For BMRB entry 19395: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.401 -0.054 RESID 7 (P): CA 62.538 62.538 62.617 -0.079 RESID 7 (P): CB 31.792 31.792 32.717 -0.925 RESID 8 (A): N 126.708 126.708 127.077 -0.369 RESID 8 (A): HA 4.611 4.611 4.871 -0.260 RESID 8 (A): CA 50.308 50.308 49.130 1.178 RESID 8 (A): CB 18.205 18.205 19.153 -0.948 RESID 8 (A): H 8.399 8.399 8.266 0.133 RESID 9 (P): HA 4.651 4.651 4.349 0.302 RESID 9 (P): CA 62.583 62.583 62.399 0.184 RESID 9 (P): CB 32.511 32.511 32.803 -0.292 RESID 10 (V): N 118.581 118.581 119.513 -0.932 RESID 10 (V): HA 4.301 4.301 4.322 -0.021 RESID 10 (V): CA 60.833 60.833 61.423 -0.590 RESID 10 (V): CB 34.677 34.677 34.492 0.185 RESID 10 (V): H 8.025 8.025 7.984 0.041 RESID 11 (E): N 129.673 129.673 129.369 0.304 RESID 11 (E): HA 5.085 5.085 5.105 -0.020 RESID 11 (E): CA 54.747 54.747 54.738 0.009 RESID 11 (E): CB 32.129 32.129 31.656 0.473 RESID 11 (E): H 8.723 8.723 8.810 -0.087 RESID 12 (V): N 127.093 127.093 127.485 -0.392 RESID 12 (V): HA 4.283 4.283 4.430 -0.147 RESID 12 (V): CA 61.596 61.596 60.459 1.137 RESID 12 (V): CB 34.546 34.546 34.379 0.167 RESID 12 (V): H 9.247 9.247 8.743 0.504 RESID 13 (S): N 123.385 123.385 124.849 -1.464 RESID 13 (S): HA 5.302 5.302 4.786 0.516 RESID 13 (S): CA 56.409 56.409 58.549 -2.140 RESID 13 (S): CB 64.981 64.981 63.974 1.007 RESID 13 (S): H 9.001 9.001 8.371 0.630 RESID 14 (Y): N 124.413 124.413 126.447 -2.034 RESID 14 (Y): HA 4.537 4.537 4.551 -0.014 RESID 14 (Y): CA 58.233 58.233 58.319 -0.086 RESID 14 (Y): CB 41.579 41.579 40.602 0.977 RESID 14 (Y): H 8.347 8.347 8.869 -0.522 RESID 15 (K): N 125.130 125.130 119.009 6.121 RESID 15 (K): HA 3.399 3.399 4.053 -0.654 RESID 15 (K): CA 58.374 58.374 58.750 -0.376 RESID 15 (K): CB 29.894 29.894 32.481 -2.587 RESID 15 (K): H 8.820 8.820 8.756 0.064 RESID 16 (H): N 121.278 121.278 115.771 5.507 RESID 16 (H): HA 4.450 4.450 4.677 -0.227 RESID 16 (H): CA 56.738 56.738 55.743 0.995 RESID 16 (H): CB 30.229 30.229 31.382 -1.153 RESID 16 (H): H 8.784 8.784 8.241 0.543 RESID 17 (M): N 120.113 120.113 116.896 3.217 RESID 17 (M): HA 2.326 2.326 4.949 -2.623 RESID 17 (M): CA 54.714 54.714 53.724 0.990 RESID 17 (M): CB 34.848 34.848 34.916 -0.068 RESID 17 (M): H 8.106 8.106 7.641 0.465 RESID 18 (R): N 121.252 121.252 119.424 1.828 RESID 18 (R): HA 4.839 4.839 5.183 -0.344 RESID 18 (R): CA 56.794 56.794 56.511 0.283 RESID 18 (R): CB 33.816 33.816 33.897 -0.081 RESID 18 (R): H 5.904 5.904 8.582 -2.678 RESID 19 (F): N 121.195 121.195 121.186 0.009 RESID 19 (F): HA 6.000 6.000 5.172 0.828 RESID 19 (F): CA 55.618 55.618 56.268 -0.650 RESID 19 (F): CB 43.616 43.616 44.067 -0.451 RESID 19 (F): H 9.178 9.178 9.140 0.038 RESID 20 (L): N 123.804 123.804 122.374 1.430 RESID 20 (L): HA 5.110 5.110 5.287 -0.177 RESID 20 (L): CA 52.568 52.568 54.012 -1.444 RESID 20 (L): CB 46.883 46.883 45.131 1.752 RESID 20 (L): H 8.601 8.601 9.268 -0.667 RESID 21 (I): N 126.661 126.661 123.199 3.462 RESID 21 (I): HA 5.131 5.131 5.265 -0.134 RESID 21 (I): CA 60.828 60.828 58.621 2.207 RESID 21 (I): CB 38.209 38.209 37.824 0.385 RESID 21 (I): H 9.323 9.323 9.224 0.099 RESID 25 (P): HA 4.329 4.329 4.374 -0.045 RESID 25 (P): CA 61.818 61.818 63.866 -2.048 RESID 25 (P): CB 32.524 32.524 32.206 0.318 RESID 26 (T): N 131.812 131.812 112.614 19.198 RESID 26 (T): H 6.781 6.781 7.487 -0.706 RESID 28 (A): HA 4.344 4.344 4.149 0.195 RESID 28 (A): CA 54.021 54.021 53.265 0.756 RESID 28 (A): CB 19.183 19.183 19.070 0.114 RESID 29 (T): N 104.375 104.375 110.676 -6.301 RESID 29 (T): HA 4.847 4.847 4.276 0.571 RESID 29 (T): CA 60.370 60.370 61.962 -1.592 RESID 29 (T): CB 69.135 69.135 69.276 -0.141 RESID 29 (T): H 7.642 7.642 7.524 0.118 RESID 30 (L): N 124.383 124.383 120.951 3.432 RESID 30 (L): HA 4.013 4.013 4.044 -0.031 RESID 30 (L): CA 57.711 57.711 57.331 0.380 RESID 30 (L): CB 42.354 42.354 40.803 1.552 RESID 30 (L): H 7.356 7.356 8.143 -0.787 RESID 31 (S): N 111.792 111.792 114.379 -2.587 RESID 31 (S): H 6.915 6.915 8.304 -1.389 RESID 32 (T): N 116.374 116.374 115.420 0.954 RESID 32 (T): HA 4.109 4.109 4.297 -0.188 RESID 32 (T): CA 65.142 65.142 65.843 -0.701 RESID 32 (T): CB 68.628 68.628 68.888 -0.260 RESID 32 (T): H 7.589 7.589 8.049 -0.460 RESID 33 (F): N 124.790 124.790 123.926 0.864 RESID 33 (F): HA 4.475 4.475 4.169 0.306 RESID 33 (F): CA 61.050 61.050 61.105 -0.055 RESID 33 (F): CB 39.839 39.839 38.539 1.300 RESID 33 (F): H 7.644 7.644 8.071 -0.427 RESID 34 (I): N 117.776 117.776 117.775 0.001 RESID 34 (I): HA 3.347 3.347 3.054 0.293 RESID 34 (I): CA 67.022 67.022 65.179 1.843 RESID 34 (I): CB 31.646 31.646 37.441 -5.795 RESID 34 (I): H 8.535 8.535 8.759 -0.224 RESID 35 (E): N 119.202 119.202 118.674 0.528 RESID 35 (E): HA 3.927 3.927 3.927 -0.000 RESID 35 (E): CA 59.746 59.746 59.452 0.294 RESID 35 (E): CB 29.375 29.375 28.982 0.393 RESID 35 (E): H 7.512 7.512 7.734 -0.222 RESID 36 (D): N 121.117 121.117 120.586 0.531 RESID 36 (D): HA 4.554 4.554 4.481 0.073 RESID 36 (D): CA 57.938 57.938 57.342 0.596 RESID 36 (D): CB 40.119 40.119 40.753 -0.634 RESID 36 (D): H 8.049 8.049 7.849 0.200 RESID 37 (L): N 119.257 119.257 116.440 2.817 RESID 37 (L): HA 3.753 3.753 4.225 -0.472 RESID 37 (L): CA 58.503 58.503 57.739 0.764 RESID 37 (L): CB 39.960 39.960 41.120 -1.160 RESID 37 (L): H 8.016 8.016 7.474 0.542 RESID 38 (K): N 117.743 117.743 119.597 -1.854 RESID 38 (K): HA 4.098 4.098 4.083 0.015 RESID 38 (K): CA 59.304 59.304 59.380 -0.076 RESID 38 (K): CB 32.268 32.268 32.741 -0.473 RESID 38 (K): H 8.336 8.336 7.800 0.536 RESID 39 (K): N 122.164 122.164 117.818 4.346 RESID 39 (K): HA 4.156 4.156 4.112 0.044 RESID 39 (K): CA 59.433 59.433 58.785 0.648 RESID 39 (K): CB 32.411 32.411 32.135 0.276 RESID 39 (K): H 8.113 8.113 8.181 -0.068 RESID 40 (Y): N 114.347 114.347 119.475 -5.128 RESID 40 (Y): HA 4.395 4.395 4.331 0.064 RESID 40 (Y): CA 59.650 59.650 59.772 -0.121 RESID 40 (Y): CB 39.696 39.696 38.342 1.354 RESID 40 (Y): H 7.626 7.626 8.007 -0.381 RESID 41 (G): N 109.921 109.921 104.375 5.546 RESID 41 (G): CA 46.766 46.766 44.965 1.801 RESID 41 (G): H 7.878 7.878 7.324 0.554 RESID 42 (A): N 123.757 123.757 123.217 0.540 RESID 42 (A): HA 5.158 5.158 4.916 0.242 RESID 42 (A): CA 51.138 51.138 51.033 0.105 RESID 42 (A): CB 19.909 19.909 20.178 -0.269 RESID 42 (A): H 8.544 8.544 8.139 0.405 RESID 43 (T): N 109.574 109.574 116.306 -6.732 RESID 43 (T): HA 4.479 4.479 4.503 -0.024 RESID 43 (T): CA 61.144 61.144 60.901 0.243 RESID 43 (T): CB 69.180 69.180 68.206 0.974 RESID 43 (T): H 7.969 7.969 8.335 -0.365 RESID 44 (T): N 118.101 118.101 116.945 1.156 RESID 44 (T): HA 5.226 5.226 4.732 0.494 RESID 44 (T): CA 62.061 62.061 61.795 0.266 RESID 44 (T): CB 72.595 72.595 72.718 -0.123 RESID 44 (T): H 7.458 7.458 7.187 0.271 RESID 45 (V): N 127.571 127.571 124.219 3.352 RESID 45 (V): HA 4.702 4.702 4.436 0.266 RESID 45 (V): CA 60.504 60.504 61.412 -0.908 RESID 45 (V): CB 35.182 35.182 33.004 2.178 RESID 45 (V): H 9.398 9.398 9.039 0.359 RESID 46 (V): N 129.011 129.011 122.306 6.705 RESID 46 (V): HA 4.330 4.330 4.322 0.008 RESID 46 (V): CA 61.517 61.517 61.589 -0.072 RESID 46 (V): CB 32.232 32.232 30.008 2.224 RESID 46 (V): H 9.342 9.342 8.997 0.345 RESID 47 (R): N 129.852 129.852 119.034 10.818 RESID 47 (R): HA 4.295 4.295 4.019 0.276 RESID 47 (R): CA 56.019 56.019 57.244 -1.225 RESID 47 (R): CB 30.817 30.817 30.010 0.807 RESID 47 (R): H 9.037 9.037 7.748 1.289 RESID 49 (C): HA 3.934 3.934 4.692 -0.758 RESID 49 (C): CA 55.688 55.688 56.987 -1.299 RESID 49 (C): CB 41.121 41.121 29.314 11.807 RESID 50 (E): N 114.931 114.931 120.545 -5.614 RESID 50 (E): HA 4.086 4.086 4.227 -0.141 RESID 50 (E): CA 56.300 56.300 56.377 -0.077 RESID 50 (E): CB 29.445 29.445 27.392 2.053 RESID 50 (E): H 8.669 8.669 8.584 0.085 RESID 51 (V): N 122.453 122.453 117.788 4.665 RESID 51 (V): HA 3.421 3.421 4.108 -0.687 RESID 51 (V): CA 64.120 64.120 62.304 1.816 RESID 51 (V): CB 32.030 32.030 31.943 0.087 RESID 51 (V): H 8.356 8.356 7.853 0.503 RESID 52 (T): N 118.382 118.382 115.024 3.358 RESID 52 (T): HA 4.525 4.525 4.373 0.152 RESID 52 (T): CA 61.197 61.197 61.485 -0.288 RESID 52 (T): CB 69.429 69.429 69.218 0.211 RESID 52 (T): H 8.936 8.936 8.041 0.895 RESID 53 (Y): N 116.747 116.747 122.035 -5.288 RESID 53 (Y): HA 4.762 4.762 4.785 -0.023 RESID 53 (Y): CA 55.653 55.653 57.466 -1.813 RESID 53 (Y): CB 39.833 39.833 40.130 -0.297 RESID 53 (Y): H 7.040 7.040 7.740 -0.700 RESID 54 (D): N 123.720 123.720 128.424 -4.704 RESID 54 (D): HA 4.508 4.508 4.265 0.243 RESID 54 (D): CA 53.571 53.571 55.077 -1.506 RESID 54 (D): CB 41.364 41.364 41.858 -0.494 RESID 54 (D): H 9.280 9.280 8.409 0.871 RESID 55 (K): N 121.455 121.455 121.476 -0.021 RESID 55 (K): HA 4.519 4.519 4.209 0.310 RESID 55 (K): CA 56.944 56.944 55.901 1.043 RESID 55 (K): CB 32.940 32.940 31.307 1.633 RESID 55 (K): H 8.497 8.497 8.135 0.362 RESID 56 (T): N 120.743 120.743 117.812 2.931 RESID 56 (T): HA 4.120 4.120 4.598 -0.478 RESID 56 (T): CA 68.652 68.652 63.170 5.482 RESID 56 (T): CB 66.508 66.508 68.258 -1.750 RESID 56 (T): H 8.701 8.701 8.525 0.176 RESID 57 (P): HA 4.291 4.291 4.386 -0.095 RESID 57 (P): CA 65.833 65.833 65.852 -0.019 RESID 57 (P): CB 31.390 31.390 31.394 -0.004 RESID 58 (L): N 116.313 116.313 117.749 -1.436 RESID 58 (L): HA 4.054 4.054 3.972 0.082 RESID 58 (L): CA 59.142 59.142 57.795 1.347 RESID 58 (L): CB 40.354 40.354 40.392 -0.037 RESID 58 (L): H 7.170 7.170 8.635 -1.465 RESID 59 (E): N 120.470 120.470 120.267 0.203 RESID 59 (E): HA 4.391 4.391 4.024 0.367 RESID 59 (E): CA 59.104 59.104 59.325 -0.221 RESID 59 (E): CB 29.326 29.326 29.284 0.042 RESID 59 (E): H 7.794 7.794 8.355 -0.561 RESID 60 (K): N 119.911 119.911 119.406 0.505 RESID 60 (K): HA 4.108 4.108 4.137 -0.029 RESID 60 (K): CA 58.555 58.555 57.981 0.574 RESID 60 (K): CB 32.063 32.063 31.814 0.249 RESID 60 (K): H 8.246 8.246 7.701 0.545 RESID 61 (D): N 119.142 119.142 116.721 2.421 RESID 61 (D): HA 4.970 4.970 4.668 0.302 RESID 61 (D): CA 53.779 53.779 54.768 -0.989 RESID 61 (D): CB 41.887 41.887 41.075 0.812 RESID 61 (D): H 7.235 7.235 7.646 -0.411 RESID 62 (G): N 105.820 105.820 107.931 -2.111 RESID 62 (G): CA 46.042 46.042 45.891 0.151 RESID 62 (G): H 7.742 7.742 7.639 0.103 RESID 63 (I): N 123.074 123.074 120.177 2.897 RESID 63 (I): HA 4.338 4.338 4.037 0.301 RESID 63 (I): CA 59.530 59.530 60.754 -1.224 RESID 63 (I): CB 38.518 38.518 38.649 -0.131 RESID 63 (I): H 7.870 7.870 7.676 0.194 RESID 64 (T): N 123.510 123.510 125.371 -1.861 RESID 64 (T): HA 4.316 4.316 4.118 0.198 RESID 64 (T): CA 63.015 63.015 63.344 -0.329 RESID 64 (T): CB 70.376 70.376 68.533 1.843 RESID 64 (T): H 8.200 8.200 8.812 -0.612 RESID 65 (V): N 128.299 128.299 128.058 0.241 RESID 65 (V): HA 5.048 5.048 3.944 1.104 RESID 65 (V): CA 61.047 61.047 62.524 -1.477 RESID 65 (V): CB 33.117 33.117 31.622 1.495 RESID 65 (V): H 8.919 8.919 8.364 0.555 RESID 66 (V): N 129.962 129.962 130.003 -0.041 RESID 66 (V): HA 3.927 3.927 3.917 0.010 RESID 66 (V): CA 60.683 60.683 61.055 -0.372 RESID 66 (V): CB 33.620 33.620 31.861 1.759 RESID 66 (V): H 9.145 9.145 7.948 1.197 RESID 67 (D): N 126.437 126.437 124.444 1.993 RESID 67 (D): HA 5.319 5.319 4.791 0.528 RESID 67 (D): CA 54.170 54.170 51.886 2.284 RESID 67 (D): CB 43.071 43.071 41.065 2.006 RESID 67 (D): H 8.099 8.099 7.379 0.720 RESID 68 (W): N 125.863 125.863 121.537 4.326 RESID 68 (W): HA 5.540 5.540 4.937 0.603 RESID 68 (W): CA 51.631 51.631 54.266 -2.635 RESID 68 (W): CB 30.303 30.303 32.399 -2.096 RESID 68 (W): H 8.305 8.305 7.626 0.679 RESID 69 (P): HA 3.985 3.985 4.596 -0.611 RESID 69 (P): CA 62.943 62.943 63.069 -0.126 RESID 69 (P): CB 31.544 31.544 30.097 1.447 RESID 70 (F): N 113.153 113.153 119.848 -6.695 RESID 70 (F): HA 4.760 4.760 4.425 0.335 RESID 70 (F): CA 56.067 56.067 58.800 -2.733 RESID 70 (F): CB 39.334 39.334 39.084 0.250 RESID 70 (F): H 7.237 7.237 8.589 -1.352 RESID 71 (D): N 120.632 120.632 117.630 3.002 RESID 71 (D): HA 4.282 4.282 4.841 -0.559 RESID 71 (D): CA 55.907 55.907 53.777 2.130 RESID 71 (D): CB 41.099 41.099 41.186 -0.087 RESID 71 (D): H 8.514 8.514 8.205 0.309 RESID 73 (G): H 8.510 8.510 8.339 0.171 RESID 74 (A): N 123.138 123.138 123.176 -0.038 RESID 74 (A): HA 4.840 4.840 4.231 0.609 RESID 74 (A): CA 50.106 50.106 52.093 -1.987 RESID 74 (A): CB 20.264 20.264 17.009 3.255 RESID 74 (A): H 7.833 7.833 8.023 -0.190 RESID 75 (P): CB 31.456 31.456 31.145 0.311 RESID 79 (K): N 119.944 119.944 122.176 -2.232 RESID 79 (K): HA 3.940 3.940 4.470 -0.530 RESID 79 (K): CA 58.824 58.824 57.118 1.706 RESID 79 (K): CB 32.310 32.310 33.324 -1.014 RESID 79 (K): H 8.425 8.425 7.454 0.971 RESID 80 (V): N 116.231 116.231 119.701 -3.470 RESID 80 (V): HA 3.395 3.395 3.580 -0.185 RESID 80 (V): CA 64.913 64.913 65.904 -0.991 RESID 80 (V): CB 31.293 31.293 31.266 0.027 RESID 80 (V): H 6.338 6.338 7.859 -1.521 RESID 81 (V): N 118.082 118.082 114.524 3.558 RESID 81 (V): HA 3.185 3.185 3.624 -0.439 RESID 81 (V): CA 68.624 68.624 66.294 2.330 RESID 81 (V): CB 31.645 31.645 30.643 1.002 RESID 81 (V): H 7.362 7.362 7.984 -0.622 RESID 82 (E): N 117.196 117.196 118.747 -1.551 RESID 82 (E): HA 3.936 3.936 3.942 -0.006 RESID 82 (E): CA 59.494 59.494 59.514 -0.020 RESID 82 (E): CB 29.451 29.451 28.903 0.548 RESID 82 (E): H 7.878 7.878 7.954 -0.076 RESID 83 (D): N 121.828 121.828 120.295 1.533 RESID 83 (D): HA 4.239 4.239 4.235 0.004 RESID 83 (D): CA 57.279 57.279 56.413 0.867 RESID 83 (D): CB 38.149 38.149 39.468 -1.319 RESID 83 (D): H 8.156 8.156 7.420 0.736 RESID 84 (W): N 124.374 124.374 121.775 2.599 RESID 84 (W): HA 4.924 4.924 4.228 0.696 RESID 84 (W): CA 60.022 60.022 60.876 -0.854 RESID 84 (W): CB 29.810 29.810 29.797 0.013 RESID 84 (W): H 8.939 8.939 8.045 0.894 RESID 85 (L): N 117.918 117.918 116.735 1.183 RESID 85 (L): HA 3.760 3.760 4.060 -0.300 RESID 85 (L): CA 57.998 57.998 57.255 0.743 RESID 85 (L): CB 41.329 41.329 40.657 0.672 RESID 85 (L): H 8.723 8.723 8.021 0.702 RESID 86 (S): N 114.182 114.182 115.436 -1.254 RESID 86 (S): HA 4.187 4.187 4.134 0.053 RESID 86 (S): CA 61.997 61.997 61.551 0.446 RESID 86 (S): CB 62.984 62.984 63.178 -0.194 RESID 86 (S): H 8.067 8.067 8.099 -0.032 RESID 87 (L): N 125.441 125.441 122.237 3.204 RESID 87 (L): HA 4.210 4.210 4.127 0.083 RESID 87 (L): CA 58.937 58.937 58.169 0.768 RESID 87 (L): CB 42.579 42.579 41.554 1.025 RESID 87 (L): H 8.300 8.300 8.322 -0.022 RESID 88 (V): N 116.784 116.784 116.403 0.381 RESID 88 (V): HA 3.066 3.066 3.754 -0.688 RESID 88 (V): CA 66.385 66.385 66.566 -0.180 RESID 88 (V): CB 30.764 30.764 30.604 0.160 RESID 88 (V): H 8.468 8.468 7.865 0.603 RESID 89 (K): N 118.569 118.569 119.683 -1.114 RESID 89 (K): HA 4.025 4.025 4.309 -0.284 RESID 89 (K): CA 59.476 59.476 58.508 0.968 RESID 89 (K): CB 32.856 32.856 32.182 0.674 RESID 89 (K): H 7.652 7.652 8.493 -0.841 RESID 90 (A): N 119.043 119.043 121.719 -2.676 RESID 90 (A): HA 4.151 4.151 4.315 -0.164 RESID 90 (A): CA 55.045 55.045 53.857 1.188 RESID 90 (A): CB 18.454 18.454 19.716 -1.262 RESID 90 (A): H 7.616 7.616 8.047 -0.431 RESID 91 (K): N 117.654 117.654 120.328 -2.674 RESID 91 (K): HA 3.937 3.937 3.954 -0.017 RESID 91 (K): CA 57.754 57.754 59.094 -1.340 RESID 91 (K): CB 30.163 30.163 31.918 -1.755 RESID 91 (K): H 8.658 8.658 8.616 0.042 RESID 92 (F): N 113.471 113.471 118.703 -5.232 RESID 92 (F): HA 4.619 4.619 4.463 0.156 RESID 92 (F): CA 58.595 58.595 58.857 -0.262 RESID 92 (F): CB 37.684 37.684 39.105 -1.421 RESID 92 (F): H 7.472 7.472 8.280 -0.808 RESID 93 (C): N 117.138 117.138 118.697 -1.559 RESID 93 (C): HA 4.363 4.363 3.756 0.607 RESID 93 (C): CA 61.964 61.964 59.816 2.148 RESID 93 (C): CB 27.478 27.478 27.615 -0.137 RESID 93 (C): H 7.562 7.562 7.658 -0.096 RESID 94 (E): N 118.594 118.594 119.860 -1.266 RESID 94 (E): HA 4.127 4.127 4.322 -0.195 RESID 94 (E): CA 58.041 58.041 56.618 1.423 RESID 94 (E): CB 30.073 30.073 30.385 -0.312 RESID 94 (E): H 8.236 8.236 8.372 -0.136 RESID 95 (A): N 121.081 121.081 123.306 -2.225 RESID 95 (A): HA 4.877 4.877 4.748 0.129 RESID 95 (A): CA 49.369 49.369 49.226 0.143 RESID 95 (A): CB 18.124 18.124 20.490 -2.366 RESID 95 (A): H 7.898 7.898 7.909 -0.011 RESID 96 (P): HA 4.823 4.823 4.402 0.421 RESID 96 (P): CA 63.967 63.967 63.397 0.570 RESID 96 (P): CB 31.556 31.556 30.475 1.081 RESID 97 (G): N 113.478 113.478 113.047 0.431 RESID 97 (G): CA 45.699 45.699 45.858 -0.159 RESID 97 (G): H 9.198 9.198 8.291 0.907 RESID 98 (S): N 115.643 115.643 114.404 1.239 RESID 98 (S): HA 4.560 4.560 4.245 0.315 RESID 98 (S): CA 58.923 58.923 60.345 -1.422 RESID 98 (S): CB 64.427 64.427 64.376 0.051 RESID 98 (S): H 8.066 8.066 8.004 0.062 RESID 99 (C): N 115.484 115.484 116.944 -1.460 RESID 99 (C): HA 5.397 5.397 4.927 0.470 RESID 99 (C): CA 55.787 55.787 57.897 -2.110 RESID 99 (C): CB 29.985 29.985 31.773 -1.788 RESID 99 (C): H 7.532 7.532 7.951 -0.419 RESID 100 (V): N 128.065 128.065 118.323 9.742 RESID 100 (V): HA 4.308 4.308 4.253 0.055 RESID 100 (V): CA 61.631 61.631 59.537 2.094 RESID 100 (V): CB 34.384 34.384 31.791 2.593 RESID 100 (V): H 8.392 8.392 8.053 0.339 RESID 101 (A): N 130.346 130.346 130.805 -0.459 RESID 101 (A): HA 5.760 5.760 4.895 0.865 RESID 101 (A): CA 50.101 50.101 51.298 -1.197 RESID 101 (A): CB 21.118 21.118 19.353 1.765 RESID 101 (A): H 8.882 8.882 8.163 0.719 RESID 102 (V): N 120.866 120.866 119.428 1.438 RESID 102 (V): HA 5.623 5.623 4.647 0.976 RESID 102 (V): CA 58.795 58.795 59.688 -0.894 RESID 102 (V): CB 35.140 35.140 35.803 -0.663 RESID 102 (V): H 9.359 9.359 8.843 0.516 RESID 103 (H): N 120.019 120.019 123.143 -3.124 RESID 103 (H): HA 4.783 4.783 4.871 -0.088 RESID 103 (H): CA 55.292 55.292 56.498 -1.206 RESID 103 (H): CB 33.032 33.032 30.691 2.341 RESID 103 (H): H 8.749 8.749 8.488 0.261 RESID 104 (C): N 118.175 118.175 123.250 -5.075 RESID 104 (C): HA 4.697 4.697 4.871 -0.174 RESID 104 (C): CA 56.265 56.265 56.860 -0.595 RESID 104 (C): CB 33.179 33.179 30.857 2.322 RESID 104 (C): H 8.428 8.428 8.374 0.054 RESID 105 (V): N 125.962 125.962 121.454 4.508 RESID 105 (V): HA 4.219 4.219 4.314 -0.095 RESID 105 (V): CA 66.483 66.483 62.448 4.035 RESID 105 (V): CB 32.383 32.383 32.808 -0.425 RESID 105 (V): H 8.422 8.422 8.376 0.046 RESID 106 (A): N 123.180 123.180 121.829 1.351 RESID 106 (A): HA 4.695 4.695 3.858 0.837 RESID 106 (A): CA 52.862 52.862 54.016 -1.154 RESID 106 (A): CB 20.123 20.123 18.783 1.340 RESID 106 (A): H 9.997 9.997 8.428 1.569 RESID 107 (G): N 109.076 109.076 105.076 4.000 RESID 107 (G): CA 46.619 46.619 44.965 1.654 RESID 107 (G): H 8.019 8.019 7.709 0.310 RESID 108 (L): N 117.413 117.413 123.163 -5.750 RESID 108 (L): HA 4.464 4.464 3.735 0.729 RESID 108 (L): CA 55.782 55.782 57.163 -1.381 RESID 108 (L): CB 45.820 45.820 41.036 4.784 RESID 108 (L): H 7.598 7.598 8.416 -0.818 RESID 109 (G): N 111.143 111.143 105.171 5.972 RESID 109 (G): CA 47.641 47.641 45.986 1.655 RESID 109 (G): H 10.576 10.576 8.228 2.348 RESID 110 (R): N 127.464 127.464 122.957 4.507 RESID 110 (R): HA 3.555 3.555 3.879 -0.324 RESID 110 (R): CA 60.426 60.426 59.482 0.944 RESID 110 (R): CB 32.183 32.183 29.719 2.464 RESID 110 (R): H 10.234 10.234 8.557 1.677 RESID 112 (P): HA 3.884 3.884 4.260 -0.376 RESID 112 (P): CA 66.532 66.532 65.392 1.140 RESID 112 (P): CB 30.909 30.909 31.615 -0.706 RESID 113 (V): N 116.720 116.720 120.316 -3.596 RESID 113 (V): HA 3.560 3.560 3.559 0.001 RESID 113 (V): CA 66.730 66.730 66.984 -0.254 RESID 113 (V): CB 30.523 30.523 31.672 -1.149 RESID 113 (V): H 8.340 8.340 8.423 -0.083 RESID 114 (L): N 119.045 119.045 119.592 -0.547 RESID 114 (L): HA 3.658 3.658 4.316 -0.658 RESID 114 (L): CA 58.030 58.030 57.897 0.133 RESID 114 (L): CB 38.799 38.799 40.919 -2.120 RESID 114 (L): H 6.990 6.990 8.435 -1.445 RESID 115 (V): N 120.270 120.270 116.150 4.120 RESID 115 (V): HA 3.043 3.043 3.741 -0.698 RESID 115 (V): CA 67.509 67.509 66.637 0.872 RESID 115 (V): CB 30.787 30.787 31.294 -0.507 RESID 115 (V): H 7.188 7.188 7.830 -0.642 RESID 116 (A): N 121.280 121.280 122.802 -1.522 RESID 116 (A): HA 3.761 3.761 3.976 -0.215 RESID 116 (A): CA 55.857 55.857 55.245 0.612 RESID 116 (A): CB 17.868 17.868 18.231 -0.363 RESID 116 (A): H 8.649 8.649 7.790 0.859 RESID 117 (L): N 116.557 116.557 120.264 -3.707 RESID 117 (L): HA 3.768 3.768 3.910 -0.142 RESID 117 (L): CA 58.360 58.360 57.719 0.641 RESID 117 (L): CB 43.067 43.067 40.802 2.265 RESID 117 (L): H 8.048 8.048 7.518 0.530 RESID 118 (A): N 119.916 119.916 119.994 -0.078 RESID 118 (A): HA 4.069 4.069 3.478 0.591 RESID 118 (A): CA 55.364 55.364 54.189 1.175 RESID 118 (A): CB 18.627 18.627 17.420 1.207 RESID 118 (A): H 7.691 7.691 6.630 1.061 RESID 119 (L): N 116.962 116.962 119.419 -2.457 RESID 119 (L): HA 3.875 3.875 4.031 -0.156 RESID 119 (L): CA 58.425 58.425 57.501 0.924 RESID 119 (L): CB 39.785 39.785 41.693 -1.908 RESID 119 (L): H 7.988 7.988 7.602 0.386 RESID 120 (I): N 123.209 123.209 119.437 3.772 RESID 120 (I): HA 4.749 4.749 4.101 0.648 RESID 120 (I): CA 64.104 64.104 63.957 0.147 RESID 120 (I): CB 39.242 39.242 37.953 1.289 RESID 120 (I): H 8.643 8.643 7.958 0.685 RESID 121 (E): N 121.219 121.219 117.605 3.614 RESID 121 (E): HA 4.508 4.508 4.163 0.345 RESID 121 (E): CA 59.139 59.139 57.929 1.210 RESID 121 (E): CB 29.233 29.233 28.794 0.439 RESID 121 (E): H 8.680 8.680 7.795 0.885 RESID 122 (S): N 114.306 114.306 113.358 0.948 RESID 122 (S): HA 4.783 4.783 4.334 0.449 RESID 122 (S): CA 58.581 58.581 58.359 0.222 RESID 122 (S): CB 64.656 64.656 64.078 0.578 RESID 122 (S): H 7.834 7.834 7.583 0.251 RESID 123 (G): N 108.666 108.666 108.935 -0.269 RESID 123 (G): CA 45.080 45.080 44.668 0.412 RESID 123 (G): H 7.902 7.902 7.585 0.317 RESID 124 (M): N 123.358 123.358 120.132 3.226 RESID 124 (M): HA 4.258 4.258 4.692 -0.434 RESID 124 (M): CA 56.698 56.698 53.479 3.219 RESID 124 (M): CB 34.104 34.104 36.578 -2.474 RESID 124 (M): H 7.970 7.970 7.404 0.566 RESID 125 (K): N 125.848 125.848 124.388 1.460 RESID 125 (K): HA 4.294 4.294 4.394 -0.101 RESID 125 (K): CA 56.909 56.909 56.587 0.322 RESID 125 (K): CB 32.737 32.737 32.365 0.372 RESID 125 (K): H 8.903 8.903 8.531 0.372 RESID 126 (Y): N 124.016 124.016 127.743 -3.727 RESID 126 (Y): HA 4.060 4.060 3.925 0.135 RESID 126 (Y): CA 61.734 61.734 63.303 -1.569 RESID 126 (Y): CB 37.942 37.942 38.211 -0.269 RESID 126 (Y): H 9.242 9.242 9.185 0.057 RESID 127 (E): N 119.702 119.702 118.062 1.640 RESID 127 (E): HA 3.393 3.393 3.921 -0.528 RESID 127 (E): CA 60.215 60.215 60.604 -0.389 RESID 127 (E): CB 28.985 28.985 28.805 0.180 RESID 127 (E): H 9.102 9.102 8.956 0.146 RESID 128 (D): N 118.661 118.661 119.074 -0.413 RESID 128 (D): HA 4.411 4.411 4.428 -0.017 RESID 128 (D): CA 56.574 56.574 56.935 -0.361 RESID 128 (D): CB 40.106 40.106 40.447 -0.341 RESID 128 (D): H 6.782 6.782 8.209 -1.427 RESID 129 (A): N 125.068 125.068 122.604 2.464 RESID 129 (A): HA 4.227 4.227 4.015 0.212 RESID 129 (A): CA 55.412 55.412 55.152 0.260 RESID 129 (A): CB 18.312 18.312 18.362 -0.050 RESID 129 (A): H 8.365 8.365 8.401 -0.036 RESID 130 (I): N 115.533 115.533 119.237 -3.704 RESID 130 (I): HA 3.491 3.491 3.508 -0.017 RESID 130 (I): CA 64.116 64.116 62.529 1.587 RESID 130 (I): CB 36.786 36.786 36.143 0.643 RESID 130 (I): H 8.044 8.044 8.468 -0.424 RESID 131 (Q): N 118.503 118.503 118.082 0.421 RESID 131 (Q): HA 4.016 4.016 3.995 0.021 RESID 131 (Q): CA 58.791 58.791 58.424 0.367 RESID 131 (Q): CB 28.439 28.439 27.922 0.517 RESID 131 (Q): H 7.426 7.426 7.797 -0.371 RESID 132 (F): N 120.679 120.679 121.341 -0.662 RESID 132 (F): HA 4.323 4.323 4.262 0.061 RESID 132 (F): CA 60.175 60.175 60.196 -0.021 RESID 132 (F): CB 39.850 39.850 39.069 0.781 RESID 132 (F): H 8.416 8.416 7.623 0.793 RESID 133 (I): N 116.466 116.466 115.784 0.682 RESID 133 (I): HA 3.489 3.489 3.562 -0.073 RESID 133 (I): CA 63.997 63.997 63.992 0.005 RESID 133 (I): CB 37.561 37.561 37.779 -0.218 RESID 133 (I): H 7.964 7.964 7.826 0.138 RESID 134 (R): N 119.204 119.204 121.180 -1.976 RESID 134 (R): HA 4.322 4.322 4.480 -0.158 RESID 134 (R): CA 59.160 59.160 58.172 0.988 RESID 134 (R): CB 30.212 30.212 31.045 -0.833 RESID 134 (R): H 8.449 8.449 8.424 0.025 RESID 135 (Q): N 117.511 117.511 118.400 -0.889 RESID 135 (Q): HA 4.037 4.037 4.230 -0.193 RESID 135 (Q): CA 58.337 58.337 58.177 0.160 RESID 135 (Q): CB 28.439 28.439 28.829 -0.391 RESID 135 (Q): H 7.829 7.829 7.926 -0.097 RESID 136 (K): N 116.364 116.364 117.770 -1.406 RESID 136 (K): HA 4.294 4.294 4.314 -0.020 RESID 136 (K): CA 56.209 56.209 56.198 0.011 RESID 136 (K): CB 32.979 32.979 32.099 0.880 RESID 136 (K): H 7.280 7.280 7.806 -0.526 RESID 139 (G): CA 44.845 44.845 45.392 -0.547 RESID 140 (A): N 121.841 121.841 129.271 -7.430 RESID 140 (A): HA 4.356 4.356 4.159 0.197 RESID 140 (A): CA 53.327 53.327 54.277 -0.950 RESID 140 (A): CB 19.574 19.574 19.519 0.055 RESID 140 (A): H 7.553 7.553 8.289 -0.736 RESID 141 (I): N 113.228 113.228 117.543 -4.315 RESID 141 (I): HA 3.338 3.338 4.041 -0.703 RESID 141 (I): CA 65.889 65.889 60.696 5.193 RESID 141 (I): CB 34.188 34.188 38.290 -4.102 RESID 141 (I): H 8.744 8.744 8.127 0.617 RESID 142 (N): N 126.808 126.808 118.336 8.472 RESID 142 (N): HA 4.723 4.723 4.400 0.323 RESID 142 (N): CA 52.083 52.083 55.260 -3.177 RESID 142 (N): CB 37.930 37.930 38.488 -0.558 RESID 142 (N): H 8.538 8.538 8.203 0.335 RESID 144 (K): HA 4.167 4.167 3.984 0.183 RESID 145 (Q): N 120.931 120.931 117.995 2.936 RESID 145 (Q): HA 3.735 3.735 4.196 -0.461 RESID 145 (Q): CA 58.835 58.835 58.362 0.473 RESID 145 (Q): CB 27.803 27.803 27.777 0.026 RESID 145 (Q): H 8.737 8.737 8.232 0.505 RESID 146 (L): N 122.433 122.433 120.157 2.276 RESID 146 (L): HA 3.975 3.975 4.476 -0.500 RESID 146 (L): CA 59.013 59.013 58.058 0.955 RESID 146 (L): CB 41.796 41.796 41.586 0.210 RESID 146 (L): H 8.917 8.917 8.070 0.847 RESID 147 (T): N 115.378 115.378 112.057 3.321 RESID 147 (T): HA 3.936 3.936 3.940 -0.004 RESID 147 (T): CA 66.512 66.512 65.625 0.887 RESID 147 (T): CB 68.865 68.865 68.908 -0.043 RESID 147 (T): H 7.948 7.948 7.789 0.159 RESID 148 (Y): N 120.402 120.402 123.392 -2.990 RESID 148 (Y): HA 4.082 4.082 4.127 -0.045 RESID 148 (Y): CA 61.195 61.195 60.935 0.260 RESID 148 (Y): CB 37.977 37.977 38.072 -0.095 RESID 148 (Y): H 7.366 7.366 7.941 -0.575 RESID 149 (L): N 119.957 119.957 118.106 1.851 RESID 149 (L): HA 3.728 3.728 3.355 0.373 RESID 149 (L): CA 57.541 57.541 55.865 1.676 RESID 149 (L): CB 42.563 42.563 39.741 2.822 RESID 149 (L): H 7.968 7.968 7.321 0.647 RESID 150 (E): N 120.132 120.132 117.994 2.138 RESID 150 (E): HA 2.383 2.383 3.941 -1.558 RESID 150 (E): CA 58.462 58.462 58.748 -0.286 RESID 150 (E): CB 29.581 29.581 29.618 -0.037 RESID 150 (E): H 8.305 8.305 7.335 0.970 RESID 151 (K): N 114.600 114.600 115.478 -0.878 RESID 151 (K): HA 4.071 4.071 4.243 -0.172 RESID 151 (K): CA 55.632 55.632 56.320 -0.688 RESID 151 (K): CB 32.947 32.947 34.358 -1.411 RESID 151 (K): H 7.106 7.106 7.366 -0.260 RESID 152 (Y): N 123.664 123.664 122.399 1.265 RESID 152 (Y): HA 3.775 3.775 4.256 -0.481 RESID 152 (Y): CA 59.659 59.659 58.691 0.968 RESID 152 (Y): CB 38.245 38.245 39.199 -0.954 RESID 152 (Y): H 7.187 7.187 7.612 -0.425 RESID 153 (R): N 130.321 130.321 124.699 5.622 RESID 153 (R): HA 4.765 4.765 4.645 0.120 RESID 153 (R): CA 51.513 51.513 52.156 -0.643 RESID 153 (R): CB 30.180 30.180 31.338 -1.158 RESID 153 (R): H 7.760 7.760 7.796 -0.036 RESID 154 (P): HA 4.640 4.640 4.690 -0.050 RESID 154 (P): CA 62.055 62.055 62.650 -0.595 RESID 154 (P): CB 33.603 33.603 32.917 0.686 RESID 155 (K): N 122.066 122.066 123.274 -1.208 RESID 155 (K): HA 4.438 4.438 4.177 0.261 RESID 155 (K): CA 55.923 55.923 56.649 -0.726 RESID 155 (K): CB 33.443 33.443 32.461 0.982 RESID 155 (K): H 9.586 9.586 8.620 0.966 RESID 156 (Q): N 117.702 117.702 115.359 2.343 RESID 156 (Q): HA 4.366 4.366 4.230 0.136 RESID 156 (Q): CA 56.549 56.549 56.760 -0.210 RESID 156 (Q): CB 26.728 26.728 26.609 0.119 RESID 156 (Q): H 8.334 8.334 8.041 0.293 RESID 157 (R): N 117.466 117.466 121.119 -3.653 RESID 157 (R): HA 4.155 4.155 4.461 -0.306 RESID 157 (R): CA 58.022 58.022 57.376 0.646 RESID 157 (R): CB 30.769 30.769 31.286 -0.517 RESID 157 (R): H 8.983 8.983 8.512 0.471 RESID 158 (L): N 117.973 117.973 118.281 -0.308 RESID 158 (L): HA 4.629 4.629 4.433 0.196 RESID 158 (L): CA 53.469 53.469 55.554 -2.085 RESID 158 (L): CB 41.505 41.505 42.459 -0.954 RESID 158 (L): H 8.123 8.123 8.053 0.070 RESID 161 (K): HA 4.113 4.113 4.069 0.044 RESID 161 (K): CA 56.487 56.487 56.398 0.090 RESID 161 (K): CB 33.174 33.174 33.251 -0.077 RESID 161 (K): H 7.856 7.856 8.339 -0.483 N HA C CA CB H RESID 8 (A): -0.369 -0.260 ----- 1.178 -0.948 0.133 RESID 9 (P): ----- 0.302 ----- 0.184 -0.292 ----- RESID 10 (V): -0.932 -0.021 ----- -0.590 0.185 0.041 RESID 11 (E): 0.304 -0.020 ----- 0.009 0.473 -0.087 RESID 12 (V): -0.392 -0.147 ----- 1.137 0.167 0.504 RESID 13 (S): -1.464 0.516 ----- -2.140 1.007 0.630 RESID 14 (Y): -2.034 -0.014 ----- -0.086 0.977 -0.522 RESID 15 (K): 6.121 -0.654 ----- -0.376 -2.587 0.064 RESID 16 (H): 5.507 -0.227 ----- 0.995 -1.153 0.543 RESID 17 (M): 3.217 -2.623 ----- 0.990 -0.068 0.465 RESID 18 (R): 1.828 -0.344 ----- 0.283 -0.081 -2.678 RESID 19 (F): 0.009 0.828 ----- -0.650 -0.451 0.038 RESID 20 (L): 1.430 -0.177 ----- -1.444 1.752 -0.667 RESID 21 (I): 3.462 -0.134 ----- 2.207 0.385 0.099 RESID 25 (P): ----- -0.045 ----- -2.048 0.318 ----- RESID 26 (T): 19.198 ----- ----- ----- ----- -0.706 RESID 28 (A): ----- 0.195 ----- 0.756 0.114 ----- RESID 29 (T): -6.301 0.571 ----- -1.592 -0.141 0.118 RESID 30 (L): 3.432 -0.031 ----- 0.380 1.552 -0.787 RESID 31 (S): -2.587 ----- ----- ----- ----- -1.389 RESID 32 (T): 0.954 -0.188 ----- -0.701 -0.260 -0.460 RESID 33 (F): 0.864 0.306 ----- -0.055 1.300 -0.427 RESID 34 (I): 0.001 0.293 ----- 1.843 -5.795 -0.224 RESID 35 (E): 0.528 -0.000 ----- 0.294 0.393 -0.222 RESID 36 (D): 0.531 0.073 ----- 0.596 -0.634 0.200 RESID 37 (L): 2.817 -0.472 ----- 0.764 -1.160 0.542 RESID 38 (K): -1.854 0.015 ----- -0.076 -0.473 0.536 RESID 39 (K): 4.346 0.044 ----- 0.648 0.276 -0.068 RESID 40 (Y): -5.128 0.064 ----- -0.121 1.354 -0.381 RESID 41 (G): 5.546 ----- ----- 1.801 ----- 0.554 RESID 42 (A): 0.540 0.242 ----- 0.105 -0.269 0.405 RESID 43 (T): -6.732 -0.024 ----- 0.243 0.974 -0.365 RESID 44 (T): 1.156 0.494 ----- 0.266 -0.123 0.271 RESID 45 (V): 3.352 0.266 ----- -0.908 2.178 0.359 RESID 46 (V): 6.705 0.008 ----- -0.072 2.224 0.345 RESID 47 (R): 10.818 0.276 ----- -1.225 0.807 1.289 RESID 49 (C): ----- -0.758 ----- -1.299 11.807 ----- RESID 50 (E): -5.614 -0.141 ----- -0.077 2.053 0.085 RESID 51 (V): 4.665 -0.687 ----- 1.816 0.087 0.503 RESID 52 (T): 3.358 0.152 ----- -0.288 0.211 0.895 RESID 53 (Y): -5.288 -0.023 ----- -1.813 -0.297 -0.700 RESID 54 (D): -4.704 0.243 ----- -1.506 -0.494 0.871 RESID 55 (K): -0.021 0.310 ----- 1.043 1.633 0.362 RESID 56 (T): 2.931 -0.478 ----- 5.482 -1.750 0.176 RESID 57 (P): ----- -0.095 ----- -0.019 -0.004 ----- RESID 58 (L): -1.436 0.082 ----- 1.347 -0.037 -1.465 RESID 59 (E): 0.203 0.367 ----- -0.221 0.042 -0.561 RESID 60 (K): 0.505 -0.029 ----- 0.574 0.249 0.545 RESID 61 (D): 2.421 0.302 ----- -0.989 0.812 -0.411 RESID 62 (G): -2.111 ----- ----- 0.151 ----- 0.103 RESID 63 (I): 2.897 0.301 ----- -1.224 -0.131 0.194 RESID 64 (T): -1.861 0.198 ----- -0.329 1.843 -0.612 RESID 65 (V): 0.241 1.104 ----- -1.477 1.495 0.555 RESID 66 (V): -0.041 0.010 ----- -0.372 1.759 1.197 RESID 67 (D): 1.993 0.528 ----- 2.284 2.006 0.720 RESID 68 (W): 4.326 0.603 ----- -2.635 -2.096 0.679 RESID 69 (P): ----- -0.611 ----- -0.126 1.447 ----- RESID 70 (F): -6.695 0.335 ----- -2.733 0.250 -1.352 RESID 71 (D): 3.002 -0.559 ----- 2.130 -0.087 0.309 RESID 73 (G): ----- ----- ----- ----- ----- 0.171 RESID 74 (A): -0.038 0.609 ----- -1.987 3.255 -0.190 RESID 75 (P): ----- ----- ----- ----- 0.311 ----- RESID 79 (K): -2.232 -0.530 ----- 1.706 -1.014 0.971 RESID 80 (V): -3.470 -0.185 ----- -0.991 0.027 -1.521 RESID 81 (V): 3.558 -0.439 ----- 2.330 1.002 -0.622 RESID 82 (E): -1.551 -0.006 ----- -0.020 0.548 -0.076 RESID 83 (D): 1.533 0.004 ----- 0.867 -1.319 0.736 RESID 84 (W): 2.599 0.696 ----- -0.854 0.013 0.894 RESID 85 (L): 1.183 -0.300 ----- 0.743 0.672 0.702 RESID 86 (S): -1.254 0.053 ----- 0.446 -0.194 -0.032 RESID 87 (L): 3.204 0.083 ----- 0.768 1.025 -0.022 RESID 88 (V): 0.381 -0.688 ----- -0.180 0.160 0.603 RESID 89 (K): -1.114 -0.284 ----- 0.968 0.674 -0.841 RESID 90 (A): -2.676 -0.164 ----- 1.188 -1.262 -0.431 RESID 91 (K): -2.674 -0.017 ----- -1.340 -1.755 0.042 RESID 92 (F): -5.232 0.156 ----- -0.262 -1.421 -0.808 RESID 93 (C): -1.559 0.607 ----- 2.148 -0.137 -0.096 RESID 94 (E): -1.266 -0.195 ----- 1.423 -0.312 -0.136 RESID 95 (A): -2.225 0.129 ----- 0.143 -2.366 -0.011 RESID 96 (P): ----- 0.421 ----- 0.570 1.081 ----- RESID 97 (G): 0.431 ----- ----- -0.159 ----- 0.907 RESID 98 (S): 1.239 0.315 ----- -1.422 0.051 0.062 RESID 99 (C): -1.460 0.470 ----- -2.110 -1.788 -0.419 RESID 100 (V): 9.742 0.055 ----- 2.094 2.593 0.339 RESID 101 (A): -0.459 0.865 ----- -1.197 1.765 0.719 RESID 102 (V): 1.438 0.976 ----- -0.894 -0.663 0.516 RESID 103 (H): -3.124 -0.088 ----- -1.206 2.341 0.261 RESID 104 (C): -5.075 -0.174 ----- -0.595 2.322 0.054 RESID 105 (V): 4.508 -0.095 ----- 4.035 -0.425 0.046 RESID 106 (A): 1.351 0.837 ----- -1.154 1.340 1.569 RESID 107 (G): 4.000 ----- ----- 1.654 ----- 0.310 RESID 108 (L): -5.750 0.729 ----- -1.381 4.784 -0.818 RESID 109 (G): 5.972 ----- ----- 1.655 ----- 2.348 RESID 110 (R): 4.507 -0.324 ----- 0.944 2.464 1.677 RESID 112 (P): ----- -0.376 ----- 1.140 -0.706 ----- RESID 113 (V): -3.596 0.001 ----- -0.254 -1.149 -0.083 RESID 114 (L): -0.547 -0.658 ----- 0.133 -2.120 -1.445 RESID 115 (V): 4.120 -0.698 ----- 0.872 -0.507 -0.642 RESID 116 (A): -1.522 -0.215 ----- 0.612 -0.363 0.859 RESID 117 (L): -3.707 -0.142 ----- 0.641 2.265 0.530 RESID 118 (A): -0.078 0.591 ----- 1.175 1.207 1.061 RESID 119 (L): -2.457 -0.156 ----- 0.924 -1.908 0.386 RESID 120 (I): 3.772 0.648 ----- 0.147 1.289 0.685 RESID 121 (E): 3.614 0.345 ----- 1.210 0.439 0.885 RESID 122 (S): 0.948 0.449 ----- 0.222 0.578 0.251 RESID 123 (G): -0.269 ----- ----- 0.412 ----- 0.317 RESID 124 (M): 3.226 -0.434 ----- 3.219 -2.474 0.566 RESID 125 (K): 1.460 -0.101 ----- 0.322 0.372 0.372 RESID 126 (Y): -3.727 0.135 ----- -1.569 -0.269 0.057 RESID 127 (E): 1.640 -0.528 ----- -0.389 0.180 0.146 RESID 128 (D): -0.413 -0.017 ----- -0.361 -0.341 -1.427 RESID 129 (A): 2.464 0.212 ----- 0.260 -0.050 -0.036 RESID 130 (I): -3.704 -0.017 ----- 1.587 0.643 -0.424 RESID 131 (Q): 0.421 0.021 ----- 0.367 0.517 -0.371 RESID 132 (F): -0.662 0.061 ----- -0.021 0.781 0.793 RESID 133 (I): 0.682 -0.073 ----- 0.005 -0.218 0.138 RESID 134 (R): -1.976 -0.158 ----- 0.988 -0.833 0.025 RESID 135 (Q): -0.889 -0.193 ----- 0.160 -0.391 -0.097 RESID 136 (K): -1.406 -0.020 ----- 0.011 0.880 -0.526 RESID 139 (G): ----- ----- ----- -0.547 ----- ----- RESID 140 (A): -7.430 0.197 ----- -0.950 0.055 -0.736 RESID 141 (I): -4.315 -0.703 ----- 5.193 -4.102 0.617 RESID 142 (N): 8.472 0.323 ----- -3.177 -0.558 0.335 RESID 144 (K): ----- 0.183 ----- ----- ----- ----- RESID 145 (Q): 2.936 -0.461 ----- 0.473 0.026 0.505 RESID 146 (L): 2.276 -0.500 ----- 0.955 0.210 0.847 RESID 147 (T): 3.321 -0.004 ----- 0.887 -0.043 0.159 RESID 148 (Y): -2.990 -0.045 ----- 0.260 -0.095 -0.575 RESID 149 (L): 1.851 0.373 ----- 1.676 2.822 0.647 RESID 150 (E): 2.138 -1.558 ----- -0.286 -0.037 0.970 RESID 151 (K): -0.878 -0.172 ----- -0.688 -1.411 -0.260 RESID 152 (Y): 1.265 -0.481 ----- 0.968 -0.954 -0.425 RESID 153 (R): 5.622 0.120 ----- -0.643 -1.158 -0.036 RESID 154 (P): ----- -0.050 ----- -0.595 0.686 ----- RESID 155 (K): -1.208 0.261 ----- -0.726 0.982 0.966 RESID 156 (Q): 2.343 0.136 ----- -0.210 0.119 0.293 RESID 157 (R): -3.653 -0.306 ----- 0.646 -0.517 0.471 RESID 158 (L): -0.308 0.196 ----- -2.085 -0.954 0.070 RESID 161 (K): ----- 0.044 ----- 0.090 -0.077 -0.483 DATA CS_STAT_INFO N RMS: 3.809 ppm Count: 125 Average Difference: -0.520 +/- 3.788 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 145 Average Difference: -0.045 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 135 Average Difference: -0.172 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.727 ppm Count: 129 Average Difference: -0.221 +/- 1.720 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 127 Average Difference: -0.099 +/- 0.700 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.358 -0.011 RESID 7 (P): CA 62.538 62.538 62.739 -0.201 RESID 7 (P): CB 31.792 31.792 32.358 -0.565 RESID 8 (A): N 126.708 126.708 126.513 0.195 RESID 8 (A): HA 4.611 4.611 4.839 -0.228 RESID 8 (A): CA 50.308 50.308 49.533 0.775 RESID 8 (A): CB 18.205 18.205 19.318 -1.113 RESID 8 (A): H 8.399 8.399 8.245 0.154 RESID 9 (P): HA 4.651 4.651 4.359 0.291 RESID 9 (P): CA 62.583 62.583 62.349 0.235 RESID 9 (P): CB 32.511 32.511 32.760 -0.249 RESID 10 (V): N 118.581 118.581 119.615 -1.034 RESID 10 (V): HA 4.301 4.301 4.294 0.007 RESID 10 (V): CA 60.833 60.833 61.540 -0.707 RESID 10 (V): CB 34.677 34.677 34.433 0.244 RESID 10 (V): H 8.025 8.025 8.048 -0.023 RESID 11 (E): N 129.673 129.673 129.440 0.233 RESID 11 (E): HA 5.085 5.085 4.980 0.105 RESID 11 (E): CA 54.747 54.747 54.804 -0.057 RESID 11 (E): CB 32.129 32.129 31.285 0.844 RESID 11 (E): H 8.723 8.723 8.826 -0.103 RESID 12 (V): N 127.093 127.093 128.391 -1.298 RESID 12 (V): HA 4.283 4.283 4.487 -0.204 RESID 12 (V): CA 61.596 61.596 60.142 1.454 RESID 12 (V): CB 34.546 34.546 32.972 1.574 RESID 12 (V): H 9.247 9.247 8.576 0.671 RESID 13 (S): N 123.385 123.385 125.429 -2.044 RESID 13 (S): HA 5.302 5.302 4.845 0.457 RESID 13 (S): CA 56.409 56.409 57.992 -1.583 RESID 13 (S): CB 64.981 64.981 63.441 1.540 RESID 13 (S): H 9.001 9.001 8.308 0.693 RESID 14 (Y): N 124.413 124.413 128.196 -3.783 RESID 14 (Y): HA 4.537 4.537 4.552 -0.015 RESID 14 (Y): CA 58.233 58.233 57.618 0.615 RESID 14 (Y): CB 41.579 41.579 39.861 1.718 RESID 14 (Y): H 8.347 8.347 9.026 -0.679 RESID 15 (K): N 125.130 125.130 119.785 5.345 RESID 15 (K): HA 3.399 3.399 3.910 -0.511 RESID 15 (K): CA 58.374 58.374 58.323 0.051 RESID 15 (K): CB 29.894 29.894 31.774 -1.881 RESID 15 (K): H 8.820 8.820 8.250 0.570 RESID 16 (H): N 121.278 121.278 115.816 5.462 RESID 16 (H): HA 4.450 4.450 4.642 -0.192 RESID 16 (H): CA 56.738 56.738 54.897 1.841 RESID 16 (H): CB 30.229 30.229 30.292 -0.063 RESID 16 (H): H 8.784 8.784 8.290 0.494 RESID 17 (M): N 120.113 120.113 114.398 5.715 RESID 17 (M): HA 2.326 2.326 4.823 -2.497 RESID 17 (M): CA 54.714 54.714 55.114 -0.400 RESID 17 (M): CB 34.848 34.848 35.832 -0.984 RESID 17 (M): H 8.106 8.106 7.432 0.674 RESID 18 (R): N 121.252 121.252 120.984 0.268 RESID 18 (R): HA 4.839 4.839 5.372 -0.533 RESID 18 (R): CA 56.794 56.794 56.472 0.322 RESID 18 (R): CB 33.816 33.816 33.421 0.395 RESID 18 (R): H 5.904 5.904 8.600 -2.696 RESID 19 (F): N 121.195 121.195 123.165 -1.970 RESID 19 (F): HA 6.000 6.000 5.425 0.575 RESID 19 (F): CA 55.618 55.618 55.353 0.265 RESID 19 (F): CB 43.616 43.616 42.797 0.819 RESID 19 (F): H 9.178 9.178 9.322 -0.144 RESID 20 (L): N 123.804 123.804 121.639 2.165 RESID 20 (L): HA 5.110 5.110 5.159 -0.049 RESID 20 (L): CA 52.568 52.568 54.028 -1.460 RESID 20 (L): CB 46.883 46.883 44.874 2.009 RESID 20 (L): H 8.601 8.601 9.280 -0.679 RESID 21 (I): N 126.661 126.661 123.591 3.070 RESID 21 (I): HA 5.131 5.131 5.243 -0.112 RESID 21 (I): CA 60.828 60.828 59.110 1.718 RESID 21 (I): CB 38.209 38.209 37.251 0.958 RESID 21 (I): H 9.323 9.323 9.186 0.137 RESID 25 (P): HA 4.329 4.329 4.486 -0.157 RESID 25 (P): CA 61.818 61.818 62.885 -1.067 RESID 25 (P): CB 32.524 32.524 32.619 -0.095 RESID 26 (T): N 131.812 131.812 113.054 18.758 RESID 26 (T): H 6.781 6.781 8.380 -1.599 RESID 28 (A): HA 4.344 4.344 3.970 0.374 RESID 28 (A): CA 54.021 54.021 53.640 0.381 RESID 28 (A): CB 19.183 19.183 18.665 0.518 RESID 29 (T): N 104.375 104.375 112.080 -7.705 RESID 29 (T): HA 4.847 4.847 4.167 0.680 RESID 29 (T): CA 60.370 60.370 61.972 -1.602 RESID 29 (T): CB 69.135 69.135 69.703 -0.568 RESID 29 (T): H 7.642 7.642 7.212 0.430 RESID 30 (L): N 124.383 124.383 120.058 4.325 RESID 30 (L): HA 4.013 4.013 4.035 -0.022 RESID 30 (L): CA 57.711 57.711 55.521 2.190 RESID 30 (L): CB 42.354 42.354 41.204 1.150 RESID 30 (L): H 7.356 7.356 7.610 -0.254 RESID 31 (S): N 111.792 111.792 116.421 -4.629 RESID 31 (S): H 6.915 6.915 8.425 -1.510 RESID 32 (T): N 116.374 116.374 116.547 -0.173 RESID 32 (T): HA 4.109 4.109 4.260 -0.151 RESID 32 (T): CA 65.142 65.142 64.859 0.283 RESID 32 (T): CB 68.628 68.628 68.596 0.032 RESID 32 (T): H 7.589 7.589 7.871 -0.282 RESID 33 (F): N 124.790 124.790 120.860 3.930 RESID 33 (F): HA 4.475 4.475 4.488 -0.013 RESID 33 (F): CA 61.050 61.050 61.013 0.037 RESID 33 (F): CB 39.839 39.839 37.761 2.078 RESID 33 (F): H 7.644 7.644 8.066 -0.422 RESID 34 (I): N 117.776 117.776 117.869 -0.093 RESID 34 (I): HA 3.347 3.347 3.665 -0.318 RESID 34 (I): CA 67.022 67.022 65.371 1.651 RESID 34 (I): CB 31.646 31.646 37.383 -5.737 RESID 34 (I): H 8.535 8.535 7.650 0.885 RESID 35 (E): N 119.202 119.202 119.064 0.138 RESID 35 (E): HA 3.927 3.927 4.025 -0.098 RESID 35 (E): CA 59.746 59.746 59.760 -0.014 RESID 35 (E): CB 29.375 29.375 28.962 0.413 RESID 35 (E): H 7.512 7.512 7.736 -0.224 RESID 36 (D): N 121.117 121.117 120.558 0.559 RESID 36 (D): HA 4.554 4.554 4.511 0.043 RESID 36 (D): CA 57.938 57.938 57.118 0.820 RESID 36 (D): CB 40.119 40.119 40.383 -0.264 RESID 36 (D): H 8.049 8.049 8.228 -0.179 RESID 37 (L): N 119.257 119.257 116.950 2.307 RESID 37 (L): HA 3.753 3.753 4.311 -0.558 RESID 37 (L): CA 58.503 58.503 57.879 0.624 RESID 37 (L): CB 39.960 39.960 41.238 -1.278 RESID 37 (L): H 8.016 8.016 7.960 0.056 RESID 38 (K): N 117.743 117.743 119.955 -2.212 RESID 38 (K): HA 4.098 4.098 4.194 -0.096 RESID 38 (K): CA 59.304 59.304 59.385 -0.081 RESID 38 (K): CB 32.268 32.268 32.847 -0.579 RESID 38 (K): H 8.336 8.336 8.183 0.153 RESID 39 (K): N 122.164 122.164 118.001 4.163 RESID 39 (K): HA 4.156 4.156 4.120 0.036 RESID 39 (K): CA 59.433 59.433 58.867 0.566 RESID 39 (K): CB 32.411 32.411 32.100 0.311 RESID 39 (K): H 8.113 8.113 8.192 -0.079 RESID 40 (Y): N 114.347 114.347 118.749 -4.402 RESID 40 (Y): HA 4.395 4.395 4.388 0.007 RESID 40 (Y): CA 59.650 59.650 59.782 -0.132 RESID 40 (Y): CB 39.696 39.696 38.454 1.242 RESID 40 (Y): H 7.626 7.626 7.835 -0.209 RESID 41 (G): N 109.921 109.921 105.168 4.753 RESID 41 (G): CA 46.766 46.766 45.126 1.641 RESID 41 (G): H 7.878 7.878 7.329 0.549 RESID 42 (A): N 123.757 123.757 122.805 0.952 RESID 42 (A): HA 5.158 5.158 5.110 0.048 RESID 42 (A): CA 51.138 51.138 50.764 0.374 RESID 42 (A): CB 19.909 19.909 21.238 -1.329 RESID 42 (A): H 8.544 8.544 8.339 0.205 RESID 43 (T): N 109.574 109.574 114.324 -4.750 RESID 43 (T): HA 4.479 4.479 4.464 0.015 RESID 43 (T): CA 61.144 61.144 61.076 0.068 RESID 43 (T): CB 69.180 69.180 68.241 0.939 RESID 43 (T): H 7.969 7.969 8.515 -0.546 RESID 44 (T): N 118.101 118.101 116.955 1.146 RESID 44 (T): HA 5.226 5.226 5.005 0.221 RESID 44 (T): CA 62.061 62.061 61.587 0.474 RESID 44 (T): CB 72.595 72.595 72.348 0.247 RESID 44 (T): H 7.458 7.458 7.476 -0.018 RESID 45 (V): N 127.571 127.571 123.939 3.632 RESID 45 (V): HA 4.702 4.702 4.375 0.327 RESID 45 (V): CA 60.504 60.504 59.697 0.807 RESID 45 (V): CB 35.182 35.182 32.362 2.820 RESID 45 (V): H 9.398 9.398 9.077 0.321 RESID 46 (V): N 129.011 129.011 121.303 7.708 RESID 46 (V): HA 4.330 4.330 4.214 0.116 RESID 46 (V): CA 61.517 61.517 61.937 -0.420 RESID 46 (V): CB 32.232 32.232 29.803 2.429 RESID 46 (V): H 9.342 9.342 8.596 0.746 RESID 47 (R): N 129.852 129.852 119.755 10.097 RESID 47 (R): HA 4.295 4.295 4.091 0.204 RESID 47 (R): CA 56.019 56.019 57.336 -1.317 RESID 47 (R): CB 30.817 30.817 30.053 0.764 RESID 47 (R): H 9.037 9.037 8.028 1.009 RESID 49 (C): HA 3.934 3.934 4.800 -0.866 RESID 49 (C): CA 55.688 55.688 57.495 -1.807 RESID 49 (C): CB 41.121 41.121 28.048 13.073 RESID 50 (E): N 114.931 114.931 121.467 -6.536 RESID 50 (E): HA 4.086 4.086 4.241 -0.155 RESID 50 (E): CA 56.300 56.300 56.558 -0.258 RESID 50 (E): CB 29.445 29.445 27.502 1.944 RESID 50 (E): H 8.669 8.669 8.308 0.361 RESID 51 (V): N 122.453 122.453 118.567 3.886 RESID 51 (V): HA 3.421 3.421 4.152 -0.731 RESID 51 (V): CA 64.120 64.120 62.715 1.405 RESID 51 (V): CB 32.030 32.030 32.533 -0.503 RESID 51 (V): H 8.356 8.356 7.848 0.508 RESID 52 (T): N 118.382 118.382 114.508 3.874 RESID 52 (T): HA 4.525 4.525 4.528 -0.003 RESID 52 (T): CA 61.197 61.197 61.418 -0.221 RESID 52 (T): CB 69.429 69.429 69.045 0.384 RESID 52 (T): H 8.936 8.936 8.037 0.899 RESID 53 (Y): N 116.747 116.747 120.116 -3.369 RESID 53 (Y): HA 4.762 4.762 4.795 -0.033 RESID 53 (Y): CA 55.653 55.653 57.183 -1.530 RESID 53 (Y): CB 39.833 39.833 40.385 -0.552 RESID 53 (Y): H 7.040 7.040 7.802 -0.762 RESID 54 (D): N 123.720 123.720 123.809 -0.089 RESID 54 (D): HA 4.508 4.508 4.351 0.157 RESID 54 (D): CA 53.571 53.571 53.177 0.394 RESID 54 (D): CB 41.364 41.364 41.688 -0.324 RESID 54 (D): H 9.280 9.280 8.180 1.100 RESID 55 (K): N 121.455 121.455 123.571 -2.116 RESID 55 (K): HA 4.519 4.519 3.786 0.733 RESID 55 (K): CA 56.944 56.944 56.499 0.445 RESID 55 (K): CB 32.940 32.940 31.150 1.790 RESID 55 (K): H 8.497 8.497 8.144 0.353 RESID 56 (T): N 120.743 120.743 118.436 2.307 RESID 56 (T): HA 4.120 4.120 4.526 -0.406 RESID 56 (T): CA 68.652 68.652 64.147 4.505 RESID 56 (T): CB 66.508 66.508 68.360 -1.852 RESID 56 (T): H 8.701 8.701 8.104 0.597 RESID 57 (P): HA 4.291 4.291 4.454 -0.163 RESID 57 (P): CA 65.833 65.833 65.476 0.357 RESID 57 (P): CB 31.390 31.390 31.314 0.076 RESID 58 (L): N 116.313 116.313 118.320 -2.007 RESID 58 (L): HA 4.054 4.054 4.003 0.051 RESID 58 (L): CA 59.142 59.142 57.670 1.472 RESID 58 (L): CB 40.354 40.354 39.792 0.562 RESID 58 (L): H 7.170 7.170 8.411 -1.241 RESID 59 (E): N 120.470 120.470 119.590 0.880 RESID 59 (E): HA 4.391 4.391 4.027 0.364 RESID 59 (E): CA 59.104 59.104 58.808 0.296 RESID 59 (E): CB 29.326 29.326 29.035 0.291 RESID 59 (E): H 7.794 7.794 8.608 -0.814 RESID 60 (K): N 119.911 119.911 117.767 2.144 RESID 60 (K): HA 4.108 4.108 4.231 -0.123 RESID 60 (K): CA 58.555 58.555 57.063 1.492 RESID 60 (K): CB 32.063 32.063 32.105 -0.042 RESID 60 (K): H 8.246 8.246 7.845 0.401 RESID 61 (D): N 119.142 119.142 117.368 1.774 RESID 61 (D): HA 4.970 4.970 4.711 0.259 RESID 61 (D): CA 53.779 53.779 54.140 -0.361 RESID 61 (D): CB 41.887 41.887 40.765 1.122 RESID 61 (D): H 7.235 7.235 7.554 -0.319 RESID 62 (G): N 105.820 105.820 107.741 -1.921 RESID 62 (G): CA 46.042 46.042 45.890 0.152 RESID 62 (G): H 7.742 7.742 7.534 0.208 RESID 63 (I): N 123.074 123.074 119.885 3.189 RESID 63 (I): HA 4.338 4.338 4.166 0.172 RESID 63 (I): CA 59.530 59.530 60.317 -0.787 RESID 63 (I): CB 38.518 38.518 39.526 -1.008 RESID 63 (I): H 7.870 7.870 7.831 0.039 RESID 64 (T): N 123.510 123.510 123.584 -0.074 RESID 64 (T): HA 4.316 4.316 4.334 -0.018 RESID 64 (T): CA 63.015 63.015 62.447 0.568 RESID 64 (T): CB 70.376 70.376 69.461 0.915 RESID 64 (T): H 8.200 8.200 8.788 -0.588 RESID 65 (V): N 128.299 128.299 128.103 0.196 RESID 65 (V): HA 5.048 5.048 4.005 1.043 RESID 65 (V): CA 61.047 61.047 62.276 -1.229 RESID 65 (V): CB 33.117 33.117 32.480 0.638 RESID 65 (V): H 8.919 8.919 8.696 0.223 RESID 66 (V): N 129.962 129.962 129.580 0.382 RESID 66 (V): HA 3.927 3.927 4.090 -0.163 RESID 66 (V): CA 60.683 60.683 60.296 0.387 RESID 66 (V): CB 33.620 33.620 30.808 2.812 RESID 66 (V): H 9.145 9.145 8.206 0.939 RESID 67 (D): N 126.437 126.437 124.199 2.238 RESID 67 (D): HA 5.319 5.319 4.809 0.510 RESID 67 (D): CA 54.170 54.170 52.546 1.624 RESID 67 (D): CB 43.071 43.071 40.918 2.153 RESID 67 (D): H 8.099 8.099 7.961 0.138 RESID 68 (W): N 125.863 125.863 123.240 2.623 RESID 68 (W): HA 5.540 5.540 5.004 0.536 RESID 68 (W): CA 51.631 51.631 53.383 -1.752 RESID 68 (W): CB 30.303 30.303 30.544 -0.241 RESID 68 (W): H 8.305 8.305 7.732 0.573 RESID 69 (P): HA 3.985 3.985 4.740 -0.755 RESID 69 (P): CA 62.943 62.943 63.023 -0.080 RESID 69 (P): CB 31.544 31.544 30.517 1.027 RESID 70 (F): N 113.153 113.153 119.514 -6.361 RESID 70 (F): HA 4.760 4.760 4.369 0.391 RESID 70 (F): CA 56.067 56.067 58.751 -2.684 RESID 70 (F): CB 39.334 39.334 39.154 0.180 RESID 70 (F): H 7.237 7.237 8.289 -1.052 RESID 71 (D): N 120.632 120.632 120.171 0.461 RESID 71 (D): HA 4.282 4.282 4.537 -0.255 RESID 71 (D): CA 55.907 55.907 54.621 1.286 RESID 71 (D): CB 41.099 41.099 38.742 2.357 RESID 71 (D): H 8.514 8.514 8.032 0.482 RESID 73 (G): H 8.510 8.510 8.043 0.467 RESID 74 (A): N 123.138 123.138 124.024 -0.886 RESID 74 (A): HA 4.840 4.840 4.706 0.134 RESID 74 (A): CA 50.106 50.106 49.873 0.233 RESID 74 (A): CB 20.264 20.264 19.436 0.828 RESID 74 (A): H 7.833 7.833 7.772 0.061 RESID 75 (P): CB 31.456 31.456 30.630 0.826 RESID 79 (K): N 119.944 119.944 121.876 -1.932 RESID 79 (K): HA 3.940 3.940 4.418 -0.478 RESID 79 (K): CA 58.824 58.824 57.678 1.146 RESID 79 (K): CB 32.310 32.310 33.278 -0.968 RESID 79 (K): H 8.425 8.425 7.355 1.070 RESID 80 (V): N 116.231 116.231 119.754 -3.523 RESID 80 (V): HA 3.395 3.395 3.595 -0.200 RESID 80 (V): CA 64.913 64.913 65.421 -0.508 RESID 80 (V): CB 31.293 31.293 30.784 0.509 RESID 80 (V): H 6.338 6.338 8.030 -1.692 RESID 81 (V): N 118.082 118.082 115.685 2.397 RESID 81 (V): HA 3.185 3.185 3.661 -0.476 RESID 81 (V): CA 68.624 68.624 66.227 2.397 RESID 81 (V): CB 31.645 31.645 30.695 0.950 RESID 81 (V): H 7.362 7.362 7.997 -0.635 RESID 82 (E): N 117.196 117.196 118.865 -1.669 RESID 82 (E): HA 3.936 3.936 3.984 -0.048 RESID 82 (E): CA 59.494 59.494 60.120 -0.626 RESID 82 (E): CB 29.451 29.451 28.935 0.516 RESID 82 (E): H 7.878 7.878 7.671 0.207 RESID 83 (D): N 121.828 121.828 120.372 1.456 RESID 83 (D): HA 4.239 4.239 4.577 -0.338 RESID 83 (D): CA 57.279 57.279 56.929 0.350 RESID 83 (D): CB 38.149 38.149 40.721 -2.572 RESID 83 (D): H 8.156 8.156 7.646 0.510 RESID 84 (W): N 124.374 124.374 122.438 1.936 RESID 84 (W): HA 4.924 4.924 4.499 0.425 RESID 84 (W): CA 60.022 60.022 60.595 -0.573 RESID 84 (W): CB 29.810 29.810 29.751 0.059 RESID 84 (W): H 8.939 8.939 7.931 1.008 RESID 85 (L): N 117.918 117.918 117.400 0.518 RESID 85 (L): HA 3.760 3.760 4.125 -0.365 RESID 85 (L): CA 57.998 57.998 57.621 0.377 RESID 85 (L): CB 41.329 41.329 40.478 0.850 RESID 85 (L): H 8.723 8.723 8.163 0.560 RESID 86 (S): N 114.182 114.182 115.069 -0.887 RESID 86 (S): HA 4.187 4.187 4.204 -0.017 RESID 86 (S): CA 61.997 61.997 61.443 0.554 RESID 86 (S): CB 62.984 62.984 63.213 -0.229 RESID 86 (S): H 8.067 8.067 8.155 -0.088 RESID 87 (L): N 125.441 125.441 122.864 2.577 RESID 87 (L): HA 4.210 4.210 4.137 0.073 RESID 87 (L): CA 58.937 58.937 58.263 0.674 RESID 87 (L): CB 42.579 42.579 41.483 1.097 RESID 87 (L): H 8.300 8.300 8.142 0.158 RESID 88 (V): N 116.784 116.784 117.023 -0.239 RESID 88 (V): HA 3.066 3.066 3.781 -0.715 RESID 88 (V): CA 66.385 66.385 66.701 -0.315 RESID 88 (V): CB 30.764 30.764 30.587 0.177 RESID 88 (V): H 8.468 8.468 8.053 0.415 RESID 89 (K): N 118.569 118.569 119.456 -0.887 RESID 89 (K): HA 4.025 4.025 4.331 -0.306 RESID 89 (K): CA 59.476 59.476 58.392 1.084 RESID 89 (K): CB 32.856 32.856 32.282 0.574 RESID 89 (K): H 7.652 7.652 8.286 -0.634 RESID 90 (A): N 119.043 119.043 121.720 -2.677 RESID 90 (A): HA 4.151 4.151 4.344 -0.193 RESID 90 (A): CA 55.045 55.045 53.935 1.110 RESID 90 (A): CB 18.454 18.454 19.794 -1.340 RESID 90 (A): H 7.616 7.616 8.111 -0.495 RESID 91 (K): N 117.654 117.654 120.230 -2.576 RESID 91 (K): HA 3.937 3.937 3.975 -0.038 RESID 91 (K): CA 57.754 57.754 59.080 -1.326 RESID 91 (K): CB 30.163 30.163 32.012 -1.849 RESID 91 (K): H 8.658 8.658 8.639 0.019 RESID 92 (F): N 113.471 113.471 119.511 -6.040 RESID 92 (F): HA 4.619 4.619 4.380 0.239 RESID 92 (F): CA 58.595 58.595 59.969 -1.375 RESID 92 (F): CB 37.684 37.684 39.152 -1.468 RESID 92 (F): H 7.472 7.472 8.238 -0.766 RESID 93 (C): N 117.138 117.138 117.946 -0.808 RESID 93 (C): HA 4.363 4.363 3.715 0.648 RESID 93 (C): CA 61.964 61.964 59.146 2.818 RESID 93 (C): CB 27.478 27.478 27.374 0.104 RESID 93 (C): H 7.562 7.562 7.553 0.009 RESID 94 (E): N 118.594 118.594 119.693 -1.099 RESID 94 (E): HA 4.127 4.127 4.304 -0.177 RESID 94 (E): CA 58.041 58.041 56.499 1.542 RESID 94 (E): CB 30.073 30.073 30.098 -0.024 RESID 94 (E): H 8.236 8.236 8.402 -0.166 RESID 95 (A): N 121.081 121.081 123.043 -1.962 RESID 95 (A): HA 4.877 4.877 4.750 0.127 RESID 95 (A): CA 49.369 49.369 49.207 0.162 RESID 95 (A): CB 18.124 18.124 20.017 -1.893 RESID 95 (A): H 7.898 7.898 7.518 0.380 RESID 96 (P): HA 4.823 4.823 4.396 0.427 RESID 96 (P): CA 63.967 63.967 63.421 0.546 RESID 96 (P): CB 31.556 31.556 30.530 1.026 RESID 97 (G): N 113.478 113.478 113.312 0.166 RESID 97 (G): CA 45.699 45.699 45.881 -0.182 RESID 97 (G): H 9.198 9.198 8.240 0.958 RESID 98 (S): N 115.643 115.643 114.802 0.841 RESID 98 (S): HA 4.560 4.560 4.329 0.232 RESID 98 (S): CA 58.923 58.923 59.941 -1.018 RESID 98 (S): CB 64.427 64.427 64.300 0.127 RESID 98 (S): H 8.066 8.066 7.960 0.106 RESID 99 (C): N 115.484 115.484 116.057 -0.573 RESID 99 (C): HA 5.397 5.397 5.372 0.025 RESID 99 (C): CA 55.787 55.787 56.809 -1.022 RESID 99 (C): CB 29.985 29.985 32.040 -2.055 RESID 99 (C): H 7.532 7.532 8.330 -0.798 RESID 100 (V): N 128.065 128.065 117.130 10.935 RESID 100 (V): HA 4.308 4.308 4.377 -0.069 RESID 100 (V): CA 61.631 61.631 59.232 2.399 RESID 100 (V): CB 34.384 34.384 34.315 0.069 RESID 100 (V): H 8.392 8.392 8.591 -0.199 RESID 101 (A): N 130.346 130.346 129.524 0.822 RESID 101 (A): HA 5.760 5.760 4.705 1.055 RESID 101 (A): CA 50.101 50.101 50.577 -0.476 RESID 101 (A): CB 21.118 21.118 19.468 1.650 RESID 101 (A): H 8.882 8.882 8.309 0.573 RESID 102 (V): N 120.866 120.866 117.370 3.496 RESID 102 (V): HA 5.623 5.623 4.462 1.161 RESID 102 (V): CA 58.795 58.795 60.211 -1.416 RESID 102 (V): CB 35.140 35.140 36.168 -1.028 RESID 102 (V): H 9.359 9.359 8.859 0.500 RESID 103 (H): N 120.019 120.019 123.415 -3.396 RESID 103 (H): HA 4.783 4.783 4.617 0.166 RESID 103 (H): CA 55.292 55.292 56.566 -1.274 RESID 103 (H): CB 33.032 33.032 30.667 2.365 RESID 103 (H): H 8.749 8.749 8.466 0.283 RESID 104 (C): N 118.175 118.175 123.412 -5.237 RESID 104 (C): HA 4.697 4.697 4.727 -0.030 RESID 104 (C): CA 56.265 56.265 57.816 -1.550 RESID 104 (C): CB 33.179 33.179 31.224 1.955 RESID 104 (C): H 8.428 8.428 7.693 0.735 RESID 105 (V): N 125.962 125.962 124.611 1.351 RESID 105 (V): HA 4.219 4.219 3.865 0.354 RESID 105 (V): CA 66.483 66.483 63.786 2.697 RESID 105 (V): CB 32.383 32.383 32.142 0.241 RESID 105 (V): H 8.422 8.422 8.490 -0.068 RESID 106 (A): N 123.180 123.180 120.054 3.126 RESID 106 (A): HA 4.695 4.695 4.667 0.028 RESID 106 (A): CA 52.862 52.862 52.714 0.148 RESID 106 (A): CB 20.123 20.123 19.863 0.260 RESID 106 (A): H 9.997 9.997 8.280 1.717 RESID 107 (G): N 109.076 109.076 106.778 2.298 RESID 107 (G): CA 46.619 46.619 44.698 1.921 RESID 107 (G): H 8.019 8.019 7.840 0.179 RESID 108 (L): N 117.413 117.413 123.082 -5.669 RESID 108 (L): HA 4.464 4.464 3.766 0.698 RESID 108 (L): CA 55.782 55.782 55.528 0.254 RESID 108 (L): CB 45.820 45.820 41.470 4.350 RESID 108 (L): H 7.598 7.598 8.410 -0.812 RESID 109 (G): N 111.143 111.143 107.239 3.904 RESID 109 (G): CA 47.641 47.641 47.772 -0.131 RESID 109 (G): H 10.576 10.576 8.769 1.807 RESID 110 (R): N 127.464 127.464 123.715 3.749 RESID 110 (R): HA 3.555 3.555 3.680 -0.125 RESID 110 (R): CA 60.426 60.426 59.195 1.231 RESID 110 (R): CB 32.183 32.183 29.147 3.036 RESID 110 (R): H 10.234 10.234 8.371 1.863 RESID 112 (P): HA 3.884 3.884 4.266 -0.382 RESID 112 (P): CA 66.532 66.532 65.502 1.030 RESID 112 (P): CB 30.909 30.909 31.558 -0.648 RESID 113 (V): N 116.720 116.720 119.822 -3.102 RESID 113 (V): HA 3.560 3.560 3.659 -0.099 RESID 113 (V): CA 66.730 66.730 67.393 -0.663 RESID 113 (V): CB 30.523 30.523 31.422 -0.898 RESID 113 (V): H 8.340 8.340 8.592 -0.252 RESID 114 (L): N 119.045 119.045 119.272 -0.227 RESID 114 (L): HA 3.658 3.658 4.194 -0.536 RESID 114 (L): CA 58.030 58.030 58.433 -0.403 RESID 114 (L): CB 38.799 38.799 41.065 -2.266 RESID 114 (L): H 6.990 6.990 8.380 -1.390 RESID 115 (V): N 120.270 120.270 114.982 5.288 RESID 115 (V): HA 3.043 3.043 3.362 -0.319 RESID 115 (V): CA 67.509 67.509 65.882 1.627 RESID 115 (V): CB 30.787 30.787 31.119 -0.332 RESID 115 (V): H 7.188 7.188 7.704 -0.516 RESID 116 (A): N 121.280 121.280 123.375 -2.095 RESID 116 (A): HA 3.761 3.761 4.075 -0.314 RESID 116 (A): CA 55.857 55.857 55.145 0.712 RESID 116 (A): CB 17.868 17.868 18.527 -0.659 RESID 116 (A): H 8.649 8.649 8.324 0.325 RESID 117 (L): N 116.557 116.557 120.328 -3.771 RESID 117 (L): HA 3.768 3.768 3.967 -0.199 RESID 117 (L): CA 58.360 58.360 57.918 0.442 RESID 117 (L): CB 43.067 43.067 40.840 2.227 RESID 117 (L): H 8.048 8.048 7.671 0.377 RESID 118 (A): N 119.916 119.916 119.931 -0.015 RESID 118 (A): HA 4.069 4.069 3.654 0.415 RESID 118 (A): CA 55.364 55.364 54.403 0.961 RESID 118 (A): CB 18.627 18.627 17.435 1.192 RESID 118 (A): H 7.691 7.691 6.749 0.942 RESID 119 (L): N 116.962 116.962 120.671 -3.709 RESID 119 (L): HA 3.875 3.875 4.125 -0.250 RESID 119 (L): CA 58.425 58.425 57.738 0.687 RESID 119 (L): CB 39.785 39.785 41.557 -1.772 RESID 119 (L): H 7.988 7.988 7.638 0.350 RESID 120 (I): N 123.209 123.209 119.130 4.079 RESID 120 (I): HA 4.749 4.749 3.958 0.791 RESID 120 (I): CA 64.104 64.104 64.570 -0.466 RESID 120 (I): CB 39.242 39.242 37.695 1.547 RESID 120 (I): H 8.643 8.643 8.332 0.311 RESID 121 (E): N 121.219 121.219 119.206 2.013 RESID 121 (E): HA 4.508 4.508 4.075 0.433 RESID 121 (E): CA 59.139 59.139 59.187 -0.048 RESID 121 (E): CB 29.233 29.233 29.180 0.053 RESID 121 (E): H 8.680 8.680 7.805 0.875 RESID 122 (S): N 114.306 114.306 113.316 0.990 RESID 122 (S): HA 4.783 4.783 4.305 0.478 RESID 122 (S): CA 58.581 58.581 60.840 -2.259 RESID 122 (S): CB 64.656 64.656 63.774 0.882 RESID 122 (S): H 7.834 7.834 8.321 -0.487 RESID 123 (G): N 108.666 108.666 106.072 2.594 RESID 123 (G): CA 45.080 45.080 44.539 0.541 RESID 123 (G): H 7.902 7.902 7.711 0.191 RESID 124 (M): N 123.358 123.358 120.068 3.290 RESID 124 (M): HA 4.258 4.258 4.648 -0.390 RESID 124 (M): CA 56.698 56.698 53.497 3.201 RESID 124 (M): CB 34.104 34.104 35.531 -1.427 RESID 124 (M): H 7.970 7.970 7.608 0.362 RESID 125 (K): N 125.848 125.848 123.478 2.370 RESID 125 (K): HA 4.294 4.294 4.332 -0.038 RESID 125 (K): CA 56.909 56.909 55.610 1.299 RESID 125 (K): CB 32.737 32.737 32.401 0.336 RESID 125 (K): H 8.903 8.903 8.524 0.379 RESID 126 (Y): N 124.016 124.016 126.674 -2.658 RESID 126 (Y): HA 4.060 4.060 4.036 0.024 RESID 126 (Y): CA 61.734 61.734 61.992 -0.258 RESID 126 (Y): CB 37.942 37.942 38.105 -0.163 RESID 126 (Y): H 9.242 9.242 8.916 0.326 RESID 127 (E): N 119.702 119.702 117.988 1.714 RESID 127 (E): HA 3.393 3.393 3.326 0.067 RESID 127 (E): CA 60.215 60.215 60.004 0.211 RESID 127 (E): CB 28.985 28.985 28.589 0.396 RESID 127 (E): H 9.102 9.102 8.637 0.465 RESID 128 (D): N 118.661 118.661 120.106 -1.445 RESID 128 (D): HA 4.411 4.411 4.303 0.107 RESID 128 (D): CA 56.574 56.574 57.208 -0.634 RESID 128 (D): CB 40.106 40.106 39.965 0.141 RESID 128 (D): H 6.782 6.782 8.262 -1.480 RESID 129 (A): N 125.068 125.068 122.065 3.003 RESID 129 (A): HA 4.227 4.227 4.033 0.194 RESID 129 (A): CA 55.412 55.412 55.136 0.276 RESID 129 (A): CB 18.312 18.312 18.514 -0.202 RESID 129 (A): H 8.365 8.365 8.206 0.159 RESID 130 (I): N 115.533 115.533 119.321 -3.788 RESID 130 (I): HA 3.491 3.491 3.637 -0.146 RESID 130 (I): CA 64.116 64.116 62.636 1.480 RESID 130 (I): CB 36.786 36.786 36.686 0.100 RESID 130 (I): H 8.044 8.044 7.995 0.049 RESID 131 (Q): N 118.503 118.503 118.662 -0.159 RESID 131 (Q): HA 4.016 4.016 3.921 0.095 RESID 131 (Q): CA 58.791 58.791 59.154 -0.363 RESID 131 (Q): CB 28.439 28.439 28.517 -0.078 RESID 131 (Q): H 7.426 7.426 8.359 -0.933 RESID 132 (F): N 120.679 120.679 121.038 -0.359 RESID 132 (F): HA 4.323 4.323 4.183 0.140 RESID 132 (F): CA 60.175 60.175 60.606 -0.431 RESID 132 (F): CB 39.850 39.850 39.043 0.807 RESID 132 (F): H 8.416 8.416 7.817 0.599 RESID 133 (I): N 116.466 116.466 115.926 0.540 RESID 133 (I): HA 3.489 3.489 3.571 -0.082 RESID 133 (I): CA 63.997 63.997 64.173 -0.176 RESID 133 (I): CB 37.561 37.561 37.780 -0.219 RESID 133 (I): H 7.964 7.964 7.885 0.079 RESID 134 (R): N 119.204 119.204 121.428 -2.224 RESID 134 (R): HA 4.322 4.322 4.340 -0.018 RESID 134 (R): CA 59.160 59.160 58.781 0.380 RESID 134 (R): CB 30.212 30.212 31.187 -0.975 RESID 134 (R): H 8.449 8.449 8.368 0.081 RESID 135 (Q): N 117.511 117.511 118.846 -1.335 RESID 135 (Q): HA 4.037 4.037 4.107 -0.070 RESID 135 (Q): CA 58.337 58.337 58.228 0.109 RESID 135 (Q): CB 28.439 28.439 28.571 -0.132 RESID 135 (Q): H 7.829 7.829 8.342 -0.513 RESID 136 (K): N 116.364 116.364 116.184 0.180 RESID 136 (K): HA 4.294 4.294 4.232 0.062 RESID 136 (K): CA 56.209 56.209 56.222 -0.013 RESID 136 (K): CB 32.979 32.979 32.580 0.400 RESID 136 (K): H 7.280 7.280 7.632 -0.352 RESID 139 (G): CA 44.845 44.845 45.646 -0.801 RESID 140 (A): N 121.841 121.841 122.728 -0.887 RESID 140 (A): HA 4.356 4.356 4.135 0.221 RESID 140 (A): CA 53.327 53.327 54.235 -0.908 RESID 140 (A): CB 19.574 19.574 19.622 -0.048 RESID 140 (A): H 7.553 7.553 7.678 -0.125 RESID 141 (I): N 113.228 113.228 116.605 -3.377 RESID 141 (I): HA 3.338 3.338 4.029 -0.691 RESID 141 (I): CA 65.889 65.889 62.426 3.462 RESID 141 (I): CB 34.188 34.188 38.705 -4.517 RESID 141 (I): H 8.744 8.744 8.106 0.638 RESID 142 (N): N 126.808 126.808 118.121 8.687 RESID 142 (N): HA 4.723 4.723 4.479 0.244 RESID 142 (N): CA 52.083 52.083 55.203 -3.120 RESID 142 (N): CB 37.930 37.930 38.583 -0.653 RESID 142 (N): H 8.538 8.538 8.429 0.109 RESID 144 (K): HA 4.167 4.167 4.041 0.126 RESID 145 (Q): N 120.931 120.931 118.754 2.177 RESID 145 (Q): HA 3.735 3.735 4.193 -0.458 RESID 145 (Q): CA 58.835 58.835 58.977 -0.142 RESID 145 (Q): CB 27.803 27.803 28.354 -0.551 RESID 145 (Q): H 8.737 8.737 8.030 0.707 RESID 146 (L): N 122.433 122.433 119.173 3.260 RESID 146 (L): HA 3.975 3.975 4.192 -0.217 RESID 146 (L): CA 59.013 59.013 58.379 0.634 RESID 146 (L): CB 41.796 41.796 41.907 -0.111 RESID 146 (L): H 8.917 8.917 7.632 1.285 RESID 147 (T): N 115.378 115.378 112.498 2.880 RESID 147 (T): HA 3.936 3.936 3.935 0.001 RESID 147 (T): CA 66.512 66.512 65.611 0.901 RESID 147 (T): CB 68.865 68.865 68.456 0.409 RESID 147 (T): H 7.948 7.948 7.683 0.265 RESID 148 (Y): N 120.402 120.402 123.563 -3.161 RESID 148 (Y): HA 4.082 4.082 4.180 -0.098 RESID 148 (Y): CA 61.195 61.195 60.967 0.229 RESID 148 (Y): CB 37.977 37.977 38.138 -0.161 RESID 148 (Y): H 7.366 7.366 8.168 -0.802 RESID 149 (L): N 119.957 119.957 118.809 1.148 RESID 149 (L): HA 3.728 3.728 3.399 0.329 RESID 149 (L): CA 57.541 57.541 56.363 1.178 RESID 149 (L): CB 42.563 42.563 40.277 2.286 RESID 149 (L): H 7.968 7.968 7.581 0.387 RESID 150 (E): N 120.132 120.132 117.327 2.805 RESID 150 (E): HA 2.383 2.383 3.625 -1.242 RESID 150 (E): CA 58.462 58.462 58.525 -0.063 RESID 150 (E): CB 29.581 29.581 29.651 -0.070 RESID 150 (E): H 8.305 8.305 7.104 1.201 RESID 151 (K): N 114.600 114.600 117.238 -2.638 RESID 151 (K): HA 4.071 4.071 4.175 -0.104 RESID 151 (K): CA 55.632 55.632 55.855 -0.223 RESID 151 (K): CB 32.947 32.947 33.073 -0.126 RESID 151 (K): H 7.106 7.106 7.449 -0.343 RESID 152 (Y): N 123.664 123.664 122.495 1.169 RESID 152 (Y): HA 3.775 3.775 4.253 -0.478 RESID 152 (Y): CA 59.659 59.659 58.323 1.336 RESID 152 (Y): CB 38.245 38.245 38.841 -0.596 RESID 152 (Y): H 7.187 7.187 7.769 -0.582 RESID 153 (R): N 130.321 130.321 124.349 5.972 RESID 153 (R): HA 4.765 4.765 4.487 0.278 RESID 153 (R): CA 51.513 51.513 51.926 -0.413 RESID 153 (R): CB 30.180 30.180 31.383 -1.203 RESID 153 (R): H 7.760 7.760 7.745 0.015 RESID 154 (P): HA 4.640 4.640 4.472 0.168 RESID 154 (P): CA 62.055 62.055 62.415 -0.360 RESID 154 (P): CB 33.603 33.603 32.428 1.175 RESID 155 (K): N 122.066 122.066 123.897 -1.831 RESID 155 (K): HA 4.438 4.438 4.016 0.422 RESID 155 (K): CA 55.923 55.923 56.586 -0.663 RESID 155 (K): CB 33.443 33.443 32.325 1.118 RESID 155 (K): H 9.586 9.586 8.496 1.090 RESID 156 (Q): N 117.702 117.702 116.205 1.497 RESID 156 (Q): HA 4.366 4.366 4.004 0.362 RESID 156 (Q): CA 56.549 56.549 56.561 -0.012 RESID 156 (Q): CB 26.728 26.728 27.480 -0.752 RESID 156 (Q): H 8.334 8.334 8.192 0.142 RESID 157 (R): N 117.466 117.466 118.729 -1.263 RESID 157 (R): HA 4.155 4.155 4.109 0.046 RESID 157 (R): CA 58.022 58.022 59.586 -1.564 RESID 157 (R): CB 30.769 30.769 30.548 0.221 RESID 157 (R): H 8.983 8.983 7.887 1.096 RESID 158 (L): N 117.973 117.973 117.177 0.796 RESID 158 (L): HA 4.629 4.629 4.372 0.257 RESID 158 (L): CA 53.469 53.469 55.104 -1.635 RESID 158 (L): CB 41.505 41.505 41.903 -0.398 RESID 158 (L): H 8.123 8.123 7.973 0.150 RESID 161 (K): HA 4.113 4.113 4.386 -0.273 RESID 161 (K): CA 56.487 56.487 54.813 1.674 RESID 161 (K): CB 33.174 33.174 33.951 -0.777 RESID 161 (K): H 7.856 7.856 7.668 0.188 N HA C CA CB H RESID 8 (A): 0.195 -0.228 ----- 0.775 -1.113 0.154 RESID 9 (P): ----- 0.291 ----- 0.235 -0.249 ----- RESID 10 (V): -1.034 0.007 ----- -0.707 0.244 -0.023 RESID 11 (E): 0.233 0.105 ----- -0.057 0.844 -0.103 RESID 12 (V): -1.298 -0.204 ----- 1.454 1.574 0.671 RESID 13 (S): -2.044 0.457 ----- -1.583 1.540 0.693 RESID 14 (Y): -3.783 -0.015 ----- 0.615 1.718 -0.679 RESID 15 (K): 5.345 -0.511 ----- 0.051 -1.881 0.570 RESID 16 (H): 5.462 -0.192 ----- 1.841 -0.063 0.494 RESID 17 (M): 5.715 -2.497 ----- -0.400 -0.984 0.674 RESID 18 (R): 0.268 -0.533 ----- 0.322 0.395 -2.696 RESID 19 (F): -1.970 0.575 ----- 0.265 0.819 -0.144 RESID 20 (L): 2.165 -0.049 ----- -1.460 2.009 -0.679 RESID 21 (I): 3.070 -0.112 ----- 1.718 0.958 0.137 RESID 25 (P): ----- -0.157 ----- -1.067 -0.095 ----- RESID 26 (T): 18.758 ----- ----- ----- ----- -1.599 RESID 28 (A): ----- 0.374 ----- 0.381 0.518 ----- RESID 29 (T): -7.705 0.680 ----- -1.602 -0.568 0.430 RESID 30 (L): 4.325 -0.022 ----- 2.190 1.150 -0.254 RESID 31 (S): -4.629 ----- ----- ----- ----- -1.510 RESID 32 (T): -0.173 -0.151 ----- 0.283 0.032 -0.282 RESID 33 (F): 3.930 -0.013 ----- 0.037 2.078 -0.422 RESID 34 (I): -0.093 -0.318 ----- 1.651 -5.737 0.885 RESID 35 (E): 0.138 -0.098 ----- -0.014 0.413 -0.224 RESID 36 (D): 0.559 0.043 ----- 0.820 -0.264 -0.179 RESID 37 (L): 2.307 -0.558 ----- 0.624 -1.278 0.056 RESID 38 (K): -2.212 -0.096 ----- -0.081 -0.579 0.153 RESID 39 (K): 4.163 0.036 ----- 0.566 0.311 -0.079 RESID 40 (Y): -4.402 0.007 ----- -0.132 1.242 -0.209 RESID 41 (G): 4.753 ----- ----- 1.641 ----- 0.549 RESID 42 (A): 0.952 0.048 ----- 0.374 -1.329 0.205 RESID 43 (T): -4.750 0.015 ----- 0.068 0.939 -0.546 RESID 44 (T): 1.146 0.221 ----- 0.474 0.247 -0.018 RESID 45 (V): 3.632 0.327 ----- 0.807 2.820 0.321 RESID 46 (V): 7.708 0.116 ----- -0.420 2.429 0.746 RESID 47 (R): 10.097 0.204 ----- -1.317 0.764 1.009 RESID 49 (C): ----- -0.866 ----- -1.807 13.073 ----- RESID 50 (E): -6.536 -0.155 ----- -0.258 1.944 0.361 RESID 51 (V): 3.886 -0.731 ----- 1.405 -0.503 0.508 RESID 52 (T): 3.874 -0.003 ----- -0.221 0.384 0.899 RESID 53 (Y): -3.369 -0.033 ----- -1.530 -0.552 -0.762 RESID 54 (D): -0.089 0.157 ----- 0.394 -0.324 1.100 RESID 55 (K): -2.116 0.733 ----- 0.445 1.790 0.353 RESID 56 (T): 2.307 -0.406 ----- 4.505 -1.852 0.597 RESID 57 (P): ----- -0.163 ----- 0.357 0.076 ----- RESID 58 (L): -2.007 0.051 ----- 1.472 0.562 -1.241 RESID 59 (E): 0.880 0.364 ----- 0.296 0.291 -0.814 RESID 60 (K): 2.144 -0.123 ----- 1.492 -0.042 0.401 RESID 61 (D): 1.774 0.259 ----- -0.361 1.122 -0.319 RESID 62 (G): -1.921 ----- ----- 0.152 ----- 0.208 RESID 63 (I): 3.189 0.172 ----- -0.787 -1.008 0.039 RESID 64 (T): -0.074 -0.018 ----- 0.568 0.915 -0.588 RESID 65 (V): 0.196 1.043 ----- -1.229 0.638 0.223 RESID 66 (V): 0.382 -0.163 ----- 0.387 2.812 0.939 RESID 67 (D): 2.238 0.510 ----- 1.624 2.153 0.138 RESID 68 (W): 2.623 0.536 ----- -1.752 -0.241 0.573 RESID 69 (P): ----- -0.755 ----- -0.080 1.027 ----- RESID 70 (F): -6.361 0.391 ----- -2.684 0.180 -1.052 RESID 71 (D): 0.461 -0.255 ----- 1.286 2.357 0.482 RESID 73 (G): ----- ----- ----- ----- ----- 0.467 RESID 74 (A): -0.886 0.134 ----- 0.233 0.828 0.061 RESID 75 (P): ----- ----- ----- ----- 0.826 ----- RESID 79 (K): -1.932 -0.478 ----- 1.146 -0.968 1.070 RESID 80 (V): -3.523 -0.200 ----- -0.508 0.509 -1.692 RESID 81 (V): 2.397 -0.476 ----- 2.397 0.950 -0.635 RESID 82 (E): -1.669 -0.048 ----- -0.626 0.516 0.207 RESID 83 (D): 1.456 -0.338 ----- 0.350 -2.572 0.510 RESID 84 (W): 1.936 0.425 ----- -0.573 0.059 1.008 RESID 85 (L): 0.518 -0.365 ----- 0.377 0.850 0.560 RESID 86 (S): -0.887 -0.017 ----- 0.554 -0.229 -0.088 RESID 87 (L): 2.577 0.073 ----- 0.674 1.097 0.158 RESID 88 (V): -0.239 -0.715 ----- -0.315 0.177 0.415 RESID 89 (K): -0.887 -0.306 ----- 1.084 0.574 -0.634 RESID 90 (A): -2.677 -0.193 ----- 1.110 -1.340 -0.495 RESID 91 (K): -2.576 -0.038 ----- -1.326 -1.849 0.019 RESID 92 (F): -6.040 0.239 ----- -1.375 -1.468 -0.766 RESID 93 (C): -0.808 0.648 ----- 2.818 0.104 0.009 RESID 94 (E): -1.099 -0.177 ----- 1.542 -0.024 -0.166 RESID 95 (A): -1.962 0.127 ----- 0.162 -1.893 0.380 RESID 96 (P): ----- 0.427 ----- 0.546 1.026 ----- RESID 97 (G): 0.166 ----- ----- -0.182 ----- 0.958 RESID 98 (S): 0.841 0.232 ----- -1.018 0.127 0.106 RESID 99 (C): -0.573 0.025 ----- -1.022 -2.055 -0.798 RESID 100 (V): 10.935 -0.069 ----- 2.399 0.069 -0.199 RESID 101 (A): 0.822 1.055 ----- -0.476 1.650 0.573 RESID 102 (V): 3.496 1.161 ----- -1.416 -1.028 0.500 RESID 103 (H): -3.396 0.166 ----- -1.274 2.365 0.283 RESID 104 (C): -5.237 -0.030 ----- -1.550 1.955 0.735 RESID 105 (V): 1.351 0.354 ----- 2.697 0.241 -0.068 RESID 106 (A): 3.126 0.028 ----- 0.148 0.260 1.717 RESID 107 (G): 2.298 ----- ----- 1.921 ----- 0.179 RESID 108 (L): -5.669 0.698 ----- 0.254 4.350 -0.812 RESID 109 (G): 3.904 ----- ----- -0.131 ----- 1.807 RESID 110 (R): 3.749 -0.125 ----- 1.231 3.036 1.863 RESID 112 (P): ----- -0.382 ----- 1.030 -0.648 ----- RESID 113 (V): -3.102 -0.099 ----- -0.663 -0.898 -0.252 RESID 114 (L): -0.227 -0.536 ----- -0.403 -2.266 -1.390 RESID 115 (V): 5.288 -0.319 ----- 1.627 -0.332 -0.516 RESID 116 (A): -2.095 -0.314 ----- 0.712 -0.659 0.325 RESID 117 (L): -3.771 -0.199 ----- 0.442 2.227 0.377 RESID 118 (A): -0.015 0.415 ----- 0.961 1.192 0.942 RESID 119 (L): -3.709 -0.250 ----- 0.687 -1.772 0.350 RESID 120 (I): 4.079 0.791 ----- -0.466 1.547 0.311 RESID 121 (E): 2.013 0.433 ----- -0.048 0.053 0.875 RESID 122 (S): 0.990 0.478 ----- -2.259 0.882 -0.487 RESID 123 (G): 2.594 ----- ----- 0.541 ----- 0.191 RESID 124 (M): 3.290 -0.390 ----- 3.201 -1.427 0.362 RESID 125 (K): 2.370 -0.038 ----- 1.299 0.336 0.379 RESID 126 (Y): -2.658 0.024 ----- -0.258 -0.163 0.326 RESID 127 (E): 1.714 0.067 ----- 0.211 0.396 0.465 RESID 128 (D): -1.445 0.107 ----- -0.634 0.141 -1.480 RESID 129 (A): 3.003 0.194 ----- 0.276 -0.202 0.159 RESID 130 (I): -3.788 -0.146 ----- 1.480 0.100 0.049 RESID 131 (Q): -0.159 0.095 ----- -0.363 -0.078 -0.933 RESID 132 (F): -0.359 0.140 ----- -0.431 0.807 0.599 RESID 133 (I): 0.540 -0.082 ----- -0.176 -0.219 0.079 RESID 134 (R): -2.224 -0.018 ----- 0.380 -0.975 0.081 RESID 135 (Q): -1.335 -0.070 ----- 0.109 -0.132 -0.513 RESID 136 (K): 0.180 0.062 ----- -0.013 0.400 -0.352 RESID 139 (G): ----- ----- ----- -0.801 ----- ----- RESID 140 (A): -0.887 0.221 ----- -0.908 -0.048 -0.125 RESID 141 (I): -3.377 -0.691 ----- 3.462 -4.517 0.638 RESID 142 (N): 8.687 0.244 ----- -3.120 -0.653 0.109 RESID 144 (K): ----- 0.126 ----- ----- ----- ----- RESID 145 (Q): 2.177 -0.458 ----- -0.142 -0.551 0.707 RESID 146 (L): 3.260 -0.217 ----- 0.634 -0.111 1.285 RESID 147 (T): 2.880 0.001 ----- 0.901 0.409 0.265 RESID 148 (Y): -3.161 -0.098 ----- 0.229 -0.161 -0.802 RESID 149 (L): 1.148 0.329 ----- 1.178 2.286 0.387 RESID 150 (E): 2.805 -1.242 ----- -0.063 -0.070 1.201 RESID 151 (K): -2.638 -0.104 ----- -0.223 -0.126 -0.343 RESID 152 (Y): 1.169 -0.478 ----- 1.336 -0.596 -0.582 RESID 153 (R): 5.972 0.278 ----- -0.413 -1.203 0.015 RESID 154 (P): ----- 0.168 ----- -0.360 1.175 ----- RESID 155 (K): -1.831 0.422 ----- -0.663 1.118 1.090 RESID 156 (Q): 1.497 0.362 ----- -0.012 -0.752 0.142 RESID 157 (R): -1.263 0.046 ----- -1.564 0.221 1.096 RESID 158 (L): 0.796 0.257 ----- -1.635 -0.398 0.150 RESID 161 (K): ----- -0.273 ----- 1.674 -0.777 0.188 DATA CS_STAT_INFO N RMS: 3.716 ppm Count: 125 Average Difference: -0.562 +/- 3.688 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 145 Average Difference: -0.045 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 135 Average Difference: -0.211 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 129 Average Difference: -0.270 +/- 1.775 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 127 Average Difference: -0.100 +/- 0.715 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.441 -0.094 RESID 7 (P): CA 62.538 62.538 62.760 -0.222 RESID 7 (P): CB 31.792 31.792 32.566 -0.774 RESID 8 (A): N 126.708 126.708 127.353 -0.645 RESID 8 (A): HA 4.611 4.611 4.837 -0.226 RESID 8 (A): CA 50.308 50.308 49.521 0.787 RESID 8 (A): CB 18.205 18.205 18.934 -0.729 RESID 8 (A): H 8.399 8.399 8.274 0.125 RESID 9 (P): HA 4.651 4.651 4.379 0.272 RESID 9 (P): CA 62.583 62.583 62.233 0.350 RESID 9 (P): CB 32.511 32.511 32.645 -0.134 RESID 10 (V): N 118.581 118.581 119.435 -0.854 RESID 10 (V): HA 4.301 4.301 4.300 0.001 RESID 10 (V): CA 60.833 60.833 61.406 -0.573 RESID 10 (V): CB 34.677 34.677 35.078 -0.401 RESID 10 (V): H 8.025 8.025 8.010 0.015 RESID 11 (E): N 129.673 129.673 128.839 0.834 RESID 11 (E): HA 5.085 5.085 5.134 -0.049 RESID 11 (E): CA 54.747 54.747 54.663 0.083 RESID 11 (E): CB 32.129 32.129 31.648 0.482 RESID 11 (E): H 8.723 8.723 8.738 -0.015 RESID 12 (V): N 127.093 127.093 127.375 -0.282 RESID 12 (V): HA 4.283 4.283 4.514 -0.231 RESID 12 (V): CA 61.596 61.596 60.350 1.246 RESID 12 (V): CB 34.546 34.546 33.390 1.156 RESID 12 (V): H 9.247 9.247 8.944 0.303 RESID 13 (S): N 123.385 123.385 124.893 -1.508 RESID 13 (S): HA 5.302 5.302 4.986 0.316 RESID 13 (S): CA 56.409 56.409 58.007 -1.598 RESID 13 (S): CB 64.981 64.981 64.032 0.949 RESID 13 (S): H 9.001 9.001 8.496 0.505 RESID 14 (Y): N 124.413 124.413 128.464 -4.051 RESID 14 (Y): HA 4.537 4.537 4.736 -0.199 RESID 14 (Y): CA 58.233 58.233 56.906 1.327 RESID 14 (Y): CB 41.579 41.579 40.295 1.284 RESID 14 (Y): H 8.347 8.347 8.954 -0.607 RESID 15 (K): N 125.130 125.130 119.613 5.517 RESID 15 (K): HA 3.399 3.399 3.968 -0.569 RESID 15 (K): CA 58.374 58.374 58.429 -0.056 RESID 15 (K): CB 29.894 29.894 32.315 -2.421 RESID 15 (K): H 8.820 8.820 8.048 0.772 RESID 16 (H): N 121.278 121.278 117.914 3.364 RESID 16 (H): HA 4.450 4.450 4.699 -0.249 RESID 16 (H): CA 56.738 56.738 55.264 1.474 RESID 16 (H): CB 30.229 30.229 29.820 0.409 RESID 16 (H): H 8.784 8.784 8.129 0.655 RESID 17 (M): N 120.113 120.113 114.862 5.251 RESID 17 (M): HA 2.326 2.326 4.812 -2.486 RESID 17 (M): CA 54.714 54.714 55.211 -0.497 RESID 17 (M): CB 34.848 34.848 35.426 -0.578 RESID 17 (M): H 8.106 8.106 7.454 0.652 RESID 18 (R): N 121.252 121.252 120.017 1.235 RESID 18 (R): HA 4.839 4.839 5.343 -0.504 RESID 18 (R): CA 56.794 56.794 56.379 0.415 RESID 18 (R): CB 33.816 33.816 34.099 -0.283 RESID 18 (R): H 5.904 5.904 8.577 -2.673 RESID 19 (F): N 121.195 121.195 121.783 -0.588 RESID 19 (F): HA 6.000 6.000 5.161 0.839 RESID 19 (F): CA 55.618 55.618 55.989 -0.371 RESID 19 (F): CB 43.616 43.616 43.823 -0.207 RESID 19 (F): H 9.178 9.178 9.148 0.030 RESID 20 (L): N 123.804 123.804 122.592 1.212 RESID 20 (L): HA 5.110 5.110 5.244 -0.134 RESID 20 (L): CA 52.568 52.568 53.843 -1.275 RESID 20 (L): CB 46.883 46.883 44.799 2.084 RESID 20 (L): H 8.601 8.601 9.244 -0.643 RESID 21 (I): N 126.661 126.661 122.675 3.986 RESID 21 (I): HA 5.131 5.131 5.184 -0.053 RESID 21 (I): CA 60.828 60.828 59.517 1.311 RESID 21 (I): CB 38.209 38.209 37.220 0.989 RESID 21 (I): H 9.323 9.323 9.119 0.204 RESID 25 (P): HA 4.329 4.329 4.554 -0.225 RESID 25 (P): CA 61.818 61.818 63.073 -1.255 RESID 25 (P): CB 32.524 32.524 30.001 2.523 RESID 26 (T): N 131.812 131.812 114.529 17.283 RESID 26 (T): H 6.781 6.781 8.406 -1.625 RESID 28 (A): HA 4.344 4.344 4.203 0.141 RESID 28 (A): CA 54.021 54.021 54.283 -0.262 RESID 28 (A): CB 19.183 19.183 19.586 -0.403 RESID 29 (T): N 104.375 104.375 110.544 -6.169 RESID 29 (T): HA 4.847 4.847 4.373 0.474 RESID 29 (T): CA 60.370 60.370 61.241 -0.871 RESID 29 (T): CB 69.135 69.135 69.372 -0.237 RESID 29 (T): H 7.642 7.642 7.733 -0.091 RESID 30 (L): N 124.383 124.383 120.946 3.437 RESID 30 (L): HA 4.013 4.013 3.938 0.075 RESID 30 (L): CA 57.711 57.711 57.819 -0.108 RESID 30 (L): CB 42.354 42.354 40.938 1.416 RESID 30 (L): H 7.356 7.356 8.146 -0.790 RESID 31 (S): N 111.792 111.792 115.280 -3.488 RESID 31 (S): H 6.915 6.915 8.420 -1.505 RESID 32 (T): N 116.374 116.374 115.531 0.843 RESID 32 (T): HA 4.109 4.109 4.067 0.042 RESID 32 (T): CA 65.142 65.142 66.102 -0.960 RESID 32 (T): CB 68.628 68.628 68.824 -0.196 RESID 32 (T): H 7.589 7.589 8.665 -1.076 RESID 33 (F): N 124.790 124.790 123.058 1.732 RESID 33 (F): HA 4.475 4.475 4.245 0.230 RESID 33 (F): CA 61.050 61.050 60.193 0.857 RESID 33 (F): CB 39.839 39.839 38.708 1.131 RESID 33 (F): H 7.644 7.644 7.778 -0.134 RESID 34 (I): N 117.776 117.776 118.643 -0.867 RESID 34 (I): HA 3.347 3.347 3.061 0.286 RESID 34 (I): CA 67.022 67.022 65.338 1.684 RESID 34 (I): CB 31.646 31.646 37.486 -5.840 RESID 34 (I): H 8.535 8.535 8.682 -0.147 RESID 35 (E): N 119.202 119.202 118.812 0.390 RESID 35 (E): HA 3.927 3.927 3.902 0.025 RESID 35 (E): CA 59.746 59.746 59.637 0.109 RESID 35 (E): CB 29.375 29.375 28.974 0.401 RESID 35 (E): H 7.512 7.512 7.577 -0.065 RESID 36 (D): N 121.117 121.117 120.481 0.636 RESID 36 (D): HA 4.554 4.554 4.502 0.052 RESID 36 (D): CA 57.938 57.938 57.302 0.636 RESID 36 (D): CB 40.119 40.119 40.794 -0.675 RESID 36 (D): H 8.049 8.049 7.851 0.198 RESID 37 (L): N 119.257 119.257 116.361 2.896 RESID 37 (L): HA 3.753 3.753 4.235 -0.482 RESID 37 (L): CA 58.503 58.503 57.678 0.825 RESID 37 (L): CB 39.960 39.960 41.122 -1.162 RESID 37 (L): H 8.016 8.016 7.487 0.529 RESID 38 (K): N 117.743 117.743 119.717 -1.974 RESID 38 (K): HA 4.098 4.098 4.130 -0.032 RESID 38 (K): CA 59.304 59.304 59.305 -0.001 RESID 38 (K): CB 32.268 32.268 32.819 -0.550 RESID 38 (K): H 8.336 8.336 7.947 0.389 RESID 39 (K): N 122.164 122.164 117.947 4.217 RESID 39 (K): HA 4.156 4.156 4.112 0.044 RESID 39 (K): CA 59.433 59.433 58.784 0.649 RESID 39 (K): CB 32.411 32.411 32.144 0.267 RESID 39 (K): H 8.113 8.113 8.180 -0.067 RESID 40 (Y): N 114.347 114.347 119.093 -4.746 RESID 40 (Y): HA 4.395 4.395 4.344 0.051 RESID 40 (Y): CA 59.650 59.650 59.753 -0.103 RESID 40 (Y): CB 39.696 39.696 38.246 1.450 RESID 40 (Y): H 7.626 7.626 7.963 -0.337 RESID 41 (G): N 109.921 109.921 104.807 5.114 RESID 41 (G): CA 46.766 46.766 45.100 1.666 RESID 41 (G): H 7.878 7.878 7.285 0.593 RESID 42 (A): N 123.757 123.757 122.850 0.907 RESID 42 (A): HA 5.158 5.158 4.986 0.172 RESID 42 (A): CA 51.138 51.138 50.893 0.245 RESID 42 (A): CB 19.909 19.909 20.745 -0.836 RESID 42 (A): H 8.544 8.544 8.206 0.338 RESID 43 (T): N 109.574 109.574 115.049 -5.475 RESID 43 (T): HA 4.479 4.479 4.523 -0.044 RESID 43 (T): CA 61.144 61.144 61.241 -0.097 RESID 43 (T): CB 69.180 69.180 68.237 0.943 RESID 43 (T): H 7.969 7.969 8.343 -0.374 RESID 44 (T): N 118.101 118.101 116.995 1.106 RESID 44 (T): HA 5.226 5.226 4.905 0.321 RESID 44 (T): CA 62.061 62.061 61.334 0.727 RESID 44 (T): CB 72.595 72.595 72.000 0.595 RESID 44 (T): H 7.458 7.458 7.179 0.279 RESID 45 (V): N 127.571 127.571 124.505 3.066 RESID 45 (V): HA 4.702 4.702 4.487 0.215 RESID 45 (V): CA 60.504 60.504 59.857 0.647 RESID 45 (V): CB 35.182 35.182 32.646 2.536 RESID 45 (V): H 9.398 9.398 9.102 0.296 RESID 46 (V): N 129.011 129.011 122.129 6.882 RESID 46 (V): HA 4.330 4.330 4.339 -0.009 RESID 46 (V): CA 61.517 61.517 61.632 -0.115 RESID 46 (V): CB 32.232 32.232 30.067 2.165 RESID 46 (V): H 9.342 9.342 8.908 0.434 RESID 47 (R): N 129.852 129.852 118.595 11.257 RESID 47 (R): HA 4.295 4.295 4.064 0.231 RESID 47 (R): CA 56.019 56.019 57.139 -1.120 RESID 47 (R): CB 30.817 30.817 30.108 0.709 RESID 47 (R): H 9.037 9.037 7.860 1.177 RESID 49 (C): HA 3.934 3.934 4.720 -0.785 RESID 49 (C): CA 55.688 55.688 56.820 -1.132 RESID 49 (C): CB 41.121 41.121 29.108 12.013 RESID 50 (E): N 114.931 114.931 121.515 -6.584 RESID 50 (E): HA 4.086 4.086 4.270 -0.184 RESID 50 (E): CA 56.300 56.300 56.270 0.030 RESID 50 (E): CB 29.445 29.445 27.699 1.746 RESID 50 (E): H 8.669 8.669 8.494 0.175 RESID 51 (V): N 122.453 122.453 117.547 4.906 RESID 51 (V): HA 3.421 3.421 4.040 -0.619 RESID 51 (V): CA 64.120 64.120 62.809 1.311 RESID 51 (V): CB 32.030 32.030 32.236 -0.206 RESID 51 (V): H 8.356 8.356 7.677 0.679 RESID 52 (T): N 118.382 118.382 114.177 4.205 RESID 52 (T): HA 4.525 4.525 4.418 0.107 RESID 52 (T): CA 61.197 61.197 61.335 -0.138 RESID 52 (T): CB 69.429 69.429 68.904 0.525 RESID 52 (T): H 8.936 8.936 8.001 0.935 RESID 53 (Y): N 116.747 116.747 118.366 -1.619 RESID 53 (Y): HA 4.762 4.762 4.796 -0.034 RESID 53 (Y): CA 55.653 55.653 56.616 -0.963 RESID 53 (Y): CB 39.833 39.833 39.802 0.031 RESID 53 (Y): H 7.040 7.040 7.298 -0.258 RESID 54 (D): N 123.720 123.720 123.375 0.345 RESID 54 (D): HA 4.508 4.508 4.571 -0.063 RESID 54 (D): CA 53.571 53.571 53.786 -0.215 RESID 54 (D): CB 41.364 41.364 42.071 -0.707 RESID 54 (D): H 9.280 9.280 8.513 0.767 RESID 55 (K): N 121.455 121.455 122.940 -1.485 RESID 55 (K): HA 4.519 4.519 4.509 0.010 RESID 55 (K): CA 56.944 56.944 56.556 0.388 RESID 55 (K): CB 32.940 32.940 31.859 1.081 RESID 55 (K): H 8.497 8.497 8.380 0.117 RESID 56 (T): N 120.743 120.743 119.285 1.458 RESID 56 (T): HA 4.120 4.120 4.519 -0.399 RESID 56 (T): CA 68.652 68.652 63.503 5.149 RESID 56 (T): CB 66.508 66.508 67.839 -1.331 RESID 56 (T): H 8.701 8.701 8.609 0.092 RESID 57 (P): HA 4.291 4.291 4.514 -0.223 RESID 57 (P): CA 65.833 65.833 65.235 0.598 RESID 57 (P): CB 31.390 31.390 31.223 0.167 RESID 58 (L): N 116.313 116.313 117.092 -0.779 RESID 58 (L): HA 4.054 4.054 4.208 -0.154 RESID 58 (L): CA 59.142 59.142 57.379 1.763 RESID 58 (L): CB 40.354 40.354 40.186 0.168 RESID 58 (L): H 7.170 7.170 8.142 -0.972 RESID 59 (E): N 120.470 120.470 120.750 -0.280 RESID 59 (E): HA 4.391 4.391 4.093 0.298 RESID 59 (E): CA 59.104 59.104 58.946 0.158 RESID 59 (E): CB 29.326 29.326 29.215 0.111 RESID 59 (E): H 7.794 7.794 8.788 -0.994 RESID 60 (K): N 119.911 119.911 119.039 0.872 RESID 60 (K): HA 4.108 4.108 4.247 -0.139 RESID 60 (K): CA 58.555 58.555 57.366 1.189 RESID 60 (K): CB 32.063 32.063 32.075 -0.012 RESID 60 (K): H 8.246 8.246 7.893 0.353 RESID 61 (D): N 119.142 119.142 117.551 1.591 RESID 61 (D): HA 4.970 4.970 4.699 0.271 RESID 61 (D): CA 53.779 53.779 54.220 -0.441 RESID 61 (D): CB 41.887 41.887 40.795 1.092 RESID 61 (D): H 7.235 7.235 7.584 -0.349 RESID 62 (G): N 105.820 105.820 107.764 -1.944 RESID 62 (G): CA 46.042 46.042 45.914 0.128 RESID 62 (G): H 7.742 7.742 7.539 0.203 RESID 63 (I): N 123.074 123.074 119.452 3.622 RESID 63 (I): HA 4.338 4.338 4.058 0.280 RESID 63 (I): CA 59.530 59.530 60.447 -0.917 RESID 63 (I): CB 38.518 38.518 39.281 -0.763 RESID 63 (I): H 7.870 7.870 7.791 0.079 RESID 64 (T): N 123.510 123.510 123.013 0.497 RESID 64 (T): HA 4.316 4.316 4.320 -0.004 RESID 64 (T): CA 63.015 63.015 62.595 0.420 RESID 64 (T): CB 70.376 70.376 68.961 1.415 RESID 64 (T): H 8.200 8.200 8.720 -0.520 RESID 65 (V): N 128.299 128.299 128.063 0.236 RESID 65 (V): HA 5.048 5.048 3.935 1.113 RESID 65 (V): CA 61.047 61.047 63.098 -2.051 RESID 65 (V): CB 33.117 33.117 31.457 1.660 RESID 65 (V): H 8.919 8.919 8.683 0.236 RESID 66 (V): N 129.962 129.962 128.501 1.461 RESID 66 (V): HA 3.927 3.927 4.041 -0.114 RESID 66 (V): CA 60.683 60.683 60.418 0.265 RESID 66 (V): CB 33.620 33.620 30.498 3.122 RESID 66 (V): H 9.145 9.145 8.169 0.976 RESID 67 (D): N 126.437 126.437 123.371 3.066 RESID 67 (D): HA 5.319 5.319 4.751 0.568 RESID 67 (D): CA 54.170 54.170 52.088 2.082 RESID 67 (D): CB 43.071 43.071 41.237 1.834 RESID 67 (D): H 8.099 8.099 7.234 0.865 RESID 68 (W): N 125.863 125.863 121.294 4.569 RESID 68 (W): HA 5.540 5.540 4.803 0.737 RESID 68 (W): CA 51.631 51.631 54.257 -2.626 RESID 68 (W): CB 30.303 30.303 32.200 -1.897 RESID 68 (W): H 8.305 8.305 7.674 0.631 RESID 69 (P): HA 3.985 3.985 4.451 -0.466 RESID 69 (P): CA 62.943 62.943 63.050 -0.107 RESID 69 (P): CB 31.544 31.544 30.028 1.516 RESID 70 (F): N 113.153 113.153 119.001 -5.848 RESID 70 (F): HA 4.760 4.760 4.500 0.260 RESID 70 (F): CA 56.067 56.067 58.177 -2.110 RESID 70 (F): CB 39.334 39.334 39.665 -0.331 RESID 70 (F): H 7.237 7.237 8.411 -1.174 RESID 71 (D): N 120.632 120.632 121.117 -0.485 RESID 71 (D): HA 4.282 4.282 4.689 -0.407 RESID 71 (D): CA 55.907 55.907 53.648 2.259 RESID 71 (D): CB 41.099 41.099 39.741 1.358 RESID 71 (D): H 8.514 8.514 7.898 0.616 RESID 73 (G): H 8.510 8.510 7.843 0.667 RESID 74 (A): N 123.138 123.138 122.437 0.701 RESID 74 (A): HA 4.840 4.840 4.159 0.681 RESID 74 (A): CA 50.106 50.106 51.872 -1.766 RESID 74 (A): CB 20.264 20.264 18.052 2.212 RESID 74 (A): H 7.833 7.833 8.020 -0.187 RESID 75 (P): CB 31.456 31.456 31.195 0.261 RESID 79 (K): N 119.944 119.944 119.889 0.055 RESID 79 (K): HA 3.940 3.940 4.501 -0.561 RESID 79 (K): CA 58.824 58.824 57.114 1.710 RESID 79 (K): CB 32.310 32.310 32.557 -0.247 RESID 79 (K): H 8.425 8.425 8.115 0.310 RESID 80 (V): N 116.231 116.231 119.085 -2.854 RESID 80 (V): HA 3.395 3.395 3.603 -0.208 RESID 80 (V): CA 64.913 64.913 63.905 1.008 RESID 80 (V): CB 31.293 31.293 30.562 0.730 RESID 80 (V): H 6.338 6.338 8.059 -1.721 RESID 81 (V): N 118.082 118.082 116.737 1.345 RESID 81 (V): HA 3.185 3.185 3.653 -0.468 RESID 81 (V): CA 68.624 68.624 66.011 2.613 RESID 81 (V): CB 31.645 31.645 30.957 0.688 RESID 81 (V): H 7.362 7.362 7.359 0.003 RESID 82 (E): N 117.196 117.196 119.533 -2.337 RESID 82 (E): HA 3.936 3.936 3.906 0.030 RESID 82 (E): CA 59.494 59.494 59.562 -0.068 RESID 82 (E): CB 29.451 29.451 29.198 0.253 RESID 82 (E): H 7.878 7.878 7.721 0.157 RESID 83 (D): N 121.828 121.828 120.279 1.549 RESID 83 (D): HA 4.239 4.239 4.110 0.129 RESID 83 (D): CA 57.279 57.279 56.287 0.992 RESID 83 (D): CB 38.149 38.149 39.208 -1.059 RESID 83 (D): H 8.156 8.156 7.854 0.302 RESID 84 (W): N 124.374 124.374 121.763 2.611 RESID 84 (W): HA 4.924 4.924 4.108 0.816 RESID 84 (W): CA 60.022 60.022 60.898 -0.875 RESID 84 (W): CB 29.810 29.810 29.703 0.107 RESID 84 (W): H 8.939 8.939 7.613 1.326 RESID 85 (L): N 117.918 117.918 116.760 1.158 RESID 85 (L): HA 3.760 3.760 3.938 -0.178 RESID 85 (L): CA 57.998 57.998 58.628 -0.630 RESID 85 (L): CB 41.329 41.329 41.285 0.043 RESID 85 (L): H 8.723 8.723 8.020 0.703 RESID 86 (S): N 114.182 114.182 115.583 -1.401 RESID 86 (S): HA 4.187 4.187 4.118 0.069 RESID 86 (S): CA 61.997 61.997 61.668 0.329 RESID 86 (S): CB 62.984 62.984 63.281 -0.297 RESID 86 (S): H 8.067 8.067 8.132 -0.065 RESID 87 (L): N 125.441 125.441 122.610 2.831 RESID 87 (L): HA 4.210 4.210 4.144 0.066 RESID 87 (L): CA 58.937 58.937 58.278 0.659 RESID 87 (L): CB 42.579 42.579 41.669 0.910 RESID 87 (L): H 8.300 8.300 8.353 -0.053 RESID 88 (V): N 116.784 116.784 116.042 0.742 RESID 88 (V): HA 3.066 3.066 3.728 -0.662 RESID 88 (V): CA 66.385 66.385 66.934 -0.549 RESID 88 (V): CB 30.764 30.764 31.317 -0.553 RESID 88 (V): H 8.468 8.468 7.786 0.682 RESID 89 (K): N 118.569 118.569 120.166 -1.597 RESID 89 (K): HA 4.025 4.025 4.308 -0.283 RESID 89 (K): CA 59.476 59.476 59.110 0.366 RESID 89 (K): CB 32.856 32.856 32.547 0.309 RESID 89 (K): H 7.652 7.652 8.540 -0.888 RESID 90 (A): N 119.043 119.043 121.681 -2.638 RESID 90 (A): HA 4.151 4.151 4.315 -0.164 RESID 90 (A): CA 55.045 55.045 53.852 1.193 RESID 90 (A): CB 18.454 18.454 19.730 -1.276 RESID 90 (A): H 7.616 7.616 8.006 -0.390 RESID 91 (K): N 117.654 117.654 120.366 -2.712 RESID 91 (K): HA 3.937 3.937 3.920 0.017 RESID 91 (K): CA 57.754 57.754 59.141 -1.387 RESID 91 (K): CB 30.163 30.163 31.966 -1.803 RESID 91 (K): H 8.658 8.658 8.616 0.042 RESID 92 (F): N 113.471 113.471 118.762 -5.291 RESID 92 (F): HA 4.619 4.619 4.384 0.235 RESID 92 (F): CA 58.595 58.595 59.137 -0.542 RESID 92 (F): CB 37.684 37.684 39.220 -1.536 RESID 92 (F): H 7.472 7.472 8.392 -0.920 RESID 93 (C): N 117.138 117.138 118.769 -1.631 RESID 93 (C): HA 4.363 4.363 3.770 0.593 RESID 93 (C): CA 61.964 61.964 59.647 2.317 RESID 93 (C): CB 27.478 27.478 27.107 0.371 RESID 93 (C): H 7.562 7.562 7.268 0.294 RESID 94 (E): N 118.594 118.594 120.016 -1.422 RESID 94 (E): HA 4.127 4.127 4.324 -0.197 RESID 94 (E): CA 58.041 58.041 56.496 1.545 RESID 94 (E): CB 30.073 30.073 30.319 -0.246 RESID 94 (E): H 8.236 8.236 8.308 -0.072 RESID 95 (A): N 121.081 121.081 123.318 -2.237 RESID 95 (A): HA 4.877 4.877 4.761 0.116 RESID 95 (A): CA 49.369 49.369 49.194 0.175 RESID 95 (A): CB 18.124 18.124 19.949 -1.825 RESID 95 (A): H 7.898 7.898 7.813 0.085 RESID 96 (P): HA 4.823 4.823 4.392 0.431 RESID 96 (P): CA 63.967 63.967 63.378 0.589 RESID 96 (P): CB 31.556 31.556 30.494 1.062 RESID 97 (G): N 113.478 113.478 113.106 0.372 RESID 97 (G): CA 45.699 45.699 45.619 0.080 RESID 97 (G): H 9.198 9.198 8.264 0.934 RESID 98 (S): N 115.643 115.643 114.903 0.740 RESID 98 (S): HA 4.560 4.560 4.250 0.310 RESID 98 (S): CA 58.923 58.923 59.313 -0.390 RESID 98 (S): CB 64.427 64.427 64.813 -0.386 RESID 98 (S): H 8.066 8.066 7.329 0.737 RESID 99 (C): N 115.484 115.484 118.022 -2.538 RESID 99 (C): HA 5.397 5.397 5.133 0.264 RESID 99 (C): CA 55.787 55.787 57.303 -1.516 RESID 99 (C): CB 29.985 29.985 32.011 -2.026 RESID 99 (C): H 7.532 7.532 8.011 -0.479 RESID 100 (V): N 128.065 128.065 117.870 10.195 RESID 100 (V): HA 4.308 4.308 4.291 0.017 RESID 100 (V): CA 61.631 61.631 60.042 1.589 RESID 100 (V): CB 34.384 34.384 31.835 2.549 RESID 100 (V): H 8.392 8.392 8.180 0.212 RESID 101 (A): N 130.346 130.346 129.974 0.372 RESID 101 (A): HA 5.760 5.760 4.971 0.789 RESID 101 (A): CA 50.101 50.101 51.432 -1.331 RESID 101 (A): CB 21.118 21.118 19.328 1.790 RESID 101 (A): H 8.882 8.882 8.123 0.759 RESID 102 (V): N 120.866 120.866 118.817 2.049 RESID 102 (V): HA 5.623 5.623 4.697 0.926 RESID 102 (V): CA 58.795 58.795 60.382 -1.587 RESID 102 (V): CB 35.140 35.140 36.362 -1.222 RESID 102 (V): H 9.359 9.359 8.670 0.689 RESID 103 (H): N 120.019 120.019 123.962 -3.943 RESID 103 (H): HA 4.783 4.783 4.898 -0.115 RESID 103 (H): CA 55.292 55.292 56.085 -0.793 RESID 103 (H): CB 33.032 33.032 30.047 2.985 RESID 103 (H): H 8.749 8.749 8.596 0.153 RESID 104 (C): N 118.175 118.175 124.040 -5.865 RESID 104 (C): HA 4.697 4.697 4.732 -0.035 RESID 104 (C): CA 56.265 56.265 56.300 -0.035 RESID 104 (C): CB 33.179 33.179 30.804 2.375 RESID 104 (C): H 8.428 8.428 8.418 0.010 RESID 105 (V): N 125.962 125.962 123.074 2.888 RESID 105 (V): HA 4.219 4.219 4.003 0.216 RESID 105 (V): CA 66.483 66.483 62.483 4.000 RESID 105 (V): CB 32.383 32.383 32.700 -0.317 RESID 105 (V): H 