For BMRB entry 25435: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.501 -1.886 RESID 2 (A): CA 51.931 51.931 51.604 0.327 RESID 2 (A): CB 19.336 19.336 21.254 -1.918 RESID 3 (D): N 119.221 119.221 120.651 -1.430 RESID 3 (D): C 176.000 176.000 174.818 1.182 RESID 3 (D): CA 54.671 54.671 54.074 0.597 RESID 3 (D): CB 41.168 41.168 43.230 -2.062 RESID 3 (D): H 8.604 8.604 8.401 0.203 RESID 4 (E): N 120.721 120.721 121.972 -1.251 RESID 4 (E): HA 4.141 4.141 4.725 -0.584 RESID 4 (E): C 176.725 176.725 174.706 2.019 RESID 4 (E): CA 57.192 57.192 56.571 0.621 RESID 4 (E): CB 30.124 30.124 30.334 -0.210 RESID 4 (E): H 8.524 8.524 8.671 -0.147 RESID 5 (A): N 123.768 123.768 127.014 -3.246 RESID 5 (A): HA 4.244 4.244 4.631 -0.387 RESID 5 (A): C 178.450 178.450 177.076 1.374 RESID 5 (A): CA 52.881 52.881 51.877 1.004 RESID 5 (A): CB 19.174 19.174 19.941 -0.767 RESID 5 (A): H 8.381 8.381 8.419 -0.038 RESID 6 (T): N 112.206 112.206 113.272 -1.066 RESID 6 (T): HA 4.186 4.186 4.548 -0.362 RESID 6 (T): C 174.868 174.868 173.827 1.041 RESID 6 (T): CA 62.343 62.343 63.019 -0.676 RESID 6 (T): CB 69.818 69.818 69.049 0.769 RESID 6 (T): H 7.993 7.993 8.557 -0.564 RESID 7 (D): N 121.490 121.490 118.972 2.518 RESID 7 (D): HA 4.480 4.480 4.762 -0.282 RESID 7 (D): C 176.571 176.571 174.258 2.313 RESID 7 (D): CA 54.839 54.839 54.077 0.762 RESID 7 (D): CB 41.138 41.138 42.016 -0.878 RESID 7 (D): H 8.213 8.213 7.782 0.431 RESID 8 (A): N 123.333 123.333 123.893 -0.560 RESID 8 (A): HA 4.162 4.162 4.474 -0.312 RESID 8 (A): C 178.131 178.131 176.748 1.383 RESID 8 (A): CA 53.132 53.132 52.284 0.848 RESID 8 (A): CB 19.049 19.049 19.958 -0.909 RESID 8 (A): H 8.070 8.070 8.432 -0.362 RESID 9 (A): N 120.874 120.874 123.231 -2.357 RESID 9 (A): HA 4.155 4.155 4.042 0.113 RESID 9 (A): C 178.241 178.241 176.428 1.813 RESID 9 (A): CA 52.936 52.936 53.074 -0.138 RESID 9 (A): CB 18.970 18.970 17.946 1.024 RESID 9 (A): H 8.037 8.037 8.407 -0.370 RESID 10 (R): N 118.211 118.211 118.929 -0.718 RESID 10 (R): HA 4.175 4.175 4.524 -0.349 RESID 10 (R): C 176.395 176.395 175.381 1.014 RESID 10 (R): CA 56.349 56.349 55.418 0.931 RESID 10 (R): CB 30.709 30.709 30.145 0.564 RESID 10 (R): H 7.934 7.934 8.520 -0.586 RESID 11 (N): N 118.115 118.115 119.192 -1.077 RESID 11 (N): HA 4.590 4.590 4.742 -0.152 RESID 11 (N): C 175.253 175.253 175.007 0.246 RESID 11 (N): CA 53.648 53.648 54.254 -0.606 RESID 11 (N): CB 38.964 38.964 38.654 0.311 RESID 11 (N): H 8.199 8.199 8.712 -0.513 RESID 12 (N): N 118.415 118.415 115.763 2.652 RESID 12 (N): HA 4.585 4.585 4.769 -0.184 RESID 12 (N): C 175.165 175.165 173.618 1.547 RESID 12 (N): CA 53.604 53.604 52.289 1.315 RESID 12 (N): CB 38.813 38.813 39.970 -1.157 RESID 12 (N): H 8.303 8.303 7.625 0.678 RESID 13 (D): N 119.625 119.625 119.185 0.440 RESID 13 (D): HA 4.481 4.481 4.645 -0.164 RESID 13 (D): C 177.044 177.044 176.991 0.053 RESID 13 (D): CA 54.761 54.761 54.617 0.144 RESID 13 (D): CB 41.221 41.221 41.245 -0.024 RESID 13 (D): H 8.192 8.192 8.266 -0.074 RESID 14 (G): N 108.182 108.182 106.131 2.051 RESID 14 (G): C 174.461 174.461 173.314 1.147 RESID 14 (G): CA 45.614 45.614 44.609 1.005 RESID 14 (G): H 8.268 8.268 8.435 -0.167 RESID 15 (A): N 122.474 122.474 122.301 0.173 RESID 15 (A): HA 4.128 4.128 4.116 0.012 RESID 15 (A): C 177.988 177.988 177.304 0.684 RESID 15 (A): CA 52.704 52.704 51.060 1.644 RESID 15 (A): CB 19.039 19.039 18.958 0.081 RESID 15 (A): H 7.961 7.961 7.832 0.129 RESID 16 (Y): N 118.223 118.223 125.530 -7.307 RESID 16 (Y): HA 4.315 4.315 3.879 0.436 RESID 16 (Y): C 176.132 176.132 176.127 0.005 RESID 16 (Y): CA 58.709 58.709 61.503 -2.794 RESID 16 (Y): CB 38.657 38.657 37.342 1.315 RESID 16 (Y): H 7.961 7.961 8.323 -0.362 RESID 17 (Y): N 119.362 119.362 115.948 3.414 RESID 17 (Y): HA 4.322 4.322 4.496 -0.174 RESID 17 (Y): C 175.747 175.747 176.639 -0.892 RESID 17 (Y): CA 58.323 58.323 59.309 -0.986 RESID 17 (Y): CB 38.615 38.615 38.295 0.320 RESID 17 (Y): H 7.750 7.750 7.944 -0.194 RESID 18 (L): N 121.587 121.587 119.939 1.648 RESID 18 (L): HA 4.121 4.121 4.182 -0.061 RESID 18 (L): C 177.395 177.395 177.592 -0.197 RESID 18 (L): CA 55.495 55.495 56.527 -1.032 RESID 18 (L): CB 42.395 42.395 42.052 0.343 RESID 18 (L): H 7.776 7.776 7.603 0.173 RESID 19 (Q): N 119.410 119.410 115.817 3.593 RESID 19 (Q): HA 4.178 4.178 3.985 0.193 RESID 19 (Q): C 176.571 176.571 175.817 0.754 RESID 19 (Q): CA 56.686 56.686 56.989 -0.302 RESID 19 (Q): CB 29.259 29.259 27.770 1.489 RESID 19 (Q): H 8.078 8.078 8.011 0.067 RESID 20 (T): N 112.828 112.828 113.161 -0.333 RESID 20 (T): HA 4.152 4.152 4.257 -0.105 RESID 20 (T): C 174.703 174.703 173.728 0.975 RESID 20 (T): CA 62.225 62.225 63.954 -1.729 RESID 20 (T): CB 69.588 69.588 69.602 -0.014 RESID 20 (T): H 7.897 7.897 7.743 0.154 RESID 21 (Q): N 120.484 120.484 116.710 3.774 RESID 21 (Q): HA 4.145 4.145 4.475 -0.330 RESID 21 (Q): C 175.747 175.747 174.506 1.241 RESID 21 (Q): CA 56.269 56.269 54.751 1.518 RESID 21 (Q): CB 28.945 28.945 26.841 2.103 RESID 21 (Q): H 8.112 8.112 8.092 0.020 RESID 22 (F): N 119.271 119.271 121.525 -2.254 RESID 22 (F): HA 4.661 4.661 4.326 0.335 RESID 22 (F): C 176.274 176.274 175.632 0.642 RESID 22 (F): CA 57.622 57.622 58.742 -1.120 RESID 22 (F): CB 39.955 39.955 39.394 0.561 RESID 22 (F): H 8.001 8.001 7.908 0.093 RESID 23 (T): N 114.028 114.028 109.384 4.644 RESID 23 (T): HA 4.184 4.184 3.621 0.563 RESID 23 (T): C 174.659 174.659 173.860 0.799 RESID 23 (T): CA 62.125 62.125 62.995 -0.870 RESID 23 (T): CB 69.587 69.587 67.047 2.540 RESID 23 (T): H 8.236 8.236 8.339 -0.103 RESID 24 (N): N 119.156 119.156 119.362 -0.206 RESID 24 (N): HA 4.595 4.595 4.406 0.189 RESID 24 (N): C 175.769 175.769 174.435 1.334 RESID 24 (N): CA 53.826 53.826 53.891 -0.065 RESID 24 (N): CB 38.564 38.564 38.601 -0.037 RESID 24 (N): H 8.284 8.284 7.958 0.326 RESID 25 (A): N 122.503 122.503 126.876 -4.373 RESID 25 (A): HA 3.974 3.974 4.545 -0.571 RESID 25 (A): C 178.549 178.549 177.608 0.941 RESID 25 (A): CA 54.516 54.516 52.712 1.804 RESID 25 (A): CB 18.887 18.887 20.706 -1.819 RESID 25 (A): H 8.131 8.131 8.297 -0.166 RESID 26 (D): N 116.807 116.807 119.737 -2.930 RESID 26 (D): HA 4.348 4.348 4.344 0.004 RESID 26 (D): C 178.736 178.736 177.398 1.338 RESID 26 (D): CA 56.785 56.785 57.143 -0.358 RESID 26 (D): CB 40.350 40.350 40.788 -0.438 RESID 26 (D): H 8.246 8.246 8.635 -0.389 RESID 27 (K): N 119.106 119.106 118.859 0.247 RESID 27 (K): HA 4.065 4.065 4.354 -0.289 RESID 27 (K): C 179.450 179.450 178.333 1.117 RESID 27 (K): CA 58.443 58.443 59.051 -0.608 RESID 27 (K): CB 32.115 32.115 31.895 0.220 RESID 27 (K): H 7.906 7.906 8.397 -0.491 RESID 28 (V): N 120.261 120.261 119.655 0.606 RESID 28 (V): HA 2.804 2.804 3.886 -1.082 RESID 28 (V): C 177.285 177.285 177.466 -0.181 RESID 28 (V): CA 65.637 65.637 66.003 -0.366 RESID 28 (V): CB 31.040 31.040 31.844 -0.804 RESID 28 (V): H 7.838 7.838 7.643 0.195 RESID 29 (N): N 117.992 117.992 118.291 -0.299 RESID 29 (N): HA 4.314 4.314 4.378 -0.064 RESID 29 (N): C 178.845 178.845 177.414 1.431 RESID 29 (N): CA 56.448 56.448 56.471 -0.023 RESID 29 (N): CB 37.787 37.787 38.466 -0.679 RESID 29 (N): H 8.139 8.139 8.261 -0.122 RESID 30 (E): N 121.014 121.014 121.123 -0.109 RESID 30 (E): HA 4.055 4.055 3.881 0.174 RESID 30 (E): C 178.175 178.175 178.527 -0.352 RESID 30 (E): CA 59.604 59.604 59.739 -0.135 RESID 30 (E): CB 29.761 29.761 29.465 0.296 RESID 30 (E): H 7.910 7.910 8.118 -0.208 RESID 31 (Y): N 121.437 121.437 120.485 0.952 RESID 31 (Y): HA 4.245 4.245 4.278 -0.033 RESID 31 (Y): C 178.867 178.867 178.320 0.547 RESID 31 (Y): CA 61.653 61.653 61.727 -0.074 RESID 31 (Y): CB 38.812 38.812 38.493 0.319 RESID 31 (Y): H 7.610 7.610 7.635 -0.025 RESID 32 (L): N 118.315 118.315 118.709 -0.394 RESID 32 (L): HA 3.659 3.659 3.851 -0.192 RESID 32 (L): C 180.153 180.153 178.662 1.491 RESID 32 (L): CA 57.725 57.725 57.527 0.198 RESID 32 (L): CB 41.548 41.548 41.610 -0.062 RESID 32 (L): H 8.579 8.579 8.288 0.291 RESID 33 (A): N 121.314 121.314 120.306 1.008 RESID 33 (A): HA 4.114 4.114 4.062 0.052 RESID 33 (A): C 181.548 181.548 180.184 1.364 RESID 33 (A): CA 55.039 55.039 54.719 0.320 RESID 33 (A): CB 17.734 17.734 18.277 -0.543 RESID 33 (A): H 7.953 7.953 8.220 -0.267 RESID 34 (Q): N 117.231 117.231 119.490 -2.259 RESID 34 (Q): HA 3.901 3.901 3.921 -0.020 RESID 34 (Q): C 177.615 177.615 177.605 0.010 RESID 34 (Q): CA 57.749 57.749 57.994 -0.245 RESID 34 (Q): CB 28.378 28.378 28.694 -0.316 RESID 34 (Q): H 8.070 8.070 8.209 -0.139 RESID 35 (H): N 111.918 111.918 115.256 -3.338 RESID 35 (H): HA 4.732 4.732 4.563 0.169 RESID 35 (H): C 173.934 173.934 175.052 -1.118 RESID 35 (H): CA 55.347 55.347 55.901 -0.554 RESID 35 (H): CB 28.086 28.086 29.558 -1.472 RESID 35 (H): H 7.256 7.256 8.003 -0.747 RESID 36 (D): N 121.473 121.473 121.323 0.150 RESID 36 (D): HA 4.121 4.121 4.429 -0.308 RESID 36 (D): C 177.164 177.164 177.932 -0.768 RESID 36 (D): CA 59.222 59.222 58.404 0.819 RESID 36 (D): CB 43.886 43.886 40.823 3.063 RESID 36 (D): H 7.094 7.094 7.742 -0.648 RESID 37 (G): N 103.875 103.875 107.200 -3.325 RESID 37 (G): C 177.395 177.395 175.964 1.431 RESID 37 (G): CA 47.485 47.485 47.030 0.455 RESID 37 (G): H 8.736 8.736 8.641 0.095 RESID 38 (E): N 122.558 122.558 121.971 0.587 RESID 38 (E): HA 4.074 4.074 4.089 -0.015 RESID 38 (E): C 179.417 179.417 178.730 0.687 RESID 38 (E): CA 59.354 59.354 58.738 0.616 RESID 38 (E): CB 29.799 29.799 29.467 0.332 RESID 38 (E): H 7.783 7.783 7.749 0.034 RESID 39 (I): N 121.413 121.413 120.532 0.881 RESID 39 (I): HA 3.246 3.246 3.541 -0.295 RESID 39 (I): C 178.417 178.417 178.029 0.388 RESID 39 (I): CA 65.046 65.046 65.432 -0.386 RESID 39 (I): CB 37.715 37.715 37.619 0.096 RESID 39 (I): H 8.047 8.047 8.613 -0.566 RESID 40 (R): N 117.064 117.064 120.470 -3.406 RESID 40 (R): HA 3.969 3.969 4.003 -0.034 RESID 40 (R): C 179.021 179.021 178.228 0.793 RESID 40 (R): CA 60.849 60.849 59.888 0.961 RESID 40 (R): CB 29.979 29.979 30.249 -0.270 RESID 40 (R): H 8.510 8.510 8.591 -0.081 RESID 41 (A): N 120.884 120.884 120.750 0.134 RESID 41 (A): HA 4.117 4.117 4.106 0.011 RESID 41 (A): C 180.823 180.823 179.835 0.988 RESID 41 (A): CA 55.068 55.068 55.011 0.057 RESID 41 (A): CB 18.045 18.045 18.054 -0.009 RESID 41 (A): H 7.915 7.915 8.037 -0.122 RESID 42 (E): N 118.623 118.623 119.752 -1.129 RESID 42 (E): HA 4.024 4.024 4.053 -0.029 RESID 42 (E): C 180.285 180.285 179.335 0.950 RESID 42 (E): CA 59.843 59.843 58.989 0.854 RESID 42 (E): CB 29.767 29.767 29.479 0.288 RESID 42 (E): H 7.933 7.933 8.560 -0.627 RESID 43 (A): N 122.509 122.509 121.819 0.690 RESID 43 (A): HA 3.763 3.763 4.085 -0.322 RESID 43 (A): C 178.357 178.357 179.873 -1.516 RESID 43 (A): CA 55.406 55.406 54.953 0.453 RESID 43 (A): CB 17.269 17.269 18.362 -1.093 RESID 43 (A): H 8.434 8.434 8.214 0.220 RESID 44 (A): N 114.523 114.523 119.361 -4.838 RESID 44 (A): HA 4.188 4.188 4.132 0.056 RESID 44 (A): C 177.416 177.416 177.983 -0.567 RESID 44 (A): CA 53.799 53.799 53.889 -0.090 RESID 44 (A): CB 18.670 18.670 18.795 -0.125 RESID 44 (A): H 7.932 7.932 8.048 -0.116 RESID 45 (A): N 115.713 115.713 118.799 -3.086 RESID 45 (A): HA 4.235 4.235 4.395 -0.160 RESID 45 (A): C 177.641 177.641 177.443 0.198 RESID 45 (A): CA 51.118 51.118 51.955 -0.837 RESID 45 (A): CB 19.204 19.204 19.006 0.198 RESID 45 (A): H 7.090 7.090 7.499 -0.409 RESID 46 (D): N 123.519 123.519 120.641 2.878 RESID 46 (D): HA 4.644 4.644 4.638 0.006 RESID 46 (D): C 175.984 175.984 176.501 -0.517 RESID 46 (D): CA 52.811 52.811 52.832 -0.021 RESID 46 (D): CB 43.436 43.436 41.225 2.211 RESID 46 (D): H 7.418 7.418 7.405 0.013 RESID 47 (P): HA 4.119 4.119 4.257 -0.138 RESID 47 (P): C 179.417 179.417 178.178 1.239 RESID 47 (P): CA 65.717 65.717 65.906 -0.189 RESID 47 (P): CB 32.289 32.289 31.948 0.341 RESID 48 (A): N 119.935 119.935 120.792 -0.857 RESID 48 (A): HA 4.208 4.208 4.184 0.024 RESID 48 (A): C 181.410 181.410 180.141 1.269 RESID 48 (A): CA 55.188 55.188 55.058 0.130 RESID 48 (A): CB 18.165 18.165 18.189 -0.024 RESID 48 (A): H 8.562 8.562 8.497 0.065 RESID 49 (V): N 121.702 121.702 119.198 2.504 RESID 49 (V): HA 3.459 3.459 3.821 -0.362 RESID 49 (V): C 177.604 177.604 178.247 -0.643 RESID 49 (V): CA 66.655 66.655 66.579 0.076 RESID 49 (V): CB 31.400 31.400 31.669 -0.269 RESID 49 (V): H 7.719 7.719 7.424 0.295 RESID 50 (V): N 120.070 120.070 118.053 2.017 RESID 50 (V): HA 3.598 3.598 3.696 -0.098 RESID 50 (V): C 180.131 180.131 177.767 2.364 RESID 50 (V): CA 66.686 66.686 66.687 -0.001 RESID 50 (V): CB 32.437 32.437 30.940 1.497 RESID 50 (V): H 8.386 8.386 8.519 -0.133 RESID 51 (A): N 120.237 120.237 122.286 -2.049 RESID 51 (A): HA 4.183 4.183 3.941 0.242 RESID 51 (A): C 180.713 180.713 179.258 1.455 RESID 51 (A): CA 55.171 55.171 55.268 -0.097 RESID 51 (A): CB 18.139 18.139 17.990 0.149 RESID 51 (A): H 7.875 7.875 8.152 -0.277 RESID 52 (A): N 121.575 121.575 121.354 0.221 RESID 52 (A): HA 4.192 4.192 4.047 0.145 RESID 52 (A): C 181.021 181.021 179.683 1.338 RESID 52 (A): CA 54.992 54.992 55.281 -0.289 RESID 52 (A): CB 18.272 18.272 18.225 0.047 RESID 52 (A): H 7.869 7.869 8.333 -0.464 RESID 53 (K): N 122.648 122.648 119.693 2.955 RESID 53 (K): HA 3.598 3.598 3.743 -0.145 RESID 53 (K): C 177.472 177.472 178.620 -1.148 RESID 53 (K): CA 57.958 57.958 58.886 -0.928 RESID 53 (K): CB 32.140 32.140 32.403 -0.263 RESID 53 (K): H 9.412 9.412 8.541 0.871 RESID 54 (A): N 120.764 120.764 120.596 0.168 RESID 54 (A): HA 4.112 4.112 4.109 0.003 RESID 54 (A): C 181.109 181.109 179.337 1.772 RESID 54 (A): CA 55.138 55.138 54.742 0.396 RESID 54 (A): CB 17.587 17.587 18.420 -0.833 RESID 54 (A): H 7.955 7.955 8.199 -0.244 RESID 55 (A): N 118.857 118.857 120.331 -1.474 RESID 55 (A): HA 4.028 4.028 4.188 -0.160 RESID 55 (A): C 179.977 179.977 179.901 0.076 RESID 55 (A): CA 54.770 54.770 54.243 0.527 RESID 55 (A): CB 17.872 17.872 18.776 -0.904 RESID 55 (A): H 7.454 7.454 7.785 -0.331 RESID 56 (L): N 119.374 119.374 119.815 -0.441 RESID 56 (L): HA 3.925 3.925 4.031 -0.106 RESID 56 (L): C 178.560 178.560 177.310 1.250 RESID 56 (L): CA 57.096 57.096 57.180 -0.084 RESID 56 (L): CB 42.435 42.435 41.868 0.567 RESID 56 (L): H 7.444 7.444 8.241 -0.797 RESID 57 (D): N 117.939 117.939 115.554 2.385 RESID 57 (D): HA 4.269 4.269 4.425 -0.156 RESID 57 (D): C 177.197 177.197 177.642 -0.445 RESID 57 (D): CA 56.512 56.512 55.742 0.770 RESID 57 (D): CB 40.248 40.248 41.269 -1.021 RESID 57 (D): H 8.571 8.571 7.968 0.603 RESID 58 (A): N 118.195 118.195 120.870 -2.675 RESID 58 (A): HA 4.289 4.289 4.519 -0.230 RESID 58 (A): C 177.791 177.791 178.142 -0.351 RESID 58 (A): CA 52.388 52.388 52.979 -0.591 RESID 58 (A): CB 19.512 19.512 20.062 -0.550 RESID 58 (A): H 7.130 7.130 7.599 -0.469 RESID 59 (V): N 116.828 116.828 117.271 -0.443 RESID 59 (V): HA 4.257 4.257 4.319 -0.062 RESID 59 (V): C 175.121 175.121 174.753 0.368 RESID 59 (V): CA 61.509 61.509 61.231 0.278 RESID 59 (V): CB 33.248 33.248 31.824 1.424 RESID 59 (V): H 7.439 7.439 7.430 0.009 RESID 60 (E): N 123.427 123.427 121.897 1.530 RESID 60 (E): HA 4.213 4.213 4.472 -0.259 RESID 60 (E): C 178.076 178.076 177.736 0.340 RESID 60 (E): CA 56.537 56.537 56.548 -0.011 RESID 60 (E): CB 30.744 30.744 30.951 -0.207 RESID 60 (E): H 8.357 8.357 8.092 0.265 RESID 61 (G): N 110.054 110.054 106.202 3.852 RESID 61 (G): C 175.055 175.055 174.330 0.725 RESID 61 (G): CA 46.225 46.225 45.137 1.088 RESID 61 (G): H 8.602 8.602 8.445 0.157 RESID 62 (G): N 108.000 108.000 106.950 1.050 RESID 62 (G): C 174.824 174.824 175.303 -0.479 RESID 62 (G): CA 45.087 45.087 44.579 0.508 RESID 62 (G): H 7.848 7.848 7.473 0.375 RESID 63 (S): N 114.523 114.523 117.996 -3.473 RESID 63 (S): HA 4.418 4.418 4.318 0.100 RESID 63 (S): C 176.780 176.780 174.828 1.952 RESID 63 (S): CA 58.663 58.663 58.650 0.013 RESID 63 (S): CB 64.310 64.310 62.543 1.767 RESID 63 (S): H 7.806 7.806 7.577 0.229 RESID 64 (H): HA 4.446 4.446 4.089 0.357 RESID 64 (H): C 175.604 175.604 176.683 -1.079 RESID 64 (H): CA 58.333 58.333 60.317 -1.984 RESID 64 (H): CB 28.833 28.833 28.599 0.234 RESID 65 (N): N 114.784 114.784 119.120 -4.336 RESID 65 (N): HA 4.789 4.789 4.492 0.297 RESID 65 (N): C 175.329 175.329 176.761 -1.432 RESID 65 (N): CA 53.019 53.019 55.199 -2.180 RESID 65 (N): CB 38.141 38.141 38.443 -0.302 RESID 65 (N): H 8.389 8.389 8.551 -0.162 RESID 66 (Y): N 120.287 120.287 122.108 -1.821 RESID 66 (Y): HA 3.748 3.748 4.364 -0.616 RESID 66 (Y): C 176.527 176.527 177.676 -1.149 RESID 66 (Y): CA 62.672 62.672 60.961 1.711 RESID 66 (Y): CB 38.904 38.904 38.100 0.804 RESID 66 (Y): H 7.662 7.662 8.069 -0.407 RESID 67 (G): N 103.685 103.685 104.621 -0.936 RESID 67 (G): C 177.252 177.252 175.961 1.291 RESID 67 (G): CA 47.363 47.363 46.868 0.495 RESID 67 (G): H 8.668 8.668 8.278 0.390 RESID 68 (E): N 121.489 121.489 122.643 -1.154 RESID 68 (E): HA 4.047 4.047 4.028 0.019 RESID 68 (E): C 179.516 179.516 178.919 0.597 RESID 68 (E): CA 59.342 59.342 59.245 0.097 RESID 68 (E): CB 29.630 29.630 29.378 0.252 RESID 68 (E): H 7.883 7.883 7.768 0.115 RESID 69 (V): N 119.841 119.841 117.650 2.191 RESID 69 (V): HA 3.759 3.759 3.762 -0.003 RESID 69 (V): C 179.768 179.768 178.100 1.668 RESID 69 (V): CA 65.695 65.695 66.212 -0.517 RESID 69 (V): CB 31.470 31.470 30.615 0.855 RESID 69 (V): H 7.784 7.784 8.268 -0.484 RESID 70 (K): N 123.640 123.640 121.073 2.567 RESID 70 (K): HA 3.869 3.869 3.934 -0.065 RESID 70 (K): C 178.263 178.263 178.315 -0.052 RESID 70 (K): CA 60.013 60.013 59.297 0.716 RESID 70 (K): CB 32.220 32.220 32.044 0.176 RESID 70 (K): H 8.674 8.674 8.220 0.454 RESID 71 (A): N 120.115 120.115 121.512 -1.397 RESID 71 (A): HA 4.108 4.108 3.939 0.169 RESID 71 (A): C 181.044 181.044 179.410 1.634 RESID 71 (A): CA 55.051 55.051 55.090 -0.039 RESID 71 (A): CB 17.915 17.915 18.244 -0.329 RESID 71 (A): H 7.993 7.993 7.924 0.069 RESID 72 (A): N 120.161 120.161 121.257 -1.096 RESID 72 (A): HA 4.127 4.127 4.042 0.085 RESID 72 (A): C 181.120 181.120 179.046 2.074 RESID 72 (A): CA 54.873 54.873 54.985 -0.112 RESID 72 (A): CB 17.974 17.974 18.193 -0.219 RESID 72 (A): H 7.849 7.849 8.524 -0.675 RESID 73 (Y): N 120.300 120.300 120.025 0.275 RESID 73 (Y): HA 4.152 4.152 4.099 0.053 RESID 73 (Y): C 176.011 176.011 177.930 -1.919 RESID 73 (Y): CA 61.419 61.419 61.654 -0.235 RESID 73 (Y): CB 37.911 37.911 38.425 -0.514 RESID 73 (Y): H 7.766 7.766 8.274 -0.508 RESID 74 (E): N 118.837 118.837 118.470 0.367 RESID 74 (E): HA 3.505 3.505 3.756 -0.251 RESID 74 (E): C 179.329 179.329 178.905 0.424 RESID 74 (E): CA 59.521 59.521 59.431 0.090 RESID 74 (E): CB 28.934 28.934 29.484 -0.550 RESID 74 (E): H 8.403 8.403 8.277 0.126 RESID 75 (A): N 119.568 119.568 123.164 -3.596 RESID 75 (A): HA 4.102 4.102 3.937 0.165 RESID 75 (A): C 180.230 180.230 179.291 0.939 RESID 75 (A): CA 55.079 55.079 55.328 -0.249 RESID 75 (A): CB 17.973 17.973 18.257 -0.284 RESID 75 (A): H 8.164 8.164 8.155 0.009 RESID 76 (A): N 120.251 120.251 121.462 -1.211 RESID 76 (A): HA 4.019 4.019 4.072 -0.053 RESID 76 (A): C 180.922 180.922 179.244 1.678 RESID 76 (A): CA 55.079 55.079 54.857 0.222 RESID 76 (A): CB 17.210 17.210 18.307 -1.097 RESID 76 (A): H 7.789 7.789 8.460 -0.671 RESID 77 (F): N 119.554 119.554 119.725 -0.171 RESID 77 (F): HA 3.708 3.708 3.962 -0.254 RESID 77 (F): C 176.659 176.659 176.638 0.021 RESID 77 (F): CA 62.432 62.432 62.000 0.432 RESID 77 (F): CB 38.440 38.440 39.063 -0.624 RESID 77 (F): H 8.973 8.973 8.417 0.556 RESID 78 (N): N 117.251 117.251 117.151 0.100 RESID 78 (N): HA 4.269 4.269 4.284 -0.015 RESID 78 (N): C 177.890 177.890 177.604 0.286 RESID 78 (N): CA 56.710 56.710 56.066 0.644 RESID 78 (N): CB 38.200 38.200 38.030 0.170 RESID 78 (N): H 8.570 8.570 8.486 0.084 RESID 79 (N): N 116.886 116.886 119.879 -2.993 RESID 79 (N): HA 4.403 4.403 4.352 0.051 RESID 79 (N): C 177.944 177.944 177.131 0.813 RESID 79 (N): CA 56.388 56.388 56.516 -0.128 RESID 79 (N): CB 38.474 38.474 38.550 -0.076 RESID 79 (N): H 8.024 8.024 8.346 -0.322 RESID 80 (A): N 122.968 122.968 122.994 -0.026 RESID 80 (A): HA 4.150 4.150 3.983 0.167 RESID 80 (A): C 179.021 179.021 179.384 -0.363 RESID 80 (A): CA 55.167 55.167 55.061 0.106 RESID 80 (A): CB 19.622 19.622 18.371 1.251 RESID 80 (A): H 7.822 7.822 8.179 -0.357 RESID 81 (F): N 118.985 118.985 119.004 -0.019 RESID 81 (F): HA 3.524 3.524 4.000 -0.476 RESID 81 (F): C 176.967 176.967 177.526 -0.559 RESID 81 (F): CA 61.517 61.517 61.275 0.242 RESID 81 (F): CB 39.290 39.290 38.803 0.487 RESID 81 (F): H 9.153 9.153 8.532 0.621 RESID 82 (N): N 115.838 115.838 117.388 -1.550 RESID 82 (N): HA 4.117 4.117 4.167 -0.050 RESID 82 (N): C 177.549 177.549 177.118 0.431 RESID 82 (N): CA 56.567 56.567 56.678 -0.111 RESID 82 (N): CB 38.339 38.339 38.545 -0.206 RESID 82 (N): H 8.107 8.107 8.293 -0.186 RESID 83 (A): N 121.943 121.943 123.874 -1.931 RESID 83 (A): HA 4.124 4.124 3.939 0.185 RESID 83 (A): C 181.340 181.340 179.209 2.131 RESID 83 (A): CA 55.554 55.554 55.276 0.279 RESID 83 (A): CB 18.162 18.162 18.466 -0.304 RESID 83 (A): H 7.657 7.657 7.995 -0.338 RESID 84 (V): N 120.288 120.288 118.962 1.326 RESID 84 (V): HA 3.581 3.581 3.630 -0.049 RESID 84 (V): C 178.747 178.747 178.173 0.574 RESID 84 (V): CA 66.871 66.871 66.470 0.401 RESID 84 (V): CB 31.289 31.289 30.828 0.461 RESID 84 (V): H 8.543 8.543 8.412 0.131 RESID 85 (R): N 120.392 120.392 119.284 1.108 RESID 85 (R): HA 3.524 3.524 3.845 -0.321 RESID 85 (R): C 178.340 178.340 178.128 0.212 RESID 85 (R): CA 60.834 60.834 59.500 1.334 RESID 85 (R): CB 29.877 29.877 29.213 0.664 RESID 85 (R): H 8.720 8.720 8.363 0.357 RESID 86 (N): N 115.109 115.109 118.954 -3.845 RESID 86 (N): HA 4.349 4.349 4.348 0.001 RESID 86 (N): C 177.923 177.923 177.029 0.894 RESID 86 (N): CA 56.539 56.539 56.552 -0.013 RESID 86 (N): CB 38.013 38.013 38.592 -0.579 RESID 86 (N): H 7.892 7.892 8.377 -0.485 RESID 87 (K): N 120.739 120.739 120.689 0.050 RESID 87 (K): HA 4.061 4.061 3.867 0.194 RESID 87 (K): C 179.724 179.724 178.888 0.836 RESID 87 (K): CA 59.869 59.869 59.591 0.278 RESID 87 (K): CB 31.714 31.714 32.256 -0.542 RESID 87 (K): H 7.687 7.687 8.294 -0.607 RESID 88 (Y): N 120.461 120.461 118.664 1.797 RESID 88 (Y): HA 3.998 3.998 3.941 0.057 RESID 88 (Y): C 178.911 178.911 178.169 0.742 RESID 88 (Y): CA 62.794 62.794 62.019 0.775 RESID 88 (Y): CB 38.270 38.270 38.281 -0.011 RESID 88 (Y): H 8.418 8.418 8.238 0.180 RESID 89 (V): N 120.906 120.906 119.001 1.905 RESID 89 (V): HA 3.460 3.460 3.349 0.111 RESID 89 (V): C 178.153 178.153 177.946 0.207 RESID 89 (V): CA 67.787 67.787 67.070 0.717 RESID 89 (V): CB 31.781 31.781 31.357 0.424 RESID 89 (V): H 8.651 8.651 8.125 0.526 RESID 90 (Q): N 117.370 117.370 118.795 -1.425 RESID 90 (Q): HA 3.946 3.946 3.846 0.100 RESID 90 (Q): C 179.230 179.230 178.583 0.647 RESID 90 (Q): CA 59.095 59.095 59.679 -0.584 RESID 90 (Q): CB 28.013 28.013 28.581 -0.568 RESID 90 (Q): H 7.920 7.920 8.635 -0.715 RESID 91 (R): N 119.216 119.216 119.740 -0.524 RESID 91 (R): HA 3.935 3.935 3.907 0.028 RESID 91 (R): C 178.845 178.845 178.796 0.049 RESID 91 (R): CA 59.041 59.041 59.495 -0.454 RESID 91 (R): CB 30.174 30.174 30.061 0.113 RESID 91 (R): H 7.842 7.842 8.298 -0.456 RESID 92 (F): N 120.877 120.877 119.607 1.270 RESID 92 (F): HA 3.672 3.672 4.109 -0.437 RESID 92 (F): C 177.890 177.890 177.918 -0.028 RESID 92 (F): CA 61.095 61.095 60.380 0.715 RESID 92 (F): CB 38.939 38.939 38.725 0.214 RESID 92 (F): H 8.154 8.154 8.350 -0.196 RESID 93 (Q): N 116.618 116.618 118.727 -2.109 RESID 93 (Q): HA 3.816 3.816 3.801 0.015 RESID 93 (Q): C 177.769 177.769 178.695 -0.926 RESID 93 (Q): CA 57.915 57.915 58.412 -0.497 RESID 93 (Q): CB 28.344 28.344 27.964 0.380 RESID 93 (Q): H 8.371 8.371 8.740 -0.369 RESID 94 (A): N 119.167 119.167 122.492 -3.325 RESID 94 (A): HA 4.081 4.081 4.102 -0.021 RESID 94 (A): C 179.065 179.065 177.604 1.461 RESID 94 (A): CA 53.947 53.947 54.219 -0.272 RESID 94 (A): CB 18.723 18.723 18.696 0.027 RESID 94 (A): H 7.665 7.665 8.019 -0.354 RESID 95 (T): N 109.028 109.028 109.890 -0.862 RESID 95 (T): HA 4.022 4.022 4.447 -0.425 RESID 95 (T): C 175.022 175.022 173.931 1.091 RESID 95 (T): CA 63.130 63.130 61.665 1.465 RESID 95 (T): CB 69.716 69.716 69.498 0.218 RESID 95 (T): H 7.414 7.414 7.704 -0.290 RESID 96 (Y): N 120.700 120.700 119.096 1.604 RESID 96 (Y): HA 4.173 4.173 4.581 -0.408 RESID 96 (Y): C 175.758 175.758 175.527 0.231 RESID 96 (Y): CA 58.662 58.662 57.834 0.828 RESID 96 (Y): CB 38.425 38.425 39.908 -1.483 RESID 96 (Y): H 7.593 7.593 7.515 0.078 RESID 97 (N): N 118.895 118.895 119.716 -0.821 RESID 97 (N): HA 4.495 4.495 4.393 0.102 RESID 97 (N): C 174.879 174.879 175.063 -0.184 RESID 97 (N): CA 53.038 53.038 56.708 -3.670 RESID 97 (N): CB 38.883 38.883 38.899 -0.016 RESID 97 (N): H 7.880 7.880 8.153 -0.273 RESID 98 (N): N 118.142 118.142 114.405 3.737 RESID 98 (N): HA 4.517 4.517 4.634 -0.117 RESID 98 (N): C 175.242 175.242 173.853 1.389 RESID 98 (N): CA 53.241 53.241 53.601 -0.360 RESID 98 (N): CB 38.891 38.891 38.810 0.081 RESID 98 (N): H 8.049 8.049 8.208 -0.159 RESID 99 (A): N 123.158 123.158 120.134 3.024 RESID 99 (A): HA 4.221 4.221 3.925 0.296 RESID 99 (A): C 178.318 178.318 177.658 0.660 RESID 99 (A): CA 53.033 53.033 53.075 -0.042 RESID 99 (A): CB 19.190 19.190 17.003 2.187 RESID 99 (A): H 8.074 8.074 8.195 -0.121 RESID 100 (T): N 111.603 111.603 114.333 -2.730 RESID 100 (T): HA 4.185 4.185 4.135 0.050 RESID 100 (T): C 175.165 175.165 175.625 -0.460 RESID 100 (T): CA 62.241 62.241 65.523 -3.282 RESID 100 (T): CB 69.704 69.704 68.861 0.843 RESID 100 (T): H 7.962 7.962 8.579 -0.617 RESID 101 (E): N 121.750 121.750 118.421 3.329 RESID 101 (E): HA 4.189 4.189 4.466 -0.277 RESID 101 (E): C 176.802 176.802 175.677 1.125 RESID 101 (E): CA 56.896 56.896 56.413 0.483 RESID 101 (E): CB 30.091 30.091 30.132 -0.041 RESID 101 (E): H 8.222 8.222 8.051 0.171 RESID 102 (Q): N 119.603 119.603 119.950 -0.347 RESID 102 (Q): HA 4.151 4.151 4.422 -0.271 RESID 102 (Q): C 176.318 176.318 174.733 1.585 RESID 102 (Q): CA 56.038 56.038 55.344 0.694 RESID 102 (Q): CB 29.479 29.479 29.545 -0.066 RESID 102 (Q): H 8.223 8.223 8.055 0.168 RESID 103 (E): N 120.937 120.937 121.044 -0.107 RESID 103 (E): HA 4.139 4.139 4.237 -0.098 RESID 103 (E): C 177.252 177.252 177.606 -0.354 RESID 103 (E): CA 57.052 57.052 56.445 0.607 RESID 103 (E): CB 30.312 30.312 29.866 0.446 RESID 103 (E): H 8.300 8.300 8.346 -0.046 RESID 104 (G): N 108.984 108.984 112.372 -3.388 RESID 104 (G): C 174.319 174.319 173.632 0.687 RESID 104 (G): CA 45.491 45.491 45.753 -0.262 RESID 104 (G): H 8.362 8.362 8.746 -0.384 RESID 105 (K): N 119.978 119.978 119.480 0.498 RESID 105 (K): HA 4.265 4.265 3.502 0.763 RESID 105 (K): C 176.714 176.714 175.050 1.664 RESID 105 (K): CA 56.271 56.271 56.678 -0.407 RESID 105 (K): CB 33.275 33.275 31.865 1.410 RESID 105 (K): H 7.994 7.994 8.016 -0.022 RESID 106 (T): N 114.432 114.432 111.594 2.838 RESID 106 (T): HA 4.205 4.205 4.336 -0.131 RESID 106 (T): C 174.055 174.055 173.240 0.815 RESID 106 (T): CA 61.841 61.841 61.108 0.733 RESID 106 (T): CB 69.768 69.768 69.160 0.608 RESID 106 (T): H 8.030 8.030 6.765 1.265 RESID 107 (Y): N 122.272 122.272 117.642 4.630 RESID 107 (Y): HA 4.506 4.506 5.102 -0.596 RESID 107 (Y): C 175.340 175.340 174.270 1.070 RESID 107 (Y): CA 57.651 57.651 56.781 0.870 RESID 107 (Y): CB 39.115 39.115 38.661 0.454 RESID 107 (Y): H 8.157 8.157 7.384 0.773 RESID 108 (I): N 123.219 123.219 121.296 1.923 RESID 108 (I): HA 3.988 3.988 4.415 -0.427 RESID 108 (I): C 175.857 175.857 175.731 0.126 RESID 108 (I): CA 60.583 60.583 60.335 0.248 RESID 108 (I): CB 39.016 39.016 41.101 -2.085 RESID 108 (I): H 8.039 8.039 7.600 0.439 RESID 109 (Q): N 124.364 124.364 124.110 0.254 RESID 109 (Q): HA 4.105 4.105 4.363 -0.258 RESID 109 (Q): C 176.494 176.494 175.571 0.923 RESID 109 (Q): CA 56.295 56.295 56.321 -0.026 RESID 109 (Q): CB 29.114 29.114 29.728 -0.614 RESID 109 (Q): H 8.351 8.351 8.440 -0.089 RESID 110 (G): N 110.412 110.412 107.515 2.897 RESID 110 (G): C 173.945 173.945 173.563 0.382 RESID 110 (G): CA 45.280 45.280 45.316 -0.036 RESID 110 (G): H 8.393 8.393 8.668 -0.275 RESID 111 (E): N 119.844 119.844 119.572 0.272 RESID 111 (E): HA 4.364 4.364 4.013 0.351 RESID 111 (E): C 176.835 176.835 174.893 1.942 RESID 111 (E): CA 56.102 56.102 57.396 -1.294 RESID 111 (E): CB 31.042 31.042 28.003 3.039 RESID 111 (E): H 8.048 8.048 8.249 -0.201 RESID 112 (T): N 115.918 115.918 109.823 6.095 RESID 112 (T): HA 4.542 4.542 4.709 -0.167 RESID 112 (T): C 173.604 173.604 173.699 -0.095 RESID 112 (T): CA 59.839 59.839 58.904 0.935 RESID 112 (T): CB 68.958 68.958 70.190 -1.232 RESID 112 (T): H 8.316 8.316 8.058 0.258 RESID 113 (P): HA 4.245 4.245 4.319 -0.074 RESID 113 (P): C 178.355 178.355 178.816 -0.461 RESID 113 (P): CA 64.445 64.445 65.232 -0.787 RESID 113 (P): CB 31.900 31.900 31.860 0.039 RESID 114 (E): N 117.729 117.729 117.846 -0.117 RESID 114 (E): HA 4.044 4.044 4.024 0.020 RESID 114 (E): C 178.505 178.505 178.785 -0.280 RESID 114 (E): CA 58.862 58.862 59.267 -0.405 RESID 114 (E): CB 29.464 29.464 28.812 0.652 RESID 114 (E): H 8.486 8.486 8.727 -0.241 RESID 115 (Q): N 120.000 120.000 118.962 1.038 RESID 115 (Q): HA 4.073 4.073 3.940 0.133 RESID 115 (Q): C 177.747 177.747 178.006 -0.259 RESID 115 (Q): CA 57.373 57.373 59.225 -1.852 RESID 115 (Q): CB 28.959 28.959 28.410 0.549 RESID 115 (Q): H 7.950 7.950 7.752 0.198 RESID 116 (A): N 123.137 123.137 121.976 1.161 RESID 116 (A): HA 4.054 4.054 4.004 0.050 RESID 116 (A): C 179.219 179.219 179.666 -0.447 RESID 116 (A): CA 54.150 54.150 55.143 -0.993 RESID 116 (A): CB 18.688 18.688 18.241 0.447 RESID 116 (A): H 8.308 8.308 7.744 0.564 RESID 117 (N): N 115.870 115.870 116.769 -0.899 RESID 117 (N): HA 4.493 4.493 4.390 0.103 RESID 117 (N): C 176.252 176.252 177.334 -1.082 RESID 117 (N): CA 54.662 54.662 56.517 -1.855 RESID 117 (N): CB 38.772 38.772 38.348 0.424 RESID 117 (N): H 8.216 8.216 7.659 0.557 RESID 118 (A): N 121.741 121.741 122.627 -0.886 RESID 118 (A): HA 4.086 4.086 4.168 -0.082 RESID 118 (A): C 179.153 179.153 179.584 -0.431 RESID 118 (A): CA 54.154 54.154 54.538 -0.384 RESID 118 (A): CB 18.741 18.741 18.845 -0.104 RESID 118 (A): H 7.852 7.852 8.193 -0.341 RESID 119 (R): N 117.528 117.528 117.576 -0.048 RESID 119 (R): HA 4.014 4.014 4.076 -0.062 RESID 119 (R): C 177.593 177.593 178.141 -0.548 RESID 119 (R): CA 58.086 58.086 58.285 -0.199 RESID 119 (R): CB 30.387 30.387 29.642 0.745 RESID 119 (R): H 7.897 7.897 8.234 -0.337 RESID 120 (Y): N 119.079 119.079 119.859 -0.780 RESID 120 (Y): HA 4.347 4.347 4.314 0.033 RESID 120 (Y): C 176.549 176.549 175.981 0.568 RESID 120 (Y): CA 59.157 59.157 58.901 0.256 RESID 120 (Y): CB 38.425 38.425 38.927 -0.502 RESID 120 (Y): H 7.861 7.861 7.492 0.369 RESID 121 (L): N 120.192 120.192 120.907 -0.715 RESID 121 (L): HA 4.036 4.036 4.133 -0.097 RESID 121 (L): C 178.076 178.076 176.172 1.904 RESID 121 (L): CA 55.859 55.859 55.205 0.654 RESID 121 (L): CB 42.330 42.330 40.433 1.897 RESID 121 (L): H 7.906 7.906 7.541 0.365 RESID 122 (K): N 119.592 119.592 123.985 -4.393 RESID 122 (K): HA 4.107 4.107 4.461 -0.354 RESID 122 (K): C 177.076 177.076 175.502 1.574 RESID 122 (K): CA 57.162 57.162 55.221 1.941 RESID 122 (K): CB 32.829 32.829 32.576 0.253 RESID 122 (K): H 7.837 7.837 7.736 0.101 RESID 123 (R): N 120.579 120.579 123.657 -3.078 RESID 123 (R): HA 4.205 4.205 4.500 -0.295 RESID 123 (R): C 177.000 177.000 175.337 1.663 RESID 123 (R): CA 56.805 56.805 56.020 0.785 RESID 123 (R): CB 30.714 30.714 29.188 1.526 RESID 123 (R): H 7.963 7.963 8.434 -0.471 RESID 124 (V): N 119.201 119.201 123.858 -4.657 RESID 124 (V): HA 3.972 3.972 4.320 -0.348 RESID 124 (V): C 177.109 177.109 175.791 1.318 RESID 124 (V): CA 62.807 62.807 61.345 1.462 RESID 124 (V): CB 32.573 32.573 33.218 -0.645 RESID 124 (V): H 8.021 8.021 8.433 -0.412 RESID 125 (G): N 110.920 110.920 110.162 0.758 RESID 125 (G): C 174.121 174.121 173.717 0.404 RESID 125 (G): CA 45.477 45.477 45.043 0.434 RESID 125 (G): H 8.232 8.232 8.063 0.169 RESID 126 (A): N 122.742 122.742 124.349 -1.607 RESID 126 (A): HA 4.200 4.200 4.429 -0.229 RESID 126 (A): C 177.835 177.835 176.830 1.005 RESID 126 (A): CA 52.604 52.604 51.899 0.705 RESID 126 (A): CB 19.365 19.365 19.224 0.141 RESID 126 (A): H 7.975 7.975 8.299 -0.324 RESID 127 (A): N 121.841 121.841 122.649 -0.808 RESID 127 (A): HA 4.167 4.167 3.983 0.184 RESID 127 (A): C 177.747 177.747 177.204 0.543 RESID 127 (A): CA 52.630 52.630 52.534 0.096 RESID 127 (A): CB 19.223 19.223 17.821 1.402 RESID 127 (A): H 8.167 8.167 8.585 -0.418 RESID 128 (N): N 116.418 116.418 117.863 -1.445 RESID 128 (N): HA 4.583 4.583 4.484 0.099 RESID 128 (N): C 175.131 175.131 174.820 0.311 RESID 128 (N): CA 53.322 53.322 54.935 -1.613 RESID 128 (N): CB 38.847 38.847 39.183 -0.336 RESID 128 (N): H 8.215 8.215 8.725 -0.510 RESID 129 (N): N 118.026 118.026 113.994 4.032 RESID 129 (N): HA 4.567 4.567 4.718 -0.151 RESID 129 (N): C 175.155 175.155 173.625 1.530 RESID 129 (N): CA 53.480 53.480 52.957 0.523 RESID 129 (N): CB 38.787 38.787 36.974 1.813 RESID 129 (N): H 8.224 8.224 8.143 0.081 RESID 130 (Q): N 119.026 119.026 120.665 -1.639 RESID 130 (Q): HA 4.185 4.185 4.472 -0.287 RESID 130 (Q): C 175.568 175.568 175.236 0.332 RESID 130 (Q): CA 56.182 56.182 55.539 0.643 RESID 130 (Q): CB 29.460 29.460 31.608 -2.148 RESID 130 (Q): H 8.218 8.218 8.311 -0.093 RESID 131 (N): N 119.416 119.416 119.534 -0.118 RESID 131 (N): HA 4.878 4.878 4.681 0.197 RESID 131 (N): C 173.421 173.421 173.551 -0.130 RESID 131 (N): CA 51.273 51.273 53.170 -1.897 RESID 131 (N): CB 38.907 38.907 37.775 1.133 RESID 131 (N): H 8.350 8.350 8.637 -0.287 RESID 132 (P): HA 4.307 4.307 4.676 -0.369 RESID 132 (P): C 176.890 176.890 175.831 1.059 RESID 132 (P): CA 63.235 63.235 62.856 0.379 RESID 132 (P): CB 32.138 32.138 32.788 -0.651 RESID 133 (A): N 122.558 122.558 121.756 0.802 RESID 133 (A): HA 4.202 4.202 4.372 -0.170 RESID 133 (A): C 177.747 177.747 175.795 1.952 RESID 133 (A): CA 52.465 52.465 52.102 0.363 RESID 133 (A): CB 19.155 19.155 19.830 -0.675 RESID 133 (A): H 8.187 8.187 8.044 0.143 RESID 134 (A): N 122.193 122.193 125.135 -2.942 RESID 134 (A): HA 4.163 4.163 4.505 -0.342 RESID 134 (A): C 177.953 177.953 176.842 1.111 RESID 134 (A): CA 52.725 52.725 52.367 0.358 RESID 134 (A): CB 19.312 19.312 19.717 -0.405 RESID 134 (A): H 8.038 8.038 8.386 -0.348 RESID 135 (E): N 118.884 118.884 120.295 -1.411 RESID 135 (E): HA 4.136 4.136 4.530 -0.395 RESID 135 (E): C 176.274 176.274 175.002 1.272 RESID 135 (E): CA 56.686 56.686 56.556 0.130 RESID 135 (E): CB 30.476 30.476 30.157 0.319 RESID 135 (E): H 8.231 8.231 8.211 0.020 RESID 136 (D): N 120.916 120.916 122.027 -1.111 RESID 136 (D): HA 4.480 4.480 4.711 -0.231 RESID 136 (D): C 176.615 176.615 176.041 0.574 RESID 136 (D): CA 54.701 54.701 53.508 1.193 RESID 136 (D): CB 41.317 41.317 42.402 -1.085 RESID 136 (D): H 8.258 8.258 8.227 0.031 RESID 137 (K): N 121.719 121.719 119.673 2.046 RESID 137 (K): HA 4.210 4.210 4.215 -0.005 RESID 137 (K): C 177.483 177.483 178.072 -0.589 RESID 137 (K): CA 56.745 56.745 56.562 0.183 RESID 137 (K): CB 32.522 32.522 32.696 -0.174 RESID 137 (K): H 8.284 8.284 8.434 -0.150 RESID 138 (G): N 108.480 108.480 107.062 1.418 RESID 138 (G): C 174.154 174.154 174.599 -0.445 RESID 138 (G): CA 45.663 45.663 46.148 -0.485 RESID 138 (G): H 8.377 8.377 8.241 0.136 RESID 139 (A): N 122.732 122.732 122.120 0.612 RESID 139 (A): HA 4.300 4.300 4.567 -0.267 RESID 139 (A): C 178.164 178.164 177.602 0.562 RESID 139 (A): CA 52.793 52.793 51.754 1.039 RESID 139 (A): CB 19.354 19.354 20.005 -0.651 RESID 139 (A): H 8.006 8.006 7.809 0.198 RESID 140 (T): N 112.414 112.414 113.653 -1.239 RESID 140 (T): HA 4.285 4.285 3.895 0.390 RESID 140 (T): C 174.670 174.670 174.140 0.530 RESID 140 (T): CA 61.672 61.672 64.531 -2.859 RESID 140 (T): CB 69.764 69.764 68.320 1.444 RESID 140 (T): H 8.091 8.091 8.013 0.078 RESID 141 (T): N 118.127 118.127 117.879 0.248 RESID 141 (T): HA 4.538 4.538 4.744 -0.206 RESID 141 (T): C 172.989 172.989 172.391 0.598 RESID 141 (T): CA 59.935 59.935 60.262 -0.327 RESID 141 (T): CB 69.680 69.680 69.855 -0.175 RESID 141 (T): H 8.135 8.135 8.011 0.124 RESID 142 (P): HA 4.305 4.305 4.524 -0.219 RESID 142 (P): C 177.098 177.098 176.974 0.124 RESID 142 (P): CA 63.549 63.549 62.712 0.837 RESID 142 (P): CB 32.102 32.102 31.450 0.653 RESID 143 (A): N 123.195 123.195 130.162 -6.967 RESID 143 (A): HA 4.205 4.205 4.315 -0.110 RESID 143 (A): C 178.307 178.307 177.191 1.116 RESID 143 (A): CA 52.886 52.886 51.586 1.300 RESID 143 (A): CB 19.282 19.282 17.837 1.445 RESID 143 (A): H 8.327 8.327 8.580 -0.253 RESID 144 (S): N 114.303 114.303 115.624 -1.321 RESID 144 (S): HA 4.324 4.324 4.317 0.007 RESID 144 (S): C 175.231 175.231 174.226 1.005 RESID 144 (S): CA 58.478 58.478 58.835 -0.357 RESID 144 (S): CB 63.893 63.893 62.623 1.270 RESID 144 (S): H 8.192 8.192 7.824 0.368 RESID 145 (K): N 122.586 122.586 127.190 -4.604 RESID 145 (K): HA 4.175 4.175 4.477 -0.302 RESID 145 (K): C 177.331 177.331 174.321 3.010 RESID 145 (K): CA 57.218 57.218 57.091 0.127 RESID 145 (K): CB 32.760 32.760 33.109 -0.349 RESID 145 (K): H 8.343 8.343 8.182 0.161 RESID 146 (E): N 120.369 120.369 118.953 1.416 RESID 146 (E): HA 4.140 4.140 4.633 -0.493 RESID 146 (E): C 177.356 177.356 175.052 2.304 RESID 146 (E): CA 56.956 56.956 55.656 1.300 RESID 146 (E): CB 29.880 29.880 31.435 -1.555 RESID 146 (E): H 8.267 8.267 8.137 0.130 RESID 147 (E): N 120.931 120.931 120.939 -0.008 RESID 147 (E): HA 4.119 4.119 4.770 -0.651 RESID 147 (E): C 177.176 177.176 175.102 2.074 RESID 147 (E): CA 57.401 57.401 55.544 1.857 RESID 147 (E): CB 30.145 30.145 31.322 -1.177 RESID 147 (E): H 8.237 8.237 8.764 -0.527 RESID 148 (A): N 123.637 123.637 124.110 -0.473 RESID 148 (A): HA 4.163 4.163 4.184 -0.021 RESID 148 (A): C 178.562 178.562 176.366 2.196 RESID 148 (A): CA 53.382 53.382 52.804 0.578 RESID 148 (A): CB 18.897 18.897 18.767 0.129 RESID 148 (A): H 8.167 8.167 8.376 -0.209 RESID 149 (K): N 118.968 118.968 116.365 2.603 RESID 149 (K): HA 4.147 4.147 4.161 -0.014 RESID 149 (K): C 177.645 177.645 175.383 2.262 RESID 149 (K): CA 57.162 57.162 57.292 -0.130 RESID 149 (K): CB 32.812 32.812 31.527 1.285 RESID 149 (K): H 8.048 8.048 7.591 0.457 RESID 150 (K): N 121.244 121.244 121.021 0.223 RESID 150 (K): HA 4.147 4.147 4.514 -0.367 RESID 150 (K): C 177.582 177.582 175.446 2.136 RESID 150 (K): CA 57.401 57.401 55.334 2.067 RESID 150 (K): CB 32.994 32.994 34.247 -1.253 RESID 150 (K): H 8.131 8.131 8.193 -0.062 RESID 151 (S): N 115.843 115.843 114.495 1.348 RESID 151 (S): HA 4.311 4.311 4.428 -0.117 RESID 151 (S): C 175.417 175.417 174.015 1.402 RESID 151 (S): CA 59.247 59.247 59.229 0.018 RESID 151 (S): CB 63.593 63.593 63.826 -0.233 RESID 151 (S): H 8.229 8.229 8.978 -0.749 RESID 152 (E): N 122.338 122.338 120.833 1.505 RESID 152 (E): HA 4.144 4.144 4.011 0.133 RESID 152 (E): C 177.135 177.135 175.267 1.868 RESID 152 (E): CA 57.430 57.430 56.779 0.651 RESID 152 (E): CB 30.208 30.208 29.718 0.490 RESID 152 (E): H 8.312 8.312 8.254 0.058 RESID 153 (A): N 123.058 123.058 121.417 1.641 RESID 153 (A): HA 4.130 4.130 4.077 0.053 RESID 153 (A): C 178.426 178.426 175.630 2.796 RESID 153 (A): CA 53.321 53.321 52.730 0.591 RESID 153 (A): CB 18.996 18.996 18.875 0.121 RESID 153 (A): H 8.092 8.092 8.120 -0.028 RESID 154 (A): N 121.307 121.307 122.083 -0.776 RESID 154 (A): HA 4.150 4.150 4.418 -0.268 RESID 154 (A): C 178.483 178.483 176.299 2.184 RESID 154 (A): CA 53.174 53.174 51.528 1.647 RESID 154 (A): CB 19.013 19.013 20.469 -1.456 RESID 154 (A): H 8.013 8.013 8.171 -0.158 RESID 155 (A): N 121.517 121.517 124.950 -3.433 RESID 155 (A): HA 4.150 4.150 4.302 -0.152 RESID 155 (A): C 178.670 178.670 176.970 1.700 RESID 155 (A): CA 53.136 53.136 53.038 0.098 RESID 155 (A): CB 19.055 19.055 19.004 0.051 RESID 155 (A): H 7.986 7.986 8.439 -0.453 RESID 156 (K): N 118.967 118.967 123.534 -4.567 RESID 156 (K): HA 4.123 4.123 4.282 -0.159 RESID 156 (K): C 177.120 177.120 177.737 -0.617 RESID 156 (K): CA 57.118 57.118 56.637 0.481 RESID 156 (K): CB 32.901 32.901 33.668 -0.767 RESID 156 (K): H 8.054 8.054 8.645 -0.591 RESID 157 (N): N 117.758 117.758 116.535 1.223 RESID 157 (N): HA 4.500 4.500 4.360 0.140 RESID 157 (N): C 175.326 175.326 174.731 0.595 RESID 157 (N): CA 54.458 54.458 54.904 -0.446 RESID 157 (N): CB 38.994 38.994 38.155 0.839 RESID 157 (N): H 8.207 8.207 8.687 -0.480 RESID 158 (A): N 123.238 123.238 121.670 1.568 RESID 158 (A): HA 4.194 4.194 4.508 -0.314 RESID 158 (A): C 178.494 178.494 176.857 1.637 RESID 158 (A): CA 53.028 53.028 51.718 1.310 RESID 158 (A): CB 19.069 19.069 20.412 -1.343 RESID 158 (A): H 8.066 8.066 8.121 -0.055 RESID 159 (G): N 106.816 106.816 107.587 -0.771 RESID 159 (G): C 174.529 174.529 174.285 0.244 RESID 159 (G): CA 45.508 45.508 45.054 0.454 RESID 159 (G): H 8.262 8.262 8.110 0.152 RESID 160 (K): N 119.667 119.667 118.021 1.646 RESID 160 (K): HA 4.204 4.204 4.720 -0.516 RESID 160 (K): C 176.769 176.769 176.694 0.075 RESID 160 (K): CA 56.333 56.333 57.279 -0.946 RESID 160 (K): CB 33.206 33.206 33.852 -0.646 RESID 160 (K): H 7.972 7.972 8.762 -0.790 RESID 161 (A): N 124.164 124.164 122.679 1.485 RESID 161 (A): HA 4.204 4.204 4.735 -0.531 RESID 161 (A): C 177.692 177.692 175.726 1.966 RESID 161 (A): CA 52.607 52.607 51.562 1.045 RESID 161 (A): CB 19.264 19.264 19.960 -0.696 RESID 161 (A): H 8.220 8.220 7.813 0.407 RESID 162 (A): N 122.558 122.558 121.998 0.560 RESID 162 (A): HA 4.196 4.196 4.897 -0.701 RESID 162 (A): C 178.479 178.479 176.094 2.385 RESID 162 (A): CA 52.814 52.814 51.942 0.872 RESID 162 (A): CB 19.324 19.324 20.334 -1.010 RESID 162 (A): H 8.145 8.145 8.448 -0.303 RESID 163 (G): N 107.088 107.088 108.169 -1.081 RESID 163 (G): C 174.176 174.176 173.038 1.138 RESID 163 (G): CA 45.398 45.398 45.099 0.299 RESID 163 (G): H 8.221 8.221 9.461 -1.240 RESID 164 (K): N 119.914 119.914 118.620 1.294 RESID 164 (K): HA 4.208 4.208 5.194 -0.986 RESID 164 (K): C 176.285 176.285 175.983 0.302 RESID 164 (K): CA 56.210 56.210 55.852 0.358 RESID 164 (K): CB 33.330 33.330 34.646 -1.316 RESID 164 (K): H 7.985 7.985 9.461 -1.476 RESID 165 (A): N 124.487 124.487 123.453 1.034 RESID 165 (A): HA 4.207 4.207 5.038 -0.831 RESID 165 (A): C 177.450 177.450 175.551 1.899 RESID 165 (A): CA 52.085 52.085 51.049 1.036 RESID 165 (A): CB 19.379 19.379 21.015 -1.636 RESID 165 (A): H 8.195 8.195 8.571 -0.376 RESID 166 (L): N 122.587 122.587 122.408 0.179 RESID 166 (L): HA 4.490 4.490 4.651 -0.161 RESID 166 (L): C 175.557 175.557 174.368 1.189 RESID 166 (L): CA 52.863 52.863 53.561 -0.698 RESID 166 (L): CB 41.637 41.637 42.651 -1.014 RESID 166 (L): H 8.171 8.171 8.733 -0.562 RESID 167 (P): HA 4.329 4.329 4.788 -0.459 RESID 167 (P): C 177.120 177.120 175.317 1.803 RESID 167 (P): CA 62.975 62.975 63.165 -0.190 RESID 167 (P): CB 32.288 32.288 33.035 -0.747 RESID 168 (K): N 121.028 121.028 119.472 1.556 RESID 168 (K): HA 4.232 4.232 4.894 -0.662 RESID 168 (K): C 177.186 177.186 174.913 2.273 RESID 168 (K): CA 56.533 56.533 55.350 1.183 RESID 168 (K): CB 33.177 33.177 35.198 -2.021 RESID 168 (K): H 8.407 8.407 8.755 -0.348 RESID 169 (T): N 114.199 114.199 113.924 0.275 RESID 169 (T): HA 4.302 4.302 4.503 -0.201 RESID 169 (T): C 174.626 174.626 173.446 1.180 RESID 169 (T): CA 61.484 61.484 61.404 0.080 RESID 169 (T): CB 69.446 69.446 69.733 -0.287 RESID 169 (T): H 8.066 8.066 8.268 -0.202 RESID 170 (S): N 117.128 117.128 118.955 -1.827 RESID 170 (S): HA 4.670 4.670 4.759 -0.089 RESID 170 (S): C 174.275 174.275 173.460 0.815 RESID 170 (S): CA 58.323 58.323 58.328 -0.005 RESID 170 (S): CB 63.519 63.519 63.472 0.047 RESID 170 (S): H 8.252 8.252 8.616 -0.364 RESID 171 (A): N 125.482 125.482 125.688 -0.206 RESID 171 (A): HA 4.238 4.238 4.487 -0.249 RESID 171 (A): C 177.683 177.683 177.613 0.070 RESID 171 (A): CA 52.580 52.580 52.179 0.401 RESID 171 (A): CB 19.397 19.397 19.602 -0.205 RESID 171 (A): H 8.256 8.256 8.441 -0.185 RESID 172 (V): N 118.703 118.703 120.088 -1.385 RESID 172 (V): HA 3.906 3.906 4.114 -0.208 RESID 172 (V): C 176.077 176.077 175.391 0.686 RESID 172 (V): CA 62.194 62.194 62.799 -0.605 RESID 172 (V): CB 32.858 32.858 32.524 0.334 RESID 172 (V): H 7.944 7.944 7.596 0.348 RESID 173 (K): N 124.438 124.438 127.681 -3.243 RESID 173 (K): C 176.175 176.175 175.542 0.633 RESID 173 (K): CA 57.432 57.432 55.200 2.232 RESID 173 (K): CB 29.838 29.838 32.000 -2.162 RESID 173 (K): H 8.225 8.225 8.460 -0.235 N HA C CA CB H RESID 3 (D): -1.430 ----- 1.182 0.597 -2.062 0.203 RESID 4 (E): -1.251 -0.584 2.019 0.621 -0.210 -0.147 RESID 5 (A): -3.246 -0.387 1.374 1.004 -0.767 -0.038 RESID 6 (T): -1.066 -0.362 1.041 -0.676 0.769 -0.564 RESID 7 (D): 2.518 -0.282 2.313 0.762 -0.878 0.431 RESID 8 (A): -0.560 -0.312 1.383 0.848 -0.909 -0.362 RESID 9 (A): -2.357 0.113 1.813 -0.138 1.024 -0.370 RESID 10 (R): -0.718 -0.349 1.014 0.931 0.564 -0.586 RESID 11 (N): -1.077 -0.152 0.246 -0.606 0.311 -0.513 RESID 12 (N): 2.652 -0.184 1.547 1.315 -1.157 0.678 RESID 13 (D): 0.440 -0.164 0.053 0.144 -0.024 -0.074 RESID 14 (G): 2.051 ----- 1.147 1.005 ----- -0.167 RESID 15 (A): 0.173 0.012 0.684 1.644 0.081 0.129 RESID 16 (Y): -7.307 0.436 0.005 -2.794 1.315 -0.362 RESID 17 (Y): 3.414 -0.174 -0.892 -0.986 0.320 -0.194 RESID 18 (L): 1.648 -0.061 -0.197 -1.032 0.343 0.173 RESID 19 (Q): 3.593 0.193 0.754 -0.302 1.489 0.067 RESID 20 (T): -0.333 -0.105 0.975 -1.729 -0.014 0.154 RESID 21 (Q): 3.774 -0.330 1.241 1.518 2.103 0.020 RESID 22 (F): -2.254 0.335 0.642 -1.120 0.561 0.093 RESID 23 (T): 4.644 0.563 0.799 -0.870 2.540 -0.103 RESID 24 (N): -0.206 0.189 1.334 -0.065 -0.037 0.326 RESID 25 (A): -4.373 -0.571 0.941 1.804 -1.819 -0.166 RESID 26 (D): -2.930 0.004 1.338 -0.358 -0.438 -0.389 RESID 27 (K): 0.247 -0.289 1.117 -0.608 0.220 -0.491 RESID 28 (V): 0.606 -1.082 -0.181 -0.366 -0.804 0.195 RESID 29 (N): -0.299 -0.064 1.431 -0.023 -0.679 -0.122 RESID 30 (E): -0.109 0.174 -0.352 -0.135 0.296 -0.208 RESID 31 (Y): 0.952 -0.033 0.547 -0.074 0.319 -0.025 RESID 32 (L): -0.394 -0.192 1.491 0.198 -0.062 0.291 RESID 33 (A): 1.008 0.052 1.364 0.320 -0.543 -0.267 RESID 34 (Q): -2.259 -0.020 0.010 -0.245 -0.316 -0.139 RESID 35 (H): -3.338 0.169 -1.118 -0.554 -1.472 -0.747 RESID 36 (D): 0.150 -0.308 -0.768 0.819 3.063 -0.648 RESID 37 (G): -3.325 ----- 1.431 0.455 ----- 0.095 RESID 38 (E): 0.587 -0.015 0.687 0.616 0.332 0.034 RESID 39 (I): 0.881 -0.295 0.388 -0.386 0.096 -0.566 RESID 40 (R): -3.406 -0.034 0.793 0.961 -0.270 -0.081 RESID 41 (A): 0.134 0.011 0.988 0.057 -0.009 -0.122 RESID 42 (E): -1.129 -0.029 0.950 0.854 0.288 -0.627 RESID 43 (A): 0.690 -0.322 -1.516 0.453 -1.093 0.220 RESID 44 (A): -4.838 0.056 -0.567 -0.090 -0.125 -0.116 RESID 45 (A): -3.086 -0.160 0.198 -0.837 0.198 -0.409 RESID 46 (D): 2.878 0.006 -0.517 -0.021 2.211 0.013 RESID 47 (P): ----- -0.138 1.239 -0.189 0.341 ----- RESID 48 (A): -0.857 0.024 1.269 0.130 -0.024 0.065 RESID 49 (V): 2.504 -0.362 -0.643 0.076 -0.269 0.295 RESID 50 (V): 2.017 -0.098 2.364 -0.001 1.497 -0.133 RESID 51 (A): -2.049 0.242 1.455 -0.097 0.149 -0.277 RESID 52 (A): 0.221 0.145 1.338 -0.289 0.047 -0.464 RESID 53 (K): 2.955 -0.145 -1.148 -0.928 -0.263 0.871 RESID 54 (A): 0.168 0.003 1.772 0.396 -0.833 -0.244 RESID 55 (A): -1.474 -0.160 0.076 0.527 -0.904 -0.331 RESID 56 (L): -0.441 -0.106 1.250 -0.084 0.567 -0.797 RESID 57 (D): 2.385 -0.156 -0.445 0.770 -1.021 0.603 RESID 58 (A): -2.675 -0.230 -0.351 -0.591 -0.550 -0.469 RESID 59 (V): -0.443 -0.062 0.368 0.278 1.424 0.009 RESID 60 (E): 1.530 -0.259 0.340 -0.011 -0.207 0.265 RESID 61 (G): 3.852 ----- 0.725 1.088 ----- 0.157 RESID 62 (G): 1.050 ----- -0.479 0.508 ----- 0.375 RESID 63 (S): -3.473 0.100 1.952 0.013 1.767 0.229 RESID 64 (H): ----- 0.357 -1.079 -1.984 0.234 ----- RESID 65 (N): -4.336 0.297 -1.432 -2.180 -0.302 -0.162 RESID 66 (Y): -1.821 -0.616 -1.149 1.711 0.804 -0.407 RESID 67 (G): -0.936 ----- 1.291 0.495 ----- 0.390 RESID 68 (E): -1.154 0.019 0.597 0.097 0.252 0.115 RESID 69 (V): 2.191 -0.003 1.668 -0.517 0.855 -0.484 RESID 70 (K): 2.567 -0.065 -0.052 0.716 0.176 0.454 RESID 71 (A): -1.397 0.169 1.634 -0.039 -0.329 0.069 RESID 72 (A): -1.096 0.085 2.074 -0.112 -0.219 -0.675 RESID 73 (Y): 0.275 0.053 -1.919 -0.235 -0.514 -0.508 RESID 74 (E): 0.367 -0.251 0.424 0.090 -0.550 0.126 RESID 75 (A): -3.596 0.165 0.939 -0.249 -0.284 0.009 RESID 76 (A): -1.211 -0.053 1.678 0.222 -1.097 -0.671 RESID 77 (F): -0.171 -0.254 0.021 0.432 -0.624 0.556 RESID 78 (N): 0.100 -0.015 0.286 0.644 0.170 0.084 RESID 79 (N): -2.993 0.051 0.813 -0.128 -0.076 -0.322 RESID 80 (A): -0.026 0.167 -0.363 0.106 1.251 -0.357 RESID 81 (F): -0.019 -0.476 -0.559 0.242 0.487 0.621 RESID 82 (N): -1.550 -0.050 0.431 -0.111 -0.206 -0.186 RESID 83 (A): -1.931 0.185 2.131 0.279 -0.304 -0.338 RESID 84 (V): 1.326 -0.049 0.574 0.401 0.461 0.131 RESID 85 (R): 1.108 -0.321 0.212 1.334 0.664 0.357 RESID 86 (N): -3.845 0.001 0.894 -0.013 -0.579 -0.485 RESID 87 (K): 0.050 0.194 0.836 0.278 -0.542 -0.607 RESID 88 (Y): 1.797 0.057 0.742 0.775 -0.011 0.180 RESID 89 (V): 1.905 0.111 0.207 0.717 0.424 0.526 RESID 90 (Q): -1.425 0.100 0.647 -0.584 -0.568 -0.715 RESID 91 (R): -0.524 0.028 0.049 -0.454 0.113 -0.456 RESID 92 (F): 1.270 -0.437 -0.028 0.715 0.214 -0.196 RESID 93 (Q): -2.109 0.015 -0.926 -0.497 0.380 -0.369 RESID 94 (A): -3.325 -0.021 1.461 -0.272 0.027 -0.354 RESID 95 (T): -0.862 -0.425 1.091 1.465 0.218 -0.290 RESID 96 (Y): 1.604 -0.408 0.231 0.828 -1.483 0.078 RESID 97 (N): -0.821 0.102 -0.184 -3.670 -0.016 -0.273 RESID 98 (N): 3.737 -0.117 1.389 -0.360 0.081 -0.159 RESID 99 (A): 3.024 0.296 0.660 -0.042 2.187 -0.121 RESID 100 (T): -2.730 0.050 -0.460 -3.282 0.843 -0.617 RESID 101 (E): 3.329 -0.277 1.125 0.483 -0.041 0.171 RESID 102 (Q): -0.347 -0.271 1.585 0.694 -0.066 0.168 RESID 103 (E): -0.107 -0.098 -0.354 0.607 0.446 -0.046 RESID 104 (G): -3.388 ----- 0.687 -0.262 ----- -0.384 RESID 105 (K): 0.498 0.763 1.664 -0.407 1.410 -0.022 RESID 106 (T): 2.838 -0.131 0.815 0.733 0.608 1.265 RESID 107 (Y): 4.630 -0.596 1.070 0.870 0.454 0.773 RESID 108 (I): 1.923 -0.427 0.126 0.248 -2.085 0.439 RESID 109 (Q): 0.254 -0.258 0.923 -0.026 -0.614 -0.089 RESID 110 (G): 2.897 ----- 0.382 -0.036 ----- -0.275 RESID 111 (E): 0.272 0.351 1.942 -1.294 3.039 -0.201 RESID 112 (T): 6.095 -0.167 -0.095 0.935 -1.232 0.258 RESID 113 (P): ----- -0.074 -0.461 -0.787 0.039 ----- RESID 114 (E): -0.117 0.020 -0.280 -0.405 0.652 -0.241 RESID 115 (Q): 1.038 0.133 -0.259 -1.852 0.549 0.198 RESID 116 (A): 1.161 0.050 -0.447 -0.993 0.447 0.564 RESID 117 (N): -0.899 0.103 -1.082 -1.855 0.424 0.557 RESID 118 (A): -0.886 -0.082 -0.431 -0.384 -0.104 -0.341 RESID 119 (R): -0.048 -0.062 -0.548 -0.199 0.745 -0.337 RESID 120 (Y): -0.780 0.033 0.568 0.256 -0.502 0.369 RESID 121 (L): -0.715 -0.097 1.904 0.654 1.897 0.365 RESID 122 (K): -4.393 -0.354 1.574 1.941 0.253 0.101 RESID 123 (R): -3.078 -0.295 1.663 0.785 1.526 -0.471 RESID 124 (V): -4.657 -0.348 1.318 1.462 -0.645 -0.412 RESID 125 (G): 0.758 ----- 0.404 0.434 ----- 0.169 RESID 126 (A): -1.607 -0.229 1.005 0.705 0.141 -0.324 RESID 127 (A): -0.808 0.184 0.543 0.096 1.402 -0.418 RESID 128 (N): -1.445 0.099 0.311 -1.613 -0.336 -0.510 RESID 129 (N): 4.032 -0.151 1.530 0.523 1.813 0.081 RESID 130 (Q): -1.639 -0.287 0.332 0.643 -2.148 -0.093 RESID 131 (N): -0.118 0.197 -0.130 -1.897 1.133 -0.287 RESID 132 (P): ----- -0.369 1.059 0.379 -0.651 ----- RESID 133 (A): 0.802 -0.170 1.952 0.363 -0.675 0.143 RESID 134 (A): -2.942 -0.342 1.111 0.358 -0.405 -0.348 RESID 135 (E): -1.411 -0.395 1.272 0.130 0.319 0.020 RESID 136 (D): -1.111 -0.231 0.574 1.193 -1.085 0.031 RESID 137 (K): 2.046 -0.005 -0.589 0.183 -0.174 -0.150 RESID 138 (G): 1.418 ----- -0.445 -0.485 ----- 0.136 RESID 139 (A): 0.612 -0.267 0.562 1.039 -0.651 0.198 RESID 140 (T): -1.239 0.390 0.530 -2.859 1.444 0.078 RESID 141 (T): 0.248 -0.206 0.598 -0.327 -0.175 0.124 RESID 142 (P): ----- -0.219 0.124 0.837 0.653 ----- RESID 143 (A): -6.967 -0.110 1.116 1.300 1.445 -0.253 RESID 144 (S): -1.321 0.007 1.005 -0.357 1.270 0.368 RESID 145 (K): -4.604 -0.302 3.010 0.127 -0.349 0.161 RESID 146 (E): 1.416 -0.493 2.304 1.300 -1.555 0.130 RESID 147 (E): -0.008 -0.651 2.074 1.857 -1.177 -0.527 RESID 148 (A): -0.473 -0.021 2.196 0.578 0.129 -0.209 RESID 149 (K): 2.603 -0.014 2.262 -0.130 1.285 0.457 RESID 150 (K): 0.223 -0.367 2.136 2.067 -1.253 -0.062 RESID 151 (S): 1.348 -0.117 1.402 0.018 -0.233 -0.749 RESID 152 (E): 1.505 0.133 1.868 0.651 0.490 0.058 RESID 153 (A): 1.641 0.053 2.796 0.591 0.121 -0.028 RESID 154 (A): -0.776 -0.268 2.184 1.647 -1.456 -0.158 RESID 155 (A): -3.433 -0.152 1.700 0.098 0.051 -0.453 RESID 156 (K): -4.567 -0.159 -0.617 0.481 -0.767 -0.591 RESID 157 (N): 1.223 0.140 0.595 -0.446 0.839 -0.480 RESID 158 (A): 1.568 -0.314 1.637 1.310 -1.343 -0.055 RESID 159 (G): -0.771 ----- 0.244 0.454 ----- 0.152 RESID 160 (K): 1.646 -0.516 0.075 -0.946 -0.646 -0.790 RESID 161 (A): 1.485 -0.531 1.966 1.045 -0.696 0.407 RESID 162 (A): 0.560 -0.701 2.385 0.872 -1.010 -0.303 RESID 163 (G): -1.081 ----- 1.138 0.299 ----- -1.240 RESID 164 (K): 1.294 -0.986 0.302 0.358 -1.316 -1.476 RESID 165 (A): 1.034 -0.831 1.899 1.036 -1.636 -0.376 RESID 166 (L): 0.179 -0.161 1.189 -0.698 -1.014 -0.562 RESID 167 (P): ----- -0.459 1.803 -0.190 -0.747 ----- RESID 168 (K): 1.556 -0.662 2.273 1.183 -2.021 -0.348 RESID 169 (T): 0.275 -0.201 1.180 0.080 -0.287 -0.202 RESID 170 (S): -1.827 -0.089 0.815 -0.005 0.047 -0.364 RESID 171 (A): -0.206 -0.249 0.070 0.401 -0.205 -0.185 RESID 172 (V): -1.385 -0.208 0.686 -0.605 0.334 0.348 RESID 173 (K): -3.243 ----- 0.633 2.232 -2.162 -0.235 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 165 Average Difference: 0.227 +/- 2.263 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 180 Average Difference: 0.097 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 172 Average Difference: -0.707 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 172 Average Difference: -0.111 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 161 Average Difference: -0.004 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 165 Average Difference: 0.101 +/- 0.390 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.424 -1.809 RESID 2 (A): CA 51.931 51.931 51.790 0.141 RESID 2 (A): CB 19.336 19.336 17.907 1.429 RESID 3 (D): N 119.221 119.221 118.136 1.085 RESID 3 (D): C 176.000 176.000 173.800 2.200 RESID 3 (D): CA 54.671 54.671 54.005 0.666 RESID 3 (D): CB 41.168 41.168 43.643 -2.475 RESID 3 (D): H 8.604 8.604 7.748 0.856 RESID 4 (E): N 120.721 120.721 119.421 1.300 RESID 4 (E): HA 4.141 4.141 4.571 -0.430 RESID 4 (E): C 176.725 176.725 174.401 2.324 RESID 4 (E): CA 57.192 57.192 55.517 1.675 RESID 4 (E): CB 30.124 30.124 32.093 -1.969 RESID 4 (E): H 8.524 8.524 8.397 0.127 RESID 5 (A): N 123.768 123.768 126.421 -2.653 RESID 5 (A): HA 4.244 4.244 4.627 -0.383 RESID 5 (A): C 178.450 178.450 177.393 1.057 RESID 5 (A): CA 52.881 52.881 52.594 0.287 RESID 5 (A): CB 19.174 19.174 20.391 -1.217 RESID 5 (A): H 8.381 8.381 8.736 -0.355 RESID 6 (T): N 112.206 112.206 115.526 -3.320 RESID 6 (T): HA 4.186 4.186 4.223 -0.037 RESID 6 (T): C 174.868 174.868 174.319 0.549 RESID 6 (T): CA 62.343 62.343 61.332 1.011 RESID 6 (T): CB 69.818 69.818 68.207 1.611 RESID 6 (T): H 7.993 7.993 7.942 0.051 RESID 7 (D): N 121.490 121.490 125.369 -3.879 RESID 7 (D): HA 4.480 4.480 4.558 -0.078 RESID 7 (D): C 176.571 176.571 175.746 0.825 RESID 7 (D): CA 54.839 54.839 54.074 0.765 RESID 7 (D): CB 41.138 41.138 41.138 -0.000 RESID 7 (D): H 8.213 8.213 8.207 0.006 RESID 8 (A): N 123.333 123.333 127.783 -4.450 RESID 8 (A): HA 4.162 4.162 4.389 -0.227 RESID 8 (A): C 178.131 178.131 176.359 1.772 RESID 8 (A): CA 53.132 53.132 52.374 0.758 RESID 8 (A): CB 19.049 19.049 19.791 -0.743 RESID 8 (A): H 8.070 8.070 8.734 -0.664 RESID 9 (A): N 120.874 120.874 121.041 -0.167 RESID 9 (A): HA 4.155 4.155 4.182 -0.027 RESID 9 (A): C 178.241 178.241 176.232 2.009 RESID 9 (A): CA 52.936 52.936 52.416 0.520 RESID 9 (A): CB 18.970 18.970 18.618 0.352 RESID 9 (A): H 8.037 8.037 7.885 0.152 RESID 10 (R): N 118.211 118.211 120.217 -2.006 RESID 10 (R): HA 4.175 4.175 4.396 -0.221 RESID 10 (R): C 176.395 176.395 175.449 0.946 RESID 10 (R): CA 56.349 56.349 56.279 0.070 RESID 10 (R): CB 30.709 30.709 30.291 0.418 RESID 10 (R): H 7.934 7.934 8.480 -0.546 RESID 11 (N): N 118.115 118.115 120.960 -2.845 RESID 11 (N): HA 4.590 4.590 4.696 -0.106 RESID 11 (N): C 175.253 175.253 174.891 0.362 RESID 11 (N): CA 53.648 53.648 53.108 0.540 RESID 11 (N): CB 38.964 38.964 37.633 1.331 RESID 11 (N): H 8.199 8.199 8.485 -0.285 RESID 12 (N): N 118.415 118.415 121.199 -2.784 RESID 12 (N): HA 4.585 4.585 4.805 -0.220 RESID 12 (N): C 175.165 175.165 173.449 1.716 RESID 12 (N): CA 53.604 53.604 52.468 1.136 RESID 12 (N): CB 38.813 38.813 40.391 -1.578 RESID 12 (N): H 8.303 8.303 8.047 0.256 RESID 13 (D): N 119.625 119.625 119.280 0.345 RESID 13 (D): HA 4.481 4.481 4.648 -0.167 RESID 13 (D): C 177.044 177.044 175.998 1.046 RESID 13 (D): CA 54.761 54.761 54.675 0.086 RESID 13 (D): CB 41.221 41.221 40.980 0.241 RESID 13 (D): H 8.192 8.192 8.528 -0.336 RESID 14 (G): N 108.182 108.182 109.146 -0.964 RESID 14 (G): C 174.461 174.461 173.279 1.182 RESID 14 (G): CA 45.614 45.614 45.072 0.542 RESID 14 (G): H 8.268 8.268 8.353 -0.085 RESID 15 (A): N 122.474 122.474 123.687 -1.213 RESID 15 (A): HA 4.128 4.128 4.427 -0.299 RESID 15 (A): C 177.988 177.988 177.163 0.825 RESID 15 (A): CA 52.704 52.704 50.940 1.764 RESID 15 (A): CB 19.039 19.039 19.198 -0.159 RESID 15 (A): H 7.961 7.961 7.870 0.091 RESID 16 (Y): N 118.223 118.223 123.906 -5.683 RESID 16 (Y): HA 4.315 4.315 4.152 0.163 RESID 16 (Y): C 176.132 176.132 176.308 -0.176 RESID 16 (Y): CA 58.709 58.709 61.331 -2.622 RESID 16 (Y): CB 38.657 38.657 38.340 0.317 RESID 16 (Y): H 7.961 7.961 8.631 -0.670 RESID 17 (Y): N 119.362 119.362 114.619 4.743 RESID 17 (Y): HA 4.322 4.322 4.492 -0.170 RESID 17 (Y): C 175.747 175.747 176.579 -0.832 RESID 17 (Y): CA 58.323 58.323 59.035 -0.712 RESID 17 (Y): CB 38.615 38.615 39.797 -1.182 RESID 17 (Y): H 7.750 7.750 7.993 -0.243 RESID 18 (L): N 121.587 121.587 118.694 2.893 RESID 18 (L): HA 4.121 4.121 4.461 -0.340 RESID 18 (L): C 177.395 177.395 177.804 -0.409 RESID 18 (L): CA 55.495 55.495 55.435 0.060 RESID 18 (L): CB 42.395 42.395 41.389 1.006 RESID 18 (L): H 7.776 7.776 8.199 -0.423 RESID 19 (Q): N 119.410 119.410 115.844 3.566 RESID 19 (Q): HA 4.178 4.178 4.087 0.091 RESID 19 (Q): C 176.571 176.571 175.634 0.937 RESID 19 (Q): CA 56.686 56.686 57.352 -0.666 RESID 19 (Q): CB 29.259 29.259 28.427 0.832 RESID 19 (Q): H 8.078 8.078 7.885 0.193 RESID 20 (T): N 112.828 112.828 110.540 2.288 RESID 20 (T): HA 4.152 4.152 4.322 -0.170 RESID 20 (T): C 174.703 174.703 173.065 1.638 RESID 20 (T): CA 62.225 62.225 63.228 -1.003 RESID 20 (T): CB 69.588 69.588 69.053 0.535 RESID 20 (T): H 7.897 7.897 7.824 0.073 RESID 21 (Q): N 120.484 120.484 117.673 2.811 RESID 21 (Q): HA 4.145 4.145 4.494 -0.348 RESID 21 (Q): C 175.747 175.747 175.286 0.461 RESID 21 (Q): CA 56.269 56.269 54.944 1.325 RESID 21 (Q): CB 28.945 28.945 28.034 0.911 RESID 21 (Q): H 8.112 8.112 8.352 -0.240 RESID 22 (F): N 119.271 119.271 122.792 -3.521 RESID 22 (F): HA 4.661 4.661 4.345 0.316 RESID 22 (F): C 176.274 176.274 176.663 -0.389 RESID 22 (F): CA 57.622 57.622 60.216 -2.594 RESID 22 (F): CB 39.955 39.955 39.956 -0.001 RESID 22 (F): H 8.001 8.001 8.002 -0.001 RESID 23 (T): N 114.028 114.028 115.840 -1.812 RESID 23 (T): HA 4.184 4.184 3.573 0.611 RESID 23 (T): C 174.659 174.659 174.851 -0.192 RESID 23 (T): CA 62.125 62.125 63.034 -0.909 RESID 23 (T): CB 69.587 69.587 68.760 0.827 RESID 23 (T): H 8.236 8.236 7.119 1.117 RESID 24 (N): N 119.156 119.156 120.136 -0.980 RESID 24 (N): HA 4.595 4.595 4.614 -0.019 RESID 24 (N): C 175.769 175.769 175.258 0.511 RESID 24 (N): CA 53.826 53.826 52.419 1.407 RESID 24 (N): CB 38.564 38.564 37.919 0.645 RESID 24 (N): H 8.284 8.284 8.581 -0.297 RESID 25 (A): N 122.503 122.503 122.234 0.269 RESID 25 (A): HA 3.974 3.974 4.232 -0.258 RESID 25 (A): C 178.549 178.549 178.600 -0.051 RESID 25 (A): CA 54.516 54.516 54.008 0.508 RESID 25 (A): CB 18.887 18.887 18.996 -0.109 RESID 25 (A): H 8.131 8.131 7.563 0.568 RESID 26 (D): N 116.807 116.807 119.040 -2.233 RESID 26 (D): HA 4.348 4.348 4.354 -0.006 RESID 26 (D): C 178.736 178.736 177.669 1.067 RESID 26 (D): CA 56.785 56.785 57.429 -0.644 RESID 26 (D): CB 40.350 40.350 40.715 -0.365 RESID 26 (D): H 8.246 8.246 8.712 -0.466 RESID 27 (K): N 119.106 119.106 117.714 1.392 RESID 27 (K): HA 4.065 4.065 4.155 -0.090 RESID 27 (K): C 179.450 179.450 178.784 0.666 RESID 27 (K): CA 58.443 58.443 58.821 -0.378 RESID 27 (K): CB 32.115 32.115 32.061 0.054 RESID 27 (K): H 7.906 7.906 8.065 -0.159 RESID 28 (V): N 120.261 120.261 121.141 -0.880 RESID 28 (V): HA 2.804 2.804 3.751 -0.947 RESID 28 (V): C 177.285 177.285 177.818 -0.533 RESID 28 (V): CA 65.637 65.637 66.159 -0.522 RESID 28 (V): CB 31.040 31.040 31.212 -0.172 RESID 28 (V): H 7.838 7.838 7.492 0.346 RESID 29 (N): N 117.992 117.992 118.118 -0.126 RESID 29 (N): HA 4.314 4.314 4.362 -0.048 RESID 29 (N): C 178.845 178.845 177.463 1.382 RESID 29 (N): CA 56.448 56.448 56.569 -0.121 RESID 29 (N): CB 37.787 37.787 38.590 -0.803 RESID 29 (N): H 8.139 8.139 8.290 -0.151 RESID 30 (E): N 121.014 121.014 119.916 1.098 RESID 30 (E): HA 4.055 4.055 3.910 0.145 RESID 30 (E): C 178.175 178.175 178.997 -0.822 RESID 30 (E): CA 59.604 59.604 59.636 -0.032 RESID 30 (E): CB 29.761 29.761 29.647 0.114 RESID 30 (E): H 7.910 7.910 8.596 -0.686 RESID 31 (Y): N 121.437 121.437 120.694 0.743 RESID 31 (Y): HA 4.245 4.245 4.131 0.114 RESID 31 (Y): C 178.867 178.867 177.543 1.324 RESID 31 (Y): CA 61.653 61.653 61.254 0.399 RESID 31 (Y): CB 38.812 38.812 38.551 0.261 RESID 31 (Y): H 7.610 7.610 7.839 -0.229 RESID 32 (L): N 118.315 118.315 119.315 -1.000 RESID 32 (L): HA 3.659 3.659 3.901 -0.242 RESID 32 (L): C 180.153 180.153 178.748 1.405 RESID 32 (L): CA 57.725 57.725 57.664 0.061 RESID 32 (L): CB 41.548 41.548 41.550 -0.002 RESID 32 (L): H 8.579 8.579 8.184 0.395 RESID 33 (A): N 121.314 121.314 120.222 1.092 RESID 33 (A): HA 4.114 4.114 3.999 0.115 RESID 33 (A): C 181.548 181.548 180.047 1.501 RESID 33 (A): CA 55.039 55.039 55.003 0.036 RESID 33 (A): CB 17.734 17.734 18.328 -0.594 RESID 33 (A): H 7.953 7.953 8.480 -0.527 RESID 34 (Q): N 117.231 117.231 119.159 -1.928 RESID 34 (Q): HA 3.901 3.901 3.895 0.006 RESID 34 (Q): C 177.615 177.615 177.652 -0.037 RESID 34 (Q): CA 57.749 57.749 58.407 -0.658 RESID 34 (Q): CB 28.378 28.378 28.706 -0.328 RESID 34 (Q): H 8.070 8.070 7.720 0.350 RESID 35 (H): N 111.918 111.918 115.999 -4.081 RESID 35 (H): HA 4.732 4.732 4.658 0.074 RESID 35 (H): C 173.934 173.934 174.877 -0.943 RESID 35 (H): CA 55.347 55.347 54.393 0.954 RESID 35 (H): CB 28.086 28.086 30.415 -2.329 RESID 35 (H): H 7.256 7.256 7.955 -0.699 RESID 36 (D): N 121.473 121.473 121.098 0.375 RESID 36 (D): HA 4.121 4.121 4.466 -0.345 RESID 36 (D): C 177.164 177.164 177.811 -0.647 RESID 36 (D): CA 59.222 59.222 57.876 1.347 RESID 36 (D): CB 43.886 43.886 40.948 2.938 RESID 36 (D): H 7.094 7.094 7.701 -0.607 RESID 37 (G): N 103.875 103.875 107.548 -3.673 RESID 37 (G): C 177.395 177.395 175.510 1.885 RESID 37 (G): CA 47.485 47.485 46.904 0.581 RESID 37 (G): H 8.736 8.736 8.410 0.326 RESID 38 (E): N 122.558 122.558 122.228 0.330 RESID 38 (E): HA 4.074 4.074 3.905 0.169 RESID 38 (E): C 179.417 179.417 178.784 0.633 RESID 38 (E): CA 59.354 59.354 58.789 0.565 RESID 38 (E): CB 29.799 29.799 29.087 0.712 RESID 38 (E): H 7.783 7.783 8.232 -0.449 RESID 39 (I): N 121.413 121.413 119.684 1.729 RESID 39 (I): HA 3.246 3.246 3.368 -0.122 RESID 39 (I): C 178.417 178.417 177.293 1.124 RESID 39 (I): CA 65.046 65.046 65.063 -0.017 RESID 39 (I): CB 37.715 37.715 37.490 0.225 RESID 39 (I): H 8.047 8.047 7.987 0.060 RESID 40 (R): N 117.064 117.064 119.804 -2.740 RESID 40 (R): HA 3.969 3.969 3.301 0.668 RESID 40 (R): C 179.021 179.021 178.351 0.670 RESID 40 (R): CA 60.849 60.849 59.347 1.502 RESID 40 (R): CB 29.979 29.979 30.131 -0.152 RESID 40 (R): H 8.510 8.510 7.893 0.617 RESID 41 (A): N 120.884 120.884 121.232 -0.348 RESID 41 (A): HA 4.117 4.117 4.026 0.091 RESID 41 (A): C 180.823 180.823 179.512 1.311 RESID 41 (A): CA 55.068 55.068 55.092 -0.024 RESID 41 (A): CB 18.045 18.045 17.956 0.089 RESID 41 (A): H 7.915 7.915 8.499 -0.584 RESID 42 (E): N 118.623 118.623 119.375 -0.752 RESID 42 (E): HA 4.024 4.024 3.915 0.109 RESID 42 (E): C 180.285 180.285 178.642 1.643 RESID 42 (E): CA 59.843 59.843 58.814 1.029 RESID 42 (E): CB 29.767 29.767 29.231 0.536 RESID 42 (E): H 7.933 7.933 7.988 -0.055 RESID 43 (A): N 122.509 122.509 120.708 1.801 RESID 43 (A): HA 3.763 3.763 3.915 -0.152 RESID 43 (A): C 178.357 178.357 179.997 -1.640 RESID 43 (A): CA 55.406 55.406 54.751 0.655 RESID 43 (A): CB 17.269 17.269 18.012 -0.743 RESID 43 (A): H 8.434 8.434 7.849 0.585 RESID 44 (A): N 114.523 114.523 118.984 -4.461 RESID 44 (A): HA 4.188 4.188 4.237 -0.049 RESID 44 (A): C 177.416 177.416 177.689 -0.273 RESID 44 (A): CA 53.799 53.799 53.818 -0.019 RESID 44 (A): CB 18.670 18.670 19.032 -0.362 RESID 44 (A): H 7.932 7.932 8.067 -0.135 RESID 45 (A): N 115.713 115.713 117.676 -1.963 RESID 45 (A): HA 4.235 4.235 4.412 -0.177 RESID 45 (A): C 177.641 177.641 176.808 0.833 RESID 45 (A): CA 51.118 51.118 51.220 -0.102 RESID 45 (A): CB 19.204 19.204 19.532 -0.327 RESID 45 (A): H 7.090 7.090 7.500 -0.410 RESID 46 (D): N 123.519 123.519 121.140 2.379 RESID 46 (D): HA 4.644 4.644 4.626 0.018 RESID 46 (D): C 175.984 175.984 176.330 -0.346 RESID 46 (D): CA 52.811 52.811 52.679 0.132 RESID 46 (D): CB 43.436 43.436 42.101 1.335 RESID 46 (D): H 7.418 7.418 7.245 0.173 RESID 47 (P): HA 4.119 4.119 4.292 -0.173 RESID 47 (P): C 179.417 179.417 178.127 1.290 RESID 47 (P): CA 65.717 65.717 65.175 0.542 RESID 47 (P): CB 32.289 32.289 31.988 0.301 RESID 48 (A): N 119.935 119.935 121.151 -1.216 RESID 48 (A): HA 4.208 4.208 4.427 -0.219 RESID 48 (A): C 181.410 181.410 179.911 1.499 RESID 48 (A): CA 55.188 55.188 55.117 0.071 RESID 48 (A): CB 18.165 18.165 18.448 -0.283 RESID 48 (A): H 8.562 8.562 8.750 -0.188 RESID 49 (V): N 121.702 121.702 119.096 2.606 RESID 49 (V): HA 3.459 3.459 3.889 -0.430 RESID 49 (V): C 177.604 177.604 178.214 -0.610 RESID 49 (V): CA 66.655 66.655 66.319 0.336 RESID 49 (V): CB 31.400 31.400 31.687 -0.287 RESID 49 (V): H 7.719 7.719 7.630 0.089 RESID 50 (V): N 120.070 120.070 118.077 1.993 RESID 50 (V): HA 3.598 3.598 3.726 -0.128 RESID 50 (V): C 180.131 180.131 177.777 2.354 RESID 50 (V): CA 66.686 66.686 66.722 -0.036 RESID 50 (V): CB 32.437 32.437 30.992 1.445 RESID 50 (V): H 8.386 8.386 8.333 0.053 RESID 51 (A): N 120.237 120.237 122.715 -2.478 RESID 51 (A): HA 4.183 4.183 4.337 -0.154 RESID 51 (A): C 180.713 180.713 179.499 1.214 RESID 51 (A): CA 55.171 55.171 54.830 0.341 RESID 51 (A): CB 18.139 18.139 18.446 -0.307 RESID 51 (A): H 7.875 7.875 8.142 -0.267 RESID 52 (A): N 121.575 121.575 121.219 0.356 RESID 52 (A): HA 4.192 4.192 4.053 0.139 RESID 52 (A): C 181.021 181.021 179.611 1.410 RESID 52 (A): CA 54.992 54.992 55.170 -0.179 RESID 52 (A): CB 18.272 18.272 18.426 -0.154 RESID 52 (A): H 7.869 7.869 8.152 -0.283 RESID 53 (K): N 122.648 122.648 119.822 2.826 RESID 53 (K): HA 3.598 3.598 3.761 -0.163 RESID 53 (K): C 177.472 177.472 178.478 -1.006 RESID 53 (K): CA 57.958 57.958 58.969 -1.011 RESID 53 (K): CB 32.140 32.140 32.278 -0.138 RESID 53 (K): H 9.412 9.412 8.430 0.982 RESID 54 (A): N 120.764 120.764 120.442 0.322 RESID 54 (A): HA 4.112 4.112 4.141 -0.029 RESID 54 (A): C 181.109 181.109 179.177 1.932 RESID 54 (A): CA 55.138 55.138 54.591 0.547 RESID 54 (A): CB 17.587 17.587 18.414 -0.827 RESID 54 (A): H 7.955 7.955 8.070 -0.115 RESID 55 (A): N 118.857 118.857 120.271 -1.414 RESID 55 (A): HA 4.028 4.028 4.104 -0.076 RESID 55 (A): C 179.977 179.977 179.854 0.123 RESID 55 (A): CA 54.770 54.770 54.208 0.562 RESID 55 (A): CB 17.872 17.872 19.193 -1.321 RESID 55 (A): H 7.454 7.454 7.930 -0.476 RESID 56 (L): N 119.374 119.374 120.659 -1.285 RESID 56 (L): HA 3.925 3.925 3.960 -0.035 RESID 56 (L): C 178.560 178.560 179.036 -0.476 RESID 56 (L): CA 57.096 57.096 57.880 -0.784 RESID 56 (L): CB 42.435 42.435 41.695 0.740 RESID 56 (L): H 7.444 7.444 8.404 -0.960 RESID 57 (D): N 117.939 117.939 118.543 -0.604 RESID 57 (D): HA 4.269 4.269 4.548 -0.279 RESID 57 (D): C 177.197 177.197 176.462 0.735 RESID 57 (D): CA 56.512 56.512 56.304 0.208 RESID 57 (D): CB 40.248 40.248 40.615 -0.367 RESID 57 (D): H 8.571 8.571 8.261 0.310 RESID 58 (A): N 118.195 118.195 119.723 -1.528 RESID 58 (A): HA 4.289 4.289 4.381 -0.092 RESID 58 (A): C 177.791 177.791 177.775 0.016 RESID 58 (A): CA 52.388 52.388 52.787 -0.399 RESID 58 (A): CB 19.512 19.512 19.913 -0.401 RESID 58 (A): H 7.130 7.130 7.538 -0.408 RESID 59 (V): N 116.828 116.828 117.497 -0.669 RESID 59 (V): HA 4.257 4.257 4.292 -0.035 RESID 59 (V): C 175.121 175.121 175.013 0.108 RESID 59 (V): CA 61.509 61.509 61.972 -0.463 RESID 59 (V): CB 33.248 33.248 34.063 -0.815 RESID 59 (V): H 7.439 7.439 7.740 -0.301 RESID 60 (E): N 123.427 123.427 120.428 2.999 RESID 60 (E): HA 4.213 4.213 4.279 -0.066 RESID 60 (E): C 178.076 178.076 177.454 0.622 RESID 60 (E): CA 56.537 56.537 58.460 -1.923 RESID 60 (E): CB 30.744 30.744 30.422 0.322 RESID 60 (E): H 8.357 8.357 7.956 0.401 RESID 61 (G): N 110.054 110.054 106.567 3.487 RESID 61 (G): C 175.055 175.055 174.159 0.896 RESID 61 (G): CA 46.225 46.225 45.040 1.185 RESID 61 (G): H 8.602 8.602 8.369 0.233 RESID 62 (G): N 108.000 108.000 106.641 1.359 RESID 62 (G): C 174.824 174.824 174.089 0.735 RESID 62 (G): CA 45.087 45.087 44.368 0.719 RESID 62 (G): H 7.848 7.848 7.100 0.748 RESID 63 (S): N 114.523 114.523 118.583 -4.060 RESID 63 (S): HA 4.418 4.418 4.114 0.304 RESID 63 (S): C 176.780 176.780 174.876 1.904 RESID 63 (S): CA 58.663 58.663 59.109 -0.446 RESID 63 (S): CB 64.310 64.310 62.500 1.810 RESID 63 (S): H 7.806 7.806 7.420 0.386 RESID 64 (H): HA 4.446 4.446 4.058 0.388 RESID 64 (H): C 175.604 175.604 176.436 -0.832 RESID 64 (H): CA 58.333 58.333 59.918 -1.585 RESID 64 (H): CB 28.833 28.833 27.498 1.335 RESID 65 (N): N 114.784 114.784 120.451 -5.667 RESID 65 (N): HA 4.789 4.789 4.582 0.207 RESID 65 (N): C 175.329 175.329 176.799 -1.470 RESID 65 (N): CA 53.019 53.019 54.372 -1.353 RESID 65 (N): CB 38.141 38.141 38.116 0.025 RESID 65 (N): H 8.389 8.389 8.460 -0.071 RESID 66 (Y): N 120.287 120.287 122.593 -2.306 RESID 66 (Y): HA 3.748 3.748 4.034 -0.286 RESID 66 (Y): C 176.527 176.527 177.152 -0.625 RESID 66 (Y): CA 62.672 62.672 61.980 0.692 RESID 66 (Y): CB 38.904 38.904 38.146 0.758 RESID 66 (Y): H 7.662 7.662 8.489 -0.827 RESID 67 (G): N 103.685 103.685 104.358 -0.673 RESID 67 (G): C 177.252 177.252 176.100 1.152 RESID 67 (G): CA 47.363 47.363 47.091 0.272 RESID 67 (G): H 8.668 8.668 8.173 0.495 RESID 68 (E): N 121.489 121.489 122.057 -0.568 RESID 68 (E): HA 4.047 4.047 4.138 -0.091 RESID 68 (E): C 179.516 179.516 178.871 0.645 RESID 68 (E): CA 59.342 59.342 59.079 0.263 RESID 68 (E): CB 29.630 29.630 29.598 0.032 RESID 68 (E): H 7.883 7.883 7.618 0.265 RESID 69 (V): N 119.841 119.841 120.932 -1.091 RESID 69 (V): HA 3.759 3.759 3.728 0.031 RESID 69 (V): C 179.768 179.768 177.381 2.387 RESID 69 (V): CA 65.695 65.695 65.942 -0.247 RESID 69 (V): CB 31.470 31.470 31.548 -0.078 RESID 69 (V): H 7.784 7.784 8.215 -0.431 RESID 70 (K): N 123.640 123.640 120.507 3.133 RESID 70 (K): HA 3.869 3.869 3.896 -0.027 RESID 70 (K): C 178.263 178.263 178.463 -0.200 RESID 70 (K): CA 60.013 60.013 59.805 0.208 RESID 70 (K): CB 32.220 32.220 31.770 0.450 RESID 70 (K): H 8.674 8.674 8.470 0.204 RESID 71 (A): N 120.115 120.115 121.103 -0.988 RESID 71 (A): HA 4.108 4.108 4.083 0.025 RESID 71 (A): C 181.044 181.044 179.589 1.455 RESID 71 (A): CA 55.051 55.051 54.938 0.113 RESID 71 (A): CB 17.915 17.915 18.293 -0.378 RESID 71 (A): H 7.993 7.993 7.893 0.100 RESID 72 (A): N 120.161 120.161 121.984 -1.823 RESID 72 (A): HA 4.127 4.127 4.106 0.021 RESID 72 (A): C 181.120 181.120 178.990 2.130 RESID 72 (A): CA 54.873 54.873 54.875 -0.002 RESID 72 (A): CB 17.974 17.974 18.265 -0.291 RESID 72 (A): H 7.849 7.849 8.390 -0.541 RESID 73 (Y): N 120.300 120.300 120.417 -0.117 RESID 73 (Y): HA 4.152 4.152 4.085 0.067 RESID 73 (Y): C 176.011 176.011 177.762 -1.751 RESID 73 (Y): CA 61.419 61.419 61.398 0.021 RESID 73 (Y): CB 37.911 37.911 38.281 -0.370 RESID 73 (Y): H 7.766 7.766 8.796 -1.030 RESID 74 (E): N 118.837 118.837 118.799 0.038 RESID 74 (E): HA 3.505 3.505 3.651 -0.146 RESID 74 (E): C 179.329 179.329 178.616 0.713 RESID 74 (E): CA 59.521 59.521 59.755 -0.234 RESID 74 (E): CB 28.934 28.934 29.591 -0.657 RESID 74 (E): H 8.403 8.403 8.186 0.217 RESID 75 (A): N 119.568 119.568 121.763 -2.195 RESID 75 (A): HA 4.102 4.102 4.045 0.057 RESID 75 (A): C 180.230 180.230 179.744 0.486 RESID 75 (A): CA 55.079 55.079 55.183 -0.104 RESID 75 (A): CB 17.973 17.973 18.170 -0.197 RESID 75 (A): H 8.164 8.164 8.225 -0.061 RESID 76 (A): N 120.251 120.251 121.464 -1.213 RESID 76 (A): HA 4.019 4.019 4.023 -0.004 RESID 76 (A): C 180.922 180.922 179.210 1.712 RESID 76 (A): CA 55.079 55.079 55.074 0.005 RESID 76 (A): CB 17.210 17.210 18.526 -1.316 RESID 76 (A): H 7.789 7.789 8.319 -0.530 RESID 77 (F): N 119.554 119.554 119.941 -0.387 RESID 77 (F): HA 3.708 3.708 4.047 -0.339 RESID 77 (F): C 176.659 176.659 176.935 -0.276 RESID 77 (F): CA 62.432 62.432 61.683 0.749 RESID 77 (F): CB 38.440 38.440 39.199 -0.759 RESID 77 (F): H 8.973 8.973 8.369 0.604 RESID 78 (N): N 117.251 117.251 117.247 0.004 RESID 78 (N): HA 4.269 4.269 4.240 0.029 RESID 78 (N): C 177.890 177.890 177.744 0.146 RESID 78 (N): CA 56.710 56.710 56.527 0.183 RESID 78 (N): CB 38.200 38.200 37.804 0.396 RESID 78 (N): H 8.570 8.570 8.546 0.024 RESID 79 (N): N 116.886 116.886 120.395 -3.509 RESID 79 (N): HA 4.403 4.403 4.347 0.056 RESID 79 (N): C 177.944 177.944 177.033 0.911 RESID 79 (N): CA 56.388 56.388 56.562 -0.174 RESID 79 (N): CB 38.474 38.474 38.418 0.056 RESID 79 (N): H 8.024 8.024 8.512 -0.488 RESID 80 (A): N 122.968 122.968 122.902 0.066 RESID 80 (A): HA 4.150 4.150 3.962 0.188 RESID 80 (A): C 179.021 179.021 179.350 -0.329 RESID 80 (A): CA 55.167 55.167 55.021 0.146 RESID 80 (A): CB 19.622 19.622 18.297 1.325 RESID 80 (A): H 7.822 7.822 8.125 -0.303 RESID 81 (F): N 118.985 118.985 119.077 -0.092 RESID 81 (F): HA 3.524 3.524 3.995 -0.471 RESID 81 (F): C 176.967 176.967 177.690 -0.723 RESID 81 (F): CA 61.517 61.517 61.135 0.382 RESID 81 (F): CB 39.290 39.290 38.710 0.580 RESID 81 (F): H 9.153 9.153 8.278 0.875 RESID 82 (N): N 115.838 115.838 118.312 -2.474 RESID 82 (N): HA 4.117 4.117 4.346 -0.229 RESID 82 (N): C 177.549 177.549 177.341 0.208 RESID 82 (N): CA 56.567 56.567 56.907 -0.340 RESID 82 (N): CB 38.339 38.339 38.437 -0.098 RESID 82 (N): H 8.107 8.107 8.585 -0.478 RESID 83 (A): N 121.943 121.943 122.318 -0.375 RESID 83 (A): HA 4.124 4.124 3.941 0.183 RESID 83 (A): C 181.340 181.340 179.234 2.106 RESID 83 (A): CA 55.554 55.554 55.297 0.257 RESID 83 (A): CB 18.162 18.162 18.491 -0.329 RESID 83 (A): H 7.657 7.657 8.138 -0.481 RESID 84 (V): N 120.288 120.288 119.942 0.346 RESID 84 (V): HA 3.581 3.581 3.681 -0.100 RESID 84 (V): C 178.747 178.747 177.017 1.730 RESID 84 (V): CA 66.871 66.871 65.937 0.934 RESID 84 (V): CB 31.289 31.289 31.507 -0.218 RESID 84 (V): H 8.543 8.543 8.375 0.168 RESID 85 (R): N 120.392 120.392 119.936 0.456 RESID 85 (R): HA 3.524 3.524 3.968 -0.444 RESID 85 (R): C 178.340 178.340 178.129 0.211 RESID 85 (R): CA 60.834 60.834 59.849 0.985 RESID 85 (R): CB 29.877 29.877 29.481 0.396 RESID 85 (R): H 8.720 8.720 8.253 0.467 RESID 86 (N): N 115.109 115.109 118.995 -3.886 RESID 86 (N): HA 4.349 4.349 4.394 -0.045 RESID 86 (N): C 177.923 177.923 177.258 0.665 RESID 86 (N): CA 56.539 56.539 56.547 -0.008 RESID 86 (N): CB 38.013 38.013 38.064 -0.051 RESID 86 (N): H 7.892 7.892 8.721 -0.829 RESID 87 (K): N 120.739 120.739 120.219 0.520 RESID 87 (K): HA 4.061 4.061 3.902 0.159 RESID 87 (K): C 179.724 179.724 179.128 0.596 RESID 87 (K): CA 59.869 59.869 59.558 0.311 RESID 87 (K): CB 31.714 31.714 32.390 -0.676 RESID 87 (K): H 7.687 7.687 7.809 -0.122 RESID 88 (Y): N 120.461 120.461 119.718 0.743 RESID 88 (Y): HA 3.998 3.998 4.113 -0.115 RESID 88 (Y): C 178.911 178.911 178.060 0.851 RESID 88 (Y): CA 62.794 62.794 62.096 0.698 RESID 88 (Y): CB 38.270 38.270 38.394 -0.124 RESID 88 (Y): H 8.418 8.418 8.194 0.224 RESID 89 (V): N 120.906 120.906 119.208 1.698 RESID 89 (V): HA 3.460 3.460 3.599 -0.139 RESID 89 (V): C 178.153 178.153 177.650 0.503 RESID 89 (V): CA 67.787 67.787 65.914 1.873 RESID 89 (V): CB 31.781 31.781 31.192 0.590 RESID 89 (V): H 8.651 8.651 8.557 0.094 RESID 90 (Q): N 117.370 117.370 118.615 -1.245 RESID 90 (Q): HA 3.946 3.946 3.945 0.001 RESID 90 (Q): C 179.230 179.230 178.980 0.250 RESID 90 (Q): CA 59.095 59.095 59.480 -0.384 RESID 90 (Q): CB 28.013 28.013 28.136 -0.123 RESID 90 (Q): H 7.920 7.920 8.455 -0.535 RESID 91 (R): N 119.216 119.216 119.243 -0.027 RESID 91 (R): HA 3.935 3.935 3.925 0.010 RESID 91 (R): C 178.845 178.845 178.714 0.131 RESID 91 (R): CA 59.041 59.041 59.528 -0.487 RESID 91 (R): CB 30.174 30.174 30.146 0.028 RESID 91 (R): H 7.842 7.842 7.804 0.038 RESID 92 (F): N 120.877 120.877 120.305 0.572 RESID 92 (F): HA 3.672 3.672 4.119 -0.447 RESID 92 (F): C 177.890 177.890 177.311 0.579 RESID 92 (F): CA 61.095 61.095 60.666 0.429 RESID 92 (F): CB 38.939 38.939 38.526 0.413 RESID 92 (F): H 8.154 8.154 8.509 -0.355 RESID 93 (Q): N 116.618 116.618 117.827 -1.209 RESID 93 (Q): HA 3.816 3.816 3.652 0.164 RESID 93 (Q): C 177.769 177.769 178.400 -0.631 RESID 93 (Q): CA 57.915 57.915 58.683 -0.768 RESID 93 (Q): CB 28.344 28.344 28.819 -0.475 RESID 93 (Q): H 8.371 8.371 8.520 -0.149 RESID 94 (A): N 119.167 119.167 119.965 -0.798 RESID 94 (A): HA 4.081 4.081 4.273 -0.192 RESID 94 (A): C 179.065 179.065 176.908 2.157 RESID 94 (A): CA 53.947 53.947 52.392 1.555 RESID 94 (A): CB 18.723 18.723 17.080 1.643 RESID 94 (A): H 7.665 7.665 7.785 -0.120 RESID 95 (T): N 109.028 109.028 114.557 -5.529 RESID 95 (T): HA 4.022 4.022 4.407 -0.385 RESID 95 (T): C 175.022 175.022 174.655 0.367 RESID 95 (T): CA 63.130 63.130 63.984 -0.854 RESID 95 (T): CB 69.716 69.716 70.941 -1.225 RESID 95 (T): H 7.414 7.414 7.862 -0.448 RESID 96 (Y): N 120.700 120.700 120.184 0.516 RESID 96 (Y): HA 4.173 4.173 4.425 -0.252 RESID 96 (Y): C 175.758 175.758 175.524 0.234 RESID 96 (Y): CA 58.662 58.662 58.581 0.080 RESID 96 (Y): CB 38.425 38.425 35.972 2.453 RESID 96 (Y): H 7.593 7.593 8.552 -0.959 RESID 97 (N): N 118.895 118.895 117.431 1.464 RESID 97 (N): HA 4.495 4.495 4.753 -0.258 RESID 97 (N): C 174.879 174.879 174.811 0.068 RESID 97 (N): CA 53.038 53.038 53.065 -0.027 RESID 97 (N): CB 38.883 38.883 40.276 -1.393 RESID 97 (N): H 7.880 7.880 7.640 0.240 RESID 98 (N): N 118.142 118.142 119.685 -1.543 RESID 98 (N): HA 4.517 4.517 4.464 0.053 RESID 98 (N): C 175.242 175.242 174.664 0.578 RESID 98 (N): CA 53.241 53.241 54.971 -1.730 RESID 98 (N): CB 38.891 38.891 37.698 1.193 RESID 98 (N): H 8.049 8.049 7.595 0.454 RESID 99 (A): N 123.158 123.158 126.309 -3.151 RESID 99 (A): HA 4.221 4.221 4.449 -0.228 RESID 99 (A): C 178.318 178.318 176.747 1.571 RESID 99 (A): CA 53.033 53.033 53.180 -0.147 RESID 99 (A): CB 19.190 19.190 20.409 -1.219 RESID 99 (A): H 8.074 8.074 9.507 -1.433 RESID 100 (T): N 111.603 111.603 111.456 0.147 RESID 100 (T): HA 4.185 4.185 4.349 -0.164 RESID 100 (T): C 175.165 175.165 173.624 1.541 RESID 100 (T): CA 62.241 62.241 62.923 -0.682 RESID 100 (T): CB 69.704 69.704 70.104 -0.400 RESID 100 (T): H 7.962 7.962 8.335 -0.373 RESID 101 (E): N 121.750 121.750 119.967 1.783 RESID 101 (E): HA 4.189 4.189 4.653 -0.464 RESID 101 (E): C 176.802 176.802 175.674 1.128 RESID 101 (E): CA 56.896 56.896 55.329 1.567 RESID 101 (E): CB 30.091 30.091 31.807 -1.716 RESID 101 (E): H 8.222 8.222 8.002 0.220 RESID 102 (Q): N 119.603 119.603 116.243 3.360 RESID 102 (Q): HA 4.151 4.151 3.913 0.238 RESID 102 (Q): C 176.318 176.318 174.946 1.372 RESID 102 (Q): CA 56.038 56.038 57.458 -1.420 RESID 102 (Q): CB 29.479 29.479 27.779 1.700 RESID 102 (Q): H 8.223 8.223 8.618 -0.395 RESID 103 (E): N 120.937 120.937 118.515 2.422 RESID 103 (E): HA 4.139 4.139 4.122 0.017 RESID 103 (E): C 177.252 177.252 177.516 -0.264 RESID 103 (E): CA 57.052 57.052 56.991 0.061 RESID 103 (E): CB 30.312 30.312 29.245 1.067 RESID 103 (E): H 8.300 8.300 7.371 0.929 RESID 104 (G): N 108.984 108.984 112.367 -3.383 RESID 104 (G): C 174.319 174.319 174.378 -0.059 RESID 104 (G): CA 45.491 45.491 45.684 -0.193 RESID 104 (G): H 8.362 8.362 8.787 -0.425 RESID 105 (K): N 119.978 119.978 121.622 -1.644 RESID 105 (K): HA 4.265 4.265 3.899 0.366 RESID 105 (K): C 176.714 176.714 177.304 -0.590 RESID 105 (K): CA 56.271 56.271 56.221 0.050 RESID 105 (K): CB 33.275 33.275 30.788 2.487 RESID 105 (K): H 7.994 7.994 7.342 0.652 RESID 106 (T): N 114.432 114.432 117.083 -2.651 RESID 106 (T): HA 4.205 4.205 4.205 0.000 RESID 106 (T): C 174.055 174.055 174.877 -0.822 RESID 106 (T): CA 61.841 61.841 63.471 -1.630 RESID 106 (T): CB 69.768 69.768 69.037 0.731 RESID 106 (T): H 8.030 8.030 8.381 -0.351 RESID 107 (Y): N 122.272 122.272 117.291 4.981 RESID 107 (Y): HA 4.506 4.506 5.023 -0.517 RESID 107 (Y): C 175.340 175.340 174.380 0.960 RESID 107 (Y): CA 57.651 57.651 55.594 2.057 RESID 107 (Y): CB 39.115 39.115 38.007 1.108 RESID 107 (Y): H 8.157 8.157 7.464 0.693 RESID 108 (I): N 123.219 123.219 121.621 1.598 RESID 108 (I): HA 3.988 3.988 4.387 -0.399 RESID 108 (I): C 175.857 175.857 174.901 0.956 RESID 108 (I): CA 60.583 60.583 59.882 0.701 RESID 108 (I): CB 39.016 39.016 41.420 -2.404 RESID 108 (I): H 8.039 8.039 7.356 0.683 RESID 109 (Q): N 124.364 124.364 123.498 0.866 RESID 109 (Q): HA 4.105 4.105 4.337 -0.232 RESID 109 (Q): C 176.494 176.494 175.633 0.861 RESID 109 (Q): CA 56.295 56.295 55.967 0.328 RESID 109 (Q): CB 29.114 29.114 30.386 -1.272 RESID 109 (Q): H 8.351 8.351 8.344 0.007 RESID 110 (G): N 110.412 110.412 105.563 4.849 RESID 110 (G): C 173.945 173.945 173.842 0.103 RESID 110 (G): CA 45.280 45.280 44.972 0.308 RESID 110 (G): H 8.393 8.393 8.446 -0.053 RESID 111 (E): N 119.844 119.844 118.268 1.576 RESID 111 (E): HA 4.364 4.364 4.088 0.276 RESID 111 (E): C 176.835 176.835 174.371 2.464 RESID 111 (E): CA 56.102 56.102 57.261 -1.159 RESID 111 (E): CB 31.042 31.042 30.122 0.920 RESID 111 (E): H 8.048 8.048 8.167 -0.119 RESID 112 (T): N 115.918 115.918 111.067 4.851 RESID 112 (T): HA 4.542 4.542 4.681 -0.139 RESID 112 (T): C 173.604 173.604 172.581 1.023 RESID 112 (T): CA 59.839 59.839 59.056 0.783 RESID 112 (T): CB 68.958 68.958 70.303 -1.345 RESID 112 (T): H 8.316 8.316 7.980 0.336 RESID 113 (P): HA 4.245 4.245 4.056 0.189 RESID 113 (P): C 178.355 178.355 178.160 0.195 RESID 113 (P): CA 64.445 64.445 64.910 -0.465 RESID 113 (P): CB 31.900 31.900 31.663 0.237 RESID 114 (E): N 117.729 117.729 118.760 -1.031 RESID 114 (E): HA 4.044 4.044 4.079 -0.035 RESID 114 (E): C 178.505 178.505 178.430 0.075 RESID 114 (E): CA 58.862 58.862 60.267 -1.405 RESID 114 (E): CB 29.464 29.464 28.379 1.085 RESID 114 (E): H 8.486 8.486 8.899 -0.413 RESID 115 (Q): N 120.000 120.000 119.323 0.677 RESID 115 (Q): HA 4.073 4.073 3.961 0.112 RESID 115 (Q): C 177.747 177.747 177.253 0.494 RESID 115 (Q): CA 57.373 57.373 58.792 -1.419 RESID 115 (Q): CB 28.959 28.959 28.105 0.854 RESID 115 (Q): H 7.950 7.950 8.185 -0.235 RESID 116 (A): N 123.137 123.137 119.297 3.840 RESID 116 (A): HA 4.054 4.054 4.074 -0.020 RESID 116 (A): C 179.219 179.219 178.361 0.858 RESID 116 (A): CA 54.150 54.150 54.801 -0.651 RESID 116 (A): CB 18.688 18.688 18.221 0.467 RESID 116 (A): H 8.308 8.308 7.565 0.743 RESID 117 (N): N 115.870 115.870 117.423 -1.553 RESID 117 (N): HA 4.493 4.493 4.590 -0.097 RESID 117 (N): C 176.252 176.252 177.372 -1.120 RESID 117 (N): CA 54.662 54.662 55.836 -1.174 RESID 117 (N): CB 38.772 38.772 39.120 -0.348 RESID 117 (N): H 8.216 8.216 7.606 0.610 RESID 118 (A): N 121.741 121.741 123.748 -2.007 RESID 118 (A): HA 4.086 4.086 3.943 0.143 RESID 118 (A): C 179.153 179.153 179.795 -0.642 RESID 118 (A): CA 54.154 54.154 54.749 -0.595 RESID 118 (A): CB 18.741 18.741 18.500 0.241 RESID 118 (A): H 7.852 7.852 8.554 -0.702 RESID 119 (R): N 117.528 117.528 118.723 -1.195 RESID 119 (R): HA 4.014 4.014 3.972 0.042 RESID 119 (R): C 177.593 177.593 178.250 -0.657 RESID 119 (R): CA 58.086 58.086 59.061 -0.975 RESID 119 (R): CB 30.387 30.387 30.075 0.312 RESID 119 (R): H 7.897 7.897 8.174 -0.277 RESID 120 (Y): N 119.079 119.079 118.828 0.251 RESID 120 (Y): HA 4.347 4.347 4.313 0.034 RESID 120 (Y): C 176.549 176.549 175.472 1.077 RESID 120 (Y): CA 59.157 59.157 60.214 -1.057 RESID 120 (Y): CB 38.425 38.425 39.179 -0.754 RESID 120 (Y): H 7.861 7.861 7.709 0.152 RESID 121 (L): N 120.192 120.192 120.628 -0.436 RESID 121 (L): HA 4.036 4.036 4.387 -0.351 RESID 121 (L): C 178.076 178.076 175.311 2.765 RESID 121 (L): CA 55.859 55.859 54.563 1.296 RESID 121 (L): CB 42.330 42.330 41.812 0.518 RESID 121 (L): H 7.906 7.906 7.503 0.403 RESID 122 (K): N 119.592 119.592 123.514 -3.922 RESID 122 (K): HA 4.107 4.107 4.506 -0.399 RESID 122 (K): C 177.076 177.076 175.061 2.015 RESID 122 (K): CA 57.162 57.162 56.274 0.888 RESID 122 (K): CB 32.829 32.829 34.521 -1.692 RESID 122 (K): H 7.837 7.837 8.282 -0.445 RESID 123 (R): N 120.579 120.579 127.736 -7.157 RESID 123 (R): HA 4.205 4.205 4.665 -0.460 RESID 123 (R): C 177.000 177.000 174.394 2.606 RESID 123 (R): CA 56.805 56.805 55.833 0.972 RESID 123 (R): CB 30.714 30.714 32.685 -1.971 RESID 123 (R): H 7.963 7.963 8.560 -0.597 RESID 124 (V): N 119.201 119.201 123.036 -3.835 RESID 124 (V): HA 3.972 3.972 4.472 -0.500 RESID 124 (V): C 177.109 177.109 175.820 1.289 RESID 124 (V): CA 62.807 62.807 62.288 0.519 RESID 124 (V): CB 32.573 32.573 32.671 -0.098 RESID 124 (V): H 8.021 8.021 8.445 -0.424 RESID 125 (G): N 110.920 110.920 109.354 1.566 RESID 125 (G): C 174.121 174.121 174.968 -0.847 RESID 125 (G): CA 45.477 45.477 45.428 0.049 RESID 125 (G): H 8.232 8.232 8.544 -0.312 RESID 126 (A): N 122.742 122.742 122.242 0.500 RESID 126 (A): HA 4.200 4.200 4.768 -0.568 RESID 126 (A): C 177.835 177.835 175.422 2.413 RESID 126 (A): CA 52.604 52.604 51.574 1.030 RESID 126 (A): CB 19.365 19.365 21.592 -2.227 RESID 126 (A): H 7.975 7.975 7.670 0.305 RESID 127 (A): N 121.841 121.841 122.984 -1.143 RESID 127 (A): HA 4.167 4.167 5.050 -0.883 RESID 127 (A): C 177.747 177.747 176.777 0.970 RESID 127 (A): CA 52.630 52.630 51.021 1.609 RESID 127 (A): CB 19.223 19.223 20.798 -1.575 RESID 127 (A): H 8.167 8.167 8.368 -0.201 RESID 128 (N): N 116.418 116.418 116.599 -0.181 RESID 128 (N): HA 4.583 4.583 4.389 0.194 RESID 128 (N): C 175.131 175.131 174.069 1.062 RESID 128 (N): CA 53.322 53.322 54.190 -0.868 RESID 128 (N): CB 38.847 38.847 38.548 0.299 RESID 128 (N): H 8.215 8.215 8.566 -0.351 RESID 129 (N): N 118.026 118.026 117.481 0.545 RESID 129 (N): HA 4.567 4.567 4.302 0.265 RESID 129 (N): C 175.155 175.155 173.068 2.087 RESID 129 (N): CA 53.480 53.480 54.198 -0.718 RESID 129 (N): CB 38.787 38.787 38.428 0.359 RESID 129 (N): H 8.224 8.224 8.521 -0.297 RESID 130 (Q): N 119.026 119.026 122.628 -3.602 RESID 130 (Q): HA 4.185 4.185 4.635 -0.450 RESID 130 (Q): C 175.568 175.568 173.888 1.680 RESID 130 (Q): CA 56.182 56.182 55.097 1.085 RESID 130 (Q): CB 29.460 29.460 31.356 -1.896 RESID 130 (Q): H 8.218 8.218 8.478 -0.260 RESID 131 (N): N 119.416 119.416 123.153 -3.737 RESID 131 (N): HA 4.878 4.878 5.289 -0.411 RESID 131 (N): C 173.421 173.421 173.233 0.188 RESID 131 (N): CA 51.273 51.273 51.157 0.116 RESID 131 (N): CB 38.907 38.907 40.332 -1.425 RESID 131 (N): H 8.350 8.350 8.658 -0.308 RESID 132 (P): HA 4.307 4.307 4.614 -0.307 RESID 132 (P): C 176.890 176.890 175.607 1.283 RESID 132 (P): CA 63.235 63.235 62.617 0.619 RESID 132 (P): CB 32.138 32.138 32.330 -0.192 RESID 133 (A): N 122.558 122.558 123.240 -0.682 RESID 133 (A): HA 4.202 4.202 4.493 -0.291 RESID 133 (A): C 177.747 177.747 175.579 2.168 RESID 133 (A): CA 52.465 52.465 52.724 -0.259 RESID 133 (A): CB 19.155 19.155 19.735 -0.580 RESID 133 (A): H 8.187 8.187 8.461 -0.274 RESID 134 (A): N 122.193 122.193 123.694 -1.501 RESID 134 (A): HA 4.163 4.163 4.525 -0.362 RESID 134 (A): C 177.953 177.953 175.953 2.000 RESID 134 (A): CA 52.725 52.725 52.649 0.076 RESID 134 (A): CB 19.312 19.312 20.439 -1.127 RESID 134 (A): H 8.038 8.038 7.950 0.088 RESID 135 (E): N 118.884 118.884 124.014 -5.130 RESID 135 (E): HA 4.136 4.136 4.432 -0.296 RESID 135 (E): C 176.274 176.274 175.055 1.219 RESID 135 (E): CA 56.686 56.686 56.860 -0.174 RESID 135 (E): CB 30.476 30.476 31.319 -0.843 RESID 135 (E): H 8.231 8.231 8.502 -0.271 RESID 136 (D): N 120.916 120.916 122.845 -1.929 RESID 136 (D): HA 4.480 4.480 4.702 -0.222 RESID 136 (D): C 176.615 176.615 176.419 0.196 RESID 136 (D): CA 54.701 54.701 53.368 1.333 RESID 136 (D): CB 41.317 41.317 40.798 0.519 RESID 136 (D): H 8.258 8.258 8.503 -0.245 RESID 137 (K): N 121.719 121.719 118.056 3.663 RESID 137 (K): HA 4.210 4.210 4.046 0.164 RESID 137 (K): C 177.483 177.483 177.191 0.292 RESID 137 (K): CA 56.745 56.745 56.603 0.142 RESID 137 (K): CB 32.522 32.522 31.011 1.511 RESID 137 (K): H 8.284 8.284 8.381 -0.097 RESID 138 (G): N 108.480 108.480 105.073 3.407 RESID 138 (G): C 174.154 174.154 174.223 -0.069 RESID 138 (G): CA 45.663 45.663 44.989 0.674 RESID 138 (G): H 8.377 8.377 8.233 0.144 RESID 139 (A): N 122.732 122.732 124.869 -2.137 RESID 139 (A): HA 4.300 4.300 4.018 0.282 RESID 139 (A): C 178.164 178.164 176.781 1.383 RESID 139 (A): CA 52.793 52.793 52.543 0.250 RESID 139 (A): CB 19.354 19.354 18.087 1.267 RESID 139 (A): H 8.006 8.006 7.823 0.183 RESID 140 (T): N 112.414 112.414 115.987 -3.573 RESID 140 (T): HA 4.285 4.285 4.369 -0.084 RESID 140 (T): C 174.670 174.670 174.304 0.366 RESID 140 (T): CA 61.672 61.672 61.611 0.061 RESID 140 (T): CB 69.764 69.764 67.984 1.780 RESID 140 (T): H 8.091 8.091 8.200 -0.109 RESID 141 (T): N 118.127 118.127 120.105 -1.978 RESID 141 (T): HA 4.538 4.538 4.084 0.454 RESID 141 (T): C 172.989 172.989 172.699 0.290 RESID 141 (T): CA 59.935 59.935 62.176 -2.241 RESID 141 (T): CB 69.680 69.680 68.075 1.605 RESID 141 (T): H 8.135 8.135 8.278 -0.143 RESID 142 (P): HA 4.305 4.305 4.445 -0.140 RESID 142 (P): C 177.098 177.098 176.768 0.330 RESID 142 (P): CA 63.549 63.549 62.770 0.779 RESID 142 (P): CB 32.102 32.102 31.292 0.810 RESID 143 (A): N 123.195 123.195 130.287 -7.092 RESID 143 (A): HA 4.205 4.205 4.278 -0.073 RESID 143 (A): C 178.307 178.307 176.758 1.549 RESID 143 (A): CA 52.886 52.886 51.456 1.430 RESID 143 (A): CB 19.282 19.282 17.711 1.571 RESID 143 (A): H 8.327 8.327 8.226 0.101 RESID 144 (S): N 114.303 114.303 116.593 -2.290 RESID 144 (S): HA 4.324 4.324 4.324 0.000 RESID 144 (S): C 175.231 175.231 173.875 1.356 RESID 144 (S): CA 58.478 58.478 58.817 -0.339 RESID 144 (S): CB 63.893 63.893 63.609 0.284 RESID 144 (S): H 8.192 8.192 7.742 0.450 RESID 145 (K): N 122.586 122.586 122.445 0.141 RESID 145 (K): HA 4.175 4.175 4.083 0.092 RESID 145 (K): C 177.331 177.331 174.814 2.517 RESID 145 (K): CA 57.218 57.218 57.516 -0.298 RESID 145 (K): CB 32.760 32.760 32.014 0.746 RESID 145 (K): H 8.343 8.343 8.593 -0.250 RESID 146 (E): N 120.369 120.369 121.000 -0.631 RESID 146 (E): HA 4.140 4.140 4.573 -0.433 RESID 146 (E): C 177.356 177.356 174.968 2.388 RESID 146 (E): CA 56.956 56.956 56.211 0.745 RESID 146 (E): CB 29.880 29.880 30.644 -0.764 RESID 146 (E): H 8.267 8.267 8.062 0.205 RESID 147 (E): N 120.931 120.931 123.661 -2.730 RESID 147 (E): HA 4.119 4.119 4.574 -0.455 RESID 147 (E): C 177.176 177.176 174.386 2.790 RESID 147 (E): CA 57.401 57.401 56.156 1.245 RESID 147 (E): CB 30.145 30.145 31.513 -1.368 RESID 147 (E): H 8.237 8.237 8.553 -0.316 RESID 148 (A): N 123.637 123.637 125.487 -1.850 RESID 148 (A): HA 4.163 4.163 4.707 -0.544 RESID 148 (A): C 178.562 178.562 176.556 2.006 RESID 148 (A): CA 53.382 53.382 51.964 1.418 RESID 148 (A): CB 18.897 18.897 19.217 -0.320 RESID 148 (A): H 8.167 8.167 8.457 -0.290 RESID 149 (K): N 118.968 118.968 121.673 -2.705 RESID 149 (K): HA 4.147 4.147 4.369 -0.222 RESID 149 (K): C 177.645 177.645 175.497 2.148 RESID 149 (K): CA 57.162 57.162 56.474 0.688 RESID 149 (K): CB 32.812 32.812 32.972 -0.160 RESID 149 (K): H 8.048 8.048 8.330 -0.282 RESID 150 (K): N 121.244 121.244 121.676 -0.432 RESID 150 (K): HA 4.147 4.147 4.532 -0.385 RESID 150 (K): C 177.582 177.582 174.176 3.406 RESID 150 (K): CA 57.401 57.401 55.483 1.918 RESID 150 (K): CB 32.994 32.994 34.514 -1.520 RESID 150 (K): H 8.131 8.131 8.305 -0.174 RESID 151 (S): N 115.843 115.843 116.118 -0.275 RESID 151 (S): HA 4.311 4.311 4.706 -0.395 RESID 151 (S): C 175.417 175.417 172.979 2.438 RESID 151 (S): CA 59.247 59.247 58.093 1.154 RESID 151 (S): CB 63.593 63.593 63.861 -0.268 RESID 151 (S): H 8.229 8.229 8.648 -0.419 RESID 152 (E): N 122.338 122.338 121.913 0.425 RESID 152 (E): HA 4.144 4.144 5.277 -1.133 RESID 152 (E): C 177.135 177.135 175.425 1.710 RESID 152 (E): CA 57.430 57.430 55.425 2.005 RESID 152 (E): CB 30.208 30.208 31.484 -1.276 RESID 152 (E): H 8.312 8.312 8.518 -0.206 RESID 153 (A): N 123.058 123.058 122.814 0.244 RESID 153 (A): HA 4.130 4.130 5.264 -1.134 RESID 153 (A): C 178.426 178.426 175.836 2.590 RESID 153 (A): CA 53.321 53.321 52.071 1.250 RESID 153 (A): CB 18.996 18.996 20.751 -1.755 RESID 153 (A): H 8.092 8.092 8.696 -0.604 RESID 154 (A): N 121.307 121.307 122.045 -0.738 RESID 154 (A): HA 4.150 4.150 4.620 -0.470 RESID 154 (A): C 178.483 178.483 176.339 2.144 RESID 154 (A): CA 53.174 53.174 51.744 1.430 RESID 154 (A): CB 19.013 19.013 19.160 -0.147 RESID 154 (A): H 8.013 8.013 8.266 -0.253 RESID 155 (A): N 121.517 121.517 122.003 -0.486 RESID 155 (A): HA 4.150 4.150 4.232 -0.082 RESID 155 (A): C 178.670 178.670 177.531 1.139 RESID 155 (A): CA 53.136 53.136 52.440 0.696 RESID 155 (A): CB 19.055 19.055 18.253 0.801 RESID 155 (A): H 7.986 7.986 8.092 -0.106 RESID 156 (K): N 118.967 118.967 122.062 -3.095 RESID 156 (K): HA 4.123 4.123 4.082 0.041 RESID 156 (K): C 177.120 177.120 178.340 -1.220 RESID 156 (K): CA 57.118 57.118 56.299 0.819 RESID 156 (K): CB 32.901 32.901 32.660 0.241 RESID 156 (K): H 8.054 8.054 8.472 -0.418 RESID 157 (N): N 117.758 117.758 116.833 0.925 RESID 157 (N): HA 4.500 4.500 4.288 0.212 RESID 157 (N): C 175.326 175.326 174.651 0.675 RESID 157 (N): CA 54.458 54.458 54.204 0.254 RESID 157 (N): CB 38.994 38.994 38.123 0.871 RESID 157 (N): H 8.207 8.207 8.234 -0.027 RESID 158 (A): N 123.238 123.238 123.227 0.011 RESID 158 (A): HA 4.194 4.194 4.057 0.137 RESID 158 (A): C 178.494 178.494 177.291 1.203 RESID 158 (A): CA 53.028 53.028 52.142 0.886 RESID 158 (A): CB 19.069 19.069 18.041 1.028 RESID 158 (A): H 8.066 8.066 8.138 -0.072 RESID 159 (G): N 106.816 106.816 106.994 -0.178 RESID 159 (G): C 174.529 174.529 174.287 0.242 RESID 159 (G): CA 45.508 45.508 44.897 0.612 RESID 159 (G): H 8.262 8.262 8.430 -0.168 RESID 160 (K): N 119.667 119.667 118.115 1.552 RESID 160 (K): HA 4.204 4.204 4.974 -0.770 RESID 160 (K): C 176.769 176.769 177.027 -0.258 RESID 160 (K): CA 56.333 56.333 56.268 0.065 RESID 160 (K): CB 33.206 33.206 34.769 -1.563 RESID 160 (K): H 7.972 7.972 8.517 -0.545 RESID 161 (A): N 124.164 124.164 123.035 1.129 RESID 161 (A): HA 4.204 4.204 5.001 -0.797 RESID 161 (A): C 177.692 177.692 176.734 0.958 RESID 161 (A): CA 52.607 52.607 53.292 -0.685 RESID 161 (A): CB 19.264 19.264 18.950 0.314 RESID 161 (A): H 8.220 8.220 8.661 -0.441 RESID 162 (A): N 122.558 122.558 120.006 2.552 RESID 162 (A): HA 4.196 4.196 4.990 -0.794 RESID 162 (A): C 178.479 178.479 177.559 0.920 RESID 162 (A): CA 52.814 52.814 52.023 0.791 RESID 162 (A): CB 19.324 19.324 19.512 -0.188 RESID 162 (A): H 8.145 8.145 8.855 -0.710 RESID 163 (G): N 107.088 107.088 107.709 -0.621 RESID 163 (G): C 174.176 174.176 173.785 0.391 RESID 163 (G): CA 45.398 45.398 44.812 0.586 RESID 163 (G): H 8.221 8.221 9.033 -0.812 RESID 164 (K): N 119.914 119.914 117.825 2.089 RESID 164 (K): HA 4.208 4.208 5.158 -0.950 RESID 164 (K): C 176.285 176.285 175.672 0.613 RESID 164 (K): CA 56.210 56.210 55.712 0.499 RESID 164 (K): CB 33.330 33.330 35.071 -1.740 RESID 164 (K): H 7.985 7.985 8.889 -0.904 RESID 165 (A): N 124.487 124.487 123.855 0.632 RESID 165 (A): HA 4.207 4.207 5.186 -0.979 RESID 165 (A): C 177.450 177.450 175.516 1.934 RESID 165 (A): CA 52.085 52.085 51.164 0.921 RESID 165 (A): CB 19.379 19.379 20.534 -1.155 RESID 165 (A): H 8.195 8.195 8.646 -0.451 RESID 166 (L): N 122.587 122.587 121.164 1.423 RESID 166 (L): HA 4.490 4.490 4.855 -0.365 RESID 166 (L): C 175.557 175.557 174.693 0.864 RESID 166 (L): CA 52.863 52.863 53.621 -0.758 RESID 166 (L): CB 41.637 41.637 44.600 -2.963 RESID 166 (L): H 8.171 8.171 8.920 -0.749 RESID 167 (P): HA 4.329 4.329 4.650 -0.321 RESID 167 (P): C 177.120 177.120 175.166 1.954 RESID 167 (P): CA 62.975 62.975 62.541 0.434 RESID 167 (P): CB 32.288 32.288 32.359 -0.071 RESID 168 (K): N 121.028 121.028 120.134 0.894 RESID 168 (K): HA 4.232 4.232 4.375 -0.143 RESID 168 (K): C 177.186 177.186 176.683 0.503 RESID 168 (K): CA 56.533 56.533 56.170 0.363 RESID 168 (K): CB 33.177 33.177 32.710 0.467 RESID 168 (K): H 8.407 8.407 8.278 0.129 RESID 169 (T): N 114.199 114.199 115.103 -0.904 RESID 169 (T): HA 4.302 4.302 4.299 0.003 RESID 169 (T): C 174.626 174.626 174.313 0.313 RESID 169 (T): CA 61.484 61.484 61.561 -0.077 RESID 169 (T): CB 69.446 69.446 69.433 0.013 RESID 169 (T): H 8.066 8.066 8.311 -0.245 RESID 170 (S): N 117.128 117.128 117.097 0.031 RESID 170 (S): HA 4.670 4.670 4.555 0.115 RESID 170 (S): C 174.275 174.275 173.583 0.692 RESID 170 (S): CA 58.323 58.323 57.908 0.415 RESID 170 (S): CB 63.519 63.519 63.898 -0.379 RESID 170 (S): H 8.252 8.252 8.319 -0.067 RESID 171 (A): N 125.482 125.482 126.245 -0.763 RESID 171 (A): HA 4.238 4.238 4.334 -0.096 RESID 171 (A): C 177.683 177.683 176.217 1.466 RESID 171 (A): CA 52.580 52.580 52.006 0.574 RESID 171 (A): CB 19.397 19.397 16.968 2.429 RESID 171 (A): H 8.256 8.256 8.656 -0.400 RESID 172 (V): N 118.703 118.703 119.008 -0.305 RESID 172 (V): HA 3.906 3.906 4.383 -0.477 RESID 172 (V): C 176.077 176.077 174.323 1.754 RESID 172 (V): CA 62.194 62.194 61.292 0.902 RESID 172 (V): CB 32.858 32.858 34.335 -1.477 RESID 172 (V): H 7.944 7.944 7.524 0.420 RESID 173 (K): N 124.438 124.438 126.569 -2.131 RESID 173 (K): C 176.175 176.175 175.576 0.599 RESID 173 (K): CA 57.432 57.432 55.689 1.743 RESID 173 (K): CB 29.838 29.838 32.870 -3.032 RESID 173 (K): H 8.225 8.225 8.436 -0.211 N HA C CA CB H RESID 3 (D): 1.085 ----- 2.200 0.666 -2.475 0.856 RESID 4 (E): 1.300 -0.430 2.324 1.675 -1.969 0.127 RESID 5 (A): -2.653 -0.383 1.057 0.287 -1.217 -0.355 RESID 6 (T): -3.320 -0.037 0.549 1.011 1.611 0.051 RESID 7 (D): -3.879 -0.078 0.825 0.765 -0.000 0.006 RESID 8 (A): -4.450 -0.227 1.772 0.758 -0.743 -0.664 RESID 9 (A): -0.167 -0.027 2.009 0.520 0.352 0.152 RESID 10 (R): -2.006 -0.221 0.946 0.070 0.418 -0.546 RESID 11 (N): -2.845 -0.106 0.362 0.540 1.331 -0.285 RESID 12 (N): -2.784 -0.220 1.716 1.136 -1.578 0.256 RESID 13 (D): 0.345 -0.167 1.046 0.086 0.241 -0.336 RESID 14 (G): -0.964 ----- 1.182 0.542 ----- -0.085 RESID 15 (A): -1.213 -0.299 0.825 1.764 -0.159 0.091 RESID 16 (Y): -5.683 0.163 -0.176 -2.622 0.317 -0.670 RESID 17 (Y): 4.743 -0.170 -0.832 -0.712 -1.182 -0.243 RESID 18 (L): 2.893 -0.340 -0.409 0.060 1.006 -0.423 RESID 19 (Q): 3.566 0.091 0.937 -0.666 0.832 0.193 RESID 20 (T): 2.288 -0.170 1.638 -1.003 0.535 0.073 RESID 21 (Q): 2.811 -0.348 0.461 1.325 0.911 -0.240 RESID 22 (F): -3.521 0.316 -0.389 -2.594 -0.001 -0.001 RESID 23 (T): -1.812 0.611 -0.192 -0.909 0.827 1.117 RESID 24 (N): -0.980 -0.019 0.511 1.407 0.645 -0.297 RESID 25 (A): 0.269 -0.258 -0.051 0.508 -0.109 0.568 RESID 26 (D): -2.233 -0.006 1.067 -0.644 -0.365 -0.466 RESID 27 (K): 1.392 -0.090 0.666 -0.378 0.054 -0.159 RESID 28 (V): -0.880 -0.947 -0.533 -0.522 -0.172 0.346 RESID 29 (N): -0.126 -0.048 1.382 -0.121 -0.803 -0.151 RESID 30 (E): 1.098 0.145 -0.822 -0.032 0.114 -0.686 RESID 31 (Y): 0.743 0.114 1.324 0.399 0.261 -0.229 RESID 32 (L): -1.000 -0.242 1.405 0.061 -0.002 0.395 RESID 33 (A): 1.092 0.115 1.501 0.036 -0.594 -0.527 RESID 34 (Q): -1.928 0.006 -0.037 -0.658 -0.328 0.350 RESID 35 (H): -4.081 0.074 -0.943 0.954 -2.329 -0.699 RESID 36 (D): 0.375 -0.345 -0.647 1.347 2.938 -0.607 RESID 37 (G): -3.673 ----- 1.885 0.581 ----- 0.326 RESID 38 (E): 0.330 0.169 0.633 0.565 0.712 -0.449 RESID 39 (I): 1.729 -0.122 1.124 -0.017 0.225 0.060 RESID 40 (R): -2.740 0.668 0.670 1.502 -0.152 0.617 RESID 41 (A): -0.348 0.091 1.311 -0.024 0.089 -0.584 RESID 42 (E): -0.752 0.109 1.643 1.029 0.536 -0.055 RESID 43 (A): 1.801 -0.152 -1.640 0.655 -0.743 0.585 RESID 44 (A): -4.461 -0.049 -0.273 -0.019 -0.362 -0.135 RESID 45 (A): -1.963 -0.177 0.833 -0.102 -0.327 -0.410 RESID 46 (D): 2.379 0.018 -0.346 0.132 1.335 0.173 RESID 47 (P): ----- -0.173 1.290 0.542 0.301 ----- RESID 48 (A): -1.216 -0.219 1.499 0.071 -0.283 -0.188 RESID 49 (V): 2.606 -0.430 -0.610 0.336 -0.287 0.089 RESID 50 (V): 1.993 -0.128 2.354 -0.036 1.445 0.053 RESID 51 (A): -2.478 -0.154 1.214 0.341 -0.307 -0.267 RESID 52 (A): 0.356 0.139 1.410 -0.179 -0.154 -0.283 RESID 53 (K): 2.826 -0.163 -1.006 -1.011 -0.138 0.982 RESID 54 (A): 0.322 -0.029 1.932 0.547 -0.827 -0.115 RESID 55 (A): -1.414 -0.076 0.123 0.562 -1.321 -0.476 RESID 56 (L): -1.285 -0.035 -0.476 -0.784 0.740 -0.960 RESID 57 (D): -0.604 -0.279 0.735 0.208 -0.367 0.310 RESID 58 (A): -1.528 -0.092 0.016 -0.399 -0.401 -0.408 RESID 59 (V): -0.669 -0.035 0.108 -0.463 -0.815 -0.301 RESID 60 (E): 2.999 -0.066 0.622 -1.923 0.322 0.401 RESID 61 (G): 3.487 ----- 0.896 1.185 ----- 0.233 RESID 62 (G): 1.359 ----- 0.735 0.719 ----- 0.748 RESID 63 (S): -4.060 0.304 1.904 -0.446 1.810 0.386 RESID 64 (H): ----- 0.388 -0.832 -1.585 1.335 ----- RESID 65 (N): -5.667 0.207 -1.470 -1.353 0.025 -0.071 RESID 66 (Y): -2.306 -0.286 -0.625 0.692 0.758 -0.827 RESID 67 (G): -0.673 ----- 1.152 0.272 ----- 0.495 RESID 68 (E): -0.568 -0.091 0.645 0.263 0.032 0.265 RESID 69 (V): -1.091 0.031 2.387 -0.247 -0.078 -0.431 RESID 70 (K): 3.133 -0.027 -0.200 0.208 0.450 0.204 RESID 71 (A): -0.988 0.025 1.455 0.113 -0.378 0.100 RESID 72 (A): -1.823 0.021 2.130 -0.002 -0.291 -0.541 RESID 73 (Y): -0.117 0.067 -1.751 0.021 -0.370 -1.030 RESID 74 (E): 0.038 -0.146 0.713 -0.234 -0.657 0.217 RESID 75 (A): -2.195 0.057 0.486 -0.104 -0.197 -0.061 RESID 76 (A): -1.213 -0.004 1.712 0.005 -1.316 -0.530 RESID 77 (F): -0.387 -0.339 -0.276 0.749 -0.759 0.604 RESID 78 (N): 0.004 0.029 0.146 0.183 0.396 0.024 RESID 79 (N): -3.509 0.056 0.911 -0.174 0.056 -0.488 RESID 80 (A): 0.066 0.188 -0.329 0.146 1.325 -0.303 RESID 81 (F): -0.092 -0.471 -0.723 0.382 0.580 0.875 RESID 82 (N): -2.474 -0.229 0.208 -0.340 -0.098 -0.478 RESID 83 (A): -0.375 0.183 2.106 0.257 -0.329 -0.481 RESID 84 (V): 0.346 -0.100 1.730 0.934 -0.218 0.168 RESID 85 (R): 0.456 -0.444 0.211 0.985 0.396 0.467 RESID 86 (N): -3.886 -0.045 0.665 -0.008 -0.051 -0.829 RESID 87 (K): 0.520 0.159 0.596 0.311 -0.676 -0.122 RESID 88 (Y): 0.743 -0.115 0.851 0.698 -0.124 0.224 RESID 89 (V): 1.698 -0.139 0.503 1.873 0.590 0.094 RESID 90 (Q): -1.245 0.001 0.250 -0.384 -0.123 -0.535 RESID 91 (R): -0.027 0.010 0.131 -0.487 0.028 0.038 RESID 92 (F): 0.572 -0.447 0.579 0.429 0.413 -0.355 RESID 93 (Q): -1.209 0.164 -0.631 -0.768 -0.475 -0.149 RESID 94 (A): -0.798 -0.192 2.157 1.555 1.643 -0.120 RESID 95 (T): -5.529 -0.385 0.367 -0.854 -1.225 -0.448 RESID 96 (Y): 0.516 -0.252 0.234 0.080 2.453 -0.959 RESID 97 (N): 1.464 -0.258 0.068 -0.027 -1.393 0.240 RESID 98 (N): -1.543 0.053 0.578 -1.730 1.193 0.454 RESID 99 (A): -3.151 -0.228 1.571 -0.147 -1.219 -1.433 RESID 100 (T): 0.147 -0.164 1.541 -0.682 -0.400 -0.373 RESID 101 (E): 1.783 -0.464 1.128 1.567 -1.716 0.220 RESID 102 (Q): 3.360 0.238 1.372 -1.420 1.700 -0.395 RESID 103 (E): 2.422 0.017 -0.264 0.061 1.067 0.929 RESID 104 (G): -3.383 ----- -0.059 -0.193 ----- -0.425 RESID 105 (K): -1.644 0.366 -0.590 0.050 2.487 0.652 RESID 106 (T): -2.651 0.000 -0.822 -1.630 0.731 -0.351 RESID 107 (Y): 4.981 -0.517 0.960 2.057 1.108 0.693 RESID 108 (I): 1.598 -0.399 0.956 0.701 -2.404 0.683 RESID 109 (Q): 0.866 -0.232 0.861 0.328 -1.272 0.007 RESID 110 (G): 4.849 ----- 0.103 0.308 ----- -0.053 RESID 111 (E): 1.576 0.276 2.464 -1.159 0.920 -0.119 RESID 112 (T): 4.851 -0.139 1.023 0.783 -1.345 0.336 RESID 113 (P): ----- 0.189 0.195 -0.465 0.237 ----- RESID 114 (E): -1.031 -0.035 0.075 -1.405 1.085 -0.413 RESID 115 (Q): 0.677 0.112 0.494 -1.419 0.854 -0.235 RESID 116 (A): 3.840 -0.020 0.858 -0.651 0.467 0.743 RESID 117 (N): -1.553 -0.097 -1.120 -1.174 -0.348 0.610 RESID 118 (A): -2.007 0.143 -0.642 -0.595 0.241 -0.702 RESID 119 (R): -1.195 0.042 -0.657 -0.975 0.312 -0.277 RESID 120 (Y): 0.251 0.034 1.077 -1.057 -0.754 0.152 RESID 121 (L): -0.436 -0.351 2.765 1.296 0.518 0.403 RESID 122 (K): -3.922 -0.399 2.015 0.888 -1.692 -0.445 RESID 123 (R): -7.157 -0.460 2.606 0.972 -1.971 -0.597 RESID 124 (V): -3.835 -0.500 1.289 0.519 -0.098 -0.424 RESID 125 (G): 1.566 ----- -0.847 0.049 ----- -0.312 RESID 126 (A): 0.500 -0.568 2.413 1.030 -2.227 0.305 RESID 127 (A): -1.143 -0.883 0.970 1.609 -1.575 -0.201 RESID 128 (N): -0.181 0.194 1.062 -0.868 0.299 -0.351 RESID 129 (N): 0.545 0.265 2.087 -0.718 0.359 -0.297 RESID 130 (Q): -3.602 -0.450 1.680 1.085 -1.896 -0.260 RESID 131 (N): -3.737 -0.411 0.188 0.116 -1.425 -0.308 RESID 132 (P): ----- -0.307 1.283 0.619 -0.192 ----- RESID 133 (A): -0.682 -0.291 2.168 -0.259 -0.580 -0.274 RESID 134 (A): -1.501 -0.362 2.000 0.076 -1.127 0.088 RESID 135 (E): -5.130 -0.296 1.219 -0.174 -0.843 -0.271 RESID 136 (D): -1.929 -0.222 0.196 1.333 0.519 -0.245 RESID 137 (K): 3.663 0.164 0.292 0.142 1.511 -0.097 RESID 138 (G): 3.407 ----- -0.069 0.674 ----- 0.144 RESID 139 (A): -2.137 0.282 1.383 0.250 1.267 0.183 RESID 140 (T): -3.573 -0.084 0.366 0.061 1.780 -0.109 RESID 141 (T): -1.978 0.454 0.290 -2.241 1.605 -0.143 RESID 142 (P): ----- -0.140 0.330 0.779 0.810 ----- RESID 143 (A): -7.092 -0.073 1.549 1.430 1.571 0.101 RESID 144 (S): -2.290 0.000 1.356 -0.339 0.284 0.450 RESID 145 (K): 0.141 0.092 2.517 -0.298 0.746 -0.250 RESID 146 (E): -0.631 -0.433 2.388 0.745 -0.764 0.205 RESID 147 (E): -2.730 -0.455 2.790 1.245 -1.368 -0.316 RESID 148 (A): -1.850 -0.544 2.006 1.418 -0.320 -0.290 RESID 149 (K): -2.705 -0.222 2.148 0.688 -0.160 -0.282 RESID 150 (K): -0.432 -0.385 3.406 1.918 -1.520 -0.174 RESID 151 (S): -0.275 -0.395 2.438 1.154 -0.268 -0.419 RESID 152 (E): 0.425 -1.133 1.710 2.005 -1.276 -0.206 RESID 153 (A): 0.244 -1.134 2.590 1.250 -1.755 -0.604 RESID 154 (A): -0.738 -0.470 2.144 1.430 -0.147 -0.253 RESID 155 (A): -0.486 -0.082 1.139 0.696 0.801 -0.106 RESID 156 (K): -3.095 0.041 -1.220 0.819 0.241 -0.418 RESID 157 (N): 0.925 0.212 0.675 0.254 0.871 -0.027 RESID 158 (A): 0.011 0.137 1.203 0.886 1.028 -0.072 RESID 159 (G): -0.178 ----- 0.242 0.612 ----- -0.168 RESID 160 (K): 1.552 -0.770 -0.258 0.065 -1.563 -0.545 RESID 161 (A): 1.129 -0.797 0.958 -0.685 0.314 -0.441 RESID 162 (A): 2.552 -0.794 0.920 0.791 -0.188 -0.710 RESID 163 (G): -0.621 ----- 0.391 0.586 ----- -0.812 RESID 164 (K): 2.089 -0.950 0.613 0.499 -1.740 -0.904 RESID 165 (A): 0.632 -0.979 1.934 0.921 -1.155 -0.451 RESID 166 (L): 1.423 -0.365 0.864 -0.758 -2.963 -0.749 RESID 167 (P): ----- -0.321 1.954 0.434 -0.071 ----- RESID 168 (K): 0.894 -0.143 0.503 0.363 0.467 0.129 RESID 169 (T): -0.904 0.003 0.313 -0.077 0.013 -0.245 RESID 170 (S): 0.031 0.115 0.692 0.415 -0.379 -0.067 RESID 171 (A): -0.763 -0.096 1.466 0.574 2.429 -0.400 RESID 172 (V): -0.305 -0.477 1.754 0.902 -1.477 0.420 RESID 173 (K): -2.131 ----- 0.599 1.743 -3.032 -0.211 DATA CS_STAT_INFO N RMS: 2.385 ppm Count: 165 Average Difference: 0.531 +/- 2.332 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 180 Average Difference: 0.121 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.288 ppm Count: 172 Average Difference: -0.777 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 172 Average Difference: -0.189 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 161 Average Difference: 0.067 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 165 Average Difference: 0.108 +/- 0.438 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.517 -1.902 RESID 2 (A): CA 51.931 51.931 51.977 -0.047 RESID 2 (A): CB 19.336 19.336 19.264 0.072 RESID 3 (D): N 119.221 119.221 119.643 -0.422 RESID 3 (D): C 176.000 176.000 174.713 1.287 RESID 3 (D): CA 54.671 54.671 53.690 0.981 RESID 3 (D): CB 41.168 41.168 42.361 -1.193 RESID 3 (D): H 8.604 8.604 8.354 0.250 RESID 4 (E): N 120.721 120.721 120.430 0.291 RESID 4 (E): HA 4.141 4.141 4.645 -0.504 RESID 4 (E): C 176.725 176.725 174.281 2.444 RESID 4 (E): CA 57.192 57.192 56.266 0.926 RESID 4 (E): CB 30.124 30.124 30.573 -0.449 RESID 4 (E): H 8.524 8.524 8.599 -0.075 RESID 5 (A): N 123.768 123.768 127.013 -3.245 RESID 5 (A): HA 4.244 4.244 4.516 -0.272 RESID 5 (A): C 178.450 178.450 176.794 1.656 RESID 5 (A): CA 52.881 52.881 52.478 0.403 RESID 5 (A): CB 19.174 19.174 19.499 -0.325 RESID 5 (A): H 8.381 8.381 8.232 0.149 RESID 6 (T): N 112.206 112.206 116.330 -4.124 RESID 6 (T): HA 4.186 4.186 4.558 -0.372 RESID 6 (T): C 174.868 174.868 174.723 0.145 RESID 6 (T): CA 62.343 62.343 62.097 0.246 RESID 6 (T): CB 69.818 69.818 69.999 -0.181 RESID 6 (T): H 7.993 7.993 7.851 0.142 RESID 7 (D): N 121.490 121.490 124.319 -2.829 RESID 7 (D): HA 4.480 4.480 4.413 0.067 RESID 7 (D): C 176.571 176.571 177.725 -1.154 RESID 7 (D): CA 54.839 54.839 54.919 -0.080 RESID 7 (D): CB 41.138 41.138 41.093 0.045 RESID 7 (D): H 8.213 8.213 8.644 -0.431 RESID 8 (A): N 123.333 123.333 121.625 1.708 RESID 8 (A): HA 4.162 4.162 3.994 0.168 RESID 8 (A): C 178.131 178.131 176.941 1.190 RESID 8 (A): CA 53.132 53.132 53.592 -0.460 RESID 8 (A): CB 19.049 19.049 18.261 0.788 RESID 8 (A): H 8.070 8.070 8.100 -0.030 RESID 9 (A): N 120.874 120.874 120.310 0.564 RESID 9 (A): HA 4.155 4.155 4.471 -0.316 RESID 9 (A): C 178.241 178.241 175.189 3.052 RESID 9 (A): CA 52.936 52.936 51.779 1.157 RESID 9 (A): CB 18.970 18.970 20.157 -1.187 RESID 9 (A): H 8.037 8.037 7.862 0.175 RESID 10 (R): N 118.211 118.211 121.037 -2.826 RESID 10 (R): HA 4.175 4.175 4.501 -0.326 RESID 10 (R): C 176.395 176.395 175.092 1.303 RESID 10 (R): CA 56.349 56.349 55.929 0.420 RESID 10 (R): CB 30.709 30.709 30.353 0.356 RESID 10 (R): H 7.934 7.934 8.606 -0.672 RESID 11 (N): N 118.115 118.115 120.495 -2.380 RESID 11 (N): HA 4.590 4.590 4.811 -0.221 RESID 11 (N): C 175.253 175.253 175.586 -0.333 RESID 11 (N): CA 53.648 53.648 52.600 1.048 RESID 11 (N): CB 38.964 38.964 39.656 -0.692 RESID 11 (N): H 8.199 8.199 8.339 -0.140 RESID 12 (N): N 118.415 118.415 117.654 0.761 RESID 12 (N): HA 4.585 4.585 4.696 -0.111 RESID 12 (N): C 175.165 175.165 174.102 1.063 RESID 12 (N): CA 53.604 53.604 53.226 0.378 RESID 12 (N): CB 38.813 38.813 38.886 -0.073 RESID 12 (N): H 8.303 8.303 8.477 -0.174 RESID 13 (D): N 119.625 119.625 119.631 -0.006 RESID 13 (D): HA 4.481 4.481 4.598 -0.117 RESID 13 (D): C 177.044 177.044 176.871 0.173 RESID 13 (D): CA 54.761 54.761 53.303 1.458 RESID 13 (D): CB 41.221 41.221 42.630 -1.409 RESID 13 (D): H 8.192 8.192 8.050 0.142 RESID 14 (G): N 108.182 108.182 108.015 0.167 RESID 14 (G): C 174.461 174.461 173.431 1.030 RESID 14 (G): CA 45.614 45.614 44.391 1.224 RESID 14 (G): H 8.268 8.268 8.396 -0.128 RESID 15 (A): N 122.474 122.474 123.530 -1.056 RESID 15 (A): HA 4.128 4.128 4.177 -0.049 RESID 15 (A): C 177.988 177.988 177.462 0.526 RESID 15 (A): CA 52.704 52.704 51.280 1.424 RESID 15 (A): CB 19.039 19.039 19.149 -0.110 RESID 15 (A): H 7.961 7.961 7.443 0.518 RESID 16 (Y): N 118.223 118.223 125.915 -7.692 RESID 16 (Y): HA 4.315 4.315 3.864 0.451 RESID 16 (Y): C 176.132 176.132 175.475 0.657 RESID 16 (Y): CA 58.709 58.709 61.407 -2.698 RESID 16 (Y): CB 38.657 38.657 37.765 0.892 RESID 16 (Y): H 7.961 7.961 8.305 -0.344 RESID 17 (Y): N 119.362 119.362 113.684 5.678 RESID 17 (Y): HA 4.322 4.322 4.680 -0.358 RESID 17 (Y): C 175.747 175.747 176.534 -0.787 RESID 17 (Y): CA 58.323 58.323 57.408 0.915 RESID 17 (Y): CB 38.615 38.615 37.893 0.722 RESID 17 (Y): H 7.750 7.750 7.615 0.135 RESID 18 (L): N 121.587 121.587 120.546 1.041 RESID 18 (L): HA 4.121 4.121 4.443 -0.322 RESID 18 (L): C 177.395 177.395 177.749 -0.354 RESID 18 (L): CA 55.495 55.495 56.529 -1.034 RESID 18 (L): CB 42.395 42.395 41.004 1.391 RESID 18 (L): H 7.776 7.776 8.081 -0.305 RESID 19 (Q): N 119.410 119.410 118.539 0.871 RESID 19 (Q): HA 4.178 4.178 4.153 0.025 RESID 19 (Q): C 176.571 176.571 176.769 -0.198 RESID 19 (Q): CA 56.686 56.686 57.975 -1.289 RESID 19 (Q): CB 29.259 29.259 28.649 0.610 RESID 19 (Q): H 8.078 8.078 8.523 -0.445 RESID 20 (T): N 112.828 112.828 109.663 3.165 RESID 20 (T): HA 4.152 4.152 4.445 -0.293 RESID 20 (T): C 174.703 174.703 173.530 1.173 RESID 20 (T): CA 62.225 62.225 60.827 1.398 RESID 20 (T): CB 69.588 69.588 69.546 0.042 RESID 20 (T): H 7.897 7.897 7.471 0.426 RESID 21 (Q): N 120.484 120.484 119.309 1.175 RESID 21 (Q): HA 4.145 4.145 3.947 0.198 RESID 21 (Q): C 175.747 175.747 175.027 0.720 RESID 21 (Q): CA 56.269 56.269 57.143 -0.874 RESID 21 (Q): CB 28.945 28.945 26.865 2.080 RESID 21 (Q): H 8.112 8.112 7.949 0.163 RESID 22 (F): N 119.271 119.271 120.690 -1.419 RESID 22 (F): HA 4.661 4.661 4.357 0.304 RESID 22 (F): C 176.274 176.274 174.950 1.324 RESID 22 (F): CA 57.622 57.622 60.409 -2.787 RESID 22 (F): CB 39.955 39.955 39.568 0.387 RESID 22 (F): H 8.001 8.001 7.836 0.165 RESID 23 (T): N 114.028 114.028 122.687 -8.659 RESID 23 (T): HA 4.184 4.184 3.934 0.249 RESID 23 (T): C 174.659 174.659 173.497 1.162 RESID 23 (T): CA 62.125 62.125 60.633 1.492 RESID 23 (T): CB 69.587 69.587 70.011 -0.424 RESID 23 (T): H 8.236 8.236 7.651 0.585 RESID 24 (N): N 119.156 119.156 121.449 -2.293 RESID 24 (N): HA 4.595 4.595 4.609 -0.014 RESID 24 (N): C 175.769 175.769 174.776 0.993 RESID 24 (N): CA 53.826 53.826 52.304 1.522 RESID 24 (N): CB 38.564 38.564 38.114 0.450 RESID 24 (N): H 8.284 8.284 8.446 -0.162 RESID 25 (A): N 122.503 122.503 125.459 -2.956 RESID 25 (A): HA 3.974 3.974 4.051 -0.077 RESID 25 (A): C 178.549 178.549 178.117 0.432 RESID 25 (A): CA 54.516 54.516 54.038 0.478 RESID 25 (A): CB 18.887 18.887 19.507 -0.620 RESID 25 (A): H 8.131 8.131 7.707 0.424 RESID 26 (D): N 116.807 116.807 119.015 -2.208 RESID 26 (D): HA 4.348 4.348 4.217 0.131 RESID 26 (D): C 178.736 178.736 177.285 1.451 RESID 26 (D): CA 56.785 56.785 57.643 -0.858 RESID 26 (D): CB 40.350 40.350 40.464 -0.114 RESID 26 (D): H 8.246 8.246 8.622 -0.376 RESID 27 (K): N 119.106 119.106 116.823 2.283 RESID 27 (K): HA 4.065 4.065 4.188 -0.123 RESID 27 (K): C 179.450 179.450 178.493 0.957 RESID 27 (K): CA 58.443 58.443 58.485 -0.042 RESID 27 (K): CB 32.115 32.115 31.722 0.393 RESID 27 (K): H 7.906 7.906 8.610 -0.704 RESID 28 (V): N 120.261 120.261 121.049 -0.788 RESID 28 (V): HA 2.804 2.804 3.839 -1.035 RESID 28 (V): C 177.285 177.285 177.460 -0.175 RESID 28 (V): CA 65.637 65.637 65.122 0.515 RESID 28 (V): CB 31.040 31.040 31.472 -0.432 RESID 28 (V): H 7.838 7.838 7.264 0.574 RESID 29 (N): N 117.992 117.992 118.488 -0.496 RESID 29 (N): HA 4.314 4.314 4.290 0.024 RESID 29 (N): C 178.845 178.845 177.373 1.472 RESID 29 (N): CA 56.448 56.448 56.587 -0.138 RESID 29 (N): CB 37.787 37.787 38.544 -0.757 RESID 29 (N): H 8.139 8.139 8.487 -0.348 RESID 30 (E): N 121.014 121.014 120.354 0.660 RESID 30 (E): HA 4.055 4.055 3.900 0.155 RESID 30 (E): C 178.175 178.175 178.231 -0.056 RESID 30 (E): CA 59.604 59.604 59.757 -0.153 RESID 30 (E): CB 29.761 29.761 29.460 0.301 RESID 30 (E): H 7.910 7.910 7.986 -0.076 RESID 31 (Y): N 121.437 121.437 120.579 0.858 RESID 31 (Y): HA 4.245 4.245 4.032 0.213 RESID 31 (Y): C 178.867 178.867 178.156 0.711 RESID 31 (Y): CA 61.653 61.653 61.572 0.081 RESID 31 (Y): CB 38.812 38.812 38.261 0.550 RESID 31 (Y): H 7.610 7.610 7.704 -0.094 RESID 32 (L): N 118.315 118.315 117.300 1.015 RESID 32 (L): HA 3.659 3.659 3.910 -0.251 RESID 32 (L): C 180.153 180.153 178.492 1.661 RESID 32 (L): CA 57.725 57.725 57.194 0.531 RESID 32 (L): CB 41.548 41.548 40.574 0.974 RESID 32 (L): H 8.579 8.579 8.031 0.548 RESID 33 (A): N 121.314 121.314 120.095 1.219 RESID 33 (A): HA 4.114 4.114 3.997 0.117 RESID 33 (A): C 181.548 181.548 180.460 1.088 RESID 33 (A): CA 55.039 55.039 54.480 0.559 RESID 33 (A): CB 17.734 17.734 18.895 -1.161 RESID 33 (A): H 7.953 7.953 7.877 0.076 RESID 34 (Q): N 117.231 117.231 118.107 -0.876 RESID 34 (Q): HA 3.901 3.901 3.993 -0.092 RESID 34 (Q): C 177.615 177.615 178.425 -0.810 RESID 34 (Q): CA 57.749 57.749 58.217 -0.468 RESID 34 (Q): CB 28.378 28.378 28.279 0.099 RESID 34 (Q): H 8.070 8.070 7.919 0.151 RESID 35 (H): N 111.918 111.918 117.905 -5.987 RESID 35 (H): HA 4.732 4.732 4.281 0.451 RESID 35 (H): C 173.934 173.934 175.750 -1.816 RESID 35 (H): CA 55.347 55.347 56.744 -1.397 RESID 35 (H): CB 28.086 28.086 29.581 -1.494 RESID 35 (H): H 7.256 7.256 8.207 -0.951 RESID 36 (D): N 121.473 121.473 121.186 0.287 RESID 36 (D): HA 4.121 4.121 4.395 -0.274 RESID 36 (D): C 177.164 177.164 177.970 -0.806 RESID 36 (D): CA 59.222 59.222 58.034 1.188 RESID 36 (D): CB 43.886 43.886 40.727 3.159 RESID 36 (D): H 7.094 7.094 7.465 -0.371 RESID 37 (G): N 103.875 103.875 106.908 -3.033 RESID 37 (G): C 177.395 177.395 175.856 1.539 RESID 37 (G): CA 47.485 47.485 47.024 0.461 RESID 37 (G): H 8.736 8.736 8.077 0.659 RESID 38 (E): N 122.558 122.558 122.467 0.091 RESID 38 (E): HA 4.074 4.074 4.058 0.016 RESID 38 (E): C 179.417 179.417 178.835 0.582 RESID 38 (E): CA 59.354 59.354 58.858 0.496 RESID 38 (E): CB 29.799 29.799 29.476 0.323 RESID 38 (E): H 7.783 7.783 7.541 0.242 RESID 39 (I): N 121.413 121.413 120.535 0.878 RESID 39 (I): HA 3.246 3.246 3.566 -0.320 RESID 39 (I): C 178.417 178.417 178.209 0.208 RESID 39 (I): CA 65.046 65.046 65.499 -0.453 RESID 39 (I): CB 37.715 37.715 37.679 0.036 RESID 39 (I): H 8.047 8.047 8.135 -0.088 RESID 40 (R): N 117.064 117.064 120.018 -2.954 RESID 40 (R): HA 3.969 3.969 4.016 -0.047 RESID 40 (R): C 179.021 179.021 178.418 0.603 RESID 40 (R): CA 60.849 60.849 59.435 1.414 RESID 40 (R): CB 29.979 29.979 30.248 -0.269 RESID 40 (R): H 8.510 8.510 8.592 -0.082 RESID 41 (A): N 120.884 120.884 122.182 -1.298 RESID 41 (A): HA 4.117 4.117 4.182 -0.065 RESID 41 (A): C 180.823 180.823 179.740 1.083 RESID 41 (A): CA 55.068 55.068 55.120 -0.052 RESID 41 (A): CB 18.045 18.045 18.120 -0.075 RESID 41 (A): H 7.915 7.915 8.065 -0.150 RESID 42 (E): N 118.623 118.623 119.793 -1.170 RESID 42 (E): HA 4.024 4.024 4.103 -0.079 RESID 42 (E): C 180.285 180.285 178.776 1.509 RESID 42 (E): CA 59.843 59.843 58.549 1.294 RESID 42 (E): CB 29.767 29.767 29.324 0.443 RESID 42 (E): H 7.933 7.933 8.657 -0.724 RESID 43 (A): N 122.509 122.509 121.290 1.219 RESID 43 (A): HA 3.763 3.763 4.062 -0.299 RESID 43 (A): C 178.357 178.357 179.429 -1.072 RESID 43 (A): CA 55.406 55.406 54.903 0.503 RESID 43 (A): CB 17.269 17.269 18.480 -1.211 RESID 43 (A): H 8.434 8.434 8.268 0.166 RESID 44 (A): N 114.523 114.523 120.393 -5.870 RESID 44 (A): HA 4.188 4.188 4.231 -0.043 RESID 44 (A): C 177.416 177.416 178.527 -1.111 RESID 44 (A): CA 53.799 53.799 54.355 -0.556 RESID 44 (A): CB 18.670 18.670 19.095 -0.425 RESID 44 (A): H 7.932 7.932 7.736 0.196 RESID 45 (A): N 115.713 115.713 118.905 -3.192 RESID 45 (A): HA 4.235 4.235 4.373 -0.138 RESID 45 (A): C 177.641 177.641 177.581 0.060 RESID 45 (A): CA 51.118 51.118 52.307 -1.190 RESID 45 (A): CB 19.204 19.204 19.057 0.147 RESID 45 (A): H 7.090 7.090 7.612 -0.522 RESID 46 (D): N 123.519 123.519 120.680 2.839 RESID 46 (D): HA 4.644 4.644 4.652 -0.008 RESID 46 (D): C 175.984 175.984 176.253 -0.269 RESID 46 (D): CA 52.811 52.811 52.783 0.028 RESID 46 (D): CB 43.436 43.436 42.368 1.068 RESID 46 (D): H 7.418 7.418 7.528 -0.110 RESID 47 (P): HA 4.119 4.119 4.295 -0.176 RESID 47 (P): C 179.417 179.417 178.063 1.354 RESID 47 (P): CA 65.717 65.717 65.295 0.422 RESID 47 (P): CB 32.289 32.289 31.988 0.301 RESID 48 (A): N 119.935 119.935 120.305 -0.370 RESID 48 (A): HA 4.208 4.208 4.185 0.023 RESID 48 (A): C 181.410 181.410 179.799 1.611 RESID 48 (A): CA 55.188 55.188 55.180 0.008 RESID 48 (A): CB 18.165 18.165 18.343 -0.178 RESID 48 (A): H 8.562 8.562 8.699 -0.137 RESID 49 (V): N 121.702 121.702 119.408 2.294 RESID 49 (V): HA 3.459 3.459 3.805 -0.346 RESID 49 (V): C 177.604 177.604 178.136 -0.532 RESID 49 (V): CA 66.655 66.655 66.554 0.101 RESID 49 (V): CB 31.400 31.400 32.152 -0.752 RESID 49 (V): H 7.719 7.719 7.535 0.184 RESID 50 (V): N 120.070 120.070 118.579 1.491 RESID 50 (V): HA 3.598 3.598 3.736 -0.138 RESID 50 (V): C 180.131 180.131 177.356 2.775 RESID 50 (V): CA 66.686 66.686 66.256 0.430 RESID 50 (V): CB 32.437 32.437 30.511 1.926 RESID 50 (V): H 8.386 8.386 8.176 0.210 RESID 51 (A): N 120.237 120.237 122.413 -2.176 RESID 51 (A): HA 4.183 4.183 3.962 0.221 RESID 51 (A): C 180.713 180.713 179.297 1.416 RESID 51 (A): CA 55.171 55.171 55.265 -0.094 RESID 51 (A): CB 18.139 18.139 17.975 0.164 RESID 51 (A): H 7.875 7.875 8.098 -0.223 RESID 52 (A): N 121.575 121.575 120.754 0.821 RESID 52 (A): HA 4.192 4.192 4.053 0.139 RESID 52 (A): C 181.021 181.021 179.657 1.364 RESID 52 (A): CA 54.992 54.992 55.260 -0.268 RESID 52 (A): CB 18.272 18.272 18.238 0.034 RESID 52 (A): H 7.869 7.869 8.341 -0.472 RESID 53 (K): N 122.648 122.648 119.365 3.283 RESID 53 (K): HA 3.598 3.598 3.823 -0.225 RESID 53 (K): C 177.472 177.472 178.476 -1.004 RESID 53 (K): CA 57.958 57.958 58.684 -0.726 RESID 53 (K): CB 32.140 32.140 32.348 -0.208 RESID 53 (K): H 9.412 9.412 8.143 1.269 RESID 54 (A): N 120.764 120.764 121.220 -0.456 RESID 54 (A): HA 4.112 4.112 3.990 0.122 RESID 54 (A): C 181.109 181.109 178.876 2.233 RESID 54 (A): CA 55.138 55.138 54.793 0.345 RESID 54 (A): CB 17.587 17.587 18.359 -0.772 RESID 54 (A): H 7.955 7.955 7.861 0.094 RESID 55 (A): N 118.857 118.857 120.190 -1.333 RESID 55 (A): HA 4.028 4.028 4.119 -0.091 RESID 55 (A): C 179.977 179.977 179.876 0.101 RESID 55 (A): CA 54.770 54.770 54.382 0.388 RESID 55 (A): CB 17.872 17.872 18.721 -0.849 RESID 55 (A): H 7.454 7.454 7.725 -0.271 RESID 56 (L): N 119.374 119.374 120.181 -0.807 RESID 56 (L): HA 3.925 3.925 3.973 -0.048 RESID 56 (L): C 178.560 178.560 178.823 -0.263 RESID 56 (L): CA 57.096 57.096 57.672 -0.576 RESID 56 (L): CB 42.435 42.435 41.632 0.803 RESID 56 (L): H 7.444 7.444 8.225 -0.781 RESID 57 (D): N 117.939 117.939 118.533 -0.594 RESID 57 (D): HA 4.269 4.269 4.491 -0.222 RESID 57 (D): C 177.197 177.197 176.917 0.280 RESID 57 (D): CA 56.512 56.512 56.185 0.327 RESID 57 (D): CB 40.248 40.248 40.667 -0.419 RESID 57 (D): H 8.571 8.571 8.211 0.360 RESID 58 (A): N 118.195 118.195 120.618 -2.423 RESID 58 (A): HA 4.289 4.289 4.483 -0.194 RESID 58 (A): C 177.791 177.791 177.380 0.411 RESID 58 (A): CA 52.388 52.388 52.777 -0.389 RESID 58 (A): CB 19.512 19.512 20.822 -1.310 RESID 58 (A): H 7.130 7.130 7.855 -0.725 RESID 59 (V): N 116.828 116.828 119.497 -2.669 RESID 59 (V): HA 4.257 4.257 4.439 -0.182 RESID 59 (V): C 175.121 175.121 174.966 0.155 RESID 59 (V): CA 61.509 61.509 61.031 0.478 RESID 59 (V): CB 33.248 33.248 32.243 1.004 RESID 59 (V): H 7.439 7.439 7.532 -0.093 RESID 60 (E): N 123.427 123.427 122.665 0.762 RESID 60 (E): HA 4.213 4.213 4.446 -0.233 RESID 60 (E): C 178.076 178.076 177.734 0.342 RESID 60 (E): CA 56.537 56.537 56.813 -0.276 RESID 60 (E): CB 30.744 30.744 30.174 0.570 RESID 60 (E): H 8.357 8.357 7.952 0.405 RESID 61 (G): N 110.054 110.054 105.517 4.537 RESID 61 (G): C 175.055 175.055 174.413 0.642 RESID 61 (G): CA 46.225 46.225 44.864 1.361 RESID 61 (G): H 8.602 8.602 8.515 0.087 RESID 62 (G): N 108.000 108.000 106.660 1.340 RESID 62 (G): C 174.824 174.824 174.410 0.414 RESID 62 (G): CA 45.087 45.087 44.718 0.369 RESID 62 (G): H 7.848 7.848 7.620 0.228 RESID 63 (S): N 114.523 114.523 114.963 -0.440 RESID 63 (S): HA 4.418 4.418 4.143 0.275 RESID 63 (S): C 176.780 176.780 176.588 0.192 RESID 63 (S): CA 58.663 58.663 58.411 0.252 RESID 63 (S): CB 64.310 64.310 64.230 0.080 RESID 63 (S): H 7.806 7.806 7.597 0.209 RESID 64 (H): HA 4.446 4.446 4.298 0.148 RESID 64 (H): C 175.604 175.604 177.387 -1.783 RESID 64 (H): CA 58.333 58.333 58.949 -0.616 RESID 64 (H): CB 28.833 28.833 29.862 -1.029 RESID 65 (N): N 114.784 114.784 116.400 -1.616 RESID 65 (N): HA 4.789 4.789 4.757 0.032 RESID 65 (N): C 175.329 175.329 175.854 -0.525 RESID 65 (N): CA 53.019 53.019 52.657 0.362 RESID 65 (N): CB 38.141 38.141 38.601 -0.460 RESID 65 (N): H 8.389 8.389 7.986 0.403 RESID 66 (Y): N 120.287 120.287 122.104 -1.817 RESID 66 (Y): HA 3.748 3.748 4.435 -0.687 RESID 66 (Y): C 176.527 176.527 177.709 -1.182 RESID 66 (Y): CA 62.672 62.672 61.644 1.028 RESID 66 (Y): CB 38.904 38.904 38.416 0.488 RESID 66 (Y): H 7.662 7.662 8.190 -0.528 RESID 67 (G): N 103.685 103.685 104.846 -1.161 RESID 67 (G): C 177.252 177.252 175.975 1.277 RESID 67 (G): CA 47.363 47.363 46.965 0.398 RESID 67 (G): H 8.668 8.668 8.616 0.052 RESID 68 (E): N 121.489 121.489 122.380 -0.891 RESID 68 (E): HA 4.047 4.047 4.108 -0.061 RESID 68 (E): C 179.516 179.516 179.225 0.291 RESID 68 (E): CA 59.342 59.342 59.310 0.032 RESID 68 (E): CB 29.630 29.630 29.613 0.017 RESID 68 (E): H 7.883 7.883 7.697 0.186 RESID 69 (V): N 119.841 119.841 118.156 1.685 RESID 69 (V): HA 3.759 3.759 3.720 0.039 RESID 69 (V): C 179.768 179.768 177.904 1.864 RESID 69 (V): CA 65.695 65.695 66.262 -0.567 RESID 69 (V): CB 31.470 31.470 30.549 0.921 RESID 69 (V): H 7.784 7.784 8.180 -0.396 RESID 70 (K): N 123.640 123.640 120.819 2.821 RESID 70 (K): HA 3.869 3.869 3.921 -0.052 RESID 70 (K): C 178.263 178.263 178.437 -0.174 RESID 70 (K): CA 60.013 60.013 59.269 0.744 RESID 70 (K): CB 32.220 32.220 31.997 0.223 RESID 70 (K): H 8.674 8.674 8.221 0.453 RESID 71 (A): N 120.115 120.115 121.513 -1.398 RESID 71 (A): HA 4.108 4.108 4.055 0.053 RESID 71 (A): C 181.044 181.044 179.624 1.420 RESID 71 (A): CA 55.051 55.051 55.126 -0.075 RESID 71 (A): CB 17.915 17.915 18.126 -0.211 RESID 71 (A): H 7.993 7.993 8.040 -0.047 RESID 72 (A): N 120.161 120.161 121.272 -1.111 RESID 72 (A): HA 4.127 4.127 4.068 0.059 RESID 72 (A): C 181.120 181.120 179.269 1.851 RESID 72 (A): CA 54.873 54.873 54.953 -0.080 RESID 72 (A): CB 17.974 17.974 18.258 -0.284 RESID 72 (A): H 7.849 7.849 8.395 -0.546 RESID 73 (Y): N 120.300 120.300 120.332 -0.032 RESID 73 (Y): HA 4.152 4.152 4.089 0.063 RESID 73 (Y): C 176.011 176.011 177.763 -1.752 RESID 73 (Y): CA 61.419 61.419 61.184 0.235 RESID 73 (Y): CB 37.911 37.911 38.285 -0.374 RESID 73 (Y): H 7.766 7.766 8.527 -0.761 RESID 74 (E): N 118.837 118.837 118.636 0.201 RESID 74 (E): HA 3.505 3.505 3.644 -0.139 RESID 74 (E): C 179.329 179.329 178.898 0.431 RESID 74 (E): CA 59.521 59.521 59.557 -0.036 RESID 74 (E): CB 28.934 28.934 29.578 -0.644 RESID 74 (E): H 8.403 8.403 8.162 0.241 RESID 75 (A): N 119.568 119.568 122.617 -3.049 RESID 75 (A): HA 4.102 4.102 3.950 0.152 RESID 75 (A): C 180.230 180.230 179.377 0.853 RESID 75 (A): CA 55.079 55.079 55.431 -0.352 RESID 75 (A): CB 17.973 17.973 18.277 -0.304 RESID 75 (A): H 8.164 8.164 8.506 -0.342 RESID 76 (A): N 120.251 120.251 121.480 -1.229 RESID 76 (A): HA 4.019 4.019 4.127 -0.108 RESID 76 (A): C 180.922 180.922 179.357 1.565 RESID 76 (A): CA 55.079 55.079 54.875 0.204 RESID 76 (A): CB 17.210 17.210 18.392 -1.183 RESID 76 (A): H 7.789 7.789 8.139 -0.350 RESID 77 (F): N 119.554 119.554 119.716 -0.162 RESID 77 (F): HA 3.708 3.708 4.097 -0.389 RESID 77 (F): C 176.659 176.659 176.871 -0.212 RESID 77 (F): CA 62.432 62.432 61.137 1.295 RESID 77 (F): CB 38.440 38.440 39.194 -0.754 RESID 77 (F): H 8.973 8.973 8.528 0.445 RESID 78 (N): N 117.251 117.251 117.808 -0.557 RESID 78 (N): HA 4.269 4.269 4.184 0.085 RESID 78 (N): C 177.890 177.890 177.365 0.525 RESID 78 (N): CA 56.710 56.710 56.393 0.317 RESID 78 (N): CB 38.200 38.200 37.823 0.377 RESID 78 (N): H 8.570 8.570 8.492 0.078 RESID 79 (N): N 116.886 116.886 119.239 -2.353 RESID 79 (N): HA 4.403 4.403 4.393 0.010 RESID 79 (N): C 177.944 177.944 177.279 0.665 RESID 79 (N): CA 56.388 56.388 56.541 -0.153 RESID 79 (N): CB 38.474 38.474 38.622 -0.148 RESID 79 (N): H 8.024 8.024 8.523 -0.499 RESID 80 (A): N 122.968 122.968 123.087 -0.119 RESID 80 (A): HA 4.150 4.150 3.989 0.161 RESID 80 (A): C 179.021 179.021 179.172 -0.151 RESID 80 (A): CA 55.167 55.167 55.134 0.033 RESID 80 (A): CB 19.622 19.622 18.358 1.264 RESID 80 (A): H 7.822 7.822 8.313 -0.491 RESID 81 (F): N 118.985 118.985 119.481 -0.496 RESID 81 (F): HA 3.524 3.524 3.986 -0.462 RESID 81 (F): C 176.967 176.967 177.499 -0.532 RESID 81 (F): CA 61.517 61.517 60.679 0.838 RESID 81 (F): CB 39.290 39.290 38.699 0.591 RESID 81 (F): H 9.153 9.153 8.449 0.704 RESID 82 (N): N 115.838 115.838 117.981 -2.143 RESID 82 (N): HA 4.117 4.117 4.108 0.009 RESID 82 (N): C 177.549 177.549 177.268 0.281 RESID 82 (N): CA 56.567 56.567 56.381 0.186 RESID 82 (N): CB 38.339 38.339 38.424 -0.085 RESID 82 (N): H 8.107 8.107 8.443 -0.336 RESID 83 (A): N 121.943 121.943 123.248 -1.305 RESID 83 (A): HA 4.124 4.124 3.982 0.142 RESID 83 (A): C 181.340 181.340 179.721 1.619 RESID 83 (A): CA 55.554 55.554 55.317 0.237 RESID 83 (A): CB 18.162 18.162 18.242 -0.080 RESID 83 (A): H 7.657 7.657 8.174 -0.517 RESID 84 (V): N 120.288 120.288 118.848 1.440 RESID 84 (V): HA 3.581 3.581 3.654 -0.073 RESID 84 (V): C 178.747 178.747 178.178 0.569 RESID 84 (V): CA 66.871 66.871 66.528 0.343 RESID 84 (V): CB 31.289 31.289 30.916 0.373 RESID 84 (V): H 8.543 8.543 8.550 -0.007 RESID 85 (R): N 120.392 120.392 119.357 1.035 RESID 85 (R): HA 3.524 3.524 3.767 -0.243 RESID 85 (R): C 178.340 178.340 178.112 0.228 RESID 85 (R): CA 60.834 60.834 59.503 1.331 RESID 85 (R): CB 29.877 29.877 29.224 0.654 RESID 85 (R): H 8.720 8.720 8.014 0.706 RESID 86 (N): N 115.109 115.109 118.942 -3.833 RESID 86 (N): HA 4.349 4.349 4.324 0.025 RESID 86 (N): C 177.923 177.923 177.237 0.686 RESID 86 (N): CA 56.539 56.539 56.672 -0.133 RESID 86 (N): CB 38.013 38.013 38.252 -0.239 RESID 86 (N): H 7.892 7.892 8.603 -0.711 RESID 87 (K): N 120.739 120.739 120.098 0.641 RESID 87 (K): HA 4.061 4.061 3.968 0.093 RESID 87 (K): C 179.724 179.724 178.909 0.815 RESID 87 (K): CA 59.869 59.869 59.624 0.245 RESID 87 (K): CB 31.714 31.714 32.370 -0.656 RESID 87 (K): H 7.687 7.687 8.171 -0.484 RESID 88 (Y): N 120.461 120.461 119.845 0.616 RESID 88 (Y): HA 3.998 3.998 4.107 -0.109 RESID 88 (Y): C 178.911 178.911 177.952 0.959 RESID 88 (Y): CA 62.794 62.794 62.372 0.422 RESID 88 (Y): CB 38.270 38.270 38.344 -0.074 RESID 88 (Y): H 8.418 8.418 8.375 0.043 RESID 89 (V): N 120.906 120.906 118.202 2.704 RESID 89 (V): HA 3.460 3.460 2.967 0.493 RESID 89 (V): C 178.153 178.153 177.664 0.489 RESID 89 (V): CA 67.787 67.787 65.662 2.125 RESID 89 (V): CB 31.781 31.781 31.016 0.765 RESID 89 (V): H 8.651 8.651 8.372 0.279 RESID 90 (Q): N 117.370 117.370 118.853 -1.483 RESID 90 (Q): HA 3.946 3.946 4.144 -0.198 RESID 90 (Q): C 179.230 179.230 179.027 0.203 RESID 90 (Q): CA 59.095 59.095 59.454 -0.359 RESID 90 (Q): CB 28.013 28.013 28.160 -0.147 RESID 90 (Q): H 7.920 7.920 8.526 -0.606 RESID 91 (R): N 119.216 119.216 117.345 1.871 RESID 91 (R): HA 3.935 3.935 4.049 -0.114 RESID 91 (R): C 178.845 178.845 178.249 0.596 RESID 91 (R): CA 59.041 59.041 58.974 0.067 RESID 91 (R): CB 30.174 30.174 30.184 -0.010 RESID 91 (R): H 7.842 7.842 7.874 -0.032 RESID 92 (F): N 120.877 120.877 119.793 1.084 RESID 92 (F): HA 3.672 3.672 4.391 -0.719 RESID 92 (F): C 177.890 177.890 176.724 1.166 RESID 92 (F): CA 61.095 61.095 60.316 0.779 RESID 92 (F): CB 38.939 38.939 39.781 -0.842 RESID 92 (F): H 8.154 8.154 8.008 0.146 RESID 93 (Q): N 116.618 116.618 119.200 -2.582 RESID 93 (Q): HA 3.816 3.816 3.592 0.224 RESID 93 (Q): C 177.769 177.769 177.496 0.273 RESID 93 (Q): CA 57.915 57.915 58.523 -0.608 RESID 93 (Q): CB 28.344 28.344 28.511 -0.167 RESID 93 (Q): H 8.371 8.371 8.755 -0.384 RESID 94 (A): N 119.167 119.167 119.902 -0.735 RESID 94 (A): HA 4.081 4.081 4.150 -0.069 RESID 94 (A): C 179.065 179.065 177.162 1.903 RESID 94 (A): CA 53.947 53.947 53.144 0.803 RESID 94 (A): CB 18.723 18.723 17.956 0.767 RESID 94 (A): H 7.665 7.665 8.367 -0.702 RESID 95 (T): N 109.028 109.028 115.457 -6.429 RESID 95 (T): HA 4.022 4.022 4.635 -0.613 RESID 95 (T): C 175.022 175.022 175.158 -0.136 RESID 95 (T): CA 63.130 63.130 63.707 -0.577 RESID 95 (T): CB 69.716 69.716 69.548 0.168 RESID 95 (T): H 7.414 7.414 7.700 -0.286 RESID 96 (Y): N 120.700 120.700 121.568 -0.868 RESID 96 (Y): HA 4.173 4.173 4.255 -0.082 RESID 96 (Y): C 175.758 175.758 176.649 -0.891 RESID 96 (Y): CA 58.662 58.662 59.795 -1.133 RESID 96 (Y): CB 38.425 38.425 36.679 1.746 RESID 96 (Y): H 7.593 7.593 8.339 -0.746 RESID 97 (N): N 118.895 118.895 118.887 0.008 RESID 97 (N): HA 4.495 4.495 4.548 -0.053 RESID 97 (N): C 174.879 174.879 176.630 -1.751 RESID 97 (N): CA 53.038 53.038 54.315 -1.277 RESID 97 (N): CB 38.883 38.883 38.343 0.540 RESID 97 (N): H 7.880 7.880 7.688 0.192 RESID 98 (N): N 118.142 118.142 116.536 1.606 RESID 98 (N): HA 4.517 4.517 4.301 0.216 RESID 98 (N): C 175.242 175.242 174.568 0.674 RESID 98 (N): CA 53.241 53.241 55.131 -1.890 RESID 98 (N): CB 38.891 38.891 37.925 0.966 RESID 98 (N): H 8.049 8.049 8.225 -0.176 RESID 99 (A): N 123.158 123.158 119.345 3.813 RESID 99 (A): HA 4.221 4.221 4.572 -0.351 RESID 99 (A): C 178.318 178.318 177.971 0.347 RESID 99 (A): CA 53.033 53.033 52.738 0.295 RESID 99 (A): CB 19.190 19.190 19.896 -0.706 RESID 99 (A): H 8.074 8.074 7.983 0.091 RESID 100 (T): N 111.603 111.603 115.090 -3.487 RESID 100 (T): HA 4.185 4.185 4.231 -0.046 RESID 100 (T): C 175.165 175.165 174.738 0.427 RESID 100 (T): CA 62.241 62.241 62.040 0.201 RESID 100 (T): CB 69.704 69.704 69.390 0.314 RESID 100 (T): H 7.962 7.962 8.114 -0.152 RESID 101 (E): N 121.750 121.750 119.256 2.494 RESID 101 (E): HA 4.189 4.189 3.965 0.224 RESID 101 (E): C 176.802 176.802 176.000 0.802 RESID 101 (E): CA 56.896 56.896 58.064 -1.168 RESID 101 (E): CB 30.091 30.091 29.660 0.431 RESID 101 (E): H 8.222 8.222 8.094 0.128 RESID 102 (Q): N 119.603 119.603 118.487 1.116 RESID 102 (Q): HA 4.151 4.151 4.361 -0.210 RESID 102 (Q): C 176.318 176.318 176.510 -0.192 RESID 102 (Q): CA 56.038 56.038 56.346 -0.308 RESID 102 (Q): CB 29.479 29.479 30.647 -1.168 RESID 102 (Q): H 8.223 8.223 8.322 -0.099 RESID 103 (E): N 120.937 120.937 119.438 1.499 RESID 103 (E): HA 4.139 4.139 3.982 0.157 RESID 103 (E): C 177.252 177.252 175.819 1.433 RESID 103 (E): CA 57.052 57.052 57.727 -0.675 RESID 103 (E): CB 30.312 30.312 29.180 1.133 RESID 103 (E): H 8.300 8.300 9.207 -0.907 RESID 104 (G): N 108.984 108.984 103.487 5.497 RESID 104 (G): C 174.319 174.319 174.918 -0.599 RESID 104 (G): CA 45.491 45.491 45.147 0.344 RESID 104 (G): H 8.362 8.362 8.103 0.259 RESID 105 (K): N 119.978 119.978 119.339 0.639 RESID 105 (K): HA 4.265 4.265 3.885 0.380 RESID 105 (K): C 176.714 176.714 175.855 0.859 RESID 105 (K): CA 56.271 56.271 57.285 -1.014 RESID 105 (K): CB 33.275 33.275 32.862 0.413 RESID 105 (K): H 7.994 7.994 7.552 0.442 RESID 106 (T): N 114.432 114.432 113.418 1.014 RESID 106 (T): HA 4.205 4.205 4.282 -0.077 RESID 106 (T): C 174.055 174.055 173.938 0.117 RESID 106 (T): CA 61.841 61.841 63.160 -1.319 RESID 106 (T): CB 69.768 69.768 69.814 -0.046 RESID 106 (T): H 8.030 8.030 