For BMRB entry 19777: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.898 -4.538 RESID 58 (E): N 121.271 121.271 121.035 0.236 RESID 58 (E): H 8.290 8.290 8.240 0.050 RESID 59 (R): N 123.406 123.406 120.688 2.718 RESID 59 (R): H 8.218 8.218 8.523 -0.305 RESID 60 (V): N 124.100 124.100 120.686 3.414 RESID 60 (V): HA 3.993 3.993 4.379 -0.386 RESID 60 (V): CA 58.790 58.790 61.343 -2.553 RESID 60 (V): CB 29.699 29.699 35.428 -5.729 RESID 60 (V): H 8.076 8.076 8.475 -0.399 RESID 61 (E): N 125.900 125.900 122.376 3.524 RESID 61 (E): HA 4.107 4.107 4.917 -0.810 RESID 61 (E): CA 53.580 53.580 55.810 -2.230 RESID 61 (E): CB 27.290 27.290 30.339 -3.049 RESID 61 (E): H 8.305 8.305 8.655 -0.350 RESID 62 (R): N 123.400 123.400 120.641 2.759 RESID 62 (R): HA 4.225 4.225 4.403 -0.178 RESID 62 (R): CA 52.600 52.600 56.440 -3.840 RESID 62 (R): CB 30.054 30.054 30.330 -0.276 RESID 62 (R): H 8.794 8.794 7.900 0.894 RESID 63 (Y): N 120.324 120.324 117.190 3.134 RESID 63 (Y): HA 5.524 5.524 4.676 0.848 RESID 63 (Y): CA 53.450 53.450 57.144 -3.694 RESID 63 (Y): CB 39.989 39.989 41.472 -1.483 RESID 63 (Y): H 8.714 8.714 7.767 0.947 RESID 64 (S): N 111.734 111.734 116.664 -4.930 RESID 64 (S): H 8.518 8.518 8.935 -0.417 RESID 65 (R): N 126.831 126.831 126.726 0.105 RESID 65 (R): HA 4.075 4.075 4.003 0.072 RESID 65 (R): CA 55.910 55.910 56.868 -0.958 RESID 65 (R): H 8.835 8.835 8.991 -0.156 RESID 66 (K): N 121.273 121.273 121.598 -0.325 RESID 66 (K): HA 5.162 5.162 4.462 0.700 RESID 66 (K): CA 51.730 51.730 56.511 -4.780 RESID 66 (K): H 8.170 8.170 7.165 1.005 RESID 67 (V): N 127.500 127.500 125.962 1.538 RESID 67 (V): HA 4.258 4.258 4.767 -0.509 RESID 67 (V): CA 58.100 58.100 61.146 -3.046 RESID 67 (V): CB 33.200 33.200 34.239 -1.039 RESID 67 (V): H 9.276 9.276 8.735 0.541 RESID 68 (F): N 128.235 128.235 128.925 -0.690 RESID 68 (F): CB 37.065 37.065 41.645 -4.580 RESID 68 (F): H 7.362 7.362 8.969 -1.607 RESID 69 (V): N 127.600 127.600 121.758 5.842 RESID 69 (V): HA 5.073 5.073 4.790 0.283 RESID 69 (V): CA 55.842 55.842 60.053 -4.211 RESID 69 (V): CB 30.605 30.605 35.340 -4.735 RESID 69 (V): H 8.008 8.008 7.741 0.267 RESID 70 (G): N 110.749 110.749 110.045 0.704 RESID 70 (G): CA 41.222 41.222 46.114 -4.892 RESID 70 (G): H 8.728 8.728 8.066 0.662 RESID 71 (G): N 109.222 109.222 109.499 -0.277 RESID 71 (G): CA 42.774 42.774 44.480 -1.706 RESID 71 (G): H 7.905 7.905 8.104 -0.199 RESID 72 (L): N 119.900 119.900 122.807 -2.907 RESID 72 (L): HA 3.945 3.945 4.280 -0.335 RESID 72 (L): CA 50.380 50.380 53.257 -2.877 RESID 72 (L): CB 37.845 37.845 40.734 -2.889 RESID 72 (L): H 8.340 8.340 7.236 1.104 RESID 74 (P): HA 4.199 4.199 4.271 -0.072 RESID 74 (P): CA 60.806 60.806 63.834 -3.028 RESID 75 (D): N 115.230 115.230 117.194 -1.964 RESID 75 (D): HA 3.923 3.923 4.771 -0.848 RESID 75 (D): CA 49.240 49.240 53.082 -3.842 RESID 75 (D): CB 35.792 35.792 42.774 -6.982 RESID 75 (D): H 8.196 8.196 7.802 0.394 RESID 76 (I): N 119.108 119.108 123.336 -4.228 RESID 76 (I): HA 4.485 4.485 4.133 0.352 RESID 76 (I): CA 57.170 57.170 59.474 -2.304 RESID 76 (I): H 6.844 6.844 7.859 -1.015 RESID 77 (D): N 125.800 125.800 121.717 4.083 RESID 77 (D): HA 4.815 4.815 4.750 0.065 RESID 77 (D): CA 48.730 48.730 52.321 -3.591 RESID 77 (D): CB 39.543 39.543 43.291 -3.748 RESID 77 (D): H 8.060 8.060 7.796 0.264 RESID 78 (E): N 118.813 118.813 118.121 0.692 RESID 78 (E): HA 3.763 3.763 4.226 -0.463 RESID 78 (E): CA 57.470 57.470 59.623 -2.153 RESID 78 (E): CB 27.327 27.327 29.554 -2.227 RESID 78 (E): H 8.575 8.575 9.003 -0.428 RESID 79 (D): N 122.700 122.700 119.791 2.909 RESID 79 (D): HA 4.342 4.342 4.550 -0.208 RESID 79 (D): H 8.460 8.460 8.601 -0.141 RESID 80 (E): N 123.900 123.900 121.074 2.826 RESID 80 (E): HA 4.151 4.151 4.095 0.056 RESID 80 (E): CA 55.570 55.570 58.895 -3.325 RESID 80 (E): CB 26.852 26.852 29.435 -2.583 RESID 80 (E): H 8.473 8.473 7.963 0.510 RESID 81 (I): N 123.203 123.203 118.817 4.386 RESID 81 (I): HA 3.524 3.524 3.953 -0.429 RESID 81 (I): CA 63.642 63.642 63.140 0.502 RESID 81 (I): CB 34.980 34.980 37.297 -2.317 RESID 81 (I): H 8.761 8.761 7.581 1.180 RESID 82 (T): N 116.713 116.713 117.576 -0.863 RESID 82 (T): HA 3.575 3.575 4.146 -0.571 RESID 82 (T): CA 65.120 65.120 67.108 -1.988 RESID 82 (T): CB 65.487 65.487 68.337 -2.850 RESID 82 (T): H 8.356 8.356 7.617 0.739 RESID 83 (A): N 122.171 122.171 121.582 0.589 RESID 83 (A): HA 3.923 3.923 4.432 -0.509 RESID 83 (A): CA 52.224 52.224 53.558 -1.334 RESID 83 (A): CB 15.333 15.333 18.203 -2.870 RESID 83 (A): H 8.202 8.202 7.480 0.722 RESID 84 (S): N 113.950 113.950 114.491 -0.541 RESID 84 (S): HA 4.127 4.127 4.203 -0.076 RESID 84 (S): CA 58.935 58.935 61.001 -2.066 RESID 84 (S): CB 60.477 60.477 63.452 -2.975 RESID 84 (S): H 7.748 7.748 7.439 0.309 RESID 85 (F): N 115.524 115.524 119.880 -4.356 RESID 85 (F): HA 4.812 4.812 4.391 0.421 RESID 85 (F): CA 56.301 56.301 57.425 -1.124 RESID 85 (F): H 7.443 7.443 7.464 -0.021 RESID 86 (R): N 122.590 122.590 119.388 3.202 RESID 86 (R): H 8.087 8.087 8.035 0.052 RESID 87 (R): N 118.400 118.400 116.558 1.842 RESID 87 (R): H 7.807 7.807 8.919 -1.112 RESID 88 (F): N 119.507 119.507 118.270 1.237 RESID 88 (F): HA 4.457 4.457 3.968 0.489 RESID 88 (F): CA 56.130 56.130 57.431 -1.301 RESID 88 (F): CB 35.540 35.540 38.711 -3.171 RESID 88 (F): H 7.627 7.627 7.431 0.196 RESID 89 (G): N 111.571 111.571 106.825 4.746 RESID 89 (G): H 7.645 7.645 8.136 -0.491 RESID 90 (P): HA 4.228 4.228 4.641 -0.413 RESID 90 (P): CA 60.609 60.609 63.354 -2.745 RESID 90 (P): CB 28.992 28.992 32.212 -3.220 RESID 91 (L): N 121.878 121.878 118.666 3.212 RESID 91 (L): HA 4.968 4.968 4.805 0.163 RESID 91 (L): CA 52.490 52.490 53.516 -1.026 RESID 91 (L): CB 40.648 40.648 45.197 -4.550 RESID 91 (L): H 7.992 7.992 8.056 -0.064 RESID 92 (I): N 116.400 116.400 119.386 -2.986 RESID 92 (I): HA 4.288 4.288 4.659 -0.371 RESID 92 (I): CA 56.923 56.923 59.457 -2.534 RESID 92 (I): CB 38.873 38.873 41.150 -2.277 RESID 92 (I): H 7.601 7.601 8.767 -1.166 RESID 93 (V): N 123.826 123.826 119.397 4.429 RESID 93 (V): HA 4.626 4.626 4.626 0.000 RESID 93 (V): H 8.412 8.412 8.198 0.214 RESID 94 (D): N 126.401 126.401 122.439 3.962 RESID 94 (D): HA 4.635 4.635 4.524 0.111 RESID 94 (D): CB 43.133 43.133 44.562 -1.429 RESID 94 (D): H 9.072 9.072 8.361 0.711 RESID 95 (W): N 118.737 118.737 122.193 -3.456 RESID 95 (W): HA 4.782 4.782 5.268 -0.486 RESID 95 (W): H 7.724 7.724 8.038 -0.314 RESID 98 (K): N 124.200 124.200 121.716 2.484 RESID 98 (K): H 7.734 7.734 8.615 -0.881 RESID 100 (E): N 117.500 117.500 120.741 -3.241 RESID 100 (E): H 8.040 8.040 8.813 -0.773 RESID 105 (F): N 118.793 118.793 114.037 4.756 RESID 105 (F): H 7.483 7.483 6.950 0.533 RESID 108 (K): N 117.810 117.810 118.964 -1.154 RESID 108 (K): H 8.146 8.146 7.494 0.652 RESID 109 (G): N 106.220 106.220 107.899 -1.679 RESID 109 (G): CA 43.230 43.230 45.344 -2.114 RESID 109 (G): H 7.186 7.186 8.343 -1.157 RESID 110 (Y): N 115.198 115.198 119.582 -4.384 RESID 110 (Y): HA 5.310 5.310 4.758 0.552 RESID 110 (Y): CA 51.670 51.670 55.698 -4.028 RESID 110 (Y): CB 38.773 38.773 38.341 0.432 RESID 110 (Y): H 6.865 6.865 7.269 -0.404 RESID 111 (A): N 120.226 120.226 123.717 -3.491 RESID 111 (A): HA 4.269 4.269 5.020 -0.751 RESID 111 (A): CA 47.309 47.309 51.408 -4.099 RESID 111 (A): CB 19.454 19.454 23.166 -3.712 RESID 111 (A): H 8.583 8.583 8.679 -0.096 RESID 112 (F): N 114.600 114.600 118.140 -3.540 RESID 112 (F): H 9.000 9.000 8.517 0.483 RESID 113 (L): N 121.652 121.652 119.025 2.627 RESID 113 (L): HA 4.274 4.274 5.173 -0.899 RESID 113 (L): CA 49.340 49.340 54.505 -5.165 RESID 113 (L): CB 37.780 37.780 45.669 -7.889 RESID 113 (L): H 9.131 9.131 8.538 0.593 RESID 114 (L): N 124.996 124.996 114.238 10.758 RESID 114 (L): HA 4.768 4.768 4.876 -0.108 RESID 114 (L): CA 50.230 50.230 53.998 -3.768 RESID 114 (L): CB 37.780 37.780 45.184 -7.404 RESID 114 (L): H 8.770 8.770 8.590 0.180 RESID 115 (F): N 125.100 125.100 115.011 10.089 RESID 115 (F): H 8.474 8.474 7.188 1.286 RESID 116 (Q): N 122.313 122.313 120.196 2.117 RESID 116 (Q): HA 3.894 3.894 4.128 -0.234 RESID 116 (Q): H 8.074 8.074 8.644 -0.570 RESID 117 (D): N 117.800 117.800 117.173 0.627 RESID 117 (D): HA 4.948 4.948 4.820 0.128 RESID 117 (D): H 8.815 8.815 8.267 0.548 RESID 118 (E): N 126.573 126.573 118.923 7.650 RESID 118 (E): HA 3.708 3.708 4.493 -0.785 RESID 118 (E): H 9.228 9.228 8.828 0.400 RESID 119 (S): N 116.603 116.603 117.258 -0.655 RESID 119 (S): H 8.842 8.842 7.955 0.887 RESID 120 (S): N 120.418 120.418 116.958 3.460 RESID 120 (S): HA 4.055 4.055 4.484 -0.429 RESID 120 (S): CA 58.870 58.870 60.046 -1.176 RESID 120 (S): CB 60.604 60.604 62.767 -2.163 RESID 120 (S): H 7.585 7.585 8.596 -1.011 RESID 121 (V): N 120.811 120.811 121.279 -0.468 RESID 121 (V): HA 2.784 2.784 4.112 -1.328 RESID 121 (V): CA 63.281 63.281 67.091 -3.810 RESID 121 (V): CB 27.795 27.795 31.841 -4.046 RESID 121 (V): H 7.278 7.278 7.418 -0.140 RESID 122 (Q): N 117.760 117.760 119.037 -1.277 RESID 122 (Q): HA 3.598 3.598 4.087 -0.489 RESID 122 (Q): H 7.085 7.085 7.787 -0.702 RESID 123 (A): N 120.859 120.859 122.788 -1.929 RESID 123 (A): HA 4.038 4.038 4.036 0.002 RESID 123 (A): H 7.189 7.189 7.515 -0.326 RESID 124 (L): N 121.200 121.200 118.975 2.225 RESID 124 (L): HA 2.632 2.632 4.033 -1.401 RESID 124 (L): CA 54.190 54.190 57.482 -3.292 RESID 124 (L): CB 37.795 37.795 41.471 -3.676 RESID 124 (L): H 7.422 7.422 8.080 -0.658 RESID 125 (I): N 121.069 121.069 118.881 2.188 RESID 125 (I): HA 3.353 3.353 3.761 -0.408 RESID 125 (I): CA 62.708 62.708 64.688 -1.980 RESID 125 (I): H 7.998 7.998 7.556 0.442 RESID 126 (D): N 119.629 119.629 120.644 -1.015 RESID 126 (D): HA 4.268 4.268 4.461 -0.193 RESID 126 (D): CA 53.740 53.740 55.542 -1.802 RESID 126 (D): CB 37.669 37.669 41.234 -3.566 RESID 126 (D): H 8.093 8.093 7.684 0.409 RESID 127 (A): N 121.521 121.521 120.959 0.562 RESID 127 (A): HA 4.375 4.375 4.377 -0.002 RESID 127 (A): CA 49.382 49.382 52.355 -2.973 RESID 127 (A): CB 17.572 17.572 18.158 -0.586 RESID 127 (A): H 7.401 7.401 7.280 0.121 RESID 128 (C): N 117.604 117.604 115.680 1.924 RESID 128 (C): HA 4.513 4.513 4.762 -0.249 RESID 128 (C): CA 58.740 58.740 56.240 2.500 RESID 128 (C): CB 27.155 27.155 30.198 -3.043 RESID 128 (C): H 7.317 7.317 7.250 0.067 RESID 129 (I): N 121.508 121.508 121.781 -0.273 RESID 129 (I): HA 4.278 4.278 4.327 -0.049 RESID 129 (I): CA 57.170 57.170 61.351 -4.181 RESID 129 (I): CB 37.118 37.118 39.140 -2.022 RESID 129 (I): H 8.959 8.959 8.186 0.773 RESID 130 (E): N 127.148 127.148 123.620 3.528 RESID 130 (E): HA 5.313 5.313 4.703 0.610 RESID 130 (E): CA 51.701 51.701 54.178 -2.477 RESID 130 (E): CB 28.511 28.511 32.918 -4.407 RESID 130 (E): H 8.393 8.393 8.380 0.013 RESID 131 (E): N 127.652 127.652 119.757 7.895 RESID 131 (E): HA 4.456 4.456 4.563 -0.107 RESID 131 (E): CA 53.082 53.082 54.944 -1.862 RESID 131 (E): CB 29.669 29.669 31.971 -2.302 RESID 131 (E): H 9.126 9.126 8.423 0.703 RESID 133 (G): N 104.859 104.859 104.714 0.145 RESID 133 (G): CA 42.577 42.577 45.191 -2.615 RESID 133 (G): H 8.791 8.791 8.078 0.713 RESID 134 (K): N 122.658 122.658 116.713 5.945 RESID 134 (K): HA 4.407 4.407 4.474 -0.067 RESID 134 (K): CA 51.842 51.842 55.653 -3.811 RESID 134 (K): CB 33.345 33.345 34.376 -1.031 RESID 134 (K): H 7.808 7.808 7.166 0.642 RESID 135 (L): N 121.163 121.163 118.628 2.535 RESID 135 (L): H 8.109 8.109 8.158 -0.049 RESID 136 (Y): N 117.663 117.663 117.560 0.103 RESID 136 (Y): HA 5.690 5.690 5.496 0.194 RESID 136 (Y): CA 53.749 53.749 56.911 -3.162 RESID 136 (Y): CB 39.997 39.997 43.098 -3.101 RESID 136 (Y): H 8.893 8.893 8.822 0.071 RESID 137 (L): N 122.600 122.600 121.169 1.431 RESID 137 (L): HA 4.698 4.698 4.861 -0.163 RESID 137 (L): CA 50.890 50.890 53.018 -2.128 RESID 137 (L): CB 43.361 43.361 46.191 -2.830 RESID 137 (L): H 8.672 8.672 8.620 0.052 RESID 138 (C): N 122.716 122.716 124.553 -1.837 RESID 138 (C): HA 4.979 4.979 4.561 0.418 RESID 138 (C): CA 56.767 56.767 58.908 -2.142 RESID 138 (C): CB 25.374 25.374 25.505 -0.130 RESID 138 (C): H 8.351 8.351 8.846 -0.495 RESID 139 (V): N 120.003 120.003 120.364 -0.361 RESID 139 (V): HA 4.358 4.358 4.064 0.294 RESID 139 (V): CA 57.270 57.270 61.856 -4.586 RESID 139 (V): CB 32.351 32.351 31.971 0.380 RESID 139 (V): H 8.504 8.504 7.408 1.096 RESID 140 (S): N 117.330 117.330 115.336 1.994 RESID 140 (S): HA 5.279 5.279 4.266 1.013 RESID 140 (S): CA 54.327 54.327 60.248 -5.921 RESID 140 (S): CB 62.714 62.714 63.176 -0.462 RESID 140 (S): H 8.230 8.230 7.901 0.329 RESID 141 (S): N 123.696 123.696 121.799 1.897 RESID 141 (S): H 9.237 9.237 8.350 0.887 RESID 142 (P): HA 4.152 4.152 4.468 -0.316 RESID 142 (P): CA 62.677 62.677 63.360 -0.683 RESID 142 (P): CB 29.152 29.152 32.118 -2.966 RESID 143 (T): N 104.358 104.358 109.930 -5.572 RESID 143 (T): H 7.663 7.663 8.373 -0.710 RESID 144 (I): N 125.490 125.490 120.672 4.818 RESID 144 (I): HA 4.176 4.176 4.373 -0.197 RESID 144 (I): CA 57.360 57.360 60.109 -2.749 RESID 144 (I): CB 36.030 36.030 41.167 -5.137 RESID 144 (I): H 7.465 7.465 7.356 0.109 RESID 145 (K): N 125.943 125.943 125.837 0.106 RESID 145 (K): HA 4.402 4.402 4.466 -0.064 RESID 145 (K): CA 51.420 51.420 54.837 -3.417 RESID 145 (K): CB 29.784 29.784 34.429 -4.645 RESID 145 (K): H 8.266 8.266 8.201 0.065 RESID 146 (D): N 123.335 123.335 117.627 5.708 RESID 146 (D): HA 3.794 3.794 4.331 -0.537 RESID 146 (D): CA 52.220 52.220 55.710 -3.490 RESID 146 (D): CB 36.573 36.573 40.326 -3.753 RESID 146 (D): H 8.676 8.676 8.691 -0.015 RESID 147 (K): N 123.100 123.100 118.355 4.745 RESID 147 (K): H 8.487 8.487 7.570 0.917 RESID 149 (V): N 124.600 124.600 116.545 8.055 RESID 149 (V): HA 4.626 4.626 4.583 0.043 RESID 149 (V): CB 29.903 29.903 33.880 -3.977 RESID 149 (V): H 9.108 9.108 8.516 0.592 RESID 150 (Q): N 124.500 124.500 125.226 -0.726 RESID 150 (Q): CB 26.432 26.432 29.298 -2.866 RESID 150 (Q): H 8.518 8.518 8.749 -0.231 RESID 151 (I): N 128.000 128.000 125.363 2.637 RESID 151 (I): CB 34.305 34.305 41.594 -7.289 RESID 151 (I): H 8.402 8.402 8.058 0.344 RESID 152 (R): N 127.200 127.200 123.989 3.211 RESID 152 (R): HA 5.146 5.146 4.984 0.162 RESID 152 (R): CA 49.680 49.680 54.223 -4.543 RESID 152 (R): CB 29.767 29.767 33.373 -3.606 RESID 152 (R): H 9.351 9.351 8.603 0.748 RESID 153 (P): HA 5.021 5.021 5.518 -0.497 RESID 153 (P): CA 59.003 59.003 62.080 -3.077 RESID 153 (P): CB 30.357 30.357 33.408 -3.051 RESID 154 (W): N 125.145 125.145 119.197 5.948 RESID 154 (W): HA 5.030 5.030 5.000 0.030 RESID 154 (W): CA 53.310 53.310 56.358 -3.048 RESID 154 (W): CB 29.024 29.024 33.373 -4.349 RESID 154 (W): H 10.691 10.691 8.075 2.616 RESID 155 (N): N 129.000 129.000 120.028 8.972 RESID 155 (N): HA 4.451 4.451 4.511 -0.060 RESID 155 (N): CA 49.450 49.450 51.311 -1.861 RESID 155 (N): CB 35.636 35.636 37.478 -1.842 RESID 155 (N): H 8.148 8.148 7.088 1.060 RESID 156 (L): N 124.700 124.700 119.819 4.881 RESID 156 (L): HA 4.121 4.121 4.830 -0.709 RESID 156 (L): CA 54.280 54.280 56.281 -2.001 RESID 156 (L): CB 38.090 38.090 41.213 -3.123 RESID 156 (L): H 8.275 8.275 8.064 0.211 RESID 157 (S): N 113.315 113.315 110.814 2.501 RESID 157 (S): HA 4.210 4.210 4.508 -0.298 RESID 157 (S): CA 57.310 57.310 58.330 -1.020 RESID 157 (S): CB 60.121 60.121 64.042 -3.921 RESID 157 (S): H 8.505 8.505 7.955 0.550 RESID 158 (D): N 120.177 120.177 121.899 -1.722 RESID 158 (D): HA 4.830 4.830 4.589 0.241 RESID 158 (D): CA 52.414 52.414 54.036 -1.622 RESID 158 (D): CB 37.319 37.319 40.955 -3.636 RESID 158 (D): H 7.715 7.715 7.532 0.183 RESID 159 (S): N 112.200 112.200 114.755 -2.555 RESID 159 (S): HA 4.420 4.420 4.434 -0.014 RESID 159 (S): CA 57.730 57.730 60.903 -3.172 RESID 159 (S): CB 61.028 61.028 63.376 -2.348 RESID 159 (S): H 7.582 7.582 7.624 -0.042 RESID 160 (D): N 119.564 119.564 120.675 -1.111 RESID 160 (D): HA 5.259 5.259 5.019 0.240 RESID 160 (D): CA 51.530 51.530 54.113 -2.583 RESID 160 (D): CB 43.621 43.621 42.345 1.276 RESID 160 (D): H 7.300 7.300 7.451 -0.151 RESID 161 (F): N 121.500 121.500 125.749 -4.249 RESID 161 (F): HA 4.569 4.569 4.634 -0.065 RESID 161 (F): CB 38.575 38.575 38.050 0.525 RESID 161 (F): H 8.699 8.699 9.202 -0.503 RESID 162 (V): N 129.301 129.301 123.602 5.699 RESID 162 (V): HA 3.832 3.832 4.016 -0.184 RESID 162 (V): CA 58.855 58.855 64.350 -5.495 RESID 162 (V): CB 28.671 28.671 32.252 -3.581 RESID 162 (V): H 8.020 8.020 8.079 -0.059 RESID 163 (M): N 128.410 128.410 125.181 3.229 RESID 163 (M): HA 3.818 3.818 4.736 -0.918 RESID 163 (M): CA 53.767 53.767 55.955 -2.188 RESID 163 (M): CB 31.896 31.896 35.676 -3.780 RESID 163 (M): H 7.214 7.214 8.868 -1.654 RESID 164 (D): N 116.727 116.727 117.640 -0.913 RESID 164 (D): HA 4.582 4.582 4.833 -0.251 RESID 164 (D): CB 38.718 38.718 44.315 -5.597 RESID 164 (D): H 7.721 7.721 8.095 -0.374 RESID 166 (S): N 116.619 116.619 116.464 0.155 RESID 166 (S): HA 4.194 4.194 4.344 -0.150 RESID 166 (S): CA 56.808 56.808 60.086 -3.278 RESID 166 (S): CB 60.731 60.731 63.747 -3.016 RESID 166 (S): H 8.310 8.310 8.296 0.014 RESID 167 (Q): N 121.164 121.164 119.726 1.438 RESID 167 (Q): HA 4.612 4.612 4.606 0.006 RESID 167 (Q): CB 26.455 26.455 30.554 -4.099 RESID 167 (Q): H 6.936 6.936 7.572 -0.636 RESID 168 (P): HA 4.191 4.191 4.480 -0.289 RESID 168 (P): CA 58.869 58.869 62.165 -3.296 RESID 168 (P): CB 28.862 28.862 32.837 -3.975 RESID 169 (L): N 123.552 123.552 119.874 3.678 RESID 169 (L): HA 3.758 3.758 4.090 -0.332 RESID 169 (L): CA 51.798 51.798 55.657 -3.860 RESID 169 (L): CB 37.603 37.603 41.639 -4.037 RESID 169 (L): H 8.168 8.168 8.075 0.093 RESID 170 (D): N 125.918 125.918 124.989 0.929 RESID 170 (D): H 8.414 8.414 8.107 0.307 RESID 171 (P): HA 4.082 4.082 4.363 -0.281 RESID 171 (P): CA 62.190 62.190 64.665 -2.475 RESID 171 (P): CB 29.457 29.457 32.042 -2.585 RESID 172 (R): N 114.928 114.928 114.522 0.406 RESID 172 (R): HA 4.050 4.050 4.398 -0.348 RESID 172 (R): CA 54.401 54.401 56.121 -1.720 RESID 172 (R): CB 26.160 26.160 30.005 -3.845 RESID 172 (R): H 7.914 7.914 8.705 -0.791 RESID 173 (K): N 117.412 117.412 117.270 0.142 RESID 173 (K): HA 3.282 3.282 4.385 -1.103 RESID 173 (K): CA 52.416 52.416 55.504 -3.088 RESID 173 (K): CB 30.367 30.367 33.896 -3.529 RESID 173 (K): H 7.401 7.401 8.038 -0.637 RESID 174 (T): N 116.695 116.695 116.972 -0.277 RESID 174 (T): HA 5.483 5.483 4.646 0.837 RESID 174 (T): CA 58.529 58.529 64.040 -5.511 RESID 174 (T): CB 66.690 66.690 69.598 -2.908 RESID 174 (T): H 6.913 6.913 7.640 -0.727 RESID 175 (I): N 119.419 119.419 121.967 -2.548 RESID 175 (I): HA 5.138 5.138 4.535 0.603 RESID 175 (I): CA 56.590 56.590 60.295 -3.705 RESID 175 (I): CB 36.499 36.499 42.639 -6.140 RESID 175 (I): H 9.448 9.448 9.084 0.364 RESID 176 (F): N 124.147 124.147 125.385 -1.238 RESID 176 (F): HA 4.932 4.932 5.083 -0.151 RESID 176 (F): CA 53.947 53.947 56.045 -2.098 RESID 176 (F): CB 39.305 39.305 43.051 -3.746 RESID 176 (F): H 9.429 9.429 9.461 -0.032 RESID 177 (V): N 126.730 126.730 125.833 0.897 RESID 177 (V): HA 4.809 4.809 4.734 0.075 RESID 177 (V): CA 56.758 56.758 60.617 -3.859 RESID 177 (V): CB 29.783 29.783 34.461 -4.678 RESID 177 (V): H 8.108 8.108 8.000 0.108 RESID 178 (G): N 114.008 114.008 113.254 0.754 RESID 178 (G): CA 41.570 41.570 43.255 -1.685 RESID 178 (G): H 9.031 9.031 8.316 0.715 RESID 179 (G): N 111.427 111.427 106.845 4.582 RESID 179 (G): CA 43.020 43.020 45.219 -2.199 RESID 179 (G): H 8.126 8.126 8.538 -0.412 RESID 180 (V): N 120.317 120.317 118.919 1.398 RESID 180 (V): HA 3.313 3.313 4.468 -1.155 RESID 180 (V): CA 57.720 57.720 59.211 -1.491 RESID 180 (V): CB 29.608 29.608 32.110 -2.502 RESID 180 (V): H 6.852 6.852 7.659 -0.807 RESID 181 (P): HA 4.234 4.234 4.530 -0.296 RESID 181 (P): CA 59.748 59.748 62.421 -2.673 RESID 182 (R): N 124.337 124.337 118.753 5.584 RESID 182 (R): H 8.691 8.691 8.317 0.374 RESID 183 (P): HA 4.396 4.396 4.373 0.023 RESID 183 (P): CA 60.670 60.670 63.489 -2.819 RESID 183 (P): CB 28.825 28.825 31.592 -2.767 RESID 184 (L): N 121.200 121.200 117.568 3.632 RESID 184 (L): HA 3.862 3.862 4.642 -0.780 RESID 184 (L): CA 53.230 53.230 53.719 -0.489 RESID 184 (L): CB 40.411 40.411 43.174 -2.763 RESID 184 (L): H 7.450 7.450 7.480 -0.030 RESID 185 (R): N 124.000 124.000 119.949 4.051 RESID 185 (R): HA 4.464 4.464 4.634 -0.170 RESID 185 (R): H 8.376 8.376 8.470 -0.094 RESID 186 (A): N 125.906 125.906 122.198 3.708 RESID 186 (A): HA 3.541 3.541 3.907 -0.366 RESID 186 (A): CA 54.006 54.006 53.062 0.944 RESID 186 (A): CB 14.801 14.801 16.889 -2.088 RESID 186 (A): H 8.547 8.547 8.556 -0.009 RESID 187 (V): N 116.224 116.224 120.585 -4.361 RESID 187 (V): HA 2.954 2.954 3.770 -0.816 RESID 187 (V): CA 60.592 60.592 66.334 -5.742 RESID 187 (V): CB 27.573 27.573 31.678 -4.105 RESID 187 (V): H 8.699 8.699 7.869 0.830 RESID 188 (E): N 120.948 120.948 118.849 2.099 RESID 188 (E): HA 3.587 3.587 3.879 -0.292 RESID 188 (E): CA 55.458 55.458 58.804 -3.346 RESID 188 (E): CB 26.318 26.318 28.967 -2.649 RESID 188 (E): H 6.125 6.125 7.849 -1.724 RESID 189 (L): N 119.955 119.955 120.656 -0.701 RESID 189 (L): HA 3.699 3.699 4.169 -0.470 RESID 189 (L): CA 54.909 54.909 57.199 -2.289 RESID 189 (L): CB 38.017 38.017 41.933 -3.916 RESID 189 (L): H 7.536 7.536 7.391 0.145 RESID 190 (A): N 118.791 118.791 120.022 -1.231 RESID 190 (A): HA 3.565 3.565 3.946 -0.381 RESID 190 (A): CA 52.506 52.506 54.709 -2.203 RESID 190 (A): CB 15.577 15.577 18.866 -3.289 RESID 190 (A): H 8.121 8.121 8.119 0.002 RESID 191 (M): N 116.393 116.393 116.520 -0.127 RESID 191 (M): HA 3.875 3.875 4.261 -0.386 RESID 191 (M): CA 55.763 55.763 57.815 -2.052 RESID 191 (M): CB 29.141 29.141 32.458 -3.317 RESID 191 (M): H 7.827 7.827 7.479 0.348 RESID 192 (I): N 121.222 121.222 117.816 3.406 RESID 192 (I): HA 3.548 3.548 3.685 -0.137 RESID 192 (I): CA 62.245 62.245 64.176 -1.931 RESID 192 (I): CB 36.148 36.148 37.461 -1.312 RESID 192 (I): H 8.189 8.189 7.319 0.870 RESID 193 (M): N 116.171 116.171 116.954 -0.783 RESID 193 (M): HA 4.331 4.331 4.264 0.067 RESID 193 (M): CA 54.085 54.085 56.298 -2.213 RESID 193 (M): CB 28.849 28.849 30.845 -1.996 RESID 193 (M): H 7.632 7.632 7.609 0.023 RESID 194 (D): N 122.971 122.971 118.915 4.056 RESID 194 (D): HA 4.231 4.231 4.510 -0.279 RESID 194 (D): CA 55.322 55.322 55.525 -0.203 RESID 194 (D): CB 40.060 40.060 40.942 -0.882 RESID 194 (D): H 8.802 8.802 7.785 1.017 RESID 195 (R): N 119.387 119.387 119.257 0.130 RESID 195 (R): HA 3.933 3.933 4.224 -0.291 RESID 195 (R): CA 55.770 55.770 57.923 -2.153 RESID 195 (R): CB 27.078 27.078 30.965 -3.887 RESID 195 (R): H 7.796 7.796 7.660 0.136 RESID 196 (L): N 118.014 118.014 114.803 3.211 RESID 196 (L): HA 3.764 3.764 4.402 -0.638 RESID 196 (L): CA 54.450 54.450 55.424 -0.974 RESID 196 (L): CB 39.829 39.829 43.007 -3.178 RESID 196 (L): H 7.176 7.176 7.403 -0.227 RESID 197 (Y): N 115.117 115.117 118.881 -3.764 RESID 197 (Y): HA 4.784 4.784 4.757 0.027 RESID 197 (Y): CA 55.120 55.120 56.322 -1.202 RESID 197 (Y): CB 39.360 39.360 38.755 0.605 RESID 197 (Y): H 7.941 7.941 7.550 0.391 RESID 198 (G): N 111.692 111.692 107.548 4.144 RESID 198 (G): CA 41.330 41.330 45.340 -4.010 RESID 198 (G): H 8.070 8.070 7.854 0.216 RESID 199 (G): N 100.236 100.236 106.764 -6.528 RESID 199 (G): CA 44.419 44.419 44.517 -0.098 RESID 199 (G): H 7.755 7.755 8.178 -0.423 RESID 200 (V): N 122.179 122.179 118.144 4.035 RESID 200 (V): HA 3.694 3.694 3.376 0.318 RESID 200 (V): CA 61.621 61.621 63.001 -1.380 RESID 200 (V): CB 29.141 29.141 32.621 -3.480 RESID 200 (V): H 8.087 8.087 7.587 0.500 RESID 201 (C): N 121.071 121.071 126.368 -5.297 RESID 201 (C): HA 4.943 4.943 4.816 0.127 RESID 201 (C): CA 53.821 53.821 59.133 -5.312 RESID 201 (C): CB 26.777 26.777 30.211 -3.434 RESID 201 (C): H 9.177 9.177 8.748 0.429 RESID 202 (Y): N 127.927 127.927 119.786 8.141 RESID 202 (Y): HA 5.190 5.190 4.990 0.200 RESID 202 (Y): CA 54.430 54.430 56.921 -2.491 RESID 202 (Y): CB 39.657 39.657 41.786 -2.129 RESID 202 (Y): H 7.748 7.748 7.824 -0.076 RESID 203 (A): N 128.633 128.633 124.631 4.002 RESID 203 (A): HA 4.668 4.668 4.830 -0.162 RESID 203 (A): CA 47.838 47.838 50.258 -2.420 RESID 203 (A): CB 20.030 20.030 22.467 -2.437 RESID 203 (A): H 8.135 8.135 7.616 0.519 RESID 204 (G): N 107.366 107.366 105.588 1.778 RESID 204 (G): CA 41.300 41.300 45.737 -4.437 RESID 204 (G): H 8.798 8.798 8.355 0.443 RESID 205 (I): N 122.700 122.700 115.484 7.216 RESID 205 (I): CB 36.207 36.207 40.464 -4.257 RESID 205 (I): H 8.882 8.882 7.775 1.107 RESID 206 (D): N 129.550 129.550 121.410 8.140 RESID 206 (D): HA 4.524 4.524 4.689 -0.165 RESID 206 (D): CA 51.810 51.810 54.964 -3.154 RESID 206 (D): CB 37.485 37.485 42.332 -4.847 RESID 206 (D): H 8.765 8.765 8.662 0.103 RESID 207 (T): N 113.305 113.305 112.689 0.616 RESID 207 (T): HA 4.678 4.678 4.650 0.028 RESID 207 (T): CB 69.251 69.251 72.584 -3.333 RESID 207 (T): H 8.111 8.111 7.949 0.162 RESID 208 (D): N 123.334 123.334 121.854 1.480 RESID 208 (D): HA 4.710 4.710 4.985 -0.275 RESID 208 (D): CA 49.620 49.620 50.772 -1.152 RESID 208 (D): CB 39.160 39.160 42.428 -3.268 RESID 208 (D): H 8.576 8.576 8.589 -0.013 RESID 210 (E): N 118.451 118.451 120.014 -1.563 RESID 210 (E): HA 4.204 4.204 4.177 0.027 RESID 210 (E): CA 55.334 55.334 58.352 -3.018 RESID 210 (E): CB 27.248 27.248 30.109 -2.861 RESID 210 (E): H 7.798 7.798 8.338 -0.540 RESID 211 (L): N 119.247 119.247 111.893 7.354 RESID 211 (L): HA 4.332 4.332 4.731 -0.399 RESID 211 (L): CA 51.248 51.248 53.847 -2.599 RESID 211 (L): H 9.677 9.677 7.424 2.253 RESID 212 (K): N 120.800 120.800 116.630 4.170 RESID 212 (K): HA 4.019 4.019 4.036 -0.017 RESID 212 (K): CA 53.652 53.652 57.507 -3.855 RESID 212 (K): H 8.105 8.105 8.367 -0.262 RESID 213 (Y): N 118.900 118.900 119.329 -0.429 RESID 213 (Y): H 7.305 7.305 7.489 -0.184 RESID 215 (K): N 119.800 119.800 119.982 -0.182 RESID 215 (K): HA 4.299 4.299 4.526 -0.227 RESID 215 (K): CA 52.560 52.560 55.233 -2.674 RESID 215 (K): H 8.364 8.364 8.188 0.176 RESID 216 (G): N 109.618 109.618 107.205 2.413 RESID 216 (G): CA 42.820 42.820 45.365 -2.545 RESID 216 (G): H 8.190 8.190 7.213 0.977 RESID 217 (A): N 121.816 121.816 124.081 -2.265 RESID 217 (A): HA 4.922 4.922 4.091 0.831 RESID 217 (A): H 7.476 7.476 8.117 -0.641 RESID 218 (G): N 107.137 107.137 104.252 2.885 RESID 218 (G): CA 42.437 42.437 44.930 -2.493 RESID 218 (G): H 8.489 8.489 8.181 0.308 RESID 219 (R): N 119.609 119.609 116.392 3.217 RESID 219 (R): HA 5.478 5.478 5.127 0.351 RESID 219 (R): CA 51.409 51.409 55.318 -3.909 RESID 219 (R): CB 32.440 32.440 34.529 -2.089 RESID 219 (R): H 9.024 9.024 8.940 0.084 RESID 220 (V): N 119.200 119.200 113.841 5.359 RESID 220 (V): HA 4.502 4.502 4.676 -0.174 RESID 220 (V): CA 57.918 57.918 59.171 -1.253 RESID 220 (V): H 8.156 8.156 8.897 -0.741 RESID 221 (A): N 130.527 130.527 123.677 6.850 RESID 221 (A): HA 5.161 5.161 5.399 -0.238 RESID 221 (A): CA 47.750 47.750 51.341 -3.591 RESID 221 (A): CB 19.901 19.901 21.121 -1.220 RESID 221 (A): H 9.078 9.078 8.860 0.218 RESID 222 (F): N 121.051 121.051 119.896 1.155 RESID 222 (F): HA 5.479 5.479 4.877 0.602 RESID 222 (F): CA 53.880 53.880 56.448 -2.568 RESID 222 (F): CB 40.178 40.178 41.680 -1.502 RESID 222 (F): H 8.490 8.490 7.999 0.491 RESID 223 (S): N 114.321 114.321 115.120 -0.799 RESID 223 (S): HA 4.476 4.476 3.180 1.296 RESID 223 (S): CA 54.827 54.827 57.445 -2.618 RESID 223 (S): CB 61.726 61.726 63.631 -1.905 RESID 223 (S): H 10.068 10.068 8.539 1.529 RESID 224 (N): N 117.366 117.366 119.098 -1.732 RESID 224 (N): HA 4.953 4.953 4.610 0.343 RESID 224 (N): CA 49.240 49.240 55.048 -5.808 RESID 224 (N): H 7.305 7.305 8.670 -1.365 RESID 226 (Q): N 119.965 119.965 120.424 -0.459 RESID 226 (Q): HA 3.862 3.862 3.976 -0.114 RESID 226 (Q): CA 57.061 57.061 58.251 -1.190 RESID 226 (Q): CB 24.752 24.752 28.534 -3.782 RESID 226 (Q): H 8.208 8.208 8.871 -0.663 RESID 227 (S): N 120.310 120.310 114.571 5.739 RESID 227 (S): HA 3.903 3.903 4.266 -0.363 RESID 227 (S): CA 60.013 60.013 61.503 -1.490 RESID 227 (S): CB 60.731 60.731 63.118 -2.387 RESID 227 (S): H 8.440 8.440 8.497 -0.057 RESID 228 (Y): N 119.894 119.894 121.004 -1.110 RESID 228 (Y): HA 2.977 2.977 4.069 -1.092 RESID 228 (Y): CA 57.780 57.780 60.014 -2.234 RESID 228 (Y): CB 35.028 35.028 37.526 -2.498 RESID 228 (Y): H 6.301 6.301 8.137 -1.836 RESID 229 (I): N 118.643 118.643 119.544 -0.901 RESID 229 (I): HA 3.204 3.204 3.122 0.082 RESID 229 (I): CA 59.746 59.746 62.123 -2.377 RESID 229 (I): CB 33.988 33.988 36.019 -2.030 RESID 229 (I): H 8.218 8.218 6.979 1.239 RESID 230 (A): N 125.700 125.700 121.518 4.182 RESID 230 (A): HA 3.739 3.739 3.925 -0.186 RESID 230 (A): H 7.749 7.749 7.711 0.038 RESID 231 (A): N 121.943 121.943 118.912 3.031 RESID 231 (A): HA 2.786 2.786 3.947 -1.161 RESID 231 (A): CA 51.540 51.540 53.445 -1.905 RESID 231 (A): CB 15.400 15.400 19.736 -4.336 RESID 231 (A): H 6.989 6.989 7.038 -0.049 RESID 232 (I): N 111.341 111.341 116.980 -5.639 RESID 232 (I): HA 3.501 3.501 3.919 -0.418 RESID 232 (I): CA 59.987 59.987 62.764 -2.777 RESID 232 (I): CB 34.285 34.285 38.459 -4.174 RESID 232 (I): H 7.514 7.514 7.711 -0.197 RESID 233 (S): N 117.067 117.067 115.402 1.665 RESID 233 (S): HA 4.007 4.007 4.362 -0.355 RESID 233 (S): CA 57.955 57.955 58.787 -0.832 RESID 233 (S): CB 60.090 60.090 63.498 -3.408 RESID 233 (S): H 7.786 7.786 7.402 0.384 RESID 234 (A): N 125.212 125.212 123.339 1.873 RESID 234 (A): HA 4.218 4.218 4.430 -0.212 RESID 234 (A): CA 50.332 50.332 51.231 -0.899 RESID 234 (A): CB 16.181 16.181 17.525 -1.344 RESID 234 (A): H 7.058 7.058 7.348 -0.290 RESID 235 (R): N 115.145 115.145 120.264 -5.119 RESID 235 (R): HA 3.657 3.657 4.189 -0.532 RESID 235 (R): CA 57.898 57.898 57.068 0.830 RESID 235 (R): CB 26.803 26.803 29.868 -3.065 RESID 235 (R): H 7.294 7.294 7.501 -0.207 RESID 236 (F): N 117.855 117.855 115.036 2.819 RESID 236 (F): HA 5.560 5.560 5.596 -0.036 RESID 236 (F): CA 53.134 53.134 56.967 -3.833 RESID 236 (F): CB 38.926 38.926 42.223 -3.297 RESID 236 (F): H 8.324 8.324 7.390 0.934 RESID 237 (V): N 121.353 121.353 119.892 1.461 RESID 237 (V): HA 4.219 4.219 4.530 -0.311 RESID 237 (V): CA 57.420 57.420 60.950 -3.530 RESID 237 (V): CB 32.989 32.989 36.684 -3.695 RESID 237 (V): H 8.651 8.651 8.506 0.145 RESID 238 (Q): N 127.520 127.520 120.987 6.533 RESID 238 (Q): HA 4.313 4.313 4.949 -0.636 RESID 238 (Q): CA 51.860 51.860 54.448 -2.588 RESID 238 (Q): CB 25.171 25.171 30.556 -5.385 RESID 238 (Q): H 8.521 8.521 8.400 0.121 RESID 239 (L): N 129.257 129.257 123.548 5.709 RESID 239 (L): HA 4.196 4.196 4.660 -0.464 RESID 239 (L): CA 51.580 51.580 54.913 -3.333 RESID 239 (L): CB 39.241 39.241 43.377 -4.136 RESID 239 (L): H 8.990 8.990 8.953 0.037 RESID 240 (Q): N 123.621 123.621 115.980 7.641 RESID 240 (Q): HA 5.048 5.048 4.067 0.981 RESID 240 (Q): CA 51.548 51.548 56.865 -5.317 RESID 240 (Q): CB 27.620 27.620 26.653 0.967 RESID 240 (Q): H 7.821 7.821 7.572 0.249 RESID 241 (H): N 125.123 125.123 118.018 7.105 RESID 241 (H): HA 4.385 4.385 4.675 -0.290 RESID 241 (H): CA 53.950 53.950 55.741 -1.791 RESID 241 (H): CB 29.706 29.706 31.958 -2.252 RESID 241 (H): H 8.327 8.327 7.488 0.839 RESID 244 (I): N 122.800 122.800 119.448 3.352 RESID 244 (I): HA 3.813 3.813 4.220 -0.407 RESID 244 (I): CA 58.200 58.200 60.646 -2.446 RESID 244 (I): CB 35.039 35.039 40.907 -5.868 RESID 244 (I): H 8.075 8.075 7.460 0.615 RESID 245 (D): N 129.002 129.002 121.203 7.799 RESID 245 (D): HA 5.132 5.132 4.820 0.312 RESID 245 (D): CA 50.628 50.628 55.255 -4.627 RESID 245 (D): CB 38.310 38.310 44.004 -5.694 RESID 245 (D): H 8.231 8.231 8.665 -0.434 RESID 246 (K): N 125.106 125.106 118.479 6.627 RESID 246 (K): HA 4.475 4.475 4.889 -0.414 RESID 246 (K): CA 51.812 51.812 55.218 -3.405 RESID 246 (K): CB 33.996 33.996 35.911 -1.915 RESID 246 (K): H 8.498 8.498 7.586 0.912 RESID 247 (R): N 128.309 128.309 116.701 11.608 RESID 247 (R): HA 4.716 4.716 4.222 0.494 RESID 247 (R): CA 53.080 53.080 57.580 -4.500 RESID 247 (R): CB 28.187 28.187 27.587 0.600 RESID 247 (R): H 8.446 8.446 8.360 0.086 RESID 248 (V): N 121.880 121.880 114.111 7.769 RESID 248 (V): HA 4.810 4.810 4.168 0.642 RESID 248 (V): CA 56.320 56.320 62.292 -5.973 RESID 248 (V): CB 30.494 30.494 32.794 -2.300 RESID 248 (V): H 9.013 9.013 7.618 1.395 RESID 249 (E): N 122.036 122.036 124.207 -2.171 RESID 249 (E): HA 4.421 4.421 5.024 -0.603 RESID 249 (E): CA 51.500 51.500 55.057 -3.557 RESID 249 (E): CB 29.500 29.500 32.273 -2.773 RESID 249 (E): H 8.071 8.071 7.988 0.083 RESID 250 (V): N 124.823 124.823 123.908 0.915 RESID 250 (V): HA 5.013 5.013 5.043 -0.030 RESID 250 (V): CA 57.420 57.420 61.511 -4.091 RESID 250 (V): CB 31.083 31.083 34.220 -3.137 RESID 250 (V): H 8.864 8.864 8.090 0.774 RESID 251 (K): N 124.108 124.108 125.055 -0.947 RESID 251 (K): HA 4.856 4.856 4.995 -0.139 RESID 251 (K): CA 50.475 50.475 53.280 -2.805 RESID 251 (K): CB 31.807 31.807 34.689 -2.882 RESID 251 (K): H 8.793 8.793 8.579 0.214 RESID 253 (Y): N 125.100 125.100 122.742 2.358 RESID 253 (Y): HA 4.292 4.292 4.480 -0.188 RESID 253 (Y): CA 56.520 56.520 59.540 -3.020 RESID 253 (Y): CB 36.872 36.872 40.454 -3.582 RESID 253 (Y): H 8.458 8.458 8.130 0.328 N HA C CA CB H RESID 58 (E): 0.236 ----- ----- ----- ----- 0.050 RESID 59 (R): 2.718 ----- ----- ----- ----- -0.305 RESID 60 (V): 3.414 -0.386 ----- -2.553 -5.729 -0.399 RESID 61 (E): 3.524 -0.810 ----- -2.230 -3.049 -0.350 RESID 62 (R): 2.759 -0.178 ----- -3.840 -0.276 0.894 RESID 63 (Y): 3.134 0.848 ----- -3.694 -1.483 0.947 RESID 64 (S): -4.930 ----- ----- ----- ----- -0.417 RESID 65 (R): 0.105 0.072 ----- -0.958 ----- -0.156 RESID 66 (K): -0.325 0.700 ----- -4.780 ----- 1.005 RESID 67 (V): 1.538 -0.509 ----- -3.046 -1.039 0.541 RESID 68 (F): -0.690 ----- ----- ----- -4.580 -1.607 RESID 69 (V): 5.842 0.283 ----- -4.211 -4.735 0.267 RESID 70 (G): 0.704 ----- ----- -4.892 ----- 0.662 RESID 71 (G): -0.277 ----- ----- -1.706 ----- -0.199 RESID 72 (L): -2.907 -0.335 ----- -2.877 -2.889 1.104 RESID 74 (P): ----- -0.072 ----- -3.028 ----- ----- RESID 75 (D): -1.964 -0.848 ----- -3.842 -6.982 0.394 RESID 76 (I): -4.228 0.352 ----- -2.304 ----- -1.015 RESID 77 (D): 4.083 0.065 ----- -3.591 -3.748 0.264 RESID 78 (E): 0.692 -0.463 ----- -2.153 -2.227 -0.428 RESID 79 (D): 2.909 -0.208 ----- ----- ----- -0.141 RESID 80 (E): 2.826 0.056 ----- -3.325 -2.583 0.510 RESID 81 (I): 4.386 -0.429 ----- 0.502 -2.317 1.180 RESID 82 (T): -0.863 -0.571 ----- -1.988 -2.850 0.739 RESID 83 (A): 0.589 -0.509 ----- -1.334 -2.870 0.722 RESID 84 (S): -0.541 -0.076 ----- -2.066 -2.975 0.309 RESID 85 (F): -4.356 0.421 ----- -1.124 ----- -0.021 RESID 86 (R): 3.202 ----- ----- ----- ----- 0.052 RESID 87 (R): 1.842 ----- ----- ----- ----- -1.112 RESID 88 (F): 1.237 0.489 ----- -1.301 -3.171 0.196 RESID 89 (G): 4.746 ----- ----- ----- ----- -0.491 RESID 90 (P): ----- -0.413 ----- -2.745 -3.220 ----- RESID 91 (L): 3.212 0.163 ----- -1.026 -4.550 -0.064 RESID 92 (I): -2.986 -0.371 ----- -2.534 -2.277 -1.166 RESID 93 (V): 4.429 0.000 ----- ----- ----- 0.214 RESID 94 (D): 3.962 0.111 ----- ----- -1.429 0.711 RESID 95 (W): -3.456 -0.486 ----- ----- ----- -0.314 RESID 98 (K): 2.484 ----- ----- ----- ----- -0.881 RESID 100 (E): -3.241 ----- ----- ----- ----- -0.773 RESID 105 (F): 4.756 ----- ----- ----- ----- 0.533 RESID 108 (K): -1.154 ----- ----- ----- ----- 0.652 RESID 109 (G): -1.679 ----- ----- -2.114 ----- -1.157 RESID 110 (Y): -4.384 0.552 ----- -4.028 0.432 -0.404 RESID 111 (A): -3.491 -0.751 ----- -4.099 -3.712 -0.096 RESID 112 (F): -3.540 ----- ----- ----- ----- 0.483 RESID 113 (L): 2.627 -0.899 ----- -5.165 -7.889 0.593 RESID 114 (L): 10.758 -0.108 ----- -3.768 -7.404 0.180 RESID 115 (F): 10.089 ----- ----- ----- ----- 1.286 RESID 116 (Q): 2.117 -0.234 ----- ----- ----- -0.570 RESID 117 (D): 0.627 0.128 ----- ----- ----- 0.548 RESID 118 (E): 7.650 -0.785 ----- ----- ----- 0.400 RESID 119 (S): -0.655 ----- ----- ----- ----- 0.887 RESID 120 (S): 3.460 -0.429 ----- -1.176 -2.163 -1.011 RESID 121 (V): -0.468 -1.328 ----- -3.810 -4.046 -0.140 RESID 122 (Q): -1.277 -0.489 ----- ----- ----- -0.702 RESID 123 (A): -1.929 0.002 ----- ----- ----- -0.326 RESID 124 (L): 2.225 -1.401 ----- -3.292 -3.676 -0.658 RESID 125 (I): 2.188 -0.408 ----- -1.980 ----- 0.442 RESID 126 (D): -1.015 -0.193 ----- -1.802 -3.566 0.409 RESID 127 (A): 0.562 -0.002 ----- -2.973 -0.586 0.121 RESID 128 (C): 1.924 -0.249 ----- 2.500 -3.043 0.067 RESID 129 (I): -0.273 -0.049 ----- -4.181 -2.022 0.773 RESID 130 (E): 3.528 0.610 ----- -2.477 -4.407 0.013 RESID 131 (E): 7.895 -0.107 ----- -1.862 -2.302 0.703 RESID 133 (G): 0.145 ----- ----- -2.615 ----- 0.713 RESID 134 (K): 5.945 -0.067 ----- -3.811 -1.031 0.642 RESID 135 (L): 2.535 ----- ----- ----- ----- -0.049 RESID 136 (Y): 0.103 0.194 ----- -3.162 -3.101 0.071 RESID 137 (L): 1.431 -0.163 ----- -2.128 -2.830 0.052 RESID 138 (C): -1.837 0.418 ----- -2.142 -0.130 -0.495 RESID 139 (V): -0.361 0.294 ----- -4.586 0.380 1.096 RESID 140 (S): 1.994 1.013 ----- -5.921 -0.462 0.329 RESID 141 (S): 1.897 ----- ----- ----- ----- 0.887 RESID 142 (P): ----- -0.316 ----- -0.683 -2.966 ----- RESID 143 (T): -5.572 ----- ----- ----- ----- -0.710 RESID 144 (I): 4.818 -0.197 ----- -2.749 -5.137 0.109 RESID 145 (K): 0.106 -0.064 ----- -3.417 -4.645 0.065 RESID 146 (D): 5.708 -0.537 ----- -3.490 -3.753 -0.015 RESID 147 (K): 4.745 ----- ----- ----- ----- 0.917 RESID 149 (V): 8.055 0.043 ----- ----- -3.977 0.592 RESID 150 (Q): -0.726 ----- ----- ----- -2.866 -0.231 RESID 151 (I): 2.637 ----- ----- ----- -7.289 0.344 RESID 152 (R): 3.211 0.162 ----- -4.543 -3.606 0.748 RESID 153 (P): ----- -0.497 ----- -3.077 -3.051 ----- RESID 154 (W): 5.948 0.030 ----- -3.048 -4.349 2.616 RESID 155 (N): 8.972 -0.060 ----- -1.861 -1.842 1.060 RESID 156 (L): 4.881 -0.709 ----- -2.001 -3.123 0.211 RESID 157 (S): 2.501 -0.298 ----- -1.020 -3.921 0.550 RESID 158 (D): -1.722 0.241 ----- -1.622 -3.636 0.183 RESID 159 (S): -2.555 -0.014 ----- -3.172 -2.348 -0.042 RESID 160 (D): -1.111 0.240 ----- -2.583 1.276 -0.151 RESID 161 (F): -4.249 -0.065 ----- ----- 0.525 -0.503 RESID 162 (V): 5.699 -0.184 ----- -5.495 -3.581 -0.059 RESID 163 (M): 3.229 -0.918 ----- -2.188 -3.780 -1.654 RESID 164 (D): -0.913 -0.251 ----- ----- -5.597 -0.374 RESID 166 (S): 0.155 -0.150 ----- -3.278 -3.016 0.014 RESID 167 (Q): 1.438 0.006 ----- ----- -4.099 -0.636 RESID 168 (P): ----- -0.289 ----- -3.296 -3.975 ----- RESID 169 (L): 3.678 -0.332 ----- -3.860 -4.037 0.093 RESID 170 (D): 0.929 ----- ----- ----- ----- 0.307 RESID 171 (P): ----- -0.281 ----- -2.475 -2.585 ----- RESID 172 (R): 0.406 -0.348 ----- -1.720 -3.845 -0.791 RESID 173 (K): 0.142 -1.103 ----- -3.088 -3.529 -0.637 RESID 174 (T): -0.277 0.837 ----- -5.511 -2.908 -0.727 RESID 175 (I): -2.548 0.603 ----- -3.705 -6.140 0.364 RESID 176 (F): -1.238 -0.151 ----- -2.098 -3.746 -0.032 RESID 177 (V): 0.897 0.075 ----- -3.859 -4.678 0.108 RESID 178 (G): 0.754 ----- ----- -1.685 ----- 0.715 RESID 179 (G): 4.582 ----- ----- -2.199 ----- -0.412 RESID 180 (V): 1.398 -1.155 ----- -1.491 -2.502 -0.807 RESID 181 (P): ----- -0.296 ----- -2.673 ----- ----- RESID 182 (R): 5.584 ----- ----- ----- ----- 0.374 RESID 183 (P): ----- 0.023 ----- -2.819 -2.767 ----- RESID 184 (L): 3.632 -0.780 ----- -0.489 -2.763 -0.030 RESID 185 (R): 4.051 -0.170 ----- ----- ----- -0.094 RESID 186 (A): 3.708 -0.366 ----- 0.944 -2.088 -0.009 RESID 187 (V): -4.361 -0.816 ----- -5.742 -4.105 0.830 RESID 188 (E): 2.099 -0.292 ----- -3.346 -2.649 -1.724 RESID 189 (L): -0.701 -0.470 ----- -2.289 -3.916 0.145 RESID 190 (A): -1.231 -0.381 ----- -2.203 -3.289 0.002 RESID 191 (M): -0.127 -0.386 ----- -2.052 -3.317 0.348 RESID 192 (I): 3.406 -0.137 ----- -1.931 -1.312 0.870 RESID 193 (M): -0.783 0.067 ----- -2.213 -1.996 0.023 RESID 194 (D): 4.056 -0.279 ----- -0.203 -0.882 1.017 RESID 195 (R): 0.130 -0.291 ----- -2.153 -3.887 0.136 RESID 196 (L): 3.211 -0.638 ----- -0.974 -3.178 -0.227 RESID 197 (Y): -3.764 0.027 ----- -1.202 0.605 0.391 RESID 198 (G): 4.144 ----- ----- -4.010 ----- 0.216 RESID 199 (G): -6.528 ----- ----- -0.098 ----- -0.423 RESID 200 (V): 4.035 0.318 ----- -1.380 -3.480 0.500 RESID 201 (C): -5.297 0.127 ----- -5.312 -3.434 0.429 RESID 202 (Y): 8.141 0.200 ----- -2.491 -2.129 -0.076 RESID 203 (A): 4.002 -0.162 ----- -2.420 -2.437 0.519 RESID 204 (G): 1.778 ----- ----- -4.437 ----- 0.443 RESID 205 (I): 7.216 ----- ----- ----- -4.257 1.107 RESID 206 (D): 8.140 -0.165 ----- -3.154 -4.847 0.103 RESID 207 (T): 0.616 0.028 ----- ----- -3.333 0.162 RESID 208 (D): 1.480 -0.275 ----- -1.152 -3.268 -0.013 RESID 210 (E): -1.563 0.027 ----- -3.018 -2.861 -0.540 RESID 211 (L): 7.354 -0.399 ----- -2.599 ----- 2.253 RESID 212 (K): 4.170 -0.017 ----- -3.855 ----- -0.262 RESID 213 (Y): -0.429 ----- ----- ----- ----- -0.184 RESID 215 (K): -0.182 -0.227 ----- -2.674 ----- 0.176 RESID 216 (G): 2.413 ----- ----- -2.545 ----- 0.977 RESID 217 (A): -2.265 0.831 ----- ----- ----- -0.641 RESID 218 (G): 2.885 ----- ----- -2.493 ----- 0.308 RESID 219 (R): 3.217 0.351 ----- -3.909 -2.089 0.084 RESID 220 (V): 5.359 -0.174 ----- -1.253 ----- -0.741 RESID 221 (A): 6.850 -0.238 ----- -3.591 -1.220 0.218 RESID 222 (F): 1.155 0.602 ----- -2.568 -1.502 0.491 RESID 223 (S): -0.799 1.296 ----- -2.618 -1.905 1.529 RESID 224 (N): -1.732 0.343 ----- -5.808 ----- -1.365 RESID 226 (Q): -0.459 -0.114 ----- -1.190 -3.782 -0.663 RESID 227 (S): 5.739 -0.363 ----- -1.490 -2.387 -0.057 RESID 228 (Y): -1.110 -1.092 ----- -2.234 -2.498 -1.836 RESID 229 (I): -0.901 0.082 ----- -2.377 -2.030 1.239 RESID 230 (A): 4.182 -0.186 ----- ----- ----- 0.038 RESID 231 (A): 3.031 -1.161 ----- -1.905 -4.336 -0.049 RESID 232 (I): -5.639 -0.418 ----- -2.777 -4.174 -0.197 RESID 233 (S): 1.665 -0.355 ----- -0.832 -3.408 0.384 RESID 234 (A): 1.873 -0.212 ----- -0.899 -1.344 -0.290 RESID 235 (R): -5.119 -0.532 ----- 0.830 -3.065 -0.207 RESID 236 (F): 2.819 -0.036 ----- -3.833 -3.297 0.934 RESID 237 (V): 1.461 -0.311 ----- -3.530 -3.695 0.145 RESID 238 (Q): 6.533 -0.636 ----- -2.588 -5.385 0.121 RESID 239 (L): 5.709 -0.464 ----- -3.333 -4.136 0.037 RESID 240 (Q): 7.641 0.981 ----- -5.317 0.967 0.249 RESID 241 (H): 7.105 -0.290 ----- -1.791 -2.252 0.839 RESID 244 (I): 3.352 -0.407 ----- -2.446 -5.868 0.615 RESID 245 (D): 7.799 0.312 ----- -4.627 -5.694 -0.434 RESID 246 (K): 6.627 -0.414 ----- -3.405 -1.915 0.912 RESID 247 (R): 11.608 0.494 ----- -4.500 0.600 0.086 RESID 248 (V): 7.769 0.642 ----- -5.973 -2.300 1.395 RESID 249 (E): -2.171 -0.603 ----- -3.557 -2.773 0.083 RESID 250 (V): 0.915 -0.030 ----- -4.091 -3.137 0.774 RESID 251 (K): -0.947 -0.139 ----- -2.805 -2.882 0.214 RESID 253 (Y): 2.358 -0.188 ----- -3.020 -3.582 0.328 DATA CS_STAT_INFO N RMS: 3.928 ppm Count: 169 Average Difference: -1.687 +/- 3.558 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 164 Average Difference: 0.151 +/- 0.451 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: 3.066 ppm Count: 136 Average Difference: 2.712 +/- 1.434 ppm DATA CS_STAT_INFO CB RMS: 3.473 ppm Count: 124 Average Difference: 3.052 +/- 1.663 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 169 Average Difference: -0.121 +/- 0.676 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 40.301 -4.942 RESID 58 (E): N 121.271 121.271 119.732 1.539 RESID 58 (E): H 8.290 8.290 8.559 -0.269 RESID 59 (R): N 123.406 123.406 120.862 2.544 RESID 59 (R): H 8.218 8.218 8.459 -0.241 RESID 60 (V): N 124.100 124.100 118.672 5.428 RESID 60 (V): HA 3.993 3.993 4.266 -0.273 RESID 60 (V): CA 58.790 58.790 60.679 -1.889 RESID 60 (V): CB 29.699 29.699 35.127 -5.428 RESID 60 (V): H 8.076 8.076 8.131 -0.055 RESID 61 (E): N 125.900 125.900 123.175 2.725 RESID 61 (E): HA 4.107 4.107 4.814 -0.707 RESID 61 (E): CA 53.580 53.580 55.770 -2.190 RESID 61 (E): CB 27.290 27.290 29.824 -2.534 RESID 61 (E): H 8.305 8.305 8.518 -0.213 RESID 62 (R): N 123.400 123.400 120.231 3.169 RESID 62 (R): HA 4.225 4.225 4.816 -0.591 RESID 62 (R): CA 52.600 52.600 55.653 -3.053 RESID 62 (R): CB 30.054 30.054 30.933 -0.879 RESID 62 (R): H 8.794 8.794 8.102 0.692 RESID 63 (Y): N 120.324 120.324 118.020 2.304 RESID 63 (Y): HA 5.524 5.524 4.943 0.581 RESID 63 (Y): CA 53.450 53.450 55.949 -2.499 RESID 63 (Y): CB 39.989 39.989 40.427 -0.438 RESID 63 (Y): H 8.714 8.714 7.900 0.814 RESID 64 (S): N 111.734 111.734 115.732 -3.998 RESID 64 (S): H 8.518 8.518 8.888 -0.370 RESID 65 (R): N 126.831 126.831 126.184 0.647 RESID 65 (R): HA 4.075 4.075 4.304 -0.229 RESID 65 (R): CA 55.910 55.910 56.902 -0.992 RESID 65 (R): H 8.835 8.835 8.866 -0.031 RESID 66 (K): N 121.273 121.273 121.794 -0.521 RESID 66 (K): HA 5.162 5.162 4.274 0.888 RESID 66 (K): CA 51.730 51.730 56.233 -4.503 RESID 66 (K): H 8.170 8.170 7.340 0.830 RESID 67 (V): N 127.500 127.500 127.527 -0.027 RESID 67 (V): HA 4.258 4.258 4.903 -0.645 RESID 67 (V): CA 58.100 58.100 61.238 -3.138 RESID 67 (V): CB 33.200 33.200 34.337 -1.137 RESID 67 (V): H 9.276 9.276 9.034 0.242 RESID 68 (F): N 128.235 128.235 129.571 -1.336 RESID 68 (F): CB 37.065 37.065 41.672 -4.607 RESID 68 (F): H 7.362 7.362 8.605 -1.243 RESID 69 (V): N 127.600 127.600 122.153 5.447 RESID 69 (V): HA 5.073 5.073 4.678 0.395 RESID 69 (V): CA 55.842 55.842 59.910 -4.068 RESID 69 (V): CB 30.605 30.605 35.052 -4.447 RESID 69 (V): H 8.008 8.008 7.762 0.246 RESID 70 (G): N 110.749 110.749 110.886 -0.137 RESID 70 (G): CA 41.222 41.222 45.412 -4.190 RESID 70 (G): H 8.728 8.728 7.869 0.859 RESID 71 (G): N 109.222 109.222 108.829 0.393 RESID 71 (G): CA 42.774 42.774 44.066 -1.292 RESID 71 (G): H 7.905 7.905 7.906 -0.001 RESID 72 (L): N 119.900 119.900 122.088 -2.188 RESID 72 (L): HA 3.945 3.945 4.213 -0.268 RESID 72 (L): CA 50.380 50.380 53.932 -3.552 RESID 72 (L): CB 37.845 37.845 41.227 -3.382 RESID 72 (L): H 8.340 8.340 7.456 0.884 RESID 74 (P): HA 4.199 4.199 4.229 -0.030 RESID 74 (P): CA 60.806 60.806 64.399 -3.593 RESID 75 (D): N 115.230 115.230 117.596 -2.366 RESID 75 (D): HA 3.923 3.923 4.309 -0.386 RESID 75 (D): CA 49.240 49.240 52.316 -3.076 RESID 75 (D): CB 35.792 35.792 41.139 -5.347 RESID 75 (D): H 8.196 8.196 7.840 0.356 RESID 76 (I): N 119.108 119.108 121.195 -2.087 RESID 76 (I): HA 4.485 4.485 4.052 0.433 RESID 76 (I): CA 57.170 57.170 62.068 -4.898 RESID 76 (I): H 6.844 6.844 7.265 -0.421 RESID 77 (D): N 125.800 125.800 125.644 0.156 RESID 77 (D): HA 4.815 4.815 4.855 -0.040 RESID 77 (D): CA 48.730 48.730 52.950 -4.220 RESID 77 (D): CB 39.543 39.543 44.322 -4.779 RESID 77 (D): H 8.060 8.060 8.158 -0.098 RESID 78 (E): N 118.813 118.813 121.112 -2.299 RESID 78 (E): HA 3.763 3.763 4.286 -0.523 RESID 78 (E): CA 57.470 57.470 59.966 -2.496 RESID 78 (E): CB 27.327 27.327 29.663 -2.336 RESID 78 (E): H 8.575 8.575 9.131 -0.556 RESID 79 (D): N 122.700 122.700 119.460 3.240 RESID 79 (D): HA 4.342 4.342 4.507 -0.165 RESID 79 (D): H 8.460 8.460 7.975 0.485 RESID 80 (E): N 123.900 123.900 120.824 3.076 RESID 80 (E): HA 4.151 4.151 4.202 -0.051 RESID 80 (E): CA 55.570 55.570 58.941 -3.371 RESID 80 (E): CB 26.852 26.852 29.592 -2.740 RESID 80 (E): H 8.473 8.473 8.006 0.467 RESID 81 (I): N 123.203 123.203 119.043 4.160 RESID 81 (I): HA 3.524 3.524 4.014 -0.490 RESID 81 (I): CA 63.642 63.642 64.030 -0.388 RESID 81 (I): CB 34.980 34.980 37.681 -2.701 RESID 81 (I): H 8.761 8.761 8.097 0.664 RESID 82 (T): N 116.713 116.713 116.500 0.213 RESID 82 (T): HA 3.575 3.575 4.130 -0.555 RESID 82 (T): CA 65.120 65.120 66.517 -1.397 RESID 82 (T): CB 65.487 65.487 68.560 -3.073 RESID 82 (T): H 8.356 8.356 7.787 0.569 RESID 83 (A): N 122.171 122.171 121.147 1.024 RESID 83 (A): HA 3.923 3.923 4.461 -0.538 RESID 83 (A): CA 52.224 52.224 53.293 -1.069 RESID 83 (A): CB 15.333 15.333 18.952 -3.619 RESID 83 (A): H 8.202 8.202 7.500 0.702 RESID 84 (S): N 113.950 113.950 115.699 -1.749 RESID 84 (S): HA 4.127 4.127 4.366 -0.239 RESID 84 (S): CA 58.935 58.935 61.711 -2.776 RESID 84 (S): CB 60.477 60.477 63.753 -3.276 RESID 84 (S): H 7.748 7.748 7.732 0.016 RESID 85 (F): N 115.524 115.524 120.442 -4.918 RESID 85 (F): HA 4.812 4.812 4.261 0.551 RESID 85 (F): CA 56.301 56.301 59.316 -3.015 RESID 85 (F): H 7.443 7.443 7.787 -0.344 RESID 86 (R): N 122.590 122.590 121.043 1.547 RESID 86 (R): H 8.087 8.087 8.738 -0.651 RESID 87 (R): N 118.400 118.400 116.944 1.456 RESID 87 (R): H 7.807 7.807 8.040 -0.233 RESID 88 (F): N 119.507 119.507 117.379 2.128 RESID 88 (F): HA 4.457 4.457 5.003 -0.546 RESID 88 (F): CA 56.130 56.130 58.331 -2.201 RESID 88 (F): CB 35.540 35.540 39.824 -4.284 RESID 88 (F): H 7.627 7.627 8.217 -0.590 RESID 89 (G): N 111.571 111.571 108.820 2.751 RESID 89 (G): H 7.645 7.645 8.521 -0.876 RESID 90 (P): HA 4.228 4.228 4.396 -0.168 RESID 90 (P): CA 60.609 60.609 62.747 -2.138 RESID 90 (P): CB 28.992 28.992 31.261 -2.269 RESID 91 (L): N 121.878 121.878 114.834 7.044 RESID 91 (L): HA 4.968 4.968 3.919 1.049 RESID 91 (L): CA 52.490 52.490 54.323 -1.833 RESID 91 (L): CB 40.648 40.648 43.336 -2.688 RESID 91 (L): H 7.992 7.992 7.120 0.873 RESID 92 (I): N 116.400 116.400 119.043 -2.643 RESID 92 (I): HA 4.288 4.288 4.401 -0.113 RESID 92 (I): CA 56.923 56.923 60.064 -3.141 RESID 92 (I): CB 38.873 38.873 41.581 -2.708 RESID 92 (I): H 7.601 7.601 8.446 -0.845 RESID 93 (V): N 123.826 123.826 118.452 5.374 RESID 93 (V): HA 4.626 4.626 4.756 -0.130 RESID 93 (V): H 8.412 8.412 8.008 0.404 RESID 94 (D): N 126.401 126.401 124.162 2.239 RESID 94 (D): HA 4.635 4.635 4.734 -0.099 RESID 94 (D): CB 43.133 43.133 44.054 -0.921 RESID 94 (D): H 9.072 9.072 8.587 0.485 RESID 95 (W): N 118.737 118.737 122.071 -3.334 RESID 95 (W): HA 4.782 4.782 5.154 -0.372 RESID 95 (W): H 7.724 7.724 7.548 0.176 RESID 98 (K): N 124.200 124.200 119.712 4.488 RESID 98 (K): H 7.734 7.734 8.528 -0.794 RESID 100 (E): N 117.500 117.500 116.567 0.933 RESID 100 (E): H 8.040 8.040 8.627 -0.587 RESID 105 (F): N 118.793 118.793 119.982 -1.189 RESID 105 (F): H 7.483 7.483 8.127 -0.644 RESID 108 (K): N 117.810 117.810 119.781 -1.971 RESID 108 (K): H 8.146 8.146 8.736 -0.590 RESID 109 (G): N 106.220 106.220 103.276 2.944 RESID 109 (G): CA 43.230 43.230 45.550 -2.320 RESID 109 (G): H 7.186 7.186 7.862 -0.676 RESID 110 (Y): N 115.198 115.198 120.449 -5.251 RESID 110 (Y): HA 5.310 5.310 4.586 0.724 RESID 110 (Y): CA 51.670 51.670 55.057 -3.387 RESID 110 (Y): CB 38.773 38.773 39.035 -0.262 RESID 110 (Y): H 6.865 6.865 7.726 -0.861 RESID 111 (A): N 120.226 120.226 121.260 -1.034 RESID 111 (A): HA 4.269 4.269 4.710 -0.441 RESID 111 (A): CA 47.309 47.309 51.576 -4.267 RESID 111 (A): CB 19.454 19.454 22.867 -3.413 RESID 111 (A): H 8.583 8.583 8.790 -0.207 RESID 112 (F): N 114.600 114.600 117.704 -3.104 RESID 112 (F): H 9.000 9.000 8.241 0.759 RESID 113 (L): N 121.652 121.652 118.603 3.049 RESID 113 (L): HA 4.274 4.274 5.278 -1.004 RESID 113 (L): CA 49.340 49.340 54.289 -4.949 RESID 113 (L): CB 37.780 37.780 45.567 -7.787 RESID 113 (L): H 9.131 9.131 8.659 0.472 RESID 114 (L): N 124.996 124.996 113.391 11.605 RESID 114 (L): HA 4.768 4.768 5.573 -0.805 RESID 114 (L): CA 50.230 50.230 53.541 -3.311 RESID 114 (L): CB 37.780 37.780 45.313 -7.533 RESID 114 (L): H 8.770 8.770 8.904 -0.134 RESID 115 (F): N 125.100 125.100 119.375 5.725 RESID 115 (F): H 8.474 8.474 7.996 0.478 RESID 116 (Q): N 122.313 122.313 120.276 2.037 RESID 116 (Q): HA 3.894 3.894 4.249 -0.355 RESID 116 (Q): H 8.074 8.074 7.819 0.255 RESID 117 (D): N 117.800 117.800 117.516 0.284 RESID 117 (D): HA 4.948 4.948 4.929 0.019 RESID 117 (D): H 8.815 8.815 8.253 0.562 RESID 118 (E): N 126.573 126.573 119.675 6.898 RESID 118 (E): HA 3.708 3.708 4.365 -0.657 RESID 118 (E): H 9.228 9.228 8.897 0.331 RESID 119 (S): N 116.603 116.603 114.598 2.005 RESID 119 (S): H 8.842 8.842 8.164 0.678 RESID 120 (S): N 120.418 120.418 116.449 3.969 RESID 120 (S): HA 4.055 4.055 4.358 -0.303 RESID 120 (S): CA 58.870 58.870 59.997 -1.127 RESID 120 (S): CB 60.604 60.604 62.578 -1.974 RESID 120 (S): H 7.585 7.585 8.086 -0.501 RESID 121 (V): N 120.811 120.811 120.639 0.172 RESID 121 (V): HA 2.784 2.784 3.913 -1.129 RESID 121 (V): CA 63.281 63.281 65.648 -2.367 RESID 121 (V): CB 27.795 27.795 31.240 -3.445 RESID 121 (V): H 7.278 7.278 7.675 -0.397 RESID 122 (Q): N 117.760 117.760 119.416 -1.656 RESID 122 (Q): HA 3.598 3.598 4.136 -0.538 RESID 122 (Q): H 7.085 7.085 7.811 -0.726 RESID 123 (A): N 120.859 120.859 122.775 -1.916 RESID 123 (A): HA 4.038 4.038 4.138 -0.100 RESID 123 (A): H 7.189 7.189 7.489 -0.300 RESID 124 (L): N 121.200 121.200 120.017 1.183 RESID 124 (L): HA 2.632 2.632 4.086 -1.454 RESID 124 (L): CA 54.190 54.190 57.816 -3.626 RESID 124 (L): CB 37.795 37.795 41.744 -3.949 RESID 124 (L): H 7.422 7.422 8.156 -0.734 RESID 125 (I): N 121.069 121.069 117.573 3.496 RESID 125 (I): HA 3.353 3.353 3.648 -0.295 RESID 125 (I): CA 62.708 62.708 64.965 -2.256 RESID 125 (I): H 7.998 7.998 7.574 0.424 RESID 126 (D): N 119.629 119.629 120.677 -1.048 RESID 126 (D): HA 4.268 4.268 4.448 -0.180 RESID 126 (D): CA 53.740 53.740 55.638 -1.898 RESID 126 (D): CB 37.669 37.669 41.159 -3.490 RESID 126 (D): H 8.093 8.093 7.688 0.405 RESID 127 (A): N 121.521 121.521 120.908 0.613 RESID 127 (A): HA 4.375 4.375 4.214 0.161 RESID 127 (A): CA 49.382 49.382 52.841 -3.459 RESID 127 (A): CB 17.572 17.572 18.218 -0.646 RESID 127 (A): H 7.401 7.401 7.596 -0.195 RESID 128 (C): N 117.604 117.604 115.434 2.170 RESID 128 (C): HA 4.513 4.513 4.585 -0.072 RESID 128 (C): CA 58.740 58.740 57.629 1.111 RESID 128 (C): CB 27.155 27.155 31.467 -4.312 RESID 128 (C): H 7.317 7.317 7.135 0.182 RESID 129 (I): N 121.508 121.508 120.744 0.764 RESID 129 (I): HA 4.278 4.278 4.213 0.065 RESID 129 (I): CA 57.170 57.170 62.152 -4.982 RESID 129 (I): CB 37.118 37.118 38.912 -1.794 RESID 129 (I): H 8.959 8.959 8.139 0.820 RESID 130 (E): N 127.148 127.148 123.035 4.113 RESID 130 (E): HA 5.313 5.313 4.693 0.620 RESID 130 (E): CA 51.701 51.701 55.260 -3.559 RESID 130 (E): CB 28.511 28.511 33.135 -4.624 RESID 130 (E): H 8.393 8.393 8.463 -0.070 RESID 131 (E): N 127.652 127.652 121.011 6.641 RESID 131 (E): HA 4.456 4.456 4.605 -0.149 RESID 131 (E): CA 53.082 53.082 54.595 -1.513 RESID 131 (E): CB 29.669 29.669 31.971 -2.302 RESID 131 (E): H 9.126 9.126 8.522 0.604 RESID 133 (G): N 104.859 104.859 105.133 -0.274 RESID 133 (G): CA 42.577 42.577 45.124 -2.547 RESID 133 (G): H 8.791 8.791 8.367 0.423 RESID 134 (K): N 122.658 122.658 116.043 6.615 RESID 134 (K): HA 4.407 4.407 4.540 -0.133 RESID 134 (K): CA 51.842 51.842 55.762 -3.920 RESID 134 (K): CB 33.345 33.345 33.481 -0.136 RESID 134 (K): H 7.808 7.808 7.197 0.611 RESID 135 (L): N 121.163 121.163 118.616 2.547 RESID 135 (L): H 8.109 8.109 8.224 -0.115 RESID 136 (Y): N 117.663 117.663 117.713 -0.050 RESID 136 (Y): HA 5.690 5.690 5.348 0.342 RESID 136 (Y): CA 53.749 53.749 57.239 -3.490 RESID 136 (Y): CB 39.997 39.997 42.871 -2.874 RESID 136 (Y): H 8.893 8.893 8.558 0.335 RESID 137 (L): N 122.600 122.600 119.713 2.887 RESID 137 (L): HA 4.698 4.698 4.590 0.108 RESID 137 (L): CA 50.890 50.890 53.570 -2.680 RESID 137 (L): CB 43.361 43.361 46.833 -3.472 RESID 137 (L): H 8.672 8.672 8.986 -0.314 RESID 138 (C): N 122.716 122.716 121.272 1.444 RESID 138 (C): HA 4.979 4.979 4.734 0.245 RESID 138 (C): CA 56.767 56.767 58.172 -1.405 RESID 138 (C): CB 25.374 25.374 26.547 -1.173 RESID 138 (C): H 8.351 8.351 9.117 -0.766 RESID 139 (V): N 120.003 120.003 114.679 5.324 RESID 139 (V): HA 4.358 4.358 4.109 0.249 RESID 139 (V): CA 57.270 57.270 62.475 -5.205 RESID 139 (V): CB 32.351 32.351 31.823 0.528 RESID 139 (V): H 8.504 8.504 7.634 0.870 RESID 140 (S): N 117.330 117.330 114.837 2.493 RESID 140 (S): HA 5.279 5.279 4.377 0.902 RESID 140 (S): CA 54.327 54.327 58.633 -4.306 RESID 140 (S): CB 62.714 62.714 63.742 -1.028 RESID 140 (S): H 8.230 8.230 7.572 0.658 RESID 141 (S): N 123.696 123.696 116.567 7.129 RESID 141 (S): H 9.237 9.237 7.800 1.437 RESID 142 (P): HA 4.152 4.152 4.339 -0.187 RESID 142 (P): CA 62.677 62.677 65.127 -2.450 RESID 142 (P): CB 29.152 29.152 31.499 -2.347 RESID 143 (T): N 104.358 104.358 109.501 -5.143 RESID 143 (T): H 7.663 7.663 7.624 0.039 RESID 144 (I): N 125.490 125.490 116.455 9.035 RESID 144 (I): HA 4.176 4.176 4.464 -0.288 RESID 144 (I): CA 57.360 57.360 61.617 -4.258 RESID 144 (I): CB 36.030 36.030 40.216 -4.186 RESID 144 (I): H 7.465 7.465 7.875 -0.410 RESID 145 (K): N 125.943 125.943 120.953 4.990 RESID 145 (K): HA 4.402 4.402 3.959 0.443 RESID 145 (K): CA 51.420 51.420 57.540 -6.120 RESID 145 (K): CB 29.784 29.784 29.711 0.073 RESID 145 (K): H 8.266 8.266 8.600 -0.334 RESID 146 (D): N 123.335 123.335 119.179 4.156 RESID 146 (D): HA 3.794 3.794 4.490 -0.696 RESID 146 (D): CA 52.220 52.220 53.390 -1.170 RESID 146 (D): CB 36.573 36.573 40.333 -3.760 RESID 146 (D): H 8.676 8.676 8.462 0.214 RESID 147 (K): N 123.100 123.100 116.003 7.097 RESID 147 (K): H 8.487 8.487 7.248 1.239 RESID 149 (V): N 124.600 124.600 115.287 9.313 RESID 149 (V): HA 4.626 4.626 4.592 0.034 RESID 149 (V): CB 29.903 29.903 35.381 -5.478 RESID 149 (V): H 9.108 9.108 8.653 0.455 RESID 150 (Q): N 124.500 124.500 124.209 0.291 RESID 150 (Q): CB 26.432 26.432 29.864 -3.432 RESID 150 (Q): H 8.518 8.518 8.544 -0.026 RESID 151 (I): N 128.000 128.000 123.850 4.150 RESID 151 (I): CB 34.305 34.305 41.967 -7.662 RESID 151 (I): H 8.402 8.402 8.428 -0.026 RESID 152 (R): N 127.200 127.200 123.103 4.097 RESID 152 (R): HA 5.146 5.146 4.986 0.160 RESID 152 (R): CA 49.680 49.680 54.313 -4.633 RESID 152 (R): CB 29.767 29.767 33.478 -3.711 RESID 152 (R): H 9.351 9.351 8.437 0.914 RESID 153 (P): HA 5.021 5.021 5.776 -0.755 RESID 153 (P): CA 59.003 59.003 62.001 -2.998 RESID 153 (P): CB 30.357 30.357 33.514 -3.157 RESID 154 (W): N 125.145 125.145 119.194 5.951 RESID 154 (W): HA 5.030 5.030 4.681 0.349 RESID 154 (W): CA 53.310 53.310 56.186 -2.876 RESID 154 (W): CB 29.024 29.024 32.823 -3.799 RESID 154 (W): H 10.691 10.691 8.003 2.688 RESID 155 (N): N 129.000 129.000 121.117 7.883 RESID 155 (N): HA 4.451 4.451 4.268 0.183 RESID 155 (N): CA 49.450 49.450 50.309 -0.859 RESID 155 (N): CB 35.636 35.636 37.368 -1.732 RESID 155 (N): H 8.148 8.148 7.094 1.054 RESID 156 (L): N 124.700 124.700 120.788 3.912 RESID 156 (L): HA 4.121 4.121 4.780 -0.659 RESID 156 (L): CA 54.280 54.280 56.198 -1.918 RESID 156 (L): CB 38.090 38.090 39.933 -1.843 RESID 156 (L): H 8.275 8.275 8.621 -0.346 RESID 157 (S): N 113.315 113.315 115.066 -1.751 RESID 157 (S): HA 4.210 4.210 4.514 -0.304 RESID 157 (S): CA 57.310 57.310 59.692 -2.382 RESID 157 (S): CB 60.121 60.121 64.314 -4.193 RESID 157 (S): H 8.505 8.505 8.081 0.424 RESID 158 (D): N 120.177 120.177 122.191 -2.014 RESID 158 (D): HA 4.830 4.830 4.700 0.130 RESID 158 (D): CA 52.414 52.414 54.108 -1.694 RESID 158 (D): CB 37.319 37.319 41.270 -3.951 RESID 158 (D): H 7.715 7.715 7.702 0.013 RESID 159 (S): N 112.200 112.200 114.783 -2.583 RESID 159 (S): HA 4.420 4.420 4.362 0.058 RESID 159 (S): CA 57.730 57.730 61.166 -3.436 RESID 159 (S): CB 61.028 61.028 63.700 -2.671 RESID 159 (S): H 7.582 7.582 7.611 -0.029 RESID 160 (D): N 119.564 119.564 120.403 -0.839 RESID 160 (D): HA 5.259 5.259 5.063 0.196 RESID 160 (D): CA 51.530 51.530 53.367 -1.837 RESID 160 (D): CB 43.621 43.621 42.517 1.104 RESID 160 (D): H 7.300 7.300 7.461 -0.161 RESID 161 (F): N 121.500 121.500 123.101 -1.601 RESID 161 (F): HA 4.569 4.569 4.867 -0.298 RESID 161 (F): CB 38.575 38.575 39.066 -0.491 RESID 161 (F): H 8.699 8.699 8.426 0.273 RESID 162 (V): N 129.301 129.301 124.157 5.144 RESID 162 (V): HA 3.832 3.832 4.065 -0.233 RESID 162 (V): CA 58.855 58.855 60.057 -1.202 RESID 162 (V): CB 28.671 28.671 34.197 -5.526 RESID 162 (V): H 8.020 8.020 8.347 -0.327 RESID 163 (M): N 128.410 128.410 124.629 3.781 RESID 163 (M): HA 3.818 3.818 4.669 -0.851 RESID 163 (M): CA 53.767 53.767 55.225 -1.458 RESID 163 (M): CB 31.896 31.896 34.659 -2.763 RESID 163 (M): H 7.214 7.214 8.844 -1.630 RESID 164 (D): N 116.727 116.727 118.760 -2.033 RESID 164 (D): HA 4.582 4.582 4.392 0.190 RESID 164 (D): CB 38.718 38.718 40.570 -1.852 RESID 164 (D): H 7.721 7.721 8.129 -0.408 RESID 166 (S): N 116.619 116.619 116.621 -0.002 RESID 166 (S): HA 4.194 4.194 4.584 -0.390 RESID 166 (S): CA 56.808 56.808 59.147 -2.338 RESID 166 (S): CB 60.731 60.731 62.589 -1.858 RESID 166 (S): H 8.310 8.310 8.573 -0.263 RESID 167 (Q): N 121.164 121.164 119.841 1.323 RESID 167 (Q): HA 4.612 4.612 4.845 -0.233 RESID 167 (Q): CB 26.455 26.455 29.535 -3.080 RESID 167 (Q): H 6.936 6.936 7.676 -0.740 RESID 168 (P): HA 4.191 4.191 4.516 -0.325 RESID 168 (P): CA 58.869 58.869 62.406 -3.537 RESID 168 (P): CB 28.862 28.862 32.641 -3.779 RESID 169 (L): N 123.552 123.552 119.469 4.083 RESID 169 (L): HA 3.758 3.758 4.490 -0.732 RESID 169 (L): CA 51.798 51.798 54.340 -2.542 RESID 169 (L): CB 37.603 37.603 42.806 -5.203 RESID 169 (L): H 8.168 8.168 8.074 0.094 RESID 170 (D): N 125.918 125.918 124.664 1.254 RESID 170 (D): H 8.414 8.414 8.222 0.192 RESID 171 (P): HA 4.082 4.082 4.426 -0.344 RESID 171 (P): CA 62.190 62.190 64.496 -2.306 RESID 171 (P): CB 29.457 29.457 32.197 -2.740 RESID 172 (R): N 114.928 114.928 114.656 0.272 RESID 172 (R): HA 4.050 4.050 4.422 -0.372 RESID 172 (R): CA 54.401 54.401 55.434 -1.033 RESID 172 (R): CB 26.160 26.160 29.348 -3.188 RESID 172 (R): H 7.914 7.914 8.566 -0.652 RESID 173 (K): N 117.412 117.412 117.645 -0.233 RESID 173 (K): HA 3.282 3.282 4.541 -1.259 RESID 173 (K): CA 52.416 52.416 54.362 -1.946 RESID 173 (K): CB 30.367 30.367 33.394 -3.027 RESID 173 (K): H 7.401 7.401 8.026 -0.625 RESID 174 (T): N 116.695 116.695 116.297 0.398 RESID 174 (T): HA 5.483 5.483 4.532 0.951 RESID 174 (T): CA 58.529 58.529 62.421 -3.892 RESID 174 (T): CB 66.690 66.690 71.210 -4.520 RESID 174 (T): H 6.913 6.913 7.325 -0.412 RESID 175 (I): N 119.419 119.419 121.264 -1.845 RESID 175 (I): HA 5.138 5.138 4.581 0.557 RESID 175 (I): CA 56.590 56.590 60.287 -3.697 RESID 175 (I): CB 36.499 36.499 42.524 -6.025 RESID 175 (I): H 9.448 9.448 8.972 0.476 RESID 176 (F): N 124.147 124.147 124.563 -0.416 RESID 176 (F): HA 4.932 4.932 5.286 -0.354 RESID 176 (F): CA 53.947 53.947 55.737 -1.790 RESID 176 (F): CB 39.305 39.305 43.049 -3.744 RESID 176 (F): H 9.429 9.429 9.271 0.158 RESID 177 (V): N 126.730 126.730 123.751 2.979 RESID 177 (V): HA 4.809 4.809 4.870 -0.061 RESID 177 (V): CA 56.758 56.758 60.214 -3.455 RESID 177 (V): CB 29.783 29.783 35.314 -5.531 RESID 177 (V): H 8.108 8.108 7.880 0.228 RESID 178 (G): N 114.008 114.008 111.848 2.160 RESID 178 (G): CA 41.570 41.570 43.343 -1.773 RESID 178 (G): H 9.031 9.031 8.736 0.295 RESID 179 (G): N 111.427 111.427 106.887 4.540 RESID 179 (G): CA 43.020 43.020 45.098 -2.078 RESID 179 (G): H 8.126 8.126 8.783 -0.657 RESID 180 (V): N 120.317 120.317 118.993 1.324 RESID 180 (V): HA 3.313 3.313 4.533 -1.220 RESID 180 (V): CA 57.720 57.720 59.620 -1.900 RESID 180 (V): CB 29.608 29.608 31.791 -2.183 RESID 180 (V): H 6.852 6.852 7.717 -0.865 RESID 181 (P): HA 4.234 4.234 4.524 -0.290 RESID 181 (P): CA 59.748 59.748 64.098 -4.350 RESID 182 (R): N 124.337 124.337 117.569 6.768 RESID 182 (R): H 8.691 8.691 7.991 0.700 RESID 183 (P): HA 4.396 4.396 4.102 0.294 RESID 183 (P): CA 60.670 60.670 63.243 -2.573 RESID 183 (P): CB 28.825 28.825 31.696 -2.871 RESID 184 (L): N 121.200 121.200 119.661 1.539 RESID 184 (L): HA 3.862 3.862 4.861 -0.999 RESID 184 (L): CA 53.230 53.230 53.443 -0.213 RESID 184 (L): CB 40.411 40.411 44.736 -4.325 RESID 184 (L): H 7.450 7.450 7.865 -0.415 RESID 185 (R): N 124.000 124.000 122.209 1.791 RESID 185 (R): HA 4.464 4.464 4.519 -0.055 RESID 185 (R): H 8.376 8.376 8.750 -0.374 RESID 186 (A): N 125.906 125.906 119.424 6.482 RESID 186 (A): HA 3.541 3.541 3.616 -0.075 RESID 186 (A): CA 54.006 54.006 52.860 1.146 RESID 186 (A): CB 14.801 14.801 16.603 -1.802 RESID 186 (A): H 8.547 8.547 7.595 0.952 RESID 187 (V): N 116.224 116.224 119.898 -3.674 RESID 187 (V): HA 2.954 2.954 3.565 -0.611 RESID 187 (V): CA 60.592 60.592 65.612 -5.020 RESID 187 (V): CB 27.573 27.573 31.755 -4.182 RESID 187 (V): H 8.699 8.699 7.907 0.792 RESID 188 (E): N 120.948 120.948 118.405 2.543 RESID 188 (E): HA 3.587 3.587 3.955 -0.368 RESID 188 (E): CA 55.458 55.458 59.219 -3.761 RESID 188 (E): CB 26.318 26.318 28.736 -2.418 RESID 188 (E): H 6.125 6.125 8.512 -2.387 RESID 189 (L): N 119.955 119.955 120.545 -0.590 RESID 189 (L): HA 3.699 3.699 4.083 -0.384 RESID 189 (L): CA 54.909 54.909 57.414 -2.505 RESID 189 (L): CB 38.017 38.017 41.203 -3.186 RESID 189 (L): H 7.536 7.536 7.710 -0.174 RESID 190 (A): N 118.791 118.791 120.511 -1.720 RESID 190 (A): HA 3.565 3.565 4.041 -0.476 RESID 190 (A): CA 52.506 52.506 54.648 -2.142 RESID 190 (A): CB 15.577 15.577 18.855 -3.278 RESID 190 (A): H 8.121 8.121 7.418 0.703 RESID 191 (M): N 116.393 116.393 116.389 0.004 RESID 191 (M): HA 3.875 3.875 4.335 -0.460 RESID 191 (M): CA 55.763 55.763 57.851 -2.088 RESID 191 (M): CB 29.141 29.141 32.457 -3.316 RESID 191 (M): H 7.827 7.827 7.511 0.316 RESID 192 (I): N 121.222 121.222 118.759 2.463 RESID 192 (I): HA 3.548 3.548 3.926 -0.378 RESID 192 (I): CA 62.245 62.245 64.272 -2.027 RESID 192 (I): CB 36.148 36.148 37.732 -1.584 RESID 192 (I): H 8.189 8.189 7.473 0.716 RESID 193 (M): N 116.171 116.171 117.826 -1.655 RESID 193 (M): HA 4.331 4.331 4.257 0.074 RESID 193 (M): CA 54.085 54.085 56.926 -2.841 RESID 193 (M): CB 28.849 28.849 31.041 -2.192 RESID 193 (M): H 7.632 7.632 7.675 -0.043 RESID 194 (D): N 122.971 122.971 117.610 5.361 RESID 194 (D): HA 4.231 4.231 4.618 -0.387 RESID 194 (D): CA 55.322 55.322 55.375 -0.053 RESID 194 (D): CB 40.060 40.060 41.301 -1.241 RESID 194 (D): H 8.802 8.802 7.729 1.073 RESID 195 (R): N 119.387 119.387 117.577 1.810 RESID 195 (R): HA 3.933 3.933 4.215 -0.282 RESID 195 (R): CA 55.770 55.770 57.143 -1.373 RESID 195 (R): CB 27.078 27.078 30.093 -3.015 RESID 195 (R): H 7.796 7.796 7.359 0.437 RESID 196 (L): N 118.014 118.014 120.174 -2.160 RESID 196 (L): HA 3.764 3.764 4.148 -0.384 RESID 196 (L): CA 54.450 54.450 56.765 -2.315 RESID 196 (L): CB 39.829 39.829 42.938 -3.109 RESID 196 (L): H 7.176 7.176 7.517 -0.341 RESID 197 (Y): N 115.117 115.117 115.818 -0.701 RESID 197 (Y): HA 4.784 4.784 4.746 0.038 RESID 197 (Y): CA 55.120 55.120 58.039 -2.919 RESID 197 (Y): CB 39.360 39.360 39.668 -0.308 RESID 197 (Y): H 7.941 7.941 7.868 0.073 RESID 198 (G): N 111.692 111.692 107.305 4.387 RESID 198 (G): CA 41.330 41.330 45.325 -3.995 RESID 198 (G): H 8.070 8.070 8.090 -0.020 RESID 199 (G): N 100.236 100.236 107.286 -7.050 RESID 199 (G): CA 44.419 44.419 45.184 -0.765 RESID 199 (G): H 