8.422 8.422 8.153 0.269 RESID 106 (A): N 123.180 123.180 122.031 1.149 RESID 106 (A): HA 4.695 4.695 4.231 0.464 RESID 106 (A): CA 52.862 52.862 54.394 -1.532 RESID 106 (A): CB 20.123 20.123 18.381 1.742 RESID 106 (A): H 9.997 9.997 8.258 1.739 RESID 107 (G): N 109.076 109.076 104.919 4.157 RESID 107 (G): CA 46.619 46.619 44.634 1.985 RESID 107 (G): H 8.019 8.019 7.673 0.346 RESID 108 (L): N 117.413 117.413 123.033 -5.620 RESID 108 (L): HA 4.464 4.464 3.799 0.665 RESID 108 (L): CA 55.782 55.782 55.242 0.540 RESID 108 (L): CB 45.820 45.820 41.660 4.160 RESID 108 (L): H 7.598 7.598 8.364 -0.766 RESID 109 (G): N 111.143 111.143 106.925 4.218 RESID 109 (G): CA 47.641 47.641 47.776 -0.136 RESID 109 (G): H 10.576 10.576 8.747 1.829 RESID 110 (R): N 127.464 127.464 123.509 3.955 RESID 110 (R): HA 3.555 3.555 3.847 -0.292 RESID 110 (R): CA 60.426 60.426 59.084 1.342 RESID 110 (R): CB 32.183 32.183 29.372 2.811 RESID 110 (R): H 10.234 10.234 8.442 1.792 RESID 112 (P): HA 3.884 3.884 4.221 -0.337 RESID 112 (P): CA 66.532 66.532 65.499 1.033 RESID 112 (P): CB 30.909 30.909 31.534 -0.625 RESID 113 (V): N 116.720 116.720 119.622 -2.902 RESID 113 (V): HA 3.560 3.560 3.612 -0.052 RESID 113 (V): CA 66.730 66.730 66.698 0.032 RESID 113 (V): CB 30.523 30.523 31.080 -0.557 RESID 113 (V): H 8.340 8.340 8.471 -0.131 RESID 114 (L): N 119.045 119.045 119.912 -0.867 RESID 114 (L): HA 3.658 3.658 4.106 -0.448 RESID 114 (L): CA 58.030 58.030 58.250 -0.220 RESID 114 (L): CB 38.799 38.799 41.072 -2.273 RESID 114 (L): H 6.990 6.990 8.522 -1.532 RESID 115 (V): N 120.270 120.270 118.463 1.807 RESID 115 (V): HA 3.043 3.043 3.360 -0.317 RESID 115 (V): CA 67.509 67.509 65.870 1.639 RESID 115 (V): CB 30.787 30.787 31.584 -0.796 RESID 115 (V): H 7.188 7.188 7.632 -0.444 RESID 116 (A): N 121.280 121.280 122.793 -1.513 RESID 116 (A): HA 3.761 3.761 4.051 -0.290 RESID 116 (A): CA 55.857 55.857 55.140 0.717 RESID 116 (A): CB 17.868 17.868 18.429 -0.561 RESID 116 (A): H 8.649 8.649 8.357 0.292 RESID 117 (L): N 116.557 116.557 120.408 -3.851 RESID 117 (L): HA 3.768 3.768 3.882 -0.114 RESID 117 (L): CA 58.360 58.360 57.710 0.650 RESID 117 (L): CB 43.067 43.067 40.937 2.130 RESID 117 (L): H 8.048 8.048 7.590 0.458 RESID 118 (A): N 119.916 119.916 120.102 -0.186 RESID 118 (A): HA 4.069 4.069 3.515 0.554 RESID 118 (A): CA 55.364 55.364 54.270 1.094 RESID 118 (A): CB 18.627 18.627 17.257 1.370 RESID 118 (A): H 7.691 7.691 6.715 0.976 RESID 119 (L): N 116.962 116.962 119.655 -2.693 RESID 119 (L): HA 3.875 3.875 4.059 -0.184 RESID 119 (L): CA 58.425 58.425 57.581 0.844 RESID 119 (L): CB 39.785 39.785 41.845 -2.060 RESID 119 (L): H 7.988 7.988 7.538 0.450 RESID 120 (I): N 123.209 123.209 119.073 4.136 RESID 120 (I): HA 4.749 4.749 4.015 0.734 RESID 120 (I): CA 64.104 64.104 63.534 0.570 RESID 120 (I): CB 39.242 39.242 37.635 1.607 RESID 120 (I): H 8.643 8.643 8.113 0.530 RESID 121 (E): N 121.219 121.219 118.512 2.707 RESID 121 (E): HA 4.508 4.508 4.006 0.502 RESID 121 (E): CA 59.139 59.139 58.617 0.522 RESID 121 (E): CB 29.233 29.233 28.994 0.239 RESID 121 (E): H 8.680 8.680 7.823 0.857 RESID 122 (S): N 114.306 114.306 113.007 1.299 RESID 122 (S): HA 4.783 4.783 4.250 0.533 RESID 122 (S): CA 58.581 58.581 59.593 -1.012 RESID 122 (S): CB 64.656 64.656 63.660 0.996 RESID 122 (S): H 7.834 7.834 7.824 0.010 RESID 123 (G): N 108.666 108.666 108.246 0.420 RESID 123 (G): CA 45.080 45.080 44.664 0.416 RESID 123 (G): H 7.902 7.902 7.578 0.324 RESID 124 (M): N 123.358 123.358 119.749 3.609 RESID 124 (M): HA 4.258 4.258 4.719 -0.461 RESID 124 (M): CA 56.698 56.698 53.403 3.295 RESID 124 (M): CB 34.104 34.104 36.014 -1.910 RESID 124 (M): H 7.970 7.970 7.425 0.545 RESID 125 (K): N 125.848 125.848 123.780 2.068 RESID 125 (K): HA 4.294 4.294 4.416 -0.122 RESID 125 (K): CA 56.909 56.909 56.316 0.593 RESID 125 (K): CB 32.737 32.737 32.295 0.442 RESID 125 (K): H 8.903 8.903 8.447 0.456 RESID 126 (Y): N 124.016 124.016 128.094 -4.078 RESID 126 (Y): HA 4.060 4.060 3.962 0.098 RESID 126 (Y): CA 61.734 61.734 62.492 -0.758 RESID 126 (Y): CB 37.942 37.942 37.793 0.149 RESID 126 (Y): H 9.242 9.242 9.154 0.088 RESID 127 (E): N 119.702 119.702 118.094 1.608 RESID 127 (E): HA 3.393 3.393 3.211 0.182 RESID 127 (E): CA 60.215 60.215 59.585 0.630 RESID 127 (E): CB 28.985 28.985 28.570 0.415 RESID 127 (E): H 9.102 9.102 8.675 0.427 RESID 128 (D): N 118.661 118.661 119.076 -0.415 RESID 128 (D): HA 4.411 4.411 4.263 0.148 RESID 128 (D): CA 56.574 56.574 57.361 -0.787 RESID 128 (D): CB 40.106 40.106 40.686 -0.580 RESID 128 (D): H 6.782 6.782 8.135 -1.353 RESID 129 (A): N 125.068 125.068 122.622 2.446 RESID 129 (A): HA 4.227 4.227 4.008 0.219 RESID 129 (A): CA 55.412 55.412 55.294 0.118 RESID 129 (A): CB 18.312 18.312 18.410 -0.098 RESID 129 (A): H 8.365 8.365 8.425 -0.060 RESID 130 (I): N 115.533 115.533 119.255 -3.722 RESID 130 (I): HA 3.491 3.491 3.604 -0.113 RESID 130 (I): CA 64.116 64.116 62.622 1.494 RESID 130 (I): CB 36.786 36.786 36.416 0.370 RESID 130 (I): H 8.044 8.044 8.286 -0.242 RESID 131 (Q): N 118.503 118.503 117.809 0.694 RESID 131 (Q): HA 4.016 4.016 3.959 0.057 RESID 131 (Q): CA 58.791 58.791 59.179 -0.388 RESID 131 (Q): CB 28.439 28.439 28.436 0.003 RESID 131 (Q): H 7.426 7.426 8.005 -0.579 RESID 132 (F): N 120.679 120.679 120.680 -0.001 RESID 132 (F): HA 4.323 4.323 4.269 0.054 RESID 132 (F): CA 60.175 60.175 60.017 0.159 RESID 132 (F): CB 39.850 39.850 39.087 0.763 RESID 132 (F): H 8.416 8.416 7.450 0.966 RESID 133 (I): N 116.466 116.466 115.883 0.583 RESID 133 (I): HA 3.489 3.489 3.637 -0.148 RESID 133 (I): CA 63.997 63.997 64.002 -0.005 RESID 133 (I): CB 37.561 37.561 37.642 -0.081 RESID 133 (I): H 7.964 7.964 8.109 -0.145 RESID 134 (R): N 119.204 119.204 119.347 -0.143 RESID 134 (R): HA 4.322 4.322 4.201 0.121 RESID 134 (R): CA 59.160 59.160 58.335 0.825 RESID 134 (R): CB 30.212 30.212 30.664 -0.452 RESID 134 (R): H 8.449 8.449 8.368 0.081 RESID 135 (Q): N 117.511 117.511 118.453 -0.942 RESID 135 (Q): HA 4.037 4.037 4.160 -0.123 RESID 135 (Q): CA 58.337 58.337 58.196 0.141 RESID 135 (Q): CB 28.439 28.439 28.483 -0.044 RESID 135 (Q): H 7.829 7.829 8.010 -0.181 RESID 136 (K): N 116.364 116.364 117.297 -0.933 RESID 136 (K): HA 4.294 4.294 3.972 0.322 RESID 136 (K): CA 56.209 56.209 58.128 -1.919 RESID 136 (K): CB 32.979 32.979 32.392 0.587 RESID 136 (K): H 7.280 7.280 7.884 -0.604 RESID 139 (G): CA 44.845 44.845 45.789 -0.944 RESID 140 (A): N 121.841 121.841 122.118 -0.277 RESID 140 (A): HA 4.356 4.356 4.184 0.172 RESID 140 (A): CA 53.327 53.327 53.487 -0.160 RESID 140 (A): CB 19.574 19.574 19.572 0.002 RESID 140 (A): H 7.553 7.553 7.992 -0.439 RESID 141 (I): N 113.228 113.228 115.700 -2.472 RESID 141 (I): HA 3.338 3.338 4.264 -0.926 RESID 141 (I): CA 65.889 65.889 59.615 6.274 RESID 141 (I): CB 34.188 34.188 38.583 -4.395 RESID 141 (I): H 8.744 8.744 8.109 0.635 RESID 142 (N): N 126.808 126.808 118.106 8.702 RESID 142 (N): HA 4.723 4.723 4.558 0.165 RESID 142 (N): CA 52.083 52.083 55.265 -3.182 RESID 142 (N): CB 37.930 37.930 38.759 -0.829 RESID 142 (N): H 8.538 8.538 8.141 0.397 RESID 144 (K): HA 4.167 4.167 3.976 0.191 RESID 145 (Q): N 120.931 120.931 118.686 2.245 RESID 145 (Q): HA 3.735 3.735 3.998 -0.263 RESID 145 (Q): CA 58.835 58.835 58.365 0.470 RESID 145 (Q): CB 27.803 27.803 27.783 0.020 RESID 145 (Q): H 8.737 8.737 8.211 0.526 RESID 146 (L): N 122.433 122.433 120.419 2.014 RESID 146 (L): HA 3.975 3.975 4.184 -0.209 RESID 146 (L): CA 59.013 59.013 58.661 0.352 RESID 146 (L): CB 41.796 41.796 41.893 -0.097 RESID 146 (L): H 8.917 8.917 8.268 0.649 RESID 147 (T): N 115.378 115.378 113.271 2.107 RESID 147 (T): HA 3.936 3.936 3.895 0.041 RESID 147 (T): CA 66.512 66.512 65.585 0.926 RESID 147 (T): CB 68.865 68.865 68.188 0.677 RESID 147 (T): H 7.948 7.948 7.871 0.077 RESID 148 (Y): N 120.402 120.402 123.694 -3.292 RESID 148 (Y): HA 4.082 4.082 4.168 -0.086 RESID 148 (Y): CA 61.195 61.195 61.533 -0.338 RESID 148 (Y): CB 37.977 37.977 38.234 -0.257 RESID 148 (Y): H 7.366 7.366 8.379 -1.013 RESID 149 (L): N 119.957 119.957 118.871 1.086 RESID 149 (L): HA 3.728 3.728 3.428 0.300 RESID 149 (L): CA 57.541 57.541 56.545 0.996 RESID 149 (L): CB 42.563 42.563 40.545 2.018 RESID 149 (L): H 7.968 7.968 7.596 0.372 RESID 150 (E): N 120.132 120.132 117.500 2.632 RESID 150 (E): HA 2.383 2.383 3.571 -1.188 RESID 150 (E): CA 58.462 58.462 58.674 -0.212 RESID 150 (E): CB 29.581 29.581 29.625 -0.044 RESID 150 (E): H 8.305 8.305 7.398 0.907 RESID 151 (K): N 114.600 114.600 115.815 -1.215 RESID 151 (K): HA 4.071 4.071 4.196 -0.125 RESID 151 (K): CA 55.632 55.632 56.833 -1.201 RESID 151 (K): CB 32.947 32.947 33.507 -0.560 RESID 151 (K): H 7.106 7.106 7.355 -0.249 RESID 152 (Y): N 123.664 123.664 121.871 1.793 RESID 152 (Y): HA 3.775 3.775 4.185 -0.410 RESID 152 (Y): CA 59.659 59.659 58.940 0.719 RESID 152 (Y): CB 38.245 38.245 38.756 -0.511 RESID 152 (Y): H 7.187 7.187 7.579 -0.392 RESID 153 (R): N 130.321 130.321 126.771 3.550 RESID 153 (R): HA 4.765 4.765 4.563 0.202 RESID 153 (R): CA 51.513 51.513 51.984 -0.471 RESID 153 (R): CB 30.180 30.180 31.493 -1.313 RESID 153 (R): H 7.760 7.760 8.002 -0.242 RESID 154 (P): HA 4.640 4.640 4.907 -0.267 RESID 154 (P): CA 62.055 62.055 62.741 -0.686 RESID 154 (P): CB 33.603 33.603 32.316 1.287 RESID 155 (K): N 122.066 122.066 122.206 -0.140 RESID 155 (K): HA 4.438 4.438 4.113 0.325 RESID 155 (K): CA 55.923 55.923 56.645 -0.722 RESID 155 (K): CB 33.443 33.443 32.263 1.180 RESID 155 (K): H 9.586 9.586 8.544 1.042 RESID 156 (Q): N 117.702 117.702 115.924 1.778 RESID 156 (Q): HA 4.366 4.366 4.020 0.346 RESID 156 (Q): CA 56.549 56.549 56.752 -0.202 RESID 156 (Q): CB 26.728 26.728 26.280 0.448 RESID 156 (Q): H 8.334 8.334 8.235 0.099 RESID 157 (R): N 117.466 117.466 118.985 -1.519 RESID 157 (R): HA 4.155 4.155 4.248 -0.093 RESID 157 (R): CA 58.022 58.022 57.642 0.380 RESID 157 (R): CB 30.769 30.769 30.994 -0.226 RESID 157 (R): H 8.983 8.983 8.463 0.520 RESID 158 (L): N 117.973 117.973 117.922 0.051 RESID 158 (L): HA 4.629 4.629 4.211 0.418 RESID 158 (L): CA 53.469 53.469 56.602 -3.133 RESID 158 (L): CB 41.505 41.505 42.398 -0.893 RESID 158 (L): H 8.123 8.123 7.972 0.151 RESID 161 (K): HA 4.113 4.113 4.392 -0.279 RESID 161 (K): CA 56.487 56.487 54.965 1.522 RESID 161 (K): CB 33.174 33.174 34.950 -1.776 RESID 161 (K): H 7.856 7.856 8.390 -0.534 N HA C CA CB H RESID 8 (A): -0.645 -0.226 ----- 0.787 -0.729 0.125 RESID 9 (P): ----- 0.272 ----- 0.350 -0.134 ----- RESID 10 (V): -0.854 0.001 ----- -0.573 -0.401 0.015 RESID 11 (E): 0.834 -0.049 ----- 0.083 0.482 -0.015 RESID 12 (V): -0.282 -0.231 ----- 1.246 1.156 0.303 RESID 13 (S): -1.508 0.316 ----- -1.598 0.949 0.505 RESID 14 (Y): -4.051 -0.199 ----- 1.327 1.284 -0.607 RESID 15 (K): 5.517 -0.569 ----- -0.056 -2.421 0.772 RESID 16 (H): 3.364 -0.249 ----- 1.474 0.409 0.655 RESID 17 (M): 5.251 -2.486 ----- -0.497 -0.578 0.652 RESID 18 (R): 1.235 -0.504 ----- 0.415 -0.283 -2.673 RESID 19 (F): -0.588 0.839 ----- -0.371 -0.207 0.030 RESID 20 (L): 1.212 -0.134 ----- -1.275 2.084 -0.643 RESID 21 (I): 3.986 -0.053 ----- 1.311 0.989 0.204 RESID 25 (P): ----- -0.225 ----- -1.255 2.523 ----- RESID 26 (T): 17.283 ----- ----- ----- ----- -1.625 RESID 28 (A): ----- 0.141 ----- -0.262 -0.403 ----- RESID 29 (T): -6.169 0.474 ----- -0.871 -0.237 -0.091 RESID 30 (L): 3.437 0.075 ----- -0.108 1.416 -0.790 RESID 31 (S): -3.488 ----- ----- ----- ----- -1.505 RESID 32 (T): 0.843 0.042 ----- -0.960 -0.196 -1.076 RESID 33 (F): 1.732 0.230 ----- 0.857 1.131 -0.134 RESID 34 (I): -0.867 0.286 ----- 1.684 -5.840 -0.147 RESID 35 (E): 0.390 0.025 ----- 0.109 0.401 -0.065 RESID 36 (D): 0.636 0.052 ----- 0.636 -0.675 0.198 RESID 37 (L): 2.896 -0.482 ----- 0.825 -1.162 0.529 RESID 38 (K): -1.974 -0.032 ----- -0.001 -0.550 0.389 RESID 39 (K): 4.217 0.044 ----- 0.649 0.267 -0.067 RESID 40 (Y): -4.746 0.051 ----- -0.103 1.450 -0.337 RESID 41 (G): 5.114 ----- ----- 1.666 ----- 0.593 RESID 42 (A): 0.907 0.172 ----- 0.245 -0.836 0.338 RESID 43 (T): -5.475 -0.044 ----- -0.097 0.943 -0.374 RESID 44 (T): 1.106 0.321 ----- 0.727 0.595 0.279 RESID 45 (V): 3.066 0.215 ----- 0.647 2.536 0.296 RESID 46 (V): 6.882 -0.009 ----- -0.115 2.165 0.434 RESID 47 (R): 11.257 0.231 ----- -1.120 0.709 1.177 RESID 49 (C): ----- -0.785 ----- -1.132 12.013 ----- RESID 50 (E): -6.584 -0.184 ----- 0.030 1.746 0.175 RESID 51 (V): 4.906 -0.619 ----- 1.311 -0.206 0.679 RESID 52 (T): 4.205 0.107 ----- -0.138 0.525 0.935 RESID 53 (Y): -1.619 -0.034 ----- -0.963 0.031 -0.258 RESID 54 (D): 0.345 -0.063 ----- -0.215 -0.707 0.767 RESID 55 (K): -1.485 0.010 ----- 0.388 1.081 0.117 RESID 56 (T): 1.458 -0.399 ----- 5.149 -1.331 0.092 RESID 57 (P): ----- -0.223 ----- 0.598 0.167 ----- RESID 58 (L): -0.779 -0.154 ----- 1.763 0.168 -0.972 RESID 59 (E): -0.280 0.298 ----- 0.158 0.111 -0.994 RESID 60 (K): 0.872 -0.139 ----- 1.189 -0.012 0.353 RESID 61 (D): 1.591 0.271 ----- -0.441 1.092 -0.349 RESID 62 (G): -1.944 ----- ----- 0.128 ----- 0.203 RESID 63 (I): 3.622 0.280 ----- -0.917 -0.763 0.079 RESID 64 (T): 0.497 -0.004 ----- 0.420 1.415 -0.520 RESID 65 (V): 0.236 1.113 ----- -2.051 1.660 0.236 RESID 66 (V): 1.461 -0.114 ----- 0.265 3.122 0.976 RESID 67 (D): 3.066 0.568 ----- 2.082 1.834 0.865 RESID 68 (W): 4.569 0.737 ----- -2.626 -1.897 0.631 RESID 69 (P): ----- -0.466 ----- -0.107 1.516 ----- RESID 70 (F): -5.848 0.260 ----- -2.110 -0.331 -1.174 RESID 71 (D): -0.485 -0.407 ----- 2.259 1.358 0.616 RESID 73 (G): ----- ----- ----- ----- ----- 0.667 RESID 74 (A): 0.701 0.681 ----- -1.766 2.212 -0.187 RESID 75 (P): ----- ----- ----- ----- 0.261 ----- RESID 79 (K): 0.055 -0.561 ----- 1.710 -0.247 0.310 RESID 80 (V): -2.854 -0.208 ----- 1.008 0.730 -1.721 RESID 81 (V): 1.345 -0.468 ----- 2.613 0.688 0.003 RESID 82 (E): -2.337 0.030 ----- -0.068 0.253 0.157 RESID 83 (D): 1.549 0.129 ----- 0.992 -1.059 0.302 RESID 84 (W): 2.611 0.816 ----- -0.875 0.107 1.326 RESID 85 (L): 1.158 -0.178 ----- -0.630 0.043 0.703 RESID 86 (S): -1.401 0.069 ----- 0.329 -0.297 -0.065 RESID 87 (L): 2.831 0.066 ----- 0.659 0.910 -0.053 RESID 88 (V): 0.742 -0.662 ----- -0.549 -0.553 0.682 RESID 89 (K): -1.597 -0.283 ----- 0.366 0.309 -0.888 RESID 90 (A): -2.638 -0.164 ----- 1.193 -1.276 -0.390 RESID 91 (K): -2.712 0.017 ----- -1.387 -1.803 0.042 RESID 92 (F): -5.291 0.235 ----- -0.542 -1.536 -0.920 RESID 93 (C): -1.631 0.593 ----- 2.317 0.371 0.294 RESID 94 (E): -1.422 -0.197 ----- 1.545 -0.246 -0.072 RESID 95 (A): -2.237 0.116 ----- 0.175 -1.825 0.085 RESID 96 (P): ----- 0.431 ----- 0.589 1.062 ----- RESID 97 (G): 0.372 ----- ----- 0.080 ----- 0.934 RESID 98 (S): 0.740 0.310 ----- -0.390 -0.386 0.737 RESID 99 (C): -2.538 0.264 ----- -1.516 -2.026 -0.479 RESID 100 (V): 10.195 0.017 ----- 1.589 2.549 0.212 RESID 101 (A): 0.372 0.789 ----- -1.331 1.790 0.759 RESID 102 (V): 2.049 0.926 ----- -1.587 -1.222 0.689 RESID 103 (H): -3.943 -0.115 ----- -0.793 2.985 0.153 RESID 104 (C): -5.865 -0.035 ----- -0.035 2.375 0.010 RESID 105 (V): 2.888 0.216 ----- 4.000 -0.317 0.269 RESID 106 (A): 1.149 0.464 ----- -1.532 1.742 1.739 RESID 107 (G): 4.157 ----- ----- 1.985 ----- 0.346 RESID 108 (L): -5.620 0.665 ----- 0.540 4.160 -0.766 RESID 109 (G): 4.218 ----- ----- -0.136 ----- 1.829 RESID 110 (R): 3.955 -0.292 ----- 1.342 2.811 1.792 RESID 112 (P): ----- -0.337 ----- 1.033 -0.625 ----- RESID 113 (V): -2.902 -0.052 ----- 0.032 -0.557 -0.131 RESID 114 (L): -0.867 -0.448 ----- -0.220 -2.273 -1.532 RESID 115 (V): 1.807 -0.317 ----- 1.639 -0.796 -0.444 RESID 116 (A): -1.513 -0.290 ----- 0.717 -0.561 0.292 RESID 117 (L): -3.851 -0.114 ----- 0.650 2.130 0.458 RESID 118 (A): -0.186 0.554 ----- 1.094 1.370 0.976 RESID 119 (L): -2.693 -0.184 ----- 0.844 -2.060 0.450 RESID 120 (I): 4.136 0.734 ----- 0.570 1.607 0.530 RESID 121 (E): 2.707 0.502 ----- 0.522 0.239 0.857 RESID 122 (S): 1.299 0.533 ----- -1.012 0.996 0.010 RESID 123 (G): 0.420 ----- ----- 0.416 ----- 0.324 RESID 124 (M): 3.609 -0.461 ----- 3.295 -1.910 0.545 RESID 125 (K): 2.068 -0.122 ----- 0.593 0.442 0.456 RESID 126 (Y): -4.078 0.098 ----- -0.758 0.149 0.088 RESID 127 (E): 1.608 0.182 ----- 0.630 0.415 0.427 RESID 128 (D): -0.415 0.148 ----- -0.787 -0.580 -1.353 RESID 129 (A): 2.446 0.219 ----- 0.118 -0.098 -0.060 RESID 130 (I): -3.722 -0.113 ----- 1.494 0.370 -0.242 RESID 131 (Q): 0.694 0.057 ----- -0.388 0.003 -0.579 RESID 132 (F): -0.001 0.054 ----- 0.159 0.763 0.966 RESID 133 (I): 0.583 -0.148 ----- -0.005 -0.081 -0.145 RESID 134 (R): -0.143 0.121 ----- 0.825 -0.452 0.081 RESID 135 (Q): -0.942 -0.123 ----- 0.141 -0.044 -0.181 RESID 136 (K): -0.933 0.322 ----- -1.919 0.587 -0.604 RESID 139 (G): ----- ----- ----- -0.944 ----- ----- RESID 140 (A): -0.277 0.172 ----- -0.160 0.002 -0.439 RESID 141 (I): -2.472 -0.926 ----- 6.274 -4.395 0.635 RESID 142 (N): 8.702 0.165 ----- -3.182 -0.829 0.397 RESID 144 (K): ----- 0.191 ----- ----- ----- ----- RESID 145 (Q): 2.245 -0.263 ----- 0.470 0.020 0.526 RESID 146 (L): 2.014 -0.209 ----- 0.352 -0.097 0.649 RESID 147 (T): 2.107 0.041 ----- 0.926 0.677 0.077 RESID 148 (Y): -3.292 -0.086 ----- -0.338 -0.257 -1.013 RESID 149 (L): 1.086 0.300 ----- 0.996 2.018 0.372 RESID 150 (E): 2.632 -1.188 ----- -0.212 -0.044 0.907 RESID 151 (K): -1.215 -0.125 ----- -1.201 -0.560 -0.249 RESID 152 (Y): 1.793 -0.410 ----- 0.719 -0.511 -0.392 RESID 153 (R): 3.550 0.202 ----- -0.471 -1.313 -0.242 RESID 154 (P): ----- -0.267 ----- -0.686 1.287 ----- RESID 155 (K): -0.140 0.325 ----- -0.722 1.180 1.042 RESID 156 (Q): 1.778 0.346 ----- -0.202 0.448 0.099 RESID 157 (R): -1.519 -0.093 ----- 0.380 -0.226 0.520 RESID 158 (L): 0.051 0.418 ----- -3.133 -0.893 0.151 RESID 161 (K): ----- -0.279 ----- 1.522 -1.776 -0.534 DATA CS_STAT_INFO N RMS: 3.530 ppm Count: 125 Average Difference: -0.588 +/- 3.495 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 145 Average Difference: -0.057 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 135 Average Difference: -0.226 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.756 ppm Count: 129 Average Difference: -0.271 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 127 Average Difference: -0.094 +/- 0.707 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.461 -0.114 RESID 7 (P): CA 62.538 62.538 62.764 -0.226 RESID 7 (P): CB 31.792 31.792 32.701 -0.909 RESID 8 (A): N 126.708 126.708 126.313 0.395 RESID 8 (A): HA 4.611 4.611 4.742 -0.131 RESID 8 (A): CA 50.308 50.308 49.004 1.304 RESID 8 (A): CB 18.205 18.205 19.150 -0.945 RESID 8 (A): H 8.399 8.399 8.183 0.216 RESID 9 (P): HA 4.651 4.651 4.348 0.303 RESID 9 (P): CA 62.583 62.583 62.010 0.573 RESID 9 (P): CB 32.511 32.511 32.391 0.120 RESID 10 (V): N 118.581 118.581 119.858 -1.277 RESID 10 (V): HA 4.301 4.301 4.328 -0.027 RESID 10 (V): CA 60.833 60.833 60.954 -0.121 RESID 10 (V): CB 34.677 34.677 34.293 0.384 RESID 10 (V): H 8.025 8.025 7.988 0.037 RESID 11 (E): N 129.673 129.673 129.408 0.265 RESID 11 (E): HA 5.085 5.085 5.066 0.019 RESID 11 (E): CA 54.747 54.747 54.828 -0.081 RESID 11 (E): CB 32.129 32.129 31.182 0.947 RESID 11 (E): H 8.723 8.723 8.787 -0.064 RESID 12 (V): N 127.093 127.093 127.732 -0.639 RESID 12 (V): HA 4.283 4.283 4.478 -0.195 RESID 12 (V): CA 61.596 61.596 60.483 1.113 RESID 12 (V): CB 34.546 34.546 34.449 0.097 RESID 12 (V): H 9.247 9.247 9.136 0.111 RESID 13 (S): N 123.385 123.385 125.027 -1.642 RESID 13 (S): HA 5.302 5.302 4.916 0.386 RESID 13 (S): CA 56.409 56.409 58.360 -1.951 RESID 13 (S): CB 64.981 64.981 64.119 0.862 RESID 13 (S): H 9.001 9.001 8.376 0.625 RESID 14 (Y): N 124.413 124.413 127.673 -3.260 RESID 14 (Y): HA 4.537 4.537 4.618 -0.081 RESID 14 (Y): CA 58.233 58.233 57.624 0.609 RESID 14 (Y): CB 41.579 41.579 40.047 1.532 RESID 14 (Y): H 8.347 8.347 9.067 -0.720 RESID 15 (K): N 125.130 125.130 119.482 5.648 RESID 15 (K): HA 3.399 3.399 3.972 -0.573 RESID 15 (K): CA 58.374 58.374 58.403 -0.029 RESID 15 (K): CB 29.894 29.894 32.324 -2.430 RESID 15 (K): H 8.820 8.820 7.990 0.830 RESID 16 (H): N 121.278 121.278 118.021 3.257 RESID 16 (H): HA 4.450 4.450 4.720 -0.270 RESID 16 (H): CA 56.738 56.738 55.288 1.450 RESID 16 (H): CB 30.229 30.229 29.858 0.371 RESID 16 (H): H 8.784 8.784 8.150 0.634 RESID 17 (M): N 120.113 120.113 114.854 5.259 RESID 17 (M): HA 2.326 2.326 4.797 -2.471 RESID 17 (M): CA 54.714 54.714 55.194 -0.479 RESID 17 (M): CB 34.848 34.848 35.480 -0.632 RESID 17 (M): H 8.106 8.106 7.443 0.663 RESID 18 (R): N 121.252 121.252 119.932 1.320 RESID 18 (R): HA 4.839 4.839 5.325 -0.486 RESID 18 (R): CA 56.794 56.794 56.465 0.328 RESID 18 (R): CB 33.816 33.816 34.093 -0.276 RESID 18 (R): H 5.904 5.904 8.646 -2.742 RESID 19 (F): N 121.195 121.195 121.891 -0.696 RESID 19 (F): HA 6.000 6.000 5.156 0.844 RESID 19 (F): CA 55.618 55.618 55.836 -0.218 RESID 19 (F): CB 43.616 43.616 43.833 -0.216 RESID 19 (F): H 9.178 9.178 9.284 -0.106 RESID 20 (L): N 123.804 123.804 122.578 1.226 RESID 20 (L): HA 5.110 5.110 5.295 -0.185 RESID 20 (L): CA 52.568 52.568 53.764 -1.196 RESID 20 (L): CB 46.883 46.883 44.727 2.156 RESID 20 (L): H 8.601 8.601 9.263 -0.662 RESID 21 (I): N 126.661 126.661 123.031 3.630 RESID 21 (I): HA 5.131 5.131 5.270 -0.139 RESID 21 (I): CA 60.828 60.828 58.892 1.936 RESID 21 (I): CB 38.209 38.209 37.340 0.869 RESID 21 (I): H 9.323 9.323 9.158 0.165 RESID 25 (P): HA 4.329 4.329 4.555 -0.226 RESID 25 (P): CA 61.818 61.818 63.421 -1.603 RESID 25 (P): CB 32.524 32.524 32.300 0.224 RESID 26 (T): N 131.812 131.812 117.193 14.619 RESID 26 (T): H 6.781 6.781 8.470 -1.689 RESID 28 (A): HA 4.344 4.344 4.168 0.176 RESID 28 (A): CA 54.021 54.021 53.337 0.684 RESID 28 (A): CB 19.183 19.183 18.953 0.230 RESID 29 (T): N 104.375 104.375 110.706 -6.331 RESID 29 (T): HA 4.847 4.847 4.281 0.566 RESID 29 (T): CA 60.370 60.370 61.094 -0.724 RESID 29 (T): CB 69.135 69.135 70.178 -1.043 RESID 29 (T): H 7.642 7.642 7.558 0.084 RESID 30 (L): N 124.383 124.383 120.364 4.019 RESID 30 (L): HA 4.013 4.013 4.211 -0.198 RESID 30 (L): CA 57.711 57.711 55.838 1.873 RESID 30 (L): CB 42.354 42.354 41.111 1.243 RESID 30 (L): H 7.356 7.356 8.081 -0.725 RESID 31 (S): N 111.792 111.792 114.178 -2.386 RESID 31 (S): H 6.915 6.915 8.473 -1.558 RESID 32 (T): N 116.374 116.374 118.498 -2.124 RESID 32 (T): HA 4.109 4.109 4.203 -0.094 RESID 32 (T): CA 65.142 65.142 65.283 -0.141 RESID 32 (T): CB 68.628 68.628 68.905 -0.277 RESID 32 (T): H 7.589 7.589 8.360 -0.771 RESID 33 (F): N 124.790 124.790 123.063 1.727 RESID 33 (F): HA 4.475 4.475 4.178 0.297 RESID 33 (F): CA 61.050 61.050 61.405 -0.355 RESID 33 (F): CB 39.839 39.839 38.667 1.172 RESID 33 (F): H 7.644 7.644 8.369 -0.725 RESID 34 (I): N 117.776 117.776 116.996 0.780 RESID 34 (I): HA 3.347 3.347 3.015 0.332 RESID 34 (I): CA 67.022 67.022 64.496 2.526 RESID 34 (I): CB 31.646 31.646 37.487 -5.841 RESID 34 (I): H 8.535 8.535 7.622 0.913 RESID 35 (E): N 119.202 119.202 118.978 0.224 RESID 35 (E): HA 3.927 3.927 3.905 0.022 RESID 35 (E): CA 59.746 59.746 59.637 0.109 RESID 35 (E): CB 29.375 29.375 28.975 0.400 RESID 35 (E): H 7.512 7.512 7.666 -0.154 RESID 36 (D): N 121.117 121.117 120.452 0.665 RESID 36 (D): HA 4.554 4.554 4.515 0.039 RESID 36 (D): CA 57.938 57.938 57.295 0.642 RESID 36 (D): CB 40.119 40.119 40.814 -0.695 RESID 36 (D): H 8.049 8.049 7.942 0.107 RESID 37 (L): N 119.257 119.257 116.509 2.748 RESID 37 (L): HA 3.753 3.753 4.197 -0.444 RESID 37 (L): CA 58.503 58.503 57.623 0.880 RESID 37 (L): CB 39.960 39.960 41.179 -1.219 RESID 37 (L): H 8.016 8.016 7.476 0.540 RESID 38 (K): N 117.743 117.743 119.437 -1.694 RESID 38 (K): HA 4.098 4.098 4.097 0.001 RESID 38 (K): CA 59.304 59.304 59.224 0.080 RESID 38 (K): CB 32.268 32.268 32.866 -0.598 RESID 38 (K): H 8.336 8.336 7.927 0.409 RESID 39 (K): N 122.164 122.164 117.930 4.234 RESID 39 (K): HA 4.156 4.156 4.084 0.072 RESID 39 (K): CA 59.433 59.433 58.829 0.604 RESID 39 (K): CB 32.411 32.411 32.099 0.312 RESID 39 (K): H 8.113 8.113 8.163 -0.050 RESID 40 (Y): N 114.347 114.347 118.040 -3.693 RESID 40 (Y): HA 4.395 4.395 4.308 0.087 RESID 40 (Y): CA 59.650 59.650 59.284 0.366 RESID 40 (Y): CB 39.696 39.696 38.320 1.376 RESID 40 (Y): H 7.626 7.626 7.962 -0.336 RESID 41 (G): N 109.921 109.921 105.508 4.413 RESID 41 (G): CA 46.766 46.766 44.943 1.823 RESID 41 (G): H 7.878 7.878 7.464 0.414 RESID 42 (A): N 123.757 123.757 123.600 0.157 RESID 42 (A): HA 5.158 5.158 4.727 0.431 RESID 42 (A): CA 51.138 51.138 51.965 -0.827 RESID 42 (A): CB 19.909 19.909 19.440 0.469 RESID 42 (A): H 8.544 8.544 7.613 0.931 RESID 43 (T): N 109.574 109.574 115.307 -5.733 RESID 43 (T): HA 4.479 4.479 4.389 0.090 RESID 43 (T): CA 61.144 61.144 61.236 -0.092 RESID 43 (T): CB 69.180 69.180 68.803 0.377 RESID 43 (T): H 7.969 7.969 8.364 -0.395 RESID 44 (T): N 118.101 118.101 116.360 1.741 RESID 44 (T): HA 5.226 5.226 4.979 0.247 RESID 44 (T): CA 62.061 62.061 62.031 0.030 RESID 44 (T): CB 72.595 72.595 72.497 0.098 RESID 44 (T): H 7.458 7.458 7.141 0.317 RESID 45 (V): N 127.571 127.571 123.613 3.958 RESID 45 (V): HA 4.702 4.702 4.446 0.256 RESID 45 (V): CA 60.504 60.504 61.179 -0.675 RESID 45 (V): CB 35.182 35.182 33.068 2.114 RESID 45 (V): H 9.398 9.398 8.910 0.488 RESID 46 (V): N 129.011 129.011 120.809 8.202 RESID 46 (V): HA 4.330 4.330 4.312 0.018 RESID 46 (V): CA 61.517 61.517 62.644 -1.127 RESID 46 (V): CB 32.232 32.232 30.192 2.040 RESID 46 (V): H 9.342 9.342 9.033 0.309 RESID 47 (R): N 129.852 129.852 119.143 10.709 RESID 47 (R): HA 4.295 4.295 4.032 0.263 RESID 47 (R): CA 56.019 56.019 56.954 -0.935 RESID 47 (R): CB 30.817 30.817 30.062 0.755 RESID 47 (R): H 9.037 9.037 7.893 1.144 RESID 49 (C): HA 3.934 3.934 4.615 -0.681 RESID 49 (C): CA 55.688 55.688 57.437 -1.749 RESID 49 (C): CB 41.121 41.121 29.080 12.041 RESID 50 (E): N 114.931 114.931 120.861 -5.930 RESID 50 (E): HA 4.086 4.086 4.177 -0.091 RESID 50 (E): CA 56.300 56.300 56.617 -0.317 RESID 50 (E): CB 29.445 29.445 27.150 2.295 RESID 50 (E): H 8.669 8.669 8.412 0.257 RESID 51 (V): N 122.453 122.453 118.093 4.360 RESID 51 (V): HA 3.421 3.421 4.057 -0.636 RESID 51 (V): CA 64.120 64.120 62.433 1.687 RESID 51 (V): CB 32.030 32.030 31.984 0.046 RESID 51 (V): H 8.356 8.356 7.731 0.625 RESID 52 (T): N 118.382 118.382 114.775 3.607 RESID 52 (T): HA 4.525 4.525 4.356 0.169 RESID 52 (T): CA 61.197 61.197 61.668 -0.471 RESID 52 (T): CB 69.429 69.429 69.129 0.300 RESID 52 (T): H 8.936 8.936 8.018 0.918 RESID 53 (Y): N 116.747 116.747 118.091 -1.344 RESID 53 (Y): HA 4.762 4.762 4.784 -0.022 RESID 53 (Y): CA 55.653 55.653 56.508 -0.855 RESID 53 (Y): CB 39.833 39.833 39.766 0.068 RESID 53 (Y): H 7.040 7.040 7.385 -0.345 RESID 54 (D): N 123.720 123.720 123.881 -0.161 RESID 54 (D): HA 4.508 4.508 4.559 -0.051 RESID 54 (D): CA 53.571 53.571 54.234 -0.663 RESID 54 (D): CB 41.364 41.364 42.114 -0.750 RESID 54 (D): H 9.280 9.280 8.594 0.686 RESID 55 (K): N 121.455 121.455 121.770 -0.315 RESID 55 (K): HA 4.519 4.519 4.549 -0.030 RESID 55 (K): CA 56.944 56.944 56.343 0.601 RESID 55 (K): CB 32.940 32.940 31.642 1.298 RESID 55 (K): H 8.497 8.497 8.282 0.215 RESID 56 (T): N 120.743 120.743 119.259 1.484 RESID 56 (T): HA 4.120 4.120 4.519 -0.399 RESID 56 (T): CA 68.652 68.652 63.509 5.143 RESID 56 (T): CB 66.508 66.508 67.817 -1.309 RESID 56 (T): H 8.701 8.701 8.620 0.081 RESID 57 (P): HA 4.291 4.291 4.511 -0.220 RESID 57 (P): CA 65.833 65.833 65.293 0.540 RESID 57 (P): CB 31.390 31.390 31.200 0.190 RESID 58 (L): N 116.313 116.313 116.671 -0.358 RESID 58 (L): HA 4.054 4.054 4.183 -0.129 RESID 58 (L): CA 59.142 59.142 57.350 1.792 RESID 58 (L): CB 40.354 40.354 40.263 0.091 RESID 58 (L): H 7.170 7.170 8.134 -0.964 RESID 59 (E): N 120.470 120.470 120.704 -0.234 RESID 59 (E): HA 4.391 4.391 4.083 0.308 RESID 59 (E): CA 59.104 59.104 58.933 0.171 RESID 59 (E): CB 29.326 29.326 29.239 0.087 RESID 59 (E): H 7.794 7.794 8.766 -0.972 RESID 60 (K): N 119.911 119.911 118.915 0.996 RESID 60 (K): HA 4.108 4.108 4.244 -0.136 RESID 60 (K): CA 58.555 58.555 57.320 1.235 RESID 60 (K): CB 32.063 32.063 32.072 -0.009 RESID 60 (K): H 8.246 8.246 7.862 0.384 RESID 61 (D): N 119.142 119.142 117.698 1.444 RESID 61 (D): HA 4.970 4.970 4.689 0.281 RESID 61 (D): CA 53.779 53.779 54.440 -0.661 RESID 61 (D): CB 41.887 41.887 40.821 1.066 RESID 61 (D): H 7.235 7.235 7.594 -0.359 RESID 62 (G): N 105.820 105.820 107.703 -1.883 RESID 62 (G): CA 46.042 46.042 45.911 0.131 RESID 62 (G): H 7.742 7.742 7.544 0.198 RESID 63 (I): N 123.074 123.074 119.602 3.472 RESID 63 (I): HA 4.338 4.338 4.081 0.257 RESID 63 (I): CA 59.530 59.530 60.221 -0.691 RESID 63 (I): CB 38.518 38.518 39.276 -0.758 RESID 63 (I): H 7.870 7.870 7.732 0.138 RESID 64 (T): N 123.510 123.510 122.649 0.861 RESID 64 (T): HA 4.316 4.316 4.297 0.019 RESID 64 (T): CA 63.015 63.015 62.764 0.251 RESID 64 (T): CB 70.376 70.376 69.299 1.077 RESID 64 (T): H 8.200 8.200 8.673 -0.473 RESID 65 (V): N 128.299 128.299 127.842 0.457 RESID 65 (V): HA 5.048 5.048 3.983 1.065 RESID 65 (V): CA 61.047 61.047 62.435 -1.388 RESID 65 (V): CB 33.117 33.117 32.368 0.749 RESID 65 (V): H 8.919 8.919 8.675 0.244 RESID 66 (V): N 129.962 129.962 129.685 0.277 RESID 66 (V): HA 3.927 3.927 3.925 0.002 RESID 66 (V): CA 60.683 60.683 61.336 -0.652 RESID 66 (V): CB 33.620 33.620 31.253 2.367 RESID 66 (V): H 9.145 9.145 8.005 1.140 RESID 67 (D): N 126.437 126.437 123.978 2.459 RESID 67 (D): HA 5.319 5.319 4.651 0.668 RESID 67 (D): CA 54.170 54.170 51.890 2.280 RESID 67 (D): CB 43.071 43.071 41.194 1.877 RESID 67 (D): H 8.099 8.099 7.107 0.992 RESID 68 (W): N 125.863 125.863 121.319 4.544 RESID 68 (W): HA 5.540 5.540 4.878 0.662 RESID 68 (W): CA 51.631 51.631 54.061 -2.430 RESID 68 (W): CB 30.303 30.303 31.962 -1.659 RESID 68 (W): H 8.305 8.305 7.504 0.801 RESID 69 (P): HA 3.985 3.985 4.581 -0.596 RESID 69 (P): CA 62.943 62.943 63.160 -0.216 RESID 69 (P): CB 31.544 31.544 30.358 1.186 RESID 70 (F): N 113.153 113.153 118.413 -5.260 RESID 70 (F): HA 4.760 4.760 4.298 0.462 RESID 70 (F): CA 56.067 56.067 59.568 -3.501 RESID 70 (F): CB 39.334 39.334 38.905 0.429 RESID 70 (F): H 7.237 7.237 8.560 -1.323 RESID 71 (D): N 120.632 120.632 117.299 3.333 RESID 71 (D): HA 4.282 4.282 4.773 -0.491 RESID 71 (D): CA 55.907 55.907 53.723 2.184 RESID 71 (D): CB 41.099 41.099 43.462 -2.363 RESID 71 (D): H 8.514 8.514 7.797 0.717 RESID 73 (G): H 8.510 8.510 8.179 0.331 RESID 74 (A): N 123.138 123.138 122.039 1.099 RESID 74 (A): HA 4.840 4.840 4.774 0.066 RESID 74 (A): CA 50.106 50.106 49.763 0.343 RESID 74 (A): CB 20.264 20.264 20.320 -0.056 RESID 74 (A): H 7.833 7.833 7.992 -0.159 RESID 75 (P): CB 31.456 31.456 31.519 -0.063 RESID 79 (K): N 119.944 119.944 118.634 1.310 RESID 79 (K): HA 3.940 3.940 4.365 -0.425 RESID 79 (K): CA 58.824 58.824 57.253 1.571 RESID 79 (K): CB 32.310 32.310 33.048 -0.738 RESID 79 (K): H 8.425 8.425 7.429 0.996 RESID 80 (V): N 116.231 116.231 119.560 -3.329 RESID 80 (V): HA 3.395 3.395 3.780 -0.385 RESID 80 (V): CA 64.913 64.913 64.909 0.004 RESID 80 (V): CB 31.293 31.293 30.798 0.495 RESID 80 (V): H 6.338 6.338 7.759 -1.421 RESID 81 (V): N 118.082 118.082 115.949 2.133 RESID 81 (V): HA 3.185 3.185 3.649 -0.464 RESID 81 (V): CA 68.624 68.624 66.511 2.113 RESID 81 (V): CB 31.645 31.645 31.109 0.536 RESID 81 (V): H 7.362 7.362 8.001 -0.639 RESID 82 (E): N 117.196 117.196 120.838 -3.642 RESID 82 (E): HA 3.936 3.936 3.850 0.086 RESID 82 (E): CA 59.494 59.494 59.879 -0.385 RESID 82 (E): CB 29.451 29.451 29.113 0.338 RESID 82 (E): H 7.878 7.878 8.094 -0.216 RESID 83 (D): N 121.828 121.828 119.293 2.535 RESID 83 (D): HA 4.239 4.239 4.015 0.224 RESID 83 (D): CA 57.279 57.279 55.925 1.354 RESID 83 (D): CB 38.149 38.149 38.972 -0.823 RESID 83 (D): H 8.156 8.156 7.485 0.671 RESID 84 (W): N 124.374 124.374 121.717 2.657 RESID 84 (W): HA 4.924 4.924 4.177 0.747 RESID 84 (W): CA 60.022 60.022 60.693 -0.671 RESID 84 (W): CB 29.810 29.810 29.758 0.052 RESID 84 (W): H 8.939 8.939 8.114 0.825 RESID 85 (L): N 117.918 117.918 116.845 1.073 RESID 85 (L): HA 3.760 3.760 4.040 -0.280 RESID 85 (L): CA 57.998 57.998 57.110 0.888 RESID 85 (L): CB 41.329 41.329 40.316 1.012 RESID 85 (L): H 8.723 8.723 8.037 0.686 RESID 86 (S): N 114.182 114.182 115.136 -0.954 RESID 86 (S): HA 4.187 4.187 4.130 0.057 RESID 86 (S): CA 61.997 61.997 61.754 0.243 RESID 86 (S): CB 62.984 62.984 63.292 -0.308 RESID 86 (S): H 8.067 8.067 7.953 0.114 RESID 87 (L): N 125.441 125.441 122.772 2.669 RESID 87 (L): HA 4.210 4.210 4.092 0.118 RESID 87 (L): CA 58.937 58.937 58.204 0.733 RESID 87 (L): CB 42.579 42.579 41.719 0.860 RESID 87 (L): H 8.300 8.300 8.316 -0.016 RESID 88 (V): N 116.784 116.784 119.252 -2.468 RESID 88 (V): HA 3.066 3.066 3.667 -0.601 RESID 88 (V): CA 66.385 66.385 67.299 -0.913 RESID 88 (V): CB 30.764 30.764 31.405 -0.641 RESID 88 (V): H 8.468 8.468 7.892 0.576 RESID 89 (K): N 118.569 118.569 118.635 -0.066 RESID 89 (K): HA 4.025 4.025 4.348 -0.323 RESID 89 (K): CA 59.476 59.476 58.901 0.575 RESID 89 (K): CB 32.856 32.856 32.411 0.445 RESID 89 (K): H 7.652 7.652 8.551 -0.899 RESID 90 (A): N 119.043 119.043 121.709 -2.666 RESID 90 (A): HA 4.151 4.151 4.277 -0.126 RESID 90 (A): CA 55.045 55.045 53.983 1.062 RESID 90 (A): CB 18.454 18.454 19.645 -1.191 RESID 90 (A): H 7.616 7.616 7.885 -0.269 RESID 91 (K): N 117.654 117.654 120.497 -2.843 RESID 91 (K): HA 3.937 3.937 3.893 0.044 RESID 91 (K): CA 57.754 57.754 59.175 -1.421 RESID 91 (K): CB 30.163 30.163 31.931 -1.768 RESID 91 (K): H 8.658 8.658 8.637 0.021 RESID 92 (F): N 113.471 113.471 118.496 -5.025 RESID 92 (F): HA 4.619 4.619 4.424 0.195 RESID 92 (F): CA 58.595 58.595 59.026 -0.431 RESID 92 (F): CB 37.684 37.684 39.111 -1.427 RESID 92 (F): H 7.472 7.472 8.406 -0.934 RESID 93 (C): N 117.138 117.138 119.371 -2.233 RESID 93 (C): HA 4.363 4.363 3.780 0.583 RESID 93 (C): CA 61.964 61.964 59.631 2.333 RESID 93 (C): CB 27.478 27.478 27.434 0.044 RESID 93 (C): H 7.562 7.562 7.616 -0.054 RESID 94 (E): N 118.594 118.594 119.998 -1.404 RESID 94 (E): HA 4.127 4.127 4.314 -0.187 RESID 94 (E): CA 58.041 58.041 56.471 1.570 RESID 94 (E): CB 30.073 30.073 30.254 -0.181 RESID 94 (E): H 8.236 8.236 8.341 -0.105 RESID 95 (A): N 121.081 121.081 123.240 -2.159 RESID 95 (A): HA 4.877 4.877 4.737 0.140 RESID 95 (A): CA 49.369 49.369 49.193 0.176 RESID 95 (A): CB 18.124 18.124 20.550 -2.426 RESID 95 (A): H 7.898 7.898 7.984 -0.086 RESID 96 (P): HA 4.823 4.823 4.378 0.445 RESID 96 (P): CA 63.967 63.967 63.375 0.592 RESID 96 (P): CB 31.556 31.556 30.420 1.136 RESID 97 (G): N 113.478 113.478 113.411 0.067 RESID 97 (G): CA 45.699 45.699 45.780 -0.081 RESID 97 (G): H 9.198 9.198 8.247 0.951 RESID 98 (S): N 115.643 115.643 114.582 1.061 RESID 98 (S): HA 4.560 4.560 4.268 0.292 RESID 98 (S): CA 58.923 58.923 60.239 -1.316 RESID 98 (S): CB 64.427 64.427 64.212 0.215 RESID 98 (S): H 8.066 8.066 8.052 0.014 RESID 99 (C): N 115.484 115.484 117.336 -1.852 RESID 99 (C): HA 5.397 5.397 5.088 0.309 RESID 99 (C): CA 55.787 55.787 57.363 -1.576 RESID 99 (C): CB 29.985 29.985 30.927 -0.942 RESID 99 (C): H 7.532 7.532 7.837 -0.305 RESID 100 (V): N 128.065 128.065 117.206 10.859 RESID 100 (V): HA 4.308 4.308 4.230 0.078 RESID 100 (V): CA 61.631 61.631 60.148 1.483 RESID 100 (V): CB 34.384 34.384 31.957 2.427 RESID 100 (V): H 8.392 8.392 8.166 0.226 RESID 101 (A): N 130.346 130.346 130.016 0.330 RESID 101 (A): HA 5.760 5.760 4.902 0.858 RESID 101 (A): CA 50.101 50.101 51.497 -1.396 RESID 101 (A): CB 21.118 21.118 19.229 1.889 RESID 101 (A): H 8.882 8.882 8.143 0.739 RESID 102 (V): N 120.866 120.866 117.537 3.329 RESID 102 (V): HA 5.623 5.623 4.600 1.023 RESID 102 (V): CA 58.795 58.795 60.284 -1.489 RESID 102 (V): CB 35.140 35.140 36.384 -1.244 RESID 102 (V): H 9.359 9.359 8.837 0.522 RESID 103 (H): N 120.019 120.019 123.701 -3.682 RESID 103 (H): HA 4.783 4.783 4.819 -0.036 RESID 103 (H): CA 55.292 55.292 56.748 -1.456 RESID 103 (H): CB 33.032 33.032 29.569 3.463 RESID 103 (H): H 8.749 8.749 8.530 0.219 RESID 104 (C): N 118.175 118.175 124.404 -6.229 RESID 104 (C): HA 4.697 4.697 4.751 -0.054 RESID 104 (C): CA 56.265 56.265 56.885 -0.620 RESID 104 (C): CB 33.179 33.179 30.985 2.194 RESID 104 (C): H 8.428 8.428 8.243 0.185 RESID 105 (V): N 125.962 125.962 120.970 4.992 RESID 105 (V): HA 4.219 4.219 4.244 -0.025 RESID 105 (V): CA 66.483 66.483 62.260 4.223 RESID 105 (V): CB 32.383 32.383 32.184 0.199 RESID 105 (V): H 8.422 8.422 8.109 0.313 RESID 106 (A): N 123.180 123.180 122.288 0.892 RESID 106 (A): HA 4.695 4.695 4.225 0.470 RESID 106 (A): CA 52.862 52.862 54.241 -1.379 RESID 106 (A): CB 20.123 20.123 18.894 1.229 RESID 106 (A): H 9.997 9.997 8.427 1.570 RESID 107 (G): N 109.076 109.076 105.089 3.987 RESID 107 (G): CA 46.619 46.619 44.643 1.976 RESID 107 (G): H 8.019 8.019 7.773 0.246 RESID 108 (L): N 117.413 117.413 123.149 -5.736 RESID 108 (L): HA 4.464 4.464 3.781 0.683 RESID 108 (L): CA 55.782 55.782 55.310 0.472 RESID 108 (L): CB 45.820 45.820 41.737 4.083 RESID 108 (L): H 7.598 7.598 8.360 -0.762 RESID 109 (G): N 111.143 111.143 107.323 3.820 RESID 109 (G): CA 47.641 47.641 47.594 0.047 RESID 109 (G): H 10.576 10.576 8.799 1.777 RESID 110 (R): N 127.464 127.464 123.980 3.484 RESID 110 (R): HA 3.555 3.555 3.827 -0.272 RESID 110 (R): CA 60.426 60.426 58.546 1.880 RESID 110 (R): CB 32.183 32.183 28.845 3.338 RESID 110 (R): H 10.234 10.234 8.421 1.813 RESID 112 (P): HA 3.884 3.884 4.242 -0.358 RESID 112 (P): CA 66.532 66.532 65.517 1.015 RESID 112 (P): CB 30.909 30.909 31.557 -0.648 RESID 113 (V): N 116.720 116.720 119.212 -2.492 RESID 113 (V): HA 3.560 3.560 3.593 -0.033 RESID 113 (V): CA 66.730 66.730 66.963 -0.233 RESID 113 (V): CB 30.523 30.523 31.122 -0.599 RESID 113 (V): H 8.340 8.340 8.534 -0.194 RESID 114 (L): N 119.045 119.045 119.495 -0.450 RESID 114 (L): HA 3.658 3.658 4.212 -0.554 RESID 114 (L): CA 58.030 58.030 57.940 0.090 RESID 114 (L): CB 38.799 38.799 40.655 -1.856 RESID 114 (L): H 6.990 6.990 8.533 -1.543 RESID 115 (V): N 120.270 120.270 119.099 1.171 RESID 115 (V): HA 3.043 3.043 3.513 -0.470 RESID 115 (V): CA 67.509 67.509 65.434 2.075 RESID 115 (V): CB 30.787 30.787 31.069 -0.282 RESID 115 (V): H 7.188 7.188 7.860 -0.672 RESID 116 (A): N 121.280 121.280 122.318 -1.038 RESID 116 (A): HA 3.761 3.761 4.084 -0.323 RESID 116 (A): CA 55.857 55.857 55.275 0.582 RESID 116 (A): CB 17.868 17.868 18.371 -0.503 RESID 116 (A): H 8.649 8.649 8.480 0.169 RESID 117 (L): N 116.557 116.557 120.578 -4.021 RESID 117 (L): HA 3.768 3.768 3.891 -0.123 RESID 117 (L): CA 58.360 58.360 57.675 0.685 RESID 117 (L): CB 43.067 43.067 40.845 2.222 RESID 117 (L): H 8.048 8.048 7.534 0.514 RESID 118 (A): N 119.916 119.916 120.210 -0.294 RESID 118 (A): HA 4.069 4.069 3.531 0.538 RESID 118 (A): CA 55.364 55.364 54.300 1.065 RESID 118 (A): CB 18.627 18.627 17.215 1.412 RESID 118 (A): H 7.691 7.691 6.780 0.911 RESID 119 (L): N 116.962 116.962 119.680 -2.718 RESID 119 (L): HA 3.875 3.875 4.076 -0.201 RESID 119 (L): CA 58.425 58.425 57.545 0.880 RESID 119 (L): CB 39.785 39.785 41.604 -1.819 RESID 119 (L): H 7.988 7.988 7.592 0.396 RESID 120 (I): N 123.209 123.209 119.319 3.890 RESID 120 (I): HA 4.749 4.749 3.984 0.765 RESID 120 (I): CA 64.104 64.104 63.645 0.459 RESID 120 (I): CB 39.242 39.242 37.611 1.631 RESID 120 (I): H 8.643 8.643 7.942 0.701 RESID 121 (E): N 121.219 121.219 119.164 2.055 RESID 121 (E): HA 4.508 4.508 3.974 0.534 RESID 121 (E): CA 59.139 59.139 59.234 -0.095 RESID 121 (E): CB 29.233 29.233 28.903 0.330 RESID 121 (E): H 8.680 8.680 7.816 0.864 RESID 122 (S): N 114.306 114.306 112.466 1.840 RESID 122 (S): HA 4.783 4.783 4.309 0.474 RESID 122 (S): CA 58.581 58.581 59.944 -1.363 RESID 122 (S): CB 64.656 64.656 63.872 0.784 RESID 122 (S): H 7.834 7.834 7.819 0.015 RESID 123 (G): N 108.666 108.666 109.219 -0.553 RESID 123 (G): CA 45.080 45.080 44.575 0.505 RESID 123 (G): H 7.902 7.902 7.925 -0.023 RESID 124 (M): N 123.358 123.358 119.828 3.530 RESID 124 (M): HA 4.258 4.258 4.713 -0.455 RESID 124 (M): CA 56.698 56.698 53.589 3.109 RESID 124 (M): CB 34.104 34.104 35.519 -1.415 RESID 124 (M): H 7.970 7.970 7.551 0.419 RESID 125 (K): N 125.848 125.848 123.492 2.356 RESID 125 (K): HA 4.294 4.294 4.436 -0.142 RESID 125 (K): CA 56.909 56.909 55.244 1.665 RESID 125 (K): CB 32.737 32.737 32.258 0.479 RESID 125 (K): H 8.903 8.903 8.540 0.363 RESID 126 (Y): N 124.016 124.016 128.055 -4.039 RESID 126 (Y): HA 4.060 4.060 4.001 0.059 RESID 126 (Y): CA 61.734 61.734 62.505 -0.771 RESID 126 (Y): CB 37.942 37.942 38.054 -0.112 RESID 126 (Y): H 9.242 9.242 9.084 0.158 RESID 127 (E): N 119.702 119.702 117.986 1.716 RESID 127 (E): HA 3.393 3.393 3.285 0.108 RESID 127 (E): CA 60.215 60.215 59.547 0.668 RESID 127 (E): CB 28.985 28.985 28.641 0.344 RESID 127 (E): H 9.102 9.102 8.581 0.521 RESID 128 (D): N 118.661 118.661 119.454 -0.793 RESID 128 (D): HA 4.411 4.411 4.344 0.067 RESID 128 (D): CA 56.574 56.574 56.851 -0.277 RESID 128 (D): CB 40.106 40.106 40.430 -0.324 RESID 128 (D): H 6.782 6.782 8.072 -1.290 RESID 129 (A): N 125.068 125.068 122.310 2.758 RESID 129 (A): HA 4.227 4.227 4.017 0.210 RESID 129 (A): CA 55.412 55.412 55.252 0.160 RESID 129 (A): CB 18.312 18.312 18.446 -0.134 RESID 129 (A): H 8.365 8.365 8.332 0.033 RESID 130 (I): N 115.533 115.533 119.436 -3.903 RESID 130 (I): HA 3.491 3.491 3.661 -0.170 RESID 130 (I): CA 64.116 64.116 62.904 1.212 RESID 130 (I): CB 36.786 36.786 36.426 0.360 RESID 130 (I): H 8.044 8.044 8.032 0.012 RESID 131 (Q): N 118.503 118.503 118.033 0.470 RESID 131 (Q): HA 4.016 4.016 3.991 0.025 RESID 131 (Q): CA 58.791 58.791 58.458 0.333 RESID 131 (Q): CB 28.439 28.439 27.937 0.502 RESID 131 (Q): H 7.426 7.426 8.063 -0.637 RESID 132 (F): N 120.679 120.679 121.331 -0.652 RESID 132 (F): HA 4.323 4.323 4.262 0.061 RESID 132 (F): CA 60.175 60.175 60.540 -0.365 RESID 132 (F): CB 39.850 39.850 39.075 0.775 RESID 132 (F): H 8.416 8.416 7.785 0.631 RESID 133 (I): N 116.466 116.466 116.324 0.142 RESID 133 (I): HA 3.489 3.489 3.565 -0.076 RESID 133 (I): CA 63.997 63.997 64.247 -0.250 RESID 133 (I): CB 37.561 37.561 37.752 -0.191 RESID 133 (I): H 7.964 7.964 8.204 -0.240 RESID 134 (R): N 119.204 119.204 119.205 -0.001 RESID 134 (R): HA 4.322 4.322 4.385 -0.063 RESID 134 (R): CA 59.160 59.160 57.753 1.407 RESID 134 (R): CB 30.212 30.212 31.343 -1.131 RESID 134 (R): H 8.449 8.449 8.157 0.292 RESID 135 (Q): N 117.511 117.511 119.053 -1.542 RESID 135 (Q): HA 4.037 4.037 4.088 -0.051 RESID 135 (Q): CA 58.337 58.337 58.266 0.071 RESID 135 (Q): CB 28.439 28.439 28.614 -0.175 RESID 135 (Q): H 7.829 7.829 8.206 -0.377 RESID 136 (K): N 116.364 116.364 116.215 0.149 RESID 136 (K): HA 4.294 4.294 4.236 0.058 RESID 136 (K): CA 56.209 56.209 56.178 0.031 RESID 136 (K): CB 32.979 32.979 32.808 0.171 RESID 136 (K): H 7.280 7.280 7.720 -0.440 RESID 139 (G): CA 44.845 44.845 45.804 -0.959 RESID 140 (A): N 121.841 121.841 121.723 0.118 RESID 140 (A): HA 4.356 4.356 4.053 0.303 RESID 140 (A): CA 53.327 53.327 54.527 -1.200 RESID 140 (A): CB 19.574 19.574 19.349 0.225 RESID 140 (A): H 7.553 7.553 7.508 0.045 RESID 141 (I): N 113.228 113.228 116.790 -3.562 RESID 141 (I): HA 3.338 3.338 3.935 -0.597 RESID 141 (I): CA 65.889 65.889 61.970 3.919 RESID 141 (I): CB 34.188 34.188 38.733 -4.545 RESID 141 (I): H 8.744 8.744 8.198 0.546 RESID 142 (N): N 126.808 126.808 115.277 11.531 RESID 142 (N): HA 4.723 4.723 4.468 0.255 RESID 142 (N): CA 52.083 52.083 53.847 -1.764 RESID 142 (N): CB 37.930 37.930 38.712 -0.782 RESID 142 (N): H 8.538 8.538 7.860 0.678 RESID 144 (K): HA 4.167 4.167 3.932 0.235 RESID 145 (Q): N 120.931 120.931 117.471 3.460 RESID 145 (Q): HA 3.735 3.735 4.097 -0.362 RESID 145 (Q): CA 58.835 58.835 58.084 0.750 RESID 145 (Q): CB 27.803 27.803 28.488 -0.686 RESID 145 (Q): H 8.737 8.737 8.016 0.721 RESID 146 (L): N 122.433 122.433 121.313 1.120 RESID 146 (L): HA 3.975 3.975 4.196 -0.221 RESID 146 (L): CA 59.013 59.013 59.189 -0.176 RESID 146 (L): CB 41.796 41.796 41.993 -0.197 RESID 146 (L): H 8.917 8.917 8.414 0.503 RESID 147 (T): N 115.378 115.378 112.677 2.701 RESID 147 (T): HA 3.936 3.936 3.936 -0.000 RESID 147 (T): CA 66.512 66.512 65.529 0.983 RESID 147 (T): CB 68.865 68.865 68.374 0.491 RESID 147 (T): H 7.948 7.948 8.506 -0.558 RESID 148 (Y): N 120.402 120.402 123.271 -2.869 RESID 148 (Y): HA 4.082 4.082 4.134 -0.052 RESID 148 (Y): CA 61.195 61.195 61.344 -0.150 RESID 148 (Y): CB 37.977 37.977 38.288 -0.311 RESID 148 (Y): H 7.366 7.366 7.703 -0.337 RESID 149 (L): N 119.957 119.957 118.912 1.045 RESID 149 (L): HA 3.728 3.728 3.653 0.075 RESID 149 (L): CA 57.541 57.541 56.199 1.342 RESID 149 (L): CB 42.563 42.563 40.703 1.859 RESID 149 (L): H 7.968 7.968 7.641 0.327 RESID 150 (E): N 120.132 120.132 117.390 2.742 RESID 150 (E): HA 2.383 2.383 3.496 -1.113 RESID 150 (E): CA 58.462 58.462 58.644 -0.182 RESID 150 (E): CB 29.581 29.581 29.501 0.080 RESID 150 (E): H 8.305 8.305 7.239 1.066 RESID 151 (K): N 114.600 114.600 115.433 -0.833 RESID 151 (K): HA 4.071 4.071 4.191 -0.120 RESID 151 (K): CA 55.632 55.632 56.656 -1.024 RESID 151 (K): CB 32.947 32.947 33.386 -0.439 RESID 151 (K): H 7.106 7.106 7.324 -0.218 RESID 152 (Y): N 123.664 123.664 121.521 2.143 RESID 152 (Y): HA 3.775 3.775 4.140 -0.365 RESID 152 (Y): CA 59.659 59.659 58.989 0.670 RESID 152 (Y): CB 38.245 38.245 38.815 -0.570 RESID 152 (Y): H 7.187 7.187 7.352 -0.165 RESID 153 (R): N 130.321 130.321 126.482 3.839 RESID 153 (R): HA 4.765 4.765 4.608 0.157 RESID 153 (R): CA 51.513 51.513 51.975 -0.462 RESID 153 (R): CB 30.180 30.180 31.784 -1.604 RESID 153 (R): H 7.760 7.760 8.009 -0.249 RESID 154 (P): HA 4.640 4.640 4.918 -0.278 RESID 154 (P): CA 62.055 62.055 62.674 -0.619 RESID 154 (P): CB 33.603 33.603 32.126 1.477 RESID 155 (K): N 122.066 122.066 123.272 -1.206 RESID 155 (K): HA 4.438 4.438 4.174 0.264 RESID 155 (K): CA 55.923 55.923 56.189 -0.266 RESID 155 (K): CB 33.443 33.443 32.132 1.311 RESID 155 (K): H 9.586 9.586 8.429 1.157 RESID 156 (Q): N 117.702 117.702 114.687 3.015 RESID 156 (Q): HA 4.366 4.366 3.846 0.520 RESID 156 (Q): CA 56.549 56.549 56.631 -0.082 RESID 156 (Q): CB 26.728 26.728 25.816 0.912 RESID 156 (Q): H 8.334 8.334 8.021 0.313 RESID 157 (R): N 117.466 117.466 119.655 -2.189 RESID 157 (R): HA 4.155 4.155 4.300 -0.145 RESID 157 (R): CA 58.022 58.022 57.028 0.994 RESID 157 (R): CB 30.769 30.769 30.908 -0.139 RESID 157 (R): H 8.983 8.983 8.546 0.437 RESID 158 (L): N 117.973 117.973 118.629 -0.656 RESID 158 (L): HA 4.629 4.629 4.190 0.439 RESID 158 (L): CA 53.469 53.469 57.257 -3.788 RESID 158 (L): CB 41.505 41.505 42.510 -1.005 RESID 158 (L): H 8.123 8.123 7.890 0.233 RESID 161 (K): HA 4.113 4.113 4.629 -0.516 RESID 161 (K): CA 56.487 56.487 55.513 0.974 RESID 161 (K): CB 33.174 33.174 34.217 -1.043 RESID 161 (K): H 7.856 7.856 8.420 -0.564 N HA C CA CB H RESID 8 (A): 0.395 -0.131 ----- 1.304 -0.945 0.216 RESID 9 (P): ----- 0.303 ----- 0.573 0.120 ----- RESID 10 (V): -1.277 -0.027 ----- -0.121 0.384 0.037 RESID 11 (E): 0.265 0.019 ----- -0.081 0.947 -0.064 RESID 12 (V): -0.639 -0.195 ----- 1.113 0.097 0.111 RESID 13 (S): -1.642 0.386 ----- -1.951 0.862 0.625 RESID 14 (Y): -3.260 -0.081 ----- 0.609 1.532 -0.720 RESID 15 (K): 5.648 -0.573 ----- -0.029 -2.430 0.830 RESID 16 (H): 3.257 -0.270 ----- 1.450 0.371 0.634 RESID 17 (M): 5.259 -2.471 ----- -0.479 -0.632 0.663 RESID 18 (R): 1.320 -0.486 ----- 0.328 -0.276 -2.742 RESID 19 (F): -0.696 0.844 ----- -0.218 -0.216 -0.106 RESID 20 (L): 1.226 -0.185 ----- -1.196 2.156 -0.662 RESID 21 (I): 3.630 -0.139 ----- 1.936 0.869 0.165 RESID 25 (P): ----- -0.226 ----- -1.603 0.224 ----- RESID 26 (T): 14.619 ----- ----- ----- ----- -1.689 RESID 28 (A): ----- 0.176 ----- 0.684 0.230 ----- RESID 29 (T): -6.331 0.566 ----- -0.724 -1.043 0.084 RESID 30 (L): 4.019 -0.198 ----- 1.873 1.243 -0.725 RESID 31 (S): -2.386 ----- ----- ----- ----- -1.558 RESID 32 (T): -2.124 -0.094 ----- -0.141 -0.277 -0.771 RESID 33 (F): 1.727 0.297 ----- -0.355 1.172 -0.725 RESID 34 (I): 0.780 0.332 ----- 2.526 -5.841 0.913 RESID 35 (E): 0.224 0.022 ----- 0.109 0.400 -0.154 RESID 36 (D): 0.665 0.039 ----- 0.642 -0.695 0.107 RESID 37 (L): 2.748 -0.444 ----- 0.880 -1.219 0.540 RESID 38 (K): -1.694 0.001 ----- 0.080 -0.598 0.409 RESID 39 (K): 4.234 0.072 ----- 0.604 0.312 -0.050 RESID 40 (Y): -3.693 0.087 ----- 0.366 1.376 -0.336 RESID 41 (G): 4.413 ----- ----- 1.823 ----- 0.414 RESID 42 (A): 0.157 0.431 ----- -0.827 0.469 0.931 RESID 43 (T): -5.733 0.090 ----- -0.092 0.377 -0.395 RESID 44 (T): 1.741 0.247 ----- 0.030 0.098 0.317 RESID 45 (V): 3.958 0.256 ----- -0.675 2.114 0.488 RESID 46 (V): 8.202 0.018 ----- -1.127 2.040 0.309 RESID 47 (R): 10.709 0.263 ----- -0.935 0.755 1.144 RESID 49 (C): ----- -0.681 ----- -1.749 12.041 ----- RESID 50 (E): -5.930 -0.091 ----- -0.317 2.295 0.257 RESID 51 (V): 4.360 -0.636 ----- 1.687 0.046 0.625 RESID 52 (T): 3.607 0.169 ----- -0.471 0.300 0.918 RESID 53 (Y): -1.344 -0.022 ----- -0.855 0.068 -0.345 RESID 54 (D): -0.161 -0.051 ----- -0.663 -0.750 0.686 RESID 55 (K): -0.315 -0.030 ----- 0.601 1.298 0.215 RESID 56 (T): 1.484 -0.399 ----- 5.143 -1.309 0.081 RESID 57 (P): ----- -0.220 ----- 0.540 0.190 ----- RESID 58 (L): -0.358 -0.129 ----- 1.792 0.091 -0.964 RESID 59 (E): -0.234 0.308 ----- 0.171 0.087 -0.972 RESID 60 (K): 0.996 -0.136 ----- 1.235 -0.009 0.384 RESID 61 (D): 1.444 0.281 ----- -0.661 1.066 -0.359 RESID 62 (G): -1.883 ----- ----- 0.131 ----- 0.198 RESID 63 (I): 3.472 0.257 ----- -0.691 -0.758 0.138 RESID 64 (T): 0.861 0.019 ----- 0.251 1.077 -0.473 RESID 65 (V): 0.457 1.065 ----- -1.388 0.749 0.244 RESID 66 (V): 0.277 0.002 ----- -0.652 2.367 1.140 RESID 67 (D): 2.459 0.668 ----- 2.280 1.877 0.992 RESID 68 (W): 4.544 0.662 ----- -2.430 -1.659 0.801 RESID 69 (P): ----- -0.596 ----- -0.216 1.186 ----- RESID 70 (F): -5.260 0.462 ----- -3.501 0.429 -1.323 RESID 71 (D): 3.333 -0.491 ----- 2.184 -2.363 0.717 RESID 73 (G): ----- ----- ----- ----- ----- 0.331 RESID 74 (A): 1.099 0.066 ----- 0.343 -0.056 -0.159 RESID 75 (P): ----- ----- ----- ----- -0.063 ----- RESID 79 (K): 1.310 -0.425 ----- 1.571 -0.738 0.996 RESID 80 (V): -3.329 -0.385 ----- 0.004 0.495 -1.421 RESID 81 (V): 2.133 -0.464 ----- 2.113 0.536 -0.639 RESID 82 (E): -3.642 0.086 ----- -0.385 0.338 -0.216 RESID 83 (D): 2.535 0.224 ----- 1.354 -0.823 0.671 RESID 84 (W): 2.657 0.747 ----- -0.671 0.052 0.825 RESID 85 (L): 1.073 -0.280 ----- 0.888 1.012 0.686 RESID 86 (S): -0.954 0.057 ----- 0.243 -0.308 0.114 RESID 87 (L): 2.669 0.118 ----- 0.733 0.860 -0.016 RESID 88 (V): -2.468 -0.601 ----- -0.913 -0.641 0.576 RESID 89 (K): -0.066 -0.323 ----- 0.575 0.445 -0.899 RESID 90 (A): -2.666 -0.126 ----- 1.062 -1.191 -0.269 RESID 91 (K): -2.843 0.044 ----- -1.421 -1.768 0.021 RESID 92 (F): -5.025 0.195 ----- -0.431 -1.427 -0.934 RESID 93 (C): -2.233 0.583 ----- 2.333 0.044 -0.054 RESID 94 (E): -1.404 -0.187 ----- 1.570 -0.181 -0.105 RESID 95 (A): -2.159 0.140 ----- 0.176 -2.426 -0.086 RESID 96 (P): ----- 0.445 ----- 0.592 1.136 ----- RESID 97 (G): 0.067 ----- ----- -0.081 ----- 0.951 RESID 98 (S): 1.061 0.292 ----- -1.316 0.215 0.014 RESID 99 (C): -1.852 0.309 ----- -1.576 -0.942 -0.305 RESID 100 (V): 10.859 0.078 ----- 1.483 2.427 0.226 RESID 101 (A): 0.330 0.858 ----- -1.396 1.889 0.739 RESID 102 (V): 3.329 1.023 ----- -1.489 -1.244 0.522 RESID 103 (H): -3.682 -0.036 ----- -1.456 3.463 0.219 RESID 104 (C): -6.229 -0.054 ----- -0.620 2.194 0.185 RESID 105 (V): 4.992 -0.025 ----- 4.223 0.199 0.313 RESID 106 (A): 0.892 0.470 ----- -1.379 1.229 1.570 RESID 107 (G): 3.987 ----- ----- 1.976 ----- 0.246 RESID 108 (L): -5.736 0.683 ----- 0.472 4.083 -0.762 RESID 109 (G): 3.820 ----- ----- 0.047 ----- 1.777 RESID 110 (R): 3.484 -0.272 ----- 1.880 3.338 1.813 RESID 112 (P): ----- -0.358 ----- 1.015 -0.648 ----- RESID 113 (V): -2.492 -0.033 ----- -0.233 -0.599 -0.194 RESID 114 (L): -0.450 -0.554 ----- 0.090 -1.856 -1.543 RESID 115 (V): 1.171 -0.470 ----- 2.075 -0.282 -0.672 RESID 116 (A): -1.038 -0.323 ----- 0.582 -0.503 0.169 RESID 117 (L): -4.021 -0.123 ----- 0.685 2.222 0.514 RESID 118 (A): -0.294 0.538 ----- 1.065 1.412 0.911 RESID 119 (L): -2.718 -0.201 ----- 0.880 -1.819 0.396 RESID 120 (I): 3.890 0.765 ----- 0.459 1.631 0.701 RESID 121 (E): 2.055 0.534 ----- -0.095 0.330 0.864 RESID 122 (S): 1.840 0.474 ----- -1.363 0.784 0.015 RESID 123 (G): -0.553 ----- ----- 0.505 ----- -0.023 RESID 124 (M): 3.530 -0.455 ----- 3.109 -1.415 0.419 RESID 125 (K): 2.356 -0.142 ----- 1.665 0.479 0.363 RESID 126 (Y): -4.039 0.059 ----- -0.771 -0.112 0.158 RESID 127 (E): 1.716 0.108 ----- 0.668 0.344 0.521 RESID 128 (D): -0.793 0.067 ----- -0.277 -0.324 -1.290 RESID 129 (A): 2.758 0.210 ----- 0.160 -0.134 0.033 RESID 130 (I): -3.903 -0.170 ----- 1.212 0.360 0.012 RESID 131 (Q): 0.470 0.025 ----- 0.333 0.502 -0.637 RESID 132 (F): -0.652 0.061 ----- -0.365 0.775 0.631 RESID 133 (I): 0.142 -0.076 ----- -0.250 -0.191 -0.240 RESID 134 (R): -0.001 -0.063 ----- 1.407 -1.131 0.292 RESID 135 (Q): -1.542 -0.051 ----- 0.071 -0.175 -0.377 RESID 136 (K): 0.149 0.058 ----- 0.031 0.171 -0.440 RESID 139 (G): ----- ----- ----- -0.959 ----- ----- RESID 140 (A): 0.118 0.303 ----- -1.200 0.225 0.045 RESID 141 (I): -3.562 -0.597 ----- 3.919 -4.545 0.546 RESID 142 (N): 11.531 0.255 ----- -1.764 -0.782 0.678 RESID 144 (K): ----- 0.235 ----- ----- ----- ----- RESID 145 (Q): 3.460 -0.362 ----- 0.750 -0.686 0.721 RESID 146 (L): 1.120 -0.221 ----- -0.176 -0.197 0.503 RESID 147 (T): 2.701 -0.000 ----- 0.983 0.491 -0.558 RESID 148 (Y): -2.869 -0.052 ----- -0.150 -0.311 -0.337 RESID 149 (L): 1.045 0.075 ----- 1.342 1.859 0.327 RESID 150 (E): 2.742 -1.113 ----- -0.182 0.080 1.066 RESID 151 (K): -0.833 -0.120 ----- -1.024 -0.439 -0.218 RESID 152 (Y): 2.143 -0.365 ----- 0.670 -0.570 -0.165 RESID 153 (R): 3.839 0.157 ----- -0.462 -1.604 -0.249 RESID 154 (P): ----- -0.278 ----- -0.619 1.477 ----- RESID 155 (K): -1.206 0.264 ----- -0.266 1.311 1.157 RESID 156 (Q): 3.015 0.520 ----- -0.082 0.912 0.313 RESID 157 (R): -2.189 -0.145 ----- 0.994 -0.139 0.437 RESID 158 (L): -0.656 0.439 ----- -3.788 -1.005 0.233 RESID 161 (K): ----- -0.516 ----- 0.974 -1.043 -0.564 DATA CS_STAT_INFO N RMS: 3.552 ppm Count: 125 Average Difference: -0.652 +/- 3.505 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 145 Average Difference: -0.057 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 135 Average Difference: -0.227 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.721 ppm Count: 129 Average Difference: -0.220 +/- 1.713 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 127 Average Difference: -0.100 +/- 0.709 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.456 -0.109 RESID 7 (P): CA 62.538 62.538 62.692 -0.154 RESID 7 (P): CB 31.792 31.792 32.692 -0.900 RESID 8 (A): N 126.708 126.708 127.649 -0.941 RESID 8 (A): HA 4.611 4.611 4.953 -0.342 RESID 8 (A): CA 50.308 50.308 48.946 1.362 RESID 8 (A): CB 18.205 18.205 19.230 -1.025 RESID 8 (A): H 8.399 8.399 8.343 0.056 RESID 9 (P): HA 4.651 4.651 4.184 0.467 RESID 9 (P): CA 62.583 62.583 61.934 0.649 RESID 9 (P): CB 32.511 32.511 32.344 0.167 RESID 10 (V): N 118.581 118.581 119.872 -1.291 RESID 10 (V): HA 4.301 4.301 4.251 0.050 RESID 10 (V): CA 60.833 60.833 60.845 -0.012 RESID 10 (V): CB 34.677 34.677 34.193 0.484 RESID 10 (V): H 8.025 8.025 7.878 0.147 RESID 11 (E): N 129.673 129.673 129.583 0.090 RESID 11 (E): HA 5.085 5.085 4.968 0.117 RESID 11 (E): CA 54.747 54.747 54.925 -0.178 RESID 11 (E): CB 32.129 32.129 30.856 1.273 RESID 11 (E): H 8.723 8.723 8.778 -0.055 RESID 12 (V): N 127.093 127.093 127.533 -0.440 RESID 12 (V): HA 4.283 4.283 4.480 -0.197 RESID 12 (V): CA 61.596 61.596 60.268 1.328 RESID 12 (V): CB 34.546 34.546 33.389 1.157 RESID 12 (V): H 9.247 9.247 9.001 0.246 RESID 13 (S): N 123.385 123.385 125.481 -2.096 RESID 13 (S): HA 5.302 5.302 4.820 0.482 RESID 13 (S): CA 56.409 56.409 58.452 -2.043 RESID 13 (S): CB 64.981 64.981 63.435 1.546 RESID 13 (S): H 9.001 9.001 8.482 0.519 RESID 14 (Y): N 124.413 124.413 127.761 -3.348 RESID 14 (Y): HA 4.537 4.537 4.581 -0.044 RESID 14 (Y): CA 58.233 58.233 57.539 0.694 RESID 14 (Y): CB 41.579 41.579 39.968 1.611 RESID 14 (Y): H 8.347 8.347 8.862 -0.515 RESID 15 (K): N 125.130 125.130 120.294 4.836 RESID 15 (K): HA 3.399 3.399 3.953 -0.554 RESID 15 (K): CA 58.374 58.374 58.644 -0.270 RESID 15 (K): CB 29.894 29.894 32.190 -2.296 RESID 15 (K): H 8.820 8.820 8.425 0.395 RESID 16 (H): N 121.278 121.278 118.066 3.212 RESID 16 (H): HA 4.450 4.450 4.706 -0.256 RESID 16 (H): CA 56.738 56.738 55.228 1.510 RESID 16 (H): CB 30.229 30.229 29.932 0.297 RESID 16 (H): H 8.784 8.784 8.110 0.674 RESID 17 (M): N 120.113 120.113 115.132 4.981 RESID 17 (M): HA 2.326 2.326 4.769 -2.443 RESID 17 (M): CA 54.714 54.714 55.188 -0.474 RESID 17 (M): CB 34.848 34.848 35.312 -0.464 RESID 17 (M): H 8.106 8.106 7.415 0.691 RESID 18 (R): N 121.252 121.252 120.842 0.410 RESID 18 (R): HA 4.839 4.839 5.272 -0.433 RESID 18 (R): CA 56.794 56.794 56.519 0.275 RESID 18 (R): CB 33.816 33.816 33.322 0.494 RESID 18 (R): H 5.904 5.904 8.588 -2.684 RESID 19 (F): N 121.195 121.195 123.011 -1.816 RESID 19 (F): HA 6.000 6.000 5.430 0.570 RESID 19 (F): CA 55.618 55.618 55.181 0.437 RESID 19 (F): CB 43.616 43.616 43.065 0.551 RESID 19 (F): H 9.178 9.178 9.312 -0.134 RESID 20 (L): N 123.804 123.804 121.657 2.147 RESID 20 (L): HA 5.110 5.110 5.148 -0.038 RESID 20 (L): CA 52.568 52.568 54.083 -1.515 RESID 20 (L): CB 46.883 46.883 44.592 2.291 RESID 20 (L): H 8.601 8.601 9.356 -0.755 RESID 21 (I): N 126.661 126.661 123.148 3.513 RESID 21 (I): HA 5.131 5.131 5.194 -0.063 RESID 21 (I): CA 60.828 60.828 58.270 2.558 RESID 21 (I): CB 38.209 38.209 37.116 1.093 RESID 21 (I): H 9.323 9.323 9.095 0.228 RESID 25 (P): HA 4.329 4.329 4.469 -0.140 RESID 25 (P): CA 61.818 61.818 63.122 -1.304 RESID 25 (P): CB 32.524 32.524 30.349 2.175 RESID 26 (T): N 131.812 131.812 116.269 15.543 RESID 26 (T): H 6.781 6.781 8.145 -1.364 RESID 28 (A): HA 4.344 4.344 4.075 0.269 RESID 28 (A): CA 54.021 54.021 54.298 -0.277 RESID 28 (A): CB 19.183 19.183 18.793 0.390 RESID 29 (T): N 104.375 104.375 109.437 -5.062 RESID 29 (T): HA 4.847 4.847 4.373 0.474 RESID 29 (T): CA 60.370 60.370 61.091 -0.721 RESID 29 (T): CB 69.135 69.135 69.517 -0.382 RESID 29 (T): H 7.642 7.642 7.921 -0.279 RESID 30 (L): N 124.383 124.383 120.646 3.737 RESID 30 (L): HA 4.013 4.013 4.017 -0.004 RESID 30 (L): CA 57.711 57.711 57.077 0.634 RESID 30 (L): CB 42.354 42.354 40.896 1.458 RESID 30 (L): H 7.356 7.356 8.086 -0.730 RESID 31 (S): N 111.792 111.792 115.345 -3.553 RESID 31 (S): H 6.915 6.915 8.375 -1.460 RESID 32 (T): N 116.374 116.374 117.438 -1.064 RESID 32 (T): HA 4.109 4.109 4.034 0.075 RESID 32 (T): CA 65.142 65.142 66.606 -1.464 RESID 32 (T): CB 68.628 68.628 68.572 0.056 RESID 32 (T): H 7.589 7.589 8.302 -0.713 RESID 33 (F): N 124.790 124.790 123.055 1.735 RESID 33 (F): HA 4.475 4.475 4.096 0.379 RESID 33 (F): CA 61.050 61.050 60.715 0.335 RESID 33 (F): CB 39.839 39.839 38.364 1.475 RESID 33 (F): H 7.644 7.644 8.000 -0.356 RESID 34 (I): N 117.776 117.776 118.809 -1.033 RESID 34 (I): HA 3.347 3.347 2.896 0.451 RESID 34 (I): CA 67.022 67.022 65.315 1.707 RESID 34 (I): CB 31.646 31.646 37.380 -5.734 RESID 34 (I): H 8.535 8.535 8.631 -0.096 RESID 35 (E): N 119.202 119.202 118.837 0.365 RESID 35 (E): HA 3.927 3.927 3.890 0.037 RESID 35 (E): CA 59.746 59.746 59.599 0.146 RESID 35 (E): CB 29.375 29.375 28.989 0.386 RESID 35 (E): H 7.512 7.512 7.678 -0.166 RESID 36 (D): N 121.117 121.117 120.912 0.205 RESID 36 (D): HA 4.554 4.554 4.495 0.059 RESID 36 (D): CA 57.938 57.938 57.154 0.784 RESID 36 (D): CB 40.119 40.119 40.760 -0.641 RESID 36 (D): H 8.049 8.049 7.881 0.168 RESID 37 (L): N 119.257 119.257 116.578 2.679 RESID 37 (L): HA 3.753 3.753 4.210 -0.457 RESID 37 (L): CA 58.503 58.503 57.587 0.915 RESID 37 (L): CB 39.960 39.960 41.157 -1.197 RESID 37 (L): H 8.016 8.016 7.465 0.551 RESID 38 (K): N 117.743 117.743 119.582 -1.839 RESID 38 (K): HA 4.098 4.098 4.146 -0.048 RESID 38 (K): CA 59.304 59.304 59.128 0.176 RESID 38 (K): CB 32.268 32.268 32.928 -0.660 RESID 38 (K): H 8.336 8.336 7.927 0.409 RESID 39 (K): N 122.164 122.164 118.155 4.009 RESID 39 (K): HA 4.156 4.156 4.069 0.087 RESID 39 (K): CA 59.433 59.433 58.853 0.580 RESID 39 (K): CB 32.411 32.411 32.071 0.340 RESID 39 (K): H 8.113 8.113 8.127 -0.014 RESID 40 (Y): N 114.347 114.347 119.029 -4.682 RESID 40 (Y): HA 4.395 4.395 4.303 0.092 RESID 40 (Y): CA 59.650 59.650 59.530 0.120 RESID 40 (Y): CB 39.696 39.696 38.564 1.132 RESID 40 (Y): H 7.626 7.626 7.962 -0.336 RESID 41 (G): N 109.921 109.921 104.812 5.109 RESID 41 (G): CA 46.766 46.766 44.888 1.878 RESID 41 (G): H 7.878 7.878 7.496 0.382 RESID 42 (A): N 123.757 123.757 123.107 0.650 RESID 42 (A): HA 5.158 5.158 4.993 0.165 RESID 42 (A): CA 51.138 51.138 50.738 0.400 RESID 42 (A): CB 19.909 19.909 20.712 -0.803 RESID 42 (A): H 8.544 8.544 8.082 0.462 RESID 43 (T): N 109.574 109.574 114.709 -5.135 RESID 43 (T): HA 4.479 4.479 4.381 0.098 RESID 43 (T): CA 61.144 61.144 61.714 -0.570 RESID 43 (T): CB 69.180 69.180 68.160 1.020 RESID 43 (T): H 7.969 7.969 8.382 -0.413 RESID 44 (T): N 118.101 118.101 116.419 1.682 RESID 44 (T): HA 5.226 5.226 5.110 0.116 RESID 44 (T): CA 62.061 62.061 61.067 0.994 RESID 44 (T): CB 72.595 72.595 71.911 0.684 RESID 44 (T): H 7.458 7.458 7.353 0.105 RESID 45 (V): N 127.571 127.571 123.402 4.169 RESID 45 (V): HA 4.702 4.702 4.431 0.271 RESID 45 (V): CA 60.504 60.504 60.832 -0.328 RESID 45 (V): CB 35.182 35.182 33.485 1.697 RESID 45 (V): H 9.398 9.398 8.908 0.490 RESID 46 (V): N 129.011 129.011 122.013 6.998 RESID 46 (V): HA 4.330 4.330 4.091 0.239 RESID 46 (V): CA 61.517 61.517 60.849 0.668 RESID 46 (V): CB 32.232 32.232 30.223 2.009 RESID 46 (V): H 9.342 9.342 8.854 0.488 RESID 47 (R): N 129.852 129.852 123.833 6.019 RESID 47 (R): HA 4.295 4.295 3.958 0.337 RESID 47 (R): CA 56.019 56.019 56.711 -0.692 RESID 47 (R): CB 30.817 30.817 27.701 3.116 RESID 47 (R): H 9.037 9.037 8.104 0.933 RESID 49 (C): HA 3.934 3.934 4.771 -0.837 RESID 49 (C): CA 55.688 55.688 58.050 -2.362 RESID 49 (C): CB 41.121 41.121 29.968 11.153 RESID 50 (E): N 114.931 114.931 120.512 -5.581 RESID 50 (E): HA 4.086 4.086 3.945 0.141 RESID 50 (E): CA 56.300 56.300 57.776 -1.476 RESID 50 (E): CB 29.445 29.445 28.559 0.886 RESID 50 (E): H 8.669 8.669 8.603 0.066 RESID 51 (V): N 122.453 122.453 113.547 8.906 RESID 51 (V): HA 3.421 3.421 4.259 -0.838 RESID 51 (V): CA 64.120 64.120 61.906 2.214 RESID 51 (V): CB 32.030 32.030 32.450 -0.420 RESID 51 (V): H 8.356 8.356 7.511 0.845 RESID 52 (T): N 118.382 118.382 115.381 3.001 RESID 52 (T): HA 4.525 4.525 4.413 0.112 RESID 52 (T): CA 61.197 61.197 60.868 0.329 RESID 52 (T): CB 69.429 69.429 69.221 0.209 RESID 52 (T): H 8.936 8.936 8.226 0.710 RESID 53 (Y): N 116.747 116.747 123.226 -6.479 RESID 53 (Y): HA 4.762 4.762 4.436 0.326 RESID 53 (Y): CA 55.653 55.653 58.355 -2.702 RESID 53 (Y): CB 39.833 39.833 39.140 0.693 RESID 53 (Y): H 7.040 7.040 7.745 -0.705 RESID 54 (D): N 123.720 123.720 126.085 -2.365 RESID 54 (D): HA 4.508 4.508 4.338 0.170 RESID 54 (D): CA 53.571 53.571 54.249 -0.678 RESID 54 (D): CB 41.364 41.364 41.348 0.016 RESID 54 (D): H 9.280 9.280 8.106 1.174 RESID 55 (K): N 121.455 121.455 123.682 -2.227 RESID 55 (K): HA 4.519 4.519 4.360 0.159 RESID 55 (K): CA 56.944 56.944 56.650 0.294 RESID 55 (K): CB 32.940 32.940 32.390 0.550 RESID 55 (K): H 8.497 8.497 8.220 0.277 RESID 56 (T): N 120.743 120.743 118.932 1.811 RESID 56 (T): HA 4.120 4.120 4.577 -0.458 RESID 56 (T): CA 68.652 68.652 63.274 5.378 RESID 56 (T): CB 66.508 66.508 67.911 -1.403 RESID 56 (T): H 8.701 8.701 8.583 0.118 RESID 57 (P): HA 4.291 4.291 4.451 -0.160 RESID 57 (P): CA 65.833 65.833 65.502 0.331 RESID 57 (P): CB 31.390 31.390 31.188 0.202 RESID 58 (L): N 116.313 116.313 117.659 -1.346 RESID 58 (L): HA 4.054 4.054 3.982 0.072 RESID 58 (L): CA 59.142 59.142 57.448 1.694 RESID 58 (L): CB 40.354 40.354 40.335 0.019 RESID 58 (L): H 7.170 7.170 8.481 -1.311 RESID 59 (E): N 120.470 120.470 119.859 0.611 RESID 59 (E): HA 4.391 4.391 4.048 0.343 RESID 59 (E): CA 59.104 59.104 59.438 -0.334 RESID 59 (E): CB 29.326 29.326 29.465 -0.139 RESID 59 (E): H 7.794 7.794 8.448 -0.654 RESID 60 (K): N 119.911 119.911 119.241 0.670 RESID 60 (K): HA 4.108 4.108 4.153 -0.045 RESID 60 (K): CA 58.555 58.555 57.968 0.587 RESID 60 (K): CB 32.063 32.063 31.846 0.217 RESID 60 (K): H 8.246 8.246 7.691 0.555 RESID 61 (D): N 119.142 119.142 117.391 1.751 RESID 61 (D): HA 4.970 4.970 4.668 0.302 RESID 61 (D): CA 53.779 53.779 54.261 -0.482 RESID 61 (D): CB 41.887 41.887 40.933 0.954 RESID 61 (D): H 7.235 7.235 7.638 -0.403 RESID 62 (G): N 105.820 105.820 107.396 -1.576 RESID 62 (G): CA 46.042 46.042 45.555 0.487 RESID 62 (G): H 7.742 7.742 7.586 0.156 RESID 63 (I): N 123.074 123.074 119.912 3.162 RESID 63 (I): HA 4.338 4.338 4.357 -0.019 RESID 63 (I): CA 59.530 59.530 60.023 -0.492 RESID 63 (I): CB 38.518 38.518 39.916 -1.398 RESID 63 (I): H 7.870 7.870 7.932 -0.062 RESID 64 (T): N 123.510 123.510 121.279 2.231 RESID 64 (T): HA 4.316 4.316 4.553 -0.237 RESID 64 (T): CA 63.015 63.015 61.886 1.129 RESID 64 (T): CB 70.376 70.376 70.130 0.245 RESID 64 (T): H 8.200 8.200 8.750 -0.550 RESID 65 (V): N 128.299 128.299 126.430 1.869 RESID 65 (V): HA 5.048 5.048 4.073 0.975 RESID 65 (V): CA 61.047 61.047 62.370 -1.323 RESID 65 (V): CB 33.117 33.117 32.245 0.872 RESID 65 (V): H 8.919 8.919 8.650 0.269 RESID 66 (V): N 129.962 129.962 129.875 0.087 RESID 66 (V): HA 3.927 3.927 4.215 -0.288 RESID 66 (V): CA 60.683 60.683 60.993 -0.310 RESID 66 (V): CB 33.620 33.620 31.622 1.998 RESID 66 (V): H 9.145 9.145 7.879 1.266 RESID 67 (D): N 126.437 126.437 125.382 1.055 RESID 67 (D): HA 5.319 5.319 5.026 0.293 RESID 67 (D): CA 54.170 54.170 52.077 2.094 RESID 67 (D): CB 43.071 43.071 42.988 0.083 RESID 67 (D): H 8.099 8.099 7.828 0.271 RESID 68 (W): N 125.863 125.863 123.009 2.854 RESID 68 (W): HA 5.540 5.540 5.155 0.385 RESID 68 (W): CA 51.631 51.631 53.084 -1.452 RESID 68 (W): CB 30.303 30.303 29.481 0.822 RESID 68 (W): H 8.305 8.305 7.794 0.511 RESID 69 (P): HA 3.985 3.985 4.522 -0.537 RESID 69 (P): CA 62.943 62.943 63.139 -0.196 RESID 69 (P): CB 31.544 31.544 30.610 0.934 RESID 70 (F): N 113.153 113.153 118.849 -5.696 RESID 70 (F): HA 4.760 4.760 4.403 0.357 RESID 70 (F): CA 56.067 56.067 59.110 -3.043 RESID 70 (F): CB 39.334 39.334 38.943 0.391 RESID 70 (F): H 7.237 7.237 7.669 -0.432 RESID 71 (D): N 120.632 120.632 122.688 -2.056 RESID 71 (D): HA 4.282 4.282 4.569 -0.287 RESID 71 (D): CA 55.907 55.907 55.013 0.894 RESID 71 (D): CB 41.099 41.099 39.374 1.725 RESID 71 (D): H 8.514 8.514 7.954 0.560 RESID 73 (G): H 8.510 8.510 7.947 0.563 RESID 74 (A): N 123.138 123.138 123.824 -0.686 RESID 74 (A): HA 4.840 4.840 4.809 0.031 RESID 74 (A): CA 50.106 50.106 49.924 0.182 RESID 74 (A): CB 20.264 20.264 19.296 0.968 RESID 74 (A): H 7.833 7.833 7.767 0.066 RESID 75 (P): CB 31.456 31.456 30.642 0.814 RESID 79 (K): N 119.944 119.944 121.983 -2.039 RESID 79 (K): HA 3.940 3.940 4.464 -0.524 RESID 79 (K): CA 58.824 58.824 57.736 1.088 RESID 79 (K): CB 32.310 32.310 33.365 -1.055 RESID 79 (K): H 8.425 8.425 7.622 0.803 RESID 80 (V): N 116.231 116.231 119.876 -3.645 RESID 80 (V): HA 3.395 3.395 3.570 -0.175 RESID 80 (V): CA 64.913 64.913 66.419 -1.506 RESID 80 (V): CB 31.293 31.293 31.749 -0.456 RESID 80 (V): H 6.338 6.338 8.021 -1.683 RESID 81 (V): N 118.082 118.082 114.827 3.255 RESID 81 (V): HA 3.185 3.185 3.626 -0.441 RESID 81 (V): CA 68.624 68.624 66.484 2.140 RESID 81 (V): CB 31.645 31.645 31.104 0.541 RESID 81 (V): H 7.362 7.362 8.027 -0.665 RESID 82 (E): N 117.196 117.196 119.981 -2.785 RESID 82 (E): HA 3.936 3.936 4.049 -0.113 RESID 82 (E): CA 59.494 59.494 59.925 -0.431 RESID 82 (E): CB 29.451 29.451 29.206 0.245 RESID 82 (E): H 7.878 7.878 7.756 0.122 RESID 83 (D): N 121.828 121.828 120.423 1.405 RESID 83 (D): HA 4.239 4.239 4.531 -0.292 RESID 83 (D): CA 57.279 57.279 56.944 0.334 RESID 83 (D): CB 38.149 38.149 40.766 -2.616 RESID 83 (D): H 8.156 8.156 7.662 0.494 RESID 84 (W): N 124.374 124.374 121.834 2.540 RESID 84 (W): HA 4.924 4.924 4.298 0.626 RESID 84 (W): CA 60.022 60.022 60.697 -0.674 RESID 84 (W): CB 29.810 29.810 29.854 -0.044 RESID 84 (W): H 8.939 8.939 8.313 0.626 RESID 85 (L): N 117.918 117.918 117.987 -0.069 RESID 85 (L): HA 3.760 3.760 4.020 -0.260 RESID 85 (L): CA 57.998 57.998 57.781 0.217 RESID 85 (L): CB 41.329 41.329 40.560 0.769 RESID 85 (L): H 8.723 8.723 8.334 0.389 RESID 86 (S): N 114.182 114.182 115.021 -0.839 RESID 86 (S): HA 4.187 4.187 4.197 -0.010 RESID 86 (S): CA 61.997 61.997 61.463 0.534 RESID 86 (S): CB 62.984 62.984 63.167 -0.183 RESID 86 (S): H 8.067 8.067 8.110 -0.043 RESID 87 (L): N 125.441 125.441 123.178 2.263 RESID 87 (L): HA 4.210 4.210 4.084 0.126 RESID 87 (L): CA 58.937 58.937 58.338 0.599 RESID 87 (L): CB 42.579 42.579 41.322 1.256 RESID 87 (L): H 8.300 8.300 7.774 0.526 RESID 88 (V): N 116.784 116.784 119.134 -2.350 RESID 88 (V): HA 3.066 3.066 3.710 -0.644 RESID 88 (V): CA 66.385 66.385 67.031 -0.646 RESID 88 (V): CB 30.764 30.764 31.437 -0.673 RESID 88 (V): H 8.468 8.468 7.928 0.540 RESID 89 (K): N 118.569 118.569 118.847 -0.278 RESID 89 (K): HA 4.025 4.025 4.316 -0.291 RESID 89 (K): CA 59.476 59.476 59.056 0.420 RESID 89 (K): CB 32.856 32.856 32.361 0.495 RESID 89 (K): H 7.652 7.652 8.377 -0.725 RESID 90 (A): N 119.043 119.043 121.572 -2.529 RESID 90 (A): HA 4.151 4.151 4.284 -0.133 RESID 90 (A): CA 55.045 55.045 53.991 1.054 RESID 90 (A): CB 18.454 18.454 19.347 -0.893 RESID 90 (A): H 7.616 7.616 7.942 -0.326 RESID 91 (K): N 117.654 117.654 120.163 -2.509 RESID 91 (K): HA 3.937 3.937 3.923 0.014 RESID 91 (K): CA 57.754 57.754 59.064 -1.310 RESID 91 (K): CB 30.163 30.163 31.895 -1.732 RESID 91 (K): H 8.658 8.658 8.165 0.493 RESID 92 (F): N 113.471 113.471 118.472 -5.001 RESID 92 (F): HA 4.619 4.619 4.341 0.278 RESID 92 (F): CA 58.595 58.595 59.331 -0.736 RESID 92 (F): CB 37.684 37.684 39.114 -1.429 RESID 92 (F): H 7.472 7.472 8.409 -0.937 RESID 93 (C): N 117.138 117.138 119.053 -1.915 RESID 93 (C): HA 4.363 4.363 3.757 0.606 RESID 93 (C): CA 61.964 61.964 59.620 2.344 RESID 93 (C): CB 27.478 27.478 27.334 0.144 RESID 93 (C): H 7.562 7.562 7.582 -0.020 RESID 94 (E): N 118.594 118.594 120.453 -1.859 RESID 94 (E): HA 4.127 4.127 4.286 -0.159 RESID 94 (E): CA 58.041 58.041 56.592 1.449 RESID 94 (E): CB 30.073 30.073 30.127 -0.054 RESID 94 (E): H 8.236 8.236 8.324 -0.088 RESID 95 (A): N 121.081 121.081 122.937 -1.856 RESID 95 (A): HA 4.877 4.877 4.726 0.151 RESID 95 (A): CA 49.369 49.369 49.167 0.202 RESID 95 (A): CB 18.124 18.124 20.562 -2.438 RESID 95 (A): H 7.898 7.898 7.810 0.088 RESID 96 (P): HA 4.823 4.823 4.373 0.450 RESID 96 (P): CA 63.967 63.967 63.389 0.578 RESID 96 (P): CB 31.556 31.556 30.482 1.074 RESID 97 (G): N 113.478 113.478 113.125 0.353 RESID 97 (G): CA 45.699 45.699 45.802 -0.103 RESID 97 (G): H 9.198 9.198 8.194 1.004 RESID 98 (S): N 115.643 115.643 114.805 0.838 RESID 98 (S): HA 4.560 4.560 4.272 0.288 RESID 98 (S): CA 58.923 58.923 60.253 -1.330 RESID 98 (S): CB 64.427 64.427 64.276 0.151 RESID 98 (S): H 8.066 8.066 7.854 0.212 RESID 99 (C): N 115.484 115.484 116.263 -0.779 RESID 99 (C): HA 5.397 5.397 5.264 0.133 RESID 99 (C): CA 55.787 55.787 57.587 -1.800 RESID 99 (C): CB 29.985 29.985 31.920 -1.935 RESID 99 (C): H 7.532 7.532 8.277 -0.745 RESID 100 (V): N 128.065 128.065 118.727 9.338 RESID 100 (V): HA 4.308 4.308 4.369 -0.061 RESID 100 (V): CA 61.631 61.631 59.343 2.288 RESID 100 (V): CB 34.384 34.384 34.431 -0.047 RESID 100 (V): H 8.392 8.392 8.500 -0.108 RESID 101 (A): N 130.346 130.346 130.560 -0.214 RESID 101 (A): HA 5.760 5.760 4.627 1.133 RESID 101 (A): CA 50.101 50.101 50.532 -0.431 RESID 101 (A): CB 21.118 21.118 19.478 1.640 RESID 101 (A): H 8.882 8.882 8.316 0.566 RESID 102 (V): N 120.866 120.866 118.842 2.024 RESID 102 (V): HA 5.623 5.623 4.230 1.393 RESID 102 (V): CA 58.795 58.795 60.353 -1.558 RESID 102 (V): CB 35.140 35.140 35.472 -0.333 RESID 102 (V): H 9.359 9.359 8.564 0.795 RESID 103 (H): N 120.019 120.019 121.724 -1.705 RESID 103 (H): HA 4.783 4.783 5.080 -0.297 RESID 103 (H): CA 55.292 55.292 54.947 0.345 RESID 103 (H): CB 33.032 33.032 32.503 0.529 RESID 103 (H): H 8.749 8.749 8.485 0.264 RESID 104 (C): N 118.175 118.175 117.369 0.806 RESID 104 (C): HA 4.697 4.697 4.773 -0.076 RESID 104 (C): CA 56.265 56.265 58.026 -1.761 RESID 104 (C): CB 33.179 33.179 30.769 2.410 RESID 104 (C): H 8.428 8.428 8.890 -0.462 RESID 105 (V): N 125.962 125.962 123.526 2.436 RESID 105 (V): HA 4.219 4.219 3.780 0.439 RESID 105 (V): CA 66.483 66.483 64.907 1.576 RESID 105 (V): CB 32.383 32.383 32.338 0.045 RESID 105 (V): H 8.422 8.422 8.765 -0.343 RESID 106 (A): N 123.180 123.180 119.607 3.573 RESID 106 (A): HA 4.695 4.695 4.445 0.250 RESID 106 (A): CA 52.862 52.862 52.461 0.401 RESID 106 (A): CB 20.123 20.123 19.776 0.347 RESID 106 (A): H 9.997 9.997 8.309 1.688 RESID 107 (G): N 109.076 109.076 106.625 2.451 RESID 107 (G): CA 46.619 46.619 45.203 1.416 RESID 107 (G): H 8.019 8.019 7.862 0.157 RESID 108 (L): N 117.413 117.413 123.321 -5.908 RESID 108 (L): HA 4.464 4.464 3.779 0.685 RESID 108 (L): CA 55.782 55.782 57.626 -1.844 RESID 108 (L): CB 45.820 45.820 41.225 4.595 RESID 108 (L): H 7.598 7.598 8.330 -0.732 RESID 109 (G): N 111.143 111.143 103.197 7.946 RESID 109 (G): CA 47.641 47.641 45.953 1.688 RESID 109 (G): H 10.576 10.576 8.047 2.529 RESID 110 (R): N 127.464 127.464 122.991 4.473 RESID 110 (R): HA 3.555 3.555 3.662 -0.107 RESID 110 (R): CA 60.426 60.426 59.102 1.324 RESID 110 (R): CB 32.183 32.183 29.342 2.841 RESID 110 (R): H 10.234 10.234 8.376 1.858 RESID 112 (P): HA 3.884 3.884 4.254 -0.370 RESID 112 (P): CA 66.532 66.532 65.509 1.023 RESID 112 (P): CB 30.909 30.909 31.634 -0.725 RESID 113 (V): N 116.720 116.720 119.600 -2.880 RESID 113 (V): HA 3.560 3.560 3.531 0.029 RESID 113 (V): CA 66.730 66.730 66.766 -0.036 RESID 113 (V): CB 30.523 30.523 31.695 -1.172 RESID 113 (V): H 8.340 8.340 8.474 -0.134 RESID 114 (L): N 119.045 119.045 119.248 -0.203 RESID 114 (L): HA 3.658 3.658 3.895 -0.237 RESID 114 (L): CA 58.030 58.030 58.321 -0.291 RESID 114 (L): CB 38.799 38.799 41.799 -3.000 RESID 114 (L): H 6.990 6.990 8.112 -1.122 RESID 115 (V): N 120.270 120.270 115.722 4.548 RESID 115 (V): HA 3.043 3.043 3.356 -0.313 RESID 115 (V): CA 67.509 67.509 66.233 1.276 RESID 115 (V): CB 30.787 30.787 31.315 -0.528 RESID 115 (V): H 7.188 7.188 7.641 -0.453 RESID 116 (A): N 121.280 121.280 122.791 -1.511 RESID 116 (A): HA 3.761 3.761 4.072 -0.311 RESID 116 (A): CA 55.857 55.857 54.871 0.986 RESID 116 (A): CB 17.868 17.868 18.541 -0.673 RESID 116 (A): H 8.649 8.649 8.171 0.478 RESID 117 (L): N 116.557 116.557 120.473 -3.916 RESID 117 (L): HA 3.768 3.768 3.842 -0.074 RESID 117 (L): CA 58.360 58.360 57.741 0.619 RESID 117 (L): CB 43.067 43.067 40.773 2.294 RESID 117 (L): H 8.048 8.048 7.400 0.648 RESID 118 (A): N 119.916 119.916 119.899 0.017 RESID 118 (A): HA 4.069 4.069 3.553 0.516 RESID 118 (A): CA 55.364 55.364 54.273 1.091 RESID 118 (A): CB 18.627 18.627 17.441 1.187 RESID 118 (A): H 7.691 7.691 6.616 1.075 RESID 119 (L): N 116.962 116.962 120.249 -3.287 RESID 119 (L): HA 3.875 3.875 4.030 -0.155 RESID 119 (L): CA 58.425 58.425 57.930 0.495 RESID 119 (L): CB 39.785 39.785 41.694 -1.909 RESID 119 (L): H 7.988 7.988 7.416 0.572 RESID 120 (I): N 123.209 123.209 119.843 3.366 RESID 120 (I): HA 4.749 4.749 3.878 0.871 RESID 120 (I): CA 64.104 64.104 64.530 -0.426 RESID 120 (I): CB 39.242 39.242 37.542 1.700 RESID 120 (I): H 8.643 8.643 8.281 0.362 RESID 121 (E): N 121.219 121.219 118.625 2.594 RESID 121 (E): HA 4.508 4.508 3.979 0.529 RESID 121 (E): CA 59.139 59.139 59.200 -0.061 RESID 121 (E): CB 29.233 29.233 28.846 0.387 RESID 121 (E): H 8.680 8.680 7.794 0.886 RESID 122 (S): N 114.306 114.306 112.272 2.034 RESID 122 (S): HA 4.783 4.783 4.214 0.569 RESID 122 (S): CA 58.581 58.581 60.771 -2.190 RESID 122 (S): CB 64.656 64.656 63.907 0.749 RESID 122 (S): H 7.834 7.834 7.896 -0.062 RESID 123 (G): N 108.666 108.666 109.500 -0.834 RESID 123 (G): CA 45.080 45.080 44.481 0.599 RESID 123 (G): H 7.902 7.902 7.847 0.055 RESID 124 (M): N 123.358 123.358 119.976 3.382 RESID 124 (M): HA 4.258 4.258 4.599 -0.341 RESID 124 (M): CA 56.698 56.698 53.567 3.131 RESID 124 (M): CB 34.104 34.104 35.480 -1.376 RESID 124 (M): H 7.970 7.970 7.372 0.598 RESID 125 (K): N 125.848 125.848 124.079 1.769 RESID 125 (K): HA 4.294 4.294 4.356 -0.062 RESID 125 (K): CA 56.909 56.909 56.457 0.452 RESID 125 (K): CB 32.737 32.737 32.062 0.675 RESID 125 (K): H 8.903 8.903 8.411 0.492 RESID 126 (Y): N 124.016 124.016 128.102 -4.086 RESID 126 (Y): HA 4.060 4.060 3.918 0.142 RESID 126 (Y): CA 61.734 61.734 62.517 -0.783 RESID 126 (Y): CB 37.942 37.942 37.757 0.185 RESID 126 (Y): H 9.242 9.242 9.140 0.102 RESID 127 (E): N 119.702 119.702 118.040 1.662 RESID 127 (E): HA 3.393 3.393 3.159 0.234 RESID 127 (E): CA 60.215 60.215 59.530 0.685 RESID 127 (E): CB 28.985 28.985 28.522 0.463 RESID 127 (E): H 9.102 9.102 8.645 0.457 RESID 128 (D): N 118.661 118.661 119.220 -0.559 RESID 128 (D): HA 4.411 4.411 4.319 0.092 RESID 128 (D): CA 56.574 56.574 56.908 -0.334 RESID 128 (D): CB 40.106 40.106 40.562 -0.456 RESID 128 (D): H 6.782 6.782 8.027 -1.245 RESID 129 (A): N 125.068 125.068 122.592 2.476 RESID 129 (A): HA 4.227 4.227 3.968 0.259 RESID 129 (A): CA 55.412 55.412 55.238 0.174 RESID 129 (A): CB 18.312 18.312 18.381 -0.069 RESID 129 (A): H 8.365 8.365 8.385 -0.020 RESID 130 (I): N 115.533 115.533 119.215 -3.682 RESID 130 (I): HA 3.491 3.491 3.635 -0.144 RESID 130 (I): CA 64.116 64.116 62.803 1.313 RESID 130 (I): CB 36.786 36.786 36.246 0.540 RESID 130 (I): H 8.044 8.044 8.366 -0.322 RESID 131 (Q): N 118.503 118.503 117.716 0.787 RESID 131 (Q): HA 4.016 4.016 3.955 0.061 RESID 131 (Q): CA 58.791 58.791 58.435 0.356 RESID 131 (Q): CB 28.439 28.439 27.972 0.467 RESID 131 (Q): H 7.426 7.426 8.125 -0.699 RESID 132 (F): N 120.679 120.679 121.528 -0.849 RESID 132 (F): HA 4.323 4.323 4.229 0.094 RESID 132 (F): CA 60.175 60.175 60.474 -0.299 RESID 132 (F): CB 39.850 39.850 38.946 0.904 RESID 132 (F): H 8.416 8.416 7.833 0.583 RESID 133 (I): N 116.466 116.466 115.286 1.180 RESID 133 (I): HA 3.489 3.489 3.594 -0.105 RESID 133 (I): CA 63.997 63.997 63.967 0.031 RESID 133 (I): CB 37.561 37.561 37.577 -0.015 RESID 133 (I): H 7.964 7.964 7.921 0.043 RESID 134 (R): N 119.204 119.204 120.122 -0.918 RESID 134 (R): HA 4.322 4.322 4.047 0.275 RESID 134 (R): CA 59.160 59.160 58.552 0.608 RESID 134 (R): CB 30.212 30.212 30.962 -0.750 RESID 134 (R): H 8.449 8.449 8.213 0.236 RESID 135 (Q): N 117.511 117.511 118.766 -1.255 RESID 135 (Q): HA 4.037 4.037 4.124 -0.087 RESID 135 (Q): CA 58.337 58.337 58.234 0.103 RESID 135 (Q): CB 28.439 28.439 28.550 -0.111 RESID 135 (Q): H 7.829 7.829 8.240 -0.411 RESID 136 (K): N 116.364 116.364 116.845 -0.481 RESID 136 (K): HA 4.294 4.294 4.021 0.273 RESID 136 (K): CA 56.209 56.209 58.039 -1.830 RESID 136 (K): CB 32.979 32.979 32.433 0.546 RESID 136 (K): H 7.280 7.280 7.706 -0.426 RESID 139 (G): CA 44.845 44.845 44.319 0.526 RESID 140 (A): N 121.841 121.841 125.925 -4.084 RESID 140 (A): HA 4.356 4.356 4.489 -0.133 RESID 140 (A): CA 53.327 53.327 53.546 -0.219 RESID 140 (A): CB 19.574 19.574 19.489 0.085 RESID 140 (A): H 7.553 7.553 7.712 -0.159 RESID 141 (I): N 113.228 113.228 116.654 -3.426 RESID 141 (I): HA 3.338 3.338 4.231 -0.893 RESID 141 (I): CA 65.889 65.889 59.108 6.781 RESID 141 (I): CB 34.188 34.188 38.507 -4.319 RESID 141 (I): H 8.744 8.744 8.078 0.666 RESID 142 (N): N 126.808 126.808 117.848 8.960 RESID 142 (N): HA 4.723 4.723 4.547 0.176 RESID 142 (N): CA 52.083 52.083 55.672 -3.589 RESID 142 (N): CB 37.930 37.930 38.950 -1.020 RESID 142 (N): H 8.538 8.538 8.105 0.433 RESID 144 (K): HA 4.167 4.167 3.943 0.224 RESID 145 (Q): N 120.931 120.931 118.198 2.733 RESID 145 (Q): HA 3.735 3.735 4.049 -0.314 RESID 145 (Q): CA 58.835 58.835 58.465 0.370 RESID 145 (Q): CB 27.803 27.803 27.641 0.162 RESID 145 (Q): H 8.737 8.737 8.355 0.382 RESID 146 (L): N 122.433 122.433 120.323 2.110 RESID 146 (L): HA 3.975 3.975 4.164 -0.189 RESID 146 (L): CA 59.013 59.013 58.498 0.514 RESID 146 (L): CB 41.796 41.796 41.998 -0.202 RESID 146 (L): H 8.917 8.917 8.142 0.775 RESID 147 (T): N 115.378 115.378 112.855 2.523 RESID 147 (T): HA 3.936 3.936 3.820 0.116 RESID 147 (T): CA 66.512 66.512 66.248 0.264 RESID 147 (T): CB 68.865 68.865 68.834 0.031 RESID 147 (T): H 7.948 7.948 7.835 0.113 RESID 148 (Y): N 120.402 120.402 123.733 -3.331 RESID 148 (Y): HA 4.082 4.082 4.109 -0.027 RESID 148 (Y): CA 61.195 61.195 61.272 -0.077 RESID 148 (Y): CB 37.977 37.977 38.231 -0.254 RESID 148 (Y): H 7.366 7.366 8.557 -1.191 RESID 149 (L): N 119.957 119.957 118.792 1.165 RESID 149 (L): HA 3.728 3.728 3.316 0.412 RESID 149 (L): CA 57.541 57.541 56.296 1.245 RESID 149 (L): CB 42.563 42.563 40.557 2.006 RESID 149 (L): H 7.968 7.968 7.409 0.559 RESID 150 (E): N 120.132 120.132 117.453 2.679 RESID 150 (E): HA 2.383 2.383 3.494 -1.111 RESID 150 (E): CA 58.462 58.462 58.650 -0.188 RESID 150 (E): CB 29.581 29.581 29.593 -0.012 RESID 150 (E): H 8.305 8.305 7.427 0.878 RESID 151 (K): N 114.600 114.600 115.741 -1.141 RESID 151 (K): HA 4.071 4.071 4.191 -0.120 RESID 151 (K): CA 55.632 55.632 56.851 -1.219 RESID 151 (K): CB 32.947 32.947 33.524 -0.577 RESID 151 (K): H 7.106 7.106 7.424 -0.318 RESID 152 (Y): N 123.664 123.664 121.661 2.003 RESID 152 (Y): HA 3.775 3.775 4.245 -0.470 RESID 152 (Y): CA 59.659 59.659 59.053 0.606 RESID 152 (Y): CB 38.245 38.245 38.930 -0.685 RESID 152 (Y): H 7.187 7.187 7.624 -0.437 RESID 153 (R): N 130.321 130.321 126.424 3.897 RESID 153 (R): HA 4.765 4.765 4.613 0.152 RESID 153 (R): CA 51.513 51.513 51.944 -0.431 RESID 153 (R): CB 30.180 30.180 31.993 -1.813 RESID 153 (R): H 7.760 7.760 7.996 -0.236 RESID 154 (P): HA 4.640 4.640 4.668 -0.028 RESID 154 (P): CA 62.055 62.055 62.825 -0.770 RESID 154 (P): CB 33.603 33.603 32.143 1.460 RESID 155 (K): N 122.066 122.066 122.777 -0.711 RESID 155 (K): HA 4.438 4.438 4.217 0.221 RESID 155 (K): CA 55.923 55.923 56.369 -0.446 RESID 155 (K): CB 33.443 33.443 32.259 1.184 RESID 155 (K): H 9.586 9.586 8.344 1.242 RESID 156 (Q): N 117.702 117.702 115.198 2.504 RESID 156 (Q): HA 4.366 4.366 4.076 0.290 RESID 156 (Q): CA 56.549 56.549 56.654 -0.105 RESID 156 (Q): CB 26.728 26.728 26.557 0.171 RESID 156 (Q): H 8.334 8.334 8.263 0.071 RESID 157 (R): N 117.466 117.466 121.741 -4.275 RESID 157 (R): HA 4.155 4.155 4.451 -0.296 RESID 157 (R): CA 58.022 58.022 57.221 0.801 RESID 157 (R): CB 30.769 30.769 31.037 -0.268 RESID 157 (R): H 8.983 8.983 8.582 0.401 RESID 158 (L): N 117.973 117.973 117.229 0.744 RESID 158 (L): HA 4.629 4.629 4.240 0.389 RESID 158 (L): CA 53.469 53.469 56.969 -3.500 RESID 158 (L): CB 41.505 41.505 42.556 -1.051 RESID 158 (L): H 8.123 8.123 7.967 0.156 RESID 161 (K): HA 4.113 4.113 4.449 -0.336 RESID 161 (K): CA 56.487 56.487 55.203 1.284 RESID 161 (K): CB 33.174 33.174 34.483 -1.309 RESID 161 (K): H 7.856 7.856 8.398 -0.542 N HA C CA CB H RESID 8 (A): -0.941 -0.342 ----- 1.362 -1.025 0.056 RESID 9 (P): ----- 0.467 ----- 0.649 0.167 ----- RESID 10 (V): -1.291 0.050 ----- -0.012 0.484 0.147 RESID 11 (E): 0.090 0.117 ----- -0.178 1.273 -0.055 RESID 12 (V): -0.440 -0.197 ----- 1.328 1.157 0.246 RESID 13 (S): -2.096 0.482 ----- -2.043 1.546 0.519 RESID 14 (Y): -3.348 -0.044 ----- 0.694 1.611 -0.515 RESID 15 (K): 4.836 -0.554 ----- -0.270 -2.296 0.395 RESID 16 (H): 3.212 -0.256 ----- 1.510 0.297 0.674 RESID 17 (M): 4.981 -2.443 ----- -0.474 -0.464 0.691 RESID 18 (R): 0.410 -0.433 ----- 0.275 0.494 -2.684 RESID 19 (F): -1.816 0.570 ----- 0.437 0.551 -0.134 RESID 20 (L): 2.147 -0.038 ----- -1.515 2.291 -0.755 RESID 21 (I): 3.513 -0.063 ----- 2.558 1.093 0.228 RESID 25 (P): ----- -0.140 ----- -1.304 2.175 ----- RESID 26 (T): 15.543 ----- ----- ----- ----- -1.364 RESID 28 (A): ----- 0.269 ----- -0.277 0.390 ----- RESID 29 (T): -5.062 0.474 ----- -0.721 -0.382 -0.279 RESID 30 (L): 3.737 -0.004 ----- 0.634 1.458 -0.730 RESID 31 (S): -3.553 ----- ----- ----- ----- -1.460 RESID 32 (T): -1.064 0.075 ----- -1.464 0.056 -0.713 RESID 33 (F): 1.735 0.379 ----- 0.335 1.475 -0.356 RESID 34 (I): -1.033 0.451 ----- 1.707 -5.734 -0.096 RESID 35 (E): 0.365 0.037 ----- 0.146 0.386 -0.166 RESID 36 (D): 0.205 0.059 ----- 0.784 -0.641 0.168 RESID 37 (L): 2.679 -0.457 ----- 0.915 -1.197 0.551 RESID 38 (K): -1.839 -0.048 ----- 0.176 -0.660 0.409 RESID 39 (K): 4.009 0.087 ----- 0.580 0.340 -0.014 RESID 40 (Y): -4.682 0.092 ----- 0.120 1.132 -0.336 RESID 41 (G): 5.109 ----- ----- 1.878 ----- 0.382 RESID 42 (A): 0.650 0.165 ----- 0.400 -0.803 0.462 RESID 43 (T): -5.135 0.098 ----- -0.570 1.020 -0.413 RESID 44 (T): 1.682 0.116 ----- 0.994 0.684 0.105 RESID 45 (V): 4.169 0.271 ----- -0.328 1.697 0.490 RESID 46 (V): 6.998 0.239 ----- 0.668 2.009 0.488 RESID 47 (R): 6.019 0.337 ----- -0.692 3.116 0.933 RESID 49 (C): ----- -0.837 ----- -2.362 11.153 ----- RESID 50 (E): -5.581 0.141 ----- -1.476 0.886 0.066 RESID 51 (V): 8.906 -0.838 ----- 2.214 -0.420 0.845 RESID 52 (T): 3.001 0.112 ----- 0.329 0.209 0.710 RESID 53 (Y): -6.479 0.326 ----- -2.702 0.693 -0.705 RESID 54 (D): -2.365 0.170 ----- -0.678 0.016 1.174 RESID 55 (K): -2.227 0.159 ----- 0.294 0.550 0.277 RESID 56 (T): 1.811 -0.458 ----- 5.378 -1.403 0.118 RESID 57 (P): ----- -0.160 ----- 0.331 0.202 ----- RESID 58 (L): -1.346 0.072 ----- 1.694 0.019 -1.311 RESID 59 (E): 0.611 0.343 ----- -0.334 -0.139 -0.654 RESID 60 (K): 0.670 -0.045 ----- 0.587 0.217 0.555 RESID 61 (D): 1.751 0.302 ----- -0.482 0.954 -0.403 RESID 62 (G): -1.576 ----- ----- 0.487 ----- 0.156 RESID 63 (I): 3.162 -0.019 ----- -0.492 -1.398 -0.062 RESID 64 (T): 2.231 -0.237 ----- 1.129 0.245 -0.550 RESID 65 (V): 1.869 0.975 ----- -1.323 0.872 0.269 RESID 66 (V): 0.087 -0.288 ----- -0.310 1.998 1.266 RESID 67 (D): 1.055 0.293 ----- 2.094 0.083 0.271 RESID 68 (W): 2.854 0.385 ----- -1.452 0.822 0.511 RESID 69 (P): ----- -0.537 ----- -0.196 0.934 ----- RESID 70 (F): -5.696 0.357 ----- -3.043 0.391 -0.432 RESID 71 (D): -2.056 -0.287 ----- 0.894 1.725 0.560 RESID 73 (G): ----- ----- ----- ----- ----- 0.563 RESID 74 (A): -0.686 0.031 ----- 0.182 0.968 0.066 RESID 75 (P): ----- ----- ----- ----- 0.814 ----- RESID 79 (K): -2.039 -0.524 ----- 1.088 -1.055 0.803 RESID 80 (V): -3.645 -0.175 ----- -1.506 -0.456 -1.683 RESID 81 (V): 3.255 -0.441 ----- 2.140 0.541 -0.665 RESID 82 (E): -2.785 -0.113 ----- -0.431 0.245 0.122 RESID 83 (D): 1.405 -0.292 ----- 0.334 -2.616 0.494 RESID 84 (W): 2.540 0.626 ----- -0.674 -0.044 0.626 RESID 85 (L): -0.069 -0.260 ----- 0.217 0.769 0.389 RESID 86 (S): -0.839 -0.010 ----- 0.534 -0.183 -0.043 RESID 87 (L): 2.263 0.126 ----- 0.599 1.256 0.526 RESID 88 (V): -2.350 -0.644 ----- -0.646 -0.673 0.540 RESID 89 (K): -0.278 -0.291 ----- 0.420 0.495 -0.725 RESID 90 (A): -2.529 -0.133 ----- 1.054 -0.893 -0.326 RESID 91 (K): -2.509 0.014 ----- -1.310 -1.732 0.493 RESID 92 (F): -5.001 0.278 ----- -0.736 -1.429 -0.937 RESID 93 (C): -1.915 0.606 ----- 2.344 0.144 -0.020 RESID 94 (E): -1.859 -0.159 ----- 1.449 -0.054 -0.088 RESID 95 (A): -1.856 0.151 ----- 0.202 -2.438 0.088 RESID 96 (P): ----- 0.450 ----- 0.578 1.074 ----- RESID 97 (G): 0.353 ----- ----- -0.103 ----- 1.004 RESID 98 (S): 0.838 0.288 ----- -1.330 0.151 0.212 RESID 99 (C): -0.779 0.133 ----- -1.800 -1.935 -0.745 RESID 100 (V): 9.338 -0.061 ----- 2.288 -0.047 -0.108 RESID 101 (A): -0.214 1.133 ----- -0.431 1.640 0.566 RESID 102 (V): 2.024 1.393 ----- -1.558 -0.333 0.795 RESID 103 (H): -1.705 -0.297 ----- 0.345 0.529 0.264 RESID 104 (C): 0.806 -0.076 ----- -1.761 2.410 -0.462 RESID 105 (V): 2.436 0.439 ----- 1.576 0.045 -0.343 RESID 106 (A): 3.573 0.250 ----- 0.401 0.347 1.688 RESID 107 (G): 2.451 ----- ----- 1.416 ----- 0.157 RESID 108 (L): -5.908 0.685 ----- -1.844 4.595 -0.732 RESID 109 (G): 7.946 ----- ----- 1.688 ----- 2.529 RESID 110 (R): 4.473 -0.107 ----- 1.324 2.841 1.858 RESID 112 (P): ----- -0.370 ----- 1.023 -0.725 ----- RESID 113 (V): -2.880 0.029 ----- -0.036 -1.172 -0.134 RESID 114 (L): -0.203 -0.237 ----- -0.291 -3.000 -1.122 RESID 115 (V): 4.548 -0.313 ----- 1.276 -0.528 -0.453 RESID 116 (A): -1.511 -0.311 ----- 0.986 -0.673 0.478 RESID 117 (L): -3.916 -0.074 ----- 0.619 2.294 0.648 RESID 118 (A): 0.017 0.516 ----- 1.091 1.187 1.075 RESID 119 (L): -3.287 -0.155 ----- 0.495 -1.909 0.572 RESID 120 (I): 3.366 0.871 ----- -0.426 1.700 0.362 RESID 121 (E): 2.594 0.529 ----- -0.061 0.387 0.886 RESID 122 (S): 2.034 0.569 ----- -2.190 0.749 -0.062 RESID 123 (G): -0.834 ----- ----- 0.599 ----- 0.055 RESID 124 (M): 3.382 -0.341 ----- 3.131 -1.376 0.598 RESID 125 (K): 1.769 -0.062 ----- 0.452 0.675 0.492 RESID 126 (Y): -4.086 0.142 ----- -0.783 0.185 0.102 RESID 127 (E): 1.662 0.234 ----- 0.685 0.463 0.457 RESID 128 (D): -0.559 0.092 ----- -0.334 -0.456 -1.245 RESID 129 (A): 2.476 0.259 ----- 0.174 -0.069 -0.020 RESID 130 (I): -3.682 -0.144 ----- 1.313 0.540 -0.322 RESID 131 (Q): 0.787 0.061 ----- 0.356 0.467 -0.699 RESID 132 (F): -0.849 0.094 ----- -0.299 0.904 0.583 RESID 133 (I): 1.180 -0.105 ----- 0.031 -0.015 0.043 RESID 134 (R): -0.918 0.275 ----- 0.608 -0.750 0.236 RESID 135 (Q): -1.255 -0.087 ----- 0.103 -0.111 -0.411 RESID 136 (K): -0.481 0.273 ----- -1.830 0.546 -0.426 RESID 139 (G): ----- ----- ----- 0.526 ----- ----- RESID 140 (A): -4.084 -0.133 ----- -0.219 0.085 -0.159 RESID 141 (I): -3.426 -0.893 ----- 6.781 -4.319 0.666 RESID 142 (N): 8.960 0.176 ----- -3.589 -1.020 0.433 RESID 144 (K): ----- 0.224 ----- ----- ----- ----- RESID 145 (Q): 2.733 -0.314 ----- 0.370 0.162 0.382 RESID 146 (L): 2.110 -0.189 ----- 0.514 -0.202 0.775 RESID 147 (T): 2.523 0.116 ----- 0.264 0.031 0.113 RESID 148 (Y): -3.331 -0.027 ----- -0.077 -0.254 -1.191 RESID 149 (L): 1.165 0.412 ----- 1.245 2.006 0.559 RESID 150 (E): 2.679 -1.111 ----- -0.188 -0.012 0.878 RESID 151 (K): -1.141 -0.120 ----- -1.219 -0.577 -0.318 RESID 152 (Y): 2.003 -0.470 ----- 0.606 -0.685 -0.437 RESID 153 (R): 3.897 0.152 ----- -0.431 -1.813 -0.236 RESID 154 (P): ----- -0.028 ----- -0.770 1.460 ----- RESID 155 (K): -0.711 0.221 ----- -0.446 1.184 1.242 RESID 156 (Q): 2.504 0.290 ----- -0.105 0.171 0.071 RESID 157 (R): -4.275 -0.296 ----- 0.801 -0.268 0.401 RESID 158 (L): 0.744 0.389 ----- -3.500 -1.051 0.156 RESID 161 (K): ----- -0.336 ----- 1.284 -1.309 -0.542 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 125 Average Difference: -0.471 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 145 Average Difference: -0.053 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 135 Average Difference: -0.173 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 129 Average Difference: -0.227 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 127 Average Difference: -0.086 +/- 0.708 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.454 -0.107 RESID 7 (P): CA 62.538 62.538 62.803 -0.265 RESID 7 (P): CB 31.792 31.792 32.520 -0.728 RESID 8 (A): N 126.708 126.708 126.653 0.055 RESID 8 (A): HA 4.611 4.611 4.801 -0.190 RESID 8 (A): CA 50.308 50.308 49.336 0.972 RESID 8 (A): CB 18.205 18.205 19.419 -1.214 RESID 8 (A): H 8.399 8.399 8.221 0.178 RESID 9 (P): HA 4.651 4.651 4.331 0.320 RESID 9 (P): CA 62.583 62.583 61.890 0.693 RESID 9 (P): CB 32.511 32.511 32.384 0.127 RESID 10 (V): N 118.581 118.581 119.378 -0.797 RESID 10 (V): HA 4.301 4.301 4.315 -0.014 RESID 10 (V): CA 60.833 60.833 61.523 -0.690 RESID 10 (V): CB 34.677 34.677 34.609 0.068 RESID 10 (V): H 8.025 8.025 7.919 0.106 RESID 11 (E): N 129.673 129.673 128.735 0.938 RESID 11 (E): HA 5.085 5.085 5.151 -0.066 RESID 11 (E): CA 54.747 54.747 54.909 -0.162 RESID 11 (E): CB 32.129 32.129 31.791 0.338 RESID 11 (E): H 8.723 8.723 8.790 -0.067 RESID 12 (V): N 127.093 127.093 128.012 -0.919 RESID 12 (V): HA 4.283 4.283 4.528 -0.245 RESID 12 (V): CA 61.596 61.596 60.130 1.466 RESID 12 (V): CB 34.546 34.546 33.399 1.147 RESID 12 (V): H 9.247 9.247 9.131 0.116 RESID 13 (S): N 123.385 123.385 125.526 -2.141 RESID 13 (S): HA 5.302 5.302 4.832 0.470 RESID 13 (S): CA 56.409 56.409 58.278 -1.869 RESID 13 (S): CB 64.981 64.981 63.383 1.598 RESID 13 (S): H 9.001 9.001 8.702 0.299 RESID 14 (Y): N 124.413 124.413 128.049 -3.636 RESID 14 (Y): HA 4.537 4.537 4.545 -0.008 RESID 14 (Y): CA 58.233 58.233 57.782 0.451 RESID 14 (Y): CB 41.579 41.579 39.877 1.702 RESID 14 (Y): H 8.347 8.347 8.940 -0.593 RESID 15 (K): N 125.130 125.130 119.238 5.892 RESID 15 (K): HA 3.399 3.399 3.987 -0.588 RESID 15 (K): CA 58.374 58.374 58.509 -0.135 RESID 15 (K): CB 29.894 29.894 32.278 -2.384 RESID 15 (K): H 8.820 8.820 8.065 0.755 RESID 16 (H): N 121.278 121.278 118.007 3.271 RESID 16 (H): HA 4.450 4.450 4.710 -0.260 RESID 16 (H): CA 56.738 56.738 55.267 1.471 RESID 16 (H): CB 30.229 30.229 29.843 0.386 RESID 16 (H): H 8.784 8.784 8.158 0.626 RESID 17 (M): N 120.113 120.113 114.956 5.157 RESID 17 (M): HA 2.326 2.326 4.773 -2.447 RESID 17 (M): CA 54.714 54.714 55.179 -0.465 RESID 17 (M): CB 34.848 34.848 35.475 -0.627 RESID 17 (M): H 8.106 8.106 7.423 0.683 RESID 18 (R): N 121.252 121.252 120.097 1.155 RESID 18 (R): HA 4.839 4.839 5.314 -0.475 RESID 18 (R): CA 56.794 56.794 56.381 0.413 RESID 18 (R): CB 33.816 33.816 33.975 -0.159 RESID 18 (R): H 5.904 5.904 8.601 -2.697 RESID 19 (F): N 121.195 121.195 122.025 -0.830 RESID 19 (F): HA 6.000 6.000 5.193 0.807 RESID 19 (F): CA 55.618 55.618 55.864 -0.245 RESID 19 (F): CB 43.616 43.616 43.907 -0.291 RESID 19 (F): H 9.178 9.178 9.270 -0.092 RESID 20 (L): N 123.804 123.804 122.549 1.255 RESID 20 (L): HA 5.110 5.110 5.284 -0.174 RESID 20 (L): CA 52.568 52.568 53.843 -1.276 RESID 20 (L): CB 46.883 46.883 44.800 2.083 RESID 20 (L): H 8.601 8.601 9.323 -0.722 RESID 21 (I): N 126.661 126.661 122.507 4.154 RESID 21 (I): HA 5.131 5.131 5.278 -0.147 RESID 21 (I): CA 60.828 60.828 58.610 2.218 RESID 21 (I): CB 38.209 38.209 37.887 0.322 RESID 21 (I): H 9.323 9.323 9.208 0.115 RESID 25 (P): HA 4.329 4.329 4.429 -0.100 RESID 25 (P): CA 61.818 61.818 63.091 -1.273 RESID 25 (P): CB 32.524 32.524 30.239 2.285 RESID 26 (T): N 131.812 131.812 117.444 14.368 RESID 26 (T): H 6.781 6.781 8.014 -1.233 RESID 28 (A): HA 4.344 4.344 4.153 0.191 RESID 28 (A): CA 54.021 54.021 53.741 0.280 RESID 28 (A): CB 19.183 19.183 19.174 0.009 RESID 29 (T): N 104.375 104.375 110.532 -6.157 RESID 29 (T): HA 4.847 4.847 4.418 0.429 RESID 29 (T): CA 60.370 60.370 61.478 -1.108 RESID 29 (T): CB 69.135 69.135 69.337 -0.202 RESID 29 (T): H 7.642 7.642 7.749 -0.107 RESID 30 (L): N 124.383 124.383 122.065 2.318 RESID 30 (L): HA 4.013 4.013 4.003 0.010 RESID 30 (L): CA 57.711 57.711 56.871 0.840 RESID 30 (L): CB 42.354 42.354 40.582 1.772 RESID 30 (L): H 7.356 7.356 7.841 -0.485 RESID 31 (S): N 111.792 111.792 114.162 -2.370 RESID 31 (S): H 6.915 6.915 8.331 -1.416 RESID 32 (T): N 116.374 116.374 116.831 -0.457 RESID 32 (T): HA 4.109 4.109 4.242 -0.133 RESID 32 (T): CA 65.142 65.142 66.167 -1.025 RESID 32 (T): CB 68.628 68.628 69.151 -0.523 RESID 32 (T): H 7.589 7.589 7.905 -0.316 RESID 33 (F): N 124.790 124.790 123.603 1.187 RESID 33 (F): HA 4.475 4.475 4.441 0.034 RESID 33 (F): CA 61.050 61.050 60.721 0.329 RESID 33 (F): CB 39.839 39.839 38.594 1.245 RESID 33 (F): H 7.644 7.644 8.142 -0.498 RESID 34 (I): N 117.776 117.776 117.654 0.122 RESID 34 (I): HA 3.347 3.347 3.132 0.215 RESID 34 (I): CA 67.022 67.022 65.364 1.658 RESID 34 (I): CB 31.646 31.646 37.317 -5.671 RESID 34 (I): H 8.535 8.535 8.614 -0.079 RESID 35 (E): N 119.202 119.202 119.413 -0.211 RESID 35 (E): HA 3.927 3.927 3.960 -0.033 RESID 35 (E): CA 59.746 59.746 59.657 0.089 RESID 35 (E): CB 29.375 29.375 28.972 0.403 RESID 35 (E): H 7.512 7.512 7.567 -0.055 RESID 36 (D): N 121.117 121.117 120.443 0.674 RESID 36 (D): HA 4.554 4.554 4.473 0.081 RESID 36 (D): CA 57.938 57.938 57.087 0.851 RESID 36 (D): CB 40.119 40.119 40.329 -0.210 RESID 36 (D): H 8.049 8.049 8.246 -0.197 RESID 37 (L): N 119.257 119.257 116.843 2.414 RESID 37 (L): HA 3.753 3.753 4.174 -0.421 RESID 37 (L): CA 58.503 58.503 57.723 0.780 RESID 37 (L): CB 39.960 39.960 40.986 -1.026 RESID 37 (L): H 8.016 8.016 7.531 0.485 RESID 38 (K): N 117.743 117.743 119.833 -2.090 RESID 38 (K): HA 4.098 4.098 4.085 0.013 RESID 38 (K): CA 59.304 59.304 59.378 -0.074 RESID 38 (K): CB 32.268 32.268 32.752 -0.484 RESID 38 (K): H 8.336 8.336 7.896 0.440 RESID 39 (K): N 122.164 122.164 117.823 4.341 RESID 39 (K): HA 4.156 4.156 4.080 0.076 RESID 39 (K): CA 59.433 59.433 58.849 0.584 RESID 39 (K): CB 32.411 32.411 32.055 0.356 RESID 39 (K): H 8.113 8.113 8.124 -0.011 RESID 40 (Y): N 114.347 114.347 118.277 -3.930 RESID 40 (Y): HA 4.395 4.395 4.277 0.118 RESID 40 (Y): CA 59.650 59.650 59.420 0.230 RESID 40 (Y): CB 39.696 39.696 38.417 1.279 RESID 40 (Y): H 7.626 7.626 7.865 -0.239 RESID 41 (G): N 109.921 109.921 104.598 5.323 RESID 41 (G): CA 46.766 46.766 44.965 1.802 RESID 41 (G): H 7.878 7.878 7.406 0.472 RESID 42 (A): N 123.757 123.757 123.254 0.503 RESID 42 (A): HA 5.158 5.158 5.009 0.149 RESID 42 (A): CA 51.138 51.138 50.808 0.330 RESID 42 (A): CB 19.909 19.909 20.741 -0.832 RESID 42 (A): H 8.544 8.544 8.261 0.283 RESID 43 (T): N 109.574 109.574 115.232 -5.658 RESID 43 (T): HA 4.479 4.479 4.400 0.079 RESID 43 (T): CA 61.144 61.144 61.742 -0.598 RESID 43 (T): CB 69.180 69.180 67.985 1.195 RESID 43 (T): H 7.969 7.969 8.139 -0.170 RESID 44 (T): N 118.101 118.101 116.396 1.705 RESID 44 (T): HA 5.226 5.226 5.003 0.223 RESID 44 (T): CA 62.061 62.061 61.142 0.919 RESID 44 (T): CB 72.595 72.595 72.311 0.284 RESID 44 (T): H 7.458 7.458 7.425 0.033 RESID 45 (V): N 127.571 127.571 123.515 4.056 RESID 45 (V): HA 4.702 4.702 4.426 0.276 RESID 45 (V): CA 60.504 60.504 61.288 -0.784 RESID 45 (V): CB 35.182 35.182 32.818 2.364 RESID 45 (V): H 9.398 9.398 9.050 0.348 RESID 46 (V): N 129.011 129.011 120.964 8.047 RESID 46 (V): HA 4.330 4.330 4.329 0.001 RESID 46 (V): CA 61.517 61.517 62.223 -0.706 RESID 46 (V): CB 32.232 32.232 30.061 2.171 RESID 46 (V): H 9.342 9.342 8.991 0.351 RESID 47 (R): N 129.852 129.852 119.471 10.381 RESID 47 (R): HA 4.295 4.295 4.103 0.192 RESID 47 (R): CA 56.019 56.019 57.296 -1.277 RESID 47 (R): CB 30.817 30.817 30.105 0.712 RESID 47 (R): H 9.037 9.037 7.835 1.202 RESID 49 (C): HA 3.934 3.934 4.867 -0.933 RESID 49 (C): CA 55.688 55.688 56.958 -1.270 RESID 49 (C): CB 41.121 41.121 28.836 12.285 RESID 50 (E): N 114.931 114.931 121.773 -6.842 RESID 50 (E): HA 4.086 4.086 4.225 -0.139 RESID 50 (E): CA 56.300 56.300 56.293 0.007 RESID 50 (E): CB 29.445 29.445 28.249 1.196 RESID 50 (E): H 8.669 8.669 8.345 0.324 RESID 51 (V): N 122.453 122.453 119.217 3.236 RESID 51 (V): HA 3.421 3.421 4.170 -0.749 RESID 51 (V): CA 64.120 64.120 62.408 1.712 RESID 51 (V): CB 32.030 32.030 32.561 -0.531 RESID 51 (V): H 8.356 8.356 7.874 0.482 RESID 52 (T): N 118.382 118.382 117.915 0.467 RESID 52 (T): HA 4.525 4.525 4.472 0.053 RESID 52 (T): CA 61.197 61.197 61.529 -0.332 RESID 52 (T): CB 69.429 69.429 68.540 0.889 RESID 52 (T): H 8.936 8.936 8.210 0.726 RESID 53 (Y): N 116.747 116.747 120.373 -3.626 RESID 53 (Y): HA 4.762 4.762 4.820 -0.058 RESID 53 (Y): CA 55.653 55.653 56.926 -1.273 RESID 53 (Y): CB 39.833 39.833 40.214 -0.381 RESID 53 (Y): H 7.040 7.040 7.792 -0.752 RESID 54 (D): N 123.720 123.720 126.857 -3.137 RESID 54 (D): HA 4.508 4.508 4.288 0.220 RESID 54 (D): CA 53.571 53.571 53.935 -0.364 RESID 54 (D): CB 41.364 41.364 41.339 0.025 RESID 54 (D): H 9.280 9.280 8.412 0.868 RESID 55 (K): N 121.455 121.455 123.205 -1.750 RESID 55 (K): HA 4.519 4.519 3.772 0.747 RESID 55 (K): CA 56.944 56.944 56.410 0.534 RESID 55 (K): CB 32.940 32.940 31.795 1.145 RESID 55 (K): H 8.497 8.497 8.020 0.477 RESID 56 (T): N 120.743 120.743 119.260 1.483 RESID 56 (T): HA 4.120 4.120 4.485 -0.365 RESID 56 (T): CA 68.652 68.652 63.264 5.388 RESID 56 (T): CB 66.508 66.508 67.874 -1.366 RESID 56 (T): H 8.701 8.701 8.382 0.319 RESID 57 (P): HA 4.291 4.291 4.470 -0.179 RESID 57 (P): CA 65.833 65.833 65.550 0.283 RESID 57 (P): CB 31.390 31.390 31.347 0.043 RESID 58 (L): N 116.313 116.313 117.292 -0.979 RESID 58 (L): HA 4.054 4.054 4.023 0.031 RESID 58 (L): CA 59.142 59.142 57.708 1.434 RESID 58 (L): CB 40.354 40.354 39.760 0.594 RESID 58 (L): H 7.170 7.170 8.470 -1.300 RESID 59 (E): N 120.470 120.470 119.843 0.627 RESID 59 (E): HA 4.391 4.391 4.078 0.313 RESID 59 (E): CA 59.104 59.104 58.759 0.345 RESID 59 (E): CB 29.326 29.326 29.052 0.274 RESID 59 (E): H 7.794 7.794 8.668 -0.874 RESID 60 (K): N 119.911 119.911 119.399 0.512 RESID 60 (K): HA 4.108 4.108 4.193 -0.085 RESID 60 (K): CA 58.555 58.555 57.612 0.943 RESID 60 (K): CB 32.063 32.063 31.927 0.136 RESID 60 (K): H 8.246 8.246 7.738 0.508 RESID 61 (D): N 119.142 119.142 117.132 2.010 RESID 61 (D): HA 4.970 4.970 4.692 0.278 RESID 61 (D): CA 53.779 53.779 54.212 -0.433 RESID 61 (D): CB 41.887 41.887 40.803 1.084 RESID 61 (D): H 7.235 7.235 7.636 -0.401 RESID 62 (G): N 105.820 105.820 107.801 -1.981 RESID 62 (G): CA 46.042 46.042 45.931 0.111 RESID 62 (G): H 7.742 7.742 7.555 0.187 RESID 63 (I): N 123.074 123.074 120.180 2.894 RESID 63 (I): HA 4.338 4.338 4.084 0.254 RESID 63 (I): CA 59.530 59.530 60.805 -1.275 RESID 63 (I): CB 38.518 38.518 38.793 -0.275 RESID 63 (I): H 7.870 7.870 7.665 0.205 RESID 64 (T): N 123.510 123.510 124.004 -0.494 RESID 64 (T): HA 4.316 4.316 4.151 0.165 RESID 64 (T): CA 63.015 63.015 63.322 -0.307 RESID 64 (T): CB 70.376 70.376 68.415 1.961 RESID 64 (T): H 8.200 8.200 8.765 -0.565 RESID 65 (V): N 128.299 128.299 128.018 0.281 RESID 65 (V): HA 5.048 5.048 3.947 1.101 RESID 65 (V): CA 61.047 61.047 62.736 -1.689 RESID 65 (V): CB 33.117 33.117 31.646 1.471 RESID 65 (V): H 8.919 8.919 8.468 0.451 RESID 66 (V): N 129.962 129.962 129.389 0.573 RESID 66 (V): HA 3.927 3.927 3.911 0.016 RESID 66 (V): CA 60.683 60.683 59.663 1.020 RESID 66 (V): CB 33.620 33.620 31.700 1.920 RESID 66 (V): H 9.145 9.145 8.109 1.036 RESID 67 (D): N 126.437 126.437 124.099 2.338 RESID 67 (D): HA 5.319 5.319 4.798 0.521 RESID 67 (D): CA 54.170 54.170 51.936 2.234 RESID 67 (D): CB 43.071 43.071 41.176 1.895 RESID 67 (D): H 8.099 8.099 7.301 0.798 RESID 68 (W): N 125.863 125.863 121.607 4.256 RESID 68 (W): HA 5.540 5.540 5.027 0.513 RESID 68 (W): CA 51.631 51.631 54.302 -2.671 RESID 68 (W): CB 30.303 30.303 33.074 -2.771 RESID 68 (W): H 8.305 8.305 7.549 0.756 RESID 69 (P): HA 3.985 3.985 4.840 -0.855 RESID 69 (P): CA 62.943 62.943 63.143 -0.200 RESID 69 (P): CB 31.544 31.544 30.558 0.986 RESID 70 (F): N 113.153 113.153 118.777 -5.624 RESID 70 (F): HA 4.760 4.760 4.393 0.367 RESID 70 (F): CA 56.067 56.067 58.362 -2.295 RESID 70 (F): CB 39.334 39.334 38.881 0.453 RESID 70 (F): H 7.237 7.237 8.754 -1.517 RESID 71 (D): N 120.632 120.632 119.283 1.349 RESID 71 (D): HA 4.282 4.282 4.512 -0.230 RESID 71 (D): CA 55.907 55.907 53.925 1.982 RESID 71 (D): CB 41.099 41.099 38.815 2.284 RESID 71 (D): H 8.514 8.514 8.217 0.297 RESID 73 (G): H 8.510 8.510 8.611 -0.101 RESID 74 (A): N 123.138 123.138 122.660 0.478 RESID 74 (A): HA 4.840 4.840 4.882 -0.042 RESID 74 (A): CA 50.106 50.106 50.043 0.063 RESID 74 (A): CB 20.264 20.264 19.642 0.622 RESID 74 (A): H 7.833 7.833 7.912 -0.079 RESID 75 (P): CB 31.456 31.456 31.497 -0.041 RESID 79 (K): N 119.944 119.944 121.555 -1.611 RESID 79 (K): HA 3.940 3.940 4.319 -0.379 RESID 79 (K): CA 58.824 58.824 57.400 1.424 RESID 79 (K): CB 32.310 32.310 33.127 -0.817 RESID 79 (K): H 8.425 8.425 7.695 0.730 RESID 80 (V): N 116.231 116.231 119.560 -3.329 RESID 80 (V): HA 3.395 3.395 3.738 -0.343 RESID 80 (V): CA 64.913 64.913 65.115 -0.202 RESID 80 (V): CB 31.293 31.293 31.447 -0.154 RESID 80 (V): H 6.338 6.338 8.170 -1.832 RESID 81 (V): N 118.082 118.082 115.368 2.714 RESID 81 (V): HA 3.185 3.185 3.612 -0.427 RESID 81 (V): CA 68.624 68.624 66.608 2.016 RESID 81 (V): CB 31.645 31.645 30.913 0.732 RESID 81 (V): H 7.362 7.362 7.892 -0.530 RESID 82 (E): N 117.196 117.196 118.773 -1.577 RESID 82 (E): HA 3.936 3.936 3.946 -0.010 RESID 82 (E): CA 59.494 59.494 59.797 -0.303 RESID 82 (E): CB 29.451 29.451 28.904 0.547 RESID 82 (E): H 7.878 7.878 7.751 0.127 RESID 83 (D): N 121.828 121.828 120.130 1.698 RESID 83 (D): HA 4.239 4.239 4.328 -0.089 RESID 83 (D): CA 57.279 57.279 56.355 0.924 RESID 83 (D): CB 38.149 38.149 39.280 -1.131 RESID 83 (D): H 8.156 8.156 7.492 0.664 RESID 84 (W): N 124.374 124.374 122.153 2.221 RESID 84 (W): HA 4.924 4.924 4.220 0.704 RESID 84 (W): CA 60.022 60.022 60.563 -0.541 RESID 84 (W): CB 29.810 29.810 29.752 0.058 RESID 84 (W): H 8.939 8.939 8.065 0.874 RESID 85 (L): N 117.918 117.918 117.366 0.552 RESID 85 (L): HA 3.760 3.760 4.018 -0.258 RESID 85 (L): CA 57.998 57.998 57.555 0.443 RESID 85 (L): CB 41.329 41.329 40.332 0.997 RESID 85 (L): H 8.723 8.723 8.071 0.652 RESID 86 (S): N 114.182 114.182 115.231 -1.049 RESID 86 (S): HA 4.187 4.187 4.107 0.080 RESID 86 (S): CA 61.997 61.997 61.512 0.485 RESID 86 (S): CB 62.984 62.984 63.152 -0.168 RESID 86 (S): H 8.067 8.067 7.981 0.086 RESID 87 (L): N 125.441 125.441 122.204 3.237 RESID 87 (L): HA 4.210 4.210 4.088 0.122 RESID 87 (L): CA 58.937 58.937 58.149 0.788 RESID 87 (L): CB 42.579 42.579 41.633 0.946 RESID 87 (L): H 8.300 8.300 8.238 0.062 RESID 88 (V): N 116.784 116.784 119.529 -2.745 RESID 88 (V): HA 3.066 3.066 3.691 -0.625 RESID 88 (V): CA 66.385 66.385 68.010 -1.625 RESID 88 (V): CB 30.764 30.764 31.491 -0.727 RESID 88 (V): H 8.468 8.468 8.027 0.441 RESID 89 (K): N 118.569 118.569 118.787 -0.218 RESID 89 (K): HA 4.025 4.025 4.339 -0.314 RESID 89 (K): CA 59.476 59.476 59.125 0.351 RESID 89 (K): CB 32.856 32.856 32.357 0.499 RESID 89 (K): H 7.652 7.652 8.565 -0.913 RESID 90 (A): N 119.043 119.043 121.239 -2.196 RESID 90 (A): HA 4.151 4.151 4.351 -0.200 RESID 90 (A): CA 55.045 55.045 54.084 0.961 RESID 90 (A): CB 18.454 18.454 19.601 -1.147 RESID 90 (A): H 7.616 7.616 7.876 -0.260 RESID 91 (K): N 117.654 117.654 120.276 -2.622 RESID 91 (K): HA 3.937 3.937 4.095 -0.158 RESID 91 (K): CA 57.754 57.754 59.027 -1.273 RESID 91 (K): CB 30.163 30.163 31.971 -1.808 RESID 91 (K): H 8.658 8.658 8.601 0.057 RESID 92 (F): N 113.471 113.471 118.753 -5.282 RESID 92 (F): HA 4.619 4.619 4.461 0.158 RESID 92 (F): CA 58.595 58.595 59.067 -0.472 RESID 92 (F): CB 37.684 37.684 39.377 -1.693 RESID 92 (F): H 7.472 7.472 8.484 -1.012 RESID 93 (C): N 117.138 117.138 118.811 -1.673 RESID 93 (C): HA 4.363 4.363 3.685 0.678 RESID 93 (C): CA 61.964 61.964 59.690 2.274 RESID 93 (C): CB 27.478 27.478 26.719 0.759 RESID 93 (C): H 7.562 7.562 7.086 0.476 RESID 94 (E): N 118.594 118.594 119.491 -0.897 RESID 94 (E): HA 4.127 4.127 4.330 -0.203 RESID 94 (E): CA 58.041 58.041 56.450 1.591 RESID 94 (E): CB 30.073 30.073 30.178 -0.105 RESID 94 (E): H 8.236 8.236 8.382 -0.146 RESID 95 (A): N 121.081 121.081 123.381 -2.300 RESID 95 (A): HA 4.877 4.877 4.769 0.108 RESID 95 (A): CA 49.369 49.369 49.079 0.290 RESID 95 (A): CB 18.124 18.124 19.714 -1.590 RESID 95 (A): H 7.898 7.898 7.485 0.413 RESID 96 (P): HA 4.823 4.823 4.393 0.430 RESID 96 (P): CA 63.967 63.967 63.405 0.562 RESID 96 (P): CB 31.556 31.556 30.430 1.126 RESID 97 (G): N 113.478 113.478 113.273 0.205 RESID 97 (G): CA 45.699 45.699 45.788 -0.089 RESID 97 (G): H 9.198 9.198 8.262 0.936 RESID 98 (S): N 115.643 115.643 114.448 1.195 RESID 98 (S): HA 4.560 4.560 4.248 0.312 RESID 98 (S): CA 58.923 58.923 60.361 -1.438 RESID 98 (S): CB 64.427 64.427 64.285 0.142 RESID 98 (S): H 8.066 8.066 8.006 0.060 RESID 99 (C): N 115.484 115.484 116.676 -1.192 RESID 99 (C): HA 5.397 5.397 5.051 0.346 RESID 99 (C): CA 55.787 55.787 57.437 -1.650 RESID 99 (C): CB 29.985 29.985 31.641 -1.656 RESID 99 (C): H 7.532 7.532 8.053 -0.521 RESID 100 (V): N 128.065 128.065 118.053 10.012 RESID 100 (V): HA 4.308 4.308 4.239 0.069 RESID 100 (V): CA 61.631 61.631 59.698 1.933 RESID 100 (V): CB 34.384 34.384 31.730 2.654 RESID 100 (V): H 8.392 8.392 8.115 0.277 RESID 101 (A): N 130.346 130.346 130.951 -0.605 RESID 101 (A): HA 5.760 5.760 4.824 0.936 RESID 101 (A): CA 50.101 50.101 51.261 -1.160 RESID 101 (A): CB 21.118 21.118 19.357 1.761 RESID 101 (A): H 8.882 8.882 8.189 0.693 RESID 102 (V): N 120.866 120.866 118.571 2.295 RESID 102 (V): HA 5.623 5.623 4.578 1.045 RESID 102 (V): CA 58.795 58.795 59.898 -1.103 RESID 102 (V): CB 35.140 35.140 35.928 -0.788 RESID 102 (V): H 9.359 9.359 8.927 0.432 RESID 103 (H): N 120.019 120.019 123.087 -3.068 RESID 103 (H): HA 4.783 4.783 4.633 0.150 RESID 103 (H): CA 55.292 55.292 57.459 -2.167 RESID 103 (H): CB 33.032 33.032 30.049 2.983 RESID 103 (H): H 8.749 8.749 8.492 0.257 RESID 104 (C): N 118.175 118.175 123.500 -5.325 RESID 104 (C): HA 4.697 4.697 4.811 -0.114 RESID 104 (C): CA 56.265 56.265 57.201 -0.936 RESID 104 (C): CB 33.179 33.179 30.826 2.353 RESID 104 (C): H 8.428 8.428 8.788 -0.360 RESID 105 (V): N 125.962 125.962 123.890 2.072 RESID 105 (V): HA 4.219 4.219 4.223 -0.004 RESID 105 (V): CA 66.483 66.483 62.343 4.140 RESID 105 (V): CB 32.383 32.383 32.592 -0.209 RESID 105 (V): H 8.422 8.422 8.179 0.243 RESID 106 (A): N 123.180 123.180 122.605 0.575 RESID 106 (A): HA 4.695 4.695 3.959 0.736 RESID 106 (A): CA 52.862 52.862 54.147 -1.285 RESID 106 (A): CB 20.123 20.123 18.425 1.698 RESID 106 (A): H 9.997 9.997 8.282 1.715 RESID 107 (G): N 109.076 109.076 105.162 3.914 RESID 107 (G): CA 46.619 46.619 44.715 1.904 RESID 107 (G): H 8.019 8.019 7.778 0.241 RESID 108 (L): N 117.413 117.413 122.569 -5.156 RESID 108 (L): HA 4.464 4.464 3.801 0.663 RESID 108 (L): CA 55.782 55.782 55.333 0.450 RESID 108 (L): CB 45.820 45.820 41.672 4.149 RESID 108 (L): H 7.598 7.598 8.428 -0.830 RESID 109 (G): N 111.143 111.143 106.868 4.275 RESID 109 (G): CA 47.641 47.641 47.743 -0.102 RESID 109 (G): H 10.576 10.576 8.711 1.865 RESID 110 (R): N 127.464 127.464 123.601 3.863 RESID 110 (R): HA 3.555 3.555 3.832 -0.277 RESID 110 (R): CA 60.426 60.426 59.028 1.398 RESID 110 (R): CB 32.183 32.183 29.303 2.880 RESID 110 (R): H 10.234 10.234 8.455 1.779 RESID 112 (P): HA 3.884 3.884 4.289 -0.405 RESID 112 (P): CA 66.532 66.532 65.398 1.134 RESID 112 (P): CB 30.909 30.909 31.551 -0.642 RESID 113 (V): N 116.720 116.720 119.973 -3.253 RESID 113 (V): HA 3.560 3.560 3.670 -0.110 RESID 113 (V): CA 66.730 66.730 66.900 -0.170 RESID 113 (V): CB 30.523 30.523 31.344 -0.821 RESID 113 (V): H 8.340 8.340 8.525 -0.185 RESID 114 (L): N 119.045 119.045 119.210 -0.165 RESID 114 (L): HA 3.658 3.658 4.283 -0.625 RESID 114 (L): CA 58.030 58.030 57.865 0.165 RESID 114 (L): CB 38.799 38.799 40.585 -1.786 RESID 114 (L): H 6.990 6.990 8.647 -1.657 RESID 115 (V): N 120.270 120.270 115.378 4.892 RESID 115 (V): HA 3.043 3.043 3.368 -0.325 RESID 115 (V): CA 67.509 67.509 66.188 1.321 RESID 115 (V): CB 30.787 30.787 30.779 0.008 RESID 115 (V): H 7.188 7.188 7.824 -0.636 RESID 116 (A): N 121.280 121.280 123.552 -2.272 RESID 116 (A): HA 3.761 3.761 4.042 -0.281 RESID 116 (A): CA 55.857 55.857 55.123 0.734 RESID 116 (A): CB 17.868 17.868 18.393 -0.525 RESID 116 (A): H 8.649 8.649 7.829 0.820 RESID 117 (L): N 116.557 116.557 120.205 -3.648 RESID 117 (L): HA 3.768 3.768 3.917 -0.149 RESID 117 (L): CA 58.360 58.360 57.862 0.498 RESID 117 (L): CB 43.067 43.067 40.868 2.199 RESID 117 (L): H 8.048 8.048 7.570 0.478 RESID 118 (A): N 119.916 119.916 120.143 -0.227 RESID 118 (A): HA 4.069 4.069 3.605 0.464 RESID 118 (A): CA 55.364 55.364 54.390 0.974 RESID 118 (A): CB 18.627 18.627 17.509 1.118 RESID 118 (A): H 7.691 7.691 6.870 0.821 RESID 119 (L): N 116.962 116.962 120.250 -3.288 RESID 119 (L): HA 3.875 3.875 4.092 -0.217 RESID 119 (L): CA 58.425 58.425 57.723 0.702 RESID 119 (L): CB 39.785 39.785 41.572 -1.787 RESID 119 (L): H 7.988 7.988 7.609 0.379 RESID 120 (I): N 123.209 123.209 119.606 3.603 RESID 120 (I): HA 4.749 4.749 3.904 0.845 RESID 120 (I): CA 64.104 64.104 64.562 -0.458 RESID 120 (I): CB 39.242 39.242 37.634 1.608 RESID 120 (I): H 8.643 8.643 8.141 0.502 RESID 121 (E): N 121.219 121.219 118.310 2.909 RESID 121 (E): HA 4.508 4.508 3.983 0.525 RESID 121 (E): CA 59.139 59.139 59.202 -0.063 RESID 121 (E): CB 29.233 29.233 29.027 0.206 RESID 121 (E): H 8.680 8.680 7.760 0.920 RESID 122 (S): N 114.306 114.306 112.464 1.842 RESID 122 (S): HA 4.783 4.783 4.252 0.531 RESID 122 (S): CA 58.581 58.581 60.753 -2.172 RESID 122 (S): CB 64.656 64.656 63.788 0.868 RESID 122 (S): H 7.834 7.834 8.017 -0.183 RESID 123 (G): N 108.666 108.666 109.042 -0.376 RESID 123 (G): CA 45.080 45.080 44.519 0.561 RESID 123 (G): H 7.902 7.902 7.785 0.117 RESID 124 (M): N 123.358 123.358 119.443 3.915 RESID 124 (M): HA 4.258 4.258 4.610 -0.352 RESID 124 (M): CA 56.698 56.698 53.453 3.245 RESID 124 (M): CB 34.104 34.104 35.469 -1.365 RESID 124 (M): H 7.970 7.970 7.456 0.514 RESID 125 (K): N 125.848 125.848 123.231 2.617 RESID 125 (K): HA 4.294 4.294 4.338 -0.044 RESID 125 (K): CA 56.909 56.909 55.483 1.426 RESID 125 (K): CB 32.737 32.737 32.371 0.366 RESID 125 (K): H 8.903 8.903 8.482 0.421 RESID 126 (Y): N 124.016 124.016 127.085 -3.069 RESID 126 (Y): HA 4.060 4.060 4.020 0.040 RESID 126 (Y): CA 61.734 61.734 62.467 -0.733 RESID 126 (Y): CB 37.942 37.942 38.144 -0.202 RESID 126 (Y): H 9.242 9.242 8.937 0.305 RESID 127 (E): N 119.702 119.702 118.127 1.575 RESID 127 (E): HA 3.393 3.393 3.280 0.113 RESID 127 (E): CA 60.215 60.215 60.069 0.146 RESID 127 (E): CB 28.985 28.985 28.596 0.389 RESID 127 (E): H 9.102 9.102 8.701 0.401 RESID 128 (D): N 118.661 118.661 119.377 -0.716 RESID 128 (D): HA 4.411 4.411 4.304 0.107 RESID 128 (D): CA 56.574 56.574 57.543 -0.969 RESID 128 (D): CB 40.106 40.106 40.032 0.073 RESID 128 (D): H 6.782 6.782 8.218 -1.436 RESID 129 (A): N 125.068 125.068 122.359 2.709 RESID 129 (A): HA 4.227 4.227 4.024 0.203 RESID 129 (A): CA 55.412 55.412 55.179 0.233 RESID 129 (A): CB 18.312 18.312 18.494 -0.182 RESID 129 (A): H 8.365 8.365 8.274 0.091 RESID 130 (I): N 115.533 115.533 119.458 -3.925 RESID 130 (I): HA 3.491 3.491 3.600 -0.109 RESID 130 (I): CA 64.116 64.116 62.945 1.171 RESID 130 (I): CB 36.786 36.786 36.514 0.272 RESID 130 (I): H 8.044 8.044 8.157 -0.113 RESID 131 (Q): N 118.503 118.503 118.363 0.140 RESID 131 (Q): HA 4.016 4.016 3.919 0.097 RESID 131 (Q): CA 58.791 58.791 59.033 -0.242 RESID 131 (Q): CB 28.439 28.439 28.502 -0.063 RESID 131 (Q): H 7.426 7.426 8.070 -0.644 RESID 132 (F): N 120.679 120.679 121.066 -0.387 RESID 132 (F): HA 4.323 4.323 4.219 0.104 RESID 132 (F): CA 60.175 60.175 60.350 -0.175 RESID 132 (F): CB 39.850 39.850 39.110 0.740 RESID 132 (F): H 8.416 8.416 7.820 0.596 RESID 133 (I): N 116.466 116.466 114.276 2.190 RESID 133 (I): HA 3.489 3.489 3.657 -0.168 RESID 133 (I): CA 63.997 63.997 64.047 -0.050 RESID 133 (I): CB 37.561 37.561 37.737 -0.176 RESID 133 (I): H 7.964 7.964 7.836 0.128 RESID 134 (R): N 119.204 119.204 119.755 -0.551 RESID 134 (R): HA 4.322 4.322 4.183 0.139 RESID 134 (R): CA 59.160 59.160 58.490 0.670 RESID 134 (R): CB 30.212 30.212 30.982 -0.770 RESID 134 (R): H 8.449 8.449 8.328 0.121 RESID 135 (Q): N 117.511 117.511 118.152 -0.641 RESID 135 (Q): HA 4.037 4.037 4.247 -0.210 RESID 135 (Q): CA 58.337 58.337 57.830 0.507 RESID 135 (Q): CB 28.439 28.439 29.016 -0.577 RESID 135 (Q): H 7.829 7.829 8.028 -0.199 RESID 136 (K): N 116.364 116.364 117.912 -1.548 RESID 136 (K): HA 4.294 4.294 4.365 -0.071 RESID 136 (K): CA 56.209 56.209 56.057 0.152 RESID 136 (K): CB 32.979 32.979 32.422 0.557 RESID 136 (K): H 7.280 7.280 7.648 -0.368 RESID 139 (G): CA 44.845 44.845 45.807 -0.962 RESID 140 (A): N 121.841 121.841 121.089 0.752 RESID 140 (A): HA 4.356 4.356 4.096 0.260 RESID 140 (A): CA 53.327 53.327 54.298 -0.971 RESID 140 (A): CB 19.574 19.574 19.328 0.246 RESID 140 (A): H 7.553 7.553 8.175 -0.622 RESID 141 (I): N 113.228 113.228 116.122 -2.894 RESID 141 (I): HA 3.338 3.338 3.975 -0.637 RESID 141 (I): CA 65.889 65.889 62.416 3.473 RESID 141 (I): CB 34.188 34.188 38.694 -4.506 RESID 141 (I): H 8.744 8.744 8.032 0.712 RESID 142 (N): N 126.808 126.808 117.273 9.535 RESID 142 (N): HA 4.723 4.723 4.447 0.276 RESID 142 (N): CA 52.083 52.083 55.262 -3.179 RESID 142 (N): CB 37.930 37.930 38.555 -0.625 RESID 142 (N): H 8.538 8.538 8.481 0.057 RESID 144 (K): HA 4.167 4.167 4.012 0.155 RESID 145 (Q): N 120.931 120.931 118.594 2.337 RESID 145 (Q): HA 3.735 3.735 4.047 -0.312 RESID 145 (Q): CA 58.835 58.835 58.352 0.483 RESID 145 (Q): CB 27.803 27.803 27.889 -0.086 RESID 145 (Q): H 8.737 8.737 7.918 0.819 RESID 146 (L): N 122.433 122.433 120.424 2.009 RESID 146 (L): HA 3.975 3.975 4.215 -0.240 RESID 146 (L): CA 59.013 59.013 58.506 0.507 RESID 146 (L): CB 41.796 41.796 42.142 -0.346 RESID 146 (L): H 8.917 8.917 7.785 1.132 RESID 147 (T): N 115.378 115.378 112.177 3.201 RESID 147 (T): HA 3.936 3.936 3.872 0.064 RESID 147 (T): CA 66.512 66.512 66.055 0.457 RESID 147 (T): CB 68.865 68.865 68.932 -0.067 RESID 147 (T): H 7.948 7.948 7.580 0.368 RESID 148 (Y): N 120.402 120.402 123.946 -3.544 RESID 148 (Y): HA 4.082 4.082 4.131 -0.049 RESID 148 (Y): CA 61.195 61.195 61.315 -0.120 RESID 148 (Y): CB 37.977 37.977 38.259 -0.282 RESID 148 (Y): H 7.366 7.366 8.186 -0.820 RESID 149 (L): N 119.957 119.957 118.801 1.156 RESID 149 (L): HA 3.728 3.728 3.387 0.341 RESID 149 (L): CA 57.541 57.541 56.397 1.145 RESID 149 (L): CB 42.563 42.563 40.396 2.167 RESID 149 (L): H 7.968 7.968 7.692 0.276 RESID 150 (E): N 120.132 120.132 117.936 2.196 RESID 150 (E): HA 2.383 2.383 3.590 -1.207 RESID 150 (E): CA 58.462 58.462 58.631 -0.169 RESID 150 (E): CB 29.581 29.581 29.596 -0.015 RESID 150 (E): H 8.305 8.305 7.276 1.029 RESID 151 (K): N 114.600 114.600 115.949 -1.349 RESID 151 (K): HA 4.071 4.071 4.156 -0.085 RESID 151 (K): CA 55.632 55.632 56.671 -1.039 RESID 151 (K): CB 32.947 32.947 33.658 -0.711 RESID 151 (K): H 7.106 7.106 7.320 -0.214 RESID 152 (Y): N 123.664 123.664 122.068 1.596 RESID 152 (Y): HA 3.775 3.775 4.176 -0.401 RESID 152 (Y): CA 59.659 59.659 58.549 1.110 RESID 152 (Y): CB 38.245 38.245 39.073 -0.828 RESID 152 (Y): H 7.187 7.187 7.673 -0.486 RESID 153 (R): N 130.321 130.321 124.907 5.414 RESID 153 (R): HA 4.765 4.765 4.616 0.149 RESID 153 (R): CA 51.513 51.513 52.085 -0.572 RESID 153 (R): CB 30.180 30.180 31.209 -1.029 RESID 153 (R): H 7.760 7.760 7.740 0.020 RESID 154 (P): HA 4.640 4.640 4.673 -0.033 RESID 154 (P): CA 62.055 62.055 62.798 -0.743 RESID 154 (P): CB 33.603 33.603 32.709 0.894 RESID 155 (K): N 122.066 122.066 122.333 -0.267 RESID 155 (K): HA 4.438 4.438 4.204 0.234 RESID 155 (K): CA 55.923 55.923 56.018 -0.095 RESID 155 (K): CB 33.443 33.443 32.193 1.250 RESID 155 (K): H 9.586 9.586 8.595 0.991 RESID 156 (Q): N 117.702 117.702 118.139 -0.437 RESID 156 (Q): HA 4.366 4.366 4.247 0.119 RESID 156 (Q): CA 56.549 56.549 57.084 -0.535 RESID 156 (Q): CB 26.728 26.728 27.443 -0.715 RESID 156 (Q): H 8.334 8.334 8.147 0.187 RESID 157 (R): N 117.466 117.466 124.350 -6.884 RESID 157 (R): HA 4.155 4.155 4.470 -0.315 RESID 157 (R): CA 58.022 58.022 57.877 0.145 RESID 157 (R): CB 30.769 30.769 31.326 -0.557 RESID 157 (R): H 8.983 8.983 8.754 0.229 RESID 158 (L): N 117.973 117.973 117.012 0.961 RESID 158 (L): HA 4.629 4.629 4.417 0.212 RESID 158 (L): CA 53.469 53.469 56.004 -2.535 RESID 158 (L): CB 41.505 41.505 42.827 -1.322 RESID 158 (L): H 8.123 8.123 8.064 0.059 RESID 161 (K): HA 4.113 4.113 4.274 -0.161 RESID 161 (K): CA 56.487 56.487 54.786 1.701 RESID 161 (K): CB 33.174 33.174 34.216 -1.042 RESID 161 (K): H 7.856 7.856 7.754 0.102 N HA C CA CB H RESID 8 (A): 0.055 -0.190 ----- 0.972 -1.214 0.178 RESID 9 (P): ----- 0.320 ----- 0.693 0.127 ----- RESID 10 (V): -0.797 -0.014 ----- -0.690 0.068 0.106 RESID 11 (E): 0.938 -0.066 ----- -0.162 0.338 -0.067 RESID 12 (V): -0.919 -0.245 ----- 1.466 1.147 0.116 RESID 13 (S): -2.141 0.470 ----- -1.869 1.598 0.299 RESID 14 (Y): -3.636 -0.008 ----- 0.451 1.702 -0.593 RESID 15 (K): 5.892 -0.588 ----- -0.135 -2.384 0.755 RESID 16 (H): 3.271 -0.260 ----- 1.471 0.386 0.626 RESID 17 (M): 5.157 -2.447 ----- -0.465 -0.627 0.683 RESID 18 (R): 1.155 -0.475 ----- 0.413 -0.159 -2.697 RESID 19 (F): -0.830 0.807 ----- -0.245 -0.291 -0.092 RESID 20 (L): 1.255 -0.174 ----- -1.276 2.083 -0.722 RESID 21 (I): 4.154 -0.147 ----- 2.218 0.322 0.115 RESID 25 (P): ----- -0.100 ----- -1.273 2.285 ----- RESID 26 (T): 14.368 ----- ----- ----- ----- -1.233 RESID 28 (A): ----- 0.191 ----- 0.280 0.009 ----- RESID 29 (T): -6.157 0.429 ----- -1.108 -0.202 -0.107 RESID 30 (L): 2.318 0.010 ----- 0.840 1.772 -0.485 RESID 31 (S): -2.370 ----- ----- ----- ----- -1.416 RESID 32 (T): -0.457 -0.133 ----- -1.025 -0.523 -0.316 RESID 33 (F): 1.187 0.034 ----- 0.329 1.245 -0.498 RESID 34 (I): 0.122 0.215 ----- 1.658 -5.671 -0.079 RESID 35 (E): -0.211 -0.033 ----- 0.089 0.403 -0.055 RESID 36 (D): 0.674 0.081 ----- 0.851 -0.210 -0.197 RESID 37 (L): 2.414 -0.421 ----- 0.780 -1.026 0.485 RESID 38 (K): -2.090 0.013 ----- -0.074 -0.484 0.440 RESID 39 (K): 4.341 0.076 ----- 0.584 0.356 -0.011 RESID 40 (Y): -3.930 0.118 ----- 0.230 1.279 -0.239 RESID 41 (G): 5.323 ----- ----- 1.802 ----- 0.472 RESID 42 (A): 0.503 0.149 ----- 0.330 -0.832 0.283 RESID 43 (T): -5.658 0.079 ----- -0.598 1.195 -0.170 RESID 44 (T): 1.705 0.223 ----- 0.919 0.284 0.033 RESID 45 (V): 4.056 0.276 ----- -0.784 2.364 0.348 RESID 46 (V): 8.047 0.001 ----- -0.706 2.171 0.351 RESID 47 (R): 10.381 0.192 ----- -1.277 0.712 1.202 RESID 49 (C): ----- -0.933 ----- -1.270 12.285 ----- RESID 50 (E): -6.842 -0.139 ----- 0.007 1.196 0.324 RESID 51 (V): 3.236 -0.749 ----- 1.712 -0.531 0.482 RESID 52 (T): 0.467 0.053 ----- -0.332 0.889 0.726 RESID 53 (Y): -3.626 -0.058 ----- -1.273 -0.381 -0.752 RESID 54 (D): -3.137 0.220 ----- -0.364 0.025 0.868 RESID 55 (K): -1.750 0.747 ----- 0.534 1.145 0.477 RESID 56 (T): 1.483 -0.365 ----- 5.388 -1.366 0.319 RESID 57 (P): ----- -0.179 ----- 0.283 0.043 ----- RESID 58 (L): -0.979 0.031 ----- 1.434 0.594 -1.300 RESID 59 (E): 0.627 0.313 ----- 0.345 0.274 -0.874 RESID 60 (K): 0.512 -0.085 ----- 0.943 0.136 0.508 RESID 61 (D): 2.010 0.278 ----- -0.433 1.084 -0.401 RESID 62 (G): -1.981 ----- ----- 0.111 ----- 0.187 RESID 63 (I): 2.894 0.254 ----- -1.275 -0.275 0.205 RESID 64 (T): -0.494 0.165 ----- -0.307 1.961 -0.565 RESID 65 (V): 0.281 1.101 ----- -1.689 1.471 0.451 RESID 66 (V): 0.573 0.016 ----- 1.020 1.920 1.036 RESID 67 (D): 2.338 0.521 ----- 2.234 1.895 0.798 RESID 68 (W): 4.256 0.513 ----- -2.671 -2.771 0.756 RESID 69 (P): ----- -0.855 ----- -0.200 0.986 ----- RESID 70 (F): -5.624 0.367 ----- -2.295 0.453 -1.517 RESID 71 (D): 1.349 -0.230 ----- 1.982 2.284 0.297 RESID 73 (G): ----- ----- ----- ----- ----- -0.101 RESID 74 (A): 0.478 -0.042 ----- 0.063 0.622 -0.079 RESID 75 (P): ----- ----- ----- ----- -0.041 ----- RESID 79 (K): -1.611 -0.379 ----- 1.424 -0.817 0.730 RESID 80 (V): -3.329 -0.343 ----- -0.202 -0.154 -1.832 RESID 81 (V): 2.714 -0.427 ----- 2.016 0.732 -0.530 RESID 82 (E): -1.577 -0.010 ----- -0.303 0.547 0.127 RESID 83 (D): 1.698 -0.089 ----- 0.924 -1.131 0.664 RESID 84 (W): 2.221 0.704 ----- -0.541 0.058 0.874 RESID 85 (L): 0.552 -0.258 ----- 0.443 0.997 0.652 RESID 86 (S): -1.049 0.080 ----- 0.485 -0.168 0.086 RESID 87 (L): 3.237 0.122 ----- 0.788 0.946 0.062 RESID 88 (V): -2.745 -0.625 ----- -1.625 -0.727 0.441 RESID 89 (K): -0.218 -0.314 ----- 0.351 0.499 -0.913 RESID 90 (A): -2.196 -0.200 ----- 0.961 -1.147 -0.260 RESID 91 (K): -2.622 -0.158 ----- -1.273 -1.808 0.057 RESID 92 (F): -5.282 0.158 ----- -0.472 -1.693 -1.012 RESID 93 (C): -1.673 0.678 ----- 2.274 0.759 0.476 RESID 94 (E): -0.897 -0.203 ----- 1.591 -0.105 -0.146 RESID 95 (A): -2.300 0.108 ----- 0.290 -1.590 0.413 RESID 96 (P): ----- 0.430 ----- 0.562 1.126 ----- RESID 97 (G): 0.205 ----- ----- -0.089 ----- 0.936 RESID 98 (S): 1.195 0.312 ----- -1.438 0.142 0.060 RESID 99 (C): -1.192 0.346 ----- -1.650 -1.656 -0.521 RESID 100 (V): 10.012 0.069 ----- 1.933 2.654 0.277 RESID 101 (A): -0.605 0.936 ----- -1.160 1.761 0.693 RESID 102 (V): 2.295 1.045 ----- -1.103 -0.788 0.432 RESID 103 (H): -3.068 0.150 ----- -2.167 2.983 0.257 RESID 104 (C): -5.325 -0.114 ----- -0.936 2.353 -0.360 RESID 105 (V): 2.072 -0.004 ----- 4.140 -0.209 0.243 RESID 106 (A): 0.575 0.736 ----- -1.285 1.698 1.715 RESID 107 (G): 3.914 ----- ----- 1.904 ----- 0.241 RESID 108 (L): -5.156 0.663 ----- 0.450 4.149 -0.830 RESID 109 (G): 4.275 ----- ----- -0.102 ----- 1.865 RESID 110 (R): 3.863 -0.277 ----- 1.398 2.880 1.779 RESID 112 (P): ----- -0.405 ----- 1.134 -0.642 ----- RESID 113 (V): -3.253 -0.110 ----- -0.170 -0.821 -0.185 RESID 114 (L): -0.165 -0.625 ----- 0.165 -1.786 -1.657 RESID 115 (V): 4.892 -0.325 ----- 1.321 0.008 -0.636 RESID 116 (A): -2.272 -0.281 ----- 0.734 -0.525 0.820 RESID 117 (L): -3.648 -0.149 ----- 0.498 2.199 0.478 RESID 118 (A): -0.227 0.464 ----- 0.974 1.118 0.821 RESID 119 (L): -3.288 -0.217 ----- 0.702 -1.787 0.379 RESID 120 (I): 3.603 0.845 ----- -0.458 1.608 0.502 RESID 121 (E): 2.909 0.525 ----- -0.063 0.206 0.920 RESID 122 (S): 1.842 0.531 ----- -2.172 0.868 -0.183 RESID 123 (G): -0.376 ----- ----- 0.561 ----- 0.117 RESID 124 (M): 3.915 -0.352 ----- 3.245 -1.365 0.514 RESID 125 (K): 2.617 -0.044 ----- 1.426 0.366 0.421 RESID 126 (Y): -3.069 0.040 ----- -0.733 -0.202 0.305 RESID 127 (E): 1.575 0.113 ----- 0.146 0.389 0.401 RESID 128 (D): -0.716 0.107 ----- -0.969 0.073 -1.436 RESID 129 (A): 2.709 0.203 ----- 0.233 -0.182 0.091 RESID 130 (I): -3.925 -0.109 ----- 1.171 0.272 -0.113 RESID 131 (Q): 0.140 0.097 ----- -0.242 -0.063 -0.644 RESID 132 (F): -0.387 0.104 ----- -0.175 0.740 0.596 RESID 133 (I): 2.190 -0.168 ----- -0.050 -0.176 0.128 RESID 134 (R): -0.551 0.139 ----- 0.670 -0.770 0.121 RESID 135 (Q): -0.641 -0.210 ----- 0.507 -0.577 -0.199 RESID 136 (K): -1.548 -0.071 ----- 0.152 0.557 -0.368 RESID 139 (G): ----- ----- ----- -0.962 ----- ----- RESID 140 (A): 0.752 0.260 ----- -0.971 0.246 -0.622 RESID 141 (I): -2.894 -0.637 ----- 3.473 -4.506 0.712 RESID 142 (N): 9.535 0.276 ----- -3.179 -0.625 0.057 RESID 144 (K): ----- 0.155 ----- ----- ----- ----- RESID 145 (Q): 2.337 -0.312 ----- 0.483 -0.086 0.819 RESID 146 (L): 2.009 -0.240 ----- 0.507 -0.346 1.132 RESID 147 (T): 3.201 0.064 ----- 0.457 -0.067 0.368 RESID 148 (Y): -3.544 -0.049 ----- -0.120 -0.282 -0.820 RESID 149 (L): 1.156 0.341 ----- 1.145 2.167 0.276 RESID 150 (E): 2.196 -1.207 ----- -0.169 -0.015 1.029 RESID 151 (K): -1.349 -0.085 ----- -1.039 -0.711 -0.214 RESID 152 (Y): 1.596 -0.401 ----- 1.110 -0.828 -0.486 RESID 153 (R): 5.414 0.149 ----- -0.572 -1.029 0.020 RESID 154 (P): ----- -0.033 ----- -0.743 0.894 ----- RESID 155 (K): -0.267 0.234 ----- -0.095 1.250 0.991 RESID 156 (Q): -0.437 0.119 ----- -0.535 -0.715 0.187 RESID 157 (R): -6.884 -0.315 ----- 0.145 -0.557 0.229 RESID 158 (L): 0.961 0.212 ----- -2.535 -1.322 0.059 RESID 161 (K): ----- -0.161 ----- 1.701 -1.042 0.102 DATA CS_STAT_INFO N RMS: 3.498 ppm Count: 125 Average Difference: -0.466 +/- 3.481 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 145 Average Difference: -0.057 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 135 Average Difference: -0.168 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.747 ppm Count: 129 Average Difference: -0.276 +/- 1.731 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 127 Average Difference: -0.087 +/- 0.707 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.469 -0.122 RESID 7 (P): CA 62.538 62.538 62.713 -0.175 RESID 7 (P): CB 31.792 31.792 32.734 -0.942 RESID 8 (A): N 126.708 126.708 126.958 -0.250 RESID 8 (A): HA 4.611 4.611 4.735 -0.124 RESID 8 (A): CA 50.308 50.308 49.065 1.243 RESID 8 (A): CB 18.205 18.205 18.939 -0.734 RESID 8 (A): H 8.399 8.399 8.183 0.216 RESID 9 (P): HA 4.651 4.651 4.336 0.315 RESID 9 (P): CA 62.583 62.583 62.047 0.536 RESID 9 (P): CB 32.511 32.511 32.392 0.119 RESID 10 (V): N 118.581 118.581 119.881 -1.300 RESID 10 (V): HA 4.301 4.301 4.299 0.002 RESID 10 (V): CA 60.833 60.833 61.319 -0.486 RESID 10 (V): CB 34.677 34.677 34.505 0.172 RESID 10 (V): H 8.025 8.025 8.014 0.011 RESID 11 (E): N 129.673 129.673 129.163 0.510 RESID 11 (E): HA 5.085 5.085 5.082 0.003 RESID 11 (E): CA 54.747 54.747 54.942 -0.195 RESID 11 (E): CB 32.129 32.129 31.503 0.626 RESID 11 (E): H 8.723 8.723 8.776 -0.053 RESID 12 (V): N 127.093 127.093 126.828 0.265 RESID 12 (V): HA 4.283 4.283 4.510 -0.227 RESID 12 (V): CA 61.596 61.596 60.537 1.059 RESID 12 (V): CB 34.546 34.546 33.833 0.713 RESID 12 (V): H 9.247 9.247 9.156 0.091 RESID 13 (S): N 123.385 123.385 125.658 -2.273 RESID 13 (S): HA 5.302 5.302 4.873 0.429 RESID 13 (S): CA 56.409 56.409 58.310 -1.901 RESID 13 (S): CB 64.981 64.981 63.474 1.507 RESID 13 (S): H 9.001 9.001 8.554 0.447 RESID 14 (Y): N 124.413 124.413 128.581 -4.168 RESID 14 (Y): HA 4.537 4.537 4.542 -0.005 RESID 14 (Y): CA 58.233 58.233 58.061 0.172 RESID 14 (Y): CB 41.579 41.579 39.659 1.920 RESID 14 (Y): H 8.347 8.347 8.690 -0.343 RESID 15 (K): N 125.130 125.130 120.209 4.921 RESID 15 (K): HA 3.399 3.399 3.988 -0.589 RESID 15 (K): CA 58.374 58.374 58.538 -0.164 RESID 15 (K): CB 29.894 29.894 32.278 -2.384 RESID 15 (K): H 8.820 8.820 8.247 0.573 RESID 16 (H): N 121.278 121.278 117.951 3.327 RESID 16 (H): HA 4.450 4.450 4.721 -0.271 RESID 16 (H): CA 56.738 56.738 55.276 1.462 RESID 16 (H): CB 30.229 30.229 29.847 0.382 RESID 16 (H): H 8.784 8.784 8.168 0.616 RESID 17 (M): N 120.113 120.113 114.862 5.251 RESID 17 (M): HA 2.326 2.326 4.772 -2.446 RESID 17 (M): CA 54.714 54.714 55.203 -0.489 RESID 17 (M): CB 34.848 34.848 35.202 -0.354 RESID 17 (M): H 8.106 8.106 7.438 0.668 RESID 18 (R): N 121.252 121.252 119.689 1.563 RESID 18 (R): HA 4.839 4.839 5.296 -0.457 RESID 18 (R): CA 56.794 56.794 56.484 0.310 RESID 18 (R): CB 33.816 33.816 34.103 -0.287 RESID 18 (R): H 5.904 5.904 8.559 -2.655 RESID 19 (F): N 121.195 121.195 121.739 -0.544 RESID 19 (F): HA 6.000 6.000 5.181 0.819 RESID 19 (F): CA 55.618 55.618 55.899 -0.281 RESID 19 (F): CB 43.616 43.616 44.030 -0.414 RESID 19 (F): H 9.178 9.178 9.377 -0.199 RESID 20 (L): N 123.804 123.804 122.460 1.344 RESID 20 (L): HA 5.110 5.110 5.277 -0.167 RESID 20 (L): CA 52.568 52.568 53.842 -1.274 RESID 20 (L): CB 46.883 46.883 44.911 1.972 RESID 20 (L): H 8.601 8.601 9.266 -0.665 RESID 21 (I): N 126.661 126.661 122.945 3.716 RESID 21 (I): HA 5.131 5.131 5.304 -0.173 RESID 21 (I): CA 60.828 60.828 58.795 2.033 RESID 21 (I): CB 38.209 38.209 37.295 0.914 RESID 21 (I): H 9.323 9.323 9.070 0.253 RESID 25 (P): HA 4.329 4.329 4.379 -0.050 RESID 25 (P): CA 61.818 61.818 64.124 -2.306 RESID 25 (P): CB 32.524 32.524 31.946 0.578 RESID 26 (T): N 131.812 131.812 114.724 17.088 RESID 26 (T): H 6.781 6.781 7.784 -1.003 RESID 28 (A): HA 4.344 4.344 4.137 0.207 RESID 28 (A): CA 54.021 54.021 53.574 0.447 RESID 28 (A): CB 19.183 19.183 19.148 0.035 RESID 29 (T): N 104.375 104.375 110.328 -5.953 RESID 29 (T): HA 4.847 4.847 4.420 0.427 RESID 29 (T): CA 60.370 60.370 62.429 -2.059 RESID 29 (T): CB 69.135 69.135 69.015 0.120 RESID 29 (T): H 7.642 7.642 7.483 0.159 RESID 30 (L): N 124.383 124.383 121.321 3.062 RESID 30 (L): HA 4.013 4.013 3.983 0.030 RESID 30 (L): CA 57.711 57.711 57.060 0.650 RESID 30 (L): CB 42.354 42.354 40.698 1.656 RESID 30 (L): H 7.356 7.356 7.887 -0.531 RESID 31 (S): N 111.792 111.792 115.269 -3.477 RESID 31 (S): H 6.915 6.915 8.431 -1.516 RESID 32 (T): N 116.374 116.374 115.834 0.540 RESID 32 (T): HA 4.109 4.109 4.124 -0.015 RESID 32 (T): CA 65.142 65.142 66.084 -0.942 RESID 32 (T): CB 68.628 68.628 68.562 0.066 RESID 32 (T): H 7.589 7.589 8.425 -0.836 RESID 33 (F): N 124.790 124.790 122.759 2.031 RESID 33 (F): HA 4.475 4.475 4.227 0.248 RESID 33 (F): CA 61.050 61.050 60.246 0.804 RESID 33 (F): CB 39.839 39.839 38.594 1.245 RESID 33 (F): H 7.644 7.644 7.693 -0.049 RESID 34 (I): N 117.776 117.776 118.580 -0.804 RESID 34 (I): HA 3.347 3.347 3.007 0.340 RESID 34 (I): CA 67.022 67.022 65.240 1.782 RESID 34 (I): CB 31.646 31.646 37.466 -5.820 RESID 34 (I): H 8.535 8.535 8.693 -0.158 RESID 35 (E): N 119.202 119.202 118.776 0.426 RESID 35 (E): HA 3.927 3.927 3.908 0.019 RESID 35 (E): CA 59.746 59.746 59.599 0.146 RESID 35 (E): CB 29.375 29.375 28.986 0.389 RESID 35 (E): H 7.512 7.512 7.481 0.031 RESID 36 (D): N 121.117 121.117 120.486 0.631 RESID 36 (D): HA 4.554 4.554 4.501 0.053 RESID 36 (D): CA 57.938 57.938 57.293 0.645 RESID 36 (D): CB 40.119 40.119 40.781 -0.662 RESID 36 (D): H 8.049 8.049 7.861 0.188 RESID 37 (L): N 119.257 119.257 116.276 2.981 RESID 37 (L): HA 3.753 3.753 4.245 -0.492 RESID 37 (L): CA 58.503 58.503 57.646 0.857 RESID 37 (L): CB 39.960 39.960 41.148 -1.188 RESID 37 (L): H 8.016 8.016 7.478 0.538 RESID 38 (K): N 117.743 117.743 119.495 -1.752 RESID 38 (K): HA 4.098 4.098 4.132 -0.034 RESID 38 (K): CA 59.304 59.304 59.218 0.086 RESID 38 (K): CB 32.268 32.268 32.833 -0.564 RESID 38 (K): H 8.336 8.336 7.892 0.444 RESID 39 (K): N 122.164 122.164 117.954 4.210 RESID 39 (K): HA 4.156 4.156 4.117 0.039 RESID 39 (K): CA 59.433 59.433 58.772 0.661 RESID 39 (K): CB 32.411 32.411 32.151 0.260 RESID 39 (K): H 8.113 8.113 8.174 -0.061 RESID 40 (Y): N 114.347 114.347 119.633 -5.286 RESID 40 (Y): HA 4.395 4.395 4.353 0.042 RESID 40 (Y): CA 59.650 59.650 59.704 -0.054 RESID 40 (Y): CB 39.696 39.696 38.368 1.327 RESID 40 (Y): H 7.626 7.626 8.036 -0.410 RESID 41 (G): N 109.921 109.921 104.459 5.462 RESID 41 (G): CA 46.766 46.766 44.944 1.822 RESID 41 (G): H 7.878 7.878 7.364 0.514 RESID 42 (A): N 123.757 123.757 123.291 0.466 RESID 42 (A): HA 5.158 5.158 5.000 0.158 RESID 42 (A): CA 51.138 51.138 50.875 0.263 RESID 42 (A): CB 19.909 19.909 20.556 -0.647 RESID 42 (A): H 8.544 8.544 8.184 0.360 RESID 43 (T): N 109.574 109.574 114.739 -5.165 RESID 43 (T): HA 4.479 4.479 4.395 0.084 RESID 43 (T): CA 61.144 61.144 61.649 -0.505 RESID 43 (T): CB 69.180 69.180 68.298 0.882 RESID 43 (T): H 7.969 7.969 8.232 -0.263 RESID 44 (T): N 118.101 118.101 116.742 1.359 RESID 44 (T): HA 5.226 5.226 5.038 0.188 RESID 44 (T): CA 62.061 62.061 61.544 0.517 RESID 44 (T): CB 72.595 72.595 72.115 0.480 RESID 44 (T): H 7.458 7.458 7.486 -0.028 RESID 45 (V): N 127.571 127.571 124.408 3.163 RESID 45 (V): HA 4.702 4.702 4.451 0.251 RESID 45 (V): CA 60.504 60.504 60.609 -0.105 RESID 45 (V): CB 35.182 35.182 32.655 2.527 RESID 45 (V): H 9.398 9.398 9.021 0.377 RESID 46 (V): N 129.011 129.011 121.810 7.201 RESID 46 (V): HA 4.330 4.330 4.287 0.043 RESID 46 (V): CA 61.517 61.517 61.592 -0.075 RESID 46 (V): CB 32.232 32.232 29.948 2.284 RESID 46 (V): H 9.342 9.342 9.000 0.342 RESID 47 (R): N 129.852 129.852 118.454 11.398 RESID 47 (R): HA 4.295 4.295 4.044 0.251 RESID 47 (R): CA 56.019 56.019 56.937 -0.918 RESID 47 (R): CB 30.817 30.817 30.116 0.702 RESID 47 (R): H 9.037 9.037 7.862 1.175 RESID 49 (C): HA 3.934 3.934 4.773 -0.839 RESID 49 (C): CA 55.688 55.688 56.940 -1.252 RESID 49 (C): CB 41.121 41.121 29.132 11.989 RESID 50 (E): N 114.931 114.931 122.119 -7.188 RESID 50 (E): HA 4.086 4.086 4.303 -0.217 RESID 50 (E): CA 56.300 56.300 56.233 0.068 RESID 50 (E): CB 29.445 29.445 27.878 1.567 RESID 50 (E): H 8.669 8.669 8.517 0.152 RESID 51 (V): N 122.453 122.453 118.826 3.627 RESID 51 (V): HA 3.421 3.421 4.099 -0.678 RESID 51 (V): CA 64.120 64.120 61.998 2.122 RESID 51 (V): CB 32.030 32.030 32.354 -0.324 RESID 51 (V): H 8.356 8.356 7.874 0.482 RESID 52 (T): N 118.382 118.382 114.412 3.970 RESID 52 (T): HA 4.525 4.525 4.475 0.050 RESID 52 (T): CA 61.197 61.197 61.608 -0.411 RESID 52 (T): CB 69.429 69.429 68.745 0.684 RESID 52 (T): H 8.936 8.936 8.023 0.913 RESID 53 (Y): N 116.747 116.747 119.925 -3.178 RESID 53 (Y): HA 4.762 4.762 4.776 -0.014 RESID 53 (Y): CA 55.653 55.653 57.402 -1.749 RESID 53 (Y): CB 39.833 39.833 40.401 -0.568 RESID 53 (Y): H 7.040 7.040 7.761 -0.721 RESID 54 (D): N 123.720 123.720 124.270 -0.550 RESID 54 (D): HA 4.508 4.508 4.337 0.171 RESID 54 (D): CA 53.571 53.571 53.553 0.018 RESID 54 (D): CB 41.364 41.364 41.963 -0.599 RESID 54 (D): H 9.280 9.280 8.188 1.092 RESID 55 (K): N 121.455 121.455 122.964 -1.509 RESID 55 (K): HA 4.519 4.519 3.835 0.684 RESID 55 (K): CA 56.944 56.944 56.840 0.104 RESID 55 (K): CB 32.940 32.940 31.844 1.096 RESID 55 (K): H 8.497 8.497 8.146 0.351 RESID 56 (T): N 120.743 120.743 118.799 1.944 RESID 56 (T): HA 4.120 4.120 4.585 -0.465 RESID 56 (T): CA 68.652 68.652 63.192 5.460 RESID 56 (T): CB 66.508 66.508 68.133 -1.625 RESID 56 (T): H 8.701 8.701 8.469 0.232 RESID 57 (P): HA 4.291 4.291 4.449 -0.158 RESID 57 (P): CA 65.833 65.833 65.407 0.425 RESID 57 (P): CB 31.390 31.390 31.426 -0.036 RESID 58 (L): N 116.313 116.313 118.436 -2.123 RESID 58 (L): HA 4.054 4.054 3.984 0.070 RESID 58 (L): CA 59.142 59.142 57.674 1.468 RESID 58 (L): CB 40.354 40.354 39.851 0.503 RESID 58 (L): H 7.170 7.170 8.429 -1.259 RESID 59 (E): N 120.470 120.470 119.545 0.925 RESID 59 (E): HA 4.391 4.391 4.055 0.336 RESID 59 (E): CA 59.104 59.104 59.241 -0.137 RESID 59 (E): CB 29.326 29.326 29.432 -0.106 RESID 59 (E): H 7.794 7.794 8.634 -0.840 RESID 60 (K): N 119.911 119.911 118.666 1.245 RESID 60 (K): HA 4.108 4.108 4.252 -0.144 RESID 60 (K): CA 58.555 58.555 57.317 1.238 RESID 60 (K): CB 32.063 32.063 32.108 -0.045 RESID 60 (K): H 8.246 8.246 7.881 0.365 RESID 61 (D): N 119.142 119.142 117.699 1.443 RESID 61 (D): HA 4.970 4.970 4.696 0.274 RESID 61 (D): CA 53.779 53.779 54.253 -0.474 RESID 61 (D): CB 41.887 41.887 40.718 1.169 RESID 61 (D): H 7.235 7.235 7.577 -0.342 RESID 62 (G): N 105.820 105.820 107.656 -1.836 RESID 62 (G): CA 46.042 46.042 45.924 0.118 RESID 62 (G): H 7.742 7.742 7.541 0.201 RESID 63 (I): N 123.074 123.074 119.656 3.418 RESID 63 (I): HA 4.338 4.338 4.128 0.210 RESID 63 (I): CA 59.530 59.530 60.278 -0.748 RESID 63 (I): CB 38.518 38.518 39.460 -0.942 RESID 63 (I): H 7.870 7.870 7.709 0.161 RESID 64 (T): N 123.510 123.510 122.424 1.086 RESID 64 (T): HA 4.316 4.316 4.327 -0.011 RESID 64 (T): CA 63.015 63.015 62.384 0.631 RESID 64 (T): CB 70.376 70.376 69.107 1.269 RESID 64 (T): H 8.200 8.200 8.713 -0.513 RESID 65 (V): N 128.299 128.299 127.711 0.588 RESID 65 (V): HA 5.048 5.048 4.120 0.928 RESID 65 (V): CA 61.047 61.047 62.194 -1.147 RESID 65 (V): CB 33.117 33.117 32.293 0.824 RESID 65 (V): H 8.919 8.919 8.644 0.275 RESID 66 (V): N 129.962 129.962 129.050 0.912 RESID 66 (V): HA 3.927 3.927 3.859 0.068 RESID 66 (V): CA 60.683 60.683 61.230 -0.547 RESID 66 (V): CB 33.620 33.620 31.294 2.326 RESID 66 (V): H 9.145 9.145 7.986 1.159 RESID 67 (D): N 126.437 126.437 123.936 2.501 RESID 67 (D): HA 5.319 5.319 4.672 0.647 RESID 67 (D): CA 54.170 54.170 51.927 2.243 RESID 67 (D): CB 43.071 43.071 41.386 1.685 RESID 67 (D): H 8.099 8.099 7.151 0.948 RESID 68 (W): N 125.863 125.863 121.241 4.622 RESID 68 (W): HA 5.540 5.540 4.834 0.706 RESID 68 (W): CA 51.631 51.631 53.939 -2.308 RESID 68 (W): CB 30.303 30.303 31.825 -1.522 RESID 68 (W): H 8.305 8.305 7.523 0.782 RESID 69 (P): HA 3.985 3.985 4.664 -0.679 RESID 69 (P): CA 62.943 62.943 63.180 -0.237 RESID 69 (P): CB 31.544 31.544 30.659 0.885 RESID 70 (F): N 113.153 113.153 119.767 -6.614 RESID 70 (F): HA 4.760 4.760 4.348 0.412 RESID 70 (F): CA 56.067 56.067 58.061 -1.994 RESID 70 (F): CB 39.334 39.334 38.379 0.955 RESID 70 (F): H 7.237 7.237 8.700 -1.463 RESID 71 (D): N 120.632 120.632 121.350 -0.718 RESID 71 (D): HA 4.282 4.282 4.586 -0.304 RESID 71 (D): CA 55.907 55.907 54.545 1.361 RESID 71 (D): CB 41.099 41.099 39.423 1.676 RESID 71 (D): H 8.514 8.514 8.162 0.352 RESID 73 (G): H 8.510 8.510 8.168 0.342 RESID 74 (A): N 123.138 123.138 124.858 -1.720 RESID 74 (A): HA 4.840 4.840 4.193 0.647 RESID 74 (A): CA 50.106 50.106 52.016 -1.910 RESID 74 (A): CB 20.264 20.264 18.240 2.024 RESID 74 (A): H 7.833 7.833 7.890 -0.057 RESID 75 (P): CB 31.456 31.456 30.966 0.490 RESID 79 (K): N 119.944 119.944 119.019 0.925 RESID 79 (K): HA 3.940 3.940 4.254 -0.314 RESID 79 (K): CA 58.824 58.824 57.572 1.252 RESID 79 (K): CB 32.310 32.310 33.047 -0.737 RESID 79 (K): H 8.425 8.425 7.258 1.167 RESID 80 (V): N 116.231 116.231 119.977 -3.746 RESID 80 (V): HA 3.395 3.395 3.874 -0.479 RESID 80 (V): CA 64.913 64.913 65.695 -0.782 RESID 80 (V): CB 31.293 31.293 31.180 0.113 RESID 80 (V): H 6.338 6.338 7.950 -1.612 RESID 81 (V): N 118.082 118.082 116.447 1.635 RESID 81 (V): HA 3.185 3.185 3.623 -0.438 RESID 81 (V): CA 68.624 68.624 65.885 2.739 RESID 81 (V): CB 31.645 31.645 30.656 0.989 RESID 81 (V): H 7.362 7.362 7.513 -0.151 RESID 82 (E): N 117.196 117.196 119.637 -2.441 RESID 82 (E): HA 3.936 3.936 3.953 -0.017 RESID 82 (E): CA 59.494 59.494 59.965 -0.471 RESID 82 (E): CB 29.451 29.451 29.118 0.333 RESID 82 (E): H 7.878 7.878 7.717 0.161 RESID 83 (D): N 121.828 121.828 120.251 1.577 RESID 83 (D): HA 4.239 4.239 4.159 0.080 RESID 83 (D): CA 57.279 57.279 56.427 0.852 RESID 83 (D): CB 38.149 38.149 39.061 -0.912 RESID 83 (D): H 8.156 8.156 7.414 0.742 RESID 84 (W): N 124.374 124.374 122.237 2.137 RESID 84 (W): HA 4.924 4.924 4.146 0.778 RESID 84 (W): CA 60.022 60.022 60.881 -0.859 RESID 84 (W): CB 29.810 29.810 29.725 0.085 RESID 84 (W): H 8.939 8.939 8.236 0.703 RESID 85 (L): N 117.918 117.918 116.908 1.010 RESID 85 (L): HA 3.760 3.760 3.945 -0.185 RESID 85 (L): CA 57.998 57.998 58.401 -0.404 RESID 85 (L): CB 41.329 41.329 41.439 -0.110 RESID 85 (L): H 8.723 8.723 8.072 0.651 RESID 86 (S): N 114.182 114.182 115.275 -1.093 RESID 86 (S): HA 4.187 4.187 4.192 -0.005 RESID 86 (S): CA 61.997 61.997 62.072 -0.075 RESID 86 (S): CB 62.984 62.984 62.921 0.063 RESID 86 (S): H 8.067 8.067 8.133 -0.066 RESID 87 (L): N 125.441 125.441 123.033 2.408 RESID 87 (L): HA 4.210 4.210 4.074 0.136 RESID 87 (L): CA 58.937 58.937 58.221 0.716 RESID 87 (L): CB 42.579 42.579 41.569 1.010 RESID 87 (L): H 8.300 8.300 8.213 0.087 RESID 88 (V): N 116.784 116.784 119.313 -2.529 RESID 88 (V): HA 3.066 3.066 3.672 -0.606 RESID 88 (V): CA 66.385 66.385 67.171 -0.786 RESID 88 (V): CB 30.764 30.764 31.343 -0.579 RESID 88 (V): H 8.468 8.468 7.978 0.490 RESID 89 (K): N 118.569 118.569 119.674 -1.105 RESID 89 (K): HA 4.025 4.025 4.387 -0.362 RESID 89 (K): CA 59.476 59.476 59.105 0.371 RESID 89 (K): CB 32.856 32.856 32.431 0.425 RESID 89 (K): H 7.652 7.652 8.463 -0.811 RESID 90 (A): N 119.043 119.043 121.647 -2.604 RESID 90 (A): HA 4.151 4.151 4.263 -0.112 RESID 90 (A): CA 55.045 55.045 53.911 1.134 RESID 90 (A): CB 18.454 18.454 19.679 -1.225 RESID 90 (A): H 7.616 7.616 7.901 -0.285 RESID 91 (K): N 117.654 117.654 120.448 -2.794 RESID 91 (K): HA 3.937 3.937 3.898 0.039 RESID 91 (K): CA 57.754 57.754 59.167 -1.413 RESID 91 (K): CB 30.163 30.163 31.947 -1.784 RESID 91 (K): H 8.658 8.658 8.641 0.017 RESID 92 (F): N 113.471 113.471 118.680 -5.209 RESID 92 (F): HA 4.619 4.619 4.376 0.243 RESID 92 (F): CA 58.595 58.595 59.065 -0.470 RESID 92 (F): CB 37.684 37.684 38.959 -1.275 RESID 92 (F): H 7.472 7.472 8.366 -0.894 RESID 93 (C): N 117.138 117.138 118.668 -1.530 RESID 93 (C): HA 4.363 4.363 3.752 0.611 RESID 93 (C): CA 61.964 61.964 59.832 2.132 RESID 93 (C): CB 27.478 27.478 27.857 -0.379 RESID 93 (C): H 7.562 7.562 7.346 0.216 RESID 94 (E): N 118.594 118.594 119.897 -1.303 RESID 94 (E): HA 4.127 4.127 4.313 -0.186 RESID 94 (E): CA 58.041 58.041 56.508 1.533 RESID 94 (E): CB 30.073 30.073 30.170 -0.097 RESID 94 (E): H 8.236 8.236 8.367 -0.131 RESID 95 (A): N 121.081 121.081 122.843 -1.762 RESID 95 (A): HA 4.877 4.877 4.736 0.141 RESID 95 (A): CA 49.369 49.369 49.234 0.135 RESID 95 (A): CB 18.124 18.124 20.667 -2.543 RESID 95 (A): H 7.898 7.898 7.845 0.053 RESID 96 (P): HA 4.823 4.823 4.396 0.427 RESID 96 (P): CA 63.967 63.967 63.291 0.676 RESID 96 (P): CB 31.556 31.556 30.425 1.131 RESID 97 (G): N 113.478 113.478 114.323 -0.845 RESID 97 (G): CA 45.699 45.699 45.915 -0.216 RESID 97 (G): H 9.198 9.198 8.421 0.777 RESID 98 (S): N 115.643 115.643 114.517 1.126 RESID 98 (S): HA 4.560 4.560 4.259 0.301 RESID 98 (S): CA 58.923 58.923 59.949 -1.026 RESID 98 (S): CB 64.427 64.427 64.061 0.366 RESID 98 (S): H 8.066 8.066 7.902 0.164 RESID 99 (C): N 115.484 115.484 116.714 -1.230 RESID 99 (C): HA 5.397 5.397 4.941 0.456 RESID 99 (C): CA 55.787 55.787 57.434 -1.647 RESID 99 (C): CB 29.985 29.985 31.605 -1.620 RESID 99 (C): H 7.532 7.532 8.113 -0.581 RESID 100 (V): N 128.065 128.065 116.828 11.237 RESID 100 (V): HA 4.308 4.308 4.294 0.014 RESID 100 (V): CA 61.631 61.631 60.009 1.622 RESID 100 (V): CB 34.384 34.384 32.364 2.020 RESID 100 (V): H 8.392 8.392 8.139 0.253 RESID 101 (A): N 130.346 130.346 130.127 0.219 RESID 101 (A): HA 5.760 5.760 4.935 0.825 RESID 101 (A): CA 50.101 50.101 51.342 -1.241 RESID 101 (A): CB 21.118 21.118 19.367 1.751 RESID 101 (A): H 8.882 8.882 8.243 0.639 RESID 102 (V): N 120.866 120.866 118.766 2.100 RESID 102 (V): HA 5.623 5.623 4.655 0.968 RESID 102 (V): CA 58.795 58.795 60.383 -1.588 RESID 102 (V): CB 35.140 35.140 36.356 -1.216 RESID 102 (V): H 9.359 9.359 8.824 0.535 RESID 103 (H): N 120.019 120.019 123.176 -3.157 RESID 103 (H): HA 4.783 4.783 4.834 -0.051 RESID 103 (H): CA 55.292 55.292 56.511 -1.219 RESID 103 (H): CB 33.032 33.032 30.977 2.055 RESID 103 (H): H 8.749 8.749 8.586 0.163 RESID 104 (C): N 118.175 118.175 125.435 -7.260 RESID 104 (C): HA 4.697 4.697 4.749 -0.052 RESID 104 (C): CA 56.265 56.265 57.180 -0.915 RESID 104 (C): CB 33.179 33.179 30.856 2.323 RESID 104 (C): H 8.428 8.428 8.090 0.338 RESID 105 (V): N 125.962 125.962 124.336 1.626 RESID 105 (V): HA 4.219 4.219 3.986 0.233 RESID 105 (V): CA 66.483 66.483 64.058 2.425 RESID 105 (V): CB 32.383 32.383 31.256 1.127 RESID 105 (V): H 8.422 8.422 8.401 0.021 RESID 106 (A): N 123.180 123.180 121.593 1.587 RESID 106 (A): HA 4.695 4.695 4.335 0.360 RESID 106 (A): CA 52.862 52.862 52.400 0.462 RESID 106 (A): CB 20.123 20.123 19.275 0.848 RESID 106 (A): H 9.997 9.997 8.345 1.652 RESID 107 (G): N 109.076 109.076 106.428 2.648 RESID 107 (G): CA 46.619 46.619 44.631 1.988 RESID 107 (G): H 8.019 8.019 7.814 0.205 RESID 108 (L): N 117.413 117.413 123.378 -5.965 RESID 108 (L): HA 4.464 4.464 3.775 0.689 RESID 108 (L): CA 55.782 55.782 55.359 0.423 RESID 108 (L): CB 45.820 45.820 41.634 4.186 RESID 108 (L): H 7.598 7.598 8.377 -0.779 RESID 109 (G): N 111.143 111.143 106.940 4.203 RESID 109 (G): CA 47.641 47.641 47.769 -0.128 RESID 109 (G): H 10.576 10.576 8.751 1.825 RESID 110 (R): N 127.464 127.464 123.391 4.073 RESID 110 (R): HA 3.555 3.555 3.799 -0.244 RESID 110 (R): CA 60.426 60.426 59.035 1.391 RESID 110 (R): CB 32.183 32.183 29.302 2.881 RESID 110 (R): H 10.234 10.234 8.402 1.832 RESID 112 (P): HA 3.884 3.884 4.276 -0.392 RESID 112 (P): CA 66.532 66.532 65.495 1.037 RESID 112 (P): CB 30.909 30.909 31.557 -0.648 RESID 113 (V): N 116.720 116.720 119.994 -3.274 RESID 113 (V): HA 3.560 3.560 3.647 -0.087 RESID 113 (V): CA 66.730 66.730 66.908 -0.178 RESID 113 (V): CB 30.523 30.523 31.362 -0.839 RESID 113 (V): H 8.340 8.340 8.545 -0.205 RESID 114 (L): N 119.045 119.045 119.397 -0.352 RESID 114 (L): HA 3.658 3.658 4.322 -0.664 RESID 114 (L): CA 58.030 58.030 57.922 0.108 RESID 114 (L): CB 38.799 38.799 40.476 -1.677 RESID 114 (L): H 6.990 6.990 8.658 -1.668 RESID 115 (V): N 120.270 120.270 116.409 3.861 RESID 115 (V): HA 3.043 3.043 3.531 -0.488 RESID 115 (V): CA 67.509 67.509 65.339 2.170 RESID 115 (V): CB 30.787 30.787 30.091 0.696 RESID 115 (V): H 7.188 7.188 7.828 -0.640 RESID 116 (A): N 121.280 121.280 123.052 -1.772 RESID 116 (A): HA 3.761 3.761 4.085 -0.324 RESID 116 (A): CA 55.857 55.857 55.138 0.719 RESID 116 (A): CB 17.868 17.868 18.483 -0.615 RESID 116 (A): H 8.649 8.649 8.014 0.635 RESID 117 (L): N 116.557 116.557 120.655 -4.098 RESID 117 (L): HA 3.768 3.768 3.941 -0.173 RESID 117 (L): CA 58.360 58.360 58.053 0.307 RESID 117 (L): CB 43.067 43.067 40.758 2.309 RESID 117 (L): H 8.048 8.048 7.646 0.402 RESID 118 (A): N 119.916 119.916 120.087 -0.171 RESID 118 (A): HA 4.069 4.069 3.640 0.429 RESID 118 (A): CA 55.364 55.364 54.357 1.007 RESID 118 (A): CB 18.627 18.627 17.490 1.137 RESID 118 (A): H 7.691 7.691 6.812 0.879 RESID 119 (L): N 116.962 116.962 119.596 -2.634 RESID 119 (L): HA 3.875 3.875 4.088 -0.213 RESID 119 (L): CA 58.425 58.425 57.608 0.816 RESID 119 (L): CB 39.785 39.785 41.845 -2.060 RESID 119 (L): H 7.988 7.988 7.631 0.357 RESID 120 (I): N 123.209 123.209 120.079 3.130 RESID 120 (I): HA 4.749 4.749 4.056 0.693 RESID 120 (I): CA 64.104 64.104 63.600 0.504 RESID 120 (I): CB 39.242 39.242 37.681 1.561 RESID 120 (I): H 8.643 8.643 8.228 0.415 RESID 121 (E): N 121.219 121.219 118.555 2.664 RESID 121 (E): HA 4.508 4.508 4.027 0.481 RESID 121 (E): CA 59.139 59.139 58.822 0.317 RESID 121 (E): CB 29.233 29.233 28.800 0.433 RESID 121 (E): H 8.680 8.680 7.860 0.820 RESID 122 (S): N 114.306 114.306 112.371 1.935 RESID 122 (S): HA 4.783 4.783 4.306 0.477 RESID 122 (S): CA 58.581 58.581 60.301 -1.720 RESID 122 (S): CB 64.656 64.656 64.022 0.634 RESID 122 (S): H 7.834 7.834 7.780 0.054 RESID 123 (G): N 108.666 108.666 109.155 -0.489 RESID 123 (G): CA 45.080 45.080 44.635 0.445 RESID 123 (G): H 7.902 7.902 7.774 0.128 RESID 124 (M): N 123.358 123.358 120.271 3.087 RESID 124 (M): HA 4.258 4.258 4.690 -0.432 RESID 124 (M): CA 56.698 56.698 53.487 3.211 RESID 124 (M): CB 34.104 34.104 35.670 -1.566 RESID 124 (M): H 7.970 7.970 7.424 0.546 RESID 125 (K): N 125.848 125.848 123.858 1.990 RESID 125 (K): HA 4.294 4.294 4.404 -0.110 RESID 125 (K): CA 56.909 56.909 56.245 0.664 RESID 125 (K): CB 32.737 32.737 32.307 0.430 RESID 125 (K): H 8.903 8.903 8.424 0.479 RESID 126 (Y): N 124.016 124.016 128.044 -4.028 RESID 126 (Y): HA 4.060 4.060 3.980 0.080 RESID 126 (Y): CA 61.734 61.734 62.498 -0.763 RESID 126 (Y): CB 37.942 37.942 37.816 0.126 RESID 126 (Y): H 9.242 9.242 9.174 0.068 RESID 127 (E): N 119.702 119.702 118.104 1.598 RESID 127 (E): HA 3.393 3.393 3.270 0.123 RESID 127 (E): CA 60.215 60.215 59.558 0.657 RESID 127 (E): CB 28.985 28.985 28.597 0.388 RESID 127 (E): H 9.102 9.102 8.651 0.451 RESID 128 (D): N 118.661 118.661 119.099 -0.438 RESID 128 (D): HA 4.411 4.411 4.270 0.141 RESID 128 (D): CA 56.574 56.574 57.366 -0.792 RESID 128 (D): CB 40.106 40.106 40.675 -0.569 RESID 128 (D): H 6.782 6.782 8.143 -1.361 RESID 129 (A): N 125.068 125.068 122.545 2.523 RESID 129 (A): HA 4.227 4.227 4.006 0.221 RESID 129 (A): CA 55.412 55.412 55.282 0.130 RESID 129 (A): CB 18.312 18.312 18.406 -0.094 RESID 129 (A): H 8.365 8.365 8.403 -0.038 RESID 130 (I): N 115.533 115.533 119.268 -3.735 RESID 130 (I): HA 3.491 3.491 3.612 -0.121 RESID 130 (I): CA 64.116 64.116 62.646 1.470 RESID 130 (I): CB 36.786 36.786 36.482 0.304 RESID 130 (I): H 8.044 8.044 8.126 -0.082 RESID 131 (Q): N 118.503 118.503 118.374 0.129 RESID 131 (Q): HA 4.016 4.016 3.942 0.074 RESID 131 (Q): CA 58.791 58.791 59.108 -0.317 RESID 131 (Q): CB 28.439 28.439 28.456 -0.017 RESID 131 (Q): H 7.426 7.426 7.985 -0.559 RESID 132 (F): N 120.679 120.679 121.115 -0.436 RESID 132 (F): HA 4.323 4.323 4.230 0.093 RESID 132 (F): CA 60.175 60.175 60.390 -0.215 RESID 132 (F): CB 39.850 39.850 39.120 0.730 RESID 132 (F): H 8.416 8.416 7.780 0.636 RESID 133 (I): N 116.466 116.466 116.045 0.421 RESID 133 (I): HA 3.489 3.489 3.593 -0.104 RESID 133 (I): CA 63.997 63.997 64.133 -0.136 RESID 133 (I): CB 37.561 37.561 37.786 -0.225 RESID 133 (I): H 7.964 7.964 8.006 -0.042 RESID 134 (R): N 119.204 119.204 121.766 -2.562 RESID 134 (R): HA 4.322 4.322 4.391 -0.069 RESID 134 (R): CA 59.160 59.160 58.324 0.836 RESID 134 (R): CB 30.212 30.212 30.697 -0.485 RESID 134 (R): H 8.449 8.449 8.483 -0.034 RESID 135 (Q): N 117.511 117.511 119.675 -2.164 RESID 135 (Q): HA 4.037 4.037 4.078 -0.041 RESID 135 (Q): CA 58.337 58.337 58.450 -0.113 RESID 135 (Q): CB 28.439 28.439 28.325 0.114 RESID 135 (Q): H 7.829 7.829 8.066 -0.237 RESID 136 (K): N 116.364 116.364 115.404 0.960 RESID 136 (K): HA 4.294 4.294 4.259 0.035 RESID 136 (K): CA 56.209 56.209 55.914 0.295 RESID 136 (K): CB 32.979 32.979 32.660 0.319 RESID 136 (K): H 7.280 7.280 7.592 -0.312 RESID 139 (G): CA 44.845 44.845 45.606 -0.761 RESID 140 (A): N 121.841 121.841 121.952 -0.111 RESID 140 (A): HA 4.356 4.356 4.201 0.155 RESID 140 (A): CA 53.327 53.327 53.933 -0.606 RESID 140 (A): CB 19.574 19.574 19.866 -0.292 RESID 140 (A): H 7.553 7.553 7.529 0.024 RESID 141 (I): N 113.228 113.228 117.586 -4.358 RESID 141 (I): HA 3.338 3.338 4.073 -0.735 RESID 141 (I): CA 65.889 65.889 60.390 5.499 RESID 141 (I): CB 34.188 34.188 38.357 -4.169 RESID 141 (I): H 8.744 8.744 8.211 0.533 RESID 142 (N): N 126.808 126.808 117.865 8.943 RESID 142 (N): HA 4.723 4.723 4.480 0.243 RESID 142 (N): CA 52.083 52.083 55.790 -3.707 RESID 142 (N): CB 37.930 37.930 38.964 -1.034 RESID 142 (N): H 8.538 8.538 8.031 0.507 RESID 144 (K): HA 4.167 4.167 3.973 0.194 RESID 145 (Q): N 120.931 120.931 119.223 1.708 RESID 145 (Q): HA 3.735 3.735 4.052 -0.317 RESID 145 (Q): CA 58.835 58.835 58.581 0.254 RESID 145 (Q): CB 27.803 27.803 27.989 -0.186 RESID 145 (Q): H 8.737 8.737 7.987 0.750 RESID 146 (L): N 122.433 122.433 119.383 3.050 RESID 146 (L): HA 3.975 3.975 4.156 -0.181 RESID 146 (L): CA 59.013 59.013 58.815 0.198 RESID 146 (L): CB 41.796 41.796 42.021 -0.225 RESID 146 (L): H 8.917 8.917 8.098 0.819 RESID 147 (T): N 115.378 115.378 112.754 2.624 RESID 147 (T): HA 3.936 3.936 3.896 0.040 RESID 147 (T): CA 66.512 66.512 65.966 0.546 RESID 147 (T): CB 68.865 68.865 68.548 0.317 RESID 147 (T): H 7.948 7.948 7.796 0.152 RESID 148 (Y): N 120.402 120.402 123.359 -2.957 RESID 148 (Y): HA 4.082 4.082 4.119 -0.037 RESID 148 (Y): CA 61.195 61.195 61.421 -0.226 RESID 148 (Y): CB 37.977 37.977 38.245 -0.268 RESID 148 (Y): H 7.366 7.366 8.343 -0.977 RESID 149 (L): N 119.957 119.957 118.821 1.136 RESID 149 (L): HA 3.728 3.728 3.564 0.164 RESID 149 (L): CA 57.541 57.541 56.455 1.086 RESID 149 (L): CB 42.563 42.563 40.617 1.946 RESID 149 (L): H 7.968 7.968 7.543 0.425 RESID 150 (E): N 120.132 120.132 117.552 2.580 RESID 150 (E): HA 2.383 2.383 3.566 -1.183 RESID 150 (E): CA 58.462 58.462 58.657 -0.195 RESID 150 (E): CB 29.581 29.581 29.645 -0.064 RESID 150 (E): H 8.305 8.305 7.335 0.970 RESID 151 (K): N 114.600 114.600 115.822 -1.222 RESID 151 (K): HA 4.071 4.071 4.170 -0.099 RESID 151 (K): CA 55.632 55.632 56.978 -1.346 RESID 151 (K): CB 32.947 32.947 33.421 -0.474 RESID 151 (K): H 7.106 7.106 7.486 -0.380 RESID 152 (Y): N 123.664 123.664 122.351 1.313 RESID 152 (Y): HA 3.775 3.775 4.130 -0.355 RESID 152 (Y): CA 59.659 59.659 57.896 1.763 RESID 152 (Y): CB 38.245 38.245 38.851 -0.606 RESID 152 (Y): H 7.187 7.187 7.530 -0.343 RESID 153 (R): N 130.321 130.321 124.382 5.939 RESID 153 (R): HA 4.765 4.765 4.351 0.414 RESID 153 (R): CA 51.513 51.513 51.823 -0.310 RESID 153 (R): CB 30.180 30.180 30.699 -0.519 RESID 153 (R): H 7.760 7.760 7.787 -0.027 RESID 154 (P): HA 4.640 4.640 4.570 0.070 RESID 154 (P): CA 62.055 62.055 62.383 -0.328 RESID 154 (P): CB 33.603 33.603 32.547 1.056 RESID 155 (K): N 122.066 122.066 121.540 0.526 RESID 155 (K): HA 4.438 4.438 4.101 0.337 RESID 155 (K): CA 55.923 55.923 56.536 -0.613 RESID 155 (K): CB 33.443 33.443 32.257 1.186 RESID 155 (K): H 9.586 9.586 8.284 1.302 RESID 156 (Q): N 117.702 117.702 115.889 1.813 RESID 156 (Q): HA 4.366 4.366 4.014 0.352 RESID 156 (Q): CA 56.549 56.549 56.702 -0.153 RESID 156 (Q): CB 26.728 26.728 26.300 0.428 RESID 156 (Q): H 8.334 8.334 8.053 0.281 RESID 157 (R): N 117.466 117.466 118.910 -1.444 RESID 157 (R): HA 4.155 4.155 4.234 -0.079 RESID 157 (R): CA 58.022 58.022 57.511 0.511 RESID 157 (R): CB 30.769 30.769 31.020 -0.251 RESID 157 (R): H 8.983 8.983 8.491 0.492 RESID 158 (L): N 117.973 117.973 118.216 -0.243 RESID 158 (L): HA 4.629 4.629 4.175 0.454 RESID 158 (L): CA 53.469 53.469 56.455 -2.986 RESID 158 (L): CB 41.505 41.505 42.450 -0.945 RESID 158 (L): H 8.123 8.123 7.783 0.340 RESID 161 (K): HA 4.113 4.113 4.443 -0.330 RESID 161 (K): CA 56.487 56.487 54.299 2.188 RESID 161 (K): CB 33.174 33.174 35.029 -1.855 RESID 161 (K): H 7.856 7.856 8.586 -0.730 N HA C CA CB H RESID 8 (A): -0.250 -0.124 ----- 1.243 -0.734 0.216 RESID 9 (P): ----- 0.315 ----- 0.536 0.119 ----- RESID 10 (V): -1.300 0.002 ----- -0.486 0.172 0.011 RESID 11 (E): 0.510 0.003 ----- -0.195 0.626 -0.053 RESID 12 (V): 0.265 -0.227 ----- 1.059 0.713 0.091 RESID 13 (S): -2.273 0.429 ----- -1.901 1.507 0.447 RESID 14 (Y): -4.168 -0.005 ----- 0.172 1.920 -0.343 RESID 15 (K): 4.921 -0.589 ----- -0.164 -2.384 0.573 RESID 16 (H): 3.327 -0.271 ----- 1.462 0.382 0.616 RESID 17 (M): 5.251 -2.446 ----- -0.489 -0.354 0.668 RESID 18 (R): 1.563 -0.457 ----- 0.310 -0.287 -2.655 RESID 19 (F): -0.544 0.819 ----- -0.281 -0.414 -0.199 RESID 20 (L): 1.344 -0.167 ----- -1.274 1.972 -0.665 RESID 21 (I): 3.716 -0.173 ----- 2.033 0.914 0.253 RESID 25 (P): ----- -0.050 ----- -2.306 0.578 ----- RESID 26 (T): 17.088 ----- ----- ----- ----- -1.003 RESID 28 (A): ----- 0.207 ----- 0.447 0.035 ----- RESID 29 (T): -5.953 0.427 ----- -2.059 0.120 0.159 RESID 30 (L): 3.062 0.030 ----- 0.650 1.656 -0.531 RESID 31 (S): -3.477 ----- ----- ----- ----- -1.516 RESID 32 (T): 0.540 -0.015 ----- -0.942 0.066 -0.836 RESID 33 (F): 2.031 0.248 ----- 0.804 1.245 -0.049 RESID 34 (I): -0.804 0.340 ----- 1.782 -5.820 -0.158 RESID 35 (E): 0.426 0.019 ----- 0.146 0.389 0.031 RESID 36 (D): 0.631 0.053 ----- 0.645 -0.662 0.188 RESID 37 (L): 2.981 -0.492 ----- 0.857 -1.188 0.538 RESID 38 (K): -1.752 -0.034 ----- 0.086 -0.564 0.444 RESID 39 (K): 4.210 0.039 ----- 0.661 0.260 -0.061 RESID 40 (Y): -5.286 0.042 ----- -0.054 1.327 -0.410 RESID 41 (G): 5.462 ----- ----- 1.822 ----- 0.514 RESID 42 (A): 0.466 0.158 ----- 0.263 -0.647 0.360 RESID 43 (T): -5.165 0.084 ----- -0.505 0.882 -0.263 RESID 44 (T): 1.359 0.188 ----- 0.517 0.480 -0.028 RESID 45 (V): 3.163 0.251 ----- -0.105 2.527 0.377 RESID 46 (V): 7.201 0.043 ----- -0.075 2.284 0.342 RESID 47 (R): 11.398 0.251 ----- -0.918 0.702 1.175 RESID 49 (C): ----- -0.839 ----- -1.252 11.989 ----- RESID 50 (E): -7.188 -0.217 ----- 0.068 1.567 0.152 RESID 51 (V): 3.627 -0.678 ----- 2.122 -0.324 0.482 RESID 52 (T): 3.970 0.050 ----- -0.411 0.684 0.913 RESID 53 (Y): -3.178 -0.014 ----- -1.749 -0.568 -0.721 RESID 54 (D): -0.550 0.171 ----- 0.018 -0.599 1.092 RESID 55 (K): -1.509 0.684 ----- 0.104 1.096 0.351 RESID 56 (T): 1.944 -0.465 ----- 5.460 -1.625 0.232 RESID 57 (P): ----- -0.158 ----- 0.425 -0.036 ----- RESID 58 (L): -2.123 0.070 ----- 1.468 0.503 -1.259 RESID 59 (E): 0.925 0.336 ----- -0.137 -0.106 -0.840 RESID 60 (K): 1.245 -0.144 ----- 1.238 -0.045 0.365 RESID 61 (D): 1.443 0.274 ----- -0.474 1.169 -0.342 RESID 62 (G): -1.836 ----- ----- 0.118 ----- 0.201 RESID 63 (I): 3.418 0.210 ----- -0.748 -0.942 0.161 RESID 64 (T): 1.086 -0.011 ----- 0.631 1.269 -0.513 RESID 65 (V): 0.588 0.928 ----- -1.147 0.824 0.275 RESID 66 (V): 0.912 0.068 ----- -0.547 2.326 1.159 RESID 67 (D): 2.501 0.647 ----- 2.243 1.685 0.948 RESID 68 (W): 4.622 0.706 ----- -2.308 -1.522 0.782 RESID 69 (P): ----- -0.679 ----- -0.237 0.885 ----- RESID 70 (F): -6.614 0.412 ----- -1.994 0.955 -1.463 RESID 71 (D): -0.718 -0.304 ----- 1.361 1.676 0.352 RESID 73 (G): ----- ----- ----- ----- ----- 0.342 RESID 74 (A): -1.720 0.647 ----- -1.910 2.024 -0.057 RESID 75 (P): ----- ----- ----- ----- 0.490 ----- RESID 79 (K): 0.925 -0.314 ----- 1.252 -0.737 1.167 RESID 80 (V): -3.746 -0.479 ----- -0.782 0.113 -1.612 RESID 81 (V): 1.635 -0.438 ----- 2.739 0.989 -0.151 RESID 82 (E): -2.441 -0.017 ----- -0.471 0.333 0.161 RESID 83 (D): 1.577 0.080 ----- 0.852 -0.912 0.742 RESID 84 (W): 2.137 0.778 ----- -0.859 0.085 0.703 RESID 85 (L): 1.010 -0.185 ----- -0.404 -0.110 0.651 RESID 86 (S): -1.093 -0.005 ----- -0.075 0.063 -0.066 RESID 87 (L): 2.408 0.136 ----- 0.716 1.010 0.087 RESID 88 (V): -2.529 -0.606 ----- -0.786 -0.579 0.490 RESID 89 (K): -1.105 -0.362 ----- 0.371 0.425 -0.811 RESID 90 (A): -2.604 -0.112 ----- 1.134 -1.225 -0.285 RESID 91 (K): -2.794 0.039 ----- -1.413 -1.784 0.017 RESID 92 (F): -5.209 0.243 ----- -0.470 -1.275 -0.894 RESID 93 (C): -1.530 0.611 ----- 2.132 -0.379 0.216 RESID 94 (E): -1.303 -0.186 ----- 1.533 -0.097 -0.131 RESID 95 (A): -1.762 0.141 ----- 0.135 -2.543 0.053 RESID 96 (P): ----- 0.427 ----- 0.676 1.131 ----- RESID 97 (G): -0.845 ----- ----- -0.216 ----- 0.777 RESID 98 (S): 1.126 0.301 ----- -1.026 0.366 0.164 RESID 99 (C): -1.230 0.456 ----- -1.647 -1.620 -0.581 RESID 100 (V): 11.237 0.014 ----- 1.622 2.020 0.253 RESID 101 (A): 0.219 0.825 ----- -1.241 1.751 0.639 RESID 102 (V): 2.100 0.968 ----- -1.588 -1.216 0.535 RESID 103 (H): -3.157 -0.051 ----- -1.219 2.055 0.163 RESID 104 (C): -7.260 -0.052 ----- -0.915 2.323 0.338 RESID 105 (V): 1.626 0.233 ----- 2.425 1.127 0.021 RESID 106 (A): 1.587 0.360 ----- 0.462 0.848 1.652 RESID 107 (G): 2.648 ----- ----- 1.988 ----- 0.205 RESID 108 (L): -5.965 0.689 ----- 0.423 4.186 -0.779 RESID 109 (G): 4.203 ----- ----- -0.128 ----- 1.825 RESID 110 (R): 4.073 -0.244 ----- 1.391 2.881 1.832 RESID 112 (P): ----- -0.392 ----- 1.037 -0.648 ----- RESID 113 (V): -3.274 -0.087 ----- -0.178 -0.839 -0.205 RESID 114 (L): -0.352 -0.664 ----- 0.108 -1.677 -1.668 RESID 115 (V): 3.861 -0.488 ----- 2.170 0.696 -0.640 RESID 116 (A): -1.772 -0.324 ----- 0.719 -0.615 0.635 RESID 117 (L): -4.098 -0.173 ----- 0.307 2.309 0.402 RESID 118 (A): -0.171 0.429 ----- 1.007 1.137 0.879 RESID 119 (L): -2.634 -0.213 ----- 0.816 -2.060 0.357 RESID 120 (I): 3.130 0.693 ----- 0.504 1.561 0.415 RESID 121 (E): 2.664 0.481 ----- 0.317 0.433 0.820 RESID 122 (S): 1.935 0.477 ----- -1.720 0.634 0.054 RESID 123 (G): -0.489 ----- ----- 0.445 ----- 0.128 RESID 124 (M): 3.087 -0.432 ----- 3.211 -1.566 0.546 RESID 125 (K): 1.990 -0.110 ----- 0.664 0.430 0.479 RESID 126 (Y): -4.028 0.080 ----- -0.763 0.126 0.068 RESID 127 (E): 1.598 0.123 ----- 0.657 0.388 0.451 RESID 128 (D): -0.438 0.141 ----- -0.792 -0.569 -1.361 RESID 129 (A): 2.523 0.221 ----- 0.130 -0.094 -0.038 RESID 130 (I): -3.735 -0.121 ----- 1.470 0.304 -0.082 RESID 131 (Q): 0.129 0.074 ----- -0.317 -0.017 -0.559 RESID 132 (F): -0.436 0.093 ----- -0.215 0.730 0.636 RESID 133 (I): 0.421 -0.104 ----- -0.136 -0.225 -0.042 RESID 134 (R): -2.562 -0.069 ----- 0.836 -0.485 -0.034 RESID 135 (Q): -2.164 -0.041 ----- -0.113 0.114 -0.237 RESID 136 (K): 0.960 0.035 ----- 0.295 0.319 -0.312 RESID 139 (G): ----- ----- ----- -0.761 ----- ----- RESID 140 (A): -0.111 0.155 ----- -0.606 -0.292 0.024 RESID 141 (I): -4.358 -0.735 ----- 5.499 -4.169 0.533 RESID 142 (N): 8.943 0.243 ----- -3.707 -1.034 0.507 RESID 144 (K): ----- 0.194 ----- ----- ----- ----- RESID 145 (Q): 1.708 -0.317 ----- 0.254 -0.186 0.750 RESID 146 (L): 3.050 -0.181 ----- 0.198 -0.225 0.819 RESID 147 (T): 2.624 0.040 ----- 0.546 0.317 0.152 RESID 148 (Y): -2.957 -0.037 ----- -0.226 -0.268 -0.977 RESID 149 (L): 1.136 0.164 ----- 1.086 1.946 0.425 RESID 150 (E): 2.580 -1.183 ----- -0.195 -0.064 0.970 RESID 151 (K): -1.222 -0.099 ----- -1.346 -0.474 -0.380 RESID 152 (Y): 1.313 -0.355 ----- 1.763 -0.606 -0.343 RESID 153 (R): 5.939 0.414 ----- -0.310 -0.519 -0.027 RESID 154 (P): ----- 0.070 ----- -0.328 1.056 ----- RESID 155 (K): 0.526 0.337 ----- -0.613 1.186 1.302 RESID 156 (Q): 1.813 0.352 ----- -0.153 0.428 0.281 RESID 157 (R): -1.444 -0.079 ----- 0.511 -0.251 0.492 RESID 158 (L): -0.243 0.454 ----- -2.986 -0.945 0.340 RESID 161 (K): ----- -0.330 ----- 2.188 -1.855 -0.730 DATA CS_STAT_INFO N RMS: 3.642 ppm Count: 125 Average Difference: -0.481 +/- 3.625 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 145 Average Difference: -0.075 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 135 Average Difference: -0.176 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.697 ppm Count: 129 Average Difference: -0.263 +/- 1.683 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 127 Average Difference: -0.103 +/- 0.697 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.429 -0.082 RESID 7 (P): CA 62.538 62.538 62.702 -0.164 RESID 7 (P): CB 31.792 31.792 32.450 -0.658 RESID 8 (A): N 126.708 126.708 128.051 -1.343 RESID 8 (A): HA 4.611 4.611 4.850 -0.239 RESID 8 (A): CA 50.308 50.308 49.118 1.190 RESID 8 (A): CB 18.205 18.205 18.705 -0.500 RESID 8 (A): H 8.399 8.399 8.398 0.001 RESID 9 (P): HA 4.651 4.651 4.307 0.344 RESID 9 (P): CA 62.583 62.583 62.310 0.273 RESID 9 (P): CB 32.511 32.511 32.608 -0.097 RESID 10 (V): N 118.581 118.581 119.324 -0.743 RESID 10 (V): HA 4.301 4.301 4.345 -0.044 RESID 10 (V): CA 60.833 60.833 61.074 -0.241 RESID 10 (V): CB 34.677 34.677 34.688 -0.011 RESID 10 (V): H 8.025 8.025 7.898 0.127 RESID 11 (E): N 129.673 129.673 129.124 0.549 RESID 11 (E): HA 5.085 5.085 5.075 0.010 RESID 11 (E): CA 54.747 54.747 54.919 -0.172 RESID 11 (E): CB 32.129 32.129 31.487 0.642 RESID 11 (E): H 8.723 8.723 8.770 -0.047 RESID 12 (V): N 127.093 127.093 127.655 -0.562 RESID 12 (V): HA 4.283 4.283 4.532 -0.249 RESID 12 (V): CA 61.596 61.596 60.094 1.502 RESID 12 (V): CB 34.546 34.546 33.529 1.017 RESID 12 (V): H 9.247 9.247 9.043 0.204 RESID 13 (S): N 123.385 123.385 125.200 -1.815 RESID 13 (S): HA 5.302 5.302 4.845 0.457 RESID 13 (S): CA 56.409 56.409 58.356 -1.947 RESID 13 (S): CB 64.981 64.981 63.806 1.175 RESID 13 (S): H 9.001 9.001 8.703 0.298 RESID 14 (Y): N 124.413 124.413 127.775 -3.362 RESID 14 (Y): HA 4.537 4.537 4.564 -0.027 RESID 14 (Y): CA 58.233 58.233 57.717 0.516 RESID 14 (Y): CB 41.579 41.579 39.982 1.597 RESID 14 (Y): H 8.347 8.347 9.060 -0.713 RESID 15 (K): N 125.130 125.130 118.927 6.203 RESID 15 (K): HA 3.399 3.399 3.857 -0.458 RESID 15 (K): CA 58.374 58.374 58.387 -0.013 RESID 15 (K): CB 29.894 29.894 31.855 -1.960 RESID 15 (K): H 8.820 8.820 8.083 0.737 RESID 16 (H): N 121.278 121.278 116.816 4.462 RESID 16 (H): HA 4.450 4.450 4.705 -0.255 RESID 16 (H): CA 56.738 56.738 55.220 1.518 RESID 16 (H): CB 30.229 30.229 29.928 0.301 RESID 16 (H): H 8.784 8.784 8.027 0.757 RESID 17 (M): N 120.113 120.113 114.595 5.518 RESID 17 (M): HA 2.326 2.326 4.842 -2.516 RESID 17 (M): CA 54.714 54.714 55.177 -0.463 RESID 17 (M): CB 34.848 34.848 35.789 -0.941 RESID 17 (M): H 8.106 8.106 7.472 0.634 RESID 18 (R): N 121.252 121.252 119.943 1.309 RESID 18 (R): HA 4.839 4.839 5.367 -0.528 RESID 18 (R): CA 56.794 56.794 56.407 0.387 RESID 18 (R): CB 33.816 33.816 34.094 -0.279 RESID 18 (R): H 5.904 5.904 8.644 -2.740 RESID 19 (F): N 121.195 121.195 121.986 -0.791 RESID 19 (F): HA 6.000 6.000 5.212 0.788 RESID 19 (F): CA 55.618 55.618 55.919 -0.301 RESID 19 (F): CB 43.616 43.616 43.929 -0.313 RESID 19 (F): H 9.178 9.178 9.328 -0.150 RESID 20 (L): N 123.804 123.804 122.450 1.354 RESID 20 (L): HA 5.110 5.110 5.220 -0.110 RESID 20 (L): CA 52.568 52.568 53.777 -1.209 RESID 20 (L): CB 46.883 46.883 44.762 2.121 RESID 20 (L): H 8.601 8.601 9.223 -0.622 RESID 21 (I): N 126.661 126.661 123.325 3.336 RESID 21 (I): HA 5.131 5.131 5.269 -0.138 RESID 21 (I): CA 60.828 60.828 59.130 1.698 RESID 21 (I): CB 38.209 38.209 36.910 1.299 RESID 21 (I): H 9.323 9.323 9.083 0.240 RESID 25 (P): HA 4.329 4.329 4.470 -0.141 RESID 25 (P): CA 61.818 61.818 64.047 -2.229 RESID 25 (P): CB 32.524 32.524 32.186 0.338 RESID 26 (T): N 131.812 131.812 117.336 14.476 RESID 26 (T): H 6.781 6.781 8.157 -1.376 RESID 28 (A): HA 4.344 4.344 4.218 0.126 RESID 28 (A): CA 54.021 54.021 53.823 0.198 RESID 28 (A): CB 19.183 19.183 18.883 0.300 RESID 29 (T): N 104.375 104.375 111.668 -7.293 RESID 29 (T): HA 4.847 4.847 4.249 0.598 RESID 29 (T): CA 60.370 60.370 61.861 -1.491 RESID 29 (T): CB 69.135 69.135 70.056 -0.921 RESID 29 (T): H 7.642 7.642 7.586 0.056 RESID 30 (L): N 124.383 124.383 119.336 5.047 RESID 30 (L): HA 4.013 4.013 3.910 0.103 RESID 30 (L): CA 57.711 57.711 55.834 1.877 RESID 30 (L): CB 42.354 42.354 40.660 1.694 RESID 30 (L): H 7.356 7.356 8.141 -0.785 RESID 31 (S): N 111.792 111.792 114.671 -2.879 RESID 31 (S): H 6.915 6.915 7.664 -0.749 RESID 32 (T): N 116.374 116.374 116.528 -0.154 RESID 32 (T): HA 4.109 4.109 4.149 -0.040 RESID 32 (T): CA 65.142 65.142 65.185 -0.043 RESID 32 (T): CB 68.628 68.628 68.691 -0.063 RESID 32 (T): H 7.589 7.589 8.333 -0.744 RESID 33 (F): N 124.790 124.790 123.288 1.502 RESID 33 (F): HA 4.475 4.475 4.135 0.340 RESID 33 (F): CA 61.050 61.050 61.393 -0.343 RESID 33 (F): CB 39.839 39.839 38.901 0.938 RESID 33 (F): H 7.644 7.644 7.933 -0.289 RESID 34 (I): N 117.776 117.776 117.812 -0.036 RESID 34 (I): HA 3.347 3.347 3.674 -0.327 RESID 34 (I): CA 67.022 67.022 65.601 1.421 RESID 34 (I): CB 31.646 31.646 37.602 -5.956 RESID 34 (I): H 8.535 8.535 7.825 0.710 RESID 35 (E): N 119.202 119.202 119.114 0.088 RESID 35 (E): HA 3.927 3.927 3.953 -0.026 RESID 35 (E): CA 59.746 59.746 59.677 0.069 RESID 35 (E): CB 29.375 29.375 29.024 0.351 RESID 35 (E): H 7.512 7.512 7.730 -0.218 RESID 36 (D): N 121.117 121.117 120.566 0.551 RESID 36 (D): HA 4.554 4.554 4.485 0.069 RESID 36 (D): CA 57.938 57.938 57.246 0.692 RESID 36 (D): CB 40.119 40.119 40.729 -0.610 RESID 36 (D): H 8.049 8.049 8.288 -0.239 RESID 37 (L): N 119.257 119.257 116.570 2.687 RESID 37 (L): HA 3.753 3.753 4.246 -0.493 RESID 37 (L): CA 58.503 58.503 57.691 0.812 RESID 37 (L): CB 39.960 39.960 41.329 -1.369 RESID 37 (L): H 8.016 8.016 7.598 0.418 RESID 38 (K): N 117.743 117.743 119.796 -2.053 RESID 38 (K): HA 4.098 4.098 4.147 -0.049 RESID 38 (K): CA 59.304 59.304 59.383 -0.078 RESID 38 (K): CB 32.268 32.268 32.758 -0.490 RESID 38 (K): H 8.336 8.336 8.191 0.145 RESID 39 (K): N 122.164 122.164 117.854 4.310 RESID 39 (K): HA 4.156 4.156 4.107 0.049 RESID 39 (K): CA 59.433 59.433 58.784 0.649 RESID 39 (K): CB 32.411 32.411 32.093 0.319 RESID 39 (K): H 8.113 8.113 8.216 -0.103 RESID 40 (Y): N 114.347 114.347 119.021 -4.674 RESID 40 (Y): HA 4.395 4.395 4.404 -0.009 RESID 40 (Y): CA 59.650 59.650 59.242 0.408 RESID 40 (Y): CB 39.696 39.696 38.449 1.247 RESID 40 (Y): H 7.626 7.626 7.945 -0.319 RESID 41 (G): N 109.921 109.921 105.453 4.468 RESID 41 (G): CA 46.766 46.766 45.058 1.708 RESID 41 (G): H 7.878 7.878 7.501 0.377 RESID 42 (A): N 123.757 123.757 123.209 0.548 RESID 42 (A): HA 5.158 5.158 4.898 0.260 RESID 42 (A): CA 51.138 51.138 51.550 -0.412 RESID 42 (A): CB 19.909 19.909 19.943 -0.034 RESID 42 (A): H 8.544 8.544 7.972 0.572 RESID 43 (T): N 109.574 109.574 115.168 -5.594 RESID 43 (T): HA 4.479 4.479 4.434 0.045 RESID 43 (T): CA 61.144 61.144 61.283 -0.139 RESID 43 (T): CB 69.180 69.180 68.701 0.479 RESID 43 (T): H 7.969 7.969 8.408 -0.439 RESID 44 (T): N 118.101 118.101 116.740 1.361 RESID 44 (T): HA 5.226 5.226 4.870 0.356 RESID 44 (T): CA 62.061 62.061 61.967 0.094 RESID 44 (T): CB 72.595 72.595 72.437 0.158 RESID 44 (T): H 7.458 7.458 7.205 0.253 RESID 45 (V): N 127.571 127.571 124.340 3.231 RESID 45 (V): HA 4.702 4.702 4.616 0.086 RESID 45 (V): CA 60.504 60.504 59.563 0.941 RESID 45 (V): CB 35.182 35.182 32.530 2.652 RESID 45 (V): H 9.398 9.398 9.005 0.393 RESID 46 (V): N 129.011 129.011 121.602 7.409 RESID 46 (V): HA 4.330 4.330 4.341 -0.011 RESID 46 (V): CA 61.517 61.517 62.501 -0.984 RESID 46 (V): CB 32.232 32.232 29.808 2.424 RESID 46 (V): H 9.342 9.342 8.947 0.395 RESID 47 (R): N 129.852 129.852 119.028 10.824 RESID 47 (R): HA 4.295 4.295 4.072 0.223 RESID 47 (R): CA 56.019 56.019 57.270 -1.251 RESID 47 (R): CB 30.817 30.817 30.016 0.801 RESID 47 (R): H 9.037 9.037 7.905 1.132 RESID 49 (C): HA 3.934 3.934 4.753 -0.819 RESID 49 (C): CA 55.688 55.688 56.764 -1.076 RESID 49 (C): CB 41.121 41.121 28.839 12.282 RESID 50 (E): N 114.931 114.931 121.469 -6.538 RESID 50 (E): HA 4.086 4.086 4.314 -0.228 RESID 50 (E): CA 56.300 56.300 56.459 -0.159 RESID 50 (E): CB 29.445 29.445 27.683 1.762 RESID 50 (E): H 8.669 8.669 8.486 0.183 RESID 51 (V): N 122.453 122.453 117.240 5.213 RESID 51 (V): HA 3.421 3.421 4.230 -0.809 RESID 51 (V): CA 64.120 64.120 62.719 1.401 RESID 51 (V): CB 32.030 32.030 32.413 -0.383 RESID 51 (V): H 8.356 8.356 8.016 0.340 RESID 52 (T): N 118.382 118.382 114.077 4.305 RESID 52 (T): HA 4.525 4.525 4.349 0.176 RESID 52 (T): CA 61.197 61.197 61.190 0.007 RESID 52 (T): CB 69.429 69.429 68.626 0.803 RESID 52 (T): H 8.936 8.936 8.168 0.768 RESID 53 (Y): N 116.747 116.747 118.015 -1.268 RESID 53 (Y): HA 4.762 4.762 4.802 -0.040 RESID 53 (Y): CA 55.653 55.653 56.621 -0.968 RESID 53 (Y): CB 39.833 39.833 39.639 0.194 RESID 53 (Y): H 7.040 7.040 7.352 -0.312 RESID 54 (D): N 123.720 123.720 123.850 -0.130 RESID 54 (D): HA 4.508 4.508 4.532 -0.024 RESID 54 (D): CA 53.571 53.571 54.005 -0.434 RESID 54 (D): CB 41.364 41.364 41.889 -0.525 RESID 54 (D): H 9.280 9.280 8.549 0.731 RESID 55 (K): N 121.455 121.455 121.955 -0.500 RESID 55 (K): HA 4.519 4.519 4.444 0.075 RESID 55 (K): CA 56.944 56.944 56.376 0.568 RESID 55 (K): CB 32.940 32.940 31.729 1.211 RESID 55 (K): H 8.497 8.497 8.306 0.191 RESID 56 (T): N 120.743 120.743 118.620 2.123 RESID 56 (T): HA 4.120 4.120 4.632 -0.512 RESID 56 (T): CA 68.652 68.652 63.278 5.374 RESID 56 (T): CB 66.508 66.508 68.148 -1.640 RESID 56 (T): H 8.701 8.701 8.636 0.065 RESID 57 (P): HA 4.291 4.291 4.509 -0.218 RESID 57 (P): CA 65.833 65.833 65.305 0.528 RESID 57 (P): CB 31.390 31.390 31.173 0.217 RESID 58 (L): N 116.313 116.313 117.011 -0.698 RESID 58 (L): HA 4.054 4.054 4.230 -0.176 RESID 58 (L): CA 59.142 59.142 57.506 1.636 RESID 58 (L): CB 40.354 40.354 40.422 -0.068 RESID 58 (L): H 7.170 7.170 8.162 -0.992 RESID 59 (E): N 120.470 120.470 120.268 0.202 RESID 59 (E): HA 4.391 4.391 4.069 0.322 RESID 59 (E): CA 59.104 59.104 59.341 -0.237 RESID 59 (E): CB 29.326 29.326 29.516 -0.190 RESID 59 (E): H 7.794 7.794 8.703 -0.909 RESID 60 (K): N 119.911 119.911 118.789 1.122 RESID 60 (K): HA 4.108 4.108 4.258 -0.150 RESID 60 (K): CA 58.555 58.555 57.372 1.183 RESID 60 (K): CB 32.063 32.063 32.096 -0.033 RESID 60 (K): H 8.246 8.246 7.843 0.403 RESID 61 (D): N 119.142 119.142 117.588 1.554 RESID 61 (D): HA 4.970 4.970 4.709 0.261 RESID 61 (D): CA 53.779 53.779 54.346 -0.567 RESID 61 (D): CB 41.887 41.887 40.807 1.080 RESID 61 (D): H 7.235 7.235 7.626 -0.391 RESID 62 (G): N 105.820 105.820 107.720 -1.900 RESID 62 (G): CA 46.042 46.042 45.886 0.156 RESID 62 (G): H 7.742 7.742 7.556 0.186 RESID 63 (I): N 123.074 123.074 119.966 3.108 RESID 63 (I): HA 4.338 4.338 4.189 0.149 RESID 63 (I): CA 59.530 59.530 60.093 -0.563 RESID 63 (I): CB 38.518 38.518 39.324 -0.806 RESID 63 (I): H 7.870 7.870 7.740 0.130 RESID 64 (T): N 123.510 123.510 122.718 0.792 RESID 64 (T): HA 4.316 4.316 4.295 0.021 RESID 64 (T): CA 63.015 63.015 62.503 0.512 RESID 64 (T): CB 70.376 70.376 69.252 1.124 RESID 64 (T): H 8.200 8.200 8.697 -0.497 RESID 65 (V): N 128.299 128.299 127.341 0.958 RESID 65 (V): HA 5.048 5.048 4.027 1.021 RESID 65 (V): CA 61.047 61.047 62.186 -1.139 RESID 65 (V): CB 33.117 33.117 32.118 0.999 RESID 65 (V): H 8.919 8.919 8.680 0.239 RESID 66 (V): N 129.962 129.962 128.989 0.973 RESID 66 (V): HA 3.927 3.927 3.945 -0.018 RESID 66 (V): CA 60.683 60.683 61.264 -0.581 RESID 66 (V): CB 33.620 33.620 31.443 2.177 RESID 66 (V): H 9.145 9.145 8.074 1.071 RESID 67 (D): N 126.437 126.437 123.961 2.476 RESID 67 (D): HA 5.319 5.319 4.698 0.621 RESID 67 (D): CA 54.170 54.170 51.976 2.194 RESID 67 (D): CB 43.071 43.071 41.359 1.712 RESID 67 (D): H 8.099 8.099 7.207 0.892 RESID 68 (W): N 125.863 125.863 121.784 4.079 RESID 68 (W): HA 5.540 5.540 4.952 0.588 RESID 68 (W): CA 51.631 51.631 54.191 -2.560 RESID 68 (W): CB 30.303 30.303 32.971 -2.668 RESID 68 (W): H 8.305 8.305 7.625 0.680 RESID 69 (P): HA 3.985 3.985 4.501 -0.516 RESID 69 (P): CA 62.943 62.943 63.127 -0.184 RESID 69 (P): CB 31.544 31.544 30.332 1.212 RESID 70 (F): N 113.153 113.153 119.331 -6.178 RESID 70 (F): HA 4.760 4.760 4.438 0.322 RESID 70 (F): CA 56.067 56.067 57.752 -1.685 RESID 70 (F): CB 39.334 39.334 39.109 0.225 RESID 70 (F): H 7.237 7.237 8.472 -1.235 RESID 71 (D): N 120.632 120.632 121.308 -0.676 RESID 71 (D): HA 4.282 4.282 4.580 -0.298 RESID 71 (D): CA 55.907 55.907 55.459 0.448 RESID 71 (D): CB 41.099 41.099 40.850 0.249 RESID 71 (D): H 8.514 8.514 7.897 0.617 RESID 73 (G): H 8.510 8.510 7.336 1.174 RESID 74 (A): N 123.138 123.138 124.880 -1.742 RESID 74 (A): HA 4.840 4.840 4.940 -0.100 RESID 74 (A): CA 50.106 50.106 49.026 1.080 RESID 74 (A): CB 20.264 20.264 20.068 0.196 RESID 74 (A): H 7.833 7.833 8.263 -0.430 RESID 75 (P): CB 31.456 31.456 30.589 0.867 RESID 79 (K): N 119.944 119.944 120.483 -0.539 RESID 79 (K): HA 3.940 3.940 4.491 -0.551 RESID 79 (K): CA 58.824 58.824 57.196 1.628 RESID 79 (K): CB 32.310 32.310 32.804 -0.494 RESID 79 (K): H 8.425 8.425 8.227 0.198 RESID 80 (V): N 116.231 116.231 118.536 -2.305 RESID 80 (V): HA 3.395 3.395 3.772 -0.377 RESID 80 (V): CA 64.913 64.913 63.800 1.113 RESID 80 (V): CB 31.293 31.293 30.709 0.584 RESID 80 (V): H 6.338 6.338 8.130 -1.792 RESID 81 (V): N 118.082 118.082 117.116 0.966 RESID 81 (V): HA 3.185 3.185 3.596 -0.411 RESID 81 (V): CA 68.624 68.624 66.486 2.138 RESID 81 (V): CB 31.645 31.645 31.221 0.424 RESID 81 (V): H 7.362 7.362 7.219 0.143 RESID 82 (E): N 117.196 117.196 118.962 -1.766 RESID 82 (E): HA 3.936 3.936 3.937 -0.001 RESID 82 (E): CA 59.494 59.494 59.539 -0.045 RESID 82 (E): CB 29.451 29.451 29.222 0.229 RESID 82 (E): H 7.878 7.878 7.775 0.103 RESID 83 (D): N 121.828 121.828 120.359 1.469 RESID 83 (D): HA 4.239 4.239 4.267 -0.028 RESID 83 (D): CA 57.279 57.279 56.381 0.898 RESID 83 (D): CB 38.149 38.149 39.199 -1.050 RESID 83 (D): H 8.156 8.156 7.815 0.341 RESID 84 (W): N 124.374 124.374 122.188 2.186 RESID 84 (W): HA 4.924 4.924 4.177 0.747 RESID 84 (W): CA 60.022 60.022 60.855 -0.833 RESID 84 (W): CB 29.810 29.810 29.710 0.100 RESID 84 (W): H 8.939 8.939 7.936 1.003 RESID 85 (L): N 117.918 117.918 116.694 1.224 RESID 85 (L): HA 3.760 3.760 4.091 -0.331 RESID 85 (L): CA 57.998 57.998 57.254 0.744 RESID 85 (L): CB 41.329 41.329 40.280 1.049 RESID 85 (L): H 8.723 8.723 8.024 0.699 RESID 86 (S): N 114.182 114.182 115.549 -1.367 RESID 86 (S): HA 4.187 4.187 4.215 -0.028 RESID 86 (S): CA 61.997 61.997 61.617 0.380 RESID 86 (S): CB 62.984 62.984 62.899 0.085 RESID 86 (S): H 8.067 8.067 8.095 -0.028 RESID 87 (L): N 125.441 125.441 123.105 2.336 RESID 87 (L): HA 4.210 4.210 4.136 0.074 RESID 87 (L): CA 58.937 58.937 58.136 0.800 RESID 87 (L): CB 42.579 42.579 41.621 0.958 RESID 87 (L): H 8.300 8.300 8.313 -0.013 RESID 88 (V): N 116.784 116.784 115.311 1.473 RESID 88 (V): HA 3.066 3.066 3.698 -0.632 RESID 88 (V): CA 66.385 66.385 66.493 -0.108 RESID 88 (V): CB 30.764 30.764 31.360 -0.596 RESID 88 (V): H 8.468 8.468 7.801 0.667 RESID 89 (K): N 118.569 118.569 120.421 -1.852 RESID 89 (K): HA 4.025 4.025 4.352 -0.327 RESID 89 (K): CA 59.476 59.476 59.014 0.462 RESID 89 (K): CB 32.856 32.856 32.506 0.350 RESID 89 (K): H 7.652 7.652 8.501 -0.849 RESID 90 (A): N 119.043 119.043 121.555 -2.512 RESID 90 (A): HA 4.151 4.151 4.327 -0.176 RESID 90 (A): CA 55.045 55.045 53.878 1.167 RESID 90 (A): CB 18.454 18.454 19.754 -1.300 RESID 90 (A): H 7.616 7.616 7.990 -0.374 RESID 91 (K): N 117.654 117.654 120.359 -2.705 RESID 91 (K): HA 3.937 3.937 3.944 -0.007 RESID 91 (K): CA 57.754 57.754 59.140 -1.386 RESID 91 (K): CB 30.163 30.163 32.017 -1.854 RESID 91 (K): H 8.658 8.658 8.588 0.070 RESID 92 (F): N 113.471 113.471 118.967 -5.496 RESID 92 (F): HA 4.619 4.619 4.407 0.212 RESID 92 (F): CA 58.595 58.595 59.211 -0.616 RESID 92 (F): CB 37.684 37.684 39.252 -1.568 RESID 92 (F): H 7.472 7.472 8.445 -0.973 RESID 93 (C): N 117.138 117.138 118.534 -1.396 RESID 93 (C): HA 4.363 4.363 3.768 0.595 RESID 93 (C): CA 61.964 61.964 59.608 2.356 RESID 93 (C): CB 27.478 27.478 27.182 0.296 RESID 93 (C): H 7.562 7.562 7.156 0.406 RESID 94 (E): N 118.594 118.594 119.829 -1.235 RESID 94 (E): HA 4.127 4.127 4.330 -0.203 RESID 94 (E): CA 58.041 58.041 56.480 1.561 RESID 94 (E): CB 30.073 30.073 30.271 -0.198 RESID 94 (E): H 8.236 8.236 8.346 -0.110 RESID 95 (A): N 121.081 121.081 122.839 -1.758 RESID 95 (A): HA 4.877 4.877 4.749 0.128 RESID 95 (A): CA 49.369 49.369 49.283 0.086 RESID 95 (A): CB 18.124 18.124 20.681 -2.557 RESID 95 (A): H 7.898 7.898 7.719 0.179 RESID 96 (P): HA 4.823 4.823 4.416 0.407 RESID 96 (P): CA 63.967 63.967 63.413 0.555 RESID 96 (P): CB 31.556 31.556 30.483 1.073 RESID 97 (G): N 113.478 113.478 113.663 -0.185 RESID 97 (G): CA 45.699 45.699 45.940 -0.241 RESID 97 (G): H 9.198 9.198 8.333 0.865 RESID 98 (S): N 115.643 115.643 114.333 1.310 RESID 98 (S): HA 4.560 4.560 4.283 0.277 RESID 98 (S): CA 58.923 58.923 60.050 -1.127 RESID 98 (S): CB 64.427 64.427 64.188 0.239 RESID 98 (S): H 8.066 8.066 8.035 0.031 RESID 99 (C): N 115.484 115.484 117.060 -1.576 RESID 99 (C): HA 5.397 5.397 5.001 0.396 RESID 99 (C): CA 55.787 55.787 57.717 -1.930 RESID 99 (C): CB 29.985 29.985 31.395 -1.410 RESID 99 (C): H 7.532 7.532 8.007 -0.474 RESID 100 (V): N 128.065 128.065 117.520 10.545 RESID 100 (V): HA 4.308 4.308 4.288 0.020 RESID 100 (V): CA 61.631 61.631 60.012 1.619 RESID 100 (V): CB 34.384 34.384 32.036 2.348 RESID 100 (V): H 8.392 8.392 8.053 0.339 RESID 101 (A): N 130.346 130.346 130.342 0.004 RESID 101 (A): HA 5.760 5.760 4.802 0.958 RESID 101 (A): CA 50.101 50.101 51.559 -1.458 RESID 101 (A): CB 21.118 21.118 19.246 1.872 RESID 101 (A): H 8.882 8.882 8.194 0.688 RESID 102 (V): N 120.866 120.866 119.464 1.402 RESID 102 (V): HA 5.623 5.623 4.690 0.933 RESID 102 (V): CA 58.795 58.795 59.816 -1.020 RESID 102 (V): CB 35.140 35.140 35.826 -0.686 RESID 102 (V): H 9.359 9.359 8.826 0.533 RESID 103 (H): N 120.019 120.019 124.330 -4.311 RESID 103 (H): HA 4.783 4.783 4.817 -0.034 RESID 103 (H): CA 55.292 55.292 56.772 -1.480 RESID 103 (H): CB 33.032 33.032 30.309 2.723 RESID 103 (H): H 8.749 8.749 8.559 0.190 RESID 104 (C): N 118.175 118.175 125.356 -7.181 RESID 104 (C): HA 4.697 4.697 4.770 -0.073 RESID 104 (C): CA 56.265 56.265 57.600 -1.335 RESID 104 (C): CB 33.179 33.179 30.531 2.648 RESID 104 (C): H 8.428 8.428 8.268 0.160 RESID 105 (V): N 125.962 125.962 122.696 3.266 RESID 105 (V): HA 4.219 4.219 4.154 0.065 RESID 105 (V): CA 66.483 66.483 62.853 3.630 RESID 105 (V): CB 32.383 32.383 33.337 -0.954 RESID 105 (V): H 8.422 8.422 8.257 0.165 RESID 106 (A): N 123.180 