7.759 0.271 RESID 107 (Y): N 122.272 122.272 120.919 1.353 RESID 107 (Y): HA 4.506 4.506 5.102 -0.596 RESID 107 (Y): C 175.340 175.340 174.397 0.943 RESID 107 (Y): CA 57.651 57.651 54.526 3.126 RESID 107 (Y): CB 39.115 39.115 36.211 2.904 RESID 107 (Y): H 8.157 8.157 7.389 0.768 RESID 108 (I): N 123.219 123.219 121.006 2.213 RESID 108 (I): HA 3.988 3.988 4.591 -0.603 RESID 108 (I): C 175.857 175.857 174.412 1.445 RESID 108 (I): CA 60.583 60.583 60.223 0.360 RESID 108 (I): CB 39.016 39.016 41.906 -2.890 RESID 108 (I): H 8.039 8.039 7.308 0.731 RESID 109 (Q): N 124.364 124.364 123.365 0.999 RESID 109 (Q): HA 4.105 4.105 4.637 -0.532 RESID 109 (Q): C 176.494 176.494 173.891 2.603 RESID 109 (Q): CA 56.295 56.295 54.635 1.660 RESID 109 (Q): CB 29.114 29.114 30.914 -1.800 RESID 109 (Q): H 8.351 8.351 8.465 -0.114 RESID 110 (G): N 110.412 110.412 108.099 2.313 RESID 110 (G): C 173.945 173.945 172.787 1.158 RESID 110 (G): CA 45.280 45.280 45.440 -0.160 RESID 110 (G): H 8.393 8.393 8.391 0.002 RESID 111 (E): N 119.844 119.844 121.542 -1.698 RESID 111 (E): HA 4.364 4.364 4.696 -0.332 RESID 111 (E): C 176.835 176.835 174.987 1.848 RESID 111 (E): CA 56.102 56.102 55.258 0.844 RESID 111 (E): CB 31.042 31.042 32.765 -1.723 RESID 111 (E): H 8.048 8.048 8.498 -0.450 RESID 112 (T): N 115.918 115.918 111.466 4.452 RESID 112 (T): HA 4.542 4.542 4.789 -0.247 RESID 112 (T): C 173.604 173.604 172.842 0.762 RESID 112 (T): CA 59.839 59.839 59.309 0.530 RESID 112 (T): CB 68.958 68.958 70.543 -1.585 RESID 112 (T): H 8.316 8.316 8.125 0.191 RESID 113 (P): HA 4.245 4.245 4.395 -0.150 RESID 113 (P): C 178.355 178.355 178.322 0.033 RESID 113 (P): CA 64.445 64.445 64.910 -0.465 RESID 113 (P): CB 31.900 31.900 32.035 -0.136 RESID 114 (E): N 117.729 117.729 118.410 -0.681 RESID 114 (E): HA 4.044 4.044 4.111 -0.067 RESID 114 (E): C 178.505 178.505 179.057 -0.552 RESID 114 (E): CA 58.862 58.862 59.396 -0.534 RESID 114 (E): CB 29.464 29.464 28.536 0.928 RESID 114 (E): H 8.486 8.486 8.849 -0.363 RESID 115 (Q): N 120.000 120.000 119.809 0.191 RESID 115 (Q): HA 4.073 4.073 4.082 -0.009 RESID 115 (Q): C 177.747 177.747 177.950 -0.203 RESID 115 (Q): CA 57.373 57.373 58.851 -1.478 RESID 115 (Q): CB 28.959 28.959 28.483 0.476 RESID 115 (Q): H 7.950 7.950 7.501 0.449 RESID 116 (A): N 123.137 123.137 121.190 1.947 RESID 116 (A): HA 4.054 4.054 3.972 0.082 RESID 116 (A): C 179.219 179.219 179.474 -0.255 RESID 116 (A): CA 54.150 54.150 55.216 -1.066 RESID 116 (A): CB 18.688 18.688 18.229 0.459 RESID 116 (A): H 8.308 8.308 7.517 0.791 RESID 117 (N): N 115.870 115.870 117.485 -1.615 RESID 117 (N): HA 4.493 4.493 4.464 0.029 RESID 117 (N): C 176.252 176.252 177.730 -1.478 RESID 117 (N): CA 54.662 54.662 56.019 -1.357 RESID 117 (N): CB 38.772 38.772 38.557 0.215 RESID 117 (N): H 8.216 8.216 8.340 -0.124 RESID 118 (A): N 121.741 121.741 122.478 -0.737 RESID 118 (A): HA 4.086 4.086 4.154 -0.068 RESID 118 (A): C 179.153 179.153 179.539 -0.386 RESID 118 (A): CA 54.154 54.154 54.512 -0.358 RESID 118 (A): CB 18.741 18.741 18.354 0.387 RESID 118 (A): H 7.852 7.852 7.964 -0.112 RESID 119 (R): N 117.528 117.528 117.484 0.044 RESID 119 (R): HA 4.014 4.014 4.125 -0.111 RESID 119 (R): C 177.593 177.593 178.610 -1.017 RESID 119 (R): CA 58.086 58.086 57.897 0.189 RESID 119 (R): CB 30.387 30.387 29.915 0.472 RESID 119 (R): H 7.897 7.897 7.626 0.271 RESID 120 (Y): N 119.079 119.079 121.857 -2.778 RESID 120 (Y): HA 4.347 4.347 4.147 0.200 RESID 120 (Y): C 176.549 176.549 175.701 0.848 RESID 120 (Y): CA 59.157 59.157 61.509 -2.352 RESID 120 (Y): CB 38.425 38.425 38.504 -0.079 RESID 120 (Y): H 7.861 7.861 8.106 -0.245 RESID 121 (L): N 120.192 120.192 111.740 8.452 RESID 121 (L): HA 4.036 4.036 4.588 -0.552 RESID 121 (L): C 178.076 178.076 177.271 0.805 RESID 121 (L): CA 55.859 55.859 54.609 1.250 RESID 121 (L): CB 42.330 42.330 40.704 1.626 RESID 121 (L): H 7.906 7.906 7.906 -0.000 RESID 122 (K): N 119.592 119.592 123.045 -3.453 RESID 122 (K): HA 4.107 4.107 4.307 -0.200 RESID 122 (K): C 177.076 177.076 175.782 1.294 RESID 122 (K): CA 57.162 57.162 56.339 0.823 RESID 122 (K): CB 32.829 32.829 31.501 1.328 RESID 122 (K): H 7.837 7.837 7.790 0.047 RESID 123 (R): N 120.579 120.579 119.112 1.467 RESID 123 (R): HA 4.205 4.205 4.446 -0.241 RESID 123 (R): C 177.000 177.000 174.791 2.209 RESID 123 (R): CA 56.805 56.805 56.030 0.775 RESID 123 (R): CB 30.714 30.714 32.252 -1.538 RESID 123 (R): H 7.963 7.963 7.522 0.441 RESID 124 (V): N 119.201 119.201 121.937 -2.736 RESID 124 (V): HA 3.972 3.972 4.506 -0.534 RESID 124 (V): C 177.109 177.109 176.823 0.286 RESID 124 (V): CA 62.807 62.807 61.686 1.121 RESID 124 (V): CB 32.573 32.573 31.754 0.819 RESID 124 (V): H 8.021 8.021 8.426 -0.405 RESID 125 (G): N 110.920 110.920 111.500 -0.580 RESID 125 (G): C 174.121 174.121 175.049 -0.928 RESID 125 (G): CA 45.477 45.477 45.246 0.231 RESID 125 (G): H 8.232 8.232 8.521 -0.289 RESID 126 (A): N 122.742 122.742 123.049 -0.307 RESID 126 (A): HA 4.200 4.200 3.912 0.288 RESID 126 (A): C 177.835 177.835 176.662 1.173 RESID 126 (A): CA 52.604 52.604 52.815 -0.211 RESID 126 (A): CB 19.365 19.365 17.485 1.880 RESID 126 (A): H 7.975 7.975 7.942 0.033 RESID 127 (A): N 121.841 121.841 123.474 -1.633 RESID 127 (A): HA 4.167 4.167 4.462 -0.295 RESID 127 (A): C 177.747 177.747 175.700 2.047 RESID 127 (A): CA 52.630 52.630 51.587 1.043 RESID 127 (A): CB 19.223 19.223 20.515 -1.292 RESID 127 (A): H 8.167 8.167 8.104 0.063 RESID 128 (N): N 116.418 116.418 118.488 -2.070 RESID 128 (N): HA 4.583 4.583 4.460 0.123 RESID 128 (N): C 175.131 175.131 174.343 0.788 RESID 128 (N): CA 53.322 53.322 53.252 0.070 RESID 128 (N): CB 38.847 38.847 38.624 0.223 RESID 128 (N): H 8.215 8.215 8.374 -0.159 RESID 129 (N): N 118.026 118.026 119.092 -1.066 RESID 129 (N): HA 4.567 4.567 4.772 -0.205 RESID 129 (N): C 175.155 175.155 174.173 0.982 RESID 129 (N): CA 53.480 53.480 53.185 0.295 RESID 129 (N): CB 38.787 38.787 39.400 -0.613 RESID 129 (N): H 8.224 8.224 8.543 -0.319 RESID 130 (Q): N 119.026 119.026 119.420 -0.394 RESID 130 (Q): HA 4.185 4.185 4.609 -0.424 RESID 130 (Q): C 175.568 175.568 174.602 0.966 RESID 130 (Q): CA 56.182 56.182 55.531 0.652 RESID 130 (Q): CB 29.460 29.460 30.278 -0.818 RESID 130 (Q): H 8.218 8.218 7.942 0.276 RESID 131 (N): N 119.416 119.416 117.423 1.993 RESID 131 (N): HA 4.878 4.878 4.932 -0.054 RESID 131 (N): C 173.421 173.421 173.140 0.281 RESID 131 (N): CA 51.273 51.273 52.487 -1.214 RESID 131 (N): CB 38.907 38.907 38.579 0.328 RESID 131 (N): H 8.350 8.350 8.425 -0.075 RESID 132 (P): HA 4.307 4.307 4.610 -0.303 RESID 132 (P): C 176.890 176.890 176.045 0.845 RESID 132 (P): CA 63.235 63.235 63.147 0.088 RESID 132 (P): CB 32.138 32.138 32.488 -0.350 RESID 133 (A): N 122.558 122.558 124.039 -1.481 RESID 133 (A): HA 4.202 4.202 4.424 -0.222 RESID 133 (A): C 177.747 177.747 176.113 1.634 RESID 133 (A): CA 52.465 52.465 52.548 -0.083 RESID 133 (A): CB 19.155 19.155 18.878 0.277 RESID 133 (A): H 8.187 8.187 8.168 0.019 RESID 134 (A): N 122.193 122.193 123.324 -1.131 RESID 134 (A): HA 4.163 4.163 4.976 -0.813 RESID 134 (A): C 177.953 177.953 176.504 1.449 RESID 134 (A): CA 52.725 52.725 52.169 0.556 RESID 134 (A): CB 19.312 19.312 19.908 -0.596 RESID 134 (A): H 8.038 8.038 8.199 -0.161 RESID 135 (E): N 118.884 118.884 122.298 -3.414 RESID 135 (E): HA 4.136 4.136 4.448 -0.312 RESID 135 (E): C 176.274 176.274 174.826 1.448 RESID 135 (E): CA 56.686 56.686 56.902 -0.216 RESID 135 (E): CB 30.476 30.476 31.315 -0.839 RESID 135 (E): H 8.231 8.231 8.462 -0.231 RESID 136 (D): N 120.916 120.916 122.932 -2.016 RESID 136 (D): HA 4.480 4.480 4.857 -0.377 RESID 136 (D): C 176.615 176.615 176.619 -0.004 RESID 136 (D): CA 54.701 54.701 53.642 1.059 RESID 136 (D): CB 41.317 41.317 42.700 -1.383 RESID 136 (D): H 8.258 8.258 8.343 -0.085 RESID 137 (K): N 121.719 121.719 120.092 1.627 RESID 137 (K): HA 4.210 4.210 4.267 -0.057 RESID 137 (K): C 177.483 177.483 176.784 0.699 RESID 137 (K): CA 56.745 56.745 56.485 0.260 RESID 137 (K): CB 32.522 32.522 32.654 -0.132 RESID 137 (K): H 8.284 8.284 8.285 -0.001 RESID 138 (G): N 108.480 108.480 107.525 0.955 RESID 138 (G): C 174.154 174.154 174.496 -0.342 RESID 138 (G): CA 45.663 45.663 45.093 0.570 RESID 138 (G): H 8.377 8.377 8.026 0.351 RESID 139 (A): N 122.732 122.732 122.073 0.659 RESID 139 (A): HA 4.300 4.300 4.647 -0.347 RESID 139 (A): C 178.164 178.164 178.006 0.158 RESID 139 (A): CA 52.793 52.793 50.882 1.911 RESID 139 (A): CB 19.354 19.354 18.506 0.848 RESID 139 (A): H 8.006 8.006 8.328 -0.322 RESID 140 (T): N 112.414 112.414 114.857 -2.443 RESID 140 (T): HA 4.285 4.285 4.051 0.234 RESID 140 (T): C 174.670 174.670 175.175 -0.505 RESID 140 (T): CA 61.672 61.672 65.527 -3.855 RESID 140 (T): CB 69.764 69.764 69.020 0.744 RESID 140 (T): H 8.091 8.091 7.567 0.524 RESID 141 (T): N 118.127 118.127 114.658 3.469 RESID 141 (T): HA 4.538 4.538 4.591 -0.053 RESID 141 (T): C 172.989 172.989 172.230 0.759 RESID 141 (T): CA 59.935 59.935 60.645 -0.710 RESID 141 (T): CB 69.680 69.680 69.477 0.203 RESID 141 (T): H 8.135 8.135 7.828 0.307 RESID 142 (P): HA 4.305 4.305 4.441 -0.136 RESID 142 (P): C 177.098 177.098 176.556 0.542 RESID 142 (P): CA 63.549 63.549 63.199 0.350 RESID 142 (P): CB 32.102 32.102 30.917 1.185 RESID 143 (A): N 123.195 123.195 127.742 -4.547 RESID 143 (A): HA 4.205 4.205 4.219 -0.014 RESID 143 (A): C 178.307 178.307 177.355 0.952 RESID 143 (A): CA 52.886 52.886 51.768 1.118 RESID 143 (A): CB 19.282 19.282 19.164 0.118 RESID 143 (A): H 8.327 8.327 8.232 0.095 RESID 144 (S): N 114.303 114.303 115.724 -1.421 RESID 144 (S): HA 4.324 4.324 4.480 -0.156 RESID 144 (S): C 175.231 175.231 174.753 0.478 RESID 144 (S): CA 58.478 58.478 59.638 -1.160 RESID 144 (S): CB 63.893 63.893 62.945 0.948 RESID 144 (S): H 8.192 8.192 7.926 0.266 RESID 145 (K): N 122.586 122.586 124.706 -2.120 RESID 145 (K): HA 4.175 4.175 4.421 -0.246 RESID 145 (K): C 177.331 177.331 176.011 1.320 RESID 145 (K): CA 57.218 57.218 56.745 0.472 RESID 145 (K): CB 32.760 32.760 33.626 -0.866 RESID 145 (K): H 8.343 8.343 8.720 -0.377 RESID 146 (E): N 120.369 120.369 119.236 1.133 RESID 146 (E): HA 4.140 4.140 4.374 -0.234 RESID 146 (E): C 177.356 177.356 176.109 1.247 RESID 146 (E): CA 56.956 56.956 56.327 0.629 RESID 146 (E): CB 29.880 29.880 30.001 -0.121 RESID 146 (E): H 8.267 8.267 8.220 0.047 RESID 147 (E): N 120.931 120.931 119.261 1.670 RESID 147 (E): HA 4.119 4.119 5.058 -0.939 RESID 147 (E): C 177.176 177.176 175.494 1.682 RESID 147 (E): CA 57.401 57.401 55.597 1.804 RESID 147 (E): CB 30.145 30.145 32.010 -1.865 RESID 147 (E): H 8.237 8.237 8.158 0.079 RESID 148 (A): N 123.637 123.637 122.383 1.254 RESID 148 (A): HA 4.163 4.163 4.429 -0.266 RESID 148 (A): C 178.562 178.562 176.668 1.894 RESID 148 (A): CA 53.382 53.382 52.642 0.740 RESID 148 (A): CB 18.897 18.897 19.183 -0.286 RESID 148 (A): H 8.167 8.167 8.521 -0.354 RESID 149 (K): N 118.968 118.968 119.335 -0.367 RESID 149 (K): HA 4.147 4.147 4.035 0.112 RESID 149 (K): C 177.645 177.645 174.828 2.817 RESID 149 (K): CA 57.162 57.162 56.905 0.257 RESID 149 (K): CB 32.812 32.812 31.290 1.522 RESID 149 (K): H 8.048 8.048 8.336 -0.288 RESID 150 (K): N 121.244 121.244 120.696 0.548 RESID 150 (K): HA 4.147 4.147 4.523 -0.376 RESID 150 (K): C 177.582 177.582 175.541 2.041 RESID 150 (K): CA 57.401 57.401 55.421 1.980 RESID 150 (K): CB 32.994 32.994 33.317 -0.323 RESID 150 (K): H 8.131 8.131 7.653 0.478 RESID 151 (S): N 115.843 115.843 115.505 0.338 RESID 151 (S): HA 4.311 4.311 4.228 0.083 RESID 151 (S): C 175.417 175.417 173.744 1.673 RESID 151 (S): CA 59.247 59.247 58.846 0.401 RESID 151 (S): CB 63.593 63.593 63.568 0.025 RESID 151 (S): H 8.229 8.229 8.589 -0.360 RESID 152 (E): N 122.338 122.338 123.564 -1.226 RESID 152 (E): HA 4.144 4.144 4.457 -0.313 RESID 152 (E): C 177.135 177.135 175.817 1.318 RESID 152 (E): CA 57.430 57.430 56.473 0.957 RESID 152 (E): CB 30.208 30.208 30.651 -0.443 RESID 152 (E): H 8.312 8.312 8.550 -0.238 RESID 153 (A): N 123.058 123.058 122.919 0.139 RESID 153 (A): HA 4.130 4.130 4.084 0.046 RESID 153 (A): C 178.426 178.426 175.678 2.748 RESID 153 (A): CA 53.321 53.321 51.928 1.393 RESID 153 (A): CB 18.996 18.996 18.312 0.684 RESID 153 (A): H 8.092 8.092 8.313 -0.221 RESID 154 (A): N 121.307 121.307 121.296 0.011 RESID 154 (A): HA 4.150 4.150 4.561 -0.411 RESID 154 (A): C 178.483 178.483 177.346 1.137 RESID 154 (A): CA 53.174 53.174 52.080 1.094 RESID 154 (A): CB 19.013 19.013 20.021 -1.008 RESID 154 (A): H 8.013 8.013 8.257 -0.244 RESID 155 (A): N 121.517 121.517 126.079 -4.562 RESID 155 (A): HA 4.150 4.150 4.104 0.046 RESID 155 (A): C 178.670 178.670 178.238 0.432 RESID 155 (A): CA 53.136 53.136 52.896 0.240 RESID 155 (A): CB 19.055 19.055 18.962 0.093 RESID 155 (A): H 7.986 7.986 8.419 -0.433 RESID 156 (K): N 118.967 118.967 116.866 2.101 RESID 156 (K): HA 4.123 4.123 4.118 0.005 RESID 156 (K): C 177.120 177.120 176.410 0.710 RESID 156 (K): CA 57.118 57.118 56.558 0.560 RESID 156 (K): CB 32.901 32.901 30.676 2.225 RESID 156 (K): H 8.054 8.054 8.405 -0.351 RESID 157 (N): N 117.758 117.758 115.600 2.158 RESID 157 (N): HA 4.500 4.500 4.535 -0.035 RESID 157 (N): C 175.326 175.326 175.022 0.304 RESID 157 (N): CA 54.458 54.458 53.367 1.091 RESID 157 (N): CB 38.994 38.994 36.910 2.084 RESID 157 (N): H 8.207 8.207 8.427 -0.220 RESID 158 (A): N 123.238 123.238 121.928 1.310 RESID 158 (A): HA 4.194 4.194 4.431 -0.237 RESID 158 (A): C 178.494 178.494 177.526 0.968 RESID 158 (A): CA 53.028 53.028 52.532 0.496 RESID 158 (A): CB 19.069 19.069 19.647 -0.578 RESID 158 (A): H 8.066 8.066 7.904 0.162 RESID 159 (G): N 106.816 106.816 108.175 -1.359 RESID 159 (G): C 174.529 174.529 173.142 1.387 RESID 159 (G): CA 45.508 45.508 44.847 0.661 RESID 159 (G): H 8.262 8.262 8.809 -0.547 RESID 160 (K): N 119.667 119.667 118.834 0.833 RESID 160 (K): HA 4.204 4.204 5.092 -0.888 RESID 160 (K): C 176.769 176.769 175.298 1.471 RESID 160 (K): CA 56.333 56.333 55.796 0.537 RESID 160 (K): CB 33.206 33.206 35.226 -2.020 RESID 160 (K): H 7.972 7.972 9.014 -1.042 RESID 161 (A): N 124.164 124.164 122.842 1.322 RESID 161 (A): HA 4.204 4.204 5.272 -1.068 RESID 161 (A): C 177.692 177.692 175.528 2.164 RESID 161 (A): CA 52.607 52.607 51.714 0.893 RESID 161 (A): CB 19.264 19.264 21.056 -1.792 RESID 161 (A): H 8.220 8.220 8.748 -0.528 RESID 162 (A): N 122.558 122.558 120.747 1.811 RESID 162 (A): HA 4.196 4.196 5.357 -1.161 RESID 162 (A): C 178.479 178.479 177.483 0.996 RESID 162 (A): CA 52.814 52.814 51.961 0.853 RESID 162 (A): CB 19.324 19.324 20.422 -1.098 RESID 162 (A): H 8.145 8.145 10.400 -2.256 RESID 163 (G): N 107.088 107.088 106.992 0.096 RESID 163 (G): C 174.176 174.176 173.141 1.035 RESID 163 (G): CA 45.398 45.398 45.198 0.200 RESID 163 (G): H 8.221 8.221 9.235 -1.014 RESID 164 (K): N 119.914 119.914 118.491 1.423 RESID 164 (K): HA 4.208 4.208 4.546 -0.338 RESID 164 (K): C 176.285 176.285 175.752 0.533 RESID 164 (K): CA 56.210 56.210 57.656 -1.446 RESID 164 (K): CB 33.330 33.330 31.494 1.836 RESID 164 (K): H 7.985 7.985 9.629 -1.644 RESID 165 (A): N 124.487 124.487 125.186 -0.699 RESID 165 (A): HA 4.207 4.207 5.240 -1.033 RESID 165 (A): C 177.450 177.450 175.813 1.637 RESID 165 (A): CA 52.085 52.085 51.487 0.598 RESID 165 (A): CB 19.379 19.379 20.561 -1.183 RESID 165 (A): H 8.195 8.195 8.632 -0.437 RESID 166 (L): N 122.587 122.587 120.560 2.027 RESID 166 (L): HA 4.490 4.490 5.200 -0.710 RESID 166 (L): C 175.557 175.557 174.286 1.271 RESID 166 (L): CA 52.863 52.863 53.291 -0.428 RESID 166 (L): CB 41.637 41.637 43.179 -1.542 RESID 166 (L): H 8.171 8.171 8.728 -0.557 RESID 167 (P): HA 4.329 4.329 4.516 -0.187 RESID 167 (P): C 177.120 177.120 175.254 1.866 RESID 167 (P): CA 62.975 62.975 62.563 0.412 RESID 167 (P): CB 32.288 32.288 32.246 0.042 RESID 168 (K): N 121.028 121.028 119.649 1.379 RESID 168 (K): HA 4.232 4.232 4.535 -0.303 RESID 168 (K): C 177.186 177.186 175.992 1.194 RESID 168 (K): CA 56.533 56.533 55.471 1.062 RESID 168 (K): CB 33.177 33.177 33.482 -0.305 RESID 168 (K): H 8.407 8.407 8.208 0.199 RESID 169 (T): N 114.199 114.199 114.248 -0.049 RESID 169 (T): HA 4.302 4.302 4.379 -0.077 RESID 169 (T): C 174.626 174.626 174.263 0.363 RESID 169 (T): CA 61.484 61.484 62.690 -1.206 RESID 169 (T): CB 69.446 69.446 69.145 0.301 RESID 169 (T): H 8.066 8.066 8.326 -0.260 RESID 170 (S): N 117.128 117.128 119.832 -2.704 RESID 170 (S): HA 4.670 4.670 4.541 0.129 RESID 170 (S): C 174.275 174.275 173.976 0.299 RESID 170 (S): CA 58.323 58.323 58.059 0.264 RESID 170 (S): CB 63.519 63.519 63.999 -0.480 RESID 170 (S): H 8.252 8.252 8.594 -0.342 RESID 171 (A): N 125.482 125.482 125.352 0.130 RESID 171 (A): HA 4.238 4.238 4.534 -0.296 RESID 171 (A): C 177.683 177.683 176.936 0.747 RESID 171 (A): CA 52.580 52.580 52.117 0.464 RESID 171 (A): CB 19.397 19.397 19.352 0.045 RESID 171 (A): H 8.256 8.256 8.180 0.076 RESID 172 (V): N 118.703 118.703 120.235 -1.532 RESID 172 (V): HA 3.906 3.906 3.920 -0.014 RESID 172 (V): C 176.077 176.077 175.860 0.217 RESID 172 (V): CA 62.194 62.194 63.719 -1.525 RESID 172 (V): CB 32.858 32.858 31.862 0.996 RESID 172 (V): H 7.944 7.944 7.780 0.164 RESID 173 (K): N 124.438 124.438 126.345 -1.907 RESID 173 (K): C 176.175 176.175 176.677 -0.502 RESID 173 (K): CA 57.432 57.432 56.110 1.322 RESID 173 (K): CB 29.838 29.838 33.492 -3.654 RESID 173 (K): H 8.225 8.225 8.665 -0.440 N HA C CA CB H RESID 3 (D): -0.422 ----- 1.287 0.981 -1.193 0.250 RESID 4 (E): 0.291 -0.504 2.444 0.926 -0.449 -0.075 RESID 5 (A): -3.245 -0.272 1.656 0.403 -0.325 0.149 RESID 6 (T): -4.124 -0.372 0.145 0.246 -0.181 0.142 RESID 7 (D): -2.829 0.067 -1.154 -0.080 0.045 -0.431 RESID 8 (A): 1.708 0.168 1.190 -0.460 0.788 -0.030 RESID 9 (A): 0.564 -0.316 3.052 1.157 -1.187 0.175 RESID 10 (R): -2.826 -0.326 1.303 0.420 0.356 -0.672 RESID 11 (N): -2.380 -0.221 -0.333 1.048 -0.692 -0.140 RESID 12 (N): 0.761 -0.111 1.063 0.378 -0.073 -0.174 RESID 13 (D): -0.006 -0.117 0.173 1.458 -1.409 0.142 RESID 14 (G): 0.167 ----- 1.030 1.224 ----- -0.128 RESID 15 (A): -1.056 -0.049 0.526 1.424 -0.110 0.518 RESID 16 (Y): -7.692 0.451 0.657 -2.698 0.892 -0.344 RESID 17 (Y): 5.678 -0.358 -0.787 0.915 0.722 0.135 RESID 18 (L): 1.041 -0.322 -0.354 -1.034 1.391 -0.305 RESID 19 (Q): 0.871 0.025 -0.198 -1.289 0.610 -0.445 RESID 20 (T): 3.165 -0.293 1.173 1.398 0.042 0.426 RESID 21 (Q): 1.175 0.198 0.720 -0.874 2.080 0.163 RESID 22 (F): -1.419 0.304 1.324 -2.787 0.387 0.165 RESID 23 (T): -8.659 0.249 1.162 1.492 -0.424 0.585 RESID 24 (N): -2.293 -0.014 0.993 1.522 0.450 -0.162 RESID 25 (A): -2.956 -0.077 0.432 0.478 -0.620 0.424 RESID 26 (D): -2.208 0.131 1.451 -0.858 -0.114 -0.376 RESID 27 (K): 2.283 -0.123 0.957 -0.042 0.393 -0.704 RESID 28 (V): -0.788 -1.035 -0.175 0.515 -0.432 0.574 RESID 29 (N): -0.496 0.024 1.472 -0.138 -0.757 -0.348 RESID 30 (E): 0.660 0.155 -0.056 -0.153 0.301 -0.076 RESID 31 (Y): 0.858 0.213 0.711 0.081 0.550 -0.094 RESID 32 (L): 1.015 -0.251 1.661 0.531 0.974 0.548 RESID 33 (A): 1.219 0.117 1.088 0.559 -1.161 0.076 RESID 34 (Q): -0.876 -0.092 -0.810 -0.468 0.099 0.151 RESID 35 (H): -5.987 0.451 -1.816 -1.397 -1.494 -0.951 RESID 36 (D): 0.287 -0.274 -0.806 1.188 3.159 -0.371 RESID 37 (G): -3.033 ----- 1.539 0.461 ----- 0.659 RESID 38 (E): 0.091 0.016 0.582 0.496 0.323 0.242 RESID 39 (I): 0.878 -0.320 0.208 -0.453 0.036 -0.088 RESID 40 (R): -2.954 -0.047 0.603 1.414 -0.269 -0.082 RESID 41 (A): -1.298 -0.065 1.083 -0.052 -0.075 -0.150 RESID 42 (E): -1.170 -0.079 1.509 1.294 0.443 -0.724 RESID 43 (A): 1.219 -0.299 -1.072 0.503 -1.211 0.166 RESID 44 (A): -5.870 -0.043 -1.111 -0.556 -0.425 0.196 RESID 45 (A): -3.192 -0.138 0.060 -1.190 0.147 -0.522 RESID 46 (D): 2.839 -0.008 -0.269 0.028 1.068 -0.110 RESID 47 (P): ----- -0.176 1.354 0.422 0.301 ----- RESID 48 (A): -0.370 0.023 1.611 0.008 -0.178 -0.137 RESID 49 (V): 2.294 -0.346 -0.532 0.101 -0.752 0.184 RESID 50 (V): 1.491 -0.138 2.775 0.430 1.926 0.210 RESID 51 (A): -2.176 0.221 1.416 -0.094 0.164 -0.223 RESID 52 (A): 0.821 0.139 1.364 -0.268 0.034 -0.472 RESID 53 (K): 3.283 -0.225 -1.004 -0.726 -0.208 1.269 RESID 54 (A): -0.456 0.122 2.233 0.345 -0.772 0.094 RESID 55 (A): -1.333 -0.091 0.101 0.388 -0.849 -0.271 RESID 56 (L): -0.807 -0.048 -0.263 -0.576 0.803 -0.781 RESID 57 (D): -0.594 -0.222 0.280 0.327 -0.419 0.360 RESID 58 (A): -2.423 -0.194 0.411 -0.389 -1.310 -0.725 RESID 59 (V): -2.669 -0.182 0.155 0.478 1.004 -0.093 RESID 60 (E): 0.762 -0.233 0.342 -0.276 0.570 0.405 RESID 61 (G): 4.537 ----- 0.642 1.361 ----- 0.087 RESID 62 (G): 1.340 ----- 0.414 0.369 ----- 0.228 RESID 63 (S): -0.440 0.275 0.192 0.252 0.080 0.209 RESID 64 (H): ----- 0.148 -1.783 -0.616 -1.029 ----- RESID 65 (N): -1.616 0.032 -0.525 0.362 -0.460 0.403 RESID 66 (Y): -1.817 -0.687 -1.182 1.028 0.488 -0.528 RESID 67 (G): -1.161 ----- 1.277 0.398 ----- 0.052 RESID 68 (E): -0.891 -0.061 0.291 0.032 0.017 0.186 RESID 69 (V): 1.685 0.039 1.864 -0.567 0.921 -0.396 RESID 70 (K): 2.821 -0.052 -0.174 0.744 0.223 0.453 RESID 71 (A): -1.398 0.053 1.420 -0.075 -0.211 -0.047 RESID 72 (A): -1.111 0.059 1.851 -0.080 -0.284 -0.546 RESID 73 (Y): -0.032 0.063 -1.752 0.235 -0.374 -0.761 RESID 74 (E): 0.201 -0.139 0.431 -0.036 -0.644 0.241 RESID 75 (A): -3.049 0.152 0.853 -0.352 -0.304 -0.342 RESID 76 (A): -1.229 -0.108 1.565 0.204 -1.183 -0.350 RESID 77 (F): -0.162 -0.389 -0.212 1.295 -0.754 0.445 RESID 78 (N): -0.557 0.085 0.525 0.317 0.377 0.078 RESID 79 (N): -2.353 0.010 0.665 -0.153 -0.148 -0.499 RESID 80 (A): -0.119 0.161 -0.151 0.033 1.264 -0.491 RESID 81 (F): -0.496 -0.462 -0.532 0.838 0.591 0.704 RESID 82 (N): -2.143 0.009 0.281 0.186 -0.085 -0.336 RESID 83 (A): -1.305 0.142 1.619 0.237 -0.080 -0.517 RESID 84 (V): 1.440 -0.073 0.569 0.343 0.373 -0.007 RESID 85 (R): 1.035 -0.243 0.228 1.331 0.654 0.706 RESID 86 (N): -3.833 0.025 0.686 -0.133 -0.239 -0.711 RESID 87 (K): 0.641 0.093 0.815 0.245 -0.656 -0.484 RESID 88 (Y): 0.616 -0.109 0.959 0.422 -0.074 0.043 RESID 89 (V): 2.704 0.493 0.489 2.125 0.765 0.279 RESID 90 (Q): -1.483 -0.198 0.203 -0.359 -0.147 -0.606 RESID 91 (R): 1.871 -0.114 0.596 0.067 -0.010 -0.032 RESID 92 (F): 1.084 -0.719 1.166 0.779 -0.842 0.146 RESID 93 (Q): -2.582 0.224 0.273 -0.608 -0.167 -0.384 RESID 94 (A): -0.735 -0.069 1.903 0.803 0.767 -0.702 RESID 95 (T): -6.429 -0.613 -0.136 -0.577 0.168 -0.286 RESID 96 (Y): -0.868 -0.082 -0.891 -1.133 1.746 -0.746 RESID 97 (N): 0.008 -0.053 -1.751 -1.277 0.540 0.192 RESID 98 (N): 1.606 0.216 0.674 -1.890 0.966 -0.176 RESID 99 (A): 3.813 -0.351 0.347 0.295 -0.706 0.091 RESID 100 (T): -3.487 -0.046 0.427 0.201 0.314 -0.152 RESID 101 (E): 2.494 0.224 0.802 -1.168 0.431 0.128 RESID 102 (Q): 1.116 -0.210 -0.192 -0.308 -1.168 -0.099 RESID 103 (E): 1.499 0.157 1.433 -0.675 1.133 -0.907 RESID 104 (G): 5.497 ----- -0.599 0.344 ----- 0.259 RESID 105 (K): 0.639 0.380 0.859 -1.014 0.413 0.442 RESID 106 (T): 1.014 -0.077 0.117 -1.319 -0.046 0.271 RESID 107 (Y): 1.353 -0.596 0.943 3.126 2.904 0.768 RESID 108 (I): 2.213 -0.603 1.445 0.360 -2.890 0.731 RESID 109 (Q): 0.999 -0.532 2.603 1.660 -1.800 -0.114 RESID 110 (G): 2.313 ----- 1.158 -0.160 ----- 0.002 RESID 111 (E): -1.698 -0.332 1.848 0.844 -1.723 -0.450 RESID 112 (T): 4.452 -0.247 0.762 0.530 -1.585 0.191 RESID 113 (P): ----- -0.150 0.033 -0.465 -0.136 ----- RESID 114 (E): -0.681 -0.067 -0.552 -0.534 0.928 -0.363 RESID 115 (Q): 0.191 -0.009 -0.203 -1.478 0.476 0.449 RESID 116 (A): 1.947 0.082 -0.255 -1.066 0.459 0.791 RESID 117 (N): -1.615 0.029 -1.478 -1.357 0.215 -0.124 RESID 118 (A): -0.737 -0.068 -0.386 -0.358 0.387 -0.112 RESID 119 (R): 0.044 -0.111 -1.017 0.189 0.472 0.271 RESID 120 (Y): -2.778 0.200 0.848 -2.352 -0.079 -0.245 RESID 121 (L): 8.452 -0.552 0.805 1.250 1.626 -0.000 RESID 122 (K): -3.453 -0.200 1.294 0.823 1.328 0.047 RESID 123 (R): 1.467 -0.241 2.209 0.775 -1.538 0.441 RESID 124 (V): -2.736 -0.534 0.286 1.121 0.819 -0.405 RESID 125 (G): -0.580 ----- -0.928 0.231 ----- -0.289 RESID 126 (A): -0.307 0.288 1.173 -0.211 1.880 0.033 RESID 127 (A): -1.633 -0.295 2.047 1.043 -1.292 0.063 RESID 128 (N): -2.070 0.123 0.788 0.070 0.223 -0.159 RESID 129 (N): -1.066 -0.205 0.982 0.295 -0.613 -0.319 RESID 130 (Q): -0.394 -0.424 0.966 0.652 -0.818 0.276 RESID 131 (N): 1.993 -0.054 0.281 -1.214 0.328 -0.075 RESID 132 (P): ----- -0.303 0.845 0.088 -0.350 ----- RESID 133 (A): -1.481 -0.222 1.634 -0.083 0.277 0.019 RESID 134 (A): -1.131 -0.813 1.449 0.556 -0.596 -0.161 RESID 135 (E): -3.414 -0.312 1.448 -0.216 -0.839 -0.231 RESID 136 (D): -2.016 -0.377 -0.004 1.059 -1.383 -0.085 RESID 137 (K): 1.627 -0.057 0.699 0.260 -0.132 -0.001 RESID 138 (G): 0.955 ----- -0.342 0.570 ----- 0.351 RESID 139 (A): 0.659 -0.347 0.158 1.911 0.848 -0.322 RESID 140 (T): -2.443 0.234 -0.505 -3.855 0.744 0.524 RESID 141 (T): 3.469 -0.053 0.759 -0.710 0.203 0.307 RESID 142 (P): ----- -0.136 0.542 0.350 1.185 ----- RESID 143 (A): -4.547 -0.014 0.952 1.118 0.118 0.095 RESID 144 (S): -1.421 -0.156 0.478 -1.160 0.948 0.266 RESID 145 (K): -2.120 -0.246 1.320 0.472 -0.866 -0.377 RESID 146 (E): 1.133 -0.234 1.247 0.629 -0.121 0.047 RESID 147 (E): 1.670 -0.939 1.682 1.804 -1.865 0.079 RESID 148 (A): 1.254 -0.266 1.894 0.740 -0.286 -0.354 RESID 149 (K): -0.367 0.112 2.817 0.257 1.522 -0.288 RESID 150 (K): 0.548 -0.376 2.041 1.980 -0.323 0.478 RESID 151 (S): 0.338 0.083 1.673 0.401 0.025 -0.360 RESID 152 (E): -1.226 -0.313 1.318 0.957 -0.443 -0.238 RESID 153 (A): 0.139 0.046 2.748 1.393 0.684 -0.221 RESID 154 (A): 0.011 -0.411 1.137 1.094 -1.008 -0.244 RESID 155 (A): -4.562 0.046 0.432 0.240 0.093 -0.433 RESID 156 (K): 2.101 0.005 0.710 0.560 2.225 -0.351 RESID 157 (N): 2.158 -0.035 0.304 1.091 2.084 -0.220 RESID 158 (A): 1.310 -0.237 0.968 0.496 -0.578 0.162 RESID 159 (G): -1.359 ----- 1.387 0.661 ----- -0.547 RESID 160 (K): 0.833 -0.888 1.471 0.537 -2.020 -1.042 RESID 161 (A): 1.322 -1.068 2.164 0.893 -1.792 -0.528 RESID 162 (A): 1.811 -1.161 0.996 0.853 -1.098 -2.256 RESID 163 (G): 0.096 ----- 1.035 0.200 ----- -1.014 RESID 164 (K): 1.423 -0.338 0.533 -1.446 1.836 -1.644 RESID 165 (A): -0.699 -1.033 1.637 0.598 -1.183 -0.437 RESID 166 (L): 2.027 -0.710 1.271 -0.428 -1.542 -0.557 RESID 167 (P): ----- -0.187 1.866 0.412 0.042 ----- RESID 168 (K): 1.379 -0.303 1.194 1.062 -0.305 0.199 RESID 169 (T): -0.049 -0.077 0.363 -1.206 0.301 -0.260 RESID 170 (S): -2.704 0.129 0.299 0.264 -0.480 -0.342 RESID 171 (A): 0.130 -0.296 0.747 0.464 0.045 0.076 RESID 172 (V): -1.532 -0.014 0.217 -1.525 0.996 0.164 RESID 173 (K): -1.907 ----- -0.502 1.322 -3.654 -0.440 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 165 Average Difference: 0.277 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 180 Average Difference: 0.127 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 172 Average Difference: -0.628 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 172 Average Difference: -0.169 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 161 Average Difference: 0.009 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 165 Average Difference: 0.091 +/- 0.448 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.736 -2.121 RESID 2 (A): CA 51.931 51.931 52.897 -0.966 RESID 2 (A): CB 19.336 19.336 18.598 0.738 RESID 3 (D): N 119.221 119.221 121.263 -2.042 RESID 3 (D): C 176.000 176.000 174.490 1.510 RESID 3 (D): CA 54.671 54.671 53.438 1.233 RESID 3 (D): CB 41.168 41.168 43.291 -2.123 RESID 3 (D): H 8.604 8.604 8.280 0.324 RESID 4 (E): N 120.721 120.721 122.325 -1.604 RESID 4 (E): HA 4.141 4.141 4.656 -0.515 RESID 4 (E): C 176.725 176.725 174.727 1.998 RESID 4 (E): CA 57.192 57.192 56.529 0.663 RESID 4 (E): CB 30.124 30.124 30.369 -0.245 RESID 4 (E): H 8.524 8.524 8.682 -0.158 RESID 5 (A): N 123.768 123.768 126.828 -3.060 RESID 5 (A): HA 4.244 4.244 4.567 -0.323 RESID 5 (A): C 178.450 178.450 176.074 2.376 RESID 5 (A): CA 52.881 52.881 52.240 0.641 RESID 5 (A): CB 19.174 19.174 19.021 0.153 RESID 5 (A): H 8.381 8.381 8.521 -0.140 RESID 6 (T): N 112.206 112.206 113.384 -1.178 RESID 6 (T): HA 4.186 4.186 4.805 -0.619 RESID 6 (T): C 174.868 174.868 173.457 1.411 RESID 6 (T): CA 62.343 62.343 61.423 0.920 RESID 6 (T): CB 69.818 69.818 69.082 0.736 RESID 6 (T): H 7.993 7.993 7.868 0.125 RESID 7 (D): N 121.490 121.490 125.566 -4.076 RESID 7 (D): HA 4.480 4.480 4.831 -0.351 RESID 7 (D): C 176.571 176.571 174.785 1.786 RESID 7 (D): CA 54.839 54.839 54.687 0.152 RESID 7 (D): CB 41.138 41.138 43.053 -1.915 RESID 7 (D): H 8.213 8.213 8.421 -0.208 RESID 8 (A): N 123.333 123.333 126.964 -3.631 RESID 8 (A): HA 4.162 4.162 4.518 -0.356 RESID 8 (A): C 178.131 178.131 176.241 1.890 RESID 8 (A): CA 53.132 53.132 52.253 0.879 RESID 8 (A): CB 19.049 19.049 19.848 -0.799 RESID 8 (A): H 8.070 8.070 8.408 -0.338 RESID 9 (A): N 120.874 120.874 122.016 -1.142 RESID 9 (A): HA 4.155 4.155 4.638 -0.483 RESID 9 (A): C 178.241 178.241 175.749 2.492 RESID 9 (A): CA 52.936 52.936 52.016 0.920 RESID 9 (A): CB 18.970 18.970 20.299 -1.329 RESID 9 (A): H 8.037 8.037 7.553 0.484 RESID 10 (R): N 118.211 118.211 119.412 -1.201 RESID 10 (R): HA 4.175 4.175 4.532 -0.357 RESID 10 (R): C 176.395 176.395 175.250 1.145 RESID 10 (R): CA 56.349 56.349 55.480 0.869 RESID 10 (R): CB 30.709 30.709 30.883 -0.174 RESID 10 (R): H 7.934 7.934 8.431 -0.497 RESID 11 (N): N 118.115 118.115 119.972 -1.857 RESID 11 (N): HA 4.590 4.590 4.607 -0.017 RESID 11 (N): C 175.253 175.253 174.643 0.610 RESID 11 (N): CA 53.648 53.648 53.432 0.215 RESID 11 (N): CB 38.964 38.964 38.933 0.031 RESID 11 (N): H 8.199 8.199 8.019 0.180 RESID 12 (N): N 118.415 118.415 120.697 -2.282 RESID 12 (N): HA 4.585 4.585 4.891 -0.306 RESID 12 (N): C 175.165 175.165 173.818 1.347 RESID 12 (N): CA 53.604 53.604 53.587 0.017 RESID 12 (N): CB 38.813 38.813 39.809 -0.997 RESID 12 (N): H 8.303 8.303 8.679 -0.376 RESID 13 (D): N 119.625 119.625 117.331 2.294 RESID 13 (D): HA 4.481 4.481 5.206 -0.725 RESID 13 (D): C 177.044 177.044 176.234 0.810 RESID 13 (D): CA 54.761 54.761 52.951 1.810 RESID 13 (D): CB 41.221 41.221 43.963 -2.742 RESID 13 (D): H 8.192 8.192 8.112 0.080 RESID 14 (G): N 108.182 108.182 106.509 1.673 RESID 14 (G): C 174.461 174.461 173.346 1.115 RESID 14 (G): CA 45.614 45.614 45.873 -0.259 RESID 14 (G): H 8.268 8.268 8.202 0.066 RESID 15 (A): N 122.474 122.474 124.621 -2.147 RESID 15 (A): HA 4.128 4.128 4.666 -0.538 RESID 15 (A): C 177.988 177.988 176.179 1.809 RESID 15 (A): CA 52.704 52.704 50.823 1.881 RESID 15 (A): CB 19.039 19.039 17.421 1.618 RESID 15 (A): H 7.961 7.961 8.034 -0.073 RESID 16 (Y): N 118.223 118.223 121.393 -3.170 RESID 16 (Y): HA 4.315 4.315 3.764 0.551 RESID 16 (Y): C 176.132 176.132 175.622 0.510 RESID 16 (Y): CA 58.709 58.709 61.953 -3.244 RESID 16 (Y): CB 38.657 38.657 36.393 2.264 RESID 16 (Y): H 7.961 7.961 8.035 -0.074 RESID 17 (Y): N 119.362 119.362 114.732 4.630 RESID 17 (Y): HA 4.322 4.322 4.717 -0.395 RESID 17 (Y): C 175.747 175.747 176.597 -0.850 RESID 17 (Y): CA 58.323 58.323 58.268 0.055 RESID 17 (Y): CB 38.615 38.615 40.022 -1.407 RESID 17 (Y): H 7.750 7.750 7.823 -0.073 RESID 18 (L): N 121.587 121.587 118.288 3.299 RESID 18 (L): HA 4.121 4.121 4.398 -0.277 RESID 18 (L): C 177.395 177.395 178.183 -0.788 RESID 18 (L): CA 55.495 55.495 56.056 -0.561 RESID 18 (L): CB 42.395 42.395 41.822 0.573 RESID 18 (L): H 7.776 7.776 8.301 -0.525 RESID 19 (Q): N 119.410 119.410 115.350 4.060 RESID 19 (Q): HA 4.178 4.178 4.013 0.165 RESID 19 (Q): C 176.571 176.571 175.014 1.557 RESID 19 (Q): CA 56.686 56.686 57.158 -0.472 RESID 19 (Q): CB 29.259 29.259 26.954 2.305 RESID 19 (Q): H 8.078 8.078 8.421 -0.343 RESID 20 (T): N 112.828 112.828 108.412 4.416 RESID 20 (T): HA 4.152 4.152 4.362 -0.210 RESID 20 (T): C 174.703 174.703 173.876 0.827 RESID 20 (T): CA 62.225 62.225 63.115 -0.890 RESID 20 (T): CB 69.588 69.588 70.252 -0.664 RESID 20 (T): H 7.897 7.897 8.283 -0.386 RESID 21 (Q): N 120.484 120.484 120.300 0.184 RESID 21 (Q): HA 4.145 4.145 4.392 -0.247 RESID 21 (Q): C 175.747 175.747 175.277 0.470 RESID 21 (Q): CA 56.269 56.269 55.550 0.719 RESID 21 (Q): CB 28.945 28.945 29.590 -0.645 RESID 21 (Q): H 8.112 8.112 8.108 0.004 RESID 22 (F): N 119.271 119.271 117.870 1.401 RESID 22 (F): HA 4.661 4.661 4.178 0.483 RESID 22 (F): C 176.274 176.274 174.144 2.130 RESID 22 (F): CA 57.622 57.622 59.497 -1.875 RESID 22 (F): CB 39.955 39.955 38.145 1.810 RESID 22 (F): H 8.001 8.001 7.778 0.223 RESID 23 (T): N 114.028 114.028 112.419 1.609 RESID 23 (T): HA 4.184 4.184 4.376 -0.192 RESID 23 (T): C 174.659 174.659 173.884 0.775 RESID 23 (T): CA 62.125 62.125 63.053 -0.929 RESID 23 (T): CB 69.587 69.587 69.301 0.286 RESID 23 (T): H 8.236 8.236 8.343 -0.107 RESID 24 (N): N 119.156 119.156 118.179 0.977 RESID 24 (N): HA 4.595 4.595 4.807 -0.212 RESID 24 (N): C 175.769 175.769 175.212 0.557 RESID 24 (N): CA 53.826 53.826 54.434 -0.608 RESID 24 (N): CB 38.564 38.564 39.266 -0.702 RESID 24 (N): H 8.284 8.284 8.570 -0.286 RESID 25 (A): N 122.503 122.503 123.261 -0.758 RESID 25 (A): HA 3.974 3.974 4.279 -0.305 RESID 25 (A): C 178.549 178.549 178.597 -0.048 RESID 25 (A): CA 54.516 54.516 54.049 0.467 RESID 25 (A): CB 18.887 18.887 18.373 0.514 RESID 25 (A): H 8.131 8.131 8.570 -0.439 RESID 26 (D): N 116.807 116.807 119.590 -2.783 RESID 26 (D): HA 4.348 4.348 4.436 -0.088 RESID 26 (D): C 178.736 178.736 177.974 0.762 RESID 26 (D): CA 56.785 56.785 57.485 -0.700 RESID 26 (D): CB 40.350 40.350 40.665 -0.315 RESID 26 (D): H 8.246 8.246 8.795 -0.549 RESID 27 (K): N 119.106 119.106 118.372 0.734 RESID 27 (K): HA 4.065 4.065 4.182 -0.117 RESID 27 (K): C 179.450 179.450 178.325 1.125 RESID 27 (K): CA 58.443 58.443 58.769 -0.326 RESID 27 (K): CB 32.115 32.115 31.971 0.144 RESID 27 (K): H 7.906 7.906 7.895 0.011 RESID 28 (V): N 120.261 120.261 119.582 0.679 RESID 28 (V): HA 2.804 2.804 4.049 -1.245 RESID 28 (V): C 177.285 177.285 177.786 -0.501 RESID 28 (V): CA 65.637 65.637 64.916 0.721 RESID 28 (V): CB 31.040 31.040 32.051 -1.011 RESID 28 (V): H 7.838 7.838 7.135 0.703 RESID 29 (N): N 117.992 117.992 118.342 -0.350 RESID 29 (N): HA 4.314 4.314 4.391 -0.077 RESID 29 (N): C 178.845 178.845 177.483 1.362 RESID 29 (N): CA 56.448 56.448 56.593 -0.145 RESID 29 (N): CB 37.787 37.787 38.597 -0.810 RESID 29 (N): H 8.139 8.139 8.538 -0.399 RESID 30 (E): N 121.014 121.014 119.507 1.507 RESID 30 (E): HA 4.055 4.055 3.881 0.174 RESID 30 (E): C 178.175 178.175 178.832 -0.657 RESID 30 (E): CA 59.604 59.604 59.406 0.198 RESID 30 (E): CB 29.761 29.761 29.120 0.641 RESID 30 (E): H 7.910 7.910 8.056 -0.146 RESID 31 (Y): N 121.437 121.437 121.492 -0.055 RESID 31 (Y): HA 4.245 4.245 3.866 0.379 RESID 31 (Y): C 178.867 178.867 177.377 1.490 RESID 31 (Y): CA 61.653 61.653 61.656 -0.003 RESID 31 (Y): CB 38.812 38.812 38.319 0.492 RESID 31 (Y): H 7.610 7.610 8.117 -0.507 RESID 32 (L): N 118.315 118.315 118.571 -0.256 RESID 32 (L): HA 3.659 3.659 4.034 -0.375 RESID 32 (L): C 180.153 180.153 178.874 1.279 RESID 32 (L): CA 57.725 57.725 57.196 0.529 RESID 32 (L): CB 41.548 41.548 40.545 1.003 RESID 32 (L): H 8.579 8.579 8.055 0.524 RESID 33 (A): N 121.314 121.314 120.735 0.579 RESID 33 (A): HA 4.114 4.114 4.002 0.112 RESID 33 (A): C 181.548 181.548 180.009 1.539 RESID 33 (A): CA 55.039 55.039 55.024 0.015 RESID 33 (A): CB 17.734 17.734 18.408 -0.674 RESID 33 (A): H 7.953 7.953 8.464 -0.511 RESID 34 (Q): N 117.231 117.231 118.529 -1.298 RESID 34 (Q): HA 3.901 3.901 3.996 -0.095 RESID 34 (Q): C 177.615 177.615 177.489 0.126 RESID 34 (Q): CA 57.749 57.749 58.195 -0.446 RESID 34 (Q): CB 28.378 28.378 28.717 -0.339 RESID 34 (Q): H 8.070 8.070 7.769 0.301 RESID 35 (H): N 111.918 111.918 115.770 -3.852 RESID 35 (H): HA 4.732 4.732 4.824 -0.092 RESID 35 (H): C 173.934 173.934 174.899 -0.965 RESID 35 (H): CA 55.347 55.347 54.113 1.234 RESID 35 (H): CB 28.086 28.086 30.007 -1.921 RESID 35 (H): H 7.256 7.256 7.865 -0.609 RESID 36 (D): N 121.473 121.473 120.517 0.956 RESID 36 (D): HA 4.121 4.121 4.518 -0.397 RESID 36 (D): C 177.164 177.164 177.989 -0.825 RESID 36 (D): CA 59.222 59.222 57.771 1.451 RESID 36 (D): CB 43.886 43.886 40.580 3.306 RESID 36 (D): H 7.094 7.094 7.708 -0.614 RESID 37 (G): N 103.875 103.875 107.931 -4.056 RESID 37 (G): C 177.395 177.395 175.851 1.544 RESID 37 (G): CA 47.485 47.485 46.934 0.550 RESID 37 (G): H 8.736 8.736 8.667 0.069 RESID 38 (E): N 122.558 122.558 121.374 1.184 RESID 38 (E): HA 4.074 4.074 4.015 0.059 RESID 38 (E): C 179.417 179.417 178.632 0.785 RESID 38 (E): CA 59.354 59.354 59.015 0.339 RESID 38 (E): CB 29.799 29.799 29.511 0.288 RESID 38 (E): H 7.783 7.783 8.140 -0.357 RESID 39 (I): N 121.413 121.413 120.211 1.202 RESID 39 (I): HA 3.246 3.246 3.517 -0.271 RESID 39 (I): C 178.417 178.417 177.895 0.522 RESID 39 (I): CA 65.046 65.046 65.278 -0.232 RESID 39 (I): CB 37.715 37.715 37.732 -0.017 RESID 39 (I): H 8.047 8.047 8.291 -0.244 RESID 40 (R): N 117.064 117.064 120.032 -2.968 RESID 40 (R): HA 3.969 3.969 4.175 -0.205 RESID 40 (R): C 179.021 179.021 178.737 0.284 RESID 40 (R): CA 60.849 60.849 59.653 1.196 RESID 40 (R): CB 29.979 29.979 30.483 -0.504 RESID 40 (R): H 8.510 8.510 8.457 0.053 RESID 41 (A): N 120.884 120.884 121.778 -0.894 RESID 41 (A): HA 4.117 4.117 4.191 -0.074 RESID 41 (A): C 180.823 180.823 179.555 1.268 RESID 41 (A): CA 55.068 55.068 55.144 -0.076 RESID 41 (A): CB 18.045 18.045 18.231 -0.186 RESID 41 (A): H 7.915 7.915 8.185 -0.270 RESID 42 (E): N 118.623 118.623 119.545 -0.922 RESID 42 (E): HA 4.024 4.024 4.005 0.019 RESID 42 (E): C 180.285 180.285 178.679 1.606 RESID 42 (E): CA 59.843 59.843 58.781 1.062 RESID 42 (E): CB 29.767 29.767 29.372 0.395 RESID 42 (E): H 7.933 7.933 8.287 -0.354 RESID 43 (A): N 122.509 122.509 119.451 3.058 RESID 43 (A): HA 3.763 3.763 3.963 -0.200 RESID 43 (A): C 178.357 178.357 178.438 -0.081 RESID 43 (A): CA 55.406 55.406 54.257 1.149 RESID 43 (A): CB 17.269 17.269 18.501 -1.232 RESID 43 (A): H 8.434 8.434 8.222 0.212 RESID 44 (A): N 114.523 114.523 117.977 -3.454 RESID 44 (A): HA 4.188 4.188 4.402 -0.214 RESID 44 (A): C 177.416 177.416 177.497 -0.081 RESID 44 (A): CA 53.799 53.799 53.173 0.626 RESID 44 (A): CB 18.670 18.670 19.661 -0.991 RESID 44 (A): H 7.932 7.932 7.764 0.168 RESID 45 (A): N 115.713 115.713 119.812 -4.099 RESID 45 (A): HA 4.235 4.235 4.421 -0.186 RESID 45 (A): C 177.641 177.641 177.012 0.629 RESID 45 (A): CA 51.118 51.118 51.448 -0.330 RESID 45 (A): CB 19.204 19.204 19.593 -0.389 RESID 45 (A): H 7.090 7.090 7.616 -0.526 RESID 46 (D): N 123.519 123.519 121.029 2.490 RESID 46 (D): HA 4.644 4.644 4.584 0.060 RESID 46 (D): C 175.984 175.984 175.932 0.052 RESID 46 (D): CA 52.811 52.811 52.594 0.217 RESID 46 (D): CB 43.436 43.436 42.311 1.125 RESID 46 (D): H 7.418 7.418 7.520 -0.102 RESID 47 (P): HA 4.119 4.119 4.323 -0.204 RESID 47 (P): C 179.417 179.417 177.730 1.687 RESID 47 (P): CA 65.717 65.717 65.197 0.520 RESID 47 (P): CB 32.289 32.289 31.954 0.335 RESID 48 (A): N 119.935 119.935 119.489 0.446 RESID 48 (A): HA 4.208 4.208 4.279 -0.071 RESID 48 (A): C 181.410 181.410 179.873 1.537 RESID 48 (A): CA 55.188 55.188 54.435 0.753 RESID 48 (A): CB 18.165 18.165 18.472 -0.307 RESID 48 (A): H 8.562 8.562 8.234 0.328 RESID 49 (V): N 121.702 121.702 120.362 1.340 RESID 49 (V): HA 3.459 3.459 3.638 -0.179 RESID 49 (V): C 177.604 177.604 177.654 -0.050 RESID 49 (V): CA 66.655 66.655 66.792 -0.137 RESID 49 (V): CB 31.400 31.400 32.176 -0.776 RESID 49 (V): H 7.719 7.719 7.741 -0.022 RESID 50 (V): N 120.070 120.070 118.077 1.993 RESID 50 (V): HA 3.598 3.598 3.677 -0.079 RESID 50 (V): C 180.131 180.131 177.652 2.479 RESID 50 (V): CA 66.686 66.686 66.337 0.349 RESID 50 (V): CB 32.437 32.437 31.097 1.340 RESID 50 (V): H 8.386 8.386 8.220 0.166 RESID 51 (A): N 120.237 120.237 122.305 -2.068 RESID 51 (A): HA 4.183 4.183 3.941 0.242 RESID 51 (A): C 180.713 180.713 179.176 1.537 RESID 51 (A): CA 55.171 55.171 55.315 -0.144 RESID 51 (A): CB 18.139 18.139 18.044 0.095 RESID 51 (A): H 7.875 7.875 8.155 -0.280 RESID 52 (A): N 121.575 121.575 120.514 1.061 RESID 52 (A): HA 4.192 4.192 3.979 0.213 RESID 52 (A): C 181.021 181.021 179.494 1.527 RESID 52 (A): CA 54.992 54.992 54.910 0.082 RESID 52 (A): CB 18.272 18.272 18.368 -0.096 RESID 52 (A): H 7.869 7.869 7.845 0.024 RESID 53 (K): N 122.648 122.648 119.812 2.836 RESID 53 (K): HA 3.598 3.598 4.046 -0.448 RESID 53 (K): C 177.472 177.472 178.619 -1.147 RESID 53 (K): CA 57.958 57.958 58.762 -0.804 RESID 53 (K): CB 32.140 32.140 32.419 -0.279 RESID 53 (K): H 9.412 9.412 8.648 0.764 RESID 54 (A): N 120.764 120.764 120.530 0.234 RESID 54 (A): HA 4.112 4.112 4.063 0.049 RESID 54 (A): C 181.109 181.109 179.295 1.814 RESID 54 (A): CA 55.138 55.138 54.880 0.258 RESID 54 (A): CB 17.587 17.587 18.363 -0.776 RESID 54 (A): H 7.955 7.955 7.960 -0.005 RESID 55 (A): N 118.857 118.857 120.791 -1.934 RESID 55 (A): HA 4.028 4.028 4.297 -0.269 RESID 55 (A): C 179.977 179.977 179.568 0.409 RESID 55 (A): CA 54.770 54.770 54.302 0.468 RESID 55 (A): CB 17.872 17.872 18.813 -0.941 RESID 55 (A): H 7.454 7.454 7.890 -0.436 RESID 56 (L): N 119.374 119.374 119.741 -0.367 RESID 56 (L): HA 3.925 3.925 3.884 0.041 RESID 56 (L): C 178.560 178.560 179.448 -0.888 RESID 56 (L): CA 57.096 57.096 57.816 -0.719 RESID 56 (L): CB 42.435 42.435 41.629 0.806 RESID 56 (L): H 7.444 7.444 8.166 -0.722 RESID 57 (D): N 117.939 117.939 118.908 -0.969 RESID 57 (D): HA 4.269 4.269 4.370 -0.101 RESID 57 (D): C 177.197 177.197 177.172 0.025 RESID 57 (D): CA 56.512 56.512 56.917 -0.405 RESID 57 (D): CB 40.248 40.248 40.979 -0.731 RESID 57 (D): H 8.571 8.571 8.261 0.309 RESID 58 (A): N 118.195 118.195 120.265 -2.070 RESID 58 (A): HA 4.289 4.289 4.547 -0.258 RESID 58 (A): C 177.791 177.791 178.030 -0.239 RESID 58 (A): CA 52.388 52.388 53.040 -0.652 RESID 58 (A): CB 19.512 19.512 20.837 -1.325 RESID 58 (A): H 7.130 7.130 7.418 -0.288 RESID 59 (V): N 116.828 116.828 117.409 -0.581 RESID 59 (V): HA 4.257 4.257 4.361 -0.104 RESID 59 (V): C 175.121 175.121 174.780 0.341 RESID 59 (V): CA 61.509 61.509 61.063 0.446 RESID 59 (V): CB 33.248 33.248 32.041 1.208 RESID 59 (V): H 7.439 7.439 7.438 0.001 RESID 60 (E): N 123.427 123.427 122.215 1.212 RESID 60 (E): HA 4.213 4.213 4.361 -0.148 RESID 60 (E): C 178.076 178.076 177.546 0.530 RESID 60 (E): CA 56.537 56.537 57.507 -0.970 RESID 60 (E): CB 30.744 30.744 30.847 -0.103 RESID 60 (E): H 8.357 8.357 7.920 0.437 RESID 61 (G): N 110.054 110.054 105.642 4.412 RESID 61 (G): C 175.055 175.055 174.300 0.755 RESID 61 (G): CA 46.225 46.225 45.430 0.795 RESID 61 (G): H 8.602 8.602 8.507 0.095 RESID 62 (G): N 108.000 108.000 107.233 0.767 RESID 62 (G): C 174.824 174.824 174.669 0.155 RESID 62 (G): CA 45.087 45.087 45.014 0.073 RESID 62 (G): H 7.848 7.848 7.811 0.037 RESID 63 (S): N 114.523 114.523 114.357 0.166 RESID 63 (S): HA 4.418 4.418 4.317 0.101 RESID 63 (S): C 176.780 176.780 175.668 1.112 RESID 63 (S): CA 58.663 58.663 58.842 -0.179 RESID 63 (S): CB 64.310 64.310 64.446 -0.136 RESID 63 (S): H 7.806 7.806 7.929 -0.123 RESID 64 (H): HA 4.446 4.446 4.361 0.085 RESID 64 (H): C 175.604 175.604 176.874 -1.270 RESID 64 (H): CA 58.333 58.333 59.360 -1.027 RESID 64 (H): CB 28.833 28.833 30.029 -1.196 RESID 65 (N): N 114.784 114.784 116.028 -1.244 RESID 65 (N): HA 4.789 4.789 4.784 0.005 RESID 65 (N): C 175.329 175.329 175.901 -0.572 RESID 65 (N): CA 53.019 53.019 53.082 -0.063 RESID 65 (N): CB 38.141 38.141 38.509 -0.368 RESID 65 (N): H 8.389 8.389 8.608 -0.219 RESID 66 (Y): N 120.287 120.287 123.032 -2.745 RESID 66 (Y): HA 3.748 3.748 4.352 -0.604 RESID 66 (Y): C 176.527 176.527 177.712 -1.185 RESID 66 (Y): CA 62.672 62.672 62.019 0.653 RESID 66 (Y): CB 38.904 38.904 38.395 0.509 RESID 66 (Y): H 7.662 7.662 8.373 -0.711 RESID 67 (G): N 103.685 103.685 104.628 -0.943 RESID 67 (G): C 177.252 177.252 176.317 0.935 RESID 67 (G): CA 47.363 47.363 47.178 0.185 RESID 67 (G): H 8.668 8.668 9.071 -0.403 RESID 68 (E): N 121.489 121.489 121.957 -0.468 RESID 68 (E): HA 4.047 4.047 4.284 -0.237 RESID 68 (E): C 179.516 179.516 178.771 0.745 RESID 68 (E): CA 59.342 59.342 58.836 0.506 RESID 68 (E): CB 29.630 29.630 29.842 -0.212 RESID 68 (E): H 7.883 7.883 7.672 0.211 RESID 69 (V): N 119.841 119.841 121.775 -1.934 RESID 69 (V): HA 3.759 3.759 3.701 0.058 RESID 69 (V): C 179.768 179.768 177.360 2.408 RESID 69 (V): CA 65.695 65.695 65.886 -0.191 RESID 69 (V): CB 31.470 31.470 31.512 -0.042 RESID 69 (V): H 7.784 7.784 8.490 -0.706 RESID 70 (K): N 123.640 123.640 120.113 3.527 RESID 70 (K): HA 3.869 3.869 3.799 0.070 RESID 70 (K): C 178.263 178.263 178.283 -0.020 RESID 70 (K): CA 60.013 60.013 59.844 0.169 RESID 70 (K): CB 32.220 32.220 31.772 0.448 RESID 70 (K): H 8.674 8.674 8.355 0.319 RESID 71 (A): N 120.115 120.115 121.350 -1.235 RESID 71 (A): HA 4.108 4.108 4.211 -0.103 RESID 71 (A): C 181.044 181.044 179.693 1.351 RESID 71 (A): CA 55.051 55.051 54.988 0.063 RESID 71 (A): CB 17.915 17.915 18.155 -0.240 RESID 71 (A): H 7.993 7.993 7.682 0.311 RESID 72 (A): N 120.161 120.161 121.049 -0.888 RESID 72 (A): HA 4.127 4.127 4.015 0.112 RESID 72 (A): C 181.120 181.120 179.281 1.839 RESID 72 (A): CA 54.873 54.873 54.927 -0.054 RESID 72 (A): CB 17.974 17.974 18.194 -0.220 RESID 72 (A): H 7.849 7.849 8.172 -0.323 RESID 73 (Y): N 120.300 120.300 120.766 -0.466 RESID 73 (Y): HA 4.152 4.152 4.099 0.053 RESID 73 (Y): C 176.011 176.011 177.696 -1.685 RESID 73 (Y): CA 61.419 61.419 61.881 -0.462 RESID 73 (Y): CB 37.911 37.911 38.675 -0.764 RESID 73 (Y): H 7.766 7.766 8.396 -0.630 RESID 74 (E): N 118.837 118.837 118.771 0.066 RESID 74 (E): HA 3.505 3.505 3.839 -0.334 RESID 74 (E): C 179.329 179.329 178.969 0.360 RESID 74 (E): CA 59.521 59.521 59.284 0.237 RESID 74 (E): CB 28.934 28.934 29.003 -0.069 RESID 74 (E): H 8.403 8.403 8.639 -0.236 RESID 75 (A): N 119.568 119.568 123.632 -4.064 RESID 75 (A): HA 4.102 4.102 3.941 0.161 RESID 75 (A): C 180.230 180.230 179.517 0.713 RESID 75 (A): CA 55.079 55.079 55.287 -0.208 RESID 75 (A): CB 17.973 17.973 18.241 -0.268 RESID 75 (A): H 8.164 8.164 8.155 0.009 RESID 76 (A): N 120.251 120.251 121.310 -1.059 RESID 76 (A): HA 4.019 4.019 4.033 -0.014 RESID 76 (A): C 180.922 180.922 179.394 1.528 RESID 76 (A): CA 55.079 55.079 54.721 0.358 RESID 76 (A): CB 17.210 17.210 18.273 -1.063 RESID 76 (A): H 7.789 7.789 8.000 -0.211 RESID 77 (F): N 119.554 119.554 120.038 -0.484 RESID 77 (F): HA 3.708 3.708 3.993 -0.285 RESID 77 (F): C 176.659 176.659 176.904 -0.245 RESID 77 (F): CA 62.432 62.432 61.456 0.976 RESID 77 (F): CB 38.440 38.440 39.068 -0.628 RESID 77 (F): H 8.973 8.973 8.615 0.358 RESID 78 (N): N 117.251 117.251 117.439 -0.188 RESID 78 (N): HA 4.269 4.269 4.091 0.178 RESID 78 (N): C 177.890 177.890 177.483 0.407 RESID 78 (N): CA 56.710 56.710 56.161 0.549 RESID 78 (N): CB 38.200 38.200 37.931 0.269 RESID 78 (N): H 8.570 8.570 8.519 0.051 RESID 79 (N): N 116.886 116.886 119.603 -2.717 RESID 79 (N): HA 4.403 4.403 4.345 0.058 RESID 79 (N): C 177.944 177.944 177.002 0.942 RESID 79 (N): CA 56.388 56.388 56.704 -0.316 RESID 79 (N): CB 38.474 38.474 38.530 -0.056 RESID 79 (N): H 8.024 8.024 8.584 -0.560 RESID 80 (A): N 122.968 122.968 122.998 -0.030 RESID 80 (A): HA 4.150 4.150 3.902 0.248 RESID 80 (A): C 179.021 179.021 179.188 -0.167 RESID 80 (A): CA 55.167 55.167 54.982 0.185 RESID 80 (A): CB 19.622 19.622 18.261 1.361 RESID 80 (A): H 7.822 7.822 7.980 -0.158 RESID 81 (F): N 118.985 118.985 118.867 0.118 RESID 81 (F): HA 3.524 3.524 3.855 -0.331 RESID 81 (F): C 176.967 176.967 177.363 -0.396 RESID 81 (F): CA 61.517 61.517 61.762 -0.245 RESID 81 (F): CB 39.290 39.290 38.931 0.359 RESID 81 (F): H 9.153 9.153 8.310 0.843 RESID 82 (N): N 115.838 115.838 118.198 -2.360 RESID 82 (N): HA 4.117 4.117 4.300 -0.183 RESID 82 (N): C 177.549 177.549 177.243 0.306 RESID 82 (N): CA 56.567 56.567 56.729 -0.162 RESID 82 (N): CB 38.339 38.339 38.770 -0.431 RESID 82 (N): H 8.107 8.107 8.520 -0.413 RESID 83 (A): N 121.943 121.943 123.660 -1.717 RESID 83 (A): HA 4.124 4.124 3.977 0.147 RESID 83 (A): C 181.340 181.340 179.458 1.882 RESID 83 (A): CA 55.554 55.554 54.962 0.592 RESID 83 (A): CB 18.162 18.162 18.318 -0.156 RESID 83 (A): H 7.657 7.657 8.119 -0.462 RESID 84 (V): N 120.288 120.288 119.936 0.352 RESID 84 (V): HA 3.581 3.581 3.313 0.268 RESID 84 (V): C 178.747 178.747 176.916 1.831 RESID 84 (V): CA 66.871 66.871 65.762 1.109 RESID 84 (V): CB 31.289 31.289 30.858 0.431 RESID 84 (V): H 8.543 8.543 8.156 0.387 RESID 85 (R): N 120.392 120.392 119.843 0.549 RESID 85 (R): HA 3.524 3.524 3.675 -0.151 RESID 85 (R): C 178.340 178.340 177.948 0.392 RESID 85 (R): CA 60.834 60.834 60.022 0.812 RESID 85 (R): CB 29.877 29.877 29.758 0.119 RESID 85 (R): H 8.720 8.720 7.978 0.742 RESID 86 (N): N 115.109 115.109 117.539 -2.430 RESID 86 (N): HA 4.349 4.349 4.383 -0.034 RESID 86 (N): C 177.923 177.923 177.396 0.527 RESID 86 (N): CA 56.539 56.539 56.717 -0.178 RESID 86 (N): CB 38.013 38.013 38.410 -0.397 RESID 86 (N): H 7.892 7.892 8.458 -0.566 RESID 87 (K): N 120.739 120.739 120.824 -0.085 RESID 87 (K): HA 4.061 4.061 3.983 0.078 RESID 87 (K): C 179.724 179.724 178.962 0.762 RESID 87 (K): CA 59.869 59.869 59.750 0.119 RESID 87 (K): CB 31.714 31.714 32.491 -0.777 RESID 87 (K): H 7.687 7.687 7.911 -0.224 RESID 88 (Y): N 120.461 120.461 118.850 1.611 RESID 88 (Y): HA 3.998 3.998 4.190 -0.192 RESID 88 (Y): C 178.911 178.911 178.298 0.613 RESID 88 (Y): CA 62.794 62.794 59.085 3.709 RESID 88 (Y): CB 38.270 38.270 37.668 0.602 RESID 88 (Y): H 8.418 8.418 8.601 -0.183 RESID 89 (V): N 120.906 120.906 119.651 1.255 RESID 89 (V): HA 3.460 3.460 3.430 0.030 RESID 89 (V): C 178.153 178.153 177.355 0.798 RESID 89 (V): CA 67.787 67.787 66.382 1.405 RESID 89 (V): CB 31.781 31.781 31.729 0.052 RESID 89 (V): H 8.651 8.651 8.600 0.051 RESID 90 (Q): N 117.370 117.370 118.690 -1.320 RESID 90 (Q): HA 3.946 3.946 3.897 0.049 RESID 90 (Q): C 179.230 179.230 178.994 0.236 RESID 90 (Q): CA 59.095 59.095 59.136 -0.041 RESID 90 (Q): CB 28.013 28.013 28.236 -0.223 RESID 90 (Q): H 7.920 7.920 8.315 -0.395 RESID 91 (R): N 119.216 119.216 118.760 0.456 RESID 91 (R): HA 3.935 3.935 3.958 -0.023 RESID 91 (R): C 178.845 178.845 178.914 -0.069 RESID 91 (R): CA 59.041 59.041 59.560 -0.519 RESID 91 (R): CB 30.174 30.174 30.198 -0.024 RESID 91 (R): H 7.842 7.842 8.395 -0.553 RESID 92 (F): N 120.877 120.877 120.520 0.357 RESID 92 (F): HA 3.672 3.672 4.183 -0.511 RESID 92 (F): C 177.890 177.890 177.898 -0.008 RESID 92 (F): CA 61.095 61.095 60.190 0.905 RESID 92 (F): CB 38.939 38.939 38.621 0.318 RESID 92 (F): H 8.154 8.154 8.183 -0.029 RESID 93 (Q): N 116.618 116.618 119.371 -2.753 RESID 93 (Q): HA 3.816 3.816 2.771 1.045 RESID 93 (Q): C 177.769 177.769 177.674 0.095 RESID 93 (Q): CA 57.915 57.915 58.233 -0.318 RESID 93 (Q): CB 28.344 28.344 28.458 -0.114 RESID 93 (Q): H 8.371 8.371 8.612 -0.241 RESID 94 (A): N 119.167 119.167 120.511 -1.344 RESID 94 (A): HA 4.081 4.081 3.893 0.188 RESID 94 (A): C 179.065 179.065 179.105 -0.040 RESID 94 (A): CA 53.947 53.947 54.908 -0.962 RESID 94 (A): CB 18.723 18.723 17.988 0.735 RESID 94 (A): H 7.665 7.665 7.866 -0.201 RESID 95 (T): N 109.028 109.028 111.996 -2.968 RESID 95 (T): HA 4.022 4.022 4.121 -0.099 RESID 95 (T): C 175.022 175.022 175.069 -0.047 RESID 95 (T): CA 63.130 63.130 64.142 -1.012 RESID 95 (T): CB 69.716 69.716 68.749 0.967 RESID 95 (T): H 7.414 7.414 7.736 -0.322 RESID 96 (Y): N 120.700 120.700 114.762 5.938 RESID 96 (Y): HA 4.173 4.173 4.746 -0.573 RESID 96 (Y): C 175.758 175.758 175.952 -0.194 RESID 96 (Y): CA 58.662 58.662 57.110 1.552 RESID 96 (Y): CB 38.425 38.425 38.282 0.143 RESID 96 (Y): H 7.593 7.593 6.954 0.639 RESID 97 (N): N 118.895 118.895 118.524 0.371 RESID 97 (N): HA 4.495 4.495 4.582 -0.087 RESID 97 (N): C 174.879 174.879 176.188 -1.309 RESID 97 (N): CA 53.038 53.038 54.819 -1.780 RESID 97 (N): CB 38.883 38.883 38.738 0.145 RESID 97 (N): H 7.880 7.880 7.394 0.486 RESID 98 (N): N 118.142 118.142 116.370 1.772 RESID 98 (N): HA 4.517 4.517 4.217 0.300 RESID 98 (N): C 175.242 175.242 175.617 -0.375 RESID 98 (N): CA 53.241 53.241 56.120 -2.878 RESID 98 (N): CB 38.891 38.891 37.156 1.735 RESID 98 (N): H 8.049 8.049 7.904 0.145 RESID 99 (A): N 123.158 123.158 125.832 -2.674 RESID 99 (A): HA 4.221 4.221 4.336 -0.115 RESID 99 (A): C 178.318 178.318 176.953 1.365 RESID 99 (A): CA 53.033 53.033 52.949 0.084 RESID 99 (A): CB 19.190 19.190 17.085 2.105 RESID 99 (A): H 8.074 8.074 8.074 -0.000 RESID 100 (T): N 111.603 111.603 116.329 -4.726 RESID 100 (T): HA 4.185 4.185 4.392 -0.207 RESID 100 (T): C 175.165 175.165 174.530 0.635 RESID 100 (T): CA 62.241 62.241 62.186 0.055 RESID 100 (T): CB 69.704 69.704 70.365 -0.661 RESID 100 (T): H 7.962 7.962 8.093 -0.131 RESID 101 (E): N 121.750 121.750 121.676 0.074 RESID 101 (E): HA 4.189 4.189 4.633 -0.444 RESID 101 (E): C 176.802 176.802 174.866 1.936 RESID 101 (E): CA 56.896 56.896 56.912 -0.016 RESID 101 (E): CB 30.091 30.091 30.414 -0.323 RESID 101 (E): H 8.222 8.222 8.512 -0.290 RESID 102 (Q): N 119.603 119.603 118.910 0.693 RESID 102 (Q): HA 4.151 4.151 4.438 -0.287 RESID 102 (Q): C 176.318 176.318 175.205 1.113 RESID 102 (Q): CA 56.038 56.038 56.100 -0.062 RESID 102 (Q): CB 29.479 29.479 30.076 -0.597 RESID 102 (Q): H 8.223 8.223 8.348 -0.125 RESID 103 (E): N 120.937 120.937 121.201 -0.264 RESID 103 (E): HA 4.139 4.139 4.150 -0.011 RESID 103 (E): C 177.252 177.252 176.855 0.397 RESID 103 (E): CA 57.052 57.052 56.590 0.462 RESID 103 (E): CB 30.312 30.312 28.242 2.070 RESID 103 (E): H 8.300 8.300 8.251 0.049 RESID 104 (G): N 108.984 108.984 110.841 -1.857 RESID 104 (G): C 174.319 174.319 173.797 0.522 RESID 104 (G): CA 45.491 45.491 45.781 -0.290 RESID 104 (G): H 8.362 8.362 8.108 0.254 RESID 105 (K): N 119.978 119.978 119.459 0.519 RESID 105 (K): HA 4.265 4.265 3.949 0.316 RESID 105 (K): C 176.714 176.714 176.384 0.330 RESID 105 (K): CA 56.271 56.271 56.401 -0.130 RESID 105 (K): CB 33.275 33.275 32.819 0.456 RESID 105 (K): H 7.994 7.994 7.487 0.507 RESID 106 (T): N 114.432 114.432 111.170 3.262 RESID 106 (T): HA 4.205 4.205 4.380 -0.175 RESID 106 (T): C 174.055 174.055 173.631 0.424 RESID 106 (T): CA 61.841 61.841 62.353 -0.512 RESID 106 (T): CB 69.768 69.768 68.971 0.797 RESID 106 (T): H 8.030 8.030 8.085 -0.055 RESID 107 (Y): N 122.272 122.272 117.862 4.410 RESID 107 (Y): HA 4.506 4.506 4.796 -0.290 RESID 107 (Y): C 175.340 175.340 173.386 1.954 RESID 107 (Y): CA 57.651 57.651 55.986 1.665 RESID 107 (Y): CB 39.115 39.115 38.093 1.022 RESID 107 (Y): H 8.157 8.157 7.118 1.039 RESID 108 (I): N 123.219 123.219 122.081 1.138 RESID 108 (I): HA 3.988 3.988 4.432 -0.444 RESID 108 (I): C 175.857 175.857 174.664 1.193 RESID 108 (I): CA 60.583 60.583 60.098 0.485 RESID 108 (I): CB 39.016 39.016 40.633 -1.617 RESID 108 (I): H 8.039 8.039 7.367 0.672 RESID 109 (Q): N 124.364 124.364 121.438 2.926 RESID 109 (Q): HA 4.105 4.105 4.594 -0.489 RESID 109 (Q): C 176.494 176.494 174.265 2.229 RESID 109 (Q): CA 56.295 56.295 54.628 1.667 RESID 109 (Q): CB 29.114 29.114 31.911 -2.797 RESID 109 (Q): H 8.351 8.351 8.180 0.171 RESID 110 (G): N 110.412 110.412 107.791 2.621 RESID 110 (G): C 173.945 173.945 172.924 1.021 RESID 110 (G): CA 45.280 45.280 45.163 0.117 RESID 110 (G): H 8.393 8.393 8.398 -0.005 RESID 111 (E): N 119.844 119.844 117.890 1.954 RESID 111 (E): HA 4.364 4.364 4.539 -0.175 RESID 111 (E): C 176.835 176.835 174.491 2.344 RESID 111 (E): CA 56.102 56.102 55.227 0.875 RESID 111 (E): CB 31.042 31.042 32.545 -1.503 RESID 111 (E): H 8.048 8.048 8.228 -0.180 RESID 112 (T): N 115.918 115.918 108.849 7.069 RESID 112 (T): HA 4.542 4.542 4.754 -0.212 RESID 112 (T): C 173.604 173.604 172.932 0.672 RESID 112 (T): CA 59.839 59.839 59.363 0.476 RESID 112 (T): CB 68.958 68.958 70.390 -1.432 RESID 112 (T): H 8.316 8.316 8.121 0.195 RESID 113 (P): HA 4.245 4.245 4.340 -0.095 RESID 113 (P): C 178.355 178.355 178.697 -0.342 RESID 113 (P): CA 64.445 64.445 65.424 -0.979 RESID 113 (P): CB 31.900 31.900 32.230 -0.330 RESID 114 (E): N 117.729 117.729 118.637 -0.908 RESID 114 (E): HA 4.044 4.044 4.013 0.031 RESID 114 (E): C 178.505 178.505 178.494 0.011 RESID 114 (E): CA 58.862 58.862 59.440 -0.578 RESID 114 (E): CB 29.464 29.464 29.015 0.449 RESID 114 (E): H 8.486 8.486 8.790 -0.304 RESID 115 (Q): N 120.000 120.000 119.847 0.153 RESID 115 (Q): HA 4.073 4.073 4.168 -0.095 RESID 115 (Q): C 177.747 177.747 177.712 0.035 RESID 115 (Q): CA 57.373 57.373 58.688 -1.315 RESID 115 (Q): CB 28.959 28.959 28.406 0.553 RESID 115 (Q): H 7.950 7.950 8.064 -0.114 RESID 116 (A): N 123.137 123.137 121.902 1.235 RESID 116 (A): HA 4.054 4.054 4.088 -0.034 RESID 116 (A): C 179.219 179.219 179.225 -0.006 RESID 116 (A): CA 54.150 54.150 54.312 -0.162 RESID 116 (A): CB 18.688 18.688 18.212 0.476 RESID 116 (A): H 8.308 8.308 7.826 0.482 RESID 117 (N): N 115.870 115.870 117.976 -2.106 RESID 117 (N): HA 4.493 4.493 4.578 -0.085 RESID 117 (N): C 176.252 176.252 177.547 -1.295 RESID 117 (N): CA 54.662 54.662 55.507 -0.845 RESID 117 (N): CB 38.772 38.772 38.665 0.107 RESID 117 (N): H 8.216 8.216 8.079 0.137 RESID 118 (A): N 121.741 121.741 123.052 -1.311 RESID 118 (A): HA 4.086 4.086 4.122 -0.036 RESID 118 (A): C 179.153 179.153 180.021 -0.868 RESID 118 (A): CA 54.154 54.154 54.742 -0.588 RESID 118 (A): CB 18.741 18.741 18.313 0.428 RESID 118 (A): H 7.852 7.852 8.181 -0.329 RESID 119 (R): N 117.528 117.528 118.469 -0.941 RESID 119 (R): HA 4.014 4.014 4.113 -0.099 RESID 119 (R): C 177.593 177.593 177.711 -0.118 RESID 119 (R): CA 58.086 58.086 57.662 0.424 RESID 119 (R): CB 30.387 30.387 29.533 0.854 RESID 119 (R): H 7.897 7.897 7.973 -0.076 RESID 120 (Y): N 119.079 119.079 119.938 -0.859 RESID 120 (Y): HA 4.347 4.347 4.325 0.022 RESID 120 (Y): C 176.549 176.549 176.005 0.544 RESID 120 (Y): CA 59.157 59.157 60.102 -0.945 RESID 120 (Y): CB 38.425 38.425 39.288 -0.863 RESID 120 (Y): H 7.861 7.861 7.958 -0.097 RESID 121 (L): N 120.192 120.192 111.246 8.946 RESID 121 (L): HA 4.036 4.036 4.584 -0.548 RESID 121 (L): C 178.076 178.076 175.612 2.464 RESID 121 (L): CA 55.859 55.859 54.646 1.213 RESID 121 (L): CB 42.330 42.330 43.422 -1.091 RESID 121 (L): H 7.906 7.906 7.864 0.042 RESID 122 (K): N 119.592 119.592 123.469 -3.877 RESID 122 (K): HA 4.107 4.107 4.262 -0.155 RESID 122 (K): C 177.076 177.076 176.853 0.223 RESID 122 (K): CA 57.162 57.162 56.547 0.614 RESID 122 (K): CB 32.829 32.829 31.672 1.157 RESID 122 (K): H 7.837 7.837 7.880 -0.043 RESID 123 (R): N 120.579 120.579 123.734 -3.155 RESID 123 (R): HA 4.205 4.205 4.030 0.175 RESID 123 (R): C 177.000 177.000 174.093 2.907 RESID 123 (R): CA 56.805 56.805 56.974 -0.169 RESID 123 (R): CB 30.714 30.714 30.347 0.367 RESID 123 (R): H 7.963 7.963 8.170 -0.207 RESID 124 (V): N 119.201 119.201 121.628 -2.427 RESID 124 (V): HA 3.972 3.972 4.358 -0.386 RESID 124 (V): C 177.109 177.109 176.915 0.194 RESID 124 (V): CA 62.807 62.807 61.974 0.833 RESID 124 (V): CB 32.573 32.573 31.752 0.822 RESID 124 (V): H 8.021 8.021 8.519 -0.498 RESID 125 (G): N 110.920 110.920 110.804 0.116 RESID 125 (G): C 174.121 174.121 174.951 -0.830 RESID 125 (G): CA 45.477 45.477 45.502 -0.024 RESID 125 (G): H 8.232 8.232 8.672 -0.440 RESID 126 (A): N 122.742 122.742 123.312 -0.570 RESID 126 (A): HA 4.200 4.200 3.939 0.261 RESID 126 (A): C 177.835 177.835 177.763 0.072 RESID 126 (A): CA 52.604 52.604 52.501 0.103 RESID 126 (A): CB 19.365 19.365 17.395 1.970 RESID 126 (A): H 7.975 7.975 7.791 0.184 RESID 127 (A): N 121.841 121.841 122.883 -1.042 RESID 127 (A): HA 4.167 4.167 4.110 0.057 RESID 127 (A): C 177.747 177.747 176.302 1.445 RESID 127 (A): CA 52.630 52.630 52.352 0.278 RESID 127 (A): CB 19.223 19.223 19.826 -0.603 RESID 127 (A): H 8.167 8.167 8.331 -0.164 RESID 128 (N): N 116.418 116.418 118.163 -1.745 RESID 128 (N): HA 4.583 4.583 4.891 -0.308 RESID 128 (N): C 175.131 175.131 174.044 1.087 RESID 128 (N): CA 53.322 53.322 52.419 0.903 RESID 128 (N): CB 38.847 38.847 40.375 -1.528 RESID 128 (N): H 8.215 8.215 8.246 -0.031 RESID 129 (N): N 118.026 118.026 118.613 -0.587 RESID 129 (N): HA 4.567 4.567 4.641 -0.074 RESID 129 (N): C 175.155 175.155 173.952 1.203 RESID 129 (N): CA 53.480 53.480 53.358 0.121 RESID 129 (N): CB 38.787 38.787 39.371 -0.584 RESID 129 (N): H 8.224 8.224 8.714 -0.490 RESID 130 (Q): N 119.026 119.026 117.616 1.410 RESID 130 (Q): HA 4.185 4.185 4.050 0.135 RESID 130 (Q): C 175.568 175.568 174.059 1.509 RESID 130 (Q): CA 56.182 56.182 56.869 -0.687 RESID 130 (Q): CB 29.460 29.460 28.574 0.886 RESID 130 (Q): H 8.218 8.218 8.299 -0.081 RESID 131 (N): N 119.416 119.416 115.408 4.008 RESID 131 (N): HA 4.878 4.878 5.006 -0.128 RESID 131 (N): C 173.421 173.421 172.875 0.546 RESID 131 (N): CA 51.273 51.273 51.036 0.237 RESID 131 (N): CB 38.907 38.907 39.048 -0.141 RESID 131 (N): H 8.350 8.350 8.191 0.159 RESID 132 (P): HA 4.307 4.307 4.678 -0.371 RESID 132 (P): C 176.890 176.890 176.304 0.586 RESID 132 (P): CA 63.235 63.235 62.683 0.552 RESID 132 (P): CB 32.138 32.138 32.702 -0.564 RESID 133 (A): N 122.558 122.558 122.173 0.385 RESID 133 (A): HA 4.202 4.202 4.516 -0.314 RESID 133 (A): C 177.747 177.747 177.070 0.677 RESID 133 (A): CA 52.465 52.465 52.323 0.142 RESID 133 (A): CB 19.155 19.155 19.235 -0.080 RESID 133 (A): H 8.187 8.187 8.395 -0.208 RESID 134 (A): N 122.193 122.193 121.700 0.493 RESID 134 (A): HA 4.163 4.163 4.079 0.084 RESID 134 (A): C 177.953 177.953 176.868 1.085 RESID 134 (A): CA 52.725 52.725 52.474 0.251 RESID 134 (A): CB 19.312 19.312 17.936 1.376 RESID 134 (A): H 8.038 8.038 8.466 -0.428 RESID 135 (E): N 118.884 118.884 120.125 -1.241 RESID 135 (E): HA 4.136 4.136 4.597 -0.461 RESID 135 (E): C 176.274 176.274 175.030 1.244 RESID 135 (E): CA 56.686 56.686 56.095 0.591 RESID 135 (E): CB 30.476 30.476 30.659 -0.183 RESID 135 (E): H 8.231 8.231 8.280 -0.049 RESID 136 (D): N 120.916 120.916 124.389 -3.473 RESID 136 (D): HA 4.480 4.480 4.818 -0.338 RESID 136 (D): C 176.615 176.615 176.664 -0.049 RESID 136 (D): CA 54.701 54.701 53.262 1.439 RESID 136 (D): CB 41.317 41.317 42.737 -1.420 RESID 136 (D): H 8.258 8.258 8.434 -0.176 RESID 137 (K): N 121.719 121.719 119.766 1.953 RESID 137 (K): HA 4.210 4.210 4.197 0.013 RESID 137 (K): C 177.483 177.483 177.244 0.239 RESID 137 (K): CA 56.745 56.745 56.941 -0.196 RESID 137 (K): CB 32.522 32.522 32.506 0.016 RESID 137 (K): H 8.284 8.284 8.353 -0.069 RESID 138 (G): N 108.480 108.480 105.751 2.729 RESID 138 (G): C 174.154 174.154 174.209 -0.055 RESID 138 (G): CA 45.663 45.663 45.500 0.163 RESID 138 (G): H 8.377 8.377 8.530 -0.153 RESID 139 (A): N 122.732 122.732 121.068 1.664 RESID 139 (A): HA 4.300 4.300 4.651 -0.351 RESID 139 (A): C 178.164 178.164 177.885 0.279 RESID 139 (A): CA 52.793 52.793 51.203 1.590 RESID 139 (A): CB 19.354 19.354 18.735 0.619 RESID 139 (A): H 8.006 8.006 8.112 -0.106 RESID 140 (T): N 112.414 112.414 114.296 -1.882 RESID 140 (T): HA 4.285 4.285 4.215 0.070 RESID 140 (T): C 174.670 174.670 174.662 0.008 RESID 140 (T): CA 61.672 61.672 63.700 -2.028 RESID 140 (T): CB 69.764 69.764 69.053 0.711 RESID 140 (T): H 8.091 8.091 7.896 0.195 RESID 141 (T): N 118.127 118.127 116.363 1.764 RESID 141 (T): HA 4.538 4.538 4.736 -0.198 RESID 141 (T): C 172.989 172.989 173.022 -0.033 RESID 141 (T): CA 59.935 59.935 61.324 -1.389 RESID 141 (T): CB 69.680 69.680 70.392 -0.712 RESID 141 (T): H 8.135 8.135 7.918 0.217 RESID 142 (P): HA 4.305 4.305 4.385 -0.080 RESID 142 (P): C 177.098 177.098 177.012 0.086 RESID 142 (P): CA 63.549 63.549 63.566 -0.018 RESID 142 (P): CB 32.102 32.102 32.313 -0.211 RESID 143 (A): N 123.195 123.195 121.006 2.189 RESID 143 (A): HA 4.205 4.205 4.069 0.136 RESID 143 (A): C 178.307 178.307 177.129 1.178 RESID 143 (A): CA 52.886 52.886 52.395 0.491 RESID 143 (A): CB 19.282 19.282 17.599 1.683 RESID 143 (A): H 8.327 8.327 8.150 0.177 RESID 144 (S): N 114.303 114.303 114.516 -0.213 RESID 144 (S): HA 4.324 4.324 4.260 0.064 RESID 144 (S): C 175.231 175.231 174.418 0.813 RESID 144 (S): CA 58.478 58.478 58.625 -0.147 RESID 144 (S): CB 63.893 63.893 63.440 0.453 RESID 144 (S): H 8.192 8.192 7.923 0.269 RESID 145 (K): N 122.586 122.586 127.153 -4.567 RESID 145 (K): HA 4.175 4.175 4.504 -0.329 RESID 145 (K): C 177.331 177.331 175.699 1.632 RESID 145 (K): CA 57.218 57.218 55.810 1.407 RESID 145 (K): CB 32.760 32.760 32.299 0.461 RESID 145 (K): H 8.343 8.343 8.414 -0.071 RESID 146 (E): N 120.369 120.369 124.254 -3.885 RESID 146 (E): HA 4.140 4.140 4.427 -0.287 RESID 146 (E): C 177.356 177.356 176.265 1.091 RESID 146 (E): CA 56.956 56.956 55.737 1.219 RESID 146 (E): CB 29.880 29.880 29.627 0.253 RESID 146 (E): H 8.267 8.267 8.608 -0.341 RESID 147 (E): N 120.931 120.931 124.041 -3.110 RESID 147 (E): HA 4.119 4.119 3.945 0.174 RESID 147 (E): C 177.176 177.176 175.240 1.936 RESID 147 (E): CA 57.401 57.401 57.026 0.375 RESID 147 (E): CB 30.145 30.145 29.699 0.446 RESID 147 (E): H 8.237 8.237 8.674 -0.437 RESID 148 (A): N 123.637 123.637 122.553 1.084 RESID 148 (A): HA 4.163 4.163 4.460 -0.297 RESID 148 (A): C 178.562 178.562 176.811 1.751 RESID 148 (A): CA 53.382 53.382 52.612 0.770 RESID 148 (A): CB 18.897 18.897 20.454 -1.557 RESID 148 (A): H 8.167 8.167 8.371 -0.204 RESID 149 (K): N 118.968 118.968 119.261 -0.293 RESID 149 (K): HA 4.147 4.147 4.634 -0.487 RESID 149 (K): C 177.645 177.645 174.482 3.163 RESID 149 (K): CA 57.162 57.162 56.182 0.980 RESID 149 (K): CB 32.812 32.812 34.711 -1.899 RESID 149 (K): H 8.048 8.048 8.446 -0.398 RESID 150 (K): N 121.244 121.244 121.697 -0.453 RESID 150 (K): HA 4.147 4.147 4.670 -0.523 RESID 150 (K): C 177.582 177.582 175.112 2.470 RESID 150 (K): CA 57.401 57.401 55.574 1.827 RESID 150 (K): CB 32.994 32.994 34.319 -1.325 RESID 150 (K): H 8.131 8.131 8.246 -0.115 RESID 151 (S): N 115.843 115.843 114.479 1.364 RESID 151 (S): HA 4.311 4.311 4.839 -0.528 RESID 151 (S): C 175.417 175.417 172.566 2.851 RESID 151 (S): CA 59.247 59.247 57.838 1.409 RESID 151 (S): CB 63.593 63.593 64.792 -1.199 RESID 151 (S): H 8.229 8.229 8.591 -0.362 RESID 152 (E): N 122.338 122.338 120.122 2.216 RESID 152 (E): HA 4.144 4.144 5.050 -0.906 RESID 152 (E): C 177.135 177.135 174.711 2.424 RESID 152 (E): CA 57.430 57.430 55.441 1.989 RESID 152 (E): CB 30.208 30.208 31.868 -1.660 RESID 152 (E): H 8.312 8.312 8.682 -0.370 RESID 153 (A): N 123.058 123.058 123.172 -0.114 RESID 153 (A): HA 4.130 4.130 4.447 -0.317 RESID 153 (A): C 178.426 178.426 176.815 1.611 RESID 153 (A): CA 53.321 53.321 51.739 1.582 RESID 153 (A): CB 18.996 18.996 20.261 -1.265 RESID 153 (A): H 8.092 8.092 8.488 -0.396 RESID 154 (A): N 121.307 121.307 121.283 0.024 RESID 154 (A): HA 4.150 4.150 3.930 0.220 RESID 154 (A): C 178.483 178.483 176.716 1.767 RESID 154 (A): CA 53.174 53.174 53.456 -0.282 RESID 154 (A): CB 19.013 19.013 18.081 0.932 RESID 154 (A): H 8.013 8.013 8.316 -0.303 RESID 155 (A): N 121.517 121.517 122.568 -1.051 RESID 155 (A): HA 4.150 4.150 4.225 -0.075 RESID 155 (A): C 178.670 178.670 176.824 1.846 RESID 155 (A): CA 53.136 53.136 52.117 1.019 RESID 155 (A): CB 19.055 19.055 19.599 -0.544 RESID 155 (A): H 7.986 7.986 8.347 -0.361 RESID 156 (K): N 118.967 118.967 120.012 -1.045 RESID 156 (K): HA 4.123 4.123 4.139 -0.016 RESID 156 (K): C 177.120 177.120 175.239 1.881 RESID 156 (K): CA 57.118 57.118 57.155 -0.037 RESID 156 (K): CB 32.901 32.901 29.869 3.032 RESID 156 (K): H 8.054 8.054 8.403 -0.349 RESID 157 (N): N 117.758 117.758 117.538 0.220 RESID 157 (N): HA 4.500 4.500 4.517 -0.017 RESID 157 (N): C 175.326 175.326 175.363 -0.037 RESID 157 (N): CA 54.458 54.458 53.382 1.076 RESID 157 (N): CB 38.994 38.994 38.432 0.562 RESID 157 (N): H 8.207 8.207 8.109 0.098 RESID 158 (A): N 123.238 123.238 120.734 2.504 RESID 158 (A): HA 4.194 4.194 4.055 0.139 RESID 158 (A): C 178.494 178.494 178.089 0.405 RESID 158 (A): CA 53.028 53.028 52.318 0.710 RESID 158 (A): CB 19.069 19.069 16.787 2.282 RESID 158 (A): H 8.066 8.066 8.047 0.019 RESID 159 (G): N 106.816 106.816 107.108 -0.292 RESID 159 (G): C 174.529 174.529 173.982 0.547 RESID 159 (G): CA 45.508 45.508 44.432 1.076 RESID 159 (G): H 8.262 8.262 8.250 0.012 RESID 160 (K): N 119.667 119.667 120.129 -0.462 RESID 160 (K): HA 4.204 4.204 4.147 0.057 RESID 160 (K): C 176.769 176.769 176.479 0.290 RESID 160 (K): CA 56.333 56.333 56.980 -0.647 RESID 160 (K): CB 33.206 33.206 32.426 0.780 RESID 160 (K): H 7.972 7.972 8.349 -0.377 RESID 161 (A): N 124.164 124.164 126.213 -2.049 RESID 161 (A): HA 4.204 4.204 4.828 -0.624 RESID 161 (A): C 177.692 177.692 175.772 1.920 RESID 161 (A): CA 52.607 52.607 51.809 0.798 RESID 161 (A): CB 19.264 19.264 20.456 -1.192 RESID 161 (A): H 8.220 8.220 8.332 -0.112 RESID 162 (A): N 122.558 122.558 121.532 1.026 RESID 162 (A): HA 4.196 4.196 5.131 -0.935 RESID 162 (A): C 178.479 178.479 177.495 0.984 RESID 162 (A): CA 52.814 52.814 51.835 0.979 RESID 162 (A): CB 19.324 19.324 20.395 -1.071 RESID 162 (A): H 8.145 8.145 9.409 -1.264 RESID 163 (G): N 107.088 107.088 108.155 -1.067 RESID 163 (G): C 174.176 174.176 173.852 0.324 RESID 163 (G): CA 45.398 45.398 45.228 0.170 RESID 163 (G): H 8.221 8.221 8.781 -0.560 RESID 164 (K): N 119.914 119.914 120.330 -0.416 RESID 164 (K): HA 4.208 4.208 4.812 -0.604 RESID 164 (K): C 176.285 176.285 176.136 0.149 RESID 164 (K): CA 56.210 56.210 55.621 0.589 RESID 164 (K): CB 33.330 33.330 35.388 -2.058 RESID 164 (K): H 7.985 7.985 8.735 -0.750 RESID 165 (A): N 124.487 124.487 124.881 -0.394 RESID 165 (A): HA 4.207 4.207 4.588 -0.381 RESID 165 (A): C 177.450 177.450 176.206 1.244 RESID 165 (A): CA 52.085 52.085 52.372 -0.287 RESID 165 (A): CB 19.379 19.379 19.358 0.021 RESID 165 (A): H 8.195 8.195 8.428 -0.233 RESID 166 (L): N 122.587 122.587 122.031 0.556 RESID 166 (L): HA 4.490 4.490 4.754 -0.264 RESID 166 (L): C 175.557 175.557 176.171 -0.614 RESID 166 (L): CA 52.863 52.863 53.472 -0.609 RESID 166 (L): CB 41.637 41.637 42.127 -0.490 RESID 166 (L): H 8.171 8.171 8.263 -0.092 RESID 167 (P): HA 4.329 4.329 4.548 -0.219 RESID 167 (P): C 177.120 177.120 175.906 1.214 RESID 167 (P): CA 62.975 62.975 62.608 0.367 RESID 167 (P): CB 32.288 32.288 32.269 0.019 RESID 168 (K): N 121.028 121.028 118.582 2.446 RESID 168 (K): HA 4.232 4.232 4.815 -0.583 RESID 168 (K): C 177.186 177.186 176.070 1.116 RESID 168 (K): CA 56.533 56.533 55.558 0.975 RESID 168 (K): CB 33.177 33.177 34.935 -1.758 RESID 168 (K): H 8.407 8.407 8.687 -0.280 RESID 169 (T): N 114.199 114.199 113.977 0.222 RESID 169 (T): HA 4.302 4.302 4.719 -0.417 RESID 169 (T): C 174.626 174.626 173.111 1.515 RESID 169 (T): CA 61.484 61.484 61.227 0.257 RESID 169 (T): CB 69.446 69.446 70.093 -0.647 RESID 169 (T): H 8.066 8.066 8.312 -0.246 RESID 170 (S): N 117.128 117.128 117.882 -0.754 RESID 170 (S): HA 4.670 4.670 4.730 -0.060 RESID 170 (S): C 174.275 174.275 173.981 0.294 RESID 170 (S): CA 58.323 58.323 58.207 0.116 RESID 170 (S): CB 63.519 63.519 63.829 -0.310 RESID 170 (S): H 8.252 8.252 8.317 -0.065 RESID 171 (A): N 125.482 125.482 123.660 1.822 RESID 171 (A): HA 4.238 4.238 4.305 -0.067 RESID 171 (A): C 177.683 177.683 177.223 0.460 RESID 171 (A): CA 52.580 52.580 52.524 0.056 RESID 171 (A): CB 19.397 19.397 19.229 0.168 RESID 171 (A): H 8.256 8.256 8.062 0.194 RESID 172 (V): N 118.703 118.703 119.534 -0.831 RESID 172 (V): HA 3.906 3.906 4.168 -0.262 RESID 172 (V): C 176.077 176.077 174.829 1.248 RESID 172 (V): CA 62.194 62.194 62.729 -0.535 RESID 172 (V): CB 32.858 32.858 32.298 0.560 RESID 172 (V): H 7.944 7.944 7.596 0.348 RESID 173 (K): N 124.438 124.438 124.039 0.399 RESID 173 (K): C 176.175 176.175 175.060 1.115 RESID 173 (K): CA 57.432 57.432 55.034 2.398 RESID 173 (K): CB 29.838 29.838 33.933 -4.095 RESID 173 (K): H 8.225 8.225 8.562 -0.337 N HA C CA CB H RESID 3 (D): -2.042 ----- 1.510 1.233 -2.123 0.324 RESID 4 (E): -1.604 -0.515 1.998 0.663 -0.245 -0.158 RESID 5 (A): -3.060 -0.323 2.376 0.641 0.153 -0.140 RESID 6 (T): -1.178 -0.619 1.411 0.920 0.736 0.125 RESID 7 (D): -4.076 -0.351 1.786 0.152 -1.915 -0.208 RESID 8 (A): -3.631 -0.356 1.890 0.879 -0.799 -0.338 RESID 9 (A): -1.142 -0.483 2.492 0.920 -1.329 0.484 RESID 10 (R): -1.201 -0.357 1.145 0.869 -0.174 -0.497 RESID 11 (N): -1.857 -0.017 0.610 0.215 0.031 0.180 RESID 12 (N): -2.282 -0.306 1.347 0.017 -0.997 -0.376 RESID 13 (D): 2.294 -0.725 0.810 1.810 -2.742 0.080 RESID 14 (G): 1.673 ----- 1.115 -0.259 ----- 0.066 RESID 15 (A): -2.147 -0.538 1.809 1.881 1.618 -0.073 RESID 16 (Y): -3.170 0.551 0.510 -3.244 2.264 -0.074 RESID 17 (Y): 4.630 -0.395 -0.850 0.055 -1.407 -0.073 RESID 18 (L): 3.299 -0.277 -0.788 -0.561 0.573 -0.525 RESID 19 (Q): 4.060 0.165 1.557 -0.472 2.305 -0.343 RESID 20 (T): 4.416 -0.210 0.827 -0.890 -0.664 -0.386 RESID 21 (Q): 0.184 -0.247 0.470 0.719 -0.645 0.004 RESID 22 (F): 1.401 0.483 2.130 -1.875 1.810 0.223 RESID 23 (T): 1.609 -0.192 0.775 -0.929 0.286 -0.107 RESID 24 (N): 0.977 -0.212 0.557 -0.608 -0.702 -0.286 RESID 25 (A): -0.758 -0.305 -0.048 0.467 0.514 -0.439 RESID 26 (D): -2.783 -0.088 0.762 -0.700 -0.315 -0.549 RESID 27 (K): 0.734 -0.117 1.125 -0.326 0.144 0.011 RESID 28 (V): 0.679 -1.245 -0.501 0.721 -1.011 0.703 RESID 29 (N): -0.350 -0.077 1.362 -0.145 -0.810 -0.399 RESID 30 (E): 1.507 0.174 -0.657 0.198 0.641 -0.146 RESID 31 (Y): -0.055 0.379 1.490 -0.003 0.492 -0.507 RESID 32 (L): -0.256 -0.375 1.279 0.529 1.003 0.524 RESID 33 (A): 0.579 0.112 1.539 0.015 -0.674 -0.511 RESID 34 (Q): -1.298 -0.095 0.126 -0.446 -0.339 0.301 RESID 35 (H): -3.852 -0.092 -0.965 1.234 -1.921 -0.609 RESID 36 (D): 0.956 -0.397 -0.825 1.451 3.306 -0.614 RESID 37 (G): -4.056 ----- 1.544 0.550 ----- 0.069 RESID 38 (E): 1.184 0.059 0.785 0.339 0.288 -0.357 RESID 39 (I): 1.202 -0.271 0.522 -0.232 -0.017 -0.244 RESID 40 (R): -2.968 -0.205 0.284 1.196 -0.504 0.053 RESID 41 (A): -0.894 -0.074 1.268 -0.076 -0.186 -0.270 RESID 42 (E): -0.922 0.019 1.606 1.062 0.395 -0.354 RESID 43 (A): 3.058 -0.200 -0.081 1.149 -1.232 0.212 RESID 44 (A): -3.454 -0.214 -0.081 0.626 -0.991 0.168 RESID 45 (A): -4.099 -0.186 0.629 -0.330 -0.389 -0.526 RESID 46 (D): 2.490 0.060 0.052 0.217 1.125 -0.102 RESID 47 (P): ----- -0.204 1.687 0.520 0.335 ----- RESID 48 (A): 0.446 -0.071 1.537 0.753 -0.307 0.328 RESID 49 (V): 1.340 -0.179 -0.050 -0.137 -0.776 -0.022 RESID 50 (V): 1.993 -0.079 2.479 0.349 1.340 0.166 RESID 51 (A): -2.068 0.242 1.537 -0.144 0.095 -0.280 RESID 52 (A): 1.061 0.213 1.527 0.082 -0.096 0.024 RESID 53 (K): 2.836 -0.448 -1.147 -0.804 -0.279 0.764 RESID 54 (A): 0.234 0.049 1.814 0.258 -0.776 -0.005 RESID 55 (A): -1.934 -0.269 0.409 0.468 -0.941 -0.436 RESID 56 (L): -0.367 0.041 -0.888 -0.719 0.806 -0.722 RESID 57 (D): -0.969 -0.101 0.025 -0.405 -0.731 0.309 RESID 58 (A): -2.070 -0.258 -0.239 -0.652 -1.325 -0.288 RESID 59 (V): -0.581 -0.104 0.341 0.446 1.208 0.001 RESID 60 (E): 1.212 -0.148 0.530 -0.970 -0.103 0.437 RESID 61 (G): 4.412 ----- 0.755 0.795 ----- 0.095 RESID 62 (G): 0.767 ----- 0.155 0.073 ----- 0.037 RESID 63 (S): 0.166 0.101 1.112 -0.179 -0.136 -0.123 RESID 64 (H): ----- 0.085 -1.270 -1.027 -1.196 ----- RESID 65 (N): -1.244 0.005 -0.572 -0.063 -0.368 -0.219 RESID 66 (Y): -2.745 -0.604 -1.185 0.653 0.509 -0.711 RESID 67 (G): -0.943 ----- 0.935 0.185 ----- -0.403 RESID 68 (E): -0.468 -0.237 0.745 0.506 -0.212 0.211 RESID 69 (V): -1.934 0.058 2.408 -0.191 -0.042 -0.706 RESID 70 (K): 3.527 0.070 -0.020 0.169 0.448 0.319 RESID 71 (A): -1.235 -0.103 1.351 0.063 -0.240 0.311 RESID 72 (A): -0.888 0.112 1.839 -0.054 -0.220 -0.323 RESID 73 (Y): -0.466 0.053 -1.685 -0.462 -0.764 -0.630 RESID 74 (E): 0.066 -0.334 0.360 0.237 -0.069 -0.236 RESID 75 (A): -4.064 0.161 0.713 -0.208 -0.268 0.009 RESID 76 (A): -1.059 -0.014 1.528 0.358 -1.063 -0.211 RESID 77 (F): -0.484 -0.285 -0.245 0.976 -0.628 0.358 RESID 78 (N): -0.188 0.178 0.407 0.549 0.269 0.051 RESID 79 (N): -2.717 0.058 0.942 -0.316 -0.056 -0.560 RESID 80 (A): -0.030 0.248 -0.167 0.185 1.361 -0.158 RESID 81 (F): 0.118 -0.331 -0.396 -0.245 0.359 0.843 RESID 82 (N): -2.360 -0.183 0.306 -0.162 -0.431 -0.413 RESID 83 (A): -1.717 0.147 1.882 0.592 -0.156 -0.462 RESID 84 (V): 0.352 0.268 1.831 1.109 0.431 0.387 RESID 85 (R): 0.549 -0.151 0.392 0.812 0.119 0.742 RESID 86 (N): -2.430 -0.034 0.527 -0.178 -0.397 -0.566 RESID 87 (K): -0.085 0.078 0.762 0.119 -0.777 -0.224 RESID 88 (Y): 1.611 -0.192 0.613 3.709 0.602 -0.183 RESID 89 (V): 1.255 0.030 0.798 1.405 0.052 0.051 RESID 90 (Q): -1.320 0.049 0.236 -0.041 -0.223 -0.395 RESID 91 (R): 0.456 -0.023 -0.069 -0.519 -0.024 -0.553 RESID 92 (F): 0.357 -0.511 -0.008 0.905 0.318 -0.029 RESID 93 (Q): -2.753 1.045 0.095 -0.318 -0.114 -0.241 RESID 94 (A): -1.344 0.188 -0.040 -0.962 0.735 -0.201 RESID 95 (T): -2.968 -0.099 -0.047 -1.012 0.967 -0.322 RESID 96 (Y): 5.938 -0.573 -0.194 1.552 0.143 0.639 RESID 97 (N): 0.371 -0.087 -1.309 -1.780 0.145 0.486 RESID 98 (N): 1.772 0.300 -0.375 -2.878 1.735 0.145 RESID 99 (A): -2.674 -0.115 1.365 0.084 2.105 -0.000 RESID 100 (T): -4.726 -0.207 0.635 0.055 -0.661 -0.131 RESID 101 (E): 0.074 -0.444 1.936 -0.016 -0.323 -0.290 RESID 102 (Q): 0.693 -0.287 1.113 -0.062 -0.597 -0.125 RESID 103 (E): -0.264 -0.011 0.397 0.462 2.070 0.049 RESID 104 (G): -1.857 ----- 0.522 -0.290 ----- 0.254 RESID 105 (K): 0.519 0.316 0.330 -0.130 0.456 0.507 RESID 106 (T): 3.262 -0.175 0.424 -0.512 0.797 -0.055 RESID 107 (Y): 4.410 -0.290 1.954 1.665 1.022 1.039 RESID 108 (I): 1.138 -0.444 1.193 0.485 -1.617 0.672 RESID 109 (Q): 2.926 -0.489 2.229 1.667 -2.797 0.171 RESID 110 (G): 2.621 ----- 1.021 0.117 ----- -0.005 RESID 111 (E): 1.954 -0.175 2.344 0.875 -1.503 -0.180 RESID 112 (T): 7.069 -0.212 0.672 0.476 -1.432 0.195 RESID 113 (P): ----- -0.095 -0.342 -0.979 -0.330 ----- RESID 114 (E): -0.908 0.031 0.011 -0.578 0.449 -0.304 RESID 115 (Q): 0.153 -0.095 0.035 -1.315 0.553 -0.114 RESID 116 (A): 1.235 -0.034 -0.006 -0.162 0.476 0.482 RESID 117 (N): -2.106 -0.085 -1.295 -0.845 0.107 0.137 RESID 118 (A): -1.311 -0.036 -0.868 -0.588 0.428 -0.329 RESID 119 (R): -0.941 -0.099 -0.118 0.424 0.854 -0.076 RESID 120 (Y): -0.859 0.022 0.544 -0.945 -0.863 -0.097 RESID 121 (L): 8.946 -0.548 2.464 1.213 -1.091 0.042 RESID 122 (K): -3.877 -0.155 0.223 0.614 1.157 -0.043 RESID 123 (R): -3.155 0.175 2.907 -0.169 0.367 -0.207 RESID 124 (V): -2.427 -0.386 0.194 0.833 0.822 -0.498 RESID 125 (G): 0.116 ----- -0.830 -0.024 ----- -0.440 RESID 126 (A): -0.570 0.261 0.072 0.103 1.970 0.184 RESID 127 (A): -1.042 0.057 1.445 0.278 -0.603 -0.164 RESID 128 (N): -1.745 -0.308 1.087 0.903 -1.528 -0.031 RESID 129 (N): -0.587 -0.074 1.203 0.121 -0.584 -0.490 RESID 130 (Q): 1.410 0.135 1.509 -0.687 0.886 -0.081 RESID 131 (N): 4.008 -0.128 0.546 0.237 -0.141 0.159 RESID 132 (P): ----- -0.371 0.586 0.552 -0.564 ----- RESID 133 (A): 0.385 -0.314 0.677 0.142 -0.080 -0.208 RESID 134 (A): 0.493 0.084 1.085 0.251 1.376 -0.428 RESID 135 (E): -1.241 -0.461 1.244 0.591 -0.183 -0.049 RESID 136 (D): -3.473 -0.338 -0.049 1.439 -1.420 -0.176 RESID 137 (K): 1.953 0.013 0.239 -0.196 0.016 -0.069 RESID 138 (G): 2.729 ----- -0.055 0.163 ----- -0.153 RESID 139 (A): 1.664 -0.351 0.279 1.590 0.619 -0.106 RESID 140 (T): -1.882 0.070 0.008 -2.028 0.711 0.195 RESID 141 (T): 1.764 -0.198 -0.033 -1.389 -0.712 0.217 RESID 142 (P): ----- -0.080 0.086 -0.018 -0.211 ----- RESID 143 (A): 2.189 0.136 1.178 0.491 1.683 0.177 RESID 144 (S): -0.213 0.064 0.813 -0.147 0.453 0.269 RESID 145 (K): -4.567 -0.329 1.632 1.407 0.461 -0.071 RESID 146 (E): -3.885 -0.287 1.091 1.219 0.253 -0.341 RESID 147 (E): -3.110 0.174 1.936 0.375 0.446 -0.437 RESID 148 (A): 1.084 -0.297 1.751 0.770 -1.557 -0.204 RESID 149 (K): -0.293 -0.487 3.163 0.980 -1.899 -0.398 RESID 150 (K): -0.453 -0.523 2.470 1.827 -1.325 -0.115 RESID 151 (S): 1.364 -0.528 2.851 1.409 -1.199 -0.362 RESID 152 (E): 2.216 -0.906 2.424 1.989 -1.660 -0.370 RESID 153 (A): -0.114 -0.317 1.611 1.582 -1.265 -0.396 RESID 154 (A): 0.024 0.220 1.767 -0.282 0.932 -0.303 RESID 155 (A): -1.051 -0.075 1.846 1.019 -0.544 -0.361 RESID 156 (K): -1.045 -0.016 1.881 -0.037 3.032 -0.349 RESID 157 (N): 0.220 -0.017 -0.037 1.076 0.562 0.098 RESID 158 (A): 2.504 0.139 0.405 0.710 2.282 0.019 RESID 159 (G): -0.292 ----- 0.547 1.076 ----- 0.012 RESID 160 (K): -0.462 0.057 0.290 -0.647 0.780 -0.377 RESID 161 (A): -2.049 -0.624 1.920 0.798 -1.192 -0.112 RESID 162 (A): 1.026 -0.935 0.984 0.979 -1.071 -1.264 RESID 163 (G): -1.067 ----- 0.324 0.170 ----- -0.560 RESID 164 (K): -0.416 -0.604 0.149 0.589 -2.058 -0.750 RESID 165 (A): -0.394 -0.381 1.244 -0.287 0.021 -0.233 RESID 166 (L): 0.556 -0.264 -0.614 -0.609 -0.490 -0.092 RESID 167 (P): ----- -0.219 1.214 0.367 0.019 ----- RESID 168 (K): 2.446 -0.583 1.116 0.975 -1.758 -0.280 RESID 169 (T): 0.222 -0.417 1.515 0.257 -0.647 -0.246 RESID 170 (S): -0.754 -0.060 0.294 0.116 -0.310 -0.065 RESID 171 (A): 1.822 -0.067 0.460 0.056 0.168 0.194 RESID 172 (V): -0.831 -0.262 1.248 -0.535 0.560 0.348 RESID 173 (K): 0.399 ----- 1.115 2.398 -4.095 -0.337 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 165 Average Difference: 0.108 +/- 2.260 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 180 Average Difference: 0.125 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 172 Average Difference: -0.726 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 172 Average Difference: -0.213 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 161 Average Difference: 0.086 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 165 Average Difference: 0.097 +/- 0.349 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 176.503 -2.888 RESID 2 (A): CA 51.931 51.931 52.706 -0.775 RESID 2 (A): CB 19.336 19.336 19.059 0.277 RESID 3 (D): N 119.221 119.221 118.575 0.646 RESID 3 (D): C 176.000 176.000 174.910 1.090 RESID 3 (D): CA 54.671 54.671 54.527 0.144 RESID 3 (D): CB 41.168 41.168 41.046 0.122 RESID 3 (D): H 8.604 8.604 8.544 0.060 RESID 4 (E): N 120.721 120.721 119.755 0.966 RESID 4 (E): HA 4.141 4.141 4.446 -0.305 RESID 4 (E): C 176.725 176.725 174.783 1.942 RESID 4 (E): CA 57.192 57.192 56.223 0.969 RESID 4 (E): CB 30.124 30.124 30.342 -0.218 RESID 4 (E): H 8.524 8.524 8.198 0.326 RESID 5 (A): N 123.768 123.768 123.382 0.386 RESID 5 (A): HA 4.244 4.244 4.587 -0.343 RESID 5 (A): C 178.450 178.450 177.067 1.383 RESID 5 (A): CA 52.881 52.881 52.104 0.777 RESID 5 (A): CB 19.174 19.174 20.102 -0.928 RESID 5 (A): H 8.381 8.381 7.578 0.803 RESID 6 (T): N 112.206 112.206 113.495 -1.289 RESID 6 (T): HA 4.186 4.186 4.245 -0.059 RESID 6 (T): C 174.868 174.868 174.363 0.505 RESID 6 (T): CA 62.343 62.343 62.312 0.031 RESID 6 (T): CB 69.818 69.818 68.961 0.857 RESID 6 (T): H 7.993 7.993 8.069 -0.076 RESID 7 (D): N 121.490 121.490 120.996 0.494 RESID 7 (D): HA 4.480 4.480 4.378 0.102 RESID 7 (D): C 176.571 176.571 174.886 1.685 RESID 7 (D): CA 54.839 54.839 55.023 -0.184 RESID 7 (D): CB 41.138 41.138 41.177 -0.039 RESID 7 (D): H 8.213 8.213 7.351 0.862 RESID 8 (A): N 123.333 123.333 123.535 -0.202 RESID 8 (A): HA 4.162 4.162 4.395 -0.233 RESID 8 (A): C 178.131 178.131 176.286 1.845 RESID 8 (A): CA 53.132 53.132 51.861 1.271 RESID 8 (A): CB 19.049 19.049 20.420 -1.371 RESID 8 (A): H 8.070 8.070 8.325 -0.255 RESID 9 (A): N 120.874 120.874 122.864 -1.990 RESID 9 (A): HA 4.155 4.155 4.040 0.115 RESID 9 (A): C 178.241 178.241 177.554 0.687 RESID 9 (A): CA 52.936 52.936 53.039 -0.103 RESID 9 (A): CB 18.970 18.970 17.741 1.228 RESID 9 (A): H 8.037 8.037 8.161 -0.124 RESID 10 (R): N 118.211 118.211 122.318 -4.107 RESID 10 (R): HA 4.175 4.175 4.490 -0.315 RESID 10 (R): C 176.395 176.395 175.869 0.526 RESID 10 (R): CA 56.349 56.349 54.556 1.793 RESID 10 (R): CB 30.709 30.709 30.462 0.247 RESID 10 (R): H 7.934 7.934 8.485 -0.551 RESID 11 (N): N 118.115 118.115 120.576 -2.461 RESID 11 (N): HA 4.590 4.590 4.536 0.054 RESID 11 (N): C 175.253 175.253 174.528 0.725 RESID 11 (N): CA 53.648 53.648 54.114 -0.466 RESID 11 (N): CB 38.964 38.964 37.818 1.146 RESID 11 (N): H 8.199 8.199 8.560 -0.361 RESID 12 (N): N 118.415 118.415 121.636 -3.221 RESID 12 (N): HA 4.585 4.585 4.794 -0.209 RESID 12 (N): C 175.165 175.165 173.228 1.937 RESID 12 (N): CA 53.604 53.604 53.245 0.360 RESID 12 (N): CB 38.813 38.813 41.002 -2.189 RESID 12 (N): H 8.303 8.303 8.079 0.224 RESID 13 (D): N 119.625 119.625 119.747 -0.122 RESID 13 (D): HA 4.481 4.481 4.407 0.074 RESID 13 (D): C 177.044 177.044 175.300 1.744 RESID 13 (D): CA 54.761 54.761 55.402 -0.641 RESID 13 (D): CB 41.221 41.221 41.198 0.023 RESID 13 (D): H 8.192 8.192 8.632 -0.440 RESID 14 (G): N 108.182 108.182 104.322 3.860 RESID 14 (G): C 174.461 174.461 172.456 2.005 RESID 14 (G): CA 45.614 45.614 45.602 0.012 RESID 14 (G): H 8.268 8.268 8.169 0.099 RESID 15 (A): N 122.474 122.474 123.181 -0.707 RESID 15 (A): HA 4.128 4.128 4.473 -0.345 RESID 15 (A): C 177.988 177.988 175.944 2.044 RESID 15 (A): CA 52.704 52.704 51.141 1.563 RESID 15 (A): CB 19.039 19.039 21.143 -2.104 RESID 15 (A): H 7.961 7.961 8.312 -0.351 RESID 16 (Y): N 118.223 118.223 116.841 1.382 RESID 16 (Y): HA 4.315 4.315 4.329 -0.014 RESID 16 (Y): C 176.132 176.132 176.745 -0.613 RESID 16 (Y): CA 58.709 58.709 59.097 -0.388 RESID 16 (Y): CB 38.657 38.657 35.721 2.936 RESID 16 (Y): H 7.961 7.961 8.053 -0.092 RESID 17 (Y): N 119.362 119.362 120.306 -0.944 RESID 17 (Y): HA 4.322 4.322 4.096 0.226 RESID 17 (Y): C 175.747 175.747 175.659 0.088 RESID 17 (Y): CA 58.323 58.323 61.378 -3.055 RESID 17 (Y): CB 38.615 38.615 37.403 1.212 RESID 17 (Y): H 7.750 7.750 8.878 -1.128 RESID 18 (L): N 121.587 121.587 121.439 0.148 RESID 18 (L): HA 4.121 4.121 4.283 -0.162 RESID 18 (L): C 177.395 177.395 177.614 -0.219 RESID 18 (L): CA 55.495 55.495 56.538 -1.044 RESID 18 (L): CB 42.395 42.395 42.169 0.226 RESID 18 (L): H 7.776 7.776 7.870 -0.094 RESID 19 (Q): N 119.410 119.410 112.419 6.991 RESID 19 (Q): HA 4.178 4.178 4.095 0.083 RESID 19 (Q): C 176.571 176.571 175.433 1.138 RESID 19 (Q): CA 56.686 56.686 57.006 -0.320 RESID 19 (Q): CB 29.259 29.259 26.179 3.080 RESID 19 (Q): H 8.078 8.078 8.062 0.016 RESID 20 (T): N 112.828 112.828 109.990 2.838 RESID 20 (T): HA 4.152 4.152 4.388 -0.236 RESID 20 (T): C 174.703 174.703 173.381 1.322 RESID 20 (T): CA 62.225 62.225 61.609 0.616 RESID 20 (T): CB 69.588 69.588 68.934 0.654 RESID 20 (T): H 7.897 7.897 7.957 -0.060 RESID 21 (Q): N 120.484 120.484 117.779 2.705 RESID 21 (Q): HA 4.145 4.145 3.969 0.176 RESID 21 (Q): C 175.747 175.747 175.115 0.632 RESID 21 (Q): CA 56.269 56.269 56.586 -0.317 RESID 21 (Q): CB 28.945 28.945 26.497 2.448 RESID 21 (Q): H 8.112 8.112 8.344 -0.232 RESID 22 (F): N 119.271 119.271 119.265 0.006 RESID 22 (F): HA 4.661 4.661 4.524 0.137 RESID 22 (F): C 176.274 176.274 175.016 1.258 RESID 22 (F): CA 57.622 57.622 58.155 -0.533 RESID 22 (F): CB 39.955 39.955 38.954 1.001 RESID 22 (F): H 8.001 8.001 8.394 -0.393 RESID 23 (T): N 114.028 114.028 109.871 4.157 RESID 23 (T): HA 4.184 4.184 4.307 -0.123 RESID 23 (T): C 174.659 174.659 174.779 -0.120 RESID 23 (T): CA 62.125 62.125 61.294 0.831 RESID 23 (T): CB 69.587 69.587 69.464 0.123 RESID 23 (T): H 8.236 8.236 7.640 0.596 RESID 24 (N): N 119.156 119.156 119.164 -0.008 RESID 24 (N): HA 4.595 4.595 4.279 0.316 RESID 24 (N): C 175.769 175.769 175.110 0.659 RESID 24 (N): CA 53.826 53.826 54.656 -0.829 RESID 24 (N): CB 38.564 38.564 38.147 0.417 RESID 24 (N): H 8.284 8.284 8.125 0.159 RESID 25 (A): N 122.503 122.503 119.020 3.483 RESID 25 (A): HA 3.974 3.974 4.213 -0.239 RESID 25 (A): C 178.549 178.549 177.915 0.634 RESID 25 (A): CA 54.516 54.516 52.910 1.606 RESID 25 (A): CB 18.887 18.887 18.824 0.063 RESID 25 (A): H 8.131 8.131 7.595 0.536 RESID 26 (D): N 116.807 116.807 119.274 -2.467 RESID 26 (D): HA 4.348 4.348 4.271 0.077 RESID 26 (D): C 178.736 178.736 177.721 1.015 RESID 26 (D): CA 56.785 56.785 57.473 -0.688 RESID 26 (D): CB 40.350 40.350 40.763 -0.413 RESID 26 (D): H 8.246 8.246 8.659 -0.413 RESID 27 (K): N 119.106 119.106 118.728 0.378 RESID 27 (K): HA 4.065 4.065 4.076 -0.011 RESID 27 (K): C 179.450 179.450 178.971 0.479 RESID 27 (K): CA 58.443 58.443 59.017 -0.574 RESID 27 (K): CB 32.115 32.115 32.066 0.049 RESID 27 (K): H 7.906 7.906 7.657 0.249 RESID 28 (V): N 120.261 120.261 120.500 -0.239 RESID 28 (V): HA 2.804 2.804 4.041 -1.237 RESID 28 (V): C 177.285 177.285 178.020 -0.735 RESID 28 (V): CA 65.637 65.637 65.993 -0.356 RESID 28 (V): CB 31.040 31.040 31.354 -0.314 RESID 28 (V): H 7.838 7.838 7.687 0.151 RESID 29 (N): N 117.992 117.992 117.738 0.254 RESID 29 (N): HA 4.314 4.314 4.490 -0.176 RESID 29 (N): C 178.845 178.845 177.629 1.216 RESID 29 (N): CA 56.448 56.448 56.427 0.021 RESID 29 (N): CB 37.787 37.787 38.459 -0.672 RESID 29 (N): H 8.139 8.139 8.584 -0.445 RESID 30 (E): N 121.014 121.014 120.620 0.394 RESID 30 (E): HA 4.055 4.055 3.996 0.059 RESID 30 (E): C 178.175 178.175 178.619 -0.444 RESID 30 (E): CA 59.604 59.604 59.568 0.036 RESID 30 (E): CB 29.761 29.761 29.572 0.189 RESID 30 (E): H 7.910 7.910 7.823 0.087 RESID 31 (Y): N 121.437 121.437 120.660 0.777 RESID 31 (Y): HA 4.245 4.245 4.278 -0.033 RESID 31 (Y): C 178.867 178.867 177.998 0.869 RESID 31 (Y): CA 61.653 61.653 62.195 -0.542 RESID 31 (Y): CB 38.812 38.812 38.535 0.277 RESID 31 (Y): H 7.610 7.610 7.541 0.069 RESID 32 (L): N 118.315 118.315 118.766 -0.451 RESID 32 (L): HA 3.659 3.659 3.983 -0.324 RESID 32 (L): C 180.153 180.153 178.575 1.578 RESID 32 (L): CA 57.725 57.725 57.438 0.287 RESID 32 (L): CB 41.548 41.548 41.684 -0.136 RESID 32 (L): H 8.579 8.579 8.330 0.249 RESID 33 (A): N 121.314 121.314 120.530 0.784 RESID 33 (A): HA 4.114 4.114 4.149 -0.035 RESID 33 (A): C 181.548 181.548 180.221 1.327 RESID 33 (A): CA 55.039 55.039 54.766 0.273 RESID 33 (A): CB 17.734 17.734 18.539 -0.805 RESID 33 (A): H 7.953 7.953 8.038 -0.085 RESID 34 (Q): N 117.231 117.231 118.721 -1.490 RESID 34 (Q): HA 3.901 3.901 3.936 -0.035 RESID 34 (Q): C 177.615 177.615 177.315 0.300 RESID 34 (Q): CA 57.749 57.749 58.231 -0.482 RESID 34 (Q): CB 28.378 28.378 28.789 -0.411 RESID 34 (Q): H 8.070 8.070 8.290 -0.220 RESID 35 (H): N 111.918 111.918 117.051 -5.133 RESID 35 (H): HA 4.732 4.732 4.713 0.019 RESID 35 (H): C 173.934 173.934 174.876 -0.942 RESID 35 (H): CA 55.347 55.347 56.089 -0.742 RESID 35 (H): CB 28.086 28.086 29.569 -1.483 RESID 35 (H): H 7.256 7.256 7.794 -0.538 RESID 36 (D): N 121.473 121.473 121.524 -0.051 RESID 36 (D): HA 4.121 4.121 4.335 -0.214 RESID 36 (D): C 177.164 177.164 178.185 -1.021 RESID 36 (D): CA 59.222 59.222 58.206 1.016 RESID 36 (D): CB 43.886 43.886 40.883 3.003 RESID 36 (D): H 7.094 7.094 7.618 -0.524 RESID 37 (G): N 103.875 103.875 107.381 -3.506 RESID 37 (G): C 177.395 177.395 175.484 1.911 RESID 37 (G): CA 47.485 47.485 47.103 0.382 RESID 37 (G): H 8.736 8.736 8.712 0.024 RESID 38 (E): N 122.558 122.558 121.602 0.956 RESID 38 (E): HA 4.074 4.074 3.991 0.083 RESID 38 (E): C 179.417 179.417 178.733 0.684 RESID 38 (E): CA 59.354 59.354 58.685 0.669 RESID 38 (E): CB 29.799 29.799 29.486 0.313 RESID 38 (E): H 7.783 7.783 8.032 -0.249 RESID 39 (I): N 121.413 121.413 119.572 1.841 RESID 39 (I): HA 3.246 3.246 3.249 -0.003 RESID 39 (I): C 178.417 178.417 177.425 0.992 RESID 39 (I): CA 65.046 65.046 65.668 -0.622 RESID 39 (I): CB 37.715 37.715 37.621 0.094 RESID 39 (I): H 8.047 8.047 8.195 -0.148 RESID 40 (R): N 117.064 117.064 119.211 -2.147 RESID 40 (R): HA 3.969 3.969 3.430 0.539 RESID 40 (R): C 179.021 179.021 178.282 0.739 RESID 40 (R): CA 60.849 60.849 58.132 2.717 RESID 40 (R): CB 29.979 29.979 28.738 1.241 RESID 40 (R): H 8.510 8.510 7.827 0.683 RESID 41 (A): N 120.884 120.884 122.750 -1.866 RESID 41 (A): HA 4.117 4.117 4.063 0.054 RESID 41 (A): C 180.823 180.823 179.400 1.423 RESID 41 (A): CA 55.068 55.068 54.942 0.126 RESID 41 (A): CB 18.045 18.045 17.968 0.077 RESID 41 (A): H 7.915 7.915 8.527 -0.612 RESID 42 (E): N 118.623 118.623 119.232 -0.609 RESID 42 (E): HA 4.024 4.024 3.943 0.081 RESID 42 (E): C 180.285 180.285 178.393 1.892 RESID 42 (E): CA 59.843 59.843 58.970 0.873 RESID 42 (E): CB 29.767 29.767 29.631 0.136 RESID 42 (E): H 7.933 7.933 8.066 -0.133 RESID 43 (A): N 122.509 122.509 120.852 1.657 RESID 43 (A): HA 3.763 3.763 3.903 -0.140 RESID 43 (A): C 178.357 178.357 179.846 -1.489 RESID 43 (A): CA 55.406 55.406 54.828 0.577 RESID 43 (A): CB 17.269 17.269 18.342 -1.073 RESID 43 (A): H 8.434 8.434 7.692 0.742 RESID 44 (A): N 114.523 114.523 119.715 -5.192 RESID 44 (A): HA 4.188 4.188 4.113 0.075 RESID 44 (A): C 177.416 177.416 177.964 -0.548 RESID 44 (A): CA 53.799 53.799 54.110 -0.311 RESID 44 (A): CB 18.670 18.670 18.766 -0.096 RESID 44 (A): H 7.932 7.932 7.911 0.021 RESID 45 (A): N 115.713 115.713 118.013 -2.300 RESID 45 (A): HA 4.235 4.235 4.486 -0.251 RESID 45 (A): C 177.641 177.641 176.980 0.661 RESID 45 (A): CA 51.118 51.118 51.357 -0.239 RESID 45 (A): CB 19.204 19.204 19.432 -0.228 RESID 45 (A): H 7.090 7.090 7.549 -0.459 RESID 46 (D): N 123.519 123.519 120.850 2.669 RESID 46 (D): HA 4.644 4.644 4.666 -0.022 RESID 46 (D): C 175.984 175.984 175.720 0.264 RESID 46 (D): CA 52.811 52.811 53.223 -0.412 RESID 46 (D): CB 43.436 43.436 41.952 1.484 RESID 46 (D): H 7.418 7.418 7.429 -0.011 RESID 47 (P): HA 4.119 4.119 4.250 -0.131 RESID 47 (P): C 179.417 179.417 177.742 1.675 RESID 47 (P): CA 65.717 65.717 65.326 0.391 RESID 47 (P): CB 32.289 32.289 32.028 0.261 RESID 48 (A): N 119.935 119.935 119.828 0.107 RESID 48 (A): HA 4.208 4.208 4.179 0.029 RESID 48 (A): C 181.410 181.410 179.959 1.451 RESID 48 (A): CA 55.188 55.188 54.921 0.267 RESID 48 (A): CB 18.165 18.165 18.308 -0.143 RESID 48 (A): H 8.562 8.562 7.815 0.747 RESID 49 (V): N 121.702 121.702 119.904 1.798 RESID 49 (V): HA 3.459 3.459 3.634 -0.175 RESID 49 (V): C 177.604 177.604 177.963 -0.359 RESID 49 (V): CA 66.655 66.655 66.749 -0.094 RESID 49 (V): CB 31.400 31.400 32.049 -0.649 RESID 49 (V): H 7.719 7.719 7.445 0.274 RESID 50 (V): N 120.070 120.070 117.389 2.681 RESID 50 (V): HA 3.598 3.598 3.750 -0.152 RESID 50 (V): C 180.131 180.131 177.725 2.406 RESID 50 (V): CA 66.686 66.686 66.460 0.225 RESID 50 (V): CB 32.437 32.437 31.207 1.230 RESID 50 (V): H 8.386 8.386 8.327 0.059 RESID 51 (A): N 120.237 120.237 121.916 -1.679 RESID 51 (A): HA 4.183 4.183 4.035 0.148 RESID 51 (A): C 180.713 180.713 179.236 1.477 RESID 51 (A): CA 55.171 55.171 55.154 0.017 RESID 51 (A): CB 18.139 18.139 18.043 0.096 RESID 51 (A): H 7.875 7.875 8.244 -0.369 RESID 52 (A): N 121.575 121.575 121.968 -0.393 RESID 52 (A): HA 4.192 4.192 4.056 0.136 RESID 52 (A): C 181.021 181.021 179.691 1.330 RESID 52 (A): CA 54.992 54.992 55.348 -0.356 RESID 52 (A): CB 18.272 18.272 18.192 0.080 RESID 52 (A): H 7.869 7.869 8.007 -0.138 RESID 53 (K): N 122.648 122.648 119.475 3.173 RESID 53 (K): HA 3.598 3.598 3.896 -0.298 RESID 53 (K): C 177.472 177.472 178.610 -1.138 RESID 53 (K): CA 57.958 57.958 58.836 -0.878 RESID 53 (K): CB 32.140 32.140 32.110 0.030 RESID 53 (K): H 9.412 9.412 8.565 0.847 RESID 54 (A): N 120.764 120.764 120.891 -0.127 RESID 54 (A): HA 4.112 4.112 4.116 -0.004 RESID 54 (A): C 181.109 181.109 179.519 1.590 RESID 54 (A): CA 55.138 55.138 54.943 0.195 RESID 54 (A): CB 17.587 17.587 18.201 -0.614 RESID 54 (A): H 7.955 7.955 8.244 -0.289 RESID 55 (A): N 118.857 118.857 120.576 -1.719 RESID 55 (A): HA 4.028 4.028 4.078 -0.050 RESID 55 (A): C 179.977 179.977 179.648 0.329 RESID 55 (A): CA 54.770 54.770 54.593 0.177 RESID 55 (A): CB 17.872 17.872 18.514 -0.642 RESID 55 (A): H 7.454 7.454 7.736 -0.282 RESID 56 (L): N 119.374 119.374 119.764 -0.390 RESID 56 (L): HA 3.925 3.925 3.898 0.026 RESID 56 (L): C 178.560 178.560 178.453 0.107 RESID 56 (L): CA 57.096 57.096 57.976 -0.880 RESID 56 (L): CB 42.435 42.435 42.001 0.434 RESID 56 (L): H 7.444 7.444 8.376 -0.932 RESID 57 (D): N 117.939 117.939 118.204 -0.265 RESID 57 (D): HA 4.269 4.269 4.421 -0.152 RESID 57 (D): C 177.197 177.197 176.834 0.363 RESID 57 (D): CA 56.512 56.512 56.698 -0.186 RESID 57 (D): CB 40.248 40.248 40.382 -0.134 RESID 57 (D): H 8.571 8.571 8.272 0.299 RESID 58 (A): N 118.195 118.195 119.597 -1.402 RESID 58 (A): HA 4.289 4.289 4.479 -0.190 RESID 58 (A): C 177.791 177.791 178.108 -0.317 RESID 58 (A): CA 52.388 52.388 53.155 -0.767 RESID 58 (A): CB 19.512 19.512 20.789 -1.277 RESID 58 (A): H 7.130 7.130 7.430 -0.300 RESID 59 (V): N 116.828 116.828 116.909 -0.081 RESID 59 (V): HA 4.257 4.257 4.210 0.047 RESID 59 (V): C 175.121 175.121 175.259 -0.138 RESID 59 (V): CA 61.509 61.509 61.727 -0.218 RESID 59 (V): CB 33.248 33.248 32.814 0.434 RESID 59 (V): H 7.439 7.439 7.544 -0.105 RESID 60 (E): N 123.427 123.427 121.665 1.762 RESID 60 (E): HA 4.213 4.213 4.116 0.097 RESID 60 (E): C 178.076 178.076 177.212 0.864 RESID 60 (E): CA 56.537 56.537 57.797 -1.260 RESID 60 (E): CB 30.744 30.744 30.680 0.064 RESID 60 (E): H 8.357 8.357 8.121 0.236 RESID 61 (G): N 110.054 110.054 106.242 3.812 RESID 61 (G): C 175.055 175.055 174.055 1.000 RESID 61 (G): CA 46.225 46.225 44.747 1.478 RESID 61 (G): H 8.602 8.602 8.192 0.410 RESID 62 (G): N 108.000 108.000 106.713 1.287 RESID 62 (G): C 174.824 174.824 174.884 -0.060 RESID 62 (G): CA 45.087 45.087 44.819 0.268 RESID 62 (G): H 7.848 7.848 7.631 0.217 RESID 63 (S): N 114.523 114.523 114.750 -0.227 RESID 63 (S): HA 4.418 4.418 4.210 0.208 RESID 63 (S): C 176.780 176.780 176.353 0.427 RESID 63 (S): CA 58.663 58.663 57.164 1.499 RESID 63 (S): CB 64.310 64.310 64.202 0.108 RESID 63 (S): H 7.806 7.806 7.886 -0.080 RESID 64 (H): HA 4.446 4.446 4.369 0.077 RESID 64 (H): C 175.604 175.604 177.178 -1.574 RESID 64 (H): CA 58.333 58.333 59.282 -0.950 RESID 64 (H): CB 28.833 28.833 29.889 -1.056 RESID 65 (N): N 114.784 114.784 116.641 -1.857 RESID 65 (N): HA 4.789 4.789 4.689 0.100 RESID 65 (N): C 175.329 175.329 176.116 -0.787 RESID 65 (N): CA 53.019 53.019 53.593 -0.574 RESID 65 (N): CB 38.141 38.141 38.502 -0.360 RESID 65 (N): H 8.389 8.389 8.448 -0.059 RESID 66 (Y): N 120.287 120.287 122.107 -1.820 RESID 66 (Y): HA 3.748 3.748 4.240 -0.492 RESID 66 (Y): C 176.527 176.527 177.597 -1.070 RESID 66 (Y): CA 62.672 62.672 61.455 1.217 RESID 66 (Y): CB 38.904 38.904 38.216 0.688 RESID 66 (Y): H 7.662 7.662 8.290 -0.628 RESID 67 (G): N 103.685 103.685 104.916 -1.231 RESID 67 (G): C 177.252 177.252 176.233 1.019 RESID 67 (G): CA 47.363 47.363 46.971 0.392 RESID 67 (G): H 8.668 8.668 8.818 -0.150 RESID 68 (E): N 121.489 121.489 122.448 -0.959 RESID 68 (E): HA 4.047 4.047 4.148 -0.101 RESID 68 (E): C 179.516 179.516 179.144 0.372 RESID 68 (E): CA 59.342 59.342 59.150 0.192 RESID 68 (E): CB 29.630 29.630 29.497 0.133 RESID 68 (E): H 7.883 7.883 7.472 0.411 RESID 69 (V): N 119.841 119.841 119.862 -0.021 RESID 69 (V): HA 3.759 3.759 3.679 0.080 RESID 69 (V): C 179.768 179.768 178.194 1.574 RESID 69 (V): CA 65.695 65.695 66.819 -1.124 RESID 69 (V): CB 31.470 31.470 31.303 0.167 RESID 69 (V): H 7.784 7.784 8.260 -0.476 RESID 70 (K): N 123.640 123.640 119.925 3.715 RESID 70 (K): HA 3.869 3.869 4.027 -0.158 RESID 70 (K): C 178.263 178.263 178.417 -0.154 RESID 70 (K): CA 60.013 60.013 59.118 0.895 RESID 70 (K): CB 32.220 32.220 32.008 0.212 RESID 70 (K): H 8.674 8.674 8.507 0.167 RESID 71 (A): N 120.115 120.115 121.712 -1.597 RESID 71 (A): HA 4.108 4.108 4.040 0.068 RESID 71 (A): C 181.044 181.044 179.530 1.514 RESID 71 (A): CA 55.051 55.051 55.114 -0.063 RESID 71 (A): CB 17.915 17.915 18.023 -0.108 RESID 71 (A): H 7.993 7.993 7.960 0.033 RESID 72 (A): N 120.161 120.161 121.246 -1.085 RESID 72 (A): HA 4.127 4.127 4.044 0.083 RESID 72 (A): C 181.120 181.120 179.201 1.919 RESID 72 (A): CA 54.873 54.873 54.908 -0.035 RESID 72 (A): CB 17.974 17.974 18.228 -0.254 RESID 72 (A): H 7.849 7.849 7.978 -0.129 RESID 73 (Y): N 120.300 120.300 120.320 -0.020 RESID 73 (Y): HA 4.152 4.152 4.129 0.023 RESID 73 (Y): C 176.011 176.011 177.878 -1.867 RESID 73 (Y): CA 61.419 61.419 61.906 -0.487 RESID 73 (Y): CB 37.911 37.911 38.571 -0.660 RESID 73 (Y): H 7.766 7.766 8.757 -0.991 RESID 74 (E): N 118.837 118.837 118.622 0.215 RESID 74 (E): HA 3.505 3.505 3.786 -0.281 RESID 74 (E): C 179.329 179.329 178.974 0.355 RESID 74 (E): CA 59.521 59.521 59.513 0.008 RESID 74 (E): CB 28.934 28.934 29.538 -0.604 RESID 74 (E): H 8.403 8.403 8.313 0.090 RESID 75 (A): N 119.568 119.568 122.388 -2.820 RESID 75 (A): HA 4.102 4.102 4.084 0.018 RESID 75 (A): C 180.230 180.230 179.489 0.741 RESID 75 (A): CA 55.079 55.079 55.230 -0.152 RESID 75 (A): CB 17.973 17.973 18.126 -0.153 RESID 75 (A): H 8.164 8.164 8.281 -0.117 RESID 76 (A): N 120.251 120.251 121.545 -1.294 RESID 76 (A): HA 4.019 4.019 3.977 0.042 RESID 76 (A): C 180.922 180.922 179.197 1.725 RESID 76 (A): CA 55.079 55.079 54.790 0.289 RESID 76 (A): CB 17.210 17.210 18.508 -1.298 RESID 76 (A): H 7.789 7.789 8.205 -0.416 RESID 77 (F): N 119.554 119.554 119.738 -0.184 RESID 77 (F): HA 3.708 3.708 3.934 -0.226 RESID 77 (F): C 176.659 176.659 176.675 -0.016 RESID 77 (F): CA 62.432 62.432 62.209 0.223 RESID 77 (F): CB 38.440 38.440 39.031 -0.591 RESID 77 (F): H 8.973 8.973 8.513 0.460 RESID 78 (N): N 117.251 117.251 117.098 0.153 RESID 78 (N): HA 4.269 4.269 4.225 0.044 RESID 78 (N): C 177.890 177.890 177.503 0.387 RESID 78 (N): CA 56.710 56.710 56.259 0.451 RESID 78 (N): CB 38.200 38.200 37.863 0.337 RESID 78 (N): H 8.570 8.570 8.422 0.148 RESID 79 (N): N 116.886 116.886 120.094 -3.208 RESID 79 (N): HA 4.403 4.403 4.402 0.001 RESID 79 (N): C 177.944 177.944 177.229 0.715 RESID 79 (N): CA 56.388 56.388 56.602 -0.214 RESID 79 (N): CB 38.474 38.474 38.533 -0.059 RESID 79 (N): H 8.024 8.024 8.466 -0.442 RESID 80 (A): N 122.968 122.968 122.299 0.669 RESID 80 (A): HA 4.150 4.150 3.989 0.161 RESID 80 (A): C 179.021 179.021 179.126 -0.105 RESID 80 (A): CA 55.167 55.167 55.008 0.159 RESID 80 (A): CB 19.622 19.622 18.340 1.282 RESID 80 (A): H 7.822 7.822 8.125 -0.303 RESID 81 (F): N 118.985 118.985 119.536 -0.551 RESID 81 (F): HA 3.524 3.524 3.909 -0.385 RESID 81 (F): C 176.967 176.967 177.473 -0.506 RESID 81 (F): CA 61.517 61.517 61.499 0.018 RESID 81 (F): CB 39.290 39.290 38.690 0.600 RESID 81 (F): H 9.153 9.153 8.341 0.812 RESID 82 (N): N 115.838 115.838 117.679 -1.841 RESID 82 (N): HA 4.117 4.117 4.462 -0.345 RESID 82 (N): C 177.549 177.549 177.543 0.006 RESID 82 (N): CA 56.567 56.567 57.072 -0.505 RESID 82 (N): CB 38.339 38.339 38.560 -0.221 RESID 82 (N): H 8.107 8.107 8.573 -0.466 RESID 83 (A): N 121.943 121.943 123.716 -1.773 RESID 83 (A): HA 4.124 4.124 3.991 0.133 RESID 83 (A): C 181.340 181.340 179.441 1.899 RESID 83 (A): CA 55.554 55.554 55.353 0.201 RESID 83 (A): CB 18.162 18.162 18.491 -0.328 RESID 83 (A): H 7.657 7.657 8.073 -0.416 RESID 84 (V): N 120.288 120.288 119.251 1.037 RESID 84 (V): HA 3.581 3.581 3.662 -0.081 RESID 84 (V): C 178.747 178.747 178.015 0.732 RESID 84 (V): CA 66.871 66.871 66.710 0.161 RESID 84 (V): CB 31.289 31.289 30.438 0.851 RESID 84 (V): H 8.543 8.543 8.363 0.180 RESID 85 (R): N 120.392 120.392 120.537 -0.145 RESID 85 (R): HA 3.524 3.524 3.848 -0.324 RESID 85 (R): C 178.340 178.340 178.274 0.066 RESID 85 (R): CA 60.834 60.834 60.348 0.486 RESID 85 (R): CB 29.877 29.877 29.963 -0.086 RESID 85 (R): H 8.720 8.720 8.521 0.199 RESID 86 (N): N 115.109 115.109 117.973 -2.864 RESID 86 (N): HA 4.349 4.349 4.434 -0.085 RESID 86 (N): C 177.923 177.923 177.686 0.237 RESID 86 (N): CA 56.539 56.539 56.693 -0.154 RESID 86 (N): CB 38.013 38.013 38.415 -0.402 RESID 86 (N): H 7.892 7.892 8.617 -0.725 RESID 87 (K): N 120.739 120.739 121.133 -0.394 RESID 87 (K): HA 4.061 4.061 3.945 0.116 RESID 87 (K): C 179.724 179.724 178.564 1.160 RESID 87 (K): CA 59.869 59.869 59.760 0.109 RESID 87 (K): CB 31.714 31.714 32.541 -0.827 RESID 87 (K): H 7.687 7.687 8.380 -0.693 RESID 88 (Y): N 120.461 120.461 119.347 1.114 RESID 88 (Y): HA 3.998 3.998 4.247 -0.249 RESID 88 (Y): C 178.911 178.911 177.953 0.958 RESID 88 (Y): CA 62.794 62.794 61.706 1.088 RESID 88 (Y): CB 38.270 38.270 38.465 -0.195 RESID 88 (Y): H 8.418 8.418 8.669 -0.251 RESID 89 (V): N 120.906 120.906 118.974 1.932 RESID 89 (V): HA 3.460 3.460 3.500 -0.040 RESID 89 (V): C 178.153 178.153 176.789 1.364 RESID 89 (V): CA 67.787 67.787 66.261 1.526 RESID 89 (V): CB 31.781 31.781 31.667 0.114 RESID 89 (V): H 8.651 8.651 8.290 0.361 RESID 90 (Q): N 117.370 117.370 118.290 -0.920 RESID 90 (Q): HA 3.946 3.946 3.831 0.115 RESID 90 (Q): C 179.230 179.230 177.779 1.451 RESID 90 (Q): CA 59.095 59.095 58.289 0.806 RESID 90 (Q): CB 28.013 28.013 27.558 0.455 RESID 90 (Q): H 7.920 7.920 8.084 -0.164 RESID 91 (R): N 119.216 119.216 120.610 -1.394 RESID 91 (R): HA 3.935 3.935 3.936 -0.001 RESID 91 (R): C 178.845 178.845 177.471 1.374 RESID 91 (R): CA 59.041 59.041 59.078 -0.036 RESID 91 (R): CB 30.174 30.174 30.027 0.147 RESID 91 (R): H 7.842 7.842 7.962 -0.120 RESID 92 (F): N 120.877 120.877 117.458 3.419 RESID 92 (F): HA 3.672 3.672 3.991 -0.319 RESID 92 (F): C 177.890 177.890 176.261 1.629 RESID 92 (F): CA 61.095 61.095 58.683 2.412 RESID 92 (F): CB 38.939 38.939 37.876 1.063 RESID 92 (F): H 8.154 8.154 7.491 0.663 RESID 93 (Q): N 116.618 116.618 120.117 -3.499 RESID 93 (Q): HA 3.816 3.816 3.551 0.265 RESID 93 (Q): C 177.769 177.769 178.053 -0.284 RESID 93 (Q): CA 57.915 57.915 58.670 -0.755 RESID 93 (Q): CB 28.344 28.344 28.291 0.053 RESID 93 (Q): H 8.371 8.371 7.569 0.802 RESID 94 (A): N 119.167 119.167 117.241 1.926 RESID 94 (A): HA 4.081 4.081 4.223 -0.142 RESID 94 (A): C 179.065 179.065 176.906 2.159 RESID 94 (A): CA 53.947 53.947 52.811 1.136 RESID 94 (A): CB 18.723 18.723 17.987 0.736 RESID 94 (A): H 7.665 7.665 8.134 -0.469 RESID 95 (T): N 109.028 109.028 113.645 -4.617 RESID 95 (T): HA 4.022 4.022 4.651 -0.629 RESID 95 (T): C 175.022 175.022 175.441 -0.419 RESID 95 (T): CA 63.130 63.130 63.047 0.083 RESID 95 (T): CB 69.716 69.716 69.703 0.013 RESID 95 (T): H 7.414 7.414 7.725 -0.311 RESID 96 (Y): N 120.700 120.700 121.758 -1.058 RESID 96 (Y): HA 4.173 4.173 4.559 -0.386 RESID 96 (Y): C 175.758 175.758 176.998 -1.240 RESID 96 (Y): CA 58.662 58.662 58.602 0.059 RESID 96 (Y): CB 38.425 38.425 38.320 0.105 RESID 96 (Y): H 7.593 7.593 8.449 -0.856 RESID 97 (N): N 118.895 118.895 118.160 0.735 RESID 97 (N): HA 4.495 4.495 4.917 -0.422 RESID 97 (N): C 174.879 174.879 175.549 -0.670 RESID 97 (N): CA 53.038 53.038 53.058 -0.020 RESID 97 (N): CB 38.883 38.883 38.213 0.670 RESID 97 (N): H 7.880 7.880 8.160 -0.280 RESID 98 (N): N 118.142 118.142 118.786 -0.644 RESID 98 (N): HA 4.517 4.517 4.717 -0.200 RESID 98 (N): C 175.242 175.242 175.093 0.149 RESID 98 (N): CA 53.241 53.241 55.464 -2.223 RESID 98 (N): CB 38.891 38.891 38.297 0.594 RESID 98 (N): H 8.049 8.049 7.789 0.260 RESID 99 (A): N 123.158 123.158 119.882 3.276 RESID 99 (A): HA 4.221 4.221 4.712 -0.491 RESID 99 (A): C 178.318 178.318 176.519 1.799 RESID 99 (A): CA 53.033 53.033 51.580 1.453 RESID 99 (A): CB 19.190 19.190 18.977 0.213 RESID 99 (A): H 8.074 8.074 7.996 0.078 RESID 100 (T): N 111.603 111.603 112.305 -0.702 RESID 100 (T): HA 4.185 4.185 4.520 -0.335 RESID 100 (T): C 175.165 175.165 175.396 -0.231 RESID 100 (T): CA 62.241 62.241 62.674 -0.433 RESID 100 (T): CB 69.704 69.704 70.251 -0.547 RESID 100 (T): H 7.962 7.962 8.099 -0.137 RESID 101 (E): N 121.750 121.750 119.810 1.940 RESID 101 (E): HA 4.189 4.189 4.512 -0.323 RESID 101 (E): C 176.802 176.802 176.909 -0.107 RESID 101 (E): CA 56.896 56.896 56.370 0.526 RESID 101 (E): CB 30.091 30.091 30.928 -0.837 RESID 101 (E): H 8.222 8.222 7.989 0.233 RESID 102 (Q): N 119.603 119.603 121.756 -2.153 RESID 102 (Q): HA 4.151 4.151 4.429 -0.278 RESID 102 (Q): C 176.318 176.318 174.582 1.736 RESID 102 (Q): CA 56.038 56.038 54.468 1.570 RESID 102 (Q): CB 29.479 29.479 28.021 1.458 RESID 102 (Q): H 8.223 8.223 8.126 0.097 RESID 103 (E): N 120.937 120.937 120.251 0.686 RESID 103 (E): HA 4.139 4.139 4.397 -0.258 RESID 103 (E): C 177.252 177.252 177.553 -0.301 RESID 103 (E): CA 57.052 57.052 56.541 0.511 RESID 103 (E): CB 30.312 30.312 29.692 0.620 RESID 103 (E): H 8.300 8.300 7.489 0.811 RESID 104 (G): N 108.984 108.984 113.727 -4.743 RESID 104 (G): C 174.319 174.319 173.991 0.328 RESID 104 (G): CA 45.491 45.491 45.798 -0.307 RESID 104 (G): H 8.362 8.362 8.815 -0.453 RESID 105 (K): N 119.978 119.978 118.620 1.358 RESID 105 (K): HA 4.265 4.265 3.981 0.284 RESID 105 (K): C 176.714 176.714 175.800 0.914 RESID 105 (K): CA 56.271 56.271 56.548 -0.277 RESID 105 (K): CB 33.275 33.275 32.712 0.563 RESID 105 (K): H 7.994 7.994 7.218 0.776 RESID 106 (T): N 114.432 114.432 113.457 0.975 RESID 106 (T): HA 4.205 4.205 4.322 -0.117 RESID 106 (T): C 174.055 174.055 173.958 0.097 RESID 106 (T): CA 61.841 61.841 62.503 -0.662 RESID 106 (T): CB 69.768 69.768 68.929 0.839 RESID 106 (T): H 8.030 8.030 7.899 0.131 RESID 107 (Y): N 122.272 122.272 119.151 3.121 RESID 107 (Y): HA 4.506 4.506 4.751 -0.245 RESID 107 (Y): C 175.340 175.340 174.161 1.179 RESID 107 (Y): CA 57.651 57.651 56.061 1.590 RESID 107 (Y): CB 39.115 39.115 38.407 0.708 RESID 107 (Y): H 8.157 8.157 7.272 0.885 RESID 108 (I): N 123.219 123.219 122.060 1.159 RESID 108 (I): HA 3.988 3.988 4.494 -0.506 RESID 108 (I): C 175.857 175.857 174.527 1.330 RESID 108 (I): CA 60.583 60.583 60.467 0.116 RESID 108 (I): CB 39.016 39.016 40.689 -1.673 RESID 108 (I): H 8.039 8.039 7.483 0.556 RESID 109 (Q): N 124.364 124.364 123.834 0.530 RESID 109 (Q): HA 4.105 4.105 4.497 -0.392 RESID 109 (Q): C 176.494 176.494 174.832 1.662 RESID 109 (Q): CA 56.295 56.295 54.763 1.532 RESID 109 (Q): CB 29.114 29.114 31.040 -1.926 RESID 109 (Q): H 8.351 8.351 8.345 0.006 RESID 110 (G): N 110.412 110.412 108.182 2.230 RESID 110 (G): C 173.945 173.945 173.961 -0.016 RESID 110 (G): CA 45.280 45.280 44.416 0.864 RESID 110 (G): H 8.393 8.393 8.697 -0.304 RESID 111 (E): N 119.844 119.844 118.044 1.800 RESID 111 (E): HA 4.364 4.364 3.925 0.439 RESID 111 (E): C 176.835 176.835 174.265 2.570 RESID 111 (E): CA 56.102 56.102 57.348 -1.246 RESID 111 (E): CB 31.042 31.042 28.487 2.555 RESID 111 (E): H 8.048 8.048 7.999 0.049 RESID 112 (T): N 115.918 115.918 109.103 6.815 RESID 112 (T): HA 4.542 4.542 4.660 -0.118 RESID 112 (T): C 173.604 173.604 173.393 0.211 RESID 112 (T): CA 59.839 59.839 59.161 0.678 RESID 112 (T): CB 68.958 68.958 70.367 -1.409 RESID 112 (T): H 8.316 8.316 8.108 0.208 RESID 113 (P): HA 4.245 4.245 4.446 -0.201 RESID 113 (P): C 178.355 178.355 178.569 -0.214 RESID 113 (P): CA 64.445 64.445 64.895 -0.450 RESID 113 (P): CB 31.900 31.900 32.110 -0.210 RESID 114 (E): N 117.729 117.729 118.362 -0.633 RESID 114 (E): HA 4.044 4.044 4.135 -0.091 RESID 114 (E): C 178.505 178.505 178.702 -0.197 RESID 114 (E): CA 58.862 58.862 58.961 -0.099 RESID 114 (E): CB 29.464 29.464 28.748 0.716 RESID 114 (E): H 8.486 8.486 9.059 -0.573 RESID 115 (Q): N 120.000 120.000 119.606 0.394 RESID 115 (Q): HA 4.073 4.073 4.278 -0.205 RESID 115 (Q): C 177.747 177.747 177.323 0.424 RESID 115 (Q): CA 57.373 57.373 58.334 -0.961 RESID 115 (Q): CB 28.959 28.959 28.506 0.453 RESID 115 (Q): H 7.950 7.950 7.767 0.183 RESID 116 (A): N 123.137 123.137 121.274 1.863 RESID 116 (A): HA 4.054 4.054 4.028 0.026 RESID 116 (A): C 179.219 179.219 179.174 0.045 RESID 116 (A): CA 54.150 54.150 54.433 -0.283 RESID 116 (A): CB 18.688 18.688 18.060 0.628 RESID 116 (A): H 8.308 8.308 7.791 0.517 RESID 117 (N): N 115.870 115.870 117.583 -1.713 RESID 117 (N): HA 4.493 4.493 4.430 0.063 RESID 117 (N): C 176.252 176.252 177.540 -1.288 RESID 117 (N): CA 54.662 54.662 56.221 -1.559 RESID 117 (N): CB 38.772 38.772 38.362 0.410 RESID 117 (N): H 8.216 8.216 7.723 0.493 RESID 118 (A): N 121.741 121.741 120.700 1.041 RESID 118 (A): HA 4.086 4.086 4.203 -0.117 RESID 118 (A): C 179.153 179.153 178.522 0.631 RESID 118 (A): CA 54.154 54.154 53.823 0.331 RESID 118 (A): CB 18.741 18.741 18.333 0.408 RESID 118 (A): H 7.852 7.852 7.546 0.306 RESID 119 (R): N 117.528 117.528 116.807 0.721 RESID 119 (R): HA 4.014 4.014 4.035 -0.021 RESID 119 (R): C 177.593 177.593 178.276 -0.683 RESID 119 (R): CA 58.086 58.086 57.987 0.099 RESID 119 (R): CB 30.387 30.387 30.072 0.315 RESID 119 (R): H 7.897 7.897 8.008 -0.111 RESID 120 (Y): N 119.079 119.079 120.156 -1.077 RESID 120 (Y): HA 4.347 4.347 4.274 0.073 RESID 120 (Y): C 176.549 176.549 177.354 -0.805 RESID 120 (Y): CA 59.157 59.157 60.887 -1.730 RESID 120 (Y): CB 38.425 38.425 38.880 -0.455 RESID 120 (Y): H 7.861 7.861 7.648 0.213 RESID 121 (L): N 120.192 120.192 119.702 0.490 RESID 121 (L): HA 4.036 4.036 4.279 -0.243 RESID 121 (L): C 178.076 178.076 175.745 2.331 RESID 121 (L): CA 55.859 55.859 53.719 2.140 RESID 121 (L): CB 42.330 42.330 40.242 2.088 RESID 121 (L): H 7.906 7.906 7.728 0.178 RESID 122 (K): N 119.592 119.592 121.439 -1.847 RESID 122 (K): HA 4.107 4.107 4.076 0.031 RESID 122 (K): C 177.076 177.076 176.726 0.350 RESID 122 (K): CA 57.162 57.162 57.618 -0.456 RESID 122 (K): CB 32.829 32.829 31.691 1.138 RESID 122 (K): H 7.837 7.837 7.735 0.102 RESID 123 (R): N 120.579 120.579 123.464 -2.885 RESID 123 (R): HA 4.205 4.205 4.554 -0.349 RESID 123 (R): C 177.000 177.000 176.369 0.631 RESID 123 (R): CA 56.805 56.805 54.605 2.200 RESID 123 (R): CB 30.714 30.714 30.618 0.096 RESID 123 (R): H 7.963 7.963 8.605 -0.642 RESID 124 (V): N 119.201 119.201 118.671 0.530 RESID 124 (V): HA 3.972 3.972 4.072 -0.100 RESID 124 (V): C 177.109 177.109 176.951 0.158 RESID 124 (V): CA 62.807 62.807 62.537 0.270 RESID 124 (V): CB 32.573 32.573 31.314 1.259 RESID 124 (V): H 8.021 8.021 8.066 -0.045 RESID 125 (G): N 110.920 110.920 110.358 0.562 RESID 125 (G): C 174.121 174.121 173.476 0.645 RESID 125 (G): CA 45.477 45.477 45.427 0.050 RESID 125 (G): H 8.232 8.232 8.445 -0.213 RESID 126 (A): N 122.742 122.742 123.770 -1.028 RESID 126 (A): HA 4.200 4.200 4.510 -0.310 RESID 126 (A): C 177.835 177.835 176.819 1.016 RESID 126 (A): CA 52.604 52.604 52.127 0.477 RESID 126 (A): CB 19.365 19.365 19.981 -0.616 RESID 126 (A): H 7.975 7.975 7.697 0.279 RESID 127 (A): N 121.841 121.841 122.129 -0.288 RESID 127 (A): HA 4.167 4.167 4.059 0.108 RESID 127 (A): C 177.747 177.747 175.039 2.708 RESID 127 (A): CA 52.630 52.630 52.432 0.198 RESID 127 (A): CB 19.223 19.223 18.091 1.132 RESID 127 (A): H 8.167 8.167 8.185 -0.018 RESID 128 (N): N 116.418 116.418 116.609 -0.191 RESID 128 (N): HA 4.583 4.583 4.653 -0.070 RESID 128 (N): C 175.131 175.131 175.022 0.109 RESID 128 (N): CA 53.322 53.322 52.884 0.438 RESID 128 (N): CB 38.847 38.847 38.681 0.166 RESID 128 (N): H 8.215 8.215 8.593 -0.378 RESID 129 (N): N 118.026 118.026 119.108 -1.082 RESID 129 (N): HA 4.567 4.567 4.303 0.264 RESID 129 (N): C 175.155 175.155 173.744 1.411 RESID 129 (N): CA 53.480 53.480 54.445 -0.965 RESID 129 (N): CB 38.787 38.787 37.291 1.496 RESID 129 (N): H 8.224 8.224 8.463 -0.239 RESID 130 (Q): N 119.026 119.026 118.750 0.276 RESID 130 (Q): HA 4.185 4.185 4.673 -0.488 RESID 130 (Q): C 175.568 175.568 174.352 1.216 RESID 130 (Q): CA 56.182 56.182 55.231 0.951 RESID 130 (Q): CB 29.460 29.460 32.078 -2.618 RESID 130 (Q): H 8.218 8.218 8.133 0.085 RESID 131 (N): N 119.416 119.416 118.682 0.734 RESID 131 (N): HA 4.878 4.878 5.145 -0.267 RESID 131 (N): C 173.421 173.421 173.072 0.349 RESID 131 (N): CA 51.273 51.273 51.963 -0.690 RESID 131 (N): CB 38.907 38.907 40.290 -1.383 RESID 131 (N): H 8.350 8.350 8.808 -0.458 RESID 132 (P): HA 4.307 4.307 4.726 -0.419 RESID 132 (P): C 176.890 176.890 175.177 1.713 RESID 132 (P): CA 63.235 63.235 62.987 0.248 RESID 132 (P): CB 32.138 32.138 32.353 -0.215 RESID 133 (A): N 122.558 122.558 121.250 1.308 RESID 133 (A): HA 4.202 4.202 4.789 -0.587 RESID 133 (A): C 177.747 177.747 177.062 0.685 RESID 133 (A): CA 52.465 52.465 52.029 0.436 RESID 133 (A): CB 19.155 19.155 18.996 0.159 RESID 133 (A): H 8.187 8.187 8.706 -0.519 RESID 134 (A): N 122.193 122.193 125.477 -3.284 RESID 134 (A): HA 4.163 4.163 4.318 -0.155 RESID 134 (A): C 177.953 177.953 176.918 1.035 RESID 134 (A): CA 52.725 52.725 52.165 0.560 RESID 134 (A): CB 19.312 19.312 19.519 -0.207 RESID 134 (A): H 8.038 8.038 8.227 -0.189 RESID 135 (E): N 118.884 118.884 118.746 0.138 RESID 135 (E): HA 4.136 4.136 4.555 -0.419 RESID 135 (E): C 176.274 176.274 174.721 1.553 RESID 135 (E): CA 56.686 56.686 55.963 0.723 RESID 135 (E): CB 30.476 30.476 29.952 0.524 RESID 135 (E): H 8.231 8.231 8.785 -0.554 RESID 136 (D): N 120.916 120.916 120.295 0.621 RESID 136 (D): HA 4.480 4.480 4.725 -0.245 RESID 136 (D): C 176.615 176.615 176.067 0.548 RESID 136 (D): CA 54.701 54.701 52.570 2.131 RESID 136 (D): CB 41.317 41.317 42.061 -0.744 RESID 136 (D): H 8.258 8.258 7.954 0.304 RESID 137 (K): N 121.719 121.719 119.874 1.845 RESID 137 (K): HA 4.210 4.210 4.183 0.027 RESID 137 (K): C 177.483 177.483 177.330 0.153 RESID 137 (K): CA 56.745 56.745 55.691 1.054 RESID 137 (K): CB 32.522 32.522 32.296 0.226 RESID 137 (K): H 8.284 8.284 8.536 -0.252 RESID 138 (G): N 108.480 108.480 108.145 0.335 RESID 138 (G): C 174.154 174.154 174.334 -0.180 RESID 138 (G): CA 45.663 45.663 45.835 -0.172 RESID 138 (G): H 8.377 8.377 8.768 -0.391 RESID 139 (A): N 122.732 122.732 121.592 1.140 RESID 139 (A): HA 4.300 4.300 3.902 0.398 RESID 139 (A): C 178.164 178.164 178.182 -0.018 RESID 139 (A): CA 52.793 52.793 52.812 -0.019 RESID 139 (A): CB 19.354 19.354 17.389 1.966 RESID 139 (A): H 8.006 8.006 8.055 -0.049 RESID 140 (T): N 112.414 112.414 111.894 0.520 RESID 140 (T): HA 4.285 4.285 4.049 0.236 RESID 140 (T): C 174.670 174.670 174.945 -0.275 RESID 140 (T): CA 61.672 61.672 64.390 -2.718 RESID 140 (T): CB 69.764 69.764 69.006 0.758 RESID 140 (T): H 8.091 8.091 8.004 0.087 RESID 141 (T): N 118.127 118.127 114.619 3.508 RESID 141 (T): HA 4.538 4.538 4.669 -0.131 RESID 141 (T): C 172.989 172.989 172.599 0.390 RESID 141 (T): CA 59.935 59.935 60.347 -0.412 RESID 141 (T): CB 69.680 69.680 69.492 0.188 RESID 141 (T): H 8.135 8.135 7.828 0.307 RESID 142 (P): HA 4.305 4.305 4.534 -0.229 RESID 142 (P): C 177.098 177.098 176.187 0.911 RESID 142 (P): CA 63.549 63.549 62.770 0.778 RESID 142 (P): CB 32.102 32.102 30.483 1.619 RESID 143 (A): N 123.195 123.195 128.202 -5.007 RESID 143 (A): HA 4.205 4.205 4.260 -0.055 RESID 143 (A): C 178.307 178.307 177.411 0.896 RESID 143 (A): CA 52.886 52.886 51.981 0.905 RESID 143 (A): CB 19.282 19.282 18.944 0.338 RESID 143 (A): H 8.327 8.327 7.792 0.535 RESID 144 (S): N 114.303 114.303 115.751 -1.448 RESID 144 (S): HA 4.324 4.324 4.313 0.011 RESID 144 (S): C 175.231 175.231 174.889 0.342 RESID 144 (S): CA 58.478 58.478 59.005 -0.527 RESID 144 (S): CB 63.893 63.893 63.558 0.335 RESID 144 (S): H 8.192 8.192 7.800 0.392 RESID 145 (K): N 122.586 122.586 120.488 2.098 RESID 145 (K): HA 4.175 4.175 4.073 0.102 RESID 145 (K): C 177.331 177.331 175.041 2.290 RESID 145 (K): CA 57.218 57.218 57.065 0.153 RESID 145 (K): CB 32.760 32.760 31.190 1.570 RESID 145 (K): H 8.343 8.343 8.646 -0.303 RESID 146 (E): N 120.369 120.369 119.719 0.650 RESID 146 (E): HA 4.140 4.140 4.533 -0.393 RESID 146 (E): C 177.356 177.356 176.506 0.850 RESID 146 (E): CA 56.956 56.956 55.660 1.296 RESID 146 (E): CB 29.880 29.880 30.908 -1.028 RESID 146 (E): H 8.267 8.267 8.179 0.088 RESID 147 (E): N 120.931 120.931 120.394 0.537 RESID 147 (E): HA 4.119 4.119 4.053 0.066 RESID 147 (E): C 177.176 177.176 175.414 1.762 RESID 147 (E): CA 57.401 57.401 56.992 0.409 RESID 147 (E): CB 30.145 30.145 30.095 0.050 RESID 147 (E): H 8.237 8.237 8.551 -0.314 RESID 148 (A): N 123.637 123.637 126.818 -3.181 RESID 148 (A): HA 4.163 4.163 4.573 -0.410 RESID 148 (A): C 178.562 178.562 176.387 2.175 RESID 148 (A): CA 53.382 53.382 51.955 1.427 RESID 148 (A): CB 18.897 18.897 19.363 -0.466 RESID 148 (A): H 8.167 8.167 8.578 -0.411 RESID 149 (K): N 118.968 118.968 121.473 -2.505 RESID 149 (K): HA 4.147 4.147 4.595 -0.448 RESID 149 (K): C 177.645 177.645 174.805 2.840 RESID 149 (K): CA 57.162 57.162 56.160 1.002 RESID 149 (K): CB 32.812 32.812 34.579 -1.767 RESID 149 (K): H 8.048 8.048 8.259 -0.211 RESID 150 (K): N 121.244 121.244 122.539 -1.295 RESID 150 (K): HA 4.147 4.147 4.621 -0.474 RESID 150 (K): C 177.582 177.582 174.058 3.524 RESID 150 (K): CA 57.401 57.401 55.541 1.860 RESID 150 (K): CB 32.994 32.994 35.283 -2.289 RESID 150 (K): H 8.131 8.131 8.708 -0.577 RESID 151 (S): N 115.843 115.843 115.696 0.147 RESID 151 (S): HA 4.311 4.311 4.471 -0.160 RESID 151 (S): C 175.417 175.417 172.180 3.237 RESID 151 (S): CA 59.247 59.247 57.966 1.281 RESID 151 (S): CB 63.593 63.593 63.562 0.031 RESID 151 (S): H 8.229 8.229 8.499 -0.270 RESID 152 (E): N 122.338 122.338 123.737 -1.399 RESID 152 (E): HA 4.144 4.144 5.031 -0.887 RESID 152 (E): C 177.135 177.135 174.498 2.637 RESID 152 (E): CA 57.430 57.430 55.297 2.133 RESID 152 (E): CB 30.208 30.208 31.903 -1.695 RESID 152 (E): H 8.312 8.312 8.601 -0.289 RESID 153 (A): N 123.058 123.058 124.384 -1.326 RESID 153 (A): HA 4.130 4.130 5.253 -1.123 RESID 153 (A): C 178.426 178.426 175.656 2.770 RESID 153 (A): CA 53.321 53.321 51.966 1.355 RESID 153 (A): CB 18.996 18.996 21.192 -2.196 RESID 153 (A): H 8.092 8.092 8.929 -0.837 RESID 154 (A): N 121.307 121.307 122.464 -1.157 RESID 154 (A): HA 4.150 4.150 5.353 -1.203 RESID 154 (A): C 178.483 178.483 176.589 1.894 RESID 154 (A): CA 53.174 53.174 52.164 1.010 RESID 154 (A): CB 19.013 19.013 20.470 -1.457 RESID 154 (A): H 8.013 8.013 10.578 -2.565 RESID 155 (A): N 121.517 121.517 123.596 -2.079 RESID 155 (A): HA 4.150 4.150 5.273 -1.123 RESID 155 (A): C 178.670 178.670 175.642 3.028 RESID 155 (A): CA 53.136 53.136 51.847 1.289 RESID 155 (A): CB 19.055 19.055 21.018 -1.963 RESID 155 (A): H 7.986 7.986 9.407 -1.421 RESID 156 (K): N 118.967 118.967 120.470 -1.503 RESID 156 (K): HA 4.123 4.123 4.595 -0.472 RESID 156 (K): C 177.120 177.120 174.855 2.265 RESID 156 (K): CA 57.118 57.118 55.716 1.402 RESID 156 (K): CB 32.901 32.901 33.458 -0.557 RESID 156 (K): H 8.054 8.054 8.686 -0.632 RESID 157 (N): N 117.758 117.758 120.548 -2.790 RESID 157 (N): HA 4.500 4.500 4.754 -0.254 RESID 157 (N): C 175.326 175.326 174.613 0.713 RESID 157 (N): CA 54.458 54.458 52.747 1.711 RESID 157 (N): CB 38.994 38.994 39.044 -0.050 RESID 157 (N): H 8.207 8.207 8.632 -0.425 RESID 158 (A): N 123.238 123.238 122.915 0.323 RESID 158 (A): HA 4.194 4.194 4.174 0.020 RESID 158 (A): C 178.494 178.494 176.884 1.610 RESID 158 (A): CA 53.028 53.028 52.438 0.590 RESID 158 (A): CB 19.069 19.069 18.668 0.401 RESID 158 (A): H 8.066 8.066 8.092 -0.026 RESID 159 (G): N 106.816 106.816 106.942 -0.126 RESID 159 (G): C 174.529 174.529 173.469 1.060 RESID 159 (G): CA 45.508 45.508 45.551 -0.043 RESID 159 (G): H 8.262 8.262 9.240 -0.978 RESID 160 (K): N 119.667 119.667 119.217 0.450 RESID 160 (K): HA 4.204 4.204 5.081 -0.877 RESID 160 (K): C 176.769 176.769 175.205 1.564 RESID 160 (K): CA 56.333 56.333 56.123 0.210 RESID 160 (K): CB 33.206 33.206 34.959 -1.753 RESID 160 (K): H 7.972 7.972 9.210 -1.238 RESID 161 (A): N 124.164 124.164 123.017 1.147 RESID 161 (A): HA 4.204 4.204 5.293 -1.089 RESID 161 (A): C 177.692 177.692 175.420 2.272 RESID 161 (A): CA 52.607 52.607 51.754 0.853 RESID 161 (A): CB 19.264 19.264 21.207 -1.943 RESID 161 (A): H 8.220 8.220 8.761 -0.541 RESID 162 (A): N 122.558 122.558 121.010 1.548 RESID 162 (A): HA 4.196 4.196 5.262 -1.066 RESID 162 (A): C 178.479 178.479 177.060 1.419 RESID 162 (A): CA 52.814 52.814 51.929 0.885 RESID 162 (A): CB 19.324 19.324 20.675 -1.351 RESID 162 (A): H 8.145 8.145 10.111 -1.966 RESID 163 (G): N 107.088 107.088 108.296 -1.208 RESID 163 (G): C 174.176 174.176 172.632 1.544 RESID 163 (G): CA 45.398 45.398 44.805 0.593 RESID 163 (G): H 8.221 8.221 8.812 -0.591 RESID 164 (K): N 119.914 119.914 119.744 0.170 RESID 164 (K): HA 4.208 4.208 5.067 -0.859 RESID 164 (K): C 176.285 176.285 175.256 1.029 RESID 164 (K): CA 56.210 56.210 55.930 0.280 RESID 164 (K): CB 33.330 33.330 34.989 -1.659 RESID 164 (K): H 7.985 7.985 9.086 -1.101 RESID 165 (A): N 124.487 124.487 125.818 -1.331 RESID 165 (A): HA 4.207 4.207 5.166 -0.959 RESID 165 (A): C 177.450 177.450 175.293 2.157 RESID 165 (A): CA 52.085 52.085 51.364 0.721 RESID 165 (A): CB 19.379 19.379 21.377 -1.998 RESID 165 (A): H 8.195 8.195 8.571 -0.376 RESID 166 (L): N 122.587 122.587 120.371 2.216 RESID 166 (L): HA 4.490 4.490 4.682 -0.192 RESID 166 (L): C 175.557 175.557 174.466 1.091 RESID 166 (L): CA 52.863 52.863 53.701 -0.838 RESID 166 (L): CB 41.637 41.637 44.710 -3.073 RESID 166 (L): H 8.171 8.171 8.207 -0.036 RESID 167 (P): HA 4.329 4.329 4.634 -0.305 RESID 167 (P): C 177.120 177.120 175.923 1.197 RESID 167 (P): CA 62.975 62.975 62.608 0.367 RESID 167 (P): CB 32.288 32.288 31.514 0.774 RESID 168 (K): N 121.028 121.028 124.889 -3.861 RESID 168 (K): HA 4.232 4.232 4.378 -0.146 RESID 168 (K): C 177.186 177.186 176.325 0.861 RESID 168 (K): CA 56.533 56.533 56.373 0.161 RESID 168 (K): CB 33.177 33.177 32.846 0.331 RESID 168 (K): H 8.407 8.407 8.797 -0.390 RESID 169 (T): N 114.199 114.199 114.264 -0.065 RESID 169 (T): HA 4.302 4.302 4.825 -0.523 RESID 169 (T): C 174.626 174.626 172.771 1.855 RESID 169 (T): CA 61.484 61.484 60.741 0.743 RESID 169 (T): CB 69.446 69.446 69.954 -0.508 RESID 169 (T): H 8.066 8.066 8.694 -0.628 RESID 170 (S): N 117.128 117.128 117.049 0.079 RESID 170 (S): HA 4.670 4.670 4.794 -0.124 RESID 170 (S): C 174.275 174.275 173.145 1.130 RESID 170 (S): CA 58.323 58.323 57.606 0.717 RESID 170 (S): CB 63.519 63.519 64.426 -0.907 RESID 170 (S): H 8.252 8.252 8.464 -0.212 RESID 171 (A): N 125.482 125.482 124.278 1.204 RESID 171 (A): HA 4.238 4.238 4.389 -0.151 RESID 171 (A): C 177.683 177.683 177.090 0.593 RESID 171 (A): CA 52.580 52.580 51.901 0.679 RESID 171 (A): CB 19.397 19.397 18.845 0.552 RESID 171 (A): H 8.256 8.256 8.349 -0.093 RESID 172 (V): N 118.703 118.703 119.971 -1.268 RESID 172 (V): HA 3.906 3.906 3.871 0.035 RESID 172 (V): C 176.077 176.077 175.583 0.494 RESID 172 (V): CA 62.194 62.194 63.231 -1.037 RESID 172 (V): CB 32.858 32.858 32.292 0.566 RESID 172 (V): H 7.944 7.944 7.594 0.350 RESID 173 (K): N 124.438 124.438 123.999 0.439 RESID 173 (K): C 176.175 176.175 174.374 1.801 RESID 173 (K): CA 57.432 57.432 55.477 1.954 RESID 173 (K): CB 29.838 29.838 33.385 -3.547 RESID 173 (K): H 8.225 8.225 8.063 0.162 N HA C CA CB H RESID 3 (D): 0.646 ----- 1.090 0.144 0.122 0.060 RESID 4 (E): 0.966 -0.305 1.942 0.969 -0.218 0.326 RESID 5 (A): 0.386 -0.343 1.383 0.777 -0.928 0.803 RESID 6 (T): -1.289 -0.059 0.505 0.031 0.857 -0.076 RESID 7 (D): 0.494 0.102 1.685 -0.184 -0.039 0.862 RESID 8 (A): -0.202 -0.233 1.845 1.271 -1.371 -0.255 RESID 9 (A): -1.990 0.115 0.687 -0.103 1.228 -0.124 RESID 10 (R): -4.107 -0.315 0.526 1.793 0.247 -0.551 RESID 11 (N): -2.461 0.054 0.725 -0.466 1.146 -0.361 RESID 12 (N): -3.221 -0.209 1.937 0.360 -2.189 0.224 RESID 13 (D): -0.122 0.074 1.744 -0.641 0.023 -0.440 RESID 14 (G): 3.860 ----- 2.005 0.012 ----- 0.099 RESID 15 (A): -0.707 -0.345 2.044 1.563 -2.104 -0.351 RESID 16 (Y): 1.382 -0.014 -0.613 -0.388 2.936 -0.092 RESID 17 (Y): -0.944 0.226 0.088 -3.055 1.212 -1.128 RESID 18 (L): 0.148 -0.162 -0.219 -1.044 0.226 -0.094 RESID 19 (Q): 6.991 0.083 1.138 -0.320 3.080 0.016 RESID 20 (T): 2.838 -0.236 1.322 0.616 0.654 -0.060 RESID 21 (Q): 2.705 0.176 0.632 -0.317 2.448 -0.232 RESID 22 (F): 0.006 0.137 1.258 -0.533 1.001 -0.393 RESID 23 (T): 4.157 -0.123 -0.120 0.831 0.123 0.596 RESID 24 (N): -0.008 0.316 0.659 -0.829 0.417 0.159 RESID 25 (A): 3.483 -0.239 0.634 1.606 0.063 0.536 RESID 26 (D): -2.467 0.077 1.015 -0.688 -0.413 -0.413 RESID 27 (K): 0.378 -0.011 0.479 -0.574 0.049 0.249 RESID 28 (V): -0.239 -1.237 -0.735 -0.356 -0.314 0.151 RESID 29 (N): 0.254 -0.176 1.216 0.021 -0.672 -0.445 RESID 30 (E): 0.394 0.059 -0.444 0.036 0.189 0.087 RESID 31 (Y): 0.777 -0.033 0.869 -0.542 0.277 0.069 RESID 32 (L): -0.451 -0.324 1.578 0.287 -0.136 0.249 RESID 33 (A): 0.784 -0.035 1.327 0.273 -0.805 -0.085 RESID 34 (Q): -1.490 -0.035 0.300 -0.482 -0.411 -0.220 RESID 35 (H): -5.133 0.019 -0.942 -0.742 -1.483 -0.538 RESID 36 (D): -0.051 -0.214 -1.021 1.016 3.003 -0.524 RESID 37 (G): -3.506 ----- 1.911 0.382 ----- 0.024 RESID 38 (E): 0.956 0.083 0.684 0.669 0.313 -0.249 RESID 39 (I): 1.841 -0.003 0.992 -0.622 0.094 -0.148 RESID 40 (R): -2.147 0.539 0.739 2.717 1.241 0.683 RESID 41 (A): -1.866 0.054 1.423 0.126 0.077 -0.612 RESID 42 (E): -0.609 0.081 1.892 0.873 0.136 -0.133 RESID 43 (A): 1.657 -0.140 -1.489 0.577 -1.073 0.742 RESID 44 (A): -5.192 0.075 -0.548 -0.311 -0.096 0.021 RESID 45 (A): -2.300 -0.251 0.661 -0.239 -0.228 -0.459 RESID 46 (D): 2.669 -0.022 0.264 -0.412 1.484 -0.011 RESID 47 (P): ----- -0.131 1.675 0.391 0.261 ----- RESID 48 (A): 0.107 0.029 1.451 0.267 -0.143 0.747 RESID 49 (V): 1.798 -0.175 -0.359 -0.094 -0.649 0.274 RESID 50 (V): 2.681 -0.152 2.406 0.225 1.230 0.059 RESID 51 (A): -1.679 0.148 1.477 0.017 0.096 -0.369 RESID 52 (A): -0.393 0.136 1.330 -0.356 0.080 -0.138 RESID 53 (K): 3.173 -0.298 -1.138 -0.878 0.030 0.847 RESID 54 (A): -0.127 -0.004 1.590 0.195 -0.614 -0.289 RESID 55 (A): -1.719 -0.050 0.329 0.177 -0.642 -0.282 RESID 56 (L): -0.390 0.026 0.107 -0.880 0.434 -0.932 RESID 57 (D): -0.265 -0.152 0.363 -0.186 -0.134 0.299 RESID 58 (A): -1.402 -0.190 -0.317 -0.767 -1.277 -0.300 RESID 59 (V): -0.081 0.047 -0.138 -0.218 0.434 -0.105 RESID 60 (E): 1.762 0.097 0.864 -1.260 0.064 0.236 RESID 61 (G): 3.812 ----- 1.000 1.478 ----- 0.410 RESID 62 (G): 1.287 ----- -0.060 0.268 ----- 0.217 RESID 63 (S): -0.227 0.208 0.427 1.499 0.108 -0.080 RESID 64 (H): ----- 0.077 -1.574 -0.950 -1.056 ----- RESID 65 (N): -1.857 0.100 -0.787 -0.574 -0.360 -0.059 RESID 66 (Y): -1.820 -0.492 -1.070 1.217 0.688 -0.628 RESID 67 (G): -1.231 ----- 1.019 0.392 ----- -0.150 RESID 68 (E): -0.959 -0.101 0.372 0.192 0.133 0.411 RESID 69 (V): -0.021 0.080 1.574 -1.124 0.167 -0.476 RESID 70 (K): 3.715 -0.158 -0.154 0.895 0.212 0.167 RESID 71 (A): -1.597 0.068 1.514 -0.063 -0.108 0.033 RESID 72 (A): -1.085 0.083 1.919 -0.035 -0.254 -0.129 RESID 73 (Y): -0.020 0.023 -1.867 -0.487 -0.660 -0.991 RESID 74 (E): 0.215 -0.281 0.355 0.008 -0.604 0.090 RESID 75 (A): -2.820 0.018 0.741 -0.152 -0.153 -0.117 RESID 76 (A): -1.294 0.042 1.725 0.289 -1.298 -0.416 RESID 77 (F): -0.184 -0.226 -0.016 0.223 -0.591 0.460 RESID 78 (N): 0.153 0.044 0.387 0.451 0.337 0.148 RESID 79 (N): -3.208 0.001 0.715 -0.214 -0.059 -0.442 RESID 80 (A): 0.669 0.161 -0.105 0.159 1.282 -0.303 RESID 81 (F): -0.551 -0.385 -0.506 0.018 0.600 0.812 RESID 82 (N): -1.841 -0.345 0.006 -0.505 -0.221 -0.466 RESID 83 (A): -1.773 0.133 1.899 0.201 -0.328 -0.416 RESID 84 (V): 1.037 -0.081 0.732 0.161 0.851 0.180 RESID 85 (R): -0.145 -0.324 0.066 0.486 -0.086 0.199 RESID 86 (N): -2.864 -0.085 0.237 -0.154 -0.402 -0.725 RESID 87 (K): -0.394 0.116 1.160 0.109 -0.827 -0.693 RESID 88 (Y): 1.114 -0.249 0.958 1.088 -0.195 -0.251 RESID 89 (V): 1.932 -0.040 1.364 1.526 0.114 0.361 RESID 90 (Q): -0.920 0.115 1.451 0.806 0.455 -0.164 RESID 91 (R): -1.394 -0.001 1.374 -0.036 0.147 -0.120 RESID 92 (F): 3.419 -0.319 1.629 2.412 1.063 0.663 RESID 93 (Q): -3.499 0.265 -0.284 -0.755 0.053 0.802 RESID 94 (A): 1.926 -0.142 2.159 1.136 0.736 -0.469 RESID 95 (T): -4.617 -0.629 -0.419 0.083 0.013 -0.311 RESID 96 (Y): -1.058 -0.386 -1.240 0.059 0.105 -0.856 RESID 97 (N): 0.735 -0.422 -0.670 -0.020 0.670 -0.280 RESID 98 (N): -0.644 -0.200 0.149 -2.223 0.594 0.260 RESID 99 (A): 3.276 -0.491 1.799 1.453 0.213 0.078 RESID 100 (T): -0.702 -0.335 -0.231 -0.433 -0.547 -0.137 RESID 101 (E): 1.940 -0.323 -0.107 0.526 -0.837 0.233 RESID 102 (Q): -2.153 -0.278 1.736 1.570 1.458 0.097 RESID 103 (E): 0.686 -0.258 -0.301 0.511 0.620 0.811 RESID 104 (G): -4.743 ----- 0.328 -0.307 ----- -0.453 RESID 105 (K): 1.358 0.284 0.914 -0.277 0.563 0.776 RESID 106 (T): 0.975 -0.117 0.097 -0.662 0.839 0.131 RESID 107 (Y): 3.121 -0.245 1.179 1.590 0.708 0.885 RESID 108 (I): 1.159 -0.506 1.330 0.116 -1.673 0.556 RESID 109 (Q): 0.530 -0.392 1.662 1.532 -1.926 0.006 RESID 110 (G): 2.230 ----- -0.016 0.864 ----- -0.304 RESID 111 (E): 1.800 0.439 2.570 -1.246 2.555 0.049 RESID 112 (T): 6.815 -0.118 0.211 0.678 -1.409 0.208 RESID 113 (P): ----- -0.201 -0.214 -0.450 -0.210 ----- RESID 114 (E): -0.633 -0.091 -0.197 -0.099 0.716 -0.573 RESID 115 (Q): 0.394 -0.205 0.424 -0.961 0.453 0.183 RESID 116 (A): 1.863 0.026 0.045 -0.283 0.628 0.517 RESID 117 (N): -1.713 0.063 -1.288 -1.559 0.410 0.493 RESID 118 (A): 1.041 -0.117 0.631 0.331 0.408 0.306 RESID 119 (R): 0.721 -0.021 -0.683 0.099 0.315 -0.111 RESID 120 (Y): -1.077 0.073 -0.805 -1.730 -0.455 0.213 RESID 121 (L): 0.490 -0.243 2.331 2.140 2.088 0.178 RESID 122 (K): -1.847 0.031 0.350 -0.456 1.138 0.102 RESID 123 (R): -2.885 -0.349 0.631 2.200 0.096 -0.642 RESID 124 (V): 0.530 -0.100 0.158 0.270 1.259 -0.045 RESID 125 (G): 0.562 ----- 0.645 0.050 ----- -0.213 RESID 126 (A): -1.028 -0.310 1.016 0.477 -0.616 0.279 RESID 127 (A): -0.288 0.108 2.708 0.198 1.132 -0.018 RESID 128 (N): -0.191 -0.070 0.109 0.438 0.166 -0.378 RESID 129 (N): -1.082 0.264 1.411 -0.965 1.496 -0.239 RESID 130 (Q): 0.276 -0.488 1.216 0.951 -2.618 0.085 RESID 131 (N): 0.734 -0.267 0.349 -0.690 -1.383 -0.458 RESID 132 (P): ----- -0.419 1.713 0.248 -0.215 ----- RESID 133 (A): 1.308 -0.587 0.685 0.436 0.159 -0.519 RESID 134 (A): -3.284 -0.155 1.035 0.560 -0.207 -0.189 RESID 135 (E): 0.138 -0.419 1.553 0.723 0.524 -0.554 RESID 136 (D): 0.621 -0.245 0.548 2.131 -0.744 0.304 RESID 137 (K): 1.845 0.027 0.153 1.054 0.226 -0.252 RESID 138 (G): 0.335 ----- -0.180 -0.172 ----- -0.391 RESID 139 (A): 1.140 0.398 -0.018 -0.019 1.966 -0.049 RESID 140 (T): 0.520 0.236 -0.275 -2.718 0.758 0.087 RESID 141 (T): 3.508 -0.131 0.390 -0.412 0.188 0.307 RESID 142 (P): ----- -0.229 0.911 0.778 1.619 ----- RESID 143 (A): -5.007 -0.055 0.896 0.905 0.338 0.535 RESID 144 (S): -1.448 0.011 0.342 -0.527 0.335 0.392 RESID 145 (K): 2.098 0.102 2.290 0.153 1.570 -0.303 RESID 146 (E): 0.650 -0.393 0.850 1.296 -1.028 0.088 RESID 147 (E): 0.537 0.066 1.762 0.409 0.050 -0.314 RESID 148 (A): -3.181 -0.410 2.175 1.427 -0.466 -0.411 RESID 149 (K): -2.505 -0.448 2.840 1.002 -1.767 -0.211 RESID 150 (K): -1.295 -0.474 3.524 1.860 -2.289 -0.577 RESID 151 (S): 0.147 -0.160 3.237 1.281 0.031 -0.270 RESID 152 (E): -1.399 -0.887 2.637 2.133 -1.695 -0.289 RESID 153 (A): -1.326 -1.123 2.770 1.355 -2.196 -0.837 RESID 154 (A): -1.157 -1.203 1.894 1.010 -1.457 -2.565 RESID 155 (A): -2.079 -1.123 3.028 1.289 -1.963 -1.421 RESID 156 (K): -1.503 -0.472 2.265 1.402 -0.557 -0.632 RESID 157 (N): -2.790 -0.254 0.713 1.711 -0.050 -0.425 RESID 158 (A): 0.323 0.020 1.610 0.590 0.401 -0.026 RESID 159 (G): -0.126 ----- 1.060 -0.043 ----- -0.978 RESID 160 (K): 0.450 -0.877 1.564 0.210 -1.753 -1.238 RESID 161 (A): 1.147 -1.089 2.272 0.853 -1.943 -0.541 RESID 162 (A): 1.548 -1.066 1.419 0.885 -1.351 -1.966 RESID 163 (G): -1.208 ----- 1.544 0.593 ----- -0.591 RESID 164 (K): 0.170 -0.859 1.029 0.280 -1.659 -1.101 RESID 165 (A): -1.331 -0.959 2.157 0.721 -1.998 -0.376 RESID 166 (L): 2.216 -0.192 1.091 -0.838 -3.073 -0.036 RESID 167 (P): ----- -0.305 1.197 0.367 0.774 ----- RESID 168 (K): -3.861 -0.146 0.861 0.161 0.331 -0.390 RESID 169 (T): -0.065 -0.523 1.855 0.743 -0.508 -0.628 RESID 170 (S): 0.079 -0.124 1.130 0.717 -0.907 -0.212 RESID 171 (A): 1.204 -0.151 0.593 0.679 0.552 -0.093 RESID 172 (V): -1.268 0.035 0.494 -1.037 0.566 0.350 RESID 173 (K): 0.439 ----- 1.801 1.954 -3.547 0.162 DATA CS_STAT_INFO N RMS: 2.050 ppm Count: 165 Average Difference: 0.106 +/- 2.054 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 180 Average Difference: 0.142 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.312 ppm Count: 172 Average Difference: -0.787 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 172 Average Difference: -0.232 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 161 Average Difference: 0.029 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 165 Average Difference: 0.114 +/- 0.504 