7.755 7.755 8.389 -0.634 RESID 200 (V): N 122.179 122.179 121.362 0.817 RESID 200 (V): HA 3.694 3.694 4.105 -0.411 RESID 200 (V): CA 61.621 61.621 61.657 -0.036 RESID 200 (V): CB 29.141 29.141 35.112 -5.971 RESID 200 (V): H 8.087 8.087 8.214 -0.127 RESID 201 (C): N 121.071 121.071 122.692 -1.621 RESID 201 (C): HA 4.943 4.943 5.075 -0.132 RESID 201 (C): CA 53.821 53.821 57.554 -3.733 RESID 201 (C): CB 26.777 26.777 30.605 -3.828 RESID 201 (C): H 9.177 9.177 8.468 0.709 RESID 202 (Y): N 127.927 127.927 120.180 7.747 RESID 202 (Y): HA 5.190 5.190 4.562 0.628 RESID 202 (Y): CA 54.430 54.430 57.297 -2.867 RESID 202 (Y): CB 39.657 39.657 42.000 -2.343 RESID 202 (Y): H 7.748 7.748 8.223 -0.475 RESID 203 (A): N 128.633 128.633 125.176 3.457 RESID 203 (A): HA 4.668 4.668 4.202 0.466 RESID 203 (A): CA 47.838 47.838 50.929 -3.091 RESID 203 (A): CB 20.030 20.030 21.122 -1.092 RESID 203 (A): H 8.135 8.135 7.035 1.100 RESID 204 (G): N 107.366 107.366 104.509 2.857 RESID 204 (G): CA 41.300 41.300 45.614 -4.314 RESID 204 (G): H 8.798 8.798 7.633 1.165 RESID 205 (I): N 122.700 122.700 116.400 6.300 RESID 205 (I): CB 36.207 36.207 38.596 -2.389 RESID 205 (I): H 8.882 8.882 8.403 0.479 RESID 206 (D): N 129.550 129.550 124.290 5.260 RESID 206 (D): HA 4.524 4.524 4.869 -0.345 RESID 206 (D): CA 51.810 51.810 54.544 -2.734 RESID 206 (D): CB 37.485 37.485 41.532 -4.047 RESID 206 (D): H 8.765 8.765 8.225 0.540 RESID 207 (T): N 113.305 113.305 111.034 2.271 RESID 207 (T): HA 4.678 4.678 4.570 0.108 RESID 207 (T): CB 69.251 69.251 72.601 -3.350 RESID 207 (T): H 8.111 8.111 8.090 0.021 RESID 208 (D): N 123.334 123.334 121.640 1.694 RESID 208 (D): HA 4.710 4.710 4.989 -0.279 RESID 208 (D): CA 49.620 49.620 51.011 -1.391 RESID 208 (D): CB 39.160 39.160 42.862 -3.702 RESID 208 (D): H 8.576 8.576 8.722 -0.146 RESID 210 (E): N 118.451 118.451 120.626 -2.175 RESID 210 (E): HA 4.204 4.204 4.279 -0.075 RESID 210 (E): CA 55.334 55.334 58.284 -2.950 RESID 210 (E): CB 27.248 27.248 29.669 -2.421 RESID 210 (E): H 7.798 7.798 8.740 -0.942 RESID 211 (L): N 119.247 119.247 118.146 1.101 RESID 211 (L): HA 4.332 4.332 4.527 -0.195 RESID 211 (L): CA 51.248 51.248 54.133 -2.885 RESID 211 (L): H 9.677 9.677 8.238 1.439 RESID 212 (K): N 120.800 120.800 115.282 5.518 RESID 212 (K): HA 4.019 4.019 4.042 -0.023 RESID 212 (K): CA 53.652 53.652 57.733 -4.081 RESID 212 (K): H 8.105 8.105 8.146 -0.041 RESID 213 (Y): N 118.900 118.900 118.564 0.336 RESID 213 (Y): H 7.305 7.305 7.476 -0.171 RESID 215 (K): N 119.800 119.800 123.238 -3.438 RESID 215 (K): HA 4.299 4.299 4.438 -0.139 RESID 215 (K): CA 52.560 52.560 54.775 -2.215 RESID 215 (K): H 8.364 8.364 7.894 0.470 RESID 216 (G): N 109.618 109.618 107.820 1.798 RESID 216 (G): CA 42.820 42.820 44.635 -1.815 RESID 216 (G): H 8.190 8.190 7.665 0.525 RESID 217 (A): N 121.816 121.816 122.075 -0.259 RESID 217 (A): HA 4.922 4.922 3.811 1.111 RESID 217 (A): H 7.476 7.476 8.447 -0.971 RESID 218 (G): N 107.137 107.137 104.981 2.156 RESID 218 (G): CA 42.437 42.437 45.375 -2.938 RESID 218 (G): H 8.489 8.489 7.729 0.760 RESID 219 (R): N 119.609 119.609 116.796 2.813 RESID 219 (R): HA 5.478 5.478 5.021 0.457 RESID 219 (R): CA 51.409 51.409 55.205 -3.796 RESID 219 (R): CB 32.440 32.440 34.600 -2.160 RESID 219 (R): H 9.024 9.024 8.378 0.646 RESID 220 (V): N 119.200 119.200 118.833 0.367 RESID 220 (V): HA 4.502 4.502 4.303 0.199 RESID 220 (V): CA 57.918 57.918 60.603 -2.685 RESID 220 (V): H 8.156 8.156 8.655 -0.499 RESID 221 (A): N 130.527 130.527 129.076 1.451 RESID 221 (A): HA 5.161 5.161 5.119 0.042 RESID 221 (A): CA 47.750 47.750 51.009 -3.259 RESID 221 (A): CB 19.901 19.901 20.820 -0.919 RESID 221 (A): H 9.078 9.078 8.916 0.162 RESID 222 (F): N 121.051 121.051 118.458 2.593 RESID 222 (F): HA 5.479 5.479 5.065 0.414 RESID 222 (F): CA 53.880 53.880 55.611 -1.731 RESID 222 (F): CB 40.178 40.178 38.344 1.834 RESID 222 (F): H 8.490 8.490 8.740 -0.250 RESID 223 (S): N 114.321 114.321 120.024 -5.703 RESID 223 (S): HA 4.476 4.476 3.149 1.327 RESID 223 (S): CA 54.827 54.827 59.042 -4.215 RESID 223 (S): CB 61.726 61.726 61.061 0.665 RESID 223 (S): H 10.068 10.068 7.590 2.478 RESID 224 (N): N 117.366 117.366 118.008 -0.642 RESID 224 (N): HA 4.953 4.953 4.829 0.124 RESID 224 (N): CA 49.240 49.240 53.220 -3.980 RESID 224 (N): H 7.305 7.305 8.456 -1.151 RESID 226 (Q): N 119.965 119.965 121.407 -1.442 RESID 226 (Q): HA 3.862 3.862 3.965 -0.103 RESID 226 (Q): CA 57.061 57.061 58.236 -1.175 RESID 226 (Q): CB 24.752 24.752 28.658 -3.906 RESID 226 (Q): H 8.208 8.208 9.063 -0.855 RESID 227 (S): N 120.310 120.310 114.434 5.876 RESID 227 (S): HA 3.903 3.903 4.290 -0.387 RESID 227 (S): CA 60.013 60.013 62.077 -2.064 RESID 227 (S): CB 60.731 60.731 63.068 -2.337 RESID 227 (S): H 8.440 8.440 8.345 0.095 RESID 228 (Y): N 119.894 119.894 120.937 -1.043 RESID 228 (Y): HA 2.977 2.977 3.932 -0.955 RESID 228 (Y): CA 57.780 57.780 59.973 -2.193 RESID 228 (Y): CB 35.028 35.028 37.289 -2.261 RESID 228 (Y): H 6.301 6.301 7.631 -1.330 RESID 229 (I): N 118.643 118.643 119.025 -0.382 RESID 229 (I): HA 3.204 3.204 3.099 0.105 RESID 229 (I): CA 59.746 59.746 62.194 -2.448 RESID 229 (I): CB 33.988 33.988 36.052 -2.064 RESID 229 (I): H 8.218 8.218 7.020 1.198 RESID 230 (A): N 125.700 125.700 121.884 3.816 RESID 230 (A): HA 3.739 3.739 4.023 -0.284 RESID 230 (A): H 7.749 7.749 7.691 0.058 RESID 231 (A): N 121.943 121.943 118.008 3.935 RESID 231 (A): HA 2.786 2.786 3.952 -1.166 RESID 231 (A): CA 51.540 51.540 52.505 -0.966 RESID 231 (A): CB 15.400 15.400 19.913 -4.513 RESID 231 (A): H 6.989 6.989 7.354 -0.365 RESID 232 (I): N 111.341 111.341 117.563 -6.222 RESID 232 (I): HA 3.501 3.501 4.130 -0.629 RESID 232 (I): CA 59.987 59.987 61.287 -1.300 RESID 232 (I): CB 34.285 34.285 39.273 -4.988 RESID 232 (I): H 7.514 7.514 7.311 0.203 RESID 233 (S): N 117.067 117.067 115.779 1.288 RESID 233 (S): HA 4.007 4.007 4.319 -0.312 RESID 233 (S): CA 57.955 57.955 59.432 -1.477 RESID 233 (S): CB 60.090 60.090 63.533 -3.443 RESID 233 (S): H 7.786 7.786 7.523 0.263 RESID 234 (A): N 125.212 125.212 122.367 2.845 RESID 234 (A): HA 4.218 4.218 4.576 -0.358 RESID 234 (A): CA 50.332 50.332 50.756 -0.424 RESID 234 (A): CB 16.181 16.181 18.602 -2.421 RESID 234 (A): H 7.058 7.058 7.665 -0.607 RESID 235 (R): N 115.145 115.145 120.382 -5.237 RESID 235 (R): HA 3.657 3.657 4.093 -0.436 RESID 235 (R): CA 57.898 57.898 56.706 1.192 RESID 235 (R): CB 26.803 26.803 29.409 -2.606 RESID 235 (R): H 7.294 7.294 8.371 -1.077 RESID 236 (F): N 117.855 117.855 116.049 1.806 RESID 236 (F): HA 5.560 5.560 5.645 -0.085 RESID 236 (F): CA 53.134 53.134 56.733 -3.599 RESID 236 (F): CB 38.926 38.926 42.194 -3.268 RESID 236 (F): H 8.324 8.324 7.495 0.829 RESID 237 (V): N 121.353 121.353 120.730 0.623 RESID 237 (V): HA 4.219 4.219 4.591 -0.372 RESID 237 (V): CA 57.420 57.420 61.072 -3.652 RESID 237 (V): CB 32.989 32.989 35.670 -2.681 RESID 237 (V): H 8.651 8.651 8.434 0.217 RESID 238 (Q): N 127.520 127.520 120.735 6.785 RESID 238 (Q): HA 4.313 4.313 4.524 -0.211 RESID 238 (Q): CA 51.860 51.860 57.236 -5.376 RESID 238 (Q): CB 25.171 25.171 29.414 -4.243 RESID 238 (Q): H 8.521 8.521 8.390 0.131 RESID 239 (L): N 129.257 129.257 117.402 11.855 RESID 239 (L): HA 4.196 4.196 4.009 0.187 RESID 239 (L): CA 51.580 51.580 54.980 -3.400 RESID 239 (L): CB 39.241 39.241 41.853 -2.612 RESID 239 (L): H 8.990 8.990 7.986 1.004 RESID 240 (Q): N 123.621 123.621 119.257 4.364 RESID 240 (Q): HA 5.048 5.048 4.946 0.102 RESID 240 (Q): CA 51.548 51.548 54.995 -3.447 RESID 240 (Q): CB 27.620 27.620 31.581 -3.961 RESID 240 (Q): H 7.821 7.821 8.499 -0.678 RESID 241 (H): N 125.123 125.123 119.413 5.710 RESID 241 (H): HA 4.385 4.385 4.823 -0.438 RESID 241 (H): CA 53.950 53.950 55.456 -1.506 RESID 241 (H): CB 29.706 29.706 31.770 -2.064 RESID 241 (H): H 8.327 8.327 8.240 0.087 RESID 244 (I): N 122.800 122.800 120.718 2.082 RESID 244 (I): HA 3.813 3.813 4.113 -0.300 RESID 244 (I): CA 58.200 58.200 60.812 -2.612 RESID 244 (I): CB 35.039 35.039 39.083 -4.044 RESID 244 (I): H 8.075 8.075 7.600 0.475 RESID 245 (D): N 129.002 129.002 123.839 5.163 RESID 245 (D): HA 5.132 5.132 4.635 0.497 RESID 245 (D): CA 50.628 50.628 54.784 -4.156 RESID 245 (D): CB 38.310 38.310 42.173 -3.864 RESID 245 (D): H 8.231 8.231 8.643 -0.412 RESID 246 (K): N 125.106 125.106 117.411 7.695 RESID 246 (K): HA 4.475 4.475 4.418 0.057 RESID 246 (K): CA 51.812 51.812 54.952 -3.140 RESID 246 (K): CB 33.996 33.996 34.133 -0.137 RESID 246 (K): H 8.498 8.498 7.372 1.126 RESID 247 (R): N 128.309 128.309 120.752 7.557 RESID 247 (R): HA 4.716 4.716 4.111 0.605 RESID 247 (R): CA 53.080 53.080 57.378 -4.298 RESID 247 (R): CB 28.187 28.187 29.739 -1.552 RESID 247 (R): H 8.446 8.446 8.416 0.030 RESID 248 (V): N 121.880 121.880 118.321 3.559 RESID 248 (V): HA 4.810 4.810 4.674 0.136 RESID 248 (V): CA 56.320 56.320 60.222 -3.902 RESID 248 (V): CB 30.494 30.494 35.997 -5.503 RESID 248 (V): H 9.013 9.013 8.062 0.951 RESID 249 (E): N 122.036 122.036 120.330 1.706 RESID 249 (E): HA 4.421 4.421 5.292 -0.871 RESID 249 (E): CA 51.500 51.500 54.957 -3.457 RESID 249 (E): CB 29.500 29.500 33.795 -4.295 RESID 249 (E): H 8.071 8.071 8.079 -0.008 RESID 250 (V): N 124.823 124.823 123.869 0.954 RESID 250 (V): HA 5.013 5.013 5.085 -0.072 RESID 250 (V): CA 57.420 57.420 61.024 -3.604 RESID 250 (V): CB 31.083 31.083 34.946 -3.863 RESID 250 (V): H 8.864 8.864 8.024 0.840 RESID 251 (K): N 124.108 124.108 123.600 0.508 RESID 251 (K): HA 4.856 4.856 4.896 -0.040 RESID 251 (K): CA 50.475 50.475 53.111 -2.636 RESID 251 (K): CB 31.807 31.807 33.142 -1.335 RESID 251 (K): H 8.793 8.793 8.477 0.316 RESID 253 (Y): N 125.100 125.100 122.261 2.839 RESID 253 (Y): HA 4.292 4.292 4.397 -0.105 RESID 253 (Y): CA 56.520 56.520 59.140 -2.620 RESID 253 (Y): CB 36.872 36.872 39.622 -2.750 RESID 253 (Y): H 8.458 8.458 8.147 0.311 N HA C CA CB H RESID 58 (E): 1.539 ----- ----- ----- ----- -0.269 RESID 59 (R): 2.544 ----- ----- ----- ----- -0.241 RESID 60 (V): 5.428 -0.273 ----- -1.889 -5.428 -0.055 RESID 61 (E): 2.725 -0.707 ----- -2.190 -2.534 -0.213 RESID 62 (R): 3.169 -0.591 ----- -3.053 -0.879 0.692 RESID 63 (Y): 2.304 0.581 ----- -2.499 -0.438 0.814 RESID 64 (S): -3.998 ----- ----- ----- ----- -0.370 RESID 65 (R): 0.647 -0.229 ----- -0.992 ----- -0.031 RESID 66 (K): -0.521 0.888 ----- -4.503 ----- 0.830 RESID 67 (V): -0.027 -0.645 ----- -3.138 -1.137 0.242 RESID 68 (F): -1.336 ----- ----- ----- -4.607 -1.243 RESID 69 (V): 5.447 0.395 ----- -4.068 -4.447 0.246 RESID 70 (G): -0.137 ----- ----- -4.190 ----- 0.859 RESID 71 (G): 0.393 ----- ----- -1.292 ----- -0.001 RESID 72 (L): -2.188 -0.268 ----- -3.552 -3.382 0.884 RESID 74 (P): ----- -0.030 ----- -3.593 ----- ----- RESID 75 (D): -2.366 -0.386 ----- -3.076 -5.347 0.356 RESID 76 (I): -2.087 0.433 ----- -4.898 ----- -0.421 RESID 77 (D): 0.156 -0.040 ----- -4.220 -4.779 -0.098 RESID 78 (E): -2.299 -0.523 ----- -2.496 -2.336 -0.556 RESID 79 (D): 3.240 -0.165 ----- ----- ----- 0.485 RESID 80 (E): 3.076 -0.051 ----- -3.371 -2.740 0.467 RESID 81 (I): 4.160 -0.490 ----- -0.388 -2.701 0.664 RESID 82 (T): 0.213 -0.555 ----- -1.397 -3.073 0.569 RESID 83 (A): 1.024 -0.538 ----- -1.069 -3.619 0.702 RESID 84 (S): -1.749 -0.239 ----- -2.776 -3.276 0.016 RESID 85 (F): -4.918 0.551 ----- -3.015 ----- -0.344 RESID 86 (R): 1.547 ----- ----- ----- ----- -0.651 RESID 87 (R): 1.456 ----- ----- ----- ----- -0.233 RESID 88 (F): 2.128 -0.546 ----- -2.201 -4.284 -0.590 RESID 89 (G): 2.751 ----- ----- ----- ----- -0.876 RESID 90 (P): ----- -0.168 ----- -2.138 -2.269 ----- RESID 91 (L): 7.044 1.049 ----- -1.833 -2.688 0.873 RESID 92 (I): -2.643 -0.113 ----- -3.141 -2.708 -0.845 RESID 93 (V): 5.374 -0.130 ----- ----- ----- 0.404 RESID 94 (D): 2.239 -0.099 ----- ----- -0.921 0.485 RESID 95 (W): -3.334 -0.372 ----- ----- ----- 0.176 RESID 98 (K): 4.488 ----- ----- ----- ----- -0.794 RESID 100 (E): 0.933 ----- ----- ----- ----- -0.587 RESID 105 (F): -1.189 ----- ----- ----- ----- -0.644 RESID 108 (K): -1.971 ----- ----- ----- ----- -0.590 RESID 109 (G): 2.944 ----- ----- -2.320 ----- -0.676 RESID 110 (Y): -5.251 0.724 ----- -3.387 -0.262 -0.861 RESID 111 (A): -1.034 -0.441 ----- -4.267 -3.413 -0.207 RESID 112 (F): -3.104 ----- ----- ----- ----- 0.759 RESID 113 (L): 3.049 -1.004 ----- -4.949 -7.787 0.472 RESID 114 (L): 11.605 -0.805 ----- -3.311 -7.533 -0.134 RESID 115 (F): 5.725 ----- ----- ----- ----- 0.478 RESID 116 (Q): 2.037 -0.355 ----- ----- ----- 0.255 RESID 117 (D): 0.284 0.019 ----- ----- ----- 0.562 RESID 118 (E): 6.898 -0.657 ----- ----- ----- 0.331 RESID 119 (S): 2.005 ----- ----- ----- ----- 0.678 RESID 120 (S): 3.969 -0.303 ----- -1.127 -1.974 -0.501 RESID 121 (V): 0.172 -1.129 ----- -2.367 -3.445 -0.397 RESID 122 (Q): -1.656 -0.538 ----- ----- ----- -0.726 RESID 123 (A): -1.916 -0.100 ----- ----- ----- -0.300 RESID 124 (L): 1.183 -1.454 ----- -3.626 -3.949 -0.734 RESID 125 (I): 3.496 -0.295 ----- -2.256 ----- 0.424 RESID 126 (D): -1.048 -0.180 ----- -1.898 -3.490 0.405 RESID 127 (A): 0.613 0.161 ----- -3.459 -0.646 -0.195 RESID 128 (C): 2.170 -0.072 ----- 1.111 -4.312 0.182 RESID 129 (I): 0.764 0.065 ----- -4.982 -1.794 0.820 RESID 130 (E): 4.113 0.620 ----- -3.559 -4.624 -0.070 RESID 131 (E): 6.641 -0.149 ----- -1.513 -2.302 0.604 RESID 133 (G): -0.274 ----- ----- -2.547 ----- 0.423 RESID 134 (K): 6.615 -0.133 ----- -3.920 -0.136 0.611 RESID 135 (L): 2.547 ----- ----- ----- ----- -0.115 RESID 136 (Y): -0.050 0.342 ----- -3.490 -2.874 0.335 RESID 137 (L): 2.887 0.108 ----- -2.680 -3.472 -0.314 RESID 138 (C): 1.444 0.245 ----- -1.405 -1.173 -0.766 RESID 139 (V): 5.324 0.249 ----- -5.205 0.528 0.870 RESID 140 (S): 2.493 0.902 ----- -4.306 -1.028 0.658 RESID 141 (S): 7.129 ----- ----- ----- ----- 1.437 RESID 142 (P): ----- -0.187 ----- -2.450 -2.347 ----- RESID 143 (T): -5.143 ----- ----- ----- ----- 0.039 RESID 144 (I): 9.035 -0.288 ----- -4.258 -4.186 -0.410 RESID 145 (K): 4.990 0.443 ----- -6.120 0.073 -0.334 RESID 146 (D): 4.156 -0.696 ----- -1.170 -3.760 0.214 RESID 147 (K): 7.097 ----- ----- ----- ----- 1.239 RESID 149 (V): 9.313 0.034 ----- ----- -5.478 0.455 RESID 150 (Q): 0.291 ----- ----- ----- -3.432 -0.026 RESID 151 (I): 4.150 ----- ----- ----- -7.662 -0.026 RESID 152 (R): 4.097 0.160 ----- -4.633 -3.711 0.914 RESID 153 (P): ----- -0.755 ----- -2.998 -3.157 ----- RESID 154 (W): 5.951 0.349 ----- -2.876 -3.799 2.688 RESID 155 (N): 7.883 0.183 ----- -0.859 -1.732 1.054 RESID 156 (L): 3.912 -0.659 ----- -1.918 -1.843 -0.346 RESID 157 (S): -1.751 -0.304 ----- -2.382 -4.193 0.424 RESID 158 (D): -2.014 0.130 ----- -1.694 -3.951 0.013 RESID 159 (S): -2.583 0.058 ----- -3.436 -2.671 -0.029 RESID 160 (D): -0.839 0.196 ----- -1.837 1.104 -0.161 RESID 161 (F): -1.601 -0.298 ----- ----- -0.491 0.273 RESID 162 (V): 5.144 -0.233 ----- -1.202 -5.526 -0.327 RESID 163 (M): 3.781 -0.851 ----- -1.458 -2.763 -1.630 RESID 164 (D): -2.033 0.190 ----- ----- -1.852 -0.408 RESID 166 (S): -0.002 -0.390 ----- -2.338 -1.858 -0.263 RESID 167 (Q): 1.323 -0.233 ----- ----- -3.080 -0.740 RESID 168 (P): ----- -0.325 ----- -3.537 -3.779 ----- RESID 169 (L): 4.083 -0.732 ----- -2.542 -5.203 0.094 RESID 170 (D): 1.254 ----- ----- ----- ----- 0.192 RESID 171 (P): ----- -0.344 ----- -2.306 -2.740 ----- RESID 172 (R): 0.272 -0.372 ----- -1.033 -3.188 -0.652 RESID 173 (K): -0.233 -1.259 ----- -1.946 -3.027 -0.625 RESID 174 (T): 0.398 0.951 ----- -3.892 -4.520 -0.412 RESID 175 (I): -1.845 0.557 ----- -3.697 -6.025 0.476 RESID 176 (F): -0.416 -0.354 ----- -1.790 -3.744 0.158 RESID 177 (V): 2.979 -0.061 ----- -3.455 -5.531 0.228 RESID 178 (G): 2.160 ----- ----- -1.773 ----- 0.295 RESID 179 (G): 4.540 ----- ----- -2.078 ----- -0.657 RESID 180 (V): 1.324 -1.220 ----- -1.900 -2.183 -0.865 RESID 181 (P): ----- -0.290 ----- -4.350 ----- ----- RESID 182 (R): 6.768 ----- ----- ----- ----- 0.700 RESID 183 (P): ----- 0.294 ----- -2.573 -2.871 ----- RESID 184 (L): 1.539 -0.999 ----- -0.213 -4.325 -0.415 RESID 185 (R): 1.791 -0.055 ----- ----- ----- -0.374 RESID 186 (A): 6.482 -0.075 ----- 1.146 -1.802 0.952 RESID 187 (V): -3.674 -0.611 ----- -5.020 -4.182 0.792 RESID 188 (E): 2.543 -0.368 ----- -3.761 -2.418 -2.387 RESID 189 (L): -0.590 -0.384 ----- -2.505 -3.186 -0.174 RESID 190 (A): -1.720 -0.476 ----- -2.142 -3.278 0.703 RESID 191 (M): 0.004 -0.460 ----- -2.088 -3.316 0.316 RESID 192 (I): 2.463 -0.378 ----- -2.027 -1.584 0.716 RESID 193 (M): -1.655 0.074 ----- -2.841 -2.192 -0.043 RESID 194 (D): 5.361 -0.387 ----- -0.053 -1.241 1.073 RESID 195 (R): 1.810 -0.282 ----- -1.373 -3.015 0.437 RESID 196 (L): -2.160 -0.384 ----- -2.315 -3.109 -0.341 RESID 197 (Y): -0.701 0.038 ----- -2.919 -0.308 0.073 RESID 198 (G): 4.387 ----- ----- -3.995 ----- -0.020 RESID 199 (G): -7.050 ----- ----- -0.765 ----- -0.634 RESID 200 (V): 0.817 -0.411 ----- -0.036 -5.971 -0.127 RESID 201 (C): -1.621 -0.132 ----- -3.733 -3.828 0.709 RESID 202 (Y): 7.747 0.628 ----- -2.867 -2.343 -0.475 RESID 203 (A): 3.457 0.466 ----- -3.091 -1.092 1.100 RESID 204 (G): 2.857 ----- ----- -4.314 ----- 1.165 RESID 205 (I): 6.300 ----- ----- ----- -2.389 0.479 RESID 206 (D): 5.260 -0.345 ----- -2.734 -4.047 0.540 RESID 207 (T): 2.271 0.108 ----- ----- -3.350 0.021 RESID 208 (D): 1.694 -0.279 ----- -1.391 -3.702 -0.146 RESID 210 (E): -2.175 -0.075 ----- -2.950 -2.421 -0.942 RESID 211 (L): 1.101 -0.195 ----- -2.885 ----- 1.439 RESID 212 (K): 5.518 -0.023 ----- -4.081 ----- -0.041 RESID 213 (Y): 0.336 ----- ----- ----- ----- -0.171 RESID 215 (K): -3.438 -0.139 ----- -2.215 ----- 0.470 RESID 216 (G): 1.798 ----- ----- -1.815 ----- 0.525 RESID 217 (A): -0.259 1.111 ----- ----- ----- -0.971 RESID 218 (G): 2.156 ----- ----- -2.938 ----- 0.760 RESID 219 (R): 2.813 0.457 ----- -3.796 -2.160 0.646 RESID 220 (V): 0.367 0.199 ----- -2.685 ----- -0.499 RESID 221 (A): 1.451 0.042 ----- -3.259 -0.919 0.162 RESID 222 (F): 2.593 0.414 ----- -1.731 1.834 -0.250 RESID 223 (S): -5.703 1.327 ----- -4.215 0.665 2.478 RESID 224 (N): -0.642 0.124 ----- -3.980 ----- -1.151 RESID 226 (Q): -1.442 -0.103 ----- -1.175 -3.906 -0.855 RESID 227 (S): 5.876 -0.387 ----- -2.064 -2.337 0.095 RESID 228 (Y): -1.043 -0.955 ----- -2.193 -2.261 -1.330 RESID 229 (I): -0.382 0.105 ----- -2.448 -2.064 1.198 RESID 230 (A): 3.816 -0.284 ----- ----- ----- 0.058 RESID 231 (A): 3.935 -1.166 ----- -0.966 -4.513 -0.365 RESID 232 (I): -6.222 -0.629 ----- -1.300 -4.988 0.203 RESID 233 (S): 1.288 -0.312 ----- -1.477 -3.443 0.263 RESID 234 (A): 2.845 -0.358 ----- -0.424 -2.421 -0.607 RESID 235 (R): -5.237 -0.436 ----- 1.192 -2.606 -1.077 RESID 236 (F): 1.806 -0.085 ----- -3.599 -3.268 0.829 RESID 237 (V): 0.623 -0.372 ----- -3.652 -2.681 0.217 RESID 238 (Q): 6.785 -0.211 ----- -5.376 -4.243 0.131 RESID 239 (L): 11.855 0.187 ----- -3.400 -2.612 1.004 RESID 240 (Q): 4.364 0.102 ----- -3.447 -3.961 -0.678 RESID 241 (H): 5.710 -0.438 ----- -1.506 -2.064 0.087 RESID 244 (I): 2.082 -0.300 ----- -2.612 -4.044 0.475 RESID 245 (D): 5.163 0.497 ----- -4.156 -3.864 -0.412 RESID 246 (K): 7.695 0.057 ----- -3.140 -0.137 1.126 RESID 247 (R): 7.557 0.605 ----- -4.298 -1.552 0.030 RESID 248 (V): 3.559 0.136 ----- -3.902 -5.503 0.951 RESID 249 (E): 1.706 -0.871 ----- -3.457 -4.295 -0.008 RESID 250 (V): 0.954 -0.072 ----- -3.604 -3.863 0.840 RESID 251 (K): 0.508 -0.040 ----- -2.636 -1.335 0.316 RESID 253 (Y): 2.839 -0.105 ----- -2.620 -2.750 0.311 DATA CS_STAT_INFO N RMS: 3.830 ppm Count: 169 Average Difference: -1.726 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 164 Average Difference: 0.144 +/- 0.478 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: 2.979 ppm Count: 136 Average Difference: 2.668 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 3.429 ppm Count: 124 Average Difference: 2.982 +/- 1.700 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 169 Average Difference: -0.090 +/- 0.689 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 38.915 -3.556 RESID 58 (E): N 121.271 121.271 120.836 0.435 RESID 58 (E): H 8.290 8.290 7.621 0.669 RESID 59 (R): N 123.406 123.406 115.844 7.562 RESID 59 (R): H 8.218 8.218 8.693 -0.475 RESID 60 (V): N 124.100 124.100 117.319 6.781 RESID 60 (V): HA 3.993 3.993 4.331 -0.338 RESID 60 (V): CA 58.790 58.790 60.678 -1.888 RESID 60 (V): CB 29.699 29.699 35.249 -5.550 RESID 60 (V): H 8.076 8.076 7.613 0.463 RESID 61 (E): N 125.900 125.900 124.938 0.962 RESID 61 (E): HA 4.107 4.107 4.632 -0.525 RESID 61 (E): CA 53.580 53.580 55.198 -1.618 RESID 61 (E): CB 27.290 27.290 32.904 -5.614 RESID 61 (E): H 8.305 8.305 8.570 -0.265 RESID 62 (R): N 123.400 123.400 119.724 3.676 RESID 62 (R): HA 4.225 4.225 4.692 -0.467 RESID 62 (R): CA 52.600 52.600 54.816 -2.216 RESID 62 (R): CB 30.054 30.054 31.827 -1.773 RESID 62 (R): H 8.794 8.794 7.965 0.829 RESID 63 (Y): N 120.324 120.324 119.337 0.987 RESID 63 (Y): HA 5.524 5.524 5.201 0.323 RESID 63 (Y): CA 53.450 53.450 56.162 -2.712 RESID 63 (Y): CB 39.989 39.989 41.996 -2.007 RESID 63 (Y): H 8.714 8.714 8.422 0.292 RESID 64 (S): N 111.734 111.734 116.537 -4.803 RESID 64 (S): H 8.518 8.518 8.880 -0.362 RESID 65 (R): N 126.831 126.831 125.818 1.013 RESID 65 (R): HA 4.075 4.075 3.934 0.141 RESID 65 (R): CA 55.910 55.910 56.621 -0.711 RESID 65 (R): H 8.835 8.835 8.821 0.014 RESID 66 (K): N 121.273 121.273 121.882 -0.609 RESID 66 (K): HA 5.162 5.162 4.315 0.847 RESID 66 (K): CA 51.730 51.730 56.665 -4.935 RESID 66 (K): H 8.170 8.170 7.258 0.912 RESID 67 (V): N 127.500 127.500 126.123 1.377 RESID 67 (V): HA 4.258 4.258 4.787 -0.529 RESID 67 (V): CA 58.100 58.100 60.390 -2.290 RESID 67 (V): CB 33.200 33.200 35.122 -1.922 RESID 67 (V): H 9.276 9.276 8.995 0.281 RESID 68 (F): N 128.235 128.235 126.604 1.631 RESID 68 (F): CB 37.065 37.065 42.401 -5.336 RESID 68 (F): H 7.362 7.362 8.970 -1.608 RESID 69 (V): N 127.600 127.600 121.558 6.042 RESID 69 (V): HA 5.073 5.073 4.727 0.346 RESID 69 (V): CA 55.842 55.842 60.214 -4.372 RESID 69 (V): CB 30.605 30.605 35.452 -4.847 RESID 69 (V): H 8.008 8.008 7.778 0.230 RESID 70 (G): N 110.749 110.749 111.172 -0.423 RESID 70 (G): CA 41.222 41.222 45.533 -4.311 RESID 70 (G): H 8.728 8.728 8.219 0.509 RESID 71 (G): N 109.222 109.222 109.302 -0.080 RESID 71 (G): CA 42.774 42.774 44.207 -1.433 RESID 71 (G): H 7.905 7.905 7.481 0.424 RESID 72 (L): N 119.900 119.900 122.460 -2.560 RESID 72 (L): HA 3.945 3.945 4.195 -0.250 RESID 72 (L): CA 50.380 50.380 53.960 -3.580 RESID 72 (L): CB 37.845 37.845 41.389 -3.545 RESID 72 (L): H 8.340 8.340 7.435 0.905 RESID 74 (P): HA 4.199 4.199 4.362 -0.163 RESID 74 (P): CA 60.806 60.806 63.662 -2.856 RESID 75 (D): N 115.230 115.230 117.537 -2.307 RESID 75 (D): HA 3.923 3.923 4.324 -0.401 RESID 75 (D): CA 49.240 49.240 54.961 -5.721 RESID 75 (D): CB 35.792 35.792 40.158 -4.366 RESID 75 (D): H 8.196 8.196 8.576 -0.380 RESID 76 (I): N 119.108 119.108 119.383 -0.275 RESID 76 (I): HA 4.485 4.485 4.027 0.458 RESID 76 (I): CA 57.170 57.170 62.097 -4.927 RESID 76 (I): H 6.844 6.844 7.729 -0.885 RESID 77 (D): N 125.800 125.800 126.045 -0.245 RESID 77 (D): HA 4.815 4.815 4.863 -0.048 RESID 77 (D): CA 48.730 48.730 52.682 -3.952 RESID 77 (D): CB 39.543 39.543 44.031 -4.488 RESID 77 (D): H 8.060 8.060 7.910 0.150 RESID 78 (E): N 118.813 118.813 117.908 0.905 RESID 78 (E): HA 3.763 3.763 4.199 -0.436 RESID 78 (E): CA 57.470 57.470 59.493 -2.023 RESID 78 (E): CB 27.327 27.327 29.435 -2.108 RESID 78 (E): H 8.575 8.575 9.042 -0.467 RESID 79 (D): N 122.700 122.700 119.597 3.103 RESID 79 (D): HA 4.342 4.342 4.545 -0.203 RESID 79 (D): H 8.460 8.460 8.696 -0.236 RESID 80 (E): N 123.900 123.900 121.091 2.809 RESID 80 (E): HA 4.151 4.151 4.159 -0.008 RESID 80 (E): CA 55.570 55.570 58.889 -3.319 RESID 80 (E): CB 26.852 26.852 29.587 -2.735 RESID 80 (E): H 8.473 8.473 7.934 0.539 RESID 81 (I): N 123.203 123.203 118.892 4.311 RESID 81 (I): HA 3.524 3.524 3.824 -0.300 RESID 81 (I): CA 63.642 63.642 63.330 0.312 RESID 81 (I): CB 34.980 34.980 37.304 -2.324 RESID 81 (I): H 8.761 8.761 7.633 1.128 RESID 82 (T): N 116.713 116.713 116.636 0.077 RESID 82 (T): HA 3.575 3.575 4.055 -0.480 RESID 82 (T): CA 65.120 65.120 66.605 -1.485 RESID 82 (T): CB 65.487 65.487 68.470 -2.983 RESID 82 (T): H 8.356 8.356 7.516 0.840 RESID 83 (A): N 122.171 122.171 120.567 1.604 RESID 83 (A): HA 3.923 3.923 4.236 -0.313 RESID 83 (A): CA 52.224 52.224 53.300 -1.076 RESID 83 (A): CB 15.333 15.333 18.643 -3.310 RESID 83 (A): H 8.202 8.202 7.351 0.851 RESID 84 (S): N 113.950 113.950 114.939 -0.989 RESID 84 (S): HA 4.127 4.127 4.284 -0.157 RESID 84 (S): CA 58.935 58.935 61.016 -2.081 RESID 84 (S): CB 60.477 60.477 63.593 -3.116 RESID 84 (S): H 7.748 7.748 7.434 0.314 RESID 85 (F): N 115.524 115.524 120.949 -5.425 RESID 85 (F): HA 4.812 4.812 4.651 0.161 RESID 85 (F): CA 56.301 56.301 54.354 1.947 RESID 85 (F): H 7.443 7.443 7.696 -0.253 RESID 86 (R): N 122.590 122.590 120.703 1.887 RESID 86 (R): H 8.087 8.087 7.581 0.506 RESID 87 (R): N 118.400 118.400 116.602 1.798 RESID 87 (R): H 7.807 7.807 7.928 -0.121 RESID 88 (F): N 119.507 119.507 117.730 1.777 RESID 88 (F): HA 4.457 4.457 4.293 0.164 RESID 88 (F): CA 56.130 56.130 56.789 -0.659 RESID 88 (F): CB 35.540 35.540 40.581 -5.041 RESID 88 (F): H 7.627 7.627 7.629 -0.002 RESID 89 (G): N 111.571 111.571 108.783 2.788 RESID 89 (G): H 7.645 7.645 7.558 0.087 RESID 90 (P): HA 4.228 4.228 4.551 -0.323 RESID 90 (P): CA 60.609 60.609 64.031 -3.422 RESID 90 (P): CB 28.992 28.992 31.964 -2.972 RESID 91 (L): N 121.878 121.878 118.955 2.923 RESID 91 (L): HA 4.968 4.968 4.829 0.139 RESID 91 (L): CA 52.490 52.490 53.177 -0.687 RESID 91 (L): CB 40.648 40.648 46.177 -5.529 RESID 91 (L): H 7.992 7.992 7.919 0.073 RESID 92 (I): N 116.400 116.400 119.342 -2.942 RESID 92 (I): HA 4.288 4.288 4.573 -0.285 RESID 92 (I): CA 56.923 56.923 59.895 -2.972 RESID 92 (I): CB 38.873 38.873 41.282 -2.409 RESID 92 (I): H 7.601 7.601 8.925 -1.324 RESID 93 (V): N 123.826 123.826 119.415 4.411 RESID 93 (V): HA 4.626 4.626 4.725 -0.099 RESID 93 (V): H 8.412 8.412 8.089 0.323 RESID 94 (D): N 126.401 126.401 121.353 5.048 RESID 94 (D): HA 4.635 4.635 4.470 0.165 RESID 94 (D): CB 43.133 43.133 44.694 -1.561 RESID 94 (D): H 9.072 9.072 8.207 0.865 RESID 95 (W): N 118.737 118.737 120.939 -2.202 RESID 95 (W): HA 4.782 4.782 5.249 -0.467 RESID 95 (W): H 7.724 7.724 7.685 0.039 RESID 98 (K): N 124.200 124.200 118.830 5.370 RESID 98 (K): H 7.734 7.734 7.597 0.137 RESID 100 (E): N 117.500 117.500 117.434 0.066 RESID 100 (E): H 8.040 8.040 7.581 0.459 RESID 105 (F): N 118.793 118.793 123.225 -4.432 RESID 105 (F): H 7.483 7.483 8.284 -0.801 RESID 108 (K): N 117.810 117.810 115.301 2.509 RESID 108 (K): H 8.146 8.146 7.504 0.642 RESID 109 (G): N 106.220 106.220 106.508 -0.288 RESID 109 (G): CA 43.230 43.230 45.200 -1.970 RESID 109 (G): H 7.186 7.186 7.959 -0.773 RESID 110 (Y): N 115.198 115.198 119.887 -4.689 RESID 110 (Y): HA 5.310 5.310 4.885 0.425 RESID 110 (Y): CA 51.670 51.670 54.410 -2.740 RESID 110 (Y): CB 38.773 38.773 39.835 -1.062 RESID 110 (Y): H 6.865 6.865 7.546 -0.681 RESID 111 (A): N 120.226 120.226 121.444 -1.218 RESID 111 (A): HA 4.269 4.269 4.844 -0.575 RESID 111 (A): CA 47.309 47.309 51.199 -3.890 RESID 111 (A): CB 19.454 19.454 22.846 -3.392 RESID 111 (A): H 8.583 8.583 8.475 0.108 RESID 112 (F): N 114.600 114.600 118.347 -3.747 RESID 112 (F): H 9.000 9.000 8.313 0.687 RESID 113 (L): N 121.652 121.652 118.788 2.864 RESID 113 (L): HA 4.274 4.274 5.156 -0.882 RESID 113 (L): CA 49.340 49.340 54.510 -5.170 RESID 113 (L): CB 37.780 37.780 45.462 -7.682 RESID 113 (L): H 9.131 9.131 9.137 -0.006 RESID 114 (L): N 124.996 124.996 114.345 10.651 RESID 114 (L): HA 4.768 4.768 4.931 -0.163 RESID 114 (L): CA 50.230 50.230 54.067 -3.837 RESID 114 (L): CB 37.780 37.780 45.093 -7.313 RESID 114 (L): H 8.770 8.770 8.657 0.113 RESID 115 (F): N 125.100 125.100 115.673 9.427 RESID 115 (F): H 8.474 8.474 7.313 1.161 RESID 116 (Q): N 122.313 122.313 119.769 2.544 RESID 116 (Q): HA 3.894 3.894 4.153 -0.259 RESID 116 (Q): H 8.074 8.074 8.431 -0.357 RESID 117 (D): N 117.800 117.800 118.823 -1.023 RESID 117 (D): HA 4.948 4.948 4.863 0.085 RESID 117 (D): H 8.815 8.815 8.340 0.475 RESID 118 (E): N 126.573 126.573 124.236 2.337 RESID 118 (E): HA 3.708 3.708 4.407 -0.699 RESID 118 (E): H 9.228 9.228 8.869 0.359 RESID 119 (S): N 116.603 116.603 115.066 1.537 RESID 119 (S): H 8.842 8.842 8.260 0.582 RESID 120 (S): N 120.418 120.418 117.443 2.975 RESID 120 (S): HA 4.055 4.055 4.355 -0.300 RESID 120 (S): CA 58.870 58.870 61.349 -2.479 RESID 120 (S): CB 60.604 60.604 62.807 -2.204 RESID 120 (S): H 7.585 7.585 8.651 -1.066 RESID 121 (V): N 120.811 120.811 121.706 -0.895 RESID 121 (V): HA 2.784 2.784 4.192 -1.408 RESID 121 (V): CA 63.281 63.281 67.031 -3.750 RESID 121 (V): CB 27.795 27.795 31.729 -3.933 RESID 121 (V): H 7.278 7.278 8.076 -0.798 RESID 122 (Q): N 117.760 117.760 118.755 -0.995 RESID 122 (Q): HA 3.598 3.598 4.254 -0.656 RESID 122 (Q): H 7.085 7.085 7.739 -0.654 RESID 123 (A): N 120.859 120.859 122.692 -1.833 RESID 123 (A): HA 4.038 4.038 4.118 -0.080 RESID 123 (A): H 7.189 7.189 7.697 -0.508 RESID 124 (L): N 121.200 121.200 119.190 2.010 RESID 124 (L): HA 2.632 2.632 4.060 -1.428 RESID 124 (L): CA 54.190 54.190 57.157 -2.967 RESID 124 (L): CB 37.795 37.795 41.522 -3.727 RESID 124 (L): H 7.422 7.422 7.616 -0.194 RESID 125 (I): N 121.069 121.069 116.880 4.189 RESID 125 (I): HA 3.353 3.353 3.757 -0.404 RESID 125 (I): CA 62.708 62.708 64.396 -1.688 RESID 125 (I): H 7.998 7.998 7.574 0.424 RESID 126 (D): N 119.629 119.629 118.966 0.663 RESID 126 (D): HA 4.268 4.268 4.635 -0.367 RESID 126 (D): CA 53.740 53.740 55.035 -1.295 RESID 126 (D): CB 37.669 37.669 41.958 -4.289 RESID 126 (D): H 8.093 8.093 7.695 0.398 RESID 127 (A): N 121.521 121.521 121.881 -0.360 RESID 127 (A): HA 4.375 4.375 4.352 0.023 RESID 127 (A): CA 49.382 49.382 52.865 -3.483 RESID 127 (A): CB 17.572 17.572 18.875 -1.303 RESID 127 (A): H 7.401 7.401 7.414 -0.013 RESID 128 (C): N 117.604 117.604 115.506 2.098 RESID 128 (C): HA 4.513 4.513 4.594 -0.081 RESID 128 (C): CA 58.740 58.740 57.550 1.190 RESID 128 (C): CB 27.155 27.155 31.458 -4.303 RESID 128 (C): H 7.317 7.317 7.306 0.011 RESID 129 (I): N 121.508 121.508 121.258 0.250 RESID 129 (I): HA 4.278 4.278 4.233 0.045 RESID 129 (I): CA 57.170 57.170 62.483 -5.313 RESID 129 (I): CB 37.118 37.118 38.804 -1.686 RESID 129 (I): H 8.959 8.959 8.264 0.695 RESID 130 (E): N 127.148 127.148 123.338 3.810 RESID 130 (E): HA 5.313 5.313 4.796 0.517 RESID 130 (E): CA 51.701 51.701 54.657 -2.955 RESID 130 (E): CB 28.511 28.511 33.311 -4.800 RESID 130 (E): H 8.393 8.393 8.352 0.041 RESID 131 (E): N 127.652 127.652 119.675 7.977 RESID 131 (E): HA 4.456 4.456 4.571 -0.115 RESID 131 (E): CA 53.082 53.082 54.716 -1.634 RESID 131 (E): CB 29.669 29.669 31.913 -2.244 RESID 131 (E): H 9.126 9.126 8.588 0.538 RESID 133 (G): N 104.859 104.859 104.663 0.196 RESID 133 (G): CA 42.577 42.577 44.989 -2.412 RESID 133 (G): H 8.791 8.791 8.028 0.763 RESID 134 (K): N 122.658 122.658 115.914 6.744 RESID 134 (K): HA 4.407 4.407 4.399 0.008 RESID 134 (K): CA 51.842 51.842 54.627 -2.785 RESID 134 (K): CB 33.345 33.345 34.023 -0.678 RESID 134 (K): H 7.808 7.808 7.177 0.631 RESID 135 (L): N 121.163 121.163 119.666 1.497 RESID 135 (L): H 8.109 8.109 8.432 -0.323 RESID 136 (Y): N 117.663 117.663 121.201 -3.538 RESID 136 (Y): HA 5.690 5.690 5.562 0.128 RESID 136 (Y): CA 53.749 53.749 56.421 -2.672 RESID 136 (Y): CB 39.997 39.997 42.159 -2.162 RESID 136 (Y): H 8.893 8.893 8.946 -0.053 RESID 137 (L): N 122.600 122.600 120.402 2.198 RESID 137 (L): HA 4.698 4.698 4.699 -0.001 RESID 137 (L): CA 50.890 50.890 53.372 -2.482 RESID 137 (L): CB 43.361 43.361 45.271 -1.910 RESID 137 (L): H 8.672 8.672 8.805 -0.133 RESID 138 (C): N 122.716 122.716 122.575 0.141 RESID 138 (C): HA 4.979 4.979 4.561 0.418 RESID 138 (C): CA 56.767 56.767 58.891 -2.124 RESID 138 (C): CB 25.374 25.374 27.232 -1.858 RESID 138 (C): H 8.351 8.351 8.968 -0.617 RESID 139 (V): N 120.003 120.003 120.791 -0.788 RESID 139 (V): HA 4.358 4.358 4.035 0.323 RESID 139 (V): CA 57.270 57.270 63.348 -6.078 RESID 139 (V): CB 32.351 32.351 32.475 -0.124 RESID 139 (V): H 8.504 8.504 7.847 0.657 RESID 140 (S): N 117.330 117.330 113.912 3.418 RESID 140 (S): HA 5.279 5.279 4.474 0.805 RESID 140 (S): CA 54.327 54.327 58.407 -4.080 RESID 140 (S): CB 62.714 62.714 61.858 0.856 RESID 140 (S): H 8.230 8.230 8.446 -0.216 RESID 141 (S): N 123.696 123.696 116.838 6.858 RESID 141 (S): H 9.237 9.237 7.944 1.293 RESID 142 (P): HA 4.152 4.152 4.318 -0.166 RESID 142 (P): CA 62.677 62.677 65.003 -2.326 RESID 142 (P): CB 29.152 29.152 32.023 -2.871 RESID 143 (T): N 104.358 104.358 107.019 -2.661 RESID 143 (T): H 7.663 7.663 8.223 -0.560 RESID 144 (I): N 125.490 125.490 120.992 4.498 RESID 144 (I): HA 4.176 4.176 4.335 -0.159 RESID 144 (I): CA 57.360 57.360 59.822 -2.462 RESID 144 (I): CB 36.030 36.030 41.309 -5.279 RESID 144 (I): H 7.465 7.465 7.727 -0.262 RESID 145 (K): N 125.943 125.943 124.878 1.065 RESID 145 (K): HA 4.402 4.402 4.725 -0.323 RESID 145 (K): CA 51.420 51.420 55.617 -4.197 RESID 145 (K): CB 29.784 29.784 33.438 -3.654 RESID 145 (K): H 8.266 8.266 8.212 0.054 RESID 146 (D): N 123.335 123.335 123.189 0.146 RESID 146 (D): HA 3.794 3.794 4.667 -0.873 RESID 146 (D): CA 52.220 52.220 54.470 -2.250 RESID 146 (D): CB 36.573 36.573 42.089 -5.516 RESID 146 (D): H 8.676 8.676 8.490 0.186 RESID 147 (K): N 123.100 123.100 119.993 3.107 RESID 147 (K): H 8.487 8.487 8.187 0.300 RESID 149 (V): N 124.600 124.600 121.911 2.689 RESID 149 (V): HA 4.626 4.626 4.252 0.374 RESID 149 (V): CB 29.903 29.903 33.065 -3.162 RESID 149 (V): H 9.108 9.108 8.130 0.978 RESID 150 (Q): N 124.500 124.500 127.530 -3.030 RESID 150 (Q): CB 26.432 26.432 29.822 -3.389 RESID 150 (Q): H 8.518 8.518 8.856 -0.338 RESID 151 (I): N 128.000 128.000 125.449 2.551 RESID 151 (I): CB 34.305 34.305 43.036 -8.732 RESID 151 (I): H 8.402 8.402 8.667 -0.265 RESID 152 (R): N 127.200 127.200 122.293 4.907 RESID 152 (R): HA 5.146 5.146 4.917 0.229 RESID 152 (R): CA 49.680 49.680 53.977 -4.297 RESID 152 (R): CB 29.767 29.767 33.459 -3.692 RESID 152 (R): H 9.351 9.351 8.424 0.927 RESID 153 (P): HA 5.021 5.021 4.980 0.041 RESID 153 (P): CA 59.003 59.003 62.203 -3.200 RESID 153 (P): CB 30.357 30.357 33.154 -2.797 RESID 154 (W): N 125.145 125.145 120.375 4.770 RESID 154 (W): HA 5.030 5.030 4.988 0.042 RESID 154 (W): CA 53.310 53.310 56.048 -2.738 RESID 154 (W): CB 29.024 29.024 33.552 -4.528 RESID 154 (W): H 10.691 10.691 8.078 2.613 RESID 155 (N): N 129.000 129.000 123.659 5.341 RESID 155 (N): HA 4.451 4.451 4.319 0.132 RESID 155 (N): CA 49.450 49.450 51.755 -2.305 RESID 155 (N): CB 35.636 35.636 36.852 -1.216 RESID 155 (N): H 8.148 8.148 7.537 0.611 RESID 156 (L): N 124.700 124.700 116.511 8.189 RESID 156 (L): HA 4.121 4.121 4.415 -0.294 RESID 156 (L): CA 54.280 54.280 56.550 -2.270 RESID 156 (L): CB 38.090 38.090 40.623 -2.533 RESID 156 (L): H 8.275 8.275 7.418 0.857 RESID 157 (S): N 113.315 113.315 110.590 2.725 RESID 157 (S): HA 4.210 4.210 4.383 -0.173 RESID 157 (S): CA 57.310 57.310 58.435 -1.125 RESID 157 (S): CB 60.121 60.121 63.296 -3.175 RESID 157 (S): H 8.505 8.505 7.780 0.725 RESID 158 (D): N 120.177 120.177 119.392 0.785 RESID 158 (D): HA 4.830 4.830 4.578 0.252 RESID 158 (D): CA 52.414 52.414 53.964 -1.550 RESID 158 (D): CB 37.319 37.319 42.403 -5.084 RESID 158 (D): H 7.715 7.715 7.803 -0.088 RESID 159 (S): N 112.200 112.200 115.230 -3.030 RESID 159 (S): HA 4.420 4.420 3.991 0.429 RESID 159 (S): CA 57.730 57.730 60.893 -3.163 RESID 159 (S): CB 61.028 61.028 63.567 -2.539 RESID 159 (S): H 7.582 7.582 7.707 -0.125 RESID 160 (D): N 119.564 119.564 117.860 1.704 RESID 160 (D): HA 5.259 5.259 4.723 0.536 RESID 160 (D): CA 51.530 51.530 52.737 -1.207 RESID 160 (D): CB 43.621 43.621 41.372 2.249 RESID 160 (D): H 7.300 7.300 7.448 -0.148 RESID 161 (F): N 121.500 121.500 125.191 -3.691 RESID 161 (F): HA 4.569 4.569 4.774 -0.205 RESID 161 (F): CB 38.575 38.575 39.831 -1.256 RESID 161 (F): H 8.699 8.699 8.713 -0.014 RESID 162 (V): N 129.301 129.301 124.229 5.072 RESID 162 (V): HA 3.832 3.832 4.604 -0.772 RESID 162 (V): CA 58.855 58.855 62.460 -3.605 RESID 162 (V): CB 28.671 28.671 33.283 -4.612 RESID 162 (V): H 8.020 8.020 8.816 -0.796 RESID 163 (M): N 128.410 128.410 125.795 2.615 RESID 163 (M): HA 3.818 3.818 4.710 -0.892 RESID 163 (M): CA 53.767 53.767 55.422 -1.655 RESID 163 (M): CB 31.896 31.896 34.755 -2.859 RESID 163 (M): H 7.214 7.214 8.966 -1.752 RESID 164 (D): N 116.727 116.727 118.092 -1.365 RESID 164 (D): HA 4.582 4.582 4.810 -0.228 RESID 164 (D): CB 38.718 38.718 44.332 -5.614 RESID 164 (D): H 7.721 7.721 7.734 -0.013 RESID 166 (S): N 116.619 116.619 116.163 0.456 RESID 166 (S): HA 4.194 4.194 4.391 -0.197 RESID 166 (S): CA 56.808 56.808 59.227 -2.419 RESID 166 (S): CB 60.731 60.731 63.855 -3.124 RESID 166 (S): H 8.310 8.310 8.639 -0.329 RESID 167 (Q): N 121.164 121.164 120.034 1.130 RESID 167 (Q): HA 4.612 4.612 4.747 -0.135 RESID 167 (Q): CB 26.455 26.455 31.094 -4.639 RESID 167 (Q): H 6.936 6.936 7.734 -0.798 RESID 168 (P): HA 4.191 4.191 4.623 -0.432 RESID 168 (P): CA 58.869 58.869 62.295 -3.426 RESID 168 (P): CB 28.862 28.862 32.703 -3.841 RESID 169 (L): N 123.552 123.552 120.687 2.865 RESID 169 (L): HA 3.758 3.758 4.281 -0.523 RESID 169 (L): CA 51.798 51.798 55.273 -3.475 RESID 169 (L): CB 37.603 37.603 41.835 -4.232 RESID 169 (L): H 8.168 8.168 8.154 0.014 RESID 170 (D): N 125.918 125.918 124.552 1.366 RESID 170 (D): H 8.414 8.414 8.449 -0.035 RESID 171 (P): HA 4.082 4.082 4.379 -0.297 RESID 171 (P): CA 62.190 62.190 64.718 -2.528 RESID 171 (P): CB 29.457 29.457 32.137 -2.680 RESID 172 (R): N 114.928 114.928 113.290 1.638 RESID 172 (R): HA 4.050 4.050 4.368 -0.318 RESID 172 (R): CA 54.401 54.401 55.730 -1.329 RESID 172 (R): CB 26.160 26.160 29.731 -3.571 RESID 172 (R): H 7.914 7.914 8.583 -0.669 RESID 173 (K): N 117.412 117.412 116.231 1.181 RESID 173 (K): HA 3.282 3.282 4.546 -1.264 RESID 173 (K): CA 52.416 52.416 54.723 -2.307 RESID 173 (K): CB 30.367 30.367 34.024 -3.657 RESID 173 (K): H 7.401 7.401 8.023 -0.622 RESID 174 (T): N 116.695 116.695 116.337 0.358 RESID 174 (T): HA 5.483 5.483 4.745 0.738 RESID 174 (T): CA 58.529 58.529 62.562 -4.033 RESID 174 (T): CB 66.690 66.690 70.447 -3.757 RESID 174 (T): H 6.913 6.913 7.562 -0.649 RESID 175 (I): N 119.419 119.419 121.019 -1.600 RESID 175 (I): HA 5.138 5.138 4.502 0.636 RESID 175 (I): CA 56.590 56.590 60.324 -3.734 RESID 175 (I): CB 36.499 36.499 42.457 -5.958 RESID 175 (I): H 9.448 9.448 8.984 0.464 RESID 176 (F): N 124.147 124.147 125.940 -1.793 RESID 176 (F): HA 4.932 4.932 5.068 -0.136 RESID 176 (F): CA 53.947 53.947 56.495 -2.548 RESID 176 (F): CB 39.305 39.305 42.493 -3.188 RESID 176 (F): H 9.429 9.429 9.355 0.074 RESID 177 (V): N 126.730 126.730 126.768 -0.038 RESID 177 (V): HA 4.809 4.809 4.785 0.024 RESID 177 (V): CA 56.758 56.758 60.361 -3.603 RESID 177 (V): CB 29.783 29.783 33.805 -4.022 RESID 177 (V): H 8.108 8.108 8.105 0.003 RESID 178 (G): N 114.008 114.008 112.706 1.302 RESID 178 (G): CA 41.570 41.570 43.719 -2.149 RESID 178 (G): H 9.031 9.031 8.584 0.447 RESID 179 (G): N 111.427 111.427 107.614 3.813 RESID 179 (G): CA 43.020 43.020 45.332 -2.312 RESID 179 (G): H 8.126 8.126 8.512 -0.386 RESID 180 (V): N 120.317 120.317 117.628 2.689 RESID 180 (V): HA 3.313 3.313 4.488 -1.175 RESID 180 (V): CA 57.720 57.720 59.790 -2.070 RESID 180 (V): CB 29.608 29.608 31.546 -1.938 RESID 180 (V): H 6.852 6.852 7.581 -0.729 RESID 181 (P): HA 4.234 4.234 4.498 -0.264 RESID 181 (P): CA 59.748 59.748 63.266 -3.518 RESID 182 (R): N 124.337 124.337 116.863 7.474 RESID 182 (R): H 8.691 8.691 8.582 0.109 RESID 183 (P): HA 4.396 4.396 4.607 -0.211 RESID 183 (P): CA 60.670 60.670 62.712 -2.042 RESID 183 (P): CB 28.825 28.825 30.212 -1.387 RESID 184 (L): N 121.200 121.200 116.912 4.288 RESID 184 (L): HA 3.862 3.862 4.787 -0.925 RESID 184 (L): CA 53.230 53.230 53.519 -0.289 RESID 184 (L): CB 40.411 40.411 43.065 -2.654 RESID 184 (L): H 7.450 7.450 7.838 -0.388 RESID 185 (R): N 124.000 124.000 117.305 6.695 RESID 185 (R): HA 4.464 4.464 4.578 -0.114 RESID 185 (R): H 8.376 8.376 8.140 0.236 RESID 186 (A): N 125.906 125.906 123.229 2.677 RESID 186 (A): HA 3.541 3.541 4.345 -0.804 RESID 186 (A): CA 54.006 54.006 53.827 0.179 RESID 186 (A): CB 14.801 14.801 18.337 -3.536 RESID 186 (A): H 8.547 8.547 8.834 -0.287 RESID 187 (V): N 116.224 116.224 119.269 -3.045 RESID 187 (V): HA 2.954 2.954 3.521 -0.567 RESID 187 (V): CA 60.592 60.592 66.280 -5.688 RESID 187 (V): CB 27.573 27.573 31.800 -4.227 RESID 187 (V): H 8.699 8.699 7.958 0.741 RESID 188 (E): N 120.948 120.948 118.776 2.172 RESID 188 (E): HA 3.587 3.587 4.013 -0.426 RESID 188 (E): CA 55.458 55.458 59.033 -3.575 RESID 188 (E): CB 26.318 26.318 29.014 -2.696 RESID 188 (E): H 6.125 6.125 7.832 -1.707 RESID 189 (L): N 119.955 119.955 120.657 -0.702 RESID 189 (L): HA 3.699 3.699 4.210 -0.511 RESID 189 (L): CA 54.909 54.909 57.205 -2.296 RESID 189 (L): CB 38.017 38.017 42.006 -3.989 RESID 189 (L): H 7.536 7.536 7.595 -0.059 RESID 190 (A): N 118.791 118.791 120.695 -1.904 RESID 190 (A): HA 3.565 3.565 3.985 -0.420 RESID 190 (A): CA 52.506 52.506 54.882 -2.376 RESID 190 (A): CB 15.577 15.577 18.526 -2.949 RESID 190 (A): H 8.121 8.121 8.084 0.037 RESID 191 (M): N 116.393 116.393 116.738 -0.345 RESID 191 (M): HA 3.875 3.875 4.137 -0.262 RESID 191 (M): CA 55.763 55.763 58.053 -2.290 RESID 191 (M): CB 29.141 29.141 32.607 -3.466 RESID 191 (M): H 7.827 7.827 7.601 0.226 RESID 192 (I): N 121.222 121.222 117.835 3.387 RESID 192 (I): HA 3.548 3.548 3.720 -0.172 RESID 192 (I): CA 62.245 62.245 64.180 -1.935 RESID 192 (I): CB 36.148 36.148 37.506 -1.358 RESID 192 (I): H 8.189 8.189 7.378 0.811 RESID 193 (M): N 116.171 116.171 117.491 -1.320 RESID 193 (M): HA 4.331 4.331 4.194 0.137 RESID 193 (M): CA 54.085 54.085 56.680 -2.595 RESID 193 (M): CB 28.849 28.849 30.928 -2.079 RESID 193 (M): H 7.632 7.632 7.638 -0.006 RESID 194 (D): N 122.971 122.971 118.122 4.849 RESID 194 (D): HA 4.231 4.231 4.475 -0.244 RESID 194 (D): CA 55.322 55.322 55.495 -0.173 RESID 194 (D): CB 40.060 40.060 40.870 -0.810 RESID 194 (D): H 8.802 8.802 7.733 1.069 RESID 195 (R): N 119.387 119.387 118.952 0.435 RESID 195 (R): HA 3.933 3.933 4.189 -0.256 RESID 195 (R): CA 55.770 55.770 57.899 -2.129 RESID 195 (R): CB 27.078 27.078 30.947 -3.869 RESID 195 (R): H 7.796 7.796 7.664 0.132 RESID 196 (L): N 118.014 118.014 115.648 2.366 RESID 196 (L): HA 3.764 3.764 4.295 -0.531 RESID 196 (L): CA 54.450 54.450 55.538 -1.088 RESID 196 (L): CB 39.829 39.829 43.241 -3.412 RESID 196 (L): H 7.176 7.176 7.375 -0.199 RESID 197 (Y): N 115.117 115.117 119.519 -4.402 RESID 197 (Y): HA 4.784 4.784 4.733 0.051 RESID 197 (Y): CA 55.120 55.120 56.730 -1.610 RESID 197 (Y): CB 39.360 39.360 38.759 0.601 RESID 197 (Y): H 7.941 7.941 7.676 0.265 RESID 198 (G): N 111.692 111.692 108.055 3.637 RESID 198 (G): CA 41.330 41.330 44.764 -3.434 RESID 198 (G): H 8.070 8.070 7.978 0.092 RESID 199 (G): N 100.236 100.236 105.230 -4.994 RESID 199 (G): CA 44.419 44.419 44.719 -0.301 RESID 199 (G): H 7.755 7.755 8.527 -0.772 RESID 200 (V): N 122.179 122.179 118.372 3.807 RESID 200 (V): HA 3.694 3.694 3.606 0.088 RESID 200 (V): CA 61.621 61.621 63.816 -2.195 RESID 200 (V): CB 29.141 29.141 32.706 -3.565 RESID 200 (V): H 8.087 8.087 7.703 0.384 RESID 201 (C): N 121.071 121.071 126.093 -5.022 RESID 201 (C): HA 4.943 4.943 4.819 0.124 RESID 201 (C): CA 53.821 53.821 59.633 -5.811 RESID 201 (C): CB 26.777 26.777 30.712 -3.935 RESID 201 (C): H 9.177 9.177 8.600 0.577 RESID 202 (Y): N 127.927 127.927 120.074 7.853 RESID 202 (Y): HA 5.190 5.190 5.569 -0.379 RESID 202 (Y): CA 54.430 54.430 56.518 -2.088 RESID 202 (Y): CB 39.657 39.657 42.047 -2.390 RESID 202 (Y): H 7.748 7.748 8.159 -0.411 RESID 203 (A): N 128.633 128.633 124.553 4.080 RESID 203 (A): HA 4.668 4.668 4.785 -0.117 RESID 203 (A): CA 47.838 47.838 50.721 -2.883 RESID 203 (A): CB 20.030 20.030 22.540 -2.510 RESID 203 (A): H 8.135 8.135 7.997 0.138 RESID 204 (G): N 107.366 107.366 106.151 1.215 RESID 204 (G): CA 41.300 41.300 45.255 -3.955 RESID 204 (G): H 8.798 8.798 8.444 0.354 RESID 205 (I): N 122.700 122.700 116.289 6.411 RESID 205 (I): CB 36.207 36.207 40.327 -4.120 RESID 205 (I): H 8.882 8.882 8.008 0.874 RESID 206 (D): N 129.550 129.550 118.311 11.239 RESID 206 (D): HA 4.524 4.524 4.435 0.089 RESID 206 (D): CA 51.810 51.810 56.447 -4.637 RESID 206 (D): CB 37.485 37.485 39.815 -2.330 RESID 206 (D): H 8.765 8.765 9.118 -0.353 RESID 207 (T): N 113.305 113.305 108.680 4.625 RESID 207 (T): HA 4.678 4.678 4.216 0.462 RESID 207 (T): CB 69.251 69.251 69.653 -0.403 RESID 207 (T): H 8.111 8.111 7.829 0.282 RESID 208 (D): N 123.334 123.334 119.517 3.817 RESID 208 (D): HA 4.710 4.710 4.957 -0.247 RESID 208 (D): CA 49.620 49.620 51.288 -1.668 RESID 208 (D): CB 39.160 39.160 44.947 -5.787 RESID 208 (D): H 8.576 8.576 8.228 0.348 RESID 210 (E): N 118.451 118.451 120.334 -1.883 RESID 210 (E): HA 4.204 4.204 4.144 0.060 RESID 210 (E): CA 55.334 55.334 58.738 -3.404 RESID 210 (E): CB 27.248 27.248 30.184 -2.936 RESID 210 (E): H 7.798 7.798 8.200 -0.402 RESID 211 (L): N 119.247 119.247 111.353 7.894 RESID 211 (L): HA 4.332 4.332 4.769 -0.437 RESID 211 (L): CA 51.248 51.248 54.671 -3.423 RESID 211 (L): H 9.677 9.677 7.450 2.227 RESID 212 (K): N 120.800 120.800 115.701 5.099 RESID 212 (K): HA 4.019 4.019 3.998 0.021 RESID 212 (K): CA 53.652 53.652 57.497 -3.845 RESID 212 (K): H 8.105 8.105 8.454 -0.349 RESID 213 (Y): N 118.900 118.900 119.425 -0.525 RESID 213 (Y): H 7.305 7.305 7.407 -0.102 RESID 215 (K): N 119.800 119.800 124.963 -5.163 RESID 215 (K): HA 4.299 4.299 4.469 -0.170 RESID 215 (K): CA 52.560 52.560 55.643 -3.083 RESID 215 (K): H 8.364 8.364 9.011 -0.647 RESID 216 (G): N 109.618 109.618 107.320 2.298 RESID 216 (G): CA 42.820 42.820 45.026 -2.206 RESID 216 (G): H 8.190 8.190 7.406 0.784 RESID 217 (A): N 121.816 121.816 122.981 -1.165 RESID 217 (A): HA 4.922 4.922 3.763 1.159 RESID 217 (A): H 7.476 7.476 8.475 -0.999 RESID 218 (G): N 107.137 107.137 109.451 -2.314 RESID 218 (G): CA 42.437 42.437 44.159 -1.722 RESID 218 (G): H 8.489 8.489 8.212 0.277 RESID 219 (R): N 119.609 119.609 116.028 3.581 RESID 219 (R): HA 5.478 5.478 5.242 0.236 RESID 219 (R): CA 51.409 51.409 55.035 -3.626 RESID 219 (R): CB 32.440 32.440 34.654 -2.213 RESID 219 (R): H 9.024 9.024 8.921 0.103 RESID 220 (V): N 119.200 119.200 119.754 -0.554 RESID 220 (V): HA 4.502 4.502 4.714 -0.212 RESID 220 (V): CA 57.918 57.918 60.398 -2.480 RESID 220 (V): H 8.156 8.156 8.484 -0.328 RESID 221 (A): N 130.527 130.527 128.103 2.424 RESID 221 (A): HA 5.161 5.161 5.356 -0.195 RESID 221 (A): CA 47.750 47.750 50.995 -3.245 RESID 221 (A): CB 19.901 19.901 21.159 -1.258 RESID 221 (A): H 9.078 9.078 9.151 -0.073 RESID 222 (F): N 121.051 121.051 118.095 2.956 RESID 222 (F): HA 5.479 5.479 4.791 0.688 RESID 222 (F): CA 53.880 53.880 55.982 -2.102 RESID 222 (F): CB 40.178 40.178 38.378 1.800 RESID 222 (F): H 8.490 8.490 8.303 0.187 RESID 223 (S): N 114.321 114.321 120.196 -5.875 RESID 223 (S): HA 4.476 4.476 3.368 1.108 RESID 223 (S): CA 54.827 54.827 59.176 -4.349 RESID 223 (S): CB 61.726 61.726 61.244 0.482 RESID 223 (S): H 10.068 10.068 7.551 2.517 RESID 224 (N): N 117.366 117.366 118.830 -1.464 RESID 224 (N): HA 4.953 4.953 4.872 0.081 RESID 224 (N): CA 49.240 49.240 53.186 -3.946 RESID 224 (N): H 7.305 7.305 8.593 -1.288 RESID 226 (Q): N 119.965 119.965 120.505 -0.540 RESID 226 (Q): HA 3.862 3.862 3.950 -0.088 RESID 226 (Q): CA 57.061 57.061 58.228 -1.167 RESID 226 (Q): CB 24.752 24.752 28.643 -3.891 RESID 226 (Q): H 8.208 8.208 8.913 -0.705 RESID 227 (S): N 120.310 120.310 114.769 5.541 RESID 227 (S): HA 3.903 3.903 4.144 -0.241 RESID 227 (S): CA 60.013 60.013 61.511 -1.498 RESID 227 (S): CB 60.731 60.731 63.284 -2.553 RESID 227 (S): H 8.440 8.440 8.467 -0.027 RESID 228 (Y): N 119.894 119.894 121.182 -1.288 RESID 228 (Y): HA 2.977 2.977 3.800 -0.823 RESID 228 (Y): CA 57.780 57.780 60.093 -2.313 RESID 228 (Y): CB 35.028 35.028 37.420 -2.392 RESID 228 (Y): H 6.301 6.301 7.602 -1.301 RESID 229 (I): N 118.643 118.643 119.188 -0.545 RESID 229 (I): HA 3.204 3.204 3.088 0.116 RESID 229 (I): CA 59.746 59.746 62.230 -2.483 RESID 229 (I): CB 33.988 33.988 36.077 -2.089 RESID 229 (I): H 8.218 8.218 6.991 1.227 RESID 230 (A): N 125.700 125.700 121.193 4.507 RESID 230 (A): HA 3.739 3.739 3.899 -0.160 RESID 230 (A): H 7.749 7.749 7.622 0.127 RESID 231 (A): N 121.943 121.943 118.390 3.553 RESID 231 (A): HA 2.786 2.786 4.402 -1.616 RESID 231 (A): CA 51.540 51.540 53.291 -1.751 RESID 231 (A): CB 15.400 15.400 19.852 -4.452 RESID 231 (A): H 6.989 6.989 7.165 -0.176 RESID 232 (I): N 111.341 111.341 117.552 -6.211 RESID 232 (I): HA 3.501 3.501 3.998 -0.497 RESID 232 (I): CA 59.987 59.987 62.448 -2.461 RESID 232 (I): CB 34.285 34.285 38.865 -4.580 RESID 232 (I): H 7.514 7.514 7.619 -0.105 RESID 233 (S): N 117.067 117.067 114.892 2.175 RESID 233 (S): HA 4.007 4.007 4.437 -0.430 RESID 233 (S): CA 57.955 57.955 59.407 -1.452 RESID 233 (S): CB 60.090 60.090 63.648 -3.558 RESID 233 (S): H 7.786 7.786 7.477 0.309 RESID 234 (A): N 125.212 125.212 123.893 1.319 RESID 234 (A): HA 4.218 4.218 4.495 -0.277 RESID 234 (A): CA 50.332 50.332 51.172 -0.840 RESID 234 (A): CB 16.181 16.181 17.276 -1.095 RESID 234 (A): H 7.058 7.058 7.767 -0.709 RESID 235 (R): N 115.145 115.145 118.714 -3.569 RESID 235 (R): HA 3.657 3.657 3.957 -0.299 RESID 235 (R): CA 57.898 57.898 58.015 -0.117 RESID 235 (R): CB 26.803 26.803 30.419 -3.616 RESID 235 (R): H 7.294 7.294 7.523 -0.229 RESID 236 (F): N 117.855 117.855 115.498 2.357 RESID 236 (F): HA 5.560 5.560 4.806 0.754 RESID 236 (F): CA 53.134 53.134 57.114 -3.980 RESID 236 (F): CB 38.926 38.926 41.992 -3.066 RESID 236 (F): H 8.324 8.324 7.548 0.776 RESID 237 (V): N 121.353 121.353 120.461 0.892 RESID 237 (V): HA 4.219 4.219 4.345 -0.126 RESID 237 (V): CA 57.420 57.420 60.586 -3.166 RESID 237 (V): CB 32.989 32.989 36.156 -3.167 RESID 237 (V): H 8.651 8.651 8.113 0.538 RESID 238 (Q): N 127.520 127.520 123.684 3.836 RESID 238 (Q): HA 4.313 4.313 4.506 -0.193 RESID 238 (Q): CA 51.860 51.860 56.260 -4.400 RESID 238 (Q): CB 25.171 25.171 28.370 -3.199 RESID 238 (Q): H 8.521 8.521 8.489 0.032 RESID 239 (L): N 129.257 129.257 124.709 4.548 RESID 239 (L): HA 4.196 4.196 4.706 -0.510 RESID 239 (L): CA 51.580 51.580 53.903 -2.323 RESID 239 (L): CB 39.241 39.241 46.457 -7.216 RESID 239 (L): H 8.990 8.990 8.199 0.791 RESID 240 (Q): N 123.621 123.621 118.537 5.084 RESID 240 (Q): HA 5.048 5.048 5.089 -0.041 RESID 240 (Q): CA 51.548 51.548 55.140 -3.592 RESID 240 (Q): CB 27.620 27.620 32.099 -4.479 RESID 240 (Q): H 7.821 7.821 8.649 -0.828 RESID 241 (H): N 125.123 125.123 119.006 6.117 RESID 241 (H): HA 4.385 4.385 4.847 -0.462 RESID 241 (H): CA 53.950 53.950 55.193 -1.243 RESID 241 (H): CB 29.706 29.706 31.907 -2.201 RESID 241 (H): H 8.327 8.327 8.637 -0.310 RESID 244 (I): N 122.800 122.800 120.682 2.118 RESID 244 (I): HA 3.813 3.813 4.141 -0.328 RESID 244 (I): CA 58.200 58.200 60.524 -2.324 RESID 244 (I): CB 35.039 35.039 40.056 -5.016 RESID 244 (I): H 8.075 8.075 7.716 0.359 RESID 245 (D): N 129.002 129.002 122.192 6.810 RESID 245 (D): HA 5.132 5.132 5.233 -0.101 RESID 245 (D): CA 50.628 50.628 53.138 -2.510 RESID 245 (D): CB 38.310 38.310 45.169 -6.859 RESID 245 (D): H 8.231 8.231 8.260 -0.029 RESID 246 (K): N 125.106 125.106 116.854 8.252 RESID 246 (K): HA 4.475 4.475 3.901 0.574 RESID 246 (K): CA 51.812 51.812 58.237 -6.425 RESID 246 (K): CB 33.996 33.996 31.250 2.747 RESID 246 (K): H 8.498 8.498 8.904 -0.406 RESID 247 (R): N 128.309 128.309 116.076 12.233 RESID 247 (R): HA 4.716 4.716 4.925 -0.209 RESID 247 (R): CA 53.080 53.080 54.900 -1.820 RESID 247 (R): CB 28.187 28.187 33.795 -5.608 RESID 247 (R): H 8.446 8.446 7.827 0.619 RESID 248 (V): N 121.880 121.880 117.308 4.572 RESID 248 (V): HA 4.810 4.810 4.515 0.295 RESID 248 (V): CA 56.320 56.320 59.797 -3.477 RESID 248 (V): CB 30.494 30.494 35.356 -4.862 RESID 248 (V): H 9.013 9.013 8.594 0.419 RESID 249 (E): N 122.036 122.036 119.919 2.117 RESID 249 (E): HA 4.421 4.421 4.557 -0.136 RESID 249 (E): CA 51.500 51.500 55.244 -3.744 RESID 249 (E): CB 29.500 29.500 33.044 -3.544 RESID 249 (E): H 8.071 8.071 8.045 0.026 RESID 250 (V): N 124.823 124.823 123.433 1.390 RESID 250 (V): HA 5.013 5.013 5.064 -0.051 RESID 250 (V): CA 57.420 57.420 61.114 -3.694 RESID 250 (V): CB 31.083 31.083 34.546 -3.463 RESID 250 (V): H 8.864 8.864 8.490 0.374 RESID 251 (K): N 124.108 124.108 123.985 0.123 RESID 251 (K): HA 4.856 4.856 4.971 -0.115 RESID 251 (K): CA 50.475 50.475 53.230 -2.756 RESID 251 (K): CB 31.807 31.807 35.074 -3.267 RESID 251 (K): H 8.793 8.793 8.719 0.074 RESID 253 (Y): N 125.100 125.100 124.168 0.932 RESID 253 (Y): HA 4.292 4.292 4.478 -0.186 RESID 253 (Y): CA 56.520 56.520 59.761 -3.241 RESID 253 (Y): CB 36.872 36.872 40.126 -3.254 RESID 253 (Y): H 8.458 8.458 8.067 0.391 N HA C CA CB H RESID 58 (E): 0.435 ----- ----- ----- ----- 0.669 RESID 59 (R): 7.562 ----- ----- ----- ----- -0.475 RESID 60 (V): 6.781 -0.338 ----- -1.888 -5.550 0.463 RESID 61 (E): 0.962 -0.525 ----- -1.618 -5.614 -0.265 RESID 62 (R): 3.676 -0.467 ----- -2.216 -1.773 0.829 RESID 63 (Y): 0.987 0.323 ----- -2.712 -2.007 0.292 RESID 64 (S): -4.803 ----- ----- ----- ----- -0.362 RESID 65 (R): 1.013 0.141 ----- -0.711 ----- 0.014 RESID 66 (K): -0.609 0.847 ----- -4.935 ----- 0.912 RESID 67 (V): 1.377 -0.529 ----- -2.290 -1.922 0.281 RESID 68 (F): 1.631 ----- ----- ----- -5.336 -1.608 RESID 69 (V): 6.042 0.346 ----- -4.372 -4.847 0.230 RESID 70 (G): -0.423 ----- ----- -4.311 ----- 0.509 RESID 71 (G): -0.080 ----- ----- -1.433 ----- 0.424 RESID 72 (L): -2.560 -0.250 ----- -3.580 -3.545 0.905 RESID 74 (P): ----- -0.163 ----- -2.856 ----- ----- RESID 75 (D): -2.307 -0.401 ----- -5.721 -4.366 -0.380 RESID 76 (I): -0.275 0.458 ----- -4.927 ----- -0.885 RESID 77 (D): -0.245 -0.048 ----- -3.952 -4.488 0.150 RESID 78 (E): 0.905 -0.436 ----- -2.023 -2.108 -0.467 RESID 79 (D): 3.103 -0.203 ----- ----- ----- -0.236 RESID 80 (E): 2.809 -0.008 ----- -3.319 -2.735 0.539 RESID 81 (I): 4.311 -0.300 ----- 0.312 -2.324 1.128 RESID 82 (T): 0.077 -0.480 ----- -1.485 -2.983 0.840 RESID 83 (A): 1.604 -0.313 ----- -1.076 -3.310 0.851 RESID 84 (S): -0.989 -0.157 ----- -2.081 -3.116 0.314 RESID 85 (F): -5.425 0.161 ----- 1.947 ----- -0.253 RESID 86 (R): 1.887 ----- ----- ----- ----- 0.506 RESID 87 (R): 1.798 ----- ----- ----- ----- -0.121 RESID 88 (F): 1.777 0.164 ----- -0.659 -5.041 -0.002 RESID 89 (G): 2.788 ----- ----- ----- ----- 0.087 RESID 90 (P): ----- -0.323 ----- -3.422 -2.972 ----- RESID 91 (L): 2.923 0.139 ----- -0.687 -5.529 0.073 RESID 92 (I): -2.942 -0.285 ----- -2.972 -2.409 -1.324 RESID 93 (V): 4.411 -0.099 ----- ----- ----- 0.323 RESID 94 (D): 5.048 0.165 ----- ----- -1.561 0.865 RESID 95 (W): -2.202 -0.467 ----- ----- ----- 0.039 RESID 98 (K): 5.370 ----- ----- ----- ----- 0.137 RESID 100 (E): 0.066 ----- ----- ----- ----- 0.459 RESID 105 (F): -4.432 ----- ----- ----- ----- -0.801 RESID 108 (K): 2.509 ----- ----- ----- ----- 0.642 RESID 109 (G): -0.288 ----- ----- -1.970 ----- -0.773 RESID 110 (Y): -4.689 0.425 ----- -2.740 -1.062 -0.681 RESID 111 (A): -1.218 -0.575 ----- -3.890 -3.392 0.108 RESID 112 (F): -3.747 ----- ----- ----- ----- 0.687 RESID 113 (L): 2.864 -0.882 ----- -5.170 -7.682 -0.006 RESID 114 (L): 10.651 -0.163 ----- -3.837 -7.313 0.113 RESID 115 (F): 9.427 ----- ----- ----- ----- 1.161 RESID 116 (Q): 2.544 -0.259 ----- ----- ----- -0.357 RESID 117 (D): -1.023 0.085 ----- ----- ----- 0.475 RESID 118 (E): 2.337 -0.699 ----- ----- ----- 0.359 RESID 119 (S): 1.537 ----- ----- ----- ----- 0.582 RESID 120 (S): 2.975 -0.300 ----- -2.479 -2.204 -1.066 RESID 121 (V): -0.895 -1.408 ----- -3.750 -3.933 -0.798 RESID 122 (Q): -0.995 -0.656 ----- ----- ----- -0.654 RESID 123 (A): -1.833 -0.080 ----- ----- ----- -0.508 RESID 124 (L): 2.010 -1.428 ----- -2.967 -3.727 -0.194 RESID 125 (I): 4.189 -0.404 ----- -1.688 ----- 0.424 RESID 126 (D): 0.663 -0.367 ----- -1.295 -4.289 0.398 RESID 127 (A): -0.360 0.023 ----- -3.483 -1.303 -0.013 RESID 128 (C): 2.098 -0.081 ----- 1.190 -4.303 0.011 RESID 129 (I): 0.250 0.045 ----- -5.313 -1.686 0.695 RESID 130 (E): 3.810 0.517 ----- -2.955 -4.800 0.041 RESID 131 (E): 7.977 -0.115 ----- -1.634 -2.244 0.538 RESID 133 (G): 0.196 ----- ----- -2.412 ----- 0.763 RESID 134 (K): 6.744 0.008 ----- -2.785 -0.678 0.631 RESID 135 (L): 1.497 ----- ----- ----- ----- -0.323 RESID 136 (Y): -3.538 0.128 ----- -2.672 -2.162 -0.053 RESID 137 (L): 2.198 -0.001 ----- -2.482 -1.910 -0.133 RESID 138 (C): 0.141 0.418 ----- -2.124 -1.858 -0.617 RESID 139 (V): -0.788 0.323 ----- -6.078 -0.124 0.657 RESID 140 (S): 3.418 0.805 ----- -4.080 0.856 -0.216 RESID 141 (S): 6.858 ----- ----- ----- ----- 1.293 RESID 142 (P): ----- -0.166 ----- -2.326 -2.871 ----- RESID 143 (T): -2.661 ----- ----- ----- ----- -0.560 RESID 144 (I): 4.498 -0.159 ----- -2.462 -5.279 -0.262 RESID 145 (K): 1.065 -0.323 ----- -4.197 -3.654 0.054 RESID 146 (D): 0.146 -0.873 ----- -2.250 -5.516 0.186 RESID 147 (K): 3.107 ----- ----- ----- ----- 0.300 RESID 149 (V): 2.689 0.374 ----- ----- -3.162 0.978 RESID 150 (Q): -3.030 ----- ----- ----- -3.389 -0.338 RESID 151 (I): 2.551 ----- ----- ----- -8.732 -0.265 RESID 152 (R): 4.907 0.229 ----- -4.297 -3.692 0.927 RESID 153 (P): ----- 0.041 ----- -3.200 -2.797 ----- RESID 154 (W): 4.770 0.042 ----- -2.738 -4.528 2.613 RESID 155 (N): 5.341 0.132 ----- -2.305 -1.216 0.611 RESID 156 (L): 8.189 -0.294 ----- -2.270 -2.533 0.857 RESID 157 (S): 2.725 -0.173 ----- -1.125 -3.175 0.725 RESID 158 (D): 0.785 0.252 ----- -1.550 -5.084 -0.088 RESID 159 (S): -3.030 0.429 ----- -3.163 -2.539 -0.125 RESID 160 (D): 1.704 0.536 ----- -1.207 2.249 -0.148 RESID 161 (F): -3.691 -0.205 ----- ----- -1.256 -0.014 RESID 162 (V): 5.072 -0.772 ----- -3.605 -4.612 -0.796 RESID 163 (M): 2.615 -0.892 ----- -1.655 -2.859 -1.752 RESID 164 (D): -1.365 -0.228 ----- ----- -5.614 -0.013 RESID 166 (S): 0.456 -0.197 ----- -2.419 -3.124 -0.329 RESID 167 (Q): 1.130 -0.135 ----- ----- -4.639 -0.798 RESID 168 (P): ----- -0.432 ----- -3.426 -3.841 ----- RESID 169 (L): 2.865 -0.523 ----- -3.475 -4.232 0.014 RESID 170 (D): 1.366 ----- ----- ----- ----- -0.035 RESID 171 (P): ----- -0.297 ----- -2.528 -2.680 ----- RESID 172 (R): 1.638 -0.318 ----- -1.329 -3.571 -0.669 RESID 173 (K): 1.181 -1.264 ----- -2.307 -3.657 -0.622 RESID 174 (T): 0.358 0.738 ----- -4.033 -3.757 -0.649 RESID 175 (I): -1.600 0.636 ----- -3.734 -5.958 0.464 RESID 176 (F): -1.793 -0.136 ----- -2.548 -3.188 0.074 RESID 177 (V): -0.038 0.024 ----- -3.603 -4.022 0.003 RESID 178 (G): 1.302 ----- ----- -2.149 ----- 0.447 RESID 179 (G): 3.813 ----- ----- -2.312 ----- -0.386 RESID 180 (V): 2.689 -1.175 ----- -2.070 -1.938 -0.729 RESID 181 (P): ----- -0.264 ----- -3.518 ----- ----- RESID 182 (R): 7.474 ----- ----- ----- ----- 0.109 RESID 183 (P): ----- -0.211 ----- -2.042 -1.387 ----- RESID 184 (L): 4.288 -0.925 ----- -0.289 -2.654 -0.388 RESID 185 (R): 6.695 -0.114 ----- ----- ----- 0.236 RESID 186 (A): 2.677 -0.804 ----- 0.179 -3.536 -0.287 RESID 187 (V): -3.045 -0.567 ----- -5.688 -4.227 0.741 RESID 188 (E): 2.172 -0.426 ----- -3.575 -2.696 -1.707 RESID 189 (L): -0.702 -0.511 ----- -2.296 -3.989 -0.059 RESID 190 (A): -1.904 -0.420 ----- -2.376 -2.949 0.037 RESID 191 (M): -0.345 -0.262 ----- -2.290 -3.466 0.226 RESID 192 (I): 3.387 -0.172 ----- -1.935 -1.358 0.811 RESID 193 (M): -1.320 0.137 ----- -2.595 -2.079 -0.006 RESID 194 (D): 4.849 -0.244 ----- -0.173 -0.810 1.069 RESID 195 (R): 0.435 -0.256 ----- -2.129 -3.869 0.132 RESID 196 (L): 2.366 -0.531 ----- -1.088 -3.412 -0.199 RESID 197 (Y): -4.402 0.051 ----- -1.610 0.601 0.265 RESID 198 (G): 3.637 ----- ----- -3.434 ----- 0.092 RESID 199 (G): -4.994 ----- ----- -0.301 ----- -0.772 RESID 200 (V): 3.807 0.088 ----- -2.195 -3.565 0.384 RESID 201 (C): -5.022 0.124 ----- -5.811 -3.935 0.577 RESID 202 (Y): 7.853 -0.379 ----- -2.088 -2.390 -0.411 RESID 203 (A): 4.080 -0.117 ----- -2.883 -2.510 0.138 RESID 204 (G): 1.215 ----- ----- -3.955 ----- 0.354 RESID 205 (I): 6.411 ----- ----- ----- -4.120 0.874 RESID 206 (D): 11.239 0.089 ----- -4.637 -2.330 -0.353 RESID 207 (T): 4.625 0.462 ----- ----- -0.403 0.282 RESID 208 (D): 3.817 -0.247 ----- -1.668 -5.787 0.348 RESID 210 (E): -1.883 0.060 ----- -3.404 -2.936 -0.402 RESID 211 (L): 7.894 -0.437 ----- -3.423 ----- 2.227 RESID 212 (K): 5.099 0.021 ----- -3.845 ----- -0.349 RESID 213 (Y): -0.525 ----- ----- ----- ----- -0.102 RESID 215 (K): -5.163 -0.170 ----- -3.083 ----- -0.647 RESID 216 (G): 2.298 ----- ----- -2.206 ----- 0.784 RESID 217 (A): -1.165 1.159 ----- ----- ----- -0.999 RESID 218 (G): -2.314 ----- ----- -1.722 ----- 0.277 RESID 219 (R): 3.581 0.236 ----- -3.626 -2.213 0.103 RESID 220 (V): -0.554 -0.212 ----- -2.480 ----- -0.328 RESID 221 (A): 2.424 -0.195 ----- -3.245 -1.258 -0.073 RESID 222 (F): 2.956 0.688 ----- -2.102 1.800 0.187 RESID 223 (S): -5.875 1.108 ----- -4.349 0.482 2.517 RESID 224 (N): -1.464 0.081 ----- -3.946 ----- -1.288 RESID 226 (Q): -0.540 -0.088 ----- -1.167 -3.891 -0.705 RESID 227 (S): 5.541 -0.241 ----- -1.498 -2.553 -0.027 RESID 228 (Y): -1.288 -0.823 ----- -2.313 -2.392 -1.301 RESID 229 (I): -0.545 0.116 ----- -2.483 -2.089 1.227 RESID 230 (A): 4.507 -0.160 ----- ----- ----- 0.127 RESID 231 (A): 3.553 -1.616 ----- -1.751 -4.452 -0.176 RESID 232 (I): -6.211 -0.497 ----- -2.461 -4.580 -0.105 RESID 233 (S): 2.175 -0.430 ----- -1.452 -3.558 0.309 RESID 234 (A): 1.319 -0.277 ----- -0.840 -1.095 -0.709 RESID 235 (R): -3.569 -0.299 ----- -0.117 -3.616 -0.229 RESID 236 (F): 2.357 0.754 ----- -3.980 -3.066 0.776 RESID 237 (V): 0.892 -0.126 ----- -3.166 -3.167 0.538 RESID 238 (Q): 3.836 -0.193 ----- -4.400 -3.199 0.032 RESID 239 (L): 4.548 -0.510 ----- -2.323 -7.216 0.791 RESID 240 (Q): 5.084 -0.041 ----- -3.592 -4.479 -0.828 RESID 241 (H): 6.117 -0.462 ----- -1.243 -2.201 -0.310 RESID 244 (I): 2.118 -0.328 ----- -2.324 -5.016 0.359 RESID 245 (D): 6.810 -0.101 ----- -2.510 -6.859 -0.029 RESID 246 (K): 8.252 0.574 ----- -6.425 2.747 -0.406 RESID 247 (R): 12.233 -0.209 ----- -1.820 -5.608 0.619 RESID 248 (V): 4.572 0.295 ----- -3.477 -4.862 0.419 RESID 249 (E): 2.117 -0.136 ----- -3.744 -3.544 0.026 RESID 250 (V): 1.390 -0.051 ----- -3.694 -3.463 0.374 RESID 251 (K): 0.123 -0.115 ----- -2.756 -3.267 0.074 RESID 253 (Y): 0.932 -0.186 ----- -3.241 -3.254 0.391 DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 169 Average Difference: -1.658 +/- 3.495 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 164 Average Difference: 0.138 +/- 0.442 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: 2.994 ppm Count: 136 Average Difference: 2.651 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 3.686 ppm Count: 124 Average Difference: 3.189 +/- 1.855 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 169 Average Difference: -0.078 +/- 0.666 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 38.719 -3.360 RESID 58 (E): N 121.271 121.271 119.909 1.362 RESID 58 (E): H 8.290 8.290 8.405 -0.115 RESID 59 (R): N 123.406 123.406 115.909 7.497 RESID 59 (R): H 8.218 8.218 7.465 0.753 RESID 60 (V): N 124.100 124.100 113.988 10.112 RESID 60 (V): HA 3.993 3.993 4.522 -0.529 RESID 60 (V): CA 58.790 58.790 59.566 -0.776 RESID 60 (V): CB 29.699 29.699 35.562 -5.863 RESID 60 (V): H 8.076 8.076 8.002 0.074 RESID 61 (E): N 125.900 125.900 118.287 7.613 RESID 61 (E): HA 4.107 4.107 4.686 -0.579 RESID 61 (E): CA 53.580 53.580 56.724 -3.144 RESID 61 (E): CB 27.290 27.290 30.056 -2.767 RESID 61 (E): H 8.305 8.305 8.769 -0.464 RESID 62 (R): N 123.400 123.400 118.207 5.193 RESID 62 (R): HA 4.225 4.225 4.491 -0.266 RESID 62 (R): CA 52.600 52.600 55.157 -2.557 RESID 62 (R): CB 30.054 30.054 29.358 0.697 RESID 62 (R): H 8.794 8.794 7.962 0.832 RESID 63 (Y): N 120.324 120.324 119.320 1.004 RESID 63 (Y): HA 5.524 5.524 5.399 0.125 RESID 63 (Y): CA 53.450 53.450 55.303 -1.853 RESID 63 (Y): CB 39.989 39.989 41.046 -1.057 RESID 63 (Y): H 8.714 8.714 7.839 0.875 RESID 64 (S): N 111.734 111.734 115.025 -3.291 RESID 64 (S): H 8.518 8.518 8.905 -0.387 RESID 65 (R): N 126.831 126.831 119.738 7.093 RESID 65 (R): HA 4.075 4.075 4.515 -0.440 RESID 65 (R): CA 55.910 55.910 56.533 -0.623 RESID 65 (R): H 8.835 8.835 8.504 0.331 RESID 66 (K): N 121.273 121.273 122.642 -1.369 RESID 66 (K): HA 5.162 5.162 4.502 0.660 RESID 66 (K): CA 51.730 51.730 56.320 -4.590 RESID 66 (K): H 8.170 8.170 7.954 0.216 RESID 67 (V): N 127.500 127.500 128.058 -0.558 RESID 67 (V): HA 4.258 4.258 4.898 -0.640 RESID 67 (V): CA 58.100 58.100 61.123 -3.022 RESID 67 (V): CB 33.200 33.200 34.140 -0.940 RESID 67 (V): H 9.276 9.276 9.133 0.143 RESID 68 (F): N 128.235 128.235 129.045 -0.810 RESID 68 (F): CB 37.065 37.065 41.946 -4.881 RESID 68 (F): H 7.362 7.362 8.637 -1.275 RESID 69 (V): N 127.600 127.600 123.051 4.549 RESID 69 (V): HA 5.073 5.073 4.755 0.318 RESID 69 (V): CA 55.842 55.842 60.198 -4.356 RESID 69 (V): CB 30.605 30.605 33.574 -2.969 RESID 69 (V): H 8.008 8.008 7.620 0.388 RESID 70 (G): N 110.749 110.749 112.858 -2.109 RESID 70 (G): CA 41.222 41.222 44.292 -3.071 RESID 70 (G): H 8.728 8.728 8.541 0.187 RESID 71 (G): N 109.222 109.222 108.479 0.743 RESID 71 (G): CA 42.774 42.774 44.717 -1.943 RESID 71 (G): H 7.905 7.905 7.403 0.502 RESID 72 (L): N 119.900 119.900 122.659 -2.759 RESID 72 (L): HA 3.945 3.945 4.598 -0.653 RESID 72 (L): CA 50.380 50.380 51.367 -0.987 RESID 72 (L): CB 37.845 37.845 44.717 -6.872 RESID 72 (L): H 8.340 8.340 8.075 0.265 RESID 74 (P): HA 4.199 4.199 4.175 0.024 RESID 74 (P): CA 60.806 60.806 64.519 -3.713 RESID 75 (D): N 115.230 115.230 116.443 -1.213 RESID 75 (D): HA 3.923 3.923 4.529 -0.606 RESID 75 (D): CA 49.240 49.240 53.195 -3.955 RESID 75 (D): CB 35.792 35.792 42.232 -6.440 RESID 75 (D): H 8.196 8.196 7.891 0.305 RESID 76 (I): N 119.108 119.108 123.056 -3.948 RESID 76 (I): HA 4.485 4.485 4.393 0.092 RESID 76 (I): CA 57.170 57.170 59.910 -2.740 RESID 76 (I): H 6.844 6.844 8.011 -1.167 RESID 77 (D): N 125.800 125.800 125.541 0.259 RESID 77 (D): HA 4.815 4.815 4.824 -0.009 RESID 77 (D): CA 48.730 48.730 52.886 -4.156 RESID 77 (D): CB 39.543 39.543 44.323 -4.780 RESID 77 (D): H 8.060 8.060 8.258 -0.198 RESID 78 (E): N 118.813 118.813 121.970 -3.157 