123.180 121.772 1.408 RESID 106 (A): HA 4.695 4.695 4.120 0.575 RESID 106 (A): CA 52.862 52.862 54.409 -1.547 RESID 106 (A): CB 20.123 20.123 18.790 1.333 RESID 106 (A): H 9.997 9.997 8.479 1.518 RESID 107 (G): N 109.076 109.076 104.904 4.172 RESID 107 (G): CA 46.619 46.619 44.631 1.988 RESID 107 (G): H 8.019 8.019 7.772 0.247 RESID 108 (L): N 117.413 117.413 123.010 -5.597 RESID 108 (L): HA 4.464 4.464 3.800 0.664 RESID 108 (L): CA 55.782 55.782 55.228 0.554 RESID 108 (L): CB 45.820 45.820 41.685 4.135 RESID 108 (L): H 7.598 7.598 8.366 -0.768 RESID 109 (G): N 111.143 111.143 106.928 4.215 RESID 109 (G): CA 47.641 47.641 47.773 -0.132 RESID 109 (G): H 10.576 10.576 8.736 1.840 RESID 110 (R): N 127.464 127.464 123.459 4.005 RESID 110 (R): HA 3.555 3.555 3.863 -0.308 RESID 110 (R): CA 60.426 60.426 59.250 1.176 RESID 110 (R): CB 32.183 32.183 29.594 2.589 RESID 110 (R): H 10.234 10.234 8.462 1.772 RESID 112 (P): HA 3.884 3.884 4.252 -0.368 RESID 112 (P): CA 66.532 66.532 65.464 1.068 RESID 112 (P): CB 30.909 30.909 31.614 -0.705 RESID 113 (V): N 116.720 116.720 119.996 -3.276 RESID 113 (V): HA 3.560 3.560 3.598 -0.038 RESID 113 (V): CA 66.730 66.730 66.790 -0.060 RESID 113 (V): CB 30.523 30.523 31.797 -1.274 RESID 113 (V): H 8.340 8.340 8.397 -0.057 RESID 114 (L): N 119.045 119.045 119.985 -0.940 RESID 114 (L): HA 3.658 3.658 4.242 -0.584 RESID 114 (L): CA 58.030 58.030 58.401 -0.371 RESID 114 (L): CB 38.799 38.799 41.085 -2.286 RESID 114 (L): H 6.990 6.990 8.571 -1.581 RESID 115 (V): N 120.270 120.270 115.901 4.369 RESID 115 (V): HA 3.043 3.043 3.432 -0.389 RESID 115 (V): CA 67.509 67.509 65.718 1.791 RESID 115 (V): CB 30.787 30.787 30.254 0.533 RESID 115 (V): H 7.188 7.188 7.643 -0.455 RESID 116 (A): N 121.280 121.280 123.718 -2.438 RESID 116 (A): HA 3.761 3.761 4.046 -0.285 RESID 116 (A): CA 55.857 55.857 55.141 0.716 RESID 116 (A): CB 17.868 17.868 18.443 -0.575 RESID 116 (A): H 8.649 8.649 8.131 0.518 RESID 117 (L): N 116.557 116.557 120.223 -3.666 RESID 117 (L): HA 3.768 3.768 3.855 -0.087 RESID 117 (L): CA 58.360 58.360 57.748 0.612 RESID 117 (L): CB 43.067 43.067 40.713 2.354 RESID 117 (L): H 8.048 8.048 7.628 0.420 RESID 118 (A): N 119.916 119.916 119.774 0.142 RESID 118 (A): HA 4.069 4.069 3.530 0.539 RESID 118 (A): CA 55.364 55.364 54.249 1.115 RESID 118 (A): CB 18.627 18.627 17.344 1.283 RESID 118 (A): H 7.691 7.691 6.638 1.053 RESID 119 (L): N 116.962 116.962 120.036 -3.074 RESID 119 (L): HA 3.875 3.875 4.025 -0.150 RESID 119 (L): CA 58.425 58.425 57.578 0.847 RESID 119 (L): CB 39.785 39.785 41.762 -1.977 RESID 119 (L): H 7.988 7.988 7.617 0.371 RESID 120 (I): N 123.209 123.209 119.110 4.099 RESID 120 (I): HA 4.749 4.749 3.909 0.840 RESID 120 (I): CA 64.104 64.104 64.405 -0.301 RESID 120 (I): CB 39.242 39.242 37.645 1.597 RESID 120 (I): H 8.643 8.643 8.346 0.297 RESID 121 (E): N 121.219 121.219 118.621 2.598 RESID 121 (E): HA 4.508 4.508 4.030 0.478 RESID 121 (E): CA 59.139 59.139 59.046 0.093 RESID 121 (E): CB 29.233 29.233 29.034 0.199 RESID 121 (E): H 8.680 8.680 7.793 0.887 RESID 122 (S): N 114.306 114.306 112.827 1.479 RESID 122 (S): HA 4.783 4.783 4.344 0.439 RESID 122 (S): CA 58.581 58.581 60.589 -2.008 RESID 122 (S): CB 64.656 64.656 63.877 0.779 RESID 122 (S): H 7.834 7.834 7.990 -0.156 RESID 123 (G): N 108.666 108.666 109.601 -0.935 RESID 123 (G): CA 45.080 45.080 44.572 0.508 RESID 123 (G): H 7.902 7.902 7.757 0.145 RESID 124 (M): N 123.358 123.358 120.157 3.201 RESID 124 (M): HA 4.258 4.258 4.711 -0.453 RESID 124 (M): CA 56.698 56.698 53.398 3.300 RESID 124 (M): CB 34.104 34.104 35.872 -1.768 RESID 124 (M): H 7.970 7.970 7.467 0.503 RESID 125 (K): N 125.848 125.848 123.956 1.892 RESID 125 (K): HA 4.294 4.294 4.378 -0.084 RESID 125 (K): CA 56.909 56.909 56.469 0.440 RESID 125 (K): CB 32.737 32.737 32.208 0.529 RESID 125 (K): H 8.903 8.903 8.454 0.449 RESID 126 (Y): N 124.016 124.016 127.968 -3.952 RESID 126 (Y): HA 4.060 4.060 3.947 0.113 RESID 126 (Y): CA 61.734 61.734 62.465 -0.731 RESID 126 (Y): CB 37.942 37.942 37.821 0.121 RESID 126 (Y): H 9.242 9.242 9.130 0.112 RESID 127 (E): N 119.702 119.702 117.963 1.739 RESID 127 (E): HA 3.393 3.393 3.188 0.205 RESID 127 (E): CA 60.215 60.215 59.606 0.609 RESID 127 (E): CB 28.985 28.985 28.601 0.384 RESID 127 (E): H 9.102 9.102 8.644 0.458 RESID 128 (D): N 118.661 118.661 119.206 -0.545 RESID 128 (D): HA 4.411 4.411 4.334 0.077 RESID 128 (D): CA 56.574 56.574 56.775 -0.201 RESID 128 (D): CB 40.106 40.106 40.382 -0.276 RESID 128 (D): H 6.782 6.782 8.047 -1.265 RESID 129 (A): N 125.068 125.068 122.396 2.672 RESID 129 (A): HA 4.227 4.227 3.996 0.231 RESID 129 (A): CA 55.412 55.412 55.236 0.176 RESID 129 (A): CB 18.312 18.312 18.436 -0.124 RESID 129 (A): H 8.365 8.365 8.385 -0.020 RESID 130 (I): N 115.533 115.533 119.340 -3.807 RESID 130 (I): HA 3.491 3.491 3.642 -0.151 RESID 130 (I): CA 64.116 64.116 62.810 1.306 RESID 130 (I): CB 36.786 36.786 36.260 0.526 RESID 130 (I): H 8.044 8.044 8.358 -0.314 RESID 131 (Q): N 118.503 118.503 117.876 0.627 RESID 131 (Q): HA 4.016 4.016 3.980 0.036 RESID 131 (Q): CA 58.791 58.791 58.391 0.401 RESID 131 (Q): CB 28.439 28.439 27.890 0.549 RESID 131 (Q): H 7.426 7.426 8.032 -0.606 RESID 132 (F): N 120.679 120.679 121.440 -0.761 RESID 132 (F): HA 4.323 4.323 4.258 0.065 RESID 132 (F): CA 60.175 60.175 60.398 -0.223 RESID 132 (F): CB 39.850 39.850 39.062 0.788 RESID 132 (F): H 8.416 8.416 7.784 0.632 RESID 133 (I): N 116.466 116.466 115.883 0.583 RESID 133 (I): HA 3.489 3.489 3.621 -0.132 RESID 133 (I): CA 63.997 63.997 64.023 -0.026 RESID 133 (I): CB 37.561 37.561 37.655 -0.094 RESID 133 (I): H 7.964 7.964 8.061 -0.097 RESID 134 (R): N 119.204 119.204 119.329 -0.125 RESID 134 (R): HA 4.322 4.322 4.190 0.132 RESID 134 (R): CA 59.160 59.160 58.349 0.811 RESID 134 (R): CB 30.212 30.212 30.662 -0.450 RESID 134 (R): H 8.449 8.449 8.347 0.102 RESID 135 (Q): N 117.511 117.511 118.381 -0.870 RESID 135 (Q): HA 4.037 4.037 4.156 -0.119 RESID 135 (Q): CA 58.337 58.337 58.173 0.164 RESID 135 (Q): CB 28.439 28.439 28.476 -0.037 RESID 135 (Q): H 7.829 7.829 8.062 -0.233 RESID 136 (K): N 116.364 116.364 117.238 -0.874 RESID 136 (K): HA 4.294 4.294 3.968 0.326 RESID 136 (K): CA 56.209 56.209 58.054 -1.845 RESID 136 (K): CB 32.979 32.979 32.393 0.586 RESID 136 (K): H 7.280 7.280 7.873 -0.593 RESID 139 (G): CA 44.845 44.845 45.715 -0.870 RESID 140 (A): N 121.841 121.841 122.208 -0.367 RESID 140 (A): HA 4.356 4.356 4.178 0.178 RESID 140 (A): CA 53.327 53.327 53.487 -0.160 RESID 140 (A): CB 19.574 19.574 19.345 0.229 RESID 140 (A): H 7.553 7.553 8.038 -0.485 RESID 141 (I): N 113.228 113.228 115.988 -2.760 RESID 141 (I): HA 3.338 3.338 4.285 -0.947 RESID 141 (I): CA 65.889 65.889 59.215 6.674 RESID 141 (I): CB 34.188 34.188 38.444 -4.256 RESID 141 (I): H 8.744 8.744 8.120 0.624 RESID 142 (N): N 126.808 126.808 117.988 8.820 RESID 142 (N): HA 4.723 4.723 4.556 0.167 RESID 142 (N): CA 52.083 52.083 55.391 -3.308 RESID 142 (N): CB 37.930 37.930 38.930 -1.000 RESID 142 (N): H 8.538 8.538 8.065 0.473 RESID 144 (K): HA 4.167 4.167 4.005 0.162 RESID 145 (Q): N 120.931 120.931 118.846 2.085 RESID 145 (Q): HA 3.735 3.735 4.038 -0.303 RESID 145 (Q): CA 58.835 58.835 58.414 0.421 RESID 145 (Q): CB 27.803 27.803 27.736 0.067 RESID 145 (Q): H 8.737 8.737 8.352 0.385 RESID 146 (L): N 122.433 122.433 120.418 2.015 RESID 146 (L): HA 3.975 3.975 4.160 -0.185 RESID 146 (L): CA 59.013 59.013 58.632 0.381 RESID 146 (L): CB 41.796 41.796 41.970 -0.174 RESID 146 (L): H 8.917 8.917 8.206 0.711 RESID 147 (T): N 115.378 115.378 112.856 2.522 RESID 147 (T): HA 3.936 3.936 3.850 0.086 RESID 147 (T): CA 66.512 66.512 66.156 0.356 RESID 147 (T): CB 68.865 68.865 68.617 0.248 RESID 147 (T): H 7.948 7.948 7.889 0.059 RESID 148 (Y): N 120.402 120.402 123.205 -2.803 RESID 148 (Y): HA 4.082 4.082 4.126 -0.044 RESID 148 (Y): CA 61.195 61.195 61.255 -0.060 RESID 148 (Y): CB 37.977 37.977 38.221 -0.244 RESID 148 (Y): H 7.366 7.366 8.422 -1.056 RESID 149 (L): N 119.957 119.957 118.884 1.073 RESID 149 (L): HA 3.728 3.728 3.342 0.386 RESID 149 (L): CA 57.541 57.541 56.575 0.966 RESID 149 (L): CB 42.563 42.563 40.508 2.055 RESID 149 (L): H 7.968 7.968 7.456 0.512 RESID 150 (E): N 120.132 120.132 117.401 2.731 RESID 150 (E): HA 2.383 2.383 3.557 -1.174 RESID 150 (E): CA 58.462 58.462 58.644 -0.182 RESID 150 (E): CB 29.581 29.581 29.619 -0.038 RESID 150 (E): H 8.305 8.305 7.410 0.895 RESID 151 (K): N 114.600 114.600 115.972 -1.372 RESID 151 (K): HA 4.071 4.071 4.227 -0.156 RESID 151 (K): CA 55.632 55.632 56.924 -1.292 RESID 151 (K): CB 32.947 32.947 33.668 -0.721 RESID 151 (K): H 7.106 7.106 7.492 -0.386 RESID 152 (Y): N 123.664 123.664 121.408 2.256 RESID 152 (Y): HA 3.775 3.775 4.140 -0.365 RESID 152 (Y): CA 59.659 59.659 58.897 0.762 RESID 152 (Y): CB 38.245 38.245 38.872 -0.627 RESID 152 (Y): H 7.187 7.187 7.505 -0.318 RESID 153 (R): N 130.321 130.321 125.766 4.555 RESID 153 (R): HA 4.765 4.765 4.554 0.211 RESID 153 (R): CA 51.513 51.513 52.006 -0.493 RESID 153 (R): CB 30.180 30.180 31.911 -1.731 RESID 153 (R): H 7.760 7.760 7.806 -0.046 RESID 154 (P): HA 4.640 4.640 4.672 -0.032 RESID 154 (P): CA 62.055 62.055 62.855 -0.799 RESID 154 (P): CB 33.603 33.603 31.946 1.657 RESID 155 (K): N 122.066 122.066 123.358 -1.292 RESID 155 (K): HA 4.438 4.438 4.239 0.199 RESID 155 (K): CA 55.923 55.923 56.637 -0.714 RESID 155 (K): CB 33.443 33.443 32.390 1.053 RESID 155 (K): H 9.586 9.586 8.419 1.167 RESID 156 (Q): N 117.702 117.702 113.783 3.919 RESID 156 (Q): HA 4.366 4.366 4.065 0.301 RESID 156 (Q): CA 56.549 56.549 56.933 -0.384 RESID 156 (Q): CB 26.728 26.728 25.909 0.819 RESID 156 (Q): H 8.334 8.334 8.281 0.053 RESID 157 (R): N 117.466 117.466 117.794 -0.328 RESID 157 (R): HA 4.155 4.155 4.104 0.051 RESID 157 (R): CA 58.022 58.022 58.523 -0.501 RESID 157 (R): CB 30.769 30.769 30.779 -0.010 RESID 157 (R): H 8.983 8.983 7.984 0.999 RESID 158 (L): N 117.973 117.973 120.929 -2.956 RESID 158 (L): HA 4.629 4.629 4.574 0.055 RESID 158 (L): CA 53.469 53.469 54.230 -0.761 RESID 158 (L): CB 41.505 41.505 40.926 0.579 RESID 158 (L): H 8.123 8.123 7.697 0.426 RESID 161 (K): HA 4.113 4.113 4.472 -0.359 RESID 161 (K): CA 56.487 56.487 54.059 2.428 RESID 161 (K): CB 33.174 33.174 35.169 -1.994 RESID 161 (K): H 7.856 7.856 8.510 -0.654 N HA C CA CB H RESID 8 (A): -1.343 -0.239 ----- 1.190 -0.500 0.001 RESID 9 (P): ----- 0.344 ----- 0.273 -0.097 ----- RESID 10 (V): -0.743 -0.044 ----- -0.241 -0.011 0.127 RESID 11 (E): 0.549 0.010 ----- -0.172 0.642 -0.047 RESID 12 (V): -0.562 -0.249 ----- 1.502 1.017 0.204 RESID 13 (S): -1.815 0.457 ----- -1.947 1.175 0.298 RESID 14 (Y): -3.362 -0.027 ----- 0.516 1.597 -0.713 RESID 15 (K): 6.203 -0.458 ----- -0.013 -1.960 0.737 RESID 16 (H): 4.462 -0.255 ----- 1.518 0.301 0.757 RESID 17 (M): 5.518 -2.516 ----- -0.463 -0.941 0.634 RESID 18 (R): 1.309 -0.528 ----- 0.387 -0.279 -2.740 RESID 19 (F): -0.791 0.788 ----- -0.301 -0.313 -0.150 RESID 20 (L): 1.354 -0.110 ----- -1.209 2.121 -0.622 RESID 21 (I): 3.336 -0.138 ----- 1.698 1.299 0.240 RESID 25 (P): ----- -0.141 ----- -2.229 0.338 ----- RESID 26 (T): 14.476 ----- ----- ----- ----- -1.376 RESID 28 (A): ----- 0.126 ----- 0.198 0.300 ----- RESID 29 (T): -7.293 0.598 ----- -1.491 -0.921 0.056 RESID 30 (L): 5.047 0.103 ----- 1.877 1.694 -0.785 RESID 31 (S): -2.879 ----- ----- ----- ----- -0.749 RESID 32 (T): -0.154 -0.040 ----- -0.043 -0.063 -0.744 RESID 33 (F): 1.502 0.340 ----- -0.343 0.938 -0.289 RESID 34 (I): -0.036 -0.327 ----- 1.421 -5.956 0.710 RESID 35 (E): 0.088 -0.026 ----- 0.069 0.351 -0.218 RESID 36 (D): 0.551 0.069 ----- 0.692 -0.610 -0.239 RESID 37 (L): 2.687 -0.493 ----- 0.812 -1.369 0.418 RESID 38 (K): -2.053 -0.049 ----- -0.078 -0.490 0.145 RESID 39 (K): 4.310 0.049 ----- 0.649 0.319 -0.103 RESID 40 (Y): -4.674 -0.009 ----- 0.408 1.247 -0.319 RESID 41 (G): 4.468 ----- ----- 1.708 ----- 0.377 RESID 42 (A): 0.548 0.260 ----- -0.412 -0.034 0.572 RESID 43 (T): -5.594 0.045 ----- -0.139 0.479 -0.439 RESID 44 (T): 1.361 0.356 ----- 0.094 0.158 0.253 RESID 45 (V): 3.231 0.086 ----- 0.941 2.652 0.393 RESID 46 (V): 7.409 -0.011 ----- -0.984 2.424 0.395 RESID 47 (R): 10.824 0.223 ----- -1.251 0.801 1.132 RESID 49 (C): ----- -0.819 ----- -1.076 12.282 ----- RESID 50 (E): -6.538 -0.228 ----- -0.159 1.762 0.183 RESID 51 (V): 5.213 -0.809 ----- 1.401 -0.383 0.340 RESID 52 (T): 4.305 0.176 ----- 0.007 0.803 0.768 RESID 53 (Y): -1.268 -0.040 ----- -0.968 0.194 -0.312 RESID 54 (D): -0.130 -0.024 ----- -0.434 -0.525 0.731 RESID 55 (K): -0.500 0.075 ----- 0.568 1.211 0.191 RESID 56 (T): 2.123 -0.512 ----- 5.374 -1.640 0.065 RESID 57 (P): ----- -0.218 ----- 0.528 0.217 ----- RESID 58 (L): -0.698 -0.176 ----- 1.636 -0.068 -0.992 RESID 59 (E): 0.202 0.322 ----- -0.237 -0.190 -0.909 RESID 60 (K): 1.122 -0.150 ----- 1.183 -0.033 0.403 RESID 61 (D): 1.554 0.261 ----- -0.567 1.080 -0.391 RESID 62 (G): -1.900 ----- ----- 0.156 ----- 0.186 RESID 63 (I): 3.108 0.149 ----- -0.563 -0.806 0.130 RESID 64 (T): 0.792 0.021 ----- 0.512 1.124 -0.497 RESID 65 (V): 0.958 1.021 ----- -1.139 0.999 0.239 RESID 66 (V): 0.973 -0.018 ----- -0.581 2.177 1.071 RESID 67 (D): 2.476 0.621 ----- 2.194 1.712 0.892 RESID 68 (W): 4.079 0.588 ----- -2.560 -2.668 0.680 RESID 69 (P): ----- -0.516 ----- -0.184 1.212 ----- RESID 70 (F): -6.178 0.322 ----- -1.685 0.225 -1.235 RESID 71 (D): -0.676 -0.298 ----- 0.448 0.249 0.617 RESID 73 (G): ----- ----- ----- ----- ----- 1.174 RESID 74 (A): -1.742 -0.100 ----- 1.080 0.196 -0.430 RESID 75 (P): ----- ----- ----- ----- 0.867 ----- RESID 79 (K): -0.539 -0.551 ----- 1.628 -0.494 0.198 RESID 80 (V): -2.305 -0.377 ----- 1.113 0.584 -1.792 RESID 81 (V): 0.966 -0.411 ----- 2.138 0.424 0.143 RESID 82 (E): -1.766 -0.001 ----- -0.045 0.229 0.103 RESID 83 (D): 1.469 -0.028 ----- 0.898 -1.050 0.341 RESID 84 (W): 2.186 0.747 ----- -0.833 0.100 1.003 RESID 85 (L): 1.224 -0.331 ----- 0.744 1.049 0.699 RESID 86 (S): -1.367 -0.028 ----- 0.380 0.085 -0.028 RESID 87 (L): 2.336 0.074 ----- 0.800 0.958 -0.013 RESID 88 (V): 1.473 -0.632 ----- -0.108 -0.596 0.667 RESID 89 (K): -1.852 -0.327 ----- 0.462 0.350 -0.849 RESID 90 (A): -2.512 -0.176 ----- 1.167 -1.300 -0.374 RESID 91 (K): -2.705 -0.007 ----- -1.386 -1.854 0.070 RESID 92 (F): -5.496 0.212 ----- -0.616 -1.568 -0.973 RESID 93 (C): -1.396 0.595 ----- 2.356 0.296 0.406 RESID 94 (E): -1.235 -0.203 ----- 1.561 -0.198 -0.110 RESID 95 (A): -1.758 0.128 ----- 0.086 -2.557 0.179 RESID 96 (P): ----- 0.407 ----- 0.555 1.073 ----- RESID 97 (G): -0.185 ----- ----- -0.241 ----- 0.865 RESID 98 (S): 1.310 0.277 ----- -1.127 0.239 0.031 RESID 99 (C): -1.576 0.396 ----- -1.930 -1.410 -0.474 RESID 100 (V): 10.545 0.020 ----- 1.619 2.348 0.339 RESID 101 (A): 0.004 0.958 ----- -1.458 1.872 0.688 RESID 102 (V): 1.402 0.933 ----- -1.020 -0.686 0.533 RESID 103 (H): -4.311 -0.034 ----- -1.480 2.723 0.190 RESID 104 (C): -7.181 -0.073 ----- -1.335 2.648 0.160 RESID 105 (V): 3.266 0.065 ----- 3.630 -0.954 0.165 RESID 106 (A): 1.408 0.575 ----- -1.547 1.333 1.518 RESID 107 (G): 4.172 ----- ----- 1.988 ----- 0.247 RESID 108 (L): -5.597 0.664 ----- 0.554 4.135 -0.768 RESID 109 (G): 4.215 ----- ----- -0.132 ----- 1.840 RESID 110 (R): 4.005 -0.308 ----- 1.176 2.589 1.772 RESID 112 (P): ----- -0.368 ----- 1.068 -0.705 ----- RESID 113 (V): -3.276 -0.038 ----- -0.060 -1.274 -0.057 RESID 114 (L): -0.940 -0.584 ----- -0.371 -2.286 -1.581 RESID 115 (V): 4.369 -0.389 ----- 1.791 0.533 -0.455 RESID 116 (A): -2.438 -0.285 ----- 0.716 -0.575 0.518 RESID 117 (L): -3.666 -0.087 ----- 0.612 2.354 0.420 RESID 118 (A): 0.142 0.539 ----- 1.115 1.283 1.053 RESID 119 (L): -3.074 -0.150 ----- 0.847 -1.977 0.371 RESID 120 (I): 4.099 0.840 ----- -0.301 1.597 0.297 RESID 121 (E): 2.598 0.478 ----- 0.093 0.199 0.887 RESID 122 (S): 1.479 0.439 ----- -2.008 0.779 -0.156 RESID 123 (G): -0.935 ----- ----- 0.508 ----- 0.145 RESID 124 (M): 3.201 -0.453 ----- 3.300 -1.768 0.503 RESID 125 (K): 1.892 -0.084 ----- 0.440 0.529 0.449 RESID 126 (Y): -3.952 0.113 ----- -0.731 0.121 0.112 RESID 127 (E): 1.739 0.205 ----- 0.609 0.384 0.458 RESID 128 (D): -0.545 0.077 ----- -0.201 -0.276 -1.265 RESID 129 (A): 2.672 0.231 ----- 0.176 -0.124 -0.020 RESID 130 (I): -3.807 -0.151 ----- 1.306 0.526 -0.314 RESID 131 (Q): 0.627 0.036 ----- 0.401 0.549 -0.606 RESID 132 (F): -0.761 0.065 ----- -0.223 0.788 0.632 RESID 133 (I): 0.583 -0.132 ----- -0.026 -0.094 -0.097 RESID 134 (R): -0.125 0.132 ----- 0.811 -0.450 0.102 RESID 135 (Q): -0.870 -0.119 ----- 0.164 -0.037 -0.233 RESID 136 (K): -0.874 0.326 ----- -1.845 0.586 -0.593 RESID 139 (G): ----- ----- ----- -0.870 ----- ----- RESID 140 (A): -0.367 0.178 ----- -0.160 0.229 -0.485 RESID 141 (I): -2.760 -0.947 ----- 6.674 -4.256 0.624 RESID 142 (N): 8.820 0.167 ----- -3.308 -1.000 0.473 RESID 144 (K): ----- 0.162 ----- ----- ----- ----- RESID 145 (Q): 2.085 -0.303 ----- 0.421 0.067 0.385 RESID 146 (L): 2.015 -0.185 ----- 0.381 -0.174 0.711 RESID 147 (T): 2.522 0.086 ----- 0.356 0.248 0.059 RESID 148 (Y): -2.803 -0.044 ----- -0.060 -0.244 -1.056 RESID 149 (L): 1.073 0.386 ----- 0.966 2.055 0.512 RESID 150 (E): 2.731 -1.174 ----- -0.182 -0.038 0.895 RESID 151 (K): -1.372 -0.156 ----- -1.292 -0.721 -0.386 RESID 152 (Y): 2.256 -0.365 ----- 0.762 -0.627 -0.318 RESID 153 (R): 4.555 0.211 ----- -0.493 -1.731 -0.046 RESID 154 (P): ----- -0.032 ----- -0.799 1.657 ----- RESID 155 (K): -1.292 0.199 ----- -0.714 1.053 1.167 RESID 156 (Q): 3.919 0.301 ----- -0.384 0.819 0.053 RESID 157 (R): -0.328 0.051 ----- -0.501 -0.010 0.999 RESID 158 (L): -2.956 0.055 ----- -0.761 0.579 0.426 RESID 161 (K): ----- -0.359 ----- 2.428 -1.994 -0.654 DATA CS_STAT_INFO N RMS: 3.539 ppm Count: 125 Average Difference: -0.557 +/- 3.509 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 145 Average Difference: -0.045 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 135 Average Difference: -0.220 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 129 Average Difference: -0.253 +/- 1.732 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 127 Average Difference: -0.091 +/- 0.692 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.502 -0.155 RESID 7 (P): CA 62.538 62.538 62.692 -0.154 RESID 7 (P): CB 31.792 31.792 32.922 -1.131 RESID 8 (A): N 126.708 126.708 126.923 -0.215 RESID 8 (A): HA 4.611 4.611 4.798 -0.187 RESID 8 (A): CA 50.308 50.308 49.510 0.798 RESID 8 (A): CB 18.205 18.205 18.957 -0.753 RESID 8 (A): H 8.399 8.399 8.225 0.174 RESID 9 (P): HA 4.651 4.651 4.132 0.519 RESID 9 (P): CA 62.583 62.583 62.154 0.429 RESID 9 (P): CB 32.511 32.511 32.612 -0.101 RESID 10 (V): N 118.581 118.581 119.646 -1.065 RESID 10 (V): HA 4.301 4.301 4.310 -0.009 RESID 10 (V): CA 60.833 60.833 61.065 -0.232 RESID 10 (V): CB 34.677 34.677 34.104 0.573 RESID 10 (V): H 8.025 8.025 7.878 0.147 RESID 11 (E): N 129.673 129.673 129.345 0.328 RESID 11 (E): HA 5.085 5.085 4.987 0.098 RESID 11 (E): CA 54.747 54.747 55.363 -0.616 RESID 11 (E): CB 32.129 32.129 31.166 0.963 RESID 11 (E): H 8.723 8.723 8.798 -0.075 RESID 12 (V): N 127.093 127.093 128.986 -1.893 RESID 12 (V): HA 4.283 4.283 4.491 -0.208 RESID 12 (V): CA 61.596 61.596 59.765 1.831 RESID 12 (V): CB 34.546 34.546 33.428 1.118 RESID 12 (V): H 9.247 9.247 8.836 0.411 RESID 13 (S): N 123.385 123.385 125.175 -1.790 RESID 13 (S): HA 5.302 5.302 4.866 0.436 RESID 13 (S): CA 56.409 56.409 57.906 -1.497 RESID 13 (S): CB 64.981 64.981 63.502 1.480 RESID 13 (S): H 9.001 9.001 8.618 0.383 RESID 14 (Y): N 124.413 124.413 127.439 -3.026 RESID 14 (Y): HA 4.537 4.537 4.613 -0.076 RESID 14 (Y): CA 58.233 58.233 57.519 0.714 RESID 14 (Y): CB 41.579 41.579 40.244 1.335 RESID 14 (Y): H 8.347 8.347 9.025 -0.678 RESID 15 (K): N 125.130 125.130 119.476 5.654 RESID 15 (K): HA 3.399 3.399 3.957 -0.558 RESID 15 (K): CA 58.374 58.374 58.482 -0.108 RESID 15 (K): CB 29.894 29.894 32.205 -2.311 RESID 15 (K): H 8.820 8.820 7.955 0.865 RESID 16 (H): N 121.278 121.278 117.919 3.359 RESID 16 (H): HA 4.450 4.450 4.694 -0.244 RESID 16 (H): CA 56.738 56.738 55.241 1.497 RESID 16 (H): CB 30.229 30.229 29.870 0.359 RESID 16 (H): H 8.784 8.784 8.149 0.635 RESID 17 (M): N 120.113 120.113 115.455 4.658 RESID 17 (M): HA 2.326 2.326 4.776 -2.450 RESID 17 (M): CA 54.714 54.714 55.087 -0.373 RESID 17 (M): CB 34.848 34.848 35.895 -1.047 RESID 17 (M): H 8.106 8.106 7.381 0.725 RESID 18 (R): N 121.252 121.252 121.006 0.246 RESID 18 (R): HA 4.839 4.839 5.379 -0.540 RESID 18 (R): CA 56.794 56.794 56.506 0.288 RESID 18 (R): CB 33.816 33.816 33.392 0.425 RESID 18 (R): H 5.904 5.904 8.630 -2.726 RESID 19 (F): N 121.195 121.195 122.885 -1.690 RESID 19 (F): HA 6.000 6.000 5.513 0.487 RESID 19 (F): CA 55.618 55.618 55.211 0.407 RESID 19 (F): CB 43.616 43.616 43.126 0.490 RESID 19 (F): H 9.178 9.178 9.336 -0.158 RESID 20 (L): N 123.804 123.804 121.694 2.110 RESID 20 (L): HA 5.110 5.110 5.134 -0.024 RESID 20 (L): CA 52.568 52.568 54.105 -1.537 RESID 20 (L): CB 46.883 46.883 44.724 2.159 RESID 20 (L): H 8.601 8.601 9.335 -0.734 RESID 21 (I): N 126.661 126.661 123.191 3.470 RESID 21 (I): HA 5.131 5.131 5.308 -0.177 RESID 21 (I): CA 60.828 60.828 58.999 1.829 RESID 21 (I): CB 38.209 38.209 37.548 0.661 RESID 21 (I): H 9.323 9.323 9.234 0.089 RESID 25 (P): HA 4.329 4.329 4.526 -0.197 RESID 25 (P): CA 61.818 61.818 64.011 -2.193 RESID 25 (P): CB 32.524 32.524 30.447 2.078 RESID 26 (T): N 131.812 131.812 115.748 16.064 RESID 26 (T): H 6.781 6.781 8.067 -1.286 RESID 28 (A): HA 4.344 4.344 4.363 -0.019 RESID 28 (A): CA 54.021 54.021 53.494 0.527 RESID 28 (A): CB 19.183 19.183 19.030 0.152 RESID 29 (T): N 104.375 104.375 111.005 -6.630 RESID 29 (T): HA 4.847 4.847 4.420 0.427 RESID 29 (T): CA 60.370 60.370 61.847 -1.477 RESID 29 (T): CB 69.135 69.135 71.062 -1.927 RESID 29 (T): H 7.642 7.642 7.624 0.018 RESID 30 (L): N 124.383 124.383 121.246 3.137 RESID 30 (L): HA 4.013 4.013 3.954 0.059 RESID 30 (L): CA 57.711 57.711 57.472 0.239 RESID 30 (L): CB 42.354 42.354 40.421 1.933 RESID 30 (L): H 7.356 7.356 8.165 -0.809 RESID 31 (S): N 111.792 111.792 115.201 -3.409 RESID 31 (S): H 6.915 6.915 8.372 -1.457 RESID 32 (T): N 116.374 116.374 118.754 -2.380 RESID 32 (T): HA 4.109 4.109 4.036 0.073 RESID 32 (T): CA 65.142 65.142 65.958 -0.816 RESID 32 (T): CB 68.628 68.628 68.804 -0.176 RESID 32 (T): H 7.589 7.589 7.880 -0.291 RESID 33 (F): N 124.790 124.790 123.719 1.071 RESID 33 (F): HA 4.475 4.475 4.296 0.179 RESID 33 (F): CA 61.050 61.050 60.606 0.444 RESID 33 (F): CB 39.839 39.839 38.439 1.400 RESID 33 (F): H 7.644 7.644 7.830 -0.186 RESID 34 (I): N 117.776 117.776 118.634 -0.858 RESID 34 (I): HA 3.347 3.347 2.974 0.373 RESID 34 (I): CA 67.022 67.022 65.224 1.798 RESID 34 (I): CB 31.646 31.646 37.416 -5.771 RESID 34 (I): H 8.535 8.535 8.713 -0.178 RESID 35 (E): N 119.202 119.202 118.947 0.255 RESID 35 (E): HA 3.927 3.927 3.900 0.027 RESID 35 (E): CA 59.746 59.746 59.617 0.129 RESID 35 (E): CB 29.375 29.375 28.992 0.383 RESID 35 (E): H 7.512 7.512 7.482 0.030 RESID 36 (D): N 121.117 121.117 120.515 0.602 RESID 36 (D): HA 4.554 4.554 4.501 0.053 RESID 36 (D): CA 57.938 57.938 57.311 0.627 RESID 36 (D): CB 40.119 40.119 40.806 -0.687 RESID 36 (D): H 8.049 8.049 7.870 0.179 RESID 37 (L): N 119.257 119.257 116.362 2.895 RESID 37 (L): HA 3.753 3.753 4.260 -0.507 RESID 37 (L): CA 58.503 58.503 57.736 0.767 RESID 37 (L): CB 39.960 39.960 41.187 -1.227 RESID 37 (L): H 8.016 8.016 7.508 0.508 RESID 38 (K): N 117.743 117.743 119.860 -2.117 RESID 38 (K): HA 4.098 4.098 4.110 -0.012 RESID 38 (K): CA 59.304 59.304 59.367 -0.063 RESID 38 (K): CB 32.268 32.268 32.719 -0.452 RESID 38 (K): H 8.336 8.336 7.923 0.413 RESID 39 (K): N 122.164 122.164 117.923 4.241 RESID 39 (K): HA 4.156 4.156 4.100 0.056 RESID 39 (K): CA 59.433 59.433 58.783 0.650 RESID 39 (K): CB 32.411 32.411 32.102 0.309 RESID 39 (K): H 8.113 8.113 8.201 -0.088 RESID 40 (Y): N 114.347 114.347 119.019 -4.672 RESID 40 (Y): HA 4.395 4.395 4.351 0.044 RESID 40 (Y): CA 59.650 59.650 59.650 0.000 RESID 40 (Y): CB 39.696 39.696 38.232 1.464 RESID 40 (Y): H 7.626 7.626 7.910 -0.284 RESID 41 (G): N 109.921 109.921 105.040 4.881 RESID 41 (G): CA 46.766 46.766 45.174 1.592 RESID 41 (G): H 7.878 7.878 7.276 0.602 RESID 42 (A): N 123.757 123.757 122.954 0.803 RESID 42 (A): HA 5.158 5.158 5.043 0.116 RESID 42 (A): CA 51.138 51.138 50.811 0.327 RESID 42 (A): CB 19.909 19.909 21.001 -1.092 RESID 42 (A): H 8.544 8.544 8.329 0.215 RESID 43 (T): N 109.574 109.574 114.696 -5.122 RESID 43 (T): HA 4.479 4.479 4.402 0.077 RESID 43 (T): CA 61.144 61.144 61.549 -0.405 RESID 43 (T): CB 69.180 69.180 68.262 0.918 RESID 43 (T): H 7.969 7.969 8.390 -0.421 RESID 44 (T): N 118.101 118.101 117.172 0.929 RESID 44 (T): HA 5.226 5.226 4.948 0.278 RESID 44 (T): CA 62.061 62.061 61.553 0.508 RESID 44 (T): CB 72.595 72.595 72.233 0.362 RESID 44 (T): H 7.458 7.458 7.555 -0.097 RESID 45 (V): N 127.571 127.571 124.530 3.041 RESID 45 (V): HA 4.702 4.702 4.571 0.131 RESID 45 (V): CA 60.504 60.504 59.818 0.686 RESID 45 (V): CB 35.182 35.182 32.621 2.561 RESID 45 (V): H 9.398 9.398 9.010 0.388 RESID 46 (V): N 129.011 129.011 121.917 7.094 RESID 46 (V): HA 4.330 4.330 4.336 -0.006 RESID 46 (V): CA 61.517 61.517 62.487 -0.970 RESID 46 (V): CB 32.232 32.232 29.828 2.404 RESID 46 (V): H 9.342 9.342 9.003 0.339 RESID 47 (R): N 129.852 129.852 119.486 10.366 RESID 47 (R): HA 4.295 4.295 4.071 0.224 RESID 47 (R): CA 56.019 56.019 56.980 -0.961 RESID 47 (R): CB 30.817 30.817 30.084 0.733 RESID 47 (R): H 9.037 9.037 7.890 1.147 RESID 49 (C): HA 3.934 3.934 4.741 -0.807 RESID 49 (C): CA 55.688 55.688 56.949 -1.261 RESID 49 (C): CB 41.121 41.121 28.849 12.272 RESID 50 (E): N 114.931 114.931 121.474 -6.543 RESID 50 (E): HA 4.086 4.086 4.256 -0.170 RESID 50 (E): CA 56.300 56.300 56.252 0.048 RESID 50 (E): CB 29.445 29.445 28.218 1.227 RESID 50 (E): H 8.669 8.669 8.479 0.190 RESID 51 (V): N 122.453 122.453 118.372 4.081 RESID 51 (V): HA 3.421 3.421 4.113 -0.692 RESID 51 (V): CA 64.120 64.120 62.668 1.452 RESID 51 (V): CB 32.030 32.030 32.015 0.015 RESID 51 (V): H 8.356 8.356 7.822 0.534 RESID 52 (T): N 118.382 118.382 113.494 4.888 RESID 52 (T): HA 4.525 4.525 4.311 0.214 RESID 52 (T): CA 61.197 61.197 61.143 0.054 RESID 52 (T): CB 69.429 69.429 68.670 0.759 RESID 52 (T): H 8.936 8.936 7.926 1.010 RESID 53 (Y): N 116.747 116.747 118.386 -1.639 RESID 53 (Y): HA 4.762 4.762 4.787 -0.025 RESID 53 (Y): CA 55.653 55.653 56.609 -0.956 RESID 53 (Y): CB 39.833 39.833 39.847 -0.014 RESID 53 (Y): H 7.040 7.040 7.317 -0.277 RESID 54 (D): N 123.720 123.720 123.516 0.204 RESID 54 (D): HA 4.508 4.508 4.548 -0.040 RESID 54 (D): CA 53.571 53.571 53.949 -0.378 RESID 54 (D): CB 41.364 41.364 42.163 -0.799 RESID 54 (D): H 9.280 9.280 8.504 0.776 RESID 55 (K): N 121.455 121.455 121.870 -0.415 RESID 55 (K): HA 4.519 4.519 4.470 0.049 RESID 55 (K): CA 56.944 56.944 57.267 -0.323 RESID 55 (K): CB 32.940 32.940 31.991 0.949 RESID 55 (K): H 8.497 8.497 8.370 0.127 RESID 56 (T): N 120.743 120.743 117.633 3.110 RESID 56 (T): HA 4.120 4.120 4.669 -0.549 RESID 56 (T): CA 68.652 68.652 62.683 5.969 RESID 56 (T): CB 66.508 66.508 68.757 -2.249 RESID 56 (T): H 8.701 8.701 8.526 0.175 RESID 57 (P): HA 4.291 4.291 4.459 -0.168 RESID 57 (P): CA 65.833 65.833 65.475 0.358 RESID 57 (P): CB 31.390 31.390 31.140 0.251 RESID 58 (L): N 116.313 116.313 117.454 -1.141 RESID 58 (L): HA 4.054 4.054 4.194 -0.140 RESID 58 (L): CA 59.142 59.142 57.523 1.619 RESID 58 (L): CB 40.354 40.354 40.294 0.060 RESID 58 (L): H 7.170 7.170 8.193 -1.023 RESID 59 (E): N 120.470 120.470 120.364 0.106 RESID 59 (E): HA 4.391 4.391 4.066 0.325 RESID 59 (E): CA 59.104 59.104 59.370 -0.266 RESID 59 (E): CB 29.326 29.326 29.490 -0.164 RESID 59 (E): H 7.794 7.794 8.661 -0.867 RESID 60 (K): N 119.911 119.911 118.851 1.060 RESID 60 (K): HA 4.108 4.108 4.256 -0.148 RESID 60 (K): CA 58.555 58.555 57.440 1.115 RESID 60 (K): CB 32.063 32.063 32.112 -0.049 RESID 60 (K): H 8.246 8.246 7.907 0.339 RESID 61 (D): N 119.142 119.142 117.468 1.674 RESID 61 (D): HA 4.970 4.970 4.700 0.270 RESID 61 (D): CA 53.779 53.779 54.095 -0.316 RESID 61 (D): CB 41.887 41.887 40.722 1.165 RESID 61 (D): H 7.235 7.235 7.568 -0.333 RESID 62 (G): N 105.820 105.820 107.725 -1.905 RESID 62 (G): CA 46.042 46.042 45.930 0.112 RESID 62 (G): H 7.742 7.742 7.533 0.209 RESID 63 (I): N 123.074 123.074 119.688 3.386 RESID 63 (I): HA 4.338 4.338 4.182 0.156 RESID 63 (I): CA 59.530 59.530 60.262 -0.732 RESID 63 (I): CB 38.518 38.518 39.322 -0.804 RESID 63 (I): H 7.870 7.870 7.832 0.038 RESID 64 (T): N 123.510 123.510 123.819 -0.309 RESID 64 (T): HA 4.316 4.316 4.265 0.051 RESID 64 (T): CA 63.015 63.015 62.862 0.153 RESID 64 (T): CB 70.376 70.376 69.269 1.107 RESID 64 (T): H 8.200 8.200 8.730 -0.530 RESID 65 (V): N 128.299 128.299 128.385 -0.086 RESID 65 (V): HA 5.048 5.048 4.064 0.984 RESID 65 (V): CA 61.047 61.047 61.790 -0.743 RESID 65 (V): CB 33.117 33.117 32.261 0.855 RESID 65 (V): H 8.919 8.919 8.661 0.258 RESID 66 (V): N 129.962 129.962 130.466 -0.504 RESID 66 (V): HA 3.927 3.927 4.106 -0.179 RESID 66 (V): CA 60.683 60.683 60.776 -0.093 RESID 66 (V): CB 33.620 33.620 30.867 2.753 RESID 66 (V): H 9.145 9.145 7.967 1.178 RESID 67 (D): N 126.437 126.437 123.796 2.641 RESID 67 (D): HA 5.319 5.319 4.798 0.521 RESID 67 (D): CA 54.170 54.170 52.085 2.085 RESID 67 (D): CB 43.071 43.071 41.120 1.951 RESID 67 (D): H 8.099 8.099 7.253 0.846 RESID 68 (W): N 125.863 125.863 121.395 4.468 RESID 68 (W): HA 5.540 5.540 4.784 0.756 RESID 68 (W): CA 51.631 51.631 54.311 -2.680 RESID 68 (W): CB 30.303 30.303 31.988 -1.685 RESID 68 (W): H 8.305 8.305 7.671 0.634 RESID 69 (P): HA 3.985 3.985 4.449 -0.464 RESID 69 (P): CA 62.943 62.943 63.011 -0.068 RESID 69 (P): CB 31.544 31.544 30.147 1.397 RESID 70 (F): N 113.153 113.153 118.625 -5.472 RESID 70 (F): HA 4.760 4.760 4.453 0.307 RESID 70 (F): CA 56.067 56.067 58.281 -2.214 RESID 70 (F): CB 39.334 39.334 39.398 -0.064 RESID 70 (F): H 7.237 7.237 8.423 -1.186 RESID 71 (D): N 120.632 120.632 121.399 -0.767 RESID 71 (D): HA 4.282 4.282 4.633 -0.351 RESID 71 (D): CA 55.907 55.907 54.301 1.606 RESID 71 (D): CB 41.099 41.099 39.835 1.264 RESID 71 (D): H 8.514 8.514 8.029 0.485 RESID 73 (G): H 8.510 8.510 8.380 0.130 RESID 74 (A): N 123.138 123.138 122.509 0.629 RESID 74 (A): HA 4.840 4.840 4.077 0.763 RESID 74 (A): CA 50.106 50.106 51.770 -1.665 RESID 74 (A): CB 20.264 20.264 17.818 2.446 RESID 74 (A): H 7.833 7.833 8.198 -0.365 RESID 75 (P): CB 31.456 31.456 31.276 0.180 RESID 79 (K): N 119.944 119.944 118.441 1.503 RESID 79 (K): HA 3.940 3.940 4.225 -0.285 RESID 79 (K): CA 58.824 58.824 57.960 0.864 RESID 79 (K): CB 32.310 32.310 32.857 -0.547 RESID 79 (K): H 8.425 8.425 8.240 0.185 RESID 80 (V): N 116.231 116.231 117.289 -1.058 RESID 80 (V): HA 3.395 3.395 3.501 -0.106 RESID 80 (V): CA 64.913 64.913 64.659 0.254 RESID 80 (V): CB 31.293 31.293 30.492 0.801 RESID 80 (V): H 6.338 6.338 8.229 -1.891 RESID 81 (V): N 118.082 118.082 115.885 2.197 RESID 81 (V): HA 3.185 3.185 3.596 -0.411 RESID 81 (V): CA 68.624 68.624 66.549 2.075 RESID 81 (V): CB 31.645 31.645 31.146 0.499 RESID 81 (V): H 7.362 7.362 7.333 0.029 RESID 82 (E): N 117.196 117.196 119.052 -1.856 RESID 82 (E): HA 3.936 3.936 3.890 0.046 RESID 82 (E): CA 59.494 59.494 59.459 0.035 RESID 82 (E): CB 29.451 29.451 29.244 0.207 RESID 82 (E): H 7.878 7.878 7.662 0.216 RESID 83 (D): N 121.828 121.828 119.963 1.865 RESID 83 (D): HA 4.239 4.239 4.233 0.006 RESID 83 (D): CA 57.279 57.279 56.348 0.931 RESID 83 (D): CB 38.149 38.149 39.471 -1.323 RESID 83 (D): H 8.156 8.156 7.768 0.388 RESID 84 (W): N 124.374 124.374 121.598 2.776 RESID 84 (W): HA 4.924 4.924 4.172 0.752 RESID 84 (W): CA 60.022 60.022 60.601 -0.579 RESID 84 (W): CB 29.810 29.810 29.717 0.093 RESID 84 (W): H 8.939 8.939 7.733 1.206 RESID 85 (L): N 117.918 117.918 117.379 0.539 RESID 85 (L): HA 3.760 3.760 4.019 -0.259 RESID 85 (L): CA 57.998 57.998 57.575 0.423 RESID 85 (L): CB 41.329 41.329 40.321 1.008 RESID 85 (L): H 8.723 8.723 8.010 0.713 RESID 86 (S): N 114.182 114.182 115.105 -0.923 RESID 86 (S): HA 4.187 4.187 4.086 0.101 RESID 86 (S): CA 61.997 61.997 61.554 0.443 RESID 86 (S): CB 62.984 62.984 63.123 -0.139 RESID 86 (S): H 8.067 8.067 7.973 0.094 RESID 87 (L): N 125.441 125.441 122.068 3.373 RESID 87 (L): HA 4.210 4.210 4.071 0.139 RESID 87 (L): CA 58.937 58.937 58.129 0.808 RESID 87 (L): CB 42.579 42.579 41.638 0.941 RESID 87 (L): H 8.300 8.300 8.303 -0.003 RESID 88 (V): N 116.784 116.784 119.260 -2.476 RESID 88 (V): HA 3.066 3.066 3.640 -0.574 RESID 88 (V): CA 66.385 66.385 67.883 -1.498 RESID 88 (V): CB 30.764 30.764 31.558 -0.794 RESID 88 (V): H 8.468 8.468 7.891 0.577 RESID 89 (K): N 118.569 118.569 118.292 0.277 RESID 89 (K): HA 4.025 4.025 4.313 -0.288 RESID 89 (K): CA 59.476 59.476 58.822 0.654 RESID 89 (K): CB 32.856 32.856 32.394 0.462 RESID 89 (K): H 7.652 7.652 8.488 -0.836 RESID 90 (A): N 119.043 119.043 121.645 -2.602 RESID 90 (A): HA 4.151 4.151 4.304 -0.153 RESID 90 (A): CA 55.045 55.045 53.964 1.081 RESID 90 (A): CB 18.454 18.454 19.669 -1.215 RESID 90 (A): H 7.616 7.616 7.988 -0.372 RESID 91 (K): N 117.654 117.654 120.515 -2.861 RESID 91 (K): HA 3.937 3.937 3.969 -0.031 RESID 91 (K): CA 57.754 57.754 59.047 -1.293 RESID 91 (K): CB 30.163 30.163 31.953 -1.790 RESID 91 (K): H 8.658 8.658 8.604 0.054 RESID 92 (F): N 113.471 113.471 118.167 -4.696 RESID 92 (F): HA 4.619 4.619 4.352 0.267 RESID 92 (F): CA 58.595 58.595 59.389 -0.794 RESID 92 (F): CB 37.684 37.684 39.170 -1.486 RESID 92 (F): H 7.472 7.472 8.385 -0.913 RESID 93 (C): N 117.138 117.138 119.122 -1.984 RESID 93 (C): HA 4.363 4.363 3.751 0.612 RESID 93 (C): CA 61.964 61.964 59.495 2.469 RESID 93 (C): CB 27.478 27.478 27.343 0.135 RESID 93 (C): H 7.562 7.562 7.565 -0.003 RESID 94 (E): N 118.594 118.594 120.421 -1.827 RESID 94 (E): HA 4.127 4.127 4.274 -0.147 RESID 94 (E): CA 58.041 58.041 56.652 1.389 RESID 94 (E): CB 30.073 30.073 30.032 0.041 RESID 94 (E): H 8.236 8.236 8.401 -0.165 RESID 95 (A): N 121.081 121.081 123.172 -2.091 RESID 95 (A): HA 4.877 4.877 4.744 0.133 RESID 95 (A): CA 49.369 49.369 49.103 0.266 RESID 95 (A): CB 18.124 18.124 19.902 -1.778 RESID 95 (A): H 7.898 7.898 7.554 0.344 RESID 96 (P): HA 4.823 4.823 4.372 0.451 RESID 96 (P): CA 63.967 63.967 63.401 0.566 RESID 96 (P): CB 31.556 31.556 30.485 1.071 RESID 97 (G): N 113.478 113.478 113.026 0.452 RESID 97 (G): CA 45.699 45.699 45.799 -0.100 RESID 97 (G): H 9.198 9.198 8.200 0.998 RESID 98 (S): N 115.643 115.643 114.671 0.972 RESID 98 (S): HA 4.560 4.560 4.307 0.253 RESID 98 (S): CA 58.923 58.923 60.011 -1.088 RESID 98 (S): CB 64.427 64.427 64.353 0.074 RESID 98 (S): H 8.066 8.066 7.924 0.142 RESID 99 (C): N 115.484 115.484 116.668 -1.184 RESID 99 (C): HA 5.397 5.397 5.305 0.092 RESID 99 (C): CA 55.787 55.787 56.876 -1.089 RESID 99 (C): CB 29.985 29.985 32.075 -2.090 RESID 99 (C): H 7.532 7.532 8.293 -0.761 RESID 100 (V): N 128.065 128.065 119.490 8.575 RESID 100 (V): HA 4.308 4.308 4.400 -0.092 RESID 100 (V): CA 61.631 61.631 59.248 2.382 RESID 100 (V): CB 34.384 34.384 34.796 -0.412 RESID 100 (V): H 8.392 8.392 8.641 -0.249 RESID 101 (A): N 130.346 130.346 130.423 -0.077 RESID 101 (A): HA 5.760 5.760 4.803 0.957 RESID 101 (A): CA 50.101 50.101 50.380 -0.279 RESID 101 (A): CB 21.118 21.118 19.497 1.621 RESID 101 (A): H 8.882 8.882 8.344 0.538 RESID 102 (V): N 120.866 120.866 118.112 2.754 RESID 102 (V): HA 5.623 5.623 4.743 0.880 RESID 102 (V): CA 58.795 58.795 60.024 -1.229 RESID 102 (V): CB 35.140 35.140 35.918 -0.778 RESID 102 (V): H 9.359 9.359 8.964 0.395 RESID 103 (H): N 120.019 120.019 123.279 -3.260 RESID 103 (H): HA 4.783 4.783 4.827 -0.044 RESID 103 (H): CA 55.292 55.292 57.191 -1.899 RESID 103 (H): CB 33.032 33.032 30.260 2.772 RESID 103 (H): H 8.749 8.749 8.565 0.184 RESID 104 (C): N 118.175 118.175 125.405 -7.230 RESID 104 (C): HA 4.697 4.697 4.807 -0.110 RESID 104 (C): CA 56.265 56.265 57.588 -1.323 RESID 104 (C): CB 33.179 33.179 30.652 2.526 RESID 104 (C): H 8.428 8.428 8.115 0.313 RESID 105 (V): N 125.962 125.962 126.833 -0.871 RESID 105 (V): HA 4.219 4.219 4.000 0.219 RESID 105 (V): CA 66.483 66.483 64.047 2.436 RESID 105 (V): CB 32.383 32.383 32.391 -0.008 RESID 105 (V): H 8.422 8.422 8.441 -0.019 RESID 106 (A): N 123.180 123.180 119.832 3.348 RESID 106 (A): HA 4.695 4.695 4.508 0.187 RESID 106 (A): CA 52.862 52.862 53.217 -0.355 RESID 106 (A): CB 20.123 20.123 19.219 0.904 RESID 106 (A): H 9.997 9.997 8.217 1.780 RESID 107 (G): N 109.076 109.076 106.723 2.353 RESID 107 (G): CA 46.619 46.619 44.679 1.940 RESID 107 (G): H 8.019 8.019 7.837 0.182 RESID 108 (L): N 117.413 117.413 122.653 -5.240 RESID 108 (L): HA 4.464 4.464 3.775 0.689 RESID 108 (L): CA 55.782 55.782 55.316 0.466 RESID 108 (L): CB 45.820 45.820 41.568 4.252 RESID 108 (L): H 7.598 7.598 8.369 -0.771 RESID 109 (G): N 111.143 111.143 107.618 3.525 RESID 109 (G): CA 47.641 47.641 47.639 0.002 RESID 109 (G): H 10.576 10.576 8.749 1.827 RESID 110 (R): N 127.464 127.464 123.912 3.552 RESID 110 (R): HA 3.555 3.555 3.887 -0.332 RESID 110 (R): CA 60.426 60.426 58.628 1.798 RESID 110 (R): CB 32.183 32.183 29.091 3.092 RESID 110 (R): H 10.234 10.234 8.456 1.778 RESID 112 (P): HA 3.884 3.884 4.280 -0.396 RESID 112 (P): CA 66.532 66.532 65.574 0.958 RESID 112 (P): CB 30.909 30.909 31.510 -0.601 RESID 113 (V): N 116.720 116.720 119.741 -3.021 RESID 113 (V): HA 3.560 3.560 3.610 -0.050 RESID 113 (V): CA 66.730 66.730 66.746 -0.016 RESID 113 (V): CB 30.523 30.523 31.800 -1.277 RESID 113 (V): H 8.340 8.340 8.524 -0.184 RESID 114 (L): N 119.045 119.045 119.910 -0.865 RESID 114 (L): HA 3.658 3.658 4.292 -0.634 RESID 114 (L): CA 58.030 58.030 58.452 -0.422 RESID 114 (L): CB 38.799 38.799 41.358 -2.559 RESID 114 (L): H 6.990 6.990 8.478 -1.488 RESID 115 (V): N 120.270 120.270 115.059 5.211 RESID 115 (V): HA 3.043 3.043 3.270 -0.227 RESID 115 (V): CA 67.509 67.509 65.934 1.575 RESID 115 (V): CB 30.787 30.787 31.084 -0.297 RESID 115 (V): H 7.188 7.188 7.608 -0.420 RESID 116 (A): N 121.280 121.280 123.045 -1.765 RESID 116 (A): HA 3.761 3.761 4.035 -0.274 RESID 116 (A): CA 55.857 55.857 55.029 0.828 RESID 116 (A): CB 17.868 17.868 18.544 -0.676 RESID 116 (A): H 8.649 8.649 8.131 0.518 RESID 117 (L): N 116.557 116.557 120.221 -3.664 RESID 117 (L): HA 3.768 3.768 3.909 -0.141 RESID 117 (L): CA 58.360 58.360 57.837 0.522 RESID 117 (L): CB 43.067 43.067 40.885 2.182 RESID 117 (L): H 8.048 8.048 7.638 0.410 RESID 118 (A): N 119.916 119.916 119.827 0.089 RESID 118 (A): HA 4.069 4.069 3.570 0.499 RESID 118 (A): CA 55.364 55.364 54.269 1.095 RESID 118 (A): CB 18.627 18.627 17.425 1.202 RESID 118 (A): H 7.691 7.691 6.803 0.888 RESID 119 (L): N 116.962 116.962 119.942 -2.980 RESID 119 (L): HA 3.875 3.875 4.072 -0.197 RESID 119 (L): CA 58.425 58.425 57.483 0.942 RESID 119 (L): CB 39.785 39.785 41.766 -1.981 RESID 119 (L): H 7.988 7.988 7.426 0.562 RESID 120 (I): N 123.209 123.209 119.498 3.711 RESID 120 (I): HA 4.749 4.749 3.945 0.804 RESID 120 (I): CA 64.104 64.104 64.255 -0.151 RESID 120 (I): CB 39.242 39.242 37.717 1.525 RESID 120 (I): H 8.643 8.643 8.159 0.484 RESID 121 (E): N 121.219 121.219 118.658 2.561 RESID 121 (E): HA 4.508 4.508 3.987 0.521 RESID 121 (E): CA 59.139 59.139 59.297 -0.158 RESID 121 (E): CB 29.233 29.233 28.997 0.236 RESID 121 (E): H 8.680 8.680 7.815 0.865 RESID 122 (S): N 114.306 114.306 112.303 2.003 RESID 122 (S): HA 4.783 4.783 4.207 0.576 RESID 122 (S): CA 58.581 58.581 59.687 -1.106 RESID 122 (S): CB 64.656 64.656 63.661 0.995 RESID 122 (S): H 7.834 7.834 7.731 0.103 RESID 123 (G): N 108.666 108.666 109.289 -0.623 RESID 123 (G): CA 45.080 45.080 44.538 0.542 RESID 123 (G): H 7.902 7.902 7.909 -0.007 RESID 124 (M): N 123.358 123.358 119.854 3.504 RESID 124 (M): HA 4.258 4.258 4.679 -0.421 RESID 124 (M): CA 56.698 56.698 53.413 3.284 RESID 124 (M): CB 34.104 34.104 35.714 -1.610 RESID 124 (M): H 7.970 7.970 7.426 0.544 RESID 125 (K): N 125.848 125.848 123.697 2.151 RESID 125 (K): HA 4.294 4.294 4.374 -0.080 RESID 125 (K): CA 56.909 56.909 56.475 0.434 RESID 125 (K): CB 32.737 32.737 32.364 0.373 RESID 125 (K): H 8.903 8.903 8.445 0.458 RESID 126 (Y): N 124.016 124.016 127.622 -3.606 RESID 126 (Y): HA 4.060 4.060 3.978 0.082 RESID 126 (Y): CA 61.734 61.734 62.476 -0.742 RESID 126 (Y): CB 37.942 37.942 37.894 0.048 RESID 126 (Y): H 9.242 9.242 9.103 0.139 RESID 127 (E): N 119.702 119.702 118.121 1.581 RESID 127 (E): HA 3.393 3.393 3.222 0.171 RESID 127 (E): CA 60.215 60.215 59.625 0.590 RESID 127 (E): CB 28.985 28.985 28.577 0.408 RESID 127 (E): H 9.102 9.102 8.695 0.407 RESID 128 (D): N 118.661 118.661 119.281 -0.620 RESID 128 (D): HA 4.411 4.411 4.318 0.093 RESID 128 (D): CA 56.574 56.574 57.070 -0.496 RESID 128 (D): CB 40.106 40.106 40.630 -0.524 RESID 128 (D): H 6.782 6.782 8.085 -1.303 RESID 129 (A): N 125.068 125.068 122.602 2.466 RESID 129 (A): HA 4.227 4.227 4.019 0.208 RESID 129 (A): CA 55.412 55.412 55.314 0.098 RESID 129 (A): CB 18.312 18.312 18.446 -0.134 RESID 129 (A): H 8.365 8.365 8.353 0.012 RESID 130 (I): N 115.533 115.533 119.236 -3.703 RESID 130 (I): HA 3.491 3.491 3.650 -0.159 RESID 130 (I): CA 64.116 64.116 62.822 1.294 RESID 130 (I): CB 36.786 36.786 36.201 0.585 RESID 130 (I): H 8.044 8.044 8.386 -0.342 RESID 131 (Q): N 118.503 118.503 117.894 0.609 RESID 131 (Q): HA 4.016 4.016 3.987 0.029 RESID 131 (Q): CA 58.791 58.791 58.373 0.418 RESID 131 (Q): CB 28.439 28.439 27.875 0.564 RESID 131 (Q): H 7.426 7.426 8.252 -0.826 RESID 132 (F): N 120.679 120.679 121.541 -0.862 RESID 132 (F): HA 4.323 4.323 4.242 0.081 RESID 132 (F): CA 60.175 60.175 60.559 -0.384 RESID 132 (F): CB 39.850 39.850 39.008 0.842 RESID 132 (F): H 8.416 8.416 7.895 0.521 RESID 133 (I): N 116.466 116.466 115.725 0.741 RESID 133 (I): HA 3.489 3.489 3.668 -0.179 RESID 133 (I): CA 63.997 63.997 64.009 -0.012 RESID 133 (I): CB 37.561 37.561 37.719 -0.158 RESID 133 (I): H 7.964 7.964 7.990 -0.026 RESID 134 (R): N 119.204 119.204 119.508 -0.304 RESID 134 (R): HA 4.322 4.322 4.252 0.070 RESID 134 (R): CA 59.160 59.160 58.388 0.772 RESID 134 (R): CB 30.212 30.212 31.106 -0.894 RESID 134 (R): H 8.449 8.449 8.400 0.049 RESID 135 (Q): N 117.511 117.511 118.931 -1.420 RESID 135 (Q): HA 4.037 4.037 4.155 -0.118 RESID 135 (Q): CA 58.337 58.337 58.172 0.165 RESID 135 (Q): CB 28.439 28.439 28.204 0.235 RESID 135 (Q): H 7.829 7.829 8.266 -0.437 RESID 136 (K): N 116.364 116.364 117.030 -0.666 RESID 136 (K): HA 4.294 4.294 3.989 0.305 RESID 136 (K): CA 56.209 56.209 58.016 -1.807 RESID 136 (K): CB 32.979 32.979 32.330 0.649 RESID 136 (K): H 7.280 7.280 7.766 -0.486 RESID 139 (G): CA 44.845 44.845 45.788 -0.942 RESID 140 (A): N 121.841 121.841 121.364 0.477 RESID 140 (A): HA 4.356 4.356 4.076 0.280 RESID 140 (A): CA 53.327 53.327 54.319 -0.992 RESID 140 (A): CB 19.574 19.574 19.294 0.279 RESID 140 (A): H 7.553 7.553 8.213 -0.660 RESID 141 (I): N 113.228 113.228 116.005 -2.777 RESID 141 (I): HA 3.338 3.338 3.989 -0.651 RESID 141 (I): CA 65.889 65.889 62.282 3.607 RESID 141 (I): CB 34.188 34.188 38.713 -4.525 RESID 141 (I): H 8.744 8.744 8.012 0.732 RESID 142 (N): N 126.808 126.808 117.355 9.453 RESID 142 (N): HA 4.723 4.723 4.439 0.284 RESID 142 (N): CA 52.083 52.083 55.199 -3.116 RESID 142 (N): CB 37.930 37.930 38.643 -0.713 RESID 142 (N): H 8.538 8.538 8.476 0.062 RESID 144 (K): HA 4.167 4.167 4.040 0.127 RESID 145 (Q): N 120.931 120.931 118.513 2.418 RESID 145 (Q): HA 3.735 3.735 4.082 -0.347 RESID 145 (Q): CA 58.835 58.835 58.306 0.529 RESID 145 (Q): CB 27.803 27.803 27.864 -0.061 RESID 145 (Q): H 8.737 8.737 7.966 0.771 RESID 146 (L): N 122.433 122.433 120.408 2.025 RESID 146 (L): HA 3.975 3.975 4.250 -0.275 RESID 146 (L): CA 59.013 59.013 58.489 0.525 RESID 146 (L): CB 41.796 41.796 41.999 -0.203 RESID 146 (L): H 8.917 8.917 7.831 1.086 RESID 147 (T): N 115.378 115.378 112.560 2.818 RESID 147 (T): HA 3.936 3.936 3.895 0.041 RESID 147 (T): CA 66.512 66.512 66.030 0.482 RESID 147 (T): CB 68.865 68.865 68.767 0.097 RESID 147 (T): H 7.948 7.948 7.638 0.310 RESID 148 (Y): N 120.402 120.402 123.821 -3.419 RESID 148 (Y): HA 4.082 4.082 4.157 -0.075 RESID 148 (Y): CA 61.195 61.195 61.475 -0.280 RESID 148 (Y): CB 37.977 37.977 38.067 -0.090 RESID 148 (Y): H 7.366 7.366 8.066 -0.700 RESID 149 (L): N 119.957 119.957 118.794 1.163 RESID 149 (L): HA 3.728 3.728 3.463 0.265 RESID 149 (L): CA 57.541 57.541 56.518 1.023 RESID 149 (L): CB 42.563 42.563 40.489 2.074 RESID 149 (L): H 7.968 7.968 7.736 0.232 RESID 150 (E): N 120.132 120.132 117.955 2.177 RESID 150 (E): HA 2.383 2.383 3.608 -1.225 RESID 150 (E): CA 58.462 58.462 58.592 -0.130 RESID 150 (E): CB 29.581 29.581 29.625 -0.044 RESID 150 (E): H 8.305 8.305 7.298 1.007 RESID 151 (K): N 114.600 114.600 116.105 -1.505 RESID 151 (K): HA 4.071 4.071 4.173 -0.102 RESID 151 (K): CA 55.632 55.632 56.604 -0.972 RESID 151 (K): CB 32.947 32.947 33.734 -0.787 RESID 151 (K): H 7.106 7.106 7.333 -0.227 RESID 152 (Y): N 123.664 123.664 121.780 1.884 RESID 152 (Y): HA 3.775 3.775 4.182 -0.407 RESID 152 (Y): CA 59.659 59.659 59.168 0.491 RESID 152 (Y): CB 38.245 38.245 38.894 -0.649 RESID 152 (Y): H 7.187 7.187 7.728 -0.541 RESID 153 (R): N 130.321 130.321 125.351 4.970 RESID 153 (R): HA 4.765 4.765 4.519 0.246 RESID 153 (R): CA 51.513 51.513 51.789 -0.277 RESID 153 (R): CB 30.180 30.180 31.957 -1.777 RESID 153 (R): H 7.760 7.760 7.679 0.081 RESID 154 (P): HA 4.640 4.640 4.686 -0.046 RESID 154 (P): CA 62.055 62.055 62.748 -0.693 RESID 154 (P): CB 33.603 33.603 32.288 1.315 RESID 155 (K): N 122.066 122.066 122.214 -0.148 RESID 155 (K): HA 4.438 4.438 4.181 0.257 RESID 155 (K): CA 55.923 55.923 56.505 -0.582 RESID 155 (K): CB 33.443 33.443 32.290 1.153 RESID 155 (K): H 9.586 9.586 8.550 1.036 RESID 156 (Q): N 117.702 117.702 114.897 2.805 RESID 156 (Q): HA 4.366 4.366 4.229 0.137 RESID 156 (Q): CA 56.549 56.549 56.914 -0.365 RESID 156 (Q): CB 26.728 26.728 26.041 0.687 RESID 156 (Q): H 8.334 8.334 8.214 0.120 RESID 157 (R): N 117.466 117.466 120.099 -2.633 RESID 157 (R): HA 4.155 4.155 4.354 -0.199 RESID 157 (R): CA 58.022 58.022 58.055 -0.033 RESID 157 (R): CB 30.769 30.769 30.920 -0.151 RESID 157 (R): H 8.983 8.983 8.321 0.662 RESID 158 (L): N 117.973 117.973 117.959 0.014 RESID 158 (L): HA 4.629 4.629 4.340 0.289 RESID 158 (L): CA 53.469 53.469 55.800 -2.331 RESID 158 (L): CB 41.505 41.505 42.900 -1.395 RESID 158 (L): H 8.123 8.123 7.903 0.220 RESID 161 (K): HA 4.113 4.113 4.319 -0.205 RESID 161 (K): CA 56.487 56.487 55.032 1.455 RESID 161 (K): CB 33.174 33.174 35.140 -1.966 RESID 161 (K): H 7.856 7.856 8.245 -0.389 N HA C CA CB H RESID 8 (A): -0.215 -0.187 ----- 0.798 -0.753 0.174 RESID 9 (P): ----- 0.519 ----- 0.429 -0.101 ----- RESID 10 (V): -1.065 -0.009 ----- -0.232 0.573 0.147 RESID 11 (E): 0.328 0.098 ----- -0.616 0.963 -0.075 RESID 12 (V): -1.893 -0.208 ----- 1.831 1.118 0.411 RESID 13 (S): -1.790 0.436 ----- -1.497 1.480 0.383 RESID 14 (Y): -3.026 -0.076 ----- 0.714 1.335 -0.678 RESID 15 (K): 5.654 -0.558 ----- -0.108 -2.311 0.865 RESID 16 (H): 3.359 -0.244 ----- 1.497 0.359 0.635 RESID 17 (M): 4.658 -2.450 ----- -0.373 -1.047 0.725 RESID 18 (R): 0.246 -0.540 ----- 0.288 0.425 -2.726 RESID 19 (F): -1.690 0.487 ----- 0.407 0.490 -0.158 RESID 20 (L): 2.110 -0.024 ----- -1.537 2.159 -0.734 RESID 21 (I): 3.470 -0.177 ----- 1.829 0.661 0.089 RESID 25 (P): ----- -0.197 ----- -2.193 2.078 ----- RESID 26 (T): 16.064 ----- ----- ----- ----- -1.286 RESID 28 (A): ----- -0.019 ----- 0.527 0.152 ----- RESID 29 (T): -6.630 0.427 ----- -1.477 -1.927 0.018 RESID 30 (L): 3.137 0.059 ----- 0.239 1.933 -0.809 RESID 31 (S): -3.409 ----- ----- ----- ----- -1.457 RESID 32 (T): -2.380 0.073 ----- -0.816 -0.176 -0.291 RESID 33 (F): 1.071 0.179 ----- 0.444 1.400 -0.186 RESID 34 (I): -0.858 0.373 ----- 1.798 -5.771 -0.178 RESID 35 (E): 0.255 0.027 ----- 0.129 0.383 0.030 RESID 36 (D): 0.602 0.053 ----- 0.627 -0.687 0.179 RESID 37 (L): 2.895 -0.507 ----- 0.767 -1.227 0.508 RESID 38 (K): -2.117 -0.012 ----- -0.063 -0.452 0.413 RESID 39 (K): 4.241 0.056 ----- 0.650 0.309 -0.088 RESID 40 (Y): -4.672 0.044 ----- 0.000 1.464 -0.284 RESID 41 (G): 4.881 ----- ----- 1.592 ----- 0.602 RESID 42 (A): 0.803 0.116 ----- 0.327 -1.092 0.215 RESID 43 (T): -5.122 0.077 ----- -0.405 0.918 -0.421 RESID 44 (T): 0.929 0.278 ----- 0.508 0.362 -0.097 RESID 45 (V): 3.041 0.131 ----- 0.686 2.561 0.388 RESID 46 (V): 7.094 -0.006 ----- -0.970 2.404 0.339 RESID 47 (R): 10.366 0.224 ----- -0.961 0.733 1.147 RESID 49 (C): ----- -0.807 ----- -1.261 12.272 ----- RESID 50 (E): -6.543 -0.170 ----- 0.048 1.227 0.190 RESID 51 (V): 4.081 -0.692 ----- 1.452 0.015 0.534 RESID 52 (T): 4.888 0.214 ----- 0.054 0.759 1.010 RESID 53 (Y): -1.639 -0.025 ----- -0.956 -0.014 -0.277 RESID 54 (D): 0.204 -0.040 ----- -0.378 -0.799 0.776 RESID 55 (K): -0.415 0.049 ----- -0.323 0.949 0.127 RESID 56 (T): 3.110 -0.549 ----- 5.969 -2.249 0.175 RESID 57 (P): ----- -0.168 ----- 0.358 0.251 ----- RESID 58 (L): -1.141 -0.140 ----- 1.619 0.060 -1.023 RESID 59 (E): 0.106 0.325 ----- -0.266 -0.164 -0.867 RESID 60 (K): 1.060 -0.148 ----- 1.115 -0.049 0.339 RESID 61 (D): 1.674 0.270 ----- -0.316 1.165 -0.333 RESID 62 (G): -1.905 ----- ----- 0.112 ----- 0.209 RESID 63 (I): 3.386 0.156 ----- -0.732 -0.804 0.038 RESID 64 (T): -0.309 0.051 ----- 0.153 1.107 -0.530 RESID 65 (V): -0.086 0.984 ----- -0.743 0.855 0.258 RESID 66 (V): -0.504 -0.179 ----- -0.093 2.753 1.178 RESID 67 (D): 2.641 0.521 ----- 2.085 1.951 0.846 RESID 68 (W): 4.468 0.756 ----- -2.680 -1.685 0.634 RESID 69 (P): ----- -0.464 ----- -0.068 1.397 ----- RESID 70 (F): -5.472 0.307 ----- -2.214 -0.064 -1.186 RESID 71 (D): -0.767 -0.351 ----- 1.606 1.264 0.485 RESID 73 (G): ----- ----- ----- ----- ----- 0.130 RESID 74 (A): 0.629 0.763 ----- -1.665 2.446 -0.365 RESID 75 (P): ----- ----- ----- ----- 0.180 ----- RESID 79 (K): 1.503 -0.285 ----- 0.864 -0.547 0.185 RESID 80 (V): -1.058 -0.106 ----- 0.254 0.801 -1.891 RESID 81 (V): 2.197 -0.411 ----- 2.075 0.499 0.029 RESID 82 (E): -1.856 0.046 ----- 0.035 0.207 0.216 RESID 83 (D): 1.865 0.006 ----- 0.931 -1.323 0.388 RESID 84 (W): 2.776 0.752 ----- -0.579 0.093 1.206 RESID 85 (L): 0.539 -0.259 ----- 0.423 1.008 0.713 RESID 86 (S): -0.923 0.101 ----- 0.443 -0.139 0.094 RESID 87 (L): 3.373 0.139 ----- 0.808 0.941 -0.003 RESID 88 (V): -2.476 -0.574 ----- -1.498 -0.794 0.577 RESID 89 (K): 0.277 -0.288 ----- 0.654 0.462 -0.836 RESID 90 (A): -2.602 -0.153 ----- 1.081 -1.215 -0.372 RESID 91 (K): -2.861 -0.031 ----- -1.293 -1.790 0.054 RESID 92 (F): -4.696 0.267 ----- -0.794 -1.486 -0.913 RESID 93 (C): -1.984 0.612 ----- 2.469 0.135 -0.003 RESID 94 (E): -1.827 -0.147 ----- 1.389 0.041 -0.165 RESID 95 (A): -2.091 0.133 ----- 0.266 -1.778 0.344 RESID 96 (P): ----- 0.451 ----- 0.566 1.071 ----- RESID 97 (G): 0.452 ----- ----- -0.100 ----- 0.998 RESID 98 (S): 0.972 0.253 ----- -1.088 0.074 0.142 RESID 99 (C): -1.184 0.092 ----- -1.089 -2.090 -0.761 RESID 100 (V): 8.575 -0.092 ----- 2.382 -0.412 -0.249 RESID 101 (A): -0.077 0.957 ----- -0.279 1.621 0.538 RESID 102 (V): 2.754 0.880 ----- -1.229 -0.778 0.395 RESID 103 (H): -3.260 -0.044 ----- -1.899 2.772 0.184 RESID 104 (C): -7.230 -0.110 ----- -1.323 2.526 0.313 RESID 105 (V): -0.871 0.219 ----- 2.436 -0.008 -0.019 RESID 106 (A): 3.348 0.187 ----- -0.355 0.904 1.780 RESID 107 (G): 2.353 ----- ----- 1.940 ----- 0.182 RESID 108 (L): -5.240 0.689 ----- 0.466 4.252 -0.771 RESID 109 (G): 3.525 ----- ----- 0.002 ----- 1.827 RESID 110 (R): 3.552 -0.332 ----- 1.798 3.092 1.778 RESID 112 (P): ----- -0.396 ----- 0.958 -0.601 ----- RESID 113 (V): -3.021 -0.050 ----- -0.016 -1.277 -0.184 RESID 114 (L): -0.865 -0.634 ----- -0.422 -2.559 -1.488 RESID 115 (V): 5.211 -0.227 ----- 1.575 -0.297 -0.420 RESID 116 (A): -1.765 -0.274 ----- 0.828 -0.676 0.518 RESID 117 (L): -3.664 -0.141 ----- 0.522 2.182 0.410 RESID 118 (A): 0.089 0.499 ----- 1.095 1.202 0.888 RESID 119 (L): -2.980 -0.197 ----- 0.942 -1.981 0.562 RESID 120 (I): 3.711 0.804 ----- -0.151 1.525 0.484 RESID 121 (E): 2.561 0.521 ----- -0.158 0.236 0.865 RESID 122 (S): 2.003 0.576 ----- -1.106 0.995 0.103 RESID 123 (G): -0.623 ----- ----- 0.542 ----- -0.007 RESID 124 (M): 3.504 -0.421 ----- 3.284 -1.610 0.544 RESID 125 (K): 2.151 -0.080 ----- 0.434 0.373 0.458 RESID 126 (Y): -3.606 0.082 ----- -0.742 0.048 0.139 RESID 127 (E): 1.581 0.171 ----- 0.590 0.408 0.407 RESID 128 (D): -0.620 0.093 ----- -0.496 -0.524 -1.303 RESID 129 (A): 2.466 0.208 ----- 0.098 -0.134 0.012 RESID 130 (I): -3.703 -0.159 ----- 1.294 0.585 -0.342 RESID 131 (Q): 0.609 0.029 ----- 0.418 0.564 -0.826 RESID 132 (F): -0.862 0.081 ----- -0.384 0.842 0.521 RESID 133 (I): 0.741 -0.179 ----- -0.012 -0.158 -0.026 RESID 134 (R): -0.304 0.070 ----- 0.772 -0.894 0.049 RESID 135 (Q): -1.420 -0.118 ----- 0.165 0.235 -0.437 RESID 136 (K): -0.666 0.305 ----- -1.807 0.649 -0.486 RESID 139 (G): ----- ----- ----- -0.942 ----- ----- RESID 140 (A): 0.477 0.280 ----- -0.992 0.279 -0.660 RESID 141 (I): -2.777 -0.651 ----- 3.607 -4.525 0.732 RESID 142 (N): 9.453 0.284 ----- -3.116 -0.713 0.062 RESID 144 (K): ----- 0.127 ----- ----- ----- ----- RESID 145 (Q): 2.418 -0.347 ----- 0.529 -0.061 0.771 RESID 146 (L): 2.025 -0.275 ----- 0.525 -0.203 1.086 RESID 147 (T): 2.818 0.041 ----- 0.482 0.097 0.310 RESID 148 (Y): -3.419 -0.075 ----- -0.280 -0.090 -0.700 RESID 149 (L): 1.163 0.265 ----- 1.023 2.074 0.232 RESID 150 (E): 2.177 -1.225 ----- -0.130 -0.044 1.007 RESID 151 (K): -1.505 -0.102 ----- -0.972 -0.787 -0.227 RESID 152 (Y): 1.884 -0.407 ----- 0.491 -0.649 -0.541 RESID 153 (R): 4.970 0.246 ----- -0.277 -1.777 0.081 RESID 154 (P): ----- -0.046 ----- -0.693 1.315 ----- RESID 155 (K): -0.148 0.257 ----- -0.582 1.153 1.036 RESID 156 (Q): 2.805 0.137 ----- -0.365 0.687 0.120 RESID 157 (R): -2.633 -0.199 ----- -0.033 -0.151 0.662 RESID 158 (L): 0.014 0.289 ----- -2.331 -1.395 0.220 RESID 161 (K): ----- -0.205 ----- 1.455 -1.966 -0.389 DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 125 Average Difference: -0.527 +/- 3.447 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 145 Average Difference: -0.062 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 135 Average Difference: -0.170 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.780 ppm Count: 129 Average Difference: -0.240 +/- 1.771 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 127 Average Difference: -0.082 +/- 0.699 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.431 -0.084 RESID 7 (P): CA 62.538 62.538 62.819 -0.281 RESID 7 (P): CB 31.792 31.792 32.467 -0.675 RESID 8 (A): N 126.708 126.708 126.737 -0.029 RESID 8 (A): HA 4.611 4.611 4.891 -0.280 RESID 8 (A): CA 50.308 50.308 49.537 0.771 RESID 8 (A): CB 18.205 18.205 19.436 -1.231 RESID 8 (A): H 8.399 8.399 8.299 0.100 RESID 9 (P): HA 4.651 4.651 4.343 0.308 RESID 9 (P): CA 62.583 62.583 62.303 0.280 RESID 9 (P): CB 32.511 32.511 32.640 -0.129 RESID 10 (V): N 118.581 118.581 119.556 -0.975 RESID 10 (V): HA 4.301 4.301 4.331 -0.030 RESID 10 (V): CA 60.833 60.833 61.099 -0.266 RESID 10 (V): CB 34.677 34.677 34.045 0.632 RESID 10 (V): H 8.025 8.025 7.885 0.140 RESID 11 (E): N 129.673 129.673 129.097 0.576 RESID 11 (E): HA 5.085 5.085 5.120 -0.035 RESID 11 (E): CA 54.747 54.747 55.148 -0.401 RESID 11 (E): CB 32.129 32.129 31.571 0.558 RESID 11 (E): H 8.723 8.723 8.794 -0.071 RESID 12 (V): N 127.093 127.093 128.463 -1.370 RESID 12 (V): HA 4.283 4.283 4.523 -0.240 RESID 12 (V): CA 61.596 61.596 59.435 2.161 RESID 12 (V): CB 34.546 34.546 33.978 0.568 RESID 12 (V): H 9.247 9.247 9.115 0.132 RESID 13 (S): N 123.385 123.385 124.982 -1.597 RESID 13 (S): HA 5.302 5.302 4.781 0.521 RESID 13 (S): CA 56.409 56.409 58.008 -1.599 RESID 13 (S): CB 64.981 64.981 63.657 1.324 RESID 13 (S): H 9.001 9.001 8.660 0.341 RESID 14 (Y): N 124.413 124.413 127.397 -2.984 RESID 14 (Y): HA 4.537 4.537 4.468 0.069 RESID 14 (Y): CA 58.233 58.233 58.209 0.024 RESID 14 (Y): CB 41.579 41.579 39.935 1.644 RESID 14 (Y): H 8.347 8.347 8.646 -0.299 RESID 15 (K): N 125.130 125.130 118.802 6.328 RESID 15 (K): HA 3.399 3.399 3.960 -0.561 RESID 15 (K): CA 58.374 58.374 58.605 -0.231 RESID 15 (K): CB 29.894 29.894 32.363 -2.469 RESID 15 (K): H 8.820 8.820 8.301 0.519 RESID 16 (H): N 121.278 121.278 116.068 5.210 RESID 16 (H): HA 4.450 4.450 4.670 -0.220 RESID 16 (H): CA 56.738 56.738 55.402 1.336 RESID 16 (H): CB 30.229 30.229 31.150 -0.921 RESID 16 (H): H 8.784 8.784 8.216 0.568 RESID 17 (M): N 120.113 120.113 116.822 3.291 RESID 17 (M): HA 2.326 2.326 4.926 -2.600 RESID 17 (M): CA 54.714 54.714 53.740 0.974 RESID 17 (M): CB 34.848 34.848 35.060 -0.212 RESID 17 (M): H 8.106 8.106 7.679 0.427 RESID 18 (R): N 121.252 121.252 119.953 1.299 RESID 18 (R): HA 4.839 4.839 5.147 -0.308 RESID 18 (R): CA 56.794 56.794 56.565 0.229 RESID 18 (R): CB 33.816 33.816 33.596 0.220 RESID 18 (R): H 5.904 5.904 8.604 -2.700 RESID 19 (F): N 121.195 121.195 122.314 -1.119 RESID 19 (F): HA 6.000 6.000 5.112 0.888 RESID 19 (F): CA 55.618 55.618 55.777 -0.159 RESID 19 (F): CB 43.616 43.616 43.773 -0.157 RESID 19 (F): H 9.178 9.178 9.316 -0.138 RESID 20 (L): N 123.804 123.804 122.708 1.096 RESID 20 (L): HA 5.110 5.110 5.284 -0.174 RESID 20 (L): CA 52.568 52.568 53.736 -1.168 RESID 20 (L): CB 46.883 46.883 44.788 2.095 RESID 20 (L): H 8.601 8.601 9.277 -0.676 RESID 21 (I): N 126.661 126.661 122.657 4.004 RESID 21 (I): HA 5.131 5.131 5.241 -0.110 RESID 21 (I): CA 60.828 60.828 58.927 1.901 RESID 21 (I): CB 38.209 38.209 37.635 0.575 RESID 21 (I): H 9.323 9.323 9.087 0.236 RESID 25 (P): HA 4.329 4.329 4.552 -0.223 RESID 25 (P): CA 61.818 61.818 63.536 -1.718 RESID 25 (P): CB 32.524 32.524 32.154 0.370 RESID 26 (T): N 131.812 131.812 115.944 15.868 RESID 26 (T): H 6.781 6.781 7.977 -1.196 RESID 28 (A): HA 4.344 4.344 4.168 0.176 RESID 28 (A): CA 54.021 54.021 53.803 0.218 RESID 28 (A): CB 19.183 19.183 19.215 -0.032 RESID 29 (T): N 104.375 104.375 111.634 -7.259 RESID 29 (T): HA 4.847 4.847 4.307 0.540 RESID 29 (T): CA 60.370 60.370 61.717 -1.347 RESID 29 (T): CB 69.135 69.135 69.506 -0.371 RESID 29 (T): H 7.642 7.642 7.463 0.179 RESID 30 (L): N 124.383 124.383 121.462 2.921 RESID 30 (L): HA 4.013 4.013 4.156 -0.143 RESID 30 (L): CA 57.711 57.711 57.369 0.342 RESID 30 (L): CB 42.354 42.354 40.290 2.064 RESID 30 (L): H 7.356 7.356 8.213 -0.857 RESID 31 (S): N 111.792 111.792 114.939 -3.147 RESID 31 (S): H 6.915 6.915 8.327 -1.412 RESID 32 (T): N 116.374 116.374 115.813 0.561 RESID 32 (T): HA 4.109 4.109 4.154 -0.045 RESID 32 (T): CA 65.142 65.142 65.693 -0.551 RESID 32 (T): CB 68.628 68.628 68.916 -0.288 RESID 32 (T): H 7.589 7.589 7.932 -0.343 RESID 33 (F): N 124.790 124.790 123.723 1.067 RESID 33 (F): HA 4.475 4.475 4.545 -0.070 RESID 33 (F): CA 61.050 61.050 60.530 0.520 RESID 33 (F): CB 39.839 39.839 38.503 1.336 RESID 33 (F): H 7.644 7.644 8.126 -0.482 RESID 34 (I): N 117.776 117.776 117.648 0.128 RESID 34 (I): HA 3.347 3.347 3.117 0.230 RESID 34 (I): CA 67.022 67.022 65.361 1.661 RESID 34 (I): CB 31.646 31.646 37.275 -5.629 RESID 34 (I): H 8.535 8.535 8.737 -0.202 RESID 35 (E): N 119.202 119.202 119.432 -0.230 RESID 35 (E): HA 3.927 3.927 3.968 -0.041 RESID 35 (E): CA 59.746 59.746 59.747 -0.001 RESID 35 (E): CB 29.375 29.375 28.979 0.396 RESID 35 (E): H 7.512 7.512 7.546 -0.034 RESID 36 (D): N 121.117 121.117 120.448 0.669 RESID 36 (D): HA 4.554 4.554 4.472 0.082 RESID 36 (D): CA 57.938 57.938 57.134 0.804 RESID 36 (D): CB 40.119 40.119 40.343 -0.224 RESID 36 (D): H 8.049 8.049 8.317 -0.268 RESID 37 (L): N 119.257 119.257 116.845 2.412 RESID 37 (L): HA 3.753 3.753 4.196 -0.443 RESID 37 (L): CA 58.503 58.503 57.755 0.748 RESID 37 (L): CB 39.960 39.960 41.009 -1.049 RESID 37 (L): H 8.016 8.016 7.566 0.450 RESID 38 (K): N 117.743 117.743 119.996 -2.253 RESID 38 (K): HA 4.098 4.098 4.069 0.029 RESID 38 (K): CA 59.304 59.304 59.454 -0.150 RESID 38 (K): CB 32.268 32.268 32.711 -0.442 RESID 38 (K): H 8.336 8.336 7.889 0.447 RESID 39 (K): N 122.164 122.164 117.760 4.404 RESID 39 (K): HA 4.156 4.156 4.081 0.075 RESID 39 (K): CA 59.433 59.433 58.862 0.571 RESID 39 (K): CB 32.411 32.411 32.053 0.358 RESID 39 (K): H 8.113 8.113 8.167 -0.054 RESID 40 (Y): N 114.347 114.347 118.895 -4.548 RESID 40 (Y): HA 4.395 4.395 4.288 0.107 RESID 40 (Y): CA 59.650 59.650 59.709 -0.059 RESID 40 (Y): CB 39.696 39.696 38.508 1.188 RESID 40 (Y): H 7.626 7.626 7.892 -0.266 RESID 41 (G): N 109.921 109.921 104.704 5.217 RESID 41 (G): CA 46.766 46.766 44.983 1.782 RESID 41 (G): H 7.878 7.878 7.420 0.458 RESID 42 (A): N 123.757 123.757 123.284 0.473 RESID 42 (A): HA 5.158 5.158 4.996 0.162 RESID 42 (A): CA 51.138 51.138 50.843 0.295 RESID 42 (A): CB 19.909 19.909 20.655 -0.747 RESID 42 (A): H 8.544 8.544 8.325 0.219 RESID 43 (T): N 109.574 109.574 114.712 -5.138 RESID 43 (T): HA 4.479 4.479 4.394 0.085 RESID 43 (T): CA 61.144 61.144 61.646 -0.502 RESID 43 (T): CB 69.180 69.180 68.268 0.912 RESID 43 (T): H 7.969 7.969 8.244 -0.275 RESID 44 (T): N 118.101 118.101 116.875 1.226 RESID 44 (T): HA 5.226 5.226 4.900 0.326 RESID 44 (T): CA 62.061 62.061 61.662 0.399 RESID 44 (T): CB 72.595 72.595 72.121 0.475 RESID 44 (T): H 7.458 7.458 7.479 -0.021 RESID 45 (V): N 127.571 127.571 124.609 2.962 RESID 45 (V): HA 4.702 4.702 4.484 0.218 RESID 45 (V): CA 60.504 60.504 59.980 0.524 RESID 45 (V): CB 35.182 35.182 32.632 2.550 RESID 45 (V): H 9.398 9.398 9.031 0.367 RESID 46 (V): N 129.011 129.011 121.321 7.690 RESID 46 (V): HA 4.330 4.330 4.308 0.022 RESID 46 (V): CA 61.517 61.517 62.471 -0.954 RESID 46 (V): CB 32.232 32.232 29.706 2.526 RESID 46 (V): H 9.342 9.342 8.975 0.367 RESID 47 (R): N 129.852 129.852 119.001 10.851 RESID 47 (R): HA 4.295 4.295 4.014 0.281 RESID 47 (R): CA 56.019 56.019 56.960 -0.941 RESID 47 (R): CB 30.817 30.817 29.947 0.870 RESID 47 (R): H 9.037 9.037 7.918 1.119 RESID 49 (C): HA 3.934 3.934 4.799 -0.865 RESID 49 (C): CA 55.688 55.688 57.106 -1.418 RESID 49 (C): CB 41.121 41.121 28.943 12.178 RESID 50 (E): N 114.931 114.931 121.285 -6.354 RESID 50 (E): HA 4.086 4.086 4.183 -0.097 RESID 50 (E): CA 56.300 56.300 56.715 -0.415 RESID 50 (E): CB 29.445 29.445 27.302 2.143 RESID 50 (E): H 8.669 8.669 8.494 0.175 RESID 51 (V): N 122.453 122.453 118.183 4.270 RESID 51 (V): HA 3.421 3.421 4.149 -0.728 RESID 51 (V): CA 64.120 64.120 62.174 1.946 RESID 51 (V): CB 32.030 32.030 32.004 0.026 RESID 51 (V): H 8.356 8.356 7.741 0.615 RESID 52 (T): N 118.382 118.382 114.625 3.757 RESID 52 (T): HA 4.525 4.525 4.459 0.066 RESID 52 (T): CA 61.197 61.197 61.373 -0.176 RESID 52 (T): CB 69.429 69.429 68.963 0.466 RESID 52 (T): H 8.936 8.936 8.012 0.924 RESID 53 (Y): N 116.747 116.747 118.156 -1.409 RESID 53 (Y): HA 4.762 4.762 4.780 -0.018 RESID 53 (Y): CA 55.653 55.653 56.666 -1.013 RESID 53 (Y): CB 39.833 39.833 39.670 0.163 RESID 53 (Y): H 7.040 7.040 7.445 -0.405 RESID 54 (D): N 123.720 123.720 123.833 -0.113 RESID 54 (D): HA 4.508 4.508 4.404 0.104 RESID 54 (D): CA 53.571 53.571 53.820 -0.249 RESID 54 (D): CB 41.364 41.364 42.369 -1.005 RESID 54 (D): H 9.280 9.280 8.478 0.802 RESID 55 (K): N 121.455 121.455 120.658 0.797 RESID 55 (K): HA 4.519 4.519 4.561 -0.042 RESID 55 (K): CA 56.944 56.944 55.564 1.380 RESID 55 (K): CB 32.940 32.940 32.355 0.585 RESID 55 (K): H 8.497 8.497 8.310 0.187 RESID 56 (T): N 120.743 120.743 118.743 2.000 RESID 56 (T): HA 4.120 4.120 4.551 -0.431 RESID 56 (T): CA 68.652 68.652 63.497 5.155 RESID 56 (T): CB 66.508 66.508 67.811 -1.304 RESID 56 (T): H 8.701 8.701 8.722 -0.021 RESID 57 (P): HA 4.291 4.291 4.416 -0.125 RESID 57 (P): CA 65.833 65.833 65.405 0.428 RESID 57 (P): CB 31.390 31.390 31.147 0.243 RESID 58 (L): N 116.313 116.313 116.204 0.109 RESID 58 (L): HA 4.054 4.054 4.037 0.017 RESID 58 (L): CA 59.142 59.142 57.011 2.131 RESID 58 (L): CB 40.354 40.354 40.467 -0.113 RESID 58 (L): H 7.170 7.170 8.096 -0.926 RESID 59 (E): N 120.470 120.470 120.626 -0.156 RESID 59 (E): HA 4.391 4.391 4.085 0.306 RESID 59 (E): CA 59.104 59.104 58.909 0.195 RESID 59 (E): CB 29.326 29.326 29.242 0.084 RESID 59 (E): H 7.794 7.794 8.756 -0.962 RESID 60 (K): N 119.911 119.911 118.999 0.912 RESID 60 (K): HA 4.108 4.108 4.241 -0.133 RESID 60 (K): CA 58.555 58.555 57.270 1.284 RESID 60 (K): CB 32.063 32.063 32.053 0.010 RESID 60 (K): H 8.246 8.246 7.830 0.416 RESID 61 (D): N 119.142 119.142 118.030 1.112 RESID 61 (D): HA 4.970 4.970 4.713 0.257 RESID 61 (D): CA 53.779 53.779 53.911 -0.133 RESID 61 (D): CB 41.887 41.887 40.688 1.199 RESID 61 (D): H 7.235 7.235 7.637 -0.402 RESID 62 (G): N 105.820 105.820 107.346 -1.526 RESID 62 (G): CA 46.042 46.042 45.761 0.281 RESID 62 (G): H 7.742 7.742 7.563 0.179 RESID 63 (I): N 123.074 123.074 119.700 3.374 RESID 63 (I): HA 4.338 4.338 4.144 0.194 RESID 63 (I): CA 59.530 59.530 60.117 -0.587 RESID 63 (I): CB 38.518 38.518 39.418 -0.900 RESID 63 (I): H 7.870 7.870 7.701 0.169 RESID 64 (T): N 123.510 123.510 121.834 1.676 RESID 64 (T): HA 4.316 4.316 4.372 -0.056 RESID 64 (T): CA 63.015 63.015 61.939 1.076 RESID 64 (T): CB 70.376 70.376 69.404 0.972 RESID 64 (T): H 8.200 8.200 8.689 -0.489 RESID 65 (V): N 128.299 128.299 127.730 0.569 RESID 65 (V): HA 5.048 5.048 4.090 0.958 RESID 65 (V): CA 61.047 61.047 62.173 -1.126 RESID 65 (V): CB 33.117 33.117 32.228 0.889 RESID 65 (V): H 8.919 8.919 8.660 0.259 RESID 66 (V): N 129.962 129.962 129.004 0.958 RESID 66 (V): HA 3.927 3.927 3.783 0.144 RESID 66 (V): CA 60.683 60.683 61.258 -0.576 RESID 66 (V): CB 33.620 33.620 31.252 2.368 RESID 66 (V): H 9.145 9.145 7.937 1.208 RESID 67 (D): N 126.437 126.437 123.974 2.463 RESID 67 (D): HA 5.319 5.319 4.597 0.722 RESID 67 (D): CA 54.170 54.170 51.840 2.330 RESID 67 (D): CB 43.071 43.071 41.083 1.988 RESID 67 (D): H 8.099 8.099 7.074 1.025 RESID 68 (W): N 125.863 125.863 121.905 3.958 RESID 68 (W): HA 5.540 5.540 4.715 0.825 RESID 68 (W): CA 51.631 51.631 53.459 -1.828 RESID 68 (W): CB 30.303 30.303 31.920 -1.617 RESID 68 (W): H 8.305 8.305 7.325 0.980 RESID 69 (P): HA 3.985 3.985 4.670 -0.685 RESID 69 (P): CA 62.943 62.943 62.987 -0.044 RESID 69 (P): CB 31.544 31.544 30.681 0.863 RESID 70 (F): N 113.153 113.153 118.838 -5.685 RESID 70 (F): HA 4.760 4.760 4.665 0.095 RESID 70 (F): CA 56.067 56.067 55.606 0.461 RESID 70 (F): CB 39.334 39.334 38.796 0.538 RESID 70 (F): H 7.237 7.237 8.404 -1.167 RESID 71 (D): N 120.632 120.632 119.772 0.860 RESID 71 (D): HA 4.282 4.282 4.588 -0.306 RESID 71 (D): CA 55.907 55.907 54.322 1.585 RESID 71 (D): CB 41.099 41.099 38.619 2.480 RESID 71 (D): H 8.514 8.514 8.177 0.337 RESID 73 (G): H 8.510 8.510 7.925 0.585 RESID 74 (A): N 123.138 123.138 122.501 0.637 RESID 74 (A): HA 4.840 4.840 4.328 0.512 RESID 74 (A): CA 50.106 50.106 51.900 -1.794 RESID 74 (A): CB 20.264 20.264 18.332 1.932 RESID 74 (A): H 7.833 7.833 8.165 -0.332 RESID 75 (P): CB 31.456 31.456 30.985 0.471 RESID 79 (K): N 119.944 119.944 120.605 -0.661 RESID 79 (K): HA 3.940 3.940 4.350 -0.410 RESID 79 (K): CA 58.824 58.824 57.822 1.002 RESID 79 (K): CB 32.310 32.310 32.870 -0.560 RESID 79 (K): H 8.425 8.425 7.965 0.460 RESID 80 (V): N 116.231 116.231 120.156 -3.925 RESID 80 (V): HA 3.395 3.395 3.975 -0.580 RESID 80 (V): CA 64.913 64.913 65.144 -0.231 RESID 80 (V): CB 31.293 31.293 31.134 0.160 RESID 80 (V): H 6.338 6.338 8.318 -1.980 RESID 81 (V): N 118.082 118.082 117.547 0.535 RESID 81 (V): HA 3.185 3.185 3.594 -0.409 RESID 81 (V): CA 68.624 68.624 65.873 2.751 RESID 81 (V): CB 31.645 31.645 30.499 1.146 RESID 81 (V): H 7.362 7.362 8.021 -0.659 RESID 82 (E): N 117.196 117.196 119.875 -2.679 RESID 82 (E): HA 3.936 3.936 4.008 -0.072 RESID 82 (E): CA 59.494 59.494 59.959 -0.465 RESID 82 (E): CB 29.451 29.451 29.032 0.419 RESID 82 (E): H 7.878 7.878 7.892 -0.014 RESID 83 (D): N 121.828 121.828 120.306 1.522 RESID 83 (D): HA 4.239 4.239 4.152 0.087 RESID 83 (D): CA 57.279 57.279 56.310 0.968 RESID 83 (D): CB 38.149 38.149 39.199 -1.050 RESID 83 (D): H 8.156 8.156 7.806 0.350 RESID 84 (W): N 124.374 124.374 122.198 2.176 RESID 84 (W): HA 4.924 4.924 4.190 0.734 RESID 84 (W): CA 60.022 60.022 60.865 -0.843 RESID 84 (W): CB 29.810 29.810 29.761 0.049 RESID 84 (W): H 8.939 8.939 7.871 1.068 RESID 85 (L): N 117.918 117.918 117.107 0.811 RESID 85 (L): HA 3.760 3.760 3.935 -0.175 RESID 85 (L): CA 57.998 57.998 58.507 -0.508 RESID 85 (L): CB 41.329 41.329 41.491 -0.162 RESID 85 (L): H 8.723 8.723 8.091 0.632 RESID 86 (S): N 114.182 114.182 114.582 -0.400 RESID 86 (S): HA 4.187 4.187 4.178 0.009 RESID 86 (S): CA 61.997 61.997 61.990 0.007 RESID 86 (S): CB 62.984 62.984 63.314 -0.330 RESID 86 (S): H 8.067 8.067 8.069 -0.002 RESID 87 (L): N 125.441 125.441 122.456 2.985 RESID 87 (L): HA 4.210 4.210 4.135 0.075 RESID 87 (L): CA 58.937 58.937 58.276 0.661 RESID 87 (L): CB 42.579 42.579 41.628 0.951 RESID 87 (L): H 8.300 8.300 8.060 0.239 RESID 88 (V): N 116.784 116.784 120.029 -3.245 RESID 88 (V): HA 3.066 3.066 3.782 -0.716 RESID 88 (V): CA 66.385 66.385 67.371 -0.986 RESID 88 (V): CB 30.764 30.764 32.258 -1.494 RESID 88 (V): H 8.468 8.468 7.941 0.527 RESID 89 (K): N 118.569 118.569 118.313 0.256 RESID 89 (K): HA 4.025 4.025 4.196 -0.171 RESID 89 (K): CA 59.476 59.476 58.540 0.936 RESID 89 (K): CB 32.856 32.856 32.145 0.710 RESID 89 (K): H 7.652 7.652 8.476 -0.824 RESID 90 (A): N 119.043 119.043 121.439 -2.396 RESID 90 (A): HA 4.151 4.151 4.246 -0.095 RESID 90 (A): CA 55.045 55.045 53.733 1.312 RESID 90 (A): CB 18.454 18.454 19.784 -1.330 RESID 90 (A): H 7.616 7.616 7.867 -0.251 RESID 91 (K): N 117.654 117.654 120.234 -2.580 RESID 91 (K): HA 3.937 3.937 3.889 0.048 RESID 91 (K): CA 57.754 57.754 59.149 -1.395 RESID 91 (K): CB 30.163 30.163 31.947 -1.784 RESID 91 (K): H 8.658 8.658 8.503 0.155 RESID 92 (F): N 113.471 113.471 119.096 -5.625 RESID 92 (F): HA 4.619 4.619 4.382 0.237 RESID 92 (F): CA 58.595 58.595 59.316 -0.721 RESID 92 (F): CB 37.684 37.684 38.784 -1.100 RESID 92 (F): H 7.472 7.472 8.061 -0.589 RESID 93 (C): N 117.138 117.138 118.121 -0.983 RESID 93 (C): HA 4.363 4.363 3.924 0.439 RESID 93 (C): CA 61.964 61.964 59.672 2.292 RESID 93 (C): CB 27.478 27.478 26.830 0.648 RESID 93 (C): H 7.562 7.562 7.385 0.177 RESID 94 (E): N 118.594 118.594 119.581 -0.987 RESID 94 (E): HA 4.127 4.127 4.349 -0.222 RESID 94 (E): CA 58.041 58.041 56.423 1.618 RESID 94 (E): CB 30.073 30.073 30.511 -0.438 RESID 94 (E): H 8.236 8.236 8.177 0.059 RESID 95 (A): N 121.081 121.081 123.468 -2.387 RESID 95 (A): HA 4.877 4.877 4.782 0.096 RESID 95 (A): CA 49.369 49.369 49.225 0.144 RESID 95 (A): CB 18.124 18.124 19.944 -1.820 RESID 95 (A): H 7.898 7.898 8.014 -0.116 RESID 96 (P): HA 4.823 4.823 4.402 0.421 RESID 96 (P): CA 63.967 63.967 63.376 0.591 RESID 96 (P): CB 31.556 31.556 30.415 1.141 RESID 97 (G): N 113.478 113.478 113.748 -0.270 RESID 97 (G): CA 45.699 45.699 45.812 -0.112 RESID 97 (G): H 9.198 9.198 8.297 0.901 RESID 98 (S): N 115.643 115.643 114.506 1.137 RESID 98 (S): HA 4.560 4.560 4.236 0.324 RESID 98 (S): CA 58.923 58.923 59.713 -0.790 RESID 98 (S): CB 64.427 64.427 64.113 0.314 RESID 98 (S): H 8.066 8.066 7.969 0.097 RESID 99 (C): N 115.484 115.484 116.954 -1.470 RESID 99 (C): HA 5.397 5.397 4.995 0.402 RESID 99 (C): CA 55.787 55.787 57.925 -2.138 RESID 99 (C): CB 29.985 29.985 31.244 -1.259 RESID 99 (C): H 7.532 7.532 8.125 -0.593 RESID 100 (V): N 128.065 128.065 117.562 10.503 RESID 100 (V): HA 4.308 4.308 4.255 0.053 RESID 100 (V): CA 61.631 61.631 60.205 1.426 RESID 100 (V): CB 34.384 34.384 31.826 2.558 RESID 100 (V): H 8.392 8.392 8.113 0.279 RESID 101 (A): N 130.346 130.346 130.222 0.124 RESID 101 (A): HA 5.760 5.760 4.996 0.764 RESID 101 (A): CA 50.101 50.101 51.329 -1.228 RESID 101 (A): CB 21.118 21.118 19.146 1.972 RESID 101 (A): H 8.882 8.882 8.211 0.671 RESID 102 (V): N 120.866 120.866 117.565 3.301 RESID 102 (V): HA 5.623 5.623 4.735 0.888 RESID 102 (V): CA 58.795 58.795 60.110 -1.315 RESID 102 (V): CB 35.140 35.140 35.973 -0.833 RESID 102 (V): H 9.359 9.359 8.941 0.418 RESID 103 (H): N 120.019 120.019 121.930 -1.911 RESID 103 (H): HA 4.783 4.783 4.764 0.019 RESID 103 (H): CA 55.292 55.292 57.204 -1.912 RESID 103 (H): CB 33.032 33.032 31.723 1.309 RESID 103 (H): H 8.749 8.749 8.642 0.107 RESID 104 (C): N 118.175 118.175 122.510 -4.335 RESID 104 (C): HA 4.697 4.697 4.762 -0.065 RESID 104 (C): CA 56.265 56.265 57.429 -1.164 RESID 104 (C): CB 33.179 33.179 30.598 2.581 RESID 104 (C): H 8.428 8.428 7.876 0.552 RESID 105 (V): N 125.962 125.962 126.251 -0.289 RESID 105 (V): HA 4.219 4.219 4.013 0.206 RESID 105 (V): CA 66.483 66.483 64.501 1.982 RESID 105 (V): CB 32.383 32.383 32.508 -0.125 RESID 105 (V): H 8.422 8.422 8.672 -0.250 RESID 106 (A): N 123.180 123.180 119.789 3.391 RESID 106 (A): HA 4.695 4.695 4.355 0.340 RESID 106 (A): CA 52.862 52.862 52.446 0.416 RESID 106 (A): CB 20.123 20.123 19.584 0.538 RESID 106 (A): H 9.997 9.997 8.268 1.729 RESID 107 (G): N 109.076 109.076 107.087 1.989 RESID 107 (G): CA 46.619 46.619 45.429 1.190 RESID 107 (G): H 8.019 8.019 7.894 0.125 RESID 108 (L): N 117.413 117.413 124.396 -6.983 RESID 108 (L): HA 4.464 4.464 3.739 0.725 RESID 108 (L): CA 55.782 55.782 57.526 -1.744 RESID 108 (L): CB 45.820 45.820 41.235 4.585 RESID 108 (L): H 7.598 7.598 8.105 -0.507 RESID 109 (G): N 111.143 111.143 103.488 7.655 RESID 109 (G): CA 47.641 47.641 45.768 1.873 RESID 109 (G): H 10.576 10.576 8.207 2.369 RESID 110 (R): N 127.464 127.464 122.568 4.896 RESID 110 (R): HA 3.555 3.555 3.818 -0.263 RESID 110 (R): CA 60.426 60.426 59.434 0.993 RESID 110 (R): CB 32.183 32.183 29.825 2.358 RESID 110 (R): H 10.234 10.234 8.375 1.859 RESID 112 (P): HA 3.884 3.884 4.295 -0.411 RESID 112 (P): CA 66.532 66.532 65.403 1.129 RESID 112 (P): CB 30.909 30.909 31.543 -0.634 RESID 113 (V): N 116.720 116.720 119.690 -2.970 RESID 113 (V): HA 3.560 3.560 3.631 -0.071 RESID 113 (V): CA 66.730 66.730 67.152 -0.422 RESID 113 (V): CB 30.523 30.523 31.425 -0.902 RESID 113 (V): H 8.340 8.340 8.418 -0.078 RESID 114 (L): N 119.045 119.045 119.366 -0.321 RESID 114 (L): HA 3.658 3.658 4.167 -0.509 RESID 114 (L): CA 58.030 58.030 58.464 -0.434 RESID 114 (L): CB 38.799 38.799 41.925 -3.126 RESID 114 (L): H 6.990 6.990 8.368 -1.378 RESID 115 (V): N 120.270 120.270 116.198 4.072 RESID 115 (V): HA 3.043 3.043 3.434 -0.391 RESID 115 (V): CA 67.509 67.509 66.081 1.428 RESID 115 (V): CB 30.787 30.787 31.156 -0.369 RESID 115 (V): H 7.188 7.188 7.764 -0.576 RESID 116 (A): N 121.280 121.280 123.337 -2.057 RESID 116 (A): HA 3.761 3.761 4.041 -0.280 RESID 116 (A): CA 55.857 55.857 55.059 0.798 RESID 116 (A): CB 17.868 17.868 18.460 -0.592 RESID 116 (A): H 8.649 8.649 8.074 0.575 RESID 117 (L): N 116.557 116.557 120.193 -3.636 RESID 117 (L): HA 3.768 3.768 3.822 -0.054 RESID 117 (L): CA 58.360 58.360 57.694 0.666 RESID 117 (L): CB 43.067 43.067 40.700 2.367 RESID 117 (L): H 8.048 8.048 7.403 0.645 RESID 118 (A): N 119.916 119.916 119.930 -0.014 RESID 118 (A): HA 4.069 4.069 3.555 0.514 RESID 118 (A): CA 55.364 55.364 54.321 1.044 RESID 118 (A): CB 18.627 18.627 17.350 1.277 RESID 118 (A): H 7.691 7.691 6.689 1.002 RESID 119 (L): N 116.962 116.962 119.924 -2.962 RESID 119 (L): HA 3.875 3.875 4.050 -0.175 RESID 119 (L): CA 58.425 58.425 57.530 0.895 RESID 119 (L): CB 39.785 39.785 41.687 -1.901 RESID 119 (L): H 7.988 7.988 7.576 0.412 RESID 120 (I): N 123.209 123.209 120.156 3.053 RESID 120 (I): HA 4.749 4.749 3.907 0.842 RESID 120 (I): CA 64.104 64.104 63.936 0.168 RESID 120 (I): CB 39.242 39.242 37.446 1.796 RESID 120 (I): H 8.643 8.643 8.054 0.589 RESID 121 (E): N 121.219 121.219 119.256 1.963 RESID 121 (E): HA 4.508 4.508 3.898 0.610 RESID 121 (E): CA 59.139 59.139 59.518 -0.379 RESID 121 (E): CB 29.233 29.233 28.892 0.341 RESID 121 (E): H 8.680 8.680 7.802 0.878 RESID 122 (S): N 114.306 114.306 113.550 0.756 RESID 122 (S): HA 4.783 4.783 4.282 0.501 RESID 122 (S): CA 58.581 58.581 59.865 -1.284 RESID 122 (S): CB 64.656 64.656 63.402 1.254 RESID 122 (S): H 7.834 7.834 8.013 -0.179 RESID 123 (G): N 108.666 108.666 110.655 -1.989 RESID 123 (G): CA 45.080 45.080 44.773 0.307 RESID 123 (G): H 7.902 7.902 8.211 -0.309 RESID 124 (M): N 123.358 123.358 119.976 3.382 RESID 124 (M): HA 4.258 4.258 4.647 -0.389 RESID 124 (M): CA 56.698 56.698 53.337 3.361 RESID 124 (M): CB 34.104 34.104 36.162 -2.058 RESID 124 (M): H 7.970 7.970 7.742 0.228 RESID 125 (K): N 125.848 125.848 124.065 1.783 RESID 125 (K): HA 4.294 4.294 4.320 -0.026 RESID 125 (K): CA 56.909 56.909 56.457 0.452 RESID 125 (K): CB 32.737 32.737 32.166 0.571 RESID 125 (K): H 8.903 8.903 8.448 0.455 RESID 126 (Y): N 124.016 124.016 128.092 -4.076 RESID 126 (Y): HA 4.060 4.060 3.919 0.141 RESID 126 (Y): CA 61.734 61.734 62.333 -0.598 RESID 126 (Y): CB 37.942 37.942 37.740 0.202 RESID 126 (Y): H 9.242 9.242 9.108 0.134 RESID 127 (E): N 119.702 119.702 117.838 1.864 RESID 127 (E): HA 3.393 3.393 3.223 0.170 RESID 127 (E): CA 60.215 60.215 59.574 0.641 RESID 127 (E): CB 28.985 28.985 28.674 0.311 RESID 127 (E): H 9.102 9.102 8.567 0.535 RESID 128 (D): N 118.661 118.661 119.299 -0.638 RESID 128 (D): HA 4.411 4.411 4.325 0.086 RESID 128 (D): CA 56.574 56.574 56.918 -0.344 RESID 128 (D): CB 40.106 40.106 40.380 -0.274 RESID 128 (D): H 6.782 6.782 8.060 -1.278 RESID 129 (A): N 125.068 125.068 122.184 2.884 RESID 129 (A): HA 4.227 4.227 3.988 0.239 RESID 129 (A): CA 55.412 55.412 55.267 0.145 RESID 129 (A): CB 18.312 18.312 18.401 -0.089 RESID 129 (A): H 8.365 8.365 8.378 -0.013 RESID 130 (I): N 115.533 115.533 119.326 -3.793 RESID 130 (I): HA 3.491 3.491 3.655 -0.164 RESID 130 (I): CA 64.116 64.116 62.772 1.344 RESID 130 (I): CB 36.786 36.786 36.288 0.498 RESID 130 (I): H 8.044 8.044 8.119 -0.075 RESID 131 (Q): N 118.503 118.503 118.055 0.448 RESID 131 (Q): HA 4.016 4.016 3.982 0.034 RESID 131 (Q): CA 58.791 58.791 58.442 0.349 RESID 131 (Q): CB 28.439 28.439 27.929 0.510 RESID 131 (Q): H 7.426 7.426 8.004 -0.578 RESID 132 (F): N 120.679 120.679 121.368 -0.689 RESID 132 (F): HA 4.323 4.323 4.274 0.049 RESID 132 (F): CA 60.175 60.175 60.466 -0.291 RESID 132 (F): CB 39.850 39.850 39.162 0.688 RESID 132 (F): H 8.416 8.416 7.796 0.620 RESID 133 (I): N 116.466 116.466 116.452 0.014 RESID 133 (I): HA 3.489 3.489 3.558 -0.069 RESID 133 (I): CA 63.997 63.997 64.234 -0.237 RESID 133 (I): CB 37.561 37.561 37.732 -0.171 RESID 133 (I): H 7.964 7.964 8.208 -0.244 RESID 134 (R): N 119.204 119.204 120.938 -1.734 RESID 134 (R): HA 4.322 4.322 4.429 -0.107 RESID 134 (R): CA 59.160 59.160 58.319 0.841 RESID 134 (R): CB 30.212 30.212 31.052 -0.840 RESID 134 (R): H 8.449 8.449 8.508 -0.059 RESID 135 (Q): N 117.511 117.511 119.226 -1.715 RESID 135 (Q): HA 4.037 4.037 4.040 -0.003 RESID 135 (Q): CA 58.337 58.337 58.523 -0.186 RESID 135 (Q): CB 28.439 28.439 28.590 -0.151 RESID 135 (Q): H 7.829 7.829 8.064 -0.235 RESID 136 (K): N 116.364 116.364 115.621 0.743 RESID 136 (K): HA 4.294 4.294 4.221 0.073 RESID 136 (K): CA 56.209 56.209 56.111 0.098 RESID 136 (K): CB 32.979 32.979 32.711 0.268 RESID 136 (K): H 7.280 7.280 7.538 -0.258 RESID 139 (G): CA 44.845 44.845 45.760 -0.915 RESID 140 (A): N 121.841 121.841 121.703 0.138 RESID 140 (A): HA 4.356 4.356 4.198 0.158 RESID 140 (A): CA 53.327 53.327 54.384 -1.057 RESID 140 (A): CB 19.574 19.574 19.202 0.372 RESID 140 (A): H 7.553 7.553 7.453 0.100 RESID 141 (I): N 113.228 113.228 116.615 -3.387 RESID 141 (I): HA 3.338 3.338 3.953 -0.615 RESID 141 (I): CA 65.889 65.889 61.863 4.026 RESID 141 (I): CB 34.188 34.188 38.792 -4.604 RESID 141 (I): H 8.744 8.744 8.231 0.513 RESID 142 (N): N 126.808 126.808 114.853 11.955 RESID 142 (N): HA 4.723 4.723 4.465 0.258 RESID 142 (N): CA 52.083 52.083 53.818 -1.735 RESID 142 (N): CB 37.930 37.930 38.767 -0.837 RESID 142 (N): H 8.538 8.538 7.824 0.714 RESID 144 (K): HA 4.167 4.167 3.909 0.258 RESID 145 (Q): N 120.931 120.931 117.269 3.662 RESID 145 (Q): HA 3.735 3.735 4.148 -0.413 RESID 145 (Q): CA 58.835 58.835 58.005 0.830 RESID 145 (Q): CB 27.803 27.803 28.469 -0.666 RESID 145 (Q): H 8.737 8.737 8.137 0.600 RESID 146 (L): N 122.433 122.433 121.446 0.987 RESID 146 (L): HA 3.975 3.975 4.195 -0.220 RESID 146 (L): CA 59.013 59.013 59.245 -0.232 RESID 146 (L): CB 41.796 41.796 41.925 -0.129 RESID 146 (L): H 8.917 8.917 8.349 0.568 RESID 147 (T): N 115.378 115.378 112.889 2.489 RESID 147 (T): HA 3.936 3.936 3.922 0.014 RESID 147 (T): CA 66.512 66.512 65.374 1.139 RESID 147 (T): CB 68.865 68.865 68.225 0.640 RESID 147 (T): H 7.948 7.948 8.544 -0.596 RESID 148 (Y): N 120.402 120.402 123.500 -3.098 RESID 148 (Y): HA 4.082 4.082 4.111 -0.029 RESID 148 (Y): CA 61.195 61.195 61.239 -0.044 RESID 148 (Y): CB 37.977 37.977 38.079 -0.102 RESID 148 (Y): H 7.366 7.366 7.681 -0.315 RESID 149 (L): N 119.957 119.957 118.568 1.389 RESID 149 (L): HA 3.728 3.728 3.411 0.317 RESID 149 (L): CA 57.541 57.541 56.185 1.356 RESID 149 (L): CB 42.563 42.563 40.362 2.201 RESID 149 (L): H 7.968 7.968 7.453 0.515 RESID 150 (E): N 120.132 120.132 117.849 2.283 RESID 150 (E): HA 2.383 2.383 3.547 -1.164 RESID 150 (E): CA 58.462 58.462 58.606 -0.144 RESID 150 (E): CB 29.581 29.581 29.416 0.165 RESID 150 (E): H 8.305 8.305 7.129 1.176 RESID 151 (K): N 114.600 114.600 115.152 -0.552 RESID 151 (K): HA 4.071 4.071 4.225 -0.154 RESID 151 (K): CA 55.632 55.632 56.333 -0.701 RESID 151 (K): CB 32.947 32.947 33.556 -0.609 RESID 151 (K): H 7.106 7.106 7.369 -0.263 RESID 152 (Y): N 123.664 123.664 121.910 1.754 RESID 152 (Y): HA 3.775 3.775 4.156 -0.381 RESID 152 (Y): CA 59.659 59.659 59.128 0.531 RESID 152 (Y): CB 38.245 38.245 38.980 -0.735 RESID 152 (Y): H 7.187 7.187 7.381 -0.194 RESID 153 (R): N 130.321 130.321 124.998 5.323 RESID 153 (R): HA 4.765 4.765 4.522 0.243 RESID 153 (R): CA 51.513 51.513 51.934 -0.421 RESID 153 (R): CB 30.180 30.180 32.285 -2.104 RESID 153 (R): H 7.760 7.760 7.710 0.050 RESID 154 (P): HA 4.640 4.640 4.652 -0.012 RESID 154 (P): CA 62.055 62.055 62.622 -0.567 RESID 154 (P): CB 33.603 33.603 32.292 1.311 RESID 155 (K): N 122.066 122.066 124.399 -2.333 RESID 155 (K): HA 4.438 4.438 4.086 0.352 RESID 155 (K): CA 55.923 55.923 56.507 -0.584 RESID 155 (K): CB 33.443 33.443 32.379 1.064 RESID 155 (K): H 9.586 9.586 8.697 0.889 RESID 156 (Q): N 117.702 117.702 116.600 1.102 RESID 156 (Q): HA 4.366 4.366 4.386 -0.020 RESID 156 (Q): CA 56.549 56.549 57.190 -0.641 RESID 156 (Q): CB 26.728 26.728 27.291 -0.563 RESID 156 (Q): H 8.334 8.334 8.476 -0.142 RESID 157 (R): N 117.466 117.466 118.953 -1.487 RESID 157 (R): HA 4.155 4.155 4.397 -0.242 RESID 157 (R): CA 58.022 58.022 57.973 0.049 RESID 157 (R): CB 30.769 30.769 30.906 -0.137 RESID 157 (R): H 8.983 8.983 8.591 0.392 RESID 158 (L): N 117.973 117.973 119.151 -1.178 RESID 158 (L): HA 4.629 4.629 4.376 0.253 RESID 158 (L): CA 53.469 53.469 57.366 -3.897 RESID 158 (L): CB 41.505 41.505 42.455 -0.950 RESID 158 (L): H 8.123 8.123 7.770 0.353 RESID 161 (K): HA 4.113 4.113 4.446 -0.333 RESID 161 (K): CA 56.487 56.487 54.548 1.939 RESID 161 (K): CB 33.174 33.174 34.208 -1.034 RESID 161 (K): H 7.856 7.856 7.301 0.555 N HA C CA CB H RESID 8 (A): -0.029 -0.280 ----- 0.771 -1.231 0.100 RESID 9 (P): ----- 0.308 ----- 0.280 -0.129 ----- RESID 10 (V): -0.975 -0.030 ----- -0.266 0.632 0.140 RESID 11 (E): 0.576 -0.035 ----- -0.401 0.558 -0.071 RESID 12 (V): -1.370 -0.240 ----- 2.161 0.568 0.132 RESID 13 (S): -1.597 0.521 ----- -1.599 1.324 0.341 RESID 14 (Y): -2.984 0.069 ----- 0.024 1.644 -0.299 RESID 15 (K): 6.328 -0.561 ----- -0.231 -2.469 0.519 RESID 16 (H): 5.210 -0.220 ----- 1.336 -0.921 0.568 RESID 17 (M): 3.291 -2.600 ----- 0.974 -0.212 0.427 RESID 18 (R): 1.299 -0.308 ----- 0.229 0.220 -2.700 RESID 19 (F): -1.119 0.888 ----- -0.159 -0.157 -0.138 RESID 20 (L): 1.096 -0.174 ----- -1.168 2.095 -0.676 RESID 21 (I): 4.004 -0.110 ----- 1.901 0.575 0.236 RESID 25 (P): ----- -0.223 ----- -1.718 0.370 ----- RESID 26 (T): 15.868 ----- ----- ----- ----- -1.196 RESID 28 (A): ----- 0.176 ----- 0.218 -0.032 ----- RESID 29 (T): -7.259 0.540 ----- -1.347 -0.371 0.179 RESID 30 (L): 2.921 -0.143 ----- 0.342 2.064 -0.857 RESID 31 (S): -3.147 ----- ----- ----- ----- -1.412 RESID 32 (T): 0.561 -0.045 ----- -0.551 -0.288 -0.343 RESID 33 (F): 1.067 -0.070 ----- 0.520 1.336 -0.482 RESID 34 (I): 0.128 0.230 ----- 1.661 -5.629 -0.202 RESID 35 (E): -0.230 -0.041 ----- -0.001 0.396 -0.034 RESID 36 (D): 0.669 0.082 ----- 0.804 -0.224 -0.268 RESID 37 (L): 2.412 -0.443 ----- 0.748 -1.049 0.450 RESID 38 (K): -2.253 0.029 ----- -0.150 -0.442 0.447 RESID 39 (K): 4.404 0.075 ----- 0.571 0.358 -0.054 RESID 40 (Y): -4.548 0.107 ----- -0.059 1.188 -0.266 RESID 41 (G): 5.217 ----- ----- 1.782 ----- 0.458 RESID 42 (A): 0.473 0.162 ----- 0.295 -0.747 0.219 RESID 43 (T): -5.138 0.085 ----- -0.502 0.912 -0.275 RESID 44 (T): 1.226 0.326 ----- 0.399 0.475 -0.021 RESID 45 (V): 2.962 0.218 ----- 0.524 2.550 0.367 RESID 46 (V): 7.690 0.022 ----- -0.954 2.526 0.367 RESID 47 (R): 10.851 0.281 ----- -0.941 0.870 1.119 RESID 49 (C): ----- -0.865 ----- -1.418 12.178 ----- RESID 50 (E): -6.354 -0.097 ----- -0.415 2.143 0.175 RESID 51 (V): 4.270 -0.728 ----- 1.946 0.026 0.615 RESID 52 (T): 3.757 0.066 ----- -0.176 0.466 0.924 RESID 53 (Y): -1.409 -0.018 ----- -1.013 0.163 -0.405 RESID 54 (D): -0.113 0.104 ----- -0.249 -1.005 0.802 RESID 55 (K): 0.797 -0.042 ----- 1.380 0.585 0.187 RESID 56 (T): 2.000 -0.431 ----- 5.155 -1.304 -0.021 RESID 57 (P): ----- -0.125 ----- 0.428 0.243 ----- RESID 58 (L): 0.109 0.017 ----- 2.131 -0.113 -0.926 RESID 59 (E): -0.156 0.306 ----- 0.195 0.084 -0.962 RESID 60 (K): 0.912 -0.133 ----- 1.284 0.010 0.416 RESID 61 (D): 1.112 0.257 ----- -0.133 1.199 -0.402 RESID 62 (G): -1.526 ----- ----- 0.281 ----- 0.179 RESID 63 (I): 3.374 0.194 ----- -0.587 -0.900 0.169 RESID 64 (T): 1.676 -0.056 ----- 1.076 0.972 -0.489 RESID 65 (V): 0.569 0.958 ----- -1.126 0.889 0.259 RESID 66 (V): 0.958 0.144 ----- -0.576 2.368 1.208 RESID 67 (D): 2.463 0.722 ----- 2.330 1.988 1.025 RESID 68 (W): 3.958 0.825 ----- -1.828 -1.617 0.980 RESID 69 (P): ----- -0.685 ----- -0.044 0.863 ----- RESID 70 (F): -5.685 0.095 ----- 0.461 0.538 -1.167 RESID 71 (D): 0.860 -0.306 ----- 1.585 2.480 0.337 RESID 73 (G): ----- ----- ----- ----- ----- 0.585 RESID 74 (A): 0.637 0.512 ----- -1.794 1.932 -0.332 RESID 75 (P): ----- ----- ----- ----- 0.471 ----- RESID 79 (K): -0.661 -0.410 ----- 1.002 -0.560 0.460 RESID 80 (V): -3.925 -0.580 ----- -0.231 0.160 -1.980 RESID 81 (V): 0.535 -0.409 ----- 2.751 1.146 -0.659 RESID 82 (E): -2.679 -0.072 ----- -0.465 0.419 -0.014 RESID 83 (D): 1.522 0.087 ----- 0.968 -1.050 0.350 RESID 84 (W): 2.176 0.734 ----- -0.843 0.049 1.068 RESID 85 (L): 0.811 -0.175 ----- -0.508 -0.162 0.632 RESID 86 (S): -0.400 0.009 ----- 0.007 -0.330 -0.002 RESID 87 (L): 2.985 0.075 ----- 0.661 0.951 0.239 RESID 88 (V): -3.245 -0.716 ----- -0.986 -1.494 0.527 RESID 89 (K): 0.256 -0.171 ----- 0.936 0.710 -0.824 RESID 90 (A): -2.396 -0.095 ----- 1.312 -1.330 -0.251 RESID 91 (K): -2.580 0.048 ----- -1.395 -1.784 0.155 RESID 92 (F): -5.625 0.237 ----- -0.721 -1.100 -0.589 RESID 93 (C): -0.983 0.439 ----- 2.292 0.648 0.177 RESID 94 (E): -0.987 -0.222 ----- 1.618 -0.438 0.059 RESID 95 (A): -2.387 0.096 ----- 0.144 -1.820 -0.116 RESID 96 (P): ----- 0.421 ----- 0.591 1.141 ----- RESID 97 (G): -0.270 ----- ----- -0.112 ----- 0.901 RESID 98 (S): 1.137 0.324 ----- -0.790 0.314 0.097 RESID 99 (C): -1.470 0.402 ----- -2.138 -1.259 -0.593 RESID 100 (V): 10.503 0.053 ----- 1.426 2.558 0.279 RESID 101 (A): 0.124 0.764 ----- -1.228 1.972 0.671 RESID 102 (V): 3.301 0.888 ----- -1.315 -0.833 0.418 RESID 103 (H): -1.911 0.019 ----- -1.912 1.309 0.107 RESID 104 (C): -4.335 -0.065 ----- -1.164 2.581 0.552 RESID 105 (V): -0.289 0.206 ----- 1.982 -0.125 -0.250 RESID 106 (A): 3.391 0.340 ----- 0.416 0.538 1.729 RESID 107 (G): 1.989 ----- ----- 1.190 ----- 0.125 RESID 108 (L): -6.983 0.725 ----- -1.744 4.585 -0.507 RESID 109 (G): 7.655 ----- ----- 1.873 ----- 2.369 RESID 110 (R): 4.896 -0.263 ----- 0.993 2.358 1.859 RESID 112 (P): ----- -0.411 ----- 1.129 -0.634 ----- RESID 113 (V): -2.970 -0.071 ----- -0.422 -0.902 -0.078 RESID 114 (L): -0.321 -0.509 ----- -0.434 -3.126 -1.378 RESID 115 (V): 4.072 -0.391 ----- 1.428 -0.369 -0.576 RESID 116 (A): -2.057 -0.280 ----- 0.798 -0.592 0.575 RESID 117 (L): -3.636 -0.054 ----- 0.666 2.367 0.645 RESID 118 (A): -0.014 0.514 ----- 1.044 1.277 1.002 RESID 119 (L): -2.962 -0.175 ----- 0.895 -1.901 0.412 RESID 120 (I): 3.053 0.842 ----- 0.168 1.796 0.589 RESID 121 (E): 1.963 0.610 ----- -0.379 0.341 0.878 RESID 122 (S): 0.756 0.501 ----- -1.284 1.254 -0.179 RESID 123 (G): -1.989 ----- ----- 0.307 ----- -0.309 RESID 124 (M): 3.382 -0.389 ----- 3.361 -2.058 0.228 RESID 125 (K): 1.783 -0.026 ----- 0.452 0.571 0.455 RESID 126 (Y): -4.076 0.141 ----- -0.598 0.202 0.134 RESID 127 (E): 1.864 0.170 ----- 0.641 0.311 0.535 RESID 128 (D): -0.638 0.086 ----- -0.344 -0.274 -1.278 RESID 129 (A): 2.884 0.239 ----- 0.145 -0.089 -0.013 RESID 130 (I): -3.793 -0.164 ----- 1.344 0.498 -0.075 RESID 131 (Q): 0.448 0.034 ----- 0.349 0.510 -0.578 RESID 132 (F): -0.689 0.049 ----- -0.291 0.688 0.620 RESID 133 (I): 0.014 -0.069 ----- -0.237 -0.171 -0.244 RESID 134 (R): -1.734 -0.107 ----- 0.841 -0.840 -0.059 RESID 135 (Q): -1.715 -0.003 ----- -0.186 -0.151 -0.235 RESID 136 (K): 0.743 0.073 ----- 0.098 0.268 -0.258 RESID 139 (G): ----- ----- ----- -0.915 ----- ----- RESID 140 (A): 0.138 0.158 ----- -1.057 0.372 0.100 RESID 141 (I): -3.387 -0.615 ----- 4.026 -4.604 0.513 RESID 142 (N): 11.955 0.258 ----- -1.735 -0.837 0.714 RESID 144 (K): ----- 0.258 ----- ----- ----- ----- RESID 145 (Q): 3.662 -0.413 ----- 0.830 -0.666 0.600 RESID 146 (L): 0.987 -0.220 ----- -0.232 -0.129 0.568 RESID 147 (T): 2.489 0.014 ----- 1.139 0.640 -0.596 RESID 148 (Y): -3.098 -0.029 ----- -0.044 -0.102 -0.315 RESID 149 (L): 1.389 0.317 ----- 1.356 2.201 0.515 RESID 150 (E): 2.283 -1.164 ----- -0.144 0.165 1.176 RESID 151 (K): -0.552 -0.154 ----- -0.701 -0.609 -0.263 RESID 152 (Y): 1.754 -0.381 ----- 0.531 -0.735 -0.194 RESID 153 (R): 5.323 0.243 ----- -0.421 -2.104 0.050 RESID 154 (P): ----- -0.012 ----- -0.567 1.311 ----- RESID 155 (K): -2.333 0.352 ----- -0.584 1.064 0.889 RESID 156 (Q): 1.102 -0.020 ----- -0.641 -0.563 -0.142 RESID 157 (R): -1.487 -0.242 ----- 0.049 -0.137 0.392 RESID 158 (L): -1.178 0.253 ----- -3.897 -0.950 0.353 RESID 161 (K): ----- -0.333 ----- 1.939 -1.034 0.555 DATA CS_STAT_INFO N RMS: 3.632 ppm Count: 125 Average Difference: -0.587 +/- 3.598 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 145 Average Difference: -0.050 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 135 Average Difference: -0.201 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.755 ppm Count: 129 Average Difference: -0.249 +/- 1.744 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 127 Average Difference: -0.100 +/- 