104 (K): C 178.477 178.477 179.010 -0.533 RESID 104 (K): CA 56.534 56.534 57.932 -1.398 RESID 104 (K): CB 29.108 29.108 32.097 -2.989 RESID 104 (K): H 8.311 8.311 7.644 0.667 RESID 105 (L): N 122.110 122.110 119.714 2.396 RESID 105 (L): HA 3.774 3.774 3.869 -0.095 RESID 105 (L): C 180.224 180.224 178.582 1.642 RESID 105 (L): CA 58.148 58.148 57.735 0.413 RESID 105 (L): CB 42.394 42.394 41.237 1.157 RESID 105 (L): H 8.604 8.604 7.921 0.683 RESID 106 (K): N 119.031 119.031 119.475 -0.444 RESID 106 (K): HA 4.035 4.035 3.851 0.184 RESID 106 (K): C 178.496 178.496 179.439 -0.943 RESID 106 (K): CA 59.820 59.820 59.320 0.500 RESID 106 (K): CB 31.956 31.956 32.101 -0.145 RESID 106 (K): H 7.339 7.339 7.922 -0.583 RESID 107 (Q): N 121.417 121.417 118.347 3.070 RESID 107 (Q): HA 3.744 3.744 3.818 -0.074 RESID 107 (Q): C 178.103 178.103 178.406 -0.303 RESID 107 (Q): CA 58.582 58.582 58.256 0.326 RESID 107 (Q): CB 26.969 26.969 28.276 -1.307 RESID 107 (Q): H 7.590 7.590 7.550 0.040 RESID 108 (L): N 120.629 120.629 118.947 1.682 RESID 108 (L): HA 3.806 3.806 4.472 -0.666 RESID 108 (L): C 178.978 178.978 178.224 0.754 RESID 108 (L): CA 58.306 58.306 57.450 0.856 RESID 108 (L): CB 42.112 42.112 41.806 0.306 RESID 108 (L): H 8.450 8.450 7.505 0.945 RESID 109 (K): N 119.584 119.584 117.532 2.052 RESID 109 (K): HA 4.166 4.166 4.083 0.083 RESID 109 (K): C 177.859 177.859 177.119 0.740 RESID 109 (K): CA 58.746 58.746 58.737 0.009 RESID 109 (K): CB 32.637 32.637 32.729 -0.092 RESID 109 (K): H 7.295 7.295 7.849 -0.554 RESID 110 (D): N 116.950 116.950 113.289 3.661 RESID 110 (D): HA 4.604 4.604 4.945 -0.341 RESID 110 (D): C 177.157 177.157 175.021 2.136 RESID 110 (D): CA 55.768 55.768 54.286 1.482 RESID 110 (D): CB 42.724 42.724 43.500 -0.776 RESID 110 (D): H 7.807 7.807 7.694 0.113 RESID 111 (G): N 114.046 114.046 110.130 3.916 RESID 111 (G): CA 41.845 41.845 44.209 -2.364 RESID 111 (G): H 8.554 8.554 7.432 1.122 RESID 112 (P): HA 4.552 4.552 4.093 0.459 RESID 112 (P): C 174.967 174.967 175.854 -0.887 RESID 112 (P): CA 61.222 61.222 62.727 -1.505 RESID 112 (P): CB 35.056 35.056 32.288 2.768 RESID 113 (W): N 123.139 123.139 123.368 -0.229 RESID 113 (W): HA 4.650 4.650 4.876 -0.226 RESID 113 (W): C 174.604 174.604 175.424 -0.820 RESID 113 (W): CA 58.154 58.154 56.673 1.481 RESID 113 (W): CB 27.048 27.048 31.300 -4.252 RESID 113 (W): H 8.671 8.671 8.575 0.096 RESID 114 (D): N 121.440 121.440 118.818 2.622 RESID 114 (D): HA 4.930 4.930 4.794 0.136 RESID 114 (D): C 176.979 176.979 176.072 0.907 RESID 114 (D): CA 52.223 52.223 52.718 -0.495 RESID 114 (D): CB 43.192 43.192 42.209 0.983 RESID 114 (D): H 6.950 6.950 8.134 -1.184 RESID 115 (V): N 118.386 118.386 120.356 -1.970 RESID 115 (V): HA 3.825 3.825 3.808 0.017 RESID 115 (V): C 177.760 177.760 178.083 -0.323 RESID 115 (V): CA 65.611 65.611 65.079 0.532 RESID 115 (V): CB 31.657 31.657 32.017 -0.359 RESID 115 (V): H 8.181 8.181 8.407 -0.226 RESID 116 (M): N 120.354 120.354 118.620 1.734 RESID 116 (M): HA 4.284 4.284 4.154 0.130 RESID 116 (M): C 179.336 179.336 178.262 1.074 RESID 116 (M): CA 57.392 57.392 58.800 -1.408 RESID 116 (M): CB 30.450 30.450 32.238 -1.788 RESID 116 (M): H 7.661 7.661 7.922 -0.261 RESID 117 (L): N 125.774 125.774 120.042 5.732 RESID 117 (L): HA 4.129 4.129 4.063 0.066 RESID 117 (L): C 178.399 178.399 178.032 0.367 RESID 117 (L): CA 58.353 58.353 58.048 0.305 RESID 117 (L): CB 40.392 40.392 41.625 -1.233 RESID 117 (L): H 8.179 8.179 8.944 -0.765 RESID 118 (K): N 118.471 118.471 119.486 -1.015 RESID 118 (K): HA 3.824 3.824 3.900 -0.076 RESID 118 (K): C 178.259 178.259 179.038 -0.779 RESID 118 (K): CA 60.497 60.497 60.318 0.179 RESID 118 (K): CB 32.355 32.355 32.439 -0.084 RESID 118 (K): H 7.359 7.359 7.642 -0.283 RESID 119 (R): N 117.838 117.838 118.286 -0.448 RESID 119 (R): HA 4.158 4.158 4.291 -0.133 RESID 119 (R): C 180.132 180.132 179.111 1.021 RESID 119 (R): CA 59.535 59.535 59.340 0.195 RESID 119 (R): CB 29.994 29.994 30.286 -0.292 RESID 119 (R): H 8.316 8.316 7.914 0.402 RESID 120 (S): N 117.258 117.258 117.236 0.022 RESID 120 (S): HA 4.374 4.374 4.237 0.137 RESID 120 (S): C 176.034 176.034 176.810 -0.776 RESID 120 (S): CA 62.728 62.728 61.849 0.879 RESID 120 (S): CB 63.050 63.050 63.021 0.029 RESID 120 (S): H 8.598 8.598 7.942 0.656 RESID 121 (L): N 125.307 125.307 121.775 3.532 RESID 121 (L): HA 4.192 4.192 4.170 0.022 RESID 121 (L): C 179.621 179.621 178.866 0.755 RESID 121 (L): CA 58.894 58.894 57.871 1.023 RESID 121 (L): CB 41.188 41.188 41.579 -0.391 RESID 121 (L): H 8.250 8.250 8.214 0.036 RESID 122 (W): N 120.444 120.444 119.553 0.891 RESID 122 (W): HA 4.368 4.368 4.343 0.025 RESID 122 (W): C 176.943 176.943 178.659 -1.716 RESID 122 (W): CA 61.452 61.452 61.580 -0.128 RESID 122 (W): CB 29.823 29.823 29.180 0.643 RESID 122 (W): H 7.873 7.873 7.757 0.116 RESID 123 (C): N 120.188 120.188 119.536 0.652 RESID 123 (C): HA 4.264 4.264 4.181 0.083 RESID 123 (C): C 176.875 176.875 177.159 -0.284 RESID 123 (C): CA 60.573 60.573 62.831 -2.257 RESID 123 (C): CB 25.642 25.642 27.497 -1.855 RESID 123 (C): H 8.271 8.271 8.023 0.248 RESID 124 (C): N 116.760 116.760 119.311 -2.551 RESID 124 (C): HA 3.880 3.880 4.029 -0.149 RESID 124 (C): C 175.810 175.810 177.091 -1.281 RESID 124 (C): CA 65.646 65.646 65.147 0.499 RESID 124 (C): CB 28.069 28.069 27.578 0.491 RESID 124 (C): H 8.208 8.208 7.913 0.295 RESID 125 (I): N 121.167 121.167 120.914 0.253 RESID 125 (I): HA 3.580 3.580 3.734 -0.154 RESID 125 (I): C 179.302 179.302 177.659 1.643 RESID 125 (I): CA 67.663 67.663 65.945 1.718 RESID 125 (I): CB 37.988 37.988 37.434 0.554 RESID 125 (I): H 8.073 8.073 8.309 -0.236 RESID 126 (D): N 124.812 124.812 120.270 4.542 RESID 126 (D): HA 4.622 4.622 4.433 0.189 RESID 126 (D): C 178.091 178.091 178.984 -0.893 RESID 126 (D): CA 58.885 58.885 57.483 1.402 RESID 126 (D): CB 40.408 40.408 40.303 0.105 RESID 126 (D): H 8.778 8.778 7.758 1.020 RESID 127 (L): N 122.531 122.531 119.993 2.538 RESID 127 (L): HA 3.841 3.841 3.756 0.085 RESID 127 (L): C 179.582 179.582 178.905 0.677 RESID 127 (L): CA 58.632 58.632 57.813 0.819 RESID 127 (L): CB 42.680 42.680 41.529 1.151 RESID 127 (L): H 8.888 8.888 7.380 1.508 RESID 128 (I): N 121.311 121.311 119.311 2.000 RESID 128 (I): HA 3.938 3.938 3.669 0.269 RESID 128 (I): C 176.725 176.725 178.240 -1.515 RESID 128 (I): CA 60.922 60.922 65.205 -4.283 RESID 128 (I): CB 38.971 38.971 37.123 1.849 RESID 128 (I): H 7.469 7.469 7.822 -0.353 RESID 129 (N): N 122.727 122.727 118.665 4.062 RESID 129 (N): HA 4.582 4.582 4.479 0.103 RESID 129 (N): C 177.132 177.132 177.439 -0.307 RESID 129 (N): CA 52.982 52.982 57.145 -4.163 RESID 129 (N): CB 38.792 38.792 37.671 1.121 RESID 129 (N): H 8.173 8.173 8.166 0.007 RESID 130 (I): N 120.527 120.527 122.060 -1.533 RESID 130 (I): HA 4.305 4.305 2.818 1.487 RESID 130 (I): C 175.796 175.796 177.507 -1.711 RESID 130 (I): CA 61.246 61.246 65.957 -4.710 RESID 130 (I): CB 38.797 38.797 37.071 1.726 RESID 130 (I): H 8.096 8.096 7.379 0.717 RESID 131 (D): N 122.165 122.165 120.825 1.340 RESID 131 (D): HA 4.416 4.416 4.133 0.283 RESID 131 (D): C 176.750 176.750 178.200 -1.450 RESID 131 (D): CA 55.955 55.955 58.547 -2.592 RESID 131 (D): CB 41.117 41.117 40.708 0.409 RESID 131 (D): H 8.157 8.157 7.915 0.242 RESID 132 (K): N 119.537 119.537 118.264 1.273 RESID 132 (K): HA 4.373 4.373 3.955 0.418 RESID 132 (K): C 176.405 176.405 178.428 -2.023 RESID 132 (K): CA 55.699 55.699 59.279 -3.580 RESID 132 (K): CB 32.822 32.822 32.137 0.685 RESID 132 (K): H 8.023 8.023 7.745 0.278 RESID 133 (L): N 120.242 120.242 120.337 -0.095 RESID 133 (L): HA 4.158 4.158 4.318 -0.160 RESID 133 (L): C 178.449 178.449 179.833 -1.384 RESID 133 (L): CA 57.538 57.538 58.298 -0.760 RESID 133 (L): CB 41.572 41.572 42.870 -1.298 RESID 133 (L): H 8.024 8.024 7.808 0.216 RESID 134 (Q): N 117.985 117.985 117.881 0.104 RESID 134 (Q): HA 4.018 4.018 3.915 0.103 RESID 134 (Q): C 179.500 179.500 177.046 2.454 RESID 134 (Q): CA 58.175 58.175 58.041 0.134 RESID 134 (Q): CB 29.102 29.102 28.286 0.816 RESID 134 (Q): H 8.536 8.536 8.361 0.175 RESID 135 (W): N 115.550 115.550 117.226 -1.676 RESID 135 (W): HA 4.991 4.991 4.893 0.098 RESID 135 (W): C 175.170 175.170 175.209 -0.039 RESID 135 (W): CA 59.426 59.426 55.729 3.697 RESID 135 (W): CB 26.894 26.894 28.178 -1.284 RESID 135 (W): H 7.727 7.727 7.471 0.256 RESID 136 (K): N 119.841 119.841 120.019 -0.178 RESID 136 (K): HA 3.830 3.830 4.072 -0.242 RESID 136 (K): C 178.330 178.330 178.701 -0.371 RESID 136 (K): CA 60.194 60.194 60.190 0.005 RESID 136 (K): CB 32.902 32.902 32.507 0.395 RESID 136 (K): H 6.580 6.580 7.656 -1.076 RESID 137 (E): N 115.250 115.250 116.453 -1.203 RESID 137 (E): HA 4.177 4.177 4.149 0.028 RESID 137 (E): C 176.698 176.698 177.166 -0.468 RESID 137 (E): CA 57.766 57.766 58.288 -0.522 RESID 137 (E): CB 29.221 29.221 29.352 -0.131 RESID 137 (E): H 8.549 8.549 8.761 -0.212 RESID 138 (N): N 116.578 116.578 115.501 1.077 RESID 138 (N): HA 4.943 4.943 4.744 0.199 RESID 138 (N): C 173.448 173.448 174.469 -1.021 RESID 138 (N): CA 52.681 52.681 53.494 -0.813 RESID 138 (N): CB 40.833 40.833 39.434 1.399 RESID 138 (N): H 8.337 8.337 7.700 0.637 RESID 139 (I): N 120.835 120.835 120.080 0.755 RESID 139 (I): HA 4.339 4.339 4.233 0.106 RESID 139 (I): C 175.219 175.219 174.874 0.345 RESID 139 (I): CA 60.867 60.867 60.427 0.440 RESID 139 (I): CB 40.270 40.270 39.842 0.428 RESID 139 (I): H 7.138 7.138 7.213 -0.075 RESID 140 (M): N 123.319 123.319 122.173 1.146 RESID 140 (M): HA 4.324 4.324 4.447 -0.123 RESID 140 (M): C 177.931 177.931 177.207 0.724 RESID 140 (M): CA 58.511 58.511 55.347 3.164 RESID 140 (M): CB 65.156 65.156 64.333 0.823 RESID 140 (M): H 8.714 8.714 8.353 0.361 RESID 141 (L): N 120.610 120.610 123.924 -3.314 RESID 141 (L): HA 4.047 4.047 4.015 0.032 RESID 141 (L): C 177.281 177.281 178.897 -1.616 RESID 141 (L): CA 58.362 58.362 58.233 0.129 RESID 141 (L): H 8.333 8.333 8.872 -0.539 RESID 142 (D): N 121.268 121.268 121.586 -0.318 RESID 142 (D): HA 4.415 4.415 4.472 -0.057 RESID 142 (D): C 175.916 175.916 178.288 -2.372 RESID 142 (D): CA 54.678 54.678 57.695 -3.017 RESID 142 (D): CB 68.329 68.329 68.298 0.031 RESID 142 (D): H 8.199 8.199 8.241 -0.042 RESID 143 (L): N 120.218 120.218 123.209 -2.991 RESID 143 (L): HA 4.108 4.108 4.071 0.037 RESID 143 (L): C 176.205 176.205 178.765 -2.560 RESID 143 (L): CA 57.314 57.314 58.102 -0.788 RESID 143 (L): CB 39.700 39.700 41.760 -2.060 RESID 143 (L): H 7.858 7.858 8.061 -0.203 RESID 144 (I): N 121.582 121.582 123.945 -2.363 RESID 144 (I): HA 4.083 4.083 3.802 0.281 RESID 144 (I): C 177.130 177.130 177.428 -0.298 RESID 144 (I): CA 60.697 60.697 65.587 -4.890 RESID 144 (I): CB 38.565 38.565 37.241 1.324 RESID 144 (I): H 7.948 7.948 8.170 -0.222 RESID 145 (E): N 120.974 120.974 121.194 -0.220 RESID 145 (E): HA 4.049 4.049 4.159 -0.110 RESID 145 (E): C 179.664 179.664 178.225 1.439 RESID 145 (E): CA 59.673 59.673 60.236 -0.563 RESID 145 (E): CB 29.521 29.521 29.679 -0.158 RESID 145 (E): H 7.869 7.869 7.768 0.101 RESID 146 (Q): N 118.520 118.520 120.214 -1.694 RESID 146 (Q): HA 4.034 4.034 4.036 -0.002 RESID 146 (Q): C 178.820 178.820 177.917 0.903 RESID 146 (Q): CA 58.720 58.720 59.678 -0.958 RESID 146 (Q): CB 29.312 29.312 28.359 0.953 RESID 146 (Q): H 8.407 8.407 7.469 0.938 RESID 147 (G): N 108.998 108.998 109.671 -0.673 RESID 147 (G): HA 3.471 3.471 3.755 -0.284 RESID 147 (G): C 175.794 175.794 176.451 -0.657 RESID 147 (G): CA 47.525 47.525 48.162 -0.637 RESID 147 (G): CB 41.801 41.801 41.479 0.322 RESID 147 (G): H 8.059 8.059 7.568 0.491 RESID 148 (D): N 124.022 124.022 118.698 5.324 RESID 148 (D): HA 4.342 4.342 4.152 0.190 RESID 148 (D): C 175.607 175.607 178.554 -2.947 RESID 148 (D): CA 57.252 57.252 57.405 -0.153 RESID 148 (D): CB 39.918 39.918 40.392 -0.474 RESID 148 (D): H 8.522 8.522 8.408 0.114 RESID 149 (E): N 121.333 121.333 119.509 1.824 RESID 149 (E): HA 4.008 4.008 3.986 0.022 RESID 149 (E): C 175.652 175.652 178.633 -2.981 RESID 149 (E): CA 59.394 59.394 60.078 -0.684 RESID 149 (E): CB 32.048 32.048 32.351 -0.303 RESID 149 (E): H 7.768 7.768 7.992 -0.224 RESID 150 (L): N 120.820 120.820 118.883 1.937 RESID 150 (L): HA 3.718 3.718 4.070 -0.352 RESID 150 (L): C 179.476 179.476 179.531 -0.055 RESID 150 (L): CA 57.656 57.656 57.818 -0.162 RESID 150 (L): CB 28.936 28.936 29.609 -0.673 RESID 150 (L): H 8.113 8.113 7.190 0.923 RESID 151 (Q): N 118.698 118.698 119.157 -0.459 RESID 151 (Q): HA 3.990 3.990 3.647 0.343 RESID 151 (Q): C 178.418 178.418 177.367 1.051 RESID 151 (Q): CA 58.570 58.570 59.765 -1.195 RESID 151 (Q): CB 38.409 38.409 37.487 0.922 RESID 151 (Q): H 8.282 8.282 7.523 0.759 RESID 152 (E): N 120.750 120.750 120.172 0.578 RESID 152 (E): HA 4.035 4.035 3.977 0.058 RESID 152 (E): C 178.916 178.916 178.864 0.052 RESID 152 (E): CA 59.223 59.223 59.394 -0.171 RESID 152 (E): CB 29.322 29.322 29.189 0.133 RESID 152 (E): H 7.499 7.499 8.209 -0.710 RESID 153 (V): N 120.317 120.317 120.457 -0.140 RESID 153 (V): HA 3.695 3.695 3.805 -0.110 RESID 153 (V): C 178.846 178.846 178.345 0.501 RESID 153 (V): CA 65.832 65.832 66.519 -0.687 RESID 153 (V): CB 31.921 31.921 31.703 0.218 RESID 153 (V): H 7.763 7.763 8.358 -0.595 RESID 154 (L): N 121.374 121.374 119.576 1.798 RESID 154 (L): HA 3.917 3.917 3.855 0.062 RESID 154 (L): C 178.836 178.836 178.308 0.528 RESID 154 (L): CA 57.439 57.439 60.514 -3.075 RESID 154 (L): CB 41.797 41.797 42.042 -0.245 RESID 154 (L): H 7.731 7.731 8.012 -0.281 RESID 155 (A): N 121.695 121.695 123.819 -2.124 RESID 155 (A): HA 4.145 4.145 3.796 0.349 RESID 155 (A): C 179.502 179.502 179.762 -0.260 RESID 155 (A): CA 54.175 54.175 55.463 -1.288 RESID 155 (A): CB 18.499 18.499 18.681 -0.182 RESID 155 (A): H 7.896 7.896 7.822 0.074 RESID 156 (M): N 117.652 117.652 118.810 -1.158 RESID 156 (M): HA 4.228 4.228 3.905 0.323 RESID 156 (M): C 177.366 177.366 178.183 -0.817 RESID 156 (M): CA 57.306 57.306 59.334 -2.028 RESID 156 (M): CB 32.373 32.373 32.554 -0.181 RESID 156 (M): H 7.778 7.778 8.388 -0.610 RESID 157 (N): N 117.853 117.853 117.140 0.713 RESID 157 (N): HA 4.588 4.588 4.164 0.424 RESID 157 (N): C 175.211 175.211 177.738 -2.527 RESID 157 (N): CA 54.068 54.068 57.212 -3.144 RESID 157 (N): CB 39.125 39.125 38.248 0.877 RESID 157 (N): H 8.009 8.009 8.334 -0.325 RESID 158 (N): N 117.684 117.684 117.355 0.329 RESID 158 (N): HA 4.612 4.612 4.316 0.296 RESID 158 (N): C 174.669 174.669 177.243 -2.574 RESID 158 (N): CA 53.554 53.554 56.102 -2.547 RESID 158 (N): CB 39.343 39.343 37.986 1.357 RESID 158 (N): H 7.951 7.951 8.861 -0.910 RESID 159 (N): N 119.399 119.399 117.068 2.331 RESID 159 (N): HA 4.583 4.583 4.392 0.191 RESID 159 (N): C 175.563 175.563 177.631 -2.068 RESID 159 (N): CA 53.901 53.901 56.669 -2.768 RESID 159 (N): CB 38.425 38.425 38.104 0.321 RESID 159 (N): H 8.319 8.319 7.681 0.638 RESID 160 (S): N 115.453 115.453 117.199 -1.746 RESID 160 (S): HA 4.324 4.324 4.087 0.237 RESID 160 (S): C 174.952 174.952 177.075 -2.123 RESID 160 (S): CA 58.851 58.851 61.257 -2.405 RESID 160 (S): CB 63.704 63.704 62.890 0.814 RESID 160 (S): H 8.297 8.297 7.495 0.802 RESID 161 (G): N 110.851 110.851 106.571 4.280 RESID 161 (G): HA 4.146 4.146 4.067 0.079 RESID 161 (G): C 173.974 173.974 177.684 -3.710 RESID 161 (G): CA 45.348 45.348 48.175 -2.827 RESID 161 (G): CB 42.245 42.245 41.700 0.545 RESID 161 (G): H 8.328 8.328 8.277 0.051 RESID 162 (E): N 120.859 120.859 118.562 2.297 RESID 162 (E): HA 4.211 4.211 4.219 -0.008 RESID 162 (E): C 177.522 177.522 177.355 0.167 RESID 162 (E): CA 56.065 56.065 58.937 -2.872 RESID 162 (E): CB 29.852 29.852 28.930 0.922 RESID 162 (E): H 8.244 8.244 7.943 0.301 RESID 163 (L): N 124.226 124.226 118.094 6.132 RESID 163 (L): HA 3.889 3.889 4.321 -0.432 RESID 163 (L): C 178.043 178.043 176.726 1.317 RESID 163 (L): CA 57.163 57.163 54.295 2.868 RESID 163 (L): CB 41.840 41.840 41.965 -0.125 RESID 163 (L): H 8.337 8.337 7.571 0.766 RESID 164 (D): N 116.994 116.994 119.226 -2.232 RESID 164 (D): HA 4.327 4.327 4.266 0.061 RESID 164 (D): C 176.423 176.423 176.832 -0.409 RESID 164 (D): CA 55.427 55.427 54.747 0.680 RESID 164 (D): H 8.188 8.188 7.725 0.463 RESID 165 (D): N 118.967 118.967 119.219 -0.252 RESID 165 (D): HA 4.443 4.443 4.395 0.048 RESID 165 (D): C 175.654 175.654 176.121 -0.467 RESID 165 (D): CA 54.707 54.707 55.052 -0.345 RESID 165 (D): CB 40.973 40.973 41.307 -0.334 RESID 165 (D): H 7.701 7.701 7.946 -0.245 RESID 166 (I): N 122.002 122.002 119.434 2.568 RESID 166 (I): HA 4.049 4.049 4.023 0.026 RESID 166 (I): C 175.180 175.180 175.114 0.066 RESID 166 (I): CA 60.396 60.396 59.718 0.678 RESID 166 (I): CB 39.185 39.185 37.736 1.449 RESID 166 (I): H 7.388 7.388 7.269 0.119 N HA C CA CB H RESID 3 (S): 1.813 -0.007 0.233 -0.573 -0.366 -0.480 RESID 4 (N): 3.264 -0.149 -0.670 -0.431 -0.172 0.218 RESID 5 (A): 0.735 -0.336 -0.288 0.447 -0.451 1.149 RESID 6 (A): -3.529 -0.138 1.060 0.306 -0.145 0.479 RESID 7 (R): 1.608 -0.253 0.958 -0.201 -0.817 -0.333 RESID 8 (V): 4.111 -0.423 -0.371 0.504 -0.429 0.232 RESID 9 (V): -0.342 -0.209 -0.216 0.218 0.195 0.645 RESID 10 (A): 0.986 -0.085 -2.512 -0.049 -0.511 -0.406 RESID 11 (T): 1.310 -0.121 -0.953 -0.972 -0.343 -0.353 RESID 12 (A): 1.388 -0.093 0.128 0.780 0.601 0.186 RESID 13 (K): 0.001 -0.122 1.759 -0.320 -0.043 0.212 RESID 14 (D): 2.317 -0.040 1.053 0.608 -0.386 -0.018 RESID 15 (F): 1.472 0.084 0.507 0.740 -1.550 0.458 RESID 16 (D): 1.846 -0.435 0.671 0.655 1.233 0.360 RESID 17 (K): -1.646 -0.082 0.631 -0.011 -0.100 0.095 RESID 18 (V): -7.032 0.442 0.221 -1.893 -0.662 -0.169 RESID 19 (G): 0.916 ----- 0.426 0.494 ----- -0.014 RESID 20 (L): 2.141 0.331 0.964 -0.511 0.246 -0.321 RESID 21 (G): -1.699 ----- 0.281 -0.098 ----- 0.045 RESID 22 (I): -0.832 0.217 -1.536 -3.571 -1.944 0.314 RESID 23 (I): 0.312 -0.072 -0.193 1.897 0.112 -0.519 RESID 24 (G): -4.517 ----- -0.755 0.894 ----- -0.480 RESID 25 (Y): -0.006 -0.038 -1.198 0.289 0.209 -0.449 RESID 26 (Y): 0.057 -0.004 0.690 1.853 -0.718 -0.023 RESID 27 (L): -1.388 0.448 -0.076 0.384 1.433 0.389 RESID 28 (Q): 1.098 -0.160 -0.948 1.600 0.436 -0.291 RESID 29 (L): 0.812 -0.125 1.667 0.896 0.710 0.662 RESID 30 (Y): -0.376 0.268 -1.404 -1.725 1.361 -0.123 RESID 31 (A): 0.602 -0.302 -0.353 0.495 -0.010 0.287 RESID 32 (V): -2.429 -0.195 -0.972 0.535 0.068 0.179 RESID 33 (E): -0.545 -0.205 0.894 0.357 -0.449 -0.229 RESID 34 (L): -0.478 -0.235 0.206 -0.394 0.512 0.887 RESID 35 (I): 0.714 -0.049 -0.377 0.071 0.970 0.526 RESID 36 (L): -3.581 -0.045 -0.056 -1.296 -1.163 0.508 RESID 37 (S): 2.853 -0.048 -0.896 0.513 -0.002 -0.613 RESID 38 (E): 1.106 0.047 -0.131 -0.653 -0.101 -0.298 RESID 39 (E): 2.191 -0.074 0.937 -0.009 -0.043 0.020 RESID 40 (D): 0.219 -0.080 -0.575 -0.594 -0.904 0.421 RESID 41 (R): -2.814 -0.187 -0.313 -0.436 -1.005 -1.075 RESID 42 (S): -0.830 -0.262 0.142 -0.188 0.084 -0.134 RESID 43 (Q): 0.577 0.040 0.509 -0.610 -0.665 0.127 RESID 44 (E): 0.606 -0.096 0.662 1.149 -0.514 1.003 RESID 45 (M): 2.714 0.074 -0.675 0.511 0.797 -0.170 RESID 46 (T): 3.335 -0.278 0.076 0.343 -0.437 -0.453 RESID 47 (A): 1.138 -0.075 0.489 0.361 -0.762 0.595 RESID 48 (L): 1.224 0.123 -0.448 0.261 -0.451 0.042 RESID 49 (A): 0.289 -0.030 -0.651 0.604 -1.107 -0.117 RESID 50 (T): -1.346 -0.101 -0.452 -0.715 0.287 0.345 RESID 51 (E): 0.994 0.187 1.086 0.182 -0.179 0.157 RESID 52 (L): 2.280 -0.109 -0.115 0.174 0.274 0.970 RESID 53 (L): 0.054 0.157 0.920 0.400 0.310 0.795 RESID 54 (D): 1.127 -0.009 0.234 -0.154 0.114 0.122 RESID 55 (T): 3.223 -0.138 0.185 -0.253 -0.215 0.784 RESID 56 (I): 2.634 -0.113 -0.174 -0.867 0.606 0.191 RESID 57 (E): -0.320 0.024 0.871 -0.257 -0.037 -0.444 RESID 58 (A): 0.132 -0.100 0.357 0.189 -0.396 -0.083 RESID 59 (F): 2.109 0.092 -0.027 -0.330 -0.127 -0.623 RESID 60 (K): -2.209 -0.206 1.230 0.530 -0.125 -0.755 RESID 61 (K): 1.081 -0.030 -0.124 -0.568 0.320 -0.274 RESID 62 (E): 4.087 -0.119 1.081 0.216 -0.055 0.060 RESID 63 (I): 1.477 -0.399 0.739 1.167 -2.289 0.351 RESID 64 (G): -1.221 ----- 0.046 -0.752 ----- -0.521 RESID 65 (G): 0.905 ----- -0.441 0.431 ----- -0.411 RESID 66 (E): 2.162 0.075 0.238 -1.703 0.174 -0.501 RESID 67 (S): 5.675 -0.280 -0.596 -1.383 0.013 -0.014 RESID 68 (E): 0.123 0.077 -1.688 -2.287 0.604 -0.597 RESID 69 (A): 3.790 -0.148 -0.551 -2.135 1.153 -0.104 RESID 70 (E): 3.788 0.083 2.033 -1.184 0.583 0.718 RESID 71 (D): 2.140 0.026 -0.448 -2.138 -0.528 0.722 RESID 72 (S): 2.797 -0.395 1.232 1.056 -0.381 0.183 RESID 73 (D): -1.049 -0.129 0.723 -0.055 0.676 -0.408 RESID 74 (K): 2.373 -0.224 -0.796 -0.949 -0.354 0.496 RESID 75 (S): 0.739 -0.106 -0.088 -0.753 0.428 0.177 RESID 76 (L): 0.599 0.103 0.316 -0.734 -0.109 0.354 RESID 77 (H): 2.468 0.227 0.944 -1.373 0.658 -0.246 RESID 78 (V): 1.342 -0.051 -0.125 -0.052 0.297 0.496 RESID 79 (M): -0.115 -0.062 2.554 -0.149 1.907 -0.092 RESID 80 (N): -0.034 -0.397 0.634 0.758 1.471 -0.353 RESID 81 (T): -1.243 -0.071 -1.128 0.152 0.483 0.131 RESID 82 (L): -1.324 -0.058 -1.070 -1.238 0.482 0.154 RESID 83 (I): 3.030 -0.204 -0.678 -0.439 -0.599 0.276 RESID 84 (H): 0.820 0.063 -0.041 -0.202 0.797 -1.428 RESID 85 (D): 2.440 -0.182 -1.337 -0.222 0.228 0.559 RESID 86 (Q): -4.202 -0.220 0.233 -0.889 0.328 0.255 RESID 87 (E): 1.247 0.297 -0.085 -0.623 0.214 0.173 RESID 88 (K): -0.323 -0.294 -1.470 0.557 0.023 -0.833 RESID 89 (A): 0.373 -0.312 -1.420 0.752 0.686 0.431 RESID 90 (K): -0.929 1.766 -0.800 0.353 1.538 -0.778 RESID 91 (I): -1.797 -0.153 0.608 -1.004 -0.345 -0.116 RESID 92 (Y): 1.180 -0.070 0.307 0.077 0.941 0.593 RESID 93 (M): -2.268 -0.078 2.455 -0.523 -1.327 -0.377 RESID 94 (L): 4.925 -0.040 -0.338 0.237 0.602 0.567 RESID 95 (N): 3.047 -0.089 0.765 -0.046 ----- 0.800 RESID 96 (F): 1.112 0.230 1.053 0.487 ----- 0.009 RESID 97 (T): 0.640 -0.438 -0.612 1.216 -0.127 -0.353 RESID 98 (M): -1.260 -0.006 -0.792 0.517 0.640 0.100 RESID 99 (S): -2.065 -0.051 -0.434 0.669 -0.101 -0.399 RESID 100 (L): 1.439 -0.119 -0.666 0.741 0.127 -0.134 RESID 101 (Y): 1.096 -0.047 -0.624 0.708 2.590 -0.018 RESID 102 (N): 2.380 -0.082 1.203 -0.042 ----- -0.165 RESID 103 (E): -1.585 -0.007 0.329 -0.123 -0.235 -0.276 RESID 104 (K): 1.863 -0.007 -0.533 -1.398 -2.989 0.667 RESID 105 (L): 2.396 -0.095 1.642 0.413 1.157 0.683 RESID 106 (K): -0.444 0.184 -0.943 0.500 -0.145 -0.583 RESID 107 (Q): 3.070 -0.074 -0.303 0.326 -1.307 0.040 RESID 108 (L): 1.682 -0.666 0.754 0.856 0.306 0.945 RESID 109 (K): 2.052 0.083 0.740 0.009 -0.092 -0.554 RESID 110 (D): 3.661 -0.341 2.136 1.482 -0.776 0.113 RESID 111 (G): 3.916 ----- ----- -2.364 ----- 1.122 RESID 112 (P): ----- 0.459 -0.887 -1.505 2.768 ----- RESID 113 (W): -0.229 -0.226 -0.820 1.481 -4.252 0.096 RESID 114 (D): 2.622 0.136 0.907 -0.495 0.983 -1.184 RESID 115 (V): -1.970 0.017 -0.323 0.532 -0.359 -0.226 RESID 116 (M): 1.734 0.130 1.074 -1.408 -1.788 -0.261 RESID 117 (L): 5.732 0.066 0.367 0.305 -1.233 -0.765 RESID 118 (K): -1.015 -0.076 -0.779 0.179 -0.084 -0.283 RESID 119 (R): -0.448 -0.133 1.021 0.195 -0.292 0.402 RESID 120 (S): 0.022 0.137 -0.776 0.879 0.029 0.656 RESID 121 (L): 3.532 0.022 0.755 1.023 -0.391 0.036 RESID 122 (W): 0.891 0.025 -1.716 -0.128 0.643 0.116 RESID 123 (C): 0.652 0.083 -0.284 -2.257 -1.855 0.248 RESID 124 (C): -2.551 -0.149 -1.281 0.499 0.491 0.295 RESID 125 (I): 0.253 -0.154 1.643 1.718 0.554 -0.236 RESID 126 (D): 4.542 0.189 -0.893 1.402 0.105 1.020 RESID 127 (L): 2.538 0.085 0.677 0.819 1.151 1.508 RESID 128 (I): 2.000 0.269 -1.515 -4.283 1.849 -0.353 RESID 129 (N): 4.062 0.103 -0.307 -4.163 1.121 0.007 RESID 130 (I): -1.533 1.487 -1.711 -4.710 1.726 0.717 RESID 131 (D): 1.340 0.283 -1.450 -2.592 0.409 0.242 RESID 132 (K): 1.273 0.418 -2.023 -3.580 0.685 0.278 RESID 133 (L): -0.095 -0.160 -1.384 -0.760 -1.298 0.216 RESID 134 (Q): 0.104 0.103 2.454 0.134 0.816 0.175 RESID 135 (W): -1.676 0.098 -0.039 3.697 -1.284 0.256 RESID 136 (K): -0.178 -0.242 -0.371 0.005 0.395 -1.076 RESID 137 (E): -1.203 0.028 -0.468 -0.522 -0.131 -0.212 RESID 138 (N): 1.077 0.199 -1.021 -0.813 1.399 0.637 RESID 139 (I): 0.755 0.106 0.345 0.440 0.428 -0.075 RESID 140 (M): 1.146 -0.123 0.724 3.164 0.823 0.361 RESID 141 (L): -3.314 0.032 -1.616 0.129 ----- -0.539 RESID 142 (D): -0.318 -0.057 -2.372 -3.017 0.031 -0.042 RESID 143 (L): -2.991 0.037 -2.560 -0.788 -2.060 -0.203 RESID 144 (I): -2.363 0.281 -0.298 -4.890 1.324 -0.222 RESID 145 (E): -0.220 -0.110 1.439 -0.563 -0.158 0.101 RESID 146 (Q): -1.694 -0.002 0.903 -0.958 0.953 0.938 RESID 147 (G): -0.673 -0.284 -0.657 -0.637 0.322 0.491 RESID 148 (D): 5.324 0.190 -2.947 -0.153 -0.474 0.114 RESID 149 (E): 1.824 0.022 -2.981 -0.684 -0.303 -0.224 RESID 150 (L): 1.937 -0.352 -0.055 -0.162 -0.673 0.923 RESID 151 (Q): -0.459 0.343 1.051 -1.195 0.922 0.759 RESID 152 (E): 0.578 0.058 0.052 -0.171 0.133 -0.710 RESID 153 (V): -0.140 -0.110 0.501 -0.687 0.218 -0.595 RESID 154 (L): 1.798 0.062 0.528 -3.075 -0.245 -0.281 RESID 155 (A): -2.124 0.349 -0.260 -1.288 -0.182 0.074 RESID 156 (M): -1.158 0.323 -0.817 -2.028 -0.181 -0.610 RESID 157 (N): 0.713 0.424 -2.527 -3.144 0.877 -0.325 RESID 158 (N): 0.329 0.296 -2.574 -2.547 1.357 -0.910 RESID 159 (N): 2.331 0.191 -2.068 -2.768 0.321 0.638 RESID 160 (S): -1.746 0.237 -2.123 -2.405 0.814 0.802 RESID 161 (G): 4.280 0.079 -3.710 -2.827 0.545 0.051 RESID 162 (E): 2.297 -0.008 0.167 -2.872 0.922 0.301 RESID 163 (L): 6.132 -0.432 1.317 2.868 -0.125 0.766 RESID 164 (D): -2.232 0.061 -0.409 0.680 ----- 0.463 RESID 165 (D): -0.252 0.048 -0.467 -0.345 -0.334 -0.245 RESID 166 (I): 2.568 0.026 0.066 0.678 1.449 0.119 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 195 Average Difference: -0.569 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 206 Average Difference: -0.006 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 194 Average Difference: 0.053 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 199 Average Difference: 0.231 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 177 Average Difference: -0.091 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 196 Average Difference: -0.085 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 124.459 -2.014 RESID 2 (A): HA 4.045 4.045 4.078 -0.033 RESID 2 (A): C 179.992 179.992 178.728 1.264 RESID 2 (A): CA 55.140 55.140 54.926 0.214 RESID 2 (A): CB 18.482 18.482 17.999 0.483 RESID 2 (A): H 8.545 8.545 8.358 0.187 RESID 3 (S): N 115.544 115.544 112.667 2.877 RESID 3 (S): HA 4.030 4.030 4.162 -0.132 RESID 3 (S): C 176.584 176.584 176.702 -0.118 RESID 3 (S): CA 60.748 60.748 61.131 -0.383 RESID 3 (S): CB 62.416 62.416 62.499 -0.083 RESID 3 (S): H 8.009 8.009 8.434 -0.425 RESID 4 (N): N 123.103 123.103 121.125 1.978 RESID 4 (N): HA 4.318 4.318 4.519 -0.201 RESID 4 (N): C 176.215 176.215 177.085 -0.870 RESID 4 (N): CA 55.580 55.580 55.657 -0.077 RESID 4 (N): CB 38.154 38.154 37.795 0.359 RESID 4 (N): H 7.965 7.965 7.855 0.110 RESID 5 (A): N 122.314 122.314 123.223 -0.909 RESID 5 (A): HA 3.560 3.560 3.805 -0.245 RESID 5 (A): C 178.543 178.543 178.807 -0.264 RESID 5 (A): CA 55.774 55.774 54.978 0.796 RESID 5 (A): CB 17.638 17.638 18.108 -0.470 RESID 5 (A): H 8.721 8.721 7.496 1.225 RESID 6 (A): N 117.886 117.886 121.389 -3.503 RESID 6 (A): HA 3.784 3.784 3.961 -0.177 RESID 6 (A): C 180.378 180.378 179.329 1.049 RESID 6 (A): CA 55.240 55.240 55.042 0.198 RESID 6 (A): CB 17.890 17.890 18.043 -0.153 RESID 6 (A): H 7.891 7.891 7.455 0.436 RESID 7 (R): N 120.992 120.992 119.443 1.549 RESID 7 (R): HA 3.770 3.770 4.042 -0.272 RESID 7 (R): C 179.531 179.531 178.642 0.889 RESID 7 (R): CA 59.249 59.249 59.408 -0.159 RESID 7 (R): CB 29.546 29.546 30.406 -0.860 RESID 7 (R): H 7.503 7.503 7.928 -0.425 RESID 8 (V): N 123.707 123.707 119.327 4.380 RESID 8 (V): HA 3.285 3.285 3.802 -0.517 RESID 8 (V): C 177.740 177.740 178.239 -0.499 RESID 8 (V): CA 67.839 67.839 66.667 1.172 RESID 8 (V): CB 31.516 31.516 31.297 0.219 RESID 8 (V): H 8.176 8.176 8.251 -0.075 RESID 9 (V): N 119.893 119.893 120.397 -0.504 RESID 9 (V): HA 3.286 3.286 3.507 -0.221 RESID 9 (V): C 177.535 177.535 177.868 -0.333 RESID 9 (V): CA 67.549 67.549 67.194 0.355 RESID 9 (V): CB 31.683 31.683 31.356 0.327 RESID 9 (V): H 8.329 8.329 7.948 0.381 RESID 10 (A): N 122.541 122.541 121.644 0.897 RESID 10 (A): HA 3.971 3.971 4.063 -0.092 RESID 10 (A): C 177.093 177.093 179.599 -2.506 RESID 10 (A): CA 55.448 55.448 55.481 -0.033 RESID 10 (A): CB 17.791 17.791 18.297 -0.506 RESID 10 (A): H 7.802 7.802 8.514 -0.712 RESID 11 (T): N 116.946 116.946 116.125 0.821 RESID 11 (T): HA 3.821 3.821 3.943 -0.122 RESID 11 (T): C 175.702 175.702 176.565 -0.863 RESID 11 (T): CA 66.531 66.531 67.641 -1.110 RESID 11 (T): CB 68.493 68.493 68.867 -0.374 RESID 11 (T): H 8.187 8.187 8.550 -0.363 RESID 12 (A): N 125.357 125.357 123.814 1.543 RESID 12 (A): HA 4.003 4.003 4.061 -0.058 RESID 12 (A): C 179.401 179.401 179.326 0.075 RESID 12 (A): CA 56.083 56.083 55.258 0.825 RESID 12 (A): CB 18.855 18.855 18.265 0.590 RESID 12 (A): H 8.641 8.641 8.145 0.496 RESID 13 (K): N 117.246 117.246 116.983 0.263 RESID 13 (K): HA 3.964 3.964 4.257 -0.293 RESID 13 (K): C 180.132 180.132 178.370 1.762 RESID 13 (K): CA 58.991 58.991 59.152 -0.161 RESID 13 (K): CB 32.014 32.014 32.067 -0.053 RESID 13 (K): H 7.961 7.961 7.688 0.273 RESID 14 (D): N 122.162 122.162 119.647 2.515 RESID 14 (D): HA 4.355 4.355 4.411 -0.056 RESID 14 (D): C 179.394 179.394 178.282 1.112 RESID 14 (D): CA 57.524 57.524 56.891 0.633 RESID 14 (D): CB 39.984 39.984 40.460 -0.476 RESID 14 (D): H 7.702 7.702 7.879 -0.177 RESID 15 (F): N 119.552 119.552 118.042 1.510 RESID 15 (F): HA 4.307 4.307 4.214 0.093 RESID 15 (F): C 178.383 178.383 177.862 0.521 RESID 15 (F): CA 62.313 62.313 61.480 0.833 RESID 15 (F): CB 37.340 37.340 38.781 -1.441 RESID 15 (F): H 7.970 7.970 7.709 0.261 RESID 16 (D): N 121.464 121.464 119.634 1.830 RESID 16 (D): HA 4.016 4.016 4.450 -0.434 RESID 16 (D): C 179.923 179.923 179.224 0.699 RESID 16 (D): CA 58.030 58.030 57.318 0.712 RESID 16 (D): CB 41.407 41.407 40.167 1.240 RESID 16 (D): H 8.259 8.259 7.816 0.443 RESID 17 (K): N 118.806 118.806 120.612 -1.806 RESID 17 (K): HA 4.047 4.047 4.109 -0.062 RESID 17 (K): C 178.432 178.432 177.794 0.638 RESID 17 (K): CA 59.018 59.018 59.122 -0.104 RESID 17 (K): CB 32.592 32.592 32.651 -0.059 RESID 17 (K): H 7.842 7.842 7.617 0.225 RESID 18 (V): N 110.416 110.416 117.052 -6.636 RESID 18 (V): HA 4.523 4.523 4.080 0.443 RESID 18 (V): C 176.089 176.089 175.695 0.394 RESID 18 (V): CA 60.797 60.797 62.892 -2.095 RESID 18 (V): CB 31.194 31.194 32.261 -1.067 RESID 18 (V): H 7.198 7.198 7.321 -0.123 RESID 19 (G): N 109.008 109.008 107.498 1.510 RESID 19 (G): C 175.070 175.070 174.713 0.357 RESID 19 (G): CA 45.842 45.842 45.401 0.441 RESID 19 (G): H 7.731 7.731 7.673 0.058 RESID 20 (L): N 125.244 125.244 123.084 2.160 RESID 20 (L): HA 4.938 4.938 4.611 0.327 RESID 20 (L): C 177.890 177.890 176.945 0.945 RESID 20 (L): CA 52.674 52.674 53.192 -0.518 RESID 20 (L): CB 40.239 40.239 39.996 0.243 RESID 20 (L): H 8.102 8.102 8.294 -0.192 RESID 21 (G): N 108.031 108.031 109.771 -1.740 RESID 21 (G): C 176.174 176.174 175.884 0.290 RESID 21 (G): CA 47.352 47.352 47.416 -0.064 RESID 21 (G): H 8.046 8.046 8.000 0.046 RESID 22 (I): N 121.173 121.173 121.948 -0.775 RESID 22 (I): HA 3.944 3.944 3.698 0.246 RESID 22 (I): C 176.119 176.119 177.636 -1.517 RESID 22 (I): CA 61.179 61.179 64.688 -3.509 RESID 22 (I): CB 35.934 35.934 37.908 -1.974 RESID 22 (I): H 8.395 8.395 8.060 0.335 RESID 23 (I): N 120.647 120.647 120.267 0.380 RESID 23 (I): HA 3.713 3.713 3.839 -0.126 RESID 23 (I): C 178.458 178.458 178.504 -0.046 RESID 23 (I): CA 64.266 64.266 62.264 2.002 RESID 23 (I): CB 36.272 36.272 36.206 0.066 RESID 23 (I): H 6.824 6.824 7.410 -0.586 RESID 24 (G): N 103.326 103.326 107.827 -4.501 RESID 24 (G): C 174.914 174.914 175.639 -0.725 RESID 24 (G): CA 47.998 47.998 47.057 0.941 RESID 24 (G): H 7.412 7.412 7.803 -0.391 RESID 25 (Y): N 124.188 124.188 124.079 0.109 RESID 25 (Y): HA 3.734 3.734 3.783 -0.049 RESID 25 (Y): C 176.055 176.055 177.207 -1.152 RESID 25 (Y): CA 60.962 60.962 60.651 0.311 RESID 25 (Y): CB 37.888 37.888 37.638 0.250 RESID 25 (Y): H 7.861 7.861 8.207 -0.346 RESID 26 (Y): N 117.390 117.390 117.426 -0.036 RESID 26 (Y): HA 3.881 3.881 3.927 -0.046 RESID 26 (Y): C 178.653 178.653 177.939 0.714 RESID 26 (Y): CA 64.270 64.270 62.371 1.899 RESID 26 (Y): CB 37.453 37.453 38.182 -0.729 RESID 26 (Y): H 7.594 7.594 7.546 0.048 RESID 27 (L): N 118.536 118.536 119.481 -0.945 RESID 27 (L): HA 4.277 4.277 3.795 0.482 RESID 27 (L): C 179.025 179.025 178.951 0.074 RESID 27 (L): CA 58.382 58.382 58.271 0.111 RESID 27 (L): CB 42.595 42.595 41.024 1.571 RESID 27 (L): H 8.226 8.226 7.912 0.314 RESID 28 (Q): N 119.110 119.110 117.851 1.259 RESID 28 (Q): HA 3.665 3.665 3.822 -0.157 RESID 28 (Q): C 177.406 177.406 178.388 -0.982 RESID 28 (Q): CA 60.626 60.626 58.956 1.669 RESID 28 (Q): CB 28.959 28.959 28.532 0.427 RESID 28 (Q): H 8.007 8.007 8.147 -0.140 RESID 29 (L): N 121.623 121.623 120.984 0.639 RESID 29 (L): HA 3.718 3.718 3.871 -0.153 RESID 29 (L): C 179.706 179.706 178.130 1.576 RESID 29 (L): CA 58.382 58.382 57.573 0.809 RESID 29 (L): CB 42.114 42.114 41.431 0.683 RESID 29 (L): H 7.938 7.938 7.277 0.661 RESID 30 (Y): N 120.084 120.084 120.780 -0.696 RESID 30 (Y): HA 4.132 4.132 4.010 0.122 RESID 30 (Y): C 175.611 175.611 177.163 -1.552 RESID 30 (Y): CA 58.951 58.951 59.676 -0.725 RESID 30 (Y): CB 39.302 39.302 37.729 1.573 RESID 30 (Y): H 7.974 7.974 8.178 -0.204 RESID 31 (A): N 121.802 121.802 121.158 0.644 RESID 31 (A): HA 3.343 3.343 3.459 -0.116 RESID 31 (A): C 178.911 178.911 179.274 -0.363 RESID 31 (A): CA 55.429 55.429 54.811 0.618 RESID 31 (A): CB 17.895 17.895 17.808 0.087 RESID 31 (A): H 8.504 8.504 8.011 0.493 RESID 32 (V): N 116.528 116.528 119.012 -2.484 RESID 32 (V): HA 3.249 3.249 3.412 -0.163 RESID 32 (V): C 176.963 176.963 178.024 -1.061 RESID 32 (V): CA 67.723 67.723 67.385 0.338 RESID 32 (V): CB 31.403 31.403 31.479 -0.076 RESID 32 (V): H 8.027 8.027 7.982 0.045 RESID 33 (E): N 118.609 118.609 119.278 -0.669 RESID 33 (E): HA 3.804 3.804 3.990 -0.186 RESID 33 (E): C 180.234 180.234 179.217 1.017 RESID 33 (E): CA 59.446 59.446 59.224 0.222 RESID 33 (E): CB 28.711 28.711 29.654 -0.942 RESID 33 (E): H 7.299 7.299 7.587 -0.288 RESID 34 (L): N 120.831 120.831 121.725 -0.894 RESID 34 (L): HA 3.702 3.702 3.837 -0.135 RESID 34 (L): C 180.024 180.024 178.558 1.466 RESID 34 (L): CA 57.815 57.815 57.922 -0.108 RESID 34 (L): CB 42.097 42.097 41.649 0.448 RESID 34 (L): H 8.168 8.168 7.568 0.600 RESID 35 (I): N 120.733 120.733 118.279 2.454 RESID 35 (I): HA 3.589 3.589 3.522 0.067 RESID 35 (I): C 178.501 178.501 178.456 0.045 RESID 35 (I): CA 65.363 65.363 65.224 0.139 RESID 35 (I): CB 38.960 38.960 37.732 1.228 RESID 35 (I): H 8.064 8.064 7.773 0.291 RESID 36 (L): N 115.519 115.519 118.984 -3.465 RESID 36 (L): HA 3.958 3.958 4.018 -0.060 RESID 36 (L): C 178.244 178.244 178.168 0.076 RESID 36 (L): CA 56.069 56.069 57.239 -1.170 RESID 36 (L): CB 40.528 40.528 41.691 -1.163 RESID 36 (L): H 8.370 8.370 7.593 0.777 RESID 37 (S): N 113.976 113.976 111.058 2.918 RESID 37 (S): HA 4.197 4.197 4.271 -0.074 RESID 37 (S): C 173.934 173.934 175.077 -1.143 RESID 37 (S): CA 60.204 60.204 59.572 0.632 RESID 37 (S): CB 63.507 63.507 63.321 0.186 RESID 37 (S): H 7.523 7.523 7.882 -0.359 RESID 38 (E): N 123.219 123.219 122.299 0.920 RESID 38 (E): HA 4.426 4.426 4.304 0.122 RESID 38 (E): C 175.767 175.767 176.100 -0.333 RESID 38 (E): CA 55.046 55.046 56.386 -1.340 RESID 38 (E): CB 30.395 30.395 29.713 0.682 RESID 38 (E): H 7.185 7.185 7.513 -0.328 RESID 39 (E): N 126.955 126.955 124.343 2.612 RESID 39 (E): HA 3.985 3.985 4.100 -0.115 RESID 39 (E): C 176.861 176.861 176.339 0.522 RESID 39 (E): CA 58.331 58.331 58.391 -0.060 RESID 39 (E): CB 30.008 30.008 30.107 -0.099 RESID 39 (E): H 8.632 8.632 8.658 -0.026 RESID 40 (D): N 119.763 119.763 119.448 0.315 RESID 40 (D): HA 4.616 4.616 4.787 -0.171 RESID 40 (D): C 174.989 174.989 175.360 -0.371 RESID 40 (D): CA 53.281 53.281 54.053 -0.772 RESID 40 (D): CB 39.814 39.814 41.059 -1.245 RESID 40 (D): H 8.560 8.560 8.378 0.182 RESID 41 (R): N 119.595 119.595 122.293 -2.698 RESID 41 (R): HA 4.390 4.390 4.596 -0.206 RESID 41 (R): C 175.553 175.553 174.840 0.713 RESID 41 (R): CA 54.707 54.707 55.360 -0.653 RESID 41 (R): CB 31.865 31.865 33.463 -1.598 RESID 41 (R): H 7.443 7.443 8.559 -1.116 RESID 42 (S): N 119.463 119.463 118.123 1.340 RESID 42 (S): HA 4.381 4.381 4.721 -0.340 RESID 42 (S): C 175.361 175.361 174.697 0.664 RESID 42 (S): CA 57.137 57.137 56.751 0.386 RESID 42 (S): CB 65.166 65.166 65.402 -0.236 RESID 42 (S): H 8.556 8.556 8.238 0.318 RESID 43 (Q): N 122.535 122.535 122.848 -0.313 RESID 43 (Q): HA 4.018 4.018 4.001 0.017 RESID 43 (Q): C 178.768 178.768 177.945 0.823 RESID 43 (Q): CA 59.073 59.073 59.349 -0.276 RESID 43 (Q): CB 27.871 27.871 28.578 -0.707 RESID 43 (Q): H 9.087 9.087 8.859 0.228 RESID 44 (E): N 120.308 120.308 118.959 1.349 RESID 44 (E): HA 3.982 3.982 4.142 -0.160 RESID 44 (E): C 179.737 179.737 178.876 0.861 RESID 44 (E): CA 60.142 60.142 59.373 0.769 RESID 44 (E): CB 28.801 28.801 29.043 -0.242 RESID 44 (E): H 8.958 8.958 8.829 0.129 RESID 45 (M): N 120.968 120.968 118.361 2.607 RESID 45 (M): HA 4.432 4.432 4.204 0.228 RESID 45 (M): C 178.153 178.153 178.767 -0.614 RESID 45 (M): CA 57.117 57.117 58.815 -1.698 RESID 45 (M): CB 32.517 32.517 32.546 -0.029 RESID 45 (M): H 7.740 7.740 7.937 -0.197 RESID 46 (T): N 120.159 120.159 115.973 4.186 RESID 46 (T): HA 3.620 3.620 3.960 -0.340 RESID 46 (T): C 176.389 176.389 176.408 -0.019 RESID 46 (T): CA 67.416 67.416 66.741 0.675 RESID 46 (T): CB 68.208 68.208 68.527 -0.319 RESID 46 (T): H 8.190 8.190 8.559 -0.369 RESID 47 (A): N 124.729 124.729 123.979 0.750 RESID 47 (A): HA 4.060 4.060 4.129 -0.069 RESID 47 (A): C 179.554 179.554 179.255 0.299 RESID 47 (A): CA 55.195 55.195 54.868 0.327 RESID 47 (A): CB 17.654 17.654 18.152 -0.498 RESID 47 (A): H 8.292 8.292 8.035 0.257 RESID 48 (L): N 122.244 122.244 120.755 1.489 RESID 48 (L): HA 4.195 4.195 4.056 0.139 RESID 48 (L): C 178.022 178.022 178.455 -0.433 RESID 48 (L): CA 57.695 57.695 57.466 0.229 RESID 48 (L): CB 41.236 41.236 41.660 -0.424 RESID 48 (L): H 7.723 7.723 7.787 -0.064 RESID 49 (A): N 120.883 120.883 120.197 0.686 RESID 49 (A): HA 3.854 3.854 3.912 -0.058 RESID 49 (A): C 178.770 178.770 179.364 -0.594 RESID 49 (A): CA 55.836 55.836 55.095 0.741 RESID 49 (A): CB 17.137 17.137 18.176 -1.039 RESID 49 (A): H 8.210 8.210 7.837 0.373 RESID 50 (T): N 113.676 113.676 115.145 -1.469 RESID 50 (T): HA 3.765 3.765 3.871 -0.106 RESID 50 (T): C 175.836 175.836 176.352 -0.516 RESID 50 (T): CA 66.975 66.975 67.419 -0.444 RESID 50 (T): CB 68.976 68.976 68.559 0.417 RESID 50 (T): H 7.891 7.891 7.555 0.336 RESID 51 (E): N 123.445 123.445 121.801 1.644 RESID 51 (E): HA 4.221 4.221 4.016 0.205 RESID 51 (E): C 179.906 179.906 178.828 1.078 RESID 51 (E): CA 59.436 59.436 59.415 0.021 RESID 51 (E): CB 29.498 29.498 29.555 -0.057 RESID 51 (E): H 7.877 7.877 7.710 0.167 RESID 52 (L): N 121.629 121.629 119.252 2.377 RESID 52 (L): HA 3.907 3.907 4.022 -0.115 RESID 52 (L): C 178.993 178.993 179.088 -0.095 RESID 52 (L): CA 57.840 57.840 57.565 0.275 RESID 52 (L): CB 42.076 42.076 41.817 0.259 RESID 52 (L): H 8.670 8.670 7.413 1.257 RESID 53 (L): N 119.996 119.996 119.125 0.871 RESID 53 (L): HA 3.949 3.949 3.830 0.119 RESID 53 (L): C 179.950 179.950 178.602 1.348 RESID 53 (L): CA 58.480 58.480 58.227 0.253 RESID 53 (L): CB 41.341 41.341 40.899 0.442 RESID 53 (L): H 8.336 8.336 7.581 0.755 RESID 54 (D): N 120.632 120.632 118.186 2.446 RESID 54 (D): HA 4.409 4.409 4.370 0.039 RESID 54 (D): C 179.383 179.383 178.729 0.654 RESID 54 (D): CA 57.510 57.510 57.349 0.161 RESID 54 (D): CB 40.275 40.275 40.412 -0.137 RESID 54 (D): H 7.884 7.884 7.782 0.102 RESID 55 (T): N 121.006 121.006 117.297 3.709 RESID 55 (T): HA 3.923 3.923 4.068 -0.145 RESID 55 (T): C 177.066 177.066 176.962 0.104 RESID 55 (T): CA 67.018 67.018 67.337 -0.319 RESID 55 (T): CB 68.725 68.725 68.954 -0.229 RESID 55 (T): H 8.279 8.279 7.378 0.901 RESID 56 (I): N 125.465 125.465 123.168 2.297 RESID 56 (I): HA 3.748 3.748 3.820 -0.072 RESID 56 (I): C 177.879 177.879 178.121 -0.242 RESID 56 (I): CA 65.765 65.765 66.638 -0.873 RESID 56 (I): CB 38.646 38.646 37.925 0.721 RESID 56 (I): H 8.872 8.872 8.624 0.248 RESID 57 (E): N 119.951 119.951 119.448 0.503 RESID 57 (E): HA 4.034 4.034 3.999 0.035 RESID 57 (E): C 179.357 179.357 179.069 0.288 RESID 57 (E): CA 59.241 59.241 59.763 -0.522 RESID 57 (E): CB 29.226 29.226 29.438 -0.212 RESID 57 (E): H 8.024 8.024 8.586 -0.562 RESID 58 (A): N 122.402 122.402 122.773 -0.371 RESID 58 (A): HA 4.044 4.044 4.158 -0.114 RESID 58 (A): C 180.049 180.049 179.567 0.482 RESID 58 (A): CA 55.167 55.167 54.990 0.177 RESID 58 (A): CB 17.836 17.836 18.371 -0.535 RESID 58 (A): H 8.026 8.026 8.208 -0.182 RESID 59 (F): N 122.034 122.034 120.641 1.393 RESID 59 (F): HA 4.165 4.165 4.167 -0.002 RESID 59 (F): C 177.169 177.169 177.281 -0.112 RESID 59 (F): CA 61.373 61.373 61.419 -0.046 RESID 59 (F): CB 39.384 39.384 39.545 -0.161 RESID 59 (F): H 8.243 8.243 8.924 -0.681 RESID 60 (K): N 117.415 117.415 119.559 -2.144 RESID 60 (K): HA 3.490 3.490 3.675 -0.185 RESID 60 (K): C 179.705 179.705 178.734 0.971 RESID 60 (K): CA 60.051 60.051 59.535 0.516 RESID 60 (K): CB 32.376 32.376 32.528 -0.152 RESID 60 (K): H 7.978 7.978 8.575 -0.597 RESID 61 (K): N 119.540 119.540 117.814 1.726 RESID 61 (K): HA 3.942 3.942 3.947 -0.005 RESID 61 (K): C 178.728 178.728 178.818 -0.090 RESID 61 (K): CA 58.878 58.878 59.624 -0.746 RESID 61 (K): CB 32.626 32.626 32.256 0.370 RESID 61 (K): H 7.853 7.853 8.078 -0.225 RESID 62 (E): N 121.166 121.166 117.238 3.928 RESID 62 (E): HA 3.933 3.933 4.020 -0.087 RESID 62 (E): C 178.405 178.405 177.278 1.127 RESID 62 (E): CA 58.655 58.655 58.467 0.188 RESID 62 (E): CB 29.439 29.439 29.661 -0.222 RESID 62 (E): H 7.956 7.956 7.685 0.271 RESID 63 (I): N 117.896 117.896 116.728 1.168 RESID 63 (I): HA 3.707 3.707 4.120 -0.413 RESID 63 (I): C 177.438 177.438 176.704 0.734 RESID 63 (I): CA 61.473 61.473 60.307 1.166 RESID 63 (I): CB 36.546 36.546 38.930 -2.384 RESID 63 (I): H 7.652 7.652 7.298 0.354 RESID 64 (G): N 108.028 108.028 109.173 -1.145 RESID 64 (G): C 175.261 175.261 175.180 0.081 RESID 64 (G): CA 45.891 45.891 46.634 -0.743 RESID 64 (G): H 7.654 7.654 8.171 -0.517 RESID 65 (G): N 108.488 108.488 107.492 0.996 RESID 65 (G): C 174.844 174.844 174.932 -0.088 RESID 65 (G): CA 45.608 45.608 45.057 0.551 RESID 65 (G): H 7.817 7.817 8.053 -0.236 RESID 66 (E): N 121.078 121.078 119.302 1.776 RESID 66 (E): HA 4.167 4.167 4.079 0.088 RESID 66 (E): C 177.218 177.218 176.817 0.401 RESID 66 (E): CA 57.075 57.075 58.749 -1.674 RESID 66 (E): CB 30.015 30.015 29.746 0.269 RESID 66 (E): H 8.195 8.195 8.584 -0.389 RESID 67 (S): N 116.370 116.370 110.997 5.373 RESID 67 (S): HA 4.187 4.187 4.465 -0.278 RESID 67 (S): C 174.670 174.670 175.337 -0.667 RESID 67 (S): CA 58.875 58.875 59.771 -0.896 RESID 67 (S): CB 63.783 63.783 63.830 -0.047 RESID 67 (S): H 8.205 8.205 8.248 -0.043 RESID 68 (E): N 122.388 122.388 121.976 0.412 RESID 68 (E): HA 4.173 4.173 4.085 0.088 RESID 68 (E): C 176.364 176.364 177.860 -1.496 RESID 68 (E): CA 56.734 56.734 59.087 -2.353 RESID 68 (E): CB 29.986 29.986 29.400 0.586 RESID 68 (E): H 8.170 8.170 8.742 -0.572 RESID 69 (A): N 124.265 124.265 120.452 3.813 RESID 69 (A): HA 4.212 4.212 4.307 -0.095 RESID 69 (A): C 178.042 178.042 178.537 -0.495 RESID 69 (A): CA 52.468 52.468 54.540 -2.072 RESID 69 (A): CB 19.411 19.411 18.351 1.060 RESID 69 (A): H 7.931 7.931 7.257 0.674 RESID 70 (E): N 121.086 121.086 117.601 3.485 RESID 70 (E): HA 4.110 4.110 4.003 0.107 RESID 70 (E): C 180.047 180.047 177.824 2.223 RESID 70 (E): CA 57.325 57.325 58.836 -1.511 RESID 70 (E): CB 29.969 29.969 29.758 0.211 RESID 70 (E): H 8.447 8.447 7.786 0.661 RESID 71 (D): N 120.210 120.210 117.877 2.333 RESID 71 (D): HA 4.545 4.545 4.489 0.056 RESID 71 (D): C 176.385 176.385 176.829 -0.444 RESID 71 (D): CA 54.149 54.149 56.318 -2.169 RESID 71 (D): CB 40.756 40.756 41.185 -0.429 RESID 71 (D): H 8.308 8.308 7.505 0.803 RESID 72 (S): N 116.137 116.137 113.381 2.756 RESID 72 (S): HA 4.259 4.259 4.650 -0.391 RESID 72 (S): C 174.578 174.578 173.105 1.473 RESID 72 (S): CA 58.851 58.851 57.643 1.208 RESID 72 (S): CB 63.870 63.870 63.197 0.673 RESID 72 (S): H 7.954 7.954 7.848 0.106 RESID 73 (D): N 122.500 122.500 124.299 -1.799 RESID 73 (D): HA 4.534 4.534 4.748 -0.214 RESID 73 (D): C 176.903 176.903 176.291 0.612 RESID 73 (D): CA 54.442 54.442 54.439 0.003 RESID 73 (D): CB 41.253 41.253 40.300 0.953 RESID 73 (D): H 8.384 8.384 8.829 -0.445 RESID 74 (K): N 123.374 123.374 120.004 3.370 RESID 74 (K): HA 4.099 4.099 4.369 -0.270 RESID 74 (K): C 177.606 177.606 178.516 -0.910 RESID 74 (K): CA 57.527 57.527 58.111 -0.584 RESID 74 (K): CB 32.115 32.115 33.515 -1.400 RESID 74 (K): H 8.338 8.338 7.601 0.737 RESID 75 (S): N 116.404 116.404 115.584 0.820 RESID 75 (S): HA 4.190 4.190 4.253 -0.063 RESID 75 (S): C 176.030 176.030 176.418 -0.388 RESID 75 (S): CA 60.560 60.560 61.138 -0.578 RESID 75 (S): CB 62.971 62.971 63.246 -0.275 RESID 75 (S): H 8.409 8.409 8.207 0.202 RESID 76 (L): N 123.753 123.753 123.164 0.589 RESID 76 (L): HA 4.121 4.121 3.997 0.124 RESID 76 (L): C 178.263 178.263 177.993 0.270 RESID 76 (L): CA 56.665 56.665 57.297 -0.632 RESID 76 (L): CB 41.538 41.538 41.694 -0.156 RESID 76 (L): H 8.068 8.068 7.789 0.279 RESID 77 (H): N 120.235 120.235 118.118 2.117 RESID 77 (H): HA 4.372 4.372 4.149 0.223 RESID 77 (H): C 177.974 177.974 177.034 0.940 RESID 77 (H): CA 58.504 58.504 60.043 -1.539 RESID 77 (H): CB 30.124 30.124 29.692 0.432 RESID 77 (H): H 7.955 7.955 7.983 -0.028 RESID 78 (V): N 121.721 121.721 120.808 0.913 RESID 78 (V): HA 3.612 3.612 3.867 -0.255 RESID 78 (V): C 177.688 177.688 178.235 -0.547 RESID 78 (V): CA 65.817 65.817 65.684 0.133 RESID 78 (V): CB 31.729 31.729 31.354 0.375 RESID 78 (V): H 7.953 7.953 7.495 0.458 RESID 79 (M): N 119.138 119.138 119.257 -0.119 RESID 79 (M): HA 3.879 3.879 3.949 -0.070 RESID 79 (M): C 180.609 180.609 178.062 2.547 RESID 79 (M): CA 59.210 59.210 59.347 -0.137 RESID 79 (M): CB 34.157 34.157 32.237 1.920 RESID 79 (M): H 8.132 8.132 8.245 -0.113 RESID 80 (N): N 117.000 117.000 117.447 -0.447 RESID 80 (N): HA 4.161 4.161 4.559 -0.398 RESID 80 (N): C 178.212 178.212 177.608 0.604 RESID 80 (N): CA 56.827 56.827 56.158 0.669 RESID 80 (N): CB 38.920 38.920 37.566 1.354 RESID 80 (N): H 8.195 8.195 8.526 -0.331 RESID 81 (T): N 116.021 116.021 117.566 -1.545 RESID 81 (T): HA 3.975 3.975 3.978 -0.003 RESID 81 (T): C 175.237 175.237 176.371 -1.134 RESID 81 (T): CA 66.507 66.507 66.440 0.067 RESID 81 (T): CB 68.813 68.813 68.649 0.164 RESID 81 (T): H 7.952 7.952 7.934 0.018 RESID 82 (L): N 119.041 119.041 120.550 -1.509 RESID 82 (L): HA 4.040 4.040 4.058 -0.018 RESID 82 (L): C 177.541 177.541 178.380 -0.839 RESID 82 (L): CA 56.468 56.468 57.675 -1.207 RESID 82 (L): CB 42.247 42.247 41.884 0.363 RESID 82 (L): H 7.655 7.655 7.521 0.134 RESID 83 (I): N 118.063 118.063 115.288 2.775 RESID 83 (I): HA 3.805 3.805 3.999 -0.194 RESID 83 (I): C 176.681 176.681 177.524 -0.843 RESID 83 (I): CA 63.188 63.188 63.617 -0.430 RESID 83 (I): CB 37.939 37.939 38.571 -0.632 RESID 83 (I): H 7.455 7.455 7.173 0.282 RESID 84 (H): N 116.118 116.118 115.698 0.420 RESID 84 (H): HA 4.568 4.568 4.490 0.078 RESID 84 (H): C 175.568 175.568 175.612 -0.044 RESID 84 (H): CA 58.425 58.425 58.778 -0.353 RESID 84 (H): CB 31.801 31.801 30.992 0.809 RESID 84 (H): H 7.168 7.168 8.624 -1.456 RESID 85 (D): N 122.411 122.411 119.923 2.488 RESID 85 (D): HA 4.546 4.546 4.693 -0.147 RESID 85 (D): C 175.527 175.527 176.808 -1.281 RESID 85 (D): CA 53.215 53.215 53.570 -0.355 RESID 85 (D): CB 40.936 40.936 41.010 -0.074 RESID 85 (D): H 8.576 8.576 8.021 0.555 RESID 86 (Q): N 122.561 122.561 126.158 -3.597 RESID 86 (Q): HA 4.077 4.077 4.049 0.028 RESID 86 (Q): C 178.518 178.518 177.546 0.972 RESID 86 (Q): CA 57.816 57.816 59.192 -1.376 RESID 86 (Q): CB 29.165 29.165 28.760 0.405 RESID 86 (Q): H 8.715 8.715 8.450 0.265 RESID 87 (E): N 121.616 121.616 120.539 1.077 RESID 87 (E): HA 4.042 4.042 3.820 0.222 RESID 87 (E): C 178.154 178.154 178.386 -0.232 RESID 87 (E): CA 59.051 59.051 59.037 0.014 RESID 87 (E): CB 29.231 29.231 29.123 0.108 RESID 87 (E): H 8.073 8.073 8.241 -0.168 RESID 88 (K): N 119.006 119.006 119.157 -0.151 RESID 88 (K): HA 3.754 3.754 3.996 -0.242 RESID 88 (K): C 177.129 177.129 178.706 -1.577 RESID 88 (K): CA 59.721 59.721 59.121 0.600 RESID 88 (K): CB 32.253 32.253 32.507 -0.254 RESID 88 (K): H 7.525 7.525 8.967 -1.442 RESID 89 (A): N 121.945 121.945 121.558 0.387 RESID 89 (A): HA 3.734 3.734 4.023 -0.289 RESID 89 (A): C 177.545 177.545 178.942 -1.397 RESID 89 (A): CA 55.977 55.977 55.132 0.845 RESID 89 (A): CB 18.763 18.763 17.964 0.799 RESID 89 (A): H 8.472 8.472 7.859 0.613 RESID 90 (K): N 117.743 117.743 118.912 -1.169 RESID 90 (K): HA 4.015 4.015 2.693 1.322 RESID 90 (K): C 177.667 177.667 178.496 -0.829 RESID 90 (K): CA 58.703 58.703 58.757 -0.054 RESID 90 (K): CB 32.779 32.779 31.584 1.195 RESID 90 (K): H 6.684 6.684 7.591 -0.907 RESID 91 (I): N 117.216 117.216 118.786 -1.570 RESID 91 (I): HA 3.414 3.414 3.615 -0.201 RESID 91 (I): C 178.422 178.422 177.847 0.575 RESID 91 (I): CA 64.094 64.094 64.991 -0.897 RESID 91 (I): CB 37.481 37.481 37.840 -0.359 RESID 91 (I): H 7.196 7.196 7.307 -0.111 RESID 92 (Y): N 122.201 122.201 120.818 1.383 RESID 92 (Y): HA 4.047 4.047 4.038 0.009 RESID 92 (Y): C 177.726 177.726 177.491 0.235 RESID 92 (Y): CA 61.771 61.771 61.992 -0.221 RESID 92 (Y): CB 39.295 39.295 38.569 0.726 RESID 92 (Y): H 8.466 8.466 7.592 0.874 RESID 93 (M): N 117.420 117.420 119.482 -2.062 RESID 93 (M): HA 3.896 3.896 4.064 -0.168 RESID 93 (M): C 180.221 180.221 177.822 2.399 RESID 93 (M): CA 57.586 57.586 58.125 -0.539 RESID 93 (M): CB 30.854 30.854 32.337 -1.483 RESID 93 (M): H 8.269 8.269 8.699 -0.430 RESID 94 (L): N 125.183 125.183 120.310 4.873 RESID 94 (L): HA 3.826 3.826 3.880 -0.054 RESID 94 (L): C 177.787 177.787 178.142 -0.355 RESID 94 (L): CA 58.729 58.729 58.509 0.220 RESID 94 (L): CB 42.188 42.188 41.434 0.755 RESID 94 (L): H 8.733 8.733 8.232 0.501 RESID 95 (N): N 121.517 121.517 118.517 3.000 RESID 95 (N): HA 4.184 4.184 4.318 -0.134 RESID 95 (N): C 178.481 178.481 177.278 1.203 RESID 95 (N): CA 56.312 56.312 56.062 0.249 RESID 95 (N): H 8.951 8.951 7.864 1.087 RESID 96 (F): N 122.778 122.778 120.324 2.454 RESID 96 (F): HA 4.341 4.341 4.167 0.174 RESID 96 (F): C 177.925 177.925 177.180 0.745 RESID 96 (F): CA 62.427 62.427 62.143 0.284 RESID 96 (F): H 8.454 8.454 7.966 0.488 RESID 97 (T): N 117.115 117.115 116.982 0.133 RESID 97 (T): HA 3.369 3.369 3.754 -0.385 RESID 97 (T): C 176.185 176.185 176.811 -0.626 RESID 97 (T): CA 68.090 68.090 67.428 0.662 RESID 97 (T): CB 68.087 68.087 68.536 -0.449 RESID 97 (T): H 8.209 8.209 8.656 -0.447 RESID 98 (M): N 119.373 119.373 120.243 -0.870 RESID 98 (M): HA 4.360 4.360 4.253 0.107 RESID 98 (M): C 177.887 177.887 178.103 -0.216 RESID 98 (M): CA 58.143 58.143 57.272 0.871 RESID 98 (M): CB 31.948 31.948 30.961 0.987 RESID 98 (M): H 8.958 8.958 8.804 0.154 RESID 99 (S): N 114.517 114.517 116.340 -1.823 RESID 99 (S): HA 4.043 4.043 4.161 -0.118 RESID 99 (S): C 176.195 176.195 176.928 -0.733 RESID 99 (S): CA 62.481 62.481 61.516 0.965 RESID 99 (S): CB 62.692 62.692 62.714 -0.022 RESID 99 (S): H 7.708 7.708 8.362 -0.654 RESID 100 (L): N 125.126 125.126 123.511 1.615 RESID 100 (L): HA 3.913 3.913 3.982 -0.069 RESID 100 (L): C 177.327 177.327 178.277 -0.950 RESID 100 (L): CA 58.005 58.005 57.288 0.716 RESID 100 (L): CB 41.841 41.841 41.425 0.416 RESID 100 (L): H 7.277 7.277 7.812 -0.535 RESID 101 (Y): N 120.940 120.940 119.581 1.359 RESID 101 (Y): HA 4.143 4.143 4.161 -0.018 RESID 101 (Y): C 176.784 176.784 177.271 -0.487 RESID 101 (Y): CA 61.543 61.543 60.603 0.939 RESID 101 (Y): CB 40.909 40.909 38.256 2.653 RESID 101 (Y): H 8.858 8.858 8.619 0.239 RESID 102 (N): N 119.067 119.067 117.741 1.326 RESID 102 (N): HA 4.116 4.116 4.077 0.039 RESID 102 (N): C 178.713 178.713 177.171 1.542 RESID 102 (N): CA 55.734 55.734 56.042 -0.308 RESID 102 (N): H 8.700 8.700 8.874 -0.174 RESID 103 (E): N 119.558 119.558 120.178 -0.620 RESID 103 (E): HA 3.944 3.944 3.916 0.028 RESID 103 (E): C 179.012 179.012 178.869 0.143 RESID 103 (E): CA 59.506 59.506 59.711 -0.205 RESID 103 (E): CB 29.349 29.349 29.513 -0.164 RESID 103 (E): H 7.599 7.599 7.877 -0.278 RESID 104 (K): N 120.218 120.218 118.503 1.715 RESID 104 (K): HA 4.051 4.051 4.077 -0.026 RESID 104 (K): C 178.477 178.477 179.248 -0.771 RESID 104 (K): CA 56.534 56.534 58.375 -1.841 RESID 104 (K): CB 29.108 29.108 32.186 -3.078 RESID 104 (K): H 8.311 8.311 7.489 0.822 RESID 105 (L): N 122.110 122.110 119.614 2.496 RESID 105 (L): HA 3.774 3.774 3.868 -0.094 RESID 105 (L): C 180.224 180.224 178.724 1.500 RESID 105 (L): CA 58.148 58.148 57.844 0.304 RESID 105 (L): CB 42.394 42.394 41.177 1.217 RESID 105 (L): H 8.604 8.604 8.035 0.569 RESID 106 (K): N 119.031 119.031 119.216 -0.185 RESID 106 (K): HA 4.035 4.035 3.792 0.243 RESID 106 (K): C 178.496 178.496 178.844 -0.348 RESID 106 (K): CA 59.820 59.820 59.421 0.399 RESID 106 (K): CB 31.956 31.956 32.156 -0.200 RESID 106 (K): H 7.339 7.339 8.040 -0.701 RESID 107 (Q): N 121.417 121.417 118.313 3.104 RESID 107 (Q): HA 3.744 3.744 3.857 -0.113 RESID 107 (Q): C 178.103 178.103 178.713 -0.610 RESID 107 (Q): CA 58.582 58.582 58.439 0.143 RESID 107 (Q): CB 26.969 26.969 28.136 -1.167 RESID 107 (Q): H 7.590 7.590 7.518 0.072 RESID 108 (L): N 120.629 120.629 118.172 2.457 RESID 108 (L): HA 3.806 3.806 4.507 -0.701 RESID 108 (L): C 178.978 178.978 178.444 0.534 RESID 108 (L): CA 58.306 58.306 57.555 0.751 RESID 108 (L): CB 42.112 42.112 41.873 0.238 RESID 108 (L): H 8.450 8.450 7.409 1.041 RESID 109 (K): N 119.584 119.584 117.491 2.093 RESID 109 (K): HA 4.166 4.166 4.089 0.077 RESID 109 (K): C 177.859 177.859 177.171 0.688 RESID 109 (K): CA 58.746 58.746 58.759 -0.013 RESID 109 (K): CB 32.637 32.637 32.761 -0.124 RESID 109 (K): H 7.295 7.295 7.768 -0.473 RESID 110 (D): N 116.950 116.950 113.374 3.576 RESID 110 (D): HA 4.604 4.604 4.977 -0.373 RESID 110 (D): C 177.157 177.157 174.755 2.402 RESID 110 (D): CA 55.768 55.768 54.392 1.376 RESID 110 (D): CB 42.724 42.724 43.190 -0.466 RESID 110 (D): H 7.807 7.807 7.640 0.167 RESID 111 (G): N 114.046 114.046 109.899 4.147 RESID 111 (G): CA 41.845 41.845 44.326 -2.481 RESID 111 (G): H 8.554 8.554 7.389 1.165 RESID 112 (P): HA 4.552 4.552 3.993 0.559 RESID 112 (P): C 174.967 174.967 175.617 -0.650 RESID 112 (P): CA 61.222 61.222 62.809 -1.587 RESID 112 (P): CB 35.056 35.056 32.212 2.844 RESID 113 (W): N 123.139 123.139 122.704 0.435 RESID 113 (W): HA 4.650 4.650 4.819 -0.169 RESID 113 (W): C 174.604 174.604 175.450 -0.846 RESID 113 (W): CA 58.154 58.154 56.664 1.490 RESID 113 (W): CB 27.048 27.048 31.230 -4.183 RESID 113 (W): H 8.671 8.671 8.544 0.127 RESID 114 (D): N 121.440 121.440 119.705 1.735 RESID 114 (D): HA 4.930 4.930 4.827 0.103 RESID 114 (D): C 176.979 176.979 176.285 0.694 RESID 114 (D): CA 52.223 52.223 52.603 -0.380 RESID 114 (D): CB 43.192 43.192 42.176 1.016 RESID 114 (D): H 6.950 6.950 8.163 -1.213 RESID 115 (V): N 118.386 118.386 119.881 -1.495 RESID 115 (V): HA 3.825 3.825 3.725 0.100 RESID 115 (V): C 177.760 177.760 177.990 -0.230 RESID 115 (V): CA 65.611 65.611 66.198 -0.587 RESID 115 (V): CB 31.657 31.657 32.072 -0.415 RESID 115 (V): H 8.181 8.181 8.438 -0.257 RESID 116 (M): N 120.354 120.354 119.371 0.983 RESID 116 (M): HA 4.284 4.284 4.172 0.112 RESID 116 (M): C 179.336 179.336 178.466 0.870 RESID 116 (M): CA 57.392 57.392 58.749 -1.357 RESID 116 (M): CB 30.450 30.450 32.251 -1.801 RESID 116 (M): H 7.661 7.661 7.985 -0.324 RESID 117 (L): N 125.774 125.774 120.226 5.548 RESID 117 (L): HA 4.129 4.129 3.970 0.159 RESID 117 (L): C 178.399 178.399 177.913 0.486 RESID 117 (L): CA 58.353 58.353 58.897 -0.544 RESID 117 (L): CB 40.392 40.392 41.763 -1.371 RESID 117 (L): H 8.179 8.179 9.114 -0.935 RESID 118 (K): N 118.471 118.471 119.104 -0.633 RESID 118 (K): HA 3.824 3.824 4.018 -0.194 RESID 118 (K): C 178.259 178.259 179.168 -0.909 RESID 118 (K): CA 60.497 60.497 59.830 0.667 RESID 118 (K): CB 32.355 32.355 32.152 0.203 RESID 118 (K): H 7.359 7.359 7.438 -0.079 RESID 119 (R): N 117.838 117.838 118.450 -0.612 RESID 119 (R): HA 4.158 4.158 4.261 -0.103 RESID 119 (R): C 180.132 180.132 179.235 0.897 RESID 119 (R): CA 59.535 59.535 59.459 0.076 RESID 119 (R): CB 29.994 29.994 30.321 -0.327 RESID 119 (R): H 8.316 8.316 7.952 0.364 RESID 120 (S): N 117.258 117.258 116.827 0.431 RESID 120 (S): HA 4.374 4.374 4.307 0.067 RESID 120 (S): C 176.034 176.034 176.604 -0.570 RESID 120 (S): CA 62.728 62.728 62.312 0.416 RESID 120 (S): CB 63.050 63.050 62.797 0.252 RESID 120 (S): H 8.598 8.598 8.035 0.563 RESID 121 (L): N 125.307 125.307 122.617 2.690 RESID 121 (L): HA 4.192 4.192 4.163 0.029 RESID 121 (L): C 179.621 179.621 178.778 0.843 RESID 121 (L): CA 58.894 58.894 58.011 0.883 RESID 121 (L): CB 41.188 41.188 41.809 -0.621 RESID 121 (L): H 8.250 8.250 8.274 -0.024 RESID 122 (W): N 120.444 120.444 119.191 1.253 RESID 122 (W): HA 4.368 4.368 4.361 0.007 RESID 122 (W): C 176.943 176.943 178.567 -1.624 RESID 122 (W): CA 61.452 61.452 61.669 -0.217 RESID 122 (W): CB 29.823 29.823 29.107 0.716 RESID 122 (W): H 7.873 7.873 7.803 0.070 RESID 123 (C): N 120.188 120.188 119.728 0.460 RESID 123 (C): HA 4.264 4.264 4.265 -0.001 RESID 123 (C): C 176.875 176.875 177.009 -0.134 RESID 123 (C): CA 60.573 60.573 62.180 -1.607 RESID 123 (C): CB 25.642 25.642 26.890 -1.248 RESID 123 (C): H 8.271 8.271 7.869 0.402 RESID 124 (C): N 116.760 116.760 119.070 -2.310 RESID 124 (C): HA 3.880 3.880 4.054 -0.174 RESID 124 (C): C 175.810 175.810 177.124 -1.314 RESID 124 (C): CA 65.646 65.646 64.469 1.177 RESID 124 (C): CB 28.069 28.069 27.577 0.492 RESID 124 (C): H 8.208 8.208 7.837 0.371 RESID 125 (I): N 121.167 121.167 121.343 -0.176 RESID 125 (I): HA 3.580 3.580 3.810 -0.230 RESID 125 (I): C 179.302 179.302 177.651 1.651 RESID 125 (I): CA 67.663 67.663 65.830 1.833 RESID 125 (I): CB 37.988 37.988 37.519 0.469 RESID 125 (I): H 8.073 8.073 7.847 0.226 RESID 126 (D): N 124.812 124.812 120.330 4.482 RESID 126 (D): HA 4.622 4.622 4.540 0.082 RESID 126 (D): C 178.091 178.091 179.085 -0.994 RESID 126 (D): CA 58.885 58.885 57.321 1.564 RESID 126 (D): CB 40.408 40.408 40.381 0.027 RESID 126 (D): H 8.778 8.778 7.847 0.931 RESID 127 (L): N 122.531 122.531 119.850 2.681 RESID 127 (L): HA 3.841 3.841 3.867 -0.026 RESID 127 (L): C 179.582 179.582 178.940 0.642 RESID 127 (L): CA 58.632 58.632 57.826 0.806 RESID 127 (L): CB 42.680 42.680 41.589 1.091 RESID 127 (L): H 8.888 8.888 7.327 1.561 RESID 128 (I): N 121.311 121.311 118.643 2.668 RESID 128 (I): HA 3.938 3.938 3.752 0.186 RESID 128 (I): C 176.725 176.725 177.948 -1.223 RESID 128 (I): CA 60.922 60.922 65.052 -4.130 RESID 128 (I): CB 38.971 38.971 37.294 1.677 RESID 128 (I): H 7.469 7.469 7.618 -0.149 RESID 129 (N): N 122.727 122.727 118.125 4.602 RESID 129 (N): HA 4.582 4.582 4.315 0.267 RESID 129 (N): C 177.132 177.132 177.126 0.006 RESID 129 (N): CA 52.982 52.982 56.389 -3.407 RESID 129 (N): CB 38.792 38.792 38.333 0.459 RESID 129 (N): H 8.173 8.173 8.201 -0.028 RESID 130 (I): N 120.527 120.527 121.135 -0.608 RESID 130 (I): HA 4.305 4.305 2.499 1.806 RESID 130 (I): C 175.796 175.796 177.286 -1.490 RESID 130 (I): CA 61.246 61.246 63.979 -2.733 RESID 130 (I): CB 38.797 38.797 37.873 0.924 RESID 130 (I): H 8.096 8.096 7.300 0.796 RESID 131 (D): N 122.165 122.165 121.969 0.196 RESID 131 (D): HA 4.416 4.416 3.899 0.517 RESID 131 (D): C 176.750 176.750 178.322 -1.572 RESID 131 (D): CA 55.955 55.955 57.973 -2.018 RESID 131 (D): CB 41.117 41.117 40.700 0.417 RESID 131 (D): H 8.157 8.157 7.816 0.341 RESID 132 (K): N 119.537 119.537 117.915 1.622 RESID 132 (K): HA 4.373 4.373 3.908 0.465 RESID 132 (K): C 176.405 176.405 178.021 -1.616 RESID 132 (K): CA 55.699 55.699 59.203 -3.504 RESID 132 (K): CB 32.822 32.822 32.163 0.659 RESID 132 (K): H 8.023 8.023 7.733 0.290 RESID 133 (L): N 120.242 120.242 119.748 0.494 RESID 133 (L): HA 4.158 4.158 4.267 -0.109 RESID 133 (L): C 178.449 178.449 179.810 -1.361 RESID 133 (L): CA 57.538 57.538 58.195 -0.657 RESID 133 (L): CB 41.572 41.572 42.650 -1.078 RESID 133 (L): H 8.024 8.024 7.568 0.456 RESID 134 (Q): N 117.985 117.985 118.025 -0.040 RESID 134 (Q): HA 4.018 4.018 3.790 0.228 RESID 134 (Q): C 179.500 179.500 176.941 2.559 RESID 134 (Q): CA 58.175 58.175 57.903 0.272 RESID 134 (Q): CB 29.102 29.102 28.185 0.917 RESID 134 (Q): H 8.536 8.536 8.217 0.319 RESID 135 (W): N 115.550 115.550 115.364 0.186 RESID 135 (W): HA 4.991 4.991 4.942 0.049 RESID 135 (W): C 175.170 175.170 176.156 -0.986 RESID 135 (W): CA 59.426 59.426 55.550 3.876 RESID 135 (W): CB 26.894 26.894 28.223 -1.329 RESID 135 (W): H 7.727 7.727 7.379 0.348 RESID 136 (K): N 119.841 119.841 121.636 -1.795 RESID 136 (K): HA 3.830 3.830 4.034 -0.204 RESID 136 (K): C 178.330 178.330 178.167 0.163 RESID 136 (K): CA 60.194 60.194 59.948 0.246 RESID 136 (K): CB 32.902 32.902 32.003 0.899 RESID 136 (K): H 6.580 6.580 7.500 -0.920 RESID 137 (E): N 115.250 115.250 117.296 -2.046 RESID 137 (E): HA 4.177 4.177 4.096 0.081 RESID 137 (E): C 176.698 176.698 176.673 0.025 RESID 137 (E): CA 57.766 57.766 58.248 -0.482 RESID 137 (E): CB 29.221 29.221 29.347 -0.126 RESID 137 (E): H 8.549 8.549 8.738 -0.189 RESID 138 (N): N 116.578 116.578 116.107 0.471 RESID 138 (N): HA 4.943 4.943 4.784 0.159 RESID 138 (N): C 173.448 173.448 174.407 -0.959 RESID 138 (N): CA 52.681 52.681 53.249 -0.568 RESID 138 (N): CB 40.833 40.833 39.619 1.214 RESID 138 (N): H 8.337 8.337 7.642 0.695 RESID 139 (I): N 120.835 120.835 119.394 1.441 RESID 139 (I): HA 4.339 4.339 4.312 0.027 RESID 139 (I): C 175.219 175.219 175.047 0.172 RESID 139 (I): CA 60.867 60.867 60.468 0.399 RESID 139 (I): CB 40.270 40.270 40.095 0.175 RESID 139 (I): H 7.138 7.138 7.415 -0.277 RESID 140 (M): N 123.319 123.319 121.783 1.536 RESID 140 (M): HA 4.324 4.324 4.497 -0.173 RESID 140 (M): C 177.931 177.931 177.118 0.813 RESID 140 (M): CA 58.511 58.511 55.232 3.279 RESID 140 (M): CB 65.156 65.156 64.414 0.742 RESID 140 (M): H 8.714 8.714 8.436 0.278 RESID 141 (L): N 120.610 120.610 123.686 -3.076 RESID 141 (L): HA 4.047 4.047 4.053 -0.006 RESID 141 (L): C 177.281 177.281 178.646 -1.365 RESID 141 (L): CA 58.362 58.362 58.498 -0.136 RESID 141 (L): H 8.333 8.333 9.001 -0.668 RESID 142 (D): N 121.268 121.268 120.905 0.363 RESID 142 (D): HA 4.415 4.415 4.625 -0.210 RESID 142 (D): C 175.916 175.916 178.144 -2.228 RESID 142 (D): CA 54.678 54.678 58.636 -3.958 RESID 142 (D): CB 68.329 68.329 68.375 -0.046 RESID 142 (D): H 8.199 8.199 8.308 -0.109 RESID 143 (L): N 120.218 120.218 122.719 -2.501 RESID 143 (L): HA 4.108 4.108 4.093 0.015 RESID 143 (L): C 176.205 176.205 179.069 -2.864 RESID 143 (L): CA 57.314 57.314 58.811 -1.497 RESID 143 (L): CB 39.700 39.700 41.426 -1.726 RESID 143 (L): H 7.858 7.858 8.097 -0.239 RESID 144 (I): N 121.582 121.582 125.753 -4.171 RESID 144 (I): HA 4.083 4.083 3.750 0.333 RESID 144 (I): C 177.130 177.130 177.783 -0.653 RESID 144 (I): CA 60.697 60.697 66.273 -5.576 RESID 144 (I): CB 38.565 38.565 37.656 0.909 RESID 144 (I): H 7.948 7.948 8.261 -0.313 RESID 145 (E): N 120.974 120.974 121.439 -0.465 RESID 145 (E): HA 4.049 4.049 4.211 -0.162 RESID 145 (E): C 179.664 179.664 178.670 0.994 RESID 145 (E): CA 59.673 59.673 59.813 -0.140 RESID 145 (E): CB 29.521 29.521 29.651 -0.130 RESID 145 (E): H 7.869 7.869 8.016 -0.147 RESID 146 (Q): N 118.520 118.520 119.925 -1.405 RESID 146 (Q): HA 4.034 4.034 4.014 0.020 RESID 146 (Q): C 178.820 178.820 177.640 1.180 RESID 146 (Q): CA 58.720 58.720 59.019 -0.299 RESID 146 (Q): CB 29.312 29.312 28.495 0.817 RESID 146 (Q): H 8.407 8.407 7.535 0.872 RESID 147 (G): N 108.998 108.998 110.116 -1.118 RESID 147 (G): HA 3.471 3.471 3.799 -0.328 RESID 147 (G): C 175.794 175.794 176.299 -0.505 RESID 147 (G): CA 47.525 47.525 48.197 -0.672 RESID 147 (G): CB 41.801 41.801 41.413 0.388 RESID 147 (G): H 8.059 8.059 7.582 0.477 RESID 148 (D): N 124.022 124.022 118.796 5.226 RESID 148 (D): HA 4.342 4.342 4.127 0.215 RESID 148 (D): C 175.607 175.607 178.498 -2.891 RESID 148 (D): CA 57.252 57.252 57.500 -0.248 RESID 148 (D): CB 39.918 39.918 40.345 -0.427 RESID 148 (D): H 8.522 8.522 8.439 0.083 RESID 149 (E): N 121.333 121.333 119.991 1.342 RESID 149 (E): HA 4.008 4.008 3.958 0.050 RESID 149 (E): C 175.652 175.652 178.815 -3.163 RESID 149 (E): CA 59.394 59.394 59.653 -0.259 RESID 149 (E): CB 32.048 32.048 32.252 -0.204 RESID 149 (E): H 7.768 7.768 7.960 -0.192 RESID 150 (L): N 120.820 120.820 119.236 1.584 RESID 150 (L): HA 3.718 3.718 4.004 -0.286 RESID 150 (L): C 179.476 179.476 179.311 0.165 RESID 150 (L): CA 57.656 57.656 57.906 -0.250 RESID 150 (L): CB 28.936 28.936 29.715 -0.779 RESID 150 (L): H 8.113 8.113 7.300 0.813 RESID 151 (Q): N 118.698 118.698 119.600 -0.902 RESID 151 (Q): HA 3.990 3.990 3.551 0.439 RESID 151 (Q): C 178.418 178.418 177.929 0.489 RESID 151 (Q): CA 58.570 58.570 59.569 -1.000 RESID 151 (Q): CB 38.409 38.409 37.487 0.922 RESID 151 (Q): H 8.282 8.282 7.940 0.342 RESID 152 (E): N 120.750 120.750 119.687 1.063 RESID 152 (E): HA 4.035 4.035 3.956 0.079 RESID 152 (E): C 178.916 178.916 178.924 -0.008 RESID 152 (E): CA 59.223 59.223 59.291 -0.068 RESID 152 (E): CB 29.322 29.322 29.204 0.118 RESID 152 (E): H 7.499 7.499 8.432 -0.933 RESID 153 (V): N 120.317 120.317 120.745 -0.428 RESID 153 (V): HA 3.695 3.695 3.807 -0.112 RESID 153 (V): C 178.846 178.846 178.351 0.495 RESID 153 (V): CA 65.832 65.832 66.442 -0.610 RESID 153 (V): CB 31.921 31.921 31.713 0.208 RESID 153 (V): H 7.763 7.763 8.428 -0.665 RESID 154 (L): N 121.374 121.374 119.306 2.068 RESID 154 (L): HA 3.917 3.917 3.862 0.055 RESID 154 (L): C 178.836 178.836 178.546 0.290 RESID 154 (L): CA 57.439 57.439 59.301 -1.862 RESID 154 (L): CB 41.797 41.797 41.813 -0.016 RESID 154 (L): H 7.731 7.731 8.112 -0.381 RESID 155 (A): N 121.695 121.695 123.969 -2.274 RESID 155 (A): HA 4.145 4.145 3.800 0.345 RESID 155 (A): C 179.502 179.502 179.761 -0.259 RESID 155 (A): CA 54.175 54.175 55.314 -1.139 RESID 155 (A): CB 18.499 18.499 18.689 -0.190 RESID 155 (A): H 7.896 7.896 7.701 0.195 RESID 156 (M): N 117.652 117.652 118.812 -1.160 RESID 156 (M): HA 4.228 4.228 3.904 0.324 RESID 156 (M): C 177.366 177.366 178.191 -0.825 RESID 156 (M): CA 57.306 57.306 59.334 -2.028 RESID 156 (M): CB 32.373 32.373 32.555 -0.182 RESID 156 (M): H 7.778 7.778 8.314 -0.536 RESID 157 (N): N 117.853 117.853 117.514 0.339 RESID 157 (N): HA 4.588 4.588 4.218 0.370 RESID 157 (N): C 175.211 175.211 177.589 -2.378 RESID 157 (N): CA 54.068 54.068 57.457 -3.389 RESID 157 (N): CB 39.125 39.125 38.318 0.807 RESID 157 (N): H 8.009 8.009 8.305 -0.296 RESID 158 (N): N 117.684 117.684 117.348 0.336 RESID 158 (N): HA 4.612 4.612 4.306 0.306 RESID 158 (N): C 174.669 174.669 177.177 -2.508 RESID 158 (N): CA 53.554 53.554 56.126 -2.572 RESID 158 (N): CB 39.343 39.343 38.030 1.313 RESID 158 (N): H 7.951 7.951 8.787 -0.836 RESID 159 (N): N 119.399 119.399 116.978 2.421 RESID 159 (N): HA 4.583 4.583 4.385 0.198 RESID 159 (N): C 175.563 175.563 177.515 -1.952 RESID 159 (N): CA 53.901 53.901 56.390 -2.489 RESID 159 (N): CB 38.425 38.425 38.014 0.411 RESID 159 (N): H 8.319 8.319 7.670 0.649 RESID 160 (S): N 115.453 115.453 117.295 -1.842 RESID 160 (S): HA 4.324 4.324 4.055 0.269 RESID 160 (S): C 174.952 174.952 176.967 -2.015 RESID 160 (S): CA 58.851 58.851 61.308 -2.457 RESID 160 (S): CB 63.704 63.704 62.939 0.765 RESID 160 (S): H 8.297 8.297 7.497 0.800 RESID 161 (G): N 110.851 110.851 106.566 4.285 RESID 161 (G): HA 4.146 4.146 4.076 0.070 RESID 161 (G): C 173.974 173.974 177.744 -3.770 RESID 161 (G): CA 45.348 45.348 48.114 -2.766 RESID 161 (G): CB 42.245 42.245 41.761 0.484 RESID 161 (G): H 8.328 8.328 8.367 -0.039 RESID 162 (E): N 120.859 120.859 119.150 1.709 RESID 162 (E): HA 4.211 4.211 4.202 0.009 RESID 162 (E): C 177.522 177.522 177.700 -0.178 RESID 162 (E): CA 56.065 56.065 58.998 -2.933 RESID 162 (E): CB 29.852 29.852 29.173 0.679 RESID 162 (E): H 8.244 8.244 7.835 0.409 RESID 163 (L): N 124.226 124.226 117.592 6.634 RESID 163 (L): HA 3.889 3.889 4.352 -0.463 RESID 163 (L): C 178.043 178.043 176.778 1.265 RESID 163 (L): CA 57.163 57.163 54.429 2.734 RESID 163 (L): CB 41.840 41.840 42.190 -0.350 RESID 163 (L): H 8.337 8.337 7.654 0.683 RESID 164 (D): N 116.994 116.994 119.375 -2.381 RESID 164 (D): HA 4.327 4.327 4.258 0.069 RESID 164 (D): C 176.423 176.423 176.868 -0.445 RESID 164 (D): CA 55.427 55.427 54.831 0.596 RESID 164 (D): H 8.188 8.188 7.664 0.524 RESID 165 (D): N 118.967 118.967 119.134 -0.167 RESID 165 (D): HA 4.443 4.443 4.466 -0.023 RESID 165 (D): C 175.654 175.654 176.324 -0.670 RESID 165 (D): CA 54.707 54.707 55.092 -0.384 RESID 165 (D): CB 40.973 40.973 41.254 -0.281 RESID 165 (D): H 7.701 7.701 8.011 -0.310 RESID 166 (I): N 122.002 122.002 119.775 2.227 RESID 166 (I): HA 4.049 4.049 4.034 0.015 RESID 166 (I): C 175.180 175.180 175.166 0.014 RESID 166 (I): CA 60.396 60.396 59.853 0.543 RESID 166 (I): CB 39.185 39.185 37.607 1.578 RESID 166 (I): H 7.388 7.388 7.209 0.179 N HA C CA CB H RESID 3 (S): 2.877 -0.132 -0.118 -0.383 -0.083 -0.425 RESID 4 (N): 1.978 -0.201 -0.870 -0.077 0.359 0.110 RESID 5 (A): -0.909 -0.245 -0.264 0.796 -0.470 1.225 RESID 6 (A): -3.503 -0.177 1.049 0.198 -0.153 0.436 RESID 7 (R): 1.549 -0.272 0.889 -0.159 -0.860 -0.425 RESID 8 (V): 4.380 -0.517 -0.499 1.172 0.219 -0.075 RESID 9 (V): -0.504 -0.221 -0.333 0.355 0.327 0.381 RESID 10 (A): 0.897 -0.092 -2.506 -0.033 -0.506 -0.712 RESID 11 (T): 0.821 -0.122 -0.863 -1.110 -0.374 -0.363 RESID 12 (A): 1.543 -0.058 0.075 0.825 0.590 0.496 RESID 13 (K): 0.263 -0.293 1.762 -0.161 -0.053 0.273 RESID 14 (D): 2.515 -0.056 1.112 0.633 -0.476 -0.177 RESID 15 (F): 1.510 0.093 0.521 0.833 -1.441 0.261 RESID 16 (D): 1.830 -0.434 0.699 0.712 1.240 0.443 RESID 17 (K): -1.806 -0.062 0.638 -0.104 -0.059 0.225 RESID 18 (V): -6.636 0.443 0.394 -2.095 -1.067 -0.123 RESID 19 (G): 1.510 ----- 0.357 0.441 ----- 0.058 RESID 20 (L): 2.160 0.327 0.945 -0.518 0.243 -0.192 RESID 21 (G): -1.740 ----- 0.290 -0.064 ----- 0.046 RESID 22 (I): -0.775 0.246 -1.517 -3.509 -1.974 0.335 RESID 23 (I): 0.380 -0.126 -0.046 2.002 0.066 -0.586 RESID 24 (G): -4.501 ----- -0.725 0.941 ----- -0.391 RESID 25 (Y): 0.109 -0.049 -1.152 0.311 0.250 -0.346 RESID 26 (Y): -0.036 -0.046 0.714 1.899 -0.729 0.048 RESID 27 (L): -0.945 0.482 0.074 0.111 1.571 0.314 RESID 28 (Q): 1.259 -0.157 -0.982 1.669 0.427 -0.140 RESID 29 (L): 0.639 -0.153 1.576 0.809 0.683 0.661 RESID 30 (Y): -0.696 0.122 -1.552 -0.725 1.573 -0.204 RESID 31 (A): 0.644 -0.116 -0.363 0.618 0.087 0.493 RESID 32 (V): -2.484 -0.163 -1.061 0.338 -0.076 0.045 RESID 33 (E): -0.669 -0.186 1.017 0.222 -0.942 -0.288 RESID 34 (L): -0.894 -0.135 1.466 -0.108 0.448 0.600 RESID 35 (I): 2.454 0.067 0.045 0.139 1.228 0.291 RESID 36 (L): -3.465 -0.060 0.076 -1.170 -1.163 0.777 RESID 37 (S): 2.918 -0.074 -1.143 0.632 0.186 -0.359 RESID 38 (E): 0.920 0.122 -0.333 -1.340 0.682 -0.328 RESID 39 (E): 2.612 -0.115 0.522 -0.060 -0.099 -0.026 RESID 40 (D): 0.315 -0.171 -0.371 -0.772 -1.245 0.182 RESID 41 (R): -2.698 -0.206 0.713 -0.653 -1.598 -1.116 RESID 42 (S): 1.340 -0.340 0.664 0.386 -0.236 0.318 RESID 43 (Q): -0.313 0.017 0.823 -0.276 -0.707 0.228 RESID 44 (E): 1.349 -0.160 0.861 0.769 -0.242 0.129 RESID 45 (M): 2.607 0.228 -0.614 -1.698 -0.029 -0.197 RESID 46 (T): 4.186 -0.340 -0.019 0.675 -0.319 -0.369 RESID 47 (A): 0.750 -0.069 0.299 0.327 -0.498 0.257 RESID 48 (L): 1.489 0.139 -0.433 0.229 -0.424 -0.064 RESID 49 (A): 0.686 -0.058 -0.594 0.741 -1.039 0.373 RESID 50 (T): -1.469 -0.106 -0.516 -0.444 0.417 0.336 RESID 51 (E): 1.644 0.205 1.078 0.021 -0.057 0.167 RESID 52 (L): 2.377 -0.115 -0.095 0.275 0.259 1.257 RESID 53 (L): 0.871 0.119 1.348 0.253 0.442 0.755 RESID 54 (D): 2.446 0.039 0.654 0.161 -0.137 0.102 RESID 55 (T): 3.709 -0.145 0.104 -0.319 -0.229 0.901 RESID 56 (I): 2.297 -0.072 -0.242 -0.873 0.721 0.248 RESID 57 (E): 0.503 0.035 0.288 -0.522 -0.212 -0.562 RESID 58 (A): -0.371 -0.114 0.482 0.177 -0.535 -0.182 RESID 59 (F): 1.393 -0.002 -0.112 -0.046 -0.161 -0.681 RESID 60 (K): -2.144 -0.185 0.971 0.516 -0.152 -0.597 RESID 61 (K): 1.726 -0.005 -0.090 -0.746 0.370 -0.225 RESID 62 (E): 3.928 -0.087 1.127 0.188 -0.222 0.271 RESID 63 (I): 1.168 -0.413 0.734 1.166 -2.384 0.354 RESID 64 (G): -1.145 ----- 0.081 -0.743 ----- -0.517 RESID 65 (G): 0.996 ----- -0.088 0.551 ----- -0.236 RESID 66 (E): 1.776 0.088 0.401 -1.674 0.269 -0.389 RESID 67 (S): 5.373 -0.278 -0.667 -0.896 -0.047 -0.043 RESID 68 (E): 0.412 0.088 -1.496 -2.353 0.586 -0.572 RESID 69 (A): 3.813 -0.095 -0.495 -2.072 1.060 0.674 RESID 70 (E): 3.485 0.107 2.223 -1.511 0.211 0.661 RESID 71 (D): 2.333 0.056 -0.444 -2.169 -0.429 0.803 RESID 72 (S): 2.756 -0.391 1.473 1.208 0.673 0.106 RESID 73 (D): -1.799 -0.214 0.612 0.003 0.953 -0.445 RESID 74 (K): 3.370 -0.270 -0.910 -0.584 -1.400 0.737 RESID 75 (S): 0.820 -0.063 -0.388 -0.578 -0.275 0.202 RESID 76 (L): 0.589 0.124 0.270 -0.632 -0.156 0.279 RESID 77 (H): 2.117 0.223 0.940 -1.539 0.432 -0.028 RESID 78 (V): 0.913 -0.255 -0.547 0.133 0.375 0.458 RESID 79 (M): -0.119 -0.070 2.547 -0.137 1.920 -0.113 RESID 80 (N): -0.447 -0.398 0.604 0.669 1.354 -0.331 RESID 81 (T): -1.545 -0.003 -1.134 0.067 0.164 0.018 RESID 82 (L): -1.509 -0.018 -0.839 -1.207 0.363 0.134 RESID 83 (I): 2.775 -0.194 -0.843 -0.430 -0.632 0.282 RESID 84 (H): 0.420 0.078 -0.044 -0.353 0.809 -1.456 RESID 85 (D): 2.488 -0.147 -1.281 -0.355 -0.074 0.555 RESID 86 (Q): -3.597 0.028 0.972 -1.376 0.405 0.265 RESID 87 (E): 1.077 0.222 -0.232 0.014 0.108 -0.168 RESID 88 (K): -0.151 -0.242 -1.577 0.600 -0.254 -1.442 RESID 89 (A): 0.387 -0.289 -1.397 0.845 0.799 0.613 RESID 90 (K): -1.169 1.322 -0.829 -0.054 1.195 -0.907 RESID 91 (I): -1.570 -0.201 0.575 -0.897 -0.359 -0.111 RESID 92 (Y): 1.383 0.009 0.235 -0.221 0.726 0.874 RESID 93 (M): -2.062 -0.168 2.399 -0.539 -1.483 -0.430 RESID 94 (L): 4.873 -0.054 -0.355 0.220 0.755 0.501 RESID 95 (N): 3.000 -0.134 1.203 0.249 ----- 1.087 RESID 96 (F): 2.454 0.174 0.745 0.284 ----- 0.488 RESID 97 (T): 0.133 -0.385 -0.626 0.662 -0.449 -0.447 RESID 98 (M): -0.870 0.107 -0.216 0.871 0.987 0.154 RESID 99 (S): -1.823 -0.118 -0.733 0.965 -0.022 -0.654 RESID 100 (L): 1.615 -0.069 -0.950 0.716 0.416 -0.535 RESID 101 (Y): 1.359 -0.018 -0.487 0.939 2.653 0.239 RESID 102 (N): 1.326 0.039 1.542 -0.308 ----- -0.174 RESID 103 (E): -0.620 0.028 0.143 -0.205 -0.164 -0.278 RESID 104 (K): 1.715 -0.026 -0.771 -1.841 -3.078 0.822 RESID 105 (L): 2.496 -0.094 1.500 0.304 1.217 0.569 RESID 106 (K): -0.185 0.243 -0.348 0.399 -0.200 -0.701 RESID 107 (Q): 3.104 -0.113 -0.610 0.143 -1.167 0.072 RESID 108 (L): 2.457 -0.701 0.534 0.751 0.238 1.041 RESID 109 (K): 2.093 0.077 0.688 -0.013 -0.124 -0.473 RESID 110 (D): 3.576 -0.373 2.402 1.376 -0.466 0.167 RESID 111 (G): 4.147 ----- ----- -2.481 ----- 1.165 RESID 112 (P): ----- 0.559 -0.650 -1.587 2.844 ----- RESID 113 (W): 0.435 -0.169 -0.846 1.490 -4.183 0.127 RESID 114 (D): 1.735 0.103 0.694 -0.380 1.016 -1.213 RESID 115 (V): -1.495 0.100 -0.230 -0.587 -0.415 -0.257 RESID 116 (M): 0.983 0.112 0.870 -1.357 -1.801 -0.324 RESID 117 (L): 5.548 0.159 0.486 -0.544 -1.371 -0.935 RESID 118 (K): -0.633 -0.194 -0.909 0.667 0.203 -0.079 RESID 119 (R): -0.612 -0.103 0.897 0.076 -0.327 0.364 RESID 120 (S): 0.431 0.067 -0.570 0.416 0.252 0.563 RESID 121 (L): 2.690 0.029 0.843 0.883 -0.621 -0.024 RESID 122 (W): 1.253 0.007 -1.624 -0.217 0.716 0.070 RESID 123 (C): 0.460 -0.001 -0.134 -1.607 -1.248 0.402 RESID 124 (C): -2.310 -0.174 -1.314 1.177 0.492 0.371 RESID 125 (I): -0.176 -0.230 1.651 1.833 0.469 0.226 RESID 126 (D): 4.482 0.082 -0.994 1.564 0.027 0.931 RESID 127 (L): 2.681 -0.026 0.642 0.806 1.091 1.561 RESID 128 (I): 2.668 0.186 -1.223 -4.130 1.677 -0.149 RESID 129 (N): 4.602 0.267 0.006 -3.407 0.459 -0.028 RESID 130 (I): -0.608 1.806 -1.490 -2.733 0.924 0.796 RESID 131 (D): 0.196 0.517 -1.572 -2.018 0.417 0.341 RESID 132 (K): 1.622 0.465 -1.616 -3.504 0.659 0.290 RESID 133 (L): 0.494 -0.109 -1.361 -0.657 -1.078 0.456 RESID 134 (Q): -0.040 0.228 2.559 0.272 0.917 0.319 RESID 135 (W): 0.186 0.049 -0.986 3.876 -1.329 0.348 RESID 136 (K): -1.795 -0.204 0.163 0.246 0.899 -0.920 RESID 137 (E): -2.046 0.081 0.025 -0.482 -0.126 -0.189 RESID 138 (N): 0.471 0.159 -0.959 -0.568 1.214 0.695 RESID 139 (I): 1.441 0.027 0.172 0.399 0.175 -0.277 RESID 140 (M): 1.536 -0.173 0.813 3.279 0.742 0.278 RESID 141 (L): -3.076 -0.006 -1.365 -0.136 ----- -0.668 RESID 142 (D): 0.363 -0.210 -2.228 -3.958 -0.046 -0.109 RESID 143 (L): -2.501 0.015 -2.864 -1.497 -1.726 -0.239 RESID 144 (I): -4.171 0.333 -0.653 -5.576 0.909 -0.313 RESID 145 (E): -0.465 -0.162 0.994 -0.140 -0.130 -0.147 RESID 146 (Q): -1.405 0.020 1.180 -0.299 0.817 0.872 RESID 147 (G): -1.118 -0.328 -0.505 -0.672 0.388 0.477 RESID 148 (D): 5.226 0.215 -2.891 -0.248 -0.427 0.083 RESID 149 (E): 1.342 0.050 -3.163 -0.259 -0.204 -0.192 RESID 150 (L): 1.584 -0.286 0.165 -0.250 -0.779 0.813 RESID 151 (Q): -0.902 0.439 0.489 -1.000 0.922 0.342 RESID 152 (E): 1.063 0.079 -0.008 -0.068 0.118 -0.933 RESID 153 (V): -0.428 -0.112 0.495 -0.610 0.208 -0.665 RESID 154 (L): 2.068 0.055 0.290 -1.862 -0.016 -0.381 RESID 155 (A): -2.274 0.345 -0.259 -1.139 -0.190 0.195 RESID 156 (M): -1.160 0.324 -0.825 -2.028 -0.182 -0.536 RESID 157 (N): 0.339 0.370 -2.378 -3.389 0.807 -0.296 RESID 158 (N): 0.336 0.306 -2.508 -2.572 1.313 -0.836 RESID 159 (N): 2.421 0.198 -1.952 -2.489 0.411 0.649 RESID 160 (S): -1.842 0.269 -2.015 -2.457 0.765 0.800 RESID 161 (G): 4.285 0.070 -3.770 -2.766 0.484 -0.039 RESID 162 (E): 1.709 0.009 -0.178 -2.933 0.679 0.409 RESID 163 (L): 6.634 -0.463 1.265 2.734 -0.350 0.683 RESID 164 (D): -2.381 0.069 -0.445 0.596 ----- 0.524 RESID 165 (D): -0.167 -0.023 -0.670 -0.384 -0.281 -0.310 RESID 166 (I): 2.227 0.015 0.014 0.543 1.578 0.179 DATA CS_STAT_INFO N RMS: 2.214 ppm Count: 195 Average Difference: -0.596 +/- 2.138 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 206 Average Difference: -0.010 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 194 Average Difference: 0.034 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 199 Average Difference: 0.193 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 177 Average Difference: -0.069 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 196 Average Difference: -0.086 +/- 0.515 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.318 -0.873 RESID 2 (A): HA 4.045 4.045 4.027 0.018 RESID 2 (A): C 179.992 179.992 179.367 0.625 RESID 2 (A): CA 55.140 55.140 54.860 0.280 RESID 2 (A): CB 18.482 18.482 18.386 0.096 RESID 2 (A): H 8.545 8.545 8.628 -0.083 RESID 3 (S): N 115.544 115.544 113.534 2.010 RESID 3 (S): HA 4.030 4.030 4.209 -0.179 RESID 3 (S): C 176.584 176.584 176.595 -0.011 RESID 3 (S): CA 60.748 60.748 61.025 -0.277 RESID 3 (S): CB 62.416 62.416 62.532 -0.116 RESID 3 (S): H 8.009 8.009 8.300 -0.291 RESID 4 (N): N 123.103 123.103 119.395 3.708 RESID 4 (N): HA 4.318 4.318 4.492 -0.174 RESID 4 (N): C 176.215 176.215 176.956 -0.741 RESID 4 (N): CA 55.580 55.580 55.895 -0.315 RESID 4 (N): CB 38.154 38.154 38.050 0.104 RESID 4 (N): H 7.965 7.965 7.659 0.306 RESID 5 (A): N 122.314 122.314 121.574 0.740 RESID 5 (A): HA 3.560 3.560 3.932 -0.372 RESID 5 (A): C 178.543 178.543 178.913 -0.370 RESID 5 (A): CA 55.774 55.774 55.266 0.508 RESID 5 (A): CB 17.638 17.638 18.117 -0.479 RESID 5 (A): H 8.721 8.721 7.483 1.238 RESID 6 (A): N 117.886 117.886 121.561 -3.675 RESID 6 (A): HA 3.784 3.784 4.031 -0.247 RESID 6 (A): C 180.378 180.378 179.579 0.799 RESID 6 (A): CA 55.240 55.240 54.997 0.243 RESID 6 (A): CB 17.890 17.890 17.981 -0.091 RESID 6 (A): H 7.891 7.891 7.386 0.505 RESID 7 (R): N 120.992 120.992 119.274 1.718 RESID 7 (R): HA 3.770 3.770 4.044 -0.274 RESID 7 (R): C 179.531 179.531 178.575 0.956 RESID 7 (R): CA 59.249 59.249 59.414 -0.165 RESID 7 (R): CB 29.546 29.546 30.393 -0.847 RESID 7 (R): H 7.503 7.503 7.680 -0.177 RESID 8 (V): N 123.707 123.707 119.626 4.081 RESID 8 (V): HA 3.285 3.285 3.812 -0.527 RESID 8 (V): C 177.740 177.740 178.238 -0.498 RESID 8 (V): CA 67.839 67.839 66.226 1.613 RESID 8 (V): CB 31.516 31.516 31.255 0.261 RESID 8 (V): H 8.176 8.176 8.016 0.160 RESID 9 (V): N 119.893 119.893 120.441 -0.548 RESID 9 (V): HA 3.286 3.286 3.492 -0.206 RESID 9 (V): C 177.535 177.535 177.964 -0.429 RESID 9 (V): CA 67.549 67.549 67.268 0.281 RESID 9 (V): CB 31.683 31.683 31.245 0.438 RESID 9 (V): H 8.329 8.329 7.736 0.593 RESID 10 (A): N 122.541 122.541 121.402 1.139 RESID 10 (A): HA 3.971 3.971 4.078 -0.107 RESID 10 (A): C 177.093 177.093 179.723 -2.630 RESID 10 (A): CA 55.448 55.448 55.514 -0.066 RESID 10 (A): CB 17.791 17.791 18.350 -0.559 RESID 10 (A): H 7.802 7.802 8.106 -0.304 RESID 11 (T): N 116.946 116.946 115.370 1.576 RESID 11 (T): HA 3.821 3.821 4.010 -0.189 RESID 11 (T): C 175.702 175.702 176.695 -0.993 RESID 11 (T): CA 66.531 66.531 66.224 0.307 RESID 11 (T): CB 68.493 68.493 68.523 -0.031 RESID 11 (T): H 8.187 8.187 8.598 -0.411 RESID 12 (A): N 125.357 125.357 124.509 0.848 RESID 12 (A): HA 4.003 4.003 4.016 -0.013 RESID 12 (A): C 179.401 179.401 179.358 0.043 RESID 12 (A): CA 56.083 56.083 55.333 0.750 RESID 12 (A): CB 18.855 18.855 18.184 0.670 RESID 12 (A): H 8.641 8.641 8.557 0.084 RESID 13 (K): N 117.246 117.246 117.337 -0.091 RESID 13 (K): HA 3.964 3.964 4.009 -0.045 RESID 13 (K): C 180.132 180.132 178.390 1.742 RESID 13 (K): CA 58.991 58.991 59.511 -0.520 RESID 13 (K): CB 32.014 32.014 32.057 -0.043 RESID 13 (K): H 7.961 7.961 7.651 0.310 RESID 14 (D): N 122.162 122.162 119.639 2.523 RESID 14 (D): HA 4.355 4.355 4.412 -0.057 RESID 14 (D): C 179.394 179.394 178.280 1.114 RESID 14 (D): CA 57.524 57.524 56.881 0.643 RESID 14 (D): CB 39.984 39.984 40.466 -0.482 RESID 14 (D): H 7.702 7.702 7.893 -0.191 RESID 15 (F): N 119.552 119.552 117.961 1.591 RESID 15 (F): HA 4.307 4.307 4.201 0.106 RESID 15 (F): C 178.383 178.383 177.869 0.514 RESID 15 (F): CA 62.313 62.313 61.379 0.934 RESID 15 (F): CB 37.340 37.340 38.767 -1.427 RESID 15 (F): H 7.970 7.970 7.733 0.237 RESID 16 (D): N 121.464 121.464 119.635 1.829 RESID 16 (D): HA 4.016 4.016 4.427 -0.411 RESID 16 (D): C 179.923 179.923 179.238 0.685 RESID 16 (D): CA 58.030 58.030 57.160 0.870 RESID 16 (D): CB 41.407 41.407 40.649 0.758 RESID 16 (D): H 8.259 8.259 7.775 0.484 RESID 17 (K): N 118.806 118.806 120.134 -1.328 RESID 17 (K): HA 4.047 4.047 4.136 -0.089 RESID 17 (K): C 178.432 178.432 177.802 0.630 RESID 17 (K): CA 59.018 59.018 58.923 0.095 RESID 17 (K): CB 32.592 32.592 32.652 -0.060 RESID 17 (K): H 7.842 7.842 7.608 0.234 RESID 18 (V): N 110.416 110.416 117.082 -6.666 RESID 18 (V): HA 4.523 4.523 4.058 0.465 RESID 18 (V): C 176.089 176.089 175.924 0.165 RESID 18 (V): CA 60.797 60.797 63.066 -2.269 RESID 18 (V): CB 31.194 31.194 31.938 -0.744 RESID 18 (V): H 7.198 7.198 7.321 -0.123 RESID 19 (G): N 109.008 109.008 107.881 1.127 RESID 19 (G): C 175.070 175.070 174.665 0.405 RESID 19 (G): CA 45.842 45.842 45.380 0.462 RESID 19 (G): H 7.731 7.731 7.677 0.054 RESID 20 (L): N 125.244 125.244 122.941 2.303 RESID 20 (L): HA 4.938 4.938 4.633 0.305 RESID 20 (L): C 177.890 177.890 176.962 0.928 RESID 20 (L): CA 52.674 52.674 53.118 -0.444 RESID 20 (L): CB 40.239 40.239 40.006 0.233 RESID 20 (L): H 8.102 8.102 8.257 -0.155 RESID 21 (G): N 108.031 108.031 109.984 -1.953 RESID 21 (G): C 176.174 176.174 176.091 0.083 RESID 21 (G): CA 47.352 47.352 47.411 -0.059 RESID 21 (G): H 8.046 8.046 8.008 0.038 RESID 22 (I): N 121.173 121.173 122.170 -0.997 RESID 22 (I): HA 3.944 3.944 3.875 0.069 RESID 22 (I): C 176.119 176.119 177.817 -1.698 RESID 22 (I): CA 61.179 61.179 64.482 -3.303 RESID 22 (I): CB 35.934 35.934 37.423 -1.489 RESID 22 (I): H 8.395 8.395 8.060 0.335 RESID 23 (I): N 120.647 120.647 119.851 0.796 RESID 23 (I): HA 3.713 3.713 3.837 -0.124 RESID 23 (I): C 178.458 178.458 178.615 -0.157 RESID 23 (I): CA 64.266 64.266 62.322 1.944 RESID 23 (I): CB 36.272 36.272 36.127 0.145 RESID 23 (I): H 6.824 6.824 7.618 -0.794 RESID 24 (G): N 103.326 103.326 107.898 -4.572 RESID 24 (G): C 174.914 174.914 175.596 -0.682 RESID 24 (G): CA 47.998 47.998 47.048 0.950 RESID 24 (G): H 7.412 7.412 7.719 -0.307 RESID 25 (Y): N 124.188 124.188 124.001 0.187 RESID 25 (Y): HA 3.734 3.734 3.733 0.001 RESID 25 (Y): C 176.055 176.055 177.145 -1.090 RESID 25 (Y): CA 60.962 60.962 60.746 0.216 RESID 25 (Y): CB 37.888 37.888 37.661 0.227 RESID 25 (Y): H 7.861 7.861 8.149 -0.288 RESID 26 (Y): N 117.390 117.390 117.226 0.164 RESID 26 (Y): HA 3.881 3.881 3.920 -0.039 RESID 26 (Y): C 178.653 178.653 177.976 0.677 RESID 26 (Y): CA 64.270 64.270 62.371 1.899 RESID 26 (Y): CB 37.453 37.453 38.181 -0.728 RESID 26 (Y): H 7.594 7.594 7.522 0.072 RESID 27 (L): N 118.536 118.536 119.575 -1.039 RESID 27 (L): HA 4.277 4.277 3.737 0.540 RESID 27 (L): C 179.025 179.025 178.879 0.146 RESID 27 (L): CA 58.382 58.382 58.154 0.228 RESID 27 (L): CB 42.595 42.595 41.029 1.566 RESID 27 (L): H 8.226 8.226 7.832 0.394 RESID 28 (Q): N 119.110 119.110 117.984 1.126 RESID 28 (Q): HA 3.665 3.665 3.823 -0.158 RESID 28 (Q): C 177.406 177.406 178.366 -0.960 RESID 28 (Q): CA 60.626 60.626 59.002 1.624 RESID 28 (Q): CB 28.959 28.959 28.544 0.415 RESID 28 (Q): H 8.007 8.007 8.267 -0.260 RESID 29 (L): N 121.623 121.623 120.745 0.878 RESID 29 (L): HA 3.718 3.718 3.851 -0.133 RESID 29 (L): C 179.706 179.706 177.974 1.732 RESID 29 (L): CA 58.382 58.382 57.441 0.941 RESID 29 (L): CB 42.114 42.114 41.433 0.681 RESID 29 (L): H 7.938 7.938 7.329 0.609 RESID 30 (Y): N 120.084 120.084 120.353 -0.269 RESID 30 (Y): HA 4.132 4.132 3.826 0.306 RESID 30 (Y): C 175.611 175.611 176.915 -1.304 RESID 30 (Y): CA 58.951 58.951 60.908 -1.957 RESID 30 (Y): CB 39.302 39.302 37.931 1.371 RESID 30 (Y): H 7.974 7.974 8.044 -0.070 RESID 31 (A): N 121.802 121.802 121.187 0.615 RESID 31 (A): HA 3.343 3.343 3.657 -0.314 RESID 31 (A): C 178.911 178.911 179.261 -0.350 RESID 31 (A): CA 55.429 55.429 54.828 0.601 RESID 31 (A): CB 17.895 17.895 17.901 -0.005 RESID 31 (A): H 8.504 8.504 8.109 0.395 RESID 32 (V): N 116.528 116.528 118.780 -2.252 RESID 32 (V): HA 3.249 3.249 3.330 -0.081 RESID 32 (V): C 176.963 176.963 177.812 -0.849 RESID 32 (V): CA 67.723 67.723 67.059 0.664 RESID 32 (V): CB 31.403 31.403 31.707 -0.304 RESID 32 (V): H 8.027 8.027 7.629 0.398 RESID 33 (E): N 118.609 118.609 119.343 -0.734 RESID 33 (E): HA 3.804 3.804 3.932 -0.128 RESID 33 (E): C 180.234 180.234 179.195 1.039 RESID 33 (E): CA 59.446 59.446 59.316 0.130 RESID 33 (E): CB 28.711 28.711 29.416 -0.705 RESID 33 (E): H 7.299 7.299 7.441 -0.142 RESID 34 (L): N 120.831 120.831 120.682 0.149 RESID 34 (L): HA 3.702 3.702 3.882 -0.180 RESID 34 (L): C 180.024 180.024 179.155 0.869 RESID 34 (L): CA 57.815 57.815 58.198 -0.383 RESID 34 (L): CB 42.097 42.097 41.511 0.586 RESID 34 (L): H 8.168 8.168 7.233 0.935 RESID 35 (I): N 120.733 120.733 119.026 1.707 RESID 35 (I): HA 3.589 3.589 3.615 -0.026 RESID 35 (I): C 178.501 178.501 179.020 -0.519 RESID 35 (I): CA 65.363 65.363 65.172 0.191 RESID 35 (I): CB 38.960 38.960 37.976 0.984 RESID 35 (I): H 8.064 8.064 7.481 0.583 RESID 36 (L): N 115.519 115.519 118.866 -3.347 RESID 36 (L): HA 3.958 3.958 3.999 -0.041 RESID 36 (L): C 178.244 178.244 178.155 0.089 RESID 36 (L): CA 56.069 56.069 57.319 -1.250 RESID 36 (L): CB 40.528 40.528 41.703 -1.175 RESID 36 (L): H 8.370 8.370 7.597 0.773 RESID 37 (S): N 113.976 113.976 110.800 3.176 RESID 37 (S): HA 4.197 4.197 4.229 -0.032 RESID 37 (S): C 173.934 173.934 174.924 -0.990 RESID 37 (S): CA 60.204 60.204 59.049 1.155 RESID 37 (S): CB 63.507 63.507 63.562 -0.055 RESID 37 (S): H 7.523 7.523 7.930 -0.407 RESID 38 (E): N 123.219 123.219 121.804 1.415 RESID 38 (E): HA 4.426 4.426 4.321 0.105 RESID 38 (E): C 175.767 175.767 176.205 -0.438 RESID 38 (E): CA 55.046 55.046 55.803 -0.757 RESID 38 (E): CB 30.395 30.395 30.338 0.057 RESID 38 (E): H 7.185 7.185 7.494 -0.309 RESID 39 (E): N 126.955 126.955 123.789 3.166 RESID 39 (E): HA 3.985 3.985 4.070 -0.085 RESID 39 (E): C 176.861 176.861 175.971 0.890 RESID 39 (E): CA 58.331 58.331 58.249 0.082 RESID 39 (E): CB 30.008 30.008 29.919 0.089 RESID 39 (E): H 8.632 8.632 8.573 0.059 RESID 40 (D): N 119.763 119.763 119.902 -0.139 RESID 40 (D): HA 4.616 4.616 4.698 -0.082 RESID 40 (D): C 174.989 174.989 175.373 -0.384 RESID 40 (D): CA 53.281 53.281 54.043 -0.762 RESID 40 (D): CB 39.814 39.814 40.638 -0.824 RESID 40 (D): H 8.560 8.560 8.136 0.424 RESID 41 (R): N 119.595 119.595 122.237 -2.642 RESID 41 (R): HA 4.390 4.390 4.555 -0.165 RESID 41 (R): C 175.553 175.553 174.659 0.894 RESID 41 (R): CA 54.707 54.707 55.309 -0.602 RESID 41 (R): CB 31.865 31.865 34.062 -2.196 RESID 41 (R): H 7.443 7.443 8.506 -1.063 RESID 42 (S): N 119.463 119.463 118.106 1.357 RESID 42 (S): HA 4.381 4.381 4.786 -0.405 RESID 42 (S): C 175.361 175.361 174.962 0.399 RESID 42 (S): CA 57.137 57.137 56.310 0.827 RESID 42 (S): CB 65.166 65.166 65.397 -0.231 RESID 42 (S): H 8.556 8.556 8.363 0.193 RESID 43 (Q): N 122.535 122.535 122.928 -0.393 RESID 43 (Q): HA 4.018 4.018 3.940 0.078 RESID 43 (Q): C 178.768 178.768 178.262 0.506 RESID 43 (Q): CA 59.073 59.073 59.531 -0.457 RESID 43 (Q): CB 27.871 27.871 28.593 -0.722 RESID 43 (Q): H 9.087 9.087 8.910 0.177 RESID 44 (E): N 120.308 120.308 119.634 0.674 RESID 44 (E): HA 3.982 3.982 4.147 -0.165 RESID 44 (E): C 179.737 179.737 178.858 0.879 RESID 44 (E): CA 60.142 60.142 59.137 1.005 RESID 44 (E): CB 28.801 28.801 29.158 -0.357 RESID 44 (E): H 8.958 8.958 8.759 0.199 RESID 45 (M): N 120.968 120.968 118.432 2.536 RESID 45 (M): HA 4.432 4.432 4.202 0.230 RESID 45 (M): C 178.153 178.153 178.697 -0.544 RESID 45 (M): CA 57.117 57.117 58.853 -1.736 RESID 45 (M): CB 32.517 32.517 32.576 -0.059 RESID 45 (M): H 7.740 7.740 7.933 -0.193 RESID 46 (T): N 120.159 120.159 116.398 3.761 RESID 46 (T): HA 3.620 3.620 3.895 -0.275 RESID 46 (T): C 176.389 176.389 176.258 0.131 RESID 46 (T): CA 67.416 67.416 66.880 0.536 RESID 46 (T): CB 68.208 68.208 68.724 -0.516 RESID 46 (T): H 8.190 8.190 8.573 -0.383 RESID 47 (A): N 124.729 124.729 124.008 0.721 RESID 47 (A): HA 4.060 4.060 4.168 -0.108 RESID 47 (A): C 179.554 179.554 179.251 0.303 RESID 47 (A): CA 55.195 55.195 54.849 0.346 RESID 47 (A): CB 17.654 17.654 18.237 -0.583 RESID 47 (A): H 8.292 8.292 7.831 0.461 RESID 48 (L): N 122.244 122.244 120.252 1.992 RESID 48 (L): HA 4.195 4.195 3.977 0.218 RESID 48 (L): C 178.022 178.022 178.435 -0.413 RESID 48 (L): CA 57.695 57.695 57.582 0.113 RESID 48 (L): CB 41.236 41.236 41.552 -0.316 RESID 48 (L): H 7.723 7.723 7.670 0.053 RESID 49 (A): N 120.883 120.883 120.296 0.587 RESID 49 (A): HA 3.854 3.854 3.914 -0.060 RESID 49 (A): C 178.770 178.770 179.376 -0.606 RESID 49 (A): CA 55.836 55.836 55.107 0.729 RESID 49 (A): CB 17.137 17.137 18.170 -1.033 RESID 49 (A): H 8.210 8.210 7.838 0.372 RESID 50 (T): N 113.676 113.676 114.767 -1.091 RESID 50 (T): HA 3.765 3.765 3.937 -0.172 RESID 50 (T): C 175.836 175.836 176.505 -0.669 RESID 50 (T): CA 66.975 66.975 67.385 -0.410 RESID 50 (T): CB 68.976 68.976 68.473 0.503 RESID 50 (T): H 7.891 7.891 7.599 0.292 RESID 51 (E): N 123.445 123.445 122.266 1.179 RESID 51 (E): HA 4.221 4.221 4.107 0.114 RESID 51 (E): C 179.906 179.906 178.717 1.189 RESID 51 (E): CA 59.436 59.436 58.958 0.478 RESID 51 (E): CB 29.498 29.498 29.223 0.275 RESID 51 (E): H 7.877 7.877 7.795 0.082 RESID 52 (L): N 121.629 121.629 119.209 2.420 RESID 52 (L): HA 3.907 3.907 4.015 -0.108 RESID 52 (L): C 178.993 178.993 179.028 -0.035 RESID 52 (L): CA 57.840 57.840 57.556 0.284 RESID 52 (L): CB 42.076 42.076 41.708 0.368 RESID 52 (L): H 8.670 8.670 7.423 1.247 RESID 53 (L): N 119.996 119.996 119.947 0.049 RESID 53 (L): HA 3.949 3.949 3.787 0.162 RESID 53 (L): C 179.950 179.950 178.946 1.004 RESID 53 (L): CA 58.480 58.480 58.025 0.455 RESID 53 (L): CB 41.341 41.341 41.041 0.300 RESID 53 (L): H 8.336 8.336 7.532 0.804 RESID 54 (D): N 120.632 120.632 118.956 1.676 RESID 54 (D): HA 4.409 4.409 4.424 -0.015 RESID 54 (D): C 179.383 179.383 178.872 0.511 RESID 54 (D): CA 57.510 57.510 57.391 0.119 RESID 54 (D): CB 40.275 40.275 40.039 0.236 RESID 54 (D): H 7.884 7.884 7.702 0.182 RESID 55 (T): N 121.006 121.006 117.462 3.544 RESID 55 (T): HA 3.923 3.923 4.091 -0.168 RESID 55 (T): C 177.066 177.066 176.792 0.274 RESID 55 (T): CA 67.018 67.018 66.612 0.406 RESID 55 (T): CB 68.725 68.725 68.615 0.110 RESID 55 (T): H 8.279 8.279 7.429 0.850 RESID 56 (I): N 125.465 125.465 122.843 2.622 RESID 56 (I): HA 3.748 3.748 3.802 -0.054 RESID 56 (I): C 177.879 177.879 178.065 -0.186 RESID 56 (I): CA 65.765 65.765 65.802 -0.036 RESID 56 (I): CB 38.646 38.646 37.722 0.924 RESID 56 (I): H 8.872 8.872 8.420 0.452 RESID 57 (E): N 119.951 119.951 119.406 0.545 RESID 57 (E): HA 4.034 4.034 3.979 0.055 RESID 57 (E): C 179.357 179.357 179.214 0.143 RESID 57 (E): CA 59.241 59.241 59.758 -0.517 RESID 57 (E): CB 29.226 29.226 29.414 -0.188 RESID 57 (E): H 8.024 8.024 7.974 0.050 RESID 58 (A): N 122.402 122.402 122.853 -0.451 RESID 58 (A): HA 4.044 4.044 4.150 -0.106 RESID 58 (A): C 180.049 180.049 179.638 0.411 RESID 58 (A): CA 55.167 55.167 55.044 0.123 RESID 58 (A): CB 17.836 17.836 18.404 -0.568 RESID 58 (A): H 8.026 8.026 8.258 -0.232 RESID 59 (F): N 122.034 122.034 120.423 1.611 RESID 59 (F): HA 4.165 4.165 4.218 -0.053 RESID 59 (F): C 177.169 177.169 177.231 -0.062 RESID 59 (F): CA 61.373 61.373 61.238 0.135 RESID 59 (F): CB 39.384 39.384 39.721 -0.337 RESID 59 (F): H 8.243 8.243 8.839 -0.596 RESID 60 (K): N 117.415 117.415 119.597 -2.182 RESID 60 (K): HA 3.490 3.490 3.626 -0.136 RESID 60 (K): C 179.705 179.705 178.391 1.314 RESID 60 (K): CA 60.051 60.051 59.433 0.618 RESID 60 (K): CB 32.376 32.376 32.419 -0.043 RESID 60 (K): H 7.978 7.978 8.659 -0.681 RESID 61 (K): N 119.540 119.540 118.491 1.049 RESID 61 (K): HA 3.942 3.942 3.944 -0.002 RESID 61 (K): C 178.728 178.728 178.495 0.233 RESID 61 (K): CA 58.878 58.878 59.499 -0.621 RESID 61 (K): CB 32.626 32.626 32.240 0.386 RESID 61 (K): H 7.853 7.853 8.184 -0.331 RESID 62 (E): N 121.166 121.166 116.309 4.857 RESID 62 (E): HA 3.933 3.933 4.034 -0.101 RESID 62 (E): C 178.405 178.405 177.178 1.227 RESID 62 (E): CA 58.655 58.655 58.440 0.215 RESID 62 (E): CB 29.439 29.439 29.661 -0.222 RESID 62 (E): H 7.956 7.956 7.532 0.424 RESID 63 (I): N 117.896 117.896 116.826 1.070 RESID 63 (I): HA 3.707 3.707 4.175 -0.468 RESID 63 (I): C 177.438 177.438 176.676 0.762 RESID 63 (I): CA 61.473 61.473 60.229 1.244 RESID 63 (I): CB 36.546 36.546 38.930 -2.384 RESID 63 (I): H 7.652 7.652 7.225 0.427 RESID 64 (G): N 108.028 108.028 109.758 -1.730 RESID 64 (G): C 175.261 175.261 175.272 -0.011 RESID 64 (G): CA 45.891 45.891 46.857 -0.966 RESID 64 (G): H 7.654 7.654 8.111 -0.457 RESID 65 (G): N 108.488 108.488 106.813 1.675 RESID 65 (G): C 174.844 174.844 174.364 0.480 RESID 65 (G): CA 45.608 45.608 45.200 0.408 RESID 65 (G): H 7.817 7.817 8.355 -0.538 RESID 66 (E): N 121.078 121.078 120.866 0.212 RESID 66 (E): HA 4.167 4.167 4.157 0.010 RESID 66 (E): C 177.218 177.218 177.694 -0.476 RESID 66 (E): CA 57.075 57.075 57.259 -0.184 RESID 66 (E): CB 30.015 30.015 29.905 0.110 RESID 66 (E): H 8.195 8.195 8.132 0.063 RESID 67 (S): N 116.370 116.370 115.561 0.809 RESID 67 (S): HA 4.187 4.187 4.240 -0.053 RESID 67 (S): C 174.670 174.670 176.427 -1.757 RESID 67 (S): CA 58.875 58.875 61.680 -2.805 RESID 67 (S): CB 63.783 63.783 63.059 0.724 RESID 67 (S): H 8.205 8.205 8.594 -0.389 RESID 68 (E): N 122.388 122.388 120.345 2.043 RESID 68 (E): HA 4.173 4.173 4.101 0.072 RESID 68 (E): C 176.364 176.364 178.043 -1.679 RESID 68 (E): CA 56.734 56.734 59.050 -2.317 RESID 68 (E): CB 29.986 29.986 29.114 0.872 RESID 68 (E): H 8.170 8.170 8.602 -0.432 RESID 69 (A): N 124.265 124.265 121.545 2.720 RESID 69 (A): HA 4.212 4.212 4.243 -0.031 RESID 69 (A): C 178.042 178.042 178.831 -0.789 RESID 69 (A): CA 52.468 52.468 54.818 -2.349 RESID 69 (A): CB 19.411 19.411 18.274 1.137 RESID 69 (A): H 7.931 7.931 7.407 0.524 RESID 70 (E): N 121.086 121.086 117.373 3.713 RESID 70 (E): HA 4.110 4.110 3.992 0.118 RESID 70 (E): C 180.047 180.047 178.468 1.579 RESID 70 (E): CA 57.325 57.325 58.793 -1.468 RESID 70 (E): CB 29.969 29.969 29.536 0.433 RESID 70 (E): H 8.447 8.447 7.856 0.591 RESID 71 (D): N 120.210 120.210 118.951 1.259 RESID 71 (D): HA 4.545 4.545 4.529 0.016 RESID 71 (D): C 176.385 176.385 176.877 -0.492 RESID 71 (D): CA 54.149 54.149 56.392 -2.243 RESID 71 (D): CB 40.756 40.756 41.702 -0.946 RESID 71 (D): H 8.308 8.308 7.588 0.720 RESID 72 (S): N 116.137 116.137 112.959 3.178 RESID 72 (S): HA 4.259 4.259 4.573 -0.314 RESID 72 (S): C 174.578 174.578 173.005 1.573 RESID 72 (S): CA 58.851 58.851 57.993 0.858 RESID 72 (S): CB 63.870 63.870 64.102 -0.232 RESID 72 (S): H 7.954 7.954 8.102 -0.148 RESID 73 (D): N 122.500 122.500 123.307 -0.807 RESID 73 (D): HA 4.534 4.534 4.733 -0.199 RESID 73 (D): C 176.903 176.903 175.746 1.157 RESID 73 (D): CA 54.442 54.442 55.091 -0.649 RESID 73 (D): CB 41.253 41.253 40.892 0.361 RESID 73 (D): H 8.384 8.384 8.637 -0.253 RESID 74 (K): N 123.374 123.374 120.287 3.087 RESID 74 (K): HA 4.099 4.099 4.245 -0.146 RESID 74 (K): C 177.606 177.606 178.334 -0.728 RESID 74 (K): CA 57.527 57.527 57.894 -0.367 RESID 74 (K): CB 32.115 32.115 32.851 -0.736 RESID 74 (K): H 8.338 8.338 7.883 0.455 RESID 75 (S): N 116.404 116.404 116.391 0.013 RESID 75 (S): HA 4.190 4.190 4.295 -0.105 RESID 75 (S): C 176.030 176.030 176.502 -0.472 RESID 75 (S): CA 60.560 60.560 61.055 -0.495 RESID 75 (S): CB 62.971 62.971 62.360 0.611 RESID 75 (S): H 8.409 8.409 8.383 0.026 RESID 76 (L): N 123.753 123.753 123.268 0.485 RESID 76 (L): HA 4.121 4.121 4.124 -0.003 RESID 76 (L): C 178.263 178.263 177.641 0.622 RESID 76 (L): CA 56.665 56.665 57.462 -0.796 RESID 76 (L): CB 41.538 41.538 41.623 -0.085 RESID 76 (L): H 8.068 8.068 7.934 0.134 RESID 77 (H): N 120.235 120.235 118.537 1.698 RESID 77 (H): HA 4.372 4.372 4.216 0.156 RESID 77 (H): C 177.974 177.974 177.219 0.755 RESID 77 (H): CA 58.504 58.504 60.103 -1.599 RESID 77 (H): CB 30.124 30.124 29.681 0.443 RESID 77 (H): H 7.955 7.955 8.130 -0.175 RESID 78 (V): N 121.721 121.721 120.594 1.127 RESID 78 (V): HA 3.612 3.612 3.869 -0.257 RESID 78 (V): C 177.688 177.688 177.857 -0.169 RESID 78 (V): CA 65.817 65.817 65.894 -0.076 RESID 78 (V): CB 31.729 31.729 31.885 -0.156 RESID 78 (V): H 7.953 7.953 7.533 0.420 RESID 79 (M): N 119.138 119.138 118.482 0.656 RESID 79 (M): HA 3.879 3.879 3.995 -0.116 RESID 79 (M): C 180.609 180.609 177.818 2.791 RESID 79 (M): CA 59.210 59.210 59.160 0.050 RESID 79 (M): CB 34.157 34.157 32.322 1.835 RESID 79 (M): H 8.132 8.132 7.818 0.314 RESID 80 (N): N 117.000 117.000 117.535 -0.535 RESID 80 (N): HA 4.161 4.161 4.483 -0.322 RESID 80 (N): C 178.212 178.212 177.111 1.101 RESID 80 (N): CA 56.827 56.827 56.848 -0.021 RESID 80 (N): CB 38.920 38.920 37.778 1.142 RESID 80 (N): H 8.195 8.195 8.485 -0.290 RESID 81 (T): N 116.021 116.021 117.520 -1.499 RESID 81 (T): HA 3.975 3.975 4.081 -0.106 RESID 81 (T): C 175.237 175.237 176.596 -1.359 RESID 81 (T): CA 66.507 66.507 66.372 0.135 RESID 81 (T): CB 68.813 68.813 68.682 0.131 RESID 81 (T): H 7.952 7.952 7.986 -0.034 RESID 82 (L): N 119.041 119.041 120.222 -1.181 RESID 82 (L): HA 4.040 4.040 4.138 -0.098 RESID 82 (L): C 177.541 177.541 178.221 -0.680 RESID 82 (L): CA 56.468 56.468 57.646 -1.178 RESID 82 (L): CB 42.247 42.247 41.881 0.366 RESID 82 (L): H 7.655 7.655 7.639 0.016 RESID 83 (I): N 118.063 118.063 115.686 2.377 RESID 83 (I): HA 3.805 3.805 3.958 -0.153 RESID 83 (I): C 176.681 176.681 178.214 -1.533 RESID 83 (I): CA 63.188 63.188 63.844 -0.656 RESID 83 (I): CB 37.939 37.939 38.419 -0.480 RESID 83 (I): H 7.455 7.455 7.204 0.251 RESID 84 (H): N 116.118 116.118 116.383 -0.265 RESID 84 (H): HA 4.568 4.568 4.476 0.092 RESID 84 (H): C 175.568 175.568 175.586 -0.018 RESID 84 (H): CA 58.425 58.425 59.040 -0.615 RESID 84 (H): CB 31.801 31.801 30.774 1.027 RESID 84 (H): H 7.168 7.168 8.589 -1.421 RESID 85 (D): N 122.411 122.411 119.882 2.529 RESID 85 (D): HA 4.546 4.546 4.755 -0.209 RESID 85 (D): C 175.527 175.527 176.871 -1.344 RESID 85 (D): CA 53.215 53.215 53.405 -0.190 RESID 85 (D): CB 40.936 40.936 40.827 0.110 RESID 85 (D): H 8.576 8.576 8.273 0.303 RESID 86 (Q): N 122.561 122.561 126.766 -4.205 RESID 86 (Q): HA 4.077 4.077 4.279 -0.202 RESID 86 (Q): C 178.518 178.518 178.221 0.297 RESID 86 (Q): CA 57.816 57.816 58.703 -0.887 RESID 86 (Q): CB 29.165 29.165 28.874 0.291 RESID 86 (Q): H 8.715 8.715 8.518 0.197 RESID 87 (E): N 121.616 121.616 120.243 1.373 RESID 87 (E): HA 4.042 4.042 3.702 0.340 RESID 87 (E): C 178.154 178.154 178.165 -0.011 RESID 87 (E): CA 59.051 59.051 59.553 -0.502 RESID 87 (E): CB 29.231 29.231 29.012 0.219 RESID 87 (E): H 8.073 8.073 7.867 0.206 RESID 88 (K): N 119.006 119.006 119.237 -0.231 RESID 88 (K): HA 3.754 3.754 4.044 -0.290 RESID 88 (K): C 177.129 177.129 178.603 -1.474 RESID 88 (K): CA 59.721 59.721 59.117 0.604 RESID 88 (K): CB 32.253 32.253 32.240 0.013 RESID 88 (K): H 7.525 7.525 8.366 -0.841 RESID 89 (A): N 121.945 121.945 121.537 0.408 RESID 89 (A): HA 3.734 3.734 4.066 -0.332 RESID 89 (A): C 177.545 177.545 178.919 -1.374 RESID 89 (A): CA 55.977 55.977 55.153 0.825 RESID 89 (A): CB 18.763 18.763 18.034 0.729 RESID 89 (A): H 8.472 8.472 7.911 0.561 RESID 90 (K): N 117.743 117.743 118.898 -1.155 RESID 90 (K): HA 4.015 4.015 2.568 1.447 RESID 90 (K): C 177.667 177.667 178.401 -0.734 RESID 90 (K): CA 58.703 58.703 58.652 0.051 RESID 90 (K): CB 32.779 32.779 31.351 1.428 RESID 90 (K): H 6.684 6.684 7.338 -0.654 RESID 91 (I): N 117.216 117.216 118.391 -1.175 RESID 91 (I): HA 3.414 3.414 3.617 -0.203 RESID 91 (I): C 178.422 178.422 177.920 0.502 RESID 91 (I): CA 64.094 64.094 65.231 -1.137 RESID 91 (I): CB 37.481 37.481 37.761 -0.281 RESID 91 (I): H 7.196 7.196 7.232 -0.036 RESID 92 (Y): N 122.201 122.201 120.901 1.300 RESID 92 (Y): HA 4.047 4.047 4.061 -0.014 RESID 92 (Y): C 177.726 177.726 177.399 0.327 RESID 92 (Y): CA 61.771 61.771 61.334 0.437 RESID 92 (Y): CB 39.295 39.295 38.316 0.978 RESID 92 (Y): H 8.466 8.466 7.490 0.976 RESID 93 (M): N 117.420 117.420 119.517 -2.097 RESID 93 (M): HA 3.896 3.896 3.833 0.063 RESID 93 (M): C 180.221 180.221 177.824 2.397 RESID 93 (M): CA 57.586 57.586 58.032 -0.446 RESID 93 (M): CB 30.854 30.854 32.196 -1.342 RESID 93 (M): H 8.269 8.269 8.491 -0.222 RESID 94 (L): N 125.183 125.183 120.543 4.640 RESID 94 (L): HA 3.826 3.826 3.876 -0.050 RESID 94 (L): C 177.787 177.787 178.204 -0.417 RESID 94 (L): CA 58.729 58.729 58.575 0.154 RESID 94 (L): CB 42.188 42.188 41.469 0.719 RESID 94 (L): H 8.733 8.733 8.330 0.403 RESID 95 (N): N 121.517 121.517 118.616 2.901 RESID 95 (N): HA 4.184 4.184 4.348 -0.164 RESID 95 (N): C 178.481 178.481 177.869 0.612 RESID 95 (N): CA 56.312 56.312 56.055 0.257 RESID 95 (N): H 8.951 8.951 8.215 0.736 RESID 96 (F): N 122.778 122.778 121.630 1.148 RESID 96 (F): HA 4.341 4.341 4.183 0.158 RESID 96 (F): C 177.925 177.925 176.836 1.089 RESID 96 (F): CA 62.427 62.427 62.063 0.364 RESID 96 (F): H 8.454 8.454 8.276 0.178 RESID 97 (T): N 117.115 117.115 117.058 0.057 RESID 97 (T): HA 3.369 3.369 3.703 -0.334 RESID 97 (T): C 176.185 176.185 176.805 -0.620 RESID 97 (T): CA 68.090 68.090 67.043 1.047 RESID 97 (T): CB 68.087 68.087 68.521 -0.434 RESID 97 (T): H 8.209 8.209 8.523 -0.314 RESID 98 (M): N 119.373 119.373 120.351 -0.978 RESID 98 (M): HA 4.360 4.360 4.358 0.002 RESID 98 (M): C 177.887 177.887 178.551 -0.664 RESID 98 (M): CA 58.143 58.143 57.658 0.485 RESID 98 (M): CB 31.948 31.948 31.536 0.412 RESID 98 (M): H 8.958 8.958 8.854 0.104 RESID 99 (S): N 114.517 114.517 116.408 -1.891 RESID 99 (S): HA 4.043 4.043 4.145 -0.102 RESID 99 (S): C 176.195 176.195 176.770 -0.575 RESID 99 (S): CA 62.481 62.481 61.700 0.781 RESID 99 (S): CB 62.692 62.692 62.617 0.075 RESID 99 (S): H 7.708 7.708 8.257 -0.549 RESID 100 (L): N 125.126 125.126 123.186 1.940 RESID 100 (L): HA 3.913 3.913 3.936 -0.023 RESID 100 (L): C 177.327 177.327 177.871 -0.544 RESID 100 (L): CA 58.005 58.005 57.645 0.360 RESID 100 (L): CB 41.841 41.841 41.595 0.246 RESID 100 (L): H 7.277 7.277 7.668 -0.391 RESID 101 (Y): N 120.940 120.940 120.089 0.851 RESID 101 (Y): HA 4.143 4.143 4.124 0.019 RESID 101 (Y): C 176.784 176.784 177.480 -0.696 RESID 101 (Y): CA 61.543 61.543 61.902 -0.359 RESID 101 (Y): CB 40.909 40.909 38.528 2.381 RESID 101 (Y): H 8.858 8.858 8.773 0.085 RESID 102 (N): N 119.067 119.067 117.178 1.889 RESID 102 (N): HA 4.116 4.116 4.222 -0.106 RESID 102 (N): C 178.713 178.713 177.387 1.326 RESID 102 (N): CA 55.734 55.734 55.894 -0.160 RESID 102 (N): H 8.700 8.700 8.910 -0.210 RESID 103 (E): N 119.558 119.558 120.521 -0.963 RESID 103 (E): HA 3.944 3.944 3.988 -0.044 RESID 103 (E): C 179.012 179.012 179.002 0.010 RESID 103 (E): CA 59.506 59.506 59.435 0.071 RESID 103 (E): CB 29.349 29.349 29.395 -0.046 RESID 103 (E): H 7.599 7.599 8.223 -0.624 RESID 104 (K): N 120.218 120.218 118.736 1.482 RESID 104 (K): HA 4.051 4.051 3.993 0.058 RESID 104 (K): C 178.477 178.477 178.880 -0.403 RESID 104 (K): CA 56.534 56.534 58.639 -2.104 RESID 104 (K): CB 29.108 29.108 32.205 -3.096 RESID 104 (K): H 8.311 8.311 7.933 0.378 RESID 105 (L): N 122.110 122.110 120.109 2.001 RESID 105 (L): HA 3.774 3.774 3.862 -0.088 RESID 105 (L): C 180.224 180.224 178.467 1.757 RESID 105 (L): CA 58.148 58.148 57.814 0.334 RESID 105 (L): CB 42.394 42.394 41.408 0.986 RESID 105 (L): H 8.604 8.604 8.144 0.460 RESID 106 (K): N 119.031 119.031 119.240 -0.209 RESID 106 (K): HA 4.035 4.035 3.778 0.257 RESID 106 (K): C 178.496 178.496 179.340 -0.844 RESID 106 (K): CA 59.820 59.820 59.506 0.314 RESID 106 (K): CB 31.956 31.956 32.178 -0.222 RESID 106 (K): H 7.339 7.339 8.093 -0.754 RESID 107 (Q): N 121.417 121.417 118.249 3.168 RESID 107 (Q): HA 3.744 3.744 3.779 -0.035 RESID 107 (Q): C 178.103 178.103 178.222 -0.119 RESID 107 (Q): CA 58.582 58.582 58.488 0.094 RESID 107 (Q): CB 26.969 26.969 28.337 -1.368 RESID 107 (Q): H 7.590 7.590 7.614 -0.024 RESID 108 (L): N 120.629 120.629 118.423 2.206 RESID 108 (L): HA 3.806 3.806 4.436 -0.630 RESID 108 (L): C 178.978 178.978 178.300 0.678 RESID 108 (L): CA 58.306 58.306 57.455 0.851 RESID 108 (L): CB 42.112 42.112 41.714 0.398 RESID 108 (L): H 8.450 8.450 7.312 1.138 RESID 109 (K): N 119.584 119.584 117.513 2.071 RESID 109 (K): HA 4.166 4.166 4.084 0.082 RESID 109 (K): C 177.859 177.859 177.113 0.746 RESID 109 (K): CA 58.746 58.746 58.736 0.009 RESID 109 (K): CB 32.637 32.637 32.718 -0.081 RESID 109 (K): H 7.295 7.295 7.800 -0.505 RESID 110 (D): N 116.950 116.950 113.321 3.629 RESID 110 (D): HA 4.604 4.604 4.957 -0.353 RESID 110 (D): C 177.157 177.157 175.020 2.137 RESID 110 (D): CA 55.768 55.768 54.295 1.472 RESID 110 (D): CB 42.724 42.724 43.533 -0.809 RESID 110 (D): H 7.807 7.807 7.704 0.103 RESID 111 (G): N 114.046 114.046 110.093 3.953 RESID 111 (G): CA 41.845 41.845 44.232 -2.387 RESID 111 (G): H 8.554 8.554 7.426 1.128 RESID 112 (P): HA 4.552 4.552 4.117 0.435 RESID 112 (P): C 174.967 174.967 175.822 -0.855 RESID 112 (P): CA 61.222 61.222 62.727 -1.505 RESID 112 (P): CB 35.056 35.056 32.299 2.757 RESID 113 (W): N 123.139 123.139 123.416 -0.277 RESID 113 (W): HA 4.650 4.650 4.867 -0.217 RESID 113 (W): C 174.604 174.604 175.135 -0.531 RESID 113 (W): CA 58.154 58.154 56.665 1.489 RESID 113 (W): CB 27.048 27.048 31.316 -4.268 RESID 113 (W): H 8.671 8.671 8.598 0.073 RESID 114 (D): N 121.440 121.440 118.147 3.293 RESID 114 (D): HA 4.930 4.930 4.778 0.152 RESID 114 (D): C 176.979 176.979 176.132 0.847 RESID 114 (D): CA 52.223 52.223 52.662 -0.439 RESID 114 (D): CB 43.192 43.192 42.383 0.809 RESID 114 (D): H 6.950 6.950 8.079 -1.129 RESID 115 (V): N 118.386 118.386 120.262 -1.876 RESID 115 (V): HA 3.825 3.825 3.787 0.038 RESID 115 (V): C 177.760 177.760 178.042 -0.282 RESID 115 (V): CA 65.611 65.611 65.480 0.131 RESID 115 (V): CB 31.657 31.657 32.079 -0.422 RESID 115 (V): H 8.181 8.181 8.369 -0.188 RESID 116 (M): N 120.354 120.354 118.628 1.726 RESID 116 (M): HA 4.284 4.284 4.150 0.134 RESID 116 (M): C 179.336 179.336 178.184 1.152 RESID 116 (M): CA 57.392 57.392 58.785 -1.393 RESID 116 (M): CB 30.450 30.450 32.238 -1.788 RESID 116 (M): H 7.661 7.661 7.937 -0.276 RESID 117 (L): N 125.774 125.774 119.974 5.800 RESID 117 (L): HA 4.129 4.129 4.077 0.052 RESID 117 (L): C 178.399 178.399 177.917 0.482 RESID 117 (L): CA 58.353 58.353 58.613 -0.260 RESID 117 (L): CB 40.392 40.392 41.431 -1.039 RESID 117 (L): H 8.179 8.179 9.022 -0.843 RESID 118 (K): N 118.471 118.471 118.766 -0.295 RESID 118 (K): HA 3.824 3.824 3.950 -0.126 RESID 118 (K): C 178.259 178.259 179.111 -0.852 RESID 118 (K): CA 60.497 60.497 60.013 0.484 RESID 118 (K): CB 32.355 32.355 32.292 0.063 RESID 118 (K): H 7.359 7.359 7.479 -0.120 RESID 119 (R): N 117.838 117.838 118.536 -0.698 RESID 119 (R): HA 4.158 4.158 4.298 -0.140 RESID 119 (R): C 180.132 180.132 179.129 1.003 RESID 119 (R): CA 59.535 59.535 59.342 0.194 RESID 119 (R): CB 29.994 29.994 30.317 -0.323 RESID 119 (R): H 8.316 8.316 7.979 0.337 RESID 120 (S): N 117.258 117.258 117.031 0.227 RESID 120 (S): HA 4.374 4.374 4.235 0.139 RESID 120 (S): C 176.034 176.034 176.799 -0.765 RESID 120 (S): CA 62.728 62.728 62.252 0.476 RESID 120 (S): CB 63.050 63.050 63.050 -0.000 RESID 120 (S): H 8.598 8.598 8.143 0.455 RESID 121 (L): N 125.307 125.307 121.584 3.723 RESID 121 (L): HA 4.192 4.192 4.138 0.054 RESID 121 (L): C 179.621 179.621 178.856 0.765 RESID 121 (L): CA 58.894 58.894 57.959 0.935 RESID 121 (L): CB 41.188 41.188 41.536 -0.348 RESID 121 (L): H 8.250 8.250 8.082 0.168 RESID 122 (W): N 120.444 120.444 119.397 1.047 RESID 122 (W): HA 4.368 4.368 4.367 0.001 RESID 122 (W): C 176.943 176.943 178.651 -1.708 RESID 122 (W): CA 61.452 61.452 61.478 -0.026 RESID 122 (W): CB 29.823 29.823 29.150 0.673 RESID 122 (W): H 7.873 7.873 7.647 0.226 RESID 123 (C): N 120.188 120.188 119.508 0.680 RESID 123 (C): HA 4.264 4.264 4.281 -0.017 RESID 123 (C): C 176.875 176.875 176.898 -0.023 RESID 123 (C): CA 60.573 60.573 61.906 -1.333 RESID 123 (C): CB 25.642 25.642 26.429 -0.787 RESID 123 (C): H 8.271 8.271 8.011 0.260 RESID 124 (C): N 116.760 116.760 119.611 -2.851 RESID 124 (C): HA 3.880 3.880 4.056 -0.176 RESID 124 (C): C 175.810 175.810 176.777 -0.967 RESID 124 (C): CA 65.646 65.646 64.915 0.731 RESID 124 (C): CB 28.069 28.069 27.745 0.324 RESID 124 (C): H 8.208 8.208 7.991 0.217 RESID 125 (I): N 121.167 121.167 121.212 -0.045 RESID 125 (I): HA 3.580 3.580 3.758 -0.178 RESID 125 (I): C 179.302 179.302 177.636 1.666 RESID 125 (I): CA 67.663 67.663 66.011 1.652 RESID 125 (I): CB 37.988 37.988 37.470 0.518 RESID 125 (I): H 8.073 8.073 8.370 -0.297 RESID 126 (D): N 124.812 124.812 120.238 4.574 RESID 126 (D): HA 4.622 4.622 4.454 0.168 RESID 126 (D): C 178.091 178.091 178.996 -0.905 RESID 126 (D): CA 58.885 58.885 57.478 1.407 RESID 126 (D): CB 40.408 40.408 40.305 0.103 RESID 126 (D): H 8.778 8.778 7.773 1.005 RESID 127 (L): N 122.531 122.531 119.991 2.540 RESID 127 (L): HA 3.841 3.841 3.766 0.075 RESID 127 (L): C 179.582 179.582 178.918 0.664 RESID 127 (L): CA 58.632 58.632 57.775 0.857 RESID 127 (L): CB 42.680 42.680 41.591 1.089 RESID 127 (L): H 8.888 8.888 7.355 1.533 RESID 128 (I): N 121.311 121.311 119.416 1.895 RESID 128 (I): HA 3.938 3.938 3.688 0.250 RESID 128 (I): C 176.725 176.725 178.250 -1.525 RESID 128 (I): CA 60.922 60.922 65.128 -4.206 RESID 128 (I): CB 38.971 38.971 37.257 1.714 RESID 128 (I): H 7.469 7.469 7.858 -0.389 RESID 129 (N): N 122.727 122.727 117.871 4.856 RESID 129 (N): HA 4.582 4.582 4.462 0.120 RESID 129 (N): C 177.132 177.132 177.514 -0.382 RESID 129 (N): CA 52.982 52.982 56.571 -3.589 RESID 129 (N): CB 38.792 38.792 37.772 1.020 RESID 129 (N): H 8.173 8.173 8.254 -0.081 RESID 130 (I): N 120.527 120.527 121.916 -1.389 RESID 130 (I): HA 4.305 4.305 2.948 1.357 RESID 130 (I): C 175.796 175.796 177.436 -1.640 RESID 130 (I): CA 61.246 61.246 64.066 -2.820 RESID 130 (I): CB 38.797 38.797 36.693 2.104 RESID 130 (I): H 8.096 8.096 7.330 0.766 RESID 131 (D): N 122.165 122.165 122.046 0.119 RESID 131 (D): HA 4.416 4.416 4.089 0.327 RESID 131 (D): C 176.750 176.750 178.500 -1.750 RESID 131 (D): CA 55.955 55.955 57.912 -1.957 RESID 131 (D): CB 41.117 41.117 40.720 0.397 RESID 131 (D): H 8.157 8.157 7.735 0.422 RESID 132 (K): N 119.537 119.537 118.076 1.461 RESID 132 (K): HA 4.373 4.373 3.959 0.414 RESID 132 (K): C 176.405 176.405 178.372 -1.967 RESID 132 (K): CA 55.699 55.699 59.242 -3.543 RESID 132 (K): CB 32.822 32.822 32.145 0.677 RESID 132 (K): H 8.023 8.023 7.670 0.353 RESID 133 (L): N 120.242 120.242 120.248 -0.006 RESID 133 (L): HA 4.158 4.158 4.306 -0.148 RESID 133 (L): C 178.449 178.449 179.809 -1.360 RESID 133 (L): CA 57.538 57.538 58.201 -0.663 RESID 133 (L): CB 41.572 41.572 42.885 -1.313 RESID 133 (L): H 8.024 8.024 7.758 0.266 RESID 134 (Q): N 117.985 117.985 117.819 0.166 RESID 134 (Q): HA 4.018 4.018 3.847 0.171 RESID 134 (Q): C 179.500 179.500 176.968 2.532 RESID 134 (Q): CA 58.175 58.175 57.938 0.237 RESID 134 (Q): CB 29.102 29.102 28.254 0.848 RESID 134 (Q): H 8.536 8.536 8.317 0.219 RESID 135 (W): N 115.550 115.550 115.934 -0.384 RESID 135 (W): HA 4.991 4.991 4.928 0.063 RESID 135 (W): C 175.170 175.170 175.308 -0.138 RESID 135 (W): CA 59.426 59.426 56.040 3.386 RESID 135 (W): CB 26.894 26.894 28.292 -1.398 RESID 135 (W): H 7.727 7.727 7.402 0.325 RESID 136 (K): N 119.841 119.841 120.407 -0.566 RESID 136 (K): HA 3.830 3.830 4.072 -0.242 RESID 136 (K): C 178.330 178.330 178.795 -0.465 RESID 136 (K): CA 60.194 60.194 60.154 0.040 RESID 136 (K): CB 32.902 32.902 32.488 0.414 RESID 136 (K): H 6.580 6.580 7.808 -1.228 RESID 137 (E): N 115.250 115.250 116.022 -0.772 RESID 137 (E): HA 4.177 4.177 4.155 0.022 RESID 137 (E): C 176.698 176.698 177.088 -0.390 RESID 137 (E): CA 57.766 57.766 58.356 -0.590 RESID 137 (E): CB 29.221 29.221 29.349 -0.128 RESID 137 (E): H 8.549 8.549 8.776 -0.227 RESID 138 (N): N 116.578 116.578 115.652 0.926 RESID 138 (N): HA 4.943 4.943 4.746 0.197 RESID 138 (N): C 173.448 173.448 174.421 -0.973 RESID 138 (N): CA 52.681 52.681 53.479 -0.798 RESID 138 (N): CB 40.833 40.833 39.552 1.281 RESID 138 (N): H 8.337 8.337 7.663 0.674 RESID 139 (I): N 120.835 120.835 120.355 0.480 RESID 139 (I): HA 4.339 4.339 4.281 0.058 RESID 139 (I): C 175.219 175.219 174.995 0.224 RESID 139 (I): CA 60.867 60.867 60.802 0.065 RESID 139 (I): CB 40.270 40.270 40.099 0.171 RESID 139 (I): H 7.138 7.138 7.285 -0.147 RESID 140 (M): N 123.319 123.319 121.887 1.432 RESID 140 (M): HA 4.324 4.324 4.506 -0.182 RESID 140 (M): C 177.931 177.931 177.108 0.823 RESID 140 (M): CA 58.511 58.511 54.695 3.816 RESID 140 (M): CB 65.156 65.156 64.213 0.943 RESID 140 (M): H 8.714 8.714 8.567 0.147 RESID 141 (L): N 120.610 120.610 123.876 -3.266 RESID 141 (L): HA 4.047 4.047 4.027 0.020 RESID 141 (L): C 177.281 177.281 178.820 -1.539 RESID 141 (L): CA 58.362 58.362 58.620 -0.258 RESID 141 (L): H 8.333 8.333 8.892 -0.559 RESID 142 (D): N 121.268 121.268 120.760 0.508 RESID 142 (D): HA 4.415 4.415 4.602 -0.187 RESID 142 (D): C 175.916 175.916 178.359 -2.443 RESID 142 (D): CA 54.678 54.678 58.210 -3.532 RESID 142 (D): CB 68.329 68.329 68.585 -0.257 RESID 142 (D): H 8.199 8.199 8.183 0.016 RESID 143 (L): N 120.218 120.218 121.248 -1.030 RESID 143 (L): HA 4.108 4.108 4.039 0.069 RESID 143 (L): C 176.205 176.205 178.736 -2.531 RESID 143 (L): CA 57.314 57.314 57.973 -0.659 RESID 143 (L): CB 39.700 39.700 41.746 -2.046 RESID 143 (L): H 7.858 7.858 8.074 -0.216 RESID 144 (I): N 121.582 121.582 124.670 -3.088 RESID 144 (I): HA 4.083 4.083 3.730 0.353 RESID 144 (I): C 177.130 177.130 177.969 -0.839 RESID 144 (I): CA 60.697 60.697 66.730 -6.033 RESID 144 (I): CB 38.565 38.565 37.655 0.910 RESID 144 (I): H 7.948 7.948 8.134 -0.186 RESID 145 (E): N 120.974 120.974 121.450 -0.476 RESID 145 (E): HA 4.049 4.049 4.229 -0.180 RESID 145 (E): C 179.664 179.664 178.779 0.885 RESID 145 (E): CA 59.673 59.673 59.728 -0.055 RESID 145 (E): CB 29.521 29.521 29.530 -0.009 RESID 145 (E): H 7.869 7.869 7.915 -0.046 RESID 146 (Q): N 118.520 118.520 120.467 -1.947 RESID 146 (Q): HA 4.034 4.034 4.015 0.019 RESID 146 (Q): C 178.820 178.820 177.641 1.179 RESID 146 (Q): CA 58.720 58.720 59.435 -0.715 RESID 146 (Q): CB 29.312 29.312 28.146 1.166 RESID 146 (Q): H 8.407 8.407 7.397 1.010 RESID 147 (G): N 108.998 108.998 109.638 -0.640 RESID 147 (G): HA 3.471 3.471 3.742 -0.271 RESID 147 (G): C 175.794 175.794 176.657 -0.863 RESID 147 (G): CA 47.525 47.525 48.136 -0.611 RESID 147 (G): CB 41.801 41.801 41.404 0.397 RESID 147 (G): H 8.059 8.059 7.534 0.525 RESID 148 (D): N 124.022 124.022 118.749 5.273 RESID 148 (D): HA 4.342 4.342 4.134 0.208 RESID 148 (D): C 175.607 175.607 178.525 -2.918 RESID 148 (D): CA 57.252 57.252 57.435 -0.183 RESID 148 (D): CB 39.918 39.918 40.388 -0.470 RESID 148 (D): H 8.522 8.522 8.533 -0.011 RESID 149 (E): N 121.333 121.333 119.941 1.392 RESID 149 (E): HA 4.008 4.008 3.953 0.055 RESID 149 (E): C 175.652 175.652 178.751 -3.099 RESID 149 (E): CA 59.394 59.394 59.621 -0.227 RESID 149 (E): CB 32.048 32.048 32.253 -0.205 RESID 149 (E): H 7.768 7.768 8.097 -0.329 RESID 150 (L): N 120.820 120.820 119.174 1.646 RESID 150 (L): HA 3.718 3.718 4.040 -0.322 RESID 150 (L): C 179.476 179.476 179.494 -0.018 RESID 150 (L): CA 57.656 57.656 57.845 -0.189 RESID 150 (L): CB 28.936 28.936 29.503 -0.567 RESID 150 (L): H 8.113 8.113 7.260 0.853 RESID 151 (Q): N 118.698 118.698 119.380 -0.682 RESID 151 (Q): HA 3.990 3.990 3.649 0.341 RESID 151 (Q): C 178.418 178.418 177.369 1.049 RESID 151 (Q): CA 58.570 58.570 59.865 -1.295 RESID 151 (Q): CB 38.409 38.409 37.476 0.933 RESID 151 (Q): H 8.282 8.282 7.571 0.711 RESID 152 (E): N 120.750 120.750 120.019 0.731 RESID 152 (E): HA 4.035 4.035 3.975 0.060 RESID 152 (E): C 178.916 178.916 178.885 0.031 RESID 152 (E): CA 59.223 59.223 59.361 -0.138 RESID 152 (E): CB 29.322 29.322 29.211 0.111 RESID 152 (E): H 7.499 7.499 8.227 -0.728 RESID 153 (V): N 120.317 120.317 120.797 -0.480 RESID 153 (V): HA 3.695 3.695 3.793 -0.098 RESID 153 (V): C 178.846 178.846 178.409 0.437 RESID 153 (V): CA 65.832 65.832 66.260 -0.428 RESID 153 (V): CB 31.921 31.921 31.847 0.074 RESID 153 (V): H 7.763 7.763 8.543 -0.780 RESID 154 (L): N 121.374 121.374 119.719 1.655 RESID 154 (L): HA 3.917 3.917 3.957 -0.040 RESID 154 (L): C 178.836 178.836 178.725 0.111 RESID 154 (L): CA 57.439 57.439 60.123 -2.684 RESID 154 (L): CB 41.797 41.797 41.270 0.527 RESID 154 (L): H 7.731 7.731 8.043 -0.312 RESID 155 (A): N 121.695 121.695 123.950 -2.255 RESID 155 (A): HA 4.145 4.145 3.835 0.310 RESID 155 (A): C 179.502 179.502 179.980 -0.478 RESID 155 (A): CA 54.175 54.175 55.467 -1.292 RESID 155 (A): CB 18.499 18.499 18.706 -0.207 RESID 155 (A): H 7.896 7.896 7.740 0.156 RESID 156 (M): N 117.652 117.652 118.780 -1.128 RESID 156 (M): HA 4.228 4.228 3.911 0.317 RESID 156 (M): C 177.366 177.366 178.169 -0.803 RESID 156 (M): CA 57.306 57.306 59.312 -2.006 RESID 156 (M): CB 32.373 32.373 32.562 -0.189 RESID 156 (M): H 7.778 7.778 8.301 -0.523 RESID 157 (N): N 117.853 117.853 117.504 0.349 RESID 157 (N): HA 4.588 4.588 4.204 0.384 RESID 157 (N): C 175.211 175.211 177.557 -2.346 RESID 157 (N): CA 54.068 54.068 57.360 -3.292 RESID 157 (N): CB 39.125 39.125 38.389 0.736 RESID 157 (N): H 8.009 8.009 8.217 -0.208 RESID 158 (N): N 117.684 117.684 117.220 0.464 RESID 158 (N): HA 4.612 4.612 4.317 0.295 RESID 158 (N): C 174.669 174.669 177.262 -2.593 RESID 158 (N): CA 53.554 53.554 56.022 -2.468 RESID 158 (N): CB 39.343 39.343 37.991 1.352 RESID 158 (N): H 7.951 7.951 8.752 -0.801 RESID 159 (N): N 119.399 119.399 117.165 2.234 RESID 159 (N): HA 4.583 4.583 4.409 0.174 RESID 159 (N): C 175.563 175.563 177.525 -1.962 RESID 159 (N): CA 53.901 53.901 56.440 -2.538 RESID 159 (N): CB 38.425 38.425 38.143 0.282 RESID 159 (N): H 8.319 8.319 7.586 0.733 RESID 160 (S): N 115.453 115.453 116.717 -1.264 RESID 160 (S): HA 4.324 4.324 4.063 0.261 RESID 160 (S): C 174.952 174.952 177.035 -2.083 RESID 160 (S): CA 58.851 58.851 61.238 -2.387 RESID 160 (S): CB 63.704 63.704 62.949 0.755 RESID 160 (S): H 8.297 8.297 7.388 0.909 RESID 161 (G): N 110.851 110.851 105.926 4.925 RESID 161 (G): HA 4.146 4.146 4.030 0.116 RESID 161 (G): C 173.974 173.974 176.775 -2.801 RESID 161 (G): CA 45.348 45.348 47.859 -2.511 RESID 161 (G): CB 42.245 42.245 41.923 0.322 RESID 161 (G): H 8.328 8.328 8.059 0.269 RESID 162 (E): N 120.859 120.859 116.758 4.101 RESID 162 (E): HA 4.211 4.211 4.211 0.000 RESID 162 (E): C 177.522 177.522 177.713 -0.191 RESID 162 (E): CA 56.065 56.065 58.781 -2.716 RESID 162 (E): CB 29.852 29.852 29.021 0.831 RESID 162 (E): H 8.244 8.244 7.726 0.518 RESID 163 (L): N 124.226 124.226 118.182 6.044 RESID 163 (L): HA 3.889 3.889 4.262 -0.373 RESID 163 (L): C 178.043 178.043 177.084 0.959 RESID 163 (L): CA 57.163 57.163 54.831 2.332 RESID 163 (L): CB 41.840 41.840 42.193 -0.353 RESID 163 (L): H 8.337 8.337 7.721 0.616 RESID 164 (D): N 116.994 116.994 118.926 -1.932 RESID 164 (D): HA 4.327 4.327 4.284 0.043 RESID 164 (D): C 176.423 176.423 176.831 -0.408 RESID 164 (D): CA 55.427 55.427 54.662 0.765 RESID 164 (D): H 8.188 8.188 7.801 0.387 RESID 165 (D): N 118.967 118.967 118.621 0.346 RESID 165 (D): HA 4.443 4.443 4.512 -0.069 RESID 165 (D): C 175.654 175.654 176.314 -0.660 RESID 165 (D): CA 54.707 54.707 55.022 -0.315 RESID 165 (D): CB 40.973 40.973 41.167 -0.194 RESID 165 (D): H 7.701 