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 177.110 -3.495 RESID 2 (A): CA 51.931 51.931 52.504 -0.573 RESID 2 (A): CB 19.336 19.336 19.525 -0.189 RESID 3 (D): N 119.221 119.221 119.298 -0.077 RESID 3 (D): C 176.000 176.000 174.845 1.155 RESID 3 (D): CA 54.671 54.671 54.499 0.172 RESID 3 (D): CB 41.168 41.168 40.952 0.216 RESID 3 (D): H 8.604 8.604 7.958 0.646 RESID 4 (E): N 120.721 120.721 119.457 1.264 RESID 4 (E): HA 4.141 4.141 4.551 -0.410 RESID 4 (E): C 176.725 176.725 175.711 1.014 RESID 4 (E): CA 57.192 57.192 56.073 1.119 RESID 4 (E): CB 30.124 30.124 29.566 0.558 RESID 4 (E): H 8.524 8.524 8.511 0.013 RESID 5 (A): N 123.768 123.768 126.373 -2.605 RESID 5 (A): HA 4.244 4.244 4.156 0.088 RESID 5 (A): C 178.450 178.450 177.338 1.112 RESID 5 (A): CA 52.881 52.881 52.686 0.195 RESID 5 (A): CB 19.174 19.174 18.690 0.484 RESID 5 (A): H 8.381 8.381 8.523 -0.142 RESID 6 (T): N 112.206 112.206 115.013 -2.807 RESID 6 (T): HA 4.186 4.186 4.227 -0.041 RESID 6 (T): C 174.868 174.868 173.592 1.276 RESID 6 (T): CA 62.343 62.343 62.563 -0.221 RESID 6 (T): CB 69.818 69.818 68.707 1.111 RESID 6 (T): H 7.993 7.993 7.955 0.038 RESID 7 (D): N 121.490 121.490 122.600 -1.110 RESID 7 (D): HA 4.480 4.480 4.468 0.012 RESID 7 (D): C 176.571 176.571 175.627 0.944 RESID 7 (D): CA 54.839 54.839 54.058 0.781 RESID 7 (D): CB 41.138 41.138 41.687 -0.549 RESID 7 (D): H 8.213 8.213 8.213 0.000 RESID 8 (A): N 123.333 123.333 122.007 1.326 RESID 8 (A): HA 4.162 4.162 4.623 -0.461 RESID 8 (A): C 178.131 178.131 176.079 2.052 RESID 8 (A): CA 53.132 53.132 51.653 1.479 RESID 8 (A): CB 19.049 19.049 19.224 -0.175 RESID 8 (A): H 8.070 8.070 8.512 -0.442 RESID 9 (A): N 120.874 120.874 122.790 -1.916 RESID 9 (A): HA 4.155 4.155 4.488 -0.333 RESID 9 (A): C 178.241 178.241 175.490 2.751 RESID 9 (A): CA 52.936 52.936 52.533 0.403 RESID 9 (A): CB 18.970 18.970 21.009 -2.038 RESID 9 (A): H 8.037 8.037 7.783 0.254 RESID 10 (R): N 118.211 118.211 122.615 -4.404 RESID 10 (R): HA 4.175 4.175 4.476 -0.301 RESID 10 (R): C 176.395 176.395 175.091 1.304 RESID 10 (R): CA 56.349 56.349 55.038 1.311 RESID 10 (R): CB 30.709 30.709 30.950 -0.240 RESID 10 (R): H 7.934 7.934 8.579 -0.645 RESID 11 (N): N 118.115 118.115 123.053 -4.938 RESID 11 (N): HA 4.590 4.590 4.710 -0.120 RESID 11 (N): C 175.253 175.253 174.663 0.590 RESID 11 (N): CA 53.648 53.648 53.264 0.384 RESID 11 (N): CB 38.964 38.964 38.726 0.238 RESID 11 (N): H 8.199 8.199 8.569 -0.370 RESID 12 (N): N 118.415 118.415 120.881 -2.466 RESID 12 (N): HA 4.585 4.585 4.776 -0.191 RESID 12 (N): C 175.165 175.165 173.893 1.272 RESID 12 (N): CA 53.604 53.604 52.222 1.382 RESID 12 (N): CB 38.813 38.813 40.000 -1.187 RESID 12 (N): H 8.303 8.303 8.352 -0.049 RESID 13 (D): N 119.625 119.625 119.644 -0.019 RESID 13 (D): HA 4.481 4.481 4.588 -0.107 RESID 13 (D): C 177.044 177.044 176.453 0.591 RESID 13 (D): CA 54.761 54.761 54.078 0.683 RESID 13 (D): CB 41.221 41.221 41.574 -0.353 RESID 13 (D): H 8.192 8.192 8.493 -0.301 RESID 14 (G): N 108.182 108.182 107.383 0.799 RESID 14 (G): C 174.461 174.461 173.093 1.368 RESID 14 (G): CA 45.614 45.614 44.899 0.715 RESID 14 (G): H 8.268 8.268 8.438 -0.170 RESID 15 (A): N 122.474 122.474 124.026 -1.552 RESID 15 (A): HA 4.128 4.128 4.247 -0.119 RESID 15 (A): C 177.988 177.988 176.294 1.694 RESID 15 (A): CA 52.704 52.704 50.700 2.004 RESID 15 (A): CB 19.039 19.039 18.417 0.622 RESID 15 (A): H 7.961 7.961 8.037 -0.076 RESID 16 (Y): N 118.223 118.223 116.837 1.386 RESID 16 (Y): HA 4.315 4.315 3.993 0.322 RESID 16 (Y): C 176.132 176.132 175.864 0.268 RESID 16 (Y): CA 58.709 58.709 61.056 -2.347 RESID 16 (Y): CB 38.657 38.657 35.962 2.695 RESID 16 (Y): H 7.961 7.961 7.495 0.466 RESID 17 (Y): N 119.362 119.362 117.056 2.306 RESID 17 (Y): HA 4.322 4.322 4.671 -0.349 RESID 17 (Y): C 175.747 175.747 176.605 -0.858 RESID 17 (Y): CA 58.323 58.323 60.118 -1.795 RESID 17 (Y): CB 38.615 38.615 39.433 -0.818 RESID 17 (Y): H 7.750 7.750 8.017 -0.267 RESID 18 (L): N 121.587 121.587 116.853 4.734 RESID 18 (L): HA 4.121 4.121 4.601 -0.479 RESID 18 (L): C 177.395 177.395 178.012 -0.617 RESID 18 (L): CA 55.495 55.495 55.127 0.368 RESID 18 (L): CB 42.395 42.395 41.993 0.402 RESID 18 (L): H 7.776 7.776 8.047 -0.271 RESID 19 (Q): N 119.410 119.410 117.659 1.751 RESID 19 (Q): HA 4.178 4.178 4.112 0.066 RESID 19 (Q): C 176.571 176.571 175.976 0.595 RESID 19 (Q): CA 56.686 56.686 57.244 -0.558 RESID 19 (Q): CB 29.259 29.259 26.930 2.329 RESID 19 (Q): H 8.078 8.078 8.332 -0.254 RESID 20 (T): N 112.828 112.828 114.322 -1.494 RESID 20 (T): HA 4.152 4.152 4.482 -0.330 RESID 20 (T): C 174.703 174.703 173.560 1.143 RESID 20 (T): CA 62.225 62.225 63.310 -1.085 RESID 20 (T): CB 69.588 69.588 69.942 -0.354 RESID 20 (T): H 7.897 7.897 7.999 -0.102 RESID 21 (Q): N 120.484 120.484 118.181 2.303 RESID 21 (Q): HA 4.145 4.145 4.468 -0.323 RESID 21 (Q): C 175.747 175.747 174.466 1.281 RESID 21 (Q): CA 56.269 56.269 55.660 0.609 RESID 21 (Q): CB 28.945 28.945 28.399 0.546 RESID 21 (Q): H 8.112 8.112 8.446 -0.334 RESID 22 (F): N 119.271 119.271 120.147 -0.876 RESID 22 (F): HA 4.661 4.661 4.539 0.122 RESID 22 (F): C 176.274 176.274 176.224 0.050 RESID 22 (F): CA 57.622 57.622 58.842 -1.220 RESID 22 (F): CB 39.955 39.955 40.123 -0.168 RESID 22 (F): H 8.001 8.001 8.003 -0.002 RESID 23 (T): N 114.028 114.028 113.084 0.944 RESID 23 (T): HA 4.184 4.184 4.450 -0.266 RESID 23 (T): C 174.659 174.659 174.240 0.419 RESID 23 (T): CA 62.125 62.125 62.471 -0.346 RESID 23 (T): CB 69.587 69.587 70.217 -0.630 RESID 23 (T): H 8.236 8.236 8.603 -0.367 RESID 24 (N): N 119.156 119.156 119.569 -0.413 RESID 24 (N): HA 4.595 4.595 4.840 -0.245 RESID 24 (N): C 175.769 175.769 173.880 1.889 RESID 24 (N): CA 53.826 53.826 52.765 1.061 RESID 24 (N): CB 38.564 38.564 38.619 -0.055 RESID 24 (N): H 8.284 8.284 8.219 0.065 RESID 25 (A): N 122.503 122.503 122.007 0.496 RESID 25 (A): HA 3.974 3.974 3.848 0.126 RESID 25 (A): C 178.549 178.549 177.328 1.221 RESID 25 (A): CA 54.516 54.516 51.975 2.541 RESID 25 (A): CB 18.887 18.887 19.525 -0.638 RESID 25 (A): H 8.131 8.131 7.803 0.328 RESID 26 (D): N 116.807 116.807 119.997 -3.190 RESID 26 (D): HA 4.348 4.348 4.129 0.219 RESID 26 (D): C 178.736 178.736 177.300 1.436 RESID 26 (D): CA 56.785 56.785 57.698 -0.913 RESID 26 (D): CB 40.350 40.350 40.560 -0.210 RESID 26 (D): H 8.246 8.246 8.740 -0.494 RESID 27 (K): N 119.106 119.106 117.039 2.067 RESID 27 (K): HA 4.065 4.065 3.955 0.110 RESID 27 (K): C 179.450 179.450 178.365 1.085 RESID 27 (K): CA 58.443 58.443 58.666 -0.223 RESID 27 (K): CB 32.115 32.115 31.895 0.220 RESID 27 (K): H 7.906 7.906 8.164 -0.258 RESID 28 (V): N 120.261 120.261 119.725 0.536 RESID 28 (V): HA 2.804 2.804 3.019 -0.215 RESID 28 (V): C 177.285 177.285 177.395 -0.110 RESID 28 (V): CA 65.637 65.637 65.167 0.470 RESID 28 (V): CB 31.040 31.040 31.239 -0.199 RESID 28 (V): H 7.838 7.838 7.306 0.532 RESID 29 (N): N 117.992 117.992 117.599 0.393 RESID 29 (N): HA 4.314 4.314 4.151 0.163 RESID 29 (N): C 178.845 178.845 176.822 2.023 RESID 29 (N): CA 56.448 56.448 55.801 0.647 RESID 29 (N): CB 37.787 37.787 38.110 -0.323 RESID 29 (N): H 8.139 8.139 8.039 0.100 RESID 30 (E): N 121.014 121.014 119.832 1.182 RESID 30 (E): HA 4.055 4.055 3.765 0.290 RESID 30 (E): C 178.175 178.175 178.843 -0.668 RESID 30 (E): CA 59.604 59.604 59.692 -0.088 RESID 30 (E): CB 29.761 29.761 29.408 0.353 RESID 30 (E): H 7.910 7.910 7.686 0.224 RESID 31 (Y): N 121.437 121.437 116.908 4.529 RESID 31 (Y): HA 4.245 4.245 4.406 -0.161 RESID 31 (Y): C 178.867 178.867 178.202 0.665 RESID 31 (Y): CA 61.653 61.653 59.929 1.724 RESID 31 (Y): CB 38.812 38.812 37.477 1.335 RESID 31 (Y): H 7.610 7.610 6.806 0.804 RESID 32 (L): N 118.315 118.315 119.324 -1.009 RESID 32 (L): HA 3.659 3.659 4.010 -0.351 RESID 32 (L): C 180.153 180.153 178.495 1.658 RESID 32 (L): CA 57.725 57.725 56.998 0.727 RESID 32 (L): CB 41.548 41.548 41.713 -0.165 RESID 32 (L): H 8.579 8.579 7.859 0.720 RESID 33 (A): N 121.314 121.314 119.518 1.796 RESID 33 (A): HA 4.114 4.114 4.234 -0.119 RESID 33 (A): C 181.548 181.548 179.863 1.685 RESID 33 (A): CA 55.039 55.039 53.661 1.378 RESID 33 (A): CB 17.734 17.734 18.732 -0.998 RESID 33 (A): H 7.953 7.953 8.209 -0.256 RESID 34 (Q): N 117.231 117.231 119.481 -2.250 RESID 34 (Q): HA 3.901 3.901 3.999 -0.098 RESID 34 (Q): C 177.615 177.615 178.379 -0.764 RESID 34 (Q): CA 57.749 57.749 58.593 -0.844 RESID 34 (Q): CB 28.378 28.378 29.027 -0.649 RESID 34 (Q): H 8.070 8.070 7.977 0.093 RESID 35 (H): N 111.918 111.918 115.600 -3.682 RESID 35 (H): HA 4.732 4.732 4.468 0.264 RESID 35 (H): C 173.934 173.934 175.983 -2.049 RESID 35 (H): CA 55.347 55.347 56.603 -1.256 RESID 35 (H): CB 28.086 28.086 29.267 -1.181 RESID 35 (H): H 7.256 7.256 8.145 -0.889 RESID 36 (D): N 121.473 121.473 120.733 0.740 RESID 36 (D): HA 4.121 4.121 4.312 -0.191 RESID 36 (D): C 177.164 177.164 178.199 -1.035 RESID 36 (D): CA 59.222 59.222 57.898 1.324 RESID 36 (D): CB 43.886 43.886 40.843 3.043 RESID 36 (D): H 7.094 7.094 7.362 -0.268 RESID 37 (G): N 103.875 103.875 107.100 -3.225 RESID 37 (G): C 177.395 177.395 175.765 1.630 RESID 37 (G): CA 47.485 47.485 47.201 0.284 RESID 37 (G): H 8.736 8.736 8.351 0.385 RESID 38 (E): N 122.558 122.558 122.408 0.150 RESID 38 (E): HA 4.074 4.074 4.093 -0.019 RESID 38 (E): C 179.417 179.417 178.811 0.606 RESID 38 (E): CA 59.354 59.354 58.512 0.842 RESID 38 (E): CB 29.799 29.799 29.294 0.505 RESID 38 (E): H 7.783 7.783 7.751 0.032 RESID 39 (I): N 121.413 121.413 122.252 -0.839 RESID 39 (I): HA 3.246 3.246 3.331 -0.085 RESID 39 (I): C 178.417 178.417 177.692 0.725 RESID 39 (I): CA 65.046 65.046 65.876 -0.830 RESID 39 (I): CB 37.715 37.715 37.475 0.240 RESID 39 (I): H 8.047 8.047 8.146 -0.099 RESID 40 (R): N 117.064 117.064 119.787 -2.723 RESID 40 (R): HA 3.969 3.969 4.015 -0.046 RESID 40 (R): C 179.021 179.021 178.382 0.639 RESID 40 (R): CA 60.849 60.849 59.783 1.066 RESID 40 (R): CB 29.979 29.979 30.467 -0.488 RESID 40 (R): H 8.510 8.510 8.387 0.123 RESID 41 (A): N 120.884 120.884 121.330 -0.446 RESID 41 (A): HA 4.117 4.117 4.084 0.033 RESID 41 (A): C 180.823 180.823 179.588 1.235 RESID 41 (A): CA 55.068 55.068 55.190 -0.122 RESID 41 (A): CB 18.045 18.045 17.919 0.126 RESID 41 (A): H 7.915 7.915 8.181 -0.266 RESID 42 (E): N 118.623 118.623 118.979 -0.356 RESID 42 (E): HA 4.024 4.024 3.974 0.050 RESID 42 (E): C 180.285 180.285 178.742 1.543 RESID 42 (E): CA 59.843 59.843 58.995 0.848 RESID 42 (E): CB 29.767 29.767 29.751 0.016 RESID 42 (E): H 7.933 7.933 8.167 -0.234 RESID 43 (A): N 122.509 122.509 121.271 1.238 RESID 43 (A): HA 3.763 3.763 3.990 -0.227 RESID 43 (A): C 178.357 178.357 180.055 -1.698 RESID 43 (A): CA 55.406 55.406 54.876 0.530 RESID 43 (A): CB 17.269 17.269 18.269 -1.000 RESID 43 (A): H 8.434 8.434 8.100 0.334 RESID 44 (A): N 114.523 114.523 119.839 -5.316 RESID 44 (A): HA 4.188 4.188 4.161 0.027 RESID 44 (A): C 177.416 177.416 178.196 -0.780 RESID 44 (A): CA 53.799 53.799 54.266 -0.467 RESID 44 (A): CB 18.670 18.670 18.856 -0.186 RESID 44 (A): H 7.932 7.932 8.244 -0.312 RESID 45 (A): N 115.713 115.713 118.498 -2.785 RESID 45 (A): HA 4.235 4.235 4.338 -0.103 RESID 45 (A): C 177.641 177.641 177.491 0.150 RESID 45 (A): CA 51.118 51.118 52.170 -1.052 RESID 45 (A): CB 19.204 19.204 19.077 0.127 RESID 45 (A): H 7.090 7.090 7.537 -0.447 RESID 46 (D): N 123.519 123.519 120.814 2.705 RESID 46 (D): HA 4.644 4.644 4.669 -0.025 RESID 46 (D): C 175.984 175.984 175.928 0.056 RESID 46 (D): CA 52.811 52.811 53.737 -0.926 RESID 46 (D): CB 43.436 43.436 40.873 2.563 RESID 46 (D): H 7.418 7.418 7.357 0.061 RESID 47 (P): HA 4.119 4.119 4.262 -0.143 RESID 47 (P): C 179.417 179.417 178.018 1.399 RESID 47 (P): CA 65.717 65.717 65.851 -0.134 RESID 47 (P): CB 32.289 32.289 32.013 0.276 RESID 48 (A): N 119.935 119.935 119.549 0.386 RESID 48 (A): HA 4.208 4.208 4.277 -0.069 RESID 48 (A): C 181.410 181.410 179.974 1.436 RESID 48 (A): CA 55.188 55.188 54.772 0.416 RESID 48 (A): CB 18.165 18.165 18.353 -0.188 RESID 48 (A): H 8.562 8.562 8.514 0.048 RESID 49 (V): N 121.702 121.702 119.077 2.625 RESID 49 (V): HA 3.459 3.459 3.964 -0.505 RESID 49 (V): C 177.604 177.604 178.124 -0.520 RESID 49 (V): CA 66.655 66.655 65.858 0.797 RESID 49 (V): CB 31.400 31.400 31.830 -0.430 RESID 49 (V): H 7.719 7.719 7.586 0.133 RESID 50 (V): N 120.070 120.070 119.503 0.567 RESID 50 (V): HA 3.598 3.598 3.824 -0.226 RESID 50 (V): C 180.131 180.131 177.442 2.689 RESID 50 (V): CA 66.686 66.686 66.511 0.175 RESID 50 (V): CB 32.437 32.437 30.429 2.008 RESID 50 (V): H 8.386 8.386 8.546 -0.160 RESID 51 (A): N 120.237 120.237 122.368 -2.131 RESID 51 (A): HA 4.183 4.183 3.948 0.235 RESID 51 (A): C 180.713 180.713 179.248 1.465 RESID 51 (A): CA 55.171 55.171 55.260 -0.089 RESID 51 (A): CB 18.139 18.139 17.860 0.279 RESID 51 (A): H 7.875 7.875 8.064 -0.189 RESID 52 (A): N 121.575 121.575 121.229 0.346 RESID 52 (A): HA 4.192 4.192 4.001 0.191 RESID 52 (A): C 181.021 181.021 179.492 1.529 RESID 52 (A): CA 54.992 54.992 55.294 -0.302 RESID 52 (A): CB 18.272 18.272 18.318 -0.046 RESID 52 (A): H 7.869 7.869 8.268 -0.399 RESID 53 (K): N 122.648 122.648 119.456 3.192 RESID 53 (K): HA 3.598 3.598 3.698 -0.100 RESID 53 (K): C 177.472 177.472 178.506 -1.034 RESID 53 (K): CA 57.958 57.958 59.460 -1.502 RESID 53 (K): CB 32.140 32.140 32.388 -0.248 RESID 53 (K): H 9.412 9.412 8.210 1.202 RESID 54 (A): N 120.764 120.764 120.815 -0.051 RESID 54 (A): HA 4.112 4.112 4.036 0.076 RESID 54 (A): C 181.109 181.109 179.739 1.370 RESID 54 (A): CA 55.138 55.138 54.933 0.205 RESID 54 (A): CB 17.587 17.587 18.137 -0.550 RESID 54 (A): H 7.955 7.955 7.878 0.077 RESID 55 (A): N 118.857 118.857 120.976 -2.119 RESID 55 (A): HA 4.028 4.028 4.075 -0.047 RESID 55 (A): C 179.977 179.977 180.056 -0.079 RESID 55 (A): CA 54.770 54.770 54.687 0.083 RESID 55 (A): CB 17.872 17.872 18.337 -0.465 RESID 55 (A): H 7.454 7.454 7.766 -0.312 RESID 56 (L): N 119.374 119.374 119.677 -0.303 RESID 56 (L): HA 3.925 3.925 4.004 -0.079 RESID 56 (L): C 178.560 178.560 178.965 -0.405 RESID 56 (L): CA 57.096 57.096 57.656 -0.560 RESID 56 (L): CB 42.435 42.435 41.715 0.720 RESID 56 (L): H 7.444 7.444 8.567 -1.123 RESID 57 (D): N 117.939 117.939 119.544 -1.605 RESID 57 (D): HA 4.269 4.269 4.400 -0.131 RESID 57 (D): C 177.197 177.197 177.077 0.120 RESID 57 (D): CA 56.512 56.512 56.649 -0.137 RESID 57 (D): CB 40.248 40.248 40.889 -0.641 RESID 57 (D): H 8.571 8.571 8.234 0.337 RESID 58 (A): N 118.195 118.195 120.478 -2.283 RESID 58 (A): HA 4.289 4.289 4.421 -0.132 RESID 58 (A): C 177.791 177.791 177.761 0.030 RESID 58 (A): CA 52.388 52.388 53.548 -1.160 RESID 58 (A): CB 19.512 19.512 19.757 -0.245 RESID 58 (A): H 7.130 7.130 7.465 -0.335 RESID 59 (V): N 116.828 116.828 117.129 -0.301 RESID 59 (V): HA 4.257 4.257 4.221 0.036 RESID 59 (V): C 175.121 175.121 175.650 -0.529 RESID 59 (V): CA 61.509 61.509 61.873 -0.364 RESID 59 (V): CB 33.248 33.248 33.165 0.083 RESID 59 (V): H 7.439 7.439 7.571 -0.132 RESID 60 (E): N 123.427 123.427 122.163 1.264 RESID 60 (E): HA 4.213 4.213 4.427 -0.214 RESID 60 (E): C 178.076 178.076 177.560 0.516 RESID 60 (E): CA 56.537 56.537 57.521 -0.984 RESID 60 (E): CB 30.744 30.744 30.757 -0.013 RESID 60 (E): H 8.357 8.357 7.644 0.713 RESID 61 (G): N 110.054 110.054 106.068 3.986 RESID 61 (G): C 175.055 175.055 174.042 1.013 RESID 61 (G): CA 46.225 46.225 45.059 1.166 RESID 61 (G): H 8.602 8.602 8.297 0.305 RESID 62 (G): N 108.000 108.000 106.464 1.536 RESID 62 (G): C 174.824 174.824 175.640 -0.816 RESID 62 (G): CA 45.087 45.087 44.919 0.168 RESID 62 (G): H 7.848 7.848 7.374 0.474 RESID 63 (S): N 114.523 114.523 116.488 -1.965 RESID 63 (S): HA 4.418 4.418 4.423 -0.005 RESID 63 (S): C 176.780 176.780 174.950 1.830 RESID 63 (S): CA 58.663 58.663 57.564 1.099 RESID 63 (S): CB 64.310 64.310 62.259 2.051 RESID 63 (S): H 7.806 7.806 8.097 -0.291 RESID 64 (H): HA 4.446 4.446 4.159 0.287 RESID 64 (H): C 175.604 175.604 176.466 -0.862 RESID 64 (H): CA 58.333 58.333 60.224 -1.891 RESID 64 (H): CB 28.833 28.833 28.440 0.393 RESID 65 (N): N 114.784 114.784 118.394 -3.610 RESID 65 (N): HA 4.789 4.789 4.466 0.323 RESID 65 (N): C 175.329 175.329 176.426 -1.097 RESID 65 (N): CA 53.019 53.019 55.360 -2.341 RESID 65 (N): CB 38.141 38.141 38.415 -0.274 RESID 65 (N): H 8.389 8.389 8.464 -0.075 RESID 66 (Y): N 120.287 120.287 120.688 -0.401 RESID 66 (Y): HA 3.748 3.748 4.215 -0.467 RESID 66 (Y): C 176.527 176.527 177.537 -1.010 RESID 66 (Y): CA 62.672 62.672 60.791 1.881 RESID 66 (Y): CB 38.904 38.904 37.611 1.294 RESID 66 (Y): H 7.662 7.662 8.189 -0.527 RESID 67 (G): N 103.685 103.685 104.600 -0.915 RESID 67 (G): C 177.252 177.252 175.955 1.297 RESID 67 (G): CA 47.363 47.363 46.797 0.566 RESID 67 (G): H 8.668 8.668 7.942 0.726 RESID 68 (E): N 121.489 121.489 122.209 -0.720 RESID 68 (E): HA 4.047 4.047 4.054 -0.007 RESID 68 (E): C 179.516 179.516 179.343 0.173 RESID 68 (E): CA 59.342 59.342 59.311 0.031 RESID 68 (E): CB 29.630 29.630 29.618 0.012 RESID 68 (E): H 7.883 7.883 7.712 0.171 RESID 69 (V): N 119.841 119.841 117.757 2.084 RESID 69 (V): HA 3.759 3.759 3.771 -0.012 RESID 69 (V): C 179.768 179.768 177.911 1.857 RESID 69 (V): CA 65.695 65.695 65.983 -0.288 RESID 69 (V): CB 31.470 31.470 30.816 0.654 RESID 69 (V): H 7.784 7.784 8.064 -0.280 RESID 70 (K): N 123.640 123.640 121.334 2.306 RESID 70 (K): HA 3.869 3.869 3.942 -0.072 RESID 70 (K): C 178.263 178.263 178.329 -0.066 RESID 70 (K): CA 60.013 60.013 58.777 1.236 RESID 70 (K): CB 32.220 32.220 31.336 0.884 RESID 70 (K): H 8.674 8.674 8.414 0.260 RESID 71 (A): N 120.115 120.115 120.713 -0.598 RESID 71 (A): HA 4.108 4.108 4.084 0.024 RESID 71 (A): C 181.044 181.044 179.637 1.407 RESID 71 (A): CA 55.051 55.051 54.911 0.140 RESID 71 (A): CB 17.915 17.915 17.927 -0.012 RESID 71 (A): H 7.993 7.993 7.829 0.164 RESID 72 (A): N 120.161 120.161 122.355 -2.194 RESID 72 (A): HA 4.127 4.127 4.056 0.071 RESID 72 (A): C 181.120 181.120 179.143 1.977 RESID 72 (A): CA 54.873 54.873 55.022 -0.149 RESID 72 (A): CB 17.974 17.974 18.168 -0.194 RESID 72 (A): H 7.849 7.849 8.074 -0.225 RESID 73 (Y): N 120.300 120.300 119.768 0.532 RESID 73 (Y): HA 4.152 4.152 4.143 0.009 RESID 73 (Y): C 176.011 176.011 178.120 -2.109 RESID 73 (Y): CA 61.419 61.419 61.460 -0.041 RESID 73 (Y): CB 37.911 37.911 38.498 -0.587 RESID 73 (Y): H 7.766 7.766 8.752 -0.986 RESID 74 (E): N 118.837 118.837 118.767 0.070 RESID 74 (E): HA 3.505 3.505 3.817 -0.312 RESID 74 (E): C 179.329 179.329 178.827 0.502 RESID 74 (E): CA 59.521 59.521 59.733 -0.211 RESID 74 (E): CB 28.934 28.934 29.565 -0.631 RESID 74 (E): H 8.403 8.403 8.263 0.140 RESID 75 (A): N 119.568 119.568 122.181 -2.613 RESID 75 (A): HA 4.102 4.102 4.084 0.018 RESID 75 (A): C 180.230 180.230 179.669 0.561 RESID 75 (A): CA 55.079 55.079 55.281 -0.202 RESID 75 (A): CB 17.973 17.973 18.229 -0.256 RESID 75 (A): H 8.164 8.164 8.321 -0.157 RESID 76 (A): N 120.251 120.251 120.891 -0.640 RESID 76 (A): HA 4.019 4.019 4.017 0.002 RESID 76 (A): C 180.922 180.922 178.871 2.051 RESID 76 (A): CA 55.079 55.079 54.747 0.332 RESID 76 (A): CB 17.210 17.210 18.754 -1.544 RESID 76 (A): H 7.789 7.789 8.429 -0.640 RESID 77 (F): N 119.554 119.554 120.231 -0.677 RESID 77 (F): HA 3.708 3.708 4.019 -0.311 RESID 77 (F): C 176.659 176.659 176.518 0.141 RESID 77 (F): CA 62.432 62.432 62.031 0.401 RESID 77 (F): CB 38.440 38.440 39.163 -0.723 RESID 77 (F): H 8.973 8.973 8.183 0.790 RESID 78 (N): N 117.251 117.251 117.661 -0.410 RESID 78 (N): HA 4.269 4.269 4.233 0.036 RESID 78 (N): C 177.890 177.890 177.501 0.389 RESID 78 (N): CA 56.710 56.710 56.306 0.404 RESID 78 (N): CB 38.200 38.200 38.001 0.199 RESID 78 (N): H 8.570 8.570 8.476 0.094 RESID 79 (N): N 116.886 116.886 120.123 -3.237 RESID 79 (N): HA 4.403 4.403 4.297 0.106 RESID 79 (N): C 177.944 177.944 176.907 1.037 RESID 79 (N): CA 56.388 56.388 56.524 -0.136 RESID 79 (N): CB 38.474 38.474 38.262 0.212 RESID 79 (N): H 8.024 8.024 8.334 -0.310 RESID 80 (A): N 122.968 122.968 121.902 1.066 RESID 80 (A): HA 4.150 4.150 3.954 0.196 RESID 80 (A): C 179.021 179.021 179.387 -0.366 RESID 80 (A): CA 55.167 55.167 54.950 0.217 RESID 80 (A): CB 19.622 19.622 18.383 1.240 RESID 80 (A): H 7.822 7.822 8.032 -0.210 RESID 81 (F): N 118.985 118.985 119.360 -0.375 RESID 81 (F): HA 3.524 3.524 3.888 -0.364 RESID 81 (F): C 176.967 176.967 177.146 -0.179 RESID 81 (F): CA 61.517 61.517 61.923 -0.406 RESID 81 (F): CB 39.290 39.290 38.772 0.519 RESID 81 (F): H 9.153 9.153 8.518 0.635 RESID 82 (N): N 115.838 115.838 117.524 -1.686 RESID 82 (N): HA 4.117 4.117 4.452 -0.335 RESID 82 (N): C 177.549 177.549 177.459 0.090 RESID 82 (N): CA 56.567 56.567 56.413 0.155 RESID 82 (N): CB 38.339 38.339 38.552 -0.213 RESID 82 (N): H 8.107 8.107 8.196 -0.089 RESID 83 (A): N 121.943 121.943 124.015 -2.072 RESID 83 (A): HA 4.124 4.124 4.028 0.096 RESID 83 (A): C 181.340 181.340 179.110 2.230 RESID 83 (A): CA 55.554 55.554 55.170 0.384 RESID 83 (A): CB 18.162 18.162 18.547 -0.386 RESID 83 (A): H 7.657 7.657 8.321 -0.664 RESID 84 (V): N 120.288 120.288 118.786 1.502 RESID 84 (V): HA 3.581 3.581 3.620 -0.039 RESID 84 (V): C 178.747 178.747 177.944 0.803 RESID 84 (V): CA 66.871 66.871 66.367 0.504 RESID 84 (V): CB 31.289 31.289 30.509 0.780 RESID 84 (V): H 8.543 8.543 7.912 0.631 RESID 85 (R): N 120.392 120.392 120.249 0.143 RESID 85 (R): HA 3.524 3.524 3.779 -0.255 RESID 85 (R): C 178.340 178.340 178.039 0.301 RESID 85 (R): CA 60.834 60.834 59.979 0.855 RESID 85 (R): CB 29.877 29.877 29.890 -0.013 RESID 85 (R): H 8.720 8.720 8.180 0.540 RESID 86 (N): N 115.109 115.109 118.013 -2.904 RESID 86 (N): HA 4.349 4.349 4.451 -0.102 RESID 86 (N): C 177.923 177.923 177.277 0.646 RESID 86 (N): CA 56.539 56.539 56.525 0.014 RESID 86 (N): CB 38.013 38.013 38.567 -0.554 RESID 86 (N): H 7.892 7.892 8.296 -0.404 RESID 87 (K): N 120.739 120.739 120.743 -0.004 RESID 87 (K): HA 4.061 4.061 3.911 0.150 RESID 87 (K): C 179.724 179.724 178.689 1.035 RESID 87 (K): CA 59.869 59.869 59.789 0.079 RESID 87 (K): CB 31.714 31.714 32.231 -0.517 RESID 87 (K): H 7.687 7.687 8.249 -0.562 RESID 88 (Y): N 120.461 120.461 119.846 0.615 RESID 88 (Y): HA 3.998 3.998 4.088 -0.090 RESID 88 (Y): C 178.911 178.911 178.211 0.700 RESID 88 (Y): CA 62.794 62.794 61.861 0.933 RESID 88 (Y): CB 38.270 38.270 38.498 -0.228 RESID 88 (Y): H 8.418 8.418 8.075 0.343 RESID 89 (V): N 120.906 120.906 118.753 2.153 RESID 89 (V): HA 3.460 3.460 3.633 -0.173 RESID 89 (V): C 178.153 178.153 177.609 0.544 RESID 89 (V): CA 67.787 67.787 66.790 0.997 RESID 89 (V): CB 31.781 31.781 31.880 -0.099 RESID 89 (V): H 8.651 8.651 8.314 0.337 RESID 90 (Q): N 117.370 117.370 119.011 -1.641 RESID 90 (Q): HA 3.946 3.946 3.984 -0.038 RESID 90 (Q): C 179.230 179.230 178.648 0.582 RESID 90 (Q): CA 59.095 59.095 59.812 -0.717 RESID 90 (Q): CB 28.013 28.013 28.460 -0.447 RESID 90 (Q): H 7.920 7.920 8.647 -0.727 RESID 91 (R): N 119.216 119.216 118.941 0.275 RESID 91 (R): HA 3.935 3.935 4.035 -0.100 RESID 91 (R): C 178.845 178.845 178.698 0.147 RESID 91 (R): CA 59.041 59.041 59.224 -0.183 RESID 91 (R): CB 30.174 30.174 30.142 0.032 RESID 91 (R): H 7.842 7.842 7.922 -0.080 RESID 92 (F): N 120.877 120.877 120.068 0.809 RESID 92 (F): HA 3.672 3.672 4.244 -0.572 RESID 92 (F): C 177.890 177.890 177.818 0.072 RESID 92 (F): CA 61.095 61.095 59.219 1.876 RESID 92 (F): CB 38.939 38.939 38.800 0.139 RESID 92 (F): H 8.154 8.154 7.939 0.215 RESID 93 (Q): N 116.618 116.618 119.289 -2.671 RESID 93 (Q): HA 3.816 3.816 3.818 -0.002 RESID 93 (Q): C 177.769 177.769 178.053 -0.284 RESID 93 (Q): CA 57.915 57.915 59.157 -1.242 RESID 93 (Q): CB 28.344 28.344 28.738 -0.393 RESID 93 (Q): H 8.371 8.371 8.994 -0.623 RESID 94 (A): N 119.167 119.167 119.016 0.151 RESID 94 (A): HA 4.081 4.081 4.112 -0.031 RESID 94 (A): C 179.065 179.065 178.331 0.734 RESID 94 (A): CA 53.947 53.947 54.629 -0.682 RESID 94 (A): CB 18.723 18.723 18.650 0.073 RESID 94 (A): H 7.665 7.665 8.315 -0.650 RESID 95 (T): N 109.028 109.028 110.768 -1.740 RESID 95 (T): HA 4.022 4.022 4.420 -0.398 RESID 95 (T): C 175.022 175.022 173.943 1.079 RESID 95 (T): CA 63.130 63.130 62.280 0.850 RESID 95 (T): CB 69.716 69.716 70.038 -0.322 RESID 95 (T): H 7.414 7.414 7.924 -0.510 RESID 96 (Y): N 120.700 120.700 119.103 1.597 RESID 96 (Y): HA 4.173 4.173 4.463 -0.290 RESID 96 (Y): C 175.758 175.758 175.128 0.630 RESID 96 (Y): CA 58.662 58.662 58.321 0.341 RESID 96 (Y): CB 38.425 38.425 40.255 -1.830 RESID 96 (Y): H 7.593 7.593 7.568 0.025 RESID 97 (N): N 118.895 118.895 118.662 0.233 RESID 97 (N): HA 4.495 4.495 4.547 -0.052 RESID 97 (N): C 174.879 174.879 175.331 -0.452 RESID 97 (N): CA 53.038 53.038 54.419 -1.381 RESID 97 (N): CB 38.883 38.883 39.025 -0.142 RESID 97 (N): H 7.880 7.880 8.065 -0.185 RESID 98 (N): N 118.142 118.142 115.411 2.731 RESID 98 (N): HA 4.517 4.517 4.327 0.190 RESID 98 (N): C 175.242 175.242 174.587 0.655 RESID 98 (N): CA 53.241 53.241 53.797 -0.556 RESID 98 (N): CB 38.891 38.891 38.582 0.309 RESID 98 (N): H 8.049 8.049 7.751 0.298 RESID 99 (A): N 123.158 123.158 123.971 -0.813 RESID 99 (A): HA 4.221 4.221 4.349 -0.128 RESID 99 (A): C 178.318 178.318 176.587 1.731 RESID 99 (A): CA 53.033 53.033 53.376 -0.343 RESID 99 (A): CB 19.190 19.190 17.778 1.412 RESID 99 (A): H 8.074 8.074 8.418 -0.344 RESID 100 (T): N 111.603 111.603 117.572 -5.969 RESID 100 (T): HA 4.185 4.185 4.339 -0.154 RESID 100 (T): C 175.165 175.165 172.896 2.269 RESID 100 (T): CA 62.241 62.241 61.926 0.315 RESID 100 (T): CB 69.704 69.704 70.155 -0.451 RESID 100 (T): H 7.962 7.962 7.850 0.112 RESID 101 (E): N 121.750 121.750 124.198 -2.448 RESID 101 (E): HA 4.189 4.189 4.098 0.091 RESID 101 (E): C 176.802 176.802 177.049 -0.247 RESID 101 (E): CA 56.896 56.896 57.185 -0.289 RESID 101 (E): CB 30.091 30.091 28.979 1.113 RESID 101 (E): H 8.222 8.222 8.759 -0.537 RESID 102 (Q): N 119.603 119.603 124.869 -5.266 RESID 102 (Q): HA 4.151 4.151 4.103 0.048 RESID 102 (Q): C 176.318 176.318 176.828 -0.510 RESID 102 (Q): CA 56.038 56.038 57.429 -1.391 RESID 102 (Q): CB 29.479 29.479 28.447 1.032 RESID 102 (Q): H 8.223 8.223 8.635 -0.412 RESID 103 (E): N 120.937 120.937 116.776 4.161 RESID 103 (E): HA 4.139 4.139 4.199 -0.060 RESID 103 (E): C 177.252 177.252 176.658 0.594 RESID 103 (E): CA 57.052 57.052 56.819 0.233 RESID 103 (E): CB 30.312 30.312 28.828 1.484 RESID 103 (E): H 8.300 8.300 8.529 -0.229 RESID 104 (G): N 108.984 108.984 108.933 0.051 RESID 104 (G): C 174.319 174.319 172.750 1.569 RESID 104 (G): CA 45.491 45.491 44.851 0.640 RESID 104 (G): H 8.362 8.362 7.487 0.875 RESID 105 (K): N 119.978 119.978 121.309 -1.331 RESID 105 (K): HA 4.265 4.265 4.418 -0.153 RESID 105 (K): C 176.714 176.714 174.550 2.164 RESID 105 (K): CA 56.271 56.271 55.144 1.127 RESID 105 (K): CB 33.275 33.275 34.429 -1.154 RESID 105 (K): H 7.994 7.994 7.333 0.661 RESID 106 (T): N 114.432 114.432 108.962 5.470 RESID 106 (T): HA 4.205 4.205 4.528 -0.323 RESID 106 (T): C 174.055 174.055 173.797 0.258 RESID 106 (T): CA 61.841 61.841 61.966 -0.125 RESID 106 (T): CB 69.768 69.768 69.032 0.736 RESID 106 (T): H 8.030 8.030 8.290 -0.260 RESID 107 (Y): N 122.272 122.272 117.388 4.884 RESID 107 (Y): HA 4.506 4.506 4.762 -0.256 RESID 107 (Y): C 175.340 175.340 173.469 1.871 RESID 107 (Y): CA 57.651 57.651 55.268 2.383 RESID 107 (Y): CB 39.115 39.115 38.908 0.207 RESID 107 (Y): H 8.157 8.157 6.996 1.161 RESID 108 (I): N 123.219 123.219 120.761 2.458 RESID 108 (I): HA 3.988 3.988 4.234 -0.246 RESID 108 (I): C 175.857 175.857 173.997 1.860 RESID 108 (I): CA 60.583 60.583 60.702 -0.119 RESID 108 (I): CB 39.016 39.016 40.102 -1.085 RESID 108 (I): H 8.039 8.039 7.412 0.627 RESID 109 (Q): N 124.364 124.364 124.735 -0.371 RESID 109 (Q): HA 4.105 4.105 4.676 -0.571 RESID 109 (Q): C 176.494 176.494 177.036 -0.542 RESID 109 (Q): CA 56.295 56.295 54.423 1.872 RESID 109 (Q): CB 29.114 29.114 32.085 -2.971 RESID 109 (Q): H 8.351 8.351 8.402 -0.051 RESID 110 (G): N 110.412 110.412 109.255 1.157 RESID 110 (G): C 173.945 173.945 173.744 0.201 RESID 110 (G): CA 45.280 45.280 46.001 -0.721 RESID 110 (G): H 8.393 8.393 8.865 -0.472 RESID 111 (E): N 119.844 119.844 125.145 -5.301 RESID 111 (E): HA 4.364 4.364 4.983 -0.619 RESID 111 (E): C 176.835 176.835 174.430 2.405 RESID 111 (E): CA 56.102 56.102 55.530 0.572 RESID 111 (E): CB 31.042 31.042 31.979 -0.937 RESID 111 (E): H 8.048 8.048 8.324 -0.276 RESID 112 (T): N 115.918 115.918 113.709 2.209 RESID 112 (T): HA 4.542 4.542 4.825 -0.283 RESID 112 (T): C 173.604 173.604 172.989 0.615 RESID 112 (T): CA 59.839 59.839 59.516 0.323 RESID 112 (T): CB 68.958 68.958 70.097 -1.139 RESID 112 (T): H 8.316 8.316 7.949 0.367 RESID 113 (P): HA 4.245 4.245 4.574 -0.329 RESID 113 (P): C 178.355 178.355 177.109 1.246 RESID 113 (P): CA 64.445 64.445 65.093 -0.648 RESID 113 (P): CB 31.900 31.900 32.067 -0.167 RESID 114 (E): N 117.729 117.729 117.068 0.661 RESID 114 (E): HA 4.044 4.044 4.221 -0.177 RESID 114 (E): C 178.505 178.505 177.834 0.671 RESID 114 (E): CA 58.862 58.862 56.906 1.956 RESID 114 (E): CB 29.464 29.464 28.102 1.362 RESID 114 (E): H 8.486 8.486 8.674 -0.188 RESID 115 (Q): N 120.000 120.000 120.177 -0.177 RESID 115 (Q): HA 4.073 4.073 4.028 0.045 RESID 115 (Q): C 177.747 177.747 177.529 0.218 RESID 115 (Q): CA 57.373 57.373 58.797 -1.425 RESID 115 (Q): CB 28.959 28.959 28.028 0.931 RESID 115 (Q): H 7.950 7.950 8.153 -0.203 RESID 116 (A): N 123.137 123.137 122.429 0.708 RESID 116 (A): HA 4.054 4.054 4.072 -0.018 RESID 116 (A): C 179.219 179.219 178.769 0.450 RESID 116 (A): CA 54.150 54.150 54.669 -0.519 RESID 116 (A): CB 18.688 18.688 18.129 0.559 RESID 116 (A): H 8.308 8.308 7.922 0.386 RESID 117 (N): N 115.870 115.870 115.873 -0.003 RESID 117 (N): HA 4.493 4.493 4.489 0.004 RESID 117 (N): C 176.252 176.252 176.540 -0.288 RESID 117 (N): CA 54.662 54.662 54.908 -0.246 RESID 117 (N): CB 38.772 38.772 38.452 0.320 RESID 117 (N): H 8.216 8.216 8.055 0.161 RESID 118 (A): N 121.741 121.741 122.116 -0.375 RESID 118 (A): HA 4.086 4.086 4.317 -0.231 RESID 118 (A): C 179.153 179.153 179.279 -0.126 RESID 118 (A): CA 54.154 54.154 54.631 -0.477 RESID 118 (A): CB 18.741 18.741 18.904 -0.163 RESID 118 (A): H 7.852 7.852 8.026 -0.174 RESID 119 (R): N 117.528 117.528 118.600 -1.072 RESID 119 (R): HA 4.014 4.014 4.007 0.007 RESID 119 (R): C 177.593 177.593 177.959 -0.366 RESID 119 (R): CA 58.086 58.086 58.440 -0.354 RESID 119 (R): CB 30.387 30.387 29.617 0.770 RESID 119 (R): H 7.897 7.897 7.596 0.301 RESID 120 (Y): N 119.079 119.079 121.415 -2.336 RESID 120 (Y): HA 4.347 4.347 4.209 0.138 RESID 120 (Y): C 176.549 176.549 176.936 -0.387 RESID 120 (Y): CA 59.157 59.157 60.362 -1.205 RESID 120 (Y): CB 38.425 38.425 38.916 -0.491 RESID 120 (Y): H 7.861 7.861 7.678 0.183 RESID 121 (L): N 120.192 120.192 115.768 4.424 RESID 121 (L): HA 4.036 4.036 3.849 0.187 RESID 121 (L): C 178.076 178.076 176.558 1.518 RESID 121 (L): CA 55.859 55.859 55.531 0.328 RESID 121 (L): CB 42.330 42.330 40.566 1.764 RESID 121 (L): H 7.906 7.906 8.573 -0.667 RESID 122 (K): N 119.592 119.592 119.089 0.503 RESID 122 (K): HA 4.107 4.107 4.112 -0.005 RESID 122 (K): C 177.076 177.076 176.402 0.674 RESID 122 (K): CA 57.162 57.162 55.982 1.180 RESID 122 (K): CB 32.829 32.829 32.856 -0.027 RESID 122 (K): H 7.837 7.837 6.842 0.995 RESID 123 (R): N 120.579 120.579 119.485 1.094 RESID 123 (R): HA 4.205 4.205 4.615 -0.410 RESID 123 (R): C 177.000 177.000 175.299 1.701 RESID 123 (R): CA 56.805 56.805 56.545 0.260 RESID 123 (R): CB 30.714 30.714 31.234 -0.520 RESID 123 (R): H 7.963 7.963 8.253 -0.290 RESID 124 (V): N 119.201 119.201 118.333 0.868 RESID 124 (V): HA 3.972 3.972 4.498 -0.526 RESID 124 (V): C 177.109 177.109 175.669 1.440 RESID 124 (V): CA 62.807 62.807 61.346 1.461 RESID 124 (V): CB 32.573 32.573 31.985 0.589 RESID 124 (V): H 8.021 8.021 7.711 0.310 RESID 125 (G): N 110.920 110.920 112.522 -1.602 RESID 125 (G): C 174.121 174.121 174.195 -0.074 RESID 125 (G): CA 45.477 45.477 46.746 -1.269 RESID 125 (G): H 8.232 8.232 8.117 0.115 RESID 126 (A): N 122.742 122.742 126.105 -3.363 RESID 126 (A): HA 4.200 4.200 4.543 -0.343 RESID 126 (A): C 177.835 177.835 177.065 0.770 RESID 126 (A): CA 52.604 52.604 51.820 0.784 RESID 126 (A): CB 19.365 19.365 19.392 -0.027 RESID 126 (A): H 7.975 7.975 8.528 -0.553 RESID 127 (A): N 121.841 121.841 122.282 -0.441 RESID 127 (A): HA 4.167 4.167 4.500 -0.333 RESID 127 (A): C 177.747 177.747 176.145 1.602 RESID 127 (A): CA 52.630 52.630 51.457 1.173 RESID 127 (A): CB 19.223 19.223 19.317 -0.094 RESID 127 (A): H 8.167 8.167 7.719 0.448 RESID 128 (N): N 116.418 116.418 118.353 -1.935 RESID 128 (N): HA 4.583 4.583 4.524 0.059 RESID 128 (N): C 175.131 175.131 174.662 0.469 RESID 128 (N): CA 53.322 53.322 53.685 -0.363 RESID 128 (N): CB 38.847 38.847 38.049 0.798 RESID 128 (N): H 8.215 8.215 8.137 0.078 RESID 129 (N): N 118.026 118.026 122.864 -4.838 RESID 129 (N): HA 4.567 4.567 4.984 -0.417 RESID 129 (N): C 175.155 175.155 173.498 1.657 RESID 129 (N): CA 53.480 53.480 53.646 -0.166 RESID 129 (N): CB 38.787 38.787 40.702 -1.915 RESID 129 (N): H 8.224 8.224 8.524 -0.300 RESID 130 (Q): N 119.026 119.026 119.980 -0.954 RESID 130 (Q): HA 4.185 4.185 4.650 -0.465 RESID 130 (Q): C 175.568 175.568 173.775 1.793 RESID 130 (Q): CA 56.182 56.182 55.886 0.296 RESID 130 (Q): CB 29.460 29.460 31.302 -1.843 RESID 130 (Q): H 8.218 8.218 8.483 -0.265 RESID 131 (N): N 119.416 119.416 117.879 1.537 RESID 131 (N): HA 4.878 4.878 5.022 -0.144 RESID 131 (N): C 173.421 173.421 172.913 0.508 RESID 131 (N): CA 51.273 51.273 52.076 -0.803 RESID 131 (N): CB 38.907 38.907 39.012 -0.105 RESID 131 (N): H 8.350 8.350 8.546 -0.196 RESID 132 (P): HA 4.307 4.307 4.751 -0.444 RESID 132 (P): C 176.890 176.890 176.462 0.428 RESID 132 (P): CA 63.235 63.235 62.539 0.696 RESID 132 (P): CB 32.138 32.138 33.365 -1.227 RESID 133 (A): N 122.558 122.558 124.336 -1.778 RESID 133 (A): HA 4.202 4.202 4.266 -0.064 RESID 133 (A): C 177.747 177.747 176.954 0.793 RESID 133 (A): CA 52.465 52.465 52.106 0.359 RESID 133 (A): CB 19.155 19.155 19.066 0.089 RESID 133 (A): H 8.187 8.187 7.978 0.209 RESID 134 (A): N 122.193 122.193 122.646 -0.453 RESID 134 (A): HA 4.163 4.163 4.170 -0.007 RESID 134 (A): C 177.953 177.953 176.740 1.213 RESID 134 (A): CA 52.725 52.725 52.546 0.179 RESID 134 (A): CB 19.312 19.312 18.498 0.814 RESID 134 (A): H 8.038 8.038 7.976 0.062 RESID 135 (E): N 118.884 118.884 119.583 -0.699 RESID 135 (E): HA 4.136 4.136 4.390 -0.254 RESID 135 (E): C 176.274 176.274 176.456 -0.182 RESID 135 (E): CA 56.686 56.686 56.073 0.613 RESID 135 (E): CB 30.476 30.476 30.247 0.229 RESID 135 (E): H 8.231 8.231 8.361 -0.130 RESID 136 (D): N 120.916 120.916 120.964 -0.048 RESID 136 (D): HA 4.480 4.480 4.522 -0.042 RESID 136 (D): C 176.615 176.615 176.368 0.247 RESID 136 (D): CA 54.701 54.701 54.403 0.298 RESID 136 (D): CB 41.317 41.317 40.795 0.522 RESID 136 (D): H 8.258 8.258 8.034 0.224 RESID 137 (K): N 121.719 121.719 117.945 3.774 RESID 137 (K): HA 4.210 4.210 3.998 0.212 RESID 137 (K): C 177.483 177.483 175.810 1.673 RESID 137 (K): CA 56.745 56.745 56.560 0.185 RESID 137 (K): CB 32.522 32.522 31.381 1.141 RESID 137 (K): H 8.284 8.284 8.020 0.264 RESID 138 (G): N 108.480 108.480 105.283 3.197 RESID 138 (G): C 174.154 174.154 173.350 0.804 RESID 138 (G): CA 45.663 45.663 44.984 0.679 RESID 138 (G): H 8.377 8.377 8.123 0.254 RESID 139 (A): N 122.732 122.732 125.617 -2.885 RESID 139 (A): HA 4.300 4.300 4.822 -0.522 RESID 139 (A): C 178.164 178.164 177.558 0.606 RESID 139 (A): CA 52.793 52.793 51.655 1.138 RESID 139 (A): CB 19.354 19.354 20.015 -0.660 RESID 139 (A): H 8.006 8.006 8.645 -0.639 RESID 140 (T): N 112.414 112.414 111.751 0.663 RESID 140 (T): HA 4.285 4.285 3.992 0.293 RESID 140 (T): C 174.670 174.670 174.212 0.458 RESID 140 (T): CA 61.672 61.672 65.123 -3.451 RESID 140 (T): CB 69.764 69.764 68.240 1.524 RESID 140 (T): H 8.091 8.091 8.415 -0.324 RESID 141 (T): N 118.127 118.127 115.881 2.246 RESID 141 (T): HA 4.538 4.538 4.576 -0.038 RESID 141 (T): C 172.989 172.989 172.756 0.233 RESID 141 (T): CA 59.935 59.935 59.767 0.168 RESID 141 (T): CB 69.680 69.680 70.129 -0.449 RESID 141 (T): H 8.135 8.135 7.896 0.239 RESID 142 (P): HA 4.305 4.305 4.344 -0.039 RESID 142 (P): C 177.098 177.098 176.931 0.167 RESID 142 (P): CA 63.549 63.549 63.556 -0.007 RESID 142 (P): CB 32.102 32.102 31.802 0.300 RESID 143 (A): N 123.195 123.195 122.286 0.909 RESID 143 (A): HA 4.205 4.205 4.033 0.172 RESID 143 (A): C 178.307 178.307 176.100 2.207 RESID 143 (A): CA 52.886 52.886 53.131 -0.245 RESID 143 (A): CB 19.282 19.282 17.932 1.350 RESID 143 (A): H 8.327 8.327 8.235 0.092 RESID 144 (S): N 114.303 114.303 111.618 2.685 RESID 144 (S): HA 4.324 4.324 4.592 -0.268 RESID 144 (S): C 175.231 175.231 173.398 1.833 RESID 144 (S): CA 58.478 58.478 57.802 0.676 RESID 144 (S): CB 63.893 63.893 63.728 0.165 RESID 144 (S): H 8.192 8.192 8.116 0.076 RESID 145 (K): N 122.586 122.586 122.200 0.386 RESID 145 (K): HA 4.175 4.175 4.319 -0.144 RESID 145 (K): C 177.331 177.331 175.241 2.090 RESID 145 (K): CA 57.218 57.218 57.189 0.029 RESID 145 (K): CB 32.760 32.760 33.429 -0.669 RESID 145 (K): H 8.343 8.343 8.579 -0.236 RESID 146 (E): N 120.369 120.369 120.753 -0.384 RESID 146 (E): HA 4.140 4.140 4.516 -0.376 RESID 146 (E): C 177.356 177.356 175.628 1.728 RESID 146 (E): CA 56.956 56.956 55.869 1.087 RESID 146 (E): CB 29.880 29.880 29.410 0.469 RESID 146 (E): H 8.267 8.267 8.289 -0.022 RESID 147 (E): N 120.931 120.931 122.182 -1.251 RESID 147 (E): HA 4.119 4.119 4.548 -0.429 RESID 147 (E): C 177.176 177.176 175.261 1.915 RESID 147 (E): CA 57.401 57.401 56.441 0.960 RESID 147 (E): CB 30.145 30.145 29.751 0.394 RESID 147 (E): H 8.237 8.237 8.711 -0.474 RESID 148 (A): N 123.637 123.637 125.844 -2.207 RESID 148 (A): HA 4.163 4.163 4.342 -0.179 RESID 148 (A): C 178.562 178.562 176.526 2.036 RESID 148 (A): CA 53.382 53.382 52.349 1.033 RESID 148 (A): CB 18.897 18.897 19.927 -1.030 RESID 148 (A): H 8.167 8.167 8.585 -0.418 RESID 149 (K): N 118.968 118.968 118.459 0.509 RESID 149 (K): HA 4.147 4.147 4.078 0.069 RESID 149 (K): C 177.645 177.645 174.557 3.088 RESID 149 (K): CA 57.162 57.162 57.266 -0.104 RESID 149 (K): CB 32.812 32.812 31.868 0.944 RESID 149 (K): H 8.048 8.048 8.161 -0.113 RESID 150 (K): N 121.244 121.244 118.890 2.354 RESID 150 (K): HA 4.147 4.147 4.756 -0.609 RESID 150 (K): C 177.582 177.582 174.615 2.967 RESID 150 (K): CA 57.401 57.401 56.267 1.133 RESID 150 (K): CB 32.994 32.994 34.157 -1.163 RESID 150 (K): H 8.131 8.131 8.313 -0.182 RESID 151 (S): N 115.843 115.843 117.798 -1.955 RESID 151 (S): HA 4.311 4.311 4.647 -0.336 RESID 151 (S): C 175.417 175.417 173.657 1.760 RESID 151 (S): CA 59.247 59.247 58.358 0.889 RESID 151 (S): CB 63.593 63.593 63.336 0.257 RESID 151 (S): H 8.229 8.229 8.339 -0.110 RESID 152 (E): N 122.338 122.338 121.920 0.418 RESID 152 (E): HA 4.144 4.144 4.707 -0.563 RESID 152 (E): C 177.135 177.135 176.223 0.912 RESID 152 (E): CA 57.430 57.430 55.375 2.055 RESID 152 (E): CB 30.208 30.208 30.320 -0.112 RESID 152 (E): H 8.312 8.312 7.941 0.371 RESID 153 (A): N 123.058 123.058 123.398 -0.340 RESID 153 (A): HA 4.130 4.130 4.127 0.003 RESID 153 (A): C 178.426 178.426 176.135 2.291 RESID 153 (A): CA 53.321 53.321 52.163 1.158 RESID 153 (A): CB 18.996 18.996 18.891 0.105 RESID 153 (A): H 8.092 8.092 8.239 -0.147 RESID 154 (A): N 121.307 121.307 121.605 -0.298 RESID 154 (A): HA 4.150 4.150 4.496 -0.346 RESID 154 (A): C 178.483 178.483 177.825 0.658 RESID 154 (A): CA 53.174 53.174 51.424 1.750 RESID 154 (A): CB 19.013 19.013 20.255 -1.242 RESID 154 (A): H 8.013 8.013 8.138 -0.125 RESID 155 (A): N 121.517 121.517 125.126 -3.609 RESID 155 (A): HA 4.150 4.150 4.104 0.046 RESID 155 (A): C 178.670 178.670 178.025 0.645 RESID 155 (A): CA 53.136 53.136 54.161 -1.025 RESID 155 (A): CB 19.055 19.055 18.996 0.059 RESID 155 (A): H 7.986 7.986 8.600 -0.614 RESID 156 (K): N 118.967 118.967 116.185 2.782 RESID 156 (K): HA 4.123 4.123 4.433 -0.310 RESID 156 (K): C 177.120 177.120 175.257 1.863 RESID 156 (K): CA 57.118 57.118 55.583 1.535 RESID 156 (K): CB 32.901 32.901 31.907 0.994 RESID 156 (K): H 8.054 8.054 7.852 0.202 RESID 157 (N): N 117.758 117.758 121.107 -3.349 RESID 157 (N): HA 4.500 4.500 4.674 -0.174 RESID 157 (N): C 175.326 175.326 174.001 1.325 RESID 157 (N): CA 54.458 54.458 53.263 1.195 RESID 157 (N): CB 38.994 38.994 37.443 1.551 RESID 157 (N): H 8.207 8.207 8.068 0.139 RESID 158 (A): N 123.238 123.238 125.162 -1.924 RESID 158 (A): HA 4.194 4.194 4.545 -0.351 RESID 158 (A): C 178.494 178.494 175.255 3.239 RESID 158 (A): CA 53.028 53.028 52.681 0.347 RESID 158 (A): CB 19.069 19.069 20.860 -1.791 RESID 158 (A): H 8.066 8.066 8.332 -0.266 RESID 159 (G): N 106.816 106.816 110.378 -3.562 RESID 159 (G): C 174.529 174.529 172.458 2.071 RESID 159 (G): CA 45.508 45.508 45.661 -0.153 RESID 159 (G): H 8.262 8.262 7.987 0.275 RESID 160 (K): N 119.667 119.667 119.144 0.523 RESID 160 (K): HA 4.204 4.204 5.196 -0.992 RESID 160 (K): C 176.769 176.769 176.114 0.655 RESID 160 (K): CA 56.333 56.333 56.557 -0.224 RESID 160 (K): CB 33.206 33.206 34.581 -1.375 RESID 160 (K): H 7.972 7.972 8.883 -0.911 RESID 161 (A): N 124.164 124.164 124.199 -0.035 RESID 161 (A): HA 4.204 4.204 4.447 -0.243 RESID 161 (A): C 177.692 177.692 176.633 1.059 RESID 161 (A): CA 52.607 52.607 52.198 0.409 RESID 161 (A): CB 19.264 19.264 18.852 0.411 RESID 161 (A): H 8.220 8.220 8.374 -0.154 RESID 162 (A): N 122.558 122.558 122.552 0.006 RESID 162 (A): HA 4.196 4.196 4.117 0.079 RESID 162 (A): C 178.479 178.479 177.204 1.275 RESID 162 (A): CA 52.814 52.814 52.260 0.554 RESID 162 (A): CB 19.324 19.324 18.559 0.765 RESID 162 (A): H 8.145 8.145 8.251 -0.106 RESID 163 (G): N 107.088 107.088 105.806 1.282 RESID 163 (G): C 174.176 174.176 174.651 -0.475 RESID 163 (G): CA 45.398 45.398 45.734 -0.336 RESID 163 (G): H 8.221 8.221 9.706 -1.485 RESID 164 (K): N 119.914 119.914 118.519 1.395 RESID 164 (K): HA 4.208 4.208 4.069 0.139 RESID 164 (K): C 176.285 176.285 175.702 0.583 RESID 164 (K): CA 56.210 56.210 56.272 -0.062 RESID 164 (K): CB 33.330 33.330 31.593 1.737 RESID 164 (K): H 7.985 7.985 8.384 -0.399 RESID 165 (A): N 124.487 124.487 122.090 2.397 RESID 165 (A): HA 4.207 4.207 4.259 -0.052 RESID 165 (A): C 177.450 177.450 176.836 0.614 RESID 165 (A): CA 52.085 52.085 52.614 -0.529 RESID 165 (A): CB 19.379 19.379 19.605 -0.226 RESID 165 (A): H 8.195 8.195 7.751 0.444 RESID 166 (L): N 122.587 122.587 120.587 2.000 RESID 166 (L): HA 4.490 4.490 4.929 -0.439 RESID 166 (L): C 175.557 175.557 174.980 0.577 RESID 166 (L): CA 52.863 52.863 52.078 0.785 RESID 166 (L): CB 41.637 41.637 42.257 -0.620 RESID 166 (L): H 8.171 8.171 7.917 0.254 RESID 167 (P): HA 4.329 4.329 4.554 -0.225 RESID 167 (P): C 177.120 177.120 176.119 1.001 RESID 167 (P): CA 62.975 62.975 62.837 0.138 RESID 167 (P): CB 32.288 32.288 32.159 0.129 RESID 168 (K): N 121.028 121.028 118.946 2.082 RESID 168 (K): HA 4.232 4.232 4.649 -0.416 RESID 168 (K): C 177.186 177.186 175.654 1.532 RESID 168 (K): CA 56.533 56.533 55.333 1.200 RESID 168 (K): CB 33.177 33.177 34.614 -1.437 RESID 168 (K): H 8.407 8.407 8.076 0.331 RESID 169 (T): N 114.199 114.199 114.195 0.004 RESID 169 (T): HA 4.302 4.302 4.452 -0.150 RESID 169 (T): C 174.626 174.626 174.609 0.017 RESID 169 (T): CA 61.484 61.484 62.578 -1.094 RESID 169 (T): CB 69.446 69.446 69.597 -0.151 RESID 169 (T): H 8.066 8.066 8.228 -0.162 RESID 170 (S): N 117.128 117.128 116.180 0.948 RESID 170 (S): HA 4.670 4.670 4.478 0.192 RESID 170 (S): C 174.275 174.275 175.030 -0.755 RESID 170 (S): CA 58.323 58.323 58.117 0.206 RESID 170 (S): CB 63.519 63.519 63.629 -0.110 RESID 170 (S): H 8.252 8.252 8.343 -0.091 RESID 171 (A): N 125.482 125.482 125.868 -0.386 RESID 171 (A): HA 4.238 4.238 4.359 -0.121 RESID 171 (A): C 177.683 177.683 177.355 0.328 RESID 171 (A): CA 52.580 52.580 52.007 0.573 RESID 171 (A): CB 19.397 19.397 17.758 1.639 RESID 171 (A): H 8.256 8.256 8.293 -0.037 RESID 172 (V): N 118.703 118.703 120.142 -1.439 RESID 172 (V): HA 3.906 3.906 4.039 -0.133 RESID 172 (V): C 176.077 176.077 175.709 0.368 RESID 172 (V): CA 62.194 62.194 62.666 -0.472 RESID 172 (V): CB 32.858 32.858 33.220 -0.362 RESID 172 (V): H 7.944 7.944 7.613 0.331 RESID 173 (K): N 124.438 124.438 126.028 -1.590 RESID 173 (K): C 176.175 176.175 175.762 0.413 RESID 173 (K): CA 57.432 57.432 56.206 1.226 RESID 173 (K): CB 29.838 29.838 32.577 -2.739 RESID 173 (K): H 8.225 8.225 8.300 -0.075 N HA C CA CB H RESID 3 (D): -0.077 ----- 1.155 0.172 0.216 0.646 RESID 4 (E): 1.264 -0.410 1.014 1.119 0.558 0.013 RESID 5 (A): -2.605 0.088 1.112 0.195 0.484 -0.142 RESID 6 (T): -2.807 -0.041 1.276 -0.221 1.111 0.038 RESID 7 (D): -1.110 0.012 0.944 0.781 -0.549 0.000 RESID 8 (A): 1.326 -0.461 2.052 1.479 -0.175 -0.442 RESID 9 (A): -1.916 -0.333 2.751 0.403 -2.038 0.254 RESID 10 (R): -4.404 -0.301 1.304 1.311 -0.240 -0.645 RESID 11 (N): -4.938 -0.120 0.590 0.384 0.238 -0.370 RESID 12 (N): -2.466 -0.191 1.272 1.382 -1.187 -0.049 RESID 13 (D): -0.019 -0.107 0.591 0.683 -0.353 -0.301 RESID 14 (G): 0.799 ----- 1.368 0.715 ----- -0.170 RESID 15 (A): -1.552 -0.119 1.694 2.004 0.622 -0.076 RESID 16 (Y): 1.386 0.322 0.268 -2.347 2.695 0.466 RESID 17 (Y): 2.306 -0.349 -0.858 -1.795 -0.818 -0.267 RESID 18 (L): 4.734 -0.479 -0.617 0.368 0.402 -0.271 RESID 19 (Q): 1.751 0.066 0.595 -0.558 2.329 -0.254 RESID 20 (T): -1.494 -0.330 1.143 -1.085 -0.354 -0.102 RESID 21 (Q): 2.303 -0.323 1.281 0.609 0.546 -0.334 RESID 22 (F): -0.876 0.122 0.050 -1.220 -0.168 -0.002 RESID 23 (T): 0.944 -0.266 0.419 -0.346 -0.630 -0.367 RESID 24 (N): -0.413 -0.245 1.889 1.061 -0.055 0.065 RESID 25 (A): 0.496 0.126 1.221 2.541 -0.638 0.328 RESID 26 (D): -3.190 0.219 1.436 -0.913 -0.210 -0.494 RESID 27 (K): 2.067 0.110 1.085 -0.223 0.220 -0.258 RESID 28 (V): 0.536 -0.215 -0.110 0.470 -0.199 0.532 RESID 29 (N): 0.393 0.163 2.023 0.647 -0.323 0.100 RESID 30 (E): 1.182 0.290 -0.668 -0.088 0.353 0.224 RESID 31 (Y): 4.529 -0.161 0.665 1.724 1.335 0.804 RESID 32 (L): -1.009 -0.351 1.658 0.727 -0.165 0.720 RESID 33 (A): 1.796 -0.119 1.685 1.378 -0.998 -0.256 RESID 34 (Q): -2.250 -0.098 -0.764 -0.844 -0.649 0.093 RESID 35 (H): -3.682 0.264 -2.049 -1.256 -1.181 -0.889 RESID 36 (D): 0.740 -0.191 -1.035 1.324 3.043 -0.268 RESID 37 (G): -3.225 ----- 1.630 0.284 ----- 0.385 RESID 38 (E): 0.150 -0.019 0.606 0.842 0.505 0.032 RESID 39 (I): -0.839 -0.085 0.725 -0.830 0.240 -0.099 RESID 40 (R): -2.723 -0.046 0.639 1.066 -0.488 0.123 RESID 41 (A): -0.446 0.033 1.235 -0.122 0.126 -0.266 RESID 42 (E): -0.356 0.050 1.543 0.848 0.016 -0.234 RESID 43 (A): 1.238 -0.227 -1.698 0.530 -1.000 0.334 RESID 44 (A): -5.316 0.027 -0.780 -0.467 -0.186 -0.312 RESID 45 (A): -2.785 -0.103 0.150 -1.052 0.127 -0.447 RESID 46 (D): 2.705 -0.025 0.056 -0.926 2.563 0.061 RESID 47 (P): ----- -0.143 1.399 -0.134 0.276 ----- RESID 48 (A): 0.386 -0.069 1.436 0.416 -0.188 0.048 RESID 49 (V): 2.625 -0.505 -0.520 0.797 -0.430 0.133 RESID 50 (V): 0.567 -0.226 2.689 0.175 2.008 -0.160 RESID 51 (A): -2.131 0.235 1.465 -0.089 0.279 -0.189 RESID 52 (A): 0.346 0.191 1.529 -0.302 -0.046 -0.399 RESID 53 (K): 3.192 -0.100 -1.034 -1.502 -0.248 1.202 RESID 54 (A): -0.051 0.076 1.370 0.205 -0.550 0.077 RESID 55 (A): -2.119 -0.047 -0.079 0.083 -0.465 -0.312 RESID 56 (L): -0.303 -0.079 -0.405 -0.560 0.720 -1.123 RESID 57 (D): -1.605 -0.131 0.120 -0.137 -0.641 0.337 RESID 58 (A): -2.283 -0.132 0.030 -1.160 -0.245 -0.335 RESID 59 (V): -0.301 0.036 -0.529 -0.364 0.083 -0.132 RESID 60 (E): 1.264 -0.214 0.516 -0.984 -0.013 0.713 RESID 61 (G): 3.986 ----- 1.013 1.166 ----- 0.305 RESID 62 (G): 1.536 ----- -0.816 0.168 ----- 0.474 RESID 63 (S): -1.965 -0.005 1.830 1.099 2.051 -0.291 RESID 64 (H): ----- 0.287 -0.862 -1.891 0.393 ----- RESID 65 (N): -3.610 0.323 -1.097 -2.341 -0.274 -0.075 RESID 66 (Y): -0.401 -0.467 -1.010 1.881 1.294 -0.527 RESID 67 (G): -0.915 ----- 1.297 0.566 ----- 0.726 RESID 68 (E): -0.720 -0.007 0.173 0.031 0.012 0.171 RESID 69 (V): 2.084 -0.012 1.857 -0.288 0.654 -0.280 RESID 70 (K): 2.306 -0.072 -0.066 1.236 0.884 0.260 RESID 71 (A): -0.598 0.024 1.407 0.140 -0.012 0.164 RESID 72 (A): -2.194 0.071 1.977 -0.149 -0.194 -0.225 RESID 73 (Y): 0.532 0.009 -2.109 -0.041 -0.587 -0.986 RESID 74 (E): 0.070 -0.312 0.502 -0.211 -0.631 0.140 RESID 75 (A): -2.613 0.018 0.561 -0.202 -0.256 -0.157 RESID 76 (A): -0.640 0.002 2.051 0.332 -1.544 -0.640 RESID 77 (F): -0.677 -0.311 0.141 0.401 -0.723 0.790 RESID 78 (N): -0.410 0.036 0.389 0.404 0.199 0.094 RESID 79 (N): -3.237 0.106 1.037 -0.136 0.212 -0.310 RESID 80 (A): 1.066 0.196 -0.366 0.217 1.240 -0.210 RESID 81 (F): -0.375 -0.364 -0.179 -0.406 0.519 0.635 RESID 82 (N): -1.686 -0.335 0.090 0.155 -0.213 -0.089 RESID 83 (A): -2.072 0.096 2.230 0.384 -0.386 -0.664 RESID 84 (V): 1.502 -0.039 0.803 0.504 0.780 0.631 RESID 85 (R): 0.143 -0.255 0.301 0.855 -0.013 0.540 RESID 86 (N): -2.904 -0.102 0.646 0.014 -0.554 -0.404 RESID 87 (K): -0.004 0.150 1.035 0.079 -0.517 -0.562 RESID 88 (Y): 0.615 -0.090 0.700 0.933 -0.228 0.343 RESID 89 (V): 2.153 -0.173 0.544 0.997 -0.099 0.337 RESID 90 (Q): -1.641 -0.038 0.582 -0.717 -0.447 -0.727 RESID 91 (R): 0.275 -0.100 0.147 -0.183 0.032 -0.080 RESID 92 (F): 0.809 -0.572 0.072 1.876 0.139 0.215 RESID 93 (Q): -2.671 -0.002 -0.284 -1.242 -0.393 -0.623 RESID 94 (A): 0.151 -0.031 0.734 -0.682 0.073 -0.650 RESID 95 (T): -1.740 -0.398 1.079 0.850 -0.322 -0.510 RESID 96 (Y): 1.597 -0.290 0.630 0.341 -1.830 0.025 RESID 97 (N): 0.233 -0.052 -0.452 -1.381 -0.142 -0.185 RESID 98 (N): 2.731 0.190 0.655 -0.556 0.309 0.298 RESID 99 (A): -0.813 -0.128 1.731 -0.343 1.412 -0.344 RESID 100 (T): -5.969 -0.154 2.269 0.315 -0.451 0.112 RESID 101 (E): -2.448 0.091 -0.247 -0.289 1.113 -0.537 RESID 102 (Q): -5.266 0.048 -0.510 -1.391 1.032 -0.412 RESID 103 (E): 4.161 -0.060 0.594 0.233 1.484 -0.229 RESID 104 (G): 0.051 ----- 1.569 0.640 ----- 0.875 RESID 105 (K): -1.331 -0.153 2.164 1.127 -1.154 0.661 RESID 106 (T): 5.470 -0.323 0.258 -0.125 0.736 -0.260 RESID 107 (Y): 4.884 -0.256 1.871 2.383 0.207 1.161 RESID 108 (I): 2.458 -0.246 1.860 -0.119 -1.085 0.627 RESID 109 (Q): -0.371 -0.571 -0.542 1.872 -2.971 -0.051 RESID 110 (G): 1.157 ----- 0.201 -0.721 ----- -0.472 RESID 111 (E): -5.301 -0.619 2.405 0.572 -0.937 -0.276 RESID 112 (T): 2.209 -0.283 0.615 0.323 -1.139 0.367 RESID 113 (P): ----- -0.329 1.246 -0.648 -0.167 ----- RESID 114 (E): 0.661 -0.177 0.671 1.956 1.362 -0.188 RESID 115 (Q): -0.177 0.045 0.218 -1.425 0.931 -0.203 RESID 116 (A): 0.708 -0.018 0.450 -0.519 0.559 0.386 RESID 117 (N): -0.003 0.004 -0.288 -0.246 0.320 0.161 RESID 118 (A): -0.375 -0.231 -0.126 -0.477 -0.163 -0.174 RESID 119 (R): -1.072 0.007 -0.366 -0.354 0.770 0.301 RESID 120 (Y): -2.336 0.138 -0.387 -1.205 -0.491 0.183 RESID 121 (L): 4.424 0.187 1.518 0.328 1.764 -0.667 RESID 122 (K): 0.503 -0.005 0.674 1.180 -0.027 0.995 RESID 123 (R): 1.094 -0.410 1.701 0.260 -0.520 -0.290 RESID 124 (V): 0.868 -0.526 1.440 1.461 0.589 0.310 RESID 125 (G): -1.602 ----- -0.074 -1.269 ----- 0.115 RESID 126 (A): -3.363 -0.343 0.770 0.784 -0.027 -0.553 RESID 127 (A): -0.441 -0.333 1.602 1.173 -0.094 0.448 RESID 128 (N): -1.935 0.059 0.469 -0.363 0.798 0.078 RESID 129 (N): -4.838 -0.417 1.657 -0.166 -1.915 -0.300 RESID 130 (Q): -0.954 -0.465 1.793 0.296 -1.843 -0.265 RESID 131 (N): 1.537 -0.144 0.508 -0.803 -0.105 -0.196 RESID 132 (P): ----- -0.444 0.428 0.696 -1.227 ----- RESID 133 (A): -1.778 -0.064 0.793 0.359 0.089 0.209 RESID 134 (A): -0.453 -0.007 1.213 0.179 0.814 0.062 RESID 135 (E): -0.699 -0.254 -0.182 0.613 0.229 -0.130 RESID 136 (D): -0.048 -0.042 0.247 0.298 0.522 0.224 RESID 137 (K): 3.774 0.212 1.673 0.185 1.141 0.264 RESID 138 (G): 3.197 ----- 0.804 0.679 ----- 0.254 RESID 139 (A): -2.885 -0.522 0.606 1.138 -0.660 -0.639 RESID 140 (T): 0.663 0.293 0.458 -3.451 1.524 -0.324 RESID 141 (T): 2.246 -0.038 0.233 0.168 -0.449 0.239 RESID 142 (P): ----- -0.039 0.167 -0.007 0.300 ----- RESID 143 (A): 0.909 0.172 2.207 -0.245 1.350 0.092 RESID 144 (S): 2.685 -0.268 1.833 0.676 0.165 0.076 RESID 145 (K): 0.386 -0.144 2.090 0.029 -0.669 -0.236 RESID 146 (E): -0.384 -0.376 1.728 1.087 0.469 -0.022 RESID 147 (E): -1.251 -0.429 1.915 0.960 0.394 -0.474 RESID 148 (A): -2.207 -0.179 2.036 1.033 -1.030 -0.418 RESID 149 (K): 0.509 0.069 3.088 -0.104 0.944 -0.113 RESID 150 (K): 2.354 -0.609 2.967 1.133 -1.163 -0.182 RESID 151 (S): -1.955 -0.336 1.760 0.889 0.257 -0.110 RESID 152 (E): 0.418 -0.563 0.912 2.055 -0.112 0.371 RESID 153 (A): -0.340 0.003 2.291 1.158 0.105 -0.147 RESID 154 (A): -0.298 -0.346 0.658 1.750 -1.242 -0.125 RESID 155 (A): -3.609 0.046 0.645 -1.025 0.059 -0.614 RESID 156 (K): 2.782 -0.310 1.863 1.535 0.994 0.202 RESID 157 (N): -3.349 -0.174 1.325 1.195 1.551 0.139 RESID 158 (A): -1.924 -0.351 3.239 0.347 -1.791 -0.266 RESID 159 (G): -3.562 ----- 2.071 -0.153 ----- 0.275 RESID 160 (K): 0.523 -0.992 0.655 -0.224 -1.375 -0.911 RESID 161 (A): -0.035 -0.243 1.059 0.409 0.411 -0.154 RESID 162 (A): 0.006 0.079 1.275 0.554 0.765 -0.106 RESID 163 (G): 1.282 ----- -0.475 -0.336 ----- -1.485 RESID 164 (K): 1.395 0.139 0.583 -0.062 1.737 -0.399 RESID 165 (A): 2.397 -0.052 0.614 -0.529 -0.226 0.444 RESID 166 (L): 2.000 -0.439 0.577 0.785 -0.620 0.254 RESID 167 (P): ----- -0.225 1.001 0.138 0.129 ----- RESID 168 (K): 2.082 -0.416 1.532 1.200 -1.437 0.331 RESID 169 (T): 0.004 -0.150 0.017 -1.094 -0.151 -0.162 RESID 170 (S): 0.948 0.192 -0.755 0.206 -0.110 -0.091 RESID 171 (A): -0.386 -0.121 0.328 0.573 1.639 -0.037 RESID 172 (V): -1.439 -0.133 0.368 -0.472 -0.362 0.331 RESID 173 (K): -1.590 ----- 0.413 1.226 -2.739 -0.075 DATA CS_STAT_INFO N RMS: 2.192 ppm Count: 165 Average Difference: 0.204 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 180 Average Difference: 0.116 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.268 ppm Count: 172 Average Difference: -0.734 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 172 Average Difference: -0.179 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 161 Average Difference: -0.032 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 165 Average Difference: 0.039 +/- 0.425 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.368 -1.753 RESID 2 (A): CA 51.931 51.931 52.500 -0.569 RESID 2 (A): CB 19.336 19.336 20.531 -1.195 RESID 3 (D): N 119.221 119.221 121.030 -1.809 RESID 3 (D): C 176.000 176.000 174.786 1.214 RESID 3 (D): CA 54.671 54.671 54.729 -0.058 RESID 3 (D): CB 41.168 41.168 41.316 -0.148 RESID 3 (D): H 8.604 8.604 8.512 0.092 RESID 4 (E): N 120.721 120.721 120.178 0.543 RESID 4 (E): HA 4.141 4.141 4.606 -0.465 RESID 4 (E): C 176.725 176.725 174.443 2.282 RESID 4 (E): CA 57.192 57.192 56.983 0.209 RESID 4 (E): CB 30.124 30.124 31.137 -1.013 RESID 4 (E): H 8.524 8.524 8.140 0.384 RESID 5 (A): N 123.768 123.768 126.529 -2.761 RESID 5 (A): HA 4.244 4.244 4.587 -0.343 RESID 5 (A): C 178.450 178.450 175.757 2.693 RESID 5 (A): CA 52.881 52.881 51.802 1.079 RESID 5 (A): CB 19.174 19.174 20.811 -1.637 RESID 5 (A): H 8.381 8.381 8.286 0.095 RESID 6 (T): N 112.206 112.206 115.581 -3.375 RESID 6 (T): HA 4.186 4.186 4.572 -0.386 RESID 6 (T): C 174.868 174.868 173.813 1.055 RESID 6 (T): CA 62.343 62.343 62.203 0.140 RESID 6 (T): CB 69.818 69.818 69.816 0.002 RESID 6 (T): H 7.993 7.993 7.993 -0.000 RESID 7 (D): N 121.490 121.490 125.145 -3.655 RESID 7 (D): HA 4.480 4.480 4.759 -0.279 RESID 7 (D): C 176.571 176.571 177.055 -0.484 RESID 7 (D): CA 54.839 54.839 53.985 0.854 RESID 7 (D): CB 41.138 41.138 40.731 0.407 RESID 7 (D): H 8.213 8.213 8.502 -0.289 RESID 8 (A): N 123.333 123.333 121.128 2.205 RESID 8 (A): HA 4.162 4.162 4.126 0.036 RESID 8 (A): C 178.131 178.131 177.135 0.996 RESID 8 (A): CA 53.132 53.132 52.452 0.680 RESID 8 (A): CB 19.049 19.049 18.146 0.903 RESID 8 (A): H 8.070 8.070 8.101 -0.031 RESID 9 (A): N 120.874 120.874 121.301 -0.427 RESID 9 (A): HA 4.155 4.155 4.398 -0.243 RESID 9 (A): C 178.241 178.241 177.359 0.882 RESID 9 (A): CA 52.936 52.936 51.974 0.962 RESID 9 (A): CB 18.970 18.970 19.661 -0.691 RESID 9 (A): H 8.037 8.037 7.753 0.284 RESID 10 (R): N 118.211 118.211 122.334 -4.123 RESID 10 (R): HA 4.175 4.175 4.534 -0.359 RESID 10 (R): C 176.395 176.395 175.222 1.173 RESID 10 (R): CA 56.349 56.349 55.204 1.145 RESID 10 (R): CB 30.709 30.709 29.963 0.746 RESID 10 (R): H 7.934 7.934 8.519 -0.585 RESID 11 (N): N 118.115 118.115 118.943 -0.828 RESID 11 (N): HA 4.590 4.590 4.646 -0.056 RESID 11 (N): C 175.253 175.253 176.555 -1.302 RESID 11 (N): CA 53.648 53.648 52.905 0.743 RESID 11 (N): CB 38.964 38.964 39.260 -0.296 RESID 11 (N): H 8.199 8.199 8.023 0.176 RESID 12 (N): N 118.415 118.415 116.584 1.831 RESID 12 (N): HA 4.585 4.585 4.589 -0.004 RESID 12 (N): C 175.165 175.165 174.707 0.458 RESID 12 (N): CA 53.604 53.604 53.359 0.245 RESID 12 (N): CB 38.813 38.813 37.706 1.107 RESID 12 (N): H 8.303 8.303 8.639 -0.336 RESID 13 (D): N 119.625 119.625 120.687 -1.062 RESID 13 (D): HA 4.481 4.481 4.495 -0.014 RESID 13 (D): C 177.044 177.044 176.945 0.099 RESID 13 (D): CA 54.761 54.761 54.779 -0.018 RESID 13 (D): CB 41.221 41.221 41.449 -0.228 RESID 13 (D): H 8.192 8.192 7.956 0.236 RESID 14 (G): N 108.182 108.182 106.082 2.100 RESID 14 (G): C 174.461 174.461 173.118 1.343 RESID 14 (G): CA 45.614 45.614 44.910 0.703 RESID 14 (G): H 8.268 8.268 8.313 -0.045 RESID 15 (A): N 122.474 122.474 125.223 -2.749 RESID 15 (A): HA 4.128 4.128 4.550 -0.422 RESID 15 (A): C 177.988 177.988 177.149 0.839 RESID 15 (A): CA 52.704 52.704 51.016 1.688 RESID 15 (A): CB 19.039 19.039 18.771 0.268 RESID 15 (A): H 7.961 7.961 8.288 -0.327 RESID 16 (Y): N 118.223 118.223 122.124 -3.901 RESID 16 (Y): HA 4.315 4.315 4.217 0.098 RESID 16 (Y): C 176.132 176.132 174.956 1.176 RESID 16 (Y): CA 58.709 58.709 58.037 0.672 RESID 16 (Y): CB 38.657 38.657 35.869 2.788 RESID 16 (Y): H 7.961 7.961 8.652 -0.691 RESID 17 (Y): N 119.362 119.362 114.132 5.230 RESID 17 (Y): HA 4.322 4.322 4.296 0.026 RESID 17 (Y): C 175.747 175.747 175.907 -0.160 RESID 17 (Y): CA 58.323 58.323 59.632 -1.309 RESID 17 (Y): CB 38.615 38.615 36.690 1.925 RESID 17 (Y): H 7.750 7.750 8.260 -0.510 RESID 18 (L): N 121.587 121.587 118.182 3.405 RESID 18 (L): HA 4.121 4.121 4.284 -0.163 RESID 18 (L): C 177.395 177.395 177.825 -0.430 RESID 18 (L): CA 55.495 55.495 56.283 -0.789 RESID 18 (L): CB 42.395 42.395 42.574 -0.179 RESID 18 (L): H 7.776 7.776 8.041 -0.265 RESID 19 (Q): N 119.410 119.410 114.298 5.112 RESID 19 (Q): HA 4.178 4.178 4.056 0.122 RESID 19 (Q): C 176.571 176.571 175.557 1.014 RESID 19 (Q): CA 56.686 56.686 57.260 -0.574 RESID 19 (Q): CB 29.259 29.259 27.676 1.583 RESID 19 (Q): H 8.078 8.078 8.508 -0.430 RESID 20 (T): N 112.828 112.828 111.752 1.076 RESID 20 (T): HA 4.152 4.152 4.458 -0.306 RESID 20 (T): C 174.703 174.703 174.404 0.299 RESID 20 (T): CA 62.225 62.225 63.102 -0.877 RESID 20 (T): CB 69.588 69.588 69.943 -0.355 RESID 20 (T): H 7.897 7.897 7.862 0.035 RESID 21 (Q): N 120.484 120.484 118.390 2.094 RESID 21 (Q): HA 4.145 4.145 4.320 -0.175 RESID 21 (Q): C 175.747 175.747 174.780 0.967 RESID 21 (Q): CA 56.269 56.269 55.429 0.840 RESID 21 (Q): CB 28.945 28.945 28.009 0.936 RESID 21 (Q): H 8.112 8.112 7.960 0.152 RESID 22 (F): N 119.271 119.271 123.284 -4.013 RESID 22 (F): HA 4.661 4.661 4.440 0.221 RESID 22 (F): C 176.274 176.274 175.905 0.369 RESID 22 (F): CA 57.622 57.622 59.571 -1.949 RESID 22 (F): CB 39.955 39.955 39.413 0.542 RESID 22 (F): H 8.001 8.001 7.613 0.388 RESID 23 (T): N 114.028 114.028 114.683 -0.655 RESID 23 (T): HA 4.184 4.184 4.729 -0.545 RESID 23 (T): C 174.659 174.659 173.021 1.638 RESID 23 (T): CA 62.125 62.125 62.233 -0.108 RESID 23 (T): CB 69.587 69.587 69.131 0.456 RESID 23 (T): H 8.236 8.236 8.488 -0.252 RESID 24 (N): N 119.156 119.156 121.845 -2.689 RESID 24 (N): HA 4.595 4.595 4.939 -0.344 RESID 24 (N): C 175.769 175.769 174.058 1.711 RESID 24 (N): CA 53.826 53.826 53.277 0.549 RESID 24 (N): CB 38.564 38.564 40.050 -1.486 RESID 24 (N): H 8.284 8.284 8.116 0.168 RESID 25 (A): N 122.503 122.503 126.082 -3.579 RESID 25 (A): HA 3.974 3.974 4.467 -0.493 RESID 25 (A): C 178.549 178.549 177.587 0.962 RESID 25 (A): CA 54.516 54.516 52.652 1.864 RESID 25 (A): CB 18.887 18.887 20.447 -1.560 RESID 25 (A): H 8.131 8.131 8.372 -0.241 RESID 26 (D): N 116.807 116.807 119.527 -2.720 RESID 26 (D): HA 4.348 4.348 4.247 0.101 RESID 26 (D): C 178.736 178.736 177.091 1.645 RESID 26 (D): CA 56.785 56.785 56.991 -0.206 RESID 26 (D): CB 40.350 40.350 40.609 -0.259 RESID 26 (D): H 8.246 8.246 8.725 -0.479 RESID 27 (K): N 119.106 119.106 116.340 2.766 RESID 27 (K): HA 4.065 4.065 4.344 -0.279 RESID 27 (K): C 179.450 179.450 177.482 1.968 RESID 27 (K): CA 58.443 58.443 58.470 -0.027 RESID 27 (K): CB 32.115 32.115 31.802 0.313 RESID 27 (K): H 7.906 7.906 8.439 -0.533 RESID 28 (V): N 120.261 120.261 120.059 0.202 RESID 28 (V): HA 2.804 2.804 3.911 -1.107 RESID 28 (V): C 177.285 177.285 177.441 -0.156 RESID 28 (V): CA 65.637 65.637 65.384 0.253 RESID 28 (V): CB 31.040 31.040 31.847 -0.807 RESID 28 (V): H 7.838 7.838 7.453 0.385 RESID 29 (N): N 117.992 117.992 118.557 -0.565 RESID 29 (N): HA 4.314 4.314 4.333 -0.019 RESID 29 (N): C 178.845 178.845 177.519 1.326 RESID 29 (N): CA 56.448 56.448 56.725 -0.277 RESID 29 (N): CB 37.787 37.787 38.577 -0.790 RESID 29 (N): H 8.139 8.139 8.268 -0.129 RESID 30 (E): N 121.014 121.014 120.427 0.587 RESID 30 (E): HA 4.055 4.055 3.886 0.169 RESID 30 (E): C 178.175 178.175 178.792 -0.617 RESID 30 (E): CA 59.604 59.604 59.547 0.056 RESID 30 (E): CB 29.761 29.761 29.540 0.221 RESID 30 (E): H 7.910 7.910 8.097 -0.187 RESID 31 (Y): N 121.437 121.437 119.977 1.460 RESID 31 (Y): HA 4.245 4.245 3.952 0.293 RESID 31 (Y): C 178.867 178.867 177.596 1.271 RESID 31 (Y): CA 61.653 61.653 61.061 0.592 RESID 31 (Y): CB 38.812 38.812 38.315 0.497 RESID 31 (Y): H 7.610 7.610 7.719 -0.109 RESID 32 (L): N 118.315 118.315 119.561 -1.246 RESID 32 (L): HA 3.659 3.659 4.150 -0.491 RESID 32 (L): C 180.153 180.153 179.463 0.690 RESID 32 (L): CA 57.725 57.725 57.735 -0.010 RESID 32 (L): CB 41.548 41.548 41.833 -0.285 RESID 32 (L): H 8.579 8.579 8.451 0.128 RESID 33 (A): N 121.314 121.314 119.850 1.464 RESID 33 (A): HA 4.114 4.114 4.054 0.060 RESID 33 (A): C 181.548 181.548 180.320 1.228 RESID 33 (A): CA 55.039 55.039 54.486 0.553 RESID 33 (A): CB 17.734 17.734 18.235 -0.501 RESID 33 (A): H 7.953 7.953 7.959 -0.006 RESID 34 (Q): N 117.231 117.231 119.628 -2.397 RESID 34 (Q): HA 3.901 3.901 3.986 -0.085 RESID 34 (Q): C 177.615 177.615 177.752 -0.137 RESID 34 (Q): CA 57.749 57.749 58.573 -0.824 RESID 34 (Q): CB 28.378 28.378 28.761 -0.383 RESID 34 (Q): H 8.070 8.070 7.786 0.284 RESID 35 (H): N 111.918 111.918 110.837 1.081 RESID 35 (H): HA 4.732 4.732 4.735 -0.003 RESID 35 (H): C 173.934 173.934 175.584 -1.650 RESID 35 (H): CA 55.347 55.347 53.958 1.389 RESID 35 (H): CB 28.086 28.086 29.822 -1.736 RESID 35 (H): H 7.256 7.256 7.886 -0.630 RESID 36 (D): N 121.473 121.473 122.513 -1.040 RESID 36 (D): HA 4.121 4.121 4.387 -0.266 RESID 36 (D): C 177.164 177.164 177.949 -0.785 RESID 36 (D): CA 59.222 59.222 58.173 1.049 RESID 36 (D): CB 43.886 43.886 40.877 3.009 RESID 36 (D): H 7.094 7.094 7.920 -0.826 RESID 37 (G): N 103.875 103.875 106.682 -2.807 RESID 37 (G): C 177.395 177.395 175.861 1.534 RESID 37 (G): CA 47.485 47.485 46.748 0.737 RESID 37 (G): H 8.736 8.736 8.722 0.014 RESID 38 (E): N 122.558 122.558 122.401 0.157 RESID 38 (E): HA 4.074 4.074 4.043 0.031 RESID 38 (E): C 179.417 179.417 178.422 0.995 RESID 38 (E): CA 59.354 59.354 58.786 0.568 RESID 38 (E): CB 29.799 29.799 29.687 0.112 RESID 38 (E): H 7.783 7.783 7.662 0.121 RESID 39 (I): N 121.413 121.413 120.248 1.165 RESID 39 (I): HA 3.246 3.246 3.107 0.139 RESID 39 (I): C 178.417 178.417 177.181 1.236 RESID 39 (I): CA 65.046 65.046 65.667 -0.621 RESID 39 (I): CB 37.715 37.715 37.325 0.390 RESID 39 (I): H 8.047 8.047 7.896 0.151 RESID 40 (R): N 117.064 117.064 119.067 -2.003 RESID 40 (R): HA 3.969 3.969 3.708 0.261 RESID 40 (R): C 179.021 179.021 178.470 0.551 RESID 40 (R): CA 60.849 60.849 59.217 1.632 RESID 40 (R): CB 29.979 29.979 29.596 0.383 RESID 40 (R): H 8.510 8.510 8.086 0.424 RESID 41 (A): N 120.884 120.884 122.956 -2.072 RESID 41 (A): HA 4.117 4.117 4.046 0.071 RESID 41 (A): C 180.823 180.823 179.598 1.225 RESID 41 (A): CA 55.068 55.068 54.914 0.154 RESID 41 (A): CB 18.045 18.045 17.991 0.054 RESID 41 (A): H 7.915 7.915 7.967 -0.052 RESID 42 (E): N 118.623 118.623 119.114 -0.491 RESID 42 (E): HA 4.024 4.024 3.966 0.058 RESID 42 (E): C 180.285 180.285 178.487 1.798 RESID 42 (E): CA 59.843 59.843 58.655 1.188 RESID 42 (E): CB 29.767 29.767 29.331 0.436 RESID 42 (E): H 7.933 7.933 7.947 -0.014 RESID 43 (A): N 122.509 122.509 120.329 2.180 RESID 43 (A): HA 3.763 3.763 3.928 -0.165 RESID 43 (A): C 178.357 178.357 179.774 -1.417 RESID 43 (A): CA 55.406 55.406 54.775 0.631 RESID 43 (A): CB 17.269 17.269 18.338 -1.069 RESID 43 (A): H 8.434 8.434 8.012 0.422 RESID 44 (A): N 114.523 114.523 119.491 -4.968 RESID 44 (A): HA 4.188 4.188 4.172 0.016 RESID 44 (A): C 177.416 177.416 177.968 -0.552 RESID 44 (A): CA 53.799 53.799 53.972 -0.173 RESID 44 (A): CB 18.670 18.670 18.839 -0.169 RESID 44 (A): H 7.932 7.932 7.701 0.231 RESID 45 (A): N 115.713 115.713 118.819 -3.106 RESID 45 (A): HA 4.235 4.235 4.430 -0.195 RESID 45 (A): C 177.641 177.641 177.267 0.374 RESID 45 (A): CA 51.118 51.118 51.685 -0.567 RESID 45 (A): CB 19.204 19.204 19.025 0.179 RESID 45 (A): H 7.090 7.090 7.448 -0.358 RESID 46 (D): N 123.519 123.519 121.320 2.199 RESID 46 (D): HA 4.644 4.644 4.692 -0.048 RESID 46 (D): C 175.984 175.984 176.165 -0.181 RESID 46 (D): CA 52.811 52.811 53.104 -0.293 RESID 46 (D): CB 43.436 43.436 41.987 1.449 RESID 46 (D): H 7.418 7.418 7.385 0.033 RESID 47 (P): HA 4.119 4.119 4.210 -0.091 RESID 47 (P): C 179.417 179.417 178.146 1.271 RESID 47 (P): CA 65.717 65.717 65.368 0.349 RESID 47 (P): CB 32.289 32.289 31.884 0.405 RESID 48 (A): N 119.935 119.935 120.612 -0.677 RESID 48 (A): HA 4.208 4.208 4.103 0.105 RESID 48 (A): C 181.410 181.410 179.799 1.611 RESID 48 (A): CA 55.188 55.188 55.367 -0.179 RESID 48 (A): CB 18.165 18.165 18.232 -0.067 RESID 48 (A): H 8.562 8.562 8.634 -0.072 RESID 49 (V): N 121.702 121.702 118.646 3.056 RESID 49 (V): HA 3.459 3.459 3.916 -0.457 RESID 49 (V): C 177.604 177.604 178.468 -0.864 RESID 49 (V): CA 66.655 66.655 66.074 0.581 RESID 49 (V): CB 31.400 31.400 31.639 -0.239 RESID 49 (V): H 7.719 7.719 7.552 0.167 RESID 50 (V): N 120.070 120.070 119.127 0.943 RESID 50 (V): HA 3.598 3.598 3.831 -0.233 RESID 50 (V): C 180.131 180.131 177.531 2.600 RESID 50 (V): CA 66.686 66.686 66.459 0.227 RESID 50 (V): CB 32.437 32.437 30.411 2.026 RESID 50 (V): H 8.386 8.386 8.272 0.114 RESID 51 (A): N 120.237 120.237 122.320 -2.083 RESID 51 (A): HA 4.183 4.183 4.013 0.170 RESID 51 (A): C 180.713 180.713 179.329 1.384 RESID 51 (A): CA 55.171 55.171 55.228 -0.057 RESID 51 (A): CB 18.139 18.139 17.964 0.175 RESID 51 (A): H 7.875 7.875 8.105 -0.230 RESID 52 (A): N 121.575 121.575 121.313 0.262 RESID 52 (A): HA 4.192 4.192 4.072 0.120 RESID 52 (A): C 181.021 181.021 179.674 1.347 RESID 52 (A): CA 54.992 54.992 55.383 -0.391 RESID 52 (A): CB 18.272 18.272 18.263 0.009 RESID 52 (A): H 7.869 7.869 8.346 -0.477 RESID 53 (K): N 122.648 122.648 119.614 3.034 RESID 53 (K): HA 3.598 3.598 3.837 -0.239 RESID 53 (K): C 177.472 177.472 178.587 -1.115 RESID 53 (K): CA 57.958 57.958 58.644 -0.686 RESID 53 (K): CB 32.140 32.140 32.208 -0.068 RESID 53 (K): H 9.412 9.412 8.166 1.246 RESID 54 (A): N 120.764 120.764 120.954 -0.190 RESID 54 (A): HA 4.112 4.112 4.103 0.009 RESID 54 (A): C 181.109 181.109 179.071 2.038 RESID 54 (A): CA 55.138 55.138 54.760 0.378 RESID 54 (A): CB 17.587 17.587 18.216 -0.629 RESID 54 (A): H 7.955 7.955 8.083 -0.128 RESID 55 (A): N 118.857 118.857 120.176 -1.319 RESID 55 (A): HA 4.028 4.028 4.136 -0.108 RESID 55 (A): C 179.977 179.977 180.035 -0.058 RESID 55 (A): CA 54.770 54.770 54.326 0.444 RESID 55 (A): CB 17.872 17.872 18.736 -0.864 RESID 55 (A): H 7.454 7.454 7.732 -0.278 RESID 56 (L): N 119.374 119.374 120.820 -1.446 RESID 56 (L): HA 3.925 3.925 3.947 -0.022 RESID 56 (L): C 178.560 178.560 179.085 -0.525 RESID 56 (L): CA 57.096 57.096 57.904 -0.808 RESID 56 (L): CB 42.435 42.435 41.799 0.636 RESID 56 (L): H 7.444 7.444 8.313 -0.869 RESID 57 (D): N 117.939 117.939 118.966 -1.027 RESID 57 (D): HA 4.269 4.269 4.459 -0.190 RESID 57 (D): C 177.197 177.197 176.449 0.748 RESID 57 (D): CA 56.512 56.512 56.456 0.056 RESID 57 (D): CB 40.248 40.248 40.724 -0.476 RESID 57 (D): H 8.571 8.571 8.231 0.340 RESID 58 (A): N 118.195 118.195 120.124 -1.929 RESID 58 (A): HA 4.289 4.289 4.402 -0.113 RESID 58 (A): C 177.791 177.791 177.288 0.503 RESID 58 (A): CA 52.388 52.388 52.681 -0.293 RESID 58 (A): CB 19.512 19.512 21.130 -1.618 RESID 58 (A): H 7.130 7.130 7.693 -0.563 RESID 59 (V): N 116.828 116.828 117.775 -0.947 RESID 59 (V): HA 4.257 4.257 4.340 -0.083 RESID 59 (V): C 175.121 175.121 174.721 0.400 RESID 59 (V): CA 61.509 61.509 62.024 -0.515 RESID 59 (V): CB 33.248 33.248 33.946 -0.698 RESID 59 (V): H 7.439 7.439 7.611 -0.172 RESID 60 (E): N 123.427 123.427 120.270 3.157 RESID 60 (E): HA 4.213 4.213 4.059 0.154 RESID 60 (E): C 178.076 178.076 177.356 0.720 RESID 60 (E): CA 56.537 56.537 56.402 0.135 RESID 60 (E): CB 30.744 30.744 30.756 -0.012 RESID 60 (E): H 8.357 8.357 8.132 0.225 RESID 61 (G): N 110.054 110.054 105.522 4.532 RESID 61 (G): C 175.055 175.055 173.898 1.157 RESID 61 (G): CA 46.225 46.225 45.440 0.785 RESID 61 (G): H 8.602 8.602 7.825 0.777 RESID 62 (G): N 108.000 108.000 106.383 1.617 RESID 62 (G): C 174.824 174.824 175.402 -0.578 RESID 62 (G): CA 45.087 45.087 44.753 0.334 RESID 62 (G): H 7.848 7.848 7.080 0.768 RESID 63 (S): N 114.523 114.523 118.247 -3.724 RESID 63 (S): HA 4.418 4.418 4.362 0.056 RESID 63 (S): C 176.780 176.780 174.649 2.131 RESID 63 (S): CA 58.663 58.663 59.016 -0.353 RESID 63 (S): CB 64.310 64.310 62.078 2.232 RESID 63 (S): H 7.806 7.806 7.946 -0.140 RESID 64 (H): HA 4.446 4.446 4.132 0.314 RESID 64 (H): C 175.604 175.604 175.671 -0.067 RESID 64 (H): CA 58.333 58.333 60.084 -1.752 RESID 64 (H): CB 28.833 28.833 28.366 0.468 RESID 65 (N): N 114.784 114.784 119.287 -4.503 RESID 65 (N): HA 4.789 4.789 4.438 0.351 RESID 65 (N): C 175.329 175.329 176.506 -1.177 RESID 65 (N): CA 53.019 53.019 54.973 -1.954 RESID 65 (N): CB 38.141 38.141 38.504 -0.363 RESID 65 (N): H 8.389 8.389 8.479 -0.090 RESID 66 (Y): N 120.287 120.287 121.352 -1.065 RESID 66 (Y): HA 3.748 3.748 4.350 -0.602 RESID 66 (Y): C 176.527 176.527 177.785 -1.258 RESID 66 (Y): CA 62.672 62.672 60.143 2.529 RESID 66 (Y): CB 38.904 38.904 37.544 1.360 RESID 66 (Y): H 7.662 7.662 8.102 -0.440 RESID 67 (G): N 103.685 103.685 104.409 -0.724 RESID 67 (G): C 177.252 177.252 175.886 1.366 RESID 67 (G): CA 47.363 47.363 46.778 0.585 RESID 67 (G): H 8.668 8.668 7.935 0.733 RESID 68 (E): N 121.489 121.489 122.362 -0.873 RESID 68 (E): HA 4.047 4.047 4.076 -0.029 RESID 68 (E): C 179.516 179.516 178.842 0.674 RESID 68 (E): CA 59.342 59.342 59.169 0.173 RESID 68 (E): CB 29.630 29.630 29.545 0.085 RESID 68 (E): H 7.883 7.883 7.586 0.297 RESID 69 (V): N 119.841 119.841 120.926 -1.085 RESID 69 (V): HA 3.759 3.759 3.685 0.074 RESID 69 (V): C 179.768 179.768 177.604 2.164 RESID 69 (V): CA 65.695 65.695 66.284 -0.589 RESID 69 (V): CB 31.470 31.470 31.866 -0.396 RESID 69 (V): H 7.784 7.784 8.321 -0.537 RESID 70 (K): N 123.640 123.640 120.030 3.610 RESID 70 (K): HA 3.869 3.869 4.053 -0.184 RESID 70 (K): C 178.263 178.263 178.451 -0.188 RESID 70 (K): CA 60.013 60.013 59.655 0.358 RESID 70 (K): CB 32.220 32.220 32.058 0.162 RESID 70 (K): H 8.674 8.674 8.175 0.499 RESID 71 (A): N 120.115 120.115 120.872 -0.757 RESID 71 (A): HA 4.108 4.108 4.005 0.103 RESID 71 (A): C 181.044 181.044 179.349 1.695 RESID 71 (A): CA 55.051 55.051 54.970 0.081 RESID 71 (A): CB 17.915 17.915 18.250 -0.335 RESID 71 (A): H 7.993 7.993 7.833 0.160 RESID 72 (A): N 120.161 120.161 121.878 -1.717 RESID 72 (A): HA 4.127 4.127 4.035 0.092 RESID 72 (A): C 181.120 181.120 178.994 2.126 RESID 72 (A): CA 54.873 54.873 55.029 -0.155 RESID 72 (A): CB 17.974 17.974 18.146 -0.172 RESID 72 (A): H 7.849 7.849 8.360 -0.511 RESID 73 (Y): N 120.300 120.300 120.208 0.092 RESID 73 (Y): HA 4.152 4.152 4.105 0.047 RESID 73 (Y): C 176.011 176.011 177.861 -1.850 RESID 73 (Y): CA 61.419 61.419 61.696 -0.277 RESID 73 (Y): CB 37.911 37.911 38.433 -0.522 RESID 73 (Y): H 7.766 7.766 8.393 -0.627 RESID 74 (E): N 118.837 118.837 118.487 0.350 RESID 74 (E): HA 3.505 3.505 3.706 -0.201 RESID 74 (E): C 179.329 179.329 178.583 0.746 RESID 74 (E): CA 59.521 59.521 59.732 -0.211 RESID 74 (E): CB 28.934 28.934 29.662 -0.728 RESID 74 (E): H 8.403 8.403 8.306 0.097 RESID 75 (A): N 119.568 119.568 121.974 -2.406 RESID 75 (A): HA 4.102 4.102 4.019 0.083 RESID 75 (A): C 180.230 180.230 179.676 0.554 RESID 75 (A): CA 55.079 55.079 55.213 -0.134 RESID 75 (A): CB 17.973 17.973 18.122 -0.149 RESID 75 (A): H 8.164 8.164 8.181 -0.017 RESID 76 (A): N 120.251 120.251 121.118 -0.867 RESID 76 (A): HA 4.019 4.019 4.052 -0.033 RESID 76 (A): C 180.922 180.922 179.254 1.668 RESID 76 (A): CA 55.079 55.079 54.735 0.344 RESID 76 (A): CB 17.210 17.210 18.319 -1.109 RESID 76 (A): H 7.789 7.789 8.031 -0.242 RESID 77 (F): N 119.554 119.554 119.854 -0.300 RESID 77 (F): HA 3.708 3.708 3.924 -0.216 RESID 77 (F): C 176.659 176.659 176.837 -0.178 RESID 77 (F): CA 62.432 62.432 61.675 0.757 RESID 77 (F): CB 38.440 38.440 38.942 -0.502 RESID 77 (F): H 8.973 8.973 8.433 0.540 RESID 78 (N): N 117.251 117.251 117.323 -0.072 RESID 78 (N): HA 4.269 4.269 4.162 0.107 RESID 78 (N): C 177.890 177.890 177.700 0.190 RESID 78 (N): CA 56.710 56.710 56.304 0.406 RESID 78 (N): CB 38.200 38.200 37.778 0.422 RESID 78 (N): H 8.570 8.570 8.466 0.104 RESID 79 (N): N 116.886 116.886 120.532 -3.646 RESID 79 (N): HA 4.403 4.403 4.261 0.142 RESID 79 (N): C 177.944 177.944 177.003 0.941 RESID 79 (N): CA 56.388 56.388 56.838 -0.450 RESID 79 (N): CB 38.474 38.474 38.419 0.055 RESID 79 (N): H 8.024 8.024 8.401 -0.377 RESID 80 (A): N 122.968 122.968 122.515 0.453 RESID 80 (A): HA 4.150 4.150 3.935 0.215 RESID 80 (A): C 179.021 179.021 179.088 -0.067 RESID 80 (A): CA 55.167 55.167 55.011 0.156 RESID 80 (A): CB 19.622 19.622 18.312 1.310 RESID 80 (A): H 7.822 7.822 8.074 -0.252 RESID 81 (F): N 118.985 118.985 119.547 -0.562 RESID 81 (F): HA 3.524 3.524 3.838 -0.314 RESID 81 (F): C 176.967 176.967 177.260 -0.293 RESID 81 (F): CA 61.517 61.517 61.416 0.101 RESID 81 (F): CB 39.290 39.290 38.710 0.580 RESID 81 (F): H 9.153 9.153 8.214 0.939 RESID 82 (N): N 115.838 115.838 117.334 -1.496 RESID 82 (N): HA 4.117 4.117 4.404 -0.287 RESID 82 (N): C 177.549 177.549 177.141 0.408 RESID 82 (N): CA 56.567 56.567 56.422 0.145 RESID 82 (N): CB 38.339 38.339 38.454 -0.115 RESID 82 (N): H 8.107 8.107 8.580 -0.473 RESID 83 (A): N 121.943 121.943 122.950 -1.007 RESID 83 (A): HA 4.124 4.124 4.054 0.070 RESID 83 (A): C 181.340 181.340 179.746 1.594 RESID 83 (A): CA 55.554 55.554 55.154 0.400 RESID 83 (A): CB 18.162 18.162 18.272 -0.110 RESID 83 (A): H 7.657 7.657 8.001 -0.344 RESID 84 (V): N 120.288 120.288 119.293 0.995 RESID 84 (V): HA 3.581 3.581 3.417 0.164 RESID 84 (V): C 178.747 178.747 177.509 1.238 RESID 84 (V): CA 66.871 66.871 66.659 0.212 RESID 84 (V): CB 31.289 31.289 31.157 0.132 RESID 84 (V): H 8.543 8.543 8.097 0.446 RESID 85 (R): N 120.392 120.392 119.442 0.950 RESID 85 (R): HA 3.524 3.524 3.680 -0.156 RESID 85 (R): C 178.340 178.340 178.402 -0.062 RESID 85 (R): CA 60.834 60.834 59.931 0.903 RESID 85 (R): CB 29.877 29.877 29.955 -0.078 RESID 85 (R): H 8.720 8.720 8.167 0.553 RESID 86 (N): N 115.109 115.109 117.573 -2.464 RESID 86 (N): HA 4.349 4.349 4.534 -0.185 RESID 86 (N): C 177.923 177.923 177.772 0.151 RESID 86 (N): CA 56.539 56.539 56.059 0.480 RESID 86 (N): CB 38.013 38.013 38.066 -0.053 RESID 86 (N): H 7.892 7.892 8.613 -0.721 RESID 87 (K): N 120.739 120.739 121.270 -0.531 RESID 87 (K): HA 4.061 4.061 4.068 -0.007 RESID 87 (K): C 179.724 179.724 179.200 0.524 RESID 87 (K): CA 59.869 59.869 59.794 0.075 RESID 87 (K): CB 31.714 31.714 32.459 -0.745 RESID 87 (K): H 7.687 7.687 8.219 -0.532 RESID 88 (Y): N 120.461 120.461 119.307 1.154 RESID 88 (Y): HA 3.998 3.998 4.314 -0.316 RESID 88 (Y): C 178.911 178.911 178.455 0.456 RESID 88 (Y): CA 62.794 62.794 61.199 1.595 RESID 88 (Y): CB 38.270 38.270 38.319 -0.049 RESID 88 (Y): H 8.418 8.418 8.708 -0.290 RESID 89 (V): N 120.906 120.906 120.068 0.838 RESID 89 (V): HA 3.460 3.460 3.797 -0.337 RESID 89 (V): C 178.153 178.153 177.594 0.559 RESID 89 (V): CA 67.787 67.787 66.463 1.324 RESID 89 (V): CB 31.781 31.781 31.830 -0.049 RESID 89 (V): H 8.651 8.651 8.707 -0.056 RESID 90 (Q): N 117.370 117.370 119.606 -2.236 RESID 90 (Q): HA 3.946 3.946 4.247 -0.301 RESID 90 (Q): C 179.230 179.230 179.102 0.128 RESID 90 (Q): CA 59.095 59.095 59.389 -0.294 RESID 90 (Q): CB 28.013 28.013 28.313 -0.300 RESID 90 (Q): H 7.920 7.920 8.686 -0.766 RESID 91 (R): N 119.216 119.216 119.025 0.191 RESID 91 (R): HA 3.935 3.935 4.006 -0.071 RESID 91 (R): C 178.845 178.845 178.873 -0.028 RESID 91 (R): CA 59.041 59.041 59.811 -0.770 RESID 91 (R): CB 30.174 30.174 30.191 -0.017 RESID 91 (R): H 7.842 7.842 8.388 -0.546 RESID 92 (F): N 120.877 120.877 121.333 -0.456 RESID 92 (F): HA 3.672 3.672 4.159 -0.487 RESID 92 (F): C 177.890 177.890 176.570 1.320 RESID 92 (F): CA 61.095 61.095 60.469 0.626 RESID 92 (F): CB 38.939 38.939 38.819 0.120 RESID 92 (F): H 8.154 8.154 8.520 -0.366 RESID 93 (Q): N 116.618 116.618 117.543 -0.925 RESID 93 (Q): HA 3.816 3.816 3.570 0.246 RESID 93 (Q): C 177.769 177.769 178.644 -0.875 RESID 93 (Q): CA 57.915 57.915 58.196 -0.281 RESID 93 (Q): CB 28.344 28.344 28.206 0.138 RESID 93 (Q): H 8.371 8.371 8.517 -0.146 RESID 94 (A): N 119.167 119.167 123.992 -4.825 RESID 94 (A): HA 4.081 4.081 4.040 0.041 RESID 94 (A): C 179.065 179.065 179.232 -0.167 RESID 94 (A): CA 53.947 53.947 54.869 -0.922 RESID 94 (A): CB 18.723 18.723 18.290 0.433 RESID 94 (A): H 7.665 7.665 8.506 -0.841 RESID 95 (T): N 109.028 109.028 112.176 -3.148 RESID 95 (T): HA 4.022 4.022 4.104 -0.082 RESID 95 (T): C 175.022 175.022 174.173 0.849 RESID 95 (T): CA 63.130 63.130 62.932 0.198 RESID 95 (T): CB 69.716 69.716 68.648 1.068 RESID 95 (T): H 7.414 7.414 7.780 -0.366 RESID 96 (Y): N 120.700 120.700 118.256 2.444 RESID 96 (Y): HA 4.173 4.173 4.651 -0.478 RESID 96 (Y): C 175.758 175.758 175.171 0.587 RESID 96 (Y): CA 58.662 58.662 57.363 1.299 RESID 96 (Y): CB 38.425 38.425 39.236 -0.811 RESID 96 (Y): H 7.593 7.593 7.226 0.367 RESID 97 (N): N 118.895 118.895 120.263 -1.368 RESID 97 (N): HA 4.495 4.495 4.469 0.026 RESID 97 (N): C 174.879 174.879 175.787 -0.908 RESID 97 (N): CA 53.038 53.038 55.718 -2.680 RESID 97 (N): CB 38.883 38.883 39.358 -0.475 RESID 97 (N): H 7.880 7.880 7.780 0.100 RESID 98 (N): N 118.142 118.142 116.518 1.624 RESID 98 (N): HA 4.517 4.517 4.411 0.106 RESID 98 (N): C 175.242 175.242 175.399 -0.157 RESID 98 (N): CA 53.241 53.241 54.458 -1.217 RESID 98 (N): CB 38.891 38.891 38.352 0.539 RESID 98 (N): H 8.049 8.049 8.542 -0.493 RESID 99 (A): N 123.158 123.158 122.896 0.262 RESID 99 (A): HA 4.221 4.221 4.021 0.200 RESID 99 (A): C 178.318 178.318 177.609 0.709 RESID 99 (A): CA 53.033 53.033 54.615 -1.582 RESID 99 (A): CB 19.190 19.190 18.019 1.171 RESID 99 (A): H 8.074 8.074 8.830 -0.756 RESID 100 (T): N 111.603 111.603 109.776 1.827 RESID 100 (T): HA 4.185 4.185 4.504 -0.319 RESID 100 (T): C 175.165 175.165 174.192 0.973 RESID 100 (T): CA 62.241 62.241 61.688 0.553 RESID 100 (T): CB 69.704 69.704 70.437 -0.733 RESID 100 (T): H 7.962 7.962 7.896 0.066 RESID 101 (E): N 121.750 121.750 119.495 2.255 RESID 101 (E): HA 4.189 4.189 3.865 0.324 RESID 101 (E): C 176.802 176.802 176.533 0.269 RESID 101 (E): CA 56.896 56.896 58.252 -1.355 RESID 101 (E): CB 30.091 30.091 28.970 1.121 RESID 101 (E): H 8.222 8.222 7.602 0.620 RESID 102 (Q): N 119.603 119.603 119.200 0.403 RESID 102 (Q): HA 4.151 4.151 4.062 0.089 RESID 102 (Q): C 176.318 176.318 176.566 -0.248 RESID 102 (Q): CA 56.038 56.038 56.693 -0.655 RESID 102 (Q): CB 29.479 29.479 28.732 0.747 RESID 102 (Q): H 8.223 8.223 8.431 -0.208 RESID 103 (E): N 120.937 120.937 118.758 2.179 RESID 103 (E): HA 4.139 4.139 3.914 0.225 RESID 103 (E): C 177.252 177.252 176.945 0.307 RESID 103 (E): CA 57.052 57.052 57.648 -0.596 RESID 103 (E): CB 30.312 30.312 28.971 1.341 RESID 103 (E): H 8.300 8.300 7.460 0.840 RESID 104 (G): N 108.984 108.984 108.784 0.200 RESID 104 (G): C 174.319 174.319 173.955 0.364 RESID 104 (G): CA 45.491 45.491 45.141 0.350 RESID 104 (G): H 8.362 8.362 8.821 -0.459 RESID 105 (K): N 119.978 119.978 120.573 -0.595 RESID 105 (K): HA 4.265 4.265 4.053 0.212 RESID 105 (K): C 176.714 176.714 177.479 -0.765 RESID 105 (K): CA 56.271 56.271 56.442 -0.171 RESID 105 (K): CB 33.275 33.275 31.475 1.800 RESID 105 (K): H 7.994 7.994 7.356 0.638 RESID 106 (T): N 114.432 114.432 113.924 0.508 RESID 106 (T): HA 4.205 4.205 4.271 -0.066 RESID 106 (T): C 174.055 174.055 174.701 -0.646 RESID 106 (T): CA 61.841 61.841 63.492 -1.651 RESID 106 (T): CB 69.768 69.768 68.969 0.799 RESID 106 (T): H 8.030 8.030 8.643 -0.613 RESID 107 (Y): N 122.272 122.272 116.717 5.555 RESID 107 (Y): HA 4.506 4.506 4.887 -0.381 RESID 107 (Y): C 175.340 175.340 173.871 1.469 RESID 107 (Y): CA 57.651 57.651 55.718 1.933 RESID 107 (Y): CB 39.115 39.115 37.437 1.678 RESID 107 (Y): H 8.157 8.157 7.261 0.896 RESID 108 (I): N 123.219 123.219 120.717 2.502 RESID 108 (I): HA 3.988 3.988 4.368 -0.380 RESID 108 (I): C 175.857 175.857 174.751 1.106 RESID 108 (I): CA 60.583 60.583 60.441 0.142 RESID 108 (I): CB 39.016 39.016 41.541 -2.525 RESID 108 (I): H 8.039 8.039 7.081 0.958 RESID 109 (Q): N 124.364 124.364 123.024 1.340 RESID 109 (Q): HA 4.105 4.105 4.562 -0.457 RESID 109 (Q): C 176.494 176.494 176.671 -0.177 RESID 109 (Q): CA 56.295 56.295 55.353 0.942 RESID 109 (Q): CB 29.114 29.114 30.811 -1.697 RESID 109 (Q): H 8.351 8.351 9.127 -0.776 RESID 110 (G): N 110.412 110.412 108.644 1.768 RESID 110 (G): C 173.945 173.945 173.849 0.096 RESID 110 (G): CA 45.280 45.280 44.892 0.388 RESID 110 (G): H 8.393 8.393 8.049 0.344 RESID 111 (E): N 119.844 119.844 120.369 -0.525 RESID 111 (E): HA 4.364 4.364 4.125 0.239 RESID 111 (E): C 176.835 176.835 174.649 2.186 RESID 111 (E): CA 56.102 56.102 57.085 -0.983 RESID 111 (E): CB 31.042 31.042 29.590 1.452 RESID 111 (E): H 8.048 8.048 8.166 -0.118 RESID 112 (T): N 115.918 115.918 114.302 1.616 RESID 112 (T): HA 4.542 4.542 4.660 -0.118 RESID 112 (T): C 173.604 173.604 172.642 0.962 RESID 112 (T): CA 59.839 59.839 59.301 0.538 RESID 112 (T): CB 68.958 68.958 70.489 -1.531 RESID 112 (T): H 8.316 8.316 7.918 0.398 RESID 113 (P): HA 4.245 4.245 4.462 -0.217 RESID 113 (P): C 178.355 178.355 178.303 0.052 RESID 113 (P): CA 64.445 64.445 65.028 -0.583 RESID 113 (P): CB 31.900 31.900 32.386 -0.486 RESID 114 (E): N 117.729 117.729 118.477 -0.748 RESID 114 (E): HA 4.044 4.044 4.034 0.010 RESID 114 (E): C 178.505 178.505 179.048 -0.543 RESID 114 (E): CA 58.862 58.862 59.375 -0.513 RESID 114 (E): CB 29.464 29.464 28.681 0.783 RESID 114 (E): H 8.486 8.486 8.860 -0.374 RESID 115 (Q): N 120.000 120.000 118.799 1.201 RESID 115 (Q): HA 4.073 4.073 4.113 -0.040 RESID 115 (Q): C 177.747 177.747 176.809 0.938 RESID 115 (Q): CA 57.373 57.373 58.431 -1.058 RESID 115 (Q): CB 28.959 28.959 28.467 0.492 RESID 115 (Q): H 7.950 7.950 8.331 -0.381 RESID 116 (A): N 123.137 123.137 120.300 2.837 RESID 116 (A): HA 4.054 4.054 4.161 -0.107 RESID 116 (A): C 179.219 179.219 178.816 0.403 RESID 116 (A): CA 54.150 54.150 54.325 -0.175 RESID 116 (A): CB 18.688 18.688 19.318 -0.630 RESID 116 (A): H 8.308 8.308 7.780 0.528 RESID 117 (N): N 115.870 115.870 117.741 -1.871 RESID 117 (N): HA 4.493 4.493 4.413 0.080 RESID 117 (N): C 176.252 176.252 176.849 -0.597 RESID 117 (N): CA 54.662 54.662 56.242 -1.579 RESID 117 (N): CB 38.772 38.772 38.629 0.143 RESID 117 (N): H 8.216 8.216 8.372 -0.156 RESID 118 (A): N 121.741 121.741 119.262 2.479 RESID 118 (A): HA 4.086 4.086 4.402 -0.316 RESID 118 (A): C 179.153 179.153 179.263 -0.110 RESID 118 (A): CA 54.154 54.154 53.038 1.116 RESID 118 (A): CB 18.741 18.741 18.848 -0.107 RESID 118 (A): H 7.852 7.852 7.893 -0.041 RESID 119 (R): N 117.528 117.528 120.109 -2.581 RESID 119 (R): HA 4.014 4.014 4.087 -0.073 RESID 119 (R): C 177.593 177.593 178.178 -0.585 RESID 119 (R): CA 58.086 58.086 59.108 -1.022 RESID 119 (R): CB 30.387 30.387 30.591 -0.204 RESID 119 (R): H 7.897 7.897 7.900 -0.003 RESID 120 (Y): N 119.079 119.079 120.020 -0.941 RESID 120 (Y): HA 4.347 4.347 4.249 0.098 RESID 120 (Y): C 176.549 176.549 175.011 1.538 RESID 120 (Y): CA 59.157 59.157 60.692 -1.535 RESID 120 (Y): CB 38.425 38.425 38.778 -0.353 RESID 120 (Y): H 7.861 7.861 7.909 -0.048 RESID 121 (L): N 120.192 120.192 111.126 9.066 RESID 121 (L): HA 4.036 4.036 4.695 -0.659 RESID 121 (L): C 178.076 178.076 176.836 1.240 RESID 121 (L): CA 55.859 55.859 53.534 2.325 RESID 121 (L): CB 42.330 42.330 41.106 1.224 RESID 121 (L): H 7.906 7.906 7.299 0.607 RESID 122 (K): N 119.592 119.592 122.891 -3.299 RESID 122 (K): HA 4.107 4.107 4.176 -0.069 RESID 122 (K): C 177.076 177.076 175.737 1.339 RESID 122 (K): CA 57.162 57.162 57.173 -0.011 RESID 122 (K): CB 32.829 32.829 31.735 1.094 RESID 122 (K): H 7.837 7.837 7.978 -0.141 RESID 123 (R): N 120.579 120.579 117.330 3.249 RESID 123 (R): HA 4.205 4.205 4.530 -0.325 RESID 123 (R): C 177.000 177.000 174.941 2.059 RESID 123 (R): CA 56.805 56.805 55.631 1.174 RESID 123 (R): CB 30.714 30.714 31.616 -0.902 RESID 123 (R): H 7.963 7.963 7.759 0.204 RESID 124 (V): N 119.201 119.201 118.632 0.569 RESID 124 (V): HA 3.972 3.972 4.237 -0.265 RESID 124 (V): C 177.109 177.109 176.249 0.860 RESID 124 (V): CA 62.807 62.807 62.019 0.788 RESID 124 (V): CB 32.573 32.573 32.309 0.264 RESID 124 (V): H 8.021 8.021 8.549 -0.528 RESID 125 (G): N 110.920 110.920 110.064 0.856 RESID 125 (G): C 174.121 174.121 175.074 -0.953 RESID 125 (G): CA 45.477 45.477 45.843 -0.366 RESID 125 (G): H 8.232 8.232 8.202 0.030 RESID 126 (A): N 122.742 122.742 120.534 2.208 RESID 126 (A): HA 4.200 4.200 3.916 0.284 RESID 126 (A): C 177.835 177.835 176.322 1.513 RESID 126 (A): CA 52.604 52.604 52.451 0.153 RESID 126 (A): CB 19.365 19.365 18.291 1.075 RESID 126 (A): H 7.975 7.975 8.270 -0.295 RESID 127 (A): N 121.841 121.841 123.323 -1.482 RESID 127 (A): HA 4.167 4.167 4.478 -0.311 RESID 127 (A): C 177.747 177.747 175.507 2.240 RESID 127 (A): CA 52.630 52.630 51.676 0.954 RESID 127 (A): CB 19.223 19.223 20.114 -0.891 RESID 127 (A): H 8.167 8.167 7.967 0.200 RESID 128 (N): N 116.418 116.418 118.681 -2.263 RESID 128 (N): HA 4.583 4.583 4.803 -0.220 RESID 128 (N): C 175.131 175.131 173.070 2.061 RESID 128 (N): CA 53.322 53.322 53.214 0.108 RESID 128 (N): CB 38.847 38.847 38.975 -0.128 RESID 128 (N): H 8.215 8.215 8.253 -0.038 RESID 129 (N): N 118.026 118.026 120.875 -2.849 RESID 129 (N): HA 4.567 4.567 4.871 -0.304 RESID 129 (N): C 175.155 175.155 173.073 2.082 RESID 129 (N): CA 53.480 53.480 53.403 0.077 RESID 129 (N): CB 38.787 38.787 40.455 -1.668 RESID 129 (N): H 8.224 8.224 8.559 -0.335 RESID 130 (Q): N 119.026 119.026 119.766 -0.740 RESID 130 (Q): HA 4.185 4.185 4.580 -0.395 RESID 130 (Q): C 175.568 175.568 174.107 1.461 RESID 130 (Q): CA 56.182 56.182 55.124 1.058 RESID 130 (Q): CB 29.460 29.460 32.105 -2.645 RESID 130 (Q): H 8.218 8.218 8.554 -0.336 RESID 131 (N): N 119.416 119.416 118.893 0.523 RESID 131 (N): HA 4.878 4.878 5.095 -0.217 RESID 131 (N): C 173.421 173.421 172.752 0.669 RESID 131 (N): CA 51.273 51.273 52.028 -0.755 RESID 131 (N): CB 38.907 38.907 39.621 -0.714 RESID 131 (N): H 8.350 8.350 8.337 0.013 RESID 132 (P): HA 4.307 4.307 4.528 -0.221 RESID 132 (P): C 176.890 176.890 175.383 1.507 RESID 132 (P): CA 63.235 63.235 63.202 0.033 RESID 132 (P): CB 32.138 32.138 32.513 -0.375 RESID 133 (A): N 122.558 122.558 122.678 -0.120 RESID 133 (A): HA 4.202 4.202 4.601 -0.399 RESID 133 (A): C 177.747 177.747 175.494 2.253 RESID 133 (A): CA 52.465 52.465 52.580 -0.115 RESID 133 (A): CB 19.155 19.155 19.789 -0.634 RESID 133 (A): H 8.187 8.187 8.245 -0.058 RESID 134 (A): N 122.193 122.193 123.592 -1.399 RESID 134 (A): HA 4.163 4.163 4.691 -0.528 RESID 134 (A): C 177.953 177.953 177.528 0.425 RESID 134 (A): CA 52.725 52.725 52.217 0.508 RESID 134 (A): CB 19.312 19.312 19.760 -0.448 RESID 134 (A): H 8.038 8.038 8.097 -0.059 RESID 135 (E): N 118.884 118.884 119.644 -0.760 RESID 135 (E): HA 4.136 4.136 4.241 -0.105 RESID 135 (E): C 176.274 176.274 176.685 -0.411 RESID 135 (E): CA 56.686 56.686 57.126 -0.439 RESID 135 (E): CB 30.476 30.476 29.413 1.063 RESID 135 (E): H 8.231 8.231 8.712 -0.481 RESID 136 (D): N 120.916 120.916 114.663 6.253 RESID 136 (D): HA 4.480 4.480 4.641 -0.161 RESID 136 (D): C 176.615 176.615 177.232 -0.617 RESID 136 (D): CA 54.701 54.701 54.104 0.597 RESID 136 (D): CB 41.317 41.317 41.034 0.283 RESID 136 (D): H 8.258 8.258 8.044 0.214 RESID 137 (K): N 121.719 121.719 121.565 0.154 RESID 137 (K): HA 4.210 4.210 4.198 0.012 RESID 137 (K): C 177.483 177.483 178.233 -0.750 RESID 137 (K): CA 56.745 56.745 57.579 -0.834 RESID 137 (K): CB 32.522 32.522 31.746 0.776 RESID 137 (K): H 8.284 8.284 7.610 0.674 RESID 138 (G): N 108.480 108.480 105.804 2.676 RESID 138 (G): C 174.154 174.154 174.449 -0.295 RESID 138 (G): CA 45.663 45.663 45.240 0.423 RESID 138 (G): H 8.377 8.377 8.247 0.130 RESID 139 (A): N 122.732 122.732 124.382 -1.650 RESID 139 (A): HA 4.300 4.300 4.775 -0.475 RESID 139 (A): C 178.164 178.164 177.042 1.122 RESID 139 (A): CA 52.793 52.793 51.920 0.873 RESID 139 (A): CB 19.354 19.354 19.175 0.179 RESID 139 (A): H 8.006 8.006 7.537 0.469 RESID 140 (T): N 112.414 112.414 114.334 -1.920 RESID 140 (T): HA 4.285 4.285 4.246 0.039 RESID 140 (T): C 174.670 174.670 174.291 0.379 RESID 140 (T): CA 61.672 61.672 61.459 0.213 RESID 140 (T): CB 69.764 69.764 67.554 2.210 RESID 140 (T): H 8.091 8.091 8.056 0.035 RESID 141 (T): N 118.127 118.127 118.745 -0.618 RESID 141 (T): HA 4.538 4.538 4.122 0.415 RESID 141 (T): C 172.989 172.989 174.048 -1.059 RESID 141 (T): CA 59.935 59.935 62.696 -2.760 RESID 141 (T): CB 69.680 69.680 68.219 1.461 RESID 141 (T): H 8.135 8.135 8.222 -0.087 RESID 142 (P): HA 4.305 4.305 4.203 0.102 RESID 142 (P): C 177.098 177.098 176.917 0.181 RESID 142 (P): CA 63.549 63.549 64.065 -0.516 RESID 142 (P): CB 32.102 32.102 31.917 0.185 RESID 143 (A): N 123.195 123.195 121.777 1.418 RESID 143 (A): HA 4.205 4.205 4.216 -0.011 RESID 143 (A): C 178.307 178.307 177.431 0.876 RESID 143 (A): CA 52.886 52.886 52.158 0.728 RESID 143 (A): CB 19.282 19.282 17.364 1.918 RESID 143 (A): H 8.327 8.327 8.133 0.194 RESID 144 (S): N 114.303 114.303 114.752 -0.449 RESID 144 (S): HA 4.324 4.324 4.263 0.061 RESID 144 (S): C 175.231 175.231 174.695 0.536 RESID 144 (S): CA 58.478 58.478 58.920 -0.442 RESID 144 (S): CB 63.893 63.893 63.623 0.270 RESID 144 (S): H 8.192 8.192 8.159 0.033 RESID 145 (K): N 122.586 122.586 125.037 -2.451 RESID 145 (K): HA 4.175 4.175 4.385 -0.210 RESID 145 (K): C 177.331 177.331 175.859 1.472 RESID 145 (K): CA 57.218 57.218 56.112 1.106 RESID 145 (K): CB 32.760 32.760 33.305 -0.545 RESID 145 (K): H 8.343 8.343 8.686 -0.343 RESID 146 (E): N 120.369 120.369 119.876 0.493 RESID 146 (E): HA 4.140 4.140 4.365 -0.225 RESID 146 (E): C 177.356 177.356 176.341 1.015 RESID 146 (E): CA 56.956 56.956 56.318 0.638 RESID 146 (E): CB 29.880 29.880 29.721 0.159 RESID 146 (E): H 8.267 8.267 8.337 -0.070 RESID 147 (E): N 120.931 120.931 121.321 -0.390 RESID 147 (E): HA 4.119 4.119 4.307 -0.188 RESID 147 (E): C 177.176 177.176 175.534 1.642 RESID 147 (E): CA 57.401 57.401 56.438 0.963 RESID 147 (E): CB 30.145 30.145 29.767 0.378 RESID 147 (E): H 8.237 8.237 8.046 0.191 RESID 148 (A): N 123.637 123.637 127.846 -4.209 RESID 148 (A): HA 4.163 4.163 4.421 -0.258 RESID 148 (A): C 178.562 178.562 177.004 1.558 RESID 148 (A): CA 53.382 53.382 52.263 1.119 RESID 148 (A): CB 18.897 18.897 19.271 -0.374 RESID 148 (A): H 8.167 8.167 8.565 -0.398 RESID 149 (K): N 118.968 118.968 118.897 0.071 RESID 149 (K): HA 4.147 4.147 4.081 0.066 RESID 149 (K): C 177.645 177.645 174.797 2.848 RESID 149 (K): CA 57.162 57.162 57.009 0.153 RESID 149 (K): CB 32.812 32.812 31.363 1.449 RESID 149 (K): H 8.048 8.048 8.690 -0.642 RESID 150 (K): N 121.244 121.244 120.741 0.503 RESID 150 (K): HA 4.147 4.147 4.814 -0.667 RESID 150 (K): C 177.582 177.582 175.224 2.358 RESID 150 (K): CA 57.401 57.401 55.029 2.372 RESID 150 (K): CB 32.994 32.994 35.161 -2.167 RESID 150 (K): H 8.131 8.131 8.171 -0.040 RESID 151 (S): N 115.843 115.843 115.773 0.070 RESID 151 (S): HA 4.311 4.311 4.774 -0.463 RESID 151 (S): C 175.417 175.417 172.843 2.574 RESID 151 (S): CA 59.247 59.247 58.038 1.209 RESID 151 (S): CB 63.593 63.593 65.106 -1.513 RESID 151 (S): H 8.229 8.229 8.942 -0.713 RESID 152 (E): N 122.338 122.338 120.875 1.463 RESID 152 (E): HA 4.144 4.144 5.159 -1.015 RESID 152 (E): C 177.135 177.135 174.340 2.795 RESID 152 (E): CA 57.430 57.430 55.553 1.877 RESID 152 (E): CB 30.208 30.208 32.074 -1.866 RESID 152 (E): H 8.312 8.312 8.803 -0.491 RESID 153 (A): N 123.058 123.058 122.701 0.357 RESID 153 (A): HA 4.130 4.130 4.539 -0.409 RESID 153 (A): C 178.426 178.426 175.478 2.948 RESID 153 (A): CA 53.321 53.321 51.801 1.520 RESID 153 (A): CB 18.996 18.996 20.311 -1.315 RESID 153 (A): H 8.092 8.092 8.297 -0.205 RESID 154 (A): N 121.307 121.307 121.909 -0.602 RESID 154 (A): HA 4.150 4.150 4.810 -0.660 RESID 154 (A): C 178.483 178.483 176.602 1.881 RESID 154 (A): CA 53.174 53.174 51.819 1.355 RESID 154 (A): CB 19.013 19.013 20.299 -1.286 RESID 154 (A): H 8.013 8.013 8.350 -0.337 RESID 155 (A): N 121.517 121.517 123.765 -2.248 RESID 155 (A): HA 4.150 4.150 4.998 -0.848 RESID 155 (A): C 178.670 178.670 176.133 2.537 RESID 155 (A): CA 53.136 53.136 51.370 1.766 RESID 155 (A): CB 19.055 19.055 20.495 -1.440 RESID 155 (A): H 7.986 7.986 8.180 -0.194 RESID 156 (K): N 118.967 118.967 120.773 -1.806 RESID 156 (K): HA 4.123 4.123 4.653 -0.530 RESID 156 (K): C 177.120 177.120 174.233 2.887 RESID 156 (K): CA 57.118 57.118 55.716 1.402 RESID 156 (K): CB 32.901 32.901 34.502 -1.601 RESID 156 (K): H 8.054 8.054 8.680 -0.626 RESID 157 (N): N 117.758 117.758 120.270 -2.512 RESID 157 (N): HA 4.500 4.500 5.329 -0.829 RESID 157 (N): C 175.326 175.326 173.254 2.072 RESID 157 (N): CA 54.458 54.458 53.063 1.395 RESID 157 (N): CB 38.994 38.994 40.734 -1.740 RESID 157 (N): H 8.207 8.207 9.122 -0.915 RESID 158 (A): N 123.238 123.238 124.475 -1.237 RESID 158 (A): HA 4.194 4.194 5.175 -0.981 RESID 158 (A): C 178.494 178.494 176.297 2.197 RESID 158 (A): CA 53.028 53.028 51.654 1.374 RESID 158 (A): CB 19.069 19.069 20.333 -1.264 RESID 158 (A): H 8.066 8.066 8.687 -0.621 RESID 159 (G): N 106.816 106.816 108.283 -1.467 RESID 159 (G): C 174.529 174.529 173.264 1.265 RESID 159 (G): CA 45.508 45.508 44.568 0.940 RESID 159 (G): H 8.262 8.262 8.728 -0.466 RESID 160 (K): N 119.667 119.667 119.609 0.058 RESID 160 (K): HA 4.204 4.204 4.954 -0.750 RESID 160 (K): C 176.769 176.769 175.455 1.314 RESID 160 (K): CA 56.333 56.333 55.803 0.530 RESID 160 (K): CB 33.206 33.206 34.795 -1.589 RESID 160 (K): H 7.972 7.972 8.847 -0.875 RESID 161 (A): N 124.164 124.164 125.244 -1.080 RESID 161 (A): HA 4.204 4.204 5.269 -1.065 RESID 161 (A): C 177.692 177.692 175.952 1.740 RESID 161 (A): CA 52.607 52.607 52.273 0.334 RESID 161 (A): CB 19.264 19.264 20.900 -1.636 RESID 161 (A): H 8.220 8.220 8.651 -0.431 RESID 162 (A): N 122.558 122.558 121.936 0.622 RESID 162 (A): HA 4.196 4.196 4.504 -0.308 RESID 162 (A): C 178.479 178.479 177.865 0.614 RESID 162 (A): CA 52.814 52.814 52.148 0.666 RESID 162 (A): CB 19.324 19.324 19.384 -0.061 RESID 162 (A): H 8.145 8.145 8.618 -0.473 RESID 163 (G): N 107.088 107.088 107.839 -0.751 RESID 163 (G): C 174.176 174.176 173.564 0.612 RESID 163 (G): CA 45.398 45.398 44.818 0.580 RESID 163 (G): H 8.221 8.221 8.149 0.072 RESID 164 (K): N 119.914 119.914 123.010 -3.096 RESID 164 (K): HA 4.208 4.208 4.532 -0.324 RESID 164 (K): C 176.285 176.285 176.269 0.016 RESID 164 (K): CA 56.210 56.210 55.498 0.712 RESID 164 (K): CB 33.330 33.330 33.734 -0.404 RESID 164 (K): H 7.985 7.985 8.417 -0.432 RESID 165 (A): N 124.487 124.487 121.925 2.562 RESID 165 (A): HA 4.207 4.207 4.157 0.050 RESID 165 (A): C 177.450 177.450 175.907 1.543 RESID 165 (A): CA 52.085 52.085 52.522 -0.437 RESID 165 (A): CB 19.379 19.379 18.663 0.716 RESID 165 (A): H 8.195 8.195 8.127 0.068 RESID 166 (L): N 122.587 122.587 116.724 5.863 RESID 166 (L): HA 4.490 4.490 4.797 -0.307 RESID 166 (L): C 175.557 175.557 174.329 1.228 RESID 166 (L): CA 52.863 52.863 53.395 -0.532 RESID 166 (L): CB 41.637 41.637 43.151 -1.514 RESID 166 (L): H 8.171 8.171 8.006 0.165 RESID 167 (P): HA 4.329 4.329 4.447 -0.118 RESID 167 (P): C 177.120 177.120 176.385 0.735 RESID 167 (P): CA 62.975 62.975 62.752 0.223 RESID 167 (P): CB 32.288 32.288 31.044 1.244 RESID 168 (K): N 121.028 121.028 124.732 -3.704 RESID 168 (K): HA 4.232 4.232 4.252 -0.020 RESID 168 (K): C 177.186 177.186 176.465 0.721 RESID 168 (K): CA 56.533 56.533 57.149 -0.616 RESID 168 (K): CB 33.177 33.177 33.042 0.135 RESID 168 (K): H 8.407 8.407 8.293 0.114 RESID 169 (T): N 114.199 114.199 115.447 -1.248 RESID 169 (T): HA 4.302 4.302 4.447 -0.145 RESID 169 (T): C 174.626 174.626 173.746 0.880 RESID 169 (T): CA 61.484 61.484 60.822 0.662 RESID 169 (T): CB 69.446 69.446 69.765 -0.319 RESID 169 (T): H 8.066 8.066 7.839 0.227 RESID 170 (S): N 117.128 117.128 116.109 1.019 RESID 170 (S): HA 4.670 4.670 4.284 0.386 RESID 170 (S): C 174.275 174.275 174.055 0.220 RESID 170 (S): CA 58.323 58.323 57.972 0.351 RESID 170 (S): CB 63.519 63.519 62.973 0.546 RESID 170 (S): H 8.252 8.252 8.418 -0.166 RESID 171 (A): N 125.482 125.482 122.652 2.830 RESID 171 (A): HA 4.238 4.238 4.117 0.121 RESID 171 (A): C 177.683 177.683 177.689 -0.006 RESID 171 (A): CA 52.580 52.580 52.734 -0.154 RESID 171 (A): CB 19.397 19.397 19.200 0.197 RESID 171 (A): H 8.256 8.256 8.078 0.178 RESID 172 (V): N 118.703 118.703 114.092 4.611 RESID 172 (V): HA 3.906 3.906 3.761 0.145 RESID 172 (V): C 176.077 176.077 175.599 0.478 RESID 172 (V): CA 62.194 62.194 62.827 -0.633 RESID 172 (V): CB 32.858 32.858 30.662 2.196 RESID 172 (V): H 7.944 7.944 7.628 0.316 RESID 173 (K): N 124.438 124.438 121.406 3.032 RESID 173 (K): C 176.175 176.175 176.246 -0.071 RESID 173 (K): CA 57.432 57.432 56.040 1.392 RESID 173 (K): CB 29.838 29.838 30.419 -0.581 RESID 173 (K): H 8.225 8.225 8.164 0.061 N HA C CA CB H RESID 3 (D): -1.809 ----- 1.214 -0.058 -0.148 0.092 RESID 4 (E): 0.543 -0.465 2.282 0.209 -1.013 0.384 RESID 5 (A): -2.761 -0.343 2.693 1.079 -1.637 0.095 RESID 6 (T): -3.375 -0.386 1.055 0.140 0.002 -0.000 RESID 7 (D): -3.655 -0.279 -0.484 0.854 0.407 -0.289 RESID 8 (A): 2.205 0.036 0.996 0.680 0.903 -0.031 RESID 9 (A): -0.427 -0.243 0.882 0.962 -0.691 0.284 RESID 10 (R): -4.123 -0.359 1.173 1.145 0.746 -0.585 RESID 11 (N): -0.828 -0.056 -1.302 0.743 -0.296 0.176 RESID 12 (N): 1.831 -0.004 0.458 0.245 1.107 -0.336 RESID 13 (D): -1.062 -0.014 0.099 -0.018 -0.228 0.236 RESID 14 (G): 2.100 ----- 1.343 0.703 ----- -0.045 RESID 15 (A): -2.749 -0.422 0.839 1.688 0.268 -0.327 RESID 16 (Y): -3.901 0.098 1.176 0.672 2.788 -0.691 RESID 17 (Y): 5.230 0.026 -0.160 -1.309 1.925 -0.510 RESID 18 (L): 3.405 -0.163 -0.430 -0.789 -0.179 -0.265 RESID 19 (Q): 5.112 0.122 1.014 -0.574 1.583 -0.430 RESID 20 (T): 1.076 -0.306 0.299 -0.877 -0.355 0.035 RESID 21 (Q): 2.094 -0.175 0.967 0.840 0.936 0.152 RESID 22 (F): -4.013 0.221 0.369 -1.949 0.542 0.388 RESID 23 (T): -0.655 -0.545 1.638 -0.108 0.456 -0.252 RESID 24 (N): -2.689 -0.344 1.711 0.549 -1.486 0.168 RESID 25 (A): -3.579 -0.493 0.962 1.864 -1.560 -0.241 RESID 26 (D): -2.720 0.101 1.645 -0.206 -0.259 -0.479 RESID 27 (K): 2.766 -0.279 1.968 -0.027 0.313 -0.533 RESID 28 (V): 0.202 -1.107 -0.156 0.253 -0.807 0.385 RESID 29 (N): -0.565 -0.019 1.326 -0.277 -0.790 -0.129 RESID 30 (E): 0.587 0.169 -0.617 0.056 0.221 -0.187 RESID 31 (Y): 1.460 0.293 1.271 0.592 0.497 -0.109 RESID 32 (L): -1.246 -0.491 0.690 -0.010 -0.285 0.128 RESID 33 (A): 1.464 0.060 1.228 0.553 -0.501 -0.006 RESID 34 (Q): -2.397 -0.085 -0.137 -0.824 -0.383 0.284 RESID 35 (H): 1.081 -0.003 -1.650 1.389 -1.736 -0.630 RESID 36 (D): -1.040 -0.266 -0.785 1.049 3.009 -0.826 RESID 37 (G): -2.807 ----- 1.534 0.737 ----- 0.014 RESID 38 (E): 0.157 0.031 0.995 0.568 0.112 0.121 RESID 39 (I): 1.165 0.139 1.236 -0.621 0.390 0.151 RESID 40 (R): -2.003 0.261 0.551 1.632 0.383 0.424 RESID 41 (A): -2.072 0.071 1.225 0.154 0.054 -0.052 RESID 42 (E): -0.491 0.058 1.798 1.188 0.436 -0.014 RESID 43 (A): 2.180 -0.165 -1.417 0.631 -1.069 0.422 RESID 44 (A): -4.968 0.016 -0.552 -0.173 -0.169 0.231 RESID 45 (A): -3.106 -0.195 0.374 -0.567 0.179 -0.358 RESID 46 (D): 2.199 -0.048 -0.181 -0.293 1.449 0.033 RESID 47 (P): ----- -0.091 1.271 0.349 0.405 ----- RESID 48 (A): -0.677 0.105 1.611 -0.179 -0.067 -0.072 RESID 49 (V): 3.056 -0.457 -0.864 0.581 -0.239 0.167 RESID 50 (V): 0.943 -0.233 2.600 0.227 2.026 0.114 RESID 51 (A): -2.083 0.170 1.384 -0.057 0.175 -0.230 RESID 52 (A): 0.262 0.120 1.347 -0.391 0.009 -0.477 RESID 53 (K): 3.034 -0.239 -1.115 -0.686 -0.068 1.246 RESID 54 (A): -0.190 0.009 2.038 0.378 -0.629 -0.128 RESID 55 (A): -1.319 -0.108 -0.058 0.444 -0.864 -0.278 RESID 56 (L): -1.446 -0.022 -0.525 -0.808 0.636 -0.869 RESID 57 (D): -1.027 -0.190 0.748 0.056 -0.476 0.340 RESID 58 (A): -1.929 -0.113 0.503 -0.293 -1.618 -0.563 RESID 59 (V): -0.947 -0.083 0.400 -0.515 -0.698 -0.172 RESID 60 (E): 3.157 0.154 0.720 0.135 -0.012 0.225 RESID 61 (G): 4.532 ----- 1.157 0.785 ----- 0.777 RESID 62 (G): 1.617 ----- -0.578 0.334 ----- 0.768 RESID 63 (S): -3.724 0.056 2.131 -0.353 2.232 -0.140 RESID 64 (H): ----- 0.314 -0.067 -1.752 0.468 ----- RESID 65 (N): -4.503 0.351 -1.177 -1.954 -0.363 -0.090 RESID 66 (Y): -1.065 -0.602 -1.258 2.529 1.360 -0.440 RESID 67 (G): -0.724 ----- 1.366 0.585 ----- 0.733 RESID 68 (E): -0.873 -0.029 0.674 0.173 0.085 0.297 RESID 69 (V): -1.085 0.074 2.164 -0.589 -0.396 -0.537 RESID 70 (K): 3.610 -0.184 -0.188 0.358 0.162 0.499 RESID 71 (A): -0.757 0.103 1.695 0.081 -0.335 0.160 RESID 72 (A): -1.717 0.092 2.126 -0.155 -0.172 -0.511 RESID 73 (Y): 0.092 0.047 -1.850 -0.277 -0.522 -0.627 RESID 74 (E): 0.350 -0.201 0.746 -0.211 -0.728 0.097 RESID 75 (A): -2.406 0.083 0.554 -0.134 -0.149 -0.017 RESID 76 (A): -0.867 -0.033 1.668 0.344 -1.109 -0.242 RESID 77 (F): -0.300 -0.216 -0.178 0.757 -0.502 0.540 RESID 78 (N): -0.072 0.107 0.190 0.406 0.422 0.104 RESID 79 (N): -3.646 0.142 0.941 -0.450 0.055 -0.377 RESID 80 (A): 0.453 0.215 -0.067 0.156 1.310 -0.252 RESID 81 (F): -0.562 -0.314 -0.293 0.101 0.580 0.939 RESID 82 (N): -1.496 -0.287 0.408 0.145 -0.115 -0.473 RESID 83 (A): -1.007 0.070 1.594 0.400 -0.110 -0.344 RESID 84 (V): 0.995 0.164 1.238 0.212 0.132 0.446 RESID 85 (R): 0.950 -0.156 -0.062 0.903 -0.078 0.553 RESID 86 (N): -2.464 -0.185 0.151 0.480 -0.053 -0.721 RESID 87 (K): -0.531 -0.007 0.524 0.075 -0.745 -0.532 RESID 88 (Y): 1.154 -0.316 0.456 1.595 -0.049 -0.290 RESID 89 (V): 0.838 -0.337 0.559 1.324 -0.049 -0.056 RESID 90 (Q): -2.236 -0.301 0.128 -0.294 -0.300 -0.766 RESID 91 (R): 0.191 -0.071 -0.028 -0.770 -0.017 -0.546 RESID 92 (F): -0.456 -0.487 1.320 0.626 0.120 -0.366 RESID 93 (Q): -0.925 0.246 -0.875 -0.281 0.138 -0.146 RESID 94 (A): -4.825 0.041 -0.167 -0.922 0.433 -0.841 RESID 95 (T): -3.148 -0.082 0.849 0.198 1.068 -0.366 RESID 96 (Y): 2.444 -0.478 0.587 1.299 -0.811 0.367 RESID 97 (N): -1.368 0.026 -0.908 -2.680 -0.475 0.100 RESID 98 (N): 1.624 0.106 -0.157 -1.217 0.539 -0.493 RESID 99 (A): 0.262 0.200 0.709 -1.582 1.171 -0.756 RESID 100 (T): 1.827 -0.319 0.973 0.553 -0.733 0.066 RESID 101 (E): 2.255 0.324 0.269 -1.355 1.121 0.620 RESID 102 (Q): 0.403 0.089 -0.248 -0.655 0.747 -0.208 RESID 103 (E): 2.179 0.225 0.307 -0.596 1.341 0.840 RESID 104 (G): 0.200 ----- 0.364 0.350 ----- -0.459 RESID 105 (K): -0.595 0.212 -0.765 -0.171 1.800 0.638 RESID 106 (T): 0.508 -0.066 -0.646 -1.651 0.799 -0.613 RESID 107 (Y): 5.555 -0.381 1.469 1.933 1.678 0.896 RESID 108 (I): 2.502 -0.380 1.106 0.142 -2.525 0.958 RESID 109 (Q): 1.340 -0.457 -0.177 0.942 -1.697 -0.776 RESID 110 (G): 1.768 ----- 0.096 0.388 ----- 0.344 RESID 111 (E): -0.525 0.239 2.186 -0.983 1.452 -0.118 RESID 112 (T): 1.616 -0.118 0.962 0.538 -1.531 0.398 RESID 113 (P): ----- -0.217 0.052 -0.583 -0.486 ----- RESID 114 (E): -0.748 0.010 -0.543 -0.513 0.783 -0.374 RESID 115 (Q): 1.201 -0.040 0.938 -1.058 0.492 -0.381 RESID 116 (A): 2.837 -0.107 0.403 -0.175 -0.630 0.528 RESID 117 (N): -1.871 0.080 -0.597 -1.579 0.143 -0.156 RESID 118 (A): 2.479 -0.316 -0.110 1.116 -0.107 -0.041 RESID 119 (R): -2.581 -0.073 -0.585 -1.022 -0.204 -0.003 RESID 120 (Y): -0.941 0.098 1.538 -1.535 -0.353 -0.048 RESID 121 (L): 9.066 -0.659 1.240 2.325 1.224 0.607 RESID 122 (K): -3.299 -0.069 1.339 -0.011 1.094 -0.141 RESID 123 (R): 3.249 -0.325 2.059 1.174 -0.902 0.204 RESID 124 (V): 0.569 -0.265 0.860 0.788 0.264 -0.528 RESID 125 (G): 0.856 ----- -0.953 -0.366 ----- 0.030 RESID 126 (A): 2.208 0.284 1.513 0.153 1.075 -0.295 RESID 127 (A): -1.482 -0.311 2.240 0.954 -0.891 0.200 RESID 128 (N): -2.263 -0.220 2.061 0.108 -0.128 -0.038 RESID 129 (N): -2.849 -0.304 2.082 0.077 -1.668 -0.335 RESID 130 (Q): -0.740 -0.395 1.461 1.058 -2.645 -0.336 RESID 131 (N): 0.523 -0.217 0.669 -0.755 -0.714 0.013 RESID 132 (P): ----- -0.221 1.507 0.033 -0.375 ----- RESID 133 (A): -0.120 -0.399 2.253 -0.115 -0.634 -0.058 RESID 134 (A): -1.399 -0.528 0.425 0.508 -0.448 -0.059 RESID 135 (E): -0.760 -0.105 -0.411 -0.439 1.063 -0.481 RESID 136 (D): 6.253 -0.161 -0.617 0.597 0.283 0.214 RESID 137 (K): 0.154 0.012 -0.750 -0.834 0.776 0.674 RESID 138 (G): 2.676 ----- -0.295 0.423 ----- 0.130 RESID 139 (A): -1.650 -0.475 1.122 0.873 0.179 0.469 RESID 140 (T): -1.920 0.039 0.379 0.213 2.210 0.035 RESID 141 (T): -0.618 0.415 -1.059 -2.760 1.461 -0.087 RESID 142 (P): ----- 0.102 0.181 -0.516 0.185 ----- RESID 143 (A): 1.418 -0.011 0.876 0.728 1.918 0.194 RESID 144 (S): -0.449 0.061 0.536 -0.442 0.270 0.033 RESID 145 (K): -2.451 -0.210 1.472 1.106 -0.545 -0.343 RESID 146 (E): 0.493 -0.225 1.015 0.638 0.159 -0.070 RESID 147 (E): -0.390 -0.188 1.642 0.963 0.378 0.191 RESID 148 (A): -4.209 -0.258 1.558 1.119 -0.374 -0.398 RESID 149 (K): 0.071 0.066 2.848 0.153 1.449 -0.642 RESID 150 (K): 0.503 -0.667 2.358 2.372 -2.167 -0.040 RESID 151 (S): 0.070 -0.463 2.574 1.209 -1.513 -0.713 RESID 152 (E): 1.463 -1.015 2.795 1.877 -1.866 -0.491 RESID 153 (A): 0.357 -0.409 2.948 1.520 -1.315 -0.205 RESID 154 (A): -0.602 -0.660 1.881 1.355 -1.286 -0.337 RESID 155 (A): -2.248 -0.848 2.537 1.766 -1.440 -0.194 RESID 156 (K): -1.806 -0.530 2.887 1.402 -1.601 -0.626 RESID 157 (N): -2.512 -0.829 2.072 1.395 -1.740 -0.915 RESID 158 (A): -1.237 -0.981 2.197 1.374 -1.264 -0.621 RESID 159 (G): -1.467 ----- 1.265 0.940 ----- -0.466 RESID 160 (K): 0.058 -0.750 1.314 0.530 -1.589 -0.875 RESID 161 (A): -1.080 -1.065 1.740 0.334 -1.636 -0.431 RESID 162 (A): 0.622 -0.308 0.614 0.666 -0.061 -0.473 RESID 163 (G): -0.751 ----- 0.612 0.580 ----- 0.072 RESID 164 (K): -3.096 -0.324 0.016 0.712 -0.404 -0.432 RESID 165 (A): 2.562 0.050 1.543 -0.437 0.716 0.068 RESID 166 (L): 5.863 -0.307 1.228 -0.532 -1.514 0.165 RESID 167 (P): ----- -0.118 0.735 0.223 1.244 ----- RESID 168 (K): -3.704 -0.020 0.721 -0.616 0.135 0.114 RESID 169 (T): -1.248 -0.145 0.880 0.662 -0.319 0.227 RESID 170 (S): 1.019 0.386 0.220 0.351 0.546 -0.166 RESID 171 (A): 2.830 0.121 -0.006 -0.154 0.197 0.178 RESID 172 (V): 4.611 0.145 0.478 -0.633 2.196 0.316 RESID 173 (K): 3.032 ----- -0.071 1.392 -0.581 0.061 DATA CS_STAT_INFO N RMS: 2.357 ppm Count: 165 Average Difference: 0.106 +/- 2.362 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 180 Average Difference: 0.134 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 172 Average Difference: -0.705 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 172 Average Difference: -0.183 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 161 Average Difference: 0.017 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 165 Average Difference: 0.072 +/- 0.421 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 177.264 -3.649 RESID 2 (A): CA 51.931 51.931 53.336 -1.405 RESID 2 (A): CB 19.336 19.336 19.573 -0.237 RESID 3 (D): N 119.221 119.221 119.929 -0.708 RESID 3 (D): C 176.000 176.000 177.734 -1.734 RESID 3 (D): CA 54.671 54.671 55.047 -0.376 RESID 3 (D): CB 41.168 41.168 41.122 0.046 RESID 3 (D): H 8.604 8.604 8.757 -0.153 RESID 4 (E): N 120.721 120.721 118.597 2.124 RESID 4 (E): HA 4.141 4.141 3.921 0.220 RESID 4 (E): C 176.725 176.725 175.354 1.371 RESID 4 (E): CA 57.192 57.192 57.353 -0.161 RESID 4 (E): CB 30.124 30.124 29.125 0.999 RESID 4 (E): H 8.524 8.524 8.582 -0.058 RESID 5 (A): N 123.768 123.768 121.781 1.987 RESID 5 (A): HA 4.244 4.244 4.076 0.168 RESID 5 (A): C 178.450 178.450 176.154 2.296 RESID 5 (A): CA 52.881 52.881 52.985 -0.104 RESID 5 (A): CB 19.174 19.174 18.628 0.546 RESID 5 (A): H 8.381 8.381 7.999 0.382 RESID 6 (T): N 112.206 112.206 115.791 -3.585 RESID 6 (T): HA 4.186 4.186 4.473 -0.287 RESID 6 (T): C 174.868 174.868 173.955 0.913 RESID 6 (T): CA 62.343 62.343 61.678 0.665 RESID 6 (T): CB 69.818 69.818 69.609 0.209 RESID 6 (T): H 7.993 7.993 8.097 -0.104 RESID 7 (D): N 121.490 121.490 126.304 -4.814 RESID 7 (D): HA 4.480 4.480 4.352 0.128 RESID 7 (D): C 176.571 176.571 174.664 1.907 RESID 7 (D): CA 54.839 54.839 54.853 -0.014 RESID 7 (D): CB 41.138 41.138 41.444 -0.306 RESID 7 (D): H 8.213 8.213 8.529 -0.316 RESID 8 (A): N 123.333 123.333 122.446 0.887 RESID 8 (A): HA 4.162 4.162 4.417 -0.255 RESID 8 (A): C 178.131 178.131 175.828 2.303 RESID 8 (A): CA 53.132 53.132 52.329 0.803 RESID 8 (A): CB 19.049 19.049 19.653 -0.604 RESID 8 (A): H 8.070 8.070 8.277 -0.207 RESID 9 (A): N 120.874 120.874 121.803 -0.929 RESID 9 (A): HA 4.155 4.155 4.548 -0.393 RESID 9 (A): C 178.241 178.241 175.299 2.942 RESID 9 (A): CA 52.936 52.936 52.569 0.367 RESID 9 (A): CB 18.970 18.970 20.470 -1.500 RESID 9 (A): H 8.037 8.037 7.611 0.426 RESID 10 (R): N 118.211 118.211 119.525 -1.314 RESID 10 (R): HA 4.175 4.175 4.440 -0.265 RESID 10 (R): C 176.395 176.395 175.095 1.300 RESID 10 (R): CA 56.349 56.349 55.708 0.641 RESID 10 (R): CB 30.709 30.709 30.573 0.136 RESID 10 (R): H 7.934 7.934 8.520 -0.586 RESID 11 (N): N 118.115 118.115 119.441 -1.326 RESID 11 (N): HA 4.590 4.590 4.572 0.018 RESID 11 (N): C 175.253 175.253 174.618 0.635 RESID 11 (N): CA 53.648 53.648 53.889 -0.241 RESID 11 (N): CB 38.964 38.964 39.142 -0.178 RESID 11 (N): H 8.199 8.199 8.103 0.096 RESID 12 (N): N 118.415 118.415 121.096 -2.681 RESID 12 (N): HA 4.585 4.585 4.475 0.110 RESID 12 (N): C 175.165 175.165 174.460 0.705 RESID 12 (N): CA 53.604 53.604 53.004 0.600 RESID 12 (N): CB 38.813 38.813 39.349 -0.536 RESID 12 (N): H 8.303 8.303 8.261 0.042 RESID 13 (D): N 119.625 119.625 123.298 -3.673 RESID 13 (D): HA 4.481 4.481 4.637 -0.156 RESID 13 (D): C 177.044 177.044 175.857 1.187 RESID 13 (D): CA 54.761 54.761 54.789 -0.028 RESID 13 (D): CB 41.221 41.221 41.309 -0.088 RESID 13 (D): H 8.192 8.192 8.437 -0.245 RESID 14 (G): N 108.182 108.182 110.482 -2.300 RESID 14 (G): C 174.461 174.461 172.850 1.611 RESID 14 (G): CA 45.614 45.614 44.912 0.702 RESID 14 (G): H 8.268 8.268 8.313 -0.045 RESID 15 (A): N 122.474 122.474 125.458 -2.984 RESID 15 (A): HA 4.128 4.128 4.560 -0.432 RESID 15 (A): C 177.988 177.988 177.422 0.566 RESID 15 (A): CA 52.704 52.704 51.289 1.415 RESID 15 (A): CB 19.039 19.039 19.433 -0.394 RESID 15 (A): H 7.961 7.961 8.250 -0.289 RESID 16 (Y): N 118.223 118.223 126.425 -8.202 RESID 16 (Y): HA 4.315 4.315 3.833 0.482 RESID 16 (Y): C 176.132 176.132 175.674 0.458 RESID 16 (Y): CA 58.709 58.709 61.038 -2.329 RESID 16 (Y): CB 38.657 38.657 38.054 0.603 RESID 16 (Y): H 7.961 7.961 8.795 -0.834 RESID 17 (Y): N 119.362 119.362 116.357 3.005 RESID 17 (Y): HA 4.322 4.322 4.647 -0.325 RESID 17 (Y): C 175.747 175.747 174.411 1.336 RESID 17 (Y): CA 58.323 58.323 57.691 0.631 RESID 17 (Y): CB 38.615 38.615 36.996 1.619 RESID 17 (Y): H 7.750 7.750 8.300 -0.550 RESID 18 (L): N 121.587 121.587 117.334 4.253 RESID 18 (L): HA 4.121 4.121 4.646 -0.525 RESID 18 (L): C 177.395 177.395 177.215 0.180 RESID 18 (L): CA 55.495 55.495 55.286 0.209 RESID 18 (L): CB 42.395 42.395 43.604 -1.209 RESID 18 (L): H 7.776 7.776 7.458 0.318 RESID 19 (Q): N 119.410 119.410 113.161 6.249 RESID 19 (Q): HA 4.178 4.178 3.923 0.255 RESID 19 (Q): C 176.571 176.571 175.134 1.437 RESID 19 (Q): CA 56.686 56.686 57.579 -0.893 RESID 19 (Q): CB 29.259 29.259 27.390 1.869 RESID 19 (Q): H 8.078 8.078 8.099 -0.021 RESID 20 (T): N 112.828 112.828 103.888 8.940 RESID 20 (T): HA 4.152 4.152 4.628 -0.476 RESID 20 (T): C 174.703 174.703 173.511 1.192 RESID 20 (T): CA 62.225 62.225 62.443 -0.218 RESID 20 (T): CB 69.588 69.588 70.602 -1.014 RESID 20 (T): H 7.897 7.897 7.681 0.216 RESID 21 (Q): N 120.484 120.484 118.917 1.567 RESID 21 (Q): HA 4.145 4.145 4.373 -0.228 RESID 21 (Q): C 175.747 175.747 176.005 -0.258 RESID 21 (Q): CA 56.269 56.269 55.579 0.690 RESID 21 (Q): CB 28.945 28.945 29.098 -0.152 RESID 21 (Q): H 8.112 8.112 7.977 0.135 RESID 22 (F): N 119.271 119.271 121.127 -1.856 RESID 22 (F): HA 4.661 4.661 4.134 0.527 RESID 22 (F): C 176.274 176.274 174.133 2.141 RESID 22 (F): CA 57.622 57.622 59.814 -2.192 RESID 22 (F): CB 39.955 39.955 37.903 2.052 RESID 22 (F): H 8.001 8.001 8.185 -0.184 RESID 23 (T): N 114.028 114.028 111.276 2.752 RESID 23 (T): HA 4.184 4.184 4.239 -0.055 RESID 23 (T): C 174.659 174.659 173.072 1.587 RESID 23 (T): CA 62.125 62.125 60.947 1.178 RESID 23 (T): CB 69.587 69.587 69.810 -0.223 RESID 23 (T): H 8.236 8.236 7.845 0.391 RESID 24 (N): N 119.156 119.156 121.786 -2.630 RESID 24 (N): HA 4.595 4.595 4.749 -0.154 RESID 24 (N): C 175.769 175.769 174.274 1.495 RESID 24 (N): CA 53.826 53.826 53.891 -0.065 RESID 24 (N): CB 38.564 38.564 39.374 -0.810 RESID 24 (N): H 8.284 8.284 8.109 0.175 RESID 25 (A): N 122.503 122.503 123.925 -1.422 RESID 25 (A): HA 3.974 3.974 4.433 -0.459 RESID 25 (A): C 178.549 178.549 177.489 1.060 RESID 25 (A): CA 54.516 54.516 52.698 1.818 RESID 25 (A): CB 18.887 18.887 20.165 -1.278 RESID 25 (A): H 8.131 8.131 8.092 0.039 RESID 26 (D): N 116.807 116.807 119.704 -2.897 RESID 26 (D): HA 4.348 4.348 4.410 -0.062 RESID 26 (D): C 178.736 178.736 178.081 0.655 RESID 26 (D): CA 56.785 56.785 56.956 -0.171 RESID 26 (D): CB 40.350 40.350 40.567 -0.217 RESID 26 (D): H 8.246 8.246 8.868 -0.622 RESID 27 (K): N 119.106 119.106 116.773 2.333 RESID 27 (K): HA 4.065 4.065 4.213 -0.148 RESID 27 (K): C 179.450 179.450 178.708 0.742 RESID 27 (K): CA 58.443 58.443 58.630 -0.187 RESID 27 (K): CB 32.115 32.115 32.138 -0.023 RESID 27 (K): H 7.906 7.906 8.225 -0.319 RESID 28 (V): N 120.261 120.261 120.605 -0.344 RESID 28 (V): HA 2.804 2.804 3.773 -0.969 RESID 28 (V): C 177.285 177.285 177.892 -0.607 RESID 28 (V): CA 65.637 65.637 66.743 -1.106 RESID 28 (V): CB 31.040 31.040 31.591 -0.551 RESID 28 (V): H 7.838 7.838 7.220 0.618 RESID 29 (N): N 117.992 117.992 118.021 -0.029 RESID 29 (N): HA 4.314 4.314 4.322 -0.008 RESID 29 (N): C 178.845 178.845 177.324 1.521 RESID 29 (N): CA 56.448 56.448 56.756 -0.308 RESID 29 (N): CB 37.787 37.787 38.393 -0.606 RESID 29 (N): H 8.139 8.139 8.766 -0.627 RESID 30 (E): N 121.014 121.014 119.892 1.122 RESID 30 (E): HA 4.055 4.055 3.956 0.099 RESID 30 (E): C 178.175 178.175 178.928 -0.753 RESID 30 (E): CA 59.604 59.604 59.547 0.057 RESID 30 (E): CB 29.761 29.761 29.611 0.150 RESID 30 (E): H 7.910 7.910 7.794 0.116 RESID 31 (Y): N 121.437 121.437 120.712 0.725 RESID 31 (Y): HA 4.245 4.245 4.046 0.199 RESID 31 (Y): C 178.867 178.867 177.923 0.944 RESID 31 (Y): CA 61.653 61.653 61.270 0.383 RESID 31 (Y): CB 38.812 38.812 38.328 0.484 RESID 31 (Y): H 7.610 7.610 7.786 -0.176 RESID 32 (L): N 118.315 118.315 119.001 -0.686 RESID 32 (L): HA 3.659 3.659 3.834 -0.175 RESID 32 (L): C 180.153 180.153 178.425 1.728 RESID 32 (L): CA 57.725 57.725 57.634 0.091 RESID 32 (L): CB 41.548 41.548 41.674 -0.126 RESID 32 (L): H 8.579 8.579 8.313 0.266 RESID 33 (A): N 121.314 121.314 119.411 1.903 RESID 33 (A): HA 4.114 4.114 4.029 0.085 RESID 33 (A): C 181.548 181.548 180.058 1.490 RESID 33 (A): CA 55.039 55.039 54.729 0.310 RESID 33 (A): CB 17.734 17.734 18.498 -0.764 RESID 33 (A): H 7.953 7.953 8.371 -0.418 RESID 34 (Q): N 117.231 117.231 119.698 -2.467 RESID 34 (Q): HA 3.901 3.901 4.046 -0.145 RESID 34 (Q): C 177.615 177.615 177.831 -0.216 RESID 34 (Q): CA 57.749 57.749 58.392 -0.643 RESID 34 (Q): CB 28.378 28.378 29.046 -0.667 RESID 34 (Q): H 8.070 8.070 7.889 0.181 RESID 35 (H): N 111.918 111.918 116.412 -4.494 RESID 35 (H): HA 4.732 4.732 4.605 0.127 RESID 35 (H): C 173.934 173.934 175.238 -1.304 RESID 35 (H): CA 55.347 55.347 53.837 1.510 RESID 35 (H): CB 28.086 28.086 28.362 -0.276 RESID 35 (H): H 7.256 7.256 8.191 -0.935 RESID 36 (D): N 121.473 121.473 120.038 1.435 RESID 36 (D): HA 4.121 4.121 4.474 -0.353 RESID 36 (D): C 177.164 177.164 178.090 -0.926 RESID 36 (D): CA 59.222 59.222 57.718 1.504 RESID 36 (D): CB 43.886 43.886 40.451 3.435 RESID 36 (D): H 7.094 7.094 7.450 -0.356 RESID 37 (G): N 103.875 103.875 108.138 -4.263 RESID 37 (G): C 177.395 177.395 175.698 1.697 RESID 37 (G): CA 47.485 47.485 46.934 0.551 RESID 37 (G): H 8.736 8.736 8.521 0.215 RESID 38 (E): N 122.558 122.558 121.798 0.760 RESID 38 (E): HA 4.074 4.074 4.021 0.053 RESID 38 (E): C 179.417 179.417 178.601 0.816 RESID 38 (E): CA 59.354 59.354 58.684 0.670 RESID 38 (E): CB 29.799 29.799 29.353 0.446 RESID 38 (E): H 7.783 7.783 8.067 -0.284 RESID 39 (I): N 121.413 121.413 119.523 1.890 RESID 39 (I): HA 3.246 3.246 3.270 -0.024 RESID 39 (I): C 178.417 178.417 177.389 1.028 RESID 39 (I): CA 65.046 65.046 65.534 -0.488 RESID 39 (I): CB 37.715 37.715 37.623 0.092 RESID 39 (I): H 8.047 8.047 8.070 -0.023 RESID 40 (R): N 117.064 117.064 120.308 -3.244 RESID 40 (R): HA 3.969 3.969 2.972 0.997 RESID 40 (R): C 179.021 179.021 178.294 0.727 RESID 40 (R): CA 60.849 60.849 59.157 1.692 RESID 40 (R): CB 29.979 29.979 29.922 0.057 RESID 40 (R): H 8.510 8.510 7.959 0.551 RESID 41 (A): N 120.884 120.884 120.868 0.016 RESID 41 (A): HA 4.117 4.117 3.954 0.163 RESID 41 (A): C 180.823 180.823 179.391 1.432 RESID 41 (A): CA 55.068 55.068 55.027 0.041 RESID 41 (A): CB 18.045 18.045 17.843 0.202 RESID 41 (A): H 7.915 7.915 8.067 -0.152 RESID 42 (E): N 118.623 118.623 119.329 -0.706 RESID 42 (E): HA 4.024 4.024 3.954 0.070 RESID 42 (E): C 180.285 180.285 178.895 1.390 RESID 42 (E): CA 59.843 59.843 59.087 0.756 RESID 42 (E): CB 29.767 29.767 29.525 0.242 RESID 42 (E): H 7.933 7.933 7.981 -0.048 RESID 43 (A): N 122.509 122.509 120.622 1.887 RESID 43 (A): HA 3.763 3.763 4.101 -0.338 RESID 43 (A): C 178.357 178.357 179.576 -1.219 RESID 43 (A): CA 55.406 55.406 54.376 1.030 RESID 43 (A): CB 17.269 17.269 18.351 -1.082 RESID 43 (A): H 8.434 8.434 7.879 0.555 RESID 44 (A): N 114.523 114.523 120.542 -6.019 RESID 44 (A): HA 4.188 4.188 4.268 -0.080 RESID 44 (A): C 177.416 177.416 178.001 -0.585 RESID 44 (A): CA 53.799 53.799 53.967 -0.168 RESID 44 (A): CB 18.670 18.670 18.744 -0.074 RESID 44 (A): H 7.932 7.932 7.790 0.142 RESID 45 (A): N 115.713 115.713 119.203 -3.490 RESID 45 (A): HA 4.235 4.235 4.513 -0.278 RESID 45 (A): C 177.641 177.641 176.882 0.759 RESID 45 (A): CA 51.118 51.118 51.420 -0.303 RESID 45 (A): CB 19.204 19.204 18.950 0.254 RESID 45 (A): H 7.090 7.090 7.619 -0.529 RESID 46 (D): N 123.519 123.519 120.613 2.906 RESID 46 (D): HA 4.644 4.644 4.941 -0.297 RESID 46 (D): C 175.984 175.984 175.211 0.773 RESID 46 (D): CA 52.811 52.811 51.651 1.160 RESID 46 (D): CB 43.436 43.436 41.424 2.012 RESID 46 (D): H 7.418 7.418 7.456 -0.038 RESID 47 (P): HA 4.119 4.119 4.355 -0.236 RESID 47 (P): C 179.417 179.417 177.630 1.787 RESID 47 (P): CA 65.717 65.717 65.313 0.404 RESID 47 (P): CB 32.289 32.289 31.960 0.329 RESID 48 (A): N 119.935 119.935 122.308 -2.373 RESID 48 (A): HA 4.208 4.208 4.173 0.035 RESID 48 (A): C 181.410 181.410 179.668 1.742 RESID 48 (A): CA 55.188 55.188 54.663 0.525 RESID 48 (A): CB 18.165 18.165 18.280 -0.115 RESID 48 (A): H 8.562 8.562 8.288 0.274 RESID 49 (V): N 121.702 121.702 118.689 3.013 RESID 49 (V): HA 3.459 3.459 3.867 -0.408 RESID 49 (V): C 177.604 177.604 178.188 -0.584 RESID 49 (V): CA 66.655 66.655 65.374 1.282 RESID 49 (V): CB 31.400 31.400 31.516 -0.116 RESID 49 (V): H 7.719 7.719 7.912 -0.193 RESID 50 (V): N 120.070 120.070 118.565 1.505 RESID 50 (V): HA 3.598 3.598 3.789 -0.191 RESID 50 (V): C 180.131 180.131 177.551 2.580 RESID 50 (V): CA 66.686 66.686 66.148 0.538 RESID 50 (V): CB 32.437 32.437 30.431 2.006 RESID 50 (V): H 8.386 8.386 8.126 0.260 RESID 51 (A): N 120.237 120.237 122.444 -2.207 RESID 51 (A): HA 4.183 4.183 4.056 0.127 RESID 51 (A): C 180.713 180.713 179.223 1.490 RESID 51 (A): CA 55.171 55.171 55.161 0.010 RESID 51 (A): CB 18.139 18.139 17.961 0.178 RESID 51 (A): H 7.875 7.875 8.121 -0.246 RESID 52 (A): N 121.575 121.575 121.484 0.091 RESID 52 (A): HA 4.192 4.192 3.920 0.272 RESID 52 (A): C 181.021 181.021 179.357 1.664 RESID 52 (A): CA 54.992 54.992 55.466 -0.474 RESID 52 (A): CB 18.272 18.272 18.397 -0.125 RESID 52 (A): H 7.869 7.869 8.103 -0.234 RESID 53 (K): N 122.648 122.648 119.470 3.178 RESID 53 (K): HA 3.598 3.598 3.811 -0.213 RESID 53 (K): C 177.472 177.472 178.538 -1.066 RESID 53 (K): CA 57.958 57.958 58.836 -0.878 RESID 53 (K): CB 32.140 32.140 32.227 -0.087 RESID 53 (K): H 9.412 9.412 8.164 1.248 RESID 54 (A): N 120.764 120.764 121.220 -0.456 RESID 54 (A): HA 4.112 4.112 4.066 0.046 RESID 54 (A): C 181.109 181.109 179.518 1.591 RESID 54 (A): CA 55.138 55.138 54.761 0.377 RESID 54 (A): CB 17.587 17.587 18.089 -0.502 RESID 54 (A): H 7.955 7.955 7.916 0.039 RESID 55 (A): N 118.857 118.857 120.592 -1.735 RESID 55 (A): HA 4.028 4.028 4.038 -0.010 RESID 55 (A): C 179.977 179.977 179.573 0.404 RESID 55 (A): CA 54.770 54.770 54.306 0.464 RESID 55 (A): CB 17.872 17.872 19.100 -1.228 RESID 55 (A): H 7.454 7.454 7.957 -0.503 RESID 56 (L): N 119.374 119.374 119.218 0.156 RESID 56 (L): HA 3.925 3.925 3.990 -0.065 RESID 56 (L): C 178.560 178.560 177.646 0.914 RESID 56 (L): CA 57.096 57.096 57.395 -0.299 RESID 56 (L): CB 42.435 42.435 41.713 0.722 RESID 56 (L): H 7.444 7.444 8.218 -0.774 RESID 57 (D): N 117.939 117.939 117.727 0.212 RESID 57 (D): HA 4.269 4.269 4.507 -0.238 RESID 57 (D): C 177.197 177.197 176.147 1.050 RESID 57 (D): CA 56.512 56.512 55.436 1.076 RESID 57 (D): CB 40.248 40.248 41.595 -1.347 RESID 57 (D): H 8.571 8.571 7.913 0.658 RESID 58 (A): N 118.195 118.195 121.034 -2.839 RESID 58 (A): HA 4.289 4.289 4.482 -0.193 RESID 58 (A): C 177.791 177.791 178.123 -0.332 RESID 58 (A): CA 52.388 52.388 53.139 -0.751 RESID 58 (A): CB 19.512 19.512 21.343 -1.831 RESID 58 (A): H 7.130 7.130 7.889 -0.759 RESID 59 (V): N 116.828 116.828 114.197 2.631 RESID 59 (V): HA 4.257 4.257 4.383 -0.126 RESID 59 (V): C 175.121 175.121 175.222 -0.101 RESID 59 (V): CA 61.509 61.509 60.300 1.209 RESID 59 (V): CB 33.248 33.248 31.392 1.856 RESID 59 (V): H 7.439 7.439 7.537 -0.098 RESID 60 (E): N 123.427 123.427 122.112 1.315 RESID 60 (E): HA 4.213 4.213 4.332 -0.119 RESID 60 (E): C 178.076 178.076 177.200 0.876 RESID 60 (E): CA 56.537 56.537 57.033 -0.496 RESID 60 (E): CB 30.744 30.744 29.916 0.828 RESID 60 (E): H 8.357 8.357 7.768 0.589 RESID 61 (G): N 110.054 110.054 105.896 4.158 RESID 61 (G): C 175.055 175.055 174.260 0.795 RESID 61 (G): CA 46.225 46.225 44.813 1.412 RESID 61 (G): H 8.602 8.602 8.590 0.012 RESID 62 (G): N 108.000 108.000 107.185 0.815 RESID 62 (G): C 174.824 174.824 174.720 0.104 RESID 62 (G): CA 45.087 45.087 44.258 0.830 RESID 62 (G): H 7.848 7.848 7.779 0.069 RESID 63 (S): N 114.523 114.523 115.010 -0.487 RESID 63 (S): HA 4.418 4.418 4.313 0.105 RESID 63 (S): C 176.780 176.780 176.359 0.421 RESID 63 (S): CA 58.663 58.663 58.128 0.535 RESID 63 (S): CB 64.310 64.310 64.282 0.028 RESID 63 (S): H 7.806 7.806 7.623 0.183 RESID 64 (H): HA 4.446 4.446 4.455 -0.009 RESID 64 (H): C 175.604 175.604 176.144 -0.540 RESID 64 (H): CA 58.333 58.333 59.014 -0.681 RESID 64 (H): CB 28.833 28.833 29.994 -1.161 RESID 65 (N): N 114.784 114.784 115.096 -0.312 RESID 65 (N): HA 4.789 4.789 4.998 -0.209 RESID 65 (N): C 175.329 175.329 175.470 -0.141 RESID 65 (N): CA 53.019 53.019 53.157 -0.138 RESID 65 (N): CB 38.141 38.141 38.474 -0.333 RESID 65 (N): H 8.389 8.389 8.551 -0.162 RESID 66 (Y): N 120.287 120.287 122.789 -2.502 RESID 66 (Y): HA 3.748 3.748 4.204 -0.456 RESID 66 (Y): C 176.527 176.527 177.321 -0.794 RESID 66 (Y): CA 62.672 62.672 61.932 0.740 RESID 66 (Y): CB 38.904 38.904 38.414 0.490 RESID 66 (Y): H 7.662 7.662 8.047 -0.385 RESID 67 (G): N 103.685 103.685 105.163 -1.478 RESID 67 (G): C 177.252 177.252 176.084 1.168 RESID 67 (G): CA 47.363 47.363 47.186 0.177 RESID 67 (G): H 8.668 8.668 8.744 -0.076 RESID 68 (E): N 121.489 121.489 122.427 -0.938 RESID 68 (E): HA 4.047 4.047 4.119 -0.072 RESID 68 (E): C 179.516 179.516 179.108 0.408 RESID 68 (E): CA 59.342 59.342 59.514 -0.172 RESID 68 (E): CB 29.630 29.630 29.673 -0.043 RESID 68 (E): H 7.883 7.883 7.597 0.286 RESID 69 (V): N 119.841 119.841 116.999 2.842 RESID 69 (V): HA 3.759 3.759 3.628 0.131 RESID 69 (V): C 179.768 179.768 177.688 2.080 RESID 69 (V): CA 65.695 65.695 66.521 -0.826 RESID 69 (V): CB 31.470 31.470 31.236 0.234 RESID 69 (V): H 7.784 7.784 8.211 -0.427 RESID 70 (K): N 123.640 123.640 120.636 3.004 RESID 70 (K): HA 3.869 3.869 3.908 -0.039 RESID 70 (K): C 178.263 178.263 178.162 0.101 RESID 70 (K): CA 60.013 60.013 58.440 1.573 RESID 70 (K): CB 32.220 32.220 31.453 0.767 RESID 70 (K): H 8.674 8.674 8.193 0.481 RESID 71 (A): N 120.115 120.115 121.185 -1.070 RESID 71 (A): HA 4.108 4.108 4.074 0.034 RESID 71 (A): C 181.044 181.044 179.745 1.299 RESID 71 (A): CA 55.051 55.051 55.075 -0.024 RESID 71 (A): CB 17.915 17.915 18.009 -0.094 RESID 71 (A): H 7.993 7.993 7.943 0.050 RESID 72 (A): N 120.161 120.161 121.227 -1.066 RESID 72 (A): HA 4.127 4.127 4.051 0.076 RESID 72 (A): C 181.120 181.120 179.210 1.910 RESID 72 (A): CA 54.873 54.873 54.623 0.250 RESID 72 (A): CB 17.974 17.974 18.517 -0.543 RESID 72 (A): H 7.849 7.849 8.125 -0.276 RESID 73 (Y): N 120.300 120.300 120.964 -0.664 RESID 73 (Y): HA 4.152 4.152 4.131 0.021 RESID 73 (Y): C 176.011 176.011 178.012 -2.001 RESID 73 (Y): CA 61.419 61.419 61.172 0.247 RESID 73 (Y): CB 37.911 37.911 38.433 -0.522 RESID 73 (Y): H 7.766 7.766 8.313 -0.547 RESID 74 (E): N 118.837 118.837 118.424 0.413 RESID 74 (E): HA 3.505 3.505 3.805 -0.300 RESID 74 (E): C 179.329 179.329 178.789 0.540 RESID 74 (E): CA 59.521 59.521 59.572 -0.051 RESID 74 (E): CB 28.934 28.934 29.439 -0.505 RESID 74 (E): H 8.403 8.403 8.427 -0.024 RESID 75 (A): N 119.568 119.568 121.800 -2.232 RESID 75 (A): HA 4.102 4.102 4.033 0.069 RESID 75 (A): C 180.230 180.230 179.805 0.425 RESID 75 (A): CA 55.079 55.079 55.176 -0.097 RESID 75 (A): CB 17.973 17.973 18.157 -0.184 RESID 75 (A): H 8.164 8.164 8.191 -0.027 RESID 76 (A): N 120.251 120.251 120.797 -0.546 RESID 76 (A): HA 4.019 4.019 4.059 -0.040 RESID 76 (A): C 180.922 180.922 179.235 1.687 RESID 76 (A): CA 55.079 55.079 54.783 0.296 RESID 76 (A): CB 17.210 17.210 18.481 -1.271 RESID 76 (A): H 7.789 7.789 8.111 -0.322 RESID 77 (F): N 119.554 119.554 120.556 -1.002 RESID 77 (F): HA 3.708 3.708 3.996 -0.288 RESID 77 (F): C 176.659 176.659 177.051 -0.392 RESID 77 (F): CA 62.432 62.432 60.353 2.079 RESID 77 (F): CB 38.440 38.440 38.762 -0.322 RESID 77 (F): H 8.973 8.973 8.089 0.884 RESID 78 (N): N 117.251 117.251 117.022 0.229 RESID 78 (N): HA 4.269 4.269 4.102 0.167 RESID 78 (N): C 177.890 177.890 177.713 0.177 RESID 78 (N): CA 56.710 56.710 56.215 0.494 RESID 78 (N): CB 38.200 38.200 37.728 0.472 RESID 78 (N): H 8.570 8.570 8.385 0.185 RESID 79 (N): N 116.886 116.886 120.656 -3.770 RESID 79 (N): HA 4.403 4.403 4.372 0.031 RESID 79 (N): C 177.944 177.944 177.160 0.784 RESID 79 (N): CA 56.388 56.388 56.784 -0.396 RESID 79 (N): CB 38.474 38.474 38.515 -0.041 RESID 79 (N): H 8.024 8.024 8.450 -0.426 RESID 80 (A): N 122.968 122.968 122.456 0.512 RESID 80 (A): HA 4.150 4.150 4.049 0.101 RESID 80 (A): C 179.021 179.021 179.370 -0.349 RESID 80 (A): CA 55.167 55.167 54.937 0.230 RESID 80 (A): CB 19.622 19.622 18.360 1.262 RESID 80 (A): H 7.822 7.822 8.212 -0.390 RESID 81 (F): N 118.985 118.985 119.672 -0.687 RESID 81 (F): HA 3.524 3.524 4.033 -0.509 RESID 81 (F): C 176.967 176.967 177.665 -0.698 RESID 81 (F): CA 61.517 61.517 60.756 0.761 RESID 81 (F): CB 39.290 39.290 38.651 0.638 RESID 81 (F): H 9.153 9.153 8.218 0.935 RESID 82 (N): N 115.838 115.838 117.196 -1.358 RESID 82 (N): HA 4.117 4.117 4.343 -0.226 RESID 82 (N): C 177.549 177.549 177.530 0.019 RESID 82 (N): CA 56.567 56.567 56.725 -0.158 RESID 82 (N): CB 38.339 38.339 38.657 -0.318 RESID 82 (N): H 8.107 8.107 8.670 -0.563 RESID 83 (A): N 121.943 121.943 123.010 -1.067 RESID 83 (A): HA 4.124 4.124 4.016 0.108 RESID 83 (A): C 181.340 181.340 179.114 2.226 RESID 83 (A): CA 55.554 55.554 55.219 0.335 RESID 83 (A): CB 18.162 18.162 18.669 -0.507 RESID 83 (A): H 7.657 7.657 7.957 -0.300 RESID 84 (V): N 120.288 120.288 119.530 0.758 RESID 84 (V): HA 3.581 3.581 3.639 -0.058 RESID 84 (V): C 178.747 178.747 178.092 0.655 RESID 84 (V): CA 66.871 66.871 66.760 0.111 RESID 84 (V): CB 31.289 31.289 31.661 -0.372 RESID 84 (V): H 8.543 8.543 8.457 0.086 RESID 85 (R): N 120.392 120.392 118.531 1.861 RESID 85 (R): HA 3.524 3.524 3.992 -0.468 RESID 85 (R): C 178.340 178.340 178.258 0.082 RESID 85 (R): CA 60.834 60.834 59.828 1.006 RESID 85 (R): CB 29.877 29.877 29.545 0.332 RESID 85 (R): H 8.720 8.720 8.457 0.263 RESID 86 (N): N 115.109 115.109 119.289 -4.180 RESID 86 (N): HA 4.349 4.349 4.551 -0.202 RESID 86 (N): C 177.923 177.923 177.492 0.431 RESID 86 (N): CA 56.539 56.539 56.491 0.048 RESID 86 (N): CB 38.013 38.013 38.607 -0.594 RESID 86 (N): H 7.892 7.892 8.227 -0.335 RESID 87 (K): N 120.739 120.739 121.157 -0.418 RESID 87 (K): HA 4.061 4.061 4.069 -0.008 RESID 87 (K): C 179.724 179.724 178.810 0.914 RESID 87 (K): CA 59.869 59.869 59.546 0.323 RESID 87 (K): CB 31.714 31.714 32.457 -0.743 RESID 87 (K): H 7.687 7.687 8.219 -0.532 RESID 88 (Y): N 120.461 120.461 118.993 1.468 RESID 88 (Y): HA 3.998 3.998 4.351 -0.353 RESID 88 (Y): C 178.911 178.911 178.183 0.728 RESID 88 (Y): CA 62.794 62.794 62.031 0.763 RESID 88 (Y): CB 38.270 38.270 38.518 -0.248 RESID 88 (Y): H 8.418 8.418 8.513 -0.095 RESID 89 (V): N 120.906 120.906 118.508 2.398 RESID 89 (V): HA 3.460 3.460 3.566 -0.106 RESID 89 (V): C 178.153 178.153 177.615 0.538 RESID 89 (V): CA 67.787 67.787 66.037 1.750 RESID 89 (V): CB 31.781 31.781 31.785 -0.004 RESID 89 (V): H 8.651 8.651 8.328 0.323 RESID 90 (Q): N 117.370 117.370 119.450 -2.080 RESID 90 (Q): HA 3.946 3.946 3.994 -0.048 RESID 90 (Q): C 179.230 179.230 178.851 0.379 RESID 90 (Q): CA 59.095 59.095 59.569 -0.474 RESID 90 (Q): CB 28.013 28.013 28.512 -0.499 RESID 90 (Q): H 7.920 7.920 8.089 -0.169 RESID 91 (R): N 119.216 119.216 118.545 0.671 RESID 91 (R): HA 3.935 3.935 3.992 -0.057 RESID 91 (R): C 178.845 178.845 178.539 0.306 RESID 91 (R): CA 59.041 59.041 59.334 -0.293 RESID 91 (R): CB 30.174 30.174 30.196 -0.022 RESID 91 (R): H 7.842 7.842 8.028 -0.186 RESID 92 (F): N 120.877 120.877 119.763 1.114 RESID 92 (F): HA 3.672 3.672 4.002 -0.330 RESID 92 (F): C 177.890 177.890 177.620 0.270 RESID 92 (F): CA 61.095 61.095 60.718 0.377 RESID 92 (F): CB 38.939 38.939 38.584 0.355 RESID 92 (F): H 8.154 8.154 7.982 0.172 RESID 93 (Q): N 116.618 116.618 118.060 -1.442 RESID 93 (Q): HA 3.816 3.816 3.707 0.109 RESID 93 (Q): C 177.769 177.769 178.291 -0.522 RESID 93 (Q): CA 57.915 57.915 58.112 -0.197 RESID 93 (Q): CB 28.344 28.344 28.152 0.192 RESID 93 (Q): H 8.371 8.371 8.401 -0.030 RESID 94 (A): N 119.167 119.167 122.536 -3.369 RESID 94 (A): HA 4.081 4.081 4.024 0.057 RESID 94 (A): C 179.065 179.065 176.947 2.118 RESID 94 (A): CA 53.947 53.947 54.255 -0.309 RESID 94 (A): CB 18.723 18.723 18.321 0.402 RESID 94 (A): H 7.665 7.665 8.030 -0.365 RESID 95 (T): N 109.028 109.028 109.210 -0.182 RESID 95 (T): HA 4.022 4.022 4.359 -0.337 RESID 95 (T): C 175.022 175.022 174.318 0.704 RESID 95 (T): CA 63.130 63.130 61.047 2.083 RESID 95 (T): CB 69.716 69.716 69.391 0.326 RESID 95 (T): H 7.414 7.414 7.261 0.153 RESID 96 (Y): N 120.700 120.700 119.939 0.761 RESID 96 (Y): HA 4.173 4.173 4.439 -0.266 RESID 96 (Y): C 175.758 175.758 175.308 0.450 RESID 96 (Y): CA 58.662 58.662 58.038 0.624 RESID 96 (Y): CB 38.425 38.425 38.865 -0.440 RESID 96 (Y): H 7.593 7.593 7.409 0.184 RESID 97 (N): N 118.895 118.895 118.243 0.652 RESID 97 (N): HA 4.495 4.495 4.555 -0.060 RESID 97 (N): C 174.879 174.879 175.280 -0.401 RESID 97 (N): CA 53.038 53.038 54.045 -1.008 RESID 97 (N): CB 38.883 38.883 38.941 -0.057 RESID 97 (N): H 7.880 7.880 7.819 0.061 RESID 98 (N): N 118.142 118.142 115.201 2.941 RESID 98 (N): HA 4.517 4.517 4.359 0.158 RESID 98 (N): C 175.242 175.242 174.150 1.092 RESID 98 (N): CA 53.241 53.241 53.902 -0.661 RESID 98 (N): CB 38.891 38.891 39.045 -0.154 RESID 98 (N): H 8.049 8.049 7.822 0.227 RESID 99 (A): N 123.158 123.158 121.200 1.958 RESID 99 (A): HA 4.221 4.221 3.841 0.380 RESID 99 (A): C 178.318 178.318 176.197 2.121 RESID 99 (A): CA 53.033 53.033 53.569 -0.536 RESID 99 (A): CB 19.190 19.190 18.303 0.887 RESID 99 (A): H 8.074 8.074 8.686 -0.612 RESID 100 (T): N 111.603 111.603 109.811 1.792 RESID 100 (T): HA 4.185 4.185 3.862 0.323 RESID 100 (T): C 175.165 175.165 174.233 0.932 RESID 100 (T): CA 62.241 62.241 62.485 -0.244 RESID 100 (T): CB 69.704 69.704 67.991 1.713 RESID 100 (T): H 7.962 7.962 8.103 -0.141 RESID 101 (E): N 121.750 121.750 123.367 -1.617 RESID 101 (E): HA 4.189 4.189 4.280 -0.091 RESID 101 (E): C 176.802 176.802 176.025 0.777 RESID 101 (E): CA 56.896 56.896 57.517 -0.621 RESID 101 (E): CB 30.091 30.091 30.634 -0.542 RESID 101 (E): H 8.222 8.222 8.716 -0.494 RESID 102 (Q): N 119.603 119.603 117.648 1.955 RESID 102 (Q): HA 4.151 4.151 4.420 -0.269 RESID 102 (Q): C 176.318 176.318 175.013 1.305 RESID 102 (Q): CA 56.038 56.038 55.198 0.840 RESID 102 (Q): CB 29.479 29.479 29.311 0.168 RESID 102 (Q): H 8.223 8.223 8.331 -0.108 RESID 103 (E): N 120.937 120.937 119.097 1.840 RESID 103 (E): HA 4.139 4.139 4.228 -0.089 RESID 103 (E): C 177.252 177.252 177.745 -0.493 RESID 103 (E): CA 57.052 57.052 56.898 0.154 RESID 103 (E): CB 30.312 30.312 30.080 0.232 RESID 103 (E): H 8.300 8.300 7.715 0.585 RESID 104 (G): N 108.984 108.984 107.978 1.006 RESID 104 (G): C 174.319 174.319 173.333 0.986 RESID 104 (G): CA 45.491 45.491 45.544 -0.053 RESID 104 (G): H 8.362 8.362 8.589 -0.227 RESID 105 (K): N 119.978 119.978 117.662 2.316 RESID 105 (K): HA 4.265 4.265 4.279 -0.014 RESID 105 (K): C 176.714 176.714 175.667 1.047 RESID 105 (K): CA 56.271 56.271 55.262 1.009 RESID 105 (K): CB 33.275 33.275 33.245 0.030 RESID 105 (K): H 7.994 7.994 7.523 0.471 RESID 106 (T): N 114.432 114.432 112.177 2.255 RESID 106 (T): HA 4.205 4.205 4.365 -0.160 RESID 106 (T): C 174.055 174.055 173.545 0.510 RESID 106 (T): CA 61.841 61.841 61.970 -0.129 RESID 106 (T): CB 69.768 69.768 68.917 0.851 RESID 106 (T): H 8.030 8.030 7.719 0.311 RESID 107 (Y): N 122.272 122.272 118.496 3.776 RESID 107 (Y): HA 4.506 4.506 4.784 -0.278 RESID 107 (Y): C 175.340 175.340 173.977 1.363 RESID 107 (Y): CA 57.651 57.651 55.906 1.745 RESID 107 (Y): CB 39.115 39.115 36.879 2.236 RESID 107 (Y): H 8.157 8.157 7.481 0.676 RESID 108 (I): N 123.219 123.219 121.634 1.585 RESID 108 (I): HA 3.988 3.988 4.399 -0.411 RESID 108 (I): C 175.857 175.857 175.741 0.116 RESID 108 (I): CA 60.583 60.583 60.854 -0.271 RESID 108 (I): CB 39.016 39.016 41.092 -2.076 RESID 108 (I): H 8.039 8.039 7.661 0.378 RESID 109 (Q): N 124.364 124.364 123.784 0.580 RESID 109 (Q): HA 4.105 4.105 4.511 -0.406 RESID 109 (Q): C 176.494 176.494 175.932 0.562 RESID 109 (Q): CA 56.295 56.295 55.534 0.761 RESID 109 (Q): CB 29.114 29.114 28.703 0.411 RESID 109 (Q): H 8.351 8.351 8.656 -0.305 RESID 110 (G): N 110.412 110.412 111.523 -1.111 RESID 110 (G): C 173.945 173.945 174.046 -0.101 RESID 110 (G): CA 45.280 45.280 45.479 -0.199 RESID 110 (G): H 8.393 8.393 8.503 -0.110 RESID 111 (E): N 119.844 119.844 119.505 0.339 RESID 111 (E): HA 4.364 4.364 4.499 -0.135 RESID 111 (E): C 176.835 176.835 174.324 2.511 RESID 111 (E): CA 56.102 56.102 56.278 -0.176 RESID 111 (E): CB 31.042 31.042 32.095 -1.053 RESID 111 (E): H 8.048 8.048 8.425 -0.377 RESID 112 (T): N 115.918 115.918 115.796 0.122 RESID 112 (T): HA 4.542 4.542 4.924 -0.382 RESID 112 (T): C 173.604 173.604 174.089 -0.485 RESID 112 (T): CA 59.839 59.839 58.701 1.138 RESID 112 (T): CB 68.958 68.958 69.032 -0.074 RESID 112 (T): H 8.316 8.316 8.145 0.171 RESID 113 (P): HA 4.245 4.245 4.408 -0.163 RESID 113 (P): C 178.355 178.355 177.556 0.799 RESID 113 (P): CA 64.445 64.445 65.227 -0.782 RESID 113 (P): CB 31.900 31.900 32.009 -0.109 RESID 114 (E): N 117.729 117.729 118.299 -0.570 RESID 114 (E): HA 4.044 4.044 4.229 -0.185 RESID 114 (E): C 178.505 178.505 178.555 -0.050 RESID 114 (E): CA 58.862 58.862 58.306 0.556 RESID 114 (E): CB 29.464 29.464 29.207 0.257 RESID 114 (E): H 8.486 8.486 8.706 -0.220 RESID 115 (Q): N 120.000 120.000 119.833 0.167 RESID 115 (Q): HA 4.073 4.073 4.053 0.020 RESID 115 (Q): C 177.747 177.747 178.136 -0.389 RESID 115 (Q): CA 57.373 57.373 59.055 -1.682 RESID 115 (Q): CB 28.959 28.959 28.422 0.537 RESID 115 (Q): H 7.950 7.950 8.316 -0.366 RESID 116 (A): N 123.137 123.137 120.207 2.930 RESID 116 (A): HA 4.054 4.054 4.027 0.027 RESID 116 (A): C 179.219 179.219 179.453 -0.234 RESID 116 (A): CA 54.150 54.150 55.053 -0.903 RESID 116 (A): CB 18.688 18.688 18.087 0.601 RESID 116 (A): H 8.308 8.308 7.963 0.345 RESID 117 (N): N 115.870 115.870 116.527 -0.657 RESID 117 (N): HA 4.493 4.493 4.542 -0.049 RESID 117 (N): C 176.252 176.252 177.504 -1.252 RESID 117 (N): CA 54.662 54.662 55.862 -1.200 RESID 117 (N): CB 38.772 38.772 38.521 0.251 RESID 117 (N): H 8.216 8.216 7.993 0.223 RESID 118 (A): N 121.741 121.741 122.800 -1.059 RESID 118 (A): HA 4.086 4.086 4.178 -0.092 RESID 118 (A): C 179.153 179.153 179.713 -0.560 RESID 118 (A): CA 54.154 54.154 54.321 -0.167 RESID 118 (A): CB 18.741 18.741 18.677 0.064 RESID 118 (A): H 7.852 7.852 7.373 0.479 RESID 119 (R): N 117.528 117.528 117.626 -0.098 RESID 119 (R): HA 4.014 4.014 4.081 -0.067 RESID 119 (R): C 177.593 177.593 177.348 0.245 RESID 119 (R): CA 58.086 58.086 58.010 0.076 RESID 119 (R): CB 30.387 30.387 29.663 0.724 RESID 119 (R): H 7.897 7.897 8.370 -0.473 RESID 120 (Y): N 119.079 119.079 117.765 1.314 RESID 120 (Y): HA 4.347 4.347 4.270 0.077 RESID 120 (Y): C 176.549 176.549 175.871 0.678 RESID 120 (Y): CA 59.157 59.157 60.090 -0.932 RESID 120 (Y): CB 38.425 38.425 38.972 -0.547 RESID 120 (Y): H 7.861 7.861 7.583 0.278 RESID 121 (L): N 120.192 120.192 115.020 5.172 RESID 121 (L): HA 4.036 4.036 4.599 -0.563 RESID 121 (L): C 178.076 178.076 175.614 2.462 RESID 121 (L): CA 55.859 55.859 54.265 1.594 RESID 121 (L): CB 42.330 42.330 42.295 0.035 RESID 121 (L): H 7.906 7.906 7.454 0.452 RESID 122 (K): N 119.592 119.592 124.318 -4.726 RESID 122 (K): HA 4.107 4.107 4.473 -0.366 RESID 122 (K): C 177.076 177.076 175.893 1.183 RESID 122 (K): CA 57.162 57.162 55.687 1.475 RESID 122 (K): CB 32.829 32.829 33.293 -0.464 RESID 122 (K): H 7.837 7.837 8.401 -0.564 RESID 123 (R): N 120.579 120.579 121.437 -0.858 RESID 123 (R): HA 4.205 4.205 4.430 -0.225 RESID 123 (R): C 177.000 177.000 175.713 1.287 RESID 123 (R): CA 56.805 56.805 55.914 0.891 RESID 123 (R): CB 30.714 30.714 30.112 0.602 RESID 123 (R): H 7.963 7.963 8.196 -0.233 RESID 124 (V): N 119.201 119.201 124.664 -5.463 RESID 124 (V): HA 3.972 3.972 4.297 -0.325 RESID 124 (V): C 177.109 177.109 175.585 1.524 RESID 124 (V): CA 62.807 62.807 62.062 0.744 RESID 124 (V): CB 32.573 32.573 33.256 -0.683 RESID 124 (V): H 8.021 8.021 8.635 -0.614 RESID 125 (G): N 110.920 110.920 110.608 0.312 RESID 125 (G): C 174.121 174.121 173.484 0.637 RESID 125 (G): CA 45.477 45.477 45.065 0.412 RESID 125 (G): H 8.232 8.232 8.362 -0.130 RESID 126 (A): N 122.742 122.742 125.171 -2.429 RESID 126 (A): HA 4.200 4.200 4.632 -0.432 RESID 126 (A): C 177.835 177.835 177.171 0.664 RESID 126 (A): CA 52.604 52.604 51.887 0.717 RESID 126 (A): CB 19.365 19.365 20.141 -0.776 RESID 126 (A): H 7.975 7.975 7.760 0.215 RESID 127 (A): N 121.841 121.841 121.806 0.035 RESID 127 (A): HA 4.167 4.167 4.082 0.085 RESID 127 (A): C 177.747 177.747 174.903 2.844 RESID 127 (A): CA 52.630 52.630 52.528 0.102 RESID 127 (A): CB 19.223 19.223 18.312 0.911 RESID 127 (A): H 8.167 8.167 8.334 -0.167 RESID 128 (N): N 116.418 116.418 117.362 -0.944 RESID 128 (N): HA 4.583 4.583 4.820 -0.237 RESID 128 (N): C 175.131 175.131 173.933 1.198 RESID 128 (N): CA 53.322 53.322 52.955 0.367 RESID 128 (N): CB 38.847 38.847 39.874 -1.027 RESID 128 (N): H 8.215 8.215 8.304 -0.089 RESID 129 (N): N 118.026 118.026 119.181 -1.155 RESID 129 (N): HA 4.567 4.567 4.891 -0.324 RESID 129 (N): C 175.155 175.155 173.987 1.168 RESID 129 (N): CA 53.480 53.480 53.538 -0.058 RESID 129 (N): CB 38.787 38.787 38.593 0.194 RESID 129 (N): H 8.224 8.224 8.494 -0.270 RESID 130 (Q): N 119.026 119.026 118.075 0.951 RESID 130 (Q): HA 4.185 4.185 4.607 -0.422 RESID 130 (Q): C 175.568 175.568 174.000 1.568 RESID 130 (Q): CA 56.182 56.182 55.404 0.778 RESID 130 (Q): CB 29.460 29.460 30.834 -1.374 RESID 130 (Q): H 8.218 8.218 8.305 -0.087 RESID 131 (N): N 119.416 119.416 119.015 0.401 RESID 131 (N): HA 4.878 4.878 5.271 -0.393 RESID 131 (N): C 173.421 173.421 173.256 0.165 RESID 131 (N): CA 51.273 51.273 51.586 -0.313 RESID 131 (N): CB 38.907 38.907 40.309 -1.402 RESID 131 (N): H 8.350 8.350 8.969 -0.619 RESID 132 (P): HA 4.307 4.307 4.762 -0.455 RESID 132 (P): C 176.890 176.890 175.137 1.753 RESID 132 (P): CA 63.235 63.235 62.760 0.475 RESID 132 (P): CB 32.138 32.138 32.617 -0.479 RESID 133 (A): N 122.558 122.558 120.996 1.562 RESID 133 (A): HA 4.202 4.202 4.377 -0.175 RESID 133 (A): C 177.747 177.747 175.544 2.203 RESID 133 (A): CA 52.465 52.465 52.050 0.415 RESID 133 (A): CB 19.155 19.155 19.126 0.029 RESID 133 (A): H 8.187 8.187 8.210 -0.023 RESID 134 (A): N 122.193 122.193 124.556 -2.363 RESID 134 (A): HA 4.163 4.163 4.624 -0.461 RESID 134 (A): C 177.953 177.953 176.175 1.778 RESID 134 (A): CA 52.725 52.725 51.939 0.786 RESID 134 (A): CB 19.312 19.312 19.595 -0.283 RESID 134 (A): H 8.038 8.038 8.024 0.014 RESID 135 (E): N 118.884 118.884 118.809 0.075 RESID 135 (E): HA 4.136 4.136 4.150 -0.014 RESID 135 (E): C 176.274 176.274 174.863 1.411 RESID 135 (E): CA 56.686 56.686 56.501 0.185 RESID 135 (E): CB 30.476 30.476 29.894 0.582 RESID 135 (E): H 8.231 8.231 8.361 -0.130 RESID 136 (D): N 120.916 120.916 123.052 -2.136 RESID 136 (D): HA 4.480 4.480 4.585 -0.105 RESID 136 (D): C 176.615 176.615 176.188 0.427 RESID 136 (D): CA 54.701 54.701 53.501 1.200 RESID 136 (D): CB 41.317 41.317 40.834 0.483 RESID 136 (D): H 8.258 8.258 8.729 -0.471 RESID 137 (K): N 121.719 121.719 117.885 3.834 RESID 137 (K): HA 4.210 4.210 4.010 0.201 RESID 137 (K): C 177.483 177.483 176.427 1.056 RESID 137 (K): CA 56.745 56.745 56.615 0.130 RESID 137 (K): CB 32.522 32.522 30.315 2.207 RESID 137 (K): H 8.284 8.284 8.117 0.167 RESID 138 (G): N 108.480 108.480 106.208 2.272 RESID 138 (G): C 174.154 174.154 173.561 0.593 RESID 138 (G): CA 45.663 45.663 45.087 0.576 RESID 138 (G): H 8.377 8.377 8.342 0.035 RESID 139 (A): N 122.732 122.732 124.050 -1.318 RESID 139 (A): HA 4.300 4.300 4.454 -0.154 RESID 139 (A): C 178.164 178.164 176.982 1.182 RESID 139 (A): CA 52.793 52.793 51.285 1.508 RESID 139 (A): CB 19.354 19.354 19.823 -0.469 RESID 139 (A): H 8.006 8.006 7.801 0.205 RESID 140 (T): N 112.414 112.414 116.716 -4.302 RESID 140 (T): HA 4.285 4.285 4.279 0.006 RESID 140 (T): C 174.670 174.670 174.903 -0.233 RESID 140 (T): CA 61.672 61.672 61.651 0.021 RESID 140 (T): CB 69.764 69.764 66.864 2.900 RESID 140 (T): H 8.091 8.091 8.040 0.051 RESID 141 (T): N 118.127 118.127 122.213 -4.086 RESID 141 (T): HA 4.538 4.538 4.156 0.382 RESID 141 (T): C 172.989 172.989 173.533 -0.544 RESID 141 (T): CA 59.935 59.935 62.542 -2.607 RESID 141 (T): CB 69.680 69.680 69.069 0.611 RESID 141 (T): H 8.135 8.135 8.208 -0.073 RESID 142 (P): HA 4.305 4.305 4.366 -0.061 RESID 142 (P): C 177.098 177.098 176.842 0.256 RESID 142 (P): CA 63.549 63.549 63.362 0.187 RESID 142 (P): CB 32.102 32.102 31.739 0.363 RESID 143 (A): N 123.195 123.195 119.448 3.747 RESID 143 (A): HA 4.205 4.205 3.940 0.265 RESID 143 (A): C 178.307 178.307 176.650 1.657 RESID 143 (A): CA 52.886 52.886 52.992 -0.105 RESID 143 (A): CB 19.282 19.282 17.559 1.723 RESID 143 (A): H 8.327 8.327 7.992 0.335 RESID 144 (S): N 114.303 114.303 114.453 -0.150 RESID 144 (S): HA 4.324 4.324 4.580 -0.256 RESID 144 (S): C 175.231 175.231 173.463 1.768 RESID 144 (S): CA 58.478 58.478 58.077 0.401 RESID 144 (S): CB 63.893 63.893 62.410 1.483 RESID 144 (S): H 8.192 8.192 8.116 0.076 RESID 145 (K): N 122.586 122.586 125.436 -2.850 RESID 145 (K): HA 4.175 4.175 4.535 -0.360 RESID 145 (K): C 177.331 177.331 175.441 1.890 RESID 145 (K): CA 57.218 57.218 56.834 0.384 RESID 145 (K): CB 32.760 32.760 33.342 -0.582 RESID 145 (K): H 8.343 8.343 8.698 -0.355 RESID 146 (E): N 120.369 120.369 120.290 0.079 RESID 146 (E): HA 4.140 4.140 4.639 -0.499 RESID 146 (E): C 177.356 177.356 175.497 1.859 RESID 146 (E): CA 56.956 56.956 55.747 1.209 RESID 146 (E): CB 29.880 29.880 30.916 -1.036 RESID 146 (E): H 8.267 8.267 8.256 0.011 RESID 147 (E): N 120.931 120.931 118.505 2.426 RESID 147 (E): HA 4.119 4.119 4.943 -0.824 RESID 147 (E): C 177.176 177.176 174.504 2.672 RESID 147 (E): CA 57.401 57.401 55.132 2.269 RESID 147 (E): CB 30.145 30.145 31.879 -1.734 RESID 147 (E): H 8.237 8.237 8.742 -0.505 RESID 148 (A): N 123.637 123.637 125.557 -1.920 RESID 148 (A): HA 4.163 4.163 4.382 -0.219 RESID 148 (A): C 178.562 178.562 175.821 2.741 RESID 148 (A): CA 53.382 53.382 51.729 1.653 RESID 148 (A): CB 18.897 18.897 19.746 -0.849 RESID 148 (A): H 8.167 8.167 8.494 -0.327 RESID 149 (K): N 118.968 118.968 122.304 -3.336 RESID 149 (K): HA 4.147 4.147 4.630 -0.483 RESID 149 (K): C 177.645 177.645 175.044 2.601 RESID 149 (K): CA 57.162 57.162 56.649 0.513 RESID 149 (K): CB 32.812 32.812 32.795 0.017 RESID 149 (K): H 8.048 8.048 8.390 -0.342 RESID 150 (K): N 121.244 121.244 122.231 -0.987 RESID 150 (K): HA 4.147 4.147 4.626 -0.479 RESID 150 (K): C 177.582 177.582 175.284 2.298 RESID 150 (K): CA 57.401 57.401 55.899 1.502 RESID 150 (K): CB 32.994 32.994 33.882 -0.888 RESID 150 (K): H 8.131 8.131 8.700 -0.569 RESID 151 (S): N 115.843 115.843 116.649 -0.806 RESID 151 (S): HA 4.311 4.311 4.498 -0.187 RESID 151 (S): C 175.417 175.417 172.408 3.009 RESID 151 (S): CA 59.247 59.247 57.843 1.404 RESID 151 (S): CB 63.593 63.593 63.894 -0.301 RESID 151 (S): H 8.229 8.229 8.977 -0.748 RESID 152 (E): N 122.338 122.338 124.885 -2.547 RESID 152 (E): HA 4.144 4.144 4.717 -0.573 RESID 152 (E): C 177.135 177.135 174.474 2.661 RESID 152 (E): CA 57.430 57.430 55.587 1.843 RESID 152 (E): CB 30.208 30.208 31.361 -1.153 RESID 152 (E): H 8.312 8.312 8.533 -0.221 RESID 153 (A): N 123.058 123.058 125.211 -2.153 RESID 153 (A): HA 4.130 4.130 4.695 -0.565 RESID 153 (A): C 178.426 178.426 176.533 1.893 RESID 153 (A): CA 53.321 53.321 52.005 1.316 RESID 153 (A): CB 18.996 18.996 20.538 -1.542 RESID 153 (A): H 8.092 8.092 8.429 -0.337 RESID 154 (A): N 121.307 121.307 124.488 -3.181 RESID 154 (A): HA 4.150 4.150 4.588 -0.438 RESID 154 (A): C 178.483 178.483 177.259 1.224 RESID 154 (A): CA 53.174 53.174 51.953 1.220 RESID 154 (A): CB 19.013 19.013 19.059 -0.046 RESID 154 (A): H 8.013 8.013 8.452 -0.439 RESID 155 (A): N 121.517 121.517 124.954 -3.437 RESID 155 (A): HA 4.150 4.150 4.543 -0.393 RESID 155 (A): C 178.670 178.670 176.674 1.996 RESID 155 (A): CA 53.136 53.136 52.441 0.695 RESID 155 (A): CB 19.055 19.055 19.357 -0.302 RESID 155 (A): H 7.986 7.986 8.497 -0.511 RESID 156 (K): N 118.967 118.967 121.481 -2.514 RESID 156 (K): HA 4.123 4.123 4.379 -0.256 RESID 156 (K): C 177.120 177.120 175.368 1.752 RESID 156 (K): CA 57.118 57.118 56.361 0.756 RESID 156 (K): CB 32.901 32.901 33.113 -0.212 RESID 156 (K): H 8.054 8.054 8.110 -0.056 RESID 157 (N): N 117.758 117.758 120.703 -2.945 RESID 157 (N): HA 4.500 4.500 4.718 -0.218 RESID 157 (N): C 175.326 175.326 174.830 0.496 RESID 157 (N): CA 54.458 54.458 52.974 1.484 RESID 157 (N): CB 38.994 38.994 38.663 0.331 RESID 157 (N): H 8.207 8.207 8.604 -0.397 RESID 158 (A): N 123.238 123.238 121.659 1.579 RESID 158 (A): HA 4.194 4.194 4.151 0.043 RESID 158 (A): C 178.494 178.494 176.822 1.672 RESID 158 (A): CA 53.028 53.028 52.374 0.654 RESID 158 (A): CB 19.069 19.069 18.673 0.396 RESID 158 (A): H 8.066 8.066 7.815 0.251 RESID 159 (G): N 106.816 106.816 106.507 0.309 RESID 159 (G): C 174.529 174.529 173.274 1.255 RESID 159 (G): CA 45.508 45.508 44.722 0.786 RESID 159 (G): H 8.262 8.262 8.086 0.176 RESID 160 (K): N 119.667 119.667 122.870 -3.203 RESID 160 (K): HA 4.204 4.204 4.672 -0.468 RESID 160 (K): C 176.769 176.769 175.661 1.108 RESID 160 (K): CA 56.333 56.333 55.583 0.750 RESID 160 (K): CB 33.206 33.206 32.981 0.225 RESID 160 (K): H 7.972 7.972 8.420 -0.448 RESID 161 (A): N 124.164 124.164 125.604 -1.440 RESID 161 (A): HA 4.204 4.204 4.682 -0.478 RESID 161 (A): C 177.692 177.692 176.314 1.378 RESID 161 (A): CA 52.607 52.607 51.906 0.701 RESID 161 (A): CB 19.264 19.264 20.242 -0.978 RESID 161 (A): H 8.220 8.220 8.525 -0.305 RESID 162 (A): N 122.558 122.558 124.840 -2.282 RESID 162 (A): HA 4.196 4.196 4.686 -0.490 RESID 162 (A): C 178.479 178.479 177.256 1.223 RESID 162 (A): CA 52.814 52.814 51.748 1.066 RESID 162 (A): CB 19.324 19.324 19.995 -0.671 RESID 162 (A): H 8.145 8.145 8.393 -0.248 RESID 163 (G): N 107.088 107.088 107.746 -0.658 RESID 163 (G): C 174.176 174.176 174.411 -0.235 RESID 163 (G): CA 45.398 45.398 44.591 0.807 RESID 163 (G): H 8.221 8.221 8.194 0.027 RESID 164 (K): N 119.914 119.914 120.533 -0.619 RESID 164 (K): HA 4.208 4.208 4.484 -0.276 RESID 164 (K): C 176.285 176.285 175.755 0.530 RESID 164 (K): CA 56.210 56.210 56.121 0.089 RESID 164 (K): CB 33.330 33.330 33.347 -0.017 RESID 164 (K): H 7.985 7.985 8.290 -0.305 RESID 165 (A): N 124.487 124.487 125.952 -1.465 RESID 165 (A): HA 4.207 4.207 4.580 -0.373 RESID 165 (A): C 177.450 177.450 176.112 1.338 RESID 165 (A): CA 52.085 52.085 51.685 0.400 RESID 165 (A): CB 19.379 19.379 19.731 -0.352 RESID 165 (A): H 8.195 8.195 8.392 -0.197 RESID 166 (L): N 122.587 122.587 122.257 0.330 RESID 166 (L): HA 4.490 4.490 4.868 -0.378 RESID 166 (L): C 175.557 175.557 174.347 1.210 RESID 166 (L): CA 52.863 52.863 52.150 0.713 RESID 166 (L): CB 41.637 41.637 42.021 -0.384 RESID 166 (L): H 8.171 8.171 8.116 0.055 RESID 167 (P): HA 4.329 4.329 4.503 -0.174 RESID 167 (P): C 177.120 177.120 176.219 0.901 RESID 167 (P): CA 62.975 62.975 62.690 0.285 RESID 167 (P): CB 32.288 32.288 31.591 0.697 RESID 168 (K): N 121.028 121.028 125.438 -4.410 RESID 168 (K): HA 4.232 4.232 4.519 -0.287 RESID 168 (K): C 177.186 177.186 176.115 1.071 RESID 168 (K): CA 56.533 56.533 55.598 0.935 RESID 168 (K): CB 33.177 33.177 33.557 -0.380 RESID 168 (K): H 8.407 8.407 8.311 0.096 RESID 169 (T): N 114.199 114.199 117.407 -3.208 RESID 169 (T): HA 4.302 4.302 4.537 -0.235 RESID 169 (T): C 174.626 174.626 174.838 -0.212 RESID 169 (T): CA 61.484 61.484 61.578 -0.094 RESID 169 (T): CB 69.446 69.446 69.297 0.149 RESID 169 (T): H 8.066 8.066 8.449 -0.383 RESID 170 (S): N 117.128 117.128 122.761 -5.633 RESID 170 (S): HA 4.670 4.670 4.634 0.036 RESID 170 (S): C 174.275 174.275 173.732 0.543 RESID 170 (S): CA 58.323 58.323 58.715 -0.392 RESID 170 (S): CB 63.519 63.519 64.189 -0.669 RESID 170 (S): H 8.252 8.252 8.744 -0.492 RESID 171 (A): N 125.482 125.482 128.517 -3.035 RESID 171 (A): HA 4.238 4.238 4.501 -0.263 RESID 171 (A): C 177.683 177.683 176.525 1.158 RESID 171 (A): CA 52.580 52.580 52.150 0.430 RESID 171 (A): CB 19.397 19.397 19.642 -0.245 RESID 171 (A): H 8.256 8.256 8.571 -0.315 RESID 172 (V): N 118.703 118.703 120.857 -2.154 RESID 172 (V): HA 3.906 3.906 4.306 -0.400 RESID 172 (V): C 176.077 176.077 174.784 1.293 RESID 172 (V): CA 62.194 62.194 62.284 -0.090 RESID 172 (V): CB 32.858 32.858 32.273 0.585 RESID 172 (V): H 7.944 7.944 7.801 0.143 RESID 173 (K): N 124.438 124.438 128.241 -3.803 RESID 173 (K): C 176.175 176.175 175.473 0.702 RESID 173 (K): CA 57.432 57.432 55.332 2.100 RESID 173 (K): CB 29.838 29.838 34.103 -4.266 RESID 173 (K): H 8.225 8.225 8.622 -0.397 N HA C CA CB H RESID 3 (D): -0.708 ----- -1.734 -0.376 0.046 -0.153 RESID 4 (E): 2.124 0.220 1.371 -0.161 0.999 -0.058 RESID 5 (A): 1.987 0.168 2.296 -0.104 0.546 0.382 RESID 6 (T): -3.585 -0.287 0.913 0.665 0.209 -0.104 RESID 7 (D): -4.814 0.128 1.907 -0.014 -0.306 -0.316 RESID 8 (A): 0.887 -0.255 2.303 0.803 -0.604 -0.207 RESID 9 (A): -0.929 -0.393 2.942 0.367 -1.500 0.426 RESID 10 (R): -1.314 -0.265 1.300 0.641 0.136 -0.586 RESID 11 (N): -1.326 0.018 0.635 -0.241 -0.178 0.096 RESID 12 (N): -2.681 0.110 0.705 0.600 -0.536 0.042 RESID 13 (D): -3.673 -0.156 1.187 -0.028 -0.088 -0.245 RESID 14 (G): -2.300 ----- 1.611 0.702 ----- -0.045 RESID 15 (A): -2.984 -0.432 0.566 1.415 -0.394 -0.289 RESID 16 (Y): -8.202 0.482 0.458 -2.329 0.603 -0.834 RESID 17 (Y): 3.005 -0.325 1.336 0.631 1.619 -0.550 RESID 18 (L): 4.253 -0.525 0.180 0.209 -1.209 0.318 RESID 19 (Q): 6.249 0.255 1.437 -0.893 1.869 -0.021 RESID 20 (T): 8.940 -0.476 1.192 -0.218 -1.014 0.216 RESID 21 (Q): 1.567 -0.228 -0.258 0.690 -0.152 0.135 RESID 22 (F): -1.856 0.527 2.141 -2.192 2.052 -0.184 RESID 23 (T): 2.752 -0.055 1.587 1.178 -0.223 0.391 RESID 24 (N): -2.630 -0.154 1.495 -0.065 -0.810 0.175 RESID 25 (A): -1.422 -0.459 1.060 1.818 -1.278 0.039 RESID 26 (D): -2.897 -0.062 0.655 -0.171 -0.217 -0.622 RESID 27 (K): 2.333 -0.148 0.742 -0.187 -0.023 -0.319 RESID 28 (V): -0.344 -0.969 -0.607 -1.106 -0.551 0.618 RESID 29 (N): -0.029 -0.008 1.521 -0.308 -0.606 -0.627 RESID 30 (E): 1.122 0.099 -0.753 0.057 0.150 0.116 RESID 31 (Y): 0.725 0.199 0.944 0.383 0.484 -0.176 RESID 32 (L): -0.686 -0.175 1.728 0.091 -0.126 0.266 RESID 33 (A): 1.903 0.085 1.490 0.310 -0.764 -0.418 RESID 34 (Q): -2.467 -0.145 -0.216 -0.643 -0.667 0.181 RESID 35 (H): -4.494 0.127 -1.304 1.510 -0.276 -0.935 RESID 36 (D): 1.435 -0.353 -0.926 1.504 3.435 -0.356 RESID 37 (G): -4.263 ----- 1.697 0.551 ----- 0.215 RESID 38 (E): 0.760 0.053 0.816 0.670 0.446 -0.284 RESID 39 (I): 1.890 -0.024 1.028 -0.488 0.092 -0.023 RESID 40 (R): -3.244 0.997 0.727 1.692 0.057 0.551 RESID 41 (A): 0.016 0.163 1.432 0.041 0.202 -0.152 RESID 42 (E): -0.706 0.070 1.390 0.756 0.242 -0.048 RESID 43 (A): 1.887 -0.338 -1.219 1.030 -1.082 0.555 RESID 44 (A): -6.019 -0.080 -0.585 -0.168 -0.074 0.142 RESID 45 (A): -3.490 -0.278 0.759 -0.303 0.254 -0.529 RESID 46 (D): 2.906 -0.297 0.773 1.160 2.012 -0.038 RESID 47 (P): ----- -0.236 1.787 0.404 0.329 ----- RESID 48 (A): -2.373 0.035 1.742 0.525 -0.115 0.274 RESID 49 (V): 3.013 -0.408 -0.584 1.282 -0.116 -0.193 RESID 50 (V): 1.505 -0.191 2.580 0.538 2.006 0.260 RESID 51 (A): -2.207 0.127 1.490 0.010 0.178 -0.246 RESID 52 (A): 0.091 0.272 1.664 -0.474 -0.125 -0.234 RESID 53 (K): 3.178 -0.213 -1.066 -0.878 -0.087 1.248 RESID 54 (A): -0.456 0.046 1.591 0.377 -0.502 0.039 RESID 55 (A): -1.735 -0.010 0.404 0.464 -1.228 -0.503 RESID 56 (L): 0.156 -0.065 0.914 -0.299 0.722 -0.774 RESID 57 (D): 0.212 -0.238 1.050 1.076 -1.347 0.658 RESID 58 (A): -2.839 -0.193 -0.332 -0.751 -1.831 -0.759 RESID 59 (V): 2.631 -0.126 -0.101 1.209 1.856 -0.098 RESID 60 (E): 1.315 -0.119 0.876 -0.496 0.828 0.589 RESID 61 (G): 4.158 ----- 0.795 1.412 ----- 0.012 RESID 62 (G): 0.815 ----- 0.104 0.830 ----- 0.069 RESID 63 (S): -0.487 0.105 0.421 0.535 0.028 0.183 RESID 64 (H): ----- -0.009 -0.540 -0.681 -1.161 ----- RESID 65 (N): -0.312 -0.209 -0.141 -0.138 -0.333 -0.162 RESID 66 (Y): -2.502 -0.456 -0.794 0.740 0.490 -0.385 RESID 67 (G): -1.478 ----- 1.168 0.177 ----- -0.076 RESID 68 (E): -0.938 -0.072 0.408 -0.172 -0.043 0.286 RESID 69 (V): 2.842 0.131 2.080 -0.826 0.234 -0.427 RESID 70 (K): 3.004 -0.039 0.101 1.573 0.767 0.481 RESID 71 (A): -1.070 0.034 1.299 -0.024 -0.094 0.050 RESID 72 (A): -1.066 0.076 1.910 0.250 -0.543 -0.276 RESID 73 (Y): -0.664 0.021 -2.001 0.247 -0.522 -0.547 RESID 74 (E): 0.413 -0.300 0.540 -0.051 -0.505 -0.024 RESID 75 (A): -2.232 0.069 0.425 -0.097 -0.184 -0.027 RESID 76 (A): -0.546 -0.040 1.687 0.296 -1.271 -0.322 RESID 77 (F): -1.002 -0.288 -0.392 2.079 -0.322 0.884 RESID 78 (N): 0.229 0.167 0.177 0.494 0.472 0.185 RESID 79 (N): -3.770 0.031 0.784 -0.396 -0.041 -0.426 RESID 80 (A): 0.512 0.101 -0.349 0.230 1.262 -0.390 RESID 81 (F): -0.687 -0.509 -0.698 0.761 0.638 0.935 RESID 82 (N): -1.358 -0.226 0.019 -0.158 -0.318 -0.563 RESID 83 (A): -1.067 0.108 2.226 0.335 -0.507 -0.300 RESID 84 (V): 0.758 -0.058 0.655 0.111 -0.372 0.086 RESID 85 (R): 1.861 -0.468 0.082 1.006 0.332 0.263 RESID 86 (N): -4.180 -0.202 0.431 0.048 -0.594 -0.335 RESID 87 (K): -0.418 -0.008 0.914 0.323 -0.743 -0.532 RESID 88 (Y): 1.468 -0.353 0.728 0.763 -0.248 -0.095 RESID 89 (V): 2.398 -0.106 0.538 1.750 -0.004 0.323 RESID 90 (Q): -2.080 -0.048 0.379 -0.474 -0.499 -0.169 RESID 91 (R): 0.671 -0.057 0.306 -0.293 -0.022 -0.186 RESID 92 (F): 1.114 -0.330 0.270 0.377 0.355 0.172 RESID 93 (Q): -1.442 0.109 -0.522 -0.197 0.192 -0.030 RESID 94 (A): -3.369 0.057 2.118 -0.309 0.402 -0.365 RESID 95 (T): -0.182 -0.337 0.704 2.083 0.326 0.153 RESID 96 (Y): 0.761 -0.266 0.450 0.624 -0.440 0.184 RESID 97 (N): 0.652 -0.060 -0.401 -1.008 -0.057 0.061 RESID 98 (N): 2.941 0.158 1.092 -0.661 -0.154 0.227 RESID 99 (A): 1.958 0.380 2.121 -0.536 0.887 -0.612 RESID 100 (T): 1.792 0.323 0.932 -0.244 1.713 -0.141 RESID 101 (E): -1.617 -0.091 0.777 -0.621 -0.542 -0.494 RESID 102 (Q): 1.955 -0.269 1.305 0.840 0.168 -0.108 RESID 103 (E): 1.840 -0.089 -0.493 0.154 0.232 0.585 RESID 104 (G): 1.006 ----- 0.986 -0.053 ----- -0.227 RESID 105 (K): 2.316 -0.014 1.047 1.009 0.030 0.471 RESID 106 (T): 2.255 -0.160 0.510 -0.129 0.851 0.311 RESID 107 (Y): 3.776 -0.278 1.363 1.745 2.236 0.676 RESID 108 (I): 1.585 -0.411 0.116 -0.271 -2.076 0.378 RESID 109 (Q): 0.580 -0.406 0.562 0.761 0.411 -0.305 RESID 110 (G): -1.111 ----- -0.101 -0.199 ----- -0.110 RESID 111 (E): 0.339 -0.135 2.511 -0.176 -1.053 -0.377 RESID 112 (T): 0.122 -0.382 -0.485 1.138 -0.074 0.171 RESID 113 (P): ----- -0.163 0.799 -0.782 -0.109 ----- RESID 114 (E): -0.570 -0.185 -0.050 0.556 0.257 -0.220 RESID 115 (Q): 0.167 0.020 -0.389 -1.682 0.537 -0.366 RESID 116 (A): 2.930 0.027 -0.234 -0.903 0.601 0.345 RESID 117 (N): -0.657 -0.049 -1.252 -1.200 0.251 0.223 RESID 118 (A): -1.059 -0.092 -0.560 -0.167 0.064 0.479 RESID 119 (R): -0.098 -0.067 0.245 0.076 0.724 -0.473 RESID 120 (Y): 1.314 0.077 0.678 -0.932 -0.547 0.278 RESID 121 (L): 5.172 -0.563 2.462 1.594 0.035 0.452 RESID 122 (K): -4.726 -0.366 1.183 1.475 -0.464 -0.564 RESID 123 (R): -0.858 -0.225 1.287 0.891 0.602 -0.233 RESID 124 (V): -5.463 -0.325 1.524 0.744 -0.683 -0.614 RESID 125 (G): 0.312 ----- 0.637 0.412 ----- -0.130 RESID 126 (A): -2.429 -0.432 0.664 0.717 -0.776 0.215 RESID 127 (A): 0.035 0.085 2.844 0.102 0.911 -0.167 RESID 128 (N): -0.944 -0.237 1.198 0.367 -1.027 -0.089 RESID 129 (N): -1.155 -0.324 1.168 -0.058 0.194 -0.270 RESID 130 (Q): 0.951 -0.422 1.568 0.778 -1.374 -0.087 RESID 131 (N): 0.401 -0.393 0.165 -0.313 -1.402 -0.619 RESID 132 (P): ----- -0.455 1.753 0.475 -0.479 ----- RESID 133 (A): 1.562 -0.175 2.203 0.415 0.029 -0.023 RESID 134 (A): -2.363 -0.461 1.778 0.786 -0.283 0.014 RESID 135 (E): 0.075 -0.014 1.411 0.185 0.582 -0.130 RESID 136 (D): -2.136 -0.105 0.427 1.200 0.483 -0.471 RESID 137 (K): 3.834 0.201 1.056 0.130 2.207 0.167 RESID 138 (G): 2.272 ----- 0.593 0.576 ----- 0.035 RESID 139 (A): -1.318 -0.154 1.182 1.508 -0.469 0.205 RESID 140 (T): -4.302 0.006 -0.233 0.021 2.900 0.051 RESID 141 (T): -4.086 0.382 -0.544 -2.607 0.611 -0.073 RESID 142 (P): ----- -0.061 0.256 0.187 0.363 ----- RESID 143 (A): 3.747 0.265 1.657 -0.105 1.723 0.335 RESID 144 (S): -0.150 -0.256 1.768 0.401 1.483 0.076 RESID 145 (K): -2.850 -0.360 1.890 0.384 -0.582 -0.355 RESID 146 (E): 0.079 -0.499 1.859 1.209 -1.036 0.011 RESID 147 (E): 2.426 -0.824 2.672 2.269 -1.734 -0.505 RESID 148 (A): -1.920 -0.219 2.741 1.653 -0.849 -0.327 RESID 149 (K): -3.336 -0.483 2.601 0.513 0.017 -0.342 RESID 150 (K): -0.987 -0.479 2.298 1.502 -0.888 -0.569 RESID 151 (S): -0.806 -0.187 3.009 1.404 -0.301 -0.748 RESID 152 (E): -2.547 -0.573 2.661 1.843 -1.153 -0.221 RESID 153 (A): -2.153 -0.565 1.893 1.316 -1.542 -0.337 RESID 154 (A): -3.181 -0.438 1.224 1.220 -0.046 -0.439 RESID 155 (A): -3.437 -0.393 1.996 0.695 -0.302 -0.511 RESID 156 (K): -2.514 -0.256 1.752 0.756 -0.212 -0.056 RESID 157 (N): -2.945 -0.218 0.496 1.484 0.331 -0.397 RESID 158 (A): 1.579 0.043 1.672 0.654 0.396 0.251 RESID 159 (G): 0.309 ----- 1.255 0.786 ----- 0.176 RESID 160 (K): -3.203 -0.468 1.108 0.750 0.225 -0.448 RESID 161 (A): -1.440 -0.478 1.378 0.701 -0.978 -0.305 RESID 162 (A): -2.282 -0.490 1.223 1.066 -0.671 -0.248 RESID 163 (G): -0.658 ----- -0.235 0.807 ----- 0.027 RESID 164 (K): -0.619 -0.276 0.530 0.089 -0.017 -0.305 RESID 165 (A): -1.465 -0.373 1.338 0.400 -0.352 -0.197 RESID 166 (L): 0.330 -0.378 1.210 0.713 -0.384 0.055 RESID 167 (P): ----- -0.174 0.901 0.285 0.697 ----- RESID 168 (K): -4.410 -0.287 1.071 0.935 -0.380 0.096 RESID 169 (T): -3.208 -0.235 -0.212 -0.094 0.149 -0.383 RESID 170 (S): -5.633 0.036 0.543 -0.392 -0.669 -0.492 RESID 171 (A): -3.035 -0.263 1.158 0.430 -0.245 -0.315 RESID 172 (V): -2.154 -0.400 1.293 -0.090 0.585 0.143 RESID 173 (K): -3.803 ----- 0.702 2.100 -4.266 -0.397 DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 165 Average Difference: 0.428 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 180 Average Difference: 0.124 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.325 ppm Count: 172 Average Difference: -0.828 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 172 Average Difference: -0.327 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 161 Average Difference: 0.030 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 165 Average Difference: 0.077 +/- 0.369 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.839 -2.224 RESID 2 (A): CA 51.931 51.931 51.922 0.009 RESID 2 (A): CB 19.336 19.336 19.018 0.318 RESID 3 (D): N 119.221 119.221 119.973 -0.752 RESID 3 (D): C 176.000 176.000 176.351 -0.351 RESID 3 (D): CA 54.671 54.671 53.663 1.008 RESID 3 (D): CB 41.168 41.168 43.228 -2.060 RESID 3 (D): H 8.604 8.604 8.429 0.175 RESID 4 (E): N 120.721 120.721 124.047 -3.326 RESID 4 (E): HA 4.141 4.141 4.192 -0.051 RESID 4 (E): C 176.725 176.725 177.496 -0.771 RESID 4 (E): CA 57.192 57.192 57.962 -0.770 RESID 4 (E): CB 30.124 30.124 29.609 0.515 RESID 4 (E): H 8.524 8.524 8.876 -0.352 RESID 5 (A): N 123.768 123.768 123.781 -0.013 RESID 5 (A): HA 4.244 4.244 4.392 -0.148 RESID 5 (A): C 178.450 178.450 177.490 0.960 RESID 5 (A): CA 52.881 52.881 52.738 0.143 RESID 5 (A): CB 19.174 19.174 18.861 0.313 RESID 5 (A): H 8.381 8.381 8.030 0.351 RESID 6 (T): N 112.206 112.206 113.192 -0.986 RESID 6 (T): HA 4.186 4.186 3.914 0.272 RESID 6 (T): C 174.868 174.868 173.239 1.629 RESID 6 (T): CA 62.343 62.343 62.643 -0.300 RESID 6 (T): CB 69.818 69.818 68.292 1.526 RESID 6 (T): H 7.993 7.993 7.963 0.030 RESID 7 (D): N 121.490 121.490 121.260 0.230 RESID 7 (D): HA 4.480 4.480 4.471 0.009 RESID 7 (D): C 176.571 176.571 175.625 0.946 RESID 7 (D): CA 54.839 54.839 54.409 0.430 RESID 7 (D): CB 41.138 41.138 40.827 0.311 RESID 7 (D): H 8.213 8.213 8.056 0.157 RESID 8 (A): N 123.333 123.333 127.029 -3.696 RESID 8 (A): HA 4.162 4.162 4.482 -0.320 RESID 8 (A): C 178.131 178.131 176.724 1.407 RESID 8 (A): CA 53.132 53.132 51.967 1.165 RESID 8 (A): CB 19.049 19.049 20.052 -1.002 RESID 8 (A): H 8.070 8.070 8.391 -0.321 RESID 9 (A): N 120.874 120.874 123.225 -2.351 RESID 9 (A): HA 4.155 4.155 4.549 -0.394 RESID 9 (A): C 178.241 178.241 176.276 1.965 RESID 9 (A): CA 52.936 52.936 52.158 0.778 RESID 9 (A): CB 18.970 18.970 19.785 -0.815 RESID 9 (A): H 8.037 8.037 8.520 -0.483 RESID 10 (R): N 118.211 118.211 122.047 -3.836 RESID 10 (R): HA 4.175 4.175 4.521 -0.346 RESID 10 (R): C 176.395 176.395 175.208 1.187 RESID 10 (R): CA 56.349 56.349 55.175 1.174 RESID 10 (R): CB 30.709 30.709 31.338 -0.629 RESID 10 (R): H 7.934 7.934 8.262 -0.328 RESID 11 (N): N 118.115 118.115 120.149 -2.034 RESID 11 (N): HA 4.590 4.590 4.844 -0.254 RESID 11 (N): C 175.253 175.253 174.768 0.485 RESID 11 (N): CA 53.648 53.648 52.034 1.614 RESID 11 (N): CB 38.964 38.964 39.038 -0.075 RESID 11 (N): H 8.199 8.199 8.524 -0.325 RESID 12 (N): N 118.415 118.415 118.439 -0.024 RESID 12 (N): HA 4.585 4.585 4.610 -0.025 RESID 12 (N): C 175.165 175.165 174.307 0.858 RESID 12 (N): CA 53.604 53.604 53.813 -0.209 RESID 12 (N): CB 38.813 38.813 39.012 -0.199 RESID 12 (N): H 8.303 8.303 8.334 -0.031 RESID 13 (D): N 119.625 119.625 121.372 -1.747 RESID 13 (D): HA 4.481 4.481 4.870 -0.389 RESID 13 (D): C 177.044 177.044 176.115 0.929 RESID 13 (D): CA 54.761 54.761 53.082 1.679 RESID 13 (D): CB 41.221 41.221 42.669 -1.448 RESID 13 (D): H 8.192 8.192 8.554 -0.362 RESID 14 (G): N 108.182 108.182 106.520 1.662 RESID 14 (G): C 174.461 174.461 172.823 1.638 RESID 14 (G): CA 45.614 45.614 45.358 0.256 RESID 14 (G): H 8.268 8.268 8.194 0.074 RESID 15 (A): N 122.474 122.474 125.020 -2.546 RESID 15 (A): HA 4.128 4.128 4.012 0.116 RESID 15 (A): C 177.988 177.988 176.626 1.362 RESID 15 (A): CA 52.704 52.704 51.254 1.450 RESID 15 (A): CB 19.039 19.039 19.058 -0.019 RESID 15 (A): H 7.961 7.961 7.804 0.157 RESID 16 (Y): N 118.223 118.223 125.590 -7.367 RESID 16 (Y): HA 4.315 4.315 4.367 -0.052 RESID 16 (Y): C 176.132 176.132 176.095 0.037 RESID 16 (Y): CA 58.709 58.709 59.307 -0.598 RESID 16 (Y): CB 38.657 38.657 37.772 0.885 RESID 16 (Y): H 7.961 7.961 6.962 0.999 RESID 17 (Y): N 119.362 119.362 119.577 -0.215 RESID 17 (Y): HA 4.322 4.322 4.322 -0.000 RESID 17 (Y): C 175.747 175.747 174.964 0.783 RESID 17 (Y): CA 58.323 58.323 59.484 -1.161 RESID 17 (Y): CB 38.615 38.615 36.722 1.893 RESID 17 (Y): H 7.750 7.750 8.647 -0.897 RESID 18 (L): N 121.587 121.587 116.502 5.085 RESID 18 (L): HA 4.121 4.121 4.630 -0.509 RESID 18 (L): C 177.395 177.395 178.399 -1.004 RESID 18 (L): CA 55.495 55.495 55.029 0.466 RESID 18 (L): CB 42.395 42.395 43.001 -0.606 RESID 18 (L): H 7.776 7.776 8.098 -0.322 RESID 19 (Q): N 119.410 119.410 114.183 5.227 RESID 19 (Q): HA 4.178 4.178 3.828 0.350 RESID 19 (Q): C 176.571 176.571 174.922 1.649 RESID 19 (Q): CA 56.686 56.686 57.867 -1.181 RESID 19 (Q): CB 29.259 29.259 28.498 0.761 RESID 19 (Q): H 8.078 8.078 8.921 -0.843 RESID 20 (T): N 112.828 112.828 107.940 4.888 RESID 20 (T): HA 4.152 4.152 4.647 -0.495 RESID 20 (T): C 174.703 174.703 173.232 1.471 RESID 20 (T): CA 62.225 62.225 62.945 -0.720 RESID 20 (T): CB 69.588 69.588 68.657 0.931 RESID 20 (T): H 7.897 7.897 7.720 0.177 RESID 21 (Q): N 120.484 120.484 120.308 0.176 RESID 21 (Q): HA 4.145 4.145 4.499 -0.354 RESID 21 (Q): C 175.747 175.747 174.597 1.150 RESID 21 (Q): CA 56.269 56.269 54.827 1.442 RESID 21 (Q): CB 28.945 28.945 28.825 0.120 RESID 21 (Q): H 8.112 8.112 8.321 -0.209 RESID 22 (F): N 119.271 119.271 122.810 -3.539 RESID 22 (F): HA 4.661 4.661 4.364 0.297 RESID 22 (F): C 176.274 176.274 175.248 1.026 RESID 22 (F): CA 57.622 57.622 59.868 -2.246 RESID 22 (F): CB 39.955 39.955 39.833 0.122 RESID 22 (F): H 8.001 8.001 7.613 0.388 RESID 23 (T): N 114.028 114.028 111.464 2.564 RESID 23 (T): HA 4.184 4.184 3.711 0.473 RESID 23 (T): C 174.659 174.659 172.724 1.935 RESID 23 (T): CA 62.125 62.125 62.941 -0.817 RESID 23 (T): CB 69.587 69.587 67.413 2.174 RESID 23 (T): H 8.236 8.236 7.532 0.704 RESID 24 (N): N 119.156 119.156 117.757 1.399 RESID 24 (N): HA 4.595 4.595 4.738 -0.143 RESID 24 (N): C 175.769 175.769 175.280 0.489 RESID 24 (N): CA 53.826 53.826 51.919 1.907 RESID 24 (N): CB 38.564 38.564 40.226 -1.662 RESID 24 (N): H 8.284 8.284 7.445 0.839 RESID 25 (A): N 122.503 122.503 119.377 3.126 RESID 25 (A): HA 3.974 3.974 4.156 -0.182 RESID 25 (A): C 178.549 178.549 178.917 -0.368 RESID 25 (A): CA 54.516 54.516 54.680 -0.164 RESID 25 (A): CB 18.887 18.887 18.454 0.433 RESID 25 (A): H 8.131 8.131 8.684 -0.553 RESID 26 (D): N 116.807 116.807 118.284 -1.477 RESID 26 (D): HA 4.348 4.348 4.625 -0.277 RESID 26 (D): C 178.736 178.736 177.584 1.152 RESID 26 (D): CA 56.785 56.785 57.358 -0.573 RESID 26 (D): CB 40.350 40.350 41.130 -0.780 RESID 26 (D): H 8.246 8.246 8.567 -0.321 RESID 27 (K): N 119.106 119.106 117.400 1.706 RESID 27 (K): HA 4.065 4.065 4.227 -0.162 RESID 27 (K): C 179.450 179.450 178.635 0.815 RESID 27 (K): CA 58.443 58.443 58.270 0.173 RESID 27 (K): CB 32.115 32.115 32.044 0.071 RESID 27 (K): H 7.906 7.906 7.765 0.141 RESID 28 (V): N 120.261 120.261 121.405 -1.144 RESID 28 (V): HA 2.804 2.804 3.860 -1.056 RESID 28 (V): C 177.285 177.285 177.460 -0.175 RESID 28 (V): CA 65.637 65.637 66.152 -0.515 RESID 28 (V): CB 31.040 31.040 31.970 -0.930 RESID 28 (V): H 7.838 7.838 7.459 0.379 RESID 29 (N): N 117.992 117.992 117.631 0.361 RESID 29 (N): HA 4.314 4.314 4.353 -0.039 RESID 29 (N): C 178.845 178.845 177.539 1.306 RESID 29 (N): CA 56.448 56.448 56.094 0.353 RESID 29 (N): CB 37.787 37.787 38.186 -0.399 RESID 29 (N): H 8.139 8.139 8.421 -0.282 RESID 30 (E): N 121.014 121.014 121.783 -0.769 RESID 30 (E): HA 4.055 4.055 3.924 0.131 RESID 30 (E): C 178.175 178.175 178.283 -0.108 RESID 30 (E): CA 59.604 59.604 59.947 -0.343 RESID 30 (E): CB 29.761 29.761 29.278 0.483 RESID 30 (E): H 7.910 7.910 8.682 -0.772 RESID 31 (Y): N 121.437 121.437 120.002 1.435 RESID 31 (Y): HA 4.245 4.245 4.206 0.039 RESID 31 (Y): C 178.867 178.867 178.386 0.481 RESID 31 (Y): CA 61.653 61.653 61.282 0.371 RESID 31 (Y): CB 38.812 38.812 38.225 0.587 RESID 31 (Y): H 7.610 7.610 7.757 -0.147 RESID 32 (L): N 118.315 118.315 118.891 -0.576 RESID 32 (L): HA 3.659 3.659 3.793 -0.134 RESID 32 (L): C 180.153 180.153 178.337 1.816 RESID 32 (L): CA 57.725 57.725 57.441 0.284 RESID 32 (L): CB 41.548 41.548 41.515 0.033 RESID 32 (L): H 8.579 8.579 8.182 0.397 RESID 33 (A): N 121.314 121.314 120.157 1.157 RESID 33 (A): HA 4.114 4.114 4.147 -0.033 RESID 33 (A): C 181.548 181.548 180.384 1.164 RESID 33 (A): CA 55.039 55.039 54.359 0.680 RESID 33 (A): CB 17.734 17.734 18.468 -0.734 RESID 33 (A): H 7.953 7.953 7.870 0.083 RESID 34 (Q): N 117.231 117.231 118.822 -1.591 RESID 34 (Q): HA 3.901 3.901 3.959 -0.058 RESID 34 (Q): C 177.615 177.615 178.158 -0.543 RESID 34 (Q): CA 57.749 57.749 58.601 -0.852 RESID 34 (Q): CB 28.378 28.378 28.759 -0.381 RESID 34 (Q): H 8.070 8.070 8.410 -0.340 RESID 35 (H): N 111.918 111.918 116.728 -4.810 RESID 35 (H): HA 4.732 4.732 4.454 0.278 RESID 35 (H): C 173.934 173.934 175.659 -1.725 RESID 35 (H): CA 55.347 55.347 55.301 0.046 RESID 35 (H): CB 28.086 28.086 29.493 -1.407 RESID 35 (H): H 7.256 7.256 7.688 -0.432 RESID 36 (D): N 121.473 121.473 120.311 1.162 RESID 36 (D): HA 4.121 4.121 4.330 -0.209 RESID 36 (D): C 177.164 177.164 177.950 -0.786 RESID 36 (D): CA 59.222 59.222 57.393 1.829 RESID 36 (D): CB 43.886 43.886 40.355 3.531 RESID 36 (D): H 7.094 7.094 7.720 -0.626 RESID 37 (G): N 103.875 103.875 108.763 -4.888 RESID 37 (G): C 177.395 177.395 175.937 1.458 RESID 37 (G): CA 47.485 47.485 47.118 0.367 RESID 37 (G): H 8.736 8.736 8.438 0.298 RESID 38 (E): N 122.558 122.558 122.759 -0.201 RESID 38 (E): HA 4.074 4.074 3.983 0.091 RESID 38 (E): C 179.417 179.417 178.798 0.619 RESID 38 (E): CA 59.354 59.354 59.246 0.108 RESID 38 (E): CB 29.799 29.799 29.367 0.431 RESID 38 (E): H 7.783 7.783 7.712 0.071 RESID 39 (I): N 121.413 121.413 119.251 2.162 RESID 39 (I): HA 3.246 3.246 3.300 -0.054 RESID 39 (I): C 178.417 178.417 178.082 0.335 RESID 39 (I): CA 65.046 65.046 65.552 -0.506 RESID 39 (I): CB 37.715 37.715 37.310 0.404 RESID 39 (I): H 8.047 8.047 7.948 0.099 RESID 40 (R): N 117.064 117.064 120.079 -3.015 RESID 40 (R): HA 3.969 3.969 4.228 -0.259 RESID 40 (R): C 179.021 179.021 178.711 0.310 RESID 40 (R): CA 60.849 60.849 59.984 0.865 RESID 40 (R): CB 29.979 29.979 30.471 -0.492 RESID 40 (R): H 8.510 8.510 8.442 0.068 RESID 41 (A): N 120.884 120.884 121.571 -0.687 RESID 41 (A): HA 4.117 4.117 4.213 -0.096 RESID 41 (A): C 180.823 180.823 179.585 1.238 RESID 41 (A): CA 55.068 55.068 55.208 -0.140 RESID 41 (A): CB 18.045 18.045 18.189 -0.145 RESID 41 (A): H 7.915 7.915 8.421 -0.506 RESID 42 (E): N 118.623 118.623 119.264 -0.641 RESID 42 (E): HA 4.024 4.024 4.058 -0.034 RESID 42 (E): C 180.285 180.285 178.748 1.537 RESID 42 (E): CA 59.843 59.843 59.089 0.754 RESID 42 (E): CB 29.767 29.767 29.513 0.254 RESID 42 (E): H 7.933 7.933 8.523 -0.590 RESID 43 (A): N 122.509 122.509 122.099 0.410 RESID 43 (A): HA 3.763 3.763 4.107 -0.344 RESID 43 (A): C 178.357 178.357 179.986 -1.629 RESID 43 (A): CA 55.406 55.406 55.099 0.307 RESID 43 (A): CB 17.269 17.269 18.532 -1.263 RESID 43 (A): H 8.434 8.434 7.956 0.478 RESID 44 (A): N 114.523 114.523 120.727 -6.204 RESID 44 (A): HA 4.188 4.188 4.209 -0.021 RESID 44 (A): C 177.416 177.416 178.536 -1.120 RESID 44 (A): CA 53.799 53.799 54.656 -0.857 RESID 44 (A): CB 18.670 18.670 18.930 -0.260 RESID 44 (A): H 7.932 7.932 8.303 -0.371 RESID 45 (A): N 115.713 115.713 118.226 -2.513 RESID 45 (A): HA 4.235 4.235 4.305 -0.070 RESID 45 (A): C 177.641 177.641 177.196 0.445 RESID 45 (A): CA 51.118 51.118 52.323 -1.205 RESID 45 (A): CB 19.204 19.204 19.332 -0.128 RESID 45 (A): H 7.090 7.090 8.057 -0.967 RESID 46 (D): N 123.519 123.519 118.631 4.888 RESID 46 (D): HA 4.644 4.644 4.624 0.020 RESID 46 (D): C 175.984 175.984 176.266 -0.282 RESID 46 (D): CA 52.811 52.811 52.145 0.666 RESID 46 (D): CB 43.436 43.436 41.239 2.197 RESID 46 (D): H 7.418 7.418 7.542 -0.124 RESID 47 (P): HA 4.119 4.119 4.183 -0.064 RESID 47 (P): C 179.417 179.417 177.845 1.572 RESID 47 (P): CA 65.717 65.717 65.454 0.263 RESID 47 (P): CB 32.289 32.289 31.819 0.470 RESID 48 (A): N 119.935 119.935 119.608 0.327 RESID 48 (A): HA 4.208 4.208 4.182 0.026 RESID 48 (A): C 181.410 181.410 179.853 1.557 RESID 48 (A): CA 55.188 55.188 55.026 0.161 RESID 48 (A): CB 18.165 18.165 18.354 -0.189 RESID 48 (A): H 8.562 8.562 8.799 -0.237 RESID 49 (V): N 121.702 121.702 120.425 1.277 RESID 49 (V): HA 3.459 3.459 3.820 -0.361 RESID 49 (V): C 177.604 177.604 177.953 -0.349 RESID 49 (V): CA 66.655 66.655 66.917 -0.262 RESID 49 (V): CB 31.400 31.400 32.093 -0.693 RESID 49 (V): H 7.719 7.719 8.099 -0.380 RESID 50 (V): N 120.070 120.070 118.068 2.002 RESID 50 (V): HA 3.598 3.598 3.757 -0.159 RESID 50 (V): C 180.131 180.131 177.598 2.533 RESID 50 (V): CA 66.686 66.686 66.308 0.378 RESID 50 (V): CB 32.437 32.437 30.571 1.866 RESID 50 (V): H 8.386 8.386 8.530 -0.144 RESID 51 (A): N 120.237 120.237 122.846 -2.609 RESID 51 (A): HA 4.183 4.183 3.927 0.256 RESID 51 (A): C 180.713 180.713 179.161 1.552 RESID 51 (A): CA 55.171 55.171 55.324 -0.153 RESID 51 (A): CB 18.139 18.139 17.824 0.315 RESID 51 (A): H 7.875 7.875 8.092 -0.217 RESID 52 (A): N 121.575 121.575 121.253 0.322 RESID 52 (A): HA 4.192 4.192 3.988 0.204 RESID 52 (A): C 181.021 181.021 179.764 1.257 RESID 52 (A): CA 54.992 54.992 55.251 -0.259 RESID 52 (A): CB 18.272 18.272 18.119 0.153 RESID 52 (A): H 7.869 7.869 7.956 -0.087 RESID 53 (K): N 122.648 122.648 119.373 3.275 RESID 53 (K): HA 3.598 3.598 3.568 0.030 RESID 53 (K): C 177.472 177.472 178.577 -1.105 RESID 53 (K): CA 57.958 57.958 58.935 -0.978 RESID 53 (K): CB 32.140 32.140 32.126 0.014 RESID 53 (K): H 9.412 9.412 8.443 0.969 RESID 54 (A): N 120.764 120.764 120.512 0.252 RESID 54 (A): HA 4.112 4.112 4.097 0.015 RESID 54 (A): C 181.109 181.109 178.829 2.280 RESID 54 (A): CA 55.138 55.138 54.480 0.658 RESID 54 (A): CB 17.587 17.587 18.320 -0.733 RESID 54 (A): H 7.955 7.955 8.017 -0.062 RESID 55 (A): N 118.857 118.857 120.481 -1.624 RESID 55 (A): HA 4.028 4.028 4.175 -0.147 RESID 55 (A): C 179.977 179.977 179.991 -0.014 RESID 55 (A): CA 54.770 54.770 54.279 0.492 RESID 55 (A): CB 17.872 17.872 18.860 -0.988 RESID 55 (A): H 7.454 7.454 7.790 -0.336 RESID 56 (L): N 119.374 119.374 119.906 -0.532 RESID 56 (L): HA 3.925 3.925 4.054 -0.129 RESID 56 (L): C 178.560 178.560 178.641 -0.081 RESID 56 (L): CA 57.096 57.096 57.802 -0.706 RESID 56 (L): CB 42.435 42.435 41.241 1.194 RESID 56 (L): H 7.444 7.444 7.998 -0.554 RESID 57 (D): N 117.939 117.939 120.187 -2.248 RESID 57 (D): HA 4.269 4.269 4.496 -0.227 RESID 57 (D): C 177.197 177.197 176.213 0.984 RESID 57 (D): CA 56.512 56.512 56.059 0.453 RESID 57 (D): CB 40.248 40.248 40.492 -0.244 RESID 57 (D): H 8.571 8.571 8.290 0.281 RESID 58 (A): N 118.195 118.195 119.535 -1.340 RESID 58 (A): HA 4.289 4.289 4.401 -0.112 RESID 58 (A): C 177.791 177.791 176.781 1.010 RESID 58 (A): CA 52.388 52.388 52.250 0.138 RESID 58 (A): CB 19.512 19.512 20.701 -1.190 RESID 58 (A): H 7.130 7.130 7.360 -0.230 RESID 59 (V): N 116.828 116.828 118.956 -2.128 RESID 59 (V): HA 4.257 4.257 4.344 -0.087 RESID 59 (V): C 175.121 175.121 174.943 0.178 RESID 59 (V): CA 61.509 61.509 61.346 0.163 RESID 59 (V): CB 33.248 33.248 33.689 -0.441 RESID 59 (V): H 7.439 7.439 7.975 -0.536 RESID 60 (E): N 123.427 123.427 121.788 1.639 RESID 60 (E): HA 4.213 4.213 4.458 -0.245 RESID 60 (E): C 178.076 178.076 176.891 1.185 RESID 60 (E): CA 56.537 56.537 58.252 -1.715 RESID 60 (E): CB 30.744 30.744 30.087 0.657 RESID 60 (E): H 8.357 8.357 7.735 0.622 RESID 61 (G): N 110.054 110.054 107.239 2.815 RESID 61 (G): C 175.055 175.055 174.101 0.954 RESID 61 (G): CA 46.225 46.225 44.827 1.398 RESID 61 (G): H 8.602 8.602 8.144 0.458 RESID 62 (G): N 108.000 108.000 105.924 2.076 RESID 62 (G): C 174.824 174.824 175.205 -0.381 RESID 62 (G): CA 45.087 45.087 44.520 0.567 RESID 62 (G): H 7.848 7.848 7.042 0.806 RESID 63 (S): N 114.523 114.523 117.960 -3.437 RESID 63 (S): HA 4.418 4.418 4.318 0.100 RESID 63 (S): C 176.780 176.780 174.965 1.815 RESID 63 (S): CA 58.663 58.663 59.815 -1.152 RESID 63 (S): CB 64.310 64.310 62.636 1.674 RESID 63 (S): H 7.806 7.806 7.723 0.083 RESID 64 (H): HA 4.446 4.446 4.033 0.413 RESID 64 (H): C 175.604 175.604 176.876 -1.272 RESID 64 (H): CA 58.333 58.333 60.452 -2.119 RESID 64 (H): CB 28.833 28.833 28.568 0.265 RESID 65 (N): N 114.784 114.784 119.389 -4.605 RESID 65 (N): HA 4.789 4.789 4.501 0.288 RESID 65 (N): C 175.329 175.329 177.062 -1.733 RESID 65 (N): CA 53.019 53.019 54.898 -1.879 RESID 65 (N): CB 38.141 38.141 38.217 -0.076 RESID 65 (N): H 8.389 8.389 8.522 -0.133 RESID 66 (Y): N 120.287 120.287 122.511 -2.224 RESID 66 (Y): HA 3.748 3.748 4.094 -0.346 RESID 66 (Y): C 176.527 176.527 177.333 -0.806 RESID 66 (Y): CA 62.672 62.672 61.730 0.942 RESID 66 (Y): CB 38.904 38.904 38.167 0.737 RESID 66 (Y): H 7.662 7.662 8.544 -0.882 RESID 67 (G): N 103.685 103.685 104.754 -1.069 RESID 67 (G): C 177.252 177.252 175.889 1.363 RESID 67 (G): CA 47.363 47.363 47.103 0.260 RESID 67 (G): H 8.668 8.668 8.106 0.562 RESID 68 (E): N 121.489 121.489 122.864 -1.375 RESID 68 (E): HA 4.047 4.047 4.037 0.010 RESID 68 (E): C 179.516 179.516 179.246 0.270 RESID 68 (E): CA 59.342 59.342 59.140 0.202 RESID 68 (E): CB 29.630 29.630 29.649 -0.019 RESID 68 (E): H 7.883 7.883 7.714 0.169 RESID 69 (V): N 119.841 119.841 117.441 2.400 RESID 69 (V): HA 3.759 3.759 3.766 -0.007 RESID 69 (V): C 179.768 179.768 177.582 2.186 RESID 69 (V): CA 65.695 65.695 66.023 -0.328 RESID 69 (V): CB 31.470 31.470 30.681 0.789 RESID 69 (V): H 7.784 7.784 8.193 -0.409 RESID 70 (K): N 123.640 123.640 121.458 2.182 RESID 70 (K): HA 3.869 3.869 3.862 0.007 RESID 70 (K): C 178.263 178.263 178.271 -0.008 RESID 70 (K): CA 60.013 60.013 59.527 0.486 RESID 70 (K): CB 32.220 32.220 31.848 0.372 RESID 70 (K): H 8.674 8.674 8.287 0.387 RESID 71 (A): N 120.115 120.115 121.364 -1.249 RESID 71 (A): HA 4.108 4.108 3.958 0.150 RESID 71 (A): C 181.044 181.044 179.289 1.755 RESID 71 (A): CA 55.051 55.051 55.087 -0.036 RESID 71 (A): CB 17.915 17.915 18.214 -0.299 RESID 71 (A): H 7.993 7.993 7.836 0.157 RESID 72 (A): N 120.161 120.161 121.751 -1.590 RESID 72 (A): HA 4.127 4.127 4.032 0.095 RESID 72 (A): C 181.120 181.120 179.263 1.857 RESID 72 (A): CA 54.873 54.873 54.956 -0.083 RESID 72 (A): CB 17.974 17.974 18.223 -0.249 RESID 72 (A): H 7.849 7.849 7.928 -0.079 RESID 73 (Y): N 120.300 120.300 120.144 0.156 RESID 73 (Y): HA 4.152 4.152 4.099 0.053 RESID 73 (Y): C 176.011 176.011 177.765 -1.754 RESID 73 (Y): CA 61.419 61.419 60.528 0.891 RESID 73 (Y): CB 37.911 37.911 38.126 -0.215 RESID 73 (Y): H 7.766 7.766 8.725 -0.959 RESID 74 (E): N 118.837 118.837 118.722 0.115 RESID 74 (E): HA 3.505 3.505 3.370 0.135 RESID 74 (E): C 179.329 179.329 178.736 0.593 RESID 74 (E): CA 59.521 59.521 59.323 0.198 RESID 74 (E): CB 28.934 28.934 29.370 -0.436 RESID 74 (E): H 8.403 8.403 8.059 0.344 RESID 75 (A): N 119.568 119.568 121.708 -2.140 RESID 75 (A): HA 4.102 4.102 4.013 0.089 RESID 75 (A): C 180.230 180.230 179.629 0.601 RESID 75 (A): CA 55.079 55.079 55.029 0.050 RESID 75 (A): CB 17.973 17.973 18.096 -0.123 RESID 75 (A): H 8.164 8.164 8.249 -0.085 RESID 76 (A): N 120.251 120.251 121.972 -1.721 RESID 76 (A): HA 4.019 4.019 4.070 -0.051 RESID 76 (A): C 180.922 180.922 179.197 1.725 RESID 76 (A): CA 55.079 55.079 54.949 0.130 RESID 76 (A): CB 17.210 17.210 18.283 -1.073 RESID 76 (A): H 7.789 7.789 8.055 -0.266 RESID 77 (F): N 119.554 119.554 119.361 0.193 RESID 77 (F): HA 3.708 3.708 4.095 -0.387 RESID 77 (F): C 176.659 176.659 177.154 -0.495 RESID 77 (F): CA 62.432 62.432 60.216 2.216 RESID 77 (F): CB 38.440 38.440 38.893 -0.453 RESID 77 (F): H 8.973 8.973 8.438 0.535 RESID 78 (N): N 117.251 117.251 117.372 -0.121 RESID 78 (N): HA 4.269 4.269 4.071 0.198 RESID 78 (N): C 177.890 177.890 177.775 0.115 RESID 78 (N): CA 56.710 56.710 56.348 0.362 RESID 78 (N): CB 38.200 38.200 37.803 0.397 RESID 78 (N): H 8.570 8.570 8.463 0.107 RESID 79 (N): N 116.886 116.886 119.850 -2.964 RESID 79 (N): HA 4.403 4.403 4.463 -0.060 RESID 79 (N): C 177.944 177.944 177.151 0.793 RESID 79 (N): CA 56.388 56.388 56.434 -0.046 RESID 79 (N): CB 38.474 38.474 38.547 -0.073 RESID 79 (N): H 8.024 8.024 8.229 -0.205 RESID 80 (A): N 122.968 122.968 122.270 0.698 RESID 80 (A): HA 4.150 4.150 4.057 0.093 RESID 80 (A): C 179.021 179.021 179.355 -0.334 RESID 80 (A): CA 55.167 55.167 54.984 0.183 RESID 80 (A): CB 19.622 19.622 18.160 1.462 RESID 80 (A): H 7.822 7.822 8.378 -0.556 RESID 81 (F): N 118.985 118.985 119.546 -0.561 RESID 81 (F): HA 3.524 3.524 4.033 -0.509 RESID 81 (F): C 176.967 176.967 177.379 -0.412 RESID 81 (F): CA 61.517 61.517 61.862 -0.345 RESID 81 (F): CB 39.290 39.290 39.080 0.210 RESID 81 (F): H 9.153 9.153 8.261 0.892 RESID 82 (N): N 115.838 115.838 117.637 -1.799 RESID 82 (N): HA 4.117 4.117 4.305 -0.188 RESID 82 (N): C 177.549 177.549 177.135 0.414 RESID 82 (N): CA 56.567 56.567 56.553 0.014 RESID 82 (N): CB 38.339 38.339 38.705 -0.366 RESID 82 (N): H 8.107 8.107 8.425 -0.318 RESID 83 (A): N 121.943 121.943 123.657 -1.714 RESID 83 (A): HA 4.124 4.124 4.061 0.063 RESID 83 (A): C 181.340 181.340 179.312 2.028 RESID 83 (A): CA 55.554 55.554 55.239 0.315 RESID 83 (A): CB 18.162 18.162 18.235 -0.073 RESID 83 (A): H 7.657 7.657 8.285 -0.628 RESID 84 (V): N 120.288 120.288 119.292 0.996 RESID 84 (V): HA 3.581 3.581 3.564 0.017 RESID 84 (V): C 178.747 178.747 177.113 1.634 RESID 84 (V): CA 66.871 66.871 66.139 0.732 RESID 84 (V): CB 31.289 31.289 31.588 -0.299 RESID 84 (V): H 8.543 8.543 8.412 0.131 RESID 85 (R): N 120.392 120.392 119.303 1.089 RESID 85 (R): HA 3.524 3.524 3.614 -0.090 RESID 85 (R): C 178.340 178.340 178.202 0.138 RESID 85 (R): CA 60.834 60.834 59.694 1.140 RESID 85 (R): CB 29.877 29.877 29.494 0.383 RESID 85 (R): H 8.720 8.720 7.933 0.787 RESID 86 (N): N 115.109 115.109 116.748 -1.639 RESID 86 (N): HA 4.349 4.349 4.470 -0.121 RESID 86 (N): C 177.923 177.923 177.367 0.556 RESID 86 (N): CA 56.539 56.539 56.581 -0.042 RESID 86 (N): CB 38.013 38.013 38.670 -0.657 RESID 86 (N): H 7.892 7.892 8.324 -0.432 RESID 87 (K): N 120.739 120.739 120.916 -0.177 RESID 87 (K): HA 4.061 4.061 4.004 0.057 RESID 87 (K): C 179.724 179.724 178.990 0.734 RESID 87 (K): CA 59.869 59.869 59.944 -0.075 RESID 87 (K): CB 31.714 31.714 32.506 -0.792 RESID 87 (K): H 7.687 7.687 8.140 -0.453 RESID 88 (Y): N 120.461 120.461 118.973 1.488 RESID 88 (Y): HA 3.998 3.998 4.215 -0.217 RESID 88 (Y): C 178.911 178.911 177.979 0.932 RESID 88 (Y): CA 62.794 62.794 61.956 0.838 RESID 88 (Y): CB 38.270 38.270 38.325 -0.055 RESID 88 (Y): H 8.418 8.418 8.456 -0.038 RESID 89 (V): N 120.906 120.906 119.270 1.636 RESID 89 (V): HA 3.460 3.460 3.763 -0.303 RESID 89 (V): C 178.153 178.153 177.369 0.784 RESID 89 (V): CA 67.787 67.787 66.593 1.194 RESID 89 (V): CB 31.781 31.781 31.732 0.049 RESID 89 (V): H 8.651 8.651 8.368 0.283 RESID 90 (Q): N 117.370 117.370 119.043 -1.673 RESID 90 (Q): HA 3.946 3.946 3.991 -0.045 RESID 90 (Q): C 179.230 179.230 178.806 0.424 RESID 90 (Q): CA 59.095 59.095 59.576 -0.481 RESID 90 (Q): CB 28.013 28.013 28.641 -0.628 RESID 90 (Q): H 7.920 7.920 8.575 -0.655 RESID 91 (R): N 119.216 119.216 120.290 -1.074 RESID 91 (R): HA 3.935 3.935 4.043 -0.108 RESID 91 (R): C 178.845 178.845 178.789 0.056 RESID 91 (R): CA 59.041 59.041 59.074 -0.033 RESID 91 (R): CB 30.174 30.174 29.788 0.386 RESID 91 (R): H 7.842 7.842 8.116 -0.274 RESID 92 (F): N 120.877 120.877 121.479 -0.602 RESID 92 (F): HA 3.672 3.672 4.199 -0.527 RESID 92 (F): C 177.890 177.890 177.032 0.858 RESID 92 (F): CA 61.095 61.095 60.959 0.136 RESID 92 (F): CB 38.939 38.939 38.965 -0.026 RESID 92 (F): H 8.154 8.154 8.766 -0.612 RESID 93 (Q): N 116.618 116.618 117.427 -0.809 RESID 93 (Q): HA 3.816 3.816 3.843 -0.027 RESID 93 (Q): C 177.769 177.769 178.034 -0.265 RESID 93 (Q): CA 57.915 57.915 57.258 0.657 RESID 93 (Q): CB 28.344 28.344 28.413 -0.069 RESID 93 (Q): H 8.371 8.371 8.653 -0.282 RESID 94 (A): N 119.167 119.167 120.214 -1.047 RESID 94 (A): HA 4.081 4.081 4.137 -0.056 RESID 94 (A): C 179.065 179.065 177.826 1.239 RESID 94 (A): CA 53.947 53.947 54.683 -0.736 RESID 94 (A): CB 18.723 18.723 18.687 0.036 RESID 94 (A): H 7.665 7.665 7.825 -0.160 RESID 95 (T): N 109.028 109.028 113.431 -4.403 RESID 95 (T): HA 4.022 4.022 4.072 -0.050 RESID 95 (T): C 175.022 175.022 176.408 -1.386 RESID 95 (T): CA 63.130 63.130 64.124 -0.994 RESID 95 (T): CB 69.716 69.716 69.463 0.253 RESID 95 (T): H 7.414 7.414 7.306 0.108 RESID 96 (Y): N 120.700 120.700 120.550 0.150 RESID 96 (Y): HA 4.173 4.173 4.493 -0.320 RESID 96 (Y): C 175.758 175.758 174.925 0.833 RESID 96 (Y): CA 58.662 58.662 58.181 0.481 RESID 96 (Y): CB 38.425 38.425 35.419 3.006 RESID 96 (Y): H 7.593 7.593 8.035 -0.442 RESID 97 (N): N 118.895 118.895 117.439 1.456 RESID 97 (N): HA 4.495 4.495 4.454 0.041 RESID 97 (N): C 174.879 174.879 175.530 -0.651 RESID 97 (N): CA 53.038 53.038 55.522 -2.483 RESID 97 (N): CB 38.883 38.883 39.469 -0.586 RESID 97 (N): H 7.880 7.880 8.006 -0.126 RESID 98 (N): N 118.142 118.142 115.998 2.144 RESID 98 (N): HA 4.517 4.517 4.780 -0.263 RESID 98 (N): C 175.242 175.242 174.402 0.840 RESID 98 (N): CA 53.241 53.241 54.297 -1.056 RESID 98 (N): CB 38.891 38.891 39.193 -0.302 RESID 98 (N): H 8.049 8.049 7.645 0.404 RESID 99 (A): N 123.158 123.158 122.538 0.620 RESID 99 (A): HA 4.221 4.221 4.578 -0.357 RESID 99 (A): C 178.318 178.318 177.403 0.915 RESID 99 (A): CA 53.033 53.033 52.341 0.692 RESID 99 (A): CB 19.190 19.190 18.799 0.391 RESID 99 (A): H 8.074 8.074 8.422 -0.348 RESID 100 (T): N 111.603 111.603 111.256 0.347 RESID 100 (T): HA 4.185 4.185 3.921 0.264 RESID 100 (T): C 175.165 175.165 174.916 0.249 RESID 100 (T): CA 62.241 62.241 63.362 -1.121 RESID 100 (T): CB 69.704 69.704 67.032 2.672 RESID 100 (T): H 7.962 7.962 7.874 0.088 RESID 101 (E): N 121.750 121.750 118.946 2.804 RESID 101 (E): HA 4.189 4.189 4.182 0.007 RESID 101 (E): C 176.802 176.802 176.929 -0.127 RESID 101 (E): CA 56.896 56.896 57.937 -1.041 RESID 101 (E): CB 30.091 30.091 28.515 1.576 RESID 101 (E): H 8.222 8.222 8.577 -0.355 RESID 102 (Q): N 119.603 119.603 118.269 1.334 RESID 102 (Q): HA 4.151 4.151 4.401 -0.250 RESID 102 (Q): C 176.318 176.318 174.355 1.963 RESID 102 (Q): CA 56.038 56.038 54.568 1.470 RESID 102 (Q): CB 29.479 29.479 28.772 0.707 RESID 102 (Q): H 8.223 8.223 8.006 0.217 RESID 103 (E): N 120.937 120.937 118.759 2.178 RESID 103 (E): HA 4.139 4.139 4.288 -0.149 RESID 103 (E): C 177.252 177.252 176.973 0.279 RESID 103 (E): CA 57.052 57.052 56.328 0.724 RESID 103 (E): CB 30.312 30.312 30.670 -0.358 RESID 103 (E): H 8.300 8.300 7.394 0.906 RESID 104 (G): N 108.984 108.984 112.114 -3.130 RESID 104 (G): C 174.319 174.319 173.976 0.343 RESID 104 (G): CA 45.491 45.491 45.602 -0.111 RESID 104 (G): H 8.362 8.362 8.574 -0.212 RESID 105 (K): N 119.978 119.978 119.930 0.048 RESID 105 (K): HA 4.265 4.265 3.967 0.298 RESID 105 (K): C 176.714 176.714 177.033 -0.319 RESID 105 (K): CA 56.271 56.271 56.639 -0.368 RESID 105 (K): CB 33.275 33.275 32.075 1.200 RESID 105 (K): H 7.994 7.994 7.856 0.138 RESID 106 (T): N 114.432 114.432 112.132 2.300 RESID 106 (T): HA 4.205 4.205 4.384 -0.179 RESID 106 (T): C 174.055 174.055 174.124 -0.069 RESID 106 (T): CA 61.841 61.841 62.841 -1.000 RESID 106 (T): CB 69.768 69.768 69.349 0.419 RESID 106 (T): H 8.030 8.030 8.226 -0.196 RESID 107 (Y): N 122.272 122.272 117.622 4.650 RESID 107 (Y): HA 4.506 4.506 4.827 -0.321 RESID 107 (Y): C 175.340 175.340 174.053 1.287 RESID 107 (Y): CA 57.651 57.651 55.950 1.701 RESID 107 (Y): CB 39.115 39.115 38.263 0.852 RESID 107 (Y): H 8.157 8.157 7.253 0.904 RESID 108 (I): N 123.219 123.219 122.375 0.844 RESID 108 (I): HA 3.988 3.988 4.451 -0.463 RESID 108 (I): C 175.857 175.857 174.528 1.329 RESID 108 (I): CA 60.583 60.583 61.104 -0.521 RESID 108 (I): CB 39.016 39.016 40.691 -1.675 RESID 108 (I): H 8.039 8.039 7.716 0.323 RESID 109 (Q): N 124.364 124.364 123.956 0.408 RESID 109 (Q): HA 4.105 4.105 4.772 -0.667 RESID 109 (Q): C 176.494 176.494 174.952 1.542 RESID 109 (Q): CA 56.295 56.295 54.785 1.510 RESID 109 (Q): CB 29.114 29.114 33.724 -4.610 RESID 109 (Q): H 8.351 8.351 8.593 -0.242 RESID 110 (G): N 110.412 110.412 109.703 0.709 RESID 110 (G): C 173.945 173.945 173.377 0.568 RESID 110 (G): CA 45.280 45.280 45.382 -0.102 RESID 110 (G): H 8.393 8.393 9.007 -0.614 RESID 111 (E): N 119.844 119.844 120.810 -0.966 RESID 111 (E): HA 4.364 4.364 4.271 0.093 RESID 111 (E): C 176.835 176.835 175.449 1.386 RESID 111 (E): CA 56.102 56.102 55.749 0.353 RESID 111 (E): CB 31.042 31.042 30.095 0.947 RESID 111 (E): H 8.048 8.048 7.983 0.065 RESID 112 (T): N 115.918 115.918 109.982 5.936 RESID 112 (T): HA 4.542 4.542 4.661 -0.119 RESID 112 (T): C 173.604 173.604 173.630 -0.026 RESID 112 (T): CA 59.839 59.839 58.572 1.267 RESID 112 (T): CB 68.958 68.958 70.195 -1.237 RESID 112 (T): H 8.316 8.316 8.080 0.236 RESID 113 (P): HA 4.245 4.245 4.391 -0.146 RESID 113 (P): C 178.355 178.355 178.849 -0.494 RESID 113 (P): CA 64.445 64.445 65.308 -0.863 RESID 113 (P): CB 31.900 31.900 32.005 -0.105 RESID 114 (E): N 117.729 117.729 118.283 -0.554 RESID 114 (E): HA 4.044 4.044 4.038 0.006 RESID 114 (E): C 178.505 178.505 178.590 -0.085 RESID 114 (E): CA 58.862 58.862 59.432 -0.570 RESID 114 (E): CB 29.464 29.464 29.105 0.359 RESID 114 (E): H 8.486 8.486 8.882 -0.396 RESID 115 (Q): N 120.000 120.000 119.251 0.749 RESID 115 (Q): HA 4.073 4.073 4.036 0.037 RESID 115 (Q): C 177.747 177.747 177.840 -0.093 RESID 115 (Q): CA 57.373 57.373 58.786 -1.413 RESID 115 (Q): CB 28.959 28.959 28.544 0.415 RESID 115 (Q): H 7.950 7.950 7.724 0.226 RESID 116 (A): N 123.137 123.137 121.378 1.759 RESID 116 (A): HA 4.054 4.054 4.019 0.035 RESID 116 (A): C 179.219 179.219 179.417 -0.198 RESID 116 (A): CA 54.150 54.150 55.125 -0.975 RESID 116 (A): CB 18.688 18.688 18.228 0.460 RESID 116 (A): H 8.308 8.308 7.701 0.607 RESID 117 (N): N 115.870 115.870 116.723 -0.853 RESID 117 (N): HA 4.493 4.493 4.446 0.047 RESID 117 (N): C 176.252 176.252 176.960 -0.708 RESID 117 (N): CA 54.662 54.662 55.522 -0.860 RESID 117 (N): CB 38.772 38.772 38.638 0.134 RESID 117 (N): H 8.216 8.216 7.558 0.658 RESID 118 (A): N 121.741 121.741 122.698 -0.957 RESID 118 (A): HA 4.086 4.086 4.087 -0.001 RESID 118 (A): C 179.153 179.153 179.361 -0.208 RESID 118 (A): CA 54.154 54.154 54.804 -0.650 RESID 118 (A): CB 18.741 18.741 18.973 -0.232 RESID 118 (A): H 7.852 7.852 8.157 -0.305 RESID 119 (R): N 117.528 117.528 118.788 -1.260 RESID 119 (R): HA 4.014 4.014 4.035 -0.021 RESID 119 (R): C 177.593 177.593 177.800 -0.207 RESID 119 (R): CA 58.086 58.086 58.615 -0.529 RESID 119 (R): CB 30.387 30.387 30.118 0.269 RESID 119 (R): H 7.897 7.897 8.261 -0.364 RESID 120 (Y): N 119.079 119.079 117.658 1.421 RESID 120 (Y): HA 4.347 4.347 4.284 0.063 RESID 120 (Y): C 176.549 176.549 177.188 -0.639 RESID 120 (Y): CA 59.157 59.157 60.157 -1.000 RESID 120 (Y): CB 38.425 38.425 38.712 -0.288 RESID 120 (Y): H 7.861 7.861 7.658 0.203 RESID 121 (L): N 120.192 120.192 120.784 -0.592 RESID 121 (L): HA 4.036 4.036 4.141 -0.105 RESID 121 (L): C 178.076 178.076 175.941 2.135 RESID 121 (L): CA 55.859 55.859 54.588 1.271 RESID 121 (L): CB 42.330 42.330 39.802 2.528 RESID 121 (L): H 7.906 7.906 7.644 0.262 RESID 122 (K): N 119.592 119.592 121.766 -2.174 RESID 122 (K): HA 4.107 4.107 4.153 -0.046 RESID 122 (K): C 177.076 177.076 176.234 0.842 RESID 122 (K): CA 57.162 57.162 57.343 -0.181 RESID 122 (K): CB 32.829 32.829 32.414 0.414 RESID 122 (K): H 7.837 7.837 7.807 0.030 RESID 123 (R): N 120.579 120.579 123.958 -3.379 RESID 123 (R): HA 4.205 4.205 4.538 -0.333 RESID 123 (R): C 177.000 177.000 174.794 2.206 RESID 123 (R): CA 56.805 56.805 55.706 1.099 RESID 123 (R): CB 30.714 30.714 32.175 -1.462 RESID 123 (R): H 7.963 7.963 8.405 -0.442 RESID 124 (V): N 119.201 119.201 121.073 -1.872 RESID 124 (V): HA 3.972 3.972 4.315 -0.343 RESID 124 (V): C 177.109 177.109 175.835 1.274 RESID 124 (V): CA 62.807 62.807 61.862 0.945 RESID 124 (V): CB 32.573 32.573 32.232 0.341 RESID 124 (V): H 8.021 8.021 8.537 -0.516 RESID 125 (G): N 110.920 110.920 110.673 0.247 RESID 125 (G): C 174.121 174.121 175.059 -0.938 RESID 125 (G): CA 45.477 45.477 45.567 -0.090 RESID 125 (G): H 8.232 8.232 8.548 -0.316 RESID 126 (A): N 122.742 122.742 122.526 0.216 RESID 126 (A): HA 4.200 4.200 3.886 0.314 RESID 126 (A): C 177.835 177.835 176.794 1.041 RESID 126 (A): CA 52.604 52.604 52.643 -0.039 RESID 126 (A): CB 19.365 19.365 17.446 1.919 RESID 126 (A): H 7.975 7.975 7.802 0.173 RESID 127 (A): N 121.841 121.841 120.883 0.958 RESID 127 (A): HA 4.167 4.167 4.303 -0.136 RESID 127 (A): C 177.747 177.747 176.548 1.199 RESID 127 (A): CA 52.630 52.630 52.212 0.418 RESID 127 (A): CB 19.223 19.223 19.734 -0.511 RESID 127 (A): H 8.167 8.167 8.034 0.133 RESID 128 (N): N 116.418 116.418 120.578 -4.160 RESID 128 (N): HA 4.583 4.583 4.757 -0.174 RESID 128 (N): C 175.131 175.131 173.361 1.770 RESID 128 (N): CA 53.322 53.322 52.710 0.612 RESID 128 (N): CB 38.847 38.847 40.204 -1.357 RESID 128 (N): H 8.215 8.215 9.010 -0.795 RESID 129 (N): N 118.026 118.026 121.207 -3.181 RESID 129 (N): HA 4.567 4.567 4.705 -0.138 RESID 129 (N): C 175.155 175.155 174.465 0.690 RESID 129 (N): CA 53.480 53.480 53.423 0.057 RESID 129 (N): CB 38.787 38.787 39.347 -0.560 RESID 129 (N): H 8.224 8.224 8.518 -0.294 RESID 130 (Q): N 119.026 119.026 118.846 0.180 RESID 130 (Q): HA 4.185 4.185 4.628 -0.443 RESID 130 (Q): C 175.568 175.568 174.536 1.032 RESID 130 (Q): CA 56.182 56.182 55.139 1.043 RESID 130 (Q): CB 29.460 29.460 31.897 -2.437 RESID 130 (Q): H 8.218 8.218 8.561 -0.343 RESID 131 (N): N 119.416 119.416 118.823 0.593 RESID 131 (N): HA 4.878 4.878 5.183 -0.305 RESID 131 (N): C 173.421 173.421 173.144 0.277 RESID 131 (N): CA 51.273 51.273 51.797 -0.524 RESID 131 (N): CB 38.907 38.907 40.248 -1.341 RESID 131 (N): H 8.350 8.350 8.830 -0.480 RESID 132 (P): HA 4.307 4.307 4.697 -0.390 RESID 132 (P): C 176.890 176.890 176.053 0.837 RESID 132 (P): CA 63.235 63.235 62.846 0.390 RESID 132 (P): CB 32.138 32.138 32.932 -0.794 RESID 133 (A): N 122.558 122.558 122.597 -0.039 RESID 133 (A): HA 4.202 4.202 4.267 -0.065 RESID 133 (A): C 177.747 177.747 177.448 0.299 RESID 133 (A): CA 52.465 52.465 52.191 0.274 RESID 133 (A): CB 19.155 19.155 19.115 0.040 RESID 133 (A): H 8.187 8.187 8.260 -0.073 RESID 134 (A): N 122.193 122.193 121.128 1.065 RESID 134 (A): HA 4.163 4.163 4.124 0.039 RESID 134 (A): C 177.953 177.953 176.748 1.205 RESID 134 (A): CA 52.725 52.725 52.167 0.558 RESID 134 (A): CB 19.312 19.312 18.820 0.492 RESID 134 (A): H 8.038 8.038 7.870 0.168 RESID 135 (E): N 118.884 118.884 118.807 0.077 RESID 135 (E): HA 4.136 4.136 4.366 -0.230 RESID 135 (E): C 176.274 176.274 175.442 0.832 RESID 135 (E): CA 56.686 56.686 56.655 0.031 RESID 135 (E): CB 30.476 30.476 29.989 0.487 RESID 135 (E): H 8.231 8.231 8.730 -0.499 RESID 136 (D): N 120.916 120.916 119.647 1.269 RESID 136 (D): HA 4.480 4.480 4.679 -0.199 RESID 136 (D): C 176.615 176.615 177.622 -1.007 RESID 136 (D): CA 54.701 54.701 53.992 0.709 RESID 136 (D): CB 41.317 41.317 40.761 0.556 RESID 136 (D): H 8.258 8.258 8.142 0.116 RESID 137 (K): N 121.719 121.719 121.152 0.567 RESID 137 (K): HA 4.210 4.210 4.274 -0.064 RESID 137 (K): C 177.483 177.483 177.615 -0.132 RESID 137 (K): CA 56.745 56.745 56.448 0.297 RESID 137 (K): CB 32.522 32.522 32.217 0.305 RESID 137 (K): H 8.284 8.284 8.132 0.152 RESID 138 (G): N 108.480 108.480 108.118 0.362 RESID 138 (G): C 174.154 174.154 174.382 -0.228 RESID 138 (G): CA 45.663 45.663 45.276 0.387 RESID 138 (G): H 8.377 8.377 8.066 0.311 RESID 139 (A): N 122.732 122.732 121.720 1.012 RESID 139 (A): HA 4.300 4.300 4.050 0.250 RESID 139 (A): C 178.164 178.164 177.806 0.358 RESID 139 (A): CA 52.793 52.793 51.898 0.895 RESID 139 (A): CB 19.354 19.354 18.006 1.347 RESID 139 (A): H 8.006 8.006 8.244 -0.238 RESID 140 (T): N 112.414 112.414 115.193 -2.779 RESID 140 (T): HA 4.285 4.285 4.109 0.176 RESID 140 (T): C 174.670 174.670 174.381 0.289 RESID 140 (T): CA 61.672 61.672 62.498 -0.826 RESID 140 (T): CB 69.764 69.764 67.934 1.830 RESID 140 (T): H 8.091 8.091 8.223 -0.132 RESID 141 (T): N 118.127 118.127 119.253 -1.126 RESID 141 (T): HA 4.538 4.538 4.030 0.508 RESID 141 (T): C 172.989 172.989 172.699 0.290 RESID 141 (T): CA 59.935 59.935 62.431 -2.496 RESID 141 (T): CB 69.680 69.680 67.858 1.822 RESID 141 (T): H 8.135 8.135 8.290 -0.155 RESID 142 (P): HA 4.305 4.305 4.334 -0.029 RESID 142 (P): C 177.098 177.098 176.922 0.176 RESID 142 (P): CA 63.549 63.549 62.915 0.634 RESID 142 (P): CB 32.102 32.102 31.356 0.746 RESID 143 (A): N 123.195 123.195 130.199 -7.004 RESID 143 (A): HA 4.205 4.205 4.307 -0.102 RESID 143 (A): C 178.307 178.307 176.874 1.433 RESID 143 (A): CA 52.886 52.886 51.298 1.588 RESID 143 (A): CB 19.282 19.282 17.615 1.667 RESID 143 (A): H 8.327 8.327 8.348 -0.021 RESID 144 (S): N 114.303 114.303 114.178 0.125 RESID 144 (S): HA 4.324 4.324 4.122 0.202 RESID 144 (S): C 175.231 175.231 172.920 2.311 RESID 144 (S): CA 58.478 58.478 59.127 -0.648 RESID 144 (S): CB 63.893 63.893 63.196 0.697 RESID 144 (S): H 8.192 8.192 8.178 0.014 RESID 145 (K): N 122.586 122.586 121.335 1.251 RESID 145 (K): HA 4.175 4.175 4.528 -0.353 RESID 145 (K): C 177.331 177.331 175.651 1.680 RESID 145 (K): CA 57.218 57.218 56.430 0.788 RESID 145 (K): CB 32.760 32.760 32.411 0.349 RESID 145 (K): H 8.343 8.343 8.463 -0.120 RESID 146 (E): N 120.369 120.369 120.835 -0.466 RESID 146 (E): HA 4.140 4.140 4.301 -0.161 RESID 146 (E): C 177.356 177.356 176.401 0.955 RESID 146 (E): CA 56.956 56.956 56.440 0.516 RESID 146 (E): CB 29.880 29.880 30.117 -0.238 RESID 146 (E): H 8.267 8.267 8.467 -0.200 RESID 147 (E): N 120.931 120.931 118.847 2.084 RESID 147 (E): HA 4.119 4.119 4.094 0.025 RESID 147 (E): C 177.176 177.176 176.894 0.282 RESID 147 (E): CA 57.401 57.401 56.777 0.624 RESID 147 (E): CB 30.145 30.145 29.521 0.624 RESID 147 (E): H 8.237 8.237 8.605 -0.368 RESID 148 (A): N 123.637 123.637 122.330 1.307 RESID 148 (A): HA 4.163 4.163 4.216 -0.053 RESID 148 (A): C 178.562 178.562 177.370 1.192 RESID 148 (A): CA 53.382 53.382 52.146 1.236 RESID 148 (A): CB 18.897 18.897 17.349 1.548 RESID 148 (A): H 8.167 8.167 8.242 -0.075 RESID 149 (K): N 118.968 118.968 120.315 -1.347 RESID 149 (K): HA 4.147 4.147 4.209 -0.062 RESID 149 (K): C 177.645 177.645 176.351 1.294 RESID 149 (K): CA 57.162 57.162 56.167 0.995 RESID 149 (K): CB 32.812 32.812 32.958 -0.146 RESID 149 (K): H 8.048 8.048 7.809 0.239 RESID 150 (K): N 121.244 121.244 119.649 1.595 RESID 150 (K): HA 4.147 4.147 4.114 0.033 RESID 150 (K): C 177.582 177.582 175.020 2.562 RESID 150 (K): CA 57.401 57.401 56.975 0.426 RESID 150 (K): CB 32.994 32.994 32.445 0.549 RESID 150 (K): H 8.131 8.131 8.532 -0.401 RESID 151 (S): N 115.843 115.843 116.354 -0.511 RESID 151 (S): HA 4.311 4.311 4.576 -0.265 RESID 151 (S): C 175.417 175.417 172.251 3.166 RESID 151 (S): CA 59.247 59.247 58.148 1.099 RESID 151 (S): CB 63.593 63.593 63.787 -0.194 RESID 151 (S): H 8.229 8.229 8.428 -0.199 RESID 152 (E): N 122.338 122.338 123.864 -1.526 RESID 152 (E): HA 4.144 4.144 4.725 -0.581 RESID 152 (E): C 177.135 177.135 174.034 3.101 RESID 152 (E): CA 57.430 57.430 56.401 1.029 RESID 152 (E): CB 30.208 30.208 31.119 -0.911 RESID 152 (E): H 8.312 8.312 8.424 -0.112 RESID 153 (A): N 123.058 123.058 125.409 -2.351 RESID 153 (A): HA 4.130 4.130 4.291 -0.161 RESID 153 (A): C 178.426 178.426 176.820 1.606 RESID 153 (A): CA 53.321 53.321 52.134 1.187 RESID 153 (A): CB 18.996 18.996 19.160 -0.164 RESID 153 (A): H 8.092 8.092 8.436 -0.344 RESID 154 (A): N 121.307 121.307 124.862 -3.555 RESID 154 (A): HA 4.150 4.150 4.245 -0.095 RESID 154 (A): C 178.483 178.483 176.934 1.549 RESID 154 (A): CA 53.174 53.174 52.554 0.620 RESID 154 (A): CB 19.013 19.013 18.122 0.891 RESID 154 (A): H 8.013 8.013 8.164 -0.151 RESID 155 (A): N 121.517 121.517 126.197 -4.680 RESID 155 (A): HA 4.150 4.150 4.622 -0.472 RESID 155 (A): C 178.670 178.670 177.256 1.414 RESID 155 (A): CA 53.136 53.136 51.809 1.327 RESID 155 (A): CB 19.055 19.055 20.598 -1.542 RESID 155 (A): H 7.986 7.986 8.002 -0.016 RESID 156 (K): N 118.967 118.967 119.176 -0.209 RESID 156 (K): HA 4.123 4.123 3.754 0.369 RESID 156 (K): C 177.120 177.120 177.197 -0.077 RESID 156 (K): CA 57.118 57.118 58.490 -1.372 RESID 156 (K): CB 32.901 32.901 31.867 1.034 RESID 156 (K): H 8.054 8.054 8.717 -0.663 RESID 157 (N): N 117.758 117.758 116.385 1.373 RESID 157 (N): HA 4.500 4.500 4.288 0.212 RESID 157 (N): C 175.326 175.326 175.216 0.110 RESID 157 (N): CA 54.458 54.458 55.364 -0.906 RESID 157 (N): CB 38.994 38.994 37.607 1.387 RESID 157 (N): H 8.207 8.207 8.517 -0.310 RESID 158 (A): N 123.238 123.238 122.909 0.329 RESID 158 (A): HA 4.194 4.194 4.564 -0.370 RESID 158 (A): C 178.494 178.494 175.790 2.704 RESID 158 (A): CA 53.028 53.028 52.115 0.913 RESID 158 (A): CB 19.069 19.069 20.817 -1.748 RESID 158 (A): H 8.066 8.066 8.087 -0.021 RESID 159 (G): N 106.816 106.816 107.323 -0.507 RESID 159 (G): C 174.529 174.529 173.068 1.461 RESID 159 (G): CA 45.508 45.508 44.643 0.865 RESID 159 (G): H 8.262 8.262 8.113 0.149 RESID 160 (K): N 119.667 119.667 117.996 1.671 RESID 160 (K): HA 4.204 4.204 4.410 -0.206 RESID 160 (K): C 176.769 176.769 175.585 1.184 RESID 160 (K): CA 56.333 56.333 57.263 -0.930 RESID 160 (K): CB 33.206 33.206 31.617 1.589 RESID 160 (K): H 7.972 7.972 9.964 -1.992 RESID 161 (A): N 124.164 124.164 122.415 1.749 RESID 161 (A): HA 4.204 4.204 5.258 -1.054 RESID 161 (A): C 177.692 177.692 175.502 2.190 RESID 161 (A): CA 52.607 52.607 52.226 0.381 RESID 161 (A): CB 19.264 19.264 21.222 -1.958 RESID 161 (A): H 8.220 8.220 8.874 -0.654 RESID 162 (A): N 122.558 122.558 120.550 2.008 RESID 162 (A): HA 4.196 4.196 5.286 -1.090 RESID 162 (A): C 178.479 178.479 177.475 1.004 RESID 162 (A): CA 52.814 52.814 52.053 0.761 RESID 162 (A): CB 19.324 19.324 20.506 -1.182 RESID 162 (A): H 8.145 8.145 9.692 -1.547 RESID 163 (G): N 107.088 107.088 107.166 -0.078 RESID 163 (G): C 174.176 174.176 174.520 -0.344 RESID 163 (G): CA 45.398 45.398 45.977 -0.579 RESID 163 (G): H 8.221 8.221 8.976 -0.755 RESID 164 (K): N 119.914 119.914 119.520 0.394 RESID 164 (K): HA 4.208 4.208 4.020 0.188 RESID 164 (K): C 176.285 176.285 175.583 0.702 RESID 164 (K): CA 56.210 56.210 56.525 -0.315 RESID 164 (K): CB 33.330 33.330 32.077 1.253 RESID 164 (K): H 7.985 7.985 8.384 -0.399 RESID 165 (A): N 124.487 124.487 121.191 3.296 RESID 165 (A): HA 4.207 4.207 4.150 0.057 RESID 165 (A): C 177.450 177.450 176.735 0.715 RESID 165 (A): CA 52.085 52.085 52.543 -0.458 RESID 165 (A): CB 19.379 19.379 18.248 1.131 RESID 165 (A): H 8.195 8.195 7.989 0.206 RESID 166 (L): N 122.587 122.587 122.280 0.307 RESID 166 (L): HA 4.490 4.490 4.781 -0.291 RESID 166 (L): C 175.557 175.557 174.937 0.620 RESID 166 (L): CA 52.863 52.863 52.910 -0.047 RESID 166 (L): CB 41.637 41.637 42.068 -0.431 RESID 166 (L): H 8.171 8.171 8.029 0.142 RESID 167 (P): HA 4.329 4.329 4.627 -0.298 RESID 167 (P): C 177.120 177.120 175.822 1.298 RESID 167 (P): CA 62.975 62.975 62.687 0.288 RESID 167 (P): CB 32.288 32.288 32.549 -0.261 RESID 168 (K): N 121.028 121.028 119.071 1.957 RESID 168 (K): HA 4.232 4.232 4.445 -0.213 RESID 168 (K): C 177.186 177.186 175.856 1.330 RESID 168 (K): CA 56.533 56.533 55.594 0.939 RESID 168 (K): CB 33.177 33.177 33.786 -0.609 RESID 168 (K): H 8.407 8.407 8.046 0.361 RESID 169 (T): N 114.199 114.199 114.263 -0.064 RESID 169 (T): HA 4.302 4.302 3.944 0.358 RESID 169 (T): C 174.626 174.626 175.919 -1.293 RESID 169 (T): CA 61.484 61.484 64.478 -2.994 RESID 169 (T): CB 69.446 69.446 67.676 1.770 RESID 169 (T): H 8.066 8.066 8.584 -0.518 RESID 170 (S): N 117.128 117.128 120.945 -3.817 RESID 170 (S): HA 4.670 4.670 4.519 0.151 RESID 170 (S): C 174.275 174.275 174.610 -0.335 RESID 170 (S): CA 58.323 58.323 57.986 0.338 RESID 170 (S): CB 63.519 63.519 62.524 0.995 RESID 170 (S): H 8.252 8.252 8.375 -0.123 RESID 171 (A): N 125.482 125.482 123.420 2.062 RESID 171 (A): HA 4.238 4.238 4.269 -0.031 RESID 171 (A): C 177.683 177.683 177.017 0.666 RESID 171 (A): CA 52.580 52.580 52.964 -0.384 RESID 171 (A): CB 19.397 19.397 18.956 0.441 RESID 171 (A): H 8.256 8.256 8.027 0.229 RESID 172 (V): N 118.703 118.703 117.288 1.415 RESID 172 (V): HA 3.906 3.906 4.493 -0.587 RESID 172 (V): C 176.077 176.077 174.726 1.351 RESID 172 (V): CA 62.194 62.194 61.603 0.591 RESID 172 (V): CB 32.858 32.858 34.467 -1.609 RESID 172 (V): H 7.944 7.944 7.445 0.499 RESID 173 (K): N 124.438 124.438 123.743 0.695 RESID 173 (K): C 176.175 176.175 175.414 0.761 RESID 173 (K): CA 57.432 57.432 55.632 1.800 RESID 173 (K): CB 29.838 29.838 33.780 -3.942 RESID 173 (K): H 8.225 8.225 8.426 -0.201 N HA C CA CB H RESID 3 (D): -0.752 ----- -0.351 1.008 -2.060 0.175 RESID 4 (E): -3.326 -0.051 -0.771 -0.770 0.515 -0.352 RESID 5 (A): -0.013 -0.148 0.960 0.143 0.313 0.351 RESID 6 (T): -0.986 0.272 1.629 -0.300 1.526 0.030 RESID 7 (D): 0.230 0.009 0.946 0.430 0.311 0.157 RESID 8 (A): -3.696 -0.320 1.407 1.165 -1.002 -0.321 RESID 9 (A): -2.351 -0.394 1.965 0.778 -0.815 -0.483 RESID 10 (R): -3.836 -0.346 1.187 1.174 -0.629 -0.328 RESID 11 (N): -2.034 -0.254 0.485 1.614 -0.075 -0.325 RESID 12 (N): -0.024 -0.025 0.858 -0.209 -0.199 -0.031 RESID 13 (D): -1.747 -0.389 0.929 1.679 -1.448 -0.362 RESID 14 (G): 1.662 ----- 1.638 0.256 ----- 0.074 RESID 15 (A): -2.546 0.116 1.362 1.450 -0.019 0.157 RESID 16 (Y): -7.367 -0.052 0.037 -0.598 0.885 0.999 RESID 17 (Y): -0.215 -0.000 0.783 -1.161 1.893 -0.897 RESID 18 (L): 5.085 -0.509 -1.004 0.466 -0.606 -0.322 RESID 19 (Q): 5.227 0.350 1.649 -1.181 0.761 -0.843 RESID 20 (T): 4.888 -0.495 1.471 -0.720 0.931 0.177 RESID 21 (Q): 0.176 -0.354 1.150 1.442 0.120 -0.209 RESID 22 (F): -3.539 0.297 1.026 -2.246 0.122 0.388 RESID 23 (T): 2.564 0.473 1.935 -0.817 2.174 0.704 RESID 24 (N): 1.399 -0.143 0.489 1.907 -1.662 0.839 RESID 25 (A): 3.126 -0.182 -0.368 -0.164 0.433 -0.553 RESID 26 (D): -1.477 -0.277 1.152 -0.573 -0.780 -0.321 RESID 27 (K): 1.706 -0.162 0.815 0.173 0.071 0.141 RESID 28 (V): -1.144 -1.056 -0.175 -0.515 -0.930 0.379 RESID 29 (N): 0.361 -0.039 1.306 0.353 -0.399 -0.282 RESID 30 (E): -0.769 0.131 -0.108 -0.343 0.483 -0.772 RESID 31 (Y): 1.435 0.039 0.481 0.371 0.587 -0.147 RESID 32 (L): -0.576 -0.134 1.816 0.284 0.033 0.397 RESID 33 (A): 1.157 -0.033 1.164 0.680 -0.734 0.083 RESID 34 (Q): -1.591 -0.058 -0.543 -0.852 -0.381 -0.340 RESID 35 (H): -4.810 0.278 -1.725 0.046 -1.407 -0.432 RESID 36 (D): 1.162 -0.209 -0.786 1.829 3.531 -0.626 RESID 37 (G): -4.888 ----- 1.458 0.367 ----- 0.298 RESID 38 (E): -0.201 0.091 0.619 0.108 0.431 0.071 RESID 39 (I): 2.162 -0.054 0.335 -0.506 0.404 0.099 RESID 40 (R): -3.015 -0.259 0.310 0.865 -0.492 0.068 RESID 41 (A): -0.687 -0.096 1.238 -0.140 -0.145 -0.506 RESID 42 (E): -0.641 -0.034 1.537 0.754 0.254 -0.590 RESID 43 (A): 0.410 -0.344 -1.629 0.307 -1.263 0.478 RESID 44 (A): -6.204 -0.021 -1.120 -0.857 -0.260 -0.371 RESID 45 (A): -2.513 -0.070 0.445 -1.205 -0.128 -0.967 RESID 46 (D): 4.888 0.020 -0.282 0.666 2.197 -0.124 RESID 47 (P): ----- -0.064 1.572 0.263 0.470 ----- RESID 48 (A): 0.327 0.026 1.557 0.161 -0.189 -0.237 RESID 49 (V): 1.277 -0.361 -0.349 -0.262 -0.693 -0.380 RESID 50 (V): 2.002 -0.159 2.533 0.378 1.866 -0.144 RESID 51 (A): -2.609 0.256 1.552 -0.153 0.315 -0.217 RESID 52 (A): 0.322 0.204 1.257 -0.259 0.153 -0.087 RESID 53 (K): 3.275 0.030 -1.105 -0.978 0.014 0.969 RESID 54 (A): 0.252 0.015 2.280 0.658 -0.733 -0.062 RESID 55 (A): -1.624 -0.147 -0.014 0.492 -0.988 -0.336 RESID 56 (L): -0.532 -0.129 -0.081 -0.706 1.194 -0.554 RESID 57 (D): -2.248 -0.227 0.984 0.453 -0.244 0.281 RESID 58 (A): -1.340 -0.112 1.010 0.138 -1.190 -0.230 RESID 59 (V): -2.128 -0.087 0.178 0.163 -0.441 -0.536 RESID 60 (E): 1.639 -0.245 1.185 -1.715 0.657 0.622 RESID 61 (G): 2.815 ----- 0.954 1.398 ----- 0.458 RESID 62 (G): 2.076 ----- -0.381 0.567 ----- 0.806 RESID 63 (S): -3.437 0.100 1.815 -1.152 1.674 0.083 RESID 64 (H): ----- 0.413 -1.272 -2.119 0.265 ----- RESID 65 (N): -4.605 0.288 -1.733 -1.879 -0.076 -0.133 RESID 66 (Y): -2.224 -0.346 -0.806 0.942 0.737 -0.882 RESID 67 (G): -1.069 ----- 1.363 0.260 ----- 0.562 RESID 68 (E): -1.375 0.010 0.270 0.202 -0.019 0.169 RESID 69 (V): 2.400 -0.007 2.186 -0.328 0.789 -0.409 RESID 70 (K): 2.182 0.007 -0.008 0.486 0.372 0.387 RESID 71 (A): -1.249 0.150 1.755 -0.036 -0.299 0.157 RESID 72 (A): -1.590 0.095 1.857 -0.083 -0.249 -0.079 RESID 73 (Y): 0.156 0.053 -1.754 0.891 -0.215 -0.959 RESID 74 (E): 0.115 0.135 0.593 0.198 -0.436 0.344 RESID 75 (A): -2.140 0.089 0.601 0.050 -0.123 -0.085 RESID 76 (A): -1.721 -0.051 1.725 0.130 -1.073 -0.266 RESID 77 (F): 0.193 -0.387 -0.495 2.216 -0.453 0.535 RESID 78 (N): -0.121 0.198 0.115 0.362 0.397 0.107 RESID 79 (N): -2.964 -0.060 0.793 -0.046 -0.073 -0.205 RESID 80 (A): 0.698 0.093 -0.334 0.183 1.462 -0.556 RESID 81 (F): -0.561 -0.509 -0.412 -0.345 0.210 0.892 RESID 82 (N): -1.799 -0.188 0.414 0.014 -0.366 -0.318 RESID 83 (A): -1.714 0.063 2.028 0.315 -0.073 -0.628 RESID 84 (V): 0.996 0.017 1.634 0.732 -0.299 0.131 RESID 85 (R): 1.089 -0.090 0.138 1.140 0.383 0.787 RESID 86 (N): -1.639 -0.121 0.556 -0.042 -0.657 -0.432 RESID 87 (K): -0.177 0.057 0.734 -0.075 -0.792 -0.453 RESID 88 (Y): 1.488 -0.217 0.932 0.838 -0.055 -0.038 RESID 89 (V): 1.636 -0.303 0.784 1.194 0.049 0.283 RESID 90 (Q): -1.673 -0.045 0.424 -0.481 -0.628 -0.655 RESID 91 (R): -1.074 -0.108 0.056 -0.033 0.386 -0.274 RESID 92 (F): -0.602 -0.527 0.858 0.136 -0.026 -0.612 RESID 93 (Q): -0.809 -0.027 -0.265 0.657 -0.069 -0.282 RESID 94 (A): -1.047 -0.056 1.239 -0.736 0.036 -0.160 RESID 95 (T): -4.403 -0.050 -1.386 -0.994 0.253 0.108 RESID 96 (Y): 0.150 -0.320 0.833 0.481 3.006 -0.442 RESID 97 (N): 1.456 0.041 -0.651 -2.483 -0.586 -0.126 RESID 98 (N): 2.144 -0.263 0.840 -1.056 -0.302 0.404 RESID 99 (A): 0.620 -0.357 0.915 0.692 0.391 -0.348 RESID 100 (T): 0.347 0.264 0.249 -1.121 2.672 0.088 RESID 101 (E): 2.804 0.007 -0.127 -1.041 1.576 -0.355 RESID 102 (Q): 1.334 -0.250 1.963 1.470 0.707 0.217 RESID 103 (E): 2.178 -0.149 0.279 0.724 -0.358 0.906 RESID 104 (G): -3.130 ----- 0.343 -0.111 ----- -0.212 RESID 105 (K): 0.048 0.298 -0.319 -0.368 1.200 0.138 RESID 106 (T): 2.300 -0.179 -0.069 -1.000 0.419 -0.196 RESID 107 (Y): 4.650 -0.321 1.287 1.701 0.852 0.904 RESID 108 (I): 0.844 -0.463 1.329 -0.521 -1.675 0.323 RESID 109 (Q): 0.408 -0.667 1.542 1.510 -4.610 -0.242 RESID 110 (G): 0.709 ----- 0.568 -0.102 ----- -0.614 RESID 111 (E): -0.966 0.093 1.386 0.353 0.947 0.065 RESID 112 (T): 5.936 -0.119 -0.026 1.267 -1.237 0.236 RESID 113 (P): ----- -0.146 -0.494 -0.863 -0.105 ----- RESID 114 (E): -0.554 0.006 -0.085 -0.570 0.359 -0.396 RESID 115 (Q): 0.749 0.037 -0.093 -1.413 0.415 0.226 RESID 116 (A): 1.759 0.035 -0.198 -0.975 0.460 0.607 RESID 117 (N): -0.853 0.047 -0.708 -0.860 0.134 0.658 RESID 118 (A): -0.957 -0.001 -0.208 -0.650 -0.232 -0.305 RESID 119 (R): -1.260 -0.021 -0.207 -0.529 0.269 -0.364 RESID 120 (Y): 1.421 0.063 -0.639 -1.000 -0.288 0.203 RESID 121 (L): -0.592 -0.105 2.135 1.271 2.528 0.262 RESID 122 (K): -2.174 -0.046 0.842 -0.181 0.414 0.030 RESID 123 (R): -3.379 -0.333 2.206 1.099 -1.462 -0.442 RESID 124 (V): -1.872 -0.343 1.274 0.945 0.341 -0.516 RESID 125 (G): 0.247 ----- -0.938 -0.090 ----- -0.316 RESID 126 (A): 0.216 0.314 1.041 -0.039 1.919 0.173 RESID 127 (A): 0.958 -0.136 1.199 0.418 -0.511 0.133 RESID 128 (N): -4.160 -0.174 1.770 0.612 -1.357 -0.795 RESID 129 (N): -3.181 -0.138 0.690 0.057 -0.560 -0.294 RESID 130 (Q): 0.180 -0.443 1.032 1.043 -2.437 -0.343 RESID 131 (N): 0.593 -0.305 0.277 -0.524 -1.341 -0.480 RESID 132 (P): ----- -0.390 0.837 0.390 -0.794 ----- RESID 133 (A): -0.039 -0.065 0.299 0.274 0.040 -0.073 RESID 134 (A): 1.065 0.039 1.205 0.558 0.492 0.168 RESID 135 (E): 0.077 -0.230 0.832 0.031 0.487 -0.499 RESID 136 (D): 1.269 -0.199 -1.007 0.709 0.556 0.116 RESID 137 (K): 0.567 -0.064 -0.132 0.297 0.305 0.152 RESID 138 (G): 0.362 ----- -0.228 0.387 ----- 0.311 RESID 139 (A): 1.012 0.250 0.358 0.895 1.347 -0.238 RESID 140 (T): -2.779 0.176 0.289 -0.826 1.830 -0.132 RESID 141 (T): -1.126 0.508 0.290 -2.496 1.822 -0.155 RESID 142 (P): ----- -0.029 0.176 0.634 0.746 ----- RESID 143 (A): -7.004 -0.102 1.433 1.588 1.667 -0.021 RESID 144 (S): 0.125 0.202 2.311 -0.648 0.697 0.014 RESID 145 (K): 1.251 -0.353 1.680 0.788 0.349 -0.120 RESID 146 (E): -0.466 -0.161 0.955 0.516 -0.238 -0.200 RESID 147 (E): 2.084 0.025 0.282 0.624 0.624 -0.368 RESID 148 (A): 1.307 -0.053 1.192 1.236 1.548 -0.075 RESID 149 (K): -1.347 -0.062 1.294 0.995 -0.146 0.239 RESID 150 (K): 1.595 0.033 2.562 0.426 0.549 -0.401 RESID 151 (S): -0.511 -0.265 3.166 1.099 -0.194 -0.199 RESID 152 (E): -1.526 -0.581 3.101 1.029 -0.911 -0.112 RESID 153 (A): -2.351 -0.161 1.606 1.187 -0.164 -0.344 RESID 154 (A): -3.555 -0.095 1.549 0.620 0.891 -0.151 RESID 155 (A): -4.680 -0.472 1.414 1.327 -1.542 -0.016 RESID 156 (K): -0.209 0.369 -0.077 -1.372 1.034 -0.663 RESID 157 (N): 1.373 0.212 0.110 -0.906 1.387 -0.310 RESID 158 (A): 0.329 -0.370 2.704 0.913 -1.748 -0.021 RESID 159 (G): -0.507 ----- 1.461 0.865 ----- 0.149 RESID 160 (K): 1.671 -0.206 1.184 -0.930 1.589 -1.992 RESID 161 (A): 1.749 -1.054 2.190 0.381 -1.958 -0.654 RESID 162 (A): 2.008 -1.090 1.004 0.761 -1.182 -1.547 RESID 163 (G): -0.078 ----- -0.344 -0.579 ----- -0.755 RESID 164 (K): 0.394 0.188 0.702 -0.315 1.253 -0.399 RESID 165 (A): 3.296 0.057 0.715 -0.458 1.131 0.206 RESID 166 (L): 0.307 -0.291 0.620 -0.047 -0.431 0.142 RESID 167 (P): ----- -0.298 1.298 0.288 -0.261 ----- RESID 168 (K): 1.957 -0.213 1.330 0.939 -0.609 0.361 RESID 169 (T): -0.064 0.358 -1.293 -2.994 1.770 -0.518 RESID 170 (S): -3.817 0.151 -0.335 0.338 0.995 -0.123 RESID 171 (A): 2.062 -0.031 0.666 -0.384 0.441 0.229 RESID 172 (V): 1.415 -0.587 1.351 0.591 -1.609 0.499 RESID 173 (K): 0.695 ----- 0.761 1.800 -3.942 -0.201 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 165 Average Difference: 0.242 +/- 2.273 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 180 Average Difference: 0.084 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 172 Average Difference: -0.638 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 172 Average Difference: -0.111 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 161 Average Difference: -0.084 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 165 Average Difference: 0.096 +/- 0.453 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.007 -1.392 RESID 2 (A): CA 51.931 51.931 52.248 -0.317 RESID 2 (A): CB 19.336 19.336 20.489 -1.153 RESID 3 (D): N 119.221 119.221 120.418 -1.197 RESID 3 (D): C 176.000 176.000 174.350 1.650 RESID 3 (D): CA 54.671 54.671 54.633 0.038 RESID 3 (D): CB 41.168 41.168 41.742 -0.574 RESID 3 (D): H 8.604 8.604 8.414 0.190 RESID 4 (E): N 120.721 120.721 121.285 -0.564 RESID 4 (E): HA 4.141 4.141 4.489 -0.348 RESID 4 (E): C 176.725 176.725 174.217 2.508 RESID 4 (E): CA 57.192 57.192 55.864 1.328 RESID 4 (E): CB 30.124 30.124 30.958 -0.834 RESID 4 (E): H 8.524 8.524 8.196 0.328 RESID 5 (A): N 123.768 123.768 126.280 -2.512 RESID 5 (A): HA 4.244 4.244 4.435 -0.191 RESID 5 (A): C 178.450 178.450 175.224 3.226 RESID 5 (A): CA 52.881 52.881 51.917 0.964 RESID 5 (A): CB 19.174 19.174 19.883 -0.709 RESID 5 (A): H 8.381 8.381 8.367 0.014 RESID 6 (T): N 112.206 112.206 111.572 0.634 RESID 6 (T): HA 4.186 4.186 4.698 -0.512 RESID 6 (T): C 174.868 174.868 172.982 1.886 RESID 6 (T): CA 62.343 62.343 61.940 0.403 RESID 6 (T): CB 69.818 69.818 69.285 0.533 RESID 6 (T): H 7.993 7.993 8.085 -0.092 RESID 7 (D): N 121.490 121.490 122.414 -0.924 RESID 7 (D): HA 4.480 4.480 4.848 -0.368 RESID 7 (D): C 176.571 176.571 174.432 2.139 RESID 7 (D): CA 54.839 54.839 54.358 0.481 RESID 7 (D): CB 41.138 41.138 43.007 -1.869 RESID 7 (D): H 8.213 8.213 8.168 0.045 RESID 8 (A): N 123.333 123.333 127.022 -3.689 RESID 8 (A): HA 4.162 4.162 4.632 -0.470 RESID 8 (A): C 178.131 178.131 176.056 2.075 RESID 8 (A): CA 53.132 53.132 52.744 0.388 RESID 8 (A): CB 19.049 19.049 20.213 -1.164 RESID 8 (A): H 8.070 8.070 8.646 -0.576 RESID 9 (A): N 120.874 120.874 122.516 -1.642 RESID 9 (A): HA 4.155 4.155 4.668 -0.513 RESID 9 (A): C 178.241 178.241 175.970 2.271 RESID 9 (A): CA 52.936 52.936 52.188 0.748 RESID 9 (A): CB 18.970 18.970 21.444 -2.474 RESID 9 (A): H 8.037 8.037 8.612 -0.575 RESID 10 (R): N 118.211 118.211 120.636 -2.425 RESID 10 (R): HA 4.175 4.175 4.902 -0.727 RESID 10 (R): C 176.395 176.395 175.732 0.663 RESID 10 (R): CA 56.349 56.349 54.909 1.440 RESID 10 (R): CB 30.709 30.709 29.796 0.913 RESID 10 (R): H 7.934 7.934 8.618 -0.684 RESID 11 (N): N 118.115 118.115 119.179 -1.064 RESID 11 (N): HA 4.590 4.590 4.575 0.015 RESID 11 (N): C 175.253 175.253 174.842 0.411 RESID 11 (N): CA 53.648 53.648 52.849 0.799 RESID 11 (N): CB 38.964 38.964 38.900 0.064 RESID 11 (N): H 8.199 8.199 7.954 0.245 RESID 12 (N): N 118.415 118.415 117.215 1.200 RESID 12 (N): HA 4.585 4.585 4.535 0.050 RESID 12 (N): C 175.165 175.165 173.987 1.178 RESID 12 (N): CA 53.604 53.604 53.525 0.079 RESID 12 (N): CB 38.813 38.813 38.750 0.063 RESID 12 (N): H 8.303 8.303 8.402 -0.099 RESID 13 (D): N 119.625 119.625 122.875 -3.250 RESID 13 (D): HA 4.481 4.481 4.683 -0.202 RESID 13 (D): C 177.044 177.044 175.689 1.355 RESID 13 (D): CA 54.761 54.761 52.821 1.940 RESID 13 (D): CB 41.221 41.221 43.250 -2.029 RESID 13 (D): H 8.192 8.192 8.145 0.047 RESID 14 (G): N 108.182 108.182 106.346 1.836 RESID 14 (G): C 174.461 174.461 173.110 1.351 RESID 14 (G): CA 45.614 45.614 45.654 -0.040 RESID 14 (G): H 8.268 8.268 8.237 0.031 RESID 15 (A): N 122.474 122.474 123.315 -0.841 RESID 15 (A): HA 4.128 4.128 4.781 -0.653 RESID 15 (A): C 177.988 177.988 176.318 1.670 RESID 15 (A): CA 52.704 52.704 51.827 0.877 RESID 15 (A): CB 19.039 19.039 19.433 -0.394 RESID 15 (A): H 7.961 7.961 8.558 -0.597 RESID 16 (Y): N 118.223 118.223 120.466 -2.243 RESID 16 (Y): HA 4.315 4.315 4.237 0.078 RESID 16 (Y): C 176.132 176.132 175.422 0.710 RESID 16 (Y): CA 58.709 58.709 57.944 0.764 RESID 16 (Y): CB 38.657 38.657 35.114 3.543 RESID 16 (Y): H 7.961 7.961 9.131 -1.170 RESID 17 (Y): N 119.362 119.362 114.510 4.852 RESID 17 (Y): HA 4.322 4.322 4.240 0.082 RESID 17 (Y): C 175.747 175.747 173.856 1.891 RESID 17 (Y): CA 58.323 58.323 60.001 -1.677 RESID 17 (Y): CB 38.615 38.615 36.224 2.391 RESID 17 (Y): H 7.750 7.750 8.130 -0.380 RESID 18 (L): N 121.587 121.587 115.686 5.901 RESID 18 (L): HA 4.121 4.121 4.543 -0.422 RESID 18 (L): C 177.395 177.395 177.113 0.282 RESID 18 (L): CA 55.495 55.495 54.941 0.554 RESID 18 (L): CB 42.395 42.395 43.721 -1.326 RESID 18 (L): H 7.776 7.776 7.933 -0.157 RESID 19 (Q): N 119.410 119.410 115.768 3.642 RESID 19 (Q): HA 4.178 4.178 3.929 0.249 RESID 19 (Q): C 176.571 176.571 175.643 0.928 RESID 19 (Q): CA 56.686 56.686 58.058 -1.372 RESID 19 (Q): CB 29.259 29.259 28.280 0.979 RESID 19 (Q): H 8.078 8.078 8.353 -0.275 RESID 20 (T): N 112.828 112.828 109.581 3.247 RESID 20 (T): HA 4.152 4.152 4.269 -0.117 RESID 20 (T): C 174.703 174.703 173.189 1.514 RESID 20 (T): CA 62.225 62.225 63.243 -1.018 RESID 20 (T): CB 69.588 69.588 68.504 1.084 RESID 20 (T): H 7.897 7.897 7.892 0.005 RESID 21 (Q): N 120.484 120.484 120.849 -0.365 RESID 21 (Q): HA 4.145 4.145 4.648 -0.503 RESID 21 (Q): C 175.747 175.747 174.340 1.407 RESID 21 (Q): CA 56.269 56.269 55.653 0.617 RESID 21 (Q): CB 28.945 28.945 28.996 -0.051 RESID 21 (Q): H 8.112 8.112 8.462 -0.350 RESID 22 (F): N 119.271 119.271 120.755 -1.484 RESID 22 (F): HA 4.661 4.661 4.689 -0.028 RESID 22 (F): C 176.274 176.274 174.370 1.904 RESID 22 (F): CA 57.622 57.622 57.244 0.378 RESID 22 (F): CB 39.955 39.955 40.378 -0.423 RESID 22 (F): H 8.001 8.001 7.916 0.085 RESID 23 (T): N 114.028 114.028 115.814 -1.786 RESID 23 (T): HA 4.184 4.184 4.107 0.077 RESID 23 (T): C 174.659 174.659 174.221 0.438 RESID 23 (T): CA 62.125 62.125 64.129 -2.004 RESID 23 (T): CB 69.587 69.587 68.116 1.471 RESID 23 (T): H 8.236 8.236 7.942 0.294 RESID 24 (N): N 119.156 119.156 122.519 -3.363 RESID 24 (N): HA 4.595 4.595 4.773 -0.178 RESID 24 (N): C 175.769 175.769 174.910 0.859 RESID 24 (N): CA 53.826 53.826 52.149 1.677 RESID 24 (N): CB 38.564 38.564 40.619 -2.055 RESID 24 (N): H 8.284 8.284 7.818 0.466 RESID 25 (A): N 122.503 122.503 119.979 2.524 RESID 25 (A): HA 3.974 3.974 4.108 -0.134 RESID 25 (A): C 178.549 178.549 178.740 -0.191 RESID 25 (A): CA 54.516 54.516 54.712 -0.195 RESID 25 (A): CB 18.887 18.887 18.671 0.216 RESID 25 (A): H 8.131 8.131 8.686 -0.555 RESID 26 (D): N 116.807 116.807 118.273 -1.466 RESID 26 (D): HA 4.348 4.348 4.699 -0.351 RESID 26 (D): C 178.736 178.736 178.122 0.614 RESID 26 (D): CA 56.785 56.785 57.312 -0.527 RESID 26 (D): CB 40.350 40.350 41.211 -0.861 RESID 26 (D): H 8.246 8.246 8.453 -0.207 RESID 27 (K): N 119.106 119.106 117.930 1.176 RESID 27 (K): HA 4.065 4.065 4.331 -0.266 RESID 27 (K): C 179.450 179.450 179.121 0.329 RESID 27 (K): CA 58.443 58.443 58.566 -0.123 RESID 27 (K): CB 32.115 32.115 32.188 -0.073 RESID 27 (K): H 7.906 7.906 8.038 -0.132 RESID 28 (V): N 120.261 120.261 121.553 -1.292 RESID 28 (V): HA 2.804 2.804 3.739 -0.935 RESID 28 (V): C 177.285 177.285 177.394 -0.109 RESID 28 (V): CA 65.637 65.637 66.452 -0.815 RESID 28 (V): CB 31.040 31.040 31.906 -0.866 RESID 28 (V): H 7.838 7.838 7.539 0.299 RESID 29 (N): N 117.992 117.992 117.755 0.237 RESID 29 (N): HA 4.314 4.314 4.384 -0.070 RESID 29 (N): C 178.845 178.845 177.713 1.132 RESID 29 (N): CA 56.448 56.448 56.463 -0.015 RESID 29 (N): CB 37.787 37.787 38.095 -0.308 RESID 29 (N): H 8.139 8.139 8.577 -0.438 RESID 30 (E): N 121.014 121.014 120.715 0.299 RESID 30 (E): HA 4.055 4.055 3.987 0.068 RESID 30 (E): C 178.175 178.175 178.453 -0.278 RESID 30 (E): CA 59.604 59.604 59.396 0.208 RESID 30 (E): CB 29.761 29.761 29.057 0.704 RESID 30 (E): H 7.910 7.910 8.396 -0.486 RESID 31 (Y): N 121.437 121.437 121.157 0.280 RESID 31 (Y): HA 4.245 4.245 4.030 0.215 RESID 31 (Y): C 178.867 178.867 177.971 0.896 RESID 31 (Y): CA 61.653 61.653 61.358 0.295 RESID 31 (Y): CB 38.812 38.812 38.057 0.755 RESID 31 (Y): H 7.610 7.610 7.499 0.111 RESID 32 (L): N 118.315 118.315 117.424 0.891 RESID 32 (L): HA 3.659 3.659 3.942 -0.283 RESID 32 (L): C 180.153 180.153 178.474 1.679 RESID 32 (L): CA 57.725 57.725 57.456 0.268 RESID 32 (L): CB 41.548 41.548 41.758 -0.210 RESID 32 (L): H 8.579 8.579 8.482 0.097 RESID 33 (A): N 121.314 121.314 120.407 0.907 RESID 33 (A): HA 4.114 4.114 3.978 0.136 RESID 33 (A): C 181.548 181.548 180.241 1.307 RESID 33 (A): CA 55.039 55.039 54.764 0.275 RESID 33 (A): CB 17.734 17.734 18.601 -0.867 RESID 33 (A): H 7.953 7.953 7.859 0.094 RESID 34 (Q): N 117.231 117.231 117.130 0.101 RESID 34 (Q): HA 3.901 3.901 3.972 -0.071 RESID 34 (Q): C 177.615 177.615 178.437 -0.822 RESID 34 (Q): CA 57.749 57.749 58.046 -0.297 RESID 34 (Q): CB 28.378 28.378 28.098 0.281 RESID 34 (Q): H 8.070 8.070 8.040 0.030 RESID 35 (H): N 111.918 111.918 119.040 -7.122 RESID 35 (H): HA 4.732 4.732 4.335 0.397 RESID 35 (H): C 173.934 173.934 175.647 -1.713 RESID 35 (H): CA 55.347 55.347 55.385 -0.038 RESID 35 (H): CB 28.086 28.086 29.579 -1.493 RESID 35 (H): H 7.256 7.256 7.890 -0.634 RESID 36 (D): N 121.473 121.473 119.911 1.562 RESID 36 (D): HA 4.121 4.121 4.362 -0.241 RESID 36 (D): C 177.164 177.164 178.045 -0.881 RESID 36 (D): CA 59.222 59.222 57.473 1.749 RESID 36 (D): CB 43.886 43.886 40.182 3.704 RESID 36 (D): H 7.094 7.094 7.943 -0.849 RESID 37 (G): N 103.875 103.875 108.593 -4.718 RESID 37 (G): C 177.395 177.395 175.438 1.957 RESID 37 (G): CA 47.485 47.485 46.914 0.571 RESID 37 (G): H 8.736 8.736 7.782 0.954 RESID 38 (E): N 122.558 122.558 122.052 0.506 RESID 38 (E): HA 4.074 4.074 3.942 0.132 RESID 38 (E): C 179.417 179.417 178.623 0.794 RESID 38 (E): CA 59.354 59.354 58.539 0.815 RESID 38 (E): CB 29.799 29.799 29.225 0.574 RESID 38 (E): H 7.783 7.783 8.030 -0.247 RESID 39 (I): N 121.413 121.413 119.887 1.526 RESID 39 (I): HA 3.246 3.246 3.335 -0.089 RESID 39 (I): C 178.417 178.417 177.219 1.198 RESID 39 (I): CA 65.046 65.046 65.402 -0.356 RESID 39 (I): CB 37.715 37.715 37.454 0.261 RESID 39 (I): H 8.047 8.047 7.734 0.313 RESID 40 (R): N 117.064 117.064 119.910 -2.846 RESID 40 (R): HA 3.969 3.969 3.291 0.678 RESID 40 (R): C 179.021 179.021 178.480 0.541 RESID 40 (R): CA 60.849 60.849 58.849 2.000 RESID 40 (R): CB 29.979 29.979 29.753 0.226 RESID 40 (R): H 8.510 8.510 7.542 0.968 RESID 41 (A): N 120.884 120.884 121.376 -0.492 RESID 41 (A): HA 4.117 4.117 3.988 0.129 RESID 41 (A): C 180.823 180.823 179.440 1.383 RESID 41 (A): CA 55.068 55.068 55.126 -0.058 RESID 41 (A): CB 18.045 18.045 18.086 -0.041 RESID 41 (A): H 7.915 7.915 8.274 -0.359 RESID 42 (E): N 118.623 118.623 118.336 0.287 RESID 42 (E): HA 4.024 4.024 3.993 0.031 RESID 42 (E): C 180.285 180.285 178.774 1.511 RESID 42 (E): CA 59.843 59.843 58.675 1.169 RESID 42 (E): CB 29.767 29.767 29.435 0.332 RESID 42 (E): H 7.933 7.933 8.279 -0.346 RESID 43 (A): N 122.509 122.509 121.312 1.197 RESID 43 (A): HA 3.763 3.763 4.000 -0.237 RESID 43 (A): C 178.357 178.357 178.914 -0.557 RESID 43 (A): CA 55.406 55.406 54.527 0.879 RESID 43 (A): CB 17.269 17.269 18.090 -0.821 RESID 43 (A): H 8.434 8.434 8.142 0.292 RESID 44 (A): N 114.523 114.523 117.426 -2.903 RESID 44 (A): HA 4.188 4.188 4.368 -0.180 RESID 44 (A): C 177.416 177.416 177.606 -0.190 RESID 44 (A): CA 53.799 53.799 52.661 1.138 RESID 44 (A): CB 18.670 18.670 19.822 -1.152 RESID 44 (A): H 7.932 7.932 7.666 0.266 RESID 45 (A): N 115.713 115.713 120.196 -4.483 RESID 45 (A): HA 4.235 4.235 4.445 -0.210 RESID 45 (A): C 177.641 177.641 177.283 0.358 RESID 45 (A): CA 51.118 51.118 51.599 -0.481 RESID 45 (A): CB 19.204 19.204 19.060 0.144 RESID 45 (A): H 7.090 7.090 7.588 -0.498 RESID 46 (D): N 123.519 123.519 120.891 2.628 RESID 46 (D): HA 4.644 4.644 4.652 -0.008 RESID 46 (D): C 175.984 175.984 175.987 -0.003 RESID 46 (D): CA 52.811 52.811 52.659 0.152 RESID 46 (D): CB 43.436 43.436 42.053 1.383 RESID 46 (D): H 7.418 7.418 7.450 -0.032 RESID 47 (P): HA 4.119 4.119 4.227 -0.108 RESID 47 (P): C 179.417 179.417 177.876 1.541 RESID 47 (P): CA 65.717 65.717 65.306 0.411 RESID 47 (P): CB 32.289 32.289 31.921 0.368 RESID 48 (A): N 119.935 119.935 120.124 -0.189 RESID 48 (A): HA 4.208 4.208 4.188 0.020 RESID 48 (A): C 181.410 181.410 179.912 1.498 RESID 48 (A): CA 55.188 55.188 55.009 0.179 RESID 48 (A): CB 18.165 18.165 18.383 -0.218 RESID 48 (A): H 8.562 8.562 8.417 0.145 RESID 49 (V): N 121.702 121.702 119.563 2.139 RESID 49 (V): HA 3.459 3.459 3.704 -0.245 RESID 49 (V): C 177.604 177.604 177.937 -0.333 RESID 49 (V): CA 66.655 66.655 66.995 -0.340 RESID 49 (V): CB 31.400 31.400 32.135 -0.735 RESID 49 (V): H 7.719 7.719 7.509 0.210 RESID 50 (V): N 120.070 120.070 117.591 2.479 RESID 50 (V): HA 3.598 3.598 3.780 -0.182 RESID 50 (V): C 180.131 180.131 177.661 2.470 RESID 50 (V): CA 66.686 66.686 66.268 0.418 RESID 50 (V): CB 32.437 32.437 31.207 1.230 RESID 50 (V): H 8.386 8.386 8.475 -0.089 RESID 51 (A): N 120.237 120.237 122.493 -2.256 RESID 51 (A): HA 4.183 4.183 3.988 0.195 RESID 51 (A): C 180.713 180.713 179.211 1.502 RESID 51 (A): CA 55.171 55.171 55.254 -0.083 RESID 51 (A): CB 18.139 18.139 18.024 0.115 RESID 51 (A): H 7.875 7.875 8.265 -0.390 RESID 52 (A): N 121.575 121.575 121.409 0.166 RESID 52 (A): HA 4.192 4.192 4.035 0.157 RESID 52 (A): C 181.021 181.021 179.781 1.240 RESID 52 (A): CA 54.992 54.992 55.401 -0.409 RESID 52 (A): CB 18.272 18.272 18.228 0.044 RESID 52 (A): H 7.869 7.869 8.255 -0.386 RESID 53 (K): N 122.648 122.648 119.336 3.312 RESID 53 (K): HA 3.598 3.598 3.767 -0.169 RESID 53 (K): C 177.472 177.472 178.560 -1.088 RESID 53 (K): CA 57.958 57.958 58.904 -0.946 RESID 53 (K): CB 32.140 32.140 32.452 -0.312 RESID 53 (K): H 9.412 9.412 8.461 0.951 RESID 54 (A): N 120.764 120.764 121.276 -0.512 RESID 54 (A): HA 4.112 4.112 4.137 -0.025 RESID 54 (A): C 181.109 181.109 179.534 1.575 RESID 54 (A): CA 55.138 55.138 54.700 0.438 RESID 54 (A): CB 17.587 17.587 18.273 -0.687 RESID 54 (A): H 7.955 7.955 8.109 -0.154 RESID 55 (A): N 118.857 118.857 120.389 -1.532 RESID 55 (A): HA 4.028 4.028 4.236 -0.208 RESID 55 (A): C 179.977 179.977 179.937 0.040 RESID 55 (A): CA 54.770 54.770 53.692 1.078 RESID 55 (A): CB 17.872 17.872 19.110 -1.238 RESID 55 (A): H 7.454 7.454 8.088 -0.634 RESID 56 (L): N 119.374 119.374 121.494 -2.120 RESID 56 (L): HA 3.925 3.925 4.093 -0.168 RESID 56 (L): C 178.560 178.560 178.683 -0.123 RESID 56 (L): CA 57.096 57.096 57.761 -0.665 RESID 56 (L): CB 42.435 42.435 41.786 0.649 RESID 56 (L): H 7.444 7.444 8.134 -0.690 RESID 57 (D): N 117.939 117.939 119.390 -1.451 RESID 57 (D): HA 4.269 4.269 4.501 -0.232 RESID 57 (D): C 177.197 177.197 176.299 0.898 RESID 57 (D): CA 56.512 56.512 55.944 0.569 RESID 57 (D): CB 40.248 40.248 40.761 -0.513 RESID 57 (D): H 8.571 8.571 8.267 0.304 RESID 58 (A): N 118.195 118.195 119.479 -1.284 RESID 58 (A): HA 4.289 4.289 4.499 -0.210 RESID 58 (A): C 177.791 177.791 177.150 0.641 RESID 58 (A): CA 52.388 52.388 52.474 -0.086 RESID 58 (A): CB 19.512 19.512 21.146 -1.634 RESID 58 (A): H 7.130 7.130 7.423 -0.293 RESID 59 (V): N 116.828 116.828 118.035 -1.207 RESID 59 (V): HA 4.257 4.257 4.292 -0.035 RESID 59 (V): C 175.121 175.121 174.518 0.603 RESID 59 (V): CA 61.509 61.509 61.409 0.100 RESID 59 (V): CB 33.248 33.248 33.359 -0.111 RESID 59 (V): H 7.439 7.439 7.353 0.086 RESID 60 (E): N 123.427 123.427 122.219 1.208 RESID 60 (E): HA 4.213 4.213 4.072 0.141 RESID 60 (E): C 178.076 178.076 177.036 1.040 RESID 60 (E): CA 56.537 56.537 56.997 -0.460 RESID 60 (E): CB 30.744 30.744 29.847 0.897 RESID 60 (E): H 8.357 8.357 8.045 0.312 RESID 61 (G): N 110.054 110.054 105.271 4.783 RESID 61 (G): C 175.055 175.055 174.476 0.579 RESID 61 (G): CA 46.225 46.225 44.747 1.478 RESID 61 (G): H 8.602 8.602 8.147 0.455 RESID 62 (G): N 108.000 108.000 106.199 1.801 RESID 62 (G): C 174.824 174.824 174.771 0.053 RESID 62 (G): CA 45.087 45.087 45.204 -0.117 RESID 62 (G): H 7.848 7.848 7.904 -0.056 RESID 63 (S): N 114.523 114.523 114.570 -0.047 RESID 63 (S): HA 4.418 4.418 4.263 0.155 RESID 63 (S): C 176.780 176.780 176.010 0.770 RESID 63 (S): CA 58.663 58.663 58.309 0.354 RESID 63 (S): CB 64.310 64.310 64.248 0.062 RESID 63 (S): H 7.806 7.806 7.449 0.357 RESID 64 (H): HA 4.446 4.446 4.383 0.063 RESID 64 (H): C 175.604 175.604 177.234 -1.630 RESID 64 (H): CA 58.333 58.333 60.077 -1.744 RESID 64 (H): CB 28.833 28.833 30.046 -1.213 RESID 65 (N): N 114.784 114.784 116.848 -2.064 RESID 65 (N): HA 4.789 4.789 4.612 0.177 RESID 65 (N): C 175.329 175.329 176.462 -1.133 RESID 65 (N): CA 53.019 53.019 54.419 -1.400 RESID 65 (N): CB 38.141 38.141 38.010 0.131 RESID 65 (N): H 8.389 8.389 8.536 -0.147 RESID 66 (Y): N 120.287 120.287 122.648 -2.361 RESID 66 (Y): HA 3.748 3.748 4.339 -0.591 RESID 66 (Y): C 176.527 176.527 177.701 -1.174 RESID 66 (Y): CA 62.672 62.672 61.564 1.108 RESID 66 (Y): CB 38.904 38.904 38.170 0.734 RESID 66 (Y): H 7.662 7.662 8.030 -0.368 RESID 67 (G): N 103.685 103.685 104.228 -0.543 RESID 67 (G): C 177.252 177.252 175.652 1.600 RESID 67 (G): CA 47.363 47.363 46.648 0.715 RESID 67 (G): H 8.668 8.668 8.678 -0.010 RESID 68 (E): N 121.489 121.489 122.500 -1.011 RESID 68 (E): HA 4.047 4.047 4.124 -0.077 RESID 68 (E): C 179.516 179.516 178.297 1.219 RESID 68 (E): CA 59.342 59.342 58.973 0.369 RESID 68 (E): CB 29.630 29.630 29.684 -0.054 RESID 68 (E): H 7.883 7.883 7.618 0.265 RESID 69 (V): N 119.841 119.841 121.046 -1.205 RESID 69 (V): HA 3.759 3.759 3.656 0.103 RESID 69 (V): C 179.768 179.768 177.479 2.289 RESID 69 (V): CA 65.695 65.695 65.992 -0.297 RESID 69 (V): CB 31.470 31.470 31.779 -0.309 RESID 69 (V): H 7.784 7.784 8.464 -0.680 RESID 70 (K): N 123.640 123.640 119.887 3.753 RESID 70 (K): HA 3.869 3.869 3.889 -0.020 RESID 70 (K): C 178.263 178.263 178.459 -0.196 RESID 70 (K): CA 60.013 60.013 59.834 0.179 RESID 70 (K): CB 32.220 32.220 31.893 0.327 RESID 70 (K): H 8.674 8.674 8.380 0.294 RESID 71 (A): N 120.115 120.115 121.030 -0.915 RESID 71 (A): HA 4.108 4.108 4.062 0.046 RESID 71 (A): C 181.044 181.044 179.682 1.362 RESID 71 (A): CA 55.051 55.051 55.002 0.049 RESID 71 (A): CB 17.915 17.915 18.149 -0.234 RESID 71 (A): H 7.993 7.993 7.796 0.197 RESID 72 (A): N 120.161 120.161 121.449 -1.288 RESID 72 (A): HA 4.127 4.127 4.073 0.054 RESID 72 (A): C 181.120 181.120 179.054 2.066 RESID 72 (A): CA 54.873 54.873 54.877 -0.004 RESID 72 (A): CB 17.974 17.974 18.246 -0.272 RESID 72 (A): H 7.849 7.849 8.585 -0.736 RESID 73 (Y): N 120.300 120.300 120.478 -0.178 RESID 73 (Y): HA 4.152 4.152 4.087 0.065 RESID 73 (Y): C 176.011 176.011 177.756 -1.745 RESID 73 (Y): CA 61.419 61.419 61.606 -0.187 RESID 73 (Y): CB 37.911 37.911 38.387 -0.476 RESID 73 (Y): H 7.766 7.766 8.613 -0.847 RESID 74 (E): N 118.837 118.837 118.387 0.450 RESID 74 (E): HA 3.505 3.505 3.677 -0.172 RESID 74 (E): C 179.329 179.329 178.849 0.480 RESID 74 (E): CA 59.521 59.521 59.748 -0.227 RESID 74 (E): CB 28.934 28.934 29.397 -0.463 RESID 74 (E): H 8.403 8.403 8.209 0.194 RESID 75 (A): N 119.568 119.568 122.373 -2.805 RESID 75 (A): HA 4.102 4.102 3.873 0.229 RESID 75 (A): C 180.230 180.230 179.559 0.671 RESID 75 (A): CA 55.079 55.079 55.377 -0.298 RESID 75 (A): CB 17.973 17.973 18.248 -0.275 RESID 75 (A): H 8.164 8.164 8.373 -0.209 RESID 76 (A): N 120.251 120.251 120.989 -0.738 RESID 76 (A): HA 4.019 4.019 3.956 0.063 RESID 76 (A): C 180.922 180.922 179.121 1.801 RESID 76 (A): CA 55.079 55.079 54.894 0.185 RESID 76 (A): CB 17.210 17.210 18.560 -1.350 RESID 76 (A): H 7.789 7.789 8.148 -0.359 RESID 77 (F): N 119.554 119.554 120.076 -0.522 RESID 77 (F): HA 3.708 3.708 3.937 -0.229 RESID 77 (F): C 176.659 176.659 177.015 -0.356 RESID 77 (F): CA 62.432 62.432 61.681 0.751 RESID 77 (F): CB 38.440 38.440 38.973 -0.533 RESID 77 (F): H 8.973 8.973 8.453 0.520 RESID 78 (N): N 117.251 117.251 117.457 -0.206 RESID 78 (N): HA 4.269 4.269 4.245 0.024 RESID 78 (N): C 177.890 177.890 177.735 0.155 RESID 78 (N): CA 56.710 56.710 56.568 0.142 RESID 78 (N): CB 38.200 38.200 38.059 0.141 RESID 78 (N): H 8.570 8.570 8.402 0.168 RESID 79 (N): N 116.886 116.886 120.454 -3.568 RESID 79 (N): HA 4.403 4.403 4.381 0.022 RESID 79 (N): C 177.944 177.944 177.002 0.942 RESID 79 (N): CA 56.388 56.388 56.806 -0.418 RESID 79 (N): CB 38.474 38.474 38.474 -0.000 RESID 79 (N): H 8.024 8.024 8.527 -0.503 RESID 80 (A): N 122.968 122.968 122.048 0.920 RESID 80 (A): HA 4.150 4.150 3.989 0.161 RESID 80 (A): C 179.021 179.021 179.003 0.018 RESID 80 (A): CA 55.167 55.167 54.995 0.172 RESID 80 (A): CB 19.622 19.622 18.396 1.226 RESID 80 (A): H 7.822 7.822 7.873 -0.051 RESID 81 (F): N 118.985 118.985 119.293 -0.308 RESID 81 (F): HA 3.524 3.524 3.928 -0.404 RESID 81 (F): C 176.967 176.967 177.350 -0.383 RESID 81 (F): CA 61.517 61.517 61.397 0.120 RESID 81 (F): CB 39.290 39.290 38.901 0.389 RESID 81 (F): H 9.153 9.153 8.143 1.010 RESID 82 (N): N 115.838 115.838 118.219 -2.381 RESID 82 (N): HA 4.117 4.117 4.397 -0.280 RESID 82 (N): C 177.549 177.549 177.369 0.180 RESID 82 (N): CA 56.567 56.567 56.752 -0.184 RESID 82 (N): CB 38.339 38.339 38.884 -0.545 RESID 82 (N): H 8.107 8.107 8.677 -0.570 RESID 83 (A): N 121.943 121.943 123.857 -1.914 RESID 83 (A): HA 4.124 4.124 4.022 0.102 RESID 83 (A): C 181.340 181.340 179.853 1.487 RESID 83 (A): CA 55.554 55.554 55.095 0.459 RESID 83 (A): CB 18.162 18.162 18.563 -0.401 RESID 83 (A): H 7.657 7.657 8.109 -0.452 RESID 84 (V): N 120.288 120.288 119.631 0.657 RESID 84 (V): HA 3.581 3.581 3.480 0.101 RESID 84 (V): C 178.747 178.747 177.694 1.053 RESID 84 (V): CA 66.871 66.871 67.239 -0.368 RESID 84 (V): CB 31.289 31.289 31.336 -0.047 RESID 84 (V): H 8.543 8.543 8.440 0.103 RESID 85 (R): N 120.392 120.392 119.676 0.716 RESID 85 (R): HA 3.524 3.524 3.972 -0.448 RESID 85 (R): C 178.340 178.340 178.374 -0.034 RESID 85 (R): CA 60.834 60.834 59.961 0.873 RESID 85 (R): CB 29.877 29.877 29.851 0.026 RESID 85 (R): H 8.720 8.720 8.209 0.511 RESID 86 (N): N 115.109 115.109 117.584 -2.475 RESID 86 (N): HA 4.349 4.349 4.501 -0.152 RESID 86 (N): C 177.923 177.923 177.231 0.692 RESID 86 (N): CA 56.539 56.539 56.824 -0.285 RESID 86 (N): CB 38.013 38.013 38.676 -0.663 RESID 86 (N): H 7.892 7.892 8.630 -0.738 RESID 87 (K): N 120.739 120.739 120.987 -0.248 RESID 87 (K): HA 4.061 4.061 3.964 0.097 RESID 87 (K): C 179.724 179.724 179.061 0.663 RESID 87 (K): CA 59.869 59.869 59.399 0.470 RESID 87 (K): CB 31.714 31.714 32.237 -0.523 RESID 87 (K): H 7.687 7.687 8.242 -0.555 RESID 88 (Y): N 120.461 120.461 118.942 1.519 RESID 88 (Y): HA 3.998 3.998 4.280 -0.282 RESID 88 (Y): C 178.911 178.911 178.132 0.779 RESID 88 (Y): CA 62.794 62.794 62.059 0.735 RESID 88 (Y): CB 38.270 38.270 38.435 -0.165 RESID 88 (Y): H 8.418 8.418 8.632 -0.214 RESID 89 (V): N 120.906 120.906 119.246 1.660 RESID 89 (V): HA 3.460 3.460 3.706 -0.246 RESID 89 (V): C 178.153 178.153 178.009 0.144 RESID 89 (V): CA 67.787 67.787 66.000 1.787 RESID 89 (V): CB 31.781 31.781 31.362 0.419 RESID 89 (V): H 8.651 8.651 8.246 0.405 RESID 90 (Q): N 117.370 117.370 118.882 -1.512 RESID 90 (Q): HA 3.946 3.946 3.934 0.012 RESID 90 (Q): C 179.230 179.230 179.061 0.169 RESID 90 (Q): CA 59.095 59.095 59.611 -0.516 RESID 90 (Q): CB 28.013 28.013 28.305 -0.292 RESID 90 (Q): H 7.920 7.920 8.683 -0.763 RESID 91 (R): N 119.216 119.216 119.424 -0.208 RESID 91 (R): HA 3.935 3.935 4.038 -0.103 RESID 91 (R): C 178.845 178.845 178.932 -0.087 RESID 91 (R): CA 59.041 59.041 59.835 -0.794 RESID 91 (R): CB 30.174 30.174 30.241 -0.067 RESID 91 (R): H 7.842 7.842 8.104 -0.262 RESID 92 (F): N 120.877 120.877 121.408 -0.531 RESID 92 (F): HA 3.672 3.672 4.165 -0.493 RESID 92 (F): C 177.890 177.890 177.326 0.564 RESID 92 (F): CA 61.095 61.095 60.751 0.344 RESID 92 (F): CB 38.939 38.939 38.324 0.615 RESID 92 (F): H 8.154 8.154 8.829 -0.675 RESID 93 (Q): N 116.618 116.618 118.450 -1.832 RESID 93 (Q): HA 3.816 3.816 3.720 0.096 RESID 93 (Q): C 177.769 177.769 178.033 -0.264 RESID 93 (Q): CA 57.915 57.915 58.739 -0.824 RESID 93 (Q): CB 28.344 28.344 28.685 -0.341 RESID 93 (Q): H 8.371 8.371 8.394 -0.023 RESID 94 (A): N 119.167 119.167 116.715 2.452 RESID 94 (A): HA 4.081 4.081 4.164 -0.083 RESID 94 (A): C 179.065 179.065 178.441 0.624 RESID 94 (A): CA 53.947 53.947 53.992 -0.045 RESID 94 (A): CB 18.723 18.723 18.776 -0.053 RESID 94 (A): H 7.665 7.665 7.877 -0.212 RESID 95 (T): N 109.028 109.028 114.671 -5.643 RESID 95 (T): HA 4.022 4.022 4.343 -0.321 RESID 95 (T): C 175.022 175.022 176.060 -1.038 RESID 95 (T): CA 63.130 63.130 65.304 -2.174 RESID 95 (T): CB 69.716 69.716 70.239 -0.523 RESID 95 (T): H 7.414 7.414 7.347 0.067 RESID 96 (Y): N 120.700 120.700 120.878 -0.178 RESID 96 (Y): HA 4.173 4.173 4.431 -0.258 RESID 96 (Y): C 175.758 175.758 175.733 0.025 RESID 96 (Y): CA 58.662 58.662 58.854 -0.192 RESID 96 (Y): CB 38.425 38.425 37.271 1.154 RESID 96 (Y): H 7.593 7.593 8.433 -0.840 RESID 97 (N): N 118.895 118.895 117.868 1.027 RESID 97 (N): HA 4.495 4.495 4.470 0.025 RESID 97 (N): C 174.879 174.879 176.217 -1.338 RESID 97 (N): CA 53.038 53.038 54.704 -1.666 RESID 97 (N): CB 38.883 38.883 38.783 0.099 RESID 97 (N): H 7.880 7.880 8.069 -0.189 RESID 98 (N): N 118.142 118.142 116.601 1.541 RESID 98 (N): HA 4.517 4.517 4.294 0.223 RESID 98 (N): C 175.242 175.242 174.055 1.187 RESID 98 (N): CA 53.241 53.241 54.019 -0.778 RESID 98 (N): CB 38.891 38.891 38.037 0.854 RESID 98 (N): H 8.049 8.049 8.130 -0.081 RESID 99 (A): N 123.158 123.158 115.446 7.712 RESID 99 (A): HA 4.221 4.221 3.953 0.268 RESID 99 (A): C 178.318 178.318 177.557 0.761 RESID 99 (A): CA 53.033 53.033 53.535 -0.502 RESID 99 (A): CB 19.190 19.190 17.422 1.768 RESID 99 (A): H 8.074 8.074 8.440 -0.366 RESID 100 (T): N 111.603 111.603 112.277 -0.674 RESID 100 (T): HA 4.185 4.185 4.095 0.090 RESID 100 (T): C 175.165 175.165 175.680 -0.515 RESID 100 (T): CA 62.241 62.241 64.811 -2.570 RESID 100 (T): CB 69.704 69.704 69.282 0.422 RESID 100 (T): H 7.962 7.962 7.941 0.021 RESID 101 (E): N 121.750 121.750 117.741 4.009 RESID 101 (E): HA 4.189 4.189 4.602 -0.413 RESID 101 (E): C 176.802 176.802 177.183 -0.381 RESID 101 (E): CA 56.896 56.896 55.761 1.135 RESID 101 (E): CB 30.091 30.091 28.816 1.275 RESID 101 (E): H 8.222 8.222 8.510 -0.288 RESID 102 (Q): N 119.603 119.603 121.064 -1.461 RESID 102 (Q): HA 4.151 4.151 3.922 0.229 RESID 102 (Q): C 176.318 176.318 176.638 -0.320 RESID 102 (Q): CA 56.038 56.038 58.735 -2.697 RESID 102 (Q): CB 29.479 29.479 28.874 0.605 RESID 102 (Q): H 8.223 8.223 8.184 0.039 RESID 103 (E): N 120.937 120.937 116.497 4.440 RESID 103 (E): HA 4.139 4.139 4.062 0.077 RESID 103 (E): C 177.252 177.252 175.669 1.583 RESID 103 (E): CA 57.052 57.052 56.548 0.504 RESID 103 (E): CB 30.312 30.312 28.643 1.669 RESID 103 (E): H 8.300 8.300 8.585 -0.285 RESID 104 (G): N 108.984 108.984 103.447 5.537 RESID 104 (G): C 174.319 174.319 174.261 0.058 RESID 104 (G): CA 45.491 45.491 45.772 -0.280 RESID 104 (G): H 8.362 8.362 8.647 -0.285 RESID 105 (K): N 119.978 119.978 117.401 2.577 RESID 105 (K): HA 4.265 4.265 4.566 -0.301 RESID 105 (K): C 176.714 176.714 174.580 2.134 RESID 105 (K): CA 56.271 56.271 54.042 2.229 RESID 105 (K): CB 33.275 33.275 34.907 -1.633 RESID 105 (K): H 7.994 7.994 7.240 0.754 RESID 106 (T): N 114.432 114.432 112.164 2.268 RESID 106 (T): HA 4.205 4.205 4.276 -0.071 RESID 106 (T): C 174.055 174.055 175.647 -1.592 RESID 106 (T): CA 61.841 61.841 63.083 -1.242 RESID 106 (T): CB 69.768 69.768 69.093 0.675 RESID 106 (T): H 8.030 8.030 7.836 0.194 RESID 107 (Y): N 122.272 122.272 121.857 0.415 RESID 107 (Y): HA 4.506 4.506 4.713 -0.207 RESID 107 (Y): C 175.340 175.340 174.654 0.686 RESID 107 (Y): CA 57.651 57.651 55.893 1.758 RESID 107 (Y): CB 39.115 39.115 36.156 2.959 RESID 107 (Y): H 8.157 8.157 7.575 0.582 RESID 108 (I): N 123.219 123.219 121.275 1.944 RESID 108 (I): HA 3.988 3.988 4.299 -0.311 RESID 108 (I): C 175.857 175.857 174.836 1.021 RESID 108 (I): CA 60.583 60.583 59.908 0.675 RESID 108 (I): CB 39.016 39.016 39.861 -0.845 RESID 108 (I): H 8.039 8.039 7.347 0.692 RESID 109 (Q): N 124.364 124.364 125.696 -1.332 RESID 109 (Q): HA 4.105 4.105 4.386 -0.281 RESID 109 (Q): C 176.494 176.494 174.828 1.666 RESID 109 (Q): CA 56.295 56.295 55.716 0.579 RESID 109 (Q): CB 29.114 29.114 29.627 -0.513 RESID 109 (Q): H 8.351 8.351 8.494 -0.143 RESID 110 (G): N 110.412 110.412 113.632 -3.220 RESID 110 (G): C 173.945 173.945 173.432 0.513 RESID 110 (G): CA 45.280 45.280 44.782 0.498 RESID 110 (G): H 8.393 8.393 8.925 -0.532 RESID 111 (E): N 119.844 119.844 118.660 1.184 RESID 111 (E): HA 4.364 4.364 4.786 -0.422 RESID 111 (E): C 176.835 176.835 174.866 1.969 RESID 111 (E): CA 56.102 56.102 54.969 1.133 RESID 111 (E): CB 31.042 31.042 33.982 -2.940 RESID 111 (E): H 8.048 8.048 8.328 -0.280 RESID 112 (T): N 115.918 115.918 112.123 3.795 RESID 112 (T): HA 4.542 4.542 4.810 -0.268 RESID 112 (T): C 173.604 173.604 173.349 0.255 RESID 112 (T): CA 59.839 59.839 59.361 0.478 RESID 112 (T): CB 68.958 68.958 69.909 -0.951 RESID 112 (T): H 8.316 8.316 8.145 0.171 RESID 113 (P): HA 4.245 4.245 4.435 -0.190 RESID 113 (P): C 178.355 178.355 178.699 -0.344 RESID 113 (P): CA 64.445 64.445 65.337 -0.892 RESID 113 (P): CB 31.900 31.900 32.081 -0.181 RESID 114 (E): N 117.729 117.729 118.727 -0.998 RESID 114 (E): HA 4.044 4.044 4.008 0.036 RESID 114 (E): C 178.505 178.505 178.511 -0.006 RESID 114 (E): CA 58.862 58.862 59.671 -0.809 RESID 114 (E): CB 29.464 29.464 28.785 0.680 RESID 114 (E): H 8.486 8.486 8.874 -0.388 RESID 115 (Q): N 120.000 120.000 119.196 0.804 RESID 115 (Q): HA 4.073 4.073 4.279 -0.206 RESID 115 (Q): C 177.747 177.747 178.050 -0.303 RESID 115 (Q): CA 57.373 57.373 58.685 -1.312 RESID 115 (Q): CB 28.959 28.959 28.460 0.499 RESID 115 (Q): H 7.950 7.950 7.515 0.435 RESID 116 (A): N 123.137 123.137 120.287 2.850 RESID 116 (A): HA 4.054 4.054 4.100 -0.046 RESID 116 (A): C 179.219 179.219 178.601 0.618 RESID 116 (A): CA 54.150 54.150 55.005 -0.855 RESID 116 (A): CB 18.688 18.688 18.382 0.306 RESID 116 (A): H 8.308 8.308 7.876 0.432 RESID 117 (N): N 115.870 115.870 117.250 -1.380 RESID 117 (N): HA 4.493 4.493 4.602 -0.109 RESID 117 (N): C 176.252 176.252 177.714 -1.462 RESID 117 (N): CA 54.662 54.662 55.405 -0.743 RESID 117 (N): CB 38.772 38.772 38.480 0.292 RESID 117 (N): H 8.216 8.216 7.328 0.888 RESID 118 (A): N 121.741 121.741 123.237 -1.496 RESID 118 (A): HA 4.086 4.086 4.031 0.055 RESID 118 (A): C 179.153 179.153 179.952 -0.799 RESID 118 (A): CA 54.154 54.154 54.783 -0.629 RESID 118 (A): CB 18.741 18.741 18.476 0.265 RESID 118 (A): H 7.852 7.852 8.608 -0.756 RESID 119 (R): N 117.528 117.528 118.684 -1.156 RESID 119 (R): HA 4.014 4.014 3.974 0.040 RESID 119 (R): C 177.593 177.593 178.163 -0.570 RESID 119 (R): CA 58.086 58.086 58.792 -0.706 RESID 119 (R): CB 30.387 30.387 29.626 0.761 RESID 119 (R): H 7.897 7.897 8.216 -0.319 RESID 120 (Y): N 119.079 119.079 118.709 0.370 RESID 120 (Y): HA 4.347 4.347 4.258 0.089 RESID 120 (Y): C 176.549 176.549 176.120 0.429 RESID 120 (Y): CA 59.157 59.157 60.195 -1.038 RESID 120 (Y): CB 38.425 38.425 38.768 -0.343 RESID 120 (Y): H 7.861 7.861 7.936 -0.075 RESID 121 (L): N 120.192 120.192 119.316 0.876 RESID 121 (L): HA 4.036 4.036 4.205 -0.169 RESID 121 (L): C 178.076 178.076 176.907 1.169 RESID 121 (L): CA 55.859 55.859 54.714 1.145 RESID 121 (L): CB 42.330 42.330 40.849 1.481 RESID 121 (L): H 7.906 7.906 7.490 0.416 RESID 122 (K): N 119.592 119.592 123.195 -3.603 RESID 122 (K): HA 4.107 4.107 4.157 -0.050 RESID 122 (K): C 177.076 177.076 176.993 0.083 RESID 122 (K): CA 57.162 57.162 56.181 0.981 RESID 122 (K): CB 32.829 32.829 32.561 0.268 RESID 122 (K): H 7.837 7.837 8.206 -0.369 RESID 123 (R): N 120.579 120.579 116.721 3.858 RESID 123 (R): HA 4.205 4.205 4.011 0.194 RESID 123 (R): C 177.000 177.000 174.600 2.400 RESID 123 (R): CA 56.805 56.805 57.504 -0.699 RESID 123 (R): CB 30.714 30.714 30.221 0.493 RESID 123 (R): H 7.963 7.963 8.015 -0.052 RESID 124 (V): N 119.201 119.201 119.272 -0.071 RESID 124 (V): HA 3.972 3.972 4.276 -0.304 RESID 124 (V): C 177.109 177.109 175.133 1.976 RESID 124 (V): CA 62.807 62.807 61.769 1.038 RESID 124 (V): CB 32.573 32.573 32.507 0.066 RESID 124 (V): H 8.021 8.021 8.432 -0.411 RESID 125 (G): N 110.920 110.920 110.492 0.428 RESID 125 (G): C 174.121 174.121 173.389 0.732 RESID 125 (G): CA 45.477 45.477 45.824 -0.347 RESID 125 (G): H 8.232 8.232 8.366 -0.134 RESID 126 (A): N 122.742 122.742 122.787 -0.045 RESID 126 (A): HA 4.200 4.200 4.384 -0.184 RESID 126 (A): C 177.835 177.835 175.032 2.803 RESID 126 (A): CA 52.604 52.604 52.230 0.374 RESID 126 (A): CB 19.365 19.365 20.711 -1.346 RESID 126 (A): H 7.975 7.975 8.089 -0.114 RESID 127 (A): N 121.841 121.841 125.348 -3.507 RESID 127 (A): HA 4.167 4.167 4.464 -0.297 RESID 127 (A): C 177.747 177.747 175.647 2.100 RESID 127 (A): CA 52.630 52.630 51.661 0.969 RESID 127 (A): CB 19.223 19.223 19.554 -0.331 RESID 127 (A): H 8.167 8.167 8.746 -0.579 RESID 128 (N): N 116.418 116.418 119.658 -3.240 RESID 128 (N): HA 4.583 4.583 4.689 -0.106 RESID 128 (N): C 175.131 175.131 174.230 0.901 RESID 128 (N): CA 53.322 53.322 53.925 -0.603 RESID 128 (N): CB 38.847 38.847 38.565 0.282 RESID 128 (N): H 8.215 8.215 8.134 0.081 RESID 129 (N): N 118.026 118.026 124.978 -6.952 RESID 129 (N): HA 4.567 4.567 4.858 -0.291 RESID 129 (N): C 175.155 175.155 173.059 2.096 RESID 129 (N): CA 53.480 53.480 52.892 0.588 RESID 129 (N): CB 38.787 38.787 40.577 -1.790 RESID 129 (N): H 8.224 8.224 8.333 -0.109 RESID 130 (Q): N 119.026 119.026 118.929 0.097 RESID 130 (Q): HA 4.185 4.185 4.385 -0.200 RESID 130 (Q): C 175.568 175.568 173.902 1.666 RESID 130 (Q): CA 56.182 56.182 55.603 0.579 RESID 130 (Q): CB 29.460 29.460 31.630 -2.170 RESID 130 (Q): H 8.218 8.218 8.455 -0.237 RESID 131 (N): N 119.416 119.416 119.857 -0.441 RESID 131 (N): HA 4.878 4.878 4.955 -0.077 RESID 131 (N): C 173.421 173.421 173.087 0.334 RESID 131 (N): CA 51.273 51.273 52.293 -1.020 RESID 131 (N): CB 38.907 38.907 39.366 -0.459 RESID 131 (N): H 8.350 8.350 8.557 -0.207 RESID 132 (P): HA 4.307 4.307 4.794 -0.487 RESID 132 (P): C 176.890 176.890 176.193 0.697 RESID 132 (P): CA 63.235 63.235 62.691 0.544 RESID 132 (P): CB 32.138 32.138 32.090 0.048 RESID 133 (A): N 122.558 122.558 120.421 2.137 RESID 133 (A): HA 4.202 4.202 4.046 0.156 RESID 133 (A): C 177.747 177.747 176.160 1.587 RESID 133 (A): CA 52.465 52.465 52.383 0.082 RESID 133 (A): CB 19.155 19.155 18.296 0.859 RESID 133 (A): H 8.187 8.187 8.250 -0.063 RESID 134 (A): N 122.193 122.193 123.793 -1.600 RESID 134 (A): HA 4.163 4.163 4.445 -0.282 RESID 134 (A): C 177.953 177.953 176.874 1.079 RESID 134 (A): CA 52.725 52.725 51.920 0.804 RESID 134 (A): CB 19.312 19.312 19.967 -0.655 RESID 134 (A): H 8.038 8.038 7.955 0.083 RESID 135 (E): N 118.884 118.884 120.046 -1.162 RESID 135 (E): HA 4.136 4.136 4.483 -0.347 RESID 135 (E): C 176.274 176.274 176.085 0.189 RESID 135 (E): CA 56.686 56.686 56.612 0.074 RESID 135 (E): CB 30.476 30.476 30.263 0.213 RESID 135 (E): H 8.231 8.231 8.262 -0.031 RESID 136 (D): N 120.916 120.916 119.552 1.364 RESID 136 (D): HA 4.480 4.480 4.488 -0.008 RESID 136 (D): C 176.615 176.615 176.216 0.399 RESID 136 (D): CA 54.701 54.701 54.240 0.461 RESID 136 (D): CB 41.317 41.317 40.289 1.028 RESID 136 (D): H 8.258 8.258 8.155 0.103 RESID 137 (K): N 121.719 121.719 119.249 2.470 RESID 137 (K): HA 4.210 4.210 4.045 0.165 RESID 137 (K): C 177.483 177.483 176.229 1.254 RESID 137 (K): CA 56.745 56.745 56.100 0.645 RESID 137 (K): CB 32.522 32.522 30.879 1.643 RESID 137 (K): H 8.284 8.284 7.979 0.305 RESID 138 (G): N 108.480 108.480 107.499 0.981 RESID 138 (G): C 174.154 174.154 174.464 -0.310 RESID 138 (G): CA 45.663 45.663 45.721 -0.058 RESID 138 (G): H 8.377 8.377 8.334 0.043 RESID 139 (A): N 122.732 122.732 126.853 -4.121 RESID 139 (A): HA 4.300 4.300 3.958 0.342 RESID 139 (A): C 178.164 178.164 177.162 1.002 RESID 139 (A): CA 52.793 52.793 52.629 0.164 RESID 139 (A): CB 19.354 19.354 16.874 2.480 RESID 139 (A): H 8.006 8.006 8.399 -0.393 RESID 140 (T): N 112.414 112.414 113.498 -1.084 RESID 140 (T): HA 4.285 4.285 4.072 0.213 RESID 140 (T): C 174.670 174.670 174.700 -0.030 RESID 140 (T): CA 61.672 61.672 64.473 -2.801 RESID 140 (T): CB 69.764 69.764 69.359 0.406 RESID 140 (T): H 8.091 8.091 7.908 0.183 RESID 141 (T): N 118.127 118.127 114.269 3.858 RESID 141 (T): HA 4.538 4.538 4.741 -0.203 RESID 141 (T): C 172.989 172.989 173.619 -0.630 RESID 141 (T): CA 59.935 59.935 61.279 -1.344 RESID 141 (T): CB 69.680 69.680 68.968 0.712 RESID 141 (T): H 8.135 8.135 7.716 0.419 RESID 142 (P): HA 4.305 4.305 4.386 -0.081 RESID 142 (P): C 177.098 177.098 177.523 -0.425 RESID 142 (P): CA 63.549 63.549 63.673 -0.124 RESID 142 (P): CB 32.102 32.102 32.157 -0.055 RESID 143 (A): N 123.195 123.195 120.545 2.650 RESID 143 (A): HA 4.205 4.205 4.041 0.164 RESID 143 (A): C 178.307 178.307 177.062 1.245 RESID 143 (A): CA 52.886 52.886 53.074 -0.188 RESID 143 (A): CB 19.282 19.282 17.971 1.311 RESID 143 (A): H 8.327 8.327 8.285 0.042 RESID 144 (S): N 114.303 114.303 114.136 0.167 RESID 144 (S): HA 4.324 4.324 4.632 -0.308 RESID 144 (S): C 175.231 175.231 173.420 1.811 RESID 144 (S): CA 58.478 58.478 57.480 0.998 RESID 144 (S): CB 63.893 63.893 62.925 0.968 RESID 144 (S): H 8.192 8.192 7.972 0.220 RESID 145 (K): N 122.586 122.586 124.744 -2.158 RESID 145 (K): HA 4.175 4.175 4.568 -0.393 RESID 145 (K): C 177.331 177.331 175.198 2.133 RESID 145 (K): CA 57.218 57.218 56.709 0.509 RESID 145 (K): CB 32.760 32.760 33.442 -0.682 RESID 145 (K): H 8.343 8.343 8.337 0.006 RESID 146 (E): N 120.369 120.369 122.933 -2.564 RESID 146 (E): HA 4.140 4.140 4.527 -0.387 RESID 146 (E): C 177.356 177.356 175.308 2.048 RESID 146 (E): CA 56.956 56.956 55.534 1.422 RESID 146 (E): CB 29.880 29.880 30.865 -0.985 RESID 146 (E): H 8.267 8.267 8.206 0.061 RESID 147 (E): N 120.931 120.931 119.071 1.860 RESID 147 (E): HA 4.119 4.119 4.128 -0.009 RESID 147 (E): C 177.176 177.176 175.153 2.023 RESID 147 (E): CA 57.401 57.401 56.762 0.639 RESID 147 (E): CB 30.145 30.145 29.880 0.265 RESID 147 (E): H 8.237 8.237 8.553 -0.316 RESID 148 (A): N 123.637 123.637 125.340 -1.703 RESID 148 (A): HA 4.163 4.163 4.417 -0.254 RESID 148 (A): C 178.562 178.562 175.884 2.678 RESID 148 (A): CA 53.382 53.382 52.192 1.190 RESID 148 (A): CB 18.897 18.897 19.667 -0.770 RESID 148 (A): H 8.167 8.167 8.643 -0.476 RESID 149 (K): N 118.968 118.968 119.703 -0.735 RESID 149 (K): HA 4.147 4.147 4.601 -0.454 RESID 149 (K): C 177.645 177.645 174.378 3.267 RESID 149 (K): CA 57.162 57.162 55.816 1.347 RESID 149 (K): CB 32.812 32.812 35.684 -2.872 RESID 149 (K): H 8.048 8.048 8.744 -0.696 RESID 150 (K): N 121.244 121.244 122.544 -1.300 RESID 150 (K): HA 4.147 4.147 4.731 -0.584 RESID 150 (K): C 177.582 177.582 174.589 2.993 RESID 150 (K): CA 57.401 57.401 55.447 1.954 RESID 150 (K): CB 32.994 32.994 34.801 -1.807 RESID 150 (K): H 8.131 8.131 8.714 -0.583 RESID 151 (S): N 115.843 115.843 118.373 -2.530 RESID 151 (S): HA 4.311 4.311 4.640 -0.329 RESID 151 (S): C 175.417 175.417 172.829 2.588 RESID 151 (S): CA 59.247 59.247 57.880 1.367 RESID 151 (S): CB 63.593 63.593 64.354 -0.761 RESID 151 (S): H 8.229 8.229 8.480 -0.251 RESID 152 (E): N 122.338 122.338 122.618 -0.280 RESID 152 (E): HA 4.144 4.144 4.650 -0.506 RESID 152 (E): C 177.135 177.135 174.779 2.356 RESID 152 (E): CA 57.430 57.430 56.012 1.418 RESID 152 (E): CB 30.208 30.208 31.805 -1.597 RESID 152 (E): H 8.312 8.312 8.342 -0.030 RESID 153 (A): N 123.058 123.058 124.004 -0.946 RESID 153 (A): HA 4.130 4.130 5.146 -1.016 RESID 153 (A): C 178.426 178.426 175.429 2.997 RESID 153 (A): CA 53.321 53.321 52.147 1.174 RESID 153 (A): CB 18.996 18.996 21.046 -2.050 RESID 153 (A): H 8.092 8.092 8.625 -0.533 RESID 154 (A): N 121.307 121.307 122.638 -1.331 RESID 154 (A): HA 4.150 4.150 4.764 -0.614 RESID 154 (A): C 178.483 178.483 176.382 2.101 RESID 154 (A): CA 53.174 53.174 51.593 1.581 RESID 154 (A): CB 19.013 19.013 20.642 -1.629 RESID 154 (A): H 8.013 8.013 8.340 -0.327 RESID 155 (A): N 121.517 121.517 124.792 -3.275 RESID 155 (A): HA 4.150 4.150 4.654 -0.504 RESID 155 (A): C 178.670 178.670 176.662 2.008 RESID 155 (A): CA 53.136 53.136 51.788 1.348 RESID 155 (A): CB 19.055 19.055 19.576 -0.521 RESID 155 (A): H 7.986 7.986 8.439 -0.453 RESID 156 (K): N 118.967 118.967 121.572 -2.605 RESID 156 (K): HA 4.123 4.123 4.531 -0.408 RESID 156 (K): C 177.120 177.120 175.267 1.853 RESID 156 (K): CA 57.118 57.118 55.983 1.135 RESID 156 (K): CB 32.901 32.901 32.856 0.045 RESID 156 (K): H 8.054 8.054 8.025 0.029 RESID 157 (N): N 117.758 117.758 120.345 -2.587 RESID 157 (N): HA 4.500 4.500 5.092 -0.592 RESID 157 (N): C 175.326 175.326 174.926 0.400 RESID 157 (N): CA 54.458 54.458 53.917 0.541 RESID 157 (N): CB 38.994 38.994 38.806 0.188 RESID 157 (N): H 8.207 8.207 8.945 -0.738 RESID 158 (A): N 123.238 123.238 122.197 1.041 RESID 158 (A): HA 4.194 4.194 4.769 -0.575 RESID 158 (A): C 178.494 178.494 177.063 1.431 RESID 158 (A): CA 53.028 53.028 51.473 1.555 RESID 158 (A): CB 19.069 19.069 20.264 -1.194 RESID 158 (A): H 8.066 8.066 8.078 -0.012 RESID 159 (G): N 106.816 106.816 106.701 0.115 RESID 159 (G): C 174.529 174.529 173.145 1.384 RESID 159 (G): CA 45.508 45.508 44.910 0.598 RESID 159 (G): H 8.262 8.262 8.138 0.124 RESID 160 (K): N 119.667 119.667 118.292 1.375 RESID 160 (K): HA 4.204 4.204 4.128 0.076 RESID 160 (K): C 176.769 176.769 174.799 1.970 RESID 160 (K): CA 56.333 56.333 56.208 0.125 RESID 160 (K): CB 33.206 33.206 32.242 0.964 RESID 160 (K): H 7.972 7.972 8.178 -0.206 RESID 161 (A): N 124.164 124.164 123.187 0.977 RESID 161 (A): HA 4.204 4.204 4.519 -0.315 RESID 161 (A): C 177.692 177.692 175.368 2.324 RESID 161 (A): CA 52.607 52.607 51.815 0.792 RESID 161 (A): CB 19.264 19.264 20.233 -0.969 RESID 161 (A): H 8.220 8.220 8.314 -0.094 RESID 162 (A): N 122.558 122.558 121.255 1.303 RESID 162 (A): HA 4.196 4.196 5.223 -1.027 RESID 162 (A): C 178.479 178.479 176.861 1.618 RESID 162 (A): CA 52.814 52.814 51.784 1.030 RESID 162 (A): CB 19.324 19.324 20.832 -1.508 RESID 162 (A): H 8.145 8.145 9.760 -1.615 RESID 163 (G): N 107.088 107.088 108.395 -1.307 RESID 163 (G): C 174.176 174.176 173.130 1.046 RESID 163 (G): CA 45.398 45.398 44.709 0.689 RESID 163 (G): H 8.221 8.221 8.770 -0.549 RESID 164 (K): N 119.914 119.914 121.049 -1.135 RESID 164 (K): HA 4.208 4.208 5.110 -0.902 RESID 164 (K): C 176.285 176.285 176.377 -0.092 RESID 164 (K): CA 56.210 56.210 56.275 -0.065 RESID 164 (K): CB 33.330 33.330 35.571 -2.241 RESID 164 (K): H 7.985 7.985 9.159 -1.174 RESID 165 (A): N 124.487 124.487 123.198 1.289 RESID 165 (A): HA 4.207 4.207 4.050 0.157 RESID 165 (A): C 177.450 177.450 176.162 1.288 RESID 165 (A): CA 52.085 52.085 52.346 -0.261 RESID 165 (A): CB 19.379 19.379 18.364 1.015 RESID 165 (A): H 8.195 8.195 8.509 -0.314 RESID 166 (L): N 122.587 122.587 116.901 5.686 RESID 166 (L): HA 4.490 4.490 4.173 0.317 RESID 166 (L): C 175.557 175.557 175.378 0.179 RESID 166 (L): CA 52.863 52.863 54.460 -1.597 RESID 166 (L): CB 41.637 41.637 40.536 1.101 RESID 166 (L): H 8.171 8.171 8.264 -0.093 RESID 167 (P): HA 4.329 4.329 4.496 -0.167 RESID 167 (P): C 177.120 177.120 175.684 1.436 RESID 167 (P): CA 62.975 62.975 62.774 0.201 RESID 167 (P): CB 32.288 32.288 32.335 -0.047 RESID 168 (K): N 121.028 121.028 120.034 0.994 RESID 168 (K): HA 4.232 4.232 4.510 -0.278 RESID 168 (K): C 177.186 177.186 175.678 1.508 RESID 168 (K): CA 56.533 56.533 56.455 0.079 RESID 168 (K): CB 33.177 33.177 33.596 -0.419 RESID 168 (K): H 8.407 8.407 8.365 0.042 RESID 169 (T): N 114.199 114.199 116.853 -2.654 RESID 169 (T): HA 4.302 4.302 4.166 0.136 RESID 169 (T): C 174.626 174.626 174.784 -0.158 RESID 169 (T): CA 61.484 61.484 62.074 -0.590 RESID 169 (T): CB 69.446 69.446 68.945 0.501 RESID 169 (T): H 8.066 8.066 8.393 -0.327 RESID 170 (S): N 117.128 117.128 120.124 -2.996 RESID 170 (S): HA 4.670 4.670 4.408 0.262 RESID 170 (S): C 174.275 174.275 174.259 0.016 RESID 170 (S): CA 58.323 58.323 58.084 0.239 RESID 170 (S): CB 63.519 63.519 62.252 1.268 RESID 170 (S): H 8.252 8.252 8.638 -0.386 RESID 171 (A): N 125.482 125.482 126.409 -0.927 RESID 171 (A): HA 4.238 4.238 4.381 -0.143 RESID 171 (A): C 177.683 177.683 177.057 0.626 RESID 171 (A): CA 52.580 52.580 51.716 0.864 RESID 171 (A): CB 19.397 19.397 17.788 1.609 RESID 171 (A): H 8.256 8.256 8.145 0.111 RESID 172 (V): N 118.703 118.703 116.841 1.862 RESID 172 (V): HA 3.906 3.906 4.228 -0.322 RESID 172 (V): C 176.077 176.077 175.878 0.199 RESID 172 (V): CA 62.194 62.194 61.115 1.079 RESID 172 (V): CB 32.858 32.858 32.713 0.145 RESID 172 (V): H 7.944 7.944 7.681 0.263 RESID 173 (K): N 124.438 124.438 120.613 3.825 RESID 173 (K): C 176.175 176.175 174.904 1.271 RESID 173 (K): CA 57.432 57.432 56.733 0.699 RESID 173 (K): CB 29.838 29.838 31.380 -1.542 RESID 173 (K): H 8.225 8.225 8.257 -0.032 N HA C CA CB H RESID 3 (D): -1.197 ----- 1.650 0.038 -0.574 0.190 RESID 4 (E): -0.564 -0.348 2.508 1.328 -0.834 0.328 RESID 5 (A): -2.512 -0.191 3.226 0.964 -0.709 0.014 RESID 6 (T): 0.634 -0.512 1.886 0.403 0.533 -0.092 RESID 7 (D): -0.924 -0.368 2.139 0.481 -1.869 0.045 RESID 8 (A): -3.689 -0.470 2.075 0.388 -1.164 -0.576 RESID 9 (A): -1.642 -0.513 2.271 0.748 -2.474 -0.575 RESID 10 (R): -2.425 -0.727 0.663 1.440 0.913 -0.684 RESID 11 (N): -1.064 0.015 0.411 0.799 0.064 0.245 RESID 12 (N): 1.200 0.050 1.178 0.079 0.063 -0.099 RESID 13 (D): -3.250 -0.202 1.355 1.940 -2.029 0.047 RESID 14 (G): 1.836 ----- 1.351 -0.040 ----- 0.031 RESID 15 (A): -0.841 -0.653 1.670 0.877 -0.394 -0.597 RESID 16 (Y): -2.243 0.078 0.710 0.764 3.543 -1.170 RESID 17 (Y): 4.852 0.082 1.891 -1.677 2.391 -0.380 RESID 18 (L): 5.901 -0.422 0.282 0.554 -1.326 -0.157 RESID 19 (Q): 3.642 0.249 0.928 -1.372 0.979 -0.275 RESID 20 (T): 3.247 -0.117 1.514 -1.018 1.084 0.005 RESID 21 (Q): -0.365 -0.503 1.407 0.617 -0.051 -0.350 RESID 22 (F): -1.484 -0.028 1.904 0.378 -0.423 0.085 RESID 23 (T): -1.786 0.077 0.438 -2.004 1.471 0.294 RESID 24 (N): -3.363 -0.178 0.859 1.677 -2.055 0.466 RESID 25 (A): 2.524 -0.134 -0.191 -0.195 0.216 -0.555 RESID 26 (D): -1.466 -0.351 0.614 -0.527 -0.861 -0.207 RESID 27 (K): 1.176 -0.266 0.329 -0.123 -0.073 -0.132 RESID 28 (V): -1.292 -0.935 -0.109 -0.815 -0.866 0.299 RESID 29 (N): 0.237 -0.070 1.132 -0.015 -0.308 -0.438 RESID 30 (E): 0.299 0.068 -0.278 0.208 0.704 -0.486 RESID 31 (Y): 0.280 0.215 0.896 0.295 0.755 0.111 RESID 32 (L): 0.891 -0.283 1.679 0.268 -0.210 0.097 RESID 33 (A): 0.907 0.136 1.307 0.275 -0.867 0.094 RESID 34 (Q): 0.101 -0.071 -0.822 -0.297 0.281 0.030 RESID 35 (H): -7.122 0.397 -1.713 -0.038 -1.493 -0.634 RESID 36 (D): 1.562 -0.241 -0.881 1.749 3.704 -0.849 RESID 37 (G): -4.718 ----- 1.957 0.571 ----- 0.954 RESID 38 (E): 0.506 0.132 0.794 0.815 0.574 -0.247 RESID 39 (I): 1.526 -0.089 1.198 -0.356 0.261 0.313 RESID 40 (R): -2.846 0.678 0.541 2.000 0.226 0.968 RESID 41 (A): -0.492 0.129 1.383 -0.058 -0.041 -0.359 RESID 42 (E): 0.287 0.031 1.511 1.169 0.332 -0.346 RESID 43 (A): 1.197 -0.237 -0.557 0.879 -0.821 0.292 RESID 44 (A): -2.903 -0.180 -0.190 1.138 -1.152 0.266 RESID 45 (A): -4.483 -0.210 0.358 -0.481 0.144 -0.498 RESID 46 (D): 2.628 -0.008 -0.003 0.152 1.383 -0.032 RESID 47 (P): ----- -0.108 1.541 0.411 0.368 ----- RESID 48 (A): -0.189 0.020 1.498 0.179 -0.218 0.145 RESID 49 (V): 2.139 -0.245 -0.333 -0.340 -0.735 0.210 RESID 50 (V): 2.479 -0.182 2.470 0.418 1.230 -0.089 RESID 51 (A): -2.256 0.195 1.502 -0.083 0.115 -0.390 RESID 52 (A): 0.166 0.157 1.240 -0.409 0.044 -0.386 RESID 53 (K): 3.312 -0.169 -1.088 -0.946 -0.312 0.951 RESID 54 (A): -0.512 -0.025 1.575 0.438 -0.687 -0.154 RESID 55 (A): -1.532 -0.208 0.040 1.078 -1.238 -0.634 RESID 56 (L): -2.120 -0.168 -0.123 -0.665 0.649 -0.690 RESID 57 (D): -1.451 -0.232 0.898 0.569 -0.513 0.304 RESID 58 (A): -1.284 -0.210 0.641 -0.086 -1.634 -0.293 RESID 59 (V): -1.207 -0.035 0.603 0.100 -0.111 0.086 RESID 60 (E): 1.208 0.141 1.040 -0.460 0.897 0.312 RESID 61 (G): 4.783 ----- 0.579 1.478 ----- 0.455 RESID 62 (G): 1.801 ----- 0.053 -0.117 ----- -0.056 RESID 63 (S): -0.047 0.155 0.770 0.354 0.062 0.357 RESID 64 (H): ----- 0.063 -1.630 -1.744 -1.213 ----- RESID 65 (N): -2.064 0.177 -1.133 -1.400 0.131 -0.147 RESID 66 (Y): -2.361 -0.591 -1.174 1.108 0.734 -0.368 RESID 67 (G): -0.543 ----- 1.600 0.715 ----- -0.010 RESID 68 (E): -1.011 -0.077 1.219 0.369 -0.054 0.265 RESID 69 (V): -1.205 0.103 2.289 -0.297 -0.309 -0.680 RESID 70 (K): 3.753 -0.020 -0.196 0.179 0.327 0.294 RESID 71 (A): -0.915 0.046 1.362 0.049 -0.234 0.197 RESID 72 (A): -1.288 0.054 2.066 -0.004 -0.272 -0.736 RESID 73 (Y): -0.178 0.065 -1.745 -0.187 -0.476 -0.847 RESID 74 (E): 0.450 -0.172 0.480 -0.227 -0.463 0.194 RESID 75 (A): -2.805 0.229 0.671 -0.298 -0.275 -0.209 RESID 76 (A): -0.738 0.063 1.801 0.185 -1.350 -0.359 RESID 77 (F): -0.522 -0.229 -0.356 0.751 -0.533 0.520 RESID 78 (N): -0.206 0.024 0.155 0.142 0.141 0.168 RESID 79 (N): -3.568 0.022 0.942 -0.418 -0.000 -0.503 RESID 80 (A): 0.920 0.161 0.018 0.172 1.226 -0.051 RESID 81 (F): -0.308 -0.404 -0.383 0.120 0.389 1.010 RESID 82 (N): -2.381 -0.280 0.180 -0.184 -0.545 -0.570 RESID 83 (A): -1.914 0.102 1.487 0.459 -0.401 -0.452 RESID 84 (V): 0.657 0.101 1.053 -0.368 -0.047 0.103 RESID 85 (R): 0.716 -0.448 -0.034 0.873 0.026 0.511 RESID 86 (N): -2.475 -0.152 0.692 -0.285 -0.663 -0.738 RESID 87 (K): -0.248 0.097 0.663 0.470 -0.523 -0.555 RESID 88 (Y): 1.519 -0.282 0.779 0.735 -0.165 -0.214 RESID 89 (V): 1.660 -0.246 0.144 1.787 0.419 0.405 RESID 90 (Q): -1.512 0.012 0.169 -0.516 -0.292 -0.763 RESID 91 (R): -0.208 -0.103 -0.087 -0.794 -0.067 -0.262 RESID 92 (F): -0.531 -0.493 0.564 0.344 0.615 -0.675 RESID 93 (Q): -1.832 0.096 -0.264 -0.824 -0.341 -0.023 RESID 94 (A): 2.452 -0.083 0.624 -0.045 -0.053 -0.212 RESID 95 (T): -5.643 -0.321 -1.038 -2.174 -0.523 0.067 RESID 96 (Y): -0.178 -0.258 0.025 -0.192 1.154 -0.840 RESID 97 (N): 1.027 0.025 -1.338 -1.666 0.099 -0.189 RESID 98 (N): 1.541 0.223 1.187 -0.778 0.854 -0.081 RESID 99 (A): 7.712 0.268 0.761 -0.502 1.768 -0.366 RESID 100 (T): -0.674 0.090 -0.515 -2.570 0.422 0.021 RESID 101 (E): 4.009 -0.413 -0.381 1.135 1.275 -0.288 RESID 102 (Q): -1.461 0.229 -0.320 -2.697 0.605 0.039 RESID 103 (E): 4.440 0.077 1.583 0.504 1.669 -0.285 RESID 104 (G): 5.537 ----- 0.058 -0.280 ----- -0.285 RESID 105 (K): 2.577 -0.301 2.134 2.229 -1.633 0.754 RESID 106 (T): 2.268 -0.071 -1.592 -1.242 0.675 0.194 RESID 107 (Y): 0.415 -0.207 0.686 1.758 2.959 0.582 RESID 108 (I): 1.944 -0.311 1.021 0.675 -0.845 0.692 RESID 109 (Q): -1.332 -0.281 1.666 0.579 -0.513 -0.143 RESID 110 (G): -3.220 ----- 0.513 0.498 ----- -0.532 RESID 111 (E): 1.184 -0.422 1.969 1.133 -2.940 -0.280 RESID 112 (T): 3.795 -0.268 0.255 0.478 -0.951 0.171 RESID 113 (P): ----- -0.190 -0.344 -0.892 -0.181 ----- RESID 114 (E): -0.998 0.036 -0.006 -0.809 0.680 -0.388 RESID 115 (Q): 0.804 -0.206 -0.303 -1.312 0.499 0.435 RESID 116 (A): 2.850 -0.046 0.618 -0.855 0.306 0.432 RESID 117 (N): -1.380 -0.109 -1.462 -0.743 0.292 0.888 RESID 118 (A): -1.496 0.055 -0.799 -0.629 0.265 -0.756 RESID 119 (R): -1.156 0.040 -0.570 -0.706 0.761 -0.319 RESID 120 (Y): 0.370 0.089 0.429 -1.038 -0.343 -0.075 RESID 121 (L): 0.876 -0.169 1.169 1.145 1.481 0.416 RESID 122 (K): -3.603 -0.050 0.083 0.981 0.268 -0.369 RESID 123 (R): 3.858 0.194 2.400 -0.699 0.493 -0.052 RESID 124 (V): -0.071 -0.304 1.976 1.038 0.066 -0.411 RESID 125 (G): 0.428 ----- 0.732 -0.347 ----- -0.134 RESID 126 (A): -0.045 -0.184 2.803 0.374 -1.346 -0.114 RESID 127 (A): -3.507 -0.297 2.100 0.969 -0.331 -0.579 RESID 128 (N): -3.240 -0.106 0.901 -0.603 0.282 0.081 RESID 129 (N): -6.952 -0.291 2.096 0.588 -1.790 -0.109 RESID 130 (Q): 0.097 -0.200 1.666 0.579 -2.170 -0.237 RESID 131 (N): -0.441 -0.077 0.334 -1.020 -0.459 -0.207 RESID 132 (P): ----- -0.487 0.697 0.544 0.048 ----- RESID 133 (A): 2.137 0.156 1.587 0.082 0.859 -0.063 RESID 134 (A): -1.600 -0.282 1.079 0.804 -0.655 0.083 RESID 135 (E): -1.162 -0.347 0.189 0.074 0.213 -0.031 RESID 136 (D): 1.364 -0.008 0.399 0.461 1.028 0.103 RESID 137 (K): 2.470 0.165 1.254 0.645 1.643 0.305 RESID 138 (G): 0.981 ----- -0.310 -0.058 ----- 0.043 RESID 139 (A): -4.121 0.342 1.002 0.164 2.480 -0.393 RESID 140 (T): -1.084 0.213 -0.030 -2.801 0.406 0.183 RESID 141 (T): 3.858 -0.203 -0.630 -1.344 0.712 0.419 RESID 142 (P): ----- -0.081 -0.425 -0.124 -0.055 ----- RESID 143 (A): 2.650 0.164 1.245 -0.188 1.311 0.042 RESID 144 (S): 0.167 -0.308 1.811 0.998 0.968 0.220 RESID 145 (K): -2.158 -0.393 2.133 0.509 -0.682 0.006 RESID 146 (E): -2.564 -0.387 2.048 1.422 -0.985 0.061 RESID 147 (E): 1.860 -0.009 2.023 0.639 0.265 -0.316 RESID 148 (A): -1.703 -0.254 2.678 1.190 -0.770 -0.476 RESID 149 (K): -0.735 -0.454 3.267 1.347 -2.872 -0.696 RESID 150 (K): -1.300 -0.584 2.993 1.954 -1.807 -0.583 RESID 151 (S): -2.530 -0.329 2.588 1.367 -0.761 -0.251 RESID 152 (E): -0.280 -0.506 2.356 1.418 -1.597 -0.030 RESID 153 (A): -0.946 -1.016 2.997 1.174 -2.050 -0.533 RESID 154 (A): -1.331 -0.614 2.101 1.581 -1.629 -0.327 RESID 155 (A): -3.275 -0.504 2.008 1.348 -0.521 -0.453 RESID 156 (K): -2.605 -0.408 1.853 1.135 0.045 0.029 RESID 157 (N): -2.587 -0.592 0.400 0.541 0.188 -0.738 RESID 158 (A): 1.041 -0.575 1.431 1.555 -1.194 -0.012 RESID 159 (G): 0.115 ----- 1.384 0.598 ----- 0.124 RESID 160 (K): 1.375 0.076 1.970 0.125 0.964 -0.206 RESID 161 (A): 0.977 -0.315 2.324 0.792 -0.969 -0.094 RESID 162 (A): 1.303 -1.027 1.618 1.030 -1.508 -1.615 RESID 163 (G): -1.307 ----- 1.046 0.689 ----- -0.549 RESID 164 (K): -1.135 -0.902 -0.092 -0.065 -2.241 -1.174 RESID 165 (A): 1.289 0.157 1.288 -0.261 1.015 -0.314 RESID 166 (L): 5.686 0.317 0.179 -1.597 1.101 -0.093 RESID 167 (P): ----- -0.167 1.436 0.201 -0.047 ----- RESID 168 (K): 0.994 -0.278 1.508 0.079 -0.419 0.042 RESID 169 (T): -2.654 0.136 -0.158 -0.590 0.501 -0.327 RESID 170 (S): -2.996 0.262 0.016 0.239 1.268 -0.386 RESID 171 (A): -0.927 -0.143 0.626 0.864 1.609 0.111 RESID 172 (V): 1.862 -0.322 0.199 1.079 0.145 0.263 RESID 173 (K): 3.825 ----- 1.271 0.699 -1.542 -0.032 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 165 Average Difference: 0.141 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 180 Average Difference: 0.127 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.342 ppm Count: 172 Average Difference: -0.806 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 172 Average Difference: -0.173 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 161 Average Difference: 0.069 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 165 Average Difference: 0.116 +/- 0.425 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 