0.693 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.391 -0.044 RESID 7 (P): CA 62.538 62.538 62.887 -0.349 RESID 7 (P): CB 31.792 31.792 32.513 -0.721 RESID 8 (A): N 126.708 126.708 127.016 -0.308 RESID 8 (A): HA 4.611 4.611 4.877 -0.266 RESID 8 (A): CA 50.308 50.308 49.851 0.457 RESID 8 (A): CB 18.205 18.205 19.071 -0.866 RESID 8 (A): H 8.399 8.399 8.327 0.072 RESID 9 (P): HA 4.651 4.651 4.350 0.301 RESID 9 (P): CA 62.583 62.583 62.384 0.199 RESID 9 (P): CB 32.511 32.511 32.786 -0.275 RESID 10 (V): N 118.581 118.581 119.575 -0.994 RESID 10 (V): HA 4.301 4.301 4.323 -0.022 RESID 10 (V): CA 60.833 60.833 61.528 -0.695 RESID 10 (V): CB 34.677 34.677 34.486 0.191 RESID 10 (V): H 8.025 8.025 8.078 -0.053 RESID 11 (E): N 129.673 129.673 129.390 0.283 RESID 11 (E): HA 5.085 5.085 4.954 0.131 RESID 11 (E): CA 54.747 54.747 54.904 -0.157 RESID 11 (E): CB 32.129 32.129 31.422 0.707 RESID 11 (E): H 8.723 8.723 8.827 -0.104 RESID 12 (V): N 127.093 127.093 128.565 -1.472 RESID 12 (V): HA 4.283 4.283 4.472 -0.189 RESID 12 (V): CA 61.596 61.596 59.839 1.757 RESID 12 (V): CB 34.546 34.546 33.547 0.999 RESID 12 (V): H 9.247 9.247 8.620 0.627 RESID 13 (S): N 123.385 123.385 125.189 -1.804 RESID 13 (S): HA 5.302 5.302 4.869 0.433 RESID 13 (S): CA 56.409 56.409 57.868 -1.459 RESID 13 (S): CB 64.981 64.981 63.554 1.427 RESID 13 (S): H 9.001 9.001 8.344 0.657 RESID 14 (Y): N 124.413 124.413 128.651 -4.238 RESID 14 (Y): HA 4.537 4.537 4.590 -0.053 RESID 14 (Y): CA 58.233 58.233 57.815 0.418 RESID 14 (Y): CB 41.579 41.579 39.823 1.756 RESID 14 (Y): H 8.347 8.347 8.909 -0.562 RESID 15 (K): N 125.130 125.130 120.267 4.863 RESID 15 (K): HA 3.399 3.399 3.987 -0.588 RESID 15 (K): CA 58.374 58.374 58.485 -0.111 RESID 15 (K): CB 29.894 29.894 32.259 -2.365 RESID 15 (K): H 8.820 8.820 8.184 0.636 RESID 16 (H): N 121.278 121.278 117.810 3.468 RESID 16 (H): HA 4.450 4.450 4.672 -0.222 RESID 16 (H): CA 56.738 56.738 55.242 1.496 RESID 16 (H): CB 30.229 30.229 29.867 0.362 RESID 16 (H): H 8.784 8.784 8.167 0.617 RESID 17 (M): N 120.113 120.113 114.305 5.808 RESID 17 (M): HA 2.326 2.326 4.798 -2.472 RESID 17 (M): CA 54.714 54.714 55.096 -0.382 RESID 17 (M): CB 34.848 34.848 35.738 -0.890 RESID 17 (M): H 8.106 8.106 7.350 0.756 RESID 18 (R): N 121.252 121.252 122.007 -0.755 RESID 18 (R): HA 4.839 4.839 5.300 -0.461 RESID 18 (R): CA 56.794 56.794 56.162 0.632 RESID 18 (R): CB 33.816 33.816 33.161 0.655 RESID 18 (R): H 5.904 5.904 8.411 -2.507 RESID 19 (F): N 121.195 121.195 123.465 -2.270 RESID 19 (F): HA 6.000 6.000 5.308 0.692 RESID 19 (F): CA 55.618 55.618 55.386 0.232 RESID 19 (F): CB 43.616 43.616 42.878 0.738 RESID 19 (F): H 9.178 9.178 9.357 -0.179 RESID 20 (L): N 123.804 123.804 121.766 2.038 RESID 20 (L): HA 5.110 5.110 5.177 -0.067 RESID 20 (L): CA 52.568 52.568 54.051 -1.483 RESID 20 (L): CB 46.883 46.883 44.943 1.940 RESID 20 (L): H 8.601 8.601 9.368 -0.767 RESID 21 (I): N 126.661 126.661 123.655 3.006 RESID 21 (I): HA 5.131 5.131 5.342 -0.211 RESID 21 (I): CA 60.828 60.828 59.362 1.466 RESID 21 (I): CB 38.209 38.209 37.627 0.582 RESID 21 (I): H 9.323 9.323 9.136 0.187 RESID 25 (P): HA 4.329 4.329 4.456 -0.127 RESID 25 (P): CA 61.818 61.818 64.421 -2.603 RESID 25 (P): CB 32.524 32.524 31.817 0.707 RESID 26 (T): N 131.812 131.812 114.996 16.816 RESID 26 (T): H 6.781 6.781 8.146 -1.365 RESID 28 (A): HA 4.344 4.344 4.192 0.152 RESID 28 (A): CA 54.021 54.021 53.942 0.079 RESID 28 (A): CB 19.183 19.183 19.119 0.064 RESID 29 (T): N 104.375 104.375 110.955 -6.580 RESID 29 (T): HA 4.847 4.847 4.368 0.479 RESID 29 (T): CA 60.370 60.370 61.739 -1.369 RESID 29 (T): CB 69.135 69.135 70.522 -1.387 RESID 29 (T): H 7.642 7.642 7.476 0.166 RESID 30 (L): N 124.383 124.383 120.788 3.595 RESID 30 (L): HA 4.013 4.013 3.923 0.090 RESID 30 (L): CA 57.711 57.711 57.337 0.374 RESID 30 (L): CB 42.354 42.354 40.498 1.856 RESID 30 (L): H 7.356 7.356 7.720 -0.364 RESID 31 (S): N 111.792 111.792 114.221 -2.429 RESID 31 (S): H 6.915 6.915 8.369 -1.454 RESID 32 (T): N 116.374 116.374 117.225 -0.851 RESID 32 (T): HA 4.109 4.109 4.107 0.002 RESID 32 (T): CA 65.142 65.142 66.313 -1.171 RESID 32 (T): CB 68.628 68.628 68.850 -0.222 RESID 32 (T): H 7.589 7.589 7.677 -0.088 RESID 33 (F): N 124.790 124.790 123.710 1.080 RESID 33 (F): HA 4.475 4.475 4.490 -0.015 RESID 33 (F): CA 61.050 61.050 60.559 0.491 RESID 33 (F): CB 39.839 39.839 38.406 1.433 RESID 33 (F): H 7.644 7.644 7.816 -0.172 RESID 34 (I): N 117.776 117.776 117.637 0.139 RESID 34 (I): HA 3.347 3.347 3.078 0.269 RESID 34 (I): CA 67.022 67.022 65.382 1.640 RESID 34 (I): CB 31.646 31.646 37.290 -5.644 RESID 34 (I): H 8.535 8.535 8.720 -0.185 RESID 35 (E): N 119.202 119.202 119.538 -0.336 RESID 35 (E): HA 3.927 3.927 3.961 -0.034 RESID 35 (E): CA 59.746 59.746 59.685 0.061 RESID 35 (E): CB 29.375 29.375 29.017 0.358 RESID 35 (E): H 7.512 7.512 7.535 -0.023 RESID 36 (D): N 121.117 121.117 120.420 0.697 RESID 36 (D): HA 4.554 4.554 4.480 0.074 RESID 36 (D): CA 57.938 57.938 57.134 0.804 RESID 36 (D): CB 40.119 40.119 40.354 -0.235 RESID 36 (D): H 8.049 8.049 8.319 -0.270 RESID 37 (L): N 119.257 119.257 116.516 2.741 RESID 37 (L): HA 3.753 3.753 4.180 -0.427 RESID 37 (L): CA 58.503 58.503 57.959 0.544 RESID 37 (L): CB 39.960 39.960 40.779 -0.819 RESID 37 (L): H 8.016 8.016 7.690 0.326 RESID 38 (K): N 117.743 117.743 120.001 -2.258 RESID 38 (K): HA 4.098 4.098 4.073 0.025 RESID 38 (K): CA 59.304 59.304 59.489 -0.185 RESID 38 (K): CB 32.268 32.268 32.679 -0.411 RESID 38 (K): H 8.336 8.336 7.922 0.414 RESID 39 (K): N 122.164 122.164 117.740 4.424 RESID 39 (K): HA 4.156 4.156 4.098 0.058 RESID 39 (K): CA 59.433 59.433 58.837 0.596 RESID 39 (K): CB 32.411 32.411 32.074 0.337 RESID 39 (K): H 8.113 8.113 8.172 -0.059 RESID 40 (Y): N 114.347 114.347 119.099 -4.752 RESID 40 (Y): HA 4.395 4.395 4.328 0.067 RESID 40 (Y): CA 59.650 59.650 59.654 -0.004 RESID 40 (Y): CB 39.696 39.696 38.450 1.246 RESID 40 (Y): H 7.626 7.626 7.905 -0.279 RESID 41 (G): N 109.921 109.921 104.905 5.016 RESID 41 (G): CA 46.766 46.766 45.053 1.712 RESID 41 (G): H 7.878 7.878 7.316 0.562 RESID 42 (A): N 123.757 123.757 122.968 0.789 RESID 42 (A): HA 5.158 5.158 5.091 0.067 RESID 42 (A): CA 51.138 51.138 50.780 0.358 RESID 42 (A): CB 19.909 19.909 21.260 -1.351 RESID 42 (A): H 8.544 8.544 8.398 0.146 RESID 43 (T): N 109.574 109.574 114.589 -5.015 RESID 43 (T): HA 4.479 4.479 4.470 0.009 RESID 43 (T): CA 61.144 61.144 61.556 -0.412 RESID 43 (T): CB 69.180 69.180 68.179 1.001 RESID 43 (T): H 7.969 7.969 8.397 -0.428 RESID 44 (T): N 118.101 118.101 116.769 1.332 RESID 44 (T): HA 5.226 5.226 5.044 0.182 RESID 44 (T): CA 62.061 62.061 61.194 0.867 RESID 44 (T): CB 72.595 72.595 72.035 0.560 RESID 44 (T): H 7.458 7.458 7.494 -0.036 RESID 45 (V): N 127.571 127.571 124.696 2.875 RESID 45 (V): HA 4.702 4.702 4.491 0.211 RESID 45 (V): CA 60.504 60.504 59.770 0.734 RESID 45 (V): CB 35.182 35.182 32.656 2.526 RESID 45 (V): H 9.398 9.398 9.136 0.262 RESID 46 (V): N 129.011 129.011 122.698 6.313 RESID 46 (V): HA 4.330 4.330 4.356 -0.026 RESID 46 (V): CA 61.517 61.517 62.196 -0.679 RESID 46 (V): CB 32.232 32.232 29.553 2.679 RESID 46 (V): H 9.342 9.342 9.063 0.279 RESID 47 (R): N 129.852 129.852 120.048 9.804 RESID 47 (R): HA 4.295 4.295 4.123 0.172 RESID 47 (R): CA 56.019 56.019 57.492 -1.473 RESID 47 (R): CB 30.817 30.817 29.832 0.985 RESID 47 (R): H 9.037 9.037 8.131 0.906 RESID 49 (C): HA 3.934 3.934 4.863 -0.929 RESID 49 (C): CA 55.688 55.688 57.090 -1.402 RESID 49 (C): CB 41.121 41.121 27.883 13.239 RESID 50 (E): N 114.931 114.931 120.887 -5.956 RESID 50 (E): HA 4.086 4.086 4.173 -0.087 RESID 50 (E): CA 56.300 56.300 56.506 -0.206 RESID 50 (E): CB 29.445 29.445 27.383 2.062 RESID 50 (E): H 8.669 8.669 8.479 0.190 RESID 51 (V): N 122.453 122.453 117.660 4.793 RESID 51 (V): HA 3.421 3.421 4.106 -0.685 RESID 51 (V): CA 64.120 64.120 63.425 0.695 RESID 51 (V): CB 32.030 32.030 32.458 -0.428 RESID 51 (V): H 8.356 8.356 7.972 0.384 RESID 52 (T): N 118.382 118.382 113.866 4.516 RESID 52 (T): HA 4.525 4.525 4.370 0.155 RESID 52 (T): CA 61.197 61.197 61.517 -0.320 RESID 52 (T): CB 69.429 69.429 68.727 0.702 RESID 52 (T): H 8.936 8.936 8.095 0.841 RESID 53 (Y): N 116.747 116.747 120.073 -3.326 RESID 53 (Y): HA 4.762 4.762 4.798 -0.036 RESID 53 (Y): CA 55.653 55.653 57.346 -1.693 RESID 53 (Y): CB 39.833 39.833 40.339 -0.506 RESID 53 (Y): H 7.040 7.040 7.783 -0.743 RESID 54 (D): N 123.720 123.720 124.491 -0.771 RESID 54 (D): HA 4.508 4.508 4.416 0.092 RESID 54 (D): CA 53.571 53.571 53.597 -0.026 RESID 54 (D): CB 41.364 41.364 42.022 -0.658 RESID 54 (D): H 9.280 9.280 8.130 1.150 RESID 55 (K): N 121.455 121.455 122.681 -1.226 RESID 55 (K): HA 4.519 4.519 3.838 0.681 RESID 55 (K): CA 56.944 56.944 56.605 0.339 RESID 55 (K): CB 32.940 32.940 31.116 1.824 RESID 55 (K): H 8.497 8.497 8.114 0.383 RESID 56 (T): N 120.743 120.743 117.499 3.244 RESID 56 (T): HA 4.120 4.120 4.813 -0.693 RESID 56 (T): CA 68.652 68.652 62.679 5.973 RESID 56 (T): CB 66.508 66.508 68.892 -2.384 RESID 56 (T): H 8.701 8.701 8.389 0.312 RESID 57 (P): HA 4.291 4.291 4.408 -0.117 RESID 57 (P): CA 65.833 65.833 65.640 0.193 RESID 57 (P): CB 31.390 31.390 31.439 -0.049 RESID 58 (L): N 116.313 116.313 118.478 -2.165 RESID 58 (L): HA 4.054 4.054 3.984 0.070 RESID 58 (L): CA 59.142 59.142 57.616 1.526 RESID 58 (L): CB 40.354 40.354 39.832 0.522 RESID 58 (L): H 7.170 7.170 8.422 -1.252 RESID 59 (E): N 120.470 120.470 120.328 0.142 RESID 59 (E): HA 4.391 4.391 3.973 0.418 RESID 59 (E): CA 59.104 59.104 59.275 -0.171 RESID 59 (E): CB 29.326 29.326 29.301 0.025 RESID 59 (E): H 7.794 7.794 8.537 -0.743 RESID 60 (K): N 119.911 119.911 117.761 2.150 RESID 60 (K): HA 4.108 4.108 4.201 -0.093 RESID 60 (K): CA 58.555 58.555 57.910 0.645 RESID 60 (K): CB 32.063 32.063 32.454 -0.391 RESID 60 (K): H 8.246 8.246 7.804 0.442 RESID 61 (D): N 119.142 119.142 117.538 1.604 RESID 61 (D): HA 4.970 4.970 4.673 0.297 RESID 61 (D): CA 53.779 53.779 54.258 -0.479 RESID 61 (D): CB 41.887 41.887 40.721 1.166 RESID 61 (D): H 7.235 7.235 7.541 -0.306 RESID 62 (G): N 105.820 105.820 107.657 -1.837 RESID 62 (G): CA 46.042 46.042 45.903 0.139 RESID 62 (G): H 7.742 7.742 7.518 0.224 RESID 63 (I): N 123.074 123.074 119.700 3.374 RESID 63 (I): HA 4.338 4.338 4.144 0.195 RESID 63 (I): CA 59.530 59.530 60.563 -1.034 RESID 63 (I): CB 38.518 38.518 39.101 -0.583 RESID 63 (I): H 7.870 7.870 7.779 0.091 RESID 64 (T): N 123.510 123.510 123.830 -0.320 RESID 64 (T): HA 4.316 4.316 4.309 0.007 RESID 64 (T): CA 63.015 63.015 62.655 0.360 RESID 64 (T): CB 70.376 70.376 69.313 1.063 RESID 64 (T): H 8.200 8.200 8.777 -0.577 RESID 65 (V): N 128.299 128.299 128.068 0.231 RESID 65 (V): HA 5.048 5.048 3.974 1.074 RESID 65 (V): CA 61.047 61.047 62.469 -1.423 RESID 65 (V): CB 33.117 33.117 32.168 0.949 RESID 65 (V): H 8.919 8.919 8.724 0.195 RESID 66 (V): N 129.962 129.962 130.133 -0.171 RESID 66 (V): HA 3.927 3.927 3.942 -0.015 RESID 66 (V): CA 60.683 60.683 61.025 -0.342 RESID 66 (V): CB 33.620 33.620 31.659 1.961 RESID 66 (V): H 9.145 9.145 8.095 1.050 RESID 67 (D): N 126.437 126.437 123.925 2.512 RESID 67 (D): HA 5.319 5.319 4.851 0.468 RESID 67 (D): CA 54.170 54.170 51.826 2.344 RESID 67 (D): CB 43.071 43.071 41.088 1.983 RESID 67 (D): H 8.099 8.099 7.325 0.774 RESID 68 (W): N 125.863 125.863 121.734 4.129 RESID 68 (W): HA 5.540 5.540 4.949 0.591 RESID 68 (W): CA 51.631 51.631 54.287 -2.656 RESID 68 (W): CB 30.303 30.303 33.159 -2.856 RESID 68 (W): H 8.305 8.305 7.662 0.643 RESID 69 (P): HA 3.985 3.985 4.778 -0.793 RESID 69 (P): CA 62.943 62.943 63.152 -0.209 RESID 69 (P): CB 31.544 31.544 30.377 1.167 RESID 70 (F): N 113.153 113.153 119.891 -6.738 RESID 70 (F): HA 4.760 4.760 4.488 0.272 RESID 70 (F): CA 56.067 56.067 58.060 -1.994 RESID 70 (F): CB 39.334 39.334 39.300 0.034 RESID 70 (F): H 7.237 7.237 8.631 -1.394 RESID 71 (D): N 120.632 120.632 120.207 0.425 RESID 71 (D): HA 4.282 4.282 4.620 -0.338 RESID 71 (D): CA 55.907 55.907 54.414 1.493 RESID 71 (D): CB 41.099 41.099 38.541 2.558 RESID 71 (D): H 8.514 8.514 8.123 0.391 RESID 73 (G): H 8.510 8.510 7.805 0.705 RESID 74 (A): N 123.138 123.138 123.186 -0.048 RESID 74 (A): HA 4.840 4.840 4.103 0.737 RESID 74 (A): CA 50.106 50.106 51.813 -1.707 RESID 74 (A): CB 20.264 20.264 17.951 2.313 RESID 74 (A): H 7.833 7.833 7.880 -0.047 RESID 75 (P): CB 31.456 31.456 31.214 0.242 RESID 79 (K): N 119.944 119.944 119.907 0.037 RESID 79 (K): HA 3.940 3.940 4.408 -0.468 RESID 79 (K): CA 58.824 58.824 56.658 2.166 RESID 79 (K): CB 32.310 32.310 32.551 -0.241 RESID 79 (K): H 8.425 8.425 8.180 0.245 RESID 80 (V): N 116.231 116.231 118.920 -2.689 RESID 80 (V): HA 3.395 3.395 3.739 -0.344 RESID 80 (V): CA 64.913 64.913 64.582 0.331 RESID 80 (V): CB 31.293 31.293 31.134 0.160 RESID 80 (V): H 6.338 6.338 8.030 -1.692 RESID 81 (V): N 118.082 118.082 116.856 1.226 RESID 81 (V): HA 3.185 3.185 3.633 -0.448 RESID 81 (V): CA 68.624 68.624 66.001 2.623 RESID 81 (V): CB 31.645 31.645 31.327 0.318 RESID 81 (V): H 7.362 7.362 7.205 0.157 RESID 82 (E): N 117.196 117.196 119.349 -2.153 RESID 82 (E): HA 3.936 3.936 3.934 0.002 RESID 82 (E): CA 59.494 59.494 59.363 0.131 RESID 82 (E): CB 29.451 29.451 28.673 0.778 RESID 82 (E): H 7.878 7.878 7.831 0.047 RESID 83 (D): N 121.828 121.828 120.168 1.660 RESID 83 (D): HA 4.239 4.239 4.291 -0.052 RESID 83 (D): CA 57.279 57.279 56.385 0.894 RESID 83 (D): CB 38.149 38.149 39.323 -1.174 RESID 83 (D): H 8.156 8.156 7.806 0.350 RESID 84 (W): N 124.374 124.374 122.471 1.903 RESID 84 (W): HA 4.924 4.924 4.242 0.682 RESID 84 (W): CA 60.022 60.022 60.992 -0.970 RESID 84 (W): CB 29.810 29.810 29.753 0.057 RESID 84 (W): H 8.939 8.939 7.885 1.054 RESID 85 (L): N 117.918 117.918 116.953 0.965 RESID 85 (L): HA 3.760 3.760 4.132 -0.372 RESID 85 (L): CA 57.998 57.998 57.236 0.762 RESID 85 (L): CB 41.329 41.329 40.290 1.039 RESID 85 (L): H 8.723 8.723 8.075 0.648 RESID 86 (S): N 114.182 114.182 114.795 -0.613 RESID 86 (S): HA 4.187 4.187 4.249 -0.062 RESID 86 (S): CA 61.997 61.997 61.546 0.451 RESID 86 (S): CB 62.984 62.984 63.072 -0.088 RESID 86 (S): H 8.067 8.067 8.008 0.059 RESID 87 (L): N 125.441 125.441 122.746 2.695 RESID 87 (L): HA 4.210 4.210 4.127 0.083 RESID 87 (L): CA 58.937 58.937 58.292 0.645 RESID 87 (L): CB 42.579 42.579 41.515 1.064 RESID 87 (L): H 8.300 8.300 8.249 0.051 RESID 88 (V): N 116.784 116.784 116.224 0.560 RESID 88 (V): HA 3.066 3.066 3.728 -0.662 RESID 88 (V): CA 66.385 66.385 66.329 0.056 RESID 88 (V): CB 30.764 30.764 30.615 0.149 RESID 88 (V): H 8.468 8.468 7.834 0.634 RESID 89 (K): N 118.569 118.569 118.462 0.107 RESID 89 (K): HA 4.025 4.025 4.192 -0.167 RESID 89 (K): CA 59.476 59.476 58.867 0.609 RESID 89 (K): CB 32.856 32.856 32.365 0.491 RESID 89 (K): H 7.652 7.652 8.546 -0.894 RESID 90 (A): N 119.043 119.043 119.491 -0.448 RESID 90 (A): HA 4.151 4.151 4.367 -0.216 RESID 90 (A): CA 55.045 55.045 54.000 1.045 RESID 90 (A): CB 18.454 18.454 19.631 -1.177 RESID 90 (A): H 7.616 7.616 7.858 -0.242 RESID 91 (K): N 117.654 117.654 120.240 -2.586 RESID 91 (K): HA 3.937 3.937 3.995 -0.058 RESID 91 (K): CA 57.754 57.754 59.059 -1.305 RESID 91 (K): CB 30.163 30.163 32.053 -1.890 RESID 91 (K): H 8.658 8.658 8.549 0.109 RESID 92 (F): N 113.471 113.471 119.215 -5.744 RESID 92 (F): HA 4.619 4.619 4.309 0.310 RESID 92 (F): CA 58.595 58.595 59.270 -0.675 RESID 92 (F): CB 37.684 37.684 38.984 -1.300 RESID 92 (F): H 7.472 7.472 8.312 -0.840 RESID 93 (C): N 117.138 117.138 117.097 0.041 RESID 93 (C): HA 4.363 4.363 3.670 0.693 RESID 93 (C): CA 61.964 61.964 59.516 2.448 RESID 93 (C): CB 27.478 27.478 27.707 -0.229 RESID 93 (C): H 7.562 7.562 7.049 0.513 RESID 94 (E): N 118.594 118.594 119.983 -1.389 RESID 94 (E): HA 4.127 4.127 4.281 -0.154 RESID 94 (E): CA 58.041 58.041 56.727 1.314 RESID 94 (E): CB 30.073 30.073 30.089 -0.016 RESID 94 (E): H 8.236 8.236 8.328 -0.092 RESID 95 (A): N 121.081 121.081 123.054 -1.973 RESID 95 (A): HA 4.877 4.877 4.743 0.134 RESID 95 (A): CA 49.369 49.369 49.166 0.203 RESID 95 (A): CB 18.124 18.124 19.979 -1.855 RESID 95 (A): H 7.898 7.898 7.510 0.388 RESID 96 (P): HA 4.823 4.823 4.391 0.432 RESID 96 (P): CA 63.967 63.967 63.401 0.566 RESID 96 (P): CB 31.556 31.556 30.592 0.964 RESID 97 (G): N 113.478 113.478 114.540 -1.062 RESID 97 (G): CA 45.699 45.699 45.756 -0.057 RESID 97 (G): H 9.198 9.198 8.405 0.793 RESID 98 (S): N 115.643 115.643 115.184 0.459 RESID 98 (S): HA 4.560 4.560 4.286 0.274 RESID 98 (S): CA 58.923 58.923 59.162 -0.239 RESID 98 (S): CB 64.427 64.427 64.557 -0.130 RESID 98 (S): H 8.066 8.066 7.437 0.629 RESID 99 (C): N 115.484 115.484 116.959 -1.475 RESID 99 (C): HA 5.397 5.397 5.404 -0.007 RESID 99 (C): CA 55.787 55.787 57.592 -1.805 RESID 99 (C): CB 29.985 29.985 32.192 -2.207 RESID 99 (C): H 7.532 7.532 8.223 -0.691 RESID 100 (V): N 128.065 128.065 118.679 9.386 RESID 100 (V): HA 4.308 4.308 4.347 -0.039 RESID 100 (V): CA 61.631 61.631 59.798 1.833 RESID 100 (V): CB 34.384 34.384 34.182 0.202 RESID 100 (V): H 8.392 8.392 8.545 -0.153 RESID 101 (A): N 130.346 130.346 130.774 -0.428 RESID 101 (A): HA 5.760 5.760 4.904 0.856 RESID 101 (A): CA 50.101 50.101 50.877 -0.776 RESID 101 (A): CB 21.118 21.118 19.288 1.830 RESID 101 (A): H 8.882 8.882 7.899 0.983 RESID 102 (V): N 120.866 120.866 117.378 3.488 RESID 102 (V): HA 5.623 5.623 4.670 0.953 RESID 102 (V): CA 58.795 58.795 60.429 -1.634 RESID 102 (V): CB 35.140 35.140 36.462 -1.321 RESID 102 (V): H 9.359 9.359 8.859 0.500 RESID 103 (H): N 120.019 120.019 124.132 -4.113 RESID 103 (H): HA 4.783 4.783 4.816 -0.033 RESID 103 (H): CA 55.292 55.292 56.386 -1.094 RESID 103 (H): CB 33.032 33.032 29.628 3.404 RESID 103 (H): H 8.749 8.749 8.588 0.161 RESID 104 (C): N 118.175 118.175 123.071 -4.896 RESID 104 (C): HA 4.697 4.697 4.725 -0.028 RESID 104 (C): CA 56.265 56.265 57.278 -1.013 RESID 104 (C): CB 33.179 33.179 31.163 2.016 RESID 104 (C): H 8.428 8.428 8.215 0.213 RESID 105 (V): N 125.962 125.962 121.068 4.894 RESID 105 (V): HA 4.219 4.219 3.959 0.260 RESID 105 (V): CA 66.483 66.483 62.270 4.213 RESID 105 (V): CB 32.383 32.383 33.077 -0.694 RESID 105 (V): H 8.422 8.422 8.209 0.213 RESID 106 (A): N 123.180 123.180 121.441 1.739 RESID 106 (A): HA 4.695 4.695 3.891 0.804 RESID 106 (A): CA 52.862 52.862 54.051 -1.189 RESID 106 (A): CB 20.123 20.123 18.831 1.292 RESID 106 (A): H 9.997 9.997 8.373 1.624 RESID 107 (G): N 109.076 109.076 103.696 5.380 RESID 107 (G): CA 46.619 46.619 44.387 2.232 RESID 107 (G): H 8.019 8.019 7.751 0.268 RESID 108 (L): N 117.413 117.413 122.434 -5.021 RESID 108 (L): HA 4.464 4.464 3.761 0.703 RESID 108 (L): CA 55.782 55.782 55.300 0.482 RESID 108 (L): CB 45.820 45.820 41.754 4.066 RESID 108 (L): H 7.598 7.598 8.334 -0.736 RESID 109 (G): N 111.143 111.143 107.456 3.687 RESID 109 (G): CA 47.641 47.641 47.612 0.029 RESID 109 (G): H 10.576 10.576 8.782 1.794 RESID 110 (R): N 127.464 127.464 123.958 3.506 RESID 110 (R): HA 3.555 3.555 3.847 -0.292 RESID 110 (R): CA 60.426 60.426 58.594 1.832 RESID 110 (R): CB 32.183 32.183 29.017 3.166 RESID 110 (R): H 10.234 10.234 8.433 1.801 RESID 112 (P): HA 3.884 3.884 4.223 -0.339 RESID 112 (P): CA 66.532 66.532 65.518 1.014 RESID 112 (P): CB 30.909 30.909 31.470 -0.561 RESID 113 (V): N 116.720 116.720 119.490 -2.770 RESID 113 (V): HA 3.560 3.560 3.658 -0.098 RESID 113 (V): CA 66.730 66.730 66.730 -0.000 RESID 113 (V): CB 30.523 30.523 31.208 -0.685 RESID 113 (V): H 8.340 8.340 8.541 -0.201 RESID 114 (L): N 119.045 119.045 119.889 -0.844 RESID 114 (L): HA 3.658 3.658 4.216 -0.558 RESID 114 (L): CA 58.030 58.030 58.317 -0.287 RESID 114 (L): CB 38.799 38.799 41.179 -2.381 RESID 114 (L): H 6.990 6.990 8.433 -1.443 RESID 115 (V): N 120.270 120.270 116.004 4.266 RESID 115 (V): HA 3.043 3.043 3.353 -0.310 RESID 115 (V): CA 67.509 67.509 66.133 1.375 RESID 115 (V): CB 30.787 30.787 31.129 -0.342 RESID 115 (V): H 7.188 7.188 7.626 -0.438 RESID 116 (A): N 121.280 121.280 122.645 -1.365 RESID 116 (A): HA 3.761 3.761 4.102 -0.341 RESID 116 (A): CA 55.857 55.857 54.959 0.898 RESID 116 (A): CB 17.868 17.868 18.594 -0.726 RESID 116 (A): H 8.649 8.649 8.373 0.276 RESID 117 (L): N 116.557 116.557 120.310 -3.753 RESID 117 (L): HA 3.768 3.768 3.869 -0.101 RESID 117 (L): CA 58.360 58.360 57.729 0.631 RESID 117 (L): CB 43.067 43.067 40.759 2.308 RESID 117 (L): H 8.048 8.048 7.493 0.555 RESID 118 (A): N 119.916 119.916 119.885 0.031 RESID 118 (A): HA 4.069 4.069 3.505 0.564 RESID 118 (A): CA 55.364 55.364 54.297 1.067 RESID 118 (A): CB 18.627 18.627 17.247 1.381 RESID 118 (A): H 7.691 7.691 6.752 0.939 RESID 119 (L): N 116.962 116.962 119.849 -2.887 RESID 119 (L): HA 3.875 3.875 4.047 -0.172 RESID 119 (L): CA 58.425 58.425 57.554 0.871 RESID 119 (L): CB 39.785 39.785 41.782 -1.997 RESID 119 (L): H 7.988 7.988 7.498 0.490 RESID 120 (I): N 123.209 123.209 119.128 4.081 RESID 120 (I): HA 4.749 4.749 3.968 0.781 RESID 120 (I): CA 64.104 64.104 63.667 0.437 RESID 120 (I): CB 39.242 39.242 37.634 1.608 RESID 120 (I): H 8.643 8.643 8.057 0.586 RESID 121 (E): N 121.219 121.219 118.864 2.355 RESID 121 (E): HA 4.508 4.508 3.947 0.561 RESID 121 (E): CA 59.139 59.139 59.151 -0.012 RESID 121 (E): CB 29.233 29.233 28.833 0.400 RESID 121 (E): H 8.680 8.680 7.768 0.912 RESID 122 (S): N 114.306 114.306 112.548 1.758 RESID 122 (S): HA 4.783 4.783 4.231 0.552 RESID 122 (S): CA 58.581 58.581 60.068 -1.487 RESID 122 (S): CB 64.656 64.656 63.738 0.918 RESID 122 (S): H 7.834 7.834 8.035 -0.201 RESID 123 (G): N 108.666 108.666 108.975 -0.309 RESID 123 (G): CA 45.080 45.080 44.497 0.583 RESID 123 (G): H 7.902 7.902 7.829 0.073 RESID 124 (M): N 123.358 123.358 120.198 3.160 RESID 124 (M): HA 4.258 4.258 4.665 -0.407 RESID 124 (M): CA 56.698 56.698 53.297 3.401 RESID 124 (M): CB 34.104 34.104 35.765 -1.661 RESID 124 (M): H 7.970 7.970 7.426 0.544 RESID 125 (K): N 125.848 125.848 124.231 1.617 RESID 125 (K): HA 4.294 4.294 4.315 -0.021 RESID 125 (K): CA 56.909 56.909 56.557 0.352 RESID 125 (K): CB 32.737 32.737 31.944 0.793 RESID 125 (K): H 8.903 8.903 8.437 0.466 RESID 126 (Y): N 124.016 124.016 128.093 -4.077 RESID 126 (Y): HA 4.060 4.060 3.923 0.137 RESID 126 (Y): CA 61.734 61.734 62.482 -0.748 RESID 126 (Y): CB 37.942 37.942 37.779 0.163 RESID 126 (Y): H 9.242 9.242 9.114 0.128 RESID 127 (E): N 119.702 119.702 118.106 1.596 RESID 127 (E): HA 3.393 3.393 3.153 0.240 RESID 127 (E): CA 60.215 60.215 59.608 0.607 RESID 127 (E): CB 28.985 28.985 28.669 0.316 RESID 127 (E): H 9.102 9.102 8.624 0.478 RESID 128 (D): N 118.661 118.661 119.131 -0.470 RESID 128 (D): HA 4.411 4.411 4.441 -0.030 RESID 128 (D): CA 56.574 56.574 57.386 -0.812 RESID 128 (D): CB 40.106 40.106 40.520 -0.414 RESID 128 (D): H 6.782 6.782 8.150 -1.368 RESID 129 (A): N 125.068 125.068 122.313 2.755 RESID 129 (A): HA 4.227 4.227 4.001 0.226 RESID 129 (A): CA 55.412 55.412 55.316 0.097 RESID 129 (A): CB 18.312 18.312 18.418 -0.106 RESID 129 (A): H 8.365 8.365 8.310 0.055 RESID 130 (I): N 115.533 115.533 119.065 -3.532 RESID 130 (I): HA 3.491 3.491 3.594 -0.103 RESID 130 (I): CA 64.116 64.116 62.635 1.481 RESID 130 (I): CB 36.786 36.786 36.371 0.415 RESID 130 (I): H 8.044 8.044 8.315 -0.271 RESID 131 (Q): N 118.503 118.503 118.309 0.194 RESID 131 (Q): HA 4.016 4.016 3.941 0.075 RESID 131 (Q): CA 58.791 58.791 59.120 -0.329 RESID 131 (Q): CB 28.439 28.439 28.409 0.030 RESID 131 (Q): H 7.426 7.426 7.921 -0.495 RESID 132 (F): N 120.679 120.679 121.295 -0.616 RESID 132 (F): HA 4.323 4.323 4.203 0.120 RESID 132 (F): CA 60.175 60.175 60.360 -0.185 RESID 132 (F): CB 39.850 39.850 39.057 0.793 RESID 132 (F): H 8.416 8.416 7.836 0.580 RESID 133 (I): N 116.466 116.466 115.774 0.692 RESID 133 (I): HA 3.489 3.489 3.538 -0.049 RESID 133 (I): CA 63.997 63.997 64.067 -0.070 RESID 133 (I): CB 37.561 37.561 37.704 -0.143 RESID 133 (I): H 7.964 7.964 7.902 0.062 RESID 134 (R): N 119.204 119.204 121.124 -1.920 RESID 134 (R): HA 4.322 4.322 4.178 0.144 RESID 134 (R): CA 59.160 59.160 58.960 0.200 RESID 134 (R): CB 30.212 30.212 30.759 -0.547 RESID 134 (R): H 8.449 8.449 8.486 -0.037 RESID 135 (Q): N 117.511 117.511 118.903 -1.392 RESID 135 (Q): HA 4.037 4.037 4.215 -0.178 RESID 135 (Q): CA 58.337 58.337 58.048 0.289 RESID 135 (Q): CB 28.439 28.439 28.686 -0.247 RESID 135 (Q): H 7.829 7.829 8.256 -0.427 RESID 136 (K): N 116.364 116.364 116.102 0.262 RESID 136 (K): HA 4.294 4.294 4.318 -0.024 RESID 136 (K): CA 56.209 56.209 55.924 0.285 RESID 136 (K): CB 32.979 32.979 32.616 0.363 RESID 136 (K): H 7.280 7.280 7.643 -0.363 RESID 139 (G): CA 44.845 44.845 45.244 -0.399 RESID 140 (A): N 121.841 121.841 122.860 -1.019 RESID 140 (A): HA 4.356 4.356 4.172 0.184 RESID 140 (A): CA 53.327 53.327 53.559 -0.232 RESID 140 (A): CB 19.574 19.574 19.393 0.181 RESID 140 (A): H 7.553 7.553 8.081 -0.528 RESID 141 (I): N 113.228 113.228 116.014 -2.786 RESID 141 (I): HA 3.338 3.338 4.236 -0.898 RESID 141 (I): CA 65.889 65.889 59.036 6.853 RESID 141 (I): CB 34.188 34.188 38.515 -4.327 RESID 141 (I): H 8.744 8.744 8.105 0.639 RESID 142 (N): N 126.808 126.808 117.645 9.163 RESID 142 (N): HA 4.723 4.723 4.561 0.162 RESID 142 (N): CA 52.083 52.083 55.562 -3.479 RESID 142 (N): CB 37.930 37.930 38.995 -1.065 RESID 142 (N): H 8.538 8.538 8.089 0.449 RESID 144 (K): HA 4.167 4.167 3.950 0.217 RESID 145 (Q): N 120.931 120.931 118.541 2.390 RESID 145 (Q): HA 3.735 3.735 4.025 -0.290 RESID 145 (Q): CA 58.835 58.835 58.431 0.404 RESID 145 (Q): CB 27.803 27.803 27.804 -0.001 RESID 145 (Q): H 8.737 8.737 8.286 0.451 RESID 146 (L): N 122.433 122.433 120.380 2.053 RESID 146 (L): HA 3.975 3.975 4.151 -0.176 RESID 146 (L): CA 59.013 59.013 58.610 0.403 RESID 146 (L): CB 41.796 41.796 41.861 -0.065 RESID 146 (L): H 8.917 8.917 8.260 0.657 RESID 147 (T): N 115.378 115.378 113.206 2.172 RESID 147 (T): HA 3.936 3.936 3.876 0.060 RESID 147 (T): CA 66.512 66.512 65.774 0.738 RESID 147 (T): CB 68.865 68.865 68.301 0.564 RESID 147 (T): H 7.948 7.948 7.908 0.040 RESID 148 (Y): N 120.402 120.402 123.473 -3.071 RESID 148 (Y): HA 4.082 4.082 4.149 -0.067 RESID 148 (Y): CA 61.195 61.195 61.294 -0.099 RESID 148 (Y): CB 37.977 37.977 38.149 -0.172 RESID 148 (Y): H 7.366 7.366 8.457 -1.091 RESID 149 (L): N 119.957 119.957 118.822 1.135 RESID 149 (L): HA 3.728 3.728 3.314 0.414 RESID 149 (L): CA 57.541 57.541 56.441 1.100 RESID 149 (L): CB 42.563 42.563 40.451 2.112 RESID 149 (L): H 7.968 7.968 7.437 0.531 RESID 150 (E): N 120.132 120.132 117.540 2.592 RESID 150 (E): HA 2.383 2.383 3.554 -1.171 RESID 150 (E): CA 58.462 58.462 58.635 -0.172 RESID 150 (E): CB 29.581 29.581 29.695 -0.114 RESID 150 (E): H 8.305 8.305 7.460 0.845 RESID 151 (K): N 114.600 114.600 115.705 -1.105 RESID 151 (K): HA 4.071 4.071 4.183 -0.112 RESID 151 (K): CA 55.632 55.632 56.950 -1.318 RESID 151 (K): CB 32.947 32.947 33.230 -0.283 RESID 151 (K): H 7.106 7.106 7.470 -0.364 RESID 152 (Y): N 123.664 123.664 122.037 1.627 RESID 152 (Y): HA 3.775 3.775 4.191 -0.416 RESID 152 (Y): CA 59.659 59.659 58.871 0.788 RESID 152 (Y): CB 38.245 38.245 38.868 -0.623 RESID 152 (Y): H 7.187 7.187 7.560 -0.373 RESID 153 (R): N 130.321 130.321 125.767 4.554 RESID 153 (R): HA 4.765 4.765 4.506 0.259 RESID 153 (R): CA 51.513 51.513 51.855 -0.341 RESID 153 (R): CB 30.180 30.180 31.834 -1.653 RESID 153 (R): H 7.760 7.760 7.754 0.006 RESID 154 (P): HA 4.640 4.640 4.640 -0.000 RESID 154 (P): CA 62.055 62.055 62.719 -0.664 RESID 154 (P): CB 33.603 33.603 31.934 1.669 RESID 155 (K): N 122.066 122.066 122.536 -0.470 RESID 155 (K): HA 4.438 4.438 4.167 0.271 RESID 155 (K): CA 55.923 55.923 56.395 -0.472 RESID 155 (K): CB 33.443 33.443 32.254 1.189 RESID 155 (K): H 9.586 9.586 8.386 1.200 RESID 156 (Q): N 117.702 117.702 114.950 2.752 RESID 156 (Q): HA 4.366 4.366 4.178 0.188 RESID 156 (Q): CA 56.549 56.549 57.103 -0.554 RESID 156 (Q): CB 26.728 26.728 26.027 0.701 RESID 156 (Q): H 8.334 8.334 8.138 0.196 RESID 157 (R): N 117.466 117.466 118.859 -1.393 RESID 157 (R): HA 4.155 4.155 4.362 -0.207 RESID 157 (R): CA 58.022 58.022 57.726 0.296 RESID 157 (R): CB 30.769 30.769 30.928 -0.159 RESID 157 (R): H 8.983 8.983 8.399 0.584 RESID 158 (L): N 117.973 117.973 117.011 0.962 RESID 158 (L): HA 4.629 4.629 4.359 0.270 RESID 158 (L): CA 53.469 53.469 55.943 -2.474 RESID 158 (L): CB 41.505 41.505 42.790 -1.285 RESID 158 (L): H 8.123 8.123 7.724 0.399 RESID 161 (K): HA 4.113 4.113 4.119 -0.006 RESID 161 (K): CA 56.487 56.487 54.000 2.487 RESID 161 (K): CB 33.174 33.174 34.783 -1.609 RESID 161 (K): H 7.856 7.856 7.871 -0.015 N HA C CA CB H RESID 8 (A): -0.308 -0.266 ----- 0.457 -0.866 0.072 RESID 9 (P): ----- 0.301 ----- 0.199 -0.275 ----- RESID 10 (V): -0.994 -0.022 ----- -0.695 0.191 -0.053 RESID 11 (E): 0.283 0.131 ----- -0.157 0.707 -0.104 RESID 12 (V): -1.472 -0.189 ----- 1.757 0.999 0.627 RESID 13 (S): -1.804 0.433 ----- -1.459 1.427 0.657 RESID 14 (Y): -4.238 -0.053 ----- 0.418 1.756 -0.562 RESID 15 (K): 4.863 -0.588 ----- -0.111 -2.365 0.636 RESID 16 (H): 3.468 -0.222 ----- 1.496 0.362 0.617 RESID 17 (M): 5.808 -2.472 ----- -0.382 -0.890 0.756 RESID 18 (R): -0.755 -0.461 ----- 0.632 0.655 -2.507 RESID 19 (F): -2.270 0.692 ----- 0.232 0.738 -0.179 RESID 20 (L): 2.038 -0.067 ----- -1.483 1.940 -0.767 RESID 21 (I): 3.006 -0.211 ----- 1.466 0.582 0.187 RESID 25 (P): ----- -0.127 ----- -2.603 0.707 ----- RESID 26 (T): 16.816 ----- ----- ----- ----- -1.365 RESID 28 (A): ----- 0.152 ----- 0.079 0.064 ----- RESID 29 (T): -6.580 0.479 ----- -1.369 -1.387 0.166 RESID 30 (L): 3.595 0.090 ----- 0.374 1.856 -0.364 RESID 31 (S): -2.429 ----- ----- ----- ----- -1.454 RESID 32 (T): -0.851 0.002 ----- -1.171 -0.222 -0.088 RESID 33 (F): 1.080 -0.015 ----- 0.491 1.433 -0.172 RESID 34 (I): 0.139 0.269 ----- 1.640 -5.644 -0.185 RESID 35 (E): -0.336 -0.034 ----- 0.061 0.358 -0.023 RESID 36 (D): 0.697 0.074 ----- 0.804 -0.235 -0.270 RESID 37 (L): 2.741 -0.427 ----- 0.544 -0.819 0.326 RESID 38 (K): -2.258 0.025 ----- -0.185 -0.411 0.414 RESID 39 (K): 4.424 0.058 ----- 0.596 0.337 -0.059 RESID 40 (Y): -4.752 0.067 ----- -0.004 1.246 -0.279 RESID 41 (G): 5.016 ----- ----- 1.712 ----- 0.562 RESID 42 (A): 0.789 0.067 ----- 0.358 -1.351 0.146 RESID 43 (T): -5.015 0.009 ----- -0.412 1.001 -0.428 RESID 44 (T): 1.332 0.182 ----- 0.867 0.560 -0.036 RESID 45 (V): 2.875 0.211 ----- 0.734 2.526 0.262 RESID 46 (V): 6.313 -0.026 ----- -0.679 2.679 0.279 RESID 47 (R): 9.804 0.172 ----- -1.473 0.985 0.906 RESID 49 (C): ----- -0.929 ----- -1.402 13.239 ----- RESID 50 (E): -5.956 -0.087 ----- -0.206 2.062 0.190 RESID 51 (V): 4.793 -0.685 ----- 0.695 -0.428 0.384 RESID 52 (T): 4.516 0.155 ----- -0.320 0.702 0.841 RESID 53 (Y): -3.326 -0.036 ----- -1.693 -0.506 -0.743 RESID 54 (D): -0.771 0.092 ----- -0.026 -0.658 1.150 RESID 55 (K): -1.226 0.681 ----- 0.339 1.824 0.383 RESID 56 (T): 3.244 -0.693 ----- 5.973 -2.384 0.312 RESID 57 (P): ----- -0.117 ----- 0.193 -0.049 ----- RESID 58 (L): -2.165 0.070 ----- 1.526 0.522 -1.252 RESID 59 (E): 0.142 0.418 ----- -0.171 0.025 -0.743 RESID 60 (K): 2.150 -0.093 ----- 0.645 -0.391 0.442 RESID 61 (D): 1.604 0.297 ----- -0.479 1.166 -0.306 RESID 62 (G): -1.837 ----- ----- 0.139 ----- 0.224 RESID 63 (I): 3.374 0.195 ----- -1.034 -0.583 0.091 RESID 64 (T): -0.320 0.007 ----- 0.360 1.063 -0.577 RESID 65 (V): 0.231 1.074 ----- -1.423 0.949 0.195 RESID 66 (V): -0.171 -0.015 ----- -0.342 1.961 1.050 RESID 67 (D): 2.512 0.468 ----- 2.344 1.983 0.774 RESID 68 (W): 4.129 0.591 ----- -2.656 -2.856 0.643 RESID 69 (P): ----- -0.793 ----- -0.209 1.167 ----- RESID 70 (F): -6.738 0.272 ----- -1.994 0.034 -1.394 RESID 71 (D): 0.425 -0.338 ----- 1.493 2.558 0.391 RESID 73 (G): ----- ----- ----- ----- ----- 0.705 RESID 74 (A): -0.048 0.737 ----- -1.707 2.313 -0.047 RESID 75 (P): ----- ----- ----- ----- 0.242 ----- RESID 79 (K): 0.037 -0.468 ----- 2.166 -0.241 0.245 RESID 80 (V): -2.689 -0.344 ----- 0.331 0.160 -1.692 RESID 81 (V): 1.226 -0.448 ----- 2.623 0.318 0.157 RESID 82 (E): -2.153 0.002 ----- 0.131 0.778 0.047 RESID 83 (D): 1.660 -0.052 ----- 0.894 -1.174 0.350 RESID 84 (W): 1.903 0.682 ----- -0.970 0.057 1.054 RESID 85 (L): 0.965 -0.372 ----- 0.762 1.039 0.648 RESID 86 (S): -0.613 -0.062 ----- 0.451 -0.088 0.059 RESID 87 (L): 2.695 0.083 ----- 0.645 1.064 0.051 RESID 88 (V): 0.560 -0.662 ----- 0.056 0.149 0.634 RESID 89 (K): 0.107 -0.167 ----- 0.609 0.491 -0.894 RESID 90 (A): -0.448 -0.216 ----- 1.045 -1.177 -0.242 RESID 91 (K): -2.586 -0.058 ----- -1.305 -1.890 0.109 RESID 92 (F): -5.744 0.310 ----- -0.675 -1.300 -0.840 RESID 93 (C): 0.041 0.693 ----- 2.448 -0.229 0.513 RESID 94 (E): -1.389 -0.154 ----- 1.314 -0.016 -0.092 RESID 95 (A): -1.973 0.134 ----- 0.203 -1.855 0.388 RESID 96 (P): ----- 0.432 ----- 0.566 0.964 ----- RESID 97 (G): -1.062 ----- ----- -0.057 ----- 0.793 RESID 98 (S): 0.459 0.274 ----- -0.239 -0.130 0.629 RESID 99 (C): -1.475 -0.007 ----- -1.805 -2.207 -0.691 RESID 100 (V): 9.386 -0.039 ----- 1.833 0.202 -0.153 RESID 101 (A): -0.428 0.856 ----- -0.776 1.830 0.983 RESID 102 (V): 3.488 0.953 ----- -1.634 -1.321 0.500 RESID 103 (H): -4.113 -0.033 ----- -1.094 3.404 0.161 RESID 104 (C): -4.896 -0.028 ----- -1.013 2.016 0.213 RESID 105 (V): 4.894 0.260 ----- 4.213 -0.694 0.213 RESID 106 (A): 1.739 0.804 ----- -1.189 1.292 1.624 RESID 107 (G): 5.380 ----- ----- 2.232 ----- 0.268 RESID 108 (L): -5.021 0.703 ----- 0.482 4.066 -0.736 RESID 109 (G): 3.687 ----- ----- 0.029 ----- 1.794 RESID 110 (R): 3.506 -0.292 ----- 1.832 3.166 1.801 RESID 112 (P): ----- -0.339 ----- 1.014 -0.561 ----- RESID 113 (V): -2.770 -0.098 ----- -0.000 -0.685 -0.201 RESID 114 (L): -0.844 -0.558 ----- -0.287 -2.381 -1.443 RESID 115 (V): 4.266 -0.310 ----- 1.375 -0.342 -0.438 RESID 116 (A): -1.365 -0.341 ----- 0.898 -0.726 0.276 RESID 117 (L): -3.753 -0.101 ----- 0.631 2.308 0.555 RESID 118 (A): 0.031 0.564 ----- 1.067 1.381 0.939 RESID 119 (L): -2.887 -0.172 ----- 0.871 -1.997 0.490 RESID 120 (I): 4.081 0.781 ----- 0.437 1.608 0.586 RESID 121 (E): 2.355 0.561 ----- -0.012 0.400 0.912 RESID 122 (S): 1.758 0.552 ----- -1.487 0.918 -0.201 RESID 123 (G): -0.309 ----- ----- 0.583 ----- 0.073 RESID 124 (M): 3.160 -0.407 ----- 3.401 -1.661 0.544 RESID 125 (K): 1.617 -0.021 ----- 0.352 0.793 0.466 RESID 126 (Y): -4.077 0.137 ----- -0.748 0.163 0.128 RESID 127 (E): 1.596 0.240 ----- 0.607 0.316 0.478 RESID 128 (D): -0.470 -0.030 ----- -0.812 -0.414 -1.368 RESID 129 (A): 2.755 0.226 ----- 0.097 -0.106 0.055 RESID 130 (I): -3.532 -0.103 ----- 1.481 0.415 -0.271 RESID 131 (Q): 0.194 0.075 ----- -0.329 0.030 -0.495 RESID 132 (F): -0.616 0.120 ----- -0.185 0.793 0.580 RESID 133 (I): 0.692 -0.049 ----- -0.070 -0.143 0.062 RESID 134 (R): -1.920 0.144 ----- 0.200 -0.547 -0.037 RESID 135 (Q): -1.392 -0.178 ----- 0.289 -0.247 -0.427 RESID 136 (K): 0.262 -0.024 ----- 0.285 0.363 -0.363 RESID 139 (G): ----- ----- ----- -0.399 ----- ----- RESID 140 (A): -1.019 0.184 ----- -0.232 0.181 -0.528 RESID 141 (I): -2.786 -0.898 ----- 6.853 -4.327 0.639 RESID 142 (N): 9.163 0.162 ----- -3.479 -1.065 0.449 RESID 144 (K): ----- 0.217 ----- ----- ----- ----- RESID 145 (Q): 2.390 -0.290 ----- 0.404 -0.001 0.451 RESID 146 (L): 2.053 -0.176 ----- 0.403 -0.065 0.657 RESID 147 (T): 2.172 0.060 ----- 0.738 0.564 0.040 RESID 148 (Y): -3.071 -0.067 ----- -0.099 -0.172 -1.091 RESID 149 (L): 1.135 0.414 ----- 1.100 2.112 0.531 RESID 150 (E): 2.592 -1.171 ----- -0.172 -0.114 0.845 RESID 151 (K): -1.105 -0.112 ----- -1.318 -0.283 -0.364 RESID 152 (Y): 1.627 -0.416 ----- 0.788 -0.623 -0.373 RESID 153 (R): 4.554 0.259 ----- -0.341 -1.653 0.006 RESID 154 (P): ----- -0.000 ----- -0.664 1.669 ----- RESID 155 (K): -0.470 0.271 ----- -0.472 1.189 1.200 RESID 156 (Q): 2.752 0.188 ----- -0.554 0.701 0.196 RESID 157 (R): -1.393 -0.207 ----- 0.296 -0.159 0.584 RESID 158 (L): 0.962 0.270 ----- -2.474 -1.285 0.399 RESID 161 (K): ----- -0.006 ----- 2.487 -1.609 -0.015 DATA CS_STAT_INFO N RMS: 3.500 ppm Count: 125 Average Difference: -0.569 +/- 3.468 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 145 Average Difference: -0.067 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 135 Average Difference: -0.215 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 1.840 ppm Count: 129 Average Difference: -0.274 +/- 1.827 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 127 Average Difference: -0.101 +/- 0.685 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.470 -0.123 RESID 7 (P): CA 62.538 62.538 62.692 -0.154 RESID 7 (P): CB 31.792 31.792 32.846 -1.054 RESID 8 (A): N 126.708 126.708 127.215 -0.507 RESID 8 (A): HA 4.611 4.611 4.858 -0.247 RESID 8 (A): CA 50.308 50.308 49.103 1.205 RESID 8 (A): CB 18.205 18.205 19.055 -0.850 RESID 8 (A): H 8.399 8.399 8.316 0.083 RESID 9 (P): HA 4.651 4.651 4.352 0.299 RESID 9 (P): CA 62.583 62.583 62.188 0.395 RESID 9 (P): CB 32.511 32.511 32.717 -0.205 RESID 10 (V): N 118.581 118.581 119.655 -1.074 RESID 10 (V): HA 4.301 4.301 4.340 -0.039 RESID 10 (V): CA 60.833 60.833 61.121 -0.288 RESID 10 (V): CB 34.677 34.677 34.080 0.597 RESID 10 (V): H 8.025 8.025 7.960 0.065 RESID 11 (E): N 129.673 129.673 129.400 0.273 RESID 11 (E): HA 5.085 5.085 5.088 -0.003 RESID 11 (E): CA 54.747 54.747 55.095 -0.348 RESID 11 (E): CB 32.129 32.129 31.356 0.773 RESID 11 (E): H 8.723 8.723 8.811 -0.088 RESID 12 (V): N 127.093 127.093 127.903 -0.810 RESID 12 (V): HA 4.283 4.283 4.527 -0.244 RESID 12 (V): CA 61.596 61.596 60.103 1.493 RESID 12 (V): CB 34.546 34.546 33.389 1.157 RESID 12 (V): H 9.247 9.247 9.146 0.101 RESID 13 (S): N 123.385 123.385 125.426 -2.041 RESID 13 (S): HA 5.302 5.302 4.780 0.522 RESID 13 (S): CA 56.409 56.409 58.520 -2.111 RESID 13 (S): CB 64.981 64.981 63.545 1.436 RESID 13 (S): H 9.001 9.001 8.727 0.274 RESID 14 (Y): N 124.413 124.413 128.299 -3.886 RESID 14 (Y): HA 4.537 4.537 4.521 0.016 RESID 14 (Y): CA 58.233 58.233 57.841 0.392 RESID 14 (Y): CB 41.579 41.579 39.740 1.839 RESID 14 (Y): H 8.347 8.347 9.032 -0.685 RESID 15 (K): N 125.130 125.130 120.058 5.072 RESID 15 (K): HA 3.399 3.399 4.020 -0.621 RESID 15 (K): CA 58.374 58.374 58.455 -0.081 RESID 15 (K): CB 29.894 29.894 31.999 -2.105 RESID 15 (K): H 8.820 8.820 8.149 0.671 RESID 16 (H): N 121.278 121.278 117.282 3.996 RESID 16 (H): HA 4.450 4.450 4.651 -0.201 RESID 16 (H): CA 56.738 56.738 55.036 1.702 RESID 16 (H): CB 30.229 30.229 29.592 0.637 RESID 16 (H): H 8.784 8.784 8.297 0.487 RESID 17 (M): N 120.113 120.113 114.290 5.823 RESID 17 (M): HA 2.326 2.326 4.746 -2.420 RESID 17 (M): CA 54.714 54.714 55.262 -0.548 RESID 17 (M): CB 34.848 34.848 35.182 -0.334 RESID 17 (M): H 8.106 8.106 7.453 0.653 RESID 18 (R): N 121.252 121.252 119.947 1.305 RESID 18 (R): HA 4.839 4.839 5.319 -0.480 RESID 18 (R): CA 56.794 56.794 56.297 0.496 RESID 18 (R): CB 33.816 33.816 34.131 -0.315 RESID 18 (R): H 5.904 5.904 8.599 -2.695 RESID 19 (F): N 121.195 121.195 121.959 -0.764 RESID 19 (F): HA 6.000 6.000 5.114 0.886 RESID 19 (F): CA 55.618 55.618 55.880 -0.262 RESID 19 (F): CB 43.616 43.616 43.903 -0.287 RESID 19 (F): H 9.178 9.178 9.271 -0.093 RESID 20 (L): N 123.804 123.804 122.706 1.098 RESID 20 (L): HA 5.110 5.110 5.255 -0.145 RESID 20 (L): CA 52.568 52.568 53.800 -1.232 RESID 20 (L): CB 46.883 46.883 44.791 2.092 RESID 20 (L): H 8.601 8.601 9.300 -0.699 RESID 21 (I): N 126.661 126.661 122.332 4.329 RESID 21 (I): HA 5.131 5.131 5.098 0.033 RESID 21 (I): CA 60.828 60.828 59.526 1.302 RESID 21 (I): CB 38.209 38.209 37.494 0.715 RESID 21 (I): H 9.323 9.323 9.162 0.161 RESID 25 (P): HA 4.329 4.329 4.402 -0.073 RESID 25 (P): CA 61.818 61.818 63.411 -1.593 RESID 25 (P): CB 32.524 32.524 31.090 1.433 RESID 26 (T): N 131.812 131.812 118.556 13.256 RESID 26 (T): H 6.781 6.781 8.195 -1.414 RESID 28 (A): HA 4.344 4.344 4.229 0.115 RESID 28 (A): CA 54.021 54.021 53.459 0.562 RESID 28 (A): CB 19.183 19.183 19.438 -0.255 RESID 29 (T): N 104.375 104.375 110.767 -6.392 RESID 29 (T): HA 4.847 4.847 4.346 0.501 RESID 29 (T): CA 60.370 60.370 61.915 -1.545 RESID 29 (T): CB 69.135 69.135 70.162 -1.028 RESID 29 (T): H 7.642 7.642 7.938 -0.296 RESID 30 (L): N 124.383 124.383 121.234 3.149 RESID 30 (L): HA 4.013 4.013 4.013 -0.000 RESID 30 (L): CA 57.711 57.711 57.055 0.656 RESID 30 (L): CB 42.354 42.354 40.708 1.646 RESID 30 (L): H 7.356 7.356 8.134 -0.778 RESID 31 (S): N 111.792 111.792 114.105 -2.313 RESID 31 (S): H 6.915 6.915 8.255 -1.340 RESID 32 (T): N 116.374 116.374 115.376 0.998 RESID 32 (T): HA 4.109 4.109 4.134 -0.025 RESID 32 (T): CA 65.142 65.142 65.637 -0.495 RESID 32 (T): CB 68.628 68.628 68.531 0.096 RESID 32 (T): H 7.589 7.589 8.280 -0.691 RESID 33 (F): N 124.790 124.790 123.709 1.081 RESID 33 (F): HA 4.475 4.475 4.235 0.240 RESID 33 (F): CA 61.050 61.050 60.553 0.497 RESID 33 (F): CB 39.839 39.839 38.538 1.301 RESID 33 (F): H 7.644 7.644 7.872 -0.228 RESID 34 (I): N 117.776 117.776 118.723 -0.947 RESID 34 (I): HA 3.347 3.347 2.929 0.418 RESID 34 (I): CA 67.022 67.022 65.358 1.665 RESID 34 (I): CB 31.646 31.646 37.440 -5.794 RESID 34 (I): H 8.535 8.535 8.678 -0.143 RESID 35 (E): N 119.202 119.202 118.848 0.354 RESID 35 (E): HA 3.927 3.927 3.898 0.029 RESID 35 (E): CA 59.746 59.746 59.620 0.126 RESID 35 (E): CB 29.375 29.375 28.978 0.397 RESID 35 (E): H 7.512 7.512 7.460 0.052 RESID 36 (D): N 121.117 121.117 120.440 0.677 RESID 36 (D): HA 4.554 4.554 4.498 0.056 RESID 36 (D): CA 57.938 57.938 57.322 0.616 RESID 36 (D): CB 40.119 40.119 40.782 -0.663 RESID 36 (D): H 8.049 8.049 7.867 0.182 RESID 37 (L): N 119.257 119.257 116.366 2.891 RESID 37 (L): HA 3.753 3.753 4.246 -0.493 RESID 37 (L): CA 58.503 58.503 57.683 0.820 RESID 37 (L): CB 39.960 39.960 41.149 -1.189 RESID 37 (L): H 8.016 8.016 7.478 0.538 RESID 38 (K): N 117.743 117.743 119.555 -1.812 RESID 38 (K): HA 4.098 4.098 4.116 -0.018 RESID 38 (K): CA 59.304 59.304 59.304 0.000 RESID 38 (K): CB 32.268 32.268 32.787 -0.519 RESID 38 (K): H 8.336 8.336 7.937 0.399 RESID 39 (K): N 122.164 122.164 117.889 4.275 RESID 39 (K): HA 4.156 4.156 4.118 0.038 RESID 39 (K): CA 59.433 59.433 58.763 0.670 RESID 39 (K): CB 32.411 32.411 32.149 0.262 RESID 39 (K): H 8.113 8.113 8.178 -0.065 RESID 40 (Y): N 114.347 114.347 119.547 -5.200 RESID 40 (Y): HA 4.395 4.395 4.363 0.032 RESID 40 (Y): CA 59.650 59.650 59.706 -0.056 RESID 40 (Y): CB 39.696 39.696 38.389 1.307 RESID 40 (Y): H 7.626 7.626 8.033 -0.407 RESID 41 (G): N 109.921 109.921 104.630 5.291 RESID 41 (G): CA 46.766 46.766 44.957 1.809 RESID 41 (G): H 7.878 7.878 7.358 0.520 RESID 42 (A): N 123.757 123.757 123.188 0.569 RESID 42 (A): HA 5.158 5.158 4.877 0.281 RESID 42 (A): CA 51.138 51.138 51.073 0.065 RESID 42 (A): CB 19.909 19.909 20.139 -0.230 RESID 42 (A): H 8.544 8.544 8.109 0.435 RESID 43 (T): N 109.574 109.574 114.376 -4.802 RESID 43 (T): HA 4.479 4.479 4.428 0.051 RESID 43 (T): CA 61.144 61.144 61.361 -0.217 RESID 43 (T): CB 69.180 69.180 68.409 0.771 RESID 43 (T): H 7.969 7.969 8.361 -0.392 RESID 44 (T): N 118.101 118.101 116.565 1.536 RESID 44 (T): HA 5.226 5.226 5.083 0.143 RESID 44 (T): CA 62.061 62.061 61.798 0.263 RESID 44 (T): CB 72.595 72.595 72.511 0.084 RESID 44 (T): H 7.458 7.458 7.485 -0.027 RESID 45 (V): N 127.571 127.571 123.668 3.903 RESID 45 (V): HA 4.702 4.702 4.538 0.164 RESID 45 (V): CA 60.504 60.504 60.283 0.221 RESID 45 (V): CB 35.182 35.182 32.692 2.490 RESID 45 (V): H 9.398 9.398 9.085 0.313 RESID 46 (V): N 129.011 129.011 121.373 7.638 RESID 46 (V): HA 4.330 4.330 4.430 -0.100 RESID 46 (V): CA 61.517 61.517 62.171 -0.654 RESID 46 (V): CB 32.232 32.232 29.950 2.282 RESID 46 (V): H 9.342 9.342 9.059 0.283 RESID 47 (R): N 129.852 129.852 120.119 9.733 RESID 47 (R): HA 4.295 4.295 4.196 0.099 RESID 47 (R): CA 56.019 56.019 57.224 -1.206 RESID 47 (R): CB 30.817 30.817 30.121 0.696 RESID 47 (R): H 9.037 9.037 8.139 0.898 RESID 49 (C): HA 3.934 3.934 4.792 -0.858 RESID 49 (C): CA 55.688 55.688 57.242 -1.554 RESID 49 (C): CB 41.121 41.121 28.687 12.434 RESID 50 (E): N 114.931 114.931 120.942 -6.011 RESID 50 (E): HA 4.086 4.086 4.222 -0.136 RESID 50 (E): CA 56.300 56.300 56.424 -0.124 RESID 50 (E): CB 29.445 29.445 27.146 2.299 RESID 50 (E): H 8.669 8.669 8.531 0.138 RESID 51 (V): N 122.453 122.453 117.261 5.192 RESID 51 (V): HA 3.421 3.421 4.247 -0.826 RESID 51 (V): CA 64.120 64.120 63.125 0.995 RESID 51 (V): CB 32.030 32.030 32.596 -0.566 RESID 51 (V): H 8.356 8.356 7.996 0.360 RESID 52 (T): N 118.382 118.382 115.620 2.762 RESID 52 (T): HA 4.525 4.525 4.530 -0.005 RESID 52 (T): CA 61.197 61.197 61.803 -0.606 RESID 52 (T): CB 69.429 69.429 69.087 0.342 RESID 52 (T): H 8.936 8.936 8.496 0.440 RESID 53 (Y): N 116.747 116.747 119.371 -2.624 RESID 53 (Y): HA 4.762 4.762 5.064 -0.302 RESID 53 (Y): CA 55.653 55.653 56.019 -0.366 RESID 53 (Y): CB 39.833 39.833 39.393 0.440 RESID 53 (Y): H 7.040 7.040 7.824 -0.784 RESID 54 (D): N 123.720 123.720 122.308 1.412 RESID 54 (D): HA 4.508 4.508 4.687 -0.179 RESID 54 (D): CA 53.571 53.571 53.306 0.265 RESID 54 (D): CB 41.364 41.364 42.570 -1.206 RESID 54 (D): H 9.280 9.280 8.696 0.584 RESID 55 (K): N 121.455 121.455 124.192 -2.737 RESID 55 (K): HA 4.519 4.519 4.422 0.097 RESID 55 (K): CA 56.944 56.944 56.806 0.138 RESID 55 (K): CB 32.940 32.940 31.576 1.363 RESID 55 (K): H 8.497 8.497 8.528 -0.031 RESID 56 (T): N 120.743 120.743 118.226 2.517 RESID 56 (T): HA 4.120 4.120 4.668 -0.548 RESID 56 (T): CA 68.652 68.652 63.526 5.126 RESID 56 (T): CB 66.508 66.508 68.804 -2.296 RESID 56 (T): H 8.701 8.701 8.208 0.493 RESID 57 (P): HA 4.291 4.291 4.434 -0.143 RESID 57 (P): CA 65.833 65.833 65.699 0.134 RESID 57 (P): CB 31.390 31.390 31.182 0.208 RESID 58 (L): N 116.313 116.313 116.705 -0.392 RESID 58 (L): HA 4.054 4.054 4.202 -0.148 RESID 58 (L): CA 59.142 59.142 57.367 1.775 RESID 58 (L): CB 40.354 40.354 40.291 0.063 RESID 58 (L): H 7.170 7.170 8.154 -0.984 RESID 59 (E): N 120.470 120.470 120.741 -0.271 RESID 59 (E): HA 4.391 4.391 4.084 0.307 RESID 59 (E): CA 59.104 59.104 58.963 0.141 RESID 59 (E): CB 29.326 29.326 29.230 0.096 RESID 59 (E): H 7.794 7.794 8.789 -0.995 RESID 60 (K): N 119.911 119.911 118.880 1.031 RESID 60 (K): HA 4.108 4.108 4.250 -0.142 RESID 60 (K): CA 58.555 58.555 57.341 1.214 RESID 60 (K): CB 32.063 32.063 32.074 -0.011 RESID 60 (K): H 8.246 8.246 7.849 0.397 RESID 61 (D): N 119.142 119.142 117.799 1.343 RESID 61 (D): HA 4.970 4.970 4.695 0.275 RESID 61 (D): CA 53.779 53.779 54.570 -0.791 RESID 61 (D): CB 41.887 41.887 40.920 0.967 RESID 61 (D): H 7.235 7.235 7.609 -0.374 RESID 62 (G): N 105.820 105.820 107.768 -1.948 RESID 62 (G): CA 46.042 46.042 45.932 0.110 RESID 62 (G): H 7.742 7.742 7.558 0.184 RESID 63 (I): N 123.074 123.074 119.528 3.546 RESID 63 (I): HA 4.338 4.338 4.118 0.220 RESID 63 (I): CA 59.530 59.530 60.386 -0.856 RESID 63 (I): CB 38.518 38.518 39.227 -0.709 RESID 63 (I): H 7.870 7.870 7.799 0.071 RESID 64 (T): N 123.510 123.510 123.196 0.314 RESID 64 (T): HA 4.316 4.316 4.305 0.011 RESID 64 (T): CA 63.015 63.015 63.080 -0.065 RESID 64 (T): CB 70.376 70.376 69.039 1.337 RESID 64 (T): H 8.200 8.200 8.661 -0.461 RESID 65 (V): N 128.299 128.299 128.450 -0.151 RESID 65 (V): HA 5.048 5.048 4.036 1.012 RESID 65 (V): CA 61.047 61.047 61.649 -0.602 RESID 65 (V): CB 33.117 33.117 32.109 1.008 RESID 65 (V): H 8.919 8.919 8.672 0.247 RESID 66 (V): N 129.962 129.962 129.737 0.225 RESID 66 (V): HA 3.927 3.927 3.942 -0.015 RESID 66 (V): CA 60.683 60.683 61.289 -0.606 RESID 66 (V): CB 33.620 33.620 30.637 2.983 RESID 66 (V): H 9.145 9.145 8.009 1.136 RESID 67 (D): N 126.437 126.437 123.427 3.010 RESID 67 (D): HA 5.319 5.319 4.730 0.589 RESID 67 (D): CA 54.170 54.170 51.929 2.240 RESID 67 (D): CB 43.071 43.071 41.180 1.891 RESID 67 (D): H 8.099 8.099 7.181 0.918 RESID 68 (W): N 125.863 125.863 122.086 3.777 RESID 68 (W): HA 5.540 5.540 4.968 0.572 RESID 68 (W): CA 51.631 51.631 53.958 -2.327 RESID 68 (W): CB 30.303 30.303 33.025 -2.722 RESID 68 (W): H 8.305 8.305 7.619 0.686 RESID 69 (P): HA 3.985 3.985 4.412 -0.427 RESID 69 (P): CA 62.943 62.943 63.041 -0.098 RESID 69 (P): CB 31.544 31.544 30.176 1.368 RESID 70 (F): N 113.153 113.153 117.847 -4.694 RESID 70 (F): HA 4.760 4.760 4.520 0.240 RESID 70 (F): CA 56.067 56.067 58.489 -2.422 RESID 70 (F): CB 39.334 39.334 39.619 -0.285 RESID 70 (F): H 7.237 7.237 8.350 -1.113 RESID 71 (D): N 120.632 120.632 120.923 -0.291 RESID 71 (D): HA 4.282 4.282 4.827 -0.545 RESID 71 (D): CA 55.907 55.907 53.611 2.296 RESID 71 (D): CB 41.099 41.099 39.634 1.465 RESID 71 (D): H 8.514 8.514 8.214 0.300 RESID 73 (G): H 8.510 8.510 8.375 0.135 RESID 74 (A): N 123.138 123.138 122.659 0.479 RESID 74 (A): HA 4.840 4.840 4.143 0.697 RESID 74 (A): CA 50.106 50.106 51.581 -1.475 RESID 74 (A): CB 20.264 20.264 17.759 2.505 RESID 74 (A): H 7.833 7.833 7.806 0.027 RESID 75 (P): CB 31.456 31.456 31.478 -0.022 RESID 79 (K): N 119.944 119.944 121.563 -1.619 RESID 79 (K): HA 3.940 3.940 4.349 -0.409 RESID 79 (K): CA 58.824 58.824 57.496 1.328 RESID 79 (K): CB 32.310 32.310 33.280 -0.970 RESID 79 (K): H 8.425 8.425 7.540 0.885 RESID 80 (V): N 116.231 116.231 118.716 -2.485 RESID 80 (V): HA 3.395 3.395 3.714 -0.319 RESID 80 (V): CA 64.913 64.913 64.409 0.504 RESID 80 (V): CB 31.293 31.293 30.623 0.670 RESID 80 (V): H 6.338 6.338 8.346 -2.008 RESID 81 (V): N 118.082 118.082 116.323 1.759 RESID 81 (V): HA 3.185 3.185 3.733 -0.548 RESID 81 (V): CA 68.624 68.624 66.263 2.361 RESID 81 (V): CB 31.645 31.645 31.048 0.597 RESID 81 (V): H 7.362 7.362 7.911 -0.549 RESID 82 (E): N 117.196 117.196 118.636 -1.440 RESID 82 (E): HA 3.936 3.936 3.918 0.018 RESID 82 (E): CA 59.494 59.494 59.449 0.045 RESID 82 (E): CB 29.451 29.451 28.679 0.772 RESID 82 (E): H 7.878 7.878 7.782 0.096 RESID 83 (D): N 121.828 121.828 120.802 1.026 RESID 83 (D): HA 4.239 4.239 4.237 0.002 RESID 83 (D): CA 57.279 57.279 56.102 1.177 RESID 83 (D): CB 38.149 38.149 39.073 -0.924 RESID 83 (D): H 8.156 8.156 7.801 0.355 RESID 84 (W): N 124.374 124.374 122.146 2.228 RESID 84 (W): HA 4.924 4.924 4.173 0.751 RESID 84 (W): CA 60.022 60.022 60.650 -0.628 RESID 84 (W): CB 29.810 29.810 29.734 0.076 RESID 84 (W): H 8.939 8.939 7.750 1.189 RESID 85 (L): N 117.918 117.918 116.843 1.075 RESID 85 (L): HA 3.760 3.760 3.895 -0.135 RESID 85 (L): CA 57.998 57.998 58.376 -0.378 RESID 85 (L): CB 41.329 41.329 41.519 -0.190 RESID 85 (L): H 8.723 8.723 7.904 0.819 RESID 86 (S): N 114.182 114.182 114.548 -0.366 RESID 86 (S): HA 4.187 4.187 4.156 0.031 RESID 86 (S): CA 61.997 61.997 62.044 -0.047 RESID 86 (S): CB 62.984 62.984 63.326 -0.342 RESID 86 (S): H 8.067 8.067 8.068 -0.001 RESID 87 (L): N 125.441 125.441 122.780 2.661 RESID 87 (L): HA 4.210 4.210 4.090 0.120 RESID 87 (L): CA 58.937 58.937 58.306 0.631 RESID 87 (L): CB 42.579 42.579 41.740 0.839 RESID 87 (L): H 8.300 8.300 8.203 0.097 RESID 88 (V): N 116.784 116.784 119.281 -2.497 RESID 88 (V): HA 3.066 3.066 3.633 -0.567 RESID 88 (V): CA 66.385 66.385 67.201 -0.816 RESID 88 (V): CB 30.764 30.764 31.406 -0.642 RESID 88 (V): H 8.468 8.468 7.955 0.513 RESID 89 (K): N 118.569 118.569 118.632 -0.063 RESID 89 (K): HA 4.025 4.025 4.292 -0.267 RESID 89 (K): CA 59.476 59.476 59.156 0.320 RESID 89 (K): CB 32.856 32.856 32.447 0.409 RESID 89 (K): H 7.652 7.652 8.616 -0.964 RESID 90 (A): N 119.043 119.043 121.565 -2.522 RESID 90 (A): HA 4.151 4.151 4.284 -0.133 RESID 90 (A): CA 55.045 55.045 53.913 1.131 RESID 90 (A): CB 18.454 18.454 19.663 -1.210 RESID 90 (A): H 7.616 7.616 7.835 -0.219 RESID 91 (K): N 117.654 117.654 120.182 -2.528 RESID 91 (K): HA 3.937 3.937 4.168 -0.231 RESID 91 (K): CA 57.754 57.754 58.885 -1.131 RESID 91 (K): CB 30.163 30.163 31.923 -1.760 RESID 91 (K): H 8.658 8.658 8.657 0.001 RESID 92 (F): N 113.471 113.471 119.295 -5.824 RESID 92 (F): HA 4.619 4.619 4.554 0.065 RESID 92 (F): CA 58.595 58.595 58.917 -0.322 RESID 92 (F): CB 37.684 37.684 39.754 -2.070 RESID 92 (F): H 7.472 7.472 8.381 -0.909 RESID 93 (C): N 117.138 117.138 118.351 -1.213 RESID 93 (C): HA 4.363 4.363 3.614 0.749 RESID 93 (C): CA 61.964 61.964 59.692 2.272 RESID 93 (C): CB 27.478 27.478 27.139 0.339 RESID 93 (C): H 7.562 7.562 7.560 0.002 RESID 94 (E): N 118.594 118.594 119.630 -1.036 RESID 94 (E): HA 4.127 4.127 4.321 -0.194 RESID 94 (E): CA 58.041 58.041 56.617 1.424 RESID 94 (E): CB 30.073 30.073 30.204 -0.131 RESID 94 (E): H 8.236 8.236 8.368 -0.132 RESID 95 (A): N 121.081 121.081 123.161 -2.080 RESID 95 (A): HA 4.877 4.877 4.780 0.097 RESID 95 (A): CA 49.369 49.369 49.124 0.245 RESID 95 (A): CB 18.124 18.124 19.756 -1.632 RESID 95 (A): H 7.898 7.898 7.472 0.426 RESID 96 (P): HA 4.823 4.823 4.405 0.418 RESID 96 (P): CA 63.967 63.967 63.410 0.557 RESID 96 (P): CB 31.556 31.556 30.503 1.053 RESID 97 (G): N 113.478 113.478 113.126 0.352 RESID 97 (G): CA 45.699 45.699 45.606 0.093 RESID 97 (G): H 9.198 9.198 8.265 0.933 RESID 98 (S): N 115.643 115.643 114.576 1.067 RESID 98 (S): HA 4.560 4.560 4.246 0.314 RESID 98 (S): CA 58.923 58.923 59.307 -0.384 RESID 98 (S): CB 64.427 64.427 64.653 -0.226 RESID 98 (S): H 8.066 8.066 7.353 0.713 RESID 99 (C): N 115.484 115.484 117.409 -1.925 RESID 99 (C): HA 5.397 5.397 5.141 0.256 RESID 99 (C): CA 55.787 55.787 57.690 -1.903 RESID 99 (C): CB 29.985 29.985 32.197 -2.212 RESID 99 (C): H 7.532 7.532 7.889 -0.357 RESID 100 (V): N 128.065 128.065 118.249 9.816 RESID 100 (V): HA 4.308 4.308 4.291 0.017 RESID 100 (V): CA 61.631 61.631 60.054 1.577 RESID 100 (V): CB 34.384 34.384 31.632 2.752 RESID 100 (V): H 8.392 8.392 8.134 0.258 RESID 101 (A): N 130.346 130.346 130.628 -0.282 RESID 101 (A): HA 5.760 5.760 5.019 0.741 RESID 101 (A): CA 50.101 50.101 51.423 -1.322 RESID 101 (A): CB 21.118 21.118 19.491 1.627 RESID 101 (A): H 8.882 8.882 8.220 0.662 RESID 102 (V): N 120.866 120.866 119.716 1.150 RESID 102 (V): HA 5.623 5.623 4.710 0.913 RESID 102 (V): CA 58.795 58.795 59.685 -0.890 RESID 102 (V): CB 35.140 35.140 35.922 -0.782 RESID 102 (V): H 9.359 9.359 8.935 0.424 RESID 103 (H): N 120.019 120.019 122.228 -2.209 RESID 103 (H): HA 4.783 4.783 4.689 0.094 RESID 103 (H): CA 55.292 55.292 56.820 -1.528 RESID 103 (H): CB 33.032 33.032 30.995 2.037 RESID 103 (H): H 8.749 8.749 8.733 0.016 RESID 104 (C): N 118.175 118.175 122.320 -4.145 RESID 104 (C): HA 4.697 4.697 4.857 -0.160 RESID 104 (C): CA 56.265 56.265 56.816 -0.551 RESID 104 (C): CB 33.179 33.179 31.510 1.669 RESID 104 (C): H 8.428 8.428 8.026 0.402 RESID 105 (V): N 125.962 125.962 122.520 3.442 RESID 105 (V): HA 4.219 4.219 3.976 0.243 RESID 105 (V): CA 66.483 66.483 63.242 3.241 RESID 105 (V): CB 32.383 32.383 32.706 -0.323 RESID 105 (V): H 8.422 8.422 8.507 -0.085 RESID 106 (A): N 123.180 123.180 118.697 4.483 RESID 106 (A): HA 4.695 4.695 4.341 0.354 RESID 106 (A): CA 52.862 52.862 53.058 -0.196 RESID 106 (A): CB 20.123 20.123 19.412 0.711 RESID 106 (A): H 9.997 9.997 8.246 1.751 RESID 107 (G): N 109.076 109.076 106.646 2.430 RESID 107 (G): CA 46.619 46.619 44.719 1.900 RESID 107 (G): H 8.019 8.019 7.831 0.188 RESID 108 (L): N 117.413 117.413 122.708 -5.295 RESID 108 (L): HA 4.464 4.464 3.777 0.687 RESID 108 (L): CA 55.782 55.782 55.372 0.410 RESID 108 (L): CB 45.820 45.820 41.669 4.151 RESID 108 (L): H 7.598 7.598 8.406 -0.808 RESID 109 (G): N 111.143 111.143 107.109 4.034 RESID 109 (G): CA 47.641 47.641 47.740 -0.099 RESID 109 (G): H 10.576 10.576 8.789 1.787 RESID 110 (R): N 127.464 127.464 124.149 3.315 RESID 110 (R): HA 3.555 3.555 3.773 -0.218 RESID 110 (R): CA 60.426 60.426 58.945 1.481 RESID 110 (R): CB 32.183 32.183 28.782 3.401 RESID 110 (R): H 10.234 10.234 8.387 1.847 RESID 112 (P): HA 3.884 3.884 4.250 -0.366 RESID 112 (P): CA 66.532 66.532 65.504 1.028 RESID 112 (P): CB 30.909 30.909 31.538 -0.628 RESID 113 (V): N 116.720 116.720 119.654 -2.934 RESID 113 (V): HA 3.560 3.560 3.659 -0.099 RESID 113 (V): CA 66.730 66.730 67.222 -0.492 RESID 113 (V): CB 30.523 30.523 31.343 -0.820 RESID 113 (V): H 8.340 8.340 8.513 -0.173 RESID 114 (L): N 119.045 119.045 119.519 -0.474 RESID 114 (L): HA 3.658 3.658 4.221 -0.563 RESID 114 (L): CA 58.030 58.030 58.264 -0.234 RESID 114 (L): CB 38.799 38.799 41.170 -2.371 RESID 114 (L): H 6.990 6.990 8.562 -1.572 RESID 115 (V): N 120.270 120.270 116.009 4.261 RESID 115 (V): HA 3.043 3.043 3.364 -0.321 RESID 115 (V): CA 67.509 67.509 65.812 1.697 RESID 115 (V): CB 30.787 30.787 30.308 0.479 RESID 115 (V): H 7.188 7.188 7.696 -0.508 RESID 116 (A): N 121.280 121.280 123.423 -2.143 RESID 116 (A): HA 3.761 3.761 4.050 -0.289 RESID 116 (A): CA 55.857 55.857 55.128 0.729 RESID 116 (A): CB 17.868 17.868 18.510 -0.642 RESID 116 (A): H 8.649 8.649 8.334 0.315 RESID 117 (L): N 116.557 116.557 120.303 -3.746 RESID 117 (L): HA 3.768 3.768 3.899 -0.131 RESID 117 (L): CA 58.360 58.360 57.801 0.559 RESID 117 (L): CB 43.067 43.067 40.887 2.180 RESID 117 (L): H 8.048 8.048 7.504 0.544 RESID 118 (A): N 119.916 119.916 120.115 -0.199 RESID 118 (A): HA 4.069 4.069 3.573 0.496 RESID 118 (A): CA 55.364 55.364 54.359 1.005 RESID 118 (A): CB 18.627 18.627 17.426 1.201 RESID 118 (A): H 7.691 7.691 6.829 0.862 RESID 119 (L): N 116.962 116.962 119.729 -2.767 RESID 119 (L): HA 3.875 3.875 4.025 -0.150 RESID 119 (L): CA 58.425 58.425 57.525 0.900 RESID 119 (L): CB 39.785 39.785 41.734 -1.949 RESID 119 (L): H 7.988 7.988 7.636 0.352 RESID 120 (I): N 123.209 123.209 119.222 3.987 RESID 120 (I): HA 4.749 4.749 3.970 0.779 RESID 120 (I): CA 64.104 64.104 63.731 0.373 RESID 120 (I): CB 39.242 39.242 37.537 1.705 RESID 120 (I): H 8.643 8.643 7.953 0.690 RESID 121 (E): N 121.219 121.219 118.941 2.278 RESID 121 (E): HA 4.508 4.508 3.967 0.541 RESID 121 (E): CA 59.139 59.139 59.080 0.059 RESID 121 (E): CB 29.233 29.233 28.808 0.425 RESID 121 (E): H 8.680 8.680 7.751 0.929 RESID 122 (S): N 114.306 114.306 113.244 1.062 RESID 122 (S): HA 4.783 4.783 4.358 0.425 RESID 122 (S): CA 58.581 58.581 60.094 -1.513 RESID 122 (S): CB 64.656 64.656 63.593 1.063 RESID 122 (S): H 7.834 7.834 8.016 -0.182 RESID 123 (G): N 108.666 108.666 107.381 1.285 RESID 123 (G): CA 45.080 45.080 44.452 0.628 RESID 123 (G): H 7.902 7.902 7.858 0.044 RESID 124 (M): N 123.358 123.358 120.203 3.155 RESID 124 (M): HA 4.258 4.258 4.668 -0.410 RESID 124 (M): CA 56.698 56.698 53.229 3.469 RESID 124 (M): CB 34.104 34.104 35.902 -1.798 RESID 124 (M): H 7.970 7.970 7.511 0.459 RESID 125 (K): N 125.848 125.848 123.412 2.436 RESID 125 (K): HA 4.294 4.294 4.321 -0.027 RESID 125 (K): CA 56.909 56.909 56.405 0.504 RESID 125 (K): CB 32.737 32.737 32.667 0.070 RESID 125 (K): H 8.903 8.903 8.418 0.485 RESID 126 (Y): N 124.016 124.016 125.929 -1.913 RESID 126 (Y): HA 4.060 4.060 4.043 0.017 RESID 126 (Y): CA 61.734 61.734 61.984 -0.250 RESID 126 (Y): CB 37.942 37.942 37.865 0.077 RESID 126 (Y): H 9.242 9.242 8.947 0.295 RESID 127 (E): N 119.702 119.702 118.182 1.520 RESID 127 (E): HA 3.393 3.393 3.263 0.130 RESID 127 (E): CA 60.215 60.215 59.540 0.675 RESID 127 (E): CB 28.985 28.985 28.697 0.288 RESID 127 (E): H 9.102 9.102 8.547 0.555 RESID 128 (D): N 118.661 118.661 119.325 -0.664 RESID 128 (D): HA 4.411 4.411 4.322 0.089 RESID 128 (D): CA 56.574 56.574 56.931 -0.357 RESID 128 (D): CB 40.106 40.106 40.360 -0.254 RESID 128 (D): H 6.782 6.782 8.108 -1.326 RESID 129 (A): N 125.068 125.068 122.036 3.032 RESID 129 (A): HA 4.227 4.227 4.004 0.223 RESID 129 (A): CA 55.412 55.412 55.236 0.176 RESID 129 (A): CB 18.312 18.312 18.420 -0.108 RESID 129 (A): H 8.365 8.365 8.065 0.300 RESID 130 (I): N 115.533 115.533 119.473 -3.940 RESID 130 (I): HA 3.491 3.491 3.651 -0.160 RESID 130 (I): CA 64.116 64.116 62.935 1.181 RESID 130 (I): CB 36.786 36.786 36.455 0.331 RESID 130 (I): H 8.044 8.044 7.990 0.054 RESID 131 (Q): N 118.503 118.503 117.860 0.643 RESID 131 (Q): HA 4.016 4.016 3.981 0.035 RESID 131 (Q): CA 58.791 58.791 58.401 0.390 RESID 131 (Q): CB 28.439 28.439 27.904 0.535 RESID 131 (Q): H 7.426 7.426 8.083 -0.657 RESID 132 (F): N 120.679 120.679 121.438 -0.759 RESID 132 (F): HA 4.323 4.323 4.257 0.066 RESID 132 (F): CA 60.175 60.175 60.542 -0.367 RESID 132 (F): CB 39.850 39.850 39.072 0.778 RESID 132 (F): H 8.416 8.416 7.798 0.618 RESID 133 (I): N 116.466 116.466 116.136 0.330 RESID 133 (I): HA 3.489 3.489 3.656 -0.167 RESID 133 (I): CA 63.997 63.997 64.220 -0.223 RESID 133 (I): CB 37.561 37.561 37.758 -0.197 RESID 133 (I): H 7.964 7.964 8.199 -0.235 RESID 134 (R): N 119.204 119.204 119.550 -0.346 RESID 134 (R): HA 4.322 4.322 4.271 0.051 RESID 134 (R): CA 59.160 59.160 58.121 1.039 RESID 134 (R): CB 30.212 30.212 30.767 -0.555 RESID 134 (R): H 8.449 8.449 8.390 0.059 RESID 135 (Q): N 117.511 117.511 118.856 -1.345 RESID 135 (Q): HA 4.037 4.037 4.085 -0.048 RESID 135 (Q): CA 58.337 58.337 58.316 0.021 RESID 135 (Q): CB 28.439 28.439 28.448 -0.009 RESID 135 (Q): H 7.829 7.829 8.197 -0.368 RESID 136 (K): N 116.364 116.364 116.953 -0.589 RESID 136 (K): HA 4.294 4.294 4.011 0.283 RESID 136 (K): CA 56.209 56.209 57.904 -1.695 RESID 136 (K): CB 32.979 32.979 32.566 0.414 RESID 136 (K): H 7.280 7.280 7.780 -0.500 RESID 139 (G): CA 44.845 44.845 45.356 -0.511 RESID 140 (A): N 121.841 121.841 121.240 0.601 RESID 140 (A): HA 4.356 4.356 4.044 0.312 RESID 140 (A): CA 53.327 53.327 54.395 -1.068 RESID 140 (A): CB 19.574 19.574 19.122 0.452 RESID 140 (A): H 7.553 7.553 8.186 -0.633 RESID 141 (I): N 113.228 113.228 115.134 -1.906 RESID 141 (I): HA 3.338 3.338 3.981 -0.643 RESID 141 (I): CA 65.889 65.889 61.985 3.904 RESID 141 (I): CB 34.188 34.188 39.010 -4.822 RESID 141 (I): H 8.744 8.744 8.090 0.654 RESID 142 (N): N 126.808 126.808 116.099 10.709 RESID 142 (N): HA 4.723 4.723 4.491 0.232 RESID 142 (N): CA 52.083 52.083 54.000 -1.917 RESID 142 (N): CB 37.930 37.930 38.328 -0.397 RESID 142 (N): H 8.538 8.538 7.863 0.675 RESID 144 (K): HA 4.167 4.167 3.937 0.230 RESID 145 (Q): N 120.931 120.931 117.747 3.184 RESID 145 (Q): HA 3.735 3.735 4.150 -0.415 RESID 145 (Q): CA 58.835 58.835 58.272 0.563 RESID 145 (Q): CB 27.803 27.803 28.724 -0.921 RESID 145 (Q): H 8.737 8.737 8.069 0.668 RESID 146 (L): N 122.433 122.433 121.193 1.240 RESID 146 (L): HA 3.975 3.975 4.197 -0.222 RESID 146 (L): CA 59.013 59.013 59.170 -0.157 RESID 146 (L): CB 41.796 41.796 42.012 -0.216 RESID 146 (L): H 8.917 8.917 8.391 0.526 RESID 147 (T): N 115.378 115.378 112.659 2.719 RESID 147 (T): HA 3.936 3.936 3.929 0.007 RESID 147 (T): CA 66.512 66.512 65.531 0.981 RESID 147 (T): CB 68.865 68.865 68.373 0.492 RESID 147 (T): H 7.948 7.948 8.587 -0.639 RESID 148 (Y): N 120.402 120.402 123.398 -2.996 RESID 148 (Y): HA 4.082 4.082 4.127 -0.045 RESID 148 (Y): CA 61.195 61.195 61.251 -0.056 RESID 148 (Y): CB 37.977 37.977 38.154 -0.177 RESID 148 (Y): H 7.366 7.366 7.712 -0.346 RESID 149 (L): N 119.957 119.957 118.590 1.367 RESID 149 (L): HA 3.728 3.728 3.439 0.289 RESID 149 (L): CA 57.541 57.541 56.267 1.274 RESID 149 (L): CB 42.563 42.563 40.387 2.176 RESID 149 (L): H 7.968 7.968 7.516 0.452 RESID 150 (E): N 120.132 120.132 117.981 2.151 RESID 150 (E): HA 2.383 2.383 3.509 -1.126 RESID 150 (E): CA 58.462 58.462 58.633 -0.171 RESID 150 (E): CB 29.581 29.581 29.436 0.145 RESID 150 (E): H 8.305 8.305 7.178 1.127 RESID 151 (K): N 114.600 114.600 115.729 -1.129 RESID 151 (K): HA 4.071 4.071 4.235 -0.164 RESID 151 (K): CA 55.632 55.632 56.605 -0.973 RESID 151 (K): CB 32.947 32.947 33.603 -0.656 RESID 151 (K): H 7.106 7.106 7.400 -0.294 RESID 152 (Y): N 123.664 123.664 121.324 2.340 RESID 152 (Y): HA 3.775 3.775 4.118 -0.343 RESID 152 (Y): CA 59.659 59.659 58.785 0.874 RESID 152 (Y): CB 38.245 38.245 38.885 -0.640 RESID 152 (Y): H 7.187 7.187 7.288 -0.101 RESID 153 (R): N 130.321 130.321 126.608 3.713 RESID 153 (R): HA 4.765 4.765 4.556 0.209 RESID 153 (R): CA 51.513 51.513 52.024 -0.511 RESID 153 (R): CB 30.180 30.180 31.169 -0.989 RESID 153 (R): H 7.760 7.760 8.009 -0.249 RESID 154 (P): HA 4.640 4.640 4.797 -0.157 RESID 154 (P): CA 62.055 62.055 62.761 -0.707 RESID 154 (P): CB 33.603 33.603 31.942 1.661 RESID 155 (K): N 122.066 122.066 122.294 -0.228 RESID 155 (K): HA 4.438 4.438 4.102 0.336 RESID 155 (K): CA 55.923 55.923 57.340 -1.417 RESID 155 (K): CB 33.443 33.443 32.335 1.108 RESID 155 (K): H 9.586 9.586 8.575 1.011 RESID 156 (Q): N 117.702 117.702 113.691 4.011 RESID 156 (Q): HA 4.366 4.366 4.033 0.333 RESID 156 (Q): CA 56.549 56.549 57.002 -0.453 RESID 156 (Q): CB 26.728 26.728 26.183 0.545 RESID 156 (Q): H 8.334 8.334 7.903 0.431 RESID 157 (R): N 117.466 117.466 118.655 -1.189 RESID 157 (R): HA 4.155 4.155 4.278 -0.123 RESID 157 (R): CA 58.022 58.022 58.330 -0.308 RESID 157 (R): CB 30.769 30.769 31.320 -0.551 RESID 157 (R): H 8.983 8.983 8.235 0.748 RESID 158 (L): N 117.973 117.973 120.579 -2.606 RESID 158 (L): HA 4.629 4.629 4.626 0.003 RESID 158 (L): CA 53.469 53.469 54.804 -1.335 RESID 158 (L): CB 41.505 41.505 41.554 -0.049 RESID 158 (L): H 8.123 8.123 7.767 0.356 RESID 161 (K): HA 4.113 4.113 4.216 -0.103 RESID 161 (K): CA 56.487 56.487 54.198 2.289 RESID 161 (K): CB 33.174 33.174 34.368 -1.194 RESID 161 (K): H 7.856 7.856 7.729 0.127 N HA C CA CB H RESID 8 (A): -0.507 -0.247 ----- 1.205 -0.850 0.083 RESID 9 (P): ----- 0.299 ----- 0.395 -0.205 ----- RESID 10 (V): -1.074 -0.039 ----- -0.288 0.597 0.065 RESID 11 (E): 0.273 -0.003 ----- -0.348 0.773 -0.088 RESID 12 (V): -0.810 -0.244 ----- 1.493 1.157 0.101 RESID 13 (S): -2.041 0.522 ----- -2.111 1.436 0.274 RESID 14 (Y): -3.886 0.016 ----- 0.392 1.839 -0.685 RESID 15 (K): 5.072 -0.621 ----- -0.081 -2.105 0.671 RESID 16 (H): 3.996 -0.201 ----- 1.702 0.637 0.487 RESID 17 (M): 5.823 -2.420 ----- -0.548 -0.334 0.653 RESID 18 (R): 1.305 -0.480 ----- 0.496 -0.315 -2.695 RESID 19 (F): -0.764 0.886 ----- -0.262 -0.287 -0.093 RESID 20 (L): 1.098 -0.145 ----- -1.232 2.092 -0.699 RESID 21 (I): 4.329 0.033 ----- 1.302 0.715 0.161 RESID 25 (P): ----- -0.073 ----- -1.593 1.433 ----- RESID 26 (T): 13.256 ----- ----- ----- ----- -1.414 RESID 28 (A): ----- 0.115 ----- 0.562 -0.255 ----- RESID 29 (T): -6.392 0.501 ----- -1.545 -1.028 -0.296 RESID 30 (L): 3.149 -0.000 ----- 0.656 1.646 -0.778 RESID 31 (S): -2.313 ----- ----- ----- ----- -1.340 RESID 32 (T): 0.998 -0.025 ----- -0.495 0.096 -0.691 RESID 33 (F): 1.081 0.240 ----- 0.497 1.301 -0.228 RESID 34 (I): -0.947 0.418 ----- 1.665 -5.794 -0.143 RESID 35 (E): 0.354 0.029 ----- 0.126 0.397 0.052 RESID 36 (D): 0.677 0.056 ----- 0.616 -0.663 0.182 RESID 37 (L): 2.891 -0.493 ----- 0.820 -1.189 0.538 RESID 38 (K): -1.812 -0.018 ----- 0.000 -0.519 0.399 RESID 39 (K): 4.275 0.038 ----- 0.670 0.262 -0.065 RESID 40 (Y): -5.200 0.032 ----- -0.056 1.307 -0.407 RESID 41 (G): 5.291 ----- ----- 1.809 ----- 0.520 RESID 42 (A): 0.569 0.281 ----- 0.065 -0.230 0.435 RESID 43 (T): -4.802 0.051 ----- -0.217 0.771 -0.392 RESID 44 (T): 1.536 0.143 ----- 0.263 0.084 -0.027 RESID 45 (V): 3.903 0.164 ----- 0.221 2.490 0.313 RESID 46 (V): 7.638 -0.100 ----- -0.654 2.282 0.283 RESID 47 (R): 9.733 0.099 ----- -1.206 0.696 0.898 RESID 49 (C): ----- -0.858 ----- -1.554 12.434 ----- RESID 50 (E): -6.011 -0.136 ----- -0.124 2.299 0.138 RESID 51 (V): 5.192 -0.826 ----- 0.995 -0.566 0.360 RESID 52 (T): 2.762 -0.005 ----- -0.606 0.342 0.440 RESID 53 (Y): -2.624 -0.302 ----- -0.366 0.440 -0.784 RESID 54 (D): 1.412 -0.179 ----- 0.265 -1.206 0.584 RESID 55 (K): -2.737 0.097 ----- 0.138 1.363 -0.031 RESID 56 (T): 2.517 -0.548 ----- 5.126 -2.296 0.493 RESID 57 (P): ----- -0.143 ----- 0.134 0.208 ----- RESID 58 (L): -0.392 -0.148 ----- 1.775 0.063 -0.984 RESID 59 (E): -0.271 0.307 ----- 0.141 0.096 -0.995 RESID 60 (K): 1.031 -0.142 ----- 1.214 -0.011 0.397 RESID 61 (D): 1.343 0.275 ----- -0.791 0.967 -0.374 RESID 62 (G): -1.948 ----- ----- 0.110 ----- 0.184 RESID 63 (I): 3.546 0.220 ----- -0.856 -0.709 0.071 RESID 64 (T): 0.314 0.011 ----- -0.065 1.337 -0.461 RESID 65 (V): -0.151 1.012 ----- -0.602 1.008 0.247 RESID 66 (V): 0.225 -0.015 ----- -0.606 2.983 1.136 RESID 67 (D): 3.010 0.589 ----- 2.240 1.891 0.918 RESID 68 (W): 3.777 0.572 ----- -2.327 -2.722 0.686 RESID 69 (P): ----- -0.427 ----- -0.098 1.368 ----- RESID 70 (F): -4.694 0.240 ----- -2.422 -0.285 -1.113 RESID 71 (D): -0.291 -0.545 ----- 2.296 1.465 0.300 RESID 73 (G): ----- ----- ----- ----- ----- 0.135 RESID 74 (A): 0.479 0.697 ----- -1.475 2.505 0.027 RESID 75 (P): ----- ----- ----- ----- -0.022 ----- RESID 79 (K): -1.619 -0.409 ----- 1.328 -0.970 0.885 RESID 80 (V): -2.485 -0.319 ----- 0.504 0.670 -2.008 RESID 81 (V): 1.759 -0.548 ----- 2.361 0.597 -0.549 RESID 82 (E): -1.440 0.018 ----- 0.045 0.772 0.096 RESID 83 (D): 1.026 0.002 ----- 1.177 -0.924 0.355 RESID 84 (W): 2.228 0.751 ----- -0.628 0.076 1.189 RESID 85 (L): 1.075 -0.135 ----- -0.378 -0.190 0.819 RESID 86 (S): -0.366 0.031 ----- -0.047 -0.342 -0.001 RESID 87 (L): 2.661 0.120 ----- 0.631 0.839 0.097 RESID 88 (V): -2.497 -0.567 ----- -0.816 -0.642 0.513 RESID 89 (K): -0.063 -0.267 ----- 0.320 0.409 -0.964 RESID 90 (A): -2.522 -0.133 ----- 1.131 -1.210 -0.219 RESID 91 (K): -2.528 -0.231 ----- -1.131 -1.760 0.001 RESID 92 (F): -5.824 0.065 ----- -0.322 -2.070 -0.909 RESID 93 (C): -1.213 0.749 ----- 2.272 0.339 0.002 RESID 94 (E): -1.036 -0.194 ----- 1.424 -0.131 -0.132 RESID 95 (A): -2.080 0.097 ----- 0.245 -1.632 0.426 RESID 96 (P): ----- 0.418 ----- 0.557 1.053 ----- RESID 97 (G): 0.352 ----- ----- 0.093 ----- 0.933 RESID 98 (S): 1.067 0.314 ----- -0.384 -0.226 0.713 RESID 99 (C): -1.925 0.256 ----- -1.903 -2.212 -0.357 RESID 100 (V): 9.816 0.017 ----- 1.577 2.752 0.258 RESID 101 (A): -0.282 0.741 ----- -1.322 1.627 0.662 RESID 102 (V): 1.150 0.913 ----- -0.890 -0.782 0.424 RESID 103 (H): -2.209 0.094 ----- -1.528 2.037 0.016 RESID 104 (C): -4.145 -0.160 ----- -0.551 1.669 0.402 RESID 105 (V): 3.442 0.243 ----- 3.241 -0.323 -0.085 RESID 106 (A): 4.483 0.354 ----- -0.196 0.711 1.751 RESID 107 (G): 2.430 ----- ----- 1.900 ----- 0.188 RESID 108 (L): -5.295 0.687 ----- 0.410 4.151 -0.808 RESID 109 (G): 4.034 ----- ----- -0.099 ----- 1.787 RESID 110 (R): 3.315 -0.218 ----- 1.481 3.401 1.847 RESID 112 (P): ----- -0.366 ----- 1.028 -0.628 ----- RESID 113 (V): -2.934 -0.099 ----- -0.492 -0.820 -0.173 RESID 114 (L): -0.474 -0.563 ----- -0.234 -2.371 -1.572 RESID 115 (V): 4.261 -0.321 ----- 1.697 0.479 -0.508 RESID 116 (A): -2.143 -0.289 ----- 0.729 -0.642 0.315 RESID 117 (L): -3.746 -0.131 ----- 0.559 2.180 0.544 RESID 118 (A): -0.199 0.496 ----- 1.005 1.201 0.862 RESID 119 (L): -2.767 -0.150 ----- 0.900 -1.949 0.352 RESID 120 (I): 3.987 0.779 ----- 0.373 1.705 0.690 RESID 121 (E): 2.278 0.541 ----- 0.059 0.425 0.929 RESID 122 (S): 1.062 0.425 ----- -1.513 1.063 -0.182 RESID 123 (G): 1.285 ----- ----- 0.628 ----- 0.044 RESID 124 (M): 3.155 -0.410 ----- 3.469 -1.798 0.459 RESID 125 (K): 2.436 -0.027 ----- 0.504 0.070 0.485 RESID 126 (Y): -1.913 0.017 ----- -0.250 0.077 0.295 RESID 127 (E): 1.520 0.130 ----- 0.675 0.288 0.555 RESID 128 (D): -0.664 0.089 ----- -0.357 -0.254 -1.326 RESID 129 (A): 3.032 0.223 ----- 0.176 -0.108 0.300 RESID 130 (I): -3.940 -0.160 ----- 1.181 0.331 0.054 RESID 131 (Q): 0.643 0.035 ----- 0.390 0.535 -0.657 RESID 132 (F): -0.759 0.066 ----- -0.367 0.778 0.618 RESID 133 (I): 0.330 -0.167 ----- -0.223 -0.197 -0.235 RESID 134 (R): -0.346 0.051 ----- 1.039 -0.555 0.059 RESID 135 (Q): -1.345 -0.048 ----- 0.021 -0.009 -0.368 RESID 136 (K): -0.589 0.283 ----- -1.695 0.414 -0.500 RESID 139 (G): ----- ----- ----- -0.511 ----- ----- RESID 140 (A): 0.601 0.312 ----- -1.068 0.452 -0.633 RESID 141 (I): -1.906 -0.643 ----- 3.904 -4.822 0.654 RESID 142 (N): 10.709 0.232 ----- -1.917 -0.397 0.675 RESID 144 (K): ----- 0.230 ----- ----- ----- ----- RESID 145 (Q): 3.184 -0.415 ----- 0.563 -0.921 0.668 RESID 146 (L): 1.240 -0.222 ----- -0.157 -0.216 0.526 RESID 147 (T): 2.719 0.007 ----- 0.981 0.492 -0.639 RESID 148 (Y): -2.996 -0.045 ----- -0.056 -0.177 -0.346 RESID 149 (L): 1.367 0.289 ----- 1.274 2.176 0.452 RESID 150 (E): 2.151 -1.126 ----- -0.171 0.145 1.127 RESID 151 (K): -1.129 -0.164 ----- -0.973 -0.656 -0.294 RESID 152 (Y): 2.340 -0.343 ----- 0.874 -0.640 -0.101 RESID 153 (R): 3.713 0.209 ----- -0.511 -0.989 -0.249 RESID 154 (P): ----- -0.157 ----- -0.707 1.661 ----- RESID 155 (K): -0.228 0.336 ----- -1.417 1.108 1.011 RESID 156 (Q): 4.011 0.333 ----- -0.453 0.545 0.431 RESID 157 (R): -1.189 -0.123 ----- -0.308 -0.551 0.748 RESID 158 (L): -2.606 0.003 ----- -1.335 -0.049 0.356 RESID 161 (K): ----- -0.103 ----- 2.289 -1.194 0.127 DATA CS_STAT_INFO N RMS: 3.375 ppm Count: 125 Average Difference: -0.629 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 145 Average Difference: -0.047 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 135 Average Difference: -0.199 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.792 ppm Count: 129 Average Difference: -0.264 +/- 1.780 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 127 Average Difference: -0.081 +/- 0.700 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.470 -0.122 RESID 7 (P): CA 62.538 62.538 62.814 -0.276 RESID 7 (P): CB 31.792 31.792 32.476 -0.684 RESID 8 (A): N 126.708 126.708 127.978 -1.270 RESID 8 (A): HA 4.611 4.611 4.863 -0.252 RESID 8 (A): CA 50.308 50.308 49.029 1.279 RESID 8 (A): CB 18.205 18.205 18.887 -0.682 RESID 8 (A): H 8.399 8.399 8.286 0.113 RESID 9 (P): HA 4.651 4.651 4.336 0.315 RESID 9 (P): CA 62.583 62.583 61.945 0.638 RESID 9 (P): CB 32.511 32.511 32.380 0.131 RESID 10 (V): N 118.581 118.581 119.466 -0.885 RESID 10 (V): HA 4.301 4.301 4.395 -0.094 RESID 10 (V): CA 60.833 60.833 61.176 -0.343 RESID 10 (V): CB 34.677 34.677 34.839 -0.162 RESID 10 (V): H 8.025 8.025 8.071 -0.046 RESID 11 (E): N 129.673 129.673 129.378 0.295 RESID 11 (E): HA 5.085 5.085 4.987 0.098 RESID 11 (E): CA 54.747 54.747 55.134 -0.387 RESID 11 (E): CB 32.129 32.129 31.186 0.943 RESID 11 (E): H 8.723 8.723 8.806 -0.084 RESID 12 (V): N 127.093 127.093 127.969 -0.876 RESID 12 (V): HA 4.283 4.283 4.519 -0.236 RESID 12 (V): CA 61.596 61.596 60.171 1.425 RESID 12 (V): CB 34.546 34.546 33.301 1.245 RESID 12 (V): H 9.247 9.247 8.545 0.702 RESID 13 (S): N 123.385 123.385 124.857 -1.472 RESID 13 (S): HA 5.302 5.302 4.989 0.313 RESID 13 (S): CA 56.409 56.409 57.895 -1.486 RESID 13 (S): CB 64.981 64.981 63.975 1.006 RESID 13 (S): H 9.001 9.001 8.589 0.412 RESID 14 (Y): N 124.413 124.413 126.902 -2.489 RESID 14 (Y): HA 4.537 4.537 4.811 -0.274 RESID 14 (Y): CA 58.233 58.233 56.989 1.244 RESID 14 (Y): CB 41.579 41.579 40.584 0.995 RESID 14 (Y): H 8.347 8.347 8.942 -0.595 RESID 15 (K): N 125.130 125.130 119.404 5.726 RESID 15 (K): HA 3.399 3.399 3.908 -0.509 RESID 15 (K): CA 58.374 58.374 58.458 -0.084 RESID 15 (K): CB 29.894 29.894 32.090 -2.196 RESID 15 (K): H 8.820 8.820 8.404 0.416 RESID 16 (H): N 121.278 121.278 116.308 4.970 RESID 16 (H): HA 4.450 4.450 4.657 -0.207 RESID 16 (H): CA 56.738 56.738 55.295 1.443 RESID 16 (H): CB 30.229 30.229 30.860 -0.631 RESID 16 (H): H 8.784 8.784 8.051 0.733 RESID 17 (M): N 120.113 120.113 116.733 3.380 RESID 17 (M): HA 2.326 2.326 4.806 -2.479 RESID 17 (M): CA 54.714 54.714 54.477 0.237 RESID 17 (M): CB 34.848 34.848 35.991 -1.143 RESID 17 (M): H 8.106 8.106 7.860 0.246 RESID 18 (R): N 121.252 121.252 120.744 0.508 RESID 18 (R): HA 4.839 4.839 5.353 -0.514 RESID 18 (R): CA 56.794 56.794 56.531 0.263 RESID 18 (R): CB 33.816 33.816 33.391 0.425 RESID 18 (R): H 5.904 5.904 8.623 -2.719 RESID 19 (F): N 121.195 121.195 123.126 -1.931 RESID 19 (F): HA 6.000 6.000 5.165 0.835 RESID 19 (F): CA 55.618 55.618 55.554 0.064 RESID 19 (F): CB 43.616 43.616 42.964 0.652 RESID 19 (F): H 9.178 9.178 9.236 -0.058 RESID 20 (L): N 123.804 123.804 121.819 1.985 RESID 20 (L): HA 5.110 5.110 5.098 0.012 RESID 20 (L): CA 52.568 52.568 54.151 -1.583 RESID 20 (L): CB 46.883 46.883 44.935 1.948 RESID 20 (L): H 8.601 8.601 9.402 -0.801 RESID 21 (I): N 126.661 126.661 122.854 3.807 RESID 21 (I): HA 5.131 5.131 5.237 -0.106 RESID 21 (I): CA 60.828 60.828 59.069 1.758 RESID 21 (I): CB 38.209 38.209 37.587 0.622 RESID 21 (I): H 9.323 9.323 9.055 0.268 RESID 25 (P): HA 4.329 4.329 4.433 -0.104 RESID 25 (P): CA 61.818 61.818 63.102 -1.284 RESID 25 (P): CB 32.524 32.524 32.650 -0.126 RESID 26 (T): N 131.812 131.812 112.574 19.238 RESID 26 (T): H 6.781 6.781 8.110 -1.329 RESID 28 (A): HA 4.344 4.344 4.134 0.210 RESID 28 (A): CA 54.021 54.021 54.284 -0.263 RESID 28 (A): CB 19.183 19.183 18.662 0.521 RESID 29 (T): N 104.375 104.375 109.535 -5.160 RESID 29 (T): HA 4.847 4.847 4.436 0.411 RESID 29 (T): CA 60.370 60.370 61.329 -0.959 RESID 29 (T): CB 69.135 69.135 70.374 -1.239 RESID 29 (T): H 7.642 7.642 7.577 0.065 RESID 30 (L): N 124.383 124.383 121.472 2.911 RESID 30 (L): HA 4.013 4.013 3.970 0.043 RESID 30 (L): CA 57.711 57.711 57.496 0.215 RESID 30 (L): CB 42.354 42.354 40.378 1.976 RESID 30 (L): H 7.356 7.356 7.731 -0.375 RESID 31 (S): N 111.792 111.792 115.373 -3.581 RESID 31 (S): H 6.915 6.915 8.412 -1.497 RESID 32 (T): N 116.374 116.374 117.478 -1.104 RESID 32 (T): HA 4.109 4.109 4.060 0.049 RESID 32 (T): CA 65.142 65.142 66.168 -1.026 RESID 32 (T): CB 68.628 68.628 68.559 0.069 RESID 32 (T): H 7.589 7.589 7.989 -0.400 RESID 33 (F): N 124.790 124.790 123.524 1.266 RESID 33 (F): HA 4.475 4.475 4.243 0.232 RESID 33 (F): CA 61.050 61.050 60.651 0.399 RESID 33 (F): CB 39.839 39.839 38.411 1.428 RESID 33 (F): H 7.644 7.644 7.692 -0.048 RESID 34 (I): N 117.776 117.776 118.934 -1.158 RESID 34 (I): HA 3.347 3.347 3.016 0.331 RESID 34 (I): CA 67.022 67.022 65.314 1.708 RESID 34 (I): CB 31.646 31.646 37.487 -5.841 RESID 34 (I): H 8.535 8.535 8.637 -0.102 RESID 35 (E): N 119.202 119.202 118.796 0.406 RESID 35 (E): HA 3.927 3.927 3.907 0.020 RESID 35 (E): CA 59.746 59.746 59.627 0.119 RESID 35 (E): CB 29.375 29.375 29.004 0.371 RESID 35 (E): H 7.512 7.512 7.807 -0.295 RESID 36 (D): N 121.117 121.117 120.797 0.320 RESID 36 (D): HA 4.554 4.554 4.526 0.028 RESID 36 (D): CA 57.938 57.938 57.133 0.805 RESID 36 (D): CB 40.119 40.119 40.804 -0.685 RESID 36 (D): H 8.049 8.049 7.932 0.117 RESID 37 (L): N 119.257 119.257 116.634 2.623 RESID 37 (L): HA 3.753 3.753 4.264 -0.511 RESID 37 (L): CA 58.503 58.503 57.619 0.884 RESID 37 (L): CB 39.960 39.960 41.213 -1.253 RESID 37 (L): H 8.016 8.016 7.539 0.477 RESID 38 (K): N 117.743 117.743 119.584 -1.841 RESID 38 (K): HA 4.098 4.098 4.180 -0.082 RESID 38 (K): CA 59.304 59.304 59.152 0.152 RESID 38 (K): CB 32.268 32.268 32.945 -0.677 RESID 38 (K): H 8.336 8.336 8.046 0.290 RESID 39 (K): N 122.164 122.164 118.191 3.973 RESID 39 (K): HA 4.156 4.156 4.089 0.067 RESID 39 (K): CA 59.433 59.433 58.854 0.579 RESID 39 (K): CB 32.411 32.411 32.094 0.316 RESID 39 (K): H 8.113 8.113 8.133 -0.020 RESID 40 (Y): N 114.347 114.347 118.756 -4.409 RESID 40 (Y): HA 4.395 4.395 4.326 0.069 RESID 40 (Y): CA 59.650 59.650 59.613 0.037 RESID 40 (Y): CB 39.696 39.696 38.384 1.312 RESID 40 (Y): H 7.626 7.626 7.906 -0.280 RESID 41 (G): N 109.921 109.921 105.115 4.806 RESID 41 (G): CA 46.766 46.766 45.104 1.662 RESID 41 (G): H 7.878 7.878 7.407 0.471 RESID 42 (A): N 123.757 123.757 122.996 0.761 RESID 42 (A): HA 5.158 5.158 5.078 0.080 RESID 42 (A): CA 51.138 51.138 50.739 0.399 RESID 42 (A): CB 19.909 19.909 21.093 -1.184 RESID 42 (A): H 8.544 8.544 8.217 0.327 RESID 43 (T): N 109.574 109.574 114.915 -5.341 RESID 43 (T): HA 4.479 4.479 4.427 0.052 RESID 43 (T): CA 61.144 61.144 61.733 -0.589 RESID 43 (T): CB 69.180 69.180 68.131 1.049 RESID 43 (T): H 7.969 7.969 8.286 -0.317 RESID 44 (T): N 118.101 118.101 116.651 1.450 RESID 44 (T): HA 5.226 5.226 5.057 0.169 RESID 44 (T): CA 62.061 62.061 61.098 0.963 RESID 44 (T): CB 72.595 72.595 71.857 0.738 RESID 44 (T): H 7.458 7.458 7.501 -0.043 RESID 45 (V): N 127.571 127.571 124.247 3.324 RESID 45 (V): HA 4.702 4.702 4.495 0.207 RESID 45 (V): CA 60.504 60.504 61.039 -0.535 RESID 45 (V): CB 35.182 35.182 32.906 2.276 RESID 45 (V): H 9.398 9.398 9.089 0.309 RESID 46 (V): N 129.011 129.011 120.818 8.193 RESID 46 (V): HA 4.330 4.330 4.388 -0.058 RESID 46 (V): CA 61.517 61.517 62.696 -1.179 RESID 46 (V): CB 32.232 32.232 30.220 2.012 RESID 46 (V): H 9.342 9.342 9.032 0.310 RESID 47 (R): N 129.852 129.852 119.823 10.029 RESID 47 (R): HA 4.295 4.295 4.269 0.026 RESID 47 (R): CA 56.019 56.019 56.936 -0.917 RESID 47 (R): CB 30.817 30.817 30.195 0.622 RESID 47 (R): H 9.037 9.037 8.018 1.019 RESID 49 (C): HA 3.934 3.934 4.828 -0.894 RESID 49 (C): CA 55.688 55.688 56.880 -1.192 RESID 49 (C): CB 41.121 41.121 29.377 11.744 RESID 50 (E): N 114.931 114.931 121.867 -6.936 RESID 50 (E): HA 4.086 4.086 4.365 -0.279 RESID 50 (E): CA 56.300 56.300 56.334 -0.034 RESID 50 (E): CB 29.445 29.445 27.811 1.634 RESID 50 (E): H 8.669 8.669 8.553 0.116 RESID 51 (V): N 122.453 122.453 117.235 5.218 RESID 51 (V): HA 3.421 3.421 4.244 -0.823 RESID 51 (V): CA 64.120 64.120 63.503 0.617 RESID 51 (V): CB 32.030 32.030 32.482 -0.452 RESID 51 (V): H 8.356 8.356 7.913 0.443 RESID 52 (T): N 118.382 118.382 115.843 2.539 RESID 52 (T): HA 4.525 4.525 4.443 0.082 RESID 52 (T): CA 61.197 61.197 62.100 -0.903 RESID 52 (T): CB 69.429 69.429 68.976 0.453 RESID 52 (T): H 8.936 8.936 8.494 0.442 RESID 53 (Y): N 116.747 116.747 119.913 -3.166 RESID 53 (Y): HA 4.762 4.762 5.084 -0.322 RESID 53 (Y): CA 55.653 55.653 56.105 -0.452 RESID 53 (Y): CB 39.833 39.833 39.061 0.772 RESID 53 (Y): H 7.040 7.040 7.786 -0.746 RESID 54 (D): N 123.720 123.720 122.852 0.868 RESID 54 (D): HA 4.508 4.508 4.806 -0.298 RESID 54 (D): CA 53.571 53.571 53.198 0.373 RESID 54 (D): CB 41.364 41.364 42.979 -1.615 RESID 54 (D): H 9.280 9.280 8.665 0.615 RESID 55 (K): N 121.455 121.455 123.412 -1.957 RESID 55 (K): HA 4.519 4.519 4.449 0.070 RESID 55 (K): CA 56.944 56.944 56.893 0.051 RESID 55 (K): CB 32.940 32.940 31.493 1.447 RESID 55 (K): H 8.497 8.497 8.484 0.013 RESID 56 (T): N 120.743 120.743 118.152 2.591 RESID 56 (T): HA 4.120 4.120 4.655 -0.535 RESID 56 (T): CA 68.652 68.652 63.048 5.604 RESID 56 (T): CB 66.508 66.508 68.530 -2.022 RESID 56 (T): H 8.701 8.701 8.488 0.213 RESID 57 (P): HA 4.291 4.291 4.534 -0.243 RESID 57 (P): CA 65.833 65.833 65.539 0.294 RESID 57 (P): CB 31.390 31.390 31.181 0.209 RESID 58 (L): N 116.313 116.313 117.075 -0.762 RESID 58 (L): HA 4.054 4.054 4.190 -0.136 RESID 58 (L): CA 59.142 59.142 57.515 1.627 RESID 58 (L): CB 40.354 40.354 40.406 -0.052 RESID 58 (L): H 7.170 7.170 8.194 -1.024 RESID 59 (E): N 120.470 120.470 120.241 0.229 RESID 59 (E): HA 4.391 4.391 4.068 0.323 RESID 59 (E): CA 59.104 59.104 59.354 -0.250 RESID 59 (E): CB 29.326 29.326 29.498 -0.172 RESID 59 (E): H 7.794 7.794 8.747 -0.953 RESID 60 (K): N 119.911 119.911 118.773 1.138 RESID 60 (K): HA 4.108 4.108 4.261 -0.153 RESID 60 (K): CA 58.555 58.555 57.367 1.188 RESID 60 (K): CB 32.063 32.063 32.115 -0.052 RESID 60 (K): H 8.246 8.246 7.863 0.383 RESID 61 (D): N 119.142 119.142 117.638 1.504 RESID 61 (D): HA 4.970 4.970 4.697 0.273 RESID 61 (D): CA 53.779 53.779 54.264 -0.485 RESID 61 (D): CB 41.887 41.887 40.770 1.117 RESID 61 (D): H 7.235 7.235 7.612 -0.377 RESID 62 (G): N 105.820 105.820 107.677 -1.857 RESID 62 (G): CA 46.042 46.042 45.933 0.109 RESID 62 (G): H 7.742 7.742 7.537 0.205 RESID 63 (I): N 123.074 123.074 119.667 3.407 RESID 63 (I): HA 4.338 4.338 4.108 0.230 RESID 63 (I): CA 59.530 59.530 60.628 -1.098 RESID 63 (I): CB 38.518 38.518 39.384 -0.866 RESID 63 (I): H 7.870 7.870 7.720 0.150 RESID 64 (T): N 123.510 123.510 122.876 0.634 RESID 64 (T): HA 4.316 4.316 4.360 -0.044 RESID 64 (T): CA 63.015 63.015 62.362 0.653 RESID 64 (T): CB 70.376 70.376 69.071 1.305 RESID 64 (T): H 8.200 8.200 8.786 -0.586 RESID 65 (V): N 128.299 128.299 127.071 1.228 RESID 65 (V): HA 5.048 5.048 4.088 0.960 RESID 65 (V): CA 61.047 61.047 62.382 -1.335 RESID 65 (V): CB 33.117 33.117 32.127 0.990 RESID 65 (V): H 8.919 8.919 8.697 0.222 RESID 66 (V): N 129.962 129.962 129.485 0.477 RESID 66 (V): HA 3.927 3.927 4.117 -0.190 RESID 66 (V): CA 60.683 60.683 60.182 0.501 RESID 66 (V): CB 33.620 33.620 31.180 2.439 RESID 66 (V): H 9.145 9.145 8.045 1.100 RESID 67 (D): N 126.437 126.437 123.826 2.611 RESID 67 (D): HA 5.319 5.319 4.891 0.428 RESID 67 (D): CA 54.170 54.170 51.857 2.313 RESID 67 (D): CB 43.071 43.071 41.199 1.872 RESID 67 (D): H 8.099 8.099 7.248 0.851 RESID 68 (W): N 125.863 125.863 121.519 4.344 RESID 68 (W): HA 5.540 5.540 4.847 0.693 RESID 68 (W): CA 51.631 51.631 54.234 -2.603 RESID 68 (W): CB 30.303 30.303 32.416 -2.113 RESID 68 (W): H 8.305 8.305 7.682 0.623 RESID 69 (P): HA 3.985 3.985 4.748 -0.763 RESID 69 (P): CA 62.943 62.943 63.208 -0.265 RESID 69 (P): CB 31.544 31.544 31.765 -0.221 RESID 70 (F): N 113.153 113.153 117.880 -4.727 RESID 70 (F): HA 4.760 4.760 4.376 0.384 RESID 70 (F): CA 56.067 56.067 58.964 -2.897 RESID 70 (F): CB 39.334 39.334 38.761 0.573 RESID 70 (F): H 7.237 7.237 8.223 -0.986 RESID 71 (D): N 120.632 120.632 119.160 1.472 RESID 71 (D): HA 4.282 4.282 4.946 -0.664 RESID 71 (D): CA 55.907 55.907 53.422 2.485 RESID 71 (D): CB 41.099 41.099 41.057 0.042 RESID 71 (D): H 8.514 8.514 7.698 0.816 RESID 73 (G): H 8.510 8.510 7.795 0.715 RESID 74 (A): N 123.138 123.138 126.231 -3.093 RESID 74 (A): HA 4.840 4.840 4.685 0.155 RESID 74 (A): CA 50.106 50.106 49.085 1.021 RESID 74 (A): CB 20.264 20.264 19.429 0.835 RESID 74 (A): H 7.833 7.833 8.268 -0.435 RESID 75 (P): CB 31.456 31.456 30.822 0.634 RESID 79 (K): N 119.944 119.944 118.717 1.227 RESID 79 (K): HA 3.940 3.940 4.369 -0.429 RESID 79 (K): CA 58.824 58.824 57.368 1.456 RESID 79 (K): CB 32.310 32.310 33.123 -0.813 RESID 79 (K): H 8.425 8.425 7.295 1.130 RESID 80 (V): N 116.231 116.231 120.210 -3.979 RESID 80 (V): HA 3.395 3.395 3.559 -0.164 RESID 80 (V): CA 64.913 64.913 65.183 -0.270 RESID 80 (V): CB 31.293 31.293 30.585 0.708 RESID 80 (V): H 6.338 6.338 7.983 -1.645 RESID 81 (V): N 118.082 118.082 117.865 0.217 RESID 81 (V): HA 3.185 3.185 3.703 -0.518 RESID 81 (V): CA 68.624 68.624 65.437 3.187 RESID 81 (V): CB 31.645 31.645 30.500 1.145 RESID 81 (V): H 7.362 7.362 7.739 -0.377 RESID 82 (E): N 117.196 117.196 119.356 -2.160 RESID 82 (E): HA 3.936 3.936 3.947 -0.011 RESID 82 (E): CA 59.494 59.494 60.001 -0.507 RESID 82 (E): CB 29.451 29.451 29.110 0.341 RESID 82 (E): H 7.878 7.878 7.734 0.144 RESID 83 (D): N 121.828 121.828 120.152 1.676 RESID 83 (D): HA 4.239 4.239 4.286 -0.047 RESID 83 (D): CA 57.279 57.279 56.348 0.931 RESID 83 (D): CB 38.149 38.149 39.529 -1.380 RESID 83 (D): H 8.156 8.156 7.863 0.293 RESID 84 (W): N 124.374 124.374 121.821 2.553 RESID 84 (W): HA 4.924 4.924 4.221 0.703 RESID 84 (W): CA 60.022 60.022 60.858 -0.836 RESID 84 (W): CB 29.810 29.810 29.772 0.038 RESID 84 (W): H 8.939 8.939 7.718 1.221 RESID 85 (L): N 117.918 117.918 116.898 1.020 RESID 85 (L): HA 3.760 3.760 4.100 -0.340 RESID 85 (L): CA 57.998 57.998 57.612 0.386 RESID 85 (L): CB 41.329 41.329 40.577 0.752 RESID 85 (L): H 8.723 8.723 7.987 0.736 RESID 86 (S): N 114.182 114.182 115.296 -1.114 RESID 86 (S): HA 4.187 4.187 4.131 0.056 RESID 86 (S): CA 61.997 61.997 61.700 0.297 RESID 86 (S): CB 62.984 62.984 63.237 -0.253 RESID 86 (S): H 8.067 8.067 8.071 -0.004 RESID 87 (L): N 125.441 125.441 122.798 2.643 RESID 87 (L): HA 4.210 4.210 4.130 0.080 RESID 87 (L): CA 58.937 58.937 58.175 0.762 RESID 87 (L): CB 42.579 42.579 41.577 1.002 RESID 87 (L): H 8.300 8.300 8.253 0.047 RESID 88 (V): N 116.784 116.784 115.921 0.863 RESID 88 (V): HA 3.066 3.066 3.691 -0.625 RESID 88 (V): CA 66.385 66.385 67.016 -0.631 RESID 88 (V): CB 30.764 30.764 31.454 -0.690 RESID 88 (V): H 8.468 8.468 7.803 0.665 RESID 89 (K): N 118.569 118.569 120.112 -1.543 RESID 89 (K): HA 4.025 4.025 4.312 -0.287 RESID 89 (K): CA 59.476 59.476 58.912 0.564 RESID 89 (K): CB 32.856 32.856 32.464 0.392 RESID 89 (K): H 7.652 7.652 8.515 -0.863 RESID 90 (A): N 119.043 119.043 121.449 -2.406 RESID 90 (A): HA 4.151 4.151 4.359 -0.208 RESID 90 (A): CA 55.045 55.045 53.925 1.120 RESID 90 (A): CB 18.454 18.454 19.862 -1.408 RESID 90 (A): H 7.616 7.616 8.069 -0.453 RESID 91 (K): N 117.654 117.654 120.226 -2.572 RESID 91 (K): HA 3.937 3.937 4.026 -0.089 RESID 91 (K): CA 57.754 57.754 59.098 -1.344 RESID 91 (K): CB 30.163 30.163 32.115 -1.952 RESID 91 (K): H 8.658 8.658 8.649 0.009 RESID 92 (F): N 113.471 113.471 119.819 -6.348 RESID 92 (F): HA 4.619 4.619 4.383 0.236 RESID 92 (F): CA 58.595 58.595 60.047 -1.452 RESID 92 (F): CB 37.684 37.684 39.154 -1.470 RESID 92 (F): H 7.472 7.472 8.319 -0.847 RESID 93 (C): N 117.138 117.138 117.890 -0.752 RESID 93 (C): HA 4.363 4.363 3.702 0.661 RESID 93 (C): CA 61.964 61.964 59.315 2.649 RESID 93 (C): CB 27.478 27.478 27.305 0.173 RESID 93 (C): H 7.562 7.562 7.448 0.114 RESID 94 (E): N 118.594 118.594 119.812 -1.218 RESID 94 (E): HA 4.127 4.127 4.298 -0.171 RESID 94 (E): CA 58.041 58.041 56.554 1.487 RESID 94 (E): CB 30.073 30.073 30.081 -0.008 RESID 94 (E): H 8.236 8.236 8.333 -0.097 RESID 95 (A): N 121.081 121.081 123.198 -2.117 RESID 95 (A): HA 4.877 4.877 4.764 0.113 RESID 95 (A): CA 49.369 49.369 49.133 0.236 RESID 95 (A): CB 18.124 18.124 19.905 -1.781 RESID 95 (A): H 7.898 7.898 7.598 0.300 RESID 96 (P): HA 4.823 4.823 4.401 0.422 RESID 96 (P): CA 63.967 63.967 63.427 0.540 RESID 96 (P): CB 31.556 31.556 30.491 1.065 RESID 97 (G): N 113.478 113.478 113.788 -0.310 RESID 97 (G): CA 45.699 45.699 45.906 -0.207 RESID 97 (G): H 9.198 9.198 8.301 0.897 RESID 98 (S): N 115.643 115.643 114.823 0.820 RESID 98 (S): HA 4.560 4.560 4.349 0.211 RESID 98 (S): CA 58.923 58.923 59.754 -0.831 RESID 98 (S): CB 64.427 64.427 64.154 0.273 RESID 98 (S): H 8.066 8.066 7.960 0.106 RESID 99 (C): N 115.484 115.484 116.351 -0.867 RESID 99 (C): HA 5.397 5.397 5.309 0.088 RESID 99 (C): CA 55.787 55.787 56.970 -1.183 RESID 99 (C): CB 29.985 29.985 32.100 -2.115 RESID 99 (C): H 7.532 7.532 8.384 -0.852 RESID 100 (V): N 128.065 128.065 118.728 9.337 RESID 100 (V): HA 4.308 4.308 4.408 -0.100 RESID 100 (V): CA 61.631 61.631 59.259 2.372 RESID 100 (V): CB 34.384 34.384 33.949 0.435 RESID 100 (V): H 8.392 8.392 8.442 -0.050 RESID 101 (A): N 130.346 130.346 131.309 -0.963 RESID 101 (A): HA 5.760 5.760 4.849 0.911 RESID 101 (A): CA 50.101 50.101 50.817 -0.716 RESID 101 (A): CB 21.118 21.118 19.399 1.719 RESID 101 (A): H 8.882 8.882 8.470 0.412 RESID 102 (V): N 120.866 120.866 118.857 2.009 RESID 102 (V): HA 5.623 5.623 4.654 0.969 RESID 102 (V): CA 58.795 58.795 59.512 -0.717 RESID 102 (V): CB 35.140 35.140 35.970 -0.830 RESID 102 (V): H 9.359 9.359 8.885 0.474 RESID 103 (H): N 120.019 120.019 123.740 -3.721 RESID 103 (H): HA 4.783 4.783 4.705 0.078 RESID 103 (H): CA 55.292 55.292 57.179 -1.887 RESID 103 (H): CB 33.032 33.032 29.827 3.205 RESID 103 (H): H 8.749 8.749 8.507 0.242 RESID 104 (C): N 118.175 118.175 125.044 -6.869 RESID 104 (C): HA 4.697 4.697 4.625 0.072 RESID 104 (C): CA 56.265 56.265 57.626 -1.361 RESID 104 (C): CB 33.179 33.179 30.494 2.685 RESID 104 (C): H 8.428 8.428 8.499 -0.071 RESID 105 (V): N 125.962 125.962 126.592 -0.630 RESID 105 (V): HA 4.219 4.219 3.966 0.253 RESID 105 (V): CA 66.483 66.483 63.674 2.809 RESID 105 (V): CB 32.383 32.383 32.789 -0.406 RESID 105 (V): H 8.422 8.422 8.542 -0.120 RESID 106 (A): N 123.180 123.180 119.388 3.792 RESID 106 (A): HA 4.695 4.695 4.525 0.170 RESID 106 (A): CA 52.862 52.862 52.578 0.284 RESID 106 (A): CB 20.123 20.123 19.594 0.529 RESID 106 (A): H 9.997 9.997 8.315 1.682 RESID 107 (G): N 109.076 109.076 106.366 2.710 RESID 107 (G): CA 46.619 46.619 44.584 2.035 RESID 107 (G): H 8.019 8.019 7.927 0.092 RESID 108 (L): N 117.413 117.413 122.818 -5.405 RESID 108 (L): HA 4.464 4.464 3.759 0.705 RESID 108 (L): CA 55.782 55.782 55.416 0.367 RESID 108 (L): CB 45.820 45.820 41.617 4.203 RESID 108 (L): H 7.598 7.598 8.370 -0.772 RESID 109 (G): N 111.143 111.143 106.959 4.184 RESID 109 (G): CA 47.641 47.641 47.761 -0.120 RESID 109 (G): H 10.576 10.576 8.746 1.830 RESID 110 (R): N 127.464 127.464 123.483 3.981 RESID 110 (R): HA 3.555 3.555 3.802 -0.247 RESID 110 (R): CA 60.426 60.426 58.968 1.458 RESID 110 (R): CB 32.183 32.183 29.154 3.030 RESID 110 (R): H 10.234 10.234 8.396 1.838 RESID 112 (P): HA 3.884 3.884 4.300 -0.416 RESID 112 (P): CA 66.532 66.532 65.492 1.040 RESID 112 (P): CB 30.909 30.909 31.432 -0.523 RESID 113 (V): N 116.720 116.720 119.549 -2.829 RESID 113 (V): HA 3.560 3.560 3.594 -0.034 RESID 113 (V): CA 66.730 66.730 66.937 -0.207 RESID 113 (V): CB 30.523 30.523 31.396 -0.873 RESID 113 (V): H 8.340 8.340 8.369 -0.029 RESID 114 (L): N 119.045 119.045 119.538 -0.493 RESID 114 (L): HA 3.658 3.658 4.200 -0.542 RESID 114 (L): CA 58.030 58.030 58.472 -0.443 RESID 114 (L): CB 38.799 38.799 40.903 -2.104 RESID 114 (L): H 6.990 6.990 8.387 -1.397 RESID 115 (V): N 120.270 120.270 119.325 0.945 RESID 115 (V): HA 3.043 3.043 3.411 -0.368 RESID 115 (V): CA 67.509 67.509 65.546 1.963 RESID 115 (V): CB 30.787 30.787 31.033 -0.246 RESID 115 (V): H 7.188 7.188 7.614 -0.426 RESID 116 (A): N 121.280 121.280 123.019 -1.739 RESID 116 (A): HA 3.761 3.761 4.041 -0.280 RESID 116 (A): CA 55.857 55.857 55.117 0.740 RESID 116 (A): CB 17.868 17.868 18.482 -0.614 RESID 116 (A): H 8.649 8.649 8.444 0.205 RESID 117 (L): N 116.557 116.557 120.433 -3.876 RESID 117 (L): HA 3.768 3.768 3.862 -0.094 RESID 117 (L): CA 58.360 58.360 57.636 0.724 RESID 117 (L): CB 43.067 43.067 40.918 2.149 RESID 117 (L): H 8.048 8.048 7.499 0.549 RESID 118 (A): N 119.916 119.916 120.055 -0.139 RESID 118 (A): HA 4.069 4.069 3.448 0.621 RESID 118 (A): CA 55.364 55.364 54.241 1.123 RESID 118 (A): CB 18.627 18.627 17.146 1.481 RESID 118 (A): H 7.691 7.691 6.780 0.911 RESID 119 (L): N 116.962 116.962 119.903 -2.941 RESID 119 (L): HA 3.875 3.875 4.027 -0.152 RESID 119 (L): CA 58.425 58.425 57.801 0.624 RESID 119 (L): CB 39.785 39.785 41.732 -1.947 RESID 119 (L): H 7.988 7.988 7.550 0.438 RESID 120 (I): N 123.209 123.209 118.796 4.413 RESID 120 (I): HA 4.749 4.749 3.976 0.773 RESID 120 (I): CA 64.104 64.104 63.654 0.450 RESID 120 (I): CB 39.242 39.242 37.626 1.616 RESID 120 (I): H 8.643 8.643 7.939 0.704 RESID 121 (E): N 121.219 121.219 118.790 2.429 RESID 121 (E): HA 4.508 4.508 3.979 0.529 RESID 121 (E): CA 59.139 59.139 58.922 0.216 RESID 121 (E): CB 29.233 29.233 29.036 0.197 RESID 121 (E): H 8.680 8.680 7.818 0.862 RESID 122 (S): N 114.306 114.306 112.727 1.579 RESID 122 (S): HA 4.783 4.783 4.245 0.538 RESID 122 (S): CA 58.581 58.581 59.822 -1.241 RESID 122 (S): CB 64.656 64.656 63.618 1.038 RESID 122 (S): H 7.834 7.834 7.881 -0.047 RESID 123 (G): N 108.666 108.666 109.026 -0.360 RESID 123 (G): CA 45.080 45.080 44.520 0.560 RESID 123 (G): H 7.902 7.902 7.618 0.284 RESID 124 (M): N 123.358 123.358 120.128 3.230 RESID 124 (M): HA 4.258 4.258 4.680 -0.422 RESID 124 (M): CA 56.698 56.698 53.248 3.450 RESID 124 (M): CB 34.104 34.104 35.946 -1.842 RESID 124 (M): H 7.970 7.970 7.408 0.562 RESID 125 (K): N 125.848 125.848 124.072 1.776 RESID 125 (K): HA 4.294 4.294 4.342 -0.048 RESID 125 (K): CA 56.909 56.909 56.435 0.474 RESID 125 (K): CB 32.737 32.737 32.078 0.659 RESID 125 (K): H 8.903 8.903 8.419 0.484 RESID 126 (Y): N 124.016 124.016 128.190 -4.174 RESID 126 (Y): HA 4.060 4.060 3.928 0.132 RESID 126 (Y): CA 61.734 61.734 62.504 -0.770 RESID 126 (Y): CB 37.942 37.942 37.770 0.172 RESID 126 (Y): H 9.242 9.242 9.123 0.119 RESID 127 (E): N 119.702 119.702 117.939 1.763 RESID 127 (E): HA 3.393 3.393 3.160 0.233 RESID 127 (E): CA 60.215 60.215 59.588 0.627 RESID 127 (E): CB 28.985 28.985 28.646 0.339 RESID 127 (E): H 9.102 9.102 8.641 0.461 RESID 128 (D): N 118.661 118.661 119.197 -0.536 RESID 128 (D): HA 4.411 4.411 4.453 -0.042 RESID 128 (D): CA 56.574 56.574 57.091 -0.517 RESID 128 (D): CB 40.106 40.106 40.427 -0.321 RESID 128 (D): H 6.782 6.782 8.128 -1.346 RESID 129 (A): N 125.068 125.068 122.346 2.722 RESID 129 (A): HA 4.227 4.227 4.003 0.224 RESID 129 (A): CA 55.412 55.412 55.288 0.124 RESID 129 (A): CB 18.312 18.312 18.420 -0.108 RESID 129 (A): H 8.365 8.365 8.317 0.048 RESID 130 (I): N 115.533 115.533 119.071 -3.538 RESID 130 (I): HA 3.491 3.491 3.593 -0.102 RESID 130 (I): CA 64.116 64.116 62.655 1.461 RESID 130 (I): CB 36.786 36.786 36.349 0.437 RESID 130 (I): H 8.044 8.044 8.356 -0.312 RESID 131 (Q): N 118.503 118.503 118.277 0.226 RESID 131 (Q): HA 4.016 4.016 3.948 0.068 RESID 131 (Q): CA 58.791 58.791 59.100 -0.309 RESID 131 (Q): CB 28.439 28.439 28.388 0.051 RESID 131 (Q): H 7.426 7.426 7.936 -0.510 RESID 132 (F): N 120.679 120.679 121.339 -0.660 RESID 132 (F): HA 4.323 4.323 4.211 0.112 RESID 132 (F): CA 60.175 60.175 60.373 -0.198 RESID 132 (F): CB 39.850 39.850 39.094 0.756 RESID 132 (F): H 8.416 8.416 7.836 0.580 RESID 133 (I): N 116.466 116.466 115.731 0.735 RESID 133 (I): HA 3.489 3.489 3.564 -0.075 RESID 133 (I): CA 63.997 63.997 63.959 0.039 RESID 133 (I): CB 37.561 37.561 37.625 -0.064 RESID 133 (I): H 7.964 7.964 7.968 -0.004 RESID 134 (R): N 119.204 119.204 119.411 -0.207 RESID 134 (R): HA 4.322 4.322 4.163 0.159 RESID 134 (R): CA 59.160 59.160 58.571 0.589 RESID 134 (R): CB 30.212 30.212 31.123 -0.911 RESID 134 (R): H 8.449 8.449 8.286 0.163 RESID 135 (Q): N 117.511 117.511 118.770 -1.259 RESID 135 (Q): HA 4.037 4.037 4.228 -0.191 RESID 135 (Q): CA 58.337 58.337 58.015 0.322 RESID 135 (Q): CB 28.439 28.439 28.689 -0.251 RESID 135 (Q): H 7.829 7.829 8.193 -0.364 RESID 136 (K): N 116.364 116.364 116.348 0.016 RESID 136 (K): HA 4.294 4.294 4.316 -0.022 RESID 136 (K): CA 56.209 56.209 55.983 0.226 RESID 136 (K): CB 32.979 32.979 32.682 0.297 RESID 136 (K): H 7.280 7.280 7.647 -0.367 RESID 139 (G): CA 44.845 44.845 45.263 -0.417 RESID 140 (A): N 121.841 121.841 123.738 -1.897 RESID 140 (A): HA 4.356 4.356 4.189 0.167 RESID 140 (A): CA 53.327 53.327 53.357 -0.030 RESID 140 (A): CB 19.574 19.574 19.343 0.231 RESID 140 (A): H 7.553 7.553 8.062 -0.509 RESID 141 (I): N 113.228 113.228 116.018 -2.790 RESID 141 (I): HA 3.338 3.338 4.265 -0.927 RESID 141 (I): CA 65.889 65.889 59.142 6.747 RESID 141 (I): CB 34.188 34.188 38.429 -4.241 RESID 141 (I): H 8.744 8.744 8.134 0.610 RESID 142 (N): N 126.808 126.808 117.948 8.860 RESID 142 (N): HA 4.723 4.723 4.550 0.173 RESID 142 (N): CA 52.083 52.083 55.464 -3.381 RESID 142 (N): CB 37.930 37.930 38.933 -1.003 RESID 142 (N): H 8.538 8.538 8.071 0.467 RESID 144 (K): HA 4.167 4.167 3.985 0.182 RESID 145 (Q): N 120.931 120.931 118.539 2.392 RESID 145 (Q): HA 3.735 3.735 3.996 -0.261 RESID 145 (Q): CA 58.835 58.835 58.407 0.428 RESID 145 (Q): CB 27.803 27.803 27.461 0.342 RESID 145 (Q): H 8.737 8.737 8.460 0.277 RESID 146 (L): N 122.433 122.433 120.497 1.936 RESID 146 (L): HA 3.975 3.975 4.208 -0.233 RESID 146 (L): CA 59.013 59.013 58.492 0.521 RESID 146 (L): CB 41.796 41.796 41.838 -0.042 RESID 146 (L): H 8.917 8.917 8.120 0.797 RESID 147 (T): N 115.378 115.378 113.566 1.812 RESID 147 (T): HA 3.936 3.936 3.857 0.079 RESID 147 (T): CA 66.512 66.512 66.317 0.195 RESID 147 (T): CB 68.865 68.865 68.646 0.219 RESID 147 (T): H 7.948 7.948 7.874 0.074 RESID 148 (Y): N 120.402 120.402 124.158 -3.756 RESID 148 (Y): HA 4.082 4.082 4.146 -0.064 RESID 148 (Y): CA 61.195 61.195 61.714 -0.519 RESID 148 (Y): CB 37.977 37.977 38.218 -0.241 RESID 148 (Y): H 7.366 7.366 8.497 -1.131 RESID 149 (L): N 119.957 119.957 118.950 1.007 RESID 149 (L): HA 3.728 3.728 3.471 0.257 RESID 149 (L): CA 57.541 57.541 56.473 1.068 RESID 149 (L): CB 42.563 42.563 40.591 1.972 RESID 149 (L): H 7.968 7.968 7.541 0.427 RESID 150 (E): N 120.132 120.132 117.458 2.674 RESID 150 (E): HA 2.383 2.383 3.543 -1.160 RESID 150 (E): CA 58.462 58.462 58.670 -0.208 RESID 150 (E): CB 29.581 29.581 29.645 -0.064 RESID 150 (E): H 8.305 8.305 7.446 0.859 RESID 151 (K): N 114.600 114.600 115.567 -0.967 RESID 151 (K): HA 4.071 4.071 4.188 -0.117 RESID 151 (K): CA 55.632 55.632 56.805 -1.173 RESID 151 (K): CB 32.947 32.947 33.253 -0.306 RESID 151 (K): H 7.106 7.106 7.335 -0.229 RESID 152 (Y): N 123.664 123.664 122.664 1.000 RESID 152 (Y): HA 3.775 3.775 4.130 -0.355 RESID 152 (Y): CA 59.659 59.659 58.437 1.222 RESID 152 (Y): CB 38.245 38.245 38.929 -0.684 RESID 152 (Y): H 7.187 7.187 7.526 -0.339 RESID 153 (R): N 130.321 130.321 126.118 4.203 RESID 153 (R): HA 4.765 4.765 4.663 0.102 RESID 153 (R): CA 51.513 51.513 52.207 -0.694 RESID 153 (R): CB 30.180 30.180 31.025 -0.845 RESID 153 (R): H 7.760 7.760 7.974 -0.214 RESID 154 (P): HA 4.640 4.640 4.668 -0.028 RESID 154 (P): CA 62.055 62.055 62.687 -0.632 RESID 154 (P): CB 33.603 33.603 32.626 0.977 RESID 155 (K): N 122.066 122.066 123.148 -1.082 RESID 155 (K): HA 4.438 4.438 4.236 0.202 RESID 155 (K): CA 55.923 55.923 55.970 -0.047 RESID 155 (K): CB 33.443 33.443 32.294 1.149 RESID 155 (K): H 9.586 9.586 8.556 1.030 RESID 156 (Q): N 117.702 117.702 118.241 -0.539 RESID 156 (Q): HA 4.366 4.366 4.258 0.108 RESID 156 (Q): CA 56.549 56.549 57.060 -0.511 RESID 156 (Q): CB 26.728 26.728 27.666 -0.938 RESID 156 (Q): H 8.334 8.334 8.067 0.267 RESID 157 (R): N 117.466 117.466 121.408 -3.942 RESID 157 (R): HA 4.155 4.155 4.500 -0.345 RESID 157 (R): CA 58.022 58.022 57.283 0.739 RESID 157 (R): CB 30.769 30.769 31.069 -0.300 RESID 157 (R): H 8.983 8.983 8.617 0.366 RESID 158 (L): N 117.973 117.973 117.411 0.562 RESID 158 (L): HA 4.629 4.629 4.327 0.302 RESID 158 (L): CA 53.469 53.469 56.029 -2.560 RESID 158 (L): CB 41.505 41.505 42.929 -1.424 RESID 158 (L): H 8.123 8.123 7.740 0.383 RESID 161 (K): HA 4.113 4.113 4.131 -0.018 RESID 161 (K): CA 56.487 56.487 54.316 2.171 RESID 161 (K): CB 33.174 33.174 34.589 -1.415 RESID 161 (K): H 7.856 7.856 8.195 -0.339 N HA C CA CB H RESID 8 (A): -1.270 -0.252 ----- 1.279 -0.682 0.113 RESID 9 (P): ----- 0.315 ----- 0.638 0.131 ----- RESID 10 (V): -0.885 -0.094 ----- -0.343 -0.162 -0.046 RESID 11 (E): 0.295 0.098 ----- -0.387 0.943 -0.084 RESID 12 (V): -0.876 -0.236 ----- 1.425 1.245 0.702 RESID 13 (S): -1.472 0.313 ----- -1.486 1.006 0.412 RESID 14 (Y): -2.489 -0.274 ----- 1.244 0.995 -0.595 RESID 15 (K): 5.726 -0.509 ----- -0.084 -2.196 0.416 RESID 16 (H): 4.970 -0.207 ----- 1.443 -0.631 0.733 RESID 17 (M): 3.380 -2.479 ----- 0.237 -1.143 0.246 RESID 18 (R): 0.508 -0.514 ----- 0.263 0.425 -2.719 RESID 19 (F): -1.931 0.835 ----- 0.064 0.652 -0.058 RESID 20 (L): 1.985 0.012 ----- -1.583 1.948 -0.801 RESID 21 (I): 3.807 -0.106 ----- 1.758 0.622 0.268 RESID 25 (P): ----- -0.104 ----- -1.284 -0.126 ----- RESID 26 (T): 19.238 ----- ----- ----- ----- -1.329 RESID 28 (A): ----- 0.210 ----- -0.263 0.521 ----- RESID 29 (T): -5.160 0.411 ----- -0.959 -1.239 0.065 RESID 30 (L): 2.911 0.043 ----- 0.215 1.976 -0.375 RESID 31 (S): -3.581 ----- ----- ----- ----- -1.497 RESID 32 (T): -1.104 0.049 ----- -1.026 0.069 -0.400 RESID 33 (F): 1.266 0.232 ----- 0.399 1.428 -0.048 RESID 34 (I): -1.158 0.331 ----- 1.708 -5.841 -0.102 RESID 35 (E): 0.406 0.020 ----- 0.119 0.371 -0.295 RESID 36 (D): 0.320 0.028 ----- 0.805 -0.685 0.117 RESID 37 (L): 2.623 -0.511 ----- 0.884 -1.253 0.477 RESID 38 (K): -1.841 -0.082 ----- 0.152 -0.677 0.290 RESID 39 (K): 3.973 0.067 ----- 0.579 0.316 -0.020 RESID 40 (Y): -4.409 0.069 ----- 0.037 1.312 -0.280 RESID 41 (G): 4.806 ----- ----- 1.662 ----- 0.471 RESID 42 (A): 0.761 0.080 ----- 0.399 -1.184 0.327 RESID 43 (T): -5.341 0.052 ----- -0.589 1.049 -0.317 RESID 44 (T): 1.450 0.169 ----- 0.963 0.738 -0.043 RESID 45 (V): 3.324 0.207 ----- -0.535 2.276 0.309 RESID 46 (V): 8.193 -0.058 ----- -1.179 2.012 0.310 RESID 47 (R): 10.029 0.026 ----- -0.917 0.622 1.019 RESID 49 (C): ----- -0.894 ----- -1.192 11.744 ----- RESID 50 (E): -6.936 -0.279 ----- -0.034 1.634 0.116 RESID 51 (V): 5.218 -0.823 ----- 0.617 -0.452 0.443 RESID 52 (T): 2.539 0.082 ----- -0.903 0.453 0.442 RESID 53 (Y): -3.166 -0.322 ----- -0.452 0.772 -0.746 RESID 54 (D): 0.868 -0.298 ----- 0.373 -1.615 0.615 RESID 55 (K): -1.957 0.070 ----- 0.051 1.447 0.013 RESID 56 (T): 2.591 -0.535 ----- 5.604 -2.022 0.213 RESID 57 (P): ----- -0.243 ----- 0.294 0.209 ----- RESID 58 (L): -0.762 -0.136 ----- 1.627 -0.052 -1.024 RESID 59 (E): 0.229 0.323 ----- -0.250 -0.172 -0.953 RESID 60 (K): 1.138 -0.153 ----- 1.188 -0.052 0.383 RESID 61 (D): 1.504 0.273 ----- -0.485 1.117 -0.377 RESID 62 (G): -1.857 ----- ----- 0.109 ----- 0.205 RESID 63 (I): 3.407 0.230 ----- -1.098 -0.866 0.150 RESID 64 (T): 0.634 -0.044 ----- 0.653 1.305 -0.586 RESID 65 (V): 1.228 0.960 ----- -1.335 0.990 0.222 RESID 66 (V): 0.477 -0.190 ----- 0.501 2.439 1.100 RESID 67 (D): 2.611 0.428 ----- 2.313 1.872 0.851 RESID 68 (W): 4.344 0.693 ----- -2.603 -2.113 0.623 RESID 69 (P): ----- -0.763 ----- -0.265 -0.221 ----- RESID 70 (F): -4.727 0.384 ----- -2.897 0.573 -0.986 RESID 71 (D): 1.472 -0.664 ----- 2.485 0.042 0.816 RESID 73 (G): ----- ----- ----- ----- ----- 0.715 RESID 74 (A): -3.093 0.155 ----- 1.021 0.835 -0.435 RESID 75 (P): ----- ----- ----- ----- 0.634 ----- RESID 79 (K): 1.227 -0.429 ----- 1.456 -0.813 1.130 RESID 80 (V): -3.979 -0.164 ----- -0.270 0.708 -1.645 RESID 81 (V): 0.217 -0.518 ----- 3.187 1.145 -0.377 RESID 82 (E): -2.160 -0.011 ----- -0.507 0.341 0.144 RESID 83 (D): 1.676 -0.047 ----- 0.931 -1.380 0.293 RESID 84 (W): 2.553 0.703 ----- -0.836 0.038 1.221 RESID 85 (L): 1.020 -0.340 ----- 0.386 0.752 0.736 RESID 86 (S): -1.114 0.056 ----- 0.297 -0.253 -0.004 RESID 87 (L): 2.643 0.080 ----- 0.762 1.002 0.047 RESID 88 (V): 0.863 -0.625 ----- -0.631 -0.690 0.665 RESID 89 (K): -1.543 -0.287 ----- 0.564 0.392 -0.863 RESID 90 (A): -2.406 -0.208 ----- 1.120 -1.408 -0.453 RESID 91 (K): -2.572 -0.089 ----- -1.344 -1.952 0.009 RESID 92 (F): -6.348 0.236 ----- -1.452 -1.470 -0.847 RESID 93 (C): -0.752 0.661 ----- 2.649 0.173 0.114 RESID 94 (E): -1.218 -0.171 ----- 1.487 -0.008 -0.097 RESID 95 (A): -2.117 0.113 ----- 0.236 -1.781 0.300 RESID 96 (P): ----- 0.422 ----- 0.540 1.065 ----- RESID 97 (G): -0.310 ----- ----- -0.207 ----- 0.897 RESID 98 (S): 0.820 0.211 ----- -0.831 0.273 0.106 RESID 99 (C): -0.867 0.088 ----- -1.183 -2.115 -0.852 RESID 100 (V): 9.337 -0.100 ----- 2.372 0.435 -0.050 RESID 101 (A): -0.963 0.911 ----- -0.716 1.719 0.412 RESID 102 (V): 2.009 0.969 ----- -0.717 -0.830 0.474 RESID 103 (H): -3.721 0.078 ----- -1.887 3.205 0.242 RESID 104 (C): -6.869 0.072 ----- -1.361 2.685 -0.071 RESID 105 (V): -0.630 0.253 ----- 2.809 -0.406 -0.120 RESID 106 (A): 3.792 0.170 ----- 0.284 0.529 1.682 RESID 107 (G): 2.710 ----- ----- 2.035 ----- 0.092 RESID 108 (L): -5.405 0.705 ----- 0.367 4.203 -0.772 RESID 109 (G): 4.184 ----- ----- -0.120 ----- 1.830 RESID 110 (R): 3.981 -0.247 ----- 1.458 3.030 1.838 RESID 112 (P): ----- -0.416 ----- 1.040 -0.523 ----- RESID 113 (V): -2.829 -0.034 ----- -0.207 -0.873 -0.029 RESID 114 (L): -0.493 -0.542 ----- -0.443 -2.104 -1.397 RESID 115 (V): 0.945 -0.368 ----- 1.963 -0.246 -0.426 RESID 116 (A): -1.739 -0.280 ----- 0.740 -0.614 0.205 RESID 117 (L): -3.876 -0.094 ----- 0.724 2.149 0.549 RESID 118 (A): -0.139 0.621 ----- 1.123 1.481 0.911 RESID 119 (L): -2.941 -0.152 ----- 0.624 -1.947 0.438 RESID 120 (I): 4.413 0.773 ----- 0.450 1.616 0.704 RESID 121 (E): 2.429 0.529 ----- 0.216 0.197 0.862 RESID 122 (S): 1.579 0.538 ----- -1.241 1.038 -0.047 RESID 123 (G): -0.360 ----- ----- 0.560 ----- 0.284 RESID 124 (M): 3.230 -0.422 ----- 3.450 -1.842 0.562 RESID 125 (K): 1.776 -0.048 ----- 0.474 0.659 0.484 RESID 126 (Y): -4.174 0.132 ----- -0.770 0.172 0.119 RESID 127 (E): 1.763 0.233 ----- 0.627 0.339 0.461 RESID 128 (D): -0.536 -0.042 ----- -0.517 -0.321 -1.346 RESID 129 (A): 2.722 0.224 ----- 0.124 -0.108 0.048 RESID 130 (I): -3.538 -0.102 ----- 1.461 0.437 -0.312 RESID 131 (Q): 0.226 0.068 ----- -0.309 0.051 -0.510 RESID 132 (F): -0.660 0.112 ----- -0.198 0.756 0.580 RESID 133 (I): 0.735 -0.075 ----- 0.039 -0.064 -0.004 RESID 134 (R): -0.207 0.159 ----- 0.589 -0.911 0.163 RESID 135 (Q): -1.259 -0.191 ----- 0.322 -0.251 -0.364 RESID 136 (K): 0.016 -0.022 ----- 0.226 0.297 -0.367 RESID 139 (G): ----- ----- ----- -0.417 ----- ----- RESID 140 (A): -1.897 0.167 ----- -0.030 0.231 -0.509 RESID 141 (I): -2.790 -0.927 ----- 6.747 -4.241 0.610 RESID 142 (N): 8.860 0.173 ----- -3.381 -1.003 0.467 RESID 144 (K): ----- 0.182 ----- ----- ----- ----- RESID 145 (Q): 2.392 -0.261 ----- 0.428 0.342 0.277 RESID 146 (L): 1.936 -0.233 ----- 0.521 -0.042 0.797 RESID 147 (T): 1.812 0.079 ----- 0.195 0.219 0.074 RESID 148 (Y): -3.756 -0.064 ----- -0.519 -0.241 -1.131 RESID 149 (L): 1.007 0.257 ----- 1.068 1.972 0.427 RESID 150 (E): 2.674 -1.160 ----- -0.208 -0.064 0.859 RESID 151 (K): -0.967 -0.117 ----- -1.173 -0.306 -0.229 RESID 152 (Y): 1.000 -0.355 ----- 1.222 -0.684 -0.339 RESID 153 (R): 4.203 0.102 ----- -0.694 -0.845 -0.214 RESID 154 (P): ----- -0.028 ----- -0.632 0.977 ----- RESID 155 (K): -1.082 0.202 ----- -0.047 1.149 1.030 RESID 156 (Q): -0.539 0.108 ----- -0.511 -0.938 0.267 RESID 157 (R): -3.942 -0.345 ----- 0.739 -0.300 0.366 RESID 158 (L): 0.562 0.302 ----- -2.560 -1.424 0.383 RESID 161 (K): ----- -0.018 ----- 2.171 -1.415 -0.339 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 125 Average Difference: -0.439 +/- 3.580 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 145 Average Difference: -0.040 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 135 Average Difference: -0.263 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.708 ppm Count: 129 Average Difference: -0.186 +/- 1.704 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 127 Average Difference: -0.075 +/- 0.684 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.420 -0.073 RESID 7 (P): CA 62.538 62.538 62.772 -0.234 RESID 7 (P): CB 31.792 31.792 32.390 -0.598 RESID 8 (A): N 126.708 126.708 126.239 0.469 RESID 8 (A): HA 4.611 4.611 4.884 -0.273 RESID 8 (A): CA 50.308 50.308 48.746 1.562 RESID 8 (A): CB 18.205 18.205 19.439 -1.234 RESID 8 (A): H 8.399 8.399 8.215 0.184 RESID 9 (P): HA 4.651 4.651 4.312 0.339 RESID 9 (P): CA 62.583 62.583 62.048 0.535 RESID 9 (P): CB 32.511 32.511 32.440 0.071 RESID 10 (V): N 118.581 118.581 119.449 -0.868 RESID 10 (V): HA 4.301 4.301 4.400 -0.099 RESID 10 (V): CA 60.833 60.833 61.104 -0.271 RESID 10 (V): CB 34.677 34.677 34.586 0.091 RESID 10 (V): H 8.025 8.025 7.984 0.041 RESID 11 (E): N 129.673 129.673 129.126 0.547 RESID 11 (E): HA 5.085 5.085 5.091 -0.006 RESID 11 (E): CA 54.747 54.747 55.100 -0.353 RESID 11 (E): CB 32.129 32.129 31.561 0.568 RESID 11 (E): H 8.723 8.723 8.806 -0.083 RESID 12 (V): N 127.093 127.093 128.087 -0.994 RESID 12 (V): HA 4.283 4.283 4.470 -0.187 RESID 12 (V): CA 61.596 61.596 60.216 1.380 RESID 12 (V): CB 34.546 34.546 34.847 -0.301 RESID 12 (V): H 9.247 9.247 8.865 0.382 RESID 13 (S): N 123.385 123.385 125.270 -1.885 RESID 13 (S): HA 5.302 5.302 4.747 0.555 RESID 13 (S): CA 56.409 56.409 58.520 -2.111 RESID 13 (S): CB 64.981 64.981 63.272 1.709 RESID 13 (S): H 9.001 9.001 8.641 0.360 RESID 14 (Y): N 124.413 124.413 127.367 -2.954 RESID 14 (Y): HA 4.537 4.537 4.442 0.095 RESID 14 (Y): CA 58.233 58.233 58.908 -0.675 RESID 14 (Y): CB 41.579 41.579 40.105 1.474 RESID 14 (Y): H 8.347 8.347 8.583 -0.236 RESID 15 (K): N 125.130 125.130 118.888 6.242 RESID 15 (K): HA 3.399 3.399 4.041 -0.642 RESID 15 (K): CA 58.374 58.374 58.725 -0.351 RESID 15 (K): CB 29.894 29.894 32.461 -2.567 RESID 15 (K): H 8.820 8.820 8.760 0.060 RESID 16 (H): N 121.278 121.278 115.210 6.068 RESID 16 (H): HA 4.450 4.450 4.615 -0.165 RESID 16 (H): CA 56.738 56.738 55.327 1.411 RESID 16 (H): CB 30.229 30.229 30.598 -0.369 RESID 16 (H): H 8.784 8.784 8.225 0.559 RESID 17 (M): N 120.113 120.113 115.049 5.064 RESID 17 (M): HA 2.326 2.326 4.838 -2.512 RESID 17 (M): CA 54.714 54.714 53.905 0.809 RESID 17 (M): CB 34.848 34.848 35.438 -0.590 RESID 17 (M): H 8.106 8.106 7.498 0.608 RESID 18 (R): N 121.252 121.252 119.499 1.753 RESID 18 (R): HA 4.839 4.839 5.149 -0.310 RESID 18 (R): CA 56.794 56.794 56.444 0.350 RESID 18 (R): CB 33.816 33.816 33.911 -0.095 RESID 18 (R): H 5.904 5.904 8.531 -2.627 RESID 19 (F): N 121.195 121.195 121.353 -0.158 RESID 19 (F): HA 6.000 6.000 5.206 0.794 RESID 19 (F): CA 55.618 55.618 56.049 -0.431 RESID 19 (F): CB 43.616 43.616 44.074 -0.458 RESID 19 (F): H 9.178 9.178 9.346 -0.168 RESID 20 (L): N 123.804 123.804 122.372 1.432 RESID 20 (L): HA 5.110 5.110 5.250 -0.140 RESID 20 (L): CA 52.568 52.568 54.085 -1.517 RESID 20 (L): CB 46.883 46.883 45.016 1.867 RESID 20 (L): H 8.601 8.601 9.236 -0.635 RESID 21 (I): N 126.661 126.661 122.561 4.100 RESID 21 (I): HA 5.131 5.131 5.229 -0.098 RESID 21 (I): CA 60.828 60.828 58.869 1.959 RESID 21 (I): CB 38.209 38.209 37.807 0.402 RESID 21 (I): H 9.323 9.323 9.191 0.132 RESID 25 (P): HA 4.329 4.329 4.492 -0.163 RESID 25 (P): CA 61.818 61.818 63.093 -1.276 RESID 25 (P): CB 32.524 32.524 32.586 -0.062 RESID 26 (T): N 131.812 131.812 109.657 22.155 RESID 26 (T): H 6.781 6.781 8.438 -1.657 RESID 28 (A): HA 4.344 4.344 4.252 0.092 RESID 28 (A): CA 54.021 54.021 53.808 0.213 RESID 28 (A): CB 19.183 19.183 19.284 -0.101 RESID 29 (T): N 104.375 104.375 111.555 -7.180 RESID 29 (T): HA 4.847 4.847 4.344 0.503 RESID 29 (T): CA 60.370 60.370 61.494 -1.124 RESID 29 (T): CB 69.135 69.135 69.736 -0.601 RESID 29 (T): H 7.642 7.642 7.771 -0.129 RESID 30 (L): N 124.383 124.383 121.070 3.313 RESID 30 (L): HA 4.013 4.013 4.021 -0.008 RESID 30 (L): CA 57.711 57.711 57.168 0.543 RESID 30 (L): CB 42.354 42.354 40.721 1.633 RESID 30 (L): H 7.356 7.356 8.145 -0.788 RESID 31 (S): N 111.792 111.792 114.591 -2.799 RESID 31 (S): H 6.915 6.915 8.444 -1.529 RESID 32 (T): N 116.374 116.374 115.675 0.699 RESID 32 (T): HA 4.109 4.109 4.144 -0.035 RESID 32 (T): CA 65.142 65.142 66.105 -0.963 RESID 32 (T): CB 68.628 68.628 68.855 -0.227 RESID 32 (T): H 7.589 7.589 7.965 -0.376 RESID 33 (F): N 124.790 124.790 123.351 1.439 RESID 33 (F): HA 4.475 4.475 4.565 -0.090 RESID 33 (F): CA 61.050 61.050 60.069 0.981 RESID 33 (F): CB 39.839 39.839 38.605 1.234 RESID 33 (F): H 7.644 7.644 7.979 -0.335 RESID 34 (I): N 117.776 117.776 117.561 0.215 RESID 34 (I): HA 3.347 3.347 3.008 0.339 RESID 34 (I): CA 67.022 67.022 65.419 1.603 RESID 34 (I): CB 31.646 31.646 37.356 -5.710 RESID 34 (I): H 8.535 8.535 8.701 -0.166 RESID 35 (E): N 119.202 119.202 119.548 -0.346 RESID 35 (E): HA 3.927 3.927 3.983 -0.056 RESID 35 (E): CA 59.746 59.746 59.682 0.064 RESID 35 (E): CB 29.375 29.375 29.039 0.336 RESID 35 (E): H 7.512 7.512 7.517 -0.005 RESID 36 (D): N 121.117 121.117 120.427 0.690 RESID 36 (D): HA 4.554 4.554 4.482 0.072 RESID 36 (D): CA 57.938 57.938 57.151 0.787 RESID 36 (D): CB 40.119 40.119 40.360 -0.241 RESID 36 (D): H 8.049 8.049 8.384 -0.335 RESID 37 (L): N 119.257 119.257 116.909 2.348 RESID 37 (L): HA 3.753 3.753 4.224 -0.471 RESID 37 (L): CA 58.503 58.503 57.800 0.703 RESID 37 (L): CB 39.960 39.960 41.028 -1.068 RESID 37 (L): H 8.016 8.016 7.594 0.422 RESID 38 (K): N 117.743 117.743 119.890 -2.147 RESID 38 (K): HA 4.098 4.098 4.060 0.038 RESID 38 (K): CA 59.304 59.304 59.441 -0.137 RESID 38 (K): CB 32.268 32.268 32.697 -0.428 RESID 38 (K): H 8.336 8.336 7.839 0.497 RESID 39 (K): N 122.164 122.164 117.772 4.392 RESID 39 (K): HA 4.156 4.156 4.087 0.069 RESID 39 (K): CA 59.433 59.433 58.858 0.575 RESID 39 (K): CB 32.411 32.411 32.065 0.346 RESID 39 (K): H 8.113 8.113 8.156 -0.043 RESID 40 (Y): N 114.347 114.347 119.348 -5.001 RESID 40 (Y): HA 4.395 4.395 4.305 0.090 RESID 40 (Y): CA 59.650 59.650 59.771 -0.121 RESID 40 (Y): CB 39.696 39.696 38.522 1.174 RESID 40 (Y): H 7.626 7.626 7.927 -0.301 RESID 41 (G): N 109.921 109.921 104.336 5.585 RESID 41 (G): CA 46.766 46.766 44.885 1.881 RESID 41 (G): H 7.878 7.878 7.315 0.563 RESID 42 (A): N 123.757 123.757 123.116 0.641 RESID 42 (A): HA 5.158 5.158 4.998 0.160 RESID 42 (A): CA 51.138 51.138 50.793 0.345 RESID 42 (A): CB 19.909 19.909 20.507 -0.598 RESID 42 (A): H 8.544 8.544 8.330 0.214 RESID 43 (T): N 109.574 109.574 114.298 -4.724 RESID 43 (T): HA 4.479 4.479 4.448 0.031 RESID 43 (T): CA 61.144 61.144 61.364 -0.220 RESID 43 (T): CB 69.180 69.180 68.174 1.006 RESID 43 (T): H 7.969 7.969 8.424 -0.455 RESID 44 (T): N 118.101 118.101 116.395 1.706 RESID 44 (T): HA 5.226 5.226 5.042 0.184 RESID 44 (T): CA 62.061 62.061 60.943 1.118 RESID 44 (T): CB 72.595 72.595 71.891 0.704 RESID 44 (T): H 7.458 7.458 7.463 -0.005 RESID 45 (V): N 127.571 127.571 124.402 3.169 RESID 45 (V): HA 4.702 4.702 4.466 0.236 RESID 45 (V): CA 60.504 60.504 60.249 0.255 RESID 45 (V): CB 35.182 35.182 32.895 2.287 RESID 45 (V): H 9.398 9.398 9.020 0.378 RESID 46 (V): N 129.011 129.011 122.031 6.980 RESID 46 (V): HA 4.330 4.330 4.237 0.094 RESID 46 (V): CA 61.517 61.517 62.212 -0.695 RESID 46 (V): CB 32.232 32.232 29.463 2.769 RESID 46 (V): H 9.342 9.342 8.956 0.386 RESID 47 (R): N 129.852 129.852 117.920 11.932 RESID 47 (R): HA 4.295 4.295 4.119 0.176 RESID 47 (R): CA 56.019 56.019 56.236 -0.217 RESID 47 (R): CB 30.817 30.817 29.855 0.962 RESID 47 (R): H 9.037 9.037 7.910 1.127 RESID 49 (C): HA 3.934 3.934 4.765 -0.831 RESID 49 (C): CA 55.688 55.688 57.118 -1.430 RESID 49 (C): CB 41.121 41.121 29.272 11.849 RESID 50 (E): N 114.931 114.931 121.268 -6.337 RESID 50 (E): HA 4.086 4.086 4.401 -0.315 RESID 50 (E): CA 56.300 56.300 56.255 0.045 RESID 50 (E): CB 29.445 29.445 27.593 1.852 RESID 50 (E): H 8.669 8.669 8.434 0.235 RESID 51 (V): N 122.453 122.453 117.314 5.139 RESID 51 (V): HA 3.421 3.421 4.169 -0.748 RESID 51 (V): CA 64.120 64.120 63.210 0.910 RESID 51 (V): CB 32.030 32.030 32.538 -0.508 RESID 51 (V): H 8.356 8.356 7.873 0.483 RESID 52 (T): N 118.382 118.382 115.315 3.067 RESID 52 (T): HA 4.525 4.525 4.400 0.125 RESID 52 (T): CA 61.197 61.197 61.566 -0.369 RESID 52 (T): CB 69.429 69.429 69.082 0.347 RESID 52 (T): H 8.936 8.936 8.319 0.617 RESID 53 (Y): N 116.747 116.747 121.852 -5.105 RESID 53 (Y): HA 4.762 4.762 4.730 0.032 RESID 53 (Y): CA 55.653 55.653 57.700 -2.047 RESID 53 (Y): CB 39.833 39.833 40.106 -0.273 RESID 53 (Y): H 7.040 7.040 7.770 -0.730 RESID 54 (D): N 123.720 123.720 125.918 -2.198 RESID 54 (D): HA 4.508 4.508 4.261 0.247 RESID 54 (D): CA 53.571 53.571 54.190 -0.619 RESID 54 (D): CB 41.364 41.364 41.668 -0.304 RESID 54 (D): H 9.280 9.280 8.179 1.101 RESID 55 (K): N 121.455 121.455 118.716 2.739 RESID 55 (K): HA 4.519 4.519 4.257 0.262 RESID 55 (K): CA 56.944 56.944 55.498 1.446 RESID 55 (K): CB 32.940 32.940 30.947 1.993 RESID 55 (K): H 8.497 8.497 8.093 0.404 RESID 56 (T): N 120.743 120.743 116.991 3.752 RESID 56 (T): HA 4.120 4.120 4.654 -0.534 RESID 56 (T): CA 68.652 68.652 63.676 4.976 RESID 56 (T): CB 66.508 66.508 68.920 -2.412 RESID 56 (T): H 8.701 8.701 7.995 0.706 RESID 57 (P): HA 4.291 4.291 4.423 -0.132 RESID 57 (P): CA 65.833 65.833 65.686 0.147 RESID 57 (P): CB 31.390 31.390 31.392 -0.003 RESID 58 (L): N 116.313 116.313 116.900 -0.587 RESID 58 (L): HA 4.054 4.054 4.018 0.036 RESID 58 (L): CA 59.142 59.142 57.689 1.453 RESID 58 (L): CB 40.354 40.354 39.894 0.460 RESID 58 (L): H 7.170 7.170 8.543 -1.373 RESID 59 (E): N 120.470 120.470 119.487 0.983 RESID 59 (E): HA 4.391 4.391 4.092 0.299 RESID 59 (E): CA 59.104 59.104 58.686 0.418 RESID 59 (E): CB 29.326 29.326 29.142 0.184 RESID 59 (E): H 7.794 7.794 8.459 -0.665 RESID 60 (K): N 119.911 119.911 119.318 0.593 RESID 60 (K): HA 4.108 4.108 4.207 -0.099 RESID 60 (K): CA 58.555 58.555 57.548 1.007 RESID 60 (K): CB 32.063 32.063 31.981 0.082 RESID 60 (K): H 8.246 8.246 7.781 0.465 RESID 61 (D): N 119.142 119.142 117.186 1.956 RESID 61 (D): HA 4.970 4.970 4.694 0.276 RESID 61 (D): CA 53.779 53.779 54.182 -0.403 RESID 61 (D): CB 41.887 41.887 40.714 1.173 RESID 61 (D): H 7.235 7.235 7.638 -0.403 RESID 62 (G): N 105.820 105.820 107.712 -1.892 RESID 62 (G): CA 46.042 46.042 45.887 0.155 RESID 62 (G): H 7.742 7.742 7.547 0.195 RESID 63 (I): N 123.074 123.074 119.974 3.100 RESID 63 (I): HA 4.338 4.338 4.149 0.189 RESID 63 (I): CA 59.530 59.530 60.242 -0.712 RESID 63 (I): CB 38.518 38.518 39.310 -0.792 RESID 63 (I): H 7.870 7.870 7.694 0.176 RESID 64 (T): N 123.510 123.510 122.898 0.612 RESID 64 (T): HA 4.316 4.316 4.318 -0.002 RESID 64 (T): CA 63.015 63.015 62.293 0.722 RESID 64 (T): CB 70.376 70.376 69.470 0.906 RESID 64 (T): H 8.200 8.200 8.706 -0.506 RESID 65 (V): N 128.299 128.299 127.161 1.138 RESID 65 (V): HA 5.048 5.048 4.101 0.947 RESID 65 (V): CA 61.047 61.047 62.088 -1.041 RESID 65 (V): CB 33.117 33.117 32.161 0.956 RESID 65 (V): H 8.919 8.919 8.687 0.232 RESID 66 (V): N 129.962 129.962 129.815 0.147 RESID 66 (V): HA 3.927 3.927 4.121 -0.194 RESID 66 (V): CA 60.683 60.683 61.050 -0.367 RESID 66 (V): CB 33.620 33.620 31.758 1.862 RESID 66 (V): H 9.145 9.145 7.980 1.165 RESID 67 (D): N 126.437 126.437 124.235 2.202 RESID 67 (D): HA 5.319 5.319 4.974 0.345 RESID 67 (D): CA 54.170 54.170 52.611 1.558 RESID 67 (D): CB 43.071 43.071 41.845 1.226 RESID 67 (D): H 8.099 8.099 7.926 0.173 RESID 68 (W): N 125.863 125.863 123.575 2.288 RESID 68 (W): HA 5.540 5.540 4.884 0.656 RESID 68 (W): CA 51.631 51.631 53.479 -1.848 RESID 68 (W): CB 30.303 30.303 30.369 -0.066 RESID 68 (W): H 8.305 8.305 8.148 0.157 RESID 69 (P): HA 3.985 3.985 4.434 -0.449 RESID 69 (P): CA 62.943 62.943 63.196 -0.253 RESID 69 (P): CB 31.544 31.544 31.703 -0.159 RESID 70 (F): N 113.153 113.153 116.302 -3.149 RESID 70 (F): HA 4.760 4.760 4.275 0.485 RESID 70 (F): CA 56.067 56.067 58.982 -2.915 RESID 70 (F): CB 39.334 39.334 38.812 0.522 RESID 70 (F): H 7.237 7.237 7.616 -0.379 RESID 71 (D): N 120.632 120.632 120.131 0.501 RESID 71 (D): HA 4.282 4.282 4.528 -0.246 RESID 71 (D): CA 55.907 55.907 54.978 0.929 RESID 71 (D): CB 41.099 41.099 39.916 1.183 RESID 71 (D): H 8.514 8.514 7.694 0.820 RESID 73 (G): H 8.510 8.510 7.772 0.738 RESID 74 (A): N 123.138 123.138 121.467 1.671 RESID 74 (A): HA 4.840 4.840 4.056 0.784 RESID 74 (A): CA 50.106 50.106 51.888 -1.782 RESID 74 (A): CB 20.264 20.264 18.087 2.178 RESID 74 (A): H 7.833 7.833 8.134 -0.301 RESID 75 (P): CB 31.456 31.456 31.395 0.061 RESID 79 (K): N 119.944 119.944 121.204 -1.260 RESID 79 (K): HA 3.940 3.940 4.321 -0.381 RESID 79 (K): CA 58.824 58.824 57.628 1.196 RESID 79 (K): CB 32.310 32.310 32.806 -0.496 RESID 79 (K): H 8.425 8.425 7.478 0.947 RESID 80 (V): N 116.231 116.231 119.589 -3.358 RESID 80 (V): HA 3.395 3.395 3.555 -0.160 RESID 80 (V): CA 64.913 64.913 65.676 -0.763 RESID 80 (V): CB 31.293 31.293 30.884 0.409 RESID 80 (V): H 6.338 6.338 8.190 -1.852 RESID 81 (V): N 118.082 118.082 115.110 2.972 RESID 81 (V): HA 3.185 3.185 3.597 -0.412 RESID 81 (V): CA 68.624 68.624 66.003 2.621 RESID 81 (V): CB 31.645 31.645 31.162 0.483 RESID 81 (V): H 7.362 7.362 7.792 -0.430 RESID 82 (E): N 117.196 117.196 120.226 -3.030 RESID 82 (E): HA 3.936 3.936 3.961 -0.025 RESID 82 (E): CA 59.494 59.494 60.066 -0.572 RESID 82 (E): CB 29.451 29.451 29.156 0.295 RESID 82 (E): H 7.878 7.878 8.143 -0.265 RESID 83 (D): N 121.828 121.828 120.701 1.127 RESID 83 (D): HA 4.239 4.239 4.532 -0.293 RESID 83 (D): CA 57.279 57.279 57.541 -0.263 RESID 83 (D): CB 38.149 38.149 40.668 -2.519 RESID 83 (D): H 8.156 8.156 7.866 0.290 RESID 84 (W): N 124.374 124.374 121.949 2.425 RESID 84 (W): HA 4.924 4.924 4.443 0.481 RESID 84 (W): CA 60.022 60.022 60.926 -0.904 RESID 84 (W): CB 29.810 29.810 29.819 -0.009 RESID 84 (W): H 8.939 8.939 7.826 1.113 RESID 85 (L): N 117.918 117.918 117.411 0.507 RESID 85 (L): HA 3.760 3.760 4.124 -0.364 RESID 85 (L): CA 57.998 57.998 57.278 0.721 RESID 85 (L): CB 41.329 41.329 40.567 0.762 RESID 85 (L): H 8.723 8.723 8.285 0.438 RESID 86 (S): N 114.182 114.182 114.691 -0.509 RESID 86 (S): HA 4.187 4.187 4.262 -0.075 RESID 86 (S): CA 61.997 61.997 61.571 0.426 RESID 86 (S): CB 62.984 62.984 63.109 -0.125 RESID 86 (S): H 8.067 8.067 8.160 -0.093 RESID 87 (L): N 125.441 125.441 122.759 2.682 RESID 87 (L): HA 4.210 4.210 4.132 0.078 RESID 87 (L): CA 58.937 58.937 58.277 0.660 RESID 87 (L): CB 42.579 42.579 41.662 0.917 RESID 87 (L): H 8.300 8.300 8.044 0.256 RESID 88 (V): N 116.784 116.784 116.089 0.695 RESID 88 (V): HA 3.066 3.066 3.735 -0.669 RESID 88 (V): CA 66.385 66.385 66.708 -0.323 RESID 88 (V): CB 30.764 30.764 31.132 -0.368 RESID 88 (V): H 8.468 8.468 7.936 0.532 RESID 89 (K): N 118.569 118.569 119.403 -0.834 RESID 89 (K): HA 4.025 4.025 4.327 -0.302 RESID 89 (K): CA 59.476 59.476 58.606 0.870 RESID 89 (K): CB 32.856 32.856 32.321 0.535 RESID 89 (K): H 7.652 7.652 8.311 -0.659 RESID 90 (A): N 119.043 119.043 121.663 -2.620 RESID 90 (A): HA 4.151 4.151 4.316 -0.165 RESID 90 (A): CA 55.045 55.045 53.768 1.277 RESID 90 (A): CB 18.454 18.454 19.693 -1.239 RESID 90 (A): H 7.616 7.616 8.050 -0.434 RESID 91 (K): N 117.654 117.654 120.114 -2.460 RESID 91 (K): HA 3.937 3.937 4.137 -0.200 RESID 91 (K): CA 57.754 57.754 58.879 -1.125 RESID 91 (K): CB 30.163 30.163 31.862 -1.699 RESID 91 (K): H 8.658 8.658 8.614 0.044 RESID 92 (F): N 113.471 113.471 119.137 -5.666 RESID 92 (F): HA 4.619 4.619 4.535 0.084 RESID 92 (F): CA 58.595 58.595 58.858 -0.263 RESID 92 (F): CB 37.684 37.684 39.609 -1.925 RESID 92 (F): H 7.472 7.472 8.049 -0.577 RESID 93 (C): N 117.138 117.138 118.023 -0.885 RESID 93 (C): HA 4.363 4.363 3.592 0.771 RESID 93 (C): CA 61.964 61.964 59.718 2.246 RESID 93 (C): CB 27.478 27.478 27.306 0.172 RESID 93 (C): H 7.562 7.562 7.613 -0.051 RESID 94 (E): N 118.594 118.594 119.394 -0.800 RESID 94 (E): HA 4.127 4.127 4.322 -0.195 RESID 94 (E): CA 58.041 58.041 56.508 1.533 RESID 94 (E): CB 30.073 30.073 30.209 -0.136 RESID 94 (E): H 8.236 8.236 8.390 -0.154 RESID 95 (A): N 121.081 121.081 123.268 -2.187 RESID 95 (A): HA 4.877 4.877 4.769 0.108 RESID 95 (A): CA 49.369 49.369 49.083 0.286 RESID 95 (A): CB 18.124 18.124 19.714 -1.590 RESID 95 (A): H 7.898 7.898 7.454 0.444 RESID 96 (P): HA 4.823 4.823 4.390 0.433 RESID 96 (P): CA 63.967 63.967 63.407 0.560 RESID 96 (P): CB 31.556 31.556 30.411 1.145 RESID 97 (G): N 113.478 113.478 113.521 -0.043 RESID 97 (G): CA 45.699 45.699 45.888 -0.189 RESID 97 (G): H 9.198 9.198 8.282 0.916 RESID 98 (S): N 115.643 115.643 114.399 1.244 RESID 98 (S): HA 4.560 4.560 4.261 0.299 RESID 98 (S): CA 58.923 58.923 59.919 -0.996 RESID 98 (S): CB 64.427 64.427 64.292 0.135 RESID 98 (S): H 8.066 8.066 8.022 0.044 RESID 99 (C): N 115.484 115.484 116.130 -0.646 RESID 99 (C): HA 5.397 5.397 4.963 0.434 RESID 99 (C): CA 55.787 55.787 56.988 -1.201 RESID 99 (C): CB 29.985 29.985 31.645 -1.660 RESID 99 (C): H 7.532 7.532 8.201 -0.669 RESID 100 (V): N 128.065 128.065 117.028 11.037 RESID 100 (V): HA 4.308 4.308 4.231 0.077 RESID 100 (V): CA 61.631 61.631 59.992 1.639 RESID 100 (V): CB 34.384 34.384 32.273 2.111 RESID 100 (V): H 8.392 8.392 8.038 0.354 RESID 101 (A): N 130.346 130.346 129.946 0.400 RESID 101 (A): HA 5.760 5.760 4.964 0.796 RESID 101 (A): CA 50.101 50.101 50.944 -0.843 RESID 101 (A): CB 21.118 21.118 19.351 1.767 RESID 101 (A): H 8.882 8.882 8.186 0.696 RESID 102 (V): N 120.866 120.866 117.467 3.399 RESID 102 (V): HA 5.623 5.623 4.564 1.059 RESID 102 (V): CA 58.795 58.795 59.971 -1.176 RESID 102 (V): CB 35.140 35.140 35.754 -0.614 RESID 102 (V): H 9.359 9.359 8.842 0.517 RESID 103 (H): N 120.019 120.019 122.868 -2.849 RESID 103 (H): HA 4.783 4.783 4.640 0.143 RESID 103 (H): CA 55.292 55.292 57.019 -1.727 RESID 103 (H): CB 33.032 33.032 30.855 2.177 RESID 103 (H): H 8.749 8.749 8.511 0.238 RESID 104 (C): N 118.175 118.175 126.057 -7.882 RESID 104 (C): HA 4.697 4.697 4.718 -0.021 RESID 104 (C): CA 56.265 56.265 57.494 -1.229 RESID 104 (C): CB 33.179 33.179 30.383 2.796 RESID 104 (C): H 8.428 8.428 8.156 0.272 RESID 105 (V): N 125.962 125.962 124.553 1.409 RESID 105 (V): HA 4.219 4.219 3.876 0.343 RESID 105 (V): CA 66.483 66.483 64.871 1.613 RESID 105 (V): CB 32.383 32.383 31.940 0.443 RESID 105 (V): H 8.422 8.422 8.313 0.109 RESID 106 (A): N 123.180 123.180 119.960 3.220 RESID 106 (A): HA 4.695 4.695 4.528 0.167 RESID 106 (A): CA 52.862 52.862 52.442 0.420 RESID 106 (A): CB 20.123 20.123 19.481 0.642 RESID 106 (A): H 9.997 9.997 8.058 1.939 RESID 107 (G): N 109.076 109.076 106.867 2.209 RESID 107 (G): CA 46.619 46.619 45.136 1.483 RESID 107 (G): H 8.019 8.019 7.806 0.213 RESID 108 (L): N 117.413 117.413 123.614 -6.201 RESID 108 (L): HA 4.464 4.464 3.712 0.752 RESID 108 (L): CA 55.782 55.782 57.334 -1.552 RESID 108 (L): CB 45.820 45.820 41.050 4.770 RESID 108 (L): H 7.598 7.598 8.370 -0.772 RESID 109 (G): N 111.143 111.143 103.631 7.512 RESID 109 (G): CA 47.641 47.641 46.351 1.290 RESID 109 (G): H 10.576 10.576 8.081 2.495 RESID 110 (R): N 127.464 127.464 122.027 5.437 RESID 110 (R): HA 3.555 3.555 3.862 -0.307 RESID 110 (R): CA 60.426 60.426 58.896 1.530 RESID 110 (R): CB 32.183 32.183 29.325 2.858 RESID 110 (R): H 10.234 10.234 8.657 1.577 RESID 112 (P): HA 3.884 3.884 4.263 -0.379 RESID 112 (P): CA 66.532 66.532 65.481 1.051 RESID 112 (P): CB 30.909 30.909 31.496 -0.587 RESID 113 (V): N 116.720 116.720 119.583 -2.863 RESID 113 (V): HA 3.560 3.560 3.652 -0.092 RESID 113 (V): CA 66.730 66.730 66.798 -0.068 RESID 113 (V): CB 30.523 30.523 31.209 -0.686 RESID 113 (V): H 8.340 8.340 8.475 -0.135 RESID 114 (L): N 119.045 119.045 118.763 0.282 RESID 114 (L): HA 3.658 3.658 3.996 -0.338 RESID 114 (L): CA 58.030 58.030 58.132 -0.102 RESID 114 (L): CB 38.799 38.799 41.608 -2.809 RESID 114 (L): H 6.990 6.990 8.303 -1.313 RESID 115 (V): N 120.270 120.270 116.250 4.020 RESID 115 (V): HA 3.043 3.043 3.878 -0.835 RESID 115 (V): CA 67.509 67.509 65.889 1.620 RESID 115 (V): CB 30.787 30.787 31.161 -0.374 RESID 115 (V): H 7.188 7.188 7.909 -0.721 RESID 116 (A): N 121.280 121.280 122.553 -1.273 RESID 116 (A): HA 3.761 3.761 4.113 -0.352 RESID 116 (A): CA 55.857 55.857 55.240 0.617 RESID 116 (A): CB 17.868 17.868 18.117 -0.249 RESID 116 (A): H 8.649 8.649 8.191 0.458 RESID 117 (L): N 116.557 116.557 121.069 -4.512 RESID 117 (L): HA 3.768 3.768 3.927 -0.159 RESID 117 (L): CA 58.360 58.360 57.883 0.477 RESID 117 (L): CB 43.067 43.067 40.793 2.274 RESID 117 (L): H 8.048 8.048 7.405 0.643 RESID 118 (A): N 119.916 119.916 120.321 -0.405 RESID 118 (A): HA 4.069 4.069 3.571 0.498 RESID 118 (A): CA 55.364 55.364 54.375 0.989 RESID 118 (A): CB 18.627 18.627 17.335 1.292 RESID 118 (A): H 7.691 7.691 6.834 0.857 RESID 119 (L): N 116.962 116.962 119.706 -2.744 RESID 119 (L): HA 3.875 3.875 4.083 -0.208 RESID 119 (L): CA 58.425 58.425 57.689 0.736 RESID 119 (L): CB 39.785 39.785 41.856 -2.071 RESID 119 (L): H 7.988 7.988 7.792 0.196 RESID 120 (I): N 123.209 123.209 119.661 3.548 RESID 120 (I): HA 4.749 4.749 3.990 0.759 RESID 120 (I): CA 64.104 64.104 63.865 0.239 RESID 120 (I): CB 39.242 39.242 37.634 1.608 RESID 120 (I): H 8.643 8.643 8.190 0.453 RESID 121 (E): N 121.219 121.219 118.970 2.249 RESID 121 (E): HA 4.508 4.508 3.968 0.540 RESID 121 (E): CA 59.139 59.139 59.145 -0.006 RESID 121 (E): CB 29.233 29.233 28.858 0.375 RESID 121 (E): H 8.680 8.680 7.844 0.836 RESID 122 (S): N 114.306 114.306 112.208 2.098 RESID 122 (S): HA 4.783 4.783 4.252 0.531 RESID 122 (S): CA 58.581 58.581 60.493 -1.912 RESID 122 (S): CB 64.656 64.656 63.868 0.788 RESID 122 (S): H 7.834 7.834 8.033 -0.199 RESID 123 (G): N 108.666 108.666 109.641 -0.975 RESID 123 (G): CA 45.080 45.080 44.587 0.493 RESID 123 (G): H 7.902 7.902 7.901 0.001 RESID 124 (M): N 123.358 123.358 119.893 3.465 RESID 124 (M): HA 4.258 4.258 4.660 -0.402 RESID 124 (M): CA 56.698 56.698 53.592 3.106 RESID 124 (M): CB 34.104 34.104 35.465 -1.361 RESID 124 (M): H 7.970 7.970 7.439 0.531 RESID 125 (K): N 125.848 125.848 123.938 1.910 RESID 125 (K): HA 4.294 4.294 4.405 -0.111 RESID 125 (K): CA 56.909 56.909 56.290 0.619 RESID 125 (K): CB 32.737 32.737 32.126 0.611 RESID 125 (K): H 8.903 8.903 8.427 0.476 RESID 126 (Y): N 124.016 124.016 127.190 -3.174 RESID 126 (Y): HA 4.060 4.060 3.977 0.083 RESID 126 (Y): CA 61.734 61.734 63.209 -1.476 RESID 126 (Y): CB 37.942 37.942 38.132 -0.190 RESID 126 (Y): H 9.242 9.242 9.032 0.210 RESID 127 (E): N 119.702 119.702 118.559 1.143 RESID 127 (E): HA 3.393 3.393 3.102 0.291 RESID 127 (E): CA 60.215 60.215 59.284 0.931 RESID 127 (E): CB 28.985 28.985 28.490 0.495 RESID 127 (E): H 9.102 9.102 8.289 0.813 RESID 128 (D): N 118.661 118.661 119.237 -0.576 RESID 128 (D): HA 4.411 4.411 4.298 0.113 RESID 128 (D): CA 56.574 56.574 57.480 -0.905 RESID 128 (D): CB 40.106 40.106 40.616 -0.510 RESID 128 (D): H 6.782 6.782 8.175 -1.393 RESID 129 (A): N 125.068 125.068 122.249 2.819 RESID 129 (A): HA 4.227 4.227 4.011 0.216 RESID 129 (A): CA 55.412 55.412 55.323 0.089 RESID 129 (A): CB 18.312 18.312 18.429 -0.117 RESID 129 (A): H 8.365 8.365 8.385 -0.020 RESID 130 (I): N 115.533 115.533 119.232 -3.699 RESID 130 (I): HA 3.491 3.491 3.603 -0.112 RESID 130 (I): CA 64.116 64.116 62.669 1.447 RESID 130 (I): CB 36.786 36.786 36.402 0.384 RESID 130 (I): H 8.044 8.044 8.329 -0.285 RESID 131 (Q): N 118.503 118.503 118.278 0.225 RESID 131 (Q): HA 4.016 4.016 3.952 0.064 RESID 131 (Q): CA 58.791 58.791 59.106 -0.315 RESID 131 (Q): CB 28.439 28.439 28.445 -0.006 RESID 131 (Q): H 7.426 7.426 7.919 -0.493 RESID 132 (F): N 120.679 120.679 121.342 -0.663 RESID 132 (F): HA 4.323 4.323 4.312 0.011 RESID 132 (F): CA 60.175 60.175 59.860 0.315 RESID 132 (F): CB 39.850 39.850 39.330 0.520 RESID 132 (F): H 8.416 8.416 7.786 0.630 RESID 133 (I): N 116.466 116.466 115.820 0.646 RESID 133 (I): HA 3.489 3.489 3.597 -0.108 RESID 133 (I): CA 63.997 63.997 64.104 -0.107 RESID 133 (I): CB 37.561 37.561 37.593 -0.032 RESID 133 (I): H 7.964 7.964 8.179 -0.215 RESID 134 (R): N 119.204 119.204 119.704 -0.500 RESID 134 (R): HA 4.322 4.322 4.050 0.272 RESID 134 (R): CA 59.160 59.160 58.464 0.696 RESID 134 (R): CB 30.212 30.212 31.008 -0.796 RESID 134 (R): H 8.449 8.449 8.277 0.172 RESID 135 (Q): N 117.511 117.511 118.510 -0.999 RESID 135 (Q): HA 4.037 4.037 4.142 -0.105 RESID 135 (Q): CA 58.337 58.337 58.176 0.161 RESID 135 (Q): CB 28.439 28.439 28.515 -0.076 RESID 135 (Q): H 7.829 7.829 8.021 -0.192 RESID 136 (K): N 116.364 116.364 117.181 -0.817 RESID 136 (K): HA 4.294 4.294 3.962 0.332 RESID 136 (K): CA 56.209 56.209 58.045 -1.836 RESID 136 (K): CB 32.979 32.979 32.409 0.570 RESID 136 (K): H 7.280 7.280 7.858 -0.578 RESID 139 (G): CA 44.845 44.845 45.695 -0.850 RESID 140 (A): N 121.841 121.841 122.351 -0.510 RESID 140 (A): HA 4.356 4.356 4.210 0.146 RESID 140 (A): CA 53.327 53.327 53.460 -0.133 RESID 140 (A): CB 19.574 19.574 19.510 0.064 RESID 140 (A): H 7.553 7.553 8.094 -0.541 RESID 141 (I): N 113.228 113.228 116.243 -3.015 RESID 141 (I): HA 3.338 3.338 4.204 -0.866 RESID 141 (I): CA 65.889 65.889 59.206 6.683 RESID 141 (I): CB 34.188 34.188 38.536 -4.348 RESID 141 (I): H 8.744 8.744 8.095 0.649 RESID 142 (N): N 126.808 126.808 117.915 8.893 RESID 142 (N): HA 4.723 4.723 4.546 0.177 RESID 142 (N): CA 52.083 52.083 55.764 -3.682 RESID 142 (N): CB 37.930 37.930 38.904 -0.974 RESID 142 (N): H 8.538 8.538 8.116 0.422 RESID 144 (K): HA 4.167 4.167 3.987 0.180 RESID 145 (Q): N 120.931 120.931 118.617 2.314 RESID 145 (Q): HA 3.735 3.735 3.993 -0.258 RESID 145 (Q): CA 58.835 58.835 58.367 0.468 RESID 145 (Q): CB 27.803 27.803 27.596 0.207 RESID 145 (Q): H 8.737 8.737 8.331 0.406 RESID 146 (L): N 122.433 122.433 120.548 1.885 RESID 146 (L): HA 3.975 3.975 4.230 -0.255 RESID 146 (L): CA 59.013 59.013 58.583 0.430 RESID 146 (L): CB 41.796 41.796 41.891 -0.095 RESID 146 (L): H 8.917 8.917 8.266 0.651 RESID 147 (T): N 115.378 115.378 113.670 1.708 RESID 147 (T): HA 3.936 3.936 3.885 0.051 RESID 147 (T): CA 66.512 66.512 66.058 0.454 RESID 147 (T): CB 68.865 68.865 68.421 0.444 RESID 147 (T): H 7.948 7.948 7.888 0.060 RESID 148 (Y): N 120.402 120.402 124.161 -3.759 RESID 148 (Y): HA 4.082 4.082 4.147 -0.065 RESID 148 (Y): CA 61.195 61.195 61.735 -0.540 RESID 148 (Y): CB 37.977 37.977 38.158 -0.181 RESID 148 (Y): H 7.366 7.366 8.423 -1.057 RESID 149 (L): N 119.957 119.957 118.819 1.138 RESID 149 (L): HA 3.728 3.728 3.621 0.107 RESID 149 (L): CA 57.541 57.541 56.337 1.204 RESID 149 (L): CB 42.563 42.563 40.663 1.900 RESID 149 (L): H 7.968 7.968 7.522 0.446 RESID 150 (E): N 120.132 120.132 117.872 2.260 RESID 150 (E): HA 2.383 2.383 3.576 -1.193 RESID 150 (E): CA 58.462 58.462 58.382 0.081 RESID 150 (E): CB 29.581 29.581 29.523 0.058 RESID 150 (E): H 8.305 8.305 7.446 0.859 RESID 151 (K): N 114.600 114.600 116.037 -1.437 RESID 151 (K): HA 4.071 4.071 4.140 -0.069 RESID 151 (K): CA 55.632 55.632 57.057 -1.425 RESID 151 (K): CB 32.947 32.947 33.328 -0.381 RESID 151 (K): H 7.106 7.106 7.482 -0.376 RESID 152 (Y): N 123.664 123.664 122.167 1.497 RESID 152 (Y): HA 3.775 3.775 4.150 -0.375 RESID 152 (Y): CA 59.659 59.659 57.989 1.670 RESID 152 (Y): CB 38.245 38.245 38.993 -0.748 RESID 152 (Y): H 7.187 7.187 7.514 -0.327 RESID 153 (R): N 130.321 130.321 124.740 5.581 RESID 153 (R): HA 4.765 4.765 4.317 0.448 RESID 153 (R): CA 51.513 51.513 51.718 -0.204 RESID 153 (R): CB 30.180 30.180 30.772 -0.592 RESID 153 (R): H 7.760 7.760 7.799 -0.039 RESID 154 (P): HA 4.640 4.640 4.468 0.172 RESID 154 (P): CA 62.055 62.055 62.280 -0.225 RESID 154 (P): CB 33.603 33.603 32.520 1.083 RESID 155 (K): N 122.066 122.066 121.633 0.433 RESID 155 (K): HA 4.438 4.438 4.081 0.357 RESID 155 (K): CA 55.923 55.923 56.212 -0.289 RESID 155 (K): CB 33.443 33.443 32.117 1.326 RESID 155 (K): H 9.586 9.586 8.269 1.317 RESID 156 (Q): N 117.702 117.702 116.124 1.578 RESID 156 (Q): HA 4.366 4.366 4.059 0.307 RESID 156 (Q): CA 56.549 56.549 56.604 -0.055 RESID 156 (Q): CB 26.728 26.728 26.175 0.553 RESID 156 (Q): H 8.334 8.334 8.096 0.238 RESID 157 (R): N 117.466 117.466 119.628 -2.162 RESID 157 (R): HA 4.155 4.155 4.246 -0.091 RESID 157 (R): CA 58.022 58.022 57.438 0.584 RESID 157 (R): CB 30.769 30.769 30.879 -0.110 RESID 157 (R): H 8.983 8.983 8.598 0.385 RESID 158 (L): N 117.973 117.973 117.880 0.093 RESID 158 (L): HA 4.629 4.629 4.329 0.300 RESID 158 (L): CA 53.469 53.469 56.637 -3.168 RESID 158 (L): CB 41.505 41.505 42.590 -1.085 RESID 158 (L): H 8.123 8.123 7.943 0.180 RESID 161 (K): HA 4.113 4.113 4.302 -0.189 RESID 161 (K): CA 56.487 56.487 55.033 1.454 RESID 161 (K): CB 33.174 33.174 34.426 -1.252 RESID 161 (K): H 7.856 7.856 8.010 -0.154 N HA C CA CB H RESID 8 (A): 0.469 -0.273 ----- 1.562 -1.234 0.184 RESID 9 (P): ----- 0.339 ----- 0.535 0.071 ----- RESID 10 (V): -0.868 -0.099 ----- -0.271 0.091 0.041 RESID 11 (E): 0.547 -0.006 ----- -0.353 0.568 -0.083 RESID 12 (V): -0.994 -0.187 ----- 1.380 -0.301 0.382 RESID 13 (S): -1.885 0.555 ----- -2.111 1.709 0.360 RESID 14 (Y): -2.954 0.095 ----- -0.675 1.474 -0.236 RESID 15 (K): 6.242 -0.642 ----- -0.351 -2.567 0.060 RESID 16 (H): 6.068 -0.165 ----- 1.411 -0.369 0.559 RESID 17 (M): 5.064 -2.512 ----- 0.809 -0.590 0.608 RESID 18 (R): 1.753 -0.310 ----- 0.350 -0.095 -2.627 RESID 19 (F): -0.158 0.794 ----- -0.431 -0.458 -0.168 RESID 20 (L): 1.432 -0.140 ----- -1.517 1.867 -0.635 RESID 21 (I): 4.100 -0.098 ----- 1.959 0.402 0.132 RESID 25 (P): ----- -0.163 ----- -1.276 -0.062 ----- RESID 26 (T): 22.155 ----- ----- ----- ----- -1.657 RESID 28 (A): ----- 0.092 ----- 0.213 -0.101 ----- RESID 29 (T): -7.180 0.503 ----- -1.124 -0.601 -0.129 RESID 30 (L): 3.313 -0.008 ----- 0.543 1.633 -0.788 RESID 31 (S): -2.799 ----- ----- ----- ----- -1.529 RESID 32 (T): 0.699 -0.035 ----- -0.963 -0.227 -0.376 RESID 33 (F): 1.439 -0.090 ----- 0.981 1.234 -0.335 RESID 34 (I): 0.215 0.339 ----- 1.603 -5.710 -0.166 RESID 35 (E): -0.346 -0.056 ----- 0.064 0.336 -0.005 RESID 36 (D): 0.690 0.072 ----- 0.787 -0.241 -0.335 RESID 37 (L): 2.348 -0.471 ----- 0.703 -1.068 0.422 RESID 38 (K): -2.147 0.038 ----- -0.137 -0.428 0.497 RESID 39 (K): 4.392 0.069 ----- 0.575 0.346 -0.043 RESID 40 (Y): -5.001 0.090 ----- -0.121 1.174 -0.301 RESID 41 (G): 5.585 ----- ----- 1.881 ----- 0.563 RESID 42 (A): 0.641 0.160 ----- 0.345 -0.598 0.214 RESID 43 (T): -4.724 0.031 ----- -0.220 1.006 -0.455 RESID 44 (T): 1.706 0.184 ----- 1.118 0.704 -0.005 RESID 45 (V): 3.169 0.236 ----- 0.255 2.287 0.378 RESID 46 (V): 6.980 0.094 ----- -0.695 2.769 0.386 RESID 47 (R): 11.932 0.176 ----- -0.217 0.962 1.127 RESID 49 (C): ----- -0.831 ----- -1.430 11.849 ----- RESID 50 (E): -6.337 -0.315 ----- 0.045 1.852 0.235 RESID 51 (V): 5.139 -0.748 ----- 0.910 -0.508 0.483 RESID 52 (T): 3.067 0.125 ----- -0.369 0.347 0.617 RESID 53 (Y): -5.105 0.032 ----- -2.047 -0.273 -0.730 RESID 54 (D): -2.198 0.247 ----- -0.619 -0.304 1.101 RESID 55 (K): 2.739 0.262 ----- 1.446 1.993 0.404 RESID 56 (T): 3.752 -0.534 ----- 4.976 -2.412 0.706 RESID 57 (P): ----- -0.132 ----- 0.147 -0.003 ----- RESID 58 (L): -0.587 0.036 ----- 1.453 0.460 -1.373 RESID 59 (E): 0.983 0.299 ----- 0.418 0.184 -0.665 RESID 60 (K): 0.593 -0.099 ----- 1.007 0.082 0.465 RESID 61 (D): 1.956 0.276 ----- -0.403 1.173 -0.403 RESID 62 (G): -1.892 ----- ----- 0.155 ----- 0.195 RESID 63 (I): 3.100 0.189 ----- -0.712 -0.792 0.176 RESID 64 (T): 0.612 -0.002 ----- 0.722 0.906 -0.506 RESID 65 (V): 1.138 0.947 ----- -1.041 0.956 0.232 RESID 66 (V): 0.147 -0.194 ----- -0.367 1.862 1.165 RESID 67 (D): 2.202 0.345 ----- 1.558 1.226 0.173 RESID 68 (W): 2.288 0.656 ----- -1.848 -0.066 0.157 RESID 69 (P): ----- -0.449 ----- -0.253 -0.159 ----- RESID 70 (F): -3.149 0.485 ----- -2.915 0.522 -0.379 RESID 71 (D): 0.501 -0.246 ----- 0.929 1.183 0.820 RESID 73 (G): ----- ----- ----- ----- ----- 0.738 RESID 74 (A): 1.671 0.784 ----- -1.782 2.178 -0.301 RESID 75 (P): ----- ----- ----- ----- 0.061 ----- RESID 79 (K): -1.260 -0.381 ----- 1.196 -0.496 0.947 RESID 80 (V): -3.358 -0.160 ----- -0.763 0.409 -1.852 RESID 81 (V): 2.972 -0.412 ----- 2.621 0.483 -0.430 RESID 82 (E): -3.030 -0.025 ----- -0.572 0.295 -0.265 RESID 83 (D): 1.127 -0.293 ----- -0.263 -2.519 0.290 RESID 84 (W): 2.425 0.481 ----- -0.904 -0.009 1.113 RESID 85 (L): 0.507 -0.364 ----- 0.721 0.762 0.438 RESID 86 (S): -0.509 -0.075 ----- 0.426 -0.125 -0.093 RESID 87 (L): 2.682 0.078 ----- 0.660 0.917 0.256 RESID 88 (V): 0.695 -0.669 ----- -0.323 -0.368 0.532 RESID 89 (K): -0.834 -0.302 ----- 0.870 0.535 -0.659 RESID 90 (A): -2.620 -0.165 ----- 1.277 -1.239 -0.434 RESID 91 (K): -2.460 -0.200 ----- -1.125 -1.699 0.044 RESID 92 (F): -5.666 0.084 ----- -0.263 -1.925 -0.577 RESID 93 (C): -0.885 0.771 ----- 2.246 0.172 -0.051 RESID 94 (E): -0.800 -0.195 ----- 1.533 -0.136 -0.154 RESID 95 (A): -2.187 0.108 ----- 0.286 -1.590 0.444 RESID 96 (P): ----- 0.433 ----- 0.560 1.145 ----- RESID 97 (G): -0.043 ----- ----- -0.189 ----- 0.916 RESID 98 (S): 1.244 0.299 ----- -0.996 0.135 0.044 RESID 99 (C): -0.646 0.434 ----- -1.201 -1.660 -0.669 RESID 100 (V): 11.037 0.077 ----- 1.639 2.111 0.354 RESID 101 (A): 0.400 0.796 ----- -0.843 1.767 0.696 RESID 102 (V): 3.399 1.059 ----- -1.176 -0.614 0.517 RESID 103 (H): -2.849 0.143 ----- -1.727 2.177 0.238 RESID 104 (C): -7.882 -0.021 ----- -1.229 2.796 0.272 RESID 105 (V): 1.409 0.343 ----- 1.613 0.443 0.109 RESID 106 (A): 3.220 0.167 ----- 0.420 0.642 1.939 RESID 107 (G): 2.209 ----- ----- 1.483 ----- 0.213 RESID 108 (L): -6.201 0.752 ----- -1.552 4.770 -0.772 RESID 109 (G): 7.512 ----- ----- 1.290 ----- 2.495 RESID 110 (R): 5.437 -0.307 ----- 1.530 2.858 1.577 RESID 112 (P): ----- -0.379 ----- 1.051 -0.587 ----- RESID 113 (V): -2.863 -0.092 ----- -0.068 -0.686 -0.135 RESID 114 (L): 0.282 -0.338 ----- -0.102 -2.809 -1.313 RESID 115 (V): 4.020 -0.835 ----- 1.620 -0.374 -0.721 RESID 116 (A): -1.273 -0.352 ----- 0.617 -0.249 0.458 RESID 117 (L): -4.512 -0.159 ----- 0.477 2.274 0.643 RESID 118 (A): -0.405 0.498 ----- 0.989 1.292 0.857 RESID 119 (L): -2.744 -0.208 ----- 0.736 -2.071 0.196 RESID 120 (I): 3.548 0.759 ----- 0.239 1.608 0.453 RESID 121 (E): 2.249 0.540 ----- -0.006 0.375 0.836 RESID 122 (S): 2.098 0.531 ----- -1.912 0.788 -0.199 RESID 123 (G): -0.975 ----- ----- 0.493 ----- 0.001 RESID 124 (M): 3.465 -0.402 ----- 3.106 -1.361 0.531 RESID 125 (K): 1.910 -0.111 ----- 0.619 0.611 0.476 RESID 126 (Y): -3.174 0.083 ----- -1.476 -0.190 0.210 RESID 127 (E): 1.143 0.291 ----- 0.931 0.495 0.813 RESID 128 (D): -0.576 0.113 ----- -0.905 -0.510 -1.393 RESID 129 (A): 2.819 0.216 ----- 0.089 -0.117 -0.020 RESID 130 (I): -3.699 -0.112 ----- 1.447 0.384 -0.285 RESID 131 (Q): 0.225 0.064 ----- -0.315 -0.006 -0.493 RESID 132 (F): -0.663 0.011 ----- 0.315 0.520 0.630 RESID 133 (I): 0.646 -0.108 ----- -0.107 -0.032 -0.215 RESID 134 (R): -0.500 0.272 ----- 0.696 -0.796 0.172 RESID 135 (Q): -0.999 -0.105 ----- 0.161 -0.076 -0.192 RESID 136 (K): -0.817 0.332 ----- -1.836 0.570 -0.578 RESID 139 (G): ----- ----- ----- -0.850 ----- ----- RESID 140 (A): -0.510 0.146 ----- -0.133 0.064 -0.541 RESID 141 (I): -3.015 -0.866 ----- 6.683 -4.348 0.649 RESID 142 (N): 8.893 0.177 ----- -3.682 -0.974 0.422 RESID 144 (K): ----- 0.180 ----- ----- ----- ----- RESID 145 (Q): 2.314 -0.258 ----- 0.468 0.207 0.406 RESID 146 (L): 1.885 -0.255 ----- 0.430 -0.095 0.651 RESID 147 (T): 1.708 0.051 ----- 0.454 0.444 0.060 RESID 148 (Y): -3.759 -0.065 ----- -0.540 -0.181 -1.057 RESID 149 (L): 1.138 0.107 ----- 1.204 1.900 0.446 RESID 150 (E): 2.260 -1.193 ----- 0.081 0.058 0.859 RESID 151 (K): -1.437 -0.069 ----- -1.425 -0.381 -0.376 RESID 152 (Y): 1.497 -0.375 ----- 1.670 -0.748 -0.327 RESID 153 (R): 5.581 0.448 ----- -0.204 -0.592 -0.039 RESID 154 (P): ----- 0.172 ----- -0.225 1.083 ----- RESID 155 (K): 0.433 0.357 ----- -0.289 1.326 1.317 RESID 156 (Q): 1.578 0.307 ----- -0.055 0.553 0.238 RESID 157 (R): -2.162 -0.091 ----- 0.584 -0.110 0.385 RESID 158 (L): 0.093 0.300 ----- -3.168 -1.085 0.180 RESID 161 (K): ----- -0.189 ----- 1.454 -1.252 -0.154 DATA CS_STAT_INFO N RMS: 3.924 ppm Count: 125 Average Difference: -0.746 +/- 3.868 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 145 Average Difference: -0.057 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 135 Average Difference: -0.170 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 129 Average Difference: -0.238 +/- 1.702 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 127 Average Difference: -0.084 +/- 0.707 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.425 -0.078 RESID 7 (P): CA 62.538 62.538 62.653 -0.115 RESID 7 (P): CB 31.792 31.792 32.578 -0.786 RESID 8 (A): N 126.708 126.708 127.838 -1.130 RESID 8 (A): HA 4.611 4.611 4.832 -0.221 RESID 8 (A): CA 50.308 50.308 49.501 0.807 RESID 8 (A): CB 18.205 18.205 18.900 -0.695 RESID 8 (A): H 8.399 8.399 8.321 0.078 RESID 9 (P): HA 4.651 4.651 4.072 0.579 RESID 9 (P): CA 62.583 62.583 62.121 0.462 RESID 9 (P): CB 32.511 32.511 32.569 -0.058 RESID 10 (V): N 118.581 118.581 119.501 -0.920 RESID 10 (V): HA 4.301 4.301 4.350 -0.049 RESID 10 (V): CA 60.833 60.833 61.433 -0.600 RESID 10 (V): CB 34.677 34.677 34.623 0.054 RESID 10 (V): H 8.025 8.025 7.913 0.112 RESID 11 (E): N 129.673 129.673 128.905 0.768 RESID 11 (E): HA 5.085 5.085 5.017 0.068 RESID 11 (E): CA 54.747 54.747 55.360 -0.613 RESID 11 (E): CB 32.129 32.129 31.503 0.626 RESID 11 (E): H 8.723 8.723 8.814 -0.091 RESID 12 (V): N 127.093 127.093 128.902 -1.809 RESID 12 (V): HA 4.283 4.283 4.489 -0.206 RESID 12 (V): CA 61.596 61.596 59.757 1.839 RESID 12 (V): CB 34.546 34.546 33.458 1.088 RESID 12 (V): H 9.247 9.247 8.798 0.449 RESID 13 (S): N 123.385 123.385 125.340 -1.955 RESID 13 (S): HA 5.302 5.302 4.804 0.498 RESID 13 (S): CA 56.409 56.409 58.077 -1.668 RESID 13 (S): CB 64.981 64.981 63.188 1.794 RESID 13 (S): H 9.001 9.001 8.665 0.336 RESID 14 (Y): N 124.413 124.413 128.058 -3.645 RESID 14 (Y): HA 4.537 4.537 4.528 0.009 RESID 14 (Y): CA 58.233 58.233 57.721 0.512 RESID 14 (Y): CB 41.579 41.579 39.777 1.802 RESID 14 (Y): H 8.347 8.347 8.865 -0.518 RESID 15 (K): N 125.130 125.130 119.235 5.895 RESID 15 (K): HA 3.399 3.399 3.997 -0.598 RESID 15 (K): CA 58.374 58.374 58.516 -0.142 RESID 15 (K): CB 29.894 29.894 32.292 -2.398 RESID 15 (K): H 8.820 8.820 8.100 0.720 RESID 16 (H): N 121.278 121.278 117.933 3.345 RESID 16 (H): HA 4.450 4.450 4.714 -0.264 RESID 16 (H): CA 56.738 56.738 55.258 1.480 RESID 16 (H): CB 30.229 30.229 29.861 0.368 RESID 16 (H): H 8.784 8.784 8.155 0.629 RESID 17 (M): N 120.113 120.113 114.561 5.552 RESID 17 (M): HA 2.326 2.326 4.806 -2.480 RESID 17 (M): CA 54.714 54.714 55.128 -0.414 RESID 17 (M): CB 34.848 34.848 35.653 -0.805 RESID 17 (M): H 8.106 8.106 7.364 0.742 RESID 18 (R): N 121.252 121.252 121.748 -0.496 RESID 18 (R): HA 4.839 4.839 5.274 -0.435 RESID 18 (R): CA 56.794 56.794 56.103 0.691 RESID 18 (R): CB 33.816 33.816 33.241 0.575 RESID 18 (R): H 5.904 5.904 8.419 -2.515 RESID 19 (F): N 121.195 121.195 122.884 -1.689 RESID 19 (F): HA 6.000 6.000 5.413 0.587 RESID 19 (F): CA 55.618 55.618 55.183 0.435 RESID 19 (F): CB 43.616 43.616 43.073 0.543 RESID 19 (F): H 9.178 9.178 9.330 -0.152 RESID 20 (L): N 123.804 123.804 121.597 2.207 RESID 20 (L): HA 5.110 5.110 5.142 -0.032 RESID 20 (L): CA 52.568 52.568 54.094 -1.526 RESID 20 (L): CB 46.883 46.883 44.805 2.078 RESID 20 (L): H 8.601 8.601 9.333 -0.732 RESID 21 (I): N 126.661 126.661 122.991 3.670 RESID 21 (I): HA 5.131 5.131 5.286 -0.155 RESID 21 (I): CA 60.828 60.828 58.965 1.863 RESID 21 (I): CB 38.209 38.209 37.214 0.995 RESID 21 (I): H 9.323 9.323 9.183 0.140 RESID 25 (P): HA 4.329 4.329 4.448 -0.119 RESID 25 (P): CA 61.818 61.818 64.220 -2.402 RESID 25 (P): CB 32.524 32.524 31.906 0.618 RESID 26 (T): N 131.812 131.812 112.771 19.041 RESID 26 (T): H 6.781 6.781 7.555 -0.774 RESID 28 (A): HA 4.344 4.344 4.082 0.262 RESID 28 (A): CA 54.021 54.021 53.714 0.307 RESID 28 (A): CB 19.183 19.183 19.263 -0.080 RESID 29 (T): N 104.375 104.375 110.719 -6.344 RESID 29 (T): HA 4.847 4.847 4.388 0.459 RESID 29 (T): CA 60.370 60.370 62.556 -2.186 RESID 29 (T): CB 69.135 69.135 69.218 -0.082 RESID 29 (T): H 7.642 7.642 7.717 -0.075 RESID 30 (L): N 124.383 124.383 119.896 4.487 RESID 30 (L): HA 4.013 4.013 4.065 -0.052 RESID 30 (L): CA 57.711 57.711 57.732 -0.021 RESID 30 (L): CB 42.354 42.354 40.250 2.104 RESID 30 (L): H 7.356 7.356 8.209 -0.853 RESID 31 (S): N 111.792 111.792 115.164 -3.372 RESID 31 (S): H 6.915 6.915 8.386 -1.471 RESID 32 (T): N 116.374 116.374 116.580 -0.206 RESID 32 (T): HA 4.109 4.109 4.006 0.103 RESID 32 (T): CA 65.142 65.142 66.607 -1.465 RESID 32 (T): CB 68.628 68.628 68.740 -0.112 RESID 32 (T): H 7.589 7.589 8.279 -0.690 RESID 33 (F): N 124.790 124.790 122.961 1.829 RESID 33 (F): HA 4.475 4.475 4.210 0.265 RESID 33 (F): CA 61.050 61.050 60.256 0.794 RESID 33 (F): CB 39.839 39.839 38.543 1.296 RESID 33 (F): H 7.644 7.644 7.774 -0.130 RESID 34 (I): N 117.776 117.776 118.874 -1.098 RESID 34 (I): HA 3.347 3.347 2.922 0.425 RESID 34 (I): CA 67.022 67.022 65.264 1.758 RESID 34 (I): CB 31.646 31.646 37.414 -5.768 RESID 34 (I): H 8.535 8.535 8.720 -0.185 RESID 35 (E): N 119.202 119.202 119.037 0.165 RESID 35 (E): HA 3.927 3.927 3.893 0.034 RESID 35 (E): CA 59.746 59.746 59.647 0.099 RESID 35 (E): CB 29.375 29.375 29.006 0.369 RESID 35 (E): H 7.512 7.512 7.516 -0.004 RESID 36 (D): N 121.117 121.117 120.455 0.662 RESID 36 (D): HA 4.554 4.554 4.481 0.073 RESID 36 (D): CA 57.938 57.938 57.281 0.657 RESID 36 (D): CB 40.119 40.119 40.773 -0.654 RESID 36 (D): H 8.049 8.049 7.936 0.113 RESID 37 (L): N 119.257 119.257 116.319 2.938 RESID 37 (L): HA 3.753 3.753 4.232 -0.479 RESID 37 (L): CA 58.503 58.503 57.691 0.812 RESID 37 (L): CB 39.960 39.960 41.142 -1.182 RESID 37 (L): H 8.016 8.016 7.485 0.531 RESID 38 (K): N 117.743 117.743 119.849 -2.106 RESID 38 (K): HA 4.098 4.098 4.104 -0.006 RESID 38 (K): CA 59.304 59.304 59.332 -0.028 RESID 38 (K): CB 32.268 32.268 32.745 -0.477 RESID 38 (K): H 8.336 8.336 7.905 0.431 RESID 39 (K): N 122.164 122.164 117.903 4.261 RESID 39 (K): HA 4.156 4.156 4.099 0.057 RESID 39 (K): CA 59.433 59.433 58.781 0.652 RESID 39 (K): CB 32.411 32.411 32.103 0.308 RESID 39 (K): H 8.113 8.113 8.189 -0.076 RESID 40 (Y): N 114.347 114.347 118.357 -4.010 RESID 40 (Y): HA 4.395 4.395 4.339 0.056 RESID 40 (Y): CA 59.650 59.650 59.035 0.615 RESID 40 (Y): CB 39.696 39.696 38.261 1.435 RESID 40 (Y): H 7.626 7.626 7.929 -0.303 RESID 41 (G): N 109.921 109.921 106.228 3.693 RESID 41 (G): CA 46.766 46.766 45.137 1.629 RESID 41 (G): H 7.878 7.878 7.326 0.552 RESID 42 (A): N 123.757 123.757 122.789 0.968 RESID 42 (A): HA 5.158 5.158 5.029 0.129 RESID 42 (A): CA 51.138 51.138 50.772 0.366 RESID 42 (A): CB 19.909 19.909 21.193 -1.284 RESID 42 (A): H 8.544 8.544 8.301 0.243 RESID 43 (T): N 109.574 109.574 114.935 -5.361 RESID 43 (T): HA 4.479 4.479 4.409 0.070 RESID 43 (T): CA 61.144 61.144 61.380 -0.236 RESID 43 (T): CB 69.180 69.180 68.230 0.950 RESID 43 (T): H 7.969 7.969 8.314 -0.345 RESID 44 (T): N 118.101 118.101 117.000 1.101 RESID 44 (T): HA 5.226 5.226 4.996 0.230 RESID 44 (T): CA 62.061 62.061 61.664 0.397 RESID 44 (T): CB 72.595 72.595 72.528 0.067 RESID 44 (T): H 7.458 7.458 7.475 -0.017 RESID 45 (V): N 127.571 127.571 124.613 2.958 RESID 45 (V): HA 4.702 4.702 4.443 0.259 RESID 45 (V): CA 60.504 60.504 61.056 -0.551 RESID 45 (V): CB 35.182 35.182 33.114 2.068 RESID 45 (V): H 9.398 9.398 8.999 0.399 RESID 46 (V): N 129.011 129.011 122.202 6.809 RESID 46 (V): HA 4.330 4.330 4.164 0.166 RESID 46 (V): CA 61.517 61.517 61.693 -0.176 RESID 46 (V): CB 32.232 32.232 29.835 2.397 RESID 46 (V): H 9.342 9.342 9.077 0.265 RESID 47 (R): N 129.852 129.852 118.445 11.407 RESID 47 (R): HA 4.295 4.295 4.051 0.244 RESID 47 (R): CA 56.019 56.019 56.953 -0.934 RESID 47 (R): CB 30.817 30.817 30.115 0.702 RESID 47 (R): H 9.037 9.037 7.788 1.249 RESID 49 (C): HA 3.934 3.934 4.747 -0.813 RESID 49 (C): CA 55.688 55.688 57.638 -1.950 RESID 49 (C): CB 41.121 41.121 28.791 12.329 RESID 50 (E): N 114.931 114.931 121.646 -6.715 RESID 50 (E): HA 4.086 4.086 4.330 -0.244 RESID 50 (E): CA 56.300 56.300 56.023 0.277 RESID 50 (E): CB 29.445 29.445 27.948 1.497 RESID 50 (E): H 8.669 8.669 8.542 0.127 RESID 51 (V): N 122.453 122.453 117.687 4.766 RESID 51 (V): HA 3.421 3.421 4.097 -0.676 RESID 51 (V): CA 64.120 64.120 62.981 1.139 RESID 51 (V): CB 32.030 32.030 32.073 -0.043 RESID 51 (V): H 8.356 8.356 7.807 0.549 RESID 52 (T): N 118.382 118.382 114.450 3.932 RESID 52 (T): HA 4.525 4.525 4.463 0.062 RESID 52 (T): CA 61.197 61.197 61.228 -0.031 RESID 52 (T): CB 69.429 69.429 69.404 0.025 RESID 52 (T): H 8.936 8.936 8.073 0.863 RESID 53 (Y): N 116.747 116.747 117.907 -1.160 RESID 53 (Y): HA 4.762 4.762 4.813 -0.051 RESID 53 (Y): CA 55.653 55.653 56.941 -1.288 RESID 53 (Y): CB 39.833 39.833 39.643 0.190 RESID 53 (Y): H 7.040 7.040 7.413 -0.373 RESID 54 (D): N 123.720 123.720 123.592 0.128 RESID 54 (D): HA 4.508 4.508 4.589 -0.081 RESID 54 (D): CA 53.571 53.571 54.134 -0.563 RESID 54 (D): CB 41.364 41.364 42.145 -0.781 RESID 54 (D): H 9.280 9.280 8.499 0.781 RESID 55 (K): N 121.455 121.455 122.381 -0.926 RESID 55 (K): HA 4.519 4.519 4.447 0.072 RESID 55 (K): CA 56.944 56.944 57.398 -0.454 RESID 55 (K): CB 32.940 32.940 32.050 0.890 RESID 55 (K): H 8.497 8.497 8.417 0.080 RESID 56 (T): N 120.743 120.743 118.522 2.221 RESID 56 (T): HA 4.120 4.120 4.535 -0.415 RESID 56 (T): CA 68.652 68.652 62.673 5.979 RESID 56 (T): CB 66.508 66.508 68.245 -1.737 RESID 56 (T): H 8.701 8.701 8.536 0.165 RESID 57 (P): HA 4.291 4.291 4.464 -0.173 RESID 57 (P): CA 65.833 65.833 65.457 0.376 RESID 57 (P): CB 31.390 31.390 31.151 0.239 RESID 58 (L): N 116.313 116.313 117.182 -0.869 RESID 58 (L): HA 4.054 4.054 4.195 -0.141 RESID 58 (L): CA 59.142 59.142 57.397 1.745 RESID 58 (L): CB 40.354 40.354 40.208 0.146 RESID 58 (L): H 7.170 7.170 8.140 -0.970 RESID 59 (E): N 120.470 120.470 120.829 -0.359 RESID 59 (E): HA 4.391 4.391 4.090 0.301 RESID 59 (E): CA 59.104 59.104 59.035 0.069 RESID 59 (E): CB 29.326 29.326 29.293 0.033 RESID 59 (E): H 7.794 7.794 8.795 -1.001 RESID 60 (K): N 119.911 119.911 118.985 0.926 RESID 60 (K): HA 4.108 4.108 4.244 -0.136 RESID 60 (K): CA 58.555 58.555 57.426 1.129 RESID 60 (K): CB 32.063 32.063 32.057 0.006 RESID 60 (K): H 8.246 8.246 7.869 0.377 RESID 61 (D): N 119.142 119.142 117.495 1.647 RESID 61 (D): HA 4.970 4.970 4.696 0.274 RESID 61 (D): CA 53.779 53.779 54.020 -0.241 RESID 61 (D): CB 41.887 41.887 40.711 1.176 RESID 61 (D): H 7.235 7.235 7.575 -0.340 RESID 62 (G): N 105.820 105.820 107.726 -1.906 RESID 62 (G): CA 46.042 46.042 45.928 0.114 RESID 62 (G): H 7.742 7.742 7.531 0.211 RESID 63 (I): N 123.074 123.074 119.933 3.141 RESID 63 (I): HA 4.338 4.338 4.200 0.138 RESID 63 (I): CA 59.530 59.530 60.101 -0.571 RESID 63 (I): CB 38.518 38.518 39.534 -1.016 RESID 63 (I): H 7.870 7.870 7.753 0.117 RESID 64 (T): N 123.510 123.510 122.638 0.872 RESID 64 (T): HA 4.316 4.316 4.330 -0.014 RESID 64 (T): CA 63.015 63.015 62.317 0.698 RESID 64 (T): CB 70.376 70.376 69.549 0.827 RESID 64 (T): H 8.200 8.200 8.624 -0.424 RESID 65 (V): N 128.299 128.299 128.055 0.244 RESID 65 (V): HA 5.048 5.048 4.089 0.959 RESID 65 (V): CA 61.047 61.047 61.959 -0.912 RESID 65 (V): CB 33.117 33.117 32.551 0.566 RESID 65 (V): H 8.919 8.919 8.660 0.259 RESID 66 (V): N 129.962 129.962 130.166 -0.204 RESID 66 (V): HA 3.927 3.927 4.150 -0.223 RESID 66 (V): CA 60.683 60.683 60.746 -0.063 RESID 66 (V): CB 33.620 33.620 31.113 2.507 RESID 66 (V): H 9.145 9.145 8.193 0.952 RESID 67 (D): N 126.437 126.437 124.313 2.124 RESID 67 (D): HA 5.319 5.319 4.912 0.407 RESID 67 (D): CA 54.170 54.170 52.455 1.715 RESID 67 (D): CB 43.071 43.071 41.216 1.855 RESID 67 (D): H 8.099 8.099 8.015 0.084 RESID 68 (W): N 125.863 125.863 124.186 1.677 RESID 68 (W): HA 5.540 5.540 5.144 0.396 RESID 68 (W): CA 51.631 51.631 53.302 -1.671 RESID 68 (W): CB 30.303 30.303 31.528 -1.225 RESID 68 (W): H 8.305 8.305 7.947 0.358 RESID 69 (P): HA 3.985 3.985 4.479 -0.494 RESID 69 (P): CA 62.943 62.943 63.363 -0.420 RESID 69 (P): CB 31.544 31.544 31.768 -0.224 RESID 70 (F): N 113.153 113.153 119.445 -6.292 RESID 70 (F): HA 4.760 4.760 4.291 0.469 RESID 70 (F): CA 56.067 56.067 60.781 -4.713 RESID 70 (F): CB 39.334 39.334 38.910 0.424 RESID 70 (F): H 7.237 7.237 8.036 -0.799 RESID 71 (D): N 120.632 120.632 118.935 1.697 RESID 71 (D): HA 4.282 4.282 4.711 -0.429 RESID 71 (D): CA 55.907 55.907 54.784 1.123 RESID 71 (D): CB 41.099 41.099 39.198 1.901 RESID 71 (D): H 8.514 8.514 7.841 0.673 RESID 73 (G): H 8.510 8.510 7.898 0.612 RESID 74 (A): N 123.138 123.138 126.515 -3.377 RESID 74 (A): HA 4.840 4.840 4.658 0.182 RESID 74 (A): CA 50.106 50.106 49.418 0.688 RESID 74 (A): CB 20.264 20.264 19.420 0.844 RESID 74 (A): H 7.833 7.833 7.989 -0.156 RESID 75 (P): CB 31.456 31.456 31.339 0.117 RESID 79 (K): N 119.944 119.944 121.461 -1.517 RESID 79 (K): HA 3.940 3.940 4.300 -0.360 RESID 79 (K): CA 58.824 58.824 57.966 0.858 RESID 79 (K): CB 32.310 32.310 32.761 -0.451 RESID 79 (K): H 8.425 8.425 7.462 0.963 RESID 80 (V): N 116.231 116.231 118.901 -2.670 RESID 80 (V): HA 3.395 3.395 3.681 -0.286 RESID 80 (V): CA 64.913 64.913 64.682 0.231 RESID 80 (V): CB 31.293 31.293 30.628 0.665 RESID 80 (V): H 6.338 6.338 8.329 -1.991 RESID 81 (V): N 118.082 118.082 115.826 2.256 RESID 81 (V): HA 3.185 3.185 3.650 -0.465 RESID 81 (V): CA 68.624 68.624 66.138 2.486 RESID 81 (V): CB 31.645 31.645 31.040 0.605 RESID 81 (V): H 7.362 7.362 7.799 -0.437 RESID 82 (E): N 117.196 117.196 119.070 -1.874 RESID 82 (E): HA 3.936 3.936 3.998 -0.062 RESID 82 (E): CA 59.494 59.494 59.982 -0.488 RESID 82 (E): CB 29.451 29.451 28.886 0.565 RESID 82 (E): H 7.878 7.878 7.810 0.068 RESID 83 (D): N 121.828 121.828 120.313 1.515 RESID 83 (D): HA 4.239 4.239 4.553 -0.314 RESID 83 (D): CA 57.279 57.279 56.874 0.405 RESID 83 (D): CB 38.149 38.149 40.559 -2.410 RESID 83 (D): H 8.156 8.156 7.839 0.317 RESID 84 (W): N 124.374 124.374 122.494 1.880 RESID 84 (W): HA 4.924 4.924 4.427 0.497 RESID 84 (W): CA 60.022 60.022 60.862 -0.840 RESID 84 (W): CB 29.810 29.810 29.726 0.084 RESID 84 (W): H 8.939 8.939 7.901 1.038 RESID 85 (L): N 117.918 117.918 117.678 0.240 RESID 85 (L): HA 3.760 3.760 3.978 -0.218 RESID 85 (L): CA 57.998 57.998 59.099 -1.101 RESID 85 (L): CB 41.329 41.329 41.376 -0.047 RESID 85 (L): H 8.723 8.723 8.230 0.493 RESID 86 (S): N 114.182 114.182 114.863 -0.681 RESID 86 (S): HA 4.187 4.187 4.135 0.052 RESID 86 (S): CA 61.997 61.997 61.681 0.316 RESID 86 (S): CB 62.984 62.984 63.207 -0.223 RESID 86 (S): H 8.067 8.067 8.066 0.001 RESID 87 (L): N 125.441 125.441 123.058 2.383 RESID 87 (L): HA 4.210 4.210 4.078 0.132 RESID 87 (L): CA 58.937 58.937 58.093 0.844 RESID 87 (L): CB 42.579 42.579 41.557 1.022 RESID 87 (L): H 8.300 8.300 8.161 0.139 RESID 88 (V): N 116.784 116.784 119.026 -2.242 RESID 88 (V): HA 3.066 3.066 3.603 -0.537 RESID 88 (V): CA 66.385 66.385 67.052 -0.667 RESID 88 (V): CB 30.764 30.764 31.306 -0.542 RESID 88 (V): H 8.468 8.468 8.010 0.458 RESID 89 (K): N 118.569 118.569 117.725 0.844 RESID 89 (K): HA 4.025 4.025 4.323 -0.298 RESID 89 (K): CA 59.476 59.476 58.757 0.719 RESID 89 (K): CB 32.856 32.856 32.383 0.473 RESID 89 (K): H 7.652 7.652 8.496 -0.844 RESID 90 (A): N 119.043 119.043 119.679 -0.636 RESID 90 (A): HA 4.151 4.151 4.345 -0.194 RESID 90 (A): CA 55.045 55.045 53.976 1.069 RESID 90 (A): CB 18.454 18.454 19.533 -1.079 RESID 90 (A): H 7.616 7.616 7.870 -0.254 RESID 91 (K): N 117.654 117.654 120.408 -2.754 RESID 91 (K): HA 3.937 3.937 3.943 -0.006 RESID 91 (K): CA 57.754 57.754 59.027 -1.273 RESID 91 (K): CB 30.163 30.163 31.933 -1.770 RESID 91 (K): H 8.658 8.658 8.617 0.041 RESID 92 (F): N 113.471 113.471 118.182 -4.711 RESID 92 (F): HA 4.619 4.619 4.419 0.200 RESID 92 (F): CA 58.595 58.595 58.726 -0.131 RESID 92 (F): CB 37.684 37.684 39.127 -1.443 RESID 92 (F): H 7.472 7.472 8.387 -0.915 RESID 93 (C): N 117.138 117.138 118.275 -1.137 RESID 93 (C): HA 4.363 4.363 3.682 0.681 RESID 93 (C): CA 61.964 61.964 59.404 2.561 RESID 93 (C): CB 27.478 27.478 27.767 -0.289 RESID 93 (C): H 7.562 7.562 7.597 -0.035 RESID 94 (E): N 118.594 118.594 120.001 -1.407 RESID 94 (E): HA 4.127 4.127 4.270 -0.143 RESID 94 (E): CA 58.041 58.041 56.756 1.285 RESID 94 (E): CB 30.073 30.073 30.083 -0.010 RESID 94 (E): H 8.236 8.236 8.405 -0.169 RESID 95 (A): N 121.081 121.081 122.953 -1.872 RESID 95 (A): HA 4.877 4.877 4.731 0.146 RESID 95 (A): CA 49.369 49.369 49.170 0.199 RESID 95 (A): CB 18.124 18.124 19.978 -1.854 RESID 95 (A): H 7.898 7.898 7.435 0.463 RESID 96 (P): HA 4.823 4.823 4.387 0.436 RESID 96 (P): CA 63.967 63.967 63.399 0.568 RESID 96 (P): CB 31.556 31.556 30.679 0.877 RESID 97 (G): N 113.478 113.478 114.871 -1.393 RESID 97 (G): CA 45.699 45.699 45.671 0.028 RESID 97 (G): H 9.198 9.198 8.319 0.879 RESID 98 (S): N 115.643 115.643 116.096 -0.453 RESID 98 (S): HA 4.560 4.560 4.254 0.306 RESID 98 (S): CA 58.923 58.923 59.519 -0.596 RESID 98 (S): CB 64.427 64.427 64.746 -0.319 RESID 98 (S): H 8.066 8.066 7.541 0.525 RESID 99 (C): N 115.484 115.484 116.645 -1.161 RESID 99 (C): HA 5.397 5.397 5.303 0.094 RESID 99 (C): CA 55.787 55.787 57.237 -1.450 RESID 99 (C): CB 29.985 29.985 32.422 -2.437 RESID 99 (C): H 7.532 7.532 8.154 -0.622 RESID 100 (V): N 128.065 128.065 119.014 9.051 RESID 100 (V): HA 4.308 4.308 4.348 -0.040 RESID 100 (V): CA 61.631 61.631 59.130 2.501 RESID 100 (V): CB 34.384 34.384 34.245 0.140 RESID 100 (V): H 8.392 8.392 8.512 -0.120 RESID 101 (A): N 130.346 130.346 130.332 0.014 RESID 101 (A): HA 5.760 5.760 4.645 1.115 RESID 101 (A): CA 50.101 50.101 50.565 -0.464 RESID 101 (A): CB 21.118 21.118 19.550 1.567 RESID 101 (A): H 8.882 8.882 8.307 0.575 RESID 102 (V): N 120.866 120.866 119.272 1.594 RESID 102 (V): HA 5.623 5.623 4.497 1.126 RESID 102 (V): CA 58.795 58.795 59.962 -1.167 RESID 102 (V): CB 35.140 35.140 35.915 -0.775 RESID 102 (V): H 9.359 9.359 8.837 0.522 RESID 103 (H): N 120.019 120.019 123.978 -3.959 RESID 103 (H): HA 4.783 4.783 4.918 -0.135 RESID 103 (H): CA 55.292 55.292 56.246 -0.954 RESID 103 (H): CB 33.032 33.032 31.477 1.555 RESID 103 (H): H 8.749 8.749 8.599 0.150 RESID 104 (C): N 118.175 118.175 123.269 -5.094 RESID 104 (C): HA 4.697 4.697 4.882 -0.185 RESID 104 (C): CA 56.265 56.265 55.860 0.405 RESID 104 (C): CB 33.179 33.179 30.472 2.707 RESID 104 (C): H 8.428 8.428 7.723 0.705 RESID 105 (V): N 125.962 125.962 120.967 4.995 RESID 105 (V): HA 4.219 4.219 4.185 0.034 RESID 105 (V): CA 66.483 66.483 64.003 2.480 RESID 105 (V): CB 32.383 32.383 31.554 0.829 RESID 105 (V): H 8.422 8.422 8.110 0.312 RESID 106 (A): N 123.180 123.180 120.800 2.380 RESID 106 (A): HA 4.695 4.695 4.461 0.234 RESID 106 (A): CA 52.862 52.862 53.072 -0.210 RESID 106 (A): CB 20.123 20.123 19.533 0.590 RESID 106 (A): H 9.997 9.997 8.015 1.982 RESID 107 (G): N 109.076 109.076 106.716 2.360 RESID 107 (G): CA 46.619 46.619 44.678 1.941 RESID 107 (G): H 8.019 8.019 7.842 0.177 RESID 108 (L): N 117.413 117.413 122.890 -5.477 RESID 108 (L): HA 4.464 4.464 3.765 0.699 RESID 108 (L): CA 55.782 55.782 55.417 0.365 RESID 108 (L): CB 45.820 45.820 41.561 4.259 RESID 108 (L): H 7.598 7.598 8.396 -0.798 RESID 109 (G): N 111.143 111.143 106.638 4.505 RESID 109 (G): CA 47.641 47.641 47.658 -0.017 RESID 109 (G): H 10.576 10.576 8.760 1.816 RESID 110 (R): N 127.464 127.464 122.919 4.545 RESID 110 (R): HA 3.555 3.555 3.817 -0.262 RESID 110 (R): CA 60.426 60.426 59.303 1.123 RESID 110 (R): CB 32.183 32.183 29.769 2.414 RESID 110 (R): H 10.234 10.234 8.631 1.603 RESID 112 (P): HA 3.884 3.884 4.256 -0.372 RESID 112 (P): CA 66.532 66.532 65.525 1.007 RESID 112 (P): CB 30.909 30.909 31.561 -0.652 RESID 113 (V): N 116.720 116.720 119.740 -3.020 RESID 113 (V): HA 3.560 3.560 3.650 -0.090 RESID 113 (V): CA 66.730 66.730 66.716 0.014 RESID 113 (V): CB 30.523 30.523 31.108 -0.585 RESID 113 (V): H 8.340 8.340 8.585 -0.245 RESID 114 (L): N 119.045 119.045 119.216 -0.171 RESID 114 (L): HA 3.658 3.658 4.102 -0.444 RESID 114 (L): CA 58.030 58.030 58.145 -0.115 RESID 114 (L): CB 38.799 38.799 41.006 -2.207 RESID 114 (L): H 6.990 6.990 8.351 -1.361 RESID 115 (V): N 120.270 120.270 115.185 5.085 RESID 115 (V): HA 3.043 3.043 3.461 -0.418 RESID 115 (V): CA 67.509 67.509 66.120 1.389 RESID 115 (V): CB 30.787 30.787 31.157 -0.370 RESID 115 (V): H 7.188 7.188 7.746 -0.558 RESID 116 (A): N 121.280 121.280 123.317 -2.037 RESID 116 (A): HA 3.761 3.761 4.086 -0.325 RESID 116 (A): CA 55.857 55.857 55.059 0.798 RESID 116 (A): CB 17.868 17.868 18.471 -0.603 RESID 116 (A): H 8.649 8.649 8.213 0.436 RESID 117 (L): N 116.557 116.557 120.293 -3.736 RESID 117 (L): HA 3.768 3.768 3.954 -0.186 RESID 117 (L): CA 58.360 58.360 57.940 0.420 RESID 117 (L): CB 43.067 43.067 40.826 2.241 RESID 117 (L): H 8.048 8.048 7.791 0.257 RESID 118 (A): N 119.916 119.916 120.111 -0.195 RESID 118 (A): HA 4.069 4.069 3.642 0.427 RESID 118 (A): CA 55.364 55.364 54.410 0.954 RESID 118 (A): CB 18.627 18.627 17.542 1.085 RESID 118 (A): H 7.691 7.691 6.780 0.911 RESID 119 (L): N 116.962 116.962 119.857 -2.895 RESID 119 (L): HA 3.875 3.875 4.053 -0.178 RESID 119 (L): CA 58.425 58.425 57.627 0.798 RESID 119 (L): CB 39.785 39.785 41.820 -2.035 RESID 119 (L): H 7.988 7.988 7.607 0.381 RESID 120 (I): N 123.209 123.209 119.550 3.659 RESID 120 (I): HA 4.749 4.749 3.936 0.813 RESID 120 (I): CA 64.104 64.104 64.033 0.071 RESID 120 (I): CB 39.242 39.242 37.593 1.649 RESID 120 (I): H 8.643 8.643 8.420 0.223 RESID 121 (E): N 121.219 121.219 118.414 2.805 RESID 121 (E): HA 4.508 4.508 4.015 0.493 RESID 121 (E): CA 59.139 59.139 59.057 0.082 RESID 121 (E): CB 29.233 29.233 28.899 0.334 RESID 121 (E): H 8.680 8.680 7.868 0.812 RESID 122 (S): N 114.306 114.306 112.721 1.585 RESID 122 (S): HA 4.783 4.783 4.275 0.508 RESID 122 (S): CA 58.581 58.581 60.347 -1.766 RESID 122 (S): CB 64.656 64.656 63.649 1.007 RESID 122 (S): H 7.834 7.834 7.929 -0.095 RESID 123 (G): N 108.666 108.666 109.700 -1.034 RESID 123 (G): CA 45.080 45.080 44.563 0.517 RESID 123 (G): H 7.902 7.902 7.826 0.076 RESID 124 (M): N 123.358 123.358 119.754 3.604 RESID 124 (M): HA 4.258 4.258 4.580 -0.322 RESID 124 (M): CA 56.698 56.698 53.334 3.364 RESID 124 (M): CB 34.104 34.104 35.600 -1.496 RESID 124 (M): H 7.970 7.970 7.392 0.578 RESID 125 (K): N 125.848 125.848 123.882 1.966 RESID 125 (K): HA 4.294 4.294 4.343 -0.049 RESID 125 (K): CA 56.909 56.909 56.311 0.598 RESID 125 (K): CB 32.737 32.737 32.110 0.627 RESID 125 (K): H 8.903 8.903 8.406 0.497 RESID 126 (Y): N 124.016 124.016 128.193 -4.177 RESID 126 (Y): HA 4.060 4.060 3.950 0.110 RESID 126 (Y): CA 61.734 61.734 62.548 -0.814 RESID 126 (Y): CB 37.942 37.942 37.754 0.188 RESID 126 (Y): H 9.242 9.242 9.147 0.095 RESID 127 (E): N 119.702 119.702 117.880 1.822 RESID 127 (E): HA 3.393 3.393 3.190 0.203 RESID 127 (E): CA 60.215 60.215 59.596 0.619 RESID 127 (E): CB 28.985 28.985 28.679 0.306 RESID 127 (E): H 9.102 9.102 8.603 0.499 RESID 128 (D): N 118.661 118.661 119.288 -0.627 RESID 128 (D): HA 4.411 4.411 4.315 0.096 RESID 128 (D): CA 56.574 56.574 57.085 -0.511 RESID 128 (D): CB 40.106 40.106 40.436 -0.330 RESID 128 (D): H 6.782 6.782 8.075 -1.293 RESID 129 (A): N 125.068 125.068 122.206 2.862 RESID 129 (A): HA 4.227 4.227 4.001 0.226 RESID 129 (A): CA 55.412 55.412 55.308 0.104 RESID 129 (A): CB 18.312 18.312 18.433 -0.121 RESID 129 (A): H 8.365 8.365 8.402 -0.037 RESID 130 (I): N 115.533 115.533 119.397 -3.864 RESID 130 (I): HA 3.491 3.491 3.651 -0.160 RESID 130 (I): CA 64.116 64.116 62.882 1.234 RESID 130 (I): CB 36.786 36.786 36.326 0.460 RESID 130 (I): H 8.044 8.044 8.290 -0.246 RESID 131 (Q): N 118.503 118.503 117.818 0.685 RESID 131 (Q): HA 4.016 4.016 3.984 0.032 RESID 131 (Q): CA 58.791 58.791 58.399 0.392 RESID 131 (Q): CB 28.439 28.439 27.904 0.535 RESID 131 (Q): H 7.426 7.426 7.995 -0.569 RESID 132 (F): N 120.679 120.679 121.493 -0.814 RESID 132 (F): HA 4.323 4.323 4.253 0.070 RESID 132 (F): CA 60.175 60.175 60.544 -0.369 RESID 132 (F): CB 39.850 39.850 39.050 0.799 RESID 132 (F): H 8.416 8.416 7.839 0.577 RESID 133 (I): N 116.466 116.466 115.519 0.947 RESID 133 (I): HA 3.489 3.489 3.697 -0.208 RESID 133 (I): CA 63.997 63.997 63.885 0.112 RESID 133 (I): CB 37.561 37.561 37.670 -0.109 RESID 133 (I): H 7.964 7.964 8.118 -0.154 RESID 134 (R): N 119.204 119.204 119.425 -0.221 RESID 134 (R): HA 4.322 4.322 4.234 0.088 RESID 134 (R): CA 59.160 59.160 58.351 0.809 RESID 134 (R): CB 30.212 30.212 30.874 -0.662 RESID 134 (R): H 8.449 8.449 8.393 0.056 RESID 135 (Q): N 117.511 117.511 119.334 -1.823 RESID 135 (Q): HA 4.037 4.037 4.135 -0.098 RESID 135 (Q): CA 58.337 58.337 58.244 0.093 RESID 135 (Q): CB 28.439 28.439 28.171 0.268 RESID 135 (Q): H 7.829 7.829 8.220 -0.391 RESID 136 (K): N 116.364 116.364 116.859 -0.495 RESID 136 (K): HA 4.294 4.294 3.957 0.337 RESID 136 (K): CA 56.209 56.209 58.170 -1.961 RESID 136 (K): CB 32.979 32.979 32.394 0.585 RESID 136 (K): H 7.280 7.280 7.781 -0.501 RESID 139 (G): CA 44.845 44.845 45.901 -1.056 RESID 140 (A): N 121.841 121.841 122.239 -0.398 RESID 140 (A): HA 4.356 4.356 4.128 0.228 RESID 140 (A): CA 53.327 53.327 53.718 -0.391 RESID 140 (A): CB 19.574 19.574 19.172 0.402 RESID 140 (A): H 7.553 7.553 8.013 -0.460 RESID 141 (I): N 113.228 113.228 115.689 -2.461 RESID 141 (I): HA 3.338 3.338 4.267 -0.929 RESID 141 (I): CA 65.889 65.889 59.682 6.207 RESID 141 (I): CB 34.188 34.188 38.580 -4.392 RESID 141 (I): H 8.744 8.744 8.115 0.629 RESID 142 (N): N 126.808 126.808 118.133 8.675 RESID 142 (N): HA 4.723 4.723 4.543 0.180 RESID 142 (N): CA 52.083 52.083 55.419 -3.337 RESID 142 (N): CB 37.930 37.930 38.775 -0.845 RESID 142 (N): H 8.538 8.538 8.161 0.377 RESID 144 (K): HA 4.167 4.167 3.975 0.192 RESID 145 (Q): N 120.931 120.931 118.497 2.434 RESID 145 (Q): HA 3.735 3.735 4.030 -0.295 RESID 145 (Q): CA 58.835 58.835 58.285 0.550 RESID 145 (Q): CB 27.803 27.803 27.774 0.029 RESID 145 (Q): H 8.737 8.737 8.224 0.513 RESID 146 (L): N 122.433 122.433 120.555 1.878 RESID 146 (L): HA 3.975 3.975 4.198 -0.223 RESID 146 (L): CA 59.013 59.013 58.646 0.367 RESID 146 (L): CB 41.796 41.796 41.920 -0.124 RESID 146 (L): H 8.917 8.917 8.209 0.708 RESID 147 (T): N 115.378 115.378 113.490 1.888 RESID 147 (T): HA 3.936 3.936 3.885 0.051 RESID 147 (T): CA 66.512 66.512 66.045 0.467 RESID 147 (T): CB 68.865 68.865 68.413 0.452 RESID 147 (T): H 7.948 7.948 7.875 0.073 RESID 148 (Y): N 120.402 120.402 124.034 -3.632 RESID 148 (Y): HA 4.082 4.082 4.143 -0.061 RESID 148 (Y): CA 61.195 61.195 61.608 -0.413 RESID 148 (Y): CB 37.977 37.977 38.116 -0.139 RESID 148 (Y): H 7.366 7.366 8.337 -0.971 RESID 149 (L): N 119.957 119.957 118.921 1.036 RESID 149 (L): HA 3.728 3.728 3.576 0.152 RESID 149 (L): CA 57.541 57.541 56.580 0.961 RESID 149 (L): CB 42.563 42.563 40.630 1.933 RESID 149 (L): H 7.968 7.968 7.672 0.296 RESID 150 (E): N 120.132 120.132 117.526 2.606 RESID 150 (E): HA 2.383 2.383 3.582 -1.199 RESID 150 (E): CA 58.462 58.462 58.578 -0.116 RESID 150 (E): CB 29.581 29.581 29.685 -0.104 RESID 150 (E): H 8.305 8.305 7.469 0.836 RESID 151 (K): N 114.600 114.600 115.636 -1.036 RESID 151 (K): HA 4.071 4.071 4.203 -0.132 RESID 151 (K): CA 55.632 55.632 56.840 -1.208 RESID 151 (K): CB 32.947 32.947 33.308 -0.361 RESID 151 (K): H 7.106 7.106 7.434 -0.328 RESID 152 (Y): N 123.664 123.664 122.824 0.840 RESID 152 (Y): HA 3.775 3.775 4.143 -0.368 RESID 152 (Y): CA 59.659 59.659 58.206 1.453 RESID 152 (Y): CB 38.245 38.245 38.928 -0.683 RESID 152 (Y): H 7.187 7.187 7.608 -0.421 RESID 153 (R): N 130.321 130.321 124.640 5.681 RESID 153 (R): HA 4.765 4.765 4.349 0.416 RESID 153 (R): CA 51.513 51.513 51.753 -0.240 RESID 153 (R): CB 30.180 30.180 30.900 -0.720 RESID 153 (R): H 7.760 7.760 7.761 -0.001 RESID 154 (P): HA 4.640 4.640 4.606 0.034 RESID 154 (P): CA 62.055 62.055 62.313 -0.258 RESID 154 (P): CB 33.603 33.603 32.635 0.969 RESID 155 (K): N 122.066 122.066 122.072 -0.006 RESID 155 (K): HA 4.438 4.438 4.074 0.364 RESID 155 (K): CA 55.923 55.923 56.635 -0.711 RESID 155 (K): CB 33.443 33.443 32.242 1.201 RESID 155 (K): H 9.586 9.586 8.396 1.190 RESID 156 (Q): N 117.702 117.702 117.787 -0.085 RESID 156 (Q): HA 4.366 4.366 4.208 0.158 RESID 156 (Q): CA 56.549 56.549 57.113 -0.564 RESID 156 (Q): CB 26.728 26.728 27.188 -0.460 RESID 156 (Q): H 8.334 8.334 8.197 0.137 RESID 157 (R): N 117.466 117.466 119.796 -2.330 RESID 157 (R): HA 4.155 4.155 4.361 -0.206 RESID 157 (R): CA 58.022 58.022 57.750 0.272 RESID 157 (R): CB 30.769 30.769 30.797 -0.028 RESID 157 (R): H 8.983 8.983 8.579 0.404 RESID 158 (L): N 117.973 117.973 118.540 -0.567 RESID 158 (L): HA 4.629 4.629 4.226 0.404 RESID 158 (L): CA 53.469 53.469 56.587 -3.118 RESID 158 (L): CB 41.505 41.505 42.640 -1.135 RESID 158 (L): H 8.123 8.123 8.087 0.036 RESID 161 (K): HA 4.113 4.113 4.041 0.072 RESID 161 (K): CA 56.487 56.487 54.742 1.745 RESID 161 (K): CB 33.174 33.174 34.285 -1.111 RESID 161 (K): H 7.856 7.856 7.869 -0.013 N HA C CA CB H RESID 8 (A): -1.130 -0.221 ----- 0.807 -0.695 0.078 RESID 9 (P): ----- 0.579 ----- 0.462 -0.058 ----- RESID 10 (V): -0.920 -0.049 ----- -0.600 0.054 0.112 RESID 11 (E): 0.768 0.068 ----- -0.613 0.626 -0.091 RESID 12 (V): -1.809 -0.206 ----- 1.839 1.088 0.449 RESID 13 (S): -1.955 0.498 ----- -1.668 1.794 0.336 RESID 14 (Y): -3.645 0.009 ----- 0.512 1.802 -0.518 RESID 15 (K): 5.895 -0.598 ----- -0.142 -2.398 0.720 RESID 16 (H): 3.345 -0.264 ----- 1.480 0.368 0.629 RESID 17 (M): 5.552 -2.480 ----- -0.414 -0.805 0.742 RESID 18 (R): -0.496 -0.435 ----- 0.691 0.575 -2.515 RESID 19 (F): -1.689 0.587 ----- 0.435 0.543 -0.152 RESID 20 (L): 2.207 -0.032 ----- -1.526 2.078 -0.732 RESID 21 (I): 3.670 -0.155 ----- 1.863 0.995 0.140 RESID 25 (P): ----- -0.119 ----- -2.402 0.618 ----- RESID 26 (T): 19.041 ----- ----- ----- ----- -0.774 RESID 28 (A): ----- 0.262 ----- 0.307 -0.080 ----- RESID 29 (T): -6.344 0.459 ----- -2.186 -0.082 -0.075 RESID 30 (L): 4.487 -0.052 ----- -0.021 2.104 -0.853 RESID 31 (S): -3.372 ----- ----- ----- ----- -1.471 RESID 32 (T): -0.206 0.103 ----- -1.465 -0.112 -0.690 RESID 33 (F): 1.829 0.265 ----- 0.794 1.296 -0.130 RESID 34 (I): -1.098 0.425 ----- 1.758 -5.768 -0.185 RESID 35 (E): 0.165 0.034 ----- 0.099 0.369 -0.004 RESID 36 (D): 0.662 0.073 ----- 0.657 -0.654 0.113 RESID 37 (L): 2.938 -0.479 ----- 0.812 -1.182 0.531 RESID 38 (K): -2.106 -0.006 ----- -0.028 -0.477 0.431 RESID 39 (K): 4.261 0.057 ----- 0.652 0.308 -0.076 RESID 40 (Y): -4.010 0.056 ----- 0.615 1.435 -0.303 RESID 41 (G): 3.693 ----- ----- 1.629 ----- 0.552 RESID 42 (A): 0.968 0.129 ----- 0.366 -1.284 0.243 RESID 43 (T): -5.361 0.070 ----- -0.236 0.950 -0.345 RESID 44 (T): 1.101 0.230 ----- 0.397 0.067 -0.017 RESID 45 (V): 2.958 0.259 ----- -0.551 2.068 0.399 RESID 46 (V): 6.809 0.166 ----- -0.176 2.397 0.265 RESID 47 (R): 11.407 0.244 ----- -0.934 0.702 1.249 RESID 49 (C): ----- -0.813 ----- -1.950 12.329 ----- RESID 50 (E): -6.715 -0.244 ----- 0.277 1.497 0.127 RESID 51 (V): 4.766 -0.676 ----- 1.139 -0.043 0.549 RESID 52 (T): 3.932 0.062 ----- -0.031 0.025 0.863 RESID 53 (Y): -1.160 -0.051 ----- -1.288 0.190 -0.373 RESID 54 (D): 0.128 -0.081 ----- -0.563 -0.781 0.781 RESID 55 (K): -0.926 0.072 ----- -0.454 0.890 0.080 RESID 56 (T): 2.221 -0.415 ----- 5.979 -1.737 0.165 RESID 57 (P): ----- -0.173 ----- 0.376 0.239 ----- RESID 58 (L): -0.869 -0.141 ----- 1.745 0.146 -0.970 RESID 59 (E): -0.359 0.301 ----- 0.069 0.033 -1.001 RESID 60 (K): 0.926 -0.136 ----- 1.129 0.006 0.377 RESID 61 (D): 1.647 0.274 ----- -0.241 1.176 -0.340 RESID 62 (G): -1.906 ----- ----- 0.114 ----- 0.211 RESID 63 (I): 3.141 0.138 ----- -0.571 -1.016 0.117 RESID 64 (T): 0.872 -0.014 ----- 0.698 0.827 -0.424 RESID 65 (V): 0.244 0.959 ----- -0.912 0.566 0.259 RESID 66 (V): -0.204 -0.223 ----- -0.063 2.507 0.952 RESID 67 (D): 2.124 0.407 ----- 1.715 1.855 0.084 RESID 68 (W): 1.677 0.396 ----- -1.671 -1.225 0.358 RESID 69 (P): ----- -0.494 ----- -0.420 -0.224 ----- RESID 70 (F): -6.292 0.469 ----- -4.713 0.424 -0.799 RESID 71 (D): 1.697 -0.429 ----- 1.123 1.901 0.673 RESID 73 (G): ----- ----- ----- ----- ----- 0.612 RESID 74 (A): -3.377 0.182 ----- 0.688 0.844 -0.156 RESID 75 (P): ----- ----- ----- ----- 0.117 ----- RESID 79 (K): -1.517 -0.360 ----- 0.858 -0.451 0.963 RESID 80 (V): -2.670 -0.286 ----- 0.231 0.665 -1.991 RESID 81 (V): 2.256 -0.465 ----- 2.486 0.605 -0.437 RESID 82 (E): -1.874 -0.062 ----- -0.488 0.565 0.068 RESID 83 (D): 1.515 -0.314 ----- 0.405 -2.410 0.317 RESID 84 (W): 1.880 0.497 ----- -0.840 0.084 1.038 RESID 85 (L): 0.240 -0.218 ----- -1.101 -0.047 0.493 RESID 86 (S): -0.681 0.052 ----- 0.316 -0.223 0.001 RESID 87 (L): 2.383 0.132 ----- 0.844 1.022 0.139 RESID 88 (V): -2.242 -0.537 ----- -0.667 -0.542 0.458 RESID 89 (K): 0.844 -0.298 ----- 0.719 0.473 -0.844 RESID 90 (A): -0.636 -0.194 ----- 1.069 -1.079 -0.254 RESID 91 (K): -2.754 -0.006 ----- -1.273 -1.770 0.041 RESID 92 (F): -4.711 0.200 ----- -0.131 -1.443 -0.915 RESID 93 (C): -1.137 0.681 ----- 2.561 -0.289 -0.035 RESID 94 (E): -1.407 -0.143 ----- 1.285 -0.010 -0.169 RESID 95 (A): -1.872 0.146 ----- 0.199 -1.854 0.463 RESID 96 (P): ----- 0.436 ----- 0.568 0.877 ----- RESID 97 (G): -1.393 ----- ----- 0.028 ----- 0.879 RESID 98 (S): -0.453 0.306 ----- -0.596 -0.319 0.525 RESID 99 (C): -1.161 0.094 ----- -1.450 -2.437 -0.622 RESID 100 (V): 9.051 -0.040 ----- 2.501 0.140 -0.120 RESID 101 (A): 0.014 1.115 ----- -0.464 1.567 0.575 RESID 102 (V): 1.594 1.126 ----- -1.167 -0.775 0.522 RESID 103 (H): -3.959 -0.135 ----- -0.954 1.555 0.150 RESID 104 (C): -5.094 -0.185 ----- 0.405 2.707 0.705 RESID 105 (V): 4.995 0.034 ----- 2.480 0.829 0.312 RESID 106 (A): 2.380 0.234 ----- -0.210 0.590 1.982 RESID 107 (G): 2.360 ----- ----- 1.941 ----- 0.177 RESID 108 (L): -5.477 0.699 ----- 0.365 4.259 -0.798 RESID 109 (G): 4.505 ----- ----- -0.017 ----- 1.816 RESID 110 (R): 4.545 -0.262 ----- 1.123 2.414 1.603 RESID 112 (P): ----- -0.372 ----- 1.007 -0.652 ----- RESID 113 (V): -3.020 -0.090 ----- 0.014 -0.585 -0.245 RESID 114 (L): -0.171 -0.444 ----- -0.115 -2.207 -1.361 RESID 115 (V): 5.085 -0.418 ----- 1.389 -0.370 -0.558 RESID 116 (A): -2.037 -0.325 ----- 0.798 -0.603 0.436 RESID 117 (L): -3.736 -0.186 ----- 0.420 2.241 0.257 RESID 118 (A): -0.195 0.427 ----- 0.954 1.085 0.911 RESID 119 (L): -2.895 -0.178 ----- 0.798 -2.035 0.381 RESID 120 (I): 3.659 0.813 ----- 0.071 1.649 0.223 RESID 121 (E): 2.805 0.493 ----- 0.082 0.334 0.812 RESID 122 (S): 1.585 0.508 ----- -1.766 1.007 -0.095 RESID 123 (G): -1.034 ----- ----- 0.517 ----- 0.076 RESID 124 (M): 3.604 -0.322 ----- 3.364 -1.496 0.578 RESID 125 (K): 1.966 -0.049 ----- 0.598 0.627 0.497 RESID 126 (Y): -4.177 0.110 ----- -0.814 0.188 0.095 RESID 127 (E): 1.822 0.203 ----- 0.619 0.306 0.499 RESID 128 (D): -0.627 0.096 ----- -0.511 -0.330 -1.293 RESID 129 (A): 2.862 0.226 ----- 0.104 -0.121 -0.037 RESID 130 (I): -3.864 -0.160 ----- 1.234 0.460 -0.246 RESID 131 (Q): 0.685 0.032 ----- 0.392 0.535 -0.569 RESID 132 (F): -0.814 0.070 ----- -0.369 0.799 0.577 RESID 133 (I): 0.947 -0.208 ----- 0.112 -0.109 -0.154 RESID 134 (R): -0.221 0.088 ----- 0.809 -0.662 0.056 RESID 135 (Q): -1.823 -0.098 ----- 0.093 0.268 -0.391 RESID 136 (K): -0.495 0.337 ----- -1.961 0.585 -0.501 RESID 139 (G): ----- ----- ----- -1.056 ----- ----- RESID 140 (A): -0.398 0.228 ----- -0.391 0.402 -0.460 RESID 141 (I): -2.461 -0.929 ----- 6.207 -4.392 0.629 RESID 142 (N): 8.675 0.180 ----- -3.337 -0.845 0.377 RESID 144 (K): ----- 0.192 ----- ----- ----- ----- RESID 145 (Q): 2.434 -0.295 ----- 0.550 0.029 0.513 RESID 146 (L): 1.878 -0.223 ----- 0.367 -0.124 0.708 RESID 147 (T): 1.888 0.051 ----- 0.467 0.452 0.073 RESID 148 (Y): -3.632 -0.061 ----- -0.413 -0.139 -0.971 RESID 149 (L): 1.036 0.152 ----- 0.961 1.933 0.296 RESID 150 (E): 2.606 -1.199 ----- -0.116 -0.104 0.836 RESID 151 (K): -1.036 -0.132 ----- -1.208 -0.361 -0.328 RESID 152 (Y): 0.840 -0.368 ----- 1.453 -0.683 -0.421 RESID 153 (R): 5.681 0.416 ----- -0.240 -0.720 -0.001 RESID 154 (P): ----- 0.034 ----- -0.258 0.969 ----- RESID 155 (K): -0.006 0.364 ----- -0.711 1.201 1.190 RESID 156 (Q): -0.085 0.158 ----- -0.564 -0.460 0.137 RESID 157 (R): -2.330 -0.206 ----- 0.272 -0.028 0.404 RESID 158 (L): -0.567 0.404 ----- -3.118 -1.135 0.036 RESID 161 (K): ----- 0.072 ----- 1.745 -1.111 -0.013 DATA CS_STAT_INFO N RMS: 3.607 ppm Count: 125 Average Difference: -0.505 +/- 3.586 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 145 Average Difference: -0.052 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.393 ppm Count: 135 Average Difference: -0.183 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 129 Average Difference: -0.224 +/- 1.698 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 127 Average