7.701 7.837 -0.136 RESID 166 (I): N 122.002 122.002 119.902 2.100 RESID 166 (I): HA 4.049 4.049 4.001 0.048 RESID 166 (I): C 175.180 175.180 175.225 -0.045 RESID 166 (I): CA 60.396 60.396 59.867 0.529 RESID 166 (I): CB 39.185 39.185 37.264 1.921 RESID 166 (I): H 7.388 7.388 7.373 0.015 N HA C CA CB H RESID 3 (S): 2.010 -0.179 -0.011 -0.277 -0.116 -0.291 RESID 4 (N): 3.708 -0.174 -0.741 -0.315 0.104 0.306 RESID 5 (A): 0.740 -0.372 -0.370 0.508 -0.479 1.238 RESID 6 (A): -3.675 -0.247 0.799 0.243 -0.091 0.505 RESID 7 (R): 1.718 -0.274 0.956 -0.165 -0.847 -0.177 RESID 8 (V): 4.081 -0.527 -0.498 1.613 0.261 0.160 RESID 9 (V): -0.548 -0.206 -0.429 0.281 0.438 0.593 RESID 10 (A): 1.139 -0.107 -2.630 -0.066 -0.559 -0.304 RESID 11 (T): 1.576 -0.189 -0.993 0.307 -0.031 -0.411 RESID 12 (A): 0.848 -0.013 0.043 0.750 0.670 0.084 RESID 13 (K): -0.091 -0.045 1.742 -0.520 -0.043 0.310 RESID 14 (D): 2.523 -0.057 1.114 0.643 -0.482 -0.191 RESID 15 (F): 1.591 0.106 0.514 0.934 -1.427 0.237 RESID 16 (D): 1.829 -0.411 0.685 0.870 0.758 0.484 RESID 17 (K): -1.328 -0.089 0.630 0.095 -0.060 0.234 RESID 18 (V): -6.666 0.465 0.165 -2.269 -0.744 -0.123 RESID 19 (G): 1.127 ----- 0.405 0.462 ----- 0.054 RESID 20 (L): 2.303 0.305 0.928 -0.444 0.233 -0.155 RESID 21 (G): -1.953 ----- 0.083 -0.059 ----- 0.038 RESID 22 (I): -0.997 0.069 -1.698 -3.303 -1.489 0.335 RESID 23 (I): 0.796 -0.124 -0.157 1.944 0.145 -0.794 RESID 24 (G): -4.572 ----- -0.682 0.950 ----- -0.307 RESID 25 (Y): 0.187 0.001 -1.090 0.216 0.227 -0.288 RESID 26 (Y): 0.164 -0.039 0.677 1.899 -0.728 0.072 RESID 27 (L): -1.039 0.540 0.146 0.228 1.566 0.394 RESID 28 (Q): 1.126 -0.158 -0.960 1.624 0.415 -0.260 RESID 29 (L): 0.878 -0.133 1.732 0.941 0.681 0.609 RESID 30 (Y): -0.269 0.306 -1.304 -1.957 1.371 -0.070 RESID 31 (A): 0.615 -0.314 -0.350 0.601 -0.005 0.395 RESID 32 (V): -2.252 -0.081 -0.849 0.664 -0.304 0.398 RESID 33 (E): -0.734 -0.128 1.039 0.130 -0.705 -0.142 RESID 34 (L): 0.149 -0.180 0.869 -0.383 0.586 0.935 RESID 35 (I): 1.707 -0.026 -0.519 0.191 0.984 0.583 RESID 36 (L): -3.347 -0.041 0.089 -1.250 -1.175 0.773 RESID 37 (S): 3.176 -0.032 -0.990 1.155 -0.055 -0.407 RESID 38 (E): 1.415 0.105 -0.438 -0.757 0.057 -0.309 RESID 39 (E): 3.166 -0.085 0.890 0.082 0.089 0.059 RESID 40 (D): -0.139 -0.082 -0.384 -0.762 -0.824 0.424 RESID 41 (R): -2.642 -0.165 0.894 -0.602 -2.196 -1.063 RESID 42 (S): 1.357 -0.405 0.399 0.827 -0.231 0.193 RESID 43 (Q): -0.393 0.078 0.506 -0.457 -0.722 0.177 RESID 44 (E): 0.674 -0.165 0.879 1.005 -0.357 0.199 RESID 45 (M): 2.536 0.230 -0.544 -1.736 -0.059 -0.193 RESID 46 (T): 3.761 -0.275 0.131 0.536 -0.516 -0.383 RESID 47 (A): 0.721 -0.108 0.303 0.346 -0.583 0.461 RESID 48 (L): 1.992 0.218 -0.413 0.113 -0.316 0.053 RESID 49 (A): 0.587 -0.060 -0.606 0.729 -1.033 0.372 RESID 50 (T): -1.091 -0.172 -0.669 -0.410 0.503 0.292 RESID 51 (E): 1.179 0.114 1.189 0.478 0.275 0.082 RESID 52 (L): 2.420 -0.108 -0.035 0.284 0.368 1.247 RESID 53 (L): 0.049 0.162 1.004 0.455 0.300 0.804 RESID 54 (D): 1.676 -0.015 0.511 0.119 0.236 0.182 RESID 55 (T): 3.544 -0.168 0.274 0.406 0.110 0.850 RESID 56 (I): 2.622 -0.054 -0.186 -0.036 0.924 0.452 RESID 57 (E): 0.545 0.055 0.143 -0.517 -0.188 0.050 RESID 58 (A): -0.451 -0.106 0.411 0.123 -0.568 -0.232 RESID 59 (F): 1.611 -0.053 -0.062 0.135 -0.337 -0.596 RESID 60 (K): -2.182 -0.136 1.314 0.618 -0.043 -0.681 RESID 61 (K): 1.049 -0.002 0.233 -0.621 0.386 -0.331 RESID 62 (E): 4.857 -0.101 1.227 0.215 -0.222 0.424 RESID 63 (I): 1.070 -0.468 0.762 1.244 -2.384 0.427 RESID 64 (G): -1.730 ----- -0.011 -0.966 ----- -0.457 RESID 65 (G): 1.675 ----- 0.480 0.408 ----- -0.538 RESID 66 (E): 0.212 0.010 -0.476 -0.184 0.110 0.063 RESID 67 (S): 0.809 -0.053 -1.757 -2.805 0.724 -0.389 RESID 68 (E): 2.043 0.072 -1.679 -2.317 0.872 -0.432 RESID 69 (A): 2.720 -0.031 -0.789 -2.349 1.137 0.524 RESID 70 (E): 3.713 0.118 1.579 -1.468 0.433 0.591 RESID 71 (D): 1.259 0.016 -0.492 -2.243 -0.946 0.720 RESID 72 (S): 3.178 -0.314 1.573 0.858 -0.232 -0.148 RESID 73 (D): -0.807 -0.199 1.157 -0.649 0.361 -0.253 RESID 74 (K): 3.087 -0.146 -0.728 -0.367 -0.736 0.455 RESID 75 (S): 0.013 -0.105 -0.472 -0.495 0.611 0.026 RESID 76 (L): 0.485 -0.003 0.622 -0.796 -0.085 0.134 RESID 77 (H): 1.698 0.156 0.755 -1.599 0.443 -0.175 RESID 78 (V): 1.127 -0.257 -0.169 -0.076 -0.156 0.420 RESID 79 (M): 0.656 -0.116 2.791 0.050 1.835 0.314 RESID 80 (N): -0.535 -0.322 1.101 -0.021 1.142 -0.290 RESID 81 (T): -1.499 -0.106 -1.359 0.135 0.131 -0.034 RESID 82 (L): -1.181 -0.098 -0.680 -1.178 0.366 0.016 RESID 83 (I): 2.377 -0.153 -1.533 -0.656 -0.480 0.251 RESID 84 (H): -0.265 0.092 -0.018 -0.615 1.027 -1.421 RESID 85 (D): 2.529 -0.209 -1.344 -0.190 0.110 0.303 RESID 86 (Q): -4.205 -0.202 0.297 -0.887 0.291 0.197 RESID 87 (E): 1.373 0.340 -0.011 -0.502 0.219 0.206 RESID 88 (K): -0.231 -0.290 -1.474 0.604 0.013 -0.841 RESID 89 (A): 0.408 -0.332 -1.374 0.825 0.729 0.561 RESID 90 (K): -1.155 1.447 -0.734 0.051 1.428 -0.654 RESID 91 (I): -1.175 -0.203 0.502 -1.137 -0.281 -0.036 RESID 92 (Y): 1.300 -0.014 0.327 0.437 0.978 0.976 RESID 93 (M): -2.097 0.063 2.397 -0.446 -1.342 -0.222 RESID 94 (L): 4.640 -0.050 -0.417 0.154 0.719 0.403 RESID 95 (N): 2.901 -0.164 0.612 0.257 ----- 0.736 RESID 96 (F): 1.148 0.158 1.089 0.364 ----- 0.178 RESID 97 (T): 0.057 -0.334 -0.620 1.047 -0.434 -0.314 RESID 98 (M): -0.978 0.002 -0.664 0.485 0.412 0.104 RESID 99 (S): -1.891 -0.102 -0.575 0.781 0.075 -0.549 RESID 100 (L): 1.940 -0.023 -0.544 0.360 0.246 -0.391 RESID 101 (Y): 0.851 0.019 -0.696 -0.359 2.381 0.085 RESID 102 (N): 1.889 -0.106 1.326 -0.160 ----- -0.210 RESID 103 (E): -0.963 -0.044 0.010 0.071 -0.046 -0.624 RESID 104 (K): 1.482 0.058 -0.403 -2.104 -3.096 0.378 RESID 105 (L): 2.001 -0.088 1.757 0.334 0.986 0.460 RESID 106 (K): -0.209 0.257 -0.844 0.314 -0.222 -0.754 RESID 107 (Q): 3.168 -0.035 -0.119 0.094 -1.368 -0.024 RESID 108 (L): 2.206 -0.630 0.678 0.851 0.398 1.138 RESID 109 (K): 2.071 0.082 0.746 0.009 -0.081 -0.505 RESID 110 (D): 3.629 -0.353 2.137 1.472 -0.809 0.103 RESID 111 (G): 3.953 ----- ----- -2.387 ----- 1.128 RESID 112 (P): ----- 0.435 -0.855 -1.505 2.757 ----- RESID 113 (W): -0.277 -0.217 -0.531 1.489 -4.268 0.073 RESID 114 (D): 3.293 0.152 0.847 -0.439 0.809 -1.129 RESID 115 (V): -1.876 0.038 -0.282 0.131 -0.422 -0.188 RESID 116 (M): 1.726 0.134 1.152 -1.393 -1.788 -0.276 RESID 117 (L): 5.800 0.052 0.482 -0.260 -1.039 -0.843 RESID 118 (K): -0.295 -0.126 -0.852 0.484 0.063 -0.120 RESID 119 (R): -0.698 -0.140 1.003 0.194 -0.323 0.337 RESID 120 (S): 0.227 0.139 -0.765 0.476 -0.000 0.455 RESID 121 (L): 3.723 0.054 0.765 0.935 -0.348 0.168 RESID 122 (W): 1.047 0.001 -1.708 -0.026 0.673 0.226 RESID 123 (C): 0.680 -0.017 -0.023 -1.333 -0.787 0.260 RESID 124 (C): -2.851 -0.176 -0.967 0.731 0.324 0.217 RESID 125 (I): -0.045 -0.178 1.666 1.652 0.518 -0.297 RESID 126 (D): 4.574 0.168 -0.905 1.407 0.103 1.005 RESID 127 (L): 2.540 0.075 0.664 0.857 1.089 1.533 RESID 128 (I): 1.895 0.250 -1.525 -4.206 1.714 -0.389 RESID 129 (N): 4.856 0.120 -0.382 -3.589 1.020 -0.081 RESID 130 (I): -1.389 1.357 -1.640 -2.820 2.104 0.766 RESID 131 (D): 0.119 0.327 -1.750 -1.957 0.397 0.422 RESID 132 (K): 1.461 0.414 -1.967 -3.543 0.677 0.353 RESID 133 (L): -0.006 -0.148 -1.360 -0.663 -1.313 0.266 RESID 134 (Q): 0.166 0.171 2.532 0.237 0.848 0.219 RESID 135 (W): -0.384 0.063 -0.138 3.386 -1.398 0.325 RESID 136 (K): -0.566 -0.242 -0.465 0.040 0.414 -1.228 RESID 137 (E): -0.772 0.022 -0.390 -0.590 -0.128 -0.227 RESID 138 (N): 0.926 0.197 -0.973 -0.798 1.281 0.674 RESID 139 (I): 0.480 0.058 0.224 0.065 0.171 -0.147 RESID 140 (M): 1.432 -0.182 0.823 3.816 0.943 0.147 RESID 141 (L): -3.266 0.020 -1.539 -0.258 ----- -0.559 RESID 142 (D): 0.508 -0.187 -2.443 -3.532 -0.257 0.016 RESID 143 (L): -1.030 0.069 -2.531 -0.659 -2.046 -0.216 RESID 144 (I): -3.088 0.353 -0.839 -6.033 0.910 -0.186 RESID 145 (E): -0.476 -0.180 0.885 -0.055 -0.009 -0.046 RESID 146 (Q): -1.947 0.019 1.179 -0.715 1.166 1.010 RESID 147 (G): -0.640 -0.271 -0.863 -0.611 0.397 0.525 RESID 148 (D): 5.273 0.208 -2.918 -0.183 -0.470 -0.011 RESID 149 (E): 1.392 0.055 -3.099 -0.227 -0.205 -0.329 RESID 150 (L): 1.646 -0.322 -0.018 -0.189 -0.567 0.853 RESID 151 (Q): -0.682 0.341 1.049 -1.295 0.933 0.711 RESID 152 (E): 0.731 0.060 0.031 -0.138 0.111 -0.728 RESID 153 (V): -0.480 -0.098 0.437 -0.428 0.074 -0.780 RESID 154 (L): 1.655 -0.040 0.111 -2.684 0.527 -0.312 RESID 155 (A): -2.255 0.310 -0.478 -1.292 -0.207 0.156 RESID 156 (M): -1.128 0.317 -0.803 -2.006 -0.189 -0.523 RESID 157 (N): 0.349 0.384 -2.346 -3.292 0.736 -0.208 RESID 158 (N): 0.464 0.295 -2.593 -2.468 1.352 -0.801 RESID 159 (N): 2.234 0.174 -1.962 -2.538 0.282 0.733 RESID 160 (S): -1.264 0.261 -2.083 -2.387 0.755 0.909 RESID 161 (G): 4.925 0.116 -2.801 -2.511 0.322 0.269 RESID 162 (E): 4.101 0.000 -0.191 -2.716 0.831 0.518 RESID 163 (L): 6.044 -0.373 0.959 2.332 -0.353 0.616 RESID 164 (D): -1.932 0.043 -0.408 0.765 ----- 0.387 RESID 165 (D): 0.346 -0.069 -0.660 -0.315 -0.194 -0.136 RESID 166 (I): 2.100 0.048 -0.045 0.529 1.921 0.015 DATA CS_STAT_INFO N RMS: 2.206 ppm Count: 195 Average Difference: -0.623 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 206 Average Difference: -0.005 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 194 Average Difference: 0.064 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 199 Average Difference: 0.191 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 177 Average Difference: -0.088 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 196 Average Difference: -0.103 +/- 0.495 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 124.232 -1.787 RESID 2 (A): HA 4.045 4.045 3.982 0.063 RESID 2 (A): C 179.992 179.992 179.021 0.971 RESID 2 (A): CA 55.140 55.140 54.841 0.299 RESID 2 (A): CB 18.482 18.482 18.091 0.391 RESID 2 (A): H 8.545 8.545 8.490 0.055 RESID 3 (S): N 115.544 115.544 114.204 1.340 RESID 3 (S): HA 4.030 4.030 4.164 -0.134 RESID 3 (S): C 176.584 176.584 176.821 -0.237 RESID 3 (S): CA 60.748 60.748 61.471 -0.723 RESID 3 (S): CB 62.416 62.416 62.363 0.053 RESID 3 (S): H 8.009 8.009 8.478 -0.469 RESID 4 (N): N 123.103 123.103 119.365 3.738 RESID 4 (N): HA 4.318 4.318 4.476 -0.158 RESID 4 (N): C 176.215 176.215 177.202 -0.987 RESID 4 (N): CA 55.580 55.580 55.872 -0.292 RESID 4 (N): CB 38.154 38.154 37.766 0.388 RESID 4 (N): H 7.965 7.965 7.676 0.289 RESID 5 (A): N 122.314 122.314 122.892 -0.578 RESID 5 (A): HA 3.560 3.560 3.956 -0.396 RESID 5 (A): C 178.543 178.543 178.963 -0.420 RESID 5 (A): CA 55.774 55.774 54.998 0.776 RESID 5 (A): CB 17.638 17.638 18.200 -0.562 RESID 5 (A): H 8.721 8.721 7.345 1.376 RESID 6 (A): N 117.886 117.886 121.259 -3.373 RESID 6 (A): HA 3.784 3.784 3.992 -0.208 RESID 6 (A): C 180.378 180.378 179.352 1.026 RESID 6 (A): CA 55.240 55.240 54.974 0.266 RESID 6 (A): CB 17.890 17.890 18.056 -0.166 RESID 6 (A): H 7.891 7.891 7.494 0.397 RESID 7 (R): N 120.992 120.992 119.383 1.609 RESID 7 (R): HA 3.770 3.770 4.024 -0.254 RESID 7 (R): C 179.531 179.531 178.571 0.960 RESID 7 (R): CA 59.249 59.249 59.405 -0.156 RESID 7 (R): CB 29.546 29.546 30.373 -0.827 RESID 7 (R): H 7.503 7.503 7.871 -0.368 RESID 8 (V): N 123.707 123.707 120.028 3.679 RESID 8 (V): HA 3.285 3.285 3.703 -0.418 RESID 8 (V): C 177.740 177.740 177.962 -0.222 RESID 8 (V): CA 67.839 67.839 67.255 0.583 RESID 8 (V): CB 31.516 31.516 31.838 -0.322 RESID 8 (V): H 8.176 8.176 8.063 0.113 RESID 9 (V): N 119.893 119.893 120.168 -0.275 RESID 9 (V): HA 3.286 3.286 3.565 -0.279 RESID 9 (V): C 177.535 177.535 178.046 -0.511 RESID 9 (V): CA 67.549 67.549 66.622 0.927 RESID 9 (V): CB 31.683 31.683 30.848 0.835 RESID 9 (V): H 8.329 8.329 7.566 0.763 RESID 10 (A): N 122.541 122.541 121.764 0.777 RESID 10 (A): HA 3.971 3.971 4.076 -0.105 RESID 10 (A): C 177.093 177.093 179.675 -2.582 RESID 10 (A): CA 55.448 55.448 55.391 0.057 RESID 10 (A): CB 17.791 17.791 18.461 -0.670 RESID 10 (A): H 7.802 7.802 8.104 -0.302 RESID 11 (T): N 116.946 116.946 116.199 0.747 RESID 11 (T): HA 3.821 3.821 3.934 -0.113 RESID 11 (T): C 175.702 175.702 176.591 -0.889 RESID 11 (T): CA 66.531 66.531 67.723 -1.192 RESID 11 (T): CB 68.493 68.493 68.850 -0.357 RESID 11 (T): H 8.187 8.187 8.468 -0.281 RESID 12 (A): N 125.357 125.357 123.839 1.518 RESID 12 (A): HA 4.003 4.003 4.037 -0.034 RESID 12 (A): C 179.401 179.401 179.289 0.112 RESID 12 (A): CA 56.083 56.083 55.287 0.796 RESID 12 (A): CB 18.855 18.855 18.255 0.600 RESID 12 (A): H 8.641 8.641 8.435 0.206 RESID 13 (K): N 117.246 117.246 116.967 0.279 RESID 13 (K): HA 3.964 3.964 4.093 -0.129 RESID 13 (K): C 180.132 180.132 178.360 1.772 RESID 13 (K): CA 58.991 58.991 59.192 -0.201 RESID 13 (K): CB 32.014 32.014 32.060 -0.046 RESID 13 (K): H 7.961 7.961 7.681 0.280 RESID 14 (D): N 122.162 122.162 119.629 2.533 RESID 14 (D): HA 4.355 4.355 4.409 -0.054 RESID 14 (D): C 179.394 179.394 178.267 1.127 RESID 14 (D): CA 57.524 57.524 56.882 0.642 RESID 14 (D): CB 39.984 39.984 40.453 -0.469 RESID 14 (D): H 7.702 7.702 7.879 -0.177 RESID 15 (F): N 119.552 119.552 118.126 1.426 RESID 15 (F): HA 4.307 4.307 4.188 0.119 RESID 15 (F): C 178.383 178.383 177.846 0.537 RESID 15 (F): CA 62.313 62.313 61.544 0.769 RESID 15 (F): CB 37.340 37.340 38.780 -1.440 RESID 15 (F): H 7.970 7.970 7.692 0.278 RESID 16 (D): N 121.464 121.464 119.554 1.910 RESID 16 (D): HA 4.016 4.016 4.443 -0.427 RESID 16 (D): C 179.923 179.923 179.244 0.679 RESID 16 (D): CA 58.030 58.030 57.340 0.690 RESID 16 (D): CB 41.407 41.407 40.175 1.232 RESID 16 (D): H 8.259 8.259 7.812 0.447 RESID 17 (K): N 118.806 118.806 120.673 -1.867 RESID 17 (K): HA 4.047 4.047 4.111 -0.064 RESID 17 (K): C 178.432 178.432 177.803 0.629 RESID 17 (K): CA 59.018 59.018 59.127 -0.109 RESID 17 (K): CB 32.592 32.592 32.674 -0.082 RESID 17 (K): H 7.842 7.842 7.711 0.131 RESID 18 (V): N 110.416 110.416 117.044 -6.628 RESID 18 (V): HA 4.523 4.523 4.078 0.445 RESID 18 (V): C 176.089 176.089 175.602 0.487 RESID 18 (V): CA 60.797 60.797 62.788 -1.991 RESID 18 (V): CB 31.194 31.194 32.181 -0.987 RESID 18 (V): H 7.198 7.198 7.320 -0.122 RESID 19 (G): N 109.008 109.008 107.611 1.397 RESID 19 (G): C 175.070 175.070 174.702 0.368 RESID 19 (G): CA 45.842 45.842 45.399 0.443 RESID 19 (G): H 7.731 7.731 7.661 0.070 RESID 20 (L): N 125.244 125.244 123.050 2.194 RESID 20 (L): HA 4.938 4.938 4.618 0.320 RESID 20 (L): C 177.890 177.890 176.935 0.955 RESID 20 (L): CA 52.674 52.674 53.172 -0.498 RESID 20 (L): CB 40.239 40.239 40.044 0.195 RESID 20 (L): H 8.102 8.102 8.379 -0.277 RESID 21 (G): N 108.031 108.031 109.726 -1.695 RESID 21 (G): C 176.174 176.174 175.885 0.289 RESID 21 (G): CA 47.352 47.352 47.411 -0.059 RESID 21 (G): H 8.046 8.046 7.977 0.069 RESID 22 (I): N 121.173 121.173 121.974 -0.801 RESID 22 (I): HA 3.944 3.944 3.737 0.207 RESID 22 (I): C 176.119 176.119 177.631 -1.512 RESID 22 (I): CA 61.179 61.179 64.699 -3.520 RESID 22 (I): CB 35.934 35.934 37.919 -1.985 RESID 22 (I): H 8.395 8.395 8.061 0.334 RESID 23 (I): N 120.647 120.647 120.133 0.514 RESID 23 (I): HA 3.713 3.713 3.821 -0.108 RESID 23 (I): C 178.458 178.458 178.502 -0.044 RESID 23 (I): CA 64.266 64.266 62.307 1.959 RESID 23 (I): CB 36.272 36.272 36.159 0.113 RESID 23 (I): H 6.824 6.824 7.408 -0.584 RESID 24 (G): N 103.326 103.326 107.856 -4.530 RESID 24 (G): C 174.914 174.914 175.594 -0.680 RESID 24 (G): CA 47.998 47.998 47.035 0.963 RESID 24 (G): H 7.412 7.412 7.789 -0.377 RESID 25 (Y): N 124.188 124.188 124.080 0.108 RESID 25 (Y): HA 3.734 3.734 3.749 -0.015 RESID 25 (Y): C 176.055 176.055 177.156 -1.101 RESID 25 (Y): CA 60.962 60.962 60.723 0.239 RESID 25 (Y): CB 37.888 37.888 37.678 0.210 RESID 25 (Y): H 7.861 7.861 8.153 -0.292 RESID 26 (Y): N 117.390 117.390 117.257 0.133 RESID 26 (Y): HA 3.881 3.881 3.945 -0.064 RESID 26 (Y): C 178.653 178.653 177.999 0.654 RESID 26 (Y): CA 64.270 64.270 62.326 1.944 RESID 26 (Y): CB 37.453 37.453 38.158 -0.705 RESID 26 (Y): H 7.594 7.594 7.549 0.045 RESID 27 (L): N 118.536 118.536 119.556 -1.020 RESID 27 (L): HA 4.277 4.277 3.741 0.536 RESID 27 (L): C 179.025 179.025 178.890 0.135 RESID 27 (L): CA 58.382 58.382 58.160 0.222 RESID 27 (L): CB 42.595 42.595 41.018 1.577 RESID 27 (L): H 8.226 8.226 7.837 0.389 RESID 28 (Q): N 119.110 119.110 118.006 1.104 RESID 28 (Q): HA 3.665 3.665 3.832 -0.167 RESID 28 (Q): C 177.406 177.406 178.374 -0.968 RESID 28 (Q): CA 60.626 60.626 59.027 1.599 RESID 28 (Q): CB 28.959 28.959 28.555 0.404 RESID 28 (Q): H 8.007 8.007 8.270 -0.263 RESID 29 (L): N 121.623 121.623 120.725 0.898 RESID 29 (L): HA 3.718 3.718 3.878 -0.160 RESID 29 (L): C 179.706 179.706 178.027 1.679 RESID 29 (L): CA 58.382 58.382 57.465 0.917 RESID 29 (L): CB 42.114 42.114 41.484 0.630 RESID 29 (L): H 7.938 7.938 7.336 0.602 RESID 30 (Y): N 120.084 120.084 120.528 -0.444 RESID 30 (Y): HA 4.132 4.132 3.965 0.167 RESID 30 (Y): C 175.611 175.611 177.060 -1.449 RESID 30 (Y): CA 58.951 58.951 60.864 -1.913 RESID 30 (Y): CB 39.302 39.302 38.029 1.273 RESID 30 (Y): H 7.974 7.974 8.049 -0.075 RESID 31 (A): N 121.802 121.802 121.144 0.658 RESID 31 (A): HA 3.343 3.343 3.651 -0.308 RESID 31 (A): C 178.911 178.911 179.376 -0.465 RESID 31 (A): CA 55.429 55.429 54.850 0.579 RESID 31 (A): CB 17.895 17.895 18.003 -0.108 RESID 31 (A): H 8.504 8.504 8.204 0.300 RESID 32 (V): N 116.528 116.528 118.353 -1.825 RESID 32 (V): HA 3.249 3.249 3.444 -0.195 RESID 32 (V): C 176.963 176.963 177.953 -0.990 RESID 32 (V): CA 67.723 67.723 67.012 0.711 RESID 32 (V): CB 31.403 31.403 31.131 0.272 RESID 32 (V): H 8.027 8.027 7.669 0.358 RESID 33 (E): N 118.609 118.609 119.527 -0.918 RESID 33 (E): HA 3.804 3.804 3.958 -0.154 RESID 33 (E): C 180.234 180.234 179.305 0.929 RESID 33 (E): CA 59.446 59.446 59.436 0.010 RESID 33 (E): CB 28.711 28.711 29.447 -0.736 RESID 33 (E): H 7.299 7.299 7.477 -0.178 RESID 34 (L): N 120.831 120.831 120.262 0.569 RESID 34 (L): HA 3.702 3.702 3.934 -0.232 RESID 34 (L): C 180.024 180.024 179.158 0.866 RESID 34 (L): CA 57.815 57.815 57.907 -0.092 RESID 34 (L): CB 42.097 42.097 41.368 0.729 RESID 34 (L): H 8.168 8.168 7.051 1.117 RESID 35 (I): N 120.733 120.733 118.416 2.317 RESID 35 (I): HA 3.589 3.589 3.523 0.066 RESID 35 (I): C 178.501 178.501 178.697 -0.196 RESID 35 (I): CA 65.363 65.363 65.244 0.119 RESID 35 (I): CB 38.960 38.960 37.736 1.224 RESID 35 (I): H 8.064 8.064 7.392 0.672 RESID 36 (L): N 115.519 115.519 119.108 -3.589 RESID 36 (L): HA 3.958 3.958 4.009 -0.051 RESID 36 (L): C 178.244 178.244 178.217 0.027 RESID 36 (L): CA 56.069 56.069 57.319 -1.250 RESID 36 (L): CB 40.528 40.528 41.693 -1.165 RESID 36 (L): H 8.370 8.370 7.939 0.431 RESID 37 (S): N 113.976 113.976 110.827 3.149 RESID 37 (S): HA 4.197 4.197 4.243 -0.046 RESID 37 (S): C 173.934 173.934 175.018 -1.084 RESID 37 (S): CA 60.204 60.204 59.694 0.510 RESID 37 (S): CB 63.507 63.507 63.385 0.122 RESID 37 (S): H 7.523 7.523 7.842 -0.319 RESID 38 (E): N 123.219 123.219 121.806 1.413 RESID 38 (E): HA 4.426 4.426 4.397 0.029 RESID 38 (E): C 175.767 175.767 176.178 -0.411 RESID 38 (E): CA 55.046 55.046 55.685 -0.639 RESID 38 (E): CB 30.395 30.395 29.904 0.491 RESID 38 (E): H 7.185 7.185 7.553 -0.368 RESID 39 (E): N 126.955 126.955 122.885 4.070 RESID 39 (E): HA 3.985 3.985 4.093 -0.108 RESID 39 (E): C 176.861 176.861 176.461 0.400 RESID 39 (E): CA 58.331 58.331 58.311 0.020 RESID 39 (E): CB 30.008 30.008 30.119 -0.111 RESID 39 (E): H 8.632 8.632 8.695 -0.063 RESID 40 (D): N 119.763 119.763 119.652 0.111 RESID 40 (D): HA 4.616 4.616 4.726 -0.110 RESID 40 (D): C 174.989 174.989 175.366 -0.377 RESID 40 (D): CA 53.281 53.281 54.321 -1.040 RESID 40 (D): CB 39.814 39.814 40.898 -1.084 RESID 40 (D): H 8.560 8.560 8.321 0.239 RESID 41 (R): N 119.595 119.595 122.846 -3.251 RESID 41 (R): HA 4.390 4.390 4.599 -0.209 RESID 41 (R): C 175.553 175.553 175.258 0.295 RESID 41 (R): CA 54.707 54.707 55.301 -0.594 RESID 41 (R): CB 31.865 31.865 32.943 -1.078 RESID 41 (R): H 7.443 7.443 8.517 -1.074 RESID 42 (S): N 119.463 119.463 118.853 0.610 RESID 42 (S): HA 4.381 4.381 4.541 -0.160 RESID 42 (S): C 175.361 175.361 175.544 -0.183 RESID 42 (S): CA 57.137 57.137 56.996 0.141 RESID 42 (S): CB 65.166 65.166 64.982 0.184 RESID 42 (S): H 8.556 8.556 8.485 0.071 RESID 43 (Q): N 122.535 122.535 121.646 0.889 RESID 43 (Q): HA 4.018 4.018 3.948 0.070 RESID 43 (Q): C 178.768 178.768 178.277 0.491 RESID 43 (Q): CA 59.073 59.073 59.860 -0.787 RESID 43 (Q): CB 27.871 27.871 28.527 -0.656 RESID 43 (Q): H 9.087 9.087 8.955 0.132 RESID 44 (E): N 120.308 120.308 119.735 0.573 RESID 44 (E): HA 3.982 3.982 4.071 -0.089 RESID 44 (E): C 179.737 179.737 179.086 0.651 RESID 44 (E): CA 60.142 60.142 58.971 1.171 RESID 44 (E): CB 28.801 28.801 29.255 -0.454 RESID 44 (E): H 8.958 8.958 8.051 0.907 RESID 45 (M): N 120.968 120.968 118.902 2.066 RESID 45 (M): HA 4.432 4.432 4.153 0.279 RESID 45 (M): C 178.153 178.153 178.721 -0.568 RESID 45 (M): CA 57.117 57.117 59.351 -2.234 RESID 45 (M): CB 32.517 32.517 32.774 -0.257 RESID 45 (M): H 7.740 7.740 8.072 -0.332 RESID 46 (T): N 120.159 120.159 116.560 3.599 RESID 46 (T): HA 3.620 3.620 3.930 -0.310 RESID 46 (T): C 176.389 176.389 176.148 0.241 RESID 46 (T): CA 67.416 67.416 67.491 -0.075 RESID 46 (T): CB 68.208 68.208 68.416 -0.208 RESID 46 (T): H 8.190 8.190 8.596 -0.406 RESID 47 (A): N 124.729 124.729 123.855 0.874 RESID 47 (A): HA 4.060 4.060 4.214 -0.154 RESID 47 (A): C 179.554 179.554 179.288 0.266 RESID 47 (A): CA 55.195 55.195 54.784 0.411 RESID 47 (A): CB 17.654 17.654 18.247 -0.593 RESID 47 (A): H 8.292 8.292 7.916 0.376 RESID 48 (L): N 122.244 122.244 120.993 1.251 RESID 48 (L): HA 4.195 4.195 4.078 0.117 RESID 48 (L): C 178.022 178.022 178.565 -0.543 RESID 48 (L): CA 57.695 57.695 57.577 0.118 RESID 48 (L): CB 41.236 41.236 41.697 -0.461 RESID 48 (L): H 7.723 7.723 8.063 -0.340 RESID 49 (A): N 120.883 120.883 120.512 0.371 RESID 49 (A): HA 3.854 3.854 3.914 -0.060 RESID 49 (A): C 178.770 178.770 179.447 -0.677 RESID 49 (A): CA 55.836 55.836 55.157 0.679 RESID 49 (A): CB 17.137 17.137 18.328 -1.190 RESID 49 (A): H 8.210 8.210 8.093 0.117 RESID 50 (T): N 113.676 113.676 115.290 -1.614 RESID 50 (T): HA 3.765 3.765 3.860 -0.095 RESID 50 (T): C 175.836 175.836 176.280 -0.444 RESID 50 (T): CA 66.975 66.975 67.757 -0.782 RESID 50 (T): CB 68.976 68.976 68.708 0.268 RESID 50 (T): H 7.891 7.891 7.704 0.187 RESID 51 (E): N 123.445 123.445 122.367 1.078 RESID 51 (E): HA 4.221 4.221 4.025 0.196 RESID 51 (E): C 179.906 179.906 178.826 1.080 RESID 51 (E): CA 59.436 59.436 59.318 0.118 RESID 51 (E): CB 29.498 29.498 29.669 -0.171 RESID 51 (E): H 7.877 7.877 7.974 -0.097 RESID 52 (L): N 121.629 121.629 119.157 2.472 RESID 52 (L): HA 3.907 3.907 4.038 -0.131 RESID 52 (L): C 178.993 178.993 179.165 -0.172 RESID 52 (L): CA 57.840 57.840 57.543 0.297 RESID 52 (L): CB 42.076 42.076 41.818 0.258 RESID 52 (L): H 8.670 8.670 7.562 1.108 RESID 53 (L): N 119.996 119.996 120.141 -0.145 RESID 53 (L): HA 3.949 3.949 3.789 0.160 RESID 53 (L): C 179.950 179.950 178.972 0.978 RESID 53 (L): CA 58.480 58.480 58.088 0.392 RESID 53 (L): CB 41.341 41.341 41.083 0.258 RESID 53 (L): H 8.336 8.336 7.534 0.802 RESID 54 (D): N 120.632 120.632 118.991 1.641 RESID 54 (D): HA 4.409 4.409 4.438 -0.029 RESID 54 (D): C 179.383 179.383 178.919 0.464 RESID 54 (D): CA 57.510 57.510 57.389 0.121 RESID 54 (D): CB 40.275 40.275 40.057 0.218 RESID 54 (D): H 7.884 7.884 7.843 0.041 RESID 55 (T): N 121.006 121.006 117.582 3.424 RESID 55 (T): HA 3.923 3.923 4.103 -0.180 RESID 55 (T): C 177.066 177.066 176.837 0.229 RESID 55 (T): CA 67.018 67.018 66.616 0.402 RESID 55 (T): CB 68.725 68.725 68.627 0.098 RESID 55 (T): H 8.279 8.279 7.496 0.783 RESID 56 (I): N 125.465 125.465 122.938 2.527 RESID 56 (I): HA 3.748 3.748 3.808 -0.060 RESID 56 (I): C 177.879 177.879 178.075 -0.196 RESID 56 (I): CA 65.765 65.765 65.888 -0.123 RESID 56 (I): CB 38.646 38.646 37.744 0.902 RESID 56 (I): H 8.872 8.872 8.610 0.262 RESID 57 (E): N 119.951 119.951 119.458 0.493 RESID 57 (E): HA 4.034 4.034 3.996 0.038 RESID 57 (E): C 179.357 179.357 179.231 0.126 RESID 57 (E): CA 59.241 59.241 59.766 -0.525 RESID 57 (E): CB 29.226 29.226 29.437 -0.211 RESID 57 (E): H 8.024 8.024 8.075 -0.051 RESID 58 (A): N 122.402 122.402 122.878 -0.476 RESID 58 (A): HA 4.044 4.044 4.158 -0.114 RESID 58 (A): C 180.049 180.049 179.628 0.421 RESID 58 (A): CA 55.167 55.167 55.044 0.123 RESID 58 (A): CB 17.836 17.836 18.396 -0.560 RESID 58 (A): H 8.026 8.026 8.291 -0.265 RESID 59 (F): N 122.034 122.034 120.489 1.545 RESID 59 (F): HA 4.165 4.165 4.205 -0.040 RESID 59 (F): C 177.169 177.169 177.270 -0.101 RESID 59 (F): CA 61.373 61.373 61.345 0.028 RESID 59 (F): CB 39.384 39.384 39.685 -0.301 RESID 59 (F): H 8.243 8.243 8.911 -0.668 RESID 60 (K): N 117.415 117.415 119.611 -2.196 RESID 60 (K): HA 3.490 3.490 3.661 -0.171 RESID 60 (K): C 179.705 179.705 178.431 1.274 RESID 60 (K): CA 60.051 60.051 59.398 0.653 RESID 60 (K): CB 32.376 32.376 32.462 -0.086 RESID 60 (K): H 7.978 7.978 8.642 -0.664 RESID 61 (K): N 119.540 119.540 118.622 0.918 RESID 61 (K): HA 3.942 3.942 3.988 -0.046 RESID 61 (K): C 178.728 178.728 178.676 0.052 RESID 61 (K): CA 58.878 58.878 59.380 -0.502 RESID 61 (K): CB 32.626 32.626 32.303 0.323 RESID 61 (K): H 7.853 7.853 8.179 -0.326 RESID 62 (E): N 121.166 121.166 116.479 4.687 RESID 62 (E): HA 3.933 3.933 4.047 -0.114 RESID 62 (E): C 178.405 178.405 177.259 1.146 RESID 62 (E): CA 58.655 58.655 58.486 0.169 RESID 62 (E): CB 29.439 29.439 29.655 -0.216 RESID 62 (E): H 7.956 7.956 7.624 0.332 RESID 63 (I): N 117.896 117.896 116.600 1.296 RESID 63 (I): HA 3.707 3.707 4.193 -0.486 RESID 63 (I): C 177.438 177.438 176.687 0.751 RESID 63 (I): CA 61.473 61.473 60.360 1.113 RESID 63 (I): CB 36.546 36.546 38.959 -2.413 RESID 63 (I): H 7.652 7.652 7.267 0.385 RESID 64 (G): N 108.028 108.028 109.430 -1.402 RESID 64 (G): C 175.261 175.261 175.015 0.246 RESID 64 (G): CA 45.891 45.891 46.866 -0.975 RESID 64 (G): H 7.654 7.654 8.210 -0.556 RESID 65 (G): N 108.488 108.488 107.407 1.081 RESID 65 (G): C 174.844 174.844 175.374 -0.530 RESID 65 (G): CA 45.608 45.608 45.168 0.440 RESID 65 (G): H 7.817 7.817 8.250 -0.433 RESID 66 (E): N 121.078 121.078 119.048 2.030 RESID 66 (E): HA 4.167 4.167 4.094 0.073 RESID 66 (E): C 177.218 177.218 177.052 0.166 RESID 66 (E): CA 57.075 57.075 58.715 -1.640 RESID 66 (E): CB 30.015 30.015 29.847 0.168 RESID 66 (E): H 8.195 8.195 8.741 -0.546 RESID 67 (S): N 116.370 116.370 110.866 5.504 RESID 67 (S): HA 4.187 4.187 4.468 -0.281 RESID 67 (S): C 174.670 174.670 175.226 -0.556 RESID 67 (S): CA 58.875 58.875 59.969 -1.094 RESID 67 (S): CB 63.783 63.783 63.818 -0.035 RESID 67 (S): H 8.205 8.205 8.241 -0.036 RESID 68 (E): N 122.388 122.388 122.264 0.124 RESID 68 (E): HA 4.173 4.173 4.107 0.066 RESID 68 (E): C 176.364 176.364 178.014 -1.650 RESID 68 (E): CA 56.734 56.734 59.038 -2.304 RESID 68 (E): CB 29.986 29.986 29.411 0.575 RESID 68 (E): H 8.170 8.170 8.772 -0.602 RESID 69 (A): N 124.265 124.265 120.795 3.470 RESID 69 (A): HA 4.212 4.212 4.385 -0.173 RESID 69 (A): C 178.042 178.042 178.723 -0.681 RESID 69 (A): CA 52.468 52.468 54.496 -2.028 RESID 69 (A): CB 19.411 19.411 18.255 1.156 RESID 69 (A): H 7.931 7.931 7.983 -0.052 RESID 70 (E): N 121.086 121.086 117.642 3.444 RESID 70 (E): HA 4.110 4.110 3.995 0.115 RESID 70 (E): C 180.047 180.047 177.857 2.190 RESID 70 (E): CA 57.325 57.325 58.827 -1.502 RESID 70 (E): CB 29.969 29.969 29.764 0.205 RESID 70 (E): H 8.447 8.447 7.759 0.688 RESID 71 (D): N 120.210 120.210 118.221 1.989 RESID 71 (D): HA 4.545 4.545 4.486 0.059 RESID 71 (D): C 176.385 176.385 176.781 -0.396 RESID 71 (D): CA 54.149 54.149 56.255 -2.106 RESID 71 (D): CB 40.756 40.756 41.168 -0.412 RESID 71 (D): H 8.308 8.308 7.623 0.685 RESID 72 (S): N 116.137 116.137 112.570 3.567 RESID 72 (S): HA 4.259 4.259 4.622 -0.363 RESID 72 (S): C 174.578 174.578 173.283 1.295 RESID 72 (S): CA 58.851 58.851 57.712 1.139 RESID 72 (S): CB 63.870 63.870 63.379 0.491 RESID 72 (S): H 7.954 7.954 7.652 0.302 RESID 73 (D): N 122.500 122.500 125.407 -2.907 RESID 73 (D): HA 4.534 4.534 4.709 -0.175 RESID 73 (D): C 176.903 176.903 176.328 0.575 RESID 73 (D): CA 54.442 54.442 54.137 0.305 RESID 73 (D): CB 41.253 41.253 40.184 1.069 RESID 73 (D): H 8.384 8.384 8.844 -0.460 RESID 74 (K): N 123.374 123.374 119.875 3.499 RESID 74 (K): HA 4.099 4.099 4.384 -0.285 RESID 74 (K): C 177.606 177.606 178.643 -1.037 RESID 74 (K): CA 57.527 57.527 58.308 -0.781 RESID 74 (K): CB 32.115 32.115 33.488 -1.373 RESID 74 (K): H 8.338 8.338 7.590 0.748 RESID 75 (S): N 116.404 116.404 115.567 0.837 RESID 75 (S): HA 4.190 4.190 4.267 -0.077 RESID 75 (S): C 176.030 176.030 176.397 -0.367 RESID 75 (S): CA 60.560 60.560 61.443 -0.883 RESID 75 (S): CB 62.971 62.971 63.037 -0.066 RESID 75 (S): H 8.409 8.409 8.241 0.168 RESID 76 (L): N 123.753 123.753 123.214 0.539 RESID 76 (L): HA 4.121 4.121 4.141 -0.020 RESID 76 (L): C 178.263 178.263 177.593 0.670 RESID 76 (L): CA 56.665 56.665 57.218 -0.553 RESID 76 (L): CB 41.538 41.538 41.701 -0.163 RESID 76 (L): H 8.068 8.068 7.838 0.230 RESID 77 (H): N 120.235 120.235 118.415 1.820 RESID 77 (H): HA 4.372 4.372 4.170 0.202 RESID 77 (H): C 177.974 177.974 177.141 0.833 RESID 77 (H): CA 58.504 58.504 59.854 -1.350 RESID 77 (H): CB 30.124 30.124 29.505 0.619 RESID 77 (H): H 7.955 7.955 8.219 -0.264 RESID 78 (V): N 121.721 121.721 120.197 1.524 RESID 78 (V): HA 3.612 3.612 3.626 -0.014 RESID 78 (V): C 177.688 177.688 177.468 0.220 RESID 78 (V): CA 65.817 65.817 66.169 -0.352 RESID 78 (V): CB 31.729 31.729 31.884 -0.155 RESID 78 (V): H 7.953 7.953 7.599 0.354 RESID 79 (M): N 119.138 119.138 118.495 0.643 RESID 79 (M): HA 3.879 3.879 3.952 -0.073 RESID 79 (M): C 180.609 180.609 177.812 2.797 RESID 79 (M): CA 59.210 59.210 59.152 0.058 RESID 79 (M): CB 34.157 34.157 32.264 1.893 RESID 79 (M): H 8.132 8.132 7.692 0.440 RESID 80 (N): N 117.000 117.000 116.997 0.003 RESID 80 (N): HA 4.161 4.161 4.495 -0.334 RESID 80 (N): C 178.212 178.212 177.125 1.087 RESID 80 (N): CA 56.827 56.827 56.514 0.313 RESID 80 (N): CB 38.920 38.920 37.684 1.236 RESID 80 (N): H 8.195 8.195 8.282 -0.087 RESID 81 (T): N 116.021 116.021 116.846 -0.825 RESID 81 (T): HA 3.975 3.975 4.024 -0.049 RESID 81 (T): C 175.237 175.237 176.410 -1.173 RESID 81 (T): CA 66.507 66.507 66.502 0.005 RESID 81 (T): CB 68.813 68.813 68.357 0.456 RESID 81 (T): H 7.952 7.952 7.836 0.116 RESID 82 (L): N 119.041 119.041 120.809 -1.768 RESID 82 (L): HA 4.040 4.040 4.067 -0.027 RESID 82 (L): C 177.541 177.541 179.265 -1.724 RESID 82 (L): CA 56.468 56.468 58.087 -1.619 RESID 82 (L): CB 42.247 42.247 41.439 0.808 RESID 82 (L): H 7.655 7.655 7.661 -0.006 RESID 83 (I): N 118.063 118.063 117.213 0.850 RESID 83 (I): HA 3.805 3.805 3.963 -0.158 RESID 83 (I): C 176.681 176.681 178.032 -1.351 RESID 83 (I): CA 63.188 63.188 64.128 -0.940 RESID 83 (I): CB 37.939 37.939 38.208 -0.269 RESID 83 (I): H 7.455 7.455 7.229 0.226 RESID 84 (H): N 116.118 116.118 115.774 0.344 RESID 84 (H): HA 4.568 4.568 4.460 0.108 RESID 84 (H): C 175.568 175.568 175.602 -0.034 RESID 84 (H): CA 58.425 58.425 58.970 -0.545 RESID 84 (H): CB 31.801 31.801 30.869 0.932 RESID 84 (H): H 7.168 7.168 8.623 -1.455 RESID 85 (D): N 122.411 122.411 119.526 2.885 RESID 85 (D): HA 4.546 4.546 4.762 -0.216 RESID 85 (D): C 175.527 175.527 176.453 -0.926 RESID 85 (D): CA 53.215 53.215 53.108 0.107 RESID 85 (D): CB 40.936 40.936 40.760 0.176 RESID 85 (D): H 8.576 8.576 8.089 0.487 RESID 86 (Q): N 122.561 122.561 126.697 -4.136 RESID 86 (Q): HA 4.077 4.077 4.108 -0.031 RESID 86 (Q): C 178.518 178.518 177.804 0.714 RESID 86 (Q): CA 57.816 57.816 58.707 -0.891 RESID 86 (Q): CB 29.165 29.165 28.863 0.302 RESID 86 (Q): H 8.715 8.715 8.489 0.226 RESID 87 (E): N 121.616 121.616 120.250 1.366 RESID 87 (E): HA 4.042 4.042 3.691 0.351 RESID 87 (E): C 178.154 178.154 178.128 0.026 RESID 87 (E): CA 59.051 59.051 59.685 -0.635 RESID 87 (E): CB 29.231 29.231 29.085 0.146 RESID 87 (E): H 8.073 8.073 7.881 0.192 RESID 88 (K): N 119.006 119.006 119.216 -0.210 RESID 88 (K): HA 3.754 3.754 4.054 -0.300 RESID 88 (K): C 177.129 177.129 178.618 -1.489 RESID 88 (K): CA 59.721 59.721 59.144 0.577 RESID 88 (K): CB 32.253 32.253 32.236 0.017 RESID 88 (K): H 7.525 7.525 8.319 -0.794 RESID 89 (A): N 121.945 121.945 121.566 0.379 RESID 89 (A): HA 3.734 3.734 4.041 -0.307 RESID 89 (A): C 177.545 177.545 178.976 -1.431 RESID 89 (A): CA 55.977 55.977 55.132 0.845 RESID 89 (A): CB 18.763 18.763 17.998 0.765 RESID 89 (A): H 8.472 8.472 7.985 0.487 RESID 90 (K): N 117.743 117.743 119.022 -1.279 RESID 90 (K): HA 4.015 4.015 2.766 1.249 RESID 90 (K): C 177.667 177.667 178.456 -0.789 RESID 90 (K): CA 58.703 58.703 58.794 -0.091 RESID 90 (K): CB 32.779 32.779 31.554 1.225 RESID 90 (K): H 6.684 6.684 7.687 -1.003 RESID 91 (I): N 117.216 117.216 118.637 -1.421 RESID 91 (I): HA 3.414 3.414 3.625 -0.211 RESID 91 (I): C 178.422 178.422 177.957 0.465 RESID 91 (I): CA 64.094 64.094 65.316 -1.222 RESID 91 (I): CB 37.481 37.481 37.808 -0.327 RESID 91 (I): H 7.196 7.196 7.331 -0.135 RESID 92 (Y): N 122.201 122.201 120.681 1.520 RESID 92 (Y): HA 4.047 4.047 4.046 0.001 RESID 92 (Y): C 177.726 177.726 177.488 0.238 RESID 92 (Y): CA 61.771 61.771 61.738 0.033 RESID 92 (Y): CB 39.295 39.295 38.397 0.898 RESID 92 (Y): H 8.466 8.466 7.577 0.889 RESID 93 (M): N 117.420 117.420 119.600 -2.180 RESID 93 (M): HA 3.896 3.896 3.969 -0.073 RESID 93 (M): C 180.221 180.221 177.819 2.402 RESID 93 (M): CA 57.586 57.586 58.272 -0.686 RESID 93 (M): CB 30.854 30.854 32.286 -1.432 RESID 93 (M): H 8.269 8.269 8.553 -0.284 RESID 94 (L): N 125.183 125.183 120.544 4.639 RESID 94 (L): HA 3.826 3.826 3.876 -0.050 RESID 94 (L): C 177.787 177.787 178.237 -0.450 RESID 94 (L): CA 58.729 58.729 58.639 0.090 RESID 94 (L): CB 42.188 42.188 41.484 0.704 RESID 94 (L): H 8.733 8.733 8.426 0.307 RESID 95 (N): N 121.517 121.517 118.535 2.982 RESID 95 (N): HA 4.184 4.184 4.338 -0.154 RESID 95 (N): C 178.481 178.481 177.827 0.654 RESID 95 (N): CA 56.312 56.312 56.002 0.310 RESID 95 (N): H 8.951 8.951 8.148 0.803 RESID 96 (F): N 122.778 122.778 121.376 1.402 RESID 96 (F): HA 4.341 4.341 4.178 0.163 RESID 96 (F): C 177.925 177.925 176.888 1.037 RESID 96 (F): CA 62.427 62.427 62.180 0.247 RESID 96 (F): H 8.454 8.454 8.346 0.108 RESID 97 (T): N 117.115 117.115 116.658 0.457 RESID 97 (T): HA 3.369 3.369 3.816 -0.447 RESID 97 (T): C 176.185 176.185 176.793 -0.608 RESID 97 (T): CA 68.090 68.090 67.024 1.066 RESID 97 (T): CB 68.087 68.087 68.217 -0.130 RESID 97 (T): H 8.209 8.209 8.717 -0.508 RESID 98 (M): N 119.373 119.373 120.181 -0.808 RESID 98 (M): HA 4.360 4.360 4.465 -0.105 RESID 98 (M): C 177.887 177.887 178.514 -0.627 RESID 98 (M): CA 58.143 58.143 57.294 0.849 RESID 98 (M): CB 31.948 31.948 31.395 0.552 RESID 98 (M): H 8.958 8.958 8.784 0.174 RESID 99 (S): N 114.517 114.517 116.221 -1.704 RESID 99 (S): HA 4.043 4.043 4.112 -0.069 RESID 99 (S): C 176.195 176.195 176.716 -0.521 RESID 99 (S): CA 62.481 62.481 61.810 0.671 RESID 99 (S): CB 62.692 62.692 62.927 -0.235 RESID 99 (S): H 7.708 7.708 8.206 -0.498 RESID 100 (L): N 125.126 125.126 122.799 2.327 RESID 100 (L): HA 3.913 3.913 3.937 -0.024 RESID 100 (L): C 177.327 177.327 177.895 -0.568 RESID 100 (L): CA 58.005 58.005 57.336 0.669 RESID 100 (L): CB 41.841 41.841 41.561 0.280 RESID 100 (L): H 7.277 7.277 7.703 -0.426 RESID 101 (Y): N 120.940 120.940 119.664 1.276 RESID 101 (Y): HA 4.143 4.143 4.183 -0.040 RESID 101 (Y): C 176.784 176.784 177.485 -0.701 RESID 101 (Y): CA 61.543 61.543 60.912 0.631 RESID 101 (Y): CB 40.909 40.909 38.263 2.646 RESID 101 (Y): H 8.858 8.858 8.686 0.172 RESID 102 (N): N 119.067 119.067 117.109 1.958 RESID 102 (N): HA 4.116 4.116 4.196 -0.080 RESID 102 (N): C 178.713 178.713 177.484 1.229 RESID 102 (N): CA 55.734 55.734 55.920 -0.186 RESID 102 (N): H 8.700 8.700 8.851 -0.151 RESID 103 (E): N 119.558 119.558 119.860 -0.302 RESID 103 (E): HA 3.944 3.944 3.909 0.035 RESID 103 (E): C 179.012 179.012 178.971 0.041 RESID 103 (E): CA 59.506 59.506 59.573 -0.067 RESID 103 (E): CB 29.349 29.349 29.501 -0.152 RESID 103 (E): H 7.599 7.599 7.879 -0.280 RESID 104 (K): N 120.218 120.218 118.682 1.536 RESID 104 (K): HA 4.051 4.051 4.056 -0.005 RESID 104 (K): C 178.477 178.477 178.834 -0.357 RESID 104 (K): CA 56.534 56.534 57.911 -1.377 RESID 104 (K): CB 29.108 29.108 32.011 -2.903 RESID 104 (K): H 8.311 8.311 7.502 0.809 RESID 105 (L): N 122.110 122.110 119.756 2.354 RESID 105 (L): HA 3.774 3.774 3.826 -0.052 RESID 105 (L): C 180.224 180.224 178.614 1.610 RESID 105 (L): CA 58.148 58.148 57.843 0.305 RESID 105 (L): CB 42.394 42.394 41.233 1.161 RESID 105 (L): H 8.604 8.604 7.927 0.677 RESID 106 (K): N 119.031 119.031 119.241 -0.210 RESID 106 (K): HA 4.035 4.035 3.799 0.236 RESID 106 (K): C 178.496 178.496 179.384 -0.888 RESID 106 (K): CA 59.820 59.820 59.445 0.375 RESID 106 (K): CB 31.956 31.956 32.212 -0.256 RESID 106 (K): H 7.339 7.339 7.938 -0.599 RESID 107 (Q): N 121.417 121.417 118.620 2.797 RESID 107 (Q): HA 3.744 3.744 3.811 -0.067 RESID 107 (Q): C 178.103 178.103 178.441 -0.338 RESID 107 (Q): CA 58.582 58.582 58.332 0.250 RESID 107 (Q): CB 26.969 26.969 28.272 -1.303 RESID 107 (Q): H 7.590 7.590 7.547 0.043 RESID 108 (L): N 120.629 120.629 118.395 2.234 RESID 108 (L): HA 3.806 3.806 4.474 -0.668 RESID 108 (L): C 178.978 178.978 178.323 0.655 RESID 108 (L): CA 58.306 58.306 57.493 0.813 RESID 108 (L): CB 42.112 42.112 41.725 0.387 RESID 108 (L): H 8.450 8.450 7.336 1.114 RESID 109 (K): N 119.584 119.584 117.519 2.065 RESID 109 (K): HA 4.166 4.166 4.087 0.079 RESID 109 (K): C 177.859 177.859 177.124 0.735 RESID 109 (K): CA 58.746 58.746 58.746 -0.000 RESID 109 (K): CB 32.637 32.637 32.734 -0.097 RESID 109 (K): H 7.295 7.295 7.832 -0.537 RESID 110 (D): N 116.950 116.950 113.281 3.669 RESID 110 (D): HA 4.604 4.604 4.973 -0.369 RESID 110 (D): C 177.157 177.157 175.013 2.144 RESID 110 (D): CA 55.768 55.768 54.304 1.464 RESID 110 (D): CB 42.724 42.724 43.504 -0.780 RESID 110 (D): H 7.807 7.807 7.702 0.105 RESID 111 (G): N 114.046 114.046 110.124 3.922 RESID 111 (G): CA 41.845 41.845 44.223 -2.378 RESID 111 (G): H 8.554 8.554 7.427 1.127 RESID 112 (P): HA 4.552 4.552 3.997 0.555 RESID 112 (P): C 174.967 174.967 175.675 -0.708 RESID 112 (P): CA 61.222 61.222 62.817 -1.595 RESID 112 (P): CB 35.056 35.056 32.097 2.959 RESID 113 (W): N 123.139 123.139 124.476 -1.337 RESID 113 (W): HA 4.650 4.650 4.807 -0.157 RESID 113 (W): C 174.604 174.604 175.133 -0.529 RESID 113 (W): CA 58.154 58.154 56.790 1.364 RESID 113 (W): CB 27.048 27.048 31.134 -4.086 RESID 113 (W): H 8.671 8.671 8.854 -0.183 RESID 114 (D): N 121.440 121.440 118.700 2.740 RESID 114 (D): HA 4.930 4.930 4.724 0.206 RESID 114 (D): C 176.979 176.979 176.405 0.574 RESID 114 (D): CA 52.223 52.223 52.881 -0.658 RESID 114 (D): CB 43.192 43.192 42.133 1.059 RESID 114 (D): H 6.950 6.950 8.124 -1.174 RESID 115 (V): N 118.386 118.386 120.177 -1.791 RESID 115 (V): HA 3.825 3.825 3.759 0.066 RESID 115 (V): C 177.760 177.760 178.088 -0.328 RESID 115 (V): CA 65.611 65.611 66.033 -0.422 RESID 115 (V): CB 31.657 31.657 32.031 -0.374 RESID 115 (V): H 8.181 8.181 8.471 -0.290 RESID 116 (M): N 120.354 120.354 119.130 1.224 RESID 116 (M): HA 4.284 4.284 4.163 0.121 RESID 116 (M): C 179.336 179.336 178.429 0.907 RESID 116 (M): CA 57.392 57.392 58.772 -1.380 RESID 116 (M): CB 30.450 30.450 32.239 -1.789 RESID 116 (M): H 7.661 7.661 7.969 -0.308 RESID 117 (L): N 125.774 125.774 120.554 5.220 RESID 117 (L): HA 4.129 4.129 4.107 0.022 RESID 117 (L): C 178.399 178.399 178.278 0.121 RESID 117 (L): CA 58.353 58.353 57.822 0.531 RESID 117 (L): CB 40.392 40.392 41.594 -1.202 RESID 117 (L): H 8.179 8.179 9.056 -0.877 RESID 118 (K): N 118.471 118.471 119.401 -0.930 RESID 118 (K): HA 3.824 3.824 3.956 -0.132 RESID 118 (K): C 178.259 178.259 179.137 -0.878 RESID 118 (K): CA 60.497 60.497 60.088 0.409 RESID 118 (K): CB 32.355 32.355 32.309 0.046 RESID 118 (K): H 7.359 7.359 7.626 -0.267 RESID 119 (R): N 117.838 117.838 117.977 -0.139 RESID 119 (R): HA 4.158 4.158 4.249 -0.091 RESID 119 (R): C 180.132 180.132 179.135 0.997 RESID 119 (R): CA 59.535 59.535 59.426 0.109 RESID 119 (R): CB 29.994 29.994 30.333 -0.339 RESID 119 (R): H 8.316 8.316 8.002 0.314 RESID 120 (S): N 117.258 117.258 116.654 0.604 RESID 120 (S): HA 4.374 4.374 4.297 0.077 RESID 120 (S): C 176.034 176.034 176.640 -0.606 RESID 120 (S): CA 62.728 62.728 61.919 0.809 RESID 120 (S): CB 63.050 63.050 62.732 0.318 RESID 120 (S): H 8.598 8.598 8.059 0.539 RESID 121 (L): N 125.307 125.307 122.699 2.608 RESID 121 (L): HA 4.192 4.192 4.194 -0.002 RESID 121 (L): C 179.621 179.621 179.196 0.425 RESID 121 (L): CA 58.894 58.894 57.814 1.080 RESID 121 (L): CB 41.188 41.188 41.429 -0.242 RESID 121 (L): H 8.250 8.250 8.146 0.104 RESID 122 (W): N 120.444 120.444 119.490 0.954 RESID 122 (W): HA 4.368 4.368 4.380 -0.012 RESID 122 (W): C 176.943 176.943 178.621 -1.678 RESID 122 (W): CA 61.452 61.452 61.591 -0.139 RESID 122 (W): CB 29.823 29.823 29.137 0.686 RESID 122 (W): H 7.873 7.873 7.717 0.156 RESID 123 (C): N 120.188 120.188 119.408 0.780 RESID 123 (C): HA 4.264 4.264 4.201 0.063 RESID 123 (C): C 176.875 176.875 176.891 -0.016 RESID 123 (C): CA 60.573 60.573 63.350 -2.777 RESID 123 (C): CB 25.642 25.642 26.938 -1.296 RESID 123 (C): H 8.271 8.271 8.038 0.233 RESID 124 (C): N 116.760 116.760 119.357 -2.597 RESID 124 (C): HA 3.880 3.880 4.002 -0.122 RESID 124 (C): C 175.810 175.810 176.798 -0.988 RESID 124 (C): CA 65.646 65.646 64.912 0.734 RESID 124 (C): CB 28.069 28.069 27.855 0.214 RESID 124 (C): H 8.208 8.208 7.983 0.225 RESID 125 (I): N 121.167 121.167 121.135 0.032 RESID 125 (I): HA 3.580 3.580 3.744 -0.164 RESID 125 (I): C 179.302 179.302 177.672 1.630 RESID 125 (I): CA 67.663 67.663 65.971 1.692 RESID 125 (I): CB 37.988 37.988 37.477 0.511 RESID 125 (I): H 8.073 8.073 8.126 -0.053 RESID 126 (D): N 124.812 124.812 120.245 4.567 RESID 126 (D): HA 4.622 4.622 4.435 0.187 RESID 126 (D): C 178.091 178.091 179.000 -0.909 RESID 126 (D): CA 58.885 58.885 57.489 1.396 RESID 126 (D): CB 40.408 40.408 40.294 0.114 RESID 126 (D): H 8.778 8.778 7.795 0.983 RESID 127 (L): N 122.531 122.531 119.877 2.654 RESID 127 (L): HA 3.841 3.841 3.776 0.065 RESID 127 (L): C 179.582 179.582 178.925 0.657 RESID 127 (L): CA 58.632 58.632 57.690 0.942 RESID 127 (L): CB 42.680 42.680 41.598 1.082 RESID 127 (L): H 8.888 8.888 7.330 1.558 RESID 128 (I): N 121.311 121.311 119.473 1.838 RESID 128 (I): HA 3.938 3.938 3.679 0.259 RESID 128 (I): C 176.725 176.725 178.196 -1.471 RESID 128 (I): CA 60.922 60.922 65.186 -4.264 RESID 128 (I): CB 38.971 38.971 37.209 1.762 RESID 128 (I): H 7.469 7.469 7.820 -0.351 RESID 129 (N): N 122.727 122.727 117.883 4.844 RESID 129 (N): HA 4.582 4.582 4.485 0.097 RESID 129 (N): C 177.132 177.132 177.350 -0.218 RESID 129 (N): CA 52.982 52.982 56.546 -3.564 RESID 129 (N): CB 38.792 38.792 37.800 0.992 RESID 129 (N): H 8.173 8.173 8.348 -0.175 RESID 130 (I): N 120.527 120.527 122.645 -2.118 RESID 130 (I): HA 4.305 4.305 3.139 1.166 RESID 130 (I): C 175.796 175.796 177.306 -1.510 RESID 130 (I): CA 61.246 61.246 63.505 -2.259 RESID 130 (I): CB 38.797 38.797 36.015 2.782 RESID 130 (I): H 8.096 8.096 7.292 0.804 RESID 131 (D): N 122.165 122.165 121.814 0.351 RESID 131 (D): HA 4.416 4.416 4.132 0.284 RESID 131 (D): C 176.750 176.750 178.519 -1.769 RESID 131 (D): CA 55.955 55.955 58.069 -2.114 RESID 131 (D): CB 41.117 41.117 40.664 0.453 RESID 131 (D): H 8.157 8.157 7.611 0.546 RESID 132 (K): N 119.537 119.537 116.853 2.684 RESID 132 (K): HA 4.373 4.373 4.056 0.317 RESID 132 (K): C 176.405 176.405 178.024 -1.619 RESID 132 (K): CA 55.699 55.699 58.947 -3.248 RESID 132 (K): CB 32.822 32.822 32.363 0.459 RESID 132 (K): H 8.023 8.023 7.620 0.403 RESID 133 (L): N 120.242 120.242 119.309 0.933 RESID 133 (L): HA 4.158 4.158 4.386 -0.228 RESID 133 (L): C 178.449 178.449 179.616 -1.167 RESID 133 (L): CA 57.538 57.538 57.856 -0.318 RESID 133 (L): CB 41.572 41.572 43.178 -1.606 RESID 133 (L): H 8.024 8.024 7.936 0.088 RESID 134 (Q): N 117.985 117.985 117.948 0.037 RESID 134 (Q): HA 4.018 4.018 3.863 0.155 RESID 134 (Q): C 179.500 179.500 177.050 2.450 RESID 134 (Q): CA 58.175 58.175 57.841 0.334 RESID 134 (Q): CB 29.102 29.102 28.338 0.764 RESID 134 (Q): H 8.536 8.536 8.400 0.136 RESID 135 (W): N 115.550 115.550 116.295 -0.745 RESID 135 (W): HA 4.991 4.991 4.949 0.042 RESID 135 (W): C 175.170 175.170 175.280 -0.110 RESID 135 (W): CA 59.426 59.426 55.909 3.517 RESID 135 (W): CB 26.894 26.894 28.430 -1.536 RESID 135 (W): H 7.727 7.727 7.449 0.278 RESID 136 (K): N 119.841 119.841 119.456 0.385 RESID 136 (K): HA 3.830 3.830 4.073 -0.243 RESID 136 (K): C 178.330 178.330 178.468 -0.138 RESID 136 (K): CA 60.194 60.194 59.525 0.669 RESID 136 (K): CB 32.902 32.902 32.244 0.658 RESID 136 (K): H 6.580 6.580 7.777 -1.197 RESID 137 (E): N 115.250 115.250 117.267 -2.017 RESID 137 (E): HA 4.177 4.177 4.135 0.042 RESID 137 (E): C 176.698 176.698 176.947 -0.249 RESID 137 (E): CA 57.766 57.766 58.265 -0.499 RESID 137 (E): CB 29.221 29.221 29.241 -0.020 RESID 137 (E): H 8.549 8.549 8.777 -0.228 RESID 138 (N): N 116.578 116.578 115.797 0.781 RESID 138 (N): HA 4.943 4.943 4.795 0.148 RESID 138 (N): C 173.448 173.448 174.144 -0.696 RESID 138 (N): CA 52.681 52.681 53.434 -0.753 RESID 138 (N): CB 40.833 40.833 39.460 1.373 RESID 138 (N): H 8.337 8.337 7.615 0.722 RESID 139 (I): N 120.835 120.835 120.265 0.570 RESID 139 (I): HA 4.339 4.339 4.296 0.043 RESID 139 (I): C 175.219 175.219 175.286 -0.067 RESID 139 (I): CA 60.867 60.867 60.535 0.332 RESID 139 (I): CB 40.270 40.270 40.236 0.034 RESID 139 (I): H 7.138 7.138 7.311 -0.173 RESID 140 (M): N 123.319 123.319 121.933 1.386 RESID 140 (M): HA 4.324 4.324 4.508 -0.184 RESID 140 (M): C 177.931 177.931 177.205 0.726 RESID 140 (M): CA 58.511 58.511 55.094 3.417 RESID 140 (M): CB 65.156 65.156 64.113 1.043 RESID 140 (M): H 8.714 8.714 8.691 0.023 RESID 141 (L): N 120.610 120.610 123.808 -3.198 RESID 141 (L): HA 4.047 4.047 4.065 -0.018 RESID 141 (L): C 177.281 177.281 178.958 -1.677 RESID 141 (L): CA 58.362 58.362 58.185 0.177 RESID 141 (L): H 8.333 8.333 8.914 -0.581 RESID 142 (D): N 121.268 121.268 121.528 -0.260 RESID 142 (D): HA 4.415 4.415 4.432 -0.017 RESID 142 (D): C 175.916 175.916 178.511 -2.595 RESID 142 (D): CA 54.678 54.678 57.404 -2.725 RESID 142 (D): CB 68.329 68.329 68.387 -0.058 RESID 142 (D): H 8.199 8.199 8.300 -0.101 RESID 143 (L): N 120.218 120.218 122.185 -1.967 RESID 143 (L): HA 4.108 4.108 4.081 0.027 RESID 143 (L): C 176.205 176.205 178.966 -2.761 RESID 143 (L): CA 57.314 57.314 58.004 -0.690 RESID 143 (L): CB 39.700 39.700 41.648 -1.948 RESID 143 (L): H 7.858 7.858 8.097 -0.239 RESID 144 (I): N 121.582 121.582 124.426 -2.844 RESID 144 (I): HA 4.083 4.083 3.708 0.375 RESID 144 (I): C 177.130 177.130 177.508 -0.378 RESID 144 (I): CA 60.697 60.697 66.790 -6.093 RESID 144 (I): CB 38.565 38.565 37.629 0.936 RESID 144 (I): H 7.948 7.948 8.084 -0.136 RESID 145 (E): N 120.974 120.974 121.598 -0.624 RESID 145 (E): HA 4.049 4.049 4.131 -0.082 RESID 145 (E): C 179.664 179.664 178.394 1.270 RESID 145 (E): CA 59.673 59.673 59.827 -0.154 RESID 145 (E): CB 29.521 29.521 29.903 -0.382 RESID 145 (E): H 7.869 7.869 7.876 -0.007 RESID 146 (Q): N 118.520 118.520 120.396 -1.876 RESID 146 (Q): HA 4.034 4.034 4.027 0.007 RESID 146 (Q): C 178.820 178.820 178.410 0.410 RESID 146 (Q): CA 58.720 58.720 59.122 -0.402 RESID 146 (Q): CB 29.312 29.312 28.705 0.607 RESID 146 (Q): H 8.407 8.407 7.545 0.862 RESID 147 (G): N 108.998 108.998 110.112 -1.114 RESID 147 (G): HA 3.471 3.471 3.785 -0.314 RESID 147 (G): C 175.794 175.794 176.345 -0.551 RESID 147 (G): CA 47.525 47.525 48.177 -0.652 RESID 147 (G): CB 41.801 41.801 41.446 0.355 RESID 147 (G): H 8.059 8.059 7.651 0.408 RESID 148 (D): N 124.022 124.022 118.697 5.325 RESID 148 (D): HA 4.342 4.342 4.146 0.196 RESID 148 (D): C 175.607 175.607 178.536 -2.929 RESID 148 (D): CA 57.252 57.252 57.419 -0.167 RESID 148 (D): CB 39.918 39.918 40.401 -0.483 RESID 148 (D): H 8.522 8.522 8.587 -0.065 RESID 149 (E): N 121.333 121.333 119.995 1.338 RESID 149 (E): HA 4.008 4.008 3.955 0.053 RESID 149 (E): C 175.652 175.652 178.735 -3.083 RESID 149 (E): CA 59.394 59.394 59.637 -0.243 RESID 149 (E): CB 32.048 32.048 32.250 -0.202 RESID 149 (E): H 7.768 7.768 8.125 -0.357 RESID 150 (L): N 120.820 120.820 119.185 1.635 RESID 150 (L): HA 3.718 3.718 4.057 -0.339 RESID 150 (L): C 179.476 179.476 179.434 0.042 RESID 150 (L): CA 57.656 57.656 57.955 -0.299 RESID 150 (L): CB 28.936 28.936 29.621 -0.685 RESID 150 (L): H 8.113 8.113 7.302 0.811 RESID 151 (Q): N 118.698 118.698 119.318 -0.620 RESID 151 (Q): HA 3.990 3.990 3.573 0.417 RESID 151 (Q): C 178.418 178.418 177.358 1.060 RESID 151 (Q): CA 58.570 58.570 59.810 -1.240 RESID 151 (Q): CB 38.409 38.409 37.455 0.954 RESID 151 (Q): H 8.282 8.282 7.456 0.826 RESID 152 (E): N 120.750 120.750 120.074 0.676 RESID 152 (E): HA 4.035 4.035 3.969 0.066 RESID 152 (E): C 178.916 178.916 178.902 0.014 RESID 152 (E): CA 59.223 59.223 59.406 -0.183 RESID 152 (E): CB 29.322 29.322 29.220 0.102 RESID 152 (E): H 7.499 7.499 8.229 -0.730 RESID 153 (V): N 120.317 120.317 120.802 -0.485 RESID 153 (V): HA 3.695 3.695 3.793 -0.098 RESID 153 (V): C 178.846 178.846 178.351 0.495 RESID 153 (V): CA 65.832 65.832 66.301 -0.469 RESID 153 (V): CB 31.921 31.921 31.836 0.085 RESID 153 (V): H 7.763 7.763 8.551 -0.788 RESID 154 (L): N 121.374 121.374 119.977 1.397 RESID 154 (L): HA 3.917 3.917 4.003 -0.086 RESID 154 (L): C 178.836 178.836 178.737 0.099 RESID 154 (L): CA 57.439 57.439 58.613 -1.174 RESID 154 (L): CB 41.797 41.797 40.975 0.822 RESID 154 (L): H 7.731 7.731 8.046 -0.315 RESID 155 (A): N 121.695 121.695 123.735 -2.040 RESID 155 (A): HA 4.145 4.145 3.820 0.325 RESID 155 (A): C 179.502 179.502 179.945 -0.443 RESID 155 (A): CA 54.175 54.175 55.422 -1.247 RESID 155 (A): CB 18.499 18.499 18.730 -0.231 RESID 155 (A): H 7.896 7.896 7.817 0.079 RESID 156 (M): N 117.652 117.652 118.169 -0.517 RESID 156 (M): HA 4.228 4.228 3.928 0.300 RESID 156 (M): C 177.366 177.366 178.576 -1.210 RESID 156 (M): CA 57.306 57.306 59.458 -2.152 RESID 156 (M): CB 32.373 32.373 32.620 -0.246 RESID 156 (M): H 7.778 7.778 8.381 -0.603 RESID 157 (N): N 117.853 117.853 117.622 0.231 RESID 157 (N): HA 4.588 4.588 4.190 0.398 RESID 157 (N): C 175.211 175.211 177.525 -2.314 RESID 157 (N): CA 54.068 54.068 57.405 -3.337 RESID 157 (N): CB 39.125 39.125 38.339 0.786 RESID 157 (N): H 8.009 8.009 8.273 -0.264 RESID 158 (N): N 117.684 117.684 117.105 0.579 RESID 158 (N): HA 4.612 4.612 4.315 0.297 RESID 158 (N): C 174.669 174.669 177.040 -2.371 RESID 158 (N): CA 53.554 53.554 56.065 -2.511 RESID 158 (N): CB 39.343 39.343 38.022 1.321 RESID 158 (N): H 7.951 7.951 8.715 -0.764 RESID 159 (N): N 119.399 119.399 117.712 1.687 RESID 159 (N): HA 4.583 4.583 4.354 0.229 RESID 159 (N): C 175.563 175.563 177.392 -1.829 RESID 159 (N): CA 53.901 53.901 56.859 -2.958 RESID 159 (N): CB 38.425 38.425 38.147 0.279 RESID 159 (N): H 8.319 8.319 7.613 0.706 RESID 160 (S): N 115.453 115.453 117.594 -2.141 RESID 160 (S): HA 4.324 4.324 4.025 0.299 RESID 160 (S): C 174.952 174.952 176.761 -1.809 RESID 160 (S): CA 58.851 58.851 61.140 -2.289 RESID 160 (S): CB 63.704 63.704 62.790 0.914 RESID 160 (S): H 8.297 8.297 7.411 0.886 RESID 161 (G): N 110.851 110.851 106.582 4.269 RESID 161 (G): HA 4.146 4.146 4.045 0.101 RESID 161 (G): C 173.974 173.974 177.691 -3.717 RESID 161 (G): CA 45.348 45.348 48.103 -2.756 RESID 161 (G): CB 42.245 42.245 41.714 0.531 RESID 161 (G): H 8.328 8.328 8.013 0.315 RESID 162 (E): N 120.859 120.859 118.098 2.761 RESID 162 (E): HA 4.211 4.211 4.191 0.020 RESID 162 (E): C 177.522 177.522 177.299 0.223 RESID 162 (E): CA 56.065 56.065 58.872 -2.807 RESID 162 (E): CB 29.852 29.852 28.840 1.012 RESID 162 (E): H 8.244 8.244 7.988 0.256 RESID 163 (L): N 124.226 124.226 118.128 6.098 RESID 163 (L): HA 3.889 3.889 4.273 -0.384 RESID 163 (L): C 178.043 178.043 176.996 1.047 RESID 163 (L): CA 57.163 57.163 54.653 2.510 RESID 163 (L): CB 41.840 41.840 42.188 -0.348 RESID 163 (L): H 8.337 8.337 7.700 0.637 RESID 164 (D): N 116.994 116.994 119.196 -2.202 RESID 164 (D): HA 4.327 4.327 4.268 0.059 RESID 164 (D): C 176.423 176.423 176.814 -0.391 RESID 164 (D): CA 55.427 55.427 54.748 0.679 RESID 164 (D): H 8.188 8.188 7.878 0.310 RESID 165 (D): N 118.967 118.967 118.509 0.458 RESID 165 (D): HA 4.443 4.443 4.502 -0.059 RESID 165 (D): C 175.654 175.654 176.277 -0.623 RESID 165 (D): CA 54.707 54.707 54.982 -0.275 RESID 165 (D): CB 40.973 40.973 41.155 -0.182 RESID 165 (D): H 7.701 7.701 7.832 -0.131 RESID 166 (I): N 122.002 122.002 119.822 2.180 RESID 166 (I): HA 4.049 4.049 3.970 0.079 RESID 166 (I): C 175.180 175.180 175.126 0.054 RESID 166 (I): CA 60.396 60.396 59.787 0.609 RESID 166 (I): CB 39.185 39.185 37.487 1.698 RESID 166 (I): H 7.388 7.388 7.324 0.064 N HA C CA CB H RESID 3 (S): 1.340 -0.134 -0.237 -0.723 0.053 -0.469 RESID 4 (N): 3.738 -0.158 -0.987 -0.292 0.388 0.289 RESID 5 (A): -0.578 -0.396 -0.420 0.776 -0.562 1.376 RESID 6 (A): -3.373 -0.208 1.026 0.266 -0.166 0.397 RESID 7 (R): 1.609 -0.254 0.960 -0.156 -0.827 -0.368 RESID 8 (V): 3.679 -0.418 -0.222 0.583 -0.322 0.113 RESID 9 (V): -0.275 -0.279 -0.511 0.927 0.835 0.763 RESID 10 (A): 0.777 -0.105 -2.582 0.057 -0.670 -0.302 RESID 11 (T): 0.747 -0.113 -0.889 -1.192 -0.357 -0.281 RESID 12 (A): 1.518 -0.034 0.112 0.796 0.600 0.206 RESID 13 (K): 0.279 -0.129 1.772 -0.201 -0.046 0.280 RESID 14 (D): 2.533 -0.054 1.127 0.642 -0.469 -0.177 RESID 15 (F): 1.426 0.119 0.537 0.769 -1.440 0.278 RESID 16 (D): 1.910 -0.427 0.679 0.690 1.232 0.447 RESID 17 (K): -1.867 -0.064 0.629 -0.109 -0.082 0.131 RESID 18 (V): -6.628 0.445 0.487 -1.991 -0.987 -0.122 RESID 19 (G): 1.397 ----- 0.368 0.443 ----- 0.070 RESID 20 (L): 2.194 0.320 0.955 -0.498 0.195 -0.277 RESID 21 (G): -1.695 ----- 0.289 -0.059 ----- 0.069 RESID 22 (I): -0.801 0.207 -1.512 -3.520 -1.985 0.334 RESID 23 (I): 0.514 -0.108 -0.044 1.959 0.113 -0.584 RESID 24 (G): -4.530 ----- -0.680 0.963 ----- -0.377 RESID 25 (Y): 0.108 -0.015 -1.101 0.239 0.210 -0.292 RESID 26 (Y): 0.133 -0.064 0.654 1.944 -0.705 0.045 RESID 27 (L): -1.020 0.536 0.135 0.222 1.577 0.389 RESID 28 (Q): 1.104 -0.167 -0.968 1.599 0.404 -0.263 RESID 29 (L): 0.898 -0.160 1.679 0.917 0.630 0.602 RESID 30 (Y): -0.444 0.167 -1.449 -1.913 1.273 -0.075 RESID 31 (A): 0.658 -0.308 -0.465 0.579 -0.108 0.300 RESID 32 (V): -1.825 -0.195 -0.990 0.711 0.272 0.358 RESID 33 (E): -0.918 -0.154 0.929 0.010 -0.736 -0.178 RESID 34 (L): 0.569 -0.232 0.866 -0.092 0.729 1.117 RESID 35 (I): 2.317 0.066 -0.196 0.119 1.224 0.672 RESID 36 (L): -3.589 -0.051 0.027 -1.250 -1.165 0.431 RESID 37 (S): 3.149 -0.046 -1.084 0.510 0.122 -0.319 RESID 38 (E): 1.413 0.029 -0.411 -0.639 0.491 -0.368 RESID 39 (E): 4.070 -0.108 0.400 0.020 -0.111 -0.063 RESID 40 (D): 0.111 -0.110 -0.377 -1.040 -1.084 0.239 RESID 41 (R): -3.251 -0.209 0.295 -0.594 -1.078 -1.074 RESID 42 (S): 0.610 -0.160 -0.183 0.141 0.184 0.071 RESID 43 (Q): 0.889 0.070 0.491 -0.787 -0.656 0.132 RESID 44 (E): 0.573 -0.089 0.651 1.171 -0.454 0.907 RESID 45 (M): 2.066 0.279 -0.568 -2.234 -0.257 -0.332 RESID 46 (T): 3.599 -0.310 0.241 -0.075 -0.208 -0.406 RESID 47 (A): 0.874 -0.154 0.266 0.411 -0.593 0.376 RESID 48 (L): 1.251 0.117 -0.543 0.118 -0.461 -0.340 RESID 49 (A): 0.371 -0.060 -0.677 0.679 -1.190 0.117 RESID 50 (T): -1.614 -0.095 -0.444 -0.782 0.268 0.187 RESID 51 (E): 1.078 0.196 1.080 0.118 -0.171 -0.097 RESID 52 (L): 2.472 -0.131 -0.172 0.297 0.258 1.108 RESID 53 (L): -0.145 0.160 0.978 0.392 0.258 0.802 RESID 54 (D): 1.641 -0.029 0.464 0.121 0.218 0.041 RESID 55 (T): 3.424 -0.180 0.229 0.402 0.098 0.783 RESID 56 (I): 2.527 -0.060 -0.196 -0.123 0.902 0.262 RESID 57 (E): 0.493 0.038 0.126 -0.525 -0.211 -0.051 RESID 58 (A): -0.476 -0.114 0.421 0.123 -0.560 -0.265 RESID 59 (F): 1.545 -0.040 -0.101 0.028 -0.301 -0.668 RESID 60 (K): -2.196 -0.171 1.274 0.653 -0.086 -0.664 RESID 61 (K): 0.918 -0.046 0.052 -0.502 0.323 -0.326 RESID 62 (E): 4.687 -0.114 1.146 0.169 -0.216 0.332 RESID 63 (I): 1.296 -0.486 0.751 1.113 -2.413 0.385 RESID 64 (G): -1.402 ----- 0.246 -0.975 ----- -0.556 RESID 65 (G): 1.081 ----- -0.530 0.440 ----- -0.433 RESID 66 (E): 2.030 0.073 0.166 -1.640 0.168 -0.546 RESID 67 (S): 5.504 -0.281 -0.556 -1.094 -0.035 -0.036 RESID 68 (E): 0.124 0.066 -1.650 -2.304 0.575 -0.602 RESID 69 (A): 3.470 -0.173 -0.681 -2.028 1.156 -0.052 RESID 70 (E): 3.444 0.115 2.190 -1.502 0.205 0.688 RESID 71 (D): 1.989 0.059 -0.396 -2.106 -0.412 0.685 RESID 72 (S): 3.567 -0.363 1.295 1.139 0.491 0.302 RESID 73 (D): -2.907 -0.175 0.575 0.305 1.069 -0.460 RESID 74 (K): 3.499 -0.285 -1.037 -0.781 -1.373 0.748 RESID 75 (S): 0.837 -0.077 -0.367 -0.883 -0.066 0.168 RESID 76 (L): 0.539 -0.020 0.670 -0.553 -0.163 0.230 RESID 77 (H): 1.820 0.202 0.833 -1.350 0.619 -0.264 RESID 78 (V): 1.524 -0.014 0.220 -0.352 -0.155 0.354 RESID 79 (M): 0.643 -0.073 2.797 0.058 1.893 0.440 RESID 80 (N): 0.003 -0.334 1.087 0.313 1.236 -0.087 RESID 81 (T): -0.825 -0.049 -1.173 0.005 0.456 0.116 RESID 82 (L): -1.768 -0.027 -1.724 -1.619 0.808 -0.006 RESID 83 (I): 0.850 -0.158 -1.351 -0.940 -0.269 0.226 RESID 84 (H): 0.344 0.108 -0.034 -0.545 0.932 -1.455 RESID 85 (D): 2.885 -0.216 -0.926 0.107 0.176 0.487 RESID 86 (Q): -4.136 -0.031 0.714 -0.891 0.302 0.226 RESID 87 (E): 1.366 0.351 0.026 -0.635 0.146 0.192 RESID 88 (K): -0.210 -0.300 -1.489 0.577 0.017 -0.794 RESID 89 (A): 0.379 -0.307 -1.431 0.845 0.765 0.487 RESID 90 (K): -1.279 1.249 -0.789 -0.091 1.225 -1.003 RESID 91 (I): -1.421 -0.211 0.465 -1.222 -0.327 -0.135 RESID 92 (Y): 1.520 0.001 0.238 0.033 0.898 0.889 RESID 93 (M): -2.180 -0.073 2.402 -0.686 -1.432 -0.284 RESID 94 (L): 4.639 -0.050 -0.450 0.090 0.704 0.307 RESID 95 (N): 2.982 -0.154 0.654 0.310 ----- 0.803 RESID 96 (F): 1.402 0.163 1.037 0.247 ----- 0.108 RESID 97 (T): 0.457 -0.447 -0.608 1.066 -0.130 -0.508 RESID 98 (M): -0.808 -0.105 -0.627 0.849 0.552 0.174 RESID 99 (S): -1.704 -0.069 -0.521 0.671 -0.235 -0.498 RESID 100 (L): 2.327 -0.024 -0.568 0.669 0.280 -0.426 RESID 101 (Y): 1.276 -0.040 -0.701 0.631 2.646 0.172 RESID 102 (N): 1.958 -0.080 1.229 -0.186 ----- -0.151 RESID 103 (E): -0.302 0.035 0.041 -0.067 -0.152 -0.280 RESID 104 (K): 1.536 -0.005 -0.357 -1.377 -2.903 0.809 RESID 105 (L): 2.354 -0.052 1.610 0.305 1.161 0.677 RESID 106 (K): -0.210 0.236 -0.888 0.375 -0.256 -0.599 RESID 107 (Q): 2.797 -0.067 -0.338 0.250 -1.303 0.043 RESID 108 (L): 2.234 -0.668 0.655 0.813 0.387 1.114 RESID 109 (K): 2.065 0.079 0.735 -0.000 -0.097 -0.537 RESID 110 (D): 3.669 -0.369 2.144 1.464 -0.780 0.105 RESID 111 (G): 3.922 ----- ----- -2.378 ----- 1.127 RESID 112 (P): ----- 0.555 -0.708 -1.595 2.959 ----- RESID 113 (W): -1.337 -0.157 -0.529 1.364 -4.086 -0.183 RESID 114 (D): 2.740 0.206 0.574 -0.658 1.059 -1.174 RESID 115 (V): -1.791 0.066 -0.328 -0.422 -0.374 -0.290 RESID 116 (M): 1.224 0.121 0.907 -1.380 -1.789 -0.308 RESID 117 (L): 5.220 0.022 0.121 0.531 -1.202 -0.877 RESID 118 (K): -0.930 -0.132 -0.878 0.409 0.046 -0.267 RESID 119 (R): -0.139 -0.091 0.997 0.109 -0.339 0.314 RESID 120 (S): 0.604 0.077 -0.606 0.809 0.318 0.539 RESID 121 (L): 2.608 -0.002 0.425 1.080 -0.242 0.104 RESID 122 (W): 0.954 -0.012 -1.678 -0.139 0.686 0.156 RESID 123 (C): 0.780 0.063 -0.016 -2.777 -1.296 0.233 RESID 124 (C): -2.597 -0.122 -0.988 0.734 0.214 0.225 RESID 125 (I): 0.032 -0.164 1.630 1.692 0.511 -0.053 RESID 126 (D): 4.567 0.187 -0.909 1.396 0.114 0.983 RESID 127 (L): 2.654 0.065 0.657 0.942 1.082 1.558 RESID 128 (I): 1.838 0.259 -1.471 -4.264 1.762 -0.351 RESID 129 (N): 4.844 0.097 -0.218 -3.564 0.992 -0.175 RESID 130 (I): -2.118 1.166 -1.510 -2.259 2.782 0.804 RESID 131 (D): 0.351 0.284 -1.769 -2.114 0.453 0.546 RESID 132 (K): 2.684 0.317 -1.619 -3.248 0.459 0.403 RESID 133 (L): 0.933 -0.228 -1.167 -0.318 -1.606 0.088 RESID 134 (Q): 0.037 0.155 2.450 0.334 0.764 0.136 RESID 135 (W): -0.745 0.042 -0.110 3.517 -1.536 0.278 RESID 136 (K): 0.385 -0.243 -0.138 0.669 0.658 -1.197 RESID 137 (E): -2.017 0.042 -0.249 -0.499 -0.020 -0.228 RESID 138 (N): 0.781 0.148 -0.696 -0.753 1.373 0.722 RESID 139 (I): 0.570 0.043 -0.067 0.332 0.034 -0.173 RESID 140 (M): 1.386 -0.184 0.726 3.417 1.043 0.023 RESID 141 (L): -3.198 -0.018 -1.677 0.177 ----- -0.581 RESID 142 (D): -0.260 -0.017 -2.595 -2.725 -0.058 -0.101 RESID 143 (L): -1.967 0.027 -2.761 -0.690 -1.948 -0.239 RESID 144 (I): -2.844 0.375 -0.378 -6.093 0.936 -0.136 RESID 145 (E): -0.624 -0.082 1.270 -0.154 -0.382 -0.007 RESID 146 (Q): -1.876 0.007 0.410 -0.402 0.607 0.862 RESID 147 (G): -1.114 -0.314 -0.551 -0.652 0.355 0.408 RESID 148 (D): 5.325 0.196 -2.929 -0.167 -0.483 -0.065 RESID 149 (E): 1.338 0.053 -3.083 -0.243 -0.202 -0.357 RESID 150 (L): 1.635 -0.339 0.042 -0.299 -0.685 0.811 RESID 151 (Q): -0.620 0.417 1.060 -1.240 0.954 0.826 RESID 152 (E): 0.676 0.066 0.014 -0.183 0.102 -0.730 RESID 153 (V): -0.485 -0.098 0.495 -0.469 0.085 -0.788 RESID 154 (L): 1.397 -0.086 0.099 -1.174 0.822 -0.315 RESID 155 (A): -2.040 0.325 -0.443 -1.247 -0.231 0.079 RESID 156 (M): -0.517 0.300 -1.210 -2.152 -0.246 -0.603 RESID 157 (N): 0.231 0.398 -2.314 -3.337 0.786 -0.264 RESID 158 (N): 0.579 0.297 -2.371 -2.511 1.321 -0.764 RESID 159 (N): 1.687 0.229 -1.829 -2.958 0.279 0.706 RESID 160 (S): -2.141 0.299 -1.809 -2.289 0.914 0.886 RESID 161 (G): 4.269 0.101 -3.717 -2.756 0.531 0.315 RESID 162 (E): 2.761 0.020 0.223 -2.807 1.012 0.256 RESID 163 (L): 6.098 -0.384 1.047 2.510 -0.348 0.637 RESID 164 (D): -2.202 0.059 -0.391 0.679 ----- 0.310 RESID 165 (D): 0.458 -0.059 -0.623 -0.275 -0.182 -0.131 RESID 166 (I): 2.180 0.079 0.054 0.609 1.698 0.064 DATA CS_STAT_INFO N RMS: 2.212 ppm Count: 195 Average Difference: -0.593 +/- 2.136 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 206 Average Difference: -0.001 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 194 Average Difference: 0.064 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 199 Average Difference: 0.180 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 177 Average Difference: -0.097 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 196 Average Difference: -0.084 +/- 0.506 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 126.241 -3.796 RESID 2 (A): HA 4.045 4.045 4.034 0.011 RESID 2 (A): C 179.992 179.992 178.678 1.314 RESID 2 (A): CA 55.140 55.140 54.989 0.151 RESID 2 (A): CB 18.482 18.482 18.545 -0.063 RESID 2 (A): H 8.545 8.545 8.837 -0.292 RESID 3 (S): N 115.544 115.544 113.165 2.379 RESID 3 (S): HA 4.030 4.030 4.098 -0.068 RESID 3 (S): C 176.584 176.584 176.464 0.120 RESID 3 (S): CA 60.748 60.748 61.167 -0.419 RESID 3 (S): CB 62.416 62.416 62.390 0.026 RESID 3 (S): H 8.009 8.009 8.335 -0.326 RESID 4 (N): N 123.103 123.103 120.069 3.034 RESID 4 (N): HA 4.318 4.318 4.402 -0.084 RESID 4 (N): C 176.215 176.215 176.754 -0.539 RESID 4 (N): CA 55.580 55.580 56.027 -0.447 RESID 4 (N): CB 38.154 38.154 38.517 -0.363 RESID 4 (N): H 7.965 7.965 7.737 0.228 RESID 5 (A): N 122.314 122.314 122.739 -0.425 RESID 5 (A): HA 3.560 3.560 3.792 -0.232 RESID 5 (A): C 178.543 178.543 178.806 -0.263 RESID 5 (A): CA 55.774 55.774 54.823 0.951 RESID 5 (A): CB 17.638 17.638 18.220 -0.582 RESID 5 (A): H 8.721 8.721 7.496 1.225 RESID 6 (A): N 117.886 117.886 121.258 -3.372 RESID 6 (A): HA 3.784 3.784 3.935 -0.151 RESID 6 (A): C 180.378 180.378 179.330 1.048 RESID 6 (A): CA 55.240 55.240 55.029 0.211 RESID 6 (A): CB 17.890 17.890 17.994 -0.104 RESID 6 (A): H 7.891 7.891 7.438 0.453 RESID 7 (R): N 120.992 120.992 119.256 1.736 RESID 7 (R): HA 3.770 3.770 4.015 -0.245 RESID 7 (R): C 179.531 179.531 178.548 0.983 RESID 7 (R): CA 59.249 59.249 59.299 -0.050 RESID 7 (R): CB 29.546 29.546 30.289 -0.743 RESID 7 (R): H 7.503 7.503 7.735 -0.232 RESID 8 (V): N 123.707 123.707 120.150 3.557 RESID 8 (V): HA 3.285 3.285 3.677 -0.392 RESID 8 (V): C 177.740 177.740 177.918 -0.178 RESID 8 (V): CA 67.839 67.839 66.662 1.177 RESID 8 (V): CB 31.516 31.516 31.691 -0.174 RESID 8 (V): H 8.176 8.176 7.793 0.383 RESID 9 (V): N 119.893 119.893 119.921 -0.028 RESID 9 (V): HA 3.286 3.286 3.571 -0.285 RESID 9 (V): C 177.535 177.535 178.037 -0.502 RESID 9 (V): CA 67.549 67.549 66.375 1.174 RESID 9 (V): CB 31.683 31.683 30.799 0.885 RESID 9 (V): H 8.329 8.329 7.566 0.763 RESID 10 (A): N 122.541 122.541 121.971 0.570 RESID 10 (A): HA 3.971 3.971 4.079 -0.108 RESID 10 (A): C 177.093 177.093 179.754 -2.661 RESID 10 (A): CA 55.448 55.448 55.496 -0.048 RESID 10 (A): CB 17.791 17.791 18.422 -0.631 RESID 10 (A): H 7.802 7.802 8.224 -0.422 RESID 11 (T): N 116.946 116.946 115.962 0.984 RESID 11 (T): HA 3.821 3.821 3.997 -0.176 RESID 11 (T): C 175.702 175.702 176.673 -0.971 RESID 11 (T): CA 66.531 66.531 66.575 -0.044 RESID 11 (T): CB 68.493 68.493 68.398 0.095 RESID 11 (T): H 8.187 8.187 8.554 -0.367 RESID 12 (A): N 125.357 125.357 124.253 1.104 RESID 12 (A): HA 4.003 4.003 4.051 -0.048 RESID 12 (A): C 179.401 179.401 179.347 0.054 RESID 12 (A): CA 56.083 56.083 55.314 0.769 RESID 12 (A): CB 18.855 18.855 18.227 0.628 RESID 12 (A): H 8.641 8.641 8.294 0.347 RESID 13 (K): N 117.246 117.246 117.420 -0.174 RESID 13 (K): HA 3.964 3.964 4.007 -0.043 RESID 13 (K): C 180.132 180.132 178.351 1.781 RESID 13 (K): CA 58.991 58.991 59.536 -0.545 RESID 13 (K): CB 32.014 32.014 32.052 -0.038 RESID 13 (K): H 7.961 7.961 7.634 0.327 RESID 14 (D): N 122.162 122.162 119.643 2.519 RESID 14 (D): HA 4.355 4.355 4.403 -0.048 RESID 14 (D): C 179.394 179.394 178.298 1.096 RESID 14 (D): CA 57.524 57.524 56.882 0.642 RESID 14 (D): CB 39.984 39.984 40.413 -0.428 RESID 14 (D): H 7.702 7.702 7.717 -0.015 RESID 15 (F): N 119.552 119.552 117.857 1.695 RESID 15 (F): HA 4.307 4.307 4.212 0.095 RESID 15 (F): C 178.383 178.383 177.880 0.503 RESID 15 (F): CA 62.313 62.313 61.353 0.960 RESID 15 (F): CB 37.340 37.340 38.796 -1.456 RESID 15 (F): H 7.970 7.970 7.612 0.358 RESID 16 (D): N 121.464 121.464 119.638 1.826 RESID 16 (D): HA 4.016 4.016 4.426 -0.410 RESID 16 (D): C 179.923 179.923 179.226 0.697 RESID 16 (D): CA 58.030 58.030 57.146 0.884 RESID 16 (D): CB 41.407 41.407 40.644 0.763 RESID 16 (D): H 8.259 8.259 7.772 0.487 RESID 17 (K): N 118.806 118.806 120.144 -1.338 RESID 17 (K): HA 4.047 4.047 4.120 -0.073 RESID 17 (K): C 178.432 178.432 177.800 0.632 RESID 17 (K): CA 59.018 59.018 59.045 -0.027 RESID 17 (K): CB 32.592 32.592 32.620 -0.028 RESID 17 (K): H 7.842 7.842 7.600 0.242 RESID 18 (V): N 110.416 110.416 117.136 -6.720 RESID 18 (V): HA 4.523 4.523 4.078 0.445 RESID 18 (V): C 176.089 176.089 175.714 0.375 RESID 18 (V): CA 60.797 60.797 62.894 -2.097 RESID 18 (V): CB 31.194 31.194 32.278 -1.084 RESID 18 (V): H 7.198 7.198 7.317 -0.119 RESID 19 (G): N 109.008 109.008 107.503 1.505 RESID 19 (G): C 175.070 175.070 174.680 0.390 RESID 19 (G): CA 45.842 45.842 45.401 0.441 RESID 19 (G): H 7.731 7.731 7.635 0.096 RESID 20 (L): N 125.244 125.244 123.129 2.115 RESID 20 (L): HA 4.938 4.938 4.610 0.328 RESID 20 (L): C 177.890 177.890 176.960 0.930 RESID 20 (L): CA 52.674 52.674 53.237 -0.563 RESID 20 (L): CB 40.239 40.239 40.009 0.230 RESID 20 (L): H 8.102 8.102 8.212 -0.110 RESID 21 (G): N 108.031 108.031 109.958 -1.927 RESID 21 (G): C 176.174 176.174 175.883 0.291 RESID 21 (G): CA 47.352 47.352 47.410 -0.058 RESID 21 (G): H 8.046 8.046 8.027 0.019 RESID 22 (I): N 121.173 121.173 121.897 -0.724 RESID 22 (I): HA 3.944 3.944 3.711 0.233 RESID 22 (I): C 176.119 176.119 177.679 -1.560 RESID 22 (I): CA 61.179 61.179 64.725 -3.546 RESID 22 (I): CB 35.934 35.934 37.822 -1.888 RESID 22 (I): H 8.395 8.395 8.107 0.288 RESID 23 (I): N 120.647 120.647 120.058 0.589 RESID 23 (I): HA 3.713 3.713 3.819 -0.106 RESID 23 (I): C 178.458 178.458 178.628 -0.170 RESID 23 (I): CA 64.266 64.266 62.468 1.798 RESID 23 (I): CB 36.272 36.272 36.195 0.077 RESID 23 (I): H 6.824 6.824 7.321 -0.497 RESID 24 (G): N 103.326 103.326 107.828 -4.502 RESID 24 (G): C 174.914 174.914 175.603 -0.689 RESID 24 (G): CA 47.998 47.998 47.037 0.961 RESID 24 (G): H 7.412 7.412 7.912 -0.500 RESID 25 (Y): N 124.188 124.188 124.070 0.118 RESID 25 (Y): HA 3.734 3.734 3.761 -0.027 RESID 25 (Y): C 176.055 176.055 177.202 -1.147 RESID 25 (Y): CA 60.962 60.962 60.700 0.262 RESID 25 (Y): CB 37.888 37.888 37.713 0.175 RESID 25 (Y): H 7.861 7.861 8.201 -0.340 RESID 26 (Y): N 117.390 117.390 117.330 0.060 RESID 26 (Y): HA 3.881 3.881 3.927 -0.046 RESID 26 (Y): C 178.653 178.653 177.929 0.724 RESID 26 (Y): CA 64.270 64.270 62.427 1.843 RESID 26 (Y): CB 37.453 37.453 38.166 -0.713 RESID 26 (Y): H 7.594 7.594 7.563 0.031 RESID 27 (L): N 118.536 118.536 119.482 -0.946 RESID 27 (L): HA 4.277 4.277 3.783 0.494 RESID 27 (L): C 179.025 179.025 178.935 0.090 RESID 27 (L): CA 58.382 58.382 58.190 0.192 RESID 27 (L): CB 42.595 42.595 41.000 1.595 RESID 27 (L): H 8.226 8.226 7.801 0.425 RESID 28 (Q): N 119.110 119.110 117.917 1.193 RESID 28 (Q): HA 3.665 3.665 3.808 -0.143 RESID 28 (Q): C 177.406 177.406 178.355 -0.949 RESID 28 (Q): CA 60.626 60.626 58.987 1.639 RESID 28 (Q): CB 28.959 28.959 28.524 0.435 RESID 28 (Q): H 8.007 8.007 8.192 -0.185 RESID 29 (L): N 121.623 121.623 120.848 0.775 RESID 29 (L): HA 3.718 3.718 3.862 -0.144 RESID 29 (L): C 179.706 179.706 178.077 1.629 RESID 29 (L): CA 58.382 58.382 57.483 0.899 RESID 29 (L): CB 42.114 42.114 41.450 0.664 RESID 29 (L): H 7.938 7.938 7.233 0.705 RESID 30 (Y): N 120.084 120.084 120.387 -0.303 RESID 30 (Y): HA 4.132 4.132 3.869 0.263 RESID 30 (Y): C 175.611 175.611 176.974 -1.363 RESID 30 (Y): CA 58.951 58.951 59.956 -1.005 RESID 30 (Y): CB 39.302 39.302 37.818 1.484 RESID 30 (Y): H 7.974 7.974 8.133 -0.159 RESID 31 (A): N 121.802 121.802 120.972 0.830 RESID 31 (A): HA 3.343 3.343 3.504 -0.161 RESID 31 (A): C 178.911 178.911 178.975 -0.064 RESID 31 (A): CA 55.429 55.429 54.836 0.593 RESID 31 (A): CB 17.895 17.895 18.151 -0.256 RESID 31 (A): H 8.504 8.504 8.144 0.360 RESID 32 (V): N 116.528 116.528 118.339 -1.811 RESID 32 (V): HA 3.249 3.249 3.418 -0.170 RESID 32 (V): C 176.963 176.963 177.977 -1.014 RESID 32 (V): CA 67.723 67.723 66.946 0.777 RESID 32 (V): CB 31.403 31.403 31.093 0.310 RESID 32 (V): H 8.027 8.027 7.707 0.320 RESID 33 (E): N 118.609 118.609 119.377 -0.768 RESID 33 (E): HA 3.804 3.804 3.972 -0.168 RESID 33 (E): C 180.234 180.234 179.279 0.955 RESID 33 (E): CA 59.446 59.446 59.383 0.063 RESID 33 (E): CB 28.711 28.711 29.366 -0.655 RESID 33 (E): H 7.299 7.299 7.462 -0.163 RESID 34 (L): N 120.831 120.831 120.239 0.592 RESID 34 (L): HA 3.702 3.702 3.904 -0.202 RESID 34 (L): C 180.024 180.024 178.468 1.556 RESID 34 (L): CA 57.815 57.815 58.177 -0.362 RESID 34 (L): CB 42.097 42.097 41.434 0.663 RESID 34 (L): H 8.168 8.168 7.114 1.054 RESID 35 (I): N 120.733 120.733 117.667 3.066 RESID 35 (I): HA 3.589 3.589 3.645 -0.056 RESID 35 (I): C 178.501 178.501 178.999 -0.498 RESID 35 (I): CA 65.363 65.363 64.819 0.544 RESID 35 (I): CB 38.960 38.960 38.149 0.811 RESID 35 (I): H 8.064 8.064 7.254 0.810 RESID 36 (L): N 115.519 115.519 119.333 -3.814 RESID 36 (L): HA 3.958 3.958 4.012 -0.054 RESID 36 (L): C 178.244 178.244 178.200 0.044 RESID 36 (L): CA 56.069 56.069 57.381 -1.312 RESID 36 (L): CB 40.528 40.528 41.719 -1.192 RESID 36 (L): H 8.370 8.370 7.599 0.771 RESID 37 (S): N 113.976 113.976 110.717 3.259 RESID 37 (S): HA 4.197 4.197 4.370 -0.173 RESID 37 (S): C 173.934 173.934 173.800 0.134 RESID 37 (S): CA 60.204 60.204 58.865 1.339 RESID 37 (S): CB 63.507 63.507 63.537 -0.030 RESID 37 (S): H 7.523 7.523 7.922 -0.399 RESID 38 (E): N 123.219 123.219 121.300 1.919 RESID 38 (E): HA 4.426 4.426 4.314 0.112 RESID 38 (E): C 175.767 175.767 176.171 -0.404 RESID 38 (E): CA 55.046 55.046 55.780 -0.734 RESID 38 (E): CB 30.395 30.395 30.448 -0.053 RESID 38 (E): H 7.185 7.185 7.470 -0.285 RESID 39 (E): N 126.955 126.955 123.657 3.298 RESID 39 (E): HA 3.985 3.985 4.090 -0.105 RESID 39 (E): C 176.861 176.861 175.960 0.901 RESID 39 (E): CA 58.331 58.331 58.230 0.101 RESID 39 (E): CB 30.008 30.008 29.919 0.088 RESID 39 (E): H 8.632 8.632 8.585 0.047 RESID 40 (D): N 119.763 119.763 119.777 -0.014 RESID 40 (D): HA 4.616 4.616 4.746 -0.130 RESID 40 (D): C 174.989 174.989 175.230 -0.241 RESID 40 (D): CA 53.281 53.281 53.738 -0.457 RESID 40 (D): CB 39.814 39.814 40.779 -0.966 RESID 40 (D): H 8.560 8.560 8.128 0.432 RESID 41 (R): N 119.595 119.595 122.023 -2.428 RESID 41 (R): HA 4.390 4.390 4.575 -0.185 RESID 41 (R): C 175.553 175.553 174.819 0.734 RESID 41 (R): CA 54.707 54.707 55.291 -0.584 RESID 41 (R): CB 31.865 31.865 34.001 -2.136 RESID 41 (R): H 7.443 7.443 8.528 -1.085 RESID 42 (S): N 119.463 119.463 118.456 1.007 RESID 42 (S): HA 4.381 4.381 4.757 -0.376 RESID 42 (S): C 175.361 175.361 174.652 0.709 RESID 42 (S): CA 57.137 57.137 56.559 0.578 RESID 42 (S): CB 65.166 65.166 65.529 -0.363 RESID 42 (S): H 8.556 8.556 8.263 0.293 RESID 43 (Q): N 122.535 122.535 122.685 -0.150 RESID 43 (Q): HA 4.018 4.018 3.995 0.023 RESID 43 (Q): C 178.768 178.768 177.861 0.907 RESID 43 (Q): CA 59.073 59.073 59.286 -0.213 RESID 43 (Q): CB 27.871 27.871 28.537 -0.666 RESID 43 (Q): H 9.087 9.087 8.926 0.161 RESID 44 (E): N 120.308 120.308 119.087 1.221 RESID 44 (E): HA 3.982 3.982 4.145 -0.163 RESID 44 (E): C 179.737 179.737 179.070 0.667 RESID 44 (E): CA 60.142 60.142 59.048 1.094 RESID 44 (E): CB 28.801 28.801 28.878 -0.077 RESID 44 (E): H 8.958 8.958 8.887 0.071 RESID 45 (M): N 120.968 120.968 119.244 1.724 RESID 45 (M): HA 4.432 4.432 4.250 0.182 RESID 45 (M): C 178.153 178.153 178.070 0.083 RESID 45 (M): CA 57.117 57.117 58.623 -1.506 RESID 45 (M): CB 32.517 32.517 32.608 -0.091 RESID 45 (M): H 7.740 7.740 7.957 -0.217 RESID 46 (T): N 120.159 120.159 116.422 3.737 RESID 46 (T): HA 3.620 3.620 3.840 -0.220 RESID 46 (T): C 176.389 176.389 176.285 0.104 RESID 46 (T): CA 67.416 67.416 67.364 0.052 RESID 46 (T): CB 68.208 68.208 68.639 -0.431 RESID 46 (T): H 8.190 8.190 8.725 -0.535 RESID 47 (A): N 124.729 124.729 123.697 1.032 RESID 47 (A): HA 4.060 4.060 4.110 -0.050 RESID 47 (A): C 179.554 179.554 178.976 0.578 RESID 47 (A): CA 55.195 55.195 54.862 0.333 RESID 47 (A): CB 17.654 17.654 18.348 -0.694 RESID 47 (A): H 8.292 8.292 7.890 0.402 RESID 48 (L): N 122.244 122.244 120.303 1.941 RESID 48 (L): HA 4.195 4.195 3.978 0.217 RESID 48 (L): C 178.022 178.022 178.444 -0.422 RESID 48 (L): CA 57.695 57.695 57.526 0.168 RESID 48 (L): CB 41.236 41.236 41.531 -0.295 RESID 48 (L): H 7.723 7.723 7.508 0.215 RESID 49 (A): N 120.883 120.883 120.294 0.589 RESID 49 (A): HA 3.854 3.854 3.905 -0.051 RESID 49 (A): C 178.770 178.770 179.381 -0.611 RESID 49 (A): CA 55.836 55.836 55.118 0.718 RESID 49 (A): CB 17.137 17.137 18.167 -1.030 RESID 49 (A): H 8.210 8.210 7.890 0.320 RESID 50 (T): N 113.676 113.676 115.165 -1.489 RESID 50 (T): HA 3.765 3.765 3.892 -0.127 RESID 50 (T): C 175.836 175.836 176.549 -0.713 RESID 50 (T): CA 66.975 66.975 67.127 -0.152 RESID 50 (T): CB 68.976 68.976 68.639 0.337 RESID 50 (T): H 7.891 7.891 7.594 0.297 RESID 51 (E): N 123.445 123.445 121.693 1.752 RESID 51 (E): HA 4.221 4.221 4.074 0.147 RESID 51 (E): C 179.906 179.906 178.791 1.115 RESID 51 (E): CA 59.436 59.436 59.126 0.310 RESID 51 (E): CB 29.498 29.498 29.244 0.254 RESID 51 (E): H 7.877 7.877 7.876 0.001 RESID 52 (L): N 121.629 121.629 118.765 2.864 RESID 52 (L): HA 3.907 3.907 4.051 -0.144 RESID 52 (L): C 178.993 178.993 178.835 0.158 RESID 52 (L): CA 57.840 57.840 57.590 0.250 RESID 52 (L): CB 42.076 42.076 41.754 0.322 RESID 52 (L): H 8.670 8.670 7.423 1.247 RESID 53 (L): N 119.996 119.996 119.144 0.852 RESID 53 (L): HA 3.949 3.949 3.832 0.117 RESID 53 (L): C 179.950 179.950 178.821 1.129 RESID 53 (L): CA 58.480 58.480 58.037 0.443 RESID 53 (L): CB 41.341 41.341 41.096 0.245 RESID 53 (L): H 8.336 8.336 7.256 1.080 RESID 54 (D): N 120.632 120.632 118.569 2.063 RESID 54 (D): HA 4.409 4.409 4.370 0.039 RESID 54 (D): C 179.383 179.383 178.608 0.775 RESID 54 (D): CA 57.510 57.510 57.773 -0.263 RESID 54 (D): CB 40.275 40.275 40.926 -0.651 RESID 54 (D): H 7.884 7.884 7.723 0.161 RESID 55 (T): N 121.006 121.006 117.205 3.801 RESID 55 (T): HA 3.923 3.923 4.104 -0.181 RESID 55 (T): C 177.066 177.066 176.898 0.168 RESID 55 (T): CA 67.018 67.018 66.661 0.357 RESID 55 (T): CB 68.725 68.725 68.510 0.215 RESID 55 (T): H 8.279 8.279 7.438 0.841 RESID 56 (I): N 125.465 125.465 122.795 2.670 RESID 56 (I): HA 3.748 3.748 3.801 -0.053 RESID 56 (I): C 177.879 177.879 178.223 -0.344 RESID 56 (I): CA 65.765 65.765 65.974 -0.209 RESID 56 (I): CB 38.646 38.646 37.640 1.006 RESID 56 (I): H 8.872 8.872 8.466 0.406 RESID 57 (E): N 119.951 119.951 118.990 0.961 RESID 57 (E): HA 4.034 4.034 4.042 -0.008 RESID 57 (E): C 179.357 179.357 179.293 0.064 RESID 57 (E): CA 59.241 59.241 59.254 -0.013 RESID 57 (E): CB 29.226 29.226 29.072 0.154 RESID 57 (E): H 8.024 8.024 8.245 -0.221 RESID 58 (A): N 122.402 122.402 122.684 -0.282 RESID 58 (A): HA 4.044 4.044 4.149 -0.105 RESID 58 (A): C 180.049 180.049 179.697 0.352 RESID 58 (A): CA 55.167 55.167 55.004 0.163 RESID 58 (A): CB 17.836 17.836 18.354 -0.518 RESID 58 (A): H 8.026 8.026 8.355 -0.329 RESID 59 (F): N 122.034 122.034 119.817 2.217 RESID 59 (F): HA 4.165 4.165 4.088 0.077 RESID 59 (F): C 177.169 177.169 177.065 0.104 RESID 59 (F): CA 61.373 61.373 61.331 0.042 RESID 59 (F): CB 39.384 39.384 39.482 -0.098 RESID 59 (F): H 8.243 8.243 8.879 -0.636 RESID 60 (K): N 117.415 117.415 119.504 -2.089 RESID 60 (K): HA 3.490 3.490 3.641 -0.151 RESID 60 (K): C 179.705 179.705 178.628 1.077 RESID 60 (K): CA 60.051 60.051 59.457 0.594 RESID 60 (K): CB 32.376 32.376 32.429 -0.053 RESID 60 (K): H 7.978 7.978 8.437 -0.459 RESID 61 (K): N 119.540 119.540 118.071 1.469 RESID 61 (K): HA 3.942 3.942 3.955 -0.013 RESID 61 (K): C 178.728 178.728 179.169 -0.441 RESID 61 (K): CA 58.878 58.878 59.420 -0.542 RESID 61 (K): CB 32.626 32.626 32.258 0.368 RESID 61 (K): H 7.853 7.853 7.820 0.033 RESID 62 (E): N 121.166 121.166 116.321 4.845 RESID 62 (E): HA 3.933 3.933 4.009 -0.076 RESID 62 (E): C 178.405 178.405 177.483 0.922 RESID 62 (E): CA 58.655 58.655 58.379 0.276 RESID 62 (E): CB 29.439 29.439 29.712 -0.273 RESID 62 (E): H 7.956 7.956 7.454 0.502 RESID 63 (I): N 117.896 117.896 116.956 0.940 RESID 63 (I): HA 3.707 3.707 4.105 -0.398 RESID 63 (I): C 177.438 177.438 176.671 0.767 RESID 63 (I): CA 61.473 61.473 60.264 1.209 RESID 63 (I): CB 36.546 36.546 38.946 -2.400 RESID 63 (I): H 7.652 7.652 7.212 0.440 RESID 64 (G): N 108.028 108.028 109.196 -1.168 RESID 64 (G): C 175.261 175.261 175.202 0.059 RESID 64 (G): CA 45.891 45.891 46.612 -0.721 RESID 64 (G): H 7.654 7.654 8.154 -0.500 RESID 65 (G): N 108.488 108.488 107.672 0.816 RESID 65 (G): C 174.844 174.844 175.290 -0.446 RESID 65 (G): CA 45.608 45.608 45.159 0.449 RESID 65 (G): H 7.817 7.817 8.184 -0.367 RESID 66 (E): N 121.078 121.078 119.021 2.057 RESID 66 (E): HA 4.167 4.167 4.082 0.085 RESID 66 (E): C 177.218 177.218 177.055 0.163 RESID 66 (E): CA 57.075 57.075 58.745 -1.671 RESID 66 (E): CB 30.015 30.015 29.804 0.211 RESID 66 (E): H 8.195 8.195 8.687 -0.492 RESID 67 (S): N 116.370 116.370 110.963 5.407 RESID 67 (S): HA 4.187 4.187 4.461 -0.274 RESID 67 (S): C 174.670 174.670 175.309 -0.639 RESID 67 (S): CA 58.875 58.875 60.193 -1.318 RESID 67 (S): CB 63.783 63.783 63.734 0.049 RESID 67 (S): H 8.205 8.205 8.223 -0.018 RESID 68 (E): N 122.388 122.388 122.231 0.157 RESID 68 (E): HA 4.173 4.173 4.095 0.078 RESID 68 (E): C 176.364 176.364 178.051 -1.687 RESID 68 (E): CA 56.734 56.734 59.015 -2.281 RESID 68 (E): CB 29.986 29.986 29.392 0.594 RESID 68 (E): H 8.170 8.170 8.773 -0.603 RESID 69 (A): N 124.265 124.265 120.955 3.310 RESID 69 (A): HA 4.212 4.212 4.341 -0.129 RESID 69 (A): C 178.042 178.042 178.801 -0.759 RESID 69 (A): CA 52.468 52.468 54.520 -2.052 RESID 69 (A): CB 19.411 19.411 18.253 1.158 RESID 69 (A): H 7.931 7.931 7.973 -0.042 RESID 70 (E): N 121.086 121.086 117.682 3.404 RESID 70 (E): HA 4.110 4.110 4.002 0.108 RESID 70 (E): C 180.047 180.047 177.833 2.214 RESID 70 (E): CA 57.325 57.325 58.871 -1.546 RESID 70 (E): CB 29.969 29.969 29.753 0.216 RESID 70 (E): H 8.447 8.447 7.780 0.667 RESID 71 (D): N 120.210 120.210 118.279 1.931 RESID 71 (D): HA 4.545 4.545 4.483 0.062 RESID 71 (D): C 176.385 176.385 176.607 -0.222 RESID 71 (D): CA 54.149 54.149 56.033 -1.884 RESID 71 (D): CB 40.756 40.756 41.226 -0.470 RESID 71 (D): H 8.308 8.308 7.707 0.601 RESID 72 (S): N 116.137 116.137 112.256 3.881 RESID 72 (S): HA 4.259 4.259 4.659 -0.400 RESID 72 (S): C 174.578 174.578 173.623 0.955 RESID 72 (S): CA 58.851 58.851 57.824 1.027 RESID 72 (S): CB 63.870 63.870 64.201 -0.331 RESID 72 (S): H 7.954 7.954 7.759 0.195 RESID 73 (D): N 122.500 122.500 122.534 -0.034 RESID 73 (D): HA 4.534 4.534 4.687 -0.153 RESID 73 (D): C 176.903 176.903 176.138 0.765 RESID 73 (D): CA 54.442 54.442 55.053 -0.612 RESID 73 (D): CB 41.253 41.253 40.589 0.664 RESID 73 (D): H 8.384 8.384 8.911 -0.527 RESID 74 (K): N 123.374 123.374 120.106 3.268 RESID 74 (K): HA 4.099 4.099 4.236 -0.137 RESID 74 (K): C 177.606 177.606 178.354 -0.748 RESID 74 (K): CA 57.527 57.527 57.848 -0.321 RESID 74 (K): CB 32.115 32.115 32.852 -0.737 RESID 74 (K): H 8.338 8.338 7.933 0.405 RESID 75 (S): N 116.404 116.404 116.775 -0.371 RESID 75 (S): HA 4.190 4.190 4.302 -0.112 RESID 75 (S): C 176.030 176.030 176.503 -0.473 RESID 75 (S): CA 60.560 60.560 61.163 -0.603 RESID 75 (S): CB 62.971 62.971 62.426 0.545 RESID 75 (S): H 8.409 8.409 8.387 0.022 RESID 76 (L): N 123.753 123.753 123.692 0.061 RESID 76 (L): HA 4.121 4.121 4.109 0.012 RESID 76 (L): C 178.263 178.263 177.635 0.628 RESID 76 (L): CA 56.665 56.665 57.430 -0.765 RESID 76 (L): CB 41.538 41.538 41.608 -0.070 RESID 76 (L): H 8.068 8.068 7.943 0.125 RESID 77 (H): N 120.235 120.235 118.528 1.707 RESID 77 (H): HA 4.372 4.372 4.172 0.200 RESID 77 (H): C 177.974 177.974 177.429 0.545 RESID 77 (H): CA 58.504 58.504 59.984 -1.480 RESID 77 (H): CB 30.124 30.124 29.621 0.503 RESID 77 (H): H 7.955 7.955 8.115 -0.160 RESID 78 (V): N 121.721 121.721 120.343 1.378 RESID 78 (V): HA 3.612 3.612 3.792 -0.180 RESID 78 (V): C 177.688 177.688 178.031 -0.343 RESID 78 (V): CA 65.817 65.817 65.839 -0.022 RESID 78 (V): CB 31.729 31.729 31.817 -0.087 RESID 78 (V): H 7.953 7.953 7.523 0.430 RESID 79 (M): N 119.138 119.138 118.756 0.382 RESID 79 (M): HA 3.879 3.879 4.011 -0.132 RESID 79 (M): C 180.609 180.609 177.972 2.637 RESID 79 (M): CA 59.210 59.210 59.206 0.004 RESID 79 (M): CB 34.157 34.157 32.448 1.709 RESID 79 (M): H 8.132 8.132 7.855 0.277 RESID 80 (N): N 117.000 117.000 117.042 -0.042 RESID 80 (N): HA 4.161 4.161 4.503 -0.342 RESID 80 (N): C 178.212 178.212 177.161 1.051 RESID 80 (N): CA 56.827 56.827 56.537 0.290 RESID 80 (N): CB 38.920 38.920 37.643 1.277 RESID 80 (N): H 8.195 8.195 8.352 -0.157 RESID 81 (T): N 116.021 116.021 116.918 -0.897 RESID 81 (T): HA 3.975 3.975 4.088 -0.113 RESID 81 (T): C 175.237 175.237 176.446 -1.209 RESID 81 (T): CA 66.507 66.507 66.587 -0.079 RESID 81 (T): CB 68.813 68.813 68.457 0.356 RESID 81 (T): H 7.952 7.952 7.956 -0.004 RESID 82 (L): N 119.041 119.041 120.876 -1.835 RESID 82 (L): HA 4.040 4.040 4.102 -0.062 RESID 82 (L): C 177.541 177.541 179.242 -1.701 RESID 82 (L): CA 56.468 56.468 58.103 -1.635 RESID 82 (L): CB 42.247 42.247 41.488 0.759 RESID 82 (L): H 7.655 7.655 7.723 -0.068 RESID 83 (I): N 118.063 118.063 117.034 1.029 RESID 83 (I): HA 3.805 3.805 3.950 -0.145 RESID 83 (I): C 176.681 176.681 177.969 -1.288 RESID 83 (I): CA 63.188 63.188 64.190 -1.002 RESID 83 (I): CB 37.939 37.939 38.202 -0.263 RESID 83 (I): H 7.455 7.455 7.277 0.178 RESID 84 (H): N 116.118 116.118 115.715 0.403 RESID 84 (H): HA 4.568 4.568 4.471 0.097 RESID 84 (H): C 175.568 175.568 175.522 0.046 RESID 84 (H): CA 58.425 58.425 58.983 -0.558 RESID 84 (H): CB 31.801 31.801 30.858 0.944 RESID 84 (H): H 7.168 7.168 8.644 -1.476 RESID 85 (D): N 122.411 122.411 119.496 2.915 RESID 85 (D): HA 4.546 4.546 4.775 -0.229 RESID 85 (D): C 175.527 175.527 176.497 -0.970 RESID 85 (D): CA 53.215 53.215 53.133 0.083 RESID 85 (D): CB 40.936 40.936 40.823 0.113 RESID 85 (D): H 8.576 8.576 8.104 0.472 RESID 86 (Q): N 122.561 122.561 126.740 -4.179 RESID 86 (Q): HA 4.077 4.077 4.193 -0.116 RESID 86 (Q): C 178.518 178.518 177.876 0.642 RESID 86 (Q): CA 57.816 57.816 58.622 -0.806 RESID 86 (Q): CB 29.165 29.165 28.875 0.290 RESID 86 (Q): H 8.715 8.715 8.551 0.164 RESID 87 (E): N 121.616 121.616 120.329 1.287 RESID 87 (E): HA 4.042 4.042 3.687 0.355 RESID 87 (E): C 178.154 178.154 178.150 0.004 RESID 87 (E): CA 59.051 59.051 59.686 -0.635 RESID 87 (E): CB 29.231 29.231 29.115 0.116 RESID 87 (E): H 8.073 8.073 7.908 0.165 RESID 88 (K): N 119.006 119.006 119.134 -0.128 RESID 88 (K): HA 3.754 3.754 4.071 -0.317 RESID 88 (K): C 177.129 177.129 178.628 -1.499 RESID 88 (K): CA 59.721 59.721 59.089 0.632 RESID 88 (K): CB 32.253 32.253 32.265 -0.012 RESID 88 (K): H 7.525 7.525 8.335 -0.810 RESID 89 (A): N 121.945 121.945 121.704 0.241 RESID 89 (A): HA 3.734 3.734 4.061 -0.327 RESID 89 (A): C 177.545 177.545 178.975 -1.430 RESID 89 (A): CA 55.977 55.977 55.165 0.812 RESID 89 (A): CB 18.763 18.763 18.064 0.699 RESID 89 (A): H 8.472 8.472 7.962 0.510 RESID 90 (K): N 117.743 117.743 118.914 -1.171 RESID 90 (K): HA 4.015 4.015 2.621 1.394 RESID 90 (K): C 177.667 177.667 178.448 -0.781 RESID 90 (K): CA 58.703 58.703 58.707 -0.004 RESID 90 (K): CB 32.779 32.779 31.446 1.333 RESID 90 (K): H 6.684 6.684 7.702 -1.018 RESID 91 (I): N 117.216 117.216 118.440 -1.224 RESID 91 (I): HA 3.414 3.414 3.638 -0.224 RESID 91 (I): C 178.422 178.422 177.875 0.547 RESID 91 (I): CA 64.094 64.094 65.184 -1.091 RESID 91 (I): CB 37.481 37.481 37.803 -0.322 RESID 91 (I): H 7.196 7.196 7.234 -0.038 RESID 92 (Y): N 122.201 122.201 120.839 1.362 RESID 92 (Y): HA 4.047 4.047 4.066 -0.019 RESID 92 (Y): C 177.726 177.726 177.454 0.272 RESID 92 (Y): CA 61.771 61.771 61.623 0.147 RESID 92 (Y): CB 39.295 39.295 38.414 0.881 RESID 92 (Y): H 8.466 8.466 7.543 0.923 RESID 93 (M): N 117.420 117.420 119.586 -2.166 RESID 93 (M): HA 3.896 3.896 3.952 -0.056 RESID 93 (M): C 180.221 180.221 177.809 2.412 RESID 93 (M): CA 57.586 57.586 58.142 -0.556 RESID 93 (M): CB 30.854 30.854 32.227 -1.373 RESID 93 (M): H 8.269 8.269 8.597 -0.328 RESID 94 (L): N 125.183 125.183 120.555 4.628 RESID 94 (L): HA 3.826 3.826 3.894 -0.068 RESID 94 (L): C 177.787 177.787 178.236 -0.449 RESID 94 (L): CA 58.729 58.729 58.629 0.100 RESID 94 (L): CB 42.188 42.188 41.503 0.685 RESID 94 (L): H 8.733 8.733 8.163 0.570 RESID 95 (N): N 121.517 121.517 118.496 3.021 RESID 95 (N): HA 4.184 4.184 4.340 -0.156 RESID 95 (N): C 178.481 178.481 177.845 0.636 RESID 95 (N): CA 56.312 56.312 56.040 0.272 RESID 95 (N): H 8.951 8.951 8.073 0.878 RESID 96 (F): N 122.778 122.778 121.846 0.932 RESID 96 (F): HA 4.341 4.341 4.136 0.205 RESID 96 (F): C 177.925 177.925 176.850 1.075 RESID 96 (F): CA 62.427 62.427 61.883 0.544 RESID 96 (F): H 8.454 8.454 8.400 0.054 RESID 97 (T): N 117.115 117.115 116.704 0.411 RESID 97 (T): HA 3.369 3.369 3.784 -0.415 RESID 97 (T): C 176.185 176.185 176.902 -0.717 RESID 97 (T): CA 68.090 68.090 67.004 1.086 RESID 97 (T): CB 68.087 68.087 68.362 -0.275 RESID 97 (T): H 8.209 8.209 8.641 -0.432 RESID 98 (M): N 119.373 119.373 120.486 -1.113 RESID 98 (M): HA 4.360 4.360 4.408 -0.048 RESID 98 (M): C 177.887 177.887 178.689 -0.802 RESID 98 (M): CA 58.143 58.143 58.029 0.114 RESID 98 (M): CB 31.948 31.948 31.545 0.403 RESID 98 (M): H 8.958 8.958 8.802 0.156 RESID 99 (S): N 114.517 114.517 116.627 -2.110 RESID 99 (S): HA 4.043 4.043 4.074 -0.031 RESID 99 (S): C 176.195 176.195 176.686 -0.491 RESID 99 (S): CA 62.481 62.481 61.203 1.278 RESID 99 (S): CB 62.692 62.692 62.962 -0.271 RESID 99 (S): H 7.708 7.708 8.095 -0.387 RESID 100 (L): N 125.126 125.126 122.985 2.141 RESID 100 (L): HA 3.913 3.913 3.961 -0.048 RESID 100 (L): C 177.327 177.327 177.786 -0.459 RESID 100 (L): CA 58.005 58.005 57.165 0.840 RESID 100 (L): CB 41.841 41.841 41.596 0.245 RESID 100 (L): H 7.277 7.277 7.757 -0.480 RESID 101 (Y): N 120.940 120.940 119.606 1.334 RESID 101 (Y): HA 4.143 4.143 4.149 -0.006 RESID 101 (Y): C 176.784 176.784 177.228 -0.444 RESID 101 (Y): CA 61.543 61.543 60.540 1.003 RESID 101 (Y): CB 40.909 40.909 38.189 2.720 RESID 101 (Y): H 8.858 8.858 8.716 0.142 RESID 102 (N): N 119.067 119.067 117.256 1.811 RESID 102 (N): HA 4.116 4.116 4.087 0.029 RESID 102 (N): C 178.713 178.713 177.365 1.348 RESID 102 (N): CA 55.734 55.734 55.923 -0.189 RESID 102 (N): H 8.700 8.700 8.601 0.099 RESID 103 (E): N 119.558 119.558 119.698 -0.140 RESID 103 (E): HA 3.944 3.944 3.888 0.056 RESID 103 (E): C 179.012 179.012 178.918 0.094 RESID 103 (E): CA 59.506 59.506 59.557 -0.051 RESID 103 (E): CB 29.349 29.349 29.419 -0.070 RESID 103 (E): H 7.599 7.599 7.686 -0.087 RESID 104 (K): N 120.218 120.218 118.833 1.385 RESID 104 (K): HA 4.051 4.051 4.060 -0.009 RESID 104 (K): C 178.477 178.477 178.875 -0.398 RESID 104 (K): CA 56.534 56.534 58.351 -1.817 RESID 104 (K): CB 29.108 29.108 32.121 -3.013 RESID 104 (K): H 8.311 8.311 7.429 0.882 RESID 105 (L): N 122.110 122.110 119.800 2.310 RESID 105 (L): HA 3.774 3.774 3.907 -0.133 RESID 105 (L): C 180.224 180.224 178.752 1.472 RESID 105 (L): CA 58.148 58.148 57.407 0.741 RESID 105 (L): CB 42.394 42.394 41.166 1.228 RESID 105 (L): H 8.604 8.604 7.781 0.823 RESID 106 (K): N 119.031 119.031 119.472 -0.441 RESID 106 (K): HA 4.035 4.035 3.738 0.297 RESID 106 (K): C 178.496 178.496 178.957 -0.461 RESID 106 (K): CA 59.820 59.820 59.676 0.144 RESID 106 (K): CB 31.956 31.956 32.263 -0.307 RESID 106 (K): H 7.339 7.339 8.081 -0.742 RESID 107 (Q): N 121.417 121.417 117.664 3.753 RESID 107 (Q): HA 3.744 3.744 3.781 -0.037 RESID 107 (Q): C 178.103 178.103 178.842 -0.739 RESID 107 (Q): CA 58.582 58.582 58.232 0.350 RESID 107 (Q): CB 26.969 26.969 28.388 -1.419 RESID 107 (Q): H 7.590 7.590 7.469 0.121 RESID 108 (L): N 120.629 120.629 119.186 1.443 RESID 108 (L): HA 3.806 3.806 4.469 -0.663 RESID 108 (L): C 178.978 178.978 178.189 0.789 RESID 108 (L): CA 58.306 58.306 57.528 0.778 RESID 108 (L): CB 42.112 42.112 41.867 0.245 RESID 108 (L): H 8.450 8.450 7.557 0.893 RESID 109 (K): N 119.584 119.584 117.383 2.201 RESID 109 (K): HA 4.166 4.166 4.074 0.092 RESID 109 (K): C 177.859 177.859 177.073 0.786 RESID 109 (K): CA 58.746 58.746 58.690 0.056 RESID 109 (K): CB 32.637 32.637 32.744 -0.107 RESID 109 (K): H 7.295 7.295 7.645 -0.350 RESID 110 (D): N 116.950 116.950 113.235 3.715 RESID 110 (D): HA 4.604 4.604 4.960 -0.356 RESID 110 (D): C 177.157 177.157 174.931 2.226 RESID 110 (D): CA 55.768 55.768 54.393 1.375 RESID 110 (D): CB 42.724 42.724 43.215 -0.491 RESID 110 (D): H 7.807 7.807 7.688 0.119 RESID 111 (G): N 114.046 114.046 110.185 3.861 RESID 111 (G): CA 41.845 41.845 44.268 -2.423 RESID 111 (G): H 8.554 8.554 7.351 1.203 RESID 112 (P): HA 4.552 4.552 4.142 0.410 RESID 112 (P): C 174.967 174.967 175.813 -0.846 RESID 112 (P): CA 61.222 61.222 62.874 -1.652 RESID 112 (P): CB 35.056 35.056 32.298 2.758 RESID 113 (W): N 123.139 123.139 123.271 -0.132 RESID 113 (W): HA 4.650 4.650 4.886 -0.236 RESID 113 (W): C 174.604 174.604 175.339 -0.735 RESID 113 (W): CA 58.154 58.154 56.567 1.587 RESID 113 (W): CB 27.048 27.048 31.492 -4.444 RESID 113 (W): H 8.671 8.671 8.560 0.111 RESID 114 (D): N 121.440 121.440 118.252 3.188 RESID 114 (D): HA 4.930 4.930 4.775 0.155 RESID 114 (D): C 176.979 176.979 176.200 0.779 RESID 114 (D): CA 52.223 52.223 52.860 -0.637 RESID 114 (D): CB 43.192 43.192 42.015 1.177 RESID 114 (D): H 6.950 6.950 8.058 -1.108 RESID 115 (V): N 118.386 118.386 119.887 -1.501 RESID 115 (V): HA 3.825 3.825 3.682 0.143 RESID 115 (V): C 177.760 177.760 178.027 -0.267 RESID 115 (V): CA 65.611 65.611 66.185 -0.574 RESID 115 (V): CB 31.657 31.657 32.054 -0.397 RESID 115 (V): H 8.181 8.181 8.340 -0.159 RESID 116 (M): N 120.354 120.354 118.384 1.970 RESID 116 (M): HA 4.284 4.284 4.147 0.137 RESID 116 (M): C 179.336 179.336 178.565 0.771 RESID 116 (M): CA 57.392 57.392 59.206 -1.815 RESID 116 (M): CB 30.450 30.450 32.077 -1.627 RESID 116 (M): H 7.661 7.661 8.001 -0.340 RESID 117 (L): N 125.774 125.774 121.252 4.522 RESID 117 (L): HA 4.129 4.129 3.965 0.164 RESID 117 (L): C 178.399 178.399 178.039 0.360 RESID 117 (L): CA 58.353 58.353 58.808 -0.455 RESID 117 (L): CB 40.392 40.392 41.644 -1.252 RESID 117 (L): H 8.179 8.179 9.288 -1.109 RESID 118 (K): N 118.471 118.471 119.443 -0.972 RESID 118 (K): HA 3.824 3.824 3.948 -0.124 RESID 118 (K): C 178.259 178.259 179.080 -0.821 RESID 118 (K): CA 60.497 60.497 60.219 0.278 RESID 118 (K): CB 32.355 32.355 32.530 -0.175 RESID 118 (K): H 7.359 7.359 7.777 -0.418 RESID 119 (R): N 117.838 117.838 118.906 -1.068 RESID 119 (R): HA 4.158 4.158 4.310 -0.152 RESID 119 (R): C 180.132 180.132 179.226 0.906 RESID 119 (R): CA 59.535 59.535 59.456 0.079 RESID 119 (R): CB 29.994 29.994 30.424 -0.430 RESID 119 (R): H 8.316 8.316 8.617 -0.301 RESID 120 (S): N 117.258 117.258 116.798 0.460 RESID 120 (S): HA 4.374 4.374 4.264 0.110 RESID 120 (S): C 176.034 176.034 176.757 -0.723 RESID 120 (S): CA 62.728 62.728 62.405 0.323 RESID 120 (S): CB 63.050 63.050 63.077 -0.027 RESID 120 (S): H 8.598 8.598 8.763 -0.165 RESID 121 (L): N 125.307 125.307 122.178 3.129 RESID 121 (L): HA 4.192 4.192 4.159 0.033 RESID 121 (L): C 179.621 179.621 178.792 0.829 RESID 121 (L): CA 58.894 58.894 57.998 0.896 RESID 121 (L): CB 41.188 41.188 41.717 -0.529 RESID 121 (L): H 8.250 8.250 8.302 -0.052 RESID 122 (W): N 120.444 120.444 119.433 1.011 RESID 122 (W): HA 4.368 4.368 4.342 0.026 RESID 122 (W): C 176.943 176.943 178.629 -1.686 RESID 122 (W): CA 61.452 61.452 61.713 -0.261 RESID 122 (W): CB 29.823 29.823 29.085 0.738 RESID 122 (W): H 7.873 7.873 7.712 0.161 RESID 123 (C): N 120.188 120.188 119.615 0.573 RESID 123 (C): HA 4.264 4.264 4.147 0.117 RESID 123 (C): C 176.875 176.875 176.946 -0.071 RESID 123 (C): CA 60.573 60.573 63.324 -2.751 RESID 123 (C): CB 25.642 25.642 27.494 -1.852 RESID 123 (C): H 8.271 8.271 7.888 0.383 RESID 124 (C): N 116.760 116.760 119.197 -2.437 RESID 124 (C): HA 3.880 3.880 4.008 -0.128 RESID 124 (C): C 175.810 175.810 176.717 -0.907 RESID 124 (C): CA 65.646 65.646 64.791 0.855 RESID 124 (C): CB 28.069 28.069 27.812 0.257 RESID 124 (C): H 8.208 8.208 7.878 0.330 RESID 125 (I): N 121.167 121.167 121.381 -0.214 RESID 125 (I): HA 3.580 3.580 3.778 -0.198 RESID 125 (I): C 179.302 179.302 177.614 1.688 RESID 125 (I): CA 67.663 67.663 65.898 1.765 RESID 125 (I): CB 37.988 37.988 37.517 0.470 RESID 125 (I): H 8.073 8.073 8.079 -0.006 RESID 126 (D): N 124.812 124.812 120.249 4.563 RESID 126 (D): HA 4.622 4.622 4.523 0.099 RESID 126 (D): C 178.091 178.091 179.048 -0.957 RESID 126 (D): CA 58.885 58.885 57.540 1.345 RESID 126 (D): CB 40.408 40.408 40.376 0.032 RESID 126 (D): H 8.778 8.778 7.828 0.950 RESID 127 (L): N 122.531 122.531 119.971 2.560 RESID 127 (L): HA 3.841 3.841 3.835 0.006 RESID 127 (L): C 179.582 179.582 178.951 0.631 RESID 127 (L): CA 58.632 58.632 57.821 0.811 RESID 127 (L): CB 42.680 42.680 41.622 1.058 RESID 127 (L): H 8.888 8.888 7.346 1.542 RESID 128 (I): N 121.311 121.311 118.966 2.345 RESID 128 (I): HA 3.938 3.938 3.696 0.242 RESID 128 (I): C 176.725 176.725 178.412 -1.687 RESID 128 (I): CA 60.922 60.922 65.014 -4.092 RESID 128 (I): CB 38.971 38.971 37.184 1.787 RESID 128 (I): H 7.469 7.469 7.739 -0.270 RESID 129 (N): N 122.727 122.727 118.035 4.692 RESID 129 (N): HA 4.582 4.582 4.388 0.194 RESID 129 (N): C 177.132 177.132 177.023 0.109 RESID 129 (N): CA 52.982 52.982 56.970 -3.988 RESID 129 (N): CB 38.792 38.792 38.369 0.423 RESID 129 (N): H 8.173 8.173 8.159 0.014 RESID 130 (I): N 120.527 120.527 121.088 -0.561 RESID 130 (I): HA 4.305 4.305 2.265 2.040 RESID 130 (I): C 175.796 175.796 177.191 -1.395 RESID 130 (I): CA 61.246 61.246 64.004 -2.759 RESID 130 (I): CB 38.797 38.797 37.291 1.506 RESID 130 (I): H 8.096 8.096 7.407 0.689 RESID 131 (D): N 122.165 122.165 121.496 0.669 RESID 131 (D): HA 4.416 4.416 3.979 0.437 RESID 131 (D): C 176.750 176.750 178.294 -1.544 RESID 131 (D): CA 55.955 55.955 58.038 -2.083 RESID 131 (D): CB 41.117 41.117 40.694 0.423 RESID 131 (D): H 8.157 8.157 7.672 0.485 RESID 132 (K): N 119.537 119.537 117.920 1.617 RESID 132 (K): HA 4.373 4.373 3.959 0.414 RESID 132 (K): C 176.405 176.405 178.161 -1.756 RESID 132 (K): CA 55.699 55.699 59.181 -3.482 RESID 132 (K): CB 32.822 32.822 32.221 0.601 RESID 132 (K): H 8.023 8.023 7.582 0.441 RESID 133 (L): N 120.242 120.242 119.909 0.333 RESID 133 (L): HA 4.158 4.158 4.275 -0.117 RESID 133 (L): C 178.449 178.449 179.773 -1.324 RESID 133 (L): CA 57.538 57.538 58.012 -0.474 RESID 133 (L): CB 41.572 41.572 42.807 -1.235 RESID 133 (L): H 8.024 8.024 7.743 0.281 RESID 134 (Q): N 117.985 117.985 117.744 0.241 RESID 134 (Q): HA 4.018 4.018 3.852 0.166 RESID 134 (Q): C 179.500 179.500 176.935 2.565 RESID 134 (Q): CA 58.175 58.175 57.868 0.306 RESID 134 (Q): CB 29.102 29.102 28.275 0.827 RESID 134 (Q): H 8.536 8.536 8.222 0.314 RESID 135 (W): N 115.550 115.550 115.890 -0.340 RESID 135 (W): HA 4.991 4.991 4.924 0.067 RESID 135 (W): C 175.170 175.170 175.326 -0.156 RESID 135 (W): CA 59.426 59.426 55.961 3.465 RESID 135 (W): CB 26.894 26.894 28.214 -1.320 RESID 135 (W): H 7.727 7.727 7.335 0.392 RESID 136 (K): N 119.841 119.841 120.569 -0.728 RESID 136 (K): HA 3.830 3.830 4.022 -0.192 RESID 136 (K): C 178.330 178.330 178.738 -0.408 RESID 136 (K): CA 60.194 60.194 60.346 -0.152 RESID 136 (K): CB 32.902 32.902 32.388 0.514 RESID 136 (K): H 6.580 6.580 7.813 -1.233 RESID 137 (E): N 115.250 115.250 116.747 -1.497 RESID 137 (E): HA 4.177 4.177 4.127 0.050 RESID 137 (E): C 176.698 176.698 177.032 -0.334 RESID 137 (E): CA 57.766 57.766 58.569 -0.803 RESID 137 (E): CB 29.221 29.221 29.463 -0.242 RESID 137 (E): H 8.549 8.549 8.724 -0.175 RESID 138 (N): N 116.578 116.578 115.613 0.965 RESID 138 (N): HA 4.943 4.943 4.763 0.180 RESID 138 (N): C 173.448 173.448 174.541 -1.093 RESID 138 (N): CA 52.681 52.681 53.301 -0.620 RESID 138 (N): CB 40.833 40.833 39.426 1.407 RESID 138 (N): H 8.337 8.337 7.678 0.659 RESID 139 (I): N 120.835 120.835 119.889 0.946 RESID 139 (I): HA 4.339 4.339 4.328 0.011 RESID 139 (I): C 175.219 175.219 175.262 -0.043 RESID 139 (I): CA 60.867 60.867 60.623 0.244 RESID 139 (I): CB 40.270 40.270 40.059 0.210 RESID 139 (I): H 7.138 7.138 7.282 -0.144 RESID 140 (M): N 123.319 123.319 121.895 1.424 RESID 140 (M): HA 4.324 4.324 4.532 -0.208 RESID 140 (M): C 177.931 177.931 177.072 0.859 RESID 140 (M): CA 58.511 58.511 55.452 3.059 RESID 140 (M): CB 65.156 65.156 64.409 0.747 RESID 140 (M): H 8.714 8.714 8.628 0.086 RESID 141 (L): N 120.610 120.610 123.925 -3.315 RESID 141 (L): HA 4.047 4.047 4.066 -0.019 RESID 141 (L): C 177.281 177.281 178.865 -1.584 RESID 141 (L): CA 58.362 58.362 58.463 -0.101 RESID 141 (L): H 8.333 8.333 8.980 -0.647 RESID 142 (D): N 121.268 121.268 120.899 0.369 RESID 142 (D): HA 4.415 4.415 4.577 -0.162 RESID 142 (D): C 175.916 175.916 178.424 -2.508 RESID 142 (D): CA 54.678 54.678 57.807 -3.130 RESID 142 (D): CB 68.329 68.329 68.573 -0.244 RESID 142 (D): H 8.199 8.199 8.263 -0.064 RESID 143 (L): N 120.218 120.218 121.798 -1.580 RESID 143 (L): HA 4.108 4.108 4.077 0.031 RESID 143 (L): C 176.205 176.205 178.947 -2.742 RESID 143 (L): CA 57.314 57.314 57.859 -0.545 RESID 143 (L): CB 39.700 39.700 41.788 -2.088 RESID 143 (L): H 7.858 7.858 8.046 -0.188 RESID 144 (I): N 121.582 121.582 124.977 -3.395 RESID 144 (I): HA 4.083 4.083 3.733 0.350 RESID 144 (I): C 177.130 177.130 177.785 -0.655 RESID 144 (I): CA 60.697 60.697 66.702 -6.005 RESID 144 (I): CB 38.565 38.565 37.791 0.774 RESID 144 (I): H 7.948 7.948 8.126 -0.178 RESID 145 (E): N 120.974 120.974 121.482 -0.508 RESID 145 (E): HA 4.049 4.049 4.210 -0.161 RESID 145 (E): C 179.664 179.664 178.633 1.031 RESID 145 (E): CA 59.673 59.673 59.737 -0.064 RESID 145 (E): CB 29.521 29.521 29.649 -0.128 RESID 145 (E): H 7.869 7.869 7.992 -0.123 RESID 146 (Q): N 118.520 118.520 120.639 -2.119 RESID 146 (Q): HA 4.034 4.034 4.000 0.034 RESID 146 (Q): C 178.820 178.820 177.400 1.420 RESID 146 (Q): CA 58.720 58.720 59.725 -1.005 RESID 146 (Q): CB 29.312 29.312 28.388 0.924 RESID 146 (Q): H 8.407 8.407 7.464 0.943 RESID 147 (G): N 108.998 108.998 109.695 -0.697 RESID 147 (G): HA 3.471 3.471 3.763 -0.292 RESID 147 (G): C 175.794 175.794 176.459 -0.665 RESID 147 (G): CA 47.525 47.525 48.155 -0.630 RESID 147 (G): CB 41.801 41.801 41.499 0.302 RESID 147 (G): H 8.059 8.059 7.536 0.523 RESID 148 (D): N 124.022 124.022 118.751 5.271 RESID 148 (D): HA 4.342 4.342 4.140 0.202 RESID 148 (D): C 175.607 175.607 178.537 -2.930 RESID 148 (D): CA 57.252 57.252 57.423 -0.171 RESID 148 (D): CB 39.918 39.918 40.385 -0.467 RESID 148 (D): H 8.522 8.522 8.493 0.029 RESID 149 (E): N 121.333 121.333 119.916 1.417 RESID 149 (E): HA 4.008 4.008 3.953 0.055 RESID 149 (E): C 175.652 175.652 178.741 -3.089 RESID 149 (E): CA 59.394 59.394 59.611 -0.217 RESID 149 (E): CB 32.048 32.048 32.253 -0.205 RESID 149 (E): H 7.768 7.768 8.076 -0.308 RESID 150 (L): N 120.820 120.820 119.259 1.561 RESID 150 (L): HA 3.718 3.718 4.005 -0.287 RESID 150 (L): C 179.476 179.476 179.283 0.193 RESID 150 (L): CA 57.656 57.656 57.918 -0.262 RESID 150 (L): CB 28.936 28.936 29.614 -0.678 RESID 150 (L): H 8.113 8.113 7.257 0.856 RESID 151 (Q): N 118.698 118.698 119.308 -0.610 RESID 151 (Q): HA 3.990 3.990 3.689 0.301 RESID 151 (Q): C 178.418 178.418 178.041 0.377 RESID 151 (Q): CA 58.570 58.570 59.585 -1.015 RESID 151 (Q): CB 38.409 38.409 37.449 0.960 RESID 151 (Q): H 8.282 8.282 7.617 0.665 RESID 152 (E): N 120.750 120.750 120.069 0.681 RESID 152 (E): HA 4.035 4.035 3.962 0.073 RESID 152 (E): C 178.916 178.916 178.839 0.077 RESID 152 (E): CA 59.223 59.223 59.398 -0.175 RESID 152 (E): CB 29.322 29.322 29.194 0.128 RESID 152 (E): H 7.499 7.499 8.292 -0.793 RESID 153 (V): N 120.317 120.317 120.643 -0.326 RESID 153 (V): HA 3.695 3.695 3.797 -0.102 RESID 153 (V): C 178.846 178.846 178.113 0.733 RESID 153 (V): CA 65.832 65.832 66.622 -0.790 RESID 153 (V): CB 31.921 31.921 31.789 0.132 RESID 153 (V): H 7.763 7.763 8.459 -0.696 RESID 154 (L): N 121.374 121.374 119.583 1.791 RESID 154 (L): HA 3.917 3.917 3.978 -0.061 RESID 154 (L): C 178.836 178.836 178.497 0.339 RESID 154 (L): CA 57.439 57.439 58.158 -0.720 RESID 154 (L): CB 41.797 41.797 41.061 0.736 RESID 154 (L): H 7.731 7.731 8.034 -0.303 RESID 155 (A): N 121.695 121.695 124.017 -2.322 RESID 155 (A): HA 4.145 4.145 3.823 0.322 RESID 155 (A): C 179.502 179.502 179.981 -0.479 RESID 155 (A): CA 54.175 54.175 55.391 -1.216 RESID 155 (A): CB 18.499 18.499 18.685 -0.186 RESID 155 (A): H 7.896 7.896 7.733 0.163 RESID 156 (M): N 117.652 117.652 118.803 -1.151 RESID 156 (M): HA 4.228 4.228 3.903 0.325 RESID 156 (M): C 177.366 177.366 178.176 -0.810 RESID 156 (M): CA 57.306 57.306 59.302 -1.996 RESID 156 (M): CB 32.373 32.373 32.542 -0.169 RESID 156 (M): H 7.778 7.778 8.334 -0.556 RESID 157 (N): N 117.853 117.853 117.090 0.763 RESID 157 (N): HA 4.588 4.588 4.144 0.444 RESID 157 (N): C 175.211 175.211 177.641 -2.430 RESID 157 (N): CA 54.068 54.068 57.194 -3.126 RESID 157 (N): CB 39.125 39.125 38.288 0.838 RESID 157 (N): H 8.009 8.009 8.350 -0.341 RESID 158 (N): N 117.684 117.684 117.238 0.446 RESID 158 (N): HA 4.612 4.612 4.314 0.298 RESID 158 (N): C 174.669 174.669 177.338 -2.669 RESID 158 (N): CA 53.554 53.554 56.072 -2.518 RESID 158 (N): CB 39.343 39.343 37.957 1.386 RESID 158 (N): H 7.951 7.951 8.715 -0.764 RESID 159 (N): N 119.399 119.399 117.058 2.341 RESID 159 (N): HA 4.583 4.583 4.427 0.156 RESID 159 (N): C 175.563 175.563 177.547 -1.984 RESID 159 (N): CA 53.901 53.901 56.211 -2.310 RESID 159 (N): CB 38.425 38.425 38.084 0.341 RESID 159 (N): H 8.319 8.319 7.586 0.733 RESID 160 (S): N 115.453 115.453 116.868 -1.415 RESID 160 (S): HA 4.324 4.324 4.047 0.277 RESID 160 (S): C 174.952 174.952 177.019 -2.067 RESID 160 (S): CA 58.851 58.851 61.304 -2.453 RESID 160 (S): CB 63.704 63.704 62.900 0.804 RESID 160 (S): H 8.297 8.297 7.442 0.855 RESID 161 (G): N 110.851 110.851 105.838 5.013 RESID 161 (G): HA 4.146 4.146 4.036 0.110 RESID 161 (G): C 173.974 173.974 176.797 -2.823 RESID 161 (G): CA 45.348 45.348 47.819 -2.471 RESID 161 (G): CB 42.245 42.245 41.906 0.339 RESID 161 (G): H 8.328 8.328 8.092 0.236 RESID 162 (E): N 120.859 120.859 117.089 3.770 RESID 162 (E): HA 4.211 4.211 4.195 0.016 RESID 162 (E): C 177.522 177.522 177.757 -0.235 RESID 162 (E): CA 56.065 56.065 58.849 -2.784 RESID 162 (E): CB 29.852 29.852 28.999 0.853 RESID 162 (E): H 8.244 8.244 7.713 0.531 RESID 163 (L): N 124.226 124.226 118.063 6.163 RESID 163 (L): HA 3.889 3.889 4.261 -0.372 RESID 163 (L): C 178.043 178.043 177.020 1.023 RESID 163 (L): CA 57.163 57.163 54.815 2.348 RESID 163 (L): CB 41.840 41.840 42.218 -0.378 RESID 163 (L): H 8.337 8.337 7.721 0.616 RESID 164 (D): N 116.994 116.994 118.879 -1.885 RESID 164 (D): HA 4.327 4.327 4.276 0.051 RESID 164 (D): C 176.423 176.423 176.660 -0.237 RESID 164 (D): CA 55.427 55.427 54.550 0.876 RESID 164 (D): H 8.188 8.188 7.837 0.351 RESID 165 (D): N 118.967 118.967 118.639 0.328 RESID 165 (D): HA 4.443 4.443 4.454 -0.011 RESID 165 (D): C 175.654 175.654 176.203 -0.549 RESID 165 (D): CA 54.707 54.707 54.822 -0.114 RESID 165 (D): CB 40.973 40.973 41.208 -0.235 RESID 165 (D): H 7.701 7.701 7.732 -0.031 RESID 166 (I): N 122.002 122.002 119.532 2.470 RESID 166 (I): HA 4.049 4.049 3.966 0.083 RESID 166 (I): C 175.180 175.180 175.144 0.036 RESID 166 (I): CA 60.396 60.396 59.750 0.646 RESID 166 (I): CB 39.185 39.185 37.386 1.798 RESID 166 (I): H 7.388 7.388 7.361 0.027 N HA C CA CB H RESID 3 (S): 2.379 -0.068 0.120 -0.419 0.026 -0.326 RESID 4 (N): 3.034 -0.084 -0.539 -0.447 -0.363 0.228 RESID 5 (A): -0.425 -0.232 -0.263 0.951 -0.582 1.225 RESID 6 (A): -3.372 -0.151 1.048 0.211 -0.104 0.453 RESID 7 (R): 1.736 -0.245 0.983 -0.050 -0.743 -0.232 RESID 8 (V): 3.557 -0.392 -0.178 1.177 -0.174 0.383 RESID 9 (V): -0.028 -0.285 -0.502 1.174 0.885 0.763 RESID 10 (A): 0.570 -0.108 -2.661 -0.048 -0.631 -0.422 RESID 11 (T): 0.984 -0.176 -0.971 -0.044 0.095 -0.367 RESID 12 (A): 1.104 -0.048 0.054 0.769 0.628 0.347 RESID 13 (K): -0.174 -0.043 1.781 -0.545 -0.038 0.327 RESID 14 (D): 2.519 -0.048 1.096 0.642 -0.428 -0.015 RESID 15 (F): 1.695 0.095 0.503 0.960 -1.456 0.358 RESID 16 (D): 1.826 -0.410 0.697 0.884 0.763 0.487 RESID 17 (K): -1.338 -0.073 0.632 -0.027 -0.028 0.242 RESID 18 (V): -6.720 0.445 0.375 -2.097 -1.084 -0.119 RESID 19 (G): 1.505 ----- 0.390 0.441 ----- 0.096 RESID 20 (L): 2.115 0.328 0.930 -0.563 0.230 -0.110 RESID 21 (G): -1.927 ----- 0.291 -0.058 ----- 0.019 RESID 22 (I): -0.724 0.233 -1.560 -3.546 -1.888 0.288 RESID 23 (I): 0.589 -0.106 -0.170 1.798 0.077 -0.497 RESID 24 (G): -4.502 ----- -0.689 0.961 ----- -0.500 RESID 25 (Y): 0.118 -0.027 -1.147 0.262 0.175 -0.340 RESID 26 (Y): 0.060 -0.046 0.724 1.843 -0.713 0.031 RESID 27 (L): -0.946 0.494 0.090 0.192 1.595 0.425 RESID 28 (Q): 1.193 -0.143 -0.949 1.639 0.435 -0.185 RESID 29 (L): 0.775 -0.144 1.629 0.899 0.664 0.705 RESID 30 (Y): -0.303 0.263 -1.363 -1.005 1.484 -0.159 RESID 31 (A): 0.830 -0.161 -0.064 0.593 -0.256 0.360 RESID 32 (V): -1.811 -0.170 -1.014 0.777 0.310 0.320 RESID 33 (E): -0.768 -0.168 0.955 0.063 -0.655 -0.163 RESID 34 (L): 0.592 -0.202 1.556 -0.362 0.663 1.054 RESID 35 (I): 3.066 -0.056 -0.498 0.544 0.811 0.810 RESID 36 (L): -3.814 -0.054 0.044 -1.312 -1.192 0.771 RESID 37 (S): 3.259 -0.173 0.134 1.339 -0.030 -0.399 RESID 38 (E): 1.919 0.112 -0.404 -0.734 -0.053 -0.285 RESID 39 (E): 3.298 -0.105 0.901 0.101 0.088 0.047 RESID 40 (D): -0.014 -0.130 -0.241 -0.457 -0.966 0.432 RESID 41 (R): -2.428 -0.185 0.734 -0.584 -2.136 -1.085 RESID 42 (S): 1.007 -0.376 0.709 0.578 -0.363 0.293 RESID 43 (Q): -0.150 0.023 0.907 -0.213 -0.666 0.161 RESID 44 (E): 1.221 -0.163 0.667 1.094 -0.077 0.071 RESID 45 (M): 1.724 0.182 0.083 -1.506 -0.091 -0.217 RESID 46 (T): 3.737 -0.220 0.104 0.052 -0.431 -0.535 RESID 47 (A): 1.032 -0.050 0.578 0.333 -0.694 0.402 RESID 48 (L): 1.941 0.217 -0.422 0.168 -0.295 0.215 RESID 49 (A): 0.589 -0.051 -0.611 0.718 -1.030 0.320 RESID 50 (T): -1.489 -0.127 -0.713 -0.152 0.337 0.297 RESID 51 (E): 1.752 0.147 1.115 0.310 0.254 0.001 RESID 52 (L): 2.864 -0.144 0.158 0.250 0.322 1.247 RESID 53 (L): 0.852 0.117 1.129 0.443 0.245 1.080 RESID 54 (D): 2.063 0.039 0.775 -0.263 -0.651 0.161 RESID 55 (T): 3.801 -0.181 0.168 0.357 0.215 0.841 RESID 56 (I): 2.670 -0.053 -0.344 -0.209 1.006 0.406 RESID 57 (E): 0.961 -0.008 0.064 -0.013 0.154 -0.221 RESID 58 (A): -0.282 -0.105 0.352 0.163 -0.518 -0.329 RESID 59 (F): 2.217 0.077 0.104 0.042 -0.098 -0.636 RESID 60 (K): -2.089 -0.151 1.077 0.594 -0.053 -0.459 RESID 61 (K): 1.469 -0.013 -0.441 -0.542 0.368 0.033 RESID 62 (E): 4.845 -0.076 0.922 0.276 -0.273 0.502 RESID 63 (I): 0.940 -0.398 0.767 1.209 -2.400 0.440 RESID 64 (G): -1.168 ----- 0.059 -0.721 ----- -0.500 RESID 65 (G): 0.816 ----- -0.446 0.449 ----- -0.367 RESID 66 (E): 2.057 0.085 0.163 -1.671 0.211 -0.492 RESID 67 (S): 5.407 -0.274 -0.639 -1.318 0.049 -0.018 RESID 68 (E): 0.157 0.078 -1.687 -2.281 0.594 -0.603 RESID 69 (A): 3.310 -0.129 -0.759 -2.052 1.158 -0.042 RESID 70 (E): 3.404 0.108 2.214 -1.546 0.216 0.667 RESID 71 (D): 1.931 0.062 -0.222 -1.884 -0.470 0.601 RESID 72 (S): 3.881 -0.400 0.955 1.027 -0.331 0.195 RESID 73 (D): -0.034 -0.153 0.765 -0.612 0.664 -0.527 RESID 74 (K): 3.268 -0.137 -0.748 -0.321 -0.737 0.405 RESID 75 (S): -0.371 -0.112 -0.473 -0.603 0.545 0.022 RESID 76 (L): 0.061 0.012 0.628 -0.765 -0.070 0.125 RESID 77 (H): 1.707 0.200 0.545 -1.480 0.503 -0.160 RESID 78 (V): 1.378 -0.180 -0.343 -0.022 -0.087 0.430 RESID 79 (M): 0.382 -0.132 2.637 0.004 1.709 0.277 RESID 80 (N): -0.042 -0.342 1.051 0.290 1.277 -0.157 RESID 81 (T): -0.897 -0.113 -1.209 -0.079 0.356 -0.004 RESID 82 (L): -1.835 -0.062 -1.701 -1.635 0.759 -0.068 RESID 83 (I): 1.029 -0.145 -1.288 -1.002 -0.263 0.178 RESID 84 (H): 0.403 0.097 0.046 -0.558 0.944 -1.476 RESID 85 (D): 2.915 -0.229 -0.970 0.083 0.113 0.472 RESID 86 (Q): -4.179 -0.116 0.642 -0.806 0.290 0.164 RESID 87 (E): 1.287 0.355 0.004 -0.635 0.116 0.165 RESID 88 (K): -0.128 -0.317 -1.499 0.632 -0.012 -0.810 RESID 89 (A): 0.241 -0.327 -1.430 0.812 0.699 0.510 RESID 90 (K): -1.171 1.394 -0.781 -0.004 1.333 -1.018 RESID 91 (I): -1.224 -0.224 0.547 -1.091 -0.322 -0.038 RESID 92 (Y): 1.362 -0.019 0.272 0.147 0.881 0.923 RESID 93 (M): -2.166 -0.056 2.412 -0.556 -1.373 -0.328 RESID 94 (L): 4.628 -0.068 -0.449 0.100 0.685 0.570 RESID 95 (N): 3.021 -0.156 0.636 0.272 ----- 0.878 RESID 96 (F): 0.932 0.205 1.075 0.544 ----- 0.054 RESID 97 (T): 0.411 -0.415 -0.717 1.086 -0.275 -0.432 RESID 98 (M): -1.113 -0.048 -0.802 0.114 0.403 0.156 RESID 99 (S): -2.110 -0.031 -0.491 1.278 -0.271 -0.387 RESID 100 (L): 2.141 -0.048 -0.459 0.840 0.245 -0.480 RESID 101 (Y): 1.334 -0.006 -0.444 1.003 2.720 0.142 RESID 102 (N): 1.811 0.029 1.348 -0.189 ----- 0.099 RESID 103 (E): -0.140 0.056 0.094 -0.051 -0.070 -0.087 RESID 104 (K): 1.385 -0.009 -0.398 -1.817 -3.013 0.882 RESID 105 (L): 2.310 -0.133 1.472 0.741 1.228 0.823 RESID 106 (K): -0.441 0.297 -0.461 0.144 -0.307 -0.742 RESID 107 (Q): 3.753 -0.037 -0.739 0.350 -1.419 0.121 RESID 108 (L): 1.443 -0.663 0.789 0.778 0.245 0.893 RESID 109 (K): 2.201 0.092 0.786 0.056 -0.107 -0.350 RESID 110 (D): 3.715 -0.356 2.226 1.375 -0.491 0.119 RESID 111 (G): 3.861 ----- ----- -2.423 ----- 1.203 RESID 112 (P): ----- 0.410 -0.846 -1.652 2.758 ----- RESID 113 (W): -0.132 -0.236 -0.735 1.587 -4.444 0.111 RESID 114 (D): 3.188 0.155 0.779 -0.637 1.177 -1.108 RESID 115 (V): -1.501 0.143 -0.267 -0.574 -0.397 -0.159 RESID 116 (M): 1.970 0.137 0.771 -1.815 -1.627 -0.340 RESID 117 (L): 4.522 0.164 0.360 -0.455 -1.252 -1.109 RESID 118 (K): -0.972 -0.124 -0.821 0.278 -0.175 -0.418 RESID 119 (R): -1.068 -0.152 0.906 0.079 -0.430 -0.301 RESID 120 (S): 0.460 0.110 -0.723 0.323 -0.027 -0.165 RESID 121 (L): 3.129 0.033 0.829 0.896 -0.529 -0.052 RESID 122 (W): 1.011 0.026 -1.686 -0.261 0.738 0.161 RESID 123 (C): 0.573 0.117 -0.071 -2.751 -1.852 0.383 RESID 124 (C): -2.437 -0.128 -0.907 0.855 0.257 0.330 RESID 125 (I): -0.214 -0.198 1.688 1.765 0.470 -0.006 RESID 126 (D): 4.563 0.099 -0.957 1.345 0.032 0.950 RESID 127 (L): 2.560 0.006 0.631 0.811 1.058 1.542 RESID 128 (I): 2.345 0.242 -1.687 -4.092 1.787 -0.270 RESID 129 (N): 4.692 0.194 0.109 -3.988 0.423 0.014 RESID 130 (I): -0.561 2.040 -1.395 -2.759 1.506 0.689 RESID 131 (D): 0.669 0.437 -1.544 -2.083 0.423 0.485 RESID 132 (K): 1.617 0.414 -1.756 -3.482 0.601 0.441 RESID 133 (L): 0.333 -0.117 -1.324 -0.474 -1.235 0.281 RESID 134 (Q): 0.241 0.166 2.565 0.306 0.827 0.314 RESID 135 (W): -0.340 0.067 -0.156 3.465 -1.320 0.392 RESID 136 (K): -0.728 -0.192 -0.408 -0.152 0.514 -1.233 RESID 137 (E): -1.497 0.050 -0.334 -0.803 -0.242 -0.175 RESID 138 (N): 0.965 0.180 -1.093 -0.620 1.407 0.659 RESID 139 (I): 0.946 0.011 -0.043 0.244 0.210 -0.144 RESID 140 (M): 1.424 -0.208 0.859 3.059 0.747 0.086 RESID 141 (L): -3.315 -0.019 -1.584 -0.101 ----- -0.647 RESID 142 (D): 0.369 -0.162 -2.508 -3.130 -0.244 -0.064 RESID 143 (L): -1.580 0.031 -2.742 -0.545 -2.088 -0.188 RESID 144 (I): -3.395 0.350 -0.655 -6.005 0.774 -0.178 RESID 145 (E): -0.508 -0.161 1.031 -0.064 -0.128 -0.123 RESID 146 (Q): -2.119 0.034 1.420 -1.005 0.924 0.943 RESID 147 (G): -0.697 -0.292 -0.665 -0.630 0.302 0.523 RESID 148 (D): 5.271 0.202 -2.930 -0.171 -0.467 0.029 RESID 149 (E): 1.417 0.055 -3.089 -0.217 -0.205 -0.308 RESID 150 (L): 1.561 -0.287 0.193 -0.262 -0.678 0.856 RESID 151 (Q): -0.610 0.301 0.377 -1.015 0.960 0.665 RESID 152 (E): 0.681 0.073 0.077 -0.175 0.128 -0.793 RESID 153 (V): -0.326 -0.102 0.733 -0.790 0.132 -0.696 RESID 154 (L): 1.791 -0.061 0.339 -0.720 0.736 -0.303 RESID 155 (A): -2.322 0.322 -0.479 -1.216 -0.186 0.163 RESID 156 (M): -1.151 0.325 -0.810 -1.996 -0.169 -0.556 RESID 157 (N): 0.763 0.444 -2.430 -3.126 0.838 -0.341 RESID 158 (N): 0.446 0.298 -2.669 -2.518 1.386 -0.764 RESID 159 (N): 2.341 0.156 -1.984 -2.310 0.341 0.733 RESID 160 (S): -1.415 0.277 -2.067 -2.453 0.804 0.855 RESID 161 (G): 5.013 0.110 -2.823 -2.471 0.339 0.236 RESID 162 (E): 3.770 0.016 -0.235 -2.784 0.853 0.531 RESID 163 (L): 6.163 -0.372 1.023 2.348 -0.378 0.616 RESID 164 (D): -1.885 0.051 -0.237 0.876 ----- 0.351 RESID 165 (D): 0.328 -0.011 -0.549 -0.114 -0.235 -0.031 RESID 166 (I): 2.470 0.083 0.036 0.646 1.798 0.027 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 195 Average Difference: -0.675 +/- 2.158 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 206 Average Difference: -0.016 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 194 Average Difference: 0.028 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 199 Average Difference: 0.165 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 177 Average Difference: -0.061 +/- 0.991 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 196 Average Difference: -0.105 +/- 0.510 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 124.113 -1.668 RESID 2 (A): HA 4.045 4.045 4.064 -0.019 RESID 2 (A): C 179.992 179.992 178.814 1.178 RESID 2 (A): CA 55.140 55.140 54.892 0.248 RESID 2 (A): CB 18.482 18.482 17.991 0.491 RESID 2 (A): H 8.545 8.545 8.585 -0.040 RESID 3 (S): N 115.544 115.544 114.179 1.365 RESID 3 (S): HA 4.030 4.030 4.123 -0.093 RESID 3 (S): C 176.584 176.584 176.443 0.141 RESID 3 (S): CA 60.748 60.748 61.998 -1.250 RESID 3 (S): CB 62.416 62.416 62.537 -0.121 RESID 3 (S): H 8.009 8.009 8.434 -0.425 RESID 4 (N): N 123.103 123.103 119.594 3.509 RESID 4 (N): HA 4.318 4.318 4.492 -0.174 RESID 4 (N): C 176.215 176.215 176.980 -0.765 RESID 4 (N): CA 55.580 55.580 55.819 -0.239 RESID 4 (N): CB 38.154 38.154 38.117 0.037 RESID 4 (N): H 7.965 7.965 7.683 0.282 RESID 5 (A): N 122.314 122.314 121.704 0.610 RESID 5 (A): HA 3.560 3.560 3.895 -0.335 RESID 5 (A): C 178.543 178.543 178.809 -0.266 RESID 5 (A): CA 55.774 55.774 55.321 0.453 RESID 5 (A): CB 17.638 17.638 18.104 -0.466 RESID 5 (A): H 8.721 8.721 7.532 1.189 RESID 6 (A): N 117.886 117.886 121.477 -3.591 RESID 6 (A): HA 3.784 3.784 4.046 -0.262 RESID 6 (A): C 180.378 180.378 179.622 0.756 RESID 6 (A): CA 55.240 55.240 54.962 0.278 RESID 6 (A): CB 17.890 17.890 17.954 -0.064 RESID 6 (A): H 7.891 7.891 7.381 0.510 RESID 7 (R): N 120.992 120.992 119.284 1.708 RESID 7 (R): HA 3.770 3.770 4.033 -0.263 RESID 7 (R): C 179.531 179.531 178.640 0.891 RESID 7 (R): CA 59.249 59.249 59.332 -0.083 RESID 7 (R): CB 29.546 29.546 30.404 -0.858 RESID 7 (R): H 7.503 7.503 7.813 -0.310 RESID 8 (V): N 123.707 123.707 119.782 3.925 RESID 8 (V): HA 3.285 3.285 3.751 -0.466 RESID 8 (V): C 177.740 177.740 178.004 -0.264 RESID 8 (V): CA 67.839 67.839 67.187 0.652 RESID 8 (V): CB 31.516 31.516 31.857 -0.341 RESID 8 (V): H 8.176 8.176 8.181 -0.005 RESID 9 (V): N 119.893 119.893 120.267 -0.374 RESID 9 (V): HA 3.286 3.286 3.573 -0.287 RESID 9 (V): C 177.535 177.535 177.662 -0.127 RESID 9 (V): CA 67.549 67.549 66.672 0.877 RESID 9 (V): CB 31.683 31.683 30.936 0.747 RESID 9 (V): H 8.329 8.329 7.708 0.621 RESID 10 (A): N 122.541 122.541 121.217 1.324 RESID 10 (A): HA 3.971 3.971 4.089 -0.118 RESID 10 (A): C 177.093 177.093 179.794 -2.701 RESID 10 (A): CA 55.448 55.448 55.486 -0.038 RESID 10 (A): CB 17.791 17.791 18.264 -0.473 RESID 10 (A): H 7.802 7.802 7.817 -0.015 RESID 11 (T): N 116.946 116.946 115.865 1.081 RESID 11 (T): HA 3.821 3.821 3.996 -0.175 RESID 11 (T): C 175.702 175.702 176.679 -0.977 RESID 11 (T): CA 66.531 66.531 66.323 0.208 RESID 11 (T): CB 68.493 68.493 68.359 0.134 RESID 11 (T): H 8.187 8.187 8.095 0.092 RESID 12 (A): N 125.357 125.357 124.060 1.297 RESID 12 (A): HA 4.003 4.003 4.069 -0.066 RESID 12 (A): C 179.401 179.401 179.361 0.040 RESID 12 (A): CA 56.083 56.083 55.328 0.755 RESID 12 (A): CB 18.855 18.855 18.213 0.642 RESID 12 (A): H 8.641 8.641 8.442 0.199 RESID 13 (K): N 117.246 117.246 117.017 0.229 RESID 13 (K): HA 3.964 3.964 4.096 -0.132 RESID 13 (K): C 180.132 180.132 178.361 1.771 RESID 13 (K): CA 58.991 58.991 59.205 -0.214 RESID 13 (K): CB 32.014 32.014 32.064 -0.050 RESID 13 (K): H 7.961 7.961 7.679 0.282 RESID 14 (D): N 122.162 122.162 119.753 2.409 RESID 14 (D): HA 4.355 4.355 4.403 -0.048 RESID 14 (D): C 179.394 179.394 178.305 1.089 RESID 14 (D): CA 57.524 57.524 56.904 0.620 RESID 14 (D): CB 39.984 39.984 40.420 -0.436 RESID 14 (D): H 7.702 7.702 7.820 -0.118 RESID 15 (F): N 119.552 119.552 118.049 1.503 RESID 15 (F): HA 4.307 4.307 4.198 0.109 RESID 15 (F): C 178.383 178.383 177.885 0.498 RESID 15 (F): CA 62.313 62.313 61.538 0.776 RESID 15 (F): CB 37.340 37.340 38.810 -1.470 RESID 15 (F): H 7.970 7.970 7.591 0.379 RESID 16 (D): N 121.464 121.464 119.603 1.861 RESID 16 (D): HA 4.016 4.016 4.450 -0.434 RESID 16 (D): C 179.923 179.923 179.229 0.694 RESID 16 (D): CA 58.030 58.030 57.321 0.709 RESID 16 (D): CB 41.407 41.407 40.178 1.229 RESID 16 (D): H 8.259 8.259 7.816 0.443 RESID 17 (K): N 118.806 118.806 120.850 -2.044 RESID 17 (K): HA 4.047 4.047 4.126 -0.079 RESID 17 (K): C 178.432 178.432 177.880 0.552 RESID 17 (K): CA 59.018 59.018 58.977 0.042 RESID 17 (K): CB 32.592 32.592 32.677 -0.085 RESID 17 (K): H 7.842 7.842 7.728 0.114 RESID 18 (V): N 110.416 110.416 116.559 -6.143 RESID 18 (V): HA 4.523 4.523 4.042 0.481 RESID 18 (V): C 176.089 176.089 175.621 0.468 RESID 18 (V): CA 60.797 60.797 62.876 -2.079 RESID 18 (V): CB 31.194 31.194 32.055 -0.861 RESID 18 (V): H 7.198 7.198 7.303 -0.105 RESID 19 (G): N 109.008 109.008 107.972 1.036 RESID 19 (G): C 175.070 175.070 174.580 0.490 RESID 19 (G): CA 45.842 45.842 45.392 0.450 RESID 19 (G): H 7.731 7.731 7.637 0.094 RESID 20 (L): N 125.244 125.244 123.169 2.075 RESID 20 (L): HA 4.938 4.938 4.601 0.337 RESID 20 (L): C 177.890 177.890 176.976 0.914 RESID 20 (L): CA 52.674 52.674 53.304 -0.630 RESID 20 (L): CB 40.239 40.239 40.052 0.187 RESID 20 (L): H 8.102 8.102 8.293 -0.191 RESID 21 (G): N 108.031 108.031 110.035 -2.004 RESID 21 (G): C 176.174 176.174 175.897 0.277 RESID 21 (G): CA 47.352 47.352 47.403 -0.051 RESID 21 (G): H 8.046 8.046 8.067 -0.021 RESID 22 (I): N 121.173 121.173 121.930 -0.757 RESID 22 (I): HA 3.944 3.944 3.725 0.219 RESID 22 (I): C 176.119 176.119 177.679 -1.560 RESID 22 (I): CA 61.179 61.179 64.745 -3.566 RESID 22 (I): CB 35.934 35.934 37.836 -1.902 RESID 22 (I): H 8.395 8.395 8.116 0.279 RESID 23 (I): N 120.647 120.647 120.024 0.623 RESID 23 (I): HA 3.713 3.713 3.797 -0.084 RESID 23 (I): C 178.458 178.458 178.595 -0.137 RESID 23 (I): CA 64.266 64.266 62.407 1.859 RESID 23 (I): CB 36.272 36.272 36.161 0.111 RESID 23 (I): H 6.824 6.824 7.327 -0.503 RESID 24 (G): N 103.326 103.326 107.908 -4.582 RESID 24 (G): C 174.914 174.914 175.617 -0.703 RESID 24 (G): CA 47.998 47.998 47.064 0.934 RESID 24 (G): H 7.412 7.412 7.894 -0.481 RESID 25 (Y): N 124.188 124.188 124.098 0.090 RESID 25 (Y): HA 3.734 3.734 3.761 -0.027 RESID 25 (Y): C 176.055 176.055 177.184 -1.129 RESID 25 (Y): CA 60.962 60.962 60.654 0.308 RESID 25 (Y): CB 37.888 37.888 37.655 0.233 RESID 25 (Y): H 7.861 7.861 8.254 -0.393 RESID 26 (Y): N 117.390 117.390 117.360 0.030 RESID 26 (Y): HA 3.881 3.881 3.905 -0.024 RESID 26 (Y): C 178.653 178.653 177.952 0.701 RESID 26 (Y): CA 64.270 64.270 62.462 1.808 RESID 26 (Y): CB 37.453 37.453 38.231 -0.778 RESID 26 (Y): H 7.594 7.594 7.583 0.011 RESID 27 (L): N 118.536 118.536 119.756 -1.220 RESID 27 (L): HA 4.277 4.277 3.806 0.471 RESID 27 (L): C 179.025 179.025 179.044 -0.019 RESID 27 (L): CA 58.382 58.382 58.067 0.315 RESID 27 (L): CB 42.595 42.595 41.126 1.469 RESID 27 (L): H 8.226 8.226 7.841 0.385 RESID 28 (Q): N 119.110 119.110 117.850 1.260 RESID 28 (Q): HA 3.665 3.665 3.828 -0.163 RESID 28 (Q): C 177.406 177.406 178.354 -0.948 RESID 28 (Q): CA 60.626 60.626 58.996 1.630 RESID 28 (Q): CB 28.959 28.959 28.559 0.400 RESID 28 (Q): H 8.007 8.007 8.290 -0.283 RESID 29 (L): N 121.623 121.623 120.819 0.804 RESID 29 (L): HA 3.718 3.718 3.850 -0.132 RESID 29 (L): C 179.706 179.706 177.999 1.707 RESID 29 (L): CA 58.382 58.382 57.449 0.933 RESID 29 (L): CB 42.114 42.114 41.416 0.698 RESID 29 (L): H 7.938 7.938 7.264 0.674 RESID 30 (Y): N 120.084 120.084 120.397 -0.313 RESID 30 (Y): HA 4.132 4.132 3.838 0.294 RESID 30 (Y): C 175.611 175.611 176.932 -1.321 RESID 30 (Y): CA 58.951 58.951 60.816 -1.865 RESID 30 (Y): CB 39.302 39.302 37.936 1.366 RESID 30 (Y): H 7.974 7.974 8.101 -0.127 RESID 31 (A): N 121.802 121.802 121.408 0.394 RESID 31 (A): HA 3.343 3.343 3.570 -0.227 RESID 31 (A): C 178.911 178.911 178.993 -0.082 RESID 31 (A): CA 55.429 55.429 54.862 0.567 RESID 31 (A): CB 17.895 17.895 18.145 -0.251 RESID 31 (A): H 8.504 8.504 8.118 0.386 RESID 32 (V): N 116.528 116.528 118.787 -2.259 RESID 32 (V): HA 3.249 3.249 3.322 -0.073 RESID 32 (V): C 176.963 176.963 177.800 -0.837 RESID 32 (V): CA 67.723 67.723 67.079 0.644 RESID 32 (V): CB 31.403 31.403 31.691 -0.288 RESID 32 (V): H 8.027 8.027 7.676 0.351 RESID 33 (E): N 118.609 118.609 119.087 -0.478 RESID 33 (E): HA 3.804 3.804 3.935 -0.131 RESID 33 (E): C 180.234 180.234 179.019 1.215 RESID 33 (E): CA 59.446 59.446 59.335 0.111 RESID 33 (E): CB 28.711 28.711 29.474 -0.763 RESID 33 (E): H 7.299 7.299 7.452 -0.153 RESID 34 (L): N 120.831 120.831 120.276 0.555 RESID 34 (L): HA 3.702 3.702 3.844 -0.142 RESID 34 (L): C 180.024 180.024 178.476 1.548 RESID 34 (L): CA 57.815 57.815 58.150 -0.335 RESID 34 (L): CB 42.097 42.097 41.409 0.688 RESID 34 (L): H 8.168 8.168 7.143 1.025 RESID 35 (I): N 120.733 120.733 117.500 3.233 RESID 35 (I): HA 3.589 3.589 3.516 0.073 RESID 35 (I): C 178.501 178.501 178.693 -0.192 RESID 35 (I): CA 65.363 65.363 64.968 0.395 RESID 35 (I): CB 38.960 38.960 37.997 0.963 RESID 35 (I): H 8.064 8.064 7.353 0.711 RESID 36 (L): N 115.519 115.519 119.141 -3.622 RESID 36 (L): HA 3.958 3.958 3.996 -0.038 RESID 36 (L): C 178.244 178.244 178.207 0.037 RESID 36 (L): CA 56.069 56.069 57.432 -1.363 RESID 36 (L): CB 40.528 40.528 41.608 -1.080 RESID 36 (L): H 8.370 8.370 7.618 0.752 RESID 37 (S): N 113.976 113.976 111.114 2.862 RESID 37 (S): HA 4.197 4.197 4.401 -0.204 RESID 37 (S): C 173.934 173.934 174.103 -0.169 RESID 37 (S): CA 60.204 60.204 59.609 0.595 RESID 37 (S): CB 63.507 63.507 63.689 -0.182 RESID 37 (S): H 7.523 7.523 7.844 -0.321 RESID 38 (E): N 123.219 123.219 121.266 1.953 RESID 38 (E): HA 4.426 4.426 4.382 0.044 RESID 38 (E): C 175.767 175.767 176.064 -0.297 RESID 38 (E): CA 55.046 55.046 55.575 -0.529 RESID 38 (E): CB 30.395 30.395 30.346 0.049 RESID 38 (E): H 7.185 7.185 7.435 -0.250 RESID 39 (E): N 126.955 126.955 124.792 2.163 RESID 39 (E): HA 3.985 3.985 4.097 -0.112 RESID 39 (E): C 176.861 176.861 175.919 0.942 RESID 39 (E): CA 58.331 58.331 58.232 0.099 RESID 39 (E): CB 30.008 30.008 30.102 -0.094 RESID 39 (E): H 8.632 8.632 8.682 -0.050 RESID 40 (D): N 119.763 119.763 119.552 0.211 RESID 40 (D): HA 4.616 4.616 4.750 -0.134 RESID 40 (D): C 174.989 174.989 175.213 -0.224 RESID 40 (D): CA 53.281 53.281 54.050 -0.770 RESID 40 (D): CB 39.814 39.814 40.930 -1.116 RESID 40 (D): H 8.560 8.560 8.115 0.445 RESID 41 (R): N 119.595 119.595 122.441 -2.846 RESID 41 (R): HA 4.390 4.390 4.590 -0.200 RESID 41 (R): C 175.553 175.553 174.748 0.805 RESID 41 (R): CA 54.707 54.707 55.280 -0.573 RESID 41 (R): CB 31.865 31.865 33.839 -1.974 RESID 41 (R): H 7.443 7.443 8.551 -1.108 RESID 42 (S): N 119.463 119.463 117.944 1.519 RESID 42 (S): HA 4.381 4.381 4.793 -0.412 RESID 42 (S): C 175.361 175.361 175.278 0.083 RESID 42 (S): CA 57.137 57.137 56.136 1.001 RESID 42 (S): CB 65.166 65.166 65.930 -0.764 RESID 42 (S): H 8.556 8.556 8.220 0.336 RESID 43 (Q): N 122.535 122.535 121.288 1.247 RESID 43 (Q): HA 4.018 4.018 3.943 0.075 RESID 43 (Q): C 178.768 178.768 178.297 0.471 RESID 43 (Q): CA 59.073 59.073 59.608 -0.535 RESID 43 (Q): CB 27.871 27.871 28.493 -0.622 RESID 43 (Q): H 9.087 9.087 8.917 0.170 RESID 44 (E): N 120.308 120.308 120.012 0.296 RESID 44 (E): HA 3.982 3.982 4.140 -0.158 RESID 44 (E): C 179.737 179.737 178.560 1.177 RESID 44 (E): CA 60.142 60.142 59.008 1.134 RESID 44 (E): CB 28.801 28.801 28.980 -0.179 RESID 44 (E): H 8.958 8.958 8.572 0.386 RESID 45 (M): N 120.968 120.968 118.576 2.392 RESID 45 (M): HA 4.432 4.432 4.155 0.277 RESID 45 (M): C 178.153 178.153 178.695 -0.542 RESID 45 (M): CA 57.117 57.117 59.326 -2.209 RESID 45 (M): CB 32.517 32.517 32.771 -0.254 RESID 45 (M): H 7.740 7.740 7.931 -0.191 RESID 46 (T): N 120.159 120.159 115.897 4.262 RESID 46 (T): HA 3.620 3.620 3.958 -0.338 RESID 46 (T): C 176.389 176.389 176.382 0.007 RESID 46 (T): CA 67.416 67.416 66.775 0.641 RESID 46 (T): CB 68.208 68.208 68.496 -0.288 RESID 46 (T): H 8.190 8.190 8.654 -0.464 RESID 47 (A): N 124.729 124.729 123.941 0.788 RESID 47 (A): HA 4.060 4.060 4.136 -0.076 RESID 47 (A): C 179.554 179.554 179.270 0.284 RESID 47 (A): CA 55.195 55.195 54.834 0.360 RESID 47 (A): CB 17.654 17.654 18.152 -0.498 RESID 47 (A): H 8.292 8.292 7.920 0.372 RESID 48 (L): N 122.244 122.244 120.828 1.416 RESID 48 (L): HA 4.195 4.195 4.062 0.133 RESID 48 (L): C 178.022 178.022 178.479 -0.457 RESID 48 (L): CA 57.695 57.695 57.474 0.221 RESID 48 (L): CB 41.236 41.236 41.673 -0.437 RESID 48 (L): H 7.723 7.723 7.865 -0.142 RESID 49 (A): N 120.883 120.883 120.261 0.622 RESID 49 (A): HA 3.854 3.854 3.907 -0.053 RESID 49 (A): C 178.770 178.770 179.359 -0.589 RESID 49 (A): CA 55.836 55.836 55.125 0.711 RESID 49 (A): CB 17.137 17.137 18.165 -1.028 RESID 49 (A): H 8.210 8.210 7.921 0.289 RESID 50 (T): N 113.676 113.676 114.831 -1.155 RESID 50 (T): HA 3.765 3.765 3.898 -0.133 RESID 50 (T): C 175.836 175.836 176.289 -0.453 RESID 50 (T): CA 66.975 66.975 67.661 -0.686 RESID 50 (T): CB 68.976 68.976 68.364 0.612 RESID 50 (T): H 7.891 7.891 7.551 0.340 RESID 51 (E): N 123.445 123.445 122.481 0.964 RESID 51 (E): HA 4.221 4.221 4.037 0.184 RESID 51 (E): C 179.906 179.906 178.722 1.184 RESID 51 (E): CA 59.436 59.436 59.218 0.218 RESID 51 (E): CB 29.498 29.498 29.548 -0.050 RESID 51 (E): H 7.877 7.877 7.688 0.189 RESID 52 (L): N 121.629 121.629 119.195 2.434 RESID 52 (L): HA 3.907 3.907 4.029 -0.122 RESID 52 (L): C 178.993 178.993 179.130 -0.137 RESID 52 (L): CA 57.840 57.840 57.540 0.300 RESID 52 (L): CB 42.076 42.076 41.773 0.303 RESID 52 (L): H 8.670 8.670 7.434 1.236 RESID 53 (L): N 119.996 119.996 119.999 -0.003 RESID 53 (L): HA 3.949 3.949 3.791 0.158 RESID 53 (L): C 179.950 179.950 178.991 0.959 RESID 53 (L): CA 58.480 58.480 58.051 0.429 RESID 53 (L): CB 41.341 41.341 41.038 0.303 RESID 53 (L): H 8.336 8.336 7.553 0.783 RESID 54 (D): N 120.632 120.632 118.982 1.650 RESID 54 (D): HA 4.409 4.409 4.442 -0.033 RESID 54 (D): C 179.383 179.383 178.901 0.482 RESID 54 (D): CA 57.510 57.510 57.360 0.150 RESID 54 (D): CB 40.275 40.275 40.066 0.209 RESID 54 (D): H 7.884 7.884 7.785 0.099 RESID 55 (T): N 121.006 121.006 117.611 3.395 RESID 55 (T): HA 3.923 3.923 4.103 -0.180 RESID 55 (T): C 177.066 177.066 176.821 0.245 RESID 55 (T): CA 67.018 67.018 66.611 0.407 RESID 55 (T): CB 68.725 68.725 68.628 0.097 RESID 55 (T): H 8.279 8.279 7.476 0.803 RESID 56 (I): N 125.465 125.465 122.805 2.660 RESID 56 (I): HA 3.748 3.748 3.785 -0.037 RESID 56 (I): C 177.879 177.879 178.062 -0.183 RESID 56 (I): CA 65.765 65.765 65.804 -0.039 RESID 56 (I): CB 38.646 38.646 37.729 0.917 RESID 56 (I): H 8.872 8.872 8.547 0.325 RESID 57 (E): N 119.951 119.951 119.391 0.560 RESID 57 (E): HA 4.034 4.034 3.985 0.049 RESID 57 (E): C 179.357 179.357 179.160 0.197 RESID 57 (E): CA 59.241 59.241 59.758 -0.517 RESID 57 (E): CB 29.226 29.226 29.432 -0.206 RESID 57 (E): H 8.024 8.024 7.994 0.030 RESID 58 (A): N 122.402 122.402 122.864 -0.462 RESID 58 (A): HA 4.044 4.044 4.143 -0.099 RESID 58 (A): C 180.049 180.049 179.661 0.388 RESID 58 (A): CA 55.167 55.167 55.063 0.104 RESID 58 (A): CB 17.836 17.836 18.382 -0.546 RESID 58 (A): H 8.026 8.026 8.306 -0.280 RESID 59 (F): N 122.034 122.034 120.354 1.680 RESID 59 (F): HA 4.165 4.165 4.213 -0.048 RESID 59 (F): C 177.169 177.169 177.272 -0.103 RESID 59 (F): CA 61.373 61.373 61.309 0.064 RESID 59 (F): CB 39.384 39.384 39.676 -0.292 RESID 59 (F): H 8.243 8.243 8.823 -0.580 RESID 60 (K): N 117.415 117.415 119.706 -2.291 RESID 60 (K): HA 3.490 3.490 3.694 -0.204 RESID 60 (K): C 179.705 179.705 178.727 0.978 RESID 60 (K): CA 60.051 60.051 59.453 0.598 RESID 60 (K): CB 32.376 32.376 32.533 -0.157 RESID 60 (K): H 7.978 7.978 8.545 -0.567 RESID 61 (K): N 119.540 119.540 117.819 1.721 RESID 61 (K): HA 3.942 3.942 3.962 -0.020 RESID 61 (K): C 178.728 178.728 178.776 -0.048 RESID 61 (K): CA 58.878 58.878 59.417 -0.539 RESID 61 (K): CB 32.626 32.626 32.257 0.369 RESID 61 (K): H 7.853 7.853 8.152 -0.299 RESID 62 (E): N 121.166 121.166 117.167 3.999 RESID 62 (E): HA 3.933 3.933 4.024 -0.091 RESID 62 (E): C 178.405 178.405 177.275 1.130 RESID 62 (E): CA 58.655 58.655 58.428 0.226 RESID 62 (E): CB 29.439 29.439 29.640 -0.201 RESID 62 (E): H 7.956 7.956 7.506 0.450 RESID 63 (I): N 117.896 117.896 116.966 0.930 RESID 63 (I): HA 3.707 3.707 4.146 -0.439 RESID 63 (I): C 177.438 177.438 176.690 0.748 RESID 63 (I): CA 61.473 61.473 60.291 1.182 RESID 63 (I): CB 36.546 36.546 38.926 -2.380 RESID 63 (I): H 7.652 7.652 7.373 0.279 RESID 64 (G): N 108.028 108.028 109.535 -1.507 RESID 64 (G): C 175.261 175.261 175.256 0.005 RESID 64 (G): CA 45.891 45.891 46.801 -0.910 RESID 64 (G): H 7.654 7.654 8.170 -0.516 RESID 65 (G): N 108.488 108.488 107.566 0.922 RESID 65 (G): C 174.844 174.844 175.281 -0.437 RESID 65 (G): CA 45.608 45.608 45.111 0.497 RESID 65 (G): H 7.817 7.817 8.208 -0.391 RESID 66 (E): N 121.078 121.078 118.756 2.322 RESID 66 (E): HA 4.167 4.167 4.094 0.073 RESID 66 (E): C 177.218 177.218 176.895 0.323 RESID 66 (E): CA 57.075 57.075 58.783 -1.708 RESID 66 (E): CB 30.015 30.015 29.862 0.153 RESID 66 (E): H 8.195 8.195 8.683 -0.488 RESID 67 (S): N 116.370 116.370 110.307 6.063 RESID 67 (S): HA 4.187 4.187 4.477 -0.290 RESID 67 (S): C 174.670 174.670 175.193 -0.523 RESID 67 (S): CA 58.875 58.875 60.162 -1.287 RESID 67 (S): CB 63.783 63.783 63.704 0.079 RESID 67 (S): H 8.205 8.205 8.195 0.010 RESID 68 (E): N 122.388 122.388 122.315 0.073 RESID 68 (E): HA 4.173 4.173 4.098 0.075 RESID 68 (E): C 176.364 176.364 177.962 -1.598 RESID 68 (E): CA 56.734 56.734 58.921 -2.187 RESID 68 (E): CB 29.986 29.986 29.376 0.610 RESID 68 (E): H 8.170 8.170 8.746 -0.576 RESID 69 (A): N 124.265 124.265 121.178 3.087 RESID 69 (A): HA 4.212 4.212 4.053 0.159 RESID 69 (A): C 178.042 178.042 179.126 -1.084 RESID 69 (A): CA 52.468 52.468 55.022 -2.554 RESID 69 (A): CB 19.411 19.411 18.259 1.152 RESID 69 (A): H 7.931 7.931 8.277 -0.346 RESID 70 (E): N 121.086 121.086 117.375 3.711 RESID 70 (E): HA 4.110 4.110 4.040 0.070 RESID 70 (E): C 180.047 180.047 178.586 1.461 RESID 70 (E): CA 57.325 57.325 58.912 -1.587 RESID 70 (E): CB 29.969 29.969 28.788 1.181 RESID 70 (E): H 8.447 8.447 7.776 0.671 RESID 71 (D): N 120.210 120.210 118.606 1.604 RESID 71 (D): HA 4.545 4.545 4.537 0.008 RESID 71 (D): C 176.385 176.385 176.899 -0.514 RESID 71 (D): CA 54.149 54.149 56.451 -2.302 RESID 71 (D): CB 40.756 40.756 41.242 -0.486 RESID 71 (D): H 8.308 8.308 7.644 0.664 RESID 72 (S): N 116.137 116.137 111.833 4.304 RESID 72 (S): HA 4.259 4.259 4.525 -0.266 RESID 72 (S): C 174.578 174.578 173.128 1.450 RESID 72 (S): CA 58.851 58.851 58.192 0.659 RESID 72 (S): CB 63.870 63.870 63.179 0.690 RESID 72 (S): H 7.954 7.954 7.509 0.445 RESID 73 (D): N 122.500 122.500 125.589 -3.089 RESID 73 (D): HA 4.534 4.534 4.285 0.249 RESID 73 (D): C 176.903 176.903 177.709 -0.806 RESID 73 (D): CA 54.442 54.442 56.655 -2.213 RESID 73 (D): CB 41.253 41.253 40.875 0.378 RESID 73 (D): H 8.384 8.384 8.806 -0.422 RESID 74 (K): N 123.374 123.374 119.356 4.018 RESID 74 (K): HA 4.099 4.099 3.972 0.127 RESID 74 (K): C 177.606 177.606 178.949 -1.343 RESID 74 (K): CA 57.527 57.527 59.934 -2.407 RESID 74 (K): CB 32.115 32.115 32.139 -0.024 RESID 74 (K): H 8.338 8.338 8.445 -0.107 RESID 75 (S): N 116.404 116.404 114.964 1.440 RESID 75 (S): HA 4.190 4.190 4.254 -0.064 RESID 75 (S): C 176.030 176.030 176.869 -0.839 RESID 75 (S): CA 60.560 60.560 60.892 -0.332 RESID 75 (S): CB 62.971 62.971 63.293 -0.322 RESID 75 (S): H 8.409 8.409 7.697 0.712 RESID 76 (L): N 123.753 123.753 123.691 0.062 RESID 76 (L): HA 4.121 4.121 4.026 0.095 RESID 76 (L): C 178.263 178.263 178.034 0.229 RESID 76 (L): CA 56.665 56.665 56.982 -0.317 RESID 76 (L): CB 41.538 41.538 41.663 -0.125 RESID 76 (L): H 8.068 8.068 8.317 -0.249 RESID 77 (H): N 120.235 120.235 119.472 0.763 RESID 77 (H): HA 4.372 4.372 4.169 0.203 RESID 77 (H): C 177.974 177.974 177.554 0.420 RESID 77 (H): CA 58.504 58.504 60.008 -1.504 RESID 77 (H): CB 30.124 30.124 29.748 0.376 RESID 77 (H): H 7.955 7.955 8.779 -0.824 RESID 78 (V): N 121.721 121.721 120.262 1.459 RESID 78 (V): HA 3.612 3.612 3.642 -0.030 RESID 78 (V): C 177.688 177.688 177.757 -0.069 RESID 78 (V): CA 65.817 65.817 65.834 -0.017 RESID 78 (V): CB 31.729 31.729 31.413 0.316 RESID 78 (V): H 7.953 7.953 7.477 0.476 RESID 79 (M): N 119.138 119.138 119.171 -0.033 RESID 79 (M): HA 3.879 3.879 3.944 -0.065 RESID 79 (M): C 180.609 180.609 178.054 2.555 RESID 79 (M): CA 59.210 59.210 59.303 -0.093 RESID 79 (M): CB 34.157 34.157 32.212 1.945 RESID 79 (M): H 8.132 8.132 7.877 0.255 RESID 80 (N): N 117.000 117.000 117.422 -0.422 RESID 80 (N): HA 4.161 4.161 4.587 -0.426 RESID 80 (N): C 178.212 178.212 177.614 0.598 RESID 80 (N): CA 56.827 56.827 56.145 0.682 RESID 80 (N): CB 38.920 38.920 37.586 1.334 RESID 80 (N): H 8.195 8.195 8.512 -0.317 RESID 81 (T): N 116.021 116.021 117.510 -1.489 RESID 81 (T): HA 3.975 3.975 3.945 0.030 RESID 81 (T): C 175.237 175.237 176.364 -1.127 RESID 81 (T): CA 66.507 66.507 66.383 0.124 RESID 81 (T): CB 68.813 68.813 68.577 0.236 RESID 81 (T): H 7.952 7.952 7.819 0.133 RESID 82 (L): N 119.041 119.041 120.402 -1.361 RESID 82 (L): HA 4.040 4.040 4.105 -0.065 RESID 82 (L): C 177.541 177.541 178.254 -0.713 RESID 82 (L): CA 56.468 56.468 57.632 -1.164 RESID 82 (L): CB 42.247 42.247 41.939 0.308 RESID 82 (L): H 7.655 7.655 7.526 0.129 RESID 83 (I): N 118.063 118.063 115.198 2.865 RESID 83 (I): HA 3.805 3.805 3.966 -0.161 RESID 83 (I): C 176.681 176.681 178.308 -1.627 RESID 83 (I): CA 63.188 63.188 63.703 -0.515 RESID 83 (I): CB 37.939 37.939 38.494 -0.555 RESID 83 (I): H 7.455 7.455 7.187 0.268 RESID 84 (H): N 116.118 116.118 116.412 -0.294 RESID 84 (H): HA 4.568 4.568 4.454 0.114 RESID 84 (H): C 175.568 175.568 175.486 0.082 RESID 84 (H): CA 58.425 58.425 58.895 -0.470 RESID 84 (H): CB 31.801 31.801 30.837 0.964 RESID 84 (H): H 7.168 7.168 8.877 -1.709 RESID 85 (D): N 122.411 122.411 119.804 2.607 RESID 85 (D): HA 4.546 4.546 4.724 -0.178 RESID 85 (D): C 175.527 175.527 176.826 -1.299 RESID 85 (D): CA 53.215 53.215 53.375 -0.160 RESID 85 (D): CB 40.936 40.936 40.760 0.176 RESID 85 (D): H 8.576 8.576 7.962 0.614 RESID 86 (Q): N 122.561 122.561 126.776 -4.215 RESID 86 (Q): HA 4.077 4.077 4.226 -0.149 RESID 86 (Q): C 178.518 178.518 178.184 0.334 RESID 86 (Q): CA 57.816 57.816 58.675 -0.859 RESID 86 (Q): CB 29.165 29.165 28.818 0.347 RESID 86 (Q): H 8.715 8.715 8.494 0.221 RESID 87 (E): N 121.616 121.616 120.299 1.317 RESID 87 (E): HA 4.042 4.042 3.701 0.341 RESID 87 (E): C 178.154 178.154 178.211 -0.057 RESID 87 (E): CA 59.051 59.051 59.602 -0.551 RESID 87 (E): CB 29.231 29.231 29.011 0.220 RESID 87 (E): H 8.073 8.073 7.860 0.213 RESID 88 (K): N 119.006 119.006 119.213 -0.207 RESID 88 (K): HA 3.754 3.754 4.036 -0.282 RESID 88 (K): C 177.129 177.129 178.623 -1.494 RESID 88 (K): CA 59.721 59.721 59.129 0.592 RESID 88 (K): CB 32.253 32.253 32.226 0.027 RESID 88 (K): H 7.525 7.525 8.344 -0.819 RESID 89 (A): N 121.945 121.945 121.462 0.483 RESID 89 (A): HA 3.734 3.734 4.038 -0.304 RESID 89 (A): C 177.545 177.545 178.949 -1.404 RESID 89 (A): CA 55.977 55.977 55.132 0.845 RESID 89 (A): CB 18.763 18.763 18.039 0.724 RESID 89 (A): H 8.472 8.472 7.833 0.639 RESID 90 (K): N 117.743 117.743 118.818 -1.075 RESID 90 (K): HA 4.015 4.015 2.626 1.389 RESID 90 (K): C 177.667 177.667 178.502 -0.835 RESID 90 (K): CA 58.703 58.703 58.517 0.186 RESID 90 (K): CB 32.779 32.779 31.312 1.466 RESID 90 (K): H 6.684 6.684 7.412 -0.728 RESID 91 (I): N 117.216 117.216 118.755 -1.539 RESID 91 (I): HA 3.414 3.414 3.595 -0.181 RESID 91 (I): C 178.422 178.422 177.912 0.510 RESID 91 (I): CA 64.094 64.094 64.959 -0.865 RESID 91 (I): CB 37.481 37.481 37.764 -0.283 RESID 91 (I): H 7.196 7.196 7.294 -0.098 RESID 92 (Y): N 122.201 122.201 120.800 1.401 RESID 92 (Y): HA 4.047 4.047 4.055 -0.008 RESID 92 (Y): C 177.726 177.726 177.423 0.303 RESID 92 (Y): CA 61.771 61.771 61.531 0.241 RESID 92 (Y): CB 39.295 39.295 38.421 0.874 RESID 92 (Y): H 8.466 8.466 7.471 0.995 RESID 93 (M): N 117.420 117.420 119.541 -2.121 RESID 93 (M): HA 3.896 3.896 3.944 -0.048 RESID 93 (M): C 180.221 180.221 177.828 2.393 RESID 93 (M): CA 57.586 57.586 58.027 -0.441 RESID 93 (M): CB 30.854 30.854 32.252 -1.398 RESID 93 (M): H 8.269 8.269 8.517 -0.248 RESID 94 (L): N 125.183 125.183 120.261 4.922 RESID 94 (L): HA 3.826 3.826 3.868 -0.042 RESID 94 (L): C 177.787 177.787 178.130 -0.343 RESID 94 (L): CA 58.729 58.729 58.504 0.225 RESID 94 (L): CB 42.188 42.188 41.435 0.753 RESID 94 (L): H 8.733 8.733 8.325 0.408 RESID 95 (N): N 121.517 121.517 118.478 3.039 RESID 95 (N): HA 4.184 4.184 4.334 -0.150 RESID 95 (N): C 178.481 178.481 177.286 1.195 RESID 95 (N): CA 56.312 56.312 56.048 0.264 RESID 95 (N): H 8.951 8.951 7.858 1.093 RESID 96 (F): N 122.778 122.778 121.120 1.658 RESID 96 (F): HA 4.341 4.341 4.261 0.080 RESID 96 (F): C 177.925 177.925 177.694 0.231 RESID 96 (F): CA 62.427 62.427 61.481 0.946 RESID 96 (F): H 8.454 8.454 8.074 0.380 RESID 97 (T): N 117.115 117.115 116.405 0.710 RESID 97 (T): HA 3.369 3.369 3.823 -0.454 RESID 97 (T): C 176.185 176.185 176.589 -0.404 RESID 97 (T): CA 68.090 68.090 66.797 1.292 RESID 97 (T): CB 68.087 68.087 68.341 -0.254 RESID 97 (T): H 8.209 8.209 8.634 -0.425 RESID 98 (M): N 119.373 119.373 120.611 -1.238 RESID 98 (M): HA 4.360 4.360 4.236 0.124 RESID 98 (M): C 177.887 177.887 178.307 -0.420 RESID 98 (M): CA 58.143 58.143 57.252 0.891 RESID 98 (M): CB 31.948 31.948 31.145 0.803 RESID 98 (M): H 8.958 8.958 8.806 0.152 RESID 99 (S): N 114.517 114.517 116.412 -1.895 RESID 99 (S): HA 4.043 4.043 4.051 -0.008 RESID 99 (S): C 176.195 176.195 176.692 -0.497 RESID 99 (S): CA 62.481 62.481 61.456 1.026 RESID 99 (S): CB 62.692 62.692 63.121 -0.429 RESID 99 (S): H 7.708 7.708 8.730 -1.022 RESID 100 (L): N 125.126 125.126 123.342 1.784 RESID 100 (L): HA 3.913 3.913 3.931 -0.018 RESID 100 (L): C 177.327 177.327 178.131 -0.804 RESID 100 (L): CA 58.005 58.005 57.458 0.547 RESID 100 (L): CB 41.841 41.841 41.365 0.476 RESID 100 (L): H 7.277 7.277 7.745 -0.468 RESID 101 (Y): N 120.940 120.940 119.638 1.302 RESID 101 (Y): HA 4.143 4.143 4.210 -0.067 RESID 101 (Y): C 176.784 176.784 177.407 -0.623 RESID 101 (Y): CA 61.543 61.543 60.119 1.424 RESID 101 (Y): CB 40.909 40.909 38.215 2.694 RESID 101 (Y): H 8.858 8.858 8.681 0.177 RESID 102 (N): N 119.067 119.067 117.199 1.868 RESID 102 (N): HA 4.116 4.116 4.095 0.021 RESID 102 (N): C 178.713 178.713 177.437 1.276 RESID 102 (N): CA 55.734 55.734 55.909 -0.175 RESID 102 (N): H 8.700 8.700 8.739 -0.039 RESID 103 (E): N 119.558 119.558 119.451 0.107 RESID 103 (E): HA 3.944 3.944 3.960 -0.016 RESID 103 (E): C 179.012 179.012 178.939 0.073 RESID 103 (E): CA 59.506 59.506 59.226 0.280 RESID 103 (E): CB 29.349 29.349 29.130 0.219 RESID 103 (E): H 7.599 7.599 7.832 -0.233 RESID 104 (K): N 120.218 120.218 119.073 1.145 RESID 104 (K): HA 4.051 4.051 4.115 -0.064 RESID 104 (K): C 178.477 178.477 179.193 -0.716 RESID 104 (K): CA 56.534 56.534 58.056 -1.522 RESID 104 (K): CB 29.108 29.108 32.106 -2.998 RESID 104 (K): H 8.311 8.311 7.435 0.876 RESID 105 (L): N 122.110 122.110 119.891 2.219 RESID 105 (L): HA 3.774 3.774 3.842 -0.068 RESID 105 (L): C 180.224 180.224 178.728 1.496 RESID 105 (L): CA 58.148 58.148 57.510 0.638 RESID 105 (L): CB 42.394 42.394 41.152 1.242 RESID 105 (L): H 8.604 8.604 7.840 0.764 RESID 106 (K): N 119.031 119.031 119.442 -0.411 RESID 106 (K): HA 4.035 4.035 3.784 0.251 RESID 106 (K): C 178.496 178.496 178.912 -0.416 RESID 106 (K): CA 59.820 59.820 59.461 0.359 RESID 106 (K): CB 31.956 31.956 32.128 -0.172 RESID 106 (K): H 7.339 7.339 7.903 -0.564 RESID 107 (Q): N 121.417 121.417 117.853 3.564 RESID 107 (Q): HA 3.744 3.744 3.776 -0.032 RESID 107 (Q): C 178.103 178.103 178.831 -0.728 RESID 107 (Q): CA 58.582 58.582 58.236 0.346 RESID 107 (Q): CB 26.969 26.969 28.354 -1.385 RESID 107 (Q): H 7.590 7.590 7.448 0.142 RESID 108 (L): N 120.629 120.629 119.257 1.372 RESID 108 (L): HA 3.806 3.806 4.435 -0.629 RESID 108 (L): C 178.978 178.978 178.196 0.782 RESID 108 (L): CA 58.306 58.306 57.562 0.744 RESID 108 (L): CB 42.112 42.112 41.811 0.301 RESID 108 (L): H 8.450 8.450 7.627 0.823 RESID 109 (K): N 119.584 119.584 117.357 2.227 RESID 109 (K): HA 4.166 4.166 4.078 0.088 RESID 109 (K): C 177.859 177.859 177.083 0.776 RESID 109 (K): CA 58.746 58.746 58.693 0.053 RESID 109 (K): CB 32.637 32.637 32.753 -0.116 RESID 109 (K): H 7.295 7.295 7.696 -0.401 RESID 110 (D): N 116.950 116.950 113.227 3.723 RESID 110 (D): HA 4.604 4.604 4.970 -0.366 RESID 110 (D): C 177.157 177.157 174.971 2.186 RESID 110 (D): CA 55.768 55.768 54.398 1.370 RESID 110 (D): CB 42.724 42.724 43.270 -0.546 RESID 110 (D): H 7.807 7.807 7.722 0.085 RESID 111 (G): N 114.046 114.046 110.125 3.921 RESID 111 (G): CA 41.845 41.845 44.243 -2.398 RESID 111 (G): H 8.554 8.554 7.363 1.191 RESID 112 (P): HA 4.552 4.552 4.139 0.413 RESID 112 (P): C 174.967 174.967 175.738 -0.771 RESID 112 (P): CA 61.222 61.222 62.733 -1.511 RESID 112 (P): CB 35.056 35.056 32.181 2.875 RESID 113 (W): N 123.139 123.139 124.133 -0.994 RESID 113 (W): HA 4.650 4.650 4.809 -0.159 RESID 113 (W): C 174.604 174.604 175.244 -0.640 RESID 113 (W): CA 58.154 58.154 56.729 1.425 RESID 113 (W): CB 27.048 27.048 31.471 -4.423 RESID 113 (W): H 8.671 8.671 8.687 -0.016 RESID 114 (D): N 121.440 121.440 118.749 2.691 RESID 114 (D): HA 4.930 4.930 4.700 0.230 RESID 114 (D): C 176.979 176.979 176.431 0.548 RESID 114 (D): CA 52.223 52.223 52.779 -0.556 RESID 114 (D): CB 43.192 43.192 42.102 1.090 RESID 114 (D): H 6.950 6.950 8.078 -1.128 RESID 115 (V): N 118.386 118.386 120.344 -1.958 RESID 115 (V): HA 3.825 3.825 3.790 0.035 RESID 115 (V): C 177.760 177.760 178.188 -0.428 RESID 115 (V): CA 65.611 65.611 65.190 0.421 RESID 115 (V): CB 31.657 31.657 31.909 -0.252 RESID 115 (V): H 8.181 8.181 8.441 -0.260 RESID 116 (M): N 120.354 120.354 118.057 2.297 RESID 116 (M): HA 4.284 4.284 4.143 0.141 RESID 116 (M): C 179.336 179.336 178.663 0.673 RESID 116 (M): CA 57.392 57.392 59.323 -1.931 RESID 116 (M): CB 30.450 30.450 31.941 -1.490 RESID 116 (M): H 7.661 7.661 8.002 -0.341 RESID 117 (L): N 125.774 125.774 121.653 4.121 RESID 117 (L): HA 4.129 4.129 4.163 -0.034 RESID 117 (L): C 178.399 178.399 178.583 -0.184 RESID 117 (L): CA 58.353 58.353 58.263 0.090 RESID 117 (L): CB 40.392 40.392 41.670 -1.278 RESID 117 (L): H 8.179 8.179 9.138 -0.959 RESID 118 (K): N 118.471 118.471 119.403 -0.932 RESID 118 (K): HA 3.824 3.824 3.963 -0.139 RESID 118 (K): C 178.259 178.259 179.118 -0.859 RESID 118 (K): CA 60.497 60.497 60.198 0.299 RESID 118 (K): CB 32.355 32.355 32.536 -0.181 RESID 118 (K): H 7.359 7.359 7.757 -0.398 RESID 119 (R): N 117.838 117.838 118.662 -0.824 RESID 119 (R): HA 4.158 4.158 4.263 -0.105 RESID 119 (R): C 180.132 180.132 179.198 0.934 RESID 119 (R): CA 59.535 59.535 59.538 -0.003 RESID 119 (R): CB 29.994 29.994 30.452 -0.458 RESID 119 (R): H 8.316 8.316 8.706 -0.390 RESID 120 (S): N 117.258 117.258 116.501 0.757 RESID 120 (S): HA 4.374 4.374 4.300 0.074 RESID 120 (S): C 176.034 176.034 176.608 -0.574 RESID 120 (S): CA 62.728 62.728 61.790 0.938 RESID 120 (S): CB 63.050 63.050 62.595 0.455 RESID 120 (S): H 8.598 8.598 8.724 -0.126 RESID 121 (L): N 125.307 125.307 122.577 2.730 RESID 121 (L): HA 4.192 4.192 4.154 0.038 RESID 121 (L): C 179.621 179.621 178.680 0.941 RESID 121 (L): CA 58.894 58.894 58.033 0.861 RESID 121 (L): CB 41.188 41.188 41.513 -0.325 RESID 121 (L): H 8.250 8.250 8.078 0.172 RESID 122 (W): N 120.444 120.444 119.551 0.893 RESID 122 (W): HA 4.368 4.368 4.333 0.035 RESID 122 (W): C 176.943 176.943 178.616 -1.673 RESID 122 (W): CA 61.452 61.452 61.795 -0.343 RESID 122 (W): CB 29.823 29.823 29.109 0.714 RESID 122 (W): H 7.873 7.873 7.701 0.172 RESID 123 (C): N 120.188 120.188 119.310 0.878 RESID 123 (C): HA 4.264 4.264 4.100 0.164 RESID 123 (C): C 176.875 176.875 177.045 -0.170 RESID 123 (C): CA 60.573 60.573 63.421 -2.848 RESID 123 (C): CB 25.642 25.642 27.552 -1.910 RESID 123 (C): H 8.271 8.271 7.911 0.360 RESID 124 (C): N 116.760 116.760 119.280 -2.520 RESID 124 (C): HA 3.880 3.880 4.000 -0.120 RESID 124 (C): C 175.810 175.810 176.988 -1.178 RESID 124 (C): CA 65.646 65.646 64.966 0.681 RESID 124 (C): CB 28.069 28.069 27.728 0.341 RESID 124 (C): H 8.208 8.208 7.982 0.226 RESID 125 (I): N 121.167 121.167 121.164 0.003 RESID 125 (I): HA 3.580 3.580 3.757 -0.177 RESID 125 (I): C 179.302 179.302 177.627 1.675 RESID 125 (I): CA 67.663 67.663 65.917 1.746 RESID 125 (I): CB 37.988 37.988 37.534 0.454 RESID 125 (I): H 8.073 8.073 8.188 -0.115 RESID 126 (D): N 124.812 124.812 120.265 4.547 RESID 126 (D): HA 4.622 4.622 4.485 0.137 RESID 126 (D): C 178.091 178.091 178.995 -0.904 RESID 126 (D): CA 58.885 58.885 57.184 1.701 RESID 126 (D): CB 40.408 40.408 40.400 0.008 RESID 126 (D): H 8.778 8.778 7.783 0.995 RESID 127 (L): N 122.531 122.531 120.037 2.494 RESID 127 (L): HA 3.841 3.841 3.809 0.032 RESID 127 (L): C 179.582 179.582 178.934 0.648 RESID 127 (L): CA 58.632 58.632 57.805 0.827 RESID 127 (L): CB 42.680 42.680 41.559 1.121 RESID 127 (L): H 8.888 8.888 7.551 1.337 RESID 128 (I): N 121.311 121.311 118.916 2.395 RESID 128 (I): HA 3.938 3.938 3.685 0.253 RESID 128 (I): C 176.725 176.725 178.168 -1.443 RESID 128 (I): CA 60.922 60.922 65.234 -4.312 RESID 128 (I): CB 38.971 38.971 37.339 1.632 RESID 128 (I): H 7.469 7.469 7.870 -0.401 RESID 129 (N): N 122.727 122.727 118.415 4.312 RESID 129 (N): HA 4.582 4.582 4.421 0.161 RESID 129 (N): C 177.132 177.132 177.504 -0.372 RESID 129 (N): CA 52.982 52.982 56.386 -3.405 RESID 129 (N): CB 38.792 38.792 38.340 0.452 RESID 129 (N): H 8.173 8.173 8.118 0.055 RESID 130 (I): N 120.527 120.527 122.281 -1.754 RESID 130 (I): HA 4.305 4.305 2.978 1.327 RESID 130 (I): C 175.796 175.796 177.640 -1.844 RESID 130 (I): CA 61.246 61.246 64.437 -3.191 RESID 130 (I): CB 38.797 38.797 36.075 2.722 RESID 130 (I): H 8.096 8.096 7.259 0.837 RESID 131 (D): N 122.165 122.165 120.559 1.606 RESID 131 (D): HA 4.416 4.416 4.009 0.407 RESID 131 (D): C 176.750 176.750 178.290 -1.540 RESID 131 (D): CA 55.955 55.955 58.513 -2.558 RESID 131 (D): CB 41.117 41.117 40.652 0.465 RESID 131 (D): H 8.157 8.157 7.743 0.414 RESID 132 (K): N 119.537 119.537 118.041 1.496 RESID 132 (K): HA 4.373 4.373 3.966 0.407 RESID 132 (K): C 176.405 176.405 178.347 -1.942 RESID 132 (K): CA 55.699 55.699 59.217 -3.518 RESID 132 (K): CB 32.822 32.822 32.198 0.624 RESID 132 (K): H 8.023 8.023 7.649 0.374 RESID 133 (L): N 120.242 120.242 120.252 -0.010 RESID 133 (L): HA 4.158 4.158 4.300 -0.142 RESID 133 (L): C 178.449 178.449 179.786 -1.337 RESID 133 (L): CA 57.538 57.538 58.207 -0.669 RESID 133 (L): CB 41.572 41.572 42.852 -1.280 RESID 133 (L): H 8.024 8.024 7.767 0.257 RESID 134 (Q): N 117.985 117.985 117.751 0.234 RESID 134 (Q): HA 4.018 4.018 3.867 0.151 RESID 134 (Q): C 179.500 179.500 176.957 2.543 RESID 134 (Q): CA 58.175 58.175 57.926 0.249 RESID 134 (Q): CB 29.102 29.102 28.257 0.845 RESID 134 (Q): H 8.536 8.536 8.302 0.234 RESID 135 (W): N 115.550 115.550 115.864 -0.314 RESID 135 (W): HA 4.991 4.991 4.937 0.054 RESID 135 (W): C 175.170 175.170 175.311 -0.141 RESID 135 (W): CA 59.426 59.426 55.936 3.490 RESID 135 (W): CB 26.894 26.894 28.201 -1.307 RESID 135 (W): H 7.727 7.727 7.351 0.376 RESID 136 (K): N 119.841 119.841 120.483 -0.642 RESID 136 (K): HA 3.830 3.830 4.072 -0.242 RESID 136 (K): C 178.330 178.330 178.803 -0.473 RESID 136 (K): CA 60.194 60.194 60.177 0.017 RESID 136 (K): CB 32.902 32.902 32.477 0.425 RESID 136 (K): H 6.580 6.580 7.794 -1.214 RESID 137 (E): N 115.250 115.250 115.953 -0.703 RESID 137 (E): HA 4.177 4.177 4.149 0.028 RESID 137 (E): C 176.698 176.698 177.152 -0.454 RESID 137 (E): CA 57.766 57.766 58.410 -0.644 RESID 137 (E): CB 29.221 29.221 29.338 -0.117 RESID 137 (E): H 8.549 8.549 8.803 -0.254 RESID 138 (N): N 116.578 116.578 115.376 1.202 RESID 138 (N): HA 4.943 4.943 4.763 0.180 RESID 138 (N): C 173.448 173.448 174.476 -1.028 RESID 138 (N): CA 52.681 52.681 53.418 -0.737 RESID 138 (N): CB 40.833 40.833 39.591 1.242 RESID 138 (N): H 8.337 8.337 7.649 0.688 RESID 139 (I): N 120.835 120.835 120.793 0.042 RESID 139 (I): HA 4.339 4.339 4.275 0.064 RESID 139 (I): C 175.219 175.219 175.189 0.030 RESID 139 (I): CA 60.867 60.867 60.603 0.264 RESID 139 (I): CB 40.270 40.270 39.832 0.438 RESID 139 (I): H 7.138 7.138 7.248 -0.110 RESID 140 (M): N 123.319 123.319 122.202 1.117 RESID 140 (M): HA 4.324 4.324 4.497 -0.173 RESID 140 (M): C 177.931 177.931 177.080 0.851 RESID 140 (M): CA 58.511 58.511 54.853 3.658 RESID 140 (M): CB 65.156 65.156 64.151 1.005 RESID 140 (M): H 8.714 8.714 8.742 -0.028 RESID 141 (L): N 120.610 120.610 123.540 -2.930 RESID 141 (L): HA 4.047 4.047 4.055 -0.008 RESID 141 (L): C 177.281 177.281 178.669 -1.388 RESID 141 (L): CA 58.362 58.362 58.585 -0.223 RESID 141 (L): H 8.333 8.333 8.966 -0.633 RESID 142 (D): N 121.268 121.268 120.929 0.339 RESID 142 (D): HA 4.415 4.415 4.658 -0.243 RESID 142 (D): C 175.916 175.916 178.524 -2.608 RESID 142 (D): CA 54.678 54.678 57.608 -2.930 RESID 142 (D): CB 68.329 68.329 68.016 0.313 RESID 142 (D): H 8.199 8.199 8.355 -0.156 RESID 143 (L): N 120.218 120.218 121.976 -1.758 RESID 143 (L): HA 4.108 4.108 4.106 0.002 RESID 143 (L): C 176.205 176.205 179.008 -2.803 RESID 143 (L): CA 57.314 57.314 58.144 -0.830 RESID 143 (L): CB 39.700 39.700 41.323 -1.623 RESID 143 (L): H 7.858 7.858 8.128 -0.270 RESID 144 (I): N 121.582 121.582 124.893 -3.311 RESID 144 (I): HA 4.083 4.083 3.776 0.307 RESID 144 (I): C 177.130 177.130 177.928 -0.798 RESID 144 (I): CA 60.697 60.697 66.797 -6.101 RESID 144 (I): CB 38.565 38.565 37.551 1.014 RESID 144 (I): H 7.948 7.948 8.170 -0.222 RESID 145 (E): N 120.974 120.974 122.101 -1.127 RESID 145 (E): HA 4.049 4.049 4.199 -0.150 RESID 145 (E): C 179.664 179.664 179.068 0.596 RESID 145 (E): CA 59.673 59.673 59.742 -0.069 RESID 145 (E): CB 29.521 29.521 29.568 -0.047 RESID 145 (E): H 7.869 7.869 7.910 -0.041 RESID 146 (Q): N 118.520 118.520 120.583 -2.063 RESID 146 (Q): HA 4.034 4.034 4.004 0.030 RESID 146 (Q): C 178.820 178.820 178.117 0.703 RESID 146 (Q): CA 58.720 58.720 58.861 -0.141 RESID 146 (Q): CB 29.312 29.312 28.723 0.589 RESID 146 (Q): H 8.407 8.407 7.548 0.859 RESID 147 (G): N 108.998 108.998 110.212 -1.214 RESID 147 (G): HA 3.471 3.471 3.828 -0.357 RESID 147 (G): C 175.794 175.794 176.306 -0.512 RESID 147 (G): CA 47.525 47.525 48.241 -0.716 RESID 147 (G): CB 41.801 41.801 41.485 0.316 RESID 147 (G): H 8.059 8.059 7.612 0.447 RESID 148 (D): N 124.022 124.022 118.759 5.263 RESID 148 (D): HA 4.342 4.342 4.141 0.201 RESID 148 (D): C 175.607 175.607 178.491 -2.884 RESID 148 (D): CA 57.252 57.252 57.515 -0.263 RESID 148 (D): CB 39.918 39.918 40.361 -0.443 RESID 148 (D): H 8.522 8.522 8.441 0.081 RESID 149 (E): N 121.333 121.333 120.032 1.301 RESID 149 (E): HA 4.008 4.008 3.970 0.038 RESID 149 (E): C 175.652 175.652 178.781 -3.129 RESID 149 (E): CA 59.394 59.394 59.660 -0.266 RESID 149 (E): CB 32.048 32.048 32.266 -0.218 RESID 149 (E): H 7.768 7.768 7.957 -0.189 RESID 150 (L): N 120.820 120.820 119.384 1.436 RESID 150 (L): HA 3.718 3.718 4.034 -0.316 RESID 150 (L): C 179.476 179.476 179.281 0.195 RESID 150 (L): CA 57.656 57.656 57.997 -0.341 RESID 150 (L): CB 28.936 28.936 29.700 -0.764 RESID 150 (L): H 8.113 8.113 7.398 0.715 RESID 151 (Q): N 118.698 118.698 119.794 -1.096 RESID 151 (Q): HA 3.990 3.990 3.566 0.424 RESID 151 (Q): C 178.418 178.418 177.964 0.454 RESID 151 (Q): CA 58.570 58.570 59.665 -1.095 RESID 151 (Q): CB 38.409 38.409 37.455 0.954 RESID 151 (Q): H 8.282 8.282 7.867 0.415 RESID 152 (E): N 120.750 120.750 119.746 1.004 RESID 152 (E): HA 4.035 4.035 3.950 0.085 RESID 152 (E): C 178.916 178.916 178.967 -0.051 RESID 152 (E): CA 59.223 59.223 59.340 -0.117 RESID 152 (E): CB 29.322 29.322 29.203 0.119 RESID 152 (E): H 7.499 7.499 8.442 -0.943 RESID 153 (V): N 120.317 120.317 120.756 -0.439 RESID 153 (V): HA 3.695 3.695 3.803 -0.108 RESID 153 (V): C 178.846 178.846 178.260 0.586 RESID 153 (V): CA 65.832 65.832 66.832 -1.000 RESID 153 (V): CB 31.921 31.921 31.788 0.133 RESID 153 (V): H 7.763 7.763 8.681 -0.918 RESID 154 (L): N 121.374 121.374 119.596 1.778 RESID 154 (L): HA 3.917 3.917 4.000 -0.083 RESID 154 (L): C 178.836 178.836 178.374 0.462 RESID 154 (L): CA 57.439 57.439 58.762 -1.323 RESID 154 (L): CB 41.797 41.797 41.333 0.464 RESID 154 (L): H 7.731 7.731 8.046 -0.315 RESID 155 (A): N 121.695 121.695 123.824 -2.129 RESID 155 (A): HA 4.145 4.145 3.782 0.363 RESID 155 (A): C 179.502 179.502 179.784 -0.282 RESID 155 (A): CA 54.175 54.175 55.347 -1.172 RESID 155 (A): CB 18.499 18.499 18.660 -0.161 RESID 155 (A): H 7.896 7.896 7.761 0.135 RESID 156 (M): N 117.652 117.652 118.406 -0.754 RESID 156 (M): HA 4.228 4.228 3.931 0.297 RESID 156 (M): C 177.366 177.366 178.499 -1.133 RESID 156 (M): CA 57.306 57.306 59.525 -2.219 RESID 156 (M): CB 32.373 32.373 32.625 -0.252 RESID 156 (M): H 7.778 7.778 8.453 -0.675 RESID 157 (N): N 117.853 117.853 117.464 0.389 RESID 157 (N): HA 4.588 4.588 4.253 0.335 RESID 157 (N): C 175.211 175.211 177.584 -2.373 RESID 157 (N): CA 54.068 54.068 57.439 -3.371 RESID 157 (N): CB 39.125 39.125 38.466 0.659 RESID 157 (N): H 8.009 8.009 8.202 -0.193 RESID 158 (N): N 117.684 117.684 117.213 0.471 RESID 158 (N): HA 4.612 4.612 4.335 0.277 RESID 158 (N): C 174.669 174.669 177.061 -2.392 RESID 158 (N): CA 53.554 53.554 56.103 -2.549 RESID 158 (N): CB 39.343 39.343 38.004 1.339 RESID 158 (N): H 7.951 7.951 8.720 -0.769 RESID 159 (N): N 119.399 119.399 117.950 1.449 RESID 159 (N): HA 4.583 4.583 4.355 0.228 RESID 159 (N): C 175.563 175.563 177.473 -1.910 RESID 159 (N): CA 53.901 53.901 57.146 -3.245 RESID 159 (N): CB 38.425 38.425 38.094 0.331 RESID 159 (N): H 8.319 8.319 7.622 0.697 RESID 160 (S): N 115.453 115.453 117.304 -1.851 RESID 160 (S): HA 4.324 4.324 4.082 0.242 RESID 160 (S): C 174.952 174.952 176.847 -1.895 RESID 160 (S): CA 58.851 58.851 61.152 -2.301 RESID 160 (S): CB 63.704 63.704 62.951 0.753 RESID 160 (S): H 8.297 8.297 7.376 0.921 RESID 161 (G): N 110.851 110.851 106.175 4.676 RESID 161 (G): HA 4.146 4.146 4.027 0.119 RESID 161 (G): C 173.974 173.974 176.810 -2.836 RESID 161 (G): CA 45.348 45.348 47.901 -2.553 RESID 161 (G): CB 42.245 42.245 41.942 0.303 RESID 161 (G): H 8.328 8.328 8.112 0.216 RESID 162 (E): N 120.859 120.859 116.710 4.149 RESID 162 (E): HA 4.211 4.211 4.208 0.003 RESID 162 (E): C 177.522 177.522 177.685 -0.163 RESID 162 (E): CA 56.065 56.065 58.800 -2.735 RESID 162 (E): CB 29.852 29.852 29.006 0.845 RESID 162 (E): H 8.244 8.244 7.755 0.489 RESID 163 (L): N 124.226 124.226 118.124 6.102 RESID 163 (L): HA 3.889 3.889 4.270 -0.381 RESID 163 (L): C 178.043 178.043 177.051 0.992 RESID 163 (L): CA 57.163 57.163 54.792 2.371 RESID 163 (L): CB 41.840 41.840 42.206 -0.366 RESID 163 (L): H 8.337 8.337 7.727 0.610 RESID 164 (D): N 116.994 116.994 118.934 -1.940 RESID 164 (D): HA 4.327 4.327 4.286 0.041 RESID 164 (D): C 176.423 176.423 176.818 -0.395 RESID 164 (D): CA 55.427 55.427 54.612 0.815 RESID 164 (D): H 8.188 8.188 7.783 0.405 RESID 165 (D): N 118.967 118.967 118.633 0.334 RESID 165 (D): HA 4.443 4.443 4.514 -0.071 RESID 165 (D): C 175.654 175.654 176.313 -0.659 RESID 165 (D): CA 54.707 54.707 55.016 -0.308 RESID 165 (D): CB 40.973 40.973 41.187 -0.214 RESID 165 (D): H 7.701 7.701 7.853 -0.152 RESID 166 (I): N 122.002 122.002 119.872 2.130 RESID 166 (I): HA 4.049 4.049 3.978 0.071 RESID 166 (I): C 175.180 175.180 175.167 0.013 RESID 166 (I): CA 60.396 60.396 59.819 0.577 RESID 166 (I): CB 39.185 39.185 37.410 1.775 RESID 166 (I): H 7.388 7.388 7.334 0.054 N HA C CA CB H RESID 3 (S): 1.365 -0.093 0.141 -1.250 -0.121 -0.425 RESID 4 (N): 3.509 -0.174 -0.765 -0.239 0.037 0.282 RESID 5 (A): 0.610 -0.335 -0.266 0.453 -0.466 1.189 RESID 6 (A): -3.591 -0.262 0.756 0.278 -0.064 0.510 RESID 7 (R): 1.708 -0.263 0.891 -0.083 -0.858 -0.310 RESID 8 (V): 3.925 -0.466 -0.264 0.652 -0.341 -0.005 RESID 9 (V): -0.374 -0.287 -0.127 0.877 0.747 0.621 RESID 10 (A): 1.324 -0.118 -2.701 -0.038 -0.473 -0.015 RESID 11 (T): 1.081 -0.175 -0.977 0.208 0.134 0.092 RESID 12 (A): 1.297 -0.066 0.040 0.755 0.642 0.199 RESID 13 (K): 0.229 -0.132 1.771 -0.214 -0.050 0.282 RESID 14 (D): 2.409 -0.048 1.089 0.620 -0.436 -0.118 RESID 15 (F): 1.503 0.109 0.498 0.776 -1.470 0.379 RESID 16 (D): 1.861 -0.434 0.694 0.709 1.229 0.443 RESID 17 (K): -2.044 -0.079 0.552 0.042 -0.085 0.114 RESID 18 (V): -6.143 0.481 0.468 -2.079 -0.861 -0.105 RESID 19 (G): 1.036 ----- 0.490 0.450 ----- 0.094 RESID 20 (L): 2.075 0.337 0.914 -0.630 0.187 -0.191 RESID 21 (G): -2.004 ----- 0.277 -0.051 ----- -0.021 RESID 22 (I): -0.757 0.219 -1.560 -3.566 -1.902 0.279 RESID 23 (I): 0.623 -0.084 -0.137 1.859 0.111 -0.503 RESID 24 (G): -4.582 ----- -0.703 0.934 ----- -0.481 RESID 25 (Y): 0.090 -0.027 -1.129 0.308 0.233 -0.393 RESID 26 (Y): 0.030 -0.024 0.701 1.808 -0.778 0.011 RESID 27 (L): -1.220 0.471 -0.019 0.315 1.469 0.385 RESID 28 (Q): 1.260 -0.163 -0.948 1.630 0.400 -0.283 RESID 29 (L): 0.804 -0.132 1.707 0.933 0.698 0.674 RESID 30 (Y): -0.313 0.294 -1.321 -1.865 1.366 -0.127 RESID 31 (A): 0.394 -0.227 -0.082 0.567 -0.251 0.386 RESID 32 (V): -2.259 -0.073 -0.837 0.644 -0.288 0.351 RESID 33 (E): -0.478 -0.131 1.215 0.111 -0.763 -0.153 RESID 34 (L): 0.555 -0.142 1.548 -0.335 0.688 1.025 RESID 35 (I): 3.233 0.073 -0.192 0.395 0.963 0.711 RESID 36 (L): -3.622 -0.038 0.037 -1.363 -1.080 0.752 RESID 37 (S): 2.862 -0.204 -0.169 0.595 -0.182 -0.321 RESID 38 (E): 1.953 0.044 -0.297 -0.529 0.049 -0.250 RESID 39 (E): 2.163 -0.112 0.942 0.099 -0.094 -0.050 RESID 40 (D): 0.211 -0.134 -0.224 -0.770 -1.116 0.445 RESID 41 (R): -2.846 -0.200 0.805 -0.573 -1.974 -1.108 RESID 42 (S): 1.519 -0.412 0.083 1.001 -0.764 0.336 RESID 43 (Q): 1.247 0.075 0.471 -0.535 -0.622 0.170 RESID 44 (E): 0.296 -0.158 1.177 1.134 -0.179 0.386 RESID 45 (M): 2.392 0.277 -0.542 -2.209 -0.254 -0.191 RESID 46 (T): 4.262 -0.338 0.007 0.641 -0.288 -0.464 RESID 47 (A): 0.788 -0.076 0.284 0.360 -0.498 0.372 RESID 48 (L): 1.416 0.133 -0.457 0.221 -0.437 -0.142 RESID 49 (A): 0.622 -0.053 -0.589 0.711 -1.028 0.289 RESID 50 (T): -1.155 -0.133 -0.453 -0.686 0.612 0.340 RESID 51 (E): 0.964 0.184 1.184 0.218 -0.050 0.189 RESID 52 (L): 2.434 -0.122 -0.137 0.300 0.303 1.236 RESID 53 (L): -0.003 0.158 0.959 0.429 0.303 0.783 RESID 54 (D): 1.650 -0.033 0.482 0.150 0.209 0.099 RESID 55 (T): 3.395 -0.180 0.245 0.407 0.097 0.803 RESID 56 (I): 2.660 -0.037 -0.183 -0.039 0.917 0.325 RESID 57 (E): 0.560 0.049 0.197 -0.517 -0.206 0.030 RESID 58 (A): -0.462 -0.099 0.388 0.104 -0.546 -0.280 RESID 59 (F): 1.680 -0.048 -0.103 0.064 -0.292 -0.580 RESID 60 (K): -2.291 -0.204 0.978 0.598 -0.157 -0.567 RESID 61 (K): 1.721 -0.020 -0.048 -0.539 0.369 -0.299 RESID 62 (E): 3.999 -0.091 1.130 0.226 -0.201 0.450 RESID 63 (I): 0.930 -0.439 0.748 1.182 -2.380 0.279 RESID 64 (G): -1.507 ----- 0.005 -0.910 ----- -0.516 RESID 65 (G): 0.922 ----- -0.437 0.497 ----- -0.391 RESID 66 (E): 2.322 0.073 0.323 -1.708 0.153 -0.488 RESID 67 (S): 6.063 -0.290 -0.523 -1.287 0.079 0.010 RESID 68 (E): 0.073 0.075 -1.598 -2.187 0.610 -0.576 RESID 69 (A): 3.087 0.159 -1.084 -2.554 1.152 -0.346 RESID 70 (E): 3.711 0.070 1.461 -1.587 1.181 0.671 RESID 71 (D): 1.604 0.008 -0.514 -2.302 -0.486 0.664 RESID 72 (S): 4.304 -0.266 1.450 0.659 0.690 0.445 RESID 73 (D): -3.089 0.249 -0.806 -2.213 0.378 -0.422 RESID 74 (K): 4.018 0.127 -1.343 -2.407 -0.024 -0.107 RESID 75 (S): 1.440 -0.064 -0.839 -0.332 -0.322 0.712 RESID 76 (L): 0.062 0.095 0.229 -0.317 -0.125 -0.249 RESID 77 (H): 0.763 0.203 0.420 -1.504 0.376 -0.824 RESID 78 (V): 1.459 -0.030 -0.069 -0.017 0.316 0.476 RESID 79 (M): -0.033 -0.065 2.555 -0.093 1.945 0.255 RESID 80 (N): -0.422 -0.426 0.598 0.682 1.334 -0.317 RESID 81 (T): -1.489 0.030 -1.127 0.124 0.236 0.133 RESID 82 (L): -1.361 -0.065 -0.713 -1.164 0.308 0.129 RESID 83 (I): 2.865 -0.161 -1.627 -0.515 -0.555 0.268 RESID 84 (H): -0.294 0.114 0.082 -0.470 0.964 -1.709 RESID 85 (D): 2.607 -0.178 -1.299 -0.160 0.176 0.614 RESID 86 (Q): -4.215 -0.149 0.334 -0.859 0.347 0.221 RESID 87 (E): 1.317 0.341 -0.057 -0.551 0.220 0.213 RESID 88 (K): -0.207 -0.282 -1.494 0.592 0.027 -0.819 RESID 89 (A): 0.483 -0.304 -1.404 0.845 0.724 0.639 RESID 90 (K): -1.075 1.389 -0.835 0.186 1.466 -0.728 RESID 91 (I): -1.539 -0.181 0.510 -0.865 -0.283 -0.098 RESID 92 (Y): 1.401 -0.008 0.303 0.241 0.874 0.995 RESID 93 (M): -2.121 -0.048 2.393 -0.441 -1.398 -0.248 RESID 94 (L): 4.922 -0.042 -0.343 0.225 0.753 0.408 RESID 95 (N): 3.039 -0.150 1.195 0.264 ----- 1.093 RESID 96 (F): 1.658 0.080 0.231 0.946 ----- 0.380 RESID 97 (T): 0.710 -0.454 -0.404 1.292 -0.254 -0.425 RESID 98 (M): -1.238 0.124 -0.420 0.891 0.803 0.152 RESID 99 (S): -1.895 -0.008 -0.497 1.026 -0.429 -1.022 RESID 100 (L): 1.784 -0.018 -0.804 0.547 0.476 -0.468 RESID 101 (Y): 1.302 -0.067 -0.623 1.424 2.694 0.177 RESID 102 (N): 1.868 0.021 1.276 -0.175 ----- -0.039 RESID 103 (E): 0.107 -0.016 0.073 0.280 0.219 -0.233 RESID 104 (K): 1.145 -0.064 -0.716 -1.522 -2.998 0.876 RESID 105 (L): 2.219 -0.068 1.496 0.638 1.242 0.764 RESID 106 (K): -0.411 0.251 -0.416 0.359 -0.172 -0.564 RESID 107 (Q): 3.564 -0.032 -0.728 0.346 -1.385 0.142 RESID 108 (L): 1.372 -0.629 0.782 0.744 0.301 0.823 RESID 109 (K): 2.227 0.088 0.776 0.053 -0.116 -0.401 RESID 110 (D): 3.723 -0.366 2.186 1.370 -0.546 0.085 RESID 111 (G): 3.921 ----- ----- -2.398 ----- 1.191 RESID 112 (P): ----- 0.413 -0.771 -1.511 2.875 ----- RESID 113 (W): -0.994 -0.159 -0.640 1.425 -4.423 -0.016 RESID 114 (D): 2.691 0.230 0.548 -0.556 1.090 -1.128 RESID 115 (V): -1.958 0.035 -0.428 0.421 -0.252 -0.260 RESID 116 (M): 2.297 0.141 0.673 -1.931 -1.490 -0.341 RESID 117 (L): 4.121 -0.034 -0.184 0.090 -1.278 -0.959 RESID 118 (K): -0.932 -0.139 -0.859 0.299 -0.181 -0.398 RESID 119 (R): -0.824 -0.105 0.934 -0.003 -0.458 -0.390 RESID 120 (S): 0.757 0.074 -0.574 0.938 0.455 -0.126 RESID 121 (L): 2.730 0.038 0.941 0.861 -0.325 0.172 RESID 122 (W): 0.893 0.035 -1.673 -0.343 0.714 0.172 RESID 123 (C): 0.878 0.164 -0.170 -2.848 -1.910 0.360 RESID 124 (C): -2.520 -0.120 -1.178 0.681 0.341 0.226 RESID 125 (I): 0.003 -0.177 1.675 1.746 0.454 -0.115 RESID 126 (D): 4.547 0.137 -0.904 1.701 0.008 0.995 RESID 127 (L): 2.494 0.032 0.648 0.827 1.121 1.337 RESID 128 (I): 2.395 0.253 -1.443 -4.312 1.632 -0.401 RESID 129 (N): 4.312 0.161 -0.372 -3.405 0.452 0.055 RESID 130 (I): -1.754 1.327 -1.844 -3.191 2.722 0.837 RESID 131 (D): 1.606 0.407 -1.540 -2.558 0.465 0.414 RESID 132 (K): 1.496 0.407 -1.942 -3.518 0.624 0.374 RESID 133 (L): -0.010 -0.142 -1.337 -0.669 -1.280 0.257 RESID 134 (Q): 0.234 0.151 2.543 0.249 0.845 0.234 RESID 135 (W): -0.314 0.054 -0.141 3.490 -1.307 0.376 RESID 136 (K): -0.642 -0.242 -0.473 0.017 0.425 -1.214 RESID 137 (E): -0.703 0.028 -0.454 -0.644 -0.117 -0.254 RESID 138 (N): 1.202 0.180 -1.028 -0.737 1.242 0.688 RESID 139 (I): 0.042 0.064 0.030 0.264 0.438 -0.110 RESID 140 (M): 1.117 -0.173 0.851 3.658 1.005 -0.028 RESID 141 (L): -2.930 -0.008 -1.388 -0.223 ----- -0.633 RESID 142 (D): 0.339 -0.243 -2.608 -2.930 0.313 -0.156 RESID 143 (L): -1.758 0.002 -2.803 -0.830 -1.623 -0.270 RESID 144 (I): -3.311 0.307 -0.798 -6.101 1.014 -0.222 RESID 145 (E): -1.127 -0.150 0.596 -0.069 -0.047 -0.041 RESID 146 (Q): -2.063 0.030 0.703 -0.141 0.589 0.859 RESID 147 (G): -1.214 -0.357 -0.512 -0.716 0.316 0.447 RESID 148 (D): 5.263 0.201 -2.884 -0.263 -0.443 0.081 RESID 149 (E): 1.301 0.038 -3.129 -0.266 -0.218 -0.189 RESID 150 (L): 1.436 -0.316 0.195 -0.341 -0.764 0.715 RESID 151 (Q): -1.096 0.424 0.454 -1.095 0.954 0.415 RESID 152 (E): 1.004 0.085 -0.051 -0.117 0.119 -0.943 RESID 153 (V): -0.439 -0.108 0.586 -1.000 0.133 -0.918 RESID 154 (L): 1.778 -0.083 0.462 -1.323 0.464 -0.315 RESID 155 (A): -2.129 0.363 -0.282 -1.172 -0.161 0.135 RESID 156 (M): -0.754 0.297 -1.133 -2.219 -0.252 -0.675 RESID 157 (N): 0.389 0.335 -2.373 -3.371 0.659 -0.193 RESID 158 (N): 0.471 0.277 -2.392 -2.549 1.339 -0.769 RESID 159 (N): 1.449 0.228 -1.910 -3.245 0.331 0.697 RESID 160 (S): -1.851 0.242 -1.895 -2.301 0.753 0.921 RESID 161 (G): 4.676 0.119 -2.836 -2.553 0.303 0.216 RESID 162 (E): 4.149 0.003 -0.163 -2.735 0.845 0.489 RESID 163 (L): 6.102 -0.381 0.992 2.371 -0.366 0.610 RESID 164 (D): -1.940 0.041 -0.395 0.815 ----- 0.405 RESID 165 (D): 0.334 -0.071 -0.659 -0.308 -0.214 -0.152 RESID 166 (I): 2.130 0.071 0.013 0.577 1.775 0.054 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 195 Average Difference: -0.615 +/- 2.157 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 206 Average Difference: -0.008 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 194 Average Difference: 0.080 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 199 Average Difference: 0.198 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 177 Average Difference: -0.099 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 196 Average Difference: -0.085 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 124.053 -1.608 RESID 2 (A): HA 4.045 4.045 4.045 -0.000 RESID 2 (A): C 179.992 179.992 179.080 0.912 RESID 2 (A): CA 55.140 55.140 54.833 0.307 RESID 2 (A): CB 18.482 18.482 17.870 0.612 RESID 2 (A): H 8.545 8.545 8.517 0.028 RESID 3 (S): N 115.544 115.544 113.468 2.076 RESID 3 (S): HA 4.030 4.030 4.067 -0.037 RESID 3 (S): C 176.584 176.584 176.621 -0.037 RESID 3 (S): CA 60.748 60.748 61.995 -1.247 RESID 3 (S): CB 62.416 62.416 62.727 -0.311 RESID 3 (S): H 8.009 8.009 8.443 -0.434 RESID 4 (N): N 123.103 123.103 119.908 3.195 RESID 4 (N): HA 4.318 4.318 4.409 -0.091 RESID 4 (N): C 176.215 176.215 177.073 -0.858 RESID 4 (N): CA 55.580 55.580 56.184 -0.604 RESID 4 (N): CB 38.154 38.154 38.088 0.066 RESID 4 (N): H 7.965 7.965 7.705 0.260 RESID 5 (A): N 122.314 122.314 122.249 0.065 RESID 5 (A): HA 3.560 3.560 3.821 -0.261 RESID 5 (A): C 178.543 178.543 178.866 -0.323 RESID 5 (A): CA 55.774 55.774 55.183 0.591 RESID 5 (A): CB 17.638 17.638 18.178 -0.540 RESID 5 (A): H 8.721 8.721 7.517 1.204 RESID 6 (A): N 117.886 117.886 121.587 -3.701 RESID 6 (A): HA 3.784 3.784 4.005 -0.221 RESID 6 (A): C 180.378 180.378 179.565 0.813 RESID 6 (A): CA 55.240 55.240 54.999 0.241 RESID 6 (A): CB 17.890 17.890 17.948 -0.058 RESID 6 (A): H 7.891 7.891 7.359 0.532 RESID 7 (R): N 120.992 120.992 119.175 1.817 RESID 7 (R): HA 3.770 3.770 4.021 -0.251 RESID 7 (R): C 179.531 179.531 178.572 0.959 RESID 7 (R): CA 59.249 59.249 59.365 -0.116 RESID 7 (R): CB 29.546 29.546 30.340 -0.794 RESID 7 (R): H 7.503 7.503 7.661 -0.158 RESID 8 (V): N 123.707 123.707 120.022 3.685 RESID 8 (V): HA 3.285 3.285 3.752 -0.467 RESID 8 (V): C 177.740 177.740 178.024 -0.284 RESID 8 (V): CA 67.839 67.839 67.123 0.716 RESID 8 (V): CB 31.516 31.516 31.499 0.017 RESID 8 (V): H 8.176 8.176 7.851 0.325 RESID 9 (V): N 119.893 119.893 119.998 -0.105 RESID 9 (V): HA 3.286 3.286 3.516 -0.230 RESID 9 (V): C 177.535 177.535 178.090 -0.555 RESID 9 (V): CA 67.549 67.549 66.853 0.697 RESID 9 (V): CB 31.683 31.683 31.050 0.633 RESID 9 (V): H 8.329 8.329 7.642 0.687 RESID 10 (A): N 122.541 122.541 121.750 0.791 RESID 10 (A): HA 3.971 3.971 4.057 -0.086 RESID 10 (A): C 177.093 177.093 179.785 -2.692 RESID 10 (A): CA 55.448 55.448 55.449 -0.001 RESID 10 (A): CB 17.791 17.791 18.410 -0.619 RESID 10 (A): H 7.802 7.802 8.309 -0.506 RESID 11 (T): N 116.946 116.946 115.622 1.324 RESID 11 (T): HA 3.821 3.821 3.981 -0.160 RESID 11 (T): C 175.702 175.702 176.574 -0.872 RESID 11 (T): CA 66.531 66.531 67.489 -0.958 RESID 11 (T): CB 68.493 68.493 68.820 -0.327 RESID 11 (T): H 8.187 8.187 8.514 -0.327 RESID 12 (A): N 125.357 125.357 123.762 1.595 RESID 12 (A): HA 4.003 4.003 4.113 -0.110 RESID 12 (A): C 179.401 179.401 179.522 -0.121 RESID 12 (A): CA 56.083 56.083 55.378 0.705 RESID 12 (A): CB 18.855 18.855 18.195 0.660 RESID 12 (A): H 8.641 8.641 8.157 0.484 RESID 13 (K): N 117.246 117.246 117.039 0.207 RESID 13 (K): HA 3.964 3.964 4.136 -0.172 RESID 13 (K): C 180.132 180.132 178.546 1.586 RESID 13 (K): CA 58.991 58.991 58.535 0.457 RESID 13 (K): CB 32.014 32.014 31.608 0.406 RESID 13 (K): H 7.961 7.961 7.656 0.305 RESID 14 (D): N 122.162 122.162 119.513 2.649 RESID 14 (D): HA 4.355 4.355 4.416 -0.061 RESID 14 (D): C 179.394 179.394 178.501 0.893 RESID 14 (D): CA 57.524 57.524 56.912 0.612 RESID 14 (D): CB 39.984 39.984 40.276 -0.292 RESID 14 (D): H 7.702 7.702 7.635 0.067 RESID 15 (F): N 119.552 119.552 118.307 1.245 RESID 15 (F): HA 4.307 4.307 4.185 0.122 RESID 15 (F): C 178.383 178.383 177.947 0.436 RESID 15 (F): CA 62.313 62.313 61.719 0.594 RESID 15 (F): CB 37.340 37.340 38.857 -1.517 RESID 15 (F): H 7.970 7.970 7.590 0.380 RESID 16 (D): N 121.464 121.464 119.834 1.630 RESID 16 (D): HA 4.016 4.016 4.478 -0.462 RESID 16 (D): C 179.923 179.923 179.472 0.451 RESID 16 (D): CA 58.030 58.030 57.311 0.719 RESID 16 (D): CB 41.407 41.407 40.181 1.226 RESID 16 (D): H 8.259 8.259 7.901 0.358 RESID 17 (K): N 118.806 118.806 120.104 -1.298 RESID 17 (K): HA 4.047 4.047 4.098 -0.051 RESID 17 (K): C 178.432 178.432 178.333 0.099 RESID 17 (K): CA 59.018 59.018 58.928 0.090 RESID 17 (K): CB 32.592 32.592 32.514 0.078 RESID 17 (K): H 7.842 7.842 8.027 -0.185 RESID 18 (V): N 110.416 110.416 116.595 -6.179 RESID 18 (V): HA 4.523 4.523 4.013 0.510 RESID 18 (V): C 176.089 176.089 176.055 0.034 RESID 18 (V): CA 60.797 60.797 62.976 -2.179 RESID 18 (V): CB 31.194 31.194 32.441 -1.247 RESID 18 (V): H 7.198 7.198 7.694 -0.496 RESID 19 (G): N 109.008 109.008 107.965 1.043 RESID 19 (G): C 175.070 175.070 174.482 0.588 RESID 19 (G): CA 45.842 45.842 45.388 0.454 RESID 19 (G): H 7.731 7.731 7.683 0.048 RESID 20 (L): N 125.244 125.244 122.994 2.250 RESID 20 (L): HA 4.938 4.938 4.647 0.291 RESID 20 (L): C 177.890 177.890 176.885 1.005 RESID 20 (L): CA 52.674 52.674 53.222 -0.548 RESID 20 (L): CB 40.239 40.239 40.212 0.027 RESID 20 (L): H 8.102 8.102 8.374 -0.272 RESID 21 (G): N 108.031 108.031 110.046 -2.015 RESID 21 (G): C 176.174 176.174 175.927 0.247 RESID 21 (G): CA 47.352 47.352 47.363 -0.011 RESID 21 (G): H 8.046 8.046 8.021 0.025 RESID 22 (I): N 121.173 121.173 121.919 -0.746 RESID 22 (I): HA 3.944 3.944 3.769 0.175 RESID 22 (I): C 176.119 176.119 177.630 -1.511 RESID 22 (I): CA 61.179 61.179 64.683 -3.504 RESID 22 (I): CB 35.934 35.934 37.840 -1.906 RESID 22 (I): H 8.395 8.395 8.062 0.333 RESID 23 (I): N 120.647 120.647 119.865 0.782 RESID 23 (I): HA 3.713 3.713 3.780 -0.067 RESID 23 (I): C 178.458 178.458 178.568 -0.110 RESID 23 (I): CA 64.266 64.266 62.531 1.735 RESID 23 (I): CB 36.272 36.272 36.104 0.168 RESID 23 (I): H 6.824 6.824 7.346 -0.522 RESID 24 (G): N 103.326 103.326 107.852 -4.526 RESID 24 (G): C 174.914 174.914 175.597 -0.683 RESID 24 (G): CA 47.998 47.998 47.056 0.942 RESID 24 (G): H 7.412 7.412 7.718 -0.306 RESID 25 (Y): N 124.188 124.188 124.165 0.023 RESID 25 (Y): HA 3.734 3.734 3.741 -0.007 RESID 25 (Y): C 176.055 176.055 177.316 -1.261 RESID 25 (Y): CA 60.962 60.962 60.646 0.316 RESID 25 (Y): CB 37.888 37.888 37.664 0.224 RESID 25 (Y): H 7.861 7.861 7.984 -0.123 RESID 26 (Y): N 117.390 117.390 117.331 0.059 RESID 26 (Y): HA 3.881 3.881 3.929 -0.048 RESID 26 (Y): C 178.653 178.653 178.000 0.653 RESID 26 (Y): CA 64.270 64.270 62.425 1.845 RESID 26 (Y): CB 37.453 37.453 38.184 -0.731 RESID 26 (Y): H 7.594 7.594 7.538 0.056 RESID 27 (L): N 118.536 118.536 119.395 -0.859 RESID 27 (L): HA 4.277 4.277 3.781 0.496 RESID 27 (L): C 179.025 179.025 178.938 0.087 RESID 27 (L): CA 58.382 58.382 58.111 0.271 RESID 27 (L): CB 42.595 42.595 41.081 1.514 RESID 27 (L): H 8.226 8.226 7.920 0.306 RESID 28 (Q): N 119.110 119.110 117.872 1.238 RESID 28 (Q): HA 3.665 3.665 3.816 -0.151 RESID 28 (Q): C 177.406 177.406 178.366 -0.960 RESID 28 (Q): CA 60.626 60.626 58.950 1.676 RESID 28 (Q): CB 28.959 28.959 28.569 0.390 RESID 28 (Q): H 8.007 8.007 8.327 -0.320 RESID 29 (L): N 121.623 121.623 120.744 0.879 RESID 29 (L): HA 3.718 3.718 3.851 -0.133 RESID 29 (L): C 179.706 179.706 178.048 1.658 RESID 29 (L): CA 58.382 58.382 57.501 0.881 RESID 29 (L): CB 42.114 42.114 41.469 0.645 RESID 29 (L): H 7.938 7.938 7.338 0.600 RESID 30 (Y): N 120.084 120.084 120.133 -0.049 RESID 30 (Y): HA 4.132 4.132 3.832 0.300 RESID 30 (Y): C 175.611 175.611 176.801 -1.190 RESID 30 (Y): CA 58.951 58.951 59.847 -0.896 RESID 30 (Y): CB 39.302 39.302 37.782 1.520 RESID 30 (Y): H 7.974 7.974 7.837 0.137 RESID 31 (A): N 121.802 121.802 121.257 0.545 RESID 31 (A): HA 3.343 3.343 3.557 -0.214 RESID 31 (A): C 178.911 178.911 179.285 -0.374 RESID 31 (A): CA 55.429 55.429 54.885 0.544 RESID 31 (A): CB 17.895 17.895 17.803 0.092 RESID 31 (A): H 8.504 8.504 7.808 0.696 RESID 32 (V): N 116.528 116.528 118.667 -2.139 RESID 32 (V): HA 3.249 3.249 3.453 -0.204 RESID 32 (V): C 176.963 176.963 177.878 -0.915 RESID 32 (V): CA 67.723 67.723 66.981 0.742 RESID 32 (V): CB 31.403 31.403 31.325 0.078 RESID 32 (V): H 8.027 8.027 7.530 0.497 RESID 33 (E): N 118.609 118.609 119.197 -0.588 RESID 33 (E): HA 3.804 3.804 3.974 -0.170 RESID 33 (E): C 180.234 180.234 179.288 0.946 RESID 33 (E): CA 59.446 59.446 59.082 0.364 RESID 33 (E): CB 28.711 28.711 28.857 -0.146 RESID 33 (E): H 7.299 7.299 7.428 -0.129 RESID 34 (L): N 120.831 120.831 121.094 -0.263 RESID 34 (L): HA 3.702 3.702 3.973 -0.271 RESID 34 (L): C 180.024 180.024 179.415 0.609 RESID 34 (L): CA 57.815 57.815 58.180 -0.365 RESID 34 (L): CB 42.097 42.097 41.597 0.500 RESID 34 (L): H 8.168 8.168 7.116 1.052 RESID 35 (I): N 120.733 120.733 118.690 2.043 RESID 35 (I): HA 3.589 3.589 3.619 -0.030 RESID 35 (I): C 178.501 178.501 178.486 0.015 RESID 35 (I): CA 65.363 65.363 65.217 0.146 RESID 35 (I): CB 38.960 38.960 38.049 0.911 RESID 35 (I): H 8.064 8.064 7.207 0.857 RESID 36 (L): N 115.519 115.519 117.750 -2.231 RESID 36 (L): HA 3.958 3.958 4.035 -0.077 RESID 36 (L): C 178.244 178.244 178.290 -0.046 RESID 36 (L): CA 56.069 56.069 56.959 -0.889 RESID 36 (L): CB 40.528 40.528 42.153 -1.625 RESID 36 (L): H 8.370 8.370 7.786 0.584 RESID 37 (S): N 113.976 113.976 110.577 3.399 RESID 37 (S): HA 4.197 4.197 4.276 -0.079 RESID 37 (S): C 173.934 173.934 174.771 -0.837 RESID 37 (S): CA 60.204 60.204 59.679 0.525 RESID 37 (S): CB 63.507 63.507 63.674 -0.167 RESID 37 (S): H 7.523 7.523 8.196 -0.673 RESID 38 (E): N 123.219 123.219 122.346 0.873 RESID 38 (E): HA 4.426 4.426 4.373 0.053 RESID 38 (E): C 175.767 175.767 176.563 -0.796 RESID 38 (E): CA 55.046 55.046 55.447 -0.401 RESID 38 (E): CB 30.395 30.395 30.572 -0.177 RESID 38 (E): H 7.185 7.185 7.489 -0.304 RESID 39 (E): N 126.955 126.955 124.552 2.403 RESID 39 (E): HA 3.985 3.985 4.056 -0.071 RESID 39 (E): C 176.861 176.861 175.863 0.998 RESID 39 (E): CA 58.331 58.331 58.537 -0.206 RESID 39 (E): CB 30.008 30.008 29.918 0.090 RESID 39 (E): H 8.632 8.632 8.746 -0.114 RESID 40 (D): N 119.763 119.763 119.816 -0.053 RESID 40 (D): HA 4.616 4.616 4.698 -0.082 RESID 40 (D): C 174.989 174.989 175.389 -0.400 RESID 40 (D): CA 53.281 53.281 54.053 -0.772 RESID 40 (D): CB 39.814 39.814 40.639 -0.825 RESID 40 (D): H 8.560 8.560 8.135 0.425 RESID 41 (R): N 119.595 119.595 122.004 -2.409 RESID 41 (R): HA 4.390 4.390 4.595 -0.205 RESID 41 (R): C 175.553 175.553 174.927 0.626 RESID 41 (R): CA 54.707 54.707 55.081 -0.374 RESID 41 (R): CB 31.865 31.865 33.690 -1.825 RESID 41 (R): H 7.443 7.443 8.568 -1.125 RESID 42 (S): N 119.463 119.463 118.245 1.218 RESID 42 (S): HA 4.381 4.381 4.752 -0.371 RESID 42 (S): C 175.361 175.361 174.630 0.731 RESID 42 (S): CA 57.137 57.137 56.467 0.670 RESID 42 (S): CB 65.166 65.166 66.549 -1.383 RESID 42 (S): H 8.556 8.556 8.404 0.152 RESID 43 (Q): N 122.535 122.535 121.968 0.567 RESID 43 (Q): HA 4.018 4.018 3.969 0.049 RESID 43 (Q): C 178.768 178.768 177.890 0.878 RESID 43 (Q): CA 59.073 59.073 59.693 -0.620 RESID 43 (Q): CB 27.871 27.871 28.663 -0.792 RESID 43 (Q): H 9.087 9.087 9.102 -0.015 RESID 44 (E): N 120.308 120.308 119.173 1.135 RESID 44 (E): HA 3.982 3.982 4.074 -0.092 RESID 44 (E): C 179.737 179.737 178.924 0.813 RESID 44 (E): CA 60.142 60.142 59.513 0.629 RESID 44 (E): CB 28.801 28.801 29.029 -0.228 RESID 44 (E): H 8.958 8.958 8.768 0.190 RESID 45 (M): N 120.968 120.968 118.342 2.626 RESID 45 (M): HA 4.432 4.432 4.409 0.023 RESID 45 (M): C 178.153 178.153 178.784 -0.631 RESID 45 (M): CA 57.117 57.117 56.739 0.378 RESID 45 (M): CB 32.517 32.517 31.757 0.760 RESID 45 (M): H 7.740 7.740 7.826 -0.086 RESID 46 (T): N 120.159 120.159 117.028 3.131 RESID 46 (T): HA 3.620 3.620 3.948 -0.328 RESID 46 (T): C 176.389 176.389 176.354 0.035 RESID 46 (T): CA 67.416 67.416 67.439 -0.023 RESID 46 (T): CB 68.208 68.208 68.377 -0.169 RESID 46 (T): H 8.190 8.190 8.800 -0.610 RESID 47 (A): N 124.729 124.729 123.533 1.196 RESID 47 (A): HA 4.060 4.060 4.146 -0.086 RESID 47 (A): C 179.554 179.554 179.046 0.508 RESID 47 (A): CA 55.195 55.195 54.821 0.374 RESID 47 (A): CB 17.654 17.654 18.304 -0.650 RESID 47 (A): H 8.292 8.292 7.857 0.435 RESID 48 (L): N 122.244 122.244 120.922 1.322 RESID 48 (L): HA 4.195 4.195 4.065 0.130 RESID 48 (L): C 178.022 178.022 178.513 -0.491 RESID 48 (L): CA 57.695 57.695 57.458 0.237 RESID 48 (L): CB 41.236 41.236 41.691 -0.455 RESID 48 (L): H 7.723 7.723 7.709 0.014 RESID 49 (A): N 120.883 120.883 120.550 0.333 RESID 49 (A): HA 3.854 3.854 3.896 -0.042 RESID 49 (A): C 178.770 178.770 179.397 -0.627 RESID 49 (A): CA 55.836 55.836 55.154 0.682 RESID 49 (A): CB 17.137 17.137 18.296 -1.159 RESID 49 (A): H 8.210 8.210 8.301 -0.091 RESID 50 (T): N 113.676 113.676 115.250 -1.574 RESID 50 (T): HA 3.765 3.765 3.851 -0.086 RESID 50 (T): C 175.836 175.836 176.280 -0.444 RESID 50 (T): CA 66.975 66.975 67.776 -0.801 RESID 50 (T): CB 68.976 68.976 68.659 0.317 RESID 50 (T): H 7.891 7.891 7.651 0.240 RESID 51 (E): N 123.445 123.445 122.305 1.140 RESID 51 (E): HA 4.221 4.221 4.031 0.190 RESID 51 (E): C 179.906 179.906 178.776 1.130 RESID 51 (E): CA 59.436 59.436 59.264 0.172 RESID 51 (E): CB 29.498 29.498 29.650 -0.152 RESID 51 (E): H 7.877 7.877 7.696 0.181 RESID 52 (L): N 121.629 121.629 119.385 2.244 RESID 52 (L): HA 3.907 3.907 4.003 -0.096 RESID 52 (L): C 178.993 178.993 179.090 -0.097 RESID 52 (L): CA 57.840 57.840 57.666 0.174 RESID 52 (L): CB 42.076 42.076 41.769 0.307 RESID 52 (L): H 8.670 8.670 7.468 1.202 RESID 53 (L): N 119.996 119.996 120.030 -0.034 RESID 53 (L): HA 3.949 3.949 3.800 0.149 RESID 53 (L): C 179.950 179.950 179.031 0.919 RESID 53 (L): CA 58.480 58.480 58.094 0.386 RESID 53 (L): CB 41.341 41.341 41.017 0.323 RESID 53 (L): H 8.336 8.336 7.586 0.750 RESID 54 (D): N 120.632 120.632 119.132 1.500 RESID 54 (D): HA 4.409 4.409 4.470 -0.061 RESID 54 (D): C 179.383 179.383 178.875 0.508 RESID 54 (D): CA 57.510 57.510 57.352 0.157 RESID 54 (D): CB 40.275 40.275 40.043 0.232 RESID 54 (D): H 7.884 7.884 7.803 0.081 RESID 55 (T): N 121.006 121.006 117.667 3.339 RESID 55 (T): HA 3.923 3.923 4.132 -0.209 RESID 55 (T): C 177.066 177.066 176.810 0.256 RESID 55 (T): CA 67.018 67.018 66.263 0.755 RESID 55 (T): CB 68.725 68.725 68.520 0.205 RESID 55 (T): H 8.279 8.279 7.596 0.683 RESID 56 (I): N 125.465 125.465 122.940 2.525 RESID 56 (I): HA 3.748 3.748 3.821 -0.073 RESID 56 (I): C 177.879 177.879 178.013 -0.134 RESID 56 (I): CA 65.765 65.765 65.893 -0.128 RESID 56 (I): CB 38.646 38.646 37.771 0.875 RESID 56 (I): H 8.872 8.872 8.784 0.088 RESID 57 (E): N 119.951 119.951 119.515 0.436 RESID 57 (E): HA 4.034 4.034 4.007 0.027 RESID 57 (E): C 179.357 179.357 179.219 0.138 RESID 57 (E): CA 59.241 59.241 59.816 -0.575 RESID 57 (E): CB 29.226 29.226 29.423 -0.197 RESID 57 (E): H 8.024 8.024 8.137 -0.113 RESID 58 (A): N 122.402 122.402 122.819 -0.417 RESID 58 (A): HA 4.044 4.044 4.147 -0.103 RESID 58 (A): C 180.049 180.049 179.709 0.340 RESID 58 (A): CA 55.167 55.167 55.044 0.123 RESID 58 (A): CB 17.836 17.836 18.389 -0.553 RESID 58 (A): H 8.026 8.026 8.286 -0.260 RESID 59 (F): N 122.034 122.034 120.457 1.577 RESID 59 (F): HA 4.165 4.165 4.234 -0.069 RESID 59 (F): C 177.169 177.169 177.260 -0.091 RESID 59 (F): CA 61.373 61.373 61.194 0.179 RESID 59 (F): CB 39.384 39.384 39.701 -0.317 RESID 59 (F): H 8.243 8.243 8.791 -0.548 RESID 60 (K): N 117.415 117.415 119.917 -2.502 RESID 60 (K): HA 3.490 3.490 3.641 -0.151 RESID 60 (K): C 179.705 179.705 178.735 0.970 RESID 60 (K): CA 60.051 60.051 59.569 0.482 RESID 60 (K): CB 32.376 32.376 32.612 -0.236 RESID 60 (K): H 7.978 7.978 8.631 -0.653 RESID 61 (K): N 119.540 119.540 117.796 1.744 RESID 61 (K): HA 3.942 3.942 3.971 -0.029 RESID 61 (K): C 178.728 178.728 178.792 -0.064 RESID 61 (K): CA 58.878 58.878 59.427 -0.549 RESID 61 (K): CB 32.626 32.626 32.274 0.352 RESID 61 (K): H 7.853 7.853 8.252 -0.399 RESID 62 (E): N 121.166 121.166 117.176 3.990 RESID 62 (E): HA 3.933 3.933 4.023 -0.090 RESID 62 (E): C 178.405 178.405 177.272 1.133 RESID 62 (E): CA 58.655 58.655 58.424 0.231 RESID 62 (E): CB 29.439 29.439 29.659 -0.220 RESID 62 (E): H 7.956 7.956 7.628 0.328 RESID 63 (I): N 117.896 117.896 116.466 1.430 RESID 63 (I): HA 3.707 3.707 4.144 -0.437 RESID 63 (I): C 177.438 177.438 176.537 0.901 RESID 63 (I): CA 61.473 61.473 60.276 1.197 RESID 63 (I): CB 36.546 36.546 38.960 -2.414 RESID 63 (I): H 7.652 7.652 7.273 0.379 RESID 64 (G): N 108.028 108.028 108.719 -0.691 RESID 64 (G): C 175.261 175.261 175.263 -0.002 RESID 64 (G): CA 45.891 45.891 47.168 -1.277 RESID 64 (G): H 7.654 7.654 8.298 -0.644 RESID 65 (G): N 108.488 108.488 107.732 0.756 RESID 65 (G): C 174.844 174.844 175.258 -0.414 RESID 65 (G): CA 45.608 45.608 45.550 0.058 RESID 65 (G): H 7.817 7.817 8.095 -0.278 RESID 66 (E): N 121.078 121.078 118.960 2.118 RESID 66 (E): HA 4.167 4.167 4.113 0.054 RESID 66 (E): C 177.218 177.218 177.120 0.098 RESID 66 (E): CA 57.075 57.075 58.837 -1.762 RESID 66 (E): CB 30.015 30.015 29.944 0.071 RESID 66 (E): H 8.195 8.195 8.780 -0.585 RESID 67 (S): N 116.370 116.370 109.967 6.403 RESID 67 (S): HA 4.187 4.187 4.525 -0.338 RESID 67 (S): C 174.670 174.670 175.696 -1.026 RESID 67 (S): CA 58.875 58.875 59.283 -0.408 RESID 67 (S): CB 63.783 63.783 64.689 -0.906 RESID 67 (S): H 8.205 8.205 8.098 0.107 RESID 68 (E): N 122.388 122.388 123.648 -1.260 RESID 68 (E): HA 4.173 4.173 4.140 0.033 RESID 68 (E): C 176.364 176.364 178.107 -1.743 RESID 68 (E): CA 56.734 56.734 58.917 -2.183 RESID 68 (E): CB 29.986 29.986 29.220 0.766 RESID 68 (E): H 8.170 8.170 8.821 -0.651 RESID 69 (A): N 124.265 124.265 120.728 3.537 RESID 69 (A): HA 4.212 4.212 4.328 -0.116 RESID 69 (A): C 178.042 178.042 178.567 -0.525 RESID 69 (A): CA 52.468 52.468 54.567 -2.099 RESID 69 (A): CB 19.411 19.411 18.362 1.049 RESID 69 (A): H 7.931 7.931 8.034 -0.103 RESID 70 (E): N 121.086 121.086 117.618 3.468 RESID 70 (E): HA 4.110 4.110 3.978 0.132 RESID 70 (E): C 180.047 180.047 177.854 2.193 RESID 70 (E): CA 57.325 57.325 58.593 -1.268 RESID 70 (E): CB 29.969 29.969 29.577 0.392 RESID 70 (E): H 8.447 8.447 7.707 0.740 RESID 71 (D): N 120.210 120.210 117.474 2.736 RESID 71 (D): HA 4.545 4.545 4.535 0.010 RESID 71 (D): C 176.385 176.385 176.696 -0.311 RESID 71 (D): CA 54.149 54.149 56.321 -2.172 RESID 71 (D): CB 40.756 40.756 41.223 -0.467 RESID 71 (D): H 8.308 8.308 7.548 0.760 RESID 72 (S): N 116.137 116.137 113.271 2.866 RESID 72 (S): HA 4.259 4.259 4.648 -0.389 RESID 72 (S): C 174.578 174.578 173.108 1.470 RESID 72 (S): CA 58.851 58.851 57.646 1.205 RESID 72 (S): CB 63.870 63.870 63.230 0.640 RESID 72 (S): H 7.954 7.954 7.771 0.183 RESID 73 (D): N 122.500 122.500 124.983 -2.483 RESID 73 (D): HA 4.534 4.534 4.783 -0.249 RESID 73 (D): C 176.903 176.903 176.247 0.656 RESID 73 (D): CA 54.442 54.442 54.099 0.343 RESID 73 (D): CB 41.253 41.253 40.193 1.060 RESID 73 (D): H 8.384 8.384 8.809 -0.425 RESID 74 (K): N 123.374 123.374 119.925 3.449 RESID 74 (K): HA 4.099 4.099 4.391 -0.292 RESID 74 (K): C 177.606 177.606 178.657 -1.051 RESID 74 (K): CA 57.527 57.527 58.353 -0.826 RESID 74 (K): CB 32.115 32.115 33.450 -1.335 RESID 74 (K): H 8.338 8.338 7.618 0.720 RESID 75 (S): N 116.404 116.404 115.698 0.706 RESID 75 (S): HA 4.190 4.190 4.275 -0.085 RESID 75 (S): C 176.030 176.030 176.398 -0.368 RESID 75 (S): CA 60.560 60.560 61.387 -0.827 RESID 75 (S): CB 62.971 62.971 62.929 0.042 RESID 75 (S): H 8.409 8.409 8.318 0.091 RESID 76 (L): N 123.753 123.753 123.294 0.459 RESID 76 (L): HA 4.121 4.121 4.141 -0.020 RESID 76 (L): C 178.263 178.263 177.573 0.690 RESID 76 (L): CA 56.665 56.665 57.275 -0.610 RESID 76 (L): CB 41.538 41.538 41.661 -0.123 RESID 76 (L): H 8.068 8.068 7.826 0.242 RESID 77 (H): N 120.235 120.235 118.443 1.792 RESID 77 (H): HA 4.372 4.372 4.211 0.161 RESID 77 (H): C 177.974 177.974 177.299 0.675 RESID 77 (H): CA 58.504 58.504 59.949 -1.445 RESID 77 (H): CB 30.124 30.124 29.498 0.626 RESID 77 (H): H 7.955 7.955 8.245 -0.290 RESID 78 (V): N 121.721 121.721 119.913 1.808 RESID 78 (V): HA 3.612 3.612 3.577 0.035 RESID 78 (V): C 177.688 177.688 177.635 0.053 RESID 78 (V): CA 65.817 65.817 65.914 -0.097 RESID 78 (V): CB 31.729 31.729 31.838 -0.109 RESID 78 (V): H 7.953 7.953 7.596 0.357 RESID 79 (M): N 119.138 119.138 118.630 0.508 RESID 79 (M): HA 3.879 3.879 3.948 -0.069 RESID 79 (M): C 180.609 180.609 178.118 2.491 RESID 79 (M): CA 59.210 59.210 58.967 0.243 RESID 79 (M): CB 34.157 34.157 32.283 1.874 RESID 79 (M): H 8.132 8.132 7.818 0.314 RESID 80 (N): N 117.000 117.000 117.271 -0.271 RESID 80 (N): HA 4.161 4.161 4.315 -0.154 RESID 80 (N): C 178.212 178.212 176.902 1.310 RESID 80 (N): CA 56.827 56.827 56.166 0.661 RESID 80 (N): CB 38.920 38.920 38.151 0.769 RESID 80 (N): H 8.195 8.195 8.424 -0.229 RESID 81 (T): N 116.021 116.021 117.170 -1.149 RESID 81 (T): HA 3.975 3.975 3.988 -0.013 RESID 81 (T): C 175.237 175.237 176.336 -1.099 RESID 81 (T): CA 66.507 66.507 67.161 -0.654 RESID 81 (T): CB 68.813 68.813 68.565 0.248 RESID 81 (T): H 7.952 7.952 7.810 0.142 RESID 82 (L): N 119.041 119.041 119.719 -0.678 RESID 82 (L): HA 4.040 4.040 4.074 -0.034 RESID 82 (L): C 177.541 177.541 177.966 -0.425 RESID 82 (L): CA 56.468 56.468 57.537 -1.069 RESID 82 (L): CB 42.247 42.247 41.767 0.480 RESID 82 (L): H 7.655 7.655 7.486 0.169 RESID 83 (I): N 118.063 118.063 116.151 1.912 RESID 83 (I): HA 3.805 3.805 3.918 -0.113 RESID 83 (I): C 176.681 176.681 178.692 -2.011 RESID 83 (I): CA 63.188 63.188 63.863 -0.675 RESID 83 (I): CB 37.939 37.939 38.335 -0.396 RESID 83 (I): H 7.455 7.455 7.103 0.352 RESID 84 (H): N 116.118 116.118 117.190 -1.072 RESID 84 (H): HA 4.568 4.568 4.463 0.105 RESID 84 (H): C 175.568 175.568 175.577 -0.009 RESID 84 (H): CA 58.425 58.425 57.956 0.469 RESID 84 (H): CB 31.801 31.801 30.345 1.456 RESID 84 (H): H 7.168 7.168 8.495 -1.327 RESID 85 (D): N 122.411 122.411 119.852 2.559 RESID 85 (D): HA 4.546 4.546 4.740 -0.194 RESID 85 (D): C 175.527 175.527 176.649 -1.122 RESID 85 (D): CA 53.215 53.215 53.303 -0.088 RESID 85 (D): CB 40.936 40.936 40.822 0.114 RESID 85 (D): H 8.576 8.576 8.207 0.369 RESID 86 (Q): N 122.561 122.561 126.739 -4.178 RESID 86 (Q): HA 4.077 4.077 4.177 -0.100 RESID 86 (Q): C 178.518 178.518 177.901 0.617 RESID 86 (Q): CA 57.816 57.816 58.768 -0.952 RESID 86 (Q): CB 29.165 29.165 28.924 0.241 RESID 86 (Q): H 8.715 8.715 8.493 0.222 RESID 87 (E): N 121.616 121.616 119.286 2.330 RESID 87 (E): HA 4.042 4.042 3.705 0.337 RESID 87 (E): C 178.154 178.154 178.009 0.145 RESID 87 (E): CA 59.051 59.051 59.170 -0.119 RESID 87 (E): CB 29.231 29.231 29.536 -0.305 RESID 87 (E): H 8.073 8.073 8.138 -0.065 RESID 88 (K): N 119.006 119.006 119.426 -0.420 RESID 88 (K): HA 3.754 3.754 3.991 -0.237 RESID 88 (K): C 177.129 177.129 178.597 -1.468 RESID 88 (K): CA 59.721 59.721 59.046 0.675 RESID 88 (K): CB 32.253 32.253 32.470 -0.217 RESID 88 (K): H 7.525 7.525 7.924 -0.399 RESID 89 (A): N 121.945 121.945 121.499 0.446 RESID 89 (A): HA 3.734 3.734 4.034 -0.300 RESID 89 (A): C 177.545 177.545 178.960 -1.415 RESID 89 (A): CA 55.977 55.977 55.117 0.860 RESID 89 (A): CB 18.763 18.763 18.022 0.741 RESID 89 (A): H 8.472 8.472 8.168 0.304 RESID 90 (K): N 117.743 117.743 119.020 -1.277 RESID 90 (K): HA 4.015 4.015 2.603 1.412 RESID 90 (K): C 177.667 177.667 178.430 -0.763 RESID 90 (K): CA 58.703 58.703 58.651 0.052 RESID 90 (K): CB 32.779 32.779 31.387 1.393 RESID 90 (K): H 6.684 6.684 7.645 -0.961 RESID 91 (I): N 117.216 117.216 118.960 -1.744 RESID 91 (I): HA 3.414 3.414 3.578 -0.164 RESID 91 (I): C 178.422 178.422 177.809 0.613 RESID 91 (I): CA 64.094 64.094 65.119 -1.025 RESID 91 (I): CB 37.481 37.481 37.765 -0.284 RESID 91 (I): H 7.196 7.196 7.365 -0.169 RESID 92 (Y): N 122.201 122.201 121.453 0.748 RESID 92 (Y): HA 4.047 4.047 4.309 -0.262 RESID 92 (Y): C 177.726 177.726 177.650 0.076 RESID 92 (Y): CA 61.771 61.771 61.208 0.563 RESID 92 (Y): CB 39.295 39.295 38.410 0.885 RESID 92 (Y): H 8.466 8.466 7.689 0.777 RESID 93 (M): N 117.420 117.420 119.634 -2.214 RESID 93 (M): HA 3.896 3.896 3.976 -0.080 RESID 93 (M): C 180.221 180.221 177.845 2.376 RESID 93 (M): CA 57.586 57.586 58.091 -0.505 RESID 93 (M): CB 30.854 30.854 32.200 -1.346 RESID 93 (M): H 8.269 8.269 8.589 -0.320 RESID 94 (L): N 125.183 125.183 120.276 4.907 RESID 94 (L): HA 3.826 3.826 3.890 -0.064 RESID 94 (L): C 177.787 177.787 178.181 -0.394 RESID 94 (L): CA 58.729 58.729 58.476 0.253 RESID 94 (L): CB 42.188 42.188 41.594 0.594 RESID 94 (L): H 8.733 8.733 8.297 0.436 RESID 95 (N): N 121.517 121.517 118.578 2.939 RESID 95 (N): HA 4.184 4.184 4.299 -0.115 RESID 95 (N): C 178.481 178.481 177.714 0.767 RESID 95 (N): CA 56.312 56.312 56.863 -0.551 RESID 95 (N): H 8.951 8.951 8.272 0.679 RESID 96 (F): N 122.778 122.778 121.565 1.213 RESID 96 (F): HA 4.341 4.341 4.110 0.231 RESID 96 (F): C 177.925 177.925 176.805 1.120 RESID 96 (F): CA 62.427 62.427 61.746 0.681 RESID 96 (F): H 8.454 8.454 8.559 -0.105 RESID 97 (T): N 117.115 117.115 116.670 0.445 RESID 97 (T): HA 3.369 3.369 3.805 -0.436 RESID 97 (T): C 176.185 176.185 176.907 -0.722 RESID 97 (T): CA 68.090 68.090 67.038 1.052 RESID 97 (T): CB 68.087 68.087 68.390 -0.303 RESID 97 (T): H 8.209 8.209 8.633 -0.424 RESID 98 (M): N 119.373 119.373 120.397 -1.024 RESID 98 (M): HA 4.360 4.360 4.396 -0.036 RESID 98 (M): C 177.887 177.887 178.683 -0.796 RESID 98 (M): CA 58.143 58.143 58.141 0.002 RESID 98 (M): CB 31.948 31.948 31.542 0.406 RESID 98 (M): H 8.958 8.958 8.930 0.028 RESID 99 (S): N 114.517 114.517 116.531 -2.014 RESID 99 (S): HA 4.043 4.043 4.144 -0.101 RESID 99 (S): C 176.195 176.195 176.860 -0.665 RESID 99 (S): CA 62.481 62.481 61.541 0.940 RESID 99 (S): CB 62.692 62.692 62.411 0.281 RESID 99 (S): H 7.708 7.708 8.122 -0.414 RESID 100 (L): N 125.126 125.126 123.679 1.447 RESID 100 (L): HA 3.913 3.913 3.979 -0.066 RESID 100 (L): C 177.327 177.327 177.919 -0.592 RESID 100 (L): CA 58.005 58.005 57.420 0.585 RESID 100 (L): CB 41.841 41.841 41.677 0.164 RESID 100 (L): H 7.277 7.277 7.694 -0.417 RESID 101 (Y): N 120.940 120.940 119.730 1.210 RESID 101 (Y): HA 4.143 4.143 4.088 0.055 RESID 101 (Y): C 176.784 176.784 177.512 -0.728 RESID 101 (Y): CA 61.543 61.543 61.598 -0.055 RESID 101 (Y): CB 40.909 40.909 38.343 2.567 RESID 101 (Y): H 8.858 8.858 8.804 0.054 RESID 102 (N): N 119.067 119.067 117.251 1.816 RESID 102 (N): HA 4.116 4.116 4.127 -0.011 RESID 102 (N): C 178.713 178.713 177.442 1.271 RESID 102 (N): CA 55.734 55.734 55.950 -0.216 RESID 102 (N): H 8.700 8.700 8.747 -0.047 RESID 103 (E): N 119.558 119.558 119.925 -0.367 RESID 103 (E): HA 3.944 3.944 3.901 0.043 RESID 103 (E): C 179.012 179.012 178.991 0.021 RESID 103 (E): CA 59.506 59.506 59.551 -0.045 RESID 103 (E): CB 29.349 29.349 29.478 -0.129 RESID 103 (E): H 7.599 7.599 7.981 -0.382 RESID 104 (K): N 120.218 120.218 118.840 1.378 RESID 104 (K): HA 4.051 4.051 4.044 0.007 RESID 104 (K): C 178.477 178.477 178.940 -0.463 RESID 104 (K): CA 56.534 56.534 58.157 -1.623 RESID 104 (K): CB 29.108 29.108 32.118 -3.010 RESID 104 (K): H 8.311 8.311 7.560 0.751 RESID 105 (L): N 122.110 122.110 120.342 1.768 RESID 105 (L): HA 3.774 3.774 3.905 -0.131 RESID 105 (L): C 180.224 180.224 178.561 1.663 RESID 105 (L): CA 58.148 58.148 57.626 0.522 RESID 105 (L): CB 42.394 42.394 41.429 0.965 RESID 105 (L): H 8.604 8.604 7.817 0.787 RESID 106 (K): N 119.031 119.031 119.289 -0.258 RESID 106 (K): HA 4.035 4.035 3.792 0.243 RESID 106 (K): C 178.496 178.496 178.904 -0.408 RESID 106 (K): CA 59.820 59.820 59.453 0.367 RESID 106 (K): CB 31.956 31.956 32.117 -0.162 RESID 106 (K): H 7.339 7.339 8.024 -0.685 RESID 107 (Q): N 121.417 121.417 117.325 4.092 RESID 107 (Q): HA 3.744 3.744 3.822 -0.079 RESID 107 (Q): C 178.103 178.103 178.801 -0.698 RESID 107 (Q): CA 58.582 58.582 58.023 0.559 RESID 107 (Q): CB 26.969 26.969 27.942 -0.973 RESID 107 (Q): H 7.590 7.590 7.492 0.098 RESID 108 (L): N 120.629 120.629 118.841 1.788 RESID 108 (L): HA 3.806 3.806 4.485 -0.679 RESID 108 (L): C 178.978 178.978 178.509 0.469 RESID 108 (L): CA 58.306 58.306 57.389 0.917 RESID 108 (L): CB 42.112 42.112 41.801 0.311 RESID 108 (L): H 8.450 8.450 7.393 1.057 RESID 109 (K): N 119.584 119.584 117.434 2.150 RESID 109 (K): HA 4.166 4.166 4.088 0.078 RESID 109 (K): C 177.859 177.859 177.101 0.758 RESID 109 (K): CA 58.746 58.746 58.720 0.026 RESID 109 (K): CB 32.637 32.637 32.768 -0.131 RESID 109 (K): H 7.295 7.295 7.755 -0.460 RESID 110 (D): N 116.950 116.950 113.263 3.687 RESID 110 (D): HA 4.604 4.604 4.993 -0.389 RESID 110 (D): C 177.157 177.157 174.960 2.197 RESID 110 (D): CA 55.768 55.768 54.387 1.381 RESID 110 (D): CB 42.724 42.724 43.344 -0.620 RESID 110 (D): H 7.807 7.807 7.720 0.087 RESID 111 (G): N 114.046 114.046 110.168 3.878 RESID 111 (G): CA 41.845 41.845 44.300 -2.454 RESID 111 (G): H 8.554 8.554 7.353 1.201 RESID 112 (P): HA 4.552 4.552 4.039 0.513 RESID 112 (P): C 174.967 174.967 175.767 -0.800 RESID 112 (P): CA 61.222 61.222 62.780 -1.558 RESID 112 (P): CB 35.056 35.056 32.169 2.887 RESID 113 (W): N 123.139 123.139 122.935 0.204 RESID 113 (W): HA 4.650 4.650 4.835 -0.185 RESID 113 (W): C 174.604 174.604 175.401 -0.797 RESID 113 (W): CA 58.154 58.154 56.694 1.460 RESID 113 (W): CB 27.048 27.048 31.167 -4.119 RESID 113 (W): H 8.671 8.671 8.555 0.116 RESID 114 (D): N 121.440 121.440 118.878 2.562 RESID 114 (D): HA 4.930 4.930 4.792 0.138 RESID 114 (D): C 176.979 176.979 176.057 0.922 RESID 114 (D): CA 52.223 52.223 52.737 -0.514 RESID 114 (D): CB 43.192 43.192 42.196 0.996 RESID 114 (D): H 6.950 6.950 8.135 -1.185 RESID 115 (V): N 118.386 118.386 120.272 -1.886 RESID 115 (V): HA 3.825 3.825 3.794 0.031 RESID 115 (V): C 177.760 177.760 178.042 -0.282 RESID 115 (V): CA 65.611 65.611 65.340 0.271 RESID 115 (V): CB 31.657 31.657 32.080 -0.423 RESID 115 (V): H 8.181 8.181 8.369 -0.188 RESID 116 (M): N 120.354 120.354 118.642 1.712 RESID 116 (M): HA 4.284 4.284 4.142 0.142 RESID 116 (M): C 179.336 179.336 178.187 1.149 RESID 116 (M): CA 57.392 57.392 58.835 -1.443 RESID 116 (M): CB 30.450 30.450 32.223 -1.773 RESID 116 (M): H 7.661 7.661 7.944 -0.283 RESID 117 (L): N 125.774 125.774 120.472 5.302 RESID 117 (L): HA 4.129 4.129 4.120 0.009 RESID 117 (L): C 178.399 178.399 178.473 -0.074 RESID 117 (L): CA 58.353 58.353 58.613 -0.260 RESID 117 (L): CB 40.392 40.392 41.724 -1.332 RESID 117 (L): H 8.179 8.179 8.915 -0.736 RESID 118 (K): N 118.471 118.471 118.826 -0.355 RESID 118 (K): HA 3.824 3.824 3.960 -0.136 RESID 118 (K): C 178.259 178.259 179.083 -0.824 RESID 118 (K): CA 60.497 60.497 59.978 0.519 RESID 118 (K): CB 32.355 32.355 32.305 0.050 RESID 118 (K): H 7.359 7.359 7.492 -0.133 RESID 119 (R): N 117.838 117.838 118.214 -0.376 RESID 119 (R): HA 4.158 4.158 4.242 -0.084 RESID 119 (R): C 180.132 180.132 179.197 0.935 RESID 119 (R): CA 59.535 59.535 59.503 0.032 RESID 119 (R): CB 29.994 29.994 30.386 -0.392 RESID 119 (R): H 8.316 8.316 8.109 0.207 RESID 120 (S): N 117.258 117.258 116.140 1.118 RESID 120 (S): HA 4.374 4.374 4.334 0.040 RESID 120 (S): C 176.034 176.034 176.851 -0.817 RESID 120 (S): CA 62.728 62.728 61.528 1.200 RESID 120 (S): CB 63.050 63.050 62.720 0.330 RESID 120 (S): H 8.598 8.598 8.181 0.417 RESID 121 (L): N 125.307 125.307 123.256 2.051 RESID 121 (L): HA 4.192 4.192 4.187 0.005 RESID 121 (L): C 179.621 179.621 178.812 0.809 RESID 121 (L): CA 58.894 58.894 57.939 0.955 RESID 121 (L): CB 41.188 41.188 41.654 -0.466 RESID 121 (L): H 8.250 8.250 8.112 0.138 RESID 122 (W): N 120.444 120.444 119.255 1.189 RESID 122 (W): HA 4.368 4.368 4.374 -0.006 RESID 122 (W): C 176.943 176.943 178.570 -1.627 RESID 122 (W): CA 61.452 61.452 61.686 -0.234 RESID 122 (W): CB 29.823 29.823 29.109 0.714 RESID 122 (W): H 7.873 7.873 7.779 0.094 RESID 123 (C): N 120.188 120.188 119.485 0.703 RESID 123 (C): HA 4.264 4.264 4.244 0.020 RESID 123 (C): C 176.875 176.875 176.865 0.010 RESID 123 (C): CA 60.573 60.573 62.863 -2.290 RESID 123 (C): CB 25.642 25.642 26.706 -1.064 RESID 123 (C): H 8.271 8.271 7.934 0.337 RESID 124 (C): N 116.760 116.760 119.272 -2.512 RESID 124 (C): HA 3.880 3.880 4.074 -0.194 RESID 124 (C): C 175.810 175.810 176.717 -0.907 RESID 124 (C): CA 65.646 65.646 64.889 0.757 RESID 124 (C): CB 28.069 28.069 27.707 0.362 RESID 124 (C): H 8.208 8.208 7.883 0.325 RESID 125 (I): N 121.167 121.167 121.562 -0.395 RESID 125 (I): HA 3.580 3.580 3.822 -0.242 RESID 125 (I): C 179.302 179.302 177.614 1.688 RESID 125 (I): CA 67.663 67.663 65.903 1.760 RESID 125 (I): CB 37.988 37.988 37.524 0.464 RESID 125 (I): H 8.073 8.073 7.862 0.211 RESID 126 (D): N 124.812 124.812 120.301 4.511 RESID 126 (D): HA 4.622 4.622 4.535 0.087 RESID 126 (D): C 178.091 178.091 179.095 -1.004 RESID 126 (D): CA 58.885 58.885 57.572 1.313 RESID 126 (D): CB 40.408 40.408 40.354 0.054 RESID 126 (D): H 8.778 8.778 7.843 0.935 RESID 127 (L): N 122.531 122.531 120.003 2.528 RESID 127 (L): HA 3.841 3.841 3.848 -0.007 RESID 127 (L): C 179.582 179.582 178.953 0.629 RESID 127 (L): CA 58.632 58.632 57.885 0.747 RESID 127 (L): CB 42.680 42.680 41.600 1.080 RESID 127 (L): H 8.888 8.888 7.375 1.513 RESID 128 (I): N 121.311 121.311 119.153 2.158 RESID 128 (I): HA 3.938 3.938 3.680 0.258 RESID 128 (I): C 176.725 176.725 178.244 -1.519 RESID 128 (I): CA 60.922 60.922 65.257 -4.335 RESID 128 (I): CB 38.971 38.971 37.175 1.796 RESID 128 (I): H 7.469 7.469 7.680 -0.211 RESID 129 (N): N 122.727 122.727 118.343 4.384 RESID 129 (N): HA 4.582 4.582 4.375 0.207 RESID 129 (N): C 177.132 177.132 177.086 0.046 RESID 129 (N): CA 52.982 52.982 57.283 -4.301 RESID 129 (N): CB 38.792 38.792 38.420 0.372 RESID 129 (N): H 8.173 8.173 8.172 0.001 RESID 130 (I): N 120.527 120.527 121.984 -1.457 RESID 130 (I): HA 4.305 4.305 2.194 2.111 RESID 130 (I): C 175.796 175.796 177.148 -1.352 RESID 130 (I): CA 61.246 61.246 63.889 -2.643 RESID 130 (I): CB 38.797 38.797 37.218 1.579 RESID 130 (I): H 8.096 8.096 7.527 0.569 RESID 131 (D): N 122.165 122.165 121.818 0.347 RESID 131 (D): HA 4.416 4.416 3.958 0.458 RESID 131 (D): C 176.750 176.750 178.355 -1.605 RESID 131 (D): CA 55.955 55.955 57.844 -1.889 RESID 131 (D): CB 41.117 41.117 40.734 0.383 RESID 131 (D): H 8.157 8.157 7.747 0.410 RESID 132 (K): N 119.537 119.537 117.856 1.681 RESID 132 (K): HA 4.373 4.373 3.936 0.437 RESID 132 (K): C 176.405 176.405 178.474 -2.069 RESID 132 (K): CA 55.699 55.699 58.950 -3.251 RESID 132 (K): CB 32.822 32.822 32.143 0.679 RESID 132 (K): H 8.023 8.023 7.504 0.519 RESID 133 (L): N 120.242 120.242 120.008 0.234 RESID 133 (L): HA 4.158 4.158 4.228 -0.070 RESID 133 (L): C 178.449 178.449 178.914 -0.465 RESID 133 (L): CA 57.538 57.538 57.828 -0.290 RESID 133 (L): CB 41.572 41.572 42.756 -1.184 RESID 133 (L): H 8.024 8.024 7.571 0.453 RESID 134 (Q): N 117.985 117.985 116.667 1.318 RESID 134 (Q): HA 4.018 4.018 3.775 0.243 RESID 134 (Q): C 179.500 179.500 177.044 2.456 RESID 134 (Q): CA 58.175 58.175 57.661 0.514 RESID 134 (Q): CB 29.102 29.102 28.111 0.990 RESID 134 (Q): H 8.536 8.536 7.940 0.596 RESID 135 (W): N 115.550 115.550 115.787 -0.237 RESID 135 (W): HA 4.991 4.991 4.925 0.066 RESID 135 (W): C 175.170 175.170 175.382 -0.212 RESID 135 (W): CA 59.426 59.426 55.922 3.504 RESID 135 (W): CB 26.894 26.894 28.191 -1.297 RESID 135 (W): H 7.727 7.727 7.305 0.422 RESID 136 (K): N 119.841 119.841 120.665 -0.824 RESID 136 (K): HA 3.830 3.830 4.041 -0.211 RESID 136 (K): C 178.330 178.330 178.816 -0.486 RESID 136 (K): CA 60.194 60.194 60.357 -0.163 RESID 136 (K): CB 32.902 32.902 32.428 0.474 RESID 136 (K): H 6.580 6.580 7.715 -1.135 RESID 137 (E): N 115.250 115.250 116.037 -0.787 RESID 137 (E): HA 4.177 4.177 4.157 0.020 RESID 137 (E): C 176.698 176.698 177.122 -0.424 RESID 137 (E): CA 57.766 57.766 58.397 -0.631 RESID 137 (E): CB 29.221 29.221 29.367 -0.146 RESID 137 (E): H 8.549 8.549 8.779 -0.230 RESID 138 (N): N 116.578 116.578 115.576 1.002 RESID 138 (N): HA 4.943 4.943 4.742 0.201 RESID 138 (N): C 173.448 173.448 174.459 -1.011 RESID 138 (N): CA 52.681 52.681 53.462 -0.781 RESID 138 (N): CB 40.833 40.833 39.565 1.268 RESID 138 (N): H 8.337 8.337 7.669 0.668 RESID 139 (I): N 120.835 120.835 120.517 0.318 RESID 139 (I): HA 4.339 4.339 4.287 0.052 RESID 139 (I): C 175.219 175.219 175.435 -0.216 RESID 139 (I): CA 60.867 60.867 60.583 0.284 RESID 139 (I): CB 40.270 40.270 39.993 0.277 RESID 139 (I): H 7.138 7.138 7.261 -0.123 RESID 140 (M): N 123.319 123.319 122.328 0.991 RESID 140 (M): HA 4.324 4.324 4.516 -0.192 RESID 140 (M): C 177.931 177.931 177.054 0.877 RESID 140 (M): CA 58.511 58.511 55.142 3.369 RESID 140 (M): CB 65.156 65.156 64.231 0.925 RESID 140 (M): H 8.714 8.714 8.740 -0.026 RESID 141 (L): N 120.610 120.610 123.632 -3.022 RESID 141 (L): HA 4.047 4.047 4.041 0.006 RESID 141 (L): C 177.281 177.281 178.783 -1.502 RESID 141 (L): CA 58.362 58.362 58.496 -0.134 RESID 141 (L): H 8.333 8.333 8.965 -0.632 RESID 142 (D): N 121.268 121.268 121.111 0.157 RESID 142 (D): HA 4.415 4.415 4.428 -0.013 RESID 142 (D): C 175.916 175.916 178.486 -2.570 RESID 142 (D): CA 54.678 54.678 57.489 -2.811 RESID 142 (D): CB 68.329 68.329 68.212 0.117 RESID 142 (D): H 8.199 8.199 8.275 -0.076 RESID 143 (L): N 120.218 120.218 121.942 -1.724 RESID 143 (L): HA 4.108 4.108 4.121 -0.013 RESID 143 (L): C 176.205 176.205 178.839 -2.634 RESID 143 (L): CA 57.314 57.314 57.988 -0.674 RESID 143 (L): CB 39.700 39.700 41.638 -1.938 RESID 143 (L): H 7.858 7.858 8.125 -0.267 RESID 144 (I): N 121.582 121.582 124.148 -2.566 RESID 144 (I): HA 4.083 4.083 3.764 0.319 RESID 144 (I): C 177.130 177.130 177.750 -0.620 RESID 144 (I): CA 60.697 60.697 65.696 -4.999 RESID 144 (I): CB 38.565 38.565 37.233 1.332 RESID 144 (I): H 7.948 7.948 8.127 -0.179 RESID 145 (E): N 120.974 120.974 121.785 -0.811 RESID 145 (E): HA 4.049 4.049 4.131 -0.082 RESID 145 (E): C 179.664 179.664 178.461 1.203 RESID 145 (E): CA 59.673 59.673 59.857 -0.184 RESID 145 (E): CB 29.521 29.521 29.718 -0.197 RESID 145 (E): H 7.869 7.869 7.905 -0.036 RESID 146 (Q): N 118.520 118.520 120.679 -2.159 RESID 146 (Q): HA 4.034 4.034 4.019 0.015 RESID 146 (Q): C 178.820 178.820 178.006 0.814 RESID 146 (Q): CA 58.720 58.720 59.788 -1.068 RESID 146 (Q): CB 29.312 29.312 28.465 0.848 RESID 146 (Q): H 8.407 8.407 7.602 0.805 RESID 147 (G): N 108.998 108.998 109.706 -0.708 RESID 147 (G): HA 3.471 3.471 3.744 -0.273 RESID 147 (G): C 175.794 175.794 176.473 -0.679 RESID 147 (G): CA 47.525 47.525 48.156 -0.631 RESID 147 (G): CB 41.801 41.801 41.435 0.366 RESID 147 (G): H 8.059 8.059 7.536 0.523 RESID 148 (D): N 124.022 124.022 118.701 5.321 RESID 148 (D): HA 4.342 4.342 4.138 0.204 RESID 148 (D): C 175.607 175.607 178.536 -2.929 RESID 148 (D): CA 57.252 57.252 57.403 -0.151 RESID 148 (D): CB 39.918 39.918 40.383 -0.466 RESID 148 (D): H 8.522 8.522 8.442 0.080 RESID 149 (E): N 121.333 121.333 119.857 1.476 RESID 149 (E): HA 4.008 4.008 3.947 0.061 RESID 149 (E): C 175.652 175.652 178.723 -3.071 RESID 149 (E): CA 59.394 59.394 59.558 -0.164 RESID 149 (E): CB 32.048 32.048 32.241 -0.193 RESID 149 (E): H 7.768 7.768 7.987 -0.219 RESID 150 (L): N 120.820 120.820 119.084 1.736 RESID 150 (L): HA 3.718 3.718 3.940 -0.222 RESID 150 (L): C 179.476 179.476 179.362 0.114 RESID 150 (L): CA 57.656 57.656 57.844 -0.188 RESID 150 (L): CB 28.936 28.936 29.515 -0.579 RESID 150 (L): H 8.113 8.113 7.233 0.880 RESID 151 (Q): N 118.698 118.698 119.199 -0.501 RESID 151 (Q): HA 3.990 3.990 3.741 0.249 RESID 151 (Q): C 178.418 178.418 178.040 0.378 RESID 151 (Q): CA 58.570 58.570 59.369 -0.799 RESID 151 (Q): CB 38.409 38.409 37.511 0.898 RESID 151 (Q): H 8.282 8.282 7.562 0.720 RESID 152 (E): N 120.750 120.750 120.031 0.719 RESID 152 (E): HA 4.035 4.035 3.962 0.073 RESID 152 (E): C 178.916 178.916 178.866 0.050 RESID 152 (E): CA 59.223 59.223 59.370 -0.147 RESID 152 (E): CB 29.322 29.322 29.165 0.157 RESID 152 (E): H 7.499 7.499 8.192 -0.693 RESID 153 (V): N 120.317 120.317 120.471 -0.154 RESID 153 (V): HA 3.695 3.695 3.800 -0.105 RESID 153 (V): C 178.846 178.846 178.204 0.642 RESID 153 (V): CA 65.832 65.832 66.479 -0.647 RESID 153 (V): CB 31.921 31.921 31.731 0.190 RESID 153 (V): H 7.763 7.763 8.243 -0.480 RESID 154 (L): N 121.374 121.374 119.294 2.080 RESID 154 (L): HA 3.917 3.917 3.848 0.069 RESID 154 (L): C 178.836 178.836 178.528 0.308 RESID 154 (L): CA 57.439 57.439 59.165 -1.726 RESID 154 (L): CB 41.797 41.797 41.876 -0.079 RESID 154 (L): H 7.731 7.731 7.959 -0.228 RESID 155 (A): N 121.695 121.695 123.958 -2.263 RESID 155 (A): HA 4.145 4.145 3.802 0.343 RESID 155 (A): C 179.502 179.502 179.740 -0.238 RESID 155 (A): CA 54.175 54.175 55.305 -1.130 RESID 155 (A): CB 18.499 18.499 18.688 -0.189 RESID 155 (A): H 7.896 7.896 7.786 0.110 RESID 156 (M): N 117.652 117.652 118.805 -1.153 RESID 156 (M): HA 4.228 4.228 3.902 0.326 RESID 156 (M): C 177.366 177.366 178.179 -0.813 RESID 156 (M): CA 57.306 57.306 59.313 -2.007 RESID 156 (M): CB 32.373 32.373 32.536 -0.163 RESID 156 (M): H 7.778 7.778 8.299 -0.521 RESID 157 (N): N 117.853 117.853 117.206 0.647 RESID 157 (N): HA 4.588 4.588 4.168 0.420 RESID 157 (N): C 175.211 175.211 177.720 -2.509 RESID 157 (N): CA 54.068 54.068 57.215 -3.147 RESID 157 (N): CB 39.125 39.125 38.243 0.882 RESID 157 (N): H 8.009 8.009 8.374 -0.365 RESID 158 (N): N 117.684 117.684 117.460 0.224 RESID 158 (N): HA 4.612 4.612 4.312 0.300 RESID 158 (N): C 174.669 174.669 177.168 -2.499 RESID 158 (N): CA 53.554 53.554 56.122 -2.568 RESID 158 (N): CB 39.343 39.343 38.002 1.341 RESID 158 (N): H 7.951 7.951 8.795 -0.844 RESID 159 (N): N 119.399 119.399 117.085 2.314 RESID 159 (N): HA 4.583 4.583 4.374 0.209 RESID 159 (N): C 175.563 175.563 177.607 -2.044 RESID 159 (N): CA 53.901 53.901 56.577 -2.675 RESID 159 (N): CB 38.425 38.425 38.047 0.378 RESID 159 (N): H 8.319 8.319 7.591 0.728 RESID 160 (S): N 115.453 115.453 117.210 -1.757 RESID 160 (S): HA 4.324 4.324 4.092 0.232 RESID 160 (S): C 174.952 174.952 177.085 -2.133 RESID 160 (S): CA 58.851 58.851 61.265 -2.414 RESID 160 (S): CB 63.704 63.704 62.921 0.783 RESID 160 (S): H 8.297 8.297 7.493 0.804 RESID 161 (G): N 110.851 110.851 106.623 4.228 RESID 161 (G): HA 4.146 4.146 4.078 0.068 RESID 161 (G): C 173.974 173.974 177.774 -3.800 RESID 161 (G): CA 45.348 45.348 48.118 -2.770 RESID 161 (G): CB 42.245 42.245 41.775 0.470 RESID 161 (G): H 8.328 8.328 8.391 -0.063 RESID 162 (E): N 120.859 120.859 119.156 1.703 RESID 162 (E): HA 4.211 4.211 4.205 0.006 RESID 162 (E): C 177.522 177.522 177.710 -0.188 RESID 162 (E): CA 56.065 56.065 58.994 -2.929 RESID 162 (E): CB 29.852 29.852 29.185 0.667 RESID 162 (E): H 8.244 8.244 7.877 0.367 RESID 163 (L): N 124.226 124.226 117.605 6.621 RESID 163 (L): HA 3.889 3.889 4.351 -0.462 RESID 163 (L): C 178.043 178.043 176.783 1.260 RESID 163 (L): CA 57.163 57.163 54.457 2.706 RESID 163 (L): CB 41.840 41.840 42.193 -0.353 RESID 163 (L): H 8.337 8.337 7.672 0.665 RESID 164 (D): N 116.994 116.994 119.156 -2.162 RESID 164 (D): HA 4.327 4.327 4.266 0.061 RESID 164 (D): C 176.423 176.423 176.835 -0.412 RESID 164 (D): CA 55.427 55.427 54.713 0.714 RESID 164 (D): H 8.188 8.188 7.669 0.519 RESID 165 (D): N 118.967 118.967 119.318 -0.351 RESID 165 (D): HA 4.443 4.443 4.396 0.047 RESID 165 (D): C 175.654 175.654 176.167 -0.513 RESID 165 (D): CA 54.707 54.707 55.107 -0.400 RESID 165 (D): CB 40.973 40.973 41.319 -0.346 RESID 165 (D): H 7.701 7.701 7.973 -0.272 RESID 166 (I): N 122.002 122.002 119.454 2.548 RESID 166 (I): HA 4.049 4.049 4.005 0.044 RESID 166 (I): C 175.180 175.180 175.096 0.084 RESID 166 (I): CA 60.396 60.396 59.689 0.707 RESID 166 (I): CB 39.185 39.185 37.566 1.619 RESID 166 (I): H 7.388 7.388 7.207 0.181 N HA C CA CB H RESID 3 (S): 2.076 -0.037 -0.037 -1.247 -0.311 -0.434 RESID 4 (N): 3.195 -0.091 -0.858 -0.604 0.066 0.260 RESID 5 (A): 0.065 -0.261 -0.323 0.591 -0.540 1.204 RESID 6 (A): -3.701 -0.221 0.813 0.241 -0.058 0.532 RESID 7 (R): 1.817 -0.251 0.959 -0.116 -0.794 -0.158 RESID 8 (V): 3.685 -0.467 -0.284 0.716 0.017 0.325 RESID 9 (V): -0.105 -0.230 -0.555 0.697 0.633 0.687 RESID 10 (A): 0.791 -0.086 -2.692 -0.001 -0.619 -0.506 RESID 11 (T): 1.324 -0.160 -0.872 -0.958 -0.327 -0.327 RESID 12 (A): 1.595 -0.110 -0.121 0.705 0.660 0.484 RESID 13 (K): 0.207 -0.172 1.586 0.457 0.406 0.305 RESID 14 (D): 2.649 -0.061 0.893 0.612 -0.292 0.067 RESID 15 (F): 1.245 0.122 0.436 0.594 -1.517 0.380 RESID 16 (D): 1.630 -0.462 0.451 0.719 1.226 0.358 RESID 17 (K): -1.298 -0.051 0.099 0.090 0.078 -0.185 RESID 18 (V): -6.179 0.510 0.034 -2.179 -1.247 -0.496 RESID 19 (G): 1.043 ----- 0.588 0.454 ----- 0.048 RESID 20 (L): 2.250 0.291 1.005 -0.548 0.027 -0.272 RESID 21 (G): -2.015 ----- 0.247 -0.011 ----- 0.025 RESID 22 (I): -0.746 0.175 -1.511 -3.504 -1.906 0.333 RESID 23 (I): 0.782 -0.067 -0.110 1.735 0.168 -0.522 RESID 24 (G): -4.526 ----- -0.683 0.942 ----- -0.306 RESID 25 (Y): 0.023 -0.007 -1.261 0.316 0.224 -0.123 RESID 26 (Y): 0.059 -0.048 0.653 1.845 -0.731 0.056 RESID 27 (L): -0.859 0.496 0.087 0.271 1.514 0.306 RESID 28 (Q): 1.238 -0.151 -0.960 1.676 0.390 -0.320 RESID 29 (L): 0.879 -0.133 1.658 0.881 0.645 0.600 RESID 30 (Y): -0.049 0.300 -1.190 -0.896 1.520 0.137 RESID 31 (A): 0.545 -0.214 -0.374 0.544 0.092 0.696 RESID 32 (V): -2.139 -0.204 -0.915 0.742 0.078 0.497 RESID 33 (E): -0.588 -0.170 0.946 0.364 -0.146 -0.129 RESID 34 (L): -0.263 -0.271 0.609 -0.365 0.500 1.052 RESID 35 (I): 2.043 -0.030 0.015 0.146 0.911 0.857 RESID 36 (L): -2.231 -0.077 -0.046 -0.889 -1.625 0.584 RESID 37 (S): 3.399 -0.079 -0.837 0.525 -0.167 -0.673 RESID 38 (E): 0.873 0.053 -0.796 -0.401 -0.177 -0.304 RESID 39 (E): 2.403 -0.071 0.998 -0.206 0.090 -0.114 RESID 40 (D): -0.053 -0.082 -0.400 -0.772 -0.825 0.425 RESID 41 (R): -2.409 -0.205 0.626 -0.374 -1.825 -1.125 RESID 42 (S): 1.218 -0.371 0.731 0.670 -1.383 0.152 RESID 43 (Q): 0.567 0.049 0.878 -0.620 -0.792 -0.015 RESID 44 (E): 1.135 -0.092 0.813 0.629 -0.228 0.190 RESID 45 (M): 2.626 0.023 -0.631 0.378 0.760 -0.086 RESID 46 (T): 3.131 -0.328 0.035 -0.023 -0.169 -0.610 RESID 47 (A): 1.196 -0.086 0.508 0.374 -0.650 0.435 RESID 48 (L): 1.322 0.130 -0.491 0.237 -0.455 0.014 RESID 49 (A): 0.333 -0.042 -0.627 0.682 -1.159 -0.091 RESID 50 (T): -1.574 -0.086 -0.444 -0.801 0.317 0.240 RESID 51 (E): 1.140 0.190 1.130 0.172 -0.152 0.181 RESID 52 (L): 2.244 -0.096 -0.097 0.174 0.307 1.202 RESID 53 (L): -0.034 0.149 0.919 0.386 0.323 0.750 RESID 54 (D): 1.500 -0.061 0.508 0.157 0.232 0.081 RESID 55 (T): 3.339 -0.209 0.256 0.755 0.205 0.683 RESID 56 (I): 2.525 -0.073 -0.134 -0.128 0.875 0.088 RESID 57 (E): 0.436 0.027 0.138 -0.575 -0.197 -0.113 RESID 58 (A): -0.417 -0.103 0.340 0.123 -0.553 -0.260 RESID 59 (F): 1.577 -0.069 -0.091 0.179 -0.317 -0.548 RESID 60 (K): -2.502 -0.151 0.970 0.482 -0.236 -0.653 RESID 61 (K): 1.744 -0.029 -0.064 -0.549 0.352 -0.399 RESID 62 (E): 3.990 -0.090 1.133 0.231 -0.220 0.328 RESID 63 (I): 1.430 -0.437 0.901 1.197 -2.414 0.379 RESID 64 (G): -0.691 ----- -0.002 -1.277 ----- -0.644 RESID 65 (G): 0.756 ----- -0.414 0.058 ----- -0.278 RESID 66 (E): 2.118 0.054 0.098 -1.762 0.071 -0.585 RESID 67 (S): 6.403 -0.338 -1.026 -0.408 -0.906 0.107 RESID 68 (E): -1.260 0.033 -1.743 -2.183 0.766 -0.651 RESID 69 (A): 3.537 -0.116 -0.525 -2.099 1.049 -0.103 RESID 70 (E): 3.468 0.132 2.193 -1.268 0.392 0.740 RESID 71 (D): 2.736 0.010 -0.311 -2.172 -0.467 0.760 RESID 72 (S): 2.866 -0.389 1.470 1.205 0.640 0.183 RESID 73 (D): -2.483 -0.249 0.656 0.343 1.060 -0.425 RESID 74 (K): 3.449 -0.292 -1.051 -0.826 -1.335 0.720 RESID 75 (S): 0.706 -0.085 -0.368 -0.827 0.042 0.091 RESID 76 (L): 0.459 -0.020 0.690 -0.610 -0.123 0.242 RESID 77 (H): 1.792 0.161 0.675 -1.445 0.626 -0.290 RESID 78 (V): 1.808 0.035 0.053 -0.097 -0.109 0.357 RESID 79 (M): 0.508 -0.069 2.491 0.243 1.874 0.314 RESID 80 (N): -0.271 -0.154 1.310 0.661 0.769 -0.229 RESID 81 (T): -1.149 -0.013 -1.099 -0.654 0.248 0.142 RESID 82 (L): -0.678 -0.034 -0.425 -1.069 0.480 0.169 RESID 83 (I): 1.912 -0.113 -2.011 -0.675 -0.396 0.352 RESID 84 (H): -1.072 0.105 -0.009 0.469 1.456 -1.327 RESID 85 (D): 2.559 -0.194 -1.122 -0.088 0.114 0.369 RESID 86 (Q): -4.178 -0.100 0.617 -0.952 0.241 0.222 RESID 87 (E): 2.330 0.337 0.145 -0.119 -0.305 -0.065 RESID 88 (K): -0.420 -0.237 -1.468 0.675 -0.217 -0.399 RESID 89 (A): 0.446 -0.300 -1.415 0.860 0.741 0.304 RESID 90 (K): -1.277 1.412 -0.763 0.052 1.393 -0.961 RESID 91 (I): -1.744 -0.164 0.613 -1.025 -0.284 -0.169 RESID 92 (Y): 0.748 -0.262 0.076 0.563 0.885 0.777 RESID 93 (M): -2.214 -0.080 2.376 -0.505 -1.346 -0.320 RESID 94 (L): 4.907 -0.064 -0.394 0.253 0.594 0.436 RESID 95 (N): 2.939 -0.115 0.767 -0.551 ----- 0.679 RESID 96 (F): 1.213 0.231 1.120 0.681 ----- -0.105 RESID 97 (T): 0.445 -0.436 -0.722 1.052 -0.303 -0.424 RESID 98 (M): -1.024 -0.036 -0.796 0.002 0.406 0.028 RESID 99 (S): -2.014 -0.101 -0.665 0.940 0.281 -0.414 RESID 100 (L): 1.447 -0.066 -0.592 0.585 0.164 -0.417 RESID 101 (Y): 1.210 0.055 -0.728 -0.055 2.567 0.054 RESID 102 (N): 1.816 -0.011 1.271 -0.216 ----- -0.047 RESID 103 (E): -0.367 0.043 0.021 -0.045 -0.129 -0.382 RESID 104 (K): 1.378 0.007 -0.463 -1.623 -3.010 0.751 RESID 105 (L): 1.768 -0.131 1.663 0.522 0.965 0.787 RESID 106 (K): -0.258 0.243 -0.408 0.367 -0.162 -0.685 RESID 107 (Q): 4.092 -0.079 -0.698 0.559 -0.973 0.098 RESID 108 (L): 1.788 -0.679 0.469 0.917 0.311 1.057 RESID 109 (K): 2.150 0.078 0.758 0.026 -0.131 -0.460 RESID 110 (D): 3.687 -0.389 2.197 1.381 -0.620 0.087 RESID 111 (G): 3.878 ----- ----- -2.454 ----- 1.201 RESID 112 (P): ----- 0.513 -0.800 -1.558 2.887 ----- RESID 113 (W): 0.204 -0.185 -0.797 1.460 -4.119 0.116 RESID 114 (D): 2.562 0.138 0.922 -0.514 0.996 -1.185 RESID 115 (V): -1.886 0.031 -0.282 0.271 -0.423 -0.188 RESID 116 (M): 1.712 0.142 1.149 -1.443 -1.773 -0.283 RESID 117 (L): 5.302 0.009 -0.074 -0.260 -1.332 -0.736 RESID 118 (K): -0.355 -0.136 -0.824 0.519 0.050 -0.133 RESID 119 (R): -0.376 -0.084 0.935 0.032 -0.392 0.207 RESID 120 (S): 1.118 0.040 -0.817 1.200 0.330 0.417 RESID 121 (L): 2.051 0.005 0.809 0.955 -0.466 0.138 RESID 122 (W): 1.189 -0.006 -1.627 -0.234 0.714 0.094 RESID 123 (C): 0.703 0.020 0.010 -2.290 -1.064 0.337 RESID 124 (C): -2.512 -0.194 -0.907 0.757 0.362 0.325 RESID 125 (I): -0.395 -0.242 1.688 1.760 0.464 0.211 RESID 126 (D): 4.511 0.087 -1.004 1.313 0.054 0.935 RESID 127 (L): 2.528 -0.007 0.629 0.747 1.080 1.513 RESID 128 (I): 2.158 0.258 -1.519 -4.335 1.796 -0.211 RESID 129 (N): 4.384 0.207 0.046 -4.301 0.372 0.001 RESID 130 (I): -1.457 2.111 -1.352 -2.643 1.579 0.569 RESID 131 (D): 0.347 0.458 -1.605 -1.889 0.383 0.410 RESID 132 (K): 1.681 0.437 -2.069 -3.251 0.679 0.519 RESID 133 (L): 0.234 -0.070 -0.465 -0.290 -1.184 0.453 RESID 134 (Q): 1.318 0.243 2.456 0.514 0.990 0.596 RESID 135 (W): -0.237 0.066 -0.212 3.504 -1.297 0.422 RESID 136 (K): -0.824 -0.211 -0.486 -0.163 0.474 -1.135 RESID 137 (E): -0.787 0.020 -0.424 -0.631 -0.146 -0.230 RESID 138 (N): 1.002 0.201 -1.011 -0.781 1.268 0.668 RESID 139 (I): 0.318 0.052 -0.216 0.284 0.277 -0.123 RESID 140 (M): 0.991 -0.192 0.877 3.369 0.925 -0.026 RESID 141 (L): -3.022 0.006 -1.502 -0.134 ----- -0.632 RESID 142 (D): 0.157 -0.013 -2.570 -2.811 0.117 -0.076 RESID 143 (L): -1.724 -0.013 -2.634 -0.674 -1.938 -0.267 RESID 144 (I): -2.566 0.319 -0.620 -4.999 1.332 -0.179 RESID 145 (E): -0.811 -0.082 1.203 -0.184 -0.197 -0.036 RESID 146 (Q): -2.159 0.015 0.814 -1.068 0.848 0.805 RESID 147 (G): -0.708 -0.273 -0.679 -0.631 0.366 0.523 RESID 148 (D): 5.321 0.204 -2.929 -0.151 -0.466 0.080 RESID 149 (E): 1.476 0.061 -3.071 -0.164 -0.193 -0.219 RESID 150 (L): 1.736 -0.222 0.114 -0.188 -0.579 0.880 RESID 151 (Q): -0.501 0.249 0.378 -0.799 0.898 0.720 RESID 152 (E): 0.719 0.073 0.050 -0.147 0.157 -0.693 RESID 153 (V): -0.154 -0.105 0.642 -0.647 0.190 -0.480 RESID 154 (L): 2.080 0.069 0.308 -1.726 -0.079 -0.228 RESID 155 (A): -2.263 0.343 -0.238 -1.130 -0.189 0.110 RESID 156 (M): -1.153 0.326 -0.813 -2.007 -0.163 -0.521 RESID 157 (N): 0.647 0.420 -2.509 -3.147 0.882 -0.365 RESID 158 (N): 0.224 0.300 -2.499 -2.568 1.341 -0.844 RESID 159 (N): 2.314 0.209 -2.044 -2.675 0.378 0.728 RESID 160 (S): -1.757 0.232 -2.133 -2.414 0.783 0.804 RESID 161 (G): 4.228 0.068 -3.800 -2.770 0.470 -0.063 RESID 162 (E): 1.703 0.006 -0.188 -2.929 0.667 0.367 RESID 163 (L): 6.621 -0.462 1.260 2.706 -0.353 0.665 RESID 164 (D): -2.162 0.061 -0.412 0.714 ----- 0.519 RESID 165 (D): -0.351 0.047 -0.513 -0.400 -0.346 -0.272 RESID 166 (I): 2.548 0.044 0.084 0.707 1.619 0.181 DATA CS_STAT_INFO N RMS: 2.171 ppm Count: 195 Average Difference: -0.625 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 206 Average Difference: -0.013 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 194 Average Difference: 0.060 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 199 Average Difference: 0.151 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 177 Average Difference: -0.074 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 196 Average Difference: -0.104 +/- 0.494 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.208 -0.763 RESID 2 (A): HA 4.045 4.045 4.437 -0.392 RESID 2 (A): C 179.992 179.992 179.017 0.975 RESID 2 (A): CA 55.140 55.140 54.737 0.403 RESID 2 (A): CB 18.482 18.482 18.257 0.225 RESID 2 (A): H 8.545 8.545 8.435 0.110 RESID 3 (S): N 115.544 115.544 112.410 3.134 RESID 3 (S): HA 4.030 4.030 4.134 -0.104 RESID 3 (S): C 176.584 176.584 176.707 -0.123 RESID 3 (S): CA 60.748 60.748 60.911 -0.163 RESID 3 (S): CB 62.416 62.416 62.584 -0.168 RESID 3 (S): H 8.009 8.009 8.424 -0.415 RESID 4 (N): N 123.103 123.103 120.866 2.237 RESID 4 (N): HA 4.318 4.318 4.476 -0.158 RESID 4 (N): C 176.215 176.215 177.234 -1.019 RESID 4 (N): CA 55.580 55.580 55.576 0.004 RESID 4 (N): CB 38.154 38.154 37.776 0.378 RESID 4 (N): H 7.965 7.965 7.804 0.161 RESID 5 (A): N 122.314 122.314 123.196 -0.882 RESID 5 (A): HA 3.560 3.560 3.803 -0.243 RESID 5 (A): C 178.543 178.543 178.799 -0.256 RESID 5 (A): CA 55.774 55.774 54.959 0.815 RESID 5 (A): CB 17.638 17.638 18.120 -0.482 RESID 5 (A): H 8.721 8.721 7.545 1.176 RESID 6 (A): N 117.886 117.886 121.329 -3.443 RESID 6 (A): HA 3.784 3.784 3.968 -0.184 RESID 6 (A): C 180.378 180.378 179.322 1.056 RESID 6 (A): CA 55.240 55.240 55.002 0.239 RESID 6 (A): CB 17.890 17.890 18.048 -0.158 RESID 6 (A): H 7.891 7.891 7.430 0.461 RESID 7 (R): N 120.992 120.992 119.432 1.560 RESID 7 (R): HA 3.770 3.770 4.038 -0.268 RESID 7 (R): C 179.531 179.531 178.628 0.903 RESID 7 (R): CA 59.249 59.249 59.389 -0.140 RESID 7 (R): CB 29.546 29.546 30.397 -0.851 RESID 7 (R): H 7.503 7.503 7.913 -0.410 RESID 8 (V): N 123.707 123.707 119.791 3.916 RESID 8 (V): HA 3.285 3.285 3.799 -0.514 RESID 8 (V): C 177.740 177.740 178.015 -0.275 RESID 8 (V): CA 67.839 67.839 66.553 1.286 RESID 8 (V): CB 31.516 31.516 31.133 0.384 RESID 8 (V): H 8.176 8.176 8.220 -0.044 RESID 9 (V): N 119.893 119.893 120.425 -0.532 RESID 9 (V): HA 3.286 3.286 3.595 -0.309 RESID 9 (V): C 177.535 177.535 178.248 -0.713 RESID 9 (V): CA 67.549 67.549 66.556 0.993 RESID 9 (V): CB 31.683 31.683 30.772 0.911 RESID 9 (V): H 8.329 8.329 7.760 0.569 RESID 10 (A): N 122.541 122.541 121.953 0.588 RESID 10 (A): HA 3.971 3.971 4.082 -0.111 RESID 10 (A): C 177.093 177.093 179.747 -2.654 RESID 10 (A): CA 55.448 55.448 55.547 -0.099 RESID 10 (A): CB 17.791 17.791 18.439 -0.647 RESID 10 (A): H 7.802 7.802 8.563 -0.761 RESID 11 (T): N 116.946 116.946 115.917 1.029 RESID 11 (T): HA 3.821 3.821 3.994 -0.173 RESID 11 (T): C 175.702 175.702 176.652 -0.950 RESID 11 (T): CA 66.531 66.531 66.440 0.091 RESID 11 (T): CB 68.493 68.493 68.380 0.113 RESID 11 (T): H 8.187 8.187 8.567 -0.380 RESID 12 (A): N 125.357 125.357 124.372 0.985 RESID 12 (A): HA 4.003 4.003 4.118 -0.115 RESID 12 (A): C 179.401 179.401 179.361 0.040 RESID 12 (A): CA 56.083 56.083 55.382 0.701 RESID 12 (A): CB 18.855 18.855 18.240 0.615 RESID 12 (A): H 8.641 8.641 8.244 0.397 RESID 13 (K): N 117.246 117.246 117.617 -0.371 RESID 13 (K): HA 3.964 3.964 4.008 -0.044 RESID 13 (K): C 180.132 180.132 178.293 1.839 RESID 13 (K): CA 58.991 58.991 59.611 -0.620 RESID 13 (K): CB 32.014 32.014 32.047 -0.033 RESID 13 (K): H 7.961 7.961 7.638 0.323 RESID 14 (D): N 122.162 122.162 119.721 2.441 RESID 14 (D): HA 4.355 4.355 4.392 -0.037 RESID 14 (D): C 179.394 179.394 178.342 1.052 RESID 14 (D): CA 57.524 57.524 56.893 0.631 RESID 14 (D): CB 39.984 39.984 40.300 -0.316 RESID 14 (D): H 7.702 7.702 7.579 0.123 RESID 15 (F): N 119.552 119.552 117.670 1.882 RESID 15 (F): HA 4.307 4.307 4.246 0.061 RESID 15 (F): C 178.383 178.383 177.862 0.521 RESID 15 (F): CA 62.313 62.313 61.452 0.861 RESID 15 (F): CB 37.340 37.340 38.961 -1.621 RESID 15 (F): H 7.970 7.970 7.550 0.420 RESID 16 (D): N 121.464 121.464 119.523 1.941 RESID 16 (D): HA 4.016 4.016 4.503 -0.487 RESID 16 (D): C 179.923 179.923 179.170 0.753 RESID 16 (D): CA 58.030 58.030 57.803 0.227 RESID 16 (D): CB 41.407 41.407 40.876 0.531 RESID 16 (D): H 8.259 8.259 7.869 0.390 RESID 17 (K): N 118.806 118.806 120.185 -1.379 RESID 17 (K): HA 4.047 4.047 4.133 -0.086 RESID 17 (K): C 178.432 178.432 177.642 0.790 RESID 17 (K): CA 59.018 59.018 59.031 -0.013 RESID 17 (K): CB 32.592 32.592 32.689 -0.097 RESID 17 (K): H 7.842 7.842 7.626 0.216 RESID 18 (V): N 110.416 110.416 117.774 -7.358 RESID 18 (V): HA 4.523 4.523 4.103 0.420 RESID 18 (V): C 176.089 176.089 175.780 0.309 RESID 18 (V): CA 60.797 60.797 62.407 -1.610 RESID 18 (V): CB 31.194 31.194 31.724 -0.530 RESID 18 (V): H 7.198 7.198 7.420 -0.222 RESID 19 (G): N 109.008 109.008 108.100 0.908 RESID 19 (G): C 175.070 175.070 174.625 0.445 RESID 19 (G): CA 45.842 45.842 45.540 0.302 RESID 19 (G): H 7.731 7.731 7.691 0.040 RESID 20 (L): N 125.244 125.244 121.820 3.424 RESID 20 (L): HA 4.938 4.938 4.698 0.240 RESID 20 (L): C 177.890 177.890 177.461 0.429 RESID 20 (L): CA 52.674 52.674 53.366 -0.692 RESID 20 (L): CB 40.239 40.239 41.089 -0.850 RESID 20 (L): H 8.102 8.102 8.493 -0.391 RESID 21 (G): N 108.031 108.031 109.519 -1.488 RESID 21 (G): C 176.174 176.174 175.953 0.221 RESID 21 (G): CA 47.352 47.352 47.345 0.007 RESID 21 (G): H 8.046 8.046 8.730 -0.684 RESID 22 (I): N 121.173 121.173 122.100 -0.927 RESID 22 (I): HA 3.944 3.944 3.672 0.272 RESID 22 (I): C 176.119 176.119 177.579 -1.460 RESID 22 (I): CA 61.179 61.179 64.641 -3.462 RESID 22 (I): CB 35.934 35.934 37.877 -1.943 RESID 22 (I): H 8.395 8.395 7.913 0.482 RESID 23 (I): N 120.647 120.647 120.129 0.518 RESID 23 (I): HA 3.713 3.713 3.765 -0.052 RESID 23 (I): C 178.458 178.458 178.619 -0.161 RESID 23 (I): CA 64.266 64.266 62.250 2.016 RESID 23 (I): CB 36.272 36.272 35.933 0.339 RESID 23 (I): H 6.824 6.824 7.767 -0.943 RESID 24 (G): N 103.326 103.326 107.898 -4.572 RESID 24 (G): C 174.914 174.914 175.672 -0.758 RESID 24 (G): CA 47.998 47.998 47.102 0.896 RESID 24 (G): H 7.412 7.412 7.733 -0.321 RESID 25 (Y): N 124.188 124.188 124.143 0.045 RESID 25 (Y): HA 3.734 3.734 3.793 -0.059 RESID 25 (Y): C 176.055 176.055 177.216 -1.161 RESID 25 (Y): CA 60.962 60.962 60.792 0.170 RESID 25 (Y): CB 37.888 37.888 37.733 0.155 RESID 25 (Y): H 7.861 7.861 8.236 -0.375 RESID 26 (Y): N 117.390 117.390 117.303 0.087 RESID 26 (Y): HA 3.881 3.881 3.994 -0.113 RESID 26 (Y): C 178.653 178.653 178.027 0.626 RESID 26 (Y): CA 64.270 64.270 62.335 1.935 RESID 26 (Y): CB 37.453 37.453 38.193 -0.740 RESID 26 (Y): H 7.594 7.594 7.575 0.019 RESID 27 (L): N 118.536 118.536 119.554 -1.018 RESID 27 (L): HA 4.277 4.277 3.839 0.438 RESID 27 (L): C 179.025 179.025 178.934 0.091 RESID 27 (L): CA 58.382 58.382 58.197 0.186 RESID 27 (L): CB 42.595 42.595 41.112 1.482 RESID 27 (L): H 8.226 8.226 7.840 0.386 RESID 28 (Q): N 119.110 119.110 118.069 1.041 RESID 28 (Q): HA 3.665 3.665 3.836 -0.171 RESID 28 (Q): C 177.406 177.406 178.406 -1.000 RESID 28 (Q): CA 60.626 60.626 59.000 1.626 RESID 28 (Q): CB 28.959 28.959 28.539 0.420 RESID 28 (Q): H 8.007 8.007 8.338 -0.331 RESID 29 (L): N 121.623 121.623 120.810 0.813 RESID 29 (L): HA 3.718 3.718 3.892 -0.174 RESID 29 (L): C 179.706 179.706 178.111 1.595 RESID 29 (L): CA 58.382 58.382 57.572 0.810 RESID 29 (L): CB 42.114 42.114 41.465 0.648 RESID 29 (L): H 7.938 7.938 7.286 0.652 RESID 30 (Y): N 120.084 120.084 120.803 -0.719 RESID 30 (Y): HA 4.132 4.132 4.017 0.115 RESID 30 (Y): C 175.611 175.611 177.153 -1.542 RESID 30 (Y): CA 58.951 58.951 59.652 -0.701 RESID 30 (Y): CB 39.302 39.302 37.713 1.589 RESID 30 (Y): H 7.974 7.974 7.919 0.055 RESID 31 (A): N 121.802 121.802 121.311 0.491 RESID 31 (A): HA 3.343 3.343 3.480 -0.137 RESID 31 (A): C 178.911 178.911 179.305 -0.394 RESID 31 (A): CA 55.429 55.429 54.737 0.692 RESID 31 (A): CB 17.895 17.895 17.863 0.032 RESID 31 (A): H 8.504 8.504 8.004 0.500 RESID 32 (V): N 116.528 116.528 118.950 -2.422 RESID 32 (V): HA 3.249 3.249 3.346 -0.097 RESID 32 (V): C 176.963 176.963 177.856 -0.893 RESID 32 (V): CA 67.723 67.723 67.184 0.539 RESID 32 (V): CB 31.403 31.403 31.815 -0.412 RESID 32 (V): H 8.027 8.027 7.917 0.110 RESID 33 (E): N 118.609 118.609 119.218 -0.609 RESID 33 (E): HA 3.804 3.804 3.985 -0.181 RESID 33 (E): C 180.234 180.234 179.116 1.118 RESID 33 (E): CA 59.446 59.446 59.281 0.165 RESID 33 (E): CB 28.711 28.711 29.650 -0.939 RESID 33 (E): H 7.299 7.299 7.581 -0.282 RESID 34 (L): N 120.831 120.831 121.778 -0.947 RESID 34 (L): HA 3.702 3.702 3.870 -0.168 RESID 34 (L): C 180.024 180.024 179.087 0.937 RESID 34 (L): CA 57.815 57.815 58.044 -0.229 RESID 34 (L): CB 42.097 42.097 41.692 0.405 RESID 34 (L): H 8.168 8.168 7.597 0.571 RESID 35 (I): N 120.733 120.733 119.176 1.557 RESID 35 (I): HA 3.589 3.589 3.535 0.054 RESID 35 (I): C 178.501 178.501 178.357 0.144 RESID 35 (I): CA 65.363 65.363 65.352 0.011 RESID 35 (I): CB 38.960 38.960 37.679 1.281 RESID 35 (I): H 8.064 8.064 7.866 0.198 RESID 36 (L): N 115.519 115.519 119.096 -3.577 RESID 36 (L): HA 3.958 3.958 4.007 -0.049 RESID 36 (L): C 178.244 178.244 178.257 -0.013 RESID 36 (L): CA 56.069 56.069 57.418 -1.349 RESID 36 (L): CB 40.528 40.528 41.617 -1.089 RESID 36 (L): H 8.370 8.370 7.659 0.711 RESID 37 (S): N 113.976 113.976 112.042 1.934 RESID 37 (S): HA 4.197 4.197 4.261 -0.064 RESID 37 (S): C 173.934 173.934 175.182 -1.248 RESID 37 (S): CA 60.204 60.204 60.008 0.196 RESID 37 (S): CB 63.507 63.507 63.604 -0.097 RESID 37 (S): H 7.523 7.523 7.931 -0.408 RESID 38 (E): N 123.219 123.219 122.387 0.832 RESID 38 (E): HA 4.426 4.426 4.382 0.044 RESID 38 (E): C 175.767 175.767 175.531 0.236 RESID 38 (E): CA 55.046 55.046 56.146 -1.100 RESID 38 (E): CB 30.395 30.395 29.909 0.486 RESID 38 (E): H 7.185 7.185 7.584 -0.399 RESID 39 (E): N 126.955 126.955 124.195 2.760 RESID 39 (E): HA 3.985 3.985 4.039 -0.054 RESID 39 (E): C 176.861 176.861 176.099 0.762 RESID 39 (E): CA 58.331 58.331 58.226 0.105 RESID 39 (E): CB 30.008 30.008 30.181 -0.173 RESID 39 (E): H 8.632 8.632 8.639 -0.007 RESID 40 (D): N 119.763 119.763 120.082 -0.319 RESID 40 (D): HA 4.616 4.616 4.691 -0.075 RESID 40 (D): C 174.989 174.989 175.828 -0.839 RESID 40 (D): CA 53.281 53.281 54.233 -0.952 RESID 40 (D): CB 39.814 39.814 40.483 -0.669 RESID 40 (D): H 8.560 8.560 8.187 0.373 RESID 41 (R): N 119.595 119.595 122.230 -2.635 RESID 41 (R): HA 4.390 4.390 4.605 -0.215 RESID 41 (R): C 175.553 175.553 174.833 0.720 RESID 41 (R): CA 54.707 54.707 55.276 -0.569 RESID 41 (R): CB 31.865 31.865 33.859 -1.994 RESID 41 (R): H 7.443 7.443 8.555 -1.112 RESID 42 (S): N 119.463 119.463 117.578 1.885 RESID 42 (S): HA 4.381 4.381 4.722 -0.341 RESID 42 (S): C 175.361 175.361 175.029 0.332 RESID 42 (S): CA 57.137 57.137 56.414 0.723 RESID 42 (S): CB 65.166 65.166 66.188 -1.022 RESID 42 (S): H 8.556 8.556 8.171 0.385 RESID 43 (Q): N 122.535 122.535 121.796 0.739 RESID 43 (Q): HA 4.018 4.018 3.967 0.051 RESID 43 (Q): C 178.768 178.768 177.959 0.809 RESID 43 (Q): CA 59.073 59.073 59.916 -0.843 RESID 43 (Q): CB 27.871 27.871 28.555 -0.684 RESID 43 (Q): H 9.087 9.087 8.962 0.125 RESID 44 (E): N 120.308 120.308 118.547 1.761 RESID 44 (E): HA 3.982 3.982 4.053 -0.071 RESID 44 (E): C 179.737 179.737 178.949 0.788 RESID 44 (E): CA 60.142 60.142 59.163 0.979 RESID 44 (E): CB 28.801 28.801 29.340 -0.539 RESID 44 (E): H 8.958 8.958 8.704 0.254 RESID 45 (M): N 120.968 120.968 118.791 2.177 RESID 45 (M): HA 4.432 4.432 4.154 0.278 RESID 45 (M): C 178.153 178.153 178.719 -0.566 RESID 45 (M): CA 57.117 57.117 59.297 -2.180 RESID 45 (M): CB 32.517 32.517 32.847 -0.330 RESID 45 (M): H 7.740 7.740 7.857 -0.117 RESID 46 (T): N 120.159 120.159 115.925 4.234 RESID 46 (T): HA 3.620 3.620 3.965 -0.345 RESID 46 (T): C 176.389 176.389 176.399 -0.010 RESID 46 (T): CA 67.416 67.416 66.770 0.646 RESID 46 (T): CB 68.208 68.208 68.520 -0.312 RESID 46 (T): H 8.190 8.190 8.566 -0.376 RESID 47 (A): N 124.729 124.729 123.905 0.824 RESID 47 (A): HA 4.060 4.060 4.177 -0.117 RESID 47 (A): C 179.554 179.554 179.420 0.134 RESID 47 (A): CA 55.195 55.195 54.803 0.392 RESID 47 (A): CB 17.654 17.654 18.112 -0.458 RESID 47 (A): H 8.292 8.292 7.957 0.335 RESID 48 (L): N 122.244 122.244 120.849 1.395 RESID 48 (L): HA 4.195 4.195 4.063 0.132 RESID 48 (L): C 178.022 178.022 178.501 -0.479 RESID 48 (L): CA 57.695 57.695 57.534 0.161 RESID 48 (L): CB 41.236 41.236 41.685 -0.449 RESID 48 (L): H 7.723 7.723 7.836 -0.113 RESID 49 (A): N 120.883 120.883 120.224 0.659 RESID 49 (A): HA 3.854 3.854 3.923 -0.069 RESID 49 (A): C 178.770 178.770 179.377 -0.607 RESID 49 (A): CA 55.836 55.836 55.117 0.719 RESID 49 (A): CB 17.137 17.137 18.187 -1.050 RESID 49 (A): H 8.210 8.210 7.863 0.347 RESID 50 (T): N 113.676 113.676 114.838 -1.162 RESID 50 (T): HA 3.765 3.765 3.914 -0.149 RESID 50 (T): C 175.836 175.836 176.305 -0.469 RESID 50 (T): CA 66.975 66.975 67.638 -0.663 RESID 50 (T): CB 68.976 68.976 68.399 0.577 RESID 50 (T): H 7.891 7.891 7.652 0.239 RESID 51 (E): N 123.445 123.445 122.518 0.927 RESID 51 (E): HA 4.221 4.221 4.041 0.180 RESID 51 (E): C 179.906 179.906 178.741 1.165 RESID 51 (E): CA 59.436 59.436 59.226 0.210 RESID 51 (E): CB 29.498 29.498 29.558 -0.060 RESID 51 (E): H 7.877 7.877 7.800 0.077 RESID 52 (L): N 121.629 121.629 119.316 2.313 RESID 52 (L): HA 3.907 3.907 4.015 -0.108 RESID 52 (L): C 178.993 178.993 179.041 -0.048 RESID 52 (L): CA 57.840 57.840 57.653 0.187 RESID 52 (L): CB 42.076 42.076 41.812 0.264 RESID 52 (L): H 8.670 8.670 7.444 1.226 RESID 53 (L): N 119.996 119.996 120.029 -0.033 RESID 53 (L): HA 3.949 3.949 3.809 0.140 RESID 53 (L): C 179.950 179.950 179.081 0.869 RESID 53 (L): CA 58.480 58.480 58.100 0.380 RESID 53 (L): CB 41.341 41.341 40.980 0.361 RESID 53 (L): H 8.336 8.336 7.552 0.784 RESID 54 (D): N 120.632 120.632 119.401 1.231 RESID 54 (D): HA 4.409 4.409 4.487 -0.078 RESID 54 (D): C 179.383 179.383 179.018 0.365 RESID 54 (D): CA 57.510 57.510 57.343 0.168 RESID 54 (D): CB 40.275 40.275 40.006 0.269 RESID 54 (D): H 7.884 7.884 7.781 0.103 RESID 55 (T): N 121.006 121.006 117.686 3.320 RESID 55 (T): HA 3.923 3.923 4.167 -0.244 RESID 55 (T): C 177.066 177.066 176.873 0.193 RESID 55 (T): CA 67.018 67.018 66.346 0.672 RESID 55 (T): CB 68.725 68.725 68.594 0.131 RESID 55 (T): H 8.279 8.279 7.504 0.775 RESID 56 (I): N 125.465 125.465 123.122 2.343 RESID 56 (I): HA 3.748 3.748 3.846 -0.098 RESID 56 (I): C 177.879 177.879 178.034 -0.155 RESID 56 (I): CA 65.765 65.765 66.874 -1.109 RESID 56 (I): CB 38.646 38.646 37.980 0.666 RESID 56 (I): H 8.872 8.872 8.884 -0.012 RESID 57 (E): N 119.951 119.951 120.204 -0.253 RESID 57 (E): HA 4.034 4.034 3.982 0.052 RESID 57 (E): C 179.357 179.357 178.740 0.617 RESID 57 (E): CA 59.241 59.241 59.835 -0.594 RESID 57 (E): CB 29.226 29.226 29.757 -0.531 RESID 57 (E): H 8.024 8.024 8.650 -0.626 RESID 58 (A): N 122.402 122.402 122.337 0.065 RESID 58 (A): HA 4.044 4.044 4.135 -0.091 RESID 58 (A): C 180.049 180.049 179.636 0.413 RESID 58 (A): CA 55.167 55.167 55.008 0.159 RESID 58 (A): CB 17.836 17.836 18.270 -0.434 RESID 58 (A): H 8.026 8.026 8.125 -0.099 RESID 59 (F): N 122.034 122.034 120.740 1.294 RESID 59 (F): HA 4.165 4.165 4.177 -0.012 RESID 59 (F): C 177.169 177.169 177.308 -0.139 RESID 59 (F): CA 61.373 61.373 61.427 -0.054 RESID 59 (F): CB 39.384 39.384 39.577 -0.193 RESID 59 (F): H 8.243 8.243 8.877 -0.634 RESID 60 (K): N 117.415 117.415 119.411 -1.996 RESID 60 (K): HA 3.490 3.490 3.713 -0.223 RESID 60 (K): C 179.705 179.705 178.523 1.182 RESID 60 (K): CA 60.051 60.051 59.384 0.667 RESID 60 (K): CB 32.376 32.376 32.556 -0.180 RESID 60 (K): H 7.978 7.978 8.655 -0.677 RESID 61 (K): N 119.540 119.540 118.730 0.810 RESID 61 (K): HA 3.942 3.942 3.993 -0.051 RESID 61 (K): C 178.728 178.728 178.719 0.009 RESID 61 (K): CA 58.878 58.878 59.386 -0.508 RESID 61 (K): CB 32.626 32.626 32.333 0.293 RESID 61 (K): H 7.853 7.853 8.111 -0.258 RESID 62 (E): N 121.166 121.166 116.509 4.657 RESID 62 (E): HA 3.933 3.933 4.044 -0.111 RESID 62 (E): C 178.405 178.405 177.268 1.137 RESID 62 (E): CA 58.655 58.655 58.504 0.151 RESID 62 (E): CB 29.439 29.439 29.675 -0.236 RESID 62 (E): H 7.956 7.956 7.782 0.174 RESID 63 (I): N 117.896 117.896 116.457 1.439 RESID 63 (I): HA 3.707 3.707 4.155 -0.448 RESID 63 (I): C 177.438 177.438 176.583 0.855 RESID 63 (I): CA 61.473 61.473 60.269 1.204 RESID 63 (I): CB 36.546 36.546 38.935 -2.389 RESID 63 (I): H 7.652 7.652 7.227 0.425 RESID 64 (G): N 108.028 108.028 108.822 -0.794 RESID 64 (G): C 175.261 175.261 175.248 0.013 RESID 64 (G): CA 45.891 45.891 47.210 -1.319 RESID 64 (G): H 7.654 7.654 8.320 -0.666 RESID 65 (G): N 108.488 108.488 107.343 1.145 RESID 65 (G): C 174.844 174.844 175.081 -0.237 RESID 65 (G): CA 45.608 45.608 45.491 0.117 RESID 65 (G): H 7.817 7.817 8.110 -0.293 RESID 66 (E): N 121.078 121.078 118.912 2.166 RESID 66 (E): HA 4.167 4.167 4.133 0.034 RESID 66 (E): C 177.218 177.218 176.917 0.301 RESID 66 (E): CA 57.075 57.075 58.614 -1.539 RESID 66 (E): CB 30.015 30.015 29.744 0.272 RESID 66 (E): H 8.195 8.195 8.586 -0.391 RESID 67 (S): N 116.370 116.370 110.482 5.888 RESID 67 (S): HA 4.187 4.187 4.505 -0.318 RESID 67 (S): C 174.670 174.670 175.487 -0.817 RESID 67 (S): CA 58.875 58.875 59.797 -0.922 RESID 67 (S): CB 63.783 63.783 64.909 -1.126 RESID 67 (S): H 8.205 8.205 8.278 -0.073 RESID 68 (E): N 122.388 122.388 122.781 -0.393 RESID 68 (E): HA 4.173 4.173 4.146 0.027 RESID 68 (E): C 176.364 176.364 178.137 -1.773 RESID 68 (E): CA 56.734 56.734 58.989 -2.255 RESID 68 (E): CB 29.986 29.986 29.268 0.718 RESID 68 (E): H 8.170 8.170 8.800 -0.630 RESID 69 (A): N 124.265 124.265 120.657 3.608 RESID 69 (A): HA 4.212 4.212 4.392 -0.180 RESID 69 (A): C 178.042 178.042 178.535 -0.493 RESID 69 (A): CA 52.468 52.468 54.557 -2.089 RESID 69 (A): CB 19.411 19.411 18.374 1.037 RESID 69 (A): H 7.931 7.931 8.031 -0.100 RESID 70 (E): N 121.086 121.086 117.647 3.439 RESID 70 (E): HA 4.110 4.110 3.976 0.134 RESID 70 (E): C 180.047 180.047 177.865 2.182 RESID 70 (E): CA 57.325 57.325 58.596 -1.271 RESID 70 (E): CB 29.969 29.969 29.578 0.391 RESID 70 (E): H 8.447 8.447 7.708 0.739 RESID 71 (D): N 120.210 120.210 117.926 2.284 RESID 71 (D): HA 4.545 4.545 4.518 0.027 RESID 71 (D): C 176.385 176.385 176.612 -0.227 RESID 71 (D): CA 54.149 54.149 56.330 -2.181 RESID 71 (D): CB 40.756 40.756 41.267 -0.511 RESID 71 (D): H 8.308 8.308 7.623 0.685 RESID 72 (S): N 116.137 116.137 113.481 2.656 RESID 72 (S): HA 4.259 4.259 4.660 -0.401 RESID 72 (S): C 174.578 174.578 173.038 1.540 RESID 72 (S): CA 58.851 58.851 57.888 0.963 RESID 72 (S): CB 63.870 63.870 63.913 -0.043 RESID 72 (S): H 7.954 7.954 7.793 0.161 RESID 73 (D): N 122.500 122.500 123.425 -0.925 RESID 73 (D): HA 4.534 4.534 4.693 -0.159 RESID 73 (D): C 176.903 176.903 176.178 0.725 RESID 73 (D): CA 54.442 54.442 54.825 -0.383 RESID 73 (D): CB 41.253 41.253 40.527 0.726 RESID 73 (D): H 8.384 8.384 8.808 -0.424 RESID 74 (K): N 123.374 123.374 120.446 2.928 RESID 74 (K): HA 4.099 4.099 4.256 -0.157 RESID 74 (K): C 177.606 177.606 178.498 -0.892 RESID 74 (K): CA 57.527 57.527 57.951 -0.424 RESID 74 (K): CB 32.115 32.115 32.802 -0.687 RESID 74 (K): H 8.338 8.338 7.918 0.420 RESID 75 (S): N 116.404 116.404 116.576 -0.172 RESID 75 (S): HA 4.190 4.190 4.295 -0.105 RESID 75 (S): C 176.030 176.030 176.641 -0.611 RESID 75 (S): CA 60.560 60.560 60.805 -0.245 RESID 75 (S): CB 62.971 62.971 62.918 0.053 RESID 75 (S): H 8.409 8.409 8.289 0.120 RESID 76 (L): N 123.753 123.753 123.370 0.383 RESID 76 (L): HA 4.121 4.121 4.114 0.007 RESID 76 (L): C 178.263 178.263 177.772 0.491 RESID 76 (L): CA 56.665 56.665 57.205 -0.539 RESID 76 (L): CB 41.538 41.538 41.767 -0.229 RESID 76 (L): H 8.068 8.068 7.899 0.169 RESID 77 (H): N 120.235 120.235 118.591 1.644 RESID 77 (H): HA 4.372 4.372 4.211 0.161 RESID 77 (H): C 177.974 177.974 177.266 0.708 RESID 77 (H): CA 58.504 58.504 60.053 -1.549 RESID 77 (H): CB 30.124 30.124 29.591 0.533 RESID 77 (H): H 7.955 7.955 8.283 -0.328 RESID 78 (V): N 121.721 121.721 120.855 0.866 RESID 78 (V): HA 3.612 3.612 3.672 -0.060 RESID 78 (V): C 177.688 177.688 177.458 0.230 RESID 78 (V): CA 65.817 65.817 66.087 -0.270 RESID 78 (V): CB 31.729 31.729 31.946 -0.217 RESID 78 (V): H 7.953 7.953 7.688 0.265 RESID 79 (M): N 119.138 119.138 118.574 0.564 RESID 79 (M): HA 3.879 3.879 3.903 -0.024 RESID 79 (M): C 180.609 180.609 178.121 2.488 RESID 79 (M): CA 59.210 59.210 59.158 0.052 RESID 79 (M): CB 34.157 34.157 32.143 2.014 RESID 79 (M): H 8.132 8.132 7.925 0.207 RESID 80 (N): N 117.000 117.000 117.403 -0.403 RESID 80 (N): HA 4.161 4.161 4.240 -0.079 RESID 80 (N): C 178.212 178.212 176.878 1.334 RESID 80 (N): CA 56.827 56.827 55.995 0.832 RESID 80 (N): CB 38.920 38.920 38.679 0.241 RESID 80 (N): H 8.195 8.195 8.511 -0.316 RESID 81 (T): N 116.021 116.021 116.763 -0.742 RESID 81 (T): HA 3.975 3.975 3.968 0.007 RESID 81 (T): C 175.237 175.237 176.167 -0.930 RESID 81 (T): CA 66.507 66.507 66.687 -0.180 RESID 81 (T): CB 68.813 68.813 68.650 0.163 RESID 81 (T): H 7.952 7.952 7.840 0.112 RESID 82 (L): N 119.041 119.041 120.156 -1.115 RESID 82 (L): HA 4.040 4.040 4.082 -0.042 RESID 82 (L): C 177.541 177.541 178.208 -0.667 RESID 82 (L): CA 56.468 56.468 57.521 -1.053 RESID 82 (L): CB 42.247 42.247 41.791 0.456 RESID 82 (L): H 7.655 7.655 7.509 0.146 RESID 83 (I): N 118.063 118.063 115.752 2.311 RESID 83 (I): HA 3.805 3.805 3.859 -0.054 RESID 83 (I): C 176.681 176.681 178.116 -1.435 RESID 83 (I): CA 63.188 63.188 63.539 -0.351 RESID 83 (I): CB 37.939 37.939 38.337 -0.399 RESID 83 (I): H 7.455 7.455 7.061 0.394 RESID 84 (H): N 116.118 116.118 116.527 -0.409 RESID 84 (H): HA 4.568 4.568 4.420 0.148 RESID 84 (H): C 175.568 175.568 175.807 -0.239 RESID 84 (H): CA 58.425 58.425 58.115 0.310 RESID 84 (H): CB 31.801 31.801 30.437 1.364 RESID 84 (H): H 7.168 7.168 8.404 -1.236 RESID 85 (D): N 122.411 122.411 120.171 2.240 RESID 85 (D): HA 4.546 4.546 4.701 -0.155 RESID 85 (D): C 175.527 175.527 176.960 -1.433 RESID 85 (D): CA 53.215 53.215 53.563 -0.348 RESID 85 (D): CB 40.936 40.936 40.805 0.131 RESID 85 (D): H 8.576 8.576 8.164 0.412 RESID 86 (Q): N 122.561 122.561 126.852 -4.291 RESID 86 (Q): HA 4.077 4.077 4.093 -0.016 RESID 86 (Q): C 178.518 178.518 178.214 0.304 RESID 86 (Q): CA 57.816 57.816 58.596 -0.780 RESID 86 (Q): CB 29.165 29.165 28.659 0.506 RESID 86 (Q): H 8.715 8.715 8.464 0.251 RESID 87 (E): N 121.616 121.616 119.512 2.104 RESID 87 (E): HA 4.042 4.042 3.795 0.247 RESID 87 (E): C 178.154 178.154 177.974 0.180 RESID 87 (E): CA 59.051 59.051 59.339 -0.288 RESID 87 (E): CB 29.231 29.231 29.448 -0.217 RESID 87 (E): H 8.073 8.073 8.137 -0.064 RESID 88 (K): N 119.006 119.006 119.400 -0.394 RESID 88 (K): HA 3.754 3.754 3.996 -0.242 RESID 88 (K): C 177.129 177.129 178.584 -1.455 RESID 88 (K): CA 59.721 59.721 59.046 0.675 RESID 88 (K): CB 32.253 32.253 32.452 -0.199 RESID 88 (K): H 7.525 7.525 7.836 -0.311 RESID 89 (A): N 121.945 121.945 121.501 0.444 RESID 89 (A): HA 3.734 3.734 4.026 -0.292 RESID 89 (A): C 177.545 177.545 178.919 -1.374 RESID 89 (A): CA 55.977 55.977 55.105 0.873 RESID 89 (A): CB 18.763 18.763 17.979 0.784 RESID 89 (A): H 8.472 8.472 8.161 0.311 RESID 90 (K): N 117.743 117.743 119.087 -1.344 RESID 90 (K): HA 4.015 4.015 2.725 1.290 RESID 90 (K): C 177.667 177.667 178.432 -0.765 RESID 90 (K): CA 58.703 58.703 58.760 -0.057 RESID 90 (K): CB 32.779 32.779 31.550 1.229 RESID 90 (K): H 6.684 6.684 7.690 -1.006 RESID 91 (I): N 117.216 117.216 118.969 -1.753 RESID 91 (I): HA 