RESID 78 (E): HA 3.763 3.763 4.145 -0.382 RESID 78 (E): CA 57.470 57.470 60.480 -3.010 RESID 78 (E): CB 27.327 27.327 30.076 -2.749 RESID 78 (E): H 8.575 8.575 9.078 -0.503 RESID 79 (D): N 122.700 122.700 117.927 4.773 RESID 79 (D): HA 4.342 4.342 4.462 -0.120 RESID 79 (D): H 8.460 8.460 7.959 0.501 RESID 80 (E): N 123.900 123.900 120.674 3.226 RESID 80 (E): HA 4.151 4.151 4.188 -0.037 RESID 80 (E): CA 55.570 55.570 58.838 -3.268 RESID 80 (E): CB 26.852 26.852 29.609 -2.757 RESID 80 (E): H 8.473 8.473 8.070 0.403 RESID 81 (I): N 123.203 123.203 119.479 3.724 RESID 81 (I): HA 3.524 3.524 3.798 -0.274 RESID 81 (I): CA 63.642 63.642 63.808 -0.166 RESID 81 (I): CB 34.980 34.980 37.550 -2.570 RESID 81 (I): H 8.761 8.761 7.885 0.876 RESID 82 (T): N 116.713 116.713 115.882 0.831 RESID 82 (T): HA 3.575 3.575 4.035 -0.460 RESID 82 (T): CA 65.120 65.120 65.781 -0.660 RESID 82 (T): CB 65.487 65.487 68.873 -3.385 RESID 82 (T): H 8.356 8.356 7.711 0.645 RESID 83 (A): N 122.171 122.171 120.847 1.324 RESID 83 (A): HA 3.923 3.923 4.413 -0.490 RESID 83 (A): CA 52.224 52.224 53.109 -0.885 RESID 83 (A): CB 15.333 15.333 19.260 -3.927 RESID 83 (A): H 8.202 8.202 7.356 0.846 RESID 84 (S): N 113.950 113.950 113.945 0.005 RESID 84 (S): HA 4.127 4.127 4.428 -0.301 RESID 84 (S): CA 58.935 58.935 60.782 -1.847 RESID 84 (S): CB 60.477 60.477 64.041 -3.564 RESID 84 (S): H 7.748 7.748 7.703 0.045 RESID 85 (F): N 115.524 115.524 119.915 -4.391 RESID 85 (F): HA 4.812 4.812 4.444 0.368 RESID 85 (F): CA 56.301 56.301 57.470 -1.169 RESID 85 (F): H 7.443 7.443 7.521 -0.078 RESID 86 (R): N 122.590 122.590 120.424 2.166 RESID 86 (R): H 8.087 8.087 8.182 -0.095 RESID 87 (R): N 118.400 118.400 121.664 -3.264 RESID 87 (R): H 7.807 7.807 8.984 -1.177 RESID 88 (F): N 119.507 119.507 116.801 2.706 RESID 88 (F): HA 4.457 4.457 4.839 -0.382 RESID 88 (F): CA 56.130 56.130 56.858 -0.728 RESID 88 (F): CB 35.540 35.540 39.925 -4.385 RESID 88 (F): H 7.627 7.627 8.093 -0.466 RESID 89 (G): N 111.571 111.571 113.021 -1.450 RESID 89 (G): H 7.645 7.645 8.592 -0.948 RESID 90 (P): HA 4.228 4.228 4.312 -0.084 RESID 90 (P): CA 60.609 60.609 64.026 -3.417 RESID 90 (P): CB 28.992 28.992 31.711 -2.719 RESID 91 (L): N 121.878 121.878 117.240 4.638 RESID 91 (L): HA 4.968 4.968 4.822 0.146 RESID 91 (L): CA 52.490 52.490 53.380 -0.890 RESID 91 (L): CB 40.648 40.648 45.887 -5.239 RESID 91 (L): H 7.992 7.992 7.744 0.248 RESID 92 (I): N 116.400 116.400 119.671 -3.271 RESID 92 (I): HA 4.288 4.288 4.480 -0.192 RESID 92 (I): CA 56.923 56.923 60.030 -3.107 RESID 92 (I): CB 38.873 38.873 41.718 -2.845 RESID 92 (I): H 7.601 7.601 8.109 -0.508 RESID 93 (V): N 123.826 123.826 120.048 3.778 RESID 93 (V): HA 4.626 4.626 4.575 0.051 RESID 93 (V): H 8.412 8.412 8.144 0.268 RESID 94 (D): N 126.401 126.401 123.670 2.731 RESID 94 (D): HA 4.635 4.635 4.711 -0.076 RESID 94 (D): CB 43.133 43.133 44.196 -1.062 RESID 94 (D): H 9.072 9.072 8.718 0.354 RESID 95 (W): N 118.737 118.737 121.171 -2.434 RESID 95 (W): HA 4.782 4.782 5.138 -0.356 RESID 95 (W): H 7.724 7.724 7.559 0.165 RESID 98 (K): N 124.200 124.200 117.458 6.742 RESID 98 (K): H 7.734 7.734 8.000 -0.266 RESID 100 (E): N 117.500 117.500 117.893 -0.393 RESID 100 (E): H 8.040 8.040 8.809 -0.769 RESID 105 (F): N 118.793 118.793 119.852 -1.059 RESID 105 (F): H 7.483 7.483 6.939 0.544 RESID 108 (K): N 117.810 117.810 122.441 -4.631 RESID 108 (K): H 8.146 8.146 8.445 -0.299 RESID 109 (G): N 106.220 106.220 110.770 -4.550 RESID 109 (G): CA 43.230 43.230 45.627 -2.397 RESID 109 (G): H 7.186 7.186 8.763 -1.577 RESID 110 (Y): N 115.198 115.198 119.105 -3.907 RESID 110 (Y): HA 5.310 5.310 5.198 0.112 RESID 110 (Y): CA 51.670 51.670 56.021 -4.351 RESID 110 (Y): CB 38.773 38.773 41.512 -2.739 RESID 110 (Y): H 6.865 6.865 7.093 -0.228 RESID 111 (A): N 120.226 120.226 122.229 -2.003 RESID 111 (A): HA 4.269 4.269 4.771 -0.502 RESID 111 (A): CA 47.309 47.309 51.902 -4.593 RESID 111 (A): CB 19.454 19.454 22.516 -3.062 RESID 111 (A): H 8.583 8.583 8.164 0.419 RESID 112 (F): N 114.600 114.600 116.790 -2.190 RESID 112 (F): H 9.000 9.000 8.246 0.754 RESID 113 (L): N 121.652 121.652 117.882 3.770 RESID 113 (L): HA 4.274 4.274 4.992 -0.718 RESID 113 (L): CA 49.340 49.340 54.581 -5.240 RESID 113 (L): CB 37.780 37.780 45.167 -7.387 RESID 113 (L): H 9.131 9.131 9.055 0.076 RESID 114 (L): N 124.996 124.996 113.140 11.856 RESID 114 (L): HA 4.768 4.768 5.483 -0.715 RESID 114 (L): CA 50.230 50.230 53.832 -3.602 RESID 114 (L): CB 37.780 37.780 45.304 -7.524 RESID 114 (L): H 8.770 8.770 8.886 -0.115 RESID 115 (F): N 125.100 125.100 118.277 6.823 RESID 115 (F): H 8.474 8.474 8.542 -0.068 RESID 116 (Q): N 122.313 122.313 120.840 1.473 RESID 116 (Q): HA 3.894 3.894 4.060 -0.166 RESID 116 (Q): H 8.074 8.074 8.051 0.023 RESID 117 (D): N 117.800 117.800 117.433 0.367 RESID 117 (D): HA 4.948 4.948 4.913 0.035 RESID 117 (D): H 8.815 8.815 8.051 0.764 RESID 118 (E): N 126.573 126.573 122.345 4.228 RESID 118 (E): HA 3.708 3.708 4.359 -0.651 RESID 118 (E): H 9.228 9.228 8.855 0.373 RESID 119 (S): N 116.603 116.603 113.337 3.266 RESID 119 (S): H 8.842 8.842 7.996 0.846 RESID 120 (S): N 120.418 120.418 116.778 3.640 RESID 120 (S): HA 4.055 4.055 4.313 -0.258 RESID 120 (S): CA 58.870 58.870 60.367 -1.497 RESID 120 (S): CB 60.604 60.604 62.490 -1.886 RESID 120 (S): H 7.585 7.585 8.142 -0.557 RESID 121 (V): N 120.811 120.811 120.320 0.491 RESID 121 (V): HA 2.784 2.784 3.915 -1.131 RESID 121 (V): CA 63.281 63.281 66.262 -2.981 RESID 121 (V): CB 27.795 27.795 31.797 -4.002 RESID 121 (V): H 7.278 7.278 7.870 -0.592 RESID 122 (Q): N 117.760 117.760 119.701 -1.941 RESID 122 (Q): HA 3.598 3.598 4.069 -0.471 RESID 122 (Q): H 7.085 7.085 7.536 -0.451 RESID 123 (A): N 120.859 120.859 123.073 -2.214 RESID 123 (A): HA 4.038 4.038 4.344 -0.306 RESID 123 (A): H 7.189 7.189 7.584 -0.395 RESID 124 (L): N 121.200 121.200 118.796 2.404 RESID 124 (L): HA 2.632 2.632 4.184 -1.552 RESID 124 (L): CA 54.190 54.190 57.565 -3.375 RESID 124 (L): CB 37.795 37.795 42.039 -4.245 RESID 124 (L): H 7.422 7.422 7.596 -0.174 RESID 125 (I): N 121.069 121.069 117.268 3.801 RESID 125 (I): HA 3.353 3.353 3.764 -0.411 RESID 125 (I): CA 62.708 62.708 63.994 -1.286 RESID 125 (I): H 7.998 7.998 7.508 0.490 RESID 126 (D): N 119.629 119.629 119.704 -0.075 RESID 126 (D): HA 4.268 4.268 4.598 -0.330 RESID 126 (D): CA 53.740 53.740 54.818 -1.078 RESID 126 (D): CB 37.669 37.669 41.925 -4.256 RESID 126 (D): H 8.093 8.093 7.686 0.407 RESID 127 (A): N 121.521 121.521 122.130 -0.609 RESID 127 (A): HA 4.375 4.375 4.463 -0.088 RESID 127 (A): CA 49.382 49.382 52.257 -2.875 RESID 127 (A): CB 17.572 17.572 18.180 -0.608 RESID 127 (A): H 7.401 7.401 7.518 -0.117 RESID 128 (C): N 117.604 117.604 115.833 1.771 RESID 128 (C): HA 4.513 4.513 5.041 -0.528 RESID 128 (C): CA 58.740 58.740 55.958 2.782 RESID 128 (C): CB 27.155 27.155 29.577 -2.422 RESID 128 (C): H 7.317 7.317 7.219 0.098 RESID 129 (I): N 121.508 121.508 121.212 0.296 RESID 129 (I): HA 4.278 4.278 4.202 0.076 RESID 129 (I): CA 57.170 57.170 62.461 -5.291 RESID 129 (I): CB 37.118 37.118 38.721 -1.603 RESID 129 (I): H 8.959 8.959 8.160 0.799 RESID 130 (E): N 127.148 127.148 122.726 4.422 RESID 130 (E): HA 5.313 5.313 4.807 0.506 RESID 130 (E): CA 51.701 51.701 54.748 -3.046 RESID 130 (E): CB 28.511 28.511 33.224 -4.713 RESID 130 (E): H 8.393 8.393 8.366 0.027 RESID 131 (E): N 127.652 127.652 120.055 7.597 RESID 131 (E): HA 4.456 4.456 4.584 -0.128 RESID 131 (E): CA 53.082 53.082 54.470 -1.388 RESID 131 (E): CB 29.669 29.669 32.323 -2.654 RESID 131 (E): H 9.126 9.126 8.595 0.531 RESID 133 (G): N 104.859 104.859 105.137 -0.278 RESID 133 (G): CA 42.577 42.577 45.057 -2.480 RESID 133 (G): H 8.791 8.791 8.118 0.673 RESID 134 (K): N 122.658 122.658 116.319 6.339 RESID 134 (K): HA 4.407 4.407 4.465 -0.058 RESID 134 (K): CA 51.842 51.842 55.297 -3.455 RESID 134 (K): CB 33.345 33.345 34.075 -0.730 RESID 134 (K): H 7.808 7.808 7.228 0.580 RESID 135 (L): N 121.163 121.163 118.588 2.575 RESID 135 (L): H 8.109 8.109 7.971 0.138 RESID 136 (Y): N 117.663 117.663 118.854 -1.191 RESID 136 (Y): HA 5.690 5.690 5.297 0.393 RESID 136 (Y): CA 53.749 53.749 57.029 -3.280 RESID 136 (Y): CB 39.997 39.997 42.584 -2.587 RESID 136 (Y): H 8.893 8.893 8.740 0.153 RESID 137 (L): N 122.600 122.600 120.682 1.918 RESID 137 (L): HA 4.698 4.698 4.646 0.052 RESID 137 (L): CA 50.890 50.890 53.371 -2.482 RESID 137 (L): CB 43.361 43.361 45.153 -1.792 RESID 137 (L): H 8.672 8.672 9.109 -0.437 RESID 138 (C): N 122.716 122.716 121.797 0.919 RESID 138 (C): HA 4.979 4.979 4.529 0.450 RESID 138 (C): CA 56.767 56.767 59.438 -2.671 RESID 138 (C): CB 25.374 25.374 27.724 -2.350 RESID 138 (C): H 8.351 8.351 8.686 -0.335 RESID 139 (V): N 120.003 120.003 125.505 -5.502 RESID 139 (V): HA 4.358 4.358 4.404 -0.046 RESID 139 (V): CA 57.270 57.270 62.208 -4.938 RESID 139 (V): CB 32.351 32.351 33.577 -1.226 RESID 139 (V): H 8.504 8.504 8.441 0.063 RESID 140 (S): N 117.330 117.330 116.488 0.842 RESID 140 (S): HA 5.279 5.279 4.614 0.665 RESID 140 (S): CA 54.327 54.327 58.431 -4.104 RESID 140 (S): CB 62.714 62.714 62.038 0.676 RESID 140 (S): H 8.230 8.230 8.201 0.029 RESID 141 (S): N 123.696 123.696 115.461 8.235 RESID 141 (S): H 9.237 9.237 7.673 1.564 RESID 142 (P): HA 4.152 4.152 4.507 -0.355 RESID 142 (P): CA 62.677 62.677 64.479 -1.802 RESID 142 (P): CB 29.152 29.152 32.329 -3.177 RESID 143 (T): N 104.358 104.358 110.841 -6.483 RESID 143 (T): H 7.663 7.663 8.467 -0.804 RESID 144 (I): N 125.490 125.490 118.370 7.120 RESID 144 (I): HA 4.176 4.176 4.537 -0.361 RESID 144 (I): CA 57.360 57.360 58.782 -1.422 RESID 144 (I): CB 36.030 36.030 40.664 -4.634 RESID 144 (I): H 7.465 7.465 7.556 -0.091 RESID 145 (K): N 125.943 125.943 120.747 5.196 RESID 145 (K): HA 4.402 4.402 4.696 -0.294 RESID 145 (K): CA 51.420 51.420 55.821 -4.401 RESID 145 (K): CB 29.784 29.784 33.581 -3.797 RESID 145 (K): H 8.266 8.266 8.195 0.071 RESID 146 (D): N 123.335 123.335 124.992 -1.657 RESID 146 (D): HA 3.794 3.794 4.667 -0.873 RESID 146 (D): CA 52.220 52.220 54.825 -2.605 RESID 146 (D): CB 36.573 36.573 41.790 -5.217 RESID 146 (D): H 8.676 8.676 8.273 0.403 RESID 147 (K): N 123.100 123.100 118.951 4.149 RESID 147 (K): H 8.487 8.487 7.958 0.529 RESID 149 (V): N 124.600 124.600 114.381 10.219 RESID 149 (V): HA 4.626 4.626 4.594 0.032 RESID 149 (V): CB 29.903 29.903 35.430 -5.527 RESID 149 (V): H 9.108 9.108 8.464 0.644 RESID 150 (Q): N 124.500 124.500 124.784 -0.284 RESID 150 (Q): CB 26.432 26.432 30.055 -3.623 RESID 150 (Q): H 8.518 8.518 8.629 -0.111 RESID 151 (I): N 128.000 128.000 126.063 1.937 RESID 151 (I): CB 34.305 34.305 42.744 -8.439 RESID 151 (I): H 8.402 8.402 8.659 -0.257 RESID 152 (R): N 127.200 127.200 123.657 3.543 RESID 152 (R): HA 5.146 5.146 4.963 0.183 RESID 152 (R): CA 49.680 49.680 54.141 -4.460 RESID 152 (R): CB 29.767 29.767 32.868 -3.101 RESID 152 (R): H 9.351 9.351 8.325 1.026 RESID 153 (P): HA 5.021 5.021 5.446 -0.425 RESID 153 (P): CA 59.003 59.003 61.928 -2.925 RESID 153 (P): CB 30.357 30.357 33.410 -3.053 RESID 154 (W): N 125.145 125.145 120.522 4.623 RESID 154 (W): HA 5.030 5.030 4.721 0.309 RESID 154 (W): CA 53.310 53.310 55.902 -2.592 RESID 154 (W): CB 29.024 29.024 33.108 -4.083 RESID 154 (W): H 10.691 10.691 8.057 2.634 RESID 155 (N): N 129.000 129.000 122.528 6.472 RESID 155 (N): HA 4.451 4.451 4.309 0.142 RESID 155 (N): CA 49.450 49.450 50.108 -0.658 RESID 155 (N): CB 35.636 35.636 36.967 -1.331 RESID 155 (N): H 8.148 8.148 7.199 0.949 RESID 156 (L): N 124.700 124.700 117.172 7.528 RESID 156 (L): HA 4.121 4.121 4.751 -0.630 RESID 156 (L): CA 54.280 54.280 56.037 -1.757 RESID 156 (L): CB 38.090 38.090 39.944 -1.854 RESID 156 (L): H 8.275 8.275 7.716 0.559 RESID 157 (S): N 113.315 113.315 113.405 -0.090 RESID 157 (S): HA 4.210 4.210 4.464 -0.254 RESID 157 (S): CA 57.310 57.310 59.507 -2.197 RESID 157 (S): CB 60.121 60.121 63.742 -3.621 RESID 157 (S): H 8.505 8.505 7.655 0.850 RESID 158 (D): N 120.177 120.177 121.611 -1.434 RESID 158 (D): HA 4.830 4.830 4.756 0.074 RESID 158 (D): CA 52.414 52.414 54.243 -1.829 RESID 158 (D): CB 37.319 37.319 41.762 -4.443 RESID 158 (D): H 7.715 7.715 7.758 -0.043 RESID 159 (S): N 112.200 112.200 114.855 -2.655 RESID 159 (S): HA 4.420 4.420 4.335 0.085 RESID 159 (S): CA 57.730 57.730 61.270 -3.540 RESID 159 (S): CB 61.028 61.028 63.804 -2.776 RESID 159 (S): H 7.582 7.582 7.480 0.102 RESID 160 (D): N 119.564 119.564 119.185 0.379 RESID 160 (D): HA 5.259 5.259 4.952 0.307 RESID 160 (D): CA 51.530 51.530 53.510 -1.980 RESID 160 (D): CB 43.621 43.621 42.339 1.282 RESID 160 (D): H 7.300 7.300 7.745 -0.445 RESID 161 (F): N 121.500 121.500 125.083 -3.583 RESID 161 (F): HA 4.569 4.569 4.940 -0.371 RESID 161 (F): CB 38.575 38.575 39.423 -0.848 RESID 161 (F): H 8.699 8.699 8.601 0.098 RESID 162 (V): N 129.301 129.301 125.956 3.345 RESID 162 (V): HA 3.832 3.832 3.948 -0.116 RESID 162 (V): CA 58.855 58.855 62.107 -3.252 RESID 162 (V): CB 28.671 28.671 32.777 -4.106 RESID 162 (V): H 8.020 8.020 8.574 -0.554 RESID 163 (M): N 128.410 128.410 125.594 2.816 RESID 163 (M): HA 3.818 3.818 4.708 -0.890 RESID 163 (M): CA 53.767 53.767 55.705 -1.938 RESID 163 (M): CB 31.896 31.896 34.668 -2.772 RESID 163 (M): H 7.214 7.214 8.754 -1.540 RESID 164 (D): N 116.727 116.727 116.074 0.653 RESID 164 (D): HA 4.582 4.582 4.787 -0.205 RESID 164 (D): CB 38.718 38.718 42.419 -3.701 RESID 164 (D): H 7.721 7.721 7.775 -0.054 RESID 166 (S): N 116.619 116.619 115.883 0.736 RESID 166 (S): HA 4.194 4.194 4.331 -0.137 RESID 166 (S): CA 56.808 56.808 59.267 -2.459 RESID 166 (S): CB 60.731 60.731 63.710 -2.979 RESID 166 (S): H 8.310 8.310 8.174 0.136 RESID 167 (Q): N 121.164 121.164 119.538 1.626 RESID 167 (Q): HA 4.612 4.612 4.720 -0.108 RESID 167 (Q): CB 26.455 26.455 31.003 -4.548 RESID 167 (Q): H 6.936 6.936 7.759 -0.823 RESID 168 (P): HA 4.191 4.191 4.497 -0.306 RESID 168 (P): CA 58.869 58.869 62.760 -3.890 RESID 168 (P): CB 28.862 28.862 32.344 -3.482 RESID 169 (L): N 123.552 123.552 118.444 5.108 RESID 169 (L): HA 3.758 3.758 4.526 -0.768 RESID 169 (L): CA 51.798 51.798 54.248 -2.450 RESID 169 (L): CB 37.603 37.603 43.400 -5.797 RESID 169 (L): H 8.168 8.168 7.982 0.186 RESID 170 (D): N 125.918 125.918 122.401 3.517 RESID 170 (D): H 8.414 8.414 8.179 0.235 RESID 171 (P): HA 4.082 4.082 4.362 -0.280 RESID 171 (P): CA 62.190 62.190 64.513 -2.324 RESID 171 (P): CB 29.457 29.457 32.228 -2.771 RESID 172 (R): N 114.928 114.928 115.736 -0.808 RESID 172 (R): HA 4.050 4.050 4.434 -0.384 RESID 172 (R): CA 54.401 54.401 55.759 -1.358 RESID 172 (R): CB 26.160 26.160 29.677 -3.517 RESID 172 (R): H 7.914 7.914 8.670 -0.756 RESID 173 (K): N 117.412 117.412 118.263 -0.851 RESID 173 (K): HA 3.282 3.282 4.476 -1.194 RESID 173 (K): CA 52.416 52.416 54.813 -2.397 RESID 173 (K): CB 30.367 30.367 33.518 -3.151 RESID 173 (K): H 7.401 7.401 8.000 -0.599 RESID 174 (T): N 116.695 116.695 116.430 0.265 RESID 174 (T): HA 5.483 5.483 4.532 0.951 RESID 174 (T): CA 58.529 58.529 62.248 -3.719 RESID 174 (T): CB 66.690 66.690 71.061 -4.371 RESID 174 (T): H 6.913 6.913 7.291 -0.378 RESID 175 (I): N 119.419 119.419 120.955 -1.536 RESID 175 (I): HA 5.138 5.138 4.594 0.544 RESID 175 (I): CA 56.590 56.590 60.041 -3.451 RESID 175 (I): CB 36.499 36.499 42.335 -5.836 RESID 175 (I): H 9.448 9.448 8.961 0.487 RESID 176 (F): N 124.147 124.147 124.664 -0.517 RESID 176 (F): HA 4.932 4.932 5.290 -0.358 RESID 176 (F): CA 53.947 53.947 55.748 -1.801 RESID 176 (F): CB 39.305 39.305 43.251 -3.946 RESID 176 (F): H 9.429 9.429 9.384 0.045 RESID 177 (V): N 126.730 126.730 124.254 2.476 RESID 177 (V): HA 4.809 4.809 4.487 0.322 RESID 177 (V): CA 56.758 56.758 60.299 -3.541 RESID 177 (V): CB 29.783 29.783 34.460 -4.677 RESID 177 (V): H 8.108 8.108 8.149 -0.041 RESID 178 (G): N 114.008 114.008 112.458 1.550 RESID 178 (G): CA 41.570 41.570 43.135 -1.565 RESID 178 (G): H 9.031 9.031 8.455 0.576 RESID 179 (G): N 111.427 111.427 112.723 -1.296 RESID 179 (G): CA 43.020 43.020 45.200 -2.180 RESID 179 (G): H 8.126 8.126 8.234 -0.108 RESID 180 (V): N 120.317 120.317 115.943 4.374 RESID 180 (V): HA 3.313 3.313 4.754 -1.441 RESID 180 (V): CA 57.720 57.720 59.147 -1.427 RESID 180 (V): CB 29.608 29.608 32.192 -2.584 RESID 180 (V): H 6.852 6.852 7.638 -0.786 RESID 181 (P): HA 4.234 4.234 4.432 -0.198 RESID 181 (P): CA 59.748 59.748 62.869 -3.121 RESID 182 (R): N 124.337 124.337 115.869 8.468 RESID 182 (R): H 8.691 8.691 8.364 0.327 RESID 183 (P): HA 4.396 4.396 3.822 0.574 RESID 183 (P): CA 60.670 60.670 62.761 -2.091 RESID 183 (P): CB 28.825 28.825 31.693 -2.868 RESID 184 (L): N 121.200 121.200 117.706 3.494 RESID 184 (L): HA 3.862 3.862 4.654 -0.792 RESID 184 (L): CA 53.230 53.230 53.840 -0.610 RESID 184 (L): CB 40.411 40.411 44.005 -3.594 RESID 184 (L): H 7.450 7.450 7.170 0.280 RESID 185 (R): N 124.000 124.000 121.140 2.860 RESID 185 (R): HA 4.464 4.464 4.569 -0.105 RESID 185 (R): H 8.376 8.376 8.864 -0.488 RESID 186 (A): N 125.906 125.906 119.532 6.374 RESID 186 (A): HA 3.541 3.541 3.885 -0.344 RESID 186 (A): CA 54.006 54.006 52.997 1.009 RESID 186 (A): CB 14.801 14.801 17.199 -2.398 RESID 186 (A): H 8.547 8.547 7.834 0.713 RESID 187 (V): N 116.224 116.224 119.583 -3.359 RESID 187 (V): HA 2.954 2.954 3.503 -0.549 RESID 187 (V): CA 60.592 60.592 65.626 -5.034 RESID 187 (V): CB 27.573 27.573 31.744 -4.171 RESID 187 (V): H 8.699 8.699 8.014 0.685 RESID 188 (E): N 120.948 120.948 119.460 1.488 RESID 188 (E): HA 3.587 3.587 4.124 -0.537 RESID 188 (E): CA 55.458 55.458 59.069 -3.611 RESID 188 (E): CB 26.318 26.318 28.788 -2.470 RESID 188 (E): H 6.125 6.125 8.573 -2.448 RESID 189 (L): N 119.955 119.955 115.895 4.060 RESID 189 (L): HA 3.699 3.699 4.276 -0.577 RESID 189 (L): CA 54.909 54.909 56.887 -1.978 RESID 189 (L): CB 38.017 38.017 41.224 -3.207 RESID 189 (L): H 7.536 7.536 7.586 -0.050 RESID 190 (A): N 118.791 118.791 122.134 -3.343 RESID 190 (A): HA 3.565 3.565 4.269 -0.704 RESID 190 (A): CA 52.506 52.506 54.727 -2.221 RESID 190 (A): CB 15.577 15.577 18.496 -2.919 RESID 190 (A): H 8.121 8.121 7.657 0.464 RESID 191 (M): N 116.393 116.393 116.563 -0.170 RESID 191 (M): HA 3.875 3.875 4.359 -0.484 RESID 191 (M): CA 55.763 55.763 57.685 -1.922 RESID 191 (M): CB 29.141 29.141 32.460 -3.319 RESID 191 (M): H 7.827 7.827 7.647 0.180 RESID 192 (I): N 121.222 121.222 118.561 2.661 RESID 192 (I): HA 3.548 3.548 3.948 -0.400 RESID 192 (I): CA 62.245 62.245 64.325 -2.080 RESID 192 (I): CB 36.148 36.148 37.745 -1.597 RESID 192 (I): H 8.189 8.189 7.491 0.698 RESID 193 (M): N 116.171 116.171 117.358 -1.187 RESID 193 (M): HA 4.331 4.331 4.295 0.036 RESID 193 (M): CA 54.085 54.085 56.485 -2.400 RESID 193 (M): CB 28.849 28.849 30.915 -2.066 RESID 193 (M): H 7.632 7.632 7.644 -0.012 RESID 194 (D): N 122.971 122.971 119.211 3.760 RESID 194 (D): HA 4.231 4.231 4.517 -0.286 RESID 194 (D): CA 55.322 55.322 56.507 -1.185 RESID 194 (D): CB 40.060 40.060 41.148 -1.088 RESID 194 (D): H 8.802 8.802 7.869 0.933 RESID 195 (R): N 119.387 119.387 119.079 0.308 RESID 195 (R): HA 3.933 3.933 4.204 -0.271 RESID 195 (R): CA 55.770 55.770 58.275 -2.505 RESID 195 (R): CB 27.078 27.078 30.153 -3.075 RESID 195 (R): H 7.796 7.796 7.468 0.328 RESID 196 (L): N 118.014 118.014 114.382 3.632 RESID 196 (L): HA 3.764 3.764 4.368 -0.604 RESID 196 (L): CA 54.450 54.450 55.421 -0.971 RESID 196 (L): CB 39.829 39.829 43.015 -3.186 RESID 196 (L): H 7.176 7.176 7.370 -0.194 RESID 197 (Y): N 115.117 115.117 118.309 -3.192 RESID 197 (Y): HA 4.784 4.784 4.691 0.093 RESID 197 (Y): CA 55.120 55.120 56.447 -1.327 RESID 197 (Y): CB 39.360 39.360 38.680 0.680 RESID 197 (Y): H 7.941 7.941 7.564 0.377 RESID 198 (G): N 111.692 111.692 107.466 4.226 RESID 198 (G): CA 41.330 41.330 45.069 -3.739 RESID 198 (G): H 8.070 8.070 7.904 0.166 RESID 199 (G): N 100.236 100.236 105.828 -5.592 RESID 199 (G): CA 44.419 44.419 44.577 -0.158 RESID 199 (G): H 7.755 7.755 7.891 -0.136 RESID 200 (V): N 122.179 122.179 117.573 4.606 RESID 200 (V): HA 3.694 3.694 3.393 0.301 RESID 200 (V): CA 61.621 61.621 63.526 -1.905 RESID 200 (V): CB 29.141 29.141 32.412 -3.271 RESID 200 (V): H 8.087 8.087 7.337 0.750 RESID 201 (C): N 121.071 121.071 127.622 -6.551 RESID 201 (C): HA 4.943 4.943 4.849 0.094 RESID 201 (C): CA 53.821 53.821 57.414 -3.593 RESID 201 (C): CB 26.777 26.777 30.350 -3.573 RESID 201 (C): H 9.177 9.177 8.475 0.702 RESID 202 (Y): N 127.927 127.927 120.158 7.769 RESID 202 (Y): HA 5.190 5.190 4.550 0.640 RESID 202 (Y): CA 54.430 54.430 57.344 -2.914 RESID 202 (Y): CB 39.657 39.657 41.619 -1.962 RESID 202 (Y): H 7.748 7.748 7.961 -0.213 RESID 203 (A): N 128.633 128.633 126.116 2.517 RESID 203 (A): HA 4.668 4.668 4.197 0.471 RESID 203 (A): CA 47.838 47.838 51.109 -3.271 RESID 203 (A): CB 20.030 20.030 21.339 -1.309 RESID 203 (A): H 8.135 8.135 7.271 0.864 RESID 204 (G): N 107.366 107.366 104.314 3.052 RESID 204 (G): CA 41.300 41.300 45.880 -4.580 RESID 204 (G): H 8.798 8.798 8.069 0.729 RESID 205 (I): N 122.700 122.700 116.571 6.129 RESID 205 (I): CB 36.207 36.207 39.234 -3.027 RESID 205 (I): H 8.882 8.882 8.050 0.832 RESID 206 (D): N 129.550 129.550 122.997 6.553 RESID 206 (D): HA 4.524 4.524 4.867 -0.343 RESID 206 (D): CA 51.810 51.810 53.523 -1.713 RESID 206 (D): CB 37.485 37.485 43.079 -5.594 RESID 206 (D): H 8.765 8.765 8.591 0.174 RESID 207 (T): N 113.305 113.305 112.639 0.666 RESID 207 (T): HA 4.678 4.678 4.598 0.080 RESID 207 (T): CB 69.251 69.251 72.176 -2.925 RESID 207 (T): H 8.111 8.111 8.165 -0.054 RESID 208 (D): N 123.334 123.334 122.237 1.097 RESID 208 (D): HA 4.710 4.710 4.919 -0.209 RESID 208 (D): CA 49.620 49.620 52.145 -2.525 RESID 208 (D): CB 39.160 39.160 42.995 -3.835 RESID 208 (D): H 8.576 8.576 8.779 -0.203 RESID 210 (E): N 118.451 118.451 118.923 -0.472 RESID 210 (E): HA 4.204 4.204 4.386 -0.182 RESID 210 (E): CA 55.334 55.334 57.896 -2.562 RESID 210 (E): CB 27.248 27.248 30.315 -3.067 RESID 210 (E): H 7.798 7.798 8.706 -0.908 RESID 211 (L): N 119.247 119.247 117.171 2.076 RESID 211 (L): HA 4.332 4.332 4.485 -0.153 RESID 211 (L): CA 51.248 51.248 54.148 -2.900 RESID 211 (L): H 9.677 9.677 8.395 1.282 RESID 212 (K): N 120.800 120.800 114.865 5.935 RESID 212 (K): HA 4.019 4.019 4.069 -0.050 RESID 212 (K): CA 53.652 53.652 57.732 -4.080 RESID 212 (K): H 8.105 8.105 8.263 -0.158 RESID 213 (Y): N 118.900 118.900 119.222 -0.322 RESID 213 (Y): H 7.305 7.305 7.569 -0.264 RESID 215 (K): N 119.800 119.800 123.940 -4.140 RESID 215 (K): HA 4.299 4.299 4.507 -0.208 RESID 215 (K): CA 52.560 52.560 55.248 -2.688 RESID 215 (K): H 8.364 8.364 8.331 0.033 RESID 216 (G): N 109.618 109.618 107.122 2.496 RESID 216 (G): CA 42.820 42.820 44.883 -2.063 RESID 216 (G): H 8.190 8.190 8.683 -0.493 RESID 217 (A): N 121.816 121.816 120.876 0.940 RESID 217 (A): HA 4.922 4.922 5.123 -0.201 RESID 217 (A): H 7.476 7.476 7.537 -0.061 RESID 218 (G): N 107.137 107.137 106.409 0.728 RESID 218 (G): CA 42.437 42.437 45.345 -2.908 RESID 218 (G): H 8.489 8.489 8.218 0.271 RESID 219 (R): N 119.609 119.609 116.851 2.758 RESID 219 (R): HA 5.478 5.478 5.207 0.271 RESID 219 (R): CA 51.409 51.409 54.913 -3.504 RESID 219 (R): CB 32.440 32.440 34.815 -2.375 RESID 219 (R): H 9.024 9.024 9.116 -0.092 RESID 220 (V): N 119.200 119.200 119.417 -0.217 RESID 220 (V): HA 4.502 4.502 4.585 -0.083 RESID 220 (V): CA 57.918 57.918 60.755 -2.837 RESID 220 (V): H 8.156 8.156 8.547 -0.391 RESID 221 (A): N 130.527 130.527 128.302 2.225 RESID 221 (A): HA 5.161 5.161 4.975 0.186 RESID 221 (A): CA 47.750 47.750 51.448 -3.698 RESID 221 (A): CB 19.901 19.901 21.412 -1.511 RESID 221 (A): H 9.078 9.078 8.980 0.098 RESID 222 (F): N 121.051 121.051 117.711 3.340 RESID 222 (F): HA 5.479 5.479 4.874 0.605 RESID 222 (F): CA 53.880 53.880 55.943 -2.063 RESID 222 (F): CB 40.178 40.178 38.893 1.285 RESID 222 (F): H 8.490 8.490 8.315 0.175 RESID 223 (S): N 114.321 114.321 119.899 -5.578 RESID 223 (S): HA 4.476 4.476 3.129 1.347 RESID 223 (S): CA 54.827 54.827 59.438 -4.611 RESID 223 (S): CB 61.726 61.726 60.953 0.773 RESID 223 (S): H 10.068 10.068 7.612 2.456 RESID 224 (N): N 117.366 117.366 117.730 -0.364 RESID 224 (N): HA 4.953 4.953 4.803 0.150 RESID 224 (N): CA 49.240 49.240 53.299 -4.059 RESID 224 (N): H 7.305 7.305 8.495 -1.190 RESID 226 (Q): N 119.965 119.965 122.202 -2.237 RESID 226 (Q): HA 3.862 3.862 3.988 -0.126 RESID 226 (Q): CA 57.061 57.061 58.564 -1.503 RESID 226 (Q): CB 24.752 24.752 28.368 -3.616 RESID 226 (Q): H 8.208 8.208 9.024 -0.816 RESID 227 (S): N 120.310 120.310 114.003 6.307 RESID 227 (S): HA 3.903 3.903 4.266 -0.363 RESID 227 (S): CA 60.013 60.013 61.337 -1.324 RESID 227 (S): CB 60.731 60.731 63.105 -2.374 RESID 227 (S): H 8.440 8.440 8.411 0.029 RESID 228 (Y): N 119.894 119.894 122.304 -2.410 RESID 228 (Y): HA 2.977 2.977 3.703 -0.726 RESID 228 (Y): CA 57.780 57.780 60.254 -2.474 RESID 228 (Y): CB 35.028 35.028 37.326 -2.298 RESID 228 (Y): H 6.301 6.301 7.898 -1.597 RESID 229 (I): N 118.643 118.643 119.192 -0.549 RESID 229 (I): HA 3.204 3.204 2.933 0.271 RESID 229 (I): CA 59.746 59.746 63.871 -4.125 RESID 229 (I): CB 33.988 33.988 36.922 -2.934 RESID 229 (I): H 8.218 8.218 7.007 1.211 RESID 230 (A): N 125.700 125.700 121.876 3.824 RESID 230 (A): HA 3.739 3.739 3.896 -0.157 RESID 230 (A): H 7.749 7.749 7.615 0.134 RESID 231 (A): N 121.943 121.943 118.533 3.410 RESID 231 (A): HA 2.786 2.786 4.144 -1.358 RESID 231 (A): CA 51.540 51.540 53.349 -1.809 RESID 231 (A): CB 15.400 15.400 19.787 -4.387 RESID 231 (A): H 6.989 6.989 7.218 -0.229 RESID 232 (I): N 111.341 111.341 116.771 -5.430 RESID 232 (I): HA 3.501 3.501 4.044 -0.543 RESID 232 (I): CA 59.987 59.987 62.191 -2.204 RESID 232 (I): CB 34.285 34.285 38.729 -4.444 RESID 232 (I): H 7.514 7.514 7.678 -0.164 RESID 233 (S): N 117.067 117.067 115.757 1.310 RESID 233 (S): HA 4.007 4.007 4.350 -0.343 RESID 233 (S): CA 57.955 57.955 60.100 -2.145 RESID 233 (S): CB 60.090 60.090 62.973 -2.883 RESID 233 (S): H 7.786 7.786 7.401 0.385 RESID 234 (A): N 125.212 125.212 122.934 2.278 RESID 234 (A): HA 4.218 4.218 4.426 -0.208 RESID 234 (A): CA 50.332 50.332 51.369 -1.037 RESID 234 (A): CB 16.181 16.181 16.901 -0.720 RESID 234 (A): H 7.058 7.058 8.043 -0.985 RESID 235 (R): N 115.145 115.145 117.512 -2.367 RESID 235 (R): HA 3.657 3.657 4.130 -0.473 RESID 235 (R): CA 57.898 57.898 58.082 -0.184 RESID 235 (R): CB 26.803 26.803 30.608 -3.805 RESID 235 (R): H 7.294 7.294 7.497 -0.203 RESID 236 (F): N 117.855 117.855 116.454 1.401 RESID 236 (F): HA 5.560 5.560 5.497 0.063 RESID 236 (F): CA 53.134 53.134 57.451 -4.317 RESID 236 (F): CB 38.926 38.926 42.295 -3.369 RESID 236 (F): H 8.324 8.324 7.681 0.643 RESID 237 (V): N 121.353 121.353 122.544 -1.191 RESID 237 (V): HA 4.219 4.219 4.376 -0.157 RESID 237 (V): CA 57.420 57.420 61.066 -3.646 RESID 237 (V): CB 32.989 32.989 36.613 -3.624 RESID 237 (V): H 8.651 8.651 8.383 0.268 RESID 238 (Q): N 127.520 127.520 123.433 4.087 RESID 238 (Q): HA 4.313 4.313 4.581 -0.268 RESID 238 (Q): CA 51.860 51.860 54.985 -3.125 RESID 238 (Q): CB 25.171 25.171 28.705 -3.534 RESID 238 (Q): H 8.521 8.521 8.604 -0.083 RESID 239 (L): N 129.257 129.257 124.559 4.698 RESID 239 (L): HA 4.196 4.196 4.650 -0.454 RESID 239 (L): CA 51.580 51.580 54.087 -2.507 RESID 239 (L): CB 39.241 39.241 45.902 -6.661 RESID 239 (L): H 8.990 8.990 8.332 0.658 RESID 240 (Q): N 123.621 123.621 118.213 5.408 RESID 240 (Q): HA 5.048 5.048 4.875 0.173 RESID 240 (Q): CA 51.548 51.548 55.307 -3.759 RESID 240 (Q): CB 27.620 27.620 29.766 -2.146 RESID 240 (Q): H 7.821 7.821 8.379 -0.558 RESID 241 (H): N 125.123 125.123 119.618 5.505 RESID 241 (H): HA 4.385 4.385 4.772 -0.387 RESID 241 (H): CA 53.950 53.950 54.834 -0.884 RESID 241 (H): CB 29.706 29.706 31.932 -2.226 RESID 241 (H): H 8.327 8.327 8.472 -0.145 RESID 244 (I): N 122.800 122.800 120.253 2.547 RESID 244 (I): HA 3.813 3.813 4.166 -0.353 RESID 244 (I): CA 58.200 58.200 60.546 -2.346 RESID 244 (I): CB 35.039 35.039 39.245 -4.206 RESID 244 (I): H 8.075 8.075 7.635 0.440 RESID 245 (D): N 129.002 129.002 122.184 6.818 RESID 245 (D): HA 5.132 5.132 4.666 0.466 RESID 245 (D): CA 50.628 50.628 54.725 -4.098 RESID 245 (D): CB 38.310 38.310 42.050 -3.740 RESID 245 (D): H 8.231 8.231 8.725 -0.494 RESID 246 (K): N 125.106 125.106 115.394 9.712 RESID 246 (K): HA 4.475 4.475 4.406 0.069 RESID 246 (K): CA 51.812 51.812 56.168 -4.356 RESID 246 (K): CB 33.996 33.996 32.978 1.018 RESID 246 (K): H 8.498 8.498 7.973 0.525 RESID 247 (R): N 128.309 128.309 120.395 7.914 RESID 247 (R): HA 4.716 4.716 4.726 -0.010 RESID 247 (R): CA 53.080 53.080 56.130 -3.050 RESID 247 (R): CB 28.187 28.187 33.280 -5.093 RESID 247 (R): H 8.446 8.446 7.987 0.459 RESID 248 (V): N 121.880 121.880 124.290 -2.410 RESID 248 (V): HA 4.810 4.810 4.571 0.239 RESID 248 (V): CA 56.320 56.320 60.306 -3.986 RESID 248 (V): CB 30.494 30.494 35.633 -5.138 RESID 248 (V): H 9.013 9.013 8.627 0.386 RESID 249 (E): N 122.036 122.036 125.508 -3.472 RESID 249 (E): HA 4.421 4.421 4.823 -0.402 RESID 249 (E): CA 51.500 51.500 54.301 -2.801 RESID 249 (E): CB 29.500 29.500 33.482 -3.982 RESID 249 (E): H 8.071 8.071 8.035 0.036 RESID 250 (V): N 124.823 124.823 123.521 1.302 RESID 250 (V): HA 5.013 5.013 4.889 0.124 RESID 250 (V): CA 57.420 57.420 61.555 -4.135 RESID 250 (V): CB 31.083 31.083 34.142 -3.059 RESID 250 (V): H 8.864 8.864 8.481 0.383 RESID 251 (K): N 124.108 124.108 125.007 -0.899 RESID 251 (K): HA 4.856 4.856 4.960 -0.104 RESID 251 (K): CA 50.475 50.475 53.158 -2.683 RESID 251 (K): CB 31.807 31.807 35.908 -4.101 RESID 251 (K): H 8.793 8.793 8.579 0.214 RESID 253 (Y): N 125.100 125.100 123.592 1.508 RESID 253 (Y): HA 4.292 4.292 4.416 -0.124 RESID 253 (Y): CA 56.520 56.520 59.755 -3.235 RESID 253 (Y): CB 36.872 36.872 40.028 -3.156 RESID 253 (Y): H 8.458 8.458 8.155 0.303 N HA C CA CB H RESID 58 (E): 1.362 ----- ----- ----- ----- -0.115 RESID 59 (R): 7.497 ----- ----- ----- ----- 0.753 RESID 60 (V): 10.112 -0.529 ----- -0.776 -5.863 0.074 RESID 61 (E): 7.613 -0.579 ----- -3.144 -2.767 -0.464 RESID 62 (R): 5.193 -0.266 ----- -2.557 0.697 0.832 RESID 63 (Y): 1.004 0.125 ----- -1.853 -1.057 0.875 RESID 64 (S): -3.291 ----- ----- ----- ----- -0.387 RESID 65 (R): 7.093 -0.440 ----- -0.623 ----- 0.331 RESID 66 (K): -1.369 0.660 ----- -4.590 ----- 0.216 RESID 67 (V): -0.558 -0.640 ----- -3.022 -0.940 0.143 RESID 68 (F): -0.810 ----- ----- ----- -4.881 -1.275 RESID 69 (V): 4.549 0.318 ----- -4.356 -2.969 0.388 RESID 70 (G): -2.109 ----- ----- -3.071 ----- 0.187 RESID 71 (G): 0.743 ----- ----- -1.943 ----- 0.502 RESID 72 (L): -2.759 -0.653 ----- -0.987 -6.872 0.265 RESID 74 (P): ----- 0.024 ----- -3.713 ----- ----- RESID 75 (D): -1.213 -0.606 ----- -3.955 -6.440 0.305 RESID 76 (I): -3.948 0.092 ----- -2.740 ----- -1.167 RESID 77 (D): 0.259 -0.009 ----- -4.156 -4.780 -0.198 RESID 78 (E): -3.157 -0.382 ----- -3.010 -2.749 -0.503 RESID 79 (D): 4.773 -0.120 ----- ----- ----- 0.501 RESID 80 (E): 3.226 -0.037 ----- -3.268 -2.757 0.403 RESID 81 (I): 3.724 -0.274 ----- -0.166 -2.570 0.876 RESID 82 (T): 0.831 -0.460 ----- -0.660 -3.385 0.645 RESID 83 (A): 1.324 -0.490 ----- -0.885 -3.927 0.846 RESID 84 (S): 0.005 -0.301 ----- -1.847 -3.564 0.045 RESID 85 (F): -4.391 0.368 ----- -1.169 ----- -0.078 RESID 86 (R): 2.166 ----- ----- ----- ----- -0.095 RESID 87 (R): -3.264 ----- ----- ----- ----- -1.177 RESID 88 (F): 2.706 -0.382 ----- -0.728 -4.385 -0.466 RESID 89 (G): -1.450 ----- ----- ----- ----- -0.948 RESID 90 (P): ----- -0.084 ----- -3.417 -2.719 ----- RESID 91 (L): 4.638 0.146 ----- -0.890 -5.239 0.248 RESID 92 (I): -3.271 -0.192 ----- -3.107 -2.845 -0.508 RESID 93 (V): 3.778 0.051 ----- ----- ----- 0.268 RESID 94 (D): 2.731 -0.076 ----- ----- -1.062 0.354 RESID 95 (W): -2.434 -0.356 ----- ----- ----- 0.165 RESID 98 (K): 6.742 ----- ----- ----- ----- -0.266 RESID 100 (E): -0.393 ----- ----- ----- ----- -0.769 RESID 105 (F): -1.059 ----- ----- ----- ----- 0.544 RESID 108 (K): -4.631 ----- ----- ----- ----- -0.299 RESID 109 (G): -4.550 ----- ----- -2.397 ----- -1.577 RESID 110 (Y): -3.907 0.112 ----- -4.351 -2.739 -0.228 RESID 111 (A): -2.003 -0.502 ----- -4.593 -3.062 0.419 RESID 112 (F): -2.190 ----- ----- ----- ----- 0.754 RESID 113 (L): 3.770 -0.718 ----- -5.240 -7.387 0.076 RESID 114 (L): 11.856 -0.715 ----- -3.602 -7.524 -0.115 RESID 115 (F): 6.823 ----- ----- ----- ----- -0.068 RESID 116 (Q): 1.473 -0.166 ----- ----- ----- 0.023 RESID 117 (D): 0.367 0.035 ----- ----- ----- 0.764 RESID 118 (E): 4.228 -0.651 ----- ----- ----- 0.373 RESID 119 (S): 3.266 ----- ----- ----- ----- 0.846 RESID 120 (S): 3.640 -0.258 ----- -1.497 -1.886 -0.557 RESID 121 (V): 0.491 -1.131 ----- -2.981 -4.002 -0.592 RESID 122 (Q): -1.941 -0.471 ----- ----- ----- -0.451 RESID 123 (A): -2.214 -0.306 ----- ----- ----- -0.395 RESID 124 (L): 2.404 -1.552 ----- -3.375 -4.245 -0.174 RESID 125 (I): 3.801 -0.411 ----- -1.286 ----- 0.490 RESID 126 (D): -0.075 -0.330 ----- -1.078 -4.256 0.407 RESID 127 (A): -0.609 -0.088 ----- -2.875 -0.608 -0.117 RESID 128 (C): 1.771 -0.528 ----- 2.782 -2.422 0.098 RESID 129 (I): 0.296 0.076 ----- -5.291 -1.603 0.799 RESID 130 (E): 4.422 0.506 ----- -3.046 -4.713 0.027 RESID 131 (E): 7.597 -0.128 ----- -1.388 -2.654 0.531 RESID 133 (G): -0.278 ----- ----- -2.480 ----- 0.673 RESID 134 (K): 6.339 -0.058 ----- -3.455 -0.730 0.580 RESID 135 (L): 2.575 ----- ----- ----- ----- 0.138 RESID 136 (Y): -1.191 0.393 ----- -3.280 -2.587 0.153 RESID 137 (L): 1.918 0.052 ----- -2.482 -1.792 -0.437 RESID 138 (C): 0.919 0.450 ----- -2.671 -2.350 -0.335 RESID 139 (V): -5.502 -0.046 ----- -4.938 -1.226 0.063 RESID 140 (S): 0.842 0.665 ----- -4.104 0.676 0.029 RESID 141 (S): 8.235 ----- ----- ----- ----- 1.564 RESID 142 (P): ----- -0.355 ----- -1.802 -3.177 ----- RESID 143 (T): -6.483 ----- ----- ----- ----- -0.804 RESID 144 (I): 7.120 -0.361 ----- -1.422 -4.634 -0.091 RESID 145 (K): 5.196 -0.294 ----- -4.401 -3.797 0.071 RESID 146 (D): -1.657 -0.873 ----- -2.605 -5.217 0.403 RESID 147 (K): 4.149 ----- ----- ----- ----- 0.529 RESID 149 (V): 10.219 0.032 ----- ----- -5.527 0.644 RESID 150 (Q): -0.284 ----- ----- ----- -3.623 -0.111 RESID 151 (I): 1.937 ----- ----- ----- -8.439 -0.257 RESID 152 (R): 3.543 0.183 ----- -4.460 -3.101 1.026 RESID 153 (P): ----- -0.425 ----- -2.925 -3.053 ----- RESID 154 (W): 4.623 0.309 ----- -2.592 -4.083 2.634 RESID 155 (N): 6.472 0.142 ----- -0.658 -1.331 0.949 RESID 156 (L): 7.528 -0.630 ----- -1.757 -1.854 0.559 RESID 157 (S): -0.090 -0.254 ----- -2.197 -3.621 0.850 RESID 158 (D): -1.434 0.074 ----- -1.829 -4.443 -0.043 RESID 159 (S): -2.655 0.085 ----- -3.540 -2.776 0.102 RESID 160 (D): 0.379 0.307 ----- -1.980 1.282 -0.445 RESID 161 (F): -3.583 -0.371 ----- ----- -0.848 0.098 RESID 162 (V): 3.345 -0.116 ----- -3.252 -4.106 -0.554 RESID 163 (M): 2.816 -0.890 ----- -1.938 -2.772 -1.540 RESID 164 (D): 0.653 -0.205 ----- ----- -3.701 -0.054 RESID 166 (S): 0.736 -0.137 ----- -2.459 -2.979 0.136 RESID 167 (Q): 1.626 -0.108 ----- ----- -4.548 -0.823 RESID 168 (P): ----- -0.306 ----- -3.890 -3.482 ----- RESID 169 (L): 5.108 -0.768 ----- -2.450 -5.797 0.186 RESID 170 (D): 3.517 ----- ----- ----- ----- 0.235 RESID 171 (P): ----- -0.280 ----- -2.324 -2.771 ----- RESID 172 (R): -0.808 -0.384 ----- -1.358 -3.517 -0.756 RESID 173 (K): -0.851 -1.194 ----- -2.397 -3.151 -0.599 RESID 174 (T): 0.265 0.951 ----- -3.719 -4.371 -0.378 RESID 175 (I): -1.536 0.544 ----- -3.451 -5.836 0.487 RESID 176 (F): -0.517 -0.358 ----- -1.801 -3.946 0.045 RESID 177 (V): 2.476 0.322 ----- -3.541 -4.677 -0.041 RESID 178 (G): 1.550 ----- ----- -1.565 ----- 0.576 RESID 179 (G): -1.296 ----- ----- -2.180 ----- -0.108 RESID 180 (V): 4.374 -1.441 ----- -1.427 -2.584 -0.786 RESID 181 (P): ----- -0.198 ----- -3.121 ----- ----- RESID 182 (R): 8.468 ----- ----- ----- ----- 0.327 RESID 183 (P): ----- 0.574 ----- -2.091 -2.868 ----- RESID 184 (L): 3.494 -0.792 ----- -0.610 -3.594 0.280 RESID 185 (R): 2.860 -0.105 ----- ----- ----- -0.488 RESID 186 (A): 6.374 -0.344 ----- 1.009 -2.398 0.713 RESID 187 (V): -3.359 -0.549 ----- -5.034 -4.171 0.685 RESID 188 (E): 1.488 -0.537 ----- -3.611 -2.470 -2.448 RESID 189 (L): 4.060 -0.577 ----- -1.978 -3.207 -0.050 RESID 190 (A): -3.343 -0.704 ----- -2.221 -2.919 0.464 RESID 191 (M): -0.170 -0.484 ----- -1.922 -3.319 0.180 RESID 192 (I): 2.661 -0.400 ----- -2.080 -1.597 0.698 RESID 193 (M): -1.187 0.036 ----- -2.400 -2.066 -0.012 RESID 194 (D): 3.760 -0.286 ----- -1.185 -1.088 0.933 RESID 195 (R): 0.308 -0.271 ----- -2.505 -3.075 0.328 RESID 196 (L): 3.632 -0.604 ----- -0.971 -3.186 -0.194 RESID 197 (Y): -3.192 0.093 ----- -1.327 0.680 0.377 RESID 198 (G): 4.226 ----- ----- -3.739 ----- 0.166 RESID 199 (G): -5.592 ----- ----- -0.158 ----- -0.136 RESID 200 (V): 4.606 0.301 ----- -1.905 -3.271 0.750 RESID 201 (C): -6.551 0.094 ----- -3.593 -3.573 0.702 RESID 202 (Y): 7.769 0.640 ----- -2.914 -1.962 -0.213 RESID 203 (A): 2.517 0.471 ----- -3.271 -1.309 0.864 RESID 204 (G): 3.052 ----- ----- -4.580 ----- 0.729 RESID 205 (I): 6.129 ----- ----- ----- -3.027 0.832 RESID 206 (D): 6.553 -0.343 ----- -1.713 -5.594 0.174 RESID 207 (T): 0.666 0.080 ----- ----- -2.925 -0.054 RESID 208 (D): 1.097 -0.209 ----- -2.525 -3.835 -0.203 RESID 210 (E): -0.472 -0.182 ----- -2.562 -3.067 -0.908 RESID 211 (L): 2.076 -0.153 ----- -2.900 ----- 1.282 RESID 212 (K): 5.935 -0.050 ----- -4.080 ----- -0.158 RESID 213 (Y): -0.322 ----- ----- ----- ----- -0.264 RESID 215 (K): -4.140 -0.208 ----- -2.688 ----- 0.033 RESID 216 (G): 2.496 ----- ----- -2.063 ----- -0.493 RESID 217 (A): 0.940 -0.201 ----- ----- ----- -0.061 RESID 218 (G): 0.728 ----- ----- -2.908 ----- 0.271 RESID 219 (R): 2.758 0.271 ----- -3.504 -2.375 -0.092 RESID 220 (V): -0.217 -0.083 ----- -2.837 ----- -0.391 RESID 221 (A): 2.225 0.186 ----- -3.698 -1.511 0.098 RESID 222 (F): 3.340 0.605 ----- -2.063 1.285 0.175 RESID 223 (S): -5.578 1.347 ----- -4.611 0.773 2.456 RESID 224 (N): -0.364 0.150 ----- -4.059 ----- -1.190 RESID 226 (Q): -2.237 -0.126 ----- -1.503 -3.616 -0.816 RESID 227 (S): 6.307 -0.363 ----- -1.324 -2.374 0.029 RESID 228 (Y): -2.410 -0.726 ----- -2.474 -2.298 -1.597 RESID 229 (I): -0.549 0.271 ----- -4.125 -2.934 1.211 RESID 230 (A): 3.824 -0.157 ----- ----- ----- 0.134 RESID 231 (A): 3.410 -1.358 ----- -1.809 -4.387 -0.229 RESID 232 (I): -5.430 -0.543 ----- -2.204 -4.444 -0.164 RESID 233 (S): 1.310 -0.343 ----- -2.145 -2.883 0.385 RESID 234 (A): 2.278 -0.208 ----- -1.037 -0.720 -0.985 RESID 235 (R): -2.367 -0.473 ----- -0.184 -3.805 -0.203 RESID 236 (F): 1.401 0.063 ----- -4.317 -3.369 0.643 RESID 237 (V): -1.191 -0.157 ----- -3.646 -3.624 0.268 RESID 238 (Q): 4.087 -0.268 ----- -3.125 -3.534 -0.083 RESID 239 (L): 4.698 -0.454 ----- -2.507 -6.661 0.658 RESID 240 (Q): 5.408 0.173 ----- -3.759 -2.146 -0.558 RESID 241 (H): 5.505 -0.387 ----- -0.884 -2.226 -0.145 RESID 244 (I): 2.547 -0.353 ----- -2.346 -4.206 0.440 RESID 245 (D): 6.818 0.466 ----- -4.098 -3.740 -0.494 RESID 246 (K): 9.712 0.069 ----- -4.356 1.018 0.525 RESID 247 (R): 7.914 -0.010 ----- -3.050 -5.093 0.459 RESID 248 (V): -2.410 0.239 ----- -3.986 -5.138 0.386 RESID 249 (E): -3.472 -0.402 ----- -2.801 -3.982 0.036 RESID 250 (V): 1.302 0.124 ----- -4.135 -3.059 0.383 RESID 251 (K): -0.899 -0.104 ----- -2.683 -4.101 0.214 RESID 253 (Y): 1.508 -0.124 ----- -3.235 -3.156 0.303 DATA CS_STAT_INFO N RMS: 4.001 ppm Count: 169 Average Difference: -1.525 +/- 3.710 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 164 Average Difference: 0.172 +/- 0.440 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: 2.901 ppm Count: 136 Average Difference: 2.591 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 3.615 ppm Count: 124 Average Difference: 3.163 +/- 1.758 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 169 Average Difference: -0.082 +/- 0.652 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 38.346 -2.987 RESID 58 (E): N 121.271 121.271 119.214 2.057 RESID 58 (E): H 8.290 8.290 8.678 -0.388 RESID 59 (R): N 123.406 123.406 116.205 7.201 RESID 59 (R): H 8.218 8.218 8.215 0.003 RESID 60 (V): N 124.100 124.100 120.965 3.135 RESID 60 (V): HA 3.993 3.993 4.381 -0.388 RESID 60 (V): CA 58.790 58.790 61.732 -2.942 RESID 60 (V): CB 29.699 29.699 34.310 -4.611 RESID 60 (V): H 8.076 8.076 8.326 -0.250 RESID 61 (E): N 125.900 125.900 124.202 1.698 RESID 61 (E): HA 4.107 4.107 4.780 -0.673 RESID 61 (E): CA 53.580 53.580 56.377 -2.797 RESID 61 (E): CB 27.290 27.290 32.126 -4.835 RESID 61 (E): H 8.305 8.305 8.534 -0.229 RESID 62 (R): N 123.400 123.400 122.234 1.166 RESID 62 (R): HA 4.225 4.225 4.542 -0.317 RESID 62 (R): CA 52.600 52.600 56.184 -3.584 RESID 62 (R): CB 30.054 30.054 32.130 -2.076 RESID 62 (R): H 8.794 8.794 8.816 -0.022 RESID 63 (Y): N 120.324 120.324 119.047 1.277 RESID 63 (Y): HA 5.524 5.524 5.386 0.138 RESID 63 (Y): CA 53.450 53.450 56.297 -2.847 RESID 63 (Y): CB 39.989 39.989 41.454 -1.465 RESID 63 (Y): H 8.714 8.714 8.746 -0.032 RESID 64 (S): N 111.734 111.734 115.669 -3.935 RESID 64 (S): H 8.518 8.518 8.378 0.140 RESID 65 (R): N 126.831 126.831 123.944 2.887 RESID 65 (R): HA 4.075 4.075 4.147 -0.072 RESID 65 (R): CA 55.910 55.910 55.974 -0.063 RESID 65 (R): H 8.835 8.835 8.651 0.184 RESID 66 (K): N 121.273 121.273 122.634 -1.361 RESID 66 (K): HA 5.162 5.162 4.117 1.045 RESID 66 (K): CA 51.730 51.730 56.637 -4.907 RESID 66 (K): H 8.170 8.170 7.250 0.920 RESID 67 (V): N 127.500 127.500 127.657 -0.157 RESID 67 (V): HA 4.258 4.258 4.811 -0.553 RESID 67 (V): CA 58.100 58.100 60.605 -2.505 RESID 67 (V): CB 33.200 33.200 34.022 -0.821 RESID 67 (V): H 9.276 9.276 8.797 0.479 RESID 68 (F): N 128.235 128.235 129.686 -1.451 RESID 68 (F): CB 37.065 37.065 41.626 -4.561 RESID 68 (F): H 7.362 7.362 8.906 -1.544 RESID 69 (V): N 127.600 127.600 121.617 5.983 RESID 69 (V): HA 5.073 5.073 4.639 0.434 RESID 69 (V): CA 55.842 55.842 59.990 -4.149 RESID 69 (V): CB 30.605 30.605 35.302 -4.697 RESID 69 (V): H 8.008 8.008 7.822 0.186 RESID 70 (G): N 110.749 110.749 110.116 0.633 RESID 70 (G): CA 41.222 41.222 45.714 -4.492 RESID 70 (G): H 8.728 8.728 7.929 0.799 RESID 71 (G): N 109.222 109.222 109.302 -0.080 RESID 71 (G): CA 42.774 42.774 43.911 -1.137 RESID 71 (G): H 7.905 7.905 7.933 -0.028 RESID 72 (L): N 119.900 119.900 122.659 -2.759 RESID 72 (L): HA 3.945 3.945 4.021 -0.076 RESID 72 (L): CA 50.380 50.380 54.051 -3.671 RESID 72 (L): CB 37.845 37.845 41.290 -3.445 RESID 72 (L): H 8.340 8.340 7.108 1.232 RESID 74 (P): HA 4.199 4.199 4.237 -0.038 RESID 74 (P): CA 60.806 60.806 63.421 -2.615 RESID 75 (D): N 115.230 115.230 116.366 -1.136 RESID 75 (D): HA 3.923 3.923 3.688 0.235 RESID 75 (D): CA 49.240 49.240 54.801 -5.561 RESID 75 (D): CB 35.792 35.792 39.013 -3.220 RESID 75 (D): H 8.196 8.196 8.339 -0.143 RESID 76 (I): N 119.108 119.108 119.290 -0.182 RESID 76 (I): HA 4.485 4.485 3.723 0.762 RESID 76 (I): CA 57.170 57.170 61.674 -4.504 RESID 76 (I): H 6.844 6.844 7.383 -0.539 RESID 77 (D): N 125.800 125.800 125.363 0.437 RESID 77 (D): HA 4.815 4.815 4.846 -0.031 RESID 77 (D): CA 48.730 48.730 52.460 -3.730 RESID 77 (D): CB 39.543 39.543 44.209 -4.666 RESID 77 (D): H 8.060 8.060 7.967 0.093 RESID 78 (E): N 118.813 118.813 121.503 -2.690 RESID 78 (E): HA 3.763 3.763 4.270 -0.507 RESID 78 (E): CA 57.470 57.470 59.908 -2.438 RESID 78 (E): CB 27.327 27.327 29.617 -2.290 RESID 78 (E): H 8.575 8.575 9.150 -0.575 RESID 79 (D): N 122.700 122.700 119.509 3.191 RESID 79 (D): HA 4.342 4.342 4.546 -0.204 RESID 79 (D): H 8.460 8.460 8.012 0.448 RESID 80 (E): N 123.900 123.900 120.931 2.969 RESID 80 (E): HA 4.151 4.151 4.163 -0.012 RESID 80 (E): CA 55.570 55.570 58.838 -3.268 RESID 80 (E): CB 26.852 26.852 29.584 -2.732 RESID 80 (E): H 8.473 8.473 8.061 0.412 RESID 81 (I): N 123.203 123.203 119.508 3.695 RESID 81 (I): HA 3.524 3.524 3.907 -0.383 RESID 81 (I): CA 63.642 63.642 63.590 0.052 RESID 81 (I): CB 34.980 34.980 37.578 -2.598 RESID 81 (I): H 8.761 8.761 7.859 0.902 RESID 82 (T): N 116.713 116.713 117.108 -0.395 RESID 82 (T): HA 3.575 3.575 4.129 -0.554 RESID 82 (T): CA 65.120 65.120 66.564 -1.444 RESID 82 (T): CB 65.487 65.487 68.718 -3.231 RESID 82 (T): H 8.356 8.356 7.685 0.671 RESID 83 (A): N 122.171 122.171 121.631 0.540 RESID 83 (A): HA 3.923 3.923 4.390 -0.467 RESID 83 (A): CA 52.224 52.224 53.685 -1.461 RESID 83 (A): CB 15.333 15.333 18.293 -2.960 RESID 83 (A): H 8.202 8.202 7.424 0.778 RESID 84 (S): N 113.950 113.950 115.475 -1.525 RESID 84 (S): HA 4.127 4.127 4.209 -0.082 RESID 84 (S): CA 58.935 58.935 61.495 -2.560 RESID 84 (S): CB 60.477 60.477 63.276 -2.799 RESID 84 (S): H 7.748 7.748 7.455 0.293 RESID 85 (F): N 115.524 115.524 119.180 -3.656 RESID 85 (F): HA 4.812 4.812 4.268 0.544 RESID 85 (F): CA 56.301 56.301 59.286 -2.985 RESID 85 (F): H 7.443 7.443 7.527 -0.084 RESID 86 (R): N 122.590 122.590 117.295 5.295 RESID 86 (R): H 8.087 8.087 7.860 0.227 RESID 87 (R): N 118.400 118.400 114.737 3.663 RESID 87 (R): H 7.807 7.807 8.021 -0.214 RESID 88 (F): N 119.507 119.507 118.980 0.527 RESID 88 (F): HA 4.457 4.457 4.349 0.108 RESID 88 (F): CA 56.130 56.130 57.526 -1.396 RESID 88 (F): CB 35.540 35.540 38.672 -3.132 RESID 88 (F): H 7.627 7.627 8.264 -0.637 RESID 89 (G): N 111.571 111.571 107.528 4.043 RESID 89 (G): H 7.645 7.645 7.948 -0.303 RESID 90 (P): HA 4.228 4.228 4.574 -0.346 RESID 90 (P): CA 60.609 60.609 63.384 -2.775 RESID 90 (P): CB 28.992 28.992 32.236 -3.244 RESID 91 (L): N 121.878 121.878 122.240 -0.362 RESID 91 (L): HA 4.968 4.968 5.122 -0.154 RESID 91 (L): CA 52.490 52.490 53.156 -0.666 RESID 91 (L): CB 40.648 40.648 45.726 -5.078 RESID 91 (L): H 7.992 7.992 8.289 -0.297 RESID 92 (I): N 116.400 116.400 118.959 -2.559 RESID 92 (I): HA 4.288 4.288 4.513 -0.225 RESID 92 (I): CA 56.923 56.923 60.438 -3.515 RESID 92 (I): CB 38.873 38.873 41.809 -2.936 RESID 92 (I): H 7.601 7.601 8.904 -1.303 RESID 93 (V): N 123.826 123.826 120.814 3.012 RESID 93 (V): HA 4.626 4.626 4.710 -0.084 RESID 93 (V): H 8.412 8.412 8.116 0.296 RESID 94 (D): N 126.401 126.401 121.317 5.084 RESID 94 (D): HA 4.635 4.635 4.568 0.067 RESID 94 (D): CB 43.133 43.133 43.957 -0.824 RESID 94 (D): H 9.072 9.072 8.042 1.030 RESID 95 (W): N 118.737 118.737 124.371 -5.634 RESID 95 (W): HA 4.782 4.782 5.285 -0.503 RESID 95 (W): H 7.724 7.724 8.133 -0.409 RESID 98 (K): N 124.200 124.200 122.613 1.587 RESID 98 (K): H 7.734 7.734 8.227 -0.493 RESID 100 (E): N 117.500 117.500 119.837 -2.337 RESID 100 (E): H 8.040 8.040 8.317 -0.277 RESID 105 (F): N 118.793 118.793 119.213 -0.420 RESID 105 (F): H 7.483 7.483 7.140 0.343 RESID 108 (K): N 117.810 117.810 117.631 0.179 RESID 108 (K): H 8.146 8.146 7.205 0.941 RESID 109 (G): N 106.220 106.220 107.344 -1.124 RESID 109 (G): CA 43.230 43.230 45.230 -2.000 RESID 109 (G): H 7.186 7.186 8.713 -1.527 RESID 110 (Y): N 115.198 115.198 119.468 -4.270 RESID 110 (Y): HA 5.310 5.310 4.956 0.354 RESID 110 (Y): CA 51.670 51.670 55.251 -3.581 RESID 110 (Y): CB 38.773 38.773 39.073 -0.300 RESID 110 (Y): H 6.865 6.865 7.684 -0.819 RESID 111 (A): N 120.226 120.226 123.117 -2.891 RESID 111 (A): HA 4.269 4.269 4.876 -0.607 RESID 111 (A): CA 47.309 47.309 51.445 -4.136 RESID 111 (A): CB 19.454 19.454 22.988 -3.534 RESID 111 (A): H 8.583 8.583 8.592 -0.009 RESID 112 (F): N 114.600 114.600 117.625 -3.025 RESID 112 (F): H 9.000 9.000 8.257 0.743 RESID 113 (L): N 121.652 121.652 118.655 2.997 RESID 113 (L): HA 4.274 4.274 5.197 -0.923 RESID 113 (L): CA 49.340 49.340 54.351 -5.011 RESID 113 (L): CB 37.780 37.780 46.060 -8.280 RESID 113 (L): H 9.131 9.131 8.919 0.212 RESID 114 (L): N 124.996 124.996 114.852 10.144 RESID 114 (L): HA 4.768 4.768 4.829 -0.061 RESID 114 (L): CA 50.230 50.230 53.076 -2.846 RESID 114 (L): CB 37.780 37.780 45.380 -7.600 RESID 114 (L): H 8.770 8.770 8.863 -0.093 RESID 115 (F): N 125.100 125.100 112.741 12.359 RESID 115 (F): H 8.474 8.474 7.448 1.026 RESID 116 (Q): N 122.313 122.313 118.510 3.803 RESID 116 (Q): HA 3.894 3.894 4.254 -0.360 RESID 116 (Q): H 8.074 8.074 8.540 -0.466 RESID 117 (D): N 117.800 117.800 119.323 -1.523 RESID 117 (D): HA 4.948 4.948 4.873 0.075 RESID 117 (D): H 8.815 8.815 8.352 0.463 RESID 118 (E): N 126.573 126.573 125.696 0.877 RESID 118 (E): HA 3.708 3.708 4.230 -0.522 RESID 118 (E): H 9.228 9.228 8.943 0.285 RESID 119 (S): N 116.603 116.603 114.836 1.767 RESID 119 (S): H 8.842 8.842 8.234 0.608 RESID 120 (S): N 120.418 120.418 116.582 3.836 RESID 120 (S): HA 4.055 4.055 4.399 -0.344 RESID 120 (S): CA 58.870 58.870 59.641 -0.771 RESID 120 (S): CB 60.604 60.604 62.713 -2.109 RESID 120 (S): H 7.585 7.585 7.742 -0.157 RESID 121 (V): N 120.811 120.811 122.563 -1.752 RESID 121 (V): HA 2.784 2.784 4.081 -1.297 RESID 121 (V): CA 63.281 63.281 66.986 -3.705 RESID 121 (V): CB 27.795 27.795 31.890 -4.095 RESID 121 (V): H 7.278 7.278 7.323 -0.045 RESID 122 (Q): N 117.760 117.760 118.921 -1.161 RESID 122 (Q): HA 3.598 3.598 4.063 -0.465 RESID 122 (Q): H 7.085 7.085 8.074 -0.989 RESID 123 (A): N 120.859 120.859 123.106 -2.247 RESID 123 (A): HA 4.038 4.038 4.171 -0.133 RESID 123 (A): H 7.189 7.189 7.588 -0.399 RESID 124 (L): N 121.200 121.200 118.008 3.192 RESID 124 (L): HA 2.632 2.632 4.056 -1.424 RESID 124 (L): CA 54.190 54.190 56.697 -2.507 RESID 124 (L): CB 37.795 37.795 41.336 -3.541 RESID 124 (L): H 7.422 7.422 7.841 -0.419 RESID 125 (I): N 121.069 121.069 116.510 4.559 RESID 125 (I): HA 3.353 3.353 3.686 -0.333 RESID 125 (I): CA 62.708 62.708 64.724 -2.016 RESID 125 (I): H 7.998 7.998 7.432 0.566 RESID 126 (D): N 119.629 119.629 119.745 -0.116 RESID 126 (D): HA 4.268 4.268 4.511 -0.243 RESID 126 (D): CA 53.740 53.740 55.448 -1.708 RESID 126 (D): CB 37.669 37.669 41.422 -3.753 RESID 126 (D): H 8.093 8.093 7.667 0.426 RESID 127 (A): N 121.521 121.521 121.420 0.101 RESID 127 (A): HA 4.375 4.375 4.416 -0.041 RESID 127 (A): CA 49.382 49.382 52.465 -3.083 RESID 127 (A): CB 17.572 17.572 18.741 -1.169 RESID 127 (A): H 7.401 7.401 7.435 -0.034 RESID 128 (C): N 117.604 117.604 116.071 1.533 RESID 128 (C): HA 4.513 4.513 4.670 -0.157 RESID 128 (C): CA 58.740 58.740 57.511 1.229 RESID 128 (C): CB 27.155 27.155 31.172 -4.017 RESID 128 (C): H 7.317 7.317 7.218 0.099 RESID 129 (I): N 121.508 121.508 120.726 0.782 RESID 129 (I): HA 4.278 4.278 4.143 0.135 RESID 129 (I): CA 57.170 57.170 62.813 -5.643 RESID 129 (I): CB 37.118 37.118 38.810 -1.692 RESID 129 (I): H 8.959 8.959 8.332 0.627 RESID 130 (E): N 127.148 127.148 123.351 3.797 RESID 130 (E): HA 5.313 5.313 4.862 0.451 RESID 130 (E): CA 51.701 51.701 54.626 -2.925 RESID 130 (E): CB 28.511 28.511 32.679 -4.168 RESID 130 (E): H 8.393 8.393 8.433 -0.040 RESID 131 (E): N 127.652 127.652 119.333 8.319 RESID 131 (E): HA 4.456 4.456 4.519 -0.063 RESID 131 (E): CA 53.082 53.082 55.197 -2.115 RESID 131 (E): CB 29.669 29.669 32.660 -2.991 RESID 131 (E): H 9.126 9.126 8.481 0.645 RESID 133 (G): N 104.859 104.859 104.586 0.273 RESID 133 (G): CA 42.577 42.577 45.205 -2.628 RESID 133 (G): H 8.791 8.791 8.191 0.600 RESID 134 (K): N 122.658 122.658 116.508 6.150 RESID 134 (K): HA 4.407 4.407 4.543 -0.136 RESID 134 (K): CA 51.842 51.842 55.409 -3.567 RESID 134 (K): CB 33.345 33.345 33.686 -0.341 RESID 134 (K): H 7.808 7.808 7.240 0.568 RESID 135 (L): N 121.163 121.163 118.888 2.275 RESID 135 (L): H 8.109 8.109 8.222 -0.113 RESID 136 (Y): N 117.663 117.663 117.374 0.289 RESID 136 (Y): HA 5.690 5.690 5.349 0.341 RESID 136 (Y): CA 53.749 53.749 57.377 -3.628 RESID 136 (Y): CB 39.997 39.997 43.065 -3.068 RESID 136 (Y): H 8.893 8.893 8.775 0.118 RESID 137 (L): N 122.600 122.600 119.047 3.553 RESID 137 (L): HA 4.698 4.698 4.875 -0.176 RESID 137 (L): CA 50.890 50.890 53.191 -2.301 RESID 137 (L): CB 43.361 43.361 46.822 -3.461 RESID 137 (L): H 8.672 8.672 9.321 -0.649 RESID 138 (C): N 122.716 122.716 122.290 0.426 RESID 138 (C): HA 4.979 4.979 4.776 0.203 RESID 138 (C): CA 56.767 56.767 58.339 -1.572 RESID 138 (C): CB 25.374 25.374 26.995 -1.621 RESID 138 (C): H 8.351 8.351 9.145 -0.794 RESID 139 (V): N 120.003 120.003 117.215 2.788 RESID 139 (V): HA 4.358 4.358 4.007 0.351 RESID 139 (V): CA 57.270 57.270 63.382 -6.112 RESID 139 (V): CB 32.351 32.351 31.778 0.573 RESID 139 (V): H 8.504 8.504 7.820 0.684 RESID 140 (S): N 117.330 117.330 112.931 4.399 RESID 140 (S): HA 5.279 5.279 4.702 0.577 RESID 140 (S): CA 54.327 54.327 57.216 -2.889 RESID 140 (S): CB 62.714 62.714 61.898 0.816 RESID 140 (S): H 8.230 8.230 8.177 0.053 RESID 141 (S): N 123.696 123.696 116.640 7.056 RESID 141 (S): H 9.237 9.237 7.892 1.345 RESID 142 (P): HA 4.152 4.152 4.546 -0.394 RESID 142 (P): CA 62.677 62.677 63.688 -1.010 RESID 142 (P): CB 29.152 29.152 32.278 -3.126 RESID 143 (T): N 104.358 104.358 109.789 -5.431 RESID 143 (T): H 7.663 7.663 8.305 -0.642 RESID 144 (I): N 125.490 125.490 121.179 4.311 RESID 144 (I): HA 4.176 4.176 4.266 -0.090 RESID 144 (I): CA 57.360 57.360 60.204 -2.844 RESID 144 (I): CB 36.030 36.030 40.713 -4.683 RESID 144 (I): H 7.465 7.465 7.547 -0.082 RESID 145 (K): N 125.943 125.943 126.122 -0.179 RESID 145 (K): HA 4.402 4.402 4.476 -0.074 RESID 145 (K): CA 51.420 51.420 55.824 -4.404 RESID 145 (K): CB 29.784 29.784 34.051 -4.267 RESID 145 (K): H 8.266 8.266 8.324 -0.058 RESID 146 (D): N 123.335 123.335 122.700 0.635 RESID 146 (D): HA 3.794 3.794 4.589 -0.795 RESID 146 (D): CA 52.220 52.220 54.721 -2.501 RESID 146 (D): CB 36.573 36.573 41.553 -4.980 RESID 146 (D): H 8.676 8.676 8.463 0.213 RESID 147 (K): N 123.100 123.100 119.983 3.117 RESID 147 (K): H 8.487 8.487 8.088 0.399 RESID 149 (V): N 124.600 124.600 117.047 7.553 RESID 149 (V): HA 4.626 4.626 4.636 -0.010 RESID 149 (V): CB 29.903 29.903 35.563 -5.660 RESID 149 (V): H 9.108 9.108 8.628 0.480 RESID 150 (Q): N 124.500 124.500 123.787 0.713 RESID 150 (Q): CB 26.432 26.432 30.408 -3.976 RESID 150 (Q): H 8.518 8.518 8.605 -0.087 RESID 151 (I): N 128.000 128.000 122.657 5.343 RESID 151 (I): CB 34.305 34.305 41.938 -7.633 RESID 151 (I): H 8.402 8.402 8.422 -0.020 RESID 152 (R): N 127.200 127.200 123.015 4.185 RESID 152 (R): HA 5.146 5.146 4.957 0.189 RESID 152 (R): CA 49.680 49.680 54.205 -4.525 RESID 152 (R): CB 29.767 29.767 33.298 -3.531 RESID 152 (R): H 9.351 9.351 8.525 0.826 RESID 153 (P): HA 5.021 5.021 5.352 -0.331 RESID 153 (P): CA 59.003 59.003 62.117 -3.114 RESID 153 (P): CB 30.357 30.357 33.358 -3.001 RESID 154 (W): N 125.145 125.145 119.868 5.277 RESID 154 (W): HA 5.030 5.030 4.906 0.124 RESID 154 (W): CA 53.310 53.310 55.955 -2.645 RESID 154 (W): CB 29.024 29.024 33.137 -4.113 RESID 154 (W): H 10.691 10.691 7.981 2.710 RESID 155 (N): N 129.000 129.000 120.949 8.051 RESID 155 (N): HA 4.451 4.451 4.427 0.024 RESID 155 (N): CA 49.450 49.450 52.145 -2.695 RESID 155 (N): CB 35.636 35.636 39.062 -3.426 RESID 155 (N): H 8.148 8.148 6.792 1.356 RESID 156 (L): N 124.700 124.700 124.078 0.622 RESID 156 (L): HA 4.121 4.121 4.265 -0.144 RESID 156 (L): CA 54.280 54.280 56.909 -2.629 RESID 156 (L): CB 38.090 38.090 41.432 -3.342 RESID 156 (L): H 8.275 8.275 8.234 0.041 RESID 157 (S): N 113.315 113.315 111.688 1.627 RESID 157 (S): HA 4.210 4.210 4.166 0.044 RESID 157 (S): CA 57.310 57.310 59.841 -2.531 RESID 157 (S): CB 60.121 60.121 63.129 -3.008 RESID 157 (S): H 8.505 8.505 7.986 0.519 RESID 158 (D): N 120.177 120.177 121.374 -1.197 RESID 158 (D): HA 4.830 4.830 4.661 0.169 RESID 158 (D): CA 52.414 52.414 55.514 -3.100 RESID 158 (D): CB 37.319 37.319 40.672 -3.353 RESID 158 (D): H 7.715 7.715 7.365 0.350 RESID 159 (S): N 112.200 112.200 115.350 -3.150 RESID 159 (S): HA 4.420 4.420 4.586 -0.166 RESID 159 (S): CA 57.730 57.730 61.247 -3.517 RESID 159 (S): CB 61.028 61.028 63.768 -2.740 RESID 159 (S): H 7.582 7.582 7.645 -0.063 RESID 160 (D): N 119.564 119.564 119.325 0.239 RESID 160 (D): HA 5.259 5.259 4.608 0.651 RESID 160 (D): CA 51.530 51.530 53.157 -1.627 RESID 160 (D): CB 43.621 43.621 42.101 1.520 RESID 160 (D): H 7.300 7.300 7.466 -0.166 RESID 161 (F): N 121.500 121.500 118.327 3.173 RESID 161 (F): HA 4.569 4.569 4.425 0.144 RESID 161 (F): CB 38.575 38.575 39.261 -0.686 RESID 161 (F): H 8.699 8.699 7.473 1.226 RESID 162 (V): N 129.301 129.301 124.566 4.735 RESID 162 (V): HA 3.832 3.832 3.911 -0.079 RESID 162 (V): CA 58.855 58.855 61.736 -2.881 RESID 162 (V): CB 28.671 28.671 32.763 -4.092 RESID 162 (V): H 8.020 8.020 8.450 -0.430 RESID 163 (M): N 128.410 128.410 126.988 1.422 RESID 163 (M): HA 3.818 3.818 4.671 -0.853 RESID 163 (M): CA 53.767 53.767 56.849 -3.082 RESID 163 (M): CB 31.896 31.896 34.584 -2.688 RESID 163 (M): H 7.214 7.214 8.877 -1.663 RESID 164 (D): N 116.727 116.727 116.834 -0.107 RESID 164 (D): HA 4.582 4.582 4.743 -0.161 RESID 164 (D): CB 38.718 38.718 43.116 -4.398 RESID 164 (D): H 7.721 7.721 7.854 -0.133 RESID 166 (S): N 116.619 116.619 114.818 1.801 RESID 166 (S): HA 4.194 4.194 4.321 -0.127 RESID 166 (S): CA 56.808 56.808 59.743 -2.935 RESID 166 (S): CB 60.731 60.731 63.693 -2.962 RESID 166 (S): H 8.310 8.310 7.933 0.377 RESID 167 (Q): N 121.164 121.164 119.587 1.577 RESID 167 (Q): HA 4.612 4.612 4.762 -0.150 RESID 167 (Q): CB 26.455 26.455 30.010 -3.555 RESID 167 (Q): H 6.936 6.936 7.680 -0.744 RESID 168 (P): HA 4.191 4.191 4.410 -0.220 RESID 168 (P): CA 58.869 58.869 62.477 -3.608 RESID 168 (P): CB 28.862 28.862 32.646 -3.784 RESID 169 (L): N 123.552 123.552 118.266 5.286 RESID 169 (L): HA 3.758 3.758 4.415 -0.657 RESID 169 (L): CA 51.798 51.798 53.404 -1.606 RESID 169 (L): CB 37.603 37.603 41.334 -3.731 RESID 169 (L): H 8.168 8.168 8.212 -0.044 RESID 170 (D): N 125.918 125.918 122.570 3.348 RESID 170 (D): H 8.414 8.414 8.014 0.400 RESID 171 (P): HA 4.082 4.082 4.418 -0.336 RESID 171 (P): CA 62.190 62.190 64.834 -2.644 RESID 171 (P): CB 29.457 29.457 31.864 -2.407 RESID 172 (R): N 114.928 114.928 116.262 -1.334 RESID 172 (R): HA 4.050 4.050 4.186 -0.136 RESID 172 (R): CA 54.401 54.401 57.538 -3.137 RESID 172 (R): CB 26.160 26.160 29.913 -3.753 RESID 172 (R): H 7.914 7.914 8.477 -0.563 RESID 173 (K): N 117.412 117.412 114.327 3.085 RESID 173 (K): HA 3.282 3.282 4.460 -1.178 RESID 173 (K): CA 52.416 52.416 55.500 -3.084 RESID 173 (K): CB 30.367 30.367 35.081 -4.713 RESID 173 (K): H 7.401 7.401 8.145 -0.744 RESID 174 (T): N 116.695 116.695 116.914 -0.219 RESID 174 (T): HA 5.483 5.483 4.635 0.848 RESID 174 (T): CA 58.529 58.529 63.593 -5.064 RESID 174 (T): CB 66.690 66.690 70.117 -3.427 RESID 174 (T): H 6.913 6.913 7.600 -0.687 RESID 175 (I): N 119.419 119.419 121.641 -2.222 RESID 175 (I): HA 5.138 5.138 4.761 0.377 RESID 175 (I): CA 56.590 56.590 60.288 -3.698 RESID 175 (I): CB 36.499 36.499 42.571 -6.072 RESID 175 (I): H 9.448 9.448 9.207 0.241 RESID 176 (F): N 124.147 124.147 125.210 -1.063 RESID 176 (F): HA 4.932 4.932 5.112 -0.180 RESID 176 (F): CA 53.947 53.947 55.511 -1.564 RESID 176 (F): CB 39.305 39.305 42.851 -3.546 RESID 176 (F): H 9.429 9.429 9.398 0.031 RESID 177 (V): N 126.730 126.730 124.867 1.863 RESID 177 (V): HA 4.809 4.809 4.456 0.353 RESID 177 (V): CA 56.758 56.758 60.402 -3.644 RESID 177 (V): CB 29.783 29.783 34.614 -4.831 RESID 177 (V): H 8.108 8.108 8.474 -0.366 RESID 178 (G): N 114.008 114.008 112.944 1.064 RESID 178 (G): CA 41.570 41.570 43.659 -2.089 RESID 178 (G): H 9.031 9.031 8.179 0.852 RESID 179 (G): N 111.427 111.427 111.523 -0.096 RESID 179 (G): CA 43.020 43.020 45.078 -2.058 RESID 179 (G): H 8.126 8.126 8.372 -0.246 RESID 180 (V): N 120.317 120.317 117.054 3.263 RESID 180 (V): HA 3.313 3.313 4.669 -1.356 RESID 180 (V): CA 57.720 57.720 58.828 -1.108 RESID 180 (V): CB 29.608 29.608 32.928 -3.320 RESID 180 (V): H 6.852 6.852 7.620 -0.768 RESID 181 (P): HA 4.234 4.234 4.528 -0.294 RESID 181 (P): CA 59.748 59.748 62.144 -2.396 RESID 182 (R): N 124.337 124.337 117.350 6.987 RESID 182 (R): H 8.691 8.691 8.546 0.145 RESID 183 (P): HA 4.396 4.396 4.609 -0.213 RESID 183 (P): CA 60.670 60.670 62.741 -2.071 RESID 183 (P): CB 28.825 28.825 32.429 -3.604 RESID 184 (L): N 121.200 121.200 112.984 8.216 RESID 184 (L): HA 3.862 3.862 4.122 -0.260 RESID 184 (L): CA 53.230 53.230 55.711 -2.481 RESID 184 (L): CB 40.411 40.411 40.729 -0.318 RESID 184 (L): H 7.450 7.450 8.544 -1.094 RESID 185 (R): N 124.000 124.000 121.612 2.388 RESID 185 (R): HA 4.464 4.464 4.227 0.237 RESID 185 (R): H 8.376 8.376 8.699 -0.323 RESID 186 (A): N 125.906 125.906 121.792 4.114 RESID 186 (A): HA 3.541 3.541 4.031 -0.490 RESID 186 (A): CA 54.006 54.006 53.418 0.588 RESID 186 (A): CB 14.801 14.801 17.706 -2.905 RESID 186 (A): H 8.547 8.547 8.277 0.270 RESID 187 (V): N 116.224 116.224 117.338 -1.114 RESID 187 (V): HA 2.954 2.954 3.534 -0.580 RESID 187 (V): CA 60.592 60.592 65.562 -4.970 RESID 187 (V): CB 27.573 27.573 31.497 -3.924 RESID 187 (V): H 8.699 8.699 8.028 0.671 RESID 188 (E): N 120.948 120.948 118.113 2.835 RESID 188 (E): HA 3.587 3.587 4.081 -0.494 RESID 188 (E): CA 55.458 55.458 59.618 -4.160 RESID 188 (E): CB 26.318 26.318 29.563 -3.245 RESID 188 (E): H 6.125 6.125 8.783 -2.658 RESID 189 (L): N 119.955 119.955 116.316 3.639 RESID 189 (L): HA 3.699 3.699 4.500 -0.801 RESID 189 (L): CA 54.909 54.909 57.128 -2.219 RESID 189 (L): CB 38.017 38.017 41.109 -3.092 RESID 189 (L): H 7.536 7.536 7.410 0.126 RESID 190 (A): N 118.791 118.791 123.050 -4.259 RESID 190 (A): HA 3.565 3.565 4.279 -0.714 RESID 190 (A): CA 52.506 52.506 55.007 -2.501 RESID 190 (A): CB 15.577 15.577 18.601 -3.024 RESID 190 (A): H 8.121 8.121 7.985 0.136 RESID 191 (M): N 116.393 116.393 116.134 0.259 RESID 191 (M): HA 3.875 3.875 4.284 -0.409 RESID 191 (M): CA 55.763 55.763 57.679 -1.916 RESID 191 (M): CB 29.141 29.141 32.641 -3.499 RESID 191 (M): H 7.827 7.827 7.944 -0.117 RESID 192 (I): N 121.222 121.222 116.594 4.628 RESID 192 (I): HA 3.548 3.548 3.831 -0.283 RESID 192 (I): CA 62.245 62.245 64.171 -1.926 RESID 192 (I): CB 36.148 36.148 37.561 -1.413 RESID 192 (I): H 8.189 8.189 7.465 0.724 RESID 193 (M): N 116.171 116.171 117.115 -0.944 RESID 193 (M): HA 4.331 4.331 4.245 0.086 RESID 193 (M): CA 54.085 54.085 56.458 -2.373 RESID 193 (M): CB 28.849 28.849 30.911 -2.062 RESID 193 (M): H 7.632 7.632 7.615 0.017 RESID 194 (D): N 122.971 122.971 116.649 6.322 RESID 194 (D): HA 4.231 4.231 5.002 -0.771 RESID 194 (D): CA 55.322 55.322 54.368 0.953 RESID 194 (D): CB 40.060 40.060 41.475 -1.415 RESID 194 (D): H 8.802 8.802 7.597 1.205 RESID 195 (R): N 119.387 119.387 118.907 0.480 RESID 195 (R): HA 3.933 3.933 4.373 -0.440 RESID 195 (R): CA 55.770 55.770 57.085 -1.315 RESID 195 (R): CB 27.078 27.078 30.881 -3.803 RESID 195 (R): H 7.796 7.796 8.028 -0.232 RESID 196 (L): N 118.014 118.014 116.061 1.953 RESID 196 (L): HA 3.764 3.764 4.440 -0.676 RESID 196 (L): CA 54.450 54.450 55.465 -1.015 RESID 196 (L): CB 39.829 39.829 42.487 -2.658 RESID 196 (L): H 7.176 7.176 7.723 -0.547 RESID 197 (Y): N 115.117 115.117 118.061 -2.944 RESID 197 (Y): HA 4.784 4.784 4.845 -0.061 RESID 197 (Y): CA 55.120 55.120 57.887 -2.767 RESID 197 (Y): CB 39.360 39.360 41.358 -1.998 RESID 197 (Y): H 7.941 7.941 7.911 0.030 RESID 198 (G): N 111.692 111.692 105.297 6.395 RESID 198 (G): CA 41.330 41.330 45.903 -4.573 RESID 198 (G): H 8.070 8.070 7.424 0.646 RESID 199 (G): N 100.236 100.236 107.554 -7.318 RESID 199 (G): CA 44.419 44.419 44.188 0.230 RESID 199 (G): H 7.755 7.755 8.589 -0.834 RESID 200 (V): N 122.179 122.179 117.629 4.550 RESID 200 (V): HA 3.694 3.694 4.159 -0.465 RESID 200 (V): CA 61.621 61.621 61.217 0.404 RESID 200 (V): CB 29.141 29.141 35.662 -6.521 RESID 200 (V): H 8.087 8.087 8.122 -0.035 RESID 201 (C): N 121.071 121.071 126.265 -5.194 RESID 201 (C): HA 4.943 4.943 4.910 0.032 RESID 201 (C): CA 53.821 53.821 58.176 -4.356 RESID 201 (C): CB 26.777 26.777 30.373 -3.596 RESID 201 (C): H 9.177 9.177 9.009 0.168 RESID 202 (Y): N 127.927 127.927 121.183 6.744 RESID 202 (Y): HA 5.190 5.190 4.896 0.294 RESID 202 (Y): CA 54.430 54.430 57.038 -2.608 RESID 202 (Y): CB 39.657 39.657 41.239 -1.582 RESID 202 (Y): H 7.748 7.748 7.696 0.052 RESID 203 (A): N 128.633 128.633 127.534 1.099 RESID 203 (A): HA 4.668 4.668 4.865 -0.197 RESID 203 (A): CA 47.838 47.838 50.932 -3.094 RESID 203 (A): CB 20.030 20.030 22.020 -1.990 RESID 203 (A): H 8.135 8.135 7.770 0.365 RESID 204 (G): N 107.366 107.366 105.101 2.265 RESID 204 (G): CA 41.300 41.300 45.503 -4.203 RESID 204 (G): H 8.798 8.798 8.290 0.508 RESID 205 (I): N 122.700 122.700 120.432 2.268 RESID 205 (I): CB 36.207 36.207 38.744 -2.537 RESID 205 (I): H 8.882 8.882 8.410 0.472 RESID 206 (D): N 129.550 129.550 126.405 3.145 RESID 206 (D): HA 4.524 4.524 4.600 -0.076 RESID 206 (D): CA 51.810 51.810 54.756 -2.946 RESID 206 (D): CB 37.485 37.485 42.394 -4.909 RESID 206 (D): H 8.765 8.765 8.658 0.107 RESID 207 (T): N 113.305 113.305 114.557 -1.252 RESID 207 (T): HA 4.678 4.678 4.430 0.248 RESID 207 (T): CB 69.251 69.251 71.707 -2.456 RESID 207 (T): H 8.111 8.111 8.053 0.058 RESID 208 (D): N 123.334 123.334 122.067 1.267 RESID 208 (D): HA 4.710 4.710 4.936 -0.226 RESID 208 (D): CA 49.620 49.620 51.695 -2.075 RESID 208 (D): CB 39.160 39.160 42.704 -3.544 RESID 208 (D): H 8.576 8.576 8.628 -0.052 RESID 210 (E): N 118.451 118.451 118.879 -0.428 RESID 210 (E): HA 4.204 4.204 4.152 0.052 RESID 210 (E): CA 55.334 55.334 58.413 -3.079 RESID 210 (E): CB 27.248 27.248 30.064 -2.816 RESID 210 (E): H 7.798 7.798 8.314 -0.516 RESID 211 (L): N 119.247 119.247 110.884 8.363 RESID 211 (L): HA 4.332 4.332 4.813 -0.481 RESID 211 (L): CA 51.248 51.248 53.805 -2.557 RESID 211 (L): H 9.677 9.677 7.504 2.173 RESID 212 (K): N 120.800 120.800 116.379 4.421 RESID 212 (K): HA 4.019 4.019 4.037 -0.018 RESID 212 (K): CA 53.652 53.652 57.470 -3.818 RESID 212 (K): H 8.105 8.105 8.571 -0.466 RESID 213 (Y): N 118.900 118.900 118.807 0.093 RESID 213 (Y): H 7.305 7.305 7.423 -0.118 RESID 215 (K): N 119.800 119.800 121.072 -1.272 RESID 215 (K): HA 4.299 4.299 4.503 -0.204 RESID 215 (K): CA 52.560 52.560 54.666 -2.106 RESID 215 (K): H 8.364 8.364 7.842 0.522 RESID 216 (G): N 109.618 109.618 107.289 2.329 RESID 216 (G): CA 42.820 42.820 45.245 -2.425 RESID 216 (G): H 8.190 8.190 8.585 -0.395 RESID 217 (A): N 121.816 121.816 119.915 1.901 RESID 217 (A): HA 4.922 4.922 4.837 0.085 RESID 217 (A): H 7.476 7.476 7.548 -0.072 RESID 218 (G): N 107.137 107.137 105.945 1.192 RESID 218 (G): CA 42.437 42.437 45.288 -2.851 RESID 218 (G): H 8.489 8.489 8.366 0.123 RESID 219 (R): N 119.609 119.609 116.340 3.269 RESID 219 (R): HA 5.478 5.478 5.175 0.303 RESID 219 (R): CA 51.409 51.409 55.074 -3.665 RESID 219 (R): CB 32.440 32.440 34.304 -1.864 RESID 219 (R): H 9.024 9.024 8.944 0.080 RESID 220 (V): N 119.200 119.200 118.666 0.534 RESID 