Difference: -0.080 +/- 0.670 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.430 -0.083 RESID 7 (P): CA 62.538 62.538 62.876 -0.338 RESID 7 (P): CB 31.792 31.792 32.482 -0.690 RESID 8 (A): N 126.708 126.708 127.049 -0.341 RESID 8 (A): HA 4.611 4.611 4.855 -0.244 RESID 8 (A): CA 50.308 50.308 49.705 0.604 RESID 8 (A): CB 18.205 18.205 19.322 -1.117 RESID 8 (A): H 8.399 8.399 8.255 0.144 RESID 9 (P): HA 4.651 4.651 4.372 0.279 RESID 9 (P): CA 62.583 62.583 62.326 0.257 RESID 9 (P): CB 32.511 32.511 32.664 -0.153 RESID 10 (V): N 118.581 118.581 120.195 -1.614 RESID 10 (V): HA 4.301 4.301 4.294 0.007 RESID 10 (V): CA 60.833 60.833 60.952 -0.119 RESID 10 (V): CB 34.677 34.677 33.805 0.872 RESID 10 (V): H 8.025 8.025 8.086 -0.061 RESID 11 (E): N 129.673 129.673 129.410 0.263 RESID 11 (E): HA 5.085 5.085 5.064 0.021 RESID 11 (E): CA 54.747 54.747 54.726 0.021 RESID 11 (E): CB 32.129 32.129 31.404 0.726 RESID 11 (E): H 8.723 8.723 8.774 -0.051 RESID 12 (V): N 127.093 127.093 126.506 0.587 RESID 12 (V): HA 4.283 4.283 4.457 -0.174 RESID 12 (V): CA 61.596 61.596 61.063 0.533 RESID 12 (V): CB 34.546 34.546 34.973 -0.427 RESID 12 (V): H 9.247 9.247 8.971 0.276 RESID 13 (S): N 123.385 123.385 125.335 -1.950 RESID 13 (S): HA 5.302 5.302 4.832 0.470 RESID 13 (S): CA 56.409 56.409 58.389 -1.980 RESID 13 (S): CB 64.981 64.981 63.595 1.386 RESID 13 (S): H 9.001 9.001 8.640 0.361 RESID 14 (Y): N 124.413 124.413 127.639 -3.226 RESID 14 (Y): HA 4.537 4.537 4.449 0.088 RESID 14 (Y): CA 58.233 58.233 58.955 -0.722 RESID 14 (Y): CB 41.579 41.579 39.990 1.589 RESID 14 (Y): H 8.347 8.347 8.665 -0.318 RESID 15 (K): N 125.130 125.130 118.776 6.354 RESID 15 (K): HA 3.399 3.399 4.023 -0.624 RESID 15 (K): CA 58.374 58.374 58.675 -0.301 RESID 15 (K): CB 29.894 29.894 32.475 -2.581 RESID 15 (K): H 8.820 8.820 8.596 0.224 RESID 16 (H): N 121.278 121.278 115.280 5.998 RESID 16 (H): HA 4.450 4.450 4.628 -0.178 RESID 16 (H): CA 56.738 56.738 55.455 1.283 RESID 16 (H): CB 30.229 30.229 30.677 -0.448 RESID 16 (H): H 8.784 8.784 8.238 0.546 RESID 17 (M): N 120.113 120.113 114.955 5.158 RESID 17 (M): HA 2.326 2.326 4.866 -2.540 RESID 17 (M): CA 54.714 54.714 53.866 0.848 RESID 17 (M): CB 34.848 34.848 35.586 -0.738 RESID 17 (M): H 8.106 8.106 7.507 0.599 RESID 18 (R): N 121.252 121.252 119.427 1.825 RESID 18 (R): HA 4.839 4.839 5.191 -0.352 RESID 18 (R): CA 56.794 56.794 56.507 0.287 RESID 18 (R): CB 33.816 33.816 33.901 -0.085 RESID 18 (R): H 5.904 5.904 8.526 -2.622 RESID 19 (F): N 121.195 121.195 121.318 -0.123 RESID 19 (F): HA 6.000 6.000 5.177 0.823 RESID 19 (F): CA 55.618 55.618 56.123 -0.505 RESID 19 (F): CB 43.616 43.616 44.192 -0.576 RESID 19 (F): H 9.178 9.178 9.341 -0.163 RESID 20 (L): N 123.804 123.804 122.230 1.574 RESID 20 (L): HA 5.110 5.110 5.283 -0.173 RESID 20 (L): CA 52.568 52.568 54.059 -1.491 RESID 20 (L): CB 46.883 46.883 45.061 1.822 RESID 20 (L): H 8.601 8.601 9.271 -0.670 RESID 21 (I): N 126.661 126.661 122.759 3.902 RESID 21 (I): HA 5.131 5.131 5.277 -0.146 RESID 21 (I): CA 60.828 60.828 58.825 2.003 RESID 21 (I): CB 38.209 38.209 37.753 0.456 RESID 21 (I): H 9.323 9.323 9.209 0.114 RESID 25 (P): HA 4.329 4.329 4.394 -0.065 RESID 25 (P): CA 61.818 61.818 63.429 -1.611 RESID 25 (P): CB 32.524 32.524 31.424 1.100 RESID 26 (T): N 131.812 131.812 116.425 15.387 RESID 26 (T): H 6.781 6.781 7.910 -1.129 RESID 28 (A): HA 4.344 4.344 4.293 0.051 RESID 28 (A): CA 54.021 54.021 53.635 0.386 RESID 28 (A): CB 19.183 19.183 19.507 -0.324 RESID 29 (T): N 104.375 104.375 111.293 -6.918 RESID 29 (T): HA 4.847 4.847 4.321 0.526 RESID 29 (T): CA 60.370 60.370 61.164 -0.794 RESID 29 (T): CB 69.135 69.135 69.483 -0.348 RESID 29 (T): H 7.642 7.642 7.764 -0.122 RESID 30 (L): N 124.383 124.383 121.134 3.249 RESID 30 (L): HA 4.013 4.013 3.993 0.020 RESID 30 (L): CA 57.711 57.711 57.129 0.582 RESID 30 (L): CB 42.354 42.354 40.798 1.556 RESID 30 (L): H 7.356 7.356 8.210 -0.854 RESID 31 (S): N 111.792 111.792 114.641 -2.849 RESID 31 (S): H 6.915 6.915 8.400 -1.485 RESID 32 (T): N 116.374 116.374 116.241 0.133 RESID 32 (T): HA 4.109 4.109 4.155 -0.046 RESID 32 (T): CA 65.142 65.142 66.258 -1.116 RESID 32 (T): CB 68.628 68.628 68.859 -0.231 RESID 32 (T): H 7.589 7.589 7.966 -0.377 RESID 33 (F): N 124.790 124.790 123.655 1.135 RESID 33 (F): HA 4.475 4.475 4.553 -0.078 RESID 33 (F): CA 61.050 61.050 60.320 0.730 RESID 33 (F): CB 39.839 39.839 38.585 1.254 RESID 33 (F): H 7.644 7.644 8.048 -0.404 RESID 34 (I): N 117.776 117.776 117.636 0.140 RESID 34 (I): HA 3.347 3.347 3.026 0.321 RESID 34 (I): CA 67.022 67.022 65.442 1.580 RESID 34 (I): CB 31.646 31.646 37.374 -5.728 RESID 34 (I): H 8.535 8.535 8.731 -0.196 RESID 35 (E): N 119.202 119.202 119.468 -0.266 RESID 35 (E): HA 3.927 3.927 3.980 -0.053 RESID 35 (E): CA 59.746 59.746 59.700 0.046 RESID 35 (E): CB 29.375 29.375 29.018 0.357 RESID 35 (E): H 7.512 7.512 7.532 -0.020 RESID 36 (D): N 121.117 121.117 120.532 0.585 RESID 36 (D): HA 4.554 4.554 4.482 0.072 RESID 36 (D): CA 57.938 57.938 57.156 0.782 RESID 36 (D): CB 40.119 40.119 40.345 -0.226 RESID 36 (D): H 8.049 8.049 8.312 -0.263 RESID 37 (L): N 119.257 119.257 116.907 2.350 RESID 37 (L): HA 3.753 3.753 4.177 -0.424 RESID 37 (L): CA 58.503 58.503 57.702 0.801 RESID 37 (L): CB 39.960 39.960 41.046 -1.086 RESID 37 (L): H 8.016 8.016 7.569 0.447 RESID 38 (K): N 117.743 117.743 119.498 -1.755 RESID 38 (K): HA 4.098 4.098 4.029 0.069 RESID 38 (K): CA 59.304 59.304 59.379 -0.075 RESID 38 (K): CB 32.268 32.268 32.756 -0.488 RESID 38 (K): H 8.336 8.336 7.764 0.572 RESID 39 (K): N 122.164 122.164 117.720 4.444 RESID 39 (K): HA 4.156 4.156 4.071 0.085 RESID 39 (K): CA 59.433 59.433 58.877 0.556 RESID 39 (K): CB 32.411 32.411 32.065 0.346 RESID 39 (K): H 8.113 8.113 8.172 -0.059 RESID 40 (Y): N 114.347 114.347 118.386 -4.039 RESID 40 (Y): HA 4.395 4.395 4.270 0.125 RESID 40 (Y): CA 59.650 59.650 59.807 -0.157 RESID 40 (Y): CB 39.696 39.696 38.329 1.367 RESID 40 (Y): H 7.626 7.626 7.919 -0.293 RESID 41 (G): N 109.921 109.921 104.907 5.014 RESID 41 (G): CA 46.766 46.766 44.928 1.838 RESID 41 (G): H 7.878 7.878 7.420 0.458 RESID 42 (A): N 123.757 123.757 124.372 -0.615 RESID 42 (A): HA 5.158 5.158 4.639 0.519 RESID 42 (A): CA 51.138 51.138 51.702 -0.563 RESID 42 (A): CB 19.909 19.909 19.348 0.562 RESID 42 (A): H 8.544 8.544 7.754 0.790 RESID 43 (T): N 109.574 109.574 114.226 -4.652 RESID 43 (T): HA 4.479 4.479 4.436 0.043 RESID 43 (T): CA 61.144 61.144 61.251 -0.107 RESID 43 (T): CB 69.180 69.180 68.450 0.730 RESID 43 (T): H 7.969 7.969 8.386 -0.417 RESID 44 (T): N 118.101 118.101 116.349 1.752 RESID 44 (T): HA 5.226 5.226 5.109 0.117 RESID 44 (T): CA 62.061 62.061 61.714 0.347 RESID 44 (T): CB 72.595 72.595 72.302 0.293 RESID 44 (T): H 7.458 7.458 7.449 0.009 RESID 45 (V): N 127.571 127.571 123.501 4.070 RESID 45 (V): HA 4.702 4.702 4.469 0.233 RESID 45 (V): CA 60.504 60.504 61.034 -0.530 RESID 45 (V): CB 35.182 35.182 32.993 2.189 RESID 45 (V): H 9.398 9.398 8.991 0.407 RESID 46 (V): N 129.011 129.011 121.406 7.605 RESID 46 (V): HA 4.330 4.330 4.402 -0.072 RESID 46 (V): CA 61.517 61.517 61.932 -0.415 RESID 46 (V): CB 32.232 32.232 29.920 2.312 RESID 46 (V): H 9.342 9.342 9.120 0.222 RESID 47 (R): N 129.852 129.852 119.170 10.682 RESID 47 (R): HA 4.295 4.295 4.089 0.206 RESID 47 (R): CA 56.019 56.019 56.640 -0.621 RESID 47 (R): CB 30.817 30.817 29.636 1.181 RESID 47 (R): H 9.037 9.037 8.095 0.942 RESID 49 (C): HA 3.934 3.934 4.713 -0.779 RESID 49 (C): CA 55.688 55.688 57.359 -1.671 RESID 49 (C): CB 41.121 41.121 28.492 12.629 RESID 50 (E): N 114.931 114.931 122.127 -7.196 RESID 50 (E): HA 4.086 4.086 4.275 -0.189 RESID 50 (E): CA 56.300 56.300 56.117 0.183 RESID 50 (E): CB 29.445 29.445 27.865 1.580 RESID 50 (E): H 8.669 8.669 8.472 0.197 RESID 51 (V): N 122.453 122.453 117.497 4.956 RESID 51 (V): HA 3.421 3.421 4.125 -0.704 RESID 51 (V): CA 64.120 64.120 63.108 1.012 RESID 51 (V): CB 32.030 32.030 32.385 -0.355 RESID 51 (V): H 8.356 8.356 7.958 0.398 RESID 52 (T): N 118.382 118.382 114.116 4.266 RESID 52 (T): HA 4.525 4.525 4.381 0.144 RESID 52 (T): CA 61.197 61.197 61.504 -0.307 RESID 52 (T): CB 69.429 69.429 68.475 0.954 RESID 52 (T): H 8.936 8.936 8.187 0.749 RESID 53 (Y): N 116.747 116.747 121.733 -4.986 RESID 53 (Y): HA 4.762 4.762 4.712 0.050 RESID 53 (Y): CA 55.653 55.653 57.575 -1.922 RESID 53 (Y): CB 39.833 39.833 40.046 -0.213 RESID 53 (Y): H 7.040 7.040 7.712 -0.672 RESID 54 (D): N 123.720 123.720 125.115 -1.395 RESID 54 (D): HA 4.508 4.508 4.219 0.289 RESID 54 (D): CA 53.571 53.571 53.953 -0.382 RESID 54 (D): CB 41.364 41.364 41.711 -0.347 RESID 54 (D): H 9.280 9.280 8.186 1.094 RESID 55 (K): N 121.455 121.455 120.333 1.122 RESID 55 (K): HA 4.519 4.519 4.181 0.338 RESID 55 (K): CA 56.944 56.944 55.264 1.680 RESID 55 (K): CB 32.940 32.940 31.750 1.190 RESID 55 (K): H 8.497 8.497 8.167 0.330 RESID 56 (T): N 120.743 120.743 118.966 1.777 RESID 56 (T): HA 4.120 4.120 4.511 -0.391 RESID 56 (T): CA 68.652 68.652 63.802 4.850 RESID 56 (T): CB 66.508 66.508 67.788 -1.280 RESID 56 (T): H 8.701 8.701 8.308 0.393 RESID 57 (P): HA 4.291 4.291 4.457 -0.166 RESID 57 (P): CA 65.833 65.833 65.458 0.375 RESID 57 (P): CB 31.390 31.390 31.306 0.084 RESID 58 (L): N 116.313 116.313 117.558 -1.245 RESID 58 (L): HA 4.054 4.054 3.989 0.065 RESID 58 (L): CA 59.142 59.142 57.843 1.299 RESID 58 (L): CB 40.354 40.354 40.257 0.097 RESID 58 (L): H 7.170 7.170 8.604 -1.434 RESID 59 (E): N 120.470 120.470 119.908 0.562 RESID 59 (E): HA 4.391 4.391 4.073 0.318 RESID 59 (E): CA 59.104 59.104 58.645 0.459 RESID 59 (E): CB 29.326 29.326 29.006 0.320 RESID 59 (E): H 7.794 7.794 8.350 -0.556 RESID 60 (K): N 119.911 119.911 119.063 0.848 RESID 60 (K): HA 4.108 4.108 4.232 -0.124 RESID 60 (K): CA 58.555 58.555 57.290 1.265 RESID 60 (K): CB 32.063 32.063 32.019 0.044 RESID 60 (K): H 8.246 8.246 7.778 0.468 RESID 61 (D): N 119.142 119.142 118.377 0.765 RESID 61 (D): HA 4.970 4.970 4.705 0.265 RESID 61 (D): CA 53.779 53.779 54.313 -0.534 RESID 61 (D): CB 41.887 41.887 40.854 1.033 RESID 61 (D): H 7.235 7.235 7.680 -0.445 RESID 62 (G): N 105.820 105.820 107.321 -1.501 RESID 62 (G): CA 46.042 46.042 45.636 0.406 RESID 62 (G): H 7.742 7.742 7.564 0.178 RESID 63 (I): N 123.074 123.074 119.937 3.137 RESID 63 (I): HA 4.338 4.338 4.142 0.196 RESID 63 (I): CA 59.530 59.530 60.138 -0.608 RESID 63 (I): CB 38.518 38.518 39.186 -0.668 RESID 63 (I): H 7.870 7.870 7.588 0.282 RESID 64 (T): N 123.510 123.510 122.663 0.847 RESID 64 (T): HA 4.316 4.316 4.296 0.020 RESID 64 (T): CA 63.015 63.015 62.531 0.484 RESID 64 (T): CB 70.376 70.376 69.364 1.012 RESID 64 (T): H 8.200 8.200 8.709 -0.509 RESID 65 (V): N 128.299 128.299 127.630 0.669 RESID 65 (V): HA 5.048 5.048 4.109 0.939 RESID 65 (V): CA 61.047 61.047 61.668 -0.621 RESID 65 (V): CB 33.117 33.117 32.234 0.883 RESID 65 (V): H 8.919 8.919 8.621 0.298 RESID 66 (V): N 129.962 129.962 129.213 0.749 RESID 66 (V): HA 3.927 3.927 3.997 -0.070 RESID 66 (V): CA 60.683 60.683 60.526 0.157 RESID 66 (V): CB 33.620 33.620 30.192 3.428 RESID 66 (V): H 9.145 9.145 7.986 1.159 RESID 67 (D): N 126.437 126.437 123.265 3.172 RESID 67 (D): HA 5.319 5.319 4.662 0.657 RESID 67 (D): CA 54.170 54.170 51.984 2.186 RESID 67 (D): CB 43.071 43.071 41.481 1.590 RESID 67 (D): H 8.099 8.099 7.081 1.018 RESID 68 (W): N 125.863 125.863 120.911 4.952 RESID 68 (W): HA 5.540 5.540 4.864 0.676 RESID 68 (W): CA 51.631 51.631 54.191 -2.559 RESID 68 (W): CB 30.303 30.303 31.703 -1.400 RESID 68 (W): H 8.305 8.305 7.469 0.836 RESID 69 (P): HA 3.985 3.985 4.569 -0.584 RESID 69 (P): CA 62.943 62.943 63.234 -0.291 RESID 69 (P): CB 31.544 31.544 30.352 1.192 RESID 70 (F): N 113.153 113.153 118.374 -5.221 RESID 70 (F): HA 4.760 4.760 4.313 0.447 RESID 70 (F): CA 56.067 56.067 58.706 -2.639 RESID 70 (F): CB 39.334 39.334 38.940 0.394 RESID 70 (F): H 7.237 7.237 8.429 -1.192 RESID 71 (D): N 120.632 120.632 120.008 0.624 RESID 71 (D): HA 4.282 4.282 4.692 -0.410 RESID 71 (D): CA 55.907 55.907 52.832 3.075 RESID 71 (D): CB 41.099 41.099 40.079 1.020 RESID 71 (D): H 8.514 8.514 8.083 0.431 RESID 73 (G): H 8.510 8.510 8.164 0.346 RESID 74 (A): N 123.138 123.138 122.842 0.296 RESID 74 (A): HA 4.840 4.840 4.881 -0.041 RESID 74 (A): CA 50.106 50.106 50.169 -0.063 RESID 74 (A): CB 20.264 20.264 19.450 0.814 RESID 74 (A): H 7.833 7.833 7.817 0.016 RESID 75 (P): CB 31.456 31.456 31.318 0.138 RESID 79 (K): N 119.944 119.944 120.793 -0.849 RESID 79 (K): HA 3.940 3.940 4.335 -0.395 RESID 79 (K): CA 58.824 58.824 57.770 1.054 RESID 79 (K): CB 32.310 32.310 33.059 -0.749 RESID 79 (K): H 8.425 8.425 7.530 0.895 RESID 80 (V): N 116.231 116.231 119.520 -3.289 RESID 80 (V): HA 3.395 3.395 3.660 -0.265 RESID 80 (V): CA 64.913 64.913 65.665 -0.752 RESID 80 (V): CB 31.293 31.293 30.560 0.733 RESID 80 (V): H 6.338 6.338 8.282 -1.944 RESID 81 (V): N 118.082 118.082 115.941 2.141 RESID 81 (V): HA 3.185 3.185 3.667 -0.482 RESID 81 (V): CA 68.624 68.624 66.100 2.524 RESID 81 (V): CB 31.645 31.645 30.494 1.151 RESID 81 (V): H 7.362 7.362 7.924 -0.562 RESID 82 (E): N 117.196 117.196 120.298 -3.102 RESID 82 (E): HA 3.936 3.936 3.895 0.041 RESID 82 (E): CA 59.494 59.494 60.110 -0.616 RESID 82 (E): CB 29.451 29.451 29.347 0.104 RESID 82 (E): H 7.878 7.878 8.106 -0.228 RESID 83 (D): N 121.828 121.828 119.871 1.957 RESID 83 (D): HA 4.239 4.239 4.092 0.147 RESID 83 (D): CA 57.279 57.279 56.211 1.068 RESID 83 (D): CB 38.149 38.149 39.202 -1.053 RESID 83 (D): H 8.156 8.156 7.607 0.549 RESID 84 (W): N 124.374 124.374 121.942 2.432 RESID 84 (W): HA 4.924 4.924 4.191 0.733 RESID 84 (W): CA 60.022 60.022 61.001 -0.979 RESID 84 (W): CB 29.810 29.810 29.826 -0.016 RESID 84 (W): H 8.939 8.939 7.835 1.104 RESID 85 (L): N 117.918 117.918 116.978 0.940 RESID 85 (L): HA 3.760 3.760 3.953 -0.193 RESID 85 (L): CA 57.998 57.998 58.339 -0.341 RESID 85 (L): CB 41.329 41.329 41.461 -0.132 RESID 85 (L): H 8.723 8.723 8.061 0.662 RESID 86 (S): N 114.182 114.182 115.062 -0.880 RESID 86 (S): HA 4.187 4.187 4.223 -0.036 RESID 86 (S): CA 61.997 61.997 61.604 0.393 RESID 86 (S): CB 62.984 62.984 63.092 -0.108 RESID 86 (S): H 8.067 8.067 8.100 -0.033 RESID 87 (L): N 125.441 125.441 122.700 2.741 RESID 87 (L): HA 4.210 4.210 4.131 0.079 RESID 87 (L): CA 58.937 58.937 58.356 0.581 RESID 87 (L): CB 42.579 42.579 41.614 0.965 RESID 87 (L): H 8.300 8.300 8.229 0.071 RESID 88 (V): N 116.784 116.784 116.194 0.590 RESID 88 (V): HA 3.066 3.066 3.741 -0.675 RESID 88 (V): CA 66.385 66.385 66.765 -0.380 RESID 88 (V): CB 30.764 30.764 31.201 -0.437 RESID 88 (V): H 8.468 8.468 7.842 0.626 RESID 89 (K): N 118.569 118.569 119.520 -0.951 RESID 89 (K): HA 4.025 4.025 4.309 -0.284 RESID 89 (K): CA 59.476 59.476 58.587 0.889 RESID 89 (K): CB 32.856 32.856 32.260 0.596 RESID 89 (K): H 7.652 7.652 8.509 -0.857 RESID 90 (A): N 119.043 119.043 121.639 -2.596 RESID 90 (A): HA 4.151 4.151 4.305 -0.154 RESID 90 (A): CA 55.045 55.045 53.928 1.117 RESID 90 (A): CB 18.454 18.454 19.713 -1.259 RESID 90 (A): H 7.616 7.616 7.969 -0.353 RESID 91 (K): N 117.654 117.654 120.371 -2.717 RESID 91 (K): HA 3.937 3.937 3.922 0.015 RESID 91 (K): CA 57.754 57.754 59.150 -1.395 RESID 91 (K): CB 30.163 30.163 31.971 -1.808 RESID 91 (K): H 8.658 8.658 8.579 0.079 RESID 92 (F): N 113.471 113.471 118.577 -5.106 RESID 92 (F): HA 4.619 4.619 4.403 0.216 RESID 92 (F): CA 58.595 58.595 59.147 -0.552 RESID 92 (F): CB 37.684 37.684 39.249 -1.565 RESID 92 (F): H 7.472 7.472 8.401 -0.929 RESID 93 (C): N 117.138 117.138 119.090 -1.952 RESID 93 (C): HA 4.363 4.363 3.794 0.569 RESID 93 (C): CA 61.964 61.964 59.693 2.271 RESID 93 (C): CB 27.478 27.478 27.252 0.226 RESID 93 (C): H 7.562 7.562 7.398 0.164 RESID 94 (E): N 118.594 118.594 120.317 -1.723 RESID 94 (E): HA 4.127 4.127 4.307 -0.180 RESID 94 (E): CA 58.041 58.041 56.584 1.456 RESID 94 (E): CB 30.073 30.073 30.197 -0.124 RESID 94 (E): H 8.236 8.236 8.357 -0.121 RESID 95 (A): N 121.081 121.081 123.261 -2.180 RESID 95 (A): HA 4.877 4.877 4.761 0.116 RESID 95 (A): CA 49.369 49.369 49.169 0.200 RESID 95 (A): CB 18.124 18.124 19.915 -1.791 RESID 95 (A): H 7.898 7.898 7.764 0.134 RESID 96 (P): HA 4.823 4.823 4.395 0.428 RESID 96 (P): CA 63.967 63.967 63.396 0.571 RESID 96 (P): CB 31.556 31.556 30.439 1.117 RESID 97 (G): N 113.478 113.478 113.629 -0.151 RESID 97 (G): CA 45.699 45.699 45.879 -0.180 RESID 97 (G): H 9.198 9.198 8.311 0.887 RESID 98 (S): N 115.643 115.643 114.177 1.466 RESID 98 (S): HA 4.560 4.560 4.291 0.269 RESID 98 (S): CA 58.923 58.923 59.865 -0.942 RESID 98 (S): CB 64.427 64.427 64.139 0.288 RESID 98 (S): H 8.066 8.066 8.025 0.041 RESID 99 (C): N 115.484 115.484 116.653 -1.169 RESID 99 (C): HA 5.397 5.397 5.010 0.387 RESID 99 (C): CA 55.787 55.787 56.984 -1.198 RESID 99 (C): CB 29.985 29.985 31.629 -1.644 RESID 99 (C): H 7.532 7.532 7.812 -0.280 RESID 100 (V): N 128.065 128.065 116.714 11.351 RESID 100 (V): HA 4.308 4.308 4.301 0.007 RESID 100 (V): CA 61.631 61.631 59.931 1.700 RESID 100 (V): CB 34.384 34.384 32.362 2.022 RESID 100 (V): H 8.392 8.392 8.027 0.365 RESID 101 (A): N 130.346 130.346 129.855 0.491 RESID 101 (A): HA 5.760 5.760 4.993 0.767 RESID 101 (A): CA 50.101 50.101 51.270 -1.169 RESID 101 (A): CB 21.118 21.118 19.367 1.751 RESID 101 (A): H 8.882 8.882 8.227 0.655 RESID 102 (V): N 120.866 120.866 117.592 3.274 RESID 102 (V): HA 5.623 5.623 4.626 0.997 RESID 102 (V): CA 58.795 58.795 60.150 -1.355 RESID 102 (V): CB 35.140 35.140 36.380 -1.240 RESID 102 (V): H 9.359 9.359 8.923 0.436 RESID 103 (H): N 120.019 120.019 122.757 -2.738 RESID 103 (H): HA 4.783 4.783 4.939 -0.156 RESID 103 (H): CA 55.292 55.292 55.944 -0.652 RESID 103 (H): CB 33.032 33.032 30.668 2.364 RESID 103 (H): H 8.749 8.749 8.485 0.264 RESID 104 (C): N 118.175 118.175 125.141 -6.966 RESID 104 (C): HA 4.697 4.697 4.643 0.054 RESID 104 (C): CA 56.265 56.265 57.694 -1.429 RESID 104 (C): CB 33.179 33.179 30.588 2.591 RESID 104 (C): H 8.428 8.428 8.320 0.108 RESID 105 (V): N 125.962 125.962 126.108 -0.146 RESID 105 (V): HA 4.219 4.219 3.921 0.298 RESID 105 (V): CA 66.483 66.483 63.890 2.593 RESID 105 (V): CB 32.383 32.383 32.370 0.013 RESID 105 (V): H 8.422 8.422 8.601 -0.179 RESID 106 (A): N 123.180 123.180 119.193 3.987 RESID 106 (A): HA 4.695 4.695 4.331 0.364 RESID 106 (A): CA 52.862 52.862 52.522 0.340 RESID 106 (A): CB 20.123 20.123 19.552 0.570 RESID 106 (A): H 9.997 9.997 8.225 1.772 RESID 107 (G): N 109.076 109.076 106.814 2.262 RESID 107 (G): CA 46.619 46.619 44.704 1.915 RESID 107 (G): H 8.019 8.019 7.840 0.179 RESID 108 (L): N 117.413 117.413 123.282 -5.869 RESID 108 (L): HA 4.464 4.464 3.802 0.662 RESID 108 (L): CA 55.782 55.782 55.364 0.418 RESID 108 (L): CB 45.820 45.820 41.605 4.215 RESID 108 (L): H 7.598 7.598 8.398 -0.800 RESID 109 (G): N 111.143 111.143 107.163 3.980 RESID 109 (G): CA 47.641 47.641 47.767 -0.126 RESID 109 (G): H 10.576 10.576 8.685 1.891 RESID 110 (R): N 127.464 127.464 123.530 3.934 RESID 110 (R): HA 3.555 3.555 3.785 -0.230 RESID 110 (R): CA 60.426 60.426 59.033 1.393 RESID 110 (R): CB 32.183 32.183 29.225 2.958 RESID 110 (R): H 10.234 10.234 8.400 1.834 RESID 112 (P): HA 3.884 3.884 4.275 -0.391 RESID 112 (P): CA 66.532 66.532 65.574 0.958 RESID 112 (P): CB 30.909 30.909 31.549 -0.640 RESID 113 (V): N 116.720 116.720 119.781 -3.061 RESID 113 (V): HA 3.560 3.560 3.645 -0.085 RESID 113 (V): CA 66.730 66.730 66.734 -0.004 RESID 113 (V): CB 30.523 30.523 31.148 -0.625 RESID 113 (V): H 8.340 8.340 8.627 -0.287 RESID 114 (L): N 119.045 119.045 119.219 -0.174 RESID 114 (L): HA 3.658 3.658 4.223 -0.565 RESID 114 (L): CA 58.030 58.030 58.017 0.013 RESID 114 (L): CB 38.799 38.799 40.609 -1.810 RESID 114 (L): H 6.990 6.990 8.544 -1.554 RESID 115 (V): N 120.270 120.270 117.426 2.844 RESID 115 (V): HA 3.043 3.043 3.791 -0.748 RESID 115 (V): CA 67.509 67.509 65.841 1.668 RESID 115 (V): CB 30.787 30.787 30.293 0.494 RESID 115 (V): H 7.188 7.188 7.864 -0.676 RESID 116 (A): N 121.280 121.280 122.068 -0.788 RESID 116 (A): HA 3.761 3.761 4.095 -0.334 RESID 116 (A): CA 55.857 55.857 55.311 0.546 RESID 116 (A): CB 17.868 17.868 18.405 -0.537 RESID 116 (A): H 8.649 8.649 8.324 0.325 RESID 117 (L): N 116.557 116.557 120.545 -3.988 RESID 117 (L): HA 3.768 3.768 3.973 -0.205 RESID 117 (L): CA 58.360 58.360 57.758 0.602 RESID 117 (L): CB 43.067 43.067 40.862 2.205 RESID 117 (L): H 8.048 8.048 7.612 0.436 RESID 118 (A): N 119.916 119.916 120.348 -0.432 RESID 118 (A): HA 4.069 4.069 3.528 0.541 RESID 118 (A): CA 55.364 55.364 54.310 1.054 RESID 118 (A): CB 18.627 18.627 17.240 1.387 RESID 118 (A): H 7.691 7.691 6.760 0.931 RESID 119 (L): N 116.962 116.962 119.521 -2.559 RESID 119 (L): HA 3.875 3.875 4.087 -0.212 RESID 119 (L): CA 58.425 58.425 57.727 0.698 RESID 119 (L): CB 39.785 39.785 41.777 -1.992 RESID 119 (L): H 7.988 7.988 7.691 0.297 RESID 120 (I): N 123.209 123.209 119.636 3.573 RESID 120 (I): HA 4.749 4.749 4.018 0.731 RESID 120 (I): CA 64.104 64.104 63.626 0.478 RESID 120 (I): CB 39.242 39.242 37.740 1.502 RESID 120 (I): H 8.643 8.643 8.043 0.600 RESID 121 (E): N 121.219 121.219 118.653 2.566 RESID 121 (E): HA 4.508 4.508 3.982 0.526 RESID 121 (E): CA 59.139 59.139 59.025 0.114 RESID 121 (E): CB 29.233 29.233 29.142 0.091 RESID 121 (E): H 8.680 8.680 7.859 0.821 RESID 122 (S): N 114.306 114.306 112.451 1.855 RESID 122 (S): HA 4.783 4.783 4.295 0.488 RESID 122 (S): CA 58.581 58.581 59.883 -1.302 RESID 122 (S): CB 64.656 64.656 63.686 0.970 RESID 122 (S): H 7.834 7.834 7.827 0.007 RESID 123 (G): N 108.666 108.666 109.970 -1.304 RESID 123 (G): CA 45.080 45.080 44.685 0.395 RESID 123 (G): H 7.902 7.902 7.698 0.204 RESID 124 (M): N 123.358 123.358 119.842 3.516 RESID 124 (M): HA 4.258 4.258 4.714 -0.456 RESID 124 (M): CA 56.698 56.698 53.453 3.245 RESID 124 (M): CB 34.104 34.104 35.931 -1.827 RESID 124 (M): H 7.970 7.970 7.396 0.574 RESID 125 (K): N 125.848 125.848 124.002 1.846 RESID 125 (K): HA 4.294 4.294 4.405 -0.111 RESID 125 (K): CA 56.909 56.909 56.274 0.635 RESID 125 (K): CB 32.737 32.737 32.105 0.632 RESID 125 (K): H 8.903 8.903 8.449 0.454 RESID 126 (Y): N 124.016 124.016 128.546 -4.530 RESID 126 (Y): HA 4.060 4.060 3.948 0.112 RESID 126 (Y): CA 61.734 61.734 62.635 -0.900 RESID 126 (Y): CB 37.942 37.942 37.733 0.209 RESID 126 (Y): H 9.242 9.242 9.178 0.064 RESID 127 (E): N 119.702 119.702 117.934 1.768 RESID 127 (E): HA 3.393 3.393 3.188 0.205 RESID 127 (E): CA 60.215 60.215 59.554 0.661 RESID 127 (E): CB 28.985 28.985 28.543 0.442 RESID 127 (E): H 9.102 9.102 8.681 0.421 RESID 128 (D): N 118.661 118.661 119.250 -0.589 RESID 128 (D): HA 4.411 4.411 4.336 0.075 RESID 128 (D): CA 56.574 56.574 56.876 -0.302 RESID 128 (D): CB 40.106 40.106 40.579 -0.473 RESID 128 (D): H 6.782 6.782 8.031 -1.249 RESID 129 (A): N 125.068 125.068 122.642 2.426 RESID 129 (A): HA 4.227 4.227 4.011 0.216 RESID 129 (A): CA 55.412 55.412 55.269 0.143 RESID 129 (A): CB 18.312 18.312 18.423 -0.111 RESID 129 (A): H 8.365 8.365 8.433 -0.068 RESID 130 (I): N 115.533 115.533 119.316 -3.783 RESID 130 (I): HA 3.491 3.491 3.653 -0.162 RESID 130 (I): CA 64.116 64.116 62.842 1.274 RESID 130 (I): CB 36.786 36.786 36.269 0.517 RESID 130 (I): H 8.044 8.044 8.419 -0.375 RESID 131 (Q): N 118.503 118.503 117.908 0.595 RESID 131 (Q): HA 4.016 4.016 3.991 0.025 RESID 131 (Q): CA 58.791 58.791 58.359 0.432 RESID 131 (Q): CB 28.439 28.439 27.914 0.525 RESID 131 (Q): H 7.426 7.426 7.935 -0.509 RESID 132 (F): N 120.679 120.679 121.450 -0.771 RESID 132 (F): HA 4.323 4.323 4.254 0.069 RESID 132 (F): CA 60.175 60.175 60.414 -0.239 RESID 132 (F): CB 39.850 39.850 39.072 0.778 RESID 132 (F): H 8.416 8.416 7.793 0.623 RESID 133 (I): N 116.466 116.466 115.798 0.668 RESID 133 (I): HA 3.489 3.489 3.577 -0.088 RESID 133 (I): CA 63.997 63.997 64.097 -0.100 RESID 133 (I): CB 37.561 37.561 37.716 -0.155 RESID 133 (I): H 7.964 7.964 8.025 -0.061 RESID 134 (R): N 119.204 119.204 121.125 -1.921 RESID 134 (R): HA 4.322 4.322 4.504 -0.182 RESID 134 (R): CA 59.160 59.160 58.582 0.578 RESID 134 (R): CB 30.212 30.212 31.147 -0.935 RESID 134 (R): H 8.449 8.449 8.417 0.032 RESID 135 (Q): N 117.511 117.511 118.799 -1.288 RESID 135 (Q): HA 4.037 4.037 4.238 -0.201 RESID 135 (Q): CA 58.337 58.337 58.012 0.325 RESID 135 (Q): CB 28.439 28.439 28.773 -0.335 RESID 135 (Q): H 7.829 7.829 7.984 -0.155 RESID 136 (K): N 116.364 116.364 117.541 -1.177 RESID 136 (K): HA 4.294 4.294 4.345 -0.051 RESID 136 (K): CA 56.209 56.209 56.025 0.184 RESID 136 (K): CB 32.979 32.979 32.114 0.865 RESID 136 (K): H 7.280 7.280 7.892 -0.612 RESID 139 (G): CA 44.845 44.845 45.248 -0.403 RESID 140 (A): N 121.841 121.841 127.862 -6.021 RESID 140 (A): HA 4.356 4.356 4.239 0.117 RESID 140 (A): CA 53.327 53.327 53.943 -0.616 RESID 140 (A): CB 19.574 19.574 19.706 -0.132 RESID 140 (A): H 7.553 7.553 7.998 -0.445 RESID 141 (I): N 113.228 113.228 117.293 -4.065 RESID 141 (I): HA 3.338 3.338 4.093 -0.755 RESID 141 (I): CA 65.889 65.889 59.704 6.185 RESID 141 (I): CB 34.188 34.188 38.405 -4.217 RESID 141 (I): H 8.744 8.744 8.208 0.536 RESID 142 (N): N 126.808 126.808 118.216 8.592 RESID 142 (N): HA 4.723 4.723 4.444 0.279 RESID 142 (N): CA 52.083 52.083 55.533 -3.450 RESID 142 (N): CB 37.930 37.930 38.976 -1.046 RESID 142 (N): H 8.538 8.538 8.110 0.428 RESID 144 (K): HA 4.167 4.167 3.935 0.232 RESID 145 (Q): N 120.931 120.931 117.656 3.275 RESID 145 (Q): HA 3.735 3.735 3.962 -0.227 RESID 145 (Q): CA 58.835 58.835 58.480 0.355 RESID 145 (Q): CB 27.803 27.803 27.755 0.049 RESID 145 (Q): H 8.737 8.737 8.541 0.196 RESID 146 (L): N 122.433 122.433 120.134 2.299 RESID 146 (L): HA 3.975 3.975 4.249 -0.274 RESID 146 (L): CA 59.013 59.013 58.346 0.667 RESID 146 (L): CB 41.796 41.796 41.892 -0.095 RESID 146 (L): H 8.917 8.917 7.932 0.985 RESID 147 (T): N 115.378 115.378 113.815 1.563 RESID 147 (T): HA 3.936 3.936 3.855 0.081 RESID 147 (T): CA 66.512 66.512 66.349 0.163 RESID 147 (T): CB 68.865 68.865 68.586 0.279 RESID 147 (T): H 7.948 7.948 7.849 0.099 RESID 148 (Y): N 120.402 120.402 124.374 -3.972 RESID 148 (Y): HA 4.082 4.082 4.080 0.002 RESID 148 (Y): CA 61.195 61.195 61.725 -0.530 RESID 148 (Y): CB 37.977 37.977 38.069 -0.092 RESID 148 (Y): H 7.366 7.366 8.525 -1.159 RESID 149 (L): N 119.957 119.957 118.709 1.248 RESID 149 (L): HA 3.728 3.728 3.509 0.219 RESID 149 (L): CA 57.541 57.541 56.491 1.050 RESID 149 (L): CB 42.563 42.563 40.624 1.939 RESID 149 (L): H 7.968 7.968 7.463 0.505 RESID 150 (E): N 120.132 120.132 117.714 2.418 RESID 150 (E): HA 2.383 2.383 3.515 -1.132 RESID 150 (E): CA 58.462 58.462 58.716 -0.254 RESID 150 (E): CB 29.581 29.581 29.666 -0.085 RESID 150 (E): H 8.305 8.305 7.380 0.925 RESID 151 (K): N 114.600 114.600 115.765 -1.165 RESID 151 (K): HA 4.071 4.071 4.126 -0.055 RESID 151 (K): CA 55.632 55.632 57.146 -1.514 RESID 151 (K): CB 32.947 32.947 33.214 -0.267 RESID 151 (K): H 7.106 7.106 7.560 -0.454 RESID 152 (Y): N 123.664 123.664 122.196 1.468 RESID 152 (Y): HA 3.775 3.775 4.154 -0.379 RESID 152 (Y): CA 59.659 59.659 57.953 1.706 RESID 152 (Y): CB 38.245 38.245 39.007 -0.762 RESID 152 (Y): H 7.187 7.187 7.575 -0.388 RESID 153 (R): N 130.321 130.321 124.684 5.637 RESID 153 (R): HA 4.765 4.765 4.306 0.459 RESID 153 (R): CA 51.513 51.513 51.723 -0.210 RESID 153 (R): CB 30.180 30.180 30.620 -0.440 RESID 153 (R): H 7.760 7.760 7.777 -0.017 RESID 154 (P): HA 4.640 4.640 4.331 0.309 RESID 154 (P): CA 62.055 62.055 62.376 -0.321 RESID 154 (P): CB 33.603 33.603 32.530 1.073 RESID 155 (K): N 122.066 122.066 121.880 0.186 RESID 155 (K): HA 4.438 4.438 4.030 0.408 RESID 155 (K): CA 55.923 55.923 56.734 -0.812 RESID 155 (K): CB 33.443 33.443 32.307 1.136 RESID 155 (K): H 9.586 9.586 8.310 1.276 RESID 156 (Q): N 117.702 117.702 115.597 2.105 RESID 156 (Q): HA 4.366 4.366 4.039 0.327 RESID 156 (Q): CA 56.549 56.549 56.722 -0.173 RESID 156 (Q): CB 26.728 26.728 26.368 0.360 RESID 156 (Q): H 8.334 8.334 8.203 0.131 RESID 157 (R): N 117.466 117.466 118.876 -1.410 RESID 157 (R): HA 4.155 4.155 4.319 -0.164 RESID 157 (R): CA 58.022 58.022 57.529 0.493 RESID 157 (R): CB 30.769 30.769 31.066 -0.297 RESID 157 (R): H 8.983 8.983 8.519 0.464 RESID 158 (L): N 117.973 117.973 118.623 -0.650 RESID 158 (L): HA 4.629 4.629 4.274 0.355 RESID 158 (L): CA 53.469 53.469 57.047 -3.579 RESID 158 (L): CB 41.505 41.505 42.263 -0.758 RESID 158 (L): H 8.123 8.123 7.892 0.231 RESID 161 (K): HA 4.113 4.113 4.303 -0.190 RESID 161 (K): CA 56.487 56.487 54.720 1.767 RESID 161 (K): CB 33.174 33.174 34.864 -1.690 RESID 161 (K): H 7.856 7.856 8.297 -0.441 N HA C CA CB H RESID 8 (A): -0.341 -0.244 ----- 0.604 -1.117 0.144 RESID 9 (P): ----- 0.279 ----- 0.257 -0.153 ----- RESID 10 (V): -1.614 0.007 ----- -0.119 0.872 -0.061 RESID 11 (E): 0.263 0.021 ----- 0.021 0.726 -0.051 RESID 12 (V): 0.587 -0.174 ----- 0.533 -0.427 0.276 RESID 13 (S): -1.950 0.470 ----- -1.980 1.386 0.361 RESID 14 (Y): -3.226 0.088 ----- -0.722 1.589 -0.318 RESID 15 (K): 6.354 -0.624 ----- -0.301 -2.581 0.224 RESID 16 (H): 5.998 -0.178 ----- 1.283 -0.448 0.546 RESID 17 (M): 5.158 -2.540 ----- 0.848 -0.738 0.599 RESID 18 (R): 1.825 -0.352 ----- 0.287 -0.085 -2.622 RESID 19 (F): -0.123 0.823 ----- -0.505 -0.576 -0.163 RESID 20 (L): 1.574 -0.173 ----- -1.491 1.822 -0.670 RESID 21 (I): 3.902 -0.146 ----- 2.003 0.456 0.114 RESID 25 (P): ----- -0.065 ----- -1.611 1.100 ----- RESID 26 (T): 15.387 ----- ----- ----- ----- -1.129 RESID 28 (A): ----- 0.051 ----- 0.386 -0.324 ----- RESID 29 (T): -6.918 0.526 ----- -0.794 -0.348 -0.122 RESID 30 (L): 3.249 0.020 ----- 0.582 1.556 -0.854 RESID 31 (S): -2.849 ----- ----- ----- ----- -1.485 RESID 32 (T): 0.133 -0.046 ----- -1.116 -0.231 -0.377 RESID 33 (F): 1.135 -0.078 ----- 0.730 1.254 -0.404 RESID 34 (I): 0.140 0.321 ----- 1.580 -5.728 -0.196 RESID 35 (E): -0.266 -0.053 ----- 0.046 0.357 -0.020 RESID 36 (D): 0.585 0.072 ----- 0.782 -0.226 -0.263 RESID 37 (L): 2.350 -0.424 ----- 0.801 -1.086 0.447 RESID 38 (K): -1.755 0.069 ----- -0.075 -0.488 0.572 RESID 39 (K): 4.444 0.085 ----- 0.556 0.346 -0.059 RESID 40 (Y): -4.039 0.125 ----- -0.157 1.367 -0.293 RESID 41 (G): 5.014 ----- ----- 1.838 ----- 0.458 RESID 42 (A): -0.615 0.519 ----- -0.563 0.562 0.790 RESID 43 (T): -4.652 0.043 ----- -0.107 0.730 -0.417 RESID 44 (T): 1.752 0.117 ----- 0.347 0.293 0.009 RESID 45 (V): 4.070 0.233 ----- -0.530 2.189 0.407 RESID 46 (V): 7.605 -0.072 ----- -0.415 2.312 0.222 RESID 47 (R): 10.682 0.206 ----- -0.621 1.181 0.942 RESID 49 (C): ----- -0.779 ----- -1.671 12.629 ----- RESID 50 (E): -7.196 -0.189 ----- 0.183 1.580 0.197 RESID 51 (V): 4.956 -0.704 ----- 1.012 -0.355 0.398 RESID 52 (T): 4.266 0.144 ----- -0.307 0.954 0.749 RESID 53 (Y): -4.986 0.050 ----- -1.922 -0.213 -0.672 RESID 54 (D): -1.395 0.289 ----- -0.382 -0.347 1.094 RESID 55 (K): 1.122 0.338 ----- 1.680 1.190 0.330 RESID 56 (T): 1.777 -0.391 ----- 4.850 -1.280 0.393 RESID 57 (P): ----- -0.166 ----- 0.375 0.084 ----- RESID 58 (L): -1.245 0.065 ----- 1.299 0.097 -1.434 RESID 59 (E): 0.562 0.318 ----- 0.459 0.320 -0.556 RESID 60 (K): 0.848 -0.124 ----- 1.265 0.044 0.468 RESID 61 (D): 0.765 0.265 ----- -0.534 1.033 -0.445 RESID 62 (G): -1.501 ----- ----- 0.406 ----- 0.178 RESID 63 (I): 3.137 0.196 ----- -0.608 -0.668 0.282 RESID 64 (T): 0.847 0.020 ----- 0.484 1.012 -0.509 RESID 65 (V): 0.669 0.939 ----- -0.621 0.883 0.298 RESID 66 (V): 0.749 -0.070 ----- 0.157 3.428 1.159 RESID 67 (D): 3.172 0.657 ----- 2.186 1.590 1.018 RESID 68 (W): 4.952 0.676 ----- -2.559 -1.400 0.836 RESID 69 (P): ----- -0.584 ----- -0.291 1.192 ----- RESID 70 (F): -5.221 0.447 ----- -2.639 0.394 -1.192 RESID 71 (D): 0.624 -0.410 ----- 3.075 1.020 0.431 RESID 73 (G): ----- ----- ----- ----- ----- 0.346 RESID 74 (A): 0.296 -0.041 ----- -0.063 0.814 0.016 RESID 75 (P): ----- ----- ----- ----- 0.138 ----- RESID 79 (K): -0.849 -0.395 ----- 1.054 -0.749 0.895 RESID 80 (V): -3.289 -0.265 ----- -0.752 0.733 -1.944 RESID 81 (V): 2.141 -0.482 ----- 2.524 1.151 -0.562 RESID 82 (E): -3.102 0.041 ----- -0.616 0.104 -0.228 RESID 83 (D): 1.957 0.147 ----- 1.068 -1.053 0.549 RESID 84 (W): 2.432 0.733 ----- -0.979 -0.016 1.104 RESID 85 (L): 0.940 -0.193 ----- -0.341 -0.132 0.662 RESID 86 (S): -0.880 -0.036 ----- 0.393 -0.108 -0.033 RESID 87 (L): 2.741 0.079 ----- 0.581 0.965 0.071 RESID 88 (V): 0.590 -0.675 ----- -0.380 -0.437 0.626 RESID 89 (K): -0.951 -0.284 ----- 0.889 0.596 -0.857 RESID 90 (A): -2.596 -0.154 ----- 1.117 -1.259 -0.353 RESID 91 (K): -2.717 0.015 ----- -1.395 -1.808 0.079 RESID 92 (F): -5.106 0.216 ----- -0.552 -1.565 -0.929 RESID 93 (C): -1.952 0.569 ----- 2.271 0.226 0.164 RESID 94 (E): -1.723 -0.180 ----- 1.456 -0.124 -0.121 RESID 95 (A): -2.180 0.116 ----- 0.200 -1.791 0.134 RESID 96 (P): ----- 0.428 ----- 0.571 1.117 ----- RESID 97 (G): -0.151 ----- ----- -0.180 ----- 0.887 RESID 98 (S): 1.466 0.269 ----- -0.942 0.288 0.041 RESID 99 (C): -1.169 0.387 ----- -1.198 -1.644 -0.280 RESID 100 (V): 11.351 0.007 ----- 1.700 2.022 0.365 RESID 101 (A): 0.491 0.767 ----- -1.169 1.751 0.655 RESID 102 (V): 3.274 0.997 ----- -1.355 -1.240 0.436 RESID 103 (H): -2.738 -0.156 ----- -0.652 2.364 0.264 RESID 104 (C): -6.966 0.054 ----- -1.429 2.591 0.108 RESID 105 (V): -0.146 0.298 ----- 2.593 0.013 -0.179 RESID 106 (A): 3.987 0.364 ----- 0.340 0.570 1.772 RESID 107 (G): 2.262 ----- ----- 1.915 ----- 0.179 RESID 108 (L): -5.869 0.662 ----- 0.418 4.215 -0.800 RESID 109 (G): 3.980 ----- ----- -0.126 ----- 1.891 RESID 110 (R): 3.934 -0.230 ----- 1.393 2.958 1.834 RESID 112 (P): ----- -0.391 ----- 0.958 -0.640 ----- RESID 113 (V): -3.061 -0.085 ----- -0.004 -0.625 -0.287 RESID 114 (L): -0.174 -0.565 ----- 0.013 -1.810 -1.554 RESID 115 (V): 2.844 -0.748 ----- 1.668 0.494 -0.676 RESID 116 (A): -0.788 -0.334 ----- 0.546 -0.537 0.325 RESID 117 (L): -3.988 -0.205 ----- 0.602 2.205 0.436 RESID 118 (A): -0.432 0.541 ----- 1.054 1.387 0.931 RESID 119 (L): -2.559 -0.212 ----- 0.698 -1.992 0.297 RESID 120 (I): 3.573 0.731 ----- 0.478 1.502 0.600 RESID 121 (E): 2.566 0.526 ----- 0.114 0.091 0.821 RESID 122 (S): 1.855 0.488 ----- -1.302 0.970 0.007 RESID 123 (G): -1.304 ----- ----- 0.395 ----- 0.204 RESID 124 (M): 3.516 -0.456 ----- 3.245 -1.827 0.574 RESID 125 (K): 1.846 -0.111 ----- 0.635 0.632 0.454 RESID 126 (Y): -4.530 0.112 ----- -0.900 0.209 0.064 RESID 127 (E): 1.768 0.205 ----- 0.661 0.442 0.421 RESID 128 (D): -0.589 0.075 ----- -0.302 -0.473 -1.249 RESID 129 (A): 2.426 0.216 ----- 0.143 -0.111 -0.068 RESID 130 (I): -3.783 -0.162 ----- 1.274 0.517 -0.375 RESID 131 (Q): 0.595 0.025 ----- 0.432 0.525 -0.509 RESID 132 (F): -0.771 0.069 ----- -0.239 0.778 0.623 RESID 133 (I): 0.668 -0.088 ----- -0.100 -0.155 -0.061 RESID 134 (R): -1.921 -0.182 ----- 0.578 -0.935 0.032 RESID 135 (Q): -1.288 -0.201 ----- 0.325 -0.335 -0.155 RESID 136 (K): -1.177 -0.051 ----- 0.184 0.865 -0.612 RESID 139 (G): ----- ----- ----- -0.403 ----- ----- RESID 140 (A): -6.021 0.117 ----- -0.616 -0.132 -0.445 RESID 141 (I): -4.065 -0.755 ----- 6.185 -4.217 0.536 RESID 142 (N): 8.592 0.279 ----- -3.450 -1.046 0.428 RESID 144 (K): ----- 0.232 ----- ----- ----- ----- RESID 145 (Q): 3.275 -0.227 ----- 0.355 0.049 0.196 RESID 146 (L): 2.299 -0.274 ----- 0.667 -0.095 0.985 RESID 147 (T): 1.563 0.081 ----- 0.163 0.279 0.099 RESID 148 (Y): -3.972 0.002 ----- -0.530 -0.092 -1.159 RESID 149 (L): 1.248 0.219 ----- 1.050 1.939 0.505 RESID 150 (E): 2.418 -1.132 ----- -0.254 -0.085 0.925 RESID 151 (K): -1.165 -0.055 ----- -1.514 -0.267 -0.454 RESID 152 (Y): 1.468 -0.379 ----- 1.706 -0.762 -0.388 RESID 153 (R): 5.637 0.459 ----- -0.210 -0.440 -0.017 RESID 154 (P): ----- 0.309 ----- -0.321 1.073 ----- RESID 155 (K): 0.186 0.408 ----- -0.812 1.136 1.276 RESID 156 (Q): 2.105 0.327 ----- -0.173 0.360 0.131 RESID 157 (R): -1.410 -0.164 ----- 0.493 -0.297 0.464 RESID 158 (L): -0.650 0.355 ----- -3.579 -0.758 0.231 RESID 161 (K): ----- -0.190 ----- 1.767 -1.690 -0.441 DATA CS_STAT_INFO N RMS: 3.647 ppm Count: 125 Average Difference: -0.536 +/- 3.622 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 145 Average Difference: -0.062 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 135 Average Difference: -0.207 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.728 ppm Count: 129 Average Difference: -0.270 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 127 Average Difference: -0.075 +/- 0.705 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.452 -0.105 RESID 7 (P): CA 62.538 62.538 62.834 -0.296 RESID 7 (P): CB 31.792 31.792 32.199 -0.407 RESID 8 (A): N 126.708 126.708 127.092 -0.384 RESID 8 (A): HA 4.611 4.611 4.856 -0.245 RESID 8 (A): CA 50.308 50.308 49.276 1.032 RESID 8 (A): CB 18.205 18.205 19.131 -0.926 RESID 8 (A): H 8.399 8.399 8.252 0.147 RESID 9 (P): HA 4.651 4.651 4.241 0.410 RESID 9 (P): CA 62.583 62.583 62.284 0.299 RESID 9 (P): CB 32.511 32.511 32.769 -0.258 RESID 10 (V): N 118.581 118.581 119.335 -0.754 RESID 10 (V): HA 4.301 4.301 4.354 -0.053 RESID 10 (V): CA 60.833 60.833 61.429 -0.596 RESID 10 (V): CB 34.677 34.677 34.705 -0.028 RESID 10 (V): H 8.025 8.025 7.932 0.093 RESID 11 (E): N 129.673 129.673 129.230 0.443 RESID 11 (E): HA 5.085 5.085 5.024 0.061 RESID 11 (E): CA 54.747 54.747 55.107 -0.360 RESID 11 (E): CB 32.129 32.129 31.412 0.717 RESID 11 (E): H 8.723 8.723 8.845 -0.122 RESID 12 (V): N 127.093 127.093 127.938 -0.845 RESID 12 (V): HA 4.283 4.283 4.535 -0.253 RESID 12 (V): CA 61.596 61.596 60.162 1.434 RESID 12 (V): CB 34.546 34.546 33.335 1.211 RESID 12 (V): H 9.247 9.247 8.833 0.414 RESID 13 (S): N 123.385 123.385 125.334 -1.949 RESID 13 (S): HA 5.302 5.302 4.853 0.449 RESID 13 (S): CA 56.409 56.409 58.306 -1.897 RESID 13 (S): CB 64.981 64.981 63.602 1.379 RESID 13 (S): H 9.001 9.001 8.699 0.302 RESID 14 (Y): N 124.413 124.413 127.949 -3.536 RESID 14 (Y): HA 4.537 4.537 4.533 0.004 RESID 14 (Y): CA 58.233 58.233 57.691 0.543 RESID 14 (Y): CB 41.579 41.579 39.879 1.700 RESID 14 (Y): H 8.347 8.347 8.948 -0.601 RESID 15 (K): N 125.130 125.130 118.561 6.569 RESID 15 (K): HA 3.399 3.399 3.861 -0.462 RESID 15 (K): CA 58.374 58.374 58.411 -0.037 RESID 15 (K): CB 29.894 29.894 32.010 -2.115 RESID 15 (K): H 8.820 8.820 7.990 0.830 RESID 16 (H): N 121.278 121.278 116.582 4.696 RESID 16 (H): HA 4.450 4.450 4.787 -0.337 RESID 16 (H): CA 56.738 56.738 55.373 1.365 RESID 16 (H): CB 30.229 30.229 29.841 0.388 RESID 16 (H): H 8.784 8.784 8.214 0.570 RESID 17 (M): N 120.113 120.113 114.570 5.543 RESID 17 (M): HA 2.326 2.326 4.844 -2.518 RESID 17 (M): CA 54.714 54.714 55.294 -0.580 RESID 17 (M): CB 34.848 34.848 35.727 -0.879 RESID 17 (M): H 8.106 8.106 7.394 0.712 RESID 18 (R): N 121.252 121.252 120.963 0.289 RESID 18 (R): HA 4.839 4.839 5.379 -0.540 RESID 18 (R): CA 56.794 56.794 56.527 0.267 RESID 18 (R): CB 33.816 33.816 33.422 0.394 RESID 18 (R): H 5.904 5.904 8.632 -2.728 RESID 19 (F): N 121.195 121.195 123.025 -1.830 RESID 19 (F): HA 6.000 6.000 5.460 0.540 RESID 19 (F): CA 55.618 55.618 55.224 0.394 RESID 19 (F): CB 43.616 43.616 43.094 0.521 RESID 19 (F): H 9.178 9.178 9.402 -0.224 RESID 20 (L): N 123.804 123.804 121.904 1.900 RESID 20 (L): HA 5.110 5.110 5.228 -0.118 RESID 20 (L): CA 52.568 52.568 54.066 -1.498 RESID 20 (L): CB 46.883 46.883 44.847 2.036 RESID 20 (L): H 8.601 8.601 9.445 -0.844 RESID 21 (I): N 126.661 126.661 122.834 3.827 RESID 21 (I): HA 5.131 5.131 5.259 -0.128 RESID 21 (I): CA 60.828 60.828 59.298 1.530 RESID 21 (I): CB 38.209 38.209 37.517 0.692 RESID 21 (I): H 9.323 9.323 9.327 -0.004 RESID 25 (P): HA 4.329 4.329 4.408 -0.079 RESID 25 (P): CA 61.818 61.818 62.968 -1.150 RESID 25 (P): CB 32.524 32.524 32.588 -0.064 RESID 26 (T): N 131.812 131.812 111.561 20.251 RESID 26 (T): H 6.781 6.781 8.110 -1.329 RESID 28 (A): HA 4.344 4.344 4.215 0.129 RESID 28 (A): CA 54.021 54.021 53.873 0.148 RESID 28 (A): CB 19.183 19.183 19.758 -0.575 RESID 29 (T): N 104.375 104.375 110.639 -6.264 RESID 29 (T): HA 4.847 4.847 4.302 0.545 RESID 29 (T): CA 60.370 60.370 61.169 -0.799 RESID 29 (T): CB 69.135 69.135 69.279 -0.144 RESID 29 (T): H 7.642 7.642 7.904 -0.262 RESID 30 (L): N 124.383 124.383 120.853 3.530 RESID 30 (L): HA 4.013 4.013 3.971 0.042 RESID 30 (L): CA 57.711 57.711 57.160 0.550 RESID 30 (L): CB 42.354 42.354 41.066 1.288 RESID 30 (L): H 7.356 7.356 8.206 -0.850 RESID 31 (S): N 111.792 111.792 115.070 -3.278 RESID 31 (S): H 6.915 6.915 8.362 -1.447 RESID 32 (T): N 116.374 116.374 115.581 0.793 RESID 32 (T): HA 4.109 4.109 4.092 0.017 RESID 32 (T): CA 65.142 65.142 65.900 -0.758 RESID 32 (T): CB 68.628 68.628 68.269 0.359 RESID 32 (T): H 7.589 7.589 8.303 -0.714 RESID 33 (F): N 124.790 124.790 122.976 1.814 RESID 33 (F): HA 4.475 4.475 4.218 0.257 RESID 33 (F): CA 61.050 61.050 60.189 0.861 RESID 33 (F): CB 39.839 39.839 38.395 1.444 RESID 33 (F): H 7.644 7.644 7.828 -0.184 RESID 34 (I): N 117.776 117.776 118.810 -1.034 RESID 34 (I): HA 3.347 3.347 2.936 0.411 RESID 34 (I): CA 67.022 67.022 65.218 1.804 RESID 34 (I): CB 31.646 31.646 37.407 -5.761 RESID 34 (I): H 8.535 8.535 8.592 -0.057 RESID 35 (E): N 119.202 119.202 118.938 0.264 RESID 35 (E): HA 3.927 3.927 3.912 0.015 RESID 35 (E): CA 59.746 59.746 59.625 0.121 RESID 35 (E): CB 29.375 29.375 29.006 0.369 RESID 35 (E): H 7.512 7.512 7.595 -0.083 RESID 36 (D): N 121.117 121.117 120.518 0.599 RESID 36 (D): HA 4.554 4.554 4.510 0.044 RESID 36 (D): CA 57.938 57.938 57.341 0.597 RESID 36 (D): CB 40.119 40.119 40.828 -0.709 RESID 36 (D): H 8.049 8.049 7.921 0.128 RESID 37 (L): N 119.257 119.257 116.400 2.857 RESID 37 (L): HA 3.753 3.753 4.294 -0.541 RESID 37 (L): CA 58.503 58.503 57.784 0.719 RESID 37 (L): CB 39.960 39.960 41.245 -1.285 RESID 37 (L): H 8.016 8.016 7.556 0.460 RESID 38 (K): N 117.743 117.743 119.632 -1.889 RESID 38 (K): HA 4.098 4.098 4.120 -0.022 RESID 38 (K): CA 59.304 59.304 59.340 -0.036 RESID 38 (K): CB 32.268 32.268 32.760 -0.492 RESID 38 (K): H 8.336 8.336 7.916 0.420 RESID 39 (K): N 122.164 122.164 117.897 4.267 RESID 39 (K): HA 4.156 4.156 4.133 0.023 RESID 39 (K): CA 59.433 59.433 58.765 0.668 RESID 39 (K): CB 32.411 32.411 32.171 0.240 RESID 39 (K): H 8.113 8.113 8.184 -0.071 RESID 40 (Y): N 114.347 114.347 119.503 -5.156 RESID 40 (Y): HA 4.395 4.395 4.367 0.028 RESID 40 (Y): CA 59.650 59.650 59.708 -0.058 RESID 40 (Y): CB 39.696 39.696 38.241 1.455 RESID 40 (Y): H 7.626 7.626 7.996 -0.370 RESID 41 (G): N 109.921 109.921 104.635 5.286 RESID 41 (G): CA 46.766 46.766 45.117 1.649 RESID 41 (G): H 7.878 7.878 7.346 0.532 RESID 42 (A): N 123.757 123.757 122.957 0.800 RESID 42 (A): HA 5.158 5.158 5.069 0.089 RESID 42 (A): CA 51.138 51.138 50.833 0.305 RESID 42 (A): CB 19.909 19.909 21.153 -1.244 RESID 42 (A): H 8.544 8.544 8.318 0.226 RESID 43 (T): N 109.574 109.574 114.968 -5.394 RESID 43 (T): HA 4.479 4.479 4.415 0.064 RESID 43 (T): CA 61.144 61.144 61.559 -0.415 RESID 43 (T): CB 69.180 69.180 68.278 0.902 RESID 43 (T): H 7.969 7.969 8.278 -0.309 RESID 44 (T): N 118.101 118.101 117.146 0.955 RESID 44 (T): HA 5.226 5.226 5.074 0.152 RESID 44 (T): CA 62.061 62.061 61.976 0.085 RESID 44 (T): CB 72.595 72.595 72.645 -0.050 RESID 44 (T): H 7.458 7.458 7.500 -0.042 RESID 45 (V): N 127.571 127.571 124.821 2.750 RESID 45 (V): HA 4.702 4.702 4.441 0.261 RESID 45 (V): CA 60.504 60.504 61.012 -0.508 RESID 45 (V): CB 35.182 35.182 32.927 2.255 RESID 45 (V): H 9.398 9.398 9.148 0.250 RESID 46 (V): N 129.011 129.011 123.013 5.998 RESID 46 (V): HA 4.330 4.330 4.307 0.023 RESID 46 (V): CA 61.517 61.517 62.121 -0.604 RESID 46 (V): CB 32.232 32.232 30.056 2.176 RESID 46 (V): H 9.342 9.342 8.992 0.350 RESID 47 (R): N 129.852 129.852 119.428 10.424 RESID 47 (R): HA 4.295 4.295 4.001 0.294 RESID 47 (R): CA 56.019 56.019 57.231 -1.212 RESID 47 (R): CB 30.817 30.817 30.072 0.745 RESID 47 (R): H 9.037 9.037 7.897 1.140 RESID 49 (C): HA 3.934 3.934 4.823 -0.889 RESID 49 (C): CA 55.688 55.688 57.428 -1.740 RESID 49 (C): CB 41.121 41.121 28.894 12.227 RESID 50 (E): N 114.931 114.931 121.479 -6.548 RESID 50 (E): HA 4.086 4.086 4.293 -0.207 RESID 50 (E): CA 56.300 56.300 55.894 0.406 RESID 50 (E): CB 29.445 29.445 28.366 1.079 RESID 50 (E): H 8.669 8.669 8.536 0.133 RESID 51 (V): N 122.453 122.453 117.137 5.316 RESID 51 (V): HA 3.421 3.421 4.051 -0.630 RESID 51 (V): CA 64.120 64.120 63.112 1.008 RESID 51 (V): CB 32.030 32.030 32.412 -0.382 RESID 51 (V): H 8.356 8.356 7.593 0.763 RESID 52 (T): N 118.382 118.382 113.862 4.520 RESID 52 (T): HA 4.525 4.525 4.281 0.244 RESID 52 (T): CA 61.197 61.197 61.287 -0.090 RESID 52 (T): CB 69.429 69.429 69.319 0.110 RESID 52 (T): H 8.936 8.936 8.152 0.784 RESID 53 (Y): N 116.747 116.747 118.731 -1.984 RESID 53 (Y): HA 4.762 4.762 4.780 -0.018 RESID 53 (Y): CA 55.653 55.653 56.203 -0.550 RESID 53 (Y): CB 39.833 39.833 39.817 0.016 RESID 53 (Y): H 7.040 7.040 7.410 -0.370 RESID 54 (D): N 123.720 123.720 125.344 -1.624 RESID 54 (D): HA 4.508 4.508 4.658 -0.150 RESID 54 (D): CA 53.571 53.571 54.508 -0.937 RESID 54 (D): CB 41.364 41.364 42.587 -1.223 RESID 54 (D): H 9.280 9.280 8.620 0.660 RESID 55 (K): N 121.455 121.455 123.557 -2.102 RESID 55 (K): HA 4.519 4.519 4.351 0.168 RESID 55 (K): CA 56.944 56.944 56.987 -0.043 RESID 55 (K): CB 32.940 32.940 31.696 1.244 RESID 55 (K): H 8.497 8.497 8.363 0.134 RESID 56 (T): N 120.743 120.743 119.210 1.533 RESID 56 (T): HA 4.120 4.120 4.510 -0.390 RESID 56 (T): CA 68.652 68.652 63.263 5.389 RESID 56 (T): CB 66.508 66.508 67.902 -1.394 RESID 56 (T): H 8.701 8.701 8.391 0.310 RESID 57 (P): HA 4.291 4.291 4.525 -0.234 RESID 57 (P): CA 65.833 65.833 65.508 0.325 RESID 57 (P): CB 31.390 31.390 31.180 0.210 RESID 58 (L): N 116.313 116.313 116.812 -0.499 RESID 58 (L): HA 4.054 4.054 4.165 -0.111 RESID 58 (L): CA 59.142 59.142 57.419 1.723 RESID 58 (L): CB 40.354 40.354 40.305 0.049 RESID 58 (L): H 7.170 7.170 8.143 -0.973 RESID 59 (E): N 120.470 120.470 120.778 -0.308 RESID 59 (E): HA 4.391 4.391 4.064 0.327 RESID 59 (E): CA 59.104 59.104 59.047 0.057 RESID 59 (E): CB 29.326 29.326 29.252 0.074 RESID 59 (E): H 7.794 7.794 8.795 -1.001 RESID 60 (K): N 119.911 119.911 118.889 1.022 RESID 60 (K): HA 4.108 4.108 4.235 -0.127 RESID 60 (K): CA 58.555 58.555 57.460 1.095 RESID 60 (K): CB 32.063 32.063 32.014 0.049 RESID 60 (K): H 8.246 8.246 7.787 0.459 RESID 61 (D): N 119.142 119.142 117.606 1.536 RESID 61 (D): HA 4.970 4.970 4.699 0.271 RESID 61 (D): CA 53.779 53.779 54.016 -0.237 RESID 61 (D): CB 41.887 41.887 40.755 1.132 RESID 61 (D): H 7.235 7.235 7.592 -0.357 RESID 62 (G): N 105.820 105.820 107.890 -2.070 RESID 62 (G): CA 46.042 46.042 45.933 0.109 RESID 62 (G): H 7.742 7.742 7.543 0.199 RESID 63 (I): N 123.074 123.074 119.453 3.621 RESID 63 (I): HA 4.338 4.338 4.091 0.247 RESID 63 (I): CA 59.530 59.530 60.163 -0.633 RESID 63 (I): CB 38.518 38.518 39.572 -1.054 RESID 63 (I): H 7.870 7.870 7.831 0.039 RESID 64 (T): N 123.510 123.510 122.630 0.880 RESID 64 (T): HA 4.316 4.316 4.352 -0.036 RESID 64 (T): CA 63.015 63.015 62.470 0.545 RESID 64 (T): CB 70.376 70.376 69.049 1.327 RESID 64 (T): H 8.200 8.200 8.792 -0.592 RESID 65 (V): N 128.299 128.299 126.706 1.593 RESID 65 (V): HA 5.048 5.048 4.169 0.879 RESID 65 (V): CA 61.047 61.047 61.944 -0.897 RESID 65 (V): CB 33.117 33.117 32.301 0.816 RESID 65 (V): H 8.919 8.919 8.537 0.382 RESID 66 (V): N 129.962 129.962 129.793 0.169 RESID 66 (V): HA 3.927 3.927 3.912 0.015 RESID 66 (V): CA 60.683 60.683 60.111 0.572 RESID 66 (V): CB 33.620 33.620 31.220 2.400 RESID 66 (V): H 9.145 9.145 7.973 1.172 RESID 67 (D): N 126.437 126.437 123.756 2.681 RESID 67 (D): HA 5.319 5.319 4.703 0.616 RESID 67 (D): CA 54.170 54.170 51.755 2.415 RESID 67 (D): CB 43.071 43.071 41.221 1.850 RESID 67 (D): H 8.099 8.099 7.120 0.979 RESID 68 (W): N 125.863 125.863 121.434 4.429 RESID 68 (W): HA 5.540 5.540 4.813 0.727 RESID 68 (W): CA 51.631 51.631 54.043 -2.412 RESID 68 (W): CB 30.303 30.303 32.273 -1.970 RESID 68 (W): H 8.305 8.305 7.377 0.928 RESID 69 (P): HA 3.985 3.985 4.596 -0.611 RESID 69 (P): CA 62.943 62.943 63.075 -0.132 RESID 69 (P): CB 31.544 31.544 30.391 1.153 RESID 70 (F): N 113.153 113.153 118.936 -5.783 RESID 70 (F): HA 4.760 4.760 4.455 0.305 RESID 70 (F): CA 56.067 56.067 57.308 -1.241 RESID 70 (F): CB 39.334 39.334 38.857 0.477 RESID 70 (F): H 7.237 7.237 8.570 -1.333 RESID 71 (D): N 120.632 120.632 119.331 1.301 RESID 71 (D): HA 4.282 4.282 4.847 -0.565 RESID 71 (D): CA 55.907 55.907 54.920 0.987 RESID 71 (D): CB 41.099 41.099 40.124 0.975 RESID 71 (D): H 8.514 8.514 8.316 0.198 RESID 73 (G): H 8.510 8.510 7.766 0.744 RESID 74 (A): N 123.138 123.138 122.698 0.440 RESID 74 (A): HA 4.840 4.840 4.223 0.617 RESID 74 (A): CA 50.106 50.106 52.213 -2.107 RESID 74 (A): CB 20.264 20.264 17.816 2.448 RESID 74 (A): H 7.833 7.833 7.698 0.135 RESID 75 (P): CB 31.456 31.456 31.028 0.428 RESID 79 (K): N 119.944 119.944 121.392 -1.448 RESID 79 (K): HA 3.940 3.940 4.519 -0.579 RESID 79 (K): CA 58.824 58.824 56.682 2.142 RESID 79 (K): CB 32.310 32.310 32.318 -0.008 RESID 79 (K): H 8.425 8.425 8.258 0.167 RESID 80 (V): N 116.231 116.231 118.830 -2.599 RESID 80 (V): HA 3.395 3.395 3.818 -0.423 RESID 80 (V): CA 64.913 64.913 65.180 -0.267 RESID 80 (V): CB 31.293 31.293 31.221 0.072 RESID 80 (V): H 6.338 6.338 8.232 -1.894 RESID 81 (V): N 118.082 118.082 115.634 2.448 RESID 81 (V): HA 3.185 3.185 3.590 -0.405 RESID 81 (V): CA 68.624 68.624 66.436 2.188 RESID 81 (V): CB 31.645 31.645 31.110 0.535 RESID 81 (V): H 7.362 7.362 7.451 -0.089 RESID 82 (E): N 117.196 117.196 119.033 -1.837 RESID 82 (E): HA 3.936 3.936 3.904 0.032 RESID 82 (E): CA 59.494 59.494 59.894 -0.400 RESID 82 (E): CB 29.451 29.451 29.203 0.247 RESID 82 (E): H 7.878 7.878 7.907 -0.029 RESID 83 (D): N 121.828 121.828 120.040 1.788 RESID 83 (D): HA 4.239 4.239 4.253 -0.014 RESID 83 (D): CA 57.279 57.279 56.408 0.871 RESID 83 (D): CB 38.149 38.149 39.176 -1.027 RESID 83 (D): H 8.156 8.156 7.520 0.636 RESID 84 (W): N 124.374 124.374 122.080 2.294 RESID 84 (W): HA 4.924 4.924 4.206 0.718 RESID 84 (W): CA 60.022 60.022 60.577 -0.555 RESID 84 (W): CB 29.810 29.810 29.736 0.074 RESID 84 (W): H 8.939 8.939 8.081 0.858 RESID 85 (L): N 117.918 117.918 117.312 0.606 RESID 85 (L): HA 3.760 3.760 4.030 -0.270 RESID 85 (L): CA 57.998 57.998 57.297 0.701 RESID 85 (L): CB 41.329 41.329 40.343 0.986 RESID 85 (L): H 8.723 8.723 7.998 0.725 RESID 86 (S): N 114.182 114.182 114.496 -0.314 RESID 86 (S): HA 4.187 4.187 4.142 0.045 RESID 86 (S): CA 61.997 61.997 61.862 0.135 RESID 86 (S): CB 62.984 62.984 63.252 -0.267 RESID 86 (S): H 8.067 8.067 8.032 0.035 RESID 87 (L): N 125.441 125.441 122.021 3.420 RESID 87 (L): HA 4.210 4.210 4.117 0.093 RESID 87 (L): CA 58.937 58.937 58.217 0.720 RESID 87 (L): CB 42.579 42.579 41.655 0.924 RESID 87 (L): H 8.300 8.300 8.209 0.091 RESID 88 (V): N 116.784 116.784 119.570 -2.786 RESID 88 (V): HA 3.066 3.066 3.761 -0.695 RESID 88 (V): CA 66.385 66.385 66.342 0.043 RESID 88 (V): CB 30.764 30.764 30.597 0.167 RESID 88 (V): H 8.468 8.468 7.966 0.502 RESID 89 (K): N 118.569 118.569 118.717 -0.148 RESID 89 (K): HA 4.025 4.025 4.359 -0.334 RESID 89 (K): CA 59.476 59.476 58.774 0.702 RESID 89 (K): CB 32.856 32.856 32.323 0.533 RESID 89 (K): H 7.652 7.652 8.550 -0.898 RESID 90 (A): N 119.043 119.043 121.612 -2.569 RESID 90 (A): HA 4.151 4.151 4.297 -0.146 RESID 90 (A): CA 55.045 55.045 54.029 1.016 RESID 90 (A): CB 18.454 18.454 19.660 -1.206 RESID 90 (A): H 7.616 7.616 7.936 -0.320 RESID 91 (K): N 117.654 117.654 120.462 -2.808 RESID 91 (K): HA 3.937 3.937 3.982 -0.045 RESID 91 (K): CA 57.754 57.754 59.052 -1.298 RESID 91 (K): CB 30.163 30.163 31.982 -1.819 RESID 91 (K): H 8.658 8.658 8.575 0.083 RESID 92 (F): N 113.471 113.471 118.529 -5.058 RESID 92 (F): HA 4.619 4.619 4.399 0.220 RESID 92 (F): CA 58.595 58.595 59.192 -0.597 RESID 92 (F): CB 37.684 37.684 38.979 -1.295 RESID 92 (F): H 7.472 7.472 8.420 -0.948 RESID 93 (C): N 117.138 117.138 118.402 -1.264 RESID 93 (C): HA 4.363 4.363 3.730 0.633 RESID 93 (C): CA 61.964 61.964 59.994 1.970 RESID 93 (C): CB 27.478 27.478 28.255 -0.777 RESID 93 (C): H 7.562 7.562 7.563 -0.001 RESID 94 (E): N 118.594 118.594 120.146 -1.552 RESID 94 (E): HA 4.127 4.127 4.280 -0.153 RESID 94 (E): CA 58.041 58.041 56.702 1.339 RESID 94 (E): CB 30.073 30.073 29.999 0.074 RESID 94 (E): H 8.236 8.236 8.402 -0.166 RESID 95 (A): N 121.081 121.081 123.080 -1.999 RESID 95 (A): HA 4.877 4.877 4.753 0.124 RESID 95 (A): CA 49.369 49.369 49.146 0.223 RESID 95 (A): CB 18.124 18.124 19.974 -1.850 RESID 95 (A): H 7.898 7.898 7.569 0.329 RESID 96 (P): HA 4.823 4.823 4.402 0.421 RESID 96 (P): CA 63.967 63.967 63.417 0.550 RESID 96 (P): CB 31.556 31.556 30.614 0.942 RESID 97 (G): N 113.478 113.478 113.261 0.217 RESID 97 (G): CA 45.699 45.699 45.698 0.001 RESID 97 (G): H 9.198 9.198 8.322 0.876 RESID 98 (S): N 115.643 115.643 115.192 0.451 RESID 98 (S): HA 4.560 4.560 4.278 0.282 RESID 98 (S): CA 58.923 58.923 59.323 -0.400 RESID 98 (S): CB 64.427 64.427 64.891 -0.464 RESID 98 (S): H 8.066 8.066 7.398 0.668 RESID 99 (C): N 115.484 115.484 117.373 -1.889 RESID 99 (C): HA 5.397 5.397 5.327 0.070 RESID 99 (C): CA 55.787 55.787 57.349 -1.562 RESID 99 (C): CB 29.985 29.985 32.147 -2.162 RESID 99 (C): H 7.532 7.532 8.031 -0.499 RESID 100 (V): N 128.065 128.065 118.848 9.217 RESID 100 (V): HA 4.308 4.308 4.404 -0.096 RESID 100 (V): CA 61.631 61.631 59.677 1.954 RESID 100 (V): CB 34.384 34.384 34.449 -0.065 RESID 100 (V): H 8.392 8.392 8.582 -0.190 RESID 101 (A): N 130.346 130.346 131.021 -0.675 RESID 101 (A): HA 5.760 5.760 4.801 0.960 RESID 101 (A): CA 50.101 50.101 50.871 -0.770 RESID 101 (A): CB 21.118 21.118 19.104 2.014 RESID 101 (A): H 8.882 8.882 8.504 0.378 RESID 102 (V): N 120.866 120.866 117.245 3.621 RESID 102 (V): HA 5.623 5.623 4.700 0.923 RESID 102 (V): CA 58.795 58.795 60.062 -1.266 RESID 102 (V): CB 35.140 35.140 35.939 -0.799 RESID 102 (V): H 9.359 9.359 9.070 0.289 RESID 103 (H): N 120.019 120.019 122.966 -2.947 RESID 103 (H): HA 4.783 4.783 4.695 0.088 RESID 103 (H): CA 55.292 55.292 57.137 -1.845 RESID 103 (H): CB 33.032 33.032 30.527 2.505 RESID 103 (H): H 8.749 8.749 8.508 0.241 RESID 104 (C): N 118.175 118.175 123.234 -5.059 RESID 104 (C): HA 4.697 4.697 4.825 -0.128 RESID 104 (C): CA 56.265 56.265 57.084 -0.820 RESID 104 (C): CB 33.179 33.179 30.933 2.246 RESID 104 (C): H 8.428 8.428 8.151 0.277 RESID 105 (V): N 125.962 125.962 123.685 2.277 RESID 105 (V): HA 4.219 4.219 4.023 0.196 RESID 105 (V): CA 66.483 66.483 65.544 0.939 RESID 105 (V): CB 32.383 32.383 31.870 0.512 RESID 105 (V): H 8.422 8.422 8.726 -0.304 RESID 106 (A): N 123.180 123.180 120.699 2.481 RESID 106 (A): HA 4.695 4.695 4.303 0.392 RESID 106 (A): CA 52.862 52.862 52.292 0.570 RESID 106 (A): CB 20.123 20.123 18.857 1.266 RESID 106 (A): H 9.997 9.997 8.227 1.770 RESID 107 (G): N 109.076 109.076 106.528 2.548 RESID 107 (G): CA 46.619 46.619 44.631 1.988 RESID 107 (G): H 8.019 8.019 7.798 0.221 RESID 108 (L): N 117.413 117.413 122.929 -5.516 RESID 108 (L): HA 4.464 4.464 3.775 0.689 RESID 108 (L): CA 55.782 55.782 55.155 0.627 RESID 108 (L): CB 45.820 45.820 41.643 4.177 RESID 108 (L): H 7.598 7.598 8.345 -0.747 RESID 109 (G): N 111.143 111.143 107.447 3.696 RESID 109 (G): CA 47.641 47.641 47.603 0.038 RESID 109 (G): H 10.576 10.576 8.703 1.873 RESID 110 (R): N 127.464 127.464 123.683 3.781 RESID 110 (R): HA 3.555 3.555 3.767 -0.212 RESID 110 (R): CA 60.426 60.426 58.448 1.978 RESID 110 (R): CB 32.183 32.183 28.847 3.336 RESID 110 (R): H 10.234 10.234 8.318 1.916 RESID 112 (P): HA 3.884 3.884 4.241 -0.357 RESID 112 (P): CA 66.532 66.532 65.572 0.960 RESID 112 (P): CB 30.909 30.909 31.373 -0.465 RESID 113 (V): N 116.720 116.720 117.747 -1.027 RESID 113 (V): HA 3.560 3.560 3.594 -0.034 RESID 113 (V): CA 66.730 66.730 65.825 0.905 RESID 113 (V): CB 30.523 30.523 30.535 -0.012 RESID 113 (V): H 8.340 8.340 8.116 0.224 RESID 114 (L): N 119.045 119.045 120.817 -1.772 RESID 114 (L): HA 3.658 3.658 4.313 -0.655 RESID 114 (L): CA 58.030 58.030 57.838 0.192 RESID 114 (L): CB 38.799 38.799 40.889 -2.090 RESID 114 (L): H 6.990 6.990 8.112 -1.122 RESID 115 (V): N 120.270 120.270 116.251 4.019 RESID 115 (V): HA 3.043 3.043 3.417 -0.374 RESID 115 (V): CA 67.509 67.509 66.162 1.347 RESID 115 (V): CB 30.787 30.787 31.215 -0.428 RESID 115 (V): H 7.188 7.188 7.662 -0.474 RESID 116 (A): N 121.280 121.280 123.029 -1.749 RESID 116 (A): HA 3.761 3.761 4.088 -0.327 RESID 116 (A): CA 55.857 55.857 55.195 0.662 RESID 116 (A): CB 17.868 17.868 18.575 -0.707 RESID 116 (A): H 8.649 8.649 8.617 0.032 RESID 117 (L): N 116.557 116.557 120.335 -3.778 RESID 117 (L): HA 3.768 3.768 3.909 -0.141 RESID 117 (L): CA 58.360 58.360 57.825 0.534 RESID 117 (L): CB 43.067 43.067 40.865 2.202 RESID 117 (L): H 8.048 8.048 7.521 0.527 RESID 118 (A): N 119.916 119.916 119.977 -0.061 RESID 118 (A): HA 4.069 4.069 3.557 0.512 RESID 118 (A): CA 55.364 55.364 54.324 1.040 RESID 118 (A): CB 18.627 18.627 17.378 1.250 RESID 118 (A): H 7.691 7.691 6.779 0.912 RESID 119 (L): N 116.962 116.962 120.028 -3.066 RESID 119 (L): HA 3.875 3.875 4.041 -0.166 RESID 119 (L): CA 58.425 58.425 57.597 0.828 RESID 119 (L): CB 39.785 39.785 41.772 -1.987 RESID 119 (L): H 7.988 7.988 7.559 0.429 RESID 120 (I): N 123.209 123.209 119.477 3.732 RESID 120 (I): HA 4.749 4.749 3.939 0.810 RESID 120 (I): CA 64.104 64.104 64.284 -0.180 RESID 120 (I): CB 39.242 39.242 37.580 1.662 RESID 120 (I): H 8.643 8.643 8.392 0.251 RESID 121 (E): N 121.219 121.219 118.386 2.833 RESID 121 (E): HA 4.508 4.508 4.051 0.457 RESID 121 (E): CA 59.139 59.139 58.920 0.219 RESID 121 (E): CB 29.233 29.233 29.053 0.180 RESID 121 (E): H 8.680 8.680 7.819 0.861 RESID 122 (S): N 114.306 114.306 112.780 1.526 RESID 122 (S): HA 4.783 4.783 4.367 0.416 RESID 122 (S): CA 58.581 58.581 60.924 -2.343 RESID 122 (S): CB 64.656 64.656 63.794 0.862 RESID 122 (S): H 7.834 7.834 8.040 -0.206 RESID 123 (G): N 108.666 108.666 109.031 -0.365 RESID 123 (G): CA 45.080 45.080 44.633 0.448 RESID 123 (G): H 7.902 7.902 7.701 0.201 RESID 124 (M): N 123.358 123.358 119.627 3.731 RESID 124 (M): HA 4.258 4.258 4.729 -0.471 RESID 124 (M): CA 56.698 56.698 53.167 3.531 RESID 124 (M): CB 34.104 34.104 35.805 -1.701 RESID 124 (M): H 7.970 7.970 7.509 0.461 RESID 125 (K): N 125.848 125.848 123.535 2.313 RESID 125 (K): HA 4.294 4.294 4.393 -0.099 RESID 125 (K): CA 56.909 56.909 55.489 1.420 RESID 125 (K): CB 32.737 32.737 32.334 0.403 RESID 125 (K): H 8.903 8.903 8.528 0.375 RESID 126 (Y): N 124.016 124.016 127.335 -3.319 RESID 126 (Y): HA 4.060 4.060 4.022 0.038 RESID 126 (Y): CA 61.734 61.734 62.478 -0.744 RESID 126 (Y): CB 37.942 37.942 38.121 -0.179 RESID 126 (Y): H 9.242 9.242 8.992 0.250 RESID 127 (E): N 119.702 119.702 118.201 1.501 RESID 127 (E): HA 3.393 3.393 3.236 0.157 RESID 127 (E): CA 60.215 60.215 60.037 0.178 RESID 127 (E): CB 28.985 28.985 28.564 0.421 RESID 127 (E): H 9.102 9.102 8.689 0.413 RESID 128 (D): N 118.661 118.661 119.222 -0.561 RESID 128 (D): HA 4.411 4.411 4.300 0.111 RESID 128 (D): CA 56.574 56.574 57.233 -0.659 RESID 128 (D): CB 40.106 40.106 40.060 0.046 RESID 128 (D): H 6.782 6.782 8.201 -1.419 RESID 129 (A): N 125.068 125.068 122.358 2.710 RESID 129 (A): HA 4.227 4.227 4.005 0.222 RESID 129 (A): CA 55.412 55.412 55.139 0.273 RESID 129 (A): CB 18.312 18.312 18.476 -0.164 RESID 129 (A): H 8.365 8.365 8.308 0.057 RESID 130 (I): N 115.533 115.533 119.304 -3.771 RESID 130 (I): HA 3.491 3.491 3.594 -0.103 RESID 130 (I): CA 64.116 64.116 62.700 1.416 RESID 130 (I): CB 36.786 36.786 36.489 0.297 RESID 130 (I): H 8.044 8.044 8.235 -0.191 RESID 131 (Q): N 118.503 118.503 117.798 0.705 RESID 131 (Q): HA 4.016 4.016 3.954 0.062 RESID 131 (Q): CA 58.791 58.791 59.143 -0.352 RESID 131 (Q): CB 28.439 28.439 28.445 -0.006 RESID 131 (Q): H 7.426 7.426 7.991 -0.565 RESID 132 (F): N 120.679 120.679 120.656 0.023 RESID 132 (F): HA 4.323 4.323 4.229 0.094 RESID 132 (F): CA 60.175 60.175 60.154 0.021 RESID 132 (F): CB 39.850 39.850 39.024 0.826 RESID 132 (F): H 8.416 8.416 7.455 0.961 RESID 133 (I): N 116.466 116.466 115.970 0.496 RESID 133 (I): HA 3.489 3.489 3.568 -0.079 RESID 133 (I): CA 63.997 63.997 64.146 -0.149 RESID 133 (I): CB 37.561 37.561 37.659 -0.098 RESID 133 (I): H 7.964 7.964 8.049 -0.085 RESID 134 (R): N 119.204 119.204 120.495 -1.291 RESID 134 (R): HA 4.322 4.322 4.460 -0.138 RESID 134 (R): CA 59.160 59.160 58.602 0.558 RESID 134 (R): CB 30.212 30.212 31.375 -1.163 RESID 134 (R): H 8.449 8.449 8.331 0.118 RESID 135 (Q): N 117.511 117.511 116.851 0.660 RESID 135 (Q): HA 4.037 4.037 4.183 -0.146 RESID 135 (Q): CA 58.337 58.337 57.799 0.538 RESID 135 (Q): CB 28.439 28.439 28.988 -0.548 RESID 135 (Q): H 7.829 7.829 7.833 -0.004 RESID 136 (K): N 116.364 116.364 117.756 -1.392 RESID 136 (K): HA 4.294 4.294 4.335 -0.041 RESID 136 (K): CA 56.209 56.209 56.111 0.098 RESID 136 (K): CB 32.979 32.979 32.145 0.834 RESID 136 (K): H 7.280 7.280 7.912 -0.632 RESID 139 (G): CA 44.845 44.845 45.550 -0.705 RESID 140 (A): N 121.841 121.841 127.731 -5.890 RESID 140 (A): HA 4.356 4.356 4.219 0.137 RESID 140 (A): CA 53.327 53.327 54.014 -0.687 RESID 140 (A): CB 19.574 19.574 19.682 -0.108 RESID 140 (A): H 7.553 7.553 7.997 -0.444 RESID 141 (I): N 113.228 113.228 117.217 -3.989 RESID 141 (I): HA 3.338 3.338 4.083 -0.745 RESID 141 (I): CA 65.889 65.889 59.796 6.093 RESID 141 (I): CB 34.188 34.188 38.456 -4.268 RESID 141 (I): H 8.744 8.744 8.172 0.572 RESID 142 (N): N 126.808 126.808 118.233 8.575 RESID 142 (N): HA 4.723 4.723 4.511 0.212 RESID 142 (N): CA 52.083 52.083 55.309 -3.226 RESID 142 (N): CB 37.930 37.930 38.714 -0.784 RESID 142 (N): H 8.538 8.538 8.121 0.417 RESID 144 (K): HA 4.167 4.167 3.893 0.274 RESID 145 (Q): N 120.931 120.931 117.642 3.289 RESID 145 (Q): HA 3.735 3.735 3.925 -0.190 RESID 145 (Q): CA 58.835 58.835 58.482 0.353 RESID 145 (Q): CB 27.803 27.803 27.688 0.115 RESID 145 (Q): H 8.737 8.737 8.546 0.191 RESID 146 (L): N 122.433 122.433 120.057 2.376 RESID 146 (L): HA 3.975 3.975 4.216 -0.241 RESID 146 (L): CA 59.013 59.013 58.311 0.702 RESID 146 (L): CB 41.796 41.796 42.062 -0.266 RESID 146 (L): H 8.917 8.917 7.888 1.029 RESID 147 (T): N 115.378 115.378 112.826 2.552 RESID 147 (T): HA 3.936 3.936 3.831 0.105 RESID 147 (T): CA 66.512 66.512 66.161 0.351 RESID 147 (T): CB 68.865 68.865 68.861 0.004 RESID 147 (T): H 7.948 7.948 7.791 0.157 RESID 148 (Y): N 120.402 120.402 123.900 -3.498 RESID 148 (Y): HA 4.082 4.082 4.083 -0.001 RESID 148 (Y): CA 61.195 61.195 61.586 -0.391 RESID 148 (Y): CB 37.977 37.977 38.285 -0.308 RESID 148 (Y): H 7.366 7.366 8.532 -1.166 RESID 149 (L): N 119.957 119.957 118.805 1.152 RESID 149 (L): HA 3.728 3.728 3.494 0.234 RESID 149 (L): CA 57.541 57.541 56.578 0.963 RESID 149 (L): CB 42.563 42.563 40.625 1.938 RESID 149 (L): H 7.968 7.968 7.520 0.448 RESID 150 (E): N 120.132 120.132 117.821 2.311 RESID 150 (E): HA 2.383 2.383 3.553 -1.170 RESID 150 (E): CA 58.462 58.462 58.590 -0.128 RESID 150 (E): CB 29.581 29.581 29.588 -0.007 RESID 150 (E): H 8.305 8.305 7.279 1.026 RESID 151 (K): N 114.600 114.600 116.030 -1.430 RESID 151 (K): HA 4.071 4.071 4.131 -0.060 RESID 151 (K): CA 55.632 55.632 56.687 -1.055 RESID 151 (K): CB 32.947 32.947 33.622 -0.675 RESID 151 (K): H 7.106 7.106 7.377 -0.271 RESID 152 (Y): N 123.664 123.664 121.409 2.255 RESID 152 (Y): HA 3.775 3.775 4.195 -0.420 RESID 152 (Y): CA 59.659 59.659 59.059 0.599 RESID 152 (Y): CB 38.245 38.245 39.000 -0.755 RESID 152 (Y): H 7.187 7.187 7.639 -0.452 RESID 153 (R): N 130.321 130.321 125.393 4.928 RESID 153 (R): HA 4.765 4.765 4.490 0.275 RESID 153 (R): CA 51.513 51.513 51.736 -0.223 RESID 153 (R): CB 30.180 30.180 32.033 -1.853 RESID 153 (R): H 7.760 7.760 7.654 0.106 RESID 154 (P): HA 4.640 4.640 4.723 -0.083 RESID 154 (P): CA 62.055 62.055 62.617 -0.562 RESID 154 (P): CB 33.603 33.603 32.193 1.410 RESID 155 (K): N 122.066 122.066 122.365 -0.299 RESID 155 (K): HA 4.438 4.438 4.103 0.335 RESID 155 (K): CA 55.923 55.923 56.642 -0.719 RESID 155 (K): CB 33.443 33.443 32.238 1.205 RESID 155 (K): H 9.586 9.586 8.340 1.246 RESID 156 (Q): N 117.702 117.702 113.742 3.960 RESID 156 (Q): HA 4.366 4.366 3.744 0.622 RESID 156 (Q): CA 56.549 56.549 56.679 -0.130 RESID 156 (Q): CB 26.728 26.728 25.339 1.389 RESID 156 (Q): H 8.334 8.334 7.864 0.470 RESID 157 (R): N 117.466 117.466 117.464 0.002 RESID 157 (R): HA 4.155 4.155 4.115 0.040 RESID 157 (R): CA 58.022 58.022 58.076 -0.054 RESID 157 (R): CB 30.769 30.769 31.154 -0.385 RESID 157 (R): H 8.983 8.983 7.828 1.155 RESID 158 (L): N 117.973 117.973 121.044 -3.071 RESID 158 (L): HA 4.629 4.629 4.534 0.095 RESID 158 (L): CA 53.469 53.469 54.746 -1.278 RESID 158 (L): CB 41.505 41.505 41.641 -0.136 RESID 158 (L): H 8.123 8.123 7.889 0.234 RESID 161 (K): HA 4.113 4.113 4.576 -0.463 RESID 161 (K): CA 56.487 56.487 55.273 1.214 RESID 161 (K): CB 33.174 33.174 34.144 -0.970 RESID 161 (K): H 7.856 7.856 8.140 -0.284 N HA C CA CB H RESID 8 (A): -0.384 -0.245 ----- 1.032 -0.926 0.147 RESID 9 (P): ----- 0.410 ----- 0.299 -0.258 ----- RESID 10 (V): -0.754 -0.053 ----- -0.596 -0.028 0.093 RESID 11 (E): 0.443 0.061 ----- -0.360 0.717 -0.122 RESID 12 (V): -0.845 -0.253 ----- 1.434 1.211 0.414 RESID 13 (S): -1.949 0.449 ----- -1.897 1.379 0.302 RESID 14 (Y): -3.536 0.004 ----- 0.543 1.700 -0.601 RESID 15 (K): 6.569 -0.462 ----- -0.037 -2.115 0.830 RESID 16 (H): 4.696 -0.337 ----- 1.365 0.388 0.570 RESID 17 (M): 5.543 -2.518 ----- -0.580 -0.879 0.712 RESID 18 (R): 0.289 -0.540 ----- 0.267 0.394 -2.728 RESID 19 (F): -1.830 0.540 ----- 0.394 0.521 -0.224 RESID 20 (L): 1.900 -0.118 ----- -1.498 2.036 -0.844 RESID 21 (I): 3.827 -0.128 ----- 1.530 0.692 -0.004 RESID 25 (P): ----- -0.079 ----- -1.150 -0.064 ----- RESID 26 (T): 20.251 ----- ----- ----- ----- -1.329 RESID 28 (A): ----- 0.129 ----- 0.148 -0.575 ----- RESID 29 (T): -6.264 0.545 ----- -0.799 -0.144 -0.262 RESID 30 (L): 3.530 0.042 ----- 0.550 1.288 -0.850 RESID 31 (S): -3.278 ----- ----- ----- ----- -1.447 RESID 32 (T): 0.793 0.017 ----- -0.758 0.359 -0.714 RESID 33 (F): 1.814 0.257 ----- 0.861 1.444 -0.184 RESID 34 (I): -1.034 0.411 ----- 1.804 -5.761 -0.057 RESID 35 (E): 0.264 0.015 ----- 0.121 0.369 -0.083 RESID 36 (D): 0.599 0.044 ----- 0.597 -0.709 0.128 RESID 37 (L): 2.857 -0.541 ----- 0.719 -1.285 0.460 RESID 38 (K): -1.889 -0.022 ----- -0.036 -0.492 0.420 RESID 39 (K): 4.267 0.023 ----- 0.668 0.240 -0.071 RESID 40 (Y): -5.156 0.028 ----- -0.058 1.455 -0.370 RESID 41 (G): 5.286 ----- ----- 1.649 ----- 0.532 RESID 42 (A): 0.800 0.089 ----- 0.305 -1.244 0.226 RESID 43 (T): -5.394 0.064 ----- -0.415 0.902 -0.309 RESID 44 (T): 0.955 0.152 ----- 0.085 -0.050 -0.042 RESID 45 (V): 2.750 0.261 ----- -0.508 2.255 0.250 RESID 46 (V): 5.998 0.023 ----- -0.604 2.176 0.350 RESID 47 (R): 10.424 0.294 ----- -1.212 0.745 1.140 RESID 49 (C): ----- -0.889 ----- -1.740 12.227 ----- RESID 50 (E): -6.548 -0.207 ----- 0.406 1.079 0.133 RESID 51 (V): 5.316 -0.630 ----- 1.008 -0.382 0.763 RESID 52 (T): 4.520 0.244 ----- -0.090 0.110 0.784 RESID 53 (Y): -1.984 -0.018 ----- -0.550 0.016 -0.370 RESID 54 (D): -1.624 -0.150 ----- -0.937 -1.223 0.660 RESID 55 (K): -2.102 0.168 ----- -0.043 1.244 0.134 RESID 56 (T): 1.533 -0.390 ----- 5.389 -1.394 0.310 RESID 57 (P): ----- -0.234 ----- 0.325 0.210 ----- RESID 58 (L): -0.499 -0.111 ----- 1.723 0.049 -0.973 RESID 59 (E): -0.308 0.327 ----- 0.057 0.074 -1.001 RESID 60 (K): 1.022 -0.127 ----- 1.095 0.049 0.459 RESID 61 (D): 1.536 0.271 ----- -0.237 1.132 -0.357 RESID 62 (G): -2.070 ----- ----- 0.109 ----- 0.199 RESID 63 (I): 3.621 0.247 ----- -0.633 -1.054 0.039 RESID 64 (T): 0.880 -0.036 ----- 0.545 1.327 -0.592 RESID 65 (V): 1.593 0.879 ----- -0.897 0.816 0.382 RESID 66 (V): 0.169 0.015 ----- 0.572 2.400 1.172 RESID 67 (D): 2.681 0.616 ----- 2.415 1.850 0.979 RESID 68 (W): 4.429 0.727 ----- -2.412 -1.970 0.928 RESID 69 (P): ----- -0.611 ----- -0.132 1.153 ----- RESID 70 (F): -5.783 0.305 ----- -1.241 0.477 -1.333 RESID 71 (D): 1.301 -0.565 ----- 0.987 0.975 0.198 RESID 73 (G): ----- ----- ----- ----- ----- 0.744 RESID 74 (A): 0.440 0.617 ----- -2.107 2.448 0.135 RESID 75 (P): ----- ----- ----- ----- 0.428 ----- RESID 79 (K): -1.448 -0.579 ----- 2.142 -0.008 0.167 RESID 80 (V): -2.599 -0.423 ----- -0.267 0.072 -1.894 RESID 81 (V): 2.448 -0.405 ----- 2.188 0.535 -0.089 RESID 82 (E): -1.837 0.032 ----- -0.400 0.247 -0.029 RESID 83 (D): 1.788 -0.014 ----- 0.871 -1.027 0.636 RESID 84 (W): 2.294 0.718 ----- -0.555 0.074 0.858 RESID 85 (L): 0.606 -0.270 ----- 0.701 0.986 0.725 RESID 86 (S): -0.314 0.045 ----- 0.135 -0.267 0.035 RESID 87 (L): 3.420 0.093 ----- 0.720 0.924 0.091 RESID 88 (V): -2.786 -0.695 ----- 0.043 0.167 0.502 RESID 89 (K): -0.148 -0.334 ----- 0.702 0.533 -0.898 RESID 90 (A): -2.569 -0.146 ----- 1.016 -1.206 -0.320 RESID 91 (K): -2.808 -0.045 ----- -1.298 -1.819 0.083 RESID 92 (F): -5.058 0.220 ----- -0.597 -1.295 -0.948 RESID 93 (C): -1.264 0.633 ----- 1.970 -0.777 -0.001 RESID 94 (E): -1.552 -0.153 ----- 1.339 0.074 -0.166 RESID 95 (A): -1.999 0.124 ----- 0.223 -1.850 0.329 RESID 96 (P): ----- 0.421 ----- 0.550 0.942 ----- RESID 97 (G): 0.217 ----- ----- 0.001 ----- 0.876 RESID 98 (S): 0.451 0.282 ----- -0.400 -0.464 0.668 RESID 99 (C): -1.889 0.070 ----- -1.562 -2.162 -0.499 RESID 100 (V): 9.217 -0.096 ----- 1.954 -0.065 -0.190 RESID 101 (A): -0.675 0.960 ----- -0.770 2.014 0.378 RESID 102 (V): 3.621 0.923 ----- -1.266 -0.799 0.289 RESID 103 (H): -2.947 0.088 ----- -1.845 2.505 0.241 RESID 104 (C): -5.059 -0.128 ----- -0.820 2.246 0.277 RESID 105 (V): 2.277 0.196 ----- 0.939 0.512 -0.304 RESID 106 (A): 2.481 0.392 ----- 0.570 1.266 1.770 RESID 107 (G): 2.548 ----- ----- 1.988 ----- 0.221 RESID 108 (L): -5.516 0.689 ----- 0.627 4.177 -0.747 RESID 109 (G): 3.696 ----- ----- 0.038 ----- 1.873 RESID 110 (R): 3.781 -0.212 ----- 1.978 3.336 1.916 RESID 112 (P): ----- -0.357 ----- 0.960 -0.465 ----- RESID 113 (V): -1.027 -0.034 ----- 0.905 -0.012 0.224 RESID 114 (L): -1.772 -0.655 ----- 0.192 -2.090 -1.122 RESID 115 (V): 4.019 -0.374 ----- 1.347 -0.428 -0.474 RESID 116 (A): -1.749 -0.327 ----- 0.662 -0.707 0.032 RESID 117 (L): -3.778 -0.141 ----- 0.534 2.202 0.527 RESID 118 (A): -0.061 0.512 ----- 1.040 1.250 0.912 RESID 119 (L): -3.066 -0.166 ----- 0.828 -1.987 0.429 RESID 120 (I): 3.732 0.810 ----- -0.180 1.662 0.251 RESID 121 (E): 2.833 0.457 ----- 0.219 0.180 0.861 RESID 122 (S): 1.526 0.416 ----- -2.343 0.862 -0.206 RESID 123 (G): -0.365 ----- ----- 0.448 ----- 0.201 RESID 124 (M): 3.731 -0.471 ----- 3.531 -1.701 0.461 RESID 125 (K): 2.313 -0.099 ----- 1.420 0.403 0.375 RESID 126 (Y): -3.319 0.038 ----- -0.744 -0.179 0.250 RESID 127 (E): 1.501 0.157 ----- 0.178 0.421 0.413 RESID 128 (D): -0.561 0.111 ----- -0.659 0.046 -1.419 RESID 129 (A): 2.710 0.222 ----- 0.273 -0.164 0.057 RESID 130 (I): -3.771 -0.103 ----- 1.416 0.297 -0.191 RESID 131 (Q): 0.705 0.062 ----- -0.352 -0.006 -0.565 RESID 132 (F): 0.023 0.094 ----- 0.021 0.826 0.961 RESID 133 (I): 0.496 -0.079 ----- -0.149 -0.098 -0.085 RESID 134 (R): -1.291 -0.138 ----- 0.558 -1.163 0.118 RESID 135 (Q): 0.660 -0.146 ----- 0.538 -0.548 -0.004 RESID 136 (K): -1.392 -0.041 ----- 0.098 0.834 -0.632 RESID 139 (G): ----- ----- ----- -0.705 ----- ----- RESID 140 (A): -5.890 0.137 ----- -0.687 -0.108 -0.444 RESID 141 (I): -3.989 -0.745 ----- 6.093 -4.268 0.572 RESID 142 (N): 8.575 0.212 ----- -3.226 -0.784 0.417 RESID 144 (K): ----- 0.274 ----- ----- ----- ----- RESID 145 (Q): 3.289 -0.190 ----- 0.353 0.115 0.191 RESID 146 (L): 2.376 -0.241 ----- 0.702 -0.266 1.029 RESID 147 (T): 2.552 0.105 ----- 0.351 0.004 0.157 RESID 148 (Y): -3.498 -0.001 ----- -0.391 -0.308 -1.166 RESID 149 (L): 1.152 0.234 ----- 0.963 1.938 0.448 RESID 150 (E): 2.311 -1.170 ----- -0.128 -0.007 1.026 RESID 151 (K): -1.430 -0.060 ----- -1.055 -0.675 -0.271 RESID 152 (Y): 2.255 -0.420 ----- 0.599 -0.755 -0.452 RESID 153 (R): 4.928 0.275 ----- -0.223 -1.853 0.106 RESID 154 (P): ----- -0.083 ----- -0.562 1.410 ----- RESID 155 (K): -0.299 0.335 ----- -0.719 1.205 1.246 RESID 156 (Q): 3.960 0.622 ----- -0.130 1.389 0.470 RESID 157 (R): 0.002 0.040 ----- -0.054 -0.385 1.155 RESID 158 (L): -3.071 0.095 ----- -1.278 -0.136 0.234 RESID 161 (K): ----- -0.463 ----- 1.214 -0.970 -0.284 DATA CS_STAT_INFO N RMS: 3.724 ppm Count: 125 Average Difference: -0.587 +/- 3.692 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 145 Average Difference: -0.047 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 135 Average Difference: -0.222 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.719 ppm Count: 129 Average Difference: -0.242 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 127 Average Difference: -0.090 +/- 0.711 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.434 -0.087 RESID 7 (P): CA 62.538 62.538 62.755 -0.217 RESID 7 (P): CB 31.792 31.792 32.717 -0.925 RESID 8 (A): N 126.708 126.708 127.044 -0.336 RESID 8 (A): HA 4.611 4.611 4.877 -0.266 RESID 8 (A): CA 50.308 50.308 49.417 0.891 RESID 8 (A): CB 18.205 18.205 19.339 -1.134 RESID 8 (A): H 8.399 8.399 8.288 0.111 RESID 9 (P): HA 4.651 4.651 4.220 0.431 RESID 9 (P): CA 62.583 62.583 62.171 0.412 RESID 9 (P): CB 32.511 32.511 32.586 -0.075 RESID 10 (V): N 118.581 118.581 119.686 -1.105 RESID 10 (V): HA 4.301 4.301 4.329 -0.028 RESID 10 (V): CA 60.833 60.833 61.079 -0.246 RESID 10 (V): CB 34.677 34.677 34.165 0.512 RESID 10 (V): H 8.025 8.025 7.915 0.110 RESID 11 (E): N 129.673 129.673 129.372 0.301 RESID 11 (E): HA 5.085 5.085 5.005 0.080 RESID 11 (E): CA 54.747 54.747 55.103 -0.356 RESID 11 (E): CB 32.129 32.129 31.107 1.022 RESID 11 (E): H 8.723 8.723 8.820 -0.097 RESID 12 (V): N 127.093 127.093 127.848 -0.755 RESID 12 (V): HA 4.283 4.283 4.508 -0.225 RESID 12 (V): CA 61.596 61.596 60.132 1.464 RESID 12 (V): CB 34.546 34.546 33.343 1.203 RESID 12 (V): H 9.247 9.247 8.911 0.336 RESID 13 (S): N 123.385 123.385 125.515 -2.130 RESID 13 (S): HA 5.302 5.302 4.811 0.491 RESID 13 (S): CA 56.409 56.409 58.286 -1.877 RESID 13 (S): CB 64.981 64.981 63.380 1.601 RESID 13 (S): H 9.001 9.001 8.718 0.283 RESID 14 (Y): N 124.413 124.413 127.937 -3.524 RESID 14 (Y): HA 4.537 4.537 4.555 -0.018 RESID 14 (Y): CA 58.233 58.233 57.686 0.547 RESID 14 (Y): CB 41.579 41.579 39.793 1.786 RESID 14 (Y): H 8.347 8.347 8.777 -0.430 RESID 15 (K): N 125.130 125.130 120.217 4.913 RESID 15 (K): HA 3.399 3.399 3.979 -0.580 RESID 15 (K): CA 58.374 58.374 58.644 -0.270 RESID 15 (K): CB 29.894 29.894 32.281 -2.387 RESID 15 (K): H 8.820 8.820 8.402 0.418 RESID 16 (H): N 121.278 121.278 118.236 3.042 RESID 16 (H): HA 4.450 4.450 4.731 -0.281 RESID 16 (H): CA 56.738 56.738 55.298 1.440 RESID 16 (H): CB 30.229 30.229 29.881 0.347 RESID 16 (H): H 8.784 8.784 8.142 0.642 RESID 17 (M): N 120.113 120.113 115.125 4.988 RESID 17 (M): HA 2.326 2.326 4.742 -2.416 RESID 17 (M): CA 54.714 54.714 55.246 -0.532 RESID 17 (M): CB 34.848 34.848 35.309 -0.461 RESID 17 (M): H 8.106 8.106 7.375 0.731 RESID 18 (R): N 121.252 121.252 120.717 0.535 RESID 18 (R): HA 4.839 4.839 5.315 -0.476 RESID 18 (R): CA 56.794 56.794 56.426 0.368 RESID 18 (R): CB 33.816 33.816 33.460 0.356 RESID 18 (R): H 5.904 5.904 8.546 -2.642 RESID 19 (F): N 121.195 121.195 122.709 -1.514 RESID 19 (F): HA 6.000 6.000 5.369 0.631 RESID 19 (F): CA 55.618 55.618 55.134 0.484 RESID 19 (F): CB 43.616 43.616 43.222 0.394 RESID 19 (F): H 9.178 9.178 9.364 -0.186 RESID 20 (L): N 123.804 123.804 121.866 1.938 RESID 20 (L): HA 5.110 5.110 5.141 -0.031 RESID 20 (L): CA 52.568 52.568 54.018 -1.450 RESID 20 (L): CB 46.883 46.883 44.619 2.264 RESID 20 (L): H 8.601 8.601 9.357 -0.756 RESID 21 (I): N 126.661 126.661 123.591 3.070 RESID 21 (I): HA 5.131 5.131 5.332 -0.201 RESID 21 (I): CA 60.828 60.828 59.245 1.583 RESID 21 (I): CB 38.209 38.209 37.246 0.963 RESID 21 (I): H 9.323 9.323 9.184 0.139 RESID 25 (P): HA 4.329 4.329 4.551 -0.222 RESID 25 (P): CA 61.818 61.818 63.364 -1.546 RESID 25 (P): CB 32.524 32.524 31.883 0.641 RESID 26 (T): N 131.812 131.812 115.168 16.644 RESID 26 (T): H 6.781 6.781 7.651 -0.870 RESID 28 (A): HA 4.344 4.344 4.281 0.063 RESID 28 (A): CA 54.021 54.021 53.904 0.117 RESID 28 (A): CB 19.183 19.183 18.477 0.706 RESID 29 (T): N 104.375 104.375 106.606 -2.231 RESID 29 (T): HA 4.847 4.847 4.463 0.384 RESID 29 (T): CA 60.370 60.370 61.218 -0.848 RESID 29 (T): CB 69.135 69.135 68.935 0.200 RESID 29 (T): H 7.642 7.642 7.572 0.070 RESID 30 (L): N 124.383 124.383 123.138 1.245 RESID 30 (L): HA 4.013 4.013 4.320 -0.307 RESID 30 (L): CA 57.711 57.711 56.541 1.170 RESID 30 (L): CB 42.354 42.354 41.840 0.514 RESID 30 (L): H 7.356 7.356 7.328 0.028 RESID 31 (S): N 111.792 111.792 113.661 -1.869 RESID 31 (S): H 6.915 6.915 8.469 -1.554 RESID 32 (T): N 116.374 116.374 119.160 -2.786 RESID 32 (T): HA 4.109 4.109 4.222 -0.113 RESID 32 (T): CA 65.142 65.142 65.742 -0.600 RESID 32 (T): CB 68.628 68.628 69.123 -0.495 RESID 32 (T): H 7.589 7.589 7.403 0.186 RESID 33 (F): N 124.790 124.790 123.262 1.528 RESID 33 (F): HA 4.475 4.475 4.355 0.120 RESID 33 (F): CA 61.050 61.050 60.702 0.348 RESID 33 (F): CB 39.839 39.839 38.786 1.052 RESID 33 (F): H 7.644 7.644 8.918 -1.274 RESID 34 (I): N 117.776 117.776 116.167 1.609 RESID 34 (I): HA 3.347 3.347 2.940 0.407 RESID 34 (I): CA 67.022 67.022 63.678 3.344 RESID 34 (I): CB 31.646 31.646 36.530 -4.884 RESID 34 (I): H 8.535 8.535 7.552 0.983 RESID 35 (E): N 119.202 119.202 119.580 -0.378 RESID 35 (E): HA 3.927 3.927 3.913 0.014 RESID 35 (E): CA 59.746 59.746 59.626 0.120 RESID 35 (E): CB 29.375 29.375 29.091 0.284 RESID 35 (E): H 7.512 7.512 7.810 -0.298 RESID 36 (D): N 121.117 121.117 120.404 0.713 RESID 36 (D): HA 4.554 4.554 4.463 0.091 RESID 36 (D): CA 57.938 57.938 57.205 0.733 RESID 36 (D): CB 40.119 40.119 40.339 -0.220 RESID 36 (D): H 8.049 8.049 8.391 -0.342 RESID 37 (L): N 119.257 119.257 116.463 2.794 RESID 37 (L): HA 3.753 3.753 4.153 -0.400 RESID 37 (L): CA 58.503 58.503 57.823 0.680 RESID 37 (L): CB 39.960 39.960 40.756 -0.796 RESID 37 (L): H 8.016 8.016 7.605 0.411 RESID 38 (K): N 117.743 117.743 120.003 -2.260 RESID 38 (K): HA 4.098 4.098 4.078 0.020 RESID 38 (K): CA 59.304 59.304 59.446 -0.142 RESID 38 (K): CB 32.268 32.268 32.691 -0.423 RESID 38 (K): H 8.336 8.336 7.840 0.496 RESID 39 (K): N 122.164 122.164 118.065 4.099 RESID 39 (K): HA 4.156 4.156 4.065 0.091 RESID 39 (K): CA 59.433 59.433 58.855 0.578 RESID 39 (K): CB 32.411 32.411 32.139 0.272 RESID 39 (K): H 8.113 8.113 8.214 -0.101 RESID 40 (Y): N 114.347 114.347 118.699 -4.352 RESID 40 (Y): HA 4.395 4.395 4.297 0.098 RESID 40 (Y): CA 59.650 59.650 59.611 0.039 RESID 40 (Y): CB 39.696 39.696 38.313 1.383 RESID 40 (Y): H 7.626 7.626 7.859 -0.233 RESID 41 (G): N 109.921 109.921 105.031 4.890 RESID 41 (G): CA 46.766 46.766 45.060 1.706 RESID 41 (G): H 7.878 7.878 7.367 0.511 RESID 42 (A): N 123.757 123.757 122.879 0.878 RESID 42 (A): HA 5.158 5.158 4.971 0.187 RESID 42 (A): CA 51.138 51.138 50.782 0.356 RESID 42 (A): CB 19.909 19.909 20.643 -0.734 RESID 42 (A): H 8.544 8.544 8.219 0.325 RESID 43 (T): N 109.574 109.574 114.472 -4.898 RESID 43 (T): HA 4.479 4.479 4.450 0.029 RESID 43 (T): CA 61.144 61.144 61.194 -0.050 RESID 43 (T): CB 69.180 69.180 68.026 1.154 RESID 43 (T): H 7.969 7.969 8.697 -0.728 RESID 44 (T): N 118.101 118.101 116.040 2.061 RESID 44 (T): HA 5.226 5.226 5.110 0.116 RESID 44 (T): CA 62.061 62.061 60.645 1.416 RESID 44 (T): CB 72.595 72.595 72.486 0.110 RESID 44 (T): H 7.458 7.458 7.314 0.144 RESID 45 (V): N 127.571 127.571 123.002 4.569 RESID 45 (V): HA 4.702 4.702 4.354 0.348 RESID 45 (V): CA 60.504 60.504 60.851 -0.347 RESID 45 (V): CB 35.182 35.182 33.581 1.601 RESID 45 (V): H 9.398 9.398 9.021 0.377 RESID 46 (V): N 129.011 129.011 122.185 6.826 RESID 46 (V): HA 4.330 4.330 4.059 0.271 RESID 46 (V): CA 61.517 61.517 62.123 -0.606 RESID 46 (V): CB 32.232 32.232 29.173 3.059 RESID 46 (V): H 9.342 9.342 9.038 0.304 RESID 47 (R): N 129.852 129.852 120.142 9.710 RESID 47 (R): HA 4.295 4.295 4.192 0.103 RESID 47 (R): CA 56.019 56.019 56.978 -0.959 RESID 47 (R): CB 30.817 30.817 30.182 0.635 RESID 47 (R): H 9.037 9.037 8.230 0.807 RESID 49 (C): HA 3.934 3.934 4.762 -0.828 RESID 49 (C): CA 55.688 55.688 57.306 -1.618 RESID 49 (C): CB 41.121 41.121 29.258 11.863 RESID 50 (E): N 114.931 114.931 121.880 -6.949 RESID 50 (E): HA 4.086 4.086 4.363 -0.277 RESID 50 (E): CA 56.300 56.300 56.414 -0.114 RESID 50 (E): CB 29.445 29.445 27.335 2.110 RESID 50 (E): H 8.669 8.669 8.756 -0.087 RESID 51 (V): N 122.453 122.453 116.673 5.780 RESID 51 (V): HA 3.421 3.421 4.165 -0.744 RESID 51 (V): CA 64.120 64.120 63.225 0.895 RESID 51 (V): CB 32.030 32.030 32.441 -0.411 RESID 51 (V): H 8.356 8.356 7.904 0.452 RESID 52 (T): N 118.382 118.382 114.058 4.324 RESID 52 (T): HA 4.525 4.525 4.574 -0.049 RESID 52 (T): CA 61.197 61.197 61.525 -0.328 RESID 52 (T): CB 69.429 69.429 68.845 0.584 RESID 52 (T): H 8.936 8.936 8.193 0.743 RESID 53 (Y): N 116.747 116.747 119.769 -3.022 RESID 53 (Y): HA 4.762 4.762 4.832 -0.070 RESID 53 (Y): CA 55.653 55.653 57.203 -1.550 RESID 53 (Y): CB 39.833 39.833 40.449 -0.616 RESID 53 (Y): H 7.040 7.040 7.849 -0.809 RESID 54 (D): N 123.720 123.720 123.479 0.241 RESID 54 (D): HA 4.508 4.508 4.383 0.125 RESID 54 (D): CA 53.571 53.571 53.337 0.233 RESID 54 (D): CB 41.364 41.364 41.920 -0.556 RESID 54 (D): H 9.280 9.280 8.212 1.068 RESID 55 (K): N 121.455 121.455 123.160 -1.705 RESID 55 (K): HA 4.519 4.519 3.839 0.680 RESID 55 (K): CA 56.944 56.944 56.826 0.118 RESID 55 (K): CB 32.940 32.940 31.906 1.034 RESID 55 (K): H 8.497 8.497 8.237 0.260 RESID 56 (T): N 120.743 120.743 118.767 1.976 RESID 56 (T): HA 4.120 4.120 4.596 -0.476 RESID 56 (T): CA 68.652 68.652 63.191 5.461 RESID 56 (T): CB 66.508 66.508 68.166 -1.658 RESID 56 (T): H 8.701 8.701 8.522 0.179 RESID 57 (P): HA 4.291 4.291 4.420 -0.129 RESID 57 (P): CA 65.833 65.833 65.650 0.183 RESID 57 (P): CB 31.390 31.390 31.493 -0.103 RESID 58 (L): N 116.313 116.313 118.076 -1.763 RESID 58 (L): HA 4.054 4.054 3.935 0.119 RESID 58 (L): CA 59.142 59.142 57.643 1.499 RESID 58 (L): CB 40.354 40.354 39.846 0.508 RESID 58 (L): H 7.170 7.170 8.414 -1.244 RESID 59 (E): N 120.470 120.470 119.587 0.883 RESID 59 (E): HA 4.391 4.391 4.053 0.338 RESID 59 (E): CA 59.104 59.104 59.286 -0.182 RESID 59 (E): CB 29.326 29.326 29.417 -0.091 RESID 59 (E): H 7.794 7.794 8.645 -0.851 RESID 60 (K): N 119.911 119.911 118.846 1.065 RESID 60 (K): HA 4.108 4.108 4.239 -0.131 RESID 60 (K): CA 58.555 58.555 57.463 1.092 RESID 60 (K): CB 32.063 32.063 32.095 -0.032 RESID 60 (K): H 8.246 8.246 7.819 0.427 RESID 61 (D): N 119.142 119.142 117.452 1.690 RESID 61 (D): HA 4.970 4.970 4.678 0.292 RESID 61 (D): CA 53.779 53.779 54.520 -0.741 RESID 61 (D): CB 41.887 41.887 40.959 0.928 RESID 61 (D): H 7.235 7.235 7.608 -0.373 RESID 62 (G): N 105.820 105.820 107.870 -2.050 RESID 62 (G): CA 46.042 46.042 45.906 0.136 RESID 62 (G): H 7.742 7.742 7.530 0.212 RESID 63 (I): N 123.074 123.074 119.876 3.198 RESID 63 (I): HA 4.338 4.338 4.115 0.223 RESID 63 (I): CA 59.530 59.530 60.200 -0.670 RESID 63 (I): CB 38.518 38.518 39.442 -0.924 RESID 63 (I): H 7.870 7.870 7.750 0.120 RESID 64 (T): N 123.510 123.510 122.928 0.582 RESID 64 (T): HA 4.316 4.316 4.244 0.072 RESID 64 (T): CA 63.015 63.015 62.854 0.161 RESID 64 (T): CB 70.376 70.376 69.112 1.264 RESID 64 (T): H 8.200 8.200 8.748 -0.548 RESID 65 (V): N 128.299 128.299 127.079 1.220 RESID 65 (V): HA 5.048 5.048 4.085 0.963 RESID 65 (V): CA 61.047 61.047 62.293 -1.246 RESID 65 (V): CB 33.117 33.117 32.552 0.565 RESID 65 (V): H 8.919 8.919 8.594 0.325 RESID 66 (V): N 129.962 129.962 129.565 0.397 RESID 66 (V): HA 3.927 3.927 4.096 -0.169 RESID 66 (V): CA 60.683 60.683 60.153 0.530 RESID 66 (V): CB 33.620 33.620 31.065 2.555 RESID 66 (V): H 9.145 9.145 8.179 0.966 RESID 67 (D): N 126.437 126.437 124.510 1.927 RESID 67 (D): HA 5.319 5.319 4.829 0.490 RESID 67 (D): CA 54.170 54.170 52.402 1.768 RESID 67 (D): CB 43.071 43.071 41.197 1.874 RESID 67 (D): H 8.099 8.099 7.984 0.115 RESID 68 (W): N 125.863 125.863 122.914 2.949 RESID 68 (W): HA 5.540 5.540 5.111 0.429 RESID 68 (W): CA 51.631 51.631 52.964 -1.333 RESID 68 (W): CB 30.303 30.303 30.640 -0.337 RESID 68 (W): H 8.305 8.305 7.917 0.388 RESID 69 (P): HA 3.985 3.985 4.522 -0.537 RESID 69 (P): CA 62.943 62.943 63.314 -0.371 RESID 69 (P): CB 31.544 31.544 31.648 -0.104 RESID 70 (F): N 113.153 113.153 119.484 -6.331 RESID 70 (F): HA 4.760 4.760 4.251 0.509 RESID 70 (F): CA 56.067 56.067 60.437 -4.370 RESID 70 (F): CB 39.334 39.334 38.998 0.336 RESID 70 (F): H 7.237 7.237 8.035 -0.798 RESID 71 (D): N 120.632 120.632 120.659 -0.027 RESID 71 (D): HA 4.282 4.282 4.509 -0.227 RESID 71 (D): CA 55.907 55.907 56.441 -0.534 RESID 71 (D): CB 41.099 41.099 41.699 -0.600 RESID 71 (D): H 8.514 8.514 7.591 0.923 RESID 73 (G): H 8.510 8.510 7.686 0.824 RESID 74 (A): N 123.138 123.138 127.990 -4.852 RESID 74 (A): HA 4.840 4.840 4.714 0.126 RESID 74 (A): CA 50.106 50.106 48.716 1.390 RESID 74 (A): CB 20.264 20.264 19.893 0.371 RESID 74 (A): H 7.833 7.833 8.172 -0.339 RESID 75 (P): CB 31.456 31.456 30.694 0.762 RESID 79 (K): N 119.944 119.944 118.667 1.277 RESID 79 (K): HA 3.940 3.940 4.278 -0.338 RESID 79 (K): CA 58.824 58.824 57.468 1.356 RESID 79 (K): CB 32.310 32.310 32.731 -0.421 RESID 79 (K): H 8.425 8.425 7.367 1.058 RESID 80 (V): N 116.231 116.231 118.924 -2.693 RESID 80 (V): HA 3.395 3.395 3.596 -0.201 RESID 80 (V): CA 64.913 64.913 65.437 -0.524 RESID 80 (V): CB 31.293 31.293 31.061 0.232 RESID 80 (V): H 6.338 6.338 8.078 -1.740 RESID 81 (V): N 118.082 118.082 115.222 2.860 RESID 81 (V): HA 3.185 3.185 3.649 -0.464 RESID 81 (V): CA 68.624 68.624 66.488 2.136 RESID 81 (V): CB 31.645 31.645 31.412 0.233 RESID 81 (V): H 7.362 7.362 7.405 -0.043 RESID 82 (E): N 117.196 117.196 118.410 -1.214 RESID 82 (E): HA 3.936 3.936 3.982 -0.046 RESID 82 (E): CA 59.494 59.494 59.389 0.105 RESID 82 (E): CB 29.451 29.451 28.754 0.697 RESID 82 (E): H 7.878 7.878 8.042 -0.164 RESID 83 (D): N 121.828 121.828 121.008 0.820 RESID 83 (D): HA 4.239 4.239 4.617 -0.378 RESID 83 (D): CA 57.279 57.279 56.757 0.522 RESID 83 (D): CB 38.149 38.149 40.734 -2.585 RESID 83 (D): H 8.156 8.156 7.837 0.319 RESID 84 (W): N 124.374 124.374 122.055 2.319 RESID 84 (W): HA 4.924 4.924 4.428 0.496 RESID 84 (W): CA 60.022 60.022 60.974 -0.952 RESID 84 (W): CB 29.810 29.810 29.881 -0.071 RESID 84 (W): H 8.939 8.939 7.875 1.064 RESID 85 (L): N 117.918 117.918 117.723 0.195 RESID 85 (L): HA 3.760 3.760 3.961 -0.201 RESID 85 (L): CA 57.998 57.998 58.796 -0.798 RESID 85 (L): CB 41.329 41.329 41.414 -0.085 RESID 85 (L): H 8.723 8.723 8.351 0.372 RESID 86 (S): N 114.182 114.182 114.311 -0.129 RESID 86 (S): HA 4.187 4.187 4.223 -0.036 RESID 86 (S): CA 61.997 61.997 61.808 0.189 RESID 86 (S): CB 62.984 62.984 62.751 0.233 RESID 86 (S): H 8.067 8.067 8.066 0.001 RESID 87 (L): N 125.441 125.441 122.260 3.181 RESID 87 (L): HA 4.210 4.210 4.081 0.129 RESID 87 (L): CA 58.937 58.937 58.079 0.858 RESID 87 (L): CB 42.579 42.579 41.715 0.863 RESID 87 (L): H 8.300 8.300 7.828 0.472 RESID 88 (V): N 116.784 116.784 119.240 -2.456 RESID 88 (V): HA 3.066 3.066 3.644 -0.578 RESID 88 (V): CA 66.385 66.385 67.791 -1.406 RESID 88 (V): CB 30.764 30.764 31.513 -0.749 RESID 88 (V): H 8.468 8.468 7.997 0.471 RESID 89 (K): N 118.569 118.569 118.575 -0.006 RESID 89 (K): HA 4.025 4.025 4.355 -0.330 RESID 89 (K): CA 59.476 59.476 58.867 0.609 RESID 89 (K): CB 32.856 32.856 32.359 0.497 RESID 89 (K): H 7.652 7.652 8.268 -0.616 RESID 90 (A): N 119.043 119.043 121.631 -2.588 RESID 90 (A): HA 4.151 4.151 4.300 -0.149 RESID 90 (A): CA 55.045 55.045 53.951 1.094 RESID 90 (A): CB 18.454 18.454 19.655 -1.201 RESID 90 (A): H 7.616 7.616 8.014 -0.398 RESID 91 (K): N 117.654 117.654 120.367 -2.713 RESID 91 (K): HA 3.937 3.937 3.938 -0.001 RESID 91 (K): CA 57.754 57.754 59.073 -1.319 RESID 91 (K): CB 30.163 30.163 31.910 -1.747 RESID 91 (K): H 8.658 8.658 8.590 0.068 RESID 92 (F): N 113.471 113.471 118.460 -4.989 RESID 92 (F): HA 4.619 4.619 4.371 0.248 RESID 92 (F): CA 58.595 58.595 59.299 -0.704 RESID 92 (F): CB 37.684 37.684 39.176 -1.492 RESID 92 (F): H 7.472 7.472 8.423 -0.951 RESID 93 (C): N 117.138 117.138 118.628 -1.490 RESID 93 (C): HA 4.363 4.363 3.722 0.641 RESID 93 (C): CA 61.964 61.964 59.883 2.081 RESID 93 (C): CB 27.478 27.478 27.460 0.018 RESID 93 (C): H 7.562 7.562 7.550 0.012 RESID 94 (E): N 118.594 118.594 120.190 -1.596 RESID 94 (E): HA 4.127 4.127 4.290 -0.163 RESID 94 (E): CA 58.041 58.041 56.687 1.354 RESID 94 (E): CB 30.073 30.073 30.185 -0.112 RESID 94 (E): H 8.236 8.236 8.368 -0.132 RESID 95 (A): N 121.081 121.081 123.339 -2.258 RESID 95 (A): HA 4.877 4.877 4.745 0.132 RESID 95 (A): CA 49.369 49.369 49.094 0.275 RESID 95 (A): CB 18.124 18.124 19.807 -1.683 RESID 95 (A): H 7.898 7.898 7.649 0.249 RESID 96 (P): HA 4.823 4.823 4.380 0.443 RESID 96 (P): CA 63.967 63.967 63.303 0.664 RESID 96 (P): CB 31.556 31.556 30.476 1.080 RESID 97 (G): N 113.478 113.478 114.457 -0.979 RESID 97 (G): CA 45.699 45.699 45.935 -0.236 RESID 97 (G): H 9.198 9.198 8.415 0.783 RESID 98 (S): N 115.643 115.643 114.447 1.196 RESID 98 (S): HA 4.560 4.560 4.249 0.311 RESID 98 (S): CA 58.923 58.923 59.851 -0.928 RESID 98 (S): CB 64.427 64.427 63.974 0.453 RESID 98 (S): H 8.066 8.066 7.934 0.132 RESID 99 (C): N 115.484 115.484 116.375 -0.891 RESID 99 (C): HA 5.397 5.397 5.240 0.157 RESID 99 (C): CA 55.787 55.787 57.556 -1.768 RESID 99 (C): CB 29.985 29.985 32.375 -2.390 RESID 99 (C): H 7.532 7.532 8.242 -0.710 RESID 100 (V): N 128.065 128.065 119.633 8.432 RESID 100 (V): HA 4.308 4.308 4.326 -0.018 RESID 100 (V): CA 61.631 61.631 59.242 2.389 RESID 100 (V): CB 34.384 34.384 34.272 0.112 RESID 100 (V): H 8.392 8.392 8.365 0.027 RESID 101 (A): N 130.346 130.346 131.660 -1.314 RESID 101 (A): HA 5.760 5.760 4.675 1.085 RESID 101 (A): CA 50.101 50.101 50.815 -0.714 RESID 101 (A): CB 21.118 21.118 19.106 2.012 RESID 101 (A): H 8.882 8.882 7.915 0.967 RESID 102 (V): N 120.866 120.866 117.987 2.879 RESID 102 (V): HA 5.623 5.623 4.507 1.116 RESID 102 (V): CA 58.795 58.795 59.789 -0.994 RESID 102 (V): CB 35.140 35.140 35.478 -0.338 RESID 102 (V): H 9.359 9.359 8.731 0.628 RESID 103 (H): N 120.019 120.019 122.921 -2.902 RESID 103 (H): HA 4.783 4.783 4.471 0.312 RESID 103 (H): CA 55.292 55.292 57.652 -2.360 RESID 103 (H): CB 33.032 33.032 30.907 2.124 RESID 103 (H): H 8.749 8.749 8.528 0.221 RESID 104 (C): N 118.175 118.175 121.451 -3.276 RESID 104 (C): HA 4.697 4.697 4.781 -0.084 RESID 104 (C): CA 56.265 56.265 57.449 -1.184 RESID 104 (C): CB 33.179 33.179 29.693 3.486 RESID 104 (C): H 8.428 8.428 8.431 -0.003 RESID 105 (V): N 125.962 125.962 129.679 -3.717 RESID 105 (V): HA 4.219 4.219 3.810 0.409 RESID 105 (V): CA 66.483 66.483 65.075 1.408 RESID 105 (V): CB 32.383 32.383 32.079 0.304 RESID 105 (V): H 8.422 8.422 8.467 -0.045 RESID 