176.672 -3.057 RESID 2 (A): CA 51.931 51.931 52.270 -0.339 RESID 2 (A): CB 19.336 19.336 18.195 1.141 RESID 3 (D): N 119.221 119.221 119.036 0.185 RESID 3 (D): C 176.000 176.000 175.484 0.516 RESID 3 (D): CA 54.671 54.671 55.099 -0.428 RESID 3 (D): CB 41.168 41.168 40.851 0.317 RESID 3 (D): H 8.604 8.604 8.428 0.176 RESID 4 (E): N 120.721 120.721 120.437 0.284 RESID 4 (E): HA 4.141 4.141 4.396 -0.255 RESID 4 (E): C 176.725 176.725 174.763 1.962 RESID 4 (E): CA 57.192 57.192 56.635 0.557 RESID 4 (E): CB 30.124 30.124 30.863 -0.739 RESID 4 (E): H 8.524 8.524 8.538 -0.014 RESID 5 (A): N 123.768 123.768 122.328 1.440 RESID 5 (A): HA 4.244 4.244 4.411 -0.167 RESID 5 (A): C 178.450 178.450 175.444 3.006 RESID 5 (A): CA 52.881 52.881 51.816 1.065 RESID 5 (A): CB 19.174 19.174 20.078 -0.904 RESID 5 (A): H 8.381 8.381 7.836 0.545 RESID 6 (T): N 112.206 112.206 116.820 -4.614 RESID 6 (T): HA 4.186 4.186 4.368 -0.182 RESID 6 (T): C 174.868 174.868 173.419 1.449 RESID 6 (T): CA 62.343 62.343 62.548 -0.205 RESID 6 (T): CB 69.818 69.818 69.575 0.243 RESID 6 (T): H 7.993 7.993 8.305 -0.312 RESID 7 (D): N 121.490 121.490 123.281 -1.791 RESID 7 (D): HA 4.480 4.480 4.497 -0.017 RESID 7 (D): C 176.571 176.571 175.811 0.760 RESID 7 (D): CA 54.839 54.839 54.831 0.008 RESID 7 (D): CB 41.138 41.138 41.576 -0.438 RESID 7 (D): H 8.213 8.213 8.514 -0.301 RESID 8 (A): N 123.333 123.333 124.607 -1.274 RESID 8 (A): HA 4.162 4.162 4.265 -0.103 RESID 8 (A): C 178.131 178.131 176.794 1.337 RESID 8 (A): CA 53.132 53.132 53.544 -0.412 RESID 8 (A): CB 19.049 19.049 19.611 -0.562 RESID 8 (A): H 8.070 8.070 8.454 -0.384 RESID 9 (A): N 120.874 120.874 119.349 1.525 RESID 9 (A): HA 4.155 4.155 4.559 -0.404 RESID 9 (A): C 178.241 178.241 175.985 2.256 RESID 9 (A): CA 52.936 52.936 51.871 1.065 RESID 9 (A): CB 18.970 18.970 20.417 -1.447 RESID 9 (A): H 8.037 8.037 8.007 0.030 RESID 10 (R): N 118.211 118.211 119.066 -0.855 RESID 10 (R): HA 4.175 4.175 4.550 -0.375 RESID 10 (R): C 176.395 176.395 175.423 0.972 RESID 10 (R): CA 56.349 56.349 54.213 2.136 RESID 10 (R): CB 30.709 30.709 30.245 0.464 RESID 10 (R): H 7.934 7.934 8.580 -0.646 RESID 11 (N): N 118.115 118.115 120.235 -2.120 RESID 11 (N): HA 4.590 4.590 4.592 -0.002 RESID 11 (N): C 175.253 175.253 175.465 -0.212 RESID 11 (N): CA 53.648 53.648 54.024 -0.376 RESID 11 (N): CB 38.964 38.964 37.847 1.117 RESID 11 (N): H 8.199 8.199 8.541 -0.342 RESID 12 (N): N 118.415 118.415 121.154 -2.739 RESID 12 (N): HA 4.585 4.585 4.749 -0.164 RESID 12 (N): C 175.165 175.165 174.383 0.782 RESID 12 (N): CA 53.604 53.604 53.818 -0.214 RESID 12 (N): CB 38.813 38.813 39.984 -1.171 RESID 12 (N): H 8.303 8.303 8.541 -0.238 RESID 13 (D): N 119.625 119.625 119.046 0.579 RESID 13 (D): HA 4.481 4.481 4.884 -0.403 RESID 13 (D): C 177.044 177.044 174.579 2.465 RESID 13 (D): CA 54.761 54.761 54.171 0.590 RESID 13 (D): CB 41.221 41.221 42.987 -1.766 RESID 13 (D): H 8.192 8.192 7.822 0.370 RESID 14 (G): N 108.182 108.182 107.464 0.718 RESID 14 (G): C 174.461 174.461 173.188 1.273 RESID 14 (G): CA 45.614 45.614 44.993 0.620 RESID 14 (G): H 8.268 8.268 8.502 -0.234 RESID 15 (A): N 122.474 122.474 124.312 -1.838 RESID 15 (A): HA 4.128 4.128 4.350 -0.222 RESID 15 (A): C 177.988 177.988 178.099 -0.111 RESID 15 (A): CA 52.704 52.704 50.769 1.935 RESID 15 (A): CB 19.039 19.039 18.941 0.098 RESID 15 (A): H 7.961 7.961 7.642 0.319 RESID 16 (Y): N 118.223 118.223 125.056 -6.833 RESID 16 (Y): HA 4.315 4.315 4.103 0.212 RESID 16 (Y): C 176.132 176.132 176.324 -0.192 RESID 16 (Y): CA 58.709 58.709 61.150 -2.441 RESID 16 (Y): CB 38.657 38.657 37.573 1.084 RESID 16 (Y): H 7.961 7.961 8.674 -0.713 RESID 17 (Y): N 119.362 119.362 118.742 0.620 RESID 17 (Y): HA 4.322 4.322 4.510 -0.188 RESID 17 (Y): C 175.747 175.747 176.606 -0.859 RESID 17 (Y): CA 58.323 58.323 59.522 -1.199 RESID 17 (Y): CB 38.615 38.615 38.645 -0.030 RESID 17 (Y): H 7.750 7.750 8.134 -0.384 RESID 18 (L): N 121.587 121.587 118.598 2.989 RESID 18 (L): HA 4.121 4.121 4.337 -0.216 RESID 18 (L): C 177.395 177.395 177.649 -0.254 RESID 18 (L): CA 55.495 55.495 55.168 0.327 RESID 18 (L): CB 42.395 42.395 41.776 0.619 RESID 18 (L): H 7.776 7.776 7.629 0.147 RESID 19 (Q): N 119.410 119.410 114.833 4.577 RESID 19 (Q): HA 4.178 4.178 4.045 0.133 RESID 19 (Q): C 176.571 176.571 175.162 1.409 RESID 19 (Q): CA 56.686 56.686 57.392 -0.706 RESID 19 (Q): CB 29.259 29.259 28.535 0.725 RESID 19 (Q): H 8.078 8.078 8.286 -0.208 RESID 20 (T): N 112.828 112.828 108.102 4.726 RESID 20 (T): HA 4.152 4.152 4.747 -0.595 RESID 20 (T): C 174.703 174.703 173.297 1.406 RESID 20 (T): CA 62.225 62.225 62.938 -0.713 RESID 20 (T): CB 69.588 69.588 69.542 0.046 RESID 20 (T): H 7.897 7.897 7.677 0.220 RESID 21 (Q): N 120.484 120.484 120.168 0.316 RESID 21 (Q): HA 4.145 4.145 4.482 -0.337 RESID 21 (Q): C 175.747 175.747 174.339 1.408 RESID 21 (Q): CA 56.269 56.269 55.248 1.021 RESID 21 (Q): CB 28.945 28.945 28.826 0.119 RESID 21 (Q): H 8.112 8.112 8.540 -0.428 RESID 22 (F): N 119.271 119.271 121.689 -2.418 RESID 22 (F): HA 4.661 4.661 4.268 0.393 RESID 22 (F): C 176.274 176.274 175.754 0.520 RESID 22 (F): CA 57.622 57.622 60.354 -2.732 RESID 22 (F): CB 39.955 39.955 39.496 0.459 RESID 22 (F): H 8.001 8.001 7.900 0.101 RESID 23 (T): N 114.028 114.028 113.128 0.900 RESID 23 (T): HA 4.184 4.184 3.924 0.260 RESID 23 (T): C 174.659 174.659 173.297 1.362 RESID 23 (T): CA 62.125 62.125 62.574 -0.449 RESID 23 (T): CB 69.587 69.587 68.681 0.906 RESID 23 (T): H 8.236 8.236 7.790 0.446 RESID 24 (N): N 119.156 119.156 120.810 -1.654 RESID 24 (N): HA 4.595 4.595 4.608 -0.013 RESID 24 (N): C 175.769 175.769 174.614 1.155 RESID 24 (N): CA 53.826 53.826 52.886 0.940 RESID 24 (N): CB 38.564 38.564 38.313 0.251 RESID 24 (N): H 8.284 8.284 8.627 -0.343 RESID 25 (A): N 122.503 122.503 128.206 -5.703 RESID 25 (A): HA 3.974 3.974 4.528 -0.554 RESID 25 (A): C 178.549 178.549 178.230 0.319 RESID 25 (A): CA 54.516 54.516 52.854 1.662 RESID 25 (A): CB 18.887 18.887 20.460 -1.573 RESID 25 (A): H 8.131 8.131 8.577 -0.446 RESID 26 (D): N 116.807 116.807 120.736 -3.929 RESID 26 (D): HA 4.348 4.348 4.619 -0.271 RESID 26 (D): C 178.736 178.736 177.927 0.809 RESID 26 (D): CA 56.785 56.785 57.611 -0.826 RESID 26 (D): CB 40.350 40.350 40.600 -0.250 RESID 26 (D): H 8.246 8.246 8.820 -0.574 RESID 27 (K): N 119.106 119.106 117.168 1.938 RESID 27 (K): HA 4.065 4.065 4.395 -0.330 RESID 27 (K): C 179.450 179.450 179.034 0.416 RESID 27 (K): CA 58.443 58.443 58.752 -0.309 RESID 27 (K): CB 32.115 32.115 32.510 -0.395 RESID 27 (K): H 7.906 7.906 8.583 -0.677 RESID 28 (V): N 120.261 120.261 120.038 0.223 RESID 28 (V): HA 2.804 2.804 3.746 -0.942 RESID 28 (V): C 177.285 177.285 177.246 0.039 RESID 28 (V): CA 65.637 65.637 66.725 -1.088 RESID 28 (V): CB 31.040 31.040 32.110 -1.070 RESID 28 (V): H 7.838 7.838 7.426 0.412 RESID 29 (N): N 117.992 117.992 117.714 0.278 RESID 29 (N): HA 4.314 4.314 4.416 -0.102 RESID 29 (N): C 178.845 178.845 177.734 1.111 RESID 29 (N): CA 56.448 56.448 56.462 -0.014 RESID 29 (N): CB 37.787 37.787 38.126 -0.339 RESID 29 (N): H 8.139 8.139 8.557 -0.418 RESID 30 (E): N 121.014 121.014 121.432 -0.418 RESID 30 (E): HA 4.055 4.055 3.882 0.173 RESID 30 (E): C 178.175 178.175 178.549 -0.374 RESID 30 (E): CA 59.604 59.604 59.615 -0.011 RESID 30 (E): CB 29.761 29.761 29.364 0.397 RESID 30 (E): H 7.910 7.910 8.436 -0.526 RESID 31 (Y): N 121.437 121.437 120.516 0.921 RESID 31 (Y): HA 4.245 4.245 4.076 0.169 RESID 31 (Y): C 178.867 178.867 178.222 0.645 RESID 31 (Y): CA 61.653 61.653 61.746 -0.093 RESID 31 (Y): CB 38.812 38.812 38.336 0.476 RESID 31 (Y): H 7.610 7.610 7.641 -0.031 RESID 32 (L): N 118.315 118.315 116.989 1.326 RESID 32 (L): HA 3.659 3.659 3.884 -0.225 RESID 32 (L): C 180.153 180.153 178.295 1.858 RESID 32 (L): CA 57.725 57.725 57.068 0.657 RESID 32 (L): CB 41.548 41.548 41.486 0.062 RESID 32 (L): H 8.579 8.579 8.430 0.149 RESID 33 (A): N 121.314 121.314 120.709 0.605 RESID 33 (A): HA 4.114 4.114 4.142 -0.028 RESID 33 (A): C 181.548 181.548 180.052 1.496 RESID 33 (A): CA 55.039 55.039 54.242 0.797 RESID 33 (A): CB 17.734 17.734 18.390 -0.656 RESID 33 (A): H 7.953 7.953 7.999 -0.046 RESID 34 (Q): N 117.231 117.231 119.496 -2.265 RESID 34 (Q): HA 3.901 3.901 3.898 0.003 RESID 34 (Q): C 177.615 177.615 177.447 0.168 RESID 34 (Q): CA 57.749 57.749 58.479 -0.730 RESID 34 (Q): CB 28.378 28.378 28.793 -0.415 RESID 34 (Q): H 8.070 8.070 7.875 0.195 RESID 35 (H): N 111.918 111.918 114.593 -2.675 RESID 35 (H): HA 4.732 4.732 4.727 0.005 RESID 35 (H): C 173.934 173.934 175.072 -1.138 RESID 35 (H): CA 55.347 55.347 55.310 0.037 RESID 35 (H): CB 28.086 28.086 29.898 -1.812 RESID 35 (H): H 7.256 7.256 8.172 -0.916 RESID 36 (D): N 121.473 121.473 121.379 0.094 RESID 36 (D): HA 4.121 4.121 4.460 -0.339 RESID 36 (D): C 177.164 177.164 177.726 -0.562 RESID 36 (D): CA 59.222 59.222 58.075 1.147 RESID 36 (D): CB 43.886 43.886 40.891 2.995 RESID 36 (D): H 7.094 7.094 7.748 -0.654 RESID 37 (G): N 103.875 103.875 106.275 -2.400 RESID 37 (G): C 177.395 177.395 175.934 1.461 RESID 37 (G): CA 47.485 47.485 46.620 0.865 RESID 37 (G): H 8.736 8.736 8.646 0.090 RESID 38 (E): N 122.558 122.558 122.668 -0.110 RESID 38 (E): HA 4.074 4.074 4.051 0.023 RESID 38 (E): C 179.417 179.417 178.611 0.806 RESID 38 (E): CA 59.354 59.354 59.049 0.305 RESID 38 (E): CB 29.799 29.799 29.525 0.274 RESID 38 (E): H 7.783 7.783 7.364 0.419 RESID 39 (I): N 121.413 121.413 120.530 0.883 RESID 39 (I): HA 3.246 3.246 3.655 -0.409 RESID 39 (I): C 178.417 178.417 178.093 0.324 RESID 39 (I): CA 65.046 65.046 66.232 -1.186 RESID 39 (I): CB 37.715 37.715 37.933 -0.218 RESID 39 (I): H 8.047 8.047 8.098 -0.051 RESID 40 (R): N 117.064 117.064 119.751 -2.687 RESID 40 (R): HA 3.969 3.969 3.847 0.122 RESID 40 (R): C 179.021 179.021 178.443 0.578 RESID 40 (R): CA 60.849 60.849 59.514 1.335 RESID 40 (R): CB 29.979 29.979 29.945 0.034 RESID 40 (R): H 8.510 8.510 8.487 0.023 RESID 41 (A): N 120.884 120.884 121.890 -1.006 RESID 41 (A): HA 4.117 4.117 4.152 -0.035 RESID 41 (A): C 180.823 180.823 179.467 1.356 RESID 41 (A): CA 55.068 55.068 55.009 0.059 RESID 41 (A): CB 18.045 18.045 18.544 -0.499 RESID 41 (A): H 7.915 7.915 8.052 -0.137 RESID 42 (E): N 118.623 118.623 120.279 -1.656 RESID 42 (E): HA 4.024 4.024 4.297 -0.273 RESID 42 (E): C 180.285 180.285 178.497 1.788 RESID 42 (E): CA 59.843 59.843 59.055 0.788 RESID 42 (E): CB 29.767 29.767 29.979 -0.212 RESID 42 (E): H 7.933 7.933 8.461 -0.528 RESID 43 (A): N 122.509 122.509 119.581 2.928 RESID 43 (A): HA 3.763 3.763 4.144 -0.381 RESID 43 (A): C 178.357 178.357 178.617 -0.260 RESID 43 (A): CA 55.406 55.406 54.052 1.354 RESID 43 (A): CB 17.269 17.269 18.792 -1.523 RESID 43 (A): H 8.434 8.434 8.274 0.160 RESID 44 (A): N 114.523 114.523 120.066 -5.543 RESID 44 (A): HA 4.188 4.188 4.175 0.013 RESID 44 (A): C 177.416 177.416 178.174 -0.758 RESID 44 (A): CA 53.799 53.799 54.093 -0.294 RESID 44 (A): CB 18.670 18.670 19.191 -0.521 RESID 44 (A): H 7.932 7.932 7.736 0.196 RESID 45 (A): N 115.713 115.713 119.319 -3.606 RESID 45 (A): HA 4.235 4.235 4.379 -0.144 RESID 45 (A): C 177.641 177.641 177.158 0.483 RESID 45 (A): CA 51.118 51.118 52.271 -1.153 RESID 45 (A): CB 19.204 19.204 18.980 0.224 RESID 45 (A): H 7.090 7.090 7.620 -0.530 RESID 46 (D): N 123.519 123.519 120.472 3.047 RESID 46 (D): HA 4.644 4.644 4.829 -0.185 RESID 46 (D): C 175.984 175.984 176.520 -0.536 RESID 46 (D): CA 52.811 52.811 52.689 0.122 RESID 46 (D): CB 43.436 43.436 42.038 1.398 RESID 46 (D): H 7.418 7.418 7.500 -0.082 RESID 47 (P): HA 4.119 4.119 4.319 -0.200 RESID 47 (P): C 179.417 179.417 178.006 1.411 RESID 47 (P): CA 65.717 65.717 65.424 0.294 RESID 47 (P): CB 32.289 32.289 32.012 0.277 RESID 48 (A): N 119.935 119.935 120.550 -0.615 RESID 48 (A): HA 4.208 4.208 4.222 -0.014 RESID 48 (A): C 181.410 181.410 179.899 1.511 RESID 48 (A): CA 55.188 55.188 55.036 0.152 RESID 48 (A): CB 18.165 18.165 18.426 -0.261 RESID 48 (A): H 8.562 8.562 8.470 0.092 RESID 49 (V): N 121.702 121.702 119.961 1.741 RESID 49 (V): HA 3.459 3.459 3.771 -0.312 RESID 49 (V): C 177.604 177.604 178.145 -0.541 RESID 49 (V): CA 66.655 66.655 66.877 -0.223 RESID 49 (V): CB 31.400 31.400 32.030 -0.630 RESID 49 (V): H 7.719 7.719 7.779 -0.060 RESID 50 (V): N 120.070 120.070 118.149 1.921 RESID 50 (V): HA 3.598 3.598 3.827 -0.229 RESID 50 (V): C 180.131 180.131 177.440 2.691 RESID 50 (V): CA 66.686 66.686 65.958 0.728 RESID 50 (V): CB 32.437 32.437 30.382 2.055 RESID 50 (V): H 8.386 8.386 8.513 -0.127 RESID 51 (A): N 120.237 120.237 122.524 -2.287 RESID 51 (A): HA 4.183 4.183 3.980 0.203 RESID 51 (A): C 180.713 180.713 179.334 1.379 RESID 51 (A): CA 55.171 55.171 55.308 -0.137 RESID 51 (A): CB 18.139 18.139 18.002 0.137 RESID 51 (A): H 7.875 7.875 8.092 -0.217 RESID 52 (A): N 121.575 121.575 120.826 0.749 RESID 52 (A): HA 4.192 4.192 4.078 0.114 RESID 52 (A): C 181.021 181.021 179.674 1.347 RESID 52 (A): CA 54.992 54.992 55.161 -0.169 RESID 52 (A): CB 18.272 18.272 18.285 -0.013 RESID 52 (A): H 7.869 7.869 8.272 -0.403 RESID 53 (K): N 122.648 122.648 119.846 2.802 RESID 53 (K): HA 3.598 3.598 3.587 0.011 RESID 53 (K): C 177.472 177.472 178.428 -0.956 RESID 53 (K): CA 57.958 57.958 58.779 -0.821 RESID 53 (K): CB 32.140 32.140 32.142 -0.002 RESID 53 (K): H 9.412 9.412 8.481 0.931 RESID 54 (A): N 120.764 120.764 120.778 -0.014 RESID 54 (A): HA 4.112 4.112 4.117 -0.005 RESID 54 (A): C 181.109 181.109 179.603 1.506 RESID 54 (A): CA 55.138 55.138 54.617 0.521 RESID 54 (A): CB 17.587 17.587 18.212 -0.625 RESID 54 (A): H 7.955 7.955 7.928 0.027 RESID 55 (A): N 118.857 118.857 120.699 -1.842 RESID 55 (A): HA 4.028 4.028 4.199 -0.171 RESID 55 (A): C 179.977 179.977 179.851 0.126 RESID 55 (A): CA 54.770 54.770 53.744 1.026 RESID 55 (A): CB 17.872 17.872 19.042 -1.170 RESID 55 (A): H 7.454 7.454 7.897 -0.443 RESID 56 (L): N 119.374 119.374 121.396 -2.022 RESID 56 (L): HA 3.925 3.925 4.029 -0.104 RESID 56 (L): C 178.560 178.560 178.593 -0.033 RESID 56 (L): CA 57.096 57.096 57.979 -0.883 RESID 56 (L): CB 42.435 42.435 41.746 0.689 RESID 56 (L): H 7.444 7.444 8.214 -0.770 RESID 57 (D): N 117.939 117.939 118.239 -0.300 RESID 57 (D): HA 4.269 4.269 4.465 -0.196 RESID 57 (D): C 177.197 177.197 176.515 0.682 RESID 57 (D): CA 56.512 56.512 55.663 0.849 RESID 57 (D): CB 40.248 40.248 40.575 -0.327 RESID 57 (D): H 8.571 8.571 8.080 0.491 RESID 58 (A): N 118.195 118.195 119.909 -1.714 RESID 58 (A): HA 4.289 4.289 4.549 -0.260 RESID 58 (A): C 177.791 177.791 177.807 -0.016 RESID 58 (A): CA 52.388 52.388 52.615 -0.227 RESID 58 (A): CB 19.512 19.512 21.114 -1.602 RESID 58 (A): H 7.130 7.130 7.483 -0.353 RESID 59 (V): N 116.828 116.828 117.313 -0.485 RESID 59 (V): HA 4.257 4.257 4.273 -0.016 RESID 59 (V): C 175.121 175.121 175.132 -0.011 RESID 59 (V): CA 61.509 61.509 61.602 -0.093 RESID 59 (V): CB 33.248 33.248 32.289 0.959 RESID 59 (V): H 7.439 7.439 7.583 -0.144 RESID 60 (E): N 123.427 123.427 121.744 1.683 RESID 60 (E): HA 4.213 4.213 3.839 0.374 RESID 60 (E): C 178.076 178.076 177.355 0.721 RESID 60 (E): CA 56.537 56.537 56.950 -0.413 RESID 60 (E): CB 30.744 30.744 30.551 0.193 RESID 60 (E): H 8.357 8.357 7.682 0.675 RESID 61 (G): N 110.054 110.054 105.569 4.485 RESID 61 (G): C 175.055 175.055 174.272 0.783 RESID 61 (G): CA 46.225 46.225 45.097 1.128 RESID 61 (G): H 8.602 8.602 8.103 0.499 RESID 62 (G): N 108.000 108.000 107.037 0.963 RESID 62 (G): C 174.824 174.824 174.994 -0.170 RESID 62 (G): CA 45.087 45.087 44.816 0.271 RESID 62 (G): H 7.848 7.848 7.942 -0.094 RESID 63 (S): N 114.523 114.523 114.861 -0.338 RESID 63 (S): HA 4.418 4.418 4.254 0.164 RESID 63 (S): C 176.780 176.780 176.433 0.347 RESID 63 (S): CA 58.663 58.663 57.086 1.577 RESID 63 (S): CB 64.310 64.310 64.089 0.221 RESID 63 (S): H 7.806 7.806 7.615 0.191 RESID 64 (H): HA 4.446 4.446 4.388 0.058 RESID 64 (H): C 175.604 175.604 177.182 -1.578 RESID 64 (H): CA 58.333 58.333 59.550 -1.218 RESID 64 (H): CB 28.833 28.833 29.797 -0.964 RESID 65 (N): N 114.784 114.784 116.946 -2.162 RESID 65 (N): HA 4.789 4.789 4.925 -0.136 RESID 65 (N): C 175.329 175.329 176.044 -0.715 RESID 65 (N): CA 53.019 53.019 53.973 -0.954 RESID 65 (N): CB 38.141 38.141 38.428 -0.287 RESID 65 (N): H 8.389 8.389 8.609 -0.220 RESID 66 (Y): N 120.287 120.287 122.683 -2.396 RESID 66 (Y): HA 3.748 3.748 4.513 -0.765 RESID 66 (Y): C 176.527 176.527 177.644 -1.117 RESID 66 (Y): CA 62.672 62.672 60.430 2.242 RESID 66 (Y): CB 38.904 38.904 38.192 0.712 RESID 66 (Y): H 7.662 7.662 7.825 -0.163 RESID 67 (G): N 103.685 103.685 105.676 -1.991 RESID 67 (G): C 177.252 177.252 175.572 1.680 RESID 67 (G): CA 47.363 47.363 46.839 0.524 RESID 67 (G): H 8.668 8.668 8.257 0.411 RESID 68 (E): N 121.489 121.489 121.513 -0.024 RESID 68 (E): HA 4.047 4.047 3.970 0.077 RESID 68 (E): C 179.516 179.516 179.105 0.411 RESID 68 (E): CA 59.342 59.342 59.461 -0.119 RESID 68 (E): CB 29.630 29.630 29.353 0.277 RESID 68 (E): H 7.883 7.883 8.021 -0.138 RESID 69 (V): N 119.841 119.841 119.761 0.080 RESID 69 (V): HA 3.759 3.759 3.838 -0.079 RESID 69 (V): C 179.768 179.768 177.368 2.400 RESID 69 (V): CA 65.695 65.695 65.567 0.128 RESID 69 (V): CB 31.470 31.470 31.545 -0.075 RESID 69 (V): H 7.784 7.784 8.130 -0.346 RESID 70 (K): N 123.640 123.640 120.922 2.718 RESID 70 (K): HA 3.869 3.869 3.988 -0.119 RESID 70 (K): C 178.263 178.263 178.820 -0.557 RESID 70 (K): CA 60.013 60.013 60.061 -0.048 RESID 70 (K): CB 32.220 32.220 32.177 0.043 RESID 70 (K): H 8.674 8.674 8.100 0.574 RESID 71 (A): N 120.115 120.115 120.252 -0.137 RESID 71 (A): HA 4.108 4.108 4.044 0.064 RESID 71 (A): C 181.044 181.044 179.556 1.488 RESID 71 (A): CA 55.051 55.051 54.962 0.089 RESID 71 (A): CB 17.915 17.915 18.267 -0.352 RESID 71 (A): H 7.993 7.993 8.479 -0.486 RESID 72 (A): N 120.161 120.161 122.247 -2.086 RESID 72 (A): HA 4.127 4.127 4.088 0.039 RESID 72 (A): C 181.120 181.120 179.140 1.980 RESID 72 (A): CA 54.873 54.873 54.886 -0.013 RESID 72 (A): CB 17.974 17.974 18.192 -0.218 RESID 72 (A): H 7.849 7.849 7.944 -0.095 RESID 73 (Y): N 120.300 120.300 120.795 -0.495 RESID 73 (Y): HA 4.152 4.152 4.101 0.051 RESID 73 (Y): C 176.011 176.011 177.773 -1.762 RESID 73 (Y): CA 61.419 61.419 61.260 0.159 RESID 73 (Y): CB 37.911 37.911 38.368 -0.457 RESID 73 (Y): H 7.766 7.766 8.618 -0.852 RESID 74 (E): N 118.837 118.837 118.625 0.212 RESID 74 (E): HA 3.505 3.505 3.604 -0.099 RESID 74 (E): C 179.329 179.329 178.445 0.884 RESID 74 (E): CA 59.521 59.521 59.631 -0.110 RESID 74 (E): CB 28.934 28.934 29.641 -0.707 RESID 74 (E): H 8.403 8.403 8.379 0.024 RESID 75 (A): N 119.568 119.568 121.418 -1.850 RESID 75 (A): HA 4.102 4.102 4.051 0.051 RESID 75 (A): C 180.230 180.230 179.743 0.487 RESID 75 (A): CA 55.079 55.079 55.140 -0.061 RESID 75 (A): CB 17.973 17.973 18.165 -0.192 RESID 75 (A): H 8.164 8.164 7.954 0.210 RESID 76 (A): N 120.251 120.251 121.856 -1.605 RESID 76 (A): HA 4.019 4.019 4.491 -0.472 RESID 76 (A): C 180.922 180.922 179.419 1.503 RESID 76 (A): CA 55.079 55.079 54.315 0.764 RESID 76 (A): CB 17.210 17.210 18.464 -1.254 RESID 76 (A): H 7.789 7.789 7.963 -0.174 RESID 77 (F): N 119.554 119.554 120.336 -0.782 RESID 77 (F): HA 3.708 3.708 4.030 -0.322 RESID 77 (F): C 176.659 176.659 177.121 -0.462 RESID 77 (F): CA 62.432 62.432 61.602 0.830 RESID 77 (F): CB 38.440 38.440 39.127 -0.687 RESID 77 (F): H 8.973 8.973 8.525 0.448 RESID 78 (N): N 117.251 117.251 117.474 -0.223 RESID 78 (N): HA 4.269 4.269 4.337 -0.068 RESID 78 (N): C 177.890 177.890 177.740 0.150 RESID 78 (N): CA 56.710 56.710 56.483 0.228 RESID 78 (N): CB 38.200 38.200 37.825 0.375 RESID 78 (N): H 8.570 8.570 8.429 0.141 RESID 79 (N): N 116.886 116.886 119.025 -2.139 RESID 79 (N): HA 4.403 4.403 4.406 -0.003 RESID 79 (N): C 177.944 177.944 177.139 0.805 RESID 79 (N): CA 56.388 56.388 56.597 -0.209 RESID 79 (N): CB 38.474 38.474 38.565 -0.091 RESID 79 (N): H 8.024 8.024 8.385 -0.361 RESID 80 (A): N 122.968 122.968 123.464 -0.496 RESID 80 (A): HA 4.150 4.150 4.030 0.120 RESID 80 (A): C 179.021 179.021 178.945 0.076 RESID 80 (A): CA 55.167 55.167 55.005 0.161 RESID 80 (A): CB 19.622 19.622 18.349 1.273 RESID 80 (A): H 7.822 7.822 8.444 -0.622 RESID 81 (F): N 118.985 118.985 119.691 -0.706 RESID 81 (F): HA 3.524 3.524 3.913 -0.389 RESID 81 (F): C 176.967 176.967 176.981 -0.014 RESID 81 (F): CA 61.517 61.517 61.026 0.491 RESID 81 (F): CB 39.290 39.290 38.937 0.353 RESID 81 (F): H 9.153 9.153 8.041 1.112 RESID 82 (N): N 115.838 115.838 118.251 -2.413 RESID 82 (N): HA 4.117 4.117 3.939 0.178 RESID 82 (N): C 177.549 177.549 177.192 0.357 RESID 82 (N): CA 56.567 56.567 56.638 -0.071 RESID 82 (N): CB 38.339 38.339 38.721 -0.382 RESID 82 (N): H 8.107 8.107 8.644 -0.537 RESID 83 (A): N 121.943 121.943 123.590 -1.647 RESID 83 (A): HA 4.124 4.124 3.897 0.227 RESID 83 (A): C 181.340 181.340 179.411 1.929 RESID 83 (A): CA 55.554 55.554 55.224 0.330 RESID 83 (A): CB 18.162 18.162 18.603 -0.441 RESID 83 (A): H 7.657 7.657 8.195 -0.538 RESID 84 (V): N 120.288 120.288 119.536 0.752 RESID 84 (V): HA 3.581 3.581 3.625 -0.044 RESID 84 (V): C 178.747 178.747 177.869 0.878 RESID 84 (V): CA 66.871 66.871 67.228 -0.357 RESID 84 (V): CB 31.289 31.289 31.421 -0.132 RESID 84 (V): H 8.543 8.543 8.137 0.406 RESID 85 (R): N 120.392 120.392 119.413 0.979 RESID 85 (R): HA 3.524 3.524 3.859 -0.335 RESID 85 (R): C 178.340 178.340 178.176 0.164 RESID 85 (R): CA 60.834 60.834 59.568 1.266 RESID 85 (R): CB 29.877 29.877 29.234 0.643 RESID 85 (R): H 8.720 8.720 8.127 0.593 RESID 86 (N): N 115.109 115.109 118.547 -3.438 RESID 86 (N): HA 4.349 4.349 4.418 -0.069 RESID 86 (N): C 177.923 177.923 177.436 0.487 RESID 86 (N): CA 56.539 56.539 56.307 0.232 RESID 86 (N): CB 38.013 38.013 38.285 -0.272 RESID 86 (N): H 7.892 7.892 8.360 -0.468 RESID 87 (K): N 120.739 120.739 120.965 -0.226 RESID 87 (K): HA 4.061 4.061 3.864 0.197 RESID 87 (K): C 179.724 179.724 178.982 0.742 RESID 87 (K): CA 59.869 59.869 59.897 -0.028 RESID 87 (K): CB 31.714 31.714 32.407 -0.693 RESID 87 (K): H 7.687 7.687 7.872 -0.185 RESID 88 (Y): N 120.461 120.461 119.200 1.261 RESID 88 (Y): HA 3.998 3.998 4.057 -0.059 RESID 88 (Y): C 178.911 178.911 177.857 1.054 RESID 88 (Y): CA 62.794 62.794 61.995 0.798 RESID 88 (Y): CB 38.270 38.270 37.980 0.290 RESID 88 (Y): H 8.418 8.418 8.138 0.280 RESID 89 (V): N 120.906 120.906 118.363 2.543 RESID 89 (V): HA 3.460 3.460 3.469 -0.009 RESID 89 (V): C 178.153 178.153 178.186 -0.033 RESID 89 (V): CA 67.787 67.787 66.754 1.033 RESID 89 (V): CB 31.781 31.781 30.755 1.026 RESID 89 (V): H 8.651 8.651 8.310 0.341 RESID 90 (Q): N 117.370 117.370 118.517 -1.147 RESID 90 (Q): HA 3.946 3.946 4.003 -0.057 RESID 90 (Q): C 179.230 179.230 178.975 0.255 RESID 90 (Q): CA 59.095 59.095 59.047 0.048 RESID 90 (Q): CB 28.013 28.013 28.243 -0.230 RESID 90 (Q): H 7.920 7.920 8.512 -0.592 RESID 91 (R): N 119.216 119.216 120.464 -1.248 RESID 91 (R): HA 3.935 3.935 4.010 -0.075 RESID 91 (R): C 178.845 178.845 178.674 0.171 RESID 91 (R): CA 59.041 59.041 59.047 -0.006 RESID 91 (R): CB 30.174 30.174 29.791 0.383 RESID 91 (R): H 7.842 7.842 8.484 -0.642 RESID 92 (F): N 120.877 120.877 120.831 0.046 RESID 92 (F): HA 3.672 3.672 4.126 -0.454 RESID 92 (F): C 177.890 177.890 177.323 0.567 RESID 92 (F): CA 61.095 61.095 61.062 0.033 RESID 92 (F): CB 38.939 38.939 38.490 0.449 RESID 92 (F): H 8.154 8.154 8.429 -0.275 RESID 93 (Q): N 116.618 116.618 118.044 -1.426 RESID 93 (Q): HA 3.816 3.816 3.580 0.236 RESID 93 (Q): C 177.769 177.769 178.342 -0.573 RESID 93 (Q): CA 57.915 57.915 58.433 -0.518 RESID 93 (Q): CB 28.344 28.344 28.520 -0.176 RESID 93 (Q): H 8.371 8.371 8.475 -0.104 RESID 94 (A): N 119.167 119.167 119.074 0.093 RESID 94 (A): HA 4.081 4.081 4.098 -0.017 RESID 94 (A): C 179.065 179.065 178.674 0.391 RESID 94 (A): CA 53.947 53.947 54.275 -0.328 RESID 94 (A): CB 18.723 18.723 18.456 0.267 RESID 94 (A): H 7.665 7.665 7.861 -0.196 RESID 95 (T): N 109.028 109.028 111.415 -2.387 RESID 95 (T): HA 4.022 4.022 4.403 -0.381 RESID 95 (T): C 175.022 175.022 175.461 -0.439 RESID 95 (T): CA 63.130 63.130 63.247 -0.117 RESID 95 (T): CB 69.716 69.716 70.251 -0.534 RESID 95 (T): H 7.414 7.414 7.446 -0.032 RESID 96 (Y): N 120.700 120.700 120.771 -0.071 RESID 96 (Y): HA 4.173 4.173 4.487 -0.314 RESID 96 (Y): C 175.758 175.758 176.116 -0.358 RESID 96 (Y): CA 58.662 58.662 58.649 0.013 RESID 96 (Y): CB 38.425 38.425 37.403 1.022 RESID 96 (Y): H 7.593 7.593 7.980 -0.387 RESID 97 (N): N 118.895 118.895 120.280 -1.385 RESID 97 (N): HA 4.495 4.495 4.493 0.002 RESID 97 (N): C 174.879 174.879 176.440 -1.561 RESID 97 (N): CA 53.038 53.038 55.011 -1.973 RESID 97 (N): CB 38.883 38.883 38.200 0.683 RESID 97 (N): H 7.880 7.880 8.174 -0.294 RESID 98 (N): N 118.142 118.142 118.267 -0.125 RESID 98 (N): HA 4.517 4.517 4.395 0.122 RESID 98 (N): C 175.242 175.242 175.442 -0.200 RESID 98 (N): CA 53.241 53.241 55.370 -2.129 RESID 98 (N): CB 38.891 38.891 37.748 1.143 RESID 98 (N): H 8.049 8.049 8.184 -0.135 RESID 99 (A): N 123.158 123.158 119.593 3.565 RESID 99 (A): HA 4.221 4.221 4.544 -0.323 RESID 99 (A): C 178.318 178.318 177.125 1.193 RESID 99 (A): CA 53.033 53.033 51.898 1.135 RESID 99 (A): CB 19.190 19.190 19.993 -0.803 RESID 99 (A): H 8.074 8.074 7.788 0.286 RESID 100 (T): N 111.603 111.603 113.466 -1.863 RESID 100 (T): HA 4.185 4.185 4.348 -0.163 RESID 100 (T): C 175.165 175.165 174.046 1.119 RESID 100 (T): CA 62.241 62.241 62.022 0.220 RESID 100 (T): CB 69.704 69.704 69.691 0.013 RESID 100 (T): H 7.962 7.962 8.009 -0.047 RESID 101 (E): N 121.750 121.750 120.111 1.639 RESID 101 (E): HA 4.189 4.189 4.110 0.079 RESID 101 (E): C 176.802 176.802 175.275 1.527 RESID 101 (E): CA 56.896 56.896 57.583 -0.687 RESID 101 (E): CB 30.091 30.091 29.497 0.594 RESID 101 (E): H 8.222 8.222 8.345 -0.123 RESID 102 (Q): N 119.603 119.603 124.969 -5.366 RESID 102 (Q): HA 4.151 4.151 4.274 -0.123 RESID 102 (Q): C 176.318 176.318 176.350 -0.032 RESID 102 (Q): CA 56.038 56.038 56.067 -0.029 RESID 102 (Q): CB 29.479 29.479 29.553 -0.074 RESID 102 (Q): H 8.223 8.223 8.606 -0.383 RESID 103 (E): N 120.937 120.937 118.776 2.161 RESID 103 (E): HA 4.139 4.139 4.017 0.122 RESID 103 (E): C 177.252 177.252 176.484 0.768 RESID 103 (E): CA 57.052 57.052 57.597 -0.545 RESID 103 (E): CB 30.312 30.312 29.162 1.150 RESID 103 (E): H 8.300 8.300 8.688 -0.388 RESID 104 (G): N 108.984 108.984 107.620 1.364 RESID 104 (G): C 174.319 174.319 173.158 1.161 RESID 104 (G): CA 45.491 45.491 44.770 0.721 RESID 104 (G): H 8.362 8.362 8.402 -0.040 RESID 105 (K): N 119.978 119.978 121.671 -1.693 RESID 105 (K): HA 4.265 4.265 4.059 0.206 RESID 105 (K): C 176.714 176.714 177.245 -0.531 RESID 105 (K): CA 56.271 56.271 55.204 1.067 RESID 105 (K): CB 33.275 33.275 30.256 3.019 RESID 105 (K): H 7.994 7.994 7.337 0.657 RESID 106 (T): N 114.432 114.432 114.874 -0.442 RESID 106 (T): HA 4.205 4.205 4.083 0.122 RESID 106 (T): C 174.055 174.055 174.856 -0.801 RESID 106 (T): CA 61.841 61.841 64.058 -2.217 RESID 106 (T): CB 69.768 69.768 68.946 0.822 RESID 106 (T): H 8.030 8.030 7.713 0.317 RESID 107 (Y): N 122.272 122.272 116.818 5.454 RESID 107 (Y): HA 4.506 4.506 4.907 -0.401 RESID 107 (Y): C 175.340 175.340 174.124 1.216 RESID 107 (Y): CA 57.651 57.651 55.650 2.001 RESID 107 (Y): CB 39.115 39.115 37.228 1.887 RESID 107 (Y): H 8.157 8.157 7.073 1.084 RESID 108 (I): N 123.219 123.219 120.751 2.468 RESID 108 (I): HA 3.988 3.988 4.455 -0.467 RESID 108 (I): C 175.857 175.857 174.357 1.500 RESID 108 (I): CA 60.583 60.583 60.559 0.024 RESID 108 (I): CB 39.016 39.016 40.852 -1.835 RESID 108 (I): H 8.039 8.039 7.390 0.649 RESID 109 (Q): N 124.364 124.364 122.195 2.169 RESID 109 (Q): HA 4.105 4.105 4.536 -0.431 RESID 109 (Q): C 176.494 176.494 174.944 1.550 RESID 109 (Q): CA 56.295 56.295 54.981 1.314 RESID 109 (Q): CB 29.114 29.114 30.819 -1.705 RESID 109 (Q): H 8.351 8.351 8.085 0.266 RESID 110 (G): N 110.412 110.412 108.990 1.422 RESID 110 (G): C 173.945 173.945 174.744 -0.799 RESID 110 (G): CA 45.280 45.280 45.218 0.062 RESID 110 (G): H 8.393 8.393 8.765 -0.372 RESID 111 (E): N 119.844 119.844 117.292 2.552 RESID 111 (E): HA 4.364 4.364 4.018 0.346 RESID 111 (E): C 176.835 176.835 174.700 2.135 RESID 111 (E): CA 56.102 56.102 57.331 -1.229 RESID 111 (E): CB 31.042 31.042 29.790 1.252 RESID 111 (E): H 8.048 8.048 8.600 -0.552 RESID 112 (T): N 115.918 115.918 108.925 6.993 RESID 112 (T): HA 4.542 4.542 4.794 -0.252 RESID 112 (T): C 173.604 173.604 173.258 0.346 RESID 112 (T): CA 59.839 59.839 58.981 0.858 RESID 112 (T): CB 68.958 68.958 70.154 -1.196 RESID 112 (T): H 8.316 8.316 7.995 0.321 RESID 113 (P): HA 4.245 4.245 4.232 0.013 RESID 113 (P): C 178.355 178.355 178.300 0.055 RESID 113 (P): CA 64.445 64.445 65.173 -0.728 RESID 113 (P): CB 31.900 31.900 31.692 0.208 RESID 114 (E): N 117.729 117.729 117.915 -0.186 RESID 114 (E): HA 4.044 4.044 3.924 0.120 RESID 114 (E): C 178.505 178.505 178.710 -0.205 RESID 114 (E): CA 58.862 58.862 59.352 -0.490 RESID 114 (E): CB 29.464 29.464 28.520 0.944 RESID 114 (E): H 8.486 8.486 8.706 -0.220 RESID 115 (Q): N 120.000 120.000 118.929 1.071 RESID 115 (Q): HA 4.073 4.073 4.215 -0.142 RESID 115 (Q): C 177.747 177.747 178.034 -0.287 RESID 115 (Q): CA 57.373 57.373 59.067 -1.694 RESID 115 (Q): CB 28.959 28.959 28.494 0.466 RESID 115 (Q): H 7.950 7.950 7.440 0.510 RESID 116 (A): N 123.137 123.137 121.386 1.751 RESID 116 (A): HA 4.054 4.054 3.957 0.097 RESID 116 (A): C 179.219 179.219 179.327 -0.108 RESID 116 (A): CA 54.150 54.150 55.100 -0.950 RESID 116 (A): CB 18.688 18.688 18.110 0.578 RESID 116 (A): H 8.308 8.308 7.547 0.761 RESID 117 (N): N 115.870 115.870 116.915 -1.045 RESID 117 (N): HA 4.493 4.493 4.368 0.125 RESID 117 (N): C 176.252 176.252 177.948 -1.696 RESID 117 (N): CA 54.662 54.662 56.381 -1.719 RESID 117 (N): CB 38.772 38.772 38.533 0.239 RESID 117 (N): H 8.216 8.216 7.920 0.296 RESID 118 (A): N 121.741 121.741 121.671 0.070 RESID 118 (A): HA 4.086 4.086 4.244 -0.158 RESID 118 (A): C 179.153 179.153 179.576 -0.423 RESID 118 (A): CA 54.154 54.154 54.155 -0.001 RESID 118 (A): CB 18.741 18.741 18.369 0.372 RESID 118 (A): H 7.852 7.852 7.550 0.302 RESID 119 (R): N 117.528 117.528 120.525 -2.997 RESID 119 (R): HA 4.014 4.014 3.954 0.060 RESID 119 (R): C 177.593 177.593 178.551 -0.958 RESID 119 (R): CA 58.086 58.086 59.259 -1.173 RESID 119 (R): CB 30.387 30.387 30.044 0.343 RESID 119 (R): H 7.897 7.897 7.990 -0.093 RESID 120 (Y): N 119.079 119.079 120.525 -1.446 RESID 120 (Y): HA 4.347 4.347 4.225 0.122 RESID 120 (Y): C 176.549 176.549 176.210 0.339 RESID 120 (Y): CA 59.157 59.157 60.840 -1.683 RESID 120 (Y): CB 38.425 38.425 38.771 -0.346 RESID 120 (Y): H 7.861 7.861 7.827 0.034 RESID 121 (L): N 120.192 120.192 110.931 9.261 RESID 121 (L): HA 4.036 4.036 4.655 -0.619 RESID 121 (L): C 178.076 178.076 175.222 2.854 RESID 121 (L): CA 55.859 55.859 53.881 1.978 RESID 121 (L): CB 42.330 42.330 42.837 -0.507 RESID 121 (L): H 7.906 7.906 7.599 0.307 RESID 122 (K): N 119.592 119.592 123.367 -3.775 RESID 122 (K): HA 4.107 4.107 4.163 -0.057 RESID 122 (K): C 177.076 177.076 176.671 0.405 RESID 122 (K): CA 57.162 57.162 57.499 -0.337 RESID 122 (K): CB 32.829 32.829 32.695 0.134 RESID 122 (K): H 7.837 7.837 7.571 0.266 RESID 123 (R): N 120.579 120.579 126.420 -5.841 RESID 123 (R): HA 4.205 4.205 4.462 -0.257 RESID 123 (R): C 177.000 177.000 175.699 1.301 RESID 123 (R): CA 56.805 56.805 56.334 0.471 RESID 123 (R): CB 30.714 30.714 30.729 -0.015 RESID 123 (R): H 7.963 7.963 8.755 -0.792 RESID 124 (V): N 119.201 119.201 121.508 -2.307 RESID 124 (V): HA 3.972 3.972 4.265 -0.293 RESID 124 (V): C 177.109 177.109 175.473 1.636 RESID 124 (V): CA 62.807 62.807 61.459 1.348 RESID 124 (V): CB 32.573 32.573 31.107 1.466 RESID 124 (V): H 8.021 8.021 8.037 -0.016 RESID 125 (G): N 110.920 110.920 112.246 -1.326 RESID 125 (G): C 174.121 174.121 173.790 0.331 RESID 125 (G): CA 45.477 45.477 45.795 -0.318 RESID 125 (G): H 8.232 8.232 8.016 0.216 RESID 126 (A): N 122.742 122.742 125.861 -3.119 RESID 126 (A): HA 4.200 4.200 4.778 -0.578 RESID 126 (A): C 177.835 177.835 175.951 1.884 RESID 126 (A): CA 52.604 52.604 51.803 0.801 RESID 126 (A): CB 19.365 19.365 20.392 -1.027 RESID 126 (A): H 7.975 7.975 7.936 0.039 RESID 127 (A): N 121.841 121.841 121.552 0.289 RESID 127 (A): HA 4.167 4.167 4.685 -0.518 RESID 127 (A): C 177.747 177.747 176.813 0.934 RESID 127 (A): CA 52.630 52.630 51.572 1.058 RESID 127 (A): CB 19.223 19.223 20.051 -0.828 RESID 127 (A): H 8.167 8.167 8.290 -0.123 RESID 128 (N): N 116.418 116.418 116.547 -0.129 RESID 128 (N): HA 4.583 4.583 4.763 -0.180 RESID 128 (N): C 175.131 175.131 174.556 0.575 RESID 128 (N): CA 53.322 53.322 53.539 -0.217 RESID 128 (N): CB 38.847 38.847 40.163 -1.316 RESID 128 (N): H 8.215 8.215 8.530 -0.315 RESID 129 (N): N 118.026 118.026 114.943 3.083 RESID 129 (N): HA 4.567 4.567 4.465 0.102 RESID 129 (N): C 175.155 175.155 173.001 2.154 RESID 129 (N): CA 53.480 53.480 54.316 -0.836 RESID 129 (N): CB 38.787 38.787 38.579 0.208 RESID 129 (N): H 8.224 8.224 8.462 -0.238 RESID 130 (Q): N 119.026 119.026 119.873 -0.847 RESID 130 (Q): HA 4.185 4.185 4.530 -0.345 RESID 130 (Q): C 175.568 175.568 174.150 1.418 RESID 130 (Q): CA 56.182 56.182 55.248 0.934 RESID 130 (Q): CB 29.460 29.460 31.982 -2.522 RESID 130 (Q): H 8.218 8.218 8.500 -0.282 RESID 131 (N): N 119.416 119.416 121.337 -1.921 RESID 131 (N): HA 4.878 4.878 5.154 -0.276 RESID 131 (N): C 173.421 173.421 172.779 0.642 RESID 131 (N): CA 51.273 51.273 51.901 -0.628 RESID 131 (N): CB 38.907 38.907 41.099 -2.192 RESID 131 (N): H 8.350 8.350 8.510 -0.160 RESID 132 (P): HA 4.307 4.307 4.540 -0.233 RESID 132 (P): C 176.890 176.890 175.759 1.131 RESID 132 (P): CA 63.235 63.235 63.095 0.140 RESID 132 (P): CB 32.138 32.138 31.229 0.909 RESID 133 (A): N 122.558 122.558 128.298 -5.740 RESID 133 (A): HA 4.202 4.202 4.517 -0.315 RESID 133 (A): C 177.747 177.747 176.530 1.217 RESID 133 (A): CA 52.465 52.465 52.456 0.008 RESID 133 (A): CB 19.155 19.155 20.021 -0.866 RESID 133 (A): H 8.187 8.187 8.286 -0.099 RESID 134 (A): N 122.193 122.193 124.914 -2.721 RESID 134 (A): HA 4.163 4.163 4.297 -0.134 RESID 134 (A): C 177.953 177.953 177.252 0.701 RESID 134 (A): CA 52.725 52.725 52.805 -0.080 RESID 134 (A): CB 19.312 19.312 19.067 0.245 RESID 134 (A): H 8.038 8.038 8.365 -0.327 RESID 135 (E): N 118.884 118.884 122.444 -3.560 RESID 135 (E): HA 4.136 4.136 4.586 -0.450 RESID 135 (E): C 176.274 176.274 175.296 0.978 RESID 135 (E): CA 56.686 56.686 55.598 1.088 RESID 135 (E): CB 30.476 30.476 33.130 -2.654 RESID 135 (E): H 8.231 8.231 8.618 -0.387 RESID 136 (D): N 120.916 120.916 120.199 0.717 RESID 136 (D): HA 4.480 4.480 4.804 -0.324 RESID 136 (D): C 176.615 176.615 175.575 1.040 RESID 136 (D): CA 54.701 54.701 53.263 1.438 RESID 136 (D): CB 41.317 41.317 43.197 -1.880 RESID 136 (D): H 8.258 8.258 8.439 -0.181 RESID 137 (K): N 121.719 121.719 119.629 2.090 RESID 137 (K): HA 4.210 4.210 4.475 -0.265 RESID 137 (K): C 177.483 177.483 175.652 1.831 RESID 137 (K): CA 56.745 56.745 55.440 1.306 RESID 137 (K): CB 32.522 32.522 33.537 -1.015 RESID 137 (K): H 8.284 8.284 8.337 -0.053 RESID 138 (G): N 108.480 108.480 108.885 -0.405 RESID 138 (G): C 174.154 174.154 174.231 -0.077 RESID 138 (G): CA 45.663 45.663 45.409 0.254 RESID 138 (G): H 8.377 8.377 8.001 0.376 RESID 139 (A): N 122.732 122.732 126.161 -3.429 RESID 139 (A): HA 4.300 4.300 4.015 0.285 RESID 139 (A): C 178.164 178.164 177.625 0.539 RESID 139 (A): CA 52.793 52.793 52.943 -0.150 RESID 139 (A): CB 19.354 19.354 18.321 1.033 RESID 139 (A): H 8.006 8.006 8.270 -0.264 RESID 140 (T): N 112.414 112.414 115.021 -2.607 RESID 140 (T): HA 4.285 4.285 4.057 0.228 RESID 140 (T): C 174.670 174.670 174.380 0.290 RESID 140 (T): CA 61.672 61.672 65.070 -3.398 RESID 140 (T): CB 69.764 69.764 69.521 0.243 RESID 140 (T): H 8.091 8.091 8.158 -0.067 RESID 141 (T): N 118.127 118.127 113.345 4.782 RESID 141 (T): HA 4.538 4.538 4.742 -0.204 RESID 141 (T): C 172.989 172.989 173.362 -0.373 RESID 141 (T): CA 59.935 59.935 60.872 -0.937 RESID 141 (T): CB 69.680 69.680 69.308 0.372 RESID 141 (T): H 8.135 8.135 8.113 0.022 RESID 142 (P): HA 4.305 4.305 4.578 -0.273 RESID 142 (P): C 177.098 177.098 175.805 1.293 RESID 142 (P): CA 63.549 63.549 62.366 1.183 RESID 142 (P): CB 32.102 32.102 29.837 2.264 RESID 143 (A): N 123.195 123.195 125.241 -2.046 RESID 143 (A): HA 4.205 4.205 4.309 -0.103 RESID 143 (A): C 178.307 178.307 177.555 0.752 RESID 143 (A): CA 52.886 52.886 51.801 1.085 RESID 143 (A): CB 19.282 19.282 17.546 1.736 RESID 143 (A): H 8.327 8.327 7.697 0.630 RESID 144 (S): N 114.303 114.303 117.836 -3.533 RESID 144 (S): HA 4.324 4.324 4.352 -0.028 RESID 144 (S): C 175.231 175.231 175.093 0.138 RESID 144 (S): CA 58.478 58.478 58.218 0.260 RESID 144 (S): CB 63.893 63.893 63.800 0.093 RESID 144 (S): H 8.192 8.192 7.865 0.327 RESID 145 (K): N 122.586 122.586 122.853 -0.267 RESID 145 (K): HA 4.175 4.175 4.345 -0.170 RESID 145 (K): C 177.331 177.331 175.416 1.915 RESID 145 (K): CA 57.218 57.218 56.761 0.457 RESID 145 (K): CB 32.760 32.760 31.530 1.230 RESID 145 (K): H 8.343 8.343 8.548 -0.205 RESID 146 (E): N 120.369 120.369 122.461 -2.092 RESID 146 (E): HA 4.140 4.140 4.583 -0.443 RESID 146 (E): C 177.356 177.356 175.029 2.327 RESID 146 (E): CA 56.956 56.956 56.184 0.772 RESID 146 (E): CB 29.880 29.880 32.538 -2.658 RESID 146 (E): H 8.267 8.267 8.287 -0.020 RESID 147 (E): N 120.931 120.931 121.307 -0.376 RESID 147 (E): HA 4.119 4.119 4.964 -0.845 RESID 147 (E): C 177.176 177.176 175.450 1.726 RESID 147 (E): CA 57.401 57.401 55.491 1.910 RESID 147 (E): CB 30.145 30.145 31.630 -1.485 RESID 147 (E): H 8.237 8.237 8.493 -0.256 RESID 148 (A): N 123.637 123.637 124.815 -1.178 RESID 148 (A): HA 4.163 4.163 4.244 -0.081 RESID 148 (A): C 178.562 178.562 177.322 1.240 RESID 148 (A): CA 53.382 53.382 52.310 1.072 RESID 148 (A): CB 18.897 18.897 19.134 -0.237 RESID 148 (A): H 8.167 8.167 8.659 -0.492 RESID 149 (K): N 118.968 118.968 118.035 0.933 RESID 149 (K): HA 4.147 4.147 3.971 0.176 RESID 149 (K): C 177.645 177.645 174.623 3.022 RESID 149 (K): CA 57.162 57.162 57.028 0.134 RESID 149 (K): CB 32.812 32.812 30.603 2.209 RESID 149 (K): H 8.048 8.048 8.408 -0.360 RESID 150 (K): N 121.244 121.244 121.977 -0.733 RESID 150 (K): HA 4.147 4.147 4.464 -0.317 RESID 150 (K): C 177.582 177.582 174.981 2.601 RESID 150 (K): CA 57.401 57.401 55.910 1.491 RESID 150 (K): CB 32.994 32.994 34.391 -1.397 RESID 150 (K): H 8.131 8.131 8.093 0.038 RESID 151 (S): N 115.843 115.843 117.898 -2.055 RESID 151 (S): HA 4.311 4.311 4.801 -0.490 RESID 151 (S): C 175.417 175.417 172.738 2.679 RESID 151 (S): CA 59.247 59.247 57.380 1.867 RESID 151 (S): CB 63.593 63.593 65.117 -1.524 RESID 151 (S): H 8.229 8.229 8.388 -0.159 RESID 152 (E): N 122.338 122.338 123.496 -1.158 RESID 152 (E): HA 4.144 4.144 4.652 -0.508 RESID 152 (E): C 177.135 177.135 175.412 1.723 RESID 152 (E): CA 57.430 57.430 55.800 1.630 RESID 152 (E): CB 30.208 30.208 31.102 -0.894 RESID 152 (E): H 8.312 8.312 8.535 -0.223 RESID 153 (A): N 123.058 123.058 121.905 1.153 RESID 153 (A): HA 4.130 4.130 4.174 -0.044 RESID 153 (A): C 178.426 178.426 176.188 2.238 RESID 153 (A): CA 53.321 53.321 51.752 1.569 RESID 153 (A): CB 18.996 18.996 18.853 0.143 RESID 153 (A): H 8.092 8.092 8.209 -0.117 RESID 154 (A): N 121.307 121.307 122.134 -0.827 RESID 154 (A): HA 4.150 4.150 4.486 -0.336 RESID 154 (A): C 178.483 178.483 177.720 0.763 RESID 154 (A): CA 53.174 53.174 51.462 1.712 RESID 154 (A): CB 19.013 19.013 19.376 -0.363 RESID 154 (A): H 8.013 8.013 8.297 -0.284 RESID 155 (A): N 121.517 121.517 128.130 -6.613 RESID 155 (A): HA 4.150 4.150 4.134 0.016 RESID 155 (A): C 178.670 178.670 177.682 0.988 RESID 155 (A): CA 53.136 53.136 52.674 0.462 RESID 155 (A): CB 19.055 19.055 18.698 0.357 RESID 155 (A): H 7.986 7.986 8.773 -0.787 RESID 156 (K): N 118.967 118.967 121.781 -2.814 RESID 156 (K): HA 4.123 4.123 3.850 0.273 RESID 156 (K): C 177.120 177.120 175.583 1.537 RESID 156 (K): CA 57.118 57.118 56.855 0.263 RESID 156 (K): CB 32.901 32.901 31.537 1.364 RESID 156 (K): H 8.054 8.054 8.868 -0.814 RESID 157 (N): N 117.758 117.758 116.460 1.298 RESID 157 (N): HA 4.500 4.500 4.349 0.151 RESID 157 (N): C 175.326 175.326 174.996 0.330 RESID 157 (N): CA 54.458 54.458 53.732 0.726 RESID 157 (N): CB 38.994 38.994 38.039 0.955 RESID 157 (N): H 8.207 8.207 7.933 0.274 RESID 158 (A): N 123.238 123.238 123.651 -0.413 RESID 158 (A): HA 4.194 4.194 4.320 -0.126 RESID 158 (A): C 178.494 178.494 177.350 1.144 RESID 158 (A): CA 53.028 53.028 51.744 1.284 RESID 158 (A): CB 19.069 19.069 17.960 1.109 RESID 158 (A): H 8.066 8.066 7.851 0.215 RESID 159 (G): N 106.816 106.816 109.681 -2.865 RESID 159 (G): C 174.529 174.529 173.829 0.700 RESID 159 (G): CA 45.508 45.508 44.756 0.752 RESID 159 (G): H 8.262 8.262 8.166 0.096 RESID 160 (K): N 119.667 119.667 124.733 -5.066 RESID 160 (K): HA 4.204 4.204 4.200 0.004 RESID 160 (K): C 176.769 176.769 176.108 0.661 RESID 160 (K): CA 56.333 56.333 56.402 -0.069 RESID 160 (K): CB 33.206 33.206 32.128 1.078 RESID 160 (K): H 7.972 7.972 8.017 -0.045 RESID 161 (A): N 124.164 124.164 127.917 -3.753 RESID 161 (A): HA 4.204 4.204 4.817 -0.613 RESID 161 (A): C 177.692 177.692 176.299 1.393 RESID 161 (A): CA 52.607 52.607 51.717 0.890 RESID 161 (A): CB 19.264 19.264 20.004 -0.740 RESID 161 (A): H 8.220 8.220 8.429 -0.209 RESID 162 (A): N 122.558 122.558 120.191 2.367 RESID 162 (A): HA 4.196 4.196 5.301 -1.105 RESID 162 (A): C 178.479 178.479 177.347 1.132 RESID 162 (A): CA 52.814 52.814 51.915 0.899 RESID 162 (A): CB 19.324 19.324 20.254 -0.930 RESID 162 (A): H 8.145 8.145 9.909 -1.764 RESID 163 (G): N 107.088 107.088 107.127 -0.039 RESID 163 (G): C 174.176 174.176 173.077 1.099 RESID 163 (G): CA 45.398 45.398 45.230 0.168 RESID 163 (G): H 8.221 8.221 9.131 -0.910 RESID 164 (K): N 119.914 119.914 118.787 1.127 RESID 164 (K): HA 4.208 4.208 4.412 -0.204 RESID 164 (K): C 176.285 176.285 175.687 0.598 RESID 164 (K): CA 56.210 56.210 56.996 -0.786 RESID 164 (K): CB 33.330 33.330 30.870 2.460 RESID 164 (K): H 7.985 7.985 9.280 -1.295 RESID 165 (A): N 124.487 124.487 125.385 -0.898 RESID 165 (A): HA 4.207 4.207 5.242 -1.035 RESID 165 (A): C 177.450 177.450 175.841 1.609 RESID 165 (A): CA 52.085 52.085 51.439 0.646 RESID 165 (A): CB 19.379 19.379 21.021 -1.642 RESID 165 (A): H 8.195 8.195 8.378 -0.183 RESID 166 (L): N 122.587 122.587 123.782 -1.195 RESID 166 (L): HA 4.490 4.490 4.876 -0.386 RESID 166 (L): C 175.557 175.557 174.576 0.981 RESID 166 (L): CA 52.863 52.863 53.513 -0.650 RESID 166 (L): CB 41.637 41.637 44.708 -3.071 RESID 166 (L): H 8.171 8.171 8.881 -0.710 RESID 167 (P): HA 4.329 4.329 4.807 -0.478 RESID 167 (P): C 177.120 177.120 175.166 1.954 RESID 167 (P): CA 62.975 62.975 62.715 0.259 RESID 167 (P): CB 32.288 32.288 32.949 -0.661 RESID 168 (K): N 121.028 121.028 119.445 1.583 RESID 168 (K): HA 4.232 4.232 4.918 -0.686 RESID 168 (K): C 177.186 177.186 175.380 1.806 RESID 168 (K): CA 56.533 56.533 55.927 0.606 RESID 168 (K): CB 33.177 33.177 34.569 -1.392 RESID 168 (K): H 8.407 8.407 8.758 -0.351 RESID 169 (T): N 114.199 114.199 112.888 1.311 RESID 169 (T): HA 4.302 4.302 4.798 -0.496 RESID 169 (T): C 174.626 174.626 173.505 1.121 RESID 169 (T): CA 61.484 61.484 61.454 0.030 RESID 169 (T): CB 69.446 69.446 70.744 -1.298 RESID 169 (T): H 8.066 8.066 8.352 -0.286 RESID 170 (S): N 117.128 117.128 116.989 0.139 RESID 170 (S): HA 4.670 4.670 4.567 0.103 RESID 170 (S): C 174.275 174.275 175.014 -0.739 RESID 170 (S): CA 58.323 58.323 57.824 0.499 RESID 170 (S): CB 63.519 63.519 63.883 -0.363 RESID 170 (S): H 8.252 8.252 8.502 -0.250 RESID 171 (A): N 125.482 125.482 125.455 0.027 RESID 171 (A): HA 4.238 4.238 3.812 0.426 RESID 171 (A): C 177.683 177.683 176.987 0.696 RESID 171 (A): CA 52.580 52.580 51.908 0.672 RESID 171 (A): CB 19.397 19.397 18.535 0.862 RESID 171 (A): H 8.256 8.256 8.351 -0.095 RESID 172 (V): N 118.703 118.703 119.376 -0.673 RESID 172 (V): HA 3.906 3.906 3.870 0.035 RESID 172 (V): C 176.077 176.077 176.367 -0.290 RESID 172 (V): CA 62.194 62.194 63.576 -1.382 RESID 172 (V): CB 32.858 32.858 32.003 0.855 RESID 172 (V): H 7.944 7.944 7.532 0.412 RESID 173 (K): N 124.438 124.438 120.373 4.065 RESID 173 (K): C 176.175 176.175 176.224 -0.049 RESID 173 (K): CA 57.432 57.432 57.261 0.171 RESID 173 (K): CB 29.838 29.838 30.864 -1.026 RESID 173 (K): H 8.225 8.225 8.597 -0.372 N HA C CA CB H RESID 3 (D): 0.185 ----- 0.516 -0.428 0.317 0.176 RESID 4 (E): 0.284 -0.255 1.962 0.557 -0.739 -0.014 RESID 5 (A): 1.440 -0.167 3.006 1.065 -0.904 0.545 RESID 6 (T): -4.614 -0.182 1.449 -0.205 0.243 -0.312 RESID 7 (D): -1.791 -0.017 0.760 0.008 -0.438 -0.301 RESID 8 (A): -1.274 -0.103 1.337 -0.412 -0.562 -0.384 RESID 9 (A): 1.525 -0.404 2.256 1.065 -1.447 0.030 RESID 10 (R): -0.855 -0.375 0.972 2.136 0.464 -0.646 RESID 11 (N): -2.120 -0.002 -0.212 -0.376 1.117 -0.342 RESID 12 (N): -2.739 -0.164 0.782 -0.214 -1.171 -0.238 RESID 13 (D): 0.579 -0.403 2.465 0.590 -1.766 0.370 RESID 14 (G): 0.718 ----- 1.273 0.620 ----- -0.234 RESID 15 (A): -1.838 -0.222 -0.111 1.935 0.098 0.319 RESID 16 (Y): -6.833 0.212 -0.192 -2.441 1.084 -0.713 RESID 17 (Y): 0.620 -0.188 -0.859 -1.199 -0.030 -0.384 RESID 18 (L): 2.989 -0.216 -0.254 0.327 0.619 0.147 RESID 19 (Q): 4.577 0.133 1.409 -0.706 0.725 -0.208 RESID 20 (T): 4.726 -0.595 1.406 -0.713 0.046 0.220 RESID 21 (Q): 0.316 -0.337 1.408 1.021 0.119 -0.428 RESID 22 (F): -2.418 0.393 0.520 -2.732 0.459 0.101 RESID 23 (T): 0.900 0.260 1.362 -0.449 0.906 0.446 RESID 24 (N): -1.654 -0.013 1.155 0.940 0.251 -0.343 RESID 25 (A): -5.703 -0.554 0.319 1.662 -1.573 -0.446 RESID 26 (D): -3.929 -0.271 0.809 -0.826 -0.250 -0.574 RESID 27 (K): 1.938 -0.330 0.416 -0.309 -0.395 -0.677 RESID 28 (V): 0.223 -0.942 0.039 -1.088 -1.070 0.412 RESID 29 (N): 0.278 -0.102 1.111 -0.014 -0.339 -0.418 RESID 30 (E): -0.418 0.173 -0.374 -0.011 0.397 -0.526 RESID 31 (Y): 0.921 0.169 0.645 -0.093 0.476 -0.031 RESID 32 (L): 1.326 -0.225 1.858 0.657 0.062 0.149 RESID 33 (A): 0.605 -0.028 1.496 0.797 -0.656 -0.046 RESID 34 (Q): -2.265 0.003 0.168 -0.730 -0.415 0.195 RESID 35 (H): -2.675 0.005 -1.138 0.037 -1.812 -0.916 RESID 36 (D): 0.094 -0.339 -0.562 1.147 2.995 -0.654 RESID 37 (G): -2.400 ----- 1.461 0.865 ----- 0.090 RESID 38 (E): -0.110 0.023 0.806 0.305 0.274 0.419 RESID 39 (I): 0.883 -0.409 0.324 -1.186 -0.218 -0.051 RESID 40 (R): -2.687 0.122 0.578 1.335 0.034 0.023 RESID 41 (A): -1.006 -0.035 1.356 0.059 -0.499 -0.137 RESID 42 (E): -1.656 -0.273 1.788 0.788 -0.212 -0.528 RESID 43 (A): 2.928 -0.381 -0.260 1.354 -1.523 0.160 RESID 44 (A): -5.543 0.013 -0.758 -0.294 -0.521 0.196 RESID 45 (A): -3.606 -0.144 0.483 -1.153 0.224 -0.530 RESID 46 (D): 3.047 -0.185 -0.536 0.122 1.398 -0.082 RESID 47 (P): ----- -0.200 1.411 0.294 0.277 ----- RESID 48 (A): -0.615 -0.014 1.511 0.152 -0.261 0.092 RESID 49 (V): 1.741 -0.312 -0.541 -0.223 -0.630 -0.060 RESID 50 (V): 1.921 -0.229 2.691 0.728 2.055 -0.127 RESID 51 (A): -2.287 0.203 1.379 -0.137 0.137 -0.217 RESID 52 (A): 0.749 0.114 1.347 -0.169 -0.013 -0.403 RESID 53 (K): 2.802 0.011 -0.956 -0.821 -0.002 0.931 RESID 54 (A): -0.014 -0.005 1.506 0.521 -0.625 0.027 RESID 55 (A): -1.842 -0.171 0.126 1.026 -1.170 -0.443 RESID 56 (L): -2.022 -0.104 -0.033 -0.883 0.689 -0.770 RESID 57 (D): -0.300 -0.196 0.682 0.849 -0.327 0.491 RESID 58 (A): -1.714 -0.260 -0.016 -0.227 -1.602 -0.353 RESID 59 (V): -0.485 -0.016 -0.011 -0.093 0.959 -0.144 RESID 60 (E): 1.683 0.374 0.721 -0.413 0.193 0.675 RESID 61 (G): 4.485 ----- 0.783 1.128 ----- 0.499 RESID 62 (G): 0.963 ----- -0.170 0.271 ----- -0.094 RESID 63 (S): -0.338 0.164 0.347 1.577 0.221 0.191 RESID 64 (H): ----- 0.058 -1.578 -1.218 -0.964 ----- RESID 65 (N): -2.162 -0.136 -0.715 -0.954 -0.287 -0.220 RESID 66 (Y): -2.396 -0.765 -1.117 2.242 0.712 -0.163 RESID 67 (G): -1.991 ----- 1.680 0.524 ----- 0.411 RESID 68 (E): -0.024 0.077 0.411 -0.119 0.277 -0.138 RESID 69 (V): 0.080 -0.079 2.400 0.128 -0.075 -0.346 RESID 70 (K): 2.718 -0.119 -0.557 -0.048 0.043 0.574 RESID 71 (A): -0.137 0.064 1.488 0.089 -0.352 -0.486 RESID 72 (A): -2.086 0.039 1.980 -0.013 -0.218 -0.095 RESID 73 (Y): -0.495 0.051 -1.762 0.159 -0.457 -0.852 RESID 74 (E): 0.212 -0.099 0.884 -0.110 -0.707 0.024 RESID 75 (A): -1.850 0.051 0.487 -0.061 -0.192 0.210 RESID 76 (A): -1.605 -0.472 1.503 0.764 -1.254 -0.174 RESID 77 (F): -0.782 -0.322 -0.462 0.830 -0.687 0.448 RESID 78 (N): -0.223 -0.068 0.150 0.228 0.375 0.141 RESID 79 (N): -2.139 -0.003 0.805 -0.209 -0.091 -0.361 RESID 80 (A): -0.496 0.120 0.076 0.161 1.273 -0.622 RESID 81 (F): -0.706 -0.389 -0.014 0.491 0.353 1.112 RESID 82 (N): -2.413 0.178 0.357 -0.071 -0.382 -0.537 RESID 83 (A): -1.647 0.227 1.929 0.330 -0.441 -0.538 RESID 84 (V): 0.752 -0.044 0.878 -0.357 -0.132 0.406 RESID 85 (R): 0.979 -0.335 0.164 1.266 0.643 0.593 RESID 86 (N): -3.438 -0.069 0.487 0.232 -0.272 -0.468 RESID 87 (K): -0.226 0.197 0.742 -0.028 -0.693 -0.185 RESID 88 (Y): 1.261 -0.059 1.054 0.798 0.290 0.280 RESID 89 (V): 2.543 -0.009 -0.033 1.033 1.026 0.341 RESID 90 (Q): -1.147 -0.057 0.255 0.048 -0.230 -0.592 RESID 91 (R): -1.248 -0.075 0.171 -0.006 0.383 -0.642 RESID 92 (F): 0.046 -0.454 0.567 0.033 0.449 -0.275 RESID 93 (Q): -1.426 0.236 -0.573 -0.518 -0.176 -0.104 RESID 94 (A): 0.093 -0.017 0.391 -0.328 0.267 -0.196 RESID 95 (T): -2.387 -0.381 -0.439 -0.117 -0.534 -0.032 RESID 96 (Y): -0.071 -0.314 -0.358 0.013 1.022 -0.387 RESID 97 (N): -1.385 0.002 -1.561 -1.973 0.683 -0.294 RESID 98 (N): -0.125 0.122 -0.200 -2.129 1.143 -0.135 RESID 99 (A): 3.565 -0.323 1.193 1.135 -0.803 0.286 RESID 100 (T): -1.863 -0.163 1.119 0.220 0.013 -0.047 RESID 101 (E): 1.639 0.079 1.527 -0.687 0.594 -0.123 RESID 102 (Q): -5.366 -0.123 -0.032 -0.029 -0.074 -0.383 RESID 103 (E): 2.161 0.122 0.768 -0.545 1.150 -0.388 RESID 104 (G): 1.364 ----- 1.161 0.721 ----- -0.040 RESID 105 (K): -1.693 0.206 -0.531 1.067 3.019 0.657 RESID 106 (T): -0.442 0.122 -0.801 -2.217 0.822 0.317 RESID 107 (Y): 5.454 -0.401 1.216 2.001 1.887 1.084 RESID 108 (I): 2.468 -0.467 1.500 0.024 -1.835 0.649 RESID 109 (Q): 2.169 -0.431 1.550 1.314 -1.705 0.266 RESID 110 (G): 1.422 ----- -0.799 0.062 ----- -0.372 RESID 111 (E): 2.552 0.346 2.135 -1.229 1.252 -0.552 RESID 112 (T): 6.993 -0.252 0.346 0.858 -1.196 0.321 RESID 113 (P): ----- 0.013 0.055 -0.728 0.208 ----- RESID 114 (E): -0.186 0.120 -0.205 -0.490 0.944 -0.220 RESID 115 (Q): 1.071 -0.142 -0.287 -1.694 0.466 0.510 RESID 116 (A): 1.751 0.097 -0.108 -0.950 0.578 0.761 RESID 117 (N): -1.045 0.125 -1.696 -1.719 0.239 0.296 RESID 118 (A): 0.070 -0.158 -0.423 -0.001 0.372 0.302 RESID 119 (R): -2.997 0.060 -0.958 -1.173 0.343 -0.093 RESID 120 (Y): -1.446 0.122 0.339 -1.683 -0.346 0.034 RESID 121 (L): 9.261 -0.619 2.854 1.978 -0.507 0.307 RESID 122 (K): -3.775 -0.057 0.405 -0.337 0.134 0.266 RESID 123 (R): -5.841 -0.257 1.301 0.471 -0.015 -0.792 RESID 124 (V): -2.307 -0.293 1.636 1.348 1.466 -0.016 RESID 125 (G): -1.326 ----- 0.331 -0.318 ----- 0.216 RESID 126 (A): -3.119 -0.578 1.884 0.801 -1.027 0.039 RESID 127 (A): 0.289 -0.518 0.934 1.058 -0.828 -0.123 RESID 128 (N): -0.129 -0.180 0.575 -0.217 -1.316 -0.315 RESID 129 (N): 3.083 0.102 2.154 -0.836 0.208 -0.238 RESID 130 (Q): -0.847 -0.345 1.418 0.934 -2.522 -0.282 RESID 131 (N): -1.921 -0.276 0.642 -0.628 -2.192 -0.160 RESID 132 (P): ----- -0.233 1.131 0.140 0.909 ----- RESID 133 (A): -5.740 -0.315 1.217 0.008 -0.866 -0.099 RESID 134 (A): -2.721 -0.134 0.701 -0.080 0.245 -0.327 RESID 135 (E): -3.560 -0.450 0.978 1.088 -2.654 -0.387 RESID 136 (D): 0.717 -0.324 1.040 1.438 -1.880 -0.181 RESID 137 (K): 2.090 -0.265 1.831 1.306 -1.015 -0.053 RESID 138 (G): -0.405 ----- -0.077 0.254 ----- 0.376 RESID 139 (A): -3.429 0.285 0.539 -0.150 1.033 -0.264 RESID 140 (T): -2.607 0.228 0.290 -3.398 0.243 -0.067 RESID 141 (T): 4.782 -0.204 -0.373 -0.937 0.372 0.022 RESID 142 (P): ----- -0.273 1.293 1.183 2.264 ----- RESID 143 (A): -2.046 -0.103 0.752 1.085 1.736 0.630 RESID 144 (S): -3.533 -0.028 0.138 0.260 0.093 0.327 RESID 145 (K): -0.267 -0.170 1.915 0.457 1.230 -0.205 RESID 146 (E): -2.092 -0.443 2.327 0.772 -2.658 -0.020 RESID 147 (E): -0.376 -0.845 1.726 1.910 -1.485 -0.256 RESID 148 (A): -1.178 -0.081 1.240 1.072 -0.237 -0.492 RESID 149 (K): 0.933 0.176 3.022 0.134 2.209 -0.360 RESID 150 (K): -0.733 -0.317 2.601 1.491 -1.397 0.038 RESID 151 (S): -2.055 -0.490 2.679 1.867 -1.524 -0.159 RESID 152 (E): -1.158 -0.508 1.723 1.630 -0.894 -0.223 RESID 153 (A): 1.153 -0.044 2.238 1.569 0.143 -0.117 RESID 154 (A): -0.827 -0.336 0.763 1.712 -0.363 -0.284 RESID 155 (A): -6.613 0.016 0.988 0.462 0.357 -0.787 RESID 156 (K): -2.814 0.273 1.537 0.263 1.364 -0.814 RESID 157 (N): 1.298 0.151 0.330 0.726 0.955 0.274 RESID 158 (A): -0.413 -0.126 1.144 1.284 1.109 0.215 RESID 159 (G): -2.865 ----- 0.700 0.752 ----- 0.096 RESID 160 (K): -5.066 0.004 0.661 -0.069 1.078 -0.045 RESID 161 (A): -3.753 -0.613 1.393 0.890 -0.740 -0.209 RESID 162 (A): 2.367 -1.105 1.132 0.899 -0.930 -1.764 RESID 163 (G): -0.039 ----- 1.099 0.168 ----- -0.910 RESID 164 (K): 1.127 -0.204 0.598 -0.786 2.460 -1.295 RESID 165 (A): -0.898 -1.035 1.609 0.646 -1.642 -0.183 RESID 166 (L): -1.195 -0.386 0.981 -0.650 -3.071 -0.710 RESID 167 (P): ----- -0.478 1.954 0.259 -0.661 ----- RESID 168 (K): 1.583 -0.686 1.806 0.606 -1.392 -0.351 RESID 169 (T): 1.311 -0.496 1.121 0.030 -1.298 -0.286 RESID 170 (S): 0.139 0.103 -0.739 0.499 -0.363 -0.250 RESID 171 (A): 0.027 0.426 0.696 0.672 0.862 -0.095 RESID 172 (V): -0.673 0.035 -0.290 -1.382 0.855 0.412 RESID 173 (K): 4.065 ----- -0.049 0.171 -1.026 -0.372 DATA CS_STAT_INFO N RMS: 2.509 ppm Count: 165 Average Difference: 0.428 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 180 Average Difference: 0.128 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 172 Average Difference: -0.681 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 172 Average Difference: -0.157 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 161 Average Difference: 0.060 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 165 Average Difference: 0.098 +/- 0.425 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.888 -2.273 RESID 2 (A): CA 51.931 51.931 51.947 -0.016 RESID 2 (A): CB 19.336 19.336 20.480 -1.144 RESID 3 (D): N 119.221 119.221 117.716 1.505 RESID 3 (D): C 176.000 176.000 175.119 0.881 RESID 3 (D): CA 54.671 54.671 53.871 0.800 RESID 3 (D): CB 41.168 41.168 43.417 -2.249 RESID 3 (D): H 8.604 8.604 8.692 -0.088 RESID 4 (E): N 120.721 120.721 120.098 0.623 RESID 4 (E): HA 4.141 4.141 4.419 -0.278 RESID 4 (E): C 176.725 176.725 175.358 1.367 RESID 4 (E): CA 57.192 57.192 56.767 0.425 RESID 4 (E): CB 30.124 30.124 30.838 -0.714 RESID 4 (E): H 8.524 8.524 8.545 -0.021 RESID 5 (A): N 123.768 123.768 125.696 -1.928 RESID 5 (A): HA 4.244 4.244 4.361 -0.117 RESID 5 (A): C 178.450 178.450 177.135 1.315 RESID 5 (A): CA 52.881 52.881 53.244 -0.363 RESID 5 (A): CB 19.174 19.174 17.832 1.342 RESID 5 (A): H 8.381 8.381 8.272 0.109 RESID 6 (T): N 112.206 112.206 116.066 -3.860 RESID 6 (T): HA 4.186 4.186 4.490 -0.304 RESID 6 (T): C 174.868 174.868 172.791 2.077 RESID 6 (T): CA 62.343 62.343 61.907 0.436 RESID 6 (T): CB 69.818 69.818 70.766 -0.948 RESID 6 (T): H 7.993 7.993 8.080 -0.087 RESID 7 (D): N 121.490 121.490 120.470 1.020 RESID 7 (D): HA 4.480 4.480 4.827 -0.347 RESID 7 (D): C 176.571 176.571 175.228 1.343 RESID 7 (D): CA 54.839 54.839 53.978 0.861 RESID 7 (D): CB 41.138 41.138 42.495 -1.357 RESID 7 (D): H 8.213 8.213 8.485 -0.272 RESID 8 (A): N 123.333 123.333 123.674 -0.341 RESID 8 (A): HA 4.162 4.162 4.438 -0.276 RESID 8 (A): C 178.131 178.131 176.588 1.543 RESID 8 (A): CA 53.132 53.132 51.781 1.351 RESID 8 (A): CB 19.049 19.049 19.532 -0.483 RESID 8 (A): H 8.070 8.070 8.411 -0.341 RESID 9 (A): N 120.874 120.874 122.118 -1.244 RESID 9 (A): HA 4.155 4.155 4.081 0.074 RESID 9 (A): C 178.241 178.241 177.718 0.523 RESID 9 (A): CA 52.936 52.936 53.026 -0.090 RESID 9 (A): CB 18.970 18.970 17.159 1.811 RESID 9 (A): H 8.037 8.037 8.382 -0.345 RESID 10 (R): N 118.211 118.211 119.944 -1.733 RESID 10 (R): HA 4.175 4.175 4.292 -0.117 RESID 10 (R): C 176.395 176.395 176.565 -0.170 RESID 10 (R): CA 56.349 56.349 55.234 1.115 RESID 10 (R): CB 30.709 30.709 30.112 0.597 RESID 10 (R): H 7.934 7.934 8.148 -0.214 RESID 11 (N): N 118.115 118.115 118.162 -0.047 RESID 11 (N): HA 4.590 4.590 4.408 0.182 RESID 11 (N): C 175.253 175.253 174.470 0.783 RESID 11 (N): CA 53.648 53.648 53.327 0.321 RESID 11 (N): CB 38.964 38.964 38.003 0.961 RESID 11 (N): H 8.199 8.199 8.373 -0.174 RESID 12 (N): N 118.415 118.415 119.311 -0.896 RESID 12 (N): HA 4.585 4.585 4.622 -0.037 RESID 12 (N): C 175.165 175.165 175.014 0.151 RESID 12 (N): CA 53.604 53.604 53.423 0.181 RESID 12 (N): CB 38.813 38.813 39.361 -0.548 RESID 12 (N): H 8.303 8.303 8.190 0.113 RESID 13 (D): N 119.625 119.625 120.165 -0.540 RESID 13 (D): HA 4.481 4.481 4.521 -0.040 RESID 13 (D): C 177.044 177.044 176.450 0.594 RESID 13 (D): CA 54.761 54.761 53.949 0.812 RESID 13 (D): CB 41.221 41.221 41.578 -0.357 RESID 13 (D): H 8.192 8.192 8.502 -0.310 RESID 14 (G): N 108.182 108.182 103.389 4.793 RESID 14 (G): C 174.461 174.461 173.455 1.006 RESID 14 (G): CA 45.614 45.614 44.502 1.112 RESID 14 (G): H 8.268 8.268 8.212 0.056 RESID 15 (A): N 122.474 122.474 123.277 -0.803 RESID 15 (A): HA 4.128 4.128 4.042 0.086 RESID 15 (A): C 177.988 177.988 176.711 1.277 RESID 15 (A): CA 52.704 52.704 51.850 0.854 RESID 15 (A): CB 19.039 19.039 18.398 0.641 RESID 15 (A): H 7.961 7.961 8.407 -0.446 RESID 16 (Y): N 118.223 118.223 115.610 2.613 RESID 16 (Y): HA 4.315 4.315 3.920 0.395 RESID 16 (Y): C 176.132 176.132 176.015 0.117 RESID 16 (Y): CA 58.709 58.709 61.038 -2.329 RESID 16 (Y): CB 38.657 38.657 35.767 2.889 RESID 16 (Y): H 7.961 7.961 7.571 0.391 RESID 17 (Y): N 119.362 119.362 116.543 2.819 RESID 17 (Y): HA 4.322 4.322 4.603 -0.281 RESID 17 (Y): C 175.747 175.747 176.190 -0.443 RESID 17 (Y): CA 58.323 58.323 59.693 -1.370 RESID 17 (Y): CB 38.615 38.615 38.997 -0.382 RESID 17 (Y): H 7.750 7.750 7.966 -0.216 RESID 18 (L): N 121.587 121.587 116.093 5.494 RESID 18 (L): HA 4.121 4.121 4.531 -0.410 RESID 18 (L): C 177.395 177.395 177.439 -0.044 RESID 18 (L): CA 55.495 55.495 55.350 0.145 RESID 18 (L): CB 42.395 42.395 42.421 -0.026 RESID 18 (L): H 7.776 7.776 7.641 0.135 RESID 19 (Q): N 119.410 119.410 115.874 3.536 RESID 19 (Q): HA 4.178 4.178 4.444 -0.266 RESID 19 (Q): C 176.571 176.571 176.120 0.451 RESID 19 (Q): CA 56.686 56.686 57.429 -0.743 RESID 19 (Q): CB 29.259 29.259 28.108 1.151 RESID 19 (Q): H 8.078 8.078 7.947 0.131 RESID 20 (T): N 112.828 112.828 113.439 -0.611 RESID 20 (T): HA 4.152 4.152 4.482 -0.330 RESID 20 (T): C 174.703 174.703 173.500 1.203 RESID 20 (T): CA 62.225 62.225 62.939 -0.714 RESID 20 (T): CB 69.588 69.588 70.566 -0.978 RESID 20 (T): H 7.897 7.897 7.678 0.219 RESID 21 (Q): N 120.484 120.484 118.120 2.364 RESID 21 (Q): HA 4.145 4.145 4.460 -0.315 RESID 21 (Q): C 175.747 175.747 174.607 1.140 RESID 21 (Q): CA 56.269 56.269 55.731 0.538 RESID 21 (Q): CB 28.945 28.945 27.713 1.232 RESID 21 (Q): H 8.112 8.112 8.122 -0.010 RESID 22 (F): N 119.271 119.271 126.835 -7.564 RESID 22 (F): HA 4.661 4.661 4.369 0.292 RESID 22 (F): C 176.274 176.274 174.359 1.915 RESID 22 (F): CA 57.622 57.622 59.154 -1.532 RESID 22 (F): CB 39.955 39.955 38.046 1.909 RESID 22 (F): H 8.001 8.001 8.669 -0.668 RESID 23 (T): N 114.028 114.028 117.786 -3.758 RESID 23 (T): HA 4.184 4.184 4.361 -0.177 RESID 23 (T): C 174.659 174.659 173.209 1.450 RESID 23 (T): CA 62.125 62.125 61.245 0.880 RESID 23 (T): CB 69.587 69.587 69.295 0.292 RESID 23 (T): H 8.236 8.236 8.203 0.033 RESID 24 (N): N 119.156 119.156 116.949 2.207 RESID 24 (N): HA 4.595 4.595 4.749 -0.154 RESID 24 (N): C 175.769 175.769 175.218 0.551 RESID 24 (N): CA 53.826 53.826 51.645 2.181 RESID 24 (N): CB 38.564 38.564 40.125 -1.561 RESID 24 (N): H 8.284 8.284 7.611 0.673 RESID 25 (A): N 122.503 122.503 119.635 2.868 RESID 25 (A): HA 3.974 3.974 4.034 -0.060 RESID 25 (A): C 178.549 178.549 179.189 -0.640 RESID 25 (A): CA 54.516 54.516 54.998 -0.482 RESID 25 (A): CB 18.887 18.887 18.432 0.455 RESID 25 (A): H 8.131 8.131 8.673 -0.542 RESID 26 (D): N 116.807 116.807 117.549 -0.742 RESID 26 (D): HA 4.348 4.348 4.373 -0.025 RESID 26 (D): C 178.736 178.736 177.853 0.883 RESID 26 (D): CA 56.785 56.785 57.949 -1.164 RESID 26 (D): CB 40.350 40.350 41.130 -0.780 RESID 26 (D): H 8.246 8.246 8.406 -0.160 RESID 27 (K): N 119.106 119.106 118.409 0.697 RESID 27 (K): HA 4.065 4.065 3.931 0.134 RESID 27 (K): C 179.450 179.450 179.026 0.424 RESID 27 (K): CA 58.443 58.443 58.567 -0.124 RESID 27 (K): CB 32.115 32.115 31.544 0.571 RESID 27 (K): H 7.906 7.906 7.644 0.262 RESID 28 (V): N 120.261 120.261 120.693 -0.432 RESID 28 (V): HA 2.804 2.804 3.701 -0.897 RESID 28 (V): C 177.285 177.285 177.572 -0.287 RESID 28 (V): CA 65.637 65.637 66.615 -0.978 RESID 28 (V): CB 31.040 31.040 31.837 -0.797 RESID 28 (V): H 7.838 7.838 7.466 0.372 RESID 29 (N): N 117.992 117.992 117.876 0.116 RESID 29 (N): HA 4.314 4.314 4.321 -0.007 RESID 29 (N): C 178.845 178.845 177.369 1.476 RESID 29 (N): CA 56.448 56.448 56.777 -0.329 RESID 29 (N): CB 37.787 37.787 38.431 -0.644 RESID 29 (N): H 8.139 8.139 8.110 0.029 RESID 30 (E): N 121.014 121.014 119.229 1.785 RESID 30 (E): HA 4.055 4.055 4.007 0.048 RESID 30 (E): C 178.175 178.175 179.074 -0.899 RESID 30 (E): CA 59.604 59.604 59.074 0.530 RESID 30 (E): CB 29.761 29.761 29.113 0.648 RESID 30 (E): H 7.910 7.910 7.838 0.072 RESID 31 (Y): N 121.437 121.437 121.348 0.089 RESID 31 (Y): HA 4.245 4.245 4.121 0.124 RESID 31 (Y): C 178.867 178.867 177.624 1.243 RESID 31 (Y): CA 61.653 61.653 61.522 0.131 RESID 31 (Y): CB 38.812 38.812 38.350 0.462 RESID 31 (Y): H 7.610 7.610 7.662 -0.052 RESID 32 (L): N 118.315 118.315 118.561 -0.246 RESID 32 (L): HA 3.659 3.659 3.130 0.529 RESID 32 (L): C 180.153 180.153 179.123 1.030 RESID 32 (L): CA 57.725 57.725 57.424 0.301 RESID 32 (L): CB 41.548 41.548 41.293 0.255 RESID 32 (L): H 8.579 8.579 8.126 0.453 RESID 33 (A): N 121.314 121.314 120.581 0.733 RESID 33 (A): HA 4.114 4.114 3.918 0.196 RESID 33 (A): C 181.548 181.548 180.059 1.489 RESID 33 (A): CA 55.039 55.039 54.633 0.406 RESID 33 (A): CB 17.734 17.734 18.017 -0.283 RESID 33 (A): H 7.953 7.953 8.459 -0.506 RESID 34 (Q): N 117.231 117.231 118.292 -1.061 RESID 34 (Q): HA 3.901 3.901 3.949 -0.048 RESID 34 (Q): C 177.615 177.615 177.993 -0.378 RESID 34 (Q): CA 57.749 57.749 58.716 -0.967 RESID 34 (Q): CB 28.378 28.378 29.044 -0.666 RESID 34 (Q): H 8.070 8.070 7.902 0.168 RESID 35 (H): N 111.918 111.918 111.183 0.735 RESID 35 (H): HA 4.732 4.732 4.843 -0.111 RESID 35 (H): C 173.934 173.934 175.067 -1.133 RESID 35 (H): CA 55.347 55.347 53.400 1.947 RESID 35 (H): CB 28.086 28.086 29.318 -1.232 RESID 35 (H): H 7.256 7.256 7.698 -0.442 RESID 36 (D): N 121.473 121.473 122.576 -1.103 RESID 36 (D): HA 4.121 4.121 4.295 -0.174 RESID 36 (D): C 177.164 177.164 178.180 -1.016 RESID 36 (D): CA 59.222 59.222 58.296 0.926 RESID 36 (D): CB 43.886 43.886 40.882 3.004 RESID 36 (D): H 7.094 7.094 7.623 -0.529 RESID 37 (G): N 103.875 103.875 107.202 -3.327 RESID 37 (G): C 177.395 177.395 175.513 1.882 RESID 37 (G): CA 47.485 47.485 47.195 0.290 RESID 37 (G): H 8.736 8.736 8.721 0.015 RESID 38 (E): N 122.558 122.558 121.927 0.631 RESID 38 (E): HA 4.074 4.074 4.056 0.018 RESID 38 (E): C 179.417 179.417 178.744 0.673 RESID 38 (E): CA 59.354 59.354 58.793 0.561 RESID 38 (E): CB 29.799 29.799 29.496 0.303 RESID 38 (E): H 7.783 7.783 7.971 -0.188 RESID 39 (I): N 121.413 121.413 120.345 1.068 RESID 39 (I): HA 3.246 3.246 3.432 -0.186 RESID 39 (I): C 178.417 178.417 178.368 0.049 RESID 39 (I): CA 65.046 65.046 65.908 -0.862 RESID 39 (I): CB 37.715 37.715 37.879 -0.164 RESID 39 (I): H 8.047 8.047 8.223 -0.176 RESID 40 (R): N 117.064 117.064 118.410 -1.346 RESID 40 (R): HA 3.969 3.969 3.945 0.024 RESID 40 (R): C 179.021 179.021 178.850 0.171 RESID 40 (R): CA 60.849 60.849 59.651 1.198 RESID 40 (R): CB 29.979 29.979 29.942 0.037 RESID 40 (R): H 8.510 8.510 8.183 0.327 RESID 41 (A): N 120.884 120.884 122.820 -1.936 RESID 41 (A): HA 4.117 4.117 4.084 0.033 RESID 41 (A): C 180.823 180.823 179.505 1.318 RESID 41 (A): CA 55.068 55.068 55.234 -0.167 RESID 41 (A): CB 18.045 18.045 18.030 0.015 RESID 41 (A): H 7.915 7.915 8.455 -0.540 RESID 42 (E): N 118.623 118.623 119.145 -0.522 RESID 42 (E): HA 4.024 4.024 4.021 0.003 RESID 42 (E): C 180.285 180.285 177.813 2.472 RESID 42 (E): CA 59.843 59.843 59.060 0.783 RESID 42 (E): CB 29.767 29.767 29.481 0.286 RESID 42 (E): H 7.933 7.933 8.358 -0.425 RESID 43 (A): N 122.509 122.509 120.250 2.259 RESID 43 (A): HA 3.763 3.763 4.155 -0.392 RESID 43 (A): C 178.357 178.357 180.071 -1.714 RESID 43 (A): CA 55.406 55.406 54.822 0.584 RESID 43 (A): CB 17.269 17.269 19.141 -1.872 RESID 43 (A): H 8.434 8.434 8.106 0.328 RESID 44 (A): N 114.523 114.523 120.493 -5.970 RESID 44 (A): HA 4.188 4.188 4.170 0.018 RESID 44 (A): C 177.416 177.416 178.004 -0.588 RESID 44 (A): CA 53.799 53.799 54.353 -0.554 RESID 44 (A): CB 18.670 18.670 18.965 -0.295 RESID 44 (A): H 7.932 7.932 8.058 -0.126 RESID 45 (A): N 115.713 115.713 118.514 -2.801 RESID 45 (A): HA 4.235 4.235 4.476 -0.241 RESID 45 (A): C 177.641 177.641 176.947 0.694 RESID 45 (A): CA 51.118 51.118 51.340 -0.222 RESID 45 (A): CB 19.204 19.204 18.849 0.355 RESID 45 (A): H 7.090 7.090 7.534 -0.444 RESID 46 (D): N 123.519 123.519 121.552 1.967 RESID 46 (D): HA 4.644 4.644 4.781 -0.137 RESID 46 (D): C 175.984 175.984 175.958 0.026 RESID 46 (D): CA 52.811 52.811 52.437 0.374 RESID 46 (D): CB 43.436 43.436 42.188 1.248 RESID 46 (D): H 7.418 7.418 7.328 0.090 RESID 47 (P): HA 4.119 4.119 4.322 -0.203 RESID 47 (P): C 179.417 179.417 178.121 1.296 RESID 47 (P): CA 65.717 65.717 65.261 0.456 RESID 47 (P): CB 32.289 32.289 31.997 0.292 RESID 48 (A): N 119.935 119.935 120.502 -0.567 RESID 48 (A): HA 4.208 4.208 4.169 0.039 RESID 48 (A): C 181.410 181.410 179.843 1.567 RESID 48 (A): CA 55.188 55.188 55.112 0.076 RESID 48 (A): CB 18.165 18.165 18.291 -0.126 RESID 48 (A): H 8.562 8.562 8.520 0.042 RESID 49 (V): N 121.702 121.702 119.662 2.040 RESID 49 (V): HA 3.459 3.459 3.786 -0.327 RESID 49 (V): C 177.604 177.604 177.973 -0.369 RESID 49 (V): CA 66.655 66.655 67.065 -0.410 RESID 49 (V): CB 31.400 31.400 31.958 -0.558 RESID 49 (V): H 7.719 7.719 7.610 0.109 RESID 50 (V): N 120.070 120.070 118.117 1.953 RESID 50 (V): HA 3.598 3.598 3.651 -0.053 RESID 50 (V): C 180.131 180.131 177.631 2.500 RESID 50 (V): CA 66.686 66.686 66.724 -0.038 RESID 50 (V): CB 32.437 32.437 31.058 1.379 RESID 50 (V): H 8.386 8.386 8.379 0.007 RESID 51 (A): N 120.237 120.237 122.055 -1.818 RESID 51 (A): HA 4.183 4.183 3.965 0.218 RESID 51 (A): C 180.713 180.713 179.264 1.449 RESID 51 (A): CA 55.171 55.171 55.213 -0.042 RESID 51 (A): CB 18.139 18.139 18.098 0.041 RESID 51 (A): H 7.875 7.875 8.127 -0.252 RESID 52 (A): N 121.575 121.575 120.966 0.609 RESID 52 (A): HA 4.192 4.192 4.113 0.079 RESID 52 (A): C 181.021 181.021 179.613 1.408 RESID 52 (A): CA 54.992 54.992 55.114 -0.122 RESID 52 (A): CB 18.272 18.272 18.326 -0.054 RESID 52 (A): H 7.869 7.869 8.428 -0.559 RESID 53 (K): N 122.648 122.648 119.843 2.805 RESID 53 (K): HA 3.598 3.598 3.713 -0.115 RESID 53 (K): C 177.472 177.472 178.560 -1.088 RESID 53 (K): CA 57.958 57.958 58.547 -0.589 RESID 53 (K): CB 32.140 32.140 32.133 0.007 RESID 53 (K): H 9.412 9.412 8.331 1.081 RESID 54 (A): N 120.764 120.764 121.125 -0.361 RESID 54 (A): HA 4.112 4.112 4.033 0.079 RESID 54 (A): C 181.109 181.109 179.593 1.516 RESID 54 (A): CA 55.138 55.138 54.977 0.161 RESID 54 (A): CB 17.587 17.587 18.198 -0.611 RESID 54 (A): H 7.955 7.955 8.047 -0.092 RESID 55 (A): N 118.857 118.857 120.302 -1.445 RESID 55 (A): HA 4.028 4.028 4.086 -0.058 RESID 55 (A): C 179.977 179.977 180.218 -0.241 RESID 55 (A): CA 54.770 54.770 54.500 0.270 RESID 55 (A): CB 17.872 17.872 18.456 -0.584 RESID 55 (A): H 7.454 7.454 7.824 -0.370 RESID 56 (L): N 119.374 119.374 120.545 -1.171 RESID 56 (L): HA 3.925 3.925 3.971 -0.046 RESID 56 (L): C 178.560 178.560 179.046 -0.486 RESID 56 (L): CA 57.096 57.096 57.737 -0.641 RESID 56 (L): CB 42.435 42.435 41.786 0.649 RESID 56 (L): H 7.444 7.444 8.278 -0.834 RESID 57 (D): N 117.939 117.939 118.578 -0.639 RESID 57 (D): HA 4.269 4.269 4.396 -0.127 RESID 57 (D): C 177.197 177.197 176.598 0.599 RESID 57 (D): CA 56.512 56.512 56.242 0.270 RESID 57 (D): CB 40.248 40.248 40.955 -0.707 RESID 57 (D): H 8.571 8.571 8.274 0.297 RESID 58 (A): N 118.195 118.195 120.325 -2.130 RESID 58 (A): HA 4.289 4.289 4.437 -0.148 RESID 58 (A): C 177.791 177.791 177.492 0.299 RESID 58 (A): CA 52.388 52.388 53.078 -0.690 RESID 58 (A): CB 19.512 19.512 20.746 -1.234 RESID 58 (A): H 7.130 7.130 7.427 -0.297 RESID 59 (V): N 116.828 116.828 117.766 -0.938 RESID 59 (V): HA 4.257 4.257 4.315 -0.058 RESID 59 (V): C 175.121 175.121 175.103 0.018 RESID 59 (V): CA 61.509 61.509 61.860 -0.351 RESID 59 (V): CB 33.248 33.248 32.600 0.648 RESID 59 (V): H 7.439 7.439 7.788 -0.349 RESID 60 (E): N 123.427 123.427 122.442 0.985 RESID 60 (E): HA 4.213 4.213 4.157 0.056 RESID 60 (E): C 178.076 178.076 176.697 1.379 RESID 60 (E): CA 56.537 56.537 56.127 0.410 RESID 60 (E): CB 30.744 30.744 30.378 0.366 RESID 60 (E): H 8.357 8.357 7.525 0.832 RESID 61 (G): N 110.054 110.054 105.887 4.167 RESID 61 (G): C 175.055 175.055 174.215 0.840 RESID 61 (G): CA 46.225 46.225 45.291 0.934 RESID 61 (G): H 8.602 8.602 8.009 0.593 RESID 62 (G): N 108.000 108.000 105.782 2.218 RESID 62 (G): C 174.824 174.824 175.576 -0.752 RESID 62 (G): CA 45.087 45.087 44.776 0.312 RESID 62 (G): H 7.848 7.848 7.502 0.346 RESID 63 (S): N 114.523 114.523 118.804 -4.281 RESID 63 (S): HA 4.418 4.418 4.378 0.040 RESID 63 (S): C 176.780 176.780 174.523 2.257 RESID 63 (S): CA 58.663 58.663 59.469 -0.806 RESID 63 (S): CB 64.310 64.310 61.918 2.392 RESID 63 (S): H 7.806 7.806 7.670 0.136 RESID 64 (H): HA 4.446 4.446 4.063 0.383 RESID 64 (H): C 175.604 175.604 176.480 -0.876 RESID 64 (H): CA 58.333 58.333 60.132 -1.799 RESID 64 (H): CB 28.833 28.833 28.346 0.487 RESID 65 (N): N 114.784 114.784 119.276 -4.492 RESID 65 (N): HA 4.789 4.789 4.541 0.248 RESID 65 (N): C 175.329 175.329 176.707 -1.378 RESID 65 (N): CA 53.019 53.019 53.984 -0.966 RESID 65 (N): CB 38.141 38.141 38.420 -0.279 RESID 65 (N): H 8.389 8.389 8.437 -0.048 RESID 66 (Y): N 120.287 120.287 122.324 -2.037 RESID 66 (Y): HA 3.748 3.748 4.344 -0.596 RESID 66 (Y): C 176.527 176.527 177.709 -1.182 RESID 66 (Y): CA 62.672 62.672 60.654 2.018 RESID 66 (Y): CB 38.904 38.904 37.936 0.968 RESID 66 (Y): H 7.662 7.662 7.414 0.248 RESID 67 (G): N 103.685 103.685 103.956 -0.271 RESID 67 (G): C 177.252 177.252 176.085 1.167 RESID 67 (G): CA 47.363 47.363 46.661 0.702 RESID 67 (G): H 8.668 8.668 8.038 0.630 RESID 68 (E): N 121.489 121.489 122.536 -1.047 RESID 68 (E): HA 4.047 4.047 4.163 -0.116 RESID 68 (E): C 179.516 179.516 178.830 0.686 RESID 68 (E): CA 59.342 59.342 58.791 0.551 RESID 68 (E): CB 29.630 29.630 29.671 -0.041 RESID 68 (E): H 7.883 7.883 7.583 0.300 RESID 69 (V): N 119.841 119.841 121.055 -1.214 RESID 69 (V): HA 3.759 3.759 3.705 0.054 RESID 69 (V): C 179.768 179.768 177.327 2.441 RESID 69 (V): CA 65.695 65.695 66.044 -0.349 RESID 69 (V): CB 31.470 31.470 31.848 -0.378 RESID 69 (V): H 7.784 7.784 8.315 -0.531 RESID 70 (K): N 123.640 123.640 120.418 3.222 RESID 70 (K): HA 3.869 3.869 3.996 -0.127 RESID 70 (K): C 178.263 178.263 178.339 -0.076 RESID 70 (K): CA 60.013 60.013 59.062 0.951 RESID 70 (K): CB 32.220 32.220 31.505 0.715 RESID 70 (K): H 8.674 8.674 8.477 0.197 RESID 71 (A): N 120.115 120.115 120.779 -0.664 RESID 71 (A): HA 4.108 4.108 4.038 0.070 RESID 71 (A): C 181.044 181.044 179.537 1.507 RESID 71 (A): CA 55.051 55.051 55.062 -0.011 RESID 71 (A): CB 17.915 17.915 18.093 -0.178 RESID 71 (A): H 7.993 7.993 7.657 0.336 RESID 72 (A): N 120.161 120.161 121.661 -1.500 RESID 72 (A): HA 4.127 4.127 4.060 0.067 RESID 72 (A): C 181.120 181.120 179.250 1.870 RESID 72 (A): CA 54.873 54.873 54.980 -0.107 RESID 72 (A): CB 17.974 17.974 18.199 -0.225 RESID 72 (A): H 7.849 7.849 8.330 -0.481 RESID 73 (Y): N 120.300 120.300 120.553 -0.253 RESID 73 (Y): HA 4.152 4.152 4.095 0.057 RESID 73 (Y): C 176.011 176.011 177.630 -1.619 RESID 73 (Y): CA 61.419 61.419 61.681 -0.263 RESID 73 (Y): CB 37.911 37.911 38.562 -0.651 RESID 73 (Y): H 7.766 7.766 8.634 -0.868 RESID 74 (E): N 118.837 118.837 118.943 -0.106 RESID 74 (E): HA 3.505 3.505 3.795 -0.290 RESID 74 (E): C 179.329 179.329 178.832 0.497 RESID 74 (E): CA 59.521 59.521 59.237 0.284 RESID 74 (E): CB 28.934 28.934 28.960 -0.026 RESID 74 (E): H 8.403 8.403 8.649 -0.246 RESID 75 (A): N 119.568 119.568 122.427 -2.859 RESID 75 (A): HA 4.102 4.102 4.031 0.071 RESID 75 (A): C 180.230 180.230 179.633 0.597 RESID 75 (A): CA 55.079 55.079 55.017 0.062 RESID 75 (A): CB 17.973 17.973 18.010 -0.037 RESID 75 (A): H 8.164 8.164 8.185 -0.021 RESID 76 (A): N 120.251 120.251 121.277 -1.026 RESID 76 (A): HA 4.019 4.019 4.123 -0.104 RESID 76 (A): C 180.922 180.922 179.445 1.477 RESID 76 (A): CA 55.079 55.079 54.821 0.258 RESID 76 (A): CB 17.210 17.210 18.401 -1.190 RESID 76 (A): H 7.789 7.789 8.048 -0.259 RESID 77 (F): N 119.554 119.554 119.917 -0.363 RESID 77 (F): HA 3.708 3.708 4.182 -0.474 RESID 77 (F): C 176.659 176.659 176.825 -0.166 RESID 77 (F): CA 62.432 62.432 59.817 2.615 RESID 77 (F): CB 38.440 38.440 39.165 -0.725 RESID 77 (F): H 8.973 8.973 8.641 0.332 RESID 78 (N): N 117.251 117.251 117.897 -0.646 RESID 78 (N): HA 4.269 4.269 4.195 0.074 RESID 78 (N): C 177.890 177.890 177.159 0.731 RESID 78 (N): CA 56.710 56.710 56.215 0.495 RESID 78 (N): CB 38.200 38.200 38.060 0.140 RESID 78 (N): H 8.570 8.570 8.444 0.126 RESID 79 (N): N 116.886 116.886 119.486 -2.600 RESID 79 (N): HA 4.403 4.403 4.196 0.207 RESID 79 (N): C 177.944 177.944 176.981 0.963 RESID 79 (N): CA 56.388 56.388 56.329 0.059 RESID 79 (N): CB 38.474 38.474 38.412 0.062 RESID 79 (N): H 8.024 8.024 8.406 -0.382 RESID 80 (A): N 122.968 122.968 122.419 0.549 RESID 80 (A): HA 4.150 4.150 3.928 0.222 RESID 80 (A): C 179.021 179.021 179.430 -0.409 RESID 80 (A): CA 55.167 55.167 55.220 -0.053 RESID 80 (A): CB 19.622 19.622 18.520 1.102 RESID 80 (A): H 7.822 7.822 8.170 -0.348 RESID 81 (F): N 118.985 118.985 117.542 1.443 RESID 81 (F): HA 3.524 3.524 4.118 -0.594 RESID 81 (F): C 176.967 176.967 177.408 -0.441 RESID 81 (F): CA 61.517 61.517 59.877 1.640 RESID 81 (F): CB 39.290 39.290 38.146 1.144 RESID 81 (F): H 9.153 9.153 8.245 0.908 RESID 82 (N): N 115.838 115.838 118.859 -3.021 RESID 82 (N): HA 4.117 4.117 3.927 0.190 RESID 82 (N): C 177.549 177.549 177.067 0.482 RESID 82 (N): CA 56.567 56.567 56.283 0.284 RESID 82 (N): CB 38.339 38.339 38.356 -0.017 RESID 82 (N): H 8.107 8.107 7.489 0.618 RESID 83 (A): N 121.943 121.943 122.861 -0.918 RESID 83 (A): HA 4.124 4.124 3.932 0.192 RESID 83 (A): C 181.340 181.340 178.947 2.393 RESID 83 (A): CA 55.554 55.554 55.197 0.357 RESID 83 (A): CB 18.162 18.162 18.543 -0.381 RESID 83 (A): H 7.657 7.657 8.367 -0.710 RESID 84 (V): N 120.288 120.288 120.087 0.201 RESID 84 (V): HA 3.581 3.581 3.557 0.024 RESID 84 (V): C 178.747 178.747 177.751 0.996 RESID 84 (V): CA 66.871 66.871 66.819 0.052 RESID 84 (V): CB 31.289 31.289 30.678 0.611 RESID 84 (V): H 8.543 8.543 8.571 -0.028 RESID 85 (R): N 120.392 120.392 119.939 0.453 RESID 85 (R): HA 3.524 3.524 3.819 -0.295 RESID 85 (R): C 178.340 178.340 178.289 0.051 RESID 85 (R): CA 60.834 60.834 60.031 0.803 RESID 85 (R): CB 29.877 29.877 29.979 -0.102 RESID 85 (R): H 8.720 8.720 8.154 0.566 RESID 86 (N): N 115.109 115.109 117.756 -2.647 RESID 86 (N): HA 4.349 4.349 4.432 -0.083 RESID 86 (N): C 177.923 177.923 177.638 0.285 RESID 86 (N): CA 56.539 56.539 56.219 0.320 RESID 86 (N): CB 38.013 38.013 38.075 -0.062 RESID 86 (N): H 7.892 7.892 8.358 -0.466 RESID 87 (K): N 120.739 120.739 121.464 -0.725 RESID 87 (K): HA 4.061 4.061 4.018 0.043 RESID 87 (K): C 179.724 179.724 179.261 0.463 RESID 87 (K): CA 59.869 59.869 59.944 -0.075 RESID 87 (K): CB 31.714 31.714 32.614 -0.900 RESID 87 (K): H 7.687 7.687 8.172 -0.485 RESID 88 (Y): N 120.461 120.461 118.605 1.856 RESID 88 (Y): HA 3.998 3.998 4.306 -0.308 RESID 88 (Y): C 178.911 178.911 178.298 0.613 RESID 88 (Y): CA 62.794 62.794 60.059 2.735 RESID 88 (Y): CB 38.270 38.270 38.076 0.194 RESID 88 (Y): H 8.418 8.418 8.501 -0.083 RESID 89 (V): N 120.906 120.906 119.722 1.184 RESID 89 (V): HA 3.460 3.460 3.874 -0.414 RESID 89 (V): C 178.153 178.153 177.856 0.297 RESID 89 (V): CA 67.787 67.787 66.277 1.510 RESID 89 (V): CB 31.781 31.781 31.831 -0.050 RESID 89 (V): H 8.651 8.651 8.665 -0.014 RESID 90 (Q): N 117.370 117.370 119.224 -1.854 RESID 90 (Q): HA 3.946 3.946 3.986 -0.040 RESID 90 (Q): C 179.230 179.230 179.003 0.227 RESID 90 (Q): CA 59.095 59.095 59.908 -0.813 RESID 90 (Q): CB 28.013 28.013 28.487 -0.474 RESID 90 (Q): H 7.920 7.920 8.605 -0.685 RESID 91 (R): N 119.216 119.216 118.768 0.448 RESID 91 (R): HA 3.935 3.935 4.027 -0.092 RESID 91 (R): C 178.845 178.845 179.042 -0.197 RESID 91 (R): CA 59.041 59.041 59.645 -0.604 RESID 91 (R): CB 30.174 30.174 30.217 -0.043 RESID 91 (R): H 7.842 7.842 8.121 -0.279 RESID 92 (F): N 120.877 120.877 121.739 -0.862 RESID 92 (F): HA 3.672 3.672 4.207 -0.535 RESID 92 (F): C 177.890 177.890 177.056 0.834 RESID 92 (F): CA 61.095 61.095 60.689 0.406 RESID 92 (F): CB 38.939 38.939 38.809 0.130 RESID 92 (F): H 8.154 8.154 8.426 -0.272 RESID 93 (Q): N 116.618 116.618 118.640 -2.022 RESID 93 (Q): HA 3.816 3.816 3.535 0.281 RESID 93 (Q): C 177.769 177.769 177.895 -0.126 RESID 93 (Q): CA 57.915 57.915 57.987 -0.072 RESID 93 (Q): CB 28.344 28.344 28.732 -0.388 RESID 93 (Q): H 8.371 8.371 8.629 -0.258 RESID 94 (A): N 119.167 119.167 121.424 -2.257 RESID 94 (A): HA 4.081 4.081 3.970 0.111 RESID 94 (A): C 179.065 179.065 179.762 -0.697 RESID 94 (A): CA 53.947 53.947 55.319 -1.372 RESID 94 (A): CB 18.723 18.723 17.908 0.815 RESID 94 (A): H 7.665 7.665 8.495 -0.830 RESID 95 (T): N 109.028 109.028 115.041 -6.013 RESID 95 (T): HA 4.022 4.022 4.060 -0.038 RESID 95 (T): C 175.022 175.022 176.195 -1.173 RESID 95 (T): CA 63.130 63.130 64.561 -1.431 RESID 95 (T): CB 69.716 69.716 68.969 0.747 RESID 95 (T): H 7.414 7.414 7.696 -0.282 RESID 96 (Y): N 120.700 120.700 120.340 0.360 RESID 96 (Y): HA 4.173 4.173 4.297 -0.124 RESID 96 (Y): C 175.758 175.758 176.151 -0.393 RESID 96 (Y): CA 58.662 58.662 59.746 -1.084 RESID 96 (Y): CB 38.425 38.425 37.135 1.290 RESID 96 (Y): H 7.593 7.593 8.136 -0.543 RESID 97 (N): N 118.895 118.895 117.447 1.448 RESID 97 (N): HA 4.495 4.495 4.658 -0.163 RESID 97 (N): C 174.879 174.879 174.858 0.021 RESID 97 (N): CA 53.038 53.038 53.131 -0.093 RESID 97 (N): CB 38.883 38.883 39.396 -0.513 RESID 97 (N): H 7.880 7.880 7.880 0.000 RESID 98 (N): N 118.142 118.142 117.635 0.507 RESID 98 (N): HA 4.517 4.517 4.259 0.258 RESID 98 (N): C 175.242 175.242 175.063 0.179 RESID 98 (N): CA 53.241 53.241 54.351 -1.110 RESID 98 (N): CB 38.891 38.891 37.959 0.932 RESID 98 (N): H 8.049 8.049 7.728 0.321 RESID 99 (A): N 123.158 123.158 123.784 -0.626 RESID 99 (A): HA 4.221 4.221 3.966 0.255 RESID 99 (A): C 178.318 178.318 176.913 1.405 RESID 99 (A): CA 53.033 53.033 54.113 -1.080 RESID 99 (A): CB 19.190 19.190 18.405 0.785 RESID 99 (A): H 8.074 8.074 8.737 -0.663 RESID 100 (T): N 111.603 111.603 112.312 -0.709 RESID 100 (T): HA 4.185 4.185 4.115 0.070 RESID 100 (T): C 175.165 175.165 175.628 -0.463 RESID 100 (T): CA 62.241 62.241 62.739 -0.498 RESID 100 (T): CB 69.704 69.704 67.221 2.483 RESID 100 (T): H 7.962 7.962 7.933 0.029 RESID 101 (E): N 121.750 121.750 119.960 1.790 RESID 101 (E): HA 4.189 4.189 3.945 0.244 RESID 101 (E): C 176.802 176.802 175.830 0.972 RESID 101 (E): CA 56.896 56.896 58.281 -1.385 RESID 101 (E): CB 30.091 30.091 29.050 1.041 RESID 101 (E): H 8.222 8.222 8.435 -0.213 RESID 102 (Q): N 119.603 119.603 117.361 2.242 RESID 102 (Q): HA 4.151 4.151 4.305 -0.154 RESID 102 (Q): C 176.318 176.318 175.356 0.962 RESID 102 (Q): CA 56.038 56.038 55.826 0.212 RESID 102 (Q): CB 29.479 29.479 30.194 -0.715 RESID 102 (Q): H 8.223 8.223 7.223 1.000 RESID 103 (E): N 120.937 120.937 119.381 1.556 RESID 103 (E): HA 4.139 4.139 4.018 0.121 RESID 103 (E): C 177.252 177.252 175.870 1.382 RESID 103 (E): CA 57.052 57.052 56.766 0.286 RESID 103 (E): CB 30.312 30.312 28.494 1.818 RESID 103 (E): H 8.300 8.300 8.592 -0.292 RESID 104 (G): N 108.984 108.984 105.681 3.303 RESID 104 (G): C 174.319 174.319 174.894 -0.575 RESID 104 (G): CA 45.491 45.491 45.400 0.091 RESID 104 (G): H 8.362 8.362 8.615 -0.253 RESID 105 (K): N 119.978 119.978 120.216 -0.238 RESID 105 (K): HA 4.265 4.265 3.949 0.316 RESID 105 (K): C 176.714 176.714 177.086 -0.372 RESID 105 (K): CA 56.271 56.271 56.820 -0.549 RESID 105 (K): CB 33.275 33.275 32.455 0.820 RESID 105 (K): H 7.994 7.994 7.578 0.416 RESID 106 (T): N 114.432 114.432 110.152 4.280 RESID 106 (T): HA 4.205 4.205 4.347 -0.142 RESID 106 (T): C 174.055 174.055 173.479 0.576 RESID 106 (T): CA 61.841 61.841 62.733 -0.891 RESID 106 (T): CB 69.768 69.768 69.796 -0.028 RESID 106 (T): H 8.030 8.030 8.025 0.005 RESID 107 (Y): N 122.272 122.272 117.058 5.214 RESID 107 (Y): HA 4.506 4.506 4.843 -0.337 RESID 107 (Y): C 175.340 175.340 173.796 1.544 RESID 107 (Y): CA 57.651 57.651 55.685 1.966 RESID 107 (Y): CB 39.115 39.115 38.310 0.805 RESID 107 (Y): H 8.157 8.157 7.519 0.638 RESID 108 (I): N 123.219 123.219 119.909 3.310 RESID 108 (I): HA 3.988 3.988 4.320 -0.332 RESID 108 (I): C 175.857 175.857 175.605 0.252 RESID 108 (I): CA 60.583 60.583 59.207 1.376 RESID 108 (I): CB 39.016 39.016 40.605 -1.589 RESID 108 (I): H 8.039 8.039 7.116 0.923 RESID 109 (Q): N 124.364 124.364 122.866 1.498 RESID 109 (Q): HA 4.105 4.105 4.134 -0.029 RESID 109 (Q): C 176.494 176.494 176.399 0.095 RESID 109 (Q): CA 56.295 56.295 56.908 -0.614 RESID 109 (Q): CB 29.114 29.114 29.753 -0.639 RESID 109 (Q): H 8.351 8.351 8.525 -0.174 RESID 110 (G): N 110.412 110.412 108.410 2.002 RESID 110 (G): C 173.945 173.945 173.165 0.780 RESID 110 (G): CA 45.280 45.280 45.339 -0.059 RESID 110 (G): H 8.393 8.393 8.457 -0.064 RESID 111 (E): N 119.844 119.844 119.948 -0.104 RESID 111 (E): HA 4.364 4.364 5.038 -0.674 RESID 111 (E): C 176.835 176.835 175.524 1.311 RESID 111 (E): CA 56.102 56.102 55.103 0.999 RESID 111 (E): CB 31.042 31.042 33.267 -2.225 RESID 111 (E): H 8.048 8.048 8.162 -0.114 RESID 112 (T): N 115.918 115.918 111.740 4.178 RESID 112 (T): HA 4.542 4.542 4.877 -0.335 RESID 112 (T): C 173.604 173.604 173.767 -0.163 RESID 112 (T): CA 59.839 59.839 58.164 1.675 RESID 112 (T): CB 68.958 68.958 69.381 -0.423 RESID 112 (T): H 8.316 8.316 8.110 0.206 RESID 113 (P): HA 4.245 4.245 4.312 -0.067 RESID 113 (P): C 178.355 178.355 177.848 0.507 RESID 113 (P): CA 64.445 64.445 65.090 -0.645 RESID 113 (P): CB 31.900 31.900 31.962 -0.062 RESID 114 (E): N 117.729 117.729 117.734 -0.005 RESID 114 (E): HA 4.044 4.044 3.951 0.093 RESID 114 (E): C 178.505 178.505 178.241 0.264 RESID 114 (E): CA 58.862 58.862 58.497 0.365 RESID 114 (E): CB 29.464 29.464 27.624 1.840 RESID 114 (E): H 8.486 8.486 8.755 -0.269 RESID 115 (Q): N 120.000 120.000 120.042 -0.042 RESID 115 (Q): HA 4.073 4.073 4.018 0.055 RESID 115 (Q): C 177.747 177.747 178.069 -0.322 RESID 115 (Q): CA 57.373 57.373 58.761 -1.388 RESID 115 (Q): CB 28.959 28.959 28.381 0.578 RESID 115 (Q): H 7.950 7.950 7.494 0.456 RESID 116 (A): N 123.137 123.137 121.110 2.027 RESID 116 (A): HA 4.054 4.054 3.971 0.083 RESID 116 (A): C 179.219 179.219 179.172 0.047 RESID 116 (A): CA 54.150 54.150 55.220 -1.070 RESID 116 (A): CB 18.688 18.688 18.046 0.642 RESID 116 (A): H 8.308 8.308 7.679 0.629 RESID 117 (N): N 115.870 115.870 117.417 -1.547 RESID 117 (N): HA 4.493 4.493 4.463 0.030 RESID 117 (N): C 176.252 176.252 177.881 -1.629 RESID 117 (N): CA 54.662 54.662 56.090 -1.429 RESID 117 (N): CB 38.772 38.772 38.499 0.273 RESID 117 (N): H 8.216 8.216 7.663 0.553 RESID 118 (A): N 121.741 121.741 122.556 -0.815 RESID 118 (A): HA 4.086 4.086 4.172 -0.086 RESID 118 (A): C 179.153 179.153 179.732 -0.579 RESID 118 (A): CA 54.154 54.154 54.132 0.022 RESID 118 (A): CB 18.741 18.741 18.648 0.093 RESID 118 (A): H 7.852 7.852 8.016 -0.164 RESID 119 (R): N 117.528 117.528 117.202 0.326 RESID 119 (R): HA 4.014 4.014 4.091 -0.077 RESID 119 (R): C 177.593 177.593 177.242 0.351 RESID 119 (R): CA 58.086 58.086 57.648 0.438 RESID 119 (R): CB 30.387 30.387 29.631 0.755 RESID 119 (R): H 7.897 7.897 8.232 -0.335 RESID 120 (Y): N 119.079 119.079 118.827 0.252 RESID 120 (Y): HA 4.347 4.347 4.278 0.069 RESID 120 (Y): C 176.549 176.549 175.877 0.672 RESID 120 (Y): CA 59.157 59.157 59.856 -0.699 RESID 120 (Y): CB 38.425 38.425 38.814 -0.389 RESID 120 (Y): H 7.861 7.861 7.529 0.332 RESID 121 (L): N 120.192 120.192 119.909 0.283 RESID 121 (L): HA 4.036 4.036 4.143 -0.107 RESID 121 (L): C 178.076 178.076 176.795 1.281 RESID 121 (L): CA 55.859 55.859 56.081 -0.222 RESID 121 (L): CB 42.330 42.330 40.247 2.083 RESID 121 (L): H 7.906 7.906 7.769 0.137 RESID 122 (K): N 119.592 119.592 121.599 -2.007 RESID 122 (K): HA 4.107 4.107 4.334 -0.227 RESID 122 (K): C 177.076 177.076 176.448 0.628 RESID 122 (K): CA 57.162 57.162 55.758 1.404 RESID 122 (K): CB 32.829 32.829 33.642 -0.813 RESID 122 (K): H 7.837 7.837 7.997 -0.160 RESID 123 (R): N 120.579 120.579 121.488 -0.909 RESID 123 (R): HA 4.205 4.205 4.275 -0.070 RESID 123 (R): C 177.000 177.000 176.246 0.754 RESID 123 (R): CA 56.805 56.805 56.148 0.657 RESID 123 (R): CB 30.714 30.714 30.629 0.085 RESID 123 (R): H 7.963 7.963 8.130 -0.167 RESID 124 (V): N 119.201 119.201 121.507 -2.306 RESID 124 (V): HA 3.972 3.972 4.183 -0.211 RESID 124 (V): C 177.109 177.109 175.884 1.225 RESID 124 (V): CA 62.807 62.807 62.143 0.664 RESID 124 (V): CB 32.573 32.573 32.849 -0.275 RESID 124 (V): H 8.021 8.021 8.385 -0.364 RESID 125 (G): N 110.920 110.920 108.771 2.149 RESID 125 (G): C 174.121 174.121 173.053 1.068 RESID 125 (G): CA 45.477 45.477 44.657 0.820 RESID 125 (G): H 8.232 8.232 7.765 0.467 RESID 126 (A): N 122.742 122.742 122.353 0.389 RESID 126 (A): HA 4.200 4.200 4.623 -0.423 RESID 126 (A): C 177.835 177.835 176.994 0.841 RESID 126 (A): CA 52.604 52.604 52.090 0.514 RESID 126 (A): CB 19.365 19.365 19.542 -0.177 RESID 126 (A): H 7.975 7.975 8.174 -0.199 RESID 127 (A): N 121.841 121.841 126.809 -4.968 RESID 127 (A): HA 4.167 4.167 4.455 -0.288 RESID 127 (A): C 177.747 177.747 176.733 1.014 RESID 127 (A): CA 52.630 52.630 51.943 0.687 RESID 127 (A): CB 19.223 19.223 17.588 1.635 RESID 127 (A): H 8.167 8.167 8.626 -0.459 RESID 128 (N): N 116.418 116.418 119.917 -3.499 RESID 128 (N): HA 4.583 4.583 4.798 -0.215 RESID 128 (N): C 175.131 175.131 172.751 2.380 RESID 128 (N): CA 53.322 53.322 53.480 -0.158 RESID 128 (N): CB 38.847 38.847 41.419 -2.572 RESID 128 (N): H 8.215 8.215 8.407 -0.192 RESID 129 (N): N 118.026 118.026 121.680 -3.654 RESID 129 (N): HA 4.567 4.567 4.893 -0.326 RESID 129 (N): C 175.155 175.155 173.306 1.849 RESID 129 (N): CA 53.480 53.480 53.948 -0.468 RESID 129 (N): CB 38.787 38.787 39.484 -0.697 RESID 129 (N): H 8.224 8.224 8.682 -0.458 RESID 130 (Q): N 119.026 119.026 121.427 -2.401 RESID 130 (Q): HA 4.185 4.185 4.670 -0.485 RESID 130 (Q): C 175.568 175.568 174.028 1.540 RESID 130 (Q): CA 56.182 56.182 56.002 0.180 RESID 130 (Q): CB 29.460 29.460 31.794 -2.334 RESID 130 (Q): H 8.218 8.218 8.701 -0.483 RESID 131 (N): N 119.416 119.416 119.340 0.076 RESID 131 (N): HA 4.878 4.878 5.178 -0.300 RESID 131 (N): C 173.421 173.421 172.832 0.589 RESID 131 (N): CA 51.273 51.273 52.269 -0.996 RESID 131 (N): CB 38.907 38.907 39.520 -0.613 RESID 131 (N): H 8.350 8.350 8.426 -0.076 RESID 132 (P): HA 4.307 4.307 5.004 -0.697 RESID 132 (P): C 176.890 176.890 175.205 1.685 RESID 132 (P): CA 63.235 63.235 62.606 0.629 RESID 132 (P): CB 32.138 32.138 32.614 -0.476 RESID 133 (A): N 122.558 122.558 121.816 0.742 RESID 133 (A): HA 4.202 4.202 4.865 -0.663 RESID 133 (A): C 177.747 177.747 176.391 1.356 RESID 133 (A): CA 52.465 52.465 52.062 0.403 RESID 133 (A): CB 19.155 19.155 19.493 -0.338 RESID 133 (A): H 8.187 8.187 8.683 -0.496 RESID 134 (A): N 122.193 122.193 125.340 -3.147 RESID 134 (A): HA 4.163 4.163 5.106 -0.943 RESID 134 (A): C 177.953 177.953 176.495 1.458 RESID 134 (A): CA 52.725 52.725 52.015 0.710 RESID 134 (A): CB 19.312 19.312 20.189 -0.878 RESID 134 (A): H 8.038 8.038 8.525 -0.487 RESID 135 (E): N 118.884 118.884 121.525 -2.641 RESID 135 (E): HA 4.136 4.136 4.769 -0.633 RESID 135 (E): C 176.274 176.274 173.935 2.339 RESID 135 (E): CA 56.686 56.686 56.293 0.393 RESID 135 (E): CB 30.476 30.476 32.034 -1.558 RESID 135 (E): H 8.231 8.231 8.601 -0.370 RESID 136 (D): N 120.916 120.916 125.168 -4.252 RESID 136 (D): HA 4.480 4.480 4.762 -0.282 RESID 136 (D): C 176.615 176.615 176.124 0.491 RESID 136 (D): CA 54.701 54.701 53.745 0.956 RESID 136 (D): CB 41.317 41.317 41.284 0.033 RESID 136 (D): H 8.258 8.258 8.431 -0.173 RESID 137 (K): N 121.719 121.719 124.125 -2.406 RESID 137 (K): HA 4.210 4.210 3.976 0.234 RESID 137 (K): C 177.483 177.483 176.686 0.797 RESID 137 (K): CA 56.745 56.745 57.251 -0.506 RESID 137 (K): CB 32.522 32.522 32.029 0.493 RESID 137 (K): H 8.284 8.284 8.742 -0.458 RESID 138 (G): N 108.480 108.480 105.907 2.573 RESID 138 (G): C 174.154 174.154 174.319 -0.165 RESID 138 (G): CA 45.663 45.663 45.127 0.536 RESID 138 (G): H 8.377 8.377 8.117 0.260 RESID 139 (A): N 122.732 122.732 122.263 0.469 RESID 139 (A): HA 4.300 4.300 4.465 -0.165 RESID 139 (A): C 178.164 178.164 177.104 1.060 RESID 139 (A): CA 52.793 52.793 52.303 0.490 RESID 139 (A): CB 19.354 19.354 19.789 -0.435 RESID 139 (A): H 8.006 8.006 7.908 0.098 RESID 140 (T): N 112.414 112.414 117.947 -5.533 RESID 140 (T): HA 4.285 4.285 4.254 0.031 RESID 140 (T): C 174.670 174.670 174.540 0.130 RESID 140 (T): CA 61.672 61.672 62.238 -0.566 RESID 140 (T): CB 69.764 69.764 67.840 1.924 RESID 140 (T): H 8.091 8.091 8.301 -0.210 RESID 141 (T): N 118.127 118.127 120.994 -2.867 RESID 141 (T): HA 4.538 4.538 4.165 0.373 RESID 141 (T): C 172.989 172.989 173.781 -0.792 RESID 141 (T): CA 59.935 59.935 61.928 -1.993 RESID 141 (T): CB 69.680 69.680 68.438 1.242 RESID 141 (T): H 8.135 8.135 8.076 0.059 RESID 142 (P): HA 4.305 4.305 4.341 -0.036 RESID 142 (P): C 177.098 177.098 176.579 0.519 RESID 142 (P): CA 63.549 63.549 63.413 0.136 RESID 142 (P): CB 32.102 32.102 31.853 0.249 RESID 143 (A): N 123.195 123.195 122.236 0.959 RESID 143 (A): HA 4.205 4.205 4.149 0.056 RESID 143 (A): C 178.307 178.307 177.089 1.218 RESID 143 (A): CA 52.886 52.886 52.285 0.601 RESID 143 (A): CB 19.282 19.282 17.162 2.120 RESID 143 (A): H 8.327 8.327 8.102 0.225 RESID 144 (S): N 114.303 114.303 114.727 -0.424 RESID 144 (S): HA 4.324 4.324 4.190 0.134 RESID 144 (S): C 175.231 175.231 175.346 -0.115 RESID 144 (S): CA 58.478 58.478 58.846 -0.368 RESID 144 (S): CB 63.893 63.893 63.416 0.477 RESID 144 (S): H 8.192 8.192 8.085 0.107 RESID 145 (K): N 122.586 122.586 126.443 -3.857 RESID 145 (K): HA 4.175 4.175 4.338 -0.163 RESID 145 (K): C 177.331 177.331 177.088 0.243 RESID 145 (K): CA 57.218 57.218 56.441 0.777 RESID 145 (K): CB 32.760 32.760 31.273 1.487 RESID 145 (K): H 8.343 8.343 8.635 -0.292 RESID 146 (E): N 120.369 120.369 118.233 2.136 RESID 146 (E): HA 4.140 4.140 4.109 0.031 RESID 146 (E): C 177.356 177.356 176.615 0.741 RESID 146 (E): CA 56.956 56.956 57.374 -0.418 RESID 146 (E): CB 29.880 29.880 29.646 0.234 RESID 146 (E): H 8.267 8.267 8.020 0.247 RESID 147 (E): N 120.931 120.931 119.433 1.498 RESID 147 (E): HA 4.119 4.119 4.514 -0.395 RESID 147 (E): C 177.176 177.176 175.085 2.091 RESID 147 (E): CA 57.401 57.401 55.262 2.139 RESID 147 (E): CB 30.145 30.145 31.576 -1.431 RESID 147 (E): H 8.237 8.237 8.033 0.204 RESID 148 (A): N 123.637 123.637 125.732 -2.095 RESID 148 (A): HA 4.163 4.163 4.623 -0.460 RESID 148 (A): C 178.562 178.562 177.727 0.835 RESID 148 (A): CA 53.382 53.382 52.864 0.518 RESID 148 (A): CB 18.897 18.897 20.090 -1.193 RESID 148 (A): H 8.167 8.167 8.573 -0.406 RESID 149 (K): N 118.968 118.968 118.821 0.147 RESID 149 (K): HA 4.147 4.147 4.434 -0.286 RESID 149 (K): C 177.645 177.645 174.639 3.006 RESID 149 (K): CA 57.162 57.162 56.117 1.045 RESID 149 (K): CB 32.812 32.812 33.945 -1.133 RESID 149 (K): H 8.048 8.048 7.960 0.088 RESID 150 (K): N 121.244 121.244 120.027 1.217 RESID 150 (K): HA 4.147 4.147 4.607 -0.460 RESID 150 (K): C 177.582 177.582 174.496 3.086 RESID 150 (K): CA 57.401 57.401 55.593 1.808 RESID 150 (K): CB 32.994 32.994 34.664 -1.670 RESID 150 (K): H 8.131 8.131 8.371 -0.240 RESID 151 (S): N 115.843 115.843 115.886 -0.043 RESID 151 (S): HA 4.311 4.311 4.485 -0.174 RESID 151 (S): C 175.417 175.417 172.544 2.873 RESID 151 (S): CA 59.247 59.247 58.213 1.034 RESID 151 (S): CB 63.593 63.593 63.822 -0.229 RESID 151 (S): H 8.229 8.229 8.630 -0.401 RESID 152 (E): N 122.338 122.338 124.084 -1.746 RESID 152 (E): HA 4.144 4.144 5.225 -1.081 RESID 152 (E): C 177.135 177.135 174.551 2.584 RESID 152 (E): CA 57.430 57.430 55.240 2.190 RESID 152 (E): CB 30.208 30.208 32.023 -1.815 RESID 152 (E): H 8.312 8.312 8.554 -0.242 RESID 153 (A): N 123.058 123.058 122.659 0.399 RESID 153 (A): HA 4.130 4.130 5.211 -1.081 RESID 153 (A): C 178.426 178.426 175.610 2.816 RESID 153 (A): CA 53.321 53.321 51.991 1.330 RESID 153 (A): CB 18.996 18.996 20.729 -1.733 RESID 153 (A): H 8.092 8.092 9.092 -1.000 RESID 154 (A): N 121.307 121.307 121.956 -0.649 RESID 154 (A): HA 4.150 4.150 5.387 -1.237 RESID 154 (A): C 178.483 178.483 176.682 1.801 RESID 154 (A): CA 53.174 53.174 52.111 1.063 RESID 154 (A): CB 19.013 19.013 20.470 -1.457 RESID 154 (A): H 8.013 8.013 10.624 -2.611 RESID 155 (A): N 121.517 121.517 123.319 -1.802 RESID 155 (A): HA 4.150 4.150 5.225 -1.075 RESID 155 (A): C 178.670 178.670 176.062 2.608 RESID 155 (A): CA 53.136 53.136 51.717 1.419 RESID 155 (A): CB 19.055 19.055 21.081 -2.026 RESID 155 (A): H 7.986 7.986 9.041 -1.055 RESID 156 (K): N 118.967 118.967 120.917 -1.950 RESID 156 (K): HA 4.123 4.123 4.597 -0.474 RESID 156 (K): C 177.120 177.120 174.997 2.123 RESID 156 (K): CA 57.118 57.118 56.024 1.094 RESID 156 (K): CB 32.901 32.901 33.898 -0.997 RESID 156 (K): H 8.054 8.054 8.864 -0.810 RESID 157 (N): N 117.758 117.758 120.447 -2.689 RESID 157 (N): HA 4.500 4.500 5.247 -0.747 RESID 157 (N): C 175.326 175.326 173.933 1.393 RESID 157 (N): CA 54.458 54.458 53.531 0.927 RESID 157 (N): CB 38.994 38.994 39.977 -0.984 RESID 157 (N): H 8.207 8.207 8.853 -0.646 RESID 158 (A): N 123.238 123.238 121.195 2.043 RESID 158 (A): HA 4.194 4.194 5.044 -0.850 RESID 158 (A): C 178.494 178.494 175.682 2.812 RESID 158 (A): CA 53.028 53.028 52.026 1.002 RESID 158 (A): CB 19.069 19.069 20.023 -0.954 RESID 158 (A): H 8.066 8.066 8.458 -0.392 RESID 159 (G): N 106.816 106.816 107.894 -1.078 RESID 159 (G): C 174.529 174.529 172.832 1.697 RESID 159 (G): CA 45.508 45.508 44.750 0.758 RESID 159 (G): H 8.262 8.262 8.834 -0.572 RESID 160 (K): N 119.667 119.667 119.489 0.178 RESID 160 (K): HA 4.204 4.204 4.941 -0.737 RESID 160 (K): C 176.769 176.769 176.980 -0.211 RESID 160 (K): CA 56.333 56.333 55.910 0.423 RESID 160 (K): CB 33.206 33.206 35.185 -1.979 RESID 160 (K): H 7.972 7.972 8.663 -0.691 RESID 161 (A): N 124.164 124.164 123.786 0.378 RESID 161 (A): HA 4.204 4.204 4.354 -0.150 RESID 161 (A): C 177.692 177.692 177.307 0.385 RESID 161 (A): CA 52.607 52.607 53.402 -0.795 RESID 161 (A): CB 19.264 19.264 18.692 0.572 RESID 161 (A): H 8.220 8.220 8.432 -0.212 RESID 162 (A): N 122.558 122.558 120.009 2.549 RESID 162 (A): HA 4.196 4.196 4.504 -0.308 RESID 162 (A): C 178.479 178.479 176.469 2.010 RESID 162 (A): CA 52.814 52.814 51.937 0.877 RESID 162 (A): CB 19.324 19.324 19.853 -0.529 RESID 162 (A): H 8.145 8.145 8.018 0.127 RESID 163 (G): N 107.088 107.088 107.802 -0.714 RESID 163 (G): C 174.176 174.176 172.840 1.336 RESID 163 (G): CA 45.398 45.398 45.237 0.161 RESID 163 (G): H 8.221 8.221 8.683 -0.462 RESID 164 (K): N 119.914 119.914 118.857 1.057 RESID 164 (K): HA 4.208 4.208 4.618 -0.410 RESID 164 (K): C 176.285 176.285 175.047 1.238 RESID 164 (K): CA 56.210 56.210 55.484 0.726 RESID 164 (K): CB 33.330 33.330 35.026 -1.696 RESID 164 (K): H 7.985 7.985 8.278 -0.293 RESID 165 (A): N 124.487 124.487 126.613 -2.126 RESID 165 (A): HA 4.207 4.207 4.497 -0.290 RESID 165 (A): C 177.450 177.450 176.573 0.877 RESID 165 (A): CA 52.085 52.085 51.863 0.222 RESID 165 (A): CB 19.379 19.379 18.316 1.063 RESID 165 (A): H 8.195 8.195 8.660 -0.465 RESID 166 (L): N 122.587 122.587 121.303 1.284 RESID 166 (L): HA 4.490 4.490 4.187 0.303 RESID 166 (L): C 175.557 175.557 174.741 0.816 RESID 166 (L): CA 52.863 52.863 53.537 -0.674 RESID 166 (L): CB 41.637 41.637 41.617 0.021 RESID 166 (L): H 8.171 8.171 7.944 0.227 RESID 167 (P): HA 4.329 4.329 4.492 -0.163 RESID 167 (P): C 177.120 177.120 176.919 0.201 RESID 167 (P): CA 62.975 62.975 62.766 0.209 RESID 167 (P): CB 32.288 32.288 31.442 0.846 RESID 168 (K): N 121.028 121.028 123.702 -2.674 RESID 168 (K): HA 4.232 4.232 4.223 0.009 RESID 168 (K): C 177.186 177.186 176.790 0.396 RESID 168 (K): CA 56.533 56.533 56.553 -0.020 RESID 168 (K): CB 33.177 33.177 32.523 0.654 RESID 168 (K): H 8.407 8.407 8.338 0.069 RESID 169 (T): N 114.199 114.199 112.172 2.027 RESID 169 (T): HA 4.302 4.302 4.105 0.197 RESID 169 (T): C 174.626 174.626 174.413 0.213 RESID 169 (T): CA 61.484 61.484 62.390 -0.906 RESID 169 (T): CB 69.446 69.446 69.149 0.297 RESID 169 (T): H 8.066 8.066 7.442 0.624 RESID 170 (S): N 117.128 117.128 118.423 -1.295 RESID 170 (S): HA 4.670 4.670 4.441 0.229 RESID 170 (S): C 174.275 174.275 174.054 0.221 RESID 170 (S): CA 58.323 58.323 57.858 0.465 RESID 170 (S): CB 63.519 63.519 62.367 1.152 RESID 170 (S): H 8.252 8.252 8.526 -0.274 RESID 171 (A): N 125.482 125.482 125.095 0.387 RESID 171 (A): HA 4.238 4.238 4.251 -0.013 RESID 171 (A): C 177.683 177.683 177.362 0.321 RESID 171 (A): CA 52.580 52.580 52.394 0.186 RESID 171 (A): CB 19.397 19.397 19.098 0.299 RESID 171 (A): H 8.256 8.256 7.899 0.357 RESID 172 (V): N 118.703 118.703 120.265 -1.562 RESID 172 (V): HA 3.906 3.906 3.942 -0.036 RESID 172 (V): C 176.077 176.077 175.533 0.544 RESID 172 (V): CA 62.194 62.194 63.994 -1.800 RESID 172 (V): CB 32.858 32.858 31.598 1.260 RESID 172 (V): H 7.944 7.944 7.667 0.277 RESID 173 (K): N 124.438 124.438 127.538 -3.100 RESID 173 (K): C 176.175 176.175 176.732 -0.557 RESID 173 (K): CA 57.432 57.432 55.586 1.846 RESID 173 (K): CB 29.838 29.838 32.981 -3.143 RESID 173 (K): H 8.225 8.225 7.971 0.254 N HA C CA CB H RESID 3 (D): 1.505 ----- 0.881 0.800 -2.249 -0.088 RESID 4 (E): 0.623 -0.278 1.367 0.425 -0.714 -0.021 RESID 5 (A): -1.928 -0.117 1.315 -0.363 1.342 0.109 RESID 6 (T): -3.860 -0.304 2.077 0.436 -0.948 -0.087 RESID 7 (D): 1.020 -0.347 1.343 0.861 -1.357 -0.272 RESID 8 (A): -0.341 -0.276 1.543 1.351 -0.483 -0.341 RESID 9 (A): -1.244 0.074 0.523 -0.090 1.811 -0.345 RESID 10 (R): -1.733 -0.117 -0.170 1.115 0.597 -0.214 RESID 11 (N): -0.047 0.182 0.783 0.321 0.961 -0.174 RESID 12 (N): -0.896 -0.037 0.151 0.181 -0.548 0.113 RESID 13 (D): -0.540 -0.040 0.594 0.812 -0.357 -0.310 RESID 14 (G): 4.793 ----- 1.006 1.112 ----- 0.056 RESID 15 (A): -0.803 0.086 1.277 0.854 0.641 -0.446 RESID 16 (Y): 2.613 0.395 0.117 -2.329 2.889 0.391 RESID 17 (Y): 2.819 -0.281 -0.443 -1.370 -0.382 -0.216 RESID 18 (L): 5.494 -0.410 -0.044 0.145 -0.026 0.135 RESID 19 (Q): 3.536 -0.266 0.451 -0.743 1.151 0.131 RESID 20 (T): -0.611 -0.330 1.203 -0.714 -0.978 0.219 RESID 21 (Q): 2.364 -0.315 1.140 0.538 1.232 -0.010 RESID 22 (F): -7.564 0.292 1.915 -1.532 1.909 -0.668 RESID 23 (T): -3.758 -0.177 1.450 0.880 0.292 0.033 RESID 24 (N): 2.207 -0.154 0.551 2.181 -1.561 0.673 RESID 25 (A): 2.868 -0.060 -0.640 -0.482 0.455 -0.542 RESID 26 (D): -0.742 -0.025 0.883 -1.164 -0.780 -0.160 RESID 27 (K): 0.697 0.134 0.424 -0.124 0.571 0.262 RESID 28 (V): -0.432 -0.897 -0.287 -0.978 -0.797 0.372 RESID 29 (N): 0.116 -0.007 1.476 -0.329 -0.644 0.029 RESID 30 (E): 1.785 0.048 -0.899 0.530 0.648 0.072 RESID 31 (Y): 0.089 0.124 1.243 0.131 0.462 -0.052 RESID 32 (L): -0.246 0.529 1.030 0.301 0.255 0.453 RESID 33 (A): 0.733 0.196 1.489 0.406 -0.283 -0.506 RESID 34 (Q): -1.061 -0.048 -0.378 -0.967 -0.666 0.168 RESID 35 (H): 0.735 -0.111 -1.133 1.947 -1.232 -0.442 RESID 36 (D): -1.103 -0.174 -1.016 0.926 3.004 -0.529 RESID 37 (G): -3.327 ----- 1.882 0.290 ----- 0.015 RESID 38 (E): 0.631 0.018 0.673 0.561 0.303 -0.188 RESID 39 (I): 1.068 -0.186 0.049 -0.862 -0.164 -0.176 RESID 40 (R): -1.346 0.024 0.171 1.198 0.037 0.327 RESID 41 (A): -1.936 0.033 1.318 -0.167 0.015 -0.540 RESID 42 (E): -0.522 0.003 2.472 0.783 0.286 -0.425 RESID 43 (A): 2.259 -0.392 -1.714 0.584 -1.872 0.328 RESID 44 (A): -5.970 0.018 -0.588 -0.554 -0.295 -0.126 RESID 45 (A): -2.801 -0.241 0.694 -0.222 0.355 -0.444 RESID 46 (D): 1.967 -0.137 0.026 0.374 1.248 0.090 RESID 47 (P): ----- -0.203 1.296 0.456 0.292 ----- RESID 48 (A): -0.567 0.039 1.567 0.076 -0.126 0.042 RESID 49 (V): 2.040 -0.327 -0.369 -0.410 -0.558 0.109 RESID 50 (V): 1.953 -0.053 2.500 -0.038 1.379 0.007 RESID 51 (A): -1.818 0.218 1.449 -0.042 0.041 -0.252 RESID 52 (A): 0.609 0.079 1.408 -0.122 -0.054 -0.559 RESID 53 (K): 2.805 -0.115 -1.088 -0.589 0.007 1.081 RESID 54 (A): -0.361 0.079 1.516 0.161 -0.611 -0.092 RESID 55 (A): -1.445 -0.058 -0.241 0.270 -0.584 -0.370 RESID 56 (L): -1.171 -0.046 -0.486 -0.641 0.649 -0.834 RESID 57 (D): -0.639 -0.127 0.599 0.270 -0.707 0.297 RESID 58 (A): -2.130 -0.148 0.299 -0.690 -1.234 -0.297 RESID 59 (V): -0.938 -0.058 0.018 -0.351 0.648 -0.349 RESID 60 (E): 0.985 0.056 1.379 0.410 0.366 0.832 RESID 61 (G): 4.167 ----- 0.840 0.934 ----- 0.593 RESID 62 (G): 2.218 ----- -0.752 0.312 ----- 0.346 RESID 63 (S): -4.281 0.040 2.257 -0.806 2.392 0.136 RESID 64 (H): ----- 0.383 -0.876 -1.799 0.487 ----- RESID 65 (N): -4.492 0.248 -1.378 -0.966 -0.279 -0.048 RESID 66 (Y): -2.037 -0.596 -1.182 2.018 0.968 0.248 RESID 67 (G): -0.271 ----- 1.167 0.702 ----- 0.630 RESID 68 (E): -1.047 -0.116 0.686 0.551 -0.041 0.300 RESID 69 (V): -1.214 0.054 2.441 -0.349 -0.378 -0.531 RESID 70 (K): 3.222 -0.127 -0.076 0.951 0.715 0.197 RESID 71 (A): -0.664 0.070 1.507 -0.011 -0.178 0.336 RESID 72 (A): -1.500 0.067 1.870 -0.107 -0.225 -0.481 RESID 73 (Y): -0.253 0.057 -1.619 -0.263 -0.651 -0.868 RESID 74 (E): -0.106 -0.290 0.497 0.284 -0.026 -0.246 RESID 75 (A): -2.859 0.071 0.597 0.062 -0.037 -0.021 RESID 76 (A): -1.026 -0.104 1.477 0.258 -1.190 -0.259 RESID 77 (F): -0.363 -0.474 -0.166 2.615 -0.725 0.332 RESID 78 (N): -0.646 0.074 0.731 0.495 0.140 0.126 RESID 79 (N): -2.600 0.207 0.963 0.059 0.062 -0.382 RESID 80 (A): 0.549 0.222 -0.409 -0.053 1.102 -0.348 RESID 81 (F): 1.443 -0.594 -0.441 1.640 1.144 0.908 RESID 82 (N): -3.021 0.190 0.482 0.284 -0.017 0.618 RESID 83 (A): -0.918 0.192 2.393 0.357 -0.381 -0.710 RESID 84 (V): 0.201 0.024 0.996 0.052 0.611 -0.028 RESID 85 (R): 0.453 -0.295 0.051 0.803 -0.102 0.566 RESID 86 (N): -2.647 -0.083 0.285 0.320 -0.062 -0.466 RESID 87 (K): -0.725 0.043 0.463 -0.075 -0.900 -0.485 RESID 88 (Y): 1.856 -0.308 0.613 2.735 0.194 -0.083 RESID 89 (V): 1.184 -0.414 0.297 1.510 -0.050 -0.014 RESID 90 (Q): -1.854 -0.040 0.227 -0.813 -0.474 -0.685 RESID 91 (R): 0.448 -0.092 -0.197 -0.604 -0.043 -0.279 RESID 92 (F): -0.862 -0.535 0.834 0.406 0.130 -0.272 RESID 93 (Q): -2.022 0.281 -0.126 -0.072 -0.388 -0.258 RESID 94 (A): -2.257 0.111 -0.697 -1.372 0.815 -0.830 RESID 95 (T): -6.013 -0.038 -1.173 -1.431 0.747 -0.282 RESID 96 (Y): 0.360 -0.124 -0.393 -1.084 1.290 -0.543 RESID 97 (N): 1.448 -0.163 0.021 -0.093 -0.513 0.000 RESID 98 (N): 0.507 0.258 0.179 -1.110 0.932 0.321 RESID 99 (A): -0.626 0.255 1.405 -1.080 0.785 -0.663 RESID 100 (T): -0.709 0.070 -0.463 -0.498 2.483 0.029 RESID 101 (E): 1.790 0.244 0.972 -1.385 1.041 -0.213 RESID 102 (Q): 2.242 -0.154 0.962 0.212 -0.715 1.000 RESID 103 (E): 1.556 0.121 1.382 0.286 1.818 -0.292 RESID 104 (G): 3.303 ----- -0.575 0.091 ----- -0.253 RESID 105 (K): -0.238 0.316 -0.372 -0.549 0.820 0.416 RESID 106 (T): 4.280 -0.142 0.576 -0.891 -0.028 0.005 RESID 107 (Y): 5.214 -0.337 1.544 1.966 0.805 0.638 RESID 108 (I): 3.310 -0.332 0.252 1.376 -1.589 0.923 RESID 109 (Q): 1.498 -0.029 0.095 -0.614 -0.639 -0.174 RESID 110 (G): 2.002 ----- 0.780 -0.059 ----- -0.064 RESID 111 (E): -0.104 -0.674 1.311 0.999 -2.225 -0.114 RESID 112 (T): 4.178 -0.335 -0.163 1.675 -0.423 0.206 RESID 113 (P): ----- -0.067 0.507 -0.645 -0.062 ----- RESID 114 (E): -0.005 0.093 0.264 0.365 1.840 -0.269 RESID 115 (Q): -0.042 0.055 -0.322 -1.388 0.578 0.456 RESID 116 (A): 2.027 0.083 0.047 -1.070 0.642 0.629 RESID 117 (N): -1.547 0.030 -1.629 -1.429 0.273 0.553 RESID 118 (A): -0.815 -0.086 -0.579 0.022 0.093 -0.164 RESID 119 (R): 0.326 -0.077 0.351 0.438 0.755 -0.335 RESID 120 (Y): 0.252 0.069 0.672 -0.699 -0.389 0.332 RESID 121 (L): 0.283 -0.107 1.281 -0.222 2.083 0.137 RESID 122 (K): -2.007 -0.227 0.628 1.404 -0.813 -0.160 RESID 123 (R): -0.909 -0.070 0.754 0.657 0.085 -0.167 RESID 124 (V): -2.306 -0.211 1.225 0.664 -0.275 -0.364 RESID 125 (G): 2.149 ----- 1.068 0.820 ----- 0.467 RESID 126 (A): 0.389 -0.423 0.841 0.514 -0.177 -0.199 RESID 127 (A): -4.968 -0.288 1.014 0.687 1.635 -0.459 RESID 128 (N): -3.499 -0.215 2.380 -0.158 -2.572 -0.192 RESID 129 (N): -3.654 -0.326 1.849 -0.468 -0.697 -0.458 RESID 130 (Q): -2.401 -0.485 1.540 0.180 -2.334 -0.483 RESID 131 (N): 0.076 -0.300 0.589 -0.996 -0.613 -0.076 RESID 132 (P): ----- -0.697 1.685 0.629 -0.476 ----- RESID 133 (A): 0.742 -0.663 1.356 0.403 -0.338 -0.496 RESID 134 (A): -3.147 -0.943 1.458 0.710 -0.878 -0.487 RESID 135 (E): -2.641 -0.633 2.339 0.393 -1.558 -0.370 RESID 136 (D): -4.252 -0.282 0.491 0.956 0.033 -0.173 RESID 137 (K): -2.406 0.234 0.797 -0.506 0.493 -0.458 RESID 138 (G): 2.573 ----- -0.165 0.536 ----- 0.260 RESID 139 (A): 0.469 -0.165 1.060 0.490 -0.435 0.098 RESID 140 (T): -5.533 0.031 0.130 -0.566 1.924 -0.210 RESID 141 (T): -2.867 0.373 -0.792 -1.993 1.242 0.059 RESID 142 (P): ----- -0.036 0.519 0.136 0.249 ----- RESID 143 (A): 0.959 0.056 1.218 0.601 2.120 0.225 RESID 144 (S): -0.424 0.134 -0.115 -0.368 0.477 0.107 RESID 145 (K): -3.857 -0.163 0.243 0.777 1.487 -0.292 RESID 146 (E): 2.136 0.031 0.741 -0.418 0.234 0.247 RESID 147 (E): 1.498 -0.395 2.091 2.139 -1.431 0.204 RESID 148 (A): -2.095 -0.460 0.835 0.518 -1.193 -0.406 RESID 149 (K): 0.147 -0.286 3.006 1.045 -1.133 0.088 RESID 150 (K): 1.217 -0.460 3.086 1.808 -1.670 -0.240 RESID 151 (S): -0.043 -0.174 2.873 1.034 -0.229 -0.401 RESID 152 (E): -1.746 -1.081 2.584 2.190 -1.815 -0.242 RESID 153 (A): 0.399 -1.081 2.816 1.330 -1.733 -1.000 RESID 154 (A): -0.649 -1.237 1.801 1.063 -1.457 -2.611 RESID 155 (A): -1.802 -1.075 2.608 1.419 -2.026 -1.055 RESID 156 (K): -1.950 -0.474 2.123 1.094 -0.997 -0.810 RESID 157 (N): -2.689 -0.747 1.393 0.927 -0.984 -0.646 RESID 158 (A): 2.043 -0.850 2.812 1.002 -0.954 -0.392 RESID 159 (G): -1.078 ----- 1.697 0.758 ----- -0.572 RESID 160 (K): 0.178 -0.737 -0.211 0.423 -1.979 -0.691 RESID 161 (A): 0.378 -0.150 0.385 -0.795 0.572 -0.212 RESID 162 (A): 2.549 -0.308 2.010 0.877 -0.529 0.127 RESID 163 (G): -0.714 ----- 1.336 0.161 ----- -0.462 RESID 164 (K): 1.057 -0.410 1.238 0.726 -1.696 -0.293 RESID 165 (A): -2.126 -0.290 0.877 0.222 1.063 -0.465 RESID 166 (L): 1.284 0.303 0.816 -0.674 0.021 0.227 RESID 167 (P): ----- -0.163 0.201 0.209 0.846 ----- RESID 168 (K): -2.674 0.009 0.396 -0.020 0.654 0.069 RESID 169 (T): 2.027 0.197 0.213 -0.906 0.297 0.624 RESID 170 (S): -1.295 0.229 0.221 0.465 1.152 -0.274 RESID 171 (A): 0.387 -0.013 0.321 0.186 0.299 0.357 RESID 172 (V): -1.562 -0.036 0.544 -1.800 1.260 0.277 RESID 173 (K): -3.100 ----- -0.557 1.846 -3.143 0.254 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 165 Average Difference: 0.283 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 180 Average Difference: 0.122 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 172 Average Difference: -0.668 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 172 Average Difference: -0.182 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 161 Average Difference: 0.015 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 165 Average Difference: 0.094 +/- 0.450 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 176.589 -2.974 RESID 2 (A): CA 51.931 51.931 52.067 -0.136 RESID 2 (A): CB 19.336 19.336 19.617 -0.281 RESID 3 (D): N 119.221 119.221 122.474 -3.253 RESID 3 (D): C 176.000 176.000 175.772 0.228 RESID 3 (D): CA 54.671 54.671 54.056 0.615 RESID 3 (D): CB 41.168 41.168 41.615 -0.447 RESID 3 (D): H 8.604 8.604 8.390 0.214 RESID 4 (E): N 120.721 120.721 121.370 -0.649 RESID 4 (E): HA 4.141 4.141 4.616 -0.475 RESID 4 (E): C 176.725 176.725 174.998 1.727 RESID 4 (E): CA 57.192 57.192 55.847 1.345 RESID 4 (E): CB 30.124 30.124 30.593 -0.469 RESID 4 (E): H 8.524 8.524 8.674 -0.150 RESID 5 (A): N 123.768 123.768 126.316 -2.548 RESID 5 (A): HA 4.244 4.244 4.452 -0.208 RESID 5 (A): C 178.450 178.450 177.131 1.319 RESID 5 (A): CA 52.881 52.881 52.618 0.263 RESID 5 (A): CB 19.174 19.174 19.556 -0.382 RESID 5 (A): H 8.381 8.381 8.428 -0.047 RESID 6 (T): N 112.206 112.206 115.460 -3.254 RESID 6 (T): HA 4.186 4.186 4.442 -0.256 RESID 6 (T): C 174.868 174.868 172.579 2.289 RESID 6 (T): CA 62.343 62.343 62.286 0.057 RESID 6 (T): CB 69.818 69.818 69.336 0.482 RESID 6 (T): H 7.993 7.993 7.673 0.320 RESID 7 (D): N 121.490 121.490 124.255 -2.765 RESID 7 (D): HA 4.480 4.480 4.646 -0.166 RESID 7 (D): C 176.571 176.571 175.790 0.781 RESID 7 (D): CA 54.839 54.839 54.767 0.072 RESID 7 (D): CB 41.138 41.138 42.014 -0.876 RESID 7 (D): H 8.213 8.213 8.320 -0.107 RESID 8 (A): N 123.333 123.333 126.893 -3.560 RESID 8 (A): HA 4.162 4.162 4.325 -0.163 RESID 8 (A): C 178.131 178.131 176.537 1.594 RESID 8 (A): CA 53.132 53.132 52.675 0.457 RESID 8 (A): CB 19.049 19.049 19.751 -0.702 RESID 8 (A): H 8.070 8.070 8.699 -0.629 RESID 9 (A): N 120.874 120.874 123.374 -2.500 RESID 9 (A): HA 4.155 4.155 3.857 0.298 RESID 9 (A): C 178.241 178.241 177.526 0.715 RESID 9 (A): CA 52.936 52.936 53.858 -0.923 RESID 9 (A): CB 18.970 18.970 17.825 1.145 RESID 9 (A): H 8.037 8.037 8.355 -0.318 RESID 10 (R): N 118.211 118.211 119.308 -1.097 RESID 10 (R): HA 4.175 4.175 3.954 0.221 RESID 10 (R): C 176.395 176.395 174.883 1.512 RESID 10 (R): CA 56.349 56.349 56.643 -0.294 RESID 10 (R): CB 30.709 30.709 27.005 3.704 RESID 10 (R): H 7.934 7.934 8.443 -0.509 RESID 11 (N): N 118.115 118.115 118.952 -0.837 RESID 11 (N): HA 4.590 4.590 4.719 -0.129 RESID 11 (N): C 175.253 175.253 175.024 0.229 RESID 11 (N): CA 53.648 53.648 53.672 -0.024 RESID 11 (N): CB 38.964 38.964 39.126 -0.162 RESID 11 (N): H 8.199 8.199 8.147 0.052 RESID 12 (N): N 118.415 118.415 122.190 -3.775 RESID 12 (N): HA 4.585 4.585 4.691 -0.106 RESID 12 (N): C 175.165 175.165 173.658 1.507 RESID 12 (N): CA 53.604 53.604 52.341 1.263 RESID 12 (N): CB 38.813 38.813 40.534 -1.721 RESID 12 (N): H 8.303 8.303 8.417 -0.114 RESID 13 (D): N 119.625 119.625 120.809 -1.184 RESID 13 (D): HA 4.481 4.481 4.572 -0.091 RESID 13 (D): C 177.044 177.044 176.188 0.856 RESID 13 (D): CA 54.761 54.761 55.013 -0.252 RESID 13 (D): CB 41.221 41.221 41.628 -0.407 RESID 13 (D): H 8.192 8.192 8.505 -0.313 RESID 14 (G): N 108.182 108.182 110.036 -1.854 RESID 14 (G): C 174.461 174.461 173.032 1.429 RESID 14 (G): CA 45.614 45.614 44.870 0.744 RESID 14 (G): H 8.268 8.268 8.200 0.068 RESID 15 (A): N 122.474 122.474 126.030 -3.556 RESID 15 (A): HA 4.128 4.128 4.191 -0.063 RESID 15 (A): C 177.988 177.988 176.394 1.594 RESID 15 (A): CA 52.704 52.704 50.281 2.424 RESID 15 (A): CB 19.039 19.039 19.116 -0.077 RESID 15 (A): H 7.961 7.961 8.164 -0.203 RESID 16 (Y): N 118.223 118.223 116.311 1.912 RESID 16 (Y): HA 4.315 4.315 3.819 0.496 RESID 16 (Y): C 176.132 176.132 174.991 1.141 RESID 16 (Y): CA 58.709 58.709 61.244 -2.535 RESID 16 (Y): CB 38.657 38.657 36.770 1.887 RESID 16 (Y): H 7.961 7.961 8.066 -0.105 RESID 17 (Y): N 119.362 119.362 116.974 2.388 RESID 17 (Y): HA 4.322 4.322 4.615 -0.293 RESID 17 (Y): C 175.747 175.747 176.084 -0.337 RESID 17 (Y): CA 58.323 58.323 58.336 -0.013 RESID 17 (Y): CB 38.615 38.615 40.767 -2.152 RESID 17 (Y): H 7.750 7.750 7.970 -0.220 RESID 18 (L): N 121.587 121.587 118.138 3.449 RESID 18 (L): HA 4.121 4.121 4.100 0.021 RESID 18 (L): C 177.395 177.395 177.816 -0.421 RESID 18 (L): CA 55.495 55.495 56.577 -1.082 RESID 18 (L): CB 42.395 42.395 42.431 -0.036 RESID 18 (L): H 7.776 7.776 8.450 -0.674 RESID 19 (Q): N 119.410 119.410 113.673 5.737 RESID 19 (Q): HA 4.178 4.178 3.919 0.259 RESID 19 (Q): C 176.571 176.571 175.078 1.493 RESID 19 (Q): CA 56.686 56.686 57.013 -0.327 RESID 19 (Q): CB 29.259 29.259 27.441 1.818 RESID 19 (Q): H 8.078 8.078 7.763 0.315 RESID 20 (T): N 112.828 112.828 110.836 1.992 RESID 20 (T): HA 4.152 4.152 4.532 -0.380 RESID 20 (T): C 174.703 174.703 173.470 1.233 RESID 20 (T): CA 62.225 62.225 61.867 0.358 RESID 20 (T): CB 69.588 69.588 69.237 0.351 RESID 20 (T): H 7.897 7.897 8.060 -0.163 RESID 21 (Q): N 120.484 120.484 116.373 4.111 RESID 21 (Q): HA 4.145 4.145 3.892 0.253 RESID 21 (Q): C 175.747 175.747 174.556 1.191 RESID 21 (Q): CA 56.269 56.269 57.041 -0.772 RESID 21 (Q): CB 28.945 28.945 25.659 3.286 RESID 21 (Q): H 8.112 8.112 8.205 -0.093 RESID 22 (F): N 119.271 119.271 120.295 -1.024 RESID 22 (F): HA 4.661 4.661 4.342 0.319 RESID 22 (F): C 176.274 176.274 176.719 -0.445 RESID 22 (F): CA 57.622 57.622 59.854 -2.232 RESID 22 (F): CB 39.955 39.955 39.469 0.486 RESID 22 (F): H 8.001 8.001 7.844 0.157 RESID 23 (T): N 114.028 114.028 117.120 -3.092 RESID 23 (T): HA 4.184 4.184 3.423 0.761 RESID 23 (T): C 174.659 174.659 173.534 1.125 RESID 23 (T): CA 62.125 62.125 62.469 -0.345 RESID 23 (T): CB 69.587 69.587 68.836 0.751 RESID 23 (T): H 8.236 8.236 7.471 0.765 RESID 24 (N): N 119.156 119.156 120.748 -1.592 RESID 24 (N): HA 4.595 4.595 4.623 -0.028 RESID 24 (N): C 175.769 175.769 174.497 1.272 RESID 24 (N): CA 53.826 53.826 53.885 -0.059 RESID 24 (N): CB 38.564 38.564 38.136 0.428 RESID 24 (N): H 8.284 8.284 8.610 -0.326 RESID 25 (A): N 122.503 122.503 127.116 -4.613 RESID 25 (A): HA 3.974 3.974 4.485 -0.511 RESID 25 (A): C 178.549 178.549 178.252 0.297 RESID 25 (A): CA 54.516 54.516 52.999 1.517 RESID 25 (A): CB 18.887 18.887 20.366 -1.480 RESID 25 (A): H 8.131 8.131 8.037 0.094 RESID 26 (D): N 116.807 116.807 119.981 -3.174 RESID 26 (D): HA 4.348 4.348 4.312 0.036 RESID 26 (D): C 178.736 178.736 177.884 0.852 RESID 26 (D): CA 56.785 56.785 57.409 -0.624 RESID 26 (D): CB 40.350 40.350 40.652 -0.302 RESID 26 (D): H 8.246 8.246 8.809 -0.563 RESID 27 (K): N 119.106 119.106 116.949 2.157 RESID 27 (K): HA 4.065 4.065 4.222 -0.157 RESID 27 (K): C 179.450 179.450 177.555 1.895 RESID 27 (K): CA 58.443 58.443 58.047 0.396 RESID 27 (K): CB 32.115 32.115 31.570 0.545 RESID 27 (K): H 7.906 7.906 8.352 -0.446 RESID 28 (V): N 120.261 120.261 118.677 1.584 RESID 28 (V): HA 2.804 2.804 4.160 -1.356 RESID 28 (V): C 177.285 177.285 176.741 0.544 RESID 28 (V): CA 65.637 65.637 63.884 1.753 RESID 28 (V): CB 31.040 31.040 32.325 -1.285 RESID 28 (V): H 7.838 7.838 7.789 0.049 RESID 29 (N): N 117.992 117.992 119.620 -1.628 RESID 29 (N): HA 4.314 4.314 4.551 -0.236 RESID 29 (N): C 178.845 178.845 177.195 1.650 RESID 29 (N): CA 56.448 56.448 56.641 -0.193 RESID 29 (N): CB 37.787 37.787 38.717 -0.930 RESID 29 (N): H 8.139 8.139 8.401 -0.262 RESID 30 (E): N 121.014 121.014 120.798 0.216 RESID 30 (E): HA 4.055 4.055 3.953 0.102 RESID 30 (E): C 178.175 178.175 178.618 -0.443 RESID 30 (E): CA 59.604 59.604 59.387 0.217 RESID 30 (E): CB 29.761 29.761 28.460 1.301 RESID 30 (E): H 7.910 7.910 8.070 -0.160 RESID 31 (Y): N 121.437 121.437 121.062 0.375 RESID 31 (Y): HA 4.245 4.245 4.216 0.029 RESID 31 (Y): C 178.867 178.867 177.824 1.043 RESID 31 (Y): CA 61.653 61.653 60.585 1.068 RESID 31 (Y): CB 38.812 38.812 38.347 0.465 RESID 31 (Y): H 7.610 7.610 7.677 -0.067 RESID 32 (L): N 118.315 118.315 118.663 -0.348 RESID 32 (L): HA 3.659 3.659 3.779 -0.120 RESID 32 (L): C 180.153 180.153 178.842 1.311 RESID 32 (L): CA 57.725 57.725 57.546 0.179 RESID 32 (L): CB 41.548 41.548 41.774 -0.226 RESID 32 (L): H 8.579 8.579 8.217 0.362 RESID 33 (A): N 121.314 121.314 119.704 1.610 RESID 33 (A): HA 4.114 4.114 4.120 -0.006 RESID 33 (A): C 181.548 181.548 180.560 0.988 RESID 33 (A): CA 55.039 55.039 54.682 0.357 RESID 33 (A): CB 17.734 17.734 18.431 -0.697 RESID 33 (A): H 7.953 7.953 8.195 -0.242 RESID 34 (Q): N 117.231 117.231 118.850 -1.619 RESID 34 (Q): HA 3.901 3.901 4.021 -0.120 RESID 34 (Q): C 177.615 177.615 178.407 -0.792 RESID 34 (Q): CA 57.749 57.749 58.412 -0.663 RESID 34 (Q): CB 28.378 28.378 28.721 -0.343 RESID 34 (Q): H 8.070 8.070 8.382 -0.312 RESID 35 (H): N 111.918 111.918 116.435 -4.517 RESID 35 (H): HA 4.732 4.732 4.328 0.404 RESID 35 (H): C 173.934 173.934 175.561 -1.627 RESID 35 (H): CA 55.347 55.347 56.199 -0.852 RESID 35 (H): CB 28.086 28.086 28.252 -0.166 RESID 35 (H): H 7.256 7.256 7.961 -0.705 RESID 36 (D): N 121.473 121.473 120.824 0.649 RESID 36 (D): HA 4.121 4.121 4.404 -0.283 RESID 36 (D): C 177.164 177.164 178.005 -0.841 RESID 36 (D): CA 59.222 59.222 57.508 1.714 RESID 36 (D): CB 43.886 43.886 40.786 3.100 RESID 36 (D): H 7.094 7.094 7.412 -0.318 RESID 37 (G): N 103.875 103.875 108.762 -4.887 RESID 37 (G): C 177.395 177.395 175.946 1.449 RESID 37 (G): CA 47.485 47.485 47.197 0.288 RESID 37 (G): H 8.736 8.736 8.306 0.430 RESID 38 (E): N 122.558 122.558 122.052 0.506 RESID 38 (E): HA 4.074 4.074 4.130 -0.056 RESID 38 (E): C 179.417 179.417 178.891 0.526 RESID 38 (E): CA 59.354 59.354 58.701 0.653 RESID 38 (E): CB 29.799 29.799 29.470 0.329 RESID 38 (E): H 7.783 7.783 7.549 0.234 RESID 39 (I): N 121.413 121.413 120.089 1.324 RESID 39 (I): HA 3.246 3.246 3.444 -0.198 RESID 39 (I): C 178.417 178.417 177.621 0.796 RESID 39 (I): CA 65.046 65.046 65.970 -0.924 RESID 39 (I): CB 37.715 37.715 37.580 0.135 RESID 39 (I): H 8.047 8.047 8.517 -0.470 RESID 40 (R): N 117.064 117.064 119.776 -2.712 RESID 40 (R): HA 3.969 3.969 4.036 -0.067 RESID 40 (R): C 179.021 179.021 178.525 0.496 RESID 40 (R): CA 60.849 60.849 59.527 1.322 RESID 40 (R): CB 29.979 29.979 30.279 -0.300 RESID 40 (R): H 8.510 8.510 8.022 0.488 RESID 41 (A): N 120.884 120.884 121.755 -0.871 RESID 41 (A): HA 4.117 4.117 4.055 0.062 RESID 41 (A): C 180.823 180.823 179.523 1.300 RESID 41 (A): CA 55.068 55.068 55.193 -0.125 RESID 41 (A): CB 18.045 18.045 18.014 0.031 RESID 41 (A): H 7.915 7.915 7.953 -0.038 RESID 42 (E): N 118.623 118.623 118.863 -0.240 RESID 42 (E): HA 4.024 4.024 4.074 -0.050 RESID 42 (E): C 180.285 180.285 178.671 1.614 RESID 42 (E): CA 59.843 59.843 58.781 1.062 RESID 42 (E): CB 29.767 29.767 29.759 0.008 RESID 42 (E): H 7.933 7.933 8.486 -0.553 RESID 43 (A): N 122.509 122.509 120.828 1.681 RESID 43 (A): HA 3.763 3.763 4.108 -0.345 RESID 43 (A): C 178.357 178.357 178.798 -0.441 RESID 43 (A): CA 55.406 55.406 54.471 0.935 RESID 43 (A): CB 17.269 17.269 18.822 -1.553 RESID 43 (A): H 8.434 8.434 7.878 0.556 RESID 44 (A): N 114.523 114.523 120.165 -5.642 RESID 44 (A): HA 4.188 4.188 4.246 -0.058 RESID 44 (A): C 177.416 177.416 178.637 -1.221 RESID 44 (A): CA 53.799 53.799 53.856 -0.057 RESID 44 (A): CB 18.670 18.670 19.253 -0.583 RESID 44 (A): H 7.932 7.932 7.801 0.131 RESID 45 (A): N 115.713 115.713 120.121 -4.408 RESID 45 (A): HA 4.235 4.235 4.309 -0.074 RESID 45 (A): C 177.641 177.641 177.392 0.249 RESID 45 (A): CA 51.118 51.118 52.819 -1.701 RESID 45 (A): CB 19.204 19.204 19.116 0.088 RESID 45 (A): H 7.090 7.090 7.972 -0.882 RESID 46 (D): N 123.519 123.519 119.395 4.124 RESID 46 (D): HA 4.644 4.644 4.771 -0.127 RESID 46 (D): C 175.984 175.984 175.791 0.193 RESID 46 (D): CA 52.811 52.811 52.841 -0.030 RESID 46 (D): CB 43.436 43.436 41.997 1.439 RESID 46 (D): H 7.418 7.418 7.514 -0.096 RESID 47 (P): HA 4.119 4.119 4.268 -0.149 RESID 47 (P): C 179.417 179.417 177.754 1.663 RESID 47 (P): CA 65.717 65.717 65.246 0.471 RESID 47 (P): CB 32.289 32.289 32.081 0.208 RESID 48 (A): N 119.935 119.935 120.349 -0.414 RESID 48 (A): HA 4.208 4.208 4.200 0.008 RESID 48 (A): C 181.410 181.410 179.869 1.541 RESID 48 (A): CA 55.188 55.188 55.011 0.177 RESID 48 (A): CB 18.165 18.165 18.346 -0.181 RESID 48 (A): H 8.562 8.562 8.360 0.202 RESID 49 (V): N 121.702 121.702 119.532 2.170 RESID 49 (V): HA 3.459 3.459 3.913 -0.454 RESID 49 (V): C 177.604 177.604 178.219 -0.615 RESID 49 (V): CA 66.655 66.655 66.153 0.502 RESID 49 (V): CB 31.400 31.400 31.596 -0.196 RESID 49 (V): H 7.719 7.719 7.664 0.055 RESID 50 (V): N 120.070 120.070 118.893 1.177 RESID 50 (V): HA 3.598 3.598 3.742 -0.144 RESID 50 (V): C 180.131 180.131 177.871 2.260 RESID 50 (V): CA 66.686 66.686 66.429 0.257 RESID 50 (V): CB 32.437 32.437 29.805 2.632 RESID 50 (V): H 8.386 8.386 8.364 0.022 RESID 51 (A): N 120.237 120.237 123.112 -2.875 RESID 51 (A): HA 4.183 4.183 3.960 0.223 RESID 51 (A): C 180.713 180.713 179.273 1.440 RESID 51 (A): CA 55.171 55.171 55.366 -0.195 RESID 51 (A): CB 18.139 18.139 18.037 0.102 RESID 51 (A): H 7.875 7.875 8.241 -0.366 RESID 52 (A): N 121.575 121.575 120.669 0.906 RESID 52 (A): HA 4.192 4.192 4.058 0.134 RESID 52 (A): C 181.021 181.021 179.610 1.411 RESID 52 (A): CA 54.992 54.992 55.055 -0.063 RESID 52 (A): CB 18.272 18.272 18.266 0.006 RESID 52 (A): H 7.869 7.869 7.985 -0.116 RESID 53 (K): N 122.648 122.648 119.553 3.095 RESID 53 (K): HA 3.598 3.598 3.782 -0.184 RESID 53 (K): C 177.472 177.472 178.378 -0.906 RESID 53 (K): CA 57.958 57.958 58.917 -0.959 RESID 53 (K): CB 32.140 32.140 32.417 -0.277 RESID 53 (K): H 9.412 9.412 8.259 1.153 RESID 54 (A): N 120.764 120.764 120.777 -0.013 RESID 54 (A): HA 4.112 4.112 4.068 0.044 RESID 54 (A): C 181.109 181.109 179.195 1.914 RESID 54 (A): CA 55.138 55.138 54.727 0.411 RESID 54 (A): CB 17.587 17.587 18.415 -0.828 RESID 54 (A): H 7.955 7.955 8.448 -0.493 RESID 55 (A): N 118.857 118.857 119.715 -0.858 RESID 55 (A): HA 4.028 4.028 4.249 -0.221 RESID 55 (A): C 179.977 179.977 179.003 0.974 RESID 55 (A): CA 54.770 54.770 53.435 1.335 RESID 55 (A): CB 17.872 17.872 19.212 -1.340 RESID 55 (A): H 7.454 7.454 7.774 -0.320 RESID 56 (L): N 119.374 119.374 119.916 -0.542 RESID 56 (L): HA 3.925 3.925 4.092 -0.167 RESID 56 (L): C 178.560 178.560 178.702 -0.142 RESID 56 (L): CA 57.096 57.096 57.676 -0.580 RESID 56 (L): CB 42.435 42.435 42.006 0.429 RESID 56 (L): H 7.444 7.444 7.811 -0.367 RESID 57 (D): N 117.939 117.939 120.265 -2.326 RESID 57 (D): HA 4.269 4.269 4.462 -0.193 RESID 57 (D): C 177.197 177.197 176.861 0.336 RESID 57 (D): CA 56.512 56.512 56.577 -0.065 RESID 57 (D): CB 40.248 40.248 40.195 0.053 RESID 57 (D): H 8.571 8.571 8.244 0.327 RESID 58 (A): N 118.195 118.195 119.184 -0.989 RESID 58 (A): HA 4.289 4.289 4.377 -0.088 RESID 58 (A): C 177.791 177.791 177.405 0.386 RESID 58 (A): CA 52.388 52.388 52.914 -0.526 RESID 58 (A): CB 19.512 19.512 20.571 -1.059 RESID 58 (A): H 7.130 7.130 7.210 -0.080 RESID 59 (V): N 116.828 116.828 118.044 -1.216 RESID 59 (V): HA 4.257 4.257 4.252 0.005 RESID 59 (V): C 175.121 175.121 174.768 0.353 RESID 59 (V): CA 61.509 61.509 61.388 0.121 RESID 59 (V): CB 33.248 33.248 32.685 0.563 RESID 59 (V): H 7.439 7.439 7.615 -0.176 RESID 60 (E): N 123.427 123.427 123.163 0.264 RESID 60 (E): HA 4.213 4.213 4.324 -0.111 RESID 60 (E): C 178.076 178.076 177.224 0.852 RESID 60 (E): CA 56.537 56.537 57.686 -1.149 RESID 60 (E): CB 30.744 30.744 30.188 0.556 RESID 60 (E): H 8.357 8.357 7.691 0.666 RESID 61 (G): N 110.054 110.054 105.757 4.297 RESID 61 (G): C 175.055 175.055 174.211 0.844 RESID 61 (G): CA 46.225 46.225 45.100 1.125 RESID 61 (G): H 8.602 8.602 8.399 0.203 RESID 62 (G): N 108.000 108.000 106.050 1.950 RESID 62 (G): C 174.824 174.824 175.041 -0.217 RESID 62 (G): CA 45.087 45.087 44.862 0.225 RESID 62 (G): H 7.848 7.848 7.375 0.473 RESID 63 (S): N 114.523 114.523 114.880 -0.357 RESID 63 (S): HA 4.418 4.418 4.175 0.243 RESID 63 (S): C 176.780 176.780 175.812 0.968 RESID 63 (S): CA 58.663 58.663 59.059 -0.396 RESID 63 (S): CB 64.310 64.310 64.132 0.178 RESID 63 (S): H 7.806 7.806 7.454 0.352 RESID 64 (H): HA 4.446 4.446 4.314 0.132 RESID 64 (H): C 175.604 175.604 176.971 -1.367 RESID 64 (H): CA 58.333 58.333 59.894 -1.561 RESID 64 (H): CB 28.833 28.833 30.040 -1.207 RESID 65 (N): N 114.784 114.784 117.330 -2.546 RESID 65 (N): HA 4.789 4.789 4.690 0.099 RESID 65 (N): C 175.329 175.329 176.075 -0.746 RESID 65 (N): CA 53.019 53.019 53.838 -0.819 RESID 65 (N): CB 38.141 38.141 37.356 0.785 RESID 65 (N): H 8.389 8.389 8.831 -0.442 RESID 66 (Y): N 120.287 120.287 123.057 -2.770 RESID 66 (Y): HA 3.748 3.748 4.361 -0.613 RESID 66 (Y): C 176.527 176.527 177.636 -1.109 RESID 66 (Y): CA 62.672 62.672 61.769 0.903 RESID 66 (Y): CB 38.904 38.904 38.327 0.577 RESID 66 (Y): H 7.662 7.662 7.905 -0.243 RESID 67 (G): N 103.685 103.685 104.807 -1.122 RESID 67 (G): C 177.252 177.252 175.974 1.278 RESID 67 (G): CA 47.363 47.363 46.973 0.390 RESID 67 (G): H 8.668 8.668 8.168 0.500 RESID 68 (E): N 121.489 121.489 121.756 -0.267 RESID 68 (E): HA 4.047 4.047 4.041 0.006 RESID 68 (E): C 179.516 179.516 179.021 0.495 RESID 68 (E): CA 59.342 59.342 59.510 -0.168 RESID 68 (E): CB 29.630 29.630 29.206 0.424 RESID 68 (E): H 7.883 7.883 7.981 -0.098 RESID 69 (V): N 119.841 119.841 120.841 -1.000 RESID 69 (V): HA 3.759 3.759 3.803 -0.044 RESID 69 (V): C 179.768 179.768 177.643 2.125 RESID 69 (V): CA 65.695 65.695 65.241 0.454 RESID 69 (V): CB 31.470 31.470 31.509 -0.040 RESID 69 (V): H 7.784 7.784 8.122 -0.338 RESID 70 (K): N 123.640 123.640 120.412 3.228 RESID 70 (K): HA 3.869 3.869 3.869 -0.000 RESID 70 (K): C 178.263 178.263 178.552 -0.289 RESID 70 (K): CA 60.013 60.013 59.807 0.206 RESID 70 (K): CB 32.220 32.220 31.888 0.332 RESID 70 (K): H 8.674 8.674 8.423 0.251 RESID 71 (A): N 120.115 120.115 120.806 -0.691 RESID 71 (A): HA 4.108 4.108 4.109 -0.001 RESID 71 (A): C 181.044 181.044 179.626 1.418 RESID 71 (A): CA 55.051 55.051 55.013 0.038 RESID 71 (A): CB 17.915 17.915 18.097 -0.182 RESID 71 (A): H 7.993 7.993 8.064 -0.071 RESID 72 (A): N 120.161 120.161 122.474 -2.313 RESID 72 (A): HA 4.127 4.127 4.051 0.076 RESID 72 (A): C 181.120 181.120 179.288 1.832 RESID 72 (A): CA 54.873 54.873 54.795 0.078 RESID 72 (A): CB 17.974 17.974 18.502 -0.528 RESID 72 (A): H 7.849 7.849 8.143 -0.294 RESID 73 (Y): N 120.300 120.300 120.642 -0.342 RESID 73 (Y): HA 4.152 4.152 4.116 0.036 RESID 73 (Y): C 176.011 176.011 177.879 -1.868 RESID 73 (Y): CA 61.419 61.419 61.445 -0.026 RESID 73 (Y): CB 37.911 37.911 38.510 -0.599 RESID 73 (Y): H 7.766 7.766 8.638 -0.872 RESID 74 (E): N 118.837 118.837 118.392 0.445 RESID 74 (E): HA 3.505 3.505 3.956 -0.451 RESID 74 (E): C 179.329 179.329 178.848 0.481 RESID 74 (E): CA 59.521 59.521 60.071 -0.550 RESID 74 (E): CB 28.934 28.934 29.627 -0.693 RESID 74 (E): H 8.403 8.403 8.452 -0.049 RESID 75 (A): N 119.568 119.568 121.599 -2.031 RESID 75 (A): HA 4.102 4.102 4.076 0.026 RESID 75 (A): C 180.230 180.230 179.632 0.598 RESID 75 (A): CA 55.079 55.079 55.146 -0.067 RESID 75 (A): CB 17.973 17.973 18.148 -0.175 RESID 75 (A): H 8.164 8.164 8.518 -0.354 RESID 76 (A): N 120.251 120.251 121.394 -1.143 RESID 76 (A): HA 4.019 4.019 4.115 -0.096 RESID 76 (A): C 180.922 180.922 179.412 1.510 RESID 76 (A): CA 55.079 55.079 54.754 0.325 RESID 76 (A): CB 17.210 17.210 18.310 -1.100 RESID 76 (A): H 7.789 7.789 7.978 -0.189 RESID 77 (F): N 119.554 119.554 119.694 -0.140 RESID 77 (F): HA 3.708 3.708 4.157 -0.449 RESID 77 (F): C 176.659 176.659 176.729 -0.070 RESID 77 (F): CA 62.432 62.432 58.948 3.484 RESID 77 (F): CB 38.440 38.440 38.982 -0.542 RESID 77 (F): H 8.973 8.973 8.516 0.457 RESID 78 (N): N 117.251 117.251 118.457 -1.206 RESID 78 (N): HA 4.269 4.269 3.936 0.333 RESID 78 (N): C 177.890 177.890 177.587 0.303 RESID 78 (N): CA 56.710 56.710 56.670 0.040 RESID 78 (N): CB 38.200 38.200 37.654 0.546 RESID 78 (N): H 8.570 8.570 8.413 0.157 RESID 79 (N): N 116.886 116.886 119.532 -2.646 RESID 79 (N): HA 4.403 4.403 4.422 -0.019 RESID 79 (N): C 177.944 177.944 177.344 0.600 RESID 79 (N): CA 56.388 56.388 56.326 0.062 RESID 79 (N): CB 38.474 38.474 38.579 -0.105 RESID 79 (N): H 8.024 8.024 8.368 -0.344 RESID 80 (A): N 122.968 122.968 122.766 0.202 RESID 80 (A): HA 4.150 4.150 4.037 0.113 RESID 80 (A): C 179.021 179.021 179.160 -0.139 RESID 80 (A): CA 55.167 55.167 55.136 0.031 RESID 80 (A): CB 19.622 19.622 18.472 1.150 RESID 80 (A): H 7.822 7.822 8.161 -0.339 RESID 81 (F): N 118.985 118.985 119.071 -0.086 RESID 81 (F): HA 3.524 3.524 4.171 -0.647 RESID 81 (F): C 176.967 176.967 177.573 -0.606 RESID 81 (F): CA 61.517 61.517 61.852 -0.336 RESID 81 (F): CB 39.290 39.290 39.298 -0.008 RESID 81 (F): H 9.153 9.153 8.342 0.811 RESID 82 (N): N 115.838 115.838 118.405 -2.567 RESID 82 (N): HA 4.117 4.117 4.321 -0.204 RESID 82 (N): C 177.549 177.549 177.193 0.356 RESID 82 (N): CA 56.567 56.567 56.759 -0.192 RESID 82 (N): CB 38.339 38.339 38.587 -0.248 RESID 82 (N): H 8.107 8.107 8.644 -0.537 RESID 83 (A): N 121.943 121.943 123.258 -1.315 RESID 83 (A): HA 4.124 4.124 3.926 0.198 RESID 83 (A): C 181.340 181.340 178.989 2.351 RESID 83 (A): CA 55.554 55.554 55.464 0.090 RESID 83 (A): CB 18.162 18.162 18.401 -0.239 RESID 83 (A): H 7.657 7.657 8.014 -0.357 RESID 84 (V): N 120.288 120.288 119.491 0.797 RESID 84 (V): HA 3.581 3.581 3.508 0.073 RESID 84 (V): C 178.747 178.747 177.425 1.322 RESID 84 (V): CA 66.871 66.871 66.248 0.623 RESID 84 (V): CB 31.289 31.289 31.721 -0.432 RESID 84 (V): H 8.543 8.543 8.139 0.404 RESID 85 (R): N 120.392 120.392 119.511 0.881 RESID 85 (R): HA 3.524 3.524 3.879 -0.355 RESID 85 (R): C 178.340 178.340 178.223 0.117 RESID 85 (R): CA 60.834 60.834 59.999 0.835 RESID 85 (R): CB 29.877 29.877 29.825 0.052 RESID 85 (R): H 8.720 8.720 8.165 0.555 RESID 86 (N): N 115.109 115.109 117.407 -2.298 RESID 86 (N): HA 4.349 4.349 4.474 -0.125 RESID 86 (N): C 177.923 177.923 177.415 0.508 RESID 86 (N): CA 56.539 56.539 56.424 0.115 RESID 86 (N): CB 38.013 38.013 38.340 -0.327 RESID 86 (N): H 7.892 7.892 8.603 -0.711 RESID 87 (K): N 120.739 120.739 121.062 -0.323 RESID 87 (K): HA 4.061 4.061 3.928 0.133 RESID 87 (K): C 179.724 179.724 179.019 0.705 RESID 87 (K): CA 59.869 59.869 59.137 0.732 RESID 87 (K): CB 31.714 31.714 32.027 -0.313 RESID 87 (K): H 7.687 7.687 8.193 -0.506 RESID 88 (Y): N 120.461 120.461 119.224 1.237 RESID 88 (Y): HA 3.998 3.998 4.290 -0.291 RESID 88 (Y): C 178.911 178.911 178.290 0.621 RESID 88 (Y): CA 62.794 62.794 61.756 1.038 RESID 88 (Y): CB 38.270 38.270 38.289 -0.019 RESID 88 (Y): H 8.418 8.418 8.181 0.237 RESID 89 (V): N 120.906 120.906 119.121 1.785 RESID 89 (V): HA 3.460 3.460 3.686 -0.226 RESID 89 (V): C 178.153 178.153 177.869 0.284 RESID 89 (V): CA 67.787 67.787 66.232 1.555 RESID 89 (V): CB 31.781 31.781 31.734 0.047 RESID 89 (V): H 8.651 8.651 8.370 0.281 RESID 90 (Q): N 117.370 117.370 119.269 -1.899 RESID 90 (Q): HA 3.946 3.946 3.919 0.027 RESID 90 (Q): C 179.230 179.230 178.977 0.253 RESID 90 (Q): CA 59.095 59.095 59.748 -0.653 RESID 90 (Q): CB 28.013 28.013 28.392 -0.379 RESID 90 (Q): H 7.920 7.920 8.651 -0.731 RESID 91 (R): N 119.216 119.216 118.024 1.192 RESID 91 (R): HA 3.935 3.935 4.033 -0.098 RESID 91 (R): C 178.845 178.845 178.798 0.047 RESID 91 (R): CA 59.041 59.041 59.558 -0.517 RESID 91 (R): CB 30.174 30.174 30.279 -0.105 RESID 91 (R): H 7.842 7.842 8.049 -0.207 RESID 92 (F): N 120.877 120.877 120.527 0.350 RESID 92 (F): HA 3.672 3.672 4.217 -0.545 RESID 92 (F): C 177.890 177.890 177.570 0.320 RESID 92 (F): CA 61.095 61.095 59.312 1.783 RESID 92 (F): CB 38.939 38.939 38.804 0.135 RESID 92 (F): H 8.154 8.154 8.463 -0.309 RESID 93 (Q): N 116.618 116.618 119.318 -2.700 RESID 93 (Q): HA 3.816 3.816 3.714 0.102 RESID 93 (Q): C 177.769 177.769 177.748 0.021 RESID 93 (Q): CA 57.915 57.915 58.312 -0.397 RESID 93 (Q): CB 28.344 28.344 28.654 -0.310 RESID 93 (Q): H 8.371 8.371 8.537 -0.166 RESID 94 (A): N 119.167 119.167 119.722 -0.555 RESID 94 (A): HA 4.081 4.081 3.977 0.104 RESID 94 (A): C 179.065 179.065 178.724 0.341 RESID 94 (A): CA 53.947 53.947 55.167 -1.220 RESID 94 (A): CB 18.723 18.723 18.620 0.103 RESID 94 (A): H 7.665 7.665 8.073 -0.408 RESID 95 (T): N 109.028 109.028 114.503 -5.475 RESID 95 (T): HA 4.022 4.022 4.338 -0.316 RESID 95 (T): C 175.022 175.022 175.966 -0.944 RESID 95 (T): CA 63.130 63.130 65.473 -2.343 RESID 95 (T): CB 69.716 69.716 69.729 -0.013 RESID 95 (T): H 7.414 7.414 7.930 -0.516 RESID 96 (Y): N 120.700 120.700 121.600 -0.900 RESID 96 (Y): HA 4.173 4.173 4.216 -0.043 RESID 96 (Y): C 175.758 175.758 177.635 -1.877 RESID 96 (Y): CA 58.662 58.662 60.325 -1.663 RESID 96 (Y): CB 38.425 38.425 37.170 1.255 RESID 96 (Y): H 7.593 7.593 8.118 -0.525 RESID 97 (N): N 118.895 118.895 117.366 1.529 RESID 97 (N): HA 4.495 4.495 4.422 0.073 RESID 97 (N): C 174.879 174.879 175.658 -0.779 RESID 97 (N): CA 53.038 53.038 55.305 -2.267 RESID 97 (N): CB 38.883 38.883 38.821 0.062 RESID 97 (N): H 7.880 7.880 8.287 -0.407 RESID 98 (N): N 118.142 118.142 114.179 3.963 RESID 98 (N): HA 4.517 4.517 4.669 -0.152 RESID 98 (N): C 175.242 175.242 173.394 1.848 RESID 98 (N): CA 53.241 53.241 53.385 -0.144 RESID 98 (N): CB 38.891 38.891 39.733 -0.842 RESID 98 (N): H 8.049 8.049 7.555 0.494 RESID 99 (A): N 123.158 123.158 119.965 3.193 RESID 99 (A): HA 4.221 4.221 4.059 0.162 RESID 99 (A): C 178.318 178.318 177.968 0.350 RESID 99 (A): CA 53.033 53.033 53.379 -0.346 RESID 99 (A): CB 19.190 19.190 16.816 2.374 RESID 99 (A): H 8.074 8.074 7.810 0.264 RESID 100 (T): N 111.603 111.603 108.419 3.184 RESID 100 (T): HA 4.185 4.185 4.189 -0.004 RESID 100 (T): C 175.165 175.165 174.757 0.408 RESID 100 (T): CA 62.241 62.241 61.996 0.245 RESID 100 (T): CB 69.704 69.704 69.229 0.475 RESID 100 (T): H 7.962 7.962 7.671 0.291 RESID 101 (E): N 121.750 121.750 117.478 4.272 RESID 101 (E): HA 4.189 4.189 3.878 0.311 RESID 101 (E): C 176.802 176.802 176.083 0.719 RESID 101 (E): CA 56.896 56.896 57.272 -0.376 RESID 101 (E): CB 30.091 30.091 26.666 3.425 RESID 101 (E): H 8.222 8.222 8.496 -0.275 RESID 102 (Q): N 119.603 119.603 118.823 0.780 RESID 102 (Q): HA 4.151 4.151 4.191 -0.040 RESID 102 (Q): C 176.318 176.318 174.927 1.391 RESID 102 (Q): CA 56.038 56.038 55.981 0.057 RESID 102 (Q): CB 29.479 29.479 27.945 1.534 RESID 102 (Q): H 8.223 8.223 7.892 0.331 RESID 103 (E): N 120.937 120.937 120.176 0.761 RESID 103 (E): HA 4.139 4.139 4.203 -0.064 RESID 103 (E): C 177.252 177.252 178.415 -1.163 RESID 103 (E): CA 57.052 57.052 56.950 0.102 RESID 103 (E): CB 30.312 30.312 30.625 -0.313 RESID 103 (E): H 8.300 8.300 8.168 0.132 RESID 104 (G): N 108.984 108.984 108.995 -0.011 RESID 104 (G): C 174.319 174.319 174.037 0.282 RESID 104 (G): CA 45.491 45.491 46.310 -0.819 RESID 104 (G): H 8.362 8.362 8.563 -0.201 RESID 105 (K): N 119.978 119.978 124.674 -4.696 RESID 105 (K): HA 4.265 4.265 3.352 0.913 RESID 105 (K): C 176.714 176.714 176.823 -0.109 RESID 105 (K): CA 56.271 56.271 55.678 0.593 RESID 105 (K): CB 33.275 33.275 30.736 2.539 RESID 105 (K): H 7.994 7.994 7.784 0.210 RESID 106 (T): N 114.432 114.432 115.564 -1.132 RESID 106 (T): HA 4.205 4.205 4.053 0.152 RESID 106 (T): C 174.055 174.055 176.098 -2.043 RESID 106 (T): CA 61.841 61.841 64.202 -2.361 RESID 106 (T): CB 69.768 69.768 69.071 0.697 RESID 106 (T): H 8.030 8.030 7.940 0.090 RESID 107 (Y): N 122.272 122.272 118.891 3.381 RESID 107 (Y): HA 4.506 4.506 4.750 -0.244 RESID 107 (Y): C 175.340 175.340 174.766 0.574 RESID 107 (Y): CA 57.651 57.651 56.015 1.636 RESID 107 (Y): CB 39.115 39.115 36.791 2.324 RESID 107 (Y): H 8.157 8.157 7.899 0.258 RESID 108 (I): N 123.219 123.219 120.353 2.866 RESID 108 (I): HA 3.988 3.988 4.380 -0.392 RESID 108 (I): C 175.857 175.857 174.186 1.671 RESID 108 (I): CA 60.583 60.583 59.966 0.617 RESID 108 (I): CB 39.016 39.016 41.770 -2.754 RESID 108 (I): H 8.039 8.039 7.238 0.801 RESID 109 (Q): N 124.364 124.364 122.360 2.004 RESID 109 (Q): HA 4.105 4.105 4.622 -0.517 RESID 109 (Q): C 176.494 176.494 174.959 1.535 RESID 109 (Q): CA 56.295 56.295 54.390 1.905 RESID 109 (Q): CB 29.114 29.114 30.807 -1.693 RESID 109 (Q): H 8.351 8.351 8.192 0.159 RESID 110 (G): N 110.412 110.412 107.148 3.264 RESID 110 (G): C 173.945 173.945 174.288 -0.343 RESID 110 (G): CA 45.280 45.280 45.135 0.145 RESID 110 (G): H 8.393 8.393 8.659 -0.266 RESID 111 (E): N 119.844 119.844 118.442 1.402 RESID 111 (E): HA 4.364 4.364 4.112 0.252 RESID 111 (E): C 176.835 176.835 174.395 2.440 RESID 111 (E): CA 56.102 56.102 57.555 -1.453 RESID 111 (E): CB 31.042 31.042 29.851 1.191 RESID 111 (E): H 8.048 8.048 8.074 -0.026 RESID 112 (T): N 115.918 115.918 110.431 5.487 RESID 112 (T): HA 4.542 4.542 4.712 -0.170 RESID 112 (T): C 173.604 173.604 173.127 0.477 RESID 112 (T): CA 59.839 59.839 59.911 -0.072 RESID 112 (T): CB 68.958 68.958 70.006 -1.048 RESID 112 (T): H 8.316 8.316 8.097 0.219 RESID 113 (P): HA 4.245 4.245 4.687 -0.442 RESID 113 (P): C 178.355 178.355 176.566 1.789 RESID 113 (P): CA 64.445 64.445 64.216 0.229 RESID 113 (P): CB 31.900 31.900 31.918 -0.018 RESID 114 (E): N 117.729 117.729 117.557 0.172 RESID 114 (E): HA 4.044 4.044 4.447 -0.403 RESID 114 (E): C 178.505 178.505 177.828 0.677 RESID 114 (E): CA 58.862 58.862 56.102 2.760 RESID 114 (E): CB 29.464 29.464 29.645 -0.180 RESID 114 (E): H 8.486 8.486 8.336 0.150 RESID 115 (Q): N 120.000 120.000 120.321 -0.321 RESID 115 (Q): HA 4.073 4.073 4.064 0.009 RESID 115 (Q): C 177.747 177.747 178.157 -0.410 RESID 115 (Q): CA 57.373 57.373 58.907 -1.534 RESID 115 (Q): CB 28.959 28.959 28.882 0.077 RESID 115 (Q): H 7.950 7.950 7.827 0.123 RESID 116 (A): N 123.137 123.137 121.049 2.088 RESID 116 (A): HA 4.054 4.054 4.048 0.006 RESID 116 (A): C 179.219 179.219 178.959 0.260 RESID 116 (A): CA 54.150 54.150 54.662 -0.512 RESID 116 (A): CB 18.688 18.688 18.284 0.404 RESID 116 (A): H 8.308 8.308 8.213 0.095 RESID 117 (N): N 115.870 115.870 117.070 -1.200 RESID 117 (N): HA 4.493 4.493 4.367 0.126 RESID 117 (N): C 176.252 176.252 177.396 -1.144 RESID 117 (N): CA 54.662 54.662 56.597 -1.935 RESID 117 (N): CB 38.772 38.772 38.168 0.604 RESID 117 (N): H 8.216 8.216 8.169 0.047 RESID 118 (A): N 121.741 121.741 121.605 0.136 RESID 118 (A): HA 4.086 4.086 4.140 -0.054 RESID 118 (A): C 179.153 179.153 179.828 -0.675 RESID 118 (A): CA 54.154 54.154 54.240 -0.086 RESID 118 (A): CB 18.741 18.741 18.182 0.559 RESID 118 (A): H 7.852 7.852 7.578 0.274 RESID 119 (R): N 117.528 117.528 119.252 -1.724 RESID 119 (R): HA 4.014 4.014 4.006 0.008 RESID 119 (R): C 177.593 177.593 178.473 -0.880 RESID 119 (R): CA 58.086 58.086 58.558 -0.472 RESID 119 (R): CB 30.387 30.387 29.920 0.467 RESID 119 (R): H 7.897 7.897 7.597 0.300 RESID 120 (Y): N 119.079 119.079 121.292 -2.213 RESID 120 (Y): HA 4.347 4.347 4.202 0.145 RESID 120 (Y): C 176.549 176.549 176.276 0.273 RESID 120 (Y): CA 59.157 59.157 61.178 -2.021 RESID 120 (Y): CB 38.425 38.425 38.948 -0.523 RESID 120 (Y): H 7.861 7.861 7.833 0.028 RESID 121 (L): N 120.192 120.192 112.829 7.363 RESID 121 (L): HA 4.036 4.036 4.696 -0.660 RESID 121 (L): C 178.076 178.076 175.492 2.584 RESID 121 (L): CA 55.859 55.859 54.176 1.683 RESID 121 (L): CB 42.330 42.330 43.467 -1.137 RESID 121 (L): H 7.906 7.906 7.545 0.361 RESID 122 (K): N 119.592 119.592 120.361 -0.769 RESID 122 (K): HA 4.107 4.107 4.202 -0.095 RESID 122 (K): C 177.076 177.076 176.509 0.567 RESID 122 (K): CA 57.162 57.162 56.849 0.313 RESID 122 (K): CB 32.829 32.829 32.054 0.774 RESID 122 (K): H 7.837 7.837 7.752 0.085 RESID 123 (R): N 120.579 120.579 123.892 -3.313 RESID 123 (R): HA 4.205 4.205 4.446 -0.241 RESID 123 (R): C 177.000 177.000 174.052 2.948 RESID 123 (R): CA 56.805 56.805 55.392 1.413 RESID 123 (R): CB 30.714 30.714 33.212 -2.498 RESID 123 (R): H 7.963 7.963 8.237 -0.274 RESID 124 (V): N 119.201 119.201 121.442 -2.241 RESID 124 (V): HA 3.972 3.972 4.443 -0.471 RESID 124 (V): C 177.109 177.109 176.090 1.019 RESID 124 (V): CA 62.807 62.807 61.352 1.455 RESID 124 (V): CB 32.573 32.573 31.583 0.990 RESID 124 (V): H 8.021 8.021 8.425 -0.404 RESID 125 (G): N 110.920 110.920 111.336 -0.416 RESID 125 (G): C 174.121 174.121 173.980 0.141 RESID 125 (G): CA 45.477 45.477 46.467 -0.990 RESID 125 (G): H 8.232 8.232 8.267 -0.035 RESID 126 (A): N 122.742 122.742 124.419 -1.677 RESID 126 (A): HA 4.200 4.200 4.521 -0.321 RESID 126 (A): C 177.835 177.835 176.878 0.957 RESID 126 (A): CA 52.604 52.604 51.852 0.752 RESID 126 (A): CB 19.365 19.365 21.179 -1.814 RESID 126 (A): H 7.975 7.975 8.568 -0.593 RESID 127 (A): N 121.841 121.841 120.710 1.131 RESID 127 (A): HA 4.167 4.167 3.954 0.213 RESID 127 (A): C 177.747 177.747 176.721 1.026 RESID 127 (A): CA 52.630 52.630 53.115 -0.485 RESID 127 (A): CB 19.223 19.223 17.685 1.538 RESID 127 (A): H 8.167 8.167 8.663 -0.496 RESID 128 (N): N 116.418 116.418 117.431 -1.013 RESID 128 (N): HA 4.583 4.583 4.826 -0.243 RESID 128 (N): C 175.131 175.131 172.552 2.579 RESID 128 (N): CA 53.322 53.322 53.135 0.187 RESID 128 (N): CB 38.847 38.847 40.315 -1.468 RESID 128 (N): H 8.215 8.215 8.424 -0.209 RESID 129 (N): N 118.026 118.026 121.761 -3.735 RESID 129 (N): HA 4.567 4.567 4.952 -0.385 RESID 129 (N): C 175.155 175.155 173.206 1.949 RESID 129 (N): CA 53.480 53.480 53.343 0.137 RESID 129 (N): CB 38.787 38.787 40.666 -1.879 RESID 129 (N): H 8.224 8.224 8.493 -0.269 RESID 130 (Q): N 119.026 119.026 119.809 -0.783 RESID 130 (Q): HA 4.185 4.185 4.539 -0.354 RESID 130 (Q): C 175.568 175.568 173.994 1.574 RESID 130 (Q): CA 56.182 56.182 55.535 0.647 RESID 130 (Q): CB 29.460 29.460 32.058 -2.598 RESID 130 (Q): H 8.218 8.218 8.280 -0.062 RESID 131 (N): N 119.416 119.416 119.323 0.093 RESID 131 (N): HA 4.878 4.878 5.156 -0.278 RESID 131 (N): C 173.421 173.421 173.721 -0.300 RESID 131 (N): CA 51.273 51.273 51.845 -0.572 RESID 131 (N): CB 38.907 38.907 39.736 -0.829 RESID 131 (N): H 8.350 8.350 8.667 -0.317 RESID 132 (P): HA 4.307 4.307 4.746 -0.439 RESID 132 (P): C 176.890 176.890 175.545 1.345 RESID 132 (P): CA 63.235 63.235 62.636 0.598 RESID 132 (P): CB 32.138 32.138 32.891 -0.753 RESID 133 (A): N 122.558 122.558 121.438 1.120 RESID 133 (A): HA 4.202 4.202 4.497 -0.295 RESID 133 (A): C 177.747 177.747 176.131 1.616 RESID 133 (A): CA 52.465 52.465 52.052 0.413 RESID 133 (A): CB 19.155 19.155 20.170 -1.015 RESID 133 (A): H 8.187 8.187 8.021 0.166 RESID 134 (A): N 122.193 122.193 121.758 0.435 RESID 134 (A): HA 4.163 4.163 4.408 -0.245 RESID 134 (A): C 177.953 177.953 175.451 2.502 RESID 134 (A): CA 52.725 52.725 52.050 0.675 RESID 134 (A): CB 19.312 19.312 19.549 -0.237 RESID 134 (A): H 8.038 8.038 7.711 0.327 RESID 135 (E): N 118.884 118.884 123.262 -4.378 RESID 135 (E): HA 4.136 4.136 4.687 -0.551 RESID 135 (E): C 176.274 176.274 175.229 1.045 RESID 135 (E): CA 56.686 56.686 56.262 0.424 RESID 135 (E): CB 30.476 30.476 29.886 0.590 RESID 135 (E): H 8.231 8.231 8.629 -0.398 RESID 136 (D): N 120.916 120.916 120.698 0.218 RESID 136 (D): HA 4.480 4.480 4.707 -0.227 RESID 136 (D): C 176.615 176.615 176.359 0.256 RESID 136 (D): CA 54.701 54.701 53.232 1.469 RESID 136 (D): CB 41.317 41.317 42.896 -1.579 RESID 136 (D): H 8.258 8.258 8.286 -0.028 RESID 137 (K): N 121.719 121.719 120.707 1.012 RESID 137 (K): HA 4.210 4.210 4.225 -0.015 RESID 137 (K): C 177.483 177.483 177.098 0.385 RESID 137 (K): CA 56.745 56.745 56.765 -0.020 RESID 137 (K): CB 32.522 32.522 31.142 1.380 RESID 137 (K): H 8.284 8.284 8.707 -0.423 RESID 138 (G): N 108.480 108.480 108.295 0.185 RESID 138 (G): C 174.154 174.154 173.830 0.324 RESID 138 (G): CA 45.663 45.663 44.645 1.018 RESID 138 (G): H 8.377 8.377 7.783 0.594 RESID 139 (A): N 122.732 122.732 121.979 0.753 RESID 139 (A): HA 4.300 4.300 4.629 -0.329 RESID 139 (A): C 178.164 178.164 177.477 0.687 RESID 139 (A): CA 52.793 52.793 51.899 0.894 RESID 139 (A): CB 19.354 19.354 20.295 -0.941 RESID 139 (A): H 8.006 8.006 7.663 0.343 RESID 140 (T): N 112.414 112.414 121.318 -8.904 RESID 140 (T): HA 4.285 4.285 4.236 0.049 RESID 140 (T): C 174.670 174.670 174.307 0.363 RESID 140 (T): CA 61.672 61.672 61.926 -0.254 RESID 140 (T): CB 69.764 69.764 67.745 2.019 RESID 140 (T): H 8.091 8.091 8.694 -0.603 RESID 141 (T): N 118.127 118.127 118.737 -0.610 RESID 141 (T): HA 4.538 4.538 4.173 0.365 RESID 141 (T): C 172.989 172.989 173.766 -0.777 RESID 141 (T): CA 59.935 59.935 62.594 -2.659 RESID 141 (T): CB 69.680 69.680 67.935 1.745 RESID 141 (T): H 8.135 8.135 8.094 0.041 RESID 142 (P): HA 4.305 4.305 4.219 0.086 RESID 142 (P): C 177.098 177.098 176.823 0.275 RESID 142 (P): CA 63.549 63.549 63.765 -0.216 RESID 142 (P): CB 32.102 32.102 32.004 0.098 RESID 143 (A): N 123.195 123.195 122.368 0.827 RESID 143 (A): HA 4.205 4.205 4.006 0.199 RESID 143 (A): C 178.307 178.307 177.719 0.588 RESID 143 (A): CA 52.886 52.886 52.358 0.528 RESID 143 (A): CB 19.282 19.282 17.282 2.000 RESID 143 (A): H 8.327 8.327 8.238 0.089 RESID 144 (S): N 114.303 114.303 113.279 1.024 RESID 144 (S): HA 4.324 4.324 4.262 0.062 RESID 144 (S): C 175.231 175.231 174.474 0.757 RESID 144 (S): CA 58.478 58.478 59.139 -0.660 RESID 144 (S): CB 63.893 63.893 63.787 0.106 RESID 144 (S): H 8.192 8.192 8.264 -0.072 RESID 145 (K): N 122.586 122.586 123.283 -0.697 RESID 145 (K): HA 4.175 4.175 4.518 -0.343 RESID 145 (K): C 177.331 177.331 175.082 2.249 RESID 145 (K): CA 57.218 57.218 55.930 1.288 RESID 145 (K): CB 32.760 32.760 33.040 -0.280 RESID 145 (K): H 8.343 8.343 8.420 -0.077 RESID 146 (E): N 120.369 120.369 121.722 -1.353 RESID 146 (E): HA 4.140 4.140 4.380 -0.240 RESID 146 (E): C 177.356 177.356 175.848 1.508 RESID 146 (E): CA 56.956 56.956 56.663 0.293 RESID 146 (E): CB 29.880 29.880 30.563 -0.683 RESID 146 (E): H 8.267 8.267 8.376 -0.109 RESID 147 (E): N 120.931 120.931 120.981 -0.050 RESID 147 (E): HA 4.119 4.119 4.565 -0.446 RESID 147 (E): C 177.176 177.176 175.553 1.623 RESID 147 (E): CA 57.401 57.401 55.943 1.458 RESID 147 (E): CB 30.145 30.145 30.475 -0.330 RESID 147 (E): H 8.237 8.237 8.391 -0.154 RESID 148 (A): N 123.637 123.637 123.025 0.612 RESID 148 (A): HA 4.163 4.163 4.361 -0.198 RESID 148 (A): C 178.562 178.562 177.048 1.514 RESID 148 (A): CA 53.382 53.382 51.975 1.407 RESID 148 (A): CB 18.897 18.897 19.162 -0.265 RESID 148 (A): H 8.167 8.167 8.347 -0.180 RESID 149 (K): N 118.968 118.968 121.081 -2.113 RESID 149 (K): HA 4.147 4.147 4.237 -0.090 RESID 149 (K): C 177.645 177.645 175.635 2.010 RESID 149 (K): CA 57.162 57.162 56.861 0.301 RESID 149 (K): CB 32.812 32.812 31.747 1.065 RESID 149 (K): H 8.048 8.048 7.847 0.201 RESID 150 (K): N 121.244 121.244 124.899 -3.655 RESID 150 (K): HA 4.147 4.147 4.520 -0.373 RESID 150 (K): C 177.582 177.582 175.127 2.455 RESID 150 (K): CA 57.401 57.401 55.614 1.788 RESID 150 (K): CB 32.994 32.994 34.970 -1.976 RESID 150 (K): H 8.131 8.131 8.414 -0.283 RESID 151 (S): N 115.843 115.843 116.377 -0.534 RESID 151 (S): HA 4.311 4.311 4.636 -0.325 RESID 151 (S): C 175.417 175.417 172.520 2.897 RESID 151 (S): CA 59.247 59.247 58.069 1.178 RESID 151 (S): CB 63.593 63.593 63.951 -0.358 RESID 151 (S): H 8.229 8.229 8.463 -0.234 RESID 152 (E): N 122.338 122.338 122.902 -0.564 RESID 152 (E): HA 4.144 4.144 5.113 -0.969 RESID 152 (E): C 177.135 177.135 174.736 2.399 RESID 152 (E): CA 57.430 57.430 55.653 1.777 RESID 152 (E): CB 30.208 30.208 31.856 -1.648 RESID 152 (E): H 8.312 8.312 8.631 -0.319 RESID 153 (A): N 123.058 123.058 123.087 -0.029 RESID 153 (A): HA 4.130 4.130 5.135 -1.005 RESID 153 (A): C 178.426 178.426 176.025 2.401 RESID 153 (A): CA 53.321 53.321 51.695 1.626 RESID 153 (A): CB 18.996 18.996 20.649 -1.653 RESID 153 (A): H 8.092 8.092 8.622 -0.530 RESID 154 (A): N 121.307 121.307 123.221 -1.914 RESID 154 (A): HA 4.150 4.150 4.352 -0.202 RESID 154 (A): C 178.483 178.483 178.202 0.281 RESID 154 (A): CA 53.174 53.174 51.728 1.446 RESID 154 (A): CB 19.013 19.013 19.264 -0.251 RESID 154 (A): H 8.013 8.013 8.372 -0.359 RESID 155 (A): N 121.517 121.517 123.157 -1.640 RESID 155 (A): HA 4.150 4.150 4.345 -0.195 RESID 155 (A): C 178.670 178.670 177.676 0.994 RESID 155 (A): CA 53.136 53.136 52.174 0.962 RESID 155 (A): CB 19.055 19.055 19.255 -0.200 RESID 155 (A): H 7.986 7.986 8.300 -0.314 RESID 156 (K): N 118.967 118.967 123.357 -4.390 RESID 156 (K): HA 4.123 4.123 4.211 -0.088 RESID 156 (K): C 177.120 177.120 177.280 -0.160 RESID 156 (K): CA 57.118 57.118 55.816 1.302 RESID 156 (K): CB 32.901 32.901 33.053 -0.152 RESID 156 (K): H 8.054 8.054 8.580 -0.526 RESID 157 (N): N 117.758 117.758 119.291 -1.533 RESID 157 (N): HA 4.500 4.500 4.254 0.246 RESID 157 (N): C 175.326 175.326 175.439 -0.113 RESID 157 (N): CA 54.458 54.458 54.725 -0.267 RESID 157 (N): CB 38.994 38.994 37.879 1.115 RESID 157 (N): H 8.207 8.207 8.350 -0.143 RESID 158 (A): N 123.238 123.238 123.660 -0.422 RESID 158 (A): HA 4.194 4.194 4.105 0.089 RESID 158 (A): C 178.494 178.494 176.664 1.830 RESID 158 (A): CA 53.028 53.028 52.800 0.229 RESID 158 (A): CB 19.069 19.069 18.608 0.462 RESID 158 (A): H 8.066 8.066 8.193 -0.127 RESID 159 (G): N 106.816 106.816 107.557 -0.741 RESID 159 (G): C 174.529 174.529 173.723 0.806 RESID 159 (G): CA 45.508 45.508 45.085 0.423 RESID 159 (G): H 8.262 8.262 8.340 -0.078 RESID 160 (K): N 119.667 119.667 123.663 -3.996 RESID 160 (K): HA 4.204 4.204 4.418 -0.213 RESID 160 (K): C 176.769 176.769 175.615 1.154 RESID 160 (K): CA 56.333 56.333 55.716 0.617 RESID 160 (K): CB 33.206 33.206 33.375 -0.169 RESID 160 (K): H 7.972 7.972 8.329 -0.357 RESID 161 (A): N 124.164 124.164 128.130 -3.966 RESID 161 (A): HA 4.204 4.204 4.326 -0.122 RESID 161 (A): C 177.692 177.692 177.595 0.097 RESID 161 (A): CA 52.607 52.607 52.827 -0.220 RESID 161 (A): CB 19.264 19.264 19.619 -0.355 RESID 161 (A): H 8.220 8.220 8.632 -0.412 RESID 162 (A): N 122.558 122.558 125.603 -3.045 RESID 162 (A): HA 4.196 4.196 4.420 -0.224 RESID 162 (A): C 178.479 178.479 178.159 0.320 RESID 162 (A): CA 52.814 52.814 52.406 0.408 RESID 162 (A): CB 19.324 19.324 19.331 -0.007 RESID 162 (A): H 8.145 8.145 8.744 -0.599 RESID 163 (G): N 107.088 107.088 107.106 -0.018 RESID 163 (G): C 174.176 174.176 173.654 0.522 RESID 163 (G): CA 45.398 45.398 44.427 0.971 RESID 163 (G): H 8.221 8.221 7.757 0.464 RESID 164 (K): N 119.914 119.914 120.994 -1.080 RESID 164 (K): HA 4.208 4.208 4.649 -0.441 RESID 164 (K): C 176.285 176.285 175.633 0.652 RESID 164 (K): CA 56.210 56.210 55.917 0.293 RESID 164 (K): CB 33.330 33.330 33.139 0.192 RESID 164 (K): H 7.985 7.985 8.293 -0.308 RESID 165 (A): N 124.487 124.487 127.640 -3.153 RESID 165 (A): HA 4.207 4.207 4.417 -0.210 RESID 165 (A): C 177.450 177.450 176.657 0.793 RESID 165 (A): CA 52.085 52.085 51.940 0.145 RESID 165 (A): CB 19.379 19.379 19.581 -0.202 RESID 165 (A): H 8.195 8.195 8.491 -0.296 RESID 166 (L): N 122.587 122.587 122.863 -0.276 RESID 166 (L): HA 4.490 4.490 4.593 -0.103 RESID 166 (L): C 175.557 175.557 174.733 0.824 RESID 166 (L): CA 52.863 52.863 53.508 -0.645 RESID 166 (L): CB 41.637 41.637 42.767 -1.130 RESID 166 (L): H 8.171 8.171 8.222 -0.051 RESID 167 (P): HA 4.329 4.329 4.671 -0.342 RESID 167 (P): C 177.120 177.120 176.485 0.635 RESID 167 (P): CA 62.975 62.975 62.680 0.295 RESID 167 (P): CB 32.288 32.288 32.157 0.131 RESID 168 (K): N 121.028 121.028 118.701 2.327 RESID 168 (K): HA 4.232 4.232 4.016 0.216 RESID 168 (K): C 177.186 177.186 175.377 1.809 RESID 168 (K): CA 56.533 56.533 57.136 -0.604 RESID 168 (K): CB 33.177 33.177 31.640 1.537 RESID 168 (K): H 8.407 8.407 8.331 0.076 RESID 169 (T): N 114.199 114.199 110.285 3.914 RESID 169 (T): HA 4.302 4.302 4.470 -0.168 RESID 169 (T): C 174.626 174.626 175.170 -0.544 RESID 169 (T): CA 61.484 61.484 61.673 -0.189 RESID 169 (T): CB 69.446 69.446 69.321 0.125 RESID 169 (T): H 8.066 8.066 8.114 -0.048 RESID 170 (S): N 117.128 117.128 122.391 -5.263 RESID 170 (S): HA 4.670 4.670 4.439 0.231 RESID 170 (S): C 174.275 174.275 174.718 -0.443 RESID 170 (S): CA 58.323 58.323 57.911 0.412 RESID 170 (S): CB 63.519 63.519 62.382 1.137 RESID 170 (S): H 8.252 8.252 8.922 -0.670 RESID 171 (A): N 125.482 125.482 124.156 1.326 RESID 171 (A): HA 4.238 4.238 4.196 0.042 RESID 171 (A): C 177.683 177.683 176.899 0.784 RESID 171 (A): CA 52.580 52.580 52.545 0.035 RESID 171 (A): CB 19.397 19.397 19.182 0.215 RESID 171 (A): H 8.256 8.256 7.597 0.659 RESID 172 (V): N 118.703 118.703 114.509 4.194 RESID 172 (V): HA 3.906 3.906 3.695 0.211 RESID 172 (V): C 176.077 176.077 175.535 0.542 RESID 172 (V): CA 62.194 62.194 62.654 -0.460 RESID 172 (V): CB 32.858 32.858 32.069 0.789 RESID 172 (V): H 7.944 7.944 7.587 0.357 RESID 173 (K): N 124.438 124.438 123.116 1.322 RESID 173 (K): C 176.175 176.175 176.419 -0.244 RESID 173 (K): CA 57.432 57.432 55.821 1.611 RESID 173 (K): CB 29.838 29.838 32.809 -2.971 RESID 173 (K): H 8.225 8.225 8.254 -0.029 N HA C CA CB H RESID 3 (D): -3.253 ----- 0.228 0.615 -0.447 0.214 RESID 4 (E): -0.649 -0.475 1.727 1.345 -0.469 -0.150 RESID 5 (A): -2.548 -0.208 1.319 0.263 -0.382 -0.047 RESID 6 (T): -3.254 -0.256 2.289 0.057 0.482 0.320 RESID 7 (D): -2.765 -0.166 0.781 0.072 -0.876 -0.107 RESID 8 (A): -3.560 -0.163 1.594 0.457 -0.702 -0.629 RESID 9 (A): -2.500 0.298 0.715 -0.923 1.145 -0.318 RESID 10 (R): -1.097 0.221 1.512 -0.294 3.704 -0.509 RESID 11 (N): -0.837 -0.129 0.229 -0.024 -0.162 0.052 RESID 12 (N): -3.775 -0.106 1.507 1.263 -1.721 -0.114 RESID 13 (D): -1.184 -0.091 0.856 -0.252 -0.407 -0.313 RESID 14 (G): -1.854 ----- 1.429 0.744 ----- 0.068 RESID 15 (A): -3.556 -0.063 1.594 2.424 -0.077 -0.203 RESID 16 (Y): 1.912 0.496 1.141 -2.535 1.887 -0.105 RESID 17 (Y): 2.388 -0.293 -0.337 -0.013 -2.152 -0.220 RESID 18 (L): 3.449 0.021 -0.421 -1.082 -0.036 -0.674 RESID 19 (Q): 5.737 0.259 1.493 -0.327 1.818 0.315 RESID 20 (T): 1.992 -0.380 1.233 0.358 0.351 -0.163 RESID 21 (Q): 4.111 0.253 1.191 -0.772 3.286 -0.093 RESID 22 (F): -1.024 0.319 -0.445 -2.232 0.486 0.157 RESID 23 (T): -3.092 0.761 1.125 -0.345 0.751 0.765 RESID 24 (N): -1.592 -0.028 1.272 -0.059 0.428 -0.326 RESID 25 (A): -4.613 -0.511 0.297 1.517 -1.480 0.094 RESID 26 (D): -3.174 0.036 0.852 -0.624 -0.302 -0.563 RESID 27 (K): 2.157 -0.157 1.895 0.396 0.545 -0.446 RESID 28 (V): 1.584 -1.356 0.544 1.753 -1.285 0.049 RESID 29 (N): -1.628 -0.236 1.650 -0.193 -0.930 -0.262 RESID 30 (E): 0.216 0.102 -0.443 0.217 1.301 -0.160 RESID 31 (Y): 0.375 0.029 1.043 1.068 0.465 -0.067 RESID 32 (L): -0.348 -0.120 1.311 0.179 -0.226 0.362 RESID 33 (A): 1.610 -0.006 0.988 0.357 -0.697 -0.242 RESID 34 (Q): -1.619 -0.120 -0.792 -0.663 -0.343 -0.312 RESID 35 (H): -4.517 0.404 -1.627 -0.852 -0.166 -0.705 RESID 36 (D): 0.649 -0.283 -0.841 1.714 3.100 -0.318 RESID 37 (G): -4.887 ----- 1.449 0.288 ----- 0.430 RESID 38 (E): 0.506 -0.056 0.526 0.653 0.329 0.234 RESID 39 (I): 1.324 -0.198 0.796 -0.924 0.135 -0.470 RESID 40 (R): -2.712 -0.067 0.496 1.322 -0.300 0.488 RESID 41 (A): -0.871 0.062 1.300 -0.125 0.031 -0.038 RESID 42 (E): -0.240 -0.050 1.614 1.062 0.008 -0.553 RESID 43 (A): 1.681 -0.345 -0.441 0.935 -1.553 0.556 RESID 44 (A): -5.642 -0.058 -1.221 -0.057 -0.583 0.131 RESID 45 (A): -4.408 -0.074 0.249 -1.701 0.088 -0.882 RESID 46 (D): 4.124 -0.127 0.193 -0.030 1.439 -0.096 RESID 47 (P): ----- -0.149 1.663 0.471 0.208 ----- RESID 48 (A): -0.414 0.008 1.541 0.177 -0.181 0.202 RESID 49 (V): 2.170 -0.454 -0.615 0.502 -0.196 0.055 RESID 50 (V): 1.177 -0.144 2.260 0.257 2.632 0.022 RESID 51 (A): -2.875 0.223 1.440 -0.195 0.102 -0.366 RESID 52 (A): 0.906 0.134 1.411 -0.063 0.006 -0.116 RESID 53 (K): 3.095 -0.184 -0.906 -0.959 -0.277 1.153 RESID 54 (A): -0.013 0.044 1.914 0.411 -0.828 -0.493 RESID 55 (A): -0.858 -0.221 0.974 1.335 -1.340 -0.320 RESID 56 (L): -0.542 -0.167 -0.142 -0.580 0.429 -0.367 RESID 57 (D): -2.326 -0.193 0.336 -0.065 0.053 0.327 RESID 58 (A): -0.989 -0.088 0.386 -0.526 -1.059 -0.080 RESID 59 (V): -1.216 0.005 0.353 0.121 0.563 -0.176 RESID 60 (E): 0.264 -0.111 0.852 -1.149 0.556 0.666 RESID 61 (G): 4.297 ----- 0.844 1.125 ----- 0.203 RESID 62 (G): 1.950 ----- -0.217 0.225 ----- 0.473 RESID 63 (S): -0.357 0.243 0.968 -0.396 0.178 0.352 RESID 64 (H): ----- 0.132 -1.367 -1.561 -1.207 ----- RESID 65 (N): -2.546 0.099 -0.746 -0.819 0.785 -0.442 RESID 66 (Y): -2.770 -0.613 -1.109 0.903 0.577 -0.243 RESID 67 (G): -1.122 ----- 1.278 0.390 ----- 0.500 RESID 68 (E): -0.267 0.006 0.495 -0.168 0.424 -0.098 RESID 69 (V): -1.000 -0.044 2.125 0.454 -0.040 -0.338 RESID 70 (K): 3.228 -0.000 -0.289 0.206 0.332 0.251 RESID 71 (A): -0.691 -0.001 1.418 0.038 -0.182 -0.071 RESID 72 (A): -2.313 0.076 1.832 0.078 -0.528 -0.294 RESID 73 (Y): -0.342 0.036 -1.868 -0.026 -0.599 -0.872 RESID 74 (E): 0.445 -0.451 0.481 -0.550 -0.693 -0.049 RESID 75 (A): -2.031 0.026 0.598 -0.067 -0.175 -0.354 RESID 76 (A): -1.143 -0.096 1.510 0.325 -1.100 -0.189 RESID 77 (F): -0.140 -0.449 -0.070 3.484 -0.542 0.457 RESID 78 (N): -1.206 0.333 0.303 0.040 0.546 0.157 RESID 79 (N): -2.646 -0.019 0.600 0.062 -0.105 -0.344 RESID 80 (A): 0.202 0.113 -0.139 0.031 1.150 -0.339 RESID 81 (F): -0.086 -0.647 -0.606 -0.336 -0.008 0.811 RESID 82 (N): -2.567 -0.204 0.356 -0.192 -0.248 -0.537 RESID 83 (A): -1.315 0.198 2.351 0.090 -0.239 -0.357 RESID 84 (V): 0.797 0.073 1.322 0.623 -0.432 0.404 RESID 85 (R): 0.881 -0.355 0.117 0.835 0.052 0.555 RESID 86 (N): -2.298 -0.125 0.508 0.115 -0.327 -0.711 RESID 87 (K): -0.323 0.133 0.705 0.732 -0.313 -0.506 RESID 88 (Y): 1.237 -0.291 0.621 1.038 -0.019 0.237 RESID 89 (V): 1.785 -0.226 0.284 1.555 0.047 0.281 RESID 90 (Q): -1.899 0.027 0.253 -0.653 -0.379 -0.731 RESID 91 (R): 1.192 -0.098 0.047 -0.517 -0.105 -0.207 RESID 92 (F): 0.350 -0.545 0.320 1.783 0.135 -0.309 RESID 93 (Q): -2.700 0.102 0.021 -0.397 -0.310 -0.166 RESID 94 (A): -0.555 0.104 0.341 -1.220 0.103 -0.408 RESID 95 (T): -5.475 -0.316 -0.944 -2.343 -0.013 -0.516 RESID 96 (Y): -0.900 -0.043 -1.877 -1.663 1.255 -0.525 RESID 97 (N): 1.529 0.073 -0.779 -2.267 0.062 -0.407 RESID 98 (N): 3.963 -0.152 1.848 -0.144 -0.842 0.494 RESID 99 (A): 3.193 0.162 0.350 -0.346 2.374 0.264 RESID 100 (T): 3.184 -0.004 0.408 0.245 0.475 0.291 RESID 101 (E): 4.272 0.311 0.719 -0.376 3.425 -0.275 RESID 102 (Q): 0.780 -0.040 1.391 0.057 1.534 0.331 RESID 103 (E): 0.761 -0.064 -1.163 0.102 -0.313 0.132 RESID 104 (G): -0.011 ----- 0.282 -0.819 ----- -0.201 RESID 105 (K): -4.696 0.913 -0.109 0.593 2.539 0.210 RESID 106 (T): -1.132 0.152 -2.043 -2.361 0.697 0.090 RESID 107 (Y): 3.381 -0.244 0.574 1.636 2.324 0.258 RESID 108 (I): 2.866 -0.392 1.671 0.617 -2.754 0.801 RESID 109 (Q): 2.004 -0.517 1.535 1.905 -1.693 0.159 RESID 110 (G): 3.264 ----- -0.343 0.145 ----- -0.266 RESID 111 (E): 1.402 0.252 2.440 -1.453 1.191 -0.026 RESID 112 (T): 5.487 -0.170 0.477 -0.072 -1.048 0.219 RESID 113 (P): ----- -0.442 1.789 0.229 -0.018 ----- RESID 114 (E): 0.172 -0.403 0.677 2.760 -0.180 0.150 RESID 115 (Q): -0.321 0.009 -0.410 -1.534 0.077 0.123 RESID 116 (A): 2.088 0.006 0.260 -0.512 0.404 0.095 RESID 117 (N): -1.200 0.126 -1.144 -1.935 0.604 0.047 RESID 118 (A): 0.136 -0.054 -0.675 -0.086 0.559 0.274 RESID 119 (R): -1.724 0.008 -0.880 -0.472 0.467 0.300 RESID 120 (Y): -2.213 0.145 0.273 -2.021 -0.523 0.028 RESID 121 (L): 7.363 -0.660 2.584 1.683 -1.137 0.361 RESID 122 (K): -0.769 -0.095 0.567 0.313 0.774 0.085 RESID 123 (R): -3.313 -0.241 2.948 1.413 -2.498 -0.274 RESID 124 (V): -2.241 -0.471 1.019 1.455 0.990 -0.404 RESID 125 (G): -0.416 ----- 0.141 -0.990 ----- -0.035 RESID 126 (A): -1.677 -0.321 0.957 0.752 -1.814 -0.593 RESID 127 (A): 1.131 0.213 1.026 -0.485 1.538 -0.496 RESID 128 (N): -1.013 -0.243 2.579 0.187 -1.468 -0.209 RESID 129 (N): -3.735 -0.385 1.949 0.137 -1.879 -0.269 RESID 130 (Q): -0.783 -0.354 1.574 0.647 -2.598 -0.062 RESID 131 (N): 0.093 -0.278 -0.300 -0.572 -0.829 -0.317 RESID 132 (P): ----- -0.439 1.345 0.598 -0.753 ----- RESID 133 (A): 1.120 -0.295 1.616 0.413 -1.015 0.166 RESID 134 (A): 0.435 -0.245 2.502 0.675 -0.237 0.327 RESID 135 (E): -4.378 -0.551 1.045 0.424 0.590 -0.398 RESID 136 (D): 0.218 -0.227 0.256 1.469 -1.579 -0.028 RESID 137 (K): 1.012 -0.015 0.385 -0.020 1.380 -0.423 RESID 138 (G): 0.185 ----- 0.324 1.018 ----- 0.594 RESID 139 (A): 0.753 -0.329 0.687 0.894 -0.941 0.343 RESID 140 (T): -8.904 0.049 0.363 -0.254 2.019 -0.603 RESID 141 (T): -0.610 0.365 -0.777 -2.659 1.745 0.041 RESID 142 (P): ----- 0.086 0.275 -0.216 0.098 ----- RESID 143 (A): 0.827 0.199 0.588 0.528 2.000 0.089 RESID 144 (S): 1.024 0.062 0.757 -0.660 0.106 -0.072 RESID 145 (K): -0.697 -0.343 2.249 1.288 -0.280 -0.077 RESID 146 (E): -1.353 -0.240 1.508 0.293 -0.683 -0.109 RESID 147 (E): -0.050 -0.446 1.623 1.458 -0.330 -0.154 RESID 148 (A): 0.612 -0.198 1.514 1.407 -0.265 -0.180 RESID 149 (K): -2.113 -0.090 2.010 0.301 1.065 0.201 RESID 150 (K): -3.655 -0.373 2.455 1.788 -1.976 -0.283 RESID 151 (S): -0.534 -0.325 2.897 1.178 -0.358 -0.234 RESID 152 (E): -0.564 -0.969 2.399 1.777 -1.648 -0.319 RESID 153 (A): -0.029 -1.005 2.401 1.626 -1.653 -0.530 RESID 154 (A): -1.914 -0.202 0.281 1.446 -0.251 -0.359 RESID 155 (A): -1.640 -0.195 0.994 0.962 -0.200 -0.314 RESID 156 (K): -4.390 -0.088 -0.160 1.302 -0.152 -0.526 RESID 157 (N): -1.533 0.246 -0.113 -0.267 1.115 -0.143 RESID 158 (A): -0.422 0.089 1.830 0.229 0.462 -0.127 RESID 159 (G): -0.741 ----- 0.806 0.423 ----- -0.078 RESID 160 (K): -3.996 -0.213 1.154 0.617 -0.169 -0.357 RESID 161 (A): -3.966 -0.122 0.097 -0.220 -0.355 -0.412 RESID 162 (A): -3.045 -0.224 0.320 0.408 -0.007 -0.599 RESID 163 (G): -0.018 ----- 0.522 0.971 ----- 0.464 RESID 164 (K): -1.080 -0.441 0.652 0.293 0.192 -0.308 RESID 165 (A): -3.153 -0.210 0.793 0.145 -0.202 -0.296 RESID 166 (L): -0.276 -0.103 0.824 -0.645 -1.130 -0.051 RESID 167 (P): ----- -0.342 0.635 0.295 0.131 ----- RESID 168 (K): 2.327 0.216 1.809 -0.604 1.537 0.076 RESID 169 (T): 3.914 -0.168 -0.544 -0.189 0.125 -0.048 RESID 170 (S): -5.263 0.231 -0.443 0.412 1.137 -0.670 RESID 171 (A): 1.326 0.042 0.784 0.035 0.215 0.659 RESID 172 (V): 4.194 0.211 0.542 -0.460 0.789 0.357 RESID 173 (K): 1.322 ----- -0.244 1.611 -2.971 -0.029 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 165 Average Difference: 0.440 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 180 Average Difference: 0.080 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 172 Average Difference: -0.651 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 172 Average Difference: -0.153 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 161 Average Difference: -0.018 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 165 Average Difference: 0.071 +/- 0.366 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 176.487 -2.872 RESID 2 (A): CA 51.931 51.931 53.154 -1.223 RESID 2 (A): CB 19.336 19.336 18.032 1.304 RESID 3 (D): N 119.221 119.221 119.024 0.197 RESID 3 (D): C 176.000 176.000 175.020 0.980 RESID 3 (D): CA 54.671 54.671 54.161 0.510 RESID 3 (D): CB 41.168 41.168 41.129 0.039 RESID 3 (D): H 8.604 8.604 8.305 0.299 RESID 4 (E): N 120.721 120.721 120.757 -0.036 RESID 4 (E): HA 4.141 4.141 4.457 -0.316 RESID 4 (E): C 176.725 176.725 174.677 2.048 RESID 4 (E): CA 57.192 57.192 56.954 0.238 RESID 4 (E): CB 30.124 30.124 30.412 -0.288 RESID 4 (E): H 8.524 8.524 8.251 0.273 RESID 5 (A): N 123.768 123.768 127.188 -3.420 RESID 5 (A): HA 4.244 4.244 4.988 -0.744 RESID 5 (A): C 178.450 178.450 176.410 2.040 RESID 5 (A): CA 52.881 52.881 51.392 1.489 RESID 5 (A): CB 19.174 19.174 21.110 -1.936 RESID 5 (A): H 8.381 8.381 8.658 -0.277 RESID 6 (T): N 112.206 112.206 112.307 -0.101 RESID 6 (T): HA 4.186 4.186 4.477 -0.291 RESID 6 (T): C 174.868 174.868 173.360 1.508 RESID 6 (T): CA 62.343 62.343 61.929 0.414 RESID 6 (T): CB 69.818 69.818 69.553 0.265 RESID 6 (T): H 7.993 7.993 8.169 -0.176 RESID 7 (D): N 121.490 121.490 121.911 -0.421 RESID 7 (D): HA 4.480 4.480 4.760 -0.280 RESID 7 (D): C 176.571 176.571 176.117 0.454 RESID 7 (D): CA 54.839 54.839 53.397 1.442 RESID 7 (D): CB 41.138 41.138 40.653 0.485 RESID 7 (D): H 8.213 8.213 8.161 0.052 RESID 8 (A): N 123.333 123.333 127.224 -3.891 RESID 8 (A): HA 4.162 4.162 4.186 -0.024 RESID 8 (A): C 178.131 178.131 176.444 1.687 RESID 8 (A): CA 53.132 53.132 53.483 -0.350 RESID 8 (A): CB 19.049 19.049 19.250 -0.201 RESID 8 (A): H 8.070 8.070 8.919 -0.849 RESID 9 (A): N 120.874 120.874 119.822 1.052 RESID 9 (A): HA 4.155 4.155 4.348 -0.193 RESID 9 (A): C 178.241 178.241 175.770 2.471 RESID 9 (A): CA 52.936 52.936 51.642 1.294 RESID 9 (A): CB 18.970 18.970 19.654 -0.684 RESID 9 (A): H 8.037 8.037 7.978 0.059 RESID 10 (R): N 118.211 118.211 120.072 -1.861 RESID 10 (R): HA 4.175 4.175 4.630 -0.455 RESID 10 (R): C 176.395 176.395 175.533 0.862 RESID 10 (R): CA 56.349 56.349 55.304 1.044 RESID 10 (R): CB 30.709 30.709 28.887 1.822 RESID 10 (R): H 7.934 7.934 8.489 -0.555 RESID 11 (N): N 118.115 118.115 119.815 -1.700 RESID 11 (N): HA 4.590 4.590 4.868 -0.278 RESID 11 (N): C 175.253 175.253 174.486 0.767 RESID 11 (N): CA 53.648 53.648 52.288 1.360 RESID 11 (N): CB 38.964 38.964 39.692 -0.728 RESID 11 (N): H 8.199 8.199 8.360 -0.161 RESID 12 (N): N 118.415 118.415 118.454 -0.039 RESID 12 (N): HA 4.585 4.585 4.620 -0.035 RESID 12 (N): C 175.165 175.165 174.220 0.945 RESID 12 (N): CA 53.604 53.604 53.260 0.344 RESID 12 (N): CB 38.813 38.813 38.636 0.177 RESID 12 (N): H 8.303 8.303 8.424 -0.121 RESID 13 (D): N 119.625 119.625 121.124 -1.499 RESID 13 (D): HA 4.481 4.481 4.742 -0.261 RESID 13 (D): C 177.044 177.044 175.992 1.052 RESID 13 (D): CA 54.761 54.761 53.362 1.399 RESID 13 (D): CB 41.221 41.221 42.563 -1.342 RESID 13 (D): H 8.192 8.192 8.482 -0.290 RESID 14 (G): N 108.182 108.182 107.027 1.155 RESID 14 (G): C 174.461 174.461 173.395 1.066 RESID 14 (G): CA 45.614 45.614 44.742 0.872 RESID 14 (G): H 8.268 8.268 8.114 0.154 RESID 15 (A): N 122.474 122.474 124.752 -2.278 RESID 15 (A): HA 4.128 4.128 4.491 -0.363 RESID 15 (A): C 177.988 177.988 176.287 1.701 RESID 15 (A): CA 52.704 52.704 51.146 1.558 RESID 15 (A): CB 19.039 19.039 19.383 -0.344 RESID 15 (A): H 7.961 7.961 7.825 0.136 RESID 16 (Y): N 118.223 118.223 123.927 -5.704 RESID 16 (Y): HA 4.315 4.315 4.471 -0.156 RESID 16 (Y): C 176.132 176.132 175.693 0.439 RESID 16 (Y): CA 58.709 58.709 54.702 4.007 RESID 16 (Y): CB 38.657 38.657 37.150 1.507 RESID 16 (Y): H 7.961 7.961 8.291 -0.330 RESID 17 (Y): N 119.362 119.362 121.545 -2.183 RESID 17 (Y): HA 4.322 4.322 4.159 0.163 RESID 17 (Y): C 175.747 175.747 174.542 1.205 RESID 17 (Y): CA 58.323 58.323 60.234 -1.911 RESID 17 (Y): CB 38.615 38.615 36.489 2.126 RESID 17 (Y): H 7.750 7.750 8.923 -1.173 RESID 18 (L): N 121.587 121.587 116.458 5.129 RESID 18 (L): HA 4.121 4.121 4.612 -0.491 RESID 18 (L): C 177.395 177.395 177.564 -0.169 RESID 18 (L): CA 55.495 55.495 54.666 0.828 RESID 18 (L): CB 42.395 42.395 44.132 -1.737 RESID 18 (L): H 7.776 7.776 8.043 -0.267 RESID 19 (Q): N 119.410 119.410 118.284 1.126 RESID 19 (Q): HA 4.178 4.178 4.112 0.066 RESID 19 (Q): C 176.571 176.571 176.503 0.068 RESID 19 (Q): CA 56.686 56.686 57.693 -1.007 RESID 19 (Q): CB 29.259 29.259 28.027 1.232 RESID 19 (Q): H 8.078 8.078 8.652 -0.574 RESID 20 (T): N 112.828 112.828 114.120 -1.292 RESID 20 (T): HA 4.152 4.152 4.443 -0.291 RESID 20 (T): C 174.703 174.703 173.727 0.976 RESID 20 (T): CA 62.225 62.225 62.234 -0.009 RESID 20 (T): CB 69.588 69.588 69.959 -0.371 RESID 20 (T): H 7.897 7.897 7.802 0.095 RESID 21 (Q): N 120.484 120.484 119.836 0.648 RESID 21 (Q): HA 4.145 4.145 3.968 0.177 RESID 21 (Q): C 175.747 175.747 173.915 1.832 RESID 21 (Q): CA 56.269 56.269 57.053 -0.784 RESID 21 (Q): CB 28.945 28.945 26.796 2.149 RESID 21 (Q): H 8.112 8.112 7.928 0.184 RESID 22 (F): N 119.271 119.271 123.615 -4.344 RESID 22 (F): HA 4.661 4.661 4.492 0.169 RESID 22 (F): C 176.274 176.274 174.526 1.748 RESID 22 (F): CA 57.622 57.622 58.589 -0.967 RESID 22 (F): CB 39.955 39.955 38.449 1.506 RESID 22 (F): H 8.001 8.001 8.380 -0.379 RESID 23 (T): N 114.028 114.028 120.388 -6.360 RESID 23 (T): HA 4.184 4.184 4.049 0.135 RESID 23 (T): C 174.659 174.659 173.584 1.075 RESID 23 (T): CA 62.125 62.125 60.377 1.748 RESID 23 (T): CB 69.587 69.587 70.426 -0.839 RESID 23 (T): H 8.236 8.236 7.742 0.494 RESID 24 (N): N 119.156 119.156 119.865 -0.709 RESID 24 (N): HA 4.595 4.595 4.519 0.076 RESID 24 (N): C 175.769 175.769 175.479 0.290 RESID 24 (N): CA 53.826 53.826 52.444 1.382 RESID 24 (N): CB 38.564 38.564 37.918 0.646 RESID 24 (N): H 8.284 8.284 8.592 -0.308 RESID 25 (A): N 122.503 122.503 125.552 -3.049 RESID 25 (A): HA 3.974 3.974 4.107 -0.133 RESID 25 (A): C 178.549 178.549 178.571 -0.022 RESID 25 (A): CA 54.516 54.516 54.293 0.223 RESID 25 (A): CB 18.887 18.887 19.310 -0.423 RESID 25 (A): H 8.131 8.131 8.037 0.094 RESID 26 (D): N 116.807 116.807 118.879 -2.072 RESID 26 (D): HA 4.348 4.348 4.366 -0.018 RESID 26 (D): C 178.736 178.736 178.031 0.705 RESID 26 (D): CA 56.785 56.785 57.679 -0.894 RESID 26 (D): CB 40.350 40.350 40.377 -0.027 RESID 26 (D): H 8.246 8.246 8.836 -0.590 RESID 27 (K): N 119.106 119.106 118.457 0.649 RESID 27 (K): HA 4.065 4.065 4.115 -0.050 RESID 27 (K): C 179.450 179.450 178.800 0.650 RESID 27 (K): CA 58.443 58.443 59.057 -0.614 RESID 27 (K): CB 32.115 32.115 32.051 0.064 RESID 27 (K): H 7.906 7.906 8.197 -0.291 RESID 28 (V): N 120.261 120.261 120.189 0.072 RESID 28 (V): HA 2.804 2.804 3.723 -0.919 RESID 28 (V): C 177.285 177.285 177.814 -0.529 RESID 28 (V): CA 65.637 65.637 66.133 -0.496 RESID 28 (V): CB 31.040 31.040 31.627 -0.587 RESID 28 (V): H 7.838 7.838 7.742 0.096 RESID 29 (N): N 117.992 117.992 117.748 0.244 RESID 29 (N): HA 4.314 4.314 4.381 -0.067 RESID 29 (N): C 178.845 178.845 177.504 1.341 RESID 29 (N): CA 56.448 56.448 56.434 0.014 RESID 29 (N): CB 37.787 37.787 38.484 -0.697 RESID 29 (N): H 8.139 8.139 8.464 -0.325 RESID 30 (E): N 121.014 121.014 120.603 0.411 RESID 30 (E): HA 4.055 4.055 3.924 0.131 RESID 30 (E): C 178.175 178.175 178.539 -0.364 RESID 30 (E): CA 59.604 59.604 59.366 0.238 RESID 30 (E): CB 29.761 29.761 29.420 0.341 RESID 30 (E): H 7.910 7.910 7.985 -0.075 RESID 31 (Y): N 121.437 121.437 120.868 0.569 RESID 31 (Y): HA 4.245 4.245 3.981 0.264 RESID 31 (Y): C 178.867 178.867 177.560 1.307 RESID 31 (Y): CA 61.653 61.653 61.557 0.096 RESID 31 (Y): CB 38.812 38.812 38.102 0.710 RESID 31 (Y): H 7.610 7.610 7.585 0.025 RESID 32 (L): N 118.315 118.315 116.757 1.558 RESID 32 (L): HA 3.659 3.659 4.017 -0.358 RESID 32 (L): C 180.153 180.153 178.101 2.052 RESID 32 (L): CA 57.725 57.725 56.923 0.802 RESID 32 (L): CB 41.548 41.548 41.494 0.054 RESID 32 (L): H 8.579 8.579 8.014 0.565 RESID 33 (A): N 121.314 121.314 121.125 0.189 RESID 33 (A): HA 4.114 4.114 4.265 -0.151 RESID 33 (A): C 181.548 181.548 179.629 1.919 RESID 33 (A): CA 55.039 55.039 53.833 1.206 RESID 33 (A): CB 17.734 17.734 19.557 -1.823 RESID 33 (A): H 7.953 7.953 7.815 0.138 RESID 34 (Q): N 117.231 117.231 116.275 0.956 RESID 34 (Q): HA 3.901 3.901 4.070 -0.169 RESID 34 (Q): C 177.615 177.615 176.651 0.964 RESID 34 (Q): CA 57.749 57.749 57.691 0.058 RESID 34 (Q): CB 28.378 28.378 28.766 -0.388 RESID 34 (Q): H 8.070 8.070 8.132 -0.062 RESID 35 (H): N 111.918 111.918 118.728 -6.810 RESID 35 (H): HA 4.732 4.732 4.834 -0.102 RESID 35 (H): C 173.934 173.934 174.573 -0.639 RESID 35 (H): CA 55.347 55.347 55.838 -0.491 RESID 35 (H): CB 28.086 28.086 31.791 -3.705 RESID 35 (H): H 7.256 7.256 8.132 -0.876 RESID 36 (D): N 121.473 121.473 120.693 0.780 RESID 36 (D): HA 4.121 4.121 4.413 -0.292 RESID 36 (D): C 177.164 177.164 178.230 -1.066 RESID 36 (D): CA 59.222 59.222 57.255 1.967 RESID 36 (D): CB 43.886 43.886 40.433 3.453 RESID 36 (D): H 7.094 7.094 7.755 -0.661 RESID 37 (G): N 103.875 103.875 108.725 -4.850 RESID 37 (G): C 177.395 177.395 175.721 1.674 RESID 37 (G): CA 47.485 47.485 47.247 0.238 RESID 37 (G): H 8.736 8.736 8.630 0.106 RESID 38 (E): N 122.558 122.558 121.514 1.044 RESID 38 (E): HA 4.074 4.074 3.948 0.126 RESID 38 (E): C 179.417 179.417 178.655 0.762 RESID 38 (E): CA 59.354 59.354 58.665 0.689 RESID 38 (E): CB 29.799 29.799 28.964 0.835 RESID 38 (E): H 7.783 7.783 7.950 -0.167 RESID 39 (I): N 121.413 121.413 119.479 1.934 RESID 39 (I): HA 3.246 3.246 3.540 -0.294 RESID 39 (I): C 178.417 178.417 177.970 0.447 RESID 39 (I): CA 65.046 65.046 64.964 0.082 RESID 39 (I): CB 37.715 37.715 37.564 0.151 RESID 39 (I): H 8.047 8.047 7.948 0.099 RESID 40 (R): N 117.064 117.064 120.627 -3.563 RESID 40 (R): HA 3.969 3.969 3.828 0.141 RESID 40 (R): C 179.021 179.021 178.462 0.559 RESID 40 (R): CA 60.849 60.849 59.676 1.173 RESID 40 (R): CB 29.979 29.979 30.073 -0.094 RESID 40 (R): H 8.510 8.510 8.282 0.228 RESID 41 (A): N 120.884 120.884 120.929 -0.045 RESID 41 (A): HA 4.117 4.117 4.059 0.058 RESID 41 (A): C 180.823 180.823 179.583 1.240 RESID 41 (A): CA 55.068 55.068 54.954 0.114 RESID 41 (A): CB 18.045 18.045 18.001 0.044 RESID 41 (A): H 7.915 7.915 8.038 -0.123 RESID 42 (E): N 118.623 118.623 119.753 -1.130 RESID 42 (E): HA 4.024 4.024 3.941 0.083 RESID 42 (E): C 180.285 180.285 178.648 1.637 RESID 42 (E): CA 59.843 59.843 59.097 0.746 RESID 42 (E): CB 29.767 29.767 29.337 0.430 RESID 42 (E): H 7.933 7.933 8.263 -0.330 RESID 43 (A): N 122.509 122.509 119.734 2.775 RESID 43 (A): HA 3.763 3.763 4.117 -0.354 RESID 43 (A): C 178.357 178.357 178.838 -0.481 RESID 43 (A): CA 55.406 55.406 54.458 0.948 RESID 43 (A): CB 17.269 17.269 18.650 -1.381 RESID 43 (A): H 8.434 8.434 7.814 0.620 RESID 44 (A): N 114.523 114.523 118.565 -4.042 RESID 44 (A): HA 4.188 4.188 4.217 -0.029 RESID 44 (A): C 177.416 177.416 177.930 -0.514 RESID 44 (A): CA 53.799 53.799 53.405 0.394 RESID 44 (A): CB 18.670 18.670 19.166 -0.496 RESID 44 (A): H 7.932 7.932 7.686 0.246 RESID 45 (A): N 115.713 115.713 119.416 -3.703 RESID 45 (A): HA 4.235 4.235 4.350 -0.115 RESID 45 (A): C 177.641 177.641 177.045 0.596 RESID 45 (A): CA 51.118 51.118 51.840 -0.722 RESID 45 (A): CB 19.204 19.204 19.740 -0.536 RESID 45 (A): H 7.090 7.090 7.544 -0.454 RESID 46 (D): N 123.519 123.519 120.461 3.058 RESID 46 (D): HA 4.644 4.644 4.727 -0.083 RESID 46 (D): C 175.984 175.984 176.107 -0.123 RESID 46 (D): CA 52.811 52.811 53.057 -0.246 RESID 46 (D): CB 43.436 43.436 42.614 0.822 RESID 46 (D): H 7.418 7.418 7.467 -0.049 RESID 47 (P): HA 4.119 4.119 4.295 -0.176 RESID 47 (P): C 179.417 179.417 177.865 1.552 RESID 47 (P): CA 65.717 65.717 65.516 0.201 RESID 47 (P): CB 32.289 32.289 32.078 0.212 RESID 48 (A): N 119.935 119.935 119.150 0.785 RESID 48 (A): HA 4.208 4.208 4.159 0.049 RESID 48 (A): C 181.410 181.410 179.618 1.792 RESID 48 (A): CA 55.188 55.188 54.839 0.349 RESID 48 (A): CB 18.165 18.165 18.534 -0.368 RESID 48 (A): H 8.562 8.562 8.352 0.210 RESID 49 (V): N 121.702 121.702 119.455 2.247 RESID 49 (V): HA 3.459 3.459 3.766 -0.307 RESID 49 (V): C 177.604 177.604 178.088 -0.484 RESID 49 (V): CA 66.655 66.655 66.407 0.248 RESID 49 (V): CB 31.400 31.400 31.639 -0.239 RESID 49 (V): H 7.719 7.719 7.674 0.045 RESID 50 (V): N 120.070 120.070 118.006 2.064 RESID 50 (V): HA 3.598 3.598 3.734 -0.136 RESID 50 (V): C 180.131 180.131 177.818 2.313 RESID 50 (V): CA 66.686 66.686 66.669 0.017 RESID 50 (V): CB 32.437 32.437 30.960 1.477 RESID 50 (V): H 8.386 8.386 8.224 0.162 RESID 51 (A): N 120.237 120.237 122.811 -2.574 RESID 51 (A): HA 4.183 4.183 3.989 0.194 RESID 51 (A): C 180.713 180.713 179.081 1.632 RESID 51 (A): CA 55.171 55.171 55.230 -0.059 RESID 51 (A): CB 18.139 18.139 18.351 -0.211 RESID 51 (A): H 7.875 7.875 8.333 -0.458 RESID 52 (A): N 121.575 121.575 120.972 0.603 RESID 52 (A): HA 4.192 4.192 4.128 0.064 RESID 52 (A): C 181.021 181.021 179.802 1.219 RESID 52 (A): CA 54.992 54.992 55.227 -0.235 RESID 52 (A): CB 18.272 18.272 18.292 -0.020 RESID 52 (A): H 7.869 7.869 8.175 -0.306 RESID 53 (K): N 122.648 122.648 119.780 2.868 RESID 53 (K): HA 3.598 3.598 4.012 -0.414 RESID 53 (K): C 177.472 177.472 178.628 -1.156 RESID 53 (K): CA 57.958 57.958 58.761 -0.803 RESID 53 (K): CB 32.140 32.140 32.380 -0.241 RESID 53 (K): H 9.412 9.412 8.385 1.027 RESID 54 (A): N 120.764 120.764 121.206 -0.442 RESID 54 (A): HA 4.112 4.112 3.989 0.123 RESID 54 (A): C 181.109 181.109 179.474 1.635 RESID 54 (A): CA 55.138 55.138 54.986 0.152 RESID 54 (A): CB 17.587 17.587 18.447 -0.860 RESID 54 (A): H 7.955 7.955 8.046 -0.091 RESID 55 (A): N 118.857 118.857 121.132 -2.275 RESID 55 (A): HA 4.028 4.028 4.056 -0.028 RESID 55 (A): C 179.977 179.977 180.091 -0.114 RESID 55 (A): CA 54.770 54.770 54.745 0.025 RESID 55 (A): CB 17.872 17.872 18.337 -0.465 RESID 55 (A): H 7.454 7.454 8.153 -0.699 RESID 56 (L): N 119.374 119.374 120.567 -1.193 RESID 56 (L): HA 3.925 3.925 4.021 -0.096 RESID 56 (L): C 178.560 178.560 179.607 -1.047 RESID 56 (L): CA 57.096 57.096 57.590 -0.494 RESID 56 (L): CB 42.435 42.435 41.760 0.675 RESID 56 (L): H 7.444 7.444 8.386 -0.942 RESID 57 (D): N 117.939 117.939 119.135 -1.196 RESID 57 (D): HA 4.269 4.269 4.585 -0.316 RESID 57 (D): C 177.197 177.197 177.193 0.004 RESID 57 (D): CA 56.512 56.512 56.551 -0.039 RESID 57 (D): CB 40.248 40.248 41.078 -0.830 RESID 57 (D): H 8.571 8.571 8.276 0.295 RESID 58 (A): N 118.195 118.195 119.992 -1.797 RESID 58 (A): HA 4.289 4.289 4.578 -0.289 RESID 58 (A): C 177.791 177.791 177.615 0.176 RESID 58 (A): CA 52.388 52.388 52.197 0.191 RESID 58 (A): CB 19.512 19.512 20.735 -1.224 RESID 58 (A): H 7.130 7.130 7.457 -0.327 RESID 59 (V): N 116.828 116.828 118.639 -1.811 RESID 59 (V): HA 4.257 4.257 4.382 -0.125 RESID 59 (V): C 175.121 175.121 174.748 0.373 RESID 59 (V): CA 61.509 61.509 61.133 0.376 RESID 59 (V): CB 33.248 33.248 31.690 1.558 RESID 59 (V): H 7.439 7.439 7.789 -0.350 RESID 60 (E): N 123.427 123.427 122.640 0.787 RESID 60 (E): HA 4.213 4.213 4.620 -0.407 RESID 60 (E): C 178.076 178.076 177.246 0.830 RESID 60 (E): CA 56.537 56.537 55.476 1.061 RESID 60 (E): CB 30.744 30.744 30.781 -0.037 RESID 60 (E): H 8.357 8.357 8.004 0.353 RESID 61 (G): N 110.054 110.054 106.451 3.603 RESID 61 (G): C 175.055 175.055 174.247 0.808 RESID 61 (G): CA 46.225 46.225 45.506 0.719 RESID 61 (G): H 8.602 8.602 8.441 0.161 RESID 62 (G): N 108.000 108.000 106.533 1.467 RESID 62 (G): C 174.824 174.824 175.714 -0.890 RESID 62 (G): CA 45.087 45.087 44.697 0.390 RESID 62 (G): H 7.848 7.848 6.915 0.933 RESID 63 (S): N 114.523 114.523 118.390 -3.867 RESID 63 (S): HA 4.418 4.418 4.251 0.167 RESID 63 (S): C 176.780 176.780 174.808 1.972 RESID 63 (S): CA 58.663 58.663 59.687 -1.024 RESID 63 (S): CB 64.310 64.310 62.182 2.128 RESID 63 (S): H 7.806 7.806 7.917 -0.111 RESID 64 (H): HA 4.446 4.446 4.117 0.329 RESID 64 (H): C 175.604 175.604 175.844 -0.240 RESID 64 (H): CA 58.333 58.333 60.031 -1.698 RESID 64 (H): CB 28.833 28.833 28.321 0.512 RESID 65 (N): N 114.784 114.784 118.976 -4.192 RESID 65 (N): HA 4.789 4.789 4.579 0.210 RESID 65 (N): C 175.329 175.329 176.745 -1.416 RESID 65 (N): CA 53.019 53.019 55.007 -1.988 RESID 65 (N): CB 38.141 38.141 38.165 -0.024 RESID 65 (N): H 8.389 8.389 8.482 -0.093 RESID 66 (Y): N 120.287 120.287 121.254 -0.967 RESID 66 (Y): HA 3.748 3.748 4.391 -0.643 RESID 66 (Y): C 176.527 176.527 177.838 -1.311 RESID 66 (Y): CA 62.672 62.672 60.734 1.938 RESID 66 (Y): CB 38.904 38.904 37.799 1.105 RESID 66 (Y): H 7.662 7.662 8.312 -0.650 RESID 67 (G): N 103.685 103.685 104.667 -0.982 RESID 67 (G): C 177.252 177.252 176.051 1.201 RESID 67 (G): CA 47.363 47.363 46.963 0.400 RESID 67 (G): H 8.668 8.668 8.060 0.608 RESID 68 (E): N 121.489 121.489 122.397 -0.908 RESID 68 (E): HA 4.047 4.047 4.150 -0.103 RESID 68 (E): C 179.516 179.516 178.889 0.627 RESID 68 (E): CA 59.342 59.342 59.359 -0.017 RESID 68 (E): CB 29.630 29.630 29.565 0.065 RESID 68 (E): H 7.883 7.883 7.551 0.332 RESID 69 (V): N 119.841 119.841 120.658 -0.817 RESID 69 (V): HA 3.759 3.759 3.830 -0.071 RESID 69 (V): C 179.768 179.768 177.817 1.951 RESID 69 (V): CA 65.695 65.695 65.597 0.098 RESID 69 (V): CB 31.470 31.470 31.562 -0.092 RESID 69 (V): H 7.784 7.784 8.356 -0.572 RESID 70 (K): N 123.640 123.640 120.654 2.986 RESID 70 (K): HA 3.869 3.869 3.933 -0.064 RESID 70 (K): C 178.263 178.263 178.418 -0.155 RESID 70 (K): CA 60.013 60.013 59.736 0.277 RESID 70 (K): CB 32.220 32.220 31.920 0.300 RESID 70 (K): H 8.674 8.674 8.231 0.443 RESID 71 (A): N 120.115 120.115 121.473 -1.358 RESID 71 (A): HA 4.108 4.108 3.960 0.148 RESID 71 (A): C 181.044 181.044 179.424 1.620 RESID 71 (A): CA 55.051 55.051 55.102 -0.051 RESID 71 (A): CB 17.915 17.915 18.225 -0.310 RESID 71 (A): H 7.993 7.993 8.001 -0.008 RESID 72 (A): N 120.161 120.161 121.463 -1.302 RESID 72 (A): HA 4.127 4.127 4.018 0.109 RESID 72 (A): C 181.120 181.120 179.151 1.969 RESID 72 (A): CA 54.873 54.873 55.004 -0.131 RESID 72 (A): CB 17.974 17.974 18.150 -0.176 RESID 72 (A): H 7.849 7.849 8.319 -0.470 RESID 73 (Y): N 120.300 120.300 120.384 -0.084 RESID 73 (Y): HA 4.152 4.152 4.090 0.062 RESID 73 (Y): C 176.011 176.011 177.952 -1.941 RESID 73 (Y): CA 61.419 61.419 62.044 -0.625 RESID 73 (Y): CB 37.911 37.911 38.532 -0.621 RESID 73 (Y): H 7.766 7.766 8.387 -0.621 RESID 74 (E): N 118.837 118.837 118.727 0.110 RESID 74 (E): HA 3.505 3.505 3.825 -0.320 RESID 74 (E): C 179.329 179.329 178.973 0.356 RESID 74 (E): CA 59.521 59.521 59.721 -0.200 RESID 74 (E): CB 28.934 28.934 29.623 -0.690 RESID 74 (E): H 8.403 8.403 8.483 -0.080 RESID 75 (A): N 119.568 119.568 121.948 -2.380 RESID 75 (A): HA 4.102 4.102 4.086 0.016 RESID 75 (A): C 180.230 180.230 179.596 0.634 RESID 75 (A): CA 55.079 55.079 55.258 -0.179 RESID 75 (A): CB 17.973 17.973 18.166 -0.193 RESID 75 (A): H 8.164 8.164 8.205 -0.041 RESID 76 (A): N 120.251 120.251 121.562 -1.311 RESID 76 (A): HA 4.019 4.019 3.977 0.042 RESID 76 (A): C 180.922 180.922 179.145 1.777 RESID 76 (A): CA 55.079 55.079 54.851 0.228 RESID 76 (A): CB 17.210 17.210 18.519 -1.309 RESID 76 (A): H 7.789 7.789 8.255 -0.466 RESID 77 (F): N 119.554 119.554 120.090 -0.536 RESID 77 (F): HA 3.708 3.708 3.914 -0.206 RESID 77 (F): C 176.659 176.659 176.897 -0.238 RESID 77 (F): CA 62.432 62.432 61.880 0.552 RESID 77 (F): CB 38.440 38.440 39.112 -0.672 RESID 77 (F): H 8.973 8.973 8.545 0.428 RESID 78 (N): N 117.251 117.251 117.437 -0.186 RESID 78 (N): HA 4.269 4.269 4.269 0.000 RESID 78 (N): C 177.890 177.890 177.422 0.468 RESID 78 (N): CA 56.710 56.710 56.270 0.440 RESID 78 (N): CB 38.200 38.200 38.078 0.122 RESID 78 (N): H 8.570 8.570 8.492 0.078 RESID 79 (N): N 116.886 116.886 119.952 -3.066 RESID 79 (N): HA 4.403 4.403 4.276 0.127 RESID 79 (N): C 177.944 177.944 176.972 0.972 RESID 79 (N): CA 56.388 56.388 56.668 -0.280 RESID 79 (N): CB 38.474 38.474 38.352 0.122 RESID 79 (N): H 8.024 8.024 8.540 -0.515 RESID 80 (A): N 122.968 122.968 122.489 0.479 RESID 80 (A): HA 4.150 4.150 3.931 0.219 RESID 80 (A): C 179.021 179.021 179.231 -0.210 RESID 80 (A): CA 55.167 55.167 55.138 0.029 RESID 80 (A): CB 19.622 19.622 18.274 1.348 RESID 80 (A): H 7.822 7.822 8.080 -0.258 RESID 81 (F): N 118.985 118.985 119.409 -0.424 RESID 81 (F): HA 3.524 3.524 3.951 -0.427 RESID 81 (F): C 176.967 176.967 177.422 -0.455 RESID 81 (F): CA 61.517 61.517 60.328 1.189 RESID 81 (F): CB 39.290 39.290 38.593 0.698 RESID 81 (F): H 9.153 9.153 8.105 1.048 RESID 82 (N): N 115.838 115.838 117.241 -1.403 RESID 82 (N): HA 4.117 4.117 3.850 0.267 RESID 82 (N): C 177.549 177.549 177.136 0.413 RESID 82 (N): CA 56.567 56.567 56.159 0.408 RESID 82 (N): CB 38.339 38.339 38.515 -0.176 RESID 82 (N): H 8.107 8.107 8.393 -0.286 RESID 83 (A): N 121.943 121.943 123.385 -1.442 RESID 83 (A): HA 4.124 4.124 3.982 0.142 RESID 83 (A): C 181.340 181.340 179.209 2.131 RESID 83 (A): CA 55.554 55.554 55.165 0.389 RESID 83 (A): CB 18.162 18.162 18.438 -0.276 RESID 83 (A): H 7.657 7.657 8.054 -0.397 RESID 84 (V): N 120.288 120.288 120.117 0.171 RESID 84 (V): HA 3.581 3.581 3.680 -0.099 RESID 84 (V): C 178.747 178.747 177.202 1.545 RESID 84 (V): CA 66.871 66.871 65.421 1.450 RESID 84 (V): CB 31.289 31.289 31.483 -0.194 RESID 84 (V): H 8.543 8.543 8.165 0.378 RESID 85 (R): N 120.392 120.392 119.101 1.291 RESID 85 (R): HA 3.524 3.524 3.678 -0.154 RESID 85 (R): C 178.340 178.340 178.121 0.219 RESID 85 (R): CA 60.834 60.834 60.184 0.650 RESID 85 (R): CB 29.877 29.877 29.464 0.413 RESID 85 (R): H 8.720 8.720 8.114 0.606 RESID 86 (N): N 115.109 115.109 118.202 -3.093 RESID 86 (N): HA 4.349 4.349 4.363 -0.014 RESID 86 (N): C 177.923 177.923 177.453 0.470 RESID 86 (N): CA 56.539 56.539 56.877 -0.338 RESID 86 (N): CB 38.013 38.013 38.480 -0.466 RESID 86 (N): H 7.892 7.892 8.265 -0.373 RESID 87 (K): N 120.739 120.739 120.995 -0.256 RESID 87 (K): HA 4.061 4.061 3.902 0.159 RESID 87 (K): C 179.724 179.724 179.001 0.723 RESID 87 (K): CA 59.869 59.869 59.744 0.125 RESID 87 (K): CB 31.714 31.714 32.468 -0.754 RESID 87 (K): H 7.687 7.687 8.105 -0.418 RESID 88 (Y): N 120.461 120.461 118.527 1.934 RESID 88 (Y): HA 3.998 3.998 4.068 -0.070 RESID 88 (Y): C 178.911 178.911 177.838 1.073 RESID 88 (Y): CA 62.794 62.794 62.023 0.771 RESID 88 (Y): CB 38.270 38.270 37.983 0.287 RESID 88 (Y): H 8.418 8.418 8.636 -0.218 RESID 89 (V): N 120.906 120.906 118.618 2.288 RESID 89 (V): HA 3.460 3.460 3.537 -0.077 RESID 89 (V): C 178.153 178.153 177.861 0.292 RESID 89 (V): CA 67.787 67.787 66.439 1.348 RESID 89 (V): CB 31.781 31.781 31.691 0.090 RESID 89 (V): H 8.651 8.651 7.986 0.665 RESID 90 (Q): N 117.370 117.370 118.981 -1.611 RESID 90 (Q): HA 3.946 3.946 3.934 0.012 RESID 90 (Q): C 179.230 179.230 178.709 0.521 RESID 90 (Q): CA 59.095 59.095 59.144 -0.049 RESID 90 (Q): CB 28.013 28.013 28.072 -0.059 RESID 90 (Q): H 7.920 7.920 8.549 -0.629 RESID 91 (R): N 119.216 119.216 120.088 -0.872 RESID 91 (R): HA 3.935 3.935 3.924 0.011 RESID 91 (R): C 178.845 178.845 178.571 0.274 RESID 91 (R): CA 59.041 59.041 59.819 -0.778 RESID 91 (R): CB 30.174 30.174 30.104 0.070 RESID 91 (R): H 7.842 7.842 8.112 -0.270 RESID 92 (F): N 120.877 120.877 120.748 0.129 RESID 92 (F): HA 3.672 3.672 3.911 -0.239 RESID 92 (F): C 177.890 177.890 177.128 0.762 RESID 92 (F): CA 61.095 61.095 60.775 0.320 RESID 92 (F): CB 38.939 38.939 38.356 0.583 RESID 92 (F): H 8.154 8.154 8.596 -0.442 RESID 93 (Q): N 116.618 116.618 118.262 -1.644 RESID 93 (Q): HA 3.816 3.816 3.598 0.218 RESID 93 (Q): C 177.769 177.769 178.609 -0.840 RESID 93 (Q): CA 57.915 57.915 58.627 -0.712 RESID 93 (Q): CB 28.344 28.344 28.643 -0.299 RESID 93 (Q): H 8.371 8.371 8.440 -0.069 RESID 94 (A): N 119.167 119.167 122.072 -2.905 RESID 94 (A): HA 4.081 4.081 4.311 -0.230 RESID 94 (A): C 179.065 179.065 179.825 -0.760 RESID 94 (A): CA 53.947 53.947 54.717 -0.770 RESID 94 (A): CB 18.723 18.723 18.630 0.094 RESID 94 (A): H 7.665 7.665 7.804 -0.139 RESID 95 (T): N 109.028 109.028 114.454 -5.426 RESID 95 (T): HA 4.022 4.022 4.158 -0.136 RESID 95 (T): C 175.022 175.022 175.674 -0.652 RESID 95 (T): CA 63.130 63.130 65.785 -2.655 RESID 95 (T): CB 69.716 69.716 69.095 0.621 RESID 95 (T): H 7.414 7.414 8.376 -0.962 RESID 96 (Y): N 120.700 120.700 118.721 1.979 RESID 96 (Y): HA 4.173 4.173 4.628 -0.455 RESID 96 (Y): C 175.758 175.758 174.835 0.923 RESID 96 (Y): CA 58.662 58.662 57.185 1.476 RESID 96 (Y): CB 38.425 38.425 37.893 0.532 RESID 96 (Y): H 7.593 7.593 7.509 0.084 RESID 97 (N): N 118.895 118.895 117.798 1.097 RESID 97 (N): HA 4.495 4.495 4.703 -0.208 RESID 97 (N): C 174.879 174.879 176.088 -1.209 RESID 97 (N): CA 53.038 53.038 53.974 -0.937 RESID 97 (N): CB 38.883 38.883 39.291 -0.408 RESID 97 (N): H 7.880 7.880 7.660 0.220 RESID 98 (N): N 118.142 118.142 119.700 -1.558 RESID 98 (N): HA 4.517 4.517 4.392 0.125 RESID 98 (N): C 175.242 175.242 176.494 -1.252 RESID 98 (N): CA 53.241 53.241 55.837 -2.596 RESID 98 (N): CB 38.891 38.891 38.532 0.359 RESID 98 (N): H 8.049 8.049 8.365 -0.316 RESID 99 (A): N 123.158 123.158 119.459 3.699 RESID 99 (A): HA 4.221 4.221 4.203 0.018 RESID 99 (A): C 178.318 178.318 178.057 0.261 RESID 99 (A): CA 53.033 53.033 53.918 -0.885 RESID 99 (A): CB 19.190 19.190 18.519 0.671 RESID 99 (A): H 8.074 8.074 8.398 -0.324 RESID 100 (T): N 111.603 111.603 111.135 0.468 RESID 100 (T): HA 4.185 4.185 4.539 -0.354 RESID 100 (T): C 175.165 175.165 174.662 0.503 RESID 100 (T): CA 62.241 62.241 61.546 0.695 RESID 100 (T): CB 69.704 69.704 69.733 -0.029 RESID 100 (T): H 7.962 7.962 7.781 0.181 RESID 101 (E): N 121.750 121.750 121.335 0.415 RESID 101 (E): HA 4.189 4.189 3.817 0.372 RESID 101 (E): C 176.802 176.802 177.024 -0.222 RESID 101 (E): CA 56.896 56.896 59.657 -2.761 RESID 101 (E): CB 30.091 30.091 27.981 2.110 RESID 101 (E): H 8.222 8.222 8.578 -0.356 RESID 102 (Q): N 119.603 119.603 116.536 3.067 RESID 102 (Q): HA 4.151 4.151 3.887 0.264 RESID 102 (Q): C 176.318 176.318 174.447 1.871 RESID 102 (Q): CA 56.038 56.038 57.320 -1.282 RESID 102 (Q): CB 29.479 29.479 28.261 1.218 RESID 102 (Q): H 8.223 8.223 8.246 -0.023 RESID 103 (E): N 120.937 120.937 119.293 1.644 RESID 103 (E): HA 4.139 4.139 4.241 -0.102 RESID 103 (E): C 177.252 177.252 177.023 0.229 RESID 103 (E): CA 57.052 57.052 57.096 -0.044 RESID 103 (E): CB 30.312 30.312 29.226 1.086 RESID 103 (E): H 8.300 8.300 7.963 0.337 RESID 104 (G): N 108.984 108.984 113.764 -4.780 RESID 104 (G): C 174.319 174.319 173.549 0.770 RESID 104 (G): CA 45.491 45.491 44.865 0.625 RESID 104 (G): H 8.362 8.362 8.571 -0.209 RESID 105 (K): N 119.978 119.978 120.127 -0.149 RESID 105 (K): HA 4.265 4.265 4.381 -0.116 RESID 105 (K): C 176.714 176.714 175.574 1.140 RESID 105 (K): CA 56.271 56.271 56.865 -0.594 RESID 105 (K): CB 33.275 33.275 32.561 0.714 RESID 105 (K): H 7.994 7.994 7.862 0.132 RESID 106 (T): N 114.432 114.432 114.799 -0.367 RESID 106 (T): HA 4.205 4.205 4.431 -0.226 RESID 106 (T): C 174.055 174.055 175.628 -1.573 RESID 106 (T): CA 61.841 61.841 63.015 -1.174 RESID 106 (T): CB 69.768 69.768 69.636 0.132 RESID 106 (T): H 8.030 8.030 8.686 -0.656 RESID 107 (Y): N 122.272 122.272 122.952 -0.680 RESID 107 (Y): HA 4.506 4.506 4.706 -0.200 RESID 107 (Y): C 175.340 175.340 174.588 0.752 RESID 107 (Y): CA 57.651 57.651 55.563 2.088 RESID 107 (Y): CB 39.115 39.115 36.175 2.940 RESID 107 (Y): H 8.157 8.157 8.662 -0.505 RESID 108 (I): N 123.219 123.219 120.645 2.574 RESID 108 (I): HA 3.988 3.988 4.060 -0.072 RESID 108 (I): C 175.857 175.857 175.379 0.478 RESID 108 (I): CA 60.583 60.583 59.620 0.963 RESID 108 (I): CB 39.016 39.016 40.305 -1.289 RESID 108 (I): H 8.039 8.039 7.468 0.571 RESID 109 (Q): N 124.364 124.364 124.695 -0.331 RESID 109 (Q): HA 4.105 4.105 4.116 -0.011 RESID 109 (Q): C 176.494 176.494 176.086 0.408 RESID 109 (Q): CA 56.295 56.295 56.730 -0.435 RESID 109 (Q): CB 29.114 29.114 28.082 1.032 RESID 109 (Q): H 8.351 8.351 8.626 -0.275 RESID 110 (G): N 110.412 110.412 111.832 -1.420 RESID 110 (G): C 173.945 173.945 174.068 -0.123 RESID 110 (G): CA 45.280 45.280 44.905 0.375 RESID 110 (G): H 8.393 8.393 8.545 -0.152 RESID 111 (E): N 119.844 119.844 119.672 0.172 RESID 111 (E): HA 4.364 4.364 4.271 0.092 RESID 111 (E): C 176.835 176.835 175.220 1.615 RESID 111 (E): CA 56.102 56.102 56.223 -0.121 RESID 111 (E): CB 31.042 31.042 30.130 0.912 RESID 111 (E): H 8.048 8.048 8.130 -0.082 RESID 112 (T): N 115.918 115.918 109.573 6.345 RESID 112 (T): HA 4.542 4.542 4.689 -0.147 RESID 112 (T): C 173.604 173.604 173.380 0.224 RESID 112 (T): CA 59.839 59.839 58.236 1.603 RESID 112 (T): CB 68.958 68.958 70.403 -1.445 RESID 112 (T): H 8.316 8.316 7.775 0.541 RESID 113 (P): HA 4.245 4.245 4.325 -0.080 RESID 113 (P): C 178.355 178.355 178.168 0.187 RESID 113 (P): CA 64.445 64.445 65.248 -0.803 RESID 113 (P): CB 31.900 31.900 31.890 0.010 RESID 114 (E): N 117.729 117.729 116.447 1.282 RESID 114 (E): HA 4.044 4.044 3.975 0.069 RESID 114 (E): C 178.505 178.505 178.592 -0.087 RESID 114 (E): CA 58.862 58.862 59.081 -0.219 RESID 114 (E): CB 29.464 29.464 28.223 1.241 RESID 114 (E): H 8.486 8.486 8.757 -0.271 RESID 115 (Q): N 120.000 120.000 119.822 0.178 RESID 115 (Q): HA 4.073 4.073 4.226 -0.153 RESID 115 (Q): C 177.747 177.747 178.009 -0.262 RESID 115 (Q): CA 57.373 57.373 59.096 -1.723 RESID 115 (Q): CB 28.959 28.959 28.567 0.392 RESID 115 (Q): H 7.950 7.950 7.427 0.523 RESID 116 (A): N 123.137 123.137 121.141 1.996 RESID 116 (A): HA 4.054 4.054 3.958 0.096 RESID 116 (A): C 179.219 179.219 179.619 -0.400 RESID 116 (A): CA 54.150 54.150 55.283 -1.133 RESID 116 (A): CB 18.688 18.688 18.030 0.658 RESID 116 (A): H 8.308 8.308 7.732 0.576 RESID 117 (N): N 115.870 115.870 117.513 -1.643 RESID 117 (N): HA 4.493 4.493 4.416 0.077 RESID 117 (N): C 176.252 176.252 177.917 -1.665 RESID 117 (N): CA 54.662 54.662 55.764 -1.103 RESID 117 (N): CB 38.772 38.772 38.220 0.552 RESID 117 (N): H 8.216 8.216 8.061 0.155 RESID 118 (A): N 121.741 121.741 121.689 0.052 RESID 118 (A): HA 4.086 4.086 4.271 -0.185 RESID 118 (A): C 179.153 179.153 179.712 -0.559 RESID 118 (A): CA 54.154 54.154 53.996 0.158 RESID 118 (A): CB 18.741 18.741 18.876 -0.135 RESID 118 (A): H 7.852 7.852 7.635 0.217 RESID 119 (R): N 117.528 117.528 119.942 -2.414 RESID 119 (R): HA 4.014 4.014 3.983 0.031 RESID 119 (R): C 177.593 177.593 178.727 -1.134 RESID 119 (R): CA 58.086 58.086 59.351 -1.265 RESID 119 (R): CB 30.387 30.387 30.059 0.327 RESID 119 (R): H 7.897 7.897 8.031 -0.134 RESID 120 (Y): N 119.079 119.079 120.698 -1.619 RESID 120 (Y): HA 4.347 4.347 4.205 0.142 RESID 120 (Y): C 176.549 176.549 175.790 0.759 RESID 120 (Y): CA 59.157 59.157 61.027 -1.870 RESID 120 (Y): CB 38.425 38.425 38.748 -0.323 RESID 120 (Y): H 7.861 7.861 7.746 0.115 RESID 121 (L): N 120.192 120.192 111.857 8.335 RESID 121 (L): HA 4.036 4.036 4.558 -0.522 RESID 121 (L): C 178.076 178.076 176.130 1.946 RESID 121 (L): CA 55.859 55.859 53.561 2.298 RESID 121 (L): CB 42.330 42.330 41.275 1.055 RESID 121 (L): H 7.906 7.906 7.422 0.484 RESID 122 (K): N 119.592 119.592 122.582 -2.990 RESID 122 (K): HA 4.107 4.107 4.264 -0.157 RESID 122 (K): C 177.076 177.076 176.482 0.594 RESID 122 (K): CA 57.162 57.162 57.457 -0.295 RESID 122 (K): CB 32.829 32.829 33.089 -0.260 RESID 122 (K): H 7.837 7.837 7.610 0.227 RESID 123 (R): N 120.579 120.579 125.893 -5.314 RESID 123 (R): HA 4.205 4.205 4.524 -0.319 RESID 123 (R): C 177.000 177.000 174.518 2.482 RESID 123 (R): CA 56.805 56.805 55.735 1.070 RESID 123 (R): CB 30.714 30.714 32.479 -1.765 RESID 123 (R): H 7.963 7.963 8.447 -0.484 RESID 124 (V): N 119.201 119.201 121.809 -2.608 RESID 124 (V): HA 3.972 3.972 4.383 -0.411 RESID 124 (V): C 177.109 177.109 175.855 1.254 RESID 124 (V): CA 62.807 62.807 61.570 1.237 RESID 124 (V): CB 32.573 32.573 32.865 -0.292 RESID 124 (V): H 8.021 8.021 8.580 -0.559 RESID 125 (G): N 110.920 110.920 110.948 -0.028 RESID 125 (G): C 174.121 174.121 174.490 -0.369 RESID 125 (G): CA 45.477 45.477 45.763 -0.286 RESID 125 (G): H 8.232 8.232 8.239 -0.007 RESID 126 (A): N 122.742 122.742 126.199 -3.457 RESID 126 (A): HA 4.200 4.200 4.210 -0.010 RESID 126 (A): C 177.835 177.835 176.831 1.004 RESID 126 (A): CA 52.604 52.604 52.315 0.289 RESID 126 (A): CB 19.365 19.365 19.413 -0.048 RESID 126 (A): H 7.975 7.975 7.993 -0.018 RESID 127 (A): N 121.841 121.841 128.202 -6.361 RESID 127 (A): HA 4.167 4.167 4.386 -0.219 RESID 127 (A): C 177.747 177.747 176.815 0.932 RESID 127 (A): CA 52.630 52.630 52.671 -0.041 RESID 127 (A): CB 19.223 19.223 19.592 -0.369 RESID 127 (A): H 8.167 8.167 8.897 -0.730 RESID 128 (N): N 116.418 116.418 116.332 0.086 RESID 128 (N): HA 4.583 4.583 4.728 -0.145 RESID 128 (N): C 175.131 175.131 173.643 1.488 RESID 128 (N): CA 53.322 53.322 52.390 0.932 RESID 128 (N): CB 38.847 38.847 38.662 0.185 RESID 128 (N): H 8.215 8.215 8.109 0.106 RESID 129 (N): N 118.026 118.026 117.627 0.399 RESID 129 (N): HA 4.567 4.567 4.602 -0.035 RESID 129 (N): C 175.155 175.155 174.159 0.996 RESID 129 (N): CA 53.480 53.480 53.491 -0.011 RESID 129 (N): CB 38.787 38.787 36.998 1.790 RESID 129 (N): H 8.224 8.224 8.784 -0.560 RESID 130 (Q): N 119.026 119.026 121.036 -2.010 RESID 130 (Q): HA 4.185 4.185 4.199 -0.014 RESID 130 (Q): C 175.568 175.568 175.124 0.444 RESID 130 (Q): CA 56.182 56.182 56.430 -0.248 RESID 130 (Q): CB 29.460 29.460 29.133 0.327 RESID 130 (Q): H 8.218 8.218 7.804 0.414 RESID 131 (N): N 119.416 119.416 125.109 -5.693 RESID 131 (N): HA 4.878 4.878 5.126 -0.248 RESID 131 (N): C 173.421 173.421 173.758 -0.337 RESID 131 (N): CA 51.273 51.273 51.562 -0.289 RESID 131 (N): CB 38.907 38.907 38.825 0.082 RESID 131 (N): H 8.350 8.350 8.621 -0.271 RESID 132 (P): HA 4.307 4.307 4.676 -0.369 RESID 132 (P): C 176.890 176.890 175.810 1.080 RESID 132 (P): CA 63.235 63.235 62.293 0.942 RESID 132 (P): CB 32.138 32.138 32.621 -0.483 RESID 133 (A): N 122.558 122.558 122.121 0.437 RESID 133 (A): HA 4.202 4.202 4.435 -0.233 RESID 133 (A): C 177.747 177.747 175.947 1.800 RESID 133 (A): CA 52.465 52.465 52.302 0.163 RESID 133 (A): CB 19.155 19.155 19.421 -0.266 RESID 133 (A): H 8.187 8.187 8.118 0.069 RESID 134 (A): N 122.193 122.193 125.714 -3.521 RESID 134 (A): HA 4.163 4.163 4.635 -0.472 RESID 134 (A): C 177.953 177.953 175.306 2.647 RESID 134 (A): CA 52.725 52.725 52.447 0.278 RESID 134 (A): CB 19.312 19.312 20.326 -1.014 RESID 134 (A): H 8.038 8.038 8.401 -0.363 RESID 135 (E): N 118.884 118.884 121.518 -2.634 RESID 135 (E): HA 4.136 4.136 4.471 -0.335 RESID 135 (E): C 176.274 176.274 174.252 2.022 RESID 135 (E): CA 56.686 56.686 57.141 -0.455 RESID 135 (E): CB 30.476 30.476 32.117 -1.641 RESID 135 (E): H 8.231 8.231 8.311 -0.080 RESID 136 (D): N 120.916 120.916 124.357 -3.441 RESID 136 (D): HA 4.480 4.480 4.845 -0.365 RESID 136 (D): C 176.615 176.615 176.653 -0.038 RESID 136 (D): CA 54.701 54.701 54.417 0.284 RESID 136 (D): CB 41.317 41.317 41.292 0.025 RESID 136 (D): H 8.258 8.258 8.503 -0.245 RESID 137 (K): N 121.719 121.719 124.886 -3.167 RESID 137 (K): HA 4.210 4.210 3.971 0.239 RESID 137 (K): C 177.483 177.483 176.928 0.555 RESID 137 (K): CA 56.745 56.745 57.244 -0.499 RESID 137 (K): CB 32.522 32.522 32.129 0.393 RESID 137 (K): H 8.284 8.284 8.859 -0.575 RESID 138 (G): N 108.480 108.480 105.631 2.849 RESID 138 (G): C 174.154 174.154 174.105 0.049 RESID 138 (G): CA 45.663 45.663 45.785 -0.122 RESID 138 (G): H 8.377 8.377 8.269 0.108 RESID 139 (A): N 122.732 122.732 121.209 1.523 RESID 139 (A): HA 4.300 4.300 4.629 -0.329 RESID 139 (A): C 178.164 178.164 177.875 0.289 RESID 139 (A): CA 52.793 52.793 51.645 1.148 RESID 139 (A): CB 19.354 19.354 19.568 -0.214 RESID 139 (A): H 8.006 8.006 7.861 0.145 RESID 140 (T): N 112.414 112.414 116.264 -3.850 RESID 140 (T): HA 4.285 4.285 4.060 0.225 RESID 140 (T): C 174.670 174.670 175.175 -0.505 RESID 140 (T): CA 61.672 61.672 63.869 -2.197 RESID 140 (T): CB 69.764 69.764 69.132 0.632 RESID 140 (T): H 8.091 8.091 8.363 -0.272 RESID 141 (T): N 118.127 118.127 114.972 3.155 RESID 141 (T): HA 4.538 4.538 4.665 -0.127 RESID 141 (T): C 172.989 172.989 173.705 -0.716 RESID 141 (T): CA 59.935 59.935 61.068 -1.133 RESID 141 (T): CB 69.680 69.680 69.239 0.441 RESID 141 (T): H 8.135 8.135 7.992 0.143 RESID 142 (P): HA 4.305 4.305 4.254 0.051 RESID 142 (P): C 177.098 177.098 176.629 0.469 RESID 142 (P): CA 63.549 63.549 63.549 0.000 RESID 142 (P): CB 32.102 32.102 32.105 -0.003 RESID 143 (A): N 123.195 123.195 120.081 3.114 RESID 143 (A): HA 4.205 4.205 4.097 0.108 RESID 143 (A): C 178.307 178.307 175.929 2.378 RESID 143 (A): CA 52.886 52.886 52.679 0.207 RESID 143 (A): CB 19.282 19.282 18.071 1.211 RESID 143 (A): H 8.327 8.327 8.112 0.215 RESID 144 (S): N 114.303 114.303 115.954 -1.651 RESID 144 (S): HA 4.324 4.324 4.621 -0.297 RESID 144 (S): C 175.231 175.231 173.382 1.849 RESID 144 (S): CA 58.478 58.478 57.917 0.561 RESID 144 (S): CB 63.893 63.893 64.308 -0.415 RESID 144 (S): H 8.192 8.192 7.897 0.295 RESID 145 (K): N 122.586 122.586 122.918 -0.332 RESID 145 (K): HA 4.175 4.175 4.391 -0.216 RESID 145 (K): C 177.331 177.331 174.685 2.646 RESID 145 (K): CA 57.218 57.218 56.899 0.319 RESID 145 (K): CB 32.760 32.760 33.312 -0.552 RESID 145 (K): H 8.343 8.343 8.283 0.060 RESID 146 (E): N 120.369 120.369 122.312 -1.943 RESID 146 (E): HA 4.140 4.140 4.497 -0.357 RESID 146 (E): C 177.356 177.356 175.474 1.882 RESID 146 (E): CA 56.956 56.956 56.291 0.665 RESID 146 (E): CB 29.880 29.880 30.949 -1.069 RESID 146 (E): H 8.267 8.267 8.091 0.176 RESID 147 (E): N 120.931 120.931 121.947 -1.016 RESID 147 (E): HA 4.119 4.119 4.773 -0.654 RESID 147 (E): C 177.176 177.176 174.723 2.453 RESID 147 (E): CA 57.401 57.401 55.373 2.028 RESID 147 (E): CB 30.145 30.145 31.265 -1.120 RESID 147 (E): H 8.237 8.237 8.601 -0.364 RESID 148 (A): N 123.637 123.637 126.417 -2.780 RESID 148 (A): HA 4.163 4.163 4.761 -0.598 RESID 148 (A): C 178.562 178.562 176.372 2.190 RESID 148 (A): CA 53.382 53.382 51.536 1.846 RESID 148 (A): CB 18.897 18.897 19.802 -0.905 RESID 148 (A): H 8.167 8.167 8.404 -0.237 RESID 149 (K): N 118.968 118.968 121.188 -2.220 RESID 149 (K): HA 4.147 4.147 5.065 -0.918 RESID 149 (K): C 177.645 177.645 175.367 2.278 RESID 149 (K): CA 57.162 57.162 55.719 1.443 RESID 149 (K): CB 32.812 32.812 34.925 -2.113 RESID 149 (K): H 8.048 8.048 8.595 -0.547 RESID 150 (K): N 121.244 121.244 120.928 0.316 RESID 150 (K): HA 4.147 4.147 4.667 -0.520 RESID 150 (K): C 177.582 177.582 174.503 3.079 RESID 150 (K): CA 57.401 57.401 55.584 1.817 RESID 150 (K): CB 32.994 32.994 34.781 -1.786 RESID 150 (K): H 8.131 8.131 8.686 -0.555 RESID 151 (S): N 115.843 115.843 115.731 0.112 RESID 151 (S): HA 4.311 4.311 4.665 -0.354 RESID 151 (S): C 175.417 175.417 173.334 2.083 RESID 151 (S): CA 59.247 59.247 58.236 1.011 RESID 151 (S): CB 63.593 63.593 64.146 -0.553 RESID 151 (S): H 8.229 8.229 8.458 -0.229 RESID 152 (E): N 122.338 122.338 119.572 2.766 RESID 152 (E): HA 4.144 4.144 4.166 -0.022 RESID 152 (E): C 177.135 177.135 174.686 2.449 RESID 152 (E): CA 57.430 57.430 57.249 0.181 RESID 152 (E): CB 30.208 30.208 29.642 0.566 RESID 152 (E): H 8.312 8.312 8.481 -0.169 RESID 153 (A): N 123.058 123.058 121.868 1.190 RESID 153 (A): HA 4.130 4.130 4.496 -0.366 RESID 153 (A): C 178.426 178.426 175.906 2.520 RESID 153 (A): CA 53.321 53.321 51.629 1.692 RESID 153 (A): CB 18.996 18.996 20.382 -1.386 RESID 153 (A): H 8.092 8.092 8.086 0.006 RESID 154 (A): N 121.307 121.307 122.312 -1.005 RESID 154 (A): HA 4.150 4.150 5.155 -1.005 RESID 154 (A): C 178.483 178.483 177.560 0.923 RESID 154 (A): CA 53.174 53.174 52.386 0.788 RESID 154 (A): CB 19.013 19.013 19.838 -0.825 RESID 154 (A): H 8.013 8.013 9.835 -1.822 RESID 155 (A): N 121.517 121.517 123.267 -1.750 RESID 155 (A): HA 4.150 4.150 5.148 -0.998 RESID 155 (A): C 178.670 178.670 176.507 2.163 RESID 155 (A): CA 53.136 53.136 51.456 1.680 RESID 155 (A): CB 19.055 19.055 20.955 -1.900 RESID 155 (A): H 7.986 7.986 8.758 -0.772 RESID 156 (K): N 118.967 118.967 121.370 -2.403 RESID 156 (K): HA 4.123 4.123 4.505 -0.382 RESID 156 (K): C 177.120 177.120 175.164 1.956 RESID 156 (K): CA 57.118 57.118 55.760 1.358 RESID 156 (K): CB 32.901 32.901 34.072 -1.171 RESID 156 (K): H 8.054 8.054 8.841 -0.787 RESID 157 (N): N 117.758 117.758 120.601 -2.843 RESID 157 (N): HA 4.500 4.500 5.085 -0.585 RESID 157 (N): C 175.326 175.326 174.550 0.776 RESID 157 (N): CA 54.458 54.458 53.846 0.612 RESID 157 (N): CB 38.994 38.994 39.516 -0.522 RESID 157 (N): H 8.207 8.207 8.901 -0.694 RESID 158 (A): N 123.238 123.238 121.041 2.197 RESID 158 (A): HA 4.194 4.194 4.923 -0.729 RESID 158 (A): C 178.494 178.494 175.643 2.851 RESID 158 (A): CA 53.028 53.028 52.061 0.967 RESID 158 (A): CB 19.069 19.069 20.533 -1.464 RESID 158 (A): H 8.066 8.066 8.368 -0.302 RESID 159 (G): N 106.816 106.816 108.247 -1.431 RESID 159 (G): C 174.529 174.529 172.994 1.535 RESID 159 (G): CA 45.508 45.508 44.837 0.671 RESID 159 (G): H 8.262 8.262 9.140 -0.878 RESID 160 (K): N 119.667 119.667 120.640 -0.973 RESID 160 (K): HA 4.204 4.204 4.989 -0.785 RESID 160 (K): C 176.769 176.769 175.859 0.910 RESID 160 (K): CA 56.333 56.333 55.774 0.559 RESID 160 (K): CB 33.206 33.206 33.849 -0.643 RESID 160 (K): H 7.972 7.972 8.984 -1.012 RESID 161 (A): N 124.164 124.164 126.186 -2.022 RESID 161 (A): HA 4.204 4.204 4.773 -0.569 RESID 161 (A): C 177.692 177.692 176.747 0.945 RESID 161 (A): CA 52.607 52.607 51.719 0.888 RESID 161 (A): CB 19.264 19.264 19.618 -0.354 RESID 161 (A): H 8.220 8.220 8.346 -0.126 RESID 162 (A): N 122.558 122.558 121.882 0.676 RESID 162 (A): HA 4.196 4.196 4.127 0.069 RESID 162 (A): C 178.479 178.479 177.065 1.414 RESID 162 (A): CA 52.814 52.814 52.025 0.789 RESID 162 (A): CB 19.324 19.324 18.398 0.926 RESID 162 (A): H 8.145 8.145 8.193 -0.048 RESID 163 (G): N 107.088 107.088 107.618 -0.530 RESID 163 (G): C 174.176 174.176 173.416 0.760 RESID 163 (G): CA 45.398 45.398 44.623 0.775 RESID 163 (G): H 8.221 8.221 8.121 0.100 RESID 164 (K): N 119.914 119.914 119.983 -0.069 RESID 164 (K): HA 4.208 4.208 4.209 -0.001 RESID 164 (K): C 176.285 176.285 175.483 0.802 RESID 164 (K): CA 56.210 56.210 56.084 0.126 RESID 164 (K): CB 33.330 33.330 31.526 1.804 RESID 164 (K): H 7.985 7.985 8.156 -0.171 RESID 165 (A): N 124.487 124.487 124.062 0.425 RESID 165 (A): HA 4.207 4.207 4.383 -0.176 RESID 165 (A): C 177.450 177.450 176.144 1.306 RESID 165 (A): CA 52.085 52.085 52.003 0.082 RESID 165 (A): CB 19.379 19.379 19.598 -0.219 RESID 165 (A): H 8.195 8.195 8.212 -0.017 RESID 166 (L): N 122.587 122.587 120.312 2.275 RESID 166 (L): HA 4.490 4.490 4.729 -0.239 RESID 166 (L): C 175.557 175.557 174.847 0.710 RESID 166 (L): CA 52.863 52.863 53.766 -0.903 RESID 166 (L): CB 41.637 41.637 44.440 -2.803 RESID 166 (L): H 8.171 8.171 8.853 -0.682 RESID 167 (P): HA 4.329 4.329 4.772 -0.443 RESID 167 (P): C 177.120 177.120 174.889 2.231 RESID 167 (P): CA 62.975 62.975 62.778 0.197 RESID 167 (P): CB 32.288 32.288 32.541 -0.253 RESID 168 (K): N 121.028 121.028 118.747 2.281 RESID 168 (K): HA 4.232 4.232 4.895 -0.663 RESID 168 (K): C 177.186 177.186 175.330 1.856 RESID 168 (K): CA 56.533 56.533 55.436 1.097 RESID 168 (K): CB 33.177 33.177 34.809 -1.632 RESID 168 (K): H 8.407 8.407 8.632 -0.225 RESID 169 (T): N 114.199 114.199 112.422 1.777 RESID 169 (T): HA 4.302 4.302 4.782 -0.480 RESID 169 (T): C 174.626 174.626 173.393 1.233 RESID 169 (T): CA 61.484 61.484 60.965 0.519 RESID 169 (T): CB 69.446 69.446 70.801 -1.355 RESID 169 (T): H 8.066 8.066 8.541 -0.475 RESID 170 (S): N 117.128 117.128 115.386 1.742 RESID 170 (S): HA 4.670 4.670 5.019 -0.349 RESID 170 (S): C 174.275 174.275 173.125 1.150 RESID 170 (S): CA 58.323 58.323 57.172 1.151 RESID 170 (S): CB 63.519 63.519 65.297 -1.778 RESID 170 (S): H 8.252 8.252 8.787 -0.535 RESID 171 (A): N 125.482 125.482 126.530 -1.048 RESID 171 (A): HA 4.238 4.238 4.514 -0.276 RESID 171 (A): C 177.683 177.683 177.212 0.471 RESID 171 (A): CA 52.580 52.580 52.028 0.552 RESID 171 (A): CB 19.397 19.397 19.383 0.014 RESID 171 (A): H 8.256 8.256 8.545 -0.289 RESID 172 (V): N 118.703 118.703 119.535 -0.832 RESID 172 (V): HA 3.906 3.906 4.076 -0.170 RESID 172 (V): C 176.077 176.077 176.178 -0.101 RESID 172 (V): CA 62.194 62.194 62.881 -0.687 RESID 172 (V): CB 32.858 32.858 32.450 0.408 RESID 172 (V): H 7.944 7.944 7.758 0.186 RESID 173 (K): N 124.438 124.438 125.319 -0.881 RESID 173 (K): C 176.175 176.175 176.747 -0.572 RESID 173 (K): CA 57.432 57.432 56.306 1.126 RESID 173 (K): CB 29.838 29.838 33.237 -3.399 RESID 173 (K): H 8.225 8.225 8.597 -0.372 N HA C CA CB H RESID 3 (D): 0.197 ----- 0.980 0.510 0.039 0.299 RESID 4 (E): -0.036 -0.316 2.048 0.238 -0.288 0.273 RESID 5 (A): -3.420 -0.744 2.040 1.489 -1.936 -0.277 RESID 6 (T): -0.101 -0.291 1.508 0.414 0.265 -0.176 RESID 7 (D): -0.421 -0.280 0.454 1.442 0.485 0.052 RESID 8 (A): -3.891 -0.024 1.687 -0.350 -0.201 -0.849 RESID 9 (A): 1.052 -0.193 2.471 1.294 -0.684 0.059 RESID 10 (R): -1.861 -0.455 0.862 1.044 1.822 -0.555 RESID 11 (N): -1.700 -0.278 0.767 1.360 -0.728 -0.161 RESID 12 (N): -0.039 -0.035 0.945 0.344 0.177 -0.121 RESID 13 (D): -1.499 -0.261 1.052 1.399 -1.342 -0.290 RESID 14 (G): 1.155 ----- 1.066 0.872 ----- 0.154 RESID 15 (A): -2.278 -0.363 1.701 1.558 -0.344 0.136 RESID 16 (Y): -5.704 -0.156 0.439 4.007 1.507 -0.330 RESID 17 (Y): -2.183 0.163 1.205 -1.911 2.126 -1.173 RESID 18 (L): 5.129 -0.491 -0.169 0.828 -1.737 -0.267 RESID 19 (Q): 1.126 0.066 0.068 -1.007 1.232 -0.574 RESID 20 (T): -1.292 -0.291 0.976 -0.009 -0.371 0.095 RESID 21 (Q): 0.648 0.177 1.832 -0.784 2.149 0.184 RESID 22 (F): -4.344 0.169 1.748 -0.967 1.506 -0.379 RESID 23 (T): -6.360 0.135 1.075 1.748 -0.839 0.494 RESID 24 (N): -0.709 0.076 0.290 1.382 0.646 -0.308 RESID 25 (A): -3.049 -0.133 -0.022 0.223 -0.423 0.094 RESID 26 (D): -2.072 -0.018 0.705 -0.894 -0.027 -0.590 RESID 27 (K): 0.649 -0.050 0.650 -0.614 0.064 -0.291 RESID 28 (V): 0.072 -0.919 -0.529 -0.496 -0.587 0.096 RESID 29 (N): 0.244 -0.067 1.341 0.014 -0.697 -0.325 RESID 30 (E): 0.411 0.131 -0.364 0.238 0.341 -0.075 RESID 31 (Y): 0.569 0.264 1.307 0.096 0.710 0.025 RESID 32 (L): 1.558 -0.358 2.052 0.802 0.054 0.565 RESID 33 (A): 0.189 -0.151 1.919 1.206 -1.823 0.138 RESID 34 (Q): 0.956 -0.169 0.964 0.058 -0.388 -0.062 RESID 35 (H): -6.810 -0.102 -0.639 -0.491 -3.705 -0.876 RESID 36 (D): 0.780 -0.292 -1.066 1.967 3.453 -0.661 RESID 37 (G): -4.850 ----- 1.674 0.238 ----- 0.106 RESID 38 (E): 1.044 0.126 0.762 0.689 0.835 -0.167 RESID 39 (I): 1.934 -0.294 0.447 0.082 0.151 0.099 RESID 40 (R): -3.563 0.141 0.559 1.173 -0.094 0.228 RESID 41 (A): -0.045 0.058 1.240 0.114 0.044 -0.123 RESID 42 (E): -1.130 0.083 1.637 0.746 0.430 -0.330 RESID 43 (A): 2.775 -0.354 -0.481 0.948 -1.381 0.620 RESID 44 (A): -4.042 -0.029 -0.514 0.394 -0.496 0.246 RESID 45 (A): -3.703 -0.115 0.596 -0.722 -0.536 -0.454 RESID 46 (D): 3.058 -0.083 -0.123 -0.246 0.822 -0.049 RESID 47 (P): ----- -0.176 1.552 0.201 0.212 ----- RESID 48 (A): 0.785 0.049 1.792 0.349 -0.368 0.210 RESID 49 (V): 2.247 -0.307 -0.484 0.248 -0.239 0.045 RESID 50 (V): 2.064 -0.136 2.313 0.017 1.477 0.162 RESID 51 (A): -2.574 0.194 1.632 -0.059 -0.211 -0.458 RESID 52 (A): 0.603 0.064 1.219 -0.235 -0.020 -0.306 RESID 53 (K): 2.868 -0.414 -1.156 -0.803 -0.241 1.027 RESID 54 (A): -0.442 0.123 1.635 0.152 -0.860 -0.091 RESID 55 (A): -2.275 -0.028 -0.114 0.025 -0.465 -0.699 RESID 56 (L): -1.193 -0.096 -1.047 -0.494 0.675 -0.942 RESID 57 (D): -1.196 -0.316 0.004 -0.039 -0.830 0.295 RESID 58 (A): -1.797 -0.289 0.176 0.191 -1.224 -0.327 RESID 59 (V): -1.811 -0.125 0.373 0.376 1.558 -0.350 RESID 60 (E): 0.787 -0.407 0.830 1.061 -0.037 0.353 RESID 61 (G): 3.603 ----- 0.808 0.719 ----- 0.161 RESID 62 (G): 1.467 ----- -0.890 0.390 ----- 0.933 RESID 63 (S): -3.867 0.167 1.972 -1.024 2.128 -0.111 RESID 64 (H): ----- 0.329 -0.240 -1.698 0.512 ----- RESID 65 (N): -4.192 0.210 -1.416 -1.988 -0.024 -0.093 RESID 66 (Y): -0.967 -0.643 -1.311 1.938 1.105 -0.650 RESID 67 (G): -0.982 ----- 1.201 0.400 ----- 0.608 RESID 68 (E): -0.908 -0.103 0.627 -0.017 0.065 0.332 RESID 69 (V): -0.817 -0.071 1.951 0.098 -0.092 -0.572 RESID 70 (K): 2.986 -0.064 -0.155 0.277 0.300 0.443 RESID 71 (A): -1.358 0.148 1.620 -0.051 -0.310 -0.008 RESID 72 (A): -1.302 0.109 1.969 -0.131 -0.176 -0.470 RESID 73 (Y): -0.084 0.062 -1.941 -0.625 -0.621 -0.621 RESID 74 (E): 0.110 -0.320 0.356 -0.200 -0.690 -0.080 RESID 75 (A): -2.380 0.016 0.634 -0.179 -0.193 -0.041 RESID 76 (A): -1.311 0.042 1.777 0.228 -1.309 -0.466 RESID 77 (F): -0.536 -0.206 -0.238 0.552 -0.672 0.428 RESID 78 (N): -0.186 0.000 0.468 0.440 0.122 0.078 RESID 79 (N): -3.066 0.127 0.972 -0.280 0.122 -0.515 RESID 80 (A): 0.479 0.219 -0.210 0.029 1.348 -0.258 RESID 81 (F): -0.424 -0.427 -0.455 1.189 0.698 1.048 RESID 82 (N): -1.403 0.267 0.413 0.408 -0.176 -0.286 RESID 83 (A): -1.442 0.142 2.131 0.389 -0.276 -0.397 RESID 84 (V): 0.171 -0.099 1.545 1.450 -0.194 0.378 RESID 85 (R): 1.291 -0.154 0.219 0.650 0.413 0.606 RESID 86 (N): -3.093 -0.014 0.470 -0.338 -0.466 -0.373 RESID 87 (K): -0.256 0.159 0.723 0.125 -0.754 -0.418 RESID 88 (Y): 1.934 -0.070 1.073 0.771 0.287 -0.218 RESID 89 (V): 2.288 -0.077 0.292 1.348 0.090 0.665 RESID 90 (Q): -1.611 0.012 0.521 -0.049 -0.059 -0.629 RESID 91 (R): -0.872 0.011 0.274 -0.778 0.070 -0.270 RESID 92 (F): 0.129 -0.239 0.762 0.320 0.583 -0.442 RESID 93 (Q): -1.644 0.218 -0.840 -0.712 -0.299 -0.069 RESID 94 (A): -2.905 -0.230 -0.760 -0.770 0.094 -0.139 RESID 95 (T): -5.426 -0.136 -0.652 -2.655 0.621 -0.962 RESID 96 (Y): 1.979 -0.455 0.923 1.476 0.532 0.084 RESID 97 (N): 1.097 -0.208 -1.209 -0.937 -0.408 0.220 RESID 98 (N): -1.558 0.125 -1.252 -2.596 0.359 -0.316 RESID 99 (A): 3.699 0.018 0.261 -0.885 0.671 -0.324 RESID 100 (T): 0.468 -0.354 0.503 0.695 -0.029 0.181 RESID 101 (E): 0.415 0.372 -0.222 -2.761 2.110 -0.356 RESID 102 (Q): 3.067 0.264 1.871 -1.282 1.218 -0.023 RESID 103 (E): 1.644 -0.102 0.229 -0.044 1.086 0.337 RESID 104 (G): -4.780 ----- 0.770 0.625 ----- -0.209 RESID 105 (K): -0.149 -0.116 1.140 -0.594 0.714 0.132 RESID 106 (T): -0.367 -0.226 -1.573 -1.174 0.132 -0.656 RESID 107 (Y): -0.680 -0.200 0.752 2.088 2.940 -0.505 RESID 108 (I): 2.574 -0.072 0.478 0.963 -1.289 0.571 RESID 109 (Q): -0.331 -0.011 0.408 -0.435 1.032 -0.275 RESID 110 (G): -1.420 ----- -0.123 0.375 ----- -0.152 RESID 111 (E): 0.172 0.092 1.615 -0.121 0.912 -0.082 RESID 112 (T): 6.345 -0.147 0.224 1.603 -1.445 0.541 RESID 113 (P): ----- -0.080 0.187 -0.803 0.010 ----- RESID 114 (E): 1.282 0.069 -0.087 -0.219 1.241 -0.271 RESID 115 (Q): 0.178 -0.153 -0.262 -1.723 0.392 0.523 RESID 116 (A): 1.996 0.096 -0.400 -1.133 0.658 0.576 RESID 117 (N): -1.643 0.077 -1.665 -1.103 0.552 0.155 RESID 118 (A): 0.052 -0.185 -0.559 0.158 -0.135 0.217 RESID 119 (R): -2.414 0.031 -1.134 -1.265 0.327 -0.134 RESID 120 (Y): -1.619 0.142 0.759 -1.870 -0.323 0.115 RESID 121 (L): 8.335 -0.522 1.946 2.298 1.055 0.484 RESID 122 (K): -2.990 -0.157 0.594 -0.295 -0.260 0.227 RESID 123 (R): -5.314 -0.319 2.482 1.070 -1.765 -0.484 RESID 124 (V): -2.608 -0.411 1.254 1.237 -0.292 -0.559 RESID 125 (G): -0.028 ----- -0.369 -0.286 ----- -0.007 RESID 126 (A): -3.457 -0.010 1.004 0.289 -0.048 -0.018 RESID 127 (A): -6.361 -0.219 0.932 -0.041 -0.369 -0.730 RESID 128 (N): 0.086 -0.145 1.488 0.932 0.185 0.106 RESID 129 (N): 0.399 -0.035 0.996 -0.011 1.790 -0.560 RESID 130 (Q): -2.010 -0.014 0.444 -0.248 0.327 0.414 RESID 131 (N): -5.693 -0.248 -0.337 -0.289 0.082 -0.271 RESID 132 (P): ----- -0.369 1.080 0.942 -0.483 ----- RESID 133 (A): 0.437 -0.233 1.800 0.163 -0.266 0.069 RESID 134 (A): -3.521 -0.472 2.647 0.278 -1.014 -0.363 RESID 135 (E): -2.634 -0.335 2.022 -0.455 -1.641 -0.080 RESID 136 (D): -3.441 -0.365 -0.038 0.284 0.025 -0.245 RESID 137 (K): -3.167 0.239 0.555 -0.499 0.393 -0.575 RESID 138 (G): 2.849 ----- 0.049 -0.122 ----- 0.108 RESID 139 (A): 1.523 -0.329 0.289 1.148 -0.214 0.145 RESID 140 (T): -3.850 0.225 -0.505 -2.197 0.632 -0.272 RESID 141 (T): 3.155 -0.127 -0.716 -1.133 0.441 0.143 RESID 142 (P): ----- 0.051 0.469 0.000 -0.003 ----- RESID 143 (A): 3.114 0.108 2.378 0.207 1.211 0.215 RESID 144 (S): -1.651 -0.297 1.849 0.561 -0.415 0.295 RESID 145 (K): -0.332 -0.216 2.646 0.319 -0.552 0.060 RESID 146 (E): -1.943 -0.357 1.882 0.665 -1.069 0.176 RESID 147 (E): -1.016 -0.654 2.453 2.028 -1.120 -0.364 RESID 148 (A): -2.780 -0.598 2.190 1.846 -0.905 -0.237 RESID 149 (K): -2.220 -0.918 2.278 1.443 -2.113 -0.547 RESID 150 (K): 0.316 -0.520 3.079 1.817 -1.786 -0.555 RESID 151 (S): 0.112 -0.354 2.083 1.011 -0.553 -0.229 RESID 152 (E): 2.766 -0.022 2.449 0.181 0.566 -0.169 RESID 153 (A): 1.190 -0.366 2.520 1.692 -1.386 0.006 RESID 154 (A): -1.005 -1.005 0.923 0.788 -0.825 -1.822 RESID 155 (A): -1.750 -0.998 2.163 1.680 -1.900 -0.772 RESID 156 (K): -2.403 -0.382 1.956 1.358 -1.171 -0.787 RESID 157 (N): -2.843 -0.585 0.776 0.612 -0.522 -0.694 RESID 158 (A): 2.197 -0.729 2.851 0.967 -1.464 -0.302 RESID 159 (G): -1.431 ----- 1.535 0.671 ----- -0.878 RESID 160 (K): -0.973 -0.785 0.910 0.559 -0.643 -1.012 RESID 161 (A): -2.022 -0.569 0.945 0.888 -0.354 -0.126 RESID 162 (A): 0.676 0.069 1.414 0.789 0.926 -0.048 RESID 163 (G): -0.530 ----- 0.760 0.775 ----- 0.100 RESID 164 (K): -0.069 -0.001 0.802 0.126 1.804 -0.171 RESID 165 (A): 0.425 -0.176 1.306 0.082 -0.219 -0.017 RESID 166 (L): 2.275 -0.239 0.710 -0.903 -2.803 -0.682 RESID 167 (P): ----- -0.443 2.231 0.197 -0.253 ----- RESID 168 (K): 2.281 -0.663 1.856 1.097 -1.632 -0.225 RESID 169 (T): 1.777 -0.480 1.233 0.519 -1.355 -0.475 RESID 170 (S): 1.742 -0.349 1.150 1.151 -1.778 -0.535 RESID 171 (A): -1.048 -0.276 0.471 0.552 0.014 -0.289 RESID 172 (V): -0.832 -0.170 -0.101 -0.687 0.408 0.186 RESID 173 (K): -0.881 ----- -0.572 1.126 -3.399 -0.372 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 165 Average Difference: 0.577 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 180 Average Difference: 0.133 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 172 Average Difference: -0.730 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 172 Average Difference: -0.213 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 161 Average Difference: 0.064 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 165 Average Difference: 0.130 +/- 0.428 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.379 -1.764 RESID 2 (A): CA 51.931 51.931 52.514 -0.583 RESID 2 (A): CB 19.336 19.336 18.490 0.846 RESID 3 (D): N 119.221 119.221 120.843 -1.622 RESID 3 (D): C 176.000 176.000 176.563 -0.563 RESID 3 (D): CA 54.671 54.671 54.138 0.533 RESID 3 (D): CB 41.168 41.168 42.445 -1.277 RESID 3 (D): H 8.604 8.604 8.774 -0.170 RESID 4 (E): N 120.721 120.721 120.996 -0.275 RESID 4 (E): HA 4.141 4.141 4.471 -0.330 RESID 4 (E): C 176.725 176.725 177.705 -0.980 RESID 4 (E): CA 57.192 57.192 56.580 0.612 RESID 4 (E): CB 30.124 30.124 30.388 -0.264 RESID 4 (E): H 8.524 8.524 8.601 -0.077 RESID 5 (A): N 123.768 123.768 125.333 -1.565 RESID 5 (A): HA 4.244 4.244 4.010 0.234 RESID 5 (A): C 178.450 178.450 177.707 0.743 RESID 5 (A): CA 52.881 52.881 54.167 -1.286 RESID 5 (A): CB 19.174 19.174 17.567 1.607 RESID 5 (A): H 8.381 8.381 8.245 0.136 RESID 6 (T): N 112.206 112.206 114.788 -2.582 RESID 6 (T): HA 4.186 4.186 4.011 0.175 RESID 6 (T): C 174.868 174.868 172.912 1.956 RESID 6 (T): CA 62.343 62.343 63.212 -0.869 RESID 6 (T): CB 69.818 69.818 67.326 2.492 RESID 6 (T): H 7.993 7.993 8.426 -0.433 RESID 7 (D): N 121.490 121.490 121.329 0.161 RESID 7 (D): HA 4.480 4.480 4.885 -0.405 RESID 7 (D): C 176.571 176.571 175.390 1.181 RESID 7 (D): CA 54.839 54.839 53.417 1.422 RESID 7 (D): CB 41.138 41.138 43.230 -2.092 RESID 7 (D): H 8.213 8.213 8.210 0.003 RESID 8 (A): N 123.333 123.333 122.398 0.935 RESID 8 (A): HA 4.162 4.162 4.493 -0.331 RESID 8 (A): C 178.131 178.131 177.757 0.374 RESID 8 (A): CA 53.132 53.132 53.044 0.088 RESID 8 (A): CB 19.049 19.049 19.229 -0.180 RESID 8 (A): H 8.070 8.070 8.415 -0.345 RESID 9 (A): N 120.874 120.874 121.273 -0.399 RESID 9 (A): HA 4.155 4.155 4.595 -0.440 RESID 9 (A): C 178.241 178.241 177.447 0.794 RESID 9 (A): CA 52.936 52.936 52.298 0.638 RESID 9 (A): CB 18.970 18.970 19.414 -0.444 RESID 9 (A): H 8.037 8.037 7.758 0.279 RESID 10 (R): N 118.211 118.211 119.597 -1.386 RESID 10 (R): HA 4.175 4.175 4.460 -0.285 RESID 10 (R): C 176.395 176.395 176.086 0.309 RESID 10 (R): CA 56.349 56.349 55.522 0.827 RESID 10 (R): CB 30.709 30.709 29.313 1.396 RESID 10 (R): H 7.934 7.934 8.152 -0.218 RESID 11 (N): N 118.115 118.115 119.537 -1.422 RESID 11 (N): HA 4.590 4.590 4.539 0.051 RESID 11 (N): C 175.253 175.253 174.451 0.802 RESID 11 (N): CA 53.648 53.648 54.102 -0.455 RESID 11 (N): CB 38.964 38.964 38.890 0.074 RESID 11 (N): H 8.199 8.199 8.629 -0.430 RESID 12 (N): N 118.415 118.415 115.681 2.734 RESID 12 (N): HA 4.585 4.585 4.378 0.207 RESID 12 (N): C 175.165 175.165 174.640 0.525 RESID 12 (N): CA 53.604 53.604 53.806 -0.202 RESID 12 (N): CB 38.813 38.813 37.739 1.073 RESID 12 (N): H 8.303 8.303 8.070 0.233 RESID 13 (D): N 119.625 119.625 119.823 -0.198 RESID 13 (D): HA 4.481 4.481 4.300 0.181 RESID 13 (D): C 177.044 177.044 176.898 0.146 RESID 13 (D): CA 54.761 54.761 55.640 -0.879 RESID 13 (D): CB 41.221 41.221 40.763 0.458 RESID 13 (D): H 8.192 8.192 8.741 -0.549 RESID 14 (G): N 108.182 108.182 102.627 5.555 RESID 14 (G): C 174.461 174.461 173.393 1.068 RESID 14 (G): CA 45.614 45.614 45.375 0.239 RESID 14 (G): H 8.268 8.268 7.990 0.278 RESID 15 (A): N 122.474 122.474 125.719 -3.245 RESID 15 (A): HA 4.128 4.128 4.499 -0.371 RESID 15 (A): C 177.988 177.988 177.783 0.205 RESID 15 (A): CA 52.704 52.704 49.706 2.998 RESID 15 (A): CB 19.039 19.039 19.076 -0.038 RESID 15 (A): H 7.961 7.961 7.297 0.664 RESID 16 (Y): N 118.223 118.223 125.456 -7.233 RESID 16 (Y): HA 4.315 4.315 4.169 0.146 RESID 16 (Y): C 176.132 176.132 175.657 0.475 RESID 16 (Y): CA 58.709 58.709 60.589 -1.880 RESID 16 (Y): CB 38.657 38.657 37.662 0.995 RESID 16 (Y): H 7.961 7.961 8.295 -0.334 RESID 17 (Y): N 119.362 119.362 118.537 0.825 RESID 17 (Y): HA 4.322 4.322 4.629 -0.307 RESID 17 (Y): C 175.747 175.747 175.600 0.147 RESID 17 (Y): CA 58.323 58.323 58.666 -0.343 RESID 17 (Y): CB 38.615 38.615 39.347 -0.732 RESID 17 (Y): H 7.750 7.750 7.179 0.571 RESID 18 (L): N 121.587 121.587 120.349 1.238 RESID 18 (L): HA 4.121 4.121 3.981 0.140 RESID 18 (L): C 177.395 177.395 177.303 0.092 RESID 18 (L): CA 55.495 55.495 56.001 -0.506 RESID 18 (L): CB 42.395 42.395 41.818 0.577 RESID 18 (L): H 7.776 7.776 7.387 0.389 RESID 19 (Q): N 119.410 119.410 116.596 2.814 RESID 19 (Q): HA 4.178 4.178 4.169 0.009 RESID 19 (Q): C 176.571 176.571 175.707 0.864 RESID 19 (Q): CA 56.686 56.686 56.979 -0.293 RESID 19 (Q): CB 29.259 29.259 27.778 1.481 RESID 19 (Q): H 8.078 8.078 7.751 0.327 RESID 20 (T): N 112.828 112.828 110.332 2.496 RESID 20 (T): HA 4.152 4.152 4.458 -0.306 RESID 20 (T): C 174.703 174.703 173.241 1.462 RESID 20 (T): CA 62.225 62.225 62.500 -0.275 RESID 20 (T): CB 69.588 69.588 69.270 0.318 RESID 20 (T): H 7.897 7.897 7.498 0.399 RESID 21 (Q): N 120.484 120.484 116.802 3.682 RESID 21 (Q): HA 4.145 4.145 3.901 0.244 RESID 21 (Q): C 175.747 175.747 174.764 0.983 RESID 21 (Q): CA 56.269 56.269 56.674 -0.405 RESID 21 (Q): CB 28.945 28.945 26.119 2.826 RESID 21 (Q): H 8.112 8.112 7.953 0.159 RESID 22 (F): N 119.271 119.271 122.971 -3.700 RESID 22 (F): HA 4.661 4.661 4.296 0.365 RESID 22 (F): C 176.274 176.274 176.109 0.165 RESID 22 (F): CA 57.622 57.622 59.049 -1.427 RESID 22 (F): CB 39.955 39.955 39.107 0.848 RESID 22 (F): H 8.001 8.001 8.003 -0.002 RESID 23 (T): N 114.028 114.028 119.061 -5.033 RESID 23 (T): HA 4.184 4.184 3.771 0.413 RESID 23 (T): C 174.659 174.659 173.638 1.021 RESID 23 (T): CA 62.125 62.125 62.912 -0.787 RESID 23 (T): CB 69.587 69.587 68.491 1.096 RESID 23 (T): H 8.236 8.236 7.882 0.354 RESID 24 (N): N 119.156 119.156 121.584 -2.428 RESID 24 (N): HA 4.595 4.595 4.563 0.032 RESID 24 (N): C 175.769 175.769 175.052 0.717 RESID 24 (N): CA 53.826 53.826 52.754 1.072 RESID 24 (N): CB 38.564 38.564 37.994 0.570 RESID 24 (N): H 8.284 8.284 8.571 -0.287 RESID 25 (A): N 122.503 122.503 126.209 -3.706 RESID 25 (A): HA 3.974 3.974 4.227 -0.253 RESID 25 (A): C 178.549 178.549 178.381 0.168 RESID 25 (A): CA 54.516 54.516 54.414 0.102 RESID 25 (A): CB 18.887 18.887 19.825 -0.938 RESID 25 (A): H 8.131 8.131 7.866 0.265 RESID 26 (D): N 116.807 116.807 119.288 -2.481 RESID 26 (D): HA 4.348 4.348 4.322 0.026 RESID 26 (D): C 178.736 178.736 177.763 0.973 RESID 26 (D): CA 56.785 56.785 58.544 -1.759 RESID 26 (D): CB 40.350 40.350 40.065 0.285 RESID 26 (D): H 8.246 8.246 8.860 -0.614 RESID 27 (K): N 119.106 119.106 117.370 1.736 RESID 27 (K): HA 4.065 4.065 4.163 -0.098 RESID 27 (K): C 179.450 179.450 177.980 1.470 RESID 27 (K): CA 58.443 58.443 58.566 -0.123 RESID 27 (K): CB 32.115 32.115 31.468 0.647 RESID 27 (K): H 7.906 7.906 8.516 -0.610 RESID 28 (V): N 120.261 120.261 120.404 -0.143 RESID 28 (V): HA 2.804 2.804 3.918 -1.114 RESID 28 (V): C 177.285 177.285 177.401 -0.116 RESID 28 (V): CA 65.637 65.637 65.776 -0.139 RESID 28 (V): CB 31.040 31.040 32.144 -1.104 RESID 28 (V): H 7.838 7.838 7.275 0.563 RESID 29 (N): N 117.992 117.992 118.344 -0.352 RESID 29 (N): HA 4.314 4.314 4.243 0.071 RESID 29 (N): C 178.845 178.845 177.445 1.400 RESID 29 (N): CA 56.448 56.448 56.632 -0.184 RESID 29 (N): CB 37.787 37.787 38.376 -0.589 RESID 29 (N): H 8.139 8.139 8.572 -0.433 RESID 30 (E): N 121.014 121.014 120.809 0.205 RESID 30 (E): HA 4.055 4.055 3.935 0.120 RESID 30 (E): C 178.175 178.175 178.700 -0.525 RESID 30 (E): CA 59.604 59.604 59.599 0.005 RESID 30 (E): CB 29.761 29.761 29.750 0.011 RESID 30 (E): H 7.910 7.910 8.254 -0.344 RESID 31 (Y): N 121.437 121.437 120.620 0.817 RESID 31 (Y): HA 4.245 4.245 4.149 0.096 RESID 31 (Y): C 178.867 178.867 177.595 1.272 RESID 31 (Y): CA 61.653 61.653 59.979 1.674 RESID 31 (Y): CB 38.812 38.812 38.072 0.740 RESID 31 (Y): H 7.610 7.610 7.828 -0.218 RESID 32 (L): N 118.315 118.315 118.490 -0.175 RESID 32 (L): HA 3.659 3.659 3.588 0.071 RESID 32 (L): C 180.153 180.153 178.577 1.576 RESID 32 (L): CA 57.725 57.725 57.313 0.412 RESID 32 (L): CB 41.548 41.548 41.470 0.078 RESID 32 (L): H 8.579 8.579 8.201 0.378 RESID 33 (A): N 121.314 121.314 119.987 1.327 RESID 33 (A): HA 4.114 4.114 4.152 -0.038 RESID 33 (A): C 181.548 181.548 180.267 1.281 RESID 33 (A): CA 55.039 55.039 54.647 0.393 RESID 33 (A): CB 17.734 17.734 18.671 -0.937 RESID 33 (A): H 7.953 7.953 8.301 -0.348 RESID 34 (Q): N 117.231 117.231 117.978 -0.747 RESID 34 (Q): HA 3.901 3.901 4.108 -0.207 RESID 34 (Q): C 177.615 177.615 177.189 0.426 RESID 34 (Q): CA 57.749 57.749 58.399 -0.650 RESID 34 (Q): CB 28.378 28.378 28.849 -0.471 RESID 34 (Q): H 8.070 8.070 8.251 -0.181 RESID 35 (H): N 111.918 111.918 118.599 -6.681 RESID 35 (H): HA 4.732 4.732 4.865 -0.133 RESID 35 (H): C 173.934 173.934 175.117 -1.183 RESID 35 (H): CA 55.347 55.347 55.499 -0.152 RESID 35 (H): CB 28.086 28.086 31.104 -3.018 RESID 35 (H): H 7.256 7.256 7.994 -0.738 RESID 36 (D): N 121.473 121.473 121.026 0.447 RESID 36 (D): HA 4.121 4.121 4.444 -0.323 RESID 36 (D): C 177.164 177.164 177.906 -0.742 RESID 36 (D): CA 59.222 59.222 57.714 1.508 RESID 36 (D): CB 43.886 43.886 40.745 3.141 RESID 36 (D): H 7.094 7.094 7.768 -0.674 RESID 37 (G): N 103.875 103.875 109.141 -5.266 RESID 37 (G): C 177.395 177.395 175.673 1.722 RESID 37 (G): CA 47.485 47.485 47.508 -0.023 RESID 37 (G): H 8.736 8.736 8.694 0.042 RESID 38 (E): N 122.558 122.558 121.509 1.049 RESID 38 (E): HA 4.074 4.074 3.913 0.161 RESID 38 (E): C 179.417 179.417 178.694 0.723 RESID 38 (E): CA 59.354 59.354 59.073 0.281 RESID 38 (E): CB 29.799 29.799 29.246 0.553 RESID 38 (E): H 7.783 7.783 8.088 -0.305 RESID 39 (I): N 121.413 121.413 119.554 1.859 RESID 39 (I): HA 3.246 3.246 3.317 -0.071 RESID 39 (I): C 178.417 178.417 178.396 0.021 RESID 39 (I): CA 65.046 65.046 65.251 -0.205 RESID 39 (I): CB 37.715 37.715 37.639 0.076 RESID 39 (I): H 8.047 8.047 7.963 0.084 RESID 40 (R): N 117.064 117.064 118.710 -1.646 RESID 40 (R): HA 3.969 3.969 3.990 -0.021 RESID 40 (R): C 179.021 179.021 178.969 0.052 RESID 40 (R): CA 60.849 60.849 59.507 1.342 RESID 40 (R): CB 29.979 29.979 29.977 0.002 RESID 40 (R): H 8.510 8.510 8.309 0.201 RESID 41 (A): N 120.884 120.884 122.336 -1.452 RESID 41 (A): HA 4.117 4.117 4.140 -0.023 RESID 41 (A): C 180.823 180.823 179.529 1.294 RESID 41 (A): CA 55.068 55.068 54.948 0.120 RESID 41 (A): CB 18.045 18.045 18.168 -0.123 RESID 41 (A): H 7.915 7.915 8.423 -0.508 RESID 42 (E): N 118.623 118.623 120.228 -1.605 RESID 42 (E): HA 4.024 4.024 4.007 0.017 RESID 42 (E): C 180.285 180.285 179.206 1.079 RESID 42 (E): CA 59.843 59.843 58.947 0.896 RESID 42 (E): CB 29.767 29.767 29.308 0.459 RESID 42 (E): H 7.933 7.933 8.292 -0.359 RESID 43 (A): N 122.509 122.509 120.543 1.966 RESID 43 (A): HA 3.763 3.763 4.205 -0.442 RESID 43 (A): C 178.357 178.357 178.487 -0.130 RESID 43 (A): CA 55.406 55.406 54.149 1.257 RESID 43 (A): CB 17.269 17.269 18.380 -1.111 RESID 43 (A): H 8.434 8.434 7.903 0.531 RESID 44 (A): N 114.523 114.523 119.307 -4.784 RESID 44 (A): HA 4.188 4.188 4.317 -0.129 RESID 44 (A): C 177.416 177.416 177.806 -0.390 RESID 44 (A): CA 53.799 53.799 53.180 0.619 RESID 44 (A): CB 18.670 18.670 19.456 -0.786 RESID 44 (A): H 7.932 7.932 7.492 0.440 RESID 45 (A): N 115.713 115.713 120.093 -4.380 RESID 45 (A): HA 4.235 4.235 4.579 -0.344 RESID 45 (A): C 177.641 177.641 176.354 1.287 RESID 45 (A): CA 51.118 51.118 51.936 -0.818 RESID 45 (A): CB 19.204 19.204 18.785 0.419 RESID 45 (A): H 7.090 7.090 7.623 -0.533 RESID 46 (D): N 123.519 123.519 118.917 4.602 RESID 46 (D): HA 4.644 4.644 5.058 -0.414 RESID 46 (D): C 175.984 175.984 174.645 1.339 RESID 46 (D): CA 52.811 52.811 51.108 1.704 RESID 46 (D): CB 43.436 43.436 43.063 0.373 RESID 46 (D): H 7.418 7.418 7.480 -0.062 RESID 47 (P): HA 4.119 4.119 4.311 -0.192 RESID 47 (P): C 179.417 179.417 177.930 1.487 RESID 47 (P): CA 65.717 65.717 64.638 1.079 RESID 47 (P): CB 32.289 32.289 32.064 0.225 RESID 48 (A): N 119.935 119.935 121.895 -1.960 RESID 48 (A): HA 4.208 4.208 4.008 0.200 RESID 48 (A): C 181.410 181.410 178.984 2.426 RESID 48 (A): CA 55.188 55.188 55.231 -0.043 RESID 48 (A): CB 18.165 18.165 18.436 -0.271 RESID 48 (A): H 8.562 8.562 8.447 0.115 RESID 49 (V): N 121.702 121.702 117.827 3.875 RESID 49 (V): HA 3.459 3.459 3.794 -0.335 RESID 49 (V): C 177.604 177.604 178.122 -0.518 RESID 49 (V): CA 66.655 66.655 65.581 1.074 RESID 49 (V): CB 31.400 31.400 32.279 -0.879 RESID 49 (V): H 7.719 7.719 7.391 0.328 RESID 50 (V): N 120.070 120.070 120.604 -0.534 RESID 50 (V): HA 3.598 3.598 3.631 -0.033 RESID 50 (V): C 180.131 180.131 177.666 2.465 RESID 50 (V): CA 66.686 66.686 66.948 -0.262 RESID 50 (V): CB 32.437 32.437 30.601 1.836 RESID 50 (V): H 8.386 8.386 8.224 0.162 RESID 51 (A): N 120.237 120.237 121.578 -1.341 RESID 51 (A): HA 4.183 4.183 4.048 0.135 RESID 51 (A): C 180.713 180.713 179.483 1.230 RESID 51 (A): CA 55.171 55.171 55.340 -0.169 RESID 51 (A): CB 18.139 18.139 17.977 0.161 RESID 51 (A): H 7.875 7.875 7.968 -0.093 RESID 52 (A): N 121.575 121.575 121.163 0.412 RESID 52 (A): HA 4.192 4.192 4.073 0.119 RESID 52 (A): C 181.021 181.021 179.719 1.302 RESID 52 (A): CA 54.992 54.992 55.321 -0.329 RESID 52 (A): CB 18.272 18.272 18.298 -0.026 RESID 52 (A): H 7.869 7.869 8.002 -0.133 RESID 53 (K): N 122.648 122.648 119.673 2.975 RESID 53 (K): HA 3.598 3.598 4.020 -0.422 RESID 53 (K): C 177.472 177.472 178.779 -1.307 RESID 53 (K): CA 57.958 57.958 58.663 -0.705 RESID 53 (K): CB 32.140 32.140 32.514 -0.374 RESID 53 (K): H 9.412 9.412 8.541 0.871 RESID 54 (A): N 120.764 120.764 120.969 -0.205 RESID 54 (A): HA 4.112 4.112 4.148 -0.036 RESID 54 (A): C 181.109 181.109 179.498 1.611 RESID 54 (A): CA 55.138 55.138 54.443 0.695 RESID 54 (A): CB 17.587 17.587 18.356 -0.769 RESID 54 (A): H 7.955 7.955 8.427 -0.472 RESID 55 (A): N 118.857 118.857 121.425 -2.568 RESID 55 (A): HA 4.028 4.028 4.109 -0.081 RESID 55 (A): C 179.977 179.977 179.775 0.202 RESID 55 (A): CA 54.770 54.770 54.431 0.339 RESID 55 (A): CB 17.872 17.872 19.003 -1.131 RESID 55 (A): H 7.454 7.454 7.773 -0.319 RESID 56 (L): N 119.374 119.374 118.004 1.370 RESID 56 (L): HA 3.925 3.925 3.945 -0.019 RESID 56 (L): C 178.560 178.560 177.938 0.622 RESID 56 (L): CA 57.096 57.096 57.285 -0.189 RESID 56 (L): CB 42.435 42.435 41.684 0.751 RESID 56 (L): H 7.444 7.444 8.190 -0.746 RESID 57 (D): N 117.939 117.939 116.883 1.056 RESID 57 (D): HA 4.269 4.269 4.505 -0.236 RESID 57 (D): C 177.197 177.197 176.643 0.554 RESID 57 (D): CA 56.512 56.512 55.879 0.633 RESID 57 (D): CB 40.248 40.248 41.444 -1.196 RESID 57 (D): H 8.571 8.571 8.032 0.539 RESID 58 (A): N 118.195 118.195 120.397 -2.202 RESID 58 (A): HA 4.289 4.289 4.579 -0.290 RESID 58 (A): C 177.791 177.791 177.963 -0.172 RESID 58 (A): CA 52.388 52.388 53.110 -0.722 RESID 58 (A): CB 19.512 19.512 21.125 -1.613 RESID 58 (A): H 7.130 7.130 7.919 -0.789 RESID 59 (V): N 116.828 116.828 117.433 -0.605 RESID 59 (V): HA 4.257 4.257 4.186 0.071 RESID 59 (V): C 175.121 175.121 175.317 -0.196 RESID 59 (V): CA 61.509 61.509 61.838 -0.329 RESID 59 (V): CB 33.248 33.248 31.991 1.256 RESID 59 (V): H 7.439 7.439 7.759 -0.320 RESID 60 (E): N 123.427 123.427 121.424 2.003 RESID 60 (E): HA 4.213 4.213 4.288 -0.075 RESID 60 (E): C 178.076 178.076 177.476 0.600 RESID 60 (E): CA 56.537 56.537 58.029 -1.492 RESID 60 (E): CB 30.744 30.744 30.440 0.304 RESID 60 (E): H 8.357 8.357 8.021 0.336 RESID 61 (G): N 110.054 110.054 107.779 2.275 RESID 61 (G): C 175.055 175.055 174.363 0.692 RESID 61 (G): CA 46.225 46.225 45.022 1.203 RESID 61 (G): H 8.602 8.602 8.563 0.039 RESID 62 (G): N 108.000 108.000 107.017 0.983 RESID 62 (G): C 174.824 174.824 174.589 0.235 RESID 62 (G): CA 45.087 45.087 45.018 0.069 RESID 62 (G): H 7.848 7.848 7.820 0.028 RESID 63 (S): N 114.523 114.523 114.114 0.409 RESID 63 (S): HA 4.418 4.418 4.264 0.154 RESID 63 (S): C 176.780 176.780 176.531 0.249 RESID 63 (S): CA 58.663 58.663 57.095 1.568 RESID 63 (S): CB 64.310 64.310 64.141 0.169 RESID 63 (S): H 7.806 7.806 7.579 0.227 RESID 64 (H): HA 4.446 4.446 4.377 0.069 RESID 64 (H): C 175.604 175.604 175.966 -0.362 RESID 64 (H): CA 58.333 58.333 58.627 -0.294 RESID 64 (H): CB 28.833 28.833 29.552 -0.719 RESID 65 (N): N 114.784 114.784 116.672 -1.888 RESID 65 (N): HA 4.789 4.789 4.817 -0.028 RESID 65 (N): C 175.329 175.329 175.604 -0.275 RESID 65 (N): CA 53.019 53.019 52.758 0.261 RESID 65 (N): CB 38.141 38.141 38.252 -0.111 RESID 65 (N): H 8.389 8.389 7.482 0.907 RESID 66 (Y): N 120.287 120.287 123.130 -2.843 RESID 66 (Y): HA 3.748 3.748 4.276 -0.528 RESID 66 (Y): C 176.527 176.527 177.399 -0.872 RESID 66 (Y): CA 62.672 62.672 61.925 0.747 RESID 66 (Y): CB 38.904 38.904 38.556 0.348 RESID 66 (Y): H 7.662 7.662 8.455 -0.793 RESID 67 (G): N 103.685 103.685 104.723 -1.038 RESID 67 (G): C 177.252 177.252 176.305 0.947 RESID 67 (G): CA 47.363 47.363 46.979 0.384 RESID 67 (G): H 8.668 8.668 9.029 -0.361 RESID 68 (E): N 121.489 121.489 122.681 -1.192 RESID 68 (E): HA 4.047 4.047 4.156 -0.109 RESID 68 (E): C 179.516 179.516 178.842 0.674 RESID 68 (E): CA 59.342 59.342 59.189 0.153 RESID 68 (E): CB 29.630 29.630 29.503 0.127 RESID 68 (E): H 7.883 7.883 7.656 0.227 RESID 69 (V): N 119.841 119.841 120.602 -0.761 RESID 69 (V): HA 3.759 3.759 3.709 0.050 RESID 69 (V): C 179.768 179.768 177.408 2.360 RESID 69 (V): CA 65.695 65.695 66.245 -0.550 RESID 69 (V): CB 31.470 31.470 31.872 -0.402 RESID 69 (V): H 7.784 7.784 8.351 -0.567 RESID 70 (K): N 123.640 123.640 120.526 3.114 RESID 70 (K): HA 3.869 3.869 3.807 0.062 RESID 70 (K): C 178.263 178.263 178.215 0.048 RESID 70 (K): CA 60.013 60.013 58.734 1.279 RESID 70 (K): CB 32.220 32.220 31.295 0.925 RESID 70 (K): H 8.674 8.674 8.449 0.225 RESID 71 (A): N 120.115 120.115 120.832 -0.717 RESID 71 (A): HA 4.108 4.108 4.132 -0.024 RESID 71 (A): C 181.044 181.044 179.655 1.389 RESID 71 (A): CA 55.051 55.051 54.972 0.079 RESID 71 (A): CB 17.915 17.915 17.980 -0.065 RESID 71 (A): H 7.993 7.993 7.800 0.193 RESID 72 (A): N 120.161 120.161 122.186 -2.025 RESID 72 (A): HA 4.127 4.127 4.037 0.090 RESID 72 (A): C 181.120 181.120 179.002 2.118 RESID 72 (A): CA 54.873 54.873 54.950 -0.077 RESID 72 (A): CB 17.974 17.974 18.098 -0.124 RESID 72 (A): H 7.849 7.849 7.949 -0.100 RESID 73 (Y): N 120.300 120.300 120.519 -0.219 RESID 73 (Y): HA 4.152 4.152 4.084 0.068 RESID 73 (Y): C 176.011 176.011 178.080 -2.069 RESID 73 (Y): CA 61.419 61.419 61.905 -0.486 RESID 73 (Y): CB 37.911 37.911 38.497 -0.586 RESID 73 (Y): H 7.766 7.766 8.784 -1.018 RESID 74 (E): N 118.837 118.837 118.135 0.702 RESID 74 (E): HA 3.505 3.505 3.966 -0.461 RESID 74 (E): C 179.329 179.329 178.977 0.352 RESID 74 (E): CA 59.521 59.521 60.009 -0.488 RESID 74 (E): CB 28.934 28.934 29.602 -0.668 RESID 74 (E): H 8.403 8.403 8.572 -0.169 RESID 75 (A): N 119.568 119.568 122.116 -2.548 RESID 75 (A): HA 4.102 4.102 4.117 -0.015 RESID 75 (A): C 180.230 180.230 179.707 0.523 RESID 75 (A): CA 55.079 55.079 55.125 -0.046 RESID 75 (A): CB 17.973 17.973 18.188 -0.215 RESID 75 (A): H 8.164 8.164 8.074 0.090 RESID 76 (A): N 120.251 120.251 121.844 -1.593 RESID 76 (A): HA 4.019 4.019 4.026 -0.007 RESID 76 (A): C 180.922 180.922 179.095 1.827 RESID 76 (A): CA 55.079 55.079 54.875 0.204 RESID 76 (A): CB 17.210 17.210 18.277 -1.067 RESID 76 (A): H 7.789 7.789 8.295 -0.506 RESID 77 (F): N 119.554 119.554 119.612 -0.058 RESID 77 (F): HA 3.708 3.708 3.895 -0.187 RESID 77 (F): C 176.659 176.659 176.975 -0.316 RESID 77 (F): CA 62.432 62.432 61.668 0.764 RESID 77 (F): CB 38.440 38.440 38.942 -0.502 RESID 77 (F): H 8.973 8.973 8.608 0.365 RESID 78 (N): N 117.251 117.251 117.275 -0.024 RESID 78 (N): HA 4.269 4.269 4.113 0.156 RESID 78 (N): C 177.890 177.890 177.314 0.576 RESID 78 (N): CA 56.710 56.710 56.209 0.501 RESID 78 (N): CB 38.200 38.200 37.974 0.226 RESID 78 (N): H 8.570 8.570 8.422 0.148 RESID 79 (N): N 116.886 116.886 119.749 -2.863 RESID 79 (N): HA 4.403 4.403 4.216 0.187 RESID 79 (N): C 177.944 177.944 176.969 0.975 RESID 79 (N): CA 56.388 56.388 56.766 -0.378 RESID 79 (N): CB 38.474 38.474 38.385 0.089 RESID 79 (N): H 8.024 8.024 8.273 -0.249 RESID 80 (A): N 122.968 122.968 122.281 0.687 RESID 80 (A): HA 4.150 4.150 3.884 0.266 RESID 80 (A): C 179.021 179.021 179.030 -0.009 RESID 80 (A): CA 55.167 55.167 55.224 -0.057 RESID 80 (A): CB 19.622 19.622 18.352 1.270 RESID 80 (A): H 7.822 7.822 8.225 -0.403 RESID 81 (F): N 118.985 118.985 119.506 -0.521 RESID 81 (F): HA 3.524 3.524 3.968 -0.444 RESID 81 (F): C 176.967 176.967 177.273 -0.306 RESID 81 (F): CA 61.517 61.517 59.818 1.699 RESID 81 (F): CB 39.290 39.290 38.484 0.806 RESID 81 (F): H 9.153 9.153 8.081 1.072 RESID 82 (N): N 115.838 115.838 116.970 -1.132 RESID 82 (N): HA 4.117 4.117 3.784 0.333 RESID 82 (N): C 177.549 177.549 176.934 0.615 RESID 82 (N): CA 56.567 56.567 56.051 0.516 RESID 82 (N): CB 38.339 38.339 38.460 -0.121 RESID 82 (N): H 8.107 8.107 8.258 -0.151 RESID 83 (A): N 121.943 121.943 123.358 -1.415 RESID 83 (A): HA 4.124 4.124 4.008 0.116 RESID 83 (A): C 181.340 181.340 179.355 1.985 RESID 83 (A): CA 55.554 55.554 54.935 0.619 RESID 83 (A): CB 18.162 18.162 18.525 -0.363 RESID 83 (A): H 7.657 7.657 7.956 -0.299 RESID 84 (V): N 120.288 120.288 120.068 0.220 RESID 84 (V): HA 3.581 3.581 3.533 0.048 RESID 84 (V): C 178.747 178.747 177.548 1.199 RESID 84 (V): CA 66.871 66.871 67.107 -0.236 RESID 84 (V): CB 31.289 31.289 31.012 0.277 RESID 84 (V): H 8.543 8.543 8.128 0.415 RESID 85 (R): N 120.392 120.392 119.205 1.187 RESID 85 (R): HA 3.524 3.524 3.588 -0.064 RESID 85 (R): C 178.340 178.340 178.275 0.065 RESID 85 (R): CA 60.834 60.834 59.654 1.180 RESID 85 (R): CB 29.877 29.877 29.493 0.384 RESID 85 (R): H 8.720 8.720 7.950 0.770 RESID 86 (N): N 115.109 115.109 117.118 -2.009 RESID 86 (N): HA 4.349 4.349 4.506 -0.157 RESID 86 (N): C 177.923 177.923 177.680 0.243 RESID 86 (N): CA 56.539 56.539 55.653 0.886 RESID 86 (N): CB 38.013 38.013 37.894 0.119 RESID 86 (N): H 7.892 7.892 8.309 -0.417 RESID 87 (K): N 120.739 120.739 122.042 -1.303 RESID 87 (K): HA 4.061 4.061 4.030 0.031 RESID 87 (K): C 179.724 179.724 179.081 0.643 RESID 87 (K): CA 59.869 59.869 59.988 -0.119 RESID 87 (K): CB 31.714 31.714 32.592 -0.877 RESID 87 (K): H 7.687 7.687 8.205 -0.518 RESID 88 (Y): N 120.461 120.461 119.314 1.147 RESID 88 (Y): HA 3.998 3.998 4.292 -0.294 RESID 88 (Y): C 178.911 178.911 178.255 0.656 RESID 88 (Y): CA 62.794 62.794 61.379 1.415 RESID 88 (Y): CB 38.270 38.270 38.014 0.256 RESID 88 (Y): H 8.418 8.418 8.690 -0.272 RESID 89 (V): N 120.906 120.906 119.083 1.823 RESID 89 (V): HA 3.460 3.460 3.939 -0.479 RESID 89 (V): C 178.153 178.153 177.847 0.306 RESID 89 (V): CA 67.787 67.787 66.103 1.684 RESID 89 (V): CB 31.781 31.781 31.292 0.489 RESID 89 (V): H 8.651 8.651 8.647 0.004 RESID 90 (Q): N 117.370 117.370 119.186 -1.816 RESID 90 (Q): HA 3.946 3.946 4.027 -0.081 RESID 90 (Q): C 179.230 179.230 179.080 0.150 RESID 90 (Q): CA 59.095 59.095 59.459 -0.364 RESID 90 (Q): CB 28.013 28.013 28.211 -0.198 RESID 90 (Q): H 7.920 7.920 8.503 -0.583 RESID 91 (R): N 119.216 119.216 119.871 -0.655 RESID 91 (R): HA 3.935 3.935 4.049 -0.114 RESID 91 (R): C 178.845 178.845 178.828 0.017 RESID 91 (R): CA 59.041 59.041 59.535 -0.494 RESID 91 (R): CB 30.174 30.174 30.199 -0.025 RESID 91 (R): H 7.842 7.842 7.998 -0.156 RESID 92 (F): N 120.877 120.877 121.122 -0.245 RESID 92 (F): HA 3.672 3.672 4.147 -0.475 RESID 92 (F): C 177.890 177.890 177.369 0.521 RESID 92 (F): CA 61.095 61.095 60.525 0.570 RESID 92 (F): CB 38.939 38.939 38.763 0.176 RESID 92 (F): H 8.154 8.154 8.786 -0.632 RESID 93 (Q): N 116.618 116.618 117.975 -1.357 RESID 93 (Q): HA 3.816 3.816 3.737 0.079 RESID 93 (Q): C 177.769 177.769 177.722 0.047 RESID 93 (Q): CA 57.915 57.915 58.189 -0.274 RESID 93 (Q): CB 28.344 28.344 28.902 -0.558 RESID 93 (Q): H 8.371 8.371 8.541 -0.170 RESID 94 (A): N 119.167 119.167 121.097 -1.930 RESID 94 (A): HA 4.081 4.081 4.004 0.077 RESID 94 (A): C 179.065 179.065 180.066 -1.001 RESID 94 (A): CA 53.947 53.947 55.147 -1.200 RESID 94 (A): CB 18.723 18.723 18.314 0.409 RESID 94 (A): H 7.665 7.665 8.439 -0.774 RESID 95 (T): N 109.028 109.028 115.707 -6.679 RESID 95 (T): HA 4.022 4.022 4.035 -0.013 RESID 95 (T): C 175.022 175.022 176.485 -1.463 RESID 95 (T): CA 63.130 63.130 65.181 -2.051 RESID 95 (T): CB 69.716 69.716 68.852 0.864 RESID 95 (T): H 7.414 7.414 7.700 -0.286 RESID 96 (Y): N 120.700 120.700 116.932 3.768 RESID 96 (Y): HA 4.173 4.173 4.374 -0.201 RESID 96 (Y): C 175.758 175.758 176.229 -0.471 RESID 96 (Y): CA 58.662 58.662 59.848 -1.186 RESID 96 (Y): CB 38.425 38.425 37.500 0.925 RESID 96 (Y): H 7.593 7.593 7.674 -0.081 RESID 97 (N): N 118.895 118.895 116.380 2.515 RESID 97 (N): HA 4.495 4.495 4.820 -0.325 RESID 97 (N): C 174.879 174.879 175.123 -0.244 RESID 97 (N): CA 53.038 53.038 53.134 -0.096 RESID 97 (N): CB 38.883 38.883 39.562 -0.679 RESID 97 (N): H 7.880 7.880 7.556 0.324 RESID 98 (N): N 118.142 118.142 119.534 -1.392 RESID 98 (N): HA 4.517 4.517 4.464 0.053 RESID 98 (N): C 175.242 175.242 176.172 -0.930 RESID 98 (N): CA 53.241 53.241 55.260 -2.019 RESID 98 (N): CB 38.891 38.891 37.444 1.447 RESID 98 (N): H 8.049 8.049 7.672 0.377 RESID 99 (A): N 123.158 123.158 122.280 0.878 RESID 99 (A): HA 4.221 4.221 4.147 0.074 RESID 99 (A): C 178.318 178.318 178.424 -0.106 RESID 99 (A): CA 53.033 53.033 54.546 -1.513 RESID 99 (A): CB 19.190 19.190 19.047 0.143 RESID 99 (A): H 8.074 8.074 8.458 -0.384 RESID 100 (T): N 111.603 111.603 105.939 5.664 RESID 100 (T): HA 4.185 4.185 4.393 -0.208 RESID 100 (T): C 175.165 175.165 174.596 0.569 RESID 100 (T): CA 62.241 62.241 62.326 -0.085 RESID 100 (T): CB 69.704 69.704 70.027 -0.323 RESID 100 (T): H 7.962 7.962 7.722 0.240 RESID 101 (E): N 121.750 121.750 121.157 0.593 RESID 101 (E): HA 4.189 4.189 4.512 -0.323 RESID 101 (E): C 176.802 176.802 175.892 0.910 RESID 101 (E): CA 56.896 56.896 56.244 0.652 RESID 101 (E): CB 30.091 30.091 30.144 -0.053 RESID 101 (E): H 8.222 8.222 8.009 0.213 RESID 102 (Q): N 119.603 119.603 118.585 1.018 RESID 102 (Q): HA 4.151 4.151 4.255 -0.104 RESID 102 (Q): C 176.318 176.318 175.607 0.711 RESID 102 (Q): CA 56.038 56.038 57.124 -1.087 RESID 102 (Q): CB 29.479 29.479 29.706 -0.227 RESID 102 (Q): H 8.223 8.223 8.029 0.194 RESID 103 (E): N 120.937 120.937 119.768 1.169 RESID 103 (E): HA 4.139 4.139 4.176 -0.037 RESID 103 (E): C 177.252 177.252 176.274 0.978 RESID 103 (E): CA 57.052 57.052 57.030 0.022 RESID 103 (E): CB 30.312 30.312 28.847 1.465 RESID 103 (E): H 8.300 8.300 8.340 -0.040 RESID 104 (G): N 108.984 108.984 112.893 -3.909 RESID 104 (G): C 174.319 174.319 172.655 1.664 RESID 104 (G): CA 45.491 45.491 44.913 0.578 RESID 104 (G): H 8.362 8.362 7.985 0.377 RESID 105 (K): N 119.978 119.978 124.033 -4.055 RESID 105 (K): HA 4.265 4.265 3.947 0.318 RESID 105 (K): C 176.714 176.714 175.843 0.871 RESID 105 (K): CA 56.271 56.271 57.066 -0.795 RESID 105 (K): CB 33.275 33.275 31.803 1.472 RESID 105 (K): H 7.994 7.994 8.240 -0.246 RESID 106 (T): N 114.432 114.432 115.144 -0.712 RESID 106 (T): HA 4.205 4.205 4.382 -0.177 RESID 106 (T): C 174.055 174.055 174.941 -0.886 RESID 106 (T): CA 61.841 61.841 62.663 -0.822 RESID 106 (T): CB 69.768 69.768 69.394 0.374 RESID 106 (T): H 8.030 8.030 7.492 0.538 RESID 107 (Y): N 122.272 122.272 121.347 0.925 RESID 107 (Y): HA 4.506 4.506 4.851 -0.345 RESID 107 (Y): C 175.340 175.340 174.660 0.680 RESID 107 (Y): CA 57.651 57.651 55.540 2.111 RESID 107 (Y): CB 39.115 39.115 37.953 1.162 RESID 107 (Y): H 8.157 8.157 7.127 1.030 RESID 108 (I): N 123.219 123.219 120.061 3.158 RESID 108 (I): HA 3.988 3.988 4.472 -0.484 RESID 108 (I): C 175.857 175.857 175.055 0.802 RESID 108 (I): CA 60.583 60.583 60.681 -0.098 RESID 108 (I): CB 39.016 39.016 39.924 -0.908 RESID 108 (I): H 8.039 8.039 7.372 0.667 RESID 109 (Q): N 124.364 124.364 125.516 -1.152 RESID 109 (Q): HA 4.105 4.105 4.473 -0.368 RESID 109 (Q): C 176.494 176.494 176.004 0.490 RESID 109 (Q): CA 56.295 56.295 56.120 0.174 RESID 109 (Q): CB 29.114 29.114 29.290 -0.176 RESID 109 (Q): H 8.351 8.351 8.649 -0.298 RESID 110 (G): N 110.412 110.412 111.084 -0.672 RESID 110 (G): C 173.945 173.945 174.792 -0.847 RESID 110 (G): CA 45.280 45.280 45.294 -0.014 RESID 110 (G): H 8.393 8.393 8.495 -0.102 RESID 111 (E): N 119.844 119.844 119.334 0.510 RESID 111 (E): HA 4.364 4.364 4.339 0.025 RESID 111 (E): C 176.835 176.835 175.820 1.015 RESID 111 (E): CA 56.102 56.102 57.401 -1.299 RESID 111 (E): CB 31.042 31.042 30.555 0.487 RESID 111 (E): H 8.048 8.048 8.293 -0.245 RESID 112 (T): N 115.918 115.918 113.316 2.602 RESID 112 (T): HA 4.542 4.542 4.868 -0.326 RESID 112 (T): C 173.604 173.604 173.110 0.494 RESID 112 (T): CA 59.839 59.839 59.277 0.562 RESID 112 (T): CB 68.958 68.958 70.745 -1.786 RESID 112 (T): H 8.316 8.316 7.811 0.505 RESID 113 (P): HA 4.245 4.245 4.459 -0.214 RESID 113 (P): C 178.355 178.355 178.225 0.130 RESID 113 (P): CA 64.445 64.445 65.312 -0.867 RESID 113 (P): CB 31.900 31.900 32.339 -0.439 RESID 114 (E): N 117.729 117.729 115.906 1.823 RESID 114 (E): HA 4.044 4.044 4.036 0.008 RESID 114 (E): C 178.505 178.505 177.599 0.906 RESID 114 (E): CA 58.862 58.862 57.400 1.462 RESID 114 (E): CB 29.464 29.464 28.154 1.310 RESID 114 (E): H 8.486 8.486 8.894 -0.408 RESID 115 (Q): N 120.000 120.000 120.250 -0.250 RESID 115 (Q): HA 4.073 4.073 4.051 0.022 RESID 115 (Q): C 177.747 177.747 177.614 0.133 RESID 115 (Q): CA 57.373 57.373 58.749 -1.376 RESID 115 (Q): CB 28.959 28.959 28.946 0.013 RESID 115 (Q): H 7.950 7.950 7.433 0.517 RESID 116 (A): N 123.137 123.137 121.977 1.160 RESID 116 (A): HA 4.054 4.054 3.883 0.171 RESID 116 (A): C 179.219 179.219 179.730 -0.511 RESID 116 (A): CA 54.150 54.150 55.223 -1.073 RESID 116 (A): CB 18.688 18.688 17.793 0.895 RESID 116 (A): H 8.308 8.308 7.713 0.595 RESID 117 (N): N 115.870 115.870 117.881 -2.011 RESID 117 (N): HA 4.493 4.493 4.361 0.132 RESID 117 (N): C 176.252 176.252 177.279 -1.027 RESID 117 (N): CA 54.662 54.662 56.163 -1.501 RESID 117 (N): CB 38.772 38.772 38.175 0.597 RESID 117 (N): H 8.216 8.216 7.834 0.382 RESID 118 (A): N 121.741 121.741 121.047 0.694 RESID 118 (A): HA 4.086 4.086 4.244 -0.158 RESID 118 (A): C 179.153 179.153 179.280 -0.127 RESID 118 (A): CA 54.154 54.154 53.546 0.608 RESID 118 (A): CB 18.741 18.741 18.522 0.219 RESID 118 (A): H 7.852 7.852 8.219 -0.367 RESID 119 (R): N 117.528 117.528 117.901 -0.373 RESID 119 (R): HA 4.014 4.014 4.315 -0.301 RESID 119 (R): C 177.593 177.593 177.205 0.388 RESID 119 (R): CA 58.086 58.086 56.627 1.459 RESID 119 (R): CB 30.387 30.387 30.290 0.097 RESID 119 (R): H 7.897 7.897 8.010 -0.113 RESID 120 (Y): N 119.079 119.079 120.285 -1.206 RESID 120 (Y): HA 4.347 4.347 4.322 0.025 RESID 120 (Y): C 176.549 176.549 175.189 1.360 RESID 120 (Y): CA 59.157 59.157 60.060 -0.903 RESID 120 (Y): CB 38.425 38.425 39.044 -0.619 RESID 120 (Y): H 7.861 7.861 7.706 0.155 RESID 121 (L): N 120.192 120.192 120.577 -0.385 RESID 121 (L): HA 4.036 4.036 4.368 -0.332 RESID 121 (L): C 178.076 178.076 176.368 1.708 RESID 121 (L): CA 55.859 55.859 54.077 1.782 RESID 121 (L): CB 42.330 42.330 40.493 1.837 RESID 121 (L): H 7.906 7.906 7.367 0.539 RESID 122 (K): N 119.592 119.592 120.543 -0.951 RESID 122 (K): HA 4.107 4.107 3.881 0.226 RESID 122 (K): C 177.076 177.076 174.906 2.170 RESID 122 (K): CA 57.162 57.162 57.684 -0.522 RESID 122 (K): CB 32.829 32.829 32.981 -0.152 RESID 122 (K): H 7.837 7.837 7.748 0.089 RESID 123 (R): N 120.579 120.579 119.292 1.287 RESID 123 (R): HA 4.205 4.205 4.541 -0.336 RESID 123 (R): C 177.000 177.000 175.950 1.050 RESID 123 (R): CA 56.805 56.805 56.297 0.508 RESID 123 (R): CB 30.714 30.714 29.694 1.020 RESID 123 (R): H 7.963 7.963 8.536 -0.573 RESID 124 (V): N 119.201 119.201 118.355 0.846 RESID 124 (V): HA 3.972 3.972 4.238 -0.266 RESID 124 (V): C 177.109 177.109 176.047 1.062 RESID 124 (V): CA 62.807 62.807 61.903 0.904 RESID 124 (V): CB 32.573 32.573 32.953 -0.380 RESID 124 (V): H 8.021 8.021 7.864 0.157 RESID 125 (G): N 110.920 110.920 110.292 0.628 RESID 125 (G): C 174.121 174.121 173.756 0.365 RESID 125 (G): CA 45.477 45.477 45.849 -0.371 RESID 125 (G): H 8.232 8.232 8.532 -0.300 RESID 126 (A): N 122.742 122.742 128.637 -5.895 RESID 126 (A): HA 4.200 4.200 4.600 -0.400 RESID 126 (A): C 177.835 177.835 176.285 1.550 RESID 126 (A): CA 52.604 52.604 52.157 0.447 RESID 126 (A): CB 19.365 19.365 20.792 -1.427 RESID 126 (A): H 7.975 7.975 8.042 -0.067 RESID 127 (A): N 121.841 121.841 121.973 -0.132 RESID 127 (A): HA 4.167 4.167 4.640 -0.473 RESID 127 (A): C 177.747 177.747 175.510 2.237 RESID 127 (A): CA 52.630 52.630 52.482 0.148 RESID 127 (A): CB 19.223 19.223 20.322 -1.099 RESID 127 (A): H 8.167 8.167 8.048 0.119 RESID 128 (N): N 116.418 116.418 118.588 -2.170 RESID 128 (N): HA 4.583 4.583 4.891 -0.308 RESID 128 (N): C 175.131 175.131 173.751 1.380 RESID 128 (N): CA 53.322 53.322 53.874 -0.552 RESID 128 (N): CB 38.847 38.847 40.064 -1.217 RESID 128 (N): H 8.215 8.215 8.285 -0.070 RESID 129 (N): N 118.026 118.026 118.904 -0.878 RESID 129 (N): HA 4.567 4.567 4.896 -0.329 RESID 129 (N): C 175.155 175.155 173.302 1.853 RESID 129 (N): CA 53.480 53.480 54.157 -0.677 RESID 129 (N): CB 38.787 38.787 39.341 -0.554 RESID 129 (N): H 8.224 8.224 8.513 -0.289 RESID 130 (Q): N 119.026 119.026 120.616 -1.590 RESID 130 (Q): HA 4.185 4.185 4.828 -0.643 RESID 130 (Q): C 175.568 175.568 173.659 1.909 RESID 130 (Q): CA 56.182 56.182 54.909 1.273 RESID 130 (Q): CB 29.460 29.460 32.168 -2.708 RESID 130 (Q): H 8.218 8.218 8.428 -0.210 RESID 131 (N): N 119.416 119.416 119.989 -0.573 RESID 131 (N): HA 4.878 4.878 5.092 -0.214 RESID 131 (N): C 173.421 173.421 173.258 0.163 RESID 131 (N): CA 51.273 51.273 51.132 0.141 RESID 131 (N): CB 38.907 38.907 40.232 -1.325 RESID 131 (N): H 8.350 8.350 8.518 -0.168 RESID 132 (P): HA 4.307 4.307 4.323 -0.016 RESID 132 (P): C 176.890 176.890 176.060 0.830 RESID 132 (P): CA 63.235 63.235 63.103 0.132 RESID 132 (P): CB 32.138 32.138 32.026 0.112 RESID 133 (A): N 122.558 122.558 126.572 -4.014 RESID 133 (A): HA 4.202 4.202 4.234 -0.032 RESID 133 (A): C 177.747 177.747 177.525 0.222 RESID 133 (A): CA 52.465 52.465 52.155 0.310 RESID 133 (A): CB 19.155 19.155 18.750 0.405 RESID 133 (A): H 8.187 8.187 8.386 -0.199 RESID 134 (A): N 122.193 122.193 122.669 -0.476 RESID 134 (A): HA 4.163 4.163 4.136 0.027 RESID 134 (A): C 177.953 177.953 176.787 1.166 RESID 134 (A): CA 52.725 52.725 52.257 0.468 RESID 134 (A): CB 19.312 19.312 18.664 0.648 RESID 134 (A): H 8.038 8.038 7.872 0.166 RESID 135 (E): N 118.884 118.884 118.522 0.362 RESID 135 (E): HA 4.136 4.136 4.324 -0.188 RESID 135 (E): C 176.274 176.274 175.245 1.029 RESID 135 (E): CA 56.686 56.686 55.807 0.879 RESID 135 (E): CB 30.476 30.476 30.234 0.242 RESID 135 (E): H 8.231 8.231 8.448 -0.217 RESID 136 (D): N 120.916 120.916 121.030 -0.114 RESID 136 (D): HA 4.480 4.480 4.635 -0.155 RESID 136 (D): C 176.615 176.615 176.716 -0.101 RESID 136 (D): CA 54.701 54.701 53.460 1.241 RESID 136 (D): CB 41.317 41.317 42.370 -1.053 RESID 136 (D): H 8.258 8.258 8.038 0.220 RESID 137 (K): N 121.719 121.719 120.430 1.289 RESID 137 (K): HA 4.210 4.210 4.209 0.001 RESID 137 (K): C 177.483 177.483 176.647 0.836 RESID 137 (K): CA 56.745 56.745 56.651 0.094 RESID 137 (K): CB 32.522 32.522 31.666 0.856 RESID 137 (K): H 8.284 8.284 8.561 -0.277 RESID 138 (G): N 108.480 108.480 108.549 -0.069 RESID 138 (G): C 174.154 174.154 173.287 0.867 RESID 138 (G): CA 45.663 45.663 44.749 0.914 RESID 138 (G): H 8.377 8.377 8.076 0.301 RESID 139 (A): N 122.732 122.732 125.786 -3.054 RESID 139 (A): HA 4.300 4.300 4.424 -0.124 RESID 139 (A): C 178.164 178.164 176.960 1.204 RESID 139 (A): CA 52.793 52.793 52.023 0.770 RESID 139 (A): CB 19.354 19.354 20.196 -0.842 RESID 139 (A): H 8.006 8.006 8.700 -0.694 RESID 140 (T): N 112.414 112.414 121.110 -8.696 RESID 140 (T): HA 4.285 4.285 4.216 0.069 RESID 140 (T): C 174.670 174.670 174.123 0.547 RESID 140 (T): CA 61.672 61.672 62.569 -0.897 RESID 140 (T): CB 69.764 69.764 67.807 1.957 RESID 140 (T): H 8.091 8.091 8.474 -0.383 RESID 141 (T): N 118.127 118.127 119.033 -0.906 RESID 141 (T): HA 4.538 4.538 4.183 0.355 RESID 141 (T): C 172.989 172.989 173.608 -0.619 RESID 141 (T): CA 59.935 59.935 62.817 -2.882 RESID 141 (T): CB 69.680 69.680 68.114 1.566 RESID 141 (T): H 8.135 8.135 8.205 -0.070 RESID 142 (P): HA 4.305 4.305 4.297 0.008 RESID 142 (P): C 177.098 177.098 177.733 -0.635 RESID 142 (P): CA 63.549 63.549 64.410 -0.861 RESID 142 (P): CB 32.102 32.102 32.167 -0.065 RESID 143 (A): N 123.195 123.195 119.972 3.223 RESID 143 (A): HA 4.205 4.205 4.134 0.071 RESID 143 (A): C 178.307 178.307 177.060 1.247 RESID 143 (A): CA 52.886 52.886 52.876 0.010 RESID 143 (A): CB 19.282 19.282 17.733 1.549 RESID 143 (A): H 8.327 8.327 8.367 -0.040 RESID 144 (S): N 114.303 114.303 112.642 1.661 RESID 144 (S): HA 4.324 4.324 4.459 -0.135 RESID 144 (S): C 175.231 175.231 173.653 1.578 RESID 144 (S): CA 58.478 58.478 58.005 0.473 RESID 144 (S): CB 63.893 63.893 64.020 -0.127 RESID 144 (S): H 8.192 8.192 8.020 0.172 RESID 145 (K): N 122.586 122.586 122.699 -0.113 RESID 145 (K): HA 4.175 4.175 4.541 -0.366 RESID 145 (K): C 177.331 177.331 174.937 2.394 RESID 145 (K): CA 57.218 57.218 56.592 0.626 RESID 145 (K): CB 32.760 32.760 32.373 0.387 RESID 145 (K): H 8.343 8.343 7.819 0.524 RESID 146 (E): N 120.369 120.369 120.909 -0.540 RESID 146 (E): HA 4.140 4.140 4.525 -0.385 RESID 146 (E): C 177.356 177.356 175.307 2.049 RESID 146 (E): CA 56.956 56.956 56.289 0.667 RESID 146 (E): CB 29.880 29.880 31.107 -1.227 RESID 146 (E): H 8.267 8.267 8.039 0.228 RESID 147 (E): N 120.931 120.931 121.055 -0.124 RESID 147 (E): HA 4.119 4.119 4.546 -0.427 RESID 147 (E): C 177.176 177.176 174.633 2.543 RESID 147 (E): CA 57.401 57.401 56.840 0.561 RESID 147 (E): CB 30.145 30.145 30.644 -0.499 RESID 147 (E): H 8.237 8.237 8.841 -0.604 RESID 148 (A): N 123.637 123.637 128.191 -4.554 RESID 148 (A): HA 4.163 4.163 4.482 -0.319 RESID 148 (A): C 178.562 178.562 176.271 2.291 RESID 148 (A): CA 53.382 53.382 52.461 0.921 RESID 148 (A): CB 18.897 18.897 19.703 -0.806 RESID 148 (A): H 8.167 8.167 8.827 -0.660 RESID 149 (K): N 118.968 118.968 121.769 -2.801 RESID 149 (K): HA 4.147 4.147 4.521 -0.374 RESID 149 (K): C 177.645 177.645 175.122 2.523 RESID 149 (K): CA 57.162 57.162 56.433 0.729 RESID 149 (K): CB 32.812 32.812 32.036 0.776 RESID 149 (K): H 8.048 8.048 8.082 -0.034 RESID 150 (K): N 121.244 121.244 123.426 -2.182 RESID 150 (K): HA 4.147 4.147 4.526 -0.379 RESID 150 (K): C 177.582 177.582 175.583 1.999 RESID 150 (K): CA 57.401 57.401 55.747 1.654 RESID 150 (K): CB 32.994 32.994 32.932 0.062 RESID 150 (K): H 8.131 8.131 8.372 -0.241 RESID 151 (S): N 115.843 115.843 115.566 0.277 RESID 151 (S): HA 4.311 4.311 4.306 0.005 RESID 151 (S): C 175.417 175.417 173.316 2.101 RESID 151 (S): CA 59.247 59.247 58.829 0.418 RESID 151 (S): CB 63.593 63.593 63.371 0.222 RESID 151 (S): H 8.229 8.229 8.714 -0.485 RESID 152 (E): N 122.338 122.338 124.330 -1.992 RESID 152 (E): HA 4.144 4.144 4.516 -0.372 RESID 152 (E): C 177.135 177.135 174.503 2.632 RESID 152 (E): CA 57.430 57.430 57.145 0.285 RESID 152 (E): CB 30.208 30.208 30.031 0.177 RESID 152 (E): H 8.312 8.312 8.578 -0.266 RESID 153 (A): N 123.058 123.058 123.217 -0.159 RESID 153 (A): HA 4.130 4.130 4.559 -0.429 RESID 153 (A): C 178.426 178.426 175.647 2.779 RESID 153 (A): CA 53.321 53.321 52.229 1.092 RESID 153 (A): CB 18.996 18.996 19.775 -0.779 RESID 153 (A): H 8.092 8.092 8.091 0.001 RESID 154 (A): N 121.307 121.307 124.264 -2.957 RESID 154 (A): HA 4.150 4.150 4.769 -0.619 RESID 154 (A): C 178.483 178.483 175.711 2.772 RESID 154 (A): CA 53.174 53.174 52.298 0.876 RESID 154 (A): CB 19.013 19.013 20.194 -1.181 RESID 154 (A): H 8.013 8.013 8.195 -0.182 RESID 155 (A): N 121.517 121.517 125.010 -3.493 RESID 155 (A): HA 4.150 4.150 5.209 -1.059 RESID 155 (A): C 178.670 178.670 176.361 2.309 RESID 155 (A): CA 53.136 53.136 51.520 1.616 RESID 155 (A): CB 19.055 19.055 20.998 -1.943 RESID 155 (A): H 7.986 7.986 8.790 -0.804 RESID 156 (K): N 118.967 118.967 122.353 -3.386 RESID 156 (K): HA 4.123 4.123 4.640 -0.517 RESID 156 (K): C 177.120 177.120 175.239 1.881 RESID 156 (K): CA 57.118 57.118 55.875 1.243 RESID 156 (K): CB 32.901 32.901 34.065 -1.164 RESID 156 (K): H 8.054 8.054 8.790 -0.736 RESID 157 (N): N 117.758 117.758 121.571 -3.813 RESID 157 (N): HA 4.500 4.500 4.851 -0.351 RESID 157 (N): C 175.326 175.326 175.142 0.184 RESID 157 (N): CA 54.458 54.458 53.231 1.227 RESID 157 (N): CB 38.994 38.994 38.590 0.404 RESID 157 (N): H 8.207 8.207 8.694 -0.487 RESID 158 (A): N 123.238 123.238 122.813 0.425 RESID 158 (A): HA 4.194 4.194 4.170 0.024 RESID 158 (A): C 178.494 178.494 176.613 1.881 RESID 158 (A): CA 53.028 53.028 52.336 0.693 RESID 158 (A): CB 19.069 19.069 18.604 0.465 RESID 158 (A): H 8.066 8.066 7.941 0.125 RESID 159 (G): N 106.816 106.816 107.223 -0.407 RESID 159 (G): C 174.529 174.529 173.508 1.021 RESID 159 (G): CA 45.508 45.508 45.461 0.047 RESID 159 (G): H 8.262 8.262 9.173 -0.911 RESID 160 (K): N 119.667 119.667 120.355 -0.688 RESID 160 (K): HA 4.204 4.204 5.128 -0.924 RESID 160 (K): C 176.769 176.769 175.515 1.254 RESID 160 (K): CA 56.333 56.333 56.169 0.164 RESID 160 (K): CB 33.206 33.206 35.166 -1.960 RESID 160 (K): H 7.972 7.972 9.285 -1.313 RESID 161 (A): N 124.164 124.164 123.432 0.732 RESID 161 (A): HA 4.204 4.204 5.304 -1.100 RESID 161 (A): C 177.692 177.692 175.366 2.326 RESID 161 (A): CA 52.607 52.607 51.837 0.770 RESID 161 (A): CB 19.264 19.264 21.185 -1.921 RESID 161 (A): H 8.220 8.220 8.791 -0.571 RESID 162 (A): N 122.558 122.558 120.806 1.752 RESID 162 (A): HA 4.196 4.196 5.191 -0.995 RESID 162 (A): C 178.479 178.479 177.018 1.461 RESID 162 (A): CA 52.814 52.814 52.159 0.655 RESID 162 (A): CB 19.324 19.324 20.187 -0.863 RESID 162 (A): H 8.145 8.145 10.484 -2.339 RESID 163 (G): N 107.088 107.088 108.532 -1.444 RESID 163 (G): C 174.176 174.176 172.506 1.670 RESID 163 (G): CA 45.398 45.398 44.719 0.679 RESID 163 (G): H 8.221 8.221 8.809 -0.588 RESID 164 (K): N 119.914 119.914 119.750 0.164 RESID 164 (K): HA 4.208 4.208 4.984 -0.776 RESID 164 (K): C 176.285 176.285 175.375 0.910 RESID 164 (K): CA 56.210 56.210 56.031 0.179 RESID 164 (K): CB 33.330 33.330 34.902 -1.572 RESID 164 (K): H 7.985 7.985 9.201 -1.216 RESID 165 (A): N 124.487 124.487 126.308 -1.821 RESID 165 (A): HA 4.207 4.207 5.232 -1.025 RESID 165 (A): C 177.450 177.450 175.376 2.074 RESID 165 (A): CA 52.085 52.085 51.444 0.641 RESID 165 (A): CB 19.379 19.379 21.127 -1.748 RESID 165 (A): H 8.195 8.195 8.610 -0.415 RESID 166 (L): N 122.587 122.587 121.304 1.283 RESID 166 (L): HA 4.490 4.490 4.642 -0.152 RESID 166 (L): C 175.557 175.557 174.441 1.116 RESID 166 (L): CA 52.863 52.863 54.173 -1.310 RESID 166 (L): CB 41.637 41.637 43.974 -2.337 RESID 166 (L): H 8.171 8.171 8.256 -0.085 RESID 167 (P): HA 4.329 4.329 4.551 -0.222 RESID 167 (P): C 177.120 177.120 175.355 1.765 RESID 167 (P): CA 62.975 62.975 62.779 0.196 RESID 167 (P): CB 32.288 32.288 31.903 0.385 RESID 168 (K): N 121.028 121.028 120.195 0.833 RESID 168 (K): HA 4.232 4.232 4.650 -0.418 RESID 168 (K): C 177.186 177.186 174.910 2.276 RESID 168 (K): CA 56.533 56.533 55.637 0.896 RESID 168 (K): CB 33.177 33.177 34.626 -1.448 RESID 168 (K): H 8.407 8.407 8.384 0.023 RESID 169 (T): N 114.199 114.199 115.010 -0.811 RESID 169 (T): HA 4.302 4.302 4.649 -0.347 RESID 169 (T): C 174.626 174.626 173.179 1.447 RESID 169 (T): CA 61.484 61.484 61.448 0.036 RESID 169 (T): CB 69.446 69.446 70.325 -0.879 RESID 169 (T): H 8.066 8.066 8.692 -0.626 RESID 170 (S): N 117.128 117.128 118.312 -1.184 RESID 170 (S): HA 4.670 4.670 4.655 0.015 RESID 170 (S): C 174.275 174.275 173.103 1.172 RESID 170 (S): CA 58.323 58.323 58.487 -0.164 RESID 170 (S): CB 63.519 63.519 64.063 -0.544 RESID 170 (S): H 8.252 8.252 8.593 -0.341 RESID 171 (A): N 125.482 125.482 124.734 0.748 RESID 171 (A): HA 4.238 4.238 4.635 -0.397 RESID 171 (A): C 177.683 177.683 176.069 1.614 RESID 171 (A): CA 52.580 52.580 51.091 1.489 RESID 171 (A): CB 19.397 19.397 18.669 0.728 RESID 171 (A): H 8.256 8.256 8.066 0.190 RESID 172 (V): N 118.703 118.703 116.506 2.197 RESID 172 (V): HA 3.906 3.906 4.040 -0.134 RESID 172 (V): C 176.077 176.077 176.143 -0.066 RESID 172 (V): CA 62.194 62.194 62.359 -0.165 RESID 172 (V): CB 32.858 32.858 32.778 0.080 RESID 172 (V): H 7.944 7.944 7.655 0.289 RESID 173 (K): N 124.438 124.438 123.021 1.417 RESID 173 (K): C 176.175 176.175 175.077 1.098 RESID 173 (K): CA 57.432 57.432 57.557 -0.125 RESID 173 (K): CB 29.838 29.838 31.330 -1.492 RESID 173 (K): H 8.225 8.225 8.745 -0.520 N HA C CA CB H RESID 3 (D): -1.622 ----- -0.563 0.533 -1.277 -0.170 RESID 4 (E): -0.275 -0.330 -0.980 0.612 -0.264 -0.077 RESID 5 (A): -1.565 0.234 0.743 -1.286 1.607 0.136 RESID 6 (T): -2.582 0.175 1.956 -0.869 2.492 -0.433 RESID 7 (D): 0.161 -0.405 1.181 1.422 -2.092 0.003 RESID 8 (A): 0.935 -0.331 0.374 0.088 -0.180 -0.345 RESID 9 (A): -0.399 -0.440 0.794 0.638 -0.444 0.279 RESID 10 (R): -1.386 -0.285 0.309 0.827 1.396 -0.218 RESID 11 (N): -1.422 0.051 0.802 -0.455 0.074 -0.430 RESID 12 (N): 2.734 0.207 0.525 -0.202 1.073 0.233 RESID 13 (D): -0.198 0.181 0.146 -0.879 0.458 -0.549 RESID 14 (G): 5.555 ----- 1.068 0.239 ----- 0.278 RESID 15 (A): -3.245 -0.371 0.205 2.998 -0.038 0.664 RESID 16 (Y): -7.233 0.146 0.475 -1.880 0.995 -0.334 RESID 17 (Y): 0.825 -0.307 0.147 -0.343 -0.732 0.571 RESID 18 (L): 1.238 0.140 0.092 -0.506 0.577 0.389 RESID 19 (Q): 2.814 0.009 0.864 -0.293 1.481 0.327 RESID 20 (T): 2.496 -0.306 1.462 -0.275 0.318 0.399 RESID 21 (Q): 3.682 0.244 0.983 -0.405 2.826 0.159 RESID 22 (F): -3.700 0.365 0.165 -1.427 0.848 -0.002 RESID 23 (T): -5.033 0.413 1.021 -0.787 1.096 0.354 RESID 24 (N): -2.428 0.032 0.717 1.072 0.570 -0.287 RESID 25 (A): -3.706 -0.253 0.168 0.102 -0.938 0.265 RESID 26 (D): -2.481 0.026 0.973 -1.759 0.285 -0.614 RESID 27 (K): 1.736 -0.098 1.470 -0.123 0.647 -0.610 RESID 28 (V): -0.143 -1.114 -0.116 -0.139 -1.104 0.563 RESID 29 (N): -0.352 0.071 1.400 -0.184 -0.589 -0.433 RESID 30 (E): 0.205 0.120 -0.525 0.005 0.011 -0.344 RESID 31 (Y): 0.817 0.096 1.272 1.674 0.740 -0.218 RESID 32 (L): -0.175 0.071 1.576 0.412 0.078 0.378 RESID 33 (A): 1.327 -0.038 1.281 0.393 -0.937 -0.348 RESID 34 (Q): -0.747 -0.207 0.426 -0.650 -0.471 -0.181 RESID 35 (H): -6.681 -0.133 -1.183 -0.152 -3.018 -0.738 RESID 36 (D): 0.447 -0.323 -0.742 1.508 3.141 -0.674 RESID 37 (G): -5.266 ----- 1.722 -0.023 ----- 0.042 RESID 38 (E): 1.049 0.161 0.723 0.281 0.553 -0.305 RESID 39 (I): 1.859 -0.071 0.021 -0.205 0.076 0.084 RESID 40 (R): -1.646 -0.021 0.052 1.342 0.002 0.201 RESID 41 (A): -1.452 -0.023 1.294 0.120 -0.123 -0.508 RESID 42 (E): -1.605 0.017 1.079 0.896 0.459 -0.359 RESID 43 (A): 1.966 -0.442 -0.130 1.257 -1.111 0.531 RESID 44 (A): -4.784 -0.129 -0.390 0.619 -0.786 0.440 RESID 45 (A): -4.380 -0.344 1.287 -0.818 0.419 -0.533 RESID 46 (D): 4.602 -0.414 1.339 1.704 0.373 -0.062 RESID 47 (P): ----- -0.192 1.487 1.079 0.225 ----- RESID 48 (A): -1.960 0.200 2.426 -0.043 -0.271 0.115 RESID 49 (V): 3.875 -0.335 -0.518 1.074 -0.879 0.328 RESID 50 (V): -0.534 -0.033 2.465 -0.262 1.836 0.162 RESID 51 (A): -1.341 0.135 1.230 -0.169 0.161 -0.093 RESID 52 (A): 0.412 0.119 1.302 -0.329 -0.026 -0.133 RESID 53 (K): 2.975 -0.422 -1.307 -0.705 -0.374 0.871 RESID 54 (A): -0.205 -0.036 1.611 0.695 -0.769 -0.472 RESID 55 (A): -2.568 -0.081 0.202 0.339 -1.131 -0.319 RESID 56 (L): 1.370 -0.019 0.622 -0.189 0.751 -0.746 RESID 57 (D): 1.056 -0.236 0.554 0.633 -1.196 0.539 RESID 58 (A): -2.202 -0.290 -0.172 -0.722 -1.613 -0.789 RESID 59 (V): -0.605 0.071 -0.196 -0.329 1.256 -0.320 RESID 60 (E): 2.003 -0.075 0.600 -1.492 0.304 0.336 RESID 61 (G): 2.275 ----- 0.692 1.203 ----- 0.039 RESID 62 (G): 0.983 ----- 0.235 0.069 ----- 0.028 RESID 63 (S): 0.409 0.154 0.249 1.568 0.169 0.227 RESID 64 (H): ----- 0.069 -0.362 -0.294 -0.719 ----- RESID 65 (N): -1.888 -0.028 -0.275 0.261 -0.111 0.907 RESID 66 (Y): -2.843 -0.528 -0.872 0.747 0.348 -0.793 RESID 67 (G): -1.038 ----- 0.947 0.384 ----- -0.361 RESID 68 (E): -1.192 -0.109 0.674 0.153 0.127 0.227 RESID 69 (V): -0.761 0.050 2.360 -0.550 -0.402 -0.567 RESID 70 (K): 3.114 0.062 0.048 1.279 0.925 0.225 RESID 71 (A): -0.717 -0.024 1.389 0.079 -0.065 0.193 RESID 72 (A): -2.025 0.090 2.118 -0.077 -0.124 -0.100 RESID 73 (Y): -0.219 0.068 -2.069 -0.486 -0.586 -1.018 RESID 74 (E): 0.702 -0.461 0.352 -0.488 -0.668 -0.169 RESID 75 (A): -2.548 -0.015 0.523 -0.046 -0.215 0.090 RESID 76 (A): -1.593 -0.007 1.827 0.204 -1.067 -0.506 RESID 77 (F): -0.058 -0.187 -0.316 0.764 -0.502 0.365 RESID 78 (N): -0.024 0.156 0.576 0.501 0.226 0.148 RESID 79 (N): -2.863 0.187 0.975 -0.378 0.089 -0.249 RESID 80 (A): 0.687 0.266 -0.009 -0.057 1.270 -0.403 RESID 81 (F): -0.521 -0.444 -0.306 1.699 0.806 1.072 RESID 82 (N): -1.132 0.333 0.615 0.516 -0.121 -0.151 RESID 83 (A): -1.415 0.116 1.985 0.619 -0.363 -0.299 RESID 84 (V): 0.220 0.048 1.199 -0.236 0.277 0.415 RESID 85 (R): 1.187 -0.064 0.065 1.180 0.384 0.770 RESID 86 (N): -2.009 -0.157 0.243 0.886 0.119 -0.417 RESID 87 (K): -1.303 0.031 0.643 -0.119 -0.877 -0.518 RESID 88 (Y): 1.147 -0.294 0.656 1.415 0.256 -0.272 RESID 89 (V): 1.823 -0.479 0.306 1.684 0.489 0.004 RESID 90 (Q): -1.816 -0.081 0.150 -0.364 -0.198 -0.583 RESID 91 (R): -0.655 -0.114 0.017 -0.494 -0.025 -0.156 RESID 92 (F): -0.245 -0.475 0.521 0.570 0.176 -0.632 RESID 93 (Q): -1.357 0.079 0.047 -0.274 -0.558 -0.170 RESID 94 (A): -1.930 0.077 -1.001 -1.200 0.409 -0.774 RESID 95 (T): -6.679 -0.013 -1.463 -2.051 0.864 -0.286 RESID 96 (Y): 3.768 -0.201 -0.471 -1.186 0.925 -0.081 RESID 97 (N): 2.515 -0.325 -0.244 -0.096 -0.679 0.324 RESID 98 (N): -1.392 0.053 -0.930 -2.019 1.447 0.377 RESID 99 (A): 0.878 0.074 -0.106 -1.513 0.143 -0.384 RESID 100 (T): 5.664 -0.208 0.569 -0.085 -0.323 0.240 RESID 101 (E): 0.593 -0.323 0.910 0.652 -0.053 0.213 RESID 102 (Q): 1.018 -0.104 0.711 -1.087 -0.227 0.194 RESID 103 (E): 1.169 -0.037 0.978 0.022 1.465 -0.040 RESID 104 (G): -3.909 ----- 1.664 0.578 ----- 0.377 RESID 105 (K): -4.055 0.318 0.871 -0.795 1.472 -0.246 RESID 106 (T): -0.712 -0.177 -0.886 -0.822 0.374 0.538 RESID 107 (Y): 0.925 -0.345 0.680 2.111 1.162 1.030 RESID 108 (I): 3.158 -0.484 0.802 -0.098 -0.908 0.667 RESID 109 (Q): -1.152 -0.368 0.490 0.174 -0.176 -0.298 RESID 110 (G): -0.672 ----- -0.847 -0.014 ----- -0.102 RESID 111 (E): 0.510 0.025 1.015 -1.299 0.487 -0.245 RESID 112 (T): 2.602 -0.326 0.494 0.562 -1.786 0.505 RESID 113 (P): ----- -0.214 0.130 -0.867 -0.439 ----- RESID 114 (E): 1.823 0.008 0.906 1.462 1.310 -0.408 RESID 115 (Q): -0.250 0.022 0.133 -1.376 0.013 0.517 RESID 116 (A): 1.160 0.171 -0.511 -1.073 0.895 0.595 RESID 117 (N): -2.011 0.132 -1.027 -1.501 0.597 0.382 RESID 118 (A): 0.694 -0.158 -0.127 0.608 0.219 -0.367 RESID 119 (R): -0.373 -0.301 0.388 1.459 0.097 -0.113 RESID 120 (Y): -1.206 0.025 1.360 -0.903 -0.619 0.155 RESID 121 (L): -0.385 -0.332 1.708 1.782 1.837 0.539 RESID 122 (K): -0.951 0.226 2.170 -0.522 -0.152 0.089 RESID 123 (R): 1.287 -0.336 1.050 0.508 1.020 -0.573 RESID 124 (V): 0.846 -0.266 1.062 0.904 -0.380 0.157 RESID 125 (G): 0.628 ----- 0.365 -0.371 ----- -0.300 RESID 126 (A): -5.895 -0.400 1.550 0.447 -1.427 -0.067 RESID 127 (A): -0.132 -0.473 2.237 0.148 -1.099 0.119 RESID 128 (N): -2.170 -0.308 1.380 -0.552 -1.217 -0.070 RESID 129 (N): -0.878 -0.329 1.853 -0.677 -0.554 -0.289 RESID 130 (Q): -1.590 -0.643 1.909 1.273 -2.708 -0.210 RESID 131 (N): -0.573 -0.214 0.163 0.141 -1.325 -0.168 RESID 132 (P): ----- -0.016 0.830 0.132 0.112 ----- RESID 133 (A): -4.014 -0.032 0.222 0.310 0.405 -0.199 RESID 134 (A): -0.476 0.027 1.166 0.468 0.648 0.166 RESID 135 (E): 0.362 -0.188 1.029 0.879 0.242 -0.217 RESID 136 (D): -0.114 -0.155 -0.101 1.241 -1.053 0.220 RESID 137 (K): 1.289 0.001 0.836 0.094 0.856 -0.277 RESID 138 (G): -0.069 ----- 0.867 0.914 ----- 0.301 RESID 139 (A): -3.054 -0.124 1.204 0.770 -0.842 -0.694 RESID 140 (T): -8.696 0.069 0.547 -0.897 1.957 -0.383 RESID 141 (T): -0.906 0.355 -0.619 -2.882 1.566 -0.070 RESID 142 (P): ----- 0.008 -0.635 -0.861 -0.065 ----- RESID 143 (A): 3.223 0.071 1.247 0.010 1.549 -0.040 RESID 144 (S): 1.661 -0.135 1.578 0.473 -0.127 0.172 RESID 145 (K): -0.113 -0.366 2.394 0.626 0.387 0.524 RESID 146 (E): -0.540 -0.385 2.049 0.667 -1.227 0.228 RESID 147 (E): -0.124 -0.427 2.543 0.561 -0.499 -0.604 RESID 148 (A): -4.554 -0.319 2.291 0.921 -0.806 -0.660 RESID 149 (K): -2.801 -0.374 2.523 0.729 0.776 -0.034 RESID 150 (K): -2.182 -0.379 1.999 1.654 0.062 -0.241 RESID 151 (S): 0.277 0.005 2.101 0.418 0.222 -0.485 RESID 152 (E): -1.992 -0.372 2.632 0.285 0.177 -0.266 RESID 153 (A): -0.159 -0.429 2.779 1.092 -0.779 0.001 RESID 154 (A): -2.957 -0.619 2.772 0.876 -1.181 -0.182 RESID 155 (A): -3.493 -1.059 2.309 1.616 -1.943 -0.804 RESID 156 (K): -3.386 -0.517 1.881 1.243 -1.164 -0.736 RESID 157 (N): -3.813 -0.351 0.184 1.227 0.404 -0.487 RESID 158 (A): 0.425 0.024 1.881 0.693 0.465 0.125 RESID 159 (G): -0.407 ----- 1.021 0.047 ----- -0.911 RESID 160 (K): -0.688 -0.924 1.254 0.164 -1.960 -1.313 RESID 161 (A): 0.732 -1.100 2.326 0.770 -1.921 -0.571 RESID 162 (A): 1.752 -0.995 1.461 0.655 -0.863 -2.339 RESID 163 (G): -1.444 ----- 1.670 0.679 ----- -0.588 RESID 164 (K): 0.164 -0.776 0.910 0.179 -1.572 -1.216 RESID 165 (A): -1.821 -1.025 2.074 0.641 -1.748 -0.415 RESID 166 (L): 1.283 -0.152 1.116 -1.310 -2.337 -0.085 RESID 167 (P): ----- -0.222 1.765 0.196 0.385 ----- RESID 168 (K): 0.833 -0.418 2.276 0.896 -1.448 0.023 RESID 169 (T): -0.811 -0.347 1.447 0.036 -0.879 -0.626 RESID 170 (S): -1.184 0.015 1.172 -0.164 -0.544 -0.341 RESID 171 (A): 0.748 -0.397 1.614 1.489 0.728 0.190 RESID 172 (V): 2.197 -0.134 -0.066 -0.165 0.080 0.289 RESID 173 (K): 1.417 ----- 1.098 -0.125 -1.492 -0.520 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 165 Average Difference: 0.513 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 180 Average Difference: 0.131 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 172 Average Difference: -0.749 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 172 Average Difference: -0.151 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 161 Average Difference: 0.038 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 165 Average Difference: 