220 (V): HA 4.502 4.502 4.777 -0.275 RESID 220 (V): CA 57.918 57.918 60.806 -2.888 RESID 220 (V): H 8.156 8.156 8.711 -0.555 RESID 221 (A): N 130.527 130.527 126.176 4.351 RESID 221 (A): HA 5.161 5.161 5.110 0.051 RESID 221 (A): CA 47.750 47.750 51.609 -3.859 RESID 221 (A): CB 19.901 19.901 21.126 -1.225 RESID 221 (A): H 9.078 9.078 9.150 -0.072 RESID 222 (F): N 121.051 121.051 119.262 1.789 RESID 222 (F): HA 5.479 5.479 5.106 0.373 RESID 222 (F): CA 53.880 53.880 54.946 -1.066 RESID 222 (F): CB 40.178 40.178 38.739 1.439 RESID 222 (F): H 8.490 8.490 8.756 -0.266 RESID 223 (S): N 114.321 114.321 118.821 -4.500 RESID 223 (S): HA 4.476 4.476 3.585 0.891 RESID 223 (S): CA 54.827 54.827 57.700 -2.873 RESID 223 (S): CB 61.726 61.726 61.413 0.313 RESID 223 (S): H 10.068 10.068 8.002 2.066 RESID 224 (N): N 117.366 117.366 121.969 -4.603 RESID 224 (N): HA 4.953 4.953 4.890 0.063 RESID 224 (N): CA 49.240 49.240 53.260 -4.020 RESID 224 (N): H 7.305 7.305 8.436 -1.131 RESID 226 (Q): N 119.965 119.965 120.924 -0.959 RESID 226 (Q): HA 3.862 3.862 3.956 -0.094 RESID 226 (Q): CA 57.061 57.061 58.207 -1.146 RESID 226 (Q): CB 24.752 24.752 28.425 -3.673 RESID 226 (Q): H 8.208 8.208 8.798 -0.590 RESID 227 (S): N 120.310 120.310 113.945 6.365 RESID 227 (S): HA 3.903 3.903 4.315 -0.412 RESID 227 (S): CA 60.013 60.013 60.720 -0.707 RESID 227 (S): CB 60.731 60.731 63.003 -2.272 RESID 227 (S): H 8.440 8.440 8.249 0.191 RESID 228 (Y): N 119.894 119.894 120.693 -0.799 RESID 228 (Y): HA 2.977 2.977 4.043 -1.066 RESID 228 (Y): CA 57.780 57.780 59.865 -2.085 RESID 228 (Y): CB 35.028 35.028 37.956 -2.928 RESID 228 (Y): H 6.301 6.301 7.592 -1.291 RESID 229 (I): N 118.643 118.643 119.713 -1.070 RESID 229 (I): HA 3.204 3.204 3.092 0.112 RESID 229 (I): CA 59.746 59.746 62.338 -2.592 RESID 229 (I): CB 33.988 33.988 36.026 -2.038 RESID 229 (I): H 8.218 8.218 6.957 1.261 RESID 230 (A): N 125.700 125.700 121.598 4.102 RESID 230 (A): HA 3.739 3.739 3.866 -0.128 RESID 230 (A): H 7.749 7.749 7.804 -0.055 RESID 231 (A): N 121.943 121.943 118.851 3.092 RESID 231 (A): HA 2.786 2.786 4.104 -1.318 RESID 231 (A): CA 51.540 51.540 53.659 -2.119 RESID 231 (A): CB 15.400 15.400 19.722 -4.322 RESID 231 (A): H 6.989 6.989 7.211 -0.222 RESID 232 (I): N 111.341 111.341 117.198 -5.857 RESID 232 (I): HA 3.501 3.501 3.940 -0.439 RESID 232 (I): CA 59.987 59.987 62.630 -2.643 RESID 232 (I): CB 34.285 34.285 38.723 -4.438 RESID 232 (I): H 7.514 7.514 7.874 -0.360 RESID 233 (S): N 117.067 117.067 114.683 2.384 RESID 233 (S): HA 4.007 4.007 4.390 -0.383 RESID 233 (S): CA 57.955 57.955 59.532 -1.577 RESID 233 (S): CB 60.090 60.090 63.605 -3.514 RESID 233 (S): H 7.786 7.786 7.436 0.350 RESID 234 (A): N 125.212 125.212 124.210 1.002 RESID 234 (A): HA 4.218 4.218 4.439 -0.221 RESID 234 (A): CA 50.332 50.332 51.141 -0.809 RESID 234 (A): CB 16.181 16.181 17.090 -0.909 RESID 234 (A): H 7.058 7.058 7.158 -0.100 RESID 235 (R): N 115.145 115.145 119.153 -4.008 RESID 235 (R): HA 3.657 3.657 4.043 -0.386 RESID 235 (R): CA 57.898 57.898 57.617 0.281 RESID 235 (R): CB 26.803 26.803 30.411 -3.608 RESID 235 (R): H 7.294 7.294 7.342 -0.048 RESID 236 (F): N 117.855 117.855 115.817 2.038 RESID 236 (F): HA 5.560 5.560 4.855 0.705 RESID 236 (F): CA 53.134 53.134 57.342 -4.208 RESID 236 (F): CB 38.926 38.926 40.721 -1.795 RESID 236 (F): H 8.324 8.324 7.526 0.799 RESID 237 (V): N 121.353 121.353 122.435 -1.082 RESID 237 (V): HA 4.219 4.219 4.348 -0.129 RESID 237 (V): CA 57.420 57.420 60.885 -3.465 RESID 237 (V): CB 32.989 32.989 35.858 -2.869 RESID 237 (V): H 8.651 8.651 8.222 0.429 RESID 238 (Q): N 127.520 127.520 121.072 6.448 RESID 238 (Q): HA 4.313 4.313 4.963 -0.650 RESID 238 (Q): CA 51.860 51.860 55.205 -3.345 RESID 238 (Q): CB 25.171 25.171 29.674 -4.503 RESID 238 (Q): H 8.521 8.521 8.441 0.080 RESID 239 (L): N 129.257 129.257 124.056 5.201 RESID 239 (L): HA 4.196 4.196 4.561 -0.365 RESID 239 (L): CA 51.580 51.580 54.493 -2.913 RESID 239 (L): CB 39.241 39.241 43.222 -3.981 RESID 239 (L): H 8.990 8.990 8.631 0.359 RESID 240 (Q): N 123.621 123.621 115.544 8.077 RESID 240 (Q): HA 5.048 5.048 3.963 1.085 RESID 240 (Q): CA 51.548 51.548 57.069 -5.521 RESID 240 (Q): CB 27.620 27.620 26.325 1.295 RESID 240 (Q): H 7.821 7.821 7.714 0.107 RESID 241 (H): N 125.123 125.123 111.855 13.268 RESID 241 (H): HA 4.385 4.385 4.820 -0.435 RESID 241 (H): CA 53.950 53.950 53.612 0.338 RESID 241 (H): CB 29.706 29.706 32.160 -2.454 RESID 241 (H): H 8.327 8.327 7.744 0.583 RESID 244 (I): N 122.800 122.800 120.696 2.104 RESID 244 (I): HA 3.813 3.813 4.424 -0.611 RESID 244 (I): CA 58.200 58.200 60.042 -1.842 RESID 244 (I): CB 35.039 35.039 40.749 -5.710 RESID 244 (I): H 8.075 8.075 7.573 0.502 RESID 245 (D): N 129.002 129.002 122.267 6.735 RESID 245 (D): HA 5.132 5.132 4.816 0.316 RESID 245 (D): CA 50.628 50.628 56.422 -5.794 RESID 245 (D): CB 38.310 38.310 42.072 -3.762 RESID 245 (D): H 8.231 8.231 8.572 -0.341 RESID 246 (K): N 125.106 125.106 117.588 7.518 RESID 246 (K): HA 4.475 4.475 4.809 -0.334 RESID 246 (K): CA 51.812 51.812 56.217 -4.404 RESID 246 (K): CB 33.996 33.996 33.490 0.506 RESID 246 (K): H 8.498 8.498 7.876 0.622 RESID 247 (R): N 128.309 128.309 121.264 7.045 RESID 247 (R): HA 4.716 4.716 4.660 0.056 RESID 247 (R): CA 53.080 53.080 55.876 -2.796 RESID 247 (R): CB 28.187 28.187 30.600 -2.413 RESID 247 (R): H 8.446 8.446 7.845 0.601 RESID 248 (V): N 121.880 121.880 119.922 1.958 RESID 248 (V): HA 4.810 4.810 4.701 0.109 RESID 248 (V): CA 56.320 56.320 59.848 -3.528 RESID 248 (V): CB 30.494 30.494 35.223 -4.729 RESID 248 (V): H 9.013 9.013 8.468 0.545 RESID 249 (E): N 122.036 122.036 120.274 1.762 RESID 249 (E): HA 4.421 4.421 4.552 -0.131 RESID 249 (E): CA 51.500 51.500 55.221 -3.721 RESID 249 (E): CB 29.500 29.500 33.815 -4.315 RESID 249 (E): H 8.071 8.071 8.040 0.031 RESID 250 (V): N 124.823 124.823 123.096 1.727 RESID 250 (V): HA 5.013 5.013 4.970 0.043 RESID 250 (V): CA 57.420 57.420 59.972 -2.552 RESID 250 (V): CB 31.083 31.083 33.793 -2.710 RESID 250 (V): H 8.864 8.864 8.359 0.505 RESID 251 (K): N 124.108 124.108 123.768 0.340 RESID 251 (K): HA 4.856 4.856 4.913 -0.057 RESID 251 (K): CA 50.475 50.475 53.675 -3.200 RESID 251 (K): CB 31.807 31.807 33.610 -1.803 RESID 251 (K): H 8.793 8.793 8.328 0.465 RESID 253 (Y): N 125.100 125.100 123.103 1.997 RESID 253 (Y): HA 4.292 4.292 4.447 -0.155 RESID 253 (Y): CA 56.520 56.520 59.310 -2.790 RESID 253 (Y): CB 36.872 36.872 40.360 -3.488 RESID 253 (Y): H 8.458 8.458 8.390 0.068 N HA C CA CB H RESID 58 (E): 2.057 ----- ----- ----- ----- -0.388 RESID 59 (R): 7.201 ----- ----- ----- ----- 0.003 RESID 60 (V): 3.135 -0.388 ----- -2.942 -4.611 -0.250 RESID 61 (E): 1.698 -0.673 ----- -2.797 -4.835 -0.229 RESID 62 (R): 1.166 -0.317 ----- -3.584 -2.076 -0.022 RESID 63 (Y): 1.277 0.138 ----- -2.847 -1.465 -0.032 RESID 64 (S): -3.935 ----- ----- ----- ----- 0.140 RESID 65 (R): 2.887 -0.072 ----- -0.063 ----- 0.184 RESID 66 (K): -1.361 1.045 ----- -4.907 ----- 0.920 RESID 67 (V): -0.157 -0.553 ----- -2.505 -0.821 0.479 RESID 68 (F): -1.451 ----- ----- ----- -4.561 -1.544 RESID 69 (V): 5.983 0.434 ----- -4.149 -4.697 0.186 RESID 70 (G): 0.633 ----- ----- -4.492 ----- 0.799 RESID 71 (G): -0.080 ----- ----- -1.137 ----- -0.028 RESID 72 (L): -2.759 -0.076 ----- -3.671 -3.445 1.232 RESID 74 (P): ----- -0.038 ----- -2.615 ----- ----- RESID 75 (D): -1.136 0.235 ----- -5.561 -3.220 -0.143 RESID 76 (I): -0.182 0.762 ----- -4.504 ----- -0.539 RESID 77 (D): 0.437 -0.031 ----- -3.730 -4.666 0.093 RESID 78 (E): -2.690 -0.507 ----- -2.438 -2.290 -0.575 RESID 79 (D): 3.191 -0.204 ----- ----- ----- 0.448 RESID 80 (E): 2.969 -0.012 ----- -3.268 -2.732 0.412 RESID 81 (I): 3.695 -0.383 ----- 0.052 -2.598 0.902 RESID 82 (T): -0.395 -0.554 ----- -1.444 -3.231 0.671 RESID 83 (A): 0.540 -0.467 ----- -1.461 -2.960 0.778 RESID 84 (S): -1.525 -0.082 ----- -2.560 -2.799 0.293 RESID 85 (F): -3.656 0.544 ----- -2.985 ----- -0.084 RESID 86 (R): 5.295 ----- ----- ----- ----- 0.227 RESID 87 (R): 3.663 ----- ----- ----- ----- -0.214 RESID 88 (F): 0.527 0.108 ----- -1.396 -3.132 -0.637 RESID 89 (G): 4.043 ----- ----- ----- ----- -0.303 RESID 90 (P): ----- -0.346 ----- -2.775 -3.244 ----- RESID 91 (L): -0.362 -0.154 ----- -0.666 -5.078 -0.297 RESID 92 (I): -2.559 -0.225 ----- -3.515 -2.936 -1.303 RESID 93 (V): 3.012 -0.084 ----- ----- ----- 0.296 RESID 94 (D): 5.084 0.067 ----- ----- -0.824 1.030 RESID 95 (W): -5.634 -0.503 ----- ----- ----- -0.409 RESID 98 (K): 1.587 ----- ----- ----- ----- -0.493 RESID 100 (E): -2.337 ----- ----- ----- ----- -0.277 RESID 105 (F): -0.420 ----- ----- ----- ----- 0.343 RESID 108 (K): 0.179 ----- ----- ----- ----- 0.941 RESID 109 (G): -1.124 ----- ----- -2.000 ----- -1.527 RESID 110 (Y): -4.270 0.354 ----- -3.581 -0.300 -0.819 RESID 111 (A): -2.891 -0.607 ----- -4.136 -3.534 -0.009 RESID 112 (F): -3.025 ----- ----- ----- ----- 0.743 RESID 113 (L): 2.997 -0.923 ----- -5.011 -8.280 0.212 RESID 114 (L): 10.144 -0.061 ----- -2.846 -7.600 -0.093 RESID 115 (F): 12.359 ----- ----- ----- ----- 1.026 RESID 116 (Q): 3.803 -0.360 ----- ----- ----- -0.466 RESID 117 (D): -1.523 0.075 ----- ----- ----- 0.463 RESID 118 (E): 0.877 -0.522 ----- ----- ----- 0.285 RESID 119 (S): 1.767 ----- ----- ----- ----- 0.608 RESID 120 (S): 3.836 -0.344 ----- -0.771 -2.109 -0.157 RESID 121 (V): -1.752 -1.297 ----- -3.705 -4.095 -0.045 RESID 122 (Q): -1.161 -0.465 ----- ----- ----- -0.989 RESID 123 (A): -2.247 -0.133 ----- ----- ----- -0.399 RESID 124 (L): 3.192 -1.424 ----- -2.507 -3.541 -0.419 RESID 125 (I): 4.559 -0.333 ----- -2.016 ----- 0.566 RESID 126 (D): -0.116 -0.243 ----- -1.708 -3.753 0.426 RESID 127 (A): 0.101 -0.041 ----- -3.083 -1.169 -0.034 RESID 128 (C): 1.533 -0.157 ----- 1.229 -4.017 0.099 RESID 129 (I): 0.782 0.135 ----- -5.643 -1.692 0.627 RESID 130 (E): 3.797 0.451 ----- -2.925 -4.168 -0.040 RESID 131 (E): 8.319 -0.063 ----- -2.115 -2.991 0.645 RESID 133 (G): 0.273 ----- ----- -2.628 ----- 0.600 RESID 134 (K): 6.150 -0.136 ----- -3.567 -0.341 0.568 RESID 135 (L): 2.275 ----- ----- ----- ----- -0.113 RESID 136 (Y): 0.289 0.341 ----- -3.628 -3.068 0.118 RESID 137 (L): 3.553 -0.176 ----- -2.301 -3.461 -0.649 RESID 138 (C): 0.426 0.203 ----- -1.572 -1.621 -0.794 RESID 139 (V): 2.788 0.351 ----- -6.112 0.573 0.684 RESID 140 (S): 4.399 0.577 ----- -2.889 0.816 0.053 RESID 141 (S): 7.056 ----- ----- ----- ----- 1.345 RESID 142 (P): ----- -0.394 ----- -1.010 -3.126 ----- RESID 143 (T): -5.431 ----- ----- ----- ----- -0.642 RESID 144 (I): 4.311 -0.090 ----- -2.844 -4.683 -0.082 RESID 145 (K): -0.179 -0.074 ----- -4.404 -4.267 -0.058 RESID 146 (D): 0.635 -0.795 ----- -2.501 -4.980 0.213 RESID 147 (K): 3.117 ----- ----- ----- ----- 0.399 RESID 149 (V): 7.553 -0.010 ----- ----- -5.660 0.480 RESID 150 (Q): 0.713 ----- ----- ----- -3.976 -0.087 RESID 151 (I): 5.343 ----- ----- ----- -7.633 -0.020 RESID 152 (R): 4.185 0.189 ----- -4.525 -3.531 0.826 RESID 153 (P): ----- -0.331 ----- -3.114 -3.001 ----- RESID 154 (W): 5.277 0.124 ----- -2.645 -4.113 2.710 RESID 155 (N): 8.051 0.024 ----- -2.695 -3.426 1.356 RESID 156 (L): 0.622 -0.144 ----- -2.629 -3.342 0.041 RESID 157 (S): 1.627 0.044 ----- -2.531 -3.008 0.519 RESID 158 (D): -1.197 0.169 ----- -3.100 -3.353 0.350 RESID 159 (S): -3.150 -0.166 ----- -3.517 -2.740 -0.063 RESID 160 (D): 0.239 0.651 ----- -1.627 1.520 -0.166 RESID 161 (F): 3.173 0.144 ----- ----- -0.686 1.226 RESID 162 (V): 4.735 -0.079 ----- -2.881 -4.092 -0.430 RESID 163 (M): 1.422 -0.853 ----- -3.082 -2.688 -1.663 RESID 164 (D): -0.107 -0.161 ----- ----- -4.398 -0.133 RESID 166 (S): 1.801 -0.127 ----- -2.935 -2.962 0.377 RESID 167 (Q): 1.577 -0.150 ----- ----- -3.555 -0.744 RESID 168 (P): ----- -0.220 ----- -3.608 -3.784 ----- RESID 169 (L): 5.286 -0.657 ----- -1.606 -3.731 -0.044 RESID 170 (D): 3.348 ----- ----- ----- ----- 0.400 RESID 171 (P): ----- -0.336 ----- -2.644 -2.407 ----- RESID 172 (R): -1.334 -0.136 ----- -3.137 -3.753 -0.563 RESID 173 (K): 3.085 -1.178 ----- -3.084 -4.713 -0.744 RESID 174 (T): -0.219 0.848 ----- -5.064 -3.427 -0.687 RESID 175 (I): -2.222 0.377 ----- -3.698 -6.072 0.241 RESID 176 (F): -1.063 -0.180 ----- -1.564 -3.546 0.031 RESID 177 (V): 1.863 0.353 ----- -3.644 -4.831 -0.366 RESID 178 (G): 1.064 ----- ----- -2.089 ----- 0.852 RESID 179 (G): -0.096 ----- ----- -2.058 ----- -0.246 RESID 180 (V): 3.263 -1.356 ----- -1.108 -3.320 -0.768 RESID 181 (P): ----- -0.294 ----- -2.396 ----- ----- RESID 182 (R): 6.987 ----- ----- ----- ----- 0.145 RESID 183 (P): ----- -0.213 ----- -2.071 -3.604 ----- RESID 184 (L): 8.216 -0.260 ----- -2.481 -0.318 -1.094 RESID 185 (R): 2.388 0.237 ----- ----- ----- -0.323 RESID 186 (A): 4.114 -0.490 ----- 0.588 -2.905 0.270 RESID 187 (V): -1.114 -0.580 ----- -4.970 -3.924 0.671 RESID 188 (E): 2.835 -0.494 ----- -4.160 -3.245 -2.658 RESID 189 (L): 3.639 -0.801 ----- -2.219 -3.092 0.126 RESID 190 (A): -4.259 -0.714 ----- -2.501 -3.024 0.136 RESID 191 (M): 0.259 -0.409 ----- -1.916 -3.499 -0.117 RESID 192 (I): 4.628 -0.283 ----- -1.926 -1.413 0.724 RESID 193 (M): -0.944 0.086 ----- -2.373 -2.062 0.017 RESID 194 (D): 6.322 -0.771 ----- 0.953 -1.415 1.205 RESID 195 (R): 0.480 -0.440 ----- -1.315 -3.803 -0.232 RESID 196 (L): 1.953 -0.676 ----- -1.015 -2.658 -0.547 RESID 197 (Y): -2.944 -0.061 ----- -2.767 -1.998 0.030 RESID 198 (G): 6.395 ----- ----- -4.573 ----- 0.646 RESID 199 (G): -7.318 ----- ----- 0.230 ----- -0.834 RESID 200 (V): 4.550 -0.465 ----- 0.404 -6.521 -0.035 RESID 201 (C): -5.194 0.032 ----- -4.356 -3.596 0.168 RESID 202 (Y): 6.744 0.294 ----- -2.608 -1.582 0.052 RESID 203 (A): 1.099 -0.197 ----- -3.094 -1.990 0.365 RESID 204 (G): 2.265 ----- ----- -4.203 ----- 0.508 RESID 205 (I): 2.268 ----- ----- ----- -2.537 0.472 RESID 206 (D): 3.145 -0.076 ----- -2.946 -4.909 0.107 RESID 207 (T): -1.252 0.248 ----- ----- -2.456 0.058 RESID 208 (D): 1.267 -0.226 ----- -2.075 -3.544 -0.052 RESID 210 (E): -0.428 0.052 ----- -3.079 -2.816 -0.516 RESID 211 (L): 8.363 -0.481 ----- -2.557 ----- 2.173 RESID 212 (K): 4.421 -0.018 ----- -3.818 ----- -0.466 RESID 213 (Y): 0.093 ----- ----- ----- ----- -0.118 RESID 215 (K): -1.272 -0.204 ----- -2.106 ----- 0.522 RESID 216 (G): 2.329 ----- ----- -2.425 ----- -0.395 RESID 217 (A): 1.901 0.085 ----- ----- ----- -0.072 RESID 218 (G): 1.192 ----- ----- -2.851 ----- 0.123 RESID 219 (R): 3.269 0.303 ----- -3.665 -1.864 0.080 RESID 220 (V): 0.534 -0.275 ----- -2.888 ----- -0.555 RESID 221 (A): 4.351 0.051 ----- -3.859 -1.225 -0.072 RESID 222 (F): 1.789 0.373 ----- -1.066 1.439 -0.266 RESID 223 (S): -4.500 0.891 ----- -2.873 0.313 2.066 RESID 224 (N): -4.603 0.063 ----- -4.020 ----- -1.131 RESID 226 (Q): -0.959 -0.094 ----- -1.146 -3.673 -0.590 RESID 227 (S): 6.365 -0.412 ----- -0.707 -2.272 0.191 RESID 228 (Y): -0.799 -1.066 ----- -2.085 -2.928 -1.291 RESID 229 (I): -1.070 0.112 ----- -2.592 -2.038 1.261 RESID 230 (A): 4.102 -0.128 ----- ----- ----- -0.055 RESID 231 (A): 3.092 -1.318 ----- -2.119 -4.322 -0.222 RESID 232 (I): -5.857 -0.439 ----- -2.643 -4.438 -0.360 RESID 233 (S): 2.384 -0.383 ----- -1.577 -3.514 0.350 RESID 234 (A): 1.002 -0.221 ----- -0.809 -0.909 -0.100 RESID 235 (R): -4.008 -0.386 ----- 0.281 -3.608 -0.048 RESID 236 (F): 2.038 0.705 ----- -4.208 -1.795 0.799 RESID 237 (V): -1.082 -0.129 ----- -3.465 -2.869 0.429 RESID 238 (Q): 6.448 -0.650 ----- -3.345 -4.503 0.080 RESID 239 (L): 5.201 -0.365 ----- -2.913 -3.981 0.359 RESID 240 (Q): 8.077 1.085 ----- -5.521 1.295 0.107 RESID 241 (H): 13.268 -0.435 ----- 0.338 -2.454 0.583 RESID 244 (I): 2.104 -0.611 ----- -1.842 -5.710 0.502 RESID 245 (D): 6.735 0.316 ----- -5.794 -3.762 -0.341 RESID 246 (K): 7.518 -0.334 ----- -4.404 0.506 0.622 RESID 247 (R): 7.045 0.056 ----- -2.796 -2.413 0.601 RESID 248 (V): 1.958 0.109 ----- -3.528 -4.729 0.545 RESID 249 (E): 1.762 -0.131 ----- -3.721 -4.315 0.031 RESID 250 (V): 1.727 0.043 ----- -2.552 -2.710 0.505 RESID 251 (K): 0.340 -0.057 ----- -3.200 -1.803 0.465 RESID 253 (Y): 1.997 -0.155 ----- -2.790 -3.488 0.068 DATA CS_STAT_INFO N RMS: 3.902 ppm Count: 169 Average Difference: -1.701 +/- 3.523 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 164 Average Difference: 0.172 +/- 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: 3.035 ppm Count: 136 Average Difference: 2.698 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 3.498 ppm Count: 124 Average Difference: 3.061 +/- 1.701 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 169 Average Difference: -0.079 +/- 0.674 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 38.471 -3.111 RESID 58 (E): N 121.271 121.271 119.647 1.624 RESID 58 (E): H 8.290 8.290 8.141 0.149 RESID 59 (R): N 123.406 123.406 123.705 -0.299 RESID 59 (R): H 8.218 8.218 8.601 -0.383 RESID 60 (V): N 124.100 124.100 122.859 1.241 RESID 60 (V): HA 3.993 3.993 4.395 -0.402 RESID 60 (V): CA 58.790 58.790 60.951 -2.161 RESID 60 (V): CB 29.699 29.699 34.663 -4.964 RESID 60 (V): H 8.076 8.076 8.394 -0.318 RESID 61 (E): N 125.900 125.900 124.424 1.476 RESID 61 (E): HA 4.107 4.107 4.131 -0.024 RESID 61 (E): CA 53.580 53.580 57.038 -3.458 RESID 61 (E): CB 27.290 27.290 29.690 -2.400 RESID 61 (E): H 8.305 8.305 8.436 -0.131 RESID 62 (R): N 123.400 123.400 119.866 3.534 RESID 62 (R): HA 4.225 4.225 4.587 -0.362 RESID 62 (R): CA 52.600 52.600 53.169 -0.569 RESID 62 (R): CB 30.054 30.054 32.589 -2.535 RESID 62 (R): H 8.794 8.794 7.665 1.129 RESID 63 (Y): N 120.324 120.324 116.508 3.816 RESID 63 (Y): HA 5.524 5.524 5.229 0.295 RESID 63 (Y): CA 53.450 53.450 56.332 -2.882 RESID 63 (Y): CB 39.989 39.989 41.567 -1.578 RESID 63 (Y): H 8.714 8.714 8.474 0.240 RESID 64 (S): N 111.734 111.734 115.759 -4.025 RESID 64 (S): H 8.518 8.518 8.990 -0.472 RESID 65 (R): N 126.831 126.831 125.681 1.150 RESID 65 (R): HA 4.075 4.075 4.313 -0.238 RESID 65 (R): CA 55.910 55.910 57.080 -1.170 RESID 65 (R): H 8.835 8.835 9.043 -0.208 RESID 66 (K): N 121.273 121.273 121.515 -0.242 RESID 66 (K): HA 5.162 5.162 4.353 0.809 RESID 66 (K): CA 51.730 51.730 56.818 -5.088 RESID 66 (K): H 8.170 8.170 7.270 0.900 RESID 67 (V): N 127.500 127.500 124.814 2.686 RESID 67 (V): HA 4.258 4.258 4.676 -0.418 RESID 67 (V): CA 58.100 58.100 60.912 -2.812 RESID 67 (V): CB 33.200 33.200 34.152 -0.952 RESID 67 (V): H 9.276 9.276 8.790 0.486 RESID 68 (F): N 128.235 128.235 130.032 -1.797 RESID 68 (F): CB 37.065 37.065 41.587 -4.522 RESID 68 (F): H 7.362 7.362 9.065 -1.703 RESID 69 (V): N 127.600 127.600 121.164 6.436 RESID 69 (V): HA 5.073 5.073 4.901 0.172 RESID 69 (V): CA 55.842 55.842 60.272 -4.430 RESID 69 (V): CB 30.605 30.605 35.589 -4.984 RESID 69 (V): H 8.008 8.008 7.939 0.069 RESID 70 (G): N 110.749 110.749 109.479 1.270 RESID 70 (G): CA 41.222 41.222 46.206 -4.984 RESID 70 (G): H 8.728 8.728 8.206 0.522 RESID 71 (G): N 109.222 109.222 109.589 -0.367 RESID 71 (G): CA 42.774 42.774 44.524 -1.750 RESID 71 (G): H 7.905 7.905 8.234 -0.329 RESID 72 (L): N 119.900 119.900 122.738 -2.838 RESID 72 (L): HA 3.945 3.945 4.375 -0.430 RESID 72 (L): CA 50.380 50.380 53.409 -3.029 RESID 72 (L): CB 37.845 37.845 40.759 -2.914 RESID 72 (L): H 8.340 8.340 7.364 0.976 RESID 74 (P): HA 4.199 4.199 4.261 -0.062 RESID 74 (P): CA 60.806 60.806 63.875 -3.069 RESID 75 (D): N 115.230 115.230 119.238 -4.008 RESID 75 (D): HA 3.923 3.923 4.714 -0.791 RESID 75 (D): CA 49.240 49.240 53.404 -4.165 RESID 75 (D): CB 35.792 35.792 42.851 -7.059 RESID 75 (D): H 8.196 8.196 8.212 -0.016 RESID 76 (I): N 119.108 119.108 122.927 -3.819 RESID 76 (I): HA 4.485 4.485 4.358 0.127 RESID 76 (I): CA 57.170 57.170 59.802 -2.632 RESID 76 (I): H 6.844 6.844 8.081 -1.237 RESID 77 (D): N 125.800 125.800 122.587 3.213 RESID 77 (D): HA 4.815 4.815 5.023 -0.208 RESID 77 (D): CA 48.730 48.730 53.057 -4.327 RESID 77 (D): CB 39.543 39.543 43.932 -4.389 RESID 77 (D): H 8.060 8.060 7.973 0.087 RESID 78 (E): N 118.813 118.813 117.834 0.979 RESID 78 (E): HA 3.763 3.763 4.265 -0.502 RESID 78 (E): CA 57.470 57.470 59.721 -2.251 RESID 78 (E): CB 27.327 27.327 29.485 -2.158 RESID 78 (E): H 8.575 8.575 9.113 -0.538 RESID 79 (D): N 122.700 122.700 119.425 3.275 RESID 79 (D): HA 4.342 4.342 4.587 -0.245 RESID 79 (D): H 8.460 8.460 8.727 -0.267 RESID 80 (E): N 123.900 123.900 121.199 2.701 RESID 80 (E): HA 4.151 4.151 4.198 -0.047 RESID 80 (E): CA 55.570 55.570 58.913 -3.343 RESID 80 (E): CB 26.852 26.852 29.626 -2.774 RESID 80 (E): H 8.473 8.473 8.110 0.363 RESID 81 (I): N 123.203 123.203 118.751 4.452 RESID 81 (I): HA 3.524 3.524 4.049 -0.525 RESID 81 (I): CA 63.642 63.642 63.356 0.286 RESID 81 (I): CB 34.980 34.980 37.411 -2.431 RESID 81 (I): H 8.761 8.761 7.749 1.012 RESID 82 (T): N 116.713 116.713 117.381 -0.668 RESID 82 (T): HA 3.575 3.575 4.110 -0.535 RESID 82 (T): CA 65.120 65.120 66.901 -1.781 RESID 82 (T): CB 65.487 65.487 68.295 -2.808 RESID 82 (T): H 8.356 8.356 7.747 0.609 RESID 83 (A): N 122.171 122.171 121.974 0.197 RESID 83 (A): HA 3.923 3.923 4.309 -0.386 RESID 83 (A): CA 52.224 52.224 53.874 -1.650 RESID 83 (A): CB 15.333 15.333 18.175 -2.842 RESID 83 (A): H 8.202 8.202 7.528 0.674 RESID 84 (S): N 113.950 113.950 116.578 -2.628 RESID 84 (S): HA 4.127 4.127 4.382 -0.255 RESID 84 (S): CA 58.935 58.935 61.717 -2.782 RESID 84 (S): CB 60.477 60.477 63.692 -3.215 RESID 84 (S): H 7.748 7.748 7.696 0.052 RESID 85 (F): N 115.524 115.524 118.757 -3.233 RESID 85 (F): HA 4.812 4.812 4.899 -0.087 RESID 85 (F): CA 56.301 56.301 54.616 1.685 RESID 85 (F): H 7.443 7.443 8.407 -0.964 RESID 86 (R): N 122.590 122.590 121.720 0.870 RESID 86 (R): H 8.087 8.087 7.651 0.436 RESID 87 (R): N 118.400 118.400 117.552 0.848 RESID 87 (R): H 7.807 7.807 8.289 -0.482 RESID 88 (F): N 119.507 119.507 119.047 0.460 RESID 88 (F): HA 4.457 4.457 4.532 -0.075 RESID 88 (F): CA 56.130 56.130 57.554 -1.424 RESID 88 (F): CB 35.540 35.540 42.237 -6.697 RESID 88 (F): H 7.627 7.627 7.980 -0.353 RESID 89 (G): N 111.571 111.571 106.517 5.054 RESID 89 (G): H 7.645 7.645 7.986 -0.341 RESID 90 (P): HA 4.228 4.228 4.430 -0.202 RESID 90 (P): CA 60.609 60.609 63.465 -2.856 RESID 90 (P): CB 28.992 28.992 31.770 -2.778 RESID 91 (L): N 121.878 121.878 117.001 4.877 RESID 91 (L): HA 4.968 4.968 4.282 0.686 RESID 91 (L): CA 52.490 52.490 52.955 -0.464 RESID 91 (L): CB 40.648 40.648 45.215 -4.567 RESID 91 (L): H 7.992 7.992 7.651 0.341 RESID 92 (I): N 116.400 116.400 118.983 -2.583 RESID 92 (I): HA 4.288 4.288 4.456 -0.168 RESID 92 (I): CA 56.923 56.923 60.307 -3.384 RESID 92 (I): CB 38.873 38.873 41.054 -2.181 RESID 92 (I): H 7.601 7.601 8.402 -0.801 RESID 93 (V): N 123.826 123.826 118.965 4.861 RESID 93 (V): HA 4.626 4.626 4.378 0.248 RESID 93 (V): H 8.412 8.412 8.068 0.344 RESID 94 (D): N 126.401 126.401 122.293 4.108 RESID 94 (D): HA 4.635 4.635 4.346 0.289 RESID 94 (D): CB 43.133 43.133 44.514 -1.381 RESID 94 (D): H 9.072 9.072 7.849 1.223 RESID 95 (W): N 118.737 118.737 120.935 -2.198 RESID 95 (W): HA 4.782 4.782 5.202 -0.420 RESID 95 (W): H 7.724 7.724 7.950 -0.226 RESID 98 (K): N 124.200 124.200 120.964 3.236 RESID 98 (K): H 7.734 7.734 7.770 -0.036 RESID 100 (E): N 117.500 117.500 119.730 -2.230 RESID 100 (E): H 8.040 8.040 8.342 -0.302 RESID 105 (F): N 118.793 118.793 117.754 1.039 RESID 105 (F): H 7.483 7.483 8.294 -0.811 RESID 108 (K): N 117.810 117.810 117.862 -0.052 RESID 108 (K): H 8.146 8.146 7.253 0.893 RESID 109 (G): N 106.220 106.220 109.262 -3.042 RESID 109 (G): CA 43.230 43.230 45.383 -2.153 RESID 109 (G): H 7.186 7.186 8.379 -1.193 RESID 110 (Y): N 115.198 115.198 119.256 -4.058 RESID 110 (Y): HA 5.310 5.310 4.801 0.509 RESID 110 (Y): CA 51.670 51.670 56.416 -4.746 RESID 110 (Y): CB 38.773 38.773 38.141 0.632 RESID 110 (Y): H 6.865 6.865 7.244 -0.379 RESID 111 (A): N 120.226 120.226 123.326 -3.100 RESID 111 (A): HA 4.269 4.269 4.912 -0.643 RESID 111 (A): CA 47.309 47.309 51.230 -3.921 RESID 111 (A): CB 19.454 19.454 23.214 -3.760 RESID 111 (A): H 8.583 8.583 8.804 -0.221 RESID 112 (F): N 114.600 114.600 122.745 -8.145 RESID 112 (F): H 9.000 9.000 8.849 0.151 RESID 113 (L): N 121.652 121.652 124.366 -2.714 RESID 113 (L): HA 4.274 4.274 4.779 -0.505 RESID 113 (L): CA 49.340 49.340 53.339 -3.999 RESID 113 (L): CB 37.780 37.780 45.641 -7.861 RESID 113 (L): H 9.131 9.131 8.052 1.079 RESID 114 (L): N 124.996 124.996 112.993 12.003 RESID 114 (L): HA 4.768 4.768 5.380 -0.612 RESID 114 (L): CA 50.230 50.230 53.190 -2.960 RESID 114 (L): CB 37.780 37.780 45.131 -7.351 RESID 114 (L): H 8.770 8.770 8.777 -0.007 RESID 115 (F): N 125.100 125.100 119.750 5.350 RESID 115 (F): H 8.474 8.474 8.324 0.150 RESID 116 (Q): N 122.313 122.313 120.960 1.353 RESID 116 (Q): HA 3.894 3.894 4.000 -0.106 RESID 116 (Q): H 8.074 8.074 7.344 0.730 RESID 117 (D): N 117.800 117.800 116.115 1.685 RESID 117 (D): HA 4.948 4.948 4.891 0.057 RESID 117 (D): H 8.815 8.815 8.184 0.631 RESID 118 (E): N 126.573 126.573 118.744 7.829 RESID 118 (E): HA 3.708 3.708 4.517 -0.809 RESID 118 (E): H 9.228 9.228 8.752 0.476 RESID 119 (S): N 116.603 116.603 115.013 1.590 RESID 119 (S): H 8.842 8.842 8.018 0.824 RESID 120 (S): N 120.418 120.418 117.121 3.297 RESID 120 (S): HA 4.055 4.055 4.386 -0.331 RESID 120 (S): CA 58.870 58.870 60.456 -1.585 RESID 120 (S): CB 60.604 60.604 62.760 -2.155 RESID 120 (S): H 7.585 7.585 8.204 -0.619 RESID 121 (V): N 120.811 120.811 121.077 -0.266 RESID 121 (V): HA 2.784 2.784 3.848 -1.064 RESID 121 (V): CA 63.281 63.281 66.181 -2.900 RESID 121 (V): CB 27.795 27.795 31.719 -3.924 RESID 121 (V): H 7.278 7.278 8.206 -0.928 RESID 122 (Q): N 117.760 117.760 119.604 -1.844 RESID 122 (Q): HA 3.598 3.598 4.118 -0.520 RESID 122 (Q): H 7.085 7.085 7.508 -0.423 RESID 123 (A): N 120.859 120.859 122.689 -1.830 RESID 123 (A): HA 4.038 4.038 4.100 -0.062 RESID 123 (A): H 7.189 7.189 7.449 -0.260 RESID 124 (L): N 121.200 121.200 119.023 2.177 RESID 124 (L): HA 2.632 2.632 3.920 -1.288 RESID 124 (L): CA 54.190 54.190 57.034 -2.844 RESID 124 (L): CB 37.795 37.795 41.084 -3.289 RESID 124 (L): H 7.422 7.422 8.069 -0.647 RESID 125 (I): N 121.069 121.069 118.296 2.773 RESID 125 (I): HA 3.353 3.353 3.440 -0.087 RESID 125 (I): CA 62.708 62.708 65.123 -2.415 RESID 125 (I): H 7.998 7.998 7.288 0.710 RESID 126 (D): N 119.629 119.629 119.883 -0.254 RESID 126 (D): HA 4.268 4.268 4.417 -0.149 RESID 126 (D): CA 53.740 53.740 55.731 -1.991 RESID 126 (D): CB 37.669 37.669 41.227 -3.558 RESID 126 (D): H 8.093 8.093 7.633 0.460 RESID 127 (A): N 121.521 121.521 120.529 0.992 RESID 127 (A): HA 4.375 4.375 4.330 0.045 RESID 127 (A): CA 49.382 49.382 52.404 -3.022 RESID 127 (A): CB 17.572 17.572 18.416 -0.844 RESID 127 (A): H 7.401 7.401 7.373 0.028 RESID 128 (C): N 117.604 117.604 115.950 1.654 RESID 128 (C): HA 4.513 4.513 4.597 -0.084 RESID 128 (C): CA 58.740 58.740 57.995 0.746 RESID 128 (C): CB 27.155 27.155 31.661 -4.506 RESID 128 (C): H 7.317 7.317 7.087 0.230 RESID 129 (I): N 121.508 121.508 120.888 0.620 RESID 129 (I): HA 4.278 4.278 4.239 0.039 RESID 129 (I): CA 57.170 57.170 62.163 -4.993 RESID 129 (I): CB 37.118 37.118 38.899 -1.781 RESID 129 (I): H 8.959 8.959 8.174 0.785 RESID 130 (E): N 127.148 127.148 123.075 4.073 RESID 130 (E): HA 5.313 5.313 4.769 0.544 RESID 130 (E): CA 51.701 51.701 54.726 -3.025 RESID 130 (E): CB 28.511 28.511 33.191 -4.679 RESID 130 (E): H 8.393 8.393 8.376 0.017 RESID 131 (E): N 127.652 127.652 120.163 7.489 RESID 131 (E): HA 4.456 4.456 4.528 -0.072 RESID 131 (E): CA 53.082 53.082 54.935 -1.853 RESID 131 (E): CB 29.669 29.669 33.060 -3.392 RESID 131 (E): H 9.126 9.126 8.653 0.473 RESID 133 (G): N 104.859 104.859 105.263 -0.404 RESID 133 (G): CA 42.577 42.577 45.076 -2.499 RESID 133 (G): H 8.791 8.791 8.402 0.389 RESID 134 (K): N 122.658 122.658 116.072 6.586 RESID 134 (K): HA 4.407 4.407 4.353 0.054 RESID 134 (K): CA 51.842 51.842 55.334 -3.492 RESID 134 (K): CB 33.345 33.345 33.917 -0.572 RESID 134 (K): H 7.808 7.808 7.148 0.660 RESID 135 (L): N 121.163 121.163 118.107 3.056 RESID 135 (L): H 8.109 8.109 7.862 0.247 RESID 136 (Y): N 117.663 117.663 117.651 0.012 RESID 136 (Y): HA 5.690 5.690 5.522 0.168 RESID 136 (Y): CA 53.749 53.749 56.908 -3.159 RESID 136 (Y): CB 39.997 39.997 43.075 -3.078 RESID 136 (Y): H 8.893 8.893 8.602 0.291 RESID 137 (L): N 122.600 122.600 120.648 1.952 RESID 137 (L): HA 4.698 4.698 4.794 -0.096 RESID 137 (L): CA 50.890 50.890 52.940 -2.050 RESID 137 (L): CB 43.361 43.361 46.175 -2.814 RESID 137 (L): H 8.672 8.672 8.874 -0.202 RESID 138 (C): N 122.716 122.716 124.458 -1.742 RESID 138 (C): HA 4.979 4.979 4.533 0.446 RESID 138 (C): CA 56.767 56.767 59.687 -2.920 RESID 138 (C): CB 25.374 25.374 28.167 -2.793 RESID 138 (C): H 8.351 8.351 8.960 -0.609 RESID 139 (V): N 120.003 120.003 124.346 -4.343 RESID 139 (V): HA 4.358 4.358 4.305 0.053 RESID 139 (V): CA 57.270 57.270 62.218 -4.948 RESID 139 (V): CB 32.351 32.351 33.531 -1.180 RESID 139 (V): H 8.504 8.504 8.689 -0.185 RESID 140 (S): N 117.330 117.330 118.992 -1.662 RESID 140 (S): HA 5.279 5.279 4.294 0.985 RESID 140 (S): CA 54.327 54.327 60.338 -6.011 RESID 140 (S): CB 62.714 62.714 62.332 0.382 RESID 140 (S): H 8.230 8.230 8.176 0.054 RESID 141 (S): N 123.696 123.696 118.535 5.161 RESID 141 (S): H 9.237 9.237 8.249 0.988 RESID 142 (P): HA 4.152 4.152 4.621 -0.469 RESID 142 (P): CA 62.677 62.677 63.280 -0.603 RESID 142 (P): CB 29.152 29.152 31.128 -1.976 RESID 143 (T): N 104.358 104.358 112.702 -8.344 RESID 143 (T): H 7.663 7.663 8.235 -0.572 RESID 144 (I): N 125.490 125.490 118.000 7.490 RESID 144 (I): HA 4.176 4.176 4.282 -0.106 RESID 144 (I): CA 57.360 57.360 60.184 -2.824 RESID 144 (I): CB 36.030 36.030 41.704 -5.674 RESID 144 (I): H 7.465 7.465 7.533 -0.068 RESID 145 (K): N 125.943 125.943 124.296 1.647 RESID 145 (K): HA 4.402 4.402 4.532 -0.130 RESID 145 (K): CA 51.420 51.420 55.360 -3.940 RESID 145 (K): CB 29.784 29.784 35.372 -5.588 RESID 145 (K): H 8.266 8.266 8.159 0.107 RESID 146 (D): N 123.335 123.335 119.379 3.956 RESID 146 (D): HA 3.794 3.794 4.408 -0.614 RESID 146 (D): CA 52.220 52.220 55.755 -3.535 RESID 146 (D): CB 36.573 36.573 40.437 -3.864 RESID 146 (D): H 8.676 8.676 8.798 -0.122 RESID 147 (K): N 123.100 123.100 118.255 4.845 RESID 147 (K): H 8.487 8.487 7.619 0.868 RESID 149 (V): N 124.600 124.600 114.059 10.541 RESID 149 (V): HA 4.626 4.626 4.678 -0.052 RESID 149 (V): CB 29.903 29.903 34.632 -4.729 RESID 149 (V): H 9.108 9.108 8.318 0.790 RESID 150 (Q): N 124.500 124.500 124.908 -0.408 RESID 150 (Q): CB 26.432 26.432 29.860 -3.428 RESID 150 (Q): H 8.518 8.518 8.734 -0.216 RESID 151 (I): N 128.000 128.000 124.076 3.924 RESID 151 (I): CB 34.305 34.305 41.194 -6.889 RESID 151 (I): H 8.402 8.402 8.505 -0.103 RESID 152 (R): N 127.200 127.200 124.245 2.955 RESID 152 (R): HA 5.146 5.146 4.931 0.215 RESID 152 (R): CA 49.680 49.680 53.246 -3.566 RESID 152 (R): CB 29.767 29.767 32.551 -2.784 RESID 152 (R): H 9.351 9.351 8.716 0.635 RESID 153 (P): HA 5.021 5.021 5.589 -0.568 RESID 153 (P): CA 59.003 59.003 62.181 -3.178 RESID 153 (P): CB 30.357 30.357 33.255 -2.898 RESID 154 (W): N 125.145 125.145 120.633 4.512 RESID 154 (W): HA 5.030 5.030 4.923 0.107 RESID 154 (W): CA 53.310 53.310 56.465 -3.155 RESID 154 (W): CB 29.024 29.024 33.093 -4.069 RESID 154 (W): H 10.691 10.691 8.127 2.564 RESID 155 (N): N 129.000 129.000 123.970 5.030 RESID 155 (N): HA 4.451 4.451 4.496 -0.045 RESID 155 (N): CA 49.450 49.450 50.780 -1.330 RESID 155 (N): CB 35.636 35.636 36.966 -1.330 RESID 155 (N): H 8.148 8.148 7.611 0.537 RESID 156 (L): N 124.700 124.700 119.252 5.448 RESID 156 (L): HA 4.121 4.121 4.760 -0.639 RESID 156 (L): CA 54.280 54.280 56.136 -1.856 RESID 156 (L): CB 38.090 38.090 40.956 -2.866 RESID 156 (L): H 8.275 8.275 7.810 0.465 RESID 157 (S): N 113.315 113.315 113.021 0.294 RESID 157 (S): HA 4.210 4.210 4.449 -0.239 RESID 157 (S): CA 57.310 57.310 59.274 -1.964 RESID 157 (S): CB 60.121 60.121 63.503 -3.382 RESID 157 (S): H 8.505 8.505 7.708 0.797 RESID 158 (D): N 120.177 120.177 119.934 0.243 RESID 158 (D): HA 4.830 4.830 4.825 0.005 RESID 158 (D): CA 52.414 52.414 54.035 -1.621 RESID 158 (D): CB 37.319 37.319 42.218 -4.899 RESID 158 (D): H 7.715 7.715 7.719 -0.004 RESID 159 (S): N 112.200 112.200 115.706 -3.506 RESID 159 (S): HA 4.420 4.420 4.284 0.136 RESID 159 (S): CA 57.730 57.730 61.531 -3.801 RESID 159 (S): CB 61.028 61.028 63.809 -2.781 RESID 159 (S): H 7.582 7.582 7.866 -0.284 RESID 160 (D): N 119.564 119.564 118.777 0.787 RESID 160 (D): HA 5.259 5.259 5.127 0.132 RESID 160 (D): CA 51.530 51.530 52.877 -1.347 RESID 160 (D): CB 43.621 43.621 41.429 2.192 RESID 160 (D): H 7.300 7.300 7.921 -0.621 RESID 161 (F): N 121.500 121.500 120.516 0.984 RESID 161 (F): HA 4.569 4.569 5.051 -0.482 RESID 161 (F): CB 38.575 38.575 40.568 -1.993 RESID 161 (F): H 8.699 8.699 8.247 0.452 RESID 162 (V): N 129.301 129.301 125.414 3.887 RESID 162 (V): HA 3.832 3.832 4.379 -0.547 RESID 162 (V): CA 58.855 58.855 62.221 -3.366 RESID 162 (V): CB 28.671 28.671 33.215 -4.544 RESID 162 (V): H 8.020 8.020 8.772 -0.752 RESID 163 (M): N 128.410 128.410 125.565 2.845 RESID 163 (M): HA 3.818 3.818 4.755 -0.937 RESID 163 (M): CA 53.767 53.767 55.586 -1.819 RESID 163 (M): CB 31.896 31.896 34.927 -3.031 RESID 163 (M): H 7.214 7.214 8.850 -1.636 RESID 164 (D): N 116.727 116.727 118.267 -1.540 RESID 164 (D): HA 4.582 4.582 4.797 -0.215 RESID 164 (D): CB 38.718 38.718 43.556 -4.838 RESID 164 (D): H 7.721 7.721 7.744 -0.023 RESID 166 (S): N 116.619 116.619 116.160 0.459 RESID 166 (S): HA 4.194 4.194 4.407 -0.213 RESID 166 (S): CA 56.808 56.808 59.728 -2.920 RESID 166 (S): CB 60.731 60.731 63.906 -3.175 RESID 166 (S): H 8.310 8.310 8.449 -0.139 RESID 167 (Q): N 121.164 121.164 119.661 1.503 RESID 167 (Q): HA 4.612 4.612 4.808 -0.196 RESID 167 (Q): CB 26.455 26.455 30.662 -4.207 RESID 167 (Q): H 6.936 6.936 7.658 -0.722 RESID 168 (P): HA 4.191 4.191 4.472 -0.281 RESID 168 (P): CA 58.869 58.869 62.431 -3.562 RESID 168 (P): CB 28.862 28.862 32.357 -3.495 RESID 169 (L): N 123.552 123.552 121.250 2.302 RESID 169 (L): HA 3.758 3.758 4.563 -0.805 RESID 169 (L): CA 51.798 51.798 54.513 -2.715 RESID 169 (L): CB 37.603 37.603 41.982 -4.379 RESID 169 (L): H 8.168 8.168 8.193 -0.025 RESID 170 (D): N 125.918 125.918 123.424 2.494 RESID 170 (D): H 8.414 8.414 8.163 0.251 RESID 171 (P): HA 4.082 4.082 4.404 -0.322 RESID 171 (P): CA 62.190 62.190 64.479 -2.289 RESID 171 (P): CB 29.457 29.457 32.195 -2.738 RESID 172 (R): N 114.928 114.928 114.863 0.065 RESID 172 (R): HA 4.050 4.050 4.367 -0.317 RESID 172 (R): CA 54.401 54.401 55.927 -1.526 RESID 172 (R): CB 26.160 26.160 29.408 -3.248 RESID 172 (R): H 7.914 7.914 8.597 -0.683 RESID 173 (K): N 117.412 117.412 117.078 0.334 RESID 173 (K): HA 3.282 3.282 4.534 -1.252 RESID 173 (K): CA 52.416 52.416 54.295 -1.879 RESID 173 (K): CB 30.367 30.367 33.268 -2.901 RESID 173 (K): H 7.401 7.401 8.034 -0.633 RESID 174 (T): N 116.695 116.695 116.884 -0.189 RESID 174 (T): HA 5.483 5.483 4.707 0.776 RESID 174 (T): CA 58.529 58.529 63.206 -4.676 RESID 174 (T): CB 66.690 66.690 70.266 -3.576 RESID 174 (T): H 6.913 6.913 7.295 -0.382 RESID 175 (I): N 119.419 119.419 121.066 -1.647 RESID 175 (I): HA 5.138 5.138 4.546 0.592 RESID 175 (I): CA 56.590 56.590 60.348 -3.758 RESID 175 (I): CB 36.499 36.499 42.668 -6.169 RESID 175 (I): H 9.448 9.448 9.015 0.433 RESID 176 (F): N 124.147 124.147 124.941 -0.794 RESID 176 (F): HA 4.932 4.932 5.314 -0.382 RESID 176 (F): CA 53.947 53.947 55.911 -1.964 RESID 176 (F): CB 39.305 39.305 43.361 -4.056 RESID 176 (F): H 9.429 9.429 9.459 -0.030 RESID 177 (V): N 126.730 126.730 124.465 2.265 RESID 177 (V): HA 4.809 4.809 4.816 -0.007 RESID 177 (V): CA 56.758 56.758 60.077 -3.319 RESID 177 (V): CB 29.783 29.783 34.915 -5.132 RESID 177 (V): H 8.108 8.108 7.935 0.173 RESID 178 (G): N 114.008 114.008 112.153 1.855 RESID 178 (G): CA 41.570 41.570 43.335 -1.765 RESID 178 (G): H 9.031 9.031 8.707 0.324 RESID 179 (G): N 111.427 111.427 105.481 5.946 RESID 179 (G): CA 43.020 43.020 45.469 -2.449 RESID 179 (G): H 8.126 8.126 8.607 -0.481 RESID 180 (V): N 120.317 120.317 118.974 1.343 RESID 180 (V): HA 3.313 3.313 4.184 -0.871 RESID 180 (V): CA 57.720 57.720 59.684 -1.964 RESID 180 (V): CB 29.608 29.608 31.340 -1.732 RESID 180 (V): H 6.852 6.852 7.643 -0.791 RESID 181 (P): HA 4.234 4.234 4.484 -0.250 RESID 181 (P): CA 59.748 59.748 64.399 -4.651 RESID 182 (R): N 124.337 124.337 116.717 7.620 RESID 182 (R): H 8.691 8.691 7.593 1.098 RESID 183 (P): HA 4.396 4.396 4.506 -0.110 RESID 183 (P): CA 60.670 60.670 63.129 -2.459 RESID 183 (P): CB 28.825 28.825 31.708 -2.883 RESID 184 (L): N 121.200 121.200 124.159 -2.959 RESID 184 (L): HA 3.862 3.862 4.785 -0.923 RESID 184 (L): CA 53.230 53.230 52.727 0.503 RESID 184 (L): CB 40.411 40.411 43.967 -3.556 RESID 184 (L): H 7.450 7.450 8.431 -0.981 RESID 185 (R): N 124.000 124.000 121.408 2.592 RESID 185 (R): HA 4.464 4.464 4.064 0.400 RESID 185 (R): H 8.376 8.376 8.756 -0.380 RESID 186 (A): N 125.906 125.906 119.632 6.274 RESID 186 (A): HA 3.541 3.541 4.004 -0.463 RESID 186 (A): CA 54.006 54.006 53.048 0.958 RESID 186 (A): CB 14.801 14.801 17.382 -2.581 RESID 186 (A): H 8.547 8.547 7.973 0.574 RESID 187 (V): N 116.224 116.224 119.807 -3.583 RESID 187 (V): HA 2.954 2.954 3.575 -0.621 RESID 187 (V): CA 60.592 60.592 65.601 -5.009 RESID 187 (V): CB 27.573 27.573 31.853 -4.280 RESID 187 (V): H 8.699 8.699 8.057 0.642 RESID 188 (E): N 120.948 120.948 119.539 1.409 RESID 188 (E): HA 3.587 3.587 3.499 0.088 RESID 188 (E): CA 55.458 55.458 58.840 -3.382 RESID 188 (E): CB 26.318 26.318 28.858 -2.540 RESID 188 (E): H 6.125 6.125 8.427 -2.302 RESID 189 (L): N 119.955 119.955 120.468 -0.513 RESID 189 (L): HA 3.699 3.699 4.082 -0.383 RESID 189 (L): CA 54.909 54.909 57.596 -2.687 RESID 189 (L): CB 38.017 38.017 41.235 -3.218 RESID 189 (L): H 7.536 7.536 7.907 -0.371 RESID 190 (A): N 118.791 118.791 120.633 -1.842 RESID 190 (A): HA 3.565 3.565 4.143 -0.578 RESID 190 (A): CA 52.506 52.506 54.836 -2.330 RESID 190 (A): CB 15.577 15.577 18.395 -2.818 RESID 190 (A): H 8.121 8.121 7.459 0.662 RESID 191 (M): N 116.393 116.393 116.729 -0.336 RESID 191 (M): HA 3.875 3.875 4.237 -0.362 RESID 191 (M): CA 55.763 55.763 57.785 -2.022 RESID 191 (M): CB 29.141 29.141 32.490 -3.349 RESID 191 (M): H 7.827 7.827 7.380 0.447 RESID 192 (I): N 121.222 121.222 117.709 3.513 RESID 192 (I): HA 3.548 3.548 3.962 -0.414 RESID 192 (I): CA 62.245 62.245 64.174 -1.929 RESID 192 (I): CB 36.148 36.148 37.911 -1.763 RESID 192 (I): H 8.189 8.189 7.692 0.497 RESID 193 (M): N 116.171 116.171 117.909 -1.738 RESID 193 (M): HA 4.331 4.331 4.148 0.183 RESID 193 (M): CA 54.085 54.085 56.878 -2.793 RESID 193 (M): CB 28.849 28.849 30.809 -1.960 RESID 193 (M): H 7.632 7.632 7.599 0.033 RESID 194 (D): N 122.971 122.971 118.410 4.561 RESID 194 (D): HA 4.231 4.231 4.519 -0.288 RESID 194 (D): CA 55.322 55.322 56.342 -1.020 RESID 194 (D): CB 40.060 40.060 41.204 -1.144 RESID 194 (D): H 8.802 8.802 7.824 0.978 RESID 195 (R): N 119.387 119.387 118.861 0.526 RESID 195 (R): HA 3.933 3.933 4.197 -0.264 RESID 195 (R): CA 55.770 55.770 58.021 -2.251 RESID 195 (R): CB 27.078 27.078 30.188 -3.110 RESID 195 (R): H 7.796 7.796 7.349 0.447 RESID 196 (L): N 118.014 118.014 116.055 1.959 RESID 196 (L): HA 3.764 3.764 4.319 -0.555 RESID 196 (L): CA 54.450 54.450 55.991 -1.541 RESID 196 (L): CB 39.829 39.829 42.049 -2.220 RESID 196 (L): H 7.176 7.176 7.691 -0.515 RESID 197 (Y): N 115.117 115.117 116.429 -1.312 RESID 197 (Y): HA 4.784 4.784 4.719 0.065 RESID 197 (Y): CA 55.120 55.120 58.236 -3.116 RESID 197 (Y): CB 39.360 39.360 40.929 -1.569 RESID 197 (Y): H 7.941 7.941 7.494 0.447 RESID 198 (G): N 111.692 111.692 107.908 3.784 RESID 198 (G): CA 41.330 41.330 45.344 -4.014 RESID 198 (G): H 8.070 8.070 8.150 -0.081 RESID 199 (G): N 100.236 100.236 105.673 -5.437 RESID 199 (G): CA 44.419 44.419 45.467 -1.048 RESID 199 (G): H 7.755 7.755 8.623 -0.868 RESID 200 (V): N 122.179 122.179 117.683 4.496 RESID 200 (V): HA 3.694 3.694 3.462 0.232 RESID 200 (V): CA 61.621 61.621 64.311 -2.691 RESID 200 (V): CB 29.141 29.141 32.583 -3.442 RESID 200 (V): H 8.087 8.087 7.668 0.419 RESID 201 (C): N 121.071 121.071 127.246 -6.175 RESID 201 (C): HA 4.943 4.943 4.795 0.148 RESID 201 (C): CA 53.821 53.821 59.344 -5.523 RESID 201 (C): CB 26.777 26.777 30.766 -3.989 RESID 201 (C): H 9.177 9.177 8.835 0.342 RESID 202 (Y): N 127.927 127.927 119.962 7.965 RESID 202 (Y): HA 5.190 5.190 4.991 0.199 RESID 202 (Y): CA 54.430 54.430 56.557 -2.127 RESID 202 (Y): CB 39.657 39.657 41.608 -1.951 RESID 202 (Y): H 7.748 7.748 7.768 -0.020 RESID 203 (A): N 128.633 128.633 123.683 4.950 RESID 203 (A): HA 4.668 4.668 4.032 0.636 RESID 203 (A): CA 47.838 47.838 51.144 -3.306 RESID 203 (A): CB 20.030 20.030 21.764 -1.734 RESID 203 (A): H 8.135 8.135 7.273 0.862 RESID 204 (G): N 107.366 107.366 104.439 2.927 RESID 204 (G): CA 41.300 41.300 44.833 -3.533 RESID 204 (G): H 8.798 8.798 8.184 0.614 RESID 205 (I): N 122.700 122.700 115.647 7.053 RESID 205 (I): CB 36.207 36.207 40.267 -4.060 RESID 205 (I): H 8.882 8.882 7.830 1.052 RESID 206 (D): N 129.550 129.550 118.945 10.605 RESID 206 (D): HA 4.524 4.524 4.398 0.126 RESID 206 (D): CA 51.810 51.810 56.854 -5.044 RESID 206 (D): CB 37.485 37.485 39.270 -1.785 RESID 206 (D): H 8.765 8.765 8.681 0.084 RESID 207 (T): N 113.305 113.305 110.228 3.077 RESID 207 (T): HA 4.678 4.678 4.176 0.502 RESID 207 (T): CB 69.251 69.251 69.776 -0.525 RESID 207 (T): H 8.111 8.111 7.379 0.732 RESID 208 (D): N 123.334 123.334 118.636 4.698 RESID 208 (D): HA 4.710 4.710 4.954 -0.244 RESID 208 (D): CA 49.620 49.620 51.249 -1.629 RESID 208 (D): CB 39.160 39.160 44.552 -5.392 RESID 208 (D): H 8.576 8.576 8.059 0.517 RESID 210 (E): N 118.451 118.451 120.659 -2.208 RESID 210 (E): HA 4.204 4.204 4.176 0.028 RESID 210 (E): CA 55.334 55.334 58.632 -3.298 RESID 210 (E): CB 27.248 27.248 29.975 -2.727 RESID 210 (E): H 7.798 7.798 8.337 -0.539 RESID 211 (L): N 119.247 119.247 112.004 7.243 RESID 211 (L): HA 4.332 4.332 4.767 -0.435 RESID 211 (L): CA 51.248 51.248 54.444 -3.196 RESID 211 (L): H 9.677 9.677 7.497 2.180 RESID 212 (K): N 120.800 120.800 116.616 4.184 RESID 212 (K): HA 4.019 4.019 4.089 -0.070 RESID 212 (K): CA 53.652 53.652 57.603 -3.951 RESID 212 (K): H 8.105 8.105 8.276 -0.171 RESID 213 (Y): N 118.900 118.900 119.062 -0.162 RESID 213 (Y): H 7.305 7.305 7.602 -0.297 RESID 215 (K): N 119.800 119.800 121.291 -1.491 RESID 215 (K): HA 4.299 4.299 4.531 -0.232 RESID 215 (K): CA 52.560 52.560 55.872 -3.312 RESID 215 (K): H 8.364 8.364 8.919 -0.555 RESID 216 (G): N 109.618 109.618 107.427 2.191 RESID 216 (G): CA 42.820 42.820 45.517 -2.697 RESID 216 (G): H 8.190 8.190 7.572 0.618 RESID 217 (A): N 121.816 121.816 121.684 0.132 RESID 217 (A): HA 4.922 4.922 3.831 1.091 RESID 217 (A): H 7.476 7.476 8.214 -0.738 RESID 218 (G): N 107.137 107.137 105.996 1.141 RESID 218 (G): CA 42.437 42.437 43.662 -1.225 RESID 218 (G): H 8.489 8.489 8.308 0.181 RESID 219 (R): N 119.609 119.609 117.174 2.435 RESID 219 (R): HA 5.478 5.478 5.137 0.341 RESID 219 (R): CA 51.409 51.409 55.043 -3.634 RESID 219 (R): CB 32.440 32.440 34.307 -1.867 RESID 219 (R): H 9.024 9.024 8.493 0.531 RESID 220 (V): N 119.200 119.200 119.370 -0.170 RESID 220 (V): HA 4.502 4.502 4.500 0.002 RESID 220 (V): CA 57.918 57.918 61.164 -3.246 RESID 220 (V): H 8.156 8.156 8.411 -0.255 RESID 221 (A): N 130.527 130.527 124.325 6.202 RESID 221 (A): HA 5.161 5.161 5.332 -0.171 RESID 221 (A): CA 47.750 47.750 51.227 -3.477 RESID 221 (A): CB 19.901 19.901 21.051 -1.150 RESID 221 (A): H 9.078 9.078 8.992 0.086 RESID 222 (F): N 121.051 121.051 118.987 2.064 RESID 222 (F): HA 5.479 5.479 4.713 0.766 RESID 222 (F): CA 53.880 53.880 55.914 -2.034 RESID 222 (F): CB 40.178 40.178 38.815 1.363 RESID 222 (F): H 8.490 8.490 8.344 0.146 RESID 223 (S): N 114.321 114.321 120.085 -5.764 RESID 223 (S): HA 4.476 4.476 3.083 1.393 RESID 223 (S): CA 54.827 54.827 59.035 -4.207 RESID 223 (S): CB 61.726 61.726 61.233 0.494 RESID 223 (S): H 10.068 10.068 7.662 2.406 RESID 224 (N): N 117.366 117.366 119.661 -2.295 RESID 224 (N): HA 4.953 4.953 4.803 0.150 RESID 224 (N): CA 49.240 49.240 53.135 -3.895 RESID 224 (N): H 7.305 7.305 8.349 -1.044 RESID 226 (Q): N 119.965 119.965 120.086 -0.121 RESID 226 (Q): HA 3.862 3.862 3.978 -0.116 RESID 226 (Q): CA 57.061 57.061 58.392 -1.331 RESID 226 (Q): CB 24.752 24.752 28.603 -3.851 RESID 226 (Q): H 8.208 8.208 8.936 -0.728 RESID 227 (S): N 120.310 120.310 114.429 5.881 RESID 227 (S): HA 3.903 3.903 4.182 -0.279 RESID 227 (S): CA 60.013 60.013 60.949 -0.936 RESID 227 (S): CB 60.731 60.731 62.949 -2.218 RESID 227 (S): H 8.440 8.440 8.127 0.313 RESID 228 (Y): N 119.894 119.894 121.647 -1.753 RESID 228 (Y): HA 2.977 2.977 3.807 -0.830 RESID 228 (Y): CA 57.780 57.780 60.122 -2.342 RESID 228 (Y): CB 35.028 35.028 37.852 -2.824 RESID 228 (Y): H 6.301 6.301 7.604 -1.303 RESID 229 (I): N 118.643 118.643 118.834 -0.191 RESID 229 (I): HA 3.204 3.204 3.132 0.072 RESID 229 (I): CA 59.746 59.746 62.140 -2.394 RESID 229 (I): CB 33.988 33.988 36.133 -2.145 RESID 229 (I): H 8.218 8.218 7.126 1.092 RESID 230 (A): N 125.700 125.700 121.198 4.502 RESID 230 (A): HA 3.739 3.739 3.936 -0.197 RESID 230 (A): H 7.749 7.749 7.705 0.044 RESID 231 (A): N 121.943 121.943 119.133 2.810 RESID 231 (A): HA 2.786 2.786 4.517 -1.731 RESID 231 (A): CA 51.540 51.540 53.739 -2.199 RESID 231 (A): CB 15.400 15.400 19.391 -3.991 RESID 231 (A): H 6.989 6.989 7.281 -0.292 RESID 232 (I): N 111.341 111.341 116.015 -4.674 RESID 232 (I): HA 3.501 3.501 4.257 -0.756 RESID 232 (I): CA 59.987 59.987 61.431 -1.444 RESID 232 (I): CB 34.285 34.285 39.766 -5.481 RESID 232 (I): H 7.514 7.514 7.362 0.152 RESID 233 (S): N 117.067 117.067 115.747 1.320 RESID 233 (S): HA 4.007 4.007 4.349 -0.342 RESID 233 (S): CA 57.955 57.955 59.753 -1.798 RESID 233 (S): CB 60.090 60.090 63.169 -3.079 RESID 233 (S): H 7.786 7.786 7.604 0.182 RESID 234 (A): N 125.212 125.212 123.822 1.390 RESID 234 (A): HA 4.218 4.218 4.378 -0.160 RESID 234 (A): CA 50.332 50.332 51.977 -1.645 RESID 234 (A): CB 16.181 16.181 19.385 -3.204 RESID 234 (A): H 7.058 7.058 7.910 -0.852 RESID 235 (R): N 115.145 115.145 116.813 -1.668 RESID 235 (R): HA 3.657 3.657 3.884 -0.227 RESID 235 (R): CA 57.898 57.898 58.385 -0.487 RESID 235 (R): CB 26.803 26.803 29.740 -2.937 RESID 235 (R): H 7.294 7.294 8.658 -1.364 RESID 236 (F): N 117.855 117.855 114.430 3.425 RESID 236 (F): HA 5.560 5.560 5.749 -0.189 RESID 236 (F): CA 53.134 53.134 57.048 -3.914 RESID 236 (F): CB 38.926 38.926 42.878 -3.952 RESID 236 (F): H 8.324 8.324 8.022 0.302 RESID 237 (V): N 121.353 121.353 119.749 1.604 RESID 237 (V): HA 4.219 4.219 4.490 -0.271 RESID 237 (V): CA 57.420 57.420 60.864 -3.444 RESID 237 (V): CB 32.989 32.989 36.638 -3.649 RESID 237 (V): H 8.651 8.651 8.581 0.070 RESID 238 (Q): N 127.520 127.520 123.307 4.213 RESID 238 (Q): HA 4.313 4.313 4.567 -0.254 RESID 238 (Q): CA 51.860 51.860 55.998 -4.138 RESID 238 (Q): CB 25.171 25.171 29.098 -3.927 RESID 238 (Q): H 8.521 8.521 8.289 0.232 RESID 239 (L): N 129.257 129.257 121.011 8.246 RESID 239 (L): HA 4.196 4.196 4.623 -0.427 RESID 239 (L): CA 51.580 51.580 54.581 -3.001 RESID 239 (L): CB 39.241 39.241 44.590 -5.349 RESID 239 (L): H 8.990 8.990 8.088 0.902 RESID 240 (Q): N 123.621 123.621 119.991 3.630 RESID 240 (Q): HA 5.048 5.048 4.573 0.475 RESID 240 (Q): CA 51.548 51.548 55.777 -4.229 RESID 240 (Q): CB 27.620 27.620 29.619 -1.999 RESID 240 (Q): H 7.821 7.821 8.796 -0.975 RESID 241 (H): N 125.123 125.123 118.025 7.098 RESID 241 (H): HA 4.385 4.385 4.762 -0.377 RESID 241 (H): CA 53.950 53.950 55.845 -1.895 RESID 241 (H): CB 29.706 29.706 32.787 -3.081 RESID 241 (H): H 8.327 8.327 7.765 0.562 RESID 244 (I): N 122.800 122.800 120.777 2.023 RESID 244 (I): HA 3.813 3.813 4.177 -0.364 RESID 244 (I): CA 58.200 58.200 61.304 -3.104 RESID 244 (I): CB 35.039 35.039 39.314 -4.275 RESID 244 (I): H 8.075 8.075 7.484 0.591 RESID 245 (D): N 129.002 129.002 124.719 4.283 RESID 245 (D): HA 5.132 5.132 4.977 0.155 RESID 245 (D): CA 50.628 50.628 54.676 -4.048 RESID 245 (D): CB 38.310 38.310 42.686 -4.376 RESID 245 (D): H 8.231 8.231 8.844 -0.613 RESID 246 (K): N 125.106 125.106 117.095 8.011 RESID 246 (K): HA 4.475 4.475 4.667 -0.192 RESID 246 (K): CA 51.812 51.812 56.765 -4.953 RESID 246 (K): CB 33.996 33.996 34.858 -0.862 RESID 246 (K): H 8.498 8.498 8.228 0.270 RESID 247 (R): N 128.309 128.309 117.910 10.399 RESID 247 (R): HA 4.716 4.716 5.249 -0.533 RESID 247 (R): CA 53.080 53.080 55.437 -2.357 RESID 247 (R): CB 28.187 28.187 33.463 -5.276 RESID 247 (R): H 8.446 8.446 7.641 0.805 RESID 248 (V): N 121.880 121.880 119.838 2.042 RESID 248 (V): HA 4.810 4.810 4.494 0.316 RESID 248 (V): CA 56.320 56.320 59.885 -3.565 RESID 248 (V): CB 30.494 30.494 36.316 -5.822 RESID 248 (V): H 9.013 9.013 8.605 0.408 RESID 249 (E): N 122.036 122.036 125.334 -3.298 RESID 249 (E): HA 4.421 4.421 4.929 -0.508 RESID 249 (E): CA 51.500 51.500 54.870 -3.370 RESID 249 (E): CB 29.500 29.500 31.992 -2.492 RESID 249 (E): H 8.071 8.071 8.148 -0.077 RESID 250 (V): N 124.823 124.823 124.955 -0.132 RESID 250 (V): HA 5.013 5.013 4.998 0.015 RESID 250 (V): CA 57.420 57.420 61.637 -4.217 RESID 250 (V): CB 31.083 31.083 34.346 -3.263 RESID 250 (V): H 8.864 8.864 7.907 0.957 RESID 251 (K): N 124.108 124.108 124.619 -0.511 RESID 251 (K): HA 4.856 4.856 4.994 -0.138 RESID 251 (K): CA 50.475 50.475 53.303 -2.828 RESID 251 (K): CB 31.807 31.807 35.223 -3.416 RESID 251 (K): H 8.793 8.793 8.878 -0.085 RESID 253 (Y): N 125.100 125.100 123.728 1.372 RESID 253 (Y): HA 4.292 4.292 4.492 -0.200 RESID 253 (Y): CA 56.520 56.520 59.437 -2.917 RESID 253 (Y): CB 36.872 36.872 40.061 -3.189 RESID 253 (Y): H 8.458 8.458 8.398 0.060 N HA C CA CB H RESID 58 (E): 1.624 ----- ----- ----- ----- 0.149 RESID 59 (R): -0.299 ----- ----- ----- ----- -0.383 RESID 60 (V): 1.241 -0.402 ----- -2.161 -4.964 -0.318 RESID 61 (E): 1.476 -0.024 ----- -3.458 -2.400 -0.131 RESID 62 (R): 3.534 -0.362 ----- -0.569 -2.535 1.129 RESID 63 (Y): 3.816 0.295 ----- -2.882 -1.578 0.240 RESID 64 (S): -4.025 ----- ----- ----- ----- -0.472 RESID 65 (R): 1.150 -0.238 ----- -1.170 ----- -0.208 RESID 66 (K): -0.242 0.809 ----- -5.088 ----- 0.900 RESID 67 (V): 2.686 -0.418 ----- -2.812 -0.952 0.486 RESID 68 (F): -1.797 ----- ----- ----- -4.522 -1.703 RESID 69 (V): 6.436 0.172 ----- -4.430 -4.984 0.069 RESID 70 (G): 1.270 ----- ----- -4.984 ----- 0.522 RESID 71 (G): -0.367 ----- ----- -1.750 ----- -0.329 RESID 72 (L): -2.838 -0.430 ----- -3.029 -2.914 0.976 RESID 74 (P): ----- -0.062 ----- -3.069 ----- ----- RESID 75 (D): -4.008 -0.791 ----- -4.165 -7.059 -0.016 RESID 76 (I): -3.819 0.127 ----- -2.632 ----- -1.237 RESID 77 (D): 3.213 -0.208 ----- -4.327 -4.389 0.087 RESID 78 (E): 0.979 -0.502 ----- -2.251 -2.158 -0.538 RESID 79 (D): 3.275 -0.245 ----- ----- ----- -0.267 RESID 80 (E): 2.701 -0.047 ----- -3.343 -2.774 0.363 RESID 81 (I): 4.452 -0.525 ----- 0.286 -2.431 1.012 RESID 82 (T): -0.668 -0.535 ----- -1.781 -2.808 0.609 RESID 83 (A): 0.197 -0.386 ----- -1.650 -2.842 0.674 RESID 84 (S): -2.628 -0.255 ----- -2.782 -3.215 0.052 RESID 85 (F): -3.233 -0.087 ----- 1.685 ----- -0.964 RESID 86 (R): 0.870 ----- ----- ----- ----- 0.436 RESID 87 (R): 0.848 ----- ----- ----- ----- -0.482 RESID 88 (F): 0.460 -0.075 ----- -1.424 -6.697 -0.353 RESID 89 (G): 5.054 ----- ----- ----- ----- -0.341 RESID 90 (P): ----- -0.202 ----- -2.856 -2.778 ----- RESID 91 (L): 4.877 0.686 ----- -0.464 -4.567 0.341 RESID 92 (I): -2.583 -0.168 ----- -3.384 -2.181 -0.801 RESID 93 (V): 4.861 0.248 ----- ----- ----- 0.344 RESID 94 (D): 4.108 0.289 ----- ----- -1.381 1.223 RESID 95 (W): -2.198 -0.420 ----- ----- ----- -0.226 RESID 98 (K): 3.236 ----- ----- ----- ----- -0.036 RESID 100 (E): -2.230 ----- ----- ----- ----- -0.302 RESID 105 (F): 1.039 ----- ----- ----- ----- -0.811 RESID 108 (K): -0.052 ----- ----- ----- ----- 0.893 RESID 109 (G): -3.042 ----- ----- -2.153 ----- -1.193 RESID 110 (Y): -4.058 0.509 ----- -4.746 0.632 -0.379 RESID 111 (A): -3.100 -0.643 ----- -3.921 -3.760 -0.221 RESID 112 (F): -8.145 ----- ----- ----- ----- 0.151 RESID 113 (L): -2.714 -0.505 ----- -3.999 -7.861 1.079 RESID 114 (L): 12.003 -0.612 ----- -2.960 -7.351 -0.007 RESID 115 (F): 5.350 ----- ----- ----- ----- 0.150 RESID 116 (Q): 1.353 -0.106 ----- ----- ----- 0.730 RESID 117 (D): 1.685 0.057 ----- ----- ----- 0.631 RESID 118 (E): 7.829 -0.809 ----- ----- ----- 0.476 RESID 119 (S): 1.590 ----- ----- ----- ----- 0.824 RESID 120 (S): 3.297 -0.331 ----- -1.585 -2.155 -0.619 RESID 121 (V): -0.266 -1.064 ----- -2.900 -3.924 -0.928 RESID 122 (Q): -1.844 -0.520 ----- ----- ----- -0.423 RESID 123 (A): -1.830 -0.062 ----- ----- ----- -0.260 RESID 124 (L): 2.177 -1.288 ----- -2.844 -3.289 -0.647 RESID 125 (I): 2.773 -0.087 ----- -2.415 ----- 0.710 RESID 126 (D): -0.254 -0.149 ----- -1.991 -3.558 0.460 RESID 127 (A): 0.992 0.045 ----- -3.022 -0.844 0.028 RESID 128 (C): 1.654 -0.084 ----- 0.746 -4.506 0.230 RESID 129 (I): 0.620 0.039 ----- -4.993 -1.781 0.785 RESID 130 (E): 4.073 0.544 ----- -3.025 -4.679 0.017 RESID 131 (E): 7.489 -0.072 ----- -1.853 -3.392 0.473 RESID 133 (G): -0.404 ----- ----- -2.499 ----- 0.389 RESID 134 (K): 6.586 0.054 ----- -3.492 -0.572 0.660 RESID 135 (L): 3.056 ----- ----- ----- ----- 0.247 RESID 136 (Y): 0.012 0.168 ----- -3.159 -3.078 0.291 RESID 137 (L): 1.952 -0.096 ----- -2.050 -2.814 -0.202 RESID 138 (C): -1.742 0.446 ----- -2.920 -2.793 -0.609 RESID 139 (V): -4.343 0.053 ----- -4.948 -1.180 -0.185 RESID 140 (S): -1.662 0.985 ----- -6.011 0.382 0.054 RESID 141 (S): 5.161 ----- ----- ----- ----- 0.988 RESID 142 (P): ----- -0.469 ----- -0.603 -1.976 ----- RESID 143 (T): -8.344 ----- ----- ----- ----- -0.572 RESID 144 (I): 7.490 -0.106 ----- -2.824 -5.674 -0.068 RESID 145 (K): 1.647 -0.130 ----- -3.940 -5.588 0.107 RESID 146 (D): 3.956 -0.614 ----- -3.535 -3.864 -0.122 RESID 147 (K): 4.845 ----- ----- ----- ----- 0.868 RESID 149 (V): 10.541 -0.052 ----- ----- -4.729 0.790 RESID 150 (Q): -0.408 ----- ----- ----- -3.428 -0.216 RESID 151 (I): 3.924 ----- ----- ----- -6.889 -0.103 RESID 152 (R): 2.955 0.215 ----- -3.566 -2.784 0.635 RESID 153 (P): ----- -0.568 ----- -3.178 -2.898 ----- RESID 154 (W): 4.512 0.107 ----- -3.155 -4.069 2.564 RESID 155 (N): 5.030 -0.045 ----- -1.330 -1.330 0.537 RESID 156 (L): 5.448 -0.639 ----- -1.856 -2.866 0.465 RESID 157 (S): 0.294 -0.239 ----- -1.964 -3.382 0.797 RESID 158 (D): 0.243 0.005 ----- -1.621 -4.899 -0.004 RESID 159 (S): -3.506 0.136 ----- -3.801 -2.781 -0.284 RESID 160 (D): 0.787 0.132 ----- -1.347 2.192 -0.621 RESID 161 (F): 0.984 -0.482 ----- ----- -1.993 0.452 RESID 162 (V): 3.887 -0.547 ----- -3.366 -4.544 -0.752 RESID 163 (M): 2.845 -0.937 ----- -1.819 -3.031 -1.636 RESID 164 (D): -1.540 -0.215 ----- ----- -4.838 -0.023 RESID 166 (S): 0.459 -0.213 ----- -2.920 -3.175 -0.139 RESID 167 (Q): 1.503 -0.196 ----- ----- -4.207 -0.722 RESID 168 (P): ----- -0.281 ----- -3.562 -3.495 ----- RESID 169 (L): 2.302 -0.805 ----- -2.715 -4.379 -0.025 RESID 170 (D): 2.494 ----- ----- ----- ----- 0.251 RESID 171 (P): ----- -0.322 ----- -2.289 -2.738 ----- RESID 172 (R): 0.065 -0.317 ----- -1.526 -3.248 -0.683 RESID 173 (K): 0.334 -1.252 ----- -1.879 -2.901 -0.633 RESID 174 (T): -0.189 0.776 ----- -4.676 -3.576 -0.382 RESID 175 (I): -1.647 0.592 ----- -3.758 -6.169 0.433 RESID 176 (F): -0.794 -0.382 ----- -1.964 -4.056 -0.030 RESID 177 (V): 2.265 -0.007 ----- -3.319 -5.132 0.173 RESID 178 (G): 1.855 ----- ----- -1.765 ----- 0.324 RESID 179 (G): 5.946 ----- ----- -2.449 ----- -0.481 RESID 180 (V): 1.343 -0.871 ----- -1.964 -1.732 -0.791 RESID 181 (P): ----- -0.250 ----- -4.651 ----- ----- RESID 182 (R): 7.620 ----- ----- ----- ----- 1.098 RESID 183 (P): ----- -0.110 ----- -2.459 -2.883 ----- RESID 184 (L): -2.959 -0.923 ----- 0.503 -3.556 -0.981 RESID 185 (R): 2.592 0.400 ----- ----- ----- -0.380 RESID 186 (A): 6.274 -0.463 ----- 0.958 -2.581 0.574 RESID 187 (V): -3.583 -0.621 ----- -5.009 -4.280 0.642 RESID 188 (E): 1.409 0.088 ----- -3.382 -2.540 -2.302 RESID 189 (L): -0.513 -0.383 ----- -2.687 -3.218 -0.371 RESID 190 (A): -1.842 -0.578 ----- -2.330 -2.818 0.662 RESID 191 (M): -0.336 -0.362 ----- -2.022 -3.349 0.447 RESID 192 (I): 3.513 -0.414 ----- -1.929 -1.763 0.497 RESID 193 (M): -1.738 0.183 ----- -2.793 -1.960 0.033 RESID 194 (D): 4.561 -0.288 ----- -1.020 -1.144 0.978 RESID 195 (R): 0.526 -0.264 ----- -2.251 -3.110 0.447 RESID 196 (L): 1.959 -0.555 ----- -1.541 -2.220 -0.515 RESID 197 (Y): -1.312 0.065 ----- -3.116 -1.569 0.447 RESID 198 (G): 3.784 ----- ----- -4.014 ----- -0.081 RESID 199 (G): -5.437 ----- ----- -1.048 ----- -0.868 RESID 200 (V): 4.496 0.232 ----- -2.691 -3.442 0.419 RESID 201 (C): -6.175 0.148 ----- -5.523 -3.989 0.342 RESID 202 (Y): 7.965 0.199 ----- -2.127 -1.951 -0.020 RESID 203 (A): 4.950 0.636 ----- -3.306 -1.734 0.862 RESID 204 (G): 2.927 ----- ----- -3.533 ----- 0.614 RESID 205 (I): 7.053 ----- ----- ----- -4.060 1.052 RESID 206 (D): 10.605 0.126 ----- -5.044 -1.785 0.084 RESID 207 (T): 3.077 0.502 ----- ----- -0.525 0.732 RESID 208 (D): 4.698 -0.244 ----- -1.629 -5.392 0.517 RESID 210 (E): -2.208 0.028 ----- -3.298 -2.727 -0.539 RESID 211 (L): 7.243 -0.435 ----- -3.196 ----- 2.180 RESID 212 (K): 4.184 -0.070 ----- -3.951 ----- -0.171 RESID 213 (Y): -0.162 ----- ----- ----- ----- -0.297 RESID 215 (K): -1.491 -0.232 ----- -3.312 ----- -0.555 RESID 216 (G): 2.191 ----- ----- -2.697 ----- 0.618 RESID 217 (A): 0.132 1.091 ----- ----- ----- -0.738 RESID 218 (G): 1.141 ----- ----- -1.225 ----- 0.181 RESID 219 (R): 2.435 0.341 ----- -3.634 -1.867 0.531 RESID 220 (V): -0.170 0.002 ----- -3.246 ----- -0.255 RESID 221 (A): 6.202 -0.171 ----- -3.477 -1.150 0.086 RESID 222 (F): 2.064 0.766 ----- -2.034 1.363 0.146 RESID 223 (S): -5.764 1.393 ----- -4.207 0.494 2.406 RESID 224 (N): -2.295 0.150 ----- -3.895 ----- -1.044 RESID 226 (Q): -0.121 -0.116 ----- -1.331 -3.851 -0.728 RESID 227 (S): 5.881 -0.279 ----- -0.936 -2.218 0.313 RESID 228 (Y): -1.753 -0.830 ----- -2.342 -2.824 -1.303 RESID 229 (I): -0.191 0.072 ----- -2.394 -2.145 1.092 RESID 230 (A): 4.502 -0.197 ----- ----- ----- 0.044 RESID 231 (A): 2.810 -1.731 ----- -2.199 -3.991 -0.292 RESID 232 (I): -4.674 -0.756 ----- -1.444 -5.481 0.152 RESID 233 (S): 1.320 -0.342 ----- -1.798 -3.079 0.182 RESID 234 (A): 1.390 -0.160 ----- -1.645 -3.204 -0.852 RESID 235 (R): -1.668 -0.227 ----- -0.487 -2.937 -1.364 RESID 236 (F): 3.425 -0.189 ----- -3.914 -3.952 0.302 RESID 237 (V): 1.604 -0.271 ----- -3.444 -3.649 0.070 RESID 238 (Q): 4.213 -0.254 ----- -4.138 -3.927 0.232 RESID 239 (L): 8.246 -0.427 ----- -3.001 -5.349 0.902 RESID 240 (Q): 3.630 0.475 ----- -4.229 -1.999 -0.975 RESID 241 (H): 7.098 -0.377 ----- -1.895 -3.081 0.562 RESID 244 (I): 2.023 -0.364 ----- -3.104 -4.275 0.591 RESID 245 (D): 4.283 0.155 ----- -4.048 -4.376 -0.613 RESID 246 (K): 8.011 -0.192 ----- -4.953 -0.862 0.270 RESID 247 (R): 10.399 -0.533 ----- -2.357 -5.276 0.805 RESID 248 (V): 2.042 0.316 ----- -3.565 -5.822 0.408 RESID 249 (E): -3.298 -0.508 ----- -3.370 -2.492 -0.077 RESID 250 (V): -0.132 0.015 ----- -4.217 -3.263 0.957 RESID 251 (K): -0.511 -0.138 ----- -2.828 -3.416 -0.085 RESID 253 (Y): 1.372 -0.200 ----- -2.917 -3.189 0.060 DATA CS_STAT_INFO N RMS: 3.909 ppm Count: 169 Average Difference: -1.525 +/- 3.610 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 164 Average Difference: 0.161 +/- 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: 3.035 ppm Count: 136 Average Difference: 2.730 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 3.577 ppm Count: 124 Average Difference: 3.164 +/- 1.676 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 169 Average Difference: -0.074 +/- 0.701 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 38.508 -3.149 RESID 58 (E): N 121.271 121.271 118.902 2.369 RESID 58 (E): H 8.290 8.290 8.399 -0.109 RESID 59 (R): N 123.406 123.406 122.266 1.140 RESID 59 (R): H 8.218 8.218 8.498 -0.280 RESID 60 (V): N 124.100 124.100 118.128 5.972 RESID 60 (V): HA 3.993 3.993 4.553 -0.560 RESID 60 (V): CA 58.790 58.790 60.496 -1.706 RESID 60 (V): CB 29.699 29.699 35.396 -5.697 RESID 60 (V): H 8.076 8.076 8.139 -0.063 RESID 61 (E): N 125.900 125.900 119.587 6.313 RESID 61 (E): HA 4.107 4.107 4.740 -0.633 RESID 61 (E): CA 53.580 53.580 56.113 -2.533 RESID 61 (E): CB 27.290 27.290 30.549 -3.259 RESID 61 (E): H 8.305 8.305 8.547 -0.242 RESID 62 (R): N 123.400 123.400 118.234 5.166 RESID 62 (R): HA 4.225 4.225 4.344 -0.119 RESID 62 (R): CA 52.600 52.600 56.627 -4.027 RESID 62 (R): CB 30.054 30.054 29.907 0.147 RESID 62 (R): H 8.794 8.794 8.121 0.673 RESID 63 (Y): N 120.324 120.324 118.724 1.600 RESID 63 (Y): HA 5.524 5.524 5.441 0.083 RESID 63 (Y): CA 53.450 53.450 56.541 -3.091 RESID 63 (Y): CB 39.989 39.989 41.007 -1.018 RESID 63 (Y): H 8.714 8.714 7.582 1.132 RESID 64 (S): N 111.734 111.734 115.783 -4.049 RESID 64 (S): H 8.518 8.518 8.795 -0.277 RESID 65 (R): N 126.831 126.831 125.064 1.767 RESID 65 (R): HA 4.075 4.075 4.570 -0.495 RESID 65 (R): CA 55.910 55.910 56.137 -0.227 RESID 65 (R): H 8.835 8.835 8.852 -0.017 RESID 66 (K): N 121.273 121.273 123.363 -2.090 RESID 66 (K): HA 5.162 5.162 4.275 0.887 RESID 66 (K): CA 51.730 51.730 54.840 -3.110 RESID 66 (K): H 8.170 8.170 7.425 0.745 RESID 67 (V): N 127.500 127.500 123.208 4.292 RESID 67 (V): HA 4.258 4.258 4.184 0.074 RESID 67 (V): CA 58.100 58.100 62.997 -4.897 RESID 67 (V): CB 33.200 33.200 31.582 1.618 RESID 67 (V): H 9.276 9.276 7.639 1.637 RESID 68 (F): N 128.235 128.235 129.951 -1.716 RESID 68 (F): CB 37.065 37.065 41.424 -4.359 RESID 68 (F): H 7.362 7.362 8.584 -1.222 RESID 69 (V): N 127.600 127.600 123.818 3.782 RESID 69 (V): HA 5.073 5.073 4.815 0.258 RESID 69 (V): CA 55.842 55.842 60.200 -4.358 RESID 69 (V): CB 30.605 30.605 33.964 -3.359 RESID 69 (V): H 8.008 8.008 7.909 0.099 RESID 70 (G): N 110.749 110.749 113.665 -2.916 RESID 70 (G): CA 41.222 41.222 44.665 -3.443 RESID 70 (G): H 8.728 8.728 8.430 0.298 RESID 71 (G): N 109.222 109.222 108.530 0.692 RESID 71 (G): CA 42.774 42.774 44.527 -1.753 RESID 71 (G): H 7.905 7.905 7.709 0.196 RESID 72 (L): N 119.900 119.900 123.367 -3.467 RESID 72 (L): HA 3.945 3.945 4.567 -0.622 RESID 72 (L): CA 50.380 50.380 51.426 -1.046 RESID 72 (L): CB 37.845 37.845 45.083 -7.238 RESID 72 (L): H 8.340 8.340 8.307 0.033 RESID 74 (P): HA 4.199 4.199 4.259 -0.060 RESID 74 (P): CA 60.806 60.806 64.280 -3.474 RESID 75 (D): N 115.230 115.230 115.569 -0.339 RESID 75 (D): HA 3.923 3.923 4.550 -0.627 RESID 75 (D): CA 49.240 49.240 52.237 -2.997 RESID 75 (D): CB 35.792 35.792 41.138 -5.346 RESID 75 (D): H 8.196 8.196 7.712 0.484 RESID 76 (I): N 119.108 119.108 121.410 -2.302 RESID 76 (I): HA 4.485 4.485 3.992 0.493 RESID 76 (I): CA 57.170 57.170 62.072 -4.902 RESID 76 (I): H 6.844 6.844 7.291 -0.447 RESID 77 (D): N 125.800 125.800 125.954 -0.154 RESID 77 (D): HA 4.815 4.815 4.777 0.038 RESID 77 (D): CA 48.730 48.730 52.935 -4.205 RESID 77 (D): CB 39.543 39.543 44.122 -4.579 RESID 77 (D): H 8.060 8.060 7.997 0.063 RESID 78 (E): N 118.813 118.813 122.196 -3.383 RESID 78 (E): HA 3.763 3.763 4.140 -0.377 RESID 78 (E): CA 57.470 57.470 60.488 -3.018 RESID 78 (E): CB 27.327 27.327 30.079 -2.752 RESID 78 (E): H 8.575 8.575 9.020 -0.445 RESID 79 (D): N 122.700 122.700 118.043 4.657 RESID 79 (D): HA 4.342 4.342 4.495 -0.153 RESID 79 (D): H 8.460 8.460 8.052 0.408 RESID 80 (E): N 123.900 123.900 120.568 3.332 RESID 80 (E): HA 4.151 4.151 4.211 -0.060 RESID 80 (E): CA 55.570 55.570 58.851 -3.281 RESID 80 (E): CB 26.852 26.852 29.695 -2.843 RESID 80 (E): H 8.473 8.473 8.030 0.443 RESID 81 (I): N 123.203 123.203 119.909 3.294 RESID 81 (I): HA 3.524 3.524 3.955 -0.431 RESID 81 (I): CA 63.642 63.642 63.481 0.161 RESID 81 (I): CB 34.980 34.980 37.502 -2.522 RESID 81 (I): H 8.761 8.761 8.114 0.647 RESID 82 (T): N 116.713 116.713 116.851 -0.138 RESID 82 (T): HA 3.575 3.575 4.227 -0.652 RESID 82 (T): CA 65.120 65.120 66.538 -1.418 RESID 82 (T): CB 65.487 65.487 68.543 -3.056 RESID 82 (T): H 8.356 8.356 7.905 0.451 RESID 83 (A): N 122.171 122.171 121.472 0.699 RESID 83 (A): HA 3.923 3.923 4.537 -0.614 RESID 83 (A): CA 52.224 52.224 53.163 -0.939 RESID 83 (A): CB 15.333 15.333 18.957 -3.624 RESID 83 (A): H 8.202 8.202 7.383 0.819 RESID 84 (S): N 113.950 113.950 115.980 -2.030 RESID 84 (S): HA 4.127 4.127 4.217 -0.090 RESID 84 (S): CA 58.935 58.935 61.587 -2.652 RESID 84 (S): CB 60.477 60.477 63.301 -2.824 RESID 84 (S): H 7.748 7.748 7.549 0.199 RESID 85 (F): N 115.524 115.524 118.942 -3.418 RESID 85 (F): HA 4.812 4.812 4.405 0.407 RESID 85 (F): CA 56.301 56.301 57.742 -1.441 RESID 85 (F): H 7.443 7.443 7.335 0.108 RESID 86 (R): N 122.590 122.590 119.525 3.065 RESID 86 (R): H 8.087 8.087 8.481 -0.394 RESID 87 (R): N 118.400 118.400 117.904 0.496 RESID 87 (R): H 7.807 7.807 7.823 -0.016 RESID 88 (F): N 119.507 119.507 118.559 0.948 RESID 88 (F): HA 4.457 4.457 4.435 0.022 RESID 88 (F): CA 56.130 56.130 58.094 -1.964 RESID 88 (F): CB 35.540 35.540 38.912 -3.372 RESID 88 (F): H 7.627 7.627 7.750 -0.123 RESID 89 (G): N 111.571 111.571 111.881 -0.310 RESID 89 (G): H 7.645 7.645 8.397 -0.752 RESID 90 (P): HA 4.228 4.228 4.470 -0.242 RESID 90 (P): CA 60.609 60.609 64.401 -3.792 RESID 90 (P): CB 28.992 28.992 31.864 -2.872 RESID 91 (L): N 121.878 121.878 118.514 3.364 RESID 91 (L): HA 4.968 4.968 5.271 -0.303 RESID 91 (L): CA 52.490 52.490 52.862 -0.372 RESID 91 (L): CB 40.648 40.648 46.453 -5.805 RESID 91 (L): H 7.992 7.992 7.978 0.014 RESID 92 (I): N 116.400 116.400 119.365 -2.965 RESID 92 (I): HA 4.288 4.288 4.568 -0.280 RESID 92 (I): CA 56.923 56.923 58.990 -2.067 RESID 92 (I): CB 38.873 38.873 41.413 -2.540 RESID 92 (I): H 7.601 7.601 8.821 -1.220 RESID 93 (V): N 123.826 123.826 119.191 4.635 RESID 93 (V): HA 4.626 4.626 4.625 0.001 RESID 93 (V): H 8.412 8.412 8.275 0.137 RESID 94 (D): N 126.401 126.401 122.043 4.358 RESID 94 (D): HA 4.635 4.635 4.500 0.135 RESID 94 (D): CB 43.133 43.133 44.148 -1.015 RESID 94 (D): H 9.072 9.072 8.293 0.779 RESID 95 (W): N 118.737 118.737 122.632 -3.895 RESID 95 (W): HA 4.782 4.782 5.191 -0.409 RESID 95 (W): H 7.724 7.724 8.009 -0.285 RESID 98 (K): N 124.200 124.200 122.075 2.125 RESID 98 (K): H 7.734 7.734 7.745 -0.011 RESID 100 (E): N 117.500 117.500 119.049 -1.549 RESID 100 (E): H 8.040 8.040 8.403 -0.363 RESID 105 (F): N 118.793 118.793 117.924 0.869 RESID 105 (F): H 7.483 7.483 7.470 0.013 RESID 108 (K): N 117.810 