3.414 3.414 3.575 -0.161 RESID 91 (I): C 178.422 178.422 177.807 0.615 RESID 91 (I): CA 64.094 64.094 65.148 -1.054 RESID 91 (I): CB 37.481 37.481 37.766 -0.285 RESID 91 (I): H 7.196 7.196 7.400 -0.204 RESID 92 (Y): N 122.201 122.201 120.813 1.388 RESID 92 (Y): HA 4.047 4.047 4.114 -0.067 RESID 92 (Y): C 177.726 177.726 177.382 0.344 RESID 92 (Y): CA 61.771 61.771 61.800 -0.029 RESID 92 (Y): CB 39.295 39.295 38.267 1.028 RESID 92 (Y): H 8.466 8.466 7.583 0.883 RESID 93 (M): N 117.420 117.420 119.853 -2.433 RESID 93 (M): HA 3.896 3.896 3.982 -0.086 RESID 93 (M): C 180.221 180.221 177.773 2.448 RESID 93 (M): CA 57.586 57.586 58.246 -0.660 RESID 93 (M): CB 30.854 30.854 32.162 -1.308 RESID 93 (M): H 8.269 8.269 8.795 -0.526 RESID 94 (L): N 125.183 125.183 120.494 4.689 RESID 94 (L): HA 3.826 3.826 3.880 -0.054 RESID 94 (L): C 177.787 177.787 178.173 -0.386 RESID 94 (L): CA 58.729 58.729 58.539 0.190 RESID 94 (L): CB 42.188 42.188 41.564 0.624 RESID 94 (L): H 8.733 8.733 8.396 0.337 RESID 95 (N): N 121.517 121.517 118.416 3.101 RESID 95 (N): HA 4.184 4.184 4.293 -0.109 RESID 95 (N): C 178.481 178.481 177.766 0.715 RESID 95 (N): CA 56.312 56.312 56.341 -0.029 RESID 95 (N): H 8.951 8.951 8.351 0.600 RESID 96 (F): N 122.778 122.778 121.825 0.953 RESID 96 (F): HA 4.341 4.341 4.118 0.223 RESID 96 (F): C 177.925 177.925 177.210 0.715 RESID 96 (F): CA 62.427 62.427 61.645 0.782 RESID 96 (F): H 8.454 8.454 8.655 -0.201 RESID 97 (T): N 117.115 117.115 116.199 0.916 RESID 97 (T): HA 3.369 3.369 3.780 -0.411 RESID 97 (T): C 176.185 176.185 176.584 -0.399 RESID 97 (T): CA 68.090 68.090 66.866 1.224 RESID 97 (T): CB 68.087 68.087 68.178 -0.091 RESID 97 (T): H 8.209 8.209 8.811 -0.602 RESID 98 (M): N 119.373 119.373 119.981 -0.608 RESID 98 (M): HA 4.360 4.360 4.420 -0.060 RESID 98 (M): C 177.887 177.887 178.412 -0.525 RESID 98 (M): CA 58.143 58.143 57.496 0.647 RESID 98 (M): CB 31.948 31.948 31.558 0.390 RESID 98 (M): H 8.958 8.958 8.867 0.091 RESID 99 (S): N 114.517 114.517 116.867 -2.350 RESID 99 (S): HA 4.043 4.043 4.137 -0.094 RESID 99 (S): C 176.195 176.195 176.772 -0.577 RESID 99 (S): CA 62.481 62.481 61.421 1.060 RESID 99 (S): CB 62.692 62.692 62.270 0.422 RESID 99 (S): H 7.708 7.708 8.223 -0.515 RESID 100 (L): N 125.126 125.126 123.687 1.439 RESID 100 (L): HA 3.913 3.913 4.022 -0.109 RESID 100 (L): C 177.327 177.327 177.930 -0.603 RESID 100 (L): CA 58.005 58.005 57.516 0.489 RESID 100 (L): CB 41.841 41.841 41.423 0.418 RESID 100 (L): H 7.277 7.277 7.372 -0.095 RESID 101 (Y): N 120.940 120.940 119.646 1.294 RESID 101 (Y): HA 4.143 4.143 4.118 0.025 RESID 101 (Y): C 176.784 176.784 177.436 -0.652 RESID 101 (Y): CA 61.543 61.543 61.729 -0.186 RESID 101 (Y): CB 40.909 40.909 38.602 2.307 RESID 101 (Y): H 8.858 8.858 8.669 0.189 RESID 102 (N): N 119.067 119.067 117.473 1.594 RESID 102 (N): HA 4.116 4.116 4.218 -0.102 RESID 102 (N): C 178.713 178.713 177.432 1.281 RESID 102 (N): CA 55.734 55.734 56.336 -0.602 RESID 102 (N): H 8.700 8.700 8.789 -0.089 RESID 103 (E): N 119.558 119.558 119.969 -0.411 RESID 103 (E): HA 3.944 3.944 3.909 0.035 RESID 103 (E): C 179.012 179.012 178.980 0.032 RESID 103 (E): CA 59.506 59.506 59.529 -0.023 RESID 103 (E): CB 29.349 29.349 29.445 -0.096 RESID 103 (E): H 7.599 7.599 7.910 -0.311 RESID 104 (K): N 120.218 120.218 119.139 1.079 RESID 104 (K): HA 4.051 4.051 3.989 0.062 RESID 104 (K): C 178.477 178.477 178.857 -0.380 RESID 104 (K): CA 56.534 56.534 58.369 -1.835 RESID 104 (K): CB 29.108 29.108 31.954 -2.846 RESID 104 (K): H 8.311 8.311 7.459 0.852 RESID 105 (L): N 122.110 122.110 120.130 1.980 RESID 105 (L): HA 3.774 3.774 3.834 -0.060 RESID 105 (L): C 180.224 180.224 178.628 1.596 RESID 105 (L): CA 58.148 58.148 58.010 0.138 RESID 105 (L): CB 42.394 42.394 41.542 0.852 RESID 105 (L): H 8.604 8.604 7.731 0.873 RESID 106 (K): N 119.031 119.031 118.973 0.058 RESID 106 (K): HA 4.035 4.035 3.850 0.185 RESID 106 (K): C 178.496 178.496 179.404 -0.908 RESID 106 (K): CA 59.820 59.820 59.313 0.507 RESID 106 (K): CB 31.956 31.956 32.126 -0.170 RESID 106 (K): H 7.339 7.339 7.922 -0.583 RESID 107 (Q): N 121.417 121.417 119.318 2.099 RESID 107 (Q): HA 3.744 3.744 3.862 -0.118 RESID 107 (Q): C 178.103 178.103 178.339 -0.236 RESID 107 (Q): CA 58.582 58.582 58.524 0.058 RESID 107 (Q): CB 26.969 26.969 28.165 -1.196 RESID 107 (Q): H 7.590 7.590 7.966 -0.376 RESID 108 (L): N 120.629 120.629 118.129 2.500 RESID 108 (L): HA 3.806 3.806 4.475 -0.669 RESID 108 (L): C 178.978 178.978 178.608 0.370 RESID 108 (L): CA 58.306 58.306 57.340 0.966 RESID 108 (L): CB 42.112 42.112 41.812 0.300 RESID 108 (L): H 8.450 8.450 7.285 1.165 RESID 109 (K): N 119.584 119.584 117.641 1.943 RESID 109 (K): HA 4.166 4.166 4.087 0.079 RESID 109 (K): C 177.859 177.859 177.130 0.729 RESID 109 (K): CA 58.746 58.746 58.774 -0.028 RESID 109 (K): CB 32.637 32.637 32.702 -0.064 RESID 109 (K): H 7.295 7.295 7.780 -0.485 RESID 110 (D): N 116.950 116.950 113.294 3.656 RESID 110 (D): HA 4.604 4.604 4.984 -0.380 RESID 110 (D): C 177.157 177.157 175.077 2.080 RESID 110 (D): CA 55.768 55.768 54.327 1.441 RESID 110 (D): CB 42.724 42.724 43.554 -0.830 RESID 110 (D): H 7.807 7.807 7.704 0.103 RESID 111 (G): N 114.046 114.046 110.051 3.995 RESID 111 (G): CA 41.845 41.845 44.326 -2.481 RESID 111 (G): H 8.554 8.554 7.516 1.038 RESID 112 (P): HA 4.552 4.552 4.040 0.512 RESID 112 (P): C 174.967 174.967 175.537 -0.570 RESID 112 (P): CA 61.222 61.222 62.596 -1.374 RESID 112 (P): CB 35.056 35.056 32.538 2.518 RESID 113 (W): N 123.139 123.139 122.667 0.472 RESID 113 (W): HA 4.650 4.650 4.787 -0.137 RESID 113 (W): C 174.604 174.604 175.207 -0.603 RESID 113 (W): CA 58.154 58.154 56.727 1.427 RESID 113 (W): CB 27.048 27.048 31.396 -4.348 RESID 113 (W): H 8.671 8.671 8.449 0.222 RESID 114 (D): N 121.440 121.440 118.113 3.327 RESID 114 (D): HA 4.930 4.930 4.789 0.141 RESID 114 (D): C 176.979 176.979 176.146 0.833 RESID 114 (D): CA 52.223 52.223 52.544 -0.321 RESID 114 (D): CB 43.192 43.192 42.278 0.915 RESID 114 (D): H 6.950 6.950 8.072 -1.122 RESID 115 (V): N 118.386 118.386 120.289 -1.903 RESID 115 (V): HA 3.825 3.825 3.794 0.031 RESID 115 (V): C 177.760 177.760 178.062 -0.302 RESID 115 (V): CA 65.611 65.611 65.388 0.224 RESID 115 (V): CB 31.657 31.657 32.058 -0.401 RESID 115 (V): H 8.181 8.181 8.384 -0.203 RESID 116 (M): N 120.354 120.354 118.552 1.802 RESID 116 (M): HA 4.284 4.284 4.148 0.136 RESID 116 (M): C 179.336 179.336 178.224 1.112 RESID 116 (M): CA 57.392 57.392 58.817 -1.425 RESID 116 (M): CB 30.450 30.450 32.231 -1.781 RESID 116 (M): H 7.661 7.661 7.928 -0.267 RESID 117 (L): N 125.774 125.774 120.624 5.150 RESID 117 (L): HA 4.129 4.129 4.093 0.036 RESID 117 (L): C 178.399 178.399 178.352 0.047 RESID 117 (L): CA 58.353 58.353 58.054 0.299 RESID 117 (L): CB 40.392 40.392 41.738 -1.346 RESID 117 (L): H 8.179 8.179 9.110 -0.931 RESID 118 (K): N 118.471 118.471 119.479 -1.008 RESID 118 (K): HA 3.824 3.824 3.957 -0.133 RESID 118 (K): C 178.259 178.259 179.113 -0.854 RESID 118 (K): CA 60.497 60.497 60.067 0.430 RESID 118 (K): CB 32.355 32.355 32.292 0.063 RESID 118 (K): H 7.359 7.359 7.654 -0.295 RESID 119 (R): N 117.838 117.838 118.230 -0.392 RESID 119 (R): HA 4.158 4.158 4.255 -0.097 RESID 119 (R): C 180.132 180.132 179.201 0.931 RESID 119 (R): CA 59.535 59.535 59.521 0.014 RESID 119 (R): CB 29.994 29.994 30.349 -0.355 RESID 119 (R): H 8.316 8.316 8.037 0.279 RESID 120 (S): N 117.258 117.258 116.432 0.826 RESID 120 (S): HA 4.374 4.374 4.317 0.057 RESID 120 (S): C 176.034 176.034 176.538 -0.504 RESID 120 (S): CA 62.728 62.728 61.576 1.152 RESID 120 (S): CB 63.050 63.050 62.458 0.592 RESID 120 (S): H 8.598 8.598 8.029 0.569 RESID 121 (L): N 125.307 125.307 122.916 2.391 RESID 121 (L): HA 4.192 4.192 4.160 0.032 RESID 121 (L): C 179.621 179.621 179.041 0.580 RESID 121 (L): CA 58.894 58.894 57.881 1.013 RESID 121 (L): CB 41.188 41.188 41.464 -0.276 RESID 121 (L): H 8.250 8.250 8.270 -0.020 RESID 122 (W): N 120.444 120.444 119.437 1.007 RESID 122 (W): HA 4.368 4.368 4.384 -0.016 RESID 122 (W): C 176.943 176.943 178.596 -1.653 RESID 122 (W): CA 61.452 61.452 61.703 -0.251 RESID 122 (W): CB 29.823 29.823 29.129 0.694 RESID 122 (W): H 7.873 7.873 7.722 0.151 RESID 123 (C): N 120.188 120.188 119.573 0.615 RESID 123 (C): HA 4.264 4.264 4.146 0.118 RESID 123 (C): C 176.875 176.875 177.033 -0.158 RESID 123 (C): CA 60.573 60.573 63.765 -3.192 RESID 123 (C): CB 25.642 25.642 27.588 -1.946 RESID 123 (C): H 8.271 8.271 7.939 0.332 RESID 124 (C): N 116.760 116.760 119.105 -2.345 RESID 124 (C): HA 3.880 3.880 4.025 -0.145 RESID 124 (C): C 175.810 175.810 176.884 -1.074 RESID 124 (C): CA 65.646 65.646 64.508 1.138 RESID 124 (C): CB 28.069 28.069 27.790 0.279 RESID 124 (C): H 8.208 8.208 8.015 0.193 RESID 125 (I): N 121.167 121.167 121.001 0.166 RESID 125 (I): HA 3.580 3.580 3.818 -0.238 RESID 125 (I): C 179.302 179.302 177.803 1.499 RESID 125 (I): CA 67.663 67.663 65.888 1.775 RESID 125 (I): CB 37.988 37.988 37.535 0.453 RESID 125 (I): H 8.073 8.073 7.843 0.230 RESID 126 (D): N 124.812 124.812 120.085 4.727 RESID 126 (D): HA 4.622 4.622 4.531 0.091 RESID 126 (D): C 178.091 178.091 179.047 -0.956 RESID 126 (D): CA 58.885 58.885 57.511 1.373 RESID 126 (D): CB 40.408 40.408 40.404 0.004 RESID 126 (D): H 8.778 8.778 7.853 0.925 RESID 127 (L): N 122.531 122.531 119.944 2.587 RESID 127 (L): HA 3.841 3.841 3.867 -0.026 RESID 127 (L): C 179.582 179.582 178.950 0.632 RESID 127 (L): CA 58.632 58.632 57.836 0.796 RESID 127 (L): CB 42.680 42.680 41.553 1.127 RESID 127 (L): H 8.888 8.888 7.407 1.481 RESID 128 (I): N 121.311 121.311 118.740 2.571 RESID 128 (I): HA 3.938 3.938 3.737 0.201 RESID 128 (I): C 176.725 176.725 178.088 -1.363 RESID 128 (I): CA 60.922 60.922 64.841 -3.919 RESID 128 (I): CB 38.971 38.971 37.135 1.836 RESID 128 (I): H 7.469 7.469 7.727 -0.258 RESID 129 (N): N 122.727 122.727 118.216 4.511 RESID 129 (N): HA 4.582 4.582 4.345 0.237 RESID 129 (N): C 177.132 177.132 177.250 -0.118 RESID 129 (N): CA 52.982 52.982 56.363 -3.381 RESID 129 (N): CB 38.792 38.792 38.301 0.491 RESID 129 (N): H 8.173 8.173 8.027 0.146 RESID 130 (I): N 120.527 120.527 120.644 -0.117 RESID 130 (I): HA 4.305 4.305 2.102 2.203 RESID 130 (I): C 175.796 175.796 177.335 -1.539 RESID 130 (I): CA 61.246 61.246 63.840 -2.594 RESID 130 (I): CB 38.797 38.797 37.491 1.306 RESID 130 (I): H 8.096 8.096 7.462 0.634 RESID 131 (D): N 122.165 122.165 122.071 0.094 RESID 131 (D): HA 4.416 4.416 3.986 0.430 RESID 131 (D): C 176.750 176.750 178.348 -1.598 RESID 131 (D): CA 55.955 55.955 57.880 -1.925 RESID 131 (D): CB 41.117 41.117 40.688 0.429 RESID 131 (D): H 8.157 8.157 7.684 0.473 RESID 132 (K): N 119.537 119.537 117.979 1.558 RESID 132 (K): HA 4.373 4.373 3.893 0.480 RESID 132 (K): C 176.405 176.405 178.036 -1.631 RESID 132 (K): CA 55.699 55.699 59.280 -3.581 RESID 132 (K): CB 32.822 32.822 32.112 0.710 RESID 132 (K): H 8.023 8.023 7.612 0.411 RESID 133 (L): N 120.242 120.242 119.677 0.565 RESID 133 (L): HA 4.158 4.158 4.266 -0.108 RESID 133 (L): C 178.449 178.449 179.804 -1.355 RESID 133 (L): CA 57.538 57.538 58.136 -0.598 RESID 133 (L): CB 41.572 41.572 42.665 -1.093 RESID 133 (L): H 8.024 8.024 7.415 0.609 RESID 134 (Q): N 117.985 117.985 118.045 -0.060 RESID 134 (Q): HA 4.018 4.018 3.746 0.272 RESID 134 (Q): C 179.500 179.500 176.962 2.538 RESID 134 (Q): CA 58.175 58.175 57.895 0.280 RESID 134 (Q): CB 29.102 29.102 28.113 0.989 RESID 134 (Q): H 8.536 8.536 8.155 0.381 RESID 135 (W): N 115.550 115.550 115.358 0.192 RESID 135 (W): HA 4.991 4.991 4.937 0.054 RESID 135 (W): C 175.170 175.170 176.081 -0.911 RESID 135 (W): CA 59.426 59.426 55.654 3.772 RESID 135 (W): CB 26.894 26.894 28.323 -1.429 RESID 135 (W): H 7.727 7.727 7.434 0.293 RESID 136 (K): N 119.841 119.841 121.150 -1.309 RESID 136 (K): HA 3.830 3.830 4.061 -0.231 RESID 136 (K): C 178.330 178.330 178.151 0.179 RESID 136 (K): CA 60.194 60.194 59.731 0.463 RESID 136 (K): CB 32.902 32.902 32.070 0.832 RESID 136 (K): H 6.580 6.580 7.584 -1.004 RESID 137 (E): N 115.250 115.250 116.532 -1.282 RESID 137 (E): HA 4.177 4.177 4.125 0.052 RESID 137 (E): C 176.698 176.698 176.878 -0.180 RESID 137 (E): CA 57.766 57.766 58.169 -0.403 RESID 137 (E): CB 29.221 29.221 29.217 0.004 RESID 137 (E): H 8.549 8.549 8.733 -0.184 RESID 138 (N): N 116.578 116.578 116.065 0.513 RESID 138 (N): HA 4.943 4.943 4.792 0.151 RESID 138 (N): C 173.448 173.448 174.179 -0.731 RESID 138 (N): CA 52.681 52.681 53.134 -0.453 RESID 138 (N): CB 40.833 40.833 39.616 1.217 RESID 138 (N): H 8.337 8.337 7.625 0.712 RESID 139 (I): N 120.835 120.835 119.914 0.921 RESID 139 (I): HA 4.339 4.339 4.260 0.079 RESID 139 (I): C 175.219 175.219 174.847 0.372 RESID 139 (I): CA 60.867 60.867 60.657 0.210 RESID 139 (I): CB 40.270 40.270 40.489 -0.219 RESID 139 (I): H 7.138 7.138 7.349 -0.211 RESID 140 (M): N 123.319 123.319 121.657 1.662 RESID 140 (M): HA 4.324 4.324 4.494 -0.170 RESID 140 (M): C 177.931 177.931 177.312 0.619 RESID 140 (M): CA 58.511 58.511 54.631 3.880 RESID 140 (M): CB 65.156 65.156 64.112 1.044 RESID 140 (M): H 8.714 8.714 8.494 0.220 RESID 141 (L): N 120.610 120.610 124.286 -3.676 RESID 141 (L): HA 4.047 4.047 4.044 0.003 RESID 141 (L): C 177.281 177.281 179.050 -1.769 RESID 141 (L): CA 58.362 58.362 58.320 0.042 RESID 141 (L): H 8.333 8.333 8.876 -0.543 RESID 142 (D): N 121.268 121.268 121.486 -0.218 RESID 142 (D): HA 4.415 4.415 4.432 -0.017 RESID 142 (D): C 175.916 175.916 178.179 -2.263 RESID 142 (D): CA 54.678 54.678 58.464 -3.786 RESID 142 (D): CB 68.329 68.329 68.613 -0.284 RESID 142 (D): H 8.199 8.199 8.218 -0.019 RESID 143 (L): N 120.218 120.218 122.527 -2.309 RESID 143 (L): HA 4.108 4.108 4.116 -0.008 RESID 143 (L): C 176.205 176.205 178.985 -2.780 RESID 143 (L): CA 57.314 57.314 58.543 -1.229 RESID 143 (L): CB 39.700 39.700 41.291 -1.591 RESID 143 (L): H 7.858 7.858 8.082 -0.224 RESID 144 (I): N 121.582 121.582 125.173 -3.591 RESID 144 (I): HA 4.083 4.083 3.728 0.355 RESID 144 (I): C 177.130 177.130 177.586 -0.456 RESID 144 (I): CA 60.697 60.697 66.667 -5.970 RESID 144 (I): CB 38.565 38.565 37.605 0.960 RESID 144 (I): H 7.948 7.948 8.113 -0.165 RESID 145 (E): N 120.974 120.974 121.173 -0.199 RESID 145 (E): HA 4.049 4.049 4.122 -0.073 RESID 145 (E): C 179.664 179.664 178.349 1.315 RESID 145 (E): CA 59.673 59.673 59.694 -0.021 RESID 145 (E): CB 29.521 29.521 29.883 -0.362 RESID 145 (E): H 7.869 7.869 7.885 -0.016 RESID 146 (Q): N 118.520 118.520 120.703 -2.183 RESID 146 (Q): HA 4.034 4.034 4.031 0.003 RESID 146 (Q): C 178.820 178.820 178.037 0.783 RESID 146 (Q): CA 58.720 58.720 59.621 -0.901 RESID 146 (Q): CB 29.312 29.312 28.276 1.036 RESID 146 (Q): H 8.407 8.407 7.516 0.891 RESID 147 (G): N 108.998 108.998 109.750 -0.752 RESID 147 (G): HA 3.471 3.471 3.724 -0.254 RESID 147 (G): C 175.794 175.794 176.578 -0.784 RESID 147 (G): CA 47.525 47.525 48.215 -0.689 RESID 147 (G): CB 41.801 41.801 41.312 0.489 RESID 147 (G): H 8.059 8.059 7.670 0.389 RESID 148 (D): N 124.022 124.022 118.634 5.388 RESID 148 (D): HA 4.342 4.342 4.137 0.205 RESID 148 (D): C 175.607 175.607 178.521 -2.914 RESID 148 (D): CA 57.252 57.252 57.421 -0.169 RESID 148 (D): CB 39.918 39.918 40.361 -0.443 RESID 148 (D): H 8.522 8.522 8.379 0.143 RESID 149 (E): N 121.333 121.333 120.017 1.316 RESID 149 (E): HA 4.008 4.008 3.953 0.055 RESID 149 (E): C 175.652 175.652 178.795 -3.143 RESID 149 (E): CA 59.394 59.394 59.626 -0.232 RESID 149 (E): CB 32.048 32.048 32.248 -0.200 RESID 149 (E): H 7.768 7.768 7.972 -0.204 RESID 150 (L): N 120.820 120.820 118.993 1.827 RESID 150 (L): HA 3.718 3.718 3.992 -0.274 RESID 150 (L): C 179.476 179.476 179.814 -0.338 RESID 150 (L): CA 57.656 57.656 57.671 -0.015 RESID 150 (L): CB 28.936 28.936 29.474 -0.538 RESID 150 (L): H 8.113 8.113 7.309 0.804 RESID 151 (Q): N 118.698 118.698 119.947 -1.249 RESID 151 (Q): HA 3.990 3.990 3.635 0.355 RESID 151 (Q): C 178.418 178.418 177.123 1.295 RESID 151 (Q): CA 58.570 58.570 59.799 -1.229 RESID 151 (Q): CB 38.409 38.409 37.469 0.940 RESID 151 (Q): H 8.282 8.282 7.749 0.533 RESID 152 (E): N 120.750 120.750 119.972 0.778 RESID 152 (E): HA 4.035 4.035 3.981 0.054 RESID 152 (E): C 178.916 178.916 178.888 0.028 RESID 152 (E): CA 59.223 59.223 59.324 -0.101 RESID 152 (E): CB 29.322 29.322 29.194 0.128 RESID 152 (E): H 7.499 7.499 8.404 -0.905 RESID 153 (V): N 120.317 120.317 120.594 -0.277 RESID 153 (V): HA 3.695 3.695 3.809 -0.114 RESID 153 (V): C 178.846 178.846 178.348 0.498 RESID 153 (V): CA 65.832 65.832 66.599 -0.767 RESID 153 (V): CB 31.921 31.921 31.797 0.124 RESID 153 (V): H 7.763 7.763 8.326 -0.563 RESID 154 (L): N 121.374 121.374 119.690 1.684 RESID 154 (L): HA 3.917 3.917 3.883 0.034 RESID 154 (L): C 178.836 178.836 178.288 0.548 RESID 154 (L): CA 57.439 57.439 60.731 -3.292 RESID 154 (L): CB 41.797 41.797 42.083 -0.286 RESID 154 (L): H 7.731 7.731 8.116 -0.385 RESID 155 (A): N 121.695 121.695 123.788 -2.093 RESID 155 (A): HA 4.145 4.145 3.818 0.327 RESID 155 (A): C 179.502 179.502 179.787 -0.285 RESID 155 (A): CA 54.175 54.175 55.426 -1.251 RESID 155 (A): CB 18.499 18.499 18.703 -0.204 RESID 155 (A): H 7.896 7.896 7.797 0.099 RESID 156 (M): N 117.652 117.652 118.797 -1.145 RESID 156 (M): HA 4.228 4.228 3.900 0.328 RESID 156 (M): C 177.366 177.366 178.222 -0.856 RESID 156 (M): CA 57.306 57.306 59.200 -1.894 RESID 156 (M): CB 32.373 32.373 32.572 -0.199 RESID 156 (M): H 7.778 7.778 8.256 -0.478 RESID 157 (N): N 117.853 117.853 117.546 0.307 RESID 157 (N): HA 4.588 4.588 4.195 0.393 RESID 157 (N): C 175.211 175.211 177.517 -2.306 RESID 157 (N): CA 54.068 54.068 57.302 -3.234 RESID 157 (N): CB 39.125 39.125 38.314 0.811 RESID 157 (N): H 8.009 8.009 8.243 -0.234 RESID 158 (N): N 117.684 117.684 116.869 0.815 RESID 158 (N): HA 4.612 4.612 4.321 0.291 RESID 158 (N): C 174.669 174.669 177.221 -2.552 RESID 158 (N): CA 53.554 53.554 55.983 -2.429 RESID 158 (N): CB 39.343 39.343 37.958 1.385 RESID 158 (N): H 7.951 7.951 8.696 -0.745 RESID 159 (N): N 119.399 119.399 116.425 2.974 RESID 159 (N): HA 4.583 4.583 4.354 0.229 RESID 159 (N): C 175.563 175.563 177.376 -1.813 RESID 159 (N): CA 53.901 53.901 56.444 -2.543 RESID 159 (N): CB 38.425 38.425 37.920 0.505 RESID 159 (N): H 8.319 8.319 7.507 0.812 RESID 160 (S): N 115.453 115.453 116.931 -1.478 RESID 160 (S): HA 4.324 4.324 4.023 0.301 RESID 160 (S): C 174.952 174.952 177.005 -2.053 RESID 160 (S): CA 58.851 58.851 61.164 -2.313 RESID 160 (S): CB 63.704 63.704 62.864 0.841 RESID 160 (S): H 8.297 8.297 7.331 0.966 RESID 161 (G): N 110.851 110.851 106.144 4.707 RESID 161 (G): HA 4.146 4.146 4.026 0.120 RESID 161 (G): C 173.974 173.974 176.883 -2.909 RESID 161 (G): CA 45.348 45.348 47.842 -2.494 RESID 161 (G): CB 42.245 42.245 41.920 0.325 RESID 161 (G): H 8.328 8.328 7.960 0.368 RESID 162 (E): N 120.859 120.859 116.684 4.175 RESID 162 (E): HA 4.211 4.211 4.197 0.014 RESID 162 (E): C 177.522 177.522 177.649 -0.127 RESID 162 (E): CA 56.065 56.065 58.772 -2.707 RESID 162 (E): CB 29.852 29.852 29.002 0.850 RESID 162 (E): H 8.244 8.244 7.719 0.525 RESID 163 (L): N 124.226 124.226 118.051 6.175 RESID 163 (L): HA 3.889 3.889 4.285 -0.396 RESID 163 (L): C 178.043 178.043 176.984 1.059 RESID 163 (L): CA 57.163 57.163 54.674 2.489 RESID 163 (L): CB 41.840 41.840 42.245 -0.405 RESID 163 (L): H 8.337 8.337 7.725 0.612 RESID 164 (D): N 116.994 116.994 119.216 -2.222 RESID 164 (D): HA 4.327 4.327 4.276 0.051 RESID 164 (D): C 176.423 176.423 176.821 -0.398 RESID 164 (D): CA 55.427 55.427 54.723 0.704 RESID 164 (D): H 8.188 8.188 7.788 0.400 RESID 165 (D): N 118.967 118.967 118.470 0.497 RESID 165 (D): HA 4.443 4.443 4.504 -0.061 RESID 165 (D): C 175.654 175.654 176.298 -0.644 RESID 165 (D): CA 54.707 54.707 55.034 -0.327 RESID 165 (D): CB 40.973 40.973 41.171 -0.198 RESID 165 (D): H 7.701 7.701 7.836 -0.135 RESID 166 (I): N 122.002 122.002 119.911 2.091 RESID 166 (I): HA 4.049 4.049 3.962 0.087 RESID 166 (I): C 175.180 175.180 175.200 -0.020 RESID 166 (I): CA 60.396 60.396 59.841 0.555 RESID 166 (I): CB 39.185 39.185 37.230 1.955 RESID 166 (I): H 7.388 7.388 7.358 0.030 N HA C CA CB H RESID 3 (S): 3.134 -0.104 -0.123 -0.163 -0.168 -0.415 RESID 4 (N): 2.237 -0.158 -1.019 0.004 0.378 0.161 RESID 5 (A): -0.882 -0.243 -0.256 0.815 -0.482 1.176 RESID 6 (A): -3.443 -0.184 1.056 0.239 -0.158 0.461 RESID 7 (R): 1.560 -0.268 0.903 -0.140 -0.851 -0.410 RESID 8 (V): 3.916 -0.514 -0.275 1.286 0.384 -0.044 RESID 9 (V): -0.532 -0.309 -0.713 0.993 0.911 0.569 RESID 10 (A): 0.588 -0.111 -2.654 -0.099 -0.647 -0.761 RESID 11 (T): 1.029 -0.173 -0.950 0.091 0.113 -0.380 RESID 12 (A): 0.985 -0.115 0.040 0.701 0.615 0.397 RESID 13 (K): -0.371 -0.044 1.839 -0.620 -0.033 0.323 RESID 14 (D): 2.441 -0.037 1.052 0.631 -0.316 0.123 RESID 15 (F): 1.882 0.061 0.521 0.861 -1.621 0.420 RESID 16 (D): 1.941 -0.487 0.753 0.227 0.531 0.390 RESID 17 (K): -1.379 -0.086 0.790 -0.013 -0.097 0.216 RESID 18 (V): -7.358 0.420 0.309 -1.610 -0.530 -0.222 RESID 19 (G): 0.908 ----- 0.445 0.302 ----- 0.040 RESID 20 (L): 3.424 0.240 0.429 -0.692 -0.850 -0.391 RESID 21 (G): -1.488 ----- 0.221 0.007 ----- -0.684 RESID 22 (I): -0.927 0.272 -1.460 -3.462 -1.943 0.482 RESID 23 (I): 0.518 -0.052 -0.161 2.016 0.339 -0.943 RESID 24 (G): -4.572 ----- -0.758 0.896 ----- -0.321 RESID 25 (Y): 0.045 -0.059 -1.161 0.170 0.155 -0.375 RESID 26 (Y): 0.087 -0.113 0.626 1.935 -0.740 0.019 RESID 27 (L): -1.018 0.438 0.091 0.186 1.482 0.386 RESID 28 (Q): 1.041 -0.171 -1.000 1.626 0.420 -0.331 RESID 29 (L): 0.813 -0.174 1.595 0.810 0.648 0.652 RESID 30 (Y): -0.719 0.115 -1.542 -0.701 1.589 0.055 RESID 31 (A): 0.491 -0.137 -0.394 0.692 0.032 0.500 RESID 32 (V): -2.422 -0.097 -0.893 0.539 -0.412 0.110 RESID 33 (E): -0.609 -0.181 1.118 0.165 -0.939 -0.282 RESID 34 (L): -0.947 -0.168 0.937 -0.229 0.405 0.571 RESID 35 (I): 1.557 0.054 0.144 0.011 1.281 0.198 RESID 36 (L): -3.577 -0.049 -0.013 -1.349 -1.089 0.711 RESID 37 (S): 1.934 -0.064 -1.248 0.196 -0.097 -0.408 RESID 38 (E): 0.832 0.044 0.236 -1.100 0.486 -0.399 RESID 39 (E): 2.760 -0.054 0.762 0.105 -0.173 -0.007 RESID 40 (D): -0.319 -0.075 -0.839 -0.952 -0.669 0.373 RESID 41 (R): -2.635 -0.215 0.720 -0.569 -1.994 -1.112 RESID 42 (S): 1.885 -0.341 0.332 0.723 -1.022 0.385 RESID 43 (Q): 0.739 0.051 0.809 -0.843 -0.684 0.125 RESID 44 (E): 1.761 -0.071 0.788 0.979 -0.539 0.254 RESID 45 (M): 2.177 0.278 -0.566 -2.180 -0.330 -0.117 RESID 46 (T): 4.234 -0.345 -0.010 0.646 -0.312 -0.376 RESID 47 (A): 0.824 -0.117 0.134 0.392 -0.458 0.335 RESID 48 (L): 1.395 0.132 -0.479 0.161 -0.449 -0.113 RESID 49 (A): 0.659 -0.069 -0.607 0.719 -1.050 0.347 RESID 50 (T): -1.162 -0.149 -0.469 -0.663 0.577 0.239 RESID 51 (E): 0.927 0.180 1.165 0.210 -0.060 0.077 RESID 52 (L): 2.313 -0.108 -0.048 0.187 0.264 1.226 RESID 53 (L): -0.033 0.140 0.869 0.380 0.361 0.784 RESID 54 (D): 1.231 -0.078 0.365 0.168 0.269 0.103 RESID 55 (T): 3.320 -0.244 0.193 0.672 0.131 0.775 RESID 56 (I): 2.343 -0.098 -0.155 -1.109 0.666 -0.012 RESID 57 (E): -0.253 0.052 0.617 -0.594 -0.531 -0.626 RESID 58 (A): 0.065 -0.091 0.413 0.159 -0.434 -0.099 RESID 59 (F): 1.294 -0.012 -0.139 -0.054 -0.193 -0.634 RESID 60 (K): -1.996 -0.223 1.182 0.667 -0.180 -0.677 RESID 61 (K): 0.810 -0.051 0.009 -0.508 0.293 -0.258 RESID 62 (E): 4.657 -0.111 1.137 0.151 -0.236 0.174 RESID 63 (I): 1.439 -0.448 0.855 1.204 -2.389 0.425 RESID 64 (G): -0.794 ----- 0.013 -1.319 ----- -0.666 RESID 65 (G): 1.145 ----- -0.237 0.117 ----- -0.293 RESID 66 (E): 2.166 0.034 0.301 -1.539 0.272 -0.391 RESID 67 (S): 5.888 -0.318 -0.817 -0.922 -1.126 -0.073 RESID 68 (E): -0.393 0.027 -1.773 -2.255 0.718 -0.630 RESID 69 (A): 3.608 -0.180 -0.493 -2.089 1.037 -0.100 RESID 70 (E): 3.439 0.134 2.182 -1.271 0.391 0.739 RESID 71 (D): 2.284 0.027 -0.227 -2.181 -0.511 0.685 RESID 72 (S): 2.656 -0.401 1.540 0.963 -0.043 0.161 RESID 73 (D): -0.925 -0.159 0.725 -0.383 0.726 -0.424 RESID 74 (K): 2.928 -0.157 -0.892 -0.424 -0.687 0.420 RESID 75 (S): -0.172 -0.105 -0.611 -0.245 0.053 0.120 RESID 76 (L): 0.383 0.007 0.491 -0.539 -0.229 0.169 RESID 77 (H): 1.644 0.161 0.708 -1.549 0.533 -0.328 RESID 78 (V): 0.866 -0.060 0.230 -0.270 -0.217 0.265 RESID 79 (M): 0.564 -0.024 2.488 0.052 2.014 0.207 RESID 80 (N): -0.403 -0.079 1.334 0.832 0.241 -0.316 RESID 81 (T): -0.742 0.007 -0.930 -0.180 0.163 0.112 RESID 82 (L): -1.115 -0.042 -0.667 -1.053 0.456 0.146 RESID 83 (I): 2.311 -0.054 -1.435 -0.351 -0.399 0.394 RESID 84 (H): -0.409 0.148 -0.239 0.310 1.364 -1.236 RESID 85 (D): 2.240 -0.155 -1.433 -0.348 0.131 0.412 RESID 86 (Q): -4.291 -0.016 0.304 -0.780 0.506 0.251 RESID 87 (E): 2.104 0.247 0.180 -0.288 -0.217 -0.064 RESID 88 (K): -0.394 -0.242 -1.455 0.675 -0.199 -0.311 RESID 89 (A): 0.444 -0.292 -1.374 0.873 0.784 0.311 RESID 90 (K): -1.344 1.290 -0.765 -0.057 1.229 -1.006 RESID 91 (I): -1.753 -0.161 0.615 -1.054 -0.285 -0.204 RESID 92 (Y): 1.388 -0.067 0.344 -0.029 1.028 0.883 RESID 93 (M): -2.433 -0.086 2.448 -0.660 -1.308 -0.526 RESID 94 (L): 4.689 -0.054 -0.386 0.190 0.624 0.337 RESID 95 (N): 3.101 -0.109 0.715 -0.029 ----- 0.600 RESID 96 (F): 0.953 0.223 0.715 0.782 ----- -0.201 RESID 97 (T): 0.916 -0.411 -0.399 1.224 -0.091 -0.602 RESID 98 (M): -0.608 -0.060 -0.525 0.647 0.390 0.091 RESID 99 (S): -2.350 -0.094 -0.577 1.060 0.422 -0.515 RESID 100 (L): 1.439 -0.109 -0.603 0.489 0.418 -0.095 RESID 101 (Y): 1.294 0.025 -0.652 -0.186 2.307 0.189 RESID 102 (N): 1.594 -0.102 1.281 -0.602 ----- -0.089 RESID 103 (E): -0.411 0.035 0.032 -0.023 -0.096 -0.311 RESID 104 (K): 1.079 0.062 -0.380 -1.835 -2.846 0.852 RESID 105 (L): 1.980 -0.060 1.596 0.138 0.852 0.873 RESID 106 (K): 0.058 0.185 -0.908 0.507 -0.170 -0.583 RESID 107 (Q): 2.099 -0.118 -0.236 0.058 -1.196 -0.376 RESID 108 (L): 2.500 -0.669 0.370 0.966 0.300 1.165 RESID 109 (K): 1.943 0.079 0.729 -0.028 -0.064 -0.485 RESID 110 (D): 3.656 -0.380 2.080 1.441 -0.830 0.103 RESID 111 (G): 3.995 ----- ----- -2.481 ----- 1.038 RESID 112 (P): ----- 0.512 -0.570 -1.374 2.518 ----- RESID 113 (W): 0.472 -0.137 -0.603 1.427 -4.348 0.222 RESID 114 (D): 3.327 0.141 0.833 -0.321 0.915 -1.122 RESID 115 (V): -1.903 0.031 -0.302 0.224 -0.401 -0.203 RESID 116 (M): 1.802 0.136 1.112 -1.425 -1.781 -0.267 RESID 117 (L): 5.150 0.036 0.047 0.299 -1.346 -0.931 RESID 118 (K): -1.008 -0.133 -0.854 0.430 0.063 -0.295 RESID 119 (R): -0.392 -0.097 0.931 0.014 -0.355 0.279 RESID 120 (S): 0.826 0.057 -0.504 1.152 0.592 0.569 RESID 121 (L): 2.391 0.032 0.580 1.013 -0.276 -0.020 RESID 122 (W): 1.007 -0.016 -1.653 -0.251 0.694 0.151 RESID 123 (C): 0.615 0.118 -0.158 -3.192 -1.946 0.332 RESID 124 (C): -2.345 -0.145 -1.074 1.138 0.279 0.193 RESID 125 (I): 0.166 -0.238 1.499 1.775 0.453 0.230 RESID 126 (D): 4.727 0.091 -0.956 1.373 0.004 0.925 RESID 127 (L): 2.587 -0.026 0.632 0.796 1.127 1.481 RESID 128 (I): 2.571 0.201 -1.363 -3.919 1.836 -0.258 RESID 129 (N): 4.511 0.237 -0.118 -3.381 0.491 0.146 RESID 130 (I): -0.117 2.203 -1.539 -2.594 1.306 0.634 RESID 131 (D): 0.094 0.430 -1.598 -1.925 0.429 0.473 RESID 132 (K): 1.558 0.480 -1.631 -3.581 0.710 0.411 RESID 133 (L): 0.565 -0.108 -1.355 -0.598 -1.093 0.609 RESID 134 (Q): -0.060 0.272 2.538 0.280 0.989 0.381 RESID 135 (W): 0.192 0.054 -0.911 3.772 -1.429 0.293 RESID 136 (K): -1.309 -0.231 0.179 0.463 0.832 -1.004 RESID 137 (E): -1.282 0.052 -0.180 -0.403 0.004 -0.184 RESID 138 (N): 0.513 0.151 -0.731 -0.453 1.217 0.712 RESID 139 (I): 0.921 0.079 0.372 0.210 -0.219 -0.211 RESID 140 (M): 1.662 -0.170 0.619 3.880 1.044 0.220 RESID 141 (L): -3.676 0.003 -1.769 0.042 ----- -0.543 RESID 142 (D): -0.218 -0.017 -2.263 -3.786 -0.284 -0.019 RESID 143 (L): -2.309 -0.008 -2.780 -1.229 -1.591 -0.224 RESID 144 (I): -3.591 0.355 -0.456 -5.970 0.960 -0.165 RESID 145 (E): -0.199 -0.073 1.315 -0.021 -0.362 -0.016 RESID 146 (Q): -2.183 0.003 0.783 -0.901 1.036 0.891 RESID 147 (G): -0.752 -0.254 -0.784 -0.689 0.489 0.389 RESID 148 (D): 5.388 0.205 -2.914 -0.169 -0.443 0.143 RESID 149 (E): 1.316 0.055 -3.143 -0.232 -0.200 -0.204 RESID 150 (L): 1.827 -0.274 -0.338 -0.015 -0.538 0.804 RESID 151 (Q): -1.249 0.355 1.295 -1.229 0.940 0.533 RESID 152 (E): 0.778 0.054 0.028 -0.101 0.128 -0.905 RESID 153 (V): -0.277 -0.114 0.498 -0.767 0.124 -0.563 RESID 154 (L): 1.684 0.034 0.548 -3.292 -0.286 -0.385 RESID 155 (A): -2.093 0.327 -0.285 -1.251 -0.204 0.099 RESID 156 (M): -1.145 0.328 -0.856 -1.894 -0.199 -0.478 RESID 157 (N): 0.307 0.393 -2.306 -3.234 0.811 -0.234 RESID 158 (N): 0.815 0.291 -2.552 -2.429 1.385 -0.745 RESID 159 (N): 2.974 0.229 -1.813 -2.543 0.505 0.812 RESID 160 (S): -1.478 0.301 -2.053 -2.313 0.841 0.966 RESID 161 (G): 4.707 0.120 -2.909 -2.494 0.325 0.368 RESID 162 (E): 4.175 0.014 -0.127 -2.707 0.850 0.525 RESID 163 (L): 6.175 -0.396 1.059 2.489 -0.405 0.612 RESID 164 (D): -2.222 0.051 -0.398 0.704 ----- 0.400 RESID 165 (D): 0.497 -0.061 -0.644 -0.327 -0.198 -0.135 RESID 166 (I): 2.091 0.087 -0.020 0.555 1.955 0.030 DATA CS_STAT_INFO N RMS: 2.253 ppm Count: 195 Average Difference: -0.612 +/- 2.173 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 206 Average Difference: -0.016 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 194 Average Difference: 0.038 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 199 Average Difference: 0.182 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 177 Average Difference: -0.059 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 196 Average Difference: -0.089 +/- 0.503 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.304 -0.859 RESID 2 (A): HA 4.045 4.045 4.037 0.008 RESID 2 (A): C 179.992 179.992 179.244 0.748 RESID 2 (A): CA 55.140 55.140 54.695 0.445 RESID 2 (A): CB 18.482 18.482 18.049 0.433 RESID 2 (A): H 8.545 8.545 8.489 0.056 RESID 3 (S): N 115.544 115.544 112.977 2.567 RESID 3 (S): HA 4.030 4.030 4.148 -0.118 RESID 3 (S): C 176.584 176.584 176.610 -0.026 RESID 3 (S): CA 60.748 60.748 60.915 -0.167 RESID 3 (S): CB 62.416 62.416 62.774 -0.358 RESID 3 (S): H 8.009 8.009 8.371 -0.362 RESID 4 (N): N 123.103 123.103 119.771 3.332 RESID 4 (N): HA 4.318 4.318 4.488 -0.170 RESID 4 (N): C 176.215 176.215 176.959 -0.744 RESID 4 (N): CA 55.580 55.580 55.755 -0.175 RESID 4 (N): CB 38.154 38.154 38.099 0.055 RESID 4 (N): H 7.965 7.965 7.700 0.265 RESID 5 (A): N 122.314 122.314 121.616 0.698 RESID 5 (A): HA 3.560 3.560 3.920 -0.360 RESID 5 (A): C 178.543 178.543 178.883 -0.340 RESID 5 (A): CA 55.774 55.774 55.305 0.469 RESID 5 (A): CB 17.638 17.638 18.120 -0.482 RESID 5 (A): H 8.721 8.721 7.507 1.214 RESID 6 (A): N 117.886 117.886 121.463 -3.577 RESID 6 (A): HA 3.784 3.784 4.044 -0.260 RESID 6 (A): C 180.378 180.378 179.585 0.793 RESID 6 (A): CA 55.240 55.240 54.943 0.297 RESID 6 (A): CB 17.890 17.890 17.994 -0.103 RESID 6 (A): H 7.891 7.891 7.409 0.482 RESID 7 (R): N 120.992 120.992 119.341 1.651 RESID 7 (R): HA 3.770 3.770 4.038 -0.268 RESID 7 (R): C 179.531 179.531 178.564 0.967 RESID 7 (R): CA 59.249 59.249 59.450 -0.201 RESID 7 (R): CB 29.546 29.546 30.384 -0.838 RESID 7 (R): H 7.503 7.503 7.771 -0.268 RESID 8 (V): N 123.707 123.707 119.485 4.222 RESID 8 (V): HA 3.285 3.285 3.820 -0.535 RESID 8 (V): C 177.740 177.740 178.264 -0.524 RESID 8 (V): CA 67.839 67.839 66.156 1.683 RESID 8 (V): CB 31.516 31.516 31.244 0.272 RESID 8 (V): H 8.176 8.176 7.990 0.186 RESID 9 (V): N 119.893 119.893 120.529 -0.636 RESID 9 (V): HA 3.286 3.286 3.496 -0.210 RESID 9 (V): C 177.535 177.535 177.945 -0.410 RESID 9 (V): CA 67.549 67.549 67.338 0.211 RESID 9 (V): CB 31.683 31.683 31.262 0.421 RESID 9 (V): H 8.329 8.329 7.704 0.625 RESID 10 (A): N 122.541 122.541 121.318 1.223 RESID 10 (A): HA 3.971 3.971 4.056 -0.085 RESID 10 (A): C 177.093 177.093 179.718 -2.625 RESID 10 (A): CA 55.448 55.448 55.428 0.020 RESID 10 (A): CB 17.791 17.791 18.306 -0.515 RESID 10 (A): H 7.802 7.802 8.116 -0.314 RESID 11 (T): N 116.946 116.946 115.313 1.633 RESID 11 (T): HA 3.821 3.821 3.942 -0.121 RESID 11 (T): C 175.702 175.702 176.620 -0.918 RESID 11 (T): CA 66.531 66.531 67.163 -0.632 RESID 11 (T): CB 68.493 68.493 68.947 -0.454 RESID 11 (T): H 8.187 8.187 8.536 -0.349 RESID 12 (A): N 125.357 125.357 124.384 0.973 RESID 12 (A): HA 4.003 4.003 4.080 -0.077 RESID 12 (A): C 179.401 179.401 179.358 0.043 RESID 12 (A): CA 56.083 56.083 55.398 0.685 RESID 12 (A): CB 18.855 18.855 18.234 0.621 RESID 12 (A): H 8.641 8.641 8.534 0.107 RESID 13 (K): N 117.246 117.246 117.474 -0.228 RESID 13 (K): HA 3.964 3.964 4.009 -0.045 RESID 13 (K): C 180.132 180.132 178.376 1.756 RESID 13 (K): CA 58.991 58.991 59.585 -0.594 RESID 13 (K): CB 32.014 32.014 32.051 -0.037 RESID 13 (K): H 7.961 7.961 7.653 0.308 RESID 14 (D): N 122.162 122.162 119.722 2.440 RESID 14 (D): HA 4.355 4.355 4.394 -0.039 RESID 14 (D): C 179.394 179.394 178.313 1.081 RESID 14 (D): CA 57.524 57.524 56.885 0.639 RESID 14 (D): CB 39.984 39.984 40.345 -0.361 RESID 14 (D): H 7.702 7.702 7.639 0.063 RESID 15 (F): N 119.552 119.552 117.809 1.743 RESID 15 (F): HA 4.307 4.307 4.224 0.083 RESID 15 (F): C 178.383 178.383 177.882 0.501 RESID 15 (F): CA 62.313 62.313 61.405 0.908 RESID 15 (F): CB 37.340 37.340 38.844 -1.504 RESID 15 (F): H 7.970 7.970 7.493 0.477 RESID 16 (D): N 121.464 121.464 119.486 1.978 RESID 16 (D): HA 4.016 4.016 4.509 -0.493 RESID 16 (D): C 179.923 179.923 179.235 0.688 RESID 16 (D): CA 58.030 58.030 57.197 0.833 RESID 16 (D): CB 41.407 41.407 40.639 0.768 RESID 16 (D): H 8.259 8.259 7.803 0.456 RESID 17 (K): N 118.806 118.806 120.157 -1.351 RESID 17 (K): HA 4.047 4.047 4.125 -0.078 RESID 17 (K): C 178.432 178.432 177.837 0.595 RESID 17 (K): CA 59.018 59.018 59.086 -0.068 RESID 17 (K): CB 32.592 32.592 32.632 -0.040 RESID 17 (K): H 7.842 7.842 7.607 0.235 RESID 18 (V): N 110.416 110.416 117.368 -6.952 RESID 18 (V): HA 4.523 4.523 4.092 0.431 RESID 18 (V): C 176.089 176.089 175.598 0.491 RESID 18 (V): CA 60.797 60.797 62.609 -1.812 RESID 18 (V): CB 31.194 31.194 32.248 -1.054 RESID 18 (V): H 7.198 7.198 7.369 -0.171 RESID 19 (G): N 109.008 109.008 107.723 1.285 RESID 19 (G): C 175.070 175.070 174.761 0.309 RESID 19 (G): CA 45.842 45.842 45.596 0.246 RESID 19 (G): H 7.731 7.731 7.628 0.103 RESID 20 (L): N 125.244 125.244 121.990 3.254 RESID 20 (L): HA 4.938 4.938 4.656 0.282 RESID 20 (L): C 177.890 177.890 177.567 0.323 RESID 20 (L): CA 52.674 52.674 53.535 -0.861 RESID 20 (L): CB 40.239 40.239 41.102 -0.863 RESID 20 (L): H 8.102 8.102 8.362 -0.260 RESID 21 (G): N 108.031 108.031 109.907 -1.876 RESID 21 (G): C 176.174 176.174 176.141 0.033 RESID 21 (G): CA 47.352 47.352 47.377 -0.025 RESID 21 (G): H 8.046 8.046 8.824 -0.778 RESID 22 (I): N 121.173 121.173 122.333 -1.160 RESID 22 (I): HA 3.944 3.944 3.865 0.079 RESID 22 (I): C 176.119 176.119 177.839 -1.720 RESID 22 (I): CA 61.179 61.179 64.395 -3.216 RESID 22 (I): CB 35.934 35.934 37.376 -1.442 RESID 22 (I): H 8.395 8.395 7.943 0.452 RESID 23 (I): N 120.647 120.647 119.682 0.965 RESID 23 (I): HA 3.713 3.713 3.835 -0.122 RESID 23 (I): C 178.458 178.458 178.680 -0.222 RESID 23 (I): CA 64.266 64.266 62.267 2.000 RESID 23 (I): CB 36.272 36.272 35.958 0.314 RESID 23 (I): H 6.824 6.824 8.035 -1.211 RESID 24 (G): N 103.326 103.326 108.088 -4.762 RESID 24 (G): C 174.914 174.914 175.618 -0.704 RESID 24 (G): CA 47.998 47.998 47.109 0.889 RESID 24 (G): H 7.412 7.412 7.683 -0.271 RESID 25 (Y): N 124.188 124.188 124.021 0.167 RESID 25 (Y): HA 3.734 3.734 3.736 -0.002 RESID 25 (Y): C 176.055 176.055 177.144 -1.089 RESID 25 (Y): CA 60.962 60.962 60.686 0.276 RESID 25 (Y): CB 37.888 37.888 37.636 0.252 RESID 25 (Y): H 7.861 7.861 8.200 -0.339 RESID 26 (Y): N 117.390 117.390 117.255 0.135 RESID 26 (Y): HA 3.881 3.881 3.922 -0.041 RESID 26 (Y): C 178.653 178.653 177.995 0.658 RESID 26 (Y): CA 64.270 64.270 62.378 1.892 RESID 26 (Y): CB 37.453 37.453 38.161 -0.708 RESID 26 (Y): H 7.594 7.594 7.510 0.084 RESID 27 (L): N 118.536 118.536 119.618 -1.082 RESID 27 (L): HA 4.277 4.277 3.758 0.519 RESID 27 (L): C 179.025 179.025 178.903 0.122 RESID 27 (L): CA 58.382 58.382 58.154 0.229 RESID 27 (L): CB 42.595 42.595 41.068 1.527 RESID 27 (L): H 8.226 8.226 7.882 0.344 RESID 28 (Q): N 119.110 119.110 118.121 0.989 RESID 28 (Q): HA 3.665 3.665 3.832 -0.167 RESID 28 (Q): C 177.406 177.406 178.384 -0.978 RESID 28 (Q): CA 60.626 60.626 59.039 1.587 RESID 28 (Q): CB 28.959 28.959 28.551 0.408 RESID 28 (Q): H 8.007 8.007 8.427 -0.420 RESID 29 (L): N 121.623 121.623 120.706 0.917 RESID 29 (L): HA 3.718 3.718 3.856 -0.138 RESID 29 (L): C 179.706 179.706 178.014 1.692 RESID 29 (L): CA 58.382 58.382 57.469 0.913 RESID 29 (L): CB 42.114 42.114 41.443 0.671 RESID 29 (L): H 7.938 7.938 7.360 0.578 RESID 30 (Y): N 120.084 120.084 120.390 -0.306 RESID 30 (Y): HA 4.132 4.132 3.861 0.271 RESID 30 (Y): C 175.611 175.611 176.971 -1.360 RESID 30 (Y): CA 58.951 58.951 60.734 -1.784 RESID 30 (Y): CB 39.302 39.302 37.979 1.323 RESID 30 (Y): H 7.974 7.974 7.976 -0.002 RESID 31 (A): N 121.802 121.802 121.257 0.545 RESID 31 (A): HA 3.343 3.343 3.634 -0.291 RESID 31 (A): C 178.911 178.911 179.233 -0.322 RESID 31 (A): CA 55.429 55.429 54.825 0.604 RESID 31 (A): CB 17.895 17.895 17.892 0.003 RESID 31 (A): H 8.504 8.504 8.246 0.258 RESID 32 (V): N 116.528 116.528 118.781 -2.253 RESID 32 (V): HA 3.249 3.249 3.353 -0.104 RESID 32 (V): C 176.963 176.963 177.743 -0.780 RESID 32 (V): CA 67.723 67.723 67.109 0.614 RESID 32 (V): CB 31.403 31.403 31.615 -0.212 RESID 32 (V): H 8.027 8.027 7.713 0.314 RESID 33 (E): N 118.609 118.609 118.704 -0.095 RESID 33 (E): HA 3.804 3.804 4.019 -0.215 RESID 33 (E): C 180.234 180.234 179.137 1.097 RESID 33 (E): CA 59.446 59.446 58.910 0.536 RESID 33 (E): CB 28.711 28.711 29.170 -0.459 RESID 33 (E): H 7.299 7.299 7.449 -0.150 RESID 34 (L): N 120.831 120.831 120.461 0.370 RESID 34 (L): HA 3.702 3.702 3.903 -0.201 RESID 34 (L): C 180.024 180.024 178.556 1.468 RESID 34 (L): CA 57.815 57.815 58.023 -0.208 RESID 34 (L): CB 42.097 42.097 41.455 0.642 RESID 34 (L): H 8.168 8.168 7.126 1.042 RESID 35 (I): N 120.733 120.733 117.645 3.088 RESID 35 (I): HA 3.589 3.589 3.650 -0.061 RESID 35 (I): C 178.501 178.501 179.035 -0.534 RESID 35 (I): CA 65.363 65.363 64.804 0.559 RESID 35 (I): CB 38.960 38.960 38.192 0.768 RESID 35 (I): H 8.064 8.064 7.379 0.685 RESID 36 (L): N 115.519 115.519 119.317 -3.798 RESID 36 (L): HA 3.958 3.958 3.991 -0.033 RESID 36 (L): C 178.244 178.244 178.076 0.168 RESID 36 (L): CA 56.069 56.069 57.440 -1.371 RESID 36 (L): CB 40.528 40.528 41.791 -1.262 RESID 36 (L): H 8.370 8.370 7.810 0.560 RESID 37 (S): N 113.976 113.976 110.607 3.369 RESID 37 (S): HA 4.197 4.197 4.350 -0.153 RESID 37 (S): C 173.934 173.934 173.806 0.128 RESID 37 (S): CA 60.204 60.204 59.062 1.142 RESID 37 (S): CB 63.507 63.507 63.652 -0.145 RESID 37 (S): H 7.523 7.523 7.934 -0.411 RESID 38 (E): N 123.219 123.219 121.817 1.402 RESID 38 (E): HA 4.426 4.426 4.401 0.025 RESID 38 (E): C 175.767 175.767 175.928 -0.161 RESID 38 (E): CA 55.046 55.046 55.523 -0.477 RESID 38 (E): CB 30.395 30.395 30.990 -0.595 RESID 38 (E): H 7.185 7.185 7.507 -0.322 RESID 39 (E): N 126.955 126.955 125.741 1.214 RESID 39 (E): HA 3.985 3.985 4.081 -0.096 RESID 39 (E): C 176.861 176.861 175.908 0.953 RESID 39 (E): CA 58.331 58.331 58.292 0.039 RESID 39 (E): CB 30.008 30.008 29.937 0.071 RESID 39 (E): H 8.632 8.632 8.875 -0.243 RESID 40 (D): N 119.763 119.763 119.888 -0.125 RESID 40 (D): HA 4.616 4.616 4.759 -0.143 RESID 40 (D): C 174.989 174.989 175.323 -0.334 RESID 40 (D): CA 53.281 53.281 53.994 -0.713 RESID 40 (D): CB 39.814 39.814 40.834 -1.020 RESID 40 (D): H 8.560 8.560 8.107 0.453 RESID 41 (R): N 119.595 119.595 122.089 -2.494 RESID 41 (R): HA 4.390 4.390 4.539 -0.149 RESID 41 (R): C 175.553 175.553 174.567 0.986 RESID 41 (R): CA 54.707 54.707 55.213 -0.506 RESID 41 (R): CB 31.865 31.865 33.943 -2.078 RESID 41 (R): H 7.443 7.443 8.492 -1.049 RESID 42 (S): N 119.463 119.463 118.205 1.258 RESID 42 (S): HA 4.381 4.381 4.787 -0.406 RESID 42 (S): C 175.361 175.361 175.057 0.304 RESID 42 (S): CA 57.137 57.137 56.151 0.986 RESID 42 (S): CB 65.166 65.166 65.090 0.076 RESID 42 (S): H 8.556 8.556 8.398 0.158 RESID 43 (Q): N 122.535 122.535 122.370 0.165 RESID 43 (Q): HA 4.018 4.018 3.964 0.054 RESID 43 (Q): C 178.768 178.768 178.213 0.555 RESID 43 (Q): CA 59.073 59.073 59.630 -0.556 RESID 43 (Q): CB 27.871 27.871 28.606 -0.735 RESID 43 (Q): H 9.087 9.087 8.952 0.135 RESID 44 (E): N 120.308 120.308 119.729 0.579 RESID 44 (E): HA 3.982 3.982 4.195 -0.213 RESID 44 (E): C 179.737 179.737 178.872 0.865 RESID 44 (E): CA 60.142 60.142 59.041 1.101 RESID 44 (E): CB 28.801 28.801 28.929 -0.128 RESID 44 (E): H 8.958 8.958 8.834 0.124 RESID 45 (M): N 120.968 120.968 118.132 2.836 RESID 45 (M): HA 4.432 4.432 4.258 0.174 RESID 45 (M): C 178.153 178.153 178.662 -0.509 RESID 45 (M): CA 57.117 57.117 58.941 -1.824 RESID 45 (M): CB 32.517 32.517 32.470 0.047 RESID 45 (M): H 7.740 7.740 7.989 -0.249 RESID 46 (T): N 120.159 120.159 116.499 3.660 RESID 46 (T): HA 3.620 3.620 3.924 -0.304 RESID 46 (T): C 176.389 176.389 176.147 0.242 RESID 46 (T): CA 67.416 67.416 67.432 -0.016 RESID 46 (T): CB 68.208 68.208 68.429 -0.221 RESID 46 (T): H 8.190 8.190 8.647 -0.457 RESID 47 (A): N 124.729 124.729 123.680 1.049 RESID 47 (A): HA 4.060 4.060 4.142 -0.082 RESID 47 (A): C 179.554 179.554 179.020 0.534 RESID 47 (A): CA 55.195 55.195 54.750 0.445 RESID 47 (A): CB 17.654 17.654 18.313 -0.659 RESID 47 (A): H 8.292 8.292 7.800 0.492 RESID 48 (L): N 122.244 122.244 120.904 1.340 RESID 48 (L): HA 4.195 4.195 4.066 0.129 RESID 48 (L): C 178.022 178.022 178.488 -0.466 RESID 48 (L): CA 57.695 57.695 57.477 0.218 RESID 48 (L): CB 41.236 41.236 41.684 -0.448 RESID 48 (L): H 7.723 7.723 7.782 -0.059 RESID 49 (A): N 120.883 120.883 120.252 0.631 RESID 49 (A): HA 3.854 3.854 3.906 -0.052 RESID 49 (A): C 178.770 178.770 179.370 -0.600 RESID 49 (A): CA 55.836 55.836 55.155 0.681 RESID 49 (A): CB 17.137 17.137 18.152 -1.015 RESID 49 (A): H 8.210 8.210 8.026 0.184 RESID 50 (T): N 113.676 113.676 115.109 -1.433 RESID 50 (T): HA 3.765 3.765 3.875 -0.110 RESID 50 (T): C 175.836 175.836 176.346 -0.510 RESID 50 (T): CA 66.975 66.975 67.443 -0.468 RESID 50 (T): CB 68.976 68.976 68.562 0.414 RESID 50 (T): H 7.891 7.891 7.543 0.348 RESID 51 (E): N 123.445 123.445 121.862 1.583 RESID 51 (E): HA 4.221 4.221 4.021 0.200 RESID 51 (E): C 179.906 179.906 178.848 1.058 RESID 51 (E): CA 59.436 59.436 59.442 -0.006 RESID 51 (E): CB 29.498 29.498 29.552 -0.054 RESID 51 (E): H 7.877 7.877 7.739 0.138 RESID 52 (L): N 121.629 121.629 119.246 2.383 RESID 52 (L): HA 3.907 3.907 4.026 -0.119 RESID 52 (L): C 178.993 178.993 179.172 -0.179 RESID 52 (L): CA 57.840 57.840 57.585 0.255 RESID 52 (L): CB 42.076 42.076 41.776 0.300 RESID 52 (L): H 8.670 8.670 7.492 1.178 RESID 53 (L): N 119.996 119.996 119.773 0.223 RESID 53 (L): HA 3.949 3.949 3.793 0.156 RESID 53 (L): C 179.950 179.950 178.956 0.994 RESID 53 (L): CA 58.480 58.480 58.032 0.448 RESID 53 (L): CB 41.341 41.341 41.067 0.274 RESID 53 (L): H 8.336 8.336 7.540 0.796 RESID 54 (D): N 120.632 120.632 118.970 1.662 RESID 54 (D): HA 4.409 4.409 4.428 -0.019 RESID 54 (D): C 179.383 179.383 178.438 0.945 RESID 54 (D): CA 57.510 57.510 57.267 0.243 RESID 54 (D): CB 40.275 40.275 40.606 -0.331 RESID 54 (D): H 7.884 7.884 7.798 0.086 RESID 55 (T): N 121.006 121.006 117.585 3.421 RESID 55 (T): HA 3.923 3.923 4.093 -0.170 RESID 55 (T): C 177.066 177.066 176.843 0.223 RESID 55 (T): CA 67.018 67.018 67.256 -0.238 RESID 55 (T): CB 68.725 68.725 68.727 -0.002 RESID 55 (T): H 8.279 8.279 7.547 0.732 RESID 56 (I): N 125.465 125.465 122.889 2.576 RESID 56 (I): HA 3.748 3.748 3.811 -0.063 RESID 56 (I): C 177.879 177.879 177.957 -0.078 RESID 56 (I): CA 65.765 65.765 66.093 -0.328 RESID 56 (I): CB 38.646 38.646 37.743 0.902 RESID 56 (I): H 8.872 8.872 8.500 0.372 RESID 57 (E): N 119.951 119.951 119.401 0.550 RESID 57 (E): HA 4.034 4.034 3.995 0.039 RESID 57 (E): C 179.357 179.357 179.223 0.134 RESID 57 (E): CA 59.241 59.241 59.752 -0.511 RESID 57 (E): CB 29.226 29.226 29.431 -0.205 RESID 57 (E): H 8.024 8.024 7.962 0.062 RESID 58 (A): N 122.402 122.402 122.871 -0.469 RESID 58 (A): HA 4.044 4.044 4.156 -0.112 RESID 58 (A): C 180.049 180.049 179.632 0.417 RESID 58 (A): CA 55.167 55.167 55.038 0.129 RESID 58 (A): CB 17.836 17.836 18.406 -0.570 RESID 58 (A): H 8.026 8.026 8.328 -0.302 RESID 59 (F): N 122.034 122.034 120.454 1.580 RESID 59 (F): HA 4.165 4.165 4.212 -0.047 RESID 59 (F): C 177.169 177.169 177.247 -0.078 RESID 59 (F): CA 61.373 61.373 61.297 0.076 RESID 59 (F): CB 39.384 39.384 39.697 -0.313 RESID 59 (F): H 8.243 8.243 8.895 -0.652 RESID 60 (K): N 117.415 117.415 119.569 -2.154 RESID 60 (K): HA 3.490 3.490 3.635 -0.145 RESID 60 (K): C 179.705 179.705 178.415 1.290 RESID 60 (K): CA 60.051 60.051 59.432 0.619 RESID 60 (K): CB 32.376 32.376 32.428 -0.052 RESID 60 (K): H 7.978 7.978 8.602 -0.624 RESID 61 (K): N 119.540 119.540 118.843 0.697 RESID 61 (K): HA 3.942 3.942 3.955 -0.013 RESID 61 (K): C 178.728 178.728 178.604 0.124 RESID 61 (K): CA 58.878 58.878 59.604 -0.726 RESID 61 (K): CB 32.626 32.626 32.252 0.374 RESID 61 (K): H 7.853 7.853 8.184 -0.331 RESID 62 (E): N 121.166 121.166 116.479 4.687 RESID 62 (E): HA 3.933 3.933 4.043 -0.110 RESID 62 (E): C 178.405 178.405 177.251 1.154 RESID 62 (E): CA 58.655 58.655 58.487 0.168 RESID 62 (E): CB 29.439 29.439 29.642 -0.203 RESID 62 (E): H 7.956 7.956 7.588 0.368 RESID 63 (I): N 117.896 117.896 116.498 1.398 RESID 63 (I): HA 3.707 3.707 4.193 -0.486 RESID 63 (I): C 177.438 177.438 176.704 0.734 RESID 63 (I): CA 61.473 61.473 60.366 1.107 RESID 63 (I): CB 36.546 36.546 38.988 -2.442 RESID 63 (I): H 7.652 7.652 7.252 0.400 RESID 64 (G): N 108.028 108.028 109.446 -1.418 RESID 64 (G): C 175.261 175.261 175.005 0.256 RESID 64 (G): CA 45.891 45.891 46.901 -1.010 RESID 64 (G): H 7.654 7.654 8.234 -0.580 RESID 65 (G): N 108.488 108.488 107.299 1.189 RESID 65 (G): C 174.844 174.844 174.959 -0.115 RESID 65 (G): CA 45.608 45.608 45.072 0.536 RESID 65 (G): H 7.817 7.817 8.107 -0.290 RESID 66 (E): N 121.078 121.078 119.327 1.751 RESID 66 (E): HA 4.167 4.167 4.103 0.064 RESID 66 (E): C 177.218 177.218 176.775 0.443 RESID 66 (E): CA 57.075 57.075 58.767 -1.692 RESID 66 (E): CB 30.015 30.015 29.862 0.153 RESID 66 (E): H 8.195 8.195 8.731 -0.536 RESID 67 (S): N 116.370 116.370 110.834 5.536 RESID 67 (S): HA 4.187 4.187 4.514 -0.327 RESID 67 (S): C 174.670 174.670 175.321 -0.651 RESID 67 (S): CA 58.875 58.875 59.763 -0.888 RESID 67 (S): CB 63.783 63.783 64.631 -0.848 RESID 67 (S): H 8.205 8.205 8.223 -0.018 RESID 68 (E): N 122.388 122.388 122.441 -0.053 RESID 68 (E): HA 4.173 4.173 4.111 0.062 RESID 68 (E): C 176.364 176.364 178.031 -1.667 RESID 68 (E): CA 56.734 56.734 59.012 -2.278 RESID 68 (E): CB 29.986 29.986 29.400 0.586 RESID 68 (E): H 8.170 8.170 8.789 -0.619 RESID 69 (A): N 124.265 124.265 121.395 2.870 RESID 69 (A): HA 4.212 4.212 4.288 -0.076 RESID 69 (A): C 178.042 178.042 178.647 -0.605 RESID 69 (A): CA 52.468 52.468 54.528 -2.060 RESID 69 (A): CB 19.411 19.411 18.219 1.192 RESID 69 (A): H 7.931 7.931 8.138 -0.207 RESID 70 (E): N 121.086 121.086 117.316 3.770 RESID 70 (E): HA 4.110 4.110 3.971 0.139 RESID 70 (E): C 180.047 180.047 178.181 1.866 RESID 70 (E): CA 57.325 57.325 58.998 -1.673 RESID 70 (E): CB 29.969 29.969 29.578 0.391 RESID 70 (E): H 8.447 8.447 7.802 0.645 RESID 71 (D): N 120.210 120.210 117.855 2.355 RESID 71 (D): HA 4.545 4.545 4.493 0.052 RESID 71 (D): C 176.385 176.385 176.816 -0.431 RESID 71 (D): CA 54.149 54.149 56.298 -2.149 RESID 71 (D): CB 40.756 40.756 41.186 -0.430 RESID 71 (D): H 8.308 8.308 7.539 0.769 RESID 72 (S): N 116.137 116.137 113.268 2.869 RESID 72 (S): HA 4.259 4.259 4.646 -0.387 RESID 72 (S): C 174.578 174.578 173.163 1.415 RESID 72 (S): CA 58.851 58.851 57.614 1.237 RESID 72 (S): CB 63.870 63.870 63.198 0.672 RESID 72 (S): H 7.954 7.954 7.850 0.104 RESID 73 (D): N 122.500 122.500 125.042 -2.542 RESID 73 (D): HA 4.534 4.534 4.747 -0.213 RESID 73 (D): C 176.903 176.903 176.280 0.623 RESID 73 (D): CA 54.442 54.442 54.211 0.231 RESID 73 (D): CB 41.253 41.253 40.131 1.122 RESID 73 (D): H 8.384 8.384 8.818 -0.434 RESID 74 (K): N 123.374 123.374 119.812 3.562 RESID 74 (K): HA 4.099 4.099 4.370 -0.271 RESID 74 (K): C 177.606 177.606 178.649 -1.043 RESID 74 (K): CA 57.527 57.527 58.414 -0.887 RESID 74 (K): CB 32.115 32.115 33.419 -1.304 RESID 74 (K): H 8.338 8.338 7.604 0.734 RESID 75 (S): N 116.404 116.404 115.507 0.897 RESID 75 (S): HA 4.190 4.190 4.279 -0.089 RESID 75 (S): C 176.030 176.030 176.341 -0.311 RESID 75 (S): CA 60.560 60.560 61.181 -0.621 RESID 75 (S): CB 62.971 62.971 62.737 0.234 RESID 75 (S): H 8.409 8.409 8.240 0.169 RESID 76 (L): N 123.753 123.753 123.371 0.382 RESID 76 (L): HA 4.121 4.121 4.124 -0.003 RESID 76 (L): C 178.263 178.263 177.527 0.736 RESID 76 (L): CA 56.665 56.665 57.402 -0.737 RESID 76 (L): CB 41.538 41.538 41.632 -0.094 RESID 76 (L): H 8.068 8.068 7.845 0.223 RESID 77 (H): N 120.235 120.235 118.252 1.983 RESID 77 (H): HA 4.372 4.372 4.182 0.190 RESID 77 (H): C 177.974 177.974 177.098 0.876 RESID 77 (H): CA 58.504 58.504 59.905 -1.401 RESID 77 (H): CB 30.124 30.124 29.490 0.634 RESID 77 (H): H 7.955 7.955 8.217 -0.262 RESID 78 (V): N 121.721 121.721 120.268 1.453 RESID 78 (V): HA 3.612 3.612 3.635 -0.023 RESID 78 (V): C 177.688 177.688 177.538 0.150 RESID 78 (V): CA 65.817 65.817 66.159 -0.342 RESID 78 (V): CB 31.729 31.729 31.904 -0.175 RESID 78 (V): H 7.953 7.953 7.525 0.428 RESID 79 (M): N 119.138 119.138 118.391 0.747 RESID 79 (M): HA 3.879 3.879 3.970 -0.091 RESID 79 (M): C 180.609 180.609 177.816 2.793 RESID 79 (M): CA 59.210 59.210 59.148 0.062 RESID 79 (M): CB 34.157 34.157 32.308 1.849 RESID 79 (M): H 8.132 8.132 7.836 0.296 RESID 80 (N): N 117.000 117.000 117.448 -0.448 RESID 80 (N): HA 4.161 4.161 4.506 -0.345 RESID 80 (N): C 178.212 178.212 177.052 1.160 RESID 80 (N): CA 56.827 56.827 56.817 0.010 RESID 80 (N): CB 38.920 38.920 37.854 1.066 RESID 80 (N): H 8.195 8.195 8.468 -0.273 RESID 81 (T): N 116.021 116.021 117.338 -1.317 RESID 81 (T): HA 3.975 3.975 4.003 -0.028 RESID 81 (T): C 175.237 175.237 176.543 -1.306 RESID 81 (T): CA 66.507 66.507 66.262 0.245 RESID 81 (T): CB 68.813 68.813 68.586 0.227 RESID 81 (T): H 7.952 7.952 7.863 0.089 RESID 82 (L): N 119.041 119.041 120.149 -1.108 RESID 82 (L): HA 4.040 4.040 4.112 -0.072 RESID 82 (L): C 177.541 177.541 178.170 -0.629 RESID 82 (L): CA 56.468 56.468 57.574 -1.106 RESID 82 (L): CB 42.247 42.247 41.882 0.365 RESID 82 (L): H 7.655 7.655 7.564 0.091 RESID 83 (I): N 118.063 118.063 115.266 2.797 RESID 83 (I): HA 3.805 3.805 3.979 -0.174 RESID 83 (I): C 176.681 176.681 177.918 -1.237 RESID 83 (I): CA 63.188 63.188 63.656 -0.468 RESID 83 (I): CB 37.939 37.939 38.498 -0.559 RESID 83 (I): H 7.455 7.455 7.169 0.286 RESID 84 (H): N 116.118 116.118 116.154 -0.036 RESID 84 (H): HA 4.568 4.568 4.461 0.107 RESID 84 (H): C 175.568 175.568 175.600 -0.032 RESID 84 (H): CA 58.425 58.425 59.008 -0.583 RESID 84 (H): CB 31.801 31.801 30.799 1.002 RESID 84 (H): H 7.168 7.168 8.590 -1.422 RESID 85 (D): N 122.411 122.411 119.854 2.557 RESID 85 (D): HA 4.546 4.546 4.720 -0.174 RESID 85 (D): C 175.527 175.527 176.839 -1.312 RESID 85 (D): CA 53.215 53.215 53.414 -0.199 RESID 85 (D): CB 40.936 40.936 40.741 0.195 RESID 85 (D): H 8.576 8.576 8.042 0.534 RESID 86 (Q): N 122.561 122.561 126.789 -4.228 RESID 86 (Q): HA 4.077 4.077 4.175 -0.098 RESID 86 (Q): C 178.518 178.518 178.194 0.324 RESID 86 (Q): CA 57.816 57.816 58.609 -0.793 RESID 86 (Q): CB 29.165 29.165 28.727 0.438 RESID 86 (Q): H 8.715 8.715 8.452 0.263 RESID 87 (E): N 121.616 121.616 120.296 1.320 RESID 87 (E): HA 4.042 4.042 3.694 0.348 RESID 87 (E): C 178.154 178.154 178.202 -0.048 RESID 87 (E): CA 59.051 59.051 59.645 -0.594 RESID 87 (E): CB 29.231 29.231 28.973 0.258 RESID 87 (E): H 8.073 8.073 7.859 0.214 RESID 88 (K): N 119.006 119.006 119.319 -0.313 RESID 88 (K): HA 3.754 3.754 4.047 -0.293 RESID 88 (K): C 177.129 177.129 178.630 -1.501 RESID 88 (K): CA 59.721 59.721 59.168 0.553 RESID 88 (K): CB 32.253 32.253 32.231 0.022 RESID 88 (K): H 7.525 7.525 8.347 -0.822 RESID 89 (A): N 121.945 121.945 121.494 0.451 RESID 89 (A): HA 3.734 3.734 4.054 -0.320 RESID 89 (A): C 177.545 177.545 178.994 -1.449 RESID 89 (A): CA 55.977 55.977 55.147 0.830 RESID 89 (A): CB 18.763 18.763 18.049 0.714 RESID 89 (A): H 8.472 8.472 8.043 0.429 RESID 90 (K): N 117.743 117.743 119.013 -1.270 RESID 90 (K): HA 4.015 4.015 2.739 1.276 RESID 90 (K): C 177.667 177.667 178.485 -0.818 RESID 90 (K): CA 58.703 58.703 58.707 -0.004 RESID 90 (K): CB 32.779 32.779 31.417 1.362 RESID 90 (K): H 6.684 6.684 7.561 -0.877 RESID 91 (I): N 117.216 117.216 118.907 -1.691 RESID 91 (I): HA 3.414 3.414 3.602 -0.188 RESID 91 (I): C 178.422 178.422 177.807 0.615 RESID 91 (I): CA 64.094 64.094 65.065 -0.971 RESID 91 (I): CB 37.481 37.481 37.806 -0.325 RESID 91 (I): H 7.196 7.196 7.367 -0.171 RESID 92 (Y): N 122.201 122.201 121.004 1.197 RESID 92 (Y): HA 4.047 4.047 4.131 -0.084 RESID 92 (Y): C 177.726 177.726 177.357 0.369 RESID 92 (Y): CA 61.771 61.771 61.572 0.199 RESID 92 (Y): CB 39.295 39.295 38.240 1.055 RESID 92 (Y): H 8.466 8.466 7.624 0.842 RESID 93 (M): N 117.420 117.420 119.757 -2.337 RESID 93 (M): HA 3.896 3.896 3.944 -0.048 RESID 93 (M): C 180.221 180.221 177.745 2.476 RESID 93 (M): CA 57.586 57.586 58.278 -0.692 RESID 93 (M): CB 30.854 30.854 32.173 -1.319 RESID 93 (M): H 8.269 8.269 8.711 -0.442 RESID 94 (L): N 125.183 125.183 120.322 4.861 RESID 94 (L): HA 3.826 3.826 3.894 -0.068 RESID 94 (L): C 177.787 177.787 178.169 -0.382 RESID 94 (L): CA 58.729 58.729 58.502 0.227 RESID 94 (L): CB 42.188 42.188 41.613 0.575 RESID 94 (L): H 8.733 8.733 8.029 0.704 RESID 95 (N): N 121.517 121.517 118.514 3.003 RESID 95 (N): HA 4.184 4.184 4.272 -0.088 RESID 95 (N): C 178.481 178.481 177.562 0.919 RESID 95 (N): CA 56.312 56.312 56.435 -0.123 RESID 95 (N): H 8.951 8.951 8.188 0.763 RESID 96 (F): N 122.778 122.778 121.100 1.678 RESID 96 (F): HA 4.341 4.341 4.044 0.297 RESID 96 (F): C 177.925 177.925 176.936 0.989 RESID 96 (F): CA 62.427 62.427 61.935 0.492 RESID 96 (F): H 8.454 8.454 8.598 -0.144 RESID 97 (T): N 117.115 117.115 116.643 0.472 RESID 97 (T): HA 3.369 3.369 3.779 -0.410 RESID 97 (T): C 176.185 176.185 176.885 -0.700 RESID 97 (T): CA 68.090 68.090 66.940 1.150 RESID 97 (T): CB 68.087 68.087 68.355 -0.268 RESID 97 (T): H 8.209 8.209 8.637 -0.428 RESID 98 (M): N 119.373 119.373 120.545 -1.172 RESID 98 (M): HA 4.360 4.360 4.404 -0.044 RESID 98 (M): C 177.887 177.887 178.746 -0.859 RESID 98 (M): CA 58.143 58.143 58.227 -0.084 RESID 98 (M): CB 31.948 31.948 31.547 0.401 RESID 98 (M): H 8.958 8.958 8.933 0.025 RESID 99 (S): N 114.517 114.517 116.467 -1.950 RESID 99 (S): HA 4.043 4.043 4.138 -0.095 RESID 99 (S): C 176.195 176.195 176.722 -0.527 RESID 99 (S): CA 62.481 62.481 61.726 0.755 RESID 99 (S): CB 62.692 62.692 62.479 0.213 RESID 99 (S): H 7.708 7.708 8.122 -0.414 RESID 100 (L): N 125.126 125.126 123.877 1.249 RESID 100 (L): HA 3.913 3.913 4.030 -0.117 RESID 100 (L): C 177.327 177.327 178.085 -0.758 RESID 100 (L): CA 58.005 58.005 57.172 0.833 RESID 100 (L): CB 41.841 41.841 41.611 0.230 RESID 100 (L): H 7.277 7.277 7.690 -0.413 RESID 101 (Y): N 120.940 120.940 119.644 1.296 RESID 101 (Y): HA 4.143 4.143 4.189 -0.046 RESID 101 (Y): C 176.784 176.784 177.356 -0.572 RESID 101 (Y): CA 61.543 61.543 60.220 1.323 RESID 101 (Y): CB 40.909 40.909 38.180 2.729 RESID 101 (Y): H 8.858 8.858 8.872 -0.014 RESID 102 (N): N 119.067 119.067 117.691 1.376 RESID 102 (N): HA 4.116 4.116 4.055 0.061 RESID 102 (N): C 178.713 178.713 177.186 1.527 RESID 102 (N): CA 55.734 55.734 56.056 -0.322 RESID 102 (N): H 8.700 8.700 8.754 -0.054 RESID 103 (E): N 119.558 119.558 120.179 -0.621 RESID 103 (E): HA 3.944 3.944 3.924 0.020 RESID 103 (E): C 179.012 179.012 178.813 0.199 RESID 103 (E): CA 59.506 59.506 59.651 -0.145 RESID 103 (E): CB 29.349 29.349 29.504 -0.155 RESID 103 (E): H 7.599 7.599 7.716 -0.117 RESID 104 (K): N 120.218 120.218 118.550 1.668 RESID 104 (K): HA 4.051 4.051 4.039 0.012 RESID 104 (K): C 178.477 178.477 179.030 -0.553 RESID 104 (K): CA 56.534 56.534 58.389 -1.855 RESID 104 (K): CB 29.108 29.108 32.134 -3.026 RESID 104 (K): H 8.311 8.311 7.471 0.840 RESID 105 (L): N 122.110 122.110 119.678 2.432 RESID 105 (L): HA 3.774 3.774 3.923 -0.149 RESID 105 (L): C 180.224 180.224 178.769 1.455 RESID 105 (L): CA 58.148 58.148 57.367 0.781 RESID 105 (L): CB 42.394 42.394 41.140 1.254 RESID 105 (L): H 8.604 8.604 7.749 0.855 RESID 106 (K): N 119.031 119.031 119.396 -0.365 RESID 106 (K): HA 4.035 4.035 3.794 0.241 RESID 106 (K): C 178.496 178.496 179.027 -0.531 RESID 106 (K): CA 59.820 59.820 59.438 0.382 RESID 106 (K): CB 31.956 31.956 32.147 -0.191 RESID 106 (K): H 7.339 7.339 8.048 -0.709 RESID 107 (Q): N 121.417 121.417 117.280 4.137 RESID 107 (Q): HA 3.744 3.744 3.814 -0.070 RESID 107 (Q): C 178.103 178.103 178.734 -0.631 RESID 107 (Q): CA 58.582 58.582 58.026 0.556 RESID 107 (Q): CB 26.969 26.969 27.982 -1.013 RESID 107 (Q): H 7.590 7.590 7.491 0.099 RESID 108 (L): N 120.629 120.629 118.969 1.660 RESID 108 (L): HA 3.806 3.806 4.487 -0.681 RESID 108 (L): C 178.978 178.978 178.473 0.505 RESID 108 (L): CA 58.306 58.306 57.379 0.927 RESID 108 (L): CB 42.112 42.112 41.821 0.291 RESID 108 (L): H 8.450 8.450 7.431 1.019 RESID 109 (K): N 119.584 119.584 117.404 2.180 RESID 109 (K): HA 4.166 4.166 4.083 0.083 RESID 109 (K): C 177.859 177.859 177.099 0.760 RESID 109 (K): CA 58.746 58.746 58.707 0.039 RESID 109 (K): CB 32.637 32.637 32.762 -0.125 RESID 109 (K): H 7.295 7.295 7.722 -0.427 RESID 110 (D): N 116.950 116.950 113.235 3.715 RESID 110 (D): HA 4.604 4.604 4.990 -0.386 RESID 110 (D): C 177.157 177.157 174.914 2.243 RESID 110 (D): CA 55.768 55.768 54.406 1.362 RESID 110 (D): CB 42.724 42.724 43.280 -0.556 RESID 110 (D): H 7.807 7.807 7.714 0.093 RESID 111 (G): N 114.046 114.046 110.166 3.880 RESID 111 (G): CA 41.845 41.845 44.271 -2.426 RESID 111 (G): H 8.554 8.554 7.359 1.195 RESID 112 (P): HA 4.552 4.552 4.087 0.465 RESID 112 (P): C 174.967 174.967 175.790 -0.823 RESID 112 (P): CA 61.222 61.222 62.837 -1.615 RESID 112 (P): CB 35.056 35.056 32.266 2.790 RESID 113 (W): N 123.139 123.139 122.888 0.251 RESID 113 (W): HA 4.650 4.650 4.820 -0.170 RESID 113 (W): C 174.604 174.604 175.124 -0.520 RESID 113 (W): CA 58.154 58.154 56.710 1.444 RESID 113 (W): CB 27.048 27.048 31.216 -4.168 RESID 113 (W): H 8.671 8.671 8.571 0.100 RESID 114 (D): N 121.440 121.440 118.509 2.931 RESID 114 (D): HA 4.930 4.930 4.689 0.241 RESID 114 (D): C 176.979 176.979 176.261 0.718 RESID 114 (D): CA 52.223 52.223 52.957 -0.734 RESID 114 (D): CB 43.192 43.192 41.985 1.207 RESID 114 (D): H 6.950 6.950 8.057 -1.107 RESID 115 (V): N 118.386 118.386 120.295 -1.909 RESID 115 (V): HA 3.825 3.825 3.799 0.026 RESID 115 (V): C 177.760 177.760 178.070 -0.310 RESID 115 (V): CA 65.611 65.611 65.409 0.202 RESID 115 (V): CB 31.657 31.657 32.060 -0.404 RESID 115 (V): H 8.181 8.181 8.374 -0.193 RESID 116 (M): N 120.354 120.354 118.688 1.666 RESID 116 (M): HA 4.284 4.284 4.154 0.130 RESID 116 (M): C 179.336 179.336 178.195 1.141 RESID 116 (M): CA 57.392 57.392 58.825 -1.433 RESID 116 (M): CB 30.450 30.450 32.235 -1.785 RESID 116 (M): H 7.661 7.661 7.953 -0.292 RESID 117 (L): N 125.774 125.774 120.390 5.384 RESID 117 (L): HA 4.129 4.129 3.963 0.166 RESID 117 (L): C 178.399 178.399 177.926 0.473 RESID 117 (L): CA 58.353 58.353 58.487 -0.134 RESID 117 (L): CB 40.392 40.392 41.718 -1.326 RESID 117 (L): H 8.179 8.179 9.190 -1.011 RESID 118 (K): N 118.471 118.471 119.565 -1.094 RESID 118 (K): HA 3.824 3.824 3.990 -0.166 RESID 118 (K): C 178.259 178.259 179.117 -0.858 RESID 118 (K): CA 60.497 60.497 60.087 0.410 RESID 118 (K): CB 32.355 32.355 32.322 0.033 RESID 118 (K): H 7.359 7.359 7.657 -0.298 RESID 119 (R): N 117.838 117.838 118.700 -0.862 RESID 119 (R): HA 4.158 4.158 4.300 -0.142 RESID 119 (R): C 180.132 180.132 179.131 1.001 RESID 119 (R): CA 59.535 59.535 59.417 0.117 RESID 119 (R): CB 29.994 29.994 30.236 -0.242 RESID 119 (R): H 8.316 8.316 8.093 0.223 RESID 120 (S): N 117.258 117.258 116.115 1.143 RESID 120 (S): HA 4.374 4.374 4.330 0.044 RESID 120 (S): C 176.034 176.034 176.760 -0.726 RESID 120 (S): CA 62.728 62.728 61.792 0.936 RESID 120 (S): CB 63.050 63.050 62.931 0.119 RESID 120 (S): H 8.598 8.598 8.250 0.348 RESID 121 (L): N 125.307 125.307 121.898 3.409 RESID 121 (L): HA 4.192 4.192 4.131 0.061 RESID 121 (L): C 179.621 179.621 178.857 0.764 RESID 121 (L): CA 58.894 58.894 58.185 0.709 RESID 121 (L): CB 41.188 41.188 41.738 -0.550 RESID 121 (L): H 8.250 8.250 8.351 -0.101 RESID 122 (W): N 120.444 120.444 119.234 1.210 RESID 122 (W): HA 4.368 4.368 4.317 0.051 RESID 122 (W): C 176.943 176.943 178.613 -1.670 RESID 122 (W): CA 61.452 61.452 61.443 0.009 RESID 122 (W): CB 29.823 29.823 29.187 0.636 RESID 122 (W): H 7.873 7.873 7.678 0.195 RESID 123 (C): N 120.188 120.188 119.834 0.354 RESID 123 (C): HA 4.264 4.264 4.138 0.126 RESID 123 (C): C 176.875 176.875 177.135 -0.260 RESID 123 (C): CA 60.573 60.573 63.492 -2.920 RESID 123 (C): CB 25.642 25.642 27.032 -1.389 RESID 123 (C): H 8.271 8.271 8.035 0.236 RESID 124 (C): N 116.760 116.760 119.017 -2.257 RESID 124 (C): HA 3.880 3.880 3.994 -0.114 RESID 124 (C): C 175.810 175.810 176.696 -0.886 RESID 124 (C): CA 65.646 65.646 64.470 1.176 RESID 124 (C): CB 28.069 28.069 27.829 0.240 RESID 124 (C): H 8.208 8.208 7.844 0.364 RESID 125 (I): N 121.167 121.167 121.305 -0.138 RESID 125 (I): HA 3.580 3.580 3.765 -0.185 RESID 125 (I): C 179.302 179.302 177.589 1.713 RESID 125 (I): CA 67.663 67.663 65.853 1.810 RESID 125 (I): CB 37.988 37.988 37.516 0.472 RESID 125 (I): H 8.073 8.073 7.807 0.266 RESID 126 (D): N 124.812 124.812 120.183 4.629 RESID 126 (D): HA 4.622 4.622 4.430 0.192 RESID 126 (D): C 178.091 178.091 178.977 -0.886 RESID 126 (D): CA 58.885 58.885 57.446 1.439 RESID 126 (D): CB 40.408 40.408 40.287 0.121 RESID 126 (D): H 8.778 8.778 7.771 1.007 RESID 127 (L): N 122.531 122.531 119.834 2.697 RESID 127 (L): HA 3.841 3.841 3.751 0.090 RESID 127 (L): C 179.582 179.582 178.898 0.684 RESID 127 (L): CA 58.632 58.632 57.657 0.975 RESID 127 (L): CB 42.680 42.680 41.561 1.119 RESID 127 (L): H 8.888 8.888 7.246 1.642 RESID 128 (I): N 121.311 121.311 119.169 2.142 RESID 128 (I): HA 3.938 3.938 3.681 0.257 RESID 128 (I): C 176.725 176.725 178.190 -1.465 RESID 128 (I): CA 60.922 60.922 65.046 -4.124 RESID 128 (I): CB 38.971 38.971 37.196 1.775 RESID 128 (I): H 7.469 7.469 7.693 -0.224 RESID 129 (N): N 122.727 122.727 118.100 4.627 RESID 129 (N): HA 4.582 4.582 4.382 0.200 RESID 129 (N): C 177.132 177.132 177.317 -0.185 RESID 129 (N): CA 52.982 52.982 56.609 -3.627 RESID 129 (N): CB 38.792 38.792 38.420 0.372 RESID 129 (N): H 8.173 8.173 8.157 0.016 RESID 130 (I): N 120.527 120.527 121.918 -1.391 RESID 130 (I): HA 4.305 4.305 3.071 1.234 RESID 130 (I): C 175.796 175.796 177.369 -1.573 RESID 130 (I): CA 61.246 61.246 64.013 -2.767 RESID 130 (I): CB 38.797 38.797 36.506 2.291 RESID 130 (I): H 8.096 8.096 7.277 0.819 RESID 131 (D): N 122.165 122.165 122.055 0.110 RESID 131 (D): HA 4.416 4.416 4.102 0.314 RESID 131 (D): C 176.750 176.750 178.519 -1.769 RESID 131 (D): CA 55.955 55.955 57.942 -1.987 RESID 131 (D): CB 41.117 41.117 40.644 0.473 RESID 131 (D): H 8.157 8.157 7.502 0.655 RESID 132 (K): N 119.537 119.537 117.937 1.600 RESID 132 (K): HA 4.373 4.373 3.983 0.390 RESID 132 (K): C 176.405 176.405 178.351 -1.946 RESID 132 (K): CA 55.699 55.699 59.196 -3.497 RESID 132 (K): CB 32.822 32.822 32.213 0.609 RESID 132 (K): H 8.023 8.023 7.569 0.454 RESID 133 (L): N 120.242 120.242 120.167 0.075 RESID 133 (L): HA 4.158 4.158 4.309 -0.151 RESID 133 (L): C 178.449 178.449 179.784 -1.335 RESID 133 (L): CA 57.538 57.538 58.142 -0.604 RESID 133 (L): CB 41.572 41.572 42.896 -1.324 RESID 133 (L): H 8.024 8.024 7.816 0.208 RESID 134 (Q): N 117.985 117.985 118.348 -0.363 RESID 134 (Q): HA 4.018 4.018 3.831 0.187 RESID 134 (Q): C 179.500 179.500 176.962 2.538 RESID 134 (Q): CA 58.175 58.175 57.826 0.349 RESID 134 (Q): CB 29.102 29.102 28.183 0.919 RESID 134 (Q): H 8.536 8.536 8.315 0.221 RESID 135 (W): N 115.550 115.550 116.068 -0.518 RESID 135 (W): HA 4.991 4.991 4.934 0.057 RESID 135 (W): C 175.170 175.170 175.286 -0.116 RESID 135 (W): CA 59.426 59.426 56.005 3.421 RESID 135 (W): CB 26.894 26.894 28.293 -1.399 RESID 135 (W): H 7.727 7.727 7.393 0.334 RESID 136 (K): N 119.841 119.841 120.605 -0.764 RESID 136 (K): HA 3.830 3.830 4.063 -0.233 RESID 136 (K): C 178.330 178.330 178.675 -0.345 RESID 136 (K): CA 60.194 60.194 60.225 -0.031 RESID 136 (K): CB 32.902 32.902 32.489 0.413 RESID 136 (K): H 6.580 6.580 7.914 -1.334 RESID 137 (E): N 115.250 115.250 115.923 -0.673 RESID 137 (E): HA 4.177 4.177 4.165 0.012 RESID 137 (E): C 176.698 176.698 177.223 -0.525 RESID 137 (E): CA 57.766 57.766 58.175 -0.409 RESID 137 (E): CB 29.221 29.221 28.993 0.228 RESID 137 (E): H 8.549 8.549 8.769 -0.220 RESID 138 (N): N 116.578 116.578 115.892 0.686 RESID 138 (N): HA 4.943 4.943 4.732 0.211 RESID 138 (N): C 173.448 173.448 174.210 -0.762 RESID 138 (N): CA 52.681 52.681 53.532 -0.851 RESID 138 (N): CB 40.833 40.833 39.587 1.246 RESID 138 (N): H 8.337 8.337 7.695 0.642 RESID 139 (I): N 120.835 120.835 119.666 1.169 RESID 139 (I): HA 4.339 4.339 4.293 0.046 RESID 139 (I): C 175.219 175.219 175.376 -0.157 RESID 139 (I): CA 60.867 60.867 60.300 0.567 RESID 139 (I): CB 40.270 40.270 39.865 0.405 RESID 139 (I): H 7.138 7.138 7.223 -0.085 RESID 140 (M): N 123.319 123.319 122.444 0.875 RESID 140 (M): HA 4.324 4.324 4.494 -0.170 RESID 140 (M): C 177.931 177.931 177.094 0.837 RESID 140 (M): CA 58.511 58.511 55.330 3.181 RESID 140 (M): CB 65.156 65.156 64.353 0.803 RESID 140 (M): H 8.714 8.714 8.512 0.202 RESID 141 (L): N 120.610 120.610 123.795 -3.185 RESID 141 (L): HA 4.047 4.047 4.064 -0.017 RESID 141 (L): C 177.281 177.281 178.742 -1.461 RESID 141 (L): CA 58.362 58.362 58.448 -0.086 RESID 141 (L): H 8.333 8.333 8.980 -0.647 RESID 142 (D): N 121.268 121.268 120.689 0.579 RESID 142 (D): HA 4.415 4.415 4.638 -0.223 RESID 142 (D): C 175.916 175.916 178.254 -2.338 RESID 142 (D): CA 54.678 54.678 58.754 -4.076 RESID 142 (D): CB 68.329 68.329 68.612 -0.284 RESID 142 (D): H 8.199 8.199 8.245 -0.046 RESID 143 (L): N 120.218 120.218 122.839 -2.621 RESID 143 (L): HA 4.108 4.108 4.008 0.100 RESID 143 (L): C 176.205 176.205 178.707 -2.502 RESID 143 (L): CA 57.314 57.314 58.381 -1.067 RESID 143 (L): CB 39.700 39.700 41.872 -2.172 RESID 143 (L): H 7.858 7.858 8.040 -0.182 RESID 144 (I): N 121.582 121.582 125.060 -3.478 RESID 144 (I): HA 4.083 4.083 3.763 0.320 RESID 144 (I): C 177.130 177.130 177.842 -0.712 RESID 144 (I): CA 60.697 60.697 66.584 -5.887 RESID 144 (I): CB 38.565 38.565 37.725 0.840 RESID 144 (I): H 7.948 7.948 8.122 -0.174 RESID 145 (E): N 120.974 120.974 121.299 -0.325 RESID 145 (E): HA 4.049 4.049 4.247 -0.198 RESID 145 (E): C 179.664 179.664 178.886 0.778 RESID 145 (E): CA 59.673 59.673 59.815 -0.142 RESID 145 (E): CB 29.521 29.521 29.560 -0.039 RESID 145 (E): H 7.869 7.869 7.895 -0.026 RESID 146 (Q): N 118.520 118.520 119.973 -1.453 RESID 146 (Q): HA 4.034 4.034 4.023 0.011 RESID 146 (Q): C 178.820 178.820 177.761 1.059 RESID 146 (Q): CA 58.720 58.720 58.804 -0.084 RESID 146 (Q): CB 29.312 29.312 28.500 0.812 RESID 146 (Q): H 8.407 8.407 7.513 0.894 RESID 147 (G): N 108.998 108.998 109.840 -0.842 RESID 147 (G): HA 3.471 3.471 3.795 -0.324 RESID 147 (G): C 175.794 175.794 176.332 -0.538 RESID 147 (G): CA 47.525 47.525 48.155 -0.630 RESID 147 (G): CB 41.801 41.801 41.447 0.354 RESID 147 (G): H 8.059 8.059 7.548 0.511 RESID 148 (D): N 124.022 124.022 118.709 5.313 RESID 148 (D): HA 4.342 4.342 4.143 0.199 RESID 148 (D): C 175.607 175.607 178.526 -2.919 RESID 148 (D): CA 57.252 57.252 57.448 -0.196 RESID 148 (D): CB 39.918 39.918 40.357 -0.439 RESID 148 (D): H 8.522 8.522 8.448 0.074 RESID 149 (E): N 121.333 121.333 119.969 1.364 RESID 149 (E): HA 4.008 4.008 3.960 0.048 RESID 149 (E): C 175.652 175.652 178.796 -3.144 RESID 149 (E): CA 59.394 59.394 59.647 -0.253 RESID 149 (E): CB 32.048 32.048 32.250 -0.202 RESID 149 (E): H 7.768 7.768 7.956 -0.188 RESID 150 (L): N 120.820 120.820 119.243 1.577 RESID 150 (L): HA 3.718 3.718 4.045 -0.327 RESID 150 (L): C 179.476 179.476 179.603 -0.127 RESID 150 (L): CA 57.656 57.656 57.789 -0.133 RESID 150 (L): CB 28.936 28.936 29.722 -0.786 RESID 150 (L): H 8.113 8.113 7.256 0.857 RESID 151 (Q): N 118.698 118.698 119.301 -0.603 RESID 151 (Q): HA 3.990 3.990 3.625 0.365 RESID 151 (Q): C 178.418 178.418 177.925 0.493 RESID 151 (Q): CA 58.570 58.570 59.550 -0.980 RESID 151 (Q): CB 38.409 38.409 37.486 0.923 RESID 151 (Q): H 8.282 8.282 7.776 0.506 RESID 152 (E): N 120.750 120.750 119.865 0.885 RESID 152 (E): HA 4.035 4.035 3.960 0.075 RESID 152 (E): C 178.916 178.916 178.861 0.055 RESID 152 (E): CA 59.223 59.223 59.351 -0.128 RESID 152 (E): CB 29.322 29.322 29.206 0.116 RESID 152 (E): H 7.499 7.499 8.426 -0.927 RESID 153 (V): N 120.317 120.317 120.541 -0.224 RESID 153 (V): HA 3.695 3.695 3.794 -0.099 RESID 153 (V): C 178.846 178.846 178.133 0.713 RESID 153 (V): CA 65.832 65.832 66.605 -0.773 RESID 153 (V): CB 31.921 31.921 31.755 0.166 RESID 153 (V): H 7.763 7.763 8.354 -0.591 RESID 154 (L): N 121.374 121.374 119.490 1.884 RESID 154 (L): HA 3.917 3.917 3.883 0.034 RESID 154 (L): C 178.836 178.836 178.351 0.485 RESID 154 (L): CA 57.439 57.439 59.775 -2.336 RESID 154 (L): CB 41.797 41.797 41.770 0.027 RESID 154 (L): H 7.731 7.731 7.992 -0.261 RESID 155 (A): N 121.695 121.695 123.792 -2.097 RESID 155 (A): HA 4.145 4.145 3.795 0.350 RESID 155 (A): C 179.502 179.502 179.796 -0.294 RESID 155 (A): CA 54.175 54.175 55.316 -1.141 RESID 155 (A): CB 18.499 18.499 18.673 -0.174 RESID 155 (A): H 7.896 7.896 7.675 0.221 RESID 156 (M): N 117.652 117.652 118.772 -1.120 RESID 156 (M): HA 4.228 4.228 3.955 0.273 RESID 156 (M): C 177.366 177.366 178.401 -1.035 RESID 156 (M): CA 57.306 57.306 59.330 -2.024 RESID 156 (M): CB 32.373 32.373 32.630 -0.257 RESID 156 (M): H 7.778 7.778 8.360 -0.582 RESID 157 (N): N 117.853 117.853 117.121 0.732 RESID 157 (N): HA 4.588 4.588 4.143 0.445 RESID 157 (N): C 175.211 175.211 177.633 -2.422 RESID 157 (N): CA 54.068 54.068 57.198 -3.130 RESID 157 (N): CB 39.125 39.125 38.283 0.842 RESID 157 (N): H 8.009 8.009 8.374 -0.365 RESID 158 (N): N 117.684 117.684 117.143 0.541 RESID 158 (N): HA 4.612 4.612 4.382 0.230 RESID 158 (N): C 174.669 174.669 176.921 -2.252 RESID 158 (N): CA 53.554 53.554 56.363 -2.809 RESID 158 (N): CB 39.343 39.343 37.975 1.367 RESID 158 (N): H 7.951 7.951 8.715 -0.764 RESID 159 (N): N 119.399 119.399 117.142 2.257 RESID 159 (N): HA 4.583 4.583 4.356 0.227 RESID 159 (N): C 175.563 175.563 177.397 -1.834 RESID 159 (N): CA 53.901 53.901 56.533 -2.632 RESID 159 (N): CB 38.425 38.425 38.110 0.315 RESID 159 (N): H 8.319 8.319 7.488 0.831 RESID 160 (S): N 115.453 115.453 117.355 -1.902 RESID 160 (S): HA 4.324 4.324 4.062 0.262 RESID 160 (S): C 174.952 174.952 176.842 -1.890 RESID 160 (S): CA 58.851 58.851 61.130 -2.279 RESID 160 (S): CB 63.704 63.704 62.870 0.834 RESID 160 (S): H 8.297 8.297 7.403 0.894 RESID 161 (G): N 110.851 110.851 105.820 5.031 RESID 161 (G): HA 4.146 4.146 4.037 0.109 RESID 161 (G): C 173.974 173.974 176.807 -2.833 RESID 161 (G): CA 45.348 45.348 47.810 -2.462 RESID 161 (G): CB 42.245 42.245 41.902 0.343 RESID 161 (G): H 8.328 8.328 8.084 0.244 RESID 162 (E): N 120.859 120.859 117.110 3.749 RESID 162 (E): HA 4.211 4.211 4.194 0.017 RESID 162 (E): C 177.522 177.522 177.774 -0.252 RESID 162 (E): CA 56.065 56.065 58.847 -2.782 RESID 162 (E): CB 29.852 29.852 29.013 0.839 RESID 162 (E): H 8.244 8.244 7.718 0.526 RESID 163 (L): N 124.226 124.226 118.063 6.163 RESID 163 (L): HA 3.889 3.889 4.261 -0.372 RESID 163 (L): C 178.043 178.043 177.010 1.033 RESID 163 (L): CA 57.163 57.163 54.807 2.356 RESID 163 (L): CB 41.840 41.840 42.220 -0.380 RESID 163 (L): H 8.337 8.337 7.730 0.607 RESID 164 (D): N 116.994 116.994 118.882 -1.888 RESID 164 (D): HA 4.327 4.327 4.274 0.053 RESID 164 (D): C 176.423 176.423 176.661 -0.238 RESID 164 (D): CA 55.427 55.427 54.538 0.889 RESID 164 (D): H 8.188 8.188 7.814 0.374 RESID 165 (D): N 118.967 118.967 118.673 0.294 RESID 165 (D): HA 4.443 4.443 4.451 -0.008 RESID 165 (D): C 175.654 175.654 176.208 -0.554 RESID 165 (D): CA 54.707 54.707 54.836 -0.129 RESID 165 (D): CB 40.973 40.973 41.207 -0.234 RESID 165 (D): H 7.701 7.701 7.730 -0.029 RESID 166 (I): N 122.002 122.002 119.521 2.481 RESID 166 (I): HA 4.049 4.049 3.969 0.080 RESID 166 (I): C 175.180 175.180 175.104 0.076 RESID 166 (I): CA 60.396 60.396 59.727 0.669 RESID 166 (I): CB 39.185 39.185 37.403 1.782 RESID 166 (I): H 7.388 7.388 7.359 0.029 N HA C CA CB H RESID 3 (S): 2.567 -0.118 -0.026 -0.167 -0.358 -0.362 RESID 4 (N): 3.332 -0.170 -0.744 -0.175 0.055 0.265 RESID 5 (A): 0.698 -0.360 -0.340 0.469 -0.482 1.214 RESID 6 (A): -3.577 -0.260 0.793 0.297 -0.103 0.482 RESID 7 (R): 1.651 -0.268 0.967 -0.201 -0.838 -0.268 RESID 8 (V): 4.222 -0.535 -0.524 1.683 0.272 0.186 RESID 9 (V): -0.636 -0.210 -0.410 0.211 0.421 0.625 RESID 10 (A): 1.223 -0.085 -2.625 0.020 -0.515 -0.314 RESID 11 (T): 1.633 -0.121 -0.918 -0.632 -0.454 -0.349 RESID 12 (A): 0.973 -0.077 0.043 0.685 0.621 0.107 RESID 13 (K): -0.228 -0.045 1.756 -0.594 -0.037 0.308 RESID 14 (D): 2.440 -0.039 1.081 0.639 -0.361 0.063 RESID 15 (F): 1.743 0.083 0.501 0.908 -1.504 0.477 RESID 16 (D): 1.978 -0.493 0.688 0.833 0.768 0.456 RESID 17 (K): -1.351 -0.078 0.595 -0.068 -0.040 0.235 RESID 18 (V): -6.952 0.431 0.491 -1.812 -1.054 -0.171 RESID 19 (G): 1.285 ----- 0.309 0.246 ----- 0.103 RESID 20 (L): 3.254 0.282 0.323 -0.861 -0.863 -0.260 RESID 21 (G): -1.876 ----- 0.033 -0.025 ----- -0.778 RESID 22 (I): -1.160 0.079 -1.720 -3.216 -1.442 0.452 RESID 23 (I): 0.965 -0.122 -0.222 2.000 0.314 -1.211 RESID 24 (G): -4.762 ----- -0.704 0.889 ----- -0.271 RESID 25 (Y): 0.167 -0.002 -1.089 0.276 0.252 -0.339 RESID 26 (Y): 0.135 -0.041 0.658 1.892 -0.708 0.084 RESID 27 (L): -1.082 0.519 0.122 0.229 1.527 0.344 RESID 28 (Q): 0.989 -0.167 -0.978 1.587 0.408 -0.420 RESID 29 (L): 0.917 -0.138 1.692 0.913 0.671 0.578 RESID 30 (Y): -0.306 0.271 -1.360 -1.784 1.323 -0.002 RESID 31 (A): 0.545 -0.291 -0.322 0.604 0.003 0.258 RESID 32 (V): -2.253 -0.104 -0.780 0.614 -0.212 0.314 RESID 33 (E): -0.095 -0.215 1.097 0.536 -0.459 -0.150 RESID 34 (L): 0.370 -0.201 1.468 -0.208 0.642 1.042 RESID 35 (I): 3.088 -0.061 -0.534 0.559 0.768 0.685 RESID 36 (L): -3.798 -0.033 0.168 -1.371 -1.262 0.560 RESID 37 (S): 3.369 -0.153 0.128 1.142 -0.145 -0.411 RESID 38 (E): 1.402 0.025 -0.161 -0.477 -0.595 -0.322 RESID 39 (E): 1.214 -0.096 0.953 0.039 0.071 -0.243 RESID 40 (D): -0.125 -0.143 -0.334 -0.713 -1.020 0.453 RESID 41 (R): -2.494 -0.149 0.986 -0.506 -2.078 -1.049 RESID 42 (S): 1.258 -0.406 0.304 0.986 0.076 0.158 RESID 43 (Q): 0.165 0.054 0.555 -0.556 -0.735 0.135 RESID 44 (E): 0.579 -0.213 0.865 1.101 -0.128 0.124 RESID 45 (M): 2.836 0.174 -0.509 -1.824 0.047 -0.249 RESID 46 (T): 3.660 -0.304 0.242 -0.016 -0.221 -0.457 RESID 47 (A): 1.049 -0.082 0.534 0.445 -0.659 0.492 RESID 48 (L): 1.340 0.129 -0.466 0.218 -0.448 -0.059 RESID 49 (A): 0.631 -0.052 -0.600 0.681 -1.015 0.184 RESID 50 (T): -1.433 -0.110 -0.510 -0.468 0.414 0.348 RESID 51 (E): 1.583 0.200 1.058 -0.006 -0.054 0.138 RESID 52 (L): 2.383 -0.119 -0.179 0.255 0.300 1.178 RESID 53 (L): 0.223 0.156 0.994 0.448 0.274 0.796 RESID 54 (D): 1.662 -0.019 0.945 0.243 -0.331 0.086 RESID 55 (T): 3.421 -0.170 0.223 -0.238 -0.002 0.732 RESID 56 (I): 2.576 -0.063 -0.078 -0.328 0.902 0.372 RESID 57 (E): 0.550 0.039 0.134 -0.511 -0.205 0.062 RESID 58 (A): -0.469 -0.112 0.417 0.129 -0.570 -0.302 RESID 59 (F): 1.580 -0.047 -0.078 0.076 -0.313 -0.652 RESID 60 (K): -2.154 -0.145 1.290 0.619 -0.052 -0.624 RESID 61 (K): 0.697 -0.013 0.124 -0.726 0.374 -0.331 RESID 62 (E): 4.687 -0.110 1.154 0.168 -0.203 0.368 RESID 63 (I): 1.398 -0.486 0.734 1.107 -2.442 0.400 RESID 64 (G): -1.418 ----- 0.256 -1.010 ----- -0.580 RESID 65 (G): 1.189 ----- -0.115 0.536 ----- -0.290 RESID 66 (E): 1.751 0.064 0.443 -1.692 0.153 -0.536 RESID 67 (S): 5.536 -0.327 -0.651 -0.888 -0.848 -0.018 RESID 68 (E): -0.053 0.062 -1.667 -2.278 0.586 -0.619 RESID 69 (A): 2.870 -0.076 -0.605 -2.060 1.192 -0.207 RESID 70 (E): 3.770 0.139 1.866 -1.673 0.391 0.645 RESID 71 (D): 2.355 0.052 -0.431 -2.149 -0.430 0.769 RESID 72 (S): 2.869 -0.387 1.415 1.237 0.672 0.104 RESID 73 (D): -2.542 -0.213 0.623 0.231 1.122 -0.434 RESID 74 (K): 3.562 -0.271 -1.043 -0.887 -1.304 0.734 RESID 75 (S): 0.897 -0.089 -0.311 -0.621 0.234 0.169 RESID 76 (L): 0.382 -0.003 0.736 -0.737 -0.094 0.223 RESID 77 (H): 1.983 0.190 0.876 -1.401 0.634 -0.262 RESID 78 (V): 1.453 -0.023 0.150 -0.342 -0.175 0.428 RESID 79 (M): 0.747 -0.091 2.793 0.062 1.849 0.296 RESID 80 (N): -0.448 -0.345 1.160 0.010 1.066 -0.273 RESID 81 (T): -1.317 -0.028 -1.306 0.245 0.227 0.089 RESID 82 (L): -1.108 -0.072 -0.629 -1.106 0.365 0.091 RESID 83 (I): 2.797 -0.174 -1.237 -0.468 -0.559 0.286 RESID 84 (H): -0.036 0.107 -0.032 -0.583 1.002 -1.422 RESID 85 (D): 2.557 -0.174 -1.312 -0.199 0.195 0.534 RESID 86 (Q): -4.228 -0.098 0.324 -0.793 0.438 0.263 RESID 87 (E): 1.320 0.348 -0.048 -0.594 0.258 0.214 RESID 88 (K): -0.313 -0.293 -1.501 0.553 0.022 -0.822 RESID 89 (A): 0.451 -0.320 -1.449 0.830 0.714 0.429 RESID 90 (K): -1.270 1.276 -0.818 -0.004 1.362 -0.877 RESID 91 (I): -1.691 -0.188 0.615 -0.971 -0.325 -0.171 RESID 92 (Y): 1.197 -0.084 0.369 0.199 1.055 0.842 RESID 93 (M): -2.337 -0.048 2.476 -0.692 -1.319 -0.442 RESID 94 (L): 4.861 -0.068 -0.382 0.227 0.575 0.704 RESID 95 (N): 3.003 -0.088 0.919 -0.123 ----- 0.763 RESID 96 (F): 1.678 0.297 0.989 0.492 ----- -0.144 RESID 97 (T): 0.472 -0.410 -0.700 1.150 -0.268 -0.428 RESID 98 (M): -1.172 -0.044 -0.859 -0.084 0.401 0.025 RESID 99 (S): -1.950 -0.095 -0.527 0.755 0.213 -0.414 RESID 100 (L): 1.249 -0.117 -0.758 0.833 0.230 -0.413 RESID 101 (Y): 1.296 -0.046 -0.572 1.323 2.729 -0.014 RESID 102 (N): 1.376 0.061 1.527 -0.322 ----- -0.054 RESID 103 (E): -0.621 0.020 0.199 -0.145 -0.155 -0.117 RESID 104 (K): 1.668 0.012 -0.553 -1.855 -3.026 0.840 RESID 105 (L): 2.432 -0.149 1.455 0.781 1.254 0.855 RESID 106 (K): -0.365 0.241 -0.531 0.382 -0.191 -0.709 RESID 107 (Q): 4.137 -0.070 -0.631 0.556 -1.013 0.099 RESID 108 (L): 1.660 -0.681 0.505 0.927 0.291 1.019 RESID 109 (K): 2.180 0.083 0.760 0.039 -0.125 -0.427 RESID 110 (D): 3.715 -0.386 2.243 1.362 -0.556 0.093 RESID 111 (G): 3.880 ----- ----- -2.426 ----- 1.195 RESID 112 (P): ----- 0.465 -0.823 -1.615 2.790 ----- RESID 113 (W): 0.251 -0.170 -0.520 1.444 -4.168 0.100 RESID 114 (D): 2.931 0.241 0.718 -0.734 1.207 -1.107 RESID 115 (V): -1.909 0.026 -0.310 0.202 -0.404 -0.193 RESID 116 (M): 1.666 0.130 1.141 -1.433 -1.785 -0.292 RESID 117 (L): 5.384 0.166 0.473 -0.134 -1.326 -1.011 RESID 118 (K): -1.094 -0.166 -0.858 0.410 0.033 -0.298 RESID 119 (R): -0.862 -0.142 1.001 0.117 -0.242 0.223 RESID 120 (S): 1.143 0.044 -0.726 0.936 0.119 0.348 RESID 121 (L): 3.409 0.061 0.764 0.709 -0.550 -0.101 RESID 122 (W): 1.210 0.051 -1.670 0.009 0.636 0.195 RESID 123 (C): 0.354 0.126 -0.260 -2.920 -1.389 0.236 RESID 124 (C): -2.257 -0.114 -0.886 1.176 0.240 0.364 RESID 125 (I): -0.138 -0.185 1.713 1.810 0.472 0.266 RESID 126 (D): 4.629 0.192 -0.886 1.439 0.121 1.007 RESID 127 (L): 2.697 0.090 0.684 0.975 1.119 1.642 RESID 128 (I): 2.142 0.257 -1.465 -4.124 1.775 -0.224 RESID 129 (N): 4.627 0.200 -0.185 -3.627 0.372 0.016 RESID 130 (I): -1.391 1.234 -1.573 -2.767 2.291 0.819 RESID 131 (D): 0.110 0.314 -1.769 -1.987 0.473 0.655 RESID 132 (K): 1.600 0.390 -1.946 -3.497 0.609 0.454 RESID 133 (L): 0.075 -0.151 -1.335 -0.604 -1.324 0.208 RESID 134 (Q): -0.363 0.187 2.538 0.349 0.919 0.221 RESID 135 (W): -0.518 0.057 -0.116 3.421 -1.399 0.334 RESID 136 (K): -0.764 -0.233 -0.345 -0.031 0.413 -1.334 RESID 137 (E): -0.673 0.012 -0.525 -0.409 0.228 -0.220 RESID 138 (N): 0.686 0.211 -0.762 -0.851 1.246 0.642 RESID 139 (I): 1.169 0.046 -0.157 0.567 0.405 -0.085 RESID 140 (M): 0.875 -0.170 0.837 3.181 0.803 0.202 RESID 141 (L): -3.185 -0.017 -1.461 -0.086 ----- -0.647 RESID 142 (D): 0.579 -0.223 -2.338 -4.076 -0.284 -0.046 RESID 143 (L): -2.621 0.100 -2.502 -1.067 -2.172 -0.182 RESID 144 (I): -3.478 0.320 -0.712 -5.887 0.840 -0.174 RESID 145 (E): -0.325 -0.198 0.778 -0.142 -0.039 -0.026 RESID 146 (Q): -1.453 0.011 1.059 -0.084 0.812 0.894 RESID 147 (G): -0.842 -0.324 -0.538 -0.630 0.354 0.511 RESID 148 (D): 5.313 0.199 -2.919 -0.196 -0.439 0.074 RESID 149 (E): 1.364 0.048 -3.144 -0.253 -0.202 -0.188 RESID 150 (L): 1.577 -0.327 -0.127 -0.133 -0.786 0.857 RESID 151 (Q): -0.603 0.365 0.493 -0.980 0.923 0.506 RESID 152 (E): 0.885 0.075 0.055 -0.128 0.116 -0.927 RESID 153 (V): -0.224 -0.099 0.713 -0.773 0.166 -0.591 RESID 154 (L): 1.884 0.034 0.485 -2.336 0.027 -0.261 RESID 155 (A): -2.097 0.350 -0.294 -1.141 -0.174 0.221 RESID 156 (M): -1.120 0.273 -1.035 -2.024 -0.257 -0.582 RESID 157 (N): 0.732 0.445 -2.422 -3.130 0.842 -0.365 RESID 158 (N): 0.541 0.230 -2.252 -2.809 1.367 -0.764 RESID 159 (N): 2.257 0.227 -1.834 -2.632 0.315 0.831 RESID 160 (S): -1.902 0.262 -1.890 -2.279 0.834 0.894 RESID 161 (G): 5.031 0.109 -2.833 -2.462 0.343 0.244 RESID 162 (E): 3.749 0.017 -0.252 -2.782 0.839 0.526 RESID 163 (L): 6.163 -0.372 1.033 2.356 -0.380 0.607 RESID 164 (D): -1.888 0.053 -0.238 0.889 ----- 0.374 RESID 165 (D): 0.294 -0.008 -0.554 -0.129 -0.234 -0.029 RESID 166 (I): 2.481 0.080 0.076 0.669 1.782 0.029 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 195 Average Difference: -0.652 +/- 2.175 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 206 Average Difference: 0.001 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 194 Average Difference: 0.027 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 199 Average Difference: 0.180 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 177 Average Difference: -0.067 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 196 Average Difference: -0.100 +/- 0.520 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.490 -1.045 RESID 2 (A): HA 4.045 4.045 4.062 -0.017 RESID 2 (A): C 179.992 179.992 179.370 0.622 RESID 2 (A): CA 55.140 55.140 54.815 0.325 RESID 2 (A): CB 18.482 18.482 18.442 0.040 RESID 2 (A): H 8.545 8.545 8.688 -0.143 RESID 3 (S): N 115.544 115.544 114.062 1.482 RESID 3 (S): HA 4.030 4.030 4.116 -0.086 RESID 3 (S): C 176.584 176.584 176.738 -0.154 RESID 3 (S): CA 60.748 60.748 61.387 -0.639 RESID 3 (S): CB 62.416 62.416 62.567 -0.151 RESID 3 (S): H 8.009 8.009 8.465 -0.456 RESID 4 (N): N 123.103 123.103 119.934 3.169 RESID 4 (N): HA 4.318 4.318 4.463 -0.145 RESID 4 (N): C 176.215 176.215 176.987 -0.772 RESID 4 (N): CA 55.580 55.580 55.679 -0.099 RESID 4 (N): CB 38.154 38.154 37.678 0.476 RESID 4 (N): H 7.965 7.965 7.782 0.183 RESID 5 (A): N 122.314 122.314 123.235 -0.921 RESID 5 (A): HA 3.560 3.560 3.816 -0.256 RESID 5 (A): C 178.543 178.543 178.806 -0.263 RESID 5 (A): CA 55.774 55.774 54.990 0.784 RESID 5 (A): CB 17.638 17.638 18.116 -0.478 RESID 5 (A): H 8.721 8.721 7.548 1.173 RESID 6 (A): N 117.886 117.886 121.303 -3.417 RESID 6 (A): HA 3.784 3.784 3.975 -0.191 RESID 6 (A): C 180.378 180.378 179.312 1.066 RESID 6 (A): CA 55.240 55.240 54.983 0.257 RESID 6 (A): CB 17.890 17.890 18.063 -0.173 RESID 6 (A): H 7.891 7.891 7.450 0.441 RESID 7 (R): N 120.992 120.992 119.076 1.916 RESID 7 (R): HA 3.770 3.770 3.992 -0.222 RESID 7 (R): C 179.531 179.531 178.643 0.888 RESID 7 (R): CA 59.249 59.249 59.628 -0.379 RESID 7 (R): CB 29.546 29.546 30.358 -0.812 RESID 7 (R): H 7.503 7.503 7.970 -0.467 RESID 8 (V): N 123.707 123.707 119.396 4.311 RESID 8 (V): HA 3.285 3.285 3.805 -0.520 RESID 8 (V): C 177.740 177.740 178.231 -0.491 RESID 8 (V): CA 67.839 67.839 66.690 1.149 RESID 8 (V): CB 31.516 31.516 31.223 0.293 RESID 8 (V): H 8.176 8.176 8.307 -0.131 RESID 9 (V): N 119.893 119.893 120.645 -0.752 RESID 9 (V): HA 3.286 3.286 3.611 -0.325 RESID 9 (V): C 177.535 177.535 177.866 -0.331 RESID 9 (V): CA 67.549 67.549 66.515 1.034 RESID 9 (V): CB 31.683 31.683 30.906 0.777 RESID 9 (V): H 8.329 8.329 7.812 0.517 RESID 10 (A): N 122.541 122.541 121.445 1.096 RESID 10 (A): HA 3.971 3.971 4.083 -0.112 RESID 10 (A): C 177.093 177.093 179.690 -2.597 RESID 10 (A): CA 55.448 55.448 55.490 -0.042 RESID 10 (A): CB 17.791 17.791 18.296 -0.505 RESID 10 (A): H 7.802 7.802 8.583 -0.781 RESID 11 (T): N 116.946 116.946 115.683 1.263 RESID 11 (T): HA 3.821 3.821 3.931 -0.110 RESID 11 (T): C 175.702 175.702 176.567 -0.865 RESID 11 (T): CA 66.531 66.531 67.488 -0.957 RESID 11 (T): CB 68.493 68.493 68.818 -0.325 RESID 11 (T): H 8.187 8.187 8.641 -0.454 RESID 12 (A): N 125.357 125.357 124.136 1.221 RESID 12 (A): HA 4.003 4.003 4.098 -0.095 RESID 12 (A): C 179.401 179.401 179.275 0.126 RESID 12 (A): CA 56.083 56.083 55.355 0.728 RESID 12 (A): CB 18.855 18.855 18.270 0.585 RESID 12 (A): H 8.641 8.641 8.175 0.466 RESID 13 (K): N 117.246 117.246 117.639 -0.393 RESID 13 (K): HA 3.964 3.964 3.999 -0.035 RESID 13 (K): C 180.132 180.132 178.301 1.831 RESID 13 (K): CA 58.991 58.991 59.626 -0.635 RESID 13 (K): CB 32.014 32.014 32.041 -0.027 RESID 13 (K): H 7.961 7.961 7.627 0.334 RESID 14 (D): N 122.162 122.162 119.727 2.435 RESID 14 (D): HA 4.355 4.355 4.384 -0.029 RESID 14 (D): C 179.394 179.394 178.345 1.049 RESID 14 (D): CA 57.524 57.524 56.883 0.641 RESID 14 (D): CB 39.984 39.984 40.285 -0.301 RESID 14 (D): H 7.702 7.702 7.573 0.129 RESID 15 (F): N 119.552 119.552 117.691 1.861 RESID 15 (F): HA 4.307 4.307 4.244 0.063 RESID 15 (F): C 178.383 178.383 177.900 0.483 RESID 15 (F): CA 62.313 62.313 61.405 0.908 RESID 15 (F): CB 37.340 37.340 38.843 -1.503 RESID 15 (F): H 7.970 7.970 7.501 0.469 RESID 16 (D): N 121.464 121.464 119.496 1.968 RESID 16 (D): HA 4.016 4.016 4.528 -0.512 RESID 16 (D): C 179.923 179.923 179.234 0.689 RESID 16 (D): CA 58.030 58.030 57.233 0.798 RESID 16 (D): CB 41.407 41.407 40.630 0.777 RESID 16 (D): H 8.259 8.259 7.824 0.435 RESID 17 (K): N 118.806 118.806 120.068 -1.262 RESID 17 (K): HA 4.047 4.047 4.141 -0.094 RESID 17 (K): C 178.432 178.432 177.827 0.605 RESID 17 (K): CA 59.018 59.018 58.998 0.021 RESID 17 (K): CB 32.592 32.592 32.663 -0.071 RESID 17 (K): H 7.842 7.842 7.590 0.252 RESID 18 (V): N 110.416 110.416 117.796 -7.380 RESID 18 (V): HA 4.523 4.523 4.106 0.417 RESID 18 (V): C 176.089 176.089 175.772 0.317 RESID 18 (V): CA 60.797 60.797 62.376 -1.579 RESID 18 (V): CB 31.194 31.194 31.734 -0.540 RESID 18 (V): H 7.198 7.198 7.422 -0.224 RESID 19 (G): N 109.008 109.008 108.007 1.001 RESID 19 (G): C 175.070 175.070 174.714 0.356 RESID 19 (G): CA 45.842 45.842 45.574 0.268 RESID 19 (G): H 7.731 7.731 7.707 0.024 RESID 20 (L): N 125.244 125.244 121.674 3.570 RESID 20 (L): HA 4.938 4.938 4.617 0.321 RESID 20 (L): C 177.890 177.890 177.855 0.035 RESID 20 (L): CA 52.674 52.674 53.512 -0.838 RESID 20 (L): CB 40.239 40.239 41.045 -0.806 RESID 20 (L): H 8.102 8.102 8.576 -0.474 RESID 21 (G): N 108.031 108.031 110.013 -1.982 RESID 21 (G): C 176.174 176.174 176.033 0.141 RESID 21 (G): CA 47.352 47.352 47.506 -0.154 RESID 21 (G): H 8.046 8.046 8.767 -0.721 RESID 22 (I): N 121.173 121.173 122.315 -1.142 RESID 22 (I): HA 3.944 3.944 3.788 0.156 RESID 22 (I): C 176.119 176.119 177.830 -1.711 RESID 22 (I): CA 61.179 61.179 64.385 -3.206 RESID 22 (I): CB 35.934 35.934 37.367 -1.433 RESID 22 (I): H 8.395 8.395 7.901 0.494 RESID 23 (I): N 120.647 120.647 119.819 0.828 RESID 23 (I): HA 3.713 3.713 3.879 -0.166 RESID 23 (I): C 178.458 178.458 178.783 -0.325 RESID 23 (I): CA 64.266 64.266 62.216 2.050 RESID 23 (I): CB 36.272 36.272 35.951 0.321 RESID 23 (I): H 6.824 6.824 8.166 -1.342 RESID 24 (G): N 103.326 103.326 107.976 -4.650 RESID 24 (G): C 174.914 174.914 175.654 -0.740 RESID 24 (G): CA 47.998 47.998 47.111 0.887 RESID 24 (G): H 7.412 7.412 7.759 -0.347 RESID 25 (Y): N 124.188 124.188 124.051 0.137 RESID 25 (Y): HA 3.734 3.734 3.781 -0.047 RESID 25 (Y): C 176.055 176.055 177.214 -1.159 RESID 25 (Y): CA 60.962 60.962 60.792 0.170 RESID 25 (Y): CB 37.888 37.888 37.715 0.173 RESID 25 (Y): H 7.861 7.861 8.204 -0.343 RESID 26 (Y): N 117.390 117.390 117.247 0.143 RESID 26 (Y): HA 3.881 3.881 3.959 -0.078 RESID 26 (Y): C 178.653 178.653 177.984 0.669 RESID 26 (Y): CA 64.270 64.270 62.300 1.970 RESID 26 (Y): CB 37.453 37.453 38.163 -0.710 RESID 26 (Y): H 7.594 7.594 7.502 0.092 RESID 27 (L): N 118.536 118.536 119.508 -0.972 RESID 27 (L): HA 4.277 4.277 3.826 0.451 RESID 27 (L): C 179.025 179.025 178.958 0.067 RESID 27 (L): CA 58.382 58.382 58.145 0.236 RESID 27 (L): CB 42.595 42.595 41.097 1.498 RESID 27 (L): H 8.226 8.226 7.772 0.454 RESID 28 (Q): N 119.110 119.110 117.967 1.143 RESID 28 (Q): HA 3.665 3.665 3.828 -0.163 RESID 28 (Q): C 177.406 177.406 178.419 -1.013 RESID 28 (Q): CA 60.626 60.626 58.941 1.685 RESID 28 (Q): CB 28.959 28.959 28.527 0.432 RESID 28 (Q): H 8.007 8.007 8.264 -0.257 RESID 29 (L): N 121.623 121.623 120.761 0.862 RESID 29 (L): HA 3.718 3.718 3.865 -0.147 RESID 29 (L): C 179.706 179.706 178.029 1.677 RESID 29 (L): CA 58.382 58.382 57.518 0.864 RESID 29 (L): CB 42.114 42.114 41.466 0.648 RESID 29 (L): H 7.938 7.938 7.236 0.702 RESID 30 (Y): N 120.084 120.084 120.487 -0.403 RESID 30 (Y): HA 4.132 4.132 3.881 0.251 RESID 30 (Y): C 175.611 175.611 176.959 -1.348 RESID 30 (Y): CA 58.951 58.951 59.643 -0.692 RESID 30 (Y): CB 39.302 39.302 37.681 1.621 RESID 30 (Y): H 7.974 7.974 7.889 0.085 RESID 31 (A): N 121.802 121.802 121.486 0.316 RESID 31 (A): HA 3.343 3.343 3.436 -0.093 RESID 31 (A): C 178.911 178.911 179.010 -0.099 RESID 31 (A): CA 55.429 55.429 54.843 0.586 RESID 31 (A): CB 17.895 17.895 18.046 -0.151 RESID 31 (A): H 8.504 8.504 7.955 0.549 RESID 32 (V): N 116.528 116.528 118.784 -2.256 RESID 32 (V): HA 3.249 3.249 3.327 -0.078 RESID 32 (V): C 176.963 176.963 177.851 -0.888 RESID 32 (V): CA 67.723 67.723 67.104 0.619 RESID 32 (V): CB 31.403 31.403 31.722 -0.319 RESID 32 (V): H 8.027 8.027 7.548 0.479 RESID 33 (E): N 118.609 118.609 119.192 -0.583 RESID 33 (E): HA 3.804 3.804 3.966 -0.162 RESID 33 (E): C 180.234 180.234 179.078 1.156 RESID 33 (E): CA 59.446 59.446 59.207 0.239 RESID 33 (E): CB 28.711 28.711 29.509 -0.798 RESID 33 (E): H 7.299 7.299 7.497 -0.198 RESID 34 (L): N 120.831 120.831 121.987 -1.156 RESID 34 (L): HA 3.702 3.702 3.891 -0.189 RESID 34 (L): C 180.024 180.024 179.248 0.776 RESID 34 (L): CA 57.815 57.815 58.055 -0.240 RESID 34 (L): CB 42.097 42.097 41.672 0.424 RESID 34 (L): H 8.168 8.168 7.753 0.415 RESID 35 (I): N 120.733 120.733 119.917 0.816 RESID 35 (I): HA 3.589 3.589 3.620 -0.031 RESID 35 (I): C 178.501 178.501 178.654 -0.153 RESID 35 (I): CA 65.363 65.363 65.337 0.026 RESID 35 (I): CB 38.960 38.960 37.955 1.005 RESID 35 (I): H 8.064 8.064 7.853 0.211 RESID 36 (L): N 115.519 115.519 119.031 -3.512 RESID 36 (L): HA 3.958 3.958 4.011 -0.053 RESID 36 (L): C 178.244 178.244 178.317 -0.073 RESID 36 (L): CA 56.069 56.069 57.385 -1.316 RESID 36 (L): CB 40.528 40.528 41.685 -1.157 RESID 36 (L): H 8.370 8.370 7.593 0.777 RESID 37 (S): N 113.976 113.976 111.193 2.783 RESID 37 (S): HA 4.197 4.197 4.282 -0.085 RESID 37 (S): C 173.934 173.934 174.541 -0.607 RESID 37 (S): CA 60.204 60.204 59.712 0.492 RESID 37 (S): CB 63.507 63.507 63.543 -0.036 RESID 37 (S): H 7.523 7.523 7.977 -0.454 RESID 38 (E): N 123.219 123.219 122.416 0.803 RESID 38 (E): HA 4.426 4.426 4.355 0.071 RESID 38 (E): C 175.767 175.767 176.024 -0.257 RESID 38 (E): CA 55.046 55.046 56.026 -0.980 RESID 38 (E): CB 30.395 30.395 30.456 -0.061 RESID 38 (E): H 7.185 7.185 7.533 -0.348 RESID 39 (E): N 126.955 126.955 124.238 2.717 RESID 39 (E): HA 3.985 3.985 4.095 -0.110 RESID 39 (E): C 176.861 176.861 176.029 0.832 RESID 39 (E): CA 58.331 58.331 58.486 -0.155 RESID 39 (E): CB 30.008 30.008 29.796 0.212 RESID 39 (E): H 8.632 8.632 8.617 0.015 RESID 40 (D): N 119.763 119.763 120.000 -0.237 RESID 40 (D): HA 4.616 4.616 4.678 -0.062 RESID 40 (D): C 174.989 174.989 175.599 -0.610 RESID 40 (D): CA 53.281 53.281 54.024 -0.743 RESID 40 (D): CB 39.814 39.814 40.841 -1.027 RESID 40 (D): H 8.560 8.560 8.149 0.411 RESID 41 (R): N 119.595 119.595 121.726 -2.131 RESID 41 (R): HA 4.390 4.390 4.568 -0.178 RESID 41 (R): C 175.553 175.553 174.753 0.800 RESID 41 (R): CA 54.707 54.707 55.132 -0.425 RESID 41 (R): CB 31.865 31.865 33.719 -1.854 RESID 41 (R): H 7.443 7.443 8.481 -1.038 RESID 42 (S): N 119.463 119.463 117.487 1.976 RESID 42 (S): HA 4.381 4.381 4.690 -0.309 RESID 42 (S): C 175.361 175.361 174.952 0.409 RESID 42 (S): CA 57.137 57.137 56.191 0.946 RESID 42 (S): CB 65.166 65.166 64.874 0.292 RESID 42 (S): H 8.556 8.556 8.407 0.149 RESID 43 (Q): N 122.535 122.535 124.163 -1.628 RESID 43 (Q): HA 4.018 4.018 3.991 0.027 RESID 43 (Q): C 178.768 178.768 177.602 1.166 RESID 43 (Q): CA 59.073 59.073 60.021 -0.948 RESID 43 (Q): CB 27.871 27.871 28.730 -0.859 RESID 43 (Q): H 9.087 9.087 9.008 0.079 RESID 44 (E): N 120.308 120.308 119.299 1.009 RESID 44 (E): HA 3.982 3.982 4.083 -0.101 RESID 44 (E): C 179.737 179.737 178.811 0.926 RESID 44 (E): CA 60.142 60.142 59.341 0.801 RESID 44 (E): CB 28.801 28.801 29.248 -0.447 RESID 44 (E): H 8.958 8.958 8.027 0.931 RESID 45 (M): N 120.968 120.968 118.450 2.518 RESID 45 (M): HA 4.432 4.432 4.191 0.241 RESID 45 (M): C 178.153 178.153 178.713 -0.560 RESID 45 (M): CA 57.117 57.117 58.913 -1.796 RESID 45 (M): CB 32.517 32.517 32.548 -0.031 RESID 45 (M): H 7.740 7.740 7.940 -0.200 RESID 46 (T): N 120.159 120.159 116.438 3.721 RESID 46 (T): HA 3.620 3.620 3.901 -0.281 RESID 46 (T): C 176.389 176.389 176.323 0.066 RESID 46 (T): CA 67.416 67.416 66.896 0.520 RESID 46 (T): CB 68.208 68.208 68.743 -0.535 RESID 46 (T): H 8.190 8.190 8.516 -0.326 RESID 47 (A): N 124.729 124.729 123.948 0.781 RESID 47 (A): HA 4.060 4.060 4.134 -0.074 RESID 47 (A): C 179.554 179.554 179.100 0.454 RESID 47 (A): CA 55.195 55.195 54.792 0.403 RESID 47 (A): CB 17.654 17.654 18.396 -0.742 RESID 47 (A): H 8.292 8.292 7.936 0.356 RESID 48 (L): N 122.244 122.244 120.841 1.403 RESID 48 (L): HA 4.195 4.195 4.059 0.136 RESID 48 (L): C 178.022 178.022 178.453 -0.431 RESID 48 (L): CA 57.695 57.695 57.434 0.261 RESID 48 (L): CB 41.236 41.236 41.678 -0.442 RESID 48 (L): H 7.723 7.723 7.890 -0.167 RESID 49 (A): N 120.883 120.883 120.328 0.555 RESID 49 (A): HA 3.854 3.854 3.888 -0.034 RESID 49 (A): C 178.770 178.770 179.355 -0.585 RESID 49 (A): CA 55.836 55.836 55.176 0.660 RESID 49 (A): CB 17.137 17.137 18.124 -0.987 RESID 49 (A): H 8.210 8.210 7.959 0.251 RESID 50 (T): N 113.676 113.676 114.737 -1.061 RESID 50 (T): HA 3.765 3.765 3.906 -0.141 RESID 50 (T): C 175.836 175.836 176.290 -0.454 RESID 50 (T): CA 66.975 66.975 67.651 -0.676 RESID 50 (T): CB 68.976 68.976 68.372 0.604 RESID 50 (T): H 7.891 7.891 7.502 0.389 RESID 51 (E): N 123.445 123.445 122.578 0.867 RESID 51 (E): HA 4.221 4.221 4.040 0.181 RESID 51 (E): C 179.906 179.906 178.727 1.179 RESID 51 (E): CA 59.436 59.436 59.184 0.252 RESID 51 (E): CB 29.498 29.498 29.543 -0.045 RESID 51 (E): H 7.877 7.877 7.649 0.228 RESID 52 (L): N 121.629 121.629 119.384 2.245 RESID 52 (L): HA 3.907 3.907 4.014 -0.107 RESID 52 (L): C 178.993 178.993 179.104 -0.111 RESID 52 (L): CA 57.840 57.840 57.638 0.202 RESID 52 (L): CB 42.076 42.076 41.821 0.255 RESID 52 (L): H 8.670 8.670 7.543 1.127 RESID 53 (L): N 119.996 119.996 119.864 0.132 RESID 53 (L): HA 3.949 3.949 3.793 0.156 RESID 53 (L): C 179.950 179.950 178.997 0.953 RESID 53 (L): CA 58.480 58.480 58.056 0.424 RESID 53 (L): CB 41.341 41.341 41.041 0.300 RESID 53 (L): H 8.336 8.336 7.560 0.776 RESID 54 (D): N 120.632 120.632 119.492 1.140 RESID 54 (D): HA 4.409 4.409 4.487 -0.078 RESID 54 (D): C 179.383 179.383 179.022 0.361 RESID 54 (D): CA 57.510 57.510 57.454 0.056 RESID 54 (D): CB 40.275 40.275 40.123 0.152 RESID 54 (D): H 7.884 7.884 7.758 0.126 RESID 55 (T): N 121.006 121.006 118.119 2.887 RESID 55 (T): HA 3.923 3.923 4.077 -0.154 RESID 55 (T): C 177.066 177.066 176.718 0.348 RESID 55 (T): CA 67.018 67.018 67.219 -0.201 RESID 55 (T): CB 68.725 68.725 68.848 -0.123 RESID 55 (T): H 8.279 8.279 7.492 0.787 RESID 56 (I): N 125.465 125.465 122.831 2.634 RESID 56 (I): HA 3.748 3.748 3.825 -0.077 RESID 56 (I): C 177.879 177.879 177.815 0.064 RESID 56 (I): CA 65.765 65.765 66.427 -0.662 RESID 56 (I): CB 38.646 38.646 37.802 0.844 RESID 56 (I): H 8.872 8.872 8.401 0.471 RESID 57 (E): N 119.951 119.951 120.058 -0.107 RESID 57 (E): HA 4.034 4.034 3.949 0.085 RESID 57 (E): C 179.357 179.357 178.795 0.562 RESID 57 (E): CA 59.241 59.241 59.729 -0.488 RESID 57 (E): CB 29.226 29.226 29.747 -0.521 RESID 57 (E): H 8.024 8.024 8.217 -0.193 RESID 58 (A): N 122.402 122.402 122.301 0.101 RESID 58 (A): HA 4.044 4.044 4.117 -0.073 RESID 58 (A): C 180.049 180.049 179.608 0.441 RESID 58 (A): CA 55.167 55.167 55.036 0.131 RESID 58 (A): CB 17.836 17.836 18.257 -0.421 RESID 58 (A): H 8.026 8.026 8.208 -0.182 RESID 59 (F): N 122.034 122.034 119.688 2.346 RESID 59 (F): HA 4.165 4.165 4.091 0.074 RESID 59 (F): C 177.169 177.169 177.166 0.003 RESID 59 (F): CA 61.373 61.373 61.564 -0.191 RESID 59 (F): CB 39.384 39.384 39.555 -0.171 RESID 59 (F): H 8.243 8.243 8.842 -0.599 RESID 60 (K): N 117.415 117.415 119.398 -1.983 RESID 60 (K): HA 3.490 3.490 3.635 -0.145 RESID 60 (K): C 179.705 179.705 178.361 1.344 RESID 60 (K): CA 60.051 60.051 59.305 0.746 RESID 60 (K): CB 32.376 32.376 32.409 -0.033 RESID 60 (K): H 7.978 7.978 8.678 -0.700 RESID 61 (K): N 119.540 119.540 118.801 0.739 RESID 61 (K): HA 3.942 3.942 3.982 -0.040 RESID 61 (K): C 178.728 178.728 179.005 -0.277 RESID 61 (K): CA 58.878 58.878 59.371 -0.493 RESID 61 (K): CB 32.626 32.626 32.286 0.340 RESID 61 (K): H 7.853 7.853 7.912 -0.059 RESID 62 (E): N 121.166 121.166 115.832 5.334 RESID 62 (E): HA 3.933 3.933 4.031 -0.098 RESID 62 (E): C 178.405 178.405 177.447 0.958 RESID 62 (E): CA 58.655 58.655 58.436 0.219 RESID 62 (E): CB 29.439 29.439 29.753 -0.314 RESID 62 (E): H 7.956 7.956 7.509 0.447 RESID 63 (I): N 117.896 117.896 116.881 1.015 RESID 63 (I): HA 3.707 3.707 4.209 -0.502 RESID 63 (I): C 177.438 177.438 176.554 0.884 RESID 63 (I): CA 61.473 61.473 60.333 1.140 RESID 63 (I): CB 36.546 36.546 39.017 -2.471 RESID 63 (I): H 7.652 7.652 7.205 0.447 RESID 64 (G): N 108.028 108.028 109.553 -1.525 RESID 64 (G): C 175.261 175.261 175.040 0.221 RESID 64 (G): CA 45.891 45.891 47.007 -1.116 RESID 64 (G): H 7.654 7.654 8.247 -0.593 RESID 65 (G): N 108.488 108.488 107.135 1.353 RESID 65 (G): C 174.844 174.844 175.503 -0.659 RESID 65 (G): CA 45.608 45.608 45.273 0.335 RESID 65 (G): H 7.817 7.817 8.221 -0.404 RESID 66 (E): N 121.078 121.078 118.856 2.222 RESID 66 (E): HA 4.167 4.167 4.145 0.022 RESID 66 (E): C 177.218 177.218 177.091 0.127 RESID 66 (E): CA 57.075 57.075 58.669 -1.594 RESID 66 (E): CB 30.015 30.015 29.682 0.333 RESID 66 (E): H 8.195 8.195 8.803 -0.608 RESID 67 (S): N 116.370 116.370 110.581 5.789 RESID 67 (S): HA 4.187 4.187 4.523 -0.336 RESID 67 (S): C 174.670 174.670 175.755 -1.085 RESID 67 (S): CA 58.875 58.875 59.177 -0.302 RESID 67 (S): CB 63.783 63.783 64.586 -0.803 RESID 67 (S): H 8.205 8.205 8.131 0.074 RESID 68 (E): N 122.388 122.388 123.686 -1.298 RESID 68 (E): HA 4.173 4.173 4.140 0.033 RESID 68 (E): C 176.364 176.364 178.117 -1.753 RESID 68 (E): CA 56.734 56.734 58.923 -2.189 RESID 68 (E): CB 29.986 29.986 29.218 0.768 RESID 68 (E): H 8.170 8.170 8.810 -0.640 RESID 69 (A): N 124.265 124.265 121.393 2.872 RESID 69 (A): HA 4.212 4.212 4.293 -0.081 RESID 69 (A): C 178.042 178.042 178.749 -0.707 RESID 69 (A): CA 52.468 52.468 54.554 -2.086 RESID 69 (A): CB 19.411 19.411 18.240 1.171 RESID 69 (A): H 7.931 7.931 8.165 -0.234 RESID 70 (E): N 121.086 121.086 117.350 3.736 RESID 70 (E): HA 4.110 4.110 3.967 0.143 RESID 70 (E): C 180.047 180.047 178.167 1.880 RESID 70 (E): CA 57.325 57.325 59.018 -1.693 RESID 70 (E): CB 29.969 29.969 29.529 0.441 RESID 70 (E): H 8.447 8.447 7.810 0.637 RESID 71 (D): N 120.210 120.210 118.272 1.938 RESID 71 (D): HA 4.545 4.545 4.487 0.058 RESID 71 (D): C 176.385 176.385 176.674 -0.289 RESID 71 (D): CA 54.149 54.149 56.299 -2.150 RESID 71 (D): CB 40.756 40.756 41.300 -0.543 RESID 71 (D): H 8.308 8.308 7.639 0.669 RESID 72 (S): N 116.137 116.137 113.187 2.950 RESID 72 (S): HA 4.259 4.259 4.630 -0.371 RESID 72 (S): C 174.578 174.578 173.036 1.542 RESID 72 (S): CA 58.851 58.851 57.712 1.139 RESID 72 (S): CB 63.870 63.870 63.847 0.023 RESID 72 (S): H 7.954 7.954 7.836 0.118 RESID 73 (D): N 122.500 122.500 123.743 -1.243 RESID 73 (D): HA 4.534 4.534 4.669 -0.135 RESID 73 (D): C 176.903 176.903 176.151 0.752 RESID 73 (D): CA 54.442 54.442 54.806 -0.364 RESID 73 (D): CB 41.253 41.253 40.533 0.720 RESID 73 (D): H 8.384 8.384 8.800 -0.416 RESID 74 (K): N 123.374 123.374 120.428 2.946 RESID 74 (K): HA 4.099 4.099 4.249 -0.150 RESID 74 (K): C 177.606 177.606 178.482 -0.876 RESID 74 (K): CA 57.527 57.527 57.930 -0.403 RESID 74 (K): CB 32.115 32.115 32.818 -0.703 RESID 74 (K): H 8.338 8.338 7.921 0.417 RESID 75 (S): N 116.404 116.404 116.545 -0.141 RESID 75 (S): HA 4.190 4.190 4.294 -0.104 RESID 75 (S): C 176.030 176.030 176.650 -0.620 RESID 75 (S): CA 60.560 60.560 60.789 -0.229 RESID 75 (S): CB 62.971 62.971 62.925 0.046 RESID 75 (S): H 8.409 8.409 8.296 0.113 RESID 76 (L): N 123.753 123.753 123.235 0.518 RESID 76 (L): HA 4.121 4.121 4.133 -0.013 RESID 76 (L): C 178.263 178.263 177.799 0.464 RESID 76 (L): CA 56.665 56.665 57.088 -0.423 RESID 76 (L): CB 41.538 41.538 41.784 -0.246 RESID 76 (L): H 8.068 8.068 7.901 0.167 RESID 77 (H): N 120.235 120.235 118.528 1.707 RESID 77 (H): HA 4.372 4.372 4.184 0.188 RESID 77 (H): C 177.974 177.974 177.178 0.796 RESID 77 (H): CA 58.504 58.504 59.863 -1.359 RESID 77 (H): CB 30.124 30.124 29.528 0.596 RESID 77 (H): H 7.955 7.955 8.226 -0.271 RESID 78 (V): N 121.721 121.721 120.242 1.479 RESID 78 (V): HA 3.612 3.612 3.639 -0.027 RESID 78 (V): C 177.688 177.688 177.513 0.175 RESID 78 (V): CA 65.817 65.817 66.196 -0.379 RESID 78 (V): CB 31.729 31.729 31.901 -0.172 RESID 78 (V): H 7.953 7.953 7.638 0.315 RESID 79 (M): N 119.138 119.138 118.339 0.799 RESID 79 (M): HA 3.879 3.879 3.966 -0.087 RESID 79 (M): C 180.609 180.609 177.795 2.814 RESID 79 (M): CA 59.210 59.210 59.141 0.069 RESID 79 (M): CB 34.157 34.157 32.281 1.876 RESID 79 (M): H 8.132 8.132 7.723 0.409 RESID 80 (N): N 117.000 117.000 117.444 -0.444 RESID 80 (N): HA 4.161 4.161 4.495 -0.334 RESID 80 (N): C 178.212 178.212 177.056 1.156 RESID 80 (N): CA 56.827 56.827 56.788 0.039 RESID 80 (N): CB 38.920 38.920 37.785 1.135 RESID 80 (N): H 8.195 8.195 8.364 -0.169 RESID 81 (T): N 116.021 116.021 117.347 -1.326 RESID 81 (T): HA 3.975 3.975 4.005 -0.030 RESID 81 (T): C 175.237 175.237 176.537 -1.300 RESID 81 (T): CA 66.507 66.507 66.338 0.169 RESID 81 (T): CB 68.813 68.813 68.574 0.239 RESID 81 (T): H 7.952 7.952 7.916 0.036 RESID 82 (L): N 119.041 119.041 120.068 -1.027 RESID 82 (L): HA 4.040 4.040 4.108 -0.068 RESID 82 (L): C 177.541 177.541 178.135 -0.594 RESID 82 (L): CA 56.468 56.468 57.555 -1.087 RESID 82 (L): CB 42.247 42.247 41.843 0.404 RESID 82 (L): H 7.655 7.655 7.590 0.065 RESID 83 (I): N 118.063 118.063 115.782 2.281 RESID 83 (I): HA 3.805 3.805 3.927 -0.122 RESID 83 (I): C 176.681 176.681 178.294 -1.613 RESID 83 (I): CA 63.188 63.188 63.519 -0.331 RESID 83 (I): CB 37.939 37.939 38.552 -0.613 RESID 83 (I): H 7.455 7.455 7.202 0.253 RESID 84 (H): N 116.118 116.118 116.580 -0.462 RESID 84 (H): HA 4.568 4.568 4.418 0.150 RESID 84 (H): C 175.568 175.568 175.613 -0.045 RESID 84 (H): CA 58.425 58.425 59.225 -0.800 RESID 84 (H): CB 31.801 31.801 30.689 1.111 RESID 84 (H): H 7.168 7.168 8.724 -1.556 RESID 85 (D): N 122.411 122.411 119.843 2.568 RESID 85 (D): HA 4.546 4.546 4.718 -0.172 RESID 85 (D): C 175.527 175.527 176.838 -1.311 RESID 85 (D): CA 53.215 53.215 53.443 -0.228 RESID 85 (D): CB 40.936 40.936 40.735 0.201 RESID 85 (D): H 8.576 8.576 8.107 0.469 RESID 86 (Q): N 122.561 122.561 126.776 -4.215 RESID 86 (Q): HA 4.077 4.077 4.155 -0.078 RESID 86 (Q): C 178.518 178.518 178.160 0.358 RESID 86 (Q): CA 57.816 57.816 58.634 -0.818 RESID 86 (Q): CB 29.165 29.165 28.728 0.437 RESID 86 (Q): H 8.715 8.715 8.446 0.269 RESID 87 (E): N 121.616 121.616 120.264 1.352 RESID 87 (E): HA 4.042 4.042 3.693 0.349 RESID 87 (E): C 178.154 178.154 178.180 -0.026 RESID 87 (E): CA 59.051 59.051 59.637 -0.586 RESID 87 (E): CB 29.231 29.231 28.966 0.265 RESID 87 (E): H 8.073 8.073 7.846 0.227 RESID 88 (K): N 119.006 119.006 119.305 -0.299 RESID 88 (K): HA 3.754 3.754 4.044 -0.290 RESID 88 (K): C 177.129 177.129 178.588 -1.459 RESID 88 (K): CA 59.721 59.721 59.166 0.555 RESID 88 (K): CB 32.253 32.253 32.224 0.029 RESID 88 (K): H 7.525 7.525 8.328 -0.803 RESID 89 (A): N 121.945 121.945 121.495 0.450 RESID 89 (A): HA 3.734 3.734 4.044 -0.310 RESID 89 (A): C 177.545 177.545 178.959 -1.414 RESID 89 (A): CA 55.977 55.977 55.141 0.836 RESID 89 (A): CB 18.763 18.763 18.028 0.735 RESID 89 (A): H 8.472 8.472 8.069 0.403 RESID 90 (K): N 117.743 117.743 118.985 -1.242 RESID 90 (K): HA 4.015 4.015 2.602 1.413 RESID 90 (K): C 177.667 177.667 178.435 -0.768 RESID 90 (K): CA 58.703 58.703 58.656 0.047 RESID 90 (K): CB 32.779 32.779 31.375 1.404 RESID 90 (K): H 6.684 6.684 7.525 -0.841 RESID 91 (I): N 117.216 117.216 118.729 -1.513 RESID 91 (I): HA 3.414 3.414 3.607 -0.193 RESID 91 (I): C 178.422 178.422 178.015 0.407 RESID 91 (I): CA 64.094 64.094 65.373 -1.279 RESID 91 (I): CB 37.481 37.481 37.836 -0.355 RESID 91 (I): H 7.196 7.196 7.327 -0.131 RESID 92 (Y): N 122.201 122.201 120.643 1.558 RESID 92 (Y): HA 4.047 4.047 4.054 -0.007 RESID 92 (Y): C 177.726 177.726 177.536 0.190 RESID 92 (Y): CA 61.771 61.771 61.895 -0.124 RESID 92 (Y): CB 39.295 39.295 38.481 0.814 RESID 92 (Y): H 8.466 8.466 7.674 0.792 RESID 93 (M): N 117.420 117.420 119.678 -2.258 RESID 93 (M): HA 3.896 3.896 4.020 -0.124 RESID 93 (M): C 180.221 180.221 177.707 2.514 RESID 93 (M): CA 57.586 57.586 58.233 -0.647 RESID 93 (M): CB 30.854 30.854 32.221 -1.367 RESID 93 (M): H 8.269 8.269 8.798 -0.529 RESID 94 (L): N 125.183 125.183 120.561 4.622 RESID 94 (L): HA 3.826 3.826 3.897 -0.071 RESID 94 (L): C 177.787 177.787 178.174 -0.387 RESID 94 (L): CA 58.729 58.729 58.597 0.132 RESID 94 (L): CB 42.188 42.188 41.485 0.703 RESID 94 (L): H 8.733 8.733 8.253 0.480 RESID 95 (N): N 121.517 121.517 118.589 2.928 RESID 95 (N): HA 4.184 4.184 4.313 -0.129 RESID 95 (N): C 178.481 178.481 177.837 0.644 RESID 95 (N): CA 56.312 56.312 55.899 0.413 RESID 95 (N): H 8.951 8.951 8.162 0.789 RESID 96 (F): N 122.778 122.778 121.721 1.057 RESID 96 (F): HA 4.341 4.341 4.078 0.263 RESID 96 (F): C 177.925 177.925 176.697 1.228 RESID 96 (F): CA 62.427 62.427 62.110 0.317 RESID 96 (F): H 8.454 8.454 8.433 0.021 RESID 97 (T): N 117.115 117.115 116.447 0.668 RESID 97 (T): HA 3.369 3.369 3.807 -0.438 RESID 97 (T): C 176.185 176.185 176.797 -0.612 RESID 97 (T): CA 68.090 68.090 66.846 1.244 RESID 97 (T): CB 68.087 68.087 68.232 -0.145 RESID 97 (T): H 8.209 8.209 8.532 -0.323 RESID 98 (M): N 119.373 119.373 120.226 -0.853 RESID 98 (M): HA 4.360 4.360 4.276 0.084 RESID 98 (M): C 177.887 177.887 178.208 -0.321 RESID 98 (M): CA 58.143 58.143 57.120 1.023 RESID 98 (M): CB 31.948 31.948 30.946 1.002 RESID 98 (M): H 8.958 8.958 8.877 0.081 RESID 99 (S): N 114.517 114.517 116.112 -1.595 RESID 99 (S): HA 4.043 4.043 4.139 -0.096 RESID 99 (S): C 176.195 176.195 176.672 -0.477 RESID 99 (S): CA 62.481 62.481 61.876 0.605 RESID 99 (S): CB 62.692 62.692 62.822 -0.130 RESID 99 (S): H 7.708 7.708 7.987 -0.279 RESID 100 (L): N 125.126 125.126 123.373 1.753 RESID 100 (L): HA 3.913 3.913 4.021 -0.108 RESID 100 (L): C 177.327 177.327 178.183 -0.856 RESID 100 (L): CA 58.005 58.005 57.393 0.612 RESID 100 (L): CB 41.841 41.841 41.583 0.258 RESID 100 (L): H 7.277 7.277 7.475 -0.198 RESID 101 (Y): N 120.940 120.940 119.771 1.169 RESID 101 (Y): HA 4.143 4.143 4.204 -0.061 RESID 101 (Y): C 176.784 176.784 177.393 -0.609 RESID 101 (Y): CA 61.543 61.543 60.349 1.194 RESID 101 (Y): CB 40.909 40.909 38.244 2.665 RESID 101 (Y): H 8.858 8.858 8.669 0.189 RESID 102 (N): N 119.067 119.067 117.616 1.451 RESID 102 (N): HA 4.116 4.116 4.067 0.049 RESID 102 (N): C 178.713 178.713 177.214 1.499 RESID 102 (N): CA 55.734 55.734 55.967 -0.233 RESID 102 (N): H 8.700 8.700 8.855 -0.155 RESID 103 (E): N 119.558 119.558 120.227 -0.669 RESID 103 (E): HA 3.944 3.944 3.927 0.017 RESID 103 (E): C 179.012 179.012 178.852 0.160 RESID 103 (E): CA 59.506 59.506 59.667 -0.161 RESID 103 (E): CB 29.349 29.349 29.549 -0.200 RESID 103 (E): H 7.599 7.599 8.022 -0.423 RESID 104 (K): N 120.218 120.218 118.565 1.653 RESID 104 (K): HA 4.051 4.051 4.018 0.033 RESID 104 (K): C 178.477 178.477 178.990 -0.513 RESID 104 (K): CA 56.534 56.534 58.656 -2.122 RESID 104 (K): CB 29.108 29.108 32.298 -3.190 RESID 104 (K): H 8.311 8.311 7.615 0.696 RESID 105 (L): N 122.110 122.110 119.475 2.635 RESID 105 (L): HA 3.774 3.774 3.863 -0.089 RESID 105 (L): C 180.224 180.224 178.597 1.627 RESID 105 (L): CA 58.148 58.148 57.731 0.417 RESID 105 (L): CB 42.394 42.394 41.181 1.213 RESID 105 (L): H 8.604 8.604 7.920 0.684 RESID 106 (K): N 119.031 119.031 119.518 -0.487 RESID 106 (K): HA 4.035 4.035 3.787 0.248 RESID 106 (K): C 178.496 178.496 178.929 -0.433 RESID 106 (K): CA 59.820 59.820 59.487 0.333 RESID 106 (K): CB 31.956 31.956 32.115 -0.159 RESID 106 (K): H 7.339 7.339 7.936 -0.597 RESID 107 (Q): N 121.417 121.417 117.773 3.644 RESID 107 (Q): HA 3.744 3.744 3.811 -0.067 RESID 107 (Q): C 178.103 178.103 178.862 -0.759 RESID 107 (Q): CA 58.582 58.582 58.243 0.339 RESID 107 (Q): CB 26.969 26.969 28.378 -1.409 RESID 107 (Q): H 7.590 7.590 7.435 0.155 RESID 108 (L): N 120.629 120.629 119.256 1.373 RESID 108 (L): HA 3.806 3.806 4.439 -0.633 RESID 108 (L): C 178.978 178.978 178.204 0.774 RESID 108 (L): CA 58.306 58.306 57.583 0.723 RESID 108 (L): CB 42.112 42.112 41.809 0.303 RESID 108 (L): H 8.450 8.450 7.576 0.874 RESID 109 (K): N 119.584 119.584 117.371 2.213 RESID 109 (K): HA 4.166 4.166 4.089 0.077 RESID 109 (K): C 177.859 177.859 177.099 0.760 RESID 109 (K): CA 58.746 58.746 58.693 0.053 RESID 109 (K): CB 32.637 32.637 32.753 -0.116 RESID 109 (K): H 7.295 7.295 7.662 -0.367 RESID 110 (D): N 116.950 116.950 113.298 3.652 RESID 110 (D): HA 4.604 4.604 4.966 -0.362 RESID 110 (D): C 177.157 177.157 174.984 2.173 RESID 110 (D): CA 55.768 55.768 54.375 1.393 RESID 110 (D): CB 42.724 42.724 43.375 -0.651 RESID 110 (D): H 7.807 7.807 7.728 0.079 RESID 111 (G): N 114.046 114.046 110.125 3.921 RESID 111 (G): CA 41.845 41.845 44.225 -2.380 RESID 111 (G): H 8.554 8.554 7.376 1.178 RESID 112 (P): HA 4.552 4.552 4.077 0.475 RESID 112 (P): C 174.967 174.967 175.715 -0.748 RESID 112 (P): CA 61.222 61.222 62.665 -1.443 RESID 112 (P): CB 35.056 35.056 32.170 2.886 RESID 113 (W): N 123.139 123.139 124.066 -0.927 RESID 113 (W): HA 4.650 4.650 4.824 -0.174 RESID 113 (W): C 174.604 174.604 175.281 -0.677 RESID 113 (W): CA 58.154 58.154 56.740 1.414 RESID 113 (W): CB 27.048 27.048 31.628 -4.580 RESID 113 (W): H 8.671 8.671 8.610 0.061 RESID 114 (D): N 121.440 121.440 117.950 3.490 RESID 114 (D): HA 4.930 4.930 4.765 0.165 RESID 114 (D): C 176.979 176.979 176.174 0.805 RESID 114 (D): CA 52.223 52.223 52.873 -0.650 RESID 114 (D): CB 43.192 43.192 41.968 1.224 RESID 114 (D): H 6.950 6.950 8.028 -1.078 RESID 115 (V): N 118.386 118.386 119.886 -1.500 RESID 115 (V): HA 3.825 3.825 3.690 0.135 RESID 115 (V): C 177.760 177.760 178.030 -0.270 RESID 115 (V): CA 65.611 65.611 66.253 -0.642 RESID 115 (V): CB 31.657 31.657 32.077 -0.420 RESID 115 (V): H 8.181 8.181 8.333 -0.152 RESID 116 (M): N 120.354 120.354 118.283 2.071 RESID 116 (M): HA 4.284 4.284 4.150 0.134 RESID 116 (M): C 179.336 179.336 178.545 0.791 RESID 116 (M): CA 57.392 57.392 59.191 -1.799 RESID 116 (M): CB 30.450 30.450 32.055 -1.605 RESID 116 (M): H 7.661 7.661 8.005 -0.344 RESID 117 (L): N 125.774 125.774 121.210 4.564 RESID 117 (L): HA 4.129 4.129 3.979 0.150 RESID 117 (L): C 178.399 178.399 177.934 0.465 RESID 117 (L): CA 58.353 58.353 58.670 -0.317 RESID 117 (L): CB 40.392 40.392 41.544 -1.152 RESID 117 (L): H 8.179 8.179 9.248 -1.069 RESID 118 (K): N 118.471 118.471 119.477 -1.006 RESID 118 (K): HA 3.824 3.824 3.936 -0.112 RESID 118 (K): C 178.259 178.259 179.109 -0.850 RESID 118 (K): CA 60.497 60.497 60.222 0.275 RESID 118 (K): CB 32.355 32.355 32.530 -0.175 RESID 118 (K): H 7.359 7.359 7.783 -0.424 RESID 119 (R): N 117.838 117.838 118.792 -0.954 RESID 119 (R): HA 4.158 4.158 4.340 -0.182 RESID 119 (R): C 180.132 180.132 179.060 1.072 RESID 119 (R): CA 59.535 59.535 59.402 0.133 RESID 119 (R): CB 29.994 29.994 30.332 -0.338 RESID 119 (R): H 8.316 8.316 8.584 -0.268 RESID 120 (S): N 117.258 117.258 115.997 1.261 RESID 120 (S): HA 4.374 4.374 4.337 0.037 RESID 120 (S): C 176.034 176.034 176.656 -0.622 RESID 120 (S): CA 62.728 62.728 61.510 1.218 RESID 120 (S): CB 63.050 63.050 62.822 0.229 RESID 120 (S): H 8.598 8.598 8.669 -0.071 RESID 121 (L): N 125.307 125.307 121.581 3.726 RESID 121 (L): HA 4.192 4.192 4.119 0.073 RESID 121 (L): C 179.621 179.621 178.659 0.962 RESID 121 (L): CA 58.894 58.894 58.088 0.806 RESID 121 (L): CB 41.188 41.188 41.572 -0.384 RESID 121 (L): H 8.250 8.250 8.178 0.072 RESID 122 (W): N 120.444 120.444 119.378 1.066 RESID 122 (W): HA 4.368 4.368 4.355 0.013 RESID 122 (W): C 176.943 176.943 178.661 -1.718 RESID 122 (W): CA 61.452 61.452 61.334 0.118 RESID 122 (W): CB 29.823 29.823 29.137 0.686 RESID 122 (W): H 7.873 7.873 7.607 0.266 RESID 123 (C): N 120.188 120.188 119.228 0.960 RESID 123 (C): HA 4.264 4.264 4.285 -0.021 RESID 123 (C): C 176.875 176.875 176.944 -0.069 RESID 123 (C): CA 60.573 60.573 62.066 -1.493 RESID 123 (C): CB 25.642 25.642 27.102 -1.460 RESID 123 (C): H 8.271 8.271 8.029 0.242 RESID 124 (C): N 116.760 116.760 119.567 -2.807 RESID 124 (C): HA 3.880 3.880 4.098 -0.218 RESID 124 (C): C 175.810 175.810 177.246 -1.436 RESID 124 (C): CA 65.646 65.646 64.548 1.098 RESID 124 (C): CB 28.069 28.069 27.121 0.948 RESID 124 (C): H 8.208 8.208 7.952 0.256 RESID 125 (I): N 121.167 121.167 121.339 -0.172 RESID 125 (I): HA 3.580 3.580 3.807 -0.227 RESID 125 (I): C 179.302 179.302 177.664 1.638 RESID 125 (I): CA 67.663 67.663 66.030 1.633 RESID 125 (I): CB 37.988 37.988 37.525 0.463 RESID 125 (I): H 8.073 8.073 8.303 -0.230 RESID 126 (D): N 124.812 124.812 120.244 4.568 RESID 126 (D): HA 4.622 4.622 4.542 0.080 RESID 126 (D): C 178.091 178.091 179.090 -0.999 RESID 126 (D): CA 58.885 58.885 57.508 1.377 RESID 126 (D): CB 40.408 40.408 40.366 0.042 RESID 126 (D): H 8.778 8.778 7.798 0.980 RESID 127 (L): N 122.531 122.531 120.012 2.519 RESID 127 (L): HA 3.841 3.841 3.845 -0.004 RESID 127 (L): C 179.582 179.582 178.932 0.650 RESID 127 (L): CA 58.632 58.632 57.877 0.755 RESID 127 (L): CB 42.680 42.680 41.542 1.138 RESID 127 (L): H 8.888 8.888 7.413 1.475 RESID 128 (I): N 121.311 121.311 118.974 2.337 RESID 128 (I): HA 3.938 3.938 3.685 0.253 RESID 128 (I): C 176.725 176.725 178.297 -1.572 RESID 128 (I): CA 60.922 60.922 65.259 -4.337 RESID 128 (I): CB 38.971 38.971 37.162 1.809 RESID 128 (I): H 7.469 7.469 7.728 -0.259 RESID 129 (N): N 122.727 122.727 118.315 4.412 RESID 129 (N): HA 4.582 4.582 4.327 0.255 RESID 129 (N): C 177.132 177.132 177.194 -0.062 RESID 129 (N): CA 52.982 52.982 56.792 -3.810 RESID 129 (N): CB 38.792 38.792 38.418 0.374 RESID 129 (N): H 8.173 8.173 8.135 0.038 RESID 130 (I): N 120.527 120.527 121.571 -1.044 RESID 130 (I): HA 4.305 4.305 2.220 2.085 RESID 130 (I): C 175.796 175.796 177.280 -1.484 RESID 130 (I): CA 61.246 61.246 64.074 -2.828 RESID 130 (I): CB 38.797 38.797 37.295 1.502 RESID 130 (I): H 8.096 8.096 7.503 0.593 RESID 131 (D): N 122.165 122.165 121.926 0.239 RESID 131 (D): HA 4.416 4.416 3.967 0.449 RESID 131 (D): C 176.750 176.750 178.456 -1.706 RESID 131 (D): CA 55.955 55.955 57.773 -1.818 RESID 131 (D): CB 41.117 41.117 40.676 0.441 RESID 131 (D): H 8.157 8.157 7.786 0.371 RESID 132 (K): N 119.537 119.537 118.102 1.435 RESID 132 (K): HA 4.373 4.373 3.907 0.466 RESID 132 (K): C 176.405 176.405 178.173 -1.768 RESID 132 (K): CA 55.699 55.699 59.099 -3.401 RESID 132 (K): CB 32.822 32.822 32.122 0.700 RESID 132 (K): H 8.023 8.023 7.712 0.311 RESID 133 (L): N 120.242 120.242 120.057 0.185 RESID 133 (L): HA 4.158 4.158 4.243 -0.085 RESID 133 (L): C 178.449 178.449 179.726 -1.277 RESID 133 (L): CA 57.538 57.538 58.093 -0.555 RESID 133 (L): CB 41.572 41.572 42.698 -1.126 RESID 133 (L): H 8.024 8.024 7.568 0.456 RESID 134 (Q): N 117.985 117.985 117.717 0.268 RESID 134 (Q): HA 4.018 4.018 3.832 0.186 RESID 134 (Q): C 179.500 179.500 176.914 2.586 RESID 134 (Q): CA 58.175 58.175 57.882 0.293 RESID 134 (Q): CB 29.102 29.102 28.217 0.885 RESID 134 (Q): H 8.536 8.536 8.079 0.457 RESID 135 (W): N 115.550 115.550 115.817 -0.267 RESID 135 (W): HA 4.991 4.991 4.906 0.085 RESID 135 (W): C 175.170 175.170 175.328 -0.158 RESID 135 (W): CA 59.426 59.426 55.928 3.498 RESID 135 (W): CB 26.894 26.894 28.183 -1.289 RESID 135 (W): H 7.727 7.727 7.273 0.454 RESID 136 (K): N 119.841 119.841 120.402 -0.561 RESID 136 (K): HA 3.830 3.830 4.046 -0.216 RESID 136 (K): C 178.330 178.330 178.807 -0.477 RESID 136 (K): CA 60.194 60.194 60.136 0.058 RESID 136 (K): CB 32.902 32.902 32.459 0.443 RESID 136 (K): H 6.580 6.580 7.691 -1.111 RESID 137 (E): N 115.250 115.250 116.037 -0.787 RESID 137 (E): HA 4.177 4.177 4.145 0.032 RESID 137 (E): C 176.698 176.698 177.091 -0.393 RESID 137 (E): CA 57.766 57.766 58.364 -0.598 RESID 137 (E): CB 29.221 29.221 29.357 -0.136 RESID 137 (E): H 8.549 8.549 8.765 -0.216 RESID 138 (N): N 116.578 116.578 115.591 0.987 RESID 138 (N): HA 4.943 4.943 4.734 0.209 RESID 138 (N): C 173.448 173.448 174.250 -0.802 RESID 138 (N): CA 52.681 52.681 53.504 -0.823 RESID 138 (N): CB 40.833 40.833 39.512 1.321 RESID 138 (N): H 8.337 8.337 7.666 0.671 RESID 139 (I): N 120.835 120.835 120.375 0.460 RESID 139 (I): HA 4.339 4.339 4.284 0.055 RESID 139 (I): C 175.219 175.219 175.243 -0.024 RESID 139 (I): CA 60.867 60.867 60.721 0.146 RESID 139 (I): CB 40.270 40.270 39.789 0.481 RESID 139 (I): H 7.138 7.138 7.275 -0.137 RESID 140 (M): N 123.319 123.319 122.395 0.924 RESID 140 (M): HA 4.324 4.324 4.502 -0.178 RESID 140 (M): C 177.931 177.931 177.367 0.564 RESID 140 (M): CA 58.511 58.511 55.183 3.328 RESID 140 (M): CB 65.156 65.156 64.211 0.945 RESID 140 (M): H 8.714 8.714 8.351 0.363 RESID 141 (L): N 120.610 120.610 123.988 -3.378 RESID 141 (L): HA 4.047 4.047 4.021 0.026 RESID 141 (L): C 177.281 177.281 179.050 -1.769 RESID 141 (L): CA 58.362 58.362 58.360 0.002 RESID 141 (L): H 8.333 8.333 8.884 -0.551 RESID 142 (D): N 121.268 121.268 120.883 0.385 RESID 142 (D): HA 4.415 4.415 4.546 -0.131 RESID 142 (D): C 175.916 175.916 178.153 -2.237 RESID 142 (D): CA 54.678 54.678 57.943 -3.265 RESID 142 (D): CB 68.329 68.329 68.672 -0.343 RESID 142 (D): H 8.199 8.199 8.360 -0.161 RESID 143 (L): N 120.218 120.218 121.956 -1.738 RESID 143 (L): HA 4.108 4.108 4.202 -0.094 RESID 143 (L): C 176.205 176.205 178.978 -2.773 RESID 143 (L): CA 57.314 57.314 58.271 -0.957 RESID 143 (L): CB 39.700 39.700 41.589 -1.889 RESID 143 (L): H 7.858 7.858 8.075 -0.217 RESID 144 (I): N 121.582 121.582 125.867 -4.285 RESID 144 (I): HA 4.083 4.083 3.831 0.252 RESID 144 (I): C 177.130 177.130 177.843 -0.713 RESID 144 (I): CA 60.697 60.697 66.022 -5.325 RESID 144 (I): CB 38.565 38.565 37.307 1.258 RESID 144 (I): H 7.948 7.948 8.126 -0.178 RESID 145 (E): N 120.974 120.974 122.469 -1.495 RESID 145 (E): HA 4.049 4.049 4.183 -0.134 RESID 145 (E): C 179.664 179.664 178.717 0.947 RESID 145 (E): CA 59.673 59.673 59.555 0.118 RESID 145 (E): CB 29.521 29.521 29.513 0.008 RESID 145 (E): H 7.869 7.869 7.891 -0.022 RESID 146 (Q): N 118.520 118.520 120.218 -1.698 RESID 146 (Q): HA 4.034 4.034 4.065 -0.031 RESID 146 (Q): C 178.820 178.820 177.606 1.214 RESID 146 (Q): CA 58.720 58.720 58.855 -0.135 RESID 146 (Q): CB 29.312 29.312 28.440 0.872 RESID 146 (Q): H 8.407 8.407 7.450 0.957 RESID 147 (G): N 108.998 108.998 109.386 -0.388 RESID 147 (G): HA 3.471 3.471 3.821 -0.350 RESID 147 (G): C 175.794 175.794 176.850 -1.056 RESID 147 (G): CA 47.525 47.525 48.114 -0.588 RESID 147 (G): CB 41.801 41.801 41.522 0.279 RESID 147 (G): H 8.059 8.059 7.643 0.416 RESID 148 (D): N 124.022 124.022 118.774 5.248 RESID 148 (D): HA 4.342 4.342 4.143 0.199 RESID 148 (D): C 175.607 175.607 178.530 -2.923 RESID 148 (D): CA 57.252 57.252 57.456 -0.204 RESID 148 (D): CB 39.918 39.918 40.391 -0.473 RESID 148 (D): H 8.522 8.522 8.578 -0.056 RESID 149 (E): N 121.333 121.333 119.949 1.384 RESID 149 (E): HA 4.008 4.008 3.962 0.046 RESID 149 (E): C 175.652 175.652 178.764 -3.112 RESID 149 (E): CA 59.394 59.394 59.618 -0.224 RESID 149 (E): CB 32.048 32.048 32.260 -0.212 RESID 149 (E): H 7.768 7.768 8.093 -0.325 RESID 150 (L): N 120.820 120.820 119.268 1.552 RESID 150 (L): HA 3.718 3.718 4.025 -0.307 RESID 150 (L): C 179.476 179.476 179.402 0.074 RESID 150 (L): CA 57.656 57.656 57.906 -0.250 RESID 150 (L): CB 28.936 28.936 29.680 -0.744 RESID 150 (L): H 8.113 8.113 7.316 0.797 RESID 151 (Q): N 118.698 118.698 119.682 -0.984 RESID 151 (Q): HA 3.990 3.990 3.601 0.389 RESID 151 (Q): C 178.418 178.418 177.944 0.474 RESID 151 (Q): CA 58.570 58.570 59.532 -0.962 RESID 151 (Q): CB 38.409 38.409 37.439 0.970 RESID 151 (Q): H 8.282 8.282 7.663 0.619 RESID 152 (E): N 120.750 120.750 120.003 0.747 RESID 152 (E): HA 4.035 4.035 3.969 0.066 RESID 152 (E): C 178.916 178.916 178.952 -0.036 RESID 152 (E): CA 59.223 59.223 59.335 -0.112 RESID 152 (E): CB 29.322 29.322 29.154 0.168 RESID 152 (E): H 7.499 7.499 8.241 -0.742 RESID 153 (V): N 120.317 120.317 120.539 -0.222 RESID 153 (V): HA 3.695 3.695 3.812 -0.117 RESID 153 (V): C 178.846 178.846 178.275 0.571 RESID 153 (V): CA 65.832 65.832 66.809 -0.977 RESID 153 (V): CB 31.921 31.921 31.737 0.184 RESID 153 (V): H 7.763 7.763 8.407 -0.644 RESID 154 (L): N 121.374 121.374 119.470 1.904 RESID 154 (L): HA 3.917 3.917 3.969 -0.052 RESID 154 (L): C 178.836 178.836 178.305 0.531 RESID 154 (L): CA 57.439 57.439 59.109 -1.670 RESID 154 (L): CB 41.797 41.797 41.532 0.265 RESID 154 (L): H 7.731 7.731 7.945 -0.214 RESID 155 (A): N 121.695 121.695 123.925 -2.230 RESID 155 (A): HA 4.145 4.145 3.828 0.317 RESID 155 (A): C 179.502 179.502 179.897 -0.395 RESID 155 (A): CA 54.175 54.175 55.352 -1.177 RESID 155 (A): CB 18.499 18.499 18.691 -0.192 RESID 155 (A): H 7.896 7.896 7.791 0.105 RESID 156 (M): N 117.652 117.652 118.790 -1.138 RESID 156 (M): HA 4.228 4.228 3.895 0.333 RESID 156 (M): C 177.366 177.366 178.206 -0.840 RESID 156 (M): CA 57.306 57.306 59.245 -1.939 RESID 156 (M): CB 32.373 32.373 32.537 -0.164 RESID 156 (M): H 7.778 7.778 8.371 -0.593 RESID 157 (N): N 117.853 117.853 117.608 0.245 RESID 157 (N): HA 4.588 4.588 4.240 0.348 RESID 157 (N): C 175.211 175.211 177.571 -2.360 RESID 157 (N): CA 54.068 54.068 57.434 -3.366 RESID 157 (N): CB 39.125 39.125 38.394 0.731 RESID 157 (N): H 8.009 8.009 8.329 -0.320 RESID 158 (N): N 117.684 117.684 116.940 0.744 RESID 158 (N): HA 4.612 4.612 4.367 0.245 RESID 158 (N): C 174.669 174.669 177.428 -2.759 RESID 158 (N): CA 53.554 53.554 56.243 -2.689 RESID 158 (N): CB 39.343 39.343 37.957 1.386 RESID 158 (N): H 7.951 7.951 8.643 -0.692 RESID 159 (N): N 119.399 119.399 116.626 2.773 RESID 159 (N): HA 4.583 4.583 4.438 0.145 RESID 159 (N): C 175.563 175.563 177.593 -2.030 RESID 159 (N): CA 53.901 53.901 56.516 -2.615 RESID 159 (N): CB 38.425 38.425 37.980 0.445 RESID 159 (N): H 8.319 8.319 7.528 0.791 RESID 160 (S): N 115.453 115.453 117.154 -1.701 RESID 160 (S): HA 4.324 4.324 4.058 0.266 RESID 160 (S): C 174.952 174.952 176.983 -2.031 RESID 160 (S): CA 58.851 58.851 61.227 -2.376 RESID 160 (S): CB 63.704 63.704 62.871 0.833 RESID 160 (S): H 8.297 8.297 7.418 0.879 RESID 161 (G): N 110.851 110.851 106.467 4.384 RESID 161 (G): HA 4.146 4.146 4.058 0.088 RESID 161 (G): C 173.974 173.974 177.695 -3.721 RESID 161 (G): CA 45.348 45.348 48.034 -2.686 RESID 161 (G): CB 42.245 42.245 41.719 0.526 RESID 161 (G): H 8.328 8.328 8.042 0.286 RESID 162 (E): N 120.859 120.859 118.204 2.655 RESID 162 (E): HA 4.211 4.211 4.187 0.024 RESID 162 (E): C 177.522 177.522 177.347 0.175 RESID 162 (E): CA 56.065 56.065 58.894 -2.829 RESID 162 (E): CB 29.852 29.852 28.845 1.007 RESID 162 (E): H 8.244 8.244 7.942 0.302 RESID 163 (L): N 124.226 124.226 118.014 6.212 RESID 163 (L): HA 3.889 3.889 4.271 -0.382 RESID 163 (L): C 178.043 178.043 177.041 1.002 RESID 163 (L): CA 57.163 57.163 54.746 2.417 RESID 163 (L): CB 41.840 41.840 42.245 -0.405 RESID 163 (L): H 8.337 8.337 7.699 0.638 RESID 164 (D): N 116.994 116.994 119.066 -2.072 RESID 164 (D): HA 4.327 4.327 4.273 0.054 RESID 164 (D): C 176.423 176.423 176.822 -0.399 RESID 164 (D): CA 55.427 55.427 54.681 0.746 RESID 164 (D): H 8.188 8.188 7.861 0.327 RESID 165 (D): N 118.967 118.967 118.557 0.410 RESID 165 (D): HA 4.443 4.443 4.502 -0.059 RESID 165 (D): C 175.654 175.654 176.287 -0.633 RESID 165 (D): CA 54.707 54.707 54.974 -0.267 RESID 165 (D): CB 40.973 40.973 41.148 -0.175 RESID 165 (D): H 7.701 7.701 7.830 -0.129 RESID 166 (I): N 122.002 122.002 119.822 2.180 RESID 166 (I): HA 4.049 4.049 3.843 0.206 RESID 166 (I): C 175.180 175.180 174.978 0.202 RESID 166 (I): CA 60.396 60.396 59.549 0.847 RESID 166 (I): CB 39.185 39.185 36.897 2.288 RESID 166 (I): H 7.388 7.388 7.372 0.016 N HA C CA CB H RESID 3 (S): 1.482 -0.086 -0.154 -0.639 -0.151 -0.456 RESID 4 (N): 3.169 -0.145 -0.772 -0.099 0.476 0.183 RESID 5 (A): -0.921 -0.256 -0.263 0.784 -0.478 1.173 RESID 6 (A): -3.417 -0.191 1.066 0.257 -0.173 0.441 RESID 7 (R): 1.916 -0.222 0.888 -0.379 -0.812 -0.467 RESID 8 (V): 4.311 -0.520 -0.491 1.149 0.293 -0.131 RESID 9 (V): -0.752 -0.325 -0.331 1.034 0.777 0.517 RESID 10 (A): 1.096 -0.112 -2.597 -0.042 -0.505 -0.781 RESID 11 (T): 1.263 -0.110 -0.865 -0.957 -0.325 -0.454 RESID 12 (A): 1.221 -0.095 0.126 0.728 0.585 0.466 RESID 13 (K): -0.393 -0.035 1.831 -0.635 -0.027 0.334 RESID 14 (D): 2.435 -0.029 1.049 0.641 -0.301 0.129 RESID 15 (F): 1.861 0.063 0.483 0.908 -1.503 0.469 RESID 16 (D): 1.968 -0.512 0.689 0.798 0.777 0.435 RESID 17 (K): -1.262 -0.094 0.605 0.021 -0.071 0.252 RESID 18 (V): -7.380 0.417 0.317 -1.579 -0.540 -0.224 RESID 19 (G): 1.001 ----- 0.356 0.268 ----- 0.024 RESID 20 (L): 3.570 0.321 0.035 -0.838 -0.806 -0.474 RESID 21 (G): -1.982 ----- 0.141 -0.154 ----- -0.721 RESID 22 (I): -1.142 0.156 -1.711 -3.206 -1.433 0.494 RESID 23 (I): 0.828 -0.166 -0.325 2.050 0.321 -1.342 RESID 24 (G): -4.650 ----- -0.740 0.887 ----- -0.347 RESID 25 (Y): 0.137 -0.047 -1.159 0.170 0.173 -0.343 RESID 26 (Y): 0.143 -0.078 0.669 1.970 -0.710 0.092 RESID 27 (L): -0.972 0.451 0.067 0.236 1.498 0.454 RESID 28 (Q): 1.143 -0.163 -1.013 1.685 0.432 -0.257 RESID 29 (L): 0.862 -0.147 1.677 0.864 0.648 0.702 RESID 30 (Y): -0.403 0.251 -1.348 -0.692 1.621 0.085 RESID 31 (A): 0.316 -0.093 -0.099 0.586 -0.151 0.549 RESID 32 (V): -2.256 -0.078 -0.888 0.619 -0.319 0.479 RESID 33 (E): -0.583 -0.162 1.156 0.239 -0.798 -0.198 RESID 34 (L): -1.156 -0.189 0.776 -0.240 0.424 0.415 RESID 35 (I): 0.816 -0.031 -0.153 0.026 1.005 0.211 RESID 36 (L): -3.512 -0.053 -0.073 -1.316 -1.157 0.777 RESID 37 (S): 2.783 -0.085 -0.607 0.492 -0.036 -0.454 RESID 38 (E): 0.803 0.071 -0.257 -0.980 -0.061 -0.348 RESID 39 (E): 2.717 -0.110 0.832 -0.155 0.212 0.015 RESID 40 (D): -0.237 -0.062 -0.610 -0.743 -1.027 0.411 RESID 41 (R): -2.131 -0.178 0.800 -0.425 -1.854 -1.038 RESID 42 (S): 1.976 -0.309 0.409 0.946 0.292 0.149 RESID 43 (Q): -1.628 0.027 1.166 -0.948 -0.859 0.079 RESID 44 (E): 1.009 -0.101 0.926 0.801 -0.447 0.931 RESID 45 (M): 2.518 0.241 -0.560 -1.796 -0.031 -0.200 RESID 46 (T): 3.721 -0.281 0.066 0.520 -0.535 -0.326 RESID 47 (A): 0.781 -0.074 0.454 0.403 -0.742 0.356 RESID 48 (L): 1.403 0.136 -0.431 0.261 -0.442 -0.167 RESID 49 (A): 0.555 -0.034 -0.585 0.660 -0.987 0.251 RESID 50 (T): -1.061 -0.141 -0.454 -0.676 0.604 0.389 RESID 51 (E): 0.867 0.181 1.179 0.252 -0.045 0.228 RESID 52 (L): 2.245 -0.107 -0.111 0.202 0.255 1.127 RESID 53 (L): 0.132 0.156 0.953 0.424 0.300 0.776 RESID 54 (D): 1.140 -0.078 0.361 0.056 0.152 0.126 RESID 55 (T): 2.887 -0.154 0.348 -0.201 -0.123 0.787 RESID 56 (I): 2.634 -0.077 0.064 -0.662 0.844 0.471 RESID 57 (E): -0.107 0.085 0.562 -0.488 -0.521 -0.193 RESID 58 (A): 0.101 -0.073 0.441 0.131 -0.421 -0.182 RESID 59 (F): 2.346 0.074 0.003 -0.191 -0.171 -0.599 RESID 60 (K): -1.983 -0.145 1.344 0.746 -0.033 -0.700 RESID 61 (K): 0.739 -0.040 -0.277 -0.493 0.340 -0.059 RESID 62 (E): 5.334 -0.098 0.958 0.219 -0.314 0.447 RESID 63 (I): 1.015 -0.502 0.884 1.140 -2.471 0.447 RESID 64 (G): -1.525 ----- 0.221 -1.116 ----- -0.593 RESID 65 (G): 1.353 ----- -0.659 0.335 ----- -0.404 RESID 66 (E): 2.222 0.022 0.127 -1.594 0.333 -0.608 RESID 67 (S): 5.789 -0.336 -1.085 -0.302 -0.803 0.074 RESID 68 (E): -1.298 0.033 -1.753 -2.189 0.768 -0.640 RESID 69 (A): 2.872 -0.081 -0.707 -2.086 1.171 -0.234 RESID 70 (E): 3.736 0.143 1.880 -1.693 0.441 0.637 RESID 71 (D): 1.938 0.058 -0.289 -2.150 -0.543 0.669 RESID 72 (S): 2.950 -0.371 1.542 1.139 0.023 0.118 RESID 73 (D): -1.243 -0.135 0.752 -0.364 0.720 -0.416 RESID 74 (K): 2.946 -0.150 -0.876 -0.403 -0.703 0.417 RESID 75 (S): -0.141 -0.104 -0.620 -0.229 0.046 0.113 RESID 76 (L): 0.518 -0.013 0.464 -0.423 -0.246 0.167 RESID 77 (H): 1.707 0.188 0.796 -1.359 0.596 -0.271 RESID 78 (V): 1.479 -0.027 0.175 -0.379 -0.172 0.315 RESID 79 (M): 0.799 -0.087 2.814 0.069 1.876 0.409 RESID 80 (N): -0.444 -0.334 1.156 0.039 1.135 -0.169 RESID 81 (T): -1.326 -0.030 -1.300 0.169 0.239 0.036 RESID 82 (L): -1.027 -0.068 -0.594 -1.087 0.404 0.065 RESID 83 (I): 2.281 -0.122 -1.613 -0.331 -0.613 0.253 RESID 84 (H): -0.462 0.150 -0.045 -0.800 1.111 -1.556 RESID 85 (D): 2.568 -0.172 -1.311 -0.228 0.201 0.469 RESID 86 (Q): -4.215 -0.078 0.358 -0.818 0.437 0.269 RESID 87 (E): 1.352 0.349 -0.026 -0.586 0.265 0.227 RESID 88 (K): -0.299 -0.290 -1.459 0.555 0.029 -0.803 RESID 89 (A): 0.450 -0.310 -1.414 0.836 0.735 0.403 RESID 90 (K): -1.242 1.413 -0.768 0.047 1.404 -0.841 RESID 91 (I): -1.513 -0.193 0.407 -1.279 -0.355 -0.131 RESID 92 (Y): 1.558 -0.007 0.190 -0.124 0.814 0.792 RESID 93 (M): -2.258 -0.124 2.514 -0.647 -1.367 -0.529 RESID 94 (L): 4.622 -0.071 -0.387 0.132 0.703 0.480 RESID 95 (N): 2.928 -0.129 0.644 0.413 ----- 0.789 RESID 96 (F): 1.057 0.263 1.228 0.317 ----- 0.021 RESID 97 (T): 0.668 -0.438 -0.612 1.244 -0.145 -0.323 RESID 98 (M): -0.853 0.084 -0.321 1.023 1.002 0.081 RESID 99 (S): -1.595 -0.096 -0.477 0.605 -0.130 -0.279 RESID 100 (L): 1.753 -0.108 -0.856 0.612 0.258 -0.198 RESID 101 (Y): 1.169 -0.061 -0.609 1.194 2.665 0.189 RESID 102 (N): 1.451 0.049 1.499 -0.233 ----- -0.155 RESID 103 (E): -0.669 0.017 0.160 -0.161 -0.200 -0.423 RESID 104 (K): 1.653 0.033 -0.513 -2.122 -3.190 0.696 RESID 105 (L): 2.635 -0.089 1.627 0.417 1.213 0.684 RESID 106 (K): -0.487 0.248 -0.433 0.333 -0.159 -0.597 RESID 107 (Q): 3.644 -0.067 -0.759 0.339 -1.409 0.155 RESID 108 (L): 1.373 -0.633 0.774 0.723 0.303 0.874 RESID 109 (K): 2.213 0.077 0.760 0.053 -0.116 -0.367 RESID 110 (D): 3.652 -0.362 2.173 1.393 -0.651 0.079 RESID 111 (G): 3.921 ----- ----- -2.380 ----- 1.178 RESID 112 (P): ----- 0.475 -0.748 -1.443 2.886 ----- RESID 113 (W): -0.927 -0.174 -0.677 1.414 -4.580 0.061 RESID 114 (D): 3.490 0.165 0.805 -0.650 1.224 -1.078 RESID 115 (V): -1.500 0.135 -0.270 -0.642 -0.420 -0.152 RESID 116 (M): 2.071 0.134 0.791 -1.799 -1.605 -0.344 RESID 117 (L): 4.564 0.150 0.465 -0.317 -1.152 -1.069 RESID 118 (K): -1.006 -0.112 -0.850 0.275 -0.175 -0.424 RESID 119 (R): -0.954 -0.182 1.072 0.133 -0.338 -0.268 RESID 120 (S): 1.261 0.037 -0.622 1.218 0.229 -0.071 RESID 121 (L): 3.726 0.073 0.962 0.806 -0.384 0.072 RESID 122 (W): 1.066 0.013 -1.718 0.118 0.686 0.266 RESID 123 (C): 0.960 -0.021 -0.069 -1.493 -1.460 0.242 RESID 124 (C): -2.807 -0.218 -1.436 1.098 0.948 0.256 RESID 125 (I): -0.172 -0.227 1.638 1.633 0.463 -0.230 RESID 126 (D): 4.568 0.080 -0.999 1.377 0.042 0.980 RESID 127 (L): 2.519 -0.004 0.650 0.755 1.138 1.475 RESID 128 (I): 2.337 0.253 -1.572 -4.337 1.809 -0.259 RESID 129 (N): 4.412 0.255 -0.062 -3.810 0.374 0.038 RESID 130 (I): -1.044 2.085 -1.484 -2.828 1.502 0.593 RESID 131 (D): 0.239 0.449 -1.706 -1.818 0.441 0.371 RESID 132 (K): 1.435 0.466 -1.768 -3.401 0.700 0.311 RESID 133 (L): 0.185 -0.085 -1.277 -0.555 -1.126 0.456 RESID 134 (Q): 0.268 0.186 2.586 0.293 0.885 0.457 RESID 135 (W): -0.267 0.085 -0.158 3.498 -1.289 0.454 RESID 136 (K): -0.561 -0.216 -0.477 0.058 0.443 -1.111 RESID 137 (E): -0.787 0.032 -0.393 -0.598 -0.136 -0.216 RESID 138 (N): 0.987 0.209 -0.802 -0.823 1.321 0.671 RESID 139 (I): 0.460 0.055 -0.024 0.146 0.481 -0.137 RESID 140 (M): 0.924 -0.178 0.564 3.328 0.945 0.363 RESID 141 (L): -3.378 0.026 -1.769 0.002 ----- -0.551 RESID 142 (D): 0.385 -0.131 -2.237 -3.265 -0.343 -0.161 RESID 143 (L): -1.738 -0.094 -2.773 -0.957 -1.889 -0.217 RESID 144 (I): -4.285 0.252 -0.713 -5.325 1.258 -0.178 RESID 145 (E): -1.495 -0.134 0.947 0.118 0.008 -0.022 RESID 146 (Q): -1.698 -0.031 1.214 -0.135 0.872 0.957 RESID 147 (G): -0.388 -0.350 -1.056 -0.588 0.279 0.416 RESID 148 (D): 5.248 0.199 -2.923 -0.204 -0.473 -0.056 RESID 149 (E): 1.384 0.046 -3.112 -0.224 -0.212 -0.325 RESID 150 (L): 1.552 -0.307 0.074 -0.250 -0.744 0.797 RESID 151 (Q): -0.984 0.389 0.474 -0.962 0.970 0.619 RESID 152 (E): 0.747 0.066 -0.036 -0.112 0.168 -0.742 RESID 153 (V): -0.222 -0.117 0.571 -0.977 0.184 -0.644 RESID 154 (L): 1.904 -0.052 0.531 -1.670 0.265 -0.214 RESID 155 (A): -2.230 0.317 -0.395 -1.177 -0.192 0.105 RESID 156 (M): -1.138 0.333 -0.840 -1.939 -0.164 -0.593 RESID 157 (N): 0.245 0.348 -2.360 -3.366 0.731 -0.320 RESID 158 (N): 0.744 0.245 -2.759 -2.689 1.386 -0.692 RESID 159 (N): 2.773 0.145 -2.030 -2.615 0.445 0.791 RESID 160 (S): -1.701 0.266 -2.031 -2.376 0.833 0.879 RESID 161 (G): 4.384 0.088 -3.721 -2.686 0.526 0.286 RESID 162 (E): 2.655 0.024 0.175 -2.829 1.007 0.302 RESID 163 (L): 6.212 -0.382 1.002 2.417 -0.405 0.638 RESID 164 (D): -2.072 0.054 -0.399 0.746 ----- 0.327 RESID 165 (D): 0.410 -0.059 -0.633 -0.267 -0.175 -0.129 RESID 166 (I): 2.180 0.206 0.202 0.847 2.288 0.016 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 195 Average Difference: -0.574 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 206 Average Difference: -0.013 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 194 Average Difference: 0.060 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 199 Average Difference: 0.172 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 177 Average Difference: -0.091 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 196 Average Difference: -0.081 +/- 0.508 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 122.802 -0.357 RESID 2 (A): HA 4.045 4.045 4.343 -0.298 RESID 2 (A): C 179.992 179.992 178.955 1.037 RESID 2 (A): CA 55.140 55.140 55.007 0.133 RESID 2 (A): CB 18.482 18.482 18.871 -0.389 RESID 2 (A): H 8.545 8.545 8.630 -0.085 RESID 3 (S): N 115.544 115.544 114.253 1.291 RESID 3 (S): HA 4.030 4.030 4.138 -0.108 RESID 3 (S): C 176.584 176.584 176.488 0.096 RESID 3 (S): CA 60.748 60.748 62.025 -1.277 RESID 3 (S): CB 62.416 62.416 62.510 -0.094 RESID 3 (S): H 8.009 8.009 8.479 -0.470 RESID 4 (N): N 123.103 123.103 119.505 3.598 RESID 4 (N): HA 4.318 4.318 4.436 -0.118 RESID 4 (N): C 176.215 176.215 177.124 -0.909 RESID 4 (N): CA 55.580 55.580 56.531 -0.951 RESID 4 (N): CB 38.154 38.154 38.179 -0.025 RESID 4 (N): H 7.965 7.965 7.684 0.281 RESID 5 (A): N 122.314 122.314 122.231 0.083 RESID 5 (A): HA 3.560 3.560 3.962 -0.403 RESID 5 (A): C 178.543 178.543 179.010 -0.467 RESID 5 (A): CA 55.774 55.774 55.293 0.481 RESID 5 (A): CB 17.638 17.638 18.212 -0.574 RESID 5 (A): H 8.721 8.721 7.535 1.186 RESID 6 (A): N 117.886 117.886 121.412 -3.526 RESID 6 (A): HA 3.784 3.784 4.059 -0.275 RESID 6 (A): C 180.378 180.378 179.571 0.807 RESID 6 (A): CA 55.240 55.240 54.916 0.324 RESID 6 (A): CB 17.890 17.890 18.013 -0.123 RESID 6 (A): H 7.891 7.891 7.397 0.494 RESID 7 (R): N 120.992 120.992 119.419 1.573 RESID 7 (R): HA 3.770 3.770 4.028 -0.258 RESID 7 (R): C 179.531 179.531 178.574 0.957 RESID 7 (R): CA 59.249 59.249 59.404 -0.155 RESID 7 (R): CB 29.546 29.546 30.375 -0.830 RESID 7 (R): H 7.503 7.503 7.872 -0.369 RESID 8 (V): N 123.707 123.707 119.847 3.860 RESID 8 (V): HA 3.285 3.285 3.736 -0.451 RESID 8 (V): C 177.740 177.740 178.078 -0.338 RESID 8 (V): CA 67.839 67.839 67.261 0.578 RESID 8 (V): CB 31.516 31.516 31.813 -0.297 RESID 8 (V): H 8.176 8.176 8.174 0.002 RESID 9 (V): N 119.893 119.893 120.395 -0.502 RESID 9 (V): HA 3.286 3.286 3.607 -0.321 RESID 9 (V): C 177.535 177.535 177.812 -0.277 RESID 9 (V): CA 67.549 67.549 66.072 1.477 RESID 9 (V): CB 31.683 31.683 30.751 0.932 RESID 9 (V): H 8.329 8.329 7.563 0.766 RESID 10 (A): N 122.541 122.541 121.495 1.046 RESID 10 (A): HA 3.971 3.971 4.112 -0.141 RESID 10 (A): C 177.093 177.093 179.839 -2.746 RESID 10 (A): CA 55.448 55.448 55.532 -0.083 RESID 10 (A): CB 17.791 17.791 18.357 -0.566 RESID 10 (A): H 7.802 7.802 8.106 -0.304 RESID 11 (T): N 116.946 116.946 115.472 1.474 RESID 11 (T): HA 3.821 3.821 4.007 -0.186 RESID 11 (T): C 175.702 175.702 176.675 -0.973 RESID 11 (T): CA 66.531 66.531 66.101 0.430 RESID 11 (T): CB 68.493 68.493 68.449 0.044 RESID 11 (T): H 8.187 8.187 8.587 -0.400 RESID 12 (A): N 125.357 125.357 124.423 0.934 RESID 12 (A): HA 4.003 4.003 4.059 -0.056 RESID 12 (A): C 179.401 179.401 179.343 0.058 RESID 12 (A): CA 56.083 56.083 55.368 0.715 RESID 12 (A): CB 18.855 18.855 18.209 0.646 RESID 12 (A): H 8.641 8.641 8.566 0.075 RESID 13 (K): N 117.246 117.246 117.429 -0.183 RESID 13 (K): HA 3.964 3.964 4.009 -0.045 RESID 13 (K): C 180.132 180.132 178.394 1.738 RESID 13 (K): CA 58.991 58.991 59.576 -0.585 RESID 13 (K): CB 32.014 32.014 32.056 -0.042 RESID 13 (K): H 7.961 7.961 7.656 0.305 RESID 14 (D): N 122.162 122.162 119.863 2.299 RESID 14 (D): HA 4.355 4.355 4.398 -0.043 RESID 14 (D): C 179.394 179.394 178.317 1.077 RESID 14 (D): CA 57.524 57.524 56.912 0.612 RESID 14 (D): CB 39.984 39.984 40.404 -0.419 RESID 14 (D): H 7.702 7.702 7.833 -0.131 RESID 15 (F): N 119.552 119.552 117.861 1.691 RESID 15 (F): HA 4.307 4.307 4.223 0.084 RESID 15 (F): C 178.383 178.383 177.925 0.458 RESID 15 (F): CA 62.313 62.313 61.432 0.881 RESID 15 (F): CB 37.340 37.340 38.836 -1.496 RESID 15 (F): H 7.970 7.970 7.524 0.446 RESID 16 (D): N 121.464 121.464 119.602 1.862 RESID 16 (D): HA 4.016 4.016 4.432 -0.416 RESID 16 (D): C 179.923 179.923 179.254 0.669 RESID 16 (D): CA 58.030 58.030 57.194 0.836 RESID 16 (D): CB 41.407 41.407 40.649 0.758 RESID 16 (D): H 8.259 8.259 7.825 0.434 RESID 17 (K): N 118.806 118.806 120.259 -1.453 RESID 17 (K): HA 4.047 4.047 4.123 -0.076 RESID 17 (K): C 178.432 178.432 177.801 0.631 RESID 17 (K): CA 59.018 59.018 59.076 -0.058 RESID 17 (K): CB 32.592 32.592 32.633 -0.041 RESID 17 (K): H 7.842 7.842 7.732 0.110 RESID 18 (V): N 110.416 110.416 117.110 -6.694 RESID 18 (V): HA 4.523 4.523 4.081 0.442 RESID 18 (V): C 176.089 176.089 175.620 0.469 RESID 18 (V): CA 60.797 60.797 62.804 -2.007 RESID 18 (V): CB 31.194 31.194 32.198 -1.004 RESID 18 (V): H 7.198 7.198 7.319 -0.121 RESID 19 (G): N 109.008 109.008 107.595 1.413 RESID 19 (G): C 175.070 175.070 174.811 0.259 RESID 19 (G): CA 45.842 45.842 45.422 0.420 RESID 19 (G): H 7.731 7.731 7.674 0.057 RESID 20 (L): N 125.244 125.244 123.016 2.228 RESID 20 (L): HA 4.938 4.938 4.612 0.326 RESID 20 (L): C 177.890 177.890 176.975 0.915 RESID 20 (L): CA 52.674 52.674 53.131 -0.457 RESID 20 (L): CB 40.239 40.239 39.952 0.287 RESID 20 (L): H 8.102 8.102 8.427 -0.325 RESID 21 (G): N 108.031 108.031 109.670 -1.639 RESID 21 (G): C 176.174 176.174 175.882 0.292 RESID 21 (G): CA 47.352 47.352 47.476 -0.124 RESID 21 (G): H 8.046 8.046 7.973 0.073 RESID 22 (I): N 121.173 121.173 122.000 -0.827 RESID 22 (I): HA 3.944 3.944 3.746 0.198 RESID 22 (I): C 176.119 176.119 177.631 -1.512 RESID 22 (I): CA 61.179 61.179 64.715 -3.536 RESID 22 (I): CB 35.934 35.934 37.928 -1.994 RESID 22 (I): H 8.395 8.395 8.040 0.355 RESID 23 (I): N 120.647 120.647 120.337 0.310 RESID 23 (I): HA 3.713 3.713 3.813 -0.100 RESID 23 (I): C 178.458 178.458 178.551 -0.093 RESID 23 (I): CA 64.266 64.266 62.181 2.085 RESID 23 (I): CB 36.272 36.272 36.136 0.135 RESID 23 (I): H 6.824 6.824 7.544 -0.720 RESID 24 (G): N 103.326 103.326 107.920 -4.594 RESID 24 (G): C 174.914 174.914 175.617 -0.703 RESID 24 (G): CA 47.998 47.998 47.079 0.919 RESID 24 (G): H 7.412 7.412 7.874 -0.462 RESID 25 (Y): N 124.188 124.188 124.102 0.086 RESID 25 (Y): HA 3.734 3.734 3.732 0.001 RESID 25 (Y): C 176.055 176.055 177.165 -1.110 RESID 25 (Y): CA 60.962 60.962 60.676 0.286 RESID 25 (Y): CB 37.888 37.888 37.675 0.213 RESID 25 (Y): H 7.861 7.861 8.249 -0.388 RESID 26 (Y): N 117.390 117.390 117.258 0.132 RESID 26 (Y): HA 3.881 3.881 3.909 -0.028 RESID 26 (Y): C 178.653 178.653 177.990 0.663 RESID 26 (Y): CA 64.270 64.270 62.420 1.850 RESID 26 (Y): CB 37.453 37.453 38.172 -0.719 RESID 26 (Y): H 7.594 7.594 7.600 -0.006 RESID 27 (L): N 118.536 118.536 119.589 -1.053 RESID 27 (L): HA 4.277 4.277 3.747 0.530 RESID 27 (L): C 179.025 179.025 178.889 0.136 RESID 27 (L): CA 58.382 58.382 58.139 0.243 RESID 27 (L): CB 42.595 42.595 41.059 1.536 RESID 27 (L): H 8.226 8.226 7.869 0.357 RESID 28 (Q): N 119.110 119.110 118.049 1.061 RESID 28 (Q): HA 3.665 3.665 3.828 -0.163 RESID 28 (Q): C 177.406 177.406 178.362 -0.956 RESID 28 (Q): CA 60.626 60.626 59.033 1.593 RESID 28 (Q): CB 28.959 28.959 28.549 0.410 RESID 28 (Q): H 8.007 8.007 8.322 -0.315 RESID 29 (L): N 121.623 121.623 120.713 0.910 RESID 29 (L): HA 3.718 3.718 3.855 -0.137 RESID 29 (L): C 179.706 179.706 177.969 1.737 RESID 29 (L): CA 58.382 58.382 57.435 0.947 RESID 29 (L): CB 42.114 42.114 41.426 0.688 RESID 29 (L): H 7.938 7.938 7.343 0.595 RESID 30 (Y): N 120.084 120.084 120.389 -0.305 RESID 30 (Y): HA 4.132 4.132 3.826 0.306 RESID 30 (Y): C 175.611 175.611 176.929 -1.318 RESID 30 (Y): CA 58.951 58.951 60.998 -2.047 RESID 30 (Y): CB 39.302 39.302 37.951 1.351 RESID 30 (Y): H 7.974 7.974 8.045 -0.071 RESID 31 (A): N 121.802 121.802 121.210 0.592 RESID 31 (A): HA 3.343 3.343 3.699 -0.356 RESID 31 (A): C 178.911 178.911 179.278 -0.367 RESID 31 (A): CA 55.429 55.429 54.999 0.430 RESID 31 (A): CB 17.895 17.895 17.913 -0.018 RESID 31 (A): H 8.504 8.504 8.222 0.282 RESID 32 (V): N 116.528 116.528 118.812 -2.284 RESID 32 (V): HA 3.249 3.249 3.430 -0.181 RESID 32 (V): C 176.963 176.963 177.959 -0.996 RESID 32 (V): CA 67.723 67.723 67.214 0.509 RESID 32 (V): CB 31.403 31.403 31.467 -0.064 RESID 32 (V): H 8.027 8.027 7.669 0.358 RESID 33 (E): N 118.609 118.609 119.623 -1.014 RESID 33 (E): HA 3.804 3.804 3.920 -0.116 RESID 33 (E): C 180.234 180.234 179.254 0.980 RESID 33 (E): CA 59.446 59.446 59.358 0.088 RESID 33 (E): CB 28.711 28.711 29.363 -0.652 RESID 33 (E): H 7.299 7.299 7.522 -0.223 RESID 34 (L): N 120.831 120.831 120.644 0.187 RESID 34 (L): HA 3.702 3.702 3.812 -0.110 RESID 34 (L): C 180.024 180.024 178.914 1.110 RESID 34 (L): CA 57.815 57.815 58.169 -0.354 RESID 34 (L): CB 42.097 42.097 41.424 0.673 RESID 34 (L): H 8.168 8.168 7.283 0.885 RESID 35 (I): N 120.733 120.733 118.428 2.305 RESID 35 (I): HA 3.589 3.589 3.577 0.012 RESID 35 (I): C 178.501 178.501 178.816 -0.315 RESID 35 (I): CA 65.363 65.363 65.192 0.171 RESID 35 (I): CB 38.960 38.960 37.788 1.172 RESID 35 (I): H 8.064 8.064 7.372 0.692 RESID 36 (L): N 115.519 115.519 119.573 -4.054 RESID 36 (L): HA 3.958 3.958 3.998 -0.040 RESID 36 (L): C 178.244 178.244 178.533 -0.289 RESID 36 (L): CA 56.069 56.069 57.278 -1.209 RESID 36 (L): CB 40.528 40.528 41.622 -1.094 RESID 36 (L): H 8.370 8.370 7.793 0.577 RESID 37 (S): N 113.976 113.976 111.592 2.384 RESID 37 (S): HA 4.197 4.197 4.288 -0.091 RESID 37 (S): C 173.934 173.934 174.423 -0.489 RESID 37 (S): CA 60.204 60.204 59.672 0.532 RESID 37 (S): CB 63.507 63.507 63.606 -0.099 RESID 37 (S): H 7.523 7.523 7.889 -0.366 RESID 38 (E): N 123.219 123.219 120.815 2.404 RESID 38 (E): HA 4.426 4.426 4.395 0.031 RESID 38 (E): C 175.767 175.767 175.467 0.300 RESID 38 (E): CA 55.046 55.046 56.082 -1.036 RESID 38 (E): CB 30.395 30.395 30.217 0.178 RESID 38 (E): H 7.185 7.185 7.509 -0.324 RESID 39 (E): N 126.955 126.955 124.097 2.858 RESID 39 (E): HA 3.985 3.985 4.030 -0.045 RESID 39 (E): C 176.861 176.861 176.074 0.787 RESID 39 (E): CA 58.331 58.331 58.234 0.097 RESID 39 (E): CB 30.008 30.008 30.169 -0.161 RESID 39 (E): H 8.632 8.632 8.641 -0.009 RESID 40 (D): N 119.763 119.763 120.056 -0.293 RESID 40 (D): HA 4.616 4.616 4.689 -0.073 RESID 40 (D): C 174.989 174.989 175.821 -0.832 RESID 40 (D): CA 53.281 53.281 54.231 -0.950 RESID 40 (D): CB 39.814 39.814 40.479 -0.665 RESID 40 (D): H 8.560 8.560 8.180 0.380 RESID 41 (R): N 119.595 119.595 122.261 -2.666 RESID 41 (R): HA 4.390 4.390 4.591 -0.201 RESID 41 (R): C 175.553 175.553 174.806 0.747 RESID 41 (R): CA 54.707 54.707 55.324 -0.617 RESID 41 (R): CB 31.865 31.865 33.806 -1.941 RESID 41 (R): H 7.443 7.443 8.539 -1.096 RESID 42 (S): N 119.463 119.463 117.932 1.531 RESID 42 (S): HA 4.381 4.381 4.771 -0.390 RESID 42 (S): C 175.361 175.361 174.972 0.389 RESID 42 (S): CA 57.137 57.137 56.441 0.696 RESID 42 (S): CB 65.166 65.166 65.486 -0.320 RESID 42 (S): H 8.556 8.556 8.413 0.143 RESID 43 (Q): N 122.535 122.535 122.757 -0.222 RESID 43 (Q): HA 4.018 4.018 3.954 0.064 RESID 43 (Q): C 178.768 178.768 178.306 0.462 RESID 43 (Q): CA 59.073 59.073 59.235 -0.162 RESID 43 (Q): CB 27.871 27.871 28.693 -0.822 RESID 43 (Q): H 9.087 9.087 8.853 0.234 RESID 44 (E): N 120.308 120.308 120.068 0.240 RESID 44 (E): HA 3.982 3.982 4.158 -0.176 RESID 44 (E): C 179.737 179.737 178.815 0.922 RESID 44 (E): CA 60.142 60.142 59.236 0.905 RESID 44 (E): CB 28.801 28.801 29.355 -0.554 RESID 44 (E): H 8.958 8.958 8.672 0.286 RESID 45 (M): N 120.968 120.968 118.008 2.960 RESID 45 (M): HA 4.432 4.432 4.176 0.256 RESID 45 (M): C 178.153 178.153 178.792 -0.639 RESID 45 (M): CA 57.117 57.117 58.758 -1.641 RESID 45 (M): CB 32.517 32.517 32.630 -0.113 RESID 45 (M): H 7.740 7.740 7.956 -0.216 RESID 46 (T): N 120.159 120.159 115.968 4.191 RESID 46 (T): HA 3.620 3.620 3.954 -0.334 RESID 46 (T): C 176.389 176.389 176.363 0.026 RESID 46 (T): CA 67.416 67.416 66.901 0.515 RESID 46 (T): CB 68.208 68.208 68.540 -0.332 RESID 46 (T): H 8.190 8.190 8.660 -0.470 RESID 47 (A): N 124.729 124.729 123.981 0.748 RESID 47 (A): HA 4.060 4.060 4.162 -0.102 RESID 47 (A): C 179.554 179.554 179.435 0.119 RESID 47 (A): CA 55.195 55.195 54.860 0.335 RESID 47 (A): CB 17.654 17.654 18.106 -0.452 RESID 47 (A): H 8.292 8.292 7.891 0.401 RESID 48 (L): N 122.244 122.244 120.755 1.489 RESID 48 (L): HA 4.195 4.195 4.065 0.130 RESID 48 (L): C 178.022 178.022 178.502 -0.480 RESID 48 (L): CA 57.695 57.695 57.529 0.167 RESID 48 (L): CB 41.236 41.236 41.705 -0.469 RESID 48 (L): H 7.723 7.723 7.757 -0.034 RESID 49 (A): N 120.883 120.883 120.535 0.348 RESID 49 (A): HA 3.854 3.854 3.907 -0.053 RESID 49 (A): C 178.770 178.770 179.402 -0.632 RESID 49 (A): CA 55.836 55.836 55.135 0.701 RESID 49 (A): CB 17.137 17.137 18.292 -1.155 RESID 49 (A): H 8.210 8.210 7.935 0.275 RESID 50 (T): N 113.676 113.676 115.556 -1.880 RESID 50 (T): HA 3.765 3.765 3.823 -0.058 RESID 50 (T): C 175.836 175.836 176.430 -0.594 RESID 50 (T): CA 66.975 66.975 67.449 -0.474 RESID 50 (T): CB 68.976 68.976 68.706 0.270 RESID 50 (T): H 7.891 7.891 7.594 0.297 RESID 51 (E): N 123.445 123.445 121.895 1.550 RESID 51 (E): HA 4.221 4.221 4.018 0.203 RESID 51 (E): C 179.906 179.906 178.897 1.009 RESID 51 (E): CA 59.436 59.436 59.411 0.025 RESID 51 (E): CB 29.498 29.498 29.621 -0.123 RESID 51 (E): H 7.877 7.877 7.749 0.128 RESID 52 (L): N 121.629 121.629 119.306 2.323 RESID 52 (L): HA 3.907 3.907 4.037 -0.130 RESID 52 (L): C 178.993 178.993 179.201 -0.208 RESID 52 (L): CA 57.840 57.840 57.547 0.293 RESID 52 (L): CB 42.076 42.076 41.842 0.234 RESID 52 (L): H 8.670 8.670 7.483 1.187 RESID 53 (L): N 119.996 119.996 119.564 0.432 RESID 53 (L): HA 3.949 3.949 3.776 0.173 RESID 53 (L): C 179.950 179.950 178.887 1.063 RESID 53 (L): CA 58.480 58.480 58.065 0.416 RESID 53 (L): CB 41.341 41.341 41.164 0.177 RESID 53 (L): H 8.336 8.336 7.663 0.673 RESID 54 (D): N 120.632 120.632 118.493 2.139 RESID 54 (D): HA 4.409 4.409 4.343 0.066 RESID 54 (D): C 179.383 179.383 178.406 0.977 RESID 54 (D): CA 57.510 57.510 57.503 0.007 RESID 54 (D): CB 40.275 40.275 40.983 -0.708 RESID 54 (D): H 7.884 7.884 7.810 0.074 RESID 55 (T): N 121.006 121.006 117.105 3.901 RESID 55 (T): HA 3.923 3.923 4.086 -0.163 RESID 55 (T): C 177.066 177.066 176.859 0.207 RESID 55 (T): CA 67.018 67.018 66.857 0.161 RESID 55 (T): CB 68.725 68.725 68.597 0.128 RESID 55 (T): H 8.279 8.279 7.440 0.839 RESID 56 (I): N 125.465 125.465 122.868 2.597 RESID 56 (I): HA 3.748 3.748 3.810 -0.062 RESID 56 (I): C 177.879 177.879 178.101 -0.222 RESID 56 (I): CA 65.765 65.765 65.830 -0.065 RESID 56 (I): CB 38.646 38.646 37.703 0.943 RESID 56 (I): H 8.872 8.872 8.392 0.480 RESID 57 (E): N 119.951 119.951 119.442 0.509 RESID 57 (E): HA 4.034 4.034 3.981 0.053 RESID 57 (E): C 179.357 179.357 179.221 0.136 RESID 57 (E): CA 59.241 59.241 59.770 -0.529 RESID 57 (E): CB 29.226 29.226 29.398 -0.172 RESID 57 (E): H 8.024 8.024 8.022 0.002 RESID 58 (A): N 122.402 122.402 122.875 -0.473 RESID 58 (A): HA 4.044 4.044 4.153 -0.109 RESID 58 (A): C 180.049 180.049 179.648 0.401 RESID 58 (A): CA 55.167 55.167 55.034 0.133 RESID 58 (A): CB 17.836 17.836 18.395 -0.559 RESID 58 (A): H 8.026 8.026 8.270 -0.244 RESID 59 (F): N 122.034 122.034 120.524 1.510 RESID 59 (F): HA 4.165 4.165 4.225 -0.060 RESID 59 (F): C 177.169 177.169 177.269 -0.100 RESID 59 (F): CA 61.373 61.373 61.275 0.098 RESID 59 (F): CB 39.384 39.384 39.720 -0.336 RESID 59 (F): H 8.243 8.243 8.885 -0.642 RESID 60 (K): N 117.415 117.415 119.636 -2.221 RESID 60 (K): HA 3.490 3.490 3.634 -0.144 RESID 60 (K): C 179.705 179.705 178.425 1.280 RESID 60 (K): CA 60.051 60.051 59.493 0.558 RESID 60 (K): CB 32.376 32.376 32.437 -0.061 RESID 60 (K): H 7.978 7.978 8.710 -0.732 RESID 61 (K): N 119.540 119.540 118.554 0.986 RESID 61 (K): HA 3.942 3.942 3.976 -0.034 RESID 61 (K): C 178.728 178.728 178.657 0.071 RESID 61 (K): CA 58.878 58.878 59.376 -0.498 RESID 61 (K): CB 32.626 32.626 32.305 0.321 RESID 61 (K): H 7.853 7.853 8.186 -0.333 RESID 62 (E): N 121.166 121.166 117.080 4.086 RESID 62 (E): HA 3.933 3.933 4.035 -0.102 RESID 62 (E): C 178.405 178.405 177.481 0.924 RESID 62 (E): CA 58.655 58.655 58.541 0.114 RESID 62 (E): CB 29.439 29.439 29.650 -0.211 RESID 62 (E): H 7.956 7.956 7.669 0.287 RESID 63 (I): N 117.896 117.896 116.449 1.447 RESID 63 (I): HA 3.707 3.707 4.175 -0.468 RESID 63 (I): C 177.438 177.438 176.729 0.709 RESID 63 (I): CA 61.473 61.473 60.357 1.116 RESID 63 (I): CB 36.546 36.546 38.931 -2.385 RESID 63 (I): H 7.652 7.652 7.223 0.429 RESID 64 (G): N 108.028 108.028 109.507 -1.479 RESID 64 (G): C 175.261 175.261 175.237 0.024 RESID 64 (G): CA 45.891 45.891 46.808 -0.917 RESID 64 (G): H 7.654 7.654 8.191 -0.537 RESID 65 (G): N 108.488 108.488 107.713 0.775 RESID 65 (G): C 174.844 174.844 175.296 -0.452 RESID 65 (G): CA 45.608 45.608 45.148 0.461 RESID 65 (G): H 7.817 7.817 8.221 -0.404 RESID 66 (E): N 121.078 121.078 118.634 2.444 RESID 66 (E): HA 4.167 4.167 4.121 0.046 RESID 66 (E): C 177.218 177.218 176.937 0.281 RESID 66 (E): CA 57.075 57.075 58.801 -1.726 RESID 66 (E): CB 30.015 30.015 29.857 0.158 RESID 66 (E): H 8.195 8.195 8.567 -0.372 RESID 67 (S): N 116.370 116.370 110.681 5.689 RESID 67 (S): HA 4.187 4.187 4.525 -0.338 RESID 67 (S): C 174.670 174.670 175.478 -0.808 RESID 67 (S): CA 58.875 58.875 59.749 -0.874 RESID 67 (S): CB 63.783 63.783 63.915 -0.132 RESID 67 (S): H 8.205 8.205 8.236 -0.031 RESID 68 (E): N 122.388 122.388 122.459 -0.071 RESID 68 (E): HA 4.173 4.173 4.138 0.035 RESID 68 (E): C 176.364 176.364 178.075 -1.711 RESID 68 (E): CA 56.734 56.734 58.868 -2.134 RESID 68 (E): CB 29.986 29.986 29.258 0.728 RESID 68 (E): H 8.170 8.170 8.762 -0.592 RESID 69 (A): N 124.265 124.265 121.038 3.227 RESID 69 (A): HA 4.212 4.212 4.319 -0.107 RESID 69 (A): C 178.042 178.042 178.787 -0.745 RESID 69 (A): CA 52.468 52.468 54.565 -2.097 RESID 69 (A): CB 19.411 19.411 18.250 1.161 RESID 69 (A): H 7.931 7.931 7.974 -0.043 RESID 70 (E): N 121.086 121.086 117.653 3.433 RESID 70 (E): HA 4.110 4.110 4.005 0.105 RESID 70 (E): C 180.047 180.047 177.821 2.226 RESID 70 (E): CA 57.325 57.325 58.852 -1.527 RESID 70 (E): CB 29.969 29.969 29.767 0.202 RESID 70 (E): H 8.447 8.447 7.789 0.658 RESID 71 (D): N 120.210 120.210 117.905 2.305 RESID 71 (D): HA 4.545 4.545 4.492 0.053 RESID 71 (D): C 176.385 176.385 176.700 -0.315 RESID 71 (D): CA 54.149 54.149 56.274 -2.125 RESID 71 (D): CB 40.756 40.756 41.236 -0.480 RESID 71 (D): H 8.308 8.308 7.511 0.797 RESID 72 (S): N 116.137 116.137 113.496 2.641 RESID 72 (S): HA 4.259 4.259 4.650 -0.391 RESID 72 (S): C 174.578 174.578 172.945 1.633 RESID 72 (S): CA 58.851 58.851 57.593 1.258 RESID 72 (S): CB 63.870 63.870 63.303 0.567 RESID 72 (S): H 7.954 7.954 7.902 0.052 RESID 73 (D): N 122.500 122.500 124.673 -2.173 RESID 73 (D): HA 4.534 4.534 4.772 -0.238 RESID 73 (D): C 176.903 176.903 176.206 0.697 RESID 73 (D): CA 54.442 54.442 54.498 -0.056 RESID 73 (D): CB 41.253 41.253 40.289 0.964 RESID 73 (D): H 8.384 8.384 8.880 -0.496 RESID 74 (K): N 123.374 123.374 120.164 3.210 RESID 74 (K): HA 4.099 4.099 4.371 -0.272 RESID 74 (K): C 177.606 177.606 178.462 -0.856 RESID 74 (K): CA 57.527 57.527 58.199 -0.672 RESID 74 (K): CB 32.115 32.115 33.485 -1.370 RESID 74 (K): H 8.338 8.338 7.645 0.693 RESID 75 (S): N 116.404 116.404 115.650 0.754 RESID 75 (S): HA 4.190 4.190 4.256 -0.066 RESID 75 (S): C 176.030 176.030 176.579 -0.549 RESID 75 (S): CA 60.560 60.560 61.119 -0.559 RESID 75 (S): CB 62.971 62.971 63.129 -0.158 RESID 75 (S): H 8.409 8.409 8.283 0.126 RESID 76 (L): N 123.753 123.753 123.246 0.507 RESID 76 (L): HA 4.121 4.121 4.052 0.069 RESID 76 (L): C 178.263 178.263 177.671 0.592 RESID 76 (L): CA 56.665 56.665 57.549 -0.884 RESID 76 (L): CB 41.538 41.538 41.759 -0.221 RESID 76 (L): H 8.068 8.068 7.790 0.278 RESID 77 (H): N 120.235 120.235 118.389 1.846 RESID 77 (H): HA 4.372 4.372 4.185 0.187 RESID 77 (H): C 177.974 177.974 177.371 0.603 RESID 77 (H): CA 58.504 58.504 60.065 -1.560 RESID 77 (H): CB 30.124 30.124 29.627 0.497 RESID 77 (H): H 7.955 7.955 8.114 -0.159 RESID 78 (V): N 121.721 121.721 120.321 1.400 RESID 78 (V): HA 3.612 3.612 3.798 -0.186 RESID 78 (V): C 177.688 177.688 178.004 -0.316 RESID 78 (V): CA 65.817 65.817 65.796 0.021 RESID 78 (V): CB 31.729 31.729 31.857 -0.128 RESID 78 (V): H 7.953 7.953 7.491 0.462 RESID 79 (M): N 119.138 119.138 118.797 0.341 RESID 79 (M): HA 3.879 3.879 4.007 -0.128 RESID 79 (M): C 180.609 180.609 177.929 2.680 RESID 79 (M): CA 59.210 59.210 59.132 0.078 RESID 79 (M): CB 34.157 34.157 32.438 1.719 RESID 79 (M): H 8.132 8.132 7.932 0.200 RESID 80 (N): N 117.000 117.000 117.101 -0.101 RESID 80 (N): HA 4.161 4.161 4.467 -0.306 RESID 80 (N): C 178.212 178.212 177.062 1.150 RESID 80 (N): CA 56.827 56.827 56.606 0.221 RESID 80 (N): CB 38.920 38.920 38.259 0.661 RESID 80 (N): H 8.195 8.195 8.504 -0.309 RESID 81 (T): N 116.021 116.021 116.976 -0.955 RESID 81 (T): HA 3.975 3.975 4.003 -0.028 RESID 81 (T): C 175.237 175.237 176.315 -1.078 RESID 81 (T): CA 66.507 66.507 66.490 0.017 RESID 81 (T): CB 68.813 68.813 68.726 0.087 RESID 81 (T): H 7.952 7.952 7.901 0.051 RESID 82 (L): N 119.041 119.041 120.215 -1.174 RESID 82 (L): HA 4.040 4.040 4.127 -0.087 RESID 82 (L): C 177.541 177.541 178.237 -0.696 RESID 82 (L): CA 56.468 56.468 57.602 -1.134 RESID 82 (L): CB 42.247 42.247 41.901 0.346 RESID 82 (L): H 7.655 7.655 7.573 0.082 RESID 83 (I): N 118.063 118.063 114.934 3.129 RESID 83 (I): HA 3.805 3.805 3.980 -0.175 RESID 83 (I): C 176.681 176.681 177.760 -1.079 RESID 83 (I): CA 63.188 63.188 63.688 -0.500 RESID 83 (I): CB 37.939 37.939 38.433 -0.494 RESID 83 (I): H 7.455 7.455 7.167 0.288 RESID 84 (H): N 116.118 116.118 115.973 0.145 RESID 84 (H): HA 4.568 4.568 4.473 0.095 RESID 84 (H): C 175.568 175.568 175.569 -0.001 RESID 84 (H): CA 58.425 58.425 58.996 -0.571 RESID 84 (H): CB 31.801 31.801 30.812 0.989 RESID 84 (H): H 7.168 7.168 8.553 -1.385 RESID 85 (D): N 122.411 122.411 119.856 2.555 RESID 85 (D): HA 4.546 4.546 4.740 -0.194 RESID 85 (D): C 175.527 175.527 176.867 -1.340 RESID 85 (D): CA 53.215 53.215 53.410 -0.195 RESID 85 (D): CB 40.936 40.936 40.755 0.181 RESID 85 (D): H 8.576 8.576 8.053 0.523 RESID 86 (Q): N 122.561 122.561 126.747 -4.186 RESID 86 (Q): HA 4.077 4.077 4.260 -0.183 RESID 86 (Q): C 178.518 178.518 178.263 0.255 RESID 86 (Q): CA 57.816 57.816 58.689 -0.873 RESID 86 (Q): CB 29.165 29.165 28.824 0.341 RESID 86 (Q): H 8.715 8.715 8.463 0.252 RESID 87 (E): N 121.616 121.616 119.460 2.156 RESID 87 (E): HA 4.042 4.042 3.744 0.298 RESID 87 (E): C 178.154 178.154 178.024 0.130 RESID 87 (E): CA 59.051 59.051 59.758 -0.707 RESID 87 (E): CB 29.231 29.231 29.469 -0.238 RESID 87 (E): H 8.073 8.073 7.990 0.083 RESID 88 (K): N 119.006 119.006 118.975 0.031 RESID 88 (K): HA 3.754 3.754 4.010 -0.256 RESID 88 (K): C 177.129 177.129 178.418 -1.289 RESID 88 (K): CA 59.721 59.721 58.992 0.729 RESID 88 (K): CB 32.253 32.253 32.336 -0.083 RESID 88 (K): H 7.525 7.525 7.651 -0.126 RESID 89 (A): N 121.945 121.945 121.484 0.461 RESID 89 (A): HA 3.734 3.734 4.043 -0.309 RESID 89 (A): C 177.545 177.545 178.994 -1.449 RESID 89 (A): CA 55.977 55.977 55.175 0.802 RESID 89 (A): CB 18.763 18.763 18.042 0.721 RESID 89 (A): H 8.472 8.472 7.959 0.513 RESID 90 (K): N 117.743 117.743 118.959 -1.216 RESID 90 (K): HA 4.015 4.015 2.633 1.382 RESID 90 (K): C 177.667 177.667 178.431 -0.764 RESID 90 (K): CA 58.703 58.703 58.676 0.027 RESID 90 (K): CB 32.779 32.779 31.374 1.405 RESID 90 (K): H 6.684 6.684 7.383 -0.699 RESID 91 (I): N 117.216 117.216 118.674 -1.458 RESID 91 (I): HA 3.414 3.414 3.610 -0.196 RESID 91 (I): C 178.422 178.422 177.872 0.550 RESID 91 (I): CA 64.094 64.094 65.420 -1.326 RESID 91 (I): CB 37.481 37.481 37.804 -0.323 RESID 91 (I): H 7.196 7.196 7.290 -0.094 RESID 92 (Y): N 122.201 122.201 120.626 1.575 RESID 92 (Y): HA 4.047 4.047 4.052 -0.005 RESID 92 (Y): C 177.726 177.726 177.563 0.163 RESID 92 (Y): CA 61.771 61.771 61.985 -0.214 RESID 92 (Y): CB 39.295 39.295 38.522 0.773 RESID 92 (Y): H 8.466 8.466 7.656 0.810 RESID 93 (M): N 117.420 117.420 119.678 -2.258 RESID 93 (M): HA 3.896 3.896 4.019 -0.123 RESID 93 (M): C 180.221 180.221 177.806 2.415 RESID 93 (M): CA 57.586 57.586 58.159 -0.573 RESID 93 (M): CB 30.854 30.854 32.246 -1.392 RESID 93 (M): H 8.269 8.269 8.697 -0.428 RESID 94 (L): N 125.183 125.183 120.683 4.500 RESID 94 (L): HA 3.826 3.826 3.885 -0.059 RESID 94 (L): C 177.787 177.787 178.216 -0.429 RESID 94 (L): CA 58.729 58.729 58.655 0.074 RESID 94 (L): CB 42.188 42.188 41.469 0.719 RESID 94 (L): H 8.733 8.733 8.364 0.368 RESID 95 (N): N 121.517 121.517 118.414 3.103 RESID 95 (N): HA 4.184 4.184 4.291 -0.107 RESID 95 (N): C 178.481 178.481 177.644 0.837 RESID 95 (N): CA 56.312 56.312 56.031 0.281 RESID 95 (N): H 8.951 8.951 8.130 0.821 RESID 96 (F): N 122.778 122.778 120.910 1.868 RESID 96 (F): HA 4.341 4.341 4.121 0.220 RESID 96 (F): C 177.925 177.925 177.221 0.704 RESID 96 (F): CA 62.427 62.427 62.134 0.293 RESID 96 (F): H 8.454 8.454 8.263 0.191 RESID 97 (T): N 117.115 117.115 116.987 0.128 RESID 97 (T): HA 3.369 3.369 3.746 -0.377 RESID 97 (T): C 176.185 176.185 176.777 -0.592 RESID 97 (T): CA 68.090 68.090 67.448 0.641 RESID 97 (T): CB 68.087 68.087 68.530 -0.443 RESID 97 (T): H 8.209 8.209 8.627 -0.418 RESID 98 (M): N 119.373 119.373 120.336 -0.963 RESID 98 (M): HA 4.360 4.360 4.297 0.063 RESID 98 (M): C 177.887 177.887 178.477 -0.590 RESID 98 (M): CA 58.143 58.143 57.958 0.185 RESID 98 (M): CB 31.948 31.948 31.543 0.405 RESID 98 (M): H 8.958 8.958 8.837 0.121 RESID 99 (S): N 114.517 114.517 116.430 -1.913 RESID 99 (S): HA 4.043 4.043 4.139 -0.096 RESID 99 (S): C 176.195 176.195 176.762 -0.567 RESID 99 (S): CA 62.481 62.481 61.662 0.819 RESID 99 (S): CB 62.692 62.692 62.367 0.325 RESID 99 (S): H 7.708 7.708 8.091 -0.383 RESID 100 (L): N 125.126 125.126 124.001 1.125 RESID 100 (L): HA 3.913 3.913 4.025 -0.112 RESID 100 (L): C 177.327 177.327 178.122 -0.795 RESID 100 (L): CA 58.005 58.005 57.301 0.704 RESID 100 (L): CB 41.841 41.841 41.650 0.191 RESID 100 (L): H 7.277 7.277 7.555 -0.278 RESID 101 (Y): N 120.940 120.940 119.971 0.969 RESID 101 (Y): HA 4.143 4.143 4.128 0.015 RESID 101 (Y): C 176.784 176.784 177.495 -0.711 RESID 101 (Y): CA 61.543 61.543 61.562 -0.019 RESID 101 (Y): CB 40.909 40.909 38.423 2.486 RESID 101 (Y): H 8.858 8.858 8.810 0.048 RESID 102 (N): N 119.067 119.067 117.412 1.655 RESID 102 (N): HA 4.116 4.116 4.152 -0.036 RESID 102 (N): C 178.713 178.713 177.183 1.530 RESID 102 (N): CA 55.734 55.734 55.941 -0.207 RESID 102 (N): H 8.700 8.700 8.779 -0.079 RESID 103 (E): N 119.558 119.558 120.404 -0.846 RESID 103 (E): HA 3.944 3.944 3.909 0.035 RESID 103 (E): C 179.012 179.012 178.848 0.164 RESID 103 (E): CA 59.506 59.506 59.788 -0.282 RESID 103 (E): CB 29.349 29.349 29.516 -0.167 RESID 103 (E): H 7.599 7.599 7.894 -0.295 RESID 104 (K): N 120.218 120.218 118.734 1.484 RESID 104 (K): HA 4.051 4.051 4.023 0.028 RESID 104 (K): C 178.477 178.477 179.126 -0.649 RESID 104 (K): CA 56.534 56.534 58.457 -1.923 RESID 104 (K): CB 29.108 29.108 32.105 -2.997 RESID 104 (K): H 8.311 8.311 7.629 0.682 RESID 105 (L): N 122.110 122.110 120.166 1.944 RESID 105 (L): HA 3.774 3.774 3.896 -0.122 RESID 105 (L): C 180.224 180.224 178.742 1.482 RESID 105 (L): CA 58.148 58.148 57.647 0.501 RESID 105 (L): CB 42.394 42.394 41.360 1.034 RESID 105 (L): H 8.604 8.604 7.853 0.751 RESID 106 (K): N 119.031 119.031 119.199 -0.168 RESID 106 (K): HA 4.035 4.035 3.813 0.222 RESID 106 (K): C 178.496 178.496 178.843 -0.347 RESID 106 (K): CA 59.820 59.820 59.139 0.680 RESID 106 (K): CB 31.956 31.956 32.056 -0.100 RESID 106 (K): H 7.339 7.339 8.243 -0.904 RESID 107 (Q): N 121.417 121.417 118.507 2.910 RESID 107 (Q): HA 3.744 3.744 3.874 -0.130 RESID 107 (Q): C 178.103 178.103 178.763 -0.660 RESID 107 (Q): CA 58.582 58.582 58.370 0.212 RESID 107 (Q): CB 26.969 26.969 28.188 -1.219 RESID 107 (Q): H 7.590 7.590 7.550 0.040 RESID 108 (L): N 120.629 120.629 118.883 1.746 RESID 108 (L): HA 3.806 3.806 4.507 -0.701 RESID 108 (L): C 178.978 178.978 178.382 0.596 RESID 108 (L): CA 58.306 58.306 57.586 0.720 RESID 108 (L): CB 42.112 42.112 41.977 0.135 RESID 108 (L): H 8.450 8.450 7.555 0.895 RESID 109 (K): N 119.584 119.584 117.525 2.059 RESID 109 (K): HA 4.166 4.166 4.087 0.079 RESID 109 (K): C 177.859 177.859 177.086 0.773 RESID 109 (K): CA 58.746 58.746 58.702 0.044 RESID 109 (K): CB 32.637 32.637 32.724 -0.087 RESID 109 (K): H 7.295 7.295 7.623 -0.328 RESID 110 (D): N 116.950 116.950 113.402 3.548 RESID 110 (D): HA 4.604 4.604 4.986 -0.382 RESID 110 (D): C 177.157 177.157 174.908 2.249 RESID 110 (D): CA 55.768 55.768 54.362 1.406 RESID 110 (D): CB 42.724 42.724 43.374 -0.651 RESID 110 (D): H 7.807 7.807 7.642 0.165 RESID 111 (G): N 114.046 114.046 110.186 3.860 RESID 111 (G): CA 41.845 41.845 44.232 -2.387 RESID 111 (G): H 8.554 8.554 7.343 1.211 RESID 112 (P): HA 4.552 4.552 4.004 0.548 RESID 112 (P): C 174.967 174.967 175.646 -0.679 RESID 112 (P): CA 61.222 61.222 62.815 -1.593 RESID 112 (P): CB 35.056 35.056 32.266 2.790 RESID 113 (W): N 123.139 123.139 122.639 0.500 RESID 113 (W): HA 4.650 4.650 4.813 -0.163 RESID 113 (W): C 174.604 174.604 175.343 -0.739 RESID 113 (W): CA 58.154 58.154 56.697 1.457 RESID 113 (W): CB 27.048 27.048 31.304 -4.256 RESID 113 (W): H 8.671 8.671 8.544 0.127 RESID 114 (D): N 121.440 121.440 118.613 2.827 RESID 114 (D): HA 4.930 4.930 4.775 0.155 RESID 114 (D): C 176.979 176.979 176.020 0.959 RESID 114 (D): CA 52.223 52.223 52.775 -0.552 RESID 114 (D): CB 43.192 43.192 42.076 1.116 RESID 114 (D): H 6.950 6.950 8.114 -1.164 RESID 115 (V): N 118.386 118.386 120.229 -1.843 RESID 115 (V): HA 3.825 3.825 3.791 0.034 RESID 115 (V): C 177.760 177.760 178.030 -0.270 RESID 115 (V): CA 65.611 65.611 65.371 0.240 RESID 115 (V): CB 31.657 31.657 32.074 -0.417 RESID 115 (V): H 8.181 8.181 8.371 -0.190 RESID 116 (M): N 120.354 120.354 118.601 1.753 RESID 116 (M): HA 4.284 4.284 4.142 0.142 RESID 116 (M): C 179.336 179.336 178.192 1.144 RESID 116 (M): CA 57.392 57.392 58.810 -1.418 RESID 116 (M): CB 30.450 30.450 32.226 -1.776 RESID 116 (M): H 7.661 7.661 7.935 -0.274 RESID 117 (L): N 125.774 125.774 120.348 5.426 RESID 117 (L): HA 4.129 4.129 4.124 0.005 RESID 117 (L): C 178.399 178.399 178.370 0.029 RESID 117 (L): CA 58.353 58.353 58.406 -0.053 RESID 117 (L): CB 40.392 40.392 41.626 -1.234 RESID 117 (L): H 8.179 8.179 8.955 -0.776 RESID 118 (K): N 118.471 118.471 118.946 -0.475 RESID 118 (K): HA 3.824 3.824 3.948 -0.124 RESID 118 (K): C 178.259 178.259 179.069 -0.810 RESID 118 (K): CA 60.497 60.497 60.033 0.464 RESID 118 (K): CB 32.355 32.355 32.301 0.054 RESID 118 (K): H 7.359 7.359 7.507 -0.148 RESID 119 (R): N 117.838 117.838 118.165 -0.327 RESID 119 (R): HA 4.158 4.158 4.226 -0.068 RESID 119 (R): C 180.132 180.132 179.194 0.938 RESID 119 (R): CA 59.535 59.535 59.483 0.052 RESID 119 (R): CB 29.994 29.994 30.350 -0.356 RESID 119 (R): H 8.316 8.316 8.024 0.292 RESID 120 (S): N 117.258 117.258 116.196 1.062 RESID 120 (S): HA 4.374 4.374 4.312 0.062 RESID 120 (S): C 176.034 176.034 176.515 -0.481 RESID 120 (S): CA 62.728 62.728 61.581 1.147 RESID 120 (S): CB 63.050 63.050 62.678 0.372 RESID 120 (S): H 8.598 8.598 8.110 0.488 RESID 121 (L): N 125.307 125.307 123.233 2.074 RESID 121 (L): HA 4.192 4.192 4.177 0.015 RESID 121 (L): C 179.621 179.621 178.984 0.637 RESID 121 (L): CA 58.894 58.894 57.926 0.968 RESID 121 (L): CB 41.188 41.188 41.735 -0.547 RESID 121 (L): H 8.250 8.250 8.142 0.108 RESID 122 (W): N 120.444 120.444 119.183 1.261 RESID 122 (W): HA 4.368 4.368 4.372 -0.004 RESID 122 (W): C 176.943 176.943 178.538 -1.595 RESID 122 (W): CA 61.452 61.452 61.664 -0.212 RESID 122 (W): CB 29.823 29.823 29.088 0.735 RESID 122 (W): H 7.873 7.873 7.798 0.075 RESID 123 (C): N 120.188 120.188 119.659 0.529 RESID 123 (C): HA 4.264 4.264 4.203 0.061 RESID 123 (C): C 176.875 176.875 176.892 -0.017 RESID 123 (C): CA 60.573 60.573 62.748 -2.175 RESID 123 (C): CB 25.642 25.642 27.206 -1.564 RESID 123 (C): H 8.271 8.271 7.854 0.417 RESID 124 (C): N 116.760 116.760 118.958 -2.198 RESID 124 (C): HA 3.880 3.880 4.034 -0.154 RESID 124 (C): C 175.810 175.810 177.182 -1.372 RESID 124 (C): CA 65.646 65.646 64.727 0.919 RESID 124 (C): CB 28.069 28.069 27.467 0.602 RESID 124 (C): H 8.208 8.208 7.790 0.418 RESID 125 (I): N 121.167 121.167 121.131 0.036 RESID 125 (I): HA 3.580 3.580 3.775 -0.195 RESID 125 (I): C 179.302 179.302 177.744 1.558 RESID 125 (I): CA 67.663 67.663 65.873 1.790 RESID 125 (I): CB 37.988 37.988 37.416 0.572 RESID 125 (I): H 8.073 8.073 7.842 0.231 RESID 126 (D): N 124.812 124.812 120.280 4.532 RESID 126 (D): HA 4.622 4.622 4.449 0.173 RESID 126 (D): C 178.091 178.091 179.015 -0.924 RESID 126 (D): CA 58.885 58.885 57.486 1.399 RESID 126 (D): CB 40.408 40.408 40.303 0.105 RESID 126 (D): H 8.778 8.778 7.806 0.972 RESID 127 (L): N 122.531 122.531 119.984 2.547 RESID 127 (L): HA 3.841 3.841 3.780 0.061 RESID 127 (L): C 179.582 179.582 178.930 0.652 RESID 127 (L): CA 58.632 58.632 57.788 0.844 RESID 127 (L): CB 42.680 42.680 41.585 1.095 RESID 127 (L): H 8.888 8.888 7.370 1.518 RESID 128 (I): N 121.311 121.311 119.023 2.288 RESID 128 (I): HA 3.938 3.938 3.719 0.219 RESID 128 (I): C 176.725 176.725 178.137 -1.412 RESID 128 (I): CA 60.922 60.922 64.748 -3.825 RESID 128 (I): CB 38.971 38.971 37.209 1.762 RESID 128 (I): H 7.469 7.469 7.918 -0.449 RESID 129 (N): N 122.727 122.727 118.447 4.280 RESID 129 (N): HA 4.582 4.582 4.439 0.143 RESID 129 (N): C 177.132 177.132 177.442 -0.310 RESID 129 (N): CA 52.982 52.982 57.241 -4.259 RESID 129 (N): CB 38.792 38.792 38.289 0.503 RESID 129 (N): H 8.173 8.173 8.195 -0.022 RESID 130 (I): N 120.527 120.527 121.396 -0.869 RESID 130 (I): HA 4.305 4.305 3.070 1.235 RESID 130 (I): C 175.796 175.796 177.475 -1.679 RESID 130 (I): CA 61.246 61.246 64.456 -3.210 RESID 130 (I): CB 38.797 38.797 37.215 1.582 RESID 130 (I): H 8.096 8.096 7.407 0.689 RESID 131 (D): N 122.165 122.165 121.739 0.426 RESID 131 (D): HA 4.416 4.416 4.061 0.355 RESID 131 (D): C 176.750 176.750 178.408 -1.658 RESID 131 (D): CA 55.955 55.955 58.067 -2.112 RESID 131 (D): CB 41.117 41.117 40.726 0.391 RESID 131 (D): H 8.157 8.157 7.783 0.374 RESID 132 (K): N 119.537 119.537 118.140 1.397 RESID 132 (K): HA 4.373 4.373 3.965 0.408 RESID 132 (K): C 176.405 176.405 178.388 -1.983 RESID 132 (K): CA 55.699 55.699 59.221 -3.522 RESID 132 (K): CB 32.822 32.822 32.170 0.651 RESID 132 (K): H 8.023 8.023 7.746 0.277 RESID 133 (L): N 120.242 120.242 120.323 -0.081 RESID 133 (L): HA 4.158 4.158 4.311 -0.153 RESID 133 (L): C 178.449 178.449 179.818 -1.369 RESID 133 (L): CA 57.538 57.538 58.255 -0.717 RESID 133 (L): CB 41.572 41.572 42.882 -1.310 RESID 133 (L): H 8.024 8.024 7.859 0.165 RESID 134 (Q): N 117.985 117.985 117.895 0.090 RESID 134 (Q): HA 4.018 4.018 3.869 0.149 RESID 134 (Q): C 179.500 179.500 177.021 2.479 RESID 134 (Q): CA 58.175 58.175 57.974 0.201 RESID 134 (Q): CB 29.102 29.102 28.308 0.794 RESID 134 (Q): H 8.536 8.536 8.363 0.173 RESID 135 (W): N 115.550 115.550 115.941 -0.391 RESID 135 (W): HA 4.991 4.991 4.933 0.058 RESID 135 (W): C 175.170 175.170 175.343 -0.173 RESID 135 (W): CA 59.426 59.426 56.027 3.399 RESID 135 (W): CB 26.894 26.894 28.279 -1.385 RESID 135 (W): H 7.727 7.727 7.399 0.328 RESID 136 (K): N 119.841 119.841 120.643 -0.802 RESID 136 (K): HA 3.830 3.830 4.065 -0.235 RESID 136 (K): C 178.330 178.330 178.768 -0.438 RESID 136 (K): CA 60.194 60.194 60.244 -0.050 RESID 136 (K): CB 32.902 32.902 32.463 0.439 RESID 136 (K): H 6.580 6.580 7.661 -1.081 RESID 137 (E): N 115.250 115.250 115.841 -0.591 RESID 137 (E): HA 4.177 4.177 4.163 0.014 RESID 137 (E): C 176.698 176.698 177.266 -0.568 RESID 137 (E): CA 57.766 57.766 58.219 -0.453 RESID 137 (E): CB 29.221 29.221 29.017 0.204 RESID 137 (E): H 8.549 8.549 8.777 -0.228 RESID 138 (N): N 116.578 116.578 115.868 0.710 RESID 138 (N): HA 4.943 4.943 4.738 0.205 RESID 138 (N): C 173.448 173.448 174.379 -0.931 RESID 138 (N): CA 52.681 52.681 53.457 -0.776 RESID 138 (N): CB 40.833 40.833 39.677 1.156 RESID 138 (N): H 8.337 8.337 7.689 0.648 RESID 139 (I): N 120.835 120.835 119.498 1.337 RESID 139 (I): HA 4.339 4.339 4.292 0.047 RESID 139 (I): C 175.219 175.219 175.041 0.178 RESID 139 (I): CA 60.867 60.867 60.514 0.353 RESID 139 (I): CB 40.270 40.270 39.890 0.380 RESID 139 (I): H 7.138 7.138 7.228 -0.090 RESID 140 (M): N 123.319 123.319 122.215 1.104 RESID 140 (M): HA 4.324 4.324 4.506 -0.182 RESID 140 (M): C 177.931 177.931 177.063 0.868 RESID 140 (M): CA 58.511 58.511 55.415 3.096 RESID 140 (M): CB 65.156 65.156 64.541 0.615 RESID 140 (M): H 8.714 8.714 8.376 0.338 RESID 141 (L): N 120.610 120.610 123.862 -3.252 RESID 141 (L): HA 4.047 4.047 4.070 -0.023 RESID 141 (L): C 177.281 177.281 179.098 -1.817 RESID 141 (L): CA 58.362 58.362 58.312 0.050 RESID 141 (L): H 8.333 8.333 8.906 -0.573 RESID 142 (D): N 121.268 121.268 121.376 -0.108 RESID 142 (D): HA 4.415 4.415 4.629 -0.214 RESID 142 (D): C 175.916 175.916 178.470 -2.554 RESID 142 (D): CA 54.678 54.678 58.370 -3.692 RESID 142 (D): CB 68.329 68.329 68.558 -0.229 RESID 142 (D): H 8.199 8.199 8.312 -0.113 RESID 143 (L): N 120.218 120.218 122.629 -2.411 RESID 143 (L): HA 4.108 4.108 4.129 -0.021 RESID 143 (L): C 176.205 176.205 178.756 -2.551 RESID 143 (L): CA 57.314 57.314 58.793 -1.479 RESID 143 (L): CB 39.700 39.700 41.696 -1.996 RESID 143 (L): H 7.858 7.858 8.112 -0.254 RESID 144 (I): N 121.582 121.582 125.873 -4.291 RESID 144 (I): HA 4.083 4.083 3.709 0.374 RESID 144 (I): C 177.130 177.130 177.765 -0.635 RESID 144 (I): CA 60.697 60.697 66.661 -5.964 RESID 144 (I): CB 38.565 38.565 37.709 0.856 RESID 144 (I): H 7.948 7.948 8.083 -0.135 RESID 145 (E): N 120.974 120.974 121.488 -0.514 RESID 145 (E): HA 4.049 4.049 4.211 -0.162 RESID 145 (E): C 179.664 179.664 178.515 1.149 RESID 145 (E): CA 59.673 59.673 59.688 -0.015 RESID 145 (E): CB 29.521 29.521 29.620 -0.099 RESID 145 (E): H 7.869 7.869 7.956 -0.087 RESID 146 (Q): N 118.520 118.520 119.980 -1.460 RESID 146 (Q): HA 4.034 4.034 4.038 -0.004 RESID 146 (Q): C 178.820 178.820 177.738 1.082 RESID 146 (Q): CA 58.720 58.720 58.947 -0.227 RESID 146 (Q): CB 29.312 29.312 28.039 1.273 RESID 146 (Q): H 8.407 8.407 7.476 0.931 RESID 147 (G): N 108.998 108.998 110.085 -1.087 RESID 147 (G): HA 3.471 3.471 3.689 -0.218 RESID 147 (G): C 175.794 175.794 176.451 -0.657 RESID 147 (G): CA 47.525 47.525 48.168 -0.643 RESID 147 (G): CB 41.801 41.801 41.270 0.531 RESID 147 (G): H 8.059 8.059 7.621 0.438 RESID 148 (D): N 124.022 124.022 118.813 5.209 RESID 148 (D): HA 4.342 4.342 4.126 0.216 RESID 148 (D): C 175.607 175.607 178.524 -2.917 RESID 148 (D): CA 57.252 57.252 57.459 -0.207 RESID 148 (D): CB 39.918 39.918 40.384 -0.466 RESID 148 (D): H 8.522 8.522 8.487 0.035 RESID 149 (E): N 121.333 121.333 119.965 1.368 RESID 149 (E): HA 4.008 4.008 3.951 0.057 RESID 149 (E): C 175.652 175.652 178.754 -3.102 RESID 149 (E): CA 59.394 59.394 59.637 -0.243 RESID 149 (E): CB 32.048 32.048 32.255 -0.207 RESID 149 (E): H 7.768 7.768 8.130 -0.362 RESID 150 (L): N 120.820 120.820 119.183 1.637 RESID 150 (L): HA 3.718 3.718 4.031 -0.313 RESID 150 (L): C 179.476 179.476 179.494 -0.018 RESID 150 (L): CA 57.656 57.656 57.867 -0.211 RESID 150 (L): CB 28.936 28.936 29.529 -0.593 RESID 150 (L): H 8.113 8.113 7.270 0.843 RESID 151 (Q): N 118.698 118.698 119.413 -0.715 RESID 151 (Q): HA 3.990 3.990 3.634 0.356 RESID 151 (Q): C 178.418 178.418 177.339 1.079 RESID 151 (Q): CA 58.570 58.570 59.882 -1.312 RESID 151 (Q): CB 38.409 38.409 37.459 0.950 RESID 151 (Q): H 8.282 8.282 7.686 0.596 RESID 152 (E): N 120.750 120.750 119.995 0.755 RESID 152 (E): HA 4.035 4.035 3.975 0.060 RESID 152 (E): C 178.916 178.916 178.887 0.029 RESID 152 (E): CA 59.223 59.223 59.344 -0.121 RESID 152 (E): CB 29.322 29.322 29.206 0.116 RESID 152 (E): H 7.499 7.499 8.279 -0.780 RESID 153 (V): N 120.317 120.317 120.767 -0.450 RESID 153 (V): HA 3.695 3.695 3.801 -0.106 RESID 153 (V): C 178.846 178.846 178.321 0.525 RESID 153 (V): CA 65.832 65.832 66.457 -0.625 RESID 153 (V): CB 31.921 31.921 31.814 0.107 RESID 153 (V): H 7.763 7.763 8.574 -0.811 RESID 154 (L): N 121.374 121.374 119.933 1.441 RESID 154 (L): HA 3.917 3.917 3.995 -0.078 RESID 154 (L): C 178.836 178.836 178.623 0.213 RESID 154 (L): CA 57.439 57.439 58.302 -0.863 RESID 154 (L): CB 41.797 41.797 41.009 0.788 RESID 154 (L): H 7.731 7.731 8.089 -0.358 RESID 155 (A): N 121.695 121.695 124.043 -2.348 RESID 155 (A): HA 4.145 4.145 3.849 0.296 RESID 155 (A): C 179.502 179.502 180.080 -0.578 RESID 155 (A): CA 54.175 54.175 55.497 -1.322 RESID 155 (A): CB 18.499 18.499 18.694 -0.195 RESID 155 (A): H 7.896 7.896 7.705 0.191 RESID 156 (M): N 117.652 117.652 118.843 -1.191 RESID 156 (M): HA 4.228 4.228 3.908 0.320 RESID 156 (M): C 177.366 177.366 178.206 -0.840 RESID 156 (M): CA 57.306 57.306 59.328 -2.022 RESID 156 (M): CB 32.373 32.373 32.550 -0.177 RESID 156 (M): H 7.778 7.778 8.254 -0.476 RESID 157 (N): N 117.853 117.853 117.487 0.366 RESID 157 (N): HA 4.588 4.588 4.209 0.379 RESID 157 (N): C 175.211 175.211 177.558 -2.347 RESID 157 (N): CA 54.068 54.068 57.448 -3.380 RESID 157 (N): CB 39.125 39.125 38.246 0.879 RESID 157 (N): H 8.009 8.009 8.346 -0.337 RESID 158 (N): N 117.684 117.684 117.571 0.113 RESID 158 (N): HA 4.612 4.612 4.318 0.294 RESID 158 (N): C 174.669 174.669 177.351 -2.682 RESID 158 (N): CA 53.554 53.554 56.202 -2.648 RESID 158 (N): CB 39.343 39.343 37.935 1.408 RESID 158 (N): H 7.951 7.951 8.796 -0.845 RESID 159 (N): N 119.399 119.399 117.206 2.193 RESID 159 (N): HA 4.583 4.583 4.435 0.148 RESID 159 (N): C 175.563 175.563 177.611 -2.048 RESID 159 (N): CA 53.901 53.901 56.255 -2.354 RESID 159 (N): CB 38.425 38.425 37.978 0.447 RESID 159 (N): H 8.319 8.319 7.618 0.701 RESID 160 (S): N 115.453 115.453 117.052 -1.599 RESID 160 (S): HA 4.324 4.324 4.054 0.270 RESID 160 (S): C 174.952 174.952 177.053 -2.101 RESID 160 (S): CA 58.851 58.851 61.352 -2.501 RESID 160 (S): CB 63.704 63.704 62.903 0.801 RESID 160 (S): H 8.297 8.297 7.477 0.820 RESID 161 (G): N 110.851 110.851 106.717 4.134 RESID 161 (G): HA 4.146 4.146 4.087 0.059 RESID 161 (G): C 173.974 173.974 177.790 -3.816 RESID 161 (G): CA 45.348 45.348 48.133 -2.785 RESID 161 (G): CB 42.245 42.245 41.786 0.459 RESID 161 (G): H 8.328 8.328 8.464 -0.136 RESID 162 (E): N 120.859 120.859 119.222 1.637 RESID 162 (E): HA 4.211 4.211 4.202 0.009 RESID 162 (E): C 177.522 177.522 177.708 -0.186 RESID 162 (E): CA 56.065 56.065 59.015 -2.950 RESID 162 (E): CB 29.852 29.852 29.169 0.683 RESID 162 (E): H 8.244 8.244 7.921 0.323 RESID 163 (L): N 124.226 124.226 117.585 6.641 RESID 163 (L): HA 3.889 3.889 4.353 -0.464 RESID 163 (L): C 178.043 178.043 176.779 1.264 RESID 163 (L): CA 57.163 57.163 54.431 2.732 RESID 163 (L): CB 41.840 41.840 42.188 -0.348 RESID 163 (L): H 8.337 8.337 7.665 0.672 RESID 164 (D): N 116.994 116.994 119.389 -2.395 RESID 164 (D): HA 4.327 4.327 4.263 0.064 RESID 164 (D): C 176.423 176.423 176.873 -0.450 RESID 164 (D): CA 55.427 55.427 54.841 0.586 RESID 164 (D): H 8.188 8.188 7.679 0.509 RESID 165 (D): N 118.967 118.967 119.192 -0.225 RESID 165 (D): HA 4.443 4.443 4.471 -0.028 RESID 165 (D): C 175.654 175.654 176.348 -0.694 RESID 165 (D): CA 54.707 54.707 55.128 -0.421 RESID 165 (D): CB 40.973 40.973 41.274 -0.301 RESID 165 (D): H 7.701 7.701 8.060 -0.359 RESID 166 (I): N 122.002 122.002 119.782 2.220 RESID 166 (I): HA 4.049 4.049 4.039 0.010 RESID 166 (I): C 175.180 175.180 175.172 0.008 RESID 166 (I): CA 60.396 60.396 59.828 0.568 RESID 166 (I): CB 39.185 39.185 37.600 1.585 RESID 166 (I): H 7.388 7.388 7.210 0.178 N HA C CA CB H RESID 3 (S): 1.291 -0.108 0.096 -1.277 -0.094 -0.470 RESID 4 (N): 3.598 -0.118 -0.909 -0.951 -0.025 0.281 RESID 5 (A): 0.083 -0.403 -0.467 0.481 -0.574 1.186 RESID 6 (A): -3.526 -0.275 0.807 0.324 -0.123 0.494 RESID 7 (R): 1.573 -0.258 0.957 -0.155 -0.830 -0.369 RESID 8 (V): 3.860 -0.451 -0.338 0.578 -0.297 0.002 RESID 9 (V): -0.502 -0.321 -0.277 1.477 0.932 0.766 RESID 10 (A): 1.046 -0.141 -2.746 -0.083 -0.566 -0.304 RESID 11 (T): 1.474 -0.186 -0.973 0.430 0.044 -0.400 RESID 12 (A): 0.934 -0.056 0.058 0.715 0.646 0.075 RESID 13 (K): -0.183 -0.045 1.738 -0.585 -0.042 0.305 RESID 14 (D): 2.299 -0.043 1.077 0.612 -0.419 -0.131 RESID 15 (F): 1.691 0.084 0.458 0.881 -1.496 0.446 RESID 16 (D): 1.862 -0.416 0.669 0.836 0.758 0.434 RESID 17 (K): -1.453 -0.076 0.631 -0.058 -0.041 0.110 RESID 18 (V): -6.694 0.442 0.469 -2.007 -1.004 -0.121 RESID 19 (G): 1.413 ----- 0.259 0.420 ----- 0.057 RESID 20 (L): 2.228 0.326 0.915 -0.457 0.287 -0.325 RESID 21 (G): -1.639 ----- 0.292 -0.124 ----- 0.073 RESID 22 (I): -0.827 0.198 -1.512 -3.536 -1.994 0.355 RESID 23 (I): 0.310 -0.100 -0.093 2.085 0.135 -0.720 RESID 24 (G): -4.594 ----- -0.703 0.919 ----- -0.462 RESID 25 (Y): 0.086 0.001 -1.110 0.286 0.213 -0.388 RESID 26 (Y): 0.132 -0.028 0.663 1.850 -0.719 -0.006 RESID 27 (L): -1.053 0.530 0.136 0.243 1.536 0.357 RESID 28 (Q): 1.061 -0.163 -0.956 1.593 0.410 -0.315 RESID 29 (L): 0.910 -0.137 1.737 0.947 0.688 0.595 RESID 30 (Y): -0.305 0.306 -1.318 -2.047 1.351 -0.071 RESID 31 (A): 0.592 -0.356 -0.367 0.430 -0.018 0.282 RESID 32 (V): -2.284 -0.181 -0.996 0.509 -0.064 0.358 RESID 33 (E): -1.014 -0.116 0.980 0.088 -0.652 -0.223 RESID 34 (L): 0.187 -0.110 1.110 -0.354 0.673 0.885 RESID 35 (I): 2.305 0.012 -0.315 0.171 1.172 0.692 RESID 36 (L): -4.054 -0.040 -0.289 -1.209 -1.094 0.577 RESID 37 (S): 2.384 -0.091 -0.489 0.532 -0.099 -0.366 RESID 38 (E): 2.404 0.031 0.300 -1.036 0.178 -0.324 RESID 39 (E): 2.858 -0.045 0.787 0.097 -0.161 -0.009 RESID 40 (D): -0.293 -0.073 -0.832 -0.950 -0.665 0.380 RESID 41 (R): -2.666 -0.201 0.747 -0.617 -1.941 -1.096 RESID 42 (S): 1.531 -0.390 0.389 0.696 -0.320 0.143 RESID 43 (Q): -0.222 0.064 0.462 -0.162 -0.822 0.234 RESID 44 (E): 0.240 -0.176 0.922 0.905 -0.554 0.286 RESID 45 (M): 2.960 0.256 -0.639 -1.641 -0.113 -0.216 RESID 46 (T): 4.191 -0.334 0.026 0.515 -0.332 -0.470 RESID 47 (A): 0.748 -0.102 0.119 0.335 -0.452 0.401 RESID 48 (L): 1.489 0.130 -0.480 0.167 -0.469 -0.034 RESID 49 (A): 0.348 -0.053 -0.632 0.701 -1.155 0.275 RESID 50 (T): -1.880 -0.058 -0.594 -0.474 0.270 0.297 RESID 51 (E): 1.550 0.203 1.009 0.025 -0.123 0.128 RESID 52 (L): 2.323 -0.130 -0.208 0.293 0.234 1.187 RESID 53 (L): 0.432 0.173 1.063 0.416 0.177 0.673 RESID 54 (D): 2.139 0.066 0.977 0.007 -0.708 0.074 RESID 55 (T): 3.901 -0.163 0.207 0.161 0.128 0.839 RESID 56 (I): 2.597 -0.062 -0.222 -0.065 0.943 0.480 RESID 57 (E): 0.509 0.053 0.136 -0.529 -0.172 0.002 RESID 58 (A): -0.473 -0.109 0.401 0.133 -0.559 -0.244 RESID 59 (F): 1.510 -0.060 -0.100 0.098 -0.336 -0.642 RESID 60 (K): -2.221 -0.144 1.280 0.558 -0.061 -0.732 RESID 61 (K): 0.986 -0.034 0.071 -0.498 0.321 -0.333 RESID 62 (E): 4.086 -0.102 0.924 0.114 -0.211 0.287 RESID 63 (I): 1.447 -0.468 0.709 1.116 -2.385 0.429 RESID 64 (G): -1.479 ----- 0.024 -0.917 ----- -0.537 RESID 65 (G): 0.775 ----- -0.452 0.461 ----- -0.404 RESID 66 (E): 2.444 0.046 0.281 -1.726 0.158 -0.372 RESID 67 (S): 5.689 -0.338 -0.808 -0.874 -0.132 -0.031 RESID 68 (E): -0.071 0.035 -1.711 -2.134 0.728 -0.592 RESID 69 (A): 3.227 -0.107 -0.745 -2.097 1.161 -0.043 RESID 70 (E): 3.433 0.105 2.226 -1.527 0.202 0.658 RESID 71 (D): 2.305 0.053 -0.315 -2.125 -0.480 0.797 RESID 72 (S): 2.641 -0.391 1.633 1.258 0.567 0.052 RESID 73 (D): -2.173 -0.238 0.697 -0.056 0.964 -0.496 RESID 74 (K): 3.210 -0.272 -0.856 -0.672 -1.370 0.693 RESID 75 (S): 0.754 -0.066 -0.549 -0.559 -0.158 0.126 RESID 76 (L): 0.507 0.069 0.592 -0.884 -0.221 0.278 RESID 77 (H): 1.846 0.187 0.603 -1.560 0.497 -0.159 RESID 78 (V): 1.400 -0.186 -0.316 0.021 -0.128 0.462 RESID 79 (M): 0.341 -0.128 2.680 0.078 1.719 0.200 RESID 80 (N): -0.101 -0.306 1.150 0.221 0.661 -0.309 RESID 81 (T): -0.955 -0.028 -1.078 0.017 0.087 0.051 RESID 82 (L): -1.174 -0.087 -0.696 -1.134 0.346 0.082 RESID 83 (I): 3.129 -0.175 -1.079 -0.500 -0.494 0.288 RESID 84 (H): 0.145 0.095 -0.001 -0.571 0.989 -1.385 RESID 85 (D): 2.555 -0.194 -1.340 -0.195 0.181 0.523 RESID 86 (Q): -4.186 -0.183 0.255 -0.873 0.341 0.252 RESID 87 (E): 2.156 0.298 0.130 -0.707 -0.238 0.083 RESID 88 (K): 0.031 -0.256 -1.289 0.729 -0.083 -0.126 RESID 89 (A): 0.461 -0.309 -1.449 0.802 0.721 0.513 RESID 90 (K): -1.216 1.382 -0.764 0.027 1.405 -0.699 RESID 91 (I): -1.458 -0.196 0.550 -1.326 -0.323 -0.094 RESID 92 (Y): 1.575 -0.005 0.163 -0.214 0.773 0.810 RESID 93 (M): -2.258 -0.123 2.415 -0.573 -1.392 -0.428 RESID 94 (L): 4.500 -0.059 -0.429 0.074 0.719 0.368 RESID 95 (N): 3.103 -0.107 0.837 0.281 ----- 0.821 RESID 96 (F): 1.868 0.220 0.704 0.293 ----- 0.191 RESID 97 (T): 0.128 -0.377 -0.592 0.641 -0.443 -0.418 RESID 98 (M): -0.963 0.063 -0.590 0.185 0.405 0.121 RESID 99 (S): -1.913 -0.096 -0.567 0.819 0.325 -0.383 RESID 100 (L): 1.125 -0.112 -0.795 0.704 0.191 -0.278 RESID 101 (Y): 0.969 0.015 -0.711 -0.019 2.486 0.048 RESID 102 (N): 1.655 -0.036 1.530 -0.207 ----- -0.079 RESID 103 (E): -0.846 0.035 0.164 -0.282 -0.167 -0.295 RESID 104 (K): 1.484 0.028 -0.649 -1.923 -2.997 0.682 RESID 105 (L): 1.944 -0.122 1.482 0.501 1.034 0.751 RESID 106 (K): -0.168 0.222 -0.347 0.680 -0.100 -0.904 RESID 107 (Q): 2.910 -0.130 -0.660 0.212 -1.219 0.040 RESID 108 (L): 1.746 -0.701 0.596 0.720 0.135 0.895 RESID 109 (K): 2.059 0.079 0.773 0.044 -0.087 -0.328 RESID 110 (D): 3.548 -0.382 2.249 1.406 -0.651 0.165 RESID 111 (G): 3.860 ----- ----- -2.387 ----- 1.211 RESID 112 (P): ----- 0.548 -0.679 -1.593 2.790 ----- RESID 113 (W): 0.500 -0.163 -0.739 1.457 -4.256 0.127 RESID 114 (D): 2.827 0.155 0.959 -0.552 1.116 -1.164 RESID 115 (V): -1.843 0.034 -0.270 0.240 -0.417 -0.190 RESID 116 (M): 1.753 0.142 1.144 -1.418 -1.776 -0.274 RESID 117 (L): 5.426 0.005 0.029 -0.053 -1.234 -0.776 RESID 118 (K): -0.475 -0.124 -0.810 0.464 0.054 -0.148 RESID 119 (R): -0.327 -0.068 0.938 0.052 -0.356 0.292 RESID 120 (S): 1.062 0.062 -0.481 1.147 0.372 0.488 RESID 121 (L): 2.074 0.015 0.637 0.968 -0.547 0.108 RESID 122 (W): 1.261 -0.004 -1.595 -0.212 0.735 0.075 RESID 123 (C): 0.529 0.061 -0.017 -2.175 -1.564 0.417 RESID 124 (C): -2.198 -0.154 -1.372 0.919 0.602 0.418 RESID 125 (I): 0.036 -0.195 1.558 1.790 0.572 0.231 RESID 126 (D): 4.532 0.173 -0.924 1.399 0.105 0.972 RESID 127 (L): 2.547 0.061 0.652 0.844 1.095 1.518 RESID 128 (I): 2.288 0.219 -1.412 -3.825 1.762 -0.449 RESID 129 (N): 4.280 0.143 -0.310 -4.259 0.503 -0.022 RESID 130 (I): -0.869 1.235 -1.679 -3.210 1.582 0.689 RESID 131 (D): 0.426 0.355 -1.658 -2.112 0.391 0.374 RESID 132 (K): 1.397 0.408 -1.983 -3.522 0.651 0.277 RESID 133 (L): -0.081 -0.153 -1.369 -0.717 -1.310 0.165 RESID 134 (Q): 0.090 0.149 2.479 0.201 0.794 0.173 RESID 135 (W): -0.391 0.058 -0.173 3.399 -1.385 0.328 RESID 136 (K): -0.802 -0.235 -0.438 -0.050 0.439 -1.081 RESID 137 (E): -0.591 0.014 -0.568 -0.453 0.204 -0.228 RESID 138 (N): 0.710 0.205 -0.931 -0.776 1.156 0.648 RESID 139 (I): 1.337 0.047 0.178 0.353 0.380 -0.090 RESID 140 (M): 1.104 -0.182 0.868 3.096 0.615 0.338 RESID 141 (L): -3.252 -0.023 -1.817 0.050 ----- -0.573 RESID 142 (D): -0.108 -0.214 -2.554 -3.692 -0.229 -0.113 RESID 143 (L): -2.411 -0.021 -2.551 -1.479 -1.996 -0.254 RESID 144 (I): -4.291 0.374 -0.635 -5.964 0.856 -0.135 RESID 145 (E): -0.514 -0.162 1.149 -0.015 -0.099 -0.087 RESID 146 (Q): -1.460 -0.004 1.082 -0.227 1.273 0.931 RESID 147 (G): -1.087 -0.218 -0.657 -0.643 0.531 0.438 RESID 148 (D): 5.209 0.216 -2.917 -0.207 -0.466 0.035 RESID 149 (E): 1.368 0.057 -3.102 -0.243 -0.207 -0.362 RESID 150 (L): 1.637 -0.313 -0.018 -0.211 -0.593 0.843 RESID 151 (Q): -0.715 0.356 1.079 -1.312 0.950 0.596 RESID 152 (E): 0.755 0.060 0.029 -0.121 0.116 -0.780 RESID 153 (V): -0.450 -0.106 0.525 -0.625 0.107 -0.811 RESID 154 (L): 1.441 -0.078 0.213 -0.863 0.788 -0.358 RESID 155 (A): -2.348 0.296 -0.578 -1.322 -0.195 0.191 RESID 156 (M): -1.191 0.320 -0.840 -2.022 -0.177 -0.476 RESID 157 (N): 0.366 0.379 -2.347 -3.380 0.879 -0.337 RESID 158 (N): 0.113 0.294 -2.682 -2.648 1.408 -0.845 RESID 159 (N): 2.193 0.148 -2.048 -2.354 0.447 0.701 RESID 160 (S): -1.599 0.270 -2.101 -2.501 0.801 0.820 RESID 161 (G): 4.134 0.059 -3.816 -2.785 0.459 -0.136 RESID 162 (E): 1.637 0.009 -0.186 -2.950 0.683 0.323 RESID 163 (L): 6.641 -0.464 1.264 2.732 -0.348 0.672 RESID 164 (D): -2.395 0.064 -0.450 0.586 ----- 0.509 RESID 165 (D): -0.225 -0.028 -0.694 -0.421 -0.301 -0.359 RESID 166 (I): 2.220 0.010 0.008 0.568 1.585 0.178 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 195 Average Difference: -0.576 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 206 Average Difference: 0.003 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 194 Average Difference: 0.066 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 199 Average Difference: 0.213 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 177 Average Difference: -0.055 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 196 Average Difference: -0.089 +/- 0.487 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 124.712 -2.267 RESID 2 (A): HA 4.045 4.045 4.007 0.038 RESID 2 (A): C 179.992 179.992 178.852 1.140 RESID 2 (A): CA 55.140 55.140 54.794 0.346 RESID 2 (A): CB 18.482 18.482 17.999 0.483 RESID 2 (A): H 8.545 8.545 8.495 0.050 RESID 3 (S): N 115.544 115.544 114.377 1.167 RESID 3 (S): HA 4.030 4.030 4.106 -0.076 RESID 3 (S): C 176.584 176.584 176.622 -0.038 RESID 3 (S): CA 60.748 60.748 61.510 -0.762 RESID 3 (S): CB 62.416 62.416 62.670 -0.254 RESID 3 (S): H 8.009 8.009 8.473 -0.464 RESID 4 (N): N 123.103 123.103 119.034 4.069 RESID 4 (N): HA 4.318 4.318 4.465 -0.147 RESID 4 (N): C 176.215 176.215 177.295 -1.080 RESID 4 (N): CA 55.580 55.580 55.754 -0.174 RESID 4 (N): CB 38.154 38.154 37.851 0.303 RESID 4 (N): H 7.965 7.965 7.662 0.303 RESID 5 (A): N 122.314 122.314 122.235 0.079 RESID 5 (A): HA 3.560 3.560 3.988 -0.428 RESID 5 (A): C 178.543 178.543 179.271 -0.728 RESID 5 (A): CA 55.774 55.774 54.908 0.865 RESID 5 (A): CB 17.638 17.638 17.982 -0.344 RESID 5 (A): H 8.721 8.721 7.451 1.270 RESID 6 (A): N 117.886 117.886 121.541 -3.655 RESID 6 (A): HA 3.784 3.784 4.003 -0.219 RESID 6 (A): C 180.378 180.378 179.546 0.832 RESID 6 (A): CA 55.240 55.240 54.987 0.253 RESID 6 (A): CB 17.890 17.890 17.954 -0.064 RESID 6 (A): H 7.891 7.891 7.368 0.523 RESID 7 (R): N 120.992 120.992 119.240 1.752 RESID 7 (R): HA 3.770 3.770 4.041 -0.271 RESID 7 (R): C 179.531 179.531 178.552 0.979 RESID 7 (R): CA 59.249 59.249 59.398 -0.149 RESID 7 (R): CB 29.546 29.546 30.379 -0.833 RESID 7 (R): H 7.503 7.503 7.611 -0.108 RESID 8 (V): N 123.707 123.707 119.463 4.244 RESID 8 (V): HA 3.285 3.285 3.832 -0.547 RESID 8 (V): C 177.740 177.740 178.261 -0.521 RESID 8 (V): CA 67.839 67.839 65.917 1.922 RESID 8 (V): CB 31.516 31.516 31.045 0.471 RESID 8 (V): H 8.176 8.176 7.940 0.236 RESID 9 (V): N 119.893 119.893 120.526 -0.633 RESID 9 (V): HA 3.286 3.286 3.468 -0.182 RESID 9 (V): C 177.535 177.535 177.938 -0.403 RESID 9 (V): CA 67.549 67.549 67.325 0.224 RESID 9 (V): CB 31.683 31.683 31.221 0.462 RESID 9 (V): H 8.329 8.329 7.780 0.549 RESID 10 (A): N 122.541 122.541 121.408 1.133 RESID 10 (A): HA 3.971 3.971 4.075 -0.104 RESID 10 (A): C 177.093 177.093 179.682 -2.589 RESID 10 (A): CA 55.448 55.448 55.501 -0.053 RESID 10 (A): CB 17.791 17.791 18.310 -0.519 RESID 10 (A): H 7.802 7.802 8.065 -0.263 RESID 11 (T): N 116.946 116.946 115.919 1.027 RESID 11 (T): HA 3.821 3.821 4.002 -0.181 RESID 11 (T): C 175.702 175.702 176.732 -1.030 RESID 11 (T): CA 66.531 66.531 66.347 0.184 RESID 11 (T): CB 68.493 68.493 68.381 0.112 RESID 11 (T): H 8.187 8.187 8.516 -0.329 RESID 12 (A): N 125.357 125.357 124.083 1.274 RESID 12 (A): HA 4.003 4.003 4.063 -0.060 RESID 12 (A): C 179.401 179.401 179.347 0.054 RESID 12 (A): CA 56.083 56.083 55.339 0.744 RESID 12 (A): CB 18.855 18.855 18.181 0.674 RESID 12 (A): H 8.641 8.641 8.561 0.080 RESID 13 (K): N 117.246 117.246 117.155 0.091 RESID 13 (K): HA 3.964 3.964 4.076 -0.112 RESID 13 (K): C 180.132 180.132 178.385 1.747 RESID 13 (K): CA 58.991 58.991 59.358 -0.367 RESID 13 (K): CB 32.014 32.014 32.043 -0.029 RESID 13 (K): H 7.961 7.961 7.674 0.287 RESID 14 (D): N 122.162 122.162 119.676 2.486 RESID 14 (D): HA 4.355 4.355 4.416 -0.061 RESID 14 (D): C 179.394 179.394 178.319 1.075 RESID 14 (D): CA 57.524 57.524 56.920 0.604 RESID 14 (D): CB 39.984 39.984 40.366 -0.382 RESID 14 (D): H 7.702 7.702 7.773 -0.071 RESID 15 (F): N 119.552 119.552 118.302 1.250 RESID 15 (F): HA 4.307 4.307 4.192 0.115 RESID 15 (F): C 178.383 178.383 177.961 0.422 RESID 15 (F): CA 62.313 62.313 61.744 0.569 RESID 15 (F): CB 37.340 37.340 38.834 -1.494 RESID 15 (F): H 7.970 7.970 7.634 0.336 RESID 16 (D): N 121.464 121.464 119.759 1.705 RESID 16 (D): HA 4.016 4.016 4.480 -0.464 RESID 16 (D): C 179.923 179.923 179.471 0.452 RESID 16 (D): CA 58.030 58.030 57.311 0.719 RESID 16 (D): CB 41.407 41.407 40.186 1.221 RESID 16 (D): H 8.259 8.259 7.864 0.395 RESID 17 (K): N 118.806 118.806 120.078 -1.272 RESID 17 (K): HA 4.047 4.047 4.107 -0.061 RESID 17 (K): C 178.432 178.432 178.348 0.084 RESID 17 (K): CA 59.018 59.018 58.901 0.117 RESID 17 (K): CB 32.592 32.592 32.533 0.059 RESID 17 (K): H 7.842 7.842 7.973 -0.131 RESID 18 (V): N 110.416 110.416 116.648 -6.232 RESID 18 (V): HA 4.523 4.523 4.010 0.513 RESID 18 (V): C 176.089 176.089 176.041 0.048 RESID 18 (V): CA 60.797 60.797 62.975 -2.179 RESID 18 (V): CB 31.194 31.194 32.430 -1.236 RESID 18 (V): H 7.198 7.198 7.775 -0.577 RESID 19 (G): N 109.008 109.008 107.971 1.037 RESID 19 (G): C 175.070 175.070 174.501 0.569 RESID 19 (G): CA 45.842 45.842 45.384 0.458 RESID 19 (G): H 7.731 7.731 7.641 0.090 RESID 20 (L): N 125.244 125.244 123.046 2.198 RESID 20 (L): HA 4.938 4.938 4.646 0.292 RESID 20 (L): C 177.890 177.890 176.914 0.976 RESID 20 (L): CA 52.674 52.674 53.237 -0.563 RESID 20 (L): CB 40.239 40.239 40.155 0.084 RESID 20 (L): H 8.102 8.102 8.391 -0.289 RESID 21 (G): N 108.031 108.031 110.227 -2.196 RESID 21 (G): C 176.174 176.174 175.914 0.260 RESID 21 (G): CA 47.352 47.352 47.407 -0.055 RESID 21 (G): H 8.046 8.046 8.051 -0.005 RESID 22 (I): N 121.173 121.173 121.830 -0.657 RESID 22 (I): HA 3.944 3.944 3.727 0.217 RESID 22 (I): C 176.119 176.119 177.642 -1.523 RESID 22 (I): CA 61.179 61.179 64.723 -3.544 RESID 22 (I): CB 35.934 35.934 37.757 -1.823 RESID 22 (I): H 8.395 8.395 8.112 0.283 RESID 23 (I): N 120.647 120.647 119.923 0.724 RESID 23 (I): HA 3.713 3.713 3.777 -0.064 RESID 23 (I): C 178.458 178.458 178.682 -0.224 RESID 23 (I): CA 64.266 64.266 62.487 1.779 RESID 23 (I): CB 36.272 36.272 36.229 0.043 RESID 23 (I): H 6.824 6.824 7.335 -0.511 RESID 24 (G): N 103.326 103.326 107.810 -4.484 RESID 24 (G): C 174.914 174.914 175.600 -0.686 RESID 24 (G): CA 47.998 47.998 47.019 0.980 RESID 24 (G): H 7.412 7.412 7.939 -0.527 RESID 25 (Y): N 124.188 124.188 124.070 0.118 RESID 25 (Y): HA 3.734 3.734 3.755 -0.021 RESID 25 (Y): C 176.055 176.055 177.185 -1.130 RESID 25 (Y): CA 60.962 60.962 60.749 0.213 RESID 25 (Y): CB 37.888 37.888 37.724 0.165 RESID 25 (Y): H 7.861 7.861 8.223 -0.362 RESID 26 (Y): N 117.390 117.390 117.301 0.089 RESID 26 (Y): HA 3.881 3.881 3.914 -0.033 RESID 26 (Y): C 178.653 178.653 177.933 0.720 RESID 26 (Y): CA 64.270 64.270 62.464 1.806 RESID 26 (Y): CB 37.453 37.453 38.191 -0.738 RESID 26 (Y): H 7.594 7.594 7.567 0.027 RESID 27 (L): N 118.536 118.536 119.394 -0.858 RESID 27 (L): HA 4.277 4.277 3.780 0.497 RESID 27 (L): C 179.025 179.025 178.912 0.113 RESID 27 (L): CA 58.382 58.382 58.197 0.185 RESID 27 (L): CB 42.595 42.595 40.969 1.626 RESID 27 (L): H 8.226 8.226 7.760 0.466 RESID 28 (Q): N 119.110 119.110 117.983 1.127 RESID 28 (Q): HA 3.665 3.665 3.812 -0.147 RESID 28 (Q): C 177.406 177.406 178.367 -0.961 RESID 28 (Q): CA 60.626 60.626 59.003 1.623 RESID 28 (Q): CB 28.959 28.959 28.542 0.417 RESID 28 (Q): H 8.007 8.007 8.192 -0.185 RESID 29 (L): N 121.623 121.623 121.117 0.506 RESID 29 (L): HA 3.718 3.718 3.861 -0.143 RESID 29 (L): C 179.706 179.706 177.979 1.727 RESID 29 (L): CA 58.382 58.382 57.174 1.208 RESID 29 (L): CB 42.114 42.114 41.540 0.574 RESID 29 (L): H 7.938 7.938 7.363 0.575 RESID 30 (Y): N 120.084 120.084 120.397 -0.313 RESID 30 (Y): HA 4.132 4.132 3.814 0.318 RESID 30 (Y): C 175.611 175.611 176.901 -1.290 RESID 30 (Y): CA 58.951 58.951 60.156 -1.204 RESID 30 (Y): CB 39.302 39.302 37.859 1.443 RESID 30 (Y): H 7.974 7.974 8.226 -0.252 RESID 31 (A): N 121.802 121.802 120.941 0.861 RESID 31 (A): HA 3.343 3.343 3.568 -0.225 RESID 31 (A): C 178.911 178.911 179.413 -0.502 RESID 31 (A): CA 55.429 55.429 54.759 0.670 RESID 31 (A): CB 17.895 17.895 17.909 -0.014 RESID 31 (A): H 8.504 8.504 8.203 0.301 RESID 32 (V): N 116.528 116.528 118.312 -1.784 RESID 32 (V): HA 3.249 3.249 3.459 -0.210 RESID 32 (V): C 176.963 176.963 177.880 -0.917 RESID 32 (V): CA 67.723 67.723 66.714 1.009 RESID 32 (V): CB 31.403 31.403 31.040 0.363 RESID 32 (V): H 8.027 8.027 7.584 0.443 RESID 33 (E): N 118.609 118.609 119.386 -0.777 RESID 33 (E): HA 3.804 3.804 4.003 -0.199 RESID 33 (E): C 180.234 180.234 179.345 0.889 RESID 33 (E): CA 59.446 59.446 59.265 0.181 RESID 33 (E): CB 28.711 28.711 28.976 -0.265 RESID 33 (E): H 7.299 7.299 7.437 -0.138 RESID 34 (L): N 120.831 120.831 120.533 0.298 RESID 34 (L): HA 3.702 3.702 3.970 -0.268 RESID 34 (L): C 180.024 180.024 179.228 0.796 RESID 34 (L): CA 57.815 57.815 57.898 -0.083 RESID 34 (L): CB 42.097 42.097 41.313 0.784 RESID 34 (L): H 8.168 8.168 7.101 1.067 RESID 35 (I): N 120.733 120.733 119.112 1.621 RESID 35 (I): HA 3.589 3.589 3.620 -0.031 RESID 35 (I): C 178.501 178.501 179.092 -0.591 RESID 35 (I): CA 65.363 65.363 65.191 0.172 RESID 35 (I): CB 38.960 38.960 37.976 0.984 RESID 35 (I): H 8.064 8.064 7.355 0.709 RESID 36 (L): N 115.519 115.519 119.363 -3.844 RESID 36 (L): HA 3.958 3.958 3.988 -0.030 RESID 36 (L): C 178.244 178.244 178.453 -0.209 RESID 36 (L): CA 56.069 56.069 57.432 -1.363 RESID 36 (L): CB 40.528 40.528 41.613 -1.085 RESID 36 (L): H 8.370 8.370 7.895 0.475 RESID 37 (S): N 113.976 113.976 111.349 2.627 RESID 37 (S): HA 4.197 4.197 4.274 -0.077 RESID 37 (S): C 173.934 173.934 174.192 -0.258 RESID 37 (S): CA 60.204 60.204 59.622 0.582 RESID 37 (S): CB 63.507 63.507 63.632 -0.125 RESID 37 (S): H 7.523 7.523 7.859 -0.336 RESID 38 (E): N 123.219 123.219 121.696 1.523 RESID 38 (E): HA 4.426 4.426 4.326 0.100 RESID 38 (E): C 175.767 175.767 176.456 -0.689 RESID 38 (E): CA 55.046 55.046 56.005 -0.959 RESID 38 (E): CB 30.395 30.395 30.356 0.039 RESID 38 (E): H 7.185 7.185 7.492 -0.307 RESID 39 (E): N 126.955 126.955 123.705 3.250 RESID 39 (E): HA 3.985 3.985 4.119 -0.134 RESID 39 (E): C 176.861 176.861 176.095 0.766 RESID 39 (E): CA 58.331 58.331 58.262 0.069 RESID 39 (E): CB 30.008 30.008 29.864 0.144 RESID 39 (E): H 8.632 8.632 8.562 0.070 RESID 40 (D): N 119.763 119.763 120.553 -0.790 RESID 40 (D): HA 4.616 4.616 4.718 -0.102 RESID 40 (D): C 174.989 174.989 175.408 -0.419 RESID 40 (D): CA 53.281 53.281 53.646 -0.365 RESID 40 (D): CB 39.814 39.814 40.836 -1.022 RESID 40 (D): H 8.560 8.560 8.146 0.414 RESID 41 (R): N 119.595 119.595 123.289 -3.694 RESID 41 (R): HA 4.390 4.390 4.525 -0.135 RESID 41 (R): C 175.553 175.553 175.203 0.350 RESID 41 (R): CA 54.707 54.707 55.284 -0.577 RESID 41 (R): CB 31.865 31.865 33.212 -1.347 RESID 41 (R): H 7.443 7.443 8.456 -1.013 RESID 42 (S): N 119.463 119.463 119.427 0.036 RESID 42 (S): HA 4.381 4.381 4.509 -0.128 RESID 42 (S): C 175.361 175.361 175.571 -0.210 RESID 42 (S): CA 57.137 57.137 57.867 -0.730 RESID 42 (S): CB 65.166 65.166 64.365 0.801 RESID 42 (S): H 8.556 8.556 8.571 -0.015 RESID 43 (Q): N 122.535 122.535 122.378 0.157 RESID 43 (Q): HA 4.018 4.018 3.911 0.107 RESID 43 (Q): C 178.768 178.768 178.221 0.547 RESID 43 (Q): CA 59.073 59.073 59.885 -0.812 RESID 43 (Q): CB 27.871 27.871 28.511 -0.640 RESID 43 (Q): H 9.087 9.087 8.969 0.118 RESID 44 (E): N 120.308 120.308 119.713 0.595 RESID 44 (E): HA 3.982 3.982 4.143 -0.161 RESID 44 (E): C 179.737 179.737 178.874 0.863 RESID 44 (E): CA 60.142 60.142 59.147 0.995 RESID 44 (E): CB 28.801 28.801 29.136 -0.335 RESID 44 (E): H 8.958 8.958 8.768 0.190 RESID 45 (M): N 120.968 120.968 118.007 2.961 RESID 45 (M): HA 4.432 4.432 4.214 0.218 RESID 45 (M): C 178.153 178.153 178.746 -0.593 RESID 45 (M): CA 57.117 57.117 58.976 -1.859 RESID 45 (M): CB 32.517 32.517 32.484 0.033 RESID 45 (M): H 7.740 7.740 7.950 -0.210 RESID 46 (T): N 120.159 120.159 116.504 3.655 RESID 46 (T): HA 3.620 3.620 3.928 -0.308 RESID 46 (T): C 176.389 176.389 176.156 0.233 RESID 46 (T): CA 67.416 67.416 67.469 -0.053 RESID 46 (T): CB 68.208 68.208 68.446 -0.238 RESID 46 (T): H 8.190 8.190 8.623 -0.433 RESID 47 (A): N 124.729 124.729 123.742 0.987 RESID 47 (A): HA 4.060 4.060 4.230 -0.170 RESID 47 (A): C 179.554 179.554 179.270 0.284 RESID 47 (A): CA 55.195 55.195 54.699 0.496 RESID 47 (A): CB 17.654 17.654 18.276 -0.623 RESID 47 (A): H 8.292 8.292 7.829 0.463 RESID 48 (L): N 122.244 122.244 121.032 1.212 RESID 48 (L): HA 4.195 4.195 4.070 0.125 RESID 48 (L): C 178.022 178.022 178.527 -0.505 RESID 48 (L): CA 57.695 57.695 57.553 0.142 RESID 48 (L): CB 41.236 41.236 41.688 -0.452 RESID 48 (L): H 7.723 7.723 7.998 -0.275 RESID 49 (A): N 120.883 120.883 120.220 0.663 RESID 49 (A): HA 3.854 3.854 3.910 -0.056 RESID 49 (A): C 178.770 178.770 179.388 -0.618 RESID 49 (A): CA 55.836 55.836 55.151 0.685 RESID 49 (A): CB 17.137 17.137 18.181 -1.044 RESID 49 (A): H 8.210 8.210 8.020 0.190 RESID 50 (T): N 113.676 113.676 114.809 -1.133 RESID 50 (T): HA 3.765 3.765 3.909 -0.144 RESID 50 (T): C 175.836 175.836 176.276 -0.440 RESID 50 (T): CA 66.975 66.975 67.619 -0.644 RESID 50 (T): CB 68.976 68.976 68.395 0.581 RESID 50 (T): H 7.891 7.891 7.615 0.276 RESID 51 (E): N 123.445 123.445 122.576 0.869 RESID 51 (E): HA 4.221 4.221 4.025 0.196 RESID 51 (E): C 179.906 179.906 178.738 1.168 RESID 51 (E): CA 59.436 59.436 59.292 0.144 RESID 51 (E): CB 29.498 29.498 29.549 -0.051 RESID 51 (E): H 7.877 7.877 7.893 -0.016 RESID 52 (L): N 121.629 121.629 119.089 2.540 RESID 52 (L): HA 3.907 3.907 4.032 -0.125 RESID 52 (L): C 178.993 178.993 179.161 -0.168 RESID 52 (L): CA 57.840 57.840 57.530 0.310 RESID 52 (L): CB 42.076 42.076 41.793 0.283 RESID 52 (L): H 8.670 8.670 7.533 1.137 RESID 53 (L): N 119.996 119.996 120.039 -0.043 RESID 53 (L): HA 3.949 3.949 3.783 0.166 RESID 53 (L): C 179.950 179.950 179.018 0.932 RESID 53 (L): CA 58.480 58.480 58.054 0.426 RESID 53 (L): CB 41.341 41.341 41.057 0.284 RESID 53 (L): H 8.336 8.336 7.495 0.841 RESID 54 (D): N 120.632 120.632 118.984 1.648 RESID 54 (D): HA 4.409 4.409 4.458 -0.049 RESID 54 (D): C 179.383 179.383 178.857 0.526 RESID 54 (D): CA 57.510 57.510 57.309 0.201 RESID 54 (D): CB 40.275 40.275 40.047 0.228 RESID 54 (D): H 7.884 7.884 7.835 0.049 RESID 55 (T): N 121.006 121.006 117.625 3.381 RESID 55 (T): HA 3.923 3.923 4.097 -0.174 RESID 55 (T): C 177.066 177.066 176.792 0.274 RESID 55 (T): CA 67.018 67.018 66.399 0.619 RESID 55 (T): CB 68.725 68.725 68.492 0.233 RESID 55 (T): H 8.279 8.279 7.540 0.739 RESID 56 (I): N 125.465 125.465 122.723 2.742 RESID 56 (I): HA 3.748 3.748 3.829 -0.081 RESID 56 (I): C 177.879 177.879 178.101 -0.222 RESID 56 (I): CA 65.765 65.765 65.963 -0.198 RESID 56 (I): CB 38.646 38.646 37.735 0.911 RESID 56 (I): H 8.872 8.872 8.524 0.348 RESID 57 (E): N 119.951 119.951 119.578 0.373 RESID 57 (E): HA 4.034 4.034 3.974 0.060 RESID 57 (E): C 179.357 179.357 179.195 0.162 RESID 57 (E): CA 59.241 59.241 59.811 -0.570 RESID 57 (E): CB 29.226 29.226 29.392 -0.166 RESID 57 (E): H 8.024 8.024 8.060 -0.036 RESID 58 (A): N 122.402 122.402 122.765 -0.363 RESID 58 (A): HA 4.044 4.044 4.157 -0.113 RESID 58 (A): C 180.049 180.049 179.612 0.437 RESID 58 (A): CA 55.167 55.167 55.027 0.140 RESID 58 (A): CB 17.836 17.836 18.393 -0.557 RESID 58 (A): H 8.026 8.026 8.248 -0.222 RESID 59 (F): N 122.034 122.034 119.716 2.318 RESID 59 (F): HA 4.165 4.165 4.114 0.051 RESID 59 (F): C 177.169 177.169 177.165 0.004 RESID 59 (F): CA 61.373 61.373 61.533 -0.160 RESID 59 (F): CB 39.384 39.384 39.603 -0.219 RESID 59 (F): H 8.243 8.243 8.823 -0.580 RESID 60 (K): N 117.415 117.415 119.589 -2.174 RESID 60 (K): HA 3.490 3.490 3.654 -0.164 RESID 60 (K): C 179.705 179.705 178.407 1.298 RESID 60 (K): CA 60.051 60.051 59.372 0.679 RESID 60 (K): CB 32.376 32.376 32.455 -0.079 RESID 60 (K): H 7.978 7.978 8.734 -0.756 RESID 61 (K): N 119.540 119.540 118.457 1.083 RESID 61 (K): HA 3.942 3.942 3.974 -0.032 RESID 61 (K): C 178.728 178.728 178.995 -0.267 RESID 61 (K): CA 58.878 58.878 59.416 -0.538 RESID 61 (K): CB 32.626 32.626 32.349 0.277 RESID 61 (K): H 7.853 7.853 8.096 -0.243 RESID 62 (E): N 121.166 121.166 117.001 4.165 RESID 62 (E): HA 3.933 3.933 4.046 -0.113 RESID 62 (E): C 178.405 178.405 177.331 1.074 RESID 62 (E): CA 58.655 58.655 58.426 0.229 RESID 62 (E): CB 29.439 29.439 29.478 -0.039 RESID 62 (E): H 7.956 7.956 7.618 0.338 RESID 63 (I): N 117.896 117.896 116.286 1.610 RESID 63 (I): HA 3.707 3.707 4.134 -0.427 RESID 63 (I): C 177.438 177.438 176.740 0.698 RESID 63 (I): CA 61.473 61.473 60.339 1.134 RESID 63 (I): CB 36.546 36.546 38.735 -2.189 RESID 63 (I): H 7.652 7.652 7.332 0.320 RESID 64 (G): N 108.028 108.028 109.820 -1.792 RESID 64 (G): C 175.261 175.261 175.044 0.217 RESID 64 (G): CA 45.891 45.891 47.038 -1.147 RESID 64 (G): H 7.654 7.654 8.253 -0.599 RESID 65 (G): N 108.488 108.488 107.376 1.112 RESID 65 (G): C 174.844 174.844 175.333 -0.489 RESID 65 (G): CA 45.608 45.608 45.145 0.463 RESID 65 (G): H 7.817 7.817 8.304 -0.487 RESID 66 (E): N 121.078 121.078 118.879 2.199 RESID 66 (E): HA 4.167 4.167 4.094 0.073 RESID 66 (E): C 177.218 177.218 177.025 0.193 RESID 66 (E): CA 57.075 57.075 58.643 -1.568 RESID 66 (E): CB 30.015 30.015 29.854 0.161 RESID 66 (E): H 8.195 8.195 8.590 -0.395 RESID 67 (S): N 116.370 116.370 110.957 5.413 RESID 67 (S): HA 4.187 4.187 4.440 -0.253 RESID 67 (S): C 174.670 174.670 175.246 -0.576 RESID 67 (S): CA 58.875 58.875 59.218 -0.343 RESID 67 (S): CB 63.783 63.783 63.336 0.447 RESID 67 (S): H 8.205 8.205 8.241 -0.036 RESID 68 (E): N 122.388 122.388 122.448 -0.060 RESID 68 (E): HA 4.173 4.173 4.139 0.034 RESID 68 (E): C 176.364 176.364 177.958 -1.594 RESID 68 (E): CA 56.734 56.734 59.081 -2.348 RESID 68 (E): CB 29.986 29.986 29.329 0.656 RESID 68 (E): H 8.170 8.170 8.752 -0.582 RESID 69 (A): N 124.265 124.265 120.577 3.688 RESID 69 (A): HA 4.212 4.212 4.367 -0.155 RESID 69 (A): C 178.042 178.042 178.475 -0.433 RESID 69 (A): CA 52.468 52.468 54.521 -2.053 RESID 69 (A): CB 19.411 19.411 18.368 1.043 RESID 69 (A): H 7.931 7.931 8.016 -0.085 RESID 70 (E): N 121.086 121.086 117.692 3.394 RESID 70 (E): HA 4.110 4.110 3.972 0.138 RESID 70 (E): C 180.047 180.047 177.860 2.187 RESID 70 (E): CA 57.325 57.325 58.560 -1.235 RESID 70 (E): CB 29.969 29.969 29.595 0.374 RESID 70 (E): H 8.447 8.447 7.688 0.759 RESID 71 (D): N 120.210 120.210 117.649 2.561 RESID 71 (D): HA 4.545 4.545 4.526 0.019 RESID 71 (D): C 176.385 176.385 176.721 -0.336 RESID 71 (D): CA 54.149 54.149 56.318 -2.169 RESID 71 (D): CB 40.756 40.756 41.147 -0.391 RESID 71 (D): H 8.308 8.308 7.585 0.723 RESID 72 (S): N 116.137 116.137 113.169 2.968 RESID 72 (S): HA 4.259 4.259 4.651 -0.392 RESID 72 (S): C 174.578 174.578 173.198 1.380 RESID 72 (S): CA 58.851 58.851 57.372 1.479 RESID 72 (S): CB 63.870 63.870 63.247 0.623 RESID 72 (S): H 7.954 7.954 7.640 0.314 RESID 73 (D): N 122.500 122.500 125.162 -2.662 RESID 73 (D): HA 4.534 4.534 4.723 -0.189 RESID 73 (D): C 176.903 176.903 176.313 0.590 RESID 73 (D): CA 54.442 54.442 54.209 0.234 RESID 73 (D): CB 41.253 41.253 40.124 1.129 RESID 73 (D): H 8.384 8.384 8.838 -0.454 RESID 74 (K): N 123.374 123.374 119.783 3.591 RESID 74 (K): HA 4.099 4.099 4.342 -0.243 RESID 74 (K): C 177.606 177.606 178.359 -0.753 RESID 74 (K): CA 57.527 57.527 58.127 -0.599 RESID 74 (K): CB 32.115 32.115 33.186 -1.071 RESID 74 (K): H 8.338 8.338 7.505 0.833 RESID 75 (S): N 116.404 116.404 114.894 1.510 RESID 75 (S): HA 4.190 4.190 4.298 -0.108 RESID 75 (S): C 176.030 176.030 176.453 -0.423 RESID 75 (S): CA 60.560 60.560 61.024 -0.464 RESID 75 (S): CB 62.971 62.971 63.064 -0.093 RESID 75 (S): H 8.409 8.409 8.130 0.279 RESID 76 (L): N 123.753 123.753 122.165 1.588 RESID 76 (L): HA 4.121 4.121 4.101 0.020 RESID 76 (L): C 178.263 178.263 177.484 0.779 RESID 76 (L): CA 56.665 56.665 57.407 -0.742 RESID 76 (L): CB 41.538 41.538 41.693 -0.155 RESID 76 (L): H 8.068 8.068 7.897 0.171 RESID 77 (H): N 120.235 120.235 118.251 1.984 RESID 77 (H): HA 4.372 4.372 4.147 0.225 RESID 77 (H): C 177.974 177.974 177.283 0.691 RESID 77 (H): CA 58.504 58.504 59.911 -1.407 RESID 77 (H): CB 30.124 30.124 29.485 0.639 RESID 77 (H): H 7.955 7.955 8.223 -0.268 RESID 78 (V): N 121.721 121.721 119.952 1.769 RESID 78 (V): HA 3.612 3.612 3.581 0.031 RESID 78 (V): C 177.688 177.688 177.587 0.101 RESID 78 (V): CA 65.817 65.817 65.735 0.082 RESID 78 (V): CB 31.729 31.729 31.839 -0.110 RESID 78 (V): H 7.953 7.953 7.543 0.410 RESID 79 (M): N 119.138 119.138 118.711 0.427 RESID 79 (M): HA 3.879 3.879 3.978 -0.099 RESID 79 (M): C 180.609 180.609 177.828 2.781 RESID 79 (M): CA 59.210 59.210 58.991 0.219 RESID 79 (M): CB 34.157 34.157 32.364 1.793 RESID 79 (M): H 8.132 8.132 8.059 0.073 RESID 80 (N): N 117.000 117.000 117.358 -0.358 RESID 80 (N): HA 4.161 4.161 4.529 -0.368 RESID 80 (N): C 178.212 178.212 177.040 1.172 RESID 80 (N): CA 56.827 56.827 56.801 0.026 RESID 80 (N): CB 38.920 38.920 37.849 1.071 RESID 80 (N): H 8.195 8.195 8.466 -0.271 RESID 81 (T): N 116.021 116.021 117.317 -1.296 RESID 81 (T): HA 3.975 3.975 3.990 -0.015 RESID 81 (T): C 175.237 175.237 176.569 -1.332 RESID 81 (T): CA 66.507 66.507 66.138 0.369 RESID 81 (T): CB 68.813 68.813 68.592 0.221 RESID 81 (T): H 7.952 7.952 7.897 0.055 RESID 82 (L): N 119.041 119.041 121.014 -1.973 RESID 82 (L): HA 4.040 4.040 4.044 -0.004 RESID 82 (L): C 177.541 177.541 178.829 -1.288 RESID 82 (L): CA 56.468 56.468 58.154 -1.686 RESID 82 (L): CB 42.247 42.247 41.600 0.647 RESID 82 (L): H 7.655 7.655 7.657 -0.002 RESID 83 (I): N 118.063 118.063 116.231 1.832 RESID 83 (I): HA 3.805 3.805 3.894 -0.089 RESID 83 (I): C 176.681 176.681 177.537 -0.856 RESID 83 (I): CA 63.188 63.188 64.058 -0.870 RESID 83 (I): CB 37.939 37.939 38.194 -0.255 RESID 83 (I): H 7.455 7.455 7.214 0.241 RESID 84 (H): N 116.118 116.118 115.231 0.887 RESID 84 (H): HA 4.568 4.568 4.462 0.106 RESID 84 (H): C 175.568 175.568 175.604 -0.036 RESID 84 (H): CA 58.425 58.425 58.844 -0.419 RESID 84 (H): CB 31.801 31.801 30.876 0.925 RESID 84 (H): H 7.168 7.168 8.535 -1.367 RESID 85 (D): N 122.411 122.411 119.583 2.828 RESID 85 (D): HA 4.546 4.546 4.754 -0.208 RESID 85 (D): C 175.527 175.527 176.496 -0.969 RESID 85 (D): CA 53.215 53.215 53.143 0.072 RESID 85 (D): CB 40.936 40.936 40.761 0.175 RESID 85 (D): H 8.576 8.576 7.993 0.583 RESID 86 (Q): N 122.561 122.561 126.619 -4.058 RESID 86 (Q): HA 4.077 4.077 4.216 -0.139 RESID 86 (Q): C 178.518 178.518 177.892 0.626 RESID 86 (Q): CA 57.816 57.816 58.694 -0.878 RESID 86 (Q): CB 29.165 29.165 28.937 0.228 RESID 86 (Q): H 8.715 8.715 8.488 0.227 RESID 87 (E): N 121.616 121.616 120.263 1.353 RESID 87 (E): HA 4.042 4.042 3.654 0.388 RESID 87 (E): C 178.154 178.154 178.134 0.020 RESID 87 (E): CA 59.051 59.051 59.612 -0.561 RESID 87 (E): CB 29.231 29.231 29.093 0.138 RESID 87 (E): H 8.073 8.073 7.888 0.185 RESID 88 (K): N 119.006 119.006 119.201 -0.195 RESID 88 (K): HA 3.754 3.754 4.041 -0.287 RESID 88 (K): C 177.129 177.129 178.609 -1.480 RESID 88 (K): CA 59.721 59.721 59.159 0.562 RESID 88 (K): CB 32.253 32.253 32.235 0.018 RESID 88 (K): H 7.525 7.525 8.343 -0.818 RESID 89 (A): N 121.945 121.945 121.507 0.438 RESID 89 (A): HA 3.734 3.734 4.027 -0.293 RESID 89 (A): C 177.545 177.545 179.010 -1.465 RESID 89 (A): CA 55.977 55.977 55.169 0.809 RESID 89 (A): CB 18.763 18.763 18.013 0.750 RESID 89 (A): H 8.472 8.472 7.928 0.544 RESID 90 (K): N 117.743 117.743 118.973 -1.230 RESID 90 (K): HA 4.015 4.015 2.702 1.313 RESID 90 (K): C 177.667 177.667 178.481 -0.814 RESID 90 (K): CA 58.703 58.703 58.740 -0.037 RESID 90 (K): CB 32.779 32.779 31.408 1.371 RESID 90 (K): H 6.684 6.684 7.533 -0.849 RESID 91 (I): N 117.216 117.216 118.926 -1.710 RESID 91 (I): HA 3.414 3.414 3.595 -0.181 RESID 91 (I): C 178.422 178.422 177.889 0.533 RESID 91 (I): CA 64.094 64.094 65.146 -1.052 RESID 91 (I): CB 37.481 37.481 37.869 -0.388 RESID 91 (I): H 7.196 7.196 7.282 -0.086 RESID 92 (Y): N 122.201 122.201 120.502 1.699 RESID 92 (Y): HA 4.047 4.047 4.061 -0.014 RESID 92 (Y): C 177.726 177.726 177.579 0.147 RESID 92 (Y): CA 61.771 61.771 62.002 -0.231 RESID 92 (Y): CB 39.295 39.295 38.611 0.683 RESID 92 (Y): H 8.466 8.466 7.651 0.815 RESID 93 (M): N 117.420 117.420 119.791 -2.371 RESID 93 (M): HA 3.896 3.896 4.055 -0.159 RESID 93 (M): C 180.221 180.221 177.747 2.474 RESID 93 (M): CA 57.586 57.586 58.272 -0.686 RESID 93 (M): CB 30.854 30.854 32.287 -1.433 RESID 93 (M): H 8.269 8.269 8.813 -0.544 RESID 94 (L): N 125.183 125.183 120.218 4.965 RESID 94 (L): HA 3.826 3.826 3.873 -0.047 RESID 94 (L): C 177.787 177.787 178.227 -0.440 RESID 94 (L): CA 58.729 58.729 58.560 0.168 RESID 94 (L): CB 42.188 42.188 41.448 0.740 RESID 94 (L): H 8.733 8.733 8.167 0.566 RESID 95 (N): N 121.517 121.517 118.054 3.463 RESID 95 (N): HA 4.184 4.184 4.305 -0.121 RESID 95 (N): C 178.481 178.481 177.405 1.076 RESID 95 (N): CA 56.312 56.312 56.293 0.019 RESID 95 (N): H 8.951 8.951 7.838 1.113 RESID 96 (F): N 122.778 122.778 120.429 2.349 RESID 96 (F): HA 4.341 4.341 4.235 0.106 RESID 96 (F): C 177.925 177.925 177.516 0.409 RESID 96 (F): CA 62.427 62.427 61.909 0.518 RESID 96 (F): H 8.454 8.454 8.181 0.273 RESID 97 (T): N 117.115 117.115 116.959 0.156 RESID 97 (T): HA 3.369 3.369 3.779 -0.410 RESID 97 (T): C 176.185 176.185 176.439 -0.254 RESID 97 (T): CA 68.090 68.090 67.419 0.671 RESID 97 (T): CB 68.087 68.087 68.564 -0.477 RESID 97 (T): H 8.209 8.209 8.698 -0.489 RESID 98 (M): N 119.373 119.373 120.346 -0.973 RESID 98 (M): HA 4.360 4.360 4.268 0.092 RESID 98 (M): C 177.887 177.887 178.168 -0.281 RESID 98 (M): CA 58.143 58.143 57.078 1.065 RESID 98 (M): CB 31.948 31.948 31.270 0.678 RESID 98 (M): H 8.958 8.958 8.722 0.236 RESID 99 (S): N 114.517 114.517 116.488 -1.971 RESID 99 (S): HA 4.043 4.043 4.071 -0.028 RESID 99 (S): C 176.195 176.195 176.616 -0.421 RESID 99 (S): CA 62.481 62.481 61.583 0.898 RESID 99 (S): CB 62.692 62.692 62.845 -0.153 RESID 99 (S): H 7.708 7.708 8.534 -0.826 RESID 100 (L): N 125.126 125.126 123.160 1.966 RESID 100 (L): HA 3.913 3.913 3.999 -0.086 RESID 100 (L): C 177.327 177.327 178.008 -0.681 RESID 100 (L): CA 58.005 58.005 57.357 0.648 RESID 100 (L): CB 41.841 41.841 41.563 0.278 RESID 100 (L): H 7.277 7.277 7.502 -0.225 RESID 101 (Y): N 120.940 120.940 119.715 1.225 RESID 101 (Y): HA 4.143 4.143 4.161 -0.018 RESID 101 (Y): C 176.784 176.784 177.270 -0.486 RESID 101 (Y): CA 61.543 61.543 60.846 0.697 RESID 101 (Y): CB 40.909 40.909 38.259 2.650 RESID 101 (Y): H 8.858 8.858 8.663 0.195 RESID 102 (N): N 119.067 119.067 117.305 1.762 RESID 102 (N): HA 4.116 4.116 4.113 0.003 RESID 102 (N): C 178.713 178.713 177.395 1.318 RESID 102 (N): CA 55.734 55.734 56.079 -0.345 RESID 102 (N): H 8.700 8.700 8.788 -0.088 RESID 103 (E): N 119.558 119.558 119.677 -0.119 RESID 103 (E): HA 3.944 3.944 3.897 0.047 RESID 103 (E): C 179.012 179.012 178.926 0.086 RESID 103 (E): CA 59.506 59.506 59.484 0.022 RESID 103 (E): CB 29.349 29.349 29.430 -0.081 RESID 103 (E): H 7.599 7.599 7.647 -0.048 RESID 104 (K): N 120.218 120.218 119.064 1.154 RESID 104 (K): HA 4.051 4.051 4.012 0.039 RESID 104 (K): C 178.477 178.477 178.856 -0.379 RESID 104 (K): CA 56.534 56.534 58.530 -1.996 RESID 104 (K): CB 29.108 29.108 32.124 -3.016 RESID 104 (K): H 8.311 8.311 7.391 0.920 RESID 105 (L): N 122.110 122.110 119.308 2.802 RESID 105 (L): HA 3.774 3.774 3.860 -0.086 RESID 105 (L): C 180.224 180.224 178.667 1.557 RESID 105 (L): CA 58.148 58.148 57.683 0.465 RESID 105 (L): CB 42.394 42.394 41.169 1.225 RESID 105 (L): H 8.604 8.604 7.934 0.670 RESID 106 (K): N 119.031 119.031 119.440 -0.409 RESID 106 (K): HA 4.035 4.035 3.776 0.259 RESID 106 (K): C 178.496 178.496 178.850 -0.354 RESID 106 (K): CA 59.820 59.820 59.482 0.338 RESID 106 (K): CB 31.956 31.956 32.145 -0.190 RESID 106 (K): H 7.339 7.339 7.941 -0.602 RESID 107 (Q): N 121.417 121.417 118.536 2.881 RESID 107 (Q): HA 3.744 3.744 3.842 -0.098 RESID 107 (Q): C 178.103 178.103 178.707 -0.604 RESID 107 (Q): CA 58.582 58.582 58.468 0.114 RESID 107 (Q): CB 26.969 26.969 28.117 -1.148 RESID 107 (Q): H 7.590 7.590 7.607 -0.017 RESID 108 (L): N 120.629 120.629 117.473 3.156 RESID 108 (L): HA 3.806 3.806 4.491 -0.685 RESID 108 (L): C 178.978 178.978 178.485 0.493 RESID 108 (L): CA 58.306 58.306 57.500 0.806 RESID 108 (L): CB 42.112 42.112 41.816 0.296 RESID 108 (L): H 8.450 8.450 7.328 1.122 RESID 109 (K): N 119.584 119.584 117.508 2.076 RESID 109 (K): HA 4.166 4.166 4.084 0.082 RESID 109 (K): C 177.859 177.859 177.089 0.770 RESID 109 (K): CA 58.746 58.746 58.695 0.051 RESID 109 (K): CB 32.637 32.637 32.733 -0.096 RESID 109 (K): H 7.295 7.295 7.674 -0.379 RESID 110 (D): N 116.950 116.950 113.378 3.572 RESID 110 (D): HA 4.604 4.604 4.971 -0.367 RESID 110 (D): C 177.157 177.157 174.863 2.294 RESID 110 (D): CA 55.768 55.768 54.385 1.383 RESID 110 (D): CB 42.724 42.724 43.278 -0.554 RESID 110 (D): H 7.807 7.807 7.652 0.155 RESID 111 (G): N 114.046 114.046 110.193 3.853 RESID 111 (G): CA 41.845 41.845 44.255 -2.410 RESID 111 (G): H 8.554 8.554 7.351 1.203 RESID 112 (P): HA 4.552 4.552 4.013 0.539 RESID 112 (P): C 174.967 174.967 175.677 -0.710 RESID 112 (P): CA 61.222 61.222 62.816 -1.594 RESID 112 (P): CB 35.056 35.056 32.274 2.782 RESID 113 (W): N 123.139 123.139 122.740 0.399 RESID 113 (W): HA 4.650 4.650 4.809 -0.159 RESID 113 (W): C 174.604 174.604 175.285 -0.681 RESID 113 (W): CA 58.154 58.154 56.688 1.466 RESID 113 (W): CB 27.048 27.048 31.197 -4.149 RESID 113 (W): H 8.671 8.671 8.545 0.126 RESID 114 (D): N 121.440 121.440 119.235 2.205 RESID 114 (D): HA 4.930 4.930 4.829 0.101 RESID 114 (D): C 176.979 176.979 176.131 0.848 RESID 114 (D): CA 52.223 52.223 52.671 -0.448 RESID 114 (D): CB 43.192 43.192 42.091 1.101 RESID 114 (D): H 6.950 6.950 8.123 -1.173 RESID 115 (V): N 118.386 118.386 119.805 -1.419 RESID 115 (V): HA 3.825 3.825 3.714 0.111 RESID 115 (V): C 177.760 177.760 177.942 -0.182 RESID 115 (V): CA 65.611 65.611 65.867 -0.256 RESID 115 (V): CB 31.657 31.657 32.174 -0.517 RESID 115 (V): H 8.181 8.181 8.293 -0.112 RESID 116 (M): N 120.354 120.354 119.117 1.237 RESID 116 (M): HA 4.284 4.284 4.150 0.134 RESID 116 (M): C 179.336 179.336 178.103 1.233 RESID 116 (M): CA 57.392 57.392 58.738 -1.346 RESID 116 (M): CB 30.450 30.450 32.287 -1.837 RESID 116 (M): H 7.661 7.661 7.960 -0.299 RESID 117 (L): N 125.774 125.774 120.254 5.520 RESID 117 (L): HA 4.129 4.129 3.973 0.156 RESID 117 (L): C 178.399 178.399 177.979 0.420 RESID 117 (L): CA 58.353 58.353 58.845 -0.492 RESID 117 (L): CB 40.392 40.392 41.670 -1.278 RESID 117 (L): H 8.179 8.179 8.927 -0.748 RESID 118 (K): N 118.471 118.471 118.855 -0.384 RESID 118 (K): HA 3.824 3.824 3.962 -0.138 RESID 118 (K): C 178.259 178.259 179.091 -0.832 RESID 118 (K): CA 60.497 60.497 60.041 0.456 RESID 118 (K): CB 32.355 32.355 32.299 0.056 RESID 118 (K): H 7.359 7.359 7.494 -0.135 RESID 119 (R): N 117.838 117.838 118.582 -0.744 RESID 119 (R): HA 4.158 4.158 4.280 -0.122 RESID 119 (R): C 180.132 180.132 179.237 0.895 RESID 119 (R): CA 59.535 59.535 59.437 0.098 RESID 119 (R): CB 29.994 29.994 30.340 -0.346 RESID 119 (R): H 8.316 8.316 8.013 0.303 RESID 120 (S): N 117.258 117.258 116.757 0.501 RESID 120 (S): HA 4.374 4.374 4.317 0.057 RESID 120 (S): C 176.034 176.034 176.714 -0.680 RESID 120 (S): CA 62.728 62.728 61.850 0.878 RESID 120 (S): CB 63.050 63.050 62.558 0.492 RESID 120 (S): H 8.598 8.598 8.173 0.425 RESID 121 (L): N 125.307 125.307 122.262 3.045 RESID 121 (L): HA 4.192 4.192 4.166 0.026 RESID 121 (L): C 179.621 179.621 178.832 0.789 RESID 121 (L): CA 58.894 58.894 57.952 0.942 RESID 121 (L): CB 41.188 41.188 41.665 -0.477 RESID 121 (L): H 8.250 8.250 8.316 -0.066 RESID 122 (W): N 120.444 120.444 119.104 1.340 RESID 122 (W): HA 4.368 4.368 4.348 0.020 RESID 122 (W): C 176.943 176.943 178.637 -1.694 RESID 122 (W): CA 61.452 61.452 61.545 -0.093 RESID 122 (W): CB 29.823 29.823 29.145 0.677 RESID 122 (W): H 7.873 7.873 7.738 0.135 RESID 123 (C): N 120.188 120.188 119.556 0.632 RESID 123 (C): HA 4.264 4.264 4.217 0.047 RESID 123 (C): C 176.875 176.875 177.095 -0.220 RESID 123 (C): CA 60.573 60.573 63.085 -2.512 RESID 123 (C): CB 25.642 25.642 27.185 -1.543 RESID 123 (C): H 8.271 8.271 7.993 0.278 RESID 124 (C): N 116.760 116.760 119.259 -2.499 RESID 124 (C): HA 3.880 3.880 4.149 -0.269 RESID 124 (C): C 175.810 175.810 176.936 -1.126 RESID 124 (C): CA 65.646 65.646 63.658 1.988 RESID 124 (C): CB 28.069 28.069 26.773 1.296 RESID 124 (C): H 8.208 8.208 8.036 0.172 RESID 125 (I): N 121.167 121.167 121.759 -0.592 RESID 125 (I): HA 3.580 3.580 3.813 -0.233 RESID 125 (I): C 179.302 179.302 177.615 1.687 RESID 125 (I): CA 67.663 67.663 66.009 1.654 RESID 125 (I): CB 37.988 37.988 37.462 0.526 RESID 125 (I): H 8.073 8.073 7.874 0.199 RESID 126 (D): N 124.812 124.812 120.268 4.544 RESID 126 (D): HA 4.622 4.622 4.517 0.105 RESID 126 (D): C 178.091 178.091 179.090 -0.999 RESID 126 (D): CA 58.885 58.885 57.525 1.360 RESID 126 (D): CB 40.408 40.408 40.363 0.045 RESID 126 (D): H 8.778 8.778 7.836 0.942 RESID 127 (L): N 122.531 122.531 119.842 2.689 RESID 127 (L): HA 3.841 3.841 3.825 0.016 RESID 127 (L): C 179.582 179.582 178.917 0.665 RESID 127 (L): CA 58.632 58.632 57.721 0.911 RESID 127 (L): CB 42.680 42.680 41.608 1.073 RESID 127 (L): H 8.888 8.888 7.424 1.464 RESID 128 (I): N 121.311 121.311 119.298 2.013 RESID 128 (I): HA 3.938 3.938 3.740 0.198 RESID 128 (I): C 176.725 176.725 178.014 -1.289 RESID 128 (I): CA 60.922 60.922 65.171 -4.248 RESID 128 (I): CB 38.971 38.971 37.190 1.781 RESID 128 (I): H 7.469 7.469 7.807 -0.338 RESID 129 (N): N 122.727 122.727 117.973 4.754 RESID 129 (N): HA 4.582 4.582 4.403 0.179 RESID 129 (N): C 177.132 177.132 177.123 0.009 RESID 129 (N): CA 52.982 52.982 57.458 -4.476 RESID 129 (N): CB 38.792 38.792 38.346 0.446 RESID 129 (N): H 8.173 8.173 8.251 -0.078 RESID 130 (I): N 120.527 120.527 122.131 -1.604 RESID 130 (I): HA 4.305 4.305 2.424 1.881 RESID 130 (I): C 175.796 175.796 177.083 -1.287 RESID 130 (I): CA 61.246 61.246 63.844 -2.598 RESID 130 (I): CB 38.797 38.797 36.601 2.196 RESID 130 (I): H 8.096 8.096 7.232 0.864 RESID 131 (D): N 122.165 122.165 122.026 0.139 RESID 131 (D): HA 4.416 4.416 3.908 0.508 RESID 131 (D): C 176.750 176.750 178.467 -1.717 RESID 131 (D): CA 55.955 55.955 57.769 -1.814 RESID 131 (D): CB 41.117 41.117 40.623 0.494 RESID 131 (D): H 8.157 8.157 7.583 0.574 RESID 132 (K): N 119.537 119.537 117.574 1.963 RESID 132 (K): HA 4.373 4.373 3.958 0.415 RESID 132 (K): C 176.405 176.405 178.151 -1.746 RESID 132 (K): CA 55.699 55.699 58.987 -3.288 RESID 132 (K): CB 32.822 32.822 32.292 0.530 RESID 132 (K): H 8.023 8.023 7.547 0.476 RESID 133 (L): N 120.242 120.242 119.586 0.656 RESID 133 (L): HA 4.158 4.158 4.267 -0.109 RESID 133 (L): C 178.449 178.449 179.316 -0.867 RESID 133 (L): CA 57.538 57.538 57.743 -0.205 RESID 133 (L): CB 41.572 41.572 42.889 -1.317 RESID 133 (L): H 8.024 8.024 7.695 0.329 RESID 134 (Q): N 117.985 117.985 117.490 0.495 RESID 134 (Q): HA 4.018 4.018 3.787 0.231 RESID 134 (Q): C 179.500 179.500 176.922 2.578 RESID 134 (Q): CA 58.175 58.175 57.738 0.437 RESID 134 (Q): CB 29.102 29.102 28.085 1.017 RESID 134 (Q): H 8.536 8.536 8.138 0.398 RESID 135 (W): N 115.550 115.550 115.737 -0.187 RESID 135 (W): HA 4.991 4.991 4.924 0.067 RESID 135 (W): C 175.170 175.170 175.274 -0.104 RESID 135 (W): CA 59.426 59.426 55.894 3.532 RESID 135 (W): CB 26.894 26.894 28.142 -1.248 RESID 135 (W): H 7.727 7.727 7.313 0.414 RESID 136 (K): N 119.841 119.841 120.634 -0.793 RESID 136 (K): HA 3.830 3.830 4.023 -0.193 RESID 136 (K): C 178.330 178.330 178.714 -0.384 RESID 136 (K): CA 60.194 60.194 60.402 -0.208 RESID 136 (K): CB 32.902 32.902 32.389 0.513 RESID 136 (K): H 6.580 6.580 7.831 -1.251 RESID 137 (E): N 115.250 115.250 117.047 -1.797 RESID 137 (E): HA 4.177 4.177 4.139 0.038 RESID 137 (E): C 176.698 176.698 176.973 -0.275 RESID 137 (E): CA 57.766 57.766 58.444 -0.678 RESID 137 (E): CB 29.221 29.221 29.461 -0.240 RESID 137 (E): H 8.549 8.549 8.755 -0.206 RESID 138 (N): N 116.578 116.578 115.483 1.095 RESID 138 (N): HA 4.943 4.943 4.749 0.194 RESID 138 (N): C 173.448 173.448 174.587 -1.139 RESID 138 (N): CA 52.681 52.681 53.594 -0.913 RESID 138 (N): CB 40.833 40.833 39.481 1.352 RESID 138 (N): H 8.337 8.337 7.639 0.698 RESID 139 (I): N 120.835 120.835 119.811 1.024 RESID 139 (I): HA 4.339 4.339 4.274 0.065 RESID 139 (I): C 175.219 175.219 175.041 0.178 RESID 139 (I): CA 60.867 60.867 60.622 0.245 RESID 139 (I): CB 40.270 40.270 39.760 0.510 RESID 139 (I): H 7.138 7.138 7.245 -0.107 RESID 140 (M): N 123.319 123.319 122.125 1.194 RESID 140 (M): HA 4.324 4.324 4.519 -0.195 RESID 140 (M): C 177.931 177.931 177.315 0.616 RESID 140 (M): CA 58.511 58.511 55.388 3.123 RESID 140 (M): CB 65.156 65.156 64.449 0.707 RESID 140 (M): H 8.714 8.714 8.419 0.295 RESID 141 (L): N 120.610 120.610 124.298 -3.688 RESID 141 (L): HA 4.047 4.047 4.087 -0.040 RESID 141 (L): C 177.281 177.281 179.101 -1.820 RESID 141 (L): CA 58.362 58.362 58.380 -0.019 RESID 141 (L): H 8.333 8.333 8.993 -0.660 RESID 142 (D): N 121.268 121.268 121.597 -0.329 RESID 142 (D): HA 4.415 4.415 4.433 -0.018 RESID 142 (D): C 175.916 175.916 178.267 -2.351 RESID 142 (D): CA 54.678 54.678 58.294 -3.616 RESID 142 (D): CB 68.329 68.329 68.598 -0.269 RESID 142 (D): H 8.199 8.199 8.146 0.053 RESID 143 (L): N 120.218 120.218 122.784 -2.566 RESID 143 (L): HA 4.108 4.108 4.024 0.084 RESID 143 (L): C 176.205 176.205 178.667 -2.462 RESID 143 (L): CA 57.314 57.314 58.593 -1.278 RESID 143 (L): CB 39.700 39.700 41.833 -2.133 RESID 143 (L): H 7.858 7.858 8.064 -0.206 RESID 144 (I): N 121.582 121.582 124.703 -3.121 RESID 144 (I): HA 4.083 4.083 3.733 0.350 RESID 144 (I): C 177.130 177.130 177.490 -0.360 RESID 144 (I): CA 60.697 60.697 66.448 -5.751 RESID 144 (I): CB 38.565 38.565 37.568 0.997 RESID 144 (I): H 7.948 7.948 8.111 -0.163 RESID 145 (E): N 120.974 120.974 121.264 -0.290 RESID 145 (E): HA 4.049 4.049 4.194 -0.145 RESID 145 (E): C 179.664 179.664 178.488 1.176 RESID 145 (E): CA 59.673 59.673 60.245 -0.572 RESID 145 (E): CB 29.521 29.521 29.808 -0.287 RESID 145 (E): H 7.869 7.869 7.901 -0.032 RESID 146 (Q): N 118.520 118.520 120.338 -1.818 RESID 146 (Q): HA 4.034 4.034 4.029 0.005 RESID 146 (Q): C 178.820 178.820 178.072 0.748 RESID 146 (Q): CA 58.720 58.720 58.916 -0.196 RESID 146 (Q): CB 29.312 29.312 28.453 0.859 RESID 146 (Q): H 8.407 8.407 7.444 0.963 RESID 147 (G): N 108.998 108.998 109.734 -0.736 RESID 147 (G): HA 3.471 3.471 3.845 -0.374 RESID 147 (G): C 175.794 175.794 176.548 -0.754 RESID 147 (G): CA 47.525 47.525 48.207 -0.682 RESID 147 (G): CB 41.801 41.801 41.538 0.263 RESID 147 (G): H 8.059 8.059 7.546 0.513 RESID 148 (D): N 124.022 124.022 118.791 5.231 RESID 148 (D): HA 4.342 4.342 4.132 0.210 RESID 148 (D): C 175.607 175.607 178.468 -2.861 RESID 148 (D): CA 57.252 57.252 57.524 -0.272 RESID 148 (D): CB 39.918 39.918 40.346 -0.428 RESID 148 (D): H 8.522 8.522 8.445 0.077 RESID 149 (E): N 121.333 121.333 120.069 1.264 RESID 149 (E): HA 4.008 4.008 3.955 0.053 RESID 149 (E): C 175.652 175.652 178.760 -3.108 RESID 149 (E): CA 59.394 59.394 59.677 -0.283 RESID 149 (E): CB 32.048 32.048 32.248 -0.200 RESID 149 (E): H 7.768 7.768 7.990 -0.222 RESID 150 (L): N 120.820 120.820 119.015 1.805 RESID 150 (L): HA 3.718 3.718 3.880 -0.162 RESID 150 (L): C 179.476 179.476 179.281 0.195 RESID 150 (L): CA 57.656 57.656 57.795 -0.139 RESID 150 (L): CB 28.936 28.936 29.566 -0.630 RESID 150 (L): H 8.113 8.113 7.337 0.776 RESID 151 (Q): N 118.698 118.698 119.454 -0.756 RESID 151 (Q): HA 3.990 3.990 3.589 0.401 RESID 151 (Q): C 178.418 178.418 177.922 0.496 RESID 151 (Q): CA 58.570 58.570 59.422 -0.852 RESID 151 (Q): CB 38.409 38.409 37.552 0.857 RESID 151 (Q): H 8.282 8.282 7.840 0.442 RESID 152 (E): N 120.750 120.750 119.693 1.057 RESID 152 (E): HA 4.035 4.035 3.960 0.075 RESID 152 (E): C 178.916 178.916 178.914 0.002 RESID 152 (E): CA 59.223 59.223 59.050 0.173 RESID 152 (E): CB 29.322 29.322 29.069 0.253 RESID 152 (E): H 7.499 7.499 8.572 -1.073 RESID 153 (V): N 120.317 120.317 121.109 -0.792 RESID 153 (V): HA 3.695 3.695 3.802 -0.107 RESID 153 (V): C 178.846 178.846 178.218 0.628 RESID 153 (V): CA 65.832 65.832 66.622 -0.790 RESID 153 (V): CB 31.921 31.921 31.884 0.037 RESID 153 (V): H 7.763 7.763 8.706 -0.943 RESID 154 (L): N 121.374 121.374 119.464 1.910 RESID 154 (L): HA 3.917 3.917 4.056 -0.139 RESID 154 (L): C 178.836 178.836 178.699 0.137 RESID 154 (L): CA 57.439 57.439 57.740 -0.301 RESID 154 (L): CB 41.797 41.797 40.834 0.963 RESID 154 (L): H 7.731 7.731 7.928 -0.197 RESID 155 (A): N 121.695 121.695 124.197 -2.502 RESID 155 (A): HA 4.145 4.145 3.825 0.320 RESID 155 (A): C 179.502 179.502 180.047 -0.545 RESID 155 (A): CA 54.175 54.175 55.434 -1.259 RESID 155 (A): CB 18.499 18.499 18.697 -0.198 RESID 155 (A): H 7.896 7.896 7.737 0.159 RESID 156 (M): N 117.652 117.652 118.821 -1.169 RESID 156 (M): HA 4.228 4.228 3.890 0.338 RESID 156 (M): C 177.366 177.366 178.178 -0.812 RESID 156 (M): CA 57.306 57.306 59.345 -2.039 RESID 156 (M): CB 32.373 32.373 32.525 -0.152 RESID 156 (M): H 7.778 7.778 8.410 -0.632 RESID 157 (N): N 117.853 117.853 117.086 0.767 RESID 157 (N): HA 4.588 4.588 4.201 0.387 RESID 157 (N): C 175.211 175.211 177.772 -2.561 RESID 157 (N): CA 54.068 54.068 57.258 -3.189 RESID 157 (N): CB 39.125 39.125 38.306 0.819 RESID 157 (N): H 8.009 8.009 8.366 -0.357 RESID 158 (N): N 117.684 117.684 117.436 0.248 RESID 158 (N): HA 4.612 4.612 4.322 0.290 RESID 158 (N): C 174.669 174.669 177.313 -2.644 RESID 158 (N): CA 53.554 53.554 56.161 -2.607 RESID 158 (N): CB 39.343 39.343 37.996 1.347 RESID 158 (N): H 7.951 7.951 8.828 -0.877 RESID 159 (N): N 119.399 119.399 117.053 2.346 RESID 159 (N): HA 4.583 4.583 4.411 0.172 RESID 159 (N): C 175.563 175.563 177.457 -1.894 RESID 159 (N): CA 53.901 53.901 56.604 -2.703 RESID 159 (N): CB 38.425 38.425 38.189 0.236 RESID 159 (N): H 8.319 8.319 7.737 0.583 RESID 160 (S): N 115.453 115.453 117.236 -1.783 RESID 160 (S): HA 4.324 4.324 4.075 0.249 RESID 160 (S): C 174.952 174.952 176.997 -2.045 RESID 160 (S): CA 58.851 58.851 61.378 -2.527 RESID 160 (S): CB 63.704 63.704 62.974 0.730 RESID 160 (S): H 8.297 8.297 7.490 0.807 RESID 161 (G): N 110.851 110.851 106.829 4.022 RESID 161 (G): HA 4.146 4.146 4.091 0.055 RESID 161 (G): C 173.974 173.974 177.787 -3.813 RESID 161 (G): CA 45.348 45.348 48.143 -2.795 RESID 161 (G): CB 42.245 42.245 41.799 0.446 RESID 161 (G): H 8.328 8.328 8.390 -0.062 RESID 162 (E): N 120.859 120.859 119.204 1.655 RESID 162 (E): HA 4.211 4.211 4.218 -0.007 RESID 162 (E): C 177.522 177.522 177.352 0.170 RESID 162 (E): CA 56.065 56.065 59.097 -3.032 RESID 162 (E): CB 29.852 29.852 29.076 0.776 RESID 162 (E): H 8.244 8.244 7.897 0.347 RESID 163 (L): N 124.226 124.226 117.981 6.245 RESID 163 (L): HA 3.889 3.889 4.320 -0.431 RESID 163 (L): C 178.043 178.043 176.699 1.344 RESID 163 (L): CA 57.163 57.163 54.323 2.840 RESID 163 (L): CB 41.840 41.840 41.890 -0.050 RESID 163 (L): H 8.337 8.337 7.584 0.753 RESID 164 (D): N 116.994 116.994 119.631 -2.637 RESID 164 (D): HA 4.327 4.327 4.275 0.052 RESID 164 (D): C 176.423 176.423 176.664 -0.241 RESID 164 (D): CA 55.427 55.427 54.719 0.708 RESID 164 (D): H 8.188 8.188 7.834 0.354 RESID 165 (D): N 118.967 118.967 118.438 0.529 RESID 165 (D): HA 4.443 4.443 4.452 -0.009 RESID 165 (D): C 175.654 175.654 176.241 -0.587 RESID 165 (D): CA 54.707 54.707 54.888 -0.181 RESID 165 (D): CB 40.973 40.973 41.269 -0.296 RESID 165 (D): H 7.701 7.701 7.966 -0.265 RESID 166 (I): N 122.002 122.002 119.434 2.568 RESID 166 (I): HA 4.049 4.049 4.034 0.015 RESID 166 (I): C 175.180 175.180 175.069 0.111 RESID 166 (I): CA 60.396 60.396 59.690 0.706 RESID 166 (I): CB 39.185 39.185 37.703 1.482 RESID 166 (I): H 7.388 7.388 7.265 0.123 N HA C CA CB H RESID 3 (S): 1.167 -0.076 -0.038 -0.762 -0.254 -0.464 RESID 4 (N): 4.069 -0.147 -1.080 -0.174 0.303 0.303 RESID 5 (A): 0.079 -0.428 -0.728 0.865 -0.344 1.270 RESID 6 (A): -3.655 -0.219 0.832 0.253 -0.064 0.523 RESID 7 (R): 1.752 -0.271 0.979 -0.149 -0.833 -0.108 RESID 8 (V): 4.244 -0.547 -0.521 1.922 0.471 0.236 RESID 9 (V): -0.633 -0.182 -0.403 0.224 0.462 0.549 RESID 10 (A): 1.133 -0.104 -2.589 -0.053 -0.519 -0.263 RESID 11 (T): 1.027 -0.181 -1.030 0.184 0.112 -0.329 RESID 12 (A): 1.274 -0.060 0.054 0.744 0.674 0.080 RESID 13 (K): 0.091 -0.112 1.747 -0.367 -0.029 0.287 RESID 14 (D): 2.486 -0.061 1.075 0.604 -0.382 -0.071 RESID 15 (F): 1.250 0.115 0.422 0.569 -1.494 0.336 RESID 16 (D): 1.705 -0.464 0.452 0.719 1.221 0.395 RESID 17 (K): -1.272 -0.061 0.084 0.117 0.059 -0.131 RESID 18 (V): -6.232 0.513 0.048 -2.179 -1.236 -0.577 RESID 19 (G): 1.037 ----- 0.569 0.458 ----- 0.090 RESID 20 (L): 2.198 0.292 0.976 -0.563 0.084 -0.289 RESID 21 (G): -2.196 ----- 0.260 -0.055 ----- -0.005 RESID 22 (I): -0.657 0.217 -1.523 -3.544 -1.823 0.283 RESID 23 (I): 0.724 -0.064 -0.224 1.779 0.043 -0.511 RESID 24 (G): -4.484 ----- -0.686 0.980 ----- -0.527 RESID 25 (Y): 0.118 -0.021 -1.130 0.213 0.165 -0.362 RESID 26 (Y): 0.089 -0.033 0.720 1.806 -0.738 0.027 RESID 27 (L): -0.858 0.497 0.113 0.185 1.626 0.466 RESID 28 (Q): 1.127 -0.147 -0.961 1.623 0.417 -0.185 RESID 29 (L): 0.506 -0.143 1.727 1.208 0.574 0.575 RESID 30 (Y): -0.313 0.318 -1.290 -1.204 1.443 -0.252 RESID 31 (A): 0.861 -0.225 -0.502 0.670 -0.014 0.301 RESID 32 (V): -1.784 -0.210 -0.917 1.009 0.363 0.443 RESID 33 (E): -0.777 -0.199 0.889 0.181 -0.265 -0.138 RESID 34 (L): 0.298 -0.268 0.796 -0.083 0.784 1.067 RESID 35 (I): 1.621 -0.031 -0.591 0.172 0.984 0.709 RESID 36 (L): -3.844 -0.030 -0.209 -1.363 -1.085 0.475 RESID 37 (S): 2.627 -0.077 -0.258 0.582 -0.125 -0.336 RESID 38 (E): 1.523 0.100 -0.689 -0.959 0.039 -0.307 RESID 39 (E): 3.250 -0.134 0.766 0.069 0.144 0.070 RESID 40 (D): -0.790 -0.102 -0.419 -0.365 -1.022 0.414 RESID 41 (R): -3.694 -0.135 0.350 -0.577 -1.347 -1.013 RESID 42 (S): 0.036 -0.128 -0.210 -0.730 0.801 -0.015 RESID 43 (Q): 0.157 0.107 0.547 -0.812 -0.640 0.118 RESID 44 (E): 0.595 -0.161 0.863 0.995 -0.335 0.190 RESID 45 (M): 2.961 0.218 -0.593 -1.859 0.033 -0.210 RESID 46 (T): 3.655 -0.308 0.233 -0.053 -0.238 -0.433 RESID 47 (A): 0.987 -0.170 0.284 0.496 -0.623 0.463 RESID 48 (L): 1.212 0.125 -0.505 0.142 -0.452 -0.275 RESID 49 (A): 0.663 -0.056 -0.618 0.685 -1.044 0.190 RESID 50 (T): -1.133 -0.144 -0.440 -0.644 0.581 0.276 RESID 51 (E): 0.869 0.196 1.168 0.144 -0.051 -0.016 RESID 52 (L): 2.540 -0.125 -0.168 0.310 0.283 1.137 RESID 53 (L): -0.043 0.166 0.932 0.426 0.284 0.841 RESID 54 (D): 1.648 -0.049 0.526 0.201 0.228 0.049 RESID 55 (T): 3.381 -0.174 0.274 0.619 0.233 0.739 RESID 56 (I): 2.742 -0.081 -0.222 -0.198 0.911 0.348 RESID 57 (E): 0.373 0.060 0.162 -0.570 -0.166 -0.036 RESID 58 (A): -0.363 -0.113 0.437 0.140 -0.557 -0.222 RESID 59 (F): 2.318 0.051 0.004 -0.160 -0.219 -0.580 RESID 60 (K): -2.174 -0.164 1.298 0.679 -0.079 -0.756 RESID 61 (K): 1.083 -0.032 -0.267 -0.538 0.277 -0.243 RESID 62 (E): 4.165 -0.113 1.074 0.229 -0.039 0.338 RESID 63 (I): 1.610 -0.427 0.698 1.134 -2.189 0.320 RESID 64 (G): -1.792 ----- 0.217 -1.147 ----- -0.599 RESID 65 (G): 1.112 ----- -0.489 0.463 ----- -0.487 RESID 66 (E): 2.199 0.073 0.193 -1.568 0.161 -0.395 RESID 67 (S): 5.413 -0.253 -0.576 -0.343 0.447 -0.036 RESID 68 (E): -0.060 0.034 -1.594 -2.348 0.656 -0.582 RESID 69 (A): 3.688 -0.155 -0.433 -2.053 1.043 -0.085 RESID 70 (E): 3.394 0.138 2.187 -1.235 0.374 0.759 RESID 71 (D): 2.561 0.019 -0.336 -2.169 -0.391 0.723 RESID 72 (S): 2.968 -0.392 1.380 1.479 0.623 0.314 RESID 73 (D): -2.662 -0.189 0.590 0.234 1.129 -0.454 RESID 74 (K): 3.591 -0.243 -0.753 -0.599 -1.071 0.833 RESID 75 (S): 1.510 -0.108 -0.423 -0.464 -0.093 0.279 RESID 76 (L): 1.588 0.020 0.779 -0.742 -0.155 0.171 RESID 77 (H): 1.984 0.225 0.691 -1.407 0.639 -0.268 RESID 78 (V): 1.769 0.031 0.101 0.082 -0.110 0.410 RESID 79 (M): 0.427 -0.099 2.781 0.219 1.793 0.073 RESID 80 (N): -0.358 -0.368 1.172 0.026 1.071 -0.271 RESID 81 (T): -1.296 -0.015 -1.332 0.369 0.221 0.055 RESID 82 (L): -1.973 -0.004 -1.288 -1.686 0.647 -0.002 RESID 83 (I): 1.832 -0.089 -0.856 -0.870 -0.255 0.241 RESID 84 (H): 0.887 0.106 -0.036 -0.419 0.925 -1.367 RESID 85 (D): 2.828 -0.208 -0.969 0.072 0.175 0.583 RESID 86 (Q): -4.058 -0.139 0.626 -0.878 0.228 0.227 RESID 87 (E): 1.353 0.388 0.020 -0.561 0.138 0.185 RESID 88 (K): -0.195 -0.287 -1.480 0.562 0.018 -0.818 RESID 89 (A): 0.438 -0.293 -1.465 0.809 0.750 0.544 RESID 90 (K): -1.230 1.313 -0.814 -0.037 1.371 -0.849 RESID 91 (I): -1.710 -0.181 0.533 -1.052 -0.388 -0.086 RESID 92 (Y): 1.699 -0.014 0.147 -0.231 0.683 0.815 RESID 93 (M): -2.371 -0.159 2.474 -0.686 -1.433 -0.544 RESID 94 (L): 4.965 -0.047 -0.440 0.168 0.740 0.566 RESID 95 (N): 3.463 -0.121 1.076 0.019 ----- 1.113 RESID 96 (F): 2.349 0.106 0.409 0.518 ----- 0.273 RESID 97 (T): 0.156 -0.410 -0.254 0.671 -0.477 -0.489 RESID 98 (M): -0.973 0.092 -0.281 1.065 0.678 0.236 RESID 99 (S): -1.971 -0.028 -0.421 0.898 -0.153 -0.826 RESID 100 (L): 1.966 -0.086 -0.681 0.648 0.278 -0.225 RESID 101 (Y): 1.225 -0.018 -0.486 0.697 2.650 0.195 RESID 102 (N): 1.762 0.003 1.318 -0.345 ----- -0.088 RESID 103 (E): -0.119 0.047 0.086 0.022 -0.081 -0.048 RESID 104 (K): 1.154 0.039 -0.379 -1.996 -3.016 0.920 RESID 105 (L): 2.802 -0.086 1.557 0.465 1.225 0.670 RESID 106 (K): -0.409 0.259 -0.354 0.338 -0.190 -0.602 RESID 107 (Q): 2.881 -0.098 -0.604 0.114 -1.148 -0.017 RESID 108 (L): 3.156 -0.685 0.493 0.806 0.296 1.122 RESID 109 (K): 2.076 0.082 0.770 0.051 -0.096 -0.379 RESID 110 (D): 3.572 -0.367 2.294 1.383 -0.554 0.155 RESID 111 (G): 3.853 ----- ----- -2.410 ----- 1.203 RESID 112 (P): ----- 0.539 -0.710 -1.594 2.782 ----- RESID 113 (W): 0.399 -0.159 -0.681 1.466 -4.149 0.126 RESID 114 (D): 2.205 0.101 0.848 -0.448 1.101 -1.173 RESID 115 (V): -1.419 0.111 -0.182 -0.256 -0.517 -0.112 RESID 116 (M): 1.237 0.134 1.233 -1.346 -1.837 -0.299 RESID 117 (L): 5.520 0.156 0.420 -0.492 -1.278 -0.748 RESID 118 (K): -0.384 -0.138 -0.832 0.456 0.056 -0.135 RESID 119 (R): -0.744 -0.122 0.895 0.098 -0.346 0.303 RESID 120 (S): 0.501 0.057 -0.680 0.878 0.492 0.425 RESID 121 (L): 3.045 0.026 0.789 0.942 -0.477 -0.066 RESID 122 (W): 1.340 0.020 -1.694 -0.093 0.677 0.135 RESID 123 (C): 0.632 0.047 -0.220 -2.512 -1.543 0.278 RESID 124 (C): -2.499 -0.269 -1.126 1.988 1.296 0.172 RESID 125 (I): -0.592 -0.233 1.687 1.654 0.526 0.199 RESID 126 (D): 4.544 0.105 -0.999 1.360 0.045 0.942 RESID 127 (L): 2.689 0.016 0.665 0.911 1.073 1.464 RESID 128 (I): 2.013 0.198 -1.289 -4.248 1.781 -0.338 RESID 129 (N): 4.754 0.179 0.009 -4.476 0.446 -0.078 RESID 130 (I): -1.604 1.881 -1.287 -2.598 2.196 0.864 RESID 131 (D): 0.139 0.508 -1.717 -1.814 0.494 0.574 RESID 132 (K): 1.963 0.415 -1.746 -3.288 0.530 0.476 RESID 133 (L): 0.656 -0.109 -0.867 -0.205 -1.317 0.329 RESID 134 (Q): 0.495 0.231 2.578 0.437 1.017 0.398 RESID 135 (W): -0.187 0.067 -0.104 3.532 -1.248 0.414 RESID 136 (K): -0.793 -0.193 -0.384 -0.208 0.513 -1.251 RESID 137 (E): -1.797 0.038 -0.275 -0.678 -0.240 -0.206 RESID 138 (N): 1.095 0.194 -1.139 -0.913 1.352 0.698 RESID 139 (I): 1.024 0.065 0.178 0.245 0.510 -0.107 RESID 140 (M): 1.194 -0.195 0.616 3.123 0.707 0.295 RESID 141 (L): -3.688 -0.040 -1.820 -0.019 ----- -0.660 RESID 142 (D): -0.329 -0.018 -2.351 -3.616 -0.269 0.053 RESID 143 (L): -2.566 0.084 -2.462 -1.278 -2.133 -0.206 RESID 144 (I): -3.121 0.350 -0.360 -5.751 0.997 -0.163 RESID 145 (E): -0.290 -0.145 1.176 -0.572 -0.287 -0.032 RESID 146 (Q): -1.818 0.005 0.748 -0.196 0.859 0.963 RESID 147 (G): -0.736 -0.374 -0.754 -0.682 0.263 0.513 RESID 148 (D): 5.231 0.210 -2.861 -0.272 -0.428 0.077 RESID 149 (E): 1.264 0.053 -3.108 -0.283 -0.200 -0.222 RESID 150 (L): 1.805 -0.162 0.195 -0.139 -0.630 0.776 RESID 151 (Q): -0.756 0.401 0.496 -0.852 0.857 0.442 RESID 152 (E): 1.057 0.075 0.002 0.173 0.253 -1.073 RESID 153 (V): -0.792 -0.107 0.628 -0.790 0.037 -0.943 RESID 154 (L): 1.910 -0.139 0.137 -0.301 0.963 -0.197 RESID 155 (A): -2.502 0.320 -0.545 -1.259 -0.198 0.159 RESID 156 (M): -1.169 0.338 -0.812 -2.039 -0.152 -0.632 RESID 157 (N): 0.767 0.387 -2.561 -3.189 0.819 -0.357 RESID 158 (N): 0.248 0.290 -2.644 -2.607 1.347 -0.877 RESID 159 (N): 2.346 0.172 -1.894 -2.703 0.236 0.583 RESID 160 (S): -1.783 0.249 -2.045 -2.527 0.730 0.807 RESID 161 (G): 4.022 0.055 -3.813 -2.795 0.446 -0.062 RESID 162 (E): 1.655 -0.007 0.170 -3.032 0.776 0.347 RESID 163 (L): 6.245 -0.431 1.344 2.840 -0.050 0.753 RESID 164 (D): -2.637 0.052 -0.241 0.708 ----- 0.354 RESID 165 (D): 0.529 -0.009 -0.587 -0.181 -0.296 -0.265 RESID 166 (I): 2.568 0.015 0.111 0.706 1.482 0.123 DATA CS_STAT_INFO N RMS: 2.239 ppm Count: 195 Average Difference: -0.604 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 206 Average Difference: -0.012 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 194 Average Difference: 0.046 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 199 Average Difference: 0.168 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 177 Average Difference: -0.117 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 196 Average Difference: -0.093 +/- 0.514 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 124.248 -1.803 RESID 2 (A): HA 4.045 4.045 4.042 0.003 RESID 2 (A): C 179.992 179.992 178.553 1.439 RESID 2 (A): CA 55.140 55.140 55.008 0.132 RESID 2 (A): CB 18.482 18.482 18.105 0.377 RESID 2 (A): H 8.545 8.545 8.582 -0.037 RESID 3 (S): N 115.544 115.544 112.708 2.836 RESID 3 (S): HA 4.030 4.030 4.093 -0.063 RESID 3 (S): C 176.584 176.584 176.387 0.197 RESID 3 (S): CA 60.748 60.748 61.233 -0.485 RESID 3 (S): CB 62.416 62.416 62.542 -0.126 RESID 3 (S): H 8.009 8.009 8.445 -0.436 RESID 4 (N): N 123.103 123.103 120.055 3.048 RESID 4 (N): HA 4.318 4.318 4.455 -0.137 RESID 4 (N): C 176.215 176.215 177.089 -0.874 RESID 4 (N): CA 55.580 55.580 56.127 -0.547 RESID 4 (N): CB 38.154 38.154 38.336 -0.182 RESID 4 (N): H 7.965 7.965 7.630 0.335 RESID 5 (A): N 122.314 122.314 121.610 0.704 RESID 5 (A): HA 3.560 3.560 3.967 -0.407 RESID 5 (A): C 178.543 178.543 178.970 -0.427 RESID 5 (A): CA 55.774 55.774 55.042 0.732 RESID 5 (A): CB 17.638 17.638 18.183 -0.545 RESID 5 (A): H 8.721 8.721 7.369 1.352 RESID 6 (A): N 117.886 117.886 121.825 -3.939 RESID 6 (A): HA 3.784 3.784 3.895 -0.111 RESID 6 (A): C 180.378 180.378 179.101 1.277 RESID 6 (A): CA 55.240 55.240 55.150 0.090 RESID 6 (A): CB 17.890 17.890 18.186 -0.296 RESID 6 (A): H 7.891 7.891 7.458 0.433 RESID 7 (R): N 120.992 120.992 119.257 1.735 RESID 7 (R): HA 3.770 3.770 4.044 -0.274 RESID 7 (R): C 179.531 179.531 178.597 0.934 RESID 7 (R): CA 59.249 59.249 59.436 -0.187 RESID 7 (R): CB 29.546 29.546 30.402 -0.856 RESID 7 (R): H 7.503 7.503 7.777 -0.274 RESID 8 (V): N 123.707 123.707 119.652 4.055 RESID 8 (V): HA 3.285 3.285 3.809 -0.524 RESID 8 (V): C 177.740 177.740 178.284 -0.544 RESID 8 (V): CA 67.839 67.839 66.162 1.677 RESID 8 (V): CB 31.516 31.516 31.238 0.278 RESID 8 (V): H 8.176 8.176 8.072 0.104 RESID 9 (V): N 119.893 119.893 120.497 -0.604 RESID 9 (V): HA 3.286 3.286 3.494 -0.208 RESID 9 (V): C 177.535 177.535 177.960 -0.425 RESID 9 (V): CA 67.549 67.549 67.294 0.255 RESID 9 (V): CB 31.683 31.683 31.280 0.403 RESID 9 (V): H 8.329 8.329 7.887 0.442 RESID 10 (A): N 122.541 122.541 121.433 1.108 RESID 10 (A): HA 3.971 3.971 4.073 -0.102 RESID 10 (A): C 177.093 177.093 179.694 -2.601 RESID 10 (A): CA 55.448 55.448 55.531 -0.083 RESID 10 (A): CB 17.791 17.791 18.328 -0.537 RESID 10 (A): H 7.802 7.802 8.201 -0.399 RESID 11 (T): N 116.946 116.946 115.384 1.562 RESID 11 (T): HA 3.821 3.821 4.008 -0.187 RESID 11 (T): C 175.702 175.702 176.667 -0.965 RESID 11 (T): CA 66.531 66.531 66.084 0.447 RESID 11 (T): CB 68.493 68.493 68.447 0.046 RESID 11 (T): H 8.187 8.187 8.593 -0.406 RESID 12 (A): N 125.357 125.357 124.091 1.266 RESID 12 (A): HA 4.003 4.003 4.071 -0.068 RESID 12 (A): C 179.401 179.401 179.372 0.029 RESID 12 (A): CA 56.083 56.083 55.316 0.767 RESID 12 (A): CB 18.855 18.855 18.194 0.661 RESID 12 (A): H 8.641 8.641 8.469 0.172 RESID 13 (K): N 117.246 117.246 117.018 0.228 RESID 13 (K): HA 3.964 3.964 4.094 -0.130 RESID 13 (K): C 180.132 180.132 178.377 1.755 RESID 13 (K): CA 58.991 58.991 59.188 -0.197 RESID 13 (K): CB 32.014 32.014 32.069 -0.055 RESID 13 (K): H 7.961 7.961 7.691 0.270 RESID 14 (D): N 122.162 122.162 119.778 2.384 RESID 14 (D): HA 4.355 4.355 4.401 -0.046 RESID 14 (D): C 179.394 179.394 178.282 1.112 RESID 14 (D): CA 57.524 57.524 56.896 0.628 RESID 14 (D): CB 39.984 39.984 40.432 -0.448 RESID 14 (D): H 7.702 7.702 7.866 -0.164 RESID 15 (F): N 119.552 119.552 118.008 1.544 RESID 15 (F): HA 4.307 4.307 4.208 0.099 RESID 15 (F): C 178.383 178.383 177.832 0.551 RESID 15 (F): CA 62.313 62.313 61.523 0.790 RESID 15 (F): CB 37.340 37.340 38.818 -1.478 RESID 15 (F): H 7.970 7.970 7.581 0.389 RESID 16 (D): N 121.464 121.464 119.583 1.881 RESID 16 (D): HA 4.016 4.016 4.444 -0.428 RESID 16 (D): C 179.923 179.923 179.235 0.688 RESID 16 (D): CA 58.030 58.030 57.347 0.683 RESID 16 (D): CB 41.407 41.407 40.163 1.244 RESID 16 (D): H 8.259 8.259 7.825 0.434 RESID 17 (K): N 118.806 118.806 120.336 -1.530 RESID 17 (K): HA 4.047 4.047 4.124 -0.077 RESID 17 (K): C 178.432 178.432 177.808 0.624 RESID 17 (K): CA 59.018 59.018 59.024 -0.006 RESID 17 (K): CB 32.592 32.592 32.671 -0.079 RESID 17 (K): H 7.842 7.842 7.616 0.226 RESID 18 (V): N 110.416 110.416 117.527 -7.111 RESID 18 (V): HA 4.523 4.523 4.081 0.442 RESID 18 (V): C 176.089 176.089 175.916 0.173 RESID 18 (V): CA 60.797 60.797 62.645 -1.849 RESID 18 (V): CB 31.194 31.194 31.977 -0.783 RESID 18 (V): H 7.198 7.198 7.385 -0.187 RESID 19 (G): N 109.008 109.008 108.066 0.942 RESID 19 (G): C 175.070 175.070 174.645 0.425 RESID 19 (G): CA 45.842 45.842 45.357 0.485 RESID 19 (G): H 7.731 7.731 7.745 -0.014 RESID 20 (L): N 125.244 125.244 123.040 2.204 RESID 20 (L): HA 4.938 4.938 4.610 0.328 RESID 20 (L): C 177.890 177.890 176.942 0.948 RESID 20 (L): CA 52.674 52.674 53.141 -0.467 RESID 20 (L): CB 40.239 40.239 40.050 0.189 RESID 20 (L): H 8.102 8.102 8.346 -0.244 RESID 21 (G): N 108.031 108.031 109.608 -1.577 RESID 21 (G): C 176.174 176.174 175.876 0.298 RESID 21 (G): CA 47.352 47.352 47.435 -0.083 RESID 21 (G): H 8.046 8.046 7.976 0.070 RESID 22 (I): N 121.173 121.173 122.009 -0.836 RESID 22 (I): HA 3.944 3.944 3.757 0.187 RESID 22 (I): C 176.119 176.119 177.653 -1.534 RESID 22 (I): CA 61.179 61.179 64.742 -3.563 RESID 22 (I): CB 35.934 35.934 37.943 -2.009 RESID 22 (I): H 8.395 8.395 8.039 0.356 RESID 23 (I): N 120.647 120.647 120.259 0.388 RESID 23 (I): HA 3.713 3.713 3.789 -0.076 RESID 23 (I): C 178.458 178.458 178.471 -0.013 RESID 23 (I): CA 64.266 64.266 62.273 1.993 RESID 23 (I): CB 36.272 36.272 36.119 0.153 RESID 23 (I): H 6.824 6.824 7.539 -0.715 RESID 24 (G): N 103.326 103.326 107.879 -4.553 RESID 24 (G): C 174.914 174.914 175.633 -0.719 RESID 24 (G): CA 47.998 47.998 47.065 0.933 RESID 24 (G): H 7.412 7.412 7.812 -0.400 RESID 25 (Y): N 124.188 124.188 124.200 -0.012 RESID 25 (Y): HA 3.734 3.734 3.790 -0.056 RESID 25 (Y): C 176.055 176.055 177.245 -1.190 RESID 25 (Y): CA 60.962 60.962 60.720 0.242 RESID 25 (Y): CB 37.888 37.888 37.749 0.139 RESID 25 (Y): H 7.861 7.861 8.325 -0.464 RESID 26 (Y): N 117.390 117.390 117.423 -0.033 RESID 26 (Y): HA 3.881 3.881 3.934 -0.053 RESID 26 (Y): C 178.653 178.653 177.969 0.684 RESID 26 (Y): CA 64.270 64.270 62.532 1.738 RESID 26 (Y): CB 37.453 37.453 38.212 -0.759 RESID 26 (Y): H 7.594 7.594 7.658 -0.064 RESID 27 (L): N 118.536 118.536 120.069 -1.533 RESID 27 (L): HA 4.277 4.277 3.860 0.417 RESID 27 (L): C 179.025 179.025 179.182 -0.157 RESID 27 (L): CA 58.382 58.382 57.861 0.521 RESID 27 (L): CB 42.595 42.595 41.218 1.377 RESID 27 (L): H 8.226 8.226 7.833 0.393 RESID 28 (Q): N 119.110 119.110 118.192 0.918 RESID 28 (Q): HA 3.665 3.665 3.821 -0.156 RESID 28 (Q): C 177.406 177.406 178.343 -0.937 RESID 28 (Q): CA 60.626 60.626 59.086 1.540 RESID 28 (Q): CB 28.959 28.959 28.532 0.427 RESID 28 (Q): H 8.007 8.007 8.434 -0.427 RESID 29 (L): N 121.623 121.623 120.835 0.788 RESID 29 (L): HA 3.718 3.718 3.846 -0.128 RESID 29 (L): C 179.706 179.706 178.046 1.660 RESID 29 (L): CA 58.382 58.382 57.514 0.868 RESID 29 (L): CB 42.114 42.114 41.420 0.694 RESID 29 (L): H 7.938 7.938 7.322 0.616 RESID 30 (Y): N 120.084 120.084 120.308 -0.224 RESID 30 (Y): HA 4.132 4.132 3.840 0.292 RESID 30 (Y): C 175.611 175.611 176.953 -1.342 RESID 30 (Y): CA 58.951 58.951 60.852 -1.901 RESID 30 (Y): CB 39.302 39.302 38.003 1.299 RESID 30 (Y): H 7.974 7.974 8.074 -0.100 RESID 31 (A): N 121.802 121.802 121.305 0.497 RESID 31 (A): HA 3.343 3.343 3.691 -0.348 RESID 31 (A): C 178.911 178.911 179.274 -0.363 RESID 31 (A): CA 55.429 55.429 55.009 0.420 RESID 31 (A): CB 17.895 17.895 17.949 -0.054 RESID 31 (A): H 8.504 8.504 8.372 0.132 RESID 32 (V): N 116.528 116.528 118.804 -2.276 RESID 32 (V): HA 3.249 3.249 3.431 -0.182 RESID 32 (V): C 176.963 176.963 177.918 -0.955 RESID 32 (V): CA 67.723 67.723 67.221 0.502 RESID 32 (V): CB 31.403 31.403 31.454 -0.051 RESID 32 (V): H 8.027 8.027 7.906 0.121 RESID 33 (E): N 118.609 118.609 119.409 -0.800 RESID 33 (E): HA 3.804 3.804 3.919 -0.115 RESID 33 (E): C 180.234 180.234 179.102 1.132 RESID 33 (E): CA 59.446 59.446 59.433 0.013 RESID 33 (E): CB 28.711 28.711 29.411 -0.700 RESID 33 (E): H 7.299 7.299 7.530 -0.231 RESID 34 (L): N 120.831 120.831 120.065 0.766 RESID 34 (L): HA 3.702 3.702 3.864 -0.162 RESID 34 (L): C 180.024 180.024 178.565 1.459 RESID 34 (L): CA 57.815 57.815 58.244 -0.429 RESID 34 (L): CB 42.097 42.097 41.579 0.518 RESID 34 (L): H 8.168 8.168 7.188 0.980 RESID 35 (I): N 120.733 120.733 117.491 3.242 RESID 35 (I): HA 3.589 3.589 3.545 0.044 RESID 35 (I): C 178.501 178.501 178.788 -0.287 RESID 35 (I): CA 65.363 65.363 65.015 0.348 RESID 35 (I): CB 38.960 38.960 38.076 0.884 RESID 35 (I): H 8.064 8.064 7.301 0.763 RESID 36 (L): N 115.519 115.519 119.728 -4.209 RESID 36 (L): HA 3.958 3.958 3.976 -0.018 RESID 36 (L): C 178.244 178.244 178.248 -0.004 RESID 36 (L): CA 56.069 56.069 57.440 -1.371 RESID 36 (L): CB 40.528 40.528 41.802 -1.274 RESID 36 (L): H 8.370 8.370 7.801 0.569 RESID 37 (S): N 113.976 113.976 110.732 3.244 RESID 37 (S): HA 4.197 4.197 4.341 -0.144 RESID 37 (S): C 173.934 173.934 173.655 0.279 RESID 37 (S): CA 60.204 60.204 59.588 0.616 RESID 37 (S): CB 63.507 63.507 63.458 0.049 RESID 37 (S): H 7.523 7.523 8.079 -0.556 RESID 38 (E): N 123.219 123.219 121.183 2.036 RESID 38 (E): HA 4.426 4.426 4.413 0.013 RESID 38 (E): C 175.767 175.767 176.260 -0.493 RESID 38 (E): CA 55.046 55.046 54.995 0.051 RESID 38 (E): CB 30.395 30.395 30.773 -0.378 RESID 38 (E): H 7.185 7.185 7.463 -0.278 RESID 39 (E): N 126.955 126.955 125.243 1.712 RESID 39 (E): HA 3.985 3.985 4.081 -0.096 RESID 39 (E): C 176.861 176.861 175.786 1.075 RESID 39 (E): CA 58.331 58.331 58.355 -0.024 RESID 39 (E): CB 30.008 30.008 30.146 -0.138 RESID 39 (E): H 8.632 8.632 8.751 -0.119 RESID 40 (D): N 119.763 119.763 119.433 0.330 RESID 40 (D): HA 4.616 4.616 4.761 -0.145 RESID 40 (D): C 174.989 174.989 175.200 -0.211 RESID 40 (D): CA 53.281 53.281 53.981 -0.700 RESID 40 (D): CB 39.814 39.814 40.972 -1.158 RESID 40 (D): H 8.560 8.560 8.105 0.455 RESID 41 (R): N 119.595 119.595 122.227 -2.632 RESID 41 (R): HA 4.390 4.390 4.638 -0.248 RESID 41 (R): C 175.553 175.553 175.184 0.369 RESID 41 (R): CA 54.707 54.707 55.202 -0.495 RESID 41 (R): CB 31.865 31.865 34.036 -2.171 RESID 41 (R): H 7.443 7.443 8.502 -1.059 RESID 42 (S): N 119.463 119.463 117.223 2.240 RESID 42 (S): HA 4.381 4.381 4.812 -0.431 RESID 42 (S): C 175.361 175.361 175.116 0.245 RESID 42 (S): CA 57.137 57.137 56.480 0.657 RESID 42 (S): CB 65.166 65.166 65.996 -0.830 RESID 42 (S): H 8.556 8.556 8.464 0.092 RESID 43 (Q): N 122.535 122.535 121.827 0.708 RESID 43 (Q): HA 4.018 4.018 3.965 0.053 RESID 43 (Q): C 178.768 178.768 178.343 0.425 RESID 43 (Q): CA 59.073 59.073 59.360 -0.287 RESID 43 (Q): CB 27.871 27.871 28.614 -0.743 RESID 43 (Q): H 9.087 9.087 8.960 0.127 RESID 44 (E): N 120.308 120.308 119.873 0.435 RESID 44 (E): HA 3.982 3.982 4.092 -0.110 RESID 44 (E): C 179.737 179.737 178.810 0.927 RESID 44 (E): CA 60.142 60.142 59.290 0.852 RESID 44 (E): CB 28.801 28.801 29.339 -0.538 RESID 44 (E): H 8.958 8.958 8.623 0.335 RESID 45 (M): N 120.968 120.968 117.921 3.047 RESID 45 (M): HA 4.432 4.432 4.335 0.097 RESID 45 (M): C 178.153 178.153 178.960 -0.807 RESID 45 (M): CA 57.117 57.117 56.960 0.157 RESID 45 (M): CB 32.517 32.517 31.844 0.673 RESID 45 (M): H 7.740 7.740 7.771 -0.031 RESID 46 (T): N 120.159 120.159 116.659 3.500 RESID 46 (T): HA 3.620 3.620 3.915 -0.295 RESID 46 (T): C 176.389 176.389 176.347 0.042 RESID 46 (T): CA 67.416 67.416 66.976 0.440 RESID 46 (T): CB 68.208 68.208 68.722 -0.514 RESID 46 (T): H 8.190 8.190 8.744 -0.554 RESID 47 (A): N 124.729 124.729 123.710 1.019 RESID 47 (A): HA 4.060 4.060 4.146 -0.086 RESID 47 (A): C 179.554 179.554 179.112 0.442 RESID 47 (A): CA 55.195 55.195 54.797 0.398 RESID 47 (A): CB 17.654 17.654 18.404 -0.750 RESID 47 (A): H 8.292 8.292 7.878 0.414 RESID 48 (L): N 122.244 122.244 120.959 1.285 RESID 48 (L): HA 4.195 4.195 4.066 0.129 RESID 48 (L): C 178.022 178.022 178.431 -0.409 RESID 48 (L): CA 57.695 57.695 57.404 0.291 RESID 48 (L): CB 41.236 41.236 41.683 -0.447 RESID 48 (L): H 7.723 7.723 7.782 -0.059 RESID 49 (A): N 120.883 120.883 120.349 0.534 RESID 49 (A): HA 3.854 3.854 3.898 -0.044 RESID 49 (A): C 178.770 178.770 179.356 -0.586 RESID 49 (A): CA 55.836 55.836 55.213 0.623 RESID 49 (A): CB 17.137 17.137 18.113 -0.976 RESID 49 (A): H 8.210 8.210 8.250 -0.040 RESID 50 (T): N 113.676 113.676 114.716 -1.040 RESID 50 (T): HA 3.765 3.765 3.908 -0.143 RESID 50 (T): C 175.836 175.836 176.290 -0.454 RESID 50 (T): CA 66.975 66.975 67.678 -0.703 RESID 50 (T): CB 68.976 68.976 68.383 0.593 RESID 50 (T): H 7.891 7.891 7.578 0.313 RESID 51 (E): N 123.445 123.445 122.600 0.845 RESID 51 (E): HA 4.221 4.221 4.052 0.169 RESID 51 (E): C 179.906 179.906 178.733 1.173 RESID 51 (E): CA 59.436 59.436 59.195 0.241 RESID 51 (E): CB 29.498 29.498 29.565 -0.067 RESID 51 (E): H 7.877 7.877 7.609 0.268 RESID 52 (L): N 121.629 121.629 119.521 2.108 RESID 52 (L): HA 3.907 3.907 4.007 -0.100 RESID 52 (L): C 178.993 178.993 179.085 -0.092 RESID 52 (L): CA 57.840 57.840 57.713 0.127 RESID 52 (L): CB 42.076 42.076 41.794 0.282 RESID 52 (L): H 8.670 8.670 7.678 0.992 RESID 53 (L): N 119.996 119.996 120.069 -0.073 RESID 53 (L): HA 3.949 3.949 3.787 0.162 RESID 53 (L): C 179.950 179.950 179.043 0.907 RESID 53 (L): CA 58.480 58.480 58.135 0.345 RESID 53 (L): CB 41.341 41.341 41.071 0.270 RESID 53 (L): H 8.336 8.336 7.655 0.681 RESID 54 (D): N 120.632 120.632 119.123 1.509 RESID 54 (D): HA 4.409 4.409 4.467 -0.058 RESID 54 (D): C 179.383 179.383 178.912 0.471 RESID 54 (D): CA 57.510 57.510 57.343 0.167 RESID 54 (D): CB 40.275 40.275 40.024 0.251 RESID 54 (D): H 7.884 7.884 7.814 0.070 RESID 55 (T): N 121.006 121.006 117.706 3.300 RESID 55 (T): HA 3.923 3.923 4.152 -0.229 RESID 55 (T): C 177.066 177.066 176.880 0.186 RESID 55 (T): CA 67.018 67.018 66.380 0.637 RESID 55 (T): CB 68.725 68.725 68.565 0.160 RESID 55 (T): H 8.279 8.279 7.574 0.705 RESID 56 (I): N 125.465 125.465 123.010 2.455 RESID 56 (I): HA 3.748 3.748 3.828 -0.080 RESID 56 (I): C 177.879 177.879 178.243 -0.364 RESID 56 (I): CA 65.765 65.765 66.559 -0.794 RESID 56 (I): CB 38.646 38.646 37.891 0.756 RESID 56 (I): H 8.872 8.872 8.794 0.078 RESID 57 (E): N 119.951 119.951 119.508 0.443 RESID 57 (E): HA 4.034 4.034 4.010 0.024 RESID 57 (E): C 179.357 179.357 179.087 0.270 RESID 57 (E): CA 59.241 59.241 59.773 -0.532 RESID 57 (E): CB 29.226 29.226 29.454 -0.228 RESID 57 (E): H 8.024 8.024 8.508 -0.484 RESID 58 (A): N 122.402 122.402 122.676 -0.274 RESID 58 (A): HA 4.044 4.044 4.168 -0.124 RESID 58 (A): C 180.049 180.049 179.556 0.493 RESID 58 (A): CA 55.167 55.167 54.974 0.193 RESID 58 (A): CB 17.836 17.836 18.391 -0.555 RESID 58 (A): H 8.026 8.026 8.191 -0.165 RESID 59 (F): N 122.034 122.034 120.674 1.360 RESID 59 (F): HA 4.165 4.165 4.169 -0.004 RESID 59 (F): C 177.169 177.169 177.295 -0.126 RESID 59 (F): CA 61.373 61.373 61.477 -0.104 RESID 59 (F): CB 39.384 39.384 39.550 -0.166 RESID 59 (F): H 8.243 8.243 8.941 -0.698 RESID 60 (K): N 117.415 117.415 119.444 -2.029 RESID 60 (K): HA 3.490 3.490 3.663 -0.173 RESID 60 (K): C 179.705 179.705 178.729 0.976 RESID 60 (K): CA 60.051 60.051 59.559 0.491 RESID 60 (K): CB 32.376 32.376 32.505 -0.129 RESID 60 (K): H 7.978 7.978 8.576 -0.598 RESID 61 (K): N 119.540 119.540 117.992 1.548 RESID 61 (K): HA 3.942 3.942 3.965 -0.023 RESID 61 (K): C 178.728 178.728 178.856 -0.128 RESID 61 (K): CA 58.878 58.878 59.474 -0.596 RESID 61 (K): CB 32.626 32.626 32.261 0.365 RESID 61 (K): H 7.853 7.853 7.940 -0.087 RESID 62 (E): N 121.166 121.166 117.226 3.940 RESID 62 (E): HA 3.933 3.933 4.025 -0.092 RESID 62 (E): C 178.405 178.405 177.297 1.108 RESID 62 (E): CA 58.655 58.655 58.489 0.166 RESID 62 (E): CB 29.439 29.439 29.678 -0.239 RESID 62 (E): H 7.956 7.956 7.714 0.242 RESID 63 (I): N 117.896 117.896 116.423 1.473 RESID 63 (I): HA 3.707 3.707 4.152 -0.445 RESID 63 (I): C 177.438 177.438 176.776 0.662 RESID 63 (I): CA 61.473 61.473 60.331 1.142 RESID 63 (I): CB 36.546 36.546 38.871 -2.325 RESID 63 (I): H 7.652 7.652 7.309 0.343 RESID 64 (G): N 108.028 108.028 109.267 -1.239 RESID 64 (G): C 175.261 175.261 175.009 0.252 RESID 64 (G): CA 45.891 45.891 46.827 -0.936 RESID 64 (G): H 7.654 7.654 8.284 -0.630 RESID 65 (G): N 108.488 108.488 107.399 1.089 RESID 65 (G): C 174.844 174.844 175.337 -0.493 RESID 65 (G): CA 45.608 45.608 45.182 0.426 RESID 65 (G): H 7.817 7.817 8.100 -0.283 RESID 66 (E): N 121.078 121.078 118.580 2.498 RESID 66 (E): HA 4.167 4.167 4.136 0.031 RESID 66 (E): C 177.218 177.218 176.918 0.300 RESID 66 (E): CA 57.075 57.075 58.794 -1.719 RESID 66 (E): CB 30.015 30.015 29.853 0.162 RESID 66 (E): H 8.195 8.195 8.567 -0.372 RESID 67 (S): N 116.370 116.370 110.665 5.705 RESID 67 (S): HA 4.187 4.187 4.524 -0.337 RESID 67 (S): C 174.670 174.670 175.470 -0.800 RESID 67 (S): CA 58.875 58.875 59.756 -0.881 RESID 67 (S): CB 63.783 63.783 63.619 0.164 RESID 67 (S): H 8.205 8.205 8.213 -0.008 RESID 68 (E): N 122.388 122.388 122.574 -0.186 RESID 68 (E): HA 4.173 4.173 4.114 0.059 RESID 68 (E): C 176.364 176.364 178.128 -1.764 RESID 68 (E): CA 56.734 56.734 58.940 -2.206 RESID 68 (E): CB 29.986 29.986 29.332 0.653 RESID 68 (E): H 8.170 8.170 8.801 -0.631 RESID 69 (A): N 124.265 124.265 120.606 3.659 RESID 69 (A): HA 4.212 4.212 4.360 -0.148 RESID 69 (A): C 178.042 178.042 178.999 -0.957 RESID 69 (A): CA 52.468 52.468 54.522 -2.054 RESID 69 (A): CB 19.411 19.411 18.275 1.136 RESID 69 (A): H 7.931 7.931 7.961 -0.030 RESID 70 (E): N 121.086 121.086 117.774 3.312 RESID 70 (E): HA 4.110 4.110 4.063 0.047 RESID 70 (E): C 180.047 180.047 178.216 1.831 RESID 70 (E): CA 57.325 57.325 58.888 -1.563 RESID 70 (E): CB 29.969 29.969 29.531 0.438 RESID 70 (E): H 8.447 8.447 7.759 0.688 RESID 71 (D): N 120.210 120.210 118.012 2.198 RESID 71 (D): HA 4.545 4.545 4.473 0.072 RESID 71 (D): C 176.385 176.385 176.763 -0.378 RESID 71 (D): CA 54.149 54.149 56.282 -2.133 RESID 71 (D): CB 40.756 40.756 41.146 -0.390 RESID 71 (D): H 8.308 8.308 7.667 0.641 RESID 72 (S): N 116.137 116.137 112.235 3.902 RESID 72 (S): HA 4.259 4.259 4.589 -0.330 RESID 72 (S): C 174.578 174.578 173.050 1.528 RESID 72 (S): CA 58.851 58.851 58.203 0.648 RESID 72 (S): CB 63.870 63.870 63.519 0.351 RESID 72 (S): H 7.954 7.954 7.840 0.114 RESID 73 (D): N 122.500 122.500 127.502 -5.002 RESID 73 (D): HA 4.534 4.534 4.727 -0.193 RESID 73 (D): C 176.903 176.903 176.457 0.446 RESID 73 (D): CA 54.442 54.442 53.673 0.769 RESID 73 (D): CB 41.253 41.253 40.492 0.761 RESID 73 (D): H 8.384 8.384 8.824 -0.440 RESID 74 (K): N 123.374 123.374 119.247 4.127 RESID 74 (K): HA 4.099 4.099 4.378 -0.279 RESID 74 (K): C 177.606 177.606 178.418 -0.812 RESID 74 (K): CA 57.527 57.527 58.479 -0.952 RESID 74 (K): CB 32.115 32.115 33.339 -1.224 RESID 74 (K): H 8.338 8.338 7.693 0.645 RESID 75 (S): N 116.404 116.404 115.513 0.891 RESID 75 (S): HA 4.190 4.190 4.256 -0.066 RESID 75 (S): C 176.030 176.030 176.525 -0.495 RESID 75 (S): CA 60.560 60.560 60.988 -0.428 RESID 75 (S): CB 62.971 62.971 63.216 -0.245 RESID 75 (S): H 8.409 8.409 8.297 0.112 RESID 76 (L): N 123.753 123.753 123.169 0.584 RESID 76 (L): HA 4.121 4.121 4.112 0.009 RESID 76 (L): C 178.263 178.263 177.690 0.573 RESID 76 (L): CA 56.665 56.665 57.275 -0.610 RESID 76 (L): CB 41.538 41.538 41.782 -0.244 RESID 76 (L): H 8.068 8.068 7.899 0.169 RESID 77 (H): N 120.235 120.235 118.047 2.188 RESID 77 (H): HA 4.372 4.372 4.181 0.191 RESID 77 (H): C 177.974 177.974 177.109 0.865 RESID 77 (H): CA 58.504 58.504 59.798 -1.294 RESID 77 (H): CB 30.124 30.124 29.505 0.619 RESID 77 (H): H 7.955 7.955 8.163 -0.208 RESID 78 (V): N 121.721 121.721 120.292 1.429 RESID 78 (V): HA 3.612 3.612 3.669 -0.057 RESID 78 (V): C 177.688 177.688 177.768 -0.080 RESID 78 (V): CA 65.817 65.817 65.761 0.056 RESID 78 (V): CB 31.729 31.729 31.400 0.329 RESID 78 (V): H 7.953 7.953 7.544 0.409 RESID 79 (M): N 119.138 119.138 118.706 0.432 RESID 79 (M): HA 3.879 3.879 3.989 -0.110 RESID 79 (M): C 180.609 180.609 177.868 2.741 RESID 79 (M): CA 59.210 59.210 59.187 0.023 RESID 79 (M): CB 34.157 34.157 32.259 1.898 RESID 79 (M): H 8.132 8.132 8.000 0.132 RESID 80 (N): N 117.000 117.000 117.078 -0.078 RESID 80 (N): HA 4.161 4.161 4.524 -0.363 RESID 80 (N): C 178.212 178.212 176.953 1.259 RESID 80 (N): CA 56.827 56.827 56.867 -0.041 RESID 80 (N): CB 38.920 38.920 37.904 1.016 RESID 80 (N): H 8.195 8.195 8.427 -0.232 RESID 81 (T): N 116.021 116.021 117.532 -1.511 RESID 81 (T): HA 3.975 3.975 4.039 -0.064 RESID 81 (T): C 175.237 175.237 176.660 -1.423 RESID 81 (T): CA 66.507 66.507 66.997 -0.490 RESID 81 (T): CB 68.813 68.813 68.433 0.380 RESID 81 (T): H 7.952 7.952 7.912 0.040 RESID 82 (L): N 119.041 119.041 120.135 -1.094 RESID 82 (L): HA 4.040 4.040 4.057 -0.017 RESID 82 (L): C 177.541 177.541 178.187 -0.646 RESID 82 (L): CA 56.468 56.468 57.641 -1.173 RESID 82 (L): CB 42.247 42.247 41.835 0.412 RESID 82 (L): H 7.655 7.655 7.512 0.143 RESID 83 (I): N 118.063 118.063 115.240 2.823 RESID 83 (I): HA 3.805 3.805 3.935 -0.130 RESID 83 (I): C 176.681 176.681 177.286 -0.605 RESID 83 (I): CA 63.188 63.188 63.584 -0.396 RESID 83 (I): CB 37.939 37.939 38.486 -0.547 RESID 83 (I): H 7.455 7.455 7.143 0.312 RESID 84 (H): N 116.118 116.118 115.396 0.722 RESID 84 (H): HA 4.568 4.568 4.467 0.101 RESID 84 (H): C 175.568 175.568 175.657 -0.089 RESID 84 (H): CA 58.425 58.425 58.835 -0.410 RESID 84 (H): CB 31.801 31.801 30.872 0.929 RESID 84 (H): H 7.168 7.168 8.503 -1.335 RESID 85 (D): N 122.411 122.411 119.936 2.475 RESID 85 (D): HA 4.546 4.546 4.707 -0.161 RESID 85 (D): C 175.527 175.527 176.820 -1.293 RESID 85 (D): CA 53.215 53.215 53.408 -0.193 RESID 85 (D): CB 40.936 40.936 40.705 0.231 RESID 85 (D): H 8.576 8.576 8.022 0.554 RESID 86 (Q): N 122.561 122.561 126.737 -4.176 RESID 86 (Q): HA 4.077 4.077 4.119 -0.042 RESID 86 (Q): C 178.518 178.518 178.172 0.346 RESID 86 (Q): CA 57.816 57.816 58.540 -0.724 RESID 86 (Q): CB 29.165 29.165 28.649 0.516 RESID 86 (Q): H 8.715 8.715 8.412 0.303 RESID 87 (E): N 121.616 121.616 120.341 1.275 RESID 87 (E): HA 4.042 4.042 3.720 0.322 RESID 87 (E): C 178.154 178.154 178.215 -0.061 RESID 87 (E): CA 59.051 59.051 59.700 -0.650 RESID 87 (E): CB 29.231 29.231 28.983 0.249 RESID 87 (E): H 8.073 8.073 7.857 0.216 RESID 88 (K): N 119.006 119.006 119.293 -0.287 RESID 88 (K): HA 3.754 3.754 4.061 -0.307 RESID 88 (K): C 177.129 177.129 178.650 -1.521 RESID 88 (K): CA 59.721 59.721 59.159 0.562 RESID 88 (K): CB 32.253 32.253 32.242 0.011 RESID 88 (K): H 7.525 7.525 8.333 -0.808 RESID 89 (A): N 121.945 121.945 121.587 0.358 RESID 89 (A): HA 3.734 3.734 4.065 -0.331 RESID 89 (A): C 177.545 177.545 179.018 -1.473 RESID 89 (A): CA 55.977 55.977 55.177 0.800 RESID 89 (A): CB 18.763 18.763 18.075 0.689 RESID 89 (A): H 8.472 8.472 8.052 0.420 RESID 90 (K): N 117.743 117.743 118.896 -1.153 RESID 90 (K): HA 4.015 4.015 2.760 1.255 RESID 90 (K): C 177.667 177.667 178.611 -0.944 RESID 90 (K): CA 58.703 58.703 58.651 0.052 RESID 90 (K): CB 32.779 32.779 31.455 1.324 RESID 90 (K): H 6.684 6.684 7.721 -1.037 RESID 91 (I): N 117.216 117.216 118.491 -1.275 RESID 91 (I): HA 3.414 3.414 3.658 -0.244 RESID 91 (I): C 178.422 178.422 177.845 0.577 RESID 91 (I): CA 64.094 64.094 65.156 -1.062 RESID 91 (I): CB 37.481 37.481 37.763 -0.282 RESID 91 (I): H 7.196 7.196 7.378 -0.182 RESID 92 (Y): N 122.201 122.201 121.192 1.009 RESID 92 (Y): HA 4.047 4.047 4.047 0.000 RESID 92 (Y): C 177.726 177.726 177.435 0.291 RESID 92 (Y): CA 61.771 61.771 61.696 0.075 RESID 92 (Y): CB 39.295 39.295 38.309 0.987 RESID 92 (Y): H 8.466 8.466 7.706 0.760 RESID 93 (M): N 117.420 117.420 119.585 -2.165 RESID 93 (M): HA 3.896 3.896 3.904 -0.008 RESID 93 (M): C 180.221 180.221 177.733 2.488 RESID 93 (M): CA 57.586 57.586 58.106 -0.520 RESID 93 (M): CB 30.854 30.854 32.143 -1.289 RESID 93 (M): H 8.269 8.269 8.703 -0.434 RESID 94 (L): N 125.183 125.183 120.638 4.545 RESID 94 (L): HA 3.826 3.826 3.896 -0.070 RESID 94 (L): C 177.787 177.787 178.283 -0.496 RESID 94 (L): CA 58.729 58.729 58.605 0.124 RESID 94 (L): CB 42.188 42.188 41.502 0.686 RESID 94 (L): H 8.733 8.733 8.028 0.705 RESID 95 (N): N 121.517 121.517 118.576 2.941 RESID 95 (N): HA 4.184 4.184 4.349 -0.165 RESID 95 (N): C 178.481 178.481 177.884 0.597 RESID 95 (N): CA 56.312 56.312 56.008 0.304 RESID 95 (N): H 8.951 8.951 8.405 0.546 RESID 96 (F): N 122.778 122.778 121.431 1.347 RESID 96 (F): HA 4.341 4.341 4.149 0.192 RESID 96 (F): C 177.925 177.925 176.947 0.978 RESID 96 (F): CA 62.427 62.427 61.933 0.494 RESID 96 (F): H 8.454 8.454 8.677 -0.223 RESID 97 (T): N 117.115 117.115 116.623 0.492 RESID 97 (T): HA 3.369 3.369 3.799 -0.430 RESID 97 (T): C 176.185 176.185 176.930 -0.745 RESID 97 (T): CA 68.090 68.090 66.794 1.296 RESID 97 (T): CB 68.087 68.087 68.269 -0.182 RESID 97 (T): H 8.209 8.209 8.602 -0.394 RESID 98 (M): N 119.373 119.373 120.486 -1.113 RESID 98 (M): HA 4.360 4.360 4.253 0.107 RESID 98 (M): C 177.887 177.887 178.352 -0.465 RESID 98 (M): CA 58.143 58.143 57.660 0.483 RESID 98 (M): CB 31.948 31.948 30.944 1.004 RESID 98 (M): H 8.958 8.958 8.938 0.020 RESID 99 (S): N 114.517 114.517 116.035 -1.518 RESID 99 (S): HA 4.043 4.043 4.170 -0.127 RESID 99 (S): C 176.195 176.195 176.820 -0.625 RESID 99 (S): CA 62.481 62.481 61.434 1.047 RESID 99 (S): CB 62.692 62.692 62.760 -0.068 RESID 99 (S): H 7.708 7.708 7.966 -0.258 RESID 100 (L): N 125.126 125.126 123.676 1.450 RESID 100 (L): HA 3.913 3.913 4.008 -0.095 RESID 100 (L): C 177.327 177.327 178.249 -0.922 RESID 100 (L): CA 58.005 58.005 57.319 0.686 RESID 100 (L): CB 41.841 41.841 41.479 0.362 RESID 100 (L): H 7.277 7.277 7.696 -0.419 RESID 101 (Y): N 120.940 120.940 119.741 1.199 RESID 101 (Y): HA 4.143 4.143 4.236 -0.093 RESID 101 (Y): C 176.784 176.784 177.480 -0.696 RESID 101 (Y): CA 61.543 61.543 59.917 1.626 RESID 101 (Y): CB 40.909 40.909 38.201 2.708 RESID 101 (Y): H 8.858 8.858 8.921 -0.063 RESID 102 (N): N 119.067 119.067 117.647 1.420 RESID 102 (N): HA 4.116 4.116 4.052 0.064 RESID 102 (N): C 178.713 178.713 177.202 1.511 RESID 102 (N): CA 55.734 55.734 55.856 -0.122 RESID 102 (N): H 8.700 8.700 8.812 -0.112 RESID 103 (E): N 119.558 119.558 120.268 -0.710 RESID 103 (E): HA 3.944 3.944 3.921 0.023 RESID 103 (E): C 179.012 179.012 178.816 0.196 RESID 103 (E): CA 59.506 59.506 59.726 -0.220 RESID 103 (E): CB 29.349 29.349 29.530 -0.181 RESID 103 (E): H 7.599 7.599 7.904 -0.305 RESID 104 (K): N 120.218 120.218 118.414 1.804 RESID 104 (K): HA 4.051 4.051 4.060 -0.009 RESID 104 (K): C 178.477 178.477 179.018 -0.541 RESID 104 (K): CA 56.534 56.534 58.005 -1.470 RESID 104 (K): CB 29.108 29.108 32.053 -2.946 RESID 104 (K): H 8.311 8.311 7.481 0.830 RESID 105 (L): N 122.110 122.110 119.998 2.112 RESID 105 (L): HA 3.774 3.774 3.874 -0.100 RESID 105 (L): C 180.224 180.224 178.768 1.456 RESID 105 (L): CA 58.148 58.148 57.516 0.632 RESID 105 (L): CB 42.394 42.394 41.182 1.212 RESID 105 (L): H 8.604 8.604 7.870 0.734 RESID 106 (K): N 119.031 119.031 119.291 -0.260 RESID 106 (K): HA 4.035 4.035 3.850 0.185 RESID 106 (K): C 178.496 178.496 179.629 -1.133 RESID 106 (K): CA 59.820 59.820 59.333 0.487 RESID 106 (K): CB 31.956 31.956 32.163 -0.207 RESID 106 (K): H 7.339 7.339 7.985 -0.646 RESID 107 (Q): N 121.417 121.417 118.249 3.168 RESID 107 (Q): HA 3.744 3.744 3.834 -0.090 RESID 107 (Q): C 178.103 178.103 178.458 -0.355 RESID 107 (Q): CA 58.582 58.582 58.111 0.471 RESID 107 (Q): CB 26.969 26.969 27.847 -0.878 RESID 107 (Q): H 7.590 7.590 7.589 0.001 RESID 108 (L): N 120.629 120.629 118.820 1.809 RESID 108 (L): HA 3.806 3.806 4.474 -0.668 RESID 108 (L): C 178.978 178.978 178.512 0.466 RESID 108 (L): CA 58.306 58.306 57.363 0.943 RESID 108 (L): CB 42.112 42.112 41.784 0.328 RESID 108 (L): H 8.450 8.450 7.354 1.096 RESID 109 (K): N 119.584 119.584 117.503 2.081 RESID 109 (K): HA 4.166 4.166 4.086 0.080 RESID 109 (K): C 177.859 177.859 177.115 0.744 RESID 109 (K): CA 58.746 58.746 58.738 0.008 RESID 109 (K): CB 32.637 32.637 32.739 -0.102 RESID 109 (K): H 7.295 7.295 7.824 -0.529 RESID 110 (D): N 116.950 116.950 113.257 3.693 RESID 110 (D): HA 4.604 4.604 4.978 -0.374 RESID 110 (D): C 177.157 177.157 174.992 2.165 RESID 110 (D): CA 55.768 55.768 54.345 1.423 RESID 110 (D): CB 42.724 42.724 43.474 -0.750 RESID 110 (D): H 7.807 7.807 7.698 0.109 RESID 111 (G): N 114.046 114.046 110.138 3.908 RESID 111 (G): CA 41.845 41.845 44.246 -2.401 RESID 111 (G): H 8.554 8.554 7.414 1.140 RESID 112 (P): HA 4.552 4.552 4.060 0.492 RESID 112 (P): C 174.967 174.967 175.853 -0.886 RESID 112 (P): CA 61.222 61.222 62.763 -1.541 RESID 112 (P): CB 35.056 35.056 32.257 2.799 RESID 113 (W): N 123.139 123.139 122.726 0.413 RESID 113 (W): HA 4.650 4.650 4.835 -0.185 RESID 113 (W): C 174.604 174.604 175.346 -0.742 RESID 113 (W): CA 58.154 58.154 56.715 1.439 RESID 113 (W): CB 27.048 27.048 31.110 -4.061 RESID 113 (W): H 8.671 8.671 8.555 0.116 RESID 114 (D): N 121.440 121.440 119.338 2.102 RESID 114 (D): HA 4.930 4.930 4.835 0.095 RESID 114 (D): C 176.979 176.979 176.079 0.900 RESID 114 (D): CA 52.223 52.223 52.717 -0.494 RESID 114 (D): CB 43.192 43.192 42.172 1.020 RESID 114 (D): H 6.950 6.950 8.138 -1.188 RESID 115 (V): N 118.386 118.386 119.843 -1.457 RESID 115 (V): HA 3.825 3.825 3.713 0.112 RESID 115 (V): C 177.760 177.760 177.961 -0.201 RESID 115 (V): CA 65.611 65.611 65.885 -0.274 RESID 115 (V): CB 31.657 31.657 32.169 -0.512 RESID 115 (V): H 8.181 8.181 8.293 -0.112 RESID 116 (M): N 120.354 120.354 119.156 1.198 RESID 116 (M): HA 4.284 4.284 4.156 0.128 RESID 116 (M): C 179.336 179.336 178.099 1.237 RESID 116 (M): CA 57.392 57.392 58.729 -1.337 RESID 116 (M): CB 30.450 30.450 32.298 -1.848 RESID 116 (M): H 7.661 7.661 7.961 -0.300 RESID 117 (L): N 125.774 125.774 119.959 5.815 RESID 117 (L): HA 4.129 4.129 4.051 0.078 RESID 117 (L): C 178.399 178.399 178.052 0.347 RESID 117 (L): CA 58.353 58.353 58.269 0.084 RESID 117 (L): CB 40.392 40.392 41.648 -1.256 RESID 117 (L): H 8.179 8.179 8.915 -0.736 RESID 118 (K): N 118.471 118.471 119.455 -0.984 RESID 118 (K): HA 3.824 3.824 3.936 -0.112 RESID 118 (K): C 178.259 178.259 179.075 -0.816 RESID 118 (K): CA 60.497 60.497 60.247 0.250 RESID 118 (K): CB 32.355 32.355 32.477 -0.122 RESID 118 (K): H 7.359 7.359 7.643 -0.284 RESID 119 (R): N 117.838 117.838 118.564 -0.726 RESID 119 (R): HA 4.158 4.158 4.293 -0.135 RESID 119 (R): C 180.132 180.132 179.102 1.030 RESID 119 (R): CA 59.535 59.535 59.381 0.154 RESID 119 (R): CB 29.994 29.994 30.342 -0.348 RESID 119 (R): H 8.316 8.316 8.014 0.302 RESID 120 (S): N 117.258 117.258 117.149 0.109 RESID 120 (S): HA 4.374 4.374 4.222 0.152 RESID 120 (S): C 176.034 176.034 176.801 -0.767 RESID 120 (S): CA 62.728 62.728 61.881 0.847 RESID 120 (S): CB 63.050 63.050 63.012 0.038 RESID 120 (S): H 8.598 8.598 8.248 0.350 RESID 121 (L): N 125.307 125.307 121.665 3.642 RESID 121 (L): HA 4.192 4.192 4.140 0.052 RESID 121 (L): C 179.621 179.621 178.651 0.970 RESID 121 (L): CA 58.894 58.894 57.900 0.994 RESID 121 (L): CB 41.188 41.188 41.614 -0.425 RESID 121 (L): H 8.250 8.250 7.981 0.269 RESID 122 (W): N 120.444 120.444 119.569 0.875 RESID 122 (W): HA 4.368 4.368 4.329 0.039 RESID 122 (W): C 176.943 176.943 178.626 -1.683 RESID 122 (W): CA 61.452 61.452 61.599 -0.147 RESID 122 (W): CB 29.823 29.823 29.136 0.687 RESID 122 (W): H 7.873 7.873 7.616 0.257 RESID 123 (C): N 120.188 120.188 119.466 0.722 RESID 123 (C): HA 4.264 4.264 4.117 0.147 RESID 123 (C): C 176.875 176.875 177.126 -0.251 RESID 123 (C): CA 60.573 60.573 63.155 -2.582 RESID 123 (C): CB 25.642 25.642 27.515 -1.873 RESID 123 (C): H 8.271 8.271 8.040 0.231 RESID 124 (C): N 116.760 116.760 119.114 -2.354 RESID 124 (C): HA 3.880 3.880 4.012 -0.132 RESID 124 (C): C 175.810 175.810 177.014 -1.204 RESID 124 (C): CA 65.646 65.646 65.113 0.533 RESID 124 (C): CB 28.069 28.069 27.666 0.403 RESID 124 (C): H 8.208 8.208 7.862 0.346 RESID 125 (I): N 121.167 121.167 121.175 -0.008 RESID 125 (I): HA 3.580 3.580 3.757 -0.177 RESID 125 (I): C 179.302 179.302 177.612 1.690 RESID 125 (I): CA 67.663 67.663 65.924 1.739 RESID 125 (I): CB 37.988 37.988 37.495 0.493 RESID 125 (I): H 8.073 8.073 8.073 0.000 RESID 126 (D): N 124.812 124.812 120.222 4.590 RESID 126 (D): HA 4.622 4.622 4.429 0.193 RESID 126 (D): C 178.091 178.091 178.975 -0.884 RESID 126 (D): CA 58.885 58.885 57.449 1.436 RESID 126 (D): CB 40.408 40.408 40.278 0.130 RESID 126 (D): H 8.778 8.778 7.764 1.014 RESID 127 (L): N 122.531 122.531 119.943 2.588 RESID 127 (L): HA 3.841 3.841 3.749 0.092 RESID 127 (L): C 179.582 179.582 178.871 0.711 RESID 127 (L): CA 58.632 58.632 57.757 0.875 RESID 127 (L): CB 42.680 42.680 41.495 1.185 RESID 127 (L): H 8.888 8.888 7.318 1.570 RESID 128 (I): N 121.311 121.311 119.390 1.921 RESID 128 (I): HA 3.938 3.938 3.681 0.257 RESID 128 (I): C 176.725 176.725 178.162 -1.437 RESID 128 (I): CA 60.922 60.922 65.232 -4.310 RESID 128 (I): CB 38.971 38.971 37.195 1.776 RESID 128 (I): H 7.469 7.469 7.847 -0.378 RESID 129 (N): N 122.727 122.727 118.536 4.191 RESID 129 (N): HA 4.582 4.582 4.467 0.115 RESID 129 (N): C 177.132 177.132 177.435 -0.303 RESID 129 (N): CA 52.982 52.982 57.193 -4.211 RESID 129 (N): CB 38.792 38.792 37.674 1.118 RESID 129 (N): H 8.173 8.173 8.208 -0.035 RESID 130 (I): N 120.527 120.527 121.859 -1.332 RESID 130 (I): HA 4.305 4.305 2.995 1.310 RESID 130 (I): C 175.796 175.796 177.536 -1.740 RESID 130 (I): CA 61.246 61.246 65.904 -4.659 RESID 130 (I): CB 38.797 38.797 36.940 1.857 RESID 130 (I): H 8.096 8.096 7.191 0.905 RESID 131 (D): N 122.165 122.165 120.880 1.285 RESID 131 (D): HA 4.416 4.416 3.973 0.443 RESID 131 (D): C 176.750 176.750 178.127 -1.377 RESID 131 (D): CA 55.955 55.955 58.434 -2.479 RESID 131 (D): CB 41.117 41.117 40.691 0.426 RESID 131 (D): H 8.157 8.157 7.635 0.522 RESID 132 (K): N 119.537 119.537 117.897 1.640 RESID 132 (K): HA 4.373 4.373 3.996 0.377 RESID 132 (K): C 176.405 176.405 178.201 -1.796 RESID 132 (K): CA 55.699 55.699 59.269 -3.570 RESID 132 (K): CB 32.822 32.822 32.254 0.568 RESID 132 (K): H 8.023 8.023 7.653 0.370 RESID 133 (L): N 120.242 120.242 119.847 0.395 RESID 133 (L): HA 4.158 4.158 4.305 -0.147 RESID 133 (L): C 178.449 178.449 179.782 -1.333 RESID 133 (L): CA 57.538 57.538 57.939 -0.401 RESID 133 (L): CB 41.572 41.572 42.935 -1.363 RESID 133 (L): H 8.024 8.024 7.832 0.192 RESID 134 (Q): N 117.985 117.985 117.695 0.290 RESID 134 (Q): HA 4.018 4.018 3.860 0.158 RESID 134 (Q): C 179.500 179.500 176.866 2.634 RESID 134 (Q): CA 58.175 58.175 57.850 0.325 RESID 134 (Q): CB 29.102 29.102 28.287 0.815 RESID 134 (Q): H 8.536 8.536 8.329 0.207 RESID 135 (W): N 115.550 115.550 115.949 -0.399 RESID 135 (W): HA 4.991 4.991 4.945 0.046 RESID 135 (W): C 175.170 175.170 175.242 -0.072 RESID 135 (W): CA 59.426 59.426 55.904 3.522 RESID 135 (W): CB 26.894 26.894 28.201 -1.308 RESID 135 (W): H 7.727 7.727 7.363 0.364 RESID 136 (K): N 119.841 119.841 120.482 -0.641 RESID 136 (K): HA 3.830 3.830 4.065 -0.235 RESID 136 (K): C 178.330 178.330 178.650 -0.320 RESID 136 (K): CA 60.194 60.194 60.228 -0.034 RESID 136 (K): CB 32.902 32.902 32.521 0.381 RESID 136 (K): H 6.580 6.580 8.124 -1.544 RESID 137 (E): N 115.250 115.250 115.623 -0.373 RESID 137 (E): HA 4.177 4.177 4.168 0.009 RESID 137 (E): C 176.698 176.698 177.035 -0.337 RESID 137 (E): CA 57.766 57.766 58.268 -0.502 RESID 137 (E): CB 29.221 29.221 29.285 -0.064 RESID 137 (E): H 8.549 8.549 8.744 -0.195 RESID 138 (N): N 116.578 116.578 115.879 0.699 RESID 138 (N): HA 4.943 4.943 4.768 0.175 RESID 138 (N): C 173.448 173.448 174.213 -0.765 RESID 138 (N): CA 52.681 52.681 53.309 -0.629 RESID 138 (N): CB 40.833 40.833 39.415 1.418 RESID 138 (N): H 8.337 8.337 7.686 0.651 RESID 139 (I): N 120.835 120.835 119.937 0.898 RESID 139 (I): HA 4.339 4.339 4.272 0.067 RESID 139 (I): C 175.219 175.219 174.845 0.374 RESID 139 (I): CA 60.867 60.867 60.650 0.217 RESID 139 (I): CB 40.270 40.270 39.810 0.460 RESID 139 (I): H 7.138 7.138 7.214 -0.076 RESID 140 (M): N 123.319 123.319 122.262 1.057 RESID 140 (M): HA 4.324 4.324 4.469 -0.145 RESID 140 (M): C 177.931 177.931 177.194 0.737 RESID 140 (M): CA 58.511 58.511 54.731 3.780 RESID 140 (M): CB 65.156 65.156 64.272 0.884 RESID 140 (M): H 8.714 8.714 8.377 0.337 RESID 141 (L): N 120.610 120.610 124.198 -3.588 RESID 141 (L): HA 4.047 4.047 4.109 -0.062 RESID 141 (L): C 177.281 177.281 179.355 -2.074 RESID 141 (L): CA 58.362 58.362 58.521 -0.159 RESID 141 (L): H 8.333 8.333 8.835 -0.502 RESID 142 (D): N 121.268 121.268 121.782 -0.514 RESID 142 (D): HA 4.415 4.415 4.667 -0.252 RESID 142 (D): C 175.916 175.916 178.524 -2.608 RESID 142 (D): CA 54.678 54.678 58.166 -3.488 RESID 142 (D): CB 68.329 68.329 68.716 -0.387 RESID 142 (D): H 8.199 8.199 8.258 -0.059 RESID 143 (L): N 120.218 120.218 122.962 -2.744 RESID 143 (L): HA 4.108 4.108 4.051 0.057 RESID 143 (L): C 176.205 176.205 178.928 -2.723 RESID 143 (L): CA 57.314 57.314 58.037 -0.723 RESID 143 (L): CB 39.700 39.700 41.797 -2.096 RESID 143 (L): H 7.858 7.858 8.109 -0.251 RESID 144 (I): N 121.582 121.582 125.002 -3.420 RESID 144 (I): HA 4.083 4.083 3.798 0.285 RESID 144 (I): C 177.130 177.130 177.811 -0.681 RESID 144 (I): CA 60.697 60.697 66.612 -5.915 RESID 144 (I): CB 38.565 38.565 37.676 0.889 RESID 144 (I): H 7.948 7.948 8.166 -0.218 RESID 145 (E): N 120.974 120.974 121.399 -0.425 RESID 145 (E): HA 4.049 4.049 4.215 -0.166 RESID 145 (E): C 179.664 179.664 178.746 0.918 RESID 145 (E): CA 59.673 59.673 59.838 -0.165 RESID 145 (E): CB 29.521 29.521 29.517 0.004 RESID 145 (E): H 7.869 7.869 7.903 -0.034 RESID 146 (Q): N 118.520 118.520 119.689 -1.169 RESID 146 (Q): HA 4.034 4.034 4.095 -0.061 RESID 146 (Q): C 178.820 178.820 177.869 0.951 RESID 146 (Q): CA 58.720 58.720 58.771 -0.051 RESID 146 (Q): CB 29.312 29.312 28.423 0.889 RESID 146 (Q): H 8.407 8.407 7.490 0.917 RESID 147 (G): N 108.998 108.998 110.092 -1.094 RESID 147 (G): HA 3.471 3.471 3.786 -0.315 RESID 147 (G): C 175.794 175.794 176.551 -0.757 RESID 147 (G): CA 47.525 47.525 48.162 -0.637 RESID 147 (G): CB 41.801 41.801 41.491 0.310 RESID 147 (G): H 8.059 8.059 7.706 0.353 RESID 148 (D): N 124.022 124.022 118.710 5.312 RESID 148 (D): HA 4.342 4.342 4.144 0.198 RESID 148 (D): C 175.607 175.607 178.503 -2.896 RESID 148 (D): CA 57.252 57.252 57.508 -0.256 RESID 148 (D): CB 39.918 39.918 40.372 -0.454 RESID 148 (D): H 8.522 8.522 8.480 0.042 RESID 149 (E): N 121.333 121.333 120.072 1.261 RESID 149 (E): HA 4.008 4.008 3.972 0.036 RESID 149 (E): C 175.652 175.652 178.792 -3.140 RESID 149 (E): CA 59.394 59.394 59.673 -0.279 RESID 149 (E): CB 32.048 32.048 32.266 -0.218 RESID 149 (E): H 7.768 7.768 8.000 -0.232 RESID 150 (L): N 120.820 120.820 119.217 1.603 RESID 150 (L): HA 3.718 3.718 4.065 -0.347 RESID 150 (L): C 179.476 179.476 179.753 -0.277 RESID 150 (L): CA 57.656 57.656 57.885 -0.229 RESID 150 (L): CB 28.936 28.936 29.726 -0.790 RESID 150 (L): H 8.113 8.113 7.423 0.690 RESID 151 (Q): N 118.698 118.698 120.162 -1.464 RESID 151 (Q): HA 3.990 3.990 3.633 0.357 RESID 151 (Q): C 178.418 178.418 177.713 0.705 RESID 151 (Q): CA 58.570 58.570 59.471 -0.901 RESID 151 (Q): CB 38.409 38.409 37.517 0.892 RESID 151 (Q): H 8.282 8.282 7.908 0.374 RESID 152 (E): N 120.750 120.750 119.734 1.016 RESID 152 (E): HA 4.035 4.035 3.960 0.075 RESID 152 (E): C 178.916 178.916 178.977 -0.061 RESID 152 (E): CA 59.223 59.223 59.245 -0.022 RESID 152 (E): CB 29.322 29.322 29.143 0.179 RESID 152 (E): H 7.499 7.499 8.527 -1.028 RESID 153 (V): N 120.317 120.317 121.059 -0.742 RESID 153 (V): HA 3.695 3.695 3.803 -0.108 RESID 153 (V): C 178.846 178.846 178.238 0.608 RESID 153 (V): CA 65.832 65.832 66.687 -0.855 RESID 153 (V): CB 31.921 31.921 31.883 0.038 RESID 153 (V): H 7.763 7.763 8.728 -0.965 RESID 154 (L): N 121.374 121.374 119.530 1.844 RESID 154 (L): HA 3.917 3.917 4.045 -0.128 RESID 154 (L): C 178.836 178.836 178.691 0.145 RESID 154 (L): CA 57.439 57.439 57.588 -0.149 RESID 154 (L): CB 41.797 41.797 40.783 1.014 RESID 154 (L): H 7.731 7.731 7.983 -0.252 RESID 155 (A): N 121.695 121.695 124.158 -2.463 RESID 155 (A): HA 4.145 4.145 3.817 0.328 RESID 155 (A): C 179.502 179.502 180.044 -0.542 RESID 155 (A): CA 54.175 54.175 55.423 -1.248 RESID 155 (A): CB 18.499 18.499 18.695 -0.196 RESID 155 (A): H 7.896 7.896 7.775 0.121 RESID 156 (M): N 117.652 117.652 118.785 -1.133 RESID 156 (M): HA 4.228 4.228 3.897 0.331 RESID 156 (M): C 177.366 177.366 178.182 -0.816 RESID 156 (M): CA 57.306 57.306 59.316 -2.010 RESID 156 (M): CB 32.373 32.373 32.531 -0.158 RESID 156 (M): H 7.778 7.778 8.348 -0.570 RESID 157 (N): N 117.853 117.853 117.564 0.289 RESID 157 (N): HA 4.588 4.588 4.250 0.338 RESID 157 (N): C 175.211 175.211 177.607 -2.396 RESID 157 (N): CA 54.068 54.068 57.485 -3.417 RESID 157 (N): CB 39.125 39.125 38.419 0.706 RESID 157 (N): H 8.009 8.009 8.325 -0.316 RESID 158 (N): N 117.684 117.684 117.271 0.413 RESID 158 (N): HA 4.612 4.612 4.320 0.292 RESID 158 (N): C 174.669 174.669 177.230 -2.561 RESID 158 (N): CA 53.554 53.554 56.106 -2.552 RESID 158 (N): CB 39.343 39.343 38.053 1.290 RESID 158 (N): H 7.951 7.951 8.770 -0.819 RESID 159 (N): N 119.399 119.399 116.937 2.462 RESID 159 (N): HA 4.583 4.583 4.392 0.191 RESID 159 (N): C 175.563 175.563 177.445 -1.882 RESID 159 (N): CA 53.901 53.901 56.826 -2.925 RESID 159 (N): CB 38.425 38.425 38.150 0.275 RESID 159 (N): H 8.319 8.319 7.693 0.626 RESID 160 (S): N 115.453 115.453 117.135 -1.682 RESID 160 (S): HA 4.324 4.324 4.051 0.273 RESID 160 (S): C 174.952 174.952 176.955 -2.003 RESID 160 (S): CA 58.851 58.851 61.327 -2.476 RESID 160 (S): CB 63.704 63.704 62.950 0.754 RESID 160 (S): H 8.297 8.297 7.477 0.820 RESID 161 (G): N 110.851 110.851 106.561 4.290 RESID 161 (G): HA 4.146 4.146 4.079 0.067 RESID 161 (G): C 173.974 173.974 177.693 -3.719 RESID 161 (G): CA 45.348 45.348 48.190 -2.842 RESID 161 (G): CB 42.245 42.245 41.711 0.534 RESID 161 (G): H 8.328 8.328 8.190 0.138 RESID 162 (E): N 120.859 120.859 118.896 1.963 RESID 162 (E): HA 4.211 4.211 4.196 0.015 RESID 162 (E): C 177.522 177.522 177.618 -0.096 RESID 162 (E): CA 56.065 56.065 58.924 -2.859 RESID 162 (E): CB 29.852 29.852 29.080 0.772 RESID 162 (E): H 8.244 8.244 7.810 0.434 RESID 163 (L): N 124.226 124.226 117.620 6.606 RESID 163 (L): HA 3.889 3.889 4.342 -0.453 RESID 163 (L): C 178.043 178.043 176.807 1.236 RESID 163 (L): CA 57.163 57.163 54.468 2.695 RESID 163 (L): CB 41.840 41.840 42.167 -0.327 RESID 163 (L): H 8.337 8.337 7.653 0.684 RESID 164 (D): N 116.994 116.994 119.300 -2.306 RESID 164 (D): HA 4.327 4.327 4.256 0.071 RESID 164 (D): C 176.423 176.423 176.877 -0.454 RESID 164 (D): CA 55.427 55.427 54.832 0.595 RESID 164 (D): H 8.188 8.188 7.677 0.511 RESID 165 (D): N 118.967 118.967 119.181 -0.214 RESID 165 (D): HA 4.443 4.443 4.475 -0.032 RESID 165 (D): C 175.654 175.654 176.350 -0.696 RESID 165 (D): CA 54.707 54.707 55.110 -0.403 RESID 165 (D): CB 40.973 40.973 41.275 -0.302 RESID 165 (D): H 7.701 7.701 8.004 -0.303 RESID 166 (I): N 122.002 122.002 119.752 2.250 RESID 166 (I): HA 4.049 4.049 4.062 -0.013 RESID 166 (I): C 175.180 175.180 175.098 0.082 RESID 166 (I): CA 60.396 60.396 59.808 0.588 RESID 166 (I): CB 39.185 39.185 37.817 1.368 RESID 166 (I): H 7.388 7.388 7.214 0.174 N HA C CA CB H RESID 3 (S): 2.836 -0.063 0.197 -0.485 -0.126 -0.436 RESID 4 (N): 3.048 -0.137 -0.874 -0.547 -0.182 0.335 RESID 5 (A): 0.704 -0.407 -0.427 0.732 -0.545 1.352 RESID 6 (A): -3.939 -0.111 1.277 0.090 -0.296 0.433 RESID 7 (R): 1.735 -0.274 0.934 -0.187 -0.856 -0.274 RESID 8 (V): 4.055 -0.524 -0.544 1.677 0.278 0.104 RESID 9 (V): -0.604 -0.208 -0.425 0.255 0.403 0.442 RESID 10 (A): 1.108 -0.102 -2.601 -0.083 -0.537 -0.399 RESID 11 (T): 1.562 -0.187 -0.965 0.447 0.046 -0.406 RESID 12 (A): 1.266 -0.068 0.029 0.767 0.661 0.172 RESID 13 (K): 0.228 -0.130 1.755 -0.197 -0.055 0.270 RESID 14 (D): 2.384 -0.046 1.112 0.628 -0.448 -0.164 RESID 15 (F): 1.544 0.099 0.551 0.790 -1.478 0.389 RESID 16 (D): 1.881 -0.428 0.688 0.683 1.244 0.434 RESID 17 (K): -1.530 -0.077 0.624 -0.006 -0.079 0.226 RESID 18 (V): -7.111 0.442 0.173 -1.849 -0.783 -0.187 RESID 19 (G): 0.942 ----- 0.425 0.485 ----- -0.014 RESID 20 (L): 2.204 0.328 0.948 -0.467 0.189 -0.244 RESID 21 (G): -1.577 ----- 0.298 -0.083 ----- 0.070 RESID 22 (I): -0.836 0.187 -1.534 -3.563 -2.009 0.356 RESID 23 (I): 0.388 -0.076 -0.013 1.993 0.153 -0.715 RESID 24 (G): -4.553 ----- -0.719 0.933 ----- -0.400 RESID 25 (Y): -0.012 -0.056 -1.190 0.242 0.139 -0.464 RESID 26 (Y): -0.033 -0.053 0.684 1.738 -0.759 -0.064 RESID 27 (L): -1.533 0.417 -0.157 0.521 1.377 0.393 RESID 28 (Q): 0.918 -0.156 -0.937 1.540 0.427 -0.427 RESID 29 (L): 0.788 -0.128 1.660 0.868 0.694 0.616 RESID 30 (Y): -0.224 0.292 -1.342 -1.901 1.299 -0.100 RESID 31 (A): 0.497 -0.348 -0.363 0.420 -0.054 0.132 RESID 32 (V): -2.276 -0.182 -0.955 0.502 -0.051 0.121 RESID 33 (E): -0.800 -0.115 1.132 0.013 -0.700 -0.231 RESID 34 (L): 0.766 -0.162 1.459 -0.429 0.518 0.980 RESID 35 (I): 3.242 0.044 -0.287 0.348 0.884 0.763 RESID 36 (L): -4.209 -0.018 -0.004 -1.371 -1.274 0.569 RESID 37 (S): 3.244 -0.144 0.279 0.616 0.049 -0.556 RESID 38 (E): 2.036 0.013 -0.493 0.051 -0.378 -0.278 RESID 39 (E): 1.712 -0.096 1.075 -0.024 -0.138 -0.119 RESID 40 (D): 0.330 -0.145 -0.211 -0.700 -1.158 0.455 RESID 41 (R): -2.632 -0.248 0.369 -0.495 -2.171 -1.059 RESID 42 (S): 2.240 -0.431 0.245 0.657 -0.830 0.092 RESID 43 (Q): 0.708 0.053 0.425 -0.287 -0.743 0.127 RESID 44 (E): 0.435 -0.110 0.927 0.852 -0.538 0.335 RESID 45 (M): 3.047 0.097 -0.807 0.157 0.673 -0.031 RESID 46 (T): 3.500 -0.295 0.042 0.440 -0.514 -0.554 RESID 47 (A): 1.019 -0.086 0.442 0.398 -0.750 0.414 RESID 48 (L): 1.285 0.129 -0.409 0.291 -0.447 -0.059 RESID 49 (A): 0.534 -0.044 -0.586 0.623 -0.976 -0.040 RESID 50 (T): -1.040 -0.143 -0.454 -0.703 0.593 0.313 RESID 51 (E): 0.845 0.169 1.173 0.241 -0.067 0.268 RESID 52 (L): 2.108 -0.100 -0.092 0.127 0.282 0.992 RESID 53 (L): -0.073 0.162 0.907 0.345 0.270 0.681 RESID 54 (D): 1.509 -0.058 0.471 0.167 0.251 0.070 RESID 55 (T): 3.300 -0.229 0.186 0.637 0.160 0.705 RESID 56 (I): 2.455 -0.080 -0.364 -0.794 0.756 0.078 RESID 57 (E): 0.443 0.024 0.270 -0.532 -0.228 -0.484 RESID 58 (A): -0.274 -0.124 0.493 0.193 -0.555 -0.165 RESID 59 (F): 1.360 -0.004 -0.126 -0.104 -0.166 -0.698 RESID 60 (K): -2.029 -0.173 0.976 0.491 -0.129 -0.598 RESID 61 (K): 1.548 -0.023 -0.128 -0.596 0.365 -0.087 RESID 62 (E): 3.940 -0.092 1.108 0.166 -0.239 0.242 RESID 63 (I): 1.473 -0.445 0.662 1.142 -2.325 0.343 RESID 64 (G): -1.239 ----- 0.252 -0.936 ----- -0.630 RESID 65 (G): 1.089 ----- -0.493 0.426 ----- -0.283 RESID 66 (E): 2.498 0.031 0.300 -1.719 0.162 -0.372 RESID 67 (S): 5.705 -0.337 -0.800 -0.881 0.164 -0.008 RESID 68 (E): -0.186 0.059 -1.764 -2.206 0.653 -0.631 RESID 69 (A): 3.659 -0.148 -0.957 -2.054 1.136 -0.030 RESID 70 (E): 3.312 0.047 1.831 -1.563 0.438 0.688 RESID 71 (D): 2.198 0.072 -0.378 -2.133 -0.390 0.641 RESID 72 (S): 3.902 -0.330 1.528 0.648 0.351 0.114 RESID 73 (D): -5.002 -0.193 0.446 0.769 0.761 -0.440 RESID 74 (K): 4.127 -0.279 -0.812 -0.952 -1.224 0.645 RESID 75 (S): 0.891 -0.066 -0.495 -0.428 -0.245 0.112 RESID 76 (L): 0.584 0.009 0.573 -0.610 -0.244 0.169 RESID 77 (H): 2.188 0.191 0.865 -1.294 0.619 -0.208 RESID 78 (V): 1.429 -0.057 -0.080 0.056 0.329 0.409 RESID 79 (M): 0.432 -0.110 2.741 0.023 1.898 0.132 RESID 80 (N): -0.078 -0.363 1.259 -0.041 1.016 -0.232 RESID 81 (T): -1.511 -0.064 -1.423 -0.490 0.380 0.040 RESID 82 (L): -1.094 -0.017 -0.646 -1.173 0.412 0.143 RESID 83 (I): 2.823 -0.130 -0.605 -0.396 -0.547 0.312 RESID 84 (H): 0.722 0.101 -0.089 -0.410 0.929 -1.335 RESID 85 (D): 2.475 -0.161 -1.293 -0.193 0.231 0.554 RESID 86 (Q): -4.176 -0.042 0.346 -0.724 0.516 0.303 RESID 87 (E): 1.275 0.322 -0.061 -0.650 0.249 0.216 RESID 88 (K): -0.287 -0.307 -1.521 0.562 0.011 -0.808 RESID 89 (A): 0.358 -0.331 -1.473 0.800 0.689 0.420 RESID 90 (K): -1.153 1.255 -0.944 0.052 1.324 -1.037 RESID 91 (I): -1.275 -0.244 0.577 -1.062 -0.282 -0.182 RESID 92 (Y): 1.009 0.000 0.291 0.075 0.987 0.760 RESID 93 (M): -2.165 -0.008 2.488 -0.520 -1.289 -0.434 RESID 94 (L): 4.545 -0.070 -0.496 0.124 0.686 0.705 RESID 95 (N): 2.941 -0.165 0.597 0.304 ----- 0.546 RESID 96 (F): 1.347 0.192 0.978 0.494 ----- -0.223 RESID 97 (T): 0.492 -0.430 -0.745 1.296 -0.182 -0.394 RESID 98 (M): -1.113 0.107 -0.465 0.483 1.004 0.020 RESID 99 (S): -1.518 -0.127 -0.625 1.047 -0.068 -0.258 RESID 100 (L): 1.450 -0.095 -0.922 0.686 0.362 -0.419 RESID 101 (Y): 1.199 -0.093 -0.696 1.626 2.708 -0.063 RESID 102 (N): 1.420 0.064 1.511 -0.122 ----- -0.112 RESID 103 (E): -0.710 0.023 0.196 -0.220 -0.181 -0.305 RESID 104 (K): 1.804 -0.009 -0.541 -1.470 -2.946 0.830 RESID 105 (L): 2.112 -0.100 1.456 0.632 1.212 0.734 RESID 106 (K): -0.260 0.185 -1.133 0.487 -0.207 -0.646 RESID 107 (Q): 3.168 -0.090 -0.355 0.471 -0.878 0.001 RESID 108 (L): 1.809 -0.668 0.466 0.943 0.328 1.096 RESID 109 (K): 2.081 0.080 0.744 0.008 -0.102 -0.529 RESID 110 (D): 3.693 -0.374 2.165 1.423 -0.750 0.109 RESID 111 (G): 3.908 ----- ----- -2.401 ----- 1.140 RESID 112 (P): ----- 0.492 -0.886 -1.541 2.799 ----- RESID 113 (W): 0.413 -0.185 -0.742 1.439 -4.061 0.116 RESID 114 (D): 2.102 0.095 0.900 -0.494 1.020 -1.188 RESID 115 (V): -1.457 0.112 -0.201 -0.274 -0.512 -0.112 RESID 116 (M): 1.198 0.128 1.237 -1.337 -1.848 -0.300 RESID 117 (L): 5.815 0.078 0.347 0.084 -1.256 -0.736 RESID 118 (K): -0.984 -0.112 -0.816 0.250 -0.122 -0.284 RESID 119 (R): -0.726 -0.135 1.030 0.154 -0.348 0.302 RESID 120 (S): 0.109 0.152 -0.767 0.847 0.038 0.350 RESID 121 (L): 3.642 0.052 0.970 0.994 -0.425 0.269 RESID 122 (W): 0.875 0.039 -1.683 -0.147 0.687 0.257 RESID 123 (C): 0.722 0.147 -0.251 -2.582 -1.873 0.231 RESID 124 (C): -2.354 -0.132 -1.204 0.533 0.403 0.346 RESID 125 (I): -0.008 -0.177 1.690 1.739 0.493 0.000 RESID 126 (D): 4.590 0.193 -0.884 1.436 0.130 1.014 RESID 127 (L): 2.588 0.092 0.711 0.875 1.185 1.570 RESID 128 (I): 1.921 0.257 -1.437 -4.310 1.776 -0.378 RESID 129 (N): 4.191 0.115 -0.303 -4.211 1.118 -0.035 RESID 130 (I): -1.332 1.310 -1.740 -4.659 1.857 0.905 RESID 131 (D): 1.285 0.443 -1.377 -2.479 0.426 0.522 RESID 132 (K): 1.640 0.377 -1.796 -3.570 0.568 0.370 RESID 133 (L): 0.395 -0.147 -1.333 -0.401 -1.363 0.192 RESID 134 (Q): 0.290 0.158 2.634 0.325 0.815 0.207 RESID 135 (W): -0.399 0.046 -0.072 3.522 -1.308 0.364 RESID 136 (K): -0.641 -0.235 -0.320 -0.034 0.381 -1.544 RESID 137 (E): -0.373 0.009 -0.337 -0.502 -0.064 -0.195 RESID 138 (N): 0.699 0.175 -0.765 -0.629 1.418 0.651 RESID 139 (I): 0.898 0.067 0.374 0.217 0.460 -0.076 RESID 140 (M): 1.057 -0.145 0.737 3.780 0.884 0.337 RESID 141 (L): -3.588 -0.062 -2.074 -0.159 ----- -0.502 RESID 142 (D): -0.514 -0.252 -2.608 -3.488 -0.387 -0.059 RESID 143 (L): -2.744 0.057 -2.723 -0.723 -2.096 -0.251 RESID 144 (I): -3.420 0.285 -0.681 -5.915 0.889 -0.218 RESID 145 (E): -0.425 -0.166 0.918 -0.165 0.004 -0.034 RESID 146 (Q): -1.169 -0.061 0.951 -0.051 0.889 0.917 RESID 147 (G): -1.094 -0.315 -0.757 -0.637 0.310 0.353 RESID 148 (D): 5.312 0.198 -2.896 -0.256 -0.454 0.042 RESID 149 (E): 1.261 0.036 -3.140 -0.279 -0.218 -0.232 RESID 150 (L): 1.603 -0.347 -0.277 -0.229 -0.790 0.690 RESID 151 (Q): -1.464 0.357 0.705 -0.901 0.892 0.374 RESID 152 (E): 1.016 0.075 -0.061 -0.022 0.179 -1.028 RESID 153 (V): -0.742 -0.108 0.608 -0.855 0.038 -0.965 RESID 154 (L): 1.844 -0.128 0.145 -0.149 1.014 -0.252 RESID 155 (A): -2.463 0.328 -0.542 -1.248 -0.196 0.121 RESID 156 (M): -1.133 0.331 -0.816 -2.010 -0.158 -0.570 RESID 157 (N): 0.289 0.338 -2.396 -3.417 0.706 -0.316 RESID 158 (N): 0.413 0.292 -2.561 -2.552 1.290 -0.819 RESID 159 (N): 2.462 0.191 -1.882 -2.925 0.275 0.626 RESID 160 (S): -1.682 0.273 -2.003 -2.476 0.754 0.820 RESID 161 (G): 4.290 0.067 -3.719 -2.842 0.534 0.138 RESID 162 (E): 1.963 0.015 -0.096 -2.859 0.772 0.434 RESID 163 (L): 6.606 -0.453 1.236 2.695 -0.327 0.684 RESID 164 (D): -2.306 0.071 -0.454 0.595 ----- 0.511 RESID 165 (D): -0.214 -0.032 -0.696 -0.403 -0.302 -0.303 RESID 166 (I): 2.250 -0.013 0.082 0.588 1.368 0.174 DATA CS_STAT_INFO N RMS: 2.257 ppm Count: 195 Average Difference: -0.591 +/- 2.184 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 206 Average Difference: 0.008 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 194 Average Difference: 0.066 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 199 Average Difference: 0.174 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 177 Average Difference: -0.069 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 196 Average Difference: -0.072 +/- 0.507 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.478 -1.033 RESID 2 (A): HA 4.045 4.045 4.045 0.000 RESID 2 (A): C 179.992 179.992 179.242 0.750 RESID 2 (A): CA 55.140 55.140 54.807 0.333 RESID 2 (A): CB 18.482 18.482 17.910 0.572 RESID 2 (A): H 8.545 8.545 8.550 -0.005 RESID 3 (S): N 115.544 115.544 114.338 1.206 RESID 3 (S): HA 4.030 4.030 4.085 -0.055 RESID 3 (S): C 176.584 176.584 176.579 0.005 RESID 3 (S): CA 60.748 60.748 61.181 -0.433 RESID 3 (S): CB 62.416 62.416 62.678 -0.263 RESID 3 (S): H 8.009 8.009 8.417 -0.408 RESID 4 (N): N 123.103 123.103 119.734 3.369 RESID 4 (N): HA 4.318 4.318 4.402 -0.084 RESID 4 (N): C 176.215 176.215 177.043 -0.828 RESID 4 (N): CA 55.580 55.580 55.905 -0.325 RESID 4 (N): CB 38.154 38.154 37.958 0.196 RESID 4 (N): H 7.965 7.965 7.683 0.282 RESID 5 (A): N 122.314 122.314 121.892 0.422 RESID 5 (A): HA 3.560 3.560 3.804 -0.244 RESID 5 (A): C 178.543 178.543 178.998 -0.455 RESID 5 (A): CA 55.774 55.774 55.026 0.748 RESID 5 (A): CB 17.638 17.638 18.167 -0.529 RESID 5 (A): H 8.721 8.721 7.291 1.430 RESID 6 (A): N 117.886 117.886 121.263 -3.377 RESID 6 (A): HA 3.784 3.784 3.984 -0.200 RESID 6 (A): C 180.378 180.378 179.332 1.046 RESID 6 (A): CA 55.240 55.240 54.954 0.286 RESID 6 (A): CB 17.890 17.890 18.082 -0.192 RESID 6 (A): H 7.891 7.891 7.489 0.402 RESID 7 (R): N 120.992 120.992 119.537 1.455 RESID 7 (R): HA 3.770 3.770 4.036 -0.266 RESID 7 (R): C 179.531 179.531 178.608 0.923 RESID 7 (R): CA 59.249 59.249 59.412 -0.163 RESID 7 (R): CB 29.546 29.546 30.406 -0.860 RESID 7 (R): H 7.503 7.503 8.122 -0.619 RESID 8 (V): N 123.707 123.707 119.193 4.514 RESID 8 (V): HA 3.285 3.285 3.738 -0.453 RESID 8 (V): C 177.740 177.740 177.906 -0.166 RESID 8 (V): CA 67.839 67.839 66.604 1.235 RESID 8 (V): CB 31.516 31.516 31.266 0.250 RESID 8 (V): H 8.176 8.176 8.381 -0.205 RESID 9 (V): N 119.893 119.893 120.233 -0.340 RESID 9 (V): HA 3.286 3.286 3.511 -0.225 RESID 9 (V): C 177.535 177.535 177.897 -0.362 RESID 9 (V): CA 67.549 67.549 67.059 0.490 RESID 9 (V): CB 31.683 31.683 31.327 0.356 RESID 9 (V): H 8.329 8.329 7.707 0.622 RESID 10 (A): N 122.541 122.541 121.673 0.868 RESID 10 (A): HA 3.971 3.971 4.071 -0.100 RESID 10 (A): C 177.093 177.093 179.649 -2.556 RESID 10 (A): CA 55.448 55.448 55.536 -0.088 RESID 10 (A): CB 17.791 17.791 18.284 -0.493 RESID 10 (A): H 7.802 7.802 8.567 -0.765 RESID 11 (T): N 116.946 116.946 115.890 1.056 RESID 11 (T): HA 3.821 3.821 4.000 -0.179 RESID 11 (T): C 175.702 175.702 176.669 -0.967 RESID 11 (T): CA 66.531 66.531 66.463 0.068 RESID 11 (T): CB 68.493 68.493 68.378 0.115 RESID 11 (T): H 8.187 8.187 8.569 -0.382 RESID 12 (A): N 125.357 125.357 123.940 1.417 RESID 12 (A): HA 4.003 4.003 4.086 -0.083 RESID 12 (A): C 179.401 179.401 179.355 0.046 RESID 12 (A): CA 56.083 56.083 55.286 0.797 RESID 12 (A): CB 18.855 18.855 18.202 0.653 RESID 12 (A): H 8.641 8.641 8.227 0.414 RESID 13 (K): N 117.246 117.246 117.149 0.097 RESID 13 (K): HA 3.964 3.964 4.091 -0.127 RESID 13 (K): C 180.132 180.132 178.342 1.790 RESID 13 (K): CA 58.991 58.991 59.218 -0.227 RESID 13 (K): CB 32.014 32.014 32.050 -0.035 RESID 13 (K): H 7.961 7.961 7.687 0.274 RESID 14 (D): N 122.162 122.162 119.760 2.402 RESID 14 (D): HA 4.355 4.355 4.401 -0.046 RESID 14 (D): C 179.394 179.394 178.326 1.068 RESID 14 (D): CA 57.524 57.524 56.918 0.606 RESID 14 (D): CB 39.984 39.984 40.402 -0.418 RESID 14 (D): H 7.702 7.702 7.755 -0.053 RESID 15 (F): N 119.552 119.552 118.069 1.483 RESID 15 (F): HA 4.307 4.307 4.217 0.090 RESID 15 (F): C 178.383 178.383 177.896 0.487 RESID 15 (F): CA 62.313 62.313 61.532 0.780 RESID 15 (F): CB 37.340 37.340 38.830 -1.490 RESID 15 (F): H 7.970 7.970 7.593 0.377 RESID 16 (D): N 121.464 121.464 119.700 1.764 RESID 16 (D): HA 4.016 4.016 4.453 -0.437 RESID 16 (D): C 179.923 179.923 179.242 0.681 RESID 16 (D): CA 58.030 58.030 57.340 0.690 RESID 16 (D): CB 41.407 41.407 40.175 1.232 RESID 16 (D): H 8.259 8.259 7.854 0.405 RESID 17 (K): N 118.806 118.806 120.779 -1.973 RESID 17 (K): HA 4.047 4.047 4.126 -0.079 RESID 17 (K): C 178.432 178.432 177.899 0.533 RESID 17 (K): CA 59.018 59.018 58.981 0.037 RESID 17 (K): CB 32.592 32.592 32.656 -0.064 RESID 17 (K): H 7.842 7.842 7.780 0.062 RESID 18 (V): N 110.416 110.416 116.681 -6.265 RESID 18 (V): HA 4.523 4.523 4.050 0.473 RESID 18 (V): C 176.089 176.089 175.685 0.404 RESID 18 (V): CA 60.797 60.797 62.869 -2.072 RESID 18 (V): CB 31.194 31.194 32.148 -0.953 RESID 18 (V): H 7.198 7.198 7.314 -0.116 RESID 19 (G): N 109.008 109.008 107.979 1.029 RESID 19 (G): C 175.070 175.070 174.642 0.428 RESID 19 (G): CA 45.842 45.842 45.419 0.423 RESID 19 (G): H 7.731 7.731 7.719 0.012 RESID 20 (L): N 125.244 125.244 123.018 2.226 RESID 20 (L): HA 4.938 4.938 4.633 0.305 RESID 20 (L): C 177.890 177.890 176.924 0.966 RESID 20 (L): CA 52.674 52.674 53.163 -0.488 RESID 20 (L): CB 40.239 40.239 40.024 0.215 RESID 20 (L): H 8.102 8.102 8.400 -0.298 RESID 21 (G): N 108.031 108.031 109.731 -1.700 RESID 21 (G): C 176.174 176.174 175.867 0.307 RESID 21 (G): CA 47.352 47.352 47.414 -0.062 RESID 21 (G): H 8.046 8.046 7.974 0.072 RESID 22 (I): N 121.173 121.173 121.972 -0.799 RESID 22 (I): HA 3.944 3.944 3.722 0.222 RESID 22 (I): C 176.119 176.119 177.621 -1.502 RESID 22 (I): CA 61.179 61.179 64.703 -3.524 RESID 22 (I): CB 35.934 35.934 37.955 -2.021 RESID 22 (I): H 8.395 8.395 8.047 0.348 RESID 23 (I): N 120.647 120.647 120.235 0.412 RESID 23 (I): HA 3.713 3.713 3.788 -0.075 RESID 23 (I): C 178.458 178.458 178.466 -0.008 RESID 23 (I): CA 64.266 64.266 62.252 2.014 RESID 23 (I): CB 36.272 36.272 36.083 0.189 RESID 23 (I): H 6.824 6.824 7.442 -0.618 RESID 24 (G): N 103.326 103.326 107.789 -4.463 RESID 24 (G): C 174.914 174.914 175.648 -0.734 RESID 24 (G): CA 47.998 47.998 47.046 0.952 RESID 24 (G): H 7.412 7.412 7.730 -0.318 RESID 25 (Y): N 124.188 124.188 124.131 0.057 RESID 25 (Y): HA 3.734 3.734 3.781 -0.047 RESID 25 (Y): C 176.055 176.055 177.234 -1.179 RESID 25 (Y): CA 60.962 60.962 60.734 0.228 RESID 25 (Y): CB 37.888 37.888 37.723 0.165 RESID 25 (Y): H 7.861 7.861 8.229 -0.368 RESID 26 (Y): N 117.390 117.390 117.378 0.012 RESID 26 (Y): HA 3.881 3.881 3.937 -0.056 RESID 26 (Y): C 178.653 178.653 177.953 0.700 RESID 26 (Y): CA 64.270 64.270 62.452 1.818 RESID 26 (Y): CB 37.453 37.453 38.208 -0.755 RESID 26 (Y): H 7.594 7.594 7.596 -0.002 RESID 27 (L): N 118.536 118.536 119.349 -0.813 RESID 27 (L): HA 4.277 4.277 3.797 0.480 RESID 27 (L): C 179.025 179.025 178.940 0.085 RESID 27 (L): CA 58.382 58.382 58.193 0.189 RESID 27 (L): CB 42.595 42.595 41.052 1.543 RESID 27 (L): H 8.226 8.226 7.822 0.404 RESID 28 (Q): N 119.110 119.110 117.870 1.240 RESID 28 (Q): HA 3.665 3.665 3.824 -0.159 RESID 28 (Q): C 177.406 177.406 178.376 -0.970 RESID 28 (Q): CA 60.626 60.626 58.933 1.693 RESID 28 (Q): CB 28.959 28.959 28.535 0.424 RESID 28 (Q): H 8.007 8.007 8.161 -0.154 RESID 29 (L): N 121.623 121.623 120.950 0.673 RESID 29 (L): HA 3.718 3.718 3.858 -0.140 RESID 29 (L): C 179.706 179.706 178.084 1.622 RESID 29 (L): CA 58.382 58.382 57.560 0.822 RESID 29 (L): CB 42.114 42.114 41.413 0.701 RESID 29 (L): H 7.938 7.938 7.268 0.670 RESID 30 (Y): N 120.084 120.084 120.711 -0.627 RESID 30 (Y): HA 4.132 4.132 3.994 0.138 RESID 30 (Y): C 175.611 175.611 177.139 -1.528 RESID 30 (Y): CA 58.951 58.951 59.705 -0.754 RESID 30 (Y): CB 39.302 39.302 37.697 1.605 RESID 30 (Y): H 7.974 7.974 8.008 -0.034 RESID 31 (A): N 121.802 121.802 121.206 0.596 RESID 31 (A): HA 3.343 3.343 3.499 -0.156 RESID 31 (A): C 178.911 178.911 179.392 -0.481 RESID 31 (A): CA 55.429 55.429 54.759 0.670 RESID 31 (A): CB 17.895 17.895 17.918 -0.023 RESID 31 (A): H 8.504 8.504 7.869 0.635 RESID 32 (V): N 116.528 116.528 118.653 -2.125 RESID 32 (V): HA 3.249 3.249 3.424 -0.175 RESID 32 (V): C 176.963 176.963 178.052 -1.089 RESID 32 (V): CA 67.723 67.723 67.176 0.547 RESID 32 (V): CB 31.403 31.403 31.143 0.260 RESID 32 (V): H 8.027 8.027 7.878 0.149 RESID 33 (E): N 118.609 118.609 119.232 -0.623 RESID 33 (E): HA 3.804 3.804 4.013 -0.209 RESID 33 (E): C 180.234 180.234 179.165 1.069 RESID 33 (E): CA 59.446 59.446 59.265 0.181 RESID 33 (E): CB 28.711 28.711 29.561 -0.851 RESID 33 (E): H 7.299 7.299 7.594 -0.295 RESID 34 (L): N 120.831 120.831 121.945 -1.114 RESID 34 (L): HA 3.702 3.702 3.872 -0.170 RESID 34 (L): C 180.024 180.024 179.104 0.920 RESID 34 (L): CA 57.815 57.815 58.072 -0.257 RESID 34 (L): CB 42.097 42.097 41.676 0.421 RESID 34 (L): H 8.168 8.168 7.562 0.606 RESID 35 (I): N 120.733 120.733 119.813 0.920 RESID 35 (I): HA 3.589 3.589 3.622 -0.033 RESID 35 (I): C 178.501 178.501 178.691 -0.190 RESID 35 (I): CA 65.363 65.363 65.326 0.037 RESID 35 (I): CB 38.960 38.960 37.918 1.042 RESID 35 (I): H 8.064 8.064 7.947 0.117 RESID 36 (L): N 115.519 115.519 119.058 -3.539 RESID 36 (L): HA 3.958 3.958 4.001 -0.043 RESID 36 (L): C 178.244 178.244 178.188 0.056 RESID 36 (L): CA 56.069 56.069 57.310 -1.241 RESID 36 (L): CB 40.528 40.528 41.822 -1.294 RESID 36 (L): H 8.370 8.370 7.690 0.680 RESID 37 (S): N 113.976 113.976 111.205 2.771 RESID 37 (S): HA 4.197 4.197 4.263 -0.066 RESID 37 (S): C 173.934 173.934 175.036 -1.102 RESID 37 (S): CA 60.204 60.204 59.582 0.622 RESID 37 (S): CB 63.507 63.507 63.707 -0.200 RESID 37 (S): H 7.523 7.523 7.886 -0.363 RESID 38 (E): N 123.219 123.219 122.790 0.429 RESID 38 (E): HA 4.426 4.426 4.379 0.047 RESID 38 (E): C 175.767 175.767 176.486 -0.719 RESID 38 (E): CA 55.046 55.046 55.763 -0.717 RESID 38 (E): CB 30.395 30.395 30.634 -0.239 RESID 38 (E): H 7.185 7.185 7.562 -0.377 RESID 39 (E): N 126.955 126.955 124.904 2.051 RESID 39 (E): HA 3.985 3.985 4.081 -0.096 RESID 39 (E): C 176.861 176.861 175.979 0.882 RESID 39 (E): CA 58.331 58.331 58.507 -0.176 RESID 39 (E): CB 30.008 30.008 29.918 0.090 RESID 39 (E): H 8.632 8.632 8.775 -0.143 RESID 40 (D): N 119.763 119.763 119.486 0.277 RESID 40 (D): HA 4.616 4.616 4.770 -0.154 RESID 40 (D): C 174.989 174.989 175.209 -0.220 RESID 40 (D): CA 53.281 53.281 53.628 -0.347 RESID 40 (D): CB 39.814 39.814 40.930 -1.116 RESID 40 (D): H 8.560 8.560 8.109 0.451 RESID 41 (R): N 119.595 119.595 122.617 -3.022 RESID 41 (R): HA 4.390 4.390 4.592 -0.202 RESID 41 (R): C 175.553 175.553 175.429 0.124 RESID 41 (R): CA 54.707 54.707 55.192 -0.485 RESID 41 (R): CB 31.865 31.865 32.973 -1.108 RESID 41 (R): H 7.443 7.443 8.497 -1.054 RESID 42 (S): N 119.463 119.463 119.304 0.159 RESID 42 (S): HA 4.381 4.381 4.589 -0.208 RESID 42 (S): C 175.361 175.361 175.425 -0.064 RESID 42 (S): CA 57.137 57.137 56.837 0.300 RESID 42 (S): CB 65.166 65.166 65.095 0.071 RESID 42 (S): H 8.556 8.556 8.407 0.149 RESID 43 (Q): N 122.535 122.535 121.823 0.712 RESID 43 (Q): HA 4.018 4.018 3.953 0.065 RESID 43 (Q): C 178.768 178.768 178.251 0.517 RESID 43 (Q): CA 59.073 59.073 59.895 -0.822 RESID 43 (Q): CB 27.871 27.871 28.513 -0.642 RESID 43 (Q): H 9.087 9.087 8.969 0.118 RESID 44 (E): N 120.308 120.308 119.721 0.587 RESID 44 (E): HA 3.982 3.982 4.064 -0.082 RESID 44 (E): C 179.737 179.737 179.073 0.664 RESID 44 (E): CA 60.142 60.142 58.974 1.168 RESID 44 (E): CB 28.801 28.801 29.239 -0.438 RESID 44 (E): H 8.958 8.958 8.058 0.900 RESID 45 (M): N 120.968 120.968 119.091 1.877 RESID 45 (M): HA 4.432 4.432 4.134 0.298 RESID 45 (M): C 178.153 178.153 178.703 -0.550 RESID 45 (M): CA 57.117 57.117 59.359 -2.242 RESID 45 (M): CB 32.517 32.517 32.820 -0.303 RESID 45 (M): H 7.740 7.740 8.069 -0.329 RESID 46 (T): N 120.159 120.159 116.445 3.714 RESID 46 (T): HA 3.620 3.620 3.904 -0.284 RESID 46 (T): C 176.389 176.389 176.300 0.089 RESID 46 (T): CA 67.416 67.416 66.918 0.498 RESID 46 (T): CB 68.208 68.208 68.733 -0.525 RESID 46 (T): H 8.190 8.190 8.534 -0.344 RESID 47 (A): N 124.729 124.729 123.997 0.732 RESID 47 (A): HA 4.060 4.060 4.132 -0.072 RESID 47 (A): C 179.554 179.554 179.131 0.423 RESID 47 (A): CA 55.195 55.195 54.856 0.339 RESID 47 (A): CB 17.654 17.654 18.361 -0.707 RESID 47 (A): H 8.292 8.292 7.996 0.296 RESID 48 (L): N 122.244 122.244 120.878 1.366 RESID 48 (L): HA 4.195 4.195 4.062 0.133 RESID 48 (L): C 178.022 178.022 178.475 -0.453 RESID 48 (L): CA 57.695 57.695 57.483 0.213 RESID 48 (L): CB 41.236 41.236 41.669 -0.433 RESID 48 (L): H 7.723 7.723 8.008 -0.285 RESID 49 (A): N 120.883 120.883 120.513 0.370 RESID 49 (A): HA 3.854 3.854 3.895 -0.041 RESID 49 (A): C 178.770 178.770 179.396 -0.626 RESID 49 (A): CA 55.836 55.836 55.159 0.677 RESID 49 (A): CB 17.137 17.137 18.262 -1.125 RESID 49 (A): H 8.210 8.210 7.932 0.278 RESID 50 (T): N 113.676 113.676 115.259 -1.583 RESID 50 (T): HA 3.765 3.765 3.854 -0.089 RESID 50 (T): C 175.836 175.836 176.284 -0.448 RESID 50 (T): CA 66.975 66.975 67.760 -0.785 RESID 50 (T): CB 68.976 68.976 68.670 0.306 RESID 50 (T): H 7.891 7.891 7.527 0.364 RESID 51 (E): N 123.445 123.445 122.378 1.067 RESID 51 (E): HA 4.221 4.221 4.031 0.190 RESID 51 (E): C 179.906 179.906 178.811 1.095 RESID 51 (E): CA 59.436 59.436 59.272 0.164 RESID 51 (E): CB 29.498 29.498 29.658 -0.160 RESID 51 (E): H 7.877 7.877 7.765 0.112 RESID 52 (L): N 121.629 121.629 119.405 2.224 RESID 52 (L): HA 3.907 3.907 4.007 -0.100 RESID 52 (L): C 178.993 178.993 179.118 -0.125 RESID 52 (L): CA 57.840 57.840 57.678 0.162 RESID 52 (L): CB 42.076 42.076 41.795 0.281 RESID 52 (L): H 8.670 8.670 7.527 1.143 RESID 53 (L): N 119.996 119.996 120.042 -0.046 RESID 53 (L): HA 3.949 3.949 3.793 0.156 RESID 53 (L): C 179.950 179.950 179.037 0.913 RESID 53 (L): CA 58.480 58.480 58.115 0.365 RESID 53 (L): CB 41.341 41.341 41.038 0.303 RESID 53 (L): H 8.336 8.336 7.669 0.667 RESID 54 (D): N 120.632 120.632 119.740 0.892 RESID 54 (D): HA 4.409 4.409 4.493 -0.084 RESID 54 (D): C 179.383 179.383 179.094 0.289 RESID 54 (D): CA 57.510 57.510 57.493 0.017 RESID 54 (D): CB 40.275 40.275 40.121 0.154 RESID 54 (D): H 7.884 7.884 7.832 0.052 RESID 55 (T): N 121.006 121.006 118.211 2.795 RESID 55 (T): HA 3.923 3.923 4.088 -0.165 RESID 55 (T): C 177.066 177.066 176.798 0.268 RESID 55 (T): CA 67.018 67.018 67.312 -0.295 RESID 55 (T): CB 68.725 68.725 68.910 -0.185 RESID 55 (T): H 8.279 8.279 7.586 0.693 RESID 56 (I): N 125.465 125.465 122.981 2.484 RESID 56 (I): HA 3.748 3.748 3.822 -0.074 RESID 56 (I): C 177.879 177.879 177.767 0.112 RESID 56 (I): CA 65.765 65.765 66.945 -1.180 RESID 56 (I): CB 38.646 38.646 37.955 0.691 RESID 56 (I): H 8.872 8.872 8.708 0.164 RESID 57 (E): N 119.951 119.951 120.166 -0.215 RESID 57 (E): HA 4.034 4.034 3.943 0.091 RESID 57 (E): C 179.357 179.357 178.756 0.601 RESID 57 (E): CA 59.241 59.241 59.822 -0.580 RESID 57 (E): CB 29.226 29.226 29.738 -0.512 RESID 57 (E): H 8.024 8.024 8.524 -0.500 RESID 58 (A): N 122.402 122.402 122.305 0.097 RESID 58 (A): HA 4.044 4.044 4.127 -0.083 RESID 58 (A): C 180.049 180.049 179.627 0.422 RESID 58 (A): CA 55.167 55.167 55.014 0.153 RESID 58 (A): CB 17.836 17.836 18.267 -0.431 RESID 58 (A): H 8.026 8.026 8.199 -0.173 RESID 59 (F): N 122.034 122.034 120.698 1.336 RESID 59 (F): HA 4.165 4.165 4.171 -0.006 RESID 59 (F): C 177.169 177.169 177.331 -0.162 RESID 59 (F): CA 61.373 61.373 61.479 -0.106 RESID 59 (F): CB 39.384 39.384 39.584 -0.200 RESID 59 (F): H 8.243 8.243 8.850 -0.607 RESID 60 (K): N 117.415 117.415 119.459 -2.044 RESID 60 (K): HA 3.490 3.490 3.678 -0.188 RESID 60 (K): C 179.705 179.705 178.451 1.254 RESID 60 (K): CA 60.051 60.051 59.394 0.657 RESID 60 (K): CB 32.376 32.376 32.489 -0.113 RESID 60 (K): H 7.978 7.978 8.716 -0.738 RESID 61 (K): N 119.540 119.540 118.759 0.781 RESID 61 (K): HA 3.942 3.942 3.987 -0.045 RESID 61 (K): C 178.728 178.728 178.705 0.023 RESID 61 (K): CA 58.878 58.878 59.376 -0.498 RESID 61 (K): CB 32.626 32.626 32.316 0.311 RESID 61 (K): H 7.853 7.853 8.126 -0.273 RESID 62 (E): N 121.166 121.166 116.510 4.656 RESID 62 (E): HA 3.933 3.933 4.048 -0.115 RESID 62 (E): C 178.405 178.405 177.274 1.131 RESID 62 (E): CA 58.655 58.655 58.505 0.150 RESID 62 (E): CB 29.439 29.439 29.669 -0.231 RESID 62 (E): H 7.956 7.956 7.809 0.147 RESID 63 (I): N 117.896 117.896 116.668 1.228 RESID 63 (I): HA 3.707 3.707 4.201 -0.494 RESID 63 (I): C 177.438 177.438 176.790 0.648 RESID 63 (I): CA 61.473 61.473 60.342 1.131 RESID 63 (I): CB 36.546 36.546 38.970 -2.424 RESID 63 (I): H 7.652 7.652 7.282 0.370 RESID 64 (G): N 108.028 108.028 109.709 -1.681 RESID 64 (G): C 175.261 175.261 175.082 0.179 RESID 64 (G): CA 45.891 45.891 46.991 -1.100 RESID 64 (G): H 7.654 7.654 8.254 -0.600 RESID 65 (G): N 108.488 108.488 107.409 1.079 RESID 65 (G): C 174.844 174.844 175.336 -0.492 RESID 65 (G): CA 45.608 45.608 45.107 0.501 RESID 65 (G): H 7.817 7.817 8.271 -0.454 RESID 66 (E): N 121.078 121.078 118.759 2.319 RESID 66 (E): HA 4.167 4.167 4.132 0.035 RESID 66 (E): C 177.218 177.218 176.892 0.326 RESID 66 (E): CA 57.075 57.075 58.823 -1.748 RESID 66 (E): CB 30.015 30.015 29.934 0.081 RESID 66 (E): H 8.195 8.195 8.715 -0.520 RESID 67 (S): N 116.370 116.370 110.526 5.844 RESID 67 (S): HA 4.187 4.187 4.554 -0.367 RESID 67 (S): C 174.670 174.670 175.516 -0.846 RESID 67 (S): CA 58.875 58.875 59.881 -1.006 RESID 67 (S): CB 63.783 63.783 64.660 -0.877 RESID 67 (S): H 8.205 8.205 8.204 0.001 RESID 68 (E): N 122.388 122.388 122.653 -0.265 RESID 68 (E): HA 4.173 4.173 4.131 0.042 RESID 68 (E): C 176.364 176.364 178.143 -1.779 RESID 68 (E): CA 56.734 56.734 58.940 -2.206 RESID 68 (E): CB 29.986 29.986 29.298 0.688 RESID 68 (E): H 8.170 8.170 8.780 -0.610 RESID 69 (A): N 124.265 124.265 120.346 3.919 RESID 69 (A): HA 4.212 4.212 4.371 -0.159 RESID 69 (A): C 178.042 178.042 178.898 -0.856 RESID 69 (A): CA 52.468 52.468 54.505 -2.037 RESID 69 (A): CB 19.411 19.411 18.276 1.135 RESID 69 (A): H 7.931 7.931 7.948 -0.017 RESID 70 (E): N 121.086 121.086 117.580 3.506 RESID 70 (E): HA 4.110 4.110 4.017 0.093 RESID 70 (E): C 180.047 180.047 178.184 1.863 RESID 70 (E): CA 57.325 57.325 58.806 -1.481 RESID 70 (E): CB 29.969 29.969 29.569 0.400 RESID 70 (E): H 8.447 8.447 7.765 0.682 RESID 71 (D): N 120.210 120.210 118.170 2.040 RESID 71 (D): HA 4.545 4.545 4.480 0.065 RESID 71 (D): C 176.385 176.385 176.883 -0.498 RESID 71 (D): CA 54.149 54.149 56.403 -2.254 RESID 71 (D): CB 40.756 40.756 41.207 -0.451 RESID 71 (D): H 8.308 8.308 7.571 0.737 RESID 72 (S): N 116.137 116.137 113.378 2.759 RESID 72 (S): HA 4.259 4.259 4.641 -0.382 RESID 72 (S): C 174.578 174.578 173.033 1.545 RESID 72 (S): CA 58.851 58.851 57.907 0.945 RESID 72 (S): CB 63.870 63.870 63.271 0.599 RESID 72 (S): H 7.954 7.954 7.732 0.222 RESID 73 (D): N 122.500 122.500 125.075 -2.575 RESID 73 (D): HA 4.534 4.534 4.761 -0.227 RESID 73 (D): C 176.903 176.903 176.265 0.638 RESID 73 (D): CA 54.442 54.442 54.215 0.227 RESID 73 (D): CB 41.253 41.253 40.104 1.149 RESID 73 (D): H 8.384 8.384 8.815 -0.431 RESID 74 (K): N 123.374 123.374 119.903 3.471 RESID 74 (K): HA 4.099 4.099 4.344 -0.245 RESID 74 (K): C 177.606 177.606 178.640 -1.034 RESID 74 (K): CA 57.527 57.527 58.531 -1.004 RESID 74 (K): CB 32.115 32.115 33.327 -1.212 RESID 74 (K): H 8.338 8.338 7.655 0.683 RESID 75 (S): N 116.404 116.404 115.326 1.078 RESID 75 (S): HA 4.190 4.190 4.282 -0.092 RESID 75 (S): C 176.030 176.030 176.281 -0.251 RESID 75 (S): CA 60.560 60.560 61.157 -0.597 RESID 75 (S): CB 62.971 62.971 62.749 0.222 RESID 75 (S): H 8.409 8.409 8.277 0.132 RESID 76 (L): N 123.753 123.753 123.439 0.314 RESID 76 (L): HA 4.121 4.121 4.099 0.022 RESID 76 (L): C 178.263 178.263 177.480 0.783 RESID 76 (L): CA 56.665 56.665 57.513 -0.848 RESID 76 (L): CB 41.538 41.538 41.580 -0.042 RESID 76 (L): H 8.068 8.068 7.991 0.077 RESID 77 (H): N 120.235 120.235 117.768 2.467 RESID 77 (H): HA 4.372 4.372 4.159 0.213 RESID 77 (H): C 177.974 177.974 177.021 0.953 RESID 77 (H): CA 58.504 58.504 59.852 -1.348 RESID 77 (H): CB 30.124 30.124 29.469 0.655 RESID 77 (H): H 7.955 7.955 8.153 -0.198 RESID 78 (V): N 121.721 121.721 120.373 1.348 RESID 78 (V): HA 3.612 3.612 3.661 -0.049 RESID 78 (V): C 177.688 177.688 177.818 -0.130 RESID 78 (V): CA 65.817 65.817 65.871 -0.053 RESID 78 (V): CB 31.729 31.729 31.405 0.324 RESID 78 (V): H 7.953 7.953 7.463 0.490 RESID 79 (M): N 119.138 119.138 118.891 0.247 RESID 79 (M): HA 3.879 3.879 3.969 -0.090 RESID 79 (M): C 180.609 180.609 177.917 2.692 RESID 79 (M): CA 59.210 59.210 59.371 -0.161 RESID 79 (M): CB 34.157 34.157 32.252 1.905 RESID 79 (M): H 8.132 8.132 8.086 0.046 RESID 80 (N): N 117.000 117.000 117.253 -0.253 RESID 80 (N): HA 4.161 4.161 4.532 -0.371 RESID 80 (N): C 178.212 178.212 176.995 1.217 RESID 80 (N): CA 56.827 56.827 56.514 0.313 RESID 80 (N): CB 38.920 38.920 37.773 1.147 RESID 80 (N): H 8.195 8.195 8.442 -0.247 RESID 81 (T): N 116.021 116.021 116.988 -0.967 RESID 81 (T): HA 3.975 3.975 3.939 0.036 RESID 81 (T): C 175.237 175.237 176.307 -1.070 RESID 81 (T): CA 66.507 66.507 66.392 0.115 RESID 81 (T): CB 68.813 68.813 68.590 0.223 RESID 81 (T): H 7.952 7.952 7.741 0.211 RESID 82 (L): N 119.041 119.041 120.945 -1.904 RESID 82 (L): HA 4.040 4.040 4.061 -0.021 RESID 82 (L): C 177.541 177.541 179.092 -1.551 RESID 82 (L): CA 56.468 56.468 58.103 -1.635 RESID 82 (L): CB 42.247 42.247 41.585 0.662 RESID 82 (L): H 7.655 7.655 7.614 0.041 RESID 83 (I): N 118.063 118.063 116.887 1.176 RESID 83 (I): HA 3.805 3.805 3.938 -0.133 RESID 83 (I): C 176.681 176.681 178.016 -1.335 RESID 83 (I): CA 63.188 63.188 64.156 -0.968 RESID 83 (I): CB 37.939 37.939 38.195 -0.256 RESID 83 (I): H 7.455 7.455 7.214 0.241 RESID 84 (H): N 116.118 116.118 115.727 0.391 RESID 84 (H): HA 4.568 4.568 4.474 0.094 RESID 84 (H): C 175.568 175.568 175.582 -0.014 RESID 84 (H): CA 58.425 58.425 58.931 -0.506 RESID 84 (H): CB 31.801 31.801 30.920 0.881 RESID 84 (H): H 7.168 7.168 8.616 -1.448 RESID 85 (D): N 122.411 122.411 119.622 2.789 RESID 85 (D): HA 4.546 4.546 4.763 -0.217 RESID 85 (D): C 175.527 175.527 176.487 -0.960 RESID 85 (D): CA 53.215 53.215 53.136 0.079 RESID 85 (D): CB 40.936 40.936 40.783 0.153 RESID 85 (D): H 8.576 8.576 8.052 0.524 RESID 86 (Q): N 122.561 122.561 126.721 -4.160 RESID 86 (Q): HA 4.077 4.077 4.179 -0.102 RESID 86 (Q): C 178.518 178.518 177.869 0.649 RESID 86 (Q): CA 57.816 57.816 58.682 -0.866 RESID 86 (Q): CB 29.165 29.165 28.873 0.292 RESID 86 (Q): H 8.715 8.715 8.505 0.210 RESID 87 (E): N 121.616 121.616 120.290 1.326 RESID 87 (E): HA 4.042 4.042 3.689 0.353 RESID 87 (E): C 178.154 178.154 178.136 0.018 RESID 87 (E): CA 59.051 59.051 59.671 -0.620 RESID 87 (E): CB 29.231 29.231 29.097 0.134 RESID 87 (E): H 8.073 8.073 7.893 0.180 RESID 88 (K): N 119.006 119.006 119.220 -0.214 RESID 88 (K): HA 3.754 3.754 4.060 -0.306 RESID 88 (K): C 177.129 177.129 178.627 -1.498 RESID 88 (K): CA 59.721 59.721 59.135 0.586 RESID 88 (K): CB 32.253 32.253 32.249 0.004 RESID 88 (K): H 7.525 7.525 8.322 -0.797 RESID 89 (A): N 121.945 121.945 121.645 0.300 RESID 89 (A): HA 3.734 3.734 4.054 -0.320 RESID 89 (A): C 177.545 177.545 179.028 -1.483 RESID 89 (A): CA 55.977 55.977 55.187 0.790 RESID 89 (A): CB 18.763 18.763 18.022 0.741 RESID 89 (A): H 8.472 8.472 8.034 0.438 RESID 90 (K): N 117.743 117.743 118.941 -1.198 RESID 90 (K): HA 4.015 4.015 2.812 1.203 RESID 90 (K): C 177.667 177.667 178.443 -0.776 RESID 90 (K): CA 58.703 58.703 58.789 -0.086 RESID 90 (K): CB 32.779 32.779 31.517 1.262 RESID 90 (K): H 6.684 6.684 7.712 -1.028 RESID 91 (I): N 117.216 117.216 118.926 -1.710 RESID 91 (I): HA 3.414 3.414 3.590 -0.176 RESID 91 (I): C 178.422 178.422 177.823 0.599 RESID 91 (I): CA 64.094 64.094 65.110 -1.016 RESID 91 (I): CB 37.481 37.481 37.793 -0.312 RESID 91 (I): H 7.196 7.196 7.305 -0.109 RESID 92 (Y): N 122.201 122.201 121.150 1.051 RESID 92 (Y): HA 4.047 4.047 4.119 -0.072 RESID 92 (Y): C 177.726 177.726 177.367 0.359 RESID 92 (Y): CA 61.771 61.771 61.513 0.258 RESID 92 (Y): CB 39.295 39.295 38.278 1.017 RESID 92 (Y): H 8.466 8.466 7.735 0.731 RESID 93 (M): N 117.420 117.420 119.683 -2.263 RESID 93 (M): HA 3.896 3.896 3.883 0.013 RESID 93 (M): C 180.221 180.221 177.735 2.486 RESID 93 (M): CA 57.586 57.586 58.258 -0.672 RESID 93 (M): CB 30.854 30.854 32.224 -1.370 RESID 93 (M): H 8.269 8.269 8.781 -0.512 RESID 94 (L): N 125.183 125.183 120.210 4.973 RESID 94 (L): HA 3.826 3.826 3.876 -0.050 RESID 94 (L): C 177.787 177.787 178.187 -0.400 RESID 94 (L): CA 58.729 58.729 58.519 0.210 RESID 94 (L): CB 42.188 42.188 41.634 0.554 RESID 94 (L): H 8.733 8.733 8.518 0.215 RESID 95 (N): N 121.517 121.517 118.461 3.056 RESID 95 (N): HA 4.184 4.184 4.281 -0.097 RESID 95 (N): C 178.481 178.481 177.574 0.907 RESID 95 (N): CA 56.312 56.312 56.426 -0.114 RESID 95 (N): H 8.951 8.951 8.256 0.695 RESID 96 (F): N 122.778 122.778 121.220 1.558 RESID 96 (F): HA 4.341 4.341 4.123 0.218 RESID 96 (F): C 177.925 177.925 176.952 0.973 RESID 96 (F): CA 62.427 62.427 62.326 0.101 RESID 96 (F): H 8.454 8.454 8.344 0.110 RESID 97 (T): N 117.115 117.115 116.651 0.464 RESID 97 (T): HA 3.369 3.369 3.829 -0.460 RESID 97 (T): C 176.185 176.185 176.820 -0.635 RESID 97 (T): CA 68.090 68.090 67.254 0.836 RESID 97 (T): CB 68.087 68.087 68.275 -0.188 RESID 97 (T): H 8.209 8.209 8.629 -0.420 RESID 98 (M): N 119.373 119.373 120.465 -1.092 RESID 98 (M): HA 4.360 4.360 4.404 -0.044 RESID 98 (M): C 177.887 177.887 178.576 -0.689 RESID 98 (M): CA 58.143 58.143 58.017 0.126 RESID 98 (M): CB 31.948 31.948 31.540 0.408 RESID 98 (M): H 8.958 8.958 8.868 0.090 RESID 99 (S): N 114.517 114.517 116.552 -2.035 RESID 99 (S): HA 4.043 4.043 4.150 -0.107 RESID 99 (S): C 176.195 176.195 176.758 -0.563 RESID 99 (S): CA 62.481 62.481 61.757 0.724 RESID 99 (S): CB 62.692 62.692 62.480 0.212 RESID 99 (S): H 7.708 7.708 8.207 -0.499 RESID 100 (L): N 125.126 125.126 123.950 1.176 RESID 100 (L): HA 3.913 3.913 4.032 -0.119 RESID 100 (L): C 177.327 177.327 178.131 -0.804 RESID 100 (L): CA 58.005 58.005 57.292 0.713 RESID 100 (L): CB 41.841 41.841 41.662 0.179 RESID 100 (L): H 7.277 7.277 7.759 -0.482 RESID 101 (Y): N 120.940 120.940 119.696 1.244 RESID 101 (Y): HA 4.143 4.143 4.226 -0.083 RESID 101 (Y): C 176.784 176.784 177.450 -0.666 RESID 101 (Y): CA 61.543 61.543 60.172 1.371 RESID 101 (Y): CB 40.909 40.909 38.266 2.643 RESID 101 (Y): H 8.858 8.858 8.858 -0.000 RESID 102 (N): N 119.067 119.067 117.716 1.351 RESID 102 (N): HA 4.116 4.116 4.100 0.016 RESID 102 (N): C 178.713 178.713 177.202 1.511 RESID 102 (N): CA 55.734 55.734 55.979 -0.245 RESID 102 (N): H 8.700 8.700 8.858 -0.158 RESID 103 (E): N 119.558 119.558 120.239 -0.681 RESID 103 (E): HA 3.944 3.944 3.924 0.020 RESID 103 (E): C 179.012 179.012 178.830 0.182 RESID 103 (E): CA 59.506 59.506 59.715 -0.209 RESID 103 (E): CB 29.349 29.349 29.523 -0.174 RESID 103 (E): H 7.599 7.599 7.865 -0.266 RESID 104 (K): N 120.218 120.218 118.511 1.707 RESID 104 (K): HA 4.051 4.051 4.056 -0.005 RESID 104 (K): C 178.477 178.477 179.033 -0.556 RESID 104 (K): CA 56.534 56.534 58.061 -1.527 RESID 104 (K): CB 29.108 29.108 32.046 -2.938 RESID 104 (K): H 8.311 8.311 7.475 0.836 RESID 105 (L): N 122.110 122.110 119.701 2.409 RESID 105 (L): HA 3.774 3.774 3.855 -0.081 RESID 105 (L): C 180.224 180.224 178.655 1.569 RESID 105 (L): CA 58.148 58.148 57.833 0.315 RESID 105 (L): CB 42.394 42.394 41.214 1.181 RESID 105 (L): H 8.604 8.604 7.957 0.647 RESID 106 (K): N 119.031 119.031 119.455 -0.424 RESID 106 (K): HA 4.035 4.035 3.856 0.179 RESID 106 (K): C 178.496 178.496 179.526 -1.030 RESID 106 (K): CA 59.820 59.820 59.354 0.466 RESID 106 (K): CB 31.956 31.956 32.130 -0.174 RESID 106 (K): H 7.339 7.339 8.040 -0.701 RESID 107 (Q): N 121.417 121.417 118.679 2.738 RESID 107 (Q): HA 3.744 3.744 3.841 -0.097 RESID 107 (Q): C 178.103 178.103 178.435 -0.332 RESID 107 (Q): CA 58.582 58.582 58.323 0.259 RESID 107 (Q): CB 26.969 26.969 28.262 -1.293 RESID 107 (Q): H 7.590 7.590 7.539 0.051 RESID 108 (L): N 120.629 120.629 118.469 2.160 RESID 108 (L): HA 3.806 3.806 4.467 -0.661 RESID 108 (L): C 178.978 178.978 178.340 0.638 RESID 108 (L): CA 58.306 58.306 57.535 0.771 RESID 108 (L): CB 42.112 42.112 41.701 0.411 RESID 108 (L): H 8.450 8.450 7.355 1.095 RESID 109 (K): N 119.584 119.584 117.341 2.243 RESID 109 (K): HA 4.166 4.166 4.087 0.079 RESID 109 (K): C 177.859 177.859 177.151 0.708 RESID 109 (K): CA 58.746 58.746 58.747 -0.001 RESID 109 (K): CB 32.637 32.637 32.781 -0.144 RESID 109 (K): H 7.295 7.295 7.746 -0.451 RESID 110 (D): N 116.950 116.950 113.253 3.697 RESID 110 (D): HA 4.604 4.604 4.967 -0.363 RESID 110 (D): C 177.157 177.157 174.808 2.349 RESID 110 (D): CA 55.768 55.768 54.390 1.378 RESID 110 (D): CB 42.724 42.724 43.142 -0.417 RESID 110 (D): H 7.807 7.807 7.732 0.075 RESID 111 (G): N 114.046 114.046 109.808 4.238 RESID 111 (G): CA 41.845 41.845 44.262 -2.417 RESID 111 (G): H 8.554 8.554 7.400 1.154 RESID 112 (P): HA 4.552 4.552 4.063 0.489 RESID 112 (P): C 174.967 174.967 175.818 -0.851 RESID 112 (P): CA 61.222 61.222 62.809 -1.587 RESID 112 (P): CB 35.056 35.056 32.246 2.810 RESID 113 (W): N 123.139 123.139 123.609 -0.470 RESID 113 (W): HA 4.650 4.650 4.854 -0.204 RESID 113 (W): C 174.604 174.604 175.362 -0.758 RESID 113 (W): CA 58.154 58.154 56.609 1.545 RESID 113 (W): CB 27.048 27.048 31.340 -4.292 RESID 113 (W): H 8.671 8.671 8.538 0.133 RESID 114 (D): N 121.440 121.440 118.837 2.603 RESID 114 (D): HA 4.930 4.930 4.703 0.227 RESID 114 (D): C 176.979 176.979 176.344 0.635 RESID 114 (D): CA 52.223 52.223 52.825 -0.602 RESID 114 (D): CB 43.192 43.192 42.061 1.131 RESID 114 (D): H 6.950 6.950 8.108 -1.158 RESID 115 (V): N 118.386 118.386 120.340 -1.954 RESID 115 (V): HA 3.825 3.825 3.787 0.038 RESID 115 (V): C 177.760 177.760 178.177 -0.417 RESID 115 (V): CA 65.611 65.611 65.191 0.420 RESID 115 (V): CB 31.657 31.657 31.929 -0.272 RESID 115 (V): H 8.181 8.181 8.441 -0.260 RESID 116 (M): N 120.354 120.354 118.038 2.316 RESID 116 (M): HA 4.284 4.284 4.143 0.141 RESID 116 (M): C 179.336 179.336 178.644 0.692 RESID 116 (M): CA 57.392 57.392 59.321 -1.929 RESID 116 (M): CB 30.450 30.450 31.961 -1.511 RESID 116 (M): H 7.661 7.661 7.997 -0.336 RESID 117 (L): N 125.774 125.774 121.138 4.636 RESID 117 (L): HA 4.129 4.129 3.978 0.151 RESID 117 (L): C 178.399 178.399 177.950 0.449 RESID 117 (L): CA 58.353 58.353 58.658 -0.305 RESID 117 (L): CB 40.392 40.392 41.550 -1.157 RESID 117 (L): H 8.179 8.179 9.210 -1.031 RESID 118 (K): N 118.471 118.471 119.431 -0.960 RESID 118 (K): HA 3.824 3.824 3.940 -0.116 RESID 118 (K): C 178.259 178.259 179.100 -0.841 RESID 118 (K): CA 60.497 60.497 60.206 0.291 RESID 118 (K): CB 32.355 32.355 32.527 -0.172 RESID 118 (K): H 7.359 7.359 7.752 -0.393 RESID 119 (R): N 117.838 117.838 118.875 -1.037 RESID 119 (R): HA 4.158 4.158 4.312 -0.154 RESID 119 (R): C 180.132 180.132 179.204 0.928 RESID 119 (R): CA 59.535 59.535 59.464 0.071 RESID 119 (R): CB 29.994 29.994 30.387 -0.393 RESID 119 (R): H 8.316 8.316 8.582 -0.266 RESID 120 (S): N 117.258 117.258 116.962 0.296 RESID 120 (S): HA 4.374 4.374 4.295 0.079 RESID 120 (S): C 176.034 176.034 176.676 -0.642 RESID 120 (S): CA 62.728 62.728 62.165 0.563 RESID 120 (S): CB 63.050 63.050 62.586 0.465 RESID 120 (S): H 8.598 8.598 8.769 -0.171 RESID 121 (L): N 125.307 125.307 122.095 3.212 RESID 121 (L): HA 4.192 4.192 4.102 0.090 RESID 121 (L): C 179.621 179.621 178.444 1.177 RESID 121 (L): CA 58.894 58.894 58.169 0.725 RESID 121 (L): CB 41.188 41.188 41.605 -0.417 RESID 121 (L): H 8.250 8.250 8.161 0.089 RESID 122 (W): N 120.444 120.444 119.020 1.424 RESID 122 (W): HA 4.368 4.368 4.337 0.031 RESID 122 (W): C 176.943 176.943 179.033 -2.090 RESID 122 (W): CA 61.452 61.452 60.523 0.929 RESID 122 (W): CB 29.823 29.823 29.281 0.542 RESID 122 (W): H 7.873 7.873 7.689 0.184 RESID 123 (C): N 120.188 120.188 119.803 0.385 RESID 123 (C): HA 4.264 4.264 4.484 -0.220 RESID 123 (C): C 176.875 176.875 177.399 -0.524 RESID 123 (C): CA 60.573 60.573 61.729 -1.156 RESID 123 (C): CB 25.642 25.642 26.462 -0.820 RESID 123 (C): H 8.271 8.271 7.947 0.325 RESID 124 (C): N 116.760 116.760 119.492 -2.732 RESID 124 (C): HA 3.880 3.880 4.055 -0.175 RESID 124 (C): C 175.810 175.810 177.203 -1.393 RESID 124 (C): CA 65.646 65.646 65.174 0.472 RESID 124 (C): CB 28.069 28.069 27.587 0.482 RESID 124 (C): H 8.208 8.208 8.080 0.128 RESID 125 (I): N 121.167 121.167 121.071 0.096 RESID 125 (I): HA 3.580 3.580 3.770 -0.190 RESID 125 (I): C 179.302 179.302 177.645 1.657 RESID 125 (I): CA 67.663 67.663 65.978 1.685 RESID 125 (I): CB 37.988 37.988 37.510 0.478 RESID 125 (I): H 8.073 8.073 8.408 -0.335 RESID 126 (D): N 124.812 124.812 120.382 4.430 RESID 126 (D): HA 4.622 4.622 4.533 0.089 RESID 126 (D): C 178.091 178.091 179.113 -1.022 RESID 126 (D): CA 58.885 58.885 57.361 1.524 RESID 126 (D): CB 40.408 40.408 40.494 -0.086 RESID 126 (D): H 8.778 8.778 7.814 0.964 RESID 127 (L): N 122.531 122.531 120.121 2.410 RESID 127 (L): HA 3.841 3.841 3.858 -0.017 RESID 127 (L): C 179.582 179.582 178.991 0.591 RESID 127 (L): CA 58.632 58.632 57.816 0.816 RESID 127 (L): CB 42.680 42.680 41.595 1.085 RESID 127 (L): H 8.888 8.888 7.491 1.397 RESID 128 (I): N 121.311 121.311 118.669 2.642 RESID 128 (I): HA 3.938 3.938 3.757 0.181 RESID 128 (I): C 176.725 176.725 177.983 -1.258 RESID 128 (I): CA 60.922 60.922 64.829 -3.908 RESID 128 (I): CB 38.971 38.971 37.367 1.604 RESID 128 (I): H 7.469 7.469 8.018 -0.549 RESID 129 (N): N 122.727 122.727 118.031 4.696 RESID 129 (N): HA 4.582 4.582 4.396 0.186 RESID 129 (N): C 177.132 177.132 177.241 -0.109 RESID 129 (N): CA 52.982 52.982 56.517 -3.535 RESID 129 (N): CB 38.792 38.792 38.295 0.497 RESID 129 (N): H 8.173 8.173 8.328 -0.155 RESID 130 (I): N 120.527 120.527 121.949 -1.422 RESID 130 (I): HA 4.305 4.305 2.261 2.044 RESID 130 (I): C 175.796 175.796 177.058 -1.262 RESID 130 (I): CA 61.246 61.246 63.344 -2.098 RESID 130 (I): CB 38.797 38.797 37.221 1.576 RESID 130 (I): H 8.096 8.096 7.271 0.825 RESID 131 (D): N 122.165 122.165 122.249 -0.084 RESID 131 (D): HA 4.416 4.416 3.990 0.426 RESID 131 (D): C 176.750 176.750 178.456 -1.706 RESID 131 (D): CA 55.955 55.955 57.842 -1.887 RESID 131 (D): CB 41.117 41.117 40.606 0.511 RESID 131 (D): H 8.157 8.157 7.726 0.431 RESID 132 (K): N 119.537 119.537 117.893 1.644 RESID 132 (K): HA 4.373 4.373 3.926 0.447 RESID 132 (K): C 176.405 176.405 178.141 -1.736 RESID 132 (K): CA 55.699 55.699 59.246 -3.547 RESID 132 (K): CB 32.822 32.822 32.161 0.661 RESID 132 (K): H 8.023 8.023 7.593 0.430 RESID 133 (L): N 120.242 120.242 119.752 0.490 RESID 133 (L): HA 4.158 4.158 4.271 -0.113 RESID 133 (L): C 178.449 178.449 179.671 -1.222 RESID 133 (L): CA 57.538 57.538 58.002 -0.464 RESID 133 (L): CB 41.572 41.572 42.681 -1.109 RESID 133 (L): H 8.024 8.024 7.430 0.594 RESID 134 (Q): N 117.985 117.985 118.012 -0.027 RESID 134 (Q): HA 4.018 4.018 3.758 0.260 RESID 134 (Q): C 179.500 179.500 176.830 2.670 RESID 134 (Q): CA 58.175 58.175 57.925 0.251 RESID 134 (Q): CB 29.102 29.102 28.156 0.946 RESID 134 (Q): H 8.536 8.536 8.190 0.346 RESID 135 (W): N 115.550 115.550 115.750 -0.200 RESID 135 (W): HA 4.991 4.991 4.882 0.109 RESID 135 (W): C 175.170 175.170 175.197 -0.027 RESID 135 (W): CA 59.426 59.426 55.980 3.446 RESID 135 (W): CB 26.894 26.894 28.271 -1.377 RESID 135 (W): H 7.727 7.727 7.356 0.371 RESID 136 (K): N 119.841 119.841 120.653 -0.812 RESID 136 (K): HA 3.830 3.830 4.032 -0.202 RESID 136 (K): C 178.330 178.330 178.735 -0.405 RESID 136 (K): CA 60.194 60.194 60.271 -0.077 RESID 136 (K): CB 32.902 32.902 32.471 0.431 RESID 136 (K): H 6.580 6.580 7.931 -1.351 RESID 137 (E): N 115.250 115.250 115.691 -0.441 RESID 137 (E): HA 4.177 4.177 4.147 0.030 RESID 137 (E): C 176.698 176.698 177.095 -0.397 RESID 137 (E): CA 57.766 57.766 58.328 -0.562 RESID 137 (E): CB 29.221 29.221 29.303 -0.082 RESID 137 (E): H 8.549 8.549 8.725 -0.176 RESID 138 (N): N 116.578 116.578 115.723 0.855 RESID 138 (N): HA 4.943 4.943 4.752 0.191 RESID 138 (N): C 173.448 173.448 174.294 -0.846 RESID 138 (N): CA 52.681 52.681 53.229 -0.548 RESID 138 (N): CB 40.833 40.833 39.466 1.367 RESID 138 (N): H 8.337 8.337 7.681 0.656 RESID 139 (I): N 120.835 120.835 120.371 0.464 RESID 139 (I): HA 4.339 4.339 4.306 0.033 RESID 139 (I): C 175.219 175.219 175.389 -0.170 RESID 139 (I): CA 60.867 60.867 60.486 0.382 RESID 139 (I): CB 40.270 40.270 39.892 0.378 RESID 139 (I): H 7.138 7.138 7.227 -0.089 RESID 140 (M): N 123.319 123.319 122.470 0.849 RESID 140 (M): HA 4.324 4.324 4.508 -0.184 RESID 140 (M): C 177.931 177.931 177.222 0.709 RESID 140 (M): CA 58.511 58.511 55.497 3.014 RESID 140 (M): CB 65.156 65.156 64.230 0.926 RESID 140 (M): H 8.714 8.714 8.745 -0.031 RESID 141 (L): N 120.610 120.610 123.922 -3.312 RESID 141 (L): HA 4.047 4.047 4.084 -0.037 RESID 141 (L): C 177.281 177.281 178.898 -1.617 RESID 141 (L): CA 58.362 58.362 58.296 0.066 RESID 141 (L): H 8.333 8.333 8.994 -0.661 RESID 142 (D): N 121.268 121.268 120.750 0.518 RESID 142 (D): HA 4.415 4.415 4.392 0.023 RESID 142 (D): C 175.916 175.916 178.167 -2.251 RESID 142 (D): CA 54.678 54.678 58.383 -3.705 RESID 142 (D): CB 68.329 68.329 68.428 -0.099 RESID 142 (D): H 8.199 8.199 8.262 -0.063 RESID 143 (L): N 120.218 120.218 121.716 -1.498 RESID 143 (L): HA 4.108 4.108 4.079 0.029 RESID 143 (L): C 176.205 176.205 178.917 -2.712 RESID 143 (L): CA 57.314 57.314 58.417 -1.103 RESID 143 (L): CB 39.700 39.700 41.491 -1.791 RESID 143 (L): H 7.858 7.858 8.088 -0.230 RESID 144 (I): N 121.582 121.582 125.016 -3.434 RESID 144 (I): HA 4.083 4.083 3.746 0.337 RESID 144 (I): C 177.130 177.130 177.757 -0.627 RESID 144 (I): CA 60.697 60.697 66.537 -5.840 RESID 144 (I): CB 38.565 38.565 37.660 0.905 RESID 144 (I): H 7.948 7.948 8.137 -0.189 RESID 145 (E): N 120.974 120.974 121.463 -0.489 RESID 145 (E): HA 4.049 4.049 4.196 -0.147 RESID 145 (E): C 179.664 179.664 178.509 1.155 RESID 145 (E): CA 59.673 59.673 59.401 0.272 RESID 145 (E): CB 29.521 29.521 29.724 -0.203 RESID 145 (E): H 7.869 7.869 7.900 -0.031 RESID 146 (Q): N 118.520 118.520 120.142 -1.622 RESID 146 (Q): HA 4.034 4.034 4.062 -0.028 RESID 146 (Q): C 178.820 178.820 177.976 0.844 RESID 146 (Q): CA 58.720 58.720 59.019 -0.298 RESID 146 (Q): CB 29.312 29.312 28.166 1.146 RESID 146 (Q): H 8.407 8.407 7.514 0.893 RESID 147 (G): N 108.998 108.998 110.143 -1.145 RESID 147 (G): HA 3.471 3.471 3.762 -0.291 RESID 147 (G): C 175.794 175.794 176.418 -0.624 RESID 147 (G): CA 47.525 47.525 48.228 -0.703 RESID 147 (G): CB 41.801 41.801 41.237 0.564 RESID 147 (G): H 8.059 8.059 7.701 0.358 RESID 148 (D): N 124.022 124.022 118.849 5.173 RESID 148 (D): HA 4.342 4.342 4.147 0.195 RESID 148 (D): C 175.607 175.607 178.529 -2.922 RESID 148 (D): CA 57.252 57.252 57.536 -0.284 RESID 148 (D): CB 39.918 39.918 40.376 -0.458 RESID 148 (D): H 8.522 8.522 8.524 -0.002 RESID 149 (E): N 121.333 121.333 119.966 1.367 RESID 149 (E): HA 4.008 4.008 3.965 0.043 RESID 149 (E): C 175.652 175.652 178.814 -3.162 RESID 149 (E): CA 59.394 59.394 59.644 -0.250 RESID 149 (E): CB 32.048 32.048 32.260 -0.211 RESID 149 (E): H 7.768 7.768 8.100 -0.332 RESID 150 (L): N 120.820 120.820 119.478 1.342 RESID 150 (L): HA 3.718 3.718 4.048 -0.330 RESID 150 (L): C 179.476 179.476 179.288 0.188 RESID 150 (L): CA 57.656 57.656 58.000 -0.344 RESID 150 (L): CB 28.936 28.936 29.748 -0.812 RESID 150 (L): H 8.113 8.113 7.374 0.739 RESID 151 (Q): N 118.698 118.698 119.193 -0.495 RESID 151 (Q): HA 3.990 3.990 3.629 0.361 RESID 151 (Q): C 178.418 178.418 178.106 0.312 RESID 151 (Q): CA 58.570 58.570 59.715 -1.145 RESID 151 (Q): CB 38.409 38.409 37.545 0.864 RESID 151 (Q): H 8.282 8.282 7.993 0.289 RESID 152 (E): N 120.750 120.750 119.797 0.953 RESID 152 (E): HA 4.035 4.035 3.979 0.056 RESID 152 (E): C 178.916 178.916 178.986 -0.070 RESID 152 (E): CA 59.223 59.223 59.302 -0.079 RESID 152 (E): CB 29.322 29.322 29.209 0.113 RESID 152 (E): H 7.499 7.499 8.420 -0.921 RESID 153 (V): N 120.317 120.317 120.885 -0.568 RESID 153 (V): HA 3.695 3.695 3.814 -0.119 RESID 153 (V): C 178.846 178.846 178.247 0.599 RESID 153 (V): CA 65.832 65.832 66.536 -0.704 RESID 153 (V): CB 31.921 31.921 31.670 0.251 RESID 153 (V): H 7.763 7.763 8.637 -0.874 RESID 154 (L): N 121.374 121.374 119.728 1.646 RESID 154 (L): HA 3.917 3.917 3.969 -0.052 RESID 154 (L): C 178.836 178.836 178.542 0.294 RESID 154 (L): CA 57.439 57.439 57.909 -0.470 RESID 154 (L): CB 41.797 41.797 40.912 0.885 RESID 154 (L): H 7.731 7.731 8.068 -0.337 RESID 155 (A): N 121.695 121.695 123.988 -2.293 RESID 155 (A): HA 4.145 4.145 3.812 0.333 RESID 155 (A): C 179.502 179.502 180.047 -0.545 RESID 155 (A): CA 54.175 54.175 55.407 -1.232 RESID 155 (A): CB 18.499 18.499 18.696 -0.197 RESID 155 (A): H 7.896 7.896 7.631 0.265 RESID 156 (M): N 117.652 117.652 118.815 -1.163 RESID 156 (M): HA 4.228 4.228 3.909 0.319 RESID 156 (M): C 177.366 177.366 178.212 -0.846 RESID 156 (M): CA 57.306 57.306 59.319 -2.013 RESID 156 (M): CB 32.373 32.373 32.570 -0.197 RESID 156 (M): H 7.778 7.778 8.309 -0.531 RESID 157 (N): N 117.853 117.853 117.332 0.521 RESID 157 (N): HA 4.588 4.588 4.184 0.404 RESID 157 (N): C 175.211 175.211 177.735 -2.524 RESID 157 (N): CA 54.068 54.068 57.189 -3.121 RESID 157 (N): CB 39.125 39.125 38.321 0.804 RESID 157 (N): H 8.009 8.009 8.460 -0.451 RESID 158 (N): N 117.684 117.684 117.285 0.399 RESID 158 (N): HA 4.612 4.612 4.281 0.331 RESID 158 (N): C 174.669 174.669 177.141 -2.472 RESID 158 (N): CA 53.554 53.554 56.075 -2.521 RESID 158 (N): CB 39.343 39.343 37.963 1.380 RESID 158 (N): H 7.951 7.951 8.830 -0.879 RESID 159 (N): N 119.399 119.399 116.972 2.427 RESID 159 (N): HA 4.583 4.583 4.366 0.217 RESID 159 (N): C 175.563 175.563 177.443 -1.880 RESID 159 (N): CA 53.901 53.901 56.812 -2.911 RESID 159 (N): CB 38.425 38.425 38.072 0.353 RESID 159 (N): H 8.319 8.319 7.604 0.715 RESID 160 (S): N 115.453 115.453 117.323 -1.870 RESID 160 (S): HA 4.324 4.324 4.044 0.280 RESID 160 (S): C 174.952 174.952 176.895 -1.943 RESID 160 (S): CA 58.851 58.851 61.378 -2.527 RESID 160 (S): CB 63.704 63.704 62.931 0.772 RESID 160 (S): H 8.297 8.297 7.446 0.851 RESID 161 (G): N 110.851 110.851 106.961 3.890 RESID 161 (G): HA 4.146 4.146 4.056 0.090 RESID 161 (G): C 173.974 173.974 177.753 -3.779 RESID 161 (G): CA 45.348 45.348 48.244 -2.896 RESID 161 (G): CB 42.245 42.245 41.867 0.378 RESID 161 (G): H 8.328 8.328 8.305 0.023 RESID 162 (E): N 120.859 120.859 118.794 2.065 RESID 162 (E): HA 4.211 4.211 4.212 -0.001 RESID 162 (E): C 177.522 177.522 177.682 -0.160 RESID 162 (E): CA 56.065 56.065 58.915 -2.850 RESID 162 (E): CB 29.852 29.852 29.156 0.696 RESID 162 (E): H 8.244 8.244 7.983 0.261 RESID 163 (L): N 124.226 124.226 118.021 6.205 RESID 163 (L): HA 3.889 3.889 4.320 -0.431 RESID 163 (L): C 178.043 178.043 176.854 1.189 RESID 163 (L): CA 57.163 57.163 54.634 2.529 RESID 163 (L): CB 41.840 41.840 42.062 -0.222 RESID 163 (L): H 8.337 8.337 7.777 0.560 RESID 164 (D): N 116.994 116.994 118.874 -1.880 RESID 164 (D): HA 4.327 4.327 4.245 0.082 RESID 164 (D): C 176.423 176.423 176.850 -0.427 RESID 164 (D): CA 55.427 55.427 54.814 0.613 RESID 164 (D): H 8.188 8.188 7.696 0.492 RESID 165 (D): N 118.967 118.967 119.408 -0.441 RESID 165 (D): HA 4.443 4.443 4.404 0.039 RESID 165 (D): C 175.654 175.654 176.203 -0.549 RESID 165 (D): CA 54.707 54.707 55.115 -0.408 RESID 165 (D): CB 40.973 40.973 41.344 -0.371 RESID 165 (D): H 7.701 7.701 7.993 -0.292 RESID 166 (I): N 122.002 122.002 119.358 2.644 RESID 166 (I): HA 4.049 4.049 4.012 0.037 RESID 166 (I): C 175.180 175.180 175.056 0.124 RESID 166 (I): CA 60.396 60.396 59.669 0.727 RESID 166 (I): CB 39.185 39.185 37.818 1.367 RESID 166 (I): H 7.388 7.388 7.186 0.202 N HA C CA CB H RESID 3 (S): 1.206 -0.055 0.005 -0.433 -0.263 -0.408 RESID 4 (N): 3.369 -0.084 -0.828 -0.325 0.196 0.282 RESID 5 (A): 0.422 -0.244 -0.455 0.748 -0.529 1.430 RESID 6 (A): -3.377 -0.200 1.046 0.286 -0.192 0.402 RESID 7 (R): 1.455 -0.266 0.923 -0.163 -0.860 -0.619 RESID 8 (V): 4.514 -0.453 -0.166 1.235 0.250 -0.205 RESID 9 (V): -0.340 -0.225 -0.362 0.490 0.356 0.622 RESID 10 (A): 0.868 -0.100 -2.556 -0.088 -0.493 -0.765 RESID 11 (T): 1.056 -0.179 -0.967 0.068 0.115 -0.382 RESID 12 (A): 1.417 -0.083 0.046 0.797 0.653 0.414 RESID 13 (K): 0.097 -0.127 1.790 -0.227 -0.035 0.274 RESID 14 (D): 2.402 -0.046 1.068 0.606 -0.418 -0.053 RESID 15 (F): 1.483 0.090 0.487 0.780 -1.490 0.377 RESID 16 (D): 1.764 -0.437 0.681 0.690 1.232 0.405 RESID 17 (K): -1.973 -0.079 0.533 0.037 -0.064 0.062 RESID 18 (V): -6.265 0.473 0.404 -2.072 -0.953 -0.116 RESID 19 (G): 1.029 ----- 0.428 0.423 ----- 0.012 RESID 20 (L): 2.226 0.305 0.966 -0.488 0.215 -0.298 RESID 21 (G): -1.700 ----- 0.307 -0.062 ----- 0.072 RESID 22 (I): -0.799 0.222 -1.502 -3.524 -2.021 0.348 RESID 23 (I): 0.412 -0.075 -0.008 2.014 0.189 -0.618 RESID 24 (G): -4.463 ----- -0.734 0.952 ----- -0.318 RESID 25 (Y): 0.057 -0.047 -1.179 0.228 0.165 -0.368 RESID 26 (Y): 0.012 -0.056 0.700 1.818 -0.755 -0.002 RESID 27 (L): -0.813 0.480 0.085 0.189 1.543 0.404 RESID 28 (Q): 1.240 -0.159 -0.970 1.693 0.424 -0.154 RESID 29 (L): 0.673 -0.140 1.622 0.822 0.701 0.670 RESID 30 (Y): -0.627 0.138 -1.528 -0.754 1.605 -0.034 RESID 31 (A): 0.596 -0.156 -0.481 0.670 -0.023 0.635 RESID 32 (V): -2.125 -0.175 -1.089 0.547 0.260 0.149 RESID 33 (E): -0.623 -0.209 1.069 0.181 -0.851 -0.295 RESID 34 (L): -1.114 -0.170 0.920 -0.257 0.421 0.606 RESID 35 (I): 0.920 -0.033 -0.190 0.037 1.042 0.117 RESID 36 (L): -3.539 -0.043 0.056 -1.241 -1.294 0.680 RESID 37 (S): 2.771 -0.066 -1.102 0.622 -0.200 -0.363 RESID 38 (E): 0.429 0.047 -0.719 -0.717 -0.239 -0.377 RESID 39 (E): 2.051 -0.096 0.882 -0.176 0.090 -0.143 RESID 40 (D): 0.277 -0.154 -0.220 -0.347 -1.116 0.451 RESID 41 (R): -3.022 -0.202 0.124 -0.485 -1.108 -1.054 RESID 42 (S): 0.159 -0.208 -0.064 0.300 0.071 0.149 RESID 43 (Q): 0.712 0.065 0.517 -0.822 -0.642 0.118 RESID 44 (E): 0.587 -0.082 0.664 1.168 -0.438 0.900 RESID 45 (M): 1.877 0.298 -0.550 -2.242 -0.303 -0.329 RESID 46 (T): 3.714 -0.284 0.089 0.498 -0.525 -0.344 RESID 47 (A): 0.732 -0.072 0.423 0.339 -0.707 0.296 RESID 48 (L): 1.366 0.133 -0.453 0.213 -0.433 -0.285 RESID 49 (A): 0.370 -0.041 -0.626 0.677 -1.125 0.278 RESID 50 (T): -1.583 -0.089 -0.448 -0.785 0.306 0.364 RESID 51 (E): 1.067 0.190 1.095 0.164 -0.160 0.112 RESID 52 (L): 2.224 -0.100 -0.125 0.162 0.281 1.143 RESID 53 (L): -0.046 0.156 0.913 0.365 0.303 0.667 RESID 54 (D): 0.892 -0.084 0.289 0.017 0.154 0.052 RESID 55 (T): 2.795 -0.165 0.268 -0.295 -0.185 0.693 RESID 56 (I): 2.484 -0.074 0.112 -1.180 0.691 0.164 RESID 57 (E): -0.215 0.091 0.601 -0.580 -0.512 -0.500 RESID 58 (A): 0.097 -0.083 0.422 0.153 -0.431 -0.173 RESID 59 (F): 1.336 -0.006 -0.162 -0.106 -0.200 -0.607 RESID 60 (K): -2.044 -0.188 1.254 0.657 -0.113 -0.738 RESID 61 (K): 0.781 -0.045 0.023 -0.498 0.311 -0.273 RESID 62 (E): 4.656 -0.115 1.131 0.150 -0.231 0.147 RESID 63 (I): 1.228 -0.494 0.648 1.131 -2.424 0.370 RESID 64 (G): -1.681 ----- 0.179 -1.100 ----- -0.600 RESID 65 (G): 1.079 ----- -0.492 0.501 ----- -0.454 RESID 66 (E): 2.319 0.035 0.326 -1.748 0.081 -0.520 RESID 67 (S): 5.844 -0.367 -0.846 -1.006 -0.877 0.001 RESID 68 (E): -0.265 0.042 -1.779 -2.206 0.688 -0.610 RESID 69 (A): 3.919 -0.159 -0.856 -2.037 1.135 -0.017 RESID 70 (E): 3.506 0.093 1.863 -1.481 0.400 0.682 RESID 71 (D): 2.040 0.065 -0.498 -2.254 -0.451 0.737 RESID 72 (S): 2.759 -0.382 1.545 0.945 0.599 0.222 RESID 73 (D): -2.575 -0.227 0.638 0.227 1.149 -0.431 RESID 74 (K): 3.471 -0.245 -1.034 -1.004 -1.212 0.683 RESID 75 (S): 1.078 -0.092 -0.251 -0.597 0.222 0.132 RESID 76 (L): 0.314 0.022 0.783 -0.848 -0.042 0.077 RESID 77 (H): 2.467 0.213 0.953 -1.348 0.655 -0.198 RESID 78 (V): 1.348 -0.049 -0.130 -0.053 0.324 0.490 RESID 79 (M): 0.247 -0.090 2.692 -0.161 1.905 0.046 RESID 80 (N): -0.253 -0.371 1.217 0.313 1.147 -0.247 RESID 81 (T): -0.967 0.036 -1.070 0.115 0.223 0.211 RESID 82 (L): -1.904 -0.021 -1.551 -1.635 0.662 0.041 RESID 83 (I): 1.176 -0.133 -1.335 -0.968 -0.256 0.241 RESID 84 (H): 0.391 0.094 -0.014 -0.506 0.881 -1.448 RESID 85 (D): 2.789 -0.217 -0.960 0.079 0.153 0.524 RESID 86 (Q): -4.160 -0.102 0.649 -0.866 0.292 0.210 RESID 87 (E): 1.326 0.353 0.018 -0.620 0.134 0.180 RESID 88 (K): -0.214 -0.306 -1.498 0.586 0.004 -0.797 RESID 89 (A): 0.300 -0.320 -1.483 0.790 0.741 0.438 RESID 90 (K): -1.198 1.203 -0.776 -0.086 1.262 -1.028 RESID 91 (I): -1.710 -0.176 0.599 -1.016 -0.312 -0.109 RESID 92 (Y): 1.051 -0.072 0.359 0.258 1.017 0.731 RESID 93 (M): -2.263 0.013 2.486 -0.672 -1.370 -0.512 RESID 94 (L): 4.973 -0.050 -0.400 0.210 0.554 0.215 RESID 95 (N): 3.056 -0.097 0.907 -0.114 ----- 0.695 RESID 96 (F): 1.558 0.218 0.973 0.101 ----- 0.110 RESID 97 (T): 0.464 -0.460 -0.635 0.836 -0.188 -0.420 RESID 98 (M): -1.092 -0.044 -0.689 0.126 0.408 0.090 RESID 99 (S): -2.035 -0.107 -0.563 0.724 0.212 -0.499 RESID 100 (L): 1.176 -0.119 -0.804 0.713 0.179 -0.482 RESID 101 (Y): 1.244 -0.083 -0.666 1.371 2.643 -0.000 RESID 102 (N): 1.351 0.016 1.511 -0.245 ----- -0.158 RESID 103 (E): -0.681 0.020 0.182 -0.209 -0.174 -0.266 RESID 104 (K): 1.707 -0.005 -0.556 -1.527 -2.938 0.836 RESID 105 (L): 2.409 -0.081 1.569 0.315 1.181 0.647 RESID 106 (K): -0.424 0.179 -1.030 0.466 -0.174 -0.701 RESID 107 (Q): 2.738 -0.097 -0.332 0.259 -1.293 0.051 RESID 108 (L): 2.160 -0.661 0.638 0.771 0.411 1.095 RESID 109 (K): 2.243 0.079 0.708 -0.001 -0.144 -0.451 RESID 110 (D): 3.697 -0.363 2.349 1.378 -0.417 0.075 RESID 111 (G): 4.238 ----- ----- -2.417 ----- 1.154 RESID 112 (P): ----- 0.489 -0.851 -1.587 2.810 ----- RESID 113 (W): -0.470 -0.204 -0.758 1.545 -4.292 0.133 RESID 114 (D): 2.603 0.227 0.635 -0.602 1.131 -1.158 RESID 115 (V): -1.954 0.038 -0.417 0.420 -0.272 -0.260 RESID 116 (M): 2.316 0.141 0.692 -1.929 -1.511 -0.336 RESID 117 (L): 4.636 0.151 0.449 -0.305 -1.157 -1.031 RESID 118 (K): -0.960 -0.116 -0.841 0.291 -0.172 -0.393 RESID 119 (R): -1.037 -0.154 0.928 0.071 -0.393 -0.266 RESID 120 (S): 0.296 0.079 -0.642 0.563 0.465 -0.171 RESID 121 (L): 3.212 0.090 1.177 0.725 -0.417 0.089 RESID 122 (W): 1.424 0.031 -2.090 0.929 0.542 0.184 RESID 123 (C): 0.385 -0.220 -0.524 -1.156 -0.820 0.325 RESID 124 (C): -2.732 -0.175 -1.393 0.472 0.482 0.128 RESID 125 (I): 0.096 -0.190 1.657 1.685 0.478 -0.335 RESID 126 (D): 4.430 0.089 -1.022 1.524 -0.086 0.964 RESID 127 (L): 2.410 -0.017 0.591 0.816 1.085 1.397 RESID 128 (I): 2.642 0.181 -1.258 -3.908 1.604 -0.549 RESID 129 (N): 4.696 0.186 -0.109 -3.535 0.497 -0.155 RESID 130 (I): -1.422 2.044 -1.262 -2.098 1.576 0.825 RESID 131 (D): -0.084 0.426 -1.706 -1.887 0.511 0.431 RESID 132 (K): 1.644 0.447 -1.736 -3.547 0.661 0.430 RESID 133 (L): 0.490 -0.113 -1.222 -0.464 -1.109 0.594 RESID 134 (Q): -0.027 0.260 2.670 0.251 0.946 0.346 RESID 135 (W): -0.200 0.109 -0.027 3.446 -1.377 0.371 RESID 136 (K): -0.812 -0.202 -0.405 -0.077 0.431 -1.351 RESID 137 (E): -0.441 0.030 -0.397 -0.562 -0.082 -0.176 RESID 138 (N): 0.855 0.191 -0.846 -0.548 1.367 0.656 RESID 139 (I): 0.464 0.033 -0.170 0.382 0.378 -0.089 RESID 140 (M): 0.849 -0.184 0.709 3.014 0.926 -0.031 RESID 141 (L): -3.312 -0.037 -1.617 0.066 ----- -0.661 RESID 142 (D): 0.518 0.023 -2.251 -3.705 -0.099 -0.063 RESID 143 (L): -1.498 0.029 -2.712 -1.103 -1.791 -0.230 RESID 144 (I): -3.434 0.337 -0.627 -5.840 0.905 -0.189 RESID 145 (E): -0.489 -0.147 1.155 0.272 -0.203 -0.031 RESID 146 (Q): -1.622 -0.028 0.844 -0.298 1.146 0.893 RESID 147 (G): -1.145 -0.291 -0.624 -0.703 0.564 0.358 RESID 148 (D): 5.173 0.195 -2.922 -0.284 -0.458 -0.002 RESID 149 (E): 1.367 0.043 -3.162 -0.250 -0.211 -0.332 RESID 150 (L): 1.342 -0.330 0.188 -0.344 -0.812 0.739 RESID 151 (Q): -0.495 0.361 0.312 -1.145 0.864 0.289 RESID 152 (E): 0.953 0.056 -0.070 -0.079 0.113 -0.921 RESID 153 (V): -0.568 -0.119 0.599 -0.704 0.251 -0.874 RESID 154 (L): 1.646 -0.052 0.294 -0.470 0.885 -0.337 RESID 155 (A): -2.293 0.333 -0.545 -1.232 -0.197 0.265 RESID 156 (M): -1.163 0.319 -0.846 -2.013 -0.197 -0.531 RESID 157 (N): 0.521 0.404 -2.524 -3.121 0.804 -0.451 RESID 158 (N): 0.399 0.331 -2.472 -2.521 1.380 -0.879 RESID 159 (N): 2.427 0.217 -1.880 -2.911 0.353 0.715 RESID 160 (S): -1.870 0.280 -1.943 -2.527 0.772 0.851 RESID 161 (G): 3.890 0.090 -3.779 -2.896 0.378 0.023 RESID 162 (E): 2.065 -0.001 -0.160 -2.850 0.696 0.261 RESID 163 (L): 6.205 -0.431 1.189 2.529 -0.222 0.560 RESID 164 (D): -1.880 0.082 -0.427 0.613 ----- 0.492 RESID 165 (D): -0.441 0.039 -0.549 -0.408 -0.371 -0.292 RESID 166 (I): 2.644 0.037 0.124 0.727 1.367 0.202 DATA CS_STAT_INFO N RMS: 2.170 ppm Count: 195 Average Difference: -0.541 +/- 2.107 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 206 Average Difference: -0.012 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 194 Average Difference: 0.066 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 199 Average Difference: 0.178 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 177 Average Difference: -0.088 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 196 Average Difference: -0.053 +/- 0.512 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.710 -1.265 RESID 2 (A): HA 4.045 4.045 4.013 0.032 RESID 2 (A): C 179.992 179.992 178.980 1.012 RESID 2 (A): CA 55.140 55.140 55.016 0.124 RESID 2 (A): CB 18.482 18.482 18.276 0.206 RESID 2 (A): H 8.545 8.545 8.752 -0.207 RESID 3 (S): N 115.544 115.544 114.110 1.434 RESID 3 (S): HA 4.030 4.030 4.153 -0.123 RESID 3 (S): C 176.584 176.584 176.602 -0.018 RESID 3 (S): CA 60.748 60.748 61.615 -0.867 RESID 3 (S): CB 62.416 62.416 62.204 0.212 RESID 3 (S): H 8.009 8.009 8.473 -0.464 RESID 4 (N): N 123.103 123.103 119.596 3.507 RESID 4 (N): HA 4.318 4.318 4.489 -0.171 RESID 4 (N): C 176.215 176.215 177.027 -0.812 RESID 4 (N): CA 55.580 55.580 55.777 -0.197 RESID 4 (N): CB 38.154 38.154 37.887 0.267 RESID 4 (N): H 7.965 7.965 7.652 0.313 RESID 5 (A): N 122.314 122.314 122.343 -0.029 RESID 5 (A): HA 3.560 3.560 3.797 -0.237 RESID 5 (A): C 178.543 178.543 178.791 -0.248 RESID 5 (A): CA 55.774 55.774 55.242 0.532 RESID 5 (A): CB 17.638 17.638 18.148 -0.510 RESID 5 (A): H 8.721 8.721 7.486 1.235 RESID 6 (A): N 117.886 117.886 121.565 -3.679 RESID 6 (A): HA 3.784 3.784 3.994 -0.210 RESID 6 (A): C 180.378 180.378 179.517 0.861 RESID 6 (A): CA 55.240 55.240 54.996 0.244 RESID 6 (A): CB 17.890 17.890 17.953 -0.062 RESID 6 (A): H 7.891 7.891 7.389 0.502 RESID 7 (R): N 120.992 120.992 119.294 1.698 RESID 7 (R): HA 3.770 3.770 4.030 -0.260 RESID 7 (R): C 179.531 179.531 178.557 0.974 RESID 7 (R): CA 59.249 59.249 59.353 -0.104 RESID 7 (R): CB 29.546 29.546 30.328 -0.782 RESID 7 (R): H 7.503 7.503 7.607 -0.104 RESID 8 (V): N 123.707 123.707 119.610 4.097 RESID 8 (V): HA 3.285 3.285 3.815 -0.530 RESID 8 (V): C 177.740 177.740 178.089 -0.349 RESID 8 (V): CA 67.839 67.839 66.565 1.274 RESID 8 (V): CB 31.516 31.516 31.167 0.349 RESID 8 (V): H 8.176 8.176 7.835 0.341 RESID 9 (V): N 119.893 119.893 120.542 -0.649 RESID 9 (V): HA 3.286 3.286 3.600 -0.314 RESID 9 (V): C 177.535 177.535 177.899 -0.364 RESID 9 (V): CA 67.549 67.549 66.001 1.548 RESID 9 (V): CB 31.683 31.683 30.485 1.198 RESID 9 (V): H 8.329 8.329 7.879 0.450 RESID 10 (A): N 122.541 122.541 121.532 1.009 RESID 10 (A): HA 3.971 3.971 4.081 -0.110 RESID 10 (A): C 177.093 177.093 179.956 -2.863 RESID 10 (A): CA 55.448 55.448 55.484 -0.036 RESID 10 (A): CB 17.791 17.791 18.361 -0.570 RESID 10 (A): H 7.802 7.802 8.251 -0.449 RESID 11 (T): N 116.946 116.946 115.618 1.328 RESID 11 (T): HA 3.821 3.821 3.977 -0.156 RESID 11 (T): C 175.702 175.702 176.536 -0.834 RESID 11 (T): CA 66.531 66.531 67.547 -1.016 RESID 11 (T): CB 68.493 68.493 68.921 -0.428 RESID 11 (T): H 8.187 8.187 8.393 -0.206 RESID 12 (A): N 125.357 125.357 124.111 1.246 RESID 12 (A): HA 4.003 4.003 4.129 -0.126 RESID 12 (A): C 179.401 179.401 179.404 -0.003 RESID 12 (A): CA 56.083 56.083 55.346 0.737 RESID 12 (A): CB 18.855 18.855 18.267 0.588 RESID 12 (A): H 8.641 8.641 8.355 0.286 RESID 13 (K): N 117.246 117.246 117.217 0.029 RESID 13 (K): HA 3.964 3.964 4.237 -0.273 RESID 13 (K): C 180.132 180.132 178.318 1.814 RESID 13 (K): CA 58.991 58.991 59.242 -0.251 RESID 13 (K): CB 32.014 32.014 32.060 -0.047 RESID 13 (K): H 7.961 7.961 7.708 0.253 RESID 14 (D): N 122.162 122.162 119.646 2.516 RESID 14 (D): HA 4.355 4.355 4.394 -0.039 RESID 14 (D): C 179.394 179.394 178.325 1.069 RESID 14 (D): CA 57.524 57.524 56.882 0.642 RESID 14 (D): CB 39.984 39.984 40.339 -0.355 RESID 14 (D): H 7.702 7.702 7.586 0.116 RESID 15 (F): N 119.552 119.552 117.958 1.594 RESID 15 (F): HA 4.307 4.307 4.217 0.090 RESID 15 (F): C 178.383 178.383 177.861 0.522 RESID 15 (F): CA 62.313 62.313 61.499 0.814 RESID 15 (F): CB 37.340 37.340 38.849 -1.509 RESID 15 (F): H 7.970 7.970 7.517 0.453 RESID 16 (D): N 121.464 121.464 119.584 1.880 RESID 16 (D): HA 4.016 4.016 4.451 -0.435 RESID 16 (D): C 179.923 179.923 179.210 0.713 RESID 16 (D): CA 58.030 58.030 57.283 0.746 RESID 16 (D): CB 41.407 41.407 40.163 1.244 RESID 16 (D): H 8.259 8.259 7.827 0.432 RESID 17 (K): N 118.806 118.806 120.184 -1.378 RESID 17 (K): HA 4.047 4.047 4.121 -0.074 RESID 17 (K): C 178.432 178.432 177.817 0.615 RESID 17 (K): CA 59.018 59.018 58.999 0.019 RESID 17 (K): CB 32.592 32.592 32.661 -0.069 RESID 17 (K): H 7.842 7.842 7.614 0.228 RESID 18 (V): N 110.416 110.416 117.474 -7.058 RESID 18 (V): HA 4.523 4.523 4.093 0.430 RESID 18 (V): C 176.089 176.089 175.955 0.134 RESID 18 (V): CA 60.797 60.797 62.680 -1.883 RESID 18 (V): CB 31.194 31.194 32.190 -0.996 RESID 18 (V): H 7.198 7.198 7.419 -0.221 RESID 19 (G): N 109.008 109.008 108.019 0.989 RESID 19 (G): C 175.070 175.070 174.497 0.573 RESID 19 (G): CA 45.842 45.842 45.261 0.581 RESID 19 (G): H 7.731 7.731 7.623 0.108 RESID 20 (L): N 125.244 125.244 123.077 2.167 RESID 20 (L): HA 4.938 4.938 4.602 0.336 RESID 20 (L): C 177.890 177.890 176.964 0.926 RESID 20 (L): CA 52.674 52.674 53.276 -0.602 RESID 20 (L): CB 40.239 40.239 40.206 0.033 RESID 20 (L): H 8.102 8.102 8.200 -0.098 RESID 21 (G): N 108.031 108.031 109.958 -1.927 RESID 21 (G): C 176.174 176.174 175.926 0.248 RESID 21 (G): CA 47.352 47.352 47.436 -0.084 RESID 21 (G): H 8.046 8.046 8.052 -0.006 RESID 22 (I): N 121.173 121.173 121.938 -0.765 RESID 22 (I): HA 3.944 3.944 3.764 0.180 RESID 22 (I): C 176.119 176.119 177.698 -1.579 RESID 22 (I): CA 61.179 61.179 64.759 -3.580 RESID 22 (I): CB 35.934 35.934 37.822 -1.888 RESID 22 (I): H 8.395 8.395 8.123 0.272 RESID 23 (I): N 120.647 120.647 120.180 0.467 RESID 23 (I): HA 3.713 3.713 3.789 -0.076 RESID 23 (I): C 178.458 178.458 178.663 -0.205 RESID 23 (I): CA 64.266 64.266 62.458 1.808 RESID 23 (I): CB 36.272 36.272 36.160 0.112 RESID 23 (I): H 6.824 6.824 7.315 -0.491 RESID 24 (G): N 103.326 103.326 107.775 -4.449 RESID 24 (G): C 174.914 174.914 175.636 -0.722 RESID 24 (G): CA 47.998 47.998 47.049 0.949 RESID 24 (G): H 7.412 7.412 7.933 -0.521 RESID 25 (Y): N 124.188 124.188 124.106 0.082 RESID 25 (Y): HA 3.734 3.734 3.764 -0.030 RESID 25 (Y): C 176.055 176.055 177.212 -1.157 RESID 25 (Y): CA 60.962 60.962 60.758 0.204 RESID 25 (Y): CB 37.888 37.888 37.749 0.139 RESID 25 (Y): H 7.861 7.861 8.283 -0.422 RESID 26 (Y): N 117.390 117.390 117.317 0.073 RESID 26 (Y): HA 3.881 3.881 3.942 -0.061 RESID 26 (Y): C 178.653 178.653 177.933 0.720 RESID 26 (Y): CA 64.270 64.270 62.458 1.812 RESID 26 (Y): CB 37.453 37.453 38.202 -0.749 RESID 26 (Y): H 7.594 7.594 7.600 -0.006 RESID 27 (L): N 118.536 118.536 119.467 -0.931 RESID 27 (L): HA 4.277 4.277 3.778 0.499 RESID 27 (L): C 179.025 179.025 178.919 0.106 RESID 27 (L): CA 58.382 58.382 58.201 0.181 RESID 27 (L): CB 42.595 42.595 41.020 1.575 RESID 27 (L): H 8.226 8.226 7.798 0.428 RESID 28 (Q): N 119.110 119.110 117.958 1.152 RESID 28 (Q): HA 3.665 3.665 3.801 -0.136 RESID 28 (Q): C 177.406 177.406 178.302 -0.896 RESID 28 (Q): CA 60.626 60.626 59.013 1.613 RESID 28 (Q): CB 28.959 28.959 28.510 0.449 RESID 28 (Q): H 8.007 8.007 8.226 -0.219 RESID 29 (L): N 121.623 121.623 120.970 0.653 RESID 29 (L): HA 3.718 3.718 3.846 -0.128 RESID 29 (L): C 179.706 179.706 178.105 1.601 RESID 29 (L): CA 58.382 58.382 57.593 0.789 RESID 29 (L): CB 42.114 42.114 41.424 0.690 RESID 29 (L): H 7.938 7.938 7.254 0.684 RESID 30 (Y): N 120.084 120.084 120.350 -0.266 RESID 30 (Y): HA 4.132 4.132 3.861 0.271 RESID 30 (Y): C 175.611 175.611 176.983 -1.372 RESID 30 (Y): CA 58.951 58.951 59.972 -1.021 RESID 30 (Y): CB 39.302 39.302 37.819 1.483 RESID 30 (Y): H 7.974 7.974 8.041 -0.067 RESID 31 (A): N 121.802 121.802 121.275 0.527 RESID 31 (A): HA 3.343 3.343 3.566 -0.223 RESID 31 (A): C 178.911 178.911 179.292 -0.381 RESID 31 (A): CA 55.429 55.429 54.878 0.551 RESID 31 (A): CB 17.895 17.895 17.894 0.001 RESID 31 (A): H 8.504 8.504 8.186 0.318 RESID 32 (V): N 116.528 116.528 118.832 -2.304 RESID 32 (V): HA 3.249 3.249 3.408 -0.159 RESID 32 (V): C 176.963 176.963 177.909 -0.946 RESID 32 (V): CA 67.723 67.723 67.270 0.453 RESID 32 (V): CB 31.403 31.403 31.430 -0.027 RESID 32 (V): H 8.027 8.027 8.006 0.021 RESID 33 (E): N 118.609 118.609 119.574 -0.965 RESID 33 (E): HA 3.804 3.804 3.952 -0.148 RESID 33 (E): C 180.234 180.234 179.314 0.920 RESID 33 (E): CA 59.446 59.446 59.403 0.043 RESID 33 (E): CB 28.711 28.711 29.417 -0.706 RESID 33 (E): H 7.299 7.299 7.517 -0.218 RESID 34 (L): N 120.831 120.831 120.599 0.232 RESID 34 (L): HA 3.702 3.702 3.957 -0.255 RESID 34 (L): C 180.024 180.024 179.157 0.867 RESID 34 (L): CA 57.815 57.815 58.242 -0.427 RESID 34 (L): CB 42.097 42.097 41.586 0.511 RESID 34 (L): H 8.168 8.168 7.147 1.021 RESID 35 (I): N 120.733 120.733 118.512 2.221 RESID 35 (I): HA 3.589 3.589 3.595 -0.006 RESID 35 (I): C 178.501 178.501 178.868 -0.367 RESID 35 (I): CA 65.363 65.363 65.224 0.139 RESID 35 (I): CB 38.960 38.960 37.881 1.079 RESID 35 (I): H 8.064 8.064 7.417 0.647 RESID 36 (L): N 115.519 115.519 118.992 -3.473 RESID 36 (L): HA 3.958 3.958 4.007 -0.049 RESID 36 (L): C 178.244 178.244 178.216 0.028 RESID 36 (L): CA 56.069 56.069 57.357 -1.288 RESID 36 (L): CB 40.528 40.528 41.737 -1.209 RESID 36 (L): H 8.370 8.370 7.795 0.575 RESID 37 (S): N 113.976 113.976 110.804 3.172 RESID 37 (S): HA 4.197 4.197 4.251 -0.054 RESID 37 (S): C 173.934 173.934 174.871 -0.937 RESID 37 (S): CA 60.204 60.204 59.627 0.577 RESID 37 (S): CB 63.507 63.507 63.538 -0.031 RESID 37 (S): H 7.523 7.523 7.925 -0.402 RESID 38 (E): N 123.219 123.219 121.437 1.782 RESID 38 (E): HA 4.426 4.426 4.349 0.077 RESID 38 (E): C 175.767 175.767 176.079 -0.312 RESID 38 (E): CA 55.046 55.046 55.609 -0.563 RESID 38 (E): CB 30.395 30.395 30.542 -0.147 RESID 38 (E): H 7.185 7.185 7.490 -0.305 RESID 39 (E): N 126.955 126.955 126.022 0.933 RESID 39 (E): HA 3.985 3.985 4.101 -0.116 RESID 39 (E): C 176.861 176.861 175.990 0.871 RESID 39 (E): CA 58.331 58.331 58.162 0.169 RESID 39 (E): CB 30.008 30.008 30.116 -0.108 RESID 39 (E): H 8.632 8.632 8.661 -0.029 RESID 40 (D): N 119.763 119.763 119.767 -0.004 RESID 40 (D): HA 4.616 4.616 4.704 -0.088 RESID 40 (D): C 174.989 174.989 175.413 -0.424 RESID 40 (D): CA 53.281 53.281 54.233 -0.952 RESID 40 (D): CB 39.814 39.814 40.797 -0.983 RESID 40 (D): H 8.560 8.560 8.140 0.420 RESID 41 (R): N 119.595 119.595 123.196 -3.601 RESID 41 (R): HA 4.390 4.390 4.590 -0.200 RESID 41 (R): C 175.553 175.553 175.231 0.322 RESID 41 (R): CA 54.707 54.707 55.250 -0.543 RESID 41 (R): CB 31.865 31.865 33.491 -1.626 RESID 41 (R): H 7.443 7.443 8.413 -0.970 RESID 42 (S): N 119.463 119.463 118.909 0.554 RESID 42 (S): HA 4.381 4.381 4.529 -0.148 RESID 42 (S): C 175.361 175.361 175.365 -0.004 RESID 42 (S): CA 57.137 57.137 57.056 0.081 RESID 42 (S): CB 65.166 65.166 65.374 -0.208 RESID 42 (S): H 8.556 8.556 8.442 0.114 RESID 43 (Q): N 122.535 122.535 122.617 -0.082 RESID 43 (Q): HA 4.018 4.018 3.932 0.086 RESID 43 (Q): C 178.768 178.768 177.934 0.834 RESID 43 (Q): CA 59.073 59.073 60.065 -0.992 RESID 43 (Q): CB 27.871 27.871 28.579 -0.708 RESID 43 (Q): H 9.087 9.087 9.020 0.067 RESID 44 (E): N 120.308 120.308 118.829 1.479 RESID 44 (E): HA 3.982 3.982 4.038 -0.056 RESID 44 (E): C 179.737 179.737 178.809 0.928 RESID 44 (E): CA 60.142 60.142 59.041 1.101 RESID 44 (E): CB 28.801 28.801 29.188 -0.387 RESID 44 (E): H 8.958 8.958 8.701 0.257 RESID 45 (M): N 120.968 120.968 120.271 0.697 RESID 45 (M): HA 4.432 4.432 4.146 0.286 RESID 45 (M): C 178.153 178.153 178.144 0.009 RESID 45 (M): CA 57.117 57.117 59.111 -1.994 RESID 45 (M): CB 32.517 32.517 33.019 -0.502 RESID 45 (M): H 7.740 7.740 8.036 -0.296 RESID 46 (T): N 120.159 120.159 116.358 3.801 RESID 46 (T): HA 3.620 3.620 3.847 -0.227 RESID 46 (T): C 176.389 176.389 176.328 0.061 RESID 46 (T): CA 67.416 67.416 66.937 0.479 RESID 46 (T): CB 68.208 68.208 68.686 -0.478 RESID 46 (T): H 8.190 8.190 8.624 -0.434 RESID 47 (A): N 124.729 124.729 123.944 0.785 RESID 47 (A): HA 4.060 4.060 4.164 -0.104 RESID 47 (A): C 179.554 179.554 179.262 0.292 RESID 47 (A): CA 55.195 55.195 54.884 0.311 RESID 47 (A): CB 17.654 17.654 18.226 -0.572 RESID 47 (A): H 8.292 8.292 7.995 0.297 RESID 48 (L): N 122.244 122.244 120.980 1.264 RESID 48 (L): HA 4.195 4.195 4.064 0.131 RESID 48 (L): C 178.022 178.022 178.564 -0.542 RESID 48 (L): CA 57.695 57.695 57.532 0.163 RESID 48 (L): CB 41.236 41.236 41.648 -0.412 RESID 48 (L): H 7.723 7.723 7.712 0.011 RESID 49 (A): N 120.883 120.883 120.501 0.382 RESID 49 (A): HA 3.854 3.854 3.909 -0.055 RESID 49 (A): C 178.770 178.770 179.456 -0.686 RESID 49 (A): CA 55.836 55.836 55.125 0.711 RESID 49 (A): CB 17.137 17.137 18.339 -1.202 RESID 49 (A): H 8.210 8.210 7.955 0.255 RESID 50 (T): N 113.676 113.676 115.279 -1.603 RESID 50 (T): HA 3.765 3.765 3.850 -0.085 RESID 50 (T): C 175.836 175.836 176.283 -0.447 RESID 50 (T): CA 66.975 66.975 67.755 -0.780 RESID 50 (T): CB 68.976 68.976 68.706 0.270 RESID 50 (T): H 7.891 7.891 7.748 0.143 RESID 51 (E): N 123.445 123.445 122.292 1.153 RESID 51 (E): HA 4.221 4.221 4.019 0.202 RESID 51 (E): C 179.906 179.906 178.792 1.114 RESID 51 (E): CA 59.436 59.436 59.296 0.140 RESID 51 (E): CB 29.498 29.498 29.656 -0.158 RESID 51 (E): H 7.877 7.877 7.990 -0.113 RESID 52 (L): N 121.629 121.629 118.673 2.956 RESID 52 (L): HA 3.907 3.907 4.065 -0.158 RESID 52 (L): C 178.993 178.993 178.999 -0.006 RESID 52 (L): CA 57.840 57.840 57.610 0.230 RESID 52 (L): CB 42.076 42.076 41.736 0.340 RESID 52 (L): H 8.670 8.670 7.400 1.270 RESID 53 (L): N 119.996 119.996 119.531 0.465 RESID 53 (L): HA 3.949 3.949 3.820 0.129 RESID 53 (L): C 179.950 179.950 179.071 0.879 RESID 53 (L): CA 58.480 58.480 57.922 0.558 RESID 53 (L): CB 41.341 41.341 41.017 0.323 RESID 53 (L): H 8.336 8.336 7.237 1.099 RESID 54 (D): N 120.632 120.632 119.130 1.502 RESID 54 (D): HA 4.409 4.409 4.442 -0.033 RESID 54 (D): C 179.383 179.383 179.079 0.304 RESID 54 (D): CA 57.510 57.510 57.379 0.131 RESID 54 (D): CB 40.275 40.275 40.084 0.191 RESID 54 (D): H 7.884 7.884 7.747 0.137 RESID 55 (T): N 121.006 121.006 117.699 3.307 RESID 55 (T): HA 3.923 3.923 4.044 -0.121 RESID 55 (T): C 177.066 177.066 176.884 0.182 RESID 55 (T): CA 67.018 67.018 67.316 -0.298 RESID 55 (T): CB 68.725 68.725 68.897 -0.172 RESID 55 (T): H 8.279 8.279 7.452 0.827 RESID 56 (I): N 125.465 125.465 122.844 2.621 RESID 56 (I): HA 3.748 3.748 3.843 -0.095 RESID 56 (I): C 177.879 177.879 178.144 -0.265 RESID 56 (I): CA 65.765 65.765 66.530 -0.765 RESID 56 (I): CB 38.646 38.646 37.875 0.771 RESID 56 (I): H 8.872 8.872 8.526 0.346 RESID 57 (E): N 119.951 119.951 119.696 0.255 RESID 57 (E): HA 4.034 4.034 3.984 0.050 RESID 57 (E): C 179.357 179.357 179.113 0.244 RESID 57 (E): CA 59.241 59.241 59.822 -0.581 RESID 57 (E): CB 29.226 29.226 29.422 -0.196 RESID 57 (E): H 8.024 8.024 8.421 -0.397 RESID 58 (A): N 122.402 122.402 122.725 -0.323 RESID 58 (A): HA 4.044 4.044 4.175 -0.131 RESID 58 (A): C 180.049 180.049 179.574 0.475 RESID 58 (A): CA 55.167 55.167 54.992 0.175 RESID 58 (A): CB 17.836 17.836 18.409 -0.573 RESID 58 (A): H 8.026 8.026 8.241 -0.215 RESID 59 (F): N 122.034 122.034 120.685 1.349 RESID 59 (F): HA 4.165 4.165 4.186 -0.021 RESID 59 (F): C 177.169 177.169 177.324 -0.155 RESID 59 (F): CA 61.373 61.373 61.492 -0.119 RESID 59 (F): CB 39.384 39.384 39.617 -0.233 RESID 59 (F): H 8.243 8.243 8.931 -0.688 RESID 60 (K): N 117.415 117.415 119.434 -2.019 RESID 60 (K): HA 3.490 3.490 3.706 -0.216 RESID 60 (K): C 179.705 179.705 178.428 1.277 RESID 60 (K): CA 60.051 60.051 59.380 0.671 RESID 60 (K): CB 32.376 32.376 32.508 -0.132 RESID 60 (K): H 7.978 7.978 8.731 -0.753 RESID 61 (K): N 119.540 119.540 118.629 0.911 RESID 61 (K): HA 3.942 3.942 3.998 -0.056 RESID 61 (K): C 178.728 178.728 178.687 0.041 RESID 61 (K): CA 58.878 58.878 59.320 -0.442 RESID 61 (K): CB 32.626 32.626 32.325 0.301 RESID 61 (K): H 7.853 7.853 8.044 -0.191 RESID 62 (E): N 121.166 121.166 116.386 4.780 RESID 62 (E): HA 3.933 3.933 4.053 -0.120 RESID 62 (E): C 178.405 178.405 177.214 1.191 RESID 62 (E): CA 58.655 58.655 58.502 0.153 RESID 62 (E): CB 29.439 29.439 29.718 -0.279 RESID 62 (E): H 7.956 7.956 7.799 0.157 RESID 63 (I): N 117.896 117.896 116.662 1.234 RESID 63 (I): HA 3.707 3.707 4.173 -0.466 RESID 63 (I): C 177.438 177.438 176.724 0.714 RESID 63 (I): CA 61.473 61.473 60.318 1.155 RESID 63 (I): CB 36.546 36.546 38.703 -2.157 RESID 63 (I): H 7.652 7.652 7.345 0.307 RESID 64 (G): N 108.028 108.028 109.870 -1.842 RESID 64 (G): C 175.261 175.261 175.074 0.187 RESID 64 (G): CA 45.891 45.891 46.954 -1.063 RESID 64 (G): H 7.654 7.654 8.185 -0.531 RESID 65 (G): N 108.488 108.488 106.489 1.999 RESID 65 (G): C 174.844 174.844 174.915 -0.071 RESID 65 (G): CA 45.608 45.608 45.431 0.177 RESID 65 (G): H 7.817 7.817 8.364 -0.547 RESID 66 (E): N 121.078 121.078 121.088 -0.010 RESID 66 (E): HA 4.167 4.167 4.238 -0.071 RESID 66 (E): C 177.218 177.218 178.114 -0.896 RESID 66 (E): CA 57.075 57.075 57.141 -0.066 RESID 66 (E): CB 30.015 30.015 29.768 0.247 RESID 66 (E): H 8.195 8.195 8.222 -0.027 RESID 67 (S): N 116.370 116.370 115.531 0.839 RESID 67 (S): HA 4.187 4.187 4.240 -0.053 RESID 67 (S): C 174.670 174.670 176.328 -1.658 RESID 67 (S): CA 58.875 58.875 61.820 -2.945 RESID 67 (S): CB 63.783 63.783 63.028 0.755 RESID 67 (S): H 8.205 8.205 8.625 -0.420 RESID 68 (E): N 122.388 122.388 120.302 2.086 RESID 68 (E): HA 4.173 4.173 4.098 0.075 RESID 68 (E): C 176.364 176.364 178.078 -1.714 RESID 68 (E): CA 56.734 56.734 59.068 -2.334 RESID 68 (E): CB 29.986 29.986 29.074 0.912 RESID 68 (E): H 8.170 8.170 8.639 -0.469 RESID 69 (A): N 124.265 124.265 121.703 2.562 RESID 69 (A): HA 4.212 4.212 4.210 0.002 RESID 69 (A): C 178.042 178.042 179.019 -0.977 RESID 69 (A): CA 52.468 52.468 54.886 -2.418 RESID 69 (A): CB 19.411 19.411 18.261 1.150 RESID 69 (A): H 7.931 7.931 7.506 0.425 RESID 70 (E): N 121.086 121.086 117.461 3.625 RESID 70 (E): HA 4.110 4.110 3.982 0.128 RESID 70 (E): C 180.047 180.047 178.414 1.633 RESID 70 (E): CA 57.325 57.325 58.792 -1.467 RESID 70 (E): CB 29.969 29.969 29.482 0.487 RESID 70 (E): H 8.447 8.447 7.818 0.629 RESID 71 (D): N 120.210 120.210 118.568 1.642 RESID 71 (D): HA 4.545 4.545 4.533 0.012 RESID 71 (D): C 176.385 176.385 176.924 -0.539 RESID 71 (D): CA 54.149 54.149 56.359 -2.210 RESID 71 (D): CB 40.756 40.756 41.642 -0.886 RESID 71 (D): H 8.308 8.308 7.571 0.737 RESID 72 (S): N 116.137 116.137 112.829 3.308 RESID 72 (S): HA 4.259 4.259 4.597 -0.338 RESID 72 (S): C 174.578 174.578 173.321 1.257 RESID 72 (S): CA 58.851 58.851 57.893 0.958 RESID 72 (S): CB 63.870 63.870 63.547 0.323 RESID 72 (S): H 7.954 7.954 8.035 -0.081 RESID 73 (D): N 122.500 122.500 125.247 -2.747 RESID 73 (D): HA 4.534 4.534 4.813 -0.279 RESID 73 (D): C 176.903 176.903 176.181 0.722 RESID 73 (D): CA 54.442 54.442 53.747 0.695 RESID 73 (D): CB 41.253 41.253 40.335 0.918 RESID 73 (D): H 8.384 8.384 8.549 -0.165 RESID 74 (K): N 123.374 123.374 120.304 3.070 RESID 74 (K): HA 4.099 4.099 4.374 -0.275 RESID 74 (K): C 177.606 177.606 178.481 -0.875 RESID 74 (K): CA 57.527 57.527 58.320 -0.793 RESID 74 (K): CB 32.115 32.115 33.413 -1.298 RESID 74 (K): H 8.338 8.338 7.678 0.660 RESID 75 (S): N 116.404 116.404 115.563 0.841 RESID 75 (S): HA 4.190 4.190 4.259 -0.069 RESID 75 (S): C 176.030 176.030 176.622 -0.592 RESID 75 (S): CA 60.560 60.560 61.029 -0.469 RESID 75 (S): CB 62.971 62.971 63.136 -0.165 RESID 75 (S): H 8.409 8.409 8.323 0.086 RESID 76 (L): N 123.753 123.753 122.480 1.273 RESID 76 (L): HA 4.121 4.121 4.087 0.034 RESID 76 (L): C 178.263 178.263 177.446 0.817 RESID 76 (L): CA 56.665 56.665 57.205 -0.540 RESID 76 (L): CB 41.538 41.538 41.853 -0.315 RESID 76 (L): H 8.068 8.068 7.910 0.158 RESID 77 (H): N 120.235 120.235 117.453 2.782 RESID 77 (H): HA 4.372 4.372 4.157 0.215 RESID 77 (H): C 177.974 177.974 176.796 1.178 RESID 77 (H): CA 58.504 58.504 59.666 -1.162 RESID 77 (H): CB 30.124 30.124 29.429 0.695 RESID 77 (H): H 7.955 7.955 8.036 -0.081 RESID 78 (V): N 121.721 121.721 120.202 1.519 RESID 78 (V): HA 3.612 3.612 3.653 -0.041 RESID 78 (V): C 177.688 