0.101 +/- 0.468 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 177.023 -3.408 RESID 2 (A): CA 51.931 51.931 52.540 -0.609 RESID 2 (A): CB 19.336 19.336 18.307 1.029 RESID 3 (D): N 119.221 119.221 120.038 -0.817 RESID 3 (D): C 176.000 176.000 175.846 0.154 RESID 3 (D): CA 54.671 54.671 54.416 0.255 RESID 3 (D): CB 41.168 41.168 40.062 1.106 RESID 3 (D): H 8.604 8.604 8.806 -0.202 RESID 4 (E): N 120.721 120.721 121.474 -0.753 RESID 4 (E): HA 4.141 4.141 4.492 -0.351 RESID 4 (E): C 176.725 176.725 175.303 1.422 RESID 4 (E): CA 57.192 57.192 55.698 1.494 RESID 4 (E): CB 30.124 30.124 29.855 0.269 RESID 4 (E): H 8.524 8.524 7.790 0.734 RESID 5 (A): N 123.768 123.768 130.576 -6.808 RESID 5 (A): HA 4.244 4.244 4.783 -0.539 RESID 5 (A): C 178.450 178.450 177.103 1.347 RESID 5 (A): CA 52.881 52.881 51.687 1.194 RESID 5 (A): CB 19.174 19.174 19.583 -0.409 RESID 5 (A): H 8.381 8.381 8.425 -0.044 RESID 6 (T): N 112.206 112.206 115.974 -3.768 RESID 6 (T): HA 4.186 4.186 4.371 -0.185 RESID 6 (T): C 174.868 174.868 174.365 0.503 RESID 6 (T): CA 62.343 62.343 61.312 1.031 RESID 6 (T): CB 69.818 69.818 68.399 1.419 RESID 6 (T): H 7.993 7.993 8.407 -0.414 RESID 7 (D): N 121.490 121.490 125.442 -3.952 RESID 7 (D): HA 4.480 4.480 4.513 -0.033 RESID 7 (D): C 176.571 176.571 177.841 -1.270 RESID 7 (D): CA 54.839 54.839 53.728 1.111 RESID 7 (D): CB 41.138 41.138 42.724 -1.586 RESID 7 (D): H 8.213 8.213 8.014 0.199 RESID 8 (A): N 123.333 123.333 126.640 -3.307 RESID 8 (A): HA 4.162 4.162 4.200 -0.038 RESID 8 (A): C 178.131 178.131 177.219 0.912 RESID 8 (A): CA 53.132 53.132 53.512 -0.380 RESID 8 (A): CB 19.049 19.049 19.091 -0.042 RESID 8 (A): H 8.070 8.070 8.552 -0.482 RESID 9 (A): N 120.874 120.874 120.816 0.058 RESID 9 (A): HA 4.155 4.155 4.456 -0.301 RESID 9 (A): C 178.241 178.241 175.810 2.431 RESID 9 (A): CA 52.936 52.936 51.347 1.589 RESID 9 (A): CB 18.970 18.970 20.549 -1.579 RESID 9 (A): H 8.037 8.037 8.030 0.007 RESID 10 (R): N 118.211 118.211 119.863 -1.652 RESID 10 (R): HA 4.175 4.175 4.470 -0.295 RESID 10 (R): C 176.395 176.395 175.823 0.572 RESID 10 (R): CA 56.349 56.349 56.120 0.229 RESID 10 (R): CB 30.709 30.709 30.396 0.313 RESID 10 (R): H 7.934 7.934 8.332 -0.398 RESID 11 (N): N 118.115 118.115 118.248 -0.133 RESID 11 (N): HA 4.590 4.590 4.779 -0.189 RESID 11 (N): C 175.253 175.253 175.014 0.239 RESID 11 (N): CA 53.648 53.648 53.530 0.118 RESID 11 (N): CB 38.964 38.964 38.588 0.376 RESID 11 (N): H 8.199 8.199 8.692 -0.493 RESID 12 (N): N 118.415 118.415 117.358 1.057 RESID 12 (N): HA 4.585 4.585 4.868 -0.283 RESID 12 (N): C 175.165 175.165 173.382 1.783 RESID 12 (N): CA 53.604 53.604 52.185 1.419 RESID 12 (N): CB 38.813 38.813 40.170 -1.357 RESID 12 (N): H 8.303 8.303 7.575 0.728 RESID 13 (D): N 119.625 119.625 119.467 0.158 RESID 13 (D): HA 4.481 4.481 4.814 -0.333 RESID 13 (D): C 177.044 177.044 176.046 0.998 RESID 13 (D): CA 54.761 54.761 53.792 0.969 RESID 13 (D): CB 41.221 41.221 41.364 -0.143 RESID 13 (D): H 8.192 8.192 8.434 -0.242 RESID 14 (G): N 108.182 108.182 105.691 2.491 RESID 14 (G): C 174.461 174.461 173.043 1.418 RESID 14 (G): CA 45.614 45.614 45.210 0.404 RESID 14 (G): H 8.268 8.268 8.292 -0.024 RESID 15 (A): N 122.474 122.474 125.042 -2.568 RESID 15 (A): HA 4.128 4.128 4.432 -0.304 RESID 15 (A): C 177.988 177.988 176.708 1.280 RESID 15 (A): CA 52.704 52.704 51.981 0.723 RESID 15 (A): CB 19.039 19.039 19.073 -0.034 RESID 15 (A): H 7.961 7.961 7.886 0.075 RESID 16 (Y): N 118.223 118.223 122.899 -4.676 RESID 16 (Y): HA 4.315 4.315 4.498 -0.183 RESID 16 (Y): C 176.132 176.132 175.004 1.128 RESID 16 (Y): CA 58.709 58.709 55.290 3.419 RESID 16 (Y): CB 38.657 38.657 36.853 1.804 RESID 16 (Y): H 7.961 7.961 8.268 -0.307 RESID 17 (Y): N 119.362 119.362 120.872 -1.510 RESID 17 (Y): HA 4.322 4.322 4.348 -0.026 RESID 17 (Y): C 175.747 175.747 174.517 1.230 RESID 17 (Y): CA 58.323 58.323 59.880 -1.557 RESID 17 (Y): CB 38.615 38.615 36.244 2.371 RESID 17 (Y): H 7.750 7.750 8.513 -0.763 RESID 18 (L): N 121.587 121.587 115.914 5.673 RESID 18 (L): HA 4.121 4.121 4.741 -0.620 RESID 18 (L): C 177.395 177.395 177.610 -0.215 RESID 18 (L): CA 55.495 55.495 54.562 0.933 RESID 18 (L): CB 42.395 42.395 43.435 -1.040 RESID 18 (L): H 7.776 7.776 8.052 -0.276 RESID 19 (Q): N 119.410 119.410 120.903 -1.493 RESID 19 (Q): HA 4.178 4.178 4.121 0.057 RESID 19 (Q): C 176.571 176.571 176.287 0.284 RESID 19 (Q): CA 56.686 56.686 58.373 -1.687 RESID 19 (Q): CB 29.259 29.259 28.322 0.937 RESID 19 (Q): H 8.078 8.078 8.582 -0.504 RESID 20 (T): N 112.828 112.828 106.994 5.834 RESID 20 (T): HA 4.152 4.152 4.424 -0.272 RESID 20 (T): C 174.703 174.703 173.484 1.219 RESID 20 (T): CA 62.225 62.225 60.047 2.178 RESID 20 (T): CB 69.588 69.588 68.642 0.946 RESID 20 (T): H 7.897 7.897 7.299 0.598 RESID 21 (Q): N 120.484 120.484 115.547 4.937 RESID 21 (Q): HA 4.145 4.145 3.936 0.209 RESID 21 (Q): C 175.747 175.747 174.436 1.311 RESID 21 (Q): CA 56.269 56.269 57.040 -0.771 RESID 21 (Q): CB 28.945 28.945 25.682 3.263 RESID 21 (Q): H 8.112 8.112 7.950 0.162 RESID 22 (F): N 119.271 119.271 119.591 -0.320 RESID 22 (F): HA 4.661 4.661 4.513 0.148 RESID 22 (F): C 176.274 176.274 176.837 -0.563 RESID 22 (F): CA 57.622 57.622 57.660 -0.038 RESID 22 (F): CB 39.955 39.955 40.137 -0.182 RESID 22 (F): H 8.001 8.001 7.741 0.260 RESID 23 (T): N 114.028 114.028 113.527 0.501 RESID 23 (T): HA 4.184 4.184 4.534 -0.350 RESID 23 (T): C 174.659 174.659 174.407 0.252 RESID 23 (T): CA 62.125 62.125 61.196 0.929 RESID 23 (T): CB 69.587 69.587 69.564 0.023 RESID 23 (T): H 8.236 8.236 8.575 -0.339 RESID 24 (N): N 119.156 119.156 125.952 -6.796 RESID 24 (N): HA 4.595 4.595 4.541 0.054 RESID 24 (N): C 175.769 175.769 174.709 1.060 RESID 24 (N): CA 53.826 53.826 53.955 -0.128 RESID 24 (N): CB 38.564 38.564 37.965 0.599 RESID 24 (N): H 8.284 8.284 9.117 -0.833 RESID 25 (A): N 122.503 122.503 126.940 -4.437 RESID 25 (A): HA 3.974 3.974 4.423 -0.449 RESID 25 (A): C 178.549 178.549 178.310 0.239 RESID 25 (A): CA 54.516 54.516 52.647 1.869 RESID 25 (A): CB 18.887 18.887 20.133 -1.246 RESID 25 (A): H 8.131 8.131 8.271 -0.140 RESID 26 (D): N 116.807 116.807 120.574 -3.767 RESID 26 (D): HA 4.348 4.348 4.233 0.115 RESID 26 (D): C 178.736 178.736 177.136 1.600 RESID 26 (D): CA 56.785 56.785 57.766 -0.981 RESID 26 (D): CB 40.350 40.350 40.473 -0.123 RESID 26 (D): H 8.246 8.246 8.781 -0.535 RESID 27 (K): N 119.106 119.106 118.922 0.184 RESID 27 (K): HA 4.065 4.065 4.162 -0.097 RESID 27 (K): C 179.450 179.450 178.830 0.620 RESID 27 (K): CA 58.443 58.443 58.728 -0.285 RESID 27 (K): CB 32.115 32.115 31.874 0.241 RESID 27 (K): H 7.906 7.906 8.616 -0.710 RESID 28 (V): N 120.261 120.261 120.275 -0.014 RESID 28 (V): HA 2.804 2.804 3.587 -0.783 RESID 28 (V): C 177.285 177.285 177.567 -0.282 RESID 28 (V): CA 65.637 65.637 66.096 -0.459 RESID 28 (V): CB 31.040 31.040 31.703 -0.663 RESID 28 (V): H 7.838 7.838 7.474 0.364 RESID 29 (N): N 117.992 117.992 117.692 0.300 RESID 29 (N): HA 4.314 4.314 4.255 0.059 RESID 29 (N): C 178.845 178.845 177.457 1.388 RESID 29 (N): CA 56.448 56.448 56.581 -0.133 RESID 29 (N): CB 37.787 37.787 38.513 -0.726 RESID 29 (N): H 8.139 8.139 8.399 -0.260 RESID 30 (E): N 121.014 121.014 119.829 1.185 RESID 30 (E): HA 4.055 4.055 3.887 0.168 RESID 30 (E): C 178.175 178.175 178.627 -0.452 RESID 30 (E): CA 59.604 59.604 59.941 -0.337 RESID 30 (E): CB 29.761 29.761 29.459 0.302 RESID 30 (E): H 7.910 7.910 8.345 -0.435 RESID 31 (Y): N 121.437 121.437 120.090 1.347 RESID 31 (Y): HA 4.245 4.245 4.127 0.118 RESID 31 (Y): C 178.867 178.867 177.933 0.934 RESID 31 (Y): CA 61.653 61.653 60.913 0.740 RESID 31 (Y): CB 38.812 38.812 37.642 1.170 RESID 31 (Y): H 7.610 7.610 7.553 0.057 RESID 32 (L): N 118.315 118.315 118.021 0.294 RESID 32 (L): HA 3.659 3.659 3.700 -0.041 RESID 32 (L): C 180.153 180.153 178.193 1.960 RESID 32 (L): CA 57.725 57.725 57.223 0.502 RESID 32 (L): CB 41.548 41.548 41.479 0.069 RESID 32 (L): H 8.579 8.579 7.967 0.612 RESID 33 (A): N 121.314 121.314 120.348 0.966 RESID 33 (A): HA 4.114 4.114 4.067 0.047 RESID 33 (A): C 181.548 181.548 180.053 1.495 RESID 33 (A): CA 55.039 55.039 54.464 0.575 RESID 33 (A): CB 17.734 17.734 18.360 -0.626 RESID 33 (A): H 7.953 7.953 8.008 -0.055 RESID 34 (Q): N 117.231 117.231 118.562 -1.331 RESID 34 (Q): HA 3.901 3.901 4.016 -0.115 RESID 34 (Q): C 177.615 177.615 177.270 0.345 RESID 34 (Q): CA 57.749 57.749 58.302 -0.553 RESID 34 (Q): CB 28.378 28.378 29.027 -0.649 RESID 34 (Q): H 8.070 8.070 7.991 0.079 RESID 35 (H): N 111.918 111.918 116.286 -4.368 RESID 35 (H): HA 4.732 4.732 4.720 0.012 RESID 35 (H): C 173.934 173.934 174.622 -0.688 RESID 35 (H): CA 55.347 55.347 54.938 0.409 RESID 35 (H): CB 28.086 28.086 29.751 -1.665 RESID 35 (H): H 7.256 7.256 7.758 -0.502 RESID 36 (D): N 121.473 121.473 121.370 0.103 RESID 36 (D): HA 4.121 4.121 4.323 -0.202 RESID 36 (D): C 177.164 177.164 177.758 -0.594 RESID 36 (D): CA 59.222 59.222 58.165 1.057 RESID 36 (D): CB 43.886 43.886 40.677 3.209 RESID 36 (D): H 7.094 7.094 7.616 -0.522 RESID 37 (G): N 103.875 103.875 107.001 -3.126 RESID 37 (G): C 177.395 177.395 175.944 1.451 RESID 37 (G): CA 47.485 47.485 46.981 0.504 RESID 37 (G): H 8.736 8.736 8.525 0.211 RESID 38 (E): N 122.558 122.558 121.609 0.949 RESID 38 (E): HA 4.074 4.074 3.977 0.097 RESID 38 (E): C 179.417 179.417 178.523 0.894 RESID 38 (E): CA 59.354 59.354 59.098 0.256 RESID 38 (E): CB 29.799 29.799 29.451 0.348 RESID 38 (E): H 7.783 7.783 7.852 -0.069 RESID 39 (I): N 121.413 121.413 120.185 1.228 RESID 39 (I): HA 3.246 3.246 3.158 0.088 RESID 39 (I): C 178.417 178.417 177.846 0.571 RESID 39 (I): CA 65.046 65.046 65.630 -0.584 RESID 39 (I): CB 37.715 37.715 37.447 0.268 RESID 39 (I): H 8.047 8.047 8.003 0.044 RESID 40 (R): N 117.064 117.064 119.225 -2.161 RESID 40 (R): HA 3.969 3.969 3.780 0.189 RESID 40 (R): C 179.021 179.021 178.489 0.532 RESID 40 (R): CA 60.849 60.849 59.399 1.450 RESID 40 (R): CB 29.979 29.979 30.195 -0.216 RESID 40 (R): H 8.510 8.510 8.035 0.475 RESID 41 (A): N 120.884 120.884 121.943 -1.059 RESID 41 (A): HA 4.117 4.117 4.073 0.044 RESID 41 (A): C 180.823 180.823 179.280 1.543 RESID 41 (A): CA 55.068 55.068 55.104 -0.036 RESID 41 (A): CB 18.045 18.045 18.026 0.019 RESID 41 (A): H 7.915 7.915 7.938 -0.023 RESID 42 (E): N 118.623 118.623 119.177 -0.554 RESID 42 (E): HA 4.024 4.024 3.972 0.052 RESID 42 (E): C 180.285 180.285 177.710 2.575 RESID 42 (E): CA 59.843 59.843 58.887 0.956 RESID 42 (E): CB 29.767 29.767 29.593 0.174 RESID 42 (E): H 7.933 7.933 8.352 -0.419 RESID 43 (A): N 122.509 122.509 119.579 2.930 RESID 43 (A): HA 3.763 3.763 3.993 -0.230 RESID 43 (A): C 178.357 178.357 178.915 -0.558 RESID 43 (A): CA 55.406 55.406 54.066 1.340 RESID 43 (A): CB 17.269 17.269 18.927 -1.658 RESID 43 (A): H 8.434 8.434 7.902 0.532 RESID 44 (A): N 114.523 114.523 120.058 -5.535 RESID 44 (A): HA 4.188 4.188 4.190 -0.002 RESID 44 (A): C 177.416 177.416 178.443 -1.027 RESID 44 (A): CA 53.799 53.799 53.935 -0.136 RESID 44 (A): CB 18.670 18.670 19.369 -0.699 RESID 44 (A): H 7.932 7.932 7.568 0.364 RESID 45 (A): N 115.713 115.713 119.357 -3.644 RESID 45 (A): HA 4.235 4.235 4.311 -0.076 RESID 45 (A): C 177.641 177.641 176.810 0.831 RESID 45 (A): CA 51.118 51.118 52.464 -1.345 RESID 45 (A): CB 19.204 19.204 19.089 0.115 RESID 45 (A): H 7.090 7.090 7.853 -0.763 RESID 46 (D): N 123.519 123.519 119.107 4.412 RESID 46 (D): HA 4.644 4.644 4.703 -0.059 RESID 46 (D): C 175.984 175.984 176.229 -0.245 RESID 46 (D): CA 52.811 52.811 52.495 0.316 RESID 46 (D): CB 43.436 43.436 42.197 1.239 RESID 46 (D): H 7.418 7.418 7.190 0.228 RESID 47 (P): HA 4.119 4.119 4.267 -0.148 RESID 47 (P): C 179.417 179.417 177.549 1.868 RESID 47 (P): CA 65.717 65.717 65.258 0.459 RESID 47 (P): CB 32.289 32.289 32.036 0.253 RESID 48 (A): N 119.935 119.935 119.166 0.769 RESID 48 (A): HA 4.208 4.208 4.208 -0.000 RESID 48 (A): C 181.410 181.410 179.267 2.143 RESID 48 (A): CA 55.188 55.188 54.542 0.646 RESID 48 (A): CB 18.165 18.165 18.598 -0.433 RESID 48 (A): H 8.562 8.562 7.994 0.568 RESID 49 (V): N 121.702 121.702 120.385 1.317 RESID 49 (V): HA 3.459 3.459 3.703 -0.244 RESID 49 (V): C 177.604 177.604 178.064 -0.460 RESID 49 (V): CA 66.655 66.655 66.556 0.099 RESID 49 (V): CB 31.400 31.400 31.460 -0.060 RESID 49 (V): H 7.719 7.719 7.565 0.154 RESID 50 (V): N 120.070 120.070 118.209 1.861 RESID 50 (V): HA 3.598 3.598 3.737 -0.139 RESID 50 (V): C 180.131 180.131 177.911 2.220 RESID 50 (V): CA 66.686 66.686 66.210 0.476 RESID 50 (V): CB 32.437 32.437 29.800 2.637 RESID 50 (V): H 8.386 8.386 8.171 0.215 RESID 51 (A): N 120.237 120.237 124.326 -4.089 RESID 51 (A): HA 4.183 4.183 3.888 0.295 RESID 51 (A): C 180.713 180.713 179.077 1.636 RESID 51 (A): CA 55.171 55.171 55.363 -0.192 RESID 51 (A): CB 18.139 18.139 18.220 -0.081 RESID 51 (A): H 7.875 7.875 8.091 -0.216 RESID 52 (A): N 121.575 121.575 120.380 1.195 RESID 52 (A): HA 4.192 4.192 4.090 0.102 RESID 52 (A): C 181.021 181.021 179.679 1.342 RESID 52 (A): CA 54.992 54.992 54.943 0.049 RESID 52 (A): CB 18.272 18.272 18.194 0.078 RESID 52 (A): H 7.869 7.869 8.092 -0.223 RESID 53 (K): N 122.648 122.648 120.213 2.435 RESID 53 (K): HA 3.598 3.598 4.124 -0.526 RESID 53 (K): C 177.472 177.472 178.461 -0.989 RESID 53 (K): CA 57.958 57.958 59.110 -1.152 RESID 53 (K): CB 32.140 32.140 32.488 -0.348 RESID 53 (K): H 9.412 9.412 8.448 0.964 RESID 54 (A): N 120.764 120.764 121.044 -0.280 RESID 54 (A): HA 4.112 4.112 4.167 -0.055 RESID 54 (A): C 181.109 181.109 179.564 1.545 RESID 54 (A): CA 55.138 55.138 54.627 0.511 RESID 54 (A): CB 17.587 17.587 18.236 -0.649 RESID 54 (A): H 7.955 7.955 8.232 -0.277 RESID 55 (A): N 118.857 118.857 120.963 -2.106 RESID 55 (A): HA 4.028 4.028 4.183 -0.155 RESID 55 (A): C 179.977 179.977 179.855 0.122 RESID 55 (A): CA 54.770 54.770 53.853 0.917 RESID 55 (A): CB 17.872 17.872 19.009 -1.137 RESID 55 (A): H 7.454 7.454 7.912 -0.458 RESID 56 (L): N 119.374 119.374 121.401 -2.027 RESID 56 (L): HA 3.925 3.925 3.980 -0.055 RESID 56 (L): C 178.560 178.560 178.724 -0.164 RESID 56 (L): CA 57.096 57.096 57.940 -0.844 RESID 56 (L): CB 42.435 42.435 41.678 0.757 RESID 56 (L): H 7.444 7.444 8.099 -0.655 RESID 57 (D): N 117.939 117.939 118.421 -0.482 RESID 57 (D): HA 4.269 4.269 4.447 -0.178 RESID 57 (D): C 177.197 177.197 177.124 0.073 RESID 57 (D): CA 56.512 56.512 56.189 0.323 RESID 57 (D): CB 40.248 40.248 41.001 -0.753 RESID 57 (D): H 8.571 8.571 8.235 0.336 RESID 58 (A): N 118.195 118.195 120.642 -2.447 RESID 58 (A): HA 4.289 4.289 4.487 -0.198 RESID 58 (A): C 177.791 177.791 177.489 0.302 RESID 58 (A): CA 52.388 52.388 52.945 -0.557 RESID 58 (A): CB 19.512 19.512 19.843 -0.331 RESID 58 (A): H 7.130 7.130 7.725 -0.595 RESID 59 (V): N 116.828 116.828 116.444 0.384 RESID 59 (V): HA 4.257 4.257 4.258 -0.001 RESID 59 (V): C 175.121 175.121 174.685 0.436 RESID 59 (V): CA 61.509 61.509 61.244 0.265 RESID 59 (V): CB 33.248 33.248 32.386 0.862 RESID 59 (V): H 7.439 7.439 7.522 -0.083 RESID 60 (E): N 123.427 123.427 121.557 1.870 RESID 60 (E): HA 4.213 4.213 4.351 -0.138 RESID 60 (E): C 178.076 178.076 177.590 0.486 RESID 60 (E): CA 56.537 56.537 56.873 -0.336 RESID 60 (E): CB 30.744 30.744 30.773 -0.029 RESID 60 (E): H 8.357 8.357 7.952 0.405 RESID 61 (G): N 110.054 110.054 106.397 3.657 RESID 61 (G): C 175.055 175.055 174.288 0.767 RESID 61 (G): CA 46.225 46.225 45.379 0.846 RESID 61 (G): H 8.602 8.602 8.509 0.093 RESID 62 (G): N 108.000 108.000 106.821 1.179 RESID 62 (G): C 174.824 174.824 175.045 -0.221 RESID 62 (G): CA 45.087 45.087 44.347 0.740 RESID 62 (G): H 7.848 7.848 7.753 0.095 RESID 63 (S): N 114.523 114.523 116.016 -1.493 RESID 63 (S): HA 4.418 4.418 4.269 0.149 RESID 63 (S): C 176.780 176.780 176.127 0.653 RESID 63 (S): CA 58.663 58.663 58.025 0.638 RESID 63 (S): CB 64.310 64.310 63.872 0.438 RESID 63 (S): H 7.806 7.806 7.418 0.388 RESID 64 (H): HA 4.446 4.446 4.352 0.094 RESID 64 (H): C 175.604 175.604 176.790 -1.186 RESID 64 (H): CA 58.333 58.333 58.886 -0.553 RESID 64 (H): CB 28.833 28.833 29.556 -0.723 RESID 65 (N): N 114.784 114.784 117.151 -2.367 RESID 65 (N): HA 4.789 4.789 4.726 0.063 RESID 65 (N): C 175.329 175.329 175.822 -0.493 RESID 65 (N): CA 53.019 53.019 53.001 0.018 RESID 65 (N): CB 38.141 38.141 37.496 0.645 RESID 65 (N): H 8.389 8.389 7.975 0.414 RESID 66 (Y): N 120.287 120.287 122.475 -2.188 RESID 66 (Y): HA 3.748 3.748 4.223 -0.475 RESID 66 (Y): C 176.527 176.527 177.594 -1.067 RESID 66 (Y): CA 62.672 62.672 61.906 0.766 RESID 66 (Y): CB 38.904 38.904 38.382 0.522 RESID 66 (Y): H 7.662 7.662 8.218 -0.556 RESID 67 (G): N 103.685 103.685 105.344 -1.659 RESID 67 (G): C 177.252 177.252 176.245 1.007 RESID 67 (G): CA 47.363 47.363 47.270 0.093 RESID 67 (G): H 8.668 8.668 8.841 -0.173 RESID 68 (E): N 121.489 121.489 122.119 -0.630 RESID 68 (E): HA 4.047 4.047 4.156 -0.109 RESID 68 (E): C 179.516 179.516 179.303 0.213 RESID 68 (E): CA 59.342 59.342 59.397 -0.055 RESID 68 (E): CB 29.630 29.630 29.349 0.281 RESID 68 (E): H 7.883 7.883 7.557 0.326 RESID 69 (V): N 119.841 119.841 117.900 1.941 RESID 69 (V): HA 3.759 3.759 3.763 -0.004 RESID 69 (V): C 179.768 179.768 177.924 1.844 RESID 69 (V): CA 65.695 65.695 66.257 -0.562 RESID 69 (V): CB 31.470 31.470 30.637 0.834 RESID 69 (V): H 7.784 7.784 8.067 -0.283 RESID 70 (K): N 123.640 123.640 121.069 2.571 RESID 70 (K): HA 3.869 3.869 3.808 0.061 RESID 70 (K): C 178.263 178.263 178.386 -0.123 RESID 70 (K): CA 60.013 60.013 59.327 0.686 RESID 70 (K): CB 32.220 32.220 31.797 0.423 RESID 70 (K): H 8.674 8.674 8.299 0.375 RESID 71 (A): N 120.115 120.115 120.899 -0.784 RESID 71 (A): HA 4.108 4.108 4.078 0.030 RESID 71 (A): C 181.044 181.044 179.653 1.391 RESID 71 (A): CA 55.051 55.051 54.983 0.068 RESID 71 (A): CB 17.915 17.915 18.112 -0.197 RESID 71 (A): H 7.993 7.993 7.865 0.128 RESID 72 (A): N 120.161 120.161 121.642 -1.481 RESID 72 (A): HA 4.127 4.127 4.054 0.073 RESID 72 (A): C 181.120 181.120 179.015 2.105 RESID 72 (A): CA 54.873 54.873 54.842 0.031 RESID 72 (A): CB 17.974 17.974 18.205 -0.231 RESID 72 (A): H 7.849 7.849 7.981 -0.132 RESID 73 (Y): N 120.300 120.300 120.413 -0.113 RESID 73 (Y): HA 4.152 4.152 4.054 0.098 RESID 73 (Y): C 176.011 176.011 177.841 -1.830 RESID 73 (Y): CA 61.419 61.419 61.944 -0.525 RESID 73 (Y): CB 37.911 37.911 38.528 -0.617 RESID 73 (Y): H 7.766 7.766 8.730 -0.964 RESID 74 (E): N 118.837 118.837 118.088 0.749 RESID 74 (E): HA 3.505 3.505 3.784 -0.279 RESID 74 (E): C 179.329 179.329 178.987 0.342 RESID 74 (E): CA 59.521 59.521 59.673 -0.152 RESID 74 (E): CB 28.934 28.934 29.396 -0.462 RESID 74 (E): H 8.403 8.403 8.236 0.168 RESID 75 (A): N 119.568 119.568 123.459 -3.891 RESID 75 (A): HA 4.102 4.102 4.001 0.101 RESID 75 (A): C 180.230 180.230 179.377 0.853 RESID 75 (A): CA 55.079 55.079 55.298 -0.219 RESID 75 (A): CB 17.973 17.973 18.294 -0.322 RESID 75 (A): H 8.164 8.164 8.145 0.019 RESID 76 (A): N 120.251 120.251 121.693 -1.442 RESID 76 (A): HA 4.019 4.019 3.952 0.067 RESID 76 (A): C 180.922 180.922 179.208 1.714 RESID 76 (A): CA 55.079 55.079 55.095 -0.016 RESID 76 (A): CB 17.210 17.210 18.449 -1.239 RESID 76 (A): H 7.789 7.789 8.323 -0.534 RESID 77 (F): N 119.554 119.554 119.785 -0.231 RESID 77 (F): HA 3.708 3.708 3.910 -0.202 RESID 77 (F): C 176.659 176.659 176.898 -0.239 RESID 77 (F): CA 62.432 62.432 62.037 0.395 RESID 77 (F): CB 38.440 38.440 38.946 -0.506 RESID 77 (F): H 8.973 8.973 8.530 0.443 RESID 78 (N): N 117.251 117.251 116.796 0.455 RESID 78 (N): HA 4.269 4.269 4.184 0.085 RESID 78 (N): C 177.890 177.890 177.681 0.209 RESID 78 (N): CA 56.710 56.710 55.953 0.757 RESID 78 (N): CB 38.200 38.200 38.075 0.125 RESID 78 (N): H 8.570 8.570 8.357 0.213 RESID 79 (N): N 116.886 116.886 119.783 -2.897 RESID 79 (N): HA 4.403 4.403 4.386 0.017 RESID 79 (N): C 177.944 177.944 177.094 0.850 RESID 79 (N): CA 56.388 56.388 56.515 -0.127 RESID 79 (N): CB 38.474 38.474 38.540 -0.066 RESID 79 (N): H 8.024 8.024 8.559 -0.535 RESID 80 (A): N 122.968 122.968 122.202 0.766 RESID 80 (A): HA 4.150 4.150 3.964 0.186 RESID 80 (A): C 179.021 179.021 179.208 -0.187 RESID 80 (A): CA 55.167 55.167 55.083 0.084 RESID 80 (A): CB 19.622 19.622 18.350 1.272 RESID 80 (A): H 7.822 7.822 7.997 -0.175 RESID 81 (F): N 118.985 118.985 118.761 0.224 RESID 81 (F): HA 3.524 3.524 3.882 -0.358 RESID 81 (F): C 176.967 176.967 177.291 -0.324 RESID 81 (F): CA 61.517 61.517 61.954 -0.437 RESID 81 (F): CB 39.290 39.290 38.848 0.442 RESID 81 (F): H 9.153 9.153 8.367 0.786 RESID 82 (N): N 115.838 115.838 117.780 -1.942 RESID 82 (N): HA 4.117 4.117 4.259 -0.142 RESID 82 (N): C 177.549 177.549 177.099 0.450 RESID 82 (N): CA 56.567 56.567 56.929 -0.362 RESID 82 (N): CB 38.339 38.339 38.540 -0.201 RESID 82 (N): H 8.107 8.107 8.195 -0.088 RESID 83 (A): N 121.943 121.943 123.749 -1.806 RESID 83 (A): HA 4.124 4.124 3.911 0.213 RESID 83 (A): C 181.340 181.340 179.175 2.165 RESID 83 (A): CA 55.554 55.554 55.308 0.246 RESID 83 (A): CB 18.162 18.162 18.397 -0.235 RESID 83 (A): H 7.657 7.657 8.134 -0.477 RESID 84 (V): N 120.288 120.288 119.655 0.633 RESID 84 (V): HA 3.581 3.581 3.449 0.132 RESID 84 (V): C 178.747 178.747 177.053 1.694 RESID 84 (V): CA 66.871 66.871 66.231 0.640 RESID 84 (V): CB 31.289 31.289 31.535 -0.246 RESID 84 (V): H 8.543 8.543 8.015 0.528 RESID 85 (R): N 120.392 120.392 119.310 1.082 RESID 85 (R): HA 3.524 3.524 3.648 -0.124 RESID 85 (R): C 178.340 178.340 178.091 0.249 RESID 85 (R): CA 60.834 60.834 59.620 1.214 RESID 85 (R): CB 29.877 29.877 29.479 0.398 RESID 85 (R): H 8.720 8.720 7.918 0.802 RESID 86 (N): N 115.109 115.109 117.947 -2.838 RESID 86 (N): HA 4.349 4.349 4.386 -0.037 RESID 86 (N): C 177.923 177.923 177.554 0.369 RESID 86 (N): CA 56.539 56.539 56.517 0.023 RESID 86 (N): CB 38.013 38.013 38.247 -0.234 RESID 86 (N): H 7.892 7.892 8.481 -0.589 RESID 87 (K): N 120.739 120.739 120.690 0.049 RESID 87 (K): HA 4.061 4.061 4.004 0.057 RESID 87 (K): C 179.724 179.724 179.047 0.677 RESID 87 (K): CA 59.869 59.869 59.438 0.431 RESID 87 (K): CB 31.714 31.714 32.236 -0.522 RESID 87 (K): H 7.687 7.687 8.109 -0.422 RESID 88 (Y): N 120.461 120.461 118.516 1.945 RESID 88 (Y): HA 3.998 3.998 4.227 -0.229 RESID 88 (Y): C 178.911 178.911 178.542 0.369 RESID 88 (Y): CA 62.794 62.794 60.791 2.003 RESID 88 (Y): CB 38.270 38.270 38.040 0.230 RESID 88 (Y): H 8.418 8.418 8.462 -0.044 RESID 89 (V): N 120.906 120.906 119.549 1.357 RESID 89 (V): HA 3.460 3.460 3.485 -0.025 RESID 89 (V): C 178.153 178.153 178.149 0.004 RESID 89 (V): CA 67.787 67.787 67.181 0.606 RESID 89 (V): CB 31.781 31.781 31.432 0.349 RESID 89 (V): H 8.651 8.651 8.663 -0.012 RESID 90 (Q): N 117.370 117.370 118.458 -1.088 RESID 90 (Q): HA 3.946 3.946 3.907 0.039 RESID 90 (Q): C 179.230 179.230 178.829 0.401 RESID 90 (Q): CA 59.095 59.095 59.604 -0.509 RESID 90 (Q): CB 28.013 28.013 28.555 -0.541 RESID 90 (Q): H 7.920 7.920 8.341 -0.421 RESID 91 (R): N 119.216 119.216 118.998 0.218 RESID 91 (R): HA 3.935 3.935 4.032 -0.097 RESID 91 (R): C 178.845 178.845 178.778 0.067 RESID 91 (R): CA 59.041 59.041 59.676 -0.635 RESID 91 (R): CB 30.174 30.174 30.135 0.039 RESID 91 (R): H 7.842 7.842 8.084 -0.242 RESID 92 (F): N 120.877 120.877 121.777 -0.900 RESID 92 (F): HA 3.672 3.672 3.884 -0.212 RESID 92 (F): C 177.890 177.890 176.925 0.965 RESID 92 (F): CA 61.095 61.095 61.475 -0.380 RESID 92 (F): CB 38.939 38.939 38.540 0.399 RESID 92 (F): H 8.154 8.154 8.750 -0.596 RESID 93 (Q): N 116.618 116.618 119.198 -2.580 RESID 93 (Q): HA 3.816 3.816 3.646 0.170 RESID 93 (Q): C 177.769 177.769 178.328 -0.559 RESID 93 (Q): CA 57.915 57.915 59.205 -1.290 RESID 93 (Q): CB 28.344 28.344 28.825 -0.481 RESID 93 (Q): H 8.371 8.371 8.711 -0.340 RESID 94 (A): N 119.167 119.167 119.677 -0.510 RESID 94 (A): HA 4.081 4.081 4.098 -0.017 RESID 94 (A): C 179.065 179.065 180.464 -1.399 RESID 94 (A): CA 53.947 53.947 54.911 -0.964 RESID 94 (A): CB 18.723 18.723 18.310 0.413 RESID 94 (A): H 7.665 7.665 7.872 -0.207 RESID 95 (T): N 109.028 109.028 116.135 -7.107 RESID 95 (T): HA 4.022 4.022 4.119 -0.097 RESID 95 (T): C 175.022 175.022 176.362 -1.340 RESID 95 (T): CA 63.130 63.130 66.326 -3.196 RESID 95 (T): CB 69.716 69.716 69.036 0.680 RESID 95 (T): H 7.414 7.414 8.164 -0.750 RESID 96 (Y): N 120.700 120.700 119.565 1.135 RESID 96 (Y): HA 4.173 4.173 4.286 -0.113 RESID 96 (Y): C 175.758 175.758 176.439 -0.681 RESID 96 (Y): CA 58.662 58.662 58.109 0.553 RESID 96 (Y): CB 38.425 38.425 36.701 1.724 RESID 96 (Y): H 7.593 7.593 8.258 -0.665 RESID 97 (N): N 118.895 118.895 118.957 -0.062 RESID 97 (N): HA 4.495 4.495 4.697 -0.202 RESID 97 (N): C 174.879 174.879 175.951 -1.072 RESID 97 (N): CA 53.038 53.038 54.220 -1.182 RESID 97 (N): CB 38.883 38.883 38.061 0.822 RESID 97 (N): H 7.880 7.880 7.558 0.322 RESID 98 (N): N 118.142 118.142 119.417 -1.275 RESID 98 (N): HA 4.517 4.517 4.419 0.098 RESID 98 (N): C 175.242 175.242 175.419 -0.177 RESID 98 (N): CA 53.241 53.241 55.516 -2.275 RESID 98 (N): CB 38.891 38.891 38.167 0.724 RESID 98 (N): H 8.049 8.049 7.612 0.437 RESID 99 (A): N 123.158 123.158 119.018 4.140 RESID 99 (A): HA 4.221 4.221 4.363 -0.142 RESID 99 (A): C 178.318 178.318 177.011 1.307 RESID 99 (A): CA 53.033 53.033 52.114 0.919 RESID 99 (A): CB 19.190 19.190 18.485 0.705 RESID 99 (A): H 8.074 8.074 7.351 0.723 RESID 100 (T): N 111.603 111.603 110.273 1.330 RESID 100 (T): HA 4.185 4.185 3.890 0.295 RESID 100 (T): C 175.165 175.165 175.181 -0.016 RESID 100 (T): CA 62.241 62.241 63.639 -1.398 RESID 100 (T): CB 69.704 69.704 67.870 1.834 RESID 100 (T): H 7.962 7.962 7.667 0.295 RESID 101 (E): N 121.750 121.750 119.879 1.871 RESID 101 (E): HA 4.189 4.189 4.213 -0.024 RESID 101 (E): C 176.802 176.802 175.664 1.138 RESID 101 (E): CA 56.896 56.896 56.979 -0.083 RESID 101 (E): CB 30.091 30.091 27.918 2.173 RESID 101 (E): H 8.222 8.222 8.549 -0.327 RESID 102 (Q): N 119.603 119.603 118.757 0.846 RESID 102 (Q): HA 4.151 4.151 4.439 -0.288 RESID 102 (Q): C 176.318 176.318 175.876 0.442 RESID 102 (Q): CA 56.038 56.038 55.171 0.867 RESID 102 (Q): CB 29.479 29.479 30.287 -0.808 RESID 102 (Q): H 8.223 8.223 7.671 0.552 RESID 103 (E): N 120.937 120.937 119.189 1.748 RESID 103 (E): HA 4.139 4.139 4.014 0.125 RESID 103 (E): C 177.252 177.252 175.781 1.471 RESID 103 (E): CA 57.052 57.052 57.394 -0.342 RESID 103 (E): CB 30.312 30.312 29.189 1.123 RESID 103 (E): H 8.300 8.300 7.806 0.494 RESID 104 (G): N 108.984 108.984 105.315 3.669 RESID 104 (G): C 174.319 174.319 172.840 1.479 RESID 104 (G): CA 45.491 45.491 45.474 0.017 RESID 104 (G): H 8.362 8.362 8.401 -0.039 RESID 105 (K): N 119.978 119.978 119.271 0.707 RESID 105 (K): HA 4.265 4.265 3.814 0.451 RESID 105 (K): C 176.714 176.714 174.865 1.849 RESID 105 (K): CA 56.271 56.271 54.705 1.566 RESID 105 (K): CB 33.275 33.275 32.824 0.451 RESID 105 (K): H 7.994 7.994 7.428 0.566 RESID 106 (T): N 114.432 114.432 111.499 2.933 RESID 106 (T): HA 4.205 4.205 4.277 -0.072 RESID 106 (T): C 174.055 174.055 174.187 -0.132 RESID 106 (T): CA 61.841 61.841 62.143 -0.302 RESID 106 (T): CB 69.768 69.768 68.918 0.849 RESID 106 (T): H 8.030 8.030 8.044 -0.014 RESID 107 (Y): N 122.272 122.272 118.098 4.174 RESID 107 (Y): HA 4.506 4.506 4.830 -0.324 RESID 107 (Y): C 175.340 175.340 174.282 1.058 RESID 107 (Y): CA 57.651 57.651 55.624 2.027 RESID 107 (Y): CB 39.115 39.115 37.982 1.133 RESID 107 (Y): H 8.157 8.157 7.037 1.120 RESID 108 (I): N 123.219 123.219 121.355 1.864 RESID 108 (I): HA 3.988 3.988 4.410 -0.422 RESID 108 (I): C 175.857 175.857 176.181 -0.324 RESID 108 (I): CA 60.583 60.583 60.349 0.234 RESID 108 (I): CB 39.016 39.016 40.079 -1.063 RESID 108 (I): H 8.039 8.039 7.817 0.222 RESID 109 (Q): N 124.364 124.364 123.556 0.808 RESID 109 (Q): HA 4.105 4.105 4.417 -0.312 RESID 109 (Q): C 176.494 176.494 176.101 0.393 RESID 109 (Q): CA 56.295 56.295 56.026 0.269 RESID 109 (Q): CB 29.114 29.114 29.749 -0.635 RESID 109 (Q): H 8.351 8.351 8.655 -0.304 RESID 110 (G): N 110.412 110.412 105.586 4.826 RESID 110 (G): C 173.945 173.945 173.700 0.245 RESID 110 (G): CA 45.280 45.280 44.983 0.297 RESID 110 (G): H 8.393 8.393 8.377 0.016 RESID 111 (E): N 119.844 119.844 119.149 0.695 RESID 111 (E): HA 4.364 4.364 4.083 0.281 RESID 111 (E): C 176.835 176.835 174.626 2.209 RESID 111 (E): CA 56.102 56.102 57.724 -1.623 RESID 111 (E): CB 31.042 31.042 30.101 0.941 RESID 111 (E): H 8.048 8.048 8.240 -0.192 RESID 112 (T): N 115.918 115.918 110.069 5.849 RESID 112 (T): HA 4.542 4.542 4.745 -0.203 RESID 112 (T): C 173.604 173.604 172.858 0.746 RESID 112 (T): CA 59.839 59.839 59.315 0.524 RESID 112 (T): CB 68.958 68.958 70.361 -1.403 RESID 112 (T): H 8.316 8.316 8.055 0.261 RESID 113 (P): HA 4.245 4.245 4.402 -0.157 RESID 113 (P): C 178.355 178.355 178.677 -0.322 RESID 113 (P): CA 64.445 64.445 65.128 -0.683 RESID 113 (P): CB 31.900 31.900 31.947 -0.047 RESID 114 (E): N 117.729 117.729 118.492 -0.763 RESID 114 (E): HA 4.044 4.044 3.987 0.057 RESID 114 (E): C 178.505 178.505 178.724 -0.219 RESID 114 (E): CA 58.862 58.862 59.937 -1.075 RESID 114 (E): CB 29.464 29.464 28.787 0.677 RESID 114 (E): H 8.486 8.486 8.868 -0.382 RESID 115 (Q): N 120.000 120.000 118.561 1.439 RESID 115 (Q): HA 4.073 4.073 4.559 -0.486 RESID 115 (Q): C 177.747 177.747 177.743 0.004 RESID 115 (Q): CA 57.373 57.373 58.756 -1.383 RESID 115 (Q): CB 28.959 28.959 28.530 0.429 RESID 115 (Q): H 7.950 7.950 8.197 -0.247 RESID 116 (A): N 123.137 123.137 120.748 2.389 RESID 116 (A): HA 4.054 4.054 4.079 -0.025 RESID 116 (A): C 179.219 179.219 179.214 0.005 RESID 116 (A): CA 54.150 54.150 54.654 -0.504 RESID 116 (A): CB 18.688 18.688 18.304 0.384 RESID 116 (A): H 8.308 8.308 7.541 0.767 RESID 117 (N): N 115.870 115.870 117.699 -1.829 RESID 117 (N): HA 4.493 4.493 4.490 0.003 RESID 117 (N): C 176.252 176.252 177.703 -1.451 RESID 117 (N): CA 54.662 54.662 55.653 -0.991 RESID 117 (N): CB 38.772 38.772 38.487 0.284 RESID 117 (N): H 8.216 8.216 7.577 0.639 RESID 118 (A): N 121.741 121.741 122.666 -0.925 RESID 118 (A): HA 4.086 4.086 4.143 -0.057 RESID 118 (A): C 179.153 179.153 180.039 -0.886 RESID 118 (A): CA 54.154 54.154 54.664 -0.510 RESID 118 (A): CB 18.741 18.741 18.284 0.457 RESID 118 (A): H 7.852 7.852 8.007 -0.155 RESID 119 (R): N 117.528 117.528 119.078 -1.550 RESID 119 (R): HA 4.014 4.014 3.994 0.020 RESID 119 (R): C 177.593 177.593 178.778 -1.185 RESID 119 (R): CA 58.086 58.086 59.186 -1.100 RESID 119 (R): CB 30.387 30.387 29.983 0.404 RESID 119 (R): H 7.897 7.897 7.648 0.249 RESID 120 (Y): N 119.079 119.079 121.255 -2.176 RESID 120 (Y): HA 4.347 4.347 4.235 0.112 RESID 120 (Y): C 176.549 176.549 176.257 0.292 RESID 120 (Y): CA 59.157 59.157 61.141 -1.984 RESID 120 (Y): CB 38.425 38.425 38.890 -0.465 RESID 120 (Y): H 7.861 7.861 7.880 -0.019 RESID 121 (L): N 120.192 120.192 113.566 6.626 RESID 121 (L): HA 4.036 4.036 4.777 -0.741 RESID 121 (L): C 178.076 178.076 175.487 2.589 RESID 121 (L): CA 55.859 55.859 53.381 2.478 RESID 121 (L): CB 42.330 42.330 41.810 0.520 RESID 121 (L): H 7.906 7.906 7.577 0.329 RESID 122 (K): N 119.592 119.592 120.840 -1.248 RESID 122 (K): HA 4.107 4.107 4.194 -0.087 RESID 122 (K): C 177.076 177.076 176.371 0.705 RESID 122 (K): CA 57.162 57.162 57.261 -0.099 RESID 122 (K): CB 32.829 32.829 32.839 -0.010 RESID 122 (K): H 7.837 7.837 7.542 0.295 RESID 123 (R): N 120.579 120.579 122.593 -2.014 RESID 123 (R): HA 4.205 4.205 4.520 -0.315 RESID 123 (R): C 177.000 177.000 175.371 1.629 RESID 123 (R): CA 56.805 56.805 55.694 1.111 RESID 123 (R): CB 30.714 30.714 31.530 -0.816 RESID 123 (R): H 7.963 7.963 8.444 -0.481 RESID 124 (V): N 119.201 119.201 119.854 -0.653 RESID 124 (V): HA 3.972 3.972 4.355 -0.383 RESID 124 (V): C 177.109 177.109 175.833 1.276 RESID 124 (V): CA 62.807 62.807 61.964 0.843 RESID 124 (V): CB 32.573 32.573 32.784 -0.211 RESID 124 (V): H 8.021 8.021 8.357 -0.336 RESID 125 (G): N 110.920 110.920 109.826 1.094 RESID 125 (G): C 174.121 174.121 173.053 1.068 RESID 125 (G): CA 45.477 45.477 44.838 0.639 RESID 125 (G): H 8.232 8.232 7.876 0.356 RESID 126 (A): N 122.742 122.742 122.865 -0.123 RESID 126 (A): HA 4.200 4.200 4.613 -0.413 RESID 126 (A): C 177.835 177.835 176.720 1.115 RESID 126 (A): CA 52.604 52.604 51.872 0.732 RESID 126 (A): CB 19.365 19.365 19.241 0.124 RESID 126 (A): H 7.975 7.975 8.188 -0.213 RESID 127 (A): N 121.841 121.841 121.619 0.222 RESID 127 (A): HA 4.167 4.167 3.949 0.218 RESID 127 (A): C 177.747 177.747 176.103 1.644 RESID 127 (A): CA 52.630 52.630 52.430 0.200 RESID 127 (A): CB 19.223 19.223 17.810 1.413 RESID 127 (A): H 8.167 8.167 8.497 -0.330 RESID 128 (N): N 116.418 116.418 118.609 -2.191 RESID 128 (N): HA 4.583 4.583 4.541 0.042 RESID 128 (N): C 175.131 175.131 174.696 0.435 RESID 128 (N): CA 53.322 53.322 53.725 -0.403 RESID 128 (N): CB 38.847 38.847 38.817 0.030 RESID 128 (N): H 8.215 8.215 8.259 -0.044 RESID 129 (N): N 118.026 118.026 121.698 -3.672 RESID 129 (N): HA 4.567 4.567 4.894 -0.327 RESID 129 (N): C 175.155 175.155 173.477 1.678 RESID 129 (N): CA 53.480 53.480 53.713 -0.233 RESID 129 (N): CB 38.787 38.787 39.547 -0.760 RESID 129 (N): H 8.224 8.224 8.587 -0.363 RESID 130 (Q): N 119.026 119.026 122.561 -3.535 RESID 130 (Q): HA 4.185 4.185 4.516 -0.331 RESID 130 (Q): C 175.568 175.568 174.566 1.002 RESID 130 (Q): CA 56.182 56.182 55.347 0.834 RESID 130 (Q): CB 29.460 29.460 31.353 -1.893 RESID 130 (Q): H 8.218 8.218 8.181 0.037 RESID 131 (N): N 119.416 119.416 118.914 0.502 RESID 131 (N): HA 4.878 4.878 4.637 0.241 RESID 131 (N): C 173.421 173.421 173.309 0.112 RESID 131 (N): CA 51.273 51.273 53.046 -1.773 RESID 131 (N): CB 38.907 38.907 37.339 1.568 RESID 131 (N): H 8.350 8.350 8.486 -0.136 RESID 132 (P): HA 4.307 4.307 4.638 -0.331 RESID 132 (P): C 176.890 176.890 177.029 -0.139 RESID 132 (P): CA 63.235 63.235 62.828 0.407 RESID 132 (P): CB 32.138 32.138 32.247 -0.109 RESID 133 (A): N 122.558 122.558 125.542 -2.984 RESID 133 (A): HA 4.202 4.202 4.157 0.045 RESID 133 (A): C 177.747 177.747 177.580 0.167 RESID 133 (A): CA 52.465 52.465 53.395 -0.930 RESID 133 (A): CB 19.155 19.155 18.748 0.407 RESID 133 (A): H 8.187 8.187 8.339 -0.152 RESID 134 (A): N 122.193 122.193 119.720 2.473 RESID 134 (A): HA 4.163 4.163 4.429 -0.266 RESID 134 (A): C 177.953 177.953 175.435 2.518 RESID 134 (A): CA 52.725 52.725 51.660 1.065 RESID 134 (A): CB 19.312 19.312 20.090 -0.778 RESID 134 (A): H 8.038 8.038 7.670 0.368 RESID 135 (E): N 118.884 118.884 120.095 -1.211 RESID 135 (E): HA 4.136 4.136 4.811 -0.675 RESID 135 (E): C 176.274 176.274 174.222 2.052 RESID 135 (E): CA 56.686 56.686 56.360 0.326 RESID 135 (E): CB 30.476 30.476 31.764 -1.288 RESID 135 (E): H 8.231 8.231 8.854 -0.624 RESID 136 (D): N 120.916 120.916 122.836 -1.920 RESID 136 (D): HA 4.480 4.480 4.670 -0.190 RESID 136 (D): C 176.615 176.615 176.100 0.515 RESID 136 (D): CA 54.701 54.701 53.572 1.129 RESID 136 (D): CB 41.317 41.317 41.965 -0.648 RESID 136 (D): H 8.258 8.258 8.204 0.054 RESID 137 (K): N 121.719 121.719 120.440 1.279 RESID 137 (K): HA 4.210 4.210 4.198 0.012 RESID 137 (K): C 177.483 177.483 177.727 -0.244 RESID 137 (K): CA 56.745 56.745 56.341 0.404 RESID 137 (K): CB 32.522 32.522 32.250 0.272 RESID 137 (K): H 8.284 8.284 8.427 -0.143 RESID 138 (G): N 108.480 108.480 108.618 -0.138 RESID 138 (G): C 174.154 174.154 174.399 -0.245 RESID 138 (G): CA 45.663 45.663 46.142 -0.479 RESID 138 (G): H 8.377 8.377 8.104 0.273 RESID 139 (A): N 122.732 122.732 122.757 -0.025 RESID 139 (A): HA 4.300 4.300 4.501 -0.201 RESID 139 (A): C 178.164 178.164 177.117 1.047 RESID 139 (A): CA 52.793 52.793 52.347 0.446 RESID 139 (A): CB 19.354 19.354 19.206 0.148 RESID 139 (A): H 8.006 8.006 8.170 -0.164 RESID 140 (T): N 112.414 112.414 119.821 -7.407 RESID 140 (T): HA 4.285 4.285 4.267 0.018 RESID 140 (T): C 174.670 174.670 174.202 0.468 RESID 140 (T): CA 61.672 61.672 60.974 0.698 RESID 140 (T): CB 69.764 69.764 67.948 1.816 RESID 140 (T): H 8.091 8.091 8.653 -0.562 RESID 141 (T): N 118.127 118.127 118.532 -0.405 RESID 141 (T): HA 4.538 4.538 4.182 0.356 RESID 141 (T): C 172.989 172.989 173.528 -0.539 RESID 141 (T): CA 59.935 59.935 62.573 -2.638 RESID 141 (T): CB 69.680 69.680 68.378 1.302 RESID 141 (T): H 8.135 8.135 7.521 0.614 RESID 142 (P): HA 4.305 4.305 4.280 0.025 RESID 142 (P): C 177.098 177.098 176.685 0.413 RESID 142 (P): CA 63.549 63.549 63.508 0.042 RESID 142 (P): CB 32.102 32.102 32.018 0.084 RESID 143 (A): N 123.195 123.195 120.662 2.533 RESID 143 (A): HA 4.205 4.205 4.097 0.108 RESID 143 (A): C 178.307 178.307 177.064 1.243 RESID 143 (A): CA 52.886 52.886 52.246 0.640 RESID 143 (A): CB 19.282 19.282 17.103 2.179 RESID 143 (A): H 8.327 8.327 7.842 0.485 RESID 144 (S): N 114.303 114.303 114.685 -0.382 RESID 144 (S): HA 4.324 4.324 4.249 0.075 RESID 144 (S): C 175.231 175.231 175.765 -0.534 RESID 144 (S): CA 58.478 58.478 59.299 -0.821 RESID 144 (S): CB 63.893 63.893 63.379 0.514 RESID 144 (S): H 8.192 8.192 7.928 0.264 RESID 145 (K): N 122.586 122.586 122.660 -0.074 RESID 145 (K): HA 4.175 4.175 3.998 0.177 RESID 145 (K): C 177.331 177.331 176.205 1.126 RESID 145 (K): CA 57.218 57.218 57.523 -0.305 RESID 145 (K): CB 32.760 32.760 31.237 1.523 RESID 145 (K): H 8.343 8.343 8.602 -0.259 RESID 146 (E): N 120.369 120.369 117.989 2.380 RESID 146 (E): HA 4.140 4.140 4.298 -0.158 RESID 146 (E): C 177.356 177.356 176.864 0.492 RESID 146 (E): CA 56.956 56.956 56.532 0.423 RESID 146 (E): CB 29.880 29.880 30.032 -0.152 RESID 146 (E): H 8.267 8.267 8.508 -0.241 RESID 147 (E): N 120.931 120.931 120.145 0.786 RESID 147 (E): HA 4.119 4.119 4.444 -0.325 RESID 147 (E): C 177.176 177.176 175.720 1.456 RESID 147 (E): CA 57.401 57.401 55.545 1.856 RESID 147 (E): CB 30.145 30.145 30.941 -0.796 RESID 147 (E): H 8.237 8.237 8.036 0.201 RESID 148 (A): N 123.637 123.637 123.192 0.445 RESID 148 (A): HA 4.163 4.163 4.443 -0.280 RESID 148 (A): C 178.562 178.562 176.547 2.015 RESID 148 (A): CA 53.382 53.382 51.902 1.480 RESID 148 (A): CB 18.897 18.897 20.389 -1.492 RESID 148 (A): H 8.167 8.167 8.559 -0.392 RESID 149 (K): N 118.968 118.968 122.275 -3.307 RESID 149 (K): HA 4.147 4.147 4.099 0.048 RESID 149 (K): C 177.645 177.645 175.861 1.784 RESID 149 (K): CA 57.162 57.162 57.541 -0.379 RESID 149 (K): CB 32.812 32.812 31.741 1.071 RESID 149 (K): H 8.048 8.048 8.589 -0.541 RESID 150 (K): N 121.244 121.244 124.634 -3.390 RESID 150 (K): HA 4.147 4.147 4.640 -0.493 RESID 150 (K): C 177.582 177.582 175.055 2.527 RESID 150 (K): CA 57.401 57.401 55.733 1.668 RESID 150 (K): CB 32.994 32.994 34.980 -1.986 RESID 150 (K): H 8.131 8.131 8.505 -0.374 RESID 151 (S): N 115.843 115.843 116.234 -0.391 RESID 151 (S): HA 4.311 4.311 4.735 -0.424 RESID 151 (S): C 175.417 175.417 172.219 3.198 RESID 151 (S): CA 59.247 59.247 57.879 1.368 RESID 151 (S): CB 63.593 63.593 64.460 -0.867 RESID 151 (S): H 8.229 8.229 8.395 -0.166 RESID 152 (E): N 122.338 122.338 121.951 0.387 RESID 152 (E): HA 4.144 4.144 5.079 -0.935 RESID 152 (E): C 177.135 177.135 174.676 2.459 RESID 152 (E): CA 57.430 57.430 55.306 2.124 RESID 152 (E): CB 30.208 30.208 31.723 -1.515 RESID 152 (E): H 8.312 8.312 8.701 -0.389 RESID 153 (A): N 123.058 123.058 124.163 -1.105 RESID 153 (A): HA 4.130 4.130 4.581 -0.451 RESID 153 (A): C 178.426 178.426 175.618 2.808 RESID 153 (A): CA 53.321 53.321 51.630 1.691 RESID 153 (A): CB 18.996 18.996 20.039 -1.043 RESID 153 (A): H 8.092 8.092 8.133 -0.041 RESID 154 (A): N 121.307 121.307 121.603 -0.296 RESID 154 (A): HA 4.150 4.150 4.623 -0.473 RESID 154 (A): C 178.483 178.483 176.865 1.618 RESID 154 (A): CA 53.174 53.174 52.206 0.968 RESID 154 (A): CB 19.013 19.013 19.763 -0.750 RESID 154 (A): H 8.013 8.013 8.298 -0.285 RESID 155 (A): N 121.517 121.517 124.718 -3.201 RESID 155 (A): HA 4.150 4.150 4.274 -0.124 RESID 155 (A): C 178.670 178.670 177.385 1.285 RESID 155 (A): CA 53.136 53.136 52.683 0.453 RESID 155 (A): CB 19.055 19.055 17.198 1.857 RESID 155 (A): H 7.986 7.986 8.448 -0.462 RESID 156 (K): N 118.967 118.967 120.196 -1.229 RESID 156 (K): HA 4.123 4.123 4.310 -0.187 RESID 156 (K): C 177.120 177.120 176.415 0.705 RESID 156 (K): CA 57.118 57.118 56.008 1.110 RESID 156 (K): CB 32.901 32.901 32.934 -0.033 RESID 156 (K): H 8.054 8.054 8.292 -0.238 RESID 157 (N): N 117.758 117.758 121.009 -3.251 RESID 157 (N): HA 4.500 4.500 4.679 -0.179 RESID 157 (N): C 175.326 175.326 174.612 0.714 RESID 157 (N): CA 54.458 54.458 53.292 1.166 RESID 157 (N): CB 38.994 38.994 37.736 1.258 RESID 157 (N): H 8.207 8.207 8.327 -0.120 RESID 158 (A): N 123.238 123.238 127.726 -4.488 RESID 158 (A): HA 4.194 4.194 4.608 -0.414 RESID 158 (A): C 178.494 178.494 177.023 1.471 RESID 158 (A): CA 53.028 53.028 51.845 1.183 RESID 158 (A): CB 19.069 19.069 21.123 -2.054 RESID 158 (A): H 8.066 8.066 7.913 0.153 RESID 159 (G): N 106.816 106.816 108.880 -2.064 RESID 159 (G): C 174.529 174.529 173.389 1.140 RESID 159 (G): CA 45.508 45.508 45.116 0.392 RESID 159 (G): H 8.262 8.262 8.383 -0.121 RESID 160 (K): N 119.667 119.667 119.625 0.042 RESID 160 (K): HA 4.204 4.204 4.514 -0.310 RESID 160 (K): C 176.769 176.769 175.479 1.290 RESID 160 (K): CA 56.333 56.333 55.488 0.845 RESID 160 (K): CB 33.206 33.206 33.422 -0.216 RESID 160 (K): H 7.972 7.972 8.229 -0.257 RESID 161 (A): N 124.164 124.164 123.197 0.967 RESID 161 (A): HA 4.204 4.204 5.203 -0.999 RESID 161 (A): C 177.692 177.692 176.680 1.012 RESID 161 (A): CA 52.607 52.607 51.932 0.675 RESID 161 (A): CB 19.264 19.264 20.373 -1.109 RESID 161 (A): H 8.220 8.220 8.776 -0.556 RESID 162 (A): N 122.558 122.558 120.698 1.860 RESID 162 (A): HA 4.196 4.196 4.484 -0.288 RESID 162 (A): C 178.479 178.479 178.818 -0.339 RESID 162 (A): CA 52.814 52.814 52.261 0.553 RESID 162 (A): CB 19.324 19.324 19.384 -0.060 RESID 162 (A): H 8.145 8.145 8.659 -0.514 RESID 163 (G): N 107.088 107.088 108.324 -1.236 RESID 163 (G): C 174.176 174.176 175.086 -0.910 RESID 163 (G): CA 45.398 45.398 45.325 0.073 RESID 163 (G): H 8.221 8.221 8.290 -0.069 RESID 164 (K): N 119.914 119.914 119.710 0.204 RESID 164 (K): HA 4.208 4.208 3.966 0.242 RESID 164 (K): C 176.285 176.285 175.246 1.039 RESID 164 (K): CA 56.210 56.210 56.884 -0.674 RESID 164 (K): CB 33.330 33.330 32.807 0.523 RESID 164 (K): H 7.985 7.985 8.051 -0.066 RESID 165 (A): N 124.487 124.487 124.087 0.400 RESID 165 (A): HA 4.207 4.207 4.556 -0.349 RESID 165 (A): C 177.450 177.450 175.165 2.285 RESID 165 (A): CA 52.085 52.085 51.749 0.336 RESID 165 (A): CB 19.379 19.379 19.940 -0.561 RESID 165 (A): H 8.195 8.195 8.130 0.065 RESID 166 (L): N 122.587 122.587 121.247 1.340 RESID 166 (L): HA 4.490 4.490 4.817 -0.327 RESID 166 (L): C 175.557 175.557 174.243 1.314 RESID 166 (L): CA 52.863 52.863 53.324 -0.461 RESID 166 (L): CB 41.637 41.637 43.763 -2.126 RESID 166 (L): H 8.171 8.171 8.188 -0.017 RESID 167 (P): HA 4.329 4.329 4.448 -0.119 RESID 167 (P): C 177.120 177.120 176.467 0.653 RESID 167 (P): CA 62.975 62.975 62.750 0.225 RESID 167 (P): CB 32.288 32.288 31.401 0.887 RESID 168 (K): N 121.028 121.028 126.334 -5.306 RESID 168 (K): HA 4.232 4.232 4.284 -0.052 RESID 168 (K): C 177.186 177.186 176.295 0.891 RESID 168 (K): CA 56.533 56.533 56.075 0.458 RESID 168 (K): CB 33.177 33.177 31.794 1.383 RESID 168 (K): H 8.407 8.407 8.260 0.147 RESID 169 (T): N 114.199 114.199 119.641 -5.442 RESID 169 (T): HA 4.302 4.302 4.162 0.140 RESID 169 (T): C 174.626 174.626 174.960 -0.334 RESID 169 (T): CA 61.484 61.484 63.682 -2.198 RESID 169 (T): CB 69.446 69.446 69.052 0.394 RESID 169 (T): H 8.066 8.066 8.080 -0.014 RESID 170 (S): N 117.128 117.128 120.847 -3.719 RESID 170 (S): HA 4.670 4.670 4.582 0.088 RESID 170 (S): C 174.275 174.275 174.410 -0.135 RESID 170 (S): CA 58.323 58.323 57.185 1.137 RESID 170 (S): CB 63.519 63.519 63.225 0.294 RESID 170 (S): H 8.252 8.252 8.379 -0.127 RESID 171 (A): N 125.482 125.482 129.872 -4.390 RESID 171 (A): HA 4.238 4.238 4.364 -0.126 RESID 171 (A): C 177.683 177.683 177.458 0.225 RESID 171 (A): CA 52.580 52.580 52.128 0.452 RESID 171 (A): CB 19.397 19.397 19.212 0.185 RESID 171 (A): H 8.256 8.256 8.868 -0.612 RESID 172 (V): N 118.703 118.703 117.672 1.031 RESID 172 (V): HA 3.906 3.906 3.608 0.298 RESID 172 (V): C 176.077 176.077 174.838 1.239 RESID 172 (V): CA 62.194 62.194 61.947 0.247 RESID 172 (V): CB 32.858 32.858 29.651 3.207 RESID 172 (V): H 7.944 7.944 7.779 0.165 RESID 173 (K): N 124.438 124.438 123.826 0.612 RESID 173 (K): C 176.175 176.175 176.139 0.036 RESID 173 (K): CA 57.432 57.432 56.742 0.690 RESID 173 (K): CB 29.838 29.838 31.585 -1.747 RESID 173 (K): H 8.225 8.225 8.057 0.168 N HA C CA CB H RESID 3 (D): -0.817 ----- 0.154 0.255 1.106 -0.202 RESID 4 (E): -0.753 -0.351 1.422 1.494 0.269 0.734 RESID 5 (A): -6.808 -0.539 1.347 1.194 -0.409 -0.044 RESID 6 (T): -3.768 -0.185 0.503 1.031 1.419 -0.414 RESID 7 (D): -3.952 -0.033 -1.270 1.111 -1.586 0.199 RESID 8 (A): -3.307 -0.038 0.912 -0.380 -0.042 -0.482 RESID 9 (A): 0.058 -0.301 2.431 1.589 -1.579 0.007 RESID 10 (R): -1.652 -0.295 0.572 0.229 0.313 -0.398 RESID 11 (N): -0.133 -0.189 0.239 0.118 0.376 -0.493 RESID 12 (N): 1.057 -0.283 1.783 1.419 -1.357 0.728 RESID 13 (D): 0.158 -0.333 0.998 0.969 -0.143 -0.242 RESID 14 (G): 2.491 ----- 1.418 0.404 ----- -0.024 RESID 15 (A): -2.568 -0.304 1.280 0.723 -0.034 0.075 RESID 16 (Y): -4.676 -0.183 1.128 3.419 1.804 -0.307 RESID 17 (Y): -1.510 -0.026 1.230 -1.557 2.371 -0.763 RESID 18 (L): 5.673 -0.620 -0.215 0.933 -1.040 -0.276 RESID 19 (Q): -1.493 0.057 0.284 -1.687 0.937 -0.504 RESID 20 (T): 5.834 -0.272 1.219 2.178 0.946 0.598 RESID 21 (Q): 4.937 0.209 1.311 -0.771 3.263 0.162 RESID 22 (F): -0.320 0.148 -0.563 -0.038 -0.182 0.260 RESID 23 (T): 0.501 -0.350 0.252 0.929 0.023 -0.339 RESID 24 (N): -6.796 0.054 1.060 -0.128 0.599 -0.833 RESID 25 (A): -4.437 -0.449 0.239 1.869 -1.246 -0.140 RESID 26 (D): -3.767 0.115 1.600 -0.981 -0.123 -0.535 RESID 27 (K): 0.184 -0.097 0.620 -0.285 0.241 -0.710 RESID 28 (V): -0.014 -0.783 -0.282 -0.459 -0.663 0.364 RESID 29 (N): 0.300 0.059 1.388 -0.133 -0.726 -0.260 RESID 30 (E): 1.185 0.168 -0.452 -0.337 0.302 -0.435 RESID 31 (Y): 1.347 0.118 0.934 0.740 1.170 0.057 RESID 32 (L): 0.294 -0.041 1.960 0.502 0.069 0.612 RESID 33 (A): 0.966 0.047 1.495 0.575 -0.626 -0.055 RESID 34 (Q): -1.331 -0.115 0.345 -0.553 -0.649 0.079 RESID 35 (H): -4.368 0.012 -0.688 0.409 -1.665 -0.502 RESID 36 (D): 0.103 -0.202 -0.594 1.057 3.209 -0.522 RESID 37 (G): -3.126 ----- 1.451 0.504 ----- 0.211 RESID 38 (E): 0.949 0.097 0.894 0.256 0.348 -0.069 RESID 39 (I): 1.228 0.088 0.571 -0.584 0.268 0.044 RESID 40 (R): -2.161 0.189 0.532 1.450 -0.216 0.475 RESID 41 (A): -1.059 0.044 1.543 -0.036 0.019 -0.023 RESID 42 (E): -0.554 0.052 2.575 0.956 0.174 -0.419 RESID 43 (A): 2.930 -0.230 -0.558 1.340 -1.658 0.532 RESID 44 (A): -5.535 -0.002 -1.027 -0.136 -0.699 0.364 RESID 45 (A): -3.644 -0.076 0.831 -1.345 0.115 -0.763 RESID 46 (D): 4.412 -0.059 -0.245 0.316 1.239 0.228 RESID 47 (P): ----- -0.148 1.868 0.459 0.253 ----- RESID 48 (A): 0.769 -0.000 2.143 0.646 -0.433 0.568 RESID 49 (V): 1.317 -0.244 -0.460 0.099 -0.060 0.154 RESID 50 (V): 1.861 -0.139 2.220 0.476 2.637 0.215 RESID 51 (A): -4.089 0.295 1.636 -0.192 -0.081 -0.216 RESID 52 (A): 1.195 0.102 1.342 0.049 0.078 -0.223 RESID 53 (K): 2.435 -0.526 -0.989 -1.152 -0.348 0.964 RESID 54 (A): -0.280 -0.055 1.545 0.511 -0.649 -0.277 RESID 55 (A): -2.106 -0.155 0.122 0.917 -1.137 -0.458 RESID 56 (L): -2.027 -0.055 -0.164 -0.844 0.757 -0.655 RESID 57 (D): -0.482 -0.178 0.073 0.323 -0.753 0.336 RESID 58 (A): -2.447 -0.198 0.302 -0.557 -0.331 -0.595 RESID 59 (V): 0.384 -0.001 0.436 0.265 0.862 -0.083 RESID 60 (E): 1.870 -0.138 0.486 -0.336 -0.029 0.405 RESID 61 (G): 3.657 ----- 0.767 0.846 ----- 0.093 RESID 62 (G): 1.179 ----- -0.221 0.740 ----- 0.095 RESID 63 (S): -1.493 0.149 0.653 0.638 0.438 0.388 RESID 64 (H): ----- 0.094 -1.186 -0.553 -0.723 ----- RESID 65 (N): -2.367 0.063 -0.493 0.018 0.645 0.414 RESID 66 (Y): -2.188 -0.475 -1.067 0.766 0.522 -0.556 RESID 67 (G): -1.659 ----- 1.007 0.093 ----- -0.173 RESID 68 (E): -0.630 -0.109 0.213 -0.055 0.281 0.326 RESID 69 (V): 1.941 -0.004 1.844 -0.562 0.834 -0.283 RESID 70 (K): 2.571 0.061 -0.123 0.686 0.423 0.375 RESID 71 (A): -0.784 0.030 1.391 0.068 -0.197 0.128 RESID 72 (A): -1.481 0.073 2.105 0.031 -0.231 -0.132 RESID 73 (Y): -0.113 0.098 -1.830 -0.525 -0.617 -0.964 RESID 74 (E): 0.749 -0.279 0.342 -0.152 -0.462 0.168 RESID 75 (A): -3.891 0.101 0.853 -0.219 -0.322 0.019 RESID 76 (A): -1.442 0.067 1.714 -0.016 -1.239 -0.534 RESID 77 (F): -0.231 -0.202 -0.239 0.395 -0.506 0.443 RESID 78 (N): 0.455 0.085 0.209 0.757 0.125 0.213 RESID 79 (N): -2.897 0.017 0.850 -0.127 -0.066 -0.535 RESID 80 (A): 0.766 0.186 -0.187 0.084 1.272 -0.175 RESID 81 (F): 0.224 -0.358 -0.324 -0.437 0.442 0.786 RESID 82 (N): -1.942 -0.142 0.450 -0.362 -0.201 -0.088 RESID 83 (A): -1.806 0.213 2.165 0.246 -0.235 -0.477 RESID 84 (V): 0.633 0.132 1.694 0.640 -0.246 0.528 RESID 85 (R): 1.082 -0.124 0.249 1.214 0.398 0.802 RESID 86 (N): -2.838 -0.037 0.369 0.023 -0.234 -0.589 RESID 87 (K): 0.049 0.057 0.677 0.431 -0.522 -0.422 RESID 88 (Y): 1.945 -0.229 0.369 2.003 0.230 -0.044 RESID 89 (V): 1.357 -0.025 0.004 0.606 0.349 -0.012 RESID 90 (Q): -1.088 0.039 0.401 -0.509 -0.541 -0.421 RESID 91 (R): 0.218 -0.097 0.067 -0.635 0.039 -0.242 RESID 92 (F): -0.900 -0.212 0.965 -0.380 0.399 -0.596 RESID 93 (Q): -2.580 0.170 -0.559 -1.290 -0.481 -0.340 RESID 94 (A): -0.510 -0.017 -1.399 -0.964 0.413 -0.207 RESID 95 (T): -7.107 -0.097 -1.340 -3.196 0.680 -0.750 RESID 96 (Y): 1.135 -0.113 -0.681 0.553 1.724 -0.665 RESID 97 (N): -0.062 -0.202 -1.072 -1.182 0.822 0.322 RESID 98 (N): -1.275 0.098 -0.177 -2.275 0.724 0.437 RESID 99 (A): 4.140 -0.142 1.307 0.919 0.705 0.723 RESID 100 (T): 1.330 0.295 -0.016 -1.398 1.834 0.295 RESID 101 (E): 1.871 -0.024 1.138 -0.083 2.173 -0.327 RESID 102 (Q): 0.846 -0.288 0.442 0.867 -0.808 0.552 RESID 103 (E): 1.748 0.125 1.471 -0.342 1.123 0.494 RESID 104 (G): 3.669 ----- 1.479 0.017 ----- -0.039 RESID 105 (K): 0.707 0.451 1.849 1.566 0.451 0.566 RESID 106 (T): 2.933 -0.072 -0.132 -0.302 0.849 -0.014 RESID 107 (Y): 4.174 -0.324 1.058 2.027 1.133 1.120 RESID 108 (I): 1.864 -0.422 -0.324 0.234 -1.063 0.222 RESID 109 (Q): 0.808 -0.312 0.393 0.269 -0.635 -0.304 RESID 110 (G): 4.826 ----- 0.245 0.297 ----- 0.016 RESID 111 (E): 0.695 0.281 2.209 -1.623 0.941 -0.192 RESID 112 (T): 5.849 -0.203 0.746 0.524 -1.403 0.261 RESID 113 (P): ----- -0.157 -0.322 -0.683 -0.047 ----- RESID 114 (E): -0.763 0.057 -0.219 -1.075 0.677 -0.382 RESID 115 (Q): 1.439 -0.486 0.004 -1.383 0.429 -0.247 RESID 116 (A): 2.389 -0.025 0.005 -0.504 0.384 0.767 RESID 117 (N): -1.829 0.003 -1.451 -0.991 0.284 0.639 RESID 118 (A): -0.925 -0.057 -0.886 -0.510 0.457 -0.155 RESID 119 (R): -1.550 0.020 -1.185 -1.100 0.404 0.249 RESID 120 (Y): -2.176 0.112 0.292 -1.984 -0.465 -0.019 RESID 121 (L): 6.626 -0.741 2.589 2.478 0.520 0.329 RESID 122 (K): -1.248 -0.087 0.705 -0.099 -0.010 0.295 RESID 123 (R): -2.014 -0.315 1.629 1.111 -0.816 -0.481 RESID 124 (V): -0.653 -0.383 1.276 0.843 -0.211 -0.336 RESID 125 (G): 1.094 ----- 1.068 0.639 ----- 0.356 RESID 126 (A): -0.123 -0.413 1.115 0.732 0.124 -0.213 RESID 127 (A): 0.222 0.218 1.644 0.200 1.413 -0.330 RESID 128 (N): -2.191 0.042 0.435 -0.403 0.030 -0.044 RESID 129 (N): -3.672 -0.327 1.678 -0.233 -0.760 -0.363 RESID 130 (Q): -3.535 -0.331 1.002 0.834 -1.893 0.037 RESID 131 (N): 0.502 0.241 0.112 -1.773 1.568 -0.136 RESID 132 (P): ----- -0.331 -0.139 0.407 -0.109 ----- RESID 133 (A): -2.984 0.045 0.167 -0.930 0.407 -0.152 RESID 134 (A): 2.473 -0.266 2.518 1.065 -0.778 0.368 RESID 135 (E): -1.211 -0.675 2.052 0.326 -1.288 -0.624 RESID 136 (D): -1.920 -0.190 0.515 1.129 -0.648 0.054 RESID 137 (K): 1.279 0.012 -0.244 0.404 0.272 -0.143 RESID 138 (G): -0.138 ----- -0.245 -0.479 ----- 0.273 RESID 139 (A): -0.025 -0.201 1.047 0.446 0.148 -0.164 RESID 140 (T): -7.407 0.018 0.468 0.698 1.816 -0.562 RESID 141 (T): -0.405 0.356 -0.539 -2.638 1.302 0.614 RESID 142 (P): ----- 0.025 0.413 0.042 0.084 ----- RESID 143 (A): 2.533 0.108 1.243 0.640 2.179 0.485 RESID 144 (S): -0.382 0.075 -0.534 -0.821 0.514 0.264 RESID 145 (K): -0.074 0.177 1.126 -0.305 1.523 -0.259 RESID 146 (E): 2.380 -0.158 0.492 0.423 -0.152 -0.241 RESID 147 (E): 0.786 -0.325 1.456 1.856 -0.796 0.201 RESID 148 (A): 0.445 -0.280 2.015 1.480 -1.492 -0.392 RESID 149 (K): -3.307 0.048 1.784 -0.379 1.071 -0.541 RESID 150 (K): -3.390 -0.493 2.527 1.668 -1.986 -0.374 RESID 151 (S): -0.391 -0.424 3.198 1.368 -0.867 -0.166 RESID 152 (E): 0.387 -0.935 2.459 2.124 -1.515 -0.389 RESID 153 (A): -1.105 -0.451 2.808 1.691 -1.043 -0.041 RESID 154 (A): -0.296 -0.473 1.618 0.968 -0.750 -0.285 RESID 155 (A): -3.201 -0.124 1.285 0.453 1.857 -0.462 RESID 156 (K): -1.229 -0.187 0.705 1.110 -0.033 -0.238 RESID 157 (N): -3.251 -0.179 0.714 1.166 1.258 -0.120 RESID 158 (A): -4.488 -0.414 1.471 1.183 -2.054 0.153 RESID 159 (G): -2.064 ----- 1.140 0.392 ----- -0.121 RESID 160 (K): 0.042 -0.310 1.290 0.845 -0.216 -0.257 RESID 161 (A): 0.967 -0.999 1.012 0.675 -1.109 -0.556 RESID 162 (A): 1.860 -0.288 -0.339 0.553 -0.060 -0.514 RESID 163 (G): -1.236 ----- -0.910 0.073 ----- -0.069 RESID 164 (K): 0.204 0.242 1.039 -0.674 0.523 -0.066 RESID 165 (A): 0.400 -0.349 2.285 0.336 -0.561 0.065 RESID 166 (L): 1.340 -0.327 1.314 -0.461 -2.126 -0.017 RESID 167 (P): ----- -0.119 0.653 0.225 0.887 ----- RESID 168 (K): -5.306 -0.052 0.891 0.458 1.383 0.147 RESID 169 (T): -5.442 0.140 -0.334 -2.198 0.394 -0.014 RESID 170 (S): -3.719 0.088 -0.135 1.137 0.294 -0.127 RESID 171 (A): -4.390 -0.126 0.225 0.452 0.185 -0.612 RESID 172 (V): 1.031 0.298 1.239 0.247 3.207 0.165 RESID 173 (K): 0.612 ----- 0.036 0.690 -1.747 0.168 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 165 Average Difference: 0.427 +/- 2.569 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 180 Average Difference: 0.085 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 172 Average Difference: -0.624 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 172 Average Difference: -0.191 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 161 Average Difference: -0.118 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 165 Average Difference: 0.047 +/- 0.406 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 177.846 -4.231 RESID 2 (A): CA 51.931 51.931 52.326 -0.395 RESID 2 (A): CB 19.336 19.336 19.634 -0.298 RESID 3 (D): N 119.221 119.221 119.046 0.175 RESID 3 (D): C 176.000 176.000 175.676 0.324 RESID 3 (D): CA 54.671 54.671 54.573 0.098 RESID 3 (D): CB 41.168 41.168 40.952 0.216 RESID 3 (D): H 8.604 8.604 8.258 0.346 RESID 4 (E): N 120.721 120.721 119.041 1.680 RESID 4 (E): HA 4.141 4.141 4.353 -0.212 RESID 4 (E): C 176.725 176.725 175.677 1.048 RESID 4 (E): CA 57.192 57.192 56.531 0.661 RESID 4 (E): CB 30.124 30.124 31.023 -0.899 RESID 4 (E): H 8.524 8.524 8.537 -0.013 RESID 5 (A): N 123.768 123.768 125.420 -1.652 RESID 5 (A): HA 4.244 4.244 4.062 0.182 RESID 5 (A): C 178.450 178.450 177.543 0.907 RESID 5 (A): CA 52.881 52.881 52.791 0.090 RESID 5 (A): CB 19.174 19.174 17.925 1.249 RESID 5 (A): H 8.381 8.381 8.540 -0.159 RESID 6 (T): N 112.206 112.206 115.390 -3.184 RESID 6 (T): HA 4.186 4.186 4.142 0.044 RESID 6 (T): C 174.868 174.868 174.646 0.222 RESID 6 (T): CA 62.343 62.343 63.312 -0.970 RESID 6 (T): CB 69.818 69.818 69.122 0.696 RESID 6 (T): H 7.993 7.993 8.476 -0.483 RESID 7 (D): N 121.490 121.490 118.628 2.862 RESID 7 (D): HA 4.480 4.480 4.601 -0.121 RESID 7 (D): C 176.571 176.571 177.482 -0.911 RESID 7 (D): CA 54.839 54.839 53.828 1.011 RESID 7 (D): CB 41.138 41.138 42.140 -1.002 RESID 7 (D): H 8.213 8.213 7.616 0.597 RESID 8 (A): N 123.333 123.333 120.708 2.625 RESID 8 (A): HA 4.162 4.162 3.934 0.228 RESID 8 (A): C 178.131 178.131 177.421 0.710 RESID 8 (A): CA 53.132 53.132 53.684 -0.552 RESID 8 (A): CB 19.049 19.049 17.661 1.388 RESID 8 (A): H 8.070 8.070 8.704 -0.634 RESID 9 (A): N 120.874 120.874 119.004 1.870 RESID 9 (A): HA 4.155 4.155 3.979 0.176 RESID 9 (A): C 178.241 178.241 176.641 1.600 RESID 9 (A): CA 52.936 52.936 53.209 -0.273 RESID 9 (A): CB 18.970 18.970 18.397 0.573 RESID 9 (A): H 8.037 8.037 7.858 0.179 RESID 10 (R): N 118.211 118.211 114.866 3.345 RESID 10 (R): HA 4.175 4.175 4.078 0.097 RESID 10 (R): C 176.395 176.395 174.869 1.526 RESID 10 (R): CA 56.349 56.349 55.820 0.529 RESID 10 (R): CB 30.709 30.709 27.889 2.820 RESID 10 (R): H 7.934 7.934 8.353 -0.419 RESID 11 (N): N 118.115 118.115 119.269 -1.154 RESID 11 (N): HA 4.590 4.590 4.568 0.022 RESID 11 (N): C 175.253 175.253 175.592 -0.339 RESID 11 (N): CA 53.648 53.648 53.590 0.058 RESID 11 (N): CB 38.964 38.964 39.181 -0.217 RESID 11 (N): H 8.199 8.199 8.315 -0.116 RESID 12 (N): N 118.415 118.415 117.966 0.449 RESID 12 (N): HA 4.585 4.585 4.809 -0.224 RESID 12 (N): C 175.165 175.165 174.141 1.024 RESID 12 (N): CA 53.604 53.604 53.029 0.575 RESID 12 (N): CB 38.813 38.813 39.080 -0.267 RESID 12 (N): H 8.303 8.303 8.589 -0.286 RESID 13 (D): N 119.625 119.625 116.983 2.642 RESID 13 (D): HA 4.481 4.481 4.723 -0.241 RESID 13 (D): C 177.044 177.044 176.925 0.119 RESID 13 (D): CA 54.761 54.761 52.478 2.283 RESID 13 (D): CB 41.221 41.221 42.362 -1.141 RESID 13 (D): H 8.192 8.192 7.744 0.448 RESID 14 (G): N 108.182 108.182 110.115 -1.933 RESID 14 (G): C 174.461 174.461 174.459 0.002 RESID 14 (G): CA 45.614 45.614 45.943 -0.329 RESID 14 (G): H 8.268 8.268 8.515 -0.247 RESID 15 (A): N 122.474 122.474 120.483 1.991 RESID 15 (A): HA 4.128 4.128 4.462 -0.334 RESID 15 (A): C 177.988 177.988 175.883 2.105 RESID 15 (A): CA 52.704 52.704 51.507 1.198 RESID 15 (A): CB 19.039 19.039 18.099 0.940 RESID 15 (A): H 7.961 7.961 8.377 -0.416 RESID 16 (Y): N 118.223 118.223 117.727 0.496 RESID 16 (Y): HA 4.315 4.315 4.002 0.313 RESID 16 (Y): C 176.132 176.132 175.963 0.169 RESID 16 (Y): CA 58.709 58.709 61.652 -2.943 RESID 16 (Y): CB 38.657 38.657 36.596 2.061 RESID 16 (Y): H 7.961 7.961 8.346 -0.385 RESID 17 (Y): N 119.362 119.362 117.482 1.880 RESID 17 (Y): HA 4.322 4.322 4.723 -0.401 RESID 17 (Y): C 175.747 175.747 176.012 -0.265 RESID 17 (Y): CA 58.323 58.323 58.754 -0.431 RESID 17 (Y): CB 38.615 38.615 40.601 -1.986 RESID 17 (Y): H 7.750 7.750 8.010 -0.260 RESID 18 (L): N 121.587 121.587 120.259 1.328 RESID 18 (L): HA 4.121 4.121 4.148 -0.027 RESID 18 (L): C 177.395 177.395 177.622 -0.227 RESID 18 (L): CA 55.495 55.495 55.946 -0.451 RESID 18 (L): CB 42.395 42.395 41.932 0.463 RESID 18 (L): H 7.776 7.776 8.179 -0.403 RESID 19 (Q): N 119.410 119.410 113.931 5.479 RESID 19 (Q): HA 4.178 4.178 4.080 0.098 RESID 19 (Q): C 176.571 176.571 175.551 1.020 RESID 19 (Q): CA 56.686 56.686 57.684 -0.998 RESID 19 (Q): CB 29.259 29.259 28.213 1.046 RESID 19 (Q): H 8.078 8.078 8.106 -0.028 RESID 20 (T): N 112.828 112.828 110.105 2.723 RESID 20 (T): HA 4.152 4.152 4.387 -0.235 RESID 20 (T): C 174.703 174.703 173.765 0.938 RESID 20 (T): CA 62.225 62.225 63.325 -1.100 RESID 20 (T): CB 69.588 69.588 68.538 1.050 RESID 20 (T): H 7.897 7.897 7.969 -0.072 RESID 21 (Q): N 120.484 120.484 118.432 2.052 RESID 21 (Q): HA 4.145 4.145 4.592 -0.447 RESID 21 (Q): C 175.747 175.747 174.782 0.965 RESID 21 (Q): CA 56.269 56.269 54.900 1.369 RESID 21 (Q): CB 28.945 28.945 28.467 0.478 RESID 21 (Q): H 8.112 8.112 8.405 -0.293 RESID 22 (F): N 119.271 119.271 124.602 -5.331 RESID 22 (F): HA 4.661 4.661 4.279 0.382 RESID 22 (F): C 176.274 176.274 174.795 1.479 RESID 22 (F): CA 57.622 57.622 59.920 -2.299 RESID 22 (F): CB 39.955 39.955 38.328 1.627 RESID 22 (F): H 8.001 8.001 7.874 0.127 RESID 23 (T): N 114.028 114.028 119.191 -5.163 RESID 23 (T): HA 4.184 4.184 4.241 -0.057 RESID 23 (T): C 174.659 174.659 173.599 1.060 RESID 23 (T): CA 62.125 62.125 60.092 2.033 RESID 23 (T): CB 69.587 69.587 70.949 -1.362 RESID 23 (T): H 8.236 8.236 7.807 0.429 RESID 24 (N): N 119.156 119.156 119.443 -0.287 RESID 24 (N): HA 4.595 4.595 4.518 0.077 RESID 24 (N): C 175.769 175.769 174.179 1.590 RESID 24 (N): CA 53.826 53.826 52.799 1.027 RESID 24 (N): CB 38.564 38.564 37.592 0.972 RESID 24 (N): H 8.284 8.284 8.676 -0.392 RESID 25 (A): N 122.503 122.503 127.509 -5.006 RESID 25 (A): HA 3.974 3.974 4.420 -0.446 RESID 25 (A): C 178.549 178.549 178.254 0.295 RESID 25 (A): CA 54.516 54.516 52.623 1.893 RESID 25 (A): CB 18.887 18.887 20.520 -1.633 RESID 25 (A): H 8.131 8.131 8.174 -0.043 RESID 26 (D): N 116.807 116.807 119.949 -3.142 RESID 26 (D): HA 4.348 4.348 4.298 0.050 RESID 26 (D): C 178.736 178.736 177.238 1.498 RESID 26 (D): CA 56.785 56.785 57.536 -0.751 RESID 26 (D): CB 40.350 40.350 40.807 -0.457 RESID 26 (D): H 8.246 8.246 8.073 0.173 RESID 27 (K): N 119.106 119.106 116.241 2.865 RESID 27 (K): HA 4.065 4.065 4.486 -0.421 RESID 27 (K): C 179.450 179.450 177.789 1.661 RESID 27 (K): CA 58.443 58.443 58.262 0.181 RESID 27 (K): CB 32.115 32.115 31.782 0.333 RESID 27 (K): H 7.906 7.906 8.568 -0.662 RESID 28 (V): N 120.261 120.261 119.970 0.291 RESID 28 (V): HA 2.804 2.804 4.002 -1.198 RESID 28 (V): C 177.285 177.285 177.445 -0.160 RESID 28 (V): CA 65.637 65.637 65.212 0.425 RESID 28 (V): CB 31.040 31.040 31.917 -0.877 RESID 28 (V): H 7.838 7.838 7.449 0.389 RESID 29 (N): N 117.992 117.992 118.944 -0.952 RESID 29 (N): HA 4.314 4.314 4.368 -0.054 RESID 29 (N): C 178.845 178.845 177.340 1.505 RESID 29 (N): CA 56.448 56.448 56.677 -0.229 RESID 29 (N): CB 37.787 37.787 38.648 -0.861 RESID 29 (N): H 8.139 8.139 8.572 -0.433 RESID 30 (E): N 121.014 121.014 120.607 0.407 RESID 30 (E): HA 4.055 4.055 3.854 0.201 RESID 30 (E): C 178.175 178.175 178.439 -0.264 RESID 30 (E): CA 59.604 59.604 59.868 -0.264 RESID 30 (E): CB 29.761 29.761 29.559 0.202 RESID 30 (E): H 7.910 7.910 8.462 -0.552 RESID 31 (Y): N 121.437 121.437 120.133 1.304 RESID 31 (Y): HA 4.245 4.245 4.186 0.059 RESID 31 (Y): C 178.867 178.867 178.119 0.748 RESID 31 (Y): CA 61.653 61.653 61.563 0.090 RESID 31 (Y): CB 38.812 38.812 38.245 0.567 RESID 31 (Y): H 7.610 7.610 7.609 0.001 RESID 32 (L): N 118.315 118.315 119.109 -0.794 RESID 32 (L): HA 3.659 3.659 3.919 -0.260 RESID 32 (L): C 180.153 180.153 178.744 1.409 RESID 32 (L): CA 57.725 57.725 57.827 -0.102 RESID 32 (L): CB 41.548 41.548 41.808 -0.260 RESID 32 (L): H 8.579 8.579 8.188 0.391 RESID 33 (A): N 121.314 121.314 119.522 1.792 RESID 33 (A): HA 4.114 4.114 3.978 0.136 RESID 33 (A): C 181.548 181.548 180.160 1.388 RESID 33 (A): CA 55.039 55.039 55.026 0.013 RESID 33 (A): CB 17.734 17.734 18.405 -0.671 RESID 33 (A): H 7.953 7.953 8.226 -0.273 RESID 34 (Q): N 117.231 117.231 119.265 -2.034 RESID 34 (Q): HA 3.901 3.901 3.963 -0.062 RESID 34 (Q): C 177.615 177.615 177.850 -0.235 RESID 34 (Q): CA 57.749 57.749 58.490 -0.741 RESID 34 (Q): CB 28.378 28.378 28.986 -0.609 RESID 34 (Q): H 8.070 8.070 7.960 0.110 RESID 35 (H): N 111.918 111.918 114.834 -2.916 RESID 35 (H): HA 4.732 4.732 4.865 -0.133 RESID 35 (H): C 173.934 173.934 175.255 -1.321 RESID 35 (H): CA 55.347 55.347 55.691 -0.344 RESID 35 (H): CB 28.086 28.086 29.941 -1.855 RESID 35 (H): H 7.256 7.256 8.252 -0.996 RESID 36 (D): N 121.473 121.473 121.151 0.322 RESID 36 (D): HA 4.121 4.121 4.406 -0.285 RESID 36 (D): C 177.164 177.164 178.054 -0.890 RESID 36 (D): CA 59.222 59.222 58.200 1.022 RESID 36 (D): CB 43.886 43.886 40.939 2.947 RESID 36 (D): H 7.094 7.094 7.670 -0.576 RESID 37 (G): N 103.875 103.875 106.919 -3.044 RESID 37 (G): C 177.395 177.395 175.889 1.506 RESID 37 (G): CA 47.485 47.485 46.998 0.487 RESID 37 (G): H 8.736 8.736 8.614 0.122 RESID 38 (E): N 122.558 122.558 122.505 0.053 RESID 38 (E): HA 4.074 4.074 4.072 0.002 RESID 38 (E): C 179.417 179.417 178.817 0.600 RESID 38 (E): CA 59.354 59.354 59.024 0.330 RESID 38 (E): CB 29.799 29.799 29.731 0.068 RESID 38 (E): H 7.783 7.783 7.617 0.166 RESID 39 (I): N 121.413 121.413 120.060 1.353 RESID 39 (I): HA 3.246 3.246 3.283 -0.037 RESID 39 (I): C 178.417 178.417 177.712 0.705 RESID 39 (I): CA 65.046 65.046 65.217 -0.171 RESID 39 (I): CB 37.715 37.715 37.787 -0.072 RESID 39 (I): H 8.047 8.047 8.473 -0.426 RESID 40 (R): N 117.064 117.064 119.152 -2.088 RESID 40 (R): HA 3.969 3.969 3.696 0.273 RESID 40 (R): C 179.021 179.021 178.420 0.601 RESID 40 (R): CA 60.849 60.849 59.172 1.677 RESID 40 (R): CB 29.979 29.979 29.404 0.575 RESID 40 (R): H 8.510 8.510 8.316 0.194 RESID 41 (A): N 120.884 120.884 122.745 -1.861 RESID 41 (A): HA 4.117 4.117 4.066 0.051 RESID 41 (A): C 180.823 180.823 179.522 1.301 RESID 41 (A): CA 55.068 55.068 54.850 0.218 RESID 41 (A): CB 18.045 18.045 18.006 0.039 RESID 41 (A): H 7.915 7.915 8.212 -0.297 RESID 42 (E): N 118.623 118.623 119.637 -1.014 RESID 42 (E): HA 4.024 4.024 4.013 0.011 RESID 42 (E): C 180.285 180.285 179.292 0.993 RESID 42 (E): CA 59.843 59.843 59.029 0.814 RESID 42 (E): CB 29.767 29.767 29.421 0.346 RESID 42 (E): H 7.933 7.933 8.264 -0.331 RESID 43 (A): N 122.509 122.509 121.627 0.882 RESID 43 (A): HA 3.763 3.763 4.045 -0.282 RESID 43 (A): C 178.357 178.357 179.801 -1.444 RESID 43 (A): CA 55.406 55.406 54.750 0.656 RESID 43 (A): CB 17.269 17.269 18.024 -0.755 RESID 43 (A): H 8.434 8.434 7.929 0.505 RESID 44 (A): N 114.523 114.523 119.020 -4.497 RESID 44 (A): HA 4.188 4.188 4.133 0.055 RESID 44 (A): C 177.416 177.416 177.678 -0.262 RESID 44 (A): CA 53.799 53.799 53.631 0.168 RESID 44 (A): CB 18.670 18.670 18.747 -0.077 RESID 44 (A): H 7.932 7.932 7.887 0.045 RESID 45 (A): N 115.713 115.713 118.605 -2.892 RESID 45 (A): HA 4.235 4.235 4.468 -0.233 RESID 45 (A): C 177.641 177.641 177.118 0.523 RESID 45 (A): CA 51.118 51.118 51.548 -0.430 RESID 45 (A): CB 19.204 19.204 19.295 -0.091 RESID 45 (A): H 7.090 7.090 7.532 -0.442 RESID 46 (D): N 123.519 123.519 120.784 2.735 RESID 46 (D): HA 4.644 4.644 4.848 -0.204 RESID 46 (D): C 175.984 175.984 175.756 0.228 RESID 46 (D): CA 52.811 52.811 52.405 0.406 RESID 46 (D): CB 43.436 43.436 42.108 1.329 RESID 46 (D): H 7.418 7.418 7.363 0.055 RESID 47 (P): HA 4.119 4.119 4.209 -0.090 RESID 47 (P): C 179.417 179.417 177.919 1.498 RESID 47 (P): CA 65.717 65.717 65.231 0.486 RESID 47 (P): CB 32.289 32.289 31.983 0.306 RESID 48 (A): N 119.935 119.935 120.849 -0.914 RESID 48 (A): HA 4.208 4.208 4.094 0.114 RESID 48 (A): C 181.410 181.410 179.645 1.765 RESID 48 (A): CA 55.188 55.188 55.157 0.031 RESID 48 (A): CB 18.165 18.165 18.137 0.028 RESID 48 (A): H 8.562 8.562 7.884 0.678 RESID 49 (V): N 121.702 121.702 119.332 2.370 RESID 49 (V): HA 3.459 3.459 3.728 -0.269 RESID 49 (V): C 177.604 177.604 178.299 -0.695 RESID 49 (V): CA 66.655 66.655 66.234 0.422 RESID 49 (V): CB 31.400 31.400 31.800 -0.400 RESID 49 (V): H 7.719 7.719 7.621 0.098 RESID 50 (V): N 120.070 120.070 118.339 1.731 RESID 50 (V): HA 3.598 3.598 3.810 -0.212 RESID 50 (V): C 180.131 180.131 177.440 2.691 RESID 50 (V): CA 66.686 66.686 65.912 0.774 RESID 50 (V): CB 32.437 32.437 30.396 2.041 RESID 50 (V): H 8.386 8.386 8.154 0.232 RESID 51 (A): N 120.237 120.237 122.486 -2.249 RESID 51 (A): HA 4.183 4.183 3.982 0.201 RESID 51 (A): C 180.713 180.713 179.337 1.376 RESID 51 (A): CA 55.171 55.171 55.220 -0.049 RESID 51 (A): CB 18.139 18.139 18.023 0.116 RESID 51 (A): H 7.875 7.875 8.045 -0.170 RESID 52 (A): N 121.575 121.575 120.998 0.577 RESID 52 (A): HA 4.192 4.192 4.011 0.181 RESID 52 (A): C 181.021 181.021 179.644 1.377 RESID 52 (A): CA 54.992 54.992 55.267 -0.275 RESID 52 (A): CB 18.272 18.272 18.191 0.081 RESID 52 (A): H 7.869 7.869 8.455 -0.586 RESID 53 (K): N 122.648 122.648 119.445 3.203 RESID 53 (K): HA 3.598 3.598 3.772 -0.174 RESID 53 (K): C 177.472 177.472 178.323 -0.851 RESID 53 (K): CA 57.958 57.958 59.054 -1.096 RESID 53 (K): CB 32.140 32.140 32.559 -0.419 RESID 53 (K): H 9.412 9.412 8.422 0.990 RESID 54 (A): N 120.764 120.764 121.008 -0.244 RESID 54 (A): HA 4.112 4.112 4.085 0.027 RESID 54 (A): C 181.109 181.109 179.498 1.611 RESID 54 (A): CA 55.138 55.138 54.605 0.533 RESID 54 (A): CB 17.587 17.587 18.422 -0.835 RESID 54 (A): H 7.955 7.955 7.963 -0.008 RESID 55 (A): N 118.857 118.857 120.593 -1.736 RESID 55 (A): HA 4.028 4.028 4.166 -0.138 RESID 55 (A): C 179.977 179.977 179.277 0.700 RESID 55 (A): CA 54.770 54.770 53.934 0.836 RESID 55 (A): CB 17.872 17.872 19.032 -1.160 RESID 55 (A): H 7.454 7.454 7.953 -0.499 RESID 56 (L): N 119.374 119.374 119.892 -0.518 RESID 56 (L): HA 3.925 3.925 3.850 0.075 RESID 56 (L): C 178.560 178.560 178.301 0.259 RESID 56 (L): CA 57.096 57.096 57.797 -0.702 RESID 56 (L): CB 42.435 42.435 41.664 0.771 RESID 56 (L): H 7.444 7.444 8.282 -0.838 RESID 57 (D): N 117.939 117.939 117.220 0.719 RESID 57 (D): HA 4.269 4.269 4.400 -0.131 RESID 57 (D): C 177.197 177.197 177.240 -0.043 RESID 57 (D): CA 56.512 56.512 56.633 -0.121 RESID 57 (D): CB 40.248 40.248 40.608 -0.360 RESID 57 (D): H 8.571 8.571 7.954 0.617 RESID 58 (A): N 118.195 118.195 120.313 -2.118 RESID 58 (A): HA 4.289 4.289 4.429 -0.140 RESID 58 (A): C 177.791 177.791 178.582 -0.791 RESID 58 (A): CA 52.388 52.388 53.434 -1.046 RESID 58 (A): CB 19.512 19.512 20.728 -1.216 RESID 58 (A): H 7.130 7.130 7.532 -0.402 RESID 59 (V): N 116.828 116.828 118.589 -1.761 RESID 59 (V): HA 4.257 4.257 4.148 0.109 RESID 59 (V): C 175.121 175.121 175.514 -0.393 RESID 59 (V): CA 61.509 61.509 61.819 -0.310 RESID 59 (V): CB 33.248 33.248 31.591 1.657 RESID 59 (V): H 7.439 7.439 7.738 -0.299 RESID 60 (E): N 123.427 123.427 120.546 2.881 RESID 60 (E): HA 4.213 4.213 4.309 -0.096 RESID 60 (E): C 178.076 178.076 177.168 0.908 RESID 60 (E): CA 56.537 56.537 57.843 -1.306 RESID 60 (E): CB 30.744 30.744 30.705 0.039 RESID 60 (E): H 8.357 8.357 7.611 0.746 RESID 61 (G): N 110.054 110.054 107.439 2.615 RESID 61 (G): C 175.055 175.055 174.326 0.729 RESID 61 (G): CA 46.225 46.225 44.828 1.397 RESID 61 (G): H 8.602 8.602 8.434 0.168 RESID 62 (G): N 108.000 108.000 107.140 0.860 RESID 62 (G): C 174.824 174.824 174.689 0.135 RESID 62 (G): CA 45.087 45.087 45.081 0.006 RESID 62 (G): H 7.848 7.848 7.635 0.213 RESID 63 (S): N 114.523 114.523 114.416 0.107 RESID 63 (S): HA 4.418 4.418 4.213 0.205 RESID 63 (S): C 176.780 176.780 176.394 0.386 RESID 63 (S): CA 58.663 58.663 57.382 1.281 RESID 63 (S): CB 64.310 64.310 64.475 -0.165 RESID 63 (S): H 7.806 7.806 7.623 0.183 RESID 64 (H): HA 4.446 4.446 4.359 0.087 RESID 64 (H): C 175.604 175.604 177.317 -1.713 RESID 64 (H): CA 58.333 58.333 58.706 -0.374 RESID 64 (H): CB 28.833 28.833 29.494 -0.661 RESID 65 (N): N 114.784 114.784 117.333 -2.549 RESID 65 (N): HA 4.789 4.789 4.674 0.115 RESID 65 (N): C 175.329 175.329 176.053 -0.724 RESID 65 (N): CA 53.019 53.019 52.876 0.143 RESID 65 (N): CB 38.141 38.141 38.521 -0.380 RESID 65 (N): H 8.389 8.389 8.495 -0.106 RESID 66 (Y): N 120.287 120.287 122.579 -2.292 RESID 66 (Y): HA 3.748 3.748 4.146 -0.398 RESID 66 (Y): C 176.527 176.527 177.237 -0.710 RESID 66 (Y): CA 62.672 62.672 62.168 0.504 RESID 66 (Y): CB 38.904 38.904 38.350 0.554 RESID 66 (Y): H 7.662 7.662 8.255 -0.593 RESID 67 (G): N 103.685 103.685 104.243 -0.558 RESID 67 (G): C 177.252 177.252 176.238 1.014 RESID 67 (G): CA 47.363 47.363 46.944 0.419 RESID 67 (G): H 8.668 8.668 8.958 -0.290 RESID 68 (E): N 121.489 121.489 122.362 -0.873 RESID 68 (E): HA 4.047 4.047 4.160 -0.113 RESID 68 (E): C 179.516 179.516 178.571 0.945 RESID 68 (E): CA 59.342 59.342 58.867 0.475 RESID 68 (E): CB 29.630 29.630 29.701 -0.071 RESID 68 (E): H 7.883 7.883 7.529 0.354 RESID 69 (V): N 119.841 119.841 120.705 -0.864 RESID 69 (V): HA 3.759 3.759 3.619 0.140 RESID 69 (V): C 179.768 179.768 177.459 2.309 RESID 69 (V): CA 65.695 65.695 66.254 -0.559 RESID 69 (V): CB 31.470 31.470 31.859 -0.389 RESID 69 (V): H 7.784 7.784 8.231 -0.447 RESID 70 (K): N 123.640 123.640 120.029 3.611 RESID 70 (K): HA 3.869 3.869 3.872 -0.003 RESID 70 (K): C 178.263 178.263 178.181 0.082 RESID 70 (K): CA 60.013 60.013 58.752 1.262 RESID 70 (K): CB 32.220 32.220 31.322 0.898 RESID 70 (K): H 8.674 8.674 8.277 0.397 RESID 71 (A): N 120.115 120.115 120.928 -0.813 RESID 71 (A): HA 4.108 4.108 4.065 0.043 RESID 71 (A): C 181.044 181.044 179.367 1.677 RESID 71 (A): CA 55.051 55.051 55.046 0.005 RESID 71 (A): CB 17.915 17.915 18.152 -0.237 RESID 71 (A): H 7.993 7.993 7.654 0.340 RESID 72 (A): N 120.161 120.161 121.859 -1.698 RESID 72 (A): HA 4.127 4.127 4.054 0.073 RESID 72 (A): C 181.120 181.120 179.062 2.058 RESID 72 (A): CA 54.873 54.873 54.956 -0.083 RESID 72 (A): CB 17.974 17.974 18.181 -0.207 RESID 72 (A): H 7.849 7.849 8.078 -0.229 RESID 73 (Y): N 120.300 120.300 120.173 0.127 RESID 73 (Y): HA 4.152 4.152 4.068 0.084 RESID 73 (Y): C 176.011 176.011 177.794 -1.783 RESID 73 (Y): CA 61.419 61.419 61.600 -0.181 RESID 73 (Y): CB 37.911 37.911 38.354 -0.443 RESID 73 (Y): H 7.766 7.766 8.466 -0.700 RESID 74 (E): N 118.837 118.837 118.798 0.039 RESID 74 (E): HA 3.505 3.505 3.702 -0.197 RESID 74 (E): C 179.329 179.329 178.583 0.746 RESID 74 (E): CA 59.521 59.521 59.633 -0.112 RESID 74 (E): CB 28.934 28.934 29.746 -0.812 RESID 74 (E): H 8.403 8.403 8.466 -0.063 RESID 75 (A): N 119.568 119.568 122.033 -2.465 RESID 75 (A): HA 4.102 4.102 4.006 0.096 RESID 75 (A): C 180.230 180.230 179.436 0.794 RESID 75 (A): CA 55.079 55.079 55.388 -0.309 RESID 75 (A): CB 17.973 17.973 18.317 -0.344 RESID 75 (A): H 8.164 8.164 8.277 -0.113 RESID 76 (A): N 120.251 120.251 121.548 -1.297 RESID 76 (A): HA 4.019 4.019 4.029 -0.010 RESID 76 (A): C 180.922 180.922 179.316 1.606 RESID 76 (A): CA 55.079 55.079 54.943 0.136 RESID 76 (A): CB 17.210 17.210 18.178 -0.968 RESID 76 (A): H 7.789 7.789 8.207 -0.418 RESID 77 (F): N 119.554 119.554 119.211 0.343 RESID 77 (F): HA 3.708 3.708 3.937 -0.229 RESID 77 (F): C 176.659 176.659 177.449 -0.790 RESID 77 (F): CA 62.432 62.432 62.288 0.144 RESID 77 (F): CB 38.440 38.440 39.016 -0.576 RESID 77 (F): H 8.973 8.973 8.061 0.912 RESID 78 (N): N 117.251 117.251 117.560 -0.309 RESID 78 (N): HA 4.269 4.269 4.513 -0.244 RESID 78 (N): C 177.890 177.890 177.838 0.052 RESID 78 (N): CA 56.710 56.710 56.444 0.266 RESID 78 (N): CB 38.200 38.200 37.909 0.291 RESID 78 (N): H 8.570 8.570 8.381 0.189 RESID 79 (N): N 116.886 116.886 120.021 -3.135 RESID 79 (N): HA 4.403 4.403 4.418 -0.015 RESID 79 (N): C 177.944 177.944 177.620 0.324 RESID 79 (N): CA 56.388 56.388 56.260 0.128 RESID 79 (N): CB 38.474 38.474 37.926 0.548 RESID 79 (N): H 8.024 8.024 8.696 -0.672 RESID 80 (A): N 122.968 122.968 122.919 0.049 RESID 80 (A): HA 4.150 4.150 4.081 0.069 RESID 80 (A): C 179.021 179.021 178.921 0.100 RESID 80 (A): CA 55.167 55.167 54.945 0.222 RESID 80 (A): CB 19.622 19.622 18.518 1.104 RESID 80 (A): H 7.822 7.822 8.390 -0.568 RESID 81 (F): N 118.985 118.985 120.003 -1.018 RESID 81 (F): HA 3.524 3.524 3.892 -0.368 RESID 81 (F): C 176.967 176.967 177.161 -0.194 RESID 81 (F): CA 61.517 61.517 59.149 2.368 RESID 81 (F): CB 39.290 39.290 38.348 0.942 RESID 81 (F): H 9.153 9.153 8.188 0.965 RESID 82 (N): N 115.838 115.838 117.390 -1.552 RESID 82 (N): HA 4.117 4.117 4.001 0.116 RESID 82 (N): C 177.549 177.549 177.364 0.185 RESID 82 (N): CA 56.567 56.567 56.749 -0.182 RESID 82 (N): CB 38.339 38.339 38.466 -0.127 RESID 82 (N): H 8.107 8.107 8.366 -0.259 RESID 83 (A): N 121.943 121.943 123.301 -1.358 RESID 83 (A): HA 4.124 4.124 3.881 0.243 RESID 83 (A): C 181.340 181.340 179.112 2.228 RESID 83 (A): CA 55.554 55.554 55.378 0.176 RESID 83 (A): CB 18.162 18.162 18.504 -0.342 RESID 83 (A): H 7.657 7.657 7.856 -0.199 RESID 84 (V): N 120.288 120.288 119.912 0.376 RESID 84 (V): HA 3.581 3.581 3.588 -0.007 RESID 84 (V): C 178.747 178.747 177.652 1.095 RESID 84 (V): CA 66.871 66.871 67.814 -0.943 RESID 84 (V): CB 31.289 31.289 31.242 0.047 RESID 84 (V): H 8.543 8.543 8.125 0.418 RESID 85 (R): N 120.392 120.392 119.251 1.141 RESID 85 (R): HA 3.524 3.524 3.790 -0.266 RESID 85 (R): C 178.340 178.340 178.374 -0.034 RESID 85 (R): CA 60.834 60.834 59.973 0.861 RESID 85 (R): CB 29.877 29.877 29.731 0.146 RESID 85 (R): H 8.720 8.720 8.574 0.146 RESID 86 (N): N 115.109 115.109 117.913 -2.804 RESID 86 (N): HA 4.349 4.349 4.379 -0.030 RESID 86 (N): C 177.923 177.923 177.372 0.551 RESID 86 (N): CA 56.539 56.539 56.588 -0.049 RESID 86 (N): CB 38.013 38.013 38.508 -0.495 RESID 86 (N): H 7.892 7.892 8.327 -0.435 RESID 87 (K): N 120.739 120.739 121.286 -0.547 RESID 87 (K): HA 4.061 4.061 3.964 0.097 RESID 87 (K): C 179.724 179.724 178.983 0.741 RESID 87 (K): CA 59.869 59.869 59.708 0.161 RESID 87 (K): CB 31.714 31.714 32.480 -0.766 RESID 87 (K): H 7.687 7.687 8.289 -0.602 RESID 88 (Y): N 120.461 120.461 119.486 0.975 RESID 88 (Y): HA 3.998 3.998 4.010 -0.012 RESID 88 (Y): C 178.911 178.911 178.235 0.676 RESID 88 (Y): CA 62.794 62.794 61.269 1.525 RESID 88 (Y): CB 38.270 38.270 38.007 0.263 RESID 88 (Y): H 8.418 8.418 8.713 -0.295 RESID 89 (V): N 120.906 120.906 117.675 3.231 RESID 89 (V): HA 3.460 3.460 3.560 -0.100 RESID 89 (V): C 178.153 178.153 178.279 -0.126 RESID 89 (V): CA 67.787 67.787 66.447 1.340 RESID 89 (V): CB 31.781 31.781 30.732 1.049 RESID 89 (V): H 8.651 8.651 8.168 0.483 RESID 90 (Q): N 117.370 117.370 119.046 -1.676 RESID 90 (Q): HA 3.946 3.946 3.965 -0.019 RESID 90 (Q): C 179.230 179.230 178.891 0.339 RESID 90 (Q): CA 59.095 59.095 59.127 -0.031 RESID 90 (Q): CB 28.013 28.013 28.044 -0.031 RESID 90 (Q): H 7.920 7.920 8.703 -0.783 RESID 91 (R): N 119.216 119.216 119.089 0.127 RESID 91 (R): HA 3.935 3.935 3.950 -0.015 RESID 91 (R): C 178.845 178.845 178.759 0.086 RESID 91 (R): CA 59.041 59.041 59.654 -0.613 RESID 91 (R): CB 30.174 30.174 30.094 0.080 RESID 91 (R): H 7.842 7.842 8.471 -0.629 RESID 92 (F): N 120.877 120.877 120.763 0.114 RESID 92 (F): HA 3.672 3.672 4.077 -0.405 RESID 92 (F): C 177.890 177.890 176.968 0.922 RESID 92 (F): CA 61.095 61.095 60.614 0.481 RESID 92 (F): CB 38.939 38.939 38.754 0.185 RESID 92 (F): H 8.154 8.154 8.226 -0.072 RESID 93 (Q): N 116.618 116.618 117.660 -1.042 RESID 93 (Q): HA 3.816 3.816 3.647 0.169 RESID 93 (Q): C 177.769 177.769 177.163 0.606 RESID 93 (Q): CA 57.915 57.915 57.824 0.091 RESID 93 (Q): CB 28.344 28.344 28.226 0.118 RESID 93 (Q): H 8.371 8.371 8.345 0.026 RESID 94 (A): N 119.167 119.167 122.190 -3.023 RESID 94 (A): HA 4.081 4.081 4.016 0.065 RESID 94 (A): C 179.065 179.065 179.759 -0.694 RESID 94 (A): CA 53.947 53.947 54.464 -0.517 RESID 94 (A): CB 18.723 18.723 18.840 -0.117 RESID 94 (A): H 7.665 7.665 8.292 -0.627 RESID 95 (T): N 109.028 109.028 115.458 -6.430 RESID 95 (T): HA 4.022 4.022 3.959 0.063 RESID 95 (T): C 175.022 175.022 176.199 -1.177 RESID 95 (T): CA 63.130 63.130 65.243 -2.113 RESID 95 (T): CB 69.716 69.716 68.829 0.887 RESID 95 (T): H 7.414 7.414 7.610 -0.196 RESID 96 (Y): N 120.700 120.700 118.521 2.179 RESID 96 (Y): HA 4.173 4.173 4.517 -0.344 RESID 96 (Y): C 175.758 175.758 176.339 -0.581 RESID 96 (Y): CA 58.662 58.662 58.734 -0.073 RESID 96 (Y): CB 38.425 38.425 37.371 1.054 RESID 96 (Y): H 7.593 7.593 7.469 0.124 RESID 97 (N): N 118.895 118.895 119.531 -0.636 RESID 97 (N): HA 4.495 4.495 4.510 -0.015 RESID 97 (N): C 174.879 174.879 176.401 -1.522 RESID 97 (N): CA 53.038 53.038 55.446 -2.408 RESID 97 (N): CB 38.883 38.883 38.367 0.516 RESID 97 (N): H 7.880 7.880 7.716 0.164 RESID 98 (N): N 118.142 118.142 118.728 -0.586 RESID 98 (N): HA 4.517 4.517 4.667 -0.150 RESID 98 (N): C 175.242 175.242 176.211 -0.969 RESID 98 (N): CA 53.241 53.241 55.169 -1.928 RESID 98 (N): CB 38.891 38.891 38.553 0.338 RESID 98 (N): H 8.049 8.049 8.013 0.036 RESID 99 (A): N 123.158 123.158 119.203 3.955 RESID 99 (A): HA 4.221 4.221 4.273 -0.052 RESID 99 (A): C 178.318 178.318 178.192 0.126 RESID 99 (A): CA 53.033 53.033 53.665 -0.632 RESID 99 (A): CB 19.190 19.190 19.355 -0.165 RESID 99 (A): H 8.074 8.074 7.777 0.297 RESID 100 (T): N 111.603 111.603 111.222 0.381 RESID 100 (T): HA 4.185 4.185 4.400 -0.215 RESID 100 (T): C 175.165 175.165 173.541 1.624 RESID 100 (T): CA 62.241 62.241 62.594 -0.353 RESID 100 (T): CB 69.704 69.704 70.209 -0.505 RESID 100 (T): H 7.962 7.962 8.079 -0.117 RESID 101 (E): N 121.750 121.750 119.208 2.542 RESID 101 (E): HA 4.189 4.189 4.705 -0.516 RESID 101 (E): C 176.802 176.802 174.396 2.406 RESID 101 (E): CA 56.896 56.896 55.660 1.236 RESID 101 (E): CB 30.091 30.091 32.266 -2.175 RESID 101 (E): H 8.222 8.222 8.150 0.072 RESID 102 (Q): N 119.603 119.603 120.194 -0.591 RESID 102 (Q): HA 4.151 4.151 4.225 -0.074 RESID 102 (Q): C 176.318 176.318 174.826 1.492 RESID 102 (Q): CA 56.038 56.038 56.569 -0.531 RESID 102 (Q): CB 29.479 29.479 30.485 -1.006 RESID 102 (Q): H 8.223 8.223 8.446 -0.223 RESID 103 (E): N 120.937 120.937 119.778 1.159 RESID 103 (E): HA 4.139 4.139 4.091 0.048 RESID 103 (E): C 177.252 177.252 175.403 1.849 RESID 103 (E): CA 57.052 57.052 56.322 0.730 RESID 103 (E): CB 30.312 30.312 28.732 1.580 RESID 103 (E): H 8.300 8.300 8.572 -0.272 RESID 104 (G): N 108.984 108.984 106.837 2.147 RESID 104 (G): C 174.319 174.319 174.168 0.151 RESID 104 (G): CA 45.491 45.491 45.360 0.131 RESID 104 (G): H 8.362 8.362 8.520 -0.158 RESID 105 (K): N 119.978 119.978 118.257 1.721 RESID 105 (K): HA 4.265 4.265 4.144 0.121 RESID 105 (K): C 176.714 176.714 176.207 0.507 RESID 105 (K): CA 56.271 56.271 53.840 2.431 RESID 105 (K): CB 33.275 33.275 32.090 1.185 RESID 105 (K): H 7.994 7.994 7.720 0.274 RESID 106 (T): N 114.432 114.432 112.356 2.076 RESID 106 (T): HA 4.205 4.205 3.944 0.261 RESID 106 (T): C 174.055 174.055 174.095 -0.040 RESID 106 (T): CA 61.841 61.841 63.774 -1.933 RESID 106 (T): CB 69.768 69.768 68.852 0.916 RESID 106 (T): H 8.030 8.030 7.755 0.275 RESID 107 (Y): N 122.272 122.272 115.344 6.928 RESID 107 (Y): HA 4.506 4.506 4.983 -0.477 RESID 107 (Y): C 175.340 175.340 174.516 0.824 RESID 107 (Y): CA 57.651 57.651 55.117 2.534 RESID 107 (Y): CB 39.115 39.115 37.100 2.015 RESID 107 (Y): H 8.157 8.157 7.041 1.116 RESID 108 (I): N 123.219 123.219 120.820 2.399 RESID 108 (I): HA 3.988 3.988 4.616 -0.628 RESID 108 (I): C 175.857 175.857 174.402 1.455 RESID 108 (I): CA 60.583 60.583 60.113 0.470 RESID 108 (I): CB 39.016 39.016 41.263 -2.247 RESID 108 (I): H 8.039 8.039 7.381 0.658 RESID 109 (Q): N 124.364 124.364 120.580 3.784 RESID 109 (Q): HA 4.105 4.105 4.623 -0.518 RESID 109 (Q): C 176.494 176.494 174.379 2.115 RESID 109 (Q): CA 56.295 56.295 54.686 1.609 RESID 109 (Q): CB 29.114 29.114 30.987 -1.873 RESID 109 (Q): H 8.351 8.351 8.193 0.158 RESID 110 (G): N 110.412 110.412 108.212 2.200 RESID 110 (G): C 173.945 173.945 173.575 0.370 RESID 110 (G): CA 45.280 45.280 45.269 0.011 RESID 110 (G): H 8.393 8.393 8.614 -0.221 RESID 111 (E): N 119.844 119.844 120.223 -0.379 RESID 111 (E): HA 4.364 4.364 4.678 -0.314 RESID 111 (E): C 176.835 176.835 174.832 2.003 RESID 111 (E): CA 56.102 56.102 55.702 0.400 RESID 111 (E): CB 31.042 31.042 33.007 -1.965 RESID 111 (E): H 8.048 8.048 8.319 -0.271 RESID 112 (T): N 115.918 115.918 112.612 3.306 RESID 112 (T): HA 4.542 4.542 4.858 -0.316 RESID 112 (T): C 173.604 173.604 173.378 0.226 RESID 112 (T): CA 59.839 59.839 59.291 0.548 RESID 112 (T): CB 68.958 68.958 70.050 -1.092 RESID 112 (T): H 8.316 8.316 8.164 0.152 RESID 113 (P): HA 4.245 4.245 4.333 -0.088 RESID 113 (P): C 178.355 178.355 178.605 -0.250 RESID 113 (P): CA 64.445 64.445 65.352 -0.907 RESID 113 (P): CB 31.900 31.900 31.933 -0.033 RESID 114 (E): N 117.729 117.729 116.577 1.152 RESID 114 (E): HA 4.044 4.044 4.035 0.009 RESID 114 (E): C 178.505 178.505 179.147 -0.642 RESID 114 (E): CA 58.862 58.862 59.165 -0.303 RESID 114 (E): CB 29.464 29.464 28.274 1.190 RESID 114 (E): H 8.486 8.486 8.934 -0.448 RESID 115 (Q): N 120.000 120.000 120.235 -0.235 RESID 115 (Q): HA 4.073 4.073 3.993 0.080 RESID 115 (Q): C 177.747 177.747 178.158 -0.411 RESID 115 (Q): CA 57.373 57.373 59.020 -1.647 RESID 115 (Q): CB 28.959 28.959 28.685 0.274 RESID 115 (Q): H 7.950 7.950 7.552 0.398 RESID 116 (A): N 123.137 123.137 120.875 2.262 RESID 116 (A): HA 4.054 4.054 3.952 0.102 RESID 116 (A): C 179.219 179.219 179.394 -0.175 RESID 116 (A): CA 54.150 54.150 55.236 -1.086 RESID 116 (A): CB 18.688 18.688 18.271 0.417 RESID 116 (A): H 8.308 8.308 7.523 0.785 RESID 117 (N): N 115.870 115.870 117.309 -1.439 RESID 117 (N): HA 4.493 4.493 4.430 0.063 RESID 117 (N): C 176.252 176.252 177.849 -1.597 RESID 117 (N): CA 54.662 54.662 56.267 -1.605 RESID 117 (N): CB 38.772 38.772 38.574 0.198 RESID 117 (N): H 8.216 8.216 8.223 -0.007 RESID 118 (A): N 121.741 121.741 121.639 0.102 RESID 118 (A): HA 4.086 4.086 4.163 -0.077 RESID 118 (A): C 179.153 179.153 179.771 -0.618 RESID 118 (A): CA 54.154 54.154 54.127 0.027 RESID 118 (A): CB 18.741 18.741 18.538 0.203 RESID 118 (A): H 7.852 7.852 8.118 -0.266 RESID 119 (R): N 117.528 117.528 117.829 -0.301 RESID 119 (R): HA 4.014 4.014 4.131 -0.117 RESID 119 (R): C 177.593 177.593 177.405 0.188 RESID 119 (R): CA 58.086 58.086 57.668 0.418 RESID 119 (R): CB 30.387 30.387 29.845 0.542 RESID 119 (R): H 7.897 7.897 8.006 -0.109 RESID 120 (Y): N 119.079 119.079 119.567 -0.488 RESID 120 (Y): HA 4.347 4.347 4.285 0.062 RESID 120 (Y): C 176.549 176.549 176.503 0.046 RESID 120 (Y): CA 59.157 59.157 60.166 -1.009 RESID 120 (Y): CB 38.425 38.425 39.089 -0.664 RESID 120 (Y): H 7.861 7.861 7.741 0.120 RESID 121 (L): N 120.192 120.192 119.084 1.108 RESID 121 (L): HA 4.036 4.036 4.260 -0.224 RESID 121 (L): C 178.076 178.076 176.218 1.858 RESID 121 (L): CA 55.859 55.859 55.319 0.540 RESID 121 (L): CB 42.330 42.330 40.093 2.237 RESID 121 (L): H 7.906 7.906 7.478 0.428 RESID 122 (K): N 119.592 119.592 120.558 -0.966 RESID 122 (K): HA 4.107 4.107 4.396 -0.289 RESID 122 (K): C 177.076 177.076 175.467 1.609 RESID 122 (K): CA 57.162 57.162 56.020 1.142 RESID 122 (K): CB 32.829 32.829 33.126 -0.297 RESID 122 (K): H 7.837 7.837 7.934 -0.097 RESID 123 (R): N 120.579 120.579 120.834 -0.255 RESID 123 (R): HA 4.205 4.205 4.526 -0.321 RESID 123 (R): C 177.000 177.000 175.469 1.531 RESID 123 (R): CA 56.805 56.805 56.094 0.711 RESID 123 (R): CB 30.714 30.714 30.168 0.546 RESID 123 (R): H 7.963 7.963 8.018 -0.055 RESID 124 (V): N 119.201 119.201 123.610 -4.409 RESID 124 (V): HA 3.972 3.972 4.200 -0.228 RESID 124 (V): C 177.109 177.109 176.133 0.976 RESID 124 (V): CA 62.807 62.807 61.560 1.246 RESID 124 (V): CB 32.573 32.573 32.690 -0.117 RESID 124 (V): H 8.021 8.021 8.410 -0.389 RESID 125 (G): N 110.920 110.920 110.660 0.260 RESID 125 (G): C 174.121 174.121 173.929 0.192 RESID 125 (G): CA 45.477 45.477 46.044 -0.567 RESID 125 (G): H 8.232 8.232 8.262 -0.030 RESID 126 (A): N 122.742 122.742 124.159 -1.417 RESID 126 (A): HA 4.200 4.200 4.595 -0.395 RESID 126 (A): C 177.835 177.835 176.127 1.708 RESID 126 (A): CA 52.604 52.604 52.174 0.430 RESID 126 (A): CB 19.365 19.365 20.135 -0.770 RESID 126 (A): H 7.975 7.975 8.429 -0.454 RESID 127 (A): N 121.841 121.841 121.590 0.251 RESID 127 (A): HA 4.167 4.167 4.475 -0.308 RESID 127 (A): C 177.747 177.747 175.275 2.472 RESID 127 (A): CA 52.630 52.630 52.263 0.367 RESID 127 (A): CB 19.223 19.223 19.795 -0.572 RESID 127 (A): H 8.167 8.167 7.976 0.191 RESID 128 (N): N 116.418 116.418 117.412 -0.994 RESID 128 (N): HA 4.583 4.583 4.763 -0.180 RESID 128 (N): C 175.131 175.131 174.860 0.271 RESID 128 (N): CA 53.322 53.322 53.027 0.295 RESID 128 (N): CB 38.847 38.847 39.281 -0.434 RESID 128 (N): H 8.215 8.215 8.651 -0.436 RESID 129 (N): N 118.026 118.026 117.677 0.349 RESID 129 (N): HA 4.567 4.567 4.510 0.057 RESID 129 (N): C 175.155 175.155 174.743 0.412 RESID 129 (N): CA 53.480 53.480 53.560 -0.080 RESID 129 (N): CB 38.787 38.787 37.608 1.179 RESID 129 (N): H 8.224 8.224 8.420 -0.196 RESID 130 (Q): N 119.026 119.026 118.831 0.195 RESID 130 (Q): HA 4.185 4.185 4.406 -0.221 RESID 130 (Q): C 175.568 175.568 175.481 0.087 RESID 130 (Q): CA 56.182 56.182 56.063 0.119 RESID 130 (Q): CB 29.460 29.460 29.151 0.309 RESID 130 (Q): H 8.218 8.218 8.321 -0.103 RESID 131 (N): N 119.416 119.416 119.106 0.310 RESID 131 (N): HA 4.878 4.878 5.044 -0.166 RESID 131 (N): C 173.421 173.421 173.162 0.259 RESID 131 (N): CA 51.273 51.273 51.961 -0.688 RESID 131 (N): CB 38.907 38.907 39.017 -0.110 RESID 131 (N): H 8.350 8.350 8.359 -0.009 RESID 132 (P): HA 4.307 4.307 4.560 -0.253 RESID 132 (P): C 176.890 176.890 175.975 0.915 RESID 132 (P): CA 63.235 63.235 63.054 0.181 RESID 132 (P): CB 32.138 32.138 32.448 -0.310 RESID 133 (A): N 122.558 122.558 124.836 -2.278 RESID 133 (A): HA 4.202 4.202 4.324 -0.122 RESID 133 (A): C 177.747 177.747 175.903 1.844 RESID 133 (A): CA 52.465 52.465 52.642 -0.177 RESID 133 (A): CB 19.155 19.155 20.116 -0.961 RESID 133 (A): H 8.187 8.187 7.990 0.197 RESID 134 (A): N 122.193 122.193 124.549 -2.356 RESID 134 (A): HA 4.163 4.163 4.433 -0.270 RESID 134 (A): C 177.953 177.953 176.150 1.803 RESID 134 (A): CA 52.725 52.725 52.315 0.410 RESID 134 (A): CB 19.312 19.312 20.019 -0.707 RESID 134 (A): H 8.038 8.038 8.298 -0.260 RESID 135 (E): N 118.884 118.884 118.282 0.602 RESID 135 (E): HA 4.136 4.136 4.412 -0.276 RESID 135 (E): C 176.274 176.274 175.582 0.692 RESID 135 (E): CA 56.686 56.686 56.252 0.434 RESID 135 (E): CB 30.476 30.476 29.432 1.044 RESID 135 (E): H 8.231 8.231 8.491 -0.260 RESID 136 (D): N 120.916 120.916 121.430 -0.514 RESID 136 (D): HA 4.480 4.480 4.627 -0.147 RESID 136 (D): C 176.615 176.615 176.446 0.169 RESID 136 (D): CA 54.701 54.701 53.152 1.549 RESID 136 (D): CB 41.317 41.317 41.651 -0.334 RESID 136 (D): H 8.258 8.258 7.874 0.384 RESID 137 (K): N 121.719 121.719 119.394 2.325 RESID 137 (K): HA 4.210 4.210 4.272 -0.062 RESID 137 (K): C 177.483 177.483 176.402 1.081 RESID 137 (K): CA 56.745 56.745 56.190 0.555 RESID 137 (K): CB 32.522 32.522 31.807 0.715 RESID 137 (K): H 8.284 8.284 8.592 -0.308 RESID 138 (G): N 108.480 108.480 109.401 -0.921 RESID 138 (G): C 174.154 174.154 174.498 -0.344 RESID 138 (G): CA 45.663 45.663 45.242 0.421 RESID 138 (G): H 8.377 8.377 8.192 0.185 RESID 139 (A): N 122.732 122.732 122.554 0.178 RESID 139 (A): HA 4.300 4.300 4.029 0.271 RESID 139 (A): C 178.164 178.164 177.327 0.837 RESID 139 (A): CA 52.793 52.793 52.199 0.594 RESID 139 (A): CB 19.354 19.354 17.623 1.730 RESID 139 (A): H 8.006 8.006 8.173 -0.167 RESID 140 (T): N 112.414 112.414 116.117 -3.703 RESID 140 (T): HA 4.285 4.285 4.102 0.183 RESID 140 (T): C 174.670 174.670 174.793 -0.123 RESID 140 (T): CA 61.672 61.672 62.429 -0.757 RESID 140 (T): CB 69.764 69.764 67.794 1.970 RESID 140 (T): H 8.091 8.091 8.347 -0.256 RESID 141 (T): N 118.127 118.127 121.291 -3.164 RESID 141 (T): HA 4.538 4.538 4.147 0.391 RESID 141 (T): C 172.989 172.989 173.556 -0.567 RESID 141 (T): CA 59.935 59.935 62.158 -2.223 RESID 141 (T): CB 69.680 69.680 67.895 1.785 RESID 141 (T): H 8.135 8.135 8.084 0.051 RESID 142 (P): HA 4.305 4.305 4.269 0.036 RESID 142 (P): C 177.098 177.098 177.213 -0.115 RESID 142 (P): CA 63.549 63.549 63.782 -0.233 RESID 142 (P): CB 32.102 32.102 32.085 0.017 RESID 143 (A): N 123.195 123.195 121.335 1.860 RESID 143 (A): HA 4.205 4.205 4.026 0.179 RESID 143 (A): C 178.307 178.307 177.096 1.211 RESID 143 (A): CA 52.886 52.886 52.132 0.754 RESID 143 (A): CB 19.282 19.282 17.796 1.486 RESID 143 (A): H 8.327 8.327 8.181 0.146 RESID 144 (S): N 114.303 114.303 114.630 -0.327 RESID 144 (S): HA 4.324 4.324 4.416 -0.092 RESID 144 (S): C 175.231 175.231 175.953 -0.722 RESID 144 (S): CA 58.478 58.478 57.936 0.542 RESID 144 (S): CB 63.893 63.893 64.156 -0.263 RESID 144 (S): H 8.192 8.192 8.035 0.157 RESID 145 (K): N 122.586 122.586 121.178 1.408 RESID 145 (K): HA 4.175 4.175 4.302 -0.127 RESID 145 (K): C 177.331 177.331 175.743 1.588 RESID 145 (K): CA 57.218 57.218 56.056 1.162 RESID 145 (K): CB 32.760 32.760 32.821 -0.061 RESID 145 (K): H 8.343 8.343 8.434 -0.091 RESID 146 (E): N 120.369 120.369 119.517 0.852 RESID 146 (E): HA 4.140 4.140 4.221 -0.081 RESID 146 (E): C 177.356 177.356 175.621 1.735 RESID 146 (E): CA 56.956 56.956 56.676 0.280 RESID 146 (E): CB 29.880 29.880 29.182 0.698 RESID 146 (E): H 8.267 8.267 7.991 0.276 RESID 147 (E): N 120.931 120.931 121.876 -0.945 RESID 147 (E): HA 4.119 4.119 4.311 -0.192 RESID 147 (E): C 177.176 177.176 177.285 -0.109 RESID 147 (E): CA 57.401 57.401 56.662 0.739 RESID 147 (E): CB 30.145 30.145 29.766 0.379 RESID 147 (E): H 8.237 8.237 8.563 -0.326 RESID 148 (A): N 123.637 123.637 122.573 1.064 RESID 148 (A): HA 4.163 4.163 4.352 -0.189 RESID 148 (A): C 178.562 178.562 177.283 1.279 RESID 148 (A): CA 53.382 53.382 52.504 0.878 RESID 148 (A): CB 18.897 18.897 17.895 1.002 RESID 148 (A): H 8.167 8.167 8.379 -0.212 RESID 149 (K): N 118.968 118.968 118.691 0.277 RESID 149 (K): HA 4.147 4.147 4.370 -0.223 RESID 149 (K): C 177.645 177.645 174.598 3.047 RESID 149 (K): CA 57.162 57.162 55.655 1.507 RESID 149 (K): CB 32.812 32.812 34.343 -1.531 RESID 149 (K): H 8.048 8.048 7.520 0.528 RESID 150 (K): N 121.244 121.244 119.476 1.768 RESID 150 (K): HA 4.147 4.147 4.191 -0.044 RESID 150 (K): C 177.582 177.582 174.763 2.819 RESID 150 (K): CA 57.401 57.401 57.163 0.238 RESID 150 (K): CB 32.994 32.994 31.747 1.247 RESID 150 (K): H 8.131 8.131 8.332 -0.201 RESID 151 (S): N 115.843 115.843 116.110 -0.267 RESID 151 (S): HA 4.311 4.311 4.416 -0.105 RESID 151 (S): C 175.417 175.417 173.947 1.470 RESID 151 (S): CA 59.247 59.247 58.755 0.492 RESID 151 (S): CB 63.593 63.593 63.655 -0.062 RESID 151 (S): H 8.229 8.229 8.503 -0.274 RESID 152 (E): N 122.338 122.338 120.644 1.694 RESID 152 (E): HA 4.144 4.144 4.137 0.007 RESID 152 (E): C 177.135 177.135 174.719 2.416 RESID 152 (E): CA 57.430 57.430 57.135 0.296 RESID 152 (E): CB 30.208 30.208 29.763 0.445 RESID 152 (E): H 8.312 8.312 8.280 0.032 RESID 153 (A): N 123.058 123.058 121.708 1.350 RESID 153 (A): HA 4.130 4.130 4.407 -0.277 RESID 153 (A): C 178.426 178.426 175.662 2.764 RESID 153 (A): CA 53.321 53.321 51.979 1.342 RESID 153 (A): CB 18.996 18.996 20.343 -1.347 RESID 153 (A): H 8.092 8.092 8.045 0.047 RESID 154 (A): N 121.307 121.307 121.577 -0.270 RESID 154 (A): HA 4.150 4.150 5.342 -1.192 RESID 154 (A): C 178.483 178.483 176.777 1.706 RESID 154 (A): CA 53.174 53.174 51.906 1.268 RESID 154 (A): CB 19.013 19.013 20.801 -1.788 RESID 154 (A): H 8.013 8.013 10.023 -2.010 RESID 155 (A): N 121.517 121.517 122.944 -1.427 RESID 155 (A): HA 4.150 4.150 5.232 -1.082 RESID 155 (A): C 178.670 178.670 176.276 2.394 RESID 155 (A): CA 53.136 53.136 51.469 1.667 RESID 155 (A): CB 19.055 19.055 21.052 -1.997 RESID 155 (A): H 7.986 7.986 8.833 -0.847 RESID 156 (K): N 118.967 118.967 119.835 -0.868 RESID 156 (K): HA 4.123 4.123 4.477 -0.354 RESID 156 (K): C 177.120 177.120 175.082 2.038 RESID 156 (K): CA 57.118 57.118 56.120 0.998 RESID 156 (K): CB 32.901 32.901 34.063 -1.162 RESID 156 (K): H 8.054 8.054 8.195 -0.141 RESID 157 (N): N 117.758 117.758 121.241 -3.483 RESID 157 (N): HA 4.500 4.500 5.168 -0.668 RESID 157 (N): C 175.326 175.326 173.961 1.365 RESID 157 (N): CA 54.458 54.458 54.147 0.311 RESID 157 (N): CB 38.994 38.994 39.610 -0.616 RESID 157 (N): H 8.207 8.207 8.812 -0.605 RESID 158 (A): N 123.238 123.238 121.491 1.747 RESID 158 (A): HA 4.194 4.194 4.619 -0.425 RESID 158 (A): C 178.494 178.494 176.637 1.857 RESID 158 (A): CA 53.028 53.028 51.851 1.177 RESID 158 (A): CB 19.069 19.069 20.136 -1.067 RESID 158 (A): H 8.066 8.066 8.046 0.020 RESID 159 (G): N 106.816 106.816 107.307 -0.491 RESID 159 (G): C 174.529 174.529 173.587 0.942 RESID 159 (G): CA 45.508 45.508 44.822 0.686 RESID 159 (G): H 8.262 8.262 8.246 0.016 RESID 160 (K): N 119.667 119.667 118.435 1.232 RESID 160 (K): HA 4.204 4.204 4.955 -0.751 RESID 160 (K): C 176.769 176.769 175.228 1.541 RESID 160 (K): CA 56.333 56.333 55.703 0.630 RESID 160 (K): CB 33.206 33.206 35.103 -1.897 RESID 160 (K): H 7.972 7.972 8.824 -0.852 RESID 161 (A): N 124.164 124.164 124.118 0.046 RESID 161 (A): HA 4.204 4.204 5.254 -1.050 RESID 161 (A): C 177.692 177.692 175.667 2.025 RESID 161 (A): CA 52.607 52.607 52.086 0.521 RESID 161 (A): CB 19.264 19.264 21.012 -1.748 RESID 161 (A): H 8.220 8.220 8.759 -0.539 RESID 162 (A): N 122.558 122.558 121.303 1.255 RESID 162 (A): HA 4.196 4.196 4.967 -0.771 RESID 162 (A): C 178.479 178.479 178.601 -0.122 RESID 162 (A): CA 52.814 52.814 53.845 -1.031 RESID 162 (A): CB 19.324 19.324 18.484 0.840 RESID 162 (A): H 8.145 8.145 10.684 -2.539 RESID 163 (G): N 107.088 107.088 108.719 -1.631 RESID 163 (G): C 174.176 174.176 174.692 -0.516 RESID 163 (G): CA 45.398 45.398 46.316 -0.917 RESID 163 (G): H 8.221 8.221 9.037 -0.816 RESID 164 (K): N 119.914 119.914 118.958 0.956 RESID 164 (K): HA 4.208 4.208 3.978 0.230 RESID 164 (K): C 176.285 176.285 175.216 1.069 RESID 164 (K): CA 56.210 56.210 55.967 0.243 RESID 164 (K): CB 33.330 33.330 32.076 1.254 RESID 164 (K): H 7.985 7.985 8.557 -0.572 RESID 165 (A): N 124.487 124.487 121.128 3.359 RESID 165 (A): HA 4.207 4.207 4.167 0.040 RESID 165 (A): C 177.450 177.450 176.601 0.849 RESID 165 (A): CA 52.085 52.085 52.464 -0.379 RESID 165 (A): CB 19.379 19.379 18.149 1.230 RESID 165 (A): H 8.195 8.195 8.047 0.148 RESID 166 (L): N 122.587 122.587 121.650 0.937 RESID 166 (L): HA 4.490 4.490 4.685 -0.195 RESID 166 (L): C 175.557 175.557 175.108 0.449 RESID 166 (L): CA 52.863 52.863 53.328 -0.465 RESID 166 (L): CB 41.637 41.637 41.702 -0.065 RESID 166 (L): H 8.171 8.171 8.033 0.138 RESID 167 (P): HA 4.329 4.329 4.751 -0.422 RESID 167 (P): C 177.120 177.120 175.632 1.488 RESID 167 (P): CA 62.975 62.975 62.832 0.143 RESID 167 (P): CB 32.288 32.288 33.307 -1.019 RESID 168 (K): N 121.028 121.028 118.108 2.920 RESID 168 (K): HA 4.232 4.232 4.817 -0.585 RESID 168 (K): C 177.186 177.186 175.760 1.426 RESID 168 (K): CA 56.533 56.533 55.638 0.895 RESID 168 (K): CB 33.177 33.177 35.568 -2.391 RESID 168 (K): H 8.407 8.407 8.735 -0.328 RESID 169 (T): N 114.199 114.199 114.014 0.185 RESID 169 (T): HA 4.302 4.302 4.588 -0.286 RESID 169 (T): C 174.626 174.626 173.896 0.730 RESID 169 (T): CA 61.484 61.484 61.248 0.235 RESID 169 (T): CB 69.446 69.446 69.648 -0.202 RESID 169 (T): H 8.066 8.066 8.084 -0.018 RESID 170 (S): N 117.128 117.128 114.510 2.618 RESID 170 (S): HA 4.670 4.670 4.210 0.460 RESID 170 (S): C 174.275 174.275 174.768 -0.493 RESID 170 (S): CA 58.323 58.323 58.538 -0.215 RESID 170 (S): CB 63.519 63.519 62.721 0.798 RESID 170 (S): H 8.252 8.252 8.556 -0.304 RESID 171 (A): N 125.482 125.482 122.899 2.583 RESID 171 (A): HA 4.238 4.238 4.226 0.012 RESID 171 (A): C 177.683 177.683 177.188 0.495 RESID 171 (A): CA 52.580 52.580 52.319 0.261 RESID 171 (A): CB 19.397 19.397 18.681 0.716 RESID 171 (A): H 8.256 8.256 8.252 0.004 RESID 172 (V): N 118.703 118.703 118.399 0.304 RESID 172 (V): HA 3.906 3.906 4.260 -0.354 RESID 172 (V): C 176.077 176.077 175.864 0.213 RESID 172 (V): CA 62.194 62.194 61.598 0.596 RESID 172 (V): CB 32.858 32.858 33.416 -0.558 RESID 172 (V): H 7.944 7.944 7.383 0.561 RESID 173 (K): N 124.438 124.438 128.938 -4.500 RESID 173 (K): C 176.175 176.175 177.123 -0.948 RESID 173 (K): CA 57.432 57.432 57.712 -0.280 RESID 173 (K): CB 29.838 29.838 32.292 -2.454 RESID 173 (K): H 8.225 8.225 8.671 -0.446 N HA C CA CB H RESID 3 (D): 0.175 ----- 0.324 0.098 0.216 0.346 RESID 4 (E): 1.680 -0.212 1.048 0.661 -0.899 -0.013 RESID 5 (A): -1.652 0.182 0.907 0.090 1.249 -0.159 RESID 6 (T): -3.184 0.044 0.222 -0.970 0.696 -0.483 RESID 7 (D): 2.862 -0.121 -0.911 1.011 -1.002 0.597 RESID 8 (A): 2.625 0.228 0.710 -0.552 1.388 -0.634 RESID 9 (A): 1.870 0.176 1.600 -0.273 0.573 0.179 RESID 10 (R): 3.345 0.097 1.526 0.529 2.820 -0.419 RESID 11 (N): -1.154 0.022 -0.339 0.058 -0.217 -0.116 RESID 12 (N): 0.449 -0.224 1.024 0.575 -0.267 -0.286 RESID 13 (D): 2.642 -0.241 0.119 2.283 -1.141 0.448 RESID 14 (G): -1.933 ----- 0.002 -0.329 ----- -0.247 RESID 15 (A): 1.991 -0.334 2.105 1.198 0.940 -0.416 RESID 16 (Y): 0.496 0.313 0.169 -2.943 2.061 -0.385 RESID 17 (Y): 1.880 -0.401 -0.265 -0.431 -1.986 -0.260 RESID 18 (L): 1.328 -0.027 -0.227 -0.451 0.463 -0.403 RESID 19 (Q): 5.479 0.098 1.020 -0.998 1.046 -0.028 RESID 20 (T): 2.723 -0.235 0.938 -1.100 1.050 -0.072 RESID 21 (Q): 2.052 -0.447 0.965 1.369 0.478 -0.293 RESID 22 (F): -5.331 0.382 1.479 -2.299 1.627 0.127 RESID 23 (T): -5.163 -0.057 1.060 2.033 -1.362 0.429 RESID 24 (N): -0.287 0.077 1.590 1.027 0.972 -0.392 RESID 25 (A): -5.006 -0.446 0.295 1.893 -1.633 -0.043 RESID 26 (D): -3.142 0.050 1.498 -0.751 -0.457 0.173 RESID 27 (K): 2.865 -0.421 1.661 0.181 0.333 -0.662 RESID 28 (V): 0.291 -1.198 -0.160 0.425 -0.877 0.389 RESID 29 (N): -0.952 -0.054 1.505 -0.229 -0.861 -0.433 RESID 30 (E): 0.407 0.201 -0.264 -0.264 0.202 -0.552 RESID 31 (Y): 1.304 0.059 0.748 0.090 0.567 0.001 RESID 32 (L): -0.794 -0.260 1.409 -0.102 -0.260 0.391 RESID 33 (A): 1.792 0.136 1.388 0.013 -0.671 -0.273 RESID 34 (Q): -2.034 -0.062 -0.235 -0.741 -0.609 0.110 RESID 35 (H): -2.916 -0.133 -1.321 -0.344 -1.855 -0.996 RESID 36 (D): 0.322 -0.285 -0.890 1.022 2.947 -0.576 RESID 37 (G): -3.044 ----- 1.506 0.487 ----- 0.122 RESID 38 (E): 0.053 0.002 0.600 0.330 0.068 0.166 RESID 39 (I): 1.353 -0.037 0.705 -0.171 -0.072 -0.426 RESID 40 (R): -2.088 0.273 0.601 1.677 0.575 0.194 RESID 41 (A): -1.861 0.051 1.301 0.218 0.039 -0.297 RESID 42 (E): -1.014 0.011 0.993 0.814 0.346 -0.331 RESID 43 (A): 0.882 -0.282 -1.444 0.656 -0.755 0.505 RESID 44 (A): -4.497 0.055 -0.262 0.168 -0.077 0.045 RESID 45 (A): -2.892 -0.233 0.523 -0.430 -0.091 -0.442 RESID 46 (D): 2.735 -0.204 0.228 0.406 1.329 0.055 RESID 47 (P): ----- -0.090 1.498 0.486 0.306 ----- RESID 48 (A): -0.914 0.114 1.765 0.031 0.028 0.678 RESID 49 (V): 2.370 -0.269 -0.695 0.422 -0.400 0.098 RESID 50 (V): 1.731 -0.212 2.691 0.774 2.041 0.232 RESID 51 (A): -2.249 0.201 1.376 -0.049 0.116 -0.170 RESID 52 (A): 0.577 0.181 1.377 -0.275 0.081 -0.586 RESID 53 (K): 3.203 -0.174 -0.851 -1.096 -0.419 0.990 RESID 54 (A): -0.244 0.027 1.611 0.533 -0.835 -0.008 RESID 55 (A): -1.736 -0.138 0.700 0.836 -1.160 -0.499 RESID 56 (L): -0.518 0.075 0.259 -0.702 0.771 -0.838 RESID 57 (D): 0.719 -0.131 -0.043 -0.121 -0.360 0.617 RESID 58 (A): -2.118 -0.140 -0.791 -1.046 -1.216 -0.402 RESID 59 (V): -1.761 0.109 -0.393 -0.310 1.657 -0.299 RESID 60 (E): 2.881 -0.096 0.908 -1.306 0.039 0.746 RESID 61 (G): 2.615 ----- 0.729 1.397 ----- 0.168 RESID 62 (G): 0.860 ----- 0.135 0.006 ----- 0.213 RESID 63 (S): 0.107 0.205 0.386 1.281 -0.165 0.183 RESID 64 (H): ----- 0.087 -1.713 -0.374 -0.661 ----- RESID 65 (N): -2.549 0.115 -0.724 0.143 -0.380 -0.106 RESID 66 (Y): -2.292 -0.398 -0.710 0.504 0.554 -0.593 RESID 67 (G): -0.558 ----- 1.014 0.419 ----- -0.290 RESID 68 (E): -0.873 -0.113 0.945 0.475 -0.071 0.354 RESID 69 (V): -0.864 0.140 2.309 -0.559 -0.389 -0.447 RESID 70 (K): 3.611 -0.003 0.082 1.262 0.898 0.397 RESID 71 (A): -0.813 0.043 1.677 0.005 -0.237 0.340 RESID 72 (A): -1.698 0.073 2.058 -0.083 -0.207 -0.229 RESID 73 (Y): 0.127 0.084 -1.783 -0.181 -0.443 -0.700 RESID 74 (E): 0.039 -0.197 0.746 -0.112 -0.812 -0.063 RESID 75 (A): -2.465 0.096 0.794 -0.309 -0.344 -0.113 RESID 76 (A): -1.297 -0.010 1.606 0.136 -0.968 -0.418 RESID 77 (F): 0.343 -0.229 -0.790 0.144 -0.576 0.912 RESID 78 (N): -0.309 -0.244 0.052 0.266 0.291 0.189 RESID 79 (N): -3.135 -0.015 0.324 0.128 0.548 -0.672 RESID 80 (A): 0.049 0.069 0.100 0.222 1.104 -0.568 RESID 81 (F): -1.018 -0.368 -0.194 2.368 0.942 0.965 RESID 82 (N): -1.552 0.116 0.185 -0.182 -0.127 -0.259 RESID 83 (A): -1.358 0.243 2.228 0.176 -0.342 -0.199 RESID 84 (V): 0.376 -0.007 1.095 -0.943 0.047 0.418 RESID 85 (R): 1.141 -0.266 -0.034 0.861 0.146 0.146 RESID 86 (N): -2.804 -0.030 0.551 -0.049 -0.495 -0.435 RESID 87 (K): -0.547 0.097 0.741 0.161 -0.766 -0.602 RESID 88 (Y): 0.975 -0.012 0.676 1.525 0.263 -0.295 RESID 89 (V): 3.231 -0.100 -0.126 1.340 1.049 0.483 RESID 90 (Q): -1.676 -0.019 0.339 -0.031 -0.031 -0.783 RESID 91 (R): 0.127 -0.015 0.086 -0.613 0.080 -0.629 RESID 92 (F): 0.114 -0.405 0.922 0.481 0.185 -0.072 RESID 93 (Q): -1.042 0.169 0.606 0.091 0.118 0.026 RESID 94 (A): -3.023 0.065 -0.694 -0.517 -0.117 -0.627 RESID 95 (T): -6.430 0.063 -1.177 -2.113 0.887 -0.196 RESID 96 (Y): 2.179 -0.344 -0.581 -0.073 1.054 0.124 RESID 97 (N): -0.636 -0.015 -1.522 -2.408 0.516 0.164 RESID 98 (N): -0.586 -0.150 -0.969 -1.928 0.338 0.036 RESID 99 (A): 3.955 -0.052 0.126 -0.632 -0.165 0.297 RESID 100 (T): 0.381 -0.215 1.624 -0.353 -0.505 -0.117 RESID 101 (E): 2.542 -0.516 2.406 1.236 -2.175 0.072 RESID 102 (Q): -0.591 -0.074 1.492 -0.531 -1.006 -0.223 RESID 103 (E): 1.159 0.048 1.849 0.730 1.580 -0.272 RESID 104 (G): 2.147 ----- 0.151 0.131 ----- -0.158 RESID 105 (K): 1.721 0.121 0.507 2.431 1.185 0.274 RESID 106 (T): 2.076 0.261 -0.040 -1.933 0.916 0.275 RESID 107 (Y): 6.928 -0.477 0.824 2.534 2.015 1.116 RESID 108 (I): 2.399 -0.628 1.455 0.470 -2.247 0.658 RESID 109 (Q): 3.784 -0.518 2.115 1.609 -1.873 0.158 RESID 110 (G): 2.200 ----- 0.370 0.011 ----- -0.221 RESID 111 (E): -0.379 -0.314 2.003 0.400 -1.965 -0.271 RESID 112 (T): 3.306 -0.316 0.226 0.548 -1.092 0.152 RESID 113 (P): ----- -0.088 -0.250 -0.907 -0.033 ----- RESID 114 (E): 1.152 0.009 -0.642 -0.303 1.190 -0.448 RESID 115 (Q): -0.235 0.080 -0.411 -1.647 0.274 0.398 RESID 116 (A): 2.262 0.102 -0.175 -1.086 0.417 0.785 RESID 117 (N): -1.439 0.063 -1.597 -1.605 0.198 -0.007 RESID 118 (A): 0.102 -0.077 -0.618 0.027 0.203 -0.266 RESID 119 (R): -0.301 -0.117 0.188 0.418 0.542 -0.109 RESID 120 (Y): -0.488 0.062 0.046 -1.009 -0.664 0.120 RESID 121 (L): 1.108 -0.224 1.858 0.540 2.237 0.428 RESID 122 (K): -0.966 -0.289 1.609 1.142 -0.297 -0.097 RESID 123 (R): -0.255 -0.321 1.531 0.711 0.546 -0.055 RESID 124 (V): -4.409 -0.228 0.976 1.246 -0.117 -0.389 RESID 125 (G): 0.260 ----- 0.192 -0.567 ----- -0.030 RESID 126 (A): -1.417 -0.395 1.708 0.430 -0.770 -0.454 RESID 127 (A): 0.251 -0.308 2.472 0.367 -0.572 0.191 RESID 128 (N): -0.994 -0.180 0.271 0.295 -0.434 -0.436 RESID 129 (N): 0.349 0.057 0.412 -0.080 1.179 -0.196 RESID 130 (Q): 0.195 -0.221 0.087 0.119 0.309 -0.103 RESID 131 (N): 0.310 -0.166 0.259 -0.688 -0.110 -0.009 RESID 132 (P): ----- -0.253 0.915 0.181 -0.310 ----- RESID 133 (A): -2.278 -0.122 1.844 -0.177 -0.961 0.197 RESID 134 (A): -2.356 -0.270 1.803 0.410 -0.707 -0.260 RESID 135 (E): 0.602 -0.276 0.692 0.434 1.044 -0.260 RESID 136 (D): -0.514 -0.147 0.169 1.549 -0.334 0.384 RESID 137 (K): 2.325 -0.062 1.081 0.555 0.715 -0.308 RESID 138 (G): -0.921 ----- -0.344 0.421 ----- 0.185 RESID 139 (A): 0.178 0.271 0.837 0.594 1.730 -0.167 RESID 140 (T): -3.703 0.183 -0.123 -0.757 1.970 -0.256 RESID 141 (T): -3.164 0.391 -0.567 -2.223 1.785 0.051 RESID 142 (P): ----- 0.036 -0.115 -0.233 0.017 ----- RESID 143 (A): 1.860 0.179 1.211 0.754 1.486 0.146 RESID 144 (S): -0.327 -0.092 -0.722 0.542 -0.263 0.157 RESID 145 (K): 1.408 -0.127 1.588 1.162 -0.061 -0.091 RESID 146 (E): 0.852 -0.081 1.735 0.280 0.698 0.276 RESID 147 (E): -0.945 -0.192 -0.109 0.739 0.379 -0.326 RESID 148 (A): 1.064 -0.189 1.279 0.878 1.002 -0.212 RESID 149 (K): 0.277 -0.223 3.047 1.507 -1.531 0.528 RESID 150 (K): 1.768 -0.044 2.819 0.238 1.247 -0.201 RESID 151 (S): -0.267 -0.105 1.470 0.492 -0.062 -0.274 RESID 152 (E): 1.694 0.007 2.416 0.296 0.445 0.032 RESID 153 (A): 1.350 -0.277 2.764 1.342 -1.347 0.047 RESID 154 (A): -0.270 -1.192 1.706 1.268 -1.788 -2.010 RESID 155 (A): -1.427 -1.082 2.394 1.667 -1.997 -0.847 RESID 156 (K): -0.868 -0.354 2.038 0.998 -1.162 -0.141 RESID 157 (N): -3.483 -0.668 1.365 0.311 -0.616 -0.605 RESID 158 (A): 1.747 -0.425 1.857 1.177 -1.067 0.020 RESID 159 (G): -0.491 ----- 0.942 0.686 ----- 0.016 RESID 160 (K): 1.232 -0.751 1.541 0.630 -1.897 -0.852 RESID 161 (A): 0.046 -1.050 2.025 0.521 -1.748 -0.539 RESID 162 (A): 1.255 -0.771 -0.122 -1.031 0.840 -2.539 RESID 163 (G): -1.631 ----- -0.516 -0.917 ----- -0.816 RESID 164 (K): 0.956 0.230 1.069 0.243 1.254 -0.572 RESID 165 (A): 3.359 0.040 0.849 -0.379 1.230 0.148 RESID 166 (L): 0.937 -0.195 0.449 -0.465 -0.065 0.138 RESID 167 (P): ----- -0.422 1.488 0.143 -1.019 ----- RESID 168 (K): 2.920 -0.585 1.426 0.895 -2.391 -0.328 RESID 169 (T): 0.185 -0.286 0.730 0.235 -0.202 -0.018 RESID 170 (S): 2.618 0.460 -0.493 -0.215 0.798 -0.304 RESID 171 (A): 2.583 0.012 0.495 0.261 0.716 0.004 RESID 172 (V): 0.304 -0.354 0.213 0.596 -0.558 0.561 RESID 173 (K): -4.500 ----- -0.948 -0.280 -2.454 -0.446 DATA CS_STAT_INFO N RMS: 2.148 ppm Count: 165 Average Difference: -0.039 +/- 2.154 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 180 Average Difference: 0.099 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 172 Average Difference: -0.612 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 172 Average Difference: -0.151 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 161 Average Difference: -0.017 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 165 Average Difference: 0.099 +/- 0.466 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 176.477 -2.862 RESID 2 (A): CA 51.931 51.931 52.060 -0.129 RESID 2 (A): CB 19.336 19.336 17.832 1.504 RESID 3 (D): N 119.221 119.221 120.370 -1.149 RESID 3 (D): C 176.000 176.000 176.955 -0.955 RESID 3 (D): CA 54.671 54.671 53.924 0.747 RESID 3 (D): CB 41.168 41.168 41.419 -0.251 RESID 3 (D): H 8.604 8.604 8.355 0.248 RESID 4 (E): N 120.721 120.721 118.512 2.209 RESID 4 (E): HA 4.141 4.141 4.291 -0.150 RESID 4 (E): C 176.725 176.725 175.438 1.287 RESID 4 (E): CA 57.192 57.192 56.510 0.682 RESID 4 (E): CB 30.124 30.124 30.459 -0.335 RESID 4 (E): H 8.524 8.524 8.430 0.094 RESID 5 (A): N 123.768 123.768 125.247 -1.479 RESID 5 (A): HA 4.244 4.244 4.746 -0.502 RESID 5 (A): C 178.450 178.450 177.003 1.447 RESID 5 (A): CA 52.881 52.881 51.871 1.010 RESID 5 (A): CB 19.174 19.174 18.994 0.180 RESID 5 (A): H 8.381 8.381 7.863 0.518 RESID 6 (T): N 112.206 112.206 115.601 -3.395 RESID 6 (T): HA 4.186 4.186 4.492 -0.306 RESID 6 (T): C 174.868 174.868 174.333 0.535 RESID 6 (T): CA 62.343 62.343 61.151 1.192 RESID 6 (T): CB 69.818 69.818 69.137 0.681 RESID 6 (T): H 7.993 7.993 8.616 -0.623 RESID 7 (D): N 121.490 121.490 121.388 0.102 RESID 7 (D): HA 4.480 4.480 4.365 0.115 RESID 7 (D): C 176.571 176.571 175.409 1.162 RESID 7 (D): CA 54.839 54.839 54.853 -0.014 RESID 7 (D): CB 41.138 41.138 41.303 -0.165 RESID 7 (D): H 8.213 8.213 7.991 0.222 RESID 8 (A): N 123.333 123.333 121.916 1.417 RESID 8 (A): HA 4.162 4.162 4.436 -0.274 RESID 8 (A): C 178.131 178.131 177.071 1.060 RESID 8 (A): CA 53.132 53.132 52.590 0.542 RESID 8 (A): CB 19.049 19.049 19.898 -0.848 RESID 8 (A): H 8.070 8.070 8.247 -0.177 RESID 9 (A): N 120.874 120.874 121.653 -0.779 RESID 9 (A): HA 4.155 4.155 4.723 -0.568 RESID 9 (A): C 178.241 178.241 175.906 2.335 RESID 9 (A): CA 52.936 52.936 51.830 1.106 RESID 9 (A): CB 18.970 18.970 20.442 -1.472 RESID 9 (A): H 8.037 8.037 7.979 0.058 RESID 10 (R): N 118.211 118.211 118.593 -0.382 RESID 10 (R): HA 4.175 4.175 4.612 -0.437 RESID 10 (R): C 176.395 176.395 175.717 0.678 RESID 10 (R): CA 56.349 56.349 54.492 1.857 RESID 10 (R): CB 30.709 30.709 29.602 1.107 RESID 10 (R): H 7.934 7.934 8.507 -0.573 RESID 11 (N): N 118.115 118.115 120.372 -2.257 RESID 11 (N): HA 4.590 4.590 4.711 -0.121 RESID 11 (N): C 175.253 175.253 175.605 -0.352 RESID 11 (N): CA 53.648 53.648 53.260 0.388 RESID 11 (N): CB 38.964 38.964 38.663 0.301 RESID 11 (N): H 8.199 8.199 8.399 -0.200 RESID 12 (N): N 118.415 118.415 121.553 -3.138 RESID 12 (N): HA 4.585 4.585 4.539 0.046 RESID 12 (N): C 175.165 175.165 175.466 -0.301 RESID 12 (N): CA 53.604 53.604 54.139 -0.535 RESID 12 (N): CB 38.813 38.813 39.031 -0.218 RESID 12 (N): H 8.303 8.303 8.675 -0.372 RESID 13 (D): N 119.625 119.625 116.807 2.818 RESID 13 (D): HA 4.481 4.481 4.384 0.097 RESID 13 (D): C 177.044 177.044 176.192 0.852 RESID 13 (D): CA 54.761 54.761 55.734 -0.973 RESID 13 (D): CB 41.221 41.221 40.513 0.708 RESID 13 (D): H 8.192 8.192 8.297 -0.105 RESID 14 (G): N 108.182 108.182 105.660 2.522 RESID 14 (G): C 174.461 174.461 173.059 1.402 RESID 14 (G): CA 45.614 45.614 45.027 0.587 RESID 14 (G): H 8.268 8.268 8.462 -0.194 RESID 15 (A): N 122.474 122.474 122.688 -0.214 RESID 15 (A): HA 4.128 4.128 4.346 -0.218 RESID 15 (A): C 177.988 177.988 176.233 1.755 RESID 15 (A): CA 52.704 52.704 51.069 1.635 RESID 15 (A): CB 19.039 19.039 18.769 0.270 RESID 15 (A): H 7.961 7.961 7.789 0.172 RESID 16 (Y): N 118.223 118.223 117.638 0.585 RESID 16 (Y): HA 4.315 4.315 3.976 0.339 RESID 16 (Y): C 176.132 176.132 175.939 0.193 RESID 16 (Y): CA 58.709 58.709 61.500 -2.791 RESID 16 (Y): CB 38.657 38.657 36.235 2.422 RESID 16 (Y): H 7.961 7.961 8.494 -0.533 RESID 17 (Y): N 119.362 119.362 114.220 5.142 RESID 17 (Y): HA 4.322 4.322 4.873 -0.551 RESID 17 (Y): C 175.747 175.747 175.950 -0.203 RESID 17 (Y): CA 58.323 58.323 57.651 0.672 RESID 17 (Y): CB 38.615 38.615 38.920 -0.305 RESID 17 (Y): H 7.750 7.750 7.339 0.411 RESID 18 (L): N 121.587 121.587 119.864 1.723 RESID 18 (L): HA 4.121 4.121 4.422 -0.301 RESID 18 (L): C 177.395 177.395 177.304 0.091 RESID 18 (L): CA 55.495 55.495 55.337 0.158 RESID 18 (L): CB 42.395 42.395 42.722 -0.327 RESID 18 (L): H 7.776 7.776 7.653 0.123 RESID 19 (Q): N 119.410 119.410 115.265 4.145 RESID 19 (Q): HA 4.178 4.178 3.937 0.241 RESID 19 (Q): C 176.571 176.571 174.970 1.601 RESID 19 (Q): CA 56.686 56.686 56.960 -0.274 RESID 19 (Q): CB 29.259 29.259 26.660 2.599 RESID 19 (Q): H 8.078 8.078 8.277 -0.199 RESID 20 (T): N 112.828 112.828 112.573 0.255 RESID 20 (T): HA 4.152 4.152 4.215 -0.063 RESID 20 (T): C 174.703 174.703 173.260 1.443 RESID 20 (T): CA 62.225 62.225 62.111 0.114 RESID 20 (T): CB 69.588 69.588 69.232 0.356 RESID 20 (T): H 7.897 7.897 8.127 -0.230 RESID 21 (Q): N 120.484 120.484 117.825 2.659 RESID 21 (Q): HA 4.145 4.145 4.216 -0.071 RESID 21 (Q): C 175.747 175.747 174.205 1.542 RESID 21 (Q): CA 56.269 56.269 55.911 0.358 RESID 21 (Q): CB 28.945 28.945 28.040 0.905 RESID 21 (Q): H 8.112 8.112 8.032 0.080 RESID 22 (F): N 119.271 119.271 121.059 -1.788 RESID 22 (F): HA 4.661 4.661 4.629 0.032 RESID 22 (F): C 176.274 176.274 175.842 0.432 RESID 22 (F): CA 57.622 57.622 57.934 -0.312 RESID 22 (F): CB 39.955 39.955 38.174 1.781 RESID 22 (F): H 8.001 8.001 8.240 -0.239 RESID 23 (T): N 114.028 114.028 112.471 1.557 RESID 23 (T): HA 4.184 4.184 4.340 -0.156 RESID 23 (T): C 174.659 174.659 174.481 0.178 RESID 23 (T): CA 62.125 62.125 61.150 0.975 RESID 23 (T): CB 69.587 69.587 69.463 0.124 RESID 23 (T): H 8.236 8.236 7.535 0.701 RESID 24 (N): N 119.156 119.156 120.122 -0.966 RESID 24 (N): HA 4.595 4.595 4.484 0.111 RESID 24 (N): C 175.769 175.769 174.364 1.405 RESID 24 (N): CA 53.826 53.826 53.537 0.289 RESID 24 (N): CB 38.564 38.564 37.694 0.870 RESID 24 (N): H 8.284 8.284 8.785 -0.501 RESID 25 (A): N 122.503 122.503 126.919 -4.416 RESID 25 (A): HA 3.974 3.974 4.473 -0.499 RESID 25 (A): C 178.549 178.549 177.786 0.763 RESID 25 (A): CA 54.516 54.516 52.462 2.054 RESID 25 (A): CB 18.887 18.887 20.582 -1.695 RESID 25 (A): H 8.131 8.131 8.199 -0.068 RESID 26 (D): N 116.807 116.807 120.083 -3.276 RESID 26 (D): HA 4.348 4.348 4.365 -0.017 RESID 26 (D): C 178.736 178.736 177.514 1.222 RESID 26 (D): CA 56.785 56.785 57.454 -0.669 RESID 26 (D): CB 40.350 40.350 40.867 -0.517 RESID 26 (D): H 8.246 8.246 8.010 0.236 RESID 27 (K): N 119.106 119.106 116.460 2.646 RESID 27 (K): HA 4.065 4.065 4.091 -0.026 RESID 27 (K): C 179.450 179.450 177.248 2.202 RESID 27 (K): CA 58.443 58.443 58.049 0.394 RESID 27 (K): CB 32.115 32.115 31.728 0.387 RESID 27 (K): H 7.906 7.906 8.552 -0.646 RESID 28 (V): N 120.261 120.261 118.766 1.495 RESID 28 (V): HA 2.804 2.804 3.264 -0.460 RESID 28 (V): C 177.285 177.285 176.497 0.788 RESID 28 (V): CA 65.637 65.637 64.353 1.284 RESID 28 (V): CB 31.040 31.040 33.084 -2.043 RESID 28 (V): H 7.838 7.838 7.286 0.552 RESID 29 (N): N 117.992 117.992 118.589 -0.597 RESID 29 (N): HA 4.314 4.314 4.213 0.101 RESID 29 (N): C 178.845 178.845 177.049 1.796 RESID 29 (N): CA 56.448 56.448 56.194 0.254 RESID 29 (N): CB 37.787 37.787 37.980 -0.193 RESID 29 (N): H 8.139 8.139 8.472 -0.333 RESID 30 (E): N 121.014 121.014 121.887 -0.873 RESID 30 (E): HA 4.055 4.055 3.817 0.238 RESID 30 (E): C 178.175 178.175 178.346 -0.171 RESID 30 (E): CA 59.604 59.604 59.934 -0.330 RESID 30 (E): CB 29.761 29.761 29.525 0.236 RESID 30 (E): H 7.910 7.910 7.633 0.277 RESID 31 (Y): N 121.437 121.437 116.429 5.008 RESID 31 (Y): HA 4.245 4.245 4.612 -0.367 RESID 31 (Y): C 178.867 178.867 178.589 0.278 RESID 31 (Y): CA 61.653 61.653 59.475 2.178 RESID 31 (Y): CB 38.812 38.812 37.605 1.207 RESID 31 (Y): H 7.610 7.610 6.737 0.873 RESID 32 (L): N 118.315 118.315 120.117 -1.802 RESID 32 (L): HA 3.659 3.659 3.898 -0.239 RESID 32 (L): C 180.153 180.153 178.772 1.381 RESID 32 (L): CA 57.725 57.725 57.266 0.459 RESID 32 (L): CB 41.548 41.548 41.486 0.062 RESID 32 (L): H 8.579 8.579 8.003 0.576 RESID 33 (A): N 121.314 121.314 120.337 0.977 RESID 33 (A): HA 4.114 4.114 4.095 0.019 RESID 33 (A): C 181.548 181.548 180.214 1.334 RESID 33 (A): CA 55.039 55.039 54.637 0.402 RESID 33 (A): CB 17.734 17.734 18.207 -0.473 RESID 33 (A): H 7.953 7.953 7.973 -0.020 RESID 34 (Q): N 117.231 117.231 119.694 -2.463 RESID 34 (Q): HA 3.901 3.901 3.942 -0.041 RESID 34 (Q): C 177.615 177.615 177.429 0.186 RESID 34 (Q): CA 57.749 57.749 57.922 -0.173 RESID 34 (Q): CB 28.378 28.378 28.756 -0.378 RESID 34 (Q): H 8.070 8.070 8.045 0.025 RESID 35 (H): N 111.918 111.918 114.333 -2.415 RESID 35 (H): HA 4.732 4.732 4.867 -0.135 RESID 35 (H): C 173.934 173.934 175.056 -1.122 RESID 35 (H): CA 55.347 55.347 54.987 0.360 RESID 35 (H): CB 28.086 28.086 29.812 -1.726 RESID 35 (H): H 7.256 7.256 8.065 -0.809 RESID 36 (D): N 121.473 121.473 121.891 -0.418 RESID 36 (D): HA 4.121 4.121 4.432 -0.311 RESID 36 (D): C 177.164 177.164 178.332 -1.168 RESID 36 (D): CA 59.222 59.222 58.466 0.756 RESID 36 (D): CB 43.886 43.886 40.961 2.925 RESID 36 (D): H 7.094 7.094 7.638 -0.544 RESID 37 (G): N 103.875 103.875 106.757 -2.882 RESID 37 (G): C 177.395 177.395 176.485 0.910 RESID 37 (G): CA 47.485 47.485 47.251 0.234 RESID 37 (G): H 8.736 8.736 8.813 -0.077 RESID 38 (E): N 122.558 122.558 122.597 -0.039 RESID 38 (E): HA 4.074 4.074 4.132 -0.058 RESID 38 (E): C 179.417 179.417 178.778 0.639 RESID 38 (E): CA 59.354 59.354 58.899 0.455 RESID 38 (E): CB 29.799 29.799 29.499 0.300 RESID 38 (E): H 7.783 7.783 7.713 0.070 RESID 39 (I): N 121.413 121.413 119.876 1.537 RESID 39 (I): HA 3.246 3.246 3.635 -0.389 RESID 39 (I): C 178.417 178.417 178.256 0.161 RESID 39 (I): CA 65.046 65.046 65.493 -0.447 RESID 39 (I): CB 37.715 37.715 37.873 -0.158 RESID 39 (I): H 8.047 8.047 8.179 -0.132 RESID 40 (R): N 117.064 117.064 118.954 -1.890 RESID 40 (R): HA 3.969 3.969 4.245 -0.276 RESID 40 (R): C 179.021 179.021 178.215 0.806 RESID 40 (R): CA 60.849 60.849 58.173 2.676 RESID 40 (R): CB 29.979 29.979 28.823 1.156 RESID 40 (R): H 8.510 8.510 8.825 -0.315 RESID 41 (A): N 120.884 120.884 123.821 -2.937 RESID 41 (A): HA 4.117 4.117 4.096 0.021 RESID 41 (A): C 180.823 180.823 179.293 1.530 RESID 41 (A): CA 55.068 55.068 54.976 0.092 RESID 41 (A): CB 18.045 18.045 18.011 0.034 RESID 41 (A): H 7.915 7.915 8.046 -0.131 RESID 42 (E): N 118.623 118.623 119.328 -0.705 RESID 42 (E): HA 4.024 4.024 3.903 0.121 RESID 42 (E): C 180.285 180.285 178.738 1.547 RESID 42 (E): CA 59.843 59.843 59.224 0.619 RESID 42 (E): CB 29.767 29.767 29.701 0.066 RESID 42 (E): H 7.933 7.933 8.400 -0.467 RESID 43 (A): N 122.509 122.509 121.129 1.380 RESID 43 (A): HA 3.763 3.763 3.916 -0.153 RESID 43 (A): C 178.357 178.357 179.888 -1.531 RESID 43 (A): CA 55.406 55.406 54.958 0.448 RESID 43 (A): CB 17.269 17.269 18.237 -0.968 RESID 43 (A): H 8.434 8.434 8.078 0.356 RESID 44 (A): N 114.523 114.523 119.628 -5.105 RESID 44 (A): HA 4.188 4.188 3.980 0.208 RESID 44 (A): C 177.416 177.416 178.047 -0.631 RESID 44 (A): CA 53.799 53.799 54.091 -0.292 RESID 44 (A): CB 18.670 18.670 18.824 -0.154 RESID 44 (A): H 7.932 7.932 7.780 0.152 RESID 45 (A): N 115.713 115.713 117.728 -2.015 RESID 45 (A): HA 4.235 4.235 4.410 -0.175 RESID 45 (A): C 177.641 177.641 177.173 0.468 RESID 45 (A): CA 51.118 51.118 51.695 -0.577 RESID 45 (A): CB 19.204 19.204 19.247 -0.042 RESID 45 (A): H 7.090 7.090 7.669 -0.579 RESID 46 (D): N 123.519 123.519 120.373 3.146 RESID 46 (D): HA 4.644 4.644 4.727 -0.083 RESID 46 (D): C 175.984 175.984 175.643 0.341 RESID 46 (D): CA 52.811 52.811 52.614 0.197 RESID 46 (D): CB 43.436 43.436 41.898 1.538 RESID 46 (D): H 7.418 7.418 7.309 0.109 RESID 47 (P): HA 4.119 4.119 4.375 -0.256 RESID 47 (P): C 179.417 179.417 177.750 1.667 RESID 47 (P): CA 65.717 65.717 65.396 0.321 RESID 47 (P): CB 32.289 32.289 32.115 0.174 RESID 48 (A): N 119.935 119.935 120.359 -0.424 RESID 48 (A): HA 4.208 4.208 4.272 -0.064 RESID 48 (A): C 181.410 181.410 180.102 1.308 RESID 48 (A): CA 55.188 55.188 54.738 0.450 RESID 48 (A): CB 18.165 18.165 18.327 -0.162 RESID 48 (A): H 8.562 8.562 8.477 0.085 RESID 49 (V): N 121.702 121.702 119.684 2.018 RESID 49 (V): HA 3.459 3.459 3.779 -0.320 RESID 49 (V): C 177.604 177.604 177.991 -0.387 RESID 49 (V): CA 66.655 66.655 66.606 0.049 RESID 49 (V): CB 31.400 31.400 32.161 -0.761 RESID 49 (V): H 7.719 7.719 7.580 0.139 RESID 50 (V): N 120.070 120.070 117.861 2.209 RESID 50 (V): HA 3.598 3.598 3.699 -0.101 RESID 50 (V): C 180.131 180.131 177.576 2.555 RESID 50 (V): CA 66.686 66.686 66.352 0.334 RESID 50 (V): CB 32.437 32.437 31.119 1.318 RESID 50 (V): H 8.386 8.386 8.219 0.167 RESID 51 (A): N 120.237 120.237 122.309 -2.072 RESID 51 (A): HA 4.183 4.183 3.932 0.251 RESID 51 (A): C 180.713 180.713 179.186 1.527 RESID 51 (A): CA 55.171 55.171 55.308 -0.137 RESID 51 (A): CB 18.139 18.139 17.996 0.143 RESID 51 (A): H 7.875 7.875 8.135 -0.260 RESID 52 (A): N 121.575 121.575 120.781 0.794 RESID 52 (A): HA 4.192 4.192 4.031 0.161 RESID 52 (A): C 181.021 181.021 179.700 1.321 RESID 52 (A): CA 54.992 54.992 55.239 -0.247 RESID 52 (A): CB 18.272 18.272 18.195 0.077 RESID 52 (A): H 7.869 7.869 8.000 -0.131 RESID 53 (K): N 122.648 122.648 119.265 3.383 RESID 53 (K): HA 3.598 3.598 3.662 -0.064 RESID 53 (K): C 177.472 177.472 178.432 -0.960 RESID 53 (K): CA 57.958 57.958 58.857 -0.899 RESID 53 (K): CB 32.140 32.140 32.301 -0.161 RESID 53 (K): H 9.412 9.412 8.261 1.151 RESID 54 (A): N 120.764 120.764 120.840 -0.076 RESID 54 (A): HA 4.112 4.112 4.105 0.007 RESID 54 (A): C 181.109 181.109 179.216 1.893 RESID 54 (A): CA 55.138 55.138 54.691 0.447 RESID 54 (A): CB 17.587 17.587 18.275 -0.688 RESID 54 (A): H 7.955 7.955 8.269 -0.314 RESID 55 (A): N 118.857 118.857 120.486 -1.629 RESID 55 (A): HA 4.028 4.028 4.170 -0.142 RESID 55 (A): C 179.977 179.977 179.711 0.266 RESID 55 (A): CA 54.770 54.770 54.214 0.556 RESID 55 (A): CB 17.872 17.872 18.794 -0.922 RESID 55 (A): H 7.454 7.454 7.944 -0.490 RESID 56 (L): N 119.374 119.374 120.009 -0.635 RESID 56 (L): HA 3.925 3.925 3.863 0.062 RESID 56 (L): C 178.560 178.560 178.453 0.107 RESID 56 (L): CA 57.096 57.096 57.630 -0.534 RESID 56 (L): CB 42.435 42.435 41.740 0.695 RESID 56 (L): H 7.444 7.444 8.293 -0.849 RESID 57 (D): N 117.939 117.939 118.271 -0.332 RESID 57 (D): HA 4.269 4.269 4.366 -0.097 RESID 57 (D): C 177.197 177.197 177.282 -0.085 RESID 57 (D): CA 56.512 56.512 56.816 -0.303 RESID 57 (D): CB 40.248 40.248 40.750 -0.502 RESID 57 (D): H 8.571 8.571 8.017 0.554 RESID 58 (A): N 118.195 118.195 119.306 -1.111 RESID 58 (A): HA 4.289 4.289 4.442 -0.153 RESID 58 (A): C 177.791 177.791 177.712 0.079 RESID 58 (A): CA 52.388 52.388 52.846 -0.458 RESID 58 (A): CB 19.512 19.512 20.531 -1.019 RESID 58 (A): H 7.130 7.130 7.778 -0.648 RESID 59 (V): N 116.828 116.828 118.760 -1.932 RESID 59 (V): HA 4.257 4.257 4.212 0.045 RESID 59 (V): C 175.121 175.121 175.769 -0.648 RESID 59 (V): CA 61.509 61.509 61.700 -0.191 RESID 59 (V): CB 33.248 33.248 32.595 0.653 RESID 59 (V): H 7.439 7.439 7.516 -0.077 RESID 60 (E): N 123.427 123.427 122.289 1.138 RESID 60 (E): HA 4.213 4.213 4.386 -0.173 RESID 60 (E): C 178.076 178.076 177.887 0.189 RESID 60 (E): CA 56.537 56.537 58.048 -1.511 RESID 60 (E): CB 30.744 30.744 29.576 1.167 RESID 60 (E): H 8.357 8.357 7.681 0.676 RESID 61 (G): N 110.054 110.054 105.693 4.361 RESID 61 (G): C 175.055 175.055 174.303 0.752 RESID 61 (G): CA 46.225 46.225 45.340 0.885 RESID 61 (G): H 8.602 8.602 8.668 -0.066 RESID 62 (G): N 108.000 108.000 107.368 0.632 RESID 62 (G): C 174.824 174.824 174.732 0.092 RESID 62 (G): CA 45.087 45.087 44.401 0.687 RESID 62 (G): H 7.848 7.848 7.994 -0.146 RESID 63 (S): N 114.523 114.523 114.670 -0.147 RESID 63 (S): HA 4.418 4.418 4.225 0.193 RESID 63 (S): C 176.780 176.780 176.396 0.384 RESID 63 (S): CA 58.663 58.663 57.488 1.175 RESID 63 (S): CB 64.310 64.310 64.227 0.083 RESID 63 (S): H 7.806 7.806 7.647 0.159 RESID 64 (H): HA 4.446 4.446 4.375 0.071 RESID 64 (H): C 175.604 175.604 177.153 -1.549 RESID 64 (H): CA 58.333 58.333 59.941 -1.609 RESID 64 (H): CB 28.833 28.833 29.819 -0.986 RESID 65 (N): N 114.784 114.784 117.511 -2.727 RESID 65 (N): HA 4.789 4.789 4.637 0.152 RESID 65 (N): C 175.329 175.329 176.779 -1.450 RESID 65 (N): CA 53.019 53.019 53.707 -0.688 RESID 65 (N): CB 38.141 38.141 38.436 -0.295 RESID 65 (N): H 8.389 8.389 8.453 -0.064 RESID 66 (Y): N 120.287 120.287 122.486 -2.199 RESID 66 (Y): HA 3.748 3.748 4.156 -0.408 RESID 66 (Y): C 176.527 176.527 177.268 -0.741 RESID 66 (Y): CA 62.672 62.672 62.332 0.340 RESID 66 (Y): CB 38.904 38.904 38.345 0.559 RESID 66 (Y): H 7.662 7.662 8.259 -0.597 RESID 67 (G): N 103.685 103.685 104.725 -1.040 RESID 67 (G): C 177.252 177.252 176.174 1.078 RESID 67 (G): CA 47.363 47.363 47.174 0.189 RESID 67 (G): H 8.668 8.668 8.918 -0.250 RESID 68 (E): N 121.489 121.489 121.616 -0.127 RESID 68 (E): HA 4.047 4.047 4.093 -0.046 RESID 68 (E): C 179.516 179.516 179.051 0.465 RESID 68 (E): CA 59.342 59.342 59.306 0.036 RESID 68 (E): CB 29.630 29.630 29.213 0.417 RESID 68 (E): H 7.883 7.883 7.910 -0.027 RESID 69 (V): N 119.841 119.841 120.358 -0.517 RESID 69 (V): HA 3.759 3.759 3.801 -0.042 RESID 69 (V): C 179.768 179.768 177.408 2.360 RESID 69 (V): CA 65.695 65.695 64.632 1.063 RESID 69 (V): CB 31.470 31.470 31.548 -0.078 RESID 69 (V): H 7.784 7.784 8.411 -0.627 RESID 70 (K): N 123.640 123.640 121.111 2.529 RESID 70 (K): HA 3.869 3.869 3.850 0.019 RESID 70 (K): C 178.263 178.263 178.298 -0.035 RESID 70 (K): CA 60.013 60.013 59.111 0.902 RESID 70 (K): CB 32.220 32.220 31.339 0.881 RESID 70 (K): H 8.674 8.674 8.500 0.174 RESID 71 (A): N 120.115 120.115 120.548 -0.433 RESID 71 (A): HA 4.108 4.108 4.144 -0.036 RESID 71 (A): C 181.044 181.044 179.742 1.302 RESID 71 (A): CA 55.051 55.051 54.835 0.216 RESID 71 (A): CB 17.915 17.915 17.931 -0.016 RESID 71 (A): H 7.993 7.993 7.833 0.160 RESID 72 (A): N 120.161 120.161 122.485 -2.324 RESID 72 (A): HA 4.127 4.127 4.067 0.060 RESID 72 (A): C 181.120 181.120 178.932 2.188 RESID 72 (A): CA 54.873 54.873 54.902 -0.029 RESID 72 (A): CB 17.974 17.974 18.136 -0.161 RESID 72 (A): H 7.849 7.849 7.925 -0.076 RESID 73 (Y): N 120.300 120.300 120.462 -0.162 RESID 73 (Y): HA 4.152 4.152 4.107 0.045 RESID 73 (Y): C 176.011 176.011 177.997 -1.986 RESID 73 (Y): CA 61.419 61.419 61.023 0.396 RESID 73 (Y): CB 37.911 37.911 38.273 -0.362 RESID 73 (Y): H 7.766 7.766 8.730 -0.964 RESID 74 (E): N 118.837 118.837 118.186 0.651 RESID 74 (E): HA 3.505 3.505 3.547 -0.042 RESID 74 (E): C 179.329 179.329 178.581 0.748 RESID 74 (E): CA 59.521 59.521 59.388 0.133 RESID 74 (E): CB 28.934 28.934 29.464 -0.530 RESID 74 (E): H 8.403 8.403 8.326 0.077 RESID 75 (A): N 119.568 119.568 122.263 -2.695 RESID 75 (A): HA 4.102 4.102 4.025 0.077 RESID 75 (A): C 180.230 180.230 179.640 0.590 RESID 75 (A): CA 55.079 55.079 55.150 -0.071 RESID 75 (A): CB 17.973 17.973 18.093 -0.120 RESID 75 (A): H 8.164 8.164 8.120 0.044 RESID 76 (A): N 120.251 120.251 121.150 -0.899 RESID 76 (A): HA 4.019 4.019 3.976 0.043 RESID 76 (A): C 180.922 180.922 179.143 1.779 RESID 76 (A): CA 55.079 55.079 55.069 0.010 RESID 76 (A): CB 17.210 17.210 18.500 -1.290 RESID 76 (A): H 7.789 7.789 8.364 -0.575 RESID 77 (F): N 119.554 119.554 119.855 -0.301 RESID 77 (F): HA 3.708 3.708 3.979 -0.271 RESID 77 (F): C 176.659 176.659 176.766 -0.107 RESID 77 (F): CA 62.432 62.432 61.468 0.964 RESID 77 (F): CB 38.440 38.440 38.930 -0.490 RESID 77 (F): H 8.973 8.973 8.392 0.581 RESID 78 (N): N 117.251 117.251 117.252 -0.001 RESID 78 (N): HA 4.269 4.269 4.523 -0.254 RESID 78 (N): C 177.890 177.890 178.022 -0.132 RESID 78 (N): CA 56.710 56.710 56.310 0.400 RESID 78 (N): CB 38.200 38.200 37.847 0.353 RESID 78 (N): H 8.570 8.570 8.549 0.021 RESID 79 (N): N 116.886 116.886 120.444 -3.558 RESID 79 (N): HA 4.403 4.403 4.435 -0.032 RESID 79 (N): C 177.944 177.944 177.255 0.689 RESID 79 (N): CA 56.388 56.388 56.547 -0.159 RESID 79 (N): CB 38.474 38.474 38.627 -0.153 RESID 79 (N): H 8.024 8.024 8.564 -0.540 RESID 80 (A): N 122.968 122.968 122.041 0.927 RESID 80 (A): HA 4.150 4.150 4.004 0.146 RESID 80 (A): C 179.021 179.021 179.153 -0.132 RESID 80 (A): CA 55.167 55.167 55.144 0.023 RESID 80 (A): CB 19.622 19.622 18.472 1.150 RESID 80 (A): H 7.822 7.822 8.201 -0.379 RESID 81 (F): N 118.985 118.985 119.802 -0.817 RESID 81 (F): HA 3.524 3.524 3.996 -0.472 RESID 81 (F): C 176.967 176.967 177.256 -0.289 RESID 81 (F): CA 61.517 61.517 61.798 -0.281 RESID 81 (F): CB 39.290 39.290 39.114 0.176 RESID 81 (F): H 9.153 9.153 8.667 0.486 RESID 82 (N): N 115.838 115.838 117.675 -1.837 RESID 82 (N): HA 4.117 4.117 4.250 -0.133 RESID 82 (N): C 177.549 177.549 177.493 0.056 RESID 82 (N): CA 56.567 56.567 56.490 0.077 RESID 82 (N): CB 38.339 38.339 38.546 -0.207 RESID 82 (N): H 8.107 8.107 8.381 -0.274 RESID 83 (A): N 121.943 121.943 123.492 -1.549 RESID 83 (A): HA 4.124 4.124 3.961 0.163 RESID 83 (A): C 181.340 181.340 178.977 2.363 RESID 83 (A): CA 55.554 55.554 55.338 0.216 RESID 83 (A): CB 18.162 18.162 18.571 -0.409 RESID 83 (A): H 7.657 7.657 8.041 -0.384 RESID 84 (V): N 120.288 120.288 119.758 0.530 RESID 84 (V): HA 3.581 3.581 3.564 0.017 RESID 84 (V): C 178.747 178.747 177.899 0.848 RESID 84 (V): CA 66.871 66.871 66.712 0.160 RESID 84 (V): CB 31.289 31.289 30.458 0.831 RESID 84 (V): H 8.543 8.543 8.357 0.186 RESID 85 (R): N 120.392 120.392 119.694 0.698 RESID 85 (R): HA 3.524 3.524 3.721 -0.197 RESID 85 (R): C 178.340 178.340 178.456 -0.116 RESID 85 (R): CA 60.834 60.834 59.636 1.198 RESID 85 (R): CB 29.877 29.877 29.490 0.387 RESID 85 (R): H 8.720 8.720 8.222 0.498 RESID 86 (N): N 115.109 115.109 117.737 -2.628 RESID 86 (N): HA 4.349 4.349 4.481 -0.132 RESID 86 (N): C 177.923 177.923 177.460 0.463 RESID 86 (N): CA 56.539 56.539 56.535 0.004 RESID 86 (N): CB 38.013 38.013 38.451 -0.438 RESID 86 (N): H 7.892 7.892 8.337 -0.445 RESID 87 (K): N 120.739 120.739 121.572 -0.833 RESID 87 (K): HA 4.061 4.061 4.091 -0.030 RESID 87 (K): C 179.724 179.724 178.876 0.848 RESID 87 (K): CA 59.869 59.869 59.828 0.041 RESID 87 (K): CB 31.714 31.714 32.391 -0.677 RESID 87 (K): H 7.687 7.687 8.131 -0.444 RESID 88 (Y): N 120.461 120.461 119.742 0.719 RESID 88 (Y): HA 3.998 3.998 4.097 -0.099 RESID 88 (Y): C 178.911 178.911 177.892 1.019 RESID 88 (Y): CA 62.794 62.794 62.014 0.780 RESID 88 (Y): CB 38.270 38.270 38.556 -0.286 RESID 88 (Y): H 8.418 8.418 8.272 0.146 RESID 89 (V): N 120.906 120.906 119.384 1.522 RESID 89 (V): HA 3.460 3.460 3.709 -0.249 RESID 89 (V): C 178.153 178.153 178.149 0.004 RESID 89 (V): CA 67.787 67.787 67.434 0.353 RESID 89 (V): CB 31.781 31.781 31.573 0.208 RESID 89 (V): H 8.651 8.651 8.376 0.275 RESID 90 (Q): N 117.370 117.370 118.497 -1.127 RESID 90 (Q): HA 3.946 3.946 3.860 0.086 RESID 90 (Q): C 179.230 179.230 178.469 0.761 RESID 90 (Q): CA 59.095 59.095 59.510 -0.415 RESID 90 (Q): CB 28.013 28.013 28.519 -0.506 RESID 90 (Q): H 7.920 7.920 8.548 -0.628 RESID 91 (R): N 119.216 119.216 119.309 -0.093 RESID 91 (R): HA 3.935 3.935 3.961 -0.026 RESID 91 (R): C 178.845 178.845 178.552 0.293 RESID 91 (R): CA 59.041 59.041 59.342 -0.301 RESID 91 (R): CB 30.174 30.174 29.640 0.534 RESID 91 (R): H 7.842 7.842 7.954 -0.112 RESID 92 (F): N 120.877 120.877 122.129 -1.252 RESID 92 (F): HA 3.672 3.672 3.977 -0.305 RESID 92 (F): C 177.890 177.890 177.740 0.150 RESID 92 (F): CA 61.095 61.095 61.015 0.080 RESID 92 (F): CB 38.939 38.939 38.811 0.128 RESID 92 (F): H 8.154 8.154 8.695 -0.541 RESID 93 (Q): N 116.618 116.618 117.985 -1.367 RESID 93 (Q): HA 3.816 3.816 3.844 -0.028 RESID 93 (Q): C 177.769 177.769 178.268 -0.499 RESID 93 (Q): CA 57.915 57.915 58.436 -0.521 RESID 93 (Q): CB 28.344 28.344 28.357 -0.013 RESID 93 (Q): H 8.371 8.371 8.423 -0.052 RESID 94 (A): N 119.167 119.167 122.279 -3.112 RESID 94 (A): HA 4.081 4.081 4.461 -0.380 RESID 94 (A): C 179.065 179.065 177.701 1.364 RESID 94 (A): CA 53.947 53.947 53.443 0.504 RESID 94 (A): CB 18.723 18.723 18.637 0.086 RESID 94 (A): H 7.665 7.665 7.963 -0.298 RESID 95 (T): N 109.028 109.028 113.547 -4.519 RESID 95 (T): HA 4.022 4.022 4.574 -0.552 RESID 95 (T): C 175.022 175.022 173.848 1.174 RESID 95 (T): CA 63.130 63.130 62.298 0.832 RESID 95 (T): CB 69.716 69.716 69.501 0.215 RESID 95 (T): H 7.414 7.414 7.508 -0.094 RESID 96 (Y): N 120.700 120.700 120.096 0.604 RESID 96 (Y): HA 4.173 4.173 4.578 -0.405 RESID 96 (Y): C 175.758 175.758 175.528 0.230 RESID 96 (Y): CA 58.662 58.662 58.497 0.165 RESID 96 (Y): CB 38.425 38.425 40.744 -2.319 RESID 96 (Y): H 7.593 7.593 7.839 -0.246 RESID 97 (N): N 118.895 118.895 116.172 2.723 RESID 97 (N): HA 4.495 4.495 4.804 -0.309 RESID 97 (N): C 174.879 174.879 176.146 -1.267 RESID 97 (N): CA 53.038 53.038 52.830 0.208 RESID 97 (N): CB 38.883 38.883 38.827 0.056 RESID 97 (N): H 7.880 7.880 7.750 0.130 RESID 98 (N): N 118.142 118.142 117.141 1.001 RESID 98 (N): HA 4.517 4.517 4.495 0.022 RESID 98 (N): C 175.242 175.242 174.584 0.658 RESID 98 (N): CA 53.241 53.241 54.624 -1.383 RESID 98 (N): CB 38.891 38.891 36.862 2.029 RESID 98 (N): H 8.049 8.049 8.665 -0.616 RESID 99 (A): N 123.158 123.158 120.739 2.419 RESID 99 (A): HA 4.221 4.221 4.566 -0.345 RESID 99 (A): C 178.318 178.318 176.934 1.384 RESID 99 (A): CA 53.033 53.033 52.078 0.955 RESID 99 (A): CB 19.190 19.190 19.863 -0.672 RESID 99 (A): H 8.074 8.074 7.882 0.192 RESID 100 (T): N 111.603 111.603 111.932 -0.329 RESID 100 (T): HA 4.185 4.185 4.437 -0.252 RESID 100 (T): C 175.165 175.165 175.500 -0.335 RESID 100 (T): CA 62.241 62.241 62.282 -0.041 RESID 100 (T): CB 69.704 69.704 70.293 -0.590 RESID 100 (T): H 7.962 7.962 8.163 -0.201 RESID 101 (E): N 121.750 121.750 118.802 2.948 RESID 101 (E): HA 4.189 4.189 4.559 -0.370 RESID 101 (E): C 176.802 176.802 176.976 -0.174 RESID 101 (E): CA 56.896 56.896 56.605 0.291 RESID 101 (E): CB 30.091 30.091 29.925 0.166 RESID 101 (E): H 8.222 8.222 7.927 0.295 RESID 102 (Q): N 119.603 119.603 120.840 -1.237 RESID 102 (Q): HA 4.151 4.151 4.108 0.043 RESID 102 (Q): C 176.318 176.318 176.024 0.294 RESID 102 (Q): CA 56.038 56.038 57.884 -1.846 RESID 102 (Q): CB 29.479 29.479 29.036 0.443 RESID 102 (Q): H 8.223 8.223 7.572 0.651 RESID 103 (E): N 120.937 120.937 118.622 2.315 RESID 103 (E): HA 4.139 4.139 4.092 0.047 RESID 103 (E): C 177.252 177.252 176.488 0.764 RESID 103 (E): CA 57.052 57.052 57.535 -0.483 RESID 103 (E): CB 30.312 30.312 28.265 2.047 RESID 103 (E): H 8.300 8.300 8.389 -0.089 RESID 104 (G): N 108.984 108.984 112.383 -3.399 RESID 104 (G): C 174.319 174.319 173.670 0.649 RESID 104 (G): CA 45.491 45.491 44.856 0.635 RESID 104 (G): H 8.362 8.362 8.143 0.219 RESID 105 (K): N 119.978 119.978 118.783 1.195 RESID 105 (K): HA 4.265 4.265 4.715 -0.450 RESID 105 (K): C 176.714 176.714 174.677 2.037 RESID 105 (K): CA 56.271 56.271 54.579 1.692 RESID 105 (K): CB 33.275 33.275 34.670 -1.395 RESID 105 (K): H 7.994 7.994 7.617 0.377 RESID 106 (T): N 114.432 114.432 111.821 2.611 RESID 106 (T): HA 4.205 4.205 4.379 -0.174 RESID 106 (T): C 174.055 174.055 173.719 0.336 RESID 106 (T): CA 61.841 61.841 62.160 -0.319 RESID 106 (T): CB 69.768 69.768 69.435 0.333 RESID 106 (T): H 8.030 8.030 8.061 -0.031 RESID 107 (Y): N 122.272 122.272 119.439 2.833 RESID 107 (Y): HA 4.506 4.506 4.938 -0.432 RESID 107 (Y): C 175.340 175.340 174.600 0.740 RESID 107 (Y): CA 57.651 57.651 55.114 2.537 RESID 107 (Y): CB 39.115 39.115 37.615 1.500 RESID 107 (Y): H 8.157 8.157 7.502 0.655 RESID 108 (I): N 123.219 123.219 121.055 2.164 RESID 108 (I): HA 3.988 3.988 4.457 -0.469 RESID 108 (I): C 175.857 175.857 175.543 0.314 RESID 108 (I): CA 60.583 60.583 60.374 0.209 RESID 108 (I): CB 39.016 39.016 39.709 -0.693 RESID 108 (I): H 8.039 8.039 7.371 0.668 RESID 109 (Q): N 124.364 124.364 120.248 4.116 RESID 109 (Q): HA 4.105 4.105 4.075 0.030 RESID 109 (Q): C 176.494 176.494 175.433 1.061 RESID 109 (Q): CA 56.295 56.295 56.596 -0.301 RESID 109 (Q): CB 29.114 29.114 28.308 0.806 RESID 109 (Q): H 8.351 8.351 8.946 -0.595 RESID 110 (G): N 110.412 110.412 106.602 3.810 RESID 110 (G): C 173.945 173.945 174.194 -0.249 RESID 110 (G): CA 45.280 45.280 45.074 0.206 RESID 110 (G): H 8.393 8.393 8.464 -0.071 RESID 111 (E): N 119.844 119.844 119.373 0.471 RESID 111 (E): HA 4.364 4.364 4.633 -0.270 RESID 111 (E): C 176.835 176.835 175.547 1.288 RESID 111 (E): CA 56.102 56.102 55.332 0.770 RESID 111 (E): CB 31.042 31.042 31.335 -0.293 RESID 111 (E): H 8.048 8.048 7.953 0.095 RESID 112 (T): N 115.918 115.918 111.188 4.730 RESID 112 (T): HA 4.542 4.542 5.033 -0.491 RESID 112 (T): C 173.604 173.604 173.469 0.135 RESID 112 (T): CA 59.839 59.839 58.739 1.100 RESID 112 (T): CB 68.958 68.958 70.006 -1.048 RESID 112 (T): H 8.316 8.316 8.134 0.182 RESID 113 (P): HA 4.245 4.245 4.046 0.199 RESID 113 (P): C 178.355 178.355 178.676 -0.321 RESID 113 (P): CA 64.445 64.445 65.527 -1.082 RESID 113 (P): CB 31.900 31.900 31.889 0.011 RESID 114 (E): N 117.729 117.729 117.979 -0.250 RESID 114 (E): HA 4.044 4.044 4.038 0.006 RESID 114 (E): C 178.505 178.505 178.573 -0.068 RESID 114 (E): CA 58.862 58.862 59.647 -0.784 RESID 114 (E): CB 29.464 29.464 28.543 0.921 RESID 114 (E): H 8.486 8.486 8.822 -0.336 RESID 115 (Q): N 120.000 120.000 118.991 1.009 RESID 115 (Q): HA 4.073 4.073 3.986 0.087 RESID 115 (Q): C 177.747 177.747 177.959 -0.212 RESID 115 (Q): CA 57.373 57.373 58.950 -1.577 RESID 115 (Q): CB 28.959 28.959 28.578 0.381 RESID 115 (Q): H 7.950 7.950 7.617 0.333 RESID 116 (A): N 123.137 123.137 121.238 1.899 RESID 116 (A): HA 4.054 4.054 4.137 -0.083 RESID 116 (A): C 179.219 179.219 180.075 -0.856 RESID 116 (A): CA 54.150 54.150 54.848 -0.698 RESID 116 (A): CB 18.688 18.688 18.358 0.330 RESID 116 (A): H 8.308 8.308 7.917 0.391 RESID 117 (N): N 115.870 115.870 118.452 -2.582 RESID 117 (N): HA 4.493 4.493 4.639 -0.146 RESID 117 (N): C 176.252 176.252 177.480 -1.228 RESID 117 (N): CA 54.662 54.662 56.449 -1.787 RESID 117 (N): CB 38.772 38.772 38.402 0.370 RESID 117 (N): H 8.216 8.216 8.132 0.084 RESID 118 (A): N 121.741 121.741 121.237 0.504 RESID 118 (A): HA 4.086 4.086 4.395 -0.309 RESID 118 (A): C 179.153 179.153 179.157 -0.004 RESID 118 (A): CA 54.154 54.154 53.706 0.448 RESID 118 (A): CB 18.741 18.741 18.683 0.058 RESID 118 (A): H 7.852 7.852 8.170 -0.318 RESID 119 (R): N 117.528 117.528 119.483 -1.955 RESID 119 (R): HA 4.014 4.014 4.098 -0.084 RESID 119 (R): C 177.593 177.593 178.090 -0.497 RESID 119 (R): CA 58.086 58.086 58.638 -0.552 RESID 119 (R): CB 30.387 30.387 30.166 0.221 RESID 119 (R): H 7.897 7.897 7.763 0.134 RESID 120 (Y): N 119.079 119.079 118.553 0.526 RESID 120 (Y): HA 4.347 4.347 4.317 0.030 RESID 120 (Y): C 176.549 176.549 175.697 0.852 RESID 120 (Y): CA 59.157 59.157 59.630 -0.473 RESID 120 (Y): CB 38.425 38.425 38.943 -0.518 RESID 120 (Y): H 7.861 7.861 7.674 0.187 RESID 121 (L): N 120.192 120.192 120.722 -0.530 RESID 121 (L): HA 4.036 4.036 4.332 -0.296 RESID 121 (L): C 178.076 178.076 176.395 1.681 RESID 121 (L): CA 55.859 55.859 54.880 0.979 RESID 121 (L): CB 42.330 42.330 40.295 2.035 RESID 121 (L): H 7.906 7.906 7.416 0.490 RESID 122 (K): N 119.592 119.592 123.732 -4.140 RESID 122 (K): HA 4.107 4.107 4.531 -0.424 RESID 122 (K): C 177.076 177.076 174.995 2.081 RESID 122 (K): CA 57.162 57.162 55.578 1.585 RESID 122 (K): CB 32.829 32.829 35.089 -2.260 RESID 122 (K): H 7.837 7.837 8.035 -0.198 RESID 123 (R): N 120.579 120.579 121.795 -1.216 RESID 123 (R): HA 4.205 4.205 4.709 -0.504 RESID 123 (R): C 177.000 177.000 174.621 2.379 RESID 123 (R): CA 56.805 56.805 55.119 1.686 RESID 123 (R): CB 30.714 30.714 31.499 -0.785 RESID 123 (R): H 7.963 7.963 8.441 -0.478 RESID 124 (V): N 119.201 119.201 120.817 -1.616 RESID 124 (V): HA 3.972 3.972 4.300 -0.328 RESID 124 (V): C 177.109 177.109 176.208 0.901 RESID 124 (V): CA 62.807 62.807 62.120 0.687 RESID 124 (V): CB 32.573 32.573 33.357 -0.784 RESID 124 (V): H 8.021 8.021 8.833 -0.812 RESID 125 (G): N 110.920 110.920 111.677 -0.757 RESID 125 (G): C 174.121 174.121 174.289 -0.168 RESID 125 (G): CA 45.477 45.477 46.095 -0.618 RESID 125 (G): H 8.232 8.232 8.143 0.089 RESID 126 (A): N 122.742 122.742 124.725 -1.983 RESID 126 (A): HA 4.200 4.200 4.598 -0.398 RESID 126 (A): C 177.835 177.835 177.143 0.692 RESID 126 (A): CA 52.604 52.604 52.113 0.491 RESID 126 (A): CB 19.365 19.365 19.684 -0.319 RESID 126 (A): H 7.975 7.975 7.931 0.044 RESID 127 (A): N 121.841 121.841 121.578 0.263 RESID 127 (A): HA 4.167 4.167 4.108 0.059 RESID 127 (A): C 177.747 177.747 177.022 0.725 RESID 127 (A): CA 52.630 52.630 53.879 -1.249 RESID 127 (A): CB 19.223 19.223 16.754 2.469 RESID 127 (A): H 8.167 8.167 8.447 -0.280 RESID 128 (N): N 116.418 116.418 119.219 -2.801 RESID 128 (N): HA 4.583 4.583 4.729 -0.146 RESID 128 (N): C 175.131 175.131 173.679 1.452 RESID 128 (N): CA 53.322 53.322 52.846 0.475 RESID 128 (N): CB 38.847 38.847 39.557 -0.710 RESID 128 (N): H 8.215 8.215 8.257 -0.042 RESID 129 (N): N 118.026 118.026 123.085 -5.059 RESID 129 (N): HA 4.567 4.567 4.993 -0.426 RESID 129 (N): C 175.155 175.155 173.884 1.271 RESID 129 (N): CA 53.480 53.480 53.304 0.176 RESID 129 (N): CB 38.787 38.787 39.159 -0.372 RESID 129 (N): H 8.224 8.224 8.660 -0.436 RESID 130 (Q): N 119.026 119.026 120.603 -1.577 RESID 130 (Q): HA 4.185 4.185 4.708 -0.523 RESID 130 (Q): C 175.568 175.568 174.527 1.041 RESID 130 (Q): CA 56.182 56.182 55.580 0.602 RESID 130 (Q): CB 29.460 29.460 31.620 -2.160 RESID 130 (Q): H 8.218 8.218 8.336 -0.118 RESID 131 (N): N 119.416 119.416 119.197 0.219 RESID 131 (N): HA 4.878 4.878 5.141 -0.263 RESID 131 (N): C 173.421 173.421 172.965 0.456 RESID 131 (N): CA 51.273 51.273 52.266 -0.993 RESID 131 (N): CB 38.907 38.907 40.312 -1.405 RESID 131 (N): H 8.350 8.350 8.808 -0.458 RESID 132 (P): HA 4.307 4.307 4.861 -0.554 RESID 132 (P): C 176.890 176.890 176.269 0.621 RESID 132 (P): CA 63.235 63.235 62.770 0.465 RESID 132 (P): CB 32.138 32.138 32.813 -0.675 RESID 133 (A): N 122.558 122.558 122.608 -0.050 RESID 133 (A): HA 4.202 4.202 4.716 -0.514 RESID 133 (A): C 177.747 177.747 178.034 -0.287 RESID 133 (A): CA 52.465 52.465 54.506 -2.041 RESID 133 (A): CB 19.155 19.155 18.334 0.821 RESID 133 (A): H 8.187 8.187 8.923 -0.736 RESID 134 (A): N 122.193 122.193 120.092 2.101 RESID 134 (A): HA 4.163 4.163 4.865 -0.702 RESID 134 (A): C 177.953 177.953 175.429 2.524 RESID 134 (A): CA 52.725 52.725 51.615 1.110 RESID 134 (A): CB 19.312 19.312 19.268 0.044 RESID 134 (A): H 8.038 8.038 8.033 0.005 RESID 135 (E): N 118.884 118.884 120.421 -1.537 RESID 135 (E): HA 4.136 4.136 4.882 -0.746 RESID 135 (E): C 176.274 176.274 174.806 1.468 RESID 135 (E): CA 56.686 56.686 56.321 0.365 RESID 135 (E): CB 30.476 30.476 31.777 -1.302 RESID 135 (E): H 8.231 8.231 8.779 -0.548 RESID 136 (D): N 120.916 120.916 121.399 -0.483 RESID 136 (D): HA 4.480 4.480 4.773 -0.293 RESID 136 (D): C 176.615 176.615 176.830 -0.215 RESID 136 (D): CA 54.701 54.701 53.439 1.262 RESID 136 (D): CB 41.317 41.317 42.288 -0.971 RESID 136 (D): H 8.258 8.258 8.099 0.159 RESID 137 (K): N 121.719 121.719 119.697 2.022 RESID 137 (K): HA 4.210 4.210 4.004 0.206 RESID 137 (K): C 177.483 177.483 178.157 -0.674 RESID 137 (K): CA 56.745 56.745 57.724 -0.979 RESID 137 (K): CB 32.522 32.522 31.502 1.020 RESID 137 (K): H 8.284 8.284 8.635 -0.351 RESID 138 (G): N 108.480 108.480 107.799 0.681 RESID 138 (G): C 174.154 174.154 174.364 -0.210 RESID 138 (G): CA 45.663 45.663 46.495 -0.832 RESID 138 (G): H 8.377 8.377 8.281 0.096 RESID 139 (A): N 122.732 122.732 120.755 1.977 RESID 139 (A): HA 4.300 4.300 4.699 -0.399 RESID 139 (A): C 178.164 178.164 177.543 0.621 RESID 139 (A): CA 52.793 52.793 51.406 1.387 RESID 139 (A): CB 19.354 19.354 18.724 0.630 RESID 139 (A): H 8.006 8.006 7.693 0.313 RESID 140 (T): N 112.414 112.414 115.201 -2.787 RESID 140 (T): HA 4.285 4.285 4.099 0.186 RESID 140 (T): C 174.670 174.670 174.671 -0.001 RESID 140 (T): CA 61.672 61.672 64.384 -2.712 RESID 140 (T): CB 69.764 69.764 69.042 0.722 RESID 140 (T): H 8.091 8.091 7.954 0.137 RESID 141 (T): N 118.127 118.127 114.502 3.625 RESID 141 (T): HA 4.538 4.538 4.684 -0.146 RESID 141 (T): C 172.989 172.989 173.296 -0.307 RESID 141 (T): CA 59.935 59.935 60.636 -0.701 RESID 141 (T): CB 69.680 69.680 69.650 0.030 RESID 141 (T): H 8.135 8.135 7.680 0.455 RESID 142 (P): HA 4.305 4.305 4.328 -0.023 RESID 142 (P): C 177.098 177.098 177.650 -0.552 RESID 142 (P): CA 63.549 63.549 63.708 -0.159 RESID 142 (P): CB 32.102 32.102 32.176 -0.074 RESID 143 (A): N 123.195 123.195 120.126 3.069 RESID 143 (A): HA 4.205 4.205 4.092 0.113 RESID 143 (A): C 178.307 178.307 176.262 2.045 RESID 143 (A): CA 52.886 52.886 52.836 0.050 RESID 143 (A): CB 19.282 19.282 17.948 1.334 RESID 143 (A): H 8.327 8.327 8.359 -0.032 RESID 144 (S): N 114.303 114.303 111.697 2.606 RESID 144 (S): HA 4.324 4.324 4.533 -0.209 RESID 144 (S): C 175.231 175.231 173.581 1.650 RESID 144 (S): CA 58.478 58.478 58.023 0.455 RESID 144 (S): CB 63.893 63.893 63.953 -0.060 RESID 144 (S): H 8.192 8.192 8.018 0.174 RESID 145 (K): N 122.586 122.586 123.492 -0.906 RESID 145 (K): HA 4.175 4.175 4.599 -0.424 RESID 145 (K): C 177.331 177.331 175.301 2.030 RESID 145 (K): CA 57.218 57.218 56.770 0.448 RESID 145 (K): CB 32.760 32.760 33.497 -0.737 RESID 145 (K): H 8.343 8.343 8.447 -0.104 RESID 146 (E): N 120.369 120.369 120.500 -0.131 RESID 146 (E): HA 4.140 4.140 4.732 -0.592 RESID 146 (E): C 177.356 177.356 175.186 2.170 RESID 146 (E): CA 56.956 56.956 55.448 1.508 RESID 146 (E): CB 29.880 29.880 32.861 -2.981 RESID 146 (E): H 8.267 8.267 8.219 0.048 RESID 147 (E): N 120.931 120.931 119.506 1.425 RESID 147 (E): HA 4.119 4.119 4.839 -0.720 RESID 147 (E): C 177.176 177.176 174.499 2.677 RESID 147 (E): CA 57.401 57.401 55.504 1.897 RESID 147 (E): CB 30.145 30.145 31.993 -1.848 RESID 147 (E): H 8.237 8.237 8.738 -0.501 RESID 148 (A): N 123.637 123.637 124.830 -1.193 RESID 148 (A): HA 4.163 4.163 4.439 -0.276 RESID 148 (A): C 178.562 178.562 175.951 2.611 RESID 148 (A): CA 53.382 53.382 51.652 1.730 RESID 148 (A): CB 18.897 18.897 19.283 -0.386 RESID 148 (A): H 8.167 8.167 8.098 0.069 RESID 149 (K): N 118.968 118.968 121.465 -2.497 RESID 149 (K): HA 4.147 4.147 4.161 -0.014 RESID 149 (K): C 177.645 177.645 175.900 1.745 RESID 149 (K): CA 57.162 57.162 57.048 0.114 RESID 149 (K): CB 32.812 32.812 31.450 1.362 RESID 149 (K): H 8.048 8.048 8.021 0.027 RESID 150 (K): N 121.244 121.244 124.215 -2.971 RESID 150 (K): HA 4.147 4.147 4.730 -0.583 RESID 150 (K): C 177.582 177.582 175.297 2.285 RESID 150 (K): CA 57.401 57.401 55.361 2.040 RESID 150 (K): CB 32.994 32.994 34.593 -1.599 RESID 150 (K): H 8.131 8.131 8.419 -0.288 RESID 151 (S): N 115.843 115.843 115.690 0.153 RESID 151 (S): HA 4.311 4.311 4.631 -0.320 RESID 151 (S): C 175.417 175.417 172.834 2.583 RESID 151 (S): CA 59.247 59.247 57.860 1.387 RESID 151 (S): CB 63.593 63.593 64.645 -1.052 RESID 151 (S): H 8.229 8.229 8.702 -0.473 RESID 152 (E): N 122.338 122.338 121.213 1.125 RESID 152 (E): HA 4.144 4.144 5.209 -1.065 RESID 152 (E): C 177.135 177.135 174.651 2.484 RESID 152 (E): CA 57.430 57.430 55.158 2.272 RESID 152 (E): CB 30.208 30.208 32.230 -2.022 RESID 152 (E): H 8.312 8.312 8.721 -0.409 RESID 153 (A): N 123.058 123.058 122.297 0.761 RESID 153 (A): HA 4.130 4.130 4.431 -0.301 RESID 153 (A): C 178.426 178.426 175.511 2.915 RESID 153 (A): CA 53.321 53.321 51.602 1.719 RESID 153 (A): CB 18.996 18.996 19.976 -0.980 RESID 153 (A): H 8.092 8.092 8.135 -0.043 RESID 154 (A): N 121.307 121.307 121.679 -0.372 RESID 154 (A): HA 4.150 4.150 4.841 -0.691 RESID 154 (A): C 178.483 178.483 176.621 1.862 RESID 154 (A): CA 53.174 53.174 51.421 1.753 RESID 154 (A): CB 19.013 19.013 20.829 -1.817 RESID 154 (A): H 8.013 8.013 8.309 -0.296 RESID 155 (A): N 121.517 121.517 122.769 -1.252 RESID 155 (A): HA 4.150 4.150 4.381 -0.231 RESID 155 (A): C 178.670 178.670 176.618 2.052 RESID 155 (A): CA 53.136 53.136 51.983 1.153 RESID 155 (A): CB 19.055 19.055 19.350 -0.295 RESID 155 (A): H 7.986 7.986 8.347 -0.361 RESID 156 (K): N 118.967 118.967 121.511 -2.544 RESID 156 (K): HA 4.123 4.123 4.459 -0.336 RESID 156 (K): C 177.120 177.120 175.505 1.615 RESID 156 (K): CA 57.118 57.118 55.864 1.254 RESID 156 (K): CB 32.901 32.901 33.626 -0.725 RESID 156 (K): H 8.054 8.054 8.834 -0.780 RESID 157 (N): N 117.758 117.758 121.259 -3.501 RESID 157 (N): HA 4.500 4.500 4.583 -0.083 RESID 157 (N): C 175.326 175.326 175.661 -0.335 RESID 157 (N): CA 54.458 54.458 53.514 0.944 RESID 157 (N): CB 38.994 38.994 38.843 0.151 RESID 157 (N): H 8.207 8.207 8.580 -0.373 RESID 158 (A): N 123.238 123.238 122.347 0.891 RESID 158 (A): HA 4.194 4.194 4.139 0.055 RESID 158 (A): C 178.494 178.494 176.352 2.142 RESID 158 (A): CA 53.028 53.028 52.504 0.524 RESID 158 (A): CB 19.069 19.069 18.236 0.833 RESID 158 (A): H 8.066 8.066 7.961 0.105 RESID 159 (G): N 106.816 106.816 106.711 0.105 RESID 159 (G): C 174.529 174.529 172.861 1.668 RESID 159 (G): CA 45.508 45.508 44.904 0.604 RESID 159 (G): H 8.262 8.262 8.221 0.041 RESID 160 (K): N 119.667 119.667 120.422 -0.755 RESID 160 (K): HA 4.204 4.204 4.668 -0.464 RESID 160 (K): C 176.769 176.769 175.433 1.336 RESID 160 (K): CA 56.333 56.333 56.841 -0.508 RESID 160 (K): CB 33.206 33.206 32.927 0.279 RESID 160 (K): H 7.972 7.972 8.344 -0.372 RESID 161 (A): N 124.164 124.164 126.637 -2.473 RESID 161 (A): HA 4.204 4.204 4.576 -0.372 RESID 161 (A): C 177.692 177.692 176.704 0.988 RESID 161 (A): CA 52.607 52.607 52.239 0.368 RESID 161 (A): CB 19.264 19.264 19.053 0.211 RESID 161 (A): H 8.220 8.220 8.498 -0.278 RESID 162 (A): N 122.558 122.558 121.477 1.081 RESID 162 (A): HA 4.196 4.196 4.153 0.043 RESID 162 (A): C 178.479 178.479 177.757 0.722 RESID 162 (A): CA 52.814 52.814 51.640 1.174 RESID 162 (A): CB 19.324 19.324 18.360 0.963 RESID 162 (A): H 8.145 8.145 8.304 -0.159 RESID 163 (G): N 107.088 107.088 108.008 -0.920 RESID 163 (G): C 174.176 174.176 173.996 0.180 RESID 163 (G): CA 45.398 45.398 44.643 0.755 RESID 163 (G): H 8.221 8.221 8.408 -0.187 RESID 164 (K): N 119.914 119.914 122.080 -2.166 RESID 164 (K): HA 4.208 4.208 4.312 -0.104 RESID 164 (K): C 176.285 176.285 176.434 -0.149 RESID 164 (K): CA 56.210 56.210 56.492 -0.282 RESID 164 (K): CB 33.330 33.330 32.514 0.816 RESID 164 (K): H 7.985 7.985 7.720 0.265 RESID 165 (A): N 124.487 124.487 128.313 -3.826 RESID 165 (A): HA 4.207 4.207 4.560 -0.353 RESID 165 (A): C 177.450 177.450 176.166 1.284 RESID 165 (A): CA 52.085 52.085 51.469 0.616 RESID 165 (A): CB 19.379 19.379 19.740 -0.361 RESID 165 (A): H 8.195 8.195 8.566 -0.371 RESID 166 (L): N 122.587 122.587 122.370 0.217 RESID 166 (L): HA 4.490 4.490 4.656 -0.166 RESID 166 (L): C 175.557 175.557 174.760 0.797 RESID 166 (L): CA 52.863 52.863 53.164 -0.301 RESID 166 (L): CB 41.637 41.637 43.065 -1.428 RESID 166 (L): H 8.171 8.171 8.336 -0.165 RESID 167 (P): HA 4.329 4.329 4.565 -0.236 RESID 167 (P): C 177.120 177.120 176.076 1.044 RESID 167 (P): CA 62.975 62.975 62.712 0.263 RESID 167 (P): CB 32.288 32.288 30.953 1.335 RESID 168 (K): N 121.028 121.028 125.424 -4.396 RESID 168 (K): HA 4.232 4.232 4.625 -0.393 RESID 168 (K): C 177.186 177.186 175.397 1.789 RESID 168 (K): CA 56.533 56.533 56.653 -0.120 RESID 168 (K): CB 33.177 33.177 33.565 -0.388 RESID 168 (K): H 8.407 8.407 8.297 0.110 RESID 169 (T): N 114.199 114.199 117.019 -2.820 RESID 169 (T): HA 4.302 4.302 4.667 -0.365 RESID 169 (T): C 174.626 174.626 172.959 1.667 RESID 169 (T): CA 61.484 61.484 61.158 0.326 RESID 169 (T): CB 69.446 69.446 69.432 0.014 RESID 169 (T): H 8.066 8.066 8.169 -0.103 RESID 170 (S): N 117.128 117.128 117.475 -0.347 RESID 170 (S): HA 4.670 4.670 4.873 -0.203 RESID 170 (S): C 174.275 174.275 172.999 1.276 RESID 170 (S): CA 58.323 58.323 57.652 0.671 RESID 170 (S): CB 63.519 63.519 64.579 -1.060 RESID 170 (S): H 8.252 8.252 8.507 -0.255 RESID 171 (A): N 125.482 125.482 124.900 0.582 RESID 171 (A): HA 4.238 4.238 4.728 -0.490 RESID 171 (A): C 177.683 177.683 177.454 0.229 RESID 171 (A): CA 52.580 52.580 51.711 0.869 RESID 171 (A): CB 19.397 19.397 18.783 0.614 RESID 171 (A): H 8.256 8.256 8.512 -0.256 RESID 172 (V): N 118.703 118.703 118.178 0.525 RESID 172 (V): HA 3.906 3.906 4.290 -0.384 RESID 172 (V): C 176.077 176.077 175.677 0.400 RESID 172 (V): CA 62.194 62.194 63.269 -1.075 RESID 172 (V): CB 32.858 32.858 32.428 0.430 RESID 172 (V): H 7.944 7.944 8.202 -0.258 RESID 173 (K): N 124.438 124.438 123.995 0.443 RESID 173 (K): C 176.175 176.175 174.538 1.637 RESID 173 (K): CA 57.432 57.432 55.454 1.978 RESID 173 (K): CB 29.838 29.838 35.376 -5.538 RESID 173 (K): H 8.225 8.225 8.893 -0.668 N HA C CA CB H RESID 3 (D): -1.149 ----- -0.955 0.747 -0.251 0.248 RESID 4 (E): 2.209 -0.150 1.287 0.682 -0.335 0.094 RESID 5 (A): -1.479 -0.502 1.447 1.010 0.180 0.518 RESID 6 (T): -3.395 -0.306 0.535 1.192 0.681 -0.623 RESID 7 (D): 0.102 0.115 1.162 -0.014 -0.165 0.222 RESID 8 (A): 1.417 -0.274 1.060 0.542 -0.848 -0.177 RESID 9 (A): -0.779 -0.568 2.335 1.106 -1.472 0.058 RESID 10 (R): -0.382 -0.437 0.678 1.857 1.107 -0.573 RESID 11 (N): -2.257 -0.121 -0.352 0.388 0.301 -0.200 RESID 12 (N): -3.138 0.046 -0.301 -0.535 -0.218 -0.372 RESID 13 (D): 2.818 0.097 0.852 -0.973 0.708 -0.105 RESID 14 (G): 2.522 ----- 1.402 0.587 ----- -0.194 RESID 15 (A): -0.214 -0.218 1.755 1.635 0.270 0.172 RESID 16 (Y): 0.585 0.339 0.193 -2.791 2.422 -0.533 RESID 17 (Y): 5.142 -0.551 -0.203 0.672 -0.305 0.411 RESID 18 (L): 1.723 -0.301 0.091 0.158 -0.327 0.123 RESID 19 (Q): 4.145 0.241 1.601 -0.274 2.599 -0.199 RESID 20 (T): 0.255 -0.063 1.443 0.114 0.356 -0.230 RESID 21 (Q): 2.659 -0.071 1.542 0.358 0.905 0.080 RESID 22 (F): -1.788 0.032 0.432 -0.312 1.781 -0.239 RESID 23 (T): 1.557 -0.156 0.178 0.975 0.124 0.701 RESID 24 (N): -0.966 0.111 1.405 0.289 0.870 -0.501 RESID 25 (A): -4.416 -0.499 0.763 2.054 -1.695 -0.068 RESID 26 (D): -3.276 -0.017 1.222 -0.669 -0.517 0.236 RESID 27 (K): 2.646 -0.026 2.202 0.394 0.387 -0.646 RESID 28 (V): 1.495 -0.460 0.788 1.284 -2.043 0.552 RESID 29 (N): -0.597 0.101 1.796 0.254 -0.193 -0.333 RESID 30 (E): -0.873 0.238 -0.171 -0.330 0.236 0.277 RESID 31 (Y): 5.008 -0.367 0.278 2.178 1.207 0.873 RESID 32 (L): -1.802 -0.239 1.381 0.459 0.062 0.576 RESID 33 (A): 0.977 0.019 1.334 0.402 -0.473 -0.020 RESID 34 (Q): -2.463 -0.041 0.186 -0.173 -0.378 0.025 RESID 35 (H): -2.415 -0.135 -1.122 0.360 -1.726 -0.809 RESID 36 (D): -0.418 -0.311 -1.168 0.756 2.925 -0.544 RESID 37 (G): -2.882 ----- 0.910 0.234 ----- -0.077 RESID 38 (E): -0.039 -0.058 0.639 0.455 0.300 0.070 RESID 39 (I): 1.537 -0.389 0.161 -0.447 -0.158 -0.132 RESID 40 (R): -1.890 -0.276 0.806 2.676 1.156 -0.315 RESID 41 (A): -2.937 0.021 1.530 0.092 0.034 -0.131 RESID 42 (E): -0.705 0.121 1.547 0.619 0.066 -0.467 RESID 43 (A): 1.380 -0.153 -1.531 0.448 -0.968 0.356 RESID 44 (A): -5.105 0.208 -0.631 -0.292 -0.154 0.152 RESID 45 (A): -2.015 -0.175 0.468 -0.577 -0.042 -0.579 RESID 46 (D): 3.146 -0.083 0.341 0.197 1.538 0.109 RESID 47 (P): ----- -0.256 1.667 0.321 0.174 ----- RESID 48 (A): -0.424 -0.064 1.308 0.450 -0.162 0.085 RESID 49 (V): 2.018 -0.320 -0.387 0.049 -0.761 0.139 RESID 50 (V): 2.209 -0.101 2.555 0.334 1.318 0.167 RESID 51 (A): -2.072 0.251 1.527 -0.137 0.143 -0.260 RESID 52 (A): 0.794 0.161 1.321 -0.247 0.077 -0.131 RESID 53 (K): 3.383 -0.064 -0.960 -0.899 -0.161 1.151 RESID 54 (A): -0.076 0.007 1.893 0.447 -0.688 -0.314 RESID 55 (A): -1.629 -0.142 0.266 0.556 -0.922 -0.490 RESID 56 (L): -0.635 0.062 0.107 -0.534 0.695 -0.849 RESID 57 (D): -0.332 -0.097 -0.085 -0.303 -0.502 0.554 RESID 58 (A): -1.111 -0.153 0.079 -0.458 -1.019 -0.648 RESID 59 (V): -1.932 0.045 -0.648 -0.191 0.653 -0.077 RESID 60 (E): 1.138 -0.173 0.189 -1.511 1.167 0.676 RESID 61 (G): 4.361 ----- 0.752 0.885 ----- -0.066 RESID 62 (G): 0.632 ----- 0.092 0.687 ----- -0.146 RESID 63 (S): -0.147 0.193 0.384 1.175 0.083 0.159 RESID 64 (H): ----- 0.071 -1.549 -1.609 -0.986 ----- RESID 65 (N): -2.727 0.152 -1.450 -0.688 -0.295 -0.064 RESID 66 (Y): -2.199 -0.408 -0.741 0.340 0.559 -0.597 RESID 67 (G): -1.040 ----- 1.078 0.189 ----- -0.250 RESID 68 (E): -0.127 -0.046 0.465 0.036 0.417 -0.027 RESID 69 (V): -0.517 -0.042 2.360 1.063 -0.078 -0.627 RESID 70 (K): 2.529 0.019 -0.035 0.902 0.881 0.174 RESID 71 (A): -0.433 -0.036 1.302 0.216 -0.016 0.160 RESID 72 (A): -2.324 0.060 2.188 -0.029 -0.161 -0.076 RESID 73 (Y): -0.162 0.045 -1.986 0.396 -0.362 -0.964 RESID 74 (E): 0.651 -0.042 0.748 0.133 -0.530 0.077 RESID 75 (A): -2.695 0.077 0.590 -0.071 -0.120 0.044 RESID 76 (A): -0.899 0.043 1.779 0.010 -1.290 -0.575 RESID 77 (F): -0.301 -0.271 -0.107 0.964 -0.490 0.581 RESID 78 (N): -0.001 -0.254 -0.132 0.400 0.353 0.021 RESID 79 (N): -3.558 -0.032 0.689 -0.159 -0.153 -0.540 RESID 80 (A): 0.927 0.146 -0.132 0.023 1.150 -0.379 RESID 81 (F): -0.817 -0.472 -0.289 -0.281 0.176 0.486 RESID 82 (N): -1.837 -0.133 0.056 0.077 -0.207 -0.274 RESID 83 (A): -1.549 0.163 2.363 0.216 -0.409 -0.384 RESID 84 (V): 0.530 0.017 0.848 0.160 0.831 0.186 RESID 85 (R): 0.698 -0.197 -0.116 1.198 0.387 0.498 RESID 86 (N): -2.628 -0.132 0.463 0.004 -0.438 -0.445 RESID 87 (K): -0.833 -0.030 0.848 0.041 -0.677 -0.444 RESID 88 (Y): 0.719 -0.099 1.019 0.780 -0.286 0.146 RESID 89 (V): 1.522 -0.249 0.004 0.353 0.208 0.275 RESID 90 (Q): -1.127 0.086 0.761 -0.415 -0.506 -0.628 RESID 91 (R): -0.093 -0.026 0.293 -0.301 0.534 -0.112 RESID 92 (F): -1.252 -0.305 0.150 0.080 0.128 -0.541 RESID 93 (Q): -1.367 -0.028 -0.499 -0.521 -0.013 -0.052 RESID 94 (A): -3.112 -0.380 1.364 0.504 0.086 -0.298 RESID 95 (T): -4.519 -0.552 1.174 0.832 0.215 -0.094 RESID 96 (Y): 0.604 -0.405 0.230 0.165 -2.319 -0.246 RESID 97 (N): 2.723 -0.309 -1.267 0.208 0.056 0.130 RESID 98 (N): 1.001 0.022 0.658 -1.383 2.029 -0.616 RESID 99 (A): 2.419 -0.345 1.384 0.955 -0.672 0.192 RESID 100 (T): -0.329 -0.252 -0.335 -0.041 -0.590 -0.201 RESID 101 (E): 2.948 -0.370 -0.174 0.291 0.166 0.295 RESID 102 (Q): -1.237 0.043 0.294 -1.846 0.443 0.651 RESID 103 (E): 2.315 0.047 0.764 -0.483 2.047 -0.089 RESID 104 (G): -3.399 ----- 0.649 0.635 ----- 0.219 RESID 105 (K): 1.195 -0.450 2.037 1.692 -1.395 0.377 RESID 106 (T): 2.611 -0.174 0.336 -0.319 0.333 -0.031 RESID 107 (Y): 2.833 -0.432 0.740 2.537 1.500 0.655 RESID 108 (I): 2.164 -0.469 0.314 0.209 -0.693 0.668 RESID 109 (Q): 4.116 0.030 1.061 -0.301 0.806 -0.595 RESID 110 (G): 3.810 ----- -0.249 0.206 ----- -0.071 RESID 111 (E): 0.471 -0.270 1.288 0.770 -0.293 0.095 RESID 112 (T): 4.730 -0.491 0.135 1.100 -1.048 0.182 RESID 113 (P): ----- 0.199 -0.321 -1.082 0.011 ----- RESID 114 (E): -0.250 0.006 -0.068 -0.784 0.921 -0.336 RESID 115 (Q): 1.009 0.087 -0.212 -1.577 0.381 0.333 RESID 116 (A): 1.899 -0.083 -0.856 -0.698 0.330 0.391 RESID 117 (N): -2.582 -0.146 -1.228 -1.787 0.370 0.084 RESID 118 (A): 0.504 -0.309 -0.004 0.448 0.058 -0.318 RESID 119 (R): -1.955 -0.084 -0.497 -0.552 0.221 0.134 RESID 120 (Y): 0.526 0.030 0.852 -0.473 -0.518 0.187 RESID 121 (L): -0.530 -0.296 1.681 0.979 2.035 0.490 RESID 122 (K): -4.140 -0.424 2.081 1.585 -2.260 -0.198 RESID 123 (R): -1.216 -0.504 2.379 1.686 -0.785 -0.478 RESID 124 (V): -1.616 -0.328 0.901 0.687 -0.784 -0.812 RESID 125 (G): -0.757 ----- -0.168 -0.618 ----- 0.089 RESID 126 (A): -1.983 -0.398 0.692 0.491 -0.319 0.044 RESID 127 (A): 0.263 0.059 0.725 -1.249 2.469 -0.280 RESID 128 (N): -2.801 -0.146 1.452 0.475 -0.710 -0.042 RESID 129 (N): -5.059 -0.426 1.271 0.176 -0.372 -0.436 RESID 130 (Q): -1.577 -0.523 1.041 0.602 -2.160 -0.118 RESID 131 (N): 0.219 -0.263 0.456 -0.993 -1.405 -0.458 RESID 132 (P): ----- -0.554 0.621 0.465 -0.675 ----- RESID 133 (A): -0.050 -0.514 -0.287 -2.041 0.821 -0.736 RESID 134 (A): 2.101 -0.702 2.524 1.110 0.044 0.005 RESID 135 (E): -1.537 -0.746 1.468 0.365 -1.302 -0.548 RESID 136 (D): -0.483 -0.293 -0.215 1.262 -0.971 0.159 RESID 137 (K): 2.022 0.206 -0.674 -0.979 1.020 -0.351 RESID 138 (G): 0.681 ----- -0.210 -0.832 ----- 0.096 RESID 139 (A): 1.977 -0.399 0.621 1.387 0.630 0.313 RESID 140 (T): -2.787 0.186 -0.001 -2.712 0.722 0.137 RESID 141 (T): 3.625 -0.146 -0.307 -0.701 0.030 0.455 RESID 142 (P): ----- -0.023 -0.552 -0.159 -0.074 ----- RESID 143 (A): 3.069 0.113 2.045 0.050 1.334 -0.032 RESID 144 (S): 2.606 -0.209 1.650 0.455 -0.060 0.174 RESID 145 (K): -0.906 -0.424 2.030 0.448 -0.737 -0.104 RESID 146 (E): -0.131 -0.592 2.170 1.508 -2.981 0.048 RESID 147 (E): 1.425 -0.720 2.677 1.897 -1.848 -0.501 RESID 148 (A): -1.193 -0.276 2.611 1.730 -0.386 0.069 RESID 149 (K): -2.497 -0.014 1.745 0.114 1.362 0.027 RESID 150 (K): -2.971 -0.583 2.285 2.040 -1.599 -0.288 RESID 151 (S): 0.153 -0.320 2.583 1.387 -1.052 -0.473 RESID 152 (E): 1.125 -1.065 2.484 2.272 -2.022 -0.409 RESID 153 (A): 0.761 -0.301 2.915 1.719 -0.980 -0.043 RESID 154 (A): -0.372 -0.691 1.862 1.753 -1.817 -0.296 RESID 155 (A): -1.252 -0.231 2.052 1.153 -0.295 -0.361 RESID 156 (K): -2.544 -0.336 1.615 1.254 -0.725 -0.780 RESID 157 (N): -3.501 -0.083 -0.335 0.944 0.151 -0.373 RESID 158 (A): 0.891 0.055 2.142 0.524 0.833 0.105 RESID 159 (G): 0.105 ----- 1.668 0.604 ----- 0.041 RESID 160 (K): -0.755 -0.464 1.336 -0.508 0.279 -0.372 RESID 161 (A): -2.473 -0.372 0.988 0.368 0.211 -0.278 RESID 162 (A): 1.081 0.043 0.722 1.174 0.963 -0.159 RESID 163 (G): -0.920 ----- 0.180 0.755 ----- -0.187 RESID 164 (K): -2.166 -0.104 -0.149 -0.282 0.816 0.265 RESID 165 (A): -3.826 -0.353 1.284 0.616 -0.361 -0.371 RESID 166 (L): 0.217 -0.166 0.797 -0.301 -1.428 -0.165 RESID 167 (P): ----- -0.236 1.044 0.263 1.335 ----- RESID 168 (K): -4.396 -0.393 1.789 -0.120 -0.388 0.110 RESID 169 (T): -2.820 -0.365 1.667 0.326 0.014 -0.103 RESID 170 (S): -0.347 -0.203 1.276 0.671 -1.060 -0.255 RESID 171 (A): 0.582 -0.490 0.229 0.869 0.614 -0.256 RESID 172 (V): 0.525 -0.384 0.400 -1.075 0.430 -0.258 RESID 173 (K): 0.443 ----- 1.637 1.978 -5.538 -0.668 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 165 Average Difference: 0.206 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 180 Average Difference: 0.152 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 172 Average Difference: -0.689 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 172 Average Difference: -0.271 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 161 Average Difference: 0.052 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 165 Average Difference: 0.082 +/- 0.376 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 175.075 -1.460 RESID 2 (A): CA 51.931 51.931 51.825 0.106 RESID 2 (A): CB 19.336 19.336 20.942 -1.606 RESID 3 (D): N 119.221 119.221 120.802 -1.581 RESID 3 (D): C 176.000 176.000 175.058 0.942 RESID 3 (D): CA 54.671 54.671 53.341 1.330 RESID 3 (D): CB 41.168 41.168 42.046 -0.878 RESID 3 (D): H 8.604 8.604 8.222 0.383 RESID 4 (E): N 120.721 120.721 119.143 1.578 RESID 4 (E): HA 4.141 4.141 4.122 0.019 RESID 4 (E): C 176.725 176.725 174.610 2.115 RESID 4 (E): CA 57.192 57.192 56.725 0.467 RESID 4 (E): CB 30.124 30.124 29.873 0.251 RESID 4 (E): H 8.524 8.524 8.569 -0.045 RESID 5 (A): N 123.768 123.768 128.466 -4.698 RESID 5 (A): HA 4.244 4.244 4.488 -0.244 RESID 5 (A): C 178.450 178.450 175.706 2.744 RESID 5 (A): CA 52.881 52.881 51.762 1.119 RESID 5 (A): CB 19.174 19.174 19.847 -0.673 RESID 5 (A): H 8.381 8.381 8.233 0.148 RESID 6 (T): N 112.206 112.206 116.991 -4.785 RESID 6 (T): HA 4.186 4.186 4.821 -0.635 RESID 6 (T): C 174.868 174.868 174.269 0.599 RESID 6 (T): CA 62.343 62.343 62.102 0.240 RESID 6 (T): CB 69.818 69.818 70.041 -0.223 RESID 6 (T): H 7.993 7.993 8.310 -0.317 RESID 7 (D): N 121.490 121.490 128.132 -6.642 RESID 7 (D): HA 4.480 4.480 4.670 -0.190 RESID 7 (D): C 176.571 176.571 176.675 -0.104 RESID 7 (D): CA 54.839 54.839 54.723 0.116 RESID 7 (D): CB 41.138 41.138 40.816 0.322 RESID 7 (D): H 8.213 8.213 9.058 -0.845 RESID 8 (A): N 123.333 123.333 119.976 3.357 RESID 8 (A): HA 4.162 4.162 3.929 0.233 RESID 8 (A): C 178.131 178.131 176.383 1.748 RESID 8 (A): CA 53.132 53.132 52.596 0.536 RESID 8 (A): CB 19.049 19.049 17.442 1.607 RESID 8 (A): H 8.070 8.070 7.568 0.502 RESID 9 (A): N 120.874 120.874 118.818 2.056 RESID 9 (A): HA 4.155 4.155 4.097 0.058 RESID 9 (A): C 178.241 178.241 176.589 1.652 RESID 9 (A): CA 52.936 52.936 52.732 0.204 RESID 9 (A): CB 18.970 18.970 18.890 0.080 RESID 9 (A): H 8.037 8.037 8.021 0.016 RESID 10 (R): N 118.211 118.211 118.296 -0.085 RESID 10 (R): HA 4.175 4.175 4.352 -0.177 RESID 10 (R): C 176.395 176.395 175.108 1.287 RESID 10 (R): CA 56.349 56.349 55.410 0.939 RESID 10 (R): CB 30.709 30.709 30.047 0.662 RESID 10 (R): H 7.934 7.934 8.364 -0.430 RESID 11 (N): N 118.115 118.115 121.074 -2.959 RESID 11 (N): HA 4.590 4.590 4.446 0.144 RESID 11 (N): C 175.253 175.253 175.280 -0.027 RESID 11 (N): CA 53.648 53.648 54.069 -0.421 RESID 11 (N): CB 38.964 38.964 38.633 0.331 RESID 11 (N): H 8.199 8.199 8.227 -0.028 RESID 12 (N): N 118.415 118.415 123.694 -5.279 RESID 12 (N): HA 4.585 4.585 4.765 -0.180 RESID 12 (N): C 175.165 175.165 173.842 1.323 RESID 12 (N): CA 53.604 53.604 52.924 0.680 RESID 12 (N): CB 38.813 38.813 39.321 -0.508 RESID 12 (N): H 8.303 8.303 8.700 -0.397 RESID 13 (D): N 119.625 119.625 119.798 -0.173 RESID 13 (D): HA 4.481 4.481 4.664 -0.183 RESID 13 (D): C 177.044 177.044 176.270 0.774 RESID 13 (D): CA 54.761 54.761 54.679 0.082 RESID 13 (D): CB 41.221 41.221 41.652 -0.431 RESID 13 (D): H 8.192 8.192 7.707 0.485 RESID 14 (G): N 108.182 108.182 107.627 0.555 RESID 14 (G): C 174.461 174.461 173.070 1.391 RESID 14 (G): CA 45.614 45.614 45.596 0.018 RESID 14 (G): H 8.268 8.268 8.411 -0.143 RESID 15 (A): N 122.474 122.474 123.217 -0.743 RESID 15 (A): HA 4.128 4.128 4.630 -0.502 RESID 15 (A): C 177.988 177.988 177.675 0.313 RESID 15 (A): CA 52.704 52.704 50.926 1.778 RESID 15 (A): CB 19.039 19.039 19.402 -0.363 RESID 15 (A): H 7.961 7.961 7.699 0.262 RESID 16 (Y): N 118.223 118.223 126.399 -8.176 RESID 16 (Y): HA 4.315 4.315 4.091 0.224 RESID 16 (Y): C 176.132 176.132 177.288 -1.156 RESID 16 (Y): CA 58.709 58.709 61.993 -3.284 RESID 16 (Y): CB 38.657 38.657 37.881 0.776 RESID 16 (Y): H 7.961 7.961 8.978 -1.017 RESID 17 (Y): N 119.362 119.362 117.531 1.831 RESID 17 (Y): HA 4.322 4.322 4.364 -0.042 RESID 17 (Y): C 175.747 175.747 177.215 -1.468 RESID 17 (Y): CA 58.323 58.323 60.365 -2.042 RESID 17 (Y): CB 38.615 38.615 38.449 0.166 RESID 17 (Y): H 7.750 7.750 8.262 -0.512 RESID 18 (L): N 121.587 121.587 117.111 4.476 RESID 18 (L): HA 4.121 4.121 4.286 -0.165 RESID 18 (L): C 177.395 177.395 176.674 0.721 RESID 18 (L): CA 55.495 55.495 55.874 -0.379 RESID 18 (L): CB 42.395 42.395 41.695 0.700 RESID 18 (L): H 7.776 7.776 7.911 -0.135 RESID 19 (Q): N 119.410 119.410 115.256 4.154 RESID 19 (Q): HA 4.178 4.178 4.068 0.110 RESID 19 (Q): C 176.571 176.571 175.152 1.419 RESID 19 (Q): CA 56.686 56.686 56.987 -0.301 RESID 19 (Q): CB 29.259 29.259 27.067 2.192 RESID 19 (Q): H 8.078 8.078 8.272 -0.194 RESID 20 (T): N 112.828 112.828 109.471 3.357 RESID 20 (T): HA 4.152 4.152 4.438 -0.286 RESID 20 (T): C 174.703 174.703 173.146 1.557 RESID 20 (T): CA 62.225 62.225 63.039 -0.814 RESID 20 (T): CB 69.588 69.588 70.041 -0.453 RESID 20 (T): H 7.897 7.897 7.768 0.129 RESID 21 (Q): N 120.484 120.484 119.345 1.139 RESID 21 (Q): HA 4.145 4.145 4.392 -0.247 RESID 21 (Q): C 175.747 175.747 175.349 0.398 RESID 21 (Q): CA 56.269 56.269 55.422 0.848 RESID 21 (Q): CB 28.945 28.945 30.706 -1.761 RESID 21 (Q): H 8.112 8.112 8.321 -0.209 RESID 22 (F): N 119.271 119.271 117.084 2.187 RESID 22 (F): HA 4.661 4.661 4.316 0.345 RESID 22 (F): C 176.274 176.274 173.687 2.587 RESID 22 (F): CA 57.622 57.622 58.937 -1.315 RESID 22 (F): CB 39.955 39.955 38.352 1.603 RESID 22 (F): H 8.001 8.001 7.978 0.023 RESID 23 (T): N 114.028 114.028 114.755 -0.727 RESID 23 (T): HA 4.184 4.184 4.321 -0.137 RESID 23 (T): C 174.659 174.659 173.261 1.398 RESID 23 (T): CA 62.125 62.125 61.115 1.010 RESID 23 (T): CB 69.587 69.587 70.707 -1.120 RESID 23 (T): H 8.236 8.236 8.147 0.089 RESID 24 (N): N 119.156 119.156 119.619 -0.463 RESID 24 (N): HA 4.595 4.595 4.660 -0.065 RESID 24 (N): C 175.769 175.769 174.182 1.587 RESID 24 (N): CA 53.826 53.826 53.027 0.799 RESID 24 (N): CB 38.564 38.564 37.739 0.825 RESID 24 (N): H 8.284 8.284 8.658 -0.374 RESID 25 (A): N 122.503 122.503 127.570 -5.067 RESID 25 (A): HA 3.974 3.974 4.447 -0.473 RESID 25 (A): C 178.549 178.549 178.313 0.236 RESID 25 (A): CA 54.516 54.516 52.915 1.601 RESID 25 (A): CB 18.887 18.887 20.525 -1.638 RESID 25 (A): H 8.131 8.131 8.320 -0.189 RESID 26 (D): N 116.807 116.807 120.077 -3.270 RESID 26 (D): HA 4.348 4.348 4.524 -0.176 RESID 26 (D): C 178.736 178.736 177.616 1.120 RESID 26 (D): CA 56.785 56.785 57.931 -1.147 RESID 26 (D): CB 40.350 40.350 41.112 -0.762 RESID 26 (D): H 8.246 8.246 8.193 0.053 RESID 27 (K): N 119.106 119.106 116.197 2.909 RESID 27 (K): HA 4.065 4.065 4.298 -0.233 RESID 27 (K): C 179.450 179.450 177.578 1.872 RESID 27 (K): CA 58.443 58.443 57.942 0.501 RESID 27 (K): CB 32.115 32.115 31.656 0.459 RESID 27 (K): H 7.906 7.906 8.403 -0.497 RESID 28 (V): N 120.261 120.261 120.386 -0.125 RESID 28 (V): HA 2.804 2.804 4.099 -1.295 RESID 28 (V): C 177.285 177.285 177.231 0.054 RESID 28 (V): CA 65.637 65.637 65.115 0.521 RESID 28 (V): CB 31.040 31.040 32.634 -1.594 RESID 28 (V): H 7.838 7.838 7.892 -0.054 RESID 29 (N): N 117.992 117.992 118.591 -0.599 RESID 29 (N): HA 4.314 4.314 4.413 -0.099 RESID 29 (N): C 178.845 178.845 177.665 1.180 RESID 29 (N): CA 56.448 56.448 56.514 -0.066 RESID 29 (N): CB 37.787 37.787 38.299 -0.512 RESID 29 (N): H 8.139 8.139 8.719 -0.580 RESID 30 (E): N 121.014 121.014 121.563 -0.549 RESID 30 (E): HA 4.055 4.055 3.978 0.077 RESID 30 (E): C 178.175 178.175 178.518 -0.343 RESID 30 (E): CA 59.604 59.604 59.834 -0.230 RESID 30 (E): CB 29.761 29.761 29.103 0.658 RESID 30 (E): H 7.910 7.910 7.960 -0.050 RESID 31 (Y): N 121.437 121.437 120.581 0.856 RESID 31 (Y): HA 4.245 4.245 4.239 0.006 RESID 31 (Y): C 178.867 178.867 178.334 0.533 RESID 31 (Y): CA 61.653 61.653 61.397 0.256 RESID 31 (Y): CB 38.812 38.812 38.347 0.465 RESID 31 (Y): H 7.610 7.610 7.825 -0.215 RESID 32 (L): N 118.315 118.315 117.668 0.647 RESID 32 (L): HA 3.659 3.659 3.813 -0.154 RESID 32 (L): C 180.153 180.153 178.530 1.623 RESID 32 (L): CA 57.725 57.725 57.212 0.513 RESID 32 (L): CB 41.548 41.548 41.690 -0.142 RESID 32 (L): H 8.579 8.579 8.283 0.296 RESID 33 (A): N 121.314 121.314 120.344 0.970 RESID 33 (A): HA 4.114 4.114 4.058 0.056 RESID 33 (A): C 181.548 181.548 180.517 1.031 RESID 33 (A): CA 55.039 55.039 54.641 0.398 RESID 33 (A): CB 17.734 17.734 18.304 -0.570 RESID 33 (A): H 7.953 7.953 7.924 0.029 RESID 34 (Q): N 117.231 117.231 118.101 -0.870 RESID 34 (Q): HA 3.901 3.901 4.008 -0.107 RESID 34 (Q): C 177.615 177.615 178.371 -0.756 RESID 34 (Q): CA 57.749 57.749 58.685 -0.936 RESID 34 (Q): CB 28.378 28.378 28.973 -0.595 RESID 34 (Q): H 8.070 8.070 7.965 0.105 RESID 35 (H): N 111.918 111.918 117.000 -5.082 RESID 35 (H): HA 4.732 4.732 4.425 0.307 RESID 35 (H): C 173.934 173.934 175.503 -1.569 RESID 35 (H): CA 55.347 55.347 57.020 -1.673 RESID 35 (H): CB 28.086 28.086 28.907 -0.821 RESID 35 (H): H 7.256 7.256 7.859 -0.603 RESID 36 (D): N 121.473 121.473 121.142 0.331 RESID 36 (D): HA 4.121 4.121 4.336 -0.215 RESID 36 (D): C 177.164 177.164 177.782 -0.618 RESID 36 (D): CA 59.222 59.222 58.022 1.200 RESID 36 (D): CB 43.886 43.886 40.786 3.099 RESID 36 (D): H 7.094 7.094 7.571 -0.477 RESID 37 (G): N 103.875 103.875 107.479 -3.604 RESID 37 (G): C 177.395 177.395 175.721 1.674 RESID 37 (G): CA 47.485 47.485 47.236 0.249 RESID 37 (G): H 8.736 8.736 8.182 0.554 RESID 38 (E): N 122.558 122.558 121.863 0.695 RESID 38 (E): HA 4.074 4.074 4.027 0.047 RESID 38 (E): C 179.417 179.417 178.811 0.606 RESID 38 (E): CA 59.354 59.354 58.868 0.486 RESID 38 (E): CB 29.799 29.799 29.445 0.354 RESID 38 (E): H 7.783 7.783 8.020 -0.237 RESID 39 (I): N 121.413 121.413 119.689 1.724 RESID 39 (I): HA 3.246 3.246 3.545 -0.299 RESID 39 (I): C 178.417 178.417 177.793 0.624 RESID 39 (I): CA 65.046 65.046 65.832 -0.786 RESID 39 (I): CB 37.715 37.715 37.855 -0.140 RESID 39 (I): H 8.047 8.047 8.106 -0.059 RESID 40 (R): N 117.064 117.064 119.365 -2.301 RESID 40 (R): HA 3.969 3.969 3.611 0.358 RESID 40 (R): C 179.021 179.021 178.388 0.633 RESID 40 (R): CA 60.849 60.849 59.139 1.710 RESID 40 (R): CB 29.979 29.979 29.311 0.667 RESID 40 (R): H 8.510 8.510 8.479 0.031 RESID 41 (A): N 120.884 120.884 122.758 -1.874 RESID 41 (A): HA 4.117 4.117 4.038 0.079 RESID 41 (A): C 180.823 180.823 179.676 1.147 RESID 41 (A): CA 55.068 55.068 54.932 0.136 RESID 41 (A): CB 18.045 18.045 18.012 0.033 RESID 41 (A): H 7.915 7.915 8.440 -0.525 RESID 42 (E): N 118.623 118.623 119.520 -0.897 RESID 42 (E): HA 4.024 4.024 4.053 -0.029 RESID 42 (E): C 180.285 180.285 178.068 2.217 RESID 42 (E): CA 59.843 59.843 58.553 1.290 RESID 42 (E): CB 29.767 29.767 29.320 0.447 RESID 42 (E): H 7.933 7.933 8.329 -0.396 RESID 43 (A): N 122.509 122.509 120.403 2.106 RESID 43 (A): HA 3.763 3.763 4.029 -0.266 RESID 43 (A): C 178.357 178.357 179.725 -1.368 RESID 43 (A): CA 55.406 55.406 54.773 0.633 RESID 43 (A): CB 17.269 17.269 18.807 -1.538 RESID 43 (A): H 8.434 8.434 7.943 0.491 RESID 44 (A): N 114.523 114.523 119.921 -5.398 RESID 44 (A): HA 4.188 4.188 4.089 0.099 RESID 44 (A): C 177.416 177.416 177.983 -0.567 RESID 44 (A): CA 53.799 53.799 54.020 -0.221 RESID 44 (A): CB 18.670 18.670 18.622 0.048 RESID 44 (A): H 7.932 7.932 8.070 -0.138 RESID 45 (A): N 115.713 115.713 118.236 -2.523 RESID 45 (A): HA 4.235 4.235 4.425 -0.190 RESID 45 (A): C 177.641 177.641 177.055 0.586 RESID 45 (A): CA 51.118 51.118 51.620 -0.502 RESID 45 (A): CB 19.204 19.204 19.350 -0.146 RESID 45 (A): H 7.090 7.090 7.602 -0.512 RESID 46 (D): N 123.519 123.519 119.432 4.087 RESID 46 (D): HA 4.644 4.644 4.746 -0.102 RESID 46 (D): C 175.984 175.984 176.070 -0.086 RESID 46 (D): CA 52.811 52.811 51.832 0.979 RESID 46 (D): CB 43.436 43.436 41.739 1.697 RESID 46 (D): H 7.418 7.418 7.576 -0.158 RESID 47 (P): HA 4.119 4.119 4.254 -0.135 RESID 47 (P): C 179.417 179.417 177.884 1.533 RESID 47 (P): CA 65.717 65.717 65.127 0.590 RESID 47 (P): CB 32.289 32.289 31.799 0.491 RESID 48 (A): N 119.935 119.935 121.698 -1.763 RESID 48 (A): HA 4.208 4.208 4.139 0.069 RESID 48 (A): C 181.410 181.410 179.919 1.491 RESID 48 (A): CA 55.188 55.188 55.287 -0.099 RESID 48 (A): CB 18.165 18.165 18.398 -0.233 RESID 48 (A): H 8.562 8.562 8.631 -0.069 RESID 49 (V): N 121.702 121.702 119.439 2.263 RESID 49 (V): HA 3.459 3.459 3.770 -0.311 RESID 49 (V): C 177.604 177.604 178.408 -0.804 RESID 49 (V): CA 66.655 66.655 66.594 0.061 RESID 49 (V): CB 31.400 31.400 31.477 -0.077 RESID 49 (V): H 7.719 7.719 8.488 -0.769 RESID 50 (V): N 120.070 120.070 120.223 -0.153 RESID 50 (V): HA 3.598 3.598 3.526 0.072 RESID 50 (V): C 180.131 180.131 178.133 1.998 RESID 50 (V): CA 66.686 66.686 67.157 -0.471 RESID 50 (V): CB 32.437 32.437 31.391 1.046 RESID 50 (V): H 8.386 8.386 8.543 -0.157 RESID 51 (A): N 120.237 120.237 120.403 -0.166 RESID 51 (A): HA 4.183 4.183 4.090 0.093 RESID 51 (A): C 180.713 180.713 179.269 1.444 RESID 51 (A): CA 55.171 55.171 55.063 0.108 RESID 51 (A): CB 18.139 18.139 18.191 -0.052 RESID 51 (A): H 7.875 7.875 8.296 -0.421 RESID 52 (A): N 121.575 121.575 122.042 -0.467 RESID 52 (A): HA 4.192 4.192 4.004 0.188 RESID 52 (A): C 181.021 181.021 179.533 1.488 RESID 52 (A): CA 54.992 54.992 55.360 -0.368 RESID 52 (A): CB 18.272 18.272 18.110 0.161 RESID 52 (A): H 7.869 7.869 8.096 -0.227 RESID 53 (K): N 122.648 122.648 119.485 3.163 RESID 53 (K): HA 3.598 3.598 3.654 -0.056 RESID 53 (K): C 177.472 177.472 178.549 -1.077 RESID 53 (K): CA 57.958 57.958 58.855 -0.897 RESID 53 (K): CB 32.140 32.140 32.213 -0.073 RESID 53 (K): H 9.412 9.412 8.420 0.992 RESID 54 (A): N 120.764 120.764 120.717 0.047 RESID 54 (A): HA 4.112 4.112 4.059 0.053 RESID 54 (A): C 181.109 181.109 179.397 1.712 RESID 54 (A): CA 55.138 55.138 54.834 0.304 RESID 54 (A): CB 17.587 17.587 18.182 -0.595 RESID 54 (A): H 7.955 7.955 7.904 0.051 RESID 55 (A): N 118.857 118.857 120.230 -1.373 RESID 55 (A): HA 4.028 4.028 4.017 0.011 RESID 55 (A): C 179.977 179.977 179.923 0.054 RESID 55 (A): CA 54.770 54.770 54.398 0.372 RESID 55 (A): CB 17.872 17.872 18.835 -0.963 RESID 55 (A): H 7.454 7.454 7.673 -0.219 RESID 56 (L): N 119.374 119.374 120.890 -1.516 RESID 56 (L): HA 3.925 3.925 3.830 0.095 RESID 56 (L): C 178.560 178.560 178.663 -0.103 RESID 56 (L): CA 57.096 57.096 57.784 -0.688 RESID 56 (L): CB 42.435 42.435 41.624 0.811 RESID 56 (L): H 7.444 7.444 8.396 -0.952 RESID 57 (D): N 117.939 117.939 119.018 -1.079 RESID 57 (D): HA 4.269 4.269 4.379 -0.110 RESID 57 (D): C 177.197 177.197 177.521 -0.324 RESID 57 (D): CA 56.512 56.512 57.030 -0.518 RESID 57 (D): CB 40.248 40.248 40.938 -0.690 RESID 57 (D): H 8.571 8.571 8.360 0.211 RESID 58 (A): N 118.195 118.195 121.122 -2.927 RESID 58 (A): HA 4.289 4.289 4.347 -0.058 RESID 58 (A): C 177.791 177.791 177.879 -0.088 RESID 58 (A): CA 52.388 52.388 53.611 -1.222 RESID 58 (A): CB 19.512 19.512 19.898 -0.386 RESID 58 (A): H 7.130 7.130 7.697 -0.567 RESID 59 (V): N 116.828 116.828 116.086 0.742 RESID 59 (V): HA 4.257 4.257 4.168 0.089 RESID 59 (V): C 175.121 175.121 175.424 -0.303 RESID 59 (V): CA 61.509 61.509 61.604 -0.095 RESID 59 (V): CB 33.248 33.248 33.300 -0.052 RESID 59 (V): H 7.439 7.439 7.527 -0.088 RESID 60 (E): N 123.427 123.427 121.618 1.809 RESID 60 (E): HA 4.213 4.213 4.386 -0.173 RESID 60 (E): C 178.076 178.076 177.738 0.338 RESID 60 (E): CA 56.537 56.537 58.011 -1.474 RESID 60 (E): CB 30.744 30.744 30.906 -0.162 RESID 60 (E): H 8.357 8.357 7.663 0.694 RESID 61 (G): N 110.054 110.054 106.522 3.532 RESID 61 (G): C 175.055 175.055 174.173 0.882 RESID 61 (G): CA 46.225 46.225 45.365 0.860 RESID 61 (G): H 8.602 8.602 8.501 0.101 RESID 62 (G): N 108.000 108.000 106.434 1.566 RESID 62 (G): C 174.824 174.824 174.638 0.186 RESID 62 (G): CA 45.087 45.087 44.439 0.648 RESID 62 (G): H 7.848 7.848 7.894 -0.046 RESID 63 (S): N 114.523 114.523 114.721 -0.198 RESID 63 (S): HA 4.418 4.418 4.175 0.243 RESID 63 (S): C 176.780 176.780 176.489 0.291 RESID 63 (S): CA 58.663 58.663 56.822 1.841 RESID 63 (S): CB 64.310 64.310 64.212 0.098 RESID 63 (S): H 7.806 7.806 7.497 0.309 RESID 64 (H): HA 4.446 4.446 4.347 0.099 RESID 64 (H): C 175.604 175.604 177.251 -1.647 RESID 64 (H): CA 58.333 58.333 59.635 -1.302 RESID 64 (H): CB 28.833 28.833 29.617 -0.784 RESID 65 (N): N 114.784 114.784 116.641 -1.857 RESID 65 (N): HA 4.789 4.789 4.724 0.065 RESID 65 (N): C 175.329 175.329 175.947 -0.618 RESID 65 (N): CA 53.019 53.019 53.000 0.019 RESID 65 (N): CB 38.141 38.141 38.411 -0.270 RESID 65 (N): H 8.389 8.389 8.610 -0.221 RESID 66 (Y): N 120.287 120.287 122.126 -1.839 RESID 66 (Y): HA 3.748 3.748 4.197 -0.449 RESID 66 (Y): C 176.527 176.527 177.496 -0.969 RESID 66 (Y): CA 62.672 62.672 61.766 0.907 RESID 66 (Y): CB 38.904 38.904 38.425 0.479 RESID 66 (Y): H 7.662 7.662 8.321 -0.659 RESID 67 (G): N 103.685 103.685 104.807 -1.122 RESID 67 (G): C 177.252 177.252 176.119 1.133 RESID 67 (G): CA 47.363 47.363 46.751 0.612 RESID 67 (G): H 8.668 8.668 8.736 -0.068 RESID 68 (E): N 121.489 121.489 123.112 -1.623 RESID 68 (E): HA 4.047 4.047 3.970 0.077 RESID 68 (E): C 179.516 179.516 178.940 0.576 RESID 68 (E): CA 59.342 59.342 59.509 -0.167 RESID 68 (E): CB 29.630 29.630 29.654 -0.024 RESID 68 (E): H 7.883 7.883 7.724 0.159 RESID 69 (V): N 119.841 119.841 116.891 2.950 RESID 69 (V): HA 3.759 3.759 3.705 0.054 RESID 69 (V): C 179.768 179.768 177.866 1.902 RESID 69 (V): CA 65.695 65.695 66.076 -0.381 RESID 69 (V): CB 31.470 31.470 30.951 0.519 RESID 69 (V): H 7.784 7.784 7.994 -0.210 RESID 70 (K): N 123.640 123.640 120.634 3.006 RESID 70 (K): HA 3.869 3.869 3.842 0.027 RESID 70 (K): C 178.263 178.263 178.153 0.110 RESID 70 (K): CA 60.013 60.013 58.510 1.503 RESID 70 (K): CB 32.220 32.220 31.221 1.000 RESID 70 (K): H 8.674 8.674 8.363 0.311 RESID 71 (A): N 120.115 120.115 121.040 -0.925 RESID 71 (A): HA 4.108 4.108 4.061 0.047 RESID 71 (A): C 181.044 181.044 179.642 1.402 RESID 71 (A): CA 55.051 55.051 55.027 0.024 RESID 71 (A): CB 17.915 17.915 17.948 -0.033 RESID 71 (A): H 7.993 7.993 7.763 0.230 RESID 72 (A): N 120.161 120.161 121.686 -1.525 RESID 72 (A): HA 4.127 4.127 4.048 0.079 RESID 72 (A): C 181.120 181.120 179.322 1.798 RESID 72 (A): CA 54.873 54.873 55.017 -0.144 RESID 72 (A): CB 17.974 17.974 18.246 -0.272 RESID 72 (A): H 7.849 7.849 8.286 -0.437 RESID 73 (Y): N 120.300 120.300 120.155 0.145 RESID 73 (Y): HA 4.152 4.152 4.190 -0.038 RESID 73 (Y): C 176.011 176.011 177.798 -1.787 RESID 73 (Y): CA 61.419 61.419 60.905 0.514 RESID 73 (Y): CB 37.911 37.911 38.651 -0.741 RESID 73 (Y): H 7.766 7.766 8.661 -0.895 RESID 74 (E): N 118.837 118.837 119.212 -0.375 RESID 74 (E): HA 3.505 3.505 3.750 -0.245 RESID 74 (E): C 179.329 179.329 178.864 0.465 RESID 74 (E): CA 59.521 59.521 59.921 -0.400 RESID 74 (E): CB 28.934 28.934 29.356 -0.422 RESID 74 (E): H 8.403 8.403 8.361 0.042 RESID 75 (A): N 119.568 119.568 121.615 -2.047 RESID 75 (A): HA 4.102 4.102 4.001 0.101 RESID 75 (A): C 180.230 180.230 179.740 0.490 RESID 75 (A): CA 55.079 55.079 55.188 -0.109 RESID 75 (A): CB 17.973 17.973 18.146 -0.173 RESID 75 (A): H 8.164 8.164 8.398 -0.234 RESID 76 (A): N 120.251 120.251 121.591 -1.340 RESID 76 (A): HA 4.019 4.019 3.957 0.062 RESID 76 (A): C 180.922 180.922 179.037 1.885 RESID 76 (A): CA 55.079 55.079 55.038 0.041 RESID 76 (A): CB 17.210 17.210 18.444 -1.234 RESID 76 (A): H 7.789 7.789 7.910 -0.121 RESID 77 (F): N 119.554 119.554 119.540 0.014 RESID 77 (F): HA 3.708 3.708 3.924 -0.216 RESID 77 (F): C 176.659 176.659 177.359 -0.700 RESID 77 (F): CA 62.432 62.432 61.267 1.165 RESID 77 (F): CB 38.440 38.440 38.737 -0.297 RESID 77 (F): H 8.973 8.973 8.564 0.409 RESID 78 (N): N 117.251 117.251 117.347 -0.096 RESID 78 (N): HA 4.269 4.269 3.943 0.326 RESID 78 (N): C 177.890 177.890 177.601 0.289 RESID 78 (N): CA 56.710 56.710 56.315 0.395 RESID 78 (N): CB 38.200 38.200 37.907 0.292 RESID 78 (N): H 8.570 8.570 8.224 0.346 RESID 79 (N): N 116.886 116.886 120.419 -3.533 RESID 79 (N): HA 4.403 4.403 4.324 0.079 RESID 79 (N): C 177.944 177.944 177.099 0.845 RESID 79 (N): CA 56.388 56.388 56.712 -0.324 RESID 79 (N): CB 38.474 38.474 38.405 0.069 RESID 79 (N): H 8.024 8.024 8.460 -0.436 RESID 80 (A): N 122.968 122.968 122.248 0.720 RESID 80 (A): HA 4.150 4.150 4.142 0.008 RESID 80 (A): C 179.021 179.021 179.506 -0.485 RESID 80 (A): CA 55.167 55.167 54.862 0.305 RESID 80 (A): CB 19.622 19.622 18.212 1.410 RESID 80 (A): H 7.822 7.822 8.409 -0.587 RESID 81 (F): N 118.985 118.985 119.896 -0.911 RESID 81 (F): HA 3.524 3.524 4.054 -0.530 RESID 81 (F): C 176.967 176.967 177.464 -0.497 RESID 81 (F): CA 61.517 61.517 59.007 2.510 RESID 81 (F): CB 39.290 39.290 38.239 1.051 RESID 81 (F): H 9.153 9.153 8.221 0.932 RESID 82 (N): N 115.838 115.838 117.763 -1.925 RESID 82 (N): HA 4.117 4.117 4.197 -0.080 RESID 82 (N): C 177.549 177.549 177.352 0.197 RESID 82 (N): CA 56.567 56.567 56.801 -0.234 RESID 82 (N): CB 38.339 38.339 38.588 -0.249 RESID 82 (N): H 8.107 8.107 8.568 -0.461 RESID 83 (A): N 121.943 121.943 123.213 -1.270 RESID 83 (A): HA 4.124 4.124 3.917 0.207 RESID 83 (A): C 181.340 181.340 179.181 2.159 RESID 83 (A): CA 55.554 55.554 55.400 0.154 RESID 83 (A): CB 18.162 18.162 18.614 -0.452 RESID 83 (A): H 7.657 7.657 8.058 -0.401 RESID 84 (V): N 120.288 120.288 119.124 1.164 RESID 84 (V): HA 3.581 3.581 3.544 0.037 RESID 84 (V): C 178.747 178.747 178.104 0.643 RESID 84 (V): CA 66.871 66.871 66.931 -0.060 RESID 84 (V): CB 31.289 31.289 31.576 -0.287 RESID 84 (V): H 8.543 8.543 8.466 0.077 RESID 85 (R): N 120.392 120.392 118.901 1.491 RESID 85 (R): HA 3.524 3.524 3.966 -0.442 RESID 85 (R): C 178.340 178.340 178.303 0.037 RESID 85 (R): CA 60.834 60.834 59.742 1.092 RESID 85 (R): CB 29.877 29.877 29.426 0.451 RESID 85 (R): H 8.720 8.720 8.333 0.387 RESID 86 (N): N 115.109 115.109 119.461 -4.352 RESID 86 (N): HA 4.349 4.349 4.450 -0.101 RESID 86 (N): C 177.923 177.923 177.339 0.584 RESID 86 (N): CA 56.539 56.539 57.231 -0.692 RESID 86 (N): CB 38.013 38.013 38.579 -0.566 RESID 86 (N): H 7.892 7.892 8.542 -0.650 RESID 87 (K): N 120.739 120.739 121.546 -0.807 RESID 87 (K): HA 4.061 4.061 4.184 -0.123 RESID 87 (K): C 179.724 179.724 179.194 0.530 RESID 87 (K): CA 59.869 59.869 59.709 0.160 RESID 87 (K): CB 31.714 31.714 32.398 -0.684 RESID 87 (K): H 7.687 7.687 8.482 -0.795 RESID 88 (Y): N 120.461 120.461 119.465 0.996 RESID 88 (Y): HA 3.998 3.998 4.188 -0.190 RESID 88 (Y): C 178.911 178.911 177.795 1.116 RESID 88 (Y): CA 62.794 62.794 62.482 0.312 RESID 88 (Y): CB 38.270 38.270 38.811 -0.541 RESID 88 (Y): H 8.418 8.418 8.433 -0.015 RESID 89 (V): N 120.906 120.906 119.389 1.517 RESID 89 (V): HA 3.460 3.460 3.813 -0.353 RESID 89 (V): C 178.153 178.153 177.199 0.954 RESID 89 (V): CA 67.787 67.787 66.693 1.094 RESID 89 (V): CB 31.781 31.781 31.919 -0.138 RESID 89 (V): H 8.651 8.651 8.705 -0.054 RESID 90 (Q): N 117.370 117.370 118.840 -1.470 RESID 90 (Q): HA 3.946 3.946 4.039 -0.093 RESID 90 (Q): C 179.230 179.230 177.926 1.304 RESID 90 (Q): CA 59.095 59.095 58.793 0.302 RESID 90 (Q): CB 28.013 28.013 27.608 0.405 RESID 90 (Q): H 7.920 7.920 8.652 -0.732 RESID 91 (R): N 119.216 119.216 121.667 -2.451 RESID 91 (R): HA 3.935 3.935 4.001 -0.066 RESID 91 (R): C 178.845 178.845 178.158 0.687 RESID 91 (R): CA 59.041 59.041 59.747 -0.706 RESID 91 (R): CB 30.174 30.174 30.091 0.083 RESID 91 (R): H 7.842 7.842 8.031 -0.189 RESID 92 (F): N 120.877 120.877 120.648 0.229 RESID 92 (F): HA 3.672 3.672 4.114 -0.442 RESID 92 (F): C 177.890 177.890 177.589 0.301 RESID 92 (F): CA 61.095 61.095 60.118 0.977 RESID 92 (F): CB 38.939 38.939 38.494 0.445 RESID 92 (F): H 8.154 8.154 8.405 -0.251 RESID 93 (Q): N 116.618 116.618 117.520 -0.902 RESID 93 (Q): HA 3.816 3.816 3.605 0.211 RESID 93 (Q): C 177.769 177.769 178.894 -1.125 RESID 93 (Q): CA 57.915 57.915 58.529 -0.614 RESID 93 (Q): CB 28.344 28.344 28.664 -0.320 RESID 93 (Q): H 8.371 8.371 8.508 -0.137 RESID 94 (A): N 119.167 119.167 123.035 -3.868 RESID 94 (A): HA 4.081 4.081 4.049 0.032 RESID 94 (A): C 179.065 179.065 179.796 -0.731 RESID 94 (A): CA 53.947 53.947 55.150 -1.203 RESID 94 (A): CB 18.723 18.723 18.337 0.386 RESID 94 (A): H 7.665 7.665 8.409 -0.744 RESID 95 (T): N 109.028 109.028 112.377 -3.349 RESID 95 (T): HA 4.022 4.022 4.187 -0.165 RESID 95 (T): C 175.022 175.022 175.091 -0.069 RESID 95 (T): CA 63.130 63.130 64.070 -0.940 RESID 95 (T): CB 69.716 69.716 68.833 0.883 RESID 95 (T): H 7.414 7.414 8.183 -0.769 RESID 96 (Y): N 120.700 120.700 117.771 2.929 RESID 96 (Y): HA 4.173 4.173 4.875 -0.702 RESID 96 (Y): C 175.758 175.758 175.975 -0.217 RESID 96 (Y): CA 58.662 58.662 58.087 0.575 RESID 96 (Y): CB 38.425 38.425 39.150 -0.725 RESID 96 (Y): H 7.593 7.593 7.556 0.037 RESID 97 (N): N 118.895 118.895 118.192 0.703 RESID 97 (N): HA 4.495 4.495 4.844 -0.349 RESID 97 (N): C 174.879 174.879 175.618 -0.739 RESID 97 (N): CA 53.038 53.038 53.455 -0.417 RESID 97 (N): CB 38.883 38.883 38.760 0.123 RESID 97 (N): H 7.880 7.880 7.780 0.100 RESID 98 (N): N 118.142 118.142 116.729 1.413 RESID 98 (N): HA 4.517 4.517 4.526 -0.009 RESID 98 (N): C 175.242 175.242 174.701 0.541 RESID 98 (N): CA 53.241 53.241 54.808 -1.567 RESID 98 (N): CB 38.891 38.891 37.264 1.627 RESID 98 (N): H 8.049 8.049 8.608 -0.559 RESID 99 (A): N 123.158 123.158 120.663 2.495 RESID 99 (A): HA 4.221 4.221 4.621 -0.400 RESID 99 (A): C 178.318 178.318 177.028 1.290 RESID 99 (A): CA 53.033 53.033 52.413 0.620 RESID 99 (A): CB 19.190 19.190 20.003 -0.813 RESID 99 (A): H 8.074 8.074 8.091 -0.017 RESID 100 (T): N 111.603 111.603 114.753 -3.150 RESID 100 (T): HA 4.185 4.185 4.501 -0.316 RESID 100 (T): C 175.165 175.165 175.396 -0.231 RESID 100 (T): CA 62.241 62.241 62.930 -0.689 RESID 100 (T): CB 69.704 69.704 70.377 -0.673 RESID 100 (T): H 7.962 7.962 7.803 0.159 RESID 101 (E): N 121.750 121.750 120.711 1.039 RESID 101 (E): HA 4.189 4.189 4.550 -0.361 RESID 101 (E): C 176.802 176.802 175.100 1.702 RESID 101 (E): CA 56.896 56.896 56.044 0.852 RESID 101 (E): CB 30.091 30.091 30.366 -0.275 RESID 101 (E): H 8.222 8.222 8.489 -0.267 RESID 102 (Q): N 119.603 119.603 120.662 -1.059 RESID 102 (Q): HA 4.151 4.151 4.155 -0.004 RESID 102 (Q): C 176.318 176.318 176.122 0.196 RESID 102 (Q): CA 56.038 56.038 55.831 0.207 RESID 102 (Q): CB 29.479 29.479 28.208 1.271 RESID 102 (Q): H 8.223 8.223 8.270 -0.047 RESID 103 (E): N 120.937 120.937 125.864 -4.927 RESID 103 (E): HA 4.139 4.139 4.239 -0.100 RESID 103 (E): C 177.252 177.252 178.472 -1.220 RESID 103 (E): CA 57.052 57.052 56.281 0.771 RESID 103 (E): CB 30.312 30.312 30.040 0.272 RESID 103 (E): H 8.300 8.300 8.148 0.152 RESID 104 (G): N 108.984 108.984 107.811 1.173 RESID 104 (G): C 174.319 174.319 173.944 0.375 RESID 104 (G): CA 45.491 45.491 44.726 0.765 RESID 104 (G): H 8.362 8.362 8.551 -0.189 RESID 105 (K): N 119.978 119.978 118.971 1.007 RESID 105 (K): HA 4.265 4.265 4.150 0.115 RESID 105 (K): C 176.714 176.714 174.963 1.751 RESID 105 (K): CA 56.271 56.271 56.460 -0.189 RESID 105 (K): CB 33.275 33.275 33.389 -0.114 RESID 105 (K): H 7.994 7.994 7.394 0.600 RESID 106 (T): N 114.432 114.432 111.171 3.261 RESID 106 (T): HA 4.205 4.205 4.307 -0.102 RESID 106 (T): C 174.055 174.055 174.718 -0.663 RESID 106 (T): CA 61.841 61.841 62.410 -0.569 RESID 106 (T): CB 69.768 69.768 69.162 0.606 RESID 106 (T): H 8.030 8.030 7.716 0.314 RESID 107 (Y): N 122.272 122.272 121.396 0.876 RESID 107 (Y): HA 4.506 4.506 4.739 -0.233 RESID 107 (Y): C 175.340 175.340 174.715 0.625 RESID 107 (Y): CA 57.651 57.651 55.821 1.830 RESID 107 (Y): CB 39.115 39.115 35.991 3.124 RESID 107 (Y): H 8.157 8.157 7.422 0.735 RESID 108 (I): N 123.219 123.219 119.820 3.399 RESID 108 (I): HA 3.988 3.988 4.510 -0.522 RESID 108 (I): C 175.857 175.857 175.425 0.432 RESID 108 (I): CA 60.583 60.583 59.792 0.791 RESID 108 (I): CB 39.016 39.016 41.513 -2.497 RESID 108 (I): H 8.039 8.039 7.410 0.629 RESID 109 (Q): N 124.364 124.364 119.276 5.088 RESID 109 (Q): HA 4.105 4.105 4.914 -0.809 RESID 109 (Q): C 176.494 176.494 175.982 0.512 RESID 109 (Q): CA 56.295 56.295 54.846 1.449 RESID 109 (Q): CB 29.114 29.114 31.061 -1.947 RESID 109 (Q): H 8.351 8.351 8.293 0.058 RESID 110 (G): N 110.412 110.412 107.149 3.263 RESID 110 (G): C 173.945 173.945 173.082 0.863 RESID 110 (G): CA 45.280 45.280 44.819 0.461 RESID 110 (G): H 8.393 8.393 8.353 0.040 RESID 111 (E): N 119.844 119.844 118.559 1.285 RESID 111 (E): HA 4.364 4.364 4.584 -0.220 RESID 111 (E): C 176.835 176.835 174.609 2.226 RESID 111 (E): CA 56.102 56.102 55.671 0.431 RESID 111 (E): CB 31.042 31.042 32.140 -1.098 RESID 111 (E): H 8.048 8.048 8.374 -0.326 RESID 112 (T): N 115.918 115.918 109.349 6.569 RESID 112 (T): HA 4.542 4.542 4.721 -0.179 RESID 112 (T): C 173.604 173.604 173.626 -0.022 RESID 112 (T): CA 59.839 59.839 58.855 0.984 RESID 112 (T): CB 68.958 68.958 69.798 -0.840 RESID 112 (T): H 8.316 8.316 8.028 0.288 RESID 113 (P): HA 4.245 4.245 4.240 0.005 RESID 113 (P): C 178.355 178.355 178.381 -0.026 RESID 113 (P): CA 64.445 64.445 65.462 -1.017 RESID 113 (P): CB 31.900 31.900 31.993 -0.093 RESID 114 (E): N 117.729 117.729 117.054 0.675 RESID 114 (E): HA 4.044 4.044 4.049 -0.005 RESID 114 (E): C 178.505 178.505 178.809 -0.304 RESID 114 (E): CA 58.862 58.862 58.956 -0.094 RESID 114 (E): CB 29.464 29.464 28.424 1.040 RESID 114 (E): H 8.486 8.486 8.764 -0.278 RESID 115 (Q): N 120.000 120.000 120.068 -0.068 RESID 115 (Q): HA 4.073 4.073 3.984 0.089 RESID 115 (Q): C 177.747 177.747 178.088 -0.341 RESID 115 (Q): CA 57.373 57.373 58.839 -1.466 RESID 115 (Q): CB 28.959 28.959 28.711 0.248 RESID 115 (Q): H 7.950 7.950 7.865 0.085 RESID 116 (A): N 123.137 123.137 120.140 2.997 RESID 116 (A): HA 4.054 4.054 4.072 -0.018 RESID 116 (A): C 179.219 179.219 178.464 0.755 RESID 116 (A): CA 54.150 54.150 54.419 -0.269 RESID 116 (A): CB 18.688 18.688 18.662 0.026 RESID 116 (A): H 8.308 8.308 7.923 0.385 RESID 117 (N): N 115.870 115.870 117.517 -1.647 RESID 117 (N): HA 4.493 4.493 4.545 -0.052 RESID 117 (N): C 176.252 176.252 177.429 -1.177 RESID 117 (N): CA 54.662 54.662 55.276 -0.614 RESID 117 (N): CB 38.772 38.772 38.622 0.150 RESID 117 (N): H 8.216 8.216 7.795 0.421 RESID 118 (A): N 121.741 121.741 122.187 -0.446 RESID 118 (A): HA 4.086 4.086 4.123 -0.037 RESID 118 (A): C 179.153 179.153 179.958 -0.805 RESID 118 (A): CA 54.154 54.154 54.167 -0.013 RESID 118 (A): CB 18.741 18.741 18.174 0.567 RESID 118 (A): H 7.852 7.852 8.266 -0.414 RESID 119 (R): N 117.528 117.528 119.581 -2.053 RESID 119 (R): HA 4.014 4.014 3.966 0.048 RESID 119 (R): C 177.593 177.593 177.670 -0.077 RESID 119 (R): CA 58.086 58.086 58.947 -0.861 RESID 119 (R): CB 30.387 30.387 29.895 0.492 RESID 119 (R): H 7.897 7.897 7.723 0.174 RESID 120 (Y): N 119.079 119.079 118.423 0.656 RESID 120 (Y): HA 4.347 4.347 4.267 0.080 RESID 120 (Y): C 176.549 176.549 175.814 0.735 RESID 120 (Y): CA 59.157 59.157 59.536 -0.379 RESID 120 (Y): CB 38.425 38.425 38.890 -0.465 RESID 120 (Y): H 7.861 7.861 8.030 -0.170 RESID 121 (L): N 120.192 120.192 121.973 -1.781 RESID 121 (L): HA 4.036 4.036 4.227 -0.191 RESID 121 (L): C 178.076 178.076 176.414 1.662 RESID 121 (L): CA 55.859 55.859 54.371 1.488 RESID 121 (L): CB 42.330 42.330 40.179 2.151 RESID 121 (L): H 7.906 7.906 7.549 0.357 RESID 122 (K): N 119.592 119.592 123.575 -3.983 RESID 122 (K): HA 4.107 4.107 4.353 -0.246 RESID 122 (K): C 177.076 177.076 176.035 1.041 RESID 122 (K): CA 57.162 57.162 55.195 1.967 RESID 122 (K): CB 32.829 32.829 29.912 2.917 RESID 122 (K): H 7.837 7.837 7.605 0.232 RESID 123 (R): N 120.579 120.579 121.281 -0.702 RESID 123 (R): HA 4.205 4.205 4.334 -0.129 RESID 123 (R): C 177.000 177.000 175.877 1.123 RESID 123 (R): CA 56.805 56.805 56.661 0.144 RESID 123 (R): CB 30.714 30.714 30.762 -0.048 RESID 123 (R): H 7.963 7.963 7.860 0.103 RESID 124 (V): N 119.201 119.201 121.711 -2.510 RESID 124 (V): HA 3.972 3.972 4.178 -0.206 RESID 124 (V): C 177.109 177.109 175.889 1.220 RESID 124 (V): CA 62.807 62.807 61.527 1.280 RESID 124 (V): CB 32.573 32.573 32.597 -0.024 RESID 124 (V): H 8.021 8.021 8.506 -0.485 RESID 125 (G): N 110.920 110.920 110.099 0.821 RESID 125 (G): C 174.121 174.121 173.906 0.215 RESID 125 (G): CA 45.477 45.477 46.398 -0.921 RESID 125 (G): H 8.232 8.232 8.116 0.116 RESID 126 (A): N 122.742 122.742 125.925 -3.183 RESID 126 (A): HA 4.200 4.200 4.366 -0.166 RESID 126 (A): C 177.835 177.835 176.534 1.301 RESID 126 (A): CA 52.604 52.604 52.304 0.300 RESID 126 (A): CB 19.365 19.365 19.949 -0.584 RESID 126 (A): H 7.975 7.975 8.188 -0.213 RESID 127 (A): N 121.841 121.841 122.664 -0.823 RESID 127 (A): HA 4.167 4.167 4.387 -0.220 RESID 127 (A): C 177.747 177.747 176.318 1.429 RESID 127 (A): CA 52.630 52.630 51.502 1.128 RESID 127 (A): CB 19.223 19.223 19.714 -0.491 RESID 127 (A): H 8.167 8.167 7.909 0.258 RESID 128 (N): N 116.418 116.418 118.052 -1.634 RESID 128 (N): HA 4.583 4.583 4.661 -0.078 RESID 128 (N): C 175.131 175.131 174.274 0.857 RESID 128 (N): CA 53.322 53.322 52.891 0.431 RESID 128 (N): CB 38.847 38.847 39.117 -0.270 RESID 128 (N): H 8.215 8.215 8.373 -0.158 RESID 129 (N): N 118.026 118.026 119.416 -1.390 RESID 129 (N): HA 4.567 4.567 4.715 -0.148 RESID 129 (N): C 175.155 175.155 173.728 1.427 RESID 129 (N): CA 53.480 53.480 53.080 0.400 RESID 129 (N): CB 38.787 38.787 40.073 -1.286 RESID 129 (N): H 8.224 8.224 8.519 -0.295 RESID 130 (Q): N 119.026 119.026 119.137 -0.111 RESID 130 (Q): HA 4.185 4.185 4.677 -0.492 RESID 130 (Q): C 175.568 175.568 174.151 1.417 RESID 130 (Q): CA 56.182 56.182 55.415 0.767 RESID 130 (Q): CB 29.460 29.460 31.766 -2.306 RESID 130 (Q): H 8.218 8.218 8.520 -0.302 RESID 131 (N): N 119.416 119.416 116.772 2.644 RESID 131 (N): HA 4.878 4.878 4.961 -0.083 RESID 131 (N): C 173.421 173.421 172.858 0.563 RESID 131 (N): CA 51.273 51.273 52.181 -0.908 RESID 131 (N): CB 38.907 38.907 38.784 0.123 RESID 131 (N): H 8.350 8.350 8.649 -0.299 RESID 132 (P): HA 4.307 4.307 5.124 -0.817 RESID 132 (P): C 176.890 176.890 175.576 1.314 RESID 132 (P): CA 63.235 63.235 62.131 1.104 RESID 132 (P): CB 32.138 32.138 33.267 -1.129 RESID 133 (A): N 122.558 122.558 122.414 0.144 RESID 133 (A): HA 4.202 4.202 4.821 -0.619 RESID 133 (A): C 177.747 177.747 176.946 0.801 RESID 133 (A): CA 52.465 52.465 51.877 0.588 RESID 133 (A): CB 19.155 19.155 19.152 0.003 RESID 133 (A): H 8.187 8.187 8.758 -0.571 RESID 134 (A): N 122.193 122.193 124.853 -2.660 RESID 134 (A): HA 4.163 4.163 5.102 -0.939 RESID 134 (A): C 177.953 177.953 177.350 0.603 RESID 134 (A): CA 52.725 52.725 51.987 0.738 RESID 134 (A): CB 19.312 19.312 19.860 -0.548 RESID 134 (A): H 8.038 8.038 8.536 -0.498 RESID 135 (E): N 118.884 118.884 121.312 -2.428 RESID 135 (E): HA 4.136 4.136 4.532 -0.396 RESID 135 (E): C 176.274 176.274 174.605 1.669 RESID 135 (E): CA 56.686 56.686 57.021 -0.335 RESID 135 (E): CB 30.476 30.476 30.221 0.255 RESID 135 (E): H 8.231 8.231 8.474 -0.243 RESID 136 (D): N 120.916 120.916 122.573 -1.657 RESID 136 (D): HA 4.480 4.480 4.809 -0.329 RESID 136 (D): C 176.615 176.615 176.610 0.005 RESID 136 (D): CA 54.701 54.701 53.802 0.899 RESID 136 (D): CB 41.317 41.317 41.799 -0.482 RESID 136 (D): H 8.258 8.258 8.069 0.189 RESID 137 (K): N 121.719 121.719 119.323 2.396 RESID 137 (K): HA 4.210 4.210 4.288 -0.078 RESID 137 (K): C 177.483 177.483 176.603 0.880 RESID 137 (K): CA 56.745 56.745 56.595 0.150 RESID 137 (K): CB 32.522 32.522 32.904 -0.382 RESID 137 (K): H 8.284 8.284 8.372 -0.088 RESID 138 (G): N 108.480 108.480 106.922 1.558 RESID 138 (G): C 174.154 174.154 173.336 0.818 RESID 138 (G): CA 45.663 45.663 44.683 0.980 RESID 138 (G): H 8.377 8.377 7.805 0.572 RESID 139 (A): N 122.732 122.732 123.724 -0.992 RESID 139 (A): HA 4.300 4.300 4.105 0.195 RESID 139 (A): C 178.164 178.164 176.047 2.117 RESID 139 (A): CA 52.793 52.793 52.534 0.259 RESID 139 (A): CB 19.354 19.354 17.962 1.392 RESID 139 (A): H 8.006 8.006 7.982 0.024 RESID 140 (T): N 112.414 112.414 112.593 -0.179 RESID 140 (T): HA 4.285 4.285 4.113 0.172 RESID 140 (T): C 174.670 174.670 173.318 1.352 RESID 140 (T): CA 61.672 61.672 62.828 -1.156 RESID 140 (T): CB 69.764 69.764 68.044 1.720 RESID 140 (T): H 8.091 8.091 8.213 -0.122 RESID 141 (T): N 118.127 118.127 115.177 2.950 RESID 141 (T): HA 4.538 4.538 4.202 0.336 RESID 141 (T): C 172.989 172.989 173.874 -0.885 RESID 141 (T): CA 59.935 59.935 62.572 -2.636 RESID 141 (T): CB 69.680 69.680 68.482 1.198 RESID 141 (T): H 8.135 8.135 8.142 -0.007 RESID 142 (P): HA 4.305 4.305 4.404 -0.099 RESID 142 (P): C 177.098 177.098 176.585 0.513 RESID 142 (P): CA 63.549 63.549 63.387 0.162 RESID 142 (P): CB 32.102 32.102 32.055 0.047 RESID 143 (A): N 123.195 123.195 120.667 2.528 RESID 143 (A): HA 4.205 4.205 4.053 0.152 RESID 143 (A): C 178.307 178.307 176.745 1.562 RESID 143 (A): CA 52.886 52.886 52.307 0.579 RESID 143 (A): CB 19.282 19.282 16.959 2.323 RESID 143 (A): H 8.327 8.327 7.890 0.437 RESID 144 (S): N 114.303 114.303 114.279 0.024 RESID 144 (S): HA 4.324 4.324 4.371 -0.047 RESID 144 (S): C 175.231 175.231 174.727 0.504 RESID 144 (S): CA 58.478 58.478 58.187 0.291 RESID 144 (S): CB 63.893 63.893 63.766 0.127 RESID 144 (S): H 8.192 8.192 7.790 0.402 RESID 145 (K): N 122.586 122.586 121.600 0.986 RESID 145 (K): HA 4.175 4.175 4.067 0.107 RESID 145 (K): C 177.331 177.331 174.852 2.479 RESID 145 (K): CA 57.218 57.218 57.092 0.126 RESID 145 (K): CB 32.760 32.760 31.594 1.166 RESID 145 (K): H 8.343 8.343 8.497 -0.154 RESID 146 (E): N 120.369 120.369 121.915 -1.546 RESID 146 (E): HA 4.140 4.140 4.367 -0.227 RESID 146 (E): C 177.356 177.356 176.153 1.203 RESID 146 (E): CA 56.956 56.956 56.304 0.652 RESID 146 (E): CB 29.880 29.880 30.521 -0.641 RESID 146 (E): H 8.267 8.267 8.246 0.021 RESID 147 (E): N 120.931 120.931 118.344 2.587 RESID 147 (E): HA 4.119 4.119 4.936 -0.817 RESID 147 (E): C 177.176 177.176 174.655 2.521 RESID 147 (E): CA 57.401 57.401 54.899 2.502 RESID 147 (E): CB 30.145 30.145 31.268 -1.123 RESID 147 (E): H 8.237 8.237 8.637 -0.400 RESID 148 (A): N 123.637 123.637 123.652 -0.015 RESID 148 (A): HA 4.163 4.163 4.621 -0.458 RESID 148 (A): C 178.562 178.562 176.300 2.262 RESID 148 (A): CA 53.382 53.382 51.554 1.828 RESID 148 (A): CB 18.897 18.897 19.793 -0.896 RESID 148 (A): H 8.167 8.167 8.416 -0.249 RESID 149 (K): N 118.968 118.968 121.605 -2.637 RESID 149 (K): HA 4.147 4.147 4.552 -0.405 RESID 149 (K): C 177.645 177.645 175.708 1.937 RESID 149 (K): CA 57.162 57.162 56.908 0.254 RESID 149 (K): CB 32.812 32.812 33.189 -0.377 RESID 149 (K): H 8.048 8.048 8.612 -0.564 RESID 150 (K): N 121.244 121.244 122.340 -1.096 RESID 150 (K): HA 4.147 4.147 4.706 -0.559 RESID 150 (K): C 177.582 177.582 174.741 2.841 RESID 150 (K): CA 57.401 57.401 55.248 2.152 RESID 150 (K): CB 32.994 32.994 34.858 -1.864 RESID 150 (K): H 8.131 8.131 8.613 -0.482 RESID 151 (S): N 115.843 115.843 115.806 0.037 RESID 151 (S): HA 4.311 4.311 4.776 -0.465 RESID 151 (S): C 175.417 175.417 172.754 2.663 RESID 151 (S): CA 59.247 59.247 58.049 1.198 RESID 151 (S): CB 63.593 63.593 64.718 -1.125 RESID 151 (S): H 8.229 8.229 8.576 -0.347 RESID 152 (E): N 122.338 122.338 121.264 1.074 RESID 152 (E): HA 4.144 4.144 5.173 -1.029 RESID 152 (E): C 177.135 177.135 174.734 2.401 RESID 152 (E): CA 57.430 57.430 55.562 1.869 RESID 152 (E): CB 30.208 30.208 31.895 -1.687 RESID 152 (E): H 8.312 8.312 8.775 -0.463 RESID 153 (A): N 123.058 123.058 122.482 0.576 RESID 153 (A): HA 4.130 4.130 4.538 -0.408 RESID 153 (A): C 178.426 178.426 176.068 2.358 RESID 153 (A): CA 53.321 53.321 51.709 1.611 RESID 153 (A): CB 18.996 18.996 19.950 -0.953 RESID 153 (A): H 8.092 8.092 8.292 -0.200 RESID 154 (A): N 121.307 121.307 122.280 -0.973 RESID 154 (A): HA 4.150 4.150 5.241 -1.091 RESID 154 (A): C 178.483 178.483 177.510 0.973 RESID 154 (A): CA 53.174 53.174 52.316 0.858 RESID 154 (A): CB 19.013 19.013 20.187 -1.174 RESID 154 (A): H 8.013 8.013 9.979 -1.966 RESID 155 (A): N 121.517 121.517 122.167 -0.650 RESID 155 (A): HA 4.150 4.150 4.757 -0.607 RESID 155 (A): C 178.670 178.670 177.922 0.748 RESID 155 (A): CA 53.136 53.136 51.618 1.518 RESID 155 (A): CB 19.055 19.055 19.981 -0.926 RESID 155 (A): H 7.986 7.986 8.095 -0.109 RESID 156 (K): N 118.967 118.967 117.617 1.350 RESID 156 (K): HA 4.123 4.123 3.921 0.202 RESID 156 (K): C 177.120 177.120 175.450 1.670 RESID 156 (K): CA 57.118 57.118 57.484 -0.366 RESID 156 (K): CB 32.901 32.901 31.674 1.227 RESID 156 (K): H 8.054 8.054 8.763 -0.709 RESID 157 (N): N 117.758 117.758 116.588 1.170 RESID 157 (N): HA 4.500 4.500 4.333 0.167 RESID 157 (N): C 175.326 175.326 174.635 0.691 RESID 157 (N): CA 54.458 54.458 53.734 0.724 RESID 157 (N): CB 38.994 38.994 37.318 1.676 RESID 157 (N): H 8.207 8.207 8.096 0.111 RESID 158 (A): N 123.238 123.238 121.982 1.256 RESID 158 (A): HA 4.194 4.194 4.347 -0.153 RESID 158 (A): C 178.494 178.494 178.207 0.287 RESID 158 (A): CA 53.028 53.028 52.312 0.716 RESID 158 (A): CB 19.069 19.069 19.720 -0.651 RESID 158 (A): H 8.066 8.066 8.092 -0.026 RESID 159 (G): N 106.816 106.816 108.243 -1.427 RESID 159 (G): C 174.529 174.529 173.313 1.216 RESID 159 (G): CA 45.508 45.508 44.810 0.698 RESID 159 (G): H 8.262 8.262 8.918 -0.656 RESID 160 (K): N 119.667 119.667 118.548 1.119 RESID 160 (K): HA 4.204 4.204 5.073 -0.869 RESID 160 (K): C 176.769 176.769 175.229 1.540 RESID 160 (K): CA 56.333 56.333 55.953 0.380 RESID 160 (K): CB 33.206 33.206 34.981 -1.775 RESID 160 (K): H 7.972 7.972 9.079 -1.107 RESID 161 (A): N 124.164 124.164 122.847 1.317 RESID 161 (A): HA 4.204 4.204 5.271 -1.067 RESID 161 (A): C 177.692 177.692 175.579 2.113 RESID 161 (A): CA 52.607 52.607 51.784 0.823 RESID 161 (A): CB 19.264 19.264 20.897 -1.633 RESID 161 (A): H 8.220 8.220 8.746 -0.526 RESID 162 (A): N 122.558 122.558 120.772 1.786 RESID 162 (A): HA 4.196 4.196 5.359 -1.163 RESID 162 (A): C 178.479 178.479 177.405 1.074 RESID 162 (A): CA 52.814 52.814 51.776 1.038 RESID 162 (A): CB 19.324 19.324 20.649 -1.325 RESID 162 (A): H 8.145 8.145 10.396 -2.251 RESID 163 (G): N 107.088 107.088 107.011 0.077 RESID 163 (G): C 174.176 174.176 173.147 1.029 RESID 163 (G): CA 45.398 45.398 45.273 0.125 RESID 163 (G): H 8.221 8.221 9.239 -1.018 RESID 164 (K): N 119.914 119.914 117.853 2.061 RESID 164 (K): HA 4.208 4.208 4.560 -0.352 RESID 164 (K): C 176.285 176.285 176.021 0.264 RESID 164 (K): CA 56.210 56.210 57.707 -1.497 RESID 164 (K): CB 33.330 33.330 31.354 1.976 RESID 164 (K): H 7.985 7.985 9.909 -1.924 RESID 165 (A): N 124.487 124.487 122.340 2.147 RESID 165 (A): HA 4.207 4.207 5.139 -0.932 RESID 165 (A): C 177.450 177.450 175.475 1.975 RESID 165 (A): CA 52.085 52.085 51.514 0.571 RESID 165 (A): CB 19.379 19.379 21.305 -1.926 RESID 165 (A): H 8.195 8.195 8.397 -0.202 RESID 166 (L): N 122.587 122.587 122.957 -0.370 RESID 166 (L): HA 4.490 4.490 4.650 -0.160 RESID 166 (L): C 175.557 175.557 174.918 0.639 RESID 166 (L): CA 52.863 52.863 53.698 -0.835 RESID 166 (L): CB 41.637 41.637 41.553 0.084 RESID 166 (L): H 8.171 8.171 8.371 -0.200 RESID 167 (P): HA 4.329 4.329 4.666 -0.337 RESID 167 (P): C 177.120 177.120 175.750 1.370 RESID 167 (P): CA 62.975 62.975 62.686 0.289 RESID 167 (P): CB 32.288 32.288 32.595 -0.307 RESID 168 (K): N 121.028 121.028 118.906 2.122 RESID 168 (K): HA 4.232 4.232 4.748 -0.516 RESID 168 (K): C 177.186 177.186 175.475 1.711 RESID 168 (K): CA 56.533 56.533 55.559 0.974 RESID 168 (K): CB 33.177 33.177 34.775 -1.598 RESID 168 (K): H 8.407 8.407 8.701 -0.294 RESID 169 (T): N 114.199 114.199 113.777 0.422 RESID 169 (T): HA 4.302 4.302 4.612 -0.310 RESID 169 (T): C 174.626 174.626 174.114 0.512 RESID 169 (T): CA 61.484 61.484 61.105 0.379 RESID 169 (T): CB 69.446 69.446 69.990 -0.544 RESID 169 (T): H 8.066 8.066 8.084 -0.018 RESID 170 (S): N 117.128 117.128 119.538 -2.410 RESID 170 (S): HA 4.670 4.670 4.452 0.218 RESID 170 (S): C 174.275 174.275 174.905 -0.630 RESID 170 (S): CA 58.323 58.323 58.278 0.045 RESID 170 (S): CB 63.519 63.519 62.263 1.256 RESID 170 (S): H 8.252 8.252 8.720 -0.468 RESID 171 (A): N 125.482 125.482 129.966 -4.484 RESID 171 (A): HA 4.238 4.238 4.349 -0.111 RESID 171 (A): C 177.683 177.683 176.972 0.711 RESID 171 (A): CA 52.580 52.580 51.872 0.708 RESID 171 (A): CB 19.397 19.397 18.259 1.138 RESID 171 (A): H 8.256 8.256 8.579 -0.323 RESID 172 (V): N 118.703 118.703 119.527 -0.824 RESID 172 (V): HA 3.906 3.906 4.017 -0.111 RESID 172 (V): C 176.077 176.077 176.061 0.016 RESID 172 (V): CA 62.194 62.194 63.626 -1.432 RESID 172 (V): CB 32.858 32.858 32.728 0.130 RESID 172 (V): H 7.944 7.944 7.668 0.276 RESID 173 (K): N 124.438 124.438 124.009 0.429 RESID 173 (K): C 176.175 176.175 175.091 1.084 RESID 173 (K): CA 57.432 57.432 55.571 1.861 RESID 173 (K): CB 29.838 29.838 33.778 -3.939 RESID 173 (K): H 8.225 8.225 8.450 -0.225 N HA C CA CB H RESID 3 (D): -1.581 ----- 0.942 1.330 -0.878 0.383 RESID 4 (E): 1.578 0.019 2.115 0.467 0.251 -0.045 RESID 5 (A): -4.698 -0.244 2.744 1.119 -0.673 0.148 RESID 6 (T): -4.785 -0.635 0.599 0.240 -0.223 -0.317 RESID 7 (D): -6.642 -0.190 -0.104 0.116 0.322 -0.845 RESID 8 (A): 3.357 0.233 1.748 0.536 1.607 0.502 RESID 9 (A): 2.056 0.058 1.652 0.204 0.080 0.016 RESID 10 (R): -0.085 -0.177 1.287 0.939 0.662 -0.430 RESID 11 (N): -2.959 0.144 -0.027 -0.421 0.331 -0.028 RESID 12 (N): -5.279 -0.180 1.323 0.680 -0.508 -0.397 RESID 13 (D): -0.173 -0.183 0.774 0.082 -0.431 0.485 RESID 14 (G): 0.555 ----- 1.391 0.018 ----- -0.143 RESID 15 (A): -0.743 -0.502 0.313 1.778 -0.363 0.262 RESID 16 (Y): -8.176 0.224 -1.156 -3.284 0.776 -1.017 RESID 17 (Y): 1.831 -0.042 -1.468 -2.042 0.166 -0.512 RESID 18 (L): 4.476 -0.165 0.721 -0.379 0.700 -0.135 RESID 19 (Q): 4.154 0.110 1.419 -0.301 2.192 -0.194 RESID 20 (T): 3.357 -0.286 1.557 -0.814 -0.453 0.129 RESID 21 (Q): 1.139 -0.247 0.398 0.848 -1.761 -0.209 RESID 22 (F): 2.187 0.345 2.587 -1.315 1.603 0.023 RESID 23 (T): -0.727 -0.137 1.398 1.010 -1.120 0.089 RESID 24 (N): -0.463 -0.065 1.587 0.799 0.825 -0.374 RESID 25 (A): -5.067 -0.473 0.236 1.601 -1.638 -0.189 RESID 26 (D): -3.270 -0.176 1.120 -1.147 -0.762 0.053 RESID 27 (K): 2.909 -0.233 1.872 0.501 0.459 -0.497 RESID 28 (V): -0.125 -1.295 0.054 0.521 -1.594 -0.054 RESID 29 (N): -0.599 -0.099 1.180 -0.066 -0.512 -0.580 RESID 30 (E): -0.549 0.077 -0.343 -0.230 0.658 -0.050 RESID 31 (Y): 0.856 0.006 0.533 0.256 0.465 -0.215 RESID 32 (L): 0.647 -0.154 1.623 0.513 -0.142 0.296 RESID 33 (A): 0.970 0.056 1.031 0.398 -0.570 0.029 RESID 34 (Q): -0.870 -0.107 -0.756 -0.936 -0.595 0.105 RESID 35 (H): -5.082 0.307 -1.569 -1.673 -0.821 -0.603 RESID 36 (D): 0.331 -0.215 -0.618 1.200 3.099 -0.477 RESID 37 (G): -3.604 ----- 1.674 0.249 ----- 0.554 RESID 38 (E): 0.695 0.047 0.606 0.486 0.354 -0.237 RESID 39 (I): 1.724 -0.299 0.624 -0.786 -0.140 -0.059 RESID 40 (R): -2.301 0.358 0.633 1.710 0.667 0.031 RESID 41 (A): -1.874 0.079 1.147 0.136 0.033 -0.525 RESID 42 (E): -0.897 -0.029 2.217 1.290 0.447 -0.396 RESID 43 (A): 2.106 -0.266 -1.368 0.633 -1.538 0.491 RESID 44 (A): -5.398 0.099 -0.567 -0.221 0.048 -0.138 RESID 45 (A): -2.523 -0.190 0.586 -0.502 -0.146 -0.512 RESID 46 (D): 4.087 -0.102 -0.086 0.979 1.697 -0.158 RESID 47 (P): ----- -0.135 1.533 0.590 0.491 ----- RESID 48 (A): -1.763 0.069 1.491 -0.099 -0.233 -0.069 RESID 49 (V): 2.263 -0.311 -0.804 0.061 -0.077 -0.769 RESID 50 (V): -0.153 0.072 1.998 -0.471 1.046 -0.157 RESID 51 (A): -0.166 0.093 1.444 0.108 -0.052 -0.421 RESID 52 (A): -0.467 0.188 1.488 -0.368 0.161 -0.227 RESID 53 (K): 3.163 -0.056 -1.077 -0.897 -0.073 0.992 RESID 54 (A): 0.047 0.053 1.712 0.304 -0.595 0.051 RESID 55 (A): -1.373 0.011 0.054 0.372 -0.963 -0.219 RESID 56 (L): -1.516 0.095 -0.103 -0.688 0.811 -0.952 RESID 57 (D): -1.079 -0.110 -0.324 -0.518 -0.690 0.211 RESID 58 (A): -2.927 -0.058 -0.088 -1.222 -0.386 -0.567 RESID 59 (V): 0.742 0.089 -0.303 -0.095 -0.052 -0.088 RESID 60 (E): 1.809 -0.173 0.338 -1.474 -0.162 0.694 RESID 61 (G): 3.532 ----- 0.882 0.860 ----- 0.101 RESID 62 (G): 1.566 ----- 0.186 0.648 ----- -0.046 RESID 63 (S): -0.198 0.243 0.291 1.841 0.098 0.309 RESID 64 (H): ----- 0.099 -1.647 -1.302 -0.784 ----- RESID 65 (N): -1.857 0.065 -0.618 0.019 -0.270 -0.221 RESID 66 (Y): -1.839 -0.449 -0.969 0.907 0.479 -0.659 RESID 67 (G): -1.122 ----- 1.133 0.612 ----- -0.068 RESID 68 (E): -1.623 0.077 0.576 -0.167 -0.024 0.159 RESID 69 (V): 2.950 0.054 1.902 -0.381 0.519 -0.210 RESID 70 (K): 3.006 0.027 0.110 1.503 1.000 0.311 RESID 71 (A): -0.925 0.047 1.402 0.024 -0.033 0.230 RESID 72 (A): -1.525 0.079 1.798 -0.144 -0.272 -0.437 RESID 73 (Y): 0.145 -0.038 -1.787 0.514 -0.741 -0.895 RESID 74 (E): -0.375 -0.245 0.465 -0.400 -0.422 0.042 RESID 75 (A): -2.047 0.101 0.490 -0.109 -0.173 -0.234 RESID 76 (A): -1.340 0.062 1.885 0.041 -1.234 -0.121 RESID 77 (F): 0.014 -0.216 -0.700 1.165 -0.297 0.409 RESID 78 (N): -0.096 0.326 0.289 0.395 0.292 0.346 RESID 79 (N): -3.533 0.079 0.845 -0.324 0.069 -0.436 RESID 80 (A): 0.720 0.008 -0.485 0.305 1.410 -0.587 RESID 81 (F): -0.911 -0.530 -0.497 2.510 1.051 0.932 RESID 82 (N): -1.925 -0.080 0.197 -0.234 -0.249 -0.461 RESID 83 (A): -1.270 0.207 2.159 0.154 -0.452 -0.401 RESID 84 (V): 1.164 0.037 0.643 -0.060 -0.287 0.077 RESID 85 (R): 1.491 -0.442 0.037 1.092 0.451 0.387 RESID 86 (N): -4.352 -0.101 0.584 -0.692 -0.566 -0.650 RESID 87 (K): -0.807 -0.123 0.530 0.160 -0.684 -0.795 RESID 88 (Y): 0.996 -0.190 1.116 0.312 -0.541 -0.015 RESID 89 (V): 1.517 -0.353 0.954 1.094 -0.138 -0.054 RESID 90 (Q): -1.470 -0.093 1.304 0.302 0.405 -0.732 RESID 91 (R): -2.451 -0.066 0.687 -0.706 0.083 -0.189 RESID 92 (F): 0.229 -0.442 0.301 0.977 0.445 -0.251 RESID 93 (Q): -0.902 0.211 -1.125 -0.614 -0.320 -0.137 RESID 94 (A): -3.868 0.032 -0.731 -1.203 0.386 -0.744 RESID 95 (T): -3.349 -0.165 -0.069 -0.940 0.883 -0.769 RESID 96 (Y): 2.929 -0.702 -0.217 0.575 -0.725 0.037 RESID 97 (N): 0.703 -0.349 -0.739 -0.417 0.123 0.100 RESID 98 (N): 1.413 -0.009 0.541 -1.567 1.627 -0.559 RESID 99 (A): 2.495 -0.400 1.290 0.620 -0.813 -0.017 RESID 100 (T): -3.150 -0.316 -0.231 -0.689 -0.673 0.159 RESID 101 (E): 1.039 -0.361 1.702 0.852 -0.275 -0.267 RESID 102 (Q): -1.059 -0.004 0.196 0.207 1.271 -0.047 RESID 103 (E): -4.927 -0.100 -1.220 0.771 0.272 0.152 RESID 104 (G): 1.173 ----- 0.375 0.765 ----- -0.189 RESID 105 (K): 1.007 0.115 1.751 -0.189 -0.114 0.600 RESID 106 (T): 3.261 -0.102 -0.663 -0.569 0.606 0.314 RESID 107 (Y): 0.876 -0.233 0.625 1.830 3.124 0.735 RESID 108 (I): 3.399 -0.522 0.432 0.791 -2.497 0.629 RESID 109 (Q): 5.088 -0.809 0.512 1.449 -1.947 0.058 RESID 110 (G): 3.263 ----- 0.863 0.461 ----- 0.040 RESID 111 (E): 1.285 -0.220 2.226 0.431 -1.098 -0.326 RESID 112 (T): 6.569 -0.179 -0.022 0.984 -0.840 0.288 RESID 113 (P): ----- 0.005 -0.026 -1.017 -0.093 ----- RESID 114 (E): 0.675 -0.005 -0.304 -0.094 1.040 -0.278 RESID 115 (Q): -0.068 0.089 -0.341 -1.466 0.248 0.085 RESID 116 (A): 2.997 -0.018 0.755 -0.269 0.026 0.385 RESID 117 (N): -1.647 -0.052 -1.177 -0.614 0.150 0.421 RESID 118 (A): -0.446 -0.037 -0.805 -0.013 0.567 -0.414 RESID 119 (R): -2.053 0.048 -0.077 -0.861 0.492 0.174 RESID 120 (Y): 0.656 0.080 0.735 -0.379 -0.465 -0.170 RESID 121 (L): -1.781 -0.191 1.662 1.488 2.151 0.357 RESID 122 (K): -3.983 -0.246 1.041 1.967 2.917 0.232 RESID 123 (R): -0.702 -0.129 1.123 0.144 -0.048 0.103 RESID 124 (V): -2.510 -0.206 1.220 1.280 -0.024 -0.485 RESID 125 (G): 0.821 ----- 0.215 -0.921 ----- 0.116 RESID 126 (A): -3.183 -0.166 1.301 0.300 -0.584 -0.213 RESID 127 (A): -0.823 -0.220 1.429 1.128 -0.491 0.258 RESID 128 (N): -1.634 -0.078 0.857 0.431 -0.270 -0.158 RESID 129 (N): -1.390 -0.148 1.427 0.400 -1.286 -0.295 RESID 130 (Q): -0.111 -0.492 1.417 0.767 -2.306 -0.302 RESID 131 (N): 2.644 -0.083 0.563 -0.908 0.123 -0.299 RESID 132 (P): ----- -0.817 1.314 1.104 -1.129 ----- RESID 133 (A): 0.144 -0.619 0.801 0.588 0.003 -0.571 RESID 134 (A): -2.660 -0.939 0.603 0.738 -0.548 -0.498 RESID 135 (E): -2.428 -0.396 1.669 -0.335 0.255 -0.243 RESID 136 (D): -1.657 -0.329 0.005 0.899 -0.482 0.189 RESID 137 (K): 2.396 -0.078 0.880 0.150 -0.382 -0.088 RESID 138 (G): 1.558 ----- 0.818 0.980 ----- 0.572 RESID 139 (A): -0.992 0.195 2.117 0.259 1.392 0.024 RESID 140 (T): -0.179 0.172 1.352 -1.156 1.720 -0.122 RESID 141 (T): 2.950 0.336 -0.885 -2.636 1.198 -0.007 RESID 142 (P): ----- -0.099 0.513 0.162 0.047 ----- RESID 143 (A): 2.528 0.152 1.562 0.579 2.323 0.437 RESID 144 (S): 0.024 -0.047 0.504 0.291 0.127 0.402 RESID 145 (K): 0.986 0.107 2.479 0.126 1.166 -0.154 RESID 146 (E): -1.546 -0.227 1.203 0.652 -0.641 0.021 RESID 147 (E): 2.587 -0.817 2.521 2.502 -1.123 -0.400 RESID 148 (A): -0.015 -0.458 2.262 1.828 -0.896 -0.249 RESID 149 (K): -2.637 -0.405 1.937 0.254 -0.377 -0.564 RESID 150 (K): -1.096 -0.559 2.841 2.152 -1.864 -0.482 RESID 151 (S): 0.037 -0.465 2.663 1.198 -1.125 -0.347 RESID 152 (E): 1.074 -1.029 2.401 1.869 -1.687 -0.463 RESID 153 (A): 0.576 -0.408 2.358 1.611 -0.953 -0.200 RESID 154 (A): -0.973 -1.091 0.973 0.858 -1.174 -1.966 RESID 155 (A): -0.650 -0.607 0.748 1.518 -0.926 -0.109 RESID 156 (K): 1.350 0.202 1.670 -0.366 1.227 -0.709 RESID 157 (N): 1.170 0.167 0.691 0.724 1.676 0.111 RESID 158 (A): 1.256 -0.153 0.287 0.716 -0.651 -0.026 RESID 159 (G): -1.427 ----- 1.216 0.698 ----- -0.656 RESID 160 (K): 1.119 -0.869 1.540 0.380 -1.775 -1.107 RESID 161 (A): 1.317 -1.067 2.113 0.823 -1.633 -0.526 RESID 162 (A): 1.786 -1.163 1.074 1.038 -1.325 -2.251 RESID 163 (G): 0.077 ----- 1.029 0.125 ----- -1.018 RESID 164 (K): 2.061 -0.352 0.264 -1.497 1.976 -1.924 RESID 165 (A): 2.147 -0.932 1.975 0.571 -1.926 -0.202 RESID 166 (L): -0.370 -0.160 0.639 -0.835 0.084 -0.200 RESID 167 (P): ----- -0.337 1.370 0.289 -0.307 ----- RESID 168 (K): 2.122 -0.516 1.711 0.974 -1.598 -0.294 RESID 169 (T): 0.422 -0.310 0.512 0.379 -0.544 -0.018 RESID 170 (S): -2.410 0.218 -0.630 0.045 1.256 -0.468 RESID 171 (A): -4.484 -0.111 0.711 0.708 1.138 -0.323 RESID 172 (V): -0.824 -0.111 0.016 -1.432 0.130 0.276 RESID 173 (K): 0.429 ----- 1.084 1.861 -3.939 -0.225 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 165 Average Difference: 0.198 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 180 Average Difference: 0.156 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 172 Average Difference: -0.692 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 172 Average Difference: -0.229 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 161 Average Difference: 0.067 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 165 Average Difference: 0.159 +/- 0.465 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): C 173.615 173.615 177.599 -3.984 RESID 2 (A): CA 51.931 51.931 52.029 -0.098 RESID 2 (A): CB 19.336 19.336 20.922 -1.586 RESID 3 (D): N 119.221 119.221 116.376 2.845 RESID 3 (D): C 176.000 176.000 177.179 -1.179 RESID 3 (D): CA 54.671 54.671 56.270 -1.599 RESID 3 (D): CB 41.168 41.168 39.836 1.332 RESID 3 (D): H 8.604 8.604 8.702 -0.098 RESID 4 (E): N 120.721 120.721 119.523 1.198 RESID 4 (E): HA 4.141 4.141 3.877 0.264 RESID 4 (E): C 176.725 176.725 175.918 0.807 RESID 4 (E): CA 57.192 57.192 58.839 -1.647 RESID 4 (E): CB 30.124 30.124 29.011 1.113 RESID 4 (E): H 8.524 8.524 8.589 -0.065 RESID 5 (A): N 123.768 123.768 118.746 5.022 RESID 5 (A): HA 4.244 4.244 4.517 -0.273 RESID 5 (A): C 178.450 178.450 176.863 1.587 RESID 5 (A): CA 52.881 52.881 52.378 0.503 RESID 5 (A): CB 19.174 19.174 20.876 -1.702 RESID 5 (A): H 8.381 8.381 8.022 0.359 RESID 6 (T): N 112.206 112.206 116.630 -4.424 RESID 6 (T): HA 4.186 4.186 4.078 0.108 RESID 6 (T): C 174.868 174.868 173.413 1.455 RESID 6 (T): CA 62.343 62.343 62.868 -0.525 RESID 6 (T): CB 69.818 69.818 68.473 1.345 RESID 6 (T): H 7.993 7.993 8.026 -0.033 RESID 7 (D): N 121.490 121.490 122.702 -1.212 RESID 7 (D): HA 4.480 4.480 4.594 -0.114 RESID 7 (D): C 176.571 176.571 175.977 0.594 RESID 7 (D): CA 54.839 54.839 53.780 1.059 RESID 7 (D): CB 41.138 41.138 41.749 -0.611 RESID 7 (D): H 8.213 8.213 8.179 0.034 RESID 8 (A): N 123.333 123.333 122.239 1.094 RESID 8 (A): HA 4.162 4.162 4.541 -0.379 RESID 8 (A): C 178.131 178.131 175.917 2.214 RESID 8 (A): CA 53.132 53.132 52.205 0.927 RESID 8 (A): CB 19.049 19.049 19.181 -0.132 RESID 8 (A): H 8.070 8.070 8.373 -0.303 RESID 9 (A): N 120.874 120.874 122.809 -1.935 RESID 9 (A): HA 4.155 4.155 4.691 -0.536 RESID 9 (A): C 178.241 178.241 175.357 2.884 RESID 9 (A): CA 52.936 52.936 52.080 0.856 RESID 9 (A): CB 18.970 18.970 20.989 -2.019 RESID 9 (A): H 8.037 8.037 8.619 -0.582 RESID 10 (R): N 118.211 118.211 118.813 -0.602 RESID 10 (R): HA 4.175 4.175 4.378 -0.203 RESID 10 (R): C 176.395 176.395 174.641 1.754 RESID 10 (R): CA 56.349 56.349 55.047 1.302 RESID 10 (R): CB 30.709 30.709 29.554 1.155 RESID 10 (R): H 7.934 7.934 8.559 -0.625 RESID 11 (N): N 118.115 118.115 119.351 -1.236 RESID 11 (N): HA 4.590 4.590 4.734 -0.144 RESID 11 (N): C 175.253 175.253 174.788 0.465 RESID 11 (N): CA 53.648 53.648 52.509 1.139 RESID 11 (N): CB 38.964 38.964 39.413 -0.449 RESID 11 (N): H 8.199 8.199 7.973 0.226 RESID 12 (N): N 118.415 118.415 117.392 1.023 RESID 12 (N): HA 4.585 4.585 4.684 -0.099 RESID 12 (N): C 175.165 175.165 174.856 0.309 RESID 12 (N): CA 53.604 53.604 54.875 -1.271 RESID 12 (N): CB 38.813 38.813 38.945 -0.132 RESID 12 (N): H 8.303 8.303 8.667 -0.364 RESID 13 (D): N 119.625 119.625 114.799 4.826 RESID 13 (D): HA 4.481 4.481 4.643 -0.162 RESID 13 (D): C 177.044 177.044 176.095 0.949 RESID 13 (D): CA 54.761 54.761 52.999 1.762 RESID 13 (D): CB 41.221 41.221 42.627 -1.406 RESID 13 (D): H 8.192 8.192 7.710 0.482 RESID 14 (G): N 108.182 108.182 106.802 1.380 RESID 14 (G): C 174.461 174.461 175.178 -0.717 RESID 14 (G): CA 45.614 45.614 45.702 -0.088 RESID 14 (G): H 8.268 8.268 8.600 -0.332 RESID 15 (A): N 122.474 122.474 124.209 -1.735 RESID 15 (A): HA 4.128 4.128 3.788 0.340 RESID 15 (A): C 177.988 177.988 176.683 1.305 RESID 15 (A): CA 52.704 52.704 51.200 1.504 RESID 15 (A): CB 19.039 19.039 16.764 2.275 RESID 15 (A): H 7.961 7.961 7.993 -0.032 RESID 16 (Y): N 118.223 118.223 114.964 3.259 RESID 16 (Y): HA 4.315 4.315 3.976 0.339 RESID 16 (Y): C 176.132 176.132 175.211 0.921 RESID 16 (Y): CA 58.709 58.709 60.520 -1.811 RESID 16 (Y): CB 38.657 38.657 36.164 2.493 RESID 16 (Y): H 7.961 7.961 8.041 -0.080 RESID 17 (Y): N 119.362 119.362 117.778 1.584 RESID 17 (Y): HA 4.322 4.322 4.635 -0.313 RESID 17 (Y): C 175.747 175.747 176.297 -0.550 RESID 17 (Y): CA 58.323 58.323 59.496 -1.173 RESID 17 (Y): CB 38.615 38.615 40.417 -1.802 RESID 17 (Y): H 7.750 7.750 7.868 -0.118 RESID 18 (L): N 121.587 121.587 116.728 4.859 RESID 18 (L): HA 4.121 4.121 4.494 -0.373 RESID 18 (L): C 177.395 177.395 177.331 0.064 RESID 18 (L): CA 55.495 55.495 54.125 1.370 RESID 18 (L): CB 42.395 42.395 42.219 0.175 RESID 18 (L): H 7.776 7.776 8.062 -0.286 RESID 19 (Q): N 119.410 119.410 116.985 2.425 RESID 19 (Q): HA 4.178 4.178 3.871 0.307 RESID 19 (Q): C 176.571 176.571 175.790 0.781 RESID 19 (Q): CA 56.686 56.686 57.271 -0.585 RESID 19 (Q): CB 29.259 29.259 27.294 1.965 RESID 19 (Q): H 8.078 8.078 8.466 -0.388 RESID 20 (T): N 112.828 112.828 110.821 2.007 RESID 20 (T): HA 4.152 4.152 4.190 -0.038 RESID 20 (T): C 174.703 174.703 174.727 -0.024 RESID 20 (T): CA 62.225 62.225 62.618 -0.393 RESID 20 (T): CB 69.588 69.588 70.618 -1.030 RESID 20 (T): H 7.897 7.897 7.722 0.175 RESID 21 (Q): N 120.484 120.484 118.834 1.650 RESID 21 (Q): HA 4.145 4.145 4.384 -0.239 RESID 21 (Q): C 175.747 175.747 175.533 0.214 RESID 21 (Q): CA 56.269 56.269 55.458 0.811 RESID 21 (Q): CB 28.945 28.945 29.234 -0.289 RESID 21 (Q): H 8.112 8.112 7.340 0.772 RESID 22 (F): N 119.271 119.271 117.896 1.375 RESID 22 (F): HA 4.661 4.661 4.120 0.541 RESID 22 (F): C 176.274 176.274 175.770 0.504 RESID 22 (F): CA 57.622 57.622 58.352 -0.730 RESID 22 (F): CB 39.955 39.955 36.281 3.674 RESID 22 (F): H 8.001 8.001 7.645 0.356 RESID 23 (T): N 114.028 114.028 114.311 -0.283 RESID 23 (T): HA 4.184 4.184 4.108 0.076 RESID 23 (T): C 174.659 174.659 175.165 -0.506 RESID 23 (T): CA 62.125 62.125 63.700 -1.575 RESID 23 (T): CB 69.587 69.587 68.942 0.645 RESID 23 (T): H 8.236 8.236 8.279 -0.043 RESID 24 (N): N 119.156 119.156 125.615 -6.459 RESID 24 (N): HA 4.595 4.595 4.874 -0.279 RESID 24 (N): C 175.769 175.769 174.799 0.970 RESID 24 (N): CA 53.826 53.826 53.337 0.489 RESID 24 (N): CB 38.564 38.564 39.470 -0.906 RESID 24 (N): H 8.284 8.284 8.450 -0.166 RESID 25 (A): N 122.503 122.503 123.976 -1.473 RESID 25 (A): HA 3.974 3.974 4.036 -0.062 RESID 25 (A): C 178.549 178.549 178.467 0.082 RESID 25 (A): CA 54.516 54.516 54.773 -0.257 RESID 25 (A): CB 18.887 18.887 18.651 0.236 RESID 25 (A): H 8.131 8.131 8.893 -0.762 RESID 26 (D): N 116.807 116.807 118.499 -1.692 RESID 26 (D): HA 4.348 4.348 4.358 -0.010 RESID 26 (D): C 178.736 178.736 178.118 0.618 RESID 26 (D): CA 56.785 56.785 57.781 -0.996 RESID 26 (D): CB 40.350 40.350 40.423 -0.073 RESID 26 (D): H 8.246 8.246 8.798 -0.552 RESID 27 (K): N 119.106 119.106 120.429 -1.323 RESID 27 (K): HA 4.065 4.065 3.845 0.220 RESID 27 (K): C 179.450 179.450 178.247 1.203 RESID 27 (K): CA 58.443 58.443 58.768 -0.325 RESID 27 (K): CB 32.115 32.115 31.902 0.213 RESID 27 (K): H 7.906 7.906 7.420 0.486 RESID 28 (V): N 120.261 120.261 119.812 0.449 RESID 28 (V): HA 2.804 2.804 3.617 -0.813 RESID 28 (V): C 177.285 177.285 177.567 -0.282 RESID 28 (V): CA 65.637 65.637 66.229 -0.592 RESID 28 (V): CB 31.040 31.040 31.496 -0.456 RESID 28 (V): H 7.838 7.838 7.543 0.295 RESID 29 (N): N 117.992 117.992 116.986 1.006 RESID 29 (N): HA 4.314 4.314 4.290 0.024 RESID 29 (N): C 178.845 178.845 177.176 1.669 RESID 29 (N): CA 56.448 56.448 56.433 0.015 RESID 29 (N): CB 37.787 37.787 38.459 -0.672 RESID 29 (N): H 8.139 8.139 8.007 0.132 RESID 30 (E): N 121.014 121.014 120.618 0.396 RESID 30 (E): HA 4.055 4.055 3.821 0.234 RESID 30 (E): C 178.175 178.175 178.546 -0.371 RESID 30 (E): CA 59.604 59.604 59.658 -0.054 RESID 30 (E): CB 29.761 29.761 28.952 0.809 RESID 30 (E): H 7.910 7.910 7.469 0.441 RESID 31 (Y): N 121.437 121.437 118.308 3.129 RESID 31 (Y): HA 4.245 4.245 4.042 0.203 RESID 31 (Y): C 178.867 178.867 178.334 0.533 RESID 31 (Y): CA 61.653 61.653 60.041 1.612 RESID 31 (Y): CB 38.812 38.812 37.228 1.583 RESID 31 (Y): H 7.610 7.610 6.482 1.128 RESID 32 (L): N 118.315 118.315 119.894 -1.579 RESID 32 (L): HA 3.659 3.659 4.099 -0.440 RESID 32 (L): C 180.153 180.153 179.908 0.245 RESID 32 (L): CA 57.725 57.725 57.903 -0.178 RESID 32 (L): CB 41.548 41.548 41.318 0.230 RESID 32 (L): H 8.579 8.579 8.125 0.454 RESID 33 (A): N 121.314 121.314 121.049 0.265 RESID 33 (A): HA 4.114 4.114 3.993 0.121 RESID 33 (A): C 181.548 181.548 179.834 1.714 RESID 33 (A): CA 55.039 55.039 54.852 0.187 RESID 33 (A): CB 17.734 17.734 18.116 -0.382 RESID 33 (A): H 7.953 7.953 8.291 -0.338 RESID 34 (Q): N 117.231 117.231 119.055 -1.824 RESID 34 (Q): HA 3.901 3.901 4.035 -0.134 RESID 34 (Q): C 177.615 177.615 177.974 -0.359 RESID 34 (Q): CA 57.749 57.749 58.720 -0.971 RESID 34 (Q): CB 28.378 28.378 29.109 -0.731 RESID 34 (Q): H 8.070 8.070 7.909 0.161 RESID 35 (H): N 111.918 111.918 111.457 0.461 RESID 35 (H): HA 4.732 4.732 4.921 -0.189 RESID 35 (H): C 173.934 173.934 175.001 -1.067 RESID 35 (H): CA 55.347 55.347 52.025 3.322 RESID 35 (H): CB 28.086 28.086 28.641 -0.555 RESID 35 (H): H 7.256 7.256 8.073 -0.817 RESID 36 (D): N 121.473 121.473 121.866 -0.393 RESID 36 (D): HA 4.121 4.121 4.511 -0.390 RESID 36 (D): C 177.164 177.164 178.123 -0.959 RESID 36 (D): CA 59.222 59.222 58.112 1.110 RESID 36 (D): CB 43.886 43.886 40.969 2.917 RESID 36 (D): H 7.094 7.094 7.616 -0.522 RESID 37 (G): N 103.875 103.875 106.421 -2.546 RESID 37 (G): C 177.395 177.395 175.682 1.713 RESID 37 (G): CA 47.485 47.485 46.478 1.007 RESID 37 (G): H 8.736 8.736 8.654 0.082 RESID 38 (E): N 122.558 122.558 122.979 -0.421 RESID 38 (E): HA 4.074 4.074 4.075 -0.001 RESID 38 (E): C 179.417 179.417 178.617 0.800 RESID 38 (E): CA 59.354 59.354 58.694 0.660 RESID 38 (E): CB 29.799 29.799 29.224 0.576 RESID 38 (E): H 7.783 7.783 7.854 -0.071 RESID 39 (I): N 121.413 121.413 121.600 -0.187 RESID 39 (I): HA 3.246 3.246 3.358 -0.112 RESID 39 (I): C 178.417 178.417 177.942 0.475 RESID 39 (I): CA 65.046 65.046 65.160 -0.114 RESID 39 (I): CB 37.715 37.715 37.223 0.492 RESID 39 (I): H 8.047 8.047 8.164 -0.117 RESID 40 (R): N 117.064 117.064 119.969 -2.905 RESID 40 (R): HA 3.969 3.969 4.109 -0.140 RESID 40 (R): C 179.021 179.021 178.562 0.459 RESID 40 (R): CA 60.849 60.849 60.015 0.834 RESID 40 (R): CB 29.979 29.979 30.371 -0.392 RESID 40 (R): H 8.510 8.510 8.191 0.319 RESID 41 (A): N 120.884 120.884 121.357 -0.473 RESID 41 (A): HA 4.117 4.117 4.095 0.022 RESID 41 (A): C 180.823 180.823 179.641 1.182 RESID 41 (A): CA 55.068 55.068 55.203 -0.135 RESID 41 (A): CB 18.045 18.045 17.998 0.047 RESID 41 (A): H 7.915 7.915 8.222 -0.307 RESID 42 (E): N 118.623 118.623 119.324 -0.701 RESID 42 (E): HA 4.024 4.024 3.950 0.074 RESID 42 (E): C 180.285 180.285 178.208 2.077 RESID 42 (E): CA 59.843 59.843 58.815 1.028 RESID 42 (E): CB 29.767 29.767 29.282 0.485 RESID 42 (E): H 7.933 7.933 8.161 -0.228 RESID 43 (A): N 122.509 122.509 120.443 2.066 RESID 43 (A): HA 3.763 3.763 3.957 -0.194 RESID 43 (A): C 178.357 178.357 179.761 -1.404 RESID 43 (A): CA 55.406 55.406 54.762 0.644 RESID 43 (A): CB 17.269 17.269 18.710 -1.441 RESID 43 (A): H 8.434 8.434 7.761 0.673 RESID 44 (A): N 114.523 114.523 119.860 -5.337 RESID 44 (A): HA 4.188 4.188 4.150 0.038 RESID 44 (A): C 177.416 177.416 178.045 -0.629 RESID 44 (A): CA 53.799 53.799 54.106 -0.307 RESID 44 (A): CB 18.670 18.670 18.889 -0.219 RESID 44 (A): H 7.932 7.932 8.245 -0.313 RESID 45 (A): N 115.713 115.713 118.255 -2.542 RESID 45 (A): HA 4.235 4.235 4.421 -0.186 RESID 45 (A): C 177.641 177.641 177.378 0.263 RESID 45 (A): CA 51.118 51.118 51.981 -0.863 RESID 45 (A): CB 19.204 19.204 19.205 -0.001 RESID 45 (A): H 7.090 7.090 7.673 -0.583 RESID 46 (D): N 123.519 123.519 120.327 3.192 RESID 46 (D): HA 4.644 4.644 4.954 -0.310 RESID 46 (D): C 175.984 175.984 175.654 0.330 RESID 46 (D): CA 52.811 52.811 52.086 0.725 RESID 46 (D): CB 43.436 43.436 42.013 1.423 RESID 46 (D): H 7.418 7.418 7.339 0.079 RESID 47 (P): HA 4.119 4.119 4.245 -0.126 RESID 47 (P): C 179.417 179.417 177.910 1.507 RESID 47 (P): CA 65.717 65.717 65.202 0.515 RESID 47 (P): CB 32.289 32.289 31.925 0.364 RESID 48 (A): N 119.935 119.935 121.280 -1.345 RESID 48 (A): HA 4.208 4.208 4.164 0.044 RESID 48 (A): C 181.410 181.410 179.738 1.672 RESID 48 (A): CA 55.188 55.188 54.867 0.321 RESID 48 (A): CB 18.165 18.165 18.242 -0.077 RESID 48 (A): H 8.562 8.562 8.245 0.317 RESID 49 (V): N 121.702 121.702 120.081 1.621 RESID 49 (V): HA 3.459 3.459 3.668 -0.209 RESID 49 (V): C 177.604 177.604 178.091 -0.487 RESID 49 (V): CA 66.655 66.655 66.591 0.064 RESID 49 (V): CB 31.400 31.400 31.671 -0.271 RESID 49 (V): H 7.719 7.719 7.571 0.148 RESID 50 (V): N 120.070 120.070 120.371 -0.301 RESID 50 (V): HA 3.598 3.598 3.635 -0.037 RESID 50 (V): C 180.131 180.131 178.232 1.899 RESID 50 (V): CA 66.686 66.686 67.041 -0.355 RESID 50 (V): CB 32.437 32.437 30.741 1.696 RESID 50 (V): H 8.386 8.386 8.118 0.268 RESID 51 (A): N 120.237 120.237 120.930 -0.693 RESID 51 (A): HA 4.183 4.183 4.110 0.073 RESID 51 (A): C 180.713 180.713 179.405 1.308 RESID 51 (A): CA 55.171 55.171 55.088 0.083 RESID 51 (A): CB 18.139 18.139 18.353 -0.214 RESID 51 (A): H 7.875 7.875 8.358 -0.483 RESID 52 (A): N 121.575 121.575 121.774 -0.199 RESID 52 (A): HA 4.192 4.192 4.050 0.142 RESID 52 (A): C 181.021 181.021 179.671 1.350 RESID 52 (A): CA 54.992 54.992 55.337 -0.345 RESID 52 (A): CB 18.272 18.272 18.381 -0.109 RESID 52 (A): H 7.869 7.869 8.248 -0.379 RESID 53 (K): N 122.648 122.648 119.807 2.841 RESID 53 (K): HA 3.598 3.598 4.018 -0.420 RESID 53 (K): C 177.472 177.472 178.522 -1.050 RESID 53 (K): CA 57.958 57.958 58.392 -0.434 RESID 53 (K): CB 32.140 32.140 32.143 -0.003 RESID 53 (K): H 9.412 9.412 8.649 0.763 RESID 54 (A): N 120.764 120.764 120.497 0.267 RESID 54 (A): HA 4.112 4.112 4.227 -0.115 RESID 54 (A): C 181.109 181.109 179.321 1.788 RESID 54 (A): CA 55.138 55.138 54.454 0.684 RESID 54 (A): CB 17.587 17.587 18.051 -0.464 RESID 54 (A): H 7.955 7.955 7.986 -0.031 RESID 55 (A): N 118.857 118.857 121.557 -2.700 RESID 55 (A): HA 4.028 4.028 4.269 -0.241 RESID 55 (A): C 179.977 179.977 179.657 0.320 RESID 55 (A): CA 54.770 54.770 53.647 1.123 RESID 55 (A): CB 17.872 17.872 19.104 -1.232 RESID 55 (A): H 7.454 7.454 7.846 -0.392 RESID 56 (L): N 119.374 119.374 121.138 -1.764 RESID 56 (L): HA 3.925 3.925 4.027 -0.102 RESID 56 (L): C 178.560 178.560 178.980 -0.420 RESID 56 (L): CA 57.096 57.096 58.122 -1.026 RESID 56 (L): CB 42.435 42.435 41.829 0.606 RESID 56 (L): H 7.444 7.444 8.554 -1.110 RESID 57 (D): N 117.939 117.939 119.218 -1.279 RESID 57 (D): HA 4.269 4.269 4.425 -0.156 RESID 57 (D): C 177.197 177.197 176.894 0.303 RESID 57 (D): CA 56.512 56.512 56.575 -0.063 RESID 57 (D): CB 40.248 40.248 41.055 -0.807 RESID 57 (D): H 8.571 8.571 8.193 0.378 RESID 58 (A): N 118.195 118.195 119.033 -0.838 RESID 58 (A): HA 4.289 4.289 4.552 -0.263 RESID 58 (A): C 177.791 177.791 177.654 0.137 RESID 58 (A): CA 52.388 52.388 52.625 -0.237 RESID 58 (A): CB 19.512 19.512 20.723 -1.211 RESID 58 (A): H 7.130 7.130 7.662 -0.532 RESID 59 (V): N 116.828 116.828 116.897 -0.069 RESID 59 (V): HA 4.257 4.257 4.194 0.063 RESID 59 (V): C 175.121 175.121 175.273 -0.152 RESID 59 (V): CA 61.509 61.509 61.480 0.029 RESID 59 (V): CB 33.248 33.248 32.979 0.269 RESID 59 (V): H 7.439 7.439 7.505 -0.066 RESID 60 (E): N 123.427 123.427 121.675 1.752 RESID 60 (E): HA 4.213 4.213 3.890 0.323 RESID 60 (E): C 178.076 178.076 177.426 0.650 RESID 60 (E): CA 56.537 56.537 57.659 -1.122 RESID 60 (E): CB 30.744 30.744 30.460 0.284 RESID 60 (E): H 8.357 8.357 7.657 0.700 RESID 61 (G): N 110.054 110.054 105.588 4.466 RESID 61 (G): C 175.055 175.055 174.281 0.774 RESID 61 (G): CA 46.225 46.225 45.334 0.891 RESID 61 (G): H 8.602 8.602 8.097 0.505 RESID 62 (G): N 108.000 108.000 106.467 1.533 RESID 62 (G): C 174.824 174.824 175.222 -0.398 RESID 62 (G): CA 45.087 45.087 44.793 0.294 RESID 62 (G): H 7.848 7.848 7.774 0.074 RESID 63 (S): N 114.523 114.523 115.019 -0.496 RESID 63 (S): HA 4.418 4.418 4.255 0.163 RESID 63 (S): C 176.780 176.780 176.226 0.554 RESID 63 (S): CA 58.663 58.663 57.163 1.500 RESID 63 (S): CB 64.310 64.310 64.142 0.168 RESID 63 (S): H 7.806 7.806 7.484 0.322 RESID 64 (H): HA 4.446 4.446 4.487 -0.041 RESID 64 (H): C 175.604 175.604 176.738 -1.134 RESID 64 (H): CA 58.333 58.333 58.031 0.302 RESID 64 (H): CB 28.833 28.833 29.354 -0.521 RESID 65 (N): N 114.784 114.784 117.107 -2.323 RESID 65 (N): HA 4.789 4.789 4.812 -0.023 RESID 65 (N): C 175.329 175.329 176.075 -0.746 RESID 65 (N): CA 53.019 53.019 53.451 -0.432 RESID 65 (N): CB 38.141 38.141 39.331 -1.190 RESID 65 (N): H 8.389 8.389 8.223 0.166 RESID 66 (Y): N 120.287 120.287 123.258 -2.971 RESID 66 (Y): HA 3.748 3.748 4.405 -0.657 RESID 66 (Y): C 176.527 176.527 177.633 -1.106 RESID 66 (Y): CA 62.672 62.672 60.833 1.839 RESID 66 (Y): CB 38.904 38.904 38.146 0.758 RESID 66 (Y): H 7.662 7.662 8.384 -0.722 RESID 67 (G): N 103.685 103.685 105.402 -1.717 RESID 67 (G): C 177.252 177.252 176.088 1.164 RESID 67 (G): CA 47.363 47.363 47.221 0.142 RESID 67 (G): H 8.668 8.668 8.905 -0.237 RESID 68 (E): N 121.489 121.489 122.113 -0.624 RESID 68 (E): HA 4.047 4.047 4.063 -0.016 RESID 68 (E): C 179.516 179.516 179.014 0.502 RESID 68 (E): CA 59.342 59.342 59.517 -0.175 RESID 68 (E): CB 29.630 29.630 29.252 0.378 RESID 68 (E): H 7.883 7.883 7.481 0.402 RESID 69 (V): N 119.841 119.841 119.706 0.135 RESID 69 (V): HA 3.759 3.759 3.781 -0.022 RESID 69 (V): C 179.768 179.768 178.190 1.578 RESID 69 (V): CA 65.695 65.695 65.792 -0.097 RESID 69 (V): CB 31.470 31.470 30.704 0.766 RESID 69 (V): H 7.784 7.784 8.415 -0.631 RESID 70 (K): N 123.640 123.640 121.361 2.279 RESID 70 (K): HA 3.869 3.869 3.983 -0.114 RESID 70 (K): C 178.263 178.263 178.428 -0.165 RESID 70 (K): CA 60.013 60.013 59.142 0.871 RESID 70 (K): CB 32.220 32.220 31.557 0.663 RESID 70 (K): H 8.674 8.674 8.579 0.095 RESID 71 (A): N 120.115 120.115 121.254 -1.139 RESID 71 (A): HA 4.108 4.108 4.137 -0.029 RESID 71 (A): C 181.044 181.044 179.408 1.636 RESID 71 (A): CA 55.051 55.051 54.953 0.098 RESID 71 (A): CB 17.915 17.915 18.172 -0.257 RESID 71 (A): H 7.993 7.993 8.123 -0.130 RESID 72 (A): N 120.161 120.161 122.628 -2.467 RESID 72 (A): HA 4.127 4.127 3.943 0.184 RESID 72 (A): C 181.120 181.120 179.003 2.117 RESID 72 (A): CA 54.873 54.873 55.294 -0.421 RESID 72 (A): CB 17.974 17.974 18.420 -0.446 RESID 72 (A): H 7.849 7.849 8.173 -0.324 RESID 73 (Y): N 120.300 120.300 120.206 0.094 RESID 73 (Y): HA 4.152 4.152 4.121 0.031 RESID 73 (Y): C 176.011 176.011 178.008 -1.997 RESID 73 (Y): CA 61.419 61.419 62.012 -0.593 RESID 73 (Y): CB 37.911 37.911 38.521 -0.610 RESID 73 (Y): H 7.766 7.766 8.701 -0.935 RESID 74 (E): N 118.837 118.837 118.893 -0.056 RESID 74 (E): HA 3.505 3.505 3.825 -0.320 RESID 74 (E): C 179.329 179.329 178.856 0.473 RESID 74 (E): CA 59.521 59.521 59.685 -0.164 RESID 74 (E): CB 28.934 28.934 29.570 -0.636 RESID 74 (E): H 8.403 8.403 8.451 -0.048 RESID 75 (A): N 119.568 119.568 122.188 -2.620 RESID 75 (A): HA 4.102 4.102 3.964 0.138 RESID 75 (A): C 180.230 180.230 179.744 0.486 RESID 75 (A): CA 55.079 55.079 55.272 -0.193 RESID 75 (A): CB 17.973 17.973 18.330 -0.357 RESID 75 (A): H 8.164 8.164 8.379 -0.215 RESID 76 (A): N 120.251 120.251 121.345 -1.094 RESID 76 (A): HA 4.019 4.019 4.058 -0.039 RESID 76 (A): C 180.922 180.922 179.196 1.726 RESID 76 (A): CA 55.079 55.079 54.797 0.282 RESID 76 (A): CB 17.210 17.210 18.292 -1.082 RESID 76 (A): H 7.789 7.789 8.213 -0.424 RESID 77 (F): N 119.554 119.554 119.593 -0.039 RESID 77 (F): HA 3.708 3.708 3.935 -0.227 RESID 77 (F): C 176.659 176.659 176.994 -0.335 RESID 77 (F): CA 62.432 62.432 61.907 0.525 RESID 77 (F): CB 38.440 38.440 39.089 -0.649 RESID 77 (F): H 8.973 8.973 8.421 0.552 RESID 78 (N): N 117.251 117.251 117.313 -0.062 RESID 78 (N): HA 4.269 4.269 4.316 -0.047 RESID 78 (N): C 177.890 177.890 177.807 0.083 RESID 78 (N): CA 56.710 56.710 56.474 0.236 RESID 78 (N): CB 38.200 38.200 37.880 0.320 RESID 78 (N): H 8.570 8.570 8.427 0.143 RESID 79 (N): N 116.886 116.886 119.726 -2.840 RESID 79 (N): HA 4.403 4.403 4.454 -0.051 RESID 79 (N): C 177.944 177.944 177.284 0.660 RESID 79 (N): CA 56.388 56.388 56.400 -0.012 RESID 79 (N): CB 38.474 38.474 38.590 -0.116 RESID 79 (N): H 8.024 8.024 8.194 -0.170 RESID 80 (A): N 122.968 122.968 122.737 0.231 RESID 80 (A): HA 4.150 4.150 3.916 0.234 RESID 80 (A): C 179.021 179.021 178.923 0.098 RESID 80 (A): CA 55.167 55.167 55.166 0.001 RESID 80 (A): CB 19.622 19.622 18.353 1.269 RESID 80 (A): H 7.822 7.822 8.214 -0.392 RESID 81 (F): N 118.985 118.985 119.226 -0.241 RESID 81 (F): HA 3.524 3.524 3.935 -0.411 RESID 81 (F): C 176.967 176.967 177.377 -0.410 RESID 81 (F): CA 61.517 61.517 61.807 -0.290 RESID 81 (F): CB 39.290 39.290 39.029 0.261 RESID 81 (F): H 9.153 9.153 8.151 1.002 RESID 82 (N): N 115.838 115.838 117.972 -2.134 RESID 82 (N): HA 4.117 4.117 4.380 -0.263 RESID 82 (N): C 177.549 177.549 177.377 0.172 RESID 82 (N): CA 56.567 56.567 56.483 0.084 RESID 82 (N): CB 38.339 38.339 38.415 -0.076 RESID 82 (N): H 8.107 8.107 8.539 -0.432 RESID 83 (A): N 121.943 121.943 123.367 -1.424 RESID 83 (A): HA 4.124 4.124 3.972 0.152 RESID 83 (A): C 181.340 181.340 179.245 2.095 RESID 83 (A): CA 55.554 55.554 55.190 0.364 RESID 83 (A): CB 18.162 18.162 18.323 -0.161 RESID 83 (A): H 7.657 7.657 7.924 -0.267 RESID 84 (V): N 120.288 120.288 120.006 0.282 RESID 84 (V): HA 3.581 3.581 3.594 -0.013 RESID 84 (V): C 178.747 178.747 177.161 1.586 RESID 84 (V): CA 66.871 66.871 65.672 1.199 RESID 84 (V): CB 31.289 31.289 31.218 0.071 RESID 84 (V): H 8.543 8.543 8.202 0.341 RESID 85 (R): N 120.392 120.392 120.171 0.221 RESID 85 (R): HA 3.524 3.524 3.811 -0.287 RESID 85 (R): C 178.340 178.340 178.070 0.270 RESID 85 (R): CA 60.834 60.834 59.577 1.257 RESID 85 (R): CB 29.877 29.877 29.464 0.413 RESID 85 (R): H 8.720 8.720 8.030 0.690 RESID 86 (N): N 115.109 115.109 118.146 -3.037 RESID 86 (N): HA 4.349 4.349 4.469 -0.120 RESID 86 (N): C 177.923 177.923 177.402 0.521 RESID 86 (N): CA 56.539 56.539 56.724 -0.185 RESID 86 (N): CB 38.013 38.013 38.753 -0.740 RESID 86 (N): H 7.892 7.892 8.539 -0.647 RESID 87 (K): N 120.739 120.739 119.812 0.927 RESID 87 (K): HA 4.061 4.061 3.981 0.080 RESID 87 (K): C 179.724 179.724 178.800 0.924 RESID 87 (K): CA 59.869 59.869 59.512 0.357 RESID 87 (K): CB 31.714 31.714 31.999 -0.285 RESID 87 (K): H 7.687 7.687 8.312 -0.625 RESID 88 (Y): N 120.461 120.461 121.570 -1.109 RESID 88 (Y): HA 3.998 3.998 4.116 -0.118 RESID 88 (Y): C 178.911 178.911 177.741 1.170 RESID 88 (Y): CA 62.794 62.794 61.748 1.046 RESID 88 (Y): CB 38.270 38.270 38.784 -0.514 RESID 88 (Y): H 8.418 8.418 8.087 0.331 RESID 89 (V): N 120.906 120.906 117.227 3.679 RESID 89 (V): HA 3.460 3.460 3.755 -0.295 RESID 89 (V): C 178.153 178.153 178.151 0.002 RESID 89 (V): CA 67.787 67.787 66.252 1.534 RESID 89 (V): CB 31.781 31.781 31.259 0.522 RESID 89 (V): H 8.651 8.651 8.729 -0.078 RESID 90 (Q): N 117.370 117.370 119.616 -2.246 RESID 90 (Q): HA 3.946 3.946 4.022 -0.076 RESID 90 (Q): C 179.230 179.230 178.609 0.621 RESID 90 (Q): CA 59.095 59.095 58.816 0.279 RESID 90 (Q): CB 28.013 28.013 28.069 -0.056 RESID 90 (Q): H 7.920 7.920 8.467 -0.547 RESID 91 (R): N 119.216 119.216 119.974 -0.758 RESID 91 (R): HA 3.935 3.935 3.966 -0.031 RESID 91 (R): C 178.845 178.845 178.219 0.626 RESID 91 (R): CA 59.041 59.041 59.577 -0.536 RESID 91 (R): CB 30.174 30.174 29.678 0.496 RESID 91 (R): H 7.842 7.842 8.060 -0.218 RESID 92 (F): N 120.877 120.877 121.581 -0.704 RESID 92 (F): HA 3.672 3.672 4.050 -0.378 RESID 92 (F): C 177.890 177.890 177.233 0.657 RESID 92 (F): CA 61.095 61.095 61.209 -0.114 RESID 92 (F): CB 38.939 38.939 39.002 -0.062 RESID 92 (F): H 8.154 8.154 8.542 -0.388 RESID 93 (Q): N 116.618 116.618 118.222 -1.604 RESID 93 (Q): HA 3.816 3.816 3.789 0.027 RESID 93 (Q): C 177.769 177.769 178.090 -0.321 RESID 93 (Q): CA 57.915 57.915 58.597 -0.682 RESID 93 (Q): CB 28.344 28.344 28.249 0.095 RESID 93 (Q): H 8.371 8.371 8.649 -0.278 RESID 94 (A): N 119.167 119.167 122.191 -3.024 RESID 94 (A): HA 4.081 4.081 3.895 0.186 RESID 94 (A): C 179.065 179.065 179.511 -0.446 RESID 94 (A): CA 53.947 53.947 54.904 -0.957 RESID 94 (A): CB 18.723 18.723 18.235 0.488 RESID 94 (A): H 7.665 7.665 8.402 -0.737 RESID 95 (T): N 109.028 109.028 111.153 -2.125 RESID 95 (T): HA 4.022 4.022 3.966 0.056 RESID 95 (T): C 175.022 175.022 175.065 -0.043 RESID 95 (T): CA 63.130 63.130 63.691 -0.561 RESID 95 (T): CB 69.716 69.716 68.793 0.923 RESID 95 (T): H 7.414 7.414 7.738 -0.324 RESID 96 (Y): N 120.700 120.700 117.218 3.482 RESID 96 (Y): HA 4.173 4.173 4.461 -0.288 RESID 96 (Y): C 175.758 175.758 175.702 0.056 RESID 96 (Y): CA 58.662 58.662 58.435 0.227 RESID 96 (Y): CB 38.425 38.425 39.355 -0.930 RESID 96 (Y): H 7.593 7.593 7.398 0.195 RESID 97 (N): N 118.895 118.895 118.905 -0.010 RESID 97 (N): HA 4.495 4.495 4.437 0.058 RESID 97 (N): C 174.879 174.879 174.991 -0.112 RESID 97 (N): CA 53.038 53.038 54.185 -1.147 RESID 97 (N): CB 38.883 38.883 38.315 0.568 RESID 97 (N): H 7.880 7.880 7.873 0.007 RESID 98 (N): N 118.142 118.142 114.794 3.348 RESID 98 (N): HA 4.517 4.517 4.271 0.246 RESID 98 (N): C 175.242 175.242 173.777 1.465 RESID 98 (N): CA 53.241 53.241 54.132 -0.891 RESID 98 (N): CB 38.891 38.891 36.590 2.300 RESID 98 (N): H 8.049 8.049 8.493 -0.444 RESID 99 (A): N 123.158 123.158 117.590 5.568 RESID 99 (A): HA 4.221 4.221 4.564 -0.343 RESID 99 (A): C 178.318 178.318 176.612 1.706 RESID 99 (A): CA 53.033 53.033 51.214 1.819 RESID 99 (A): CB 19.190 19.190 20.283 -1.093 RESID 99 (A): H 8.074 8.074 8.293 -0.219 RESID 100 (T): N 111.603 111.603 112.664 -1.061 RESID 100 (T): HA 4.185 4.185 3.803 0.382 RESID 100 (T): C 175.165 175.165 174.614 0.551 RESID 100 (T): CA 62.241 62.241 63.360 -1.119 RESID 100 (T): CB 69.704 69.704 67.692 2.012 RESID 100 (T): H 7.962 7.962 8.127 -0.165 RESID 101 (E): N 121.750 121.750 118.522 3.228 RESID 101 (E): HA 4.189 4.189 3.913 0.276 RESID 101 (E): C 176.802 176.802 177.766 -0.964 RESID 101 (E): CA 56.896 56.896 58.461 -1.565 RESID 101 (E): CB 30.091 30.091 29.097 0.994 RESID 101 (E): H 8.222 8.222 8.383 -0.161 RESID 102 (Q): N 119.603 119.603 119.547 0.056 RESID 102 (Q): HA 4.151 4.151 4.205 -0.054 RESID 102 (Q): C 176.318 176.318 175.518 0.800 RESID 102 (Q): CA 56.038 56.038 55.299 0.739 RESID 102 (Q): CB 29.479 29.479 27.406 2.073 RESID 102 (Q): H 8.223 8.223 8.112 0.111 RESID 103 (E): N 120.937 120.937 122.589 -1.652 RESID 103 (E): HA 4.139 4.139 4.129 0.010 RESID 103 (E): C 177.252 177.252 177.488 -0.236 RESID 103 (E): CA 57.052 57.052 56.641 0.411 RESID 103 (E): CB 30.312 30.312 30.394 -0.082 RESID 103 (E): H 8.300 8.300 7.781 0.519 RESID 104 (G): N 108.984 108.984 107.836 1.148 RESID 104 (G): C 174.319 174.319 173.677 0.642 RESID 104 (G): CA 45.491 45.491 45.527 -0.036 RESID 104 (G): H 8.362 8.362 8.500 -0.138 RESID 105 (K): N 119.978 119.978 119.263 0.715 RESID 105 (K): HA 4.265 4.265 3.864 0.401 RESID 105 (K): C 176.714 176.714 176.084 0.630 RESID 105 (K): CA 56.271 56.271 57.120 -0.849 RESID 105 (K): CB 33.275 33.275 32.083 1.192 RESID 105 (K): H 7.994 7.994 7.590 0.404 RESID 106 (T): N 114.432 114.432 109.797 4.635 RESID 106 (T): HA 4.205 4.205 4.403 -0.198 RESID 106 (T): C 174.055 174.055 173.344 0.711 RESID 106 (T): CA 61.841 61.841 61.564 0.277 RESID 106 (T): CB 69.768 69.768 69.941 -0.173 RESID 106 (T): H 8.030 8.030 7.750 0.280 RESID 107 (Y): N 122.272 122.272 118.000 4.272 RESID 107 (Y): HA 4.506 4.506 4.990 -0.484 RESID 107 (Y): C 175.340 175.340 174.281 1.059 RESID 107 (Y): CA 57.651 57.651 55.814 1.837 RESID 107 (Y): CB 39.115 39.115 38.495 0.620 RESID 107 (Y): H 8.157 8.157 7.585 0.572 RESID 108 (I): N 123.219 123.219 122.365 0.854 RESID 108 (I): HA 3.988 3.988 4.607 -0.619 RESID 108 (I): C 175.857 175.857 174.595 1.262 RESID 108 (I): CA 60.583 60.583 59.943 0.640 RESID 108 (I): CB 39.016 39.016 41.254 -2.238 RESID 108 (I): H 8.039 8.039 7.539 0.500 RESID 109 (Q): N 124.364 124.364 121.753 2.611 RESID 109 (Q): HA 4.105 4.105 4.698 -0.593 RESID 109 (Q): C 176.494 176.494 174.814 1.680 RESID 109 (Q): CA 56.295 56.295 54.605 1.690 RESID 109 (Q): CB 29.114 29.114 30.700 -1.586 RESID 109 (Q): H 8.351 8.351 8.316 0.035 RESID 110 (G): N 110.412 110.412 110.960 -0.548 RESID 110 (G): C 173.945 173.945 173.284 0.661 RESID 110 (G): CA 45.280 45.280 44.163 1.117 RESID 110 (G): H 8.393 8.393 8.589 -0.196 RESID 111 (E): N 119.844 119.844 120.878 -1.034 RESID 111 (E): HA 4.364 4.364 4.746 -0.382 RESID 111 (E): C 176.835 176.835 175.198 1.637 RESID 111 (E): CA 56.102 56.102 55.435 0.667 RESID 111 (E): CB 31.042 31.042 32.308 -1.266 RESID 111 (E): H 8.048 8.048 8.394 -0.346 RESID 112 (T): N 115.918 115.918 113.872 2.046 RESID 112 (T): HA 4.542 4.542 4.882 -0.340 RESID 112 (T): C 173.604 173.604 173.020 0.584 RESID 112 (T): CA 59.839 59.839 58.447 1.392 RESID 112 (T): CB 68.958 68.958 69.851 -0.893 RESID 112 (T): H 8.316 8.316 8.095 0.221 RESID 113 (P): HA 4.245 4.245 4.457 -0.212 RESID 113 (P): C 178.355 178.355 178.658 -0.303 RESID 113 (P): CA 64.445 64.445 65.231 -0.786 RESID 113 (P): CB 31.900 31.900 32.028 -0.128 RESID 114 (E): N 117.729 117.729 117.547 0.182 RESID 114 (E): HA 4.044 4.044 4.219 -0.175 RESID 114 (E): C 178.505 178.505 179.073 -0.568 RESID 114 (E): CA 58.862 58.862 59.183 -0.321 RESID 114 (E): CB 29.464 29.464 28.703 0.761 RESID 114 (E): H 8.486 8.486 9.010 -0.524 RESID 115 (Q): N 120.000 120.000 119.988 0.012 RESID 115 (Q): HA 4.073 4.073 4.106 -0.033 RESID 115 (Q): C 177.747 177.747 178.148 -0.401 RESID 115 (Q): CA 57.373 57.373 58.941 -1.568 RESID 115 (Q): CB 28.959 28.959 28.577 0.382 RESID 115 (Q): H 7.950 7.950 7.449 0.501 RESID 116 (A): N 123.137 123.137 121.797 1.340 RESID 116 (A): HA 4.054 4.054 3.997 0.057 RESID 116 (A): C 179.219 179.219 179.706 -0.487 RESID 116 (A): CA 54.150 54.150 55.185 -1.035 RESID 116 (A): CB 18.688 18.688 18.267 0.421 RESID 116 (A): H 8.308 8.308 7.740 0.568 RESID 117 (N): N 115.870 115.870 116.721 -0.851 RESID 117 (N): HA 4.493 4.493 4.523 -0.030 RESID 117 (N): C 176.252 176.252 176.692 -0.440 RESID 117 (N): CA 54.662 54.662 55.429 -0.767 RESID 117 (N): CB 38.772 38.772 38.380 0.392 RESID 117 (N): H 8.216 8.216 8.354 -0.138 RESID 118 (A): N 121.741 121.741 121.839 -0.098 RESID 118 (A): HA 4.086 4.086 4.420 -0.334 RESID 118 (A): C 179.153 179.153 179.937 -0.784 RESID 118 (A): CA 54.154 54.154 54.180 -0.026 RESID 118 (A): CB 18.741 18.741 19.161 -0.420 RESID 118 (A): H 7.852 7.852 7.827 0.025 RESID 119 (R): N 117.528 117.528 119.161 -1.633 RESID 119 (R): HA 4.014 4.014 4.047 -0.033 RESID 119 (R): C 177.593 177.593 179.084 -1.491 RESID 119 (R): CA 58.086 58.086 58.557 -0.471 RESID 119 (R): CB 30.387 30.387 29.752 0.635 RESID 119 (R): H 7.897 7.897 8.370 -0.473 RESID 120 (Y): N 119.079 119.079 121.519 -2.440 RESID 120 (Y): HA 4.347 4.347 4.210 0.137 RESID 120 (Y): C 176.549 176.549 175.900 0.649 RESID 120 (Y): CA 59.157 59.157 61.212 -2.055 RESID 120 (Y): CB 38.425 38.425 38.746 -0.321 RESID 120 (Y): H 7.861 7.861 7.888 -0.027 RESID 121 (L): N 120.192 120.192 111.517 8.675 RESID 121 (L): HA 4.036 4.036 4.733 -0.697 RESID 121 (L): C 178.076 178.076 175.975 2.101 RESID 121 (L): CA 55.859 55.859 53.461 2.398 RESID 121 (L): CB 42.330 42.330 42.062 0.268 RESID 121 (L): H 7.906 7.906 7.719 0.187 RESID 122 (K): N 119.592 119.592 123.332 -3.740 RESID 122 (K): HA 4.107 4.107 4.247 -0.140 RESID 122 (K): C 177.076 177.076 175.754 1.322 RESID 122 (K): CA 57.162 57.162 56.601 0.561 RESID 122 (K): CB 32.829 32.829 31.573 1.256 RESID 122 (K): H 7.837 7.837 7.474 0.363 RESID 123 (R): N 120.579 120.579 124.056 -3.477 RESID 123 (R): HA 4.205 4.205 4.625 -0.420 RESID 123 (R): C 177.000 177.000 175.587 1.413 RESID 123 (R): CA 56.805 56.805 55.627 1.178 RESID 123 (R): CB 30.714 30.714 31.616 -0.902 RESID 123 (R): H 7.963 7.963 8.000 -0.037 RESID 124 (V): N 119.201 119.201 120.685 -1.484 RESID 124 (V): HA 3.972 3.972 4.292 -0.320 RESID 124 (V): C 177.109 177.109 176.330 0.779 RESID 124 (V): CA 62.807 62.807 61.601 1.206 RESID 124 (V): CB 32.573 32.573 32.665 -0.092 RESID 124 (V): H 8.021 8.021 8.508 -0.487 RESID 125 (G): N 110.920 110.920 109.659 1.261 RESID 125 (G): C 174.121 174.121 175.627 -1.506 RESID 125 (G): CA 45.477 45.477 44.897 0.580 RESID 125 (G): H 8.232 8.232 7.842 0.390 RESID 126 (A): N 122.742 122.742 123.879 -1.137 RESID 126 (A): HA 4.200 4.200 3.984 0.216 RESID 126 (A): C 177.835 177.835 177.418 0.417 RESID 126 (A): CA 52.604 52.604 53.036 -0.432 RESID 126 (A): CB 19.365 19.365 17.989 1.376 RESID 126 (A): H 7.975 7.975 8.567 -0.592 RESID 127 (A): N 121.841 121.841 122.943 -1.102 RESID 127 (A): HA 4.167 4.167 4.173 -0.006 RESID 127 (A): C 177.747 177.747 177.453 0.294 RESID 127 (A): CA 52.630 52.630 52.569 0.061 RESID 127 (A): CB 19.223 19.223 19.258 -0.035 RESID 127 (A): H 8.167 8.167 7.498 0.669 RESID 128 (N): N 116.418 116.418 119.888 -3.470 RESID 128 (N): HA 4.583 4.583 4.681 -0.098 RESID 128 (N): C 175.131 175.131 174.477 0.654 RESID 128 (N): CA 53.322 53.322 53.467 -0.145 RESID 128 (N): CB 38.847 38.847 39.487 -0.640 RESID 128 (N): H 8.215 8.215 8.328 -0.113 RESID 129 (N): N 118.026 118.026 117.801 0.225 RESID 129 (N): HA 4.567 4.567 5.117 -0.550 RESID 129 (N): C 175.155 175.155 173.485 1.670 RESID 129 (N): CA 53.480 53.480 52.482 0.998 RESID 129 (N): CB 38.787 38.787 40.946 -2.159 RESID 129 (N): H 8.224 8.224 8.691 -0.467 RESID 130 (Q): N 119.026 119.026 118.918 0.108 RESID 130 (Q): HA 4.185 4.185 4.823 -0.638 RESID 130 (Q): C 175.568 175.568 173.726 1.842 RESID 130 (Q): CA 56.182 56.182 54.882 1.300 RESID 130 (Q): CB 29.460 29.460 31.256 -1.796 RESID 130 (Q): H 8.218 8.218 8.774 -0.556 RESID 131 (N): N 119.416 119.416 119.606 -0.190 RESID 131 (N): HA 4.878 4.878 5.104 -0.226 RESID 131 (N): C 173.421 173.421 172.804 0.617 RESID 131 (N): CA 51.273 51.273 51.726 -0.453 RESID 131 (N): CB 38.907 38.907 38.689 0.218 RESID 131 (N): H 8.350 8.350 8.439 -0.089 RESID 132 (P): HA 4.307 4.307 4.648 -0.341 RESID 132 (P): C 176.890 176.890 177.337 -0.447 RESID 132 (P): CA 63.235 63.235 62.592 0.643 RESID 132 (P): CB 32.138 32.138 32.674 -0.536 RESID 133 (A): N 122.558 122.558 124.859 -2.301 RESID 133 (A): HA 4.202 4.202 4.126 0.076 RESID 133 (A): C 177.747 177.747 177.844 -0.097 RESID 133 (A): CA 52.465 52.465 53.218 -0.753 RESID 133 (A): CB 19.155 19.155 18.925 0.230 RESID 133 (A): H 8.187 8.187 8.416 -0.229 RESID 134 (A): N 122.193 122.193 121.239 0.954 RESID 134 (A): HA 4.163 4.163 4.521 -0.358 RESID 134 (A): C 177.953 177.953 176.186 1.767 RESID 134 (A): CA 52.725 52.725 51.455 1.270 RESID 134 (A): CB 19.312 19.312 20.376 -1.064 RESID 134 (A): H 8.038 8.038 7.543 0.495 RESID 135 (E): N 118.884 118.884 119.702 -0.818 RESID 135 (E): HA 4.136 4.136 4.020 0.116 RESID 135 (E): C 176.274 176.274 174.948 1.326 RESID 135 (E): CA 56.686 56.686 56.881 -0.195 RESID 135 (E): CB 30.476 30.476 29.040 1.436 RESID 135 (E): H 8.231 8.231 8.566 -0.335 RESID 136 (D): N 120.916 120.916 119.663 1.253 RESID 136 (D): HA 4.480 4.480 4.608 -0.128 RESID 136 (D): C 176.615 176.615 176.542 0.073 RESID 136 (D): CA 54.701 54.701 53.556 1.145 RESID 136 (D): CB 41.317 41.317 41.884 -0.567 RESID 136 (D): H 8.258 8.258 8.278 -0.020 RESID 137 (K): N 121.719 121.719 120.862 0.857 RESID 137 (K): HA 4.210 4.210 4.269 -0.059 RESID 137 (K): C 177.483 177.483 176.215 1.268 RESID 137 (K): CA 56.745 56.745 56.797 -0.052 RESID 137 (K): CB 32.522 32.522 31.066 1.456 RESID 137 (K): H 8.284 8.284 8.580 -0.296 RESID 138 (G): N 108.480 108.480 107.679 0.801 RESID 138 (G): C 174.154 174.154 174.158 -0.004 RESID 138 (G): CA 45.663 45.663 45.269 0.394 RESID 138 (G): H 8.377 8.377 7.811 0.566 RESID 139 (A): N 122.732 122.732 124.626 -1.894 RESID 139 (A): HA 4.300 4.300 4.467 -0.167 RESID 139 (A): C 178.164 178.164 177.652 0.512 RESID 139 (A): CA 52.793 52.793 52.307 0.486 RESID 139 (A): CB 19.354 19.354 17.306 2.048 RESID 139 (A): H 8.006 8.006 8.254 -0.248 RESID 140 (T): N 112.414 112.414 116.013 -3.599 RESID 140 (T): HA 4.285 4.285 4.241 0.044 RESID 140 (T): C 174.670 174.670 174.917 -0.247 RESID 140 (T): CA 61.672 61.672 63.383 -1.710 RESID 140 (T): CB 69.764 69.764 69.171 0.593 RESID 140 (T): H 8.091 8.091 8.247 -0.156 RESID 141 (T): N 118.127 118.127 115.233 2.894 RESID 141 (T): HA 4.538 4.538 4.689 -0.151 RESID 141 (T): C 172.989 172.989 173.242 -0.253 RESID 141 (T): CA 59.935 59.935 61.052 -1.117 RESID 141 (T): CB 69.680 69.680 69.210 0.469 RESID 141 (T): H 8.135 8.135 7.758 0.377 RESID 142 (P): HA 4.305 4.305 4.359 -0.054 RESID 142 (P): C 177.098 177.098 177.090 0.008 RESID 142 (P): CA 63.549 63.549 63.933 -0.384 RESID 142 (P): CB 32.102 32.102 31.775 0.327 RESID 143 (A): N 123.195 123.195 121.578 1.617 RESID 143 (A): HA 4.205 4.205 4.128 0.077 RESID 143 (A): C 178.307 178.307 176.884 1.423 RESID 143 (A): CA 52.886 52.886 52.202 0.684 RESID 143 (A): CB 19.282 19.282 17.538 1.744 RESID 143 (A): H 8.327 8.327 7.879 0.448 RESID 144 (S): N 114.303 114.303 111.807 2.496 RESID 144 (S): HA 4.324 4.324 4.229 0.095 RESID 144 (S): C 175.231 175.231 173.129 2.102 RESID 144 (S): CA 58.478 58.478 58.569 -0.091 RESID 144 (S): CB 63.893 63.893 63.499 0.394 RESID 144 (S): H 8.192 8.192 8.060 0.132 RESID 145 (K): N 122.586 122.586 118.627 3.959 RESID 145 (K): HA 4.175 4.175 4.438 -0.263 RESID 145 (K): C 177.331 177.331 175.541 1.790 RESID 145 (K): CA 57.218 57.218 55.873 1.345 RESID 145 (K): CB 32.760 32.760 32.948 -0.188 RESID 145 (K): H 8.343 8.343 8.287 0.056 RESID 146 (E): N 120.369 120.369 121.981 -1.612 RESID 146 (E): HA 4.140 4.140 4.199 -0.059 RESID 146 (E): C 177.356 177.356 177.418 -0.062 RESID 146 (E): CA 56.956 56.956 56.264 0.692 RESID 146 (E): CB 29.880 29.880 29.817 0.063 RESID 146 (E): H 8.267 8.267 7.850 0.417 RESID 147 (E): N 120.931 120.931 117.593 3.338 RESID 147 (E): HA 4.119 4.119 3.995 0.124 RESID 147 (E): C 177.176 177.176 174.792 2.384 RESID 147 (E): CA 57.401 57.401 57.148 0.253 RESID 147 (E): CB 30.145 30.145 29.032 1.113 RESID 147 (E): H 8.237 8.237 8.814 -0.577 RESID 148 (A): N 123.637 123.637 122.839 0.798 RESID 148 (A): HA 4.163 4.163 4.415 -0.252 RESID 148 (A): C 178.562 178.562 176.559 2.003 RESID 148 (A): CA 53.382 53.382 50.957 2.425 RESID 148 (A): CB 18.897 18.897 18.123 0.774 RESID 148 (A): H 8.167 8.167 8.024 0.143 RESID 149 (K): N 118.968 118.968 122.279 -3.311 RESID 149 (K): HA 4.147 4.147 4.004 0.143 RESID 149 (K): C 177.645 177.645 174.751 2.894 RESID 149 (K): CA 57.162 57.162 57.542 -0.380 RESID 149 (K): CB 32.812 32.812 31.360 1.452 RESID 149 (K): H 8.048 8.048 7.865 0.183 RESID 150 (K): N 121.244 121.244 116.035 5.209 RESID 150 (K): HA 4.147 4.147 4.510 -0.363 RESID 150 (K): C 177.582 177.582 177.135 0.447 RESID 150 (K): CA 57.401 57.401 56.530 0.871 RESID 150 (K): CB 32.994 32.994 32.816 0.178 RESID 150 (K): H 8.131 8.131 8.165 -0.034 RESID 151 (S): N 115.843 115.843 117.224 -1.381 RESID 151 (S): HA 4.311 4.311 4.377 -0.066 RESID 151 (S): C 175.417 175.417 174.178 1.239 RESID 151 (S): CA 59.247 59.247 59.763 -0.516 RESID 151 (S): CB 63.593 63.593 62.469 1.124 RESID 151 (S): H 8.229 8.229 8.597 -0.368 RESID 152 (E): N 122.338 122.338 121.067 1.271 RESID 152 (E): HA 4.144 4.144 4.505 -0.361 RESID 152 (E): C 177.135 177.135 175.005 2.130 RESID 152 (E): CA 57.430 57.430 55.687 1.744 RESID 152 (E): CB 30.208 30.208 32.544 -2.336 RESID 152 (E): H 8.312 8.312 7.558 0.754 RESID 153 (A): N 123.058 123.058 126.162 -3.104 RESID 153 (A): HA 4.130 4.130 4.679 -0.549 RESID 153 (A): C 178.426 178.426 176.239 2.187 RESID 153 (A): CA 53.321 53.321 51.893 1.428 RESID 153 (A): CB 18.996 18.996 20.470 -1.474 RESID 153 (A): H 8.092 8.092 8.477 -0.385 RESID 154 (A): N 121.307 121.307 124.853 -3.546 RESID 154 (A): HA 4.150 4.150 4.229 -0.079 RESID 154 (A): C 178.483 178.483 177.236 1.247 RESID 154 (A): CA 53.174 53.174 52.133 1.041 RESID 154 (A): CB 19.013 19.013 19.349 -0.337 RESID 154 (A): H 8.013 8.013 8.362 -0.349 RESID 155 (A): N 121.517 121.517 122.622 -1.105 RESID 155 (A): HA 4.150 4.150 5.123 -0.973 RESID 155 (A): C 178.670 178.670 176.001 2.669 RESID 155 (A): CA 53.136 53.136 51.510 1.626 RESID 155 (A): CB 19.055 19.055 20.762 -1.707 RESID 155 (A): H 7.986 7.986 8.845 -0.859 RESID 156 (K): N 118.967 118.967 119.572 -0.605 RESID 156 (K): HA 4.123 4.123 4.589 -0.466 RESID 156 (K): C 177.120 177.120 174.556 2.564 RESID 156 (K): CA 57.118 57.118 55.799 1.319 RESID 156 (K): CB 32.901 32.901 33.550 -0.649 RESID 156 (K): H 8.054 8.054 8.681 -0.627 RESID 157 (N): N 117.758 117.758 119.226 -1.468 RESID 157 (N): HA 4.500 4.500 4.732 -0.232 RESID 157 (N): C 175.326 175.326 174.262 1.064 RESID 157 (N): CA 54.458 54.458 52.711 1.747 RESID 157 (N): CB 38.994 38.994 39.376 -0.382 RESID 157 (N): H 8.207 8.207 8.502 -0.295 RESID 158 (A): N 123.238 123.238 122.706 0.532 RESID 158 (A): HA 4.194 4.194 4.500 -0.306 RESID 158 (A): C 178.494 178.494 177.693 0.801 RESID 158 (A): CA 53.028 53.028 52.562 0.466 RESID 158 (A): CB 19.069 19.069 19.270 -0.201 RESID 158 (A): H 8.066 8.066 8.042 0.024 RESID 159 (G): N 106.816 106.816 109.006 -2.190 RESID 159 (G): C 174.529 174.529 172.468 2.061 RESID 159 (G): CA 45.508 45.508 44.741 0.767 RESID 159 (G): H 8.262 8.262 8.449 -0.187 RESID 160 (K): N 119.667 119.667 118.192 1.475 RESID 160 (K): HA 4.204 4.204 5.179 -0.975 RESID 160 (K): C 176.769 176.769 175.294 1.475 RESID 160 (K): CA 56.333 56.333 55.498 0.835 RESID 160 (K): CB 33.206 33.206 34.745 -1.539 RESID 160 (K): H 7.972 7.972 9.253 -1.281 RESID 161 (A): N 124.164 124.164 122.749 1.415 RESID 161 (A): HA 4.204 4.204 5.294 -1.090 RESID 161 (A): C 177.692 177.692 175.686 2.006 RESID 161 (A): CA 52.607 52.607 51.729 0.878 RESID 161 (A): CB 19.264 19.264 21.085 -1.821 RESID 161 (A): H 8.220 8.220 9.057 -0.837 RESID 162 (A): N 122.558 122.558 121.457 1.101 RESID 162 (A): HA 4.196 4.196 5.250 -1.054 RESID 162 (A): C 178.479 178.479 177.005 1.474 RESID 162 (A): CA 52.814 52.814 51.954 0.860 RESID 162 (A): CB 19.324 19.324 20.323 -0.999 RESID 162 (A): H 8.145 8.145 10.278 -2.133 RESID 163 (G): N 107.088 107.088 107.931 -0.843 RESID 163 (G): C 174.176 174.176 172.965 1.211 RESID 163 (G): CA 45.398 45.398 44.736 0.662 RESID 163 (G): H 8.221 8.221 8.861 -0.640 RESID 164 (K): N 119.914 119.914 120.468 -0.554 RESID 164 (K): HA 4.208 4.208 4.805 -0.597 RESID 164 (K): C 176.285 176.285 176.235 0.050 RESID 164 (K): CA 56.210 56.210 55.931 0.279 RESID 164 (K): CB 33.330 33.330 33.315 0.015 RESID 164 (K): H 7.985 7.985 8.920 -0.935 RESID 165 (A): N 124.487 124.487 125.898 -1.411 RESID 165 (A): HA 4.207 4.207 4.842 -0.635 RESID 165 (A): C 177.450 177.450 176.020 1.430 RESID 165 (A): CA 52.085 52.085 51.966 0.119 RESID 165 (A): CB 19.379 19.379 19.686 -0.307 RESID 165 (A): H 8.195 8.195 8.535 -0.340 RESID 166 (L): N 122.587 122.587 121.443 1.144 RESID 166 (L): HA 4.490 4.490 4.671 -0.181 RESID 166 (L): C 175.557 175.557 174.866 0.691 RESID 166 (L): CA 52.863 52.863 53.516 -0.653 RESID 166 (L): CB 41.637 41.637 44.410 -2.773 RESID 166 (L): H 8.171 8.171 8.304 -0.133 RESID 167 (P): HA 4.329 4.329 4.520 -0.191 RESID 167 (P): C 177.120 177.120 176.124 0.996 RESID 167 (P): CA 62.975 62.975 62.314 0.661 RESID 167 (P): CB 32.288 32.288 31.486 0.802 RESID 168 (K): N 121.028 121.028 125.813 -4.785 RESID 168 (K): HA 4.232 4.232 4.150 0.082 RESID 168 (K): C 177.186 177.186 176.393 0.793 RESID 168 (K): CA 56.533 56.533 56.154 0.379 RESID 168 (K): CB 33.177 33.177 31.785 1.392 RESID 168 (K): H 8.407 8.407 8.256 0.151 RESID 169 (T): N 114.199 114.199 117.445 -3.246 RESID 169 (T): HA 4.302 4.302 4.347 -0.045 RESID 169 (T): C 174.626 174.626 173.953 0.673 RESID 169 (T): CA 61.484 61.484 62.730 -1.246 RESID 169 (T): CB 69.446 69.446 69.463 -0.017 RESID 169 (T): H 8.066 8.066 7.953 0.113 RESID 170 (S): N 117.128 117.128 117.534 -0.406 RESID 170 (S): HA 4.670 4.670 4.528 0.142 RESID 170 (S): C 174.275 174.275 173.563 0.712 RESID 170 (S): CA 58.323 58.323 58.046 0.277 RESID 170 (S): CB 63.519 63.519 63.945 -0.426 RESID 170 (S): H 8.252 8.252 8.367 -0.116 RESID 171 (A): N 125.482 125.482 126.710 -1.228 RESID 171 (A): HA 4.238 4.238 4.432 -0.194 RESID 171 (A): C 177.683 177.683 176.929 0.754 RESID 171 (A): CA 52.580 52.580 52.028 0.552 RESID 171 (A): CB 19.397 19.397 19.321 0.076 RESID 171 (A): H 8.256 8.256 8.245 0.011 RESID 172 (V): N 118.703 118.703 117.450 1.253 RESID 172 (V): HA 3.906 3.906 4.122 -0.216 RESID 172 (V): C 176.077 176.077 175.879 0.198 RESID 172 (V): CA 62.194 62.194 62.843 -0.649 RESID 172 (V): CB 32.858 32.858 32.300 0.558 RESID 172 (V): H 7.944 7.944 7.635 0.309 RESID 173 (K): N 124.438 124.438 126.206 -1.768 RESID 173 (K): C 176.175 176.175 176.008 0.167 RESID 173 (K): CA 57.432 57.432 55.718 1.714 RESID 173 (K): CB 29.838 29.838 33.608 -3.770 RESID 173 (K): H 8.225 8.225 8.786 -0.561 N HA C CA CB H RESID 3 (D): 2.845 ----- -1.179 -1.599 1.332 -0.098 RESID 4 (E): 1.198 0.264 0.807 -1.647 1.113 -0.065 RESID 5 (A): 5.022 -0.273 1.587 0.503 -1.702 0.359 RESID 6 (T): -4.424 0.108 1.455 -0.525 1.345 -0.033 RESID 7 (D): -1.212 -0.114 0.594 1.059 -0.611 0.034 RESID 8 (A): 1.094 -0.379 2.214 0.927 -0.132 -0.303 RESID 9 (A): -1.935 -0.536 2.884 0.856 -2.019 -0.582 RESID 10 (R): -0.602 -0.203 1.754 1.302 1.155 -0.625 RESID 11 (N): -1.236 -0.144 0.465 1.139 -0.449 0.226 RESID 12 (N): 1.023 -0.099 0.309 -1.271 -0.132 -0.364 RESID 13 (D): 4.826 -0.162 0.949 1.762 -1.406 0.482 RESID 14 (G): 1.380 ----- -0.717 -0.088 ----- -0.332 RESID 15 (A): -1.735 0.340 1.305 1.504 2.275 -0.032 RESID 16 (Y): 3.259 0.339 0.921 -1.811 2.493 -0.080 RESID 17 (Y): 1.584 -0.313 -0.550 -1.173 -1.802 -0.118 RESID 18 (L): 4.859 -0.373 0.064 1.370 0.175 -0.286 RESID 19 (Q): 2.425 0.307 0.781 -0.585 1.965 -0.388 RESID 20 (T): 2.007 -0.038 -0.024 -0.393 -1.030 0.175 RESID 21 (Q): 1.650 -0.239 0.214 0.811 -0.289 0.772 RESID 22 (F): 1.375 0.541 0.504 -0.730 3.674 0.356 RESID 23 (T): -0.283 0.076 -0.506 -1.575 0.645 -0.043 RESID 24 (N): -6.459 -0.279 0.970 0.489 -0.906 -0.166 RESID 25 (A): -1.473 -0.062 0.082 -0.257 0.236 -0.762 RESID 26 (D): -1.692 -0.010 0.618 -0.996 -0.073 -0.552 RESID 27 (K): -1.323 0.220 1.203 -0.325 0.213 0.486 RESID 28 (V): 0.449 -0.813 -0.282 -0.592 -0.456 0.295 RESID 29 (N): 1.006 0.024 1.669 0.015 -0.672 0.132 RESID 30 (E): 0.396 0.234 -0.371 -0.054 0.809 0.441 RESID 31 (Y): 3.129 0.203 0.533 1.612 1.583 1.128 RESID 32 (L): -1.579 -0.440 0.245 -0.178 0.230 0.454 RESID 33 (A): 0.265 0.121 1.714 0.187 -0.382 -0.338 RESID 34 (Q): -1.824 -0.134 -0.359 -0.971 -0.731 0.161 RESID 35 (H): 0.461 -0.189 -1.067 3.322 -0.555 -0.817 RESID 36 (D): -0.393 -0.390 -0.959 1.110 2.917 -0.522 RESID 37 (G): -2.546 ----- 1.713 1.007 ----- 0.082 RESID 38 (E): -0.421 -0.001 0.800 0.660 0.576 -0.071 RESID 39 (I): -0.187 -0.112 0.475 -0.114 0.492 -0.117 RESID 40 (R): -2.905 -0.140 0.459 0.834 -0.392 0.319 RESID 41 (A): -0.473 0.022 1.182 -0.135 0.047 -0.307 RESID 42 (E): -0.701 0.074 2.077 1.028 0.485 -0.228 RESID 43 (A): 2.066 -0.194 -1.404 0.644 -1.441 0.673 RESID 44 (A): -5.337 0.038 -0.629 -0.307 -0.219 -0.313 RESID 45 (A): -2.542 -0.186 0.263 -0.863 -0.001 -0.583 RESID 46 (D): 3.192 -0.310 0.330 0.725 1.423 0.079 RESID 47 (P): ----- -0.126 1.507 0.515 0.364 ----- RESID 48 (A): -1.345 0.044 1.672 0.321 -0.077 0.317 RESID 49 (V): 1.621 -0.209 -0.487 0.064 -0.271 0.148 RESID 50 (V): -0.301 -0.037 1.899 -0.355 1.696 0.268 RESID 51 (A): -0.693 0.073 1.308 0.083 -0.214 -0.483 RESID 52 (A): -0.199 0.142 1.350 -0.345 -0.109 -0.379 RESID 53 (K): 2.841 -0.420 -1.050 -0.434 -0.003 0.763 RESID 54 (A): 0.267 -0.115 1.788 0.684 -0.464 -0.031 RESID 55 (A): -2.700 -0.241 0.320 1.123 -1.232 -0.392 RESID 56 (L): -1.764 -0.102 -0.420 -1.026 0.606 -1.110 RESID 57 (D): -1.279 -0.156 0.303 -0.063 -0.807 0.378 RESID 58 (A): -0.838 -0.263 0.137 -0.237 -1.211 -0.532 RESID 59 (V): -0.069 0.063 -0.152 0.029 0.269 -0.066 RESID 60 (E): 1.752 0.323 0.650 -1.122 0.284 0.700 RESID 61 (G): 4.466 ----- 0.774 0.891 ----- 0.505 RESID 62 (G): 1.533 ----- -0.398 0.294 ----- 0.074 RESID 63 (S): -0.496 0.163 0.554 1.500 0.168 0.322 RESID 64 (H): ----- -0.041 -1.134 0.302 -0.521 ----- RESID 65 (N): -2.323 -0.023 -0.746 -0.432 -1.190 0.166 RESID 66 (Y): -2.971 -0.657 -1.106 1.839 0.758 -0.722 RESID 67 (G): -1.717 ----- 1.164 0.142 ----- -0.237 RESID 68 (E): -0.624 -0.016 0.502 -0.175 0.378 0.402 RESID 69 (V): 0.135 -0.022 1.578 -0.097 0.766 -0.631 RESID 70 (K): 2.279 -0.114 -0.165 0.871 0.663 0.095 RESID 71 (A): -1.139 -0.029 1.636 0.098 -0.257 -0.130 RESID 72 (A): -2.467 0.184 2.117 -0.421 -0.446 -0.324 RESID 73 (Y): 0.094 0.031 -1.997 -0.593 -0.610 -0.935 RESID 74 (E): -0.056 -0.320 0.473 -0.164 -0.636 -0.048 RESID 75 (A): -2.620 0.138 0.486 -0.193 -0.357 -0.215 RESID 76 (A): -1.094 -0.039 1.726 0.282 -1.082 -0.424 RESID 77 (F): -0.039 -0.227 -0.335 0.525 -0.649 0.552 RESID 78 (N): -0.062 -0.047 0.083 0.236 0.320 0.143 RESID 79 (N): -2.840 -0.051 0.660 -0.012 -0.116 -0.170 RESID 80 (A): 0.231 0.234 0.098 0.001 1.269 -0.392 RESID 81 (F): -0.241 -0.411 -0.410 -0.290 0.261 1.002 RESID 82 (N): -2.134 -0.263 0.172 0.084 -0.076 -0.432 RESID 83 (A): -1.424 0.152 2.095 0.364 -0.161 -0.267 RESID 84 (V): 0.282 -0.013 1.586 1.199 0.071 0.341 RESID 85 (R): 0.221 -0.287 0.270 1.257 0.413 0.690 RESID 86 (N): -3.037 -0.120 0.521 -0.185 -0.740 -0.647 RESID 87 (K): 0.927 0.080 0.924 0.357 -0.285 -0.625 RESID 88 (Y): -1.109 -0.118 1.170 1.046 -0.514 0.331 RESID 89 (V): 3.679 -0.295 0.002 1.534 0.522 -0.078 RESID 90 (Q): -2.246 -0.076 0.621 0.279 -0.056 -0.547 RESID 91 (R): -0.758 -0.031 0.626 -0.536 0.496 -0.218 RESID 92 (F): -0.704 -0.378 0.657 -0.114 -0.062 -0.388 RESID 93 (Q): -1.604 0.027 -0.321 -0.682 0.095 -0.278 RESID 94 (A): -3.024 0.186 -0.446 -0.957 0.488 -0.737 RESID 95 (T): -2.125 0.056 -0.043 -0.561 0.923 -0.324 RESID 96 (Y): 3.482 -0.288 0.056 0.227 -0.930 0.195 RESID 97 (N): -0.010 0.058 -0.112 -1.147 0.568 0.007 RESID 98 (N): 3.348 0.246 1.465 -0.891 2.300 -0.444 RESID 99 (A): 5.568 -0.343 1.706 1.819 -1.093 -0.219 RESID 100 (T): -1.061 0.382 0.551 -1.119 2.012 -0.165 RESID 101 (E): 3.228 0.276 -0.964 -1.565 0.994 -0.161 RESID 102 (Q): 0.056 -0.054 0.800 0.739 2.073 0.111 RESID 103 (E): -1.652 0.010 -0.236 0.411 -0.082 0.519 RESID 104 (G): 1.148 ----- 0.642 -0.036 ----- -0.138 RESID 105 (K): 0.715 0.401 0.630 -0.849 1.192 0.404 RESID 106 (T): 4.635 -0.198 0.711 0.277 -0.173 0.280 RESID 107 (Y): 4.272 -0.484 1.059 1.837 0.620 0.572 RESID 108 (I): 0.854 -0.619 1.262 0.640 -2.238 0.500 RESID 109 (Q): 2.611 -0.593 1.680 1.690 -1.586 0.035 RESID 110 (G): -0.548 ----- 0.661 1.117 ----- -0.196 RESID 111 (E): -1.034 -0.382 1.637 0.667 -1.266 -0.346 RESID 112 (T): 2.046 -0.340 0.584 1.392 -0.893 0.221 RESID 113 (P): ----- -0.212 -0.303 -0.786 -0.128 ----- RESID 114 (E): 0.182 -0.175 -0.568 -0.321 0.761 -0.524 RESID 115 (Q): 0.012 -0.033 -0.401 -1.568 0.382 0.501 RESID 116 (A): 1.340 0.057 -0.487 -1.035 0.421 0.568 RESID 117 (N): -0.851 -0.030 -0.440 -0.767 0.392 -0.138 RESID 118 (A): -0.098 -0.334 -0.784 -0.026 -0.420 0.025 RESID 119 (R): -1.633 -0.033 -1.491 -0.471 0.635 -0.473 RESID 120 (Y): -2.440 0.137 0.649 -2.055 -0.321 -0.027 RESID 121 (L): 8.675 -0.697 2.101 2.398 0.268 0.187 RESID 122 (K): -3.740 -0.140 1.322 0.561 1.256 0.363 RESID 123 (R): -3.477 -0.420 1.413 1.178 -0.902 -0.037 RESID 124 (V): -1.484 -0.320 0.779 1.206 -0.092 -0.487 RESID 125 (G): 1.261 ----- -1.506 0.580 ----- 0.390 RESID 126 (A): -1.137 0.216 0.417 -0.432 1.376 -0.592 RESID 127 (A): -1.102 -0.006 0.294 0.061 -0.035 0.669 RESID 128 (N): -3.470 -0.098 0.654 -0.145 -0.640 -0.113 RESID 129 (N): 0.225 -0.550 1.670 0.998 -2.159 -0.467 RESID 130 (Q): 0.108 -0.638 1.842 1.300 -1.796 -0.556 RESID 131 (N): -0.190 -0.226 0.617 -0.453 0.218 -0.089 RESID 132 (P): ----- -0.341 -0.447 0.643 -0.536 ----- RESID 133 (A): -2.301 0.076 -0.097 -0.753 0.230 -0.229 RESID 134 (A): 0.954 -0.358 1.767 1.270 -1.064 0.495 RESID 135 (E): -0.818 0.116 1.326 -0.195 1.436 -0.335 RESID 136 (D): 1.253 -0.128 0.073 1.145 -0.567 -0.020 RESID 137 (K): 0.857 -0.059 1.268 -0.052 1.456 -0.296 RESID 138 (G): 0.801 ----- -0.004 0.394 ----- 0.566 RESID 139 (A): -1.894 -0.167 0.512 0.486 2.048 -0.248 RESID 140 (T): -3.599 0.044 -0.247 -1.710 0.593 -0.156 RESID 141 (T): 2.894 -0.151 -0.253 -1.117 0.469 0.377 RESID 142 (P): ----- -0.054 0.008 -0.384 0.327 ----- RESID 143 (A): 1.617 0.077 1.423 0.684 1.744 0.448 RESID 144 (S): 2.496 0.095 2.102 -0.091 0.394 0.132 RESID 145 (K): 3.959 -0.263 1.790 1.345 -0.188 0.056 RESID 146 (E): -1.612 -0.059 -0.062 0.692 0.063 0.417 RESID 147 (E): 3.338 0.124 2.384 0.253 1.113 -0.577 RESID 148 (A): 0.798 -0.252 2.003 2.425 0.774 0.143 RESID 149 (K): -3.311 0.143 2.894 -0.380 1.452 0.183 RESID 150 (K): 5.209 -0.363 0.447 0.871 0.178 -0.034 RESID 151 (S): -1.381 -0.066 1.239 -0.516 1.124 -0.368 RESID 152 (E): 1.271 -0.361 2.130 1.744 -2.336 0.754 RESID 153 (A): -3.104 -0.549 2.187 1.428 -1.474 -0.385 RESID 154 (A): -3.546 -0.079 1.247 1.041 -0.337 -0.349 RESID 155 (A): -1.105 -0.973 2.669 1.626 -1.707 -0.859 RESID 156 (K): -0.605 -0.466 2.564 1.319 -0.649 -0.627 RESID 157 (N): -1.468 -0.232 1.064 1.747 -0.382 -0.295 RESID 158 (A): 0.532 -0.306 0.801 0.466 -0.201 0.024 RESID 159 (G): -2.190 ----- 2.061 0.767 ----- -0.187 RESID 160 (K): 1.475 -0.975 1.475 0.835 -1.539 -1.281 RESID 161 (A): 1.415 -1.090 2.006 0.878 -1.821 -0.837 RESID 162 (A): 1.101 -1.054 1.474 0.860 -0.999 -2.133 RESID 163 (G): -0.843 ----- 1.211 0.662 ----- -0.640 RESID 164 (K): -0.554 -0.597 0.050 0.279 0.015 -0.935 RESID 165 (A): -1.411 -0.635 1.430 0.119 -0.307 -0.340 RESID 166 (L): 1.144 -0.181 0.691 -0.653 -2.773 -0.133 RESID 167 (P): ----- -0.191 0.996 0.661 0.802 ----- RESID 168 (K): -4.785 0.082 0.793 0.379 1.392 0.151 RESID 169 (T): -3.246 -0.045 0.673 -1.246 -0.017 0.113 RESID 170 (S): -0.406 0.142 0.712 0.277 -0.426 -0.116 RESID 171 (A): -1.228 -0.194 0.754 0.552 0.076 0.011 RESID 172 (V): 1.253 -0.216 0.198 -0.649 0.558 0.309 RESID 173 (K): -1.768 ----- 0.167 1.714 -3.770 -0.561 DATA CS_STAT_INFO N RMS: 2.305 ppm Count: 165 Average Difference: 0.063 +/- 2.311 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 180 Average Difference: 0.129 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 172 Average Difference: -0.609 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 172 Average Difference: -0.225 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 161 Average Difference: -0.017 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 165 Average Difference: 0.081 +/- 0.461 ppm