117.810 119.276 -1.466 RESID 108 (K): H 8.146 8.146 8.469 -0.323 RESID 109 (G): N 106.220 106.220 108.600 -2.380 RESID 109 (G): CA 43.230 43.230 44.217 -0.987 RESID 109 (G): H 7.186 7.186 7.784 -0.598 RESID 110 (Y): N 115.198 115.198 118.165 -2.967 RESID 110 (Y): HA 5.310 5.310 4.652 0.658 RESID 110 (Y): CA 51.670 51.670 56.072 -4.402 RESID 110 (Y): CB 38.773 38.773 39.363 -0.590 RESID 110 (Y): H 6.865 6.865 7.877 -1.012 RESID 111 (A): N 120.226 120.226 119.717 0.509 RESID 111 (A): HA 4.269 4.269 4.855 -0.586 RESID 111 (A): CA 47.309 47.309 51.335 -4.026 RESID 111 (A): CB 19.454 19.454 22.865 -3.411 RESID 111 (A): H 8.583 8.583 8.275 0.308 RESID 112 (F): N 114.600 114.600 117.019 -2.419 RESID 112 (F): H 9.000 9.000 8.422 0.578 RESID 113 (L): N 121.652 121.652 118.051 3.601 RESID 113 (L): HA 4.274 4.274 5.156 -0.882 RESID 113 (L): CA 49.340 49.340 54.139 -4.798 RESID 113 (L): CB 37.780 37.780 46.088 -8.308 RESID 113 (L): H 9.131 9.131 8.397 0.734 RESID 114 (L): N 124.996 124.996 113.724 11.272 RESID 114 (L): HA 4.768 4.768 4.536 0.232 RESID 114 (L): CA 50.230 50.230 52.890 -2.660 RESID 114 (L): CB 37.780 37.780 45.559 -7.779 RESID 114 (L): H 8.770 8.770 8.631 0.139 RESID 115 (F): N 125.100 125.100 115.804 9.296 RESID 115 (F): H 8.474 8.474 7.506 0.968 RESID 116 (Q): N 122.313 122.313 118.037 4.276 RESID 116 (Q): HA 3.894 3.894 4.255 -0.361 RESID 116 (Q): H 8.074 8.074 8.655 -0.581 RESID 117 (D): N 117.800 117.800 120.968 -3.168 RESID 117 (D): HA 4.948 4.948 4.699 0.249 RESID 117 (D): H 8.815 8.815 8.366 0.449 RESID 118 (E): N 126.573 126.573 123.374 3.199 RESID 118 (E): HA 3.708 3.708 4.135 -0.427 RESID 118 (E): H 9.228 9.228 8.142 1.086 RESID 119 (S): N 116.603 116.603 115.196 1.407 RESID 119 (S): H 8.842 8.842 7.889 0.953 RESID 120 (S): N 120.418 120.418 117.464 2.954 RESID 120 (S): HA 4.055 4.055 4.403 -0.348 RESID 120 (S): CA 58.870 58.870 59.924 -1.054 RESID 120 (S): CB 60.604 60.604 62.889 -2.285 RESID 120 (S): H 7.585 7.585 7.935 -0.350 RESID 121 (V): N 120.811 120.811 122.869 -2.058 RESID 121 (V): HA 2.784 2.784 3.731 -0.947 RESID 121 (V): CA 63.281 63.281 66.585 -3.304 RESID 121 (V): CB 27.795 27.795 31.622 -3.826 RESID 121 (V): H 7.278 7.278 7.353 -0.075 RESID 122 (Q): N 117.760 117.760 119.257 -1.497 RESID 122 (Q): HA 3.598 3.598 3.911 -0.313 RESID 122 (Q): H 7.085 7.085 7.692 -0.607 RESID 123 (A): N 120.859 120.859 122.188 -1.329 RESID 123 (A): HA 4.038 4.038 4.073 -0.035 RESID 123 (A): H 7.189 7.189 7.410 -0.221 RESID 124 (L): N 121.200 121.200 119.024 2.176 RESID 124 (L): HA 2.632 2.632 4.006 -1.374 RESID 124 (L): CA 54.190 54.190 57.355 -3.165 RESID 124 (L): CB 37.795 37.795 41.411 -3.616 RESID 124 (L): H 7.422 7.422 8.069 -0.647 RESID 125 (I): N 121.069 121.069 117.462 3.607 RESID 125 (I): HA 3.353 3.353 3.746 -0.393 RESID 125 (I): CA 62.708 62.708 64.463 -1.755 RESID 125 (I): H 7.998 7.998 7.549 0.449 RESID 126 (D): N 119.629 119.629 118.690 0.939 RESID 126 (D): HA 4.268 4.268 4.506 -0.238 RESID 126 (D): CA 53.740 53.740 55.087 -1.347 RESID 126 (D): CB 37.669 37.669 41.453 -3.784 RESID 126 (D): H 8.093 8.093 7.542 0.551 RESID 127 (A): N 121.521 121.521 121.368 0.153 RESID 127 (A): HA 4.375 4.375 4.469 -0.094 RESID 127 (A): CA 49.382 49.382 52.084 -2.703 RESID 127 (A): CB 17.572 17.572 18.370 -0.798 RESID 127 (A): H 7.401 7.401 7.469 -0.068 RESID 128 (C): N 117.604 117.604 115.803 1.801 RESID 128 (C): HA 4.513 4.513 4.808 -0.295 RESID 128 (C): CA 58.740 58.740 56.300 2.440 RESID 128 (C): CB 27.155 27.155 30.010 -2.855 RESID 128 (C): H 7.317 7.317 7.201 0.116 RESID 129 (I): N 121.508 121.508 120.675 0.833 RESID 129 (I): HA 4.278 4.278 4.247 0.031 RESID 129 (I): CA 57.170 57.170 62.263 -5.093 RESID 129 (I): CB 37.118 37.118 38.742 -1.624 RESID 129 (I): H 8.959 8.959 8.204 0.755 RESID 130 (E): N 127.148 127.148 122.636 4.512 RESID 130 (E): HA 5.313 5.313 4.768 0.545 RESID 130 (E): CA 51.701 51.701 54.741 -3.040 RESID 130 (E): CB 28.511 28.511 33.136 -4.625 RESID 130 (E): H 8.393 8.393 8.384 0.009 RESID 131 (E): N 127.652 127.652 120.014 7.638 RESID 131 (E): HA 4.456 4.456 4.574 -0.118 RESID 131 (E): CA 53.082 53.082 54.508 -1.426 RESID 131 (E): CB 29.669 29.669 32.220 -2.551 RESID 131 (E): H 9.126 9.126 8.540 0.586 RESID 133 (G): N 104.859 104.859 105.077 -0.218 RESID 133 (G): CA 42.577 42.577 45.077 -2.500 RESID 133 (G): H 8.791 8.791 8.428 0.363 RESID 134 (K): N 122.658 122.658 116.094 6.564 RESID 134 (K): HA 4.407 4.407 4.405 0.002 RESID 134 (K): CA 51.842 51.842 55.316 -3.474 RESID 134 (K): CB 33.345 33.345 33.948 -0.603 RESID 134 (K): H 7.808 7.808 7.171 0.637 RESID 135 (L): N 121.163 121.163 118.496 2.667 RESID 135 (L): H 8.109 8.109 7.855 0.254 RESID 136 (Y): N 117.663 117.663 119.888 -2.225 RESID 136 (Y): HA 5.690 5.690 5.452 0.238 RESID 136 (Y): CA 53.749 53.749 56.927 -3.178 RESID 136 (Y): CB 39.997 39.997 41.792 -1.795 RESID 136 (Y): H 8.893 8.893 8.747 0.146 RESID 137 (L): N 122.600 122.600 121.627 0.973 RESID 137 (L): HA 4.698 4.698 4.811 -0.113 RESID 137 (L): CA 50.890 50.890 53.337 -2.447 RESID 137 (L): CB 43.361 43.361 46.215 -2.854 RESID 137 (L): H 8.672 8.672 9.124 -0.452 RESID 138 (C): N 122.716 122.716 122.935 -0.219 RESID 138 (C): HA 4.979 4.979 4.515 0.464 RESID 138 (C): CA 56.767 56.767 59.462 -2.695 RESID 138 (C): CB 25.374 25.374 25.644 -0.270 RESID 138 (C): H 8.351 8.351 8.914 -0.562 RESID 139 (V): N 120.003 120.003 122.683 -2.680 RESID 139 (V): HA 4.358 4.358 4.323 0.035 RESID 139 (V): CA 57.270 57.270 62.118 -4.848 RESID 139 (V): CB 32.351 32.351 33.428 -1.077 RESID 139 (V): H 8.504 8.504 7.956 0.548 RESID 140 (S): N 117.330 117.330 116.457 0.873 RESID 140 (S): HA 5.279 5.279 4.545 0.734 RESID 140 (S): CA 54.327 54.327 57.555 -3.228 RESID 140 (S): CB 62.714 62.714 61.604 1.110 RESID 140 (S): H 8.230 8.230 8.462 -0.232 RESID 141 (S): N 123.696 123.696 116.946 6.750 RESID 141 (S): H 9.237 9.237 7.847 1.390 RESID 142 (P): HA 4.152 4.152 4.583 -0.431 RESID 142 (P): CA 62.677 62.677 63.073 -0.396 RESID 142 (P): CB 29.152 29.152 31.902 -2.750 RESID 143 (T): N 104.358 104.358 109.387 -5.029 RESID 143 (T): H 7.663 7.663 8.236 -0.573 RESID 144 (I): N 125.490 125.490 120.978 4.512 RESID 144 (I): HA 4.176 4.176 4.022 0.154 RESID 144 (I): CA 57.360 57.360 61.943 -4.583 RESID 144 (I): CB 36.030 36.030 38.125 -2.095 RESID 144 (I): H 7.465 7.465 7.603 -0.138 RESID 145 (K): N 125.943 125.943 119.131 6.812 RESID 145 (K): HA 4.402 4.402 4.048 0.354 RESID 145 (K): CA 51.420 51.420 57.169 -5.748 RESID 145 (K): CB 29.784 29.784 30.619 -0.835 RESID 145 (K): H 8.266 8.266 7.842 0.424 RESID 146 (D): N 123.335 123.335 120.523 2.812 RESID 146 (D): HA 3.794 3.794 4.632 -0.838 RESID 146 (D): CA 52.220 52.220 52.811 -0.591 RESID 146 (D): CB 36.573 36.573 41.199 -4.626 RESID 146 (D): H 8.676 8.676 8.225 0.451 RESID 147 (K): N 123.100 123.100 117.617 5.483 RESID 147 (K): H 8.487 8.487 8.118 0.369 RESID 149 (V): N 124.600 124.600 117.594 7.006 RESID 149 (V): HA 4.626 4.626 4.618 0.008 RESID 149 (V): CB 29.903 29.903 33.960 -4.057 RESID 149 (V): H 9.108 9.108 8.505 0.603 RESID 150 (Q): N 124.500 124.500 125.564 -1.064 RESID 150 (Q): CB 26.432 26.432 30.286 -3.854 RESID 150 (Q): H 8.518 8.518 8.753 -0.235 RESID 151 (I): N 128.000 128.000 126.415 1.585 RESID 151 (I): CB 34.305 34.305 42.343 -8.038 RESID 151 (I): H 8.402 8.402 8.577 -0.175 RESID 152 (R): N 127.200 127.200 124.492 2.708 RESID 152 (R): HA 5.146 5.146 5.034 0.112 RESID 152 (R): CA 49.680 49.680 53.360 -3.680 RESID 152 (R): CB 29.767 29.767 31.814 -2.047 RESID 152 (R): H 9.351 9.351 8.512 0.839 RESID 153 (P): HA 5.021 5.021 4.836 0.185 RESID 153 (P): CA 59.003 59.003 62.780 -3.777 RESID 153 (P): CB 30.357 30.357 33.355 -2.998 RESID 154 (W): N 125.145 125.145 119.130 6.015 RESID 154 (W): HA 5.030 5.030 4.939 0.091 RESID 154 (W): CA 53.310 53.310 56.648 -3.338 RESID 154 (W): CB 29.024 29.024 33.782 -4.758 RESID 154 (W): H 10.691 10.691 8.055 2.636 RESID 155 (N): N 129.000 129.000 121.201 7.799 RESID 155 (N): HA 4.451 4.451 4.436 0.015 RESID 155 (N): CA 49.450 49.450 51.435 -1.985 RESID 155 (N): CB 35.636 35.636 37.425 -1.789 RESID 155 (N): H 8.148 8.148 7.583 0.565 RESID 156 (L): N 124.700 124.700 123.441 1.259 RESID 156 (L): HA 4.121 4.121 4.521 -0.401 RESID 156 (L): CA 54.280 54.280 57.262 -2.982 RESID 156 (L): CB 38.090 38.090 41.818 -3.728 RESID 156 (L): H 8.275 8.275 8.463 -0.188 RESID 157 (S): N 113.315 113.315 111.670 1.645 RESID 157 (S): HA 4.210 4.210 4.773 -0.563 RESID 157 (S): CA 57.310 57.310 57.507 -0.197 RESID 157 (S): CB 60.121 60.121 63.288 -3.167 RESID 157 (S): H 8.505 8.505 8.019 0.486 RESID 158 (D): N 120.177 120.177 120.869 -0.692 RESID 158 (D): HA 4.830 4.830 4.700 0.130 RESID 158 (D): CA 52.414 52.414 54.715 -2.301 RESID 158 (D): CB 37.319 37.319 42.569 -5.250 RESID 158 (D): H 7.715 7.715 7.671 0.044 RESID 159 (S): N 112.200 112.200 115.243 -3.043 RESID 159 (S): HA 4.420 4.420 4.321 0.099 RESID 159 (S): CA 57.730 57.730 61.027 -3.297 RESID 159 (S): CB 61.028 61.028 63.562 -2.534 RESID 159 (S): H 7.582 7.582 7.521 0.061 RESID 160 (D): N 119.564 119.564 120.582 -1.018 RESID 160 (D): HA 5.259 5.259 4.738 0.521 RESID 160 (D): CA 51.530 51.530 54.394 -2.864 RESID 160 (D): CB 43.621 43.621 41.235 2.386 RESID 160 (D): H 7.300 7.300 7.637 -0.337 RESID 161 (F): N 121.500 121.500 123.818 -2.318 RESID 161 (F): HA 4.569 4.569 4.661 -0.092 RESID 161 (F): CB 38.575 38.575 42.073 -3.498 RESID 161 (F): H 8.699 8.699 8.713 -0.014 RESID 162 (V): N 129.301 129.301 122.497 6.804 RESID 162 (V): HA 3.832 3.832 4.330 -0.498 RESID 162 (V): CA 58.855 58.855 61.305 -2.450 RESID 162 (V): CB 28.671 28.671 35.082 -6.411 RESID 162 (V): H 8.020 8.020 8.446 -0.426 RESID 163 (M): N 128.410 128.410 125.728 2.682 RESID 163 (M): HA 3.818 3.818 4.739 -0.921 RESID 163 (M): CA 53.767 53.767 54.198 -0.431 RESID 163 (M): CB 31.896 31.896 33.612 -1.716 RESID 163 (M): H 7.214 7.214 9.042 -1.828 RESID 164 (D): N 116.727 116.727 120.620 -3.893 RESID 164 (D): HA 4.582 4.582 4.649 -0.067 RESID 164 (D): CB 38.718 38.718 41.494 -2.776 RESID 164 (D): H 7.721 7.721 8.091 -0.370 RESID 166 (S): N 116.619 116.619 115.144 1.475 RESID 166 (S): HA 4.194 4.194 4.543 -0.349 RESID 166 (S): CA 56.808 56.808 58.706 -1.898 RESID 166 (S): CB 60.731 60.731 64.293 -3.562 RESID 166 (S): H 8.310 8.310 8.375 -0.065 RESID 167 (Q): N 121.164 121.164 120.517 0.647 RESID 167 (Q): HA 4.612 4.612 4.838 -0.226 RESID 167 (Q): CB 26.455 26.455 31.544 -5.089 RESID 167 (Q): H 6.936 6.936 7.887 -0.951 RESID 168 (P): HA 4.191 4.191 4.518 -0.327 RESID 168 (P): CA 58.869 58.869 62.605 -3.736 RESID 168 (P): CB 28.862 28.862 32.707 -3.845 RESID 169 (L): N 123.552 123.552 121.624 1.928 RESID 169 (L): HA 3.758 3.758 4.624 -0.866 RESID 169 (L): CA 51.798 51.798 54.486 -2.688 RESID 169 (L): CB 37.603 37.603 41.869 -4.266 RESID 169 (L): H 8.168 8.168 8.372 -0.204 RESID 170 (D): N 125.918 125.918 123.065 2.853 RESID 170 (D): H 8.414 8.414 8.083 0.331 RESID 171 (P): HA 4.082 4.082 4.479 -0.397 RESID 171 (P): CA 62.190 62.190 64.509 -2.319 RESID 171 (P): CB 29.457 29.457 32.008 -2.551 RESID 172 (R): N 114.928 114.928 116.800 -1.872 RESID 172 (R): HA 4.050 4.050 4.271 -0.221 RESID 172 (R): CA 54.401 54.401 57.977 -3.576 RESID 172 (R): CB 26.160 26.160 30.296 -4.136 RESID 172 (R): H 7.914 7.914 8.218 -0.304 RESID 173 (K): N 117.412 117.412 116.836 0.576 RESID 173 (K): HA 3.282 3.282 4.529 -1.247 RESID 173 (K): CA 52.416 52.416 55.509 -3.093 RESID 173 (K): CB 30.367 30.367 34.180 -3.813 RESID 173 (K): H 7.401 7.401 7.852 -0.451 RESID 174 (T): N 116.695 116.695 116.764 -0.069 RESID 174 (T): HA 5.483 5.483 4.619 0.864 RESID 174 (T): CA 58.529 58.529 63.801 -5.272 RESID 174 (T): CB 66.690 66.690 70.186 -3.496 RESID 174 (T): H 6.913 6.913 7.272 -0.359 RESID 175 (I): N 119.419 119.419 121.947 -2.528 RESID 175 (I): HA 5.138 5.138 4.743 0.395 RESID 175 (I): CA 56.590 56.590 60.035 -3.446 RESID 175 (I): CB 36.499 36.499 42.811 -6.312 RESID 175 (I): H 9.448 9.448 9.057 0.391 RESID 176 (F): N 124.147 124.147 125.000 -0.853 RESID 176 (F): HA 4.932 4.932 5.058 -0.126 RESID 176 (F): CA 53.947 53.947 55.673 -1.726 RESID 176 (F): CB 39.305 39.305 43.008 -3.703 RESID 176 (F): H 9.429 9.429 9.410 0.019 RESID 177 (V): N 126.730 126.730 125.046 1.684 RESID 177 (V): HA 4.809 4.809 4.224 0.585 RESID 177 (V): CA 56.758 56.758 60.745 -3.987 RESID 177 (V): CB 29.783 29.783 34.619 -4.836 RESID 177 (V): H 8.108 8.108 8.479 -0.371 RESID 178 (G): N 114.008 114.008 113.003 1.005 RESID 178 (G): CA 41.570 41.570 43.606 -2.036 RESID 178 (G): H 9.031 9.031 8.345 0.686 RESID 179 (G): N 111.427 111.427 110.487 0.940 RESID 179 (G): CA 43.020 43.020 45.197 -2.177 RESID 179 (G): H 8.126 8.126 8.656 -0.530 RESID 180 (V): N 120.317 120.317 120.982 -0.665 RESID 180 (V): HA 3.313 3.313 4.808 -1.495 RESID 180 (V): CA 57.720 57.720 59.107 -1.387 RESID 180 (V): CB 29.608 29.608 32.397 -2.789 RESID 180 (V): H 6.852 6.852 7.678 -0.826 RESID 181 (P): HA 4.234 4.234 4.648 -0.414 RESID 181 (P): CA 59.748 59.748 62.807 -3.059 RESID 182 (R): N 124.337 124.337 119.905 4.432 RESID 182 (R): H 8.691 8.691 8.571 0.120 RESID 183 (P): HA 4.396 4.396 4.193 0.203 RESID 183 (P): CA 60.670 60.670 63.171 -2.501 RESID 183 (P): CB 28.825 28.825 31.811 -2.986 RESID 184 (L): N 121.200 121.200 122.138 -0.938 RESID 184 (L): HA 3.862 3.862 4.776 -0.914 RESID 184 (L): CA 53.230 53.230 54.379 -1.149 RESID 184 (L): CB 40.411 40.411 44.989 -4.578 RESID 184 (L): H 7.450 7.450 8.221 -0.771 RESID 185 (R): N 124.000 124.000 127.086 -3.086 RESID 185 (R): HA 4.464 4.464 4.348 0.116 RESID 185 (R): H 8.376 8.376 8.983 -0.607 RESID 186 (A): N 125.906 125.906 120.272 5.634 RESID 186 (A): HA 3.541 3.541 3.829 -0.288 RESID 186 (A): CA 54.006 54.006 53.272 0.734 RESID 186 (A): CB 14.801 14.801 17.054 -2.253 RESID 186 (A): H 8.547 8.547 7.789 0.758 RESID 187 (V): N 116.224 116.224 118.719 -2.495 RESID 187 (V): HA 2.954 2.954 3.567 -0.613 RESID 187 (V): CA 60.592 60.592 66.124 -5.532 RESID 187 (V): CB 27.573 27.573 31.745 -4.172 RESID 187 (V): H 8.699 8.699 8.120 0.579 RESID 188 (E): N 120.948 120.948 118.405 2.543 RESID 188 (E): HA 3.587 3.587 3.887 -0.300 RESID 188 (E): CA 55.458 55.458 59.123 -3.665 RESID 188 (E): CB 26.318 26.318 28.825 -2.507 RESID 188 (E): H 6.125 6.125 8.274 -2.149 RESID 189 (L): N 119.955 119.955 120.997 -1.042 RESID 189 (L): HA 3.699 3.699 3.783 -0.084 RESID 189 (L): CA 54.909 54.909 57.704 -2.795 RESID 189 (L): CB 38.017 38.017 41.359 -3.342 RESID 189 (L): H 7.536 7.536 7.742 -0.206 RESID 190 (A): N 118.791 118.791 118.811 -0.020 RESID 190 (A): HA 3.565 3.565 3.951 -0.386 RESID 190 (A): CA 52.506 52.506 54.614 -2.108 RESID 190 (A): CB 15.577 15.577 18.349 -2.772 RESID 190 (A): H 8.121 8.121 7.377 0.744 RESID 191 (M): N 116.393 116.393 117.459 -1.066 RESID 191 (M): HA 3.875 3.875 4.216 -0.341 RESID 191 (M): CA 55.763 55.763 57.846 -2.083 RESID 191 (M): CB 29.141 29.141 32.495 -3.353 RESID 191 (M): H 7.827 7.827 7.337 0.490 RESID 192 (I): N 121.222 121.222 117.739 3.483 RESID 192 (I): HA 3.548 3.548 3.870 -0.322 RESID 192 (I): CA 62.245 62.245 64.358 -2.113 RESID 192 (I): CB 36.148 36.148 37.710 -1.562 RESID 192 (I): H 8.189 8.189 8.345 -0.156 RESID 193 (M): N 116.171 116.171 117.831 -1.660 RESID 193 (M): HA 4.331 4.331 4.231 0.100 RESID 193 (M): CA 54.085 54.085 57.138 -3.053 RESID 193 (M): CB 28.849 28.849 31.022 -2.173 RESID 193 (M): H 7.632 7.632 7.577 0.055 RESID 194 (D): N 122.971 122.971 118.902 4.069 RESID 194 (D): HA 4.231 4.231 4.516 -0.285 RESID 194 (D): CA 55.322 55.322 55.580 -0.258 RESID 194 (D): CB 40.060 40.060 41.059 -0.999 RESID 194 (D): H 8.802 8.802 7.739 1.063 RESID 195 (R): N 119.387 119.387 119.642 -0.255 RESID 195 (R): HA 3.933 3.933 4.118 -0.185 RESID 195 (R): CA 55.770 55.770 58.397 -2.627 RESID 195 (R): CB 27.078 27.078 30.570 -3.492 RESID 195 (R): H 7.796 7.796 7.386 0.410 RESID 196 (L): N 118.014 118.014 115.946 2.068 RESID 196 (L): HA 3.764 3.764 4.142 -0.378 RESID 196 (L): CA 54.450 54.450 55.928 -1.478 RESID 196 (L): CB 39.829 39.829 42.725 -2.896 RESID 196 (L): H 7.176 7.176 7.369 -0.193 RESID 197 (Y): N 115.117 115.117 118.183 -3.066 RESID 197 (Y): HA 4.784 4.784 4.649 0.135 RESID 197 (Y): CA 55.120 55.120 56.721 -1.601 RESID 197 (Y): CB 39.360 39.360 38.377 0.983 RESID 197 (Y): H 7.941 7.941 7.405 0.536 RESID 198 (G): N 111.692 111.692 108.029 3.663 RESID 198 (G): CA 41.330 41.330 45.049 -3.719 RESID 198 (G): H 8.070 8.070 8.212 -0.142 RESID 199 (G): N 100.236 100.236 106.177 -5.941 RESID 199 (G): CA 44.419 44.419 44.403 0.016 RESID 199 (G): H 7.755 7.755 8.385 -0.630 RESID 200 (V): N 122.179 122.179 117.828 4.351 RESID 200 (V): HA 3.694 3.694 3.384 0.310 RESID 200 (V): CA 61.621 61.621 62.955 -1.334 RESID 200 (V): CB 29.141 29.141 32.257 -3.116 RESID 200 (V): H 8.087 8.087 7.502 0.585 RESID 201 (C): N 121.071 121.071 125.783 -4.712 RESID 201 (C): HA 4.943 4.943 4.619 0.324 RESID 201 (C): CA 53.821 53.821 57.496 -3.675 RESID 201 (C): CB 26.777 26.777 29.977 -3.200 RESID 201 (C): H 9.177 9.177 8.698 0.479 RESID 202 (Y): N 127.927 127.927 119.012 8.915 RESID 202 (Y): HA 5.190 5.190 4.694 0.496 RESID 202 (Y): CA 54.430 54.430 57.430 -3.000 RESID 202 (Y): CB 39.657 39.657 41.743 -2.086 RESID 202 (Y): H 7.748 7.748 7.787 -0.039 RESID 203 (A): N 128.633 128.633 124.202 4.431 RESID 203 (A): HA 4.668 4.668 4.817 -0.149 RESID 203 (A): CA 47.838 47.838 50.915 -3.077 RESID 203 (A): CB 20.030 20.030 22.363 -2.333 RESID 203 (A): H 8.135 8.135 7.679 0.456 RESID 204 (G): N 107.366 107.366 105.792 1.574 RESID 204 (G): CA 41.300 41.300 45.643 -4.343 RESID 204 (G): H 8.798 8.798 8.410 0.388 RESID 205 (I): N 122.700 122.700 116.630 6.070 RESID 205 (I): CB 36.207 36.207 38.387 -2.180 RESID 205 (I): H 8.882 8.882 8.205 0.677 RESID 206 (D): N 129.550 129.550 120.999 8.551 RESID 206 (D): HA 4.524 4.524 4.597 -0.073 RESID 206 (D): CA 51.810 51.810 55.685 -3.875 RESID 206 (D): CB 37.485 37.485 42.217 -4.732 RESID 206 (D): H 8.765 8.765 8.205 0.560 RESID 207 (T): N 113.305 113.305 114.516 -1.211 RESID 207 (T): HA 4.678 4.678 4.479 0.199 RESID 207 (T): CB 69.251 69.251 71.982 -2.731 RESID 207 (T): H 8.111 8.111 8.060 0.051 RESID 208 (D): N 123.334 123.334 122.016 1.318 RESID 208 (D): HA 4.710 4.710 5.052 -0.342 RESID 208 (D): CA 49.620 49.620 50.756 -1.136 RESID 208 (D): CB 39.160 39.160 43.177 -4.017 RESID 208 (D): H 8.576 8.576 8.579 -0.003 RESID 210 (E): N 118.451 118.451 120.035 -1.584 RESID 210 (E): HA 4.204 4.204 4.179 0.025 RESID 210 (E): CA 55.334 55.334 58.386 -3.052 RESID 210 (E): CB 27.248 27.248 30.085 -2.837 RESID 210 (E): H 7.798 7.798 8.515 -0.717 RESID 211 (L): N 119.247 119.247 112.415 6.832 RESID 211 (L): HA 4.332 4.332 4.774 -0.442 RESID 211 (L): CA 51.248 51.248 54.346 -3.098 RESID 211 (L): H 9.677 9.677 7.438 2.239 RESID 212 (K): N 120.800 120.800 116.233 4.567 RESID 212 (K): HA 4.019 4.019 4.008 0.011 RESID 212 (K): CA 53.652 53.652 57.521 -3.869 RESID 212 (K): H 8.105 8.105 8.188 -0.083 RESID 213 (Y): N 118.900 118.900 118.796 0.104 RESID 213 (Y): H 7.305 7.305 7.503 -0.198 RESID 215 (K): N 119.800 119.800 121.216 -1.416 RESID 215 (K): HA 4.299 4.299 4.484 -0.185 RESID 215 (K): CA 52.560 52.560 55.617 -3.057 RESID 215 (K): H 8.364 8.364 8.113 0.251 RESID 216 (G): N 109.618 109.618 107.386 2.232 RESID 216 (G): CA 42.820 42.820 44.617 -1.797 RESID 216 (G): H 8.190 8.190 7.607 0.583 RESID 217 (A): N 121.816 121.816 122.630 -0.814 RESID 217 (A): HA 4.922 4.922 3.918 1.004 RESID 217 (A): H 7.476 7.476 8.307 -0.831 RESID 218 (G): N 107.137 107.137 105.385 1.752 RESID 218 (G): CA 42.437 42.437 45.132 -2.695 RESID 218 (G): H 8.489 8.489 8.412 0.077 RESID 219 (R): N 119.609 119.609 116.313 3.296 RESID 219 (R): HA 5.478 5.478 4.877 0.601 RESID 219 (R): CA 51.409 51.409 55.297 -3.888 RESID 219 (R): CB 32.440 32.440 34.246 -1.806 RESID 219 (R): H 9.024 9.024 8.808 0.216 RESID 220 (V): N 119.200 119.200 114.588 4.612 RESID 220 (V): HA 4.502 4.502 4.811 -0.309 RESID 220 (V): CA 57.918 57.918 59.120 -1.202 RESID 220 (V): H 8.156 8.156 8.401 -0.245 RESID 221 (A): N 130.527 130.527 123.386 7.141 RESID 221 (A): HA 5.161 5.161 5.374 -0.213 RESID 221 (A): CA 47.750 47.750 51.548 -3.798 RESID 221 (A): CB 19.901 19.901 21.200 -1.299 RESID 221 (A): H 9.078 9.078 8.881 0.197 RESID 222 (F): N 121.051 121.051 120.249 0.802 RESID 222 (F): HA 5.479 5.479 4.856 0.623 RESID 222 (F): CA 53.880 53.880 57.002 -3.122 RESID 222 (F): CB 40.178 40.178 41.818 -1.640 RESID 222 (F): H 8.490 8.490 7.928 0.562 RESID 223 (S): N 114.321 114.321 115.924 -1.603 RESID 223 (S): HA 4.476 4.476 3.518 0.958 RESID 223 (S): CA 54.827 54.827 57.513 -2.686 RESID 223 (S): CB 61.726 61.726 63.042 -1.316 RESID 223 (S): H 10.068 10.068 8.450 1.618 RESID 224 (N): N 117.366 117.366 119.012 -1.646 RESID 224 (N): HA 4.953 4.953 4.590 0.363 RESID 224 (N): CA 49.240 49.240 53.936 -4.696 RESID 224 (N): H 7.305 7.305 8.653 -1.348 RESID 226 (Q): N 119.965 119.965 120.416 -0.451 RESID 226 (Q): HA 3.862 3.862 4.103 -0.241 RESID 226 (Q): CA 57.061 57.061 58.117 -1.056 RESID 226 (Q): CB 24.752 24.752 28.614 -3.862 RESID 226 (Q): H 8.208 8.208 8.875 -0.667 RESID 227 (S): N 120.310 120.310 114.750 5.560 RESID 227 (S): HA 3.903 3.903 4.225 -0.322 RESID 227 (S): CA 60.013 60.013 61.448 -1.435 RESID 227 (S): CB 60.731 60.731 63.065 -2.334 RESID 227 (S): H 8.440 8.440 8.571 -0.131 RESID 228 (Y): N 119.894 119.894 122.321 -2.427 RESID 228 (Y): HA 2.977 2.977 3.761 -0.784 RESID 228 (Y): CA 57.780 57.780 60.764 -2.984 RESID 228 (Y): CB 35.028 35.028 37.976 -2.948 RESID 228 (Y): H 6.301 6.301 7.782 -1.481 RESID 229 (I): N 118.643 118.643 118.295 0.348 RESID 229 (I): HA 3.204 3.204 3.252 -0.048 RESID 229 (I): CA 59.746 59.746 62.278 -2.532 RESID 229 (I): CB 33.988 33.988 36.373 -2.385 RESID 229 (I): H 8.218 8.218 7.306 0.912 RESID 230 (A): N 125.700 125.700 120.988 4.712 RESID 230 (A): HA 3.739 3.739 3.969 -0.230 RESID 230 (A): H 7.749 7.749 7.758 -0.009 RESID 231 (A): N 121.943 121.943 119.232 2.711 RESID 231 (A): HA 2.786 2.786 4.513 -1.727 RESID 231 (A): CA 51.540 51.540 53.197 -1.657 RESID 231 (A): CB 15.400 15.400 19.697 -4.297 RESID 231 (A): H 6.989 6.989 7.135 -0.146 RESID 232 (I): N 111.341 111.341 115.493 -4.152 RESID 232 (I): HA 3.501 3.501 4.306 -0.805 RESID 232 (I): CA 59.987 59.987 60.998 -1.011 RESID 232 (I): CB 34.285 34.285 39.815 -5.530 RESID 232 (I): H 7.514 7.514 7.296 0.218 RESID 233 (S): N 117.067 117.067 115.312 1.755 RESID 233 (S): HA 4.007 4.007 4.402 -0.395 RESID 233 (S): CA 57.955 57.955 59.742 -1.787 RESID 233 (S): CB 60.090 60.090 63.082 -2.992 RESID 233 (S): H 7.786 7.786 7.615 0.171 RESID 234 (A): N 125.212 125.212 124.539 0.673 RESID 234 (A): HA 4.218 4.218 4.347 -0.129 RESID 234 (A): CA 50.332 50.332 52.446 -2.114 RESID 234 (A): CB 16.181 16.181 19.267 -3.086 RESID 234 (A): H 7.058 7.058 8.040 -0.982 RESID 235 (R): N 115.145 115.145 116.547 -1.402 RESID 235 (R): HA 3.657 3.657 3.763 -0.106 RESID 235 (R): CA 57.898 57.898 57.923 -0.025 RESID 235 (R): CB 26.803 26.803 29.296 -2.493 RESID 235 (R): H 7.294 7.294 8.735 -1.441 RESID 236 (F): N 117.855 117.855 115.295 2.560 RESID 236 (F): HA 5.560 5.560 5.367 0.193 RESID 236 (F): CA 53.134 53.134 57.134 -4.000 RESID 236 (F): CB 38.926 38.926 43.241 -4.315 RESID 236 (F): H 8.324 8.324 7.971 0.353 RESID 237 (V): N 121.353 121.353 119.256 2.097 RESID 237 (V): HA 4.219 4.219 4.566 -0.347 RESID 237 (V): CA 57.420 57.420 60.957 -3.537 RESID 237 (V): CB 32.989 32.989 35.972 -2.983 RESID 237 (V): H 8.651 8.651 8.888 -0.237 RESID 238 (Q): N 127.520 127.520 121.814 5.706 RESID 238 (Q): HA 4.313 4.313 4.624 -0.311 RESID 238 (Q): CA 51.860 51.860 54.467 -2.607 RESID 238 (Q): CB 25.171 25.171 31.464 -6.293 RESID 238 (Q): H 8.521 8.521 8.510 0.011 RESID 239 (L): N 129.257 129.257 124.375 4.882 RESID 239 (L): HA 4.196 4.196 4.759 -0.563 RESID 239 (L): CA 51.580 51.580 54.133 -2.553 RESID 239 (L): CB 39.241 39.241 46.043 -6.802 RESID 239 (L): H 8.990 8.990 8.077 0.913 RESID 240 (Q): N 123.621 123.621 121.515 2.106 RESID 240 (Q): HA 5.048 5.048 4.470 0.578 RESID 240 (Q): CA 51.548 51.548 55.094 -3.546 RESID 240 (Q): CB 27.620 27.620 30.459 -2.838 RESID 240 (Q): H 7.821 7.821 8.516 -0.695 RESID 241 (H): N 125.123 125.123 120.098 5.025 RESID 241 (H): HA 4.385 4.385 4.792 -0.407 RESID 241 (H): CA 53.950 53.950 55.331 -1.381 RESID 241 (H): CB 29.706 29.706 32.307 -2.601 RESID 241 (H): H 8.327 8.327 7.983 0.344 RESID 244 (I): N 122.800 122.800 121.817 0.983 RESID 244 (I): HA 3.813 3.813 4.516 -0.703 RESID 244 (I): CA 58.200 58.200 59.912 -1.712 RESID 244 (I): CB 35.039 35.039 40.724 -5.685 RESID 244 (I): H 8.075 8.075 7.754 0.321 RESID 245 (D): N 129.002 129.002 123.280 5.722 RESID 245 (D): HA 5.132 5.132 4.818 0.314 RESID 245 (D): CA 50.628 50.628 52.942 -2.314 RESID 245 (D): CB 38.310 38.310 42.188 -3.878 RESID 245 (D): H 8.231 8.231 8.270 -0.039 RESID 246 (K): N 125.106 125.106 118.683 6.423 RESID 246 (K): HA 4.475 4.475 3.979 0.496 RESID 246 (K): CA 51.812 51.812 57.084 -5.272 RESID 246 (K): CB 33.996 33.996 32.569 1.427 RESID 246 (K): H 8.498 8.498 8.482 0.016 RESID 247 (R): N 128.309 128.309 119.719 8.590 RESID 247 (R): HA 4.716 4.716 4.963 -0.247 RESID 247 (R): CA 53.080 53.080 56.020 -2.940 RESID 247 (R): CB 28.187 28.187 30.768 -2.581 RESID 247 (R): H 8.446 8.446 8.447 -0.001 RESID 248 (V): N 121.880 121.880 115.708 6.172 RESID 248 (V): HA 4.810 4.810 4.550 0.260 RESID 248 (V): CA 56.320 56.320 59.964 -3.644 RESID 248 (V): CB 30.494 30.494 35.520 -5.026 RESID 248 (V): H 9.013 9.013 8.885 0.128 RESID 249 (E): N 122.036 122.036 121.190 0.846 RESID 249 (E): HA 4.421 4.421 4.606 -0.185 RESID 249 (E): CA 51.500 51.500 54.890 -3.390 RESID 249 (E): CB 29.500 29.500 33.789 -4.289 RESID 249 (E): H 8.071 8.071 8.054 0.017 RESID 250 (V): N 124.823 124.823 122.416 2.407 RESID 250 (V): HA 5.013 5.013 4.850 0.163 RESID 250 (V): CA 57.420 57.420 60.789 -3.369 RESID 250 (V): CB 31.083 31.083 33.953 -2.870 RESID 250 (V): H 8.864 8.864 8.437 0.427 RESID 251 (K): N 124.108 124.108 124.043 0.065 RESID 251 (K): HA 4.856 4.856 4.938 -0.082 RESID 251 (K): CA 50.475 50.475 53.352 -2.877 RESID 251 (K): CB 31.807 31.807 34.952 -3.144 RESID 251 (K): H 8.793 8.793 8.305 0.488 RESID 253 (Y): N 125.100 125.100 123.911 1.189 RESID 253 (Y): HA 4.292 4.292 4.400 -0.108 RESID 253 (Y): CA 56.520 56.520 59.376 -2.856 RESID 253 (Y): CB 36.872 36.872 39.953 -3.081 RESID 253 (Y): H 8.458 8.458 8.023 0.435 N HA C CA CB H RESID 58 (E): 2.369 ----- ----- ----- ----- -0.109 RESID 59 (R): 1.140 ----- ----- ----- ----- -0.280 RESID 60 (V): 5.972 -0.560 ----- -1.706 -5.697 -0.063 RESID 61 (E): 6.313 -0.633 ----- -2.533 -3.259 -0.242 RESID 62 (R): 5.166 -0.119 ----- -4.027 0.147 0.673 RESID 63 (Y): 1.600 0.083 ----- -3.091 -1.018 1.132 RESID 64 (S): -4.049 ----- ----- ----- ----- -0.277 RESID 65 (R): 1.767 -0.495 ----- -0.227 ----- -0.017 RESID 66 (K): -2.090 0.887 ----- -3.110 ----- 0.745 RESID 67 (V): 4.292 0.074 ----- -4.897 1.618 1.637 RESID 68 (F): -1.716 ----- ----- ----- -4.359 -1.222 RESID 69 (V): 3.782 0.258 ----- -4.358 -3.359 0.099 RESID 70 (G): -2.916 ----- ----- -3.443 ----- 0.298 RESID 71 (G): 0.692 ----- ----- -1.753 ----- 0.196 RESID 72 (L): -3.467 -0.622 ----- -1.046 -7.238 0.033 RESID 74 (P): ----- -0.060 ----- -3.474 ----- ----- RESID 75 (D): -0.339 -0.627 ----- -2.997 -5.346 0.484 RESID 76 (I): -2.302 0.493 ----- -4.902 ----- -0.447 RESID 77 (D): -0.154 0.038 ----- -4.205 -4.579 0.063 RESID 78 (E): -3.383 -0.377 ----- -3.018 -2.752 -0.445 RESID 79 (D): 4.657 -0.153 ----- ----- ----- 0.408 RESID 80 (E): 3.332 -0.060 ----- -3.281 -2.843 0.443 RESID 81 (I): 3.294 -0.431 ----- 0.161 -2.522 0.647 RESID 82 (T): -0.138 -0.652 ----- -1.418 -3.056 0.451 RESID 83 (A): 0.699 -0.614 ----- -0.939 -3.624 0.819 RESID 84 (S): -2.030 -0.090 ----- -2.652 -2.824 0.199 RESID 85 (F): -3.418 0.407 ----- -1.441 ----- 0.108 RESID 86 (R): 3.065 ----- ----- ----- ----- -0.394 RESID 87 (R): 0.496 ----- ----- ----- ----- -0.016 RESID 88 (F): 0.948 0.022 ----- -1.964 -3.372 -0.123 RESID 89 (G): -0.310 ----- ----- ----- ----- -0.752 RESID 90 (P): ----- -0.242 ----- -3.792 -2.872 ----- RESID 91 (L): 3.364 -0.303 ----- -0.372 -5.805 0.014 RESID 92 (I): -2.965 -0.280 ----- -2.067 -2.540 -1.220 RESID 93 (V): 4.635 0.001 ----- ----- ----- 0.137 RESID 94 (D): 4.358 0.135 ----- ----- -1.015 0.779 RESID 95 (W): -3.895 -0.409 ----- ----- ----- -0.285 RESID 98 (K): 2.125 ----- ----- ----- ----- -0.011 RESID 100 (E): -1.549 ----- ----- ----- ----- -0.363 RESID 105 (F): 0.869 ----- ----- ----- ----- 0.013 RESID 108 (K): -1.466 ----- ----- ----- ----- -0.323 RESID 109 (G): -2.380 ----- ----- -0.987 ----- -0.598 RESID 110 (Y): -2.967 0.658 ----- -4.402 -0.590 -1.012 RESID 111 (A): 0.509 -0.586 ----- -4.026 -3.411 0.308 RESID 112 (F): -2.419 ----- ----- ----- ----- 0.578 RESID 113 (L): 3.601 -0.882 ----- -4.798 -8.308 0.734 RESID 114 (L): 11.272 0.232 ----- -2.660 -7.779 0.139 RESID 115 (F): 9.296 ----- ----- ----- ----- 0.968 RESID 116 (Q): 4.276 -0.361 ----- ----- ----- -0.581 RESID 117 (D): -3.168 0.249 ----- ----- ----- 0.449 RESID 118 (E): 3.199 -0.427 ----- ----- ----- 1.086 RESID 119 (S): 1.407 ----- ----- ----- ----- 0.953 RESID 120 (S): 2.954 -0.348 ----- -1.054 -2.285 -0.350 RESID 121 (V): -2.058 -0.947 ----- -3.304 -3.826 -0.075 RESID 122 (Q): -1.497 -0.313 ----- ----- ----- -0.607 RESID 123 (A): -1.329 -0.035 ----- ----- ----- -0.221 RESID 124 (L): 2.176 -1.374 ----- -3.165 -3.616 -0.647 RESID 125 (I): 3.607 -0.393 ----- -1.755 ----- 0.449 RESID 126 (D): 0.939 -0.238 ----- -1.347 -3.784 0.551 RESID 127 (A): 0.153 -0.094 ----- -2.703 -0.798 -0.068 RESID 128 (C): 1.801 -0.295 ----- 2.440 -2.855 0.116 RESID 129 (I): 0.833 0.031 ----- -5.093 -1.624 0.755 RESID 130 (E): 4.512 0.545 ----- -3.040 -4.625 0.009 RESID 131 (E): 7.638 -0.118 ----- -1.426 -2.551 0.586 RESID 133 (G): -0.218 ----- ----- -2.500 ----- 0.363 RESID 134 (K): 6.564 0.002 ----- -3.474 -0.603 0.637 RESID 135 (L): 2.667 ----- ----- ----- ----- 0.254 RESID 136 (Y): -2.225 0.238 ----- -3.178 -1.795 0.146 RESID 137 (L): 0.973 -0.113 ----- -2.447 -2.854 -0.452 RESID 138 (C): -0.219 0.464 ----- -2.695 -0.270 -0.562 RESID 139 (V): -2.680 0.035 ----- -4.848 -1.077 0.548 RESID 140 (S): 0.873 0.734 ----- -3.228 1.110 -0.232 RESID 141 (S): 6.750 ----- ----- ----- ----- 1.390 RESID 142 (P): ----- -0.431 ----- -0.396 -2.750 ----- RESID 143 (T): -5.029 ----- ----- ----- ----- -0.573 RESID 144 (I): 4.512 0.154 ----- -4.583 -2.095 -0.138 RESID 145 (K): 6.812 0.354 ----- -5.748 -0.835 0.424 RESID 146 (D): 2.812 -0.838 ----- -0.591 -4.626 0.451 RESID 147 (K): 5.483 ----- ----- ----- ----- 0.369 RESID 149 (V): 7.006 0.008 ----- ----- -4.057 0.603 RESID 150 (Q): -1.064 ----- ----- ----- -3.854 -0.235 RESID 151 (I): 1.585 ----- ----- ----- -8.038 -0.175 RESID 152 (R): 2.708 0.112 ----- -3.680 -2.047 0.839 RESID 153 (P): ----- 0.185 ----- -3.777 -2.998 ----- RESID 154 (W): 6.015 0.091 ----- -3.338 -4.758 2.636 RESID 155 (N): 7.799 0.015 ----- -1.985 -1.789 0.565 RESID 156 (L): 1.259 -0.401 ----- -2.982 -3.728 -0.188 RESID 157 (S): 1.645 -0.563 ----- -0.197 -3.167 0.486 RESID 158 (D): -0.692 0.130 ----- -2.301 -5.250 0.044 RESID 159 (S): -3.043 0.099 ----- -3.297 -2.534 0.061 RESID 160 (D): -1.018 0.521 ----- -2.864 2.386 -0.337 RESID 161 (F): -2.318 -0.092 ----- ----- -3.498 -0.014 RESID 162 (V): 6.804 -0.498 ----- -2.450 -6.411 -0.426 RESID 163 (M): 2.682 -0.921 ----- -0.431 -1.716 -1.828 RESID 164 (D): -3.893 -0.067 ----- ----- -2.776 -0.370 RESID 166 (S): 1.475 -0.349 ----- -1.898 -3.562 -0.065 RESID 167 (Q): 0.647 -0.226 ----- ----- -5.089 -0.951 RESID 168 (P): ----- -0.327 ----- -3.736 -3.845 ----- RESID 169 (L): 1.928 -0.866 ----- -2.688 -4.266 -0.204 RESID 170 (D): 2.853 ----- ----- ----- ----- 0.331 RESID 171 (P): ----- -0.397 ----- -2.319 -2.551 ----- RESID 172 (R): -1.872 -0.221 ----- -3.576 -4.136 -0.304 RESID 173 (K): 0.576 -1.247 ----- -3.093 -3.813 -0.451 RESID 174 (T): -0.069 0.864 ----- -5.272 -3.496 -0.359 RESID 175 (I): -2.528 0.395 ----- -3.446 -6.312 0.391 RESID 176 (F): -0.853 -0.126 ----- -1.726 -3.703 0.019 RESID 177 (V): 1.684 0.585 ----- -3.987 -4.836 -0.371 RESID 178 (G): 1.005 ----- ----- -2.036 ----- 0.686 RESID 179 (G): 0.940 ----- ----- -2.177 ----- -0.530 RESID 180 (V): -0.665 -1.495 ----- -1.387 -2.789 -0.826 RESID 181 (P): ----- -0.414 ----- -3.059 ----- ----- RESID 182 (R): 4.432 ----- ----- ----- ----- 0.120 RESID 183 (P): ----- 0.203 ----- -2.501 -2.986 ----- RESID 184 (L): -0.938 -0.914 ----- -1.149 -4.578 -0.771 RESID 185 (R): -3.086 0.116 ----- ----- ----- -0.607 RESID 186 (A): 5.634 -0.288 ----- 0.734 -2.253 0.758 RESID 187 (V): -2.495 -0.613 ----- -5.532 -4.172 0.579 RESID 188 (E): 2.543 -0.300 ----- -3.665 -2.507 -2.149 RESID 189 (L): -1.042 -0.084 ----- -2.795 -3.342 -0.206 RESID 190 (A): -0.020 -0.386 ----- -2.108 -2.772 0.744 RESID 191 (M): -1.066 -0.341 ----- -2.083 -3.353 0.490 RESID 192 (I): 3.483 -0.322 ----- -2.113 -1.562 -0.156 RESID 193 (M): -1.660 0.100 ----- -3.053 -2.173 0.055 RESID 194 (D): 4.069 -0.285 ----- -0.258 -0.999 1.063 RESID 195 (R): -0.255 -0.185 ----- -2.627 -3.492 0.410 RESID 196 (L): 2.068 -0.378 ----- -1.478 -2.896 -0.193 RESID 197 (Y): -3.066 0.135 ----- -1.601 0.983 0.536 RESID 198 (G): 3.663 ----- ----- -3.719 ----- -0.142 RESID 199 (G): -5.941 ----- ----- 0.016 ----- -0.630 RESID 200 (V): 4.351 0.310 ----- -1.334 -3.116 0.585 RESID 201 (C): -4.712 0.324 ----- -3.675 -3.200 0.479 RESID 202 (Y): 8.915 0.496 ----- -3.000 -2.086 -0.039 RESID 203 (A): 4.431 -0.149 ----- -3.077 -2.333 0.456 RESID 204 (G): 1.574 ----- ----- -4.343 ----- 0.388 RESID 205 (I): 6.070 ----- ----- ----- -2.180 0.677 RESID 206 (D): 8.551 -0.073 ----- -3.875 -4.732 0.560 RESID 207 (T): -1.211 0.199 ----- ----- -2.731 0.051 RESID 208 (D): 1.318 -0.342 ----- -1.136 -4.017 -0.003 RESID 210 (E): -1.584 0.025 ----- -3.052 -2.837 -0.717 RESID 211 (L): 6.832 -0.442 ----- -3.098 ----- 2.239 RESID 212 (K): 4.567 0.011 ----- -3.869 ----- -0.083 RESID 213 (Y): 0.104 ----- ----- ----- ----- -0.198 RESID 215 (K): -1.416 -0.185 ----- -3.057 ----- 0.251 RESID 216 (G): 2.232 ----- ----- -1.797 ----- 0.583 RESID 217 (A): -0.814 1.004 ----- ----- ----- -0.831 RESID 218 (G): 1.752 ----- ----- -2.695 ----- 0.077 RESID 219 (R): 3.296 0.601 ----- -3.888 -1.806 0.216 RESID 220 (V): 4.612 -0.309 ----- -1.202 ----- -0.245 RESID 221 (A): 7.141 -0.213 ----- -3.798 -1.299 0.197 RESID 222 (F): 0.802 0.623 ----- -3.122 -1.640 0.562 RESID 223 (S): -1.603 0.958 ----- -2.686 -1.316 1.618 RESID 224 (N): -1.646 0.363 ----- -4.696 ----- -1.348 RESID 226 (Q): -0.451 -0.241 ----- -1.056 -3.862 -0.667 RESID 227 (S): 5.560 -0.322 ----- -1.435 -2.334 -0.131 RESID 228 (Y): -2.427 -0.784 ----- -2.984 -2.948 -1.481 RESID 229 (I): 0.348 -0.048 ----- -2.532 -2.385 0.912 RESID 230 (A): 4.712 -0.230 ----- ----- ----- -0.009 RESID 231 (A): 2.711 -1.727 ----- -1.657 -4.297 -0.146 RESID 232 (I): -4.152 -0.805 ----- -1.011 -5.530 0.218 RESID 233 (S): 1.755 -0.395 ----- -1.787 -2.992 0.171 RESID 234 (A): 0.673 -0.129 ----- -2.114 -3.086 -0.982 RESID 235 (R): -1.402 -0.106 ----- -0.025 -2.493 -1.441 RESID 236 (F): 2.560 0.193 ----- -4.000 -4.315 0.353 RESID 237 (V): 2.097 -0.347 ----- -3.537 -2.983 -0.237 RESID 238 (Q): 5.706 -0.311 ----- -2.607 -6.293 0.011 RESID 239 (L): 4.882 -0.563 ----- -2.553 -6.802 0.913 RESID 240 (Q): 2.106 0.578 ----- -3.546 -2.838 -0.695 RESID 241 (H): 5.025 -0.407 ----- -1.381 -2.601 0.344 RESID 244 (I): 0.983 -0.703 ----- -1.712 -5.685 0.321 RESID 245 (D): 5.722 0.314 ----- -2.314 -3.878 -0.039 RESID 246 (K): 6.423 0.496 ----- -5.272 1.427 0.016 RESID 247 (R): 8.590 -0.247 ----- -2.940 -2.581 -0.001 RESID 248 (V): 6.172 0.260 ----- -3.644 -5.026 0.128 RESID 249 (E): 0.846 -0.185 ----- -3.390 -4.289 0.017 RESID 250 (V): 2.407 0.163 ----- -3.369 -2.870 0.427 RESID 251 (K): 0.065 -0.082 ----- -2.877 -3.144 0.488 RESID 253 (Y): 1.189 -0.108 ----- -2.856 -3.081 0.435 DATA CS_STAT_INFO N RMS: 3.661 ppm Count: 169 Average Difference: -1.484 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 164 Average Difference: 0.139 +/- 0.458 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: 2.962 ppm Count: 136 Average Difference: 2.626 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 3.623 ppm Count: 124 Average Difference: 3.131 +/- 1.831 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 169 Average Difference: -0.073 +/- 0.652 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.178 -3.819 RESID 58 (E): N 121.271 121.271 119.187 2.084 RESID 58 (E): H 8.290 8.290 8.248 0.042 RESID 59 (R): N 123.406 123.406 123.168 0.238 RESID 59 (R): H 8.218 8.218 8.529 -0.311 RESID 60 (V): N 124.100 124.100 119.343 4.757 RESID 60 (V): HA 3.993 3.993 3.723 0.270 RESID 60 (V): CA 58.790 58.790 63.838 -5.048 RESID 60 (V): CB 29.699 29.699 31.423 -1.724 RESID 60 (V): H 8.076 8.076 8.488 -0.412 RESID 61 (E): N 125.900 125.900 121.014 4.886 RESID 61 (E): HA 4.107 4.107 4.714 -0.607 RESID 61 (E): CA 53.580 53.580 55.740 -2.160 RESID 61 (E): CB 27.290 27.290 31.658 -4.368 RESID 61 (E): H 8.305 8.305 8.376 -0.071 RESID 62 (R): N 123.400 123.400 122.613 0.787 RESID 62 (R): HA 4.225 4.225 4.363 -0.138 RESID 62 (R): CA 52.600 52.600 56.491 -3.891 RESID 62 (R): CB 30.054 30.054 31.829 -1.775 RESID 62 (R): H 8.794 8.794 8.721 0.073 RESID 63 (Y): N 120.324 120.324 116.627 3.697 RESID 63 (Y): HA 5.524 5.524 5.623 -0.099 RESID 63 (Y): CA 53.450 53.450 55.801 -2.351 RESID 63 (Y): CB 39.989 39.989 41.475 -1.486 RESID 63 (Y): H 8.714 8.714 7.757 0.957 RESID 64 (S): N 111.734 111.734 115.497 -3.763 RESID 64 (S): H 8.518 8.518 9.127 -0.609 RESID 65 (R): N 126.831 126.831 126.990 -0.159 RESID 65 (R): HA 4.075 4.075 4.450 -0.375 RESID 65 (R): CA 55.910 55.910 57.158 -1.248 RESID 65 (R): H 8.835 8.835 9.114 -0.279 RESID 66 (K): N 121.273 121.273 122.132 -0.859 RESID 66 (K): HA 5.162 5.162 4.326 0.836 RESID 66 (K): CA 51.730 51.730 56.586 -4.856 RESID 66 (K): H 8.170 8.170 7.362 0.808 RESID 67 (V): N 127.500 127.500 126.532 0.968 RESID 67 (V): HA 4.258 4.258 4.938 -0.680 RESID 67 (V): CA 58.100 58.100 60.416 -2.316 RESID 67 (V): CB 33.200 33.200 35.576 -2.376 RESID 67 (V): H 9.276 9.276 8.769 0.507 RESID 68 (F): N 128.235 128.235 128.476 -0.241 RESID 68 (F): CB 37.065 37.065 41.915 -4.850 RESID 68 (F): H 7.362 7.362 8.624 -1.262 RESID 69 (V): N 127.600 127.600 121.648 5.952 RESID 69 (V): HA 5.073 5.073 4.733 0.340 RESID 69 (V): CA 55.842 55.842 60.287 -4.445 RESID 69 (V): CB 30.605 30.605 35.243 -4.638 RESID 69 (V): H 8.008 8.008 7.917 0.091 RESID 70 (G): N 110.749 110.749 112.307 -1.558 RESID 70 (G): CA 41.222 41.222 45.364 -4.142 RESID 70 (G): H 8.728 8.728 8.002 0.726 RESID 71 (G): N 109.222 109.222 109.109 0.113 RESID 71 (G): CA 42.774 42.774 44.391 -1.617 RESID 71 (G): H 7.905 7.905 7.947 -0.042 RESID 72 (L): N 119.900 119.900 121.941 -2.041 RESID 72 (L): HA 3.945 3.945 4.178 -0.233 RESID 72 (L): CA 50.380 50.380 53.773 -3.393 RESID 72 (L): CB 37.845 37.845 41.162 -3.317 RESID 72 (L): H 8.340 8.340 7.551 0.789 RESID 74 (P): HA 4.199 4.199 4.250 -0.051 RESID 74 (P): CA 60.806 60.806 64.198 -3.392 RESID 75 (D): N 115.230 115.230 117.907 -2.677 RESID 75 (D): HA 3.923 3.923 3.919 0.004 RESID 75 (D): CA 49.240 49.240 53.041 -3.801 RESID 75 (D): CB 35.792 35.792 41.823 -6.031 RESID 75 (D): H 8.196 8.196 7.698 0.498 RESID 76 (I): N 119.108 119.108 123.132 -4.024 RESID 76 (I): HA 4.485 4.485 4.406 0.079 RESID 76 (I): CA 57.170 57.170 59.913 -2.744 RESID 76 (I): H 6.844 6.844 8.192 -1.348 RESID 77 (D): N 125.800 125.800 124.454 1.346 RESID 77 (D): HA 4.815 4.815 4.895 -0.080 RESID 77 (D): CA 48.730 48.730 52.287 -3.557 RESID 77 (D): CB 39.543 39.543 43.958 -4.415 RESID 77 (D): H 8.060 8.060 8.102 -0.042 RESID 78 (E): N 118.813 118.813 120.360 -1.547 RESID 78 (E): HA 3.763 3.763 4.285 -0.521 RESID 78 (E): CA 57.470 57.470 59.943 -2.473 RESID 78 (E): CB 27.327 27.327 29.643 -2.316 RESID 78 (E): H 8.575 8.575 9.163 -0.588 RESID 79 (D): N 122.700 122.700 119.326 3.374 RESID 79 (D): HA 4.342 4.342 4.510 -0.168 RESID 79 (D): H 8.460 8.460 8.015 0.445 RESID 80 (E): N 123.900 123.900 120.812 3.088 RESID 80 (E): HA 4.151 4.151 4.161 -0.010 RESID 80 (E): CA 55.570 55.570 58.837 -3.267 RESID 80 (E): CB 26.852 26.852 29.569 -2.717 RESID 80 (E): H 8.473 8.473 8.012 0.461 RESID 81 (I): N 123.203 123.203 119.111 4.092 RESID 81 (I): HA 3.524 3.524 3.920 -0.396 RESID 81 (I): CA 63.642 63.642 63.487 0.155 RESID 81 (I): CB 34.980 34.980 37.461 -2.481 RESID 81 (I): H 8.761 8.761 7.814 0.947 RESID 82 (T): N 116.713 116.713 116.652 0.061 RESID 82 (T): HA 3.575 3.575 4.173 -0.598 RESID 82 (T): CA 65.120 65.120 66.311 -1.191 RESID 82 (T): CB 65.487 65.487 68.557 -3.070 RESID 82 (T): H 8.356 8.356 7.713 0.643 RESID 83 (A): N 122.171 122.171 120.778 1.393 RESID 83 (A): HA 3.923 3.923 4.512 -0.589 RESID 83 (A): CA 52.224 52.224 52.959 -0.735 RESID 83 (A): CB 15.333 15.333 18.809 -3.476 RESID 83 (A): H 8.202 8.202 7.363 0.839 RESID 84 (S): N 113.950 113.950 114.664 -0.714 RESID 84 (S): HA 4.127 4.127 4.228 -0.101 RESID 84 (S): CA 58.935 58.935 60.988 -2.053 RESID 84 (S): CB 60.477 60.477 63.639 -3.163 RESID 84 (S): H 7.748 7.748 7.465 0.283 RESID 85 (F): N 115.524 115.524 119.058 -3.534 RESID 85 (F): HA 4.812 4.812 4.617 0.195 RESID 85 (F): CA 56.301 56.301 57.316 -1.015 RESID 85 (F): H 7.443 7.443 7.265 0.178 RESID 86 (R): N 122.590 122.590 120.347 2.243 RESID 86 (R): H 8.087 8.087 8.507 -0.420 RESID 87 (R): N 118.400 118.400 120.851 -2.451 RESID 87 (R): H 7.807 7.807 8.945 -1.138 RESID 88 (F): N 119.507 119.507 118.390 1.117 RESID 88 (F): HA 4.457 4.457 4.485 -0.028 RESID 88 (F): CA 56.130 56.130 56.891 -0.761 RESID 88 (F): CB 35.540 35.540 38.466 -2.926 RESID 88 (F): H 7.627 7.627 8.458 -0.831 RESID 89 (G): N 111.571 111.571 108.348 3.223 RESID 89 (G): H 7.645 7.645 7.801 -0.156 RESID 90 (P): HA 4.228 4.228 4.616 -0.388 RESID 90 (P): CA 60.609 60.609 63.189 -2.580 RESID 90 (P): CB 28.992 28.992 32.365 -3.373 RESID 91 (L): N 121.878 121.878 116.915 4.963 RESID 91 (L): HA 4.968 4.968 5.176 -0.208 RESID 91 (L): CA 52.490 52.490 52.926 -0.436 RESID 91 (L): CB 40.648 40.648 45.813 -5.165 RESID 91 (L): H 7.992 7.992 8.007 -0.015 RESID 92 (I): N 116.400 116.400 119.136 -2.736 RESID 92 (I): HA 4.288 4.288 4.491 -0.203 RESID 92 (I): CA 56.923 56.923 60.180 -3.257 RESID 92 (I): CB 38.873 38.873 42.073 -3.200 RESID 92 (I): H 7.601 7.601 8.750 -1.149 RESID 93 (V): N 123.826 123.826 119.808 4.018 RESID 93 (V): HA 4.626 4.626 4.698 -0.072 RESID 93 (V): H 8.412 8.412 8.100 0.312 RESID 94 (D): N 126.401 126.401 121.980 4.421 RESID 94 (D): HA 4.635 4.635 4.521 0.114 RESID 94 (D): CB 43.133 43.133 44.093 -0.960 RESID 94 (D): H 9.072 9.072 8.283 0.789 RESID 95 (W): N 118.737 118.737 123.715 -4.978 RESID 95 (W): HA 4.782 4.782 5.160 -0.378 RESID 95 (W): H 7.724 7.724 8.125 -0.401 RESID 98 (K): N 124.200 124.200 123.270 0.930 RESID 98 (K): H 7.734 7.734 7.957 -0.223 RESID 100 (E): N 117.500 117.500 119.229 -1.729 RESID 100 (E): H 8.040 8.040 8.430 -0.390 RESID 105 (F): N 118.793 118.793 121.101 -2.308 RESID 105 (F): H 7.483 7.483 7.646 -0.163 RESID 108 (K): N 117.810 117.810 121.409 -3.599 RESID 108 (K): H 8.146 8.146 8.081 0.065 RESID 109 (G): N 106.220 106.220 105.075 1.145 RESID 109 (G): CA 43.230 43.230 45.293 -2.063 RESID 109 (G): H 7.186 7.186 8.092 -0.906 RESID 110 (Y): N 115.198 115.198 115.113 0.085 RESID 110 (Y): HA 5.310 5.310 4.963 0.347 RESID 110 (Y): CA 51.670 51.670 54.978 -3.308 RESID 110 (Y): CB 38.773 38.773 40.167 -1.394 RESID 110 (Y): H 6.865 6.865 6.927 -0.062 RESID 111 (A): N 120.226 120.226 120.155 0.071 RESID 111 (A): HA 4.269 4.269 4.910 -0.641 RESID 111 (A): CA 47.309 47.309 51.206 -3.897 RESID 111 (A): CB 19.454 19.454 22.808 -3.354 RESID 111 (A): H 8.583 8.583 8.639 -0.056 RESID 112 (F): N 114.600 114.600 117.073 -2.473 RESID 112 (F): H 9.000 9.000 8.521 0.479 RESID 113 (L): N 121.652 121.652 118.891 2.761 RESID 113 (L): HA 4.274 4.274 5.207 -0.933 RESID 113 (L): CA 49.340 49.340 54.042 -4.702 RESID 113 (L): CB 37.780 37.780 45.565 -7.785 RESID 113 (L): H 9.131 9.131 8.950 0.181 RESID 114 (L): N 124.996 124.996 113.487 11.509 RESID 114 (L): HA 4.768 4.768 4.413 0.355 RESID 114 (L): CA 50.230 50.230 53.417 -3.187 RESID 114 (L): CB 37.780 37.780 45.431 -7.651 RESID 114 (L): H 8.770 8.770 8.614 0.156 RESID 115 (F): N 125.100 125.100 114.035 11.065 RESID 115 (F): H 8.474 8.474 7.461 1.013 RESID 116 (Q): N 122.313 122.313 117.717 4.596 RESID 116 (Q): HA 3.894 3.894 4.396 -0.502 RESID 116 (Q): H 8.074 8.074 8.838 -0.764 RESID 117 (D): N 117.800 117.800 121.755 -3.955 RESID 117 (D): HA 4.948 4.948 4.756 0.192 RESID 117 (D): H 8.815 8.815 8.403 0.412 RESID 118 (E): N 126.573 126.573 122.729 3.844 RESID 118 (E): HA 3.708 3.708 4.051 -0.343 RESID 118 (E): H 9.228 9.228 8.202 1.026 RESID 119 (S): N 116.603 116.603 112.057 4.546 RESID 119 (S): H 8.842 8.842 8.367 0.475 RESID 120 (S): N 120.418 120.418 117.612 2.806 RESID 120 (S): HA 4.055 4.055 4.469 -0.414 RESID 120 (S): CA 58.870 58.870 59.846 -0.976 RESID 120 (S): CB 60.604 60.604 62.951 -2.347 RESID 120 (S): H 7.585 7.585 7.913 -0.328 RESID 121 (V): N 120.811 120.811 122.570 -1.759 RESID 121 (V): HA 2.784 2.784 3.811 -1.027 RESID 121 (V): CA 63.281 63.281 66.727 -3.446 RESID 121 (V): CB 27.795 27.795 31.166 -3.371 RESID 121 (V): H 7.278 7.278 7.774 -0.496 RESID 122 (Q): N 117.760 117.760 119.158 -1.398 RESID 122 (Q): HA 3.598 3.598 4.283 -0.685 RESID 122 (Q): H 7.085 7.085 7.766 -0.681 RESID 123 (A): N 120.859 120.859 122.324 -1.465 RESID 123 (A): HA 4.038 4.038 4.082 -0.044 RESID 123 (A): H 7.189 7.189 7.609 -0.420 RESID 124 (L): N 121.200 121.200 118.923 2.277 RESID 124 (L): HA 2.632 2.632 3.921 -1.289 RESID 124 (L): CA 54.190 54.190 57.082 -2.892 RESID 124 (L): CB 37.795 37.795 41.245 -3.450 RESID 124 (L): H 7.422 7.422 7.962 -0.540 RESID 125 (I): N 121.069 121.069 117.748 3.321 RESID 125 (I): HA 3.353 3.353 3.681 -0.328 RESID 125 (I): CA 62.708 62.708 64.540 -1.832 RESID 125 (I): H 7.998 7.998 7.770 0.228 RESID 126 (D): N 119.629 119.629 119.169 0.460 RESID 126 (D): HA 4.268 4.268 4.583 -0.315 RESID 126 (D): CA 53.740 53.740 54.757 -1.017 RESID 126 (D): CB 37.669 37.669 41.565 -3.896 RESID 126 (D): H 8.093 8.093 7.595 0.498 RESID 127 (A): N 121.521 121.521 122.388 -0.867 RESID 127 (A): HA 4.375 4.375 4.513 -0.138 RESID 127 (A): CA 49.382 49.382 51.859 -2.477 RESID 127 (A): CB 17.572 17.572 18.268 -0.696 RESID 127 (A): H 7.401 7.401 7.254 0.147 RESID 128 (C): N 117.604 117.604 116.116 1.488 RESID 128 (C): HA 4.513 4.513 4.730 -0.217 RESID 128 (C): CA 58.740 58.740 56.319 2.421 RESID 128 (C): CB 27.155 27.155 29.989 -2.834 RESID 128 (C): H 7.317 7.317 7.230 0.087 RESID 129 (I): N 121.508 121.508 120.814 0.694 RESID 129 (I): HA 4.278 4.278 4.219 0.059 RESID 129 (I): CA 57.170 57.170 60.606 -3.436 RESID 129 (I): CB 37.118 37.118 38.337 -1.219 RESID 129 (I): H 8.959 8.959 8.209 0.750 RESID 130 (E): N 127.148 127.148 123.387 3.761 RESID 130 (E): HA 5.313 5.313 4.718 0.595 RESID 130 (E): CA 51.701 51.701 55.047 -3.346 RESID 130 (E): CB 28.511 28.511 33.397 -4.886 RESID 130 (E): H 8.393 8.393 8.419 -0.026 RESID 131 (E): N 127.652 127.652 123.816 3.836 RESID 131 (E): HA 4.456 4.456 4.599 -0.143 RESID 131 (E): CA 53.082 53.082 55.106 -2.024 RESID 131 (E): CB 29.669 29.669 32.332 -2.663 RESID 131 (E): H 9.126 9.126 8.657 0.469 RESID 133 (G): N 104.859 104.859 106.051 -1.192 RESID 133 (G): CA 42.577 42.577 45.184 -2.607 RESID 133 (G): H 8.791 8.791 8.131 0.660 RESID 134 (K): N 122.658 122.658 116.262 6.396 RESID 134 (K): HA 4.407 4.407 4.611 -0.204 RESID 134 (K): CA 51.842 51.842 55.090 -3.248 RESID 134 (K): CB 33.345 33.345 34.091 -0.746 RESID 134 (K): H 7.808 7.808 7.218 0.590 RESID 135 (L): N 121.163 121.163 119.089 2.074 RESID 135 (L): H 8.109 8.109 7.965 0.144 RESID 136 (Y): N 117.663 117.663 117.505 0.158 RESID 136 (Y): HA 5.690 5.690 5.359 0.331 RESID 136 (Y): CA 53.749 53.749 57.278 -3.529 RESID 136 (Y): CB 39.997 39.997 42.866 -2.869 RESID 136 (Y): H 8.893 8.893 8.543 0.350 RESID 137 (L): N 122.600 122.600 120.066 2.534 RESID 137 (L): HA 4.698 4.698 4.760 -0.062 RESID 137 (L): CA 50.890 50.890 52.655 -1.765 RESID 137 (L): CB 43.361 43.361 46.349 -2.988 RESID 137 (L): H 8.672 8.672 9.071 -0.399 RESID 138 (C): N 122.716 122.716 118.529 4.187 RESID 138 (C): HA 4.979 4.979 4.741 0.238 RESID 138 (C): CA 56.767 56.767 57.447 -0.680 RESID 138 (C): CB 25.374 25.374 29.453 -4.079 RESID 138 (C): H 8.351 8.351 8.742 -0.391 RESID 139 (V): N 120.003 120.003 122.743 -2.740 RESID 139 (V): HA 4.358 4.358 4.313 0.045 RESID 139 (V): CA 57.270 57.270 62.006 -4.736 RESID 139 (V): CB 32.351 32.351 33.163 -0.812 RESID 139 (V): H 8.504 8.504 8.628 -0.124 RESID 140 (S): N 117.330 117.330 118.012 -0.682 RESID 140 (S): HA 5.279 5.279 4.508 0.771 RESID 140 (S): CA 54.327 54.327 60.099 -5.772 RESID 140 (S): CB 62.714 62.714 63.090 -0.376 RESID 140 (S): H 8.230 8.230 8.171 0.059 RESID 141 (S): N 123.696 123.696 119.679 4.017 RESID 141 (S): H 9.237 9.237 8.328 0.909 RESID 142 (P): HA 4.152 4.152 4.528 -0.376 RESID 142 (P): CA 62.677 62.677 63.189 -0.512 RESID 142 (P): CB 29.152 29.152 32.400 -3.248 RESID 143 (T): N 104.358 104.358 112.033 -7.675 RESID 143 (T): H 7.663 7.663 8.374 -0.711 RESID 144 (I): N 125.490 125.490 120.947 4.543 RESID 144 (I): HA 4.176 4.176 4.288 -0.112 RESID 144 (I): CA 57.360 57.360 60.341 -2.981 RESID 144 (I): CB 36.030 36.030 39.234 -3.204 RESID 144 (I): H 7.465 7.465 7.615 -0.150 RESID 145 (K): N 125.943 125.943 126.626 -0.683 RESID 145 (K): HA 4.402 4.402 4.443 -0.041 RESID 145 (K): CA 51.420 51.420 55.853 -4.433 RESID 145 (K): CB 29.784 29.784 34.914 -5.130 RESID 145 (K): H 8.266 8.266 8.090 0.176 RESID 146 (D): N 123.335 123.335 119.128 4.207 RESID 146 (D): HA 3.794 3.794 4.290 -0.496 RESID 146 (D): CA 52.220 52.220 55.475 -3.255 RESID 146 (D): CB 36.573 36.573 40.533 -3.960 RESID 146 (D): H 8.676 8.676 8.411 0.265 RESID 147 (K): N 123.100 123.100 118.186 4.914 RESID 147 (K): H 8.487 8.487 7.543 0.944 RESID 149 (V): N 124.600 124.600 114.886 9.714 RESID 149 (V): HA 4.626 4.626 4.626 0.000 RESID 149 (V): CB 29.903 29.903 35.219 -5.316 RESID 149 (V): H 9.108 9.108 8.615 0.493 RESID 150 (Q): N 124.500 124.500 124.631 -0.131 RESID 150 (Q): CB 26.432 26.432 29.880 -3.448 RESID 150 (Q): H 8.518 8.518 8.752 -0.234 RESID 151 (I): N 128.000 128.000 124.369 3.631 RESID 151 (I): CB 34.305 34.305 41.507 -7.202 RESID 151 (I): H 8.402 8.402 8.166 0.236 RESID 152 (R): N 127.200 127.200 123.704 3.496 RESID 152 (R): HA 5.146 5.146 4.894 0.252 RESID 152 (R): CA 49.680 49.680 54.180 -4.500 RESID 152 (R): CB 29.767 29.767 33.166 -3.399 RESID 152 (R): H 9.351 9.351 8.423 0.928 RESID 153 (P): HA 5.021 5.021 5.463 -0.442 RESID 153 (P): CA 59.003 59.003 61.996 -2.993 RESID 153 (P): CB 30.357 30.357 33.225 -2.868 RESID 154 (W): N 125.145 125.145 120.272 4.873 RESID 154 (W): HA 5.030 5.030 4.908 0.122 RESID 154 (W): CA 53.310 53.310 56.623 -3.313 RESID 154 (W): CB 29.024 29.024 33.129 -4.105 RESID 154 (W): H 10.691 10.691 8.130 2.561 RESID 155 (N): N 129.000 129.000 123.868 5.132 RESID 155 (N): HA 4.451 4.451 4.851 -0.400 RESID 155 (N): CA 49.450 49.450 50.602 -1.152 RESID 155 (N): CB 35.636 35.636 37.642 -2.006 RESID 155 (N): H 8.148 8.148 7.569 0.579 RESID 156 (L): N 124.700 124.700 120.096 4.604 RESID 156 (L): HA 4.121 4.121 4.874 -0.753 RESID 156 (L): CA 54.280 54.280 56.443 -2.163 RESID 156 (L): CB 38.090 38.090 40.325 -2.235 RESID 156 (L): H 8.275 8.275 8.256 0.019 RESID 157 (S): N 113.315 113.315 114.793 -1.478 RESID 157 (S): HA 4.210 4.210 4.392 -0.182 RESID 157 (S): CA 57.310 57.310 58.914 -1.604 RESID 157 (S): CB 60.121 60.121 63.386 -3.265 RESID 157 (S): H 8.505 8.505 8.025 0.480 RESID 158 (D): N 120.177 120.177 120.267 -0.090 RESID 158 (D): HA 4.830 4.830 4.743 0.087 RESID 158 (D): CA 52.414 52.414 54.144 -1.730 RESID 158 (D): CB 37.319 37.319 42.134 -4.815 RESID 158 (D): H 7.715 7.715 7.780 -0.065 RESID 159 (S): N 112.200 112.200 116.143 -3.943 RESID 159 (S): HA 4.420 4.420 4.473 -0.053 RESID 159 (S): CA 57.730 57.730 60.804 -3.074 RESID 159 (S): CB 61.028 61.028 63.515 -2.487 RESID 159 (S): H 7.582 7.582 7.631 -0.049 RESID 160 (D): N 119.564 119.564 120.456 -0.892 RESID 160 (D): HA 5.259 5.259 4.960 0.299 RESID 160 (D): CA 51.530 51.530 53.591 -2.061 RESID 160 (D): CB 43.621 43.621 42.223 1.398 RESID 160 (D): H 7.300 7.300 7.608 -0.308 RESID 161 (F): N 121.500 121.500 123.273 -1.773 RESID 161 (F): HA 4.569 4.569 4.596 -0.027 RESID 161 (F): CB 38.575 38.575 42.004 -3.429 RESID 161 (F): H 8.699 8.699 8.780 -0.081 RESID 162 (V): N 129.301 129.301 122.465 6.836 RESID 162 (V): HA 3.832 3.832 4.301 -0.469 RESID 162 (V): CA 58.855 58.855 62.077 -3.222 RESID 162 (V): CB 28.671 28.671 35.524 -6.853 RESID 162 (V): H 8.020 8.020 8.483 -0.463 RESID 163 (M): N 128.410 128.410 123.794 4.616 RESID 163 (M): HA 3.818 3.818 4.809 -0.991 RESID 163 (M): CA 53.767 53.767 55.244 -1.477 RESID 163 (M): CB 31.896 31.896 34.532 -2.636 RESID 163 (M): H 7.214 7.214 8.959 -1.745 RESID 164 (D): N 116.727 116.727 118.733 -2.006 RESID 164 (D): HA 4.582 4.582 4.819 -0.237 RESID 164 (D): CB 38.718 38.718 44.261 -5.543 RESID 164 (D): H 7.721 7.721 8.105 -0.384 RESID 166 (S): N 116.619 116.619 114.966 1.653 RESID 166 (S): HA 4.194 4.194 4.431 -0.237 RESID 166 (S): CA 56.808 56.808 59.392 -2.584 RESID 166 (S): CB 60.731 60.731 63.624 -2.893 RESID 166 (S): H 8.310 8.310 8.375 -0.065 RESID 167 (Q): N 121.164 121.164 120.648 0.516 RESID 167 (Q): HA 4.612 4.612 4.782 -0.170 RESID 167 (Q): CB 26.455 26.455 30.789 -4.334 RESID 167 (Q): H 6.936 6.936 7.596 -0.660 RESID 168 (P): HA 4.191 4.191 4.392 -0.201 RESID 168 (P): CA 58.869 58.869 62.605 -3.736 RESID 168 (P): CB 28.862 28.862 32.425 -3.563 RESID 169 (L): N 123.552 123.552 118.955 4.597 RESID 169 (L): HA 3.758 3.758 4.405 -0.647 RESID 169 (L): CA 51.798 51.798 53.742 -1.944 RESID 169 (L): CB 37.603 37.603 41.455 -3.852 RESID 169 (L): H 8.168 8.168 8.155 0.013 RESID 170 (D): N 125.918 125.918 122.163 3.755 RESID 170 (D): H 8.414 8.414 7.935 0.479 RESID 171 (P): HA 4.082 4.082 4.465 -0.383 RESID 171 (P): CA 62.190 62.190 64.833 -2.643 RESID 171 (P): CB 29.457 29.457 31.957 -2.500 RESID 172 (R): N 114.928 114.928 115.888 -0.960 RESID 172 (R): HA 4.050 4.050 4.401 -0.351 RESID 172 (R): CA 54.401 54.401 55.802 -1.401 RESID 172 (R): CB 26.160 26.160 29.235 -3.075 RESID 172 (R): H 7.914 7.914 8.614 -0.700 RESID 173 (K): N 117.412 117.412 119.094 -1.682 RESID 173 (K): HA 3.282 3.282 4.442 -1.160 RESID 173 (K): CA 52.416 52.416 55.090 -2.674 RESID 173 (K): CB 30.367 30.367 34.212 -3.845 RESID 173 (K): H 7.401 7.401 8.128 -0.727 RESID 174 (T): N 116.695 116.695 115.520 1.175 RESID 174 (T): HA 5.483 5.483 4.622 0.861 RESID 174 (T): CA 58.529 58.529 62.129 -3.600 RESID 174 (T): CB 66.690 66.690 72.016 -5.326 RESID 174 (T): H 6.913 6.913 7.364 -0.451 RESID 175 (I): N 119.419 119.419 120.811 -1.392 RESID 175 (I): HA 5.138 5.138 4.596 0.542 RESID 175 (I): CA 56.590 56.590 60.363 -3.773 RESID 175 (I): CB 36.499 36.499 42.699 -6.200 RESID 175 (I): H 9.448 9.448 9.139 0.309 RESID 176 (F): N 124.147 124.147 124.159 -0.012 RESID 176 (F): HA 4.932 4.932 5.185 -0.253 RESID 176 (F): CA 53.947 53.947 55.937 -1.990 RESID 176 (F): CB 39.305 39.305 43.307 -4.002 RESID 176 (F): H 9.429 9.429 9.355 0.074 RESID 177 (V): N 126.730 126.730 124.497 2.233 RESID 177 (V): HA 4.809 4.809 4.756 0.053 RESID 177 (V): CA 56.758 56.758 60.002 -3.244 RESID 177 (V): CB 29.783 29.783 35.185 -5.402 RESID 177 (V): H 8.108 8.108 8.393 -0.285 RESID 178 (G): N 114.008 114.008 112.415 1.593 RESID 178 (G): CA 41.570 41.570 43.343 -1.773 RESID 178 (G): H 9.031 9.031 8.794 0.237 RESID 179 (G): N 111.427 111.427 112.513 -1.086 RESID 179 (G): CA 43.020 43.020 44.999 -1.979 RESID 179 (G): H 8.126 8.126 8.054 0.072 RESID 180 (V): N 120.317 120.317 119.439 0.878 RESID 180 (V): HA 3.313 3.313 4.636 -1.323 RESID 180 (V): CA 57.720 57.720 59.020 -1.300 RESID 180 (V): CB 29.608 29.608 32.284 -2.676 RESID 180 (V): H 6.852 6.852 8.041 -1.189 RESID 181 (P): HA 4.234 4.234 4.376 -0.142 RESID 181 (P): CA 59.748 59.748 62.918 -3.170 RESID 182 (R): N 124.337 124.337 117.874 6.463 RESID 182 (R): H 8.691 8.691 8.403 0.288 RESID 183 (P): HA 4.396 4.396 4.795 -0.399 RESID 183 (P): CA 60.670 60.670 63.201 -2.531 RESID 183 (P): CB 28.825 28.825 31.944 -3.119 RESID 184 (L): N 121.200 121.200 118.392 2.808 RESID 184 (L): HA 3.862 3.862 4.875 -1.013 RESID 184 (L): CA 53.230 53.230 53.912 -0.682 RESID 184 (L): CB 40.411 40.411 44.392 -3.981 RESID 184 (L): H 7.450 7.450 7.988 -0.538 RESID 185 (R): N 124.000 124.000 119.314 4.686 RESID 185 (R): HA 4.464 4.464 4.343 0.121 RESID 185 (R): H 8.376 8.376 8.788 -0.412 RESID 186 (A): N 125.906 125.906 121.063 4.843 RESID 186 (A): HA 3.541 3.541 3.839 -0.298 RESID 186 (A): CA 54.006 54.006 53.276 0.730 RESID 186 (A): CB 14.801 14.801 17.190 -2.389 RESID 186 (A): H 8.547 8.547 8.411 0.136 RESID 187 (V): N 116.224 116.224 119.579 -3.355 RESID 187 (V): HA 2.954 2.954 3.551 -0.598 RESID 187 (V): CA 60.592 60.592 65.806 -5.214 RESID 187 (V): CB 27.573 27.573 31.737 -4.164 RESID 187 (V): H 8.699 8.699 8.207 0.492 RESID 188 (E): N 120.948 120.948 117.723 3.225 RESID 188 (E): HA 3.587 3.587 4.201 -0.614 RESID 188 (E): CA 55.458 55.458 58.827 -3.369 RESID 188 (E): CB 26.318 26.318 29.123 -2.805 RESID 188 (E): H 6.125 6.125 8.660 -2.535 RESID 189 (L): N 119.955 119.955 122.041 -2.086 RESID 189 (L): HA 3.699 3.699 3.986 -0.287 RESID 189 (L): CA 54.909 54.909 57.642 -2.733 RESID 189 (L): CB 38.017 38.017 41.689 -3.672 RESID 189 (L): H 7.536 7.536 7.422 0.114 RESID 190 (A): N 118.791 118.791 120.359 -1.568 RESID 190 (A): HA 3.565 3.565 3.936 -0.371 RESID 190 (A): CA 52.506 52.506 54.909 -2.403 RESID 190 (A): CB 15.577 15.577 18.359 -2.782 RESID 190 (A): H 8.121 8.121 7.505 0.616 RESID 191 (M): N 116.393 116.393 116.692 -0.299 RESID 191 (M): HA 3.875 3.875 4.257 -0.382 RESID 191 (M): CA 55.763 55.763 57.958 -2.195 RESID 191 (M): CB 29.141 29.141 32.459 -3.318 RESID 191 (M): H 7.827 7.827 7.442 0.385 RESID 192 (I): N 121.222 121.222 117.399 3.823 RESID 192 (I): HA 3.548 3.548 3.774 -0.226 RESID 192 (I): CA 62.245 62.245 64.080 -1.835 RESID 192 (I): CB 36.148 36.148 37.762 -1.614 RESID 192 (I): H 8.189 8.189 7.319 0.870 RESID 193 (M): N 116.171 116.171 115.871 0.300 RESID 193 (M): HA 4.331 4.331 4.231 0.100 RESID 193 (M): CA 54.085 54.085 57.684 -3.599 RESID 193 (M): CB 28.849 28.849 32.243 -3.394 RESID 193 (M): H 7.632 7.632 7.442 0.190 RESID 194 (D): N 122.971 122.971 121.228 1.743 RESID 194 (D): HA 4.231 4.231 4.534 -0.303 RESID 194 (D): CA 55.322 55.322 56.043 -0.721 RESID 194 (D): CB 40.060 40.060 40.913 -0.853 RESID 194 (D): H 8.802 8.802 7.850 0.952 RESID 195 (R): N 119.387 119.387 118.706 0.681 RESID 195 (R): HA 3.933 3.933 4.108 -0.175 RESID 195 (R): CA 55.770 55.770 57.824 -2.054 RESID 195 (R): CB 27.078 27.078 30.138 -3.060 RESID 195 (R): H 7.796 7.796 7.446 0.350 RESID 196 (L): N 118.014 118.014 118.283 -0.269 RESID 196 (L): HA 3.764 3.764 3.942 -0.178 RESID 196 (L): CA 54.450 54.450 55.888 -1.438 RESID 196 (L): CB 39.829 39.829 43.658 -3.829 RESID 196 (L): H 7.176 7.176 7.351 -0.175 RESID 197 (Y): N 115.117 115.117 118.543 -3.426 RESID 197 (Y): HA 4.784 4.784 4.637 0.147 RESID 197 (Y): CA 55.120 55.120 56.926 -1.806 RESID 197 (Y): CB 39.360 39.360 38.687 0.673 RESID 197 (Y): H 7.941 7.941 7.875 0.066 RESID 198 (G): N 111.692 111.692 108.830 2.862 RESID 198 (G): CA 41.330 41.330 45.278 -3.948 RESID 198 (G): H 8.070 8.070 8.408 -0.338 RESID 199 (G): N 100.236 100.236 107.169 -6.933 RESID 199 (G): CA 44.419 44.419 44.684 -0.265 RESID 199 (G): H 7.755 7.755 8.517 -0.762 RESID 200 (V): N 122.179 122.179 118.248 3.931 RESID 200 (V): HA 3.694 3.694 3.418 0.276 RESID 200 (V): CA 61.621 61.621 63.514 -1.893 RESID 200 (V): CB 29.141 29.141 32.284 -3.143 RESID 200 (V): H 8.087 8.087 7.599 0.488 RESID 201 (C): N 121.071 121.071 125.623 -4.552 RESID 201 (C): HA 4.943 4.943 4.783 0.160 RESID 201 (C): CA 53.821 53.821 59.217 -5.396 RESID 201 (C): CB 26.777 26.777 30.692 -3.915 RESID 201 (C): H 9.177 9.177 8.850 0.327 RESID 202 (Y): N 127.927 127.927 120.193 7.734 RESID 202 (Y): HA 5.190 5.190 4.876 0.314 RESID 202 (Y): CA 54.430 54.430 57.294 -2.864 RESID 202 (Y): CB 39.657 39.657 41.826 -2.169 RESID 202 (Y): H 7.748 7.748 7.901 -0.153 RESID 203 (A): N 128.633 128.633 125.538 3.095 RESID 203 (A): HA 4.668 4.668 5.322 -0.654 RESID 203 (A): CA 47.838 47.838 50.832 -2.994 RESID 203 (A): CB 20.030 20.030 22.666 -2.636 RESID 203 (A): H 8.135 8.135 8.098 0.037 RESID 204 (G): N 107.366 107.366 105.674 1.692 RESID 204 (G): CA 41.300 41.300 45.773 -4.473 RESID 204 (G): H 8.798 8.798 8.398 0.400 RESID 205 (I): N 122.700 122.700 119.839 2.861 RESID 205 (I): CB 36.207 36.207 39.068 -2.861 RESID 205 (I): H 8.882 8.882 8.089 0.793 RESID 206 (D): N 129.550 129.550 126.964 2.586 RESID 206 (D): HA 4.524 4.524 4.623 -0.099 RESID 206 (D): CA 51.810 51.810 54.811 -3.001 RESID 206 (D): CB 37.485 37.485 42.319 -4.834 RESID 206 (D): H 8.765 8.765 8.350 0.415 RESID 207 (T): N 113.305 113.305 116.120 -2.815 RESID 207 (T): HA 4.678 4.678 4.546 0.132 RESID 207 (T): CB 69.251 69.251 72.317 -3.066 RESID 207 (T): H 8.111 8.111 8.111 0.000 RESID 208 (D): N 123.334 123.334 121.679 1.655 RESID 208 (D): HA 4.710 4.710 5.057 -0.347 RESID 208 (D): CA 49.620 49.620 50.986 -1.366 RESID 208 (D): CB 39.160 39.160 43.505 -4.345 RESID 208 (D): H 8.576 8.576 8.704 -0.128 RESID 210 (E): N 118.451 118.451 120.186 -1.735 RESID 210 (E): HA 4.204 4.204 4.261 -0.057 RESID 210 (E): CA 55.334 55.334 59.138 -3.804 RESID 210 (E): CB 27.248 27.248 29.748 -2.500 RESID 210 (E): H 7.798 7.798 8.896 -1.098 RESID 211 (L): N 119.247 119.247 119.072 0.175 RESID 211 (L): HA 4.332 4.332 4.616 -0.284 RESID 211 (L): CA 51.248 51.248 54.591 -3.343 RESID 211 (L): H 9.677 9.677 8.396 1.281 RESID 212 (K): N 120.800 120.800 114.577 6.223 RESID 212 (K): HA 4.019 4.019 4.048 -0.029 RESID 212 (K): CA 53.652 53.652 57.533 -3.881 RESID 212 (K): H 8.105 8.105 8.184 -0.079 RESID 213 (Y): N 118.900 118.900 118.448 0.452 RESID 213 (Y): H 7.305 7.305 7.449 -0.144 RESID 215 (K): N 119.800 119.800 122.409 -2.609 RESID 215 (K): HA 4.299 4.299 4.454 -0.155 RESID 215 (K): CA 52.560 52.560 55.788 -3.228 RESID 215 (K): H 8.364 8.364 8.210 0.154 RESID 216 (G): N 109.618 109.618 107.489 2.129 RESID 216 (G): CA 42.820 42.820 45.098 -2.278 RESID 216 (G): H 8.190 8.190 8.501 -0.311 RESID 217 (A): N 121.816 121.816 120.287 1.529 RESID 217 (A): HA 4.922 4.922 4.720 0.202 RESID 217 (A): H 7.476 7.476 7.384 0.092 RESID 218 (G): N 107.137 107.137 105.565 1.572 RESID 218 (G): CA 42.437 42.437 44.570 -2.133 RESID 218 (G): H 8.489 8.489 8.537 -0.048 RESID 219 (R): N 119.609 119.609 117.482 2.127 RESID 219 (R): HA 5.478 5.478 5.009 0.469 RESID 219 (R): CA 51.409 51.409 55.529 -4.120 RESID 219 (R): CB 32.440 32.440 35.619 -3.179 RESID 219 (R): H 9.024 9.024 8.943 0.081 RESID 220 (V): N 119.200 119.200 118.669 0.531 RESID 220 (V): HA 4.502 4.502 4.887 -0.385 RESID 220 (V): CA 57.918 57.918 60.692 -2.774 RESID 220 (V): H 8.156 8.156 8.514 -0.358 RESID 221 (A): N 130.527 130.527 126.861 3.666 RESID 221 (A): HA 5.161 5.161 5.079 0.082 RESID 221 (A): CA 47.750 47.750 51.416 -3.666 RESID 221 (A): CB 19.901 19.901 21.027 -1.127 RESID 221 (A): H 9.078 9.078 9.050 0.028 RESID 222 (F): N 121.051 121.051 117.707 3.344 RESID 222 (F): HA 5.479 5.479 4.956 0.523 RESID 222 (F): CA 53.880 53.880 55.774 -1.894 RESID 222 (F): CB 40.178 40.178 38.223 1.955 RESID 222 (F): H 8.490 8.490 8.588 -0.098 RESID 223 (S): N 114.321 114.321 120.072 -5.751 RESID 223 (S): HA 4.476 4.476 3.000 1.476 RESID 223 (S): CA 54.827 54.827 59.061 -4.234 RESID 223 (S): CB 61.726 61.726 61.164 0.562 RESID 223 (S): H 10.068 10.068 7.809 2.259 RESID 224 (N): N 117.366 117.366 119.703 -2.337 RESID 224 (N): HA 4.953 4.953 4.879 0.074 RESID 224 (N): CA 49.240 49.240 53.461 -4.221 RESID 224 (N): H 7.305 7.305 8.598 -1.293 RESID 226 (Q): N 119.965 119.965 121.653 -1.688 RESID 226 (Q): HA 3.862 3.862 3.906 -0.044 RESID 226 (Q): CA 57.061 57.061 58.222 -1.161 RESID 226 (Q): CB 24.752 24.752 28.489 -3.737 RESID 226 (Q): H 8.208 8.208 8.925 -0.717 RESID 227 (S): N 120.310 120.310 114.994 5.316 RESID 227 (S): HA 3.903 3.903 4.202 -0.299 RESID 227 (S): CA 60.013 60.013 61.122 -1.109 RESID 227 (S): CB 60.731 60.731 62.940 -2.209 RESID 227 (S): H 8.440 8.440 8.148 0.292 RESID 228 (Y): N 119.894 119.894 120.779 -0.885 RESID 228 (Y): HA 2.977 2.977 4.061 -1.084 RESID 228 (Y): CA 57.780 57.780 59.718 -1.938 RESID 228 (Y): CB 35.028 35.028 37.446 -2.418 RESID 228 (Y): H 6.301 6.301 7.460 -1.159 RESID 229 (I): N 118.643 118.643 119.037 -0.394 RESID 229 (I): HA 3.204 3.204 3.109 0.095 RESID 229 (I): CA 59.746 59.746 62.382 -2.636 RESID 229 (I): CB 33.988 33.988 36.099 -2.111 RESID 229 (I): H 8.218 8.218 6.882 1.336 RESID 230 (A): N 125.700 125.700 120.773 4.927 RESID 230 (A): HA 3.739 3.739 3.989 -0.250 RESID 230 (A): H 7.749 7.749 7.488 0.261 RESID 231 (A): N 121.943 121.943 118.378 3.565 RESID 231 (A): HA 2.786 2.786 4.490 -1.704 RESID 231 (A): CA 51.540 51.540 53.323 -1.783 RESID 231 (A): CB 15.400 15.400 19.867 -4.468 RESID 231 (A): H 6.989 6.989 7.342 -0.353 RESID 232 (I): N 111.341 111.341 117.426 -6.085 RESID 232 (I): HA 3.501 3.501 4.227 -0.726 RESID 232 (I): CA 59.987 59.987 61.874 -1.887 RESID 232 (I): CB 34.285 34.285 39.084 -4.798 RESID 232 (I): H 7.514 7.514 7.670 -0.156 RESID 233 (S): N 117.067 117.067 115.474 1.593 RESID 233 (S): HA 4.007 4.007 4.549 -0.542 RESID 233 (S): CA 57.955 57.955 59.704 -1.749 RESID 233 (S): CB 60.090 60.090 63.693 -3.603 RESID 233 (S): H 7.786 7.786 7.472 0.314 RESID 234 (A): N 125.212 125.212 122.079 3.133 RESID 234 (A): HA 4.218 4.218 4.625 -0.407 RESID 234 (A): CA 50.332 50.332 51.552 -1.220 RESID 234 (A): CB 16.181 16.181 18.631 -2.450 RESID 234 (A): H 7.058 7.058 7.798 -0.740 RESID 235 (R): N 115.145 115.145 120.155 -5.010 RESID 235 (R): HA 3.657 3.657 4.038 -0.381 RESID 235 (R): CA 57.898 57.898 57.641 0.257 RESID 235 (R): CB 26.803 26.803 29.384 -2.581 RESID 235 (R): H 7.294 7.294 8.159 -0.865 RESID 236 (F): N 117.855 117.855 118.869 -1.014 RESID 236 (F): HA 5.560 5.560 4.390 1.170 RESID 236 (F): CA 53.134 53.134 58.873 -5.739 RESID 236 (F): CB 38.926 38.926 38.522 0.404 RESID 236 (F): H 8.324 8.324 7.447 0.877 RESID 