177.688 177.737 -0.049 RESID 78 (V): CA 65.817 65.817 65.862 -0.045 RESID 78 (V): CB 31.729 31.729 31.363 0.366 RESID 78 (V): H 7.953 7.953 7.453 0.500 RESID 79 (M): N 119.138 119.138 118.762 0.376 RESID 79 (M): HA 3.879 3.879 3.968 -0.089 RESID 79 (M): C 180.609 180.609 177.874 2.735 RESID 79 (M): CA 59.210 59.210 59.291 -0.081 RESID 79 (M): CB 34.157 34.157 32.211 1.946 RESID 79 (M): H 8.132 8.132 7.755 0.377 RESID 80 (N): N 117.000 117.000 116.859 0.141 RESID 80 (N): HA 4.161 4.161 4.529 -0.368 RESID 80 (N): C 178.212 178.212 176.924 1.288 RESID 80 (N): CA 56.827 56.827 56.514 0.313 RESID 80 (N): CB 38.920 38.920 37.767 1.153 RESID 80 (N): H 8.195 8.195 8.401 -0.206 RESID 81 (T): N 116.021 116.021 117.206 -1.185 RESID 81 (T): HA 3.975 3.975 3.988 -0.013 RESID 81 (T): C 175.237 175.237 176.450 -1.213 RESID 81 (T): CA 66.507 66.507 67.193 -0.686 RESID 81 (T): CB 68.813 68.813 68.472 0.341 RESID 81 (T): H 7.952 7.952 7.747 0.205 RESID 82 (L): N 119.041 119.041 119.918 -0.877 RESID 82 (L): HA 4.040 4.040 4.102 -0.062 RESID 82 (L): C 177.541 177.541 178.066 -0.525 RESID 82 (L): CA 56.468 56.468 57.631 -1.163 RESID 82 (L): CB 42.247 42.247 41.837 0.411 RESID 82 (L): H 7.655 7.655 7.535 0.120 RESID 83 (I): N 118.063 118.063 115.393 2.670 RESID 83 (I): HA 3.805 3.805 3.922 -0.117 RESID 83 (I): C 176.681 176.681 178.259 -1.578 RESID 83 (I): CA 63.188 63.188 63.610 -0.422 RESID 83 (I): CB 37.939 37.939 38.467 -0.528 RESID 83 (I): H 7.455 7.455 7.153 0.302 RESID 84 (H): N 116.118 116.118 116.445 -0.327 RESID 84 (H): HA 4.568 4.568 4.426 0.142 RESID 84 (H): C 175.568 175.568 175.544 0.024 RESID 84 (H): CA 58.425 58.425 59.195 -0.770 RESID 84 (H): CB 31.801 31.801 30.768 1.033 RESID 84 (H): H 7.168 7.168 8.749 -1.581 RESID 85 (D): N 122.411 122.411 119.543 2.868 RESID 85 (D): HA 4.546 4.546 4.763 -0.217 RESID 85 (D): C 175.527 175.527 176.484 -0.957 RESID 85 (D): CA 53.215 53.215 53.133 0.082 RESID 85 (D): CB 40.936 40.936 40.790 0.146 RESID 85 (D): H 8.576 8.576 8.066 0.510 RESID 86 (Q): N 122.561 122.561 126.717 -4.156 RESID 86 (Q): HA 4.077 4.077 4.203 -0.126 RESID 86 (Q): C 178.518 178.518 177.865 0.653 RESID 86 (Q): CA 57.816 57.816 58.730 -0.914 RESID 86 (Q): CB 29.165 29.165 28.912 0.253 RESID 86 (Q): H 8.715 8.715 8.510 0.205 RESID 87 (E): N 121.616 121.616 120.244 1.372 RESID 87 (E): HA 4.042 4.042 3.656 0.386 RESID 87 (E): C 178.154 178.154 178.105 0.049 RESID 87 (E): CA 59.051 59.051 59.632 -0.581 RESID 87 (E): CB 29.231 29.231 29.075 0.156 RESID 87 (E): H 8.073 8.073 7.882 0.191 RESID 88 (K): N 119.006 119.006 119.260 -0.254 RESID 88 (K): HA 3.754 3.754 4.045 -0.291 RESID 88 (K): C 177.129 177.129 178.633 -1.504 RESID 88 (K): CA 59.721 59.721 59.166 0.555 RESID 88 (K): CB 32.253 32.253 32.234 0.019 RESID 88 (K): H 7.525 7.525 8.339 -0.814 RESID 89 (A): N 121.945 121.945 121.552 0.393 RESID 89 (A): HA 3.734 3.734 4.060 -0.326 RESID 89 (A): C 177.545 177.545 179.012 -1.467 RESID 89 (A): CA 55.977 55.977 55.170 0.807 RESID 89 (A): CB 18.763 18.763 18.035 0.728 RESID 89 (A): H 8.472 8.472 8.019 0.453 RESID 90 (K): N 117.743 117.743 119.052 -1.309 RESID 90 (K): HA 4.015 4.015 2.758 1.257 RESID 90 (K): C 177.667 177.667 178.450 -0.783 RESID 90 (K): CA 58.703 58.703 58.770 -0.067 RESID 90 (K): CB 32.779 32.779 31.427 1.352 RESID 90 (K): H 6.684 6.684 7.629 -0.945 RESID 91 (I): N 117.216 117.216 118.862 -1.646 RESID 91 (I): HA 3.414 3.414 3.591 -0.177 RESID 91 (I): C 178.422 178.422 177.854 0.568 RESID 91 (I): CA 64.094 64.094 65.099 -1.005 RESID 91 (I): CB 37.481 37.481 37.780 -0.299 RESID 91 (I): H 7.196 7.196 7.342 -0.146 RESID 92 (Y): N 122.201 122.201 121.123 1.078 RESID 92 (Y): HA 4.047 4.047 4.127 -0.080 RESID 92 (Y): C 177.726 177.726 177.343 0.383 RESID 92 (Y): CA 61.771 61.771 61.379 0.392 RESID 92 (Y): CB 39.295 39.295 38.277 1.018 RESID 92 (Y): H 8.466 8.466 7.616 0.850 RESID 93 (M): N 117.420 117.420 119.720 -2.300 RESID 93 (M): HA 3.896 3.896 3.864 0.032 RESID 93 (M): C 180.221 180.221 177.801 2.420 RESID 93 (M): CA 57.586 57.586 58.204 -0.618 RESID 93 (M): CB 30.854 30.854 32.236 -1.382 RESID 93 (M): H 8.269 8.269 8.717 -0.448 RESID 94 (L): N 125.183 125.183 120.200 4.983 RESID 94 (L): HA 3.826 3.826 3.875 -0.049 RESID 94 (L): C 177.787 177.787 178.162 -0.375 RESID 94 (L): CA 58.729 58.729 58.446 0.284 RESID 94 (L): CB 42.188 42.188 41.559 0.629 RESID 94 (L): H 8.733 8.733 8.480 0.253 RESID 95 (N): N 121.517 121.517 118.503 3.014 RESID 95 (N): HA 4.184 4.184 4.303 -0.119 RESID 95 (N): C 178.481 178.481 177.742 0.739 RESID 95 (N): CA 56.312 56.312 56.391 -0.079 RESID 95 (N): H 8.951 8.951 8.198 0.753 RESID 96 (F): N 122.778 122.778 121.630 1.148 RESID 96 (F): HA 4.341 4.341 4.229 0.112 RESID 96 (F): C 177.925 177.925 177.286 0.639 RESID 96 (F): CA 62.427 62.427 61.803 0.624 RESID 96 (F): H 8.454 8.454 8.430 0.024 RESID 97 (T): N 117.115 117.115 116.977 0.138 RESID 97 (T): HA 3.369 3.369 3.773 -0.404 RESID 97 (T): C 176.185 176.185 176.439 -0.254 RESID 97 (T): CA 68.090 68.090 67.490 0.600 RESID 97 (T): CB 68.087 68.087 68.576 -0.489 RESID 97 (T): H 8.209 8.209 8.736 -0.527 RESID 98 (M): N 119.373 119.373 120.096 -0.723 RESID 98 (M): HA 4.360 4.360 4.438 -0.078 RESID 98 (M): C 177.887 177.887 178.482 -0.595 RESID 98 (M): CA 58.143 58.143 57.151 0.992 RESID 98 (M): CB 31.948 31.948 31.673 0.275 RESID 98 (M): H 8.958 8.958 8.730 0.228 RESID 99 (S): N 114.517 114.517 116.794 -2.277 RESID 99 (S): HA 4.043 4.043 4.092 -0.049 RESID 99 (S): C 176.195 176.195 176.761 -0.566 RESID 99 (S): CA 62.481 62.481 61.164 1.317 RESID 99 (S): CB 62.692 62.692 62.940 -0.248 RESID 99 (S): H 7.708 7.708 8.284 -0.576 RESID 100 (L): N 125.126 125.126 123.645 1.481 RESID 100 (L): HA 3.913 3.913 3.988 -0.075 RESID 100 (L): C 177.327 177.327 178.087 -0.760 RESID 100 (L): CA 58.005 58.005 57.397 0.608 RESID 100 (L): CB 41.841 41.841 41.585 0.256 RESID 100 (L): H 7.277 7.277 7.654 -0.377 RESID 101 (Y): N 120.940 120.940 119.583 1.357 RESID 101 (Y): HA 4.143 4.143 4.189 -0.046 RESID 101 (Y): C 176.784 176.784 177.532 -0.748 RESID 101 (Y): CA 61.543 61.543 60.660 0.883 RESID 101 (Y): CB 40.909 40.909 38.346 2.563 RESID 101 (Y): H 8.858 8.858 8.704 0.154 RESID 102 (N): N 119.067 119.067 117.348 1.719 RESID 102 (N): HA 4.116 4.116 4.132 -0.016 RESID 102 (N): C 178.713 178.713 177.355 1.358 RESID 102 (N): CA 55.734 55.734 56.865 -1.131 RESID 102 (N): H 8.700 8.700 8.821 -0.121 RESID 103 (E): N 119.558 119.558 120.153 -0.595 RESID 103 (E): HA 3.944 3.944 3.945 -0.001 RESID 103 (E): C 179.012 179.012 179.026 -0.014 RESID 103 (E): CA 59.506 59.506 59.481 0.025 RESID 103 (E): CB 29.349 29.349 29.549 -0.199 RESID 103 (E): H 7.599 7.599 7.920 -0.321 RESID 104 (K): N 120.218 120.218 118.651 1.567 RESID 104 (K): HA 4.051 4.051 4.059 -0.008 RESID 104 (K): C 178.477 178.477 178.833 -0.356 RESID 104 (K): CA 56.534 56.534 57.959 -1.425 RESID 104 (K): CB 29.108 29.108 32.091 -2.983 RESID 104 (K): H 8.311 8.311 7.556 0.755 RESID 105 (L): N 122.110 122.110 119.798 2.312 RESID 105 (L): HA 3.774 3.774 3.833 -0.059 RESID 105 (L): C 180.224 180.224 178.609 1.615 RESID 105 (L): CA 58.148 58.148 57.839 0.309 RESID 105 (L): CB 42.394 42.394 41.253 1.141 RESID 105 (L): H 8.604 8.604 8.050 0.554 RESID 106 (K): N 119.031 119.031 119.445 -0.414 RESID 106 (K): HA 4.035 4.035 3.885 0.150 RESID 106 (K): C 178.496 178.496 179.240 -0.744 RESID 106 (K): CA 59.820 59.820 59.646 0.174 RESID 106 (K): CB 31.956 31.956 32.163 -0.207 RESID 106 (K): H 7.339 7.339 7.742 -0.403 RESID 107 (Q): N 121.417 121.417 118.021 3.396 RESID 107 (Q): HA 3.744 3.744 3.846 -0.102 RESID 107 (Q): C 178.103 178.103 178.310 -0.207 RESID 107 (Q): CA 58.582 58.582 58.395 0.187 RESID 107 (Q): CB 26.969 26.969 27.936 -0.967 RESID 107 (Q): H 7.590 7.590 7.617 -0.027 RESID 108 (L): N 120.629 120.629 118.801 1.828 RESID 108 (L): HA 3.806 3.806 4.493 -0.687 RESID 108 (L): C 178.978 178.978 178.279 0.699 RESID 108 (L): CA 58.306 58.306 57.498 0.808 RESID 108 (L): CB 42.112 42.112 41.793 0.319 RESID 108 (L): H 8.450 8.450 7.444 1.006 RESID 109 (K): N 119.584 119.584 117.528 2.056 RESID 109 (K): HA 4.166 4.166 4.090 0.076 RESID 109 (K): C 177.859 177.859 177.129 0.730 RESID 109 (K): CA 58.746 58.746 58.745 0.001 RESID 109 (K): CB 32.637 32.637 32.745 -0.108 RESID 109 (K): H 7.295 7.295 7.839 -0.544 RESID 110 (D): N 116.950 116.950 113.307 3.643 RESID 110 (D): HA 4.604 4.604 4.983 -0.379 RESID 110 (D): C 177.157 177.157 175.013 2.144 RESID 110 (D): CA 55.768 55.768 54.322 1.446 RESID 110 (D): CB 42.724 42.724 43.489 -0.765 RESID 110 (D): H 7.807 7.807 7.741 0.066 RESID 111 (G): N 114.046 114.046 110.125 3.921 RESID 111 (G): CA 41.845 41.845 44.233 -2.388 RESID 111 (G): H 8.554 8.554 7.439 1.115 RESID 112 (P): HA 4.552 4.552 4.041 0.511 RESID 112 (P): C 174.967 174.967 175.834 -0.867 RESID 112 (P): CA 61.222 61.222 62.695 -1.473 RESID 112 (P): CB 35.056 35.056 32.250 2.806 RESID 113 (W): N 123.139 123.139 123.521 -0.382 RESID 113 (W): HA 4.650 4.650 4.877 -0.227 RESID 113 (W): C 174.604 174.604 175.427 -0.823 RESID 113 (W): CA 58.154 58.154 56.655 1.499 RESID 113 (W): CB 27.048 27.048 31.281 -4.233 RESID 113 (W): H 8.671 8.671 8.570 0.101 RESID 114 (D): N 121.440 121.440 119.530 1.910 RESID 114 (D): HA 4.930 4.930 4.815 0.115 RESID 114 (D): C 176.979 176.979 176.250 0.729 RESID 114 (D): CA 52.223 52.223 52.603 -0.381 RESID 114 (D): CB 43.192 43.192 42.307 0.885 RESID 114 (D): H 6.950 6.950 8.164 -1.214 RESID 115 (V): N 118.386 118.386 120.045 -1.659 RESID 115 (V): HA 3.825 3.825 3.745 0.080 RESID 115 (V): C 177.760 177.760 178.064 -0.304 RESID 115 (V): CA 65.611 65.611 66.201 -0.590 RESID 115 (V): CB 31.657 31.657 32.048 -0.391 RESID 115 (V): H 8.181 8.181 8.456 -0.275 RESID 116 (M): N 120.354 120.354 119.169 1.185 RESID 116 (M): HA 4.284 4.284 4.169 0.115 RESID 116 (M): C 179.336 179.336 178.402 0.934 RESID 116 (M): CA 57.392 57.392 58.762 -1.370 RESID 116 (M): CB 30.450 30.450 32.245 -1.795 RESID 116 (M): H 7.661 7.661 7.974 -0.313 RESID 117 (L): N 125.774 125.774 120.178 5.596 RESID 117 (L): HA 4.129 4.129 3.986 0.143 RESID 117 (L): C 178.399 178.399 177.845 0.554 RESID 117 (L): CA 58.353 58.353 58.538 -0.185 RESID 117 (L): CB 40.392 40.392 41.583 -1.191 RESID 117 (L): H 8.179 8.179 9.167 -0.988 RESID 118 (K): N 118.471 118.471 119.033 -0.562 RESID 118 (K): HA 3.824 3.824 4.004 -0.180 RESID 118 (K): C 178.259 178.259 179.206 -0.947 RESID 118 (K): CA 60.497 60.497 59.897 0.600 RESID 118 (K): CB 32.355 32.355 32.162 0.193 RESID 118 (K): H 7.359 7.359 7.424 -0.065 RESID 119 (R): N 117.838 117.838 118.695 -0.857 RESID 119 (R): HA 4.158 4.158 4.290 -0.132 RESID 119 (R): C 180.132 180.132 179.205 0.927 RESID 119 (R): CA 59.535 59.535 59.436 0.099 RESID 119 (R): CB 29.994 29.994 30.302 -0.308 RESID 119 (R): H 8.316 8.316 7.947 0.369 RESID 120 (S): N 117.258 117.258 116.493 0.765 RESID 120 (S): HA 4.374 4.374 4.276 0.098 RESID 120 (S): C 176.034 176.034 176.412 -0.378 RESID 120 (S): CA 62.728 62.728 61.874 0.854 RESID 120 (S): CB 63.050 63.050 62.816 0.234 RESID 120 (S): H 8.598 8.598 8.089 0.509 RESID 121 (L): N 125.307 125.307 122.079 3.228 RESID 121 (L): HA 4.192 4.192 4.167 0.025 RESID 121 (L): C 179.621 179.621 178.985 0.636 RESID 121 (L): CA 58.894 58.894 58.003 0.891 RESID 121 (L): CB 41.188 41.188 41.587 -0.399 RESID 121 (L): H 8.250 8.250 8.241 0.009 RESID 122 (W): N 120.444 120.444 119.761 0.683 RESID 122 (W): HA 4.368 4.368 4.358 0.010 RESID 122 (W): C 176.943 176.943 178.593 -1.650 RESID 122 (W): CA 61.452 61.452 61.445 0.007 RESID 122 (W): CB 29.823 29.823 29.247 0.576 RESID 122 (W): H 7.873 7.873 7.724 0.149 RESID 123 (C): N 120.188 120.188 119.585 0.603 RESID 123 (C): HA 4.264 4.264 4.282 -0.018 RESID 123 (C): C 176.875 176.875 177.067 -0.192 RESID 123 (C): CA 60.573 60.573 62.117 -1.544 RESID 123 (C): CB 25.642 25.642 26.819 -1.177 RESID 123 (C): H 8.271 8.271 8.081 0.190 RESID 124 (C): N 116.760 116.760 119.366 -2.606 RESID 124 (C): HA 3.880 3.880 4.014 -0.134 RESID 124 (C): C 175.810 175.810 177.023 -1.213 RESID 124 (C): CA 65.646 65.646 64.498 1.148 RESID 124 (C): CB 28.069 28.069 27.737 0.332 RESID 124 (C): H 8.208 8.208 7.898 0.310 RESID 125 (I): N 121.167 121.167 120.812 0.355 RESID 125 (I): HA 3.580 3.580 3.753 -0.173 RESID 125 (I): C 179.302 179.302 177.698 1.604 RESID 125 (I): CA 67.663 67.663 65.919 1.744 RESID 125 (I): CB 37.988 37.988 37.473 0.515 RESID 125 (I): H 8.073 8.073 8.288 -0.215 RESID 126 (D): N 124.812 124.812 120.344 4.468 RESID 126 (D): HA 4.622 4.622 4.535 0.087 RESID 126 (D): C 178.091 178.091 179.050 -0.959 RESID 126 (D): CA 58.885 58.885 57.283 1.602 RESID 126 (D): CB 40.408 40.408 40.412 -0.004 RESID 126 (D): H 8.778 8.778 7.807 0.971 RESID 127 (L): N 122.531 122.531 119.979 2.552 RESID 127 (L): HA 3.841 3.841 3.827 0.014 RESID 127 (L): C 179.582 179.582 178.948 0.634 RESID 127 (L): CA 58.632 58.632 57.798 0.834 RESID 127 (L): CB 42.680 42.680 41.564 1.116 RESID 127 (L): H 8.888 8.888 7.363 1.525 RESID 128 (I): N 121.311 121.311 118.823 2.488 RESID 128 (I): HA 3.938 3.938 3.684 0.254 RESID 128 (I): C 176.725 176.725 178.258 -1.533 RESID 128 (I): CA 60.922 60.922 64.965 -4.043 RESID 128 (I): CB 38.971 38.971 37.271 1.700 RESID 128 (I): H 7.469 7.469 7.881 -0.412 RESID 129 (N): N 122.727 122.727 118.296 4.431 RESID 129 (N): HA 4.582 4.582 4.395 0.187 RESID 129 (N): C 177.132 177.132 177.309 -0.177 RESID 129 (N): CA 52.982 52.982 56.586 -3.604 RESID 129 (N): CB 38.792 38.792 38.299 0.493 RESID 129 (N): H 8.173 8.173 8.282 -0.109 RESID 130 (I): N 120.527 120.527 122.456 -1.929 RESID 130 (I): HA 4.305 4.305 2.513 1.792 RESID 130 (I): C 175.796 175.796 177.165 -1.369 RESID 130 (I): CA 61.246 61.246 62.580 -1.333 RESID 130 (I): CB 38.797 38.797 36.608 2.189 RESID 130 (I): H 8.096 8.096 7.318 0.778 RESID 131 (D): N 122.165 122.165 121.518 0.647 RESID 131 (D): HA 4.416 4.416 3.934 0.482 RESID 131 (D): C 176.750 176.750 178.369 -1.619 RESID 131 (D): CA 55.955 55.955 57.997 -2.042 RESID 131 (D): CB 41.117 41.117 40.629 0.488 RESID 131 (D): H 8.157 8.157 7.729 0.428 RESID 132 (K): N 119.537 119.537 117.785 1.752 RESID 132 (K): HA 4.373 4.373 3.960 0.413 RESID 132 (K): C 176.405 176.405 178.047 -1.642 RESID 132 (K): CA 55.699 55.699 59.160 -3.461 RESID 132 (K): CB 32.822 32.822 32.192 0.630 RESID 132 (K): H 8.023 8.023 7.557 0.466 RESID 133 (L): N 120.242 120.242 119.818 0.424 RESID 133 (L): HA 4.158 4.158 4.275 -0.117 RESID 133 (L): C 178.449 178.449 179.758 -1.309 RESID 133 (L): CA 57.538 57.538 57.895 -0.357 RESID 133 (L): CB 41.572 41.572 42.813 -1.241 RESID 133 (L): H 8.024 8.024 7.574 0.450 RESID 134 (Q): N 117.985 117.985 117.730 0.255 RESID 134 (Q): HA 4.018 4.018 3.844 0.174 RESID 134 (Q): C 179.500 179.500 176.881 2.619 RESID 134 (Q): CA 58.175 58.175 57.846 0.329 RESID 134 (Q): CB 29.102 29.102 28.249 0.853 RESID 134 (Q): H 8.536 8.536 8.205 0.331 RESID 135 (W): N 115.550 115.550 115.839 -0.289 RESID 135 (W): HA 4.991 4.991 4.924 0.067 RESID 135 (W): C 175.170 175.170 175.301 -0.131 RESID 135 (W): CA 59.426 59.426 55.924 3.502 RESID 135 (W): CB 26.894 26.894 28.188 -1.294 RESID 135 (W): H 7.727 7.727 7.322 0.405 RESID 136 (K): N 119.841 119.841 120.554 -0.713 RESID 136 (K): HA 3.830 3.830 4.043 -0.213 RESID 136 (K): C 178.330 178.330 178.748 -0.418 RESID 136 (K): CA 60.194 60.194 60.309 -0.115 RESID 136 (K): CB 32.902 32.902 32.469 0.433 RESID 136 (K): H 6.580 6.580 7.919 -1.339 RESID 137 (E): N 115.250 115.250 116.217 -0.967 RESID 137 (E): HA 4.177 4.177 4.153 0.024 RESID 137 (E): C 176.698 176.698 177.106 -0.408 RESID 137 (E): CA 57.766 57.766 58.393 -0.627 RESID 137 (E): CB 29.221 29.221 29.351 -0.130 RESID 137 (E): H 8.549 8.549 8.766 -0.217 RESID 138 (N): N 116.578 116.578 115.707 0.871 RESID 138 (N): HA 4.943 4.943 4.793 0.150 RESID 138 (N): C 173.448 173.448 174.089 -0.641 RESID 138 (N): CA 52.681 52.681 53.469 -0.788 RESID 138 (N): CB 40.833 40.833 39.553 1.280 RESID 138 (N): H 8.337 8.337 7.641 0.696 RESID 139 (I): N 120.835 120.835 119.560 1.275 RESID 139 (I): HA 4.339 4.339 4.286 0.053 RESID 139 (I): C 175.219 175.219 175.059 0.160 RESID 139 (I): CA 60.867 60.867 60.508 0.359 RESID 139 (I): CB 40.270 40.270 39.969 0.301 RESID 139 (I): H 7.138 7.138 7.238 -0.100 RESID 140 (M): N 123.319 123.319 121.999 1.320 RESID 140 (M): HA 4.324 4.324 4.511 -0.188 RESID 140 (M): C 177.931 177.931 177.199 0.732 RESID 140 (M): CA 58.511 58.511 55.529 2.982 RESID 140 (M): CB 65.156 65.156 64.485 0.671 RESID 140 (M): H 8.714 8.714 8.424 0.290 RESID 141 (L): N 120.610 120.610 123.918 -3.308 RESID 141 (L): HA 4.047 4.047 4.092 -0.045 RESID 141 (L): C 177.281 177.281 178.933 -1.652 RESID 141 (L): CA 58.362 58.362 58.314 0.048 RESID 141 (L): H 8.333 8.333 9.003 -0.670 RESID 142 (D): N 121.268 121.268 120.924 0.344 RESID 142 (D): HA 4.415 4.415 4.420 -0.005 RESID 142 (D): C 175.916 175.916 178.178 -2.262 RESID 142 (D): CA 54.678 54.678 58.778 -4.100 RESID 142 (D): CB 68.329 68.329 68.436 -0.107 RESID 142 (D): H 8.199 8.199 8.259 -0.060 RESID 143 (L): N 120.218 120.218 123.057 -2.839 RESID 143 (L): HA 4.108 4.108 4.005 0.103 RESID 143 (L): C 176.205 176.205 178.774 -2.569 RESID 143 (L): CA 57.314 57.314 58.136 -0.822 RESID 143 (L): CB 39.700 39.700 41.818 -2.118 RESID 143 (L): H 7.858 7.858 8.036 -0.178 RESID 144 (I): N 121.582 121.582 124.831 -3.249 RESID 144 (I): HA 4.083 4.083 3.794 0.289 RESID 144 (I): C 177.130 177.130 177.750 -0.620 RESID 144 (I): CA 60.697 60.697 66.583 -5.886 RESID 144 (I): CB 38.565 38.565 37.608 0.956 RESID 144 (I): H 7.948 7.948 8.082 -0.134 RESID 145 (E): N 120.974 120.974 121.408 -0.434 RESID 145 (E): HA 4.049 4.049 4.219 -0.170 RESID 145 (E): C 179.664 179.664 178.739 0.925 RESID 145 (E): CA 59.673 59.673 59.371 0.302 RESID 145 (E): CB 29.521 29.521 29.665 -0.144 RESID 145 (E): H 7.869 7.869 7.941 -0.072 RESID 146 (Q): N 118.520 118.520 120.601 -2.081 RESID 146 (Q): HA 4.034 4.034 4.016 0.018 RESID 146 (Q): C 178.820 178.820 177.430 1.390 RESID 146 (Q): CA 58.720 58.720 59.636 -0.916 RESID 146 (Q): CB 29.312 29.312 28.367 0.945 RESID 146 (Q): H 8.407 8.407 7.477 0.930 RESID 147 (G): N 108.998 108.998 109.742 -0.744 RESID 147 (G): HA 3.471 3.471 3.786 -0.315 RESID 147 (G): C 175.794 175.794 176.507 -0.713 RESID 147 (G): CA 47.525 47.525 48.117 -0.591 RESID 147 (G): CB 41.801 41.801 41.477 0.324 RESID 147 (G): H 8.059 8.059 7.557 0.502 RESID 148 (D): N 124.022 124.022 118.743 5.279 RESID 148 (D): HA 4.342 4.342 4.142 0.200 RESID 148 (D): C 175.607 175.607 178.513 -2.906 RESID 148 (D): CA 57.252 57.252 57.447 -0.195 RESID 148 (D): CB 39.918 39.918 40.372 -0.454 RESID 148 (D): H 8.522 8.522 8.467 0.055 RESID 149 (E): N 121.333 121.333 119.943 1.390 RESID 149 (E): HA 4.008 4.008 3.959 0.049 RESID 149 (E): C 175.652 175.652 178.723 -3.071 RESID 149 (E): CA 59.394 59.394 59.647 -0.253 RESID 149 (E): CB 32.048 32.048 32.233 -0.185 RESID 149 (E): H 7.768 7.768 8.018 -0.250 RESID 150 (L): N 120.820 120.820 119.329 1.491 RESID 150 (L): HA 3.718 3.718 4.067 -0.349 RESID 150 (L): C 179.476 179.476 179.584 -0.108 RESID 150 (L): CA 57.656 57.656 57.869 -0.213 RESID 150 (L): CB 28.936 28.936 29.644 -0.708 RESID 150 (L): H 8.113 8.113 7.259 0.854 RESID 151 (Q): N 118.698 118.698 119.249 -0.551 RESID 151 (Q): HA 3.990 3.990 3.565 0.425 RESID 151 (Q): C 178.418 178.418 177.347 1.071 RESID 151 (Q): CA 58.570 58.570 59.904 -1.334 RESID 151 (Q): CB 38.409 38.409 37.441 0.968 RESID 151 (Q): H 8.282 8.282 7.606 0.676 RESID 152 (E): N 120.750 120.750 120.201 0.549 RESID 152 (E): HA 4.035 4.035 3.976 0.059 RESID 152 (E): C 178.916 178.916 178.882 0.034 RESID 152 (E): CA 59.223 59.223 59.362 -0.139 RESID 152 (E): CB 29.322 29.322 29.230 0.092 RESID 152 (E): H 7.499 7.499 8.327 -0.828 RESID 153 (V): N 120.317 120.317 120.769 -0.452 RESID 153 (V): HA 3.695 3.695 3.803 -0.108 RESID 153 (V): C 178.846 178.846 178.362 0.484 RESID 153 (V): CA 65.832 65.832 66.157 -0.325 RESID 153 (V): CB 31.921 31.921 31.837 0.084 RESID 153 (V): H 7.763 7.763 8.602 -0.839 RESID 154 (L): N 121.374 121.374 119.773 1.601 RESID 154 (L): HA 3.917 3.917 3.938 -0.021 RESID 154 (L): C 178.836 178.836 178.691 0.145 RESID 154 (L): CA 57.439 57.439 60.224 -2.785 RESID 154 (L): CB 41.797 41.797 41.431 0.366 RESID 154 (L): H 7.731 7.731 8.133 -0.402 RESID 155 (A): N 121.695 121.695 123.766 -2.071 RESID 155 (A): HA 4.145 4.145 3.817 0.328 RESID 155 (A): C 179.502 179.502 179.933 -0.431 RESID 155 (A): CA 54.175 54.175 55.468 -1.293 RESID 155 (A): CB 18.499 18.499 18.710 -0.211 RESID 155 (A): H 7.896 7.896 8.005 -0.109 RESID 156 (M): N 117.652 117.652 118.785 -1.133 RESID 156 (M): HA 4.228 4.228 3.906 0.322 RESID 156 (M): C 177.366 177.366 178.212 -0.846 RESID 156 (M): CA 57.306 57.306 59.319 -2.013 RESID 156 (M): CB 32.373 32.373 32.559 -0.186 RESID 156 (M): H 7.778 7.778 8.313 -0.535 RESID 157 (N): N 117.853 117.853 117.516 0.337 RESID 157 (N): HA 4.588 4.588 4.208 0.380 RESID 157 (N): C 175.211 175.211 177.564 -2.353 RESID 157 (N): CA 54.068 54.068 57.435 -3.367 RESID 157 (N): CB 39.125 39.125 38.239 0.886 RESID 157 (N): H 8.009 8.009 8.310 -0.301 RESID 158 (N): N 117.684 117.684 117.456 0.228 RESID 158 (N): HA 4.612 4.612 4.328 0.284 RESID 158 (N): C 174.669 174.669 177.132 -2.463 RESID 158 (N): CA 53.554 53.554 56.076 -2.522 RESID 158 (N): CB 39.343 39.343 37.676 1.667 RESID 158 (N): H 7.951 7.951 8.952 -1.001 RESID 159 (N): N 119.399 119.399 117.096 2.303 RESID 159 (N): HA 4.583 4.583 4.455 0.128 RESID 159 (N): C 175.563 175.563 177.685 -2.122 RESID 159 (N): CA 53.901 53.901 56.219 -2.318 RESID 159 (N): CB 38.425 38.425 38.017 0.408 RESID 159 (N): H 8.319 8.319 7.670 0.649 RESID 160 (S): N 115.453 115.453 117.248 -1.795 RESID 160 (S): HA 4.324 4.324 4.060 0.264 RESID 160 (S): C 174.952 174.952 177.017 -2.065 RESID 160 (S): CA 58.851 58.851 61.330 -2.479 RESID 160 (S): CB 63.704 63.704 62.909 0.795 RESID 160 (S): H 8.297 8.297 7.468 0.829 RESID 161 (G): N 110.851 110.851 106.583 4.268 RESID 161 (G): HA 4.146 4.146 4.055 0.091 RESID 161 (G): C 173.974 173.974 177.718 -3.744 RESID 161 (G): CA 45.348 45.348 48.139 -2.791 RESID 161 (G): CB 42.245 42.245 41.756 0.489 RESID 161 (G): H 8.328 8.328 8.418 -0.090 RESID 162 (E): N 120.859 120.859 118.849 2.010 RESID 162 (E): HA 4.211 4.211 4.229 -0.018 RESID 162 (E): C 177.522 177.522 177.342 0.180 RESID 162 (E): CA 56.065 56.065 59.004 -2.939 RESID 162 (E): CB 29.852 29.852 29.102 0.750 RESID 162 (E): H 8.244 8.244 7.847 0.397 RESID 163 (L): N 124.226 124.226 118.114 6.112 RESID 163 (L): HA 3.889 3.889 4.311 -0.422 RESID 163 (L): C 178.043 178.043 176.733 1.310 RESID 163 (L): CA 57.163 57.163 54.337 2.826 RESID 163 (L): CB 41.840 41.840 41.893 -0.053 RESID 163 (L): H 8.337 8.337 7.564 0.773 RESID 164 (D): N 116.994 116.994 119.321 -2.327 RESID 164 (D): HA 4.327 4.327 4.256 0.071 RESID 164 (D): C 176.423 176.423 176.866 -0.443 RESID 164 (D): CA 55.427 55.427 54.828 0.599 RESID 164 (D): H 8.188 8.188 7.661 0.527 RESID 165 (D): N 118.967 118.967 119.115 -0.148 RESID 165 (D): HA 4.443 4.443 4.463 -0.020 RESID 165 (D): C 175.654 175.654 176.287 -0.633 RESID 165 (D): CA 54.707 54.707 55.081 -0.374 RESID 165 (D): CB 40.973 40.973 41.245 -0.272 RESID 165 (D): H 7.701 7.701 7.965 -0.264 RESID 166 (I): N 122.002 122.002 119.739 2.263 RESID 166 (I): HA 4.049 4.049 4.020 0.029 RESID 166 (I): C 175.180 175.180 175.172 0.008 RESID 166 (I): CA 60.396 60.396 59.838 0.558 RESID 166 (I): CB 39.185 39.185 37.636 1.550 RESID 166 (I): H 7.388 7.388 7.219 0.169 N HA C CA CB H RESID 3 (S): 1.434 -0.123 -0.018 -0.867 0.212 -0.464 RESID 4 (N): 3.507 -0.171 -0.812 -0.197 0.267 0.313 RESID 5 (A): -0.029 -0.237 -0.248 0.532 -0.510 1.235 RESID 6 (A): -3.679 -0.210 0.861 0.244 -0.062 0.502 RESID 7 (R): 1.698 -0.260 0.974 -0.104 -0.782 -0.104 RESID 8 (V): 4.097 -0.530 -0.349 1.274 0.349 0.341 RESID 9 (V): -0.649 -0.314 -0.364 1.548 1.198 0.450 RESID 10 (A): 1.009 -0.110 -2.863 -0.036 -0.570 -0.449 RESID 11 (T): 1.328 -0.156 -0.834 -1.016 -0.428 -0.206 RESID 12 (A): 1.246 -0.126 -0.003 0.737 0.588 0.286 RESID 13 (K): 0.029 -0.273 1.814 -0.251 -0.047 0.253 RESID 14 (D): 2.516 -0.039 1.069 0.642 -0.355 0.116 RESID 15 (F): 1.594 0.090 0.522 0.814 -1.509 0.453 RESID 16 (D): 1.880 -0.435 0.713 0.746 1.244 0.432 RESID 17 (K): -1.378 -0.074 0.615 0.019 -0.069 0.228 RESID 18 (V): -7.058 0.430 0.134 -1.883 -0.996 -0.221 RESID 19 (G): 0.989 ----- 0.573 0.581 ----- 0.108 RESID 20 (L): 2.167 0.336 0.926 -0.602 0.033 -0.098 RESID 21 (G): -1.927 ----- 0.248 -0.084 ----- -0.006 RESID 22 (I): -0.765 0.180 -1.579 -3.580 -1.888 0.272 RESID 23 (I): 0.467 -0.076 -0.205 1.808 0.112 -0.491 RESID 24 (G): -4.449 ----- -0.722 0.949 ----- -0.521 RESID 25 (Y): 0.082 -0.030 -1.157 0.204 0.139 -0.422 RESID 26 (Y): 0.073 -0.061 0.720 1.812 -0.749 -0.006 RESID 27 (L): -0.931 0.499 0.106 0.181 1.575 0.428 RESID 28 (Q): 1.152 -0.136 -0.896 1.613 0.449 -0.219 RESID 29 (L): 0.653 -0.128 1.601 0.789 0.690 0.684 RESID 30 (Y): -0.266 0.271 -1.372 -1.021 1.483 -0.067 RESID 31 (A): 0.527 -0.223 -0.381 0.551 0.001 0.318 RESID 32 (V): -2.304 -0.159 -0.946 0.453 -0.027 0.021 RESID 33 (E): -0.965 -0.148 0.920 0.043 -0.706 -0.218 RESID 34 (L): 0.232 -0.255 0.867 -0.427 0.511 1.021 RESID 35 (I): 2.221 -0.006 -0.367 0.139 1.079 0.647 RESID 36 (L): -3.473 -0.049 0.028 -1.288 -1.209 0.575 RESID 37 (S): 3.172 -0.054 -0.937 0.577 -0.031 -0.402 RESID 38 (E): 1.782 0.077 -0.312 -0.563 -0.147 -0.305 RESID 39 (E): 0.933 -0.116 0.871 0.169 -0.108 -0.029 RESID 40 (D): -0.004 -0.088 -0.424 -0.952 -0.983 0.420 RESID 41 (R): -3.601 -0.200 0.322 -0.543 -1.626 -0.970 RESID 42 (S): 0.554 -0.148 -0.004 0.081 -0.208 0.114 RESID 43 (Q): -0.082 0.086 0.834 -0.992 -0.708 0.067 RESID 44 (E): 1.479 -0.056 0.928 1.101 -0.387 0.257 RESID 45 (M): 0.697 0.286 0.009 -1.994 -0.502 -0.296 RESID 46 (T): 3.801 -0.227 0.061 0.479 -0.478 -0.434 RESID 47 (A): 0.785 -0.104 0.292 0.311 -0.572 0.297 RESID 48 (L): 1.264 0.131 -0.542 0.163 -0.412 0.011 RESID 49 (A): 0.382 -0.055 -0.686 0.711 -1.202 0.255 RESID 50 (T): -1.603 -0.085 -0.447 -0.780 0.270 0.143 RESID 51 (E): 1.153 0.202 1.114 0.140 -0.158 -0.113 RESID 52 (L): 2.956 -0.158 -0.006 0.230 0.340 1.270 RESID 53 (L): 0.465 0.129 0.879 0.558 0.323 1.099 RESID 54 (D): 1.502 -0.033 0.304 0.131 0.191 0.137 RESID 55 (T): 3.307 -0.121 0.182 -0.298 -0.172 0.827 RESID 56 (I): 2.621 -0.095 -0.265 -0.765 0.771 0.346 RESID 57 (E): 0.255 0.050 0.244 -0.581 -0.196 -0.397 RESID 58 (A): -0.323 -0.131 0.475 0.175 -0.573 -0.215 RESID 59 (F): 1.349 -0.021 -0.155 -0.119 -0.233 -0.688 RESID 60 (K): -2.019 -0.216 1.277 0.671 -0.132 -0.753 RESID 61 (K): 0.911 -0.056 0.041 -0.442 0.301 -0.191 RESID 62 (E): 4.780 -0.120 1.191 0.153 -0.279 0.157 RESID 63 (I): 1.234 -0.466 0.714 1.155 -2.157 0.307 RESID 64 (G): -1.842 ----- 0.187 -1.063 ----- -0.531 RESID 65 (G): 1.999 ----- -0.071 0.177 ----- -0.547 RESID 66 (E): -0.010 -0.071 -0.896 -0.066 0.247 -0.027 RESID 67 (S): 0.839 -0.053 -1.658 -2.945 0.755 -0.420 RESID 68 (E): 2.086 0.075 -1.714 -2.334 0.912 -0.469 RESID 69 (A): 2.562 0.002 -0.977 -2.418 1.150 0.425 RESID 70 (E): 3.625 0.128 1.633 -1.467 0.487 0.629 RESID 71 (D): 1.642 0.012 -0.539 -2.210 -0.886 0.737 RESID 72 (S): 3.308 -0.338 1.257 0.958 0.323 -0.081 RESID 73 (D): -2.747 -0.279 0.722 0.695 0.918 -0.165 RESID 74 (K): 3.070 -0.275 -0.875 -0.793 -1.298 0.660 RESID 75 (S): 0.841 -0.069 -0.592 -0.469 -0.165 0.086 RESID 76 (L): 1.273 0.034 0.817 -0.540 -0.315 0.158 RESID 77 (H): 2.782 0.215 1.178 -1.162 0.695 -0.081 RESID 78 (V): 1.519 -0.041 -0.049 -0.045 0.366 0.500 RESID 79 (M): 0.376 -0.089 2.735 -0.081 1.946 0.377 RESID 80 (N): 0.141 -0.368 1.288 0.313 1.153 -0.206 RESID 81 (T): -1.185 -0.013 -1.213 -0.686 0.341 0.205 RESID 82 (L): -0.877 -0.062 -0.525 -1.163 0.411 0.120 RESID 83 (I): 2.670 -0.117 -1.578 -0.422 -0.528 0.302 RESID 84 (H): -0.327 0.142 0.024 -0.770 1.033 -1.581 RESID 85 (D): 2.868 -0.217 -0.957 0.082 0.146 0.510 RESID 86 (Q): -4.156 -0.126 0.653 -0.914 0.253 0.205 RESID 87 (E): 1.372 0.386 0.049 -0.581 0.156 0.191 RESID 88 (K): -0.254 -0.291 -1.504 0.555 0.019 -0.814 RESID 89 (A): 0.393 -0.326 -1.467 0.807 0.728 0.453 RESID 90 (K): -1.309 1.257 -0.783 -0.067 1.352 -0.945 RESID 91 (I): -1.646 -0.177 0.568 -1.005 -0.299 -0.146 RESID 92 (Y): 1.078 -0.080 0.383 0.392 1.018 0.850 RESID 93 (M): -2.300 0.032 2.420 -0.618 -1.382 -0.448 RESID 94 (L): 4.983 -0.049 -0.375 0.284 0.629 0.253 RESID 95 (N): 3.014 -0.119 0.739 -0.079 ----- 0.753 RESID 96 (F): 1.148 0.112 0.639 0.624 ----- 0.024 RESID 97 (T): 0.138 -0.404 -0.254 0.600 -0.489 -0.527 RESID 98 (M): -0.723 -0.078 -0.595 0.992 0.275 0.228 RESID 99 (S): -2.277 -0.049 -0.566 1.317 -0.248 -0.576 RESID 100 (L): 1.481 -0.075 -0.760 0.608 0.256 -0.377 RESID 101 (Y): 1.357 -0.046 -0.748 0.883 2.563 0.154 RESID 102 (N): 1.719 -0.016 1.358 -1.131 ----- -0.121 RESID 103 (E): -0.595 -0.001 -0.014 0.025 -0.199 -0.321 RESID 104 (K): 1.567 -0.008 -0.356 -1.425 -2.983 0.755 RESID 105 (L): 2.312 -0.059 1.615 0.309 1.141 0.554 RESID 106 (K): -0.414 0.150 -0.744 0.174 -0.207 -0.403 RESID 107 (Q): 3.396 -0.102 -0.207 0.187 -0.967 -0.027 RESID 108 (L): 1.828 -0.687 0.699 0.808 0.319 1.006 RESID 109 (K): 2.056 0.076 0.730 0.001 -0.108 -0.544 RESID 110 (D): 3.643 -0.379 2.144 1.446 -0.765 0.066 RESID 111 (G): 3.921 ----- ----- -2.388 ----- 1.115 RESID 112 (P): ----- 0.511 -0.867 -1.473 2.806 ----- RESID 113 (W): -0.382 -0.227 -0.823 1.499 -4.233 0.101 RESID 114 (D): 1.910 0.115 0.729 -0.381 0.885 -1.214 RESID 115 (V): -1.659 0.080 -0.304 -0.590 -0.391 -0.275 RESID 116 (M): 1.185 0.115 0.934 -1.370 -1.795 -0.313 RESID 117 (L): 5.596 0.143 0.554 -0.185 -1.191 -0.988 RESID 118 (K): -0.562 -0.180 -0.947 0.600 0.193 -0.065 RESID 119 (R): -0.857 -0.132 0.927 0.099 -0.308 0.369 RESID 120 (S): 0.765 0.098 -0.378 0.854 0.234 0.509 RESID 121 (L): 3.228 0.025 0.636 0.891 -0.399 0.009 RESID 122 (W): 0.683 0.010 -1.650 0.007 0.576 0.149 RESID 123 (C): 0.603 -0.018 -0.192 -1.544 -1.177 0.190 RESID 124 (C): -2.606 -0.134 -1.213 1.148 0.332 0.310 RESID 125 (I): 0.355 -0.173 1.604 1.744 0.515 -0.215 RESID 126 (D): 4.468 0.087 -0.959 1.602 -0.004 0.971 RESID 127 (L): 2.552 0.014 0.634 0.834 1.116 1.525 RESID 128 (I): 2.488 0.254 -1.533 -4.043 1.700 -0.412 RESID 129 (N): 4.431 0.187 -0.177 -3.604 0.493 -0.109 RESID 130 (I): -1.929 1.792 -1.369 -1.333 2.189 0.778 RESID 131 (D): 0.647 0.482 -1.619 -2.042 0.488 0.428 RESID 132 (K): 1.752 0.413 -1.642 -3.461 0.630 0.466 RESID 133 (L): 0.424 -0.117 -1.309 -0.357 -1.241 0.450 RESID 134 (Q): 0.255 0.174 2.619 0.329 0.853 0.331 RESID 135 (W): -0.289 0.067 -0.131 3.502 -1.294 0.405 RESID 136 (K): -0.713 -0.213 -0.418 -0.115 0.433 -1.339 RESID 137 (E): -0.967 0.024 -0.408 -0.627 -0.130 -0.217 RESID 138 (N): 0.871 0.150 -0.641 -0.788 1.280 0.696 RESID 139 (I): 1.275 0.053 0.160 0.359 0.301 -0.100 RESID 140 (M): 1.320 -0.188 0.732 2.982 0.671 0.290 RESID 141 (L): -3.308 -0.045 -1.652 0.048 ----- -0.670 RESID 142 (D): 0.344 -0.005 -2.262 -4.100 -0.107 -0.060 RESID 143 (L): -2.839 0.103 -2.569 -0.822 -2.118 -0.178 RESID 144 (I): -3.249 0.289 -0.620 -5.886 0.956 -0.134 RESID 145 (E): -0.434 -0.170 0.925 0.302 -0.144 -0.072 RESID 146 (Q): -2.081 0.018 1.390 -0.916 0.945 0.930 RESID 147 (G): -0.744 -0.315 -0.713 -0.591 0.324 0.502 RESID 148 (D): 5.279 0.200 -2.906 -0.195 -0.454 0.055 RESID 149 (E): 1.390 0.049 -3.071 -0.253 -0.185 -0.250 RESID 150 (L): 1.491 -0.349 -0.108 -0.213 -0.708 0.854 RESID 151 (Q): -0.551 0.425 1.071 -1.334 0.968 0.676 RESID 152 (E): 0.549 0.059 0.034 -0.139 0.092 -0.828 RESID 153 (V): -0.452 -0.108 0.484 -0.325 0.084 -0.839 RESID 154 (L): 1.601 -0.021 0.145 -2.785 0.366 -0.402 RESID 155 (A): -2.071 0.328 -0.431 -1.293 -0.211 -0.109 RESID 156 (M): -1.133 0.322 -0.846 -2.013 -0.186 -0.535 RESID 157 (N): 0.337 0.380 -2.353 -3.367 0.886 -0.301 RESID 158 (N): 0.228 0.284 -2.463 -2.522 1.667 -1.001 RESID 159 (N): 2.303 0.128 -2.122 -2.318 0.408 0.649 RESID 160 (S): -1.795 0.264 -2.065 -2.479 0.795 0.829 RESID 161 (G): 4.268 0.091 -3.744 -2.791 0.489 -0.090 RESID 162 (E): 2.010 -0.018 0.180 -2.939 0.750 0.397 RESID 163 (L): 6.112 -0.422 1.310 2.826 -0.053 0.773 RESID 164 (D): -2.327 0.071 -0.443 0.599 ----- 0.527 RESID 165 (D): -0.148 -0.020 -0.633 -0.374 -0.272 -0.264 RESID 166 (I): 2.263 0.029 0.008 0.558 1.550 0.169 DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 195 Average Difference: -0.532 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 206 Average Difference: -0.008 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 194 Average Difference: 0.054 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 199 Average Difference: 0.194 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 177 Average Difference: -0.087 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 196 Average Difference: -0.088 +/- 0.510 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.102 -0.657 RESID 2 (A): HA 4.045 4.045 4.176 -0.131 RESID 2 (A): C 179.992 179.992 179.391 0.601 RESID 2 (A): CA 55.140 55.140 55.035 0.105 RESID 2 (A): CB 18.482 18.482 18.308 0.174 RESID 2 (A): H 8.545 8.545 8.440 0.105 RESID 3 (S): N 115.544 115.544 113.127 2.417 RESID 3 (S): HA 4.030 4.030 4.186 -0.156 RESID 3 (S): C 176.584 176.584 176.514 0.070 RESID 3 (S): CA 60.748 60.748 60.913 -0.165 RESID 3 (S): CB 62.416 62.416 62.540 -0.124 RESID 3 (S): H 8.009 8.009 8.400 -0.391 RESID 4 (N): N 123.103 123.103 119.465 3.638 RESID 4 (N): HA 4.318 4.318 4.393 -0.075 RESID 4 (N): C 176.215 176.215 177.033 -0.818 RESID 4 (N): CA 55.580 55.580 56.349 -0.769 RESID 4 (N): CB 38.154 38.154 38.125 0.029 RESID 4 (N): H 7.965 7.965 7.714 0.251 RESID 5 (A): N 122.314 122.314 122.246 0.068 RESID 5 (A): HA 3.560 3.560 3.848 -0.288 RESID 5 (A): C 178.543 178.543 178.928 -0.385 RESID 5 (A): CA 55.774 55.774 55.206 0.567 RESID 5 (A): CB 17.638 17.638 18.176 -0.538 RESID 5 (A): H 8.721 8.721 7.512 1.209 RESID 6 (A): N 117.886 117.886 121.515 -3.629 RESID 6 (A): HA 3.784 3.784 4.017 -0.233 RESID 6 (A): C 180.378 180.378 179.570 0.808 RESID 6 (A): CA 55.240 55.240 54.962 0.278 RESID 6 (A): CB 17.890 17.890 17.965 -0.075 RESID 6 (A): H 7.891 7.891 7.385 0.506 RESID 7 (R): N 120.992 120.992 119.288 1.704 RESID 7 (R): HA 3.770 3.770 4.036 -0.266 RESID 7 (R): C 179.531 179.531 178.549 0.982 RESID 7 (R): CA 59.249 59.249 59.438 -0.189 RESID 7 (R): CB 29.546 29.546 30.369 -0.823 RESID 7 (R): H 7.503 7.503 7.687 -0.184 RESID 8 (V): N 123.707 123.707 119.311 4.396 RESID 8 (V): HA 3.285 3.285 3.833 -0.548 RESID 8 (V): C 177.740 177.740 178.339 -0.599 RESID 8 (V): CA 67.839 67.839 65.952 1.887 RESID 8 (V): CB 31.516 31.516 31.108 0.408 RESID 8 (V): H 8.176 8.176 7.875 0.301 RESID 9 (V): N 119.893 119.893 120.553 -0.660 RESID 9 (V): HA 3.286 3.286 3.494 -0.208 RESID 9 (V): C 177.535 177.535 177.915 -0.380 RESID 9 (V): CA 67.549 67.549 67.456 0.094 RESID 9 (V): CB 31.683 31.683 31.294 0.389 RESID 9 (V): H 8.329 8.329 7.728 0.601 RESID 10 (A): N 122.541 122.541 121.314 1.227 RESID 10 (A): HA 3.971 3.971 4.067 -0.096 RESID 10 (A): C 177.093 177.093 179.745 -2.652 RESID 10 (A): CA 55.448 55.448 55.524 -0.076 RESID 10 (A): CB 17.791 17.791 18.295 -0.504 RESID 10 (A): H 7.802 7.802 8.245 -0.443 RESID 11 (T): N 116.946 116.946 115.260 1.686 RESID 11 (T): HA 3.821 3.821 3.990 -0.169 RESID 11 (T): C 175.702 175.702 176.663 -0.961 RESID 11 (T): CA 66.531 66.531 66.546 -0.015 RESID 11 (T): CB 68.493 68.493 68.644 -0.151 RESID 11 (T): H 8.187 8.187 8.576 -0.389 RESID 12 (A): N 125.357 125.357 124.114 1.243 RESID 12 (A): HA 4.003 4.003 4.114 -0.111 RESID 12 (A): C 179.401 179.401 179.389 0.012 RESID 12 (A): CA 56.083 56.083 55.312 0.771 RESID 12 (A): CB 18.855 18.855 18.219 0.636 RESID 12 (A): H 8.641 8.641 8.425 0.216 RESID 13 (K): N 117.246 117.246 117.071 0.175 RESID 13 (K): HA 3.964 3.964 4.092 -0.128 RESID 13 (K): C 180.132 180.132 178.339 1.793 RESID 13 (K): CA 58.991 58.991 59.201 -0.210 RESID 13 (K): CB 32.014 32.014 32.058 -0.044 RESID 13 (K): H 7.961 7.961 7.686 0.275 RESID 14 (D): N 122.162 122.162 119.603 2.559 RESID 14 (D): HA 4.355 4.355 4.403 -0.048 RESID 14 (D): C 179.394 179.394 178.283 1.111 RESID 14 (D): CA 57.524 57.524 56.863 0.661 RESID 14 (D): CB 39.984 39.984 40.420 -0.436 RESID 14 (D): H 7.702 7.702 7.725 -0.023 RESID 15 (F): N 119.552 119.552 118.154 1.398 RESID 15 (F): HA 4.307 4.307 4.203 0.104 RESID 15 (F): C 178.383 178.383 177.820 0.563 RESID 15 (F): CA 62.313 62.313 61.541 0.772 RESID 15 (F): CB 37.340 37.340 38.866 -1.526 RESID 15 (F): H 7.970 7.970 7.623 0.347 RESID 16 (D): N 121.464 121.464 119.633 1.831 RESID 16 (D): HA 4.016 4.016 4.451 -0.435 RESID 16 (D): C 179.923 179.923 179.216 0.707 RESID 16 (D): CA 58.030 58.030 57.355 0.675 RESID 16 (D): CB 41.407 41.407 40.171 1.236 RESID 16 (D): H 8.259 8.259 7.816 0.443 RESID 17 (K): N 118.806 118.806 120.429 -1.623 RESID 17 (K): HA 4.047 4.047 4.127 -0.080 RESID 17 (K): C 178.432 178.432 177.779 0.653 RESID 17 (K): CA 59.018 59.018 58.998 0.020 RESID 17 (K): CB 32.592 32.592 32.673 -0.081 RESID 17 (K): H 7.842 7.842 7.702 0.140 RESID 18 (V): N 110.416 110.416 117.247 -6.831 RESID 18 (V): HA 4.523 4.523 4.068 0.455 RESID 18 (V): C 176.089 176.089 175.965 0.124 RESID 18 (V): CA 60.797 60.797 62.984 -2.187 RESID 18 (V): CB 31.194 31.194 31.985 -0.791 RESID 18 (V): H 7.198 7.198 7.336 -0.138 RESID 19 (G): N 109.008 109.008 107.932 1.076 RESID 19 (G): C 175.070 175.070 174.647 0.423 RESID 19 (G): CA 45.842 45.842 45.367 0.475 RESID 19 (G): H 7.731 7.731 7.748 -0.017 RESID 20 (L): N 125.244 125.244 122.985 2.259 RESID 20 (L): HA 4.938 4.938 4.623 0.315 RESID 20 (L): C 177.890 177.890 176.930 0.960 RESID 20 (L): CA 52.674 52.674 53.129 -0.455 RESID 20 (L): CB 40.239 40.239 39.986 0.253 RESID 20 (L): H 8.102 8.102 8.326 -0.224 RESID 21 (G): N 108.031 108.031 109.682 -1.651 RESID 21 (G): C 176.174 176.174 175.897 0.277 RESID 21 (G): CA 47.352 47.352 47.438 -0.086 RESID 21 (G): H 8.046 8.046 7.963 0.083 RESID 22 (I): N 121.173 121.173 121.971 -0.798 RESID 22 (I): HA 3.944 3.944 3.755 0.189 RESID 22 (I): C 176.119 176.119 177.597 -1.478 RESID 22 (I): CA 61.179 61.179 64.686 -3.507 RESID 22 (I): CB 35.934 35.934 37.955 -2.021 RESID 22 (I): H 8.395 8.395 8.038 0.357 RESID 23 (I): N 120.647 120.647 120.228 0.419 RESID 23 (I): HA 3.713 3.713 3.788 -0.075 RESID 23 (I): C 178.458 178.458 178.527 -0.069 RESID 23 (I): CA 64.266 64.266 62.156 2.110 RESID 23 (I): CB 36.272 36.272 36.082 0.190 RESID 23 (I): H 6.824 6.824 7.474 -0.650 RESID 24 (G): N 103.326 103.326 107.861 -4.535 RESID 24 (G): C 174.914 174.914 175.636 -0.722 RESID 24 (G): CA 47.998 47.998 47.083 0.915 RESID 24 (G): H 7.412 7.412 7.763 -0.351 RESID 25 (Y): N 124.188 124.188 124.042 0.146 RESID 25 (Y): HA 3.734 3.734 3.732 0.002 RESID 25 (Y): C 176.055 176.055 177.151 -1.096 RESID 25 (Y): CA 60.962 60.962 60.606 0.356 RESID 25 (Y): CB 37.888 37.888 37.613 0.275 RESID 25 (Y): H 7.861 7.861 8.161 -0.300 RESID 26 (Y): N 117.390 117.390 117.271 0.119 RESID 26 (Y): HA 3.881 3.881 3.878 0.003 RESID 26 (Y): C 178.653 178.653 177.938 0.715 RESID 26 (Y): CA 64.270 64.270 62.356 1.913 RESID 26 (Y): CB 37.453 37.453 38.135 -0.682 RESID 26 (Y): H 7.594 7.594 7.529 0.065 RESID 27 (L): N 118.536 118.536 119.473 -0.937 RESID 27 (L): HA 4.277 4.277 3.768 0.509 RESID 27 (L): C 179.025 179.025 178.938 0.087 RESID 27 (L): CA 58.382 58.382 58.194 0.188 RESID 27 (L): CB 42.595 42.595 41.060 1.534 RESID 27 (L): H 8.226 8.226 7.843 0.383 RESID 28 (Q): N 119.110 119.110 117.820 1.290 RESID 28 (Q): HA 3.665 3.665 3.823 -0.158 RESID 28 (Q): C 177.406 177.406 178.353 -0.947 RESID 28 (Q): CA 60.626 60.626 58.930 1.696 RESID 28 (Q): CB 28.959 28.959 28.543 0.416 RESID 28 (Q): H 8.007 8.007 8.153 -0.146 RESID 29 (L): N 121.623 121.623 120.830 0.793 RESID 29 (L): HA 3.718 3.718 3.840 -0.122 RESID 29 (L): C 179.706 179.706 178.063 1.643 RESID 29 (L): CA 58.382 58.382 57.487 0.895 RESID 29 (L): CB 42.114 42.114 41.421 0.693 RESID 29 (L): H 7.938 7.938 7.222 0.716 RESID 30 (Y): N 120.084 120.084 120.295 -0.211 RESID 30 (Y): HA 4.132 4.132 3.850 0.282 RESID 30 (Y): C 175.611 175.611 176.950 -1.339 RESID 30 (Y): CA 58.951 58.951 60.077 -1.125 RESID 30 (Y): CB 39.302 39.302 37.829 1.473 RESID 30 (Y): H 7.974 7.974 7.969 0.005 RESID 31 (A): N 121.802 121.802 121.137 0.665 RESID 31 (A): HA 3.343 3.343 3.561 -0.218 RESID 31 (A): C 178.911 178.911 179.244 -0.333 RESID 31 (A): CA 55.429 55.429 54.827 0.603 RESID 31 (A): CB 17.895 17.895 17.824 0.071 RESID 31 (A): H 8.504 8.504 7.872 0.632 RESID 32 (V): N 116.528 116.528 118.792 -2.264 RESID 32 (V): HA 3.249 3.249 3.431 -0.182 RESID 32 (V): C 176.963 176.963 177.946 -0.983 RESID 32 (V): CA 67.723 67.723 67.160 0.563 RESID 32 (V): CB 31.403 31.403 31.313 0.090 RESID 32 (V): H 8.027 8.027 7.661 0.366 RESID 33 (E): N 118.609 118.609 118.923 -0.314 RESID 33 (E): HA 3.804 3.804 4.016 -0.212 RESID 33 (E): C 180.234 180.234 179.307 0.927 RESID 33 (E): CA 59.446 59.446 59.038 0.408 RESID 33 (E): CB 28.711 28.711 29.215 -0.504 RESID 33 (E): H 7.299 7.299 7.410 -0.111 RESID 34 (L): N 120.831 120.831 120.936 -0.105 RESID 34 (L): HA 3.702 3.702 3.948 -0.246 RESID 34 (L): C 180.024 180.024 179.227 0.797 RESID 34 (L): CA 57.815 57.815 58.136 -0.321 RESID 34 (L): CB 42.097 42.097 41.560 0.536 RESID 34 (L): H 8.168 8.168 7.090 1.078 RESID 35 (I): N 120.733 120.733 118.399 2.334 RESID 35 (I): HA 3.589 3.589 3.517 0.072 RESID 35 (I): C 178.501 178.501 178.606 -0.105 RESID 35 (I): CA 65.363 65.363 65.270 0.092 RESID 35 (I): CB 38.960 38.960 37.673 1.287 RESID 35 (I): H 8.064 8.064 7.394 0.670 RESID 36 (L): N 115.519 115.519 118.994 -3.475 RESID 36 (L): HA 3.958 3.958 4.053 -0.095 RESID 36 (L): C 178.244 178.244 178.150 0.094 RESID 36 (L): CA 56.069 56.069 57.276 -1.207 RESID 36 (L): CB 40.528 40.528 41.681 -1.153 RESID 36 (L): H 8.370 8.370 7.607 0.763 RESID 37 (S): N 113.976 113.976 111.065 2.911 RESID 37 (S): HA 4.197 4.197 4.258 -0.061 RESID 37 (S): C 173.934 173.934 175.195 -1.261 RESID 37 (S): CA 60.204 60.204 59.307 0.897 RESID 37 (S): CB 63.507 63.507 63.531 -0.024 RESID 37 (S): H 7.523 7.523 7.822 -0.299 RESID 38 (E): N 123.219 123.219 122.397 0.822 RESID 38 (E): HA 4.426 4.426 4.274 0.152 RESID 38 (E): C 175.767 175.767 176.971 -1.204 RESID 38 (E): CA 55.046 55.046 56.427 -1.381 RESID 38 (E): CB 30.395 30.395 29.849 0.546 RESID 38 (E): H 7.185 7.185 7.454 -0.269 RESID 39 (E): N 126.955 126.955 123.070 3.885 RESID 39 (E): HA 3.985 3.985 4.124 -0.139 RESID 39 (E): C 176.861 176.861 176.531 0.330 RESID 39 (E): CA 58.331 58.331 58.326 0.005 RESID 39 (E): CB 30.008 30.008 30.090 -0.082 RESID 39 (E): H 8.632 8.632 8.700 -0.068 RESID 40 (D): N 119.763 119.763 118.741 1.022 RESID 40 (D): HA 4.616 4.616 4.851 -0.235 RESID 40 (D): C 174.989 174.989 175.165 -0.176 RESID 40 (D): CA 53.281 53.281 53.890 -0.609 RESID 40 (D): CB 39.814 39.814 41.541 -1.727 RESID 40 (D): H 8.560 8.560 8.311 0.249 RESID 41 (R): N 119.595 119.595 121.868 -2.273 RESID 41 (R): HA 4.390 4.390 4.560 -0.170 RESID 41 (R): C 175.553 175.553 174.646 0.907 RESID 41 (R): CA 54.707 54.707 55.374 -0.667 RESID 41 (R): CB 31.865 31.865 33.241 -1.376 RESID 41 (R): H 7.443 7.443 8.498 -1.055 RESID 42 (S): N 119.463 119.463 118.235 1.228 RESID 42 (S): HA 4.381 4.381 4.775 -0.394 RESID 42 (S): C 175.361 175.361 175.035 0.326 RESID 42 (S): CA 57.137 57.137 56.138 0.999 RESID 42 (S): CB 65.166 65.166 65.087 0.079 RESID 42 (S): H 8.556 8.556 8.381 0.175 RESID 43 (Q): N 122.535 122.535 122.594 -0.059 RESID 43 (Q): HA 4.018 4.018 3.982 0.036 RESID 43 (Q): C 178.768 178.768 178.354 0.414 RESID 43 (Q): CA 59.073 59.073 59.527 -0.454 RESID 43 (Q): CB 27.871 27.871 28.710 -0.840 RESID 43 (Q): H 9.087 9.087 8.803 0.284 RESID 44 (E): N 120.308 120.308 120.072 0.236 RESID 44 (E): HA 3.982 3.982 4.155 -0.173 RESID 44 (E): C 179.737 179.737 178.813 0.924 RESID 44 (E): CA 60.142 60.142 59.242 0.900 RESID 44 (E): CB 28.801 28.801 29.351 -0.550 RESID 44 (E): H 8.958 8.958 8.662 0.296 RESID 45 (M): N 120.968 120.968 117.331 3.637 RESID 45 (M): HA 4.432 4.432 4.205 0.227 RESID 45 (M): C 178.153 178.153 178.763 -0.610 RESID 45 (M): CA 57.117 57.117 58.843 -1.726 RESID 45 (M): CB 32.517 32.517 32.651 -0.134 RESID 45 (M): H 7.740 7.740 7.939 -0.199 RESID 46 (T): N 120.159 120.159 116.322 3.837 RESID 46 (T): HA 3.620 3.620 3.956 -0.336 RESID 46 (T): C 176.389 176.389 176.113 0.276 RESID 46 (T): CA 67.416 67.416 67.037 0.379 RESID 46 (T): CB 68.208 68.208 68.343 -0.135 RESID 46 (T): H 8.190 8.190 8.730 -0.540 RESID 47 (A): N 124.729 124.729 123.917 0.812 RESID 47 (A): HA 4.060 4.060 4.186 -0.126 RESID 47 (A): C 179.554 179.554 179.289 0.265 RESID 47 (A): CA 55.195 55.195 54.804 0.391 RESID 47 (A): CB 17.654 17.654 18.160 -0.506 RESID 47 (A): H 8.292 8.292 7.873 0.419 RESID 48 (L): N 122.244 122.244 120.776 1.468 RESID 48 (L): HA 4.195 4.195 4.061 0.134 RESID 48 (L): C 178.022 178.022 178.512 -0.490 RESID 48 (L): CA 57.695 57.695 57.527 0.168 RESID 48 (L): CB 41.236 41.236 41.661 -0.425 RESID 48 (L): H 7.723 7.723 7.752 -0.029 RESID 49 (A): N 120.883 120.883 120.345 0.538 RESID 49 (A): HA 3.854 3.854 3.900 -0.046 RESID 49 (A): C 178.770 178.770 179.441 -0.671 RESID 49 (A): CA 55.836 55.836 55.169 0.667 RESID 49 (A): CB 17.137 17.137 18.199 -1.062 RESID 49 (A): H 8.210 8.210 7.796 0.414 RESID 50 (T): N 113.676 113.676 115.107 -1.431 RESID 50 (T): HA 3.765 3.765 3.887 -0.122 RESID 50 (T): C 175.836 175.836 176.488 -0.652 RESID 50 (T): CA 66.975 66.975 67.401 -0.426 RESID 50 (T): CB 68.976 68.976 68.577 0.399 RESID 50 (T): H 7.891 7.891 7.699 0.192 RESID 51 (E): N 123.445 123.445 121.917 1.528 RESID 51 (E): HA 4.221 4.221 4.035 0.185 RESID 51 (E): C 179.906 179.906 178.983 0.923 RESID 51 (E): CA 59.436 59.436 59.420 0.016 RESID 51 (E): CB 29.498 29.498 29.477 0.021 RESID 51 (E): H 7.877 7.877 7.862 0.015 RESID 52 (L): N 121.629 121.629 119.193 2.436 RESID 52 (L): HA 3.907 3.907 4.030 -0.123 RESID 52 (L): C 178.993 178.993 179.178 -0.185 RESID 52 (L): CA 57.840 57.840 57.526 0.314 RESID 52 (L): CB 42.076 42.076 41.804 0.272 RESID 52 (L): H 8.670 8.670 7.428 1.242 RESID 53 (L): N 119.996 119.996 119.768 0.228 RESID 53 (L): HA 3.949 3.949 3.788 0.161 RESID 53 (L): C 179.950 179.950 178.936 1.014 RESID 53 (L): CA 58.480 58.480 58.018 0.462 RESID 53 (L): CB 41.341 41.341 41.050 0.291 RESID 53 (L): H 8.336 8.336 7.583 0.753 RESID 54 (D): N 120.632 120.632 118.556 2.076 RESID 54 (D): HA 4.409 4.409 4.389 0.020 RESID 54 (D): C 179.383 179.383 178.503 0.880 RESID 54 (D): CA 57.510 57.510 57.216 0.294 RESID 54 (D): CB 40.275 40.275 40.601 -0.326 RESID 54 (D): H 7.884 7.884 7.776 0.108 RESID 55 (T): N 121.006 121.006 117.242 3.764 RESID 55 (T): HA 3.923 3.923 4.083 -0.160 RESID 55 (T): C 177.066 177.066 176.953 0.113 RESID 55 (T): CA 67.018 67.018 66.880 0.137 RESID 55 (T): CB 68.725 68.725 68.594 0.131 RESID 55 (T): H 8.279 8.279 7.481 0.798 RESID 56 (I): N 125.465 125.465 122.877 2.588 RESID 56 (I): HA 3.748 3.748 3.819 -0.071 RESID 56 (I): C 177.879 177.879 178.064 -0.185 RESID 56 (I): CA 65.765 65.765 65.821 -0.056 RESID 56 (I): CB 38.646 38.646 37.722 0.923 RESID 56 (I): H 8.872 8.872 8.454 0.418 RESID 57 (E): N 119.951 119.951 119.447 0.504 RESID 57 (E): HA 4.034 4.034 3.977 0.057 RESID 57 (E): C 179.357 179.357 179.217 0.140 RESID 57 (E): CA 59.241 59.241 59.758 -0.517 RESID 57 (E): CB 29.226 29.226 29.405 -0.179 RESID 57 (E): H 8.024 8.024 8.034 -0.010 RESID 58 (A): N 122.402 122.402 122.899 -0.497 RESID 58 (A): HA 4.044 4.044 4.153 -0.109 RESID 58 (A): C 180.049 180.049 179.637 0.412 RESID 58 (A): CA 55.167 55.167 55.040 0.127 RESID 58 (A): CB 17.836 17.836 18.396 -0.560 RESID 58 (A): H 8.026 8.026 8.269 -0.243 RESID 59 (F): N 122.034 122.034 120.512 1.522 RESID 59 (F): HA 4.165 4.165 4.225 -0.060 RESID 59 (F): C 177.169 177.169 177.267 -0.098 RESID 59 (F): CA 61.373 61.373 61.276 0.097 RESID 59 (F): CB 39.384 39.384 39.720 -0.336 RESID 59 (F): H 8.243 8.243 8.897 -0.654 RESID 60 (K): N 117.415 117.415 119.725 -2.310 RESID 60 (K): HA 3.490 3.490 3.670 -0.180 RESID 60 (K): C 179.705 179.705 178.421 1.284 RESID 60 (K): CA 60.051 60.051 59.450 0.601 RESID 60 (K): CB 32.376 32.376 32.462 -0.086 RESID 60 (K): H 7.978 7.978 8.700 -0.722 RESID 61 (K): N 119.540 119.540 118.535 1.005 RESID 61 (K): HA 3.942 3.942 3.979 -0.037 RESID 61 (K): C 178.728 178.728 178.669 0.059 RESID 61 (K): CA 58.878 58.878 59.373 -0.495 RESID 61 (K): CB 32.626 32.626 32.306 0.320 RESID 61 (K): H 7.853 7.853 8.191 -0.338 RESID 62 (E): N 121.166 121.166 117.088 4.078 RESID 62 (E): HA 3.933 3.933 4.036 -0.103 RESID 62 (E): C 178.405 178.405 177.472 0.933 RESID 62 (E): CA 58.655 58.655 58.529 0.126 RESID 62 (E): CB 29.439 29.439 29.650 -0.211 RESID 62 (E): H 7.956 7.956 7.664 0.292 RESID 63 (I): N 117.896 117.896 116.861 1.035 RESID 63 (I): HA 3.707 3.707 4.132 -0.425 RESID 63 (I): C 177.438 177.438 176.702 0.736 RESID 63 (I): CA 61.473 61.473 60.279 1.194 RESID 63 (I): CB 36.546 36.546 38.870 -2.324 RESID 63 (I): H 7.652 7.652 7.266 0.386 RESID 64 (G): N 108.028 108.028 109.291 -1.263 RESID 64 (G): C 175.261 175.261 175.205 0.056 RESID 64 (G): CA 45.891 45.891 46.623 -0.732 RESID 64 (G): H 7.654 7.654 8.141 -0.487 RESID 65 (G): N 108.488 108.488 107.399 1.089 RESID 65 (G): C 174.844 174.844 175.447 -0.603 RESID 65 (G): CA 45.608 45.608 45.181 0.427 RESID 65 (G): H 7.817 7.817 8.107 -0.290 RESID 66 (E): N 121.078 121.078 118.679 2.399 RESID 66 (E): HA 4.167 4.167 4.128 0.039 RESID 66 (E): C 177.218 177.218 176.993 0.225 RESID 66 (E): CA 57.075 57.075 58.687 -1.612 RESID 66 (E): CB 30.015 30.015 29.607 0.408 RESID 66 (E): H 8.195 8.195 8.625 -0.430 RESID 67 (S): N 116.370 116.370 111.116 5.254 RESID 67 (S): HA 4.187 4.187 4.466 -0.279 RESID 67 (S): C 174.670 174.670 175.382 -0.712 RESID 67 (S): CA 58.875 58.875 60.042 -1.167 RESID 67 (S): CB 63.783 63.783 63.545 0.238 RESID 67 (S): H 8.205 8.205 8.221 -0.016 RESID 68 (E): N 122.388 122.388 121.922 0.466 RESID 68 (E): HA 4.173 4.173 4.033 0.140 RESID 68 (E): C 176.364 176.364 178.045 -1.681 RESID 68 (E): CA 56.734 56.734 58.828 -2.094 RESID 68 (E): CB 29.986 29.986 29.189 0.797 RESID 68 (E): H 8.170 8.170 8.846 -0.676 RESID 69 (A): N 124.265 124.265 120.706 3.559 RESID 69 (A): HA 4.212 4.212 4.354 -0.142 RESID 69 (A): C 178.042 178.042 178.570 -0.528 RESID 69 (A): CA 52.468 52.468 54.581 -2.113 RESID 69 (A): CB 19.411 19.411 18.335 1.076 RESID 69 (A): H 7.931 7.931 8.014 -0.083 RESID 70 (E): N 121.086 121.086 117.416 3.670 RESID 70 (E): HA 4.110 4.110 4.003 0.107 RESID 70 (E): C 180.047 180.047 178.101 1.946 RESID 70 (E): CA 57.325 57.325 58.586 -1.261 RESID 70 (E): CB 29.969 29.969 29.500 0.469 RESID 70 (E): H 8.447 8.447 7.681 0.766 RESID 71 (D): N 120.210 120.210 117.483 2.727 RESID 71 (D): HA 4.545 4.545 4.538 0.007 RESID 71 (D): C 176.385 176.385 176.390 -0.005 RESID 71 (D): CA 54.149 54.149 56.033 -1.884 RESID 71 (D): CB 40.756 40.756 41.494 -0.738 RESID 71 (D): H 8.308 8.308 7.536 0.772 RESID 72 (S): N 116.137 116.137 112.988 3.149 RESID 72 (S): HA 4.259 4.259 4.633 -0.374 RESID 72 (S): C 174.578 174.578 173.225 1.353 RESID 72 (S): CA 58.851 58.851 57.837 1.014 RESID 72 (S): CB 63.870 63.870 63.302 0.568 RESID 72 (S): H 7.954 7.954 7.660 0.294 RESID 73 (D): N 122.500 122.500 124.668 -2.168 RESID 73 (D): HA 4.534 4.534 4.718 -0.184 RESID 73 (D): C 176.903 176.903 176.052 0.851 RESID 73 (D): CA 54.442 54.442 54.495 -0.053 RESID 73 (D): CB 41.253 41.253 40.399 0.854 RESID 73 (D): H 8.384 8.384 8.755 -0.371 RESID 74 (K): N 123.374 123.374 120.917 2.457 RESID 74 (K): HA 4.099 4.099 4.309 -0.210 RESID 74 (K): C 177.606 177.606 178.172 -0.566 RESID 74 (K): CA 57.527 57.527 57.747 -0.220 RESID 74 (K): CB 32.115 32.115 33.580 -1.465 RESID 74 (K): H 8.338 8.338 7.557 0.781 RESID 75 (S): N 116.404 116.404 115.846 0.558 RESID 75 (S): HA 4.190 4.190 4.253 -0.063 RESID 75 (S): C 176.030 176.030 176.663 -0.633 RESID 75 (S): CA 60.560 60.560 61.066 -0.506 RESID 75 (S): CB 62.971 62.971 63.177 -0.206 RESID 75 (S): H 8.409 8.409 7.975 0.434 RESID 76 (L): N 123.753 123.753 123.189 0.564 RESID 76 (L): HA 4.121 4.121 3.998 0.123 RESID 76 (L): C 178.263 178.263 178.022 0.241 RESID 76 (L): CA 56.665 56.665 57.320 -0.655 RESID 76 (L): CB 41.538 41.538 41.715 -0.177 RESID 76 (L): H 8.068 8.068 7.627 0.441 RESID 77 (H): N 120.235 120.235 118.450 1.785 RESID 77 (H): HA 4.372 4.372 4.165 0.207 RESID 77 (H): C 177.974 177.974 177.149 0.825 RESID 77 (H): CA 58.504 58.504 60.214 -1.710 RESID 77 (H): CB 30.124 30.124 29.771 0.353 RESID 77 (H): H 7.955 7.955 8.068 -0.113 RESID 78 (V): N 121.721 121.721 120.651 1.070 RESID 78 (V): HA 3.612 3.612 3.845 -0.233 RESID 78 (V): C 177.688 177.688 177.829 -0.141 RESID 78 (V): CA 65.817 65.817 65.719 0.098 RESID 78 (V): CB 31.729 31.729 31.916 -0.188 RESID 78 (V): H 7.953 7.953 7.497 0.456 RESID 79 (M): N 119.138 119.138 118.961 0.177 RESID 79 (M): HA 3.879 3.879 3.952 -0.073 RESID 79 (M): C 180.609 180.609 177.996 2.613 RESID 79 (M): CA 59.210 59.210 59.259 -0.049 RESID 79 (M): CB 34.157 34.157 32.262 1.895 RESID 79 (M): H 8.132 8.132 8.080 0.052 RESID 80 (N): N 117.000 117.000 117.084 -0.084 RESID 80 (N): HA 4.161 4.161 4.549 -0.388 RESID 80 (N): C 178.212 178.212 177.602 0.610 RESID 80 (N): CA 56.827 56.827 56.005 0.822 RESID 80 (N): CB 38.920 38.920 37.365 1.555 RESID 80 (N): H 8.195 8.195 8.479 -0.284 RESID 81 (T): N 116.021 116.021 117.366 -1.345 RESID 81 (T): HA 3.975 3.975 4.086 -0.111 RESID 81 (T): C 175.237 175.237 176.406 -1.169 RESID 81 (T): CA 66.507 66.507 66.441 0.067 RESID 81 (T): CB 68.813 68.813 68.409 0.404 RESID 81 (T): H 7.952 7.952 7.989 -0.037 RESID 82 (L): N 119.041 119.041 120.208 -1.167 RESID 82 (L): HA 4.040 4.040 4.156 -0.116 RESID 82 (L): C 177.541 177.541 178.384 -0.843 RESID 82 (L): CA 56.468 56.468 57.644 -1.175 RESID 82 (L): CB 42.247 42.247 41.837 0.410 RESID 82 (L): H 7.655 7.655 7.617 0.038 RESID 83 (I): N 118.063 118.063 115.243 2.820 RESID 83 (I): HA 3.805 3.805 3.989 -0.184 RESID 83 (I): C 176.681 176.681 178.219 -1.538 RESID 83 (I): CA 63.188 63.188 63.615 -0.427 RESID 83 (I): CB 37.939 37.939 38.535 -0.596 RESID 83 (I): H 7.455 7.455 7.207 0.248 RESID 84 (H): N 116.118 116.118 116.370 -0.252 RESID 84 (H): HA 4.568 4.568 4.442 0.126 RESID 84 (H): C 175.568 175.568 175.542 0.026 RESID 84 (H): CA 58.425 58.425 58.914 -0.489 RESID 84 (H): CB 31.801 31.801 30.839 0.962 RESID 84 (H): H 7.168 7.168 8.835 -1.667 RESID 85 (D): N 122.411 122.411 119.879 2.532 RESID 85 (D): HA 4.546 4.546 4.735 -0.189 RESID 85 (D): C 175.527 175.527 176.853 -1.326 RESID 85 (D): CA 53.215 53.215 53.410 -0.195 RESID 85 (D): CB 40.936 40.936 40.751 0.185 RESID 85 (D): H 8.576 8.576 8.019 0.557 RESID 86 (Q): N 122.561 122.561 126.796 -4.235 RESID 86 (Q): HA 4.077 4.077 4.244 -0.167 RESID 86 (Q): C 178.518 178.518 178.234 0.284 RESID 86 (Q): CA 57.816 57.816 58.682 -0.866 RESID 86 (Q): CB 29.165 29.165 28.823 0.342 RESID 86 (Q): H 8.715 8.715 8.484 0.231 RESID 87 (E): N 121.616 121.616 120.342 1.274 RESID 87 (E): HA 4.042 4.042 3.731 0.311 RESID 87 (E): C 178.154 178.154 178.247 -0.093 RESID 87 (E): CA 59.051 59.051 59.676 -0.625 RESID 87 (E): CB 29.231 29.231 29.012 0.219 RESID 87 (E): H 8.073 8.073 7.887 0.186 RESID 88 (K): N 119.006 119.006 119.295 -0.289 RESID 88 (K): HA 3.754 3.754 4.058 -0.304 RESID 88 (K): C 177.129 177.129 178.605 -1.476 RESID 88 (K): CA 59.721 59.721 59.178 0.543 RESID 88 (K): CB 32.253 32.253 32.239 0.014 RESID 88 (K): H 7.525 7.525 8.359 -0.834 RESID 89 (A): N 121.945 121.945 121.598 0.347 RESID 89 (A): HA 3.734 3.734 4.071 -0.337 RESID 89 (A): C 177.545 177.545 179.003 -1.458 RESID 89 (A): CA 55.977 55.977 55.234 0.743 RESID 89 (A): CB 18.763 18.763 18.060 0.703 RESID 89 (A): H 8.472 8.472 7.990 0.482 RESID 90 (K): N 117.743 117.743 118.940 -1.197 RESID 90 (K): HA 4.015 4.015 2.581 1.434 RESID 90 (K): C 177.667 177.667 178.430 -0.763 RESID 90 (K): CA 58.703 58.703 58.649 0.054 RESID 90 (K): CB 32.779 32.779 31.412 1.367 RESID 90 (K): H 6.684 6.684 7.553 -0.869 RESID 91 (I): N 117.216 117.216 118.715 -1.499 RESID 91 (I): HA 3.414 3.414 3.621 -0.207 RESID 91 (I): C 178.422 178.422 177.932 0.490 RESID 91 (I): CA 64.094 64.094 65.307 -1.213 RESID 91 (I): CB 37.481 37.481 37.832 -0.351 RESID 91 (I): H 7.196 7.196 7.336 -0.140 RESID 92 (Y): N 122.201 122.201 120.922 1.279 RESID 92 (Y): HA 4.047 4.047 4.065 -0.018 RESID 92 (Y): C 177.726 177.726 177.500 0.226 RESID 92 (Y): CA 61.771 61.771 61.607 0.164 RESID 92 (Y): CB 39.295 39.295 38.421 0.874 RESID 92 (Y): H 8.466 8.466 7.903 0.563 RESID 93 (M): N 117.420 117.420 119.680 -2.260 RESID 93 (M): HA 3.896 3.896 3.935 -0.039 RESID 93 (M): C 180.221 180.221 177.782 2.439 RESID 93 (M): CA 57.586 57.586 58.241 -0.655 RESID 93 (M): CB 30.854 30.854 32.203 -1.349 RESID 93 (M): H 8.269 8.269 8.753 -0.484 RESID 94 (L): N 125.183 125.183 120.498 4.685 RESID 94 (L): HA 3.826 3.826 3.884 -0.058 RESID 94 (L): C 177.787 177.787 178.208 -0.421 RESID 94 (L): CA 58.729 58.729 58.578 0.151 RESID 94 (L): CB 42.188 42.188 41.485 0.703 RESID 94 (L): H 8.733 8.733 8.208 0.525 RESID 95 (N): N 121.517 121.517 118.552 2.965 RESID 95 (N): HA 4.184 4.184 4.325 -0.141 RESID 95 (N): C 178.481 178.481 177.870 0.611 RESID 95 (N): CA 56.312 56.312 56.035 0.277 RESID 95 (N): H 8.951 8.951 8.242 0.709 RESID 96 (F): N 122.778 122.778 121.732 1.046 RESID 96 (F): HA 4.341 4.341 4.144 0.197 RESID 96 (F): C 177.925 177.925 176.986 0.939 RESID 96 (F): CA 62.427 62.427 61.641 0.786 RESID 96 (F): H 8.454 8.454 8.474 -0.020 RESID 97 (T): N 117.115 117.115 116.675 0.440 RESID 97 (T): HA 3.369 3.369 3.777 -0.408 RESID 97 (T): C 176.185 176.185 176.890 -0.705 RESID 97 (T): CA 68.090 68.090 66.900 1.190 RESID 97 (T): CB 68.087 68.087 68.359 -0.272 RESID 97 (T): H 8.209 8.209 8.554 -0.345 RESID 98 (M): N 119.373 119.373 120.489 -1.116 RESID 98 (M): HA 4.360 4.360 4.370 -0.010 RESID 98 (M): C 177.887 177.887 178.647 -0.760 RESID 98 (M): CA 58.143 58.143 58.099 0.044 RESID 98 (M): CB 31.948 31.948 31.485 0.463 RESID 98 (M): H 8.958 8.958 8.951 0.007 RESID 99 (S): N 114.517 114.517 116.517 -2.000 RESID 99 (S): HA 4.043 4.043 4.109 -0.066 RESID 99 (S): C 176.195 176.195 176.860 -0.665 RESID 99 (S): CA 62.481 62.481 62.003 0.478 RESID 99 (S): CB 62.692 62.692 62.821 -0.129 RESID 99 (S): H 7.708 7.708 8.045 -0.337 RESID 100 (L): N 125.126 125.126 124.001 1.125 RESID 100 (L): HA 3.913 3.913 4.026 -0.113 RESID 100 (L): C 177.327 177.327 178.321 -0.994 RESID 100 (L): CA 58.005 58.005 57.364 0.641 RESID 100 (L): CB 41.841 41.841 41.724 0.117 RESID 100 (L): H 7.277 7.277 7.696 -0.419 RESID 101 (Y): N 120.940 120.940 120.076 0.864 RESID 101 (Y): HA 4.143 4.143 4.150 -0.007 RESID 101 (Y): C 176.784 176.784 177.531 -0.747 RESID 101 (Y): CA 61.543 61.543 61.462 0.081 RESID 101 (Y): CB 40.909 40.909 38.473 2.436 RESID 101 (Y): H 8.858 8.858 8.818 0.040 RESID 102 (N): N 119.067 119.067 117.449 1.618 RESID 102 (N): HA 4.116 4.116 4.196 -0.080 RESID 102 (N): C 178.713 178.713 177.256 1.457 RESID 102 (N): CA 55.734 55.734 55.923 -0.189 RESID 102 (N): H 8.700 8.700 8.918 -0.218 RESID 103 (E): N 119.558 119.558 120.416 -0.858 RESID 103 (E): HA 3.944 3.944 3.931 0.013 RESID 103 (E): C 179.012 179.012 178.893 0.119 RESID 103 (E): CA 59.506 59.506 59.780 -0.274 RESID 103 (E): CB 29.349 29.349 29.583 -0.234 RESID 103 (E): H 7.599 7.599 8.273 -0.674 RESID 104 (K): N 120.218 120.218 118.378 1.840 RESID 104 (K): HA 4.051 4.051 4.017 0.034 RESID 104 (K): C 178.477 178.477 178.999 -0.522 RESID 104 (K): CA 56.534 56.534 58.507 -1.973 RESID 104 (K): CB 29.108 29.108 32.328 -3.220 RESID 104 (K): H 8.311 8.311 7.832 0.479 RESID 105 (L): N 122.110 122.110 119.714 2.396 RESID 105 (L): HA 3.774 3.774 3.848 -0.074 RESID 105 (L): C 180.224 180.224 178.591 1.633 RESID 105 (L): CA 58.148 58.148 57.736 0.412 RESID 105 (L): CB 42.394 42.394 41.294 1.100 RESID 105 (L): H 8.604 8.604 8.145 0.459 RESID 106 (K): N 119.031 119.031 119.220 -0.189 RESID 106 (K): HA 4.035 4.035 3.747 0.288 RESID 106 (K): C 178.496 178.496 178.951 -0.455 RESID 106 (K): CA 59.820 59.820 59.588 0.232 RESID 106 (K): CB 31.956 31.956 32.257 -0.301 RESID 106 (K): H 7.339 7.339 8.047 -0.708 RESID 107 (Q): N 121.417 121.417 117.688 3.729 RESID 107 (Q): HA 3.744 3.744 3.804 -0.060 RESID 107 (Q): C 178.103 178.103 178.706 -0.603 RESID 107 (Q): CA 58.582 58.582 58.228 0.354 RESID 107 (Q): CB 26.969 26.969 28.273 -1.304 RESID 107 (Q): H 7.590 7.590 7.401 0.189 RESID 108 (L): N 120.629 120.629 118.289 2.340 RESID 108 (L): HA 3.806 3.806 4.445 -0.639 RESID 108 (L): C 178.978 178.978 178.275 0.703 RESID 108 (L): CA 58.306 58.306 57.412 0.894 RESID 108 (L): CB 42.112 42.112 41.683 0.429 RESID 108 (L): H 8.450 8.450 7.327 1.123 RESID 109 (K): N 119.584 119.584 117.505 2.079 RESID 109 (K): HA 4.166 4.166 4.077 0.089 RESID 109 (K): C 177.859 177.859 177.102 0.757 RESID 109 (K): CA 58.746 58.746 58.731 0.015 RESID 109 (K): CB 32.637 32.637 32.707 -0.070 RESID 109 (K): H 7.295 7.295 7.707 -0.412 RESID 110 (D): N 116.950 116.950 113.245 3.705 RESID 110 (D): HA 4.604 4.604 4.935 -0.331 RESID 110 (D): C 177.157 177.157 175.026 2.131 RESID 110 (D): CA 55.768 55.768 54.292 1.476 RESID 110 (D): CB 42.724 42.724 43.502 -0.778 RESID 110 (D): H 7.807 7.807 7.663 0.144 RESID 111 (G): N 114.046 114.046 110.187 3.859 RESID 111 (G): CA 41.845 41.845 44.255 -2.409 RESID 111 (G): H 8.554 8.554 7.422 1.132 RESID 112 (P): HA 4.552 4.552 4.126 0.426 RESID 112 (P): C 174.967 174.967 175.829 -0.862 RESID 112 (P): CA 61.222 61.222 62.737 -1.516 RESID 112 (P): CB 35.056 35.056 32.323 2.733 RESID 113 (W): N 123.139 123.139 123.340 -0.201 RESID 113 (W): HA 4.650 4.650 4.868 -0.218 RESID 113 (W): C 174.604 174.604 175.175 -0.571 RESID 113 (W): CA 58.154 58.154 56.633 1.521 RESID 113 (W): CB 27.048 27.048 31.341 -4.293 RESID 113 (W): H 8.671 8.671 8.591 0.080 RESID 114 (D): N 121.440 121.440 118.194 3.246 RESID 114 (D): HA 4.930 4.930 4.789 0.141 RESID 114 (D): C 176.979 176.979 176.189 0.790 RESID 114 (D): CA 52.223 52.223 52.564 -0.341 RESID 114 (D): CB 43.192 43.192 42.388 0.804 RESID 114 (D): H 6.950 6.950 8.081 -1.131 RESID 115 (V): N 118.386 118.386 120.346 -1.960 RESID 115 (V): HA 3.825 3.825 3.800 0.025 RESID 115 (V): C 177.760 177.760 178.095 -0.335 RESID 115 (V): CA 65.611 65.611 65.298 0.313 RESID 115 (V): CB 31.657 31.657 32.033 -0.376 RESID 115 (V): H 8.181 8.181 8.391 -0.210 RESID 116 (M): N 120.354 120.354 118.612 1.742 RESID 116 (M): HA 4.284 4.284 4.155 0.129 RESID 116 (M): C 179.336 179.336 178.229 1.107 RESID 116 (M): CA 57.392 57.392 58.818 -1.426 RESID 116 (M): CB 30.450 30.450 32.231 -1.781 RESID 116 (M): H 7.661 7.661 7.943 -0.282 RESID 117 (L): N 125.774 125.774 120.085 5.689 RESID 117 (L): HA 4.129 4.129 4.044 0.085 RESID 117 (L): C 178.399 178.399 178.033 0.366 RESID 117 (L): CA 58.353 58.353 58.222 0.131 RESID 117 (L): CB 40.392 40.392 41.615 -1.223 RESID 117 (L): H 8.179 8.179 9.042 -0.863 RESID 118 (K): N 118.471 118.471 119.447 -0.976 RESID 118 (K): HA 3.824 3.824 3.911 -0.087 RESID 118 (K): C 178.259 178.259 179.066 -0.807 RESID 118 (K): CA 60.497 60.497 60.273 0.224 RESID 118 (K): CB 32.355 32.355 32.469 -0.114 RESID 118 (K): H 7.359 7.359 7.718 -0.359 RESID 119 (R): N 117.838 117.838 118.502 -0.664 RESID 119 (R): HA 4.158 4.158 4.305 -0.147 RESID 119 (R): C 180.132 180.132 179.108 1.024 RESID 119 (R): CA 59.535 59.535 59.358 0.177 RESID 119 (R): CB 29.994 29.994 30.328 -0.334 RESID 119 (R): H 8.316 8.316 8.020 0.296 RESID 120 (S): N 117.258 117.258 117.230 0.028 RESID 120 (S): HA 4.374 4.374 4.229 0.145 RESID 120 (S): C 176.034 176.034 176.790 -0.756 RESID 120 (S): CA 62.728 62.728 61.986 0.742 RESID 120 (S): CB 63.050 63.050 63.020 0.029 RESID 120 (S): H 8.598 8.598 8.165 0.433 RESID 121 (L): N 125.307 125.307 121.709 3.598 RESID 121 (L): HA 4.192 4.192 4.140 0.052 RESID 121 (L): C 179.621 179.621 178.832 0.789 RESID 121 (L): CA 58.894 58.894 57.984 0.909 RESID 121 (L): CB 41.188 41.188 41.541 -0.353 RESID 121 (L): H 8.250 8.250 8.120 0.130 RESID 122 (W): N 120.444 120.444 119.698 0.746 RESID 122 (W): HA 4.368 4.368 4.352 0.016 RESID 122 (W): C 176.943 176.943 178.695 -1.752 RESID 122 (W): CA 61.452 61.452 61.669 -0.217 RESID 122 (W): CB 29.823 29.823 29.188 0.635 RESID 122 (W): H 7.873 7.873 7.701 0.172 RESID 123 (C): N 120.188 120.188 119.322 0.866 RESID 123 (C): HA 4.264 4.264 4.165 0.099 RESID 123 (C): C 176.875 176.875 177.149 -0.274 RESID 123 (C): CA 60.573 60.573 63.030 -2.457 RESID 123 (C): CB 25.642 25.642 27.711 -2.069 RESID 123 (C): H 8.271 8.271 8.086 0.185 RESID 124 (C): N 116.760 116.760 119.465 -2.705 RESID 124 (C): HA 3.880 3.880 4.057 -0.177 RESID 124 (C): C 175.810 175.810 177.072 -1.262 RESID 124 (C): CA 65.646 65.646 65.279 0.367 RESID 124 (C): CB 28.069 28.069 27.530 0.539 RESID 124 (C): H 8.208 8.208 8.188 0.020 RESID 125 (I): N 121.167 121.167 121.004 0.163 RESID 125 (I): HA 3.580 3.580 3.753 -0.173 RESID 125 (I): C 179.302 179.302 177.709 1.593 RESID 125 (I): CA 67.663 67.663 65.993 1.670 RESID 125 (I): CB 37.988 37.988 37.470 0.518 RESID 125 (I): H 8.073 8.073 8.450 -0.377 RESID 126 (D): N 124.812 124.812 120.376 4.436 RESID 126 (D): HA 4.622 4.622 4.519 0.103 RESID 126 (D): C 178.091 178.091 179.057 -0.966 RESID 126 (D): CA 58.885 58.885 57.247 1.638 RESID 126 (D): CB 40.408 40.408 40.406 0.002 RESID 126 (D): H 8.778 8.778 7.813 0.965 RESID 127 (L): N 122.531 122.531 120.078 2.453 RESID 127 (L): HA 3.841 3.841 3.807 0.034 RESID 127 (L): C 179.582 179.582 178.942 0.640 RESID 127 (L): CA 58.632 58.632 57.848 0.784 RESID 127 (L): CB 42.680 42.680 41.605 1.075 RESID 127 (L): H 8.888 8.888 7.453 1.435 RESID 128 (I): N 121.311 121.311 118.344 2.967 RESID 128 (I): HA 3.938 3.938 3.729 0.209 RESID 128 (I): C 176.725 176.725 177.989 -1.264 RESID 128 (I): CA 60.922 60.922 64.714 -3.792 RESID 128 (I): CB 38.971 38.971 37.369 1.602 RESID 128 (I): H 7.469 7.469 7.927 -0.458 RESID 129 (N): N 122.727 122.727 117.942 4.785 RESID 129 (N): HA 4.582 4.582 4.370 0.212 RESID 129 (N): C 177.132 177.132 177.491 -0.359 RESID 129 (N): CA 52.982 52.982 56.452 -3.470 RESID 129 (N): CB 38.792 38.792 38.547 0.245 RESID 129 (N): H 8.173 8.173 8.336 -0.163 RESID 130 (I): N 120.527 120.527 122.180 -1.653 RESID 130 (I): HA 4.305 4.305 2.757 1.548 RESID 130 (I): C 175.796 175.796 177.417 -1.621 RESID 130 (I): CA 61.246 61.246 63.453 -2.207 RESID 130 (I): CB 38.797 38.797 37.043 1.754 RESID 130 (I): H 8.096 8.096 7.441 0.655 RESID 131 (D): N 122.165 122.165 122.171 -0.006 RESID 131 (D): HA 4.416 4.416 4.087 0.329 RESID 131 (D): C 176.750 176.750 178.540 -1.790 RESID 131 (D): CA 55.955 55.955 57.924 -1.969 RESID 131 (D): CB 41.117 41.117 40.647 0.470 RESID 131 (D): H 8.157 8.157 7.686 0.471 RESID 132 (K): N 119.537 119.537 117.913 1.624 RESID 132 (K): HA 4.373 4.373 3.968 0.405 RESID 132 (K): C 176.405 176.405 178.187 -1.782 RESID 132 (K): CA 55.699 55.699 59.237 -3.538 RESID 132 (K): CB 32.822 32.822 32.207 0.615 RESID 132 (K): H 8.023 8.023 7.566 0.457 RESID 133 (L): N 120.242 120.242 119.984 0.258 RESID 133 (L): HA 4.158 4.158 4.290 -0.132 RESID 133 (L): C 178.449 178.449 179.795 -1.346 RESID 133 (L): CA 57.538 57.538 58.058 -0.520 RESID 133 (L): CB 41.572 41.572 42.790 -1.218 RESID 133 (L): H 8.024 8.024 7.612 0.412 RESID 134 (Q): N 117.985 117.985 118.250 -0.265 RESID 134 (Q): HA 4.018 4.018 3.843 0.175 RESID 134 (Q): C 179.500 179.500 177.070 2.430 RESID 134 (Q): CA 58.175 58.175 57.868 0.307 RESID 134 (Q): CB 29.102 29.102 28.236 0.866 RESID 134 (Q): H 8.536 8.536 8.227 0.309 RESID 135 (W): N 115.550 115.550 116.067 -0.517 RESID 135 (W): HA 4.991 4.991 4.918 0.073 RESID 135 (W): C 175.170 175.170 175.401 -0.231 RESID 135 (W): CA 59.426 59.426 56.070 3.356 RESID 135 (W): CB 26.894 26.894 28.283 -1.389 RESID 135 (W): H 7.727 7.727 7.450 0.277 RESID 136 (K): N 119.841 119.841 120.454 -0.613 RESID 136 (K): HA 3.830 3.830 4.052 -0.222 RESID 136 (K): C 178.330 178.330 178.823 -0.493 RESID 136 (K): CA 60.194 60.194 60.319 -0.126 RESID 136 (K): CB 32.902 32.902 32.438 0.464 RESID 136 (K): H 6.580 6.580 7.718 -1.138 RESID 137 (E): N 115.250 115.250 116.392 -1.142 RESID 137 (E): HA 4.177 4.177 4.152 0.025 RESID 137 (E): C 176.698 176.698 177.156 -0.458 RESID 137 (E): CA 57.766 57.766 58.448 -0.682 RESID 137 (E): CB 29.221 29.221 29.380 -0.159 RESID 137 (E): H 8.549 8.549 8.771 -0.222 RESID 138 (N): N 116.578 116.578 115.479 1.099 RESID 138 (N): HA 4.943 4.943 4.741 0.202 RESID 138 (N): C 173.448 173.448 174.396 -0.948 RESID 138 (N): CA 52.681 52.681 53.480 -0.799 RESID 138 (N): CB 40.833 40.833 39.472 1.361 RESID 138 (N): H 8.337 8.337 7.700 0.637 RESID 139 (I): N 120.835 120.835 120.214 0.621 RESID 139 (I): HA 4.339 4.339 4.318 0.021 RESID 139 (I): C 175.219 175.219 175.345 -0.126 RESID 139 (I): CA 60.867 60.867 60.444 0.423 RESID 139 (I): CB 40.270 40.270 40.075 0.195 RESID 139 (I): H 7.138 7.138 7.320 -0.182 RESID 140 (M): N 123.319 123.319 121.990 1.329 RESID 140 (M): HA 4.324 4.324 4.541 -0.217 RESID 140 (M): C 177.931 177.931 177.322 0.609 RESID 140 (M): CA 58.511 58.511 55.418 3.093 RESID 140 (M): CB 65.156 65.156 64.254 0.902 RESID 140 (M): H 8.714 8.714 8.257 0.457 RESID 141 (L): N 120.610 120.610 123.590 -2.980 RESID 141 (L): HA 4.047 4.047 4.072 -0.025 RESID 141 (L): C 177.281 177.281 178.725 -1.444 RESID 141 (L): CA 58.362 58.362 58.302 0.060 RESID 141 (L): H 8.333 8.333 8.948 -0.615 RESID 142 (D): N 121.268 121.268 120.506 0.762 RESID 142 (D): HA 4.415 4.415 4.664 -0.249 RESID 142 (D): C 175.916 175.916 178.052 -2.136 RESID 142 (D): CA 54.678 54.678 57.940 -3.262 RESID 142 (D): CB 68.329 68.329 68.209 0.120 RESID 142 (D): H 8.199 8.199 8.411 -0.212 RESID 143 (L): N 120.218 120.218 122.376 -2.158 RESID 143 (L): HA 4.108 4.108 4.173 -0.065 RESID 143 (L): C 176.205 176.205 178.942 -2.737 RESID 143 (L): CA 57.314 57.314 58.234 -0.921 RESID 143 (L): CB 39.700 39.700 40.871 -1.171 RESID 143 (L): H 7.858 7.858 8.073 -0.215 RESID 144 (I): N 121.582 121.582 126.136 -4.554 RESID 144 (I): HA 4.083 4.083 3.748 0.335 RESID 144 (I): C 177.130 177.130 177.930 -0.800 RESID 144 (I): CA 60.697 60.697 66.518 -5.821 RESID 144 (I): CB 38.565 38.565 37.551 1.014 RESID 144 (I): H 7.948 7.948 8.023 -0.075 RESID 145 (E): N 120.974 120.974 121.962 -0.988 RESID 145 (E): HA 4.049 4.049 4.189 -0.140 RESID 145 (E): C 179.664 179.664 178.816 0.848 RESID 145 (E): CA 59.673 59.673 59.574 0.099 RESID 145 (E): CB 29.521 29.521 29.662 -0.141 RESID 145 (E): H 7.869 7.869 7.856 0.013 RESID 146 (Q): N 118.520 118.520 121.010 -2.490 RESID 146 (Q): HA 4.034 4.034 3.997 0.037 RESID 146 (Q): C 178.820 178.820 177.528 1.292 RESID 146 (Q): CA 58.720 58.720 59.924 -1.204 RESID 146 (Q): CB 29.312 29.312 28.508 0.804 RESID 146 (Q): H 8.407 8.407 7.526 0.881 RESID 147 (G): N 108.998 108.998 109.604 -0.606 RESID 147 (G): HA 3.471 3.471 3.715 -0.244 RESID 147 (G): C 175.794 175.794 176.457 -0.663 RESID 147 (G): CA 47.525 47.525 48.120 -0.595 RESID 147 (G): CB 41.801 41.801 41.436 0.365 RESID 147 (G): H 8.059 8.059 7.501 0.558 RESID 148 (D): N 124.022 124.022 118.749 5.273 RESID 148 (D): HA 4.342 4.342 4.140 0.202 RESID 148 (D): C 175.607 175.607 178.545 -2.938 RESID 148 (D): CA 57.252 57.252 57.405 -0.153 RESID 148 (D): CB 39.918 39.918 40.386 -0.468 RESID 148 (D): H 8.522 8.522 8.384 0.138 RESID 149 (E): N 121.333 121.333 119.904 1.429 RESID 149 (E): HA 4.008 4.008 3.956 0.052 RESID 149 (E): C 175.652 175.652 178.776 -3.124 RESID 149 (E): CA 59.394 59.394 59.597 -0.203 RESID 149 (E): CB 32.048 32.048 32.261 -0.213 RESID 149 (E): H 7.768 7.768 8.114 -0.346 RESID 150 (L): N 120.820 120.820 119.134 1.686 RESID 150 (L): HA 3.718 3.718 4.076 -0.358 RESID 150 (L): C 179.476 179.476 179.521 -0.045 RESID 150 (L): CA 57.656 57.656 57.886 -0.230 RESID 150 (L): CB 28.936 28.936 29.602 -0.666 RESID 150 (L): H 8.113 8.113 7.232 0.881 RESID 151 (Q): N 118.698 118.698 119.256 -0.558 RESID 151 (Q): HA 3.990 3.990 3.664 0.326 RESID 151 (Q): C 178.418 178.418 177.359 1.059 RESID 151 (Q): CA 58.570 58.570 59.806 -1.236 RESID 151 (Q): CB 38.409 38.409 37.479 0.930 RESID 151 (Q): H 8.282 8.282 7.582 0.700 RESID 152 (E): N 120.750 120.750 120.052 0.698 RESID 152 (E): HA 4.035 4.035 3.973 0.062 RESID 152 (E): C 178.916 178.916 178.850 0.066 RESID 152 (E): CA 59.223 59.223 59.391 -0.168 RESID 152 (E): CB 29.322 29.322 29.158 0.164 RESID 152 (E): H 7.499 7.499 8.290 -0.791 RESID 153 (V): N 120.317 120.317 120.570 -0.253 RESID 153 (V): HA 3.695 3.695 3.803 -0.108 RESID 153 (V): C 178.846 178.846 178.321 0.525 RESID 153 (V): CA 65.832 65.832 66.490 -0.658 RESID 153 (V): CB 31.921 31.921 31.789 0.132 RESID 153 (V): H 7.763 7.763 8.213 -0.450 RESID 154 (L): N 121.374 121.374 119.880 1.494 RESID 154 (L): HA 3.917 3.917 3.991 -0.074 RESID 154 (L): C 178.836 178.836 178.525 0.311 RESID 154 (L): CA 57.439 57.439 58.519 -1.080 RESID 154 (L): CB 41.797 41.797 41.148 0.649 RESID 154 (L): H 7.731 7.731 8.020 -0.289 RESID 155 (A): N 121.695 121.695 124.005 -2.310 RESID 155 (A): HA 4.145 4.145 3.836 0.309 RESID 155 (A): C 179.502 179.502 180.088 -0.586 RESID 155 (A): CA 54.175 54.175 55.498 -1.323 RESID 155 (A): CB 18.499 18.499 18.702 -0.203 RESID 155 (A): H 7.896 7.896 7.672 0.224 RESID 156 (M): N 117.652 117.652 118.467 -0.815 RESID 156 (M): HA 4.228 4.228 3.971 0.257 RESID 156 (M): C 177.366 177.366 178.927 -1.561 RESID 156 (M): CA 57.306 57.306 58.998 -1.692 RESID 156 (M): CB 32.373 32.373 32.606 -0.233 RESID 156 (M): H 7.778 7.778 8.312 -0.534 RESID 157 (N): N 117.853 117.853 118.312 -0.459 RESID 157 (N): HA 4.588 4.588 4.230 0.358 RESID 157 (N): C 175.211 175.211 177.144 -1.933 RESID 157 (N): CA 54.068 54.068 57.194 -3.126 RESID 157 (N): CB 39.125 39.125 38.322 0.803 RESID 157 (N): H 8.009 8.009 8.247 -0.238 RESID 158 (N): N 117.684 117.684 117.291 0.393 RESID 158 (N): HA 4.612 4.612 4.324 0.288 RESID 158 (N): C 174.669 174.669 177.303 -2.634 RESID 158 (N): CA 53.554 53.554 56.046 -2.492 RESID 158 (N): CB 39.343 39.343 37.951 1.392 RESID 158 (N): H 7.951 7.951 8.794 -0.843 RESID 159 (N): N 119.399 119.399 117.195 2.204 RESID 159 (N): HA 4.583 4.583 4.410 0.173 RESID 159 (N): C 175.563 175.563 177.736 -2.173 RESID 159 (N): CA 53.901 53.901 56.544 -2.643 RESID 159 (N): CB 38.425 38.425 38.035 0.390 RESID 159 (N): H 8.319 8.319 7.566 0.753 RESID 160 (S): N 115.453 115.453 116.843 -1.390 RESID 160 (S): HA 4.324 4.324 4.069 0.255 RESID 160 (S): C 174.952 174.952 177.063 -2.111 RESID 160 (S): CA 58.851 58.851 61.241 -2.390 RESID 160 (S): CB 63.704 63.704 62.883 0.821 RESID 160 (S): H 8.297 8.297 7.375 0.922 RESID 161 (G): N 110.851 110.851 105.930 4.921 RESID 161 (G): HA 4.146 4.146 4.036 0.110 RESID 161 (G): C 173.974 173.974 176.809 -2.835 RESID 161 (G): CA 45.348 45.348 47.845 -2.497 RESID 161 (G): CB 42.245 42.245 41.917 0.328 RESID 161 (G): H 8.328 8.328 8.097 0.231 RESID 162 (E): N 120.859 120.859 116.984 3.875 RESID 162 (E): HA 4.211 4.211 4.200 0.011 RESID 162 (E): C 177.522 177.522 177.725 -0.203 RESID 162 (E): CA 56.065 56.065 58.833 -2.768 RESID 162 (E): CB 29.852 29.852 29.010 0.842 RESID 162 (E): H 8.244 8.244 7.707 0.537 RESID 163 (L): N 124.226 124.226 118.025 6.201 RESID 163 (L): HA 3.889 3.889 4.274 -0.385 RESID 163 (L): C 178.043 178.043 177.003 1.040 RESID 163 (L): CA 57.163 57.163 54.773 2.390 RESID 163 (L): CB 41.840 41.840 42.234 -0.394 RESID 163 (L): H 8.337 8.337 7.721 0.616 RESID 164 (D): N 116.994 116.994 119.007 -2.013 RESID 164 (D): HA 4.327 4.327 4.289 0.038 RESID 164 (D): C 176.423 176.423 176.819 -0.396 RESID 164 (D): CA 55.427 55.427 54.608 0.819 RESID 164 (D): H 8.188 8.188 7.802 0.386 RESID 165 (D): N 118.967 118.967 118.546 0.421 RESID 165 (D): HA 4.443 4.443 4.513 -0.070 RESID 165 (D): C 175.654 175.654 176.311 -0.657 RESID 165 (D): CA 54.707 54.707 55.013 -0.306 RESID 165 (D): CB 40.973 40.973 41.182 -0.209 RESID 165 (D): H 7.701 7.701 7.857 -0.156 RESID 166 (I): N 122.002 122.002 119.924 2.078 RESID 166 (I): HA 4.049 4.049 3.987 0.062 RESID 166 (I): C 175.180 175.180 175.231 -0.051 RESID 166 (I): CA 60.396 60.396 59.869 0.527 RESID 166 (I): CB 39.185 39.185 37.302 1.883 RESID 166 (I): H 7.388 7.388 7.361 0.027 N HA C CA CB H RESID 3 (S): 2.417 -0.156 0.070 -0.165 -0.124 -0.391 RESID 4 (N): 3.638 -0.075 -0.818 -0.769 0.029 0.251 RESID 5 (A): 0.068 -0.288 -0.385 0.567 -0.538 1.209 RESID 6 (A): -3.629 -0.233 0.808 0.278 -0.075 0.506 RESID 7 (R): 1.704 -0.266 0.982 -0.189 -0.823 -0.184 RESID 8 (V): 4.396 -0.548 -0.599 1.887 0.408 0.301 RESID 9 (V): -0.660 -0.208 -0.380 0.094 0.389 0.601 RESID 10 (A): 1.227 -0.096 -2.652 -0.076 -0.504 -0.443 RESID 11 (T): 1.686 -0.169 -0.961 -0.015 -0.151 -0.389 RESID 12 (A): 1.243 -0.111 0.012 0.771 0.636 0.216 RESID 13 (K): 0.175 -0.128 1.793 -0.210 -0.044 0.275 RESID 14 (D): 2.559 -0.048 1.111 0.661 -0.436 -0.023 RESID 15 (F): 1.398 0.104 0.563 0.772 -1.526 0.347 RESID 16 (D): 1.831 -0.435 0.707 0.675 1.236 0.443 RESID 17 (K): -1.623 -0.080 0.653 0.020 -0.081 0.140 RESID 18 (V): -6.831 0.455 0.124 -2.187 -0.791 -0.138 RESID 19 (G): 1.076 ----- 0.423 0.475 ----- -0.017 RESID 20 (L): 2.259 0.315 0.960 -0.455 0.253 -0.224 RESID 21 (G): -1.651 ----- 0.277 -0.086 ----- 0.083 RESID 22 (I): -0.798 0.189 -1.478 -3.507 -2.021 0.357 RESID 23 (I): 0.419 -0.075 -0.069 2.110 0.190 -0.650 RESID 24 (G): -4.535 ----- -0.722 0.915 ----- -0.351 RESID 25 (Y): 0.146 0.002 -1.096 0.356 0.275 -0.300 RESID 26 (Y): 0.119 0.003 0.715 1.913 -0.682 0.065 RESID 27 (L): -0.937 0.509 0.087 0.188 1.534 0.383 RESID 28 (Q): 1.290 -0.158 -0.947 1.696 0.416 -0.146 RESID 29 (L): 0.793 -0.122 1.643 0.895 0.693 0.716 RESID 30 (Y): -0.211 0.282 -1.339 -1.125 1.473 0.005 RESID 31 (A): 0.665 -0.218 -0.333 0.603 0.071 0.632 RESID 32 (V): -2.264 -0.182 -0.983 0.563 0.090 0.366 RESID 33 (E): -0.314 -0.212 0.927 0.408 -0.504 -0.111 RESID 34 (L): -0.105 -0.246 0.797 -0.321 0.536 1.078 RESID 35 (I): 2.334 0.072 -0.105 0.092 1.287 0.670 RESID 36 (L): -3.475 -0.095 0.094 -1.207 -1.153 0.763 RESID 37 (S): 2.911 -0.061 -1.261 0.897 -0.024 -0.299 RESID 38 (E): 0.822 0.152 -1.204 -1.381 0.546 -0.269 RESID 39 (E): 3.885 -0.139 0.330 0.005 -0.082 -0.068 RESID 40 (D): 1.022 -0.235 -0.176 -0.609 -1.727 0.249 RESID 41 (R): -2.273 -0.170 0.907 -0.667 -1.376 -1.055 RESID 42 (S): 1.228 -0.394 0.326 0.999 0.079 0.175 RESID 43 (Q): -0.059 0.036 0.414 -0.454 -0.840 0.284 RESID 44 (E): 0.236 -0.173 0.924 0.900 -0.550 0.296 RESID 45 (M): 3.637 0.227 -0.610 -1.726 -0.134 -0.199 RESID 46 (T): 3.837 -0.336 0.276 0.379 -0.135 -0.540 RESID 47 (A): 0.812 -0.126 0.265 0.391 -0.506 0.419 RESID 48 (L): 1.468 0.134 -0.490 0.168 -0.425 -0.029 RESID 49 (A): 0.538 -0.046 -0.671 0.667 -1.062 0.414 RESID 50 (T): -1.431 -0.122 -0.652 -0.426 0.399 0.192 RESID 51 (E): 1.528 0.185 0.923 0.016 0.021 0.015 RESID 52 (L): 2.436 -0.123 -0.185 0.314 0.272 1.242 RESID 53 (L): 0.228 0.161 1.014 0.462 0.291 0.753 RESID 54 (D): 2.076 0.020 0.880 0.294 -0.326 0.108 RESID 55 (T): 3.764 -0.160 0.113 0.137 0.131 0.798 RESID 56 (I): 2.588 -0.071 -0.185 -0.056 0.923 0.418 RESID 57 (E): 0.504 0.057 0.140 -0.517 -0.179 -0.010 RESID 58 (A): -0.497 -0.109 0.412 0.127 -0.560 -0.243 RESID 59 (F): 1.522 -0.060 -0.098 0.097 -0.336 -0.654 RESID 60 (K): -2.310 -0.180 1.284 0.601 -0.086 -0.722 RESID 61 (K): 1.005 -0.037 0.059 -0.495 0.320 -0.338 RESID 62 (E): 4.078 -0.103 0.933 0.126 -0.211 0.292 RESID 63 (I): 1.035 -0.425 0.736 1.194 -2.324 0.386 RESID 64 (G): -1.263 ----- 0.056 -0.732 ----- -0.487 RESID 65 (G): 1.089 ----- -0.603 0.427 ----- -0.290 RESID 66 (E): 2.399 0.039 0.225 -1.612 0.408 -0.430 RESID 67 (S): 5.254 -0.279 -0.712 -1.167 0.238 -0.016 RESID 68 (E): 0.466 0.140 -1.681 -2.094 0.797 -0.676 RESID 69 (A): 3.559 -0.142 -0.528 -2.113 1.076 -0.083 RESID 70 (E): 3.670 0.107 1.946 -1.261 0.469 0.766 RESID 71 (D): 2.727 0.007 -0.005 -1.884 -0.738 0.772 RESID 72 (S): 3.149 -0.374 1.353 1.014 0.568 0.294 RESID 73 (D): -2.168 -0.184 0.851 -0.053 0.854 -0.371 RESID 74 (K): 2.457 -0.210 -0.566 -0.220 -1.465 0.781 RESID 75 (S): 0.558 -0.063 -0.633 -0.506 -0.206 0.434 RESID 76 (L): 0.564 0.123 0.241 -0.655 -0.177 0.441 RESID 77 (H): 1.785 0.207 0.825 -1.710 0.353 -0.113 RESID 78 (V): 1.070 -0.233 -0.141 0.098 -0.188 0.456 RESID 79 (M): 0.177 -0.073 2.613 -0.049 1.895 0.052 RESID 80 (N): -0.084 -0.388 0.610 0.822 1.555 -0.284 RESID 81 (T): -1.345 -0.111 -1.169 0.067 0.404 -0.037 RESID 82 (L): -1.167 -0.116 -0.843 -1.175 0.410 0.038 RESID 83 (I): 2.820 -0.184 -1.538 -0.427 -0.596 0.248 RESID 84 (H): -0.252 0.126 0.026 -0.489 0.962 -1.667 RESID 85 (D): 2.532 -0.189 -1.326 -0.195 0.185 0.557 RESID 86 (Q): -4.235 -0.167 0.284 -0.866 0.342 0.231 RESID 87 (E): 1.274 0.311 -0.093 -0.625 0.219 0.186 RESID 88 (K): -0.289 -0.304 -1.476 0.543 0.014 -0.834 RESID 89 (A): 0.347 -0.337 -1.458 0.743 0.703 0.482 RESID 90 (K): -1.197 1.434 -0.763 0.054 1.367 -0.869 RESID 91 (I): -1.499 -0.207 0.490 -1.213 -0.351 -0.140 RESID 92 (Y): 1.279 -0.018 0.226 0.164 0.874 0.563 RESID 93 (M): -2.260 -0.039 2.439 -0.655 -1.349 -0.484 RESID 94 (L): 4.685 -0.058 -0.421 0.151 0.703 0.525 RESID 95 (N): 2.965 -0.141 0.611 0.277 ----- 0.709 RESID 96 (F): 1.046 0.197 0.939 0.786 ----- -0.020 RESID 97 (T): 0.440 -0.408 -0.705 1.190 -0.272 -0.345 RESID 98 (M): -1.116 -0.010 -0.760 0.044 0.463 0.007 RESID 99 (S): -2.000 -0.066 -0.665 0.478 -0.129 -0.337 RESID 100 (L): 1.125 -0.113 -0.994 0.641 0.117 -0.419 RESID 101 (Y): 0.864 -0.007 -0.747 0.081 2.436 0.040 RESID 102 (N): 1.618 -0.080 1.457 -0.189 ----- -0.218 RESID 103 (E): -0.858 0.013 0.119 -0.274 -0.234 -0.674 RESID 104 (K): 1.840 0.034 -0.522 -1.973 -3.220 0.479 RESID 105 (L): 2.396 -0.074 1.633 0.412 1.100 0.459 RESID 106 (K): -0.189 0.288 -0.455 0.232 -0.301 -0.708 RESID 107 (Q): 3.729 -0.060 -0.603 0.354 -1.304 0.189 RESID 108 (L): 2.340 -0.639 0.703 0.894 0.429 1.123 RESID 109 (K): 2.079 0.089 0.757 0.015 -0.070 -0.412 RESID 110 (D): 3.705 -0.331 2.131 1.476 -0.778 0.144 RESID 111 (G): 3.859 ----- ----- -2.409 ----- 1.132 RESID 112 (P): ----- 0.426 -0.862 -1.516 2.733 ----- RESID 113 (W): -0.201 -0.218 -0.571 1.521 -4.293 0.080 RESID 114 (D): 3.246 0.141 0.790 -0.341 0.804 -1.131 RESID 115 (V): -1.960 0.025 -0.335 0.313 -0.376 -0.210 RESID 116 (M): 1.742 0.129 1.107 -1.426 -1.781 -0.282 RESID 117 (L): 5.689 0.085 0.366 0.131 -1.223 -0.863 RESID 118 (K): -0.976 -0.087 -0.807 0.224 -0.114 -0.359 RESID 119 (R): -0.664 -0.147 1.024 0.177 -0.334 0.296 RESID 120 (S): 0.028 0.145 -0.756 0.742 0.029 0.433 RESID 121 (L): 3.598 0.052 0.789 0.909 -0.353 0.130 RESID 122 (W): 0.746 0.016 -1.752 -0.217 0.635 0.172 RESID 123 (C): 0.866 0.099 -0.274 -2.457 -2.069 0.185 RESID 124 (C): -2.705 -0.177 -1.262 0.367 0.539 0.020 RESID 125 (I): 0.163 -0.173 1.593 1.670 0.518 -0.377 RESID 126 (D): 4.436 0.103 -0.966 1.638 0.002 0.965 RESID 127 (L): 2.453 0.034 0.640 0.784 1.075 1.435 RESID 128 (I): 2.967 0.209 -1.264 -3.792 1.602 -0.458 RESID 129 (N): 4.785 0.212 -0.359 -3.470 0.245 -0.163 RESID 130 (I): -1.653 1.548 -1.621 -2.207 1.754 0.655 RESID 131 (D): -0.006 0.329 -1.790 -1.969 0.470 0.471 RESID 132 (K): 1.624 0.405 -1.782 -3.538 0.615 0.457 RESID 133 (L): 0.258 -0.132 -1.346 -0.520 -1.218 0.412 RESID 134 (Q): -0.265 0.175 2.430 0.307 0.866 0.309 RESID 135 (W): -0.517 0.073 -0.231 3.356 -1.389 0.277 RESID 136 (K): -0.613 -0.222 -0.493 -0.126 0.464 -1.138 RESID 137 (E): -1.142 0.025 -0.458 -0.682 -0.159 -0.222 RESID 138 (N): 1.099 0.202 -0.948 -0.799 1.361 0.637 RESID 139 (I): 0.621 0.021 -0.126 0.423 0.195 -0.182 RESID 140 (M): 1.329 -0.217 0.609 3.093 0.902 0.457 RESID 141 (L): -2.980 -0.025 -1.444 0.060 ----- -0.615 RESID 142 (D): 0.762 -0.249 -2.136 -3.262 0.120 -0.212 RESID 143 (L): -2.158 -0.065 -2.737 -0.921 -1.171 -0.215 RESID 144 (I): -4.554 0.335 -0.800 -5.821 1.014 -0.075 RESID 145 (E): -0.988 -0.140 0.848 0.099 -0.141 0.013 RESID 146 (Q): -2.490 0.037 1.292 -1.204 0.804 0.881 RESID 147 (G): -0.606 -0.244 -0.663 -0.595 0.365 0.558 RESID 148 (D): 5.273 0.202 -2.938 -0.153 -0.468 0.138 RESID 149 (E): 1.429 0.052 -3.124 -0.203 -0.213 -0.346 RESID 150 (L): 1.686 -0.358 -0.045 -0.230 -0.666 0.881 RESID 151 (Q): -0.558 0.326 1.059 -1.236 0.930 0.700 RESID 152 (E): 0.698 0.062 0.066 -0.168 0.164 -0.791 RESID 153 (V): -0.253 -0.108 0.525 -0.658 0.132 -0.450 RESID 154 (L): 1.494 -0.074 0.311 -1.080 0.649 -0.289 RESID 155 (A): -2.310 0.309 -0.586 -1.323 -0.203 0.224 RESID 156 (M): -0.815 0.257 -1.561 -1.692 -0.233 -0.534 RESID 157 (N): -0.459 0.358 -1.933 -3.126 0.803 -0.238 RESID 158 (N): 0.393 0.288 -2.634 -2.492 1.392 -0.843 RESID 159 (N): 2.204 0.173 -2.173 -2.643 0.390 0.753 RESID 160 (S): -1.390 0.255 -2.111 -2.390 0.821 0.922 RESID 161 (G): 4.921 0.110 -2.835 -2.497 0.328 0.231 RESID 162 (E): 3.875 0.011 -0.203 -2.768 0.842 0.537 RESID 163 (L): 6.201 -0.385 1.040 2.390 -0.394 0.616 RESID 164 (D): -2.013 0.038 -0.396 0.819 ----- 0.386 RESID 165 (D): 0.421 -0.070 -0.657 -0.306 -0.209 -0.156 RESID 166 (I): 2.078 0.062 -0.051 0.527 1.883 0.027 DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 195 Average Difference: -0.628 +/- 2.186 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 206 Average Difference: 0.001 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 194 Average Difference: 0.081 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 199 Average Difference: 0.157 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 177 Average Difference: -0.083 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 196 Average Difference: -0.104 +/- 0.504 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.011 -0.566 RESID 2 (A): HA 4.045 4.045 4.037 0.008 RESID 2 (A): C 179.992 179.992 179.387 0.605 RESID 2 (A): CA 55.140 55.140 54.876 0.264 RESID 2 (A): CB 18.482 18.482 18.015 0.467 RESID 2 (A): H 8.545 8.545 8.470 0.075 RESID 3 (S): N 115.544 115.544 113.222 2.322 RESID 3 (S): HA 4.030 4.030 4.225 -0.195 RESID 3 (S): C 176.584 176.584 176.686 -0.102 RESID 3 (S): CA 60.748 60.748 61.152 -0.404 RESID 3 (S): CB 62.416 62.416 62.498 -0.082 RESID 3 (S): H 8.009 8.009 8.402 -0.393 RESID 4 (N): N 123.103 123.103 119.301 3.802 RESID 4 (N): HA 4.318 4.318 4.494 -0.176 RESID 4 (N): C 176.215 176.215 177.230 -1.015 RESID 4 (N): CA 55.580 55.580 55.846 -0.266 RESID 4 (N): CB 38.154 38.154 37.803 0.350 RESID 4 (N): H 7.965 7.965 7.707 0.258 RESID 5 (A): N 122.314 122.314 122.392 -0.078 RESID 5 (A): HA 3.560 3.560 3.957 -0.397 RESID 5 (A): C 178.543 178.543 178.869 -0.326 RESID 5 (A): CA 55.774 55.774 55.353 0.421 RESID 5 (A): CB 17.638 17.638 18.216 -0.578 RESID 5 (A): H 8.721 8.721 7.561 1.160 RESID 6 (A): N 117.886 117.886 121.598 -3.712 RESID 6 (A): HA 3.784 3.784 4.038 -0.254 RESID 6 (A): C 180.378 180.378 179.575 0.803 RESID 6 (A): CA 55.240 55.240 54.999 0.241 RESID 6 (A): CB 17.890 17.890 17.986 -0.096 RESID 6 (A): H 7.891 7.891 7.386 0.505 RESID 7 (R): N 120.992 120.992 119.312 1.680 RESID 7 (R): HA 3.770 3.770 4.026 -0.256 RESID 7 (R): C 179.531 179.531 178.591 0.940 RESID 7 (R): CA 59.249 59.249 59.379 -0.130 RESID 7 (R): CB 29.546 29.546 30.367 -0.821 RESID 7 (R): H 7.503 7.503 7.739 -0.236 RESID 8 (V): N 123.707 123.707 120.156 3.551 RESID 8 (V): HA 3.285 3.285 3.698 -0.413 RESID 8 (V): C 177.740 177.740 178.042 -0.302 RESID 8 (V): CA 67.839 67.839 67.262 0.577 RESID 8 (V): CB 31.516 31.516 31.841 -0.325 RESID 8 (V): H 8.176 8.176 8.059 0.117 RESID 9 (V): N 119.893 119.893 120.193 -0.300 RESID 9 (V): HA 3.286 3.286 3.566 -0.280 RESID 9 (V): C 177.535 177.535 178.061 -0.526 RESID 9 (V): CA 67.549 67.549 66.698 0.851 RESID 9 (V): CB 31.683 31.683 30.941 0.743 RESID 9 (V): H 8.329 8.329 7.682 0.647 RESID 10 (A): N 122.541 122.541 121.839 0.702 RESID 10 (A): HA 3.971 3.971 4.093 -0.122 RESID 10 (A): C 177.093 177.093 179.669 -2.576 RESID 10 (A): CA 55.448 55.448 55.438 0.010 RESID 10 (A): CB 17.791 17.791 18.463 -0.672 RESID 10 (A): H 7.802 7.802 8.182 -0.380 RESID 11 (T): N 116.946 116.946 115.726 1.220 RESID 11 (T): HA 3.821 3.821 3.959 -0.138 RESID 11 (T): C 175.702 175.702 176.602 -0.900 RESID 11 (T): CA 66.531 66.531 67.241 -0.710 RESID 11 (T): CB 68.493 68.493 68.657 -0.164 RESID 11 (T): H 8.187 8.187 8.626 -0.439 RESID 12 (A): N 125.357 125.357 123.913 1.444 RESID 12 (A): HA 4.003 4.003 4.067 -0.064 RESID 12 (A): C 179.401 179.401 179.299 0.102 RESID 12 (A): CA 56.083 56.083 55.285 0.798 RESID 12 (A): CB 18.855 18.855 18.224 0.631 RESID 12 (A): H 8.641 8.641 8.437 0.204 RESID 13 (K): N 117.246 117.246 116.983 0.263 RESID 13 (K): HA 3.964 3.964 4.094 -0.130 RESID 13 (K): C 180.132 180.132 178.355 1.777 RESID 13 (K): CA 58.991 58.991 59.178 -0.187 RESID 13 (K): CB 32.014 32.014 32.056 -0.042 RESID 13 (K): H 7.961 7.961 7.678 0.283 RESID 14 (D): N 122.162 122.162 119.636 2.526 RESID 14 (D): HA 4.355 4.355 4.408 -0.053 RESID 14 (D): C 179.394 179.394 178.263 1.131 RESID 14 (D): CA 57.524 57.524 56.865 0.659 RESID 14 (D): CB 39.984 39.984 40.462 -0.478 RESID 14 (D): H 7.702 7.702 7.866 -0.164 RESID 15 (F): N 119.552 119.552 118.182 1.370 RESID 15 (F): HA 4.307 4.307 4.202 0.105 RESID 15 (F): C 178.383 178.383 177.823 0.560 RESID 15 (F): CA 62.313 62.313 61.569 0.744 RESID 15 (F): CB 37.340 37.340 38.852 -1.512 RESID 15 (F): H 7.970 7.970 7.691 0.279 RESID 16 (D): N 121.464 121.464 119.594 1.870 RESID 16 (D): HA 4.016 4.016 4.447 -0.431 RESID 16 (D): C 179.923 179.923 179.228 0.695 RESID 16 (D): CA 58.030 58.030 57.349 0.681 RESID 16 (D): CB 41.407 41.407 40.176 1.231 RESID 16 (D): H 8.259 8.259 7.819 0.440 RESID 17 (K): N 118.806 118.806 120.349 -1.543 RESID 17 (K): HA 4.047 4.047 4.126 -0.079 RESID 17 (K): C 178.432 178.432 177.790 0.642 RESID 17 (K): CA 59.018 59.018 58.995 0.023 RESID 17 (K): CB 32.592 32.592 32.671 -0.079 RESID 17 (K): H 7.842 7.842 7.631 0.211 RESID 18 (V): N 110.416 110.416 117.396 -6.980 RESID 18 (V): HA 4.523 4.523 4.071 0.452 RESID 18 (V): C 176.089 176.089 175.955 0.134 RESID 18 (V): CA 60.797 60.797 62.827 -2.030 RESID 18 (V): CB 31.194 31.194 32.010 -0.815 RESID 18 (V): H 7.198 7.198 7.356 -0.158 RESID 19 (G): N 109.008 109.008 108.047 0.961 RESID 19 (G): C 175.070 175.070 174.482 0.588 RESID 19 (G): CA 45.842 45.842 45.333 0.509 RESID 19 (G): H 7.731 7.731 7.744 -0.013 RESID 20 (L): N 125.244 125.244 123.057 2.187 RESID 20 (L): HA 4.938 4.938 4.618 0.320 RESID 20 (L): C 177.890 177.890 176.896 0.994 RESID 20 (L): CA 52.674 52.674 53.236 -0.562 RESID 20 (L): CB 40.239 40.239 40.159 0.080 RESID 20 (L): H 8.102 8.102 8.256 -0.154 RESID 21 (G): N 108.031 108.031 109.903 -1.872 RESID 21 (G): C 176.174 176.174 175.881 0.293 RESID 21 (G): CA 47.352 47.352 47.359 -0.007 RESID 21 (G): H 8.046 8.046 8.013 0.033 RESID 22 (I): N 121.173 121.173 121.986 -0.813 RESID 22 (I): HA 3.944 3.944 3.733 0.211 RESID 22 (I): C 176.119 176.119 177.638 -1.519 RESID 22 (I): CA 61.179 61.179 64.726 -3.547 RESID 22 (I): CB 35.934 35.934 37.840 -1.906 RESID 22 (I): H 8.395 8.395 8.062 0.333 RESID 23 (I): N 120.647 120.647 120.030 0.617 RESID 23 (I): HA 3.713 3.713 3.770 -0.057 RESID 23 (I): C 178.458 178.458 178.583 -0.125 RESID 23 (I): CA 64.266 64.266 62.467 1.799 RESID 23 (I): CB 36.272 36.272 36.107 0.165 RESID 23 (I): H 6.824 6.824 7.322 -0.498 RESID 24 (G): N 103.326 103.326 107.814 -4.488 RESID 24 (G): C 174.914 174.914 175.626 -0.712 RESID 24 (G): CA 47.998 47.998 47.028 0.970 RESID 24 (G): H 7.412 7.412 7.731 -0.319 RESID 25 (Y): N 124.188 124.188 124.159 0.029 RESID 25 (Y): HA 3.734 3.734 3.745 -0.011 RESID 25 (Y): C 176.055 176.055 177.191 -1.136 RESID 25 (Y): CA 60.962 60.962 60.683 0.279 RESID 25 (Y): CB 37.888 37.888 37.685 0.203 RESID 25 (Y): H 7.861 7.861 8.250 -0.389 RESID 26 (Y): N 117.390 117.390 117.363 0.027 RESID 26 (Y): HA 3.881 3.881 3.888 -0.007 RESID 26 (Y): C 178.653 178.653 177.949 0.704 RESID 26 (Y): CA 64.270 64.270 62.490 1.780 RESID 26 (Y): CB 37.453 37.453 38.218 -0.765 RESID 26 (Y): H 7.594 7.594 7.647 -0.053 RESID 27 (L): N 118.536 118.536 119.857 -1.321 RESID 27 (L): HA 4.277 4.277 3.824 0.453 RESID 27 (L): C 179.025 179.025 179.082 -0.057 RESID 27 (L): CA 58.382 58.382 58.011 0.371 RESID 27 (L): CB 42.595 42.595 41.137 1.458 RESID 27 (L): H 8.226 8.226 7.814 0.412 RESID 28 (Q): N 119.110 119.110 118.008 1.102 RESID 28 (Q): HA 3.665 3.665 3.823 -0.158 RESID 28 (Q): C 177.406 177.406 178.366 -0.960 RESID 28 (Q): CA 60.626 60.626 59.028 1.598 RESID 28 (Q): CB 28.959 28.959 28.528 0.431 RESID 28 (Q): H 8.007 8.007 8.281 -0.274 RESID 29 (L): N 121.623 121.623 120.794 0.829 RESID 29 (L): HA 3.718 3.718 3.848 -0.130 RESID 29 (L): C 179.706 179.706 177.994 1.712 RESID 29 (L): CA 58.382 58.382 57.412 0.970 RESID 29 (L): CB 42.114 42.114 41.394 0.720 RESID 29 (L): H 7.938 7.938 7.259 0.679 RESID 30 (Y): N 120.084 120.084 120.437 -0.353 RESID 30 (Y): HA 4.132 4.132 3.803 0.329 RESID 30 (Y): C 175.611 175.611 176.958 -1.347 RESID 30 (Y): CA 58.951 58.951 60.959 -2.008 RESID 30 (Y): CB 39.302 39.302 37.975 1.327 RESID 30 (Y): H 7.974 7.974 8.214 -0.240 RESID 31 (A): N 121.802 121.802 121.098 0.704 RESID 31 (A): HA 3.343 3.343 3.634 -0.291 RESID 31 (A): C 178.911 178.911 178.985 -0.074 RESID 31 (A): CA 55.429 55.429 55.000 0.429 RESID 31 (A): CB 17.895 17.895 18.160 -0.265 RESID 31 (A): H 8.504 8.504 8.414 0.090 RESID 32 (V): N 116.528 116.528 118.540 -2.012 RESID 32 (V): HA 3.249 3.249 3.462 -0.213 RESID 32 (V): C 176.963 176.963 177.953 -0.990 RESID 32 (V): CA 67.723 67.723 66.818 0.905 RESID 32 (V): CB 31.403 31.403 31.055 0.348 RESID 32 (V): H 8.027 8.027 7.683 0.344 RESID 33 (E): N 118.609 118.609 118.934 -0.325 RESID 33 (E): HA 3.804 3.804 4.023 -0.219 RESID 33 (E): C 180.234 180.234 179.343 0.891 RESID 33 (E): CA 59.446 59.446 58.907 0.539 RESID 33 (E): CB 28.711 28.711 29.079 -0.368 RESID 33 (E): H 7.299 7.299 7.562 -0.263 RESID 34 (L): N 120.831 120.831 120.440 0.391 RESID 34 (L): HA 3.702 3.702 3.896 -0.194 RESID 34 (L): C 180.024 180.024 178.519 1.505 RESID 34 (L): CA 57.815 57.815 58.029 -0.214 RESID 34 (L): CB 42.097 42.097 41.465 0.632 RESID 34 (L): H 8.168 8.168 7.206 0.962 RESID 35 (I): N 120.733 120.733 117.484 3.249 RESID 35 (I): HA 3.589 3.589 3.661 -0.072 RESID 35 (I): C 178.501 178.501 178.992 -0.491 RESID 35 (I): CA 65.363 65.363 64.726 0.637 RESID 35 (I): CB 38.960 38.960 38.216 0.744 RESID 35 (I): H 8.064 8.064 7.361 0.703 RESID 36 (L): N 115.519 115.519 119.669 -4.150 RESID 36 (L): HA 3.958 3.958 3.970 -0.012 RESID 36 (L): C 178.244 178.244 178.237 0.007 RESID 36 (L): CA 56.069 56.069 57.474 -1.405 RESID 36 (L): CB 40.528 40.528 41.733 -1.205 RESID 36 (L): H 8.370 8.370 7.811 0.559 RESID 37 (S): N 113.976 113.976 110.825 3.151 RESID 37 (S): HA 4.197 4.197 4.316 -0.119 RESID 37 (S): C 173.934 173.934 173.869 0.065 RESID 37 (S): CA 60.204 60.204 58.998 1.206 RESID 37 (S): CB 63.507 63.507 63.505 0.002 RESID 37 (S): H 7.523 7.523 8.032 -0.509 RESID 38 (E): N 123.219 123.219 121.678 1.541 RESID 38 (E): HA 4.426 4.426 4.387 0.039 RESID 38 (E): C 175.767 175.767 176.255 -0.488 RESID 38 (E): CA 55.046 55.046 55.367 -0.321 RESID 38 (E): CB 30.395 30.395 30.902 -0.507 RESID 38 (E): H 7.185 7.185 7.516 -0.331 RESID 39 (E): N 126.955 126.955 124.380 2.575 RESID 39 (E): HA 3.985 3.985 4.044 -0.059 RESID 39 (E): C 176.861 176.861 175.900 0.961 RESID 39 (E): CA 58.331 58.331 58.469 -0.138 RESID 39 (E): CB 30.008 30.008 29.888 0.120 RESID 39 (E): H 8.632 8.632 8.752 -0.120 RESID 40 (D): N 119.763 119.763 119.803 -0.040 RESID 40 (D): HA 4.616 4.616 4.721 -0.105 RESID 40 (D): C 174.989 174.989 175.324 -0.335 RESID 40 (D): CA 53.281 53.281 53.907 -0.626 RESID 40 (D): CB 39.814 39.814 40.698 -0.884 RESID 40 (D): H 8.560 8.560 8.128 0.432 RESID 41 (R): N 119.595 119.595 122.281 -2.686 RESID 41 (R): HA 4.390 4.390 4.548 -0.158 RESID 41 (R): C 175.553 175.553 174.599 0.954 RESID 41 (R): CA 54.707 54.707 55.313 -0.606 RESID 41 (R): CB 31.865 31.865 33.994 -2.129 RESID 41 (R): H 7.443 7.443 8.505 -1.062 RESID 42 (S): N 119.463 119.463 118.165 1.298 RESID 42 (S): HA 4.381 4.381 4.790 -0.409 RESID 42 (S): C 175.361 175.361 174.995 0.366 RESID 42 (S): CA 57.137 57.137 56.173 0.964 RESID 42 (S): CB 65.166 65.166 65.184 -0.018 RESID 42 (S): H 8.556 8.556 8.343 0.213 RESID 43 (Q): N 122.535 122.535 122.642 -0.107 RESID 43 (Q): HA 4.018 4.018 3.967 0.051 RESID 43 (Q): C 178.768 178.768 178.338 0.430 RESID 43 (Q): CA 59.073 59.073 59.400 -0.327 RESID 43 (Q): CB 27.871 27.871 28.696 -0.825 RESID 43 (Q): H 9.087 9.087 8.813 0.274 RESID 44 (E): N 120.308 120.308 120.054 0.254 RESID 44 (E): HA 3.982 3.982 4.157 -0.175 RESID 44 (E): C 179.737 179.737 178.812 0.925 RESID 44 (E): CA 60.142 60.142 59.229 0.913 RESID 44 (E): CB 28.801 28.801 29.358 -0.557 RESID 44 (E): H 8.958 8.958 8.669 0.289 RESID 45 (M): N 120.968 120.968 117.825 3.143 RESID 45 (M): HA 4.432 4.432 4.165 0.267 RESID 45 (M): C 178.153 178.153 178.720 -0.567 RESID 45 (M): CA 57.117 57.117 58.812 -1.695 RESID 45 (M): CB 32.517 32.517 32.648 -0.131 RESID 45 (M): H 7.740 7.740 7.965 -0.225 RESID 46 (T): N 120.159 120.159 116.415 3.744 RESID 46 (T): HA 3.620 3.620 3.894 -0.274 RESID 46 (T): C 176.389 176.389 176.262 0.127 RESID 46 (T): CA 67.416 67.416 66.918 0.498 RESID 46 (T): CB 68.208 68.208 68.715 -0.507 RESID 46 (T): H 8.190 8.190 8.627 -0.437 RESID 47 (A): N 124.729 124.729 123.956 0.773 RESID 47 (A): HA 4.060 4.060 4.124 -0.064 RESID 47 (A): C 179.554 179.554 179.123 0.431 RESID 47 (A): CA 55.195 55.195 54.890 0.305 RESID 47 (A): CB 17.654 17.654 18.333 -0.679 RESID 47 (A): H 8.292 8.292 7.832 0.460 RESID 48 (L): N 122.244 122.244 120.827 1.417 RESID 48 (L): HA 4.195 4.195 4.061 0.134 RESID 48 (L): C 178.022 178.022 178.499 -0.477 RESID 48 (L): CA 57.695 57.695 57.504 0.191 RESID 48 (L): CB 41.236 41.236 41.680 -0.444 RESID 48 (L): H 7.723 7.723 7.782 -0.059 RESID 49 (A): N 120.883 120.883 120.452 0.431 RESID 49 (A): HA 3.854 3.854 3.909 -0.055 RESID 49 (A): C 178.770 178.770 179.419 -0.649 RESID 49 (A): CA 55.836 55.836 55.105 0.731 RESID 49 (A): CB 17.137 17.137 18.306 -1.169 RESID 49 (A): H 8.210 8.210 7.914 0.296 RESID 50 (T): N 113.676 113.676 115.526 -1.850 RESID 50 (T): HA 3.765 3.765 3.818 -0.053 RESID 50 (T): C 175.836 175.836 176.425 -0.589 RESID 50 (T): CA 66.975 66.975 67.400 -0.425 RESID 50 (T): CB 68.976 68.976 68.700 0.276 RESID 50 (T): H 7.891 7.891 7.568 0.323 RESID 51 (E): N 123.445 123.445 121.844 1.601 RESID 51 (E): HA 4.221 4.221 4.011 0.210 RESID 51 (E): C 179.906 179.906 178.878 1.028 RESID 51 (E): CA 59.436 59.436 59.408 0.028 RESID 51 (E): CB 29.498 29.498 29.608 -0.110 RESID 51 (E): H 7.877 7.877 7.742 0.135 RESID 52 (L): N 121.629 121.629 119.148 2.481 RESID 52 (L): HA 3.907 3.907 4.032 -0.125 RESID 52 (L): C 178.993 178.993 179.157 -0.164 RESID 52 (L): CA 57.840 57.840 57.506 0.334 RESID 52 (L): CB 42.076 42.076 41.770 0.306 RESID 52 (L): H 8.670 8.670 7.428 1.242 RESID 53 (L): N 119.996 119.996 119.787 0.209 RESID 53 (L): HA 3.949 3.949 3.786 0.163 RESID 53 (L): C 179.950 179.950 178.944 1.006 RESID 53 (L): CA 58.480 58.480 58.011 0.469 RESID 53 (L): CB 41.341 41.341 41.030 0.311 RESID 53 (L): H 8.336 8.336 7.529 0.807 RESID 54 (D): N 120.632 120.632 118.629 2.003 RESID 54 (D): HA 4.409 4.409 4.404 0.005 RESID 54 (D): C 179.383 179.383 178.592 0.791 RESID 54 (D): CA 57.510 57.510 57.121 0.389 RESID 54 (D): CB 40.275 40.275 40.593 -0.318 RESID 54 (D): H 7.884 7.884 7.755 0.129 RESID 55 (T): N 121.006 121.006 117.261 3.745 RESID 55 (T): HA 3.923 3.923 4.090 -0.167 RESID 55 (T): C 177.066 177.066 176.966 0.100 RESID 55 (T): CA 67.018 67.018 66.837 0.181 RESID 55 (T): CB 68.725 68.725 68.592 0.133 RESID 55 (T): H 8.279 8.279 7.466 0.813 RESID 56 (I): N 125.465 125.465 122.877 2.588 RESID 56 (I): HA 3.748 3.748 3.822 -0.074 RESID 56 (I): C 177.879 177.879 177.876 0.003 RESID 56 (I): CA 65.765 65.765 65.980 -0.214 RESID 56 (I): CB 38.646 38.646 37.782 0.863 RESID 56 (I): H 8.872 8.872 8.540 0.332 RESID 57 (E): N 119.951 119.951 120.004 -0.053 RESID 57 (E): HA 4.034 4.034 3.940 0.094 RESID 57 (E): C 179.357 179.357 178.804 0.553 RESID 57 (E): CA 59.241 59.241 59.755 -0.514 RESID 57 (E): CB 29.226 29.226 29.736 -0.510 RESID 57 (E): H 8.024 8.024 7.965 0.059 RESID 58 (A): N 122.402 122.402 122.381 0.021 RESID 58 (A): HA 4.044 4.044 4.117 -0.073 RESID 58 (A): C 180.049 180.049 179.687 0.362 RESID 58 (A): CA 55.167 55.167 55.061 0.106 RESID 58 (A): CB 17.836 17.836 18.296 -0.460 RESID 58 (A): H 8.026 8.026 8.293 -0.267 RESID 59 (F): N 122.034 122.034 120.445 1.589 RESID 59 (F): HA 4.165 4.165 4.210 -0.045 RESID 59 (F): C 177.169 177.169 177.255 -0.086 RESID 59 (F): CA 61.373 61.373 61.302 0.071 RESID 59 (F): CB 39.384 39.384 39.689 -0.305 RESID 59 (F): H 8.243 8.243 8.883 -0.640 RESID 60 (K): N 117.415 117.415 119.596 -2.181 RESID 60 (K): HA 3.490 3.490 3.637 -0.147 RESID 60 (K): C 179.705 179.705 178.420 1.285 RESID 60 (K): CA 60.051 60.051 59.434 0.618 RESID 60 (K): CB 32.376 32.376 32.433 -0.057 RESID 60 (K): H 7.978 7.978 8.618 -0.640 RESID 61 (K): N 119.540 119.540 118.810 0.730 RESID 61 (K): HA 3.942 3.942 3.949 -0.007 RESID 61 (K): C 178.728 178.728 178.604 0.124 RESID 61 (K): CA 58.878 58.878 59.596 -0.718 RESID 61 (K): CB 32.626 32.626 32.255 0.371 RESID 61 (K): H 7.853 7.853 8.189 -0.336 RESID 62 (E): N 121.166 121.166 116.466 4.700 RESID 62 (E): HA 3.933 3.933 4.042 -0.109 RESID 62 (E): C 178.405 178.405 177.249 1.156 RESID 62 (E): CA 58.655 58.655 58.479 0.176 RESID 62 (E): CB 29.439 29.439 29.647 -0.208 RESID 62 (E): H 7.956 7.956 7.578 0.378 RESID 63 (I): N 117.896 117.896 116.590 1.306 RESID 63 (I): HA 3.707 3.707 4.193 -0.486 RESID 63 (I): C 177.438 177.438 176.746 0.692 RESID 63 (I): CA 61.473 61.473 60.338 1.135 RESID 63 (I): CB 36.546 36.546 38.955 -2.409 RESID 63 (I): H 7.652 7.652 7.251 0.401 RESID 64 (G): N 108.028 108.028 109.580 -1.552 RESID 64 (G): C 175.261 175.261 175.030 0.231 RESID 64 (G): CA 45.891 45.891 46.984 -1.093 RESID 64 (G): H 7.654 7.654 8.221 -0.567 RESID 65 (G): N 108.488 108.488 107.266 1.222 RESID 65 (G): C 174.844 174.844 174.961 -0.117 RESID 65 (G): CA 45.608 45.608 45.070 0.538 RESID 65 (G): H 7.817 7.817 8.193 -0.376 RESID 66 (E): N 121.078 121.078 118.996 2.082 RESID 66 (E): HA 4.167 4.167 4.114 0.053 RESID 66 (E): C 177.218 177.218 176.702 0.516 RESID 66 (E): CA 57.075 57.075 58.834 -1.759 RESID 66 (E): CB 30.015 30.015 29.828 0.186 RESID 66 (E): H 8.195 8.195 8.536 -0.341 RESID 67 (S): N 116.370 116.370 110.530 5.840 RESID 67 (S): HA 4.187 4.187 4.491 -0.304 RESID 67 (S): C 174.670 174.670 175.304 -0.634 RESID 67 (S): CA 58.875 58.875 60.041 -1.166 RESID 67 (S): CB 63.783 63.783 63.967 -0.184 RESID 67 (S): H 8.205 8.205 8.195 0.010 RESID 68 (E): N 122.388 122.388 122.396 -0.008 RESID 68 (E): HA 4.173 4.173 4.093 0.080 RESID 68 (E): C 176.364 176.364 178.084 -1.720 RESID 68 (E): CA 56.734 56.734 59.033 -2.299 RESID 68 (E): CB 29.986 29.986 29.369 0.617 RESID 68 (E): H 8.170 8.170 8.781 -0.611 RESID 69 (A): N 124.265 124.265 121.381 2.884 RESID 69 (A): HA 4.212 4.212 4.296 -0.084 RESID 69 (A): C 178.042 178.042 178.659 -0.617 RESID 69 (A): CA 52.468 52.468 54.515 -2.047 RESID 69 (A): CB 19.411 19.411 18.222 1.189 RESID 69 (A): H 7.931 7.931 8.136 -0.205 RESID 70 (E): N 121.086 121.086 117.303 3.783 RESID 70 (E): HA 4.110 4.110 3.970 0.140 RESID 70 (E): C 180.047 180.047 178.154 1.893 RESID 70 (E): CA 57.325 57.325 59.008 -1.683 RESID 70 (E): CB 29.969 29.969 29.557 0.412 RESID 70 (E): H 8.447 8.447 7.818 0.629 RESID 71 (D): N 120.210 120.210 118.234 1.976 RESID 71 (D): HA 4.545 4.545 4.496 0.049 RESID 71 (D): C 176.385 176.385 176.642 -0.257 RESID 71 (D): CA 54.149 54.149 56.275 -2.126 RESID 71 (D): CB 40.756 40.756 41.190 -0.434 RESID 71 (D): H 8.308 8.308 7.674 0.634 RESID 72 (S): N 116.137 116.137 112.741 3.396 RESID 72 (S): HA 4.259 4.259 4.651 -0.392 RESID 72 (S): C 174.578 174.578 173.283 1.295 RESID 72 (S): CA 58.851 58.851 58.233 0.618 RESID 72 (S): CB 63.870 63.870 64.005 -0.135 RESID 72 (S): H 7.954 7.954 7.810 0.144 RESID 73 (D): N 122.500 122.500 122.903 -0.403 RESID 73 (D): HA 4.534 4.534 4.637 -0.103 RESID 73 (D): C 176.903 176.903 176.219 0.684 RESID 73 (D): CA 54.442 54.442 54.549 -0.107 RESID 73 (D): CB 41.253 41.253 40.637 0.616 RESID 73 (D): H 8.384 8.384 8.827 -0.443 RESID 74 (K): N 123.374 123.374 120.241 3.133 RESID 74 (K): HA 4.099 4.099 4.234 -0.135 RESID 74 (K): C 177.606 177.606 178.350 -0.744 RESID 74 (K): CA 57.527 57.527 58.107 -0.580 RESID 74 (K): CB 32.115 32.115 32.743 -0.628 RESID 74 (K): H 8.338 8.338 7.932 0.406 RESID 75 (S): N 116.404 116.404 116.161 0.243 RESID 75 (S): HA 4.190 4.190 4.296 -0.106 RESID 75 (S): C 176.030 176.030 176.523 -0.493 RESID 75 (S): CA 60.560 60.560 61.076 -0.516 RESID 75 (S): CB 62.971 62.971 62.437 0.534 RESID 75 (S): H 8.409 8.409 8.288 0.121 RESID 76 (L): N 123.753 123.753 123.360 0.393 RESID 76 (L): HA 4.121 4.121 4.107 0.014 RESID 76 (L): C 178.263 178.263 177.585 0.678 RESID 76 (L): CA 56.665 56.665 57.447 -0.782 RESID 76 (L): CB 41.538 41.538 41.622 -0.084 RESID 76 (L): H 8.068 8.068 7.909 0.159 RESID 77 (H): N 120.235 120.235 117.977 2.258 RESID 77 (H): HA 4.372 4.372 4.172 0.200 RESID 77 (H): C 177.974 177.974 177.051 0.923 RESID 77 (H): CA 58.504 58.504 59.835 -1.331 RESID 77 (H): CB 30.124 30.124 29.477 0.647 RESID 77 (H): H 7.955 7.955 8.187 -0.232 RESID 78 (V): N 121.721 121.721 120.358 1.363 RESID 78 (V): HA 3.612 3.612 3.660 -0.048 RESID 78 (V): C 177.688 177.688 177.796 -0.108 RESID 78 (V): CA 65.817 65.817 65.896 -0.079 RESID 78 (V): CB 31.729 31.729 31.409 0.320 RESID 78 (V): H 7.953 7.953 7.472 0.481 RESID 79 (M): N 119.138 119.138 118.645 0.493 RESID 79 (M): HA 3.879 3.879 3.980 -0.101 RESID 79 (M): C 180.609 180.609 177.884 2.725 RESID 79 (M): CA 59.210 59.210 59.185 0.025 RESID 79 (M): CB 34.157 34.157 32.271 1.886 RESID 79 (M): H 8.132 8.132 7.952 0.180 RESID 80 (N): N 117.000 117.000 117.039 -0.039 RESID 80 (N): HA 4.161 4.161 4.515 -0.354 RESID 80 (N): C 178.212 178.212 176.949 1.263 RESID 80 (N): CA 56.827 56.827 56.863 -0.036 RESID 80 (N): CB 38.920 38.920 37.920 1.000 RESID 80 (N): H 8.195 8.195 8.464 -0.269 RESID 81 (T): N 116.021 116.021 117.506 -1.485 RESID 81 (T): HA 3.975 3.975 4.043 -0.068 RESID 81 (T): C 175.237 175.237 176.652 -1.415 RESID 81 (T): CA 66.507 66.507 66.908 -0.401 RESID 81 (T): CB 68.813 68.813 68.401 0.412 RESID 81 (T): H 7.952 7.952 7.867 0.085 RESID 82 (L): N 119.041 119.041 120.818 -1.777 RESID 82 (L): HA 4.040 4.040 4.025 0.015 RESID 82 (L): C 177.541 177.541 178.731 -1.190 RESID 82 (L): CA 56.468 56.468 58.084 -1.616 RESID 82 (L): CB 42.247 42.247 41.532 0.715 RESID 82 (L): H 7.655 7.655 7.625 0.030 RESID 83 (I): N 118.063 118.063 116.546 1.517 RESID 83 (I): HA 3.805 3.805 3.908 -0.103 RESID 83 (I): C 176.681 176.681 177.575 -0.894 RESID 83 (I): CA 63.188 63.188 64.075 -0.887 RESID 83 (I): CB 37.939 37.939 38.167 -0.228 RESID 83 (I): H 7.455 7.455 7.207 0.248 RESID 84 (H): N 116.118 116.118 115.370 0.748 RESID 84 (H): HA 4.568 4.568 4.468 0.100 RESID 84 (H): C 175.568 175.568 175.679 -0.111 RESID 84 (H): CA 58.425 58.425 58.842 -0.417 RESID 84 (H): CB 31.801 31.801 30.846 0.955 RESID 84 (H): H 7.168 7.168 8.460 -1.292 RESID 85 (D): N 122.411 122.411 119.942 2.469 RESID 85 (D): HA 4.546 4.546 4.725 -0.179 RESID 85 (D): C 175.527 175.527 176.853 -1.326 RESID 85 (D): CA 53.215 53.215 53.413 -0.198 RESID 85 (D): CB 40.936 40.936 40.697 0.239 RESID 85 (D): H 8.576 8.576 8.030 0.546 RESID 86 (Q): N 122.561 122.561 126.636 -4.075 RESID 86 (Q): HA 4.077 4.077 4.255 -0.178 RESID 86 (Q): C 178.518 178.518 178.252 0.266 RESID 86 (Q): CA 57.816 57.816 58.646 -0.830 RESID 86 (Q): CB 29.165 29.165 28.829 0.336 RESID 86 (Q): H 8.715 8.715 8.416 0.299 RESID 87 (E): N 121.616 121.616 120.302 1.314 RESID 87 (E): HA 4.042 4.042 3.703 0.339 RESID 87 (E): C 178.154 178.154 178.199 -0.045 RESID 87 (E): CA 59.051 59.051 59.613 -0.562 RESID 87 (E): CB 29.231 29.231 28.997 0.234 RESID 87 (E): H 8.073 8.073 7.872 0.201 RESID 88 (K): N 119.006 119.006 119.265 -0.259 RESID 88 (K): HA 3.754 3.754 4.039 -0.285 RESID 88 (K): C 177.129 177.129 178.592 -1.463 RESID 88 (K): CA 59.721 59.721 59.167 0.554 RESID 88 (K): CB 32.253 32.253 32.219 0.034 RESID 88 (K): H 7.525 7.525 8.364 -0.839 RESID 89 (A): N 121.945 121.945 121.494 0.451 RESID 89 (A): HA 3.734 3.734 4.027 -0.293 RESID 89 (A): C 177.545 177.545 178.992 -1.447 RESID 89 (A): CA 55.977 55.977 55.185 0.792 RESID 89 (A): CB 18.763 18.763 18.017 0.746 RESID 89 (A): H 8.472 8.472 7.890 0.582 RESID 90 (K): N 117.743 117.743 119.138 -1.395 RESID 90 (K): HA 4.015 4.015 2.706 1.309 RESID 90 (K): C 177.667 177.667 178.570 -0.903 RESID 90 (K): CA 58.703 58.703 58.516 0.187 RESID 90 (K): CB 32.779 32.779 31.387 1.392 RESID 90 (K): H 6.684 6.684 7.411 -0.727 RESID 91 (I): N 117.216 117.216 118.929 -1.713 RESID 91 (I): HA 3.414 3.414 3.589 -0.175 RESID 91 (I): C 178.422 178.422 177.835 0.587 RESID 91 (I): CA 64.094 64.094 65.133 -1.039 RESID 91 (I): CB 37.481 37.481 37.808 -0.327 RESID 91 (I): H 7.196 7.196 7.307 -0.111 RESID 92 (Y): N 122.201 122.201 121.119 1.082 RESID 92 (Y): HA 4.047 4.047 4.112 -0.065 RESID 92 (Y): C 177.726 177.726 177.454 0.272 RESID 92 (Y): CA 61.771 61.771 61.845 -0.074 RESID 92 (Y): CB 39.295 39.295 38.464 0.831 RESID 92 (Y): H 8.466 8.466 7.753 0.713 RESID 93 (M): N 117.420 117.420 119.703 -2.283 RESID 93 (M): HA 3.896 3.896 4.019 -0.123 RESID 93 (M): C 180.221 180.221 177.807 2.414 RESID 93 (M): CA 57.586 57.586 58.148 -0.562 RESID 93 (M): CB 30.854 30.854 32.260 -1.406 RESID 93 (M): H 8.269 8.269 8.760 -0.491 RESID 94 (L): N 125.183 125.183 120.229 4.954 RESID 94 (L): HA 3.826 3.826 3.884 -0.058 RESID 94 (L): C 177.787 177.787 178.187 -0.400 RESID 94 (L): CA 58.729 58.729 58.483 0.246 RESID 94 (L): CB 42.188 42.188 41.575 0.613 RESID 94 (L): H 8.733 8.733 8.477 0.256 RESID 95 (N): N 121.517 121.517 118.450 3.067 RESID 95 (N): HA 4.184 4.184 4.279 -0.095 RESID 95 (N): C 178.481 178.481 177.705 0.776 RESID 95 (N): CA 56.312 56.312 56.365 -0.054 RESID 95 (N): H 8.951 8.951 8.149 0.802 RESID 96 (F): N 122.778 122.778 121.795 0.983 RESID 96 (F): HA 4.341 4.341 4.123 0.218 RESID 96 (F): C 177.925 177.925 176.865 1.060 RESID 96 (F): CA 62.427 62.427 61.999 0.428 RESID 96 (F): H 8.454 8.454 8.463 -0.009 RESID 97 (T): N 117.115 117.115 116.522 0.593 RESID 97 (T): HA 3.369 3.369 3.834 -0.465 RESID 97 (T): C 176.185 176.185 176.864 -0.679 RESID 97 (T): CA 68.090 68.090 66.666 1.424 RESID 97 (T): CB 68.087 68.087 68.152 -0.065 RESID 97 (T): H 8.209 8.209 8.684 -0.475 RESID 98 (M): N 119.373 119.373 120.490 -1.117 RESID 98 (M): HA 4.360 4.360 4.407 -0.047 RESID 98 (M): C 177.887 177.887 178.557 -0.670 RESID 98 (M): CA 58.143 58.143 57.955 0.188 RESID 98 (M): CB 31.948 31.948 31.511 0.437 RESID 98 (M): H 8.958 8.958 8.825 0.133 RESID 99 (S): N 114.517 114.517 116.776 -2.259 RESID 99 (S): HA 4.043 4.043 4.063 -0.020 RESID 99 (S): C 176.195 176.195 176.699 -0.504 RESID 99 (S): CA 62.481 62.481 61.409 1.072 RESID 99 (S): CB 62.692 62.692 62.898 -0.205 RESID 99 (S): H 7.708 7.708 8.104 -0.396 RESID 100 (L): N 125.126 125.126 123.716 1.410 RESID 100 (L): HA 3.913 3.913 3.997 -0.084 RESID 100 (L): C 177.327 177.327 178.091 -0.764 RESID 100 (L): CA 58.005 58.005 57.261 0.744 RESID 100 (L): CB 41.841 41.841 41.722 0.119 RESID 100 (L): H 7.277 7.277 7.752 -0.475 RESID 101 (Y): N 120.940 120.940 119.683 1.257 RESID 101 (Y): HA 4.143 4.143 4.176 -0.033 RESID 101 (Y): C 176.784 176.784 177.408 -0.624 RESID 101 (Y): CA 61.543 61.543 60.184 1.359 RESID 101 (Y): CB 40.909 40.909 38.305 2.604 RESID 101 (Y): H 8.858 8.858 8.686 0.172 RESID 102 (N): N 119.067 119.067 117.644 1.423 RESID 102 (N): HA 4.116 4.116 4.028 0.088 RESID 102 (N): C 178.713 178.713 177.078 1.635 RESID 102 (N): CA 55.734 55.734 56.898 -1.164 RESID 102 (N): H 8.700 8.700 8.823 -0.123 RESID 103 (E): N 119.558 119.558 120.662 -1.104 RESID 103 (E): HA 3.944 3.944 3.938 0.006 RESID 103 (E): C 179.012 179.012 178.889 0.123 RESID 103 (E): CA 59.506 59.506 59.663 -0.157 RESID 103 (E): CB 29.349 29.349 29.510 -0.161 RESID 103 (E): H 7.599 7.599 8.081 -0.482 RESID 104 (K): N 120.218 120.218 118.458 1.760 RESID 104 (K): HA 4.051 4.051 4.029 0.022 RESID 104 (K): C 178.477 178.477 179.013 -0.536 RESID 104 (K): CA 56.534 56.534 58.576 -2.042 RESID 104 (K): CB 29.108 29.108 32.328 -3.220 RESID 104 (K): H 8.311 8.311 7.603 0.708 RESID 105 (L): N 122.110 122.110 119.604 2.506 RESID 105 (L): HA 3.774 3.774 3.895 -0.121 RESID 105 (L): C 180.224 180.224 178.655 1.569 RESID 105 (L): CA 58.148 58.148 57.755 0.393 RESID 105 (L): CB 42.394 42.394 41.244 1.150 RESID 105 (L): H 8.604 8.604 7.956 0.648 RESID 106 (K): N 119.031 119.031 119.395 -0.364 RESID 106 (K): HA 4.035 4.035 3.797 0.238 RESID 106 (K): C 178.496 178.496 178.902 -0.406 RESID 106 (K): CA 59.820 59.820 59.424 0.396 RESID 106 (K): CB 31.956 31.956 32.130 -0.174 RESID 106 (K): H 7.339 7.339 8.004 -0.665 RESID 107 (Q): N 121.417 121.417 117.638 3.779 RESID 107 (Q): HA 3.744 3.744 3.826 -0.082 RESID 107 (Q): C 178.103 178.103 178.750 -0.647 RESID 107 (Q): CA 58.582 58.582 58.246 0.336 RESID 107 (Q): CB 26.969 26.969 28.307 -1.338 RESID 107 (Q): H 7.590 7.590 7.441 0.149 RESID 108 (L): N 120.629 120.629 118.575 2.054 RESID 108 (L): HA 3.806 3.806 4.493 -0.687 RESID 108 (L): C 178.978 178.978 178.297 0.681 RESID 108 (L): CA 58.306 58.306 57.505 0.801 RESID 108 (L): CB 42.112 42.112 41.780 0.332 RESID 108 (L): H 8.450 8.450 7.397 1.053 RESID 109 (K): N 119.584 119.584 117.520 2.064 RESID 109 (K): HA 4.166 4.166 4.089 0.077 RESID 109 (K): C 177.859 177.859 177.118 0.741 RESID 109 (K): CA 58.746 58.746 58.741 0.005 RESID 109 (K): CB 32.637 32.637 32.729 -0.092 RESID 109 (K): H 7.295 7.295 7.781 -0.486 RESID 110 (D): N 116.950 116.950 113.287 3.663 RESID 110 (D): HA 4.604 4.604 4.964 -0.360 RESID 110 (D): C 177.157 177.157 175.025 2.132 RESID 110 (D): CA 55.768 55.768 54.305 1.463 RESID 110 (D): CB 42.724 42.724 43.497 -0.773 RESID 110 (D): H 7.807 7.807 7.704 0.103 RESID 111 (G): N 114.046 114.046 110.145 3.901 RESID 111 (G): CA 41.845 41.845 44.234 -2.389 RESID 111 (G): H 8.554 8.554 7.421 1.133 RESID 112 (P): HA 4.552 4.552 4.076 0.476 RESID 112 (P): C 174.967 174.967 175.846 -0.879 RESID 112 (P): CA 61.222 61.222 62.721 -1.499 RESID 112 (P): CB 35.056 35.056 32.278 2.778 RESID 113 (W): N 123.139 123.139 123.554 -0.415 RESID 113 (W): HA 4.650 4.650 4.882 -0.232 RESID 113 (W): C 174.604 174.604 175.314 -0.710 RESID 113 (W): CA 58.154 58.154 56.645 1.509 RESID 113 (W): CB 27.048 27.048 31.276 -4.228 RESID 113 (W): H 8.671 8.671 8.565 0.106 RESID 114 (D): N 121.440 121.440 119.243 2.197 RESID 114 (D): HA 4.930 4.930 4.822 0.108 RESID 114 (D): C 176.979 176.979 176.295 0.684 RESID 114 (D): CA 52.223 52.223 52.542 -0.319 RESID 114 (D): CB 43.192 43.192 42.288 0.903 RESID 114 (D): H 6.950 6.950 8.138 -1.188 RESID 115 (V): N 118.386 118.386 120.021 -1.635 RESID 115 (V): HA 3.825 3.825 3.746 0.079 RESID 115 (V): C 177.760 177.760 178.043 -0.283 RESID 115 (V): CA 65.611 65.611 66.152 -0.541 RESID 115 (V): CB 31.657 31.657 32.053 -0.396 RESID 115 (V): H 8.181 8.181 8.451 -0.270 RESID 116 (M): N 120.354 120.354 119.256 1.098 RESID 116 (M): HA 4.284 4.284 4.166 0.118 RESID 116 (M): C 179.336 179.336 178.382 0.954 RESID 116 (M): CA 57.392 57.392 58.763 -1.371 RESID 116 (M): CB 30.450 30.450 32.240 -1.790 RESID 116 (M): H 7.661 7.661 7.980 -0.319 RESID 117 (L): N 125.774 125.774 119.982 5.792 RESID 117 (L): HA 4.129 4.129 3.994 0.135 RESID 117 (L): C 178.399 178.399 177.876 0.523 RESID 117 (L): CA 58.353 58.353 58.552 -0.199 RESID 117 (L): CB 40.392 40.392 41.629 -1.237 RESID 117 (L): H 8.179 8.179 9.079 -0.900 RESID 118 (K): N 118.471 118.471 118.983 -0.512 RESID 118 (K): HA 3.824 3.824 3.965 -0.141 RESID 118 (K): C 178.259 178.259 179.096 -0.837 RESID 118 (K): CA 60.497 60.497 60.089 0.408 RESID 118 (K): CB 32.355 32.355 32.323 0.032 RESID 118 (K): H 7.359 7.359 7.521 -0.162 RESID 119 (R): N 117.838 117.838 118.731 -0.893 RESID 119 (R): HA 4.158 4.158 4.274 -0.116 RESID 119 (R): C 180.132 180.132 179.197 0.935 RESID 119 (R): CA 59.535 59.535 59.435 0.100 RESID 119 (R): CB 29.994 29.994 30.297 -0.303 RESID 119 (R): H 8.316 8.316 7.971 0.345 RESID 120 (S): N 117.258 117.258 116.855 0.403 RESID 120 (S): HA 4.374 4.374 4.295 0.079 RESID 120 (S): C 176.034 176.034 176.764 -0.730 RESID 120 (S): CA 62.728 62.728 62.041 0.687 RESID 120 (S): CB 63.050 63.050 62.549 0.501 RESID 120 (S): H 8.598 8.598 8.176 0.422 RESID 121 (L): N 125.307 125.307 121.985 3.322 RESID 121 (L): HA 4.192 4.192 4.114 0.078 RESID 121 (L): C 179.621 179.621 178.520 1.101 RESID 121 (L): CA 58.894 58.894 58.147 0.748 RESID 121 (L): CB 41.188 41.188 41.549 -0.361 RESID 121 (L): H 8.250 8.250 8.016 0.234 RESID 122 (W): N 120.444 120.444 119.269 1.175 RESID 122 (W): HA 4.368 4.368 4.325 0.043 RESID 122 (W): C 176.943 176.943 178.669 -1.726 RESID 122 (W): CA 61.452 61.452 61.349 0.103 RESID 122 (W): CB 29.823 29.823 29.223 0.600 RESID 122 (W): H 7.873 7.873 7.777 0.096 RESID 123 (C): N 120.188 120.188 119.516 0.672 RESID 123 (C): HA 4.264 4.264 4.242 0.022 RESID 123 (C): C 176.875 176.875 177.205 -0.330 RESID 123 (C): CA 60.573 60.573 61.965 -1.392 RESID 123 (C): CB 25.642 25.642 26.211 -0.569 RESID 123 (C): H 8.271 8.271 8.070 0.201 RESID 124 (C): N 116.760 116.760 119.478 -2.718 RESID 124 (C): HA 3.880 3.880 3.998 -0.118 RESID 124 (C): C 175.810 175.810 176.949 -1.139 RESID 124 (C): CA 65.646 65.646 64.290 1.356 RESID 124 (C): CB 28.069 28.069 27.762 0.307 RESID 124 (C): H 8.208 8.208 8.073 0.135 RESID 125 (I): N 121.167 121.167 121.103 0.064 RESID 125 (I): HA 3.580 3.580 3.758 -0.178 RESID 125 (I): C 179.302 179.302 177.595 1.707 RESID 125 (I): CA 67.663 67.663 65.932 1.731 RESID 125 (I): CB 37.988 37.988 37.544 0.444 RESID 125 (I): H 8.073 8.073 8.350 -0.277 RESID 126 (D): N 124.812 124.812 120.247 4.565 RESID 126 (D): HA 4.622 4.622 4.459 0.163 RESID 126 (D): C 178.091 178.091 178.957 -0.866 RESID 126 (D): CA 58.885 58.885 57.194 1.691 RESID 126 (D): CB 40.408 40.408 40.347 0.061 RESID 126 (D): H 8.778 8.778 7.762 1.016 RESID 127 (L): N 122.531 122.531 119.944 2.587 RESID 127 (L): HA 3.841 3.841 3.761 0.080 RESID 127 (L): C 179.582 179.582 178.900 0.682 RESID 127 (L): CA 58.632 58.632 57.784 0.848 RESID 127 (L): CB 42.680 42.680 41.557 1.123 RESID 127 (L): H 8.888 8.888 7.349 1.539 RESID 128 (I): N 121.311 121.311 119.052 2.259 RESID 128 (I): HA 3.938 3.938 3.696 0.242 RESID 128 (I): C 176.725 176.725 178.173 -1.448 RESID 128 (I): CA 60.922 60.922 65.003 -4.081 RESID 128 (I): CB 38.971 38.971 37.276 1.695 RESID 128 (I): H 7.469 7.469 7.856 -0.387 RESID 129 (N): N 122.727 122.727 118.391 4.336 RESID 129 (N): HA 4.582 4.582 4.501 0.081 RESID 129 (N): C 177.132 177.132 177.441 -0.309 RESID 129 (N): CA 52.982 52.982 56.485 -3.503 RESID 129 (N): CB 38.792 38.792 37.898 0.894 RESID 129 (N): H 8.173 8.173 8.201 -0.028 RESID 130 (I): N 120.527 120.527 122.549 -2.022 RESID 130 (I): HA 4.305 4.305 3.198 1.107 RESID 130 (I): C 175.796 175.796 177.633 -1.837 RESID 130 (I): CA 61.246 61.246 64.448 -3.202 RESID 130 (I): CB 38.797 38.797 36.202 2.595 RESID 130 (I): H 8.096 8.096 7.321 0.775 RESID 131 (D): N 122.165 122.165 120.629 1.536 RESID 131 (D): HA 4.416 4.416 4.083 0.333 RESID 131 (D): C 176.750 176.750 178.289 -1.539 RESID 131 (D): CA 55.955 55.955 58.589 -2.634 RESID 131 (D): CB 41.117 41.117 40.682 0.435 RESID 131 (D): H 8.157 8.157 7.809 0.348 RESID 132 (K): N 119.537 119.537 117.928 1.609 RESID 132 (K): HA 4.373 4.373 4.004 0.369 RESID 132 (K): C 176.405 176.405 178.189 -1.784 RESID 132 (K): CA 55.699 55.699 59.266 -3.567 RESID 132 (K): CB 32.822 32.822 32.247 0.575 RESID 132 (K): H 8.023 8.023 7.615 0.408 RESID 133 (L): N 120.242 120.242 120.018 0.224 RESID 133 (L): HA 4.158 4.158 4.312 -0.154 RESID 133 (L): C 178.449 178.449 179.827 -1.378 RESID 133 (L): CA 57.538 57.538 58.045 -0.507 RESID 133 (L): CB 41.572 41.572 42.880 -1.308 RESID 133 (L): H 8.024 8.024 7.749 0.275 RESID 134 (Q): N 117.985 117.985 118.324 -0.339 RESID 134 (Q): HA 4.018 4.018 3.823 0.195 RESID 134 (Q): C 179.500 179.500 176.966 2.534 RESID 134 (Q): CA 58.175 58.175 57.869 0.306 RESID 134 (Q): CB 29.102 29.102 28.192 0.909 RESID 134 (Q): H 8.536 8.536 8.374 0.162 RESID 135 (W): N 115.550 115.550 115.912 -0.362 RESID 135 (W): HA 4.991 4.991 4.935 0.056 RESID 135 (W): C 175.170 175.170 175.331 -0.161 RESID 135 (W): CA 59.426 59.426 56.058 3.368 RESID 135 (W): CB 26.894 26.894 28.305 -1.411 RESID 135 (W): H 7.727 7.727 7.427 0.300 RESID 136 (K): N 119.841 119.841 120.478 -0.637 RESID 136 (K): HA 3.830 3.830 4.059 -0.229 RESID 136 (K): C 178.330 178.330 178.785 -0.455 RESID 136 (K): CA 60.194 60.194 60.328 -0.134 RESID 136 (K): CB 32.902 32.902 32.459 0.443 RESID 136 (K): H 6.580 6.580 7.843 -1.263 RESID 137 (E): N 115.250 115.250 116.248 -0.998 RESID 137 (E): HA 4.177 4.177 4.147 0.030 RESID 137 (E): C 176.698 176.698 177.257 -0.559 RESID 137 (E): CA 57.766 57.766 58.559 -0.793 RESID 137 (E): CB 29.221 29.221 29.327 -0.106 RESID 137 (E): H 8.549 8.549 8.809 -0.260 RESID 138 (N): N 116.578 116.578 115.329 1.249 RESID 138 (N): HA 4.943 4.943 4.773 0.170 RESID 138 (N): C 173.448 173.448 174.417 -0.969 RESID 138 (N): CA 52.681 52.681 53.366 -0.685 RESID 138 (N): CB 40.833 40.833 39.609 1.224 RESID 138 (N): H 8.337 8.337 7.671 0.666 RESID 139 (I): N 120.835 120.835 120.030 0.805 RESID 139 (I): HA 4.339 4.339 4.253 0.086 RESID 139 (I): C 175.219 175.219 174.920 0.299 RESID 139 (I): CA 60.867 60.867 60.608 0.259 RESID 139 (I): CB 40.270 40.270 39.803 0.467 RESID 139 (I): H 7.138 7.138 7.246 -0.108 RESID 140 (M): N 123.319 123.319 121.931 1.388 RESID 140 (M): HA 4.324 4.324 4.510 -0.186 RESID 140 (M): C 177.931 177.931 177.310 0.621 RESID 140 (M): CA 58.511 58.511 54.547 3.964 