106 (A): N 123.180 123.180 119.503 3.677 RESID 106 (A): HA 4.695 4.695 4.465 0.230 RESID 106 (A): CA 52.862 52.862 52.966 -0.104 RESID 106 (A): CB 20.123 20.123 19.557 0.566 RESID 106 (A): H 9.997 9.997 8.089 1.908 RESID 107 (G): N 109.076 109.076 107.299 1.777 RESID 107 (G): CA 46.619 46.619 45.640 0.979 RESID 107 (G): H 8.019 8.019 7.935 0.084 RESID 108 (L): N 117.413 117.413 122.237 -4.824 RESID 108 (L): HA 4.464 4.464 3.679 0.785 RESID 108 (L): CA 55.782 55.782 57.652 -1.870 RESID 108 (L): CB 45.820 45.820 40.834 4.986 RESID 108 (L): H 7.598 7.598 8.031 -0.433 RESID 109 (G): N 111.143 111.143 103.597 7.546 RESID 109 (G): CA 47.641 47.641 45.952 1.689 RESID 109 (G): H 10.576 10.576 8.124 2.452 RESID 110 (R): N 127.464 127.464 122.999 4.465 RESID 110 (R): HA 3.555 3.555 3.900 -0.345 RESID 110 (R): CA 60.426 60.426 59.005 1.421 RESID 110 (R): CB 32.183 32.183 29.124 3.059 RESID 110 (R): H 10.234 10.234 8.685 1.549 RESID 112 (P): HA 3.884 3.884 4.304 -0.420 RESID 112 (P): CA 66.532 66.532 65.351 1.181 RESID 112 (P): CB 30.909 30.909 31.568 -0.659 RESID 113 (V): N 116.720 116.720 120.293 -3.573 RESID 113 (V): HA 3.560 3.560 3.683 -0.123 RESID 113 (V): CA 66.730 66.730 67.012 -0.282 RESID 113 (V): CB 30.523 30.523 31.434 -0.911 RESID 113 (V): H 8.340 8.340 8.459 -0.119 RESID 114 (L): N 119.045 119.045 119.567 -0.522 RESID 114 (L): HA 3.658 3.658 4.158 -0.500 RESID 114 (L): CA 58.030 58.030 58.319 -0.289 RESID 114 (L): CB 38.799 38.799 41.022 -2.223 RESID 114 (L): H 6.990 6.990 8.345 -1.355 RESID 115 (V): N 120.270 120.270 115.424 4.846 RESID 115 (V): HA 3.043 3.043 3.404 -0.361 RESID 115 (V): CA 67.509 67.509 66.152 1.357 RESID 115 (V): CB 30.787 30.787 30.902 -0.115 RESID 115 (V): H 7.188 7.188 7.762 -0.574 RESID 116 (A): N 121.280 121.280 123.728 -2.448 RESID 116 (A): HA 3.761 3.761 4.075 -0.314 RESID 116 (A): CA 55.857 55.857 54.998 0.859 RESID 116 (A): CB 17.868 17.868 18.479 -0.611 RESID 116 (A): H 8.649 8.649 8.150 0.499 RESID 117 (L): N 116.557 116.557 120.162 -3.605 RESID 117 (L): HA 3.768 3.768 3.860 -0.092 RESID 117 (L): CA 58.360 58.360 57.841 0.519 RESID 117 (L): CB 43.067 43.067 40.782 2.285 RESID 117 (L): H 8.048 8.048 7.640 0.408 RESID 118 (A): N 119.916 119.916 120.037 -0.121 RESID 118 (A): HA 4.069 4.069 3.631 0.438 RESID 118 (A): CA 55.364 55.364 54.389 0.975 RESID 118 (A): CB 18.627 18.627 17.580 1.047 RESID 118 (A): H 7.691 7.691 6.616 1.075 RESID 119 (L): N 116.962 116.962 119.927 -2.965 RESID 119 (L): HA 3.875 3.875 4.055 -0.180 RESID 119 (L): CA 58.425 58.425 57.654 0.771 RESID 119 (L): CB 39.785 39.785 41.612 -1.827 RESID 119 (L): H 7.988 7.988 7.460 0.528 RESID 120 (I): N 123.209 123.209 119.236 3.973 RESID 120 (I): HA 4.749 4.749 3.949 0.800 RESID 120 (I): CA 64.104 64.104 64.440 -0.336 RESID 120 (I): CB 39.242 39.242 37.738 1.504 RESID 120 (I): H 8.643 8.643 8.380 0.263 RESID 121 (E): N 121.219 121.219 118.541 2.678 RESID 121 (E): HA 4.508 4.508 4.100 0.408 RESID 121 (E): CA 59.139 59.139 59.110 0.029 RESID 121 (E): CB 29.233 29.233 28.982 0.251 RESID 121 (E): H 8.680 8.680 7.833 0.847 RESID 122 (S): N 114.306 114.306 113.691 0.615 RESID 122 (S): HA 4.783 4.783 4.294 0.489 RESID 122 (S): CA 58.581 58.581 59.930 -1.349 RESID 122 (S): CB 64.656 64.656 63.769 0.887 RESID 122 (S): H 7.834 7.834 7.938 -0.104 RESID 123 (G): N 108.666 108.666 108.979 -0.313 RESID 123 (G): CA 45.080 45.080 44.533 0.547 RESID 123 (G): H 7.902 7.902 7.707 0.195 RESID 124 (M): N 123.358 123.358 120.230 3.128 RESID 124 (M): HA 4.258 4.258 4.689 -0.431 RESID 124 (M): CA 56.698 56.698 53.411 3.287 RESID 124 (M): CB 34.104 34.104 35.902 -1.798 RESID 124 (M): H 7.970 7.970 7.558 0.412 RESID 125 (K): N 125.848 125.848 124.268 1.580 RESID 125 (K): HA 4.294 4.294 4.381 -0.087 RESID 125 (K): CA 56.909 56.909 56.432 0.477 RESID 125 (K): CB 32.737 32.737 32.464 0.273 RESID 125 (K): H 8.903 8.903 8.520 0.383 RESID 126 (Y): N 124.016 124.016 127.453 -3.437 RESID 126 (Y): HA 4.060 4.060 3.981 0.079 RESID 126 (Y): CA 61.734 61.734 62.343 -0.609 RESID 126 (Y): CB 37.942 37.942 37.842 0.100 RESID 126 (Y): H 9.242 9.242 9.095 0.147 RESID 127 (E): N 119.702 119.702 117.924 1.778 RESID 127 (E): HA 3.393 3.393 3.268 0.125 RESID 127 (E): CA 60.215 60.215 59.978 0.237 RESID 127 (E): CB 28.985 28.985 28.576 0.409 RESID 127 (E): H 9.102 9.102 8.653 0.449 RESID 128 (D): N 118.661 118.661 119.952 -1.291 RESID 128 (D): HA 4.411 4.411 4.305 0.106 RESID 128 (D): CA 56.574 56.574 57.065 -0.490 RESID 128 (D): CB 40.106 40.106 40.017 0.089 RESID 128 (D): H 6.782 6.782 8.179 -1.397 RESID 129 (A): N 125.068 125.068 122.179 2.889 RESID 129 (A): HA 4.227 4.227 3.993 0.234 RESID 129 (A): CA 55.412 55.412 55.145 0.267 RESID 129 (A): CB 18.312 18.312 18.460 -0.148 RESID 129 (A): H 8.365 8.365 8.414 -0.049 RESID 130 (I): N 115.533 115.533 119.458 -3.925 RESID 130 (I): HA 3.491 3.491 3.660 -0.169 RESID 130 (I): CA 64.116 64.116 62.833 1.283 RESID 130 (I): CB 36.786 36.786 36.418 0.368 RESID 130 (I): H 8.044 8.044 8.093 -0.049 RESID 131 (Q): N 118.503 118.503 117.985 0.518 RESID 131 (Q): HA 4.016 4.016 3.980 0.036 RESID 131 (Q): CA 58.791 58.791 58.459 0.333 RESID 131 (Q): CB 28.439 28.439 27.910 0.528 RESID 131 (Q): H 7.426 7.426 8.056 -0.630 RESID 132 (F): N 120.679 120.679 121.413 -0.734 RESID 132 (F): HA 4.323 4.323 4.249 0.074 RESID 132 (F): CA 60.175 60.175 60.544 -0.369 RESID 132 (F): CB 39.850 39.850 39.031 0.820 RESID 132 (F): H 8.416 8.416 7.805 0.611 RESID 133 (I): N 116.466 116.466 115.813 0.653 RESID 133 (I): HA 3.489 3.489 3.642 -0.153 RESID 133 (I): CA 63.997 63.997 64.043 -0.046 RESID 133 (I): CB 37.561 37.561 37.648 -0.086 RESID 133 (I): H 7.964 7.964 8.054 -0.090 RESID 134 (R): N 119.204 119.204 119.590 -0.386 RESID 134 (R): HA 4.322 4.322 4.095 0.227 RESID 134 (R): CA 59.160 59.160 58.028 1.132 RESID 134 (R): CB 30.212 30.212 31.092 -0.880 RESID 134 (R): H 8.449 8.449 8.245 0.204 RESID 135 (Q): N 117.511 117.511 118.654 -1.143 RESID 135 (Q): HA 4.037 4.037 4.122 -0.085 RESID 135 (Q): CA 58.337 58.337 58.264 0.073 RESID 135 (Q): CB 28.439 28.439 28.462 -0.023 RESID 135 (Q): H 7.829 7.829 8.206 -0.377 RESID 136 (K): N 116.364 116.364 117.016 -0.652 RESID 136 (K): HA 4.294 4.294 3.987 0.307 RESID 136 (K): CA 56.209 56.209 58.058 -1.849 RESID 136 (K): CB 32.979 32.979 32.367 0.612 RESID 136 (K): H 7.280 7.280 7.786 -0.506 RESID 139 (G): CA 44.845 44.845 45.849 -1.004 RESID 140 (A): N 121.841 121.841 122.081 -0.240 RESID 140 (A): HA 4.356 4.356 4.173 0.183 RESID 140 (A): CA 53.327 53.327 53.748 -0.421 RESID 140 (A): CB 19.574 19.574 19.455 0.119 RESID 140 (A): H 7.553 7.553 8.106 -0.553 RESID 141 (I): N 113.228 113.228 115.652 -2.424 RESID 141 (I): HA 3.338 3.338 4.061 -0.723 RESID 141 (I): CA 65.889 65.889 60.199 5.690 RESID 141 (I): CB 34.188 34.188 38.695 -4.507 RESID 141 (I): H 8.744 8.744 8.215 0.529 RESID 142 (N): N 126.808 126.808 117.941 8.867 RESID 142 (N): HA 4.723 4.723 4.565 0.158 RESID 142 (N): CA 52.083 52.083 55.806 -3.723 RESID 142 (N): CB 37.930 37.930 38.950 -1.020 RESID 142 (N): H 8.538 8.538 8.128 0.410 RESID 144 (K): HA 4.167 4.167 4.010 0.157 RESID 145 (Q): N 120.931 120.931 118.412 2.519 RESID 145 (Q): HA 3.735 3.735 4.059 -0.324 RESID 145 (Q): CA 58.835 58.835 58.382 0.453 RESID 145 (Q): CB 27.803 27.803 27.921 -0.118 RESID 145 (Q): H 8.737 8.737 7.628 1.109 RESID 146 (L): N 122.433 122.433 120.650 1.783 RESID 146 (L): HA 3.975 3.975 4.189 -0.214 RESID 146 (L): CA 59.013 59.013 58.665 0.348 RESID 146 (L): CB 41.796 41.796 42.071 -0.275 RESID 146 (L): H 8.917 8.917 8.198 0.719 RESID 147 (T): N 115.378 115.378 112.570 2.808 RESID 147 (T): HA 3.936 3.936 3.829 0.107 RESID 147 (T): CA 66.512 66.512 66.111 0.401 RESID 147 (T): CB 68.865 68.865 68.807 0.058 RESID 147 (T): H 7.948 7.948 7.759 0.189 RESID 148 (Y): N 120.402 120.402 124.042 -3.640 RESID 148 (Y): HA 4.082 4.082 4.098 -0.016 RESID 148 (Y): CA 61.195 61.195 61.378 -0.183 RESID 148 (Y): CB 37.977 37.977 38.186 -0.209 RESID 148 (Y): H 7.366 7.366 8.375 -1.009 RESID 149 (L): N 119.957 119.957 118.928 1.029 RESID 149 (L): HA 3.728 3.728 3.399 0.329 RESID 149 (L): CA 57.541 57.541 56.667 0.874 RESID 149 (L): CB 42.563 42.563 40.508 2.055 RESID 149 (L): H 7.968 7.968 7.575 0.393 RESID 150 (E): N 120.132 120.132 117.242 2.890 RESID 150 (E): HA 2.383 2.383 3.580 -1.197 RESID 150 (E): CA 58.462 58.462 58.423 0.039 RESID 150 (E): CB 29.581 29.581 29.492 0.089 RESID 150 (E): H 8.305 8.305 7.277 1.028 RESID 151 (K): N 114.600 114.600 116.441 -1.841 RESID 151 (K): HA 4.071 4.071 4.168 -0.097 RESID 151 (K): CA 55.632 55.632 56.654 -1.022 RESID 151 (K): CB 32.947 32.947 33.671 -0.724 RESID 151 (K): H 7.106 7.106 7.435 -0.329 RESID 152 (Y): N 123.664 123.664 121.815 1.849 RESID 152 (Y): HA 3.775 3.775 4.189 -0.414 RESID 152 (Y): CA 59.659 59.659 59.005 0.654 RESID 152 (Y): CB 38.245 38.245 38.774 -0.529 RESID 152 (Y): H 7.187 7.187 7.648 -0.461 RESID 153 (R): N 130.321 130.321 125.293 5.028 RESID 153 (R): HA 4.765 4.765 4.528 0.237 RESID 153 (R): CA 51.513 51.513 51.957 -0.444 RESID 153 (R): CB 30.180 30.180 31.997 -1.817 RESID 153 (R): H 7.760 7.760 7.713 0.047 RESID 154 (P): HA 4.640 4.640 4.967 -0.327 RESID 154 (P): CA 62.055 62.055 62.602 -0.547 RESID 154 (P): CB 33.603 33.603 31.925 1.678 RESID 155 (K): N 122.066 122.066 122.877 -0.811 RESID 155 (K): HA 4.438 4.438 4.080 0.358 RESID 155 (K): CA 55.923 55.923 57.366 -1.443 RESID 155 (K): CB 33.443 33.443 32.490 0.953 RESID 155 (K): H 9.586 9.586 8.473 1.113 RESID 156 (Q): N 117.702 117.702 114.751 2.951 RESID 156 (Q): HA 4.366 4.366 4.170 0.196 RESID 156 (Q): CA 56.549 56.549 57.076 -0.527 RESID 156 (Q): CB 26.728 26.728 26.563 0.165 RESID 156 (Q): H 8.334 8.334 7.983 0.351 RESID 157 (R): N 117.466 117.466 119.169 -1.703 RESID 157 (R): HA 4.155 4.155 4.398 -0.243 RESID 157 (R): CA 58.022 58.022 57.231 0.791 RESID 157 (R): CB 30.769 30.769 31.192 -0.423 RESID 157 (R): H 8.983 8.983 8.520 0.463 RESID 158 (L): N 117.973 117.973 119.569 -1.596 RESID 158 (L): HA 4.629 4.629 4.133 0.496 RESID 158 (L): CA 53.469 53.469 57.697 -4.228 RESID 158 (L): CB 41.505 41.505 42.041 -0.536 RESID 158 (L): H 8.123 8.123 7.960 0.163 RESID 161 (K): HA 4.113 4.113 4.405 -0.292 RESID 161 (K): CA 56.487 56.487 55.498 0.989 RESID 161 (K): CB 33.174 33.174 34.208 -1.034 RESID 161 (K): H 7.856 7.856 8.440 -0.584 N HA C CA CB H RESID 8 (A): -0.336 -0.266 ----- 0.891 -1.134 0.111 RESID 9 (P): ----- 0.431 ----- 0.412 -0.075 ----- RESID 10 (V): -1.105 -0.028 ----- -0.246 0.512 0.110 RESID 11 (E): 0.301 0.080 ----- -0.356 1.022 -0.097 RESID 12 (V): -0.755 -0.225 ----- 1.464 1.203 0.336 RESID 13 (S): -2.130 0.491 ----- -1.877 1.601 0.283 RESID 14 (Y): -3.524 -0.018 ----- 0.547 1.786 -0.430 RESID 15 (K): 4.913 -0.580 ----- -0.270 -2.387 0.418 RESID 16 (H): 3.042 -0.281 ----- 1.440 0.347 0.642 RESID 17 (M): 4.988 -2.416 ----- -0.532 -0.461 0.731 RESID 18 (R): 0.535 -0.476 ----- 0.368 0.356 -2.642 RESID 19 (F): -1.514 0.631 ----- 0.484 0.394 -0.186 RESID 20 (L): 1.938 -0.031 ----- -1.450 2.264 -0.756 RESID 21 (I): 3.070 -0.201 ----- 1.583 0.963 0.139 RESID 25 (P): ----- -0.222 ----- -1.546 0.641 ----- RESID 26 (T): 16.644 ----- ----- ----- ----- -0.870 RESID 28 (A): ----- 0.063 ----- 0.117 0.706 ----- RESID 29 (T): -2.231 0.384 ----- -0.848 0.200 0.070 RESID 30 (L): 1.245 -0.307 ----- 1.170 0.514 0.028 RESID 31 (S): -1.869 ----- ----- ----- ----- -1.554 RESID 32 (T): -2.786 -0.113 ----- -0.600 -0.495 0.186 RESID 33 (F): 1.528 0.120 ----- 0.348 1.052 -1.274 RESID 34 (I): 1.609 0.407 ----- 3.344 -4.884 0.983 RESID 35 (E): -0.378 0.014 ----- 0.120 0.284 -0.298 RESID 36 (D): 0.713 0.091 ----- 0.733 -0.220 -0.342 RESID 37 (L): 2.794 -0.400 ----- 0.680 -0.796 0.411 RESID 38 (K): -2.260 0.020 ----- -0.142 -0.423 0.496 RESID 39 (K): 4.099 0.091 ----- 0.578 0.272 -0.101 RESID 40 (Y): -4.352 0.098 ----- 0.039 1.383 -0.233 RESID 41 (G): 4.890 ----- ----- 1.706 ----- 0.511 RESID 42 (A): 0.878 0.187 ----- 0.356 -0.734 0.325 RESID 43 (T): -4.898 0.029 ----- -0.050 1.154 -0.728 RESID 44 (T): 2.061 0.116 ----- 1.416 0.110 0.144 RESID 45 (V): 4.569 0.348 ----- -0.347 1.601 0.377 RESID 46 (V): 6.826 0.271 ----- -0.606 3.059 0.304 RESID 47 (R): 9.710 0.103 ----- -0.959 0.635 0.807 RESID 49 (C): ----- -0.828 ----- -1.618 11.863 ----- RESID 50 (E): -6.949 -0.277 ----- -0.114 2.110 -0.087 RESID 51 (V): 5.780 -0.744 ----- 0.895 -0.411 0.452 RESID 52 (T): 4.324 -0.049 ----- -0.328 0.584 0.743 RESID 53 (Y): -3.022 -0.070 ----- -1.550 -0.616 -0.809 RESID 54 (D): 0.241 0.125 ----- 0.233 -0.556 1.068 RESID 55 (K): -1.705 0.680 ----- 0.118 1.034 0.260 RESID 56 (T): 1.976 -0.476 ----- 5.461 -1.658 0.179 RESID 57 (P): ----- -0.129 ----- 0.183 -0.103 ----- RESID 58 (L): -1.763 0.119 ----- 1.499 0.508 -1.244 RESID 59 (E): 0.883 0.338 ----- -0.182 -0.091 -0.851 RESID 60 (K): 1.065 -0.131 ----- 1.092 -0.032 0.427 RESID 61 (D): 1.690 0.292 ----- -0.741 0.928 -0.373 RESID 62 (G): -2.050 ----- ----- 0.136 ----- 0.212 RESID 63 (I): 3.198 0.223 ----- -0.670 -0.924 0.120 RESID 64 (T): 0.582 0.072 ----- 0.161 1.264 -0.548 RESID 65 (V): 1.220 0.963 ----- -1.246 0.565 0.325 RESID 66 (V): 0.397 -0.169 ----- 0.530 2.555 0.966 RESID 67 (D): 1.927 0.490 ----- 1.768 1.874 0.115 RESID 68 (W): 2.949 0.429 ----- -1.333 -0.337 0.388 RESID 69 (P): ----- -0.537 ----- -0.371 -0.104 ----- RESID 70 (F): -6.331 0.509 ----- -4.370 0.336 -0.798 RESID 71 (D): -0.027 -0.227 ----- -0.534 -0.600 0.923 RESID 73 (G): ----- ----- ----- ----- ----- 0.824 RESID 74 (A): -4.852 0.126 ----- 1.390 0.371 -0.339 RESID 75 (P): ----- ----- ----- ----- 0.762 ----- RESID 79 (K): 1.277 -0.338 ----- 1.356 -0.421 1.058 RESID 80 (V): -2.693 -0.201 ----- -0.524 0.232 -1.740 RESID 81 (V): 2.860 -0.464 ----- 2.136 0.233 -0.043 RESID 82 (E): -1.214 -0.046 ----- 0.105 0.697 -0.164 RESID 83 (D): 0.820 -0.378 ----- 0.522 -2.585 0.319 RESID 84 (W): 2.319 0.496 ----- -0.952 -0.071 1.064 RESID 85 (L): 0.195 -0.201 ----- -0.798 -0.085 0.372 RESID 86 (S): -0.129 -0.036 ----- 0.189 0.233 0.001 RESID 87 (L): 3.181 0.129 ----- 0.858 0.863 0.472 RESID 88 (V): -2.456 -0.578 ----- -1.406 -0.749 0.471 RESID 89 (K): -0.006 -0.330 ----- 0.609 0.497 -0.616 RESID 90 (A): -2.588 -0.149 ----- 1.094 -1.201 -0.398 RESID 91 (K): -2.713 -0.001 ----- -1.319 -1.747 0.068 RESID 92 (F): -4.989 0.248 ----- -0.704 -1.492 -0.951 RESID 93 (C): -1.490 0.641 ----- 2.081 0.018 0.012 RESID 94 (E): -1.596 -0.163 ----- 1.354 -0.112 -0.132 RESID 95 (A): -2.258 0.132 ----- 0.275 -1.683 0.249 RESID 96 (P): ----- 0.443 ----- 0.664 1.080 ----- RESID 97 (G): -0.979 ----- ----- -0.236 ----- 0.783 RESID 98 (S): 1.196 0.311 ----- -0.928 0.453 0.132 RESID 99 (C): -0.891 0.157 ----- -1.768 -2.390 -0.710 RESID 100 (V): 8.432 -0.018 ----- 2.389 0.112 0.027 RESID 101 (A): -1.314 1.085 ----- -0.714 2.012 0.967 RESID 102 (V): 2.879 1.116 ----- -0.994 -0.338 0.628 RESID 103 (H): -2.902 0.312 ----- -2.360 2.124 0.221 RESID 104 (C): -3.276 -0.084 ----- -1.184 3.486 -0.003 RESID 105 (V): -3.717 0.409 ----- 1.408 0.304 -0.045 RESID 106 (A): 3.677 0.230 ----- -0.104 0.566 1.908 RESID 107 (G): 1.777 ----- ----- 0.979 ----- 0.084 RESID 108 (L): -4.824 0.785 ----- -1.870 4.986 -0.433 RESID 109 (G): 7.546 ----- ----- 1.689 ----- 2.452 RESID 110 (R): 4.465 -0.345 ----- 1.421 3.059 1.549 RESID 112 (P): ----- -0.420 ----- 1.181 -0.659 ----- RESID 113 (V): -3.573 -0.123 ----- -0.282 -0.911 -0.119 RESID 114 (L): -0.522 -0.500 ----- -0.289 -2.223 -1.355 RESID 115 (V): 4.846 -0.361 ----- 1.357 -0.115 -0.574 RESID 116 (A): -2.448 -0.314 ----- 0.859 -0.611 0.499 RESID 117 (L): -3.605 -0.092 ----- 0.519 2.285 0.408 RESID 118 (A): -0.121 0.438 ----- 0.975 1.047 1.075 RESID 119 (L): -2.965 -0.180 ----- 0.771 -1.827 0.528 RESID 120 (I): 3.973 0.800 ----- -0.336 1.504 0.263 RESID 121 (E): 2.678 0.408 ----- 0.029 0.251 0.847 RESID 122 (S): 0.615 0.489 ----- -1.349 0.887 -0.104 RESID 123 (G): -0.313 ----- ----- 0.547 ----- 0.195 RESID 124 (M): 3.128 -0.431 ----- 3.287 -1.798 0.412 RESID 125 (K): 1.580 -0.087 ----- 0.477 0.273 0.383 RESID 126 (Y): -3.437 0.079 ----- -0.609 0.100 0.147 RESID 127 (E): 1.778 0.125 ----- 0.237 0.409 0.449 RESID 128 (D): -1.291 0.106 ----- -0.490 0.089 -1.397 RESID 129 (A): 2.889 0.234 ----- 0.267 -0.148 -0.049 RESID 130 (I): -3.925 -0.169 ----- 1.283 0.368 -0.049 RESID 131 (Q): 0.518 0.036 ----- 0.333 0.528 -0.630 RESID 132 (F): -0.734 0.074 ----- -0.369 0.820 0.611 RESID 133 (I): 0.653 -0.153 ----- -0.046 -0.086 -0.090 RESID 134 (R): -0.386 0.227 ----- 1.132 -0.880 0.204 RESID 135 (Q): -1.143 -0.085 ----- 0.073 -0.023 -0.377 RESID 136 (K): -0.652 0.307 ----- -1.849 0.612 -0.506 RESID 139 (G): ----- ----- ----- -1.004 ----- ----- RESID 140 (A): -0.240 0.183 ----- -0.421 0.119 -0.553 RESID 141 (I): -2.424 -0.723 ----- 5.690 -4.507 0.529 RESID 142 (N): 8.867 0.158 ----- -3.723 -1.020 0.410 RESID 144 (K): ----- 0.157 ----- ----- ----- ----- RESID 145 (Q): 2.519 -0.324 ----- 0.453 -0.118 1.109 RESID 146 (L): 1.783 -0.214 ----- 0.348 -0.275 0.719 RESID 147 (T): 2.808 0.107 ----- 0.401 0.058 0.189 RESID 148 (Y): -3.640 -0.016 ----- -0.183 -0.209 -1.009 RESID 149 (L): 1.029 0.329 ----- 0.874 2.055 0.393 RESID 150 (E): 2.890 -1.197 ----- 0.039 0.089 1.028 RESID 151 (K): -1.841 -0.097 ----- -1.022 -0.724 -0.329 RESID 152 (Y): 1.849 -0.414 ----- 0.654 -0.529 -0.461 RESID 153 (R): 5.028 0.237 ----- -0.444 -1.817 0.047 RESID 154 (P): ----- -0.327 ----- -0.547 1.678 ----- RESID 155 (K): -0.811 0.358 ----- -1.443 0.953 1.113 RESID 156 (Q): 2.951 0.196 ----- -0.527 0.165 0.351 RESID 157 (R): -1.703 -0.243 ----- 0.791 -0.423 0.463 RESID 158 (L): -1.596 0.496 ----- -4.228 -0.536 0.163 RESID 161 (K): ----- -0.292 ----- 0.989 -1.034 -0.584 DATA CS_STAT_INFO N RMS: 3.478 ppm Count: 125 Average Difference: -0.507 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 145 Average Difference: -0.057 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.381 ppm Count: 135 Average Difference: -0.117 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.701 ppm Count: 129 Average Difference: -0.238 +/- 1.691 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 127 Average Difference: -0.093 +/- 0.709 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.572 -0.225 RESID 7 (P): CA 62.538 62.538 62.844 -0.306 RESID 7 (P): CB 31.792 31.792 32.067 -0.275 RESID 8 (A): N 126.708 126.708 125.866 0.842 RESID 8 (A): HA 4.611 4.611 4.882 -0.271 RESID 8 (A): CA 50.308 50.308 49.099 1.210 RESID 8 (A): CB 18.205 18.205 19.726 -1.521 RESID 8 (A): H 8.399 8.399 8.225 0.174 RESID 9 (P): HA 4.651 4.651 4.403 0.248 RESID 9 (P): CA 62.583 62.583 62.384 0.199 RESID 9 (P): CB 32.511 32.511 32.742 -0.231 RESID 10 (V): N 118.581 118.581 119.831 -1.250 RESID 10 (V): HA 4.301 4.301 4.406 -0.105 RESID 10 (V): CA 60.833 60.833 61.071 -0.237 RESID 10 (V): CB 34.677 34.677 33.912 0.765 RESID 10 (V): H 8.025 8.025 8.097 -0.072 RESID 11 (E): N 129.673 129.673 129.465 0.208 RESID 11 (E): HA 5.085 5.085 5.050 0.035 RESID 11 (E): CA 54.747 54.747 55.146 -0.399 RESID 11 (E): CB 32.129 32.129 31.206 0.924 RESID 11 (E): H 8.723 8.723 8.878 -0.155 RESID 12 (V): N 127.093 127.093 127.992 -0.899 RESID 12 (V): HA 4.283 4.283 4.529 -0.246 RESID 12 (V): CA 61.596 61.596 60.121 1.475 RESID 12 (V): CB 34.546 34.546 33.361 1.185 RESID 12 (V): H 9.247 9.247 8.908 0.339 RESID 13 (S): N 123.385 123.385 125.396 -2.011 RESID 13 (S): HA 5.302 5.302 4.834 0.468 RESID 13 (S): CA 56.409 56.409 58.325 -1.916 RESID 13 (S): CB 64.981 64.981 63.467 1.514 RESID 13 (S): H 9.001 9.001 8.699 0.302 RESID 14 (Y): N 124.413 124.413 127.816 -3.403 RESID 14 (Y): HA 4.537 4.537 4.560 -0.023 RESID 14 (Y): CA 58.233 58.233 57.592 0.642 RESID 14 (Y): CB 41.579 41.579 39.942 1.637 RESID 14 (Y): H 8.347 8.347 8.929 -0.582 RESID 15 (K): N 125.130 125.130 119.325 5.805 RESID 15 (K): HA 3.399 3.399 3.992 -0.593 RESID 15 (K): CA 58.374 58.374 58.521 -0.147 RESID 15 (K): CB 29.894 29.894 32.281 -2.387 RESID 15 (K): H 8.820 8.820 8.091 0.729 RESID 16 (H): N 121.278 121.278 118.012 3.266 RESID 16 (H): HA 4.450 4.450 4.717 -0.267 RESID 16 (H): CA 56.738 56.738 55.255 1.483 RESID 16 (H): CB 30.229 30.229 29.859 0.370 RESID 16 (H): H 8.784 8.784 8.144 0.640 RESID 17 (M): N 120.113 120.113 115.203 4.910 RESID 17 (M): HA 2.326 2.326 4.772 -2.446 RESID 17 (M): CA 54.714 54.714 55.188 -0.474 RESID 17 (M): CB 34.848 34.848 35.570 -0.722 RESID 17 (M): H 8.106 8.106 7.405 0.701 RESID 18 (R): N 121.252 121.252 120.823 0.429 RESID 18 (R): HA 4.839 4.839 5.331 -0.492 RESID 18 (R): CA 56.794 56.794 56.555 0.239 RESID 18 (R): CB 33.816 33.816 33.409 0.407 RESID 18 (R): H 5.904 5.904 8.643 -2.739 RESID 19 (F): N 121.195 121.195 122.952 -1.757 RESID 19 (F): HA 6.000 6.000 5.469 0.531 RESID 19 (F): CA 55.618 55.618 55.208 0.410 RESID 19 (F): CB 43.616 43.616 43.101 0.515 RESID 19 (F): H 9.178 9.178 9.366 -0.188 RESID 20 (L): N 123.804 123.804 121.807 1.997 RESID 20 (L): HA 5.110 5.110 5.219 -0.109 RESID 20 (L): CA 52.568 52.568 54.133 -1.565 RESID 20 (L): CB 46.883 46.883 44.770 2.113 RESID 20 (L): H 8.601 8.601 9.454 -0.853 RESID 21 (I): N 126.661 126.661 122.199 4.462 RESID 21 (I): HA 5.131 5.131 5.297 -0.166 RESID 21 (I): CA 60.828 60.828 59.038 1.790 RESID 21 (I): CB 38.209 38.209 37.107 1.102 RESID 21 (I): H 9.323 9.323 9.161 0.162 RESID 25 (P): HA 4.329 4.329 4.351 -0.022 RESID 25 (P): CA 61.818 61.818 63.500 -1.682 RESID 25 (P): CB 32.524 32.524 31.972 0.552 RESID 26 (T): N 131.812 131.812 116.112 15.700 RESID 26 (T): H 6.781 6.781 8.248 -1.467 RESID 28 (A): HA 4.344 4.344 4.121 0.223 RESID 28 (A): CA 54.021 54.021 54.100 -0.079 RESID 28 (A): CB 19.183 19.183 18.913 0.270 RESID 29 (T): N 104.375 104.375 110.579 -6.204 RESID 29 (T): HA 4.847 4.847 4.412 0.435 RESID 29 (T): CA 60.370 60.370 61.554 -1.185 RESID 29 (T): CB 69.135 69.135 70.387 -1.252 RESID 29 (T): H 7.642 7.642 7.599 0.043 RESID 30 (L): N 124.383 124.383 121.940 2.443 RESID 30 (L): HA 4.013 4.013 3.974 0.039 RESID 30 (L): CA 57.711 57.711 57.601 0.110 RESID 30 (L): CB 42.354 42.354 40.214 2.140 RESID 30 (L): H 7.356 7.356 7.822 -0.466 RESID 31 (S): N 111.792 111.792 114.147 -2.355 RESID 31 (S): H 6.915 6.915 8.284 -1.369 RESID 32 (T): N 116.374 116.374 116.643 -0.269 RESID 32 (T): HA 4.109 4.109 4.133 -0.024 RESID 32 (T): CA 65.142 65.142 66.397 -1.255 RESID 32 (T): CB 68.628 68.628 68.863 -0.235 RESID 32 (T): H 7.589 7.589 7.918 -0.329 RESID 33 (F): N 124.790 124.790 123.590 1.200 RESID 33 (F): HA 4.475 4.475 4.490 -0.015 RESID 33 (F): CA 61.050 61.050 60.642 0.408 RESID 33 (F): CB 39.839 39.839 38.462 1.377 RESID 33 (F): H 7.644 7.644 7.653 -0.009 RESID 34 (I): N 117.776 117.776 117.677 0.099 RESID 34 (I): HA 3.347 3.347 3.089 0.258 RESID 34 (I): CA 67.022 67.022 65.406 1.617 RESID 34 (I): CB 31.646 31.646 37.259 -5.613 RESID 34 (I): H 8.535 8.535 8.641 -0.106 RESID 35 (E): N 119.202 119.202 119.416 -0.214 RESID 35 (E): HA 3.927 3.927 3.966 -0.039 RESID 35 (E): CA 59.746 59.746 59.745 0.001 RESID 35 (E): CB 29.375 29.375 28.977 0.398 RESID 35 (E): H 7.512 7.512 7.533 -0.021 RESID 36 (D): N 121.117 121.117 120.490 0.627 RESID 36 (D): HA 4.554 4.554 4.478 0.076 RESID 36 (D): CA 57.938 57.938 57.157 0.781 RESID 36 (D): CB 40.119 40.119 40.354 -0.235 RESID 36 (D): H 8.049 8.049 8.330 -0.281 RESID 37 (L): N 119.257 119.257 116.804 2.453 RESID 37 (L): HA 3.753 3.753 4.234 -0.481 RESID 37 (L): CA 58.503 58.503 57.795 0.708 RESID 37 (L): CB 39.960 39.960 41.092 -1.131 RESID 37 (L): H 8.016 8.016 7.595 0.421 RESID 38 (K): N 117.743 117.743 120.028 -2.285 RESID 38 (K): HA 4.098 4.098 4.090 0.008 RESID 38 (K): CA 59.304 59.304 59.404 -0.100 RESID 38 (K): CB 32.268 32.268 32.677 -0.409 RESID 38 (K): H 8.336 8.336 7.898 0.438 RESID 39 (K): N 122.164 122.164 117.804 4.360 RESID 39 (K): HA 4.156 4.156 4.093 0.063 RESID 39 (K): CA 59.433 59.433 58.848 0.585 RESID 39 (K): CB 32.411 32.411 32.047 0.364 RESID 39 (K): H 8.113 8.113 8.189 -0.076 RESID 40 (Y): N 114.347 114.347 119.097 -4.750 RESID 40 (Y): HA 4.395 4.395 4.337 0.058 RESID 40 (Y): CA 59.650 59.650 59.475 0.175 RESID 40 (Y): CB 39.696 39.696 38.565 1.131 RESID 40 (Y): H 7.626 7.626 7.930 -0.304 RESID 41 (G): N 109.921 109.921 104.946 4.975 RESID 41 (G): CA 46.766 46.766 44.959 1.807 RESID 41 (G): H 7.878 7.878 7.447 0.431 RESID 42 (A): N 123.757 123.757 122.766 0.991 RESID 42 (A): HA 5.158 5.158 5.047 0.111 RESID 42 (A): CA 51.138 51.138 50.783 0.355 RESID 42 (A): CB 19.909 19.909 20.896 -0.987 RESID 42 (A): H 8.544 8.544 8.280 0.264 RESID 43 (T): N 109.574 109.574 114.101 -4.527 RESID 43 (T): HA 4.479 4.479 4.398 0.081 RESID 43 (T): CA 61.144 61.144 61.355 -0.211 RESID 43 (T): CB 69.180 69.180 68.456 0.725 RESID 43 (T): H 7.969 7.969 8.551 -0.582 RESID 44 (T): N 118.101 118.101 116.530 1.571 RESID 44 (T): HA 5.226 5.226 5.005 0.221 RESID 44 (T): CA 62.061 62.061 61.731 0.330 RESID 44 (T): CB 72.595 72.595 72.269 0.327 RESID 44 (T): H 7.458 7.458 7.438 0.020 RESID 45 (V): N 127.571 127.571 124.709 2.862 RESID 45 (V): HA 4.702 4.702 4.532 0.170 RESID 45 (V): CA 60.504 60.504 60.261 0.243 RESID 45 (V): CB 35.182 35.182 32.806 2.376 RESID 45 (V): H 9.398 9.398 9.136 0.262 RESID 46 (V): N 129.011 129.011 121.894 7.117 RESID 46 (V): HA 4.330 4.330 4.346 -0.016 RESID 46 (V): CA 61.517 61.517 62.316 -0.798 RESID 46 (V): CB 32.232 32.232 29.452 2.780 RESID 46 (V): H 9.342 9.342 9.151 0.191 RESID 47 (R): N 129.852 129.852 120.198 9.654 RESID 47 (R): HA 4.295 4.295 4.074 0.221 RESID 47 (R): CA 56.019 56.019 57.082 -1.063 RESID 47 (R): CB 30.817 30.817 29.919 0.898 RESID 47 (R): H 9.037 9.037 8.189 0.848 RESID 49 (C): HA 3.934 3.934 4.653 -0.719 RESID 49 (C): CA 55.688 55.688 57.702 -2.014 RESID 49 (C): CB 41.121 41.121 28.343 12.778 RESID 50 (E): N 114.931 114.931 121.361 -6.430 RESID 50 (E): HA 4.086 4.086 4.171 -0.085 RESID 50 (E): CA 56.300 56.300 56.237 0.062 RESID 50 (E): CB 29.445 29.445 28.107 1.338 RESID 50 (E): H 8.669 8.669 8.253 0.416 RESID 51 (V): N 122.453 122.453 119.160 3.293 RESID 51 (V): HA 3.421 3.421 4.222 -0.801 RESID 51 (V): CA 64.120 64.120 62.018 2.102 RESID 51 (V): CB 32.030 32.030 32.258 -0.228 RESID 51 (V): H 8.356 8.356 8.068 0.288 RESID 52 (T): N 118.382 118.382 114.840 3.542 RESID 52 (T): HA 4.525 4.525 4.337 0.188 RESID 52 (T): CA 61.197 61.197 61.675 -0.478 RESID 52 (T): CB 69.429 69.429 68.470 0.959 RESID 52 (T): H 8.936 8.936 8.102 0.834 RESID 53 (Y): N 116.747 116.747 121.753 -5.006 RESID 53 (Y): HA 4.762 4.762 4.773 -0.011 RESID 53 (Y): CA 55.653 55.653 57.411 -1.758 RESID 53 (Y): CB 39.833 39.833 40.078 -0.244 RESID 53 (Y): H 7.040 7.040 7.710 -0.670 RESID 54 (D): N 123.720 123.720 127.461 -3.741 RESID 54 (D): HA 4.508 4.508 4.254 0.254 RESID 54 (D): CA 53.571 53.571 54.380 -0.809 RESID 54 (D): CB 41.364 41.364 42.210 -0.846 RESID 54 (D): H 9.280 9.280 8.338 0.942 RESID 55 (K): N 121.455 121.455 119.894 1.561 RESID 55 (K): HA 4.519 4.519 4.223 0.296 RESID 55 (K): CA 56.944 56.944 55.318 1.626 RESID 55 (K): CB 32.940 32.940 31.699 1.241 RESID 55 (K): H 8.497 8.497 8.199 0.298 RESID 56 (T): N 120.743 120.743 118.780 1.963 RESID 56 (T): HA 4.120 4.120 4.550 -0.430 RESID 56 (T): CA 68.652 68.652 63.816 4.836 RESID 56 (T): CB 66.508 66.508 67.793 -1.285 RESID 56 (T): H 8.701 8.701 8.289 0.412 RESID 57 (P): HA 4.291 4.291 4.453 -0.162 RESID 57 (P): CA 65.833 65.833 65.443 0.390 RESID 57 (P): CB 31.390 31.390 31.304 0.086 RESID 58 (L): N 116.313 116.313 117.483 -1.170 RESID 58 (L): HA 4.054 4.054 4.011 0.043 RESID 58 (L): CA 59.142 59.142 57.588 1.554 RESID 58 (L): CB 40.354 40.354 40.046 0.308 RESID 58 (L): H 7.170 7.170 8.481 -1.311 RESID 59 (E): N 120.470 120.470 119.324 1.146 RESID 59 (E): HA 4.391 4.391 4.082 0.309 RESID 59 (E): CA 59.104 59.104 58.673 0.431 RESID 59 (E): CB 29.326 29.326 29.166 0.160 RESID 59 (E): H 7.794 7.794 8.461 -0.667 RESID 60 (K): N 119.911 119.911 119.096 0.815 RESID 60 (K): HA 4.108 4.108 4.232 -0.124 RESID 60 (K): CA 58.555 58.555 57.297 1.258 RESID 60 (K): CB 32.063 32.063 32.041 0.022 RESID 60 (K): H 8.246 8.246 7.802 0.444 RESID 61 (D): N 119.142 119.142 117.540 1.602 RESID 61 (D): HA 4.970 4.970 4.697 0.273 RESID 61 (D): CA 53.779 53.779 54.116 -0.337 RESID 61 (D): CB 41.887 41.887 40.676 1.211 RESID 61 (D): H 7.235 7.235 7.645 -0.410 RESID 62 (G): N 105.820 105.820 107.670 -1.850 RESID 62 (G): CA 46.042 46.042 45.913 0.129 RESID 62 (G): H 7.742 7.742 7.535 0.207 RESID 63 (I): N 123.074 123.074 119.342 3.732 RESID 63 (I): HA 4.338 4.338 4.219 0.119 RESID 63 (I): CA 59.530 59.530 60.209 -0.679 RESID 63 (I): CB 38.518 38.518 39.405 -0.887 RESID 63 (I): H 7.870 7.870 7.758 0.112 RESID 64 (T): N 123.510 123.510 122.913 0.597 RESID 64 (T): HA 4.316 4.316 4.371 -0.055 RESID 64 (T): CA 63.015 63.015 62.439 0.576 RESID 64 (T): CB 70.376 70.376 69.388 0.988 RESID 64 (T): H 8.200 8.200 8.670 -0.470 RESID 65 (V): N 128.299 128.299 128.033 0.266 RESID 65 (V): HA 5.048 5.048 4.148 0.900 RESID 65 (V): CA 61.047 61.047 61.041 0.006 RESID 65 (V): CB 33.117 33.117 31.986 1.131 RESID 65 (V): H 8.919 8.919 8.675 0.244 RESID 66 (V): N 129.962 129.962 129.722 0.240 RESID 66 (V): HA 3.927 3.927 3.919 0.008 RESID 66 (V): CA 60.683 60.683 61.214 -0.531 RESID 66 (V): CB 33.620 33.620 30.917 2.703 RESID 66 (V): H 9.145 9.145 7.877 1.268 RESID 67 (D): N 126.437 126.437 123.750 2.687 RESID 67 (D): HA 5.319 5.319 4.705 0.614 RESID 67 (D): CA 54.170 54.170 51.640 2.530 RESID 67 (D): CB 43.071 43.071 40.993 2.078 RESID 67 (D): H 8.099 8.099 7.155 0.944 RESID 68 (W): N 125.863 125.863 121.254 4.609 RESID 68 (W): HA 5.540 5.540 4.750 0.790 RESID 68 (W): CA 51.631 51.631 53.925 -2.293 RESID 68 (W): CB 30.303 30.303 32.096 -1.793 RESID 68 (W): H 8.305 8.305 7.382 0.923 RESID 69 (P): HA 3.985 3.985 4.506 -0.521 RESID 69 (P): CA 62.943 62.943 62.971 -0.028 RESID 69 (P): CB 31.544 31.544 30.402 1.142 RESID 70 (F): N 113.153 113.153 117.414 -4.261 RESID 70 (F): HA 4.760 4.760 4.489 0.271 RESID 70 (F): CA 56.067 56.067 56.310 -0.243 RESID 70 (F): CB 39.334 39.334 38.567 0.767 RESID 70 (F): H 7.237 7.237 8.251 -1.014 RESID 71 (D): N 120.632 120.632 121.653 -1.021 RESID 71 (D): HA 4.282 4.282 4.632 -0.350 RESID 71 (D): CA 55.907 55.907 53.899 2.008 RESID 71 (D): CB 41.099 41.099 39.623 1.476 RESID 71 (D): H 8.514 8.514 8.069 0.445 RESID 73 (G): H 8.510 8.510 8.273 0.237 RESID 74 (A): N 123.138 123.138 125.048 -1.910 RESID 74 (A): HA 4.840 4.840 4.958 -0.118 RESID 74 (A): CA 50.106 50.106 50.092 0.014 RESID 74 (A): CB 20.264 20.264 20.584 -0.320 RESID 74 (A): H 7.833 7.833 7.818 0.015 RESID 75 (P): CB 31.456 31.456 31.048 0.408 RESID 79 (K): N 119.944 119.944 121.628 -1.684 RESID 79 (K): HA 3.940 3.940 4.395 -0.455 RESID 79 (K): CA 58.824 58.824 57.406 1.418 RESID 79 (K): CB 32.310 32.310 33.156 -0.845 RESID 79 (K): H 8.425 8.425 7.794 0.631 RESID 80 (V): N 116.231 116.231 119.658 -3.427 RESID 80 (V): HA 3.395 3.395 3.833 -0.438 RESID 80 (V): CA 64.913 64.913 64.999 -0.086 RESID 80 (V): CB 31.293 31.293 31.602 -0.309 RESID 80 (V): H 6.338 6.338 8.284 -1.946 RESID 81 (V): N 118.082 118.082 115.591 2.491 RESID 81 (V): HA 3.185 3.185 3.618 -0.433 RESID 81 (V): CA 68.624 68.624 66.365 2.259 RESID 81 (V): CB 31.645 31.645 31.074 0.571 RESID 81 (V): H 7.362 7.362 7.976 -0.614 RESID 82 (E): N 117.196 117.196 119.006 -1.810 RESID 82 (E): HA 3.936 3.936 4.002 -0.066 RESID 82 (E): CA 59.494 59.494 59.879 -0.385 RESID 82 (E): CB 29.451 29.451 29.005 0.446 RESID 82 (E): H 7.878 7.878 7.796 0.082 RESID 83 (D): N 121.828 121.828 120.297 1.531 RESID 83 (D): HA 4.239 4.239 4.266 -0.027 RESID 83 (D): CA 57.279 57.279 56.315 0.964 RESID 83 (D): CB 38.149 38.149 39.222 -1.073 RESID 83 (D): H 8.156 8.156 7.554 0.602 RESID 84 (W): N 124.374 124.374 122.127 2.247 RESID 84 (W): HA 4.924 4.924 4.227 0.697 RESID 84 (W): CA 60.022 60.022 60.646 -0.624 RESID 84 (W): CB 29.810 29.810 29.748 0.062 RESID 84 (W): H 8.939 8.939 8.132 0.807 RESID 85 (L): N 117.918 117.918 117.234 0.684 RESID 85 (L): HA 3.760 3.760 4.010 -0.250 RESID 85 (L): CA 57.998 57.998 57.611 0.387 RESID 85 (L): CB 41.329 41.329 40.279 1.050 RESID 85 (L): H 8.723 8.723 8.058 0.665 RESID 86 (S): N 114.182 114.182 114.992 -0.810 RESID 86 (S): HA 4.187 4.187 4.161 0.026 RESID 86 (S): CA 61.997 61.997 61.775 0.222 RESID 86 (S): CB 62.984 62.984 63.075 -0.091 RESID 86 (S): H 8.067 8.067 8.035 0.032 RESID 87 (L): N 125.441 125.441 123.276 2.165 RESID 87 (L): HA 4.210 4.210 4.106 0.104 RESID 87 (L): CA 58.937 58.937 58.120 0.818 RESID 87 (L): CB 42.579 42.579 41.579 1.000 RESID 87 (L): H 8.300 8.300 8.237 0.063 RESID 88 (V): N 116.784 116.784 118.826 -2.042 RESID 88 (V): HA 3.066 3.066 3.660 -0.594 RESID 88 (V): CA 66.385 66.385 67.163 -0.778 RESID 88 (V): CB 30.764 30.764 31.281 -0.517 RESID 88 (V): H 8.468 8.468 7.958 0.510 RESID 89 (K): N 118.569 118.569 118.398 0.171 RESID 89 (K): HA 4.025 4.025 4.356 -0.331 RESID 89 (K): CA 59.476 59.476 58.931 0.545 RESID 89 (K): CB 32.856 32.856 32.359 0.497 RESID 89 (K): H 7.652 7.652 8.597 -0.945 RESID 90 (A): N 119.043 119.043 121.588 -2.545 RESID 90 (A): HA 4.151 4.151 4.298 -0.147 RESID 90 (A): CA 55.045 55.045 54.013 1.032 RESID 90 (A): CB 18.454 18.454 19.667 -1.213 RESID 90 (A): H 7.616 7.616 7.912 -0.296 RESID 91 (K): N 117.654 117.654 120.471 -2.817 RESID 91 (K): HA 3.937 3.937 3.980 -0.043 RESID 91 (K): CA 57.754 57.754 59.030 -1.276 RESID 91 (K): CB 30.163 30.163 31.981 -1.818 RESID 91 (K): H 8.658 8.658 8.584 0.074 RESID 92 (F): N 113.471 113.471 118.423 -4.952 RESID 92 (F): HA 4.619 4.619 4.370 0.249 RESID 92 (F): CA 58.595 58.595 59.223 -0.628 RESID 92 (F): CB 37.684 37.684 39.033 -1.349 RESID 92 (F): H 7.472 7.472 8.480 -1.008 RESID 93 (C): N 117.138 117.138 118.677 -1.539 RESID 93 (C): HA 4.363 4.363 3.718 0.645 RESID 93 (C): CA 61.964 61.964 59.848 2.116 RESID 93 (C): CB 27.478 27.478 28.072 -0.594 RESID 93 (C): H 7.562 7.562 7.540 0.022 RESID 94 (E): N 118.594 118.594 119.961 -1.367 RESID 94 (E): HA 4.127 4.127 4.287 -0.160 RESID 94 (E): CA 58.041 58.041 56.606 1.435 RESID 94 (E): CB 30.073 30.073 30.005 0.068 RESID 94 (E): H 8.236 8.236 8.395 -0.159 RESID 95 (A): N 121.081 121.081 122.747 -1.666 RESID 95 (A): HA 4.877 4.877 4.726 0.151 RESID 95 (A): CA 49.369 49.369 49.181 0.188 RESID 95 (A): CB 18.124 18.124 20.621 -2.497 RESID 95 (A): H 7.898 7.898 7.522 0.376 RESID 96 (P): HA 4.823 4.823 4.401 0.422 RESID 96 (P): CA 63.967 63.967 63.333 0.634 RESID 96 (P): CB 31.556 31.556 30.466 1.090 RESID 97 (G): N 113.478 113.478 114.384 -0.906 RESID 97 (G): CA 45.699 45.699 45.889 -0.189 RESID 97 (G): H 9.198 9.198 8.392 0.806 RESID 98 (S): N 115.643 115.643 114.783 0.860 RESID 98 (S): HA 4.560 4.560 4.280 0.280 RESID 98 (S): CA 58.923 58.923 59.822 -0.899 RESID 98 (S): CB 64.427 64.427 64.056 0.371 RESID 98 (S): H 8.066 8.066 7.854 0.212 RESID 99 (C): N 115.484 115.484 116.560 -1.076 RESID 99 (C): HA 5.397 5.397 5.270 0.127 RESID 99 (C): CA 55.787 55.787 57.508 -1.722 RESID 99 (C): CB 29.985 29.985 32.085 -2.100 RESID 99 (C): H 7.532 7.532 8.439 -0.907 RESID 100 (V): N 128.065 128.065 120.139 7.926 RESID 100 (V): HA 4.308 4.308 4.460 -0.152 RESID 100 (V): CA 61.631 61.631 59.375 2.256 RESID 100 (V): CB 34.384 34.384 34.331 0.053 RESID 100 (V): H 8.392 8.392 8.589 -0.197 RESID 101 (A): N 130.346 130.346 131.316 -0.970 RESID 101 (A): HA 5.760 5.760 4.763 0.997 RESID 101 (A): CA 50.101 50.101 50.768 -0.667 RESID 101 (A): CB 21.118 21.118 19.366 1.752 RESID 101 (A): H 8.882 8.882 7.983 0.899 RESID 102 (V): N 120.866 120.866 119.027 1.839 RESID 102 (V): HA 5.623 5.623 4.681 0.942 RESID 102 (V): CA 58.795 58.795 59.913 -1.118 RESID 102 (V): CB 35.140 35.140 36.276 -1.136 RESID 102 (V): H 9.359 9.359 8.837 0.522 RESID 103 (H): N 120.019 120.019 123.973 -3.954 RESID 103 (H): HA 4.783 4.783 4.646 0.137 RESID 103 (H): CA 55.292 55.292 57.695 -2.403 RESID 103 (H): CB 33.032 33.032 30.971 2.061 RESID 103 (H): H 8.749 8.749 8.614 0.135 RESID 104 (C): N 118.175 118.175 124.582 -6.407 RESID 104 (C): HA 4.697 4.697 4.682 0.015 RESID 104 (C): CA 56.265 56.265 57.962 -1.697 RESID 104 (C): CB 33.179 33.179 31.157 2.022 RESID 104 (C): H 8.428 8.428 8.039 0.389 RESID 105 (V): N 125.962 125.962 126.087 -0.125 RESID 105 (V): HA 4.219 4.219 3.925 0.294 RESID 105 (V): CA 66.483 66.483 64.496 1.988 RESID 105 (V): CB 32.383 32.383 32.394 -0.011 RESID 105 (V): H 8.422 8.422 8.758 -0.336 RESID 106 (A): N 123.180 123.180 119.688 3.492 RESID 106 (A): HA 4.695 4.695 4.448 0.247 RESID 106 (A): CA 52.862 52.862 52.258 0.604 RESID 106 (A): CB 20.123 20.123 19.695 0.428 RESID 106 (A): H 9.997 9.997 8.496 1.501 RESID 107 (G): N 109.076 109.076 106.498 2.578 RESID 107 (G): CA 46.619 46.619 44.508 2.111 RESID 107 (G): H 8.019 8.019 7.893 0.126 RESID 108 (L): N 117.413 117.413 123.226 -5.813 RESID 108 (L): HA 4.464 4.464 3.776 0.688 RESID 108 (L): CA 55.782 55.782 55.229 0.553 RESID 108 (L): CB 45.820 45.820 41.522 4.298 RESID 108 (L): H 7.598 7.598 8.365 -0.767 RESID 109 (G): N 111.143 111.143 107.321 3.822 RESID 109 (G): CA 47.641 47.641 47.569 0.072 RESID 109 (G): H 10.576 10.576 8.711 1.865 RESID 110 (R): N 127.464 127.464 123.294 4.170 RESID 110 (R): HA 3.555 3.555 3.784 -0.229 RESID 110 (R): CA 60.426 60.426 58.822 1.604 RESID 110 (R): CB 32.183 32.183 29.436 2.747 RESID 110 (R): H 10.234 10.234 8.346 1.888 RESID 112 (P): HA 3.884 3.884 4.205 -0.321 RESID 112 (P): CA 66.532 66.532 65.515 1.017 RESID 112 (P): CB 30.909 30.909 31.483 -0.574 RESID 113 (V): N 116.720 116.720 119.373 -2.653 RESID 113 (V): HA 3.560 3.560 3.645 -0.085 RESID 113 (V): CA 66.730 66.730 66.066 0.664 RESID 113 (V): CB 30.523 30.523 31.351 -0.828 RESID 113 (V): H 8.340 8.340 8.369 -0.029 RESID 114 (L): N 119.045 119.045 120.019 -0.974 RESID 114 (L): HA 3.658 3.658 4.383 -0.725 RESID 114 (L): CA 58.030 58.030 58.229 -0.199 RESID 114 (L): CB 38.799 38.799 41.267 -2.468 RESID 114 (L): H 6.990 6.990 8.331 -1.341 RESID 115 (V): N 120.270 120.270 116.171 4.099 RESID 115 (V): HA 3.043 3.043 3.389 -0.346 RESID 115 (V): CA 67.509 67.509 66.067 1.442 RESID 115 (V): CB 30.787 30.787 31.076 -0.289 RESID 115 (V): H 7.188 7.188 7.707 -0.519 RESID 116 (A): N 121.280 121.280 123.544 -2.264 RESID 116 (A): HA 3.761 3.761 4.067 -0.306 RESID 116 (A): CA 55.857 55.857 55.157 0.700 RESID 116 (A): CB 17.868 17.868 18.584 -0.716 RESID 116 (A): H 8.649 8.649 8.642 0.007 RESID 117 (L): N 116.557 116.557 120.398 -3.841 RESID 117 (L): HA 3.768 3.768 3.839 -0.071 RESID 117 (L): CA 58.360 58.360 57.775 0.585 RESID 117 (L): CB 43.067 43.067 40.839 2.228 RESID 117 (L): H 8.048 8.048 7.487 0.561 RESID 118 (A): N 119.916 119.916 119.798 0.118 RESID 118 (A): HA 4.069 4.069 3.529 0.540 RESID 118 (A): CA 55.364 55.364 54.288 1.076 RESID 118 (A): CB 18.627 18.627 17.340 1.287 RESID 118 (A): H 7.691 7.691 6.791 0.900 RESID 119 (L): N 116.962 116.962 120.081 -3.119 RESID 119 (L): HA 3.875 3.875 4.024 -0.149 RESID 119 (L): CA 58.425 58.425 57.493 0.932 RESID 119 (L): CB 39.785 39.785 41.728 -1.944 RESID 119 (L): H 7.988 7.988 7.458 0.530 RESID 120 (I): N 123.209 123.209 119.083 4.126 RESID 120 (I): HA 4.749 4.749 3.884 0.865 RESID 120 (I): CA 64.104 64.104 64.277 -0.173 RESID 120 (I): CB 39.242 39.242 37.600 1.642 RESID 120 (I): H 8.643 8.643 8.406 0.237 RESID 121 (E): N 121.219 121.219 118.538 2.681 RESID 121 (E): HA 4.508 4.508 3.934 0.574 RESID 121 (E): CA 59.139 59.139 59.081 0.058 RESID 121 (E): CB 29.233 29.233 28.905 0.328 RESID 121 (E): H 8.680 8.680 7.784 0.896 RESID 122 (S): N 114.306 114.306 112.005 2.301 RESID 122 (S): HA 4.783 4.783 4.221 0.562 RESID 122 (S): CA 58.581 58.581 59.887 -1.306 RESID 122 (S): CB 64.656 64.656 63.669 0.987 RESID 122 (S): H 7.834 7.834 7.804 0.030 RESID 123 (G): N 108.666 108.666 109.333 -0.667 RESID 123 (G): CA 45.080 45.080 44.482 0.598 RESID 123 (G): H 7.902 7.902 7.753 0.149 RESID 124 (M): N 123.358 123.358 119.975 3.383 RESID 124 (M): HA 4.258 4.258 4.617 -0.359 RESID 124 (M): CA 56.698 56.698 53.591 3.107 RESID 124 (M): CB 34.104 34.104 35.528 -1.424 RESID 124 (M): H 7.970 7.970 7.396 0.574 RESID 125 (K): N 125.848 125.848 124.062 1.786 RESID 125 (K): HA 4.294 4.294 4.355 -0.061 RESID 125 (K): CA 56.909 56.909 56.407 0.502 RESID 125 (K): CB 32.737 32.737 32.103 0.633 RESID 125 (K): H 8.903 8.903 8.418 0.485 RESID 126 (Y): N 124.016 124.016 128.034 -4.018 RESID 126 (Y): HA 4.060 4.060 3.927 0.133 RESID 126 (Y): CA 61.734 61.734 62.447 -0.713 RESID 126 (Y): CB 37.942 37.942 37.797 0.145 RESID 126 (Y): H 9.242 9.242 9.137 0.105 RESID 127 (E): N 119.702 119.702 118.031 1.671 RESID 127 (E): HA 3.393 3.393 3.196 0.197 RESID 127 (E): CA 60.215 60.215 59.578 0.637 RESID 127 (E): CB 28.985 28.985 28.573 0.412 RESID 127 (E): H 9.102 9.102 8.618 0.484 RESID 128 (D): N 118.661 118.661 119.244 -0.583 RESID 128 (D): HA 4.411 4.411 4.322 0.089 RESID 128 (D): CA 56.574 56.574 56.886 -0.312 RESID 128 (D): CB 40.106 40.106 40.512 -0.406 RESID 128 (D): H 6.782 6.782 8.031 -1.249 RESID 129 (A): N 125.068 125.068 122.465 2.603 RESID 129 (A): HA 4.227 4.227 3.987 0.240 RESID 129 (A): CA 55.412 55.412 55.222 0.190 RESID 129 (A): CB 18.312 18.312 18.384 -0.072 RESID 129 (A): H 8.365 8.365 8.427 -0.062 RESID 130 (I): N 115.533 115.533 119.458 -3.925 RESID 130 (I): HA 3.491 3.491 3.650 -0.159 RESID 130 (I): CA 64.116 64.116 62.830 1.286 RESID 130 (I): CB 36.786 36.786 36.375 0.411 RESID 130 (I): H 8.044 8.044 8.258 -0.214 RESID 131 (Q): N 118.503 118.503 117.939 0.564 RESID 131 (Q): HA 4.016 4.016 3.987 0.029 RESID 131 (Q): CA 58.791 58.791 58.382 0.409 RESID 131 (Q): CB 28.439 28.439 27.920 0.519 RESID 131 (Q): H 7.426 7.426 7.948 -0.522 RESID 132 (F): N 120.679 120.679 121.457 -0.778 RESID 132 (F): HA 4.323 4.323 4.266 0.057 RESID 132 (F): CA 60.175 60.175 60.384 -0.209 RESID 132 (F): CB 39.850 39.850 39.138 0.712 RESID 132 (F): H 8.416 8.416 7.796 0.620 RESID 133 (I): N 116.466 116.466 116.018 0.448 RESID 133 (I): HA 3.489 3.489 3.638 -0.149 RESID 133 (I): CA 63.997 63.997 64.121 -0.123 RESID 133 (I): CB 37.561 37.561 37.688 -0.127 RESID 133 (I): H 7.964 7.964 8.198 -0.234 RESID 134 (R): N 119.204 119.204 119.372 -0.168 RESID 134 (R): HA 4.322 4.322 4.184 0.138 RESID 134 (R): CA 59.160 59.160 58.516 0.644 RESID 134 (R): CB 30.212 30.212 30.707 -0.495 RESID 134 (R): H 8.449 8.449 8.382 0.067 RESID 135 (Q): N 117.511 117.511 118.429 -0.918 RESID 135 (Q): HA 4.037 4.037 4.200 -0.163 RESID 135 (Q): CA 58.337 58.337 58.025 0.312 RESID 135 (Q): CB 28.439 28.439 28.270 0.169 RESID 135 (Q): H 7.829 7.829 7.970 -0.141 RESID 136 (K): N 116.364 116.364 117.165 -0.801 RESID 136 (K): HA 4.294 4.294 3.962 0.332 RESID 136 (K): CA 56.209 56.209 57.922 -1.712 RESID 136 (K): CB 32.979 32.979 32.367 0.612 RESID 136 (K): H 7.280 7.280 7.928 -0.648 RESID 139 (G): CA 44.845 44.845 45.774 -0.929 RESID 140 (A): N 121.841 121.841 122.818 -0.977 RESID 140 (A): HA 4.356 4.356 4.188 0.168 RESID 140 (A): CA 53.327 53.327 53.582 -0.255 RESID 140 (A): CB 19.574 19.574 19.541 0.033 RESID 140 (A): H 7.553 7.553 8.100 -0.547 RESID 141 (I): N 113.228 113.228 116.721 -3.493 RESID 141 (I): HA 3.338 3.338 4.070 -0.732 RESID 141 (I): CA 65.889 65.889 59.795 6.094 RESID 141 (I): CB 34.188 34.188 38.364 -4.176 RESID 141 (I): H 8.744 8.744 8.295 0.449 RESID 142 (N): N 126.808 126.808 117.653 9.155 RESID 142 (N): HA 4.723 4.723 4.471 0.252 RESID 142 (N): CA 52.083 52.083 55.347 -3.264 RESID 142 (N): CB 37.930 37.930 38.990 -1.060 RESID 142 (N): H 8.538 8.538 8.014 0.524 RESID 144 (K): HA 4.167 4.167 3.934 0.233 RESID 145 (Q): N 120.931 120.931 117.629 3.302 RESID 145 (Q): HA 3.735 3.735 3.971 -0.236 RESID 145 (Q): CA 58.835 58.835 58.432 0.403 RESID 145 (Q): CB 27.803 27.803 27.672 0.131 RESID 145 (Q): H 8.737 8.737 8.529 0.208 RESID 146 (L): N 122.433 122.433 119.827 2.606 RESID 146 (L): HA 3.975 3.975 4.208 -0.233 RESID 146 (L): CA 59.013 59.013 58.351 0.662 RESID 146 (L): CB 41.796 41.796 42.101 -0.305 RESID 146 (L): H 8.917 8.917 7.914 1.003 RESID 147 (T): N 115.378 115.378 112.805 2.573 RESID 147 (T): HA 3.936 3.936 3.878 0.058 RESID 147 (T): CA 66.512 66.512 66.326 0.186 RESID 147 (T): CB 68.865 68.865 68.790 0.075 RESID 147 (T): H 7.948 7.948 7.814 0.134 RESID 148 (Y): N 120.402 120.402 123.383 -2.981 RESID 148 (Y): HA 4.082 4.082 4.108 -0.026 RESID 148 (Y): CA 61.195 61.195 61.568 -0.373 RESID 148 (Y): CB 37.977 37.977 38.425 -0.448 RESID 148 (Y): H 7.366 7.366 8.481 -1.115 RESID 149 (L): N 119.957 119.957 118.808 1.149 RESID 149 (L): HA 3.728 3.728 3.582 0.146 RESID 149 (L): CA 57.541 57.541 56.517 1.024 RESID 149 (L): CB 42.563 42.563 40.694 1.869 RESID 149 (L): H 7.968 7.968 7.525 0.443 RESID 150 (E): N 120.132 120.132 117.091 3.041 RESID 150 (E): HA 2.383 2.383 3.531 -1.148 RESID 150 (E): CA 58.462 58.462 58.721 -0.259 RESID 150 (E): CB 29.581 29.581 29.645 -0.064 RESID 150 (E): H 8.305 8.305 7.419 0.886 RESID 151 (K): N 114.600 114.600 116.066 -1.466 RESID 151 (K): HA 4.071 4.071 4.145 -0.074 RESID 151 (K): CA 55.632 55.632 56.701 -1.069 RESID 151 (K): CB 32.947 32.947 33.355 -0.408 RESID 151 (K): H 7.106 7.106 7.376 -0.270 RESID 152 (Y): N 123.664 123.664 122.045 1.619 RESID 152 (Y): HA 3.775 3.775 4.133 -0.358 RESID 152 (Y): CA 59.659 59.659 58.949 0.710 RESID 152 (Y): CB 38.245 38.245 38.649 -0.404 RESID 152 (Y): H 7.187 7.187 7.445 -0.258 RESID 153 (R): N 130.321 130.321 127.249 3.072 RESID 153 (R): HA 4.765 4.765 4.584 0.181 RESID 153 (R): CA 51.513 51.513 52.132 -0.619 RESID 153 (R): CB 30.180 30.180 31.531 -1.351 RESID 153 (R): H 7.760 7.760 8.116 -0.356 RESID 154 (P): HA 4.640 4.640 4.662 -0.022 RESID 154 (P): CA 62.055 62.055 62.811 -0.756 RESID 154 (P): CB 33.603 33.603 31.908 1.695 RESID 155 (K): N 122.066 122.066 122.283 -0.217 RESID 155 (K): HA 4.438 4.438 4.238 0.200 RESID 155 (K): CA 55.923 55.923 56.178 -0.255 RESID 155 (K): CB 33.443 33.443 32.343 1.100 RESID 155 (K): H 9.586 9.586 8.343 1.243 RESID 156 (Q): N 117.702 117.702 115.103 2.599 RESID 156 (Q): HA 4.366 4.366 4.104 0.262 RESID 156 (Q): CA 56.549 56.549 57.036 -0.487 RESID 156 (Q): CB 26.728 26.728 25.809 0.919 RESID 156 (Q): H 8.334 8.334 8.204 0.130 RESID 157 (R): N 117.466 117.466 118.704 -1.238 RESID 157 (R): HA 4.155 4.155 4.345 -0.190 RESID 157 (R): CA 58.022 58.022 57.697 0.326 RESID 157 (R): CB 30.769 30.769 30.967 -0.198 RESID 157 (R): H 8.983 8.983 8.635 0.348 RESID 158 (L): N 117.973 117.973 117.506 0.467 RESID 158 (L): HA 4.629 4.629 4.302 0.327 RESID 158 (L): CA 53.469 53.469 55.774 -2.305 RESID 158 (L): CB 41.505 41.505 42.684 -1.179 RESID 158 (L): H 8.123 8.123 7.768 0.355 RESID 161 (K): HA 4.113 4.113 4.355 -0.242 RESID 161 (K): CA 56.487 56.487 54.473 2.014 RESID 161 (K): CB 33.174 33.174 35.073 -1.899 RESID 161 (K): H 7.856 7.856 7.938 -0.082 N HA C CA CB H RESID 8 (A): 0.842 -0.271 ----- 1.210 -1.521 0.174 RESID 9 (P): ----- 0.248 ----- 0.199 -0.231 ----- RESID 10 (V): -1.250 -0.105 ----- -0.237 0.765 -0.072 RESID 11 (E): 0.208 0.035 ----- -0.399 0.924 -0.155 RESID 12 (V): -0.899 -0.246 ----- 1.475 1.185 0.339 RESID 13 (S): -2.011 0.468 ----- -1.916 1.514 0.302 RESID 14 (Y): -3.403 -0.023 ----- 0.642 1.637 -0.582 RESID 15 (K): 5.805 -0.593 ----- -0.147 -2.387 0.729 RESID 16 (H): 3.266 -0.267 ----- 1.483 0.370 0.640 RESID 17 (M): 4.910 -2.446 ----- -0.474 -0.722 0.701 RESID 18 (R): 0.429 -0.492 ----- 0.239 0.407 -2.739 RESID 19 (F): -1.757 0.531 ----- 0.410 0.515 -0.188 RESID 20 (L): 1.997 -0.109 ----- -1.565 2.113 -0.853 RESID 21 (I): 4.462 -0.166 ----- 1.790 1.102 0.162 RESID 25 (P): ----- -0.022 ----- -1.682 0.552 ----- RESID 26 (T): 15.700 ----- ----- ----- ----- -1.467 RESID 28 (A): ----- 0.223 ----- -0.079 0.270 ----- RESID 29 (T): -6.204 0.435 ----- -1.185 -1.252 0.043 RESID 30 (L): 2.443 0.039 ----- 0.110 2.140 -0.466 RESID 31 (S): -2.355 ----- ----- ----- ----- -1.369 RESID 32 (T): -0.269 -0.024 ----- -1.255 -0.235 -0.329 RESID 33 (F): 1.200 -0.015 ----- 0.408 1.377 -0.009 RESID 34 (I): 0.099 0.258 ----- 1.617 -5.613 -0.106 RESID 35 (E): -0.214 -0.039 ----- 0.001 0.398 -0.021 RESID 36 (D): 0.627 0.076 ----- 0.781 -0.235 -0.281 RESID 37 (L): 2.453 -0.481 ----- 0.708 -1.131 0.421 RESID 38 (K): -2.285 0.008 ----- -0.100 -0.409 0.438 RESID 39 (K): 4.360 0.063 ----- 0.585 0.364 -0.076 RESID 40 (Y): -4.750 0.058 ----- 0.175 1.131 -0.304 RESID 41 (G): 4.975 ----- ----- 1.807 ----- 0.431 RESID 42 (A): 0.991 0.111 ----- 0.355 -0.987 0.264 RESID 43 (T): -4.527 0.081 ----- -0.211 0.725 -0.582 RESID 44 (T): 1.571 0.221 ----- 0.330 0.327 0.020 RESID 45 (V): 2.862 0.170 ----- 0.243 2.376 0.262 RESID 46 (V): 7.117 -0.016 ----- -0.798 2.780 0.191 RESID 47 (R): 9.654 0.221 ----- -1.063 0.898 0.848 RESID 49 (C): ----- -0.719 ----- -2.014 12.778 ----- RESID 50 (E): -6.430 -0.085 ----- 0.062 1.338 0.416 RESID 51 (V): 3.293 -0.801 ----- 2.102 -0.228 0.288 RESID 52 (T): 3.542 0.188 ----- -0.478 0.959 0.834 RESID 53 (Y): -5.006 -0.011 ----- -1.758 -0.244 -0.670 RESID 54 (D): -3.741 0.254 ----- -0.809 -0.846 0.942 RESID 55 (K): 1.561 0.296 ----- 1.626 1.241 0.298 RESID 56 (T): 1.963 -0.430 ----- 4.836 -1.285 0.412 RESID 57 (P): ----- -0.162 ----- 0.390 0.086 ----- RESID 58 (L): -1.170 0.043 ----- 1.554 0.308 -1.311 RESID 59 (E): 1.146 0.309 ----- 0.431 0.160 -0.667 RESID 60 (K): 0.815 -0.124 ----- 1.258 0.022 0.444 RESID 61 (D): 1.602 0.273 ----- -0.337 1.211 -0.410 RESID 62 (G): -1.850 ----- ----- 0.129 ----- 0.207 RESID 63 (I): 3.732 0.119 ----- -0.679 -0.887 0.112 RESID 64 (T): 0.597 -0.055 ----- 0.576 0.988 -0.470 RESID 65 (V): 0.266 0.900 ----- 0.006 1.131 0.244 RESID 66 (V): 0.240 0.008 ----- -0.531 2.703 1.268 RESID 67 (D): 2.687 0.614 ----- 2.530 2.078 0.944 RESID 68 (W): 4.609 0.790 ----- -2.293 -1.793 0.923 RESID 69 (P): ----- -0.521 ----- -0.028 1.142 ----- RESID 70 (F): -4.261 0.271 ----- -0.243 0.767 -1.014 RESID 71 (D): -1.021 -0.350 ----- 2.008 1.476 0.445 RESID 73 (G): ----- ----- ----- ----- ----- 0.237 RESID 74 (A): -1.910 -0.118 ----- 0.014 -0.320 0.015 RESID 75 (P): ----- ----- ----- ----- 0.408 ----- RESID 79 (K): -1.684 -0.455 ----- 1.418 -0.845 0.631 RESID 80 (V): -3.427 -0.438 ----- -0.086 -0.309 -1.946 RESID 81 (V): 2.491 -0.433 ----- 2.259 0.571 -0.614 RESID 82 (E): -1.810 -0.066 ----- -0.385 0.446 0.082 RESID 83 (D): 1.531 -0.027 ----- 0.964 -1.073 0.602 RESID 84 (W): 2.247 0.697 ----- -0.624 0.062 0.807 RESID 85 (L): 0.684 -0.250 ----- 0.387 1.050 0.665 RESID 86 (S): -0.810 0.026 ----- 0.222 -0.091 0.032 RESID 87 (L): 2.165 0.104 ----- 0.818 1.000 0.063 RESID 88 (V): -2.042 -0.594 ----- -0.778 -0.517 0.510 RESID 89 (K): 0.171 -0.331 ----- 0.545 0.497 -0.945 RESID 90 (A): -2.545 -0.147 ----- 1.032 -1.213 -0.296 RESID 91 (K): -2.817 -0.043 ----- -1.276 -1.818 0.074 RESID 92 (F): -4.952 0.249 ----- -0.628 -1.349 -1.008 RESID 93 (C): -1.539 0.645 ----- 2.116 -0.594 0.022 RESID 94 (E): -1.367 -0.160 ----- 1.435 0.068 -0.159 RESID 95 (A): -1.666 0.151 ----- 0.188 -2.497 0.376 RESID 96 (P): ----- 0.422 ----- 0.634 1.090 ----- RESID 97 (G): -0.906 ----- ----- -0.189 ----- 0.806 RESID 98 (S): 0.860 0.280 ----- -0.899 0.371 0.212 RESID 99 (C): -1.076 0.127 ----- -1.722 -2.100 -0.907 RESID 100 (V): 7.926 -0.152 ----- 2.256 0.053 -0.197 RESID 101 (A): -0.970 0.997 ----- -0.667 1.752 0.899 RESID 102 (V): 1.839 0.942 ----- -1.118 -1.136 0.522 RESID 103 (H): -3.954 0.137 ----- -2.403 2.061 0.135 RESID 104 (C): -6.407 0.015 ----- -1.697 2.022 0.389 RESID 105 (V): -0.125 0.294 ----- 1.988 -0.011 -0.336 RESID 106 (A): 3.492 0.247 ----- 0.604 0.428 1.501 RESID 107 (G): 2.578 ----- ----- 2.111 ----- 0.126 RESID 108 (L): -5.813 0.688 ----- 0.553 4.298 -0.767 RESID 109 (G): 3.822 ----- ----- 0.072 ----- 1.865 RESID 110 (R): 4.170 -0.229 ----- 1.604 2.747 1.888 RESID 112 (P): ----- -0.321 ----- 1.017 -0.574 ----- RESID 113 (V): -2.653 -0.085 ----- 0.664 -0.828 -0.029 RESID 114 (L): -0.974 -0.725 ----- -0.199 -2.468 -1.341 RESID 115 (V): 4.099 -0.346 ----- 1.442 -0.289 -0.519 RESID 116 (A): -2.264 -0.306 ----- 0.700 -0.716 0.007 RESID 117 (L): -3.841 -0.071 ----- 0.585 2.228 0.561 RESID 118 (A): 0.118 0.540 ----- 1.076 1.287 0.900 RESID 119 (L): -3.119 -0.149 ----- 0.932 -1.944 0.530 RESID 120 (I): 4.126 0.865 ----- -0.173 1.642 0.237 RESID 121 (E): 2.681 0.574 ----- 0.058 0.328 0.896 RESID 122 (S): 2.301 0.562 ----- -1.306 0.987 0.030 RESID 123 (G): -0.667 ----- ----- 0.598 ----- 0.149 RESID 124 (M): 3.383 -0.359 ----- 3.107 -1.424 0.574 RESID 125 (K): 1.786 -0.061 ----- 0.502 0.633 0.485 RESID 126 (Y): -4.018 0.133 ----- -0.713 0.145 0.105 RESID 127 (E): 1.671 0.197 ----- 0.637 0.412 0.484 RESID 128 (D): -0.583 0.089 ----- -0.312 -0.406 -1.249 RESID 129 (A): 2.603 0.240 ----- 0.190 -0.072 -0.062 RESID 130 (I): -3.925 -0.159 ----- 1.286 0.411 -0.214 RESID 131 (Q): 0.564 0.029 ----- 0.409 0.519 -0.522 RESID 132 (F): -0.778 0.057 ----- -0.209 0.712 0.620 RESID 133 (I): 0.448 -0.149 ----- -0.123 -0.127 -0.234 RESID 134 (R): -0.168 0.138 ----- 0.644 -0.495 0.067 RESID 135 (Q): -0.918 -0.163 ----- 0.312 0.169 -0.141 RESID 136 (K): -0.801 0.332 ----- -1.712 0.612 -0.648 RESID 139 (G): ----- ----- ----- -0.929 ----- ----- RESID 140 (A): -0.977 0.168 ----- -0.255 0.033 -0.547 RESID 141 (I): -3.493 -0.732 ----- 6.094 -4.176 0.449 RESID 142 (N): 9.155 0.252 ----- -3.264 -1.060 0.524 RESID 144 (K): ----- 0.233 ----- ----- ----- ----- RESID 145 (Q): 3.302 -0.236 ----- 0.403 0.131 0.208 RESID 146 (L): 2.606 -0.233 ----- 0.662 -0.305 1.003 RESID 147 (T): 2.573 0.058 ----- 0.186 0.075 0.134 RESID 148 (Y): -2.981 -0.026 ----- -0.373 -0.448 -1.115 RESID 149 (L): 1.149 0.146 ----- 1.024 1.869 0.443 RESID 150 (E): 3.041 -1.148 ----- -0.259 -0.064 0.886 RESID 151 (K): -1.466 -0.074 ----- -1.069 -0.408 -0.270 RESID 152 (Y): 1.619 -0.358 ----- 0.710 -0.404 -0.258 RESID 153 (R): 3.072 0.181 ----- -0.619 -1.351 -0.356 RESID 154 (P): ----- -0.022 ----- -0.756 1.695 ----- RESID 155 (K): -0.217 0.200 ----- -0.255 1.100 1.243 RESID 156 (Q): 2.599 0.262 ----- -0.487 0.919 0.130 RESID 157 (R): -1.238 -0.190 ----- 0.326 -0.198 0.348 RESID 158 (L): 0.467 0.327 ----- -2.305 -1.179 0.355 RESID 161 (K): ----- -0.242 ----- 2.014 -1.899 -0.082 DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 125 Average Difference: -0.440 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 145 Average Difference: -0.056 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 135 Average Difference: -0.226 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.759 ppm Count: 129 Average Difference: -0.249 +/- 1.748 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 127 Average Difference: -0.068 +/- 0.698 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (P): HA 4.347 4.347 4.450 -0.103 RESID 7 (P): CA 62.538 62.538 62.691 -0.153 RESID 7 (P): CB 31.792 31.792 32.724 -0.932 RESID 8 (A): N 126.708 126.708 127.797 -1.089 RESID 8 (A): HA 4.611 4.611 4.947 -0.336 RESID 8 (A): CA 50.308 50.308 49.067 1.241 RESID 8 (A): CB 18.205 18.205 19.032 -0.827 RESID 8 (A): H 8.399 8.399 8.322 0.077 RESID 9 (P): HA 4.651 4.651 4.346 0.305 RESID 9 (P): CA 62.583 62.583 62.279 0.304 RESID 9 (P): CB 32.511 32.511 32.644 -0.133 RESID 10 (V): N 118.581 118.581 119.974 -1.393 RESID 10 (V): HA 4.301 4.301 4.339 -0.038 RESID 10 (V): CA 60.833 60.833 61.026 -0.194 RESID 10 (V): CB 34.677 34.677 34.361 0.315 RESID 10 (V): H 8.025 8.025 7.992 0.033 RESID 11 (E): N 129.673 129.673 129.577 0.096 RESID 11 (E): HA 5.085 5.085 5.029 0.056 RESID 11 (E): CA 54.747 54.747 54.987 -0.240 RESID 11 (E): CB 32.129 32.129 30.864 1.265 RESID 11 (E): H 8.723 8.723 8.788 -0.065 RESID 12 (V): N 127.093 127.093 128.424 -1.331 RESID 12 (V): HA 4.283 4.283 4.475 -0.192 RESID 12 (V): CA 61.596 61.596 59.836 1.760 RESID 12 (V): CB 34.546 34.546 33.471 1.075 RESID 12 (V): H 9.247 9.247 9.018 0.229 RESID 13 (S): N 123.385 123.385 125.500 -2.115 RESID 13 (S): HA 5.302 5.302 4.765 0.537 RESID 13 (S): CA 56.409 56.409 58.273 -1.864 RESID 13 (S): CB 64.981 64.981 63.167 1.814 RESID 13 (S): H 9.001 9.001 8.461 0.540 RESID 14 (Y): N 124.413 124.413 127.410 -2.997 RESID 14 (Y): HA 4.537 4.537 4.433 0.104 RESID 14 (Y): CA 58.233 58.233 58.196 0.037 RESID 14 (Y): CB 41.579 41.579 39.830 1.749 RESID 14 (Y): H 8.347 8.347 8.608 -0.261 RESID 15 (K): N 125.130 125.130 118.632 6.498 RESID 15 (K): HA 3.399 3.399 3.964 -0.565 RESID 15 (K): CA 58.374 58.374 58.664 -0.291 RESID 15 (K): CB 29.894 29.894 32.376 -2.482 RESID 15 (K): H 8.820 8.820 8.363 0.457 RESID 16 (H): N 121.278 121.278 115.761 5.517 RESID 16 (H): HA 4.450 4.450 4.646 -0.196 RESID 16 (H): CA 56.738 56.738 55.491 1.247 RESID 16 (H): CB 30.229 30.229 31.299 -1.070 RESID 16 (H): H 8.784 8.784 8.195 0.589 RESID 17 (M): N 120.113 120.113 116.046 4.067 RESID 17 (M): HA 2.326 2.326 4.879 -2.553 RESID 17 (M): CA 54.714 54.714 53.518 1.196 RESID 17 (M): CB 34.848 34.848 35.349 -0.500 RESID 17 (M): H 8.106 8.106 7.606 0.500 RESID 18 (R): N 121.252 121.252 121.536 -0.284 RESID 18 (R): HA 4.839 4.839 5.109 -0.270 RESID 18 (R): CA 56.794 56.794 56.135 0.659 RESID 18 (R): CB 33.816 33.816 33.215 0.601 RESID 18 (R): H 5.904 5.904 8.381 -2.477 RESID 19 (F): N 121.195 121.195 122.712 -1.517 RESID 19 (F): HA 6.000 6.000 5.204 0.796 RESID 19 (F): CA 55.618 55.618 55.228 0.390 RESID 19 (F): CB 43.616 43.616 43.192 0.424 RESID 19 (F): H 9.178 9.178 9.338 -0.160 RESID 20 (L): N 123.804 123.804 121.931 1.873 RESID 20 (L): HA 5.110 5.110 5.204 -0.094 RESID 20 (L): CA 52.568 52.568 53.934 -1.366 RESID 20 (L): CB 46.883 46.883 44.764 2.119 RESID 20 (L): H 8.601 8.601 9.369 -0.768 RESID 21 (I): N 126.661 126.661 123.948 2.713 RESID 21 (I): HA 5.131 5.131 5.383 -0.252 RESID 21 (I): CA 60.828 60.828 58.829 1.999 RESID 21 (I): CB 38.209 38.209 37.538 0.670 RESID 21 (I): H 9.323 9.323 9.250 0.073 RESID 25 (P): HA 4.329 4.329 4.274 0.055 RESID 25 (P): CA 61.818 61.818 64.421 -2.603 RESID 25 (P): CB 32.524 32.524 32.435 0.089 RESID 26 (T): N 131.812 131.812 109.502 22.310 RESID 26 (T): H 6.781 6.781 7.372 -0.591 RESID 28 (A): HA 4.344 4.344 4.073 0.271 RESID 28 (A): CA 54.021 54.021 54.333 -0.312 RESID 28 (A): CB 19.183 19.183 18.948 0.235 RESID 29 (T): N 104.375 104.375 109.919 -5.544 RESID 29 (T): HA 4.847 4.847 4.338 0.509 RESID 29 (T): CA 60.370 60.370 61.925 -1.555 RESID 29 (T): CB 69.135 69.135 69.441 -0.306 RESID 29 (T): H 7.642 7.642 7.913 -0.271 RESID 30 (L): N 124.383 124.383 122.154 2.229 RESID 30 (L): HA 4.013 4.013 3.970 0.043 RESID 30 (L): CA 57.711 57.711 57.315 0.396 RESID 30 (L): CB 42.354 42.354 40.524 1.830 RESID 30 (L): H 7.356 7.356 7.927 -0.571 RESID 31 (S): N 111.792 111.792 115.320 -3.528 RESID 31 (S): H 6.915 6.915 8.523 -1.608 RESID 32 (T): N 116.374 116.374 117.743 -1.369 RESID 32 (T): HA 4.109 4.109 4.135 -0.026 RESID 32 (T): CA 65.142 65.142 66.824 -1.682 RESID 32 (T): CB 68.628 68.628 68.813 -0.185 RESID 32 (T): H 7.589 7.589 8.149 -0.560 RESID 33 (F): N 124.790 124.790 122.788 2.002 RESID 33 (F): HA 4.475 4.475 4.154 0.321 RESID 33 (F): CA 61.050 61.050 60.883 0.167 RESID 33 (F): CB 39.839 39.839 38.683 1.156 RESID 33 (F): H 7.644 7.644 7.922 -0.278 RESID 34 (I): N 117.776 117.776 118.781 -1.005 RESID 34 (I): HA 3.347 3.347 3.096 0.251 RESID 34 (I): CA 67.022 67.022 65.263 1.759 RESID 34 (I): CB 31.646 31.646 37.508 -5.862 RESID 34 (I): H 8.535 8.535 8.767 -0.232 RESID 35 (E): N 119.202 119.202 118.768 0.434 RESID 35 (E): HA 3.927 3.927 3.905 0.022 RESID 35 (E): CA 59.746 59.746 59.625 0.121 RESID 35 (E): CB 29.375 29.375 29.024 0.351 RESID 35 (E): H 7.512 7.512 7.724 -0.212 RESID 36 (D): N 121.117 121.117 120.836 0.281 RESID 36 (D): HA 4.554 4.554 4.496 0.058 RESID 36 (D): CA 57.938 57.938 57.120 0.818 RESID 36 (D): CB 40.119 40.119 40.771 -0.652 RESID 36 (D): H 8.049 8.049 7.941 0.108 RESID 37 (L): N 119.257 119.257 116.511 2.746 RESID 37 (L): HA 3.753 3.753 4.208 -0.455 RESID 37 (L): CA 58.503 58.503 57.563 0.940 RESID 37 (L): CB 39.960 39.960 41.146 -1.186 RESID 37 (L): H 8.016 8.016 7.528 0.488 RESID 38 (K): N 117.743 117.743 119.596 -1.853 RESID 38 (K): HA 4.098 4.098 4.162 -0.064 RESID 38 (K): CA 59.304 59.304 59.094 0.210 RESID 38 (K): CB 32.268 32.268 32.876 -0.608 RESID 38 (K): H 8.336 8.336 8.033 0.303 RESID 39 (K): N 122.164 122.164 118.148 4.016 RESID 39 (K): HA 4.156 4.156 4.079 0.077 RESID 39 (K): CA 59.433 59.433 58.820 0.613 RESID 39 (K): CB 32.411 32.411 32.058 0.353 RESID 39 (K): H 8.113 8.113 8.119 -0.006 RESID 40 (Y): N 114.347 114.347 118.883 -4.536 RESID 40 (Y): HA 4.395 4.395 4.312 0.083 RESID 40 (Y): CA 59.650 59.650 59.548 0.102 RESID 40 (Y): CB 39.696 39.696 38.398 1.298 RESID 40 (Y): H 7.626 7.626 7.909 -0.283 RESID 41 (G): N 109.921 109.921 105.028 4.893 RESID 41 (G): CA 46.766 46.766 45.022 1.744 RESID 41 (G): H 7.878 7.878 7.383 0.495 RESID 42 (A): N 123.757 123.757 122.622 1.135 RESID 42 (A): HA 5.158 5.158 4.926 0.232 RESID 42 (A): CA 51.138 51.138 50.809 0.329 RESID 42 (A): CB 19.909 19.909 20.763 -0.854 RESID 42 (A): H 8.544 8.544 8.087 0.457 RESID 43 (T): N 109.574 109.574 114.588 -5.014 RESID 43 (T): HA 4.479 4.479 4.483 -0.004 RESID 43 (T): CA 61.144 61.144 60.964 0.180 RESID 43 (T): CB 69.180 69.180 68.173 1.007 RESID 43 (T): H 7.969 7.969 8.896 -0.927 RESID 44 (T): N 118.101 118.101 116.806 1.295 RESID 44 (T): HA 5.226 5.226 5.096 0.130 RESID 44 (T): CA 62.061 62.061 61.327 0.734 RESID 44 (T): CB 72.595 72.595 72.654 -0.059 RESID 44 (T): H 7.458 7.458 7.363 0.095 RESID 45 (V): N 127.571 127.571 123.133 4.438 RESID 45 (V): HA 4.702 4.702 4.451 0.251 RESID 45 (V): CA 60.504 60.504 59.997 0.507 RESID 45 (V): CB 35.182 35.182 32.899 2.283 RESID 45 (V): H 9.398 9.398 9.069 0.329 RESID 46 (V): N 129.011 129.011 121.442 7.569 RESID 46 (V): HA 4.330 4.330 4.148 0.182 RESID 46 (V): CA 61.517 61.517 62.488 -0.971 RESID 46 (V): CB 32.232 32.232 30.226 2.006 RESID 46 (V): H 9.342 9.342 8.782 0.560 RESID 47 (R): N 129.852 129.852 118.921 10.931 RESID 47 (R): HA 4.295 4.295 4.042 0.253 RESID 47 (R): CA 56.019 56.019 57.477 -1.458 RESID 47 (R): CB 30.817 30.817 30.109 0.708 RESID 47 (R): H 9.037 9.037 7.715 1.322 RESID 49 (C): HA 3.934 3.934 4.883 -0.949 RESID 49 (C): CA 55.688 55.688 57.634 -1.946 RESID 49 (C): CB 41.121 41.121 29.094 12.027 RESID 50 (E): N 114.931 114.931 122.849 -7.918 RESID 50 (E): HA 4.086 4.086 4.341 -0.255 RESID 50 (E): CA 56.300 56.300 56.233 0.067 RESID 50 (E): CB 29.445 29.445 28.214 1.231 RESID 50 (E): H 8.669 8.669 8.540 0.129 RESID 51 (V): N 122.453 122.453 118.774 3.679 RESID 51 (V): HA 3.421 3.421 4.213 -0.792 RESID 51 (V): CA 64.120 64.120 62.111 2.009 RESID 51 (V): CB 32.030 32.030 32.293 -0.263 RESID 51 (V): H 8.356 8.356 8.077 0.279 RESID 52 (T): N 118.382 118.382 114.220 4.162 RESID 52 (T): HA 4.525 4.525 4.522 0.003 RESID 52 (T): CA 61.197 61.197 61.466 -0.269 RESID 52 (T): CB 69.429 69.429 69.135 0.294 RESID 52 (T): H 8.936 8.936 8.048 0.888 RESID 53 (Y): N 116.747 116.747 121.935 -5.188 RESID 53 (Y): HA 4.762 4.762 4.782 -0.020 RESID 53 (Y): CA 55.653 55.653 57.553 -1.900 RESID 53 (Y): CB 39.833 39.833 40.360 -0.527 RESID 53 (Y): H 7.040 7.040 7.753 -0.713 RESID 54 (D): N 123.720 123.720 127.904 -4.184 RESID 54 (D): HA 4.508 4.508 4.345 0.163 RESID 54 (D): CA 53.571 53.571 54.472 -0.901 RESID 54 (D): CB 41.364 41.364 41.653 -0.289 RESID 54 (D): H 9.280 9.280 8.315 0.965 RESID 55 (K): N 121.455 121.455 123.531 -2.076 RESID 55 (K): HA 4.519 4.519 4.148 0.371 RESID 55 (K): CA 56.944 56.944 55.831 1.113 RESID 55 (K): CB 32.940 32.940 31.653 1.287 RESID 55 (K): H 8.497 8.497 8.284 0.213 RESID 56 (T): N 120.743 120.743 118.017 2.726 RESID 56 (T): HA 4.120 4.120 4.626 -0.506 RESID 56 (T): CA 68.652 68.652 64.076 4.576 RESID 56 (T): CB 66.508 66.508 68.911 -2.403 RESID 56 (T): H 8.701 8.701 7.977 0.724 RESID 57 (P): HA 4.291 4.291 4.458 -0.167 RESID 57 (P): CA 65.833 65.833 65.550 0.283 RESID 57 (P): CB 31.390 31.390 31.270 0.120 RESID 58 (L): N 116.313 116.313 117.929 -1.616 RESID 58 (L): HA 4.054 4.054 3.987 0.067 RESID 58 (L): CA 59.142 59.142 57.626 1.516 RESID 58 (L): CB 40.354 40.354 40.080 0.274 RESID 58 (L): H 7.170 7.170 8.510 -1.340 RESID 59 (E): N 120.470 120.470 119.291 1.179 RESID 59 (E): HA 4.391 4.391 4.067 0.324 RESID 59 (E): CA 59.104 59.104 59.265 -0.161 RESID 59 (E): CB 29.326 29.326 29.474 -0.148 RESID 59 (E): H 7.794 7.794 8.559 -0.765 RESID 60 (K): N 119.911 119.911 118.878 1.033 RESID 60 (K): HA 4.108 4.108 4.237 -0.129 RESID 60 (K): CA 58.555 58.555 57.387 1.168 RESID 60 (K): CB 32.063 32.063 31.987 0.076 RESID 60 (K): H 8.246 8.246 7.812 0.434 RESID 61 (D): N 119.142 119.142 117.960 1.182 RESID 61 (D): HA 4.970 4.970 4.648 0.322 RESID 61 (D): CA 53.779 53.779 54.545 -0.766 RESID 61 (D): CB 41.887 41.887 40.973 0.914 RESID 61 (D): H 7.235 7.235 7.676 -0.441 RESID 62 (G): N 105.820 105.820 107.203 -1.383 RESID 62 (G): CA 46.042 46.042 45.410 0.632 RESID 62 (G): H 7.742 7.742 7.534 0.208 RESID 63 (I): N 123.074 123.074 120.498 2.576 RESID 63 (I): HA 4.338 4.338 4.128 0.210 RESID 63 (I): CA 59.530 59.530 60.515 -0.985 RESID 63 (I): CB 38.518 38.518 38.702 -0.184 RESID 63 (I): H 7.870 7.870 7.636 0.234 RESID 64 (T): N 123.510 123.510 123.575 -0.065 RESID 64 (T): HA 4.316 4.316 4.250 0.066 RESID 64 (T): CA 63.015 63.015 63.247 -0.232 RESID 64 (T): CB 70.376 70.376 68.892 1.484 RESID 64 (T): H 8.200 8.200 8.847 -0.647 RESID 65 (V): N 128.299 128.299 127.244 1.055 RESID 65 (V): HA 5.048 5.048 4.038 1.010 RESID 65 (V): CA 61.047 61.047 62.266 -1.219 RESID 65 (V): CB 33.117 33.117 32.450 0.667 RESID 65 (V): H 8.919 8.919 8.542 0.377 RESID 66 (V): N 129.962 129.962 129.775 0.187 RESID 66 (V): HA 3.927 3.927 4.039 -0.112 RESID 66 (V): CA 60.683 60.683 60.154 0.529 RESID 66 (V): CB 33.620 33.620 31.333 2.287 RESID 66 (V): H 9.145 9.145 8.129 1.016 RESID 67 (D): N 126.437 126.437 124.743 1.694 RESID 67 (D): HA 5.319 5.319 4.786 0.533 RESID 67 (D): CA 54.170 54.170 52.319 1.851 RESID 67 (D): CB 43.071 43.071 41.421 1.650 RESID 67 (D): H 8.099 8.099 7.807 0.292 RESID 68 (W): N 125.863 125.863 122.480 3.383 RESID 68 (W): HA 5.540 5.540 5.043 0.497 RESID 68 (W): CA 51.631 51.631 53.021 -1.390 RESID 68 (W): CB 30.303 30.303 30.757 -0.454 RESID 68 (W): H 8.305 8.305 7.977 0.328 RESID 69 (P): HA 3.985 3.985 4.570 -0.585 RESID 69 (P): CA 62.943 62.943 63.024 -0.081 RESID 69 (P): CB 31.544 31.544 30.899 0.645 RESID 70 (F): N 113.153 113.153 119.421 -6.268 RESID 70 (F): HA 4.760 4.760 4.269 0.491 RESID 70 (F): CA 56.067 56.067 60.926 -4.859 RESID 70 (F): CB 39.334 39.334 39.543 -0.209 RESID 70 (F): H 7.237 7.237 7.627 -0.390 RESID 71 (D): N 120.632 120.632 119.943 0.689 RESID 71 (D): HA 4.282 4.282 4.581 -0.299 RESID 71 (D): CA 55.907 55.907 55.560 0.347 RESID 71 (D): CB 41.099 41.099 39.724 1.375 RESID 71 (D): H 8.514 8.514 7.900 0.614 RESID 73 (G): H 8.510 8.510 8.428 0.082 RESID 74 (A): N 123.138 123.138 123.254 -0.116 RESID 74 (A): HA 4.840 4.840 4.648 0.192 RESID 74 (A): CA 50.106 50.106 49.501 0.605 RESID 74 (A): CB 20.264 20.264 19.399 0.865 RESID 74 (A): H 7.833 7.833 7.742 0.091 RESID 75 (P): CB 31.456 31.456 31.112 0.344 RESID 79 (K): N 119.944 119.944 119.315 0.629 RESID 79 (K): HA 3.940 3.940 4.351 -0.411 RESID 79 (K): CA 58.824 58.824 57.569 1.255 RESID 79 (K): CB 32.310 32.310 32.784 -0.474 RESID 79 (K): H 8.425 8.425 8.258 0.167 RESID 80 (V): N 116.231 116.231 118.226 -1.995 RESID 80 (V): HA 3.395 3.395 3.415 -0.020 RESID 80 (V): CA 64.913 64.913 65.538 -0.625 RESID 80 (V): CB 31.293 31.293 30.829 0.464 RESID 80 (V): H 6.338 6.338 8.230 -1.892 RESID 81 (V): N 118.082 118.082 114.503 3.579 RESID 81 (V): HA 3.185 3.185 3.594 -0.409 RESID 81 (V): CA 68.624 68.624 65.908 2.716 RESID 81 (V): CB 31.645 31.645 31.105 0.540 RESID 81 (V): H 7.362 7.362 7.637 -0.275 RESID 82 (E): N 117.196 117.196 119.800 -2.604 RESID 82 (E): HA 3.936 3.936 3.907 0.029 RESID 82 (E): CA 59.494 59.494 60.193 -0.699 RESID 82 (E): CB 29.451 29.451 29.041 0.410 RESID 82 (E): H 7.878 7.878 7.818 0.060 RESID 83 (D): N 121.828 121.828 119.963 1.865 RESID 83 (D): HA 4.239 4.239 4.542 -0.303 RESID 83 (D): CA 57.279 57.279 56.756 0.523 RESID 83 (D): CB 38.149 38.149 40.447 -2.298 RESID 83 (D): H 8.156 8.156 7.680 0.476 RESID 84 (W): N 124.374 124.374 121.993 2.381 RESID 84 (W): HA 4.924 4.924 4.261 0.663 RESID 84 (W): CA 60.022 60.022 60.486 -0.464 RESID 84 (W): CB 29.810 29.810 29.610 0.200 RESID 84 (W): H 8.939 8.939 7.714 1.225 RESID 85 (L): N 117.918 117.918 117.853 0.065 RESID 85 (L): HA 3.760 3.760 3.960 -0.200 RESID 85 (L): CA 57.998 57.998 58.983 -0.985 RESID 85 (L): CB 41.329 41.329 41.654 -0.325 RESID 85 (L): H 8.723 8.723 8.200 0.523 RESID 86 (S): N 114.182 114.182 114.254 -0.072 RESID 86 (S): HA 4.187 4.187 4.153 0.034 RESID 86 (S): CA 61.997 61.997 61.575 0.422 RESID 86 (S): CB 62.984 62.984 63.309 -0.325 RESID 86 (S): H 8.067 8.067 7.937 0.130 RESID 87 (L): N 125.441 125.441 122.733 2.708 RESID 87 (L): HA 4.210 4.210 4.098 0.112 RESID 87 (L): CA 58.937 58.937 58.245 0.692 RESID 87 (L): CB 42.579 42.579 41.702 0.877 RESID 87 (L): H 8.300 8.300 7.981 0.319 RESID 88 (V): N 116.784 116.784 118.879 -2.095 RESID 88 (V): HA 3.066 3.066 3.689 -0.623 RESID 88 (V): CA 66.385 66.385 66.853 -0.468 RESID 88 (V): CB 30.764 30.764 30.704 0.060 RESID 88 (V): H 8.468 8.468 8.054 0.414 RESID 89 (K): N 118.569 118.569 119.104 -0.535 RESID 89 (K): HA 4.025 4.025 4.390 -0.365 RESID 89 (K): CA 59.476 59.476 58.985 0.491 RESID 89 (K): CB 32.856 32.856 32.272 0.584 RESID 89 (K): H 7.652 7.652 8.229 -0.577 RESID 90 (A): N 119.043 119.043 121.563 -2.520 RESID 90 (A): HA 4.151 4.151 4.310 -0.159 RESID 90 (A): CA 55.045 55.045 53.809 1.236 RESID 90 (A): CB 18.454 18.454 19.650 -1.196 RESID 90 (A): H 7.616 7.616 8.057 -0.442 RESID 91 (K): N 117.654 117.654 120.207 -2.553 RESID 91 (K): HA 3.937 3.937 3.971 -0.034 RESID 91 (K): CA 57.754 57.754 58.980 -1.226 RESID 91 (K): CB 30.163 30.163 31.885 -1.722 RESID 91 (K): H 8.658 8.658 8.643 0.015 RESID 92 (F): N 113.471 113.471 118.899 -5.428 RESID 92 (F): HA 4.619 4.619 4.577 0.042 RESID 92 (F): CA 58.595 58.595 58.909 -0.314 RESID 92 (F): CB 37.684 37.684 39.939 -2.255 RESID 92 (F): H 7.472 7.472 8.298 -0.826 RESID 93 (C): N 117.138 117.138 118.359 -1.221 RESID 93 (C): HA 4.363 4.363 3.619 0.744 RESID 93 (C): CA 61.964 61.964 59.742 2.223 RESID 93 (C): CB 27.478 27.478 27.120 0.358 RESID 93 (C): H 7.562 7.562 7.567 -0.005 RESID 94 (E): N 118.594 118.594 119.631 -1.037 RESID 94 (E): HA 4.127 4.127 4.309 -0.182 RESID 94 (E): CA 58.041 58.041 56.607 1.434 RESID 94 (E): CB 30.073 30.073 30.158 -0.085 RESID 94 (E): H 8.236 8.236 8.365 -0.129 RESID 95 (A): N 121.081 121.081 123.326 -2.245 RESID 95 (A): HA 4.877 4.877 4.764 0.113 RESID 95 (A): CA 49.369 49.369 49.065 0.304 RESID 95 (A): CB 18.124 18.124 19.669 -1.545 RESID 95 (A): H 7.898 7.898 7.453 0.445 RESID 96 (P): HA 4.823 4.823 4.387 0.436 RESID 96 (P): CA 63.967 63.967 63.388 0.579 RESID 96 (P): CB 31.556 31.556 30.485 1.071 RESID 97 (G): N 113.478 113.478 113.084 0.394 RESID 97 (G): CA 45.699 45.699 45.571 0.128 RESID 97 (G): H 9.198 9.198 8.261 0.937 RESID 98 (S): N 115.643 115.643 115.093 0.550 RESID 98 (S): HA 4.560 4.560 4.241 0.319 RESID 98 (S): CA 58.923 58.923 59.238 -0.315 RESID 98 (S): CB 64.427 64.427 64.809 -0.382 RESID 98 (S): H 8.066 8.066 7.340 0.726 RESID 99 (C): N 115.484 115.484 116.460 -0.976 RESID 99 (C): HA 5.397 5.397 5.347 0.050 RESID 99 (C): CA 55.787 55.787 56.909 -1.122 RESID 99 (C): CB 29.985 29.985 32.308 -2.323 RESID 99 (C): H 7.532 7.532 7.961 -0.429 RESID 100 (V): N 128.065 128.065 118.234 9.831 RESID 100 (V): HA 4.308 4.308 4.331 -0.023 RESID 100 (V): CA 61.631 61.631 59.165 2.466 RESID 100 (V): CB 34.384 34.384 33.988 0.396 RESID 100 (V): H 8.392 8.392 8.214 0.178 RESID 101 (A): N 130.346 130.346 130.690 -0.344 RESID 101 (A): HA 5.760 5.760 4.716 1.044 RESID 101 (A): CA 50.101 50.101 50.798 -0.697 RESID 101 (A): CB 21.118 21.118 19.227 1.891 RESID 101 (A): H 8.882 8.882 7.910 0.972 RESID 102 (V): N 120.866 120.866 117.802 3.064 RESID 102 (V): HA 5.623 5.623 4.518 1.105 RESID 102 (V): CA 58.795 58.795 60.737 -1.942 RESID 102 (V): CB 35.140 35.140 35.738 -0.598 RESID 102 (V): H 9.359 9.359 8.732 0.627 RESID 103 (H): N 120.019 120.019 122.694 -2.675 RESID 103 (H): HA 4.783 4.783 4.978 -0.195 RESID 103 (H): CA 55.292 55.292 55.012 0.280 RESID 103 (H): CB 33.032 33.032 33.042 -0.010 RESID 103 (H): H 8.749 8.749 8.314 0.435 RESID 104 (C): N 118.175 118.175 117.046 1.129 RESID 104 (C): HA 4.697 4.697 4.897 -0.200 RESID 104 (C): CA 56.265 56.265 56.292 -0.027 RESID 104 (C): CB 33.179 33.179 30.890 2.289 RESID 104 (C): H 8.428 8.428 8.625 -0.197 RESID 105 (V): N 125.962 125.962 118.353 7.609 RESID 105 (V): HA 4.219 4.219 3.989 0.230 RESID 105 (V): CA 66.483 66.483 64.504 1.979 RESID 105 (V): CB 32.383 32.383 31.979 0.404 RESID 105 (V): H 8.422 8.422 8.116 0.306 RESID 106 (A): N 123.180 123.180 121.147 2.033 RESID 106 (A): HA 4.695 4.695 4.245 0.450 RESID 106 (A): CA 52.862 52.862 53.391 -0.528 RESID 106 (A): CB 20.123 20.123 18.896 1.227 RESID 106 (A): H 9.997 9.997 8.110 1.887 RESID 107 (G): N 109.076 109.076 106.208 2.868 RESID 107 (G): CA 46.619 46.619 44.761 1.858 RESID 107 (G): H 8.019 8.019 7.979 0.040 RESID 108 (L): N 117.413 117.413 122.545 -5.132 RESID 108 (L): HA 4.464 4.464 4.012 0.452 RESID 108 (L): CA 55.782 55.782 56.419 -0.636 RESID 108 (L): CB 45.820 45.820 41.490 4.330 RESID 108 (L): H 7.598 7.598 7.940 -0.342 RESID 109 (G): N 111.143 111.143 106.408 4.735 RESID 109 (G): CA 47.641 47.641 47.775 -0.134 RESID 109 (G): H 10.576 10.576 8.551 2.025 RESID 110 (R): N 127.464 127.464 123.102 4.362 RESID 110 (R): HA 3.555 3.555 3.881 -0.326 RESID 110 (R): CA 60.426 60.426 58.924 1.502 RESID 110 (R): CB 32.183 32.183 29.432 2.751 RESID 110 (R): H 10.234 10.234 8.568 1.666 RESID 112 (P): HA 3.884 3.884 4.259 -0.375 RESID 112 (P): CA 66.532 66.532 65.459 1.073 RESID 112 (P): CB 30.909 30.909 31.555 -0.646 RESID 113 (V): N 116.720 116.720 119.979 -3.259 RESID 113 (V): HA 3.560 3.560 3.652 -0.092 RESID 113 (V): CA 66.730 66.730 66.894 -0.164 RESID 113 (V): CB 30.523 30.523 31.361 -0.838 RESID 113 (V): H 8.340 8.340 8.539 -0.199 RESID 114 (L): N 119.045 119.045 119.200 -0.155 RESID 114 (L): HA 3.658 3.658 4.131 -0.473 RESID 114 (L): CA 58.030 58.030 58.312 -0.282 RESID 114 (L): CB 38.799 38.799 40.855 -2.056 RESID 114 (L): H 6.990 6.990 8.339 -1.349 RESID 115 (V): N 120.270 120.270 116.244 4.026 RESID 115 (V): HA 3.043 3.043 3.416 -0.373 RESID 115 (V): CA 67.509 67.509 66.189 1.320 RESID 115 (V): CB 30.787 30.787 30.784 0.003 RESID 115 (V): H 7.188 7.188 7.833 -0.645 RESID 116 (A): N 121.280 121.280 123.811 -2.531 RESID 116 (A): HA 3.761 3.761 3.997 -0.236 RESID 116 (A): CA 55.857 55.857 55.255 0.602 RESID 116 (A): CB 17.868 17.868 18.343 -0.475 RESID 116 (A): H 8.649 8.649 8.255 0.394 RESID 117 (L): N 116.557 116.557 120.085 -3.528 RESID 117 (L): HA 3.768 3.768 3.874 -0.106 RESID 117 (L): CA 58.360 58.360 57.837 0.523 RESID 117 (L): CB 43.067 43.067 40.782 2.284 RESID 117 (L): H 8.048 8.048 7.543 0.505 RESID 118 (A): N 119.916 119.916 120.079 -0.163 RESID 118 (A): HA 4.069 4.069 3.598 0.471 RESID 118 (A): CA 55.364 55.364 54.356 1.008 RESID 118 (A): CB 18.627 18.627 17.486 1.141 RESID 118 (A): H 7.691 7.691 6.660 1.031 RESID 119 (L): N 116.962 116.962 120.278 -3.316 RESID 119 (L): HA 3.875 3.875 4.075 -0.200 RESID 119 (L): CA 58.425 58.425 57.706 0.719 RESID 119 (L): CB 39.785 39.785 41.546 -1.761 RESID 119 (L): H 7.988 7.988 7.650 0.338 RESID 120 (I): N 123.209 123.209 119.011 4.198 RESID 120 (I): HA 4.749 4.749 3.895 0.854 RESID 120 (I): CA 64.104 64.104 64.457 -0.353 RESID 120 (I): CB 39.242 39.242 37.672 1.570 RESID 120 (I): H 8.643 8.643 8.317 0.326 RESID 121 (E): N 121.219 121.219 118.266 2.953 RESID 121 (E): HA 4.508 4.508 4.044 0.464 RESID 121 (E): CA 59.139 59.139 58.912 0.227 RESID 121 (E): CB 29.233 29.233 29.103 0.130 RESID 121 (E): H 8.680 8.680 7.722 0.958 RESID 122 (S): N 114.306 114.306 112.850 1.456 RESID 122 (S): HA 4.783 4.783 4.358 0.425 RESID 122 (S): CA 58.581 58.581 60.458 -1.877 RESID 122 (S): CB 64.656 64.656 63.663 0.993 RESID 122 (S): H 7.834 7.834 8.010 -0.176 RESID 123 (G): N 108.666 108.666 108.857 -0.191 RESID 123 (G): CA 45.080 45.080 44.431 0.649 RESID 123 (G): H 7.902 7.902 7.617 0.285 RESID 124 (M): N 123.358 123.358 120.104 3.254 RESID 124 (M): HA 4.258 4.258 4.616 -0.358 RESID 124 (M): CA 56.698 56.698 53.419 3.279 RESID 124 (M): CB 34.104 34.104 35.992 -1.888 RESID 124 (M): H 7.970 7.970 7.438 0.532 RESID 125 (K): N 125.848 125.848 123.780 2.068 RESID 125 (K): HA 4.294 4.294 4.336 -0.042 RESID 125 (K): CA 56.909 56.909 56.342 0.567 RESID 125 (K): CB 32.737 32.737 32.544 0.193 RESID 125 (K): H 8.903 8.903 8.441 0.462 RESID 126 (Y): N 124.016 124.016 127.040 -3.024 RESID 126 (Y): HA 4.060 4.060 3.968 0.092 RESID 126 (Y): CA 61.734 61.734 62.311 -0.577 RESID 126 (Y): CB 37.942 37.942 37.857 0.085 RESID 126 (Y): H 9.242 9.242 9.027 0.215 RESID 127 (E): N 119.702 119.702 118.054 1.648 RESID 127 (E): HA 3.393 3.393 3.229 0.164 RESID 127 (E): CA 60.215 60.215 59.685 0.530 RESID 127 (E): CB 28.985 28.985 28.724 0.261 RESID 127 (E): H 9.102 9.102 8.598 0.504 RESID 128 (D): N 118.661 118.661 119.311 -0.650 RESID 128 (D): HA 4.411 4.411 4.282 0.129 RESID 128 (D): CA 56.574 56.574 57.652 -1.078 RESID 128 (D): CB 40.106 40.106 40.524 -0.418 RESID 128 (D): H 6.782 6.782 8.182 -1.400 RESID 129 (A): N 125.068 125.068 122.118 2.950 RESID 129 (A): HA 4.227 4.227 3.980 0.247 RESID 129 (A): CA 55.412 55.412 55.292 0.120 RESID 129 (A): CB 18.312 18.312 18.416 -0.104 RESID 129 (A): H 8.365 8.365 8.272 0.093 RESID 130 (I): N 115.533 115.533 119.259 -3.726 RESID 130 (I): HA 3.491 3.491 3.597 -0.106 RESID 130 (I): CA 64.116 64.116 62.645 1.471 RESID 130 (I): CB 36.786 36.786 36.480 0.306 RESID 130 (I): H 8.044 8.044 8.184 -0.140 RESID 131 (Q): N 118.503 118.503 118.306 0.197 RESID 131 (Q): HA 4.016 4.016 3.938 0.078 RESID 131 (Q): CA 58.791 58.791 59.143 -0.352 RESID 131 (Q): CB 28.439 28.439 28.437 0.002 RESID 131 (Q): H 7.426 7.426 8.053 -0.627 RESID 132 (F): N 120.679 120.679 121.103 -0.424 RESID 132 (F): HA 4.323 4.323 4.215 0.108 RESID 132 (F): CA 60.175 60.175 60.433 -0.258 RESID 132 (F): CB 39.850 39.850 39.142 0.708 RESID 132 (F): H 8.416 8.416 7.799 0.617 RESID 133 (I): N 116.466 116.466 114.879 1.587 RESID 133 (I): HA 3.489 3.489 3.586 -0.097 RESID 133 (I): CA 63.997 63.997 64.023 -0.026 RESID 133 (I): CB 37.561 37.561 37.707 -0.146 RESID 133 (I): H 7.964 7.964 8.052 -0.088 RESID 134 (R): N 119.204 119.204 119.546 -0.342 RESID 134 (R): HA 4.322 4.322 4.148 0.174 RESID 134 (R): CA 59.160 59.160 58.803 0.357 RESID 134 (R): CB 30.212 30.212 30.705 -0.493 RESID 134 (R): H 8.449 8.449 8.360 0.089 RESID 135 (Q): N 117.511 117.511 119.121 -1.610 RESID 135 (Q): HA 4.037 4.037 4.160 -0.123 RESID 135 (Q): CA 58.337 58.337 58.076 0.261 RESID 135 (Q): CB 28.439 28.439 28.203 0.236 RESID 135 (Q): H 7.829 7.829 8.051 -0.222 RESID 136 (K): N 116.364 116.364 116.908 -0.544 RESID 136 (K): HA 4.294 4.294 3.981 0.313 RESID 136 (K): CA 56.209 56.209 57.939 -1.730 RESID 136 (K): CB 32.979 32.979 32.379 0.600 RESID 136 (K): H 7.280 7.280 7.778 -0.498 RESID 139 (G): CA 44.845 44.845 45.654 -0.809 RESID 140 (A): N 121.841 121.841 123.303 -1.462 RESID 140 (A): HA 4.356 4.356 4.223 0.133 RESID 140 (A): CA 53.327 53.327 53.455 -0.128 RESID 140 (A): CB 19.574 19.574 19.555 0.019 RESID 140 (A): H 7.553 7.553 8.150 -0.597 RESID 141 (I): N 113.228 113.228 116.511 -3.283 RESID 141 (I): HA 3.338 3.338 4.203 -0.865 RESID 141 (I): CA 65.889 65.889 59.248 6.641 RESID 141 (I): CB 34.188 34.188 38.389 -4.200 RESID 141 (I): H 8.744 8.744 8.103 0.641 RESID 142 (N): N 126.808 126.808 117.869 8.939 RESID 142 (N): HA 4.723 4.723 4.560 0.163 RESID 142 (N): CA 52.083 52.083 55.727 -3.644 RESID 142 (N): CB 37.930 37.930 38.938 -1.008 RESID 142 (N): H 8.538 8.538 8.107 0.431 RESID 144 (K): HA 4.167 4.167 3.960 0.207 RESID 145 (Q): N 120.931 120.931 118.531 2.400 RESID 145 (Q): HA 3.735 3.735 4.043 -0.308 RESID 145 (Q): CA 58.835 58.835 58.430 0.405 RESID 145 (Q): CB 27.803 27.803 27.688 0.115 RESID 145 (Q): H 8.737 8.737 8.377 0.360 RESID 146 (L): N 122.433 122.433 120.491 1.942 RESID 146 (L): HA 3.975 3.975 4.185 -0.210 RESID 146 (L): CA 59.013 59.013 58.629 0.384 RESID 146 (L): CB 41.796 41.796 42.024 -0.228 RESID 146 (L): H 8.917 8.917 8.197 0.720 RESID 147 (T): N 115.378 115.378 112.701 2.677 RESID 147 (T): HA 3.936 3.936 3.830 0.106 RESID 147 (T): CA 66.512 66.512 66.242 0.270 RESID 147 (T): CB 68.865 68.865 68.728 0.136 RESID 147 (T): H 7.948 7.948 7.827 0.121 RESID 148 (Y): N 120.402 120.402 123.110 -2.708 RESID 148 (Y): HA 4.082 4.082 4.086 -0.004 RESID 148 (Y): CA 61.195 61.195 61.528 -0.333 RESID 148 (Y): CB 37.977 37.977 38.243 -0.266 RESID 148 (Y): H 7.366 7.366 8.440 -1.074 RESID 149 (L): N 119.957 119.957 118.890 1.067 RESID 149 (L): HA 3.728 3.728 3.371 0.357 RESID 149 (L): CA 57.541 57.541 56.522 1.019 RESID 149 (L): CB 42.563 42.563 40.506 2.057 RESID 149 (L): H 7.968 7.968 7.489 0.479 RESID 150 (E): N 120.132 120.132 117.849 2.283 RESID 150 (E): HA 2.383 2.383 3.565 -1.182 RESID 150 (E): CA 58.462 58.462 58.583 -0.121 RESID 150 (E): CB 29.581 29.581 29.656 -0.075 RESID 150 (E): H 8.305 8.305 7.292 1.013 RESID 151 (K): N 114.600 114.600 115.655 -1.055 RESID 151 (K): HA 4.071 4.071 4.133 -0.062 RESID 151 (K): CA 55.632 55.632 56.657 -1.025 RESID 151 (K): CB 32.947 32.947 33.429 -0.482 RESID 151 (K): H 7.106 7.106 7.359 -0.253 RESID 152 (Y): N 123.664 123.664 121.788 1.876 RESID 152 (Y): HA 3.775 3.775 4.163 -0.388 RESID 152 (Y): CA 59.659 59.659 59.189 0.470 RESID 152 (Y): CB 38.245 38.245 38.667 -0.422 RESID 152 (Y): H 7.187 7.187 7.594 -0.407 RESID 153 (R): N 130.321 130.321 126.705 3.616 RESID 153 (R): HA 4.765 4.765 4.603 0.163 RESID 153 (R): CA 51.513 51.513 52.116 -0.603 RESID 153 (R): CB 30.180 30.180 31.916 -1.736 RESID 153 (R): H 7.760 7.760 7.572 0.188 RESID 154 (P): HA 4.640 4.640 4.816 -0.176 RESID 154 (P): CA 62.055 62.055 62.737 -0.682 RESID 154 (P): CB 33.603 33.603 32.244 1.359 RESID 155 (K): N 122.066 122.066 122.209 -0.143 RESID 155 (K): HA 4.438 4.438 4.137 0.301 RESID 155 (K): CA 55.923 55.923 57.169 -1.246 RESID 155 (K): CB 33.443 33.443 32.260 1.183 RESID 155 (K): H 9.586 9.586 8.631 0.955 RESID 156 (Q): N 117.702 117.702 113.813 3.889 RESID 156 (Q): HA 4.366 4.366 4.051 0.315 RESID 156 (Q): CA 56.549 56.549 57.059 -0.510 RESID 156 (Q): CB 26.728 26.728 26.130 0.598 RESID 156 (Q): H 8.334 8.334 8.008 0.326 RESID 157 (R): N 117.466 117.466 118.849 -1.383 RESID 157 (R): HA 4.155 4.155 4.309 -0.154 RESID 157 (R): CA 58.022 58.022 57.937 0.085 RESID 157 (R): CB 30.769 30.769 31.643 -0.875 RESID 157 (R): H 8.983 8.983 8.205 0.778 RESID 158 (L): N 117.973 117.973 121.516 -3.543 RESID 158 (L): HA 4.629 4.629 4.482 0.147 RESID 158 (L): CA 53.469 53.469 55.457 -1.988 RESID 158 (L): CB 41.505 41.505 41.189 0.316 RESID 158 (L): H 8.123 8.123 8.119 0.004 RESID 161 (K): HA 4.113 4.113 4.128 -0.015 RESID 161 (K): CA 56.487 56.487 54.796 1.691 RESID 161 (K): CB 33.174 33.174 33.435 -0.261 RESID 161 (K): H 7.856 7.856 7.961 -0.105 N HA C CA CB H RESID 8 (A): -1.089 -0.336 ----- 1.241 -0.827 0.077 RESID 9 (P): ----- 0.305 ----- 0.304 -0.133 ----- RESID 10 (V): -1.393 -0.038 ----- -0.194 0.315 0.033 RESID 11 (E): 0.096 0.056 ----- -0.240 1.265 -0.065 RESID 12 (V): -1.331 -0.192 ----- 1.760 1.075 0.229 RESID 13 (S): -2.115 0.537 ----- -1.864 1.814 0.540 RESID 14 (Y): -2.997 0.104 ----- 0.037 1.749 -0.261 RESID 15 (K): 6.498 -0.565 ----- -0.291 -2.482 0.457 RESID 16 (H): 5.517 -0.196 ----- 1.247 -1.070 0.589 RESID 17 (M): 4.067 -2.553 ----- 1.196 -0.500 0.500 RESID 18 (R): -0.284 -0.270 ----- 0.659 0.601 -2.477 RESID 19 (F): -1.517 0.796 ----- 0.390 0.424 -0.160 RESID 20 (L): 1.873 -0.094 ----- -1.366 2.119 -0.768 RESID 21 (I): 2.713 -0.252 ----- 1.999 0.670 0.073 RESID 25 (P): ----- 0.055 ----- -2.603 0.089 ----- RESID 26 (T): 22.310 ----- ----- ----- ----- -0.591 RESID 28 (A): ----- 0.271 ----- -0.312 0.235 ----- RESID 29 (T): -5.544 0.509 ----- -1.555 -0.306 -0.271 RESID 30 (L): 2.229 0.043 ----- 0.396 1.830 -0.571 RESID 31 (S): -3.528 ----- ----- ----- ----- -1.608 RESID 32 (T): -1.369 -0.026 ----- -1.682 -0.185 -0.560 RESID 33 (F): 2.002 0.321 ----- 0.167 1.156 -0.278 RESID 34 (I): -1.005 0.251 ----- 1.759 -5.862 -0.232 RESID 35 (E): 0.434 0.022 ----- 0.121 0.351 -0.212 RESID 36 (D): 0.281 0.058 ----- 0.818 -0.652 0.108 RESID 37 (L): 2.746 -0.455 ----- 0.940 -1.186 0.488 RESID 38 (K): -1.853 -0.064 ----- 0.210 -0.608 0.303 RESID 39 (K): 4.016 0.077 ----- 0.613 0.353 -0.006 RESID 40 (Y): -4.536 0.083 ----- 0.102 1.298 -0.283 RESID 41 (G): 4.893 ----- ----- 1.744 ----- 0.495 RESID 42 (A): 1.135 0.232 ----- 0.329 -0.854 0.457 RESID 43 (T): -5.014 -0.004 ----- 0.180 1.007 -0.927 RESID 44 (T): 1.295 0.130 ----- 0.734 -0.059 0.095 RESID 45 (V): 4.438 0.251 ----- 0.507 2.283 0.329 RESID 46 (V): 7.569 0.182 ----- -0.971 2.006 0.560 RESID 47 (R): 10.931 0.253 ----- -1.458 0.708 1.322 RESID 49 (C): ----- -0.949 ----- -1.946 12.027 ----- RESID 50 (E): -7.918 -0.255 ----- 0.067 1.231 0.129 RESID 51 (V): 3.679 -0.792 ----- 2.009 -0.263 0.279 RESID 52 (T): 4.162 0.003 ----- -0.269 0.294 0.888 RESID 53 (Y): -5.188 -0.020 ----- -1.900 -0.527 -0.713 RESID 54 (D): -4.184 0.163 ----- -0.901 -0.289 0.965 RESID 55 (K): -2.076 0.371 ----- 1.113 1.287 0.213 RESID 56 (T): 2.726 -0.506 ----- 4.576 -2.403 0.724 RESID 57 (P): ----- -0.167 ----- 0.283 0.120 ----- RESID 58 (L): -1.616 0.067 ----- 1.516 0.274 -1.340 RESID 59 (E): 1.179 0.324 ----- -0.161 -0.148 -0.765 RESID 60 (K): 1.033 -0.129 ----- 1.168 0.076 0.434 RESID 61 (D): 1.182 0.322 ----- -0.766 0.914 -0.441 RESID 62 (G): -1.383 ----- ----- 0.632 ----- 0.208 RESID 63 (I): 2.576 0.210 ----- -0.985 -0.184 0.234 RESID 64 (T): -0.065 0.066 ----- -0.232 1.484 -0.647 RESID 65 (V): 1.055 1.010 ----- -1.219 0.667 0.377 RESID 66 (V): 0.187 -0.112 ----- 0.529 2.287 1.016 RESID 67 (D): 1.694 0.533 ----- 1.851 1.650 0.292 RESID 68 (W): 3.383 0.497 ----- -1.390 -0.454 0.328 RESID 69 (P): ----- -0.585 ----- -0.081 0.645 ----- RESID 70 (F): -6.268 0.491 ----- -4.859 -0.209 -0.390 RESID 71 (D): 0.689 -0.299 ----- 0.347 1.375 0.614 RESID 73 (G): ----- ----- ----- ----- ----- 0.082 RESID 74 (A): -0.116 0.192 ----- 0.605 0.865 0.091 RESID 75 (P): ----- ----- ----- ----- 0.344 ----- RESID 79 (K): 0.629 -0.411 ----- 1.255 -0.474 0.167 RESID 80 (V): -1.995 -0.020 ----- -0.625 0.464 -1.892 RESID 81 (V): 3.579 -0.409 ----- 2.716 0.540 -0.275 RESID 82 (E): -2.604 0.029 ----- -0.699 0.410 0.060 RESID 83 (D): 1.865 -0.303 ----- 0.523 -2.298 0.476 RESID 84 (W): 2.381 0.663 ----- -0.464 0.200 1.225 RESID 85 (L): 0.065 -0.200 ----- -0.985 -0.325 0.523 RESID 86 (S): -0.072 0.034 ----- 0.422 -0.325 0.130 RESID 87 (L): 2.708 0.112 ----- 0.692 0.877 0.319 RESID 88 (V): -2.095 -0.623 ----- -0.468 0.060 0.414 RESID 89 (K): -0.535 -0.365 ----- 0.491 0.584 -0.577 RESID 90 (A): -2.520 -0.159 ----- 1.236 -1.196 -0.442 RESID 91 (K): -2.553 -0.034 ----- -1.226 -1.722 0.015 RESID 92 (F): -5.428 0.042 ----- -0.314 -2.255 -0.826 RESID 93 (C): -1.221 0.744 ----- 2.223 0.358 -0.005 RESID 94 (E): -1.037 -0.182 ----- 1.434 -0.085 -0.129 RESID 95 (A): -2.245 0.113 ----- 0.304 -1.545 0.445 RESID 96 (P): ----- 0.436 ----- 0.579 1.071 ----- RESID 97 (G): 0.394 ----- ----- 0.128 ----- 0.937 RESID 98 (S): 0.550 0.319 ----- -0.315 -0.382 0.726 RESID 99 (C): -0.976 0.050 ----- -1.122 -2.323 -0.429 RESID 100 (V): 9.831 -0.023 ----- 2.466 0.396 0.178 RESID 101 (A): -0.344 1.044 ----- -0.697 1.891 0.972 RESID 102 (V): 3.064 1.105 ----- -1.942 -0.598 0.627 RESID 103 (H): -2.675 -0.195 ----- 0.280 -0.010 0.435 RESID 104 (C): 1.129 -0.200 ----- -0.027 2.289 -0.197 RESID 105 (V): 7.609 0.230 ----- 1.979 0.404 0.306 RESID 106 (A): 2.033 0.450 ----- -0.528 1.227 1.887 RESID 107 (G): 2.868 ----- ----- 1.858 ----- 0.040 RESID 108 (L): -5.132 0.452 ----- -0.636 4.330 -0.342 RESID 109 (G): 4.735 ----- ----- -0.134 ----- 2.025 RESID 110 (R): 4.362 -0.326 ----- 1.502 2.751 1.666 RESID 112 (P): ----- -0.375 ----- 1.073 -0.646 ----- RESID 113 (V): -3.259 -0.092 ----- -0.164 -0.838 -0.199 RESID 114 (L): -0.155 -0.473 ----- -0.282 -2.056 -1.349 RESID 115 (V): 4.026 -0.373 ----- 1.320 0.003 -0.645 RESID 116 (A): -2.531 -0.236 ----- 0.602 -0.475 0.394 RESID 117 (L): -3.528 -0.106 ----- 0.523 2.284 0.505 RESID 118 (A): -0.163 0.471 ----- 1.008 1.141 1.031 RESID 119 (L): -3.316 -0.200 ----- 0.719 -1.761 0.338 RESID 120 (I): 4.198 0.854 ----- -0.353 1.570 0.326 RESID 121 (E): 2.953 0.464 ----- 0.227 0.130 0.958 RESID 122 (S): 1.456 0.425 ----- -1.877 0.993 -0.176 RESID 123 (G): -0.191 ----- ----- 0.649 ----- 0.285 RESID 124 (M): 3.254 -0.358 ----- 3.279 -1.888 0.532 RESID 125 (K): 2.068 -0.042 ----- 0.567 0.193 0.462 RESID 126 (Y): -3.024 0.092 ----- -0.577 0.085 0.215 RESID 127 (E): 1.648 0.164 ----- 0.530 0.261 0.504 RESID 128 (D): -0.650 0.129 ----- -1.078 -0.418 -1.400 RESID 129 (A): 2.950 0.247 ----- 0.120 -0.104 0.093 RESID 130 (I): -3.726 -0.106 ----- 1.471 0.306 -0.140 RESID 131 (Q): 0.197 0.078 ----- -0.352 0.002 -0.627 RESID 132 (F): -0.424 0.108 ----- -0.258 0.708 0.617 RESID 133 (I): 1.587 -0.097 ----- -0.026 -0.146 -0.088 RESID 134 (R): -0.342 0.174 ----- 0.357 -0.493 0.089 RESID 135 (Q): -1.610 -0.123 ----- 0.261 0.236 -0.222 RESID 136 (K): -0.544 0.313 ----- -1.730 0.600 -0.498 RESID 139 (G): ----- ----- ----- -0.809 ----- ----- RESID 140 (A): -1.462 0.133 ----- -0.128 0.019 -0.597 RESID 141 (I): -3.283 -0.865 ----- 6.641 -4.200 0.641 RESID 142 (N): 8.939 0.163 ----- -3.644 -1.008 0.431 RESID 144 (K): ----- 0.207 ----- ----- ----- ----- RESID 145 (Q): 2.400 -0.308 ----- 0.405 0.115 0.360 RESID 146 (L): 1.942 -0.210 ----- 0.384 -0.228 0.720 RESID 147 (T): 2.677 0.106 ----- 0.270 0.136 0.121 RESID 148 (Y): -2.708 -0.004 ----- -0.333 -0.266 -1.074 RESID 149 (L): 1.067 0.357 ----- 1.019 2.057 0.479 RESID 150 (E): 2.283 -1.182 ----- -0.121 -0.075 1.013 RESID 151 (K): -1.055 -0.062 ----- -1.025 -0.482 -0.253 RESID 152 (Y): 1.876 -0.388 ----- 0.470 -0.422 -0.407 RESID 153 (R): 3.616 0.163 ----- -0.603 -1.736 0.188 RESID 154 (P): ----- -0.176 ----- -0.682 1.359 ----- RESID 155 (K): -0.143 0.301 ----- -1.246 1.183 0.955 RESID 156 (Q): 3.889 0.315 ----- -0.510 0.598 0.326 RESID 157 (R): -1.383 -0.154 ----- 0.085 -0.875 0.778 RESID 158 (L): -3.543 0.147 ----- -1.988 0.316 0.004 RESID 161 (K): ----- -0.015 ----- 1.691 -0.261 -0.105 DATA CS_STAT_INFO N RMS: 3.847 ppm Count: 125 Average Difference: -0.628 +/- 3.811 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 145 Average Difference: -0.071 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 135 Average Difference: -0.152 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 129 Average Difference: -0.209 +/- 1.678 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 127 Average Difference: -0.102 +/- 0.681 ppm