237 (V): N 121.353 121.353 123.461 -2.108 RESID 237 (V): HA 4.219 4.219 4.331 -0.112 RESID 237 (V): CA 57.420 57.420 60.082 -2.662 RESID 237 (V): CB 32.989 32.989 35.850 -2.861 RESID 237 (V): H 8.651 8.651 8.023 0.628 RESID 238 (Q): N 127.520 127.520 119.998 7.522 RESID 238 (Q): HA 4.313 4.313 4.490 -0.177 RESID 238 (Q): CA 51.860 51.860 57.823 -5.963 RESID 238 (Q): CB 25.171 25.171 29.177 -4.006 RESID 238 (Q): H 8.521 8.521 8.385 0.136 RESID 239 (L): N 129.257 129.257 120.272 8.985 RESID 239 (L): HA 4.196 4.196 4.503 -0.307 RESID 239 (L): CA 51.580 51.580 54.976 -3.396 RESID 239 (L): CB 39.241 39.241 44.500 -5.259 RESID 239 (L): H 8.990 8.990 8.747 0.243 RESID 240 (Q): N 123.621 123.621 118.142 5.479 RESID 240 (Q): HA 5.048 5.048 3.954 1.094 RESID 240 (Q): CA 51.548 51.548 56.711 -5.163 RESID 240 (Q): CB 27.620 27.620 26.951 0.669 RESID 240 (Q): H 7.821 7.821 7.843 -0.022 RESID 241 (H): N 125.123 125.123 115.712 9.411 RESID 241 (H): HA 4.385 4.385 4.813 -0.428 RESID 241 (H): CA 53.950 53.950 54.127 -0.177 RESID 241 (H): CB 29.706 29.706 32.395 -2.689 RESID 241 (H): H 8.327 8.327 8.037 0.289 RESID 244 (I): N 122.800 122.800 121.109 1.691 RESID 244 (I): HA 3.813 3.813 4.235 -0.422 RESID 244 (I): CA 58.200 58.200 60.651 -2.451 RESID 244 (I): CB 35.039 35.039 39.736 -4.697 RESID 244 (I): H 8.075 8.075 7.381 0.694 RESID 245 (D): N 129.002 129.002 122.696 6.306 RESID 245 (D): HA 5.132 5.132 4.959 0.173 RESID 245 (D): CA 50.628 50.628 55.791 -5.163 RESID 245 (D): CB 38.310 38.310 42.809 -4.499 RESID 245 (D): H 8.231 8.231 8.744 -0.513 RESID 246 (K): N 125.106 125.106 116.350 8.756 RESID 246 (K): HA 4.475 4.475 4.699 -0.224 RESID 246 (K): CA 51.812 51.812 56.348 -4.536 RESID 246 (K): CB 33.996 33.996 34.254 -0.258 RESID 246 (K): H 8.498 8.498 7.892 0.606 RESID 247 (R): N 128.309 128.309 118.907 9.402 RESID 247 (R): HA 4.716 4.716 4.941 -0.225 RESID 247 (R): CA 53.080 53.080 55.474 -2.394 RESID 247 (R): CB 28.187 28.187 32.741 -4.554 RESID 247 (R): H 8.446 8.446 7.909 0.537 RESID 248 (V): N 121.880 121.880 122.090 -0.210 RESID 248 (V): HA 4.810 4.810 4.305 0.505 RESID 248 (V): CA 56.320 56.320 60.399 -4.079 RESID 248 (V): CB 30.494 30.494 35.799 -5.305 RESID 248 (V): H 9.013 9.013 8.495 0.518 RESID 249 (E): N 122.036 122.036 126.891 -4.855 RESID 249 (E): HA 4.421 4.421 4.461 -0.040 RESID 249 (E): CA 51.500 51.500 54.915 -3.415 RESID 249 (E): CB 29.500 29.500 32.240 -2.740 RESID 249 (E): H 8.071 8.071 8.167 -0.096 RESID 250 (V): N 124.823 124.823 123.641 1.182 RESID 250 (V): HA 5.013 5.013 5.088 -0.075 RESID 250 (V): CA 57.420 57.420 61.387 -3.967 RESID 250 (V): CB 31.083 31.083 35.335 -4.252 RESID 250 (V): H 8.864 8.864 8.499 0.365 RESID 251 (K): N 124.108 124.108 123.477 0.631 RESID 251 (K): HA 4.856 4.856 5.003 -0.147 RESID 251 (K): CA 50.475 50.475 53.394 -2.919 RESID 251 (K): CB 31.807 31.807 32.714 -0.907 RESID 251 (K): H 8.793 8.793 8.885 -0.092 RESID 253 (Y): N 125.100 125.100 124.438 0.662 RESID 253 (Y): HA 4.292 4.292 4.480 -0.188 RESID 253 (Y): CA 56.520 56.520 58.703 -2.183 RESID 253 (Y): CB 36.872 36.872 37.402 -0.530 RESID 253 (Y): H 8.458 8.458 8.342 0.116 N HA C CA CB H RESID 58 (E): 2.084 ----- ----- ----- ----- 0.042 RESID 59 (R): 0.238 ----- ----- ----- ----- -0.311 RESID 60 (V): 4.757 0.270 ----- -5.048 -1.724 -0.412 RESID 61 (E): 4.886 -0.607 ----- -2.160 -4.368 -0.071 RESID 62 (R): 0.787 -0.138 ----- -3.891 -1.775 0.073 RESID 63 (Y): 3.697 -0.099 ----- -2.351 -1.486 0.957 RESID 64 (S): -3.763 ----- ----- ----- ----- -0.609 RESID 65 (R): -0.159 -0.375 ----- -1.248 ----- -0.279 RESID 66 (K): -0.859 0.836 ----- -4.856 ----- 0.808 RESID 67 (V): 0.968 -0.680 ----- -2.316 -2.376 0.507 RESID 68 (F): -0.241 ----- ----- ----- -4.850 -1.262 RESID 69 (V): 5.952 0.340 ----- -4.445 -4.638 0.091 RESID 70 (G): -1.558 ----- ----- -4.142 ----- 0.726 RESID 71 (G): 0.113 ----- ----- -1.617 ----- -0.042 RESID 72 (L): -2.041 -0.233 ----- -3.393 -3.317 0.789 RESID 74 (P): ----- -0.051 ----- -3.392 ----- ----- RESID 75 (D): -2.677 0.004 ----- -3.801 -6.031 0.498 RESID 76 (I): -4.024 0.079 ----- -2.744 ----- -1.348 RESID 77 (D): 1.346 -0.080 ----- -3.557 -4.415 -0.042 RESID 78 (E): -1.547 -0.521 ----- -2.473 -2.316 -0.588 RESID 79 (D): 3.374 -0.168 ----- ----- ----- 0.445 RESID 80 (E): 3.088 -0.010 ----- -3.267 -2.717 0.461 RESID 81 (I): 4.092 -0.396 ----- 0.155 -2.481 0.947 RESID 82 (T): 0.061 -0.598 ----- -1.191 -3.070 0.643 RESID 83 (A): 1.393 -0.589 ----- -0.735 -3.476 0.839 RESID 84 (S): -0.714 -0.101 ----- -2.053 -3.163 0.283 RESID 85 (F): -3.534 0.195 ----- -1.015 ----- 0.178 RESID 86 (R): 2.243 ----- ----- ----- ----- -0.420 RESID 87 (R): -2.451 ----- ----- ----- ----- -1.138 RESID 88 (F): 1.117 -0.028 ----- -0.761 -2.926 -0.831 RESID 89 (G): 3.223 ----- ----- ----- ----- -0.156 RESID 90 (P): ----- -0.388 ----- -2.580 -3.373 ----- RESID 91 (L): 4.963 -0.208 ----- -0.436 -5.165 -0.015 RESID 92 (I): -2.736 -0.203 ----- -3.257 -3.200 -1.149 RESID 93 (V): 4.018 -0.072 ----- ----- ----- 0.312 RESID 94 (D): 4.421 0.114 ----- ----- -0.960 0.789 RESID 95 (W): -4.978 -0.378 ----- ----- ----- -0.401 RESID 98 (K): 0.930 ----- ----- ----- ----- -0.223 RESID 100 (E): -1.729 ----- ----- ----- ----- -0.390 RESID 105 (F): -2.308 ----- ----- ----- ----- -0.163 RESID 108 (K): -3.599 ----- ----- ----- ----- 0.065 RESID 109 (G): 1.145 ----- ----- -2.063 ----- -0.906 RESID 110 (Y): 0.085 0.347 ----- -3.308 -1.394 -0.062 RESID 111 (A): 0.071 -0.641 ----- -3.897 -3.354 -0.056 RESID 112 (F): -2.473 ----- ----- ----- ----- 0.479 RESID 113 (L): 2.761 -0.933 ----- -4.702 -7.785 0.181 RESID 114 (L): 11.509 0.355 ----- -3.187 -7.651 0.156 RESID 115 (F): 11.065 ----- ----- ----- ----- 1.013 RESID 116 (Q): 4.596 -0.502 ----- ----- ----- -0.764 RESID 117 (D): -3.955 0.192 ----- ----- ----- 0.412 RESID 118 (E): 3.844 -0.343 ----- ----- ----- 1.026 RESID 119 (S): 4.546 ----- ----- ----- ----- 0.475 RESID 120 (S): 2.806 -0.414 ----- -0.976 -2.347 -0.328 RESID 121 (V): -1.759 -1.027 ----- -3.446 -3.371 -0.496 RESID 122 (Q): -1.398 -0.685 ----- ----- ----- -0.681 RESID 123 (A): -1.465 -0.044 ----- ----- ----- -0.420 RESID 124 (L): 2.277 -1.289 ----- -2.892 -3.450 -0.540 RESID 125 (I): 3.321 -0.328 ----- -1.832 ----- 0.228 RESID 126 (D): 0.460 -0.315 ----- -1.017 -3.896 0.498 RESID 127 (A): -0.867 -0.138 ----- -2.477 -0.696 0.147 RESID 128 (C): 1.488 -0.217 ----- 2.421 -2.834 0.087 RESID 129 (I): 0.694 0.059 ----- -3.436 -1.219 0.750 RESID 130 (E): 3.761 0.595 ----- -3.346 -4.886 -0.026 RESID 131 (E): 3.836 -0.143 ----- -2.024 -2.663 0.469 RESID 133 (G): -1.192 ----- ----- -2.607 ----- 0.660 RESID 134 (K): 6.396 -0.204 ----- -3.248 -0.746 0.590 RESID 135 (L): 2.074 ----- ----- ----- ----- 0.144 RESID 136 (Y): 0.158 0.331 ----- -3.529 -2.869 0.350 RESID 137 (L): 2.534 -0.062 ----- -1.765 -2.988 -0.399 RESID 138 (C): 4.187 0.238 ----- -0.680 -4.079 -0.391 RESID 139 (V): -2.740 0.045 ----- -4.736 -0.812 -0.124 RESID 140 (S): -0.682 0.771 ----- -5.772 -0.376 0.059 RESID 141 (S): 4.017 ----- ----- ----- ----- 0.909 RESID 142 (P): ----- -0.376 ----- -0.512 -3.248 ----- RESID 143 (T): -7.675 ----- ----- ----- ----- -0.711 RESID 144 (I): 4.543 -0.112 ----- -2.981 -3.204 -0.150 RESID 145 (K): -0.683 -0.041 ----- -4.433 -5.130 0.176 RESID 146 (D): 4.207 -0.496 ----- -3.255 -3.960 0.265 RESID 147 (K): 4.914 ----- ----- ----- ----- 0.944 RESID 149 (V): 9.714 0.000 ----- ----- -5.316 0.493 RESID 150 (Q): -0.131 ----- ----- ----- -3.448 -0.234 RESID 151 (I): 3.631 ----- ----- ----- -7.202 0.236 RESID 152 (R): 3.496 0.252 ----- -4.500 -3.399 0.928 RESID 153 (P): ----- -0.442 ----- -2.993 -2.868 ----- RESID 154 (W): 4.873 0.122 ----- -3.313 -4.105 2.561 RESID 155 (N): 5.132 -0.400 ----- -1.152 -2.006 0.579 RESID 156 (L): 4.604 -0.753 ----- -2.163 -2.235 0.019 RESID 157 (S): -1.478 -0.182 ----- -1.604 -3.265 0.480 RESID 158 (D): -0.090 0.087 ----- -1.730 -4.815 -0.065 RESID 159 (S): -3.943 -0.053 ----- -3.074 -2.487 -0.049 RESID 160 (D): -0.892 0.299 ----- -2.061 1.398 -0.308 RESID 161 (F): -1.773 -0.027 ----- ----- -3.429 -0.081 RESID 162 (V): 6.836 -0.469 ----- -3.222 -6.853 -0.463 RESID 163 (M): 4.616 -0.991 ----- -1.477 -2.636 -1.745 RESID 164 (D): -2.006 -0.237 ----- ----- -5.543 -0.384 RESID 166 (S): 1.653 -0.237 ----- -2.584 -2.893 -0.065 RESID 167 (Q): 0.516 -0.170 ----- ----- -4.334 -0.660 RESID 168 (P): ----- -0.201 ----- -3.736 -3.563 ----- RESID 169 (L): 4.597 -0.647 ----- -1.944 -3.852 0.013 RESID 170 (D): 3.755 ----- ----- ----- ----- 0.479 RESID 171 (P): ----- -0.383 ----- -2.643 -2.500 ----- RESID 172 (R): -0.960 -0.351 ----- -1.401 -3.075 -0.700 RESID 173 (K): -1.682 -1.160 ----- -2.674 -3.845 -0.727 RESID 174 (T): 1.175 0.861 ----- -3.600 -5.326 -0.451 RESID 175 (I): -1.392 0.542 ----- -3.773 -6.200 0.309 RESID 176 (F): -0.012 -0.253 ----- -1.990 -4.002 0.074 RESID 177 (V): 2.233 0.053 ----- -3.244 -5.402 -0.285 RESID 178 (G): 1.593 ----- ----- -1.773 ----- 0.237 RESID 179 (G): -1.086 ----- ----- -1.979 ----- 0.072 RESID 180 (V): 0.878 -1.323 ----- -1.300 -2.676 -1.189 RESID 181 (P): ----- -0.142 ----- -3.170 ----- ----- RESID 182 (R): 6.463 ----- ----- ----- ----- 0.288 RESID 183 (P): ----- -0.399 ----- -2.531 -3.119 ----- RESID 184 (L): 2.808 -1.013 ----- -0.682 -3.981 -0.538 RESID 185 (R): 4.686 0.121 ----- ----- ----- -0.412 RESID 186 (A): 4.843 -0.298 ----- 0.730 -2.389 0.136 RESID 187 (V): -3.355 -0.598 ----- -5.214 -4.164 0.492 RESID 188 (E): 3.225 -0.614 ----- -3.369 -2.805 -2.535 RESID 189 (L): -2.086 -0.287 ----- -2.733 -3.672 0.114 RESID 190 (A): -1.568 -0.371 ----- -2.403 -2.782 0.616 RESID 191 (M): -0.299 -0.382 ----- -2.195 -3.318 0.385 RESID 192 (I): 3.823 -0.226 ----- -1.835 -1.614 0.870 RESID 193 (M): 0.300 0.100 ----- -3.599 -3.394 0.190 RESID 194 (D): 1.743 -0.303 ----- -0.721 -0.853 0.952 RESID 195 (R): 0.681 -0.175 ----- -2.054 -3.060 0.350 RESID 196 (L): -0.269 -0.178 ----- -1.438 -3.829 -0.175 RESID 197 (Y): -3.426 0.147 ----- -1.806 0.673 0.066 RESID 198 (G): 2.862 ----- ----- -3.948 ----- -0.338 RESID 199 (G): -6.933 ----- ----- -0.265 ----- -0.762 RESID 200 (V): 3.931 0.276 ----- -1.893 -3.143 0.488 RESID 201 (C): -4.552 0.160 ----- -5.396 -3.915 0.327 RESID 202 (Y): 7.734 0.314 ----- -2.864 -2.169 -0.153 RESID 203 (A): 3.095 -0.654 ----- -2.994 -2.636 0.037 RESID 204 (G): 1.692 ----- ----- -4.473 ----- 0.400 RESID 205 (I): 2.861 ----- ----- ----- -2.861 0.793 RESID 206 (D): 2.586 -0.099 ----- -3.001 -4.834 0.415 RESID 207 (T): -2.815 0.132 ----- ----- -3.066 0.000 RESID 208 (D): 1.655 -0.347 ----- -1.366 -4.345 -0.128 RESID 210 (E): -1.735 -0.057 ----- -3.804 -2.500 -1.098 RESID 211 (L): 0.175 -0.284 ----- -3.343 ----- 1.281 RESID 212 (K): 6.223 -0.029 ----- -3.881 ----- -0.079 RESID 213 (Y): 0.452 ----- ----- ----- ----- -0.144 RESID 215 (K): -2.609 -0.155 ----- -3.228 ----- 0.154 RESID 216 (G): 2.129 ----- ----- -2.278 ----- -0.311 RESID 217 (A): 1.529 0.202 ----- ----- ----- 0.092 RESID 218 (G): 1.572 ----- ----- -2.133 ----- -0.048 RESID 219 (R): 2.127 0.469 ----- -4.120 -3.179 0.081 RESID 220 (V): 0.531 -0.385 ----- -2.774 ----- -0.358 RESID 221 (A): 3.666 0.082 ----- -3.666 -1.127 0.028 RESID 222 (F): 3.344 0.523 ----- -1.894 1.955 -0.098 RESID 223 (S): -5.751 1.476 ----- -4.234 0.562 2.259 RESID 224 (N): -2.337 0.074 ----- -4.221 ----- -1.293 RESID 226 (Q): -1.688 -0.044 ----- -1.161 -3.737 -0.717 RESID 227 (S): 5.316 -0.299 ----- -1.109 -2.209 0.292 RESID 228 (Y): -0.885 -1.084 ----- -1.938 -2.418 -1.159 RESID 229 (I): -0.394 0.095 ----- -2.636 -2.111 1.336 RESID 230 (A): 4.927 -0.250 ----- ----- ----- 0.261 RESID 231 (A): 3.565 -1.704 ----- -1.783 -4.468 -0.353 RESID 232 (I): -6.085 -0.726 ----- -1.887 -4.798 -0.156 RESID 233 (S): 1.593 -0.542 ----- -1.749 -3.603 0.314 RESID 234 (A): 3.133 -0.407 ----- -1.220 -2.450 -0.740 RESID 235 (R): -5.010 -0.381 ----- 0.257 -2.581 -0.865 RESID 236 (F): -1.014 1.170 ----- -5.739 0.404 0.877 RESID 237 (V): -2.108 -0.112 ----- -2.662 -2.861 0.628 RESID 238 (Q): 7.522 -0.177 ----- -5.963 -4.006 0.136 RESID 239 (L): 8.985 -0.307 ----- -3.396 -5.259 0.243 RESID 240 (Q): 5.479 1.094 ----- -5.163 0.669 -0.022 RESID 241 (H): 9.411 -0.428 ----- -0.177 -2.689 0.289 RESID 244 (I): 1.691 -0.422 ----- -2.451 -4.697 0.694 RESID 245 (D): 6.306 0.173 ----- -5.163 -4.499 -0.513 RESID 246 (K): 8.756 -0.224 ----- -4.536 -0.258 0.606 RESID 247 (R): 9.402 -0.225 ----- -2.394 -4.554 0.537 RESID 248 (V): -0.210 0.505 ----- -4.079 -5.305 0.518 RESID 249 (E): -4.855 -0.040 ----- -3.415 -2.740 -0.096 RESID 250 (V): 1.182 -0.075 ----- -3.967 -4.252 0.365 RESID 251 (K): 0.631 -0.147 ----- -2.919 -0.907 -0.092 RESID 253 (Y): 0.662 -0.188 ----- -2.183 -0.530 0.116 DATA CS_STAT_INFO N RMS: 3.777 ppm Count: 169 Average Difference: -1.328 +/- 3.547 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 164 Average Difference: 0.157 +/- 0.454 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: 3.014 ppm Count: 136 Average Difference: 2.665 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 3.576 ppm Count: 124 Average Difference: 3.144 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 169 Average Difference: -0.044 +/- 0.646 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.002 -3.643 RESID 58 (E): N 121.271 121.271 118.473 2.798 RESID 58 (E): H 8.290 8.290 8.761 -0.471 RESID 59 (R): N 123.406 123.406 120.605 2.801 RESID 59 (R): H 8.218 8.218 7.937 0.281 RESID 60 (V): N 124.100 124.100 120.757 3.343 RESID 60 (V): HA 3.993 3.993 4.328 -0.335 RESID 60 (V): CA 58.790 58.790 60.994 -2.204 RESID 60 (V): CB 29.699 29.699 34.323 -4.624 RESID 60 (V): H 8.076 8.076 8.259 -0.183 RESID 61 (E): N 125.900 125.900 126.121 -0.221 RESID 61 (E): HA 4.107 4.107 4.262 -0.155 RESID 61 (E): CA 53.580 53.580 55.894 -2.313 RESID 61 (E): CB 27.290 27.290 30.514 -3.224 RESID 61 (E): H 8.305 8.305 8.431 -0.126 RESID 62 (R): N 123.400 123.400 117.190 6.210 RESID 62 (R): HA 4.225 4.225 4.621 -0.396 RESID 62 (R): CA 52.600 52.600 54.014 -1.413 RESID 62 (R): CB 30.054 30.054 33.260 -3.206 RESID 62 (R): H 8.794 8.794 7.989 0.805 RESID 63 (Y): N 120.324 120.324 117.593 2.731 RESID 63 (Y): HA 5.524 5.524 5.342 0.182 RESID 63 (Y): CA 53.450 53.450 56.184 -2.734 RESID 63 (Y): CB 39.989 39.989 41.592 -1.603 RESID 63 (Y): H 8.714 8.714 8.554 0.160 RESID 64 (S): N 111.734 111.734 115.886 -4.152 RESID 64 (S): H 8.518 8.518 8.960 -0.442 RESID 65 (R): N 126.831 126.831 125.289 1.542 RESID 65 (R): HA 4.075 4.075 4.418 -0.343 RESID 65 (R): CA 55.910 55.910 56.557 -0.647 RESID 65 (R): H 8.835 8.835 9.010 -0.175 RESID 66 (K): N 121.273 121.273 122.325 -1.052 RESID 66 (K): HA 5.162 5.162 4.701 0.461 RESID 66 (K): CA 51.730 51.730 56.398 -4.668 RESID 66 (K): H 8.170 8.170 7.367 0.803 RESID 67 (V): N 127.500 127.500 126.166 1.334 RESID 67 (V): HA 4.258 4.258 4.886 -0.628 RESID 67 (V): CA 58.100 58.100 60.594 -2.494 RESID 67 (V): CB 33.200 33.200 35.526 -2.326 RESID 67 (V): H 9.276 9.276 8.999 0.277 RESID 68 (F): N 128.235 128.235 127.967 0.268 RESID 68 (F): CB 37.065 37.065 42.499 -5.434 RESID 68 (F): H 7.362 7.362 9.017 -1.655 RESID 69 (V): N 127.600 127.600 121.608 5.992 RESID 69 (V): HA 5.073 5.073 5.071 0.002 RESID 69 (V): CA 55.842 55.842 59.994 -4.152 RESID 69 (V): CB 30.605 30.605 35.514 -4.909 RESID 69 (V): H 8.008 8.008 7.781 0.227 RESID 70 (G): N 110.749 110.749 110.093 0.656 RESID 70 (G): CA 41.222 41.222 45.831 -4.609 RESID 70 (G): H 8.728 8.728 8.148 0.580 RESID 71 (G): N 109.222 109.222 109.182 0.040 RESID 71 (G): CA 42.774 42.774 44.470 -1.696 RESID 71 (G): H 7.905 7.905 8.123 -0.218 RESID 72 (L): N 119.900 119.900 122.417 -2.517 RESID 72 (L): HA 3.945 3.945 4.273 -0.328 RESID 72 (L): CA 50.380 50.380 53.548 -3.168 RESID 72 (L): CB 37.845 37.845 41.202 -3.357 RESID 72 (L): H 8.340 8.340 7.786 0.554 RESID 74 (P): HA 4.199 4.199 4.316 -0.117 RESID 74 (P): CA 60.806 60.806 64.040 -3.233 RESID 75 (D): N 115.230 115.230 118.213 -2.983 RESID 75 (D): HA 3.923 3.923 4.665 -0.742 RESID 75 (D): CA 49.240 49.240 53.202 -3.962 RESID 75 (D): CB 35.792 35.792 42.517 -6.725 RESID 75 (D): H 8.196 8.196 7.648 0.548 RESID 76 (I): N 119.108 119.108 124.632 -5.524 RESID 76 (I): HA 4.485 4.485 4.331 0.154 RESID 76 (I): CA 57.170 57.170 59.459 -2.289 RESID 76 (I): H 6.844 6.844 7.907 -1.063 RESID 77 (D): N 125.800 125.800 124.255 1.545 RESID 77 (D): HA 4.815 4.815 5.017 -0.202 RESID 77 (D): CA 48.730 48.730 52.615 -3.885 RESID 77 (D): CB 39.543 39.543 43.785 -4.242 RESID 77 (D): H 8.060 8.060 7.954 0.106 RESID 78 (E): N 118.813 118.813 121.185 -2.372 RESID 78 (E): HA 3.763 3.763 4.194 -0.431 RESID 78 (E): CA 57.470 57.470 60.189 -2.719 RESID 78 (E): CB 27.327 27.327 29.872 -2.545 RESID 78 (E): H 8.575 8.575 9.126 -0.551 RESID 79 (D): N 122.700 122.700 117.830 4.870 RESID 79 (D): HA 4.342 4.342 4.480 -0.138 RESID 79 (D): H 8.460 8.460 8.018 0.442 RESID 80 (E): N 123.900 123.900 120.794 3.106 RESID 80 (E): HA 4.151 4.151 4.166 -0.015 RESID 80 (E): CA 55.570 55.570 58.769 -3.199 RESID 80 (E): CB 26.852 26.852 29.604 -2.752 RESID 80 (E): H 8.473 8.473 7.981 0.492 RESID 81 (I): N 123.203 123.203 119.252 3.951 RESID 81 (I): HA 3.524 3.524 3.829 -0.305 RESID 81 (I): CA 63.642 63.642 63.621 0.021 RESID 81 (I): CB 34.980 34.980 37.583 -2.603 RESID 81 (I): H 8.761 8.761 7.851 0.910 RESID 82 (T): N 116.713 116.713 116.909 -0.196 RESID 82 (T): HA 3.575 3.575 4.107 -0.532 RESID 82 (T): CA 65.120 65.120 66.766 -1.646 RESID 82 (T): CB 65.487 65.487 68.554 -3.067 RESID 82 (T): H 8.356 8.356 7.725 0.631 RESID 83 (A): N 122.171 122.171 122.255 -0.084 RESID 83 (A): HA 3.923 3.923 4.471 -0.548 RESID 83 (A): CA 52.224 52.224 53.949 -1.725 RESID 83 (A): CB 15.333 15.333 18.157 -2.824 RESID 83 (A): H 8.202 8.202 7.494 0.708 RESID 84 (S): N 113.950 113.950 116.026 -2.076 RESID 84 (S): HA 4.127 4.127 4.351 -0.224 RESID 84 (S): CA 58.935 58.935 62.017 -3.082 RESID 84 (S): CB 60.477 60.477 63.333 -2.856 RESID 84 (S): H 7.748 7.748 7.714 0.034 RESID 85 (F): N 115.524 115.524 117.616 -2.092 RESID 85 (F): HA 4.812 4.812 4.514 0.297 RESID 85 (F): CA 56.301 56.301 57.860 -1.559 RESID 85 (F): H 7.443 7.443 7.734 -0.291 RESID 86 (R): N 122.590 122.590 118.435 4.155 RESID 86 (R): H 8.087 8.087 8.017 0.070 RESID 87 (R): N 118.400 118.400 117.438 0.962 RESID 87 (R): H 7.807 7.807 8.154 -0.347 RESID 88 (F): N 119.507 119.507 117.988 1.519 RESID 88 (F): HA 4.457 4.457 4.592 -0.135 RESID 88 (F): CA 56.130 56.130 57.986 -1.856 RESID 88 (F): CB 35.540 35.540 40.090 -4.550 RESID 88 (F): H 7.627 7.627 7.766 -0.139 RESID 89 (G): N 111.571 111.571 111.477 0.094 RESID 89 (G): H 7.645 7.645 8.699 -1.054 RESID 90 (P): HA 4.228 4.228 4.428 -0.200 RESID 90 (P): CA 60.609 60.609 63.315 -2.706 RESID 90 (P): CB 28.992 28.992 32.379 -3.387 RESID 91 (L): N 121.878 121.878 117.039 4.839 RESID 91 (L): HA 4.968 4.968 4.190 0.778 RESID 91 (L): CA 52.490 52.490 52.642 -0.151 RESID 91 (L): CB 40.648 40.648 44.313 -3.665 RESID 91 (L): H 7.992 7.992 7.708 0.284 RESID 92 (I): N 116.400 116.400 118.654 -2.254 RESID 92 (I): HA 4.288 4.288 4.530 -0.242 RESID 92 (I): CA 56.923 56.923 59.868 -2.945 RESID 92 (I): CB 38.873 38.873 41.610 -2.737 RESID 92 (I): H 7.601 7.601 8.004 -0.403 RESID 93 (V): N 123.826 123.826 119.749 4.077 RESID 93 (V): HA 4.626 4.626 4.672 -0.046 RESID 93 (V): H 8.412 8.412 8.020 0.392 RESID 94 (D): N 126.401 126.401 123.846 2.555 RESID 94 (D): HA 4.635 4.635 4.684 -0.049 RESID 94 (D): CB 43.133 43.133 43.969 -0.836 RESID 94 (D): H 9.072 9.072 8.274 0.798 RESID 95 (W): N 118.737 118.737 122.313 -3.576 RESID 95 (W): HA 4.782 4.782 5.139 -0.357 RESID 95 (W): H 7.724 7.724 7.502 0.222 RESID 98 (K): N 124.200 124.200 118.745 5.455 RESID 98 (K): H 7.734 7.734 7.596 0.138 RESID 100 (E): N 117.500 117.500 118.052 -0.552 RESID 100 (E): H 8.040 8.040 8.502 -0.462 RESID 105 (F): N 118.793 118.793 119.844 -1.051 RESID 105 (F): H 7.483 7.483 7.498 -0.015 RESID 108 (K): N 117.810 117.810 119.598 -1.788 RESID 108 (K): H 8.146 8.146 8.167 -0.021 RESID 109 (G): N 106.220 106.220 109.126 -2.906 RESID 109 (G): CA 43.230 43.230 44.764 -1.534 RESID 109 (G): H 7.186 7.186 8.120 -0.934 RESID 110 (Y): N 115.198 115.198 119.043 -3.845 RESID 110 (Y): HA 5.310 5.310 4.870 0.440 RESID 110 (Y): CA 51.670 51.670 54.989 -3.318 RESID 110 (Y): CB 38.773 38.773 39.937 -1.164 RESID 110 (Y): H 6.865 6.865 8.189 -1.324 RESID 111 (A): N 120.226 120.226 120.645 -0.419 RESID 111 (A): HA 4.269 4.269 4.749 -0.480 RESID 111 (A): CA 47.309 47.309 51.137 -3.828 RESID 111 (A): CB 19.454 19.454 22.530 -3.076 RESID 111 (A): H 8.583 8.583 8.370 0.213 RESID 112 (F): N 114.600 114.600 117.495 -2.895 RESID 112 (F): H 9.000 9.000 8.259 0.741 RESID 113 (L): N 121.652 121.652 119.650 2.002 RESID 113 (L): HA 4.274 4.274 5.264 -0.990 RESID 113 (L): CA 49.340 49.340 53.695 -4.355 RESID 113 (L): CB 37.780 37.780 46.186 -8.406 RESID 113 (L): H 9.131 9.131 9.151 -0.020 RESID 114 (L): N 124.996 124.996 115.103 9.893 RESID 114 (L): HA 4.768 4.768 5.526 -0.758 RESID 114 (L): CA 50.230 50.230 53.698 -3.468 RESID 114 (L): CB 37.780 37.780 45.130 -7.350 RESID 114 (L): H 8.770 8.770 8.647 0.123 RESID 115 (F): N 125.100 125.100 118.008 7.092 RESID 115 (F): H 8.474 8.474 7.943 0.531 RESID 116 (Q): N 122.313 122.313 118.503 3.810 RESID 116 (Q): HA 3.894 3.894 4.434 -0.540 RESID 116 (Q): H 8.074 8.074 9.215 -1.141 RESID 117 (D): N 117.800 117.800 118.911 -1.111 RESID 117 (D): HA 4.948 4.948 4.874 0.074 RESID 117 (D): H 8.815 8.815 8.001 0.814 RESID 118 (E): N 126.573 126.573 120.227 6.346 RESID 118 (E): HA 3.708 3.708 4.593 -0.885 RESID 118 (E): H 9.228 9.228 8.804 0.424 RESID 119 (S): N 116.603 116.603 117.337 -0.734 RESID 119 (S): H 8.842 8.842 8.599 0.243 RESID 120 (S): N 120.418 120.418 117.704 2.714 RESID 120 (S): HA 4.055 4.055 4.326 -0.271 RESID 120 (S): CA 58.870 58.870 60.842 -1.972 RESID 120 (S): CB 60.604 60.604 63.044 -2.440 RESID 120 (S): H 7.585 7.585 8.631 -1.046 RESID 121 (V): N 120.811 120.811 121.214 -0.403 RESID 121 (V): HA 2.784 2.784 3.849 -1.065 RESID 121 (V): CA 63.281 63.281 66.311 -3.030 RESID 121 (V): CB 27.795 27.795 31.672 -3.877 RESID 121 (V): H 7.278 7.278 8.100 -0.822 RESID 122 (Q): N 117.760 117.760 119.541 -1.781 RESID 122 (Q): HA 3.598 3.598 4.125 -0.527 RESID 122 (Q): H 7.085 7.085 7.754 -0.669 RESID 123 (A): N 120.859 120.859 122.177 -1.318 RESID 123 (A): HA 4.038 4.038 4.069 -0.031 RESID 123 (A): H 7.189 7.189 7.436 -0.247 RESID 124 (L): N 121.200 121.200 118.299 2.901 RESID 124 (L): HA 2.632 2.632 3.941 -1.309 RESID 124 (L): CA 54.190 54.190 56.801 -2.611 RESID 124 (L): CB 37.795 37.795 40.900 -3.104 RESID 124 (L): H 7.422 7.422 7.507 -0.085 RESID 125 (I): N 121.069 121.069 115.643 5.426 RESID 125 (I): HA 3.353 3.353 3.658 -0.305 RESID 125 (I): CA 62.708 62.708 63.356 -0.648 RESID 125 (I): H 7.998 7.998 7.150 0.848 RESID 126 (D): N 119.629 119.629 119.446 0.183 RESID 126 (D): HA 4.268 4.268 4.504 -0.236 RESID 126 (D): CA 53.740 53.740 54.869 -1.129 RESID 126 (D): CB 37.669 37.669 41.534 -3.865 RESID 126 (D): H 8.093 8.093 7.436 0.657 RESID 127 (A): N 121.521 121.521 120.736 0.785 RESID 127 (A): HA 4.375 4.375 4.329 0.046 RESID 127 (A): CA 49.382 49.382 52.362 -2.980 RESID 127 (A): CB 17.572 17.572 18.193 -0.621 RESID 127 (A): H 7.401 7.401 7.618 -0.217 RESID 128 (C): N 117.604 117.604 113.364 4.240 RESID 128 (C): HA 4.513 4.513 4.752 -0.239 RESID 128 (C): CA 58.740 58.740 55.895 2.845 RESID 128 (C): CB 27.155 27.155 30.663 -3.508 RESID 128 (C): H 7.317 7.317 7.060 0.257 RESID 129 (I): N 121.508 121.508 120.747 0.761 RESID 129 (I): HA 4.278 4.278 4.144 0.134 RESID 129 (I): CA 57.170 57.170 62.755 -5.585 RESID 129 (I): CB 37.118 37.118 38.661 -1.543 RESID 129 (I): H 8.959 8.959 8.249 0.710 RESID 130 (E): N 127.148 127.148 123.953 3.195 RESID 130 (E): HA 5.313 5.313 4.753 0.560 RESID 130 (E): CA 51.701 51.701 54.254 -2.553 RESID 130 (E): CB 28.511 28.511 32.950 -4.439 RESID 130 (E): H 8.393 8.393 8.299 0.094 RESID 131 (E): N 127.652 127.652 119.536 8.116 RESID 131 (E): HA 4.456 4.456 4.523 -0.067 RESID 131 (E): CA 53.082 53.082 54.982 -1.900 RESID 131 (E): CB 29.669 29.669 32.108 -2.439 RESID 131 (E): H 9.126 9.126 8.263 0.863 RESID 133 (G): N 104.859 104.859 104.587 0.272 RESID 133 (G): CA 42.577 42.577 45.184 -2.607 RESID 133 (G): H 8.791 8.791 8.188 0.603 RESID 134 (K): N 122.658 122.658 116.513 6.145 RESID 134 (K): HA 4.407 4.407 4.507 -0.100 RESID 134 (K): CA 51.842 51.842 55.239 -3.397 RESID 134 (K): CB 33.345 33.345 33.831 -0.486 RESID 134 (K): H 7.808 7.808 7.191 0.617 RESID 135 (L): N 121.163 121.163 118.627 2.536 RESID 135 (L): H 8.109 8.109 7.905 0.204 RESID 136 (Y): N 117.663 117.663 119.076 -1.413 RESID 136 (Y): HA 5.690 5.690 5.333 0.357 RESID 136 (Y): CA 53.749 53.749 57.079 -3.330 RESID 136 (Y): CB 39.997 39.997 42.120 -2.123 RESID 136 (Y): H 8.893 8.893 8.842 0.051 RESID 137 (L): N 122.600 122.600 120.977 1.623 RESID 137 (L): HA 4.698 4.698 4.784 -0.086 RESID 137 (L): CA 50.890 50.890 53.468 -2.578 RESID 137 (L): CB 43.361 43.361 45.856 -2.495 RESID 137 (L): H 8.672 8.672 9.086 -0.414 RESID 138 (C): N 122.716 122.716 122.638 0.078 RESID 138 (C): HA 4.979 4.979 4.600 0.379 RESID 138 (C): CA 56.767 56.767 59.928 -3.161 RESID 138 (C): CB 25.374 25.374 28.578 -3.204 RESID 138 (C): H 8.351 8.351 8.825 -0.474 RESID 139 (V): N 120.003 120.003 124.463 -4.460 RESID 139 (V): HA 4.358 4.358 4.333 0.025 RESID 139 (V): CA 57.270 57.270 61.341 -4.071 RESID 139 (V): CB 32.351 32.351 32.382 -0.031 RESID 139 (V): H 8.504 8.504 8.414 0.090 RESID 140 (S): N 117.330 117.330 116.156 1.174 RESID 140 (S): HA 5.279 5.279 4.823 0.456 RESID 140 (S): CA 54.327 54.327 59.237 -4.910 RESID 140 (S): CB 62.714 62.714 63.873 -1.159 RESID 140 (S): H 8.230 8.230 7.979 0.251 RESID 141 (S): N 123.696 123.696 115.952 7.744 RESID 141 (S): H 9.237 9.237 8.556 0.681 RESID 142 (P): HA 4.152 4.152 4.438 -0.286 RESID 142 (P): CA 62.677 62.677 64.807 -2.130 RESID 142 (P): CB 29.152 29.152 32.426 -3.274 RESID 143 (T): N 104.358 104.358 108.621 -4.263 RESID 143 (T): H 7.663 7.663 8.030 -0.367 RESID 144 (I): N 125.490 125.490 123.179 2.311 RESID 144 (I): HA 4.176 4.176 4.639 -0.463 RESID 144 (I): CA 57.360 57.360 59.530 -2.170 RESID 144 (I): CB 36.030 36.030 40.968 -4.938 RESID 144 (I): H 7.465 7.465 7.987 -0.522 RESID 145 (K): N 125.943 125.943 124.950 0.993 RESID 145 (K): HA 4.402 4.402 4.523 -0.121 RESID 145 (K): CA 51.420 51.420 54.980 -3.560 RESID 145 (K): CB 29.784 29.784 34.156 -4.372 RESID 145 (K): H 8.266 8.266 8.389 -0.123 RESID 146 (D): N 123.335 123.335 117.641 5.694 RESID 146 (D): HA 3.794 3.794 4.399 -0.605 RESID 146 (D): CA 52.220 52.220 55.991 -3.771 RESID 146 (D): CB 36.573 36.573 40.767 -4.194 RESID 146 (D): H 8.676 8.676 8.632 0.044 RESID 147 (K): N 123.100 123.100 118.597 4.503 RESID 147 (K): H 8.487 8.487 7.546 0.941 RESID 149 (V): N 124.600 124.600 115.591 9.009 RESID 149 (V): HA 4.626 4.626 4.663 -0.037 RESID 149 (V): CB 29.903 29.903 34.827 -4.924 RESID 149 (V): H 9.108 9.108 8.592 0.516 RESID 150 (Q): N 124.500 124.500 123.635 0.865 RESID 150 (Q): CB 26.432 26.432 31.165 -4.733 RESID 150 (Q): H 8.518 8.518 8.688 -0.170 RESID 151 (I): N 128.000 128.000 125.476 2.524 RESID 151 (I): CB 34.305 34.305 42.226 -7.921 RESID 151 (I): H 8.402 8.402 8.512 -0.110 RESID 152 (R): N 127.200 127.200 123.539 3.661 RESID 152 (R): HA 5.146 5.146 4.912 0.234 RESID 152 (R): CA 49.680 49.680 54.011 -4.331 RESID 152 (R): CB 29.767 29.767 32.860 -3.093 RESID 152 (R): H 9.351 9.351 8.497 0.854 RESID 153 (P): HA 5.021 5.021 5.517 -0.496 RESID 153 (P): CA 59.003 59.003 62.040 -3.037 RESID 153 (P): CB 30.357 30.357 33.310 -2.953 RESID 154 (W): N 125.145 125.145 120.464 4.681 RESID 154 (W): HA 5.030 5.030 4.976 0.054 RESID 154 (W): CA 53.310 53.310 56.484 -3.174 RESID 154 (W): CB 29.024 29.024 33.222 -4.198 RESID 154 (W): H 10.691 10.691 8.196 2.495 RESID 155 (N): N 129.000 129.000 122.491 6.509 RESID 155 (N): HA 4.451 4.451 4.530 -0.079 RESID 155 (N): CA 49.450 49.450 52.068 -2.618 RESID 155 (N): CB 35.636 35.636 37.183 -1.547 RESID 155 (N): H 8.148 8.148 7.604 0.544 RESID 156 (L): N 124.700 124.700 118.700 6.000 RESID 156 (L): HA 4.121 4.121 4.550 -0.429 RESID 156 (L): CA 54.280 54.280 56.380 -2.100 RESID 156 (L): CB 38.090 38.090 40.888 -2.798 RESID 156 (L): H 8.275 8.275 7.571 0.704 RESID 157 (S): N 113.315 113.315 111.730 1.585 RESID 157 (S): HA 4.210 4.210 4.344 -0.134 RESID 157 (S): CA 57.310 57.310 59.059 -1.750 RESID 157 (S): CB 60.121 60.121 63.299 -3.178 RESID 157 (S): H 8.505 8.505 7.481 1.024 RESID 158 (D): N 120.177 120.177 119.607 0.570 RESID 158 (D): HA 4.830 4.830 4.586 0.244 RESID 158 (D): CA 52.414 52.414 53.825 -1.411 RESID 158 (D): CB 37.319 37.319 42.300 -4.981 RESID 158 (D): H 7.715 7.715 7.704 0.011 RESID 159 (S): N 112.200 112.200 114.870 -2.670 RESID 159 (S): HA 4.420 4.420 4.257 0.163 RESID 159 (S): CA 57.730 57.730 60.738 -3.008 RESID 159 (S): CB 61.028 61.028 63.565 -2.537 RESID 159 (S): H 7.582 7.582 7.818 -0.236 RESID 160 (D): N 119.564 119.564 118.941 0.623 RESID 160 (D): HA 5.259 5.259 4.796 0.463 RESID 160 (D): CA 51.530 51.530 52.694 -1.164 RESID 160 (D): CB 43.621 43.621 41.280 2.341 RESID 160 (D): H 7.300 7.300 7.480 -0.180 RESID 161 (F): N 121.500 121.500 122.952 -1.452 RESID 161 (F): HA 4.569 4.569 4.645 -0.076 RESID 161 (F): CB 38.575 38.575 41.894 -3.319 RESID 161 (F): H 8.699 8.699 8.956 -0.257 RESID 162 (V): N 129.301 129.301 122.179 7.122 RESID 162 (V): HA 3.832 3.832 4.168 -0.336 RESID 162 (V): CA 58.855 58.855 62.047 -3.192 RESID 162 (V): CB 28.671 28.671 35.582 -6.911 RESID 162 (V): H 8.020 8.020 8.578 -0.558 RESID 163 (M): N 128.410 128.410 123.638 4.772 RESID 163 (M): HA 3.818 3.818 4.551 -0.733 RESID 163 (M): CA 53.767 53.767 55.608 -1.841 RESID 163 (M): CB 31.896 31.896 34.990 -3.094 RESID 163 (M): H 7.214 7.214 8.585 -1.371 RESID 164 (D): N 116.727 116.727 119.395 -2.668 RESID 164 (D): HA 4.582 4.582 4.277 0.305 RESID 164 (D): CB 38.718 38.718 40.976 -2.258 RESID 164 (D): H 7.721 7.721 7.588 0.133 RESID 166 (S): N 116.619 116.619 114.129 2.490 RESID 166 (S): HA 4.194 4.194 4.506 -0.312 RESID 166 (S): CA 56.808 56.808 58.418 -1.610 RESID 166 (S): CB 60.731 60.731 65.677 -4.946 RESID 166 (S): H 8.310 8.310 8.090 0.220 RESID 167 (Q): N 121.164 121.164 120.019 1.145 RESID 167 (Q): HA 4.612 4.612 4.821 -0.209 RESID 167 (Q): CB 26.455 26.455 31.574 -5.119 RESID 167 (Q): H 6.936 6.936 7.672 -0.736 RESID 168 (P): HA 4.191 4.191 4.561 -0.370 RESID 168 (P): CA 58.869 58.869 62.381 -3.512 RESID 168 (P): CB 28.862 28.862 32.825 -3.963 RESID 169 (L): N 123.552 123.552 120.909 2.643 RESID 169 (L): HA 3.758 3.758 4.430 -0.672 RESID 169 (L): CA 51.798 51.798 54.759 -2.961 RESID 169 (L): CB 37.603 37.603 42.167 -4.564 RESID 169 (L): H 8.168 8.168 8.284 -0.116 RESID 170 (D): N 125.918 125.918 123.276 2.642 RESID 170 (D): H 8.414 8.414 8.147 0.267 RESID 171 (P): HA 4.082 4.082 4.590 -0.508 RESID 171 (P): CA 62.190 62.190 64.311 -2.121 RESID 171 (P): CB 29.457 29.457 32.089 -2.632 RESID 172 (R): N 114.928 114.928 116.662 -1.734 RESID 172 (R): HA 4.050 4.050 4.493 -0.443 RESID 172 (R): CA 54.401 54.401 55.778 -1.377 RESID 172 (R): CB 26.160 26.160 30.691 -4.531 RESID 172 (R): H 7.914 7.914 7.978 -0.064 RESID 173 (K): N 117.412 117.412 117.744 -0.332 RESID 173 (K): HA 3.282 3.282 4.531 -1.249 RESID 173 (K): CA 52.416 52.416 54.596 -2.180 RESID 173 (K): CB 30.367 30.367 33.415 -3.048 RESID 173 (K): H 7.401 7.401 7.755 -0.354 RESID 174 (T): N 116.695 116.695 115.130 1.565 RESID 174 (T): HA 5.483 5.483 4.606 0.877 RESID 174 (T): CA 58.529 58.529 61.986 -3.457 RESID 174 (T): CB 66.690 66.690 70.895 -4.205 RESID 174 (T): H 6.913 6.913 7.573 -0.660 RESID 175 (I): N 119.419 119.419 121.309 -1.890 RESID 175 (I): HA 5.138 5.138 4.605 0.533 RESID 175 (I): CA 56.590 56.590 60.265 -3.675 RESID 175 (I): CB 36.499 36.499 42.381 -5.882 RESID 175 (I): H 9.448 9.448 9.058 0.390 RESID 176 (F): N 124.147 124.147 124.849 -0.702 RESID 176 (F): HA 4.932 4.932 5.416 -0.484 RESID 176 (F): CA 53.947 53.947 55.648 -1.701 RESID 176 (F): CB 39.305 39.305 42.957 -3.652 RESID 176 (F): H 9.429 9.429 9.410 0.019 RESID 177 (V): N 126.730 126.730 123.642 3.088 RESID 177 (V): HA 4.809 4.809 4.528 0.281 RESID 177 (V): CA 56.758 56.758 60.078 -3.320 RESID 177 (V): CB 29.783 29.783 34.912 -5.129 RESID 177 (V): H 8.108 8.108 8.365 -0.257 RESID 178 (G): N 114.008 114.008 112.156 1.852 RESID 178 (G): CA 41.570 41.570 43.165 -1.595 RESID 178 (G): H 9.031 9.031 8.267 0.764 RESID 179 (G): N 111.427 111.427 107.729 3.698 RESID 179 (G): CA 43.020 43.020 45.168 -2.148 RESID 179 (G): H 8.126 8.126 8.765 -0.639 RESID 180 (V): N 120.317 120.317 118.875 1.442 RESID 180 (V): HA 3.313 3.313 4.734 -1.421 RESID 180 (V): CA 57.720 57.720 59.162 -1.442 RESID 180 (V): CB 29.608 29.608 31.320 -1.712 RESID 180 (V): H 6.852 6.852 7.805 -0.953 RESID 181 (P): HA 4.234 4.234 4.499 -0.265 RESID 181 (P): CA 59.748 59.748 62.813 -3.066 RESID 182 (R): N 124.337 124.337 118.658 5.679 RESID 182 (R): H 8.691 8.691 8.470 0.221 RESID 183 (P): HA 4.396 4.396 4.566 -0.170 RESID 183 (P): CA 60.670 60.670 63.403 -2.733 RESID 183 (P): CB 28.825 28.825 31.869 -3.044 RESID 184 (L): N 121.200 121.200 113.510 7.690 RESID 184 (L): HA 3.862 3.862 4.842 -0.980 RESID 184 (L): CA 53.230 53.230 51.983 1.247 RESID 184 (L): CB 40.411 40.411 43.567 -3.156 RESID 184 (L): H 7.450 7.450 7.422 0.028 RESID 185 (R): N 124.000 124.000 118.966 5.034 RESID 185 (R): HA 4.464 4.464 4.248 0.216 RESID 185 (R): H 8.376 8.376 8.311 0.065 RESID 186 (A): N 125.906 125.906 122.638 3.268 RESID 186 (A): HA 3.541 3.541 4.357 -0.816 RESID 186 (A): CA 54.006 54.006 54.093 -0.086 RESID 186 (A): CB 14.801 14.801 18.690 -3.889 RESID 186 (A): H 8.547 8.547 8.913 -0.366 RESID 187 (V): N 116.224 116.224 118.377 -2.153 RESID 187 (V): HA 2.954 2.954 3.611 -0.657 RESID 187 (V): CA 60.592 60.592 66.526 -5.934 RESID 187 (V): CB 27.573 27.573 31.652 -4.079 RESID 187 (V): H 8.699 8.699 8.273 0.426 RESID 188 (E): N 120.948 120.948 117.916 3.032 RESID 188 (E): HA 3.587 3.587 4.034 -0.447 RESID 188 (E): CA 55.458 55.458 58.767 -3.309 RESID 188 (E): CB 26.318 26.318 29.455 -3.137 RESID 188 (E): H 6.125 6.125 7.680 -1.555 RESID 189 (L): N 119.955 119.955 121.105 -1.150 RESID 189 (L): HA 3.699 3.699 4.130 -0.431 RESID 189 (L): CA 54.909 54.909 57.212 -2.303 RESID 189 (L): CB 38.017 38.017 42.096 -4.079 RESID 189 (L): H 7.536 7.536 7.737 -0.201 RESID 190 (A): N 118.791 118.791 120.570 -1.779 RESID 190 (A): HA 3.565 3.565 3.846 -0.281 RESID 190 (A): CA 52.506 52.506 54.728 -2.223 RESID 190 (A): CB 15.577 15.577 17.952 -2.375 RESID 190 (A): H 8.121 8.121 7.524 0.597 RESID 191 (M): N 116.393 116.393 116.064 0.329 RESID 191 (M): HA 3.875 3.875 4.179 -0.304 RESID 191 (M): CA 55.763 55.763 57.570 -1.807 RESID 191 (M): CB 29.141 29.141 32.345 -3.204 RESID 191 (M): H 7.827 7.827 7.338 0.489 RESID 192 (I): N 121.222 121.222 118.094 3.128 RESID 192 (I): HA 3.548 3.548 3.776 -0.228 RESID 192 (I): CA 62.245 62.245 64.165 -1.920 RESID 192 (I): CB 36.148 36.148 37.493 -1.345 RESID 192 (I): H 8.189 8.189 7.310 0.879 RESID 193 (M): N 116.171 116.171 116.807 -0.636 RESID 193 (M): HA 4.331 4.331 4.147 0.184 RESID 193 (M): CA 54.085 54.085 56.330 -2.245 RESID 193 (M): CB 28.849 28.849 30.852 -2.003 RESID 193 (M): H 7.632 7.632 7.515 0.117 RESID 194 (D): N 122.971 122.971 117.522 5.449 RESID 194 (D): HA 4.231 4.231 4.455 -0.224 RESID 194 (D): CA 55.322 55.322 55.158 0.164 RESID 194 (D): CB 40.060 40.060 41.231 -1.171 RESID 194 (D): H 8.802 8.802 7.614 1.188 RESID 195 (R): N 119.387 119.387 119.250 0.137 RESID 195 (R): HA 3.933 3.933 4.200 -0.267 RESID 195 (R): CA 55.770 55.770 58.057 -2.287 RESID 195 (R): CB 27.078 27.078 30.275 -3.197 RESID 195 (R): H 7.796 7.796 7.523 0.273 RESID 196 (L): N 118.014 118.014 115.742 2.272 RESID 196 (L): HA 3.764 3.764 4.259 -0.495 RESID 196 (L): CA 54.450 54.450 55.505 -1.055 RESID 196 (L): CB 39.829 39.829 43.005 -3.175 RESID 196 (L): H 7.176 7.176 7.368 -0.192 RESID 197 (Y): N 115.117 115.117 119.675 -4.558 RESID 197 (Y): HA 4.784 4.784 4.715 0.069 RESID 197 (Y): CA 55.120 55.120 56.953 -1.833 RESID 197 (Y): CB 39.360 39.360 38.840 0.520 RESID 197 (Y): H 7.941 7.941 7.352 0.589 RESID 198 (G): N 111.692 111.692 108.386 3.306 RESID 198 (G): CA 41.330 41.330 45.287 -3.957 RESID 198 (G): H 8.070 8.070 8.122 -0.052 RESID 199 (G): N 100.236 100.236 107.861 -7.625 RESID 199 (G): CA 44.419 44.419 44.548 -0.129 RESID 199 (G): H 7.755 7.755 8.516 -0.761 RESID 200 (V): N 122.179 122.179 118.340 3.839 RESID 200 (V): HA 3.694 3.694 3.663 0.031 RESID 200 (V): CA 61.621 61.621 63.334 -1.712 RESID 200 (V): CB 29.141 29.141 32.687 -3.546 RESID 200 (V): H 8.087 8.087 7.663 0.424 RESID 201 (C): N 121.071 121.071 122.461 -1.390 RESID 201 (C): HA 4.943 4.943 4.525 0.418 RESID 201 (C): CA 53.821 53.821 57.347 -3.526 RESID 201 (C): CB 26.777 26.777 29.938 -3.161 RESID 201 (C): H 9.177 9.177 8.244 0.933 RESID 202 (Y): N 127.927 127.927 117.021 10.906 RESID 202 (Y): HA 5.190 5.190 4.848 0.342 RESID 202 (Y): CA 54.430 54.430 57.267 -2.837 RESID 202 (Y): CB 39.657 39.657 42.870 -3.213 RESID 202 (Y): H 7.748 7.748 7.792 -0.044 RESID 203 (A): N 128.633 128.633 121.604 7.029 RESID 203 (A): HA 4.668 4.668 5.228 -0.560 RESID 203 (A): CA 47.838 47.838 51.437 -3.599 RESID 203 (A): CB 20.030 20.030 22.775 -2.745 RESID 203 (A): H 8.135 8.135 8.442 -0.307 RESID 204 (G): N 107.366 107.366 106.397 0.969 RESID 204 (G): CA 41.300 41.300 45.892 -4.592 RESID 204 (G): H 8.798 8.798 8.643 0.155 RESID 205 (I): N 122.700 122.700 120.456 2.244 RESID 205 (I): CB 36.207 36.207 39.196 -2.989 RESID 205 (I): H 8.882 8.882 8.188 0.694 RESID 206 (D): N 129.550 129.550 127.543 2.007 RESID 206 (D): HA 4.524 4.524 4.714 -0.190 RESID 206 (D): CA 51.810 51.810 54.916 -3.106 RESID 206 (D): CB 37.485 37.485 41.523 -4.038 RESID 206 (D): H 8.765 8.765 8.370 0.395 RESID 207 (T): N 113.305 113.305 111.432 1.873 RESID 207 (T): HA 4.678 4.678 4.485 0.193 RESID 207 (T): CB 69.251 69.251 71.919 -2.668 RESID 207 (T): H 8.111 8.111 8.129 -0.018 RESID 208 (D): N 123.334 123.334 122.041 1.293 RESID 208 (D): HA 4.710 4.710 5.030 -0.320 RESID 208 (D): CA 49.620 49.620 50.756 -1.136 RESID 208 (D): CB 39.160 39.160 43.275 -4.115 RESID 208 (D): H 8.576 8.576 8.663 -0.087 RESID 210 (E): N 118.451 118.451 119.601 -1.150 RESID 210 (E): HA 4.204 4.204 4.188 0.016 RESID 210 (E): CA 55.334 55.334 58.418 -3.084 RESID 210 (E): CB 27.248 27.248 30.185 -2.937 RESID 210 (E): H 7.798 7.798 8.554 -0.756 RESID 211 (L): N 119.247 119.247 111.483 7.764 RESID 211 (L): HA 4.332 4.332 4.785 -0.453 RESID 211 (L): CA 51.248 51.248 53.884 -2.636 RESID 211 (L): H 9.677 9.677 7.401 2.276 RESID 212 (K): N 120.800 120.800 119.359 1.441 RESID 212 (K): HA 4.019 4.019 4.015 0.004 RESID 212 (K): CA 53.652 53.652 57.658 -4.006 RESID 212 (K): H 8.105 8.105 8.160 -0.055 RESID 213 (Y): N 118.900 118.900 119.240 -0.340 RESID 213 (Y): H 7.305 7.305 7.657 -0.352 RESID 215 (K): N 119.800 119.800 121.758 -1.958 RESID 215 (K): HA 4.299 4.299 4.462 -0.163 RESID 215 (K): CA 52.560 52.560 55.819 -3.259 RESID 215 (K): H 8.364 8.364 7.930 0.434 RESID 216 (G): N 109.618 109.618 107.667 1.951 RESID 216 (G): CA 42.820 42.820 44.633 -1.813 RESID 216 (G): H 8.190 8.190 7.583 0.607 RESID 217 (A): N 121.816 121.816 121.630 0.186 RESID 217 (A): HA 4.922 4.922 3.943 0.979 RESID 217 (A): H 7.476 7.476 8.505 -1.029 RESID 218 (G): N 107.137 107.137 105.799 1.338 RESID 218 (G): CA 42.437 42.437 45.335 -2.898 RESID 218 (G): H 8.489 8.489 8.228 0.261 RESID 219 (R): N 119.609 119.609 116.814 2.795 RESID 219 (R): HA 5.478 5.478 5.366 0.112 RESID 219 (R): CA 51.409 51.409 54.989 -3.580 RESID 219 (R): CB 32.440 32.440 34.973 -2.533 RESID 219 (R): H 9.024 9.024 9.278 -0.254 RESID 220 (V): N 119.200 119.200 119.392 -0.192 RESID 220 (V): HA 4.502 4.502 4.769 -0.267 RESID 220 (V): CA 57.918 57.918 60.640 -2.722 RESID 220 (V): H 8.156 8.156 8.761 -0.605 RESID 221 (A): N 130.527 130.527 129.237 1.290 RESID 221 (A): HA 5.161 5.161 5.185 -0.024 RESID 221 (A): CA 47.750 47.750 50.966 -3.216 RESID 221 (A): CB 19.901 19.901 20.608 -0.707 RESID 221 (A): H 9.078 9.078 9.068 0.010 RESID 222 (F): N 121.051 121.051 118.946 2.105 RESID 222 (F): HA 5.479 5.479 4.690 0.789 RESID 222 (F): CA 53.880 53.880 56.132 -2.252 RESID 222 (F): CB 40.178 40.178 38.374 1.804 RESID 222 (F): H 8.490 8.490 8.790 -0.300 RESID 223 (S): N 114.321 114.321 120.108 -5.787 RESID 223 (S): HA 4.476 4.476 3.171 1.305 RESID 223 (S): CA 54.827 54.827 59.133 -4.306 RESID 223 (S): CB 61.726 61.726 60.838 0.888 RESID 223 (S): H 10.068 10.068 7.758 2.310 RESID 224 (N): N 117.366 117.366 117.130 0.236 RESID 224 (N): HA 4.953 4.953 4.881 0.072 RESID 224 (N): CA 49.240 49.240 53.049 -3.809 RESID 224 (N): H 7.305 7.305 8.504 -1.199 RESID 226 (Q): N 119.965 119.965 120.539 -0.574 RESID 226 (Q): HA 3.862 3.862 3.943 -0.081 RESID 226 (Q): CA 57.061 57.061 58.255 -1.194 RESID 226 (Q): CB 24.752 24.752 28.654 -3.902 RESID 226 (Q): H 8.208 8.208 8.923 -0.715 RESID 227 (S): N 120.310 120.310 114.167 6.143 RESID 227 (S): HA 3.903 3.903 4.168 -0.265 RESID 227 (S): CA 60.013 60.013 61.291 -1.278 RESID 227 (S): CB 60.731 60.731 62.841 -2.110 RESID 227 (S): H 8.440 8.440 8.337 0.103 RESID 228 (Y): N 119.894 119.894 120.986 -1.092 RESID 228 (Y): HA 2.977 2.977 3.884 -0.907 RESID 228 (Y): CA 57.780 57.780 59.818 -2.038 RESID 228 (Y): CB 35.028 35.028 37.790 -2.762 RESID 228 (Y): H 6.301 6.301 7.485 -1.184 RESID 229 (I): N 118.643 118.643 118.977 -0.334 RESID 229 (I): HA 3.204 3.204 3.071 0.133 RESID 229 (I): CA 59.746 59.746 62.236 -2.490 RESID 229 (I): CB 33.988 33.988 36.123 -2.135 RESID 229 (I): H 8.218 8.218 6.970 1.248 RESID 230 (A): N 125.700 125.700 121.082 4.618 RESID 230 (A): HA 3.739 3.739 3.938 -0.199 RESID 230 (A): H 7.749 7.749 7.641 0.108 RESID 231 (A): N 121.943 121.943 118.259 3.684 RESID 231 (A): HA 2.786 2.786 4.528 -1.742 RESID 231 (A): CA 51.540 51.540 52.955 -1.415 RESID 231 (A): CB 15.400 15.400 20.154 -4.754 RESID 231 (A): H 6.989 6.989 7.244 -0.255 RESID 232 (I): N 111.341 111.341 116.223 -4.882 RESID 232 (I): HA 3.501 3.501 4.185 -0.684 RESID 232 (I): CA 59.987 59.987 61.374 -1.387 RESID 232 (I): CB 34.285 34.285 39.102 -4.817 RESID 232 (I): H 7.514 7.514 7.418 0.096 RESID 233 (S): N 117.067 117.067 114.728 2.339 RESID 233 (S): HA 4.007 4.007 4.527 -0.520 RESID 233 (S): CA 57.955 57.955 58.474 -0.519 RESID 233 (S): CB 60.090 60.090 63.814 -3.724 RESID 233 (S): H 7.786 7.786 7.458 0.328 RESID 234 (A): N 125.212 125.212 124.006 1.206 RESID 234 (A): HA 4.218 4.218 4.607 -0.389 RESID 234 (A): CA 50.332 50.332 51.354 -1.022 RESID 234 (A): CB 16.181 16.181 18.726 -2.545 RESID 234 (A): H 7.058 7.058 7.686 -0.628 RESID 235 (R): N 115.145 115.145 121.539 -6.394 RESID 235 (R): HA 3.657 3.657 3.998 -0.341 RESID 235 (R): CA 57.898 57.898 57.553 0.345 RESID 235 (R): CB 26.803 26.803 30.343 -3.540 RESID 235 (R): H 7.294 7.294 8.391 -1.097 RESID 236 (F): N 117.855 117.855 117.856 -0.001 RESID 236 (F): HA 5.560 5.560 4.727 0.833 RESID 236 (F): CA 53.134 53.134 57.446 -4.312 RESID 236 (F): CB 38.926 38.926 40.363 -1.437 RESID 236 (F): H 8.324 8.324 7.692 0.632 RESID 237 (V): N 121.353 121.353 120.879 0.474 RESID 237 (V): HA 4.219 4.219 4.285 -0.066 RESID 237 (V): CA 57.420 57.420 60.237 -2.817 RESID 237 (V): CB 32.989 32.989 34.832 -1.843 RESID 237 (V): H 8.651 8.651 8.266 0.385 RESID 238 (Q): N 127.520 127.520 121.837 5.683 RESID 238 (Q): HA 4.313 4.313 4.324 -0.011 RESID 238 (Q): CA 51.860 51.860 56.720 -4.860 RESID 238 (Q): CB 25.171 25.171 28.203 -3.032 RESID 238 (Q): H 8.521 8.521 8.239 0.282 RESID 239 (L): N 129.257 129.257 125.077 4.180 RESID 239 (L): HA 4.196 4.196 4.671 -0.475 RESID 239 (L): CA 51.580 51.580 55.181 -3.601 RESID 239 (L): CB 39.241 39.241 44.703 -5.463 RESID 239 (L): H 8.990 8.990 8.544 0.446 RESID 240 (Q): N 123.621 123.621 125.569 -1.948 RESID 240 (Q): HA 5.048 5.048 5.299 -0.251 RESID 240 (Q): CA 51.548 51.548 54.919 -3.371 RESID 240 (Q): CB 27.620 27.620 31.773 -4.153 RESID 240 (Q): H 7.821 7.821 8.577 -0.756 RESID 241 (H): N 125.123 125.123 121.612 3.511 RESID 241 (H): HA 4.385 4.385 4.835 -0.450 RESID 241 (H): CA 53.950 53.950 55.752 -1.802 RESID 241 (H): CB 29.706 29.706 32.671 -2.965 RESID 241 (H): H 8.327 8.327 9.327 -1.000 RESID 244 (I): N 122.800 122.800 119.154 3.646 RESID 244 (I): HA 3.813 3.813 4.415 -0.602 RESID 244 (I): CA 58.200 58.200 60.220 -2.020 RESID 244 (I): CB 35.039 35.039 41.526 -6.487 RESID 244 (I): H 8.075 8.075 7.787 0.288 RESID 245 (D): N 129.002 129.002 122.405 6.597 RESID 245 (D): HA 5.132 5.132 5.268 -0.136 RESID 245 (D): CA 50.628 50.628 52.968 -2.340 RESID 245 (D): CB 38.310 38.310 43.545 -5.235 RESID 245 (D): H 8.231 8.231 8.301 -0.070 RESID 246 (K): N 125.106 125.106 123.959 1.147 RESID 246 (K): HA 4.475 4.475 3.939 0.536 RESID 246 (K): CA 51.812 51.812 57.718 -5.906 RESID 246 (K): CB 33.996 33.996 31.922 2.074 RESID 246 (K): H 8.498 8.498 9.047 -0.549 RESID 247 (R): N 128.309 128.309 120.674 7.635 RESID 247 (R): HA 4.716 4.716 4.428 0.288 RESID 247 (R): CA 53.080 53.080 57.032 -3.952 RESID 247 (R): CB 28.187 28.187 29.151 -0.964 RESID 247 (R): H 8.446 8.446 8.669 -0.223 RESID 248 (V): N 121.880 121.880 114.350 7.530 RESID 248 (V): HA 4.810 4.810 4.526 0.284 RESID 248 (V): CA 56.320 56.320 58.660 -2.340 RESID 248 (V): CB 30.494 30.494 35.524 -5.030 RESID 248 (V): H 9.013 9.013 7.978 1.035 RESID 249 (E): N 122.036 122.036 121.530 0.506 RESID 249 (E): HA 4.421 4.421 4.532 -0.111 RESID 249 (E): CA 51.500 51.500 55.164 -3.664 RESID 249 (E): CB 29.500 29.500 32.730 -3.230 RESID 249 (E): H 8.071 8.071 8.007 0.064 RESID 250 (V): N 124.823 124.823 122.969 1.854 RESID 250 (V): HA 5.013 5.013 4.977 0.036 RESID 250 (V): CA 57.420 57.420 61.396 -3.976 RESID 250 (V): CB 31.083 31.083 34.827 -3.744 RESID 250 (V): H 8.864 8.864 8.540 0.324 RESID 251 (K): N 124.108 124.108 123.128 0.980 RESID 251 (K): HA 4.856 4.856 4.908 -0.052 RESID 251 (K): CA 50.475 50.475 53.945 -3.470 RESID 251 (K): CB 31.807 31.807 33.378 -1.571 RESID 251 (K): H 8.793 8.793 8.562 0.231 RESID 253 (Y): N 125.100 125.100 122.662 2.438 RESID 253 (Y): HA 4.292 4.292 4.416 -0.124 RESID 253 (Y): CA 56.520 56.520 59.523 -3.003 RESID 253 (Y): CB 36.872 36.872 39.502 -2.630 RESID 253 (Y): H 8.458 8.458 8.544 -0.086 N HA C CA CB H RESID 58 (E): 2.798 ----- ----- ----- ----- -0.471 RESID 59 (R): 2.801 ----- ----- ----- ----- 0.281 RESID 60 (V): 3.343 -0.335 ----- -2.204 -4.624 -0.183 RESID 61 (E): -0.221 -0.155 ----- -2.313 -3.224 -0.126 RESID 62 (R): 6.210 -0.396 ----- -1.413 -3.206 0.805 RESID 63 (Y): 2.731 0.182 ----- -2.734 -1.603 0.160 RESID 64 (S): -4.152 ----- ----- ----- ----- -0.442 RESID 65 (R): 1.542 -0.343 ----- -0.647 ----- -0.175 RESID 66 (K): -1.052 0.461 ----- -4.668 ----- 0.803 RESID 67 (V): 1.334 -0.628 ----- -2.494 -2.326 0.277 RESID 68 (F): 0.268 ----- ----- ----- -5.434 -1.655 RESID 69 (V): 5.992 0.002 ----- -4.152 -4.909 0.227 RESID 70 (G): 0.656 ----- ----- -4.609 ----- 0.580 RESID 71 (G): 0.040 ----- ----- -1.696 ----- -0.218 RESID 72 (L): -2.517 -0.328 ----- -3.168 -3.357 0.554 RESID 74 (P): ----- -0.117 ----- -3.233 ----- ----- RESID 75 (D): -2.983 -0.742 ----- -3.962 -6.725 0.548 RESID 76 (I): -5.524 0.154 ----- -2.289 ----- -1.063 RESID 77 (D): 1.545 -0.202 ----- -3.885 -4.242 0.106 RESID 78 (E): -2.372 -0.431 ----- -2.719 -2.545 -0.551 RESID 79 (D): 4.870 -0.138 ----- ----- ----- 0.442 RESID 80 (E): 3.106 -0.015 ----- -3.199 -2.752 0.492 RESID 81 (I): 3.951 -0.305 ----- 0.021 -2.603 0.910 RESID 82 (T): -0.196 -0.532 ----- -1.646 -3.067 0.631 RESID 83 (A): -0.084 -0.548 ----- -1.725 -2.824 0.708 RESID 84 (S): -2.076 -0.224 ----- -3.082 -2.856 0.034 RESID 85 (F): -2.092 0.297 ----- -1.559 ----- -0.291 RESID 86 (R): 4.155 ----- ----- ----- ----- 0.070 RESID 87 (R): 0.962 ----- ----- ----- ----- -0.347 RESID 88 (F): 1.519 -0.135 ----- -1.856 -4.550 -0.139 RESID 89 (G): 0.094 ----- ----- ----- ----- -1.054 RESID 90 (P): ----- -0.200 ----- -2.706 -3.387 ----- RESID 91 (L): 4.839 0.778 ----- -0.151 -3.665 0.284 RESID 92 (I): -2.254 -0.242 ----- -2.945 -2.737 -0.403 RESID 93 (V): 4.077 -0.046 ----- ----- ----- 0.392 RESID 94 (D): 2.555 -0.049 ----- ----- -0.836 0.798 RESID 95 (W): -3.576 -0.357 ----- ----- ----- 0.222 RESID 98 (K): 5.455 ----- ----- ----- ----- 0.138 RESID 100 (E): -0.552 ----- ----- ----- ----- -0.462 RESID 105 (F): -1.051 ----- ----- ----- ----- -0.015 RESID 108 (K): -1.788 ----- ----- ----- ----- -0.021 RESID 109 (G): -2.906 ----- ----- -1.534 ----- -0.934 RESID 110 (Y): -3.845 0.440 ----- -3.318 -1.164 -1.324 RESID 111 (A): -0.419 -0.480 ----- -3.828 -3.076 0.213 RESID 112 (F): -2.895 ----- ----- ----- ----- 0.741 RESID 113 (L): 2.002 -0.990 ----- -4.355 -8.406 -0.020 RESID 114 (L): 9.893 -0.758 ----- -3.468 -7.350 0.123 RESID 115 (F): 7.092 ----- ----- ----- ----- 0.531 RESID 116 (Q): 3.810 -0.540 ----- ----- ----- -1.141 RESID 117 (D): -1.111 0.074 ----- ----- ----- 0.814 RESID 118 (E): 6.346 -0.885 ----- ----- ----- 0.424 RESID 119 (S): -0.734 ----- ----- ----- ----- 0.243 RESID 120 (S): 2.714 -0.271 ----- -1.972 -2.440 -1.046 RESID 121 (V): -0.403 -1.065 ----- -3.030 -3.877 -0.822 RESID 122 (Q): -1.781 -0.527 ----- ----- ----- -0.669 RESID 123 (A): -1.318 -0.031 ----- ----- ----- -0.247 RESID 124 (L): 2.901 -1.309 ----- -2.611 -3.104 -0.085 RESID 125 (I): 5.426 -0.305 ----- -0.648 ----- 0.848 RESID 126 (D): 0.183 -0.236 ----- -1.129 -3.865 0.657 RESID 127 (A): 0.785 0.046 ----- -2.980 -0.621 -0.217 RESID 128 (C): 4.240 -0.239 ----- 2.845 -3.508 0.257 RESID 129 (I): 0.761 0.134 ----- -5.585 -1.543 0.710 RESID 130 (E): 3.195 0.560 ----- -2.553 -4.439 0.094 RESID 131 (E): 8.116 -0.067 ----- -1.900 -2.439 0.863 RESID 133 (G): 0.272 ----- ----- -2.607 ----- 0.603 RESID 134 (K): 6.145 -0.100 ----- -3.397 -0.486 0.617 RESID 135 (L): 2.536 ----- ----- ----- ----- 0.204 RESID 136 (Y): -1.413 0.357 ----- -3.330 -2.123 0.051 RESID 137 (L): 1.623 -0.086 ----- -2.578 -2.495 -0.414 RESID 138 (C): 0.078 0.379 ----- -3.161 -3.204 -0.474 RESID 139 (V): -4.460 0.025 ----- -4.071 -0.031 0.090 RESID 140 (S): 1.174 0.456 ----- -4.910 -1.159 0.251 RESID 141 (S): 7.744 ----- ----- ----- ----- 0.681 RESID 142 (P): ----- -0.286 ----- -2.130 -3.274 ----- RESID 143 (T): -4.263 ----- ----- ----- ----- -0.367 RESID 144 (I): 2.311 -0.463 ----- -2.170 -4.938 -0.522 RESID 145 (K): 0.993 -0.121 ----- -3.560 -4.372 -0.123 RESID 146 (D): 5.694 -0.605 ----- -3.771 -4.194 0.044 RESID 147 (K): 4.503 ----- ----- ----- ----- 0.941 RESID 149 (V): 9.009 -0.037 ----- ----- -4.924 0.516 RESID 150 (Q): 0.865 ----- ----- ----- -4.733 -0.170 RESID 151 (I): 2.524 ----- ----- ----- -7.921 -0.110 RESID 152 (R): 3.661 0.234 ----- -4.331 -3.093 0.854 RESID 153 (P): ----- -0.496 ----- -3.037 -2.953 ----- RESID 154 (W): 4.681 0.054 ----- -3.174 -4.198 2.495 RESID 155 (N): 6.509 -0.079 ----- -2.618 -1.547 0.544 RESID 156 (L): 6.000 -0.429 ----- -2.100 -2.798 0.704 RESID 157 (S): 1.585 -0.134 ----- -1.750 -3.178 1.024 RESID 158 (D): 0.570 0.244 ----- -1.411 -4.981 0.011 RESID 159 (S): -2.670 0.163 ----- -3.008 -2.537 -0.236 RESID 160 (D): 0.623 0.463 ----- -1.164 2.341 -0.180 RESID 161 (F): -1.452 -0.076 ----- ----- -3.319 -0.257 RESID 162 (V): 7.122 -0.336 ----- -3.192 -6.911 -0.558 RESID 163 (M): 4.772 -0.733 ----- -1.841 -3.094 -1.371 RESID 164 (D): -2.668 0.305 ----- ----- -2.258 0.133 RESID 166 (S): 2.490 -0.312 ----- -1.610 -4.946 0.220 RESID 167 (Q): 1.145 -0.209 ----- ----- -5.119 -0.736 RESID 168 (P): ----- -0.370 ----- -3.512 -3.963 ----- RESID 169 (L): 2.643 -0.672 ----- -2.961 -4.564 -0.116 RESID 170 (D): 2.642 ----- ----- ----- ----- 0.267 RESID 171 (P): ----- -0.508 ----- -2.121 -2.632 ----- RESID 172 (R): -1.734 -0.443 ----- -1.377 -4.531 -0.064 RESID 173 (K): -0.332 -1.249 ----- -2.180 -3.048 -0.354 RESID 174 (T): 1.565 0.877 ----- -3.457 -4.205 -0.660 RESID 175 (I): -1.890 0.533 ----- -3.675 -5.882 0.390 RESID 176 (F): -0.702 -0.484 ----- -1.701 -3.652 0.019 RESID 177 (V): 3.088 0.281 ----- -3.320 -5.129 -0.257 RESID 178 (G): 1.852 ----- ----- -1.595 ----- 0.764 RESID 179 (G): 3.698 ----- ----- -2.148 ----- -0.639 RESID 180 (V): 1.442 -1.421 ----- -1.442 -1.712 -0.953 RESID 181 (P): ----- -0.265 ----- -3.066 ----- ----- RESID 182 (R): 5.679 ----- ----- ----- ----- 0.221 RESID 183 (P): ----- -0.170 ----- -2.733 -3.044 ----- RESID 184 (L): 7.690 -0.980 ----- 1.247 -3.156 0.028 RESID 185 (R): 5.034 0.216 ----- ----- ----- 0.065 RESID 186 (A): 3.268 -0.816 ----- -0.086 -3.889 -0.366 RESID 187 (V): -2.153 -0.657 ----- -5.934 -4.079 0.426 RESID 188 (E): 3.032 -0.447 ----- -3.309 -3.137 -1.555 RESID 189 (L): -1.150 -0.431 ----- -2.303 -4.079 -0.201 RESID 190 (A): -1.779 -0.281 ----- -2.223 -2.375 0.597 RESID 191 (M): 0.329 -0.304 ----- -1.807 -3.204 0.489 RESID 192 (I): 3.128 -0.228 ----- -1.920 -1.345 0.879 RESID 193 (M): -0.636 0.184 ----- -2.245 -2.003 0.117 RESID 194 (D): 5.449 -0.224 ----- 0.164 -1.171 1.188 RESID 195 (R): 0.137 -0.267 ----- -2.287 -3.197 0.273 RESID 196 (L): 2.272 -0.495 ----- -1.055 -3.175 -0.192 RESID 197 (Y): -4.558 0.069 ----- -1.833 0.520 0.589 RESID 198 (G): 3.306 ----- ----- -3.957 ----- -0.052 RESID 199 (G): -7.625 ----- ----- -0.129 ----- -0.761 RESID 200 (V): 3.839 0.031 ----- -1.712 -3.546 0.424 RESID 201 (C): -1.390 0.418 ----- -3.526 -3.161 0.933 RESID 202 (Y): 10.906 0.342 ----- -2.837 -3.213 -0.044 RESID 203 (A): 7.029 -0.560 ----- -3.599 -2.745 -0.307 RESID 204 (G): 0.969 ----- ----- -4.592 ----- 0.155 RESID 205 (I): 2.244 ----- ----- ----- -2.989 0.694 RESID 206 (D): 2.007 -0.190 ----- -3.106 -4.038 0.395 RESID 207 (T): 1.873 0.193 ----- ----- -2.668 -0.018 RESID 208 (D): 1.293 -0.320 ----- -1.136 -4.115 -0.087 RESID 210 (E): -1.150 0.016 ----- -3.084 -2.937 -0.756 RESID 211 (L): 7.764 -0.453 ----- -2.636 ----- 2.276 RESID 212 (K): 1.441 0.004 ----- -4.006 ----- -0.055 RESID 213 (Y): -0.340 ----- ----- ----- ----- -0.352 RESID 215 (K): -1.958 -0.163 ----- -3.259 ----- 0.434 RESID 216 (G): 1.951 ----- ----- -1.813 ----- 0.607 RESID 217 (A): 0.186 0.979 ----- ----- ----- -1.029 RESID 218 (G): 1.338 ----- ----- -2.898 ----- 0.261 RESID 219 (R): 2.795 0.112 ----- -3.580 -2.533 -0.254 RESID 220 (V): -0.192 -0.267 ----- -2.722 ----- -0.605 RESID 221 (A): 1.290 -0.024 ----- -3.216 -0.707 0.010 RESID 222 (F): 2.105 0.789 ----- -2.252 1.804 -0.300 RESID 223 (S): -5.787 1.305 ----- -4.306 0.888 2.310 RESID 224 (N): 0.236 0.072 ----- -3.809 ----- -1.199 RESID 226 (Q): -0.574 -0.081 ----- -1.194 -3.902 -0.715 RESID 227 (S): 6.143 -0.265 ----- -1.278 -2.110 0.103 RESID 228 (Y): -1.092 -0.907 ----- -2.038 -2.762 -1.184 RESID 229 (I): -0.334 0.133 ----- -2.490 -2.135 1.248 RESID 230 (A): 4.618 -0.199 ----- ----- ----- 0.108 RESID 231 (A): 3.684 -1.742 ----- -1.415 -4.754 -0.255 RESID 232 (I): -4.882 -0.684 ----- -1.387 -4.817 0.096 RESID 233 (S): 2.339 -0.520 ----- -0.519 -3.724 0.328 RESID 234 (A): 1.206 -0.389 ----- -1.022 -2.545 -0.628 RESID 235 (R): -6.394 -0.341 ----- 0.345 -3.540 -1.097 RESID 236 (F): -0.001 0.833 ----- -4.312 -1.437 0.632 RESID 237 (V): 0.474 -0.066 ----- -2.817 -1.843 0.385 RESID 238 (Q): 5.683 -0.011 ----- -4.860 -3.032 0.282 RESID 239 (L): 4.180 -0.475 ----- -3.601 -5.463 0.446 RESID 240 (Q): -1.948 -0.251 ----- -3.371 -4.153 -0.756 RESID 241 (H): 3.511 -0.450 ----- -1.802 -2.965 -1.000 RESID 244 (I): 3.646 -0.602 ----- -2.020 -6.487 0.288 RESID 245 (D): 6.597 -0.136 ----- -2.340 -5.235 -0.070 RESID 246 (K): 1.147 0.536 ----- -5.906 2.074 -0.549 RESID 247 (R): 7.635 0.288 ----- -3.952 -0.964 -0.223 RESID 248 (V): 7.530 0.284 ----- -2.340 -5.030 1.035 RESID 249 (E): 0.506 -0.111 ----- -3.664 -3.230 0.064 RESID 250 (V): 1.854 0.036 ----- -3.976 -3.744 0.324 RESID 251 (K): 0.980 -0.052 ----- -3.470 -1.571 0.231 RESID 253 (Y): 2.438 -0.124 ----- -3.003 -2.630 -0.086 DATA CS_STAT_INFO N RMS: 3.696 ppm Count: 169 Average Difference: -1.557 +/- 3.362 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 164 Average Difference: 0.172 +/- 0.461 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: 2.896 ppm Count: 136 Average Difference: 2.570 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 3.645 ppm Count: 124 Average Difference: 3.194 +/- 1.765 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 169 Average Difference: -0.053 +/- 0.657 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.634 -4.275 RESID 58 (E): N 121.271 121.271 118.408 2.863 RESID 58 (E): H 8.290 8.290 8.800 -0.510 RESID 59 (R): N 123.406 123.406 118.806 4.600 RESID 59 (R): H 8.218 8.218 7.580 0.638 RESID 60 (V): N 124.100 124.100 119.291 4.809 RESID 60 (V): HA 3.993 3.993 4.300 -0.307 RESID 60 (V): CA 58.790 58.790 61.660 -2.870 RESID 60 (V): CB 29.699 29.699 35.763 -6.064 RESID 60 (V): H 8.076 8.076 8.451 -0.375 RESID 61 (E): N 125.900 125.900 122.225 3.675 RESID 61 (E): HA 4.107 4.107 4.815 -0.708 RESID 61 (E): CA 53.580 53.580 55.473 -1.893 RESID 61 (E): CB 27.290 27.290 30.108 -2.818 RESID 61 (E): H 8.305 8.305 8.575 -0.270 RESID 62 (R): N 123.400 123.400 118.057 5.343 RESID 62 (R): HA 4.225 4.225 4.293 -0.068 RESID 62 (R): CA 52.600 52.600 56.934 -4.334 RESID 62 (R): CB 30.054 30.054 30.138 -0.084 RESID 62 (R): H 8.794 8.794 7.940 0.854 RESID 63 (Y): N 120.324 120.324 116.276 4.048 RESID 63 (Y): HA 5.524 5.524 5.275 0.249 RESID 63 (Y): CA 53.450 53.450 55.435 -1.985 RESID 63 (Y): CB 39.989 39.989 39.752 0.237 RESID 63 (Y): H 8.714 8.714 7.730 0.984 RESID 64 (S): N 111.734 111.734 114.787 -3.053 RESID 64 (S): H 8.518 8.518 8.721 -0.203 RESID 65 (R): N 126.831 126.831 126.480 0.351 RESID 65 (R): HA 4.075 4.075 4.385 -0.310 RESID 65 (R): CA 55.910 55.910 57.106 -1.196 RESID 65 (R): H 8.835 8.835 9.050 -0.215 RESID 66 (K): N 121.273 121.273 121.918 -0.645 RESID 66 (K): HA 5.162 5.162 4.674 0.488 RESID 66 (K): CA 51.730 51.730 56.438 -4.708 RESID 66 (K): H 8.170 8.170 7.293 0.877 RESID 67 (V): N 127.500 127.500 125.048 2.452 RESID 67 (V): HA 4.258 4.258 5.217 -0.959 RESID 67 (V): CA 58.100 58.100 60.456 -2.356 RESID 67 (V): CB 33.200 33.200 36.169 -2.969 RESID 67 (V): H 9.276 9.276 8.946 0.330 RESID 68 (F): N 128.235 128.235 126.887 1.348 RESID 68 (F): CB 37.065 37.065 42.789 -5.724 RESID 68 (F): H 7.362 7.362 9.144 -1.782 RESID 69 (V): N 127.600 127.600 121.597 6.003 RESID 69 (V): HA 5.073 5.073 4.856 0.217 RESID 69 (V): CA 55.842 55.842 60.206 -4.364 RESID 69 (V): CB 30.605 30.605 34.763 -4.158 RESID 69 (V): H 8.008 8.008 7.830 0.178 RESID 70 (G): N 110.749 110.749 112.633 -1.884 RESID 70 (G): CA 41.222 41.222 45.338 -4.116 RESID 70 (G): H 8.728 8.728 8.759 -0.031 RESID 71 (G): N 109.222 109.222 108.817 0.405 RESID 71 (G): CA 42.774 42.774 44.075 -1.301 RESID 71 (G): H 7.905 7.905 7.650 0.255 RESID 72 (L): N 119.900 119.900 123.726 -3.826 RESID 72 (L): HA 3.945 3.945 4.412 -0.467 RESID 72 (L): CA 50.380 50.380 53.214 -2.834 RESID 72 (L): CB 37.845 37.845 42.268 -4.423 RESID 72 (L): H 8.340 8.340 7.633 0.707 RESID 74 (P): HA 4.199 4.199 4.315 -0.116 RESID 74 (P): CA 60.806 60.806 64.105 -3.299 RESID 75 (D): N 115.230 115.230 115.266 -0.036 RESID 75 (D): HA 3.923 3.923 4.680 -0.757 RESID 75 (D): CA 49.240 49.240 53.171 -3.931 RESID 75 (D): CB 35.792 35.792 42.822 -7.030 RESID 75 (D): H 8.196 8.196 7.697 0.499 RESID 76 (I): N 119.108 119.108 123.606 -4.498 RESID 76 (I): HA 4.485 4.485 4.314 0.171 RESID 76 (I): CA 57.170 57.170 59.275 -2.105 RESID 76 (I): H 6.844 6.844 7.774 -0.930 RESID 77 (D): N 125.800 125.800 125.295 0.505 RESID 77 (D): HA 4.815 4.815 4.578 0.237 RESID 77 (D): CA 48.730 48.730 54.563 -5.833 RESID 77 (D): CB 39.543 39.543 43.327 -3.784 RESID 77 (D): H 8.060 8.060 8.600 -0.540 RESID 78 (E): N 118.813 118.813 119.039 -0.226 RESID 78 (E): HA 3.763 3.763 4.578 -0.815 RESID 78 (E): CA 57.470 57.470 57.178 0.291 RESID 78 (E): CB 27.327 27.327 31.688 -4.361 RESID 78 (E): H 8.575 8.575 7.981 0.594 RESID 79 (D): N 122.700 122.700 120.710 1.990 RESID 79 (D): HA 4.342 4.342 4.499 -0.157 RESID 79 (D): H 8.460 8.460 8.604 -0.144 RESID 80 (E): N 123.900 123.900 119.917 3.983 RESID 80 (E): HA 4.151 4.151 4.049 0.102 RESID 80 (E): CA 55.570 55.570 59.267 -3.697 RESID 80 (E): CB 26.852 26.852 29.426 -2.574 RESID 80 (E): H 8.473 8.473 7.851 0.622 RESID 81 (I): N 123.203 123.203 117.324 5.879 RESID 81 (I): HA 3.524 3.524 4.019 -0.495 RESID 81 (I): CA 63.642 63.642 63.553 0.089 RESID 81 (I): CB 34.980 34.980 37.422 -2.442 RESID 81 (I): H 8.761 8.761 8.089 0.671 RESID 82 (T): N 116.713 116.713 116.399 0.314 RESID 82 (T): HA 3.575 3.575 4.045 -0.470 RESID 82 (T): CA 65.120 65.120 66.342 -1.222 RESID 82 (T): CB 65.487 65.487 68.519 -3.032 RESID 82 (T): H 8.356 8.356 7.570 0.786 RESID 83 (A): N 122.171 122.171 122.193 -0.022 RESID 83 (A): HA 3.923 3.923 4.320 -0.397 RESID 83 (A): CA 52.224 52.224 53.698 -1.474 RESID 83 (A): CB 15.333 15.333 18.431 -3.098 RESID 83 (A): H 8.202 8.202 7.455 0.747 RESID 84 (S): N 113.950 113.950 116.336 -2.386 RESID 84 (S): HA 4.127 4.127 4.381 -0.254 RESID 84 (S): CA 58.935 58.935 61.600 -2.665 RESID 84 (S): CB 60.477 60.477 63.645 -3.168 RESID 84 (S): H 7.748 7.748 7.790 -0.042 RESID 85 (F): N 115.524 115.524 118.570 -3.046 RESID 85 (F): HA 4.812 4.812 4.993 -0.181 RESID 85 (F): CA 56.301 56.301 54.517 1.784 RESID 85 (F): H 7.443 7.443 7.942 -0.499 RESID 86 (R): N 122.590 122.590 122.497 0.093 RESID 86 (R): H 8.087 8.087 7.615 0.472 RESID 87 (R): N 118.400 118.400 117.660 0.740 RESID 87 (R): H 7.807 7.807 8.257 -0.450 RESID 88 (F): N 119.507 119.507 118.662 0.845 RESID 88 (F): HA 4.457 4.457 4.516 -0.059 RESID 88 (F): CA 56.130 56.130 57.637 -1.507 RESID 88 (F): CB 35.540 35.540 41.860 -6.320 RESID 88 (F): H 7.627 7.627 8.043 -0.416 RESID 89 (G): N 111.571 111.571 107.658 3.913 RESID 89 (G): H 7.645 7.645 7.840 -0.195 RESID 90 (P): HA 4.228 4.228 4.401 -0.173 RESID 90 (P): CA 60.609 60.609 63.553 -2.944 RESID 90 (P): CB 28.992 28.992 31.860 -2.868 RESID 91 (L): N 121.878 121.878 116.775 5.103 RESID 91 (L): HA 4.968 4.968 4.149 0.819 RESID 91 (L): CA 52.490 52.490 52.856 -0.366 RESID 91 (L): CB 40.648 40.648 45.050 -4.402 RESID 91 (L): H 7.992 7.992 7.616 0.376 RESID 92 (I): N 116.400 116.400 118.722 -2.322 RESID 92 (I): HA 4.288 4.288 4.357 -0.069 RESID 92 (I): CA 56.923 56.923 59.964 -3.041 RESID 92 (I): CB 38.873 38.873 41.136 -2.263 RESID 92 (I): H 7.601 7.601 8.110 -0.509 RESID 93 (V): N 123.826 123.826 119.180 4.646 RESID 93 (V): HA 4.626 4.626 4.357 0.269 RESID 93 (V): H 8.412 8.412 8.016 0.396 RESID 94 (D): N 126.401 126.401 122.970 3.431 RESID 94 (D): HA 4.635 4.635 4.502 0.133 RESID 94 (D): CB 43.133 43.133 44.278 -1.145 RESID 94 (D): H 9.072 9.072 8.002 1.070 RESID 95 (W): N 118.737 118.737 121.259 -2.522 RESID 95 (W): HA 4.782 4.782 5.179 -0.397 RESID 95 (W): H 7.724 7.724 8.039 -0.315 RESID 98 (K): N 124.200 124.200 117.269 6.931 RESID 98 (K): H 7.734 7.734 7.829 -0.095 RESID 100 (E): N 117.500 117.500 117.815 -0.315 RESID 100 (E): H 8.040 8.040 7.431 0.609 RESID 105 (F): N 118.793 118.793 118.972 -0.179 RESID 105 (F): H 7.483 7.483 8.198 -0.715 RESID 108 (K): N 117.810 117.810 120.810 -3.000 RESID 108 (K): H 8.146 8.146 7.846 0.300 RESID 109 (G): N 106.220 106.220 108.014 -1.794 RESID 109 (G): CA 43.230 43.230 46.491 -3.261 RESID 109 (G): H 7.186 7.186 8.773 -1.587 RESID 110 (Y): N 115.198 115.198 115.551 -0.353 RESID 110 (Y): HA 5.310 5.310 5.230 0.080 RESID 110 (Y): CA 51.670 51.670 55.337 -3.667 RESID 110 (Y): CB 38.773 38.773 40.482 -1.709 RESID 110 (Y): H 6.865 6.865 7.114 -0.249 RESID 111 (A): N 120.226 120.226 120.698 -0.472 RESID 111 (A): HA 4.269 4.269 4.495 -0.226 RESID 111 (A): CA 47.309 47.309 51.832 -4.523 RESID 111 (A): CB 19.454 19.454 22.191 -2.737 RESID 111 (A): H 8.583 8.583 7.915 0.668 RESID 112 (F): N 114.600 114.600 116.698 -2.098 RESID 112 (F): H 9.000 9.000 8.120 0.880 RESID 113 (L): N 121.652 121.652 118.832 2.820 RESID 113 (L): HA 4.274 4.274 4.995 -0.721 RESID 113 (L): CA 49.340 49.340 53.823 -4.483 RESID 113 (L): CB 37.780 37.780 46.601 -8.821 RESID 113 (L): H 9.131 9.131 9.340 -0.209 RESID 114 (L): N 124.996 124.996 115.046 9.950 RESID 114 (L): HA 4.768 4.768 5.419 -0.651 RESID 114 (L): CA 50.230 50.230 54.046 -3.816 RESID 114 (L): CB 37.780 37.780 44.179 -6.399 RESID 114 (L): H 8.770 8.770 8.753 0.017 RESID 115 (F): N 125.100 125.100 121.171 3.929 RESID 115 (F): H 8.474 8.474 8.169 0.305 RESID 116 (Q): N 122.313 122.313 120.570 1.743 RESID 116 (Q): HA 3.894 3.894 4.121 -0.227 RESID 116 (Q): H 8.074 8.074 8.444 -0.370 RESID 117 (D): N 117.800 117.800 117.169 0.631 RESID 117 (D): HA 4.948 4.948 4.902 0.046 RESID 117 (D): H 8.815 8.815 8.010 0.805 RESID 118 (E): N 126.573 126.573 119.041 7.532 RESID 118 (E): HA 3.708 3.708 4.425 -0.717 RESID 118 (E): H 9.228 9.228 8.824 0.404 RESID 119 (S): N 116.603 116.603 114.686 1.917 RESID 119 (S): H 8.842 8.842 8.164 0.678 RESID 120 (S): N 120.418 120.418 116.923 3.495 RESID 120 (S): HA 4.055 4.055 4.362 -0.307 RESID 120 (S): CA 58.870 58.870 60.499 -1.629 RESID 120 (S): CB 60.604 60.604 62.616 -2.012 RESID 120 (S): H 7.585 7.585 8.136 -0.551 RESID 121 (V): N 120.811 120.811 120.208 0.603 RESID 121 (V): HA 2.784 2.784 3.917 -1.133 RESID 121 (V): CA 63.281 63.281 66.264 -2.983 RESID 121 (V): CB 27.795 27.795 31.795 -4.000 RESID 121 (V): H 7.278 7.278 8.183 -0.905 RESID 122 (Q): N 117.760 117.760 118.701 -0.941 RESID 122 (Q): HA 3.598 3.598 4.055 -0.457 RESID 122 (Q): H 7.085 7.085 7.691 -0.606 RESID 123 (A): N 120.859 120.859 122.751 -1.892 RESID 123 (A): HA 4.038 4.038 4.050 -0.012 RESID 123 (A): H 7.189 7.189 7.560 -0.371 RESID 124 (L): N 121.200 121.200 117.516 3.684 RESID 124 (L): HA 2.632 2.632 4.022 -1.390 RESID 124 (L): CA 54.190 54.190 56.573 -2.383 RESID 124 (L): CB 37.795 37.795 41.529 -3.734 RESID 124 (L): H 7.422 7.422 7.790 -0.368 RESID 125 (I): N 121.069 121.069 115.351 5.718 RESID 125 (I): HA 3.353 3.353 3.679 -0.326 RESID 125 (I): CA 62.708 62.708 63.754 -1.046 RESID 125 (I): H 7.998 7.998 7.137 0.861 RESID 126 (D): N 119.629 119.629 119.028 0.601 RESID 126 (D): HA 4.268 4.268 4.508 -0.240 RESID 126 (D): CA 53.740 53.740 55.037 -1.297 RESID 126 (D): CB 37.669 37.669 41.487 -3.818 RESID 126 (D): H 8.093 8.093 7.492 0.601 RESID 127 (A): N 121.521 121.521 121.068 0.453 RESID 127 (A): HA 4.375 4.375 4.324 0.051 RESID 127 (A): CA 49.382 49.382 52.686 -3.304 RESID 127 (A): CB 17.572 17.572 18.779 -1.207 RESID 127 (A): H 7.401 7.401 7.412 -0.011 RESID 128 (C): N 117.604 