RESID 140 (M): CB 65.156 65.156 64.190 0.966 RESID 140 (M): H 8.714 8.714 8.427 0.287 RESID 141 (L): N 120.610 120.610 124.095 -3.485 RESID 141 (L): HA 4.047 4.047 4.035 0.012 RESID 141 (L): C 177.281 177.281 178.932 -1.651 RESID 141 (L): CA 58.362 58.362 58.331 0.031 RESID 141 (L): H 8.333 8.333 8.890 -0.557 RESID 142 (D): N 121.268 121.268 121.198 0.070 RESID 142 (D): HA 4.415 4.415 4.425 -0.010 RESID 142 (D): C 175.916 175.916 178.289 -2.373 RESID 142 (D): CA 54.678 54.678 58.489 -3.811 RESID 142 (D): CB 68.329 68.329 68.296 0.033 RESID 142 (D): H 8.199 8.199 8.356 -0.157 RESID 143 (L): N 120.218 120.218 123.085 -2.867 RESID 143 (L): HA 4.108 4.108 4.131 -0.023 RESID 143 (L): C 176.205 176.205 179.141 -2.936 RESID 143 (L): CA 57.314 57.314 58.418 -1.104 RESID 143 (L): CB 39.700 39.700 41.754 -2.054 RESID 143 (L): H 7.858 7.858 8.198 -0.340 RESID 144 (I): N 121.582 121.582 124.820 -3.238 RESID 144 (I): HA 4.083 4.083 3.833 0.250 RESID 144 (I): C 177.130 177.130 177.752 -0.622 RESID 144 (I): CA 60.697 60.697 66.531 -5.834 RESID 144 (I): CB 38.565 38.565 37.523 1.042 RESID 144 (I): H 7.948 7.948 8.168 -0.220 RESID 145 (E): N 120.974 120.974 121.468 -0.494 RESID 145 (E): HA 4.049 4.049 4.214 -0.165 RESID 145 (E): C 179.664 179.664 178.738 0.926 RESID 145 (E): CA 59.673 59.673 59.330 0.343 RESID 145 (E): CB 29.521 29.521 29.594 -0.073 RESID 145 (E): H 7.869 7.869 7.925 -0.056 RESID 146 (Q): N 118.520 118.520 120.418 -1.898 RESID 146 (Q): HA 4.034 4.034 4.072 -0.038 RESID 146 (Q): C 178.820 178.820 177.668 1.152 RESID 146 (Q): CA 58.720 58.720 58.972 -0.252 RESID 146 (Q): CB 29.312 29.312 28.327 0.985 RESID 146 (Q): H 8.407 8.407 7.396 1.011 RESID 147 (G): N 108.998 108.998 109.184 -0.186 RESID 147 (G): HA 3.471 3.471 3.788 -0.317 RESID 147 (G): C 175.794 175.794 176.823 -1.029 RESID 147 (G): CA 47.525 47.525 48.040 -0.515 RESID 147 (G): CB 41.801 41.801 41.541 0.260 RESID 147 (G): H 8.059 8.059 7.561 0.498 RESID 148 (D): N 124.022 124.022 118.676 5.346 RESID 148 (D): HA 4.342 4.342 4.146 0.196 RESID 148 (D): C 175.607 175.607 178.553 -2.946 RESID 148 (D): CA 57.252 57.252 57.387 -0.135 RESID 148 (D): CB 39.918 39.918 40.393 -0.475 RESID 148 (D): H 8.522 8.522 8.496 0.026 RESID 149 (E): N 121.333 121.333 119.911 1.422 RESID 149 (E): HA 4.008 4.008 3.952 0.056 RESID 149 (E): C 175.652 175.652 178.729 -3.077 RESID 149 (E): CA 59.394 59.394 59.575 -0.181 RESID 149 (E): CB 32.048 32.048 32.254 -0.206 RESID 149 (E): H 7.768 7.768 8.084 -0.316 RESID 150 (L): N 120.820 120.820 119.289 1.531 RESID 150 (L): HA 3.718 3.718 4.027 -0.309 RESID 150 (L): C 179.476 179.476 179.354 0.122 RESID 150 (L): CA 57.656 57.656 57.934 -0.278 RESID 150 (L): CB 28.936 28.936 29.629 -0.693 RESID 150 (L): H 8.113 8.113 7.283 0.830 RESID 151 (Q): N 118.698 118.698 119.343 -0.645 RESID 151 (Q): HA 3.990 3.990 3.690 0.300 RESID 151 (Q): C 178.418 178.418 178.017 0.401 RESID 151 (Q): CA 58.570 58.570 59.530 -0.960 RESID 151 (Q): CB 38.409 38.409 37.426 0.983 RESID 151 (Q): H 8.282 8.282 7.557 0.725 RESID 152 (E): N 120.750 120.750 120.129 0.621 RESID 152 (E): HA 4.035 4.035 3.958 0.077 RESID 152 (E): C 178.916 178.916 178.828 0.088 RESID 152 (E): CA 59.223 59.223 59.363 -0.140 RESID 152 (E): CB 29.322 29.322 29.169 0.153 RESID 152 (E): H 7.499 7.499 8.157 -0.658 RESID 153 (V): N 120.317 120.317 120.573 -0.256 RESID 153 (V): HA 3.695 3.695 3.799 -0.104 RESID 153 (V): C 178.846 178.846 178.081 0.765 RESID 153 (V): CA 65.832 65.832 66.598 -0.766 RESID 153 (V): CB 31.921 31.921 31.751 0.170 RESID 153 (V): H 7.763 7.763 8.374 -0.611 RESID 154 (L): N 121.374 121.374 119.600 1.774 RESID 154 (L): HA 3.917 3.917 3.957 -0.040 RESID 154 (L): C 178.836 178.836 178.487 0.349 RESID 154 (L): CA 57.439 57.439 58.285 -0.846 RESID 154 (L): CB 41.797 41.797 41.086 0.711 RESID 154 (L): H 7.731 7.731 7.946 -0.215 RESID 155 (A): N 121.695 121.695 123.805 -2.110 RESID 155 (A): HA 4.145 4.145 3.778 0.367 RESID 155 (A): C 179.502 179.502 179.548 -0.046 RESID 155 (A): CA 54.175 54.175 55.386 -1.211 RESID 155 (A): CB 18.499 18.499 18.631 -0.132 RESID 155 (A): H 7.896 7.896 7.726 0.170 RESID 156 (M): N 117.652 117.652 118.140 -0.488 RESID 156 (M): HA 4.228 4.228 3.925 0.303 RESID 156 (M): C 177.366 177.366 178.688 -1.322 RESID 156 (M): CA 57.306 57.306 59.606 -2.300 RESID 156 (M): CB 32.373 32.373 32.617 -0.244 RESID 156 (M): H 7.778 7.778 8.367 -0.589 RESID 157 (N): N 117.853 117.853 117.187 0.666 RESID 157 (N): HA 4.588 4.588 4.168 0.420 RESID 157 (N): C 175.211 175.211 177.754 -2.543 RESID 157 (N): CA 54.068 54.068 57.252 -3.184 RESID 157 (N): CB 39.125 39.125 38.219 0.906 RESID 157 (N): H 8.009 8.009 8.395 -0.386 RESID 158 (N): N 117.684 117.684 117.418 0.266 RESID 158 (N): HA 4.612 4.612 4.329 0.283 RESID 158 (N): C 174.669 174.669 177.132 -2.463 RESID 158 (N): CA 53.554 53.554 56.205 -2.651 RESID 158 (N): CB 39.343 39.343 37.991 1.352 RESID 158 (N): H 7.951 7.951 8.851 -0.900 RESID 159 (N): N 119.399 119.399 118.063 1.336 RESID 159 (N): HA 4.583 4.583 4.422 0.161 RESID 159 (N): C 175.563 175.563 177.650 -2.087 RESID 159 (N): CA 53.901 53.901 56.455 -2.554 RESID 159 (N): CB 38.425 38.425 37.728 0.697 RESID 159 (N): H 8.319 8.319 7.712 0.607 RESID 160 (S): N 115.453 115.453 117.921 -2.468 RESID 160 (S): HA 4.324 4.324 4.094 0.230 RESID 160 (S): C 174.952 174.952 176.908 -1.956 RESID 160 (S): CA 58.851 58.851 61.275 -2.424 RESID 160 (S): CB 63.704 63.704 62.813 0.891 RESID 160 (S): H 8.297 8.297 7.489 0.808 RESID 161 (G): N 110.851 110.851 106.568 4.283 RESID 161 (G): HA 4.146 4.146 4.063 0.083 RESID 161 (G): C 173.974 173.974 177.677 -3.703 RESID 161 (G): CA 45.348 45.348 48.190 -2.842 RESID 161 (G): CB 42.245 42.245 41.712 0.534 RESID 161 (G): H 8.328 8.328 8.383 -0.055 RESID 162 (E): N 120.859 120.859 118.725 2.134 RESID 162 (E): HA 4.211 4.211 4.224 -0.013 RESID 162 (E): C 177.522 177.522 177.377 0.145 RESID 162 (E): CA 56.065 56.065 58.953 -2.888 RESID 162 (E): CB 29.852 29.852 28.919 0.933 RESID 162 (E): H 8.244 8.244 7.938 0.306 RESID 163 (L): N 124.226 124.226 118.067 6.159 RESID 163 (L): HA 3.889 3.889 4.304 -0.415 RESID 163 (L): C 178.043 178.043 176.725 1.318 RESID 163 (L): CA 57.163 57.163 54.371 2.792 RESID 163 (L): CB 41.840 41.840 41.847 -0.007 RESID 163 (L): H 8.337 8.337 7.593 0.744 RESID 164 (D): N 116.994 116.994 119.535 -2.541 RESID 164 (D): HA 4.327 4.327 4.268 0.059 RESID 164 (D): C 176.423 176.423 176.670 -0.247 RESID 164 (D): CA 55.427 55.427 54.695 0.732 RESID 164 (D): H 8.188 8.188 7.787 0.401 RESID 165 (D): N 118.967 118.967 118.484 0.483 RESID 165 (D): HA 4.443 4.443 4.449 -0.006 RESID 165 (D): C 175.654 175.654 176.194 -0.540 RESID 165 (D): CA 54.707 54.707 54.850 -0.143 RESID 165 (D): CB 40.973 40.973 41.250 -0.277 RESID 165 (D): H 7.701 7.701 7.879 -0.178 RESID 166 (I): N 122.002 122.002 119.376 2.626 RESID 166 (I): HA 4.049 4.049 4.031 0.018 RESID 166 (I): C 175.180 175.180 174.986 0.194 RESID 166 (I): CA 60.396 60.396 59.648 0.749 RESID 166 (I): CB 39.185 39.185 37.882 1.303 RESID 166 (I): H 7.388 7.388 7.234 0.154 N HA C CA CB H RESID 3 (S): 2.322 -0.195 -0.102 -0.404 -0.082 -0.393 RESID 4 (N): 3.802 -0.176 -1.015 -0.266 0.350 0.258 RESID 5 (A): -0.078 -0.397 -0.326 0.421 -0.578 1.160 RESID 6 (A): -3.712 -0.254 0.803 0.241 -0.096 0.505 RESID 7 (R): 1.680 -0.256 0.940 -0.130 -0.821 -0.236 RESID 8 (V): 3.551 -0.413 -0.302 0.577 -0.325 0.117 RESID 9 (V): -0.300 -0.280 -0.526 0.851 0.743 0.647 RESID 10 (A): 0.702 -0.122 -2.576 0.010 -0.672 -0.380 RESID 11 (T): 1.220 -0.138 -0.900 -0.710 -0.164 -0.439 RESID 12 (A): 1.444 -0.064 0.102 0.798 0.631 0.204 RESID 13 (K): 0.263 -0.130 1.777 -0.187 -0.042 0.283 RESID 14 (D): 2.526 -0.053 1.131 0.659 -0.478 -0.164 RESID 15 (F): 1.370 0.105 0.560 0.744 -1.512 0.279 RESID 16 (D): 1.870 -0.431 0.695 0.681 1.231 0.440 RESID 17 (K): -1.543 -0.079 0.642 0.023 -0.079 0.211 RESID 18 (V): -6.980 0.452 0.134 -2.030 -0.815 -0.158 RESID 19 (G): 0.961 ----- 0.588 0.509 ----- -0.013 RESID 20 (L): 2.187 0.320 0.994 -0.562 0.080 -0.154 RESID 21 (G): -1.872 ----- 0.293 -0.007 ----- 0.033 RESID 22 (I): -0.813 0.211 -1.519 -3.547 -1.906 0.333 RESID 23 (I): 0.617 -0.057 -0.125 1.799 0.165 -0.498 RESID 24 (G): -4.488 ----- -0.712 0.970 ----- -0.319 RESID 25 (Y): 0.029 -0.011 -1.136 0.279 0.203 -0.389 RESID 26 (Y): 0.027 -0.007 0.704 1.780 -0.765 -0.053 RESID 27 (L): -1.321 0.453 -0.057 0.371 1.458 0.412 RESID 28 (Q): 1.102 -0.158 -0.960 1.598 0.431 -0.274 RESID 29 (L): 0.829 -0.130 1.712 0.970 0.720 0.679 RESID 30 (Y): -0.353 0.329 -1.347 -2.008 1.327 -0.240 RESID 31 (A): 0.704 -0.291 -0.074 0.429 -0.265 0.090 RESID 32 (V): -2.012 -0.213 -0.990 0.905 0.348 0.344 RESID 33 (E): -0.325 -0.219 0.891 0.539 -0.368 -0.263 RESID 34 (L): 0.391 -0.194 1.505 -0.214 0.632 0.962 RESID 35 (I): 3.249 -0.072 -0.491 0.637 0.744 0.703 RESID 36 (L): -4.150 -0.012 0.007 -1.405 -1.205 0.559 RESID 37 (S): 3.151 -0.119 0.065 1.206 0.002 -0.509 RESID 38 (E): 1.541 0.039 -0.488 -0.321 -0.507 -0.331 RESID 39 (E): 2.575 -0.059 0.961 -0.138 0.120 -0.120 RESID 40 (D): -0.040 -0.105 -0.335 -0.626 -0.884 0.432 RESID 41 (R): -2.686 -0.158 0.954 -0.606 -2.129 -1.062 RESID 42 (S): 1.298 -0.409 0.366 0.964 -0.018 0.213 RESID 43 (Q): -0.107 0.051 0.430 -0.327 -0.825 0.274 RESID 44 (E): 0.254 -0.175 0.925 0.913 -0.557 0.289 RESID 45 (M): 3.143 0.267 -0.567 -1.695 -0.131 -0.225 RESID 46 (T): 3.744 -0.274 0.127 0.498 -0.507 -0.437 RESID 47 (A): 0.773 -0.064 0.431 0.305 -0.679 0.460 RESID 48 (L): 1.417 0.134 -0.477 0.191 -0.444 -0.059 RESID 49 (A): 0.431 -0.055 -0.649 0.731 -1.169 0.296 RESID 50 (T): -1.850 -0.053 -0.589 -0.425 0.276 0.323 RESID 51 (E): 1.601 0.210 1.028 0.028 -0.110 0.135 RESID 52 (L): 2.481 -0.125 -0.164 0.334 0.306 1.242 RESID 53 (L): 0.209 0.163 1.006 0.469 0.311 0.807 RESID 54 (D): 2.003 0.005 0.791 0.389 -0.318 0.129 RESID 55 (T): 3.745 -0.167 0.100 0.181 0.133 0.813 RESID 56 (I): 2.588 -0.074 0.003 -0.214 0.863 0.332 RESID 57 (E): -0.053 0.094 0.553 -0.514 -0.510 0.059 RESID 58 (A): 0.021 -0.073 0.362 0.106 -0.460 -0.267 RESID 59 (F): 1.589 -0.045 -0.086 0.071 -0.305 -0.640 RESID 60 (K): -2.181 -0.147 1.285 0.618 -0.057 -0.640 RESID 61 (K): 0.730 -0.007 0.124 -0.718 0.371 -0.336 RESID 62 (E): 4.700 -0.109 1.156 0.176 -0.208 0.378 RESID 63 (I): 1.306 -0.486 0.692 1.135 -2.409 0.401 RESID 64 (G): -1.552 ----- 0.231 -1.093 ----- -0.567 RESID 65 (G): 1.222 ----- -0.117 0.538 ----- -0.376 RESID 66 (E): 2.082 0.053 0.516 -1.759 0.186 -0.341 RESID 67 (S): 5.840 -0.304 -0.634 -1.166 -0.184 0.010 RESID 68 (E): -0.008 0.080 -1.720 -2.299 0.617 -0.611 RESID 69 (A): 2.884 -0.084 -0.617 -2.047 1.189 -0.205 RESID 70 (E): 3.783 0.140 1.893 -1.683 0.412 0.629 RESID 71 (D): 1.976 0.049 -0.257 -2.126 -0.434 0.634 RESID 72 (S): 3.396 -0.392 1.295 0.618 -0.135 0.144 RESID 73 (D): -0.403 -0.103 0.684 -0.107 0.616 -0.443 RESID 74 (K): 3.133 -0.135 -0.744 -0.580 -0.628 0.406 RESID 75 (S): 0.243 -0.106 -0.493 -0.516 0.534 0.121 RESID 76 (L): 0.393 0.014 0.678 -0.782 -0.084 0.159 RESID 77 (H): 2.258 0.200 0.923 -1.331 0.647 -0.232 RESID 78 (V): 1.363 -0.048 -0.108 -0.079 0.320 0.481 RESID 79 (M): 0.493 -0.101 2.725 0.025 1.886 0.180 RESID 80 (N): -0.039 -0.354 1.263 -0.036 1.000 -0.269 RESID 81 (T): -1.485 -0.068 -1.415 -0.401 0.412 0.085 RESID 82 (L): -1.777 0.015 -1.190 -1.616 0.715 0.030 RESID 83 (I): 1.517 -0.103 -0.894 -0.887 -0.228 0.248 RESID 84 (H): 0.748 0.100 -0.111 -0.417 0.955 -1.292 RESID 85 (D): 2.469 -0.179 -1.326 -0.198 0.239 0.546 RESID 86 (Q): -4.075 -0.178 0.266 -0.830 0.336 0.299 RESID 87 (E): 1.314 0.339 -0.045 -0.562 0.234 0.201 RESID 88 (K): -0.259 -0.285 -1.463 0.554 0.034 -0.839 RESID 89 (A): 0.451 -0.293 -1.447 0.792 0.746 0.582 RESID 90 (K): -1.395 1.309 -0.903 0.187 1.392 -0.727 RESID 91 (I): -1.713 -0.175 0.587 -1.039 -0.327 -0.111 RESID 92 (Y): 1.082 -0.065 0.272 -0.074 0.831 0.713 RESID 93 (M): -2.283 -0.123 2.414 -0.562 -1.406 -0.491 RESID 94 (L): 4.954 -0.058 -0.400 0.246 0.613 0.256 RESID 95 (N): 3.067 -0.095 0.776 -0.054 ----- 0.802 RESID 96 (F): 0.983 0.218 1.060 0.428 ----- -0.009 RESID 97 (T): 0.593 -0.465 -0.679 1.424 -0.065 -0.475 RESID 98 (M): -1.117 -0.047 -0.670 0.188 0.437 0.133 RESID 99 (S): -2.259 -0.020 -0.504 1.072 -0.205 -0.396 RESID 100 (L): 1.410 -0.084 -0.764 0.744 0.119 -0.475 RESID 101 (Y): 1.257 -0.033 -0.624 1.359 2.604 0.172 RESID 102 (N): 1.423 0.088 1.635 -1.164 ----- -0.123 RESID 103 (E): -1.104 0.006 0.123 -0.157 -0.161 -0.482 RESID 104 (K): 1.760 0.022 -0.536 -2.042 -3.220 0.708 RESID 105 (L): 2.506 -0.121 1.569 0.393 1.150 0.648 RESID 106 (K): -0.364 0.238 -0.406 0.396 -0.174 -0.665 RESID 107 (Q): 3.779 -0.082 -0.647 0.336 -1.338 0.149 RESID 108 (L): 2.054 -0.687 0.681 0.801 0.332 1.053 RESID 109 (K): 2.064 0.077 0.741 0.005 -0.092 -0.486 RESID 110 (D): 3.663 -0.360 2.132 1.463 -0.773 0.103 RESID 111 (G): 3.901 ----- ----- -2.389 ----- 1.133 RESID 112 (P): ----- 0.476 -0.879 -1.499 2.778 ----- RESID 113 (W): -0.415 -0.232 -0.710 1.509 -4.228 0.106 RESID 114 (D): 2.197 0.108 0.684 -0.319 0.903 -1.188 RESID 115 (V): -1.635 0.079 -0.283 -0.541 -0.396 -0.270 RESID 116 (M): 1.098 0.118 0.954 -1.371 -1.790 -0.319 RESID 117 (L): 5.792 0.135 0.523 -0.199 -1.237 -0.900 RESID 118 (K): -0.512 -0.141 -0.837 0.408 0.032 -0.162 RESID 119 (R): -0.893 -0.116 0.935 0.100 -0.303 0.345 RESID 120 (S): 0.403 0.079 -0.730 0.687 0.501 0.422 RESID 121 (L): 3.322 0.078 1.101 0.748 -0.361 0.234 RESID 122 (W): 1.175 0.043 -1.726 0.103 0.600 0.096 RESID 123 (C): 0.672 0.022 -0.330 -1.392 -0.569 0.201 RESID 124 (C): -2.718 -0.118 -1.139 1.356 0.307 0.135 RESID 125 (I): 0.064 -0.178 1.707 1.731 0.444 -0.277 RESID 126 (D): 4.565 0.163 -0.866 1.691 0.061 1.016 RESID 127 (L): 2.587 0.080 0.682 0.848 1.123 1.539 RESID 128 (I): 2.259 0.242 -1.448 -4.081 1.695 -0.387 RESID 129 (N): 4.336 0.081 -0.309 -3.503 0.894 -0.028 RESID 130 (I): -2.022 1.107 -1.837 -3.202 2.595 0.775 RESID 131 (D): 1.536 0.333 -1.539 -2.634 0.435 0.348 RESID 132 (K): 1.609 0.369 -1.784 -3.567 0.575 0.408 RESID 133 (L): 0.224 -0.154 -1.378 -0.507 -1.308 0.275 RESID 134 (Q): -0.339 0.195 2.534 0.306 0.909 0.162 RESID 135 (W): -0.362 0.056 -0.161 3.368 -1.411 0.300 RESID 136 (K): -0.637 -0.229 -0.455 -0.134 0.443 -1.263 RESID 137 (E): -0.998 0.030 -0.559 -0.793 -0.106 -0.260 RESID 138 (N): 1.249 0.170 -0.969 -0.685 1.224 0.666 RESID 139 (I): 0.805 0.086 0.299 0.259 0.467 -0.108 RESID 140 (M): 1.388 -0.186 0.621 3.964 0.966 0.287 RESID 141 (L): -3.485 0.012 -1.651 0.031 ----- -0.557 RESID 142 (D): 0.070 -0.010 -2.373 -3.811 0.033 -0.157 RESID 143 (L): -2.867 -0.023 -2.936 -1.104 -2.054 -0.340 RESID 144 (I): -3.238 0.250 -0.622 -5.834 1.042 -0.220 RESID 145 (E): -0.494 -0.165 0.926 0.343 -0.073 -0.056 RESID 146 (Q): -1.898 -0.038 1.152 -0.252 0.985 1.011 RESID 147 (G): -0.186 -0.317 -1.029 -0.515 0.260 0.498 RESID 148 (D): 5.346 0.196 -2.946 -0.135 -0.475 0.026 RESID 149 (E): 1.422 0.056 -3.077 -0.181 -0.206 -0.316 RESID 150 (L): 1.531 -0.309 0.122 -0.278 -0.693 0.830 RESID 151 (Q): -0.645 0.300 0.401 -0.960 0.983 0.725 RESID 152 (E): 0.621 0.077 0.088 -0.140 0.153 -0.658 RESID 153 (V): -0.256 -0.104 0.765 -0.766 0.170 -0.611 RESID 154 (L): 1.774 -0.040 0.349 -0.846 0.711 -0.215 RESID 155 (A): -2.110 0.367 -0.046 -1.211 -0.132 0.170 RESID 156 (M): -0.488 0.303 -1.322 -2.300 -0.244 -0.589 RESID 157 (N): 0.666 0.420 -2.543 -3.184 0.906 -0.386 RESID 158 (N): 0.266 0.283 -2.463 -2.651 1.352 -0.900 RESID 159 (N): 1.336 0.161 -2.087 -2.554 0.697 0.607 RESID 160 (S): -2.468 0.230 -1.956 -2.424 0.891 0.808 RESID 161 (G): 4.283 0.083 -3.703 -2.842 0.534 -0.055 RESID 162 (E): 2.134 -0.013 0.145 -2.888 0.933 0.306 RESID 163 (L): 6.159 -0.415 1.318 2.792 -0.007 0.744 RESID 164 (D): -2.541 0.059 -0.247 0.732 ----- 0.401 RESID 165 (D): 0.483 -0.006 -0.540 -0.143 -0.277 -0.178 RESID 166 (I): 2.626 0.018 0.194 0.749 1.303 0.154 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 195 Average Difference: -0.597 +/- 2.153 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 206 Average Difference: 0.002 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 194 Average Difference: 0.046 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 199 Average Difference: 0.171 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 177 Average Difference: -0.099 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 196 Average Difference: -0.084 +/- 0.490 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.503 -1.058 RESID 2 (A): HA 4.045 4.045 4.006 0.039 RESID 2 (A): C 179.992 179.992 178.707 1.285 RESID 2 (A): CA 55.140 55.140 54.969 0.171 RESID 2 (A): CB 18.482 18.482 18.207 0.275 RESID 2 (A): H 8.545 8.545 8.505 0.040 RESID 3 (S): N 115.544 115.544 112.444 3.100 RESID 3 (S): HA 4.030 4.030 4.121 -0.091 RESID 3 (S): C 176.584 176.584 176.699 -0.115 RESID 3 (S): CA 60.748 60.748 60.936 -0.188 RESID 3 (S): CB 62.416 62.416 62.641 -0.225 RESID 3 (S): H 8.009 8.009 8.419 -0.410 RESID 4 (N): N 123.103 123.103 120.713 2.390 RESID 4 (N): HA 4.318 4.318 4.454 -0.136 RESID 4 (N): C 176.215 176.215 177.212 -0.997 RESID 4 (N): CA 55.580 55.580 55.561 0.019 RESID 4 (N): CB 38.154 38.154 37.816 0.338 RESID 4 (N): H 7.965 7.965 7.799 0.166 RESID 5 (A): N 122.314 122.314 123.253 -0.939 RESID 5 (A): HA 3.560 3.560 3.799 -0.239 RESID 5 (A): C 178.543 178.543 178.803 -0.260 RESID 5 (A): CA 55.774 55.774 54.990 0.783 RESID 5 (A): CB 17.638 17.638 18.099 -0.460 RESID 5 (A): H 8.721 8.721 7.557 1.164 RESID 6 (A): N 117.886 117.886 121.398 -3.512 RESID 6 (A): HA 3.784 3.784 3.963 -0.179 RESID 6 (A): C 180.378 180.378 179.338 1.040 RESID 6 (A): CA 55.240 55.240 55.040 0.200 RESID 6 (A): CB 17.890 17.890 18.049 -0.159 RESID 6 (A): H 7.891 7.891 7.448 0.443 RESID 7 (R): N 120.992 120.992 119.450 1.542 RESID 7 (R): HA 3.770 3.770 4.044 -0.274 RESID 7 (R): C 179.531 179.531 178.635 0.896 RESID 7 (R): CA 59.249 59.249 59.403 -0.154 RESID 7 (R): CB 29.546 29.546 30.419 -0.873 RESID 7 (R): H 7.503 7.503 7.960 -0.457 RESID 8 (V): N 123.707 123.707 119.894 3.813 RESID 8 (V): HA 3.285 3.285 3.793 -0.508 RESID 8 (V): C 177.740 177.740 178.026 -0.286 RESID 8 (V): CA 67.839 67.839 66.557 1.282 RESID 8 (V): CB 31.516 31.516 31.176 0.340 RESID 8 (V): H 8.176 8.176 8.418 -0.242 RESID 9 (V): N 119.893 119.893 120.324 -0.431 RESID 9 (V): HA 3.286 3.286 3.599 -0.313 RESID 9 (V): C 177.535 177.535 178.286 -0.751 RESID 9 (V): CA 67.549 67.549 66.310 1.239 RESID 9 (V): CB 31.683 31.683 30.666 1.017 RESID 9 (V): H 8.329 8.329 8.009 0.320 RESID 10 (A): N 122.541 122.541 122.070 0.471 RESID 10 (A): HA 3.971 3.971 4.086 -0.115 RESID 10 (A): C 177.093 177.093 179.757 -2.664 RESID 10 (A): CA 55.448 55.448 55.551 -0.103 RESID 10 (A): CB 17.791 17.791 18.443 -0.652 RESID 10 (A): H 7.802 7.802 8.686 -0.884 RESID 11 (T): N 116.946 116.946 115.430 1.516 RESID 11 (T): HA 3.821 3.821 4.015 -0.194 RESID 11 (T): C 175.702 175.702 176.640 -0.938 RESID 11 (T): CA 66.531 66.531 66.191 0.340 RESID 11 (T): CB 68.493 68.493 68.439 0.054 RESID 11 (T): H 8.187 8.187 8.625 -0.438 RESID 12 (A): N 125.357 125.357 123.962 1.395 RESID 12 (A): HA 4.003 4.003 4.115 -0.112 RESID 12 (A): C 179.401 179.401 179.373 0.028 RESID 12 (A): CA 56.083 56.083 55.303 0.780 RESID 12 (A): CB 18.855 18.855 18.218 0.637 RESID 12 (A): H 8.641 8.641 8.190 0.451 RESID 13 (K): N 117.246 117.246 117.181 0.065 RESID 13 (K): HA 3.964 3.964 4.256 -0.292 RESID 13 (K): C 180.132 180.132 178.374 1.758 RESID 13 (K): CA 58.991 58.991 59.220 -0.229 RESID 13 (K): CB 32.014 32.014 32.063 -0.049 RESID 13 (K): H 7.961 7.961 7.687 0.274 RESID 14 (D): N 122.162 122.162 119.852 2.310 RESID 14 (D): HA 4.355 4.355 4.402 -0.047 RESID 14 (D): C 179.394 179.394 178.332 1.062 RESID 14 (D): CA 57.524 57.524 56.920 0.604 RESID 14 (D): CB 39.984 39.984 40.400 -0.416 RESID 14 (D): H 7.702 7.702 7.775 -0.073 RESID 15 (F): N 119.552 119.552 118.001 1.551 RESID 15 (F): HA 4.307 4.307 4.251 0.056 RESID 15 (F): C 178.383 178.383 177.884 0.499 RESID 15 (F): CA 62.313 62.313 61.532 0.781 RESID 15 (F): CB 37.340 37.340 38.878 -1.538 RESID 15 (F): H 7.970 7.970 7.557 0.413 RESID 16 (D): N 121.464 121.464 119.696 1.768 RESID 16 (D): HA 4.016 4.016 4.455 -0.439 RESID 16 (D): C 179.923 179.923 179.241 0.682 RESID 16 (D): CA 58.030 58.030 57.351 0.679 RESID 16 (D): CB 41.407 41.407 40.158 1.249 RESID 16 (D): H 8.259 8.259 7.871 0.388 RESID 17 (K): N 118.806 118.806 120.655 -1.849 RESID 17 (K): HA 4.047 4.047 4.114 -0.067 RESID 17 (K): C 178.432 178.432 177.810 0.622 RESID 17 (K): CA 59.018 59.018 59.140 -0.122 RESID 17 (K): CB 32.592 32.592 32.666 -0.074 RESID 17 (K): H 7.842 7.842 7.656 0.186 RESID 18 (V): N 110.416 110.416 117.107 -6.691 RESID 18 (V): HA 4.523 4.523 4.091 0.432 RESID 18 (V): C 176.089 176.089 175.652 0.437 RESID 18 (V): CA 60.797 60.797 62.812 -2.015 RESID 18 (V): CB 31.194 31.194 32.239 -1.045 RESID 18 (V): H 7.198 7.198 7.341 -0.143 RESID 19 (G): N 109.008 109.008 107.596 1.412 RESID 19 (G): C 175.070 175.070 174.898 0.172 RESID 19 (G): CA 45.842 45.842 45.434 0.408 RESID 19 (G): H 7.731 7.731 7.705 0.026 RESID 20 (L): N 125.244 125.244 123.023 2.221 RESID 20 (L): HA 4.938 4.938 4.610 0.328 RESID 20 (L): C 177.890 177.890 176.985 0.905 RESID 20 (L): CA 52.674 52.674 53.142 -0.468 RESID 20 (L): CB 40.239 40.239 39.922 0.316 RESID 20 (L): H 8.102 8.102 8.449 -0.347 RESID 21 (G): N 108.031 108.031 109.650 -1.619 RESID 21 (G): C 176.174 176.174 175.866 0.308 RESID 21 (G): CA 47.352 47.352 47.482 -0.130 RESID 21 (G): H 8.046 8.046 7.984 0.062 RESID 22 (I): N 121.173 121.173 121.993 -0.820 RESID 22 (I): HA 3.944 3.944 3.717 0.227 RESID 22 (I): C 176.119 176.119 177.640 -1.521 RESID 22 (I): CA 61.179 61.179 64.718 -3.539 RESID 22 (I): CB 35.934 35.934 37.907 -1.973 RESID 22 (I): H 8.395 8.395 8.037 0.358 RESID 23 (I): N 120.647 120.647 120.448 0.199 RESID 23 (I): HA 3.713 3.713 3.787 -0.074 RESID 23 (I): C 178.458 178.458 178.579 -0.121 RESID 23 (I): CA 64.266 64.266 62.161 2.105 RESID 23 (I): CB 36.272 36.272 36.118 0.153 RESID 23 (I): H 6.824 6.824 7.550 -0.726 RESID 24 (G): N 103.326 103.326 107.855 -4.529 RESID 24 (G): C 174.914 174.914 175.680 -0.766 RESID 24 (G): CA 47.998 47.998 47.113 0.885 RESID 24 (G): H 7.412 7.412 7.924 -0.512 RESID 25 (Y): N 124.188 124.188 124.067 0.121 RESID 25 (Y): HA 3.734 3.734 3.791 -0.057 RESID 25 (Y): C 176.055 176.055 177.178 -1.123 RESID 25 (Y): CA 60.962 60.962 60.676 0.286 RESID 25 (Y): CB 37.888 37.888 37.712 0.176 RESID 25 (Y): H 7.861 7.861 8.332 -0.471 RESID 26 (Y): N 117.390 117.390 117.432 -0.042 RESID 26 (Y): HA 3.881 3.881 3.933 -0.052 RESID 26 (Y): C 178.653 178.653 177.943 0.710 RESID 26 (Y): CA 64.270 64.270 62.395 1.875 RESID 26 (Y): CB 37.453 37.453 38.188 -0.735 RESID 26 (Y): H 7.594 7.594 7.616 -0.022 RESID 27 (L): N 118.536 118.536 119.512 -0.976 RESID 27 (L): HA 4.277 4.277 3.813 0.464 RESID 27 (L): C 179.025 179.025 178.902 0.123 RESID 27 (L): CA 58.382 58.382 58.267 0.115 RESID 27 (L): CB 42.595 42.595 41.031 1.564 RESID 27 (L): H 8.226 8.226 7.899 0.327 RESID 28 (Q): N 119.110 119.110 118.005 1.105 RESID 28 (Q): HA 3.665 3.665 3.815 -0.150 RESID 28 (Q): C 177.406 177.406 178.386 -0.980 RESID 28 (Q): CA 60.626 60.626 58.990 1.636 RESID 28 (Q): CB 28.959 28.959 28.493 0.466 RESID 28 (Q): H 8.007 8.007 8.136 -0.129 RESID 29 (L): N 121.623 121.623 120.906 0.717 RESID 29 (L): HA 3.718 3.718 3.871 -0.153 RESID 29 (L): C 179.706 179.706 178.149 1.557 RESID 29 (L): CA 58.382 58.382 57.572 0.810 RESID 29 (L): CB 42.114 42.114 41.430 0.684 RESID 29 (L): H 7.938 7.938 7.246 0.692 RESID 30 (Y): N 120.084 120.084 120.799 -0.715 RESID 30 (Y): HA 4.132 4.132 4.032 0.100 RESID 30 (Y): C 175.611 175.611 177.173 -1.562 RESID 30 (Y): CA 58.951 58.951 59.637 -0.686 RESID 30 (Y): CB 39.302 39.302 37.779 1.523 RESID 30 (Y): H 7.974 7.974 8.098 -0.124 RESID 31 (A): N 121.802 121.802 121.063 0.739 RESID 31 (A): HA 3.343 3.343 3.396 -0.053 RESID 31 (A): C 178.911 178.911 178.946 -0.035 RESID 31 (A): CA 55.429 55.429 54.819 0.610 RESID 31 (A): CB 17.895 17.895 18.115 -0.220 RESID 31 (A): H 8.504 8.504 8.286 0.218 RESID 32 (V): N 116.528 116.528 118.525 -1.997 RESID 32 (V): HA 3.249 3.249 3.418 -0.169 RESID 32 (V): C 176.963 176.963 178.058 -1.095 RESID 32 (V): CA 67.723 67.723 67.151 0.572 RESID 32 (V): CB 31.403 31.403 31.127 0.276 RESID 32 (V): H 8.027 8.027 8.120 -0.093 RESID 33 (E): N 118.609 118.609 119.075 -0.466 RESID 33 (E): HA 3.804 3.804 4.015 -0.211 RESID 33 (E): C 180.234 180.234 179.175 1.059 RESID 33 (E): CA 59.446 59.446 59.175 0.271 RESID 33 (E): CB 28.711 28.711 29.584 -0.873 RESID 33 (E): H 7.299 7.299 7.556 -0.257 RESID 34 (L): N 120.831 120.831 121.762 -0.931 RESID 34 (L): HA 3.702 3.702 3.841 -0.139 RESID 34 (L): C 180.024 180.024 178.564 1.460 RESID 34 (L): CA 57.815 57.815 57.883 -0.068 RESID 34 (L): CB 42.097 42.097 41.656 0.441 RESID 34 (L): H 8.168 8.168 7.489 0.679 RESID 35 (I): N 120.733 120.733 118.405 2.328 RESID 35 (I): HA 3.589 3.589 3.504 0.085 RESID 35 (I): C 178.501 178.501 178.492 0.009 RESID 35 (I): CA 65.363 65.363 65.340 0.023 RESID 35 (I): CB 38.960 38.960 37.711 1.249 RESID 35 (I): H 8.064 8.064 7.869 0.195 RESID 36 (L): N 115.519 115.519 118.612 -3.093 RESID 36 (L): HA 3.958 3.958 4.010 -0.052 RESID 36 (L): C 178.244 178.244 177.926 0.318 RESID 36 (L): CA 56.069 56.069 57.226 -1.157 RESID 36 (L): CB 40.528 40.528 41.853 -1.325 RESID 36 (L): H 8.370 8.370 7.514 0.856 RESID 37 (S): N 113.976 113.976 110.817 3.159 RESID 37 (S): HA 4.197 4.197 4.253 -0.056 RESID 37 (S): C 173.934 173.934 175.325 -1.391 RESID 37 (S): CA 60.204 60.204 59.373 0.831 RESID 37 (S): CB 63.507 63.507 63.585 -0.078 RESID 37 (S): H 7.523 7.523 7.765 -0.242 RESID 38 (E): N 123.219 123.219 122.513 0.706 RESID 38 (E): HA 4.426 4.426 4.332 0.094 RESID 38 (E): C 175.767 175.767 176.211 -0.444 RESID 38 (E): CA 55.046 55.046 55.411 -0.365 RESID 38 (E): CB 30.395 30.395 29.873 0.522 RESID 38 (E): H 7.185 7.185 7.522 -0.337 RESID 39 (E): N 126.955 126.955 124.854 2.101 RESID 39 (E): HA 3.985 3.985 4.114 -0.129 RESID 39 (E): C 176.861 176.861 176.318 0.543 RESID 39 (E): CA 58.331 58.331 58.227 0.104 RESID 39 (E): CB 30.008 30.008 29.997 0.011 RESID 39 (E): H 8.632 8.632 8.748 -0.116 RESID 40 (D): N 119.763 119.763 119.864 -0.101 RESID 40 (D): HA 4.616 4.616 4.757 -0.141 RESID 40 (D): C 174.989 174.989 175.767 -0.778 RESID 40 (D): CA 53.281 53.281 54.276 -0.995 RESID 40 (D): CB 39.814 39.814 40.779 -0.965 RESID 40 (D): H 8.560 8.560 8.467 0.093 RESID 41 (R): N 119.595 119.595 122.059 -2.464 RESID 41 (R): HA 4.390 4.390 4.594 -0.204 RESID 41 (R): C 175.553 175.553 174.852 0.701 RESID 41 (R): CA 54.707 54.707 55.208 -0.501 RESID 41 (R): CB 31.865 31.865 33.274 -1.409 RESID 41 (R): H 7.443 7.443 8.514 -1.071 RESID 42 (S): N 119.463 119.463 117.405 2.058 RESID 42 (S): HA 4.381 4.381 4.734 -0.353 RESID 42 (S): C 175.361 175.361 175.264 0.097 RESID 42 (S): CA 57.137 57.137 56.218 0.919 RESID 42 (S): CB 65.166 65.166 64.736 0.430 RESID 42 (S): H 8.556 8.556 8.476 0.080 RESID 43 (Q): N 122.535 122.535 123.264 -0.729 RESID 43 (Q): HA 4.018 4.018 3.977 0.041 RESID 43 (Q): C 178.768 178.768 178.030 0.738 RESID 43 (Q): CA 59.073 59.073 59.882 -0.809 RESID 43 (Q): CB 27.871 27.871 28.719 -0.848 RESID 43 (Q): H 9.087 9.087 8.980 0.107 RESID 44 (E): N 120.308 120.308 119.787 0.521 RESID 44 (E): HA 3.982 3.982 4.106 -0.124 RESID 44 (E): C 179.737 179.737 178.799 0.938 RESID 44 (E): CA 60.142 60.142 59.230 0.912 RESID 44 (E): CB 28.801 28.801 29.292 -0.491 RESID 44 (E): H 8.958 8.958 7.913 1.045 RESID 45 (M): N 120.968 120.968 118.512 2.456 RESID 45 (M): HA 4.432 4.432 4.193 0.239 RESID 45 (M): C 178.153 178.153 178.681 -0.528 RESID 45 (M): CA 57.117 57.117 58.888 -1.770 RESID 45 (M): CB 32.517 32.517 32.544 -0.027 RESID 45 (M): H 7.740 7.740 7.941 -0.201 RESID 46 (T): N 120.159 120.159 116.450 3.709 RESID 46 (T): HA 3.620 3.620 3.888 -0.268 RESID 46 (T): C 176.389 176.389 176.294 0.095 RESID 46 (T): CA 67.416 67.416 66.978 0.438 RESID 46 (T): CB 68.208 68.208 68.716 -0.508 RESID 46 (T): H 8.190 8.190 8.587 -0.397 RESID 47 (A): N 124.729 124.729 123.850 0.879 RESID 47 (A): HA 4.060 4.060 4.198 -0.138 RESID 47 (A): C 179.554 179.554 179.267 0.287 RESID 47 (A): CA 55.195 55.195 54.775 0.420 RESID 47 (A): CB 17.654 17.654 18.279 -0.625 RESID 47 (A): H 8.292 8.292 7.784 0.508 RESID 48 (L): N 122.244 122.244 121.060 1.184 RESID 48 (L): HA 4.195 4.195 4.071 0.124 RESID 48 (L): C 178.022 178.022 178.534 -0.512 RESID 48 (L): CA 57.695 57.695 57.512 0.183 RESID 48 (L): CB 41.236 41.236 41.672 -0.436 RESID 48 (L): H 7.723 7.723 7.852 -0.129 RESID 49 (A): N 120.883 120.883 120.534 0.349 RESID 49 (A): HA 3.854 3.854 3.893 -0.039 RESID 49 (A): C 178.770 178.770 179.428 -0.658 RESID 49 (A): CA 55.836 55.836 55.204 0.632 RESID 49 (A): CB 17.137 17.137 18.279 -1.142 RESID 49 (A): H 8.210 8.210 8.005 0.205 RESID 50 (T): N 113.676 113.676 115.348 -1.672 RESID 50 (T): HA 3.765 3.765 3.834 -0.069 RESID 50 (T): C 175.836 175.836 176.457 -0.621 RESID 50 (T): CA 66.975 66.975 67.339 -0.364 RESID 50 (T): CB 68.976 68.976 68.731 0.245 RESID 50 (T): H 7.891 7.891 7.557 0.334 RESID 51 (E): N 123.445 123.445 121.958 1.487 RESID 51 (E): HA 4.221 4.221 4.007 0.214 RESID 51 (E): C 179.906 179.906 178.872 1.034 RESID 51 (E): CA 59.436 59.436 59.415 0.021 RESID 51 (E): CB 29.498 29.498 29.622 -0.124 RESID 51 (E): H 7.877 7.877 7.926 -0.049 RESID 52 (L): N 121.629 121.629 119.233 2.396 RESID 52 (L): HA 3.907 3.907 4.024 -0.117 RESID 52 (L): C 178.993 178.993 179.133 -0.140 RESID 52 (L): CA 57.840 57.840 57.583 0.257 RESID 52 (L): CB 42.076 42.076 41.829 0.247 RESID 52 (L): H 8.670 8.670 7.558 1.112 RESID 53 (L): N 119.996 119.996 119.654 0.342 RESID 53 (L): HA 3.949 3.949 3.792 0.157 RESID 53 (L): C 179.950 179.950 178.939 1.011 RESID 53 (L): CA 58.480 58.480 58.021 0.459 RESID 53 (L): CB 41.341 41.341 41.025 0.316 RESID 53 (L): H 8.336 8.336 7.487 0.849 RESID 54 (D): N 120.632 120.632 118.917 1.715 RESID 54 (D): HA 4.409 4.409 4.396 0.013 RESID 54 (D): C 179.383 179.383 178.617 0.766 RESID 54 (D): CA 57.510 57.510 57.182 0.327 RESID 54 (D): CB 40.275 40.275 40.574 -0.299 RESID 54 (D): H 7.884 7.884 7.695 0.189 RESID 55 (T): N 121.006 121.006 117.238 3.768 RESID 55 (T): HA 3.923 3.923 4.037 -0.114 RESID 55 (T): C 177.066 177.066 176.936 0.130 RESID 55 (T): CA 67.018 67.018 67.416 -0.398 RESID 55 (T): CB 68.725 68.725 68.881 -0.156 RESID 55 (T): H 8.279 8.279 7.416 0.863 RESID 56 (I): N 125.465 125.465 122.964 2.501 RESID 56 (I): HA 3.748 3.748 3.842 -0.094 RESID 56 (I): C 177.879 177.879 178.102 -0.223 RESID 56 (I): CA 65.765 65.765 66.569 -0.804 RESID 56 (I): CB 38.646 38.646 37.907 0.739 RESID 56 (I): H 8.872 8.872 8.409 0.463 RESID 57 (E): N 119.951 119.951 119.593 0.358 RESID 57 (E): HA 4.034 4.034 3.972 0.062 RESID 57 (E): C 179.357 179.357 179.124 0.233 RESID 57 (E): CA 59.241 59.241 59.800 -0.559 RESID 57 (E): CB 29.226 29.226 29.385 -0.159 RESID 57 (E): H 8.024 8.024 8.421 -0.397 RESID 58 (A): N 122.402 122.402 122.766 -0.364 RESID 58 (A): HA 4.044 4.044 4.166 -0.122 RESID 58 (A): C 180.049 180.049 179.598 0.451 RESID 58 (A): CA 55.167 55.167 54.994 0.173 RESID 58 (A): CB 17.836 17.836 18.404 -0.567 RESID 58 (A): H 8.026 8.026 8.214 -0.188 RESID 59 (F): N 122.034 122.034 120.615 1.419 RESID 59 (F): HA 4.165 4.165 4.192 -0.027 RESID 59 (F): C 177.169 177.169 177.287 -0.118 RESID 59 (F): CA 61.373 61.373 61.386 -0.013 RESID 59 (F): CB 39.384 39.384 39.654 -0.270 RESID 59 (F): H 8.243 8.243 8.819 -0.576 RESID 60 (K): N 117.415 117.415 119.505 -2.090 RESID 60 (K): HA 3.490 3.490 3.679 -0.189 RESID 60 (K): C 179.705 179.705 178.412 1.293 RESID 60 (K): CA 60.051 60.051 59.387 0.664 RESID 60 (K): CB 32.376 32.376 32.482 -0.106 RESID 60 (K): H 7.978 7.978 8.798 -0.820 RESID 61 (K): N 119.540 119.540 118.681 0.859 RESID 61 (K): HA 3.942 3.942 3.980 -0.038 RESID 61 (K): C 178.728 178.728 178.686 0.042 RESID 61 (K): CA 58.878 58.878 59.366 -0.488 RESID 61 (K): CB 32.626 32.626 32.300 0.326 RESID 61 (K): H 7.853 7.853 8.112 -0.259 RESID 62 (E): N 121.166 121.166 116.495 4.671 RESID 62 (E): HA 3.933 3.933 4.045 -0.112 RESID 62 (E): C 178.405 178.405 177.255 1.150 RESID 62 (E): CA 58.655 58.655 58.490 0.165 RESID 62 (E): CB 29.439 29.439 29.668 -0.229 RESID 62 (E): H 7.956 7.956 7.673 0.283 RESID 63 (I): N 117.896 117.896 116.612 1.284 RESID 63 (I): HA 3.707 3.707 4.188 -0.481 RESID 63 (I): C 177.438 177.438 176.739 0.699 RESID 63 (I): CA 61.473 61.473 60.351 1.122 RESID 63 (I): CB 36.546 36.546 38.978 -2.432 RESID 63 (I): H 7.652 7.652 7.272 0.380 RESID 64 (G): N 108.028 108.028 109.678 -1.650 RESID 64 (G): C 175.261 175.261 175.248 0.013 RESID 64 (G): CA 45.891 45.891 46.805 -0.914 RESID 64 (G): H 7.654 7.654 8.263 -0.609 RESID 65 (G): N 108.488 108.488 107.649 0.839 RESID 65 (G): C 174.844 174.844 175.562 -0.718 RESID 65 (G): CA 45.608 45.608 45.126 0.482 RESID 65 (G): H 7.817 7.817 8.182 -0.365 RESID 66 (E): N 121.078 121.078 119.424 1.654 RESID 66 (E): HA 4.167 4.167 4.110 0.057 RESID 66 (E): C 177.218 177.218 176.853 0.365 RESID 66 (E): CA 57.075 57.075 58.528 -1.453 RESID 66 (E): CB 30.015 30.015 29.537 0.478 RESID 66 (E): H 8.195 8.195 8.770 -0.575 RESID 67 (S): N 116.370 116.370 110.918 5.452 RESID 67 (S): HA 4.187 4.187 4.551 -0.364 RESID 67 (S): C 174.670 174.670 175.644 -0.974 RESID 67 (S): CA 58.875 58.875 59.289 -0.414 RESID 67 (S): CB 63.783 63.783 64.786 -1.003 RESID 67 (S): H 8.205 8.205 8.154 0.051 RESID 68 (E): N 122.388 122.388 123.253 -0.865 RESID 68 (E): HA 4.173 4.173 4.144 0.029 RESID 68 (E): C 176.364 176.364 178.052 -1.688 RESID 68 (E): CA 56.734 56.734 58.889 -2.155 RESID 68 (E): CB 29.986 29.986 29.261 0.725 RESID 68 (E): H 8.170 8.170 8.792 -0.622 RESID 69 (A): N 124.265 124.265 120.985 3.280 RESID 69 (A): HA 4.212 4.212 4.390 -0.178 RESID 69 (A): C 178.042 178.042 178.753 -0.711 RESID 69 (A): CA 52.468 52.468 54.534 -2.066 RESID 69 (A): CB 19.411 19.411 18.267 1.144 RESID 69 (A): H 7.931 7.931 7.973 -0.042 RESID 70 (E): N 121.086 121.086 117.679 3.407 RESID 70 (E): HA 4.110 4.110 4.005 0.105 RESID 70 (E): C 180.047 180.047 177.816 2.231 RESID 70 (E): CA 57.325 57.325 58.844 -1.519 RESID 70 (E): CB 29.969 29.969 29.788 0.181 RESID 70 (E): H 8.447 8.447 7.777 0.670 RESID 71 (D): N 120.210 120.210 118.022 2.188 RESID 71 (D): HA 4.545 4.545 4.490 0.055 RESID 71 (D): C 176.385 176.385 176.764 -0.379 RESID 71 (D): CA 54.149 54.149 56.243 -2.095 RESID 71 (D): CB 40.756 40.756 41.120 -0.364 RESID 71 (D): H 8.308 8.308 7.585 0.723 RESID 72 (S): N 116.137 116.137 112.830 3.307 RESID 72 (S): HA 4.259 4.259 4.642 -0.383 RESID 72 (S): C 174.578 174.578 173.177 1.401 RESID 72 (S): CA 58.851 58.851 57.478 1.373 RESID 72 (S): CB 63.870 63.870 63.346 0.524 RESID 72 (S): H 7.954 7.954 7.767 0.187 RESID 73 (D): N 122.500 122.500 124.659 -2.159 RESID 73 (D): HA 4.534 4.534 4.768 -0.234 RESID 73 (D): C 176.903 176.903 176.342 0.561 RESID 73 (D): CA 54.442 54.442 54.309 0.133 RESID 73 (D): CB 41.253 41.253 40.347 0.906 RESID 73 (D): H 8.384 8.384 8.852 -0.468 RESID 74 (K): N 123.374 123.374 119.739 3.635 RESID 74 (K): HA 4.099 4.099 4.366 -0.267 RESID 74 (K): C 177.606 177.606 178.602 -0.996 RESID 74 (K): CA 57.527 57.527 58.176 -0.649 RESID 74 (K): CB 32.115 32.115 33.504 -1.389 RESID 74 (K): H 8.338 8.338 7.586 0.752 RESID 75 (S): N 116.404 116.404 115.777 0.627 RESID 75 (S): HA 4.190 4.190 4.276 -0.086 RESID 75 (S): C 176.030 176.030 176.381 -0.351 RESID 75 (S): CA 60.560 60.560 61.117 -0.557 RESID 75 (S): CB 62.971 62.971 62.703 0.268 RESID 75 (S): H 8.409 8.409 8.302 0.107 RESID 76 (L): N 123.753 123.753 123.644 0.109 RESID 76 (L): HA 4.121 4.121 4.073 0.048 RESID 76 (L): C 178.263 178.263 177.514 0.749 RESID 76 (L): CA 56.665 56.665 57.587 -0.922 RESID 76 (L): CB 41.538 41.538 41.687 -0.149 RESID 76 (L): H 8.068 8.068 7.670 0.398 RESID 77 (H): N 120.235 120.235 118.472 1.763 RESID 77 (H): HA 4.372 4.372 4.199 0.173 RESID 77 (H): C 177.974 177.974 177.242 0.732 RESID 77 (H): CA 58.504 58.504 60.073 -1.569 RESID 77 (H): CB 30.124 30.124 29.698 0.426 RESID 77 (H): H 7.955 7.955 8.153 -0.198 RESID 78 (V): N 121.721 121.721 120.694 1.027 RESID 78 (V): HA 3.612 3.612 3.892 -0.280 RESID 78 (V): C 177.688 177.688 177.889 -0.201 RESID 78 (V): CA 65.817 65.817 65.774 0.043 RESID 78 (V): CB 31.729 31.729 31.924 -0.195 RESID 78 (V): H 7.953 7.953 7.567 0.386 RESID 79 (M): N 119.138 119.138 118.715 0.423 RESID 79 (M): HA 3.879 3.879 3.988 -0.109 RESID 79 (M): C 180.609 180.609 177.815 2.794 RESID 79 (M): CA 59.210 59.210 59.135 0.075 RESID 79 (M): CB 34.157 34.157 32.313 1.843 RESID 79 (M): H 8.132 8.132 8.102 0.030 RESID 80 (N): N 117.000 117.000 117.082 -0.082 RESID 80 (N): HA 4.161 4.161 4.537 -0.376 RESID 80 (N): C 178.212 178.212 176.990 1.222 RESID 80 (N): CA 56.827 56.827 56.839 -0.012 RESID 80 (N): CB 38.920 38.920 37.792 1.128 RESID 80 (N): H 8.195 8.195 8.504 -0.309 RESID 81 (T): N 116.021 116.021 117.639 -1.618 RESID 81 (T): HA 3.975 3.975 4.109 -0.134 RESID 81 (T): C 175.237 175.237 176.724 -1.487 RESID 81 (T): CA 66.507 66.507 67.019 -0.511 RESID 81 (T): CB 68.813 68.813 68.503 0.310 RESID 81 (T): H 7.952 7.952 8.073 -0.121 RESID 82 (L): N 119.041 119.041 119.864 -0.823 RESID 82 (L): HA 4.040 4.040 4.126 -0.086 RESID 82 (L): C 177.541 177.541 178.055 -0.514 RESID 82 (L): CA 56.468 56.468 57.616 -1.148 RESID 82 (L): CB 42.247 42.247 41.845 0.402 RESID 82 (L): H 7.655 7.655 7.611 0.044 RESID 83 (I): N 118.063 118.063 115.510 2.553 RESID 83 (I): HA 3.805 3.805 3.975 -0.170 RESID 83 (I): C 176.681 176.681 178.477 -1.796 RESID 83 (I): CA 63.188 63.188 63.724 -0.535 RESID 83 (I): CB 37.939 37.939 38.499 -0.560 RESID 83 (I): H 7.455 7.455 7.180 0.275 RESID 84 (H): N 116.118 116.118 116.735 -0.617 RESID 84 (H): HA 4.568 4.568 4.454 0.114 RESID 84 (H): C 175.568 175.568 175.495 0.073 RESID 84 (H): CA 58.425 58.425 59.259 -0.834 RESID 84 (H): CB 31.801 31.801 30.730 1.071 RESID 84 (H): H 7.168 7.168 8.837 -1.669 RESID 85 (D): N 122.411 122.411 119.847 2.564 RESID 85 (D): HA 4.546 4.546 4.735 -0.189 RESID 85 (D): C 175.527 175.527 176.861 -1.334 RESID 85 (D): CA 53.215 53.215 53.432 -0.217 RESID 85 (D): CB 40.936 40.936 40.783 0.153 RESID 85 (D): H 8.576 8.576 8.055 0.521 RESID 86 (Q): N 122.561 122.561 126.842 -4.281 RESID 86 (Q): HA 4.077 4.077 4.199 -0.122 RESID 86 (Q): C 178.518 178.518 178.220 0.298 RESID 86 (Q): CA 57.816 57.816 58.663 -0.847 RESID 86 (Q): CB 29.165 29.165 28.784 0.381 RESID 86 (Q): H 8.715 8.715 8.488 0.227 RESID 87 (E): N 121.616 121.616 120.354 1.262 RESID 87 (E): HA 4.042 4.042 3.748 0.294 RESID 87 (E): C 178.154 178.154 178.246 -0.092 RESID 87 (E): CA 59.051 59.051 59.667 -0.616 RESID 87 (E): CB 29.231 29.231 29.017 0.214 RESID 87 (E): H 8.073 8.073 7.887 0.186 RESID 88 (K): N 119.006 119.006 119.239 -0.233 RESID 88 (K): HA 3.754 3.754 4.067 -0.313 RESID 88 (K): C 177.129 177.129 178.627 -1.498 RESID 88 (K): CA 59.721 59.721 59.152 0.569 RESID 88 (K): CB 32.253 32.253 32.260 -0.007 RESID 88 (K): H 7.525 7.525 8.366 -0.841 RESID 89 (A): N 121.945 121.945 121.593 0.352 RESID 89 (A): HA 3.734 3.734 4.057 -0.323 RESID 89 (A): C 177.545 177.545 178.995 -1.450 RESID 89 (A): CA 55.977 55.977 55.172 0.805 RESID 89 (A): CB 18.763 18.763 18.050 0.713 RESID 89 (A): H 8.472 8.472 8.000 0.472 RESID 90 (K): N 117.743 117.743 119.000 -1.257 RESID 90 (K): HA 4.015 4.015 2.809 1.206 RESID 90 (K): C 177.667 177.667 178.445 -0.778 RESID 90 (K): CA 58.703 58.703 58.794 -0.091 RESID 90 (K): CB 32.779 32.779 31.529 1.250 RESID 90 (K): H 6.684 6.684 7.633 -0.949 RESID 91 (I): N 117.216 117.216 118.954 -1.738 RESID 91 (I): HA 3.414 3.414 3.584 -0.170 RESID 91 (I): C 178.422 178.422 177.817 0.605 RESID 91 (I): CA 64.094 64.094 65.165 -1.071 RESID 91 (I): CB 37.481 37.481 37.842 -0.361 RESID 91 (I): H 7.196 7.196 7.299 -0.103 RESID 92 (Y): N 122.201 122.201 120.645 1.556 RESID 92 (Y): HA 4.047 4.047 4.069 -0.022 RESID 92 (Y): C 177.726 177.726 177.561 0.165 RESID 92 (Y): CA 61.771 61.771 61.828 -0.057 RESID 92 (Y): CB 39.295 39.295 38.497 0.798 RESID 92 (Y): H 8.466 8.466 7.648 0.818 RESID 93 (M): N 117.420 117.420 119.862 -2.442 RESID 93 (M): HA 3.896 3.896 4.017 -0.121 RESID 93 (M): C 180.221 180.221 177.732 2.489 RESID 93 (M): CA 57.586 57.586 58.346 -0.760 RESID 93 (M): CB 30.854 30.854 32.179 -1.325 RESID 93 (M): H 8.269 8.269 8.900 -0.631 RESID 94 (L): N 125.183 125.183 120.714 4.469 RESID 94 (L): HA 3.826 3.826 3.892 -0.066 RESID 94 (L): C 177.787 177.787 178.190 -0.403 RESID 94 (L): CA 58.729 58.729 58.605 0.124 RESID 94 (L): CB 42.188 42.188 41.444 0.744 RESID 94 (L): H 8.733 8.733 8.203 0.530 RESID 95 (N): N 121.517 121.517 117.935 3.582 RESID 95 (N): HA 4.184 4.184 4.311 -0.127 RESID 95 (N): C 178.481 178.481 177.537 0.944 RESID 95 (N): CA 56.312 56.312 56.763 -0.451 RESID 95 (N): H 8.951 8.951 8.022 0.929 RESID 96 (F): N 122.778 122.778 121.049 1.729 RESID 96 (F): HA 4.341 4.341 4.060 0.281 RESID 96 (F): C 177.925 177.925 176.976 0.949 RESID 96 (F): CA 62.427 62.427 61.795 0.632 RESID 96 (F): H 8.454 8.454 8.573 -0.119 RESID 97 (T): N 117.115 117.115 116.613 0.502 RESID 97 (T): HA 3.369 3.369 3.736 -0.367 RESID 97 (T): C 176.185 176.185 176.854 -0.669 RESID 97 (T): CA 68.090 68.090 67.234 0.856 RESID 97 (T): CB 68.087 68.087 68.539 -0.452 RESID 97 (T): H 8.209 8.209 8.735 -0.526 RESID 98 (M): N 119.373 119.373 120.187 -0.814 RESID 98 (M): HA 4.360 4.360 4.460 -0.100 RESID 98 (M): C 177.887 177.887 178.712 -0.825 RESID 98 (M): CA 58.143 58.143 57.184 0.959 RESID 98 (M): CB 31.948 31.948 30.993 0.955 RESID 98 (M): H 8.958 8.958 8.846 0.112 RESID 99 (S): N 114.517 114.517 116.209 -1.692 RESID 99 (S): HA 4.043 4.043 4.117 -0.074 RESID 99 (S): C 176.195 176.195 176.681 -0.486 RESID 99 (S): CA 62.481 62.481 62.094 0.387 RESID 99 (S): CB 62.692 62.692 62.864 -0.172 RESID 99 (S): H 7.708 7.708 8.348 -0.640 RESID 100 (L): N 125.126 125.126 123.188 1.938 RESID 100 (L): HA 3.913 3.913 4.011 -0.098 RESID 100 (L): C 177.327 177.327 178.113 -0.786 RESID 100 (L): CA 58.005 58.005 57.295 0.710 RESID 100 (L): CB 41.841 41.841 41.539 0.302 RESID 100 (L): H 7.277 7.277 7.566 -0.289 RESID 101 (Y): N 120.940 120.940 119.718 1.222 RESID 101 (Y): HA 4.143 4.143 4.241 -0.098 RESID 101 (Y): C 176.784 176.784 177.392 -0.608 RESID 101 (Y): CA 61.543 61.543 60.591 0.952 RESID 101 (Y): CB 40.909 40.909 38.354 2.555 RESID 101 (Y): H 8.858 8.858 8.577 0.281 RESID 102 (N): N 119.067 119.067 117.130 1.937 RESID 102 (N): HA 4.116 4.116 4.082 0.034 RESID 102 (N): C 178.713 178.713 177.415 1.298 RESID 102 (N): CA 55.734 55.734 55.877 -0.143 RESID 102 (N): H 8.700 8.700 8.962 -0.262 RESID 103 (E): N 119.558 119.558 120.849 -1.291 RESID 103 (E): HA 3.944 3.944 3.905 0.039 RESID 103 (E): C 179.012 179.012 178.661 0.351 RESID 103 (E): CA 59.506 59.506 59.591 -0.085 RESID 103 (E): CB 29.349 29.349 29.523 -0.174 RESID 103 (E): H 7.599 7.599 8.011 -0.412 RESID 104 (K): N 120.218 120.218 118.214 2.004 RESID 104 (K): HA 4.051 4.051 4.013 0.038 RESID 104 (K): C 178.477 178.477 178.933 -0.456 RESID 104 (K): CA 56.534 56.534 58.406 -1.872 RESID 104 (K): CB 29.108 29.108 32.206 -3.098 RESID 104 (K): H 8.311 8.311 7.422 0.889 RESID 105 (L): N 122.110 122.110 119.528 2.582 RESID 105 (L): HA 3.774 3.774 3.882 -0.108 RESID 105 (L): C 180.224 180.224 178.731 1.493 RESID 105 (L): CA 58.148 58.148 57.729 0.419 RESID 105 (L): CB 42.394 42.394 41.169 1.225 RESID 105 (L): H 8.604 8.604 7.735 0.869 RESID 106 (K): N 119.031 119.031 119.147 -0.116 RESID 106 (K): HA 4.035 4.035 3.849 0.186 RESID 106 (K): C 178.496 178.496 178.690 -0.194 RESID 106 (K): CA 59.820 59.820 59.223 0.597 RESID 106 (K): CB 31.956 31.956 31.957 -0.001 RESID 106 (K): H 7.339 7.339 7.905 -0.566 RESID 107 (Q): N 121.417 121.417 117.495 3.922 RESID 107 (Q): HA 3.744 3.744 3.787 -0.043 RESID 107 (Q): C 178.103 178.103 178.705 -0.602 RESID 107 (Q): CA 58.582 58.582 58.416 0.166 RESID 107 (Q): CB 26.969 26.969 27.982 -1.013 RESID 107 (Q): H 7.590 7.590 7.482 0.108 RESID 108 (L): N 120.629 120.629 118.393 2.236 RESID 108 (L): HA 3.806 3.806 4.477 -0.671 RESID 108 (L): C 178.978 178.978 178.354 0.624 RESID 108 (L): CA 58.306 58.306 57.507 0.799 RESID 108 (L): CB 42.112 42.112 41.706 0.406 RESID 108 (L): H 8.450 8.450 7.361 1.089 RESID 109 (K): N 119.584 119.584 117.388 2.196 RESID 109 (K): HA 4.166 4.166 4.087 0.079 RESID 109 (K): C 177.859 177.859 177.097 0.762 RESID 109 (K): CA 58.746 58.746 58.700 0.046 RESID 109 (K): CB 32.637 32.637 32.780 -0.143 RESID 109 (K): H 7.295 7.295 7.697 -0.402 RESID 110 (D): N 116.950 116.950 113.289 3.661 RESID 110 (D): HA 4.604 4.604 4.998 -0.394 RESID 110 (D): C 177.157 177.157 174.944 2.213 RESID 110 (D): CA 55.768 55.768 54.409 1.359 RESID 110 (D): CB 42.724 42.724 43.208 -0.484 RESID 110 (D): H 7.807 7.807 7.764 0.043 RESID 111 (G): N 114.046 114.046 110.079 3.967 RESID 111 (G): CA 41.845 41.845 44.214 -2.369 RESID 111 (G): H 8.554 8.554 7.350 1.204 RESID 112 (P): HA 4.552 4.552 4.111 0.441 RESID 112 (P): C 174.967 174.967 175.790 -0.823 RESID 112 (P): CA 61.222 61.222 62.842 -1.620 RESID 112 (P): CB 35.056 35.056 32.241 2.815 RESID 113 (W): N 123.139 123.139 123.758 -0.619 RESID 113 (W): HA 4.650 4.650 4.853 -0.203 RESID 113 (W): C 174.604 174.604 175.161 -0.557 RESID 113 (W): CA 58.154 58.154 56.601 1.553 RESID 113 (W): CB 27.048 27.048 31.421 -4.373 RESID 113 (W): H 8.671 8.671 8.565 0.106 RESID 114 (D): N 121.440 121.440 118.505 2.935 RESID 114 (D): HA 4.930 4.930 4.813 0.117 RESID 114 (D): C 176.979 176.979 176.389 0.590 RESID 114 (D): CA 52.223 52.223 52.411 -0.188 RESID 114 (D): CB 43.192 43.192 42.414 0.778 RESID 114 (D): H 6.950 6.950 8.087 -1.137 RESID 115 (V): N 118.386 118.386 120.146 -1.760 RESID 115 (V): HA 3.825 3.825 3.765 0.060 RESID 115 (V): C 177.760 177.760 178.105 -0.345 RESID 115 (V): CA 65.611 65.611 66.035 -0.424 RESID 115 (V): CB 31.657 31.657 32.010 -0.353 RESID 115 (V): H 8.181 8.181 8.460 -0.279 RESID 116 (M): N 120.354 120.354 119.220 1.134 RESID 116 (M): HA 4.284 4.284 4.165 0.119 RESID 116 (M): C 179.336 179.336 178.393 0.943 RESID 116 (M): CA 57.392 57.392 58.815 -1.423 RESID 116 (M): CB 30.450 30.450 32.222 -1.772 RESID 116 (M): H 7.661 7.661 7.997 -0.336 RESID 117 (L): N 125.774 125.774 120.388 5.386 RESID 117 (L): HA 4.129 4.129 3.977 0.152 RESID 117 (L): C 178.399 178.399 177.889 0.510 RESID 117 (L): CA 58.353 58.353 58.839 -0.486 RESID 117 (L): CB 40.392 40.392 41.570 -1.178 RESID 117 (L): H 8.179 8.179 9.052 -0.873 RESID 118 (K): N 118.471 118.471 118.789 -0.318 RESID 118 (K): HA 3.824 3.824 3.940 -0.116 RESID 118 (K): C 178.259 178.259 179.115 -0.856 RESID 118 (K): CA 60.497 60.497 60.013 0.485 RESID 118 (K): CB 32.355 32.355 32.297 0.058 RESID 118 (K): H 7.359 7.359 7.478 -0.119 RESID 119 (R): N 117.838 117.838 118.661 -0.823 RESID 119 (R): HA 4.158 4.158 4.345 -0.187 RESID 119 (R): C 180.132 180.132 179.193 0.939 RESID 119 (R): CA 59.535 59.535 59.390 0.145 RESID 119 (R): CB 29.994 29.994 30.340 -0.346 RESID 119 (R): H 8.316 8.316 8.073 0.243 RESID 120 (S): N 117.258 117.258 116.935 0.323 RESID 120 (S): HA 4.374 4.374 4.267 0.107 RESID 120 (S): C 176.034 176.034 176.809 -0.775 RESID 120 (S): CA 62.728 62.728 62.551 0.177 RESID 120 (S): CB 63.050 63.050 63.089 -0.039 RESID 120 (S): H 8.598 8.598 8.352 0.246 RESID 121 (L): N 125.307 125.307 121.590 3.717 RESID 121 (L): HA 4.192 4.192 4.154 0.038 RESID 121 (L): C 179.621 179.621 178.697 0.924 RESID 121 (L): CA 58.894 58.894 57.986 0.908 RESID 121 (L): CB 41.188 41.188 41.516 -0.328 RESID 121 (L): H 8.250 8.250 8.252 -0.002 RESID 122 (W): N 120.444 120.444 119.312 1.132 RESID 122 (W): HA 4.368 4.368 4.359 0.009 RESID 122 (W): C 176.943 176.943 178.606 -1.663 RESID 122 (W): CA 61.452 61.452 61.335 0.117 RESID 122 (W): CB 29.823 29.823 29.143 0.680 RESID 122 (W): H 7.873 7.873 7.591 0.282 RESID 123 (C): N 120.188 120.188 119.389 0.799 RESID 123 (C): HA 4.264 4.264 4.311 -0.047 RESID 123 (C): C 176.875 176.875 177.006 -0.131 RESID 123 (C): CA 60.573 60.573 61.664 -1.091 RESID 123 (C): CB 25.642 25.642 26.878 -1.236 RESID 123 (C): H 8.271 8.271 8.032 0.239 RESID 124 (C): N 116.760 116.760 119.533 -2.773 RESID 124 (C): HA 3.880 3.880 4.130 -0.250 RESID 124 (C): C 175.810 175.810 177.290 -1.480 RESID 124 (C): CA 65.646 65.646 64.210 1.435 RESID 124 (C): CB 28.069 28.069 26.997 1.072 RESID 124 (C): H 8.208 8.208 7.954 0.254 RESID 125 (I): N 121.167 121.167 121.475 -0.308 RESID 125 (I): HA 3.580 3.580 3.812 -0.232 RESID 125 (I): C 179.302 179.302 177.694 1.608 RESID 125 (I): CA 67.663 67.663 66.038 1.625 RESID 125 (I): CB 37.988 37.988 37.533 0.455 RESID 125 (I): H 8.073 8.073 8.186 -0.113 RESID 126 (D): N 124.812 124.812 120.069 4.743 RESID 126 (D): HA 4.622 4.622 4.520 0.102 RESID 126 (D): C 178.091 178.091 179.047 -0.956 RESID 126 (D): CA 58.885 58.885 57.483 1.402 RESID 126 (D): CB 40.408 40.408 40.430 -0.022 RESID 126 (D): H 8.778 8.778 7.821 0.957 RESID 127 (L): N 122.531 122.531 120.032 2.499 RESID 127 (L): HA 3.841 3.841 3.869 -0.028 RESID 127 (L): C 179.582 179.582 178.957 0.625 RESID 127 (L): CA 58.632 58.632 57.799 0.833 RESID 127 (L): CB 42.680 42.680 41.565 1.115 RESID 127 (L): H 8.888 8.888 7.471 1.417 RESID 128 (I): N 121.311 121.311 118.883 2.428 RESID 128 (I): HA 3.938 3.938 3.731 0.207 RESID 128 (I): C 176.725 176.725 178.100 -1.375 RESID 128 (I): CA 60.922 60.922 64.998 -4.076 RESID 128 (I): CB 38.971 38.971 37.173 1.798 RESID 128 (I): H 7.469 7.469 7.917 -0.448 RESID 129 (N): N 122.727 122.727 117.901 4.826 RESID 129 (N): HA 4.582 4.582 4.353 0.229 RESID 129 (N): C 177.132 177.132 177.296 -0.164 RESID 129 (N): CA 52.982 52.982 56.417 -3.435 RESID 129 (N): CB 38.792 38.792 38.375 0.417 RESID 129 (N): H 8.173 8.173 8.056 0.117 RESID 130 (I): N 120.527 120.527 121.031 -0.504 RESID 130 (I): HA 4.305 4.305 2.146 2.159 RESID 130 (I): C 175.796 175.796 177.323 -1.527 RESID 130 (I): CA 61.246 61.246 64.069 -2.823 RESID 130 (I): CB 38.797 38.797 37.229 1.568 RESID 130 (I): H 8.096 8.096 7.417 0.679 RESID 131 (D): N 122.165 122.165 122.067 0.098 RESID 131 (D): HA 4.416 4.416 4.052 0.364 RESID 131 (D): C 176.750 176.750 178.465 -1.715 RESID 131 (D): CA 55.955 55.955 57.797 -1.842 RESID 131 (D): CB 41.117 41.117 40.620 0.497 RESID 131 (D): H 8.157 8.157 7.663 0.494 RESID 132 (K): N 119.537 119.537 118.071 1.466 RESID 132 (K): HA 4.373 4.373 3.911 0.462 RESID 132 (K): C 176.405 176.405 178.253 -1.848 RESID 132 (K): CA 55.699 55.699 59.228 -3.529 RESID 132 (K): CB 32.822 32.822 32.122 0.700 RESID 132 (K): H 8.023 8.023 7.542 0.481 RESID 133 (L): N 120.242 120.242 119.901 0.341 RESID 133 (L): HA 4.158 4.158 4.269 -0.111 RESID 133 (L): C 178.449 178.449 179.700 -1.251 RESID 133 (L): CA 57.538 57.538 58.121 -0.583 RESID 133 (L): CB 41.572 41.572 42.692 -1.120 RESID 133 (L): H 8.024 8.024 7.454 0.570 RESID 134 (Q): N 117.985 117.985 117.860 0.125 RESID 134 (Q): HA 4.018 4.018 3.765 0.253 RESID 134 (Q): C 179.500 179.500 176.839 2.661 RESID 134 (Q): CA 58.175 58.175 57.898 0.277 RESID 134 (Q): CB 29.102 29.102 28.170 0.932 RESID 134 (Q): H 8.536 8.536 8.177 0.359 RESID 135 (W): N 115.550 115.550 115.840 -0.290 RESID 135 (W): HA 4.991 4.991 4.887 0.104 RESID 135 (W): C 175.170 175.170 175.218 -0.048 RESID 135 (W): CA 59.426 59.426 56.046 3.380 RESID 135 (W): CB 26.894 26.894 28.320 -1.425 RESID 135 (W): H 7.727 7.727 7.341 0.386 RESID 136 (K): N 119.841 119.841 120.453 -0.612 RESID 136 (K): HA 3.830 3.830 4.054 -0.224 RESID 136 (K): C 178.330 178.330 178.760 -0.430 RESID 136 (K): CA 60.194 60.194 60.119 0.075 RESID 136 (K): CB 32.902 32.902 32.502 0.400 RESID 136 (K): H 6.580 6.580 7.864 -1.284 RESID 137 (E): N 115.250 115.250 116.122 -0.872 RESID 137 (E): HA 4.177 4.177 4.147 0.030 RESID 137 (E): C 176.698 176.698 177.087 -0.389 RESID 137 (E): CA 57.766 57.766 58.356 -0.590 RESID 137 (E): CB 29.221 29.221 29.342 -0.121 RESID 137 (E): H 8.549 8.549 8.733 -0.184 RESID 138 (N): N 116.578 116.578 115.671 0.907 RESID 138 (N): HA 4.943 4.943 4.753 0.190 RESID 138 (N): C 173.448 173.448 174.158 -0.710 RESID 138 (N): CA 52.681 52.681 53.329 -0.648 RESID 138 (N): CB 40.833 40.833 39.291 1.542 RESID 138 (N): H 8.337 8.337 7.717 0.620 RESID 139 (I): N 120.835 120.835 120.361 0.474 RESID 139 (I): HA 4.339 4.339 4.268 0.071 RESID 139 (I): C 175.219 175.219 174.915 0.304 RESID 139 (I): CA 60.867 60.867 60.851 0.016 RESID 139 (I): CB 40.270 40.270 40.119 0.151 RESID 139 (I): H 7.138 7.138 7.242 -0.104 RESID 140 (M): N 123.319 123.319 121.986 1.333 RESID 140 (M): HA 4.324 4.324 4.477 -0.153 RESID 140 (M): C 177.931 177.931 177.092 0.839 RESID 140 (M): CA 58.511 58.511 54.923 3.588 RESID 140 (M): CB 65.156 65.156 64.219 0.937 RESID 140 (M): H 8.714 8.714 8.621 0.093 RESID 141 (L): N 120.610 120.610 123.625 -3.015 RESID 141 (L): HA 4.047 4.047 3.981 0.066 RESID 141 (L): C 177.281 177.281 178.695 -1.414 RESID 141 (L): CA 58.362 58.362 58.546 -0.184 RESID 141 (L): H 8.333 8.333 8.867 -0.534 RESID 142 (D): N 121.268 121.268 120.483 0.785 RESID 142 (D): HA 4.415 4.415 4.403 0.012 RESID 142 (D): C 175.916 175.916 178.373 -2.457 RESID 142 (D): CA 54.678 54.678 58.116 -3.438 RESID 142 (D): CB 68.329 68.329 68.091 0.238 RESID 142 (D): H 8.199 8.199 8.324 -0.125 RESID 143 (L): N 120.218 120.218 121.933 -1.715 RESID 143 (L): HA 4.108 4.108 4.174 -0.066 RESID 143 (L): C 176.205 176.205 179.072 -2.867 RESID 143 (L): CA 57.314 57.314 57.859 -0.545 RESID 143 (L): CB 39.700 39.700 41.511 -1.811 RESID 143 (L): H 7.858 7.858 8.130 -0.272 RESID 144 (I): N 121.582 121.582 124.523 -2.941 RESID 144 (I): HA 4.083 4.083 3.784 0.299 RESID 144 (I): C 177.130 177.130 177.957 -0.827 RESID 144 (I): CA 60.697 60.697 66.450 -5.753 RESID 144 (I): CB 38.565 38.565 37.353 1.212 RESID 144 (I): H 7.948 7.948 8.115 -0.167 RESID 145 (E): N 120.974 120.974 121.408 -0.434 RESID 145 (E): HA 4.049 4.049 4.206 -0.157 RESID 145 (E): C 179.664 179.664 178.711 0.953 RESID 145 (E): CA 59.673 59.673 59.260 0.413 RESID 145 (E): CB 29.521 29.521 29.585 -0.064 RESID 145 (E): H 7.869 7.869 7.841 0.028 RESID 146 (Q): N 118.520 118.520 120.223 -1.703 RESID 146 (Q): HA 4.034 4.034 4.083 -0.049 RESID 146 (Q): C 178.820 178.820 177.602 1.218 RESID 146 (Q): CA 58.720 58.720 58.770 -0.049 RESID 146 (Q): CB 29.312 29.312 28.204 1.108 RESID 146 (Q): H 8.407 8.407 7.403 1.004 RESID 147 (G): N 108.998 108.998 109.154 -0.156 RESID 147 (G): HA 3.471 3.471 3.822 -0.351 RESID 147 (G): C 175.794 175.794 176.829 -1.035 RESID 147 (G): CA 47.525 47.525 48.088 -0.563 RESID 147 (G): CB 41.801 41.801 41.450 0.351 RESID 147 (G): H 8.059 8.059 7.598 0.461 RESID 148 (D): N 124.022 124.022 118.656 5.366 RESID 148 (D): HA 4.342 4.342 4.134 0.208 RESID 148 (D): C 175.607 175.607 178.499 -2.892 RESID 148 (D): CA 57.252 57.252 57.428 -0.176 RESID 148 (D): CB 39.918 39.918 40.332 -0.414 RESID 148 (D): H 8.522 8.522 8.319 0.203 RESID 149 (E): N 121.333 121.333 119.974 1.359 RESID 149 (E): HA 4.008 4.008 3.951 0.057 RESID 149 (E): C 175.652 175.652 178.781 -3.129 RESID 149 (E): CA 59.394 59.394 59.628 -0.234 RESID 149 (E): CB 32.048 32.048 32.234 -0.186 RESID 149 (E): H 7.768 7.768 7.868 -0.100 RESID 150 (L): N 120.820 120.820 119.057 1.763 RESID 150 (L): HA 3.718 3.718 3.957 -0.239 RESID 150 (L): C 179.476 179.476 179.422 0.054 RESID 150 (L): CA 57.656 57.656 57.753 -0.097 RESID 150 (L): CB 28.936 28.936 29.589 -0.653 RESID 150 (L): H 8.113 8.113 7.241 0.872 RESID 151 (Q): N 118.698 118.698 119.524 -0.826 RESID 151 (Q): HA 3.990 3.990 3.596 0.394 RESID 151 (Q): C 178.418 178.418 177.891 0.527 RESID 151 (Q): CA 58.570 58.570 59.526 -0.957 RESID 151 (Q): CB 38.409 38.409 37.471 0.938 RESID 151 (Q): H 8.282 8.282 7.649 0.633 RESID 152 (E): N 120.750 120.750 119.896 0.854 RESID 152 (E): HA 4.035 4.035 3.961 0.074 RESID 152 (E): C 178.916 178.916 178.906 0.010 RESID 152 (E): CA 59.223 59.223 59.309 -0.086 RESID 152 (E): CB 29.322 29.322 29.183 0.139 RESID 152 (E): H 7.499 7.499 8.440 -0.941 RESID 153 (V): N 120.317 120.317 120.662 -0.345 RESID 153 (V): HA 3.695 3.695 3.811 -0.116 RESID 153 (V): C 178.846 178.846 178.155 0.691 RESID 153 (V): CA 65.832 65.832 66.678 -0.846 RESID 153 (V): CB 31.921 31.921 31.745 0.176 RESID 153 (V): H 7.763 7.763 8.360 -0.597 RESID 154 (L): N 121.374 121.374 119.549 1.825 RESID 154 (L): HA 3.917 3.917 3.910 0.007 RESID 154 (L): C 178.836 178.836 178.306 0.530 RESID 154 (L): CA 57.439 57.439 59.622 -2.183 RESID 154 (L): CB 41.797 41.797 41.744 0.053 RESID 154 (L): H 7.731 7.731 7.990 -0.259 RESID 155 (A): N 121.695 121.695 123.799 -2.104 RESID 155 (A): HA 4.145 4.145 3.805 0.340 RESID 155 (A): C 179.502 179.502 179.829 -0.327 RESID 155 (A): CA 54.175 54.175 55.316 -1.141 RESID 155 (A): CB 18.499 18.499 18.688 -0.189 RESID 155 (A): H 7.896 7.896 7.794 0.102 RESID 156 (M): N 117.652 117.652 118.769 -1.117 RESID 156 (M): HA 4.228 4.228 3.897 0.331 RESID 156 (M): C 177.366 177.366 178.169 -0.803 RESID 156 (M): CA 57.306 57.306 59.212 -1.906 RESID 156 (M): CB 32.373 32.373 32.578 -0.205 RESID 156 (M): H 7.778 7.778 8.247 -0.469 RESID 157 (N): N 117.853 117.853 117.024 0.829 RESID 157 (N): HA 4.588 4.588 4.142 0.446 RESID 157 (N): C 175.211 175.211 177.617 -2.406 RESID 157 (N): CA 54.068 54.068 57.105 -3.037 RESID 157 (N): CB 39.125 39.125 38.249 0.876 RESID 157 (N): H 8.009 8.009 8.365 -0.356 RESID 158 (N): N 117.684 117.684 116.946 0.738 RESID 158 (N): HA 4.612 4.612 4.339 0.273 RESID 158 (N): C 174.669 174.669 177.351 -2.682 RESID 158 (N): CA 53.554 53.554 56.061 -2.507 RESID 158 (N): CB 39.343 39.343 37.859 1.484 RESID 158 (N): H 7.951 7.951 8.573 -0.622 RESID 159 (N): N 119.399 119.399 116.801 2.598 RESID 159 (N): HA 4.583 4.583 4.408 0.175 RESID 159 (N): C 175.563 175.563 177.491 -1.928 RESID 159 (N): CA 53.901 53.901 56.187 -2.286 RESID 159 (N): CB 38.425 38.425 37.814 0.611 RESID 159 (N): H 8.319 8.319 7.503 0.816 RESID 160 (S): N 115.453 115.453 116.714 -1.261 RESID 160 (S): HA 4.324 4.324 4.047 0.277 RESID 160 (S): C 174.952 174.952 177.086 -2.134 RESID 160 (S): CA 58.851 58.851 61.252 -2.401 RESID 160 (S): CB 63.704 63.704 62.874 0.830 RESID 160 (S): H 8.297 8.297 7.344 0.953 RESID 161 (G): N 110.851 110.851 105.986 4.865 RESID 161 (G): HA 4.146 4.146 4.033 0.113 RESID 161 (G): C 173.974 173.974 176.841 -2.867 RESID 161 (G): CA 45.348 45.348 47.839 -2.491 RESID 161 (G): CB 42.245 42.245 41.907 0.338 RESID 161 (G): H 8.328 8.328 7.979 0.349 RESID 162 (E): N 120.859 120.859 116.689 4.170 RESID 162 (E): HA 4.211 4.211 4.208 0.003 RESID 162 (E): C 177.522 177.522 177.647 -0.125 RESID 162 (E): CA 56.065 56.065 58.738 -2.673 RESID 162 (E): CB 29.852 29.852 29.029 0.823 RESID 162 (E): H 8.244 8.244 7.722 0.522 RESID 163 (L): N 124.226 124.226 118.140 6.086 RESID 163 (L): HA 3.889 3.889 4.275 -0.386 RESID 163 (L): C 178.043 178.043 176.995 1.048 RESID 163 (L): CA 57.163 57.163 54.740 2.423 RESID 163 (L): CB 41.840 41.840 42.224 -0.384 RESID 163 (L): H 8.337 8.337 7.730 0.607 RESID 164 (D): N 116.994 116.994 119.006 -2.012 RESID 164 (D): HA 4.327 4.327 4.273 0.054 RESID 164 (D): C 176.423 176.423 176.665 -0.242 RESID 164 (D): CA 55.427 55.427 54.616 0.811 RESID 164 (D): H 8.188 8.188 7.753 0.435 RESID 165 (D): N 118.967 118.967 118.635 0.332 RESID 165 (D): HA 4.443 4.443 4.447 -0.004 RESID 165 (D): C 175.654 175.654 176.225 -0.571 RESID 165 (D): CA 54.707 54.707 54.870 -0.163 RESID 165 (D): CB 40.973 40.973 41.210 -0.237 RESID 165 (D): H 7.701 7.701 7.727 -0.026 RESID 166 (I): N 122.002 122.002 119.548 2.454 RESID 166 (I): HA 4.049 4.049 3.926 0.123 RESID 166 (I): C 175.180 175.180 175.185 -0.005 RESID 166 (I): CA 60.396 60.396 59.726 0.670 RESID 166 (I): CB 39.185 39.185 37.233 1.952 RESID 166 (I): H 7.388 7.388 7.369 0.019 N HA C CA CB H RESID 3 (S): 3.100 -0.091 -0.115 -0.188 -0.225 -0.410 RESID 4 (N): 2.390 -0.136 -0.997 0.019 0.338 0.166 RESID 5 (A): -0.939 -0.239 -0.260 0.783 -0.460 1.164 RESID 6 (A): -3.512 -0.179 1.040 0.200 -0.159 0.443 RESID 7 (R): 1.542 -0.274 0.896 -0.154 -0.873 -0.457 RESID 8 (V): 3.813 -0.508 -0.286 1.282 0.340 -0.242 RESID 9 (V): -0.431 -0.313 -0.751 1.239 1.017 0.320 RESID 10 (A): 0.471 -0.115 -2.664 -0.103 -0.652 -0.884 RESID 11 (T): 1.516 -0.194 -0.938 0.340 0.054 -0.438 RESID 12 (A): 1.395 -0.112 0.028 0.780 0.637 0.451 RESID 13 (K): 0.065 -0.292 1.758 -0.229 -0.049 0.274 RESID 14 (D): 2.310 -0.047 1.062 0.604 -0.416 -0.073 RESID 15 (F): 1.551 0.056 0.499 0.781 -1.538 0.413 RESID 16 (D): 1.768 -0.439 0.682 0.679 1.249 0.388 RESID 17 (K): -1.849 -0.067 0.622 -0.122 -0.074 0.186 RESID 18 (V): -6.691 0.432 0.437 -2.015 -1.045 -0.143 RESID 19 (G): 1.412 ----- 0.172 0.408 ----- 0.026 RESID 20 (L): 2.221 0.328 0.905 -0.468 0.316 -0.347 RESID 21 (G): -1.619 ----- 0.308 -0.130 ----- 0.062 RESID 22 (I): -0.820 0.227 -1.521 -3.539 -1.973 0.358 RESID 23 (I): 0.199 -0.074 -0.121 2.105 0.153 -0.726 RESID 24 (G): -4.529 ----- -0.766 0.885 ----- -0.512 RESID 25 (Y): 0.121 -0.057 -1.123 0.286 0.176 -0.471 RESID 26 (Y): -0.042 -0.052 0.710 1.875 -0.735 -0.022 RESID 27 (L): -0.976 0.464 0.123 0.115 1.564 0.327 RESID 28 (Q): 1.105 -0.150 -0.980 1.636 0.466 -0.129 RESID 29 (L): 0.717 -0.153 1.557 0.810 0.684 0.692 RESID 30 (Y): -0.715 0.100 -1.562 -0.686 1.523 -0.124 RESID 31 (A): 0.739 -0.053 -0.035 0.610 -0.220 0.218 RESID 32 (V): -1.997 -0.169 -1.095 0.572 0.276 -0.093 RESID 33 (E): -0.466 -0.211 1.059 0.271 -0.873 -0.257 RESID 34 (L): -0.931 -0.139 1.460 -0.068 0.441 0.679 RESID 35 (I): 2.328 0.085 0.009 0.023 1.249 0.195 RESID 36 (L): -3.093 -0.052 0.318 -1.157 -1.325 0.856 RESID 37 (S): 3.159 -0.056 -1.391 0.831 -0.078 -0.242 RESID 38 (E): 0.706 0.094 -0.444 -0.365 0.522 -0.337 RESID 39 (E): 2.101 -0.129 0.543 0.104 0.011 -0.116 RESID 40 (D): -0.101 -0.141 -0.778 -0.995 -0.965 0.093 RESID 41 (R): -2.464 -0.204 0.701 -0.501 -1.409 -1.071 RESID 42 (S): 2.058 -0.353 0.097 0.919 0.430 0.080 RESID 43 (Q): -0.729 0.041 0.738 -0.809 -0.848 0.107 RESID 44 (E): 0.521 -0.124 0.938 0.912 -0.491 1.045 RESID 45 (M): 2.456 0.239 -0.528 -1.770 -0.027 -0.201 RESID 46 (T): 3.709 -0.268 0.095 0.438 -0.508 -0.397 RESID 47 (A): 0.879 -0.138 0.287 0.420 -0.625 0.508 RESID 48 (L): 1.184 0.124 -0.512 0.183 -0.436 -0.129 RESID 49 (A): 0.349 -0.039 -0.658 0.632 -1.142 0.205 RESID 50 (T): -1.672 -0.069 -0.621 -0.364 0.245 0.334 RESID 51 (E): 1.487 0.214 1.034 0.021 -0.124 -0.049 RESID 52 (L): 2.396 -0.117 -0.140 0.257 0.247 1.112 RESID 53 (L): 0.342 0.157 1.011 0.459 0.316 0.849 RESID 54 (D): 1.715 0.013 0.766 0.327 -0.299 0.189 RESID 55 (T): 3.768 -0.114 0.130 -0.398 -0.156 0.863 RESID 56 (I): 2.501 -0.094 -0.223 -0.804 0.739 0.463 RESID 57 (E): 0.358 0.062 0.233 -0.559 -0.159 -0.397 RESID 58 (A): -0.364 -0.122 0.451 0.173 -0.567 -0.188 RESID 59 (F): 1.419 -0.027 -0.118 -0.013 -0.270 -0.576 RESID 60 (K): -2.090 -0.189 1.293 0.664 -0.106 -0.820 RESID 61 (K): 0.859 -0.038 0.042 -0.488 0.326 -0.259 RESID 62 (E): 4.671 -0.112 1.150 0.165 -0.229 0.283 RESID 63 (I): 1.284 -0.481 0.699 1.122 -2.432 0.380 RESID 64 (G): -1.650 ----- 0.013 -0.914 ----- -0.609 RESID 65 (G): 0.839 ----- -0.718 0.482 ----- -0.365 RESID 66 (E): 1.654 0.057 0.365 -1.453 0.478 -0.575 RESID 67 (S): 5.452 -0.364 -0.974 -0.414 -1.003 0.051 RESID 68 (E): -0.865 0.029 -1.688 -2.155 0.725 -0.622 RESID 69 (A): 3.280 -0.178 -0.711 -2.066 1.144 -0.042 RESID 70 (E): 3.407 0.105 2.231 -1.519 0.181 0.670 RESID 71 (D): 2.188 0.055 -0.379 -2.095 -0.364 0.723 RESID 72 (S): 3.307 -0.383 1.401 1.373 0.524 0.187 RESID 73 (D): -2.159 -0.234 0.561 0.133 0.906 -0.468 RESID 74 (K): 3.635 -0.267 -0.996 -0.649 -1.389 0.752 RESID 75 (S): 0.627 -0.086 -0.351 -0.557 0.268 0.107 RESID 76 (L): 0.109 0.048 0.749 -0.922 -0.149 0.398 RESID 77 (H): 1.763 0.173 0.732 -1.569 0.426 -0.198 RESID 78 (V): 1.027 -0.280 -0.201 0.043 -0.195 0.386 RESID 79 (M): 0.423 -0.109 2.794 0.075 1.843 0.030 RESID 80 (N): -0.082 -0.376 1.222 -0.012 1.128 -0.309 RESID 81 (T): -1.618 -0.134 -1.487 -0.511 0.310 -0.121 RESID 82 (L): -0.823 -0.086 -0.514 -1.148 0.402 0.044 RESID 83 (I): 2.553 -0.170 -1.796 -0.535 -0.560 0.275 RESID 84 (H): -0.617 0.114 0.073 -0.834 1.071 -1.669 RESID 85 (D): 2.564 -0.189 -1.334 -0.217 0.153 0.521 RESID 86 (Q): -4.281 -0.122 0.298 -0.847 0.381 0.227 RESID 87 (E): 1.262 0.294 -0.092 -0.616 0.214 0.186 RESID 88 (K): -0.233 -0.313 -1.498 0.569 -0.007 -0.841 RESID 89 (A): 0.352 -0.323 -1.450 0.805 0.713 0.472 RESID 90 (K): -1.257 1.206 -0.778 -0.091 1.250 -0.949 RESID 91 (I): -1.738 -0.170 0.605 -1.071 -0.361 -0.103 RESID 92 (Y): 1.556 -0.022 0.165 -0.057 0.798 0.818 RESID 93 (M): -2.442 -0.121 2.489 -0.760 -1.325 -0.631 RESID 94 (L): 4.469 -0.066 -0.403 0.124 0.744 0.530 RESID 95 (N): 3.582 -0.127 0.944 -0.451 ----- 0.929 RESID 96 (F): 1.729 0.281 0.949 0.632 ----- -0.119 RESID 97 (T): 0.502 -0.367 -0.669 0.856 -0.452 -0.526 RESID 98 (M): -0.814 -0.100 -0.825 0.959 0.955 0.112 RESID 99 (S): -1.692 -0.074 -0.486 0.387 -0.172 -0.640 RESID 100 (L): 1.938 -0.098 -0.786 0.710 0.302 -0.289 RESID 101 (Y): 1.222 -0.098 -0.608 0.952 2.555 0.281 RESID 102 (N): 1.937 0.034 1.298 -0.143 ----- -0.262 RESID 103 (E): -1.291 0.039 0.351 -0.085 -0.174 -0.412 RESID 104 (K): 2.004 0.038 -0.456 -1.872 -3.098 0.889 RESID 105 (L): 2.582 -0.108 1.493 0.419 1.225 0.869 RESID 106 (K): -0.116 0.186 -0.194 0.597 -0.001 -0.566 RESID 107 (Q): 3.922 -0.043 -0.602 0.166 -1.013 0.108 RESID 108 (L): 2.236 -0.671 0.624 0.799 0.406 1.089 RESID 109 (K): 2.196 0.079 0.762 0.046 -0.143 -0.402 RESID 110 (D): 3.661 -0.394 2.213 1.359 -0.484 0.043 RESID 111 (G): 3.967 ----- ----- -2.369 ----- 1.204 RESID 112 (P): ----- 0.441 -0.823 -1.620 2.815 ----- RESID 113 (W): -0.619 -0.203 -0.557 1.553 -4.373 0.106 RESID 114 (D): 2.935 0.117 0.590 -0.188 0.778 -1.137 RESID 115 (V): -1.760 0.060 -0.345 -0.424 -0.353 -0.279 RESID 116 (M): 1.134 0.119 0.943 -1.423 -1.772 -0.336 RESID 117 (L): 5.386 0.152 0.510 -0.486 -1.178 -0.873 RESID 118 (K): -0.318 -0.116 -0.856 0.485 0.058 -0.119 RESID 119 (R): -0.823 -0.187 0.939 0.145 -0.346 0.243 RESID 120 (S): 0.323 0.107 -0.775 0.177 -0.039 0.246 RESID 121 (L): 3.717 0.038 0.924 0.908 -0.328 -0.002 RESID 122 (W): 1.132 0.009 -1.663 0.117 0.680 0.282 RESID 123 (C): 0.799 -0.047 -0.131 -1.091 -1.236 0.239 RESID 124 (C): -2.773 -0.250 -1.480 1.435 1.072 0.254 RESID 125 (I): -0.308 -0.232 1.608 1.625 0.455 -0.113 RESID 126 (D): 4.743 0.102 -0.956 1.402 -0.022 0.957 RESID 127 (L): 2.499 -0.028 0.625 0.833 1.115 1.417 RESID 128 (I): 2.428 0.207 -1.375 -4.076 1.798 -0.448 RESID 129 (N): 4.826 0.229 -0.164 -3.435 0.417 0.117 RESID 130 (I): -0.504 2.159 -1.527 -2.823 1.568 0.679 RESID 131 (D): 0.098 0.364 -1.715 -1.842 0.497 0.494 RESID 132 (K): 1.466 0.462 -1.848 -3.529 0.700 0.481 RESID 133 (L): 0.341 -0.111 -1.251 -0.583 -1.120 0.570 RESID 134 (Q): 0.125 0.253 2.661 0.277 0.932 0.359 RESID 135 (W): -0.290 0.104 -0.048 3.380 -1.425 0.386 RESID 136 (K): -0.612 -0.224 -0.430 0.075 0.400 -1.284 RESID 137 (E): -0.872 0.030 -0.389 -0.590 -0.121 -0.184 RESID 138 (N): 0.907 0.190 -0.710 -0.648 1.542 0.620 RESID 139 (I): 0.474 0.071 0.304 0.016 0.151 -0.104 RESID 140 (M): 1.333 -0.153 0.839 3.588 0.937 0.093 RESID 141 (L): -3.015 0.066 -1.414 -0.184 ----- -0.534 RESID 142 (D): 0.785 0.012 -2.457 -3.438 0.238 -0.125 RESID 143 (L): -1.715 -0.066 -2.867 -0.545 -1.811 -0.272 RESID 144 (I): -2.941 0.299 -0.827 -5.753 1.212 -0.167 RESID 145 (E): -0.434 -0.157 0.953 0.413 -0.064 0.028 RESID 146 (Q): -1.703 -0.049 1.218 -0.049 1.108 1.004 RESID 147 (G): -0.156 -0.351 -1.035 -0.563 0.351 0.461 RESID 148 (D): 5.366 0.208 -2.892 -0.176 -0.414 0.203 RESID 149 (E): 1.359 0.057 -3.129 -0.234 -0.186 -0.100 RESID 150 (L): 1.763 -0.239 0.054 -0.097 -0.653 0.872 RESID 151 (Q): -0.826 0.394 0.527 -0.957 0.938 0.633 RESID 152 (E): 0.854 0.074 0.010 -0.086 0.139 -0.941 RESID 153 (V): -0.345 -0.116 0.691 -0.846 0.176 -0.597 RESID 154 (L): 1.825 0.007 0.530 -2.183 0.053 -0.259 RESID 155 (A): -2.104 0.340 -0.327 -1.141 -0.189 0.102 RESID 156 (M): -1.117 0.331 -0.803 -1.906 -0.205 -0.469 RESID 157 (N): 0.829 0.446 -2.406 -3.037 0.876 -0.356 RESID 158 (N): 0.738 0.273 -2.682 -2.507 1.484 -0.622 RESID 159 (N): 2.598 0.175 -1.928 -2.286 0.611 0.816 RESID 160 (S): -1.261 0.277 -2.134 -2.401 0.830 0.953 RESID 161 (G): 4.865 0.113 -2.867 -2.491 0.338 0.349 RESID 162 (E): 4.170 0.003 -0.125 -2.673 0.823 0.522 RESID 163 (L): 6.086 -0.386 1.048 2.423 -0.384 0.607 RESID 164 (D): -2.012 0.054 -0.242 0.811 ----- 0.435 RESID 165 (D): 0.332 -0.004 -0.571 -0.163 -0.237 -0.026 RESID 166 (I): 2.454 0.123 -0.005 0.670 1.952 0.019 DATA CS_STAT_INFO N RMS: 2.259 ppm Count: 195 Average Difference: -0.662 +/- 2.166 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 206 Average Difference: -0.009 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 194 Average Difference: 0.054 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 199 Average Difference: 0.140 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 177 Average Difference: -0.101 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 196 Average Difference: -0.093 +/- 0.523 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.445 122.445 123.566 -1.121 RESID 2 (A): HA 4.045 4.045 4.050 -0.005 RESID 2 (A): C 179.992 179.992 179.219 0.773 RESID 2 (A): CA 55.140 55.140 54.766 0.374 RESID 2 (A): CB 18.482 18.482 18.957 -0.475 RESID 2 (A): H 8.545 8.545 8.767 -0.222 RESID 3 (S): N 115.544 115.544 113.550 1.994 RESID 3 (S): HA 4.030 4.030 4.058 -0.028 RESID 3 (S): C 176.584 176.584 175.704 0.880 RESID 3 (S): CA 60.748 60.748 60.911 -0.163 RESID 3 (S): CB 62.416 62.416 62.688 -0.272 RESID 3 (S): H 8.009 8.009 8.424 -0.415 RESID 4 (N): N 123.103 123.103 119.470 3.633 RESID 4 (N): HA 4.318 4.318 4.439 -0.121 RESID 4 (N): C 176.215 176.215 176.771 -0.556 RESID 4 (N): CA 55.580 55.580 56.164 -0.584 RESID 4 (N): CB 38.154 38.154 38.576 -0.422 RESID 4 (N): H 7.965 7.965 7.763 0.202 RESID 5 (A): N 122.314 122.314 122.104 0.210 RESID 5 (A): HA 3.560 3.560 3.802 -0.242 RESID 5 (A): C 178.543 178.543 178.761 -0.218 RESID 5 (A): CA 55.774 55.774 55.245 0.529 RESID 5 (A): CB 17.638 17.638 18.134 -0.496 RESID 5 (A): H 8.721 8.721 7.551 1.170 RESID 6 (A): N 117.886 117.886 121.631 -3.745 RESID 6 (A): HA 3.784 3.784 4.032 -0.248 RESID 6 (A): C 180.378 180.378 179.609 0.769 RESID 6 (A): CA 55.240 55.240 54.986 0.254 RESID 6 (A): CB 17.890 17.890 17.995 -0.105 RESID 6 (A): H 7.891 7.891 7.383 0.508 RESID 7 (R): N 120.992 120.992 119.416 1.576 RESID 7 (R): HA 3.770 3.770 4.041 -0.271 RESID 7 (R): C 179.531 179.531 178.620 0.911 RESID 7 (R): CA 59.249 59.249 59.494 -0.245 RESID 7 (R): CB 29.546 29.546 30.419 -0.873 RESID 7 (R): H 7.503 7.503 7.839 -0.336 RESID 8 (V): N 123.707 123.707 119.428 4.279 RESID 8 (V): HA 3.285 3.285 3.844 -0.559 RESID 8 (V): C 177.740 177.740 178.346 -0.606 RESID 8 (V): CA 67.839 67.839 65.967 1.872 RESID 8 (V): CB 31.516 31.516 30.942 0.575 RESID 8 (V): H 8.176 8.176 8.231 -0.055 RESID 9 (V): N 119.893 119.893 120.725 -0.832 RESID 9 (V): HA 3.286 3.286 3.600 -0.314 RESID 9 (V): C 177.535 177.535 177.952 -0.417 RESID 9 (V): CA 67.549 67.549 66.427 1.122 RESID 9 (V): CB 31.683 31.683 30.826 0.858 RESID 9 (V): H 8.329 8.329 7.995 0.334 RESID 10 (A): N 122.541 122.541 121.546 0.995 RESID 10 (A): HA 3.971 3.971 4.082 -0.111 RESID 10 (A): C 177.093 177.093 179.734 -2.641 RESID 10 (A): CA 55.448 55.448 55.474 -0.026 RESID 10 (A): CB 17.791 17.791 18.321 -0.530 RESID 10 (A): H 7.802 7.802 8.582 -0.780 RESID 11 (T): N 116.946 116.946 116.176 0.770 RESID 11 (T): HA 3.821 3.821 3.930 -0.109 RESID 11 (T): C 175.702 175.702 176.551 -0.849 RESID 11 (T): CA 66.531 66.531 67.654 -1.123 RESID 11 (T): CB 68.493 68.493 68.852 -0.359 RESID 11 (T): H 8.187 8.187 8.547 -0.360 RESID 12 (A): N 125.357 125.357 123.774 1.583 RESID 12 (A): HA 4.003 4.003 4.088 -0.085 RESID 12 (A): C 179.401 179.401 179.307 0.094 RESID 12 (A): CA 56.083 56.083 55.264 0.819 RESID 12 (A): CB 18.855 18.855 18.278 0.577 RESID 12 (A): H 8.641 8.641 8.134 0.507 RESID 13 (K): N 117.246 117.246 117.090 0.156 RESID 13 (K): HA 3.964 3.964 4.248 -0.284 RESID 13 (K): C 180.132 180.132 178.355 1.777 RESID 13 (K): CA 58.991 58.991 59.199 -0.208 RESID 13 (K): CB 32.014 32.014 32.063 -0.049 RESID 13 (K): H 7.961 7.961 7.661 0.300 RESID 14 (D): N 122.162 122.162 119.754 2.408 RESID 14 (D): HA 4.355 4.355 4.400 -0.045 RESID 14 (D): C 179.394 179.394 178.301 1.093 RESID 14 (D): CA 57.524 57.524 56.890 0.634 RESID 14 (D): CB 39.984 39.984 40.393 -0.409 RESID 14 (D): H 7.702 7.702 7.710 -0.008 RESID 15 (F): N 119.552 119.552 117.970 1.582 RESID 15 (F): HA 4.307 4.307 4.206 0.101 RESID 15 (F): C 178.383 178.383 177.822 0.561 RESID 15 (F): CA 62.313 62.313 61.508 0.805 RESID 15 (F): CB 37.340 37.340 38.829 -1.489 RESID 15 (F): H 7.970 7.970 7.542 0.428 RESID 16 (D): N 121.464 121.464 119.610 1.854 RESID 16 (D): HA 4.016 4.016 4.451 -0.435 RESID 16 (D): C 179.923 179.923 179.222 0.701 RESID 16 (D): CA 58.030 58.030 57.353 0.677 RESID 16 (D): CB 41.407 41.407 40.154 1.253 RESID 16 (D): H 8.259 8.259 7.824 0.435 RESID 17 (K): N 118.806 118.806 120.555 -1.749 RESID 17 (K): HA 4.047 4.047 4.111 -0.064 RESID 17 (K): C 178.432 178.432 177.823 0.609 RESID 17 (K): CA 59.018 59.018 59.122 -0.104 RESID 17 (K): CB 32.592 32.592 32.651 -0.059 RESID 17 (K): H 7.842 7.842 7.606 0.236 RESID 18 (V): N 110.416 110.416 117.283 -6.867 RESID 18 (V): HA 4.523 4.523 4.086 0.437 RESID 18 (V): C 176.089 176.089 175.651 0.438 RESID 18 (V): CA 60.797 60.797 62.704 -1.907 RESID 18 (V): CB 31.194 31.194 32.283 -1.089 RESID 18 (V): H 7.198 7.198 7.353 -0.155 RESID 19 (G): N 109.008 109.008 107.694 1.314 RESID 19 (G): C 175.070 175.070 174.772 0.298 RESID 19 (G): CA 45.842 45.842 45.417 0.424 RESID 19 (G): H 7.731 7.731 7.710 0.021 RESID 20 (L): N 125.244 125.244 123.083 2.161 RESID 20 (L): HA 4.938 4.938 4.610 0.328 RESID 20 (L): C 177.890 177.890 176.944 0.946 RESID 20 (L): CA 52.674 52.674 53.156 -0.481 RESID 20 (L): CB 40.239 40.239 39.989 0.250 RESID 20 (L): H 8.102 8.102 8.388 -0.286 RESID 21 (G): N 108.031 108.031 109.686 -1.655 RESID 21 (G): C 176.174 176.174 175.906 0.268 RESID 21 (G): CA 47.352 47.352 47.489 -0.137 RESID 21 (G): H 8.046 8.046 7.985 0.061 RESID 22 (I): N 121.173 121.173 121.990 -0.817 RESID 22 (I): HA 3.944 3.944 3.777 0.167 RESID 22 (I): C 176.119 176.119 177.657 -1.538 RESID 22 (I): CA 61.179 61.179 64.751 -3.572 RESID 22 (I): CB 35.934 35.934 37.935 -2.001 RESID 22 (I): H 8.395 8.395 8.086 0.309 RESID 23 (I): N 120.647 120.647 120.309 0.338 RESID 23 (I): HA 3.713 3.713 3.827 -0.114 RESID 23 (I): C 178.458 178.458 178.549 -0.091 RESID 23 (I): CA 64.266 64.266 62.308 1.958 RESID 23 (I): CB 36.272 36.272 36.163 0.109 RESID 23 (I): H 6.824 6.824 7.435 -0.611 RESID 24 (G): N 103.326 103.326 107.810 -4.484 RESID 24 (G): C 174.914 174.914 175.646 -0.732 RESID 24 (G): CA 47.998 47.998 47.085 0.913 RESID 24 (G): H 7.412 7.412 7.869 -0.457 RESID 25 (Y): N 124.188 124.188 124.072 0.116 RESID 25 (Y): HA 3.734 3.734 3.720 0.014 RESID 25 (Y): C 176.055 176.055 177.176 -1.121 RESID 25 (Y): CA 60.962 60.962 60.621 0.341 RESID 25 (Y): CB 37.888 37.888 37.608 0.280 RESID 25 (Y): H 7.861 7.861 8.170 -0.309 RESID 26 (Y): N 117.390 117.390 117.221 0.169 RESID 26 (Y): HA 3.881 3.881 3.882 -0.001 RESID 26 (Y): C 178.653 178.653 177.948 0.705 RESID 26 (Y): CA 64.270 64.270 62.361 1.909 RESID 26 (Y): CB 37.453 37.453 38.168 -0.715 RESID 26 (Y): H 7.594 7.594 7.555 0.039 RESID 27 (L): N 118.536 118.536 119.481 -0.945 RESID 27 (L): HA 4.277 4.277 3.784 0.493 RESID 27 (L): C 179.025 179.025 178.920 0.105 RESID 27 (L): CA 58.382 58.382 58.217 0.165 RESID 27 (L): CB 42.595 42.595 41.064 1.531 RESID 27 (L): H 8.226 8.226 7.840 0.386 RESID 28 (Q): N 119.110 119.110 117.753 1.357 RESID 28 (Q): HA 3.665 3.665 3.829 -0.164 RESID 28 (Q): C 177.406 177.406 178.377 -0.971 RESID 28 (Q): CA 60.626 60.626 58.909 1.717 RESID 28 (Q): CB 28.959 28.959 28.539 0.420 RESID 28 (Q): H 8.007 8.007 8.110 -0.103 RESID 29 (L): N 121.623 121.623 120.902 0.721 RESID 29 (L): HA 3.718 3.718 3.856 -0.138 RESID 29 (L): C 179.706 179.706 178.044 1.662 RESID 29 (L): CA 58.382 58.382 57.488 0.894 RESID 29 (L): CB 42.114 42.114 41.385 0.729 RESID 29 (L): H 7.938 7.938 7.238 0.700 RESID 30 (Y): N 120.084 120.084 120.694 -0.610 RESID 30 (Y): HA 4.132 4.132 3.957 0.175 RESID 30 (Y): C 175.611 175.611 177.125 -1.514 RESID 30 (Y): CA 58.951 58.951 59.911 -0.960 RESID 30 (Y): CB 39.302 39.302 37.723 1.579 RESID 30 (Y): H 7.974 7.974 8.063 -0.089 RESID 31 (A): N 121.802 121.802 121.127 0.675 RESID 31 (A): HA 3.343 3.343 3.450 -0.107 RESID 31 (A): C 178.911 178.911 179.001 -0.090 RESID 31 (A): CA 55.429 55.429 54.805 0.624 RESID 31 (A): CB 17.895 17.895 18.101 -0.206 RESID 31 (A): H 8.504 8.504 7.842 0.662 RESID 32 (V): N 116.528 116.528 119.035 -2.507 RESID 32 (V): HA 3.249 3.249 3.411 -0.162 RESID 32 (V): C 176.963 176.963 177.982 -1.019 RESID 32 (V): CA 67.723 67.723 67.420 0.303 RESID 32 (V): CB 31.403 31.403 31.472 -0.069 RESID 32 (V): H 8.027 8.027 7.662 0.365 RESID 33 (E): N 118.609 118.609 119.362 -0.753 RESID 33 (E): HA 3.804 3.804 3.984 -0.180 RESID 33 (E): C 180.234 180.234 179.233 1.001 RESID 33 (E): CA 59.446 59.446 59.272 0.174 RESID 33 (E): CB 28.711 28.711 29.623 -0.912 RESID 33 (E): H 7.299 7.299 7.560 -0.261 RESID 34 (L): N 120.831 120.831 121.959 -1.128 RESID 34 (L): HA 3.702 3.702 3.833 -0.131 RESID 34 (L): C 180.024 180.024 178.724 1.300 RESID 34 (L): CA 57.815 57.815 57.983 -0.169 RESID 34 (L): CB 42.097 42.097 41.647 0.450 RESID 34 (L): H 8.168 8.168 7.558 0.610 RESID 35 (I): N 120.733 120.733 118.803 1.930 RESID 35 (I): HA 3.589 3.589 3.601 -0.012 RESID 35 (I): C 178.501 178.501 178.889 -0.388 RESID 35 (I): CA 65.363 65.363 65.237 0.126 RESID 35 (I): CB 38.960 38.960 38.029 0.931 RESID 35 (I): H 8.064 8.064 7.830 0.234 RESID 36 (L): N 115.519 115.519 119.079 -3.560 RESID 36 (L): HA 3.958 3.958 4.015 -0.057 RESID 36 (L): C 178.244 178.244 178.206 0.038 RESID 36 (L): CA 56.069 56.069 57.323 -1.254 RESID 36 (L): CB 40.528 40.528 41.785 -1.256 RESID 36 (L): H 8.370 8.370 7.661 0.709 RESID 37 (S): N 113.976 113.976 110.650 3.326 RESID 37 (S): HA 4.197 4.197 4.258 -0.061 RESID 37 (S): C 173.934 173.934 174.727 -0.793 RESID 37 (S): CA 60.204 60.204 59.627 0.577 RESID 37 (S): CB 63.507 63.507 63.562 -0.055 RESID 37 (S): H 7.523 7.523 8.046 -0.523 RESID 38 (E): N 123.219 123.219 121.544 1.675 RESID 38 (E): HA 4.426 4.426 4.334 0.092 RESID 38 (E): C 175.767 175.767 176.322 -0.555 RESID 38 (E): CA 55.046 55.046 55.771 -0.725 RESID 38 (E): CB 30.395 30.395 30.380 0.016 RESID 38 (E): H 7.185 7.185 7.501 -0.316 RESID 39 (E): N 126.955 126.955 123.790 3.165 RESID 39 (E): HA 3.985 3.985 4.074 -0.089 RESID 39 (E): C 176.861 176.861 175.971 0.890 RESID 39 (E): CA 58.331 58.331 58.275 0.056 RESID 39 (E): CB 30.008 30.008 29.926 0.082 RESID 39 (E): H 8.632 8.632 8.585 0.047 RESID 40 (D): N 119.763 119.763 119.855 -0.092 RESID 40 (D): HA 4.616 4.616 4.712 -0.096 RESID 40 (D): C 174.989 174.989 175.355 -0.366 RESID 40 (D): CA 53.281 53.281 53.964 -0.683 RESID 40 (D): CB 39.814 39.814 40.675 -0.861 RESID 40 (D): H 8.560 8.560 8.139 0.421 RESID 41 (R): N 119.595 119.595 122.250 -2.655 RESID 41 (R): HA 4.390 4.390 4.597 -0.207 RESID 41 (R): C 175.553 175.553 174.883 0.670 RESID 41 (R): CA 54.707 54.707 55.184 -0.477 RESID 41 (R): CB 31.865 31.865 33.961 -2.096 RESID 41 (R): H 7.443 7.443 8.585 -1.142 RESID 42 (S): N 119.463 119.463 117.516 1.947 RESID 42 (S): HA 4.381 4.381 4.843 -0.462 RESID 42 (S): C 175.361 175.361 175.281 0.080 RESID 42 (S): CA 57.137 57.137 56.287 0.850 RESID 42 (S): CB 65.166 65.166 66.200 -1.034 RESID 42 (S): H 8.556 8.556 8.291 0.265 RESID 43 (Q): N 122.535 122.535 121.421 1.114 RESID 43 (Q): HA 4.018 4.018 3.943 0.075 RESID 43 (Q): C 178.768 178.768 178.266 0.502 RESID 43 (Q): CA 59.073 59.073 59.611 -0.538 RESID 43 (Q): CB 27.871 27.871 28.416 -0.544 RESID 43 (Q): H 9.087 9.087 9.021 0.066 RESID 44 (E): N 120.308 120.308 118.981 1.327 RESID 44 (E): HA 3.982 3.982 4.143 -0.161 RESID 44 (E): C 179.737 179.737 178.846 0.891 RESID 44 (E): CA 60.142 60.142 59.046 1.096 RESID 44 (E): CB 28.801 28.801 29.052 -0.251 RESID 44 (E): H 8.958 8.958 8.677 0.281 RESID 45 (M): N 120.968 120.968 119.195 1.773 RESID 45 (M): HA 4.432 4.432 4.334 0.098 RESID 45 (M): C 178.153 178.153 178.645 -0.492 RESID 45 (M): CA 57.117 57.117 56.837 0.280 RESID 45 (M): CB 32.517 32.517 31.869 0.648 RESID 45 (M): H 7.740 7.740 7.968 -0.228 RESID 46 (T): N 120.159 120.159 116.586 3.573 RESID 46 (T): HA 3.620 3.620 3.896 -0.276 RESID 46 (T): C 176.389 176.389 176.420 -0.031 RESID 46 (T): CA 67.416 67.416 67.105 0.311 RESID 46 (T): CB 68.208 68.208 68.747 -0.539 RESID 46 (T): H 8.190 8.190 8.627 -0.437 RESID 47 (A): N 124.729 124.729 123.781 0.948 RESID 47 (A): HA 4.060 4.060 4.147 -0.087 RESID 47 (A): C 179.554 179.554 179.115 0.439 RESID 47 (A): CA 55.195 55.195 54.802 0.393 RESID 47 (A): CB 17.654 17.654 18.385 -0.731 RESID 47 (A): H 8.292 8.292 7.901 0.391 RESID 48 (L): N 122.244 122.244 120.931 1.313 RESID 48 (L): HA 4.195 4.195 4.063 0.132 RESID 48 (L): C 178.022 178.022 178.485 -0.463 RESID 48 (L): CA 57.695 57.695 57.442 0.253 RESID 48 (L): CB 41.236 41.236 41.682 -0.446 RESID 48 (L): H 7.723 7.723 7.859 -0.136 RESID 49 (A): N 120.883 120.883 120.532 0.351 RESID 49 (A): HA 3.854 3.854 3.890 -0.036 RESID 49 (A): C 178.770 178.770 179.392 -0.622 RESID 49 (A): CA 55.836 55.836 55.167 0.669 RESID 49 (A): CB 17.137 17.137 18.271 -1.134 RESID 49 (A): H 8.210 8.210 8.090 0.120 RESID 50 (T): N 113.676 113.676 115.153 -1.477 RESID 50 (T): HA 3.765 3.765 3.850 -0.085 RESID 50 (T): C 175.836 175.836 176.287 -0.451 RESID 50 (T): CA 66.975 66.975 67.740 -0.765 RESID 50 (T): CB 68.976 68.976 68.655 0.321 RESID 50 (T): H 7.891 7.891 7.562 0.329 RESID 51 (E): N 123.445 123.445 122.289 1.156 RESID 51 (E): HA 4.221 4.221 4.033 0.188 RESID 51 (E): C 179.906 179.906 178.800 1.106 RESID 51 (E): CA 59.436 59.436 59.217 0.219 RESID 51 (E): CB 29.498 29.498 29.653 -0.155 RESID 51 (E): H 7.877 7.877 7.681 0.196 RESID 52 (L): N 121.629 121.629 119.272 2.357 RESID 52 (L): HA 3.907 3.907 4.027 -0.120 RESID 52 (L): C 178.993 178.993 179.154 -0.161 RESID 52 (L): CA 57.840 57.840 57.558 0.282 RESID 52 (L): CB 42.076 42.076 41.797 0.279 RESID 52 (L): H 8.670 8.670 7.490 1.180 RESID 53 (L): N 119.996 119.996 119.908 0.088 RESID 53 (L): HA 3.949 3.949 3.795 0.154 RESID 53 (L): C 179.950 179.950 178.961 0.989 RESID 53 (L): CA 58.480 58.480 58.038 0.442 RESID 53 (L): CB 41.341 41.341 41.031 0.311 RESID 53 (L): H 8.336 8.336 7.574 0.762 RESID 54 (D): N 120.632 120.632 119.245 1.387 RESID 54 (D): HA 4.409 4.409 4.436 -0.027 RESID 54 (D): C 179.383 179.383 179.025 0.358 RESID 54 (D): CA 57.510 57.510 57.498 0.012 RESID 54 (D): CB 40.275 40.275 40.111 0.164 RESID 54 (D): H 7.884 7.884 7.724 0.160 RESID 55 (T): N 121.006 121.006 117.938 3.068 RESID 55 (T): HA 3.923 3.923 4.031 -0.108 RESID 55 (T): C 177.066 177.066 176.828 0.238 RESID 55 (T): CA 67.018 67.018 66.778 0.239 RESID 55 (T): CB 68.725 68.725 68.868 -0.143 RESID 55 (T): H 8.279 8.279 7.434 0.845 RESID 56 (I): N 125.465 125.465 122.878 2.587 RESID 56 (I): HA 3.748 3.748 3.807 -0.059 RESID 56 (I): C 177.879 177.879 177.965 -0.086 RESID 56 (I): CA 65.765 65.765 66.042 -0.277 RESID 56 (I): CB 38.646 38.646 37.716 0.930 RESID 56 (I): H 8.872 8.872 8.337 0.535 RESID 57 (E): N 119.951 119.951 119.386 0.565 RESID 57 (E): HA 4.034 4.034 3.990 0.044 RESID 57 (E): C 179.357 179.357 179.209 0.148 RESID 57 (E): CA 59.241 59.241 59.739 -0.498 RESID 57 (E): CB 29.226 29.226 29.437 -0.211 RESID 57 (E): H 8.024 8.024 7.989 0.035 RESID 58 (A): N 122.402 122.402 122.887 -0.485 RESID 58 (A): HA 4.044 4.044 4.151 -0.107 RESID 58 (A): C 180.049 180.049 179.623 0.426 RESID 58 (A): CA 55.167 55.167 55.039 0.128 RESID 58 (A): CB 17.836 17.836 18.397 -0.561 RESID 58 (A): H 8.026 8.026 8.274 -0.248 RESID 59 (F): N 122.034 122.034 120.445 1.589 RESID 59 (F): HA 4.165 4.165 4.203 -0.038 RESID 59 (F): C 177.169 177.169 177.252 -0.083 RESID 59 (F): CA 61.373 61.373 61.307 0.066 RESID 59 (F): CB 39.384 39.384 39.680 -0.296 RESID 59 (F): H 8.243 8.243 8.887 -0.644 RESID 60 (K): N 117.415 117.415 119.499 -2.084 RESID 60 (K): HA 3.490 3.490 3.622 -0.132 RESID 60 (K): C 179.705 179.705 178.409 1.296 RESID 60 (K): CA 60.051 60.051 59.422 0.629 RESID 60 (K): CB 32.376 32.376 32.414 -0.038 RESID 60 (K): H 7.978 7.978 8.661 -0.683 RESID 61 (K): N 119.540 119.540 118.803 0.737 RESID 61 (K): HA 3.942 3.942 3.943 -0.001 RESID 61 (K): C 178.728 178.728 178.595 0.133 RESID 61 (K): CA 58.878 58.878 59.582 -0.704 RESID 61 (K): CB 32.626 32.626 32.248 0.378 RESID 61 (K): H 7.853 7.853 8.188 -0.335 RESID 62 (E): N 121.166 121.166 116.444 4.722 RESID 62 (E): HA 3.933 3.933 4.039 -0.106 RESID 62 (E): C 178.405 178.405 177.250 1.155 RESID 62 (E): CA 58.655 58.655 58.466 0.189 RESID 62 (E): CB 29.439 29.439 29.644 -0.205 RESID 62 (E): H 7.956 7.956 7.602 0.354 RESID 63 (I): N 117.896 117.896 116.514 1.382 RESID 63 (I): HA 3.707 3.707 4.192 -0.485 RESID 63 (I): C 177.438 177.438 176.756 0.682 RESID 63 (I): CA 61.473 61.473 60.325 1.147 RESID 63 (I): CB 36.546 36.546 39.020 -2.474 RESID 63 (I): H 7.652 7.652 7.270 0.382 RESID 64 (G): N 108.028 108.028 109.629 -1.601 RESID 64 (G): C 175.261 175.261 175.063 0.198 RESID 64 (G): CA 45.891 45.891 47.061 -1.170 RESID 64 (G): H 7.654 7.654 8.286 -0.632 RESID 65 (G): N 108.488 108.488 107.236 1.252 RESID 65 (G): C 174.844 174.844 174.943 -0.099 RESID 65 (G): CA 45.608 45.608 45.042 0.566 RESID 65 (G): H 7.817 7.817 8.218 -0.401 RESID 66 (E): N 121.078 121.078 119.104 1.974 RESID 66 (E): HA 4.167 4.167 4.104 0.063 RESID 66 (E): C 177.218 177.218 176.479 0.739 RESID 66 (E): CA 57.075 57.075 58.879 -1.804 RESID 66 (E): CB 30.015 30.015 29.899 0.116 RESID 66 (E): H 8.195 8.195 8.598 -0.403 RESID 67 (S): N 116.370 116.370 109.908 6.462 RESID 67 (S): HA 4.187 4.187 4.546 -0.359 RESID 67 (S): C 174.670 174.670 175.854 -1.184 RESID 67 (S): CA 58.875 58.875 59.485 -0.610 RESID 67 (S): CB 63.783 63.783 64.811 -1.028 RESID 67 (S): H 8.205 8.205 8.132 0.073 RESID 68 (E): N 122.388 122.388 123.296 -0.908 RESID 68 (E): HA 4.173 4.173 4.134 0.039 RESID 68 (E): C 176.364 176.364 178.089 -1.725 RESID 68 (E): CA 56.734 56.734 58.821 -2.087 RESID 68 (E): CB 29.986 29.986 29.232 0.754 RESID 68 (E): H 8.170 8.170 8.771 -0.601 RESID 69 (A): N 124.265 124.265 121.652 2.613 RESID 69 (A): HA 4.212 4.212 4.069 0.143 RESID 69 (A): C 178.042 178.042 179.161 -1.119 RESID 69 (A): CA 52.468 52.468 55.069 -2.601 RESID 69 (A): CB 19.411 19.411 18.210 1.201 RESID 69 (A): H 7.931 7.931 8.301 -0.370 RESID 70 (E): N 121.086 121.086 117.733 3.353 RESID 70 (E): HA 4.110 4.110 4.039 0.071 RESID 70 (E): C 180.047 180.047 178.474 1.573 RESID 70 (E): CA 57.325 57.325 59.284 -1.959 RESID 70 (E): CB 29.969 29.969 29.289 0.680 RESID 70 (E): H 8.447 8.447 7.764 0.683 RESID 71 (D): N 120.210 120.210 118.807 1.403 RESID 71 (D): HA 4.545 4.545 4.527 0.018 RESID 71 (D): C 176.385 176.385 176.827 -0.442 RESID 71 (D): CA 54.149 54.149 56.430 -2.281 RESID 71 (D): CB 40.756 40.756 41.341 -0.585 RESID 71 (D): H 8.308 8.308 7.612 0.696 RESID 72 (S): N 116.137 116.137 112.067 4.070 RESID 72 (S): HA 4.259 4.259 4.523 -0.264 RESID 72 (S): C 174.578 174.578 173.050 1.528 RESID 72 (S): CA 58.851 58.851 58.005 0.846 RESID 72 (S): CB 63.870 63.870 63.208 0.662 RESID 72 (S): H 7.954 7.954 7.571 0.383 RESID 73 (D): N 122.500 122.500 125.581 -3.081 RESID 73 (D): HA 4.534 4.534 4.275 0.259 RESID 73 (D): C 176.903 176.903 178.151 -1.248 RESID 73 (D): CA 54.442 54.442 56.429 -1.988 RESID 73 (D): CB 41.253 41.253 41.026 0.227 RESID 73 (D): H 8.384 8.384 8.756 -0.372 RESID 74 (K): N 123.374 123.374 119.486 3.888 RESID 74 (K): HA 4.099 4.099 3.962 0.137 RESID 74 (K): C 177.606 177.606 178.949 -1.343 RESID 74 (K): CA 57.527 57.527 60.033 -2.506 RESID 74 (K): CB 32.115 32.115 32.187 -0.072 RESID 74 (K): H 8.338 8.338 8.476 -0.138 RESID 75 (S): N 116.404 116.404 114.763 1.641 RESID 75 (S): HA 4.190 4.190 4.267 -0.077 RESID 75 (S): C 176.030 176.030 176.716 -0.686 RESID 75 (S): CA 60.560 60.560 61.050 -0.490 RESID 75 (S): CB 62.971 62.971 62.955 0.016 RESID 75 (S): H 8.409 8.409 7.881 0.528 RESID 76 (L): N 123.753 123.753 123.690 0.063 RESID 76 (L): HA 4.121 4.121 4.119 0.002 RESID 76 (L): C 178.263 178.263 177.642 0.621 RESID 76 (L): CA 56.665 56.665 57.179 -0.514 RESID 76 (L): CB 41.538 41.538 41.706 -0.168 RESID 76 (L): H 8.068 8.068 8.224 -0.156 RESID 77 (H): N 120.235 120.235 119.397 0.838 RESID 77 (H): HA 4.372 4.372 4.205 0.167 RESID 77 (H): C 177.974 177.974 177.639 0.335 RESID 77 (H): CA 58.504 58.504 60.119 -1.615 RESID 77 (H): CB 30.124 30.124 29.779 0.345 RESID 77 (H): H 7.955 7.955 8.737 -0.782 RESID 78 (V): N 121.721 121.721 119.790 1.931 RESID 78 (V): HA 3.612 3.612 3.567 0.045 RESID 78 (V): C 177.688 177.688 177.599 0.089 RESID 78 (V): CA 65.817 65.817 65.850 -0.033 RESID 78 (V): CB 31.729 31.729 31.828 -0.099 RESID 78 (V): H 7.953 7.953 7.489 0.464 RESID 79 (M): N 119.138 119.138 118.551 0.587 RESID 79 (M): HA 3.879 3.879 3.983 -0.104 RESID 79 (M): C 180.609 180.609 177.878 2.731 RESID 79 (M): CA 59.210 59.210 59.021 0.189 RESID 79 (M): CB 34.157 34.157 32.413 1.744 RESID 79 (M): H 8.132 8.132 7.908 0.224 RESID 80 (N): N 117.000 117.000 117.127 -0.127 RESID 80 (N): HA 4.161 4.161 4.517 -0.356 RESID 80 (N): C 178.212 178.212 176.964 1.248 RESID 80 (N): CA 56.827 56.827 56.915 -0.088 RESID 80 (N): CB 38.920 38.920 37.954 0.966 RESID 80 (N): H 8.195 8.195 8.519 -0.324 RESID 81 (T): N 116.021 116.021 117.550 -1.529 RESID 81 (T): HA 3.975 3.975 4.033 -0.058 RESID 81 (T): C 175.237 175.237 176.611 -1.374 RESID 81 (T): CA 66.507 66.507 67.107 -0.600 RESID 81 (T): CB 68.813 68.813 68.476 0.337 RESID 81 (T): H 7.952 7.952 7.771 0.181 RESID 82 (L): N 119.041 119.041 119.927 -0.886 RESID 82 (L): HA 4.040 4.040 4.091 -0.051 RESID 82 (L): C 177.541 177.541 178.067 -0.526 RESID 82 (L): CA 56.468 56.468 57.647 -1.179 RESID 82 (L): CB 42.247 42.247 41.838 0.409 RESID 82 (L): H 7.655 7.655 7.524 0.131 RESID 83 (I): N 118.063 118.063 115.702 2.361 RESID 83 (I): HA 3.805 3.805 4.006 -0.201 RESID 83 (I): C 176.681 176.681 178.840 -2.159 RESID 83 (I): CA 63.188 63.188 63.806 -0.618 RESID 83 (I): CB 37.939 37.939 38.397 -0.458 RESID 83 (I): H 7.455 7.455 7.157 0.298 RESID 84 (H): N 116.118 116.118 117.065 -0.947 RESID 84 (H): HA 4.568 4.568 4.468 0.100 RESID 84 (H): C 175.568 175.568 175.424 0.144 RESID 84 (H): CA 58.425 58.425 59.258 -0.833 RESID 84 (H): CB 31.801 31.801 30.630 1.171 RESID 84 (H): H 7.168 7.168 8.723 -1.555 RESID 85 (D): N 122.411 122.411 119.849 2.562 RESID 85 (D): HA 4.546 4.546 4.740 -0.194 RESID 85 (D): C 175.527 175.527 176.867 -1.340 RESID 85 (D): CA 53.215 53.215 53.395 -0.180 RESID 85 (D): CB 40.936 40.936 40.782 0.154 RESID 85 (D): H 8.576 8.576 8.044 0.532 RESID 86 (Q): N 122.561 122.561 126.788 -4.227 RESID 86 (Q): HA 4.077 4.077 4.282 -0.205 RESID 86 (Q): C 178.518 178.518 178.246 0.272 RESID 86 (Q): CA 57.816 57.816 58.717 -0.901 RESID 86 (Q): CB 29.165 29.165 28.844 0.321 RESID 86 (Q): H 8.715 8.715 8.496 0.219 RESID 87 (E): N 121.616 121.616 119.410 2.206 RESID 87 (E): HA 4.042 4.042 3.734 0.308 RESID 87 (E): C 178.154 178.154 178.001 0.153 RESID 87 (E): CA 59.051 59.051 59.725 -0.674 RESID 87 (E): CB 29.231 29.231 29.470 -0.239 RESID 87 (E): H 8.073 8.073 7.985 0.088 RESID 88 (K): N 119.006 119.006 118.963 0.043 RESID 88 (K): HA 3.754 3.754 3.991 -0.237 RESID 88 (K): C 177.129 177.129 178.410 -1.281 RESID 88 (K): CA 59.721 59.721 58.949 0.772 RESID 88 (K): CB 32.253 32.253 32.313 -0.060 RESID 88 (K): H 7.525 7.525 7.644 -0.119 RESID 89 (A): N 121.945 121.945 121.470 0.475 RESID 89 (A): HA 3.734 3.734 4.021 -0.287 RESID 89 (A): C 177.545 177.545 178.922 -1.377 RESID 89 (A): CA 55.977 55.977 55.130 0.847 RESID 89 (A): CB 18.763 18.763 17.993 0.770 RESID 89 (A): H 8.472 8.472 7.921 0.551 RESID 90 (K): N 117.743 117.743 119.014 -1.271 RESID 90 (K): HA 4.015 4.015 2.520 1.495 RESID 90 (K): C 177.667 177.667 178.486 -0.819 RESID 90 (K): CA 58.703 58.703 58.365 0.338 RESID 90 (K): CB 32.779 32.779 31.270 1.510 RESID 90 (K): H 6.684 6.684 7.294 -0.610 RESID 91 (I): N 117.216 117.216 118.511 -1.295 RESID 91 (I): HA 3.414 3.414 3.602 -0.188 RESID 91 (I): C 178.422 178.422 177.899 0.523 RESID 91 (I): CA 64.094 64.094 65.262 -1.168 RESID 91 (I): CB 37.481 37.481 37.734 -0.253 RESID 91 (I): H 7.196 7.196 7.251 -0.055 RESID 92 (Y): N 122.201 122.201 120.825 1.376 RESID 92 (Y): HA 4.047 4.047 4.050 -0.003 RESID 92 (Y): C 177.726 177.726 177.462 0.264 RESID 92 (Y): CA 61.771 61.771 61.857 -0.086 RESID 92 (Y): CB 39.295 39.295 38.446 0.849 RESID 92 (Y): H 8.466 8.466 7.513 0.954 RESID 93 (M): N 117.420 117.420 119.647 -2.227 RESID 93 (M): HA 3.896 3.896 3.992 -0.096 RESID 93 (M): C 180.221 180.221 177.824 2.397 RESID 93 (M): CA 57.586 57.586 57.974 -0.388 RESID 93 (M): CB 30.854 30.854 32.197 -1.343 RESID 93 (M): H 8.269 8.269 8.496 -0.227 RESID 94 (L): N 125.183 125.183 120.615 4.568 RESID 94 (L): HA 3.826 3.826 3.869 -0.043 RESID 94 (L): C 177.787 177.787 178.210 -0.423 RESID 94 (L): CA 58.729 58.729 58.655 0.074 RESID 94 (L): CB 42.188 42.188 41.473 0.715 RESID 94 (L): H 8.733 8.733 8.440 0.293 RESID 95 (N): N 121.517 121.517 118.474 3.043 RESID 95 (N): HA 4.184 4.184 4.318 -0.134 RESID 95 (N): C 178.481 178.481 177.858 0.623 RESID 95 (N): CA 56.312 56.312 55.993 0.319 RESID 95 (N): H 8.951 8.951 8.207 0.744 RESID 96 (F): N 122.778 122.778 121.647 1.131 RESID 96 (F): HA 4.341 4.341 4.068 0.273 RESID 96 (F): C 177.925 177.925 176.686 1.239 RESID 96 (F): CA 62.427 62.427 62.165 0.262 RESID 96 (F): H 8.454 8.454 8.445 0.009 RESID 97 (T): N 117.115 117.115 117.115 0.000 RESID 97 (T): HA 3.369 3.369 3.732 -0.363 RESID 97 (T): C 176.185 176.185 176.825 -0.640 RESID 97 (T): CA 68.090 68.090 67.213 0.877 RESID 97 (T): CB 68.087 68.087 68.499 -0.412 RESID 97 (T): H 8.209 8.209 8.647 -0.438 RESID 98 (M): N 119.373 119.373 120.272 -0.899 RESID 98 (M): HA 4.360 4.360 4.366 -0.006 RESID 98 (M): C 177.887 177.887 178.472 -0.585 RESID 98 (M): CA 58.143 58.143 57.655 0.488 RESID 98 (M): CB 31.948 31.948 31.382 0.566 RESID 98 (M): H 8.958 8.958 8.821 0.137 RESID 99 (S): N 114.517 114.517 116.146 -1.629 RESID 99 (S): HA 4.043 4.043 4.179 -0.136 RESID 99 (S): C 176.195 176.195 176.870 -0.675 RESID 99 (S): CA 62.481 62.481 61.435 1.046 RESID 99 (S): CB 62.692 62.692 62.675 0.017 RESID 99 (S): H 7.708 7.708 7.921 -0.213 RESID 100 (L): N 125.126 125.126 123.794 1.332 RESID 100 (L): HA 3.913 3.913 4.008 -0.095 RESID 100 (L): C 177.327 177.327 178.276 -0.949 RESID 100 (L): CA 58.005 58.005 57.380 0.625 RESID 100 (L): CB 41.841 41.841 41.533 0.308 RESID 100 (L): H 7.277 7.277 7.788 -0.511 RESID 101 (Y): N 120.940 120.940 120.129 0.811 RESID 101 (Y): HA 4.143 4.143 4.125 0.018 RESID 101 (Y): C 176.784 176.784 177.463 -0.679 RESID 101 (Y): CA 61.543 61.543 61.853 -0.310 RESID 101 (Y): CB 40.909 40.909 38.486 2.423 RESID 101 (Y): H 8.858 8.858 8.913 -0.055 RESID 102 (N): N 119.067 119.067 117.514 1.553 RESID 102 (N): HA 4.116 4.116 4.189 -0.073 RESID 102 (N): C 178.713 178.713 177.203 1.510 RESID 102 (N): CA 55.734 55.734 55.983 -0.248 RESID 102 (N): H 8.700 8.700 8.843 -0.143 RESID 103 (E): N 119.558 119.558 120.457 -0.899 RESID 103 (E): HA 3.944 3.944 3.910 0.034 RESID 103 (E): C 179.012 179.012 178.855 0.157 RESID 103 (E): CA 59.506 59.506 59.808 -0.302 RESID 103 (E): CB 29.349 29.349 29.547 -0.198 RESID 103 (E): H 7.599 7.599 8.138 -0.539 RESID 104 (K): N 120.218 120.218 118.638 1.580 RESID 104 (K): HA 4.051 4.051 4.011 0.040 RESID 104 (K): C 178.477 178.477 179.191 -0.714 RESID 104 (K): CA 56.534 56.534 58.556 -2.022 RESID 104 (K): CB 29.108 29.108 32.167 -3.059 RESID 104 (K): H 8.311 8.311 7.844 0.467 RESID 105 (L): N 122.110 122.110 120.221 1.889 RESID 105 (L): HA 3.774 3.774 3.880 -0.106 RESID 105 (L): C 180.224 180.224 178.585 1.639 RESID 105 (L): CA 58.148 58.148 57.671 0.477 RESID 105 (L): CB 42.394 42.394 41.503 0.891 RESID 105 (L): H 8.604 8.604 8.044 0.560 RESID 106 (K): N 119.031 119.031 119.233 -0.202 RESID 106 (K): HA 4.035 4.035 3.745 0.290 RESID 106 (K): C 178.496 178.496 179.020 -0.524 RESID 106 (K): CA 59.820 59.820 59.610 0.210 RESID 106 (K): CB 31.956 31.956 32.156 -0.200 RESID 106 (K): H 7.339 7.339 8.157 -0.818 RESID 107 (Q): N 121.417 121.417 117.435 3.982 RESID 107 (Q): HA 3.744 3.744 3.831 -0.087 RESID 107 (Q): C 178.103 178.103 178.792 -0.689 RESID 107 (Q): CA 58.582 58.582 58.071 0.511 RESID 107 (Q): CB 26.969 26.969 27.998 -1.029 RESID 107 (Q): H 7.590 7.590 7.570 0.020 RESID 108 (L): N 120.629 120.629 118.609 2.020 RESID 108 (L): HA 3.806 3.806 4.482 -0.676 RESID 108 (L): C 178.978 178.978 178.523 0.455 RESID 108 (L): CA 58.306 58.306 57.370 0.936 RESID 108 (L): CB 42.112 42.112 41.797 0.315 RESID 108 (L): H 8.450 8.450 7.349 1.101 RESID 109 (K): N 119.584 119.584 117.494 2.090 RESID 109 (K): HA 4.166 4.166 4.087 0.079 RESID 109 (K): C 177.859 177.859 177.110 0.749 RESID 109 (K): CA 58.746 58.746 58.736 0.010 RESID 109 (K): CB 32.637 32.637 32.740 -0.103 RESID 109 (K): H 7.295 7.295 7.718 -0.423 RESID 110 (D): N 116.950 116.950 113.253 3.697 RESID 110 (D): HA 4.604 4.604 4.996 -0.392 RESID 110 (D): C 177.157 177.157 174.943 2.214 RESID 110 (D): CA 55.768 55.768 54.368 1.400 RESID 110 (D): CB 42.724 42.724 43.427 -0.703 RESID 110 (D): H 7.807 7.807 7.677 0.130 RESID 111 (G): N 114.046 114.046 110.255 3.791 RESID 111 (G): CA 41.845 41.845 44.331 -2.486 RESID 111 (G): H 8.554 8.554 7.374 1.180 RESID 112 (P): HA 4.552 4.552 4.028 0.524 RESID 112 (P): C 174.967 174.967 175.776 -0.809 RESID 112 (P): CA 61.222 61.222 62.783 -1.561 RESID 112 (P): CB 35.056 35.056 32.183 2.873 RESID 113 (W): N 123.139 123.139 122.926 0.213 RESID 113 (W): HA 4.650 4.650 4.827 -0.177 RESID 113 (W): C 174.604 174.604 175.342 -0.738 RESID 113 (W): CA 58.154 58.154 56.703 1.451 RESID 113 (W): CB 27.048 27.048 31.139 -4.091 RESID 113 (W): H 8.671 8.671 8.553 0.117 RESID 114 (D): N 121.440 121.440 119.260 2.180 RESID 114 (D): HA 4.930 4.930 4.820 0.110 RESID 114 (D): C 176.979 176.979 176.086 0.893 RESID 114 (D): CA 52.223 52.223 52.766 -0.542 RESID 114 (D): CB 43.192 43.192 42.208 0.985 RESID 114 (D): H 6.950 6.950 8.137 -1.187 RESID 115 (V): N 118.386 118.386 119.807 -1.421 RESID 115 (V): HA 3.825 3.825 3.703 0.122 RESID 115 (V): C 177.760 177.760 177.951 -0.191 RESID 115 (V): CA 65.611 65.611 65.872 -0.261 RESID 115 (V): CB 31.657 31.657 32.153 -0.496 RESID 115 (V): H 8.181 8.181 8.297 -0.116 RESID 116 (M): N 120.354 120.354 119.150 1.204 RESID 116 (M): HA 4.284 4.284 4.150 0.134 RESID 116 (M): C 179.336 179.336 178.127 1.209 RESID 116 (M): CA 57.392 57.392 58.733 -1.341 RESID 116 (M): CB 30.450 30.450 32.294 -1.844 RESID 116 (M): H 7.661 7.661 7.955 -0.294 RESID 117 (L): N 125.774 125.774 120.554 5.220 RESID 117 (L): HA 4.129 4.129 4.114 0.015 RESID 117 (L): C 178.399 178.399 178.416 -0.017 RESID 117 (L): CA 58.353 58.353 58.544 -0.191 RESID 117 (L): CB 40.392 40.392 41.654 -1.262 RESID 117 (L): H 8.179 8.179 8.967 -0.788 RESID 118 (K): N 118.471 118.471 118.830 -0.359 RESID 118 (K): HA 3.824 3.824 3.951 -0.127 RESID 118 (K): C 178.259 178.259 179.069 -0.810 RESID 118 (K): CA 60.497 60.497 60.027 0.470 RESID 118 (K): CB 32.355 32.355 32.289 0.066 RESID 118 (K): H 7.359 7.359 7.495 -0.136 RESID 119 (R): N 117.838 117.838 118.438 -0.600 RESID 119 (R): HA 4.158 4.158 4.237 -0.079 RESID 119 (R): C 180.132 180.132 179.178 0.954 RESID 119 (R): CA 59.535 59.535 59.570 -0.035 RESID 119 (R): CB 29.994 29.994 30.360 -0.366 RESID 119 (R): H 8.316 8.316 8.091 0.225 RESID 120 (S): N 117.258 117.258 116.441 0.817 RESID 120 (S): HA 4.374 4.374 4.293 0.081 RESID 120 (S): C 176.034 176.034 176.637 -0.603 RESID 120 (S): CA 62.728 62.728 61.912 0.816 RESID 120 (S): CB 63.050 63.050 62.775 0.275 RESID 120 (S): H 8.598 8.598 8.111 0.487 RESID 121 (L): N 125.307 125.307 123.009 2.298 RESID 121 (L): HA 4.192 4.192 4.171 0.021 RESID 121 (L): C 179.621 179.621 179.076 0.545 RESID 121 (L): CA 58.894 58.894 57.996 0.898 RESID 121 (L): CB 41.188 41.188 41.610 -0.422 RESID 121 (L): H 8.250 8.250 8.294 -0.044 RESID 122 (W): N 120.444 120.444 119.562 0.882 RESID 122 (W): HA 4.368 4.368 4.364 0.004 RESID 122 (W): C 176.943 176.943 178.591 -1.648 RESID 122 (W): CA 61.452 61.452 61.872 -0.420 RESID 122 (W): CB 29.823 29.823 29.147 0.676 RESID 122 (W): H 7.873 7.873 7.780 0.093 RESID 123 (C): N 120.188 120.188 119.533 0.655 RESID 123 (C): HA 4.264 4.264 4.186 0.078 RESID 123 (C): C 176.875 176.875 177.062 -0.187 RESID 123 (C): CA 60.573 60.573 63.023 -2.450 RESID 123 (C): CB 25.642 25.642 27.650 -2.008 RESID 123 (C): H 8.271 8.271 8.059 0.212 RESID 124 (C): N 116.760 116.760 119.107 -2.347 RESID 124 (C): HA 3.880 3.880 4.132 -0.252 RESID 124 (C): C 175.810 175.810 176.937 -1.127 RESID 124 (C): CA 65.646 65.646 63.492 2.154 RESID 124 (C): CB 28.069 28.069 26.638 1.431 RESID 124 (C): H 8.208 8.208 7.988 0.220 RESID 125 (I): N 121.167 121.167 121.497 -0.330 RESID 125 (I): HA 3.580 3.580 3.795 -0.215 RESID 125 (I): C 179.302 179.302 177.692 1.610 RESID 125 (I): CA 67.663 67.663 66.011 1.652 RESID 125 (I): CB 37.988 37.988 37.426 0.562 RESID 125 (I): H 8.073 8.073 7.832 0.241 RESID 126 (D): N 124.812 124.812 120.258 4.554 RESID 126 (D): HA 4.622 4.622 4.523 0.099 RESID 126 (D): C 178.091 178.091 179.380 -1.289 RESID 126 (D): CA 58.885 58.885 57.452 1.433 RESID 126 (D): CB 40.408 40.408 40.437 -0.029 RESID 126 (D): H 8.778 8.778 7.859 0.919 RESID 127 (L): N 122.531 122.531 120.363 2.168 RESID 127 (L): HA 3.841 3.841 3.880 -0.039 RESID 127 (L): C 179.582 179.582 178.931 0.651 RESID 127 (L): CA 58.632 58.632 57.811 0.821 RESID 127 (L): CB 42.680 42.680 41.533 1.147 RESID 127 (L): H 8.888 8.888 7.447 1.440 RESID 128 (I): N 121.311 121.311 119.399 1.912 RESID 128 (I): HA 3.938 3.938 3.703 0.235 RESID 128 (I): C 176.725 176.725 178.324 -1.599 RESID 128 (I): CA 60.922 60.922 65.173 -4.251 RESID 128 (I): CB 38.971 38.971 37.275 1.696 RESID 128 (I): H 7.469 7.469 7.793 -0.324 RESID 129 (N): N 122.727 122.727 118.625 4.102 RESID 129 (N): HA 4.582 4.582 4.411 0.171 RESID 129 (N): C 177.132 177.132 177.408 -0.276 RESID 129 (N): CA 52.982 52.982 57.277 -4.295 RESID 129 (N): CB 38.792 38.792 37.939 0.853 RESID 129 (N): H 8.173 8.173 8.150 0.023 RESID 130 (I): N 120.527 120.527 121.807 -1.280 RESID 130 (I): HA 4.305 4.305 2.435 1.870 RESID 130 (I): C 175.796 175.796 177.392 -1.596 RESID 130 (I): CA 61.246 61.246 66.154 -4.908 RESID 130 (I): CB 38.797 38.797 37.187 1.610 RESID 130 (I): H 8.096 8.096 7.594 0.502 RESID 131 (D): N 122.165 122.165 120.635 1.530 RESID 131 (D): HA 4.416 4.416 4.079 0.337 RESID 131 (D): C 176.750 176.750 178.132 -1.382 RESID 131 (D): CA 55.955 55.955 58.454 -2.499 RESID 131 (D): CB 41.117 41.117 40.627 0.490 RESID 131 (D): H 8.157 8.157 7.945 0.212 RESID 132 (K): N 119.537 119.537 118.189 1.348 RESID 132 (K): HA 4.373 4.373 3.905 0.468 RESID 132 (K): C 176.405 176.405 178.361 -1.956 RESID 132 (K): CA 55.699 55.699 59.301 -3.602 RESID 132 (K): CB 32.822 32.822 32.085 0.737 RESID 132 (K): H 8.023 8.023 7.787 0.236 RESID 133 (L): N 120.242 120.242 120.046 0.196 RESID 133 (L): HA 4.158 4.158 4.296 -0.138 RESID 133 (L): C 178.449 178.449 179.746 -1.297 RESID 133 (L): CA 57.538 57.538 58.157 -0.620 RESID 133 (L): CB 41.572 41.572 42.737 -1.165 RESID 133 (L): H 8.024 8.024 7.656 0.368 RESID 134 (Q): N 117.985 117.985 118.335 -0.350 RESID 134 (Q): HA 4.018 4.018 3.756 0.262 RESID 134 (Q): C 179.500 179.500 176.864 2.636 RESID 134 (Q): CA 58.175 58.175 58.073 0.102 RESID 134 (Q): CB 29.102 29.102 28.233 0.869 RESID 134 (Q): H 8.536 8.536 8.385 0.151 RESID 135 (W): N 115.550 115.550 115.875 -0.325 RESID 135 (W): HA 4.991 4.991 4.881 0.110 RESID 135 (W): C 175.170 175.170 175.217 -0.047 RESID 135 (W): CA 59.426 59.426 56.125 3.301 RESID 135 (W): CB 26.894 26.894 28.431 -1.537 RESID 135 (W): H 7.727 7.727 7.467 0.260 RESID 136 (K): N 119.841 119.841 120.540 -0.699 RESID 136 (K): HA 3.830 3.830 4.049 -0.219 RESID 136 (K): C 178.330 178.330 178.799 -0.469 RESID 136 (K): CA 60.194 60.194 60.165 0.029 RESID 136 (K): CB 32.902 32.902 32.477 0.425 RESID 136 (K): H 6.580 6.580 7.826 -1.246 RESID 137 (E): N 115.250 115.250 116.002 -0.752 RESID 137 (E): HA 4.177 4.177 4.144 0.033 RESID 137 (E): C 176.698 176.698 177.096 -0.398 RESID 137 (E): CA 57.766 57.766 58.354 -0.588 RESID 137 (E): CB 29.221 29.221 29.330 -0.109 RESID 137 (E): H 8.549 8.549 8.753 -0.204 RESID 138 (N): N 116.578 116.578 115.604 0.974 RESID 138 (N): HA 4.943 4.943 4.738 0.205 RESID 138 (N): C 173.448 173.448 174.448 -1.000 RESID 138 (N): CA 52.681 52.681 53.441 -0.760 RESID 138 (N): CB 40.833 40.833 39.609 1.224 RESID 138 (N): H 8.337 8.337 7.670 0.667 RESID 139 (I): N 120.835 120.835 120.631 0.204 RESID 139 (I): HA 4.339 4.339 4.294 0.045 RESID 139 (I): C 175.219 175.219 175.253 -0.034 RESID 139 (I): CA 60.867 60.867 60.726 0.141 RESID 139 (I): CB 40.270 40.270 39.810 0.459 RESID 139 (I): H 7.138 7.138 7.260 -0.122 RESID 140 (M): N 123.319 123.319 122.466 0.853 RESID 140 (M): HA 4.324 4.324 4.517 -0.193 RESID 140 (M): C 177.931 177.931 177.339 0.592 RESID 140 (M): CA 58.511 58.511 55.075 3.436 RESID 140 (M): CB 65.156 65.156 64.278 0.878 RESID 140 (M): H 8.714 8.714 8.340 0.374 RESID 141 (L): N 120.610 120.610 124.158 -3.548 RESID 141 (L): HA 4.047 4.047 4.036 0.011 RESID 141 (L): C 177.281 177.281 179.006 -1.725 RESID 141 (L): CA 58.362 58.362 58.414 -0.053 RESID 141 (L): H 8.333 8.333 8.923 -0.590 RESID 142 (D): N 121.268 121.268 120.732 0.536 RESID 142 (D): HA 4.415 4.415 4.553 -0.138 RESID 142 (D): C 175.916 175.916 177.988 -2.072 RESID 142 (D): CA 54.678 54.678 58.551 -3.873 RESID 142 (D): CB 68.329 68.329 68.659 -0.330 RESID 142 (D): H 8.199 8.199 8.323 -0.124 RESID 143 (L): N 120.218 120.218 122.068 -1.850 RESID 143 (L): HA 4.108 4.108 4.088 0.020 RESID 143 (L): C 176.205 176.205 178.892 -2.687 RESID 143 (L): CA 57.314 57.314 58.309 -0.994 RESID 143 (L): CB 39.700 39.700 41.051 -1.351 RESID 143 (L): H 7.858 7.858 8.095 -0.237 RESID 144 (I): N 121.582 121.582 125.699 -4.117 RESID 144 (I): HA 4.083 4.083 3.779 0.304 RESID 144 (I): C 177.130 177.130 177.911 -0.781 RESID 144 (I): CA 60.697 60.697 66.681 -5.984 RESID 144 (I): CB 38.565 38.565 37.439 1.126 RESID 144 (I): H 7.948 7.948 8.083 -0.135 RESID 145 (E): N 120.974 120.974 122.047 -1.073 RESID 145 (E): HA 4.049 4.049 4.195 -0.146 RESID 145 (E): C 179.664 179.664 178.989 0.675 RESID 145 (E): CA 59.673 59.673 59.657 0.016 RESID 145 (E): CB 29.521 29.521 29.574 -0.053 RESID 145 (E): H 7.869 7.869 7.862 0.007 RESID 146 (Q): N 118.520 118.520 121.151 -2.631 RESID 146 (Q): HA 4.034 4.034 3.961 0.073 RESID 146 (Q): C 178.820 178.820 177.562 1.258 RESID 146 (Q): CA 58.720 58.720 59.826 -1.106 RESID 146 (Q): CB 29.312 29.312 28.607 0.706 RESID 146 (Q): H 8.407 8.407 7.509 0.898 RESID 147 (G): N 108.998 108.998 109.617 -0.619 RESID 147 (G): HA 3.471 3.471 3.698 -0.227 RESID 147 (G): C 175.794 175.794 176.409 -0.615 RESID 147 (G): CA 47.525 47.525 48.102 -0.577 RESID 147 (G): CB 41.801 41.801 41.483 0.319 RESID 147 (G): H 8.059 8.059 7.542 0.517 RESID 148 (D): N 124.022 124.022 118.671 5.351 RESID 148 (D): HA 4.342 4.342 4.127 0.215 RESID 148 (D): C 175.607 175.607 178.509 -2.902 RESID 148 (D): CA 57.252 57.252 57.400 -0.148 RESID 148 (D): CB 39.918 39.918 40.369 -0.451 RESID 148 (D): H 8.522 8.522 8.301 0.221 RESID 149 (E): N 121.333 121.333 119.913 1.420 RESID 149 (E): HA 4.008 4.008 3.949 0.059 RESID 149 (E): C 175.652 175.652 178.731 -3.079 RESID 149 (E): CA 59.394 59.394 59.594 -0.200 RESID 149 (E): CB 32.048 32.048 32.233 -0.185 RESID 149 (E): H 7.768 7.768 7.987 -0.219 RESID 150 (L): N 120.820 120.820 119.102 1.718 RESID 150 (L): HA 3.718 3.718 4.002 -0.284 RESID 150 (L): C 179.476 179.476 179.491 -0.015 RESID 150 (L): CA 57.656 57.656 57.838 -0.182 RESID 150 (L): CB 28.936 28.936 29.488 -0.552 RESID 150 (L): H 8.113 8.113 7.221 0.892 RESID 151 (Q): N 118.698 118.698 119.355 -0.657 RESID 151 (Q): HA 3.990 3.990 3.686 0.304 RESID 151 (Q): C 178.418 178.418 177.379 1.039 RESID 151 (Q): CA 58.570 58.570 59.867 -1.296 RESID 151 (Q): CB 38.409 38.409 37.487 0.922 RESID 151 (Q): H 8.282 8.282 7.526 0.756 RESID 152 (E): N 120.750 120.750 120.033 0.717 RESID 152 (E): HA 4.035 4.035 3.977 0.058 RESID 152 (E): C 178.916 178.916 178.889 0.027 RESID 152 (E): CA 59.223 59.223 59.360 -0.137 RESID 152 (E): CB 29.322 29.322 29.197 0.126 RESID 152 (E): H 7.499 7.499 8.328 -0.829 RESID 153 (V): N 120.317 120.317 120.502 -0.185 RESID 153 (V): HA 3.695 3.695 3.804 -0.109 RESID 153 (V): C 178.846 178.846 178.318 0.528 RESID 153 (V): CA 65.832 65.832 66.536 -0.704 RESID 153 (V): CB 31.921 31.921 31.727 0.194 RESID 153 (V): H 7.763 7.763 8.419 -0.656 RESID 154 (L): N 121.374 121.374 119.652 1.722 RESID 154 (L): HA 3.917 3.917 3.844 0.073 RESID 154 (L): C 178.836 178.836 178.325 0.511 RESID 154 (L): CA 57.439 57.439 60.613 -3.174 RESID 154 (L): CB 41.797 41.797 42.042 -0.245 RESID 154 (L): H 7.731 7.731 8.080 -0.349 RESID 155 (A): N 121.695 121.695 123.876 -2.181 RESID 155 (A): HA 4.145 4.145 3.808 0.337 RESID 155 (A): C 179.502 179.502 179.743 -0.241 RESID 155 (A): CA 54.175 54.175 55.435 -1.260 RESID 155 (A): CB 18.499 18.499 18.665 -0.166 RESID 155 (A): H 7.896 7.896 7.775 0.121 RESID 156 (M): N 117.652 117.652 118.828 -1.176 RESID 156 (M): HA 4.228 4.228 3.904 0.324 RESID 156 (M): C 177.366 177.366 178.195 -0.829 RESID 156 (M): CA 57.306 57.306 59.309 -2.002 RESID 156 (M): CB 32.373 32.373 32.543 -0.170 RESID 156 (M): H 7.778 7.778 8.282 -0.504 RESID 157 (N): N 117.853 117.853 117.172 0.681 RESID 157 (N): HA 4.588 4.588 4.163 0.425 RESID 157 (N): C 175.211 175.211 177.715 -2.504 RESID 157 (N): CA 54.068 54.068 57.186 -3.118 RESID 157 (N): CB 39.125 39.125 38.256 0.869 RESID 157 (N): H 8.009 8.009 8.456 -0.447 RESID 158 (N): N 117.684 117.684 117.379 0.305 RESID 158 (N): HA 4.612 4.612 4.297 0.315 RESID 158 (N): C 174.669 174.669 177.173 -2.504 RESID 158 (N): CA 53.554 53.554 56.094 -2.540 RESID 158 (N): CB 39.343 39.343 38.034 1.309 RESID 158 (N): H 7.951 7.951 8.804 -0.853 RESID 159 (N): N 119.399 119.399 116.973 2.426 RESID 159 (N): HA 4.583 4.583 4.373 0.210 RESID 159 (N): C 175.563 175.563 177.460 -1.897 RESID 159 (N): CA 53.901 53.901 56.812 -2.910 RESID 159 (N): CB 38.425 38.425 38.119 0.306 RESID 159 (N): H 8.319 8.319 7.610 0.709 RESID 160 (S): N 115.453 115.453 117.229 -1.776 RESID 160 (S): HA 4.324 4.324 4.063 0.261 RESID 160 (S): C 174.952 174.952 176.978 -2.026 RESID 160 (S): CA 58.851 58.851 61.326 -2.475 RESID 160 (S): CB 63.704 63.704 62.963 0.741 RESID 160 (S): H 8.297 8.297 7.443 0.854 RESID 161 (G): N 110.851 110.851 106.689 4.162 RESID 161 (G): HA 4.146 4.146 4.076 0.070 RESID 161 (G): C 173.974 173.974 177.775 -3.801 RESID 161 (G): CA 45.348 45.348 48.138 -2.789 RESID 161 (G): CB 42.245 42.245 41.779 0.466 RESID 161 (G): H 8.328 8.328 8.351 -0.023 RESID 162 (E): N 120.859 120.859 119.158 1.701 RESID 162 (E): HA 4.211 4.211 4.203 0.008 RESID 162 (E): C 177.522 177.522 177.701 -0.179 RESID 162 (E): CA 56.065 56.065 59.001 -2.936 RESID 162 (E): CB 29.852 29.852 29.178 0.674 RESID 162 (E): H 8.244 8.244 7.894 0.350 RESID 163 (L): N 124.226 124.226 117.583 6.643 RESID 163 (L): HA 3.889 3.889 4.352 -0.463 RESID 163 (L): C 178.043 178.043 176.781 1.262 RESID 163 (L): CA 57.163 57.163 54.443 2.720 RESID 163 (L): CB 41.840 41.840 42.191 -0.351 RESID 163 (L): H 8.337 8.337 7.668 0.669 RESID 164 (D): N 116.994 116.994 119.189 -2.195 RESID 164 (D): HA 4.327 4.327 4.268 0.059 RESID 164 (D): C 176.423 176.423 176.836 -0.413 RESID 164 (D): CA 55.427 55.427 54.727 0.700 RESID 164 (D): H 8.188 8.188 7.683 0.505 RESID 165 (D): N 118.967 118.967 119.279 -0.312 RESID 165 (D): HA 4.443 4.443 4.398 0.045 RESID 165 (D): C 175.654 175.654 176.169 -0.515 RESID 165 (D): CA 54.707 54.707 55.086 -0.379 RESID 165 (D): CB 40.973 40.973 41.317 -0.344 RESID 165 (D): H 7.701 7.701 7.986 -0.285 RESID 166 (I): N 122.002 122.002 119.425 2.577 RESID 166 (I): HA 4.049 4.049 4.022 0.027 RESID 166 (I): C 175.180 175.180 175.099 0.081 RESID 166 (I): CA 60.396 60.396 59.709 0.688 RESID 166 (I): CB 39.185 39.185 37.706 1.479 RESID 166 (I): H 7.388 7.388 7.232 0.156 N HA C CA CB H RESID 3 (S): 1.994 -0.028 0.880 -0.163 -0.272 -0.415 RESID 4 (N): 3.633 -0.121 -0.556 -0.584 -0.422 0.202 RESID 5 (A): 0.210 -0.242 -0.218 0.529 -0.496 1.170 RESID 6 (A): -3.745 -0.248 0.769 0.254 -0.105 0.508 RESID 7 (R): 1.576 -0.271 0.911 -0.245 -0.873 -0.336 RESID 8 (V): 4.279 -0.559 -0.606 1.872 0.575 -0.055 RESID 9 (V): -0.832 -0.314 -0.417 1.122 0.858 0.334 RESID 10 (A): 0.995 -0.111 -2.641 -0.026 -0.530 -0.780 RESID 11 (T): 0.770 -0.109 -0.849 -1.123 -0.359 -0.360 RESID 12 (A): 1.583 -0.085 0.094 0.819 0.577 0.507 RESID 13 (K): 0.156 -0.284 1.777 -0.208 -0.049 0.300 RESID 14 (D): 2.408 -0.045 1.093 0.634 -0.409 -0.008 RESID 15 (F): 1.582 0.101 0.561 0.805 -1.489 0.428 RESID 16 (D): 1.854 -0.435 0.701 0.677 1.253 0.435 RESID 17 (K): -1.749 -0.064 0.609 -0.104 -0.059 0.236 RESID 18 (V): -6.867 0.437 0.438 -1.907 -1.089 -0.155 RESID 19 (G): 1.314 ----- 0.298 0.424 ----- 0.021 RESID 20 (L): 2.161 0.328 0.946 -0.481 0.250 -0.286 RESID 21 (G): -1.655 ----- 0.268 -0.137 ----- 0.061 RESID 22 (I): -0.817 0.167 -1.538 -3.572 -2.001 0.309 RESID 23 (I): 0.338 -0.114 -0.091 1.958 0.109 -0.611 RESID 24 (G): -4.484 ----- -0.732 0.913 ----- -0.457 RESID 25 (Y): 0.116 0.014 -1.121 0.341 0.280 -0.309 RESID 26 (Y): 0.169 -0.001 0.705 1.909 -0.715 0.039 RESID 27 (L): -0.945 0.493 0.105 0.165 1.531 0.386 RESID 28 (Q): 1.357 -0.164 -0.971 1.717 0.420 -0.103 RESID 29 (L): 0.721 -0.138 1.662 0.894 0.729 0.700 RESID 30 (Y): -0.610 0.175 -1.514 -0.960 1.579 -0.089 RESID 31 (A): 0.675 -0.107 -0.090 0.624 -0.206 0.662 RESID 32 (V): -2.507 -0.162 -1.019 0.303 -0.069 0.365 RESID 33 (E): -0.753 -0.180 1.001 0.174 -0.912 -0.261 RESID 34 (L): -1.128 -0.131 1.300 -0.169 0.450 0.610 RESID 35 (I): 1.930 -0.012 -0.388 0.126 0.931 0.234 RESID 36 (L): -3.560 -0.057 0.038 -1.254 -1.256 0.709 RESID 37 (S): 3.326 -0.061 -0.793 0.577 -0.055 -0.523 RESID 38 (E): 1.675 0.092 -0.555 -0.725 0.016 -0.316 RESID 39 (E): 3.165 -0.089 0.890 0.056 0.082 0.047 RESID 40 (D): -0.092 -0.096 -0.366 -0.683 -0.861 0.421 RESID 41 (R): -2.655 -0.207 0.670 -0.477 -2.096 -1.142 RESID 42 (S): 1.947 -0.462 0.080 0.850 -1.034 0.265 RESID 43 (Q): 1.114 0.075 0.502 -0.538 -0.544 0.066 RESID 44 (E): 1.327 -0.161 0.891 1.096 -0.251 0.281 RESID 45 (M): 1.773 0.098 -0.492 0.280 0.648 -0.228 RESID 46 (T): 3.573 -0.276 -0.031 0.311 -0.539 -0.437 RESID 47 (A): 0.948 -0.087 0.439 0.393 -0.731 0.391 RESID 48 (L): 1.313 0.132 -0.463 0.253 -0.446 -0.136 RESID 49 (A): 0.351 -0.036 -0.622 0.669 -1.134 0.120 RESID 50 (T): -1.477 -0.085 -0.451 -0.765 0.321 0.329 RESID 51 (E): 1.156 0.188 1.106 0.219 -0.155 0.196 RESID 52 (L): 2.357 -0.120 -0.161 0.282 0.279 1.180 RESID 53 (L): 0.088 0.154 0.989 0.442 0.311 0.762 RESID 54 (D): 1.387 -0.027 0.358 0.012 0.164 0.160 RESID 55 (T): 3.068 -0.108 0.238 0.239 -0.143 0.845 RESID 56 (I): 2.587 -0.059 -0.086 -0.277 0.930 0.535 RESID 57 (E): 0.565 0.044 0.148 -0.498 -0.211 0.035 RESID 58 (A): -0.485 -0.107 0.426 0.128 -0.561 -0.248 RESID 59 (F): 1.589 -0.038 -0.083 0.066 -0.296 -0.644 RESID 60 (K): -2.084 -0.132 1.296 0.629 -0.038 -0.683 RESID 61 (K): 0.737 -0.001 0.133 -0.704 0.378 -0.335 RESID 62 (E): 4.722 -0.106 1.155 0.189 -0.205 0.354 RESID 63 (I): 1.382 -0.485 0.682 1.147 -2.474 0.382 RESID 64 (G): -1.601 ----- 0.198 -1.170 ----- -0.632 RESID 65 (G): 1.252 ----- -0.099 0.566 ----- -0.401 RESID 66 (E): 1.974 0.063 0.739 -1.804 0.116 -0.403 RESID 67 (S): 6.462 -0.359 -1.184 -0.610 -1.028 0.073 RESID 68 (E): -0.908 0.039 -1.725 -2.087 0.754 -0.601 RESID 69 (A): 2.613 0.143 -1.119 -2.601 1.201 -0.370 RESID 70 (E): 3.353 0.071 1.573 -1.959 0.680 0.683 RESID 71 (D): 1.403 0.018 -0.442 -2.281 -0.585 0.696 RESID 72 (S): 4.070 -0.264 1.528 0.846 0.662 0.383 RESID 73 (D): -3.081 0.259 -1.248 -1.988 0.227 -0.372 RESID 74 (K): 3.888 0.137 -1.343 -2.506 -0.072 -0.138 RESID 75 (S): 1.641 -0.077 -0.686 -0.490 0.016 0.528 RESID 76 (L): 0.063 0.002 0.621 -0.514 -0.168 -0.156 RESID 77 (H): 0.838 0.167 0.335 -1.615 0.345 -0.782 RESID 78 (V): 1.931 0.045 0.089 -0.033 -0.099 0.464 RESID 79 (M): 0.587 -0.104 2.731 0.189 1.744 0.224 RESID 80 (N): -0.127 -0.356 1.248 -0.088 0.966 -0.324 RESID 81 (T): -1.529 -0.058 -1.374 -0.600 0.337 0.181 RESID 82 (L): -0.886 -0.051 -0.526 -1.179 0.409 0.131 RESID 83 (I): 2.361 -0.201 -2.159 -0.618 -0.458 0.298 RESID 84 (H): -0.947 0.100 0.144 -0.833 1.171 -1.555 RESID 85 (D): 2.562 -0.194 -1.340 -0.180 0.154 0.532 RESID 86 (Q): -4.227 -0.205 0.272 -0.901 0.321 0.219 RESID 87 (E): 2.206 0.308 0.153 -0.674 -0.239 0.088 RESID 88 (K): 0.043 -0.237 -1.281 0.772 -0.060 -0.119 RESID 89 (A): 0.475 -0.287 -1.377 0.847 0.770 0.551 RESID 90 (K): -1.271 1.495 -0.819 0.338 1.510 -0.610 RESID 91 (I): -1.295 -0.188 0.523 -1.168 -0.253 -0.055 RESID 92 (Y): 1.376 -0.003 0.264 -0.086 0.849 0.954 RESID 93 (M): -2.227 -0.096 2.397 -0.388 -1.343 -0.227 RESID 94 (L): 4.568 -0.043 -0.423 0.074 0.715 0.293 RESID 95 (N): 3.043 -0.134 0.623 0.319 ----- 0.744 RESID 96 (F): 1.131 0.273 1.239 0.262 ----- 0.009 RESID 97 (T): 0.000 -0.363 -0.640 0.877 -0.412 -0.438 RESID 98 (M): -0.899 -0.006 -0.585 0.488 0.566 0.137 RESID 99 (S): -1.629 -0.136 -0.675 1.046 0.017 -0.213 RESID 100 (L): 1.332 -0.095 -0.949 0.625 0.308 -0.511 RESID 101 (Y): 0.811 0.018 -0.679 -0.310 2.423 -0.055 RESID 102 (N): 1.553 -0.073 1.510 -0.248 ----- -0.143 RESID 103 (E): -0.899 0.034 0.157 -0.302 -0.198 -0.539 RESID 104 (K): 1.580 0.040 -0.714 -2.022 -3.059 0.467 RESID 105 (L): 1.889 -0.106 1.639 0.477 0.891 0.560 RESID 106 (K): -0.202 0.290 -0.524 0.210 -0.200 -0.818 RESID 107 (Q): 3.982 -0.087 -0.689 0.511 -1.029 0.020 RESID 108 (L): 2.020 -0.676 0.455 0.936 0.315 1.101 RESID 109 (K): 2.090 0.079 0.749 0.010 -0.103 -0.423 RESID 110 (D): 3.697 -0.392 2.214 1.400 -0.703 0.130 RESID 111 (G): 3.791 ----- ----- -2.486 ----- 1.180 RESID 112 (P): ----- 0.524 -0.809 -1.561 2.873 ----- RESID 113 (W): 0.213 -0.177 -0.738 1.451 -4.091 0.117 RESID 114 (D): 2.180 0.110 0.893 -0.542 0.985 -1.187 RESID 115 (V): -1.421 0.122 -0.191 -0.261 -0.496 -0.116 RESID 116 (M): 1.204 0.134 1.209 -1.341 -1.844 -0.294 RESID 117 (L): 5.220 0.015 -0.017 -0.191 -1.262 -0.788 RESID 118 (K): -0.359 -0.127 -0.810 0.470 0.066 -0.136 RESID 119 (R): -0.600 -0.079 0.954 -0.035 -0.366 0.225 RESID 120 (S): 0.817 0.081 -0.603 0.816 0.275 0.487 RESID 121 (L): 2.298 0.021 0.545 0.898 -0.422 -0.044 RESID 122 (W): 0.882 0.004 -1.648 -0.420 0.676 0.093 RESID 123 (C): 0.655 0.078 -0.187 -2.450 -2.008 0.212 RESID 124 (C): -2.347 -0.252 -1.127 2.154 1.431 0.220 RESID 125 (I): -0.330 -0.215 1.610 1.652 0.562 0.241 RESID 126 (D): 4.554 0.099 -1.289 1.433 -0.029 0.919 RESID 127 (L): 2.168 -0.039 0.651 0.821 1.147 1.440 RESID 128 (I): 1.912 0.235 -1.599 -4.251 1.696 -0.324 RESID 129 (N): 4.102 0.171 -0.276 -4.295 0.853 0.023 RESID 130 (I): -1.280 1.870 -1.596 -4.908 1.610 0.502 RESID 131 (D): 1.530 0.337 -1.382 -2.499 0.490 0.212 RESID 132 (K): 1.348 0.468 -1.956 -3.602 0.737 0.236 RESID 133 (L): 0.196 -0.138 -1.297 -0.620 -1.165 0.368 RESID 134 (Q): -0.350 0.262 2.636 0.102 0.869 0.151 RESID 135 (W): -0.325 0.110 -0.047 3.301 -1.537 0.260 RESID 136 (K): -0.699 -0.219 -0.469 0.029 0.425 -1.246 RESID 137 (E): -0.752 0.033 -0.398 -0.588 -0.109 -0.204 RESID 138 (N): 0.974 0.205 -1.000 -0.760 1.224 0.667 RESID 139 (I): 0.204 0.045 -0.034 0.141 0.459 -0.122 RESID 140 (M): 0.853 -0.193 0.592 3.436 0.878 0.374 RESID 141 (L): -3.548 0.011 -1.725 -0.053 ----- -0.590 RESID 142 (D): 0.536 -0.138 -2.072 -3.873 -0.330 -0.124 RESID 143 (L): -1.850 0.020 -2.687 -0.994 -1.351 -0.237 RESID 144 (I): -4.117 0.304 -0.781 -5.984 1.126 -0.135 RESID 145 (E): -1.073 -0.146 0.675 0.016 -0.053 0.007 RESID 146 (Q): -2.631 0.073 1.258 -1.106 0.706 0.898 RESID 147 (G): -0.619 -0.227 -0.615 -0.577 0.319 0.517 RESID 148 (D): 5.351 0.215 -2.902 -0.148 -0.451 0.221 RESID 149 (E): 1.420 0.059 -3.079 -0.200 -0.185 -0.219 RESID 150 (L): 1.718 -0.284 -0.015 -0.182 -0.552 0.892 RESID 151 (Q): -0.657 0.304 1.039 -1.296 0.922 0.756 RESID 152 (E): 0.717 0.058 0.027 -0.137 0.126 -0.829 RESID 153 (V): -0.185 -0.109 0.528 -0.704 0.194 -0.656 RESID 154 (L): 1.722 0.073 0.511 -3.174 -0.245 -0.349 RESID 155 (A): -2.181 0.337 -0.241 -1.260 -0.166 0.121 RESID 156 (M): -1.176 0.324 -0.829 -2.002 -0.170 -0.504 RESID 157 (N): 0.681 0.425 -2.504 -3.118 0.869 -0.447 RESID 158 (N): 0.305 0.315 -2.504 -2.540 1.309 -0.853 RESID 159 (N): 2.426 0.210 -1.897 -2.910 0.306 0.709 RESID 160 (S): -1.776 0.261 -2.026 -2.475 0.741 0.854 RESID 161 (G): 4.162 0.070 -3.801 -2.789 0.466 -0.023 RESID 162 (E): 1.701 0.008 -0.179 -2.936 0.674 0.350 RESID 163 (L): 6.643 -0.463 1.262 2.720 -0.351 0.669 RESID 164 (D): -2.195 0.059 -0.413 0.700 ----- 0.505 RESID 165 (D): -0.312 0.045 -0.515 -0.379 -0.344 -0.285 RESID 166 (I): 2.577 0.027 0.081 0.688 1.479 0.156 DATA CS_STAT_INFO N RMS: 2.220 ppm Count: 195 Average Difference: -0.564 +/- 2.152 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 206 Average Difference: -0.015 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 194 Average Difference: 0.070 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 199 Average Difference: 0.268 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 177 Average Difference: -0.063 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 196 Average Difference: -0.081 +/- 0.493 ppm