117.604 115.331 2.273 RESID 128 (C): HA 4.513 4.513 4.799 -0.286 RESID 128 (C): CA 58.740 58.740 56.580 2.160 RESID 128 (C): CB 27.155 27.155 30.241 -3.086 RESID 128 (C): H 7.317 7.317 7.068 0.249 RESID 129 (I): N 121.508 121.508 120.658 0.850 RESID 129 (I): HA 4.278 4.278 4.199 0.079 RESID 129 (I): CA 57.170 57.170 61.381 -4.211 RESID 129 (I): CB 37.118 37.118 37.904 -0.786 RESID 129 (I): H 8.959 8.959 8.139 0.820 RESID 130 (E): N 127.148 127.148 121.658 5.490 RESID 130 (E): HA 5.313 5.313 4.869 0.444 RESID 130 (E): CA 51.701 51.701 54.671 -2.970 RESID 130 (E): CB 28.511 28.511 33.429 -4.918 RESID 130 (E): H 8.393 8.393 8.376 0.017 RESID 131 (E): N 127.652 127.652 119.899 7.753 RESID 131 (E): HA 4.456 4.456 4.543 -0.087 RESID 131 (E): CA 53.082 53.082 55.086 -2.004 RESID 131 (E): CB 29.669 29.669 32.727 -3.058 RESID 131 (E): H 9.126 9.126 8.643 0.483 RESID 133 (G): N 104.859 104.859 105.603 -0.744 RESID 133 (G): CA 42.577 42.577 45.141 -2.564 RESID 133 (G): H 8.791 8.791 8.276 0.515 RESID 134 (K): N 122.658 122.658 116.951 5.707 RESID 134 (K): HA 4.407 4.407 4.696 -0.289 RESID 134 (K): CA 51.842 51.842 55.395 -3.553 RESID 134 (K): CB 33.345 33.345 33.817 -0.472 RESID 134 (K): H 7.808 7.808 7.240 0.568 RESID 135 (L): N 121.163 121.163 118.570 2.593 RESID 135 (L): H 8.109 8.109 8.005 0.104 RESID 136 (Y): N 117.663 117.663 118.569 -0.906 RESID 136 (Y): HA 5.690 5.690 5.170 0.520 RESID 136 (Y): CA 53.749 53.749 57.107 -3.358 RESID 136 (Y): CB 39.997 39.997 41.950 -1.953 RESID 136 (Y): H 8.893 8.893 8.876 0.017 RESID 137 (L): N 122.600 122.600 122.525 0.075 RESID 137 (L): HA 4.698 4.698 4.568 0.130 RESID 137 (L): CA 50.890 50.890 53.212 -2.321 RESID 137 (L): CB 43.361 43.361 44.102 -0.741 RESID 137 (L): H 8.672 8.672 8.999 -0.327 RESID 138 (C): N 122.716 122.716 125.870 -3.154 RESID 138 (C): HA 4.979 4.979 4.677 0.302 RESID 138 (C): CA 56.767 56.767 59.386 -2.619 RESID 138 (C): CB 25.374 25.374 27.477 -2.103 RESID 138 (C): H 8.351 8.351 8.530 -0.179 RESID 139 (V): N 120.003 120.003 124.255 -4.252 RESID 139 (V): HA 4.358 4.358 4.405 -0.047 RESID 139 (V): CA 57.270 57.270 61.478 -4.208 RESID 139 (V): CB 32.351 32.351 34.685 -2.334 RESID 139 (V): H 8.504 8.504 8.188 0.315 RESID 140 (S): N 117.330 117.330 119.062 -1.732 RESID 140 (S): HA 5.279 5.279 4.773 0.506 RESID 140 (S): CA 54.327 54.327 58.238 -3.911 RESID 140 (S): CB 62.714 62.714 63.656 -0.941 RESID 140 (S): H 8.230 8.230 8.534 -0.304 RESID 141 (S): N 123.696 123.696 116.405 7.291 RESID 141 (S): H 9.237 9.237 8.000 1.237 RESID 142 (P): HA 4.152 4.152 4.493 -0.341 RESID 142 (P): CA 62.677 62.677 63.903 -1.226 RESID 142 (P): CB 29.152 29.152 30.789 -1.637 RESID 143 (T): N 104.358 104.358 112.627 -8.269 RESID 143 (T): H 7.663 7.663 8.323 -0.660 RESID 144 (I): N 125.490 125.490 118.950 6.540 RESID 144 (I): HA 4.176 4.176 4.330 -0.154 RESID 144 (I): CA 57.360 57.360 59.722 -2.362 RESID 144 (I): CB 36.030 36.030 41.472 -5.442 RESID 144 (I): H 7.465 7.465 7.375 0.090 RESID 145 (K): N 125.943 125.943 124.596 1.347 RESID 145 (K): HA 4.402 4.402 4.602 -0.200 RESID 145 (K): CA 51.420 51.420 54.677 -3.257 RESID 145 (K): CB 29.784 29.784 34.274 -4.490 RESID 145 (K): H 8.266 8.266 8.044 0.222 RESID 146 (D): N 123.335 123.335 120.686 2.649 RESID 146 (D): HA 3.794 3.794 4.214 -0.420 RESID 146 (D): CA 52.220 52.220 55.990 -3.770 RESID 146 (D): CB 36.573 36.573 40.585 -4.012 RESID 146 (D): H 8.676 8.676 8.862 -0.186 RESID 147 (K): N 123.100 123.100 114.351 8.749 RESID 147 (K): H 8.487 8.487 7.636 0.851 RESID 149 (V): N 124.600 124.600 114.574 10.026 RESID 149 (V): HA 4.626 4.626 4.672 -0.046 RESID 149 (V): CB 29.903 29.903 35.128 -5.225 RESID 149 (V): H 9.108 9.108 8.412 0.696 RESID 150 (Q): N 124.500 124.500 125.275 -0.775 RESID 150 (Q): CB 26.432 26.432 29.574 -3.142 RESID 150 (Q): H 8.518 8.518 8.822 -0.304 RESID 151 (I): N 128.000 128.000 124.538 3.462 RESID 151 (I): CB 34.305 34.305 42.789 -8.484 RESID 151 (I): H 8.402 8.402 8.619 -0.217 RESID 152 (R): N 127.200 127.200 122.452 4.748 RESID 152 (R): HA 5.146 5.146 4.986 0.160 RESID 152 (R): CA 49.680 49.680 54.118 -4.438 RESID 152 (R): CB 29.767 29.767 32.016 -2.249 RESID 152 (R): H 9.351 9.351 8.354 0.997 RESID 153 (P): HA 5.021 5.021 5.602 -0.581 RESID 153 (P): CA 59.003 59.003 62.213 -3.210 RESID 153 (P): CB 30.357 30.357 33.606 -3.249 RESID 154 (W): N 125.145 125.145 119.908 5.237 RESID 154 (W): HA 5.030 5.030 4.672 0.358 RESID 154 (W): CA 53.310 53.310 56.318 -3.008 RESID 154 (W): CB 29.024 29.024 33.099 -4.074 RESID 154 (W): H 10.691 10.691 8.013 2.678 RESID 155 (N): N 129.000 129.000 123.060 5.940 RESID 155 (N): HA 4.451 4.451 4.517 -0.066 RESID 155 (N): CA 49.450 49.450 50.420 -0.970 RESID 155 (N): CB 35.636 35.636 37.207 -1.571 RESID 155 (N): H 8.148 8.148 7.238 0.910 RESID 156 (L): N 124.700 124.700 119.959 4.741 RESID 156 (L): HA 4.121 4.121 4.708 -0.587 RESID 156 (L): CA 54.280 54.280 55.777 -1.497 RESID 156 (L): CB 38.090 38.090 39.982 -1.892 RESID 156 (L): H 8.275 8.275 7.930 0.345 RESID 157 (S): N 113.315 113.315 113.960 -0.645 RESID 157 (S): HA 4.210 4.210 4.705 -0.495 RESID 157 (S): CA 57.310 57.310 59.647 -2.337 RESID 157 (S): CB 60.121 60.121 64.476 -4.355 RESID 157 (S): H 8.505 8.505 7.933 0.572 RESID 158 (D): N 120.177 120.177 120.536 -0.359 RESID 158 (D): HA 4.830 4.830 4.731 0.099 RESID 158 (D): CA 52.414 52.414 54.284 -1.870 RESID 158 (D): CB 37.319 37.319 42.260 -4.941 RESID 158 (D): H 7.715 7.715 7.783 -0.068 RESID 159 (S): N 112.200 112.200 115.785 -3.585 RESID 159 (S): HA 4.420 4.420 4.261 0.159 RESID 159 (S): CA 57.730 57.730 61.144 -3.414 RESID 159 (S): CB 61.028 61.028 63.662 -2.634 RESID 159 (S): H 7.582 7.582 7.580 0.002 RESID 160 (D): N 119.564 119.564 120.907 -1.343 RESID 160 (D): HA 5.259 5.259 5.084 0.175 RESID 160 (D): CA 51.530 51.530 53.369 -1.839 RESID 160 (D): CB 43.621 43.621 41.437 2.184 RESID 160 (D): H 7.300 7.300 7.618 -0.318 RESID 161 (F): N 121.500 121.500 123.453 -1.953 RESID 161 (F): HA 4.569 4.569 4.454 0.115 RESID 161 (F): CB 38.575 38.575 40.913 -2.338 RESID 161 (F): H 8.699 8.699 8.767 -0.068 RESID 162 (V): N 129.301 129.301 121.951 7.350 RESID 162 (V): HA 3.832 3.832 4.607 -0.775 RESID 162 (V): CA 58.855 58.855 62.578 -3.723 RESID 162 (V): CB 28.671 28.671 35.268 -6.597 RESID 162 (V): H 8.020 8.020 8.566 -0.546 RESID 163 (M): N 128.410 128.410 124.937 3.473 RESID 163 (M): HA 3.818 3.818 4.705 -0.887 RESID 163 (M): CA 53.767 53.767 55.585 -1.818 RESID 163 (M): CB 31.896 31.896 34.936 -3.040 RESID 163 (M): H 7.214 7.214 9.056 -1.842 RESID 164 (D): N 116.727 116.727 119.339 -2.612 RESID 164 (D): HA 4.582 4.582 4.419 0.163 RESID 164 (D): CB 38.718 38.718 40.590 -1.872 RESID 164 (D): H 7.721 7.721 7.910 -0.189 RESID 166 (S): N 116.619 116.619 115.659 0.960 RESID 166 (S): HA 4.194 4.194 4.356 -0.162 RESID 166 (S): CA 56.808 56.808 59.562 -2.755 RESID 166 (S): CB 60.731 60.731 63.568 -2.837 RESID 166 (S): H 8.310 8.310 8.742 -0.432 RESID 167 (Q): N 121.164 121.164 120.462 0.702 RESID 167 (Q): HA 4.612 4.612 4.806 -0.194 RESID 167 (Q): CB 26.455 26.455 30.283 -3.828 RESID 167 (Q): H 6.936 6.936 7.606 -0.670 RESID 168 (P): HA 4.191 4.191 4.376 -0.185 RESID 168 (P): CA 58.869 58.869 62.560 -3.691 RESID 168 (P): CB 28.862 28.862 32.425 -3.563 RESID 169 (L): N 123.552 123.552 121.514 2.038 RESID 169 (L): HA 3.758 3.758 4.257 -0.499 RESID 169 (L): CA 51.798 51.798 55.702 -3.904 RESID 169 (L): CB 37.603 37.603 42.022 -4.418 RESID 169 (L): H 8.168 8.168 8.176 -0.008 RESID 170 (D): N 125.918 125.918 124.037 1.881 RESID 170 (D): H 8.414 8.414 8.453 -0.039 RESID 171 (P): HA 4.082 4.082 4.510 -0.428 RESID 171 (P): CA 62.190 62.190 64.380 -2.190 RESID 171 (P): CB 29.457 29.457 32.369 -2.912 RESID 172 (R): N 114.928 114.928 114.201 0.727 RESID 172 (R): HA 4.050 4.050 4.579 -0.529 RESID 172 (R): CA 54.401 54.401 55.209 -0.808 RESID 172 (R): CB 26.160 26.160 29.917 -3.757 RESID 172 (R): H 7.914 7.914 8.154 -0.240 RESID 173 (K): N 117.412 117.412 118.147 -0.735 RESID 173 (K): HA 3.282 3.282 4.485 -1.203 RESID 173 (K): CA 52.416 52.416 54.771 -2.355 RESID 173 (K): CB 30.367 30.367 34.493 -4.126 RESID 173 (K): H 7.401 7.401 8.000 -0.599 RESID 174 (T): N 116.695 116.695 115.931 0.764 RESID 174 (T): HA 5.483 5.483 4.585 0.898 RESID 174 (T): CA 58.529 58.529 62.322 -3.793 RESID 174 (T): CB 66.690 66.690 70.759 -4.069 RESID 174 (T): H 6.913 6.913 7.396 -0.483 RESID 175 (I): N 119.419 119.419 121.162 -1.743 RESID 175 (I): HA 5.138 5.138 4.583 0.555 RESID 175 (I): CA 56.590 56.590 60.296 -3.706 RESID 175 (I): CB 36.499 36.499 42.405 -5.906 RESID 175 (I): H 9.448 9.448 9.094 0.354 RESID 176 (F): N 124.147 124.147 125.340 -1.193 RESID 176 (F): HA 4.932 4.932 5.242 -0.310 RESID 176 (F): CA 53.947 53.947 55.876 -1.929 RESID 176 (F): CB 39.305 39.305 43.002 -3.697 RESID 176 (F): H 9.429 9.429 9.388 0.041 RESID 177 (V): N 126.730 126.730 124.530 2.200 RESID 177 (V): HA 4.809 4.809 4.766 0.043 RESID 177 (V): CA 56.758 56.758 59.955 -3.197 RESID 177 (V): CB 29.783 29.783 34.748 -4.965 RESID 177 (V): H 8.108 8.108 8.037 0.070 RESID 178 (G): N 114.008 114.008 112.744 1.264 RESID 178 (G): CA 41.570 41.570 43.683 -2.113 RESID 178 (G): H 9.031 9.031 8.641 0.390 RESID 179 (G): N 111.427 111.427 110.281 1.146 RESID 179 (G): CA 43.020 43.020 45.074 -2.054 RESID 179 (G): H 8.126 8.126 8.548 -0.422 RESID 180 (V): N 120.317 120.317 116.676 3.641 RESID 180 (V): HA 3.313 3.313 4.557 -1.244 RESID 180 (V): CA 57.720 57.720 58.668 -0.948 RESID 180 (V): CB 29.608 29.608 32.303 -2.695 RESID 180 (V): H 6.852 6.852 7.836 -0.984 RESID 181 (P): HA 4.234 4.234 4.526 -0.292 RESID 181 (P): CA 59.748 59.748 63.045 -3.297 RESID 182 (R): N 124.337 124.337 117.454 6.883 RESID 182 (R): H 8.691 8.691 8.304 0.387 RESID 183 (P): HA 4.396 4.396 4.508 -0.112 RESID 183 (P): CA 60.670 60.670 63.493 -2.823 RESID 183 (P): CB 28.825 28.825 31.878 -3.053 RESID 184 (L): N 121.200 121.200 119.602 1.598 RESID 184 (L): HA 3.862 3.862 4.644 -0.782 RESID 184 (L): CA 53.230 53.230 54.481 -1.251 RESID 184 (L): CB 40.411 40.411 43.881 -3.470 RESID 184 (L): H 7.450 7.450 7.788 -0.338 RESID 185 (R): N 124.000 124.000 118.147 5.853 RESID 185 (R): HA 4.464 4.464 4.668 -0.204 RESID 185 (R): H 8.376 8.376 8.372 0.004 RESID 186 (A): N 125.906 125.906 121.992 3.914 RESID 186 (A): HA 3.541 3.541 3.978 -0.437 RESID 186 (A): CA 54.006 54.006 53.811 0.195 RESID 186 (A): CB 14.801 14.801 17.465 -2.664 RESID 186 (A): H 8.547 8.547 8.569 -0.022 RESID 187 (V): N 116.224 116.224 118.283 -2.059 RESID 187 (V): HA 2.954 2.954 3.630 -0.676 RESID 187 (V): CA 60.592 60.592 65.893 -5.301 RESID 187 (V): CB 27.573 27.573 31.733 -4.160 RESID 187 (V): H 8.699 8.699 8.364 0.335 RESID 188 (E): N 120.948 120.948 118.902 2.046 RESID 188 (E): HA 3.587 3.587 3.926 -0.339 RESID 188 (E): CA 55.458 55.458 58.813 -3.356 RESID 188 (E): CB 26.318 26.318 28.989 -2.671 RESID 188 (E): H 6.125 6.125 8.342 -2.217 RESID 189 (L): N 119.955 119.955 120.939 -0.984 RESID 189 (L): HA 3.699 3.699 3.978 -0.279 RESID 189 (L): CA 54.909 54.909 57.158 -2.249 RESID 189 (L): CB 38.017 38.017 41.756 -3.739 RESID 189 (L): H 7.536 7.536 7.595 -0.059 RESID 190 (A): N 118.791 118.791 120.310 -1.519 RESID 190 (A): HA 3.565 3.565 3.777 -0.212 RESID 190 (A): CA 52.506 52.506 54.723 -2.217 RESID 190 (A): CB 15.577 15.577 17.871 -2.294 RESID 190 (A): H 8.121 8.121 7.877 0.244 RESID 191 (M): N 116.393 116.393 115.962 0.431 RESID 191 (M): HA 3.875 3.875 4.245 -0.370 RESID 191 (M): CA 55.763 55.763 57.662 -1.899 RESID 191 (M): CB 29.141 29.141 32.477 -3.336 RESID 191 (M): H 7.827 7.827 7.377 0.450 RESID 192 (I): N 121.222 121.222 118.100 3.122 RESID 192 (I): HA 3.548 3.548 3.838 -0.290 RESID 192 (I): CA 62.245 62.245 64.142 -1.897 RESID 192 (I): CB 36.148 36.148 37.687 -1.539 RESID 192 (I): H 8.189 8.189 7.314 0.875 RESID 193 (M): N 116.171 116.171 117.404 -1.233 RESID 193 (M): HA 4.331 4.331 4.210 0.121 RESID 193 (M): CA 54.085 54.085 56.684 -2.599 RESID 193 (M): CB 28.849 28.849 30.832 -1.983 RESID 193 (M): H 7.632 7.632 7.755 -0.123 RESID 194 (D): N 122.971 122.971 118.294 4.677 RESID 194 (D): HA 4.231 4.231 4.512 -0.281 RESID 194 (D): CA 55.322 55.322 55.789 -0.468 RESID 194 (D): CB 40.060 40.060 41.143 -1.083 RESID 194 (D): H 8.802 8.802 7.686 1.116 RESID 195 (R): N 119.387 119.387 119.075 0.312 RESID 195 (R): HA 3.933 3.933 4.222 -0.289 RESID 195 (R): CA 55.770 55.770 58.010 -2.240 RESID 195 (R): CB 27.078 27.078 30.191 -3.113 RESID 195 (R): H 7.796 7.796 7.375 0.421 RESID 196 (L): N 118.014 118.014 115.248 2.766 RESID 196 (L): HA 3.764 3.764 4.319 -0.555 RESID 196 (L): CA 54.450 54.450 55.411 -0.961 RESID 196 (L): CB 39.829 39.829 43.031 -3.202 RESID 196 (L): H 7.176 7.176 7.353 -0.177 RESID 197 (Y): N 115.117 115.117 119.331 -4.214 RESID 197 (Y): HA 4.784 4.784 4.718 0.066 RESID 197 (Y): CA 55.120 55.120 56.777 -1.657 RESID 197 (Y): CB 39.360 39.360 38.548 0.812 RESID 197 (Y): H 7.941 7.941 7.466 0.475 RESID 198 (G): N 111.692 111.692 107.870 3.822 RESID 198 (G): CA 41.330 41.330 45.304 -3.974 RESID 198 (G): H 8.070 8.070 8.094 -0.024 RESID 199 (G): N 100.236 100.236 107.771 -7.535 RESID 199 (G): CA 44.419 44.419 44.619 -0.200 RESID 199 (G): H 7.755 7.755 8.133 -0.378 RESID 200 (V): N 122.179 122.179 118.036 4.143 RESID 200 (V): HA 3.694 3.694 3.543 0.151 RESID 200 (V): CA 61.621 61.621 63.434 -1.813 RESID 200 (V): CB 29.141 29.141 32.237 -3.096 RESID 200 (V): H 8.087 8.087 7.664 0.423 RESID 201 (C): N 121.071 121.071 123.030 -1.959 RESID 201 (C): HA 4.943 4.943 4.859 0.084 RESID 201 (C): CA 53.821 53.821 57.308 -3.487 RESID 201 (C): CB 26.777 26.777 30.311 -3.534 RESID 201 (C): H 9.177 9.177 8.183 0.994 RESID 202 (Y): N 127.927 127.927 119.041 8.886 RESID 202 (Y): HA 5.190 5.190 5.011 0.179 RESID 202 (Y): CA 54.430 54.430 57.497 -3.067 RESID 202 (Y): CB 39.657 39.657 42.093 -2.436 RESID 202 (Y): H 7.748 7.748 7.998 -0.250 RESID 203 (A): N 128.633 128.633 123.949 4.684 RESID 203 (A): HA 4.668 4.668 4.543 0.125 RESID 203 (A): CA 47.838 47.838 51.278 -3.440 RESID 203 (A): CB 20.030 20.030 22.357 -2.326 RESID 203 (A): H 8.135 8.135 7.445 0.690 RESID 204 (G): N 107.366 107.366 105.995 1.371 RESID 204 (G): CA 41.300 41.300 45.294 -3.994 RESID 204 (G): H 8.798 8.798 8.218 0.580 RESID 205 (I): N 122.700 122.700 114.817 7.883 RESID 205 (I): CB 36.207 36.207 41.251 -5.044 RESID 205 (I): H 8.882 8.882 8.088 0.794 RESID 206 (D): N 129.550 129.550 118.141 11.409 RESID 206 (D): HA 4.524 4.524 4.330 0.194 RESID 206 (D): CA 51.810 51.810 57.147 -5.337 RESID 206 (D): CB 37.485 37.485 39.362 -1.877 RESID 206 (D): H 8.765 8.765 8.962 -0.197 RESID 207 (T): N 113.305 113.305 110.576 2.729 RESID 207 (T): HA 4.678 4.678 4.075 0.603 RESID 207 (T): CB 69.251 69.251 69.532 -0.281 RESID 207 (T): H 8.111 8.111 7.707 0.404 RESID 208 (D): N 123.334 123.334 118.612 4.722 RESID 208 (D): HA 4.710 4.710 4.976 -0.266 RESID 208 (D): CA 49.620 49.620 51.053 -1.433 RESID 208 (D): CB 39.160 39.160 44.457 -5.297 RESID 208 (D): H 8.576 8.576 7.779 0.796 RESID 210 (E): N 118.451 118.451 120.897 -2.446 RESID 210 (E): HA 4.204 4.204 4.161 0.043 RESID 210 (E): CA 55.334 55.334 58.530 -3.196 RESID 210 (E): CB 27.248 27.248 29.923 -2.675 RESID 210 (E): H 7.798 7.798 8.106 -0.308 RESID 211 (L): N 119.247 119.247 110.812 8.435 RESID 211 (L): HA 4.332 4.332 4.830 -0.498 RESID 211 (L): CA 51.248 51.248 54.097 -2.849 RESID 211 (L): H 9.677 9.677 7.488 2.189 RESID 212 (K): N 120.800 120.800 116.687 4.113 RESID 212 (K): HA 4.019 4.019 4.037 -0.018 RESID 212 (K): CA 53.652 53.652 57.497 -3.845 RESID 212 (K): H 8.105 8.105 8.521 -0.416 RESID 213 (Y): N 118.900 118.900 118.347 0.553 RESID 213 (Y): H 7.305 7.305 7.448 -0.143 RESID 215 (K): N 119.800 119.800 120.788 -0.988 RESID 215 (K): HA 4.299 4.299 4.526 -0.227 RESID 215 (K): CA 52.560 52.560 55.799 -3.239 RESID 215 (K): H 8.364 8.364 8.745 -0.381 RESID 216 (G): N 109.618 109.618 107.375 2.243 RESID 216 (G): CA 42.820 42.820 45.452 -2.632 RESID 216 (G): H 8.190 8.190 7.471 0.719 RESID 217 (A): N 121.816 121.816 121.753 0.063 RESID 217 (A): HA 4.922 4.922 3.859 1.063 RESID 217 (A): H 7.476 7.476 8.136 -0.660 RESID 218 (G): N 107.137 107.137 105.291 1.846 RESID 218 (G): CA 42.437 42.437 43.716 -1.279 RESID 218 (G): H 8.489 8.489 7.956 0.533 RESID 219 (R): N 119.609 119.609 117.230 2.379 RESID 219 (R): HA 5.478 5.478 5.155 0.323 RESID 219 (R): CA 51.409 51.409 55.111 -3.702 RESID 219 (R): CB 32.440 32.440 34.600 -2.160 RESID 219 (R): H 9.024 9.024 8.512 0.512 RESID 220 (V): N 119.200 119.200 119.487 -0.287 RESID 220 (V): HA 4.502 4.502 4.693 -0.191 RESID 220 (V): CA 57.918 57.918 60.654 -2.736 RESID 220 (V): H 8.156 8.156 8.771 -0.615 RESID 221 (A): N 130.527 130.527 127.451 3.076 RESID 221 (A): HA 5.161 5.161 5.151 0.010 RESID 221 (A): CA 47.750 47.750 51.255 -3.505 RESID 221 (A): CB 19.901 19.901 21.136 -1.235 RESID 221 (A): H 9.078 9.078 9.269 -0.191 RESID 222 (F): N 121.051 121.051 118.670 2.381 RESID 222 (F): HA 5.479 5.479 4.689 0.790 RESID 222 (F): CA 53.880 53.880 56.000 -2.120 RESID 222 (F): CB 40.178 40.178 38.987 1.191 RESID 222 (F): H 8.490 8.490 8.404 0.086 RESID 223 (S): N 114.321 114.321 120.049 -5.728 RESID 223 (S): HA 4.476 4.476 3.122 1.354 RESID 223 (S): CA 54.827 54.827 59.453 -4.625 RESID 223 (S): CB 61.726 61.726 60.943 0.783 RESID 223 (S): H 10.068 10.068 7.605 2.463 RESID 224 (N): N 117.366 117.366 117.490 -0.124 RESID 224 (N): HA 4.953 4.953 4.775 0.178 RESID 224 (N): CA 49.240 49.240 53.107 -3.867 RESID 224 (N): H 7.305 7.305 8.436 -1.131 RESID 226 (Q): N 119.965 119.965 121.458 -1.493 RESID 226 (Q): HA 3.862 3.862 3.977 -0.115 RESID 226 (Q): CA 57.061 57.061 58.364 -1.304 RESID 226 (Q): CB 24.752 24.752 28.635 -3.883 RESID 226 (Q): H 8.208 8.208 8.991 -0.783 RESID 227 (S): N 120.310 120.310 114.035 6.275 RESID 227 (S): HA 3.903 3.903 4.215 -0.312 RESID 227 (S): CA 60.013 60.013 61.289 -1.276 RESID 227 (S): CB 60.731 60.731 62.850 -2.119 RESID 227 (S): H 8.440 8.440 8.331 0.109 RESID 228 (Y): N 119.894 119.894 121.668 -1.774 RESID 228 (Y): HA 2.977 2.977 3.903 -0.926 RESID 228 (Y): CA 57.780 57.780 60.000 -2.220 RESID 228 (Y): CB 35.028 35.028 37.792 -2.764 RESID 228 (Y): H 6.301 6.301 7.621 -1.320 RESID 229 (I): N 118.643 118.643 119.125 -0.482 RESID 229 (I): HA 3.204 3.204 3.096 0.108 RESID 229 (I): CA 59.746 59.746 62.102 -2.356 RESID 229 (I): CB 33.988 33.988 36.106 -2.119 RESID 229 (I): H 8.218 8.218 7.067 1.151 RESID 230 (A): N 125.700 125.700 121.419 4.281 RESID 230 (A): HA 3.739 3.739 3.900 -0.161 RESID 230 (A): H 7.749 7.749 7.709 0.040 RESID 231 (A): N 121.943 121.943 118.287 3.656 RESID 231 (A): HA 2.786 2.786 4.321 -1.535 RESID 231 (A): CA 51.540 51.540 53.562 -2.022 RESID 231 (A): CB 15.400 15.400 19.840 -4.440 RESID 231 (A): H 6.989 6.989 7.182 -0.193 RESID 232 (I): N 111.341 111.341 116.625 -5.284 RESID 232 (I): HA 3.501 3.501 4.047 -0.546 RESID 232 (I): CA 59.987 59.987 62.087 -2.100 RESID 232 (I): CB 34.285 34.285 38.733 -4.448 RESID 232 (I): H 7.514 7.514 7.522 -0.008 RESID 233 (S): N 117.067 117.067 114.680 2.387 RESID 233 (S): HA 4.007 4.007 4.462 -0.455 RESID 233 (S): CA 57.955 57.955 58.764 -0.809 RESID 233 (S): CB 60.090 60.090 63.709 -3.619 RESID 233 (S): H 7.786 7.786 7.316 0.470 RESID 234 (A): N 125.212 125.212 122.890 2.322 RESID 234 (A): HA 4.218 4.218 4.658 -0.440 RESID 234 (A): CA 50.332 50.332 51.329 -0.997 RESID 234 (A): CB 16.181 16.181 18.631 -2.450 RESID 234 (A): H 7.058 7.058 7.891 -0.833 RESID 235 (R): N 115.145 115.145 119.522 -4.377 RESID 235 (R): HA 3.657 3.657 3.979 -0.322 RESID 235 (R): CA 57.898 57.898 58.264 -0.366 RESID 235 (R): CB 26.803 26.803 30.636 -3.833 RESID 235 (R): H 7.294 7.294 8.273 -0.979 RESID 236 (F): N 117.855 117.855 113.530 4.325 RESID 236 (F): HA 5.560 5.560 4.881 0.679 RESID 236 (F): CA 53.134 53.134 56.996 -3.862 RESID 236 (F): CB 38.926 38.926 41.940 -3.014 RESID 236 (F): H 8.324 8.324 7.539 0.785 RESID 237 (V): N 121.353 121.353 119.717 1.636 RESID 237 (V): HA 4.219 4.219 4.365 -0.146 RESID 237 (V): CA 57.420 57.420 60.355 -2.935 RESID 237 (V): CB 32.989 32.989 35.851 -2.862 RESID 237 (V): H 8.651 8.651 8.366 0.285 RESID 238 (Q): N 127.520 127.520 123.158 4.362 RESID 238 (Q): HA 4.313 4.313 4.445 -0.132 RESID 238 (Q): CA 51.860 51.860 57.058 -5.198 RESID 238 (Q): CB 25.171 25.171 28.698 -3.526 RESID 238 (Q): H 8.521 8.521 8.258 0.263 RESID 239 (L): N 129.257 129.257 123.794 5.463 RESID 239 (L): HA 4.196 4.196 4.608 -0.412 RESID 239 (L): CA 51.580 51.580 55.091 -3.511 RESID 239 (L): CB 39.241 39.241 45.333 -6.092 RESID 239 (L): H 8.990 8.990 8.193 0.797 RESID 240 (Q): N 123.621 123.621 123.469 0.152 RESID 240 (Q): HA 5.048 5.048 4.879 0.169 RESID 240 (Q): CA 51.548 51.548 55.358 -3.810 RESID 240 (Q): CB 27.620 27.620 30.850 -3.230 RESID 240 (Q): H 7.821 7.821 8.413 -0.592 RESID 241 (H): N 125.123 125.123 125.719 -0.596 RESID 241 (H): HA 4.385 4.385 4.649 -0.264 RESID 241 (H): CA 53.950 53.950 56.402 -2.452 RESID 241 (H): CB 29.706 29.706 31.053 -1.347 RESID 241 (H): H 8.327 8.327 8.681 -0.354 RESID 244 (I): N 122.800 122.800 120.542 2.258 RESID 244 (I): HA 3.813 3.813 4.116 -0.303 RESID 244 (I): CA 58.200 58.200 61.706 -3.506 RESID 244 (I): CB 35.039 35.039 39.108 -4.069 RESID 244 (I): H 8.075 8.075 7.731 0.344 RESID 245 (D): N 129.002 129.002 125.799 3.203 RESID 245 (D): HA 5.132 5.132 5.259 -0.127 RESID 245 (D): CA 50.628 50.628 52.635 -2.006 RESID 245 (D): CB 38.310 38.310 43.706 -5.396 RESID 245 (D): H 8.231 8.231 8.505 -0.274 RESID 246 (K): N 125.106 125.106 118.665 6.441 RESID 246 (K): HA 4.475 4.475 4.254 0.221 RESID 246 (K): CA 51.812 51.812 58.117 -6.306 RESID 246 (K): CB 33.996 33.996 32.426 1.569 RESID 246 (K): H 8.498 8.498 8.445 0.053 RESID 247 (R): N 128.309 128.309 121.059 7.250 RESID 247 (R): HA 4.716 4.716 4.714 0.002 RESID 247 (R): CA 53.080 53.080 55.644 -2.564 RESID 247 (R): CB 28.187 28.187 28.897 -0.710 RESID 247 (R): H 8.446 8.446 7.909 0.537 RESID 248 (V): N 121.880 121.880 118.345 3.535 RESID 248 (V): HA 4.810 4.810 4.829 -0.019 RESID 248 (V): CA 56.320 56.320 58.769 -2.449 RESID 248 (V): CB 30.494 30.494 35.295 -4.801 RESID 248 (V): H 9.013 9.013 7.893 1.120 RESID 249 (E): N 122.036 122.036 119.297 2.739 RESID 249 (E): HA 4.421 4.421 4.571 -0.150 RESID 249 (E): CA 51.500 51.500 54.709 -3.209 RESID 249 (E): CB 29.500 29.500 33.844 -4.345 RESID 249 (E): H 8.071 8.071 7.883 0.188 RESID 250 (V): N 124.823 124.823 121.918 2.905 RESID 250 (V): HA 5.013 5.013 5.134 -0.121 RESID 250 (V): CA 57.420 57.420 61.366 -3.946 RESID 250 (V): CB 31.083 31.083 34.936 -3.853 RESID 250 (V): H 8.864 8.864 8.449 0.415 RESID 251 (K): N 124.108 124.108 122.408 1.700 RESID 251 (K): HA 4.856 4.856 4.887 -0.031 RESID 251 (K): CA 50.475 50.475 53.819 -3.344 RESID 251 (K): CB 31.807 31.807 34.086 -2.279 RESID 251 (K): H 8.793 8.793 8.812 -0.019 RESID 253 (Y): N 125.100 125.100 123.321 1.779 RESID 253 (Y): HA 4.292 4.292 4.455 -0.163 RESID 253 (Y): CA 56.520 56.520 59.328 -2.808 RESID 253 (Y): CB 36.872 36.872 40.161 -3.289 RESID 253 (Y): H 8.458 8.458 8.232 0.226 N HA C CA CB H RESID 58 (E): 2.863 ----- ----- ----- ----- -0.510 RESID 59 (R): 4.600 ----- ----- ----- ----- 0.638 RESID 60 (V): 4.809 -0.307 ----- -2.870 -6.064 -0.375 RESID 61 (E): 3.675 -0.708 ----- -1.893 -2.818 -0.270 RESID 62 (R): 5.343 -0.068 ----- -4.334 -0.084 0.854 RESID 63 (Y): 4.048 0.249 ----- -1.985 0.237 0.984 RESID 64 (S): -3.053 ----- ----- ----- ----- -0.203 RESID 65 (R): 0.351 -0.310 ----- -1.196 ----- -0.215 RESID 66 (K): -0.645 0.488 ----- -4.708 ----- 0.877 RESID 67 (V): 2.452 -0.959 ----- -2.356 -2.969 0.330 RESID 68 (F): 1.348 ----- ----- ----- -5.724 -1.782 RESID 69 (V): 6.003 0.217 ----- -4.364 -4.158 0.178 RESID 70 (G): -1.884 ----- ----- -4.116 ----- -0.031 RESID 71 (G): 0.405 ----- ----- -1.301 ----- 0.255 RESID 72 (L): -3.826 -0.467 ----- -2.834 -4.423 0.707 RESID 74 (P): ----- -0.116 ----- -3.299 ----- ----- RESID 75 (D): -0.036 -0.757 ----- -3.931 -7.030 0.499 RESID 76 (I): -4.498 0.171 ----- -2.105 ----- -0.930 RESID 77 (D): 0.505 0.237 ----- -5.833 -3.784 -0.540 RESID 78 (E): -0.226 -0.815 ----- 0.291 -4.361 0.594 RESID 79 (D): 1.990 -0.157 ----- ----- ----- -0.144 RESID 80 (E): 3.983 0.102 ----- -3.697 -2.574 0.622 RESID 81 (I): 5.879 -0.495 ----- 0.089 -2.442 0.671 RESID 82 (T): 0.314 -0.470 ----- -1.222 -3.032 0.786 RESID 83 (A): -0.022 -0.397 ----- -1.474 -3.098 0.747 RESID 84 (S): -2.386 -0.254 ----- -2.665 -3.168 -0.042 RESID 85 (F): -3.046 -0.181 ----- 1.784 ----- -0.499 RESID 86 (R): 0.093 ----- ----- ----- ----- 0.472 RESID 87 (R): 0.740 ----- ----- ----- ----- -0.450 RESID 88 (F): 0.845 -0.059 ----- -1.507 -6.320 -0.416 RESID 89 (G): 3.913 ----- ----- ----- ----- -0.195 RESID 90 (P): ----- -0.173 ----- -2.944 -2.868 ----- RESID 91 (L): 5.103 0.819 ----- -0.366 -4.402 0.376 RESID 92 (I): -2.322 -0.069 ----- -3.041 -2.263 -0.509 RESID 93 (V): 4.646 0.269 ----- ----- ----- 0.396 RESID 94 (D): 3.431 0.133 ----- ----- -1.145 1.070 RESID 95 (W): -2.522 -0.397 ----- ----- ----- -0.315 RESID 98 (K): 6.931 ----- ----- ----- ----- -0.095 RESID 100 (E): -0.315 ----- ----- ----- ----- 0.609 RESID 105 (F): -0.179 ----- ----- ----- ----- -0.715 RESID 108 (K): -3.000 ----- ----- ----- ----- 0.300 RESID 109 (G): -1.794 ----- ----- -3.261 ----- -1.587 RESID 110 (Y): -0.353 0.080 ----- -3.667 -1.709 -0.249 RESID 111 (A): -0.472 -0.226 ----- -4.523 -2.737 0.668 RESID 112 (F): -2.098 ----- ----- ----- ----- 0.880 RESID 113 (L): 2.820 -0.721 ----- -4.483 -8.821 -0.209 RESID 114 (L): 9.950 -0.651 ----- -3.816 -6.399 0.017 RESID 115 (F): 3.929 ----- ----- ----- ----- 0.305 RESID 116 (Q): 1.743 -0.227 ----- ----- ----- -0.370 RESID 117 (D): 0.631 0.046 ----- ----- ----- 0.805 RESID 118 (E): 7.532 -0.717 ----- ----- ----- 0.404 RESID 119 (S): 1.917 ----- ----- ----- ----- 0.678 RESID 120 (S): 3.495 -0.307 ----- -1.629 -2.012 -0.551 RESID 121 (V): 0.603 -1.133 ----- -2.983 -4.000 -0.905 RESID 122 (Q): -0.941 -0.457 ----- ----- ----- -0.606 RESID 123 (A): -1.892 -0.012 ----- ----- ----- -0.371 RESID 124 (L): 3.684 -1.390 ----- -2.383 -3.734 -0.368 RESID 125 (I): 5.718 -0.326 ----- -1.046 ----- 0.861 RESID 126 (D): 0.601 -0.240 ----- -1.297 -3.818 0.601 RESID 127 (A): 0.453 0.051 ----- -3.304 -1.207 -0.011 RESID 128 (C): 2.273 -0.286 ----- 2.160 -3.086 0.249 RESID 129 (I): 0.850 0.079 ----- -4.211 -0.786 0.820 RESID 130 (E): 5.490 0.444 ----- -2.970 -4.918 0.017 RESID 131 (E): 7.753 -0.087 ----- -2.004 -3.058 0.483 RESID 133 (G): -0.744 ----- ----- -2.564 ----- 0.515 RESID 134 (K): 5.707 -0.289 ----- -3.553 -0.472 0.568 RESID 135 (L): 2.593 ----- ----- ----- ----- 0.104 RESID 136 (Y): -0.906 0.520 ----- -3.358 -1.953 0.017 RESID 137 (L): 0.075 0.130 ----- -2.321 -0.741 -0.327 RESID 138 (C): -3.154 0.302 ----- -2.619 -2.103 -0.179 RESID 139 (V): -4.252 -0.047 ----- -4.208 -2.334 0.315 RESID 140 (S): -1.732 0.506 ----- -3.911 -0.941 -0.304 RESID 141 (S): 7.291 ----- ----- ----- ----- 1.237 RESID 142 (P): ----- -0.341 ----- -1.226 -1.637 ----- RESID 143 (T): -8.269 ----- ----- ----- ----- -0.660 RESID 144 (I): 6.540 -0.154 ----- -2.362 -5.442 0.090 RESID 145 (K): 1.347 -0.200 ----- -3.257 -4.490 0.222 RESID 146 (D): 2.649 -0.420 ----- -3.770 -4.012 -0.186 RESID 147 (K): 8.749 ----- ----- ----- ----- 0.851 RESID 149 (V): 10.026 -0.046 ----- ----- -5.225 0.696 RESID 150 (Q): -0.775 ----- ----- ----- -3.142 -0.304 RESID 151 (I): 3.462 ----- ----- ----- -8.484 -0.217 RESID 152 (R): 4.748 0.160 ----- -4.438 -2.249 0.997 RESID 153 (P): ----- -0.581 ----- -3.210 -3.249 ----- RESID 154 (W): 5.237 0.358 ----- -3.008 -4.074 2.678 RESID 155 (N): 5.940 -0.066 ----- -0.970 -1.571 0.910 RESID 156 (L): 4.741 -0.587 ----- -1.497 -1.892 0.345 RESID 157 (S): -0.645 -0.495 ----- -2.337 -4.355 0.572 RESID 158 (D): -0.359 0.099 ----- -1.870 -4.941 -0.068 RESID 159 (S): -3.585 0.159 ----- -3.414 -2.634 0.002 RESID 160 (D): -1.343 0.175 ----- -1.839 2.184 -0.318 RESID 161 (F): -1.953 0.115 ----- ----- -2.338 -0.068 RESID 162 (V): 7.350 -0.775 ----- -3.723 -6.597 -0.546 RESID 163 (M): 3.473 -0.887 ----- -1.818 -3.040 -1.842 RESID 164 (D): -2.612 0.163 ----- ----- -1.872 -0.189 RESID 166 (S): 0.960 -0.162 ----- -2.755 -2.837 -0.432 RESID 167 (Q): 0.702 -0.194 ----- ----- -3.828 -0.670 RESID 168 (P): ----- -0.185 ----- -3.691 -3.563 ----- RESID 169 (L): 2.038 -0.499 ----- -3.904 -4.418 -0.008 RESID 170 (D): 1.881 ----- ----- ----- ----- -0.039 RESID 171 (P): ----- -0.428 ----- -2.190 -2.912 ----- RESID 172 (R): 0.727 -0.529 ----- -0.808 -3.757 -0.240 RESID 173 (K): -0.735 -1.203 ----- -2.355 -4.126 -0.599 RESID 174 (T): 0.764 0.898 ----- -3.793 -4.069 -0.483 RESID 175 (I): -1.743 0.555 ----- -3.706 -5.906 0.354 RESID 176 (F): -1.193 -0.310 ----- -1.929 -3.697 0.041 RESID 177 (V): 2.200 0.043 ----- -3.197 -4.965 0.070 RESID 178 (G): 1.264 ----- ----- -2.113 ----- 0.390 RESID 179 (G): 1.146 ----- ----- -2.054 ----- -0.422 RESID 180 (V): 3.641 -1.244 ----- -0.948 -2.695 -0.984 RESID 181 (P): ----- -0.292 ----- -3.297 ----- ----- RESID 182 (R): 6.883 ----- ----- ----- ----- 0.387 RESID 183 (P): ----- -0.112 ----- -2.823 -3.053 ----- RESID 184 (L): 1.598 -0.782 ----- -1.251 -3.470 -0.338 RESID 185 (R): 5.853 -0.204 ----- ----- ----- 0.004 RESID 186 (A): 3.914 -0.437 ----- 0.195 -2.664 -0.022 RESID 187 (V): -2.059 -0.676 ----- -5.301 -4.160 0.335 RESID 188 (E): 2.046 -0.339 ----- -3.356 -2.671 -2.217 RESID 189 (L): -0.984 -0.279 ----- -2.249 -3.739 -0.059 RESID 190 (A): -1.519 -0.212 ----- -2.217 -2.294 0.244 RESID 191 (M): 0.431 -0.370 ----- -1.899 -3.336 0.450 RESID 192 (I): 3.122 -0.290 ----- -1.897 -1.539 0.875 RESID 193 (M): -1.233 0.121 ----- -2.599 -1.983 -0.123 RESID 194 (D): 4.677 -0.281 ----- -0.468 -1.083 1.116 RESID 195 (R): 0.312 -0.289 ----- -2.240 -3.113 0.421 RESID 196 (L): 2.766 -0.555 ----- -0.961 -3.202 -0.177 RESID 197 (Y): -4.214 0.066 ----- -1.657 0.812 0.475 RESID 198 (G): 3.822 ----- ----- -3.974 ----- -0.024 RESID 199 (G): -7.535 ----- ----- -0.200 ----- -0.378 RESID 200 (V): 4.143 0.151 ----- -1.813 -3.096 0.423 RESID 201 (C): -1.959 0.084 ----- -3.487 -3.534 0.994 RESID 202 (Y): 8.886 0.179 ----- -3.067 -2.436 -0.250 RESID 203 (A): 4.684 0.125 ----- -3.440 -2.326 0.690 RESID 204 (G): 1.371 ----- ----- -3.994 ----- 0.580 RESID 205 (I): 7.883 ----- ----- ----- -5.044 0.794 RESID 206 (D): 11.409 0.194 ----- -5.337 -1.877 -0.197 RESID 207 (T): 2.729 0.603 ----- ----- -0.281 0.404 RESID 208 (D): 4.722 -0.266 ----- -1.433 -5.297 0.796 RESID 210 (E): -2.446 0.043 ----- -3.196 -2.675 -0.308 RESID 211 (L): 8.435 -0.498 ----- -2.849 ----- 2.189 RESID 212 (K): 4.113 -0.018 ----- -3.845 ----- -0.416 RESID 213 (Y): 0.553 ----- ----- ----- ----- -0.143 RESID 215 (K): -0.988 -0.227 ----- -3.239 ----- -0.381 RESID 216 (G): 2.243 ----- ----- -2.632 ----- 0.719 RESID 217 (A): 0.063 1.063 ----- ----- ----- -0.660 RESID 218 (G): 1.846 ----- ----- -1.279 ----- 0.533 RESID 219 (R): 2.379 0.323 ----- -3.702 -2.160 0.512 RESID 220 (V): -0.287 -0.191 ----- -2.736 ----- -0.615 RESID 221 (A): 3.076 0.010 ----- -3.505 -1.235 -0.191 RESID 222 (F): 2.381 0.790 ----- -2.120 1.191 0.086 RESID 223 (S): -5.728 1.354 ----- -4.625 0.783 2.463 RESID 224 (N): -0.124 0.178 ----- -3.867 ----- -1.131 RESID 226 (Q): -1.493 -0.115 ----- -1.304 -3.883 -0.783 RESID 227 (S): 6.275 -0.312 ----- -1.276 -2.119 0.109 RESID 228 (Y): -1.774 -0.926 ----- -2.220 -2.764 -1.320 RESID 229 (I): -0.482 0.108 ----- -2.356 -2.119 1.151 RESID 230 (A): 4.281 -0.161 ----- ----- ----- 0.040 RESID 231 (A): 3.656 -1.535 ----- -2.022 -4.440 -0.193 RESID 232 (I): -5.284 -0.546 ----- -2.100 -4.448 -0.008 RESID 233 (S): 2.387 -0.455 ----- -0.809 -3.619 0.470 RESID 234 (A): 2.322 -0.440 ----- -0.997 -2.450 -0.833 RESID 235 (R): -4.377 -0.322 ----- -0.366 -3.833 -0.979 RESID 236 (F): 4.325 0.679 ----- -3.862 -3.014 0.785 RESID 237 (V): 1.636 -0.146 ----- -2.935 -2.862 0.285 RESID 238 (Q): 4.362 -0.132 ----- -5.198 -3.526 0.263 RESID 239 (L): 5.463 -0.412 ----- -3.511 -6.092 0.797 RESID 240 (Q): 0.152 0.169 ----- -3.810 -3.230 -0.592 RESID 241 (H): -0.596 -0.264 ----- -2.452 -1.347 -0.354 RESID 244 (I): 2.258 -0.303 ----- -3.506 -4.069 0.344 RESID 245 (D): 3.203 -0.127 ----- -2.006 -5.396 -0.274 RESID 246 (K): 6.441 0.221 ----- -6.306 1.569 0.053 RESID 247 (R): 7.250 0.002 ----- -2.564 -0.710 0.537 RESID 248 (V): 3.535 -0.019 ----- -2.449 -4.801 1.120 RESID 249 (E): 2.739 -0.150 ----- -3.209 -4.345 0.188 RESID 250 (V): 2.905 -0.121 ----- -3.946 -3.853 0.415 RESID 251 (K): 1.700 -0.031 ----- -3.344 -2.279 -0.019 RESID 253 (Y): 1.779 -0.163 ----- -2.808 -3.289 0.226 DATA CS_STAT_INFO N RMS: 3.874 ppm Count: 169 Average Difference: -1.712 +/- 3.486 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 164 Average Difference: 0.159 +/- 0.439 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: 2.967 ppm Count: 136 Average Difference: 2.630 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 3.620 ppm Count: 124 Average Difference: 3.128 +/- 1.830 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 169 Average Difference: -0.097 +/- 0.683 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.939 -4.580 RESID 58 (E): N 121.271 121.271 119.233 2.038 RESID 58 (E): H 8.290 8.290 8.618 -0.328 RESID 59 (R): N 123.406 123.406 120.243 3.163 RESID 59 (R): H 8.218 8.218 7.609 0.609 RESID 60 (V): N 124.100 124.100 121.604 2.496 RESID 60 (V): HA 3.993 3.993 4.316 -0.323 RESID 60 (V): CA 58.790 58.790 61.631 -2.841 RESID 60 (V): CB 29.699 29.699 34.302 -4.603 RESID 60 (V): H 8.076 8.076 8.485 -0.409 RESID 61 (E): N 125.900 125.900 126.729 -0.829 RESID 61 (E): HA 4.107 4.107 4.749 -0.642 RESID 61 (E): CA 53.580 53.580 56.213 -2.633 RESID 61 (E): CB 27.290 27.290 30.946 -3.656 RESID 61 (E): H 8.305 8.305 8.678 -0.373 RESID 62 (R): N 123.400 123.400 119.539 3.861 RESID 62 (R): HA 4.225 4.225 4.762 -0.537 RESID 62 (R): CA 52.600 52.600 54.476 -1.876 RESID 62 (R): CB 30.054 30.054 32.006 -1.952 RESID 62 (R): H 8.794 8.794 8.190 0.604 RESID 63 (Y): N 120.324 120.324 117.615 2.709 RESID 63 (Y): HA 5.524 5.524 5.130 0.394 RESID 63 (Y): CA 53.450 53.450 56.300 -2.850 RESID 63 (Y): CB 39.989 39.989 42.125 -2.136 RESID 63 (Y): H 8.714 8.714 8.311 0.403 RESID 64 (S): N 111.734 111.734 115.850 -4.116 RESID 64 (S): H 8.518 8.518 8.750 -0.232 RESID 65 (R): N 126.831 126.831 126.875 -0.044 RESID 65 (R): HA 4.075 4.075 4.321 -0.246 RESID 65 (R): CA 55.910 55.910 57.008 -1.098 RESID 65 (R): H 8.835 8.835 8.892 -0.057 RESID 66 (K): N 121.273 121.273 122.368 -1.095 RESID 66 (K): HA 5.162 5.162 4.609 0.553 RESID 66 (K): CA 51.730 51.730 56.659 -4.929 RESID 66 (K): H 8.170 8.170 7.400 0.770 RESID 67 (V): N 127.500 127.500 126.388 1.112 RESID 67 (V): HA 4.258 4.258 4.778 -0.520 RESID 67 (V): CA 58.100 58.100 61.222 -3.123 RESID 67 (V): CB 33.200 33.200 34.124 -0.924 RESID 67 (V): H 9.276 9.276 9.094 0.182 RESID 68 (F): N 128.235 128.235 129.168 -0.933 RESID 68 (F): CB 37.065 37.065 41.833 -4.768 RESID 68 (F): H 7.362 7.362 8.481 -1.119 RESID 69 (V): N 127.600 127.600 120.575 7.025 RESID 69 (V): HA 5.073 5.073 4.819 0.254 RESID 69 (V): CA 55.842 55.842 60.240 -4.399 RESID 69 (V): CB 30.605 30.605 35.422 -4.817 RESID 69 (V): H 8.008 8.008 7.335 0.673 RESID 70 (G): N 110.749 110.749 109.982 0.767 RESID 70 (G): CA 41.222 41.222 46.124 -4.902 RESID 70 (G): H 8.728 8.728 8.170 0.558 RESID 71 (G): N 109.222 109.222 109.606 -0.384 RESID 71 (G): CA 42.774 42.774 44.844 -2.070 RESID 71 (G): H 7.905 7.905 8.180 -0.275 RESID 72 (L): N 119.900 119.900 122.564 -2.664 RESID 72 (L): HA 3.945 3.945 4.306 -0.361 RESID 72 (L): CA 50.380 50.380 53.384 -3.004 RESID 72 (L): CB 37.845 37.845 40.759 -2.914 RESID 72 (L): H 8.340 8.340 7.251 1.089 RESID 74 (P): HA 4.199 4.199 4.198 0.001 RESID 74 (P): CA 60.806 60.806 63.976 -3.170 RESID 75 (D): N 115.230 115.230 117.135 -1.905 RESID 75 (D): HA 3.923 3.923 4.532 -0.609 RESID 75 (D): CA 49.240 49.240 53.105 -3.865 RESID 75 (D): CB 35.792 35.792 42.367 -6.575 RESID 75 (D): H 8.196 8.196 7.877 0.319 RESID 76 (I): N 119.108 119.108 123.542 -4.434 RESID 76 (I): HA 4.485 4.485 4.203 0.282 RESID 76 (I): CA 57.170 57.170 59.587 -2.417 RESID 76 (I): H 6.844 6.844 7.929 -1.085 RESID 77 (D): N 125.800 125.800 124.412 1.388 RESID 77 (D): HA 4.815 4.815 5.178 -0.363 RESID 77 (D): CA 48.730 48.730 52.301 -3.571 RESID 77 (D): CB 39.543 39.543 44.220 -4.677 RESID 77 (D): H 8.060 8.060 8.138 -0.078 RESID 78 (E): N 118.813 118.813 120.514 -1.701 RESID 78 (E): HA 3.763 3.763 4.249 -0.486 RESID 78 (E): CA 57.470 57.470 59.753 -2.283 RESID 78 (E): CB 27.327 27.327 29.614 -2.287 RESID 78 (E): H 8.575 8.575 9.267 -0.692 RESID 79 (D): N 122.700 122.700 119.468 3.232 RESID 79 (D): HA 4.342 4.342 4.518 -0.176 RESID 79 (D): H 8.460 8.460 8.429 0.031 RESID 80 (E): N 123.900 123.900 120.819 3.081 RESID 80 (E): HA 4.151 4.151 4.158 -0.007 RESID 80 (E): CA 55.570 55.570 58.829 -3.259 RESID 80 (E): CB 26.852 26.852 29.623 -2.771 RESID 80 (E): H 8.473 8.473 7.945 0.528 RESID 81 (I): N 123.203 123.203 118.370 4.833 RESID 81 (I): HA 3.524 3.524 3.879 -0.355 RESID 81 (I): CA 63.642 63.642 63.451 0.191 RESID 81 (I): CB 34.980 34.980 37.596 -2.616 RESID 81 (I): H 8.761 8.761 7.643 1.118 RESID 82 (T): N 116.713 116.713 116.374 0.339 RESID 82 (T): HA 3.575 3.575 4.032 -0.457 RESID 82 (T): CA 65.120 65.120 66.401 -1.281 RESID 82 (T): CB 65.487 65.487 68.575 -3.088 RESID 82 (T): H 8.356 8.356 7.624 0.732 RESID 83 (A): N 122.171 122.171 122.302 -0.131 RESID 83 (A): HA 3.923 3.923 4.247 -0.324 RESID 83 (A): CA 52.224 52.224 53.644 -1.420 RESID 83 (A): CB 15.333 15.333 18.225 -2.892 RESID 83 (A): H 8.202 8.202 7.445 0.757 RESID 84 (S): N 113.950 113.950 115.091 -1.141 RESID 84 (S): HA 4.127 4.127 4.332 -0.205 RESID 84 (S): CA 58.935 58.935 60.608 -1.673 RESID 84 (S): CB 60.477 60.477 63.840 -3.362 RESID 84 (S): H 7.748 7.748 7.602 0.146 RESID 85 (F): N 115.524 115.524 118.488 -2.964 RESID 85 (F): HA 4.812 4.812 4.894 -0.082 RESID 85 (F): CA 56.301 56.301 54.535 1.766 RESID 85 (F): H 7.443 7.443 7.709 -0.266 RESID 86 (R): N 122.590 122.590 121.333 1.257 RESID 86 (R): H 8.087 8.087 7.740 0.347 RESID 87 (R): N 118.400 118.400 117.010 1.390 RESID 87 (R): H 7.807 7.807 8.024 -0.217 RESID 88 (F): N 119.507 119.507 121.526 -2.019 RESID 88 (F): HA 4.457 4.457 4.765 -0.308 RESID 88 (F): CA 56.130 56.130 56.589 -0.459 RESID 88 (F): CB 35.540 35.540 41.265 -5.725 RESID 88 (F): H 7.627 7.627 8.045 -0.418 RESID 89 (G): N 111.571 111.571 111.918 -0.347 RESID 89 (G): H 7.645 7.645 8.711 -1.066 RESID 90 (P): HA 4.228 4.228 4.372 -0.144 RESID 90 (P): CA 60.609 60.609 63.289 -2.680 RESID 90 (P): CB 28.992 28.992 32.550 -3.558 RESID 91 (L): N 121.878 121.878 115.842 6.036 RESID 91 (L): HA 4.968 4.968 4.133 0.835 RESID 91 (L): CA 52.490 52.490 52.652 -0.162 RESID 91 (L): CB 40.648 40.648 44.873 -4.225 RESID 91 (L): H 7.992 7.992 7.767 0.225 RESID 92 (I): N 116.400 116.400 118.497 -2.097 RESID 92 (I): HA 4.288 4.288 4.446 -0.158 RESID 92 (I): CA 56.923 56.923 59.786 -2.863 RESID 92 (I): CB 38.873 38.873 41.459 -2.586 RESID 92 (I): H 7.601 7.601 8.644 -1.043 RESID 93 (V): N 123.826 123.826 122.496 1.330 RESID 93 (V): HA 4.626 4.626 4.613 0.013 RESID 93 (V): H 8.412 8.412 8.058 0.354 RESID 94 (D): N 126.401 126.401 124.508 1.893 RESID 94 (D): HA 4.635 4.635 4.540 0.095 RESID 94 (D): CB 43.133 43.133 44.348 -1.215 RESID 94 (D): H 9.072 9.072 8.566 0.506 RESID 95 (W): N 118.737 118.737 120.991 -2.254 RESID 95 (W): HA 4.782 4.782 5.241 -0.459 RESID 95 (W): H 7.724 7.724 7.994 -0.270 RESID 98 (K): N 124.200 124.200 121.077 3.123 RESID 98 (K): H 7.734 7.734 7.757 -0.023 RESID 100 (E): N 117.500 117.500 119.502 -2.002 RESID 100 (E): H 8.040 8.040 8.631 -0.591 RESID 105 (F): N 118.793 118.793 120.458 -1.665 RESID 105 (F): H 7.483 7.483 7.284 0.199 RESID 108 (K): N 117.810 117.810 118.228 -0.418 RESID 108 (K): H 8.146 8.146 7.389 0.757 RESID 109 (G): N 106.220 106.220 107.729 -1.509 RESID 109 (G): CA 43.230 43.230 45.530 -2.300 RESID 109 (G): H 7.186 7.186 8.147 -0.961 RESID 110 (Y): N 115.198 115.198 119.035 -3.837 RESID 110 (Y): HA 5.310 5.310 4.690 0.620 RESID 110 (Y): CA 51.670 51.670 55.645 -3.975 RESID 110 (Y): CB 38.773 38.773 39.366 -0.593 RESID 110 (Y): H 6.865 6.865 7.200 -0.335 RESID 111 (A): N 120.226 120.226 121.446 -1.220 RESID 111 (A): HA 4.269 4.269 4.830 -0.561 RESID 111 (A): CA 47.309 47.309 51.140 -3.831 RESID 111 (A): CB 19.454 19.454 22.863 -3.409 RESID 111 (A): H 8.583 8.583 8.419 0.164 RESID 112 (F): N 114.600 114.600 118.853 -4.253 RESID 112 (F): H 9.000 9.000 8.334 0.666 RESID 113 (L): N 121.652 121.652 120.152 1.500 RESID 113 (L): HA 4.274 4.274 5.167 -0.893 RESID 113 (L): CA 49.340 49.340 53.959 -4.619 RESID 113 (L): CB 37.780 37.780 46.028 -8.248 RESID 113 (L): H 9.131 9.131 8.617 0.514 RESID 114 (L): N 124.996 124.996 113.644 11.352 RESID 114 (L): HA 4.768 4.768 5.537 -0.769 RESID 114 (L): CA 50.230 50.230 53.382 -3.152 RESID 114 (L): CB 37.780 37.780 45.370 -7.590 RESID 114 (L): H 8.770 8.770 8.986 -0.216 RESID 115 (F): N 125.100 125.100 119.179 5.921 RESID 115 (F): H 8.474 8.474 8.425 0.049 RESID 116 (Q): N 122.313 122.313 120.225 2.088 RESID 116 (Q): HA 3.894 3.894 4.152 -0.258 RESID 116 (Q): H 8.074 8.074 8.420 -0.346 RESID 117 (D): N 117.800 117.800 114.644 3.156 RESID 117 (D): HA 4.948 4.948 4.821 0.127 RESID 117 (D): H 8.815 8.815 8.012 0.803 RESID 118 (E): N 126.573 126.573 121.566 5.007 RESID 118 (E): HA 3.708 3.708 4.361 -0.653 RESID 118 (E): H 9.228 9.228 8.890 0.338 RESID 119 (S): N 116.603 116.603 115.664 0.939 RESID 119 (S): H 8.842 8.842 8.914 -0.072 RESID 120 (S): N 120.418 120.418 117.934 2.484 RESID 120 (S): HA 4.055 4.055 4.334 -0.279 RESID 120 (S): CA 58.870 58.870 60.956 -2.086 RESID 120 (S): CB 60.604 60.604 63.023 -2.419 RESID 120 (S): H 7.585 7.585 7.786 -0.201 RESID 121 (V): N 120.811 120.811 121.820 -1.009 RESID 121 (V): HA 2.784 2.784 3.735 -0.951 RESID 121 (V): CA 63.281 63.281 66.218 -2.937 RESID 121 (V): CB 27.795 27.795 31.718 -3.923 RESID 121 (V): H 7.278 7.278 7.414 -0.136 RESID 122 (Q): N 117.760 117.760 119.707 -1.947 RESID 122 (Q): HA 3.598 3.598 3.976 -0.378 RESID 122 (Q): H 7.085 7.085 7.608 -0.523 RESID 123 (A): N 120.859 120.859 122.119 -1.260 RESID 123 (A): HA 4.038 4.038 4.054 -0.016 RESID 123 (A): H 7.189 7.189 7.423 -0.234 RESID 124 (L): N 121.200 121.200 118.327 2.873 RESID 124 (L): HA 2.632 2.632 3.893 -1.261 RESID 124 (L): CA 54.190 54.190 56.475 -2.285 RESID 124 (L): CB 37.795 37.795 40.918 -3.123 RESID 124 (L): H 7.422 7.422 7.346 0.076 RESID 125 (I): N 121.069 121.069 116.536 4.533 RESID 125 (I): HA 3.353 3.353 3.580 -0.227 RESID 125 (I): CA 62.708 62.708 63.925 -1.217 RESID 125 (I): H 7.998 7.998 7.302 0.696 RESID 126 (D): N 119.629 119.629 119.658 -0.029 RESID 126 (D): HA 4.268 4.268 4.435 -0.167 RESID 126 (D): CA 53.740 53.740 55.244 -1.504 RESID 126 (D): CB 37.669 37.669 41.365 -3.696 RESID 126 (D): H 8.093 8.093 7.483 0.610 RESID 127 (A): N 121.521 121.521 120.889 0.632 RESID 127 (A): HA 4.375 4.375 4.413 -0.038 RESID 127 (A): CA 49.382 49.382 51.743 -2.361 RESID 127 (A): CB 17.572 17.572 17.986 -0.414 RESID 127 (A): H 7.401 7.401 7.556 -0.155 RESID 128 (C): N 117.604 117.604 115.035 2.569 RESID 128 (C): HA 4.513 4.513 4.786 -0.273 RESID 128 (C): CA 58.740 58.740 56.691 2.049 RESID 128 (C): CB 27.155 27.155 30.349 -3.194 RESID 128 (C): H 7.317 7.317 7.137 0.180 RESID 129 (I): N 121.508 121.508 120.815 0.693 RESID 129 (I): HA 4.278 4.278 4.224 0.054 RESID 129 (I): CA 57.170 57.170 62.381 -5.211 RESID 129 (I): CB 37.118 37.118 38.807 -1.689 RESID 129 (I): H 8.959 8.959 8.095 0.864 RESID 130 (E): N 127.148 127.148 121.974 5.174 RESID 130 (E): HA 5.313 5.313 4.739 0.574 RESID 130 (E): CA 51.701 51.701 54.842 -3.141 RESID 130 (E): CB 28.511 28.511 33.185 -4.674 RESID 130 (E): H 8.393 8.393 8.313 0.080 RESID 131 (E): N 127.652 127.652 119.856 7.796 RESID 131 (E): HA 4.456 4.456 4.571 -0.115 RESID 131 (E): CA 53.082 53.082 54.571 -1.489 RESID 131 (E): CB 29.669 29.669 32.168 -2.499 RESID 131 (E): H 9.126 9.126 8.652 0.474 RESID 133 (G): N 104.859 104.859 104.128 0.731 RESID 133 (G): CA 42.577 42.577 45.098 -2.521 RESID 133 (G): H 8.791 8.791 8.316 0.475 RESID 134 (K): N 122.658 122.658 115.751 6.907 RESID 134 (K): HA 4.407 4.407 4.475 -0.068 RESID 134 (K): CA 51.842 51.842 54.739 -2.897 RESID 134 (K): CB 33.345 33.345 33.572 -0.226 RESID 134 (K): H 7.808 7.808 7.171 0.637 RESID 135 (L): N 121.163 121.163 118.963 2.200 RESID 135 (L): H 8.109 8.109 8.176 -0.067 RESID 136 (Y): N 117.663 117.663 116.754 0.909 RESID 136 (Y): HA 5.690 5.690 5.271 0.419 RESID 136 (Y): CA 53.749 53.749 57.121 -3.372 RESID 136 (Y): CB 39.997 39.997 42.890 -2.893 RESID 136 (Y): H 8.893 8.893 8.622 0.271 RESID 137 (L): N 122.600 122.600 121.170 1.430 RESID 137 (L): HA 4.698 4.698 4.798 -0.100 RESID 137 (L): CA 50.890 50.890 52.607 -1.717 RESID 137 (L): CB 43.361 43.361 45.933 -2.572 RESID 137 (L): H 8.672 8.672 8.991 -0.319 RESID 138 (C): N 122.716 122.716 122.162 0.554 RESID 138 (C): HA 4.979 4.979 4.543 0.436 RESID 138 (C): CA 56.767 56.767 57.947 -1.179 RESID 138 (C): CB 25.374 25.374 27.379 -2.005 RESID 138 (C): H 8.351 8.351 8.851 -0.500 RESID 139 (V): N 120.003 120.003 127.161 -7.158 RESID 139 (V): HA 4.358 4.358 4.414 -0.056 RESID 139 (V): CA 57.270 57.270 62.383 -5.113 RESID 139 (V): CB 32.351 32.351 35.880 -3.530 RESID 139 (V): H 8.504 8.504 8.330 0.174 RESID 140 (S): N 117.330 117.330 119.786 -2.456 RESID 140 (S): HA 5.279 5.279 4.814 0.465 RESID 140 (S): CA 54.327 54.327 57.857 -3.530 RESID 140 (S): CB 62.714 62.714 66.455 -3.741 RESID 140 (S): H 8.230 8.230 8.358 -0.128 RESID 141 (S): N 123.696 123.696 114.464 9.232 RESID 141 (S): H 9.237 9.237 8.760 0.477 RESID 142 (P): HA 4.152 4.152 4.494 -0.342 RESID 142 (P): CA 62.677 62.677 62.718 -0.041 RESID 142 (P): CB 29.152 29.152 29.960 -0.808 RESID 143 (T): N 104.358 104.358 110.307 -5.949 RESID 143 (T): H 7.663 7.663 8.143 -0.480 RESID 144 (I): N 125.490 125.490 118.944 6.546 RESID 144 (I): HA 4.176 4.176 4.506 -0.330 RESID 144 (I): CA 57.360 57.360 59.930 -2.570 RESID 144 (I): CB 36.030 36.030 41.115 -5.085 RESID 144 (I): H 7.465 7.465 7.323 0.142 RESID 145 (K): N 125.943 125.943 124.840 1.103 RESID 145 (K): HA 4.402 4.402 4.537 -0.135 RESID 145 (K): CA 51.420 51.420 55.460 -4.040 RESID 145 (K): CB 29.784 29.784 33.980 -4.196 RESID 145 (K): H 8.266 8.266 8.349 -0.083 RESID 146 (D): N 123.335 123.335 122.680 0.655 RESID 146 (D): HA 3.794 3.794 4.183 -0.389 RESID 146 (D): CA 52.220 52.220 55.623 -3.403 RESID 146 (D): CB 36.573 36.573 40.260 -3.687 RESID 146 (D): H 8.676 8.676 8.718 -0.042 RESID 147 (K): N 123.100 123.100 119.214 3.886 RESID 147 (K): H 8.487 8.487 7.636 0.851 RESID 149 (V): N 124.600 124.600 115.129 9.471 RESID 149 (V): HA 4.626 4.626 4.660 -0.034 RESID 149 (V): CB 29.903 29.903 35.178 -5.276 RESID 149 (V): H 9.108 9.108 8.732 0.376 RESID 150 (Q): N 124.500 124.500 123.067 1.433 RESID 150 (Q): CB 26.432 26.432 29.882 -3.450 RESID 150 (Q): H 8.518 8.518 8.688 -0.170 RESID 151 (I): N 128.000 128.000 121.177 6.823 RESID 151 (I): CB 34.305 34.305 41.297 -6.992 RESID 151 (I): H 8.402 8.402 8.209 0.193 RESID 152 (R): N 127.200 127.200 124.450 2.750 RESID 152 (R): HA 5.146 5.146 4.935 0.211 RESID 152 (R): CA 49.680 49.680 54.072 -4.391 RESID 152 (R): CB 29.767 29.767 32.866 -3.099 RESID 152 (R): H 9.351 9.351 8.533 0.818 RESID 153 (P): HA 5.021 5.021 5.666 -0.645 RESID 153 (P): CA 59.003 59.003 61.836 -2.833 RESID 153 (P): CB 30.357 30.357 33.375 -3.018 RESID 154 (W): N 125.145 125.145 120.616 4.529 RESID 154 (W): HA 5.030 5.030 5.020 0.010 RESID 154 (W): CA 53.310 53.310 56.303 -2.993 RESID 154 (W): CB 29.024 29.024 33.342 -4.318 RESID 154 (W): H 10.691 10.691 8.162 2.529 RESID 155 (N): N 129.000 129.000 122.626 6.374 RESID 155 (N): HA 4.451 4.451 4.370 0.081 RESID 155 (N): CA 49.450 49.450 51.200 -1.750 RESID 155 (N): CB 35.636 35.636 37.468 -1.832 RESID 155 (N): H 8.148 8.148 7.321 0.827 RESID 156 (L): N 124.700 124.700 115.890 8.810 RESID 156 (L): HA 4.121 4.121 4.453 -0.332 RESID 156 (L): CA 54.280 54.280 56.619 -2.339 RESID 156 (L): CB 38.090 38.090 40.406 -2.316 RESID 156 (L): H 8.275 8.275 7.587 0.688 RESID 157 (S): N 113.315 113.315 111.618 1.697 RESID 157 (S): HA 4.210 4.210 4.390 -0.180 RESID 157 (S): CA 57.310 57.310 58.723 -1.413 RESID 157 (S): CB 60.121 60.121 63.685 -3.564 RESID 157 (S): H 8.505 8.505 7.638 0.867 RESID 158 (D): N 120.177 120.177 120.591 -0.414 RESID 158 (D): HA 4.830 4.830 4.775 0.055 RESID 158 (D): CA 52.414 52.414 54.103 -1.689 RESID 158 (D): CB 37.319 37.319 42.548 -5.229 RESID 158 (D): H 7.715 7.715 7.753 -0.038 RESID 159 (S): N 112.200 112.200 115.008 -2.808 RESID 159 (S): HA 4.420 4.420 4.369 0.051 RESID 159 (S): CA 57.730 57.730 60.674 -2.944 RESID 159 (S): CB 61.028 61.028 63.412 -2.384 RESID 159 (S): H 7.582 7.582 7.736 -0.154 RESID 160 (D): N 119.564 119.564 119.142 0.422 RESID 160 (D): HA 5.259 5.259 4.976 0.283 RESID 160 (D): CA 51.530 51.530 52.739 -1.209 RESID 160 (D): CB 43.621 43.621 41.464 2.157 RESID 160 (D): H 7.300 7.300 7.559 -0.259 RESID 161 (F): N 121.500 121.500 122.256 -0.756 RESID 161 (F): HA 4.569 4.569 4.632 -0.063 RESID 161 (F): CB 38.575 38.575 41.585 -3.010 RESID 161 (F): H 8.699 8.699 8.847 -0.148 RESID 162 (V): N 129.301 129.301 122.129 7.172 RESID 162 (V): HA 3.832 3.832 4.608 -0.776 RESID 162 (V): CA 58.855 58.855 62.603 -3.748 RESID 162 (V): CB 28.671 28.671 35.031 -6.360 RESID 162 (V): H 8.020 8.020 8.647 -0.627 RESID 163 (M): N 128.410 128.410 124.909 3.501 RESID 163 (M): HA 3.818 3.818 4.666 -0.848 RESID 163 (M): CA 53.767 53.767 55.351 -1.584 RESID 163 (M): CB 31.896 31.896 34.312 -2.416 RESID 163 (M): H 7.214 7.214 9.288 -2.074 RESID 164 (D): N 116.727 116.727 120.268 -3.541 RESID 164 (D): HA 4.582 4.582 4.610 -0.028 RESID 164 (D): CB 38.718 38.718 41.338 -2.620 RESID 164 (D): H 7.721 7.721 7.870 -0.149 RESID 166 (S): N 116.619 116.619 114.222 2.397 RESID 166 (S): HA 4.194 4.194 4.634 -0.440 RESID 166 (S): CA 56.808 56.808 58.511 -1.703 RESID 166 (S): CB 60.731 60.731 64.790 -4.059 RESID 166 (S): H 8.310 8.310 8.312 -0.002 RESID 167 (Q): N 121.164 121.164 121.281 -0.117 RESID 167 (Q): HA 4.612 4.612 4.717 -0.105 RESID 167 (Q): CB 26.455 26.455 29.825 -3.370 RESID 167 (Q): H 6.936 6.936 7.816 -0.880 RESID 168 (P): HA 4.191 4.191 4.606 -0.415 RESID 168 (P): CA 58.869 58.869 62.286 -3.417 RESID 168 (P): CB 28.862 28.862 32.603 -3.741 RESID 169 (L): N 123.552 123.552 120.807 2.745 RESID 169 (L): HA 3.758 3.758 4.330 -0.572 RESID 169 (L): CA 51.798 51.798 55.318 -3.520 RESID 169 (L): CB 37.603 37.603 41.772 -4.169 RESID 169 (L): H 8.168 8.168 8.168 0.000 RESID 170 (D): N 125.918 125.918 124.393 1.525 RESID 170 (D): H 8.414 8.414 8.068 0.346 RESID 171 (P): HA 4.082 4.082 4.472 -0.390 RESID 171 (P): CA 62.190 62.190 64.716 -2.526 RESID 171 (P): CB 29.457 29.457 32.202 -2.745 RESID 172 (R): N 114.928 114.928 115.574 -0.646 RESID 172 (R): HA 4.050 4.050 4.226 -0.176 RESID 172 (R): CA 54.401 54.401 57.905 -3.504 RESID 172 (R): CB 26.160 26.160 30.217 -4.057 RESID 172 (R): H 7.914 7.914 8.364 -0.450 RESID 173 (K): N 117.412 117.412 115.817 1.595 RESID 173 (K): HA 3.282 3.282 4.575 -1.293 RESID 173 (K): CA 52.416 52.416 54.922 -2.506 RESID 173 (K): CB 30.367 30.367 33.002 -2.635 RESID 173 (K): H 7.401 7.401 7.886 -0.485 RESID 174 (T): N 116.695 116.695 117.198 -0.503 RESID 174 (T): HA 5.483 5.483 4.319 1.164 RESID 174 (T): CA 58.529 58.529 64.108 -5.579 RESID 174 (T): CB 66.690 66.690 69.780 -3.090 RESID 174 (T): H 6.913 6.913 7.234 -0.321 RESID 175 (I): N 119.419 119.419 122.414 -2.995 RESID 175 (I): HA 5.138 5.138 4.689 0.449 RESID 175 (I): CA 56.590 56.590 60.241 -3.651 RESID 175 (I): CB 36.499 36.499 42.714 -6.215 RESID 175 (I): H 9.448 9.448 9.125 0.323 RESID 176 (F): N 124.147 124.147 124.926 -0.779 RESID 176 (F): HA 4.932 4.932 5.069 -0.137 RESID 176 (F): CA 53.947 53.947 56.052 -2.105 RESID 176 (F): CB 39.305 39.305 43.273 -3.968 RESID 176 (F): H 9.429 9.429 9.445 -0.016 RESID 177 (V): N 126.730 126.730 124.325 2.405 RESID 177 (V): HA 4.809 4.809 4.671 0.138 RESID 177 (V): CA 56.758 56.758 59.994 -3.236 RESID 177 (V): CB 29.783 29.783 34.753 -4.970 RESID 177 (V): H 8.108 8.108 7.912 0.196 RESID 178 (G): N 114.008 114.008 111.493 2.515 RESID 178 (G): CA 41.570 41.570 43.291 -1.722 RESID 178 (G): H 9.031 9.031 8.537 0.494 RESID 179 (G): N 111.427 111.427 112.243 -0.816 RESID 179 (G): CA 43.020 43.020 45.018 -1.998 RESID 179 (G): H 8.126 8.126 8.241 -0.115 RESID 180 (V): N 120.317 120.317 118.886 1.431 RESID 180 (V): HA 3.313 3.313 4.518 -1.205 RESID 180 (V): CA 57.720 57.720 59.297 -1.577 RESID 180 (V): CB 29.608 29.608 32.306 -2.698 RESID 180 (V): H 6.852 6.852 7.741 -0.889 RESID 181 (P): HA 4.234 4.234 4.526 -0.292 RESID 181 (P): CA 59.748 59.748 63.039 -3.292 RESID 182 (R): N 124.337 124.337 115.699 8.638 RESID 182 (R): H 8.691 8.691 8.352 0.339 RESID 183 (P): HA 4.396 4.396 4.585 -0.189 RESID 183 (P): CA 60.670 60.670 63.417 -2.747 RESID 183 (P): CB 28.825 28.825 31.239 -2.414 RESID 184 (L): N 121.200 121.200 119.289 1.911 RESID 184 (L): HA 3.862 3.862 4.848 -0.986 RESID 184 (L): CA 53.230 53.230 53.546 -0.316 RESID 184 (L): CB 40.411 40.411 44.229 -3.818 RESID 184 (L): H 7.450 7.450 7.866 -0.416 RESID 185 (R): N 124.000 124.000 120.678 3.322 RESID 185 (R): HA 4.464 4.464 4.554 -0.090 RESID 185 (R): H 8.376 8.376 8.448 -0.072 RESID 186 (A): N 125.906 125.906 122.593 3.313 RESID 186 (A): HA 3.541 3.541 4.072 -0.531 RESID 186 (A): CA 54.006 54.006 53.539 0.466 RESID 186 (A): CB 14.801 14.801 17.761 -2.960 RESID 186 (A): H 8.547 8.547 9.028 -0.481 RESID 187 (V): N 116.224 116.224 120.421 -4.197 RESID 187 (V): HA 2.954 2.954 3.594 -0.640 RESID 187 (V): CA 60.592 60.592 65.947 -5.355 RESID 187 (V): CB 27.573 27.573 31.514 -3.941 RESID 187 (V): H 8.699 8.699 8.064 0.635 RESID 188 (E): N 120.948 120.948 118.366 2.582 RESID 188 (E): HA 3.587 3.587 3.742 -0.155 RESID 188 (E): CA 55.458 55.458 58.647 -3.189 RESID 188 (E): CB 26.318 26.318 29.066 -2.748 RESID 188 (E): H 6.125 6.125 7.760 -1.635 RESID 189 (L): N 119.955 119.955 121.227 -1.272 RESID 189 (L): HA 3.699 3.699 3.961 -0.262 RESID 189 (L): CA 54.909 54.909 57.201 -2.292 RESID 189 (L): CB 38.017 38.017 41.848 -3.831 RESID 189 (L): H 7.536 7.536 7.322 0.214 RESID 190 (A): N 118.791 118.791 120.526 -1.735 RESID 190 (A): HA 3.565 3.565 3.850 -0.285 RESID 190 (A): CA 52.506 52.506 54.631 -2.125 RESID 190 (A): CB 15.577 15.577 18.671 -3.094 RESID 190 (A): H 8.121 8.121 7.720 0.401 RESID 191 (M): N 116.393 116.393 115.962 0.431 RESID 191 (M): HA 3.875 3.875 4.237 -0.362 RESID 191 (M): CA 55.763 55.763 57.628 -1.865 RESID 191 (M): CB 29.141 29.141 32.482 -3.341 RESID 191 (M): H 7.827 7.827 7.461 0.366 RESID 192 (I): N 121.222 121.222 117.360 3.862 RESID 192 (I): HA 3.548 3.548 3.655 -0.107 RESID 192 (I): CA 62.245 62.245 64.077 -1.832 RESID 192 (I): CB 36.148 36.148 37.623 -1.474 RESID 192 (I): H 8.189 8.189 7.223 0.966 RESID 193 (M): N 116.171 116.171 116.687 -0.516 RESID 193 (M): HA 4.331 4.331 4.187 0.144 RESID 193 (M): CA 54.085 54.085 55.505 -1.420 RESID 193 (M): CB 28.849 28.849 30.821 -1.972 RESID 193 (M): H 7.632 7.632 7.514 0.118 RESID 194 (D): N 122.971 122.971 117.291 5.680 RESID 194 (D): HA 4.231 4.231 4.545 -0.314 RESID 194 (D): CA 55.322 55.322 54.479 0.843 RESID 194 (D): CB 40.060 40.060 41.371 -1.312 RESID 194 (D): H 8.802 8.802 7.609 1.193 RESID 195 (R): N 119.387 119.387 119.172 0.215 RESID 195 (R): HA 3.933 3.933 4.275 -0.342 RESID 195 (R): CA 55.770 55.770 56.975 -1.205 RESID 195 (R): CB 27.078 27.078 29.991 -2.913 RESID 195 (R): H 7.796 7.796 7.650 0.146 RESID 196 (L): N 118.014 118.014 119.010 -0.996 RESID 196 (L): HA 3.764 3.764 4.508 -0.744 RESID 196 (L): CA 54.450 54.450 55.046 -0.596 RESID 196 (L): CB 39.829 39.829 42.245 -2.416 RESID 196 (L): H 7.176 7.176 7.528 -0.352 RESID 197 (Y): N 115.117 115.117 115.449 -0.332 RESID 197 (Y): HA 4.784 4.784 5.007 -0.223 RESID 197 (Y): CA 55.120 55.120 56.578 -1.458 RESID 197 (Y): CB 39.360 39.360 39.709 -0.349 RESID 197 (Y): H 7.941 7.941 7.253 0.688 RESID 198 (G): N 111.692 111.692 110.241 1.451 RESID 198 (G): CA 41.330 41.330 45.602 -4.272 RESID 198 (G): H 8.070 8.070 8.463 -0.393 RESID 199 (G): N 100.236 100.236 105.313 -5.077 RESID 199 (G): CA 44.419 44.419 44.413 0.006 RESID 199 (G): H 7.755 7.755 7.458 0.297 RESID 200 (V): N 122.179 122.179 118.545 3.634 RESID 200 (V): HA 3.694 3.694 4.082 -0.388 RESID 200 (V): CA 61.621 61.621 60.738 0.883 RESID 200 (V): CB 29.141 29.141 34.218 -5.077 RESID 200 (V): H 8.087 8.087 8.022 0.065 RESID 201 (C): N 121.071 121.071 123.423 -2.352 RESID 201 (C): HA 4.943 4.943 4.854 0.089 RESID 201 (C): CA 53.821 53.821 58.670 -4.849 RESID 201 (C): CB 26.777 26.777 31.587 -4.810 RESID 201 (C): H 9.177 9.177 8.499 0.678 RESID 202 (Y): N 127.927 127.927 120.743 7.184 RESID 202 (Y): HA 5.190 5.190 4.934 0.256 RESID 202 (Y): CA 54.430 54.430 57.177 -2.747 RESID 202 (Y): CB 39.657 39.657 41.413 -1.756 RESID 202 (Y): H 7.748 7.748 7.957 -0.209 RESID 203 (A): N 128.633 128.633 126.341 2.292 RESID 203 (A): HA 4.668 4.668 5.062 -0.394 RESID 203 (A): CA 47.838 47.838 50.578 -2.740 RESID 203 (A): CB 20.030 20.030 22.521 -2.491 RESID 203 (A): H 8.135 8.135 7.770 0.365 RESID 204 (G): N 107.366 107.366 105.480 1.886 RESID 204 (G): CA 41.300 41.300 45.642 -4.342 RESID 204 (G): H 8.798 8.798 8.141 0.657 RESID 205 (I): N 122.700 122.700 119.503 3.197 RESID 205 (I): CB 36.207 36.207 39.250 -3.043 RESID 205 (I): H 8.882 8.882 8.237 0.645 RESID 206 (D): N 129.550 129.550 125.658 3.892 RESID 206 (D): HA 4.524 4.524 4.605 -0.081 RESID 206 (D): CA 51.810 51.810 54.463 -2.653 RESID 206 (D): CB 37.485 37.485 42.690 -5.205 RESID 206 (D): H 8.765 8.765 8.491 0.274 RESID 207 (T): N 113.305 113.305 114.090 -0.785 RESID 207 (T): HA 4.678 4.678 4.630 0.048 RESID 207 (T): CB 69.251 69.251 71.942 -2.691 RESID 207 (T): H 8.111 8.111 8.185 -0.074 RESID 208 (D): N 123.334 123.334 121.958 1.376 RESID 208 (D): HA 4.710 4.710 5.014 -0.304 RESID 208 (D): CA 49.620 49.620 51.683 -2.063 RESID 208 (D): CB 39.160 39.160 42.999 -3.840 RESID 208 (D): H 8.576 8.576 8.763 -0.187 RESID 210 (E): N 118.451 118.451 119.689 -1.238 RESID 210 (E): HA 4.204 4.204 4.194 0.010 RESID 210 (E): CA 55.334 55.334 58.490 -3.156 RESID 210 (E): CB 27.248 27.248 30.399 -3.151 RESID 210 (E): H 7.798 7.798 8.455 -0.657 RESID 211 (L): N 119.247 119.247 110.948 8.299 RESID 211 (L): HA 4.332 4.332 4.887 -0.555 RESID 211 (L): CA 51.248 51.248 54.314 -3.066 RESID 211 (L): H 9.677 9.677 7.521 2.156 RESID 212 (K): N 120.800 120.800 119.612 1.188 RESID 212 (K): HA 4.019 4.019 4.023 -0.004 RESID 212 (K): CA 53.652 53.652 57.352 -3.700 RESID 212 (K): H 8.105 8.105 8.543 -0.438 RESID 213 (Y): N 118.900 118.900 118.741 0.159 RESID 213 (Y): H 7.305 7.305 7.522 -0.217 RESID 215 (K): N 119.800 119.800 122.926 -3.126 RESID 215 (K): HA 4.299 4.299 4.521 -0.222 RESID 215 (K): CA 52.560 52.560 54.648 -2.088 RESID 215 (K): H 8.364 8.364 8.177 0.187 RESID 216 (G): N 109.618 109.618 107.815 1.803 RESID 216 (G): CA 42.820 42.820 45.215 -2.395 RESID 216 (G): H 8.190 8.190 8.631 -0.441 RESID 217 (A): N 121.816 121.816 120.534 1.282 RESID 217 (A): HA 4.922 4.922 4.765 0.157 RESID 217 (A): H 7.476 7.476 7.401 0.075 RESID 218 (G): N 107.137 107.137 105.565 1.572 RESID 218 (G): CA 42.437 42.437 45.125 -2.688 RESID 218 (G): H 8.489 8.489 8.089 0.400 RESID 219 (R): N 119.609 119.609 118.403 1.206 RESID 219 (R): HA 5.478 5.478 5.016 0.462 RESID 219 (R): CA 51.409 51.409 54.314 -2.905 RESID 219 (R): CB 32.440 32.440 33.675 -1.235 RESID 219 (R): H 9.024 9.024 8.762 0.262 RESID 220 (V): N 119.200 119.200 119.326 -0.126 RESID 220 (V): HA 4.502 4.502 4.997 -0.495 RESID 220 (V): CA 57.918 57.918 59.663 -1.745 RESID 220 (V): H 8.156 8.156 8.757 -0.601 RESID 221 (A): N 130.527 130.527 126.247 4.280 RESID 221 (A): HA 5.161 5.161 5.453 -0.292 RESID 221 (A): CA 47.750 47.750 50.681 -2.931 RESID 221 (A): CB 19.901 19.901 21.526 -1.625 RESID 221 (A): H 9.078 9.078 9.059 0.019 RESID 222 (F): N 121.051 121.051 118.411 2.640 RESID 222 (F): HA 5.479 5.479 4.845 0.634 RESID 222 (F): CA 53.880 53.880 57.060 -3.180 RESID 222 (F): CB 40.178 40.178 41.268 -1.090 RESID 222 (F): H 8.490 8.490 7.922 0.568 RESID 223 (S): N 114.321 114.321 113.487 0.834 RESID 223 (S): HA 4.476 4.476 3.421 1.055 RESID 223 (S): CA 54.827 54.827 57.632 -2.805 RESID 223 (S): CB 61.726 61.726 64.209 -2.483 RESID 223 (S): H 10.068 10.068 8.692 1.376 RESID 224 (N): N 117.366 117.366 121.825 -4.459 RESID 224 (N): HA 4.953 4.953 4.736 0.217 RESID 224 (N): CA 49.240 49.240 52.864 -3.624 RESID 224 (N): H 7.305 7.305 8.554 -1.249 RESID 226 (Q): N 119.965 119.965 120.709 -0.744 RESID 226 (Q): HA 3.862 3.862 4.157 -0.295 RESID 226 (Q): CA 57.061 57.061 58.419 -1.358 RESID 226 (Q): CB 24.752 24.752 28.203 -3.451 RESID 226 (Q): H 8.208 8.208 8.793 -0.585 RESID 227 (S): N 120.310 120.310 115.928 4.382 RESID 227 (S): HA 3.903 3.903 4.290 -0.387 RESID 227 (S): CA 60.013 60.013 61.281 -1.268 RESID 227 (S): CB 60.731 60.731 63.361 -2.630 RESID 227 (S): H 8.440 8.440 8.001 0.439 RESID 228 (Y): N 119.894 119.894 122.757 -2.863 RESID 228 (Y): HA 2.977 2.977 4.376 -1.399 RESID 228 (Y): CA 57.780 57.780 60.979 -3.199 RESID 228 (Y): CB 35.028 35.028 38.390 -3.362 RESID 228 (Y): H 6.301 6.301 7.866 -1.565 RESID 229 (I): N 118.643 118.643 119.575 -0.932 RESID 229 (I): HA 3.204 3.204 3.294 -0.090 RESID 229 (I): CA 59.746 59.746 62.163 -2.417 RESID 229 (I): CB 33.988 33.988 36.288 -2.300 RESID 229 (I): H 8.218 8.218 7.457 0.761 RESID 230 (A): N 125.700 125.700 121.759 3.941 RESID 230 (A): HA 3.739 3.739 4.072 -0.333 RESID 230 (A): H 7.749 7.749 7.958 -0.209 RESID 231 (A): N 121.943 121.943 119.046 2.897 RESID 231 (A): HA 2.786 2.786 4.562 -1.776 RESID 231 (A): CA 51.540 51.540 53.675 -2.135 RESID 231 (A): CB 15.400 15.400 19.919 -4.519 RESID 231 (A): H 6.989 6.989 7.348 -0.359 RESID 232 (I): N 111.341 111.341 116.732 -5.391 RESID 232 (I): HA 3.501 3.501 4.030 -0.529 RESID 232 (I): CA 59.987 59.987 62.187 -2.200 RESID 232 (I): CB 34.285 34.285 38.477 -4.192 RESID 232 (I): H 7.514 7.514 7.688 -0.174 RESID 233 (S): N 117.067 117.067 115.757 1.310 RESID 233 (S): HA 4.007 4.007 4.420 -0.413 RESID 233 (S): CA 57.955 57.955 59.783 -1.828 RESID 233 (S): CB 60.090 60.090 63.155 -3.065 RESID 233 (S): H 7.786 7.786 7.502 0.284 RESID 234 (A): N 125.212 125.212 123.093 2.119 RESID 234 (A): HA 4.218 4.218 4.507 -0.289 RESID 234 (A): CA 50.332 50.332 51.431 -1.099 RESID 234 (A): CB 16.181 16.181 17.373 -1.192 RESID 234 (A): H 7.058 7.058 8.014 -0.957 RESID 235 (R): N 115.145 115.145 118.419 -3.274 RESID 235 (R): HA 3.657 3.657 4.150 -0.493 RESID 235 (R): CA 57.898 57.898 57.199 0.699 RESID 235 (R): CB 26.803 26.803 30.261 -3.458 RESID 235 (R): H 7.294 7.294 7.452 -0.158 RESID 236 (F): N 117.855 117.855 116.424 1.431 RESID 236 (F): HA 5.560 5.560 5.293 0.267 RESID 236 (F): CA 53.134 53.134 57.340 -4.206 RESID 236 (F): CB 38.926 38.926 41.816 -2.890 RESID 236 (F): H 8.324 8.324 7.646 0.678 RESID 237 (V): N 121.353 121.353 123.203 -1.850 RESID 237 (V): HA 4.219 4.219 4.408 -0.189 RESID 237 (V): CA 57.420 57.420 60.664 -3.244 RESID 237 (V): CB 32.989 32.989 35.423 -2.434 RESID 237 (V): H 8.651 8.651 8.488 0.163 RESID 238 (Q): N 127.520 127.520 121.947 5.573 RESID 238 (Q): HA 4.313 4.313 4.271 0.042 RESID 238 (Q): CA 51.860 51.860 57.049 -5.189 RESID 238 (Q): CB 25.171 25.171 29.204 -4.033 RESID 238 (Q): H 8.521 8.521 8.494 0.027 RESID 239 (L): N 129.257 129.257 124.126 5.131 RESID 239 (L): HA 4.196 4.196 4.590 -0.394 RESID 239 (L): CA 51.580 51.580 54.732 -3.152 RESID 239 (L): CB 39.241 39.241 45.151 -5.910 RESID 239 (L): H 8.990 8.990 8.684 0.306 RESID 240 (Q): N 123.621 123.621 125.423 -1.802 RESID 240 (Q): HA 5.048 5.048 4.910 0.138 RESID 240 (Q): CA 51.548 51.548 54.775 -3.227 RESID 240 (Q): CB 27.620 27.620 31.425 -3.805 RESID 240 (Q): H 7.821 7.821 8.486 -0.665 RESID 241 (H): N 125.123 125.123 124.421 0.702 RESID 241 (H): HA 4.385 4.385 4.773 -0.388 RESID 241 (H): CA 53.950 53.950 55.898 -1.948 RESID 241 (H): CB 29.706 29.706 33.800 -4.093 RESID 241 (H): H 8.327 8.327 8.931 -0.604 RESID 244 (I): N 122.800 122.800 118.437 4.363 RESID 244 (I): HA 3.813 3.813 4.346 -0.533 RESID 244 (I): CA 58.200 58.200 60.435 -2.235 RESID 244 (I): CB 35.039 35.039 41.765 -6.726 RESID 244 (I): H 8.075 8.075 7.410 0.665 RESID 245 (D): N 129.002 129.002 122.302 6.700 RESID 245 (D): HA 5.132 5.132 4.900 0.232 RESID 245 (D): CA 50.628 50.628 54.340 -3.712 RESID 245 (D): CB 38.310 38.310 44.187 -5.877 RESID 245 (D): H 8.231 8.231 8.874 -0.643 RESID 246 (K): N 125.106 125.106 118.857 6.249 RESID 246 (K): HA 4.475 4.475 4.405 0.070 RESID 246 (K): CA 51.812 51.812 55.521 -3.709 RESID 246 (K): CB 33.996 33.996 33.607 0.389 RESID 246 (K): H 8.498 8.498 7.481 1.017 RESID 247 (R): N 128.309 128.309 120.433 7.876 RESID 247 (R): HA 4.716 4.716 4.169 0.547 RESID 247 (R): CA 53.080 53.080 56.862 -3.782 RESID 247 (R): CB 28.187 28.187 29.565 -1.378 RESID 247 (R): H 8.446 8.446 8.616 -0.170 RESID 248 (V): N 121.880 121.880 117.265 4.615 RESID 248 (V): HA 4.810 4.810 4.918 -0.108 RESID 248 (V): CA 56.320 56.320 59.914 -3.594 RESID 248 (V): CB 30.494 30.494 35.815 -5.321 RESID 248 (V): H 9.013 9.013 8.221 0.792 RESID 249 (E): N 122.036 122.036 121.518 0.518 RESID 249 (E): HA 4.421 4.421 4.879 -0.458 RESID 249 (E): CA 51.500 51.500 55.028 -3.528 RESID 249 (E): CB 29.500 29.500 34.096 -4.596 RESID 249 (E): H 8.071 8.071 8.041 0.030 RESID 250 (V): N 124.823 124.823 122.655 2.168 RESID 250 (V): HA 5.013 5.013 4.979 0.034 RESID 250 (V): CA 57.420 57.420 61.649 -4.229 RESID 250 (V): CB 31.083 31.083 34.561 -3.478 RESID 250 (V): H 8.864 8.864 8.433 0.431 RESID 251 (K): N 124.108 124.108 125.145 -1.037 RESID 251 (K): HA 4.856 4.856 4.997 -0.141 RESID 251 (K): CA 50.475 50.475 53.269 -2.794 RESID 251 (K): CB 31.807 31.807 34.829 -3.022 RESID 251 (K): H 8.793 8.793 8.656 0.137 RESID 253 (Y): N 125.100 125.100 122.553 2.547 RESID 253 (Y): HA 4.292 4.292 4.468 -0.176 RESID 253 (Y): CA 56.520 56.520 58.642 -2.122 RESID 253 (Y): CB 36.872 36.872 39.842 -2.970 RESID 253 (Y): H 8.458 8.458 8.407 0.051 N HA C CA CB H RESID 58 (E): 2.038 ----- ----- ----- ----- -0.328 RESID 59 (R): 3.163 ----- ----- ----- ----- 0.609 RESID 60 (V): 2.496 -0.323 ----- -2.841 -4.603 -0.409 RESID 61 (E): -0.829 -0.642 ----- -2.633 -3.656 -0.373 RESID 62 (R): 3.861 -0.537 ----- -1.876 -1.952 0.604 RESID 63 (Y): 2.709 0.394 ----- -2.850 -2.136 0.403 RESID 64 (S): -4.116 ----- ----- ----- ----- -0.232 RESID 65 (R): -0.044 -0.246 ----- -1.098 ----- -0.057 RESID 66 (K): -1.095 0.553 ----- -4.929 ----- 0.770 RESID 67 (V): 1.112 -0.520 ----- -3.123 -0.924 0.182 RESID 68 (F): -0.933 ----- ----- ----- -4.768 -1.119 RESID 69 (V): 7.025 0.254 ----- -4.399 -4.817 0.673 RESID 70 (G): 0.767 ----- ----- -4.902 ----- 0.558 RESID 71 (G): -0.384 ----- ----- -2.070 ----- -0.275 RESID 72 (L): -2.664 -0.361 ----- -3.004 -2.914 1.089 RESID 74 (P): ----- 0.001 ----- -3.170 ----- ----- RESID 75 (D): -1.905 -0.609 ----- -3.865 -6.575 0.319 RESID 76 (I): -4.434 0.282 ----- -2.417 ----- -1.085 RESID 77 (D): 1.388 -0.363 ----- -3.571 -4.677 -0.078 RESID 78 (E): -1.701 -0.486 ----- -2.283 -2.287 -0.692 RESID 79 (D): 3.232 -0.176 ----- ----- ----- 0.031 RESID 80 (E): 3.081 -0.007 ----- -3.259 -2.771 0.528 RESID 81 (I): 4.833 -0.355 ----- 0.191 -2.616 1.118 RESID 82 (T): 0.339 -0.457 ----- -1.281 -3.088 0.732 RESID 83 (A): -0.131 -0.324 ----- -1.420 -2.892 0.757 RESID 84 (S): -1.141 -0.205 ----- -1.673 -3.362 0.146 RESID 85 (F): -2.964 -0.082 ----- 1.766 ----- -0.266 RESID 86 (R): 1.257 ----- ----- ----- ----- 0.347 RESID 87 (R): 1.390 ----- ----- ----- ----- -0.217 RESID 88 (F): -2.019 -0.308 ----- -0.459 -5.725 -0.418 RESID 89 (G): -0.347 ----- ----- ----- ----- -1.066 RESID 90 (P): ----- -0.144 ----- -2.680 -3.558 ----- RESID 91 (L): 6.036 0.835 ----- -0.162 -4.225 0.225 RESID 92 (I): -2.097 -0.158 ----- -2.863 -2.586 -1.043 RESID 93 (V): 1.330 0.013 ----- ----- ----- 0.354 RESID 94 (D): 1.893 0.095 ----- ----- -1.215 0.506 RESID 95 (W): -2.254 -0.459 ----- ----- ----- -0.270 RESID 98 (K): 3.123 ----- ----- ----- ----- -0.023 RESID 100 (E): -2.002 ----- ----- ----- ----- -0.591 RESID 105 (F): -1.665 ----- ----- ----- ----- 0.199 RESID 108 (K): -0.418 ----- ----- ----- ----- 0.757 RESID 109 (G): -1.509 ----- ----- -2.300 ----- -0.961 RESID 110 (Y): -3.837 0.620 ----- -3.975 -0.593 -0.335 RESID 111 (A): -1.220 -0.561 ----- -3.831 -3.409 0.164 RESID 112 (F): -4.253 ----- ----- ----- ----- 0.666 RESID 113 (L): 1.500 -0.893 ----- -4.619 -8.248 0.514 RESID 114 (L): 11.352 -0.769 ----- -3.152 -7.590 -0.216 RESID 115 (F): 5.921 ----- ----- ----- ----- 0.049 RESID 116 (Q): 2.088 -0.258 ----- ----- ----- -0.346 RESID 117 (D): 3.156 0.127 ----- ----- ----- 0.803 RESID 118 (E): 5.007 -0.653 ----- ----- ----- 0.338 RESID 119 (S): 0.939 ----- ----- ----- ----- -0.072 RESID 120 (S): 2.484 -0.279 ----- -2.086 -2.419 -0.201 RESID 121 (V): -1.009 -0.951 ----- -2.937 -3.923 -0.136 RESID 122 (Q): -1.947 -0.378 ----- ----- ----- -0.523 RESID 123 (A): -1.260 -0.016 ----- ----- ----- -0.234 RESID 124 (L): 2.873 -1.261 ----- -2.285 -3.123 0.076 RESID 125 (I): 4.533 -0.227 ----- -1.217 ----- 0.696 RESID 126 (D): -0.029 -0.167 ----- -1.504 -3.696 0.610 RESID 127 (A): 0.632 -0.038 ----- -2.361 -0.414 -0.155 RESID 128 (C): 2.569 -0.273 ----- 2.049 -3.194 0.180 RESID 129 (I): 0.693 0.054 ----- -5.211 -1.689 0.864 RESID 130 (E): 5.174 0.574 ----- -3.141 -4.674 0.080 RESID 131 (E): 7.796 -0.115 ----- -1.489 -2.499 0.474 RESID 133 (G): 0.731 ----- ----- -2.521 ----- 0.475 RESID 134 (K): 6.907 -0.068 ----- -2.897 -0.226 0.637 RESID 135 (L): 2.200 ----- ----- ----- ----- -0.067 RESID 136 (Y): 0.909 0.419 ----- -3.372 -2.893 0.271 RESID 137 (L): 1.430 -0.100 ----- -1.717 -2.572 -0.319 RESID 138 (C): 0.554 0.436 ----- -1.179 -2.005 -0.500 RESID 139 (V): -7.158 -0.056 ----- -5.113 -3.530 0.174 RESID 140 (S): -2.456 0.465 ----- -3.530 -3.741 -0.128 RESID 141 (S): 9.232 ----- ----- ----- ----- 0.477 RESID 142 (P): ----- -0.342 ----- -0.041 -0.808 ----- RESID 143 (T): -5.949 ----- ----- ----- ----- -0.480 RESID 144 (I): 6.546 -0.330 ----- -2.570 -5.085 0.142 RESID 145 (K): 1.103 -0.135 ----- -4.040 -4.196 -0.083 RESID 146 (D): 0.655 -0.389 ----- -3.403 -3.687 -0.042 RESID 147 (K): 3.886 ----- ----- ----- ----- 0.851 RESID 149 (V): 9.471 -0.034 ----- ----- -5.276 0.376 RESID 150 (Q): 1.433 ----- ----- ----- -3.450 -0.170 RESID 151 (I): 6.823 ----- ----- ----- -6.992 0.193 RESID 152 (R): 2.750 0.211 ----- -4.391 -3.099 0.818 RESID 153 (P): ----- -0.645 ----- -2.833 -3.018 ----- RESID 154 (W): 4.529 0.010 ----- -2.993 -4.318 2.529 RESID 155 (N): 6.374 0.081 ----- -1.750 -1.832 0.827 RESID 156 (L): 8.810 -0.332 ----- -2.339 -2.316 0.688 RESID 157 (S): 1.697 -0.180 ----- -1.413 -3.564 0.867 RESID 158 (D): -0.414 0.055 ----- -1.689 -5.229 -0.038 RESID 159 (S): -2.808 0.051 ----- -2.944 -2.384 -0.154 RESID 160 (D): 0.422 0.283 ----- -1.209 2.157 -0.259 RESID 161 (F): -0.756 -0.063 ----- ----- -3.010 -0.148 RESID 162 (V): 7.172 -0.776 ----- -3.748 -6.360 -0.627 RESID 163 (M): 3.501 -0.848 ----- -1.584 -2.416 -2.074 RESID 164 (D): -3.541 -0.028 ----- ----- -2.620 -0.149 RESID 166 (S): 2.397 -0.440 ----- -1.703 -4.059 -0.002 RESID 167 (Q): -0.117 -0.105 ----- ----- -3.370 -0.880 RESID 168 (P): ----- -0.415 ----- -3.417 -3.741 ----- RESID 169 (L): 2.745 -0.572 ----- -3.520 -4.169 0.000 RESID 170 (D): 1.525 ----- ----- ----- ----- 0.346 RESID 171 (P): ----- -0.390 ----- -2.526 -2.745 ----- RESID 172 (R): -0.646 -0.176 ----- -3.504 -4.057 -0.450 RESID 173 (K): 1.595 -1.293 ----- -2.506 -2.635 -0.485 RESID 174 (T): -0.503 1.164 ----- -5.579 -3.090 -0.321 RESID 175 (I): -2.995 0.449 ----- -3.651 -6.215 0.323 RESID 176 (F): -0.779 -0.137 ----- -2.105 -3.968 -0.016 RESID 177 (V): 2.405 0.138 ----- -3.236 -4.970 0.196 RESID 178 (G): 2.515 ----- ----- -1.722 ----- 0.494 RESID 179 (G): -0.816 ----- ----- -1.998 ----- -0.115 RESID 180 (V): 1.431 -1.205 ----- -1.577 -2.698 -0.889 RESID 181 (P): ----- -0.292 ----- -3.292 ----- ----- RESID 182 (R): 8.638 ----- ----- ----- ----- 0.339 RESID 183 (P): ----- -0.189 ----- -2.747 -2.414 ----- RESID 184 (L): 1.911 -0.986 ----- -0.316 -3.818 -0.416 RESID 185 (R): 3.322 -0.090 ----- ----- ----- -0.072 RESID 186 (A): 3.313 -0.531 ----- 0.466 -2.960 -0.481 RESID 187 (V): -4.197 -0.640 ----- -5.355 -3.941 0.635 RESID 188 (E): 2.582 -0.155 ----- -3.189 -2.748 -1.635 RESID 189 (L): -1.272 -0.262 ----- -2.292 -3.831 0.214 RESID 190 (A): -1.735 -0.285 ----- -2.125 -3.094 0.401 RESID 191 (M): 0.431 -0.362 ----- -1.865 -3.341 0.366 RESID 192 (I): 3.862 -0.107 ----- -1.832 -1.474 0.966 RESID 193 (M): -0.516 0.144 ----- -1.420 -1.972 0.118 RESID 194 (D): 5.680 -0.314 ----- 0.843 -1.312 1.193 RESID 195 (R): 0.215 -0.342 ----- -1.205 -2.913 0.146 RESID 196 (L): -0.996 -0.744 ----- -0.596 -2.416 -0.352 RESID 197 (Y): -0.332 -0.223 ----- -1.458 -0.349 0.688 RESID 198 (G): 1.451 ----- ----- -4.272 ----- -0.393 RESID 199 (G): -5.077 ----- ----- 0.006 ----- 0.297 RESID 200 (V): 3.634 -0.388 ----- 0.883 -5.077 0.065 RESID 201 (C): -2.352 0.089 ----- -4.849 -4.810 0.678 RESID 202 (Y): 7.184 0.256 ----- -2.747 -1.756 -0.209 RESID 203 (A): 2.292 -0.394 ----- -2.740 -2.491 0.365 RESID 204 (G): 1.886 ----- ----- -4.342 ----- 0.657 RESID 205 (I): 3.197 ----- ----- ----- -3.043 0.645 RESID 206 (D): 3.892 -0.081 ----- -2.653 -5.205 0.274 RESID 207 (T): -0.785 0.048 ----- ----- -2.691 -0.074 RESID 208 (D): 1.376 -0.304 ----- -2.063 -3.840 -0.187 RESID 210 (E): -1.238 0.010 ----- -3.156 -3.151 -0.657 RESID 211 (L): 8.299 -0.555 ----- -3.066 ----- 2.156 RESID 212 (K): 1.188 -0.004 ----- -3.700 ----- -0.438 RESID 213 (Y): 0.159 ----- ----- ----- ----- -0.217 RESID 215 (K): -3.126 -0.222 ----- -2.088 ----- 0.187 RESID 216 (G): 1.803 ----- ----- -2.395 ----- -0.441 RESID 217 (A): 1.282 0.157 ----- ----- ----- 0.075 RESID 218 (G): 1.572 ----- ----- -2.688 ----- 0.400 RESID 219 (R): 1.206 0.462 ----- -2.905 -1.235 0.262 RESID 220 (V): -0.126 -0.495 ----- -1.745 ----- -0.601 RESID 221 (A): 4.280 -0.292 ----- -2.931 -1.625 0.019 RESID 222 (F): 2.640 0.634 ----- -3.180 -1.090 0.568 RESID 223 (S): 0.834 1.055 ----- -2.805 -2.483 1.376 RESID 224 (N): -4.459 0.217 ----- -3.624 ----- -1.249 RESID 226 (Q): -0.744 -0.295 ----- -1.358 -3.451 -0.585 RESID 227 (S): 4.382 -0.387 ----- -1.268 -2.630 0.439 RESID 228 (Y): -2.863 -1.399 ----- -3.199 -3.362 -1.565 RESID 229 (I): -0.932 -0.090 ----- -2.417 -2.300 0.761 RESID 230 (A): 3.941 -0.333 ----- ----- ----- -0.209 RESID 231 (A): 2.897 -1.776 ----- -2.135 -4.519 -0.359 RESID 232 (I): -5.391 -0.529 ----- -2.200 -4.192 -0.174 RESID 233 (S): 1.310 -0.413 ----- -1.828 -3.065 0.284 RESID 234 (A): 2.119 -0.289 ----- -1.099 -1.192 -0.957 RESID 235 (R): -3.274 -0.493 ----- 0.699 -3.458 -0.158 RESID 236 (F): 1.431 0.267 ----- -4.206 -2.890 0.678 RESID 237 (V): -1.850 -0.189 ----- -3.244 -2.434 0.163 RESID 238 (Q): 5.573 0.042 ----- -5.189 -4.033 0.027 RESID 239 (L): 5.131 -0.394 ----- -3.152 -5.910 0.306 RESID 240 (Q): -1.802 0.138 ----- -3.227 -3.805 -0.665 RESID 241 (H): 0.702 -0.388 ----- -1.948 -4.093 -0.604 RESID 244 (I): 4.363 -0.533 ----- -2.235 -6.726 0.665 RESID 245 (D): 6.700 0.232 ----- -3.712 -5.877 -0.643 RESID 246 (K): 6.249 0.070 ----- -3.709 0.389 1.017 RESID 247 (R): 7.876 0.547 ----- -3.782 -1.378 -0.170 RESID 248 (V): 4.615 -0.108 ----- -3.594 -5.321 0.792 RESID 249 (E): 0.518 -0.458 ----- -3.528 -4.596 0.030 RESID 250 (V): 2.168 0.034 ----- -4.229 -3.478 0.431 RESID 251 (K): -1.037 -0.141 ----- -2.794 -3.022 0.137 RESID 253 (Y): 2.547 -0.176 ----- -2.122 -2.970 0.051 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 169 Average Difference: -1.355 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 164 Average Difference: 0.188 +/- 0.432 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: 2.879 ppm Count: 136 Average Difference: 2.516 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 3.666 ppm Count: 124 Average Difference: 3.298 +/- 1.608 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 169 Average Difference: -0.073 +/- 0.619 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 40.232 -4.873 RESID 58 (E): N 121.271 121.271 117.165 4.106 RESID 58 (E): H 8.290 8.290 8.312 -0.022 RESID 59 (R): N 123.406 123.406 119.629 3.777 RESID 59 (R): H 8.218 8.218 8.002 0.216 RESID 60 (V): N 124.100 124.100 122.507 1.593 RESID 60 (V): HA 3.993 3.993 4.090 -0.097 RESID 60 (V): CA 58.790 58.790 62.386 -3.596 RESID 60 (V): CB 29.699 29.699 29.435 0.264 RESID 60 (V): H 8.076 8.076 7.844 0.232 RESID 61 (E): N 125.900 125.900 123.463 2.437 RESID 61 (E): HA 4.107 4.107 4.423 -0.316 RESID 61 (E): CA 53.580 53.580 56.465 -2.885 RESID 61 (E): CB 27.290 27.290 28.450 -1.159 RESID 61 (E): H 8.305 8.305 8.023 0.282 RESID 62 (R): N 123.400 123.400 118.654 4.746 RESID 62 (R): HA 4.225 4.225 4.277 -0.052 RESID 62 (R): CA 52.600 52.600 55.130 -2.530 RESID 62 (R): CB 30.054 30.054 28.523 1.531 RESID 62 (R): H 8.794 8.794 7.615 1.179 RESID 63 (Y): N 120.324 120.324 118.834 1.490 RESID 63 (Y): HA 5.524 5.524 5.644 -0.120 RESID 63 (Y): CA 53.450 53.450 56.624 -3.174 RESID 63 (Y): CB 39.989 39.989 41.690 -1.701 RESID 63 (Y): H 8.714 8.714 7.328 1.386 RESID 64 (S): N 111.734 111.734 115.513 -3.779 RESID 64 (S): H 8.518 8.518 8.966 -0.448 RESID 65 (R): N 126.831 126.831 125.675 1.156 RESID 65 (R): HA 4.075 4.075 4.286 -0.211 RESID 65 (R): CA 55.910 55.910 57.311 -1.401 RESID 65 (R): H 8.835 8.835 8.824 0.011 RESID 66 (K): N 121.273 121.273 121.513 -0.240 RESID 66 (K): HA 5.162 5.162 4.259 0.903 RESID 66 (K): CA 51.730 51.730 56.742 -5.012 RESID 66 (K): H 8.170 8.170 7.279 0.891 RESID 67 (V): N 127.500 127.500 126.618 0.882 RESID 67 (V): HA 4.258 4.258 4.921 -0.663 RESID 67 (V): CA 58.100 58.100 61.072 -2.972 RESID 67 (V): CB 33.200 33.200 34.322 -1.122 RESID 67 (V): H 9.276 9.276 8.851 0.425 RESID 68 (F): N 128.235 128.235 128.914 -0.679 RESID 68 (F): CB 37.065 37.065 41.401 -4.336 RESID 68 (F): H 7.362 7.362 9.165 -1.803 RESID 69 (V): N 127.600 127.600 122.019 5.581 RESID 69 (V): HA 5.073 5.073 4.912 0.161 RESID 69 (V): CA 55.842 55.842 60.035 -4.193 RESID 69 (V): CB 30.605 30.605 35.367 -4.762 RESID 69 (V): H 8.008 8.008 7.725 0.283 RESID 70 (G): N 110.749 110.749 110.950 -0.201 RESID 70 (G): CA 41.222 41.222 45.836 -4.614 RESID 70 (G): H 8.728 8.728 8.087 0.641 RESID 71 (G): N 109.222 109.222 109.300 -0.078 RESID 71 (G): CA 42.774 42.774 44.772 -1.998 RESID 71 (G): H 7.905 7.905 7.908 -0.003 RESID 72 (L): N 119.900 119.900 121.179 -1.279 RESID 72 (L): HA 3.945 3.945 4.132 -0.187 RESID 72 (L): CA 50.380 50.380 53.844 -3.464 RESID 72 (L): CB 37.845 37.845 41.404 -3.559 RESID 72 (L): H 8.340 8.340 7.787 0.553 RESID 74 (P): HA 4.199 4.199 4.228 -0.029 RESID 74 (P): CA 60.806 60.806 63.926 -3.120 RESID 75 (D): N 115.230 115.230 117.706 -2.476 RESID 75 (D): HA 3.923 3.923 4.658 -0.735 RESID 75 (D): CA 49.240 49.240 53.349 -4.109 RESID 75 (D): CB 35.792 35.792 42.568 -6.776 RESID 75 (D): H 8.196 8.196 7.572 0.624 RESID 76 (I): N 119.108 119.108 124.405 -5.297 RESID 76 (I): HA 4.485 4.485 4.259 0.226 RESID 76 (I): CA 57.170 57.170 59.517 -2.347 RESID 76 (I): H 6.844 6.844 8.176 -1.332 RESID 77 (D): N 125.800 125.800 124.333 1.467 RESID 77 (D): HA 4.815 4.815 4.932 -0.117 RESID 77 (D): CA 48.730 48.730 52.232 -3.502 RESID 77 (D): CB 39.543 39.543 43.609 -4.066 RESID 77 (D): H 8.060 8.060 7.843 0.217 RESID 78 (E): N 118.813 118.813 121.747 -2.934 RESID 78 (E): HA 3.763 3.763 4.234 -0.471 RESID 78 (E): CA 57.470 57.470 60.293 -2.823 RESID 78 (E): CB 27.327 27.327 29.924 -2.597 RESID 78 (E): H 8.575 8.575 9.109 -0.534 RESID 79 (D): N 122.700 122.700 117.797 4.903 RESID 79 (D): HA 4.342 4.342 4.480 -0.138 RESID 79 (D): H 8.460 8.460 7.990 0.470 RESID 80 (E): N 123.900 123.900 120.740 3.160 RESID 80 (E): HA 4.151 4.151 4.161 -0.010 RESID 80 (E): CA 55.570 55.570 58.723 -3.153 RESID 80 (E): CB 26.852 26.852 29.607 -2.755 RESID 80 (E): H 8.473 8.473 7.991 0.482 RESID 81 (I): N 123.203 123.203 119.151 4.052 RESID 81 (I): HA 3.524 3.524 3.700 -0.176 RESID 81 (I): CA 63.642 63.642 63.619 0.023 RESID 81 (I): CB 34.980 34.980 37.443 -2.463 RESID 81 (I): H 8.761 8.761 7.871 0.890 RESID 82 (T): N 116.713 116.713 116.947 -0.234 RESID 82 (T): HA 3.575 3.575 4.112 -0.537 RESID 82 (T): CA 65.120 65.120 66.778 -1.658 RESID 82 (T): CB 65.487 65.487 68.427 -2.940 RESID 82 (T): H 8.356 8.356 7.917 0.439 RESID 83 (A): N 122.171 122.171 122.148 0.023 RESID 83 (A): HA 3.923 3.923 4.184 -0.261 RESID 83 (A): CA 52.224 52.224 54.064 -1.840 RESID 83 (A): CB 15.333 15.333 18.350 -3.017 RESID 83 (A): H 8.202 8.202 7.434 0.768 RESID 84 (S): N 113.950 113.950 115.953 -2.003 RESID 84 (S): HA 4.127 4.127 4.344 -0.217 RESID 84 (S): CA 58.935 58.935 61.736 -2.801 RESID 84 (S): CB 60.477 60.477 63.468 -2.991 RESID 84 (S): H 7.748 7.748 7.808 -0.060 RESID 85 (F): N 115.524 115.524 121.388 -5.864 RESID 85 (F): HA 4.812 4.812 4.802 0.010 RESID 85 (F): CA 56.301 56.301 54.585 1.716 RESID 85 (F): H 7.443 7.443 8.090 -0.647 RESID 86 (R): N 122.590 122.590 120.921 1.669 RESID 86 (R): H 8.087 8.087 7.825 0.262 RESID 87 (R): N 118.400 118.400 116.075 2.325 RESID 87 (R): H 7.807 7.807 7.865 -0.058 RESID 88 (F): N 119.507 119.507 119.167 0.340 RESID 88 (F): HA 4.457 4.457 4.653 -0.196 RESID 88 (F): CA 56.130 56.130 56.912 -0.782 RESID 88 (F): CB 35.540 35.540 40.473 -4.933 RESID 88 (F): H 7.627 7.627 7.771 -0.144 RESID 89 (G): N 111.571 111.571 109.509 2.062 RESID 89 (G): H 7.645 7.645 8.159 -0.514 RESID 90 (P): HA 4.228 4.228 4.497 -0.269 RESID 90 (P): CA 60.609 60.609 63.248 -2.639 RESID 90 (P): CB 28.992 28.992 32.648 -3.656 RESID 91 (L): N 121.878 121.878 119.873 2.005 RESID 91 (L): HA 4.968 4.968 5.200 -0.232 RESID 91 (L): CA 52.490 52.490 53.829 -1.339 RESID 91 (L): CB 40.648 40.648 45.388 -4.740 RESID 91 (L): H 7.992 7.992 8.311 -0.319 RESID 92 (I): N 116.400 116.400 119.354 -2.954 RESID 92 (I): HA 4.288 4.288 4.450 -0.162 RESID 92 (I): CA 56.923 56.923 60.543 -3.620 RESID 92 (I): CB 38.873 38.873 41.216 -2.343 RESID 92 (I): H 7.601 7.601 8.719 -1.118 RESID 93 (V): N 123.826 123.826 119.139 4.687 RESID 93 (V): HA 4.626 4.626 4.857 -0.231 RESID 93 (V): H 8.412 8.412 8.353 0.059 RESID 94 (D): N 126.401 126.401 121.360 5.041 RESID 94 (D): HA 4.635 4.635 4.484 0.151 RESID 94 (D): CB 43.133 43.133 43.757 -0.624 RESID 94 (D): H 9.072 9.072 8.672 0.400 RESID 95 (W): N 118.737 118.737 117.654 1.083 RESID 95 (W): HA 4.782 4.782 5.143 -0.361 RESID 95 (W): H 7.724 7.724 7.821 -0.097 RESID 98 (K): N 124.200 124.200 116.518 7.682 RESID 98 (K): H 7.734 7.734 8.331 -0.597 RESID 100 (E): N 117.500 117.500 120.476 -2.976 RESID 100 (E): H 8.040 8.040 8.075 -0.035 RESID 105 (F): N 118.793 118.793 118.186 0.607 RESID 105 (F): H 7.483 7.483 8.211 -0.728 RESID 108 (K): N 117.810 117.810 119.526 -1.716 RESID 108 (K): H 8.146 8.146 8.392 -0.246 RESID 109 (G): N 106.220 106.220 106.796 -0.576 RESID 109 (G): CA 43.230 43.230 44.279 -1.048 RESID 109 (G): H 7.186 7.186 7.353 -0.167 RESID 110 (Y): N 115.198 115.198 118.915 -3.717 RESID 110 (Y): HA 5.310 5.310 4.633 0.677 RESID 110 (Y): CA 51.670 51.670 55.869 -4.199 RESID 110 (Y): CB 38.773 38.773 39.174 -0.401 RESID 110 (Y): H 6.865 6.865 7.931 -1.066 RESID 111 (A): N 120.226 120.226 120.574 -0.348 RESID 111 (A): HA 4.269 4.269 4.625 -0.356 RESID 111 (A): CA 47.309 47.309 51.393 -4.084 RESID 111 (A): CB 19.454 19.454 22.666 -3.212 RESID 111 (A): H 8.583 8.583 8.519 0.064 RESID 112 (F): N 114.600 114.600 117.605 -3.005 RESID 112 (F): H 9.000 9.000 8.147 0.853 RESID 113 (L): N 121.652 121.652 117.896 3.756 RESID 113 (L): HA 4.274 4.274 5.201 -0.927 RESID 113 (L): CA 49.340 49.340 54.458 -5.118 RESID 113 (L): CB 37.780 37.780 45.319 -7.538 RESID 113 (L): H 9.131 9.131 8.477 0.654 RESID 114 (L): N 124.996 124.996 113.475 11.521 RESID 114 (L): HA 4.768 4.768 4.558 0.210 RESID 114 (L): CA 50.230 50.230 53.315 -3.085 RESID 114 (L): CB 37.780 37.780 45.418 -7.638 RESID 114 (L): H 8.770 8.770 8.617 0.153 RESID 115 (F): N 125.100 125.100 113.510 11.590 RESID 115 (F): H 8.474 8.474 7.572 0.902 RESID 116 (Q): N 122.313 122.313 117.805 4.508 RESID 116 (Q): HA 3.894 3.894 4.415 -0.521 RESID 116 (Q): H 8.074 8.074 8.673 -0.599 RESID 117 (D): N 117.800 117.800 120.815 -3.015 RESID 117 (D): HA 4.948 4.948 4.722 0.226 RESID 117 (D): H 8.815 8.815 8.306 0.509 RESID 118 (E): N 126.573 126.573 126.138 0.435 RESID 118 (E): HA 3.708 3.708 4.094 -0.386 RESID 118 (E): H 9.228 9.228 8.482 0.746 RESID 119 (S): N 116.603 116.603 114.350 2.253 RESID 119 (S): H 8.842 8.842 8.079 0.763 RESID 120 (S): N 120.418 120.418 117.395 3.023 RESID 120 (S): HA 4.055 4.055 4.384 -0.329 RESID 120 (S): CA 58.870 58.870 60.099 -1.228 RESID 120 (S): CB 60.604 60.604 62.964 -2.360 RESID 120 (S): H 7.585 7.585 7.905 -0.320 RESID 121 (V): N 120.811 120.811 122.968 -2.157 RESID 121 (V): HA 2.784 2.784 3.806 -1.022 RESID 121 (V): CA 63.281 63.281 66.886 -3.605 RESID 121 (V): CB 27.795 27.795 31.659 -3.864 RESID 121 (V): H 7.278 7.278 7.531 -0.253 RESID 122 (Q): N 117.760 117.760 118.266 -0.506 RESID 122 (Q): HA 3.598 3.598 4.101 -0.503 RESID 122 (Q): H 7.085 7.085 7.631 -0.546 RESID 123 (A): N 120.859 120.859 122.683 -1.824 RESID 123 (A): HA 4.038 4.038 4.053 -0.015 RESID 123 (A): H 7.189 7.189 7.500 -0.311 RESID 124 (L): N 121.200 121.200 118.414 2.786 RESID 124 (L): HA 2.632 2.632 3.951 -1.319 RESID 124 (L): CA 54.190 54.190 57.269 -3.079 RESID 124 (L): CB 37.795 37.795 41.085 -3.290 RESID 124 (L): H 7.422 7.422 7.818 -0.396 RESID 125 (I): N 121.069 121.069 117.086 3.983 RESID 125 (I): HA 3.353 3.353 3.785 -0.432 RESID 125 (I): CA 62.708 62.708 64.105 -1.397 RESID 125 (I): H 7.998 7.998 7.465 0.533 RESID 126 (D): N 119.629 119.629 119.521 0.108 RESID 126 (D): HA 4.268 4.268 4.542 -0.274 RESID 126 (D): CA 53.740 53.740 55.006 -1.266 RESID 126 (D): CB 37.669 37.669 41.538 -3.869 RESID 126 (D): H 8.093 8.093 7.644 0.449 RESID 127 (A): N 121.521 121.521 121.320 0.201 RESID 127 (A): HA 4.375 4.375 4.365 0.010 RESID 127 (A): CA 49.382 49.382 52.099 -2.716 RESID 127 (A): CB 17.572 17.572 18.169 -0.597 RESID 127 (A): H 7.401 7.401 7.318 0.083 RESID 128 (C): N 117.604 117.604 115.847 1.757 RESID 128 (C): HA 4.513 4.513 4.630 -0.117 RESID 128 (C): CA 58.740 58.740 56.341 2.399 RESID 128 (C): CB 27.155 27.155 30.252 -3.097 RESID 128 (C): H 7.317 7.317 7.142 0.175 RESID 129 (I): N 121.508 121.508 121.314 0.194 RESID 129 (I): HA 4.278 4.278 4.223 0.055 RESID 129 (I): CA 57.170 57.170 62.129 -4.959 RESID 129 (I): CB 37.118 37.118 38.679 -1.561 RESID 129 (I): H 8.959 8.959 8.164 0.795 RESID 130 (E): N 127.148 127.148 124.012 3.136 RESID 130 (E): HA 5.313 5.313 4.820 0.493 RESID 130 (E): CA 51.701 51.701 54.665 -2.964 RESID 130 (E): CB 28.511 28.511 33.392 -4.881 RESID 130 (E): H 8.393 8.393 8.379 0.014 RESID 131 (E): N 127.652 127.652 119.982 7.670 RESID 131 (E): HA 4.456 4.456 4.553 -0.097 RESID 131 (E): CA 53.082 53.082 54.822 -1.740 RESID 131 (E): CB 29.669 29.669 33.117 -3.448 RESID 131 (E): H 9.126 9.126 8.782 0.344 RESID 133 (G): N 104.859 104.859 104.166 0.693 RESID 133 (G): CA 42.577 42.577 44.950 -2.373 RESID 133 (G): H 8.791 8.791 8.390 0.401 RESID 134 (K): N 122.658 122.658 116.915 5.743 RESID 134 (K): HA 4.407 4.407 4.413 -0.006 RESID 134 (K): CA 51.842 51.842 55.604 -3.762 RESID 134 (K): CB 33.345 33.345 33.615 -0.271 RESID 134 (K): H 7.808 7.808 7.170 0.638 RESID 135 (L): N 121.163 121.163 117.720 3.443 RESID 135 (L): H 8.109 8.109 8.263 -0.154 RESID 136 (Y): N 117.663 117.663 117.686 -0.023 RESID 136 (Y): HA 5.690 5.690 5.386 0.304 RESID 136 (Y): CA 53.749 53.749 56.997 -3.248 RESID 136 (Y): CB 39.997 39.997 42.687 -2.690 RESID 136 (Y): H 8.893 8.893 8.665 0.228 RESID 137 (L): N 122.600 122.600 120.229 2.371 RESID 137 (L): HA 4.698 4.698 4.769 -0.071 RESID 137 (L): CA 50.890 50.890 53.345 -2.455 RESID 137 (L): CB 43.361 43.361 44.952 -1.591 RESID 137 (L): H 8.672 8.672 8.918 -0.246 RESID 138 (C): N 122.716 122.716 120.180 2.536 RESID 138 (C): HA 4.979 4.979 4.609 0.370 RESID 138 (C): CA 56.767 56.767 57.847 -1.080 RESID 138 (C): CB 25.374 25.374 26.998 -1.624 RESID 138 (C): H 8.351 8.351 8.828 -0.477 RESID 139 (V): N 120.003 120.003 120.728 -0.725 RESID 139 (V): HA 4.358 4.358 4.026 0.333 RESID 139 (V): CA 57.270 57.270 63.494 -6.224 RESID 139 (V): CB 32.351 32.351 32.342 0.009 RESID 139 (V): H 8.504 8.504 7.927 0.577 RESID 140 (S): N 117.330 117.330 113.667 3.663 RESID 140 (S): HA 5.279 5.279 4.659 0.620 RESID 140 (S): CA 54.327 54.327 58.519 -4.192 RESID 140 (S): CB 62.714 62.714 61.740 0.974 RESID 140 (S): H 8.230 8.230 8.114 0.116 RESID 141 (S): N 123.696 123.696 119.067 4.629 RESID 141 (S): H 9.237 9.237 8.061 1.176 RESID 142 (P): HA 4.152 4.152 4.540 -0.388 RESID 142 (P): CA 62.677 62.677 63.197 -0.520 RESID 142 (P): CB 29.152 29.152 32.000 -2.848 RESID 143 (T): N 104.358 104.358 112.260 -7.902 RESID 143 (T): H 7.663 7.663 8.180 -0.517 RESID 144 (I): N 125.490 125.490 121.577 3.913 RESID 144 (I): HA 4.176 4.176 4.309 -0.133 RESID 144 (I): CA 57.360 57.360 59.986 -2.626 RESID 144 (I): CB 36.030 36.030 39.477 -3.446 RESID 144 (I): H 7.465 7.465 7.640 -0.175 RESID 145 (K): N 125.943 125.943 127.453 -1.510 RESID 145 (K): HA 4.402 4.402 4.484 -0.082 RESID 145 (K): CA 51.420 51.420 56.742 -5.322 RESID 145 (K): CB 29.784 29.784 34.781 -4.997 RESID 145 (K): H 8.266 8.266 8.442 -0.176 RESID 146 (D): N 123.335 123.335 124.852 -1.517 RESID 146 (D): HA 3.794 3.794 4.731 -0.937 RESID 146 (D): CA 52.220 52.220 54.092 -1.872 RESID 146 (D): CB 36.573 36.573 40.790 -4.217 RESID 146 (D): H 8.676 8.676 8.626 0.050 RESID 147 (K): N 123.100 123.100 119.467 3.633 RESID 147 (K): H 8.487 8.487 8.168 0.319 RESID 149 (V): N 124.600 124.600 115.587 9.013 RESID 149 (V): HA 4.626 4.626 4.631 -0.005 RESID 149 (V): CB 29.903 29.903 34.536 -4.633 RESID 149 (V): H 9.108 9.108 8.209 0.899 RESID 150 (Q): N 124.500 124.500 126.271 -1.771 RESID 150 (Q): CB 26.432 26.432 29.760 -3.328 RESID 150 (Q): H 8.518 8.518 8.801 -0.283 RESID 151 (I): N 128.000 128.000 124.686 3.314 RESID 151 (I): CB 34.305 34.305 42.986 -8.681 RESID 151 (I): H 8.402 8.402 8.702 -0.300 RESID 152 (R): N 127.200 127.200 122.403 4.797 RESID 152 (R): HA 5.146 5.146 4.918 0.228 RESID 152 (R): CA 49.680 49.680 54.017 -4.338 RESID 152 (R): CB 29.767 29.767 32.012 -2.245 RESID 152 (R): H 9.351 9.351 8.217 1.134 RESID 153 (P): HA 5.021 5.021 5.357 -0.336 RESID 153 (P): CA 59.003 59.003 62.456 -3.453 RESID 153 (P): CB 30.357 30.357 33.437 -3.079 RESID 154 (W): N 125.145 125.145 120.219 4.926 RESID 154 (W): HA 5.030 5.030 4.971 0.059 RESID 154 (W): CA 53.310 53.310 55.964 -2.654 RESID 154 (W): CB 29.024 29.024 32.852 -3.828 RESID 154 (W): H 10.691 10.691 8.135 2.556 RESID 155 (N): N 129.000 129.000 122.208 6.792 RESID 155 (N): HA 4.451 4.451 4.726 -0.275 RESID 155 (N): CA 49.450 49.450 52.186 -2.736 RESID 155 (N): CB 35.636 35.636 38.060 -2.424 RESID 155 (N): H 8.148 8.148 7.309 0.839 RESID 156 (L): N 124.700 124.700 125.826 -1.126 RESID 156 (L): HA 4.121 4.121 4.417 -0.295 RESID 156 (L): CA 54.280 54.280 56.992 -2.712 RESID 156 (L): CB 38.090 38.090 41.666 -3.576 RESID 156 (L): H 8.275 8.275 8.289 -0.014 RESID 157 (S): N 113.315 113.315 114.381 -1.066 RESID 157 (S): HA 4.210 4.210 4.275 -0.065 RESID 157 (S): CA 57.310 57.310 60.150 -2.840 RESID 157 (S): CB 60.121 60.121 63.029 -2.908 RESID 157 (S): H 8.505 8.505 8.266 0.239 RESID 158 (D): N 120.177 120.177 121.876 -1.699 RESID 158 (D): HA 4.830 4.830 4.496 0.334 RESID 158 (D): CA 52.414 52.414 55.785 -3.372 RESID 158 (D): CB 37.319 37.319 40.299 -2.980 RESID 158 (D): H 7.715 7.715 7.594 0.121 RESID 159 (S): N 112.200 112.200 113.503 -1.303 RESID 159 (S): HA 4.420 4.420 4.360 0.060 RESID 159 (S): CA 57.730 57.730 60.552 -2.822 RESID 159 (S): CB 61.028 61.028 63.816 -2.788 RESID 159 (S): H 7.582 7.582 7.614 -0.032 RESID 160 (D): N 119.564 119.564 119.994 -0.430 RESID 160 (D): HA 5.259 5.259 4.887 0.372 RESID 160 (D): CA 51.530 51.530 53.094 -1.564 RESID 160 (D): CB 43.621 43.621 42.316 1.305 RESID 160 (D): H 7.300 7.300 7.334 -0.034 RESID 161 (F): N 121.500 121.500 125.110 -3.610 RESID 161 (F): HA 4.569 4.569 4.587 -0.018 RESID 161 (F): CB 38.575 38.575 41.293 -2.718 RESID 161 (F): H 8.699 8.699 8.831 -0.132 RESID 162 (V): N 129.301 129.301 121.629 7.672 RESID 162 (V): HA 3.832 3.832 4.550 -0.718 RESID 162 (V): CA 58.855 58.855 61.937 -3.082 RESID 162 (V): CB 28.671 28.671 35.509 -6.838 RESID 162 (V): H 8.020 8.020 8.360 -0.340 RESID 163 (M): N 128.410 128.410 124.092 4.318 RESID 163 (M): HA 3.818 3.818 4.741 -0.923 RESID 163 (M): CA 53.767 53.767 56.767 -3.001 RESID 163 (M): CB 31.896 31.896 34.635 -2.739 RESID 163 (M): H 7.214 7.214 8.760 -1.546 RESID 164 (D): N 116.727 116.727 116.267 0.460 RESID 164 (D): HA 4.582 4.582 4.716 -0.134 RESID 164 (D): CB 38.718 38.718 42.390 -3.672 RESID 164 (D): H 7.721 7.721 8.397 -0.676 RESID 166 (S): N 116.619 116.619 114.482 2.137 RESID 166 (S): HA 4.194 4.194 4.201 -0.007 RESID 166 (S): CA 56.808 56.808 59.318 -2.510 RESID 166 (S): CB 60.731 60.731 63.599 -2.868 RESID 166 (S): H 8.310 8.310 8.246 0.064 RESID 167 (Q): N 121.164 121.164 119.599 1.565 RESID 167 (Q): HA 4.612 4.612 4.770 -0.158 RESID 167 (Q): CB 26.455 26.455 31.162 -4.707 RESID 167 (Q): H 6.936 6.936 7.579 -0.643 RESID 168 (P): HA 4.191 4.191 4.443 -0.252 RESID 168 (P): CA 58.869 58.869 62.439 -3.570 RESID 168 (P): CB 28.862 28.862 32.428 -3.566 RESID 169 (L): N 123.552 123.552 121.602 1.950 RESID 169 (L): HA 3.758 3.758 4.327 -0.569 RESID 169 (L): CA 51.798 51.798 54.942 -3.144 RESID 169 (L): CB 37.603 37.603 42.163 -4.560 RESID 169 (L): H 8.168 8.168 8.160 0.008 RESID 170 (D): N 125.918 125.918 124.802 1.116 RESID 170 (D): H 8.414 8.414 8.203 0.211 RESID 171 (P): HA 4.082 4.082 4.477 -0.395 RESID 171 (P): CA 62.190 62.190 64.918 -2.728 RESID 171 (P): CB 29.457 29.457 32.280 -2.823 RESID 172 (R): N 114.928 114.928 116.880 -1.952 RESID 172 (R): HA 4.050 4.050 4.243 -0.193 RESID 172 (R): CA 54.401 54.401 56.981 -2.580 RESID 172 (R): CB 26.160 26.160 29.417 -3.257 RESID 172 (R): H 7.914 7.914 8.498 -0.584 RESID 173 (K): N 117.412 117.412 116.358 1.054 RESID 173 (K): HA 3.282 3.282 4.492 -1.210 RESID 173 (K): CA 52.416 52.416 55.531 -3.115 RESID 173 (K): CB 30.367 30.367 34.267 -3.900 RESID 173 (K): H 7.401 7.401 7.862 -0.461 RESID 174 (T): N 116.695 116.695 116.420 0.275 RESID 174 (T): HA 5.483 5.483 4.666 0.817 RESID 174 (T): CA 58.529 58.529 63.317 -4.788 RESID 174 (T): CB 66.690 66.690 70.027 -3.337 RESID 174 (T): H 6.913 6.913 7.572 -0.659 RESID 175 (I): N 119.419 119.419 121.352 -1.933 RESID 175 (I): HA 5.138 5.138 4.737 0.401 RESID 175 (I): CA 56.590 56.590 60.327 -3.737 RESID 175 (I): CB 36.499 36.499 42.603 -6.104 RESID 175 (I): H 9.448 9.448 9.193 0.255 RESID 176 (F): N 124.147 124.147 125.405 -1.258 RESID 176 (F): HA 4.932 4.932 5.120 -0.188 RESID 176 (F): CA 53.947 53.947 55.982 -2.035 RESID 176 (F): CB 39.305 39.305 43.367 -4.062 RESID 176 (F): H 9.429 9.429 9.503 -0.074 RESID 177 (V): N 126.730 126.730 125.007 1.723 RESID 177 (V): HA 4.809 4.809 4.662 0.147 RESID 177 (V): CA 56.758 56.758 60.580 -3.822 RESID 177 (V): CB 29.783 29.783 34.852 -5.069 RESID 177 (V): H 8.108 8.108 7.829 0.279 RESID 178 (G): N 114.008 114.008 112.950 1.058 RESID 178 (G): CA 41.570 41.570 43.461 -1.891 RESID 178 (G): H 9.031 9.031 8.686 0.345 RESID 179 (G): N 111.427 111.427 106.363 5.064 RESID 179 (G): CA 43.020 43.020 45.729 -2.709 RESID 179 (G): H 8.126 8.126 8.608 -0.482 RESID 180 (V): N 120.317 120.317 118.365 1.952 RESID 180 (V): HA 3.313 3.313 4.357 -1.044 RESID 180 (V): CA 57.720 57.720 60.116 -2.396 RESID 180 (V): CB 29.608 29.608 31.615 -2.007 RESID 180 (V): H 6.852 6.852 7.752 -0.900 RESID 181 (P): HA 4.234 4.234 4.431 -0.197 RESID 181 (P): CA 59.748 59.748 64.477 -4.729 RESID 182 (R): N 124.337 124.337 117.632 6.705 RESID 182 (R): H 8.691 8.691 7.934 0.757 RESID 183 (P): HA 4.396 4.396 4.260 0.136 RESID 183 (P): CA 60.670 60.670 63.518 -2.848 RESID 183 (P): CB 28.825 28.825 31.350 -2.525 RESID 184 (L): N 121.200 121.200 119.864 1.336 RESID 184 (L): HA 3.862 3.862 4.911 -1.049 RESID 184 (L): CA 53.230 53.230 53.465 -0.235 RESID 184 (L): CB 40.411 40.411 44.479 -4.068 RESID 184 (L): H 7.450 7.450 7.772 -0.322 RESID 185 (R): N 124.000 124.000 121.599 2.401 RESID 185 (R): HA 4.464 4.464 4.396 0.068 RESID 185 (R): H 8.376 8.376 8.945 -0.569 RESID 186 (A): N 125.906 125.906 119.559 6.347 RESID 186 (A): HA 3.541 3.541 3.826 -0.285 RESID 186 (A): CA 54.006 54.006 53.061 0.945 RESID 186 (A): CB 14.801 14.801 17.102 -2.301 RESID 186 (A): H 8.547 8.547 7.966 0.581 RESID 187 (V): N 116.224 116.224 119.809 -3.585 RESID 187 (V): HA 2.954 2.954 3.745 -0.791 RESID 187 (V): CA 60.592 60.592 65.796 -5.204 RESID 187 (V): CB 27.573 27.573 31.904 -4.331 RESID 187 (V): H 8.699 8.699 8.061 0.638 RESID 188 (E): N 120.948 120.948 118.959 1.989 RESID 188 (E): HA 3.587 3.587 4.126 -0.539 RESID 188 (E): CA 55.458 55.458 58.868 -3.410 RESID 188 (E): CB 26.318 26.318 29.011 -2.693 RESID 188 (E): H 6.125 6.125 8.600 -2.475 RESID 189 (L): N 119.955 119.955 120.399 -0.444 RESID 189 (L): HA 3.699 3.699 4.074 -0.375 RESID 189 (L): CA 54.909 54.909 56.869 -1.960 RESID 189 (L): CB 38.017 38.017 41.739 -3.721 RESID 189 (L): H 7.536 7.536 7.654 -0.118 RESID 190 (A): N 118.791 118.791 119.874 -1.083 RESID 190 (A): HA 3.565 3.565 3.880 -0.315 RESID 190 (A): CA 52.506 52.506 54.581 -2.075 RESID 190 (A): CB 15.577 15.577 18.676 -3.099 RESID 190 (A): H 8.121 8.121 7.350 0.771 RESID 191 (M): N 116.393 116.393 117.143 -0.750 RESID 191 (M): HA 3.875 3.875 4.266 -0.391 RESID 191 (M): CA 55.763 55.763 58.069 -2.306 RESID 191 (M): CB 29.141 29.141 32.381 -3.240 RESID 191 (M): H 7.827 7.827 7.572 0.255 RESID 192 (I): N 121.222 121.222 118.531 2.691 RESID 192 (I): HA 3.548 3.548 3.853 -0.305 RESID 192 (I): CA 62.245 62.245 64.270 -2.025 RESID 192 (I): CB 36.148 36.148 37.506 -1.358 RESID 192 (I): H 8.189 8.189 7.426 0.763 RESID 193 (M): N 116.171 116.171 117.910 -1.739 RESID 193 (M): HA 4.331 4.331 4.228 0.103 RESID 193 (M): CA 54.085 54.085 56.738 -2.653 RESID 193 (M): CB 28.849 28.849 30.906 -2.057 RESID 193 (M): H 7.632 7.632 7.636 -0.004 RESID 194 (D): N 122.971 122.971 118.021 4.950 RESID 194 (D): HA 4.231 4.231 4.965 -0.734 RESID 194 (D): CA 55.322 55.322 55.053 0.269 RESID 194 (D): CB 40.060 40.060 41.280 -1.220 RESID 194 (D): H 8.802 8.802 7.671 1.131 RESID 195 (R): N 119.387 119.387 118.805 0.582 RESID 195 (R): HA 3.933 3.933 4.132 -0.199 RESID 195 (R): CA 55.770 55.770 58.043 -2.273 RESID 195 (R): CB 27.078 27.078 30.628 -3.550 RESID 195 (R): H 7.796 7.796 7.517 0.279 RESID 196 (L): N 118.014 118.014 114.634 3.380 RESID 196 (L): HA 3.764 3.764 4.338 -0.574 RESID 196 (L): CA 54.450 54.450 56.053 -1.603 RESID 196 (L): CB 39.829 39.829 41.958 -2.129 RESID 196 (L): H 7.176 7.176 7.613 -0.437 RESID 197 (Y): N 115.117 115.117 118.208 -3.091 RESID 197 (Y): HA 4.784 4.784 4.826 -0.042 RESID 197 (Y): CA 55.120 55.120 58.022 -2.902 RESID 197 (Y): CB 39.360 39.360 40.205 -0.845 RESID 197 (Y): H 7.941 7.941 7.496 0.445 RESID 198 (G): N 111.692 111.692 107.777 3.915 RESID 198 (G): CA 41.330 41.330 44.531 -3.201 RESID 198 (G): H 8.070 8.070 8.307 -0.237 RESID 199 (G): N 100.236 100.236 107.352 -7.116 RESID 199 (G): CA 44.419 44.419 44.609 -0.190 RESID 199 (G): H 7.755 7.755 8.817 -1.062 RESID 200 (V): N 122.179 122.179 117.192 4.987 RESID 200 (V): HA 3.694 3.694 3.849 -0.155 RESID 200 (V): CA 61.621 61.621 61.388 0.233 RESID 200 (V): CB 29.141 29.141 35.190 -6.049 RESID 200 (V): H 8.087 8.087 7.738 0.349 RESID 201 (C): N 121.071 121.071 125.796 -4.725 RESID 201 (C): HA 4.943 4.943 4.709 0.234 RESID 201 (C): CA 53.821 53.821 57.760 -3.939 RESID 201 (C): CB 26.777 26.777 30.246 -3.469 RESID 201 (C): H 9.177 9.177 9.165 0.012 RESID 202 (Y): N 127.927 127.927 118.593 9.334 RESID 202 (Y): HA 5.190 5.190 4.985 0.205 RESID 202 (Y): CA 54.430 54.430 56.860 -2.430 RESID 202 (Y): CB 39.657 39.657 41.549 -1.892 RESID 202 (Y): H 7.748 7.748 7.730 0.018 RESID 203 (A): N 128.633 128.633 125.379 3.254 RESID 203 (A): HA 4.668 4.668 4.901 -0.233 RESID 203 (A): CA 47.838 47.838 51.030 -3.192 RESID 203 (A): CB 20.030 20.030 22.161 -2.131 RESID 203 (A): H 8.135 8.135 7.539 0.596 RESID 204 (G): N 107.366 107.366 104.574 2.792 RESID 204 (G): CA 41.300 41.300 45.581 -4.281 RESID 204 (G): H 8.798 8.798 8.175 0.623 RESID 205 (I): N 122.700 122.700 117.071 5.629 RESID 205 (I): CB 36.207 36.207 38.803 -2.596 RESID 205 (I): H 8.882 8.882 8.008 0.874 RESID 206 (D): N 129.550 129.550 124.302 5.248 RESID 206 (D): HA 4.524 4.524 4.743 -0.219 RESID 206 (D): CA 51.810 51.810 54.649 -2.839 RESID 206 (D): CB 37.485 37.485 41.836 -4.351 RESID 206 (D): H 8.765 8.765 8.311 0.454 RESID 207 (T): N 113.305 113.305 112.875 0.430 RESID 207 (T): HA 4.678 4.678 4.503 0.175 RESID 207 (T): CB 69.251 69.251 71.920 -2.669 RESID 207 (T): H 8.111 8.111 8.163 -0.052 RESID 208 (D): N 123.334 123.334 121.492 1.842 RESID 208 (D): HA 4.710 4.710 4.997 -0.287 RESID 208 (D): CA 49.620 49.620 50.913 -1.294 RESID 208 (D): CB 39.160 39.160 42.742 -3.582 RESID 208 (D): H 8.576 8.576 8.581 -0.005 RESID 210 (E): N 118.451 118.451 120.058 -1.607 RESID 210 (E): HA 4.204 4.204 4.224 -0.020 RESID 210 (E): CA 55.334 55.334 58.064 -2.730 RESID 210 (E): CB 27.248 27.248 30.224 -2.976 RESID 210 (E): H 7.798 7.798 8.733 -0.935 RESID 211 (L): N 119.247 119.247 112.292 6.955 RESID 211 (L): HA 4.332 4.332 4.852 -0.520 RESID 211 (L): CA 51.248 51.248 54.535 -3.287 RESID 211 (L): H 9.677 9.677 7.420 2.257 RESID 212 (K): N 120.800 120.800 116.733 4.067 RESID 212 (K): HA 4.019 4.019 3.994 0.025 RESID 212 (K): CA 53.652 53.652 57.487 -3.835 RESID 212 (K): H 8.105 8.105 8.335 -0.230 RESID 213 (Y): N 118.900 118.900 118.531 0.369 RESID 213 (Y): H 7.305 7.305 7.436 -0.131 RESID 215 (K): N 119.800 119.800 122.444 -2.644 RESID 215 (K): HA 4.299 4.299 4.431 -0.132 RESID 215 (K): CA 52.560 52.560 54.685 -2.125 RESID 215 (K): H 8.364 8.364 8.253 0.111 RESID 216 (G): N 109.618 109.618 108.351 1.267 RESID 216 (G): CA 42.820 42.820 44.656 -1.836 RESID 216 (G): H 8.190 8.190 7.538 0.652 RESID 217 (A): N 121.816 121.816 122.478 -0.662 RESID 217 (A): HA 4.922 4.922 3.852 1.070 RESID 217 (A): H 7.476 7.476 8.368 -0.892 RESID 218 (G): N 107.137 107.137 105.374 1.763 RESID 218 (G): CA 42.437 42.437 45.228 -2.791 RESID 218 (G): H 8.489 8.489 8.068 0.421 RESID 219 (R): N 119.609 119.609 116.619 2.990 RESID 219 (R): HA 5.478 5.478 5.035 0.443 RESID 219 (R): CA 51.409 51.409 55.134 -3.725 RESID 219 (R): CB 32.440 32.440 34.261 -1.821 RESID 219 (R): H 9.024 9.024 8.917 0.107 RESID 220 (V): N 119.200 119.200 118.159 1.041 RESID 220 (V): HA 4.502 4.502 4.766 -0.264 RESID 220 (V): CA 57.918 57.918 60.812 -2.894 RESID 220 (V): H 8.156 8.156 8.607 -0.451 RESID 221 (A): N 130.527 130.527 124.549 5.978 RESID 221 (A): HA 5.161 5.161 5.270 -0.109 RESID 221 (A): CA 47.750 47.750 51.718 -3.968 RESID 221 (A): CB 19.901 19.901 21.430 -1.529 RESID 221 (A): H 9.078 9.078 9.153 -0.075 RESID 222 (F): N 121.051 121.051 117.920 3.131 RESID 222 (F): HA 5.479 5.479 4.946 0.533 RESID 222 (F): CA 53.880 53.880 55.906 -2.026 RESID 222 (F): CB 40.178 40.178 38.755 1.423 RESID 222 (F): H 8.490 8.490 8.438 0.052 RESID 223 (S): N 114.321 114.321 119.717 -5.396 RESID 223 (S): HA 4.476 4.476 2.739 1.737 RESID 223 (S): CA 54.827 54.827 58.448 -3.621 RESID 223 (S): CB 61.726 61.726 61.456 0.270 RESID 223 (S): H 10.068 10.068 8.005 2.063 RESID 224 (N): N 117.366 117.366 119.497 -2.131 RESID 224 (N): HA 4.953 4.953 4.712 0.241 RESID 224 (N): CA 49.240 49.240 53.209 -3.969 RESID 224 (N): H 7.305 7.305 8.322 -1.017 RESID 226 (Q): N 119.965 119.965 121.963 -1.998 RESID 226 (Q): HA 3.862 3.862 4.076 -0.214 RESID 226 (Q): CA 57.061 57.061 58.248 -1.187 RESID 226 (Q): CB 24.752 24.752 28.185 -3.433 RESID 226 (Q): H 8.208 8.208 8.958 -0.750 RESID 227 (S): N 120.310 120.310 113.861 6.449 RESID 227 (S): HA 3.903 3.903 4.300 -0.397 RESID 227 (S): CA 60.013 60.013 60.691 -0.678 RESID 227 (S): CB 60.731 60.731 62.648 -1.917 RESID 227 (S): H 8.440 8.440 8.505 -0.065 RESID 228 (Y): N 119.894 119.894 122.448 -2.554 RESID 228 (Y): HA 2.977 2.977 3.986 -1.009 RESID 228 (Y): CA 57.780 57.780 60.185 -2.405 RESID 228 (Y): CB 35.028 35.028 37.256 -2.228 RESID 228 (Y): H 6.301 6.301 7.909 -1.608 RESID 229 (I): N 118.643 118.643 119.486 -0.843 RESID 229 (I): HA 3.204 3.204 2.968 0.236 RESID 229 (I): CA 59.746 59.746 63.161 -3.415 RESID 229 (I): CB 33.988 33.988 36.057 -2.069 RESID 229 (I): H 8.218 8.218 7.007 1.211 RESID 230 (A): N 125.700 125.700 121.478 4.222 RESID 230 (A): HA 3.739 3.739 3.814 -0.075 RESID 230 (A): H 7.749 7.749 7.345 0.404 RESID 231 (A): N 121.943 121.943 118.724 3.219 RESID 231 (A): HA 2.786 2.786 4.249 -1.463 RESID 231 (A): CA 51.540 51.540 53.603 -2.063 RESID 231 (A): CB 15.400 15.400 19.723 -4.323 RESID 231 (A): H 6.989 6.989 7.156 -0.167 RESID 232 (I): N 111.341 111.341 117.138 -5.797 RESID 232 (I): HA 3.501 3.501 3.985 -0.484 RESID 232 (I): CA 59.987 59.987 62.396 -2.409 RESID 232 (I): CB 34.285 34.285 38.749 -4.464 RESID 232 (I): H 7.514 7.514 7.790 -0.276 RESID 233 (S): N 117.067 117.067 115.328 1.739 RESID 233 (S): HA 4.007 4.007 4.329 -0.322 RESID 233 (S): CA 57.955 57.955 59.599 -1.644 RESID 233 (S): CB 60.090 60.090 63.128 -3.038 RESID 233 (S): H 7.786 7.786 7.329 0.457 RESID 234 (A): N 125.212 125.212 123.764 1.448 RESID 234 (A): HA 4.218 4.218 4.456 -0.238 RESID 234 (A): CA 50.332 50.332 51.555 -1.223 RESID 234 (A): CB 16.181 16.181 17.113 -0.933 RESID 234 (A): H 7.058 7.058 7.351 -0.293 RESID 235 (R): N 115.145 115.145 119.389 -4.244 RESID 235 (R): HA 3.657 3.657 4.052 -0.395 RESID 235 (R): CA 57.898 57.898 57.779 0.119 RESID 235 (R): CB 26.803 26.803 30.515 -3.712 RESID 235 (R): H 7.294 7.294 7.601 -0.307 RESID 236 (F): N 117.855 117.855 115.553 2.302 RESID 236 (F): HA 5.560 5.560 4.825 0.735 RESID 236 (F): CA 53.134 53.134 56.662 -3.528 RESID 236 (F): CB 38.926 38.926 42.629 -3.703 RESID 236 (F): H 8.324 8.324 7.580 0.744 RESID 237 (V): N 121.353 121.353 116.623 4.730 RESID 237 (V): HA 4.219 4.219 4.416 -0.197 RESID 237 (V): CA 57.420 57.420 60.390 -2.970 RESID 237 (V): CB 32.989 32.989 33.928 -0.939 RESID 237 (V): H 8.651 8.651 8.102 0.549 RESID 238 (Q): N 127.520 127.520 120.082 7.438 RESID 238 (Q): HA 4.313 4.313 4.112 0.201 RESID 238 (Q): CA 51.860 51.860 57.452 -5.592 RESID 238 (Q): CB 25.171 25.171 28.677 -3.506 RESID 238 (Q): H 8.521 8.521 8.459 0.062 RESID 239 (L): N 129.257 129.257 121.162 8.095 RESID 239 (L): HA 4.196 4.196 4.037 0.159 RESID 239 (L): CA 51.580 51.580 56.172 -4.592 RESID 239 (L): CB 39.241 39.241 42.077 -2.836 RESID 239 (L): H 8.990 8.990 7.801 1.189 RESID 240 (Q): N 123.621 123.621 126.447 -2.826 RESID 240 (Q): HA 5.048 5.048 4.676 0.372 RESID 240 (Q): CA 51.548 51.548 55.139 -3.591 RESID 240 (Q): CB 27.620 27.620 30.363 -2.743 RESID 240 (Q): H 7.821 7.821 8.538 -0.717 RESID 241 (H): N 125.123 125.123 123.591 1.532 RESID 241 (H): HA 4.385 4.385 4.756 -0.371 RESID 241 (H): CA 53.950 53.950 55.500 -1.550 RESID 241 (H): CB 29.706 29.706 31.669 -1.963 RESID 241 (H): H 8.327 8.327 8.747 -0.420 RESID 244 (I): N 122.800 122.800 120.421 2.379 RESID 244 (I): HA 3.813 3.813 4.249 -0.436 RESID 244 (I): CA 58.200 58.200 60.187 -1.987 RESID 244 (I): CB 35.039 35.039 41.274 -6.235 RESID 244 (I): H 8.075 8.075 7.490 0.585 RESID 245 (D): N 129.002 129.002 122.700 6.302 RESID 245 (D): HA 5.132 5.132 5.216 -0.084 RESID 245 (D): CA 50.628 50.628 53.214 -2.586 RESID 245 (D): CB 38.310 38.310 44.308 -5.998 RESID 245 (D): H 8.231 8.231 8.280 -0.049 RESID 246 (K): N 125.106 125.106 117.349 7.757 RESID 246 (K): HA 4.475 4.475 4.007 0.468 RESID 246 (K): CA 51.812 51.812 58.033 -6.221 RESID 246 (K): CB 33.996 33.996 31.373 2.623 RESID 246 (K): H 8.498 8.498 8.917 -0.419 RESID 247 (R): N 128.309 128.309 119.723 8.586 RESID 247 (R): HA 4.716 4.716 4.754 -0.038 RESID 247 (R): CA 53.080 53.080 54.986 -1.906 RESID 247 (R): CB 28.187 28.187 31.579 -3.392 RESID 247 (R): H 8.446 8.446 8.167 0.279 RESID 248 (V): N 121.880 121.880 119.538 2.342 RESID 248 (V): HA 4.810 4.810 4.490 0.320 RESID 248 (V): CA 56.320 56.320 60.127 -3.807 RESID 248 (V): CB 30.494 30.494 34.672 -4.178 RESID 248 (V): H 9.013 9.013 8.513 0.500 RESID 249 (E): N 122.036 122.036 119.620 2.416 RESID 249 (E): HA 4.421 4.421 4.758 -0.337 RESID 249 (E): CA 51.500 51.500 54.837 -3.337 RESID 249 (E): CB 29.500 29.500 33.937 -4.437 RESID 249 (E): H 8.071 8.071 8.129 -0.058 RESID 250 (V): N 124.823 124.823 122.233 2.590 RESID 250 (V): HA 5.013 5.013 4.936 0.077 RESID 250 (V): CA 57.420 57.420 61.253 -3.833 RESID 250 (V): CB 31.083 31.083 35.033 -3.950 RESID 250 (V): H 8.864 8.864 8.439 0.425 RESID 251 (K): N 124.108 124.108 124.787 -0.679 RESID 251 (K): HA 4.856 4.856 4.951 -0.095 RESID 251 (K): CA 50.475 50.475 53.094 -2.619 RESID 251 (K): CB 31.807 31.807 35.557 -3.750 RESID 251 (K): H 8.793 8.793 8.565 0.228 RESID 253 (Y): N 125.100 125.100 122.247 2.853 RESID 253 (Y): HA 4.292 4.292 4.435 -0.143 RESID 253 (Y): CA 56.520 56.520 59.306 -2.786 RESID 253 (Y): CB 36.872 36.872 39.615 -2.743 RESID 253 (Y): H 8.458 8.458 8.420 0.038 N HA C CA CB H RESID 58 (E): 4.106 ----- ----- ----- ----- -0.022 RESID 59 (R): 3.777 ----- ----- ----- ----- 0.216 RESID 60 (V): 1.593 -0.097 ----- -3.596 0.264 0.232 RESID 61 (E): 2.437 -0.316 ----- -2.885 -1.159 0.282 RESID 62 (R): 4.746 -0.052 ----- -2.530 1.531 1.179 RESID 63 (Y): 1.490 -0.120 ----- -3.174 -1.701 1.386 RESID 64 (S): -3.779 ----- ----- ----- ----- -0.448 RESID 65 (R): 1.156 -0.211 ----- -1.401 ----- 0.011 RESID 66 (K): -0.240 0.903 ----- -5.012 ----- 0.891 RESID 67 (V): 0.882 -0.663 ----- -2.972 -1.122 0.425 RESID 68 (F): -0.679 ----- ----- ----- -4.336 -1.803 RESID 69 (V): 5.581 0.161 ----- -4.193 -4.762 0.283 RESID 70 (G): -0.201 ----- ----- -4.614 ----- 0.641 RESID 71 (G): -0.078 ----- ----- -1.998 ----- -0.003 RESID 72 (L): -1.279 -0.187 ----- -3.464 -3.559 0.553 RESID 74 (P): ----- -0.029 ----- -3.120 ----- ----- RESID 75 (D): -2.476 -0.735 ----- -4.109 -6.776 0.624 RESID 76 (I): -5.297 0.226 ----- -2.347 ----- -1.332 RESID 77 (D): 1.467 -0.117 ----- -3.502 -4.066 0.217 RESID 78 (E): -2.934 -0.471 ----- -2.823 -2.597 -0.534 RESID 79 (D): 4.903 -0.138 ----- ----- ----- 0.470 RESID 80 (E): 3.160 -0.010 ----- -3.153 -2.755 0.482 RESID 81 (I): 4.052 -0.176 ----- 0.023 -2.463 0.890 RESID 82 (T): -0.234 -0.537 ----- -1.658 -2.940 0.439 RESID 83 (A): 0.023 -0.261 ----- -1.840 -3.017 0.768 RESID 84 (S): -2.003 -0.217 ----- -2.801 -2.991 -0.060 RESID 85 (F): -5.864 0.010 ----- 1.716 ----- -0.647 RESID 86 (R): 1.669 ----- ----- ----- ----- 0.262 RESID 87 (R): 2.325 ----- ----- ----- ----- -0.058 RESID 88 (F): 0.340 -0.196 ----- -0.782 -4.933 -0.144 RESID 89 (G): 2.062 ----- ----- ----- ----- -0.514 RESID 90 (P): ----- -0.269 ----- -2.639 -3.656 ----- RESID 91 (L): 2.005 -0.232 ----- -1.339 -4.740 -0.319 RESID 92 (I): -2.954 -0.162 ----- -3.620 -2.343 -1.118 RESID 93 (V): 4.687 -0.231 ----- ----- ----- 0.059 RESID 94 (D): 5.041 0.151 ----- ----- -0.624 0.400 RESID 95 (W): 1.083 -0.361 ----- ----- ----- -0.097 RESID 98 (K): 7.682 ----- ----- ----- ----- -0.597 RESID 100 (E): -2.976 ----- ----- ----- ----- -0.035 RESID 105 (F): 0.607 ----- ----- ----- ----- -0.728 RESID 108 (K): -1.716 ----- ----- ----- ----- -0.246 RESID 109 (G): -0.576 ----- ----- -1.048 ----- -0.167 RESID 110 (Y): -3.717 0.677 ----- -4.199 -0.401 -1.066 RESID 111 (A): -0.348 -0.356 ----- -4.084 -3.212 0.064 RESID 112 (F): -3.005 ----- ----- ----- ----- 0.853 RESID 113 (L): 3.756 -0.927 ----- -5.118 -7.538 0.654 RESID 114 (L): 11.521 0.210 ----- -3.085 -7.638 0.153 RESID 115 (F): 11.590 ----- ----- ----- ----- 0.902 RESID 116 (Q): 4.508 -0.521 ----- ----- ----- -0.599 RESID 117 (D): -3.015 0.226 ----- ----- ----- 0.509 RESID 118 (E): 0.435 -0.386 ----- ----- ----- 0.746 RESID 119 (S): 2.253 ----- ----- ----- ----- 0.763 RESID 120 (S): 3.023 -0.329 ----- -1.228 -2.360 -0.320 RESID 121 (V): -2.157 -1.022 ----- -3.605 -3.864 -0.253 RESID 122 (Q): -0.506 -0.503 ----- ----- ----- -0.546 RESID 123 (A): -1.824 -0.015 ----- ----- ----- -0.311 RESID 124 (L): 2.786 -1.319 ----- -3.079 -3.290 -0.396 RESID 125 (I): 3.983 -0.432 ----- -1.397 ----- 0.533 RESID 126 (D): 0.108 -0.274 ----- -1.266 -3.869 0.449 RESID 127 (A): 0.201 0.010 ----- -2.716 -0.597 0.083 RESID 128 (C): 1.757 -0.117 ----- 2.399 -3.097 0.175 RESID 129 (I): 0.194 0.055 ----- -4.959 -1.561 0.795 RESID 130 (E): 3.136 0.493 ----- -2.964 -4.881 0.014 RESID 131 (E): 7.670 -0.097 ----- -1.740 -3.448 0.344 RESID 133 (G): 0.693 ----- ----- -2.373 ----- 0.401 RESID 134 (K): 5.743 -0.006 ----- -3.762 -0.271 0.638 RESID 135 (L): 3.443 ----- ----- ----- ----- -0.154 RESID 136 (Y): -0.023 0.304 ----- -3.248 -2.690 0.228 RESID 137 (L): 2.371 -0.071 ----- -2.455 -1.591 -0.246 RESID 138 (C): 2.536 0.370 ----- -1.080 -1.624 -0.477 RESID 139 (V): -0.725 0.333 ----- -6.224 0.009 0.577 RESID 140 (S): 3.663 0.620 ----- -4.192 0.974 0.116 RESID 141 (S): 4.629 ----- ----- ----- ----- 1.176 RESID 142 (P): ----- -0.388 ----- -0.520 -2.848 ----- RESID 143 (T): -7.902 ----- ----- ----- ----- -0.517 RESID 144 (I): 3.913 -0.133 ----- -2.626 -3.446 -0.175 RESID 145 (K): -1.510 -0.082 ----- -5.322 -4.997 -0.176 RESID 146 (D): -1.517 -0.937 ----- -1.872 -4.217 0.050 RESID 147 (K): 3.633 ----- ----- ----- ----- 0.319 RESID 149 (V): 9.013 -0.005 ----- ----- -4.633 0.899 RESID 150 (Q): -1.771 ----- ----- ----- -3.328 -0.283 RESID 151 (I): 3.314 ----- ----- ----- -8.681 -0.300 RESID 152 (R): 4.797 0.228 ----- -4.338 -2.245 1.134 RESID 153 (P): ----- -0.336 ----- -3.453 -3.079 ----- RESID 154 (W): 4.926 0.059 ----- -2.654 -3.828 2.556 RESID 155 (N): 6.792 -0.275 ----- -2.736 -2.424 0.839 RESID 156 (L): -1.126 -0.295 ----- -2.712 -3.576 -0.014 RESID 157 (S): -1.066 -0.065 ----- -2.840 -2.908 0.239 RESID 158 (D): -1.699 0.334 ----- -3.372 -2.980 0.121 RESID 159 (S): -1.303 0.060 ----- -2.822 -2.788 -0.032 RESID 160 (D): -0.430 0.372 ----- -1.564 1.305 -0.034 RESID 161 (F): -3.610 -0.018 ----- ----- -2.718 -0.132 RESID 162 (V): 7.672 -0.718 ----- -3.082 -6.838 -0.340 RESID 163 (M): 4.318 -0.923 ----- -3.001 -2.739 -1.546 RESID 164 (D): 0.460 -0.134 ----- ----- -3.672 -0.676 RESID 166 (S): 2.137 -0.007 ----- -2.510 -2.868 0.064 RESID 167 (Q): 1.565 -0.158 ----- ----- -4.707 -0.643 RESID 168 (P): ----- -0.252 ----- -3.570 -3.566 ----- RESID 169 (L): 1.950 -0.569 ----- -3.144 -4.560 0.008 RESID 170 (D): 1.116 ----- ----- ----- ----- 0.211 RESID 171 (P): ----- -0.395 ----- -2.728 -2.823 ----- RESID 172 (R): -1.952 -0.193 ----- -2.580 -3.257 -0.584 RESID 173 (K): 1.054 -1.210 ----- -3.115 -3.900 -0.461 RESID 174 (T): 0.275 0.817 ----- -4.788 -3.337 -0.659 RESID 175 (I): -1.933 0.401 ----- -3.737 -6.104 0.255 RESID 176 (F): -1.258 -0.188 ----- -2.035 -4.062 -0.074 RESID 177 (V): 1.723 0.147 ----- -3.822 -5.069 0.279 RESID 178 (G): 1.058 ----- ----- -1.891 ----- 0.345 RESID 179 (G): 5.064 ----- ----- -2.709 ----- -0.482 RESID 180 (V): 1.952 -1.044 ----- -2.396 -2.007 -0.900 RESID 181 (P): ----- -0.197 ----- -4.729 ----- ----- RESID 182 (R): 6.705 ----- ----- ----- ----- 0.757 RESID 183 (P): ----- 0.136 ----- -2.848 -2.525 ----- RESID 184 (L): 1.336 -1.049 ----- -0.235 -4.068 -0.322 RESID 185 (R): 2.401 0.068 ----- ----- ----- -0.569 RESID 186 (A): 6.347 -0.285 ----- 0.945 -2.301 0.581 RESID 187 (V): -3.585 -0.791 ----- -5.204 -4.331 0.638 RESID 188 (E): 1.989 -0.539 ----- -3.410 -2.693 -2.475 RESID 189 (L): -0.444 -0.375 ----- -1.960 -3.721 -0.118 RESID 190 (A): -1.083 -0.315 ----- -2.075 -3.099 0.771 RESID 191 (M): -0.750 -0.391 ----- -2.306 -3.240 0.255 RESID 192 (I): 2.691 -0.305 ----- -2.025 -1.358 0.763 RESID 193 (M): -1.739 0.103 ----- -2.653 -2.057 -0.004 RESID 194 (D): 4.950 -0.734 ----- 0.269 -1.220 1.131 RESID 195 (R): 0.582 -0.199 ----- -2.273 -3.550 0.279 RESID 196 (L): 3.380 -0.574 ----- -1.603 -2.129 -0.437 RESID 197 (Y): -3.091 -0.042 ----- -2.902 -0.845 0.445 RESID 198 (G): 3.915 ----- ----- -3.201 ----- -0.237 RESID 199 (G): -7.116 ----- ----- -0.190 ----- -1.062 RESID 200 (V): 4.987 -0.155 ----- 0.233 -6.049 0.349 RESID 201 (C): -4.725 0.234 ----- -3.939 -3.469 0.012 RESID 202 (Y): 9.334 0.205 ----- -2.430 -1.892 0.018 RESID 203 (A): 3.254 -0.233 ----- -3.192 -2.131 0.596 RESID 204 (G): 2.792 ----- ----- -4.281 ----- 0.623 RESID 205 (I): 5.629 ----- ----- ----- -2.596 0.874 RESID 206 (D): 5.248 -0.219 ----- -2.839 -4.351 0.454 RESID 207 (T): 0.430 0.175 ----- ----- -2.669 -0.052 RESID 208 (D): 1.842 -0.287 ----- -1.294 -3.582 -0.005 RESID 210 (E): -1.607 -0.020 ----- -2.730 -2.976 -0.935 RESID 211 (L): 6.955 -0.520 ----- -3.287 ----- 2.257 RESID 212 (K): 4.067 0.025 ----- -3.835 ----- -0.230 RESID 213 (Y): 0.369 ----- ----- ----- ----- -0.131 RESID 215 (K): -2.644 -0.132 ----- -2.125 ----- 0.111 RESID 216 (G): 1.267 ----- ----- -1.836 ----- 0.652 RESID 217 (A): -0.662 1.070 ----- ----- ----- -0.892 RESID 218 (G): 1.763 ----- ----- -2.791 ----- 0.421 RESID 219 (R): 2.990 0.443 ----- -3.725 -1.821 0.107 RESID 220 (V): 1.041 -0.264 ----- -2.894 ----- -0.451 RESID 221 (A): 5.978 -0.109 ----- -3.968 -1.529 -0.075 RESID 222 (F): 3.131 0.533 ----- -2.026 1.423 0.052 RESID 223 (S): -5.396 1.737 ----- -3.621 0.270 2.063 RESID 224 (N): -2.131 0.241 ----- -3.969 ----- -1.017 RESID 226 (Q): -1.998 -0.214 ----- -1.187 -3.433 -0.750 RESID 227 (S): 6.449 -0.397 ----- -0.678 -1.917 -0.065 RESID 228 (Y): -2.554 -1.009 ----- -2.405 -2.228 -1.608 RESID 229 (I): -0.843 0.236 ----- -3.415 -2.069 1.211 RESID 230 (A): 4.222 -0.075 ----- ----- ----- 0.404 RESID 231 (A): 3.219 -1.463 ----- -2.063 -4.323 -0.167 RESID 232 (I): -5.797 -0.484 ----- -2.409 -4.464 -0.276 RESID 233 (S): 1.739 -0.322 ----- -1.644 -3.038 0.457 RESID 234 (A): 1.448 -0.238 ----- -1.223 -0.933 -0.293 RESID 235 (R): -4.244 -0.395 ----- 0.119 -3.712 -0.307 RESID 236 (F): 2.302 0.735 ----- -3.528 -3.703 0.744 RESID 237 (V): 4.730 -0.197 ----- -2.970 -0.939 0.549 RESID 238 (Q): 7.438 0.201 ----- -5.592 -3.506 0.062 RESID 239 (L): 8.095 0.159 ----- -4.592 -2.836 1.189 RESID 240 (Q): -2.826 0.372 ----- -3.591 -2.743 -0.717 RESID 241 (H): 1.532 -0.371 ----- -1.550 -1.963 -0.420 RESID 244 (I): 2.379 -0.436 ----- -1.987 -6.235 0.585 RESID 245 (D): 6.302 -0.084 ----- -2.586 -5.998 -0.049 RESID 246 (K): 7.757 0.468 ----- -6.221 2.623 -0.419 RESID 247 (R): 8.586 -0.038 ----- -1.906 -3.392 0.279 RESID 248 (V): 2.342 0.320 ----- -3.807 -4.178 0.500 RESID 249 (E): 2.416 -0.337 ----- -3.337 -4.437 -0.058 RESID 250 (V): 2.590 0.077 ----- -3.833 -3.950 0.425 RESID 251 (K): -0.679 -0.095 ----- -2.619 -3.750 0.228 RESID 253 (Y): 2.853 -0.143 ----- -2.786 -2.743 0.038 DATA CS_STAT_INFO N RMS: 3.843 ppm Count: 169 Average Difference: -1.513 +/- 3.543 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 164 Average Difference: 0.139 +/- 0.441 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: 3.054 ppm Count: 136 Average Difference: 2.706 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 3.525 ppm Count: 124 Average Difference: 3.015 +/- 1.835 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 169 Average Difference: -0.081 +/- 0.676 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.898 -4.539 RESID 58 (E): N 121.271 121.271 119.540 1.731 RESID 58 (E): H 8.290 8.290 8.177 0.113 RESID 59 (R): N 123.406 123.406 121.718 1.688 RESID 59 (R): H 8.218 8.218 8.323 -0.105 RESID 60 (V): N 124.100 124.100 120.717 3.383 RESID 60 (V): HA 3.993 3.993 4.383 -0.390 RESID 60 (V): CA 58.790 58.790 61.634 -2.844 RESID 60 (V): CB 29.699 29.699 34.812 -5.113 RESID 60 (V): H 8.076 8.076 8.186 -0.110 RESID 61 (E): N 125.900 125.900 124.753 1.147 RESID 61 (E): HA 4.107 4.107 4.201 -0.094 RESID 61 (E): CA 53.580 53.580 57.140 -3.560 RESID 61 (E): CB 27.290 27.290 30.043 -2.753 RESID 61 (E): H 8.305 8.305 8.633 -0.328 RESID 62 (R): N 123.400 123.400 116.204 7.196 RESID 62 (R): HA 4.225 4.225 4.377 -0.152 RESID 62 (R): CA 52.600 52.600 55.262 -2.662 RESID 62 (R): CB 30.054 30.054 32.040 -1.986 RESID 62 (R): H 8.794 8.794 7.727 1.067 RESID 63 (Y): N 120.324 120.324 115.028 5.296 RESID 63 (Y): HA 5.524 5.524 4.900 0.624 RESID 63 (Y): CA 53.450 53.450 54.231 -0.781 RESID 63 (Y): CB 39.989 39.989 38.618 1.371 RESID 63 (Y): H 8.714 8.714 8.675 0.039 RESID 64 (S): N 111.734 111.734 117.683 -5.949 RESID 64 (S): H 8.518 8.518 8.344 0.174 RESID 65 (R): N 126.831 126.831 127.516 -0.685 RESID 65 (R): HA 4.075 4.075 4.193 -0.118 RESID 65 (R): CA 55.910 55.910 57.305 -1.395 RESID 65 (R): H 8.835 8.835 8.769 0.066 RESID 66 (K): N 121.273 121.273 121.960 -0.687 RESID 66 (K): HA 5.162 5.162 4.533 0.629 RESID 66 (K): CA 51.730 51.730 56.900 -5.170 RESID 66 (K): H 8.170 8.170 7.346 0.824 RESID 67 (V): N 127.500 127.500 125.861 1.639 RESID 67 (V): HA 4.258 4.258 4.746 -0.488 RESID 67 (V): CA 58.100 58.100 61.206 -3.106 RESID 67 (V): CB 33.200 33.200 34.670 -1.470 RESID 67 (V): H 9.276 9.276 8.885 0.391 RESID 68 (F): N 128.235 128.235 129.078 -0.843 RESID 68 (F): CB 37.065 37.065 42.160 -5.095 RESID 68 (F): H 7.362 7.362 8.496 -1.134 RESID 69 (V): N 127.600 127.600 124.052 3.548 RESID 69 (V): HA 5.073 5.073 4.823 0.250 RESID 69 (V): CA 55.842 55.842 60.284 -4.442 RESID 69 (V): CB 30.605 30.605 33.413 -2.808 RESID 69 (V): H 8.008 8.008 7.872 0.136 RESID 70 (G): N 110.749 110.749 114.275 -3.526 RESID 70 (G): CA 41.222 41.222 44.764 -3.542 RESID 70 (G): H 8.728 8.728 8.175 0.553 RESID 71 (G): N 109.222 109.222 108.573 0.649 RESID 71 (G): CA 42.774 42.774 44.720 -1.946 RESID 71 (G): H 7.905 7.905 7.579 0.326 RESID 72 (L): N 119.900 119.900 124.000 -4.100 RESID 72 (L): HA 3.945 3.945 4.665 -0.720 RESID 72 (L): CA 50.380 50.380 51.951 -1.571 RESID 72 (L): CB 37.845 37.845 46.174 -8.329 RESID 72 (L): H 8.340 8.340 7.963 0.377 RESID 74 (P): HA 4.199 4.199 4.325 -0.126 RESID 74 (P): CA 60.806 60.806 64.447 -3.641 RESID 75 (D): N 115.230 115.230 115.951 -0.721 RESID 75 (D): HA 3.923 3.923 4.961 -1.038 RESID 75 (D): CA 49.240 49.240 52.965 -3.725 RESID 75 (D): CB 35.792 35.792 43.020 -7.228 RESID 75 (D): H 8.196 8.196 7.698 0.498 RESID 76 (I): N 119.108 119.108 125.292 -6.184 RESID 76 (I): HA 4.485 4.485 4.341 0.144 RESID 76 (I): CA 57.170 57.170 59.162 -1.992 RESID 76 (I): H 6.844 6.844 7.819 -0.975 RESID 77 (D): N 125.800 125.800 124.120 1.680 RESID 77 (D): HA 4.815 4.815 5.018 -0.203 RESID 77 (D): CA 48.730 48.730 52.273 -3.542 RESID 77 (D): CB 39.543 39.543 43.637 -4.094 RESID 77 (D): H 8.060 8.060 8.039 0.021 RESID 78 (E): N 118.813 118.813 121.636 -2.823 RESID 78 (E): HA 3.763 3.763 4.135 -0.372 RESID 78 (E): CA 57.470 57.470 60.208 -2.738 RESID 78 (E): CB 27.327 27.327 30.023 -2.696 RESID 78 (E): H 8.575 8.575 9.070 -0.495 RESID 79 (D): N 122.700 122.700 117.709 4.991 RESID 79 (D): HA 4.342 4.342 4.467 -0.125 RESID 79 (D): H 8.460 8.460 7.976 0.484 RESID 80 (E): N 123.900 123.900 120.788 3.112 RESID 80 (E): HA 4.151 4.151 4.186 -0.035 RESID 80 (E): CA 55.570 55.570 58.724 -3.154 RESID 80 (E): CB 26.852 26.852 29.659 -2.807 RESID 80 (E): H 8.473 8.473 7.977 0.496 RESID 81 (I): N 123.203 123.203 119.006 4.197 RESID 81 (I): HA 3.524 3.524 3.914 -0.390 RESID 81 (I): CA 63.642 63.642 63.499 0.143 RESID 81 (I): CB 34.980 34.980 37.678 -2.698 RESID 81 (I): H 8.761 8.761 7.770 0.991 RESID 82 (T): N 116.713 116.713 116.631 0.082 RESID 82 (T): HA 3.575 3.575 4.111 -0.536 RESID 82 (T): CA 65.120 65.120 66.396 -1.276 RESID 82 (T): CB 65.487 65.487 68.648 -3.161 RESID 82 (T): H 8.356 8.356 7.808 0.548 RESID 83 (A): N 122.171 122.171 122.320 -0.149 RESID 83 (A): HA 3.923 3.923 4.272 -0.349 RESID 83 (A): CA 52.224 52.224 53.867 -1.643 RESID 83 (A): CB 15.333 15.333 18.289 -2.956 RESID 83 (A): H 8.202 8.202 7.466 0.736 RESID 84 (S): N 113.950 113.950 116.377 -2.427 RESID 84 (S): HA 4.127 4.127 4.423 -0.296 RESID 84 (S): CA 58.935 58.935 61.339 -2.404 RESID 84 (S): CB 60.477 60.477 63.771 -3.294 RESID 84 (S): H 7.748 7.748 7.904 -0.156 RESID 85 (F): N 115.524 115.524 119.777 -4.253 RESID 85 (F): HA 4.812 4.812 4.924 -0.112 RESID 85 (F): CA 56.301 56.301 54.583 1.718 RESID 85 (F): H 7.443 7.443 8.005 -0.562 RESID 86 (R): N 122.590 122.590 121.414 1.176 RESID 86 (R): H 8.087 8.087 7.787 0.300 RESID 87 (R): N 118.400 118.400 117.381 1.019 RESID 87 (R): H 7.807 7.807 8.220 -0.413 RESID 88 (F): N 119.507 119.507 118.977 0.530 RESID 88 (F): HA 4.457 4.457 4.766 -0.309 RESID 88 (F): CA 56.130 56.130 56.277 -0.147 RESID 88 (F): CB 35.540 35.540 42.030 -6.490 RESID 88 (F): H 7.627 7.627 7.791 -0.164 RESID 89 (G): N 111.571 111.571 110.044 1.527 RESID 89 (G): H 7.645 7.645 8.775 -1.130 RESID 90 (P): HA 4.228 4.228 4.441 -0.213 RESID 90 (P): CA 60.609 60.609 63.349 -2.740 RESID 90 (P): CB 28.992 28.992 32.531 -3.539 RESID 91 (L): N 121.878 121.878 116.509 5.369 RESID 91 (L): HA 4.968 4.968 4.173 0.795 RESID 91 (L): CA 52.490 52.490 52.569 -0.079 RESID 91 (L): CB 40.648 40.648 44.175 -3.527 RESID 91 (L): H 7.992 7.992 7.545 0.447 RESID 92 (I): N 116.400 116.400 120.069 -3.669 RESID 92 (I): HA 4.288 4.288 4.484 -0.196 RESID 92 (I): CA 56.923 56.923 58.762 -1.839 RESID 92 (I): CB 38.873 38.873 42.446 -3.573 RESID 92 (I): H 7.601 7.601 7.770 -0.169 RESID 93 (V): N 123.826 123.826 121.787 2.039 RESID 93 (V): HA 4.626 4.626 4.587 0.039 RESID 93 (V): H 8.412 8.412 8.238 0.174 RESID 94 (D): N 126.401 126.401 121.036 5.365 RESID 94 (D): HA 4.635 4.635 4.534 0.101 RESID 94 (D): CB 43.133 43.133 44.454 -1.321 RESID 94 (D): H 9.072 9.072 8.172 0.900 RESID 95 (W): N 118.737 118.737 123.179 -4.442 RESID 95 (W): HA 4.782 4.782 5.168 -0.386 RESID 95 (W): H 7.724 7.724 8.303 -0.579 RESID 98 (K): N 124.200 124.200 122.055 2.145 RESID 98 (K): H 7.734 7.734 7.910 -0.176 RESID 100 (E): N 117.500 117.500 119.172 -1.672 RESID 100 (E): H 8.040 8.040 8.583 -0.543 RESID 105 (F): N 118.793 118.793 121.154 -2.361 RESID 105 (F): H 7.483 7.483 8.449 -0.966 RESID 108 (K): N 117.810 117.810 118.126 -0.316 RESID 108 (K): H 8.146 8.146 8.214 -0.068 RESID 109 (G): N 106.220 106.220 108.800 -2.580 RESID 109 (G): CA 43.230 43.230 45.097 -1.867 RESID 109 (G): H 7.186 7.186 7.843 -0.657 RESID 110 (Y): N 115.198 115.198 116.324 -1.126 RESID 110 (Y): HA 5.310 5.310 5.211 0.099 RESID 110 (Y): CA 51.670 51.670 55.686 -4.016 RESID 110 (Y): CB 38.773 38.773 41.050 -2.277 RESID 110 (Y): H 6.865 6.865 7.822 -0.957 RESID 111 (A): N 120.226 120.226 120.538 -0.312 RESID 111 (A): HA 4.269 4.269 4.615 -0.346 RESID 111 (A): CA 47.309 47.309 51.476 -4.167 RESID 111 (A): CB 19.454 19.454 22.319 -2.865 RESID 111 (A): H 8.583 8.583 8.347 0.236 RESID 112 (F): N 114.600 114.600 116.590 -1.990 RESID 112 (F): H 9.000 9.000 8.494 0.506 RESID 113 (L): N 121.652 121.652 119.395 2.257 RESID 113 (L): HA 4.274 4.274 5.248 -0.974 RESID 113 (L): CA 49.340 49.340 53.503 -4.163 RESID 113 (L): CB 37.780 37.780 46.229 -8.449 RESID 113 (L): H 9.131 9.131 9.035 0.096 RESID 114 (L): N 124.996 124.996 114.826 10.170 RESID 114 (L): HA 4.768 4.768 5.423 -0.655 RESID 114 (L): CA 50.230 50.230 53.871 -3.641 RESID 114 (L): CB 37.780 37.780 45.120 -7.340 RESID 114 (L): H 8.770 8.770 8.169 0.601 RESID 115 (F): N 125.100 125.100 118.751 6.349 RESID 115 (F): H 8.474 8.474 7.860 0.614 RESID 116 (Q): N 122.313 122.313 119.247 3.066 RESID 116 (Q): HA 3.894 3.894 4.302 -0.408 RESID 116 (Q): H 8.074 8.074 9.082 -1.008 RESID 117 (D): N 117.800 117.800 118.116 -0.316 RESID 117 (D): HA 4.948 4.948 4.867 0.081 RESID 117 (D): H 8.815 8.815 7.980 0.835 RESID 118 (E): N 126.573 126.573 120.813 5.760 RESID 118 (E): HA 3.708 3.708 4.515 -0.807 RESID 118 (E): H 9.228 9.228 8.798 0.430 RESID 119 (S): N 116.603 116.603 116.289 0.314 RESID 119 (S): H 8.842 8.842 8.519 0.323 RESID 120 (S): N 120.418 120.418 117.613 2.805 RESID 120 (S): HA 4.055 4.055 4.320 -0.265 RESID 120 (S): CA 58.870 58.870 61.077 -2.207 RESID 120 (S): CB 60.604 60.604 62.996 -2.392 RESID 120 (S): H 7.585 7.585 8.557 -0.972 RESID 121 (V): N 120.811 120.811 119.823 0.988 RESID 121 (V): HA 2.784 2.784 3.934 -1.150 RESID 121 (V): CA 63.281 63.281 65.987 -2.706 RESID 121 (V): CB 27.795 27.795 31.058 -3.263 RESID 121 (V): H 7.278 7.278 8.105 -0.828 RESID 122 (Q): N 117.760 117.760 119.744 -1.984 RESID 122 (Q): HA 3.598 3.598 4.252 -0.654 RESID 122 (Q): H 7.085 7.085 7.982 -0.897 RESID 123 (A): N 120.859 120.859 122.711 -1.852 RESID 123 (A): HA 4.038 4.038 4.088 -0.050 RESID 123 (A): H 7.189 7.189 7.691 -0.502 RESID 124 (L): N 121.200 121.200 118.965 2.235 RESID 124 (L): HA 2.632 2.632 4.005 -1.373 RESID 124 (L): CA 54.190 54.190 57.076 -2.886 RESID 124 (L): CB 37.795 37.795 41.395 -3.600 RESID 124 (L): H 7.422 7.422 7.801 -0.379 RESID 125 (I): N 121.069 121.069 117.016 4.053 RESID 125 (I): HA 3.353 3.353 3.622 -0.269 RESID 125 (I): CA 62.708 62.708 64.612 -1.904 RESID 125 (I): H 7.998 7.998 7.289 0.709 RESID 126 (D): N 119.629 119.629 118.905 0.724 RESID 126 (D): HA 4.268 4.268 4.504 -0.236 RESID 126 (D): CA 53.740 53.740 55.309 -1.569 RESID 126 (D): CB 37.669 37.669 41.557 -3.888 RESID 126 (D): H 8.093 8.093 7.591 0.502 RESID 127 (A): N 121.521 121.521 121.002 0.519 RESID 127 (A): HA 4.375 4.375 4.216 0.159 RESID 127 (A): CA 49.382 49.382 53.209 -3.827 RESID 127 (A): CB 17.572 17.572 18.660 -1.088 RESID 127 (A): H 7.401 7.401 7.455 -0.054 RESID 128 (C): N 117.604 117.604 115.964 1.640 RESID 128 (C): HA 4.513 4.513 4.939 -0.426 RESID 128 (C): CA 58.740 58.740 58.127 0.614 RESID 128 (C): CB 27.155 27.155 30.535 -3.380 RESID 128 (C): H 7.317 7.317 7.255 0.062 RESID 129 (I): N 121.508 121.508 121.089 0.419 RESID 129 (I): HA 4.278 4.278 4.318 -0.040 RESID 129 (I): CA 57.170 57.170 61.131 -3.961 RESID 129 (I): CB 37.118 37.118 39.441 -2.323 RESID 129 (I): H 8.959 8.959 8.171 0.788 RESID 130 (E): N 127.148 127.148 124.332 2.816 RESID 130 (E): HA 5.313 5.313 4.768 0.545 RESID 130 (E): CA 51.701 51.701 54.461 -2.760 RESID 130 (E): CB 28.511 28.511 32.740 -4.229 RESID 130 (E): H 8.393 8.393 8.281 0.112 RESID 131 (E): N 127.652 127.652 119.279 8.373 RESID 131 (E): HA 4.456 4.456 4.519 -0.063 RESID 131 (E): CA 53.082 53.082 55.181 -2.099 RESID 131 (E): CB 29.669 29.669 32.544 -2.875 RESID 131 (E): H 9.126 9.126 8.387 0.739 RESID 133 (G): N 104.859 104.859 105.813 -0.954 RESID 133 (G): CA 42.577 42.577 45.209 -2.632 RESID 133 (G): H 8.791 8.791 8.185 0.606 RESID 134 (K): N 122.658 122.658 116.156 6.502 RESID 134 (K): HA 4.407 4.407 4.455 -0.048 RESID 134 (K): CA 51.842 51.842 55.315 -3.473 RESID 134 (K): CB 33.345 33.345 34.257 -0.912 RESID 134 (K): H 7.808 7.808 7.200 0.608 RESID 135 (L): N 121.163 121.163 118.642 2.521 RESID 135 (L): H 8.109 8.109 8.481 -0.372 RESID 136 (Y): N 117.663 117.663 117.603 0.060 RESID 136 (Y): HA 5.690 5.690 5.247 0.443 RESID 136 (Y): CA 53.749 53.749 57.259 -3.510 RESID 136 (Y): CB 39.997 39.997 42.764 -2.767 RESID 136 (Y): H 8.893 8.893 8.773 0.120 RESID 137 (L): N 122.600 122.600 122.183 0.417 RESID 137 (L): HA 4.698 4.698 4.595 0.103 RESID 137 (L): CA 50.890 50.890 53.029 -2.139 RESID 137 (L): CB 43.361 43.361 44.551 -1.190 RESID 137 (L): H 8.672 8.672 8.972 -0.300 RESID 138 (C): N 122.716 122.716 125.947 -3.231 RESID 138 (C): HA 4.979 4.979 4.783 0.196 RESID 138 (C): CA 56.767 56.767 58.680 -1.913 RESID 138 (C): CB 25.374 25.374 26.387 -1.013 RESID 138 (C): H 8.351 8.351 8.409 -0.058 RESID 139 (V): N 120.003 120.003 125.945 -5.942 RESID 139 (V): HA 4.358 4.358 4.411 -0.053 RESID 139 (V): CA 57.270 57.270 61.905 -4.635 RESID 139 (V): CB 32.351 32.351 35.201 -2.850 RESID 139 (V): H 8.504 8.504 8.227 0.277 RESID 140 (S): N 117.330 117.330 120.724 -3.394 RESID 140 (S): HA 5.279 5.279 4.825 0.454 RESID 140 (S): CA 54.327 54.327 58.408 -4.081 RESID 140 (S): CB 62.714 62.714 63.494 -0.780 RESID 140 (S): H 8.230 8.230 8.596 -0.366 RESID 141 (S): N 123.696 123.696 121.612 2.084 RESID 141 (S): H 9.237 9.237 8.540 0.697 RESID 142 (P): HA 4.152 4.152 4.482 -0.330 RESID 142 (P): CA 62.677 62.677 63.181 -0.504 RESID 142 (P): CB 29.152 29.152 32.469 -3.317 RESID 143 (T): N 104.358 104.358 110.550 -6.192 RESID 143 (T): H 7.663 7.663 8.469 -0.806 RESID 144 (I): N 125.490 125.490 115.807 9.683 RESID 144 (I): HA 4.176 4.176 4.162 0.014 RESID 144 (I): CA 57.360 57.360 61.414 -4.054 RESID 144 (I): CB 36.030 36.030 37.252 -1.222 RESID 144 (I): H 7.465 7.465 7.598 -0.133 RESID 145 (K): N 125.943 125.943 119.135 6.808 RESID 145 (K): HA 4.402 4.402 3.865 0.537 RESID 145 (K): CA 51.420 51.420 57.200 -5.780 RESID 145 (K): CB 29.784 29.784 29.645 0.139 RESID 145 (K): H 8.266 8.266 7.684 0.582 RESID 146 (D): N 123.335 123.335 118.898 4.437 RESID 146 (D): HA 3.794 3.794 4.197 -0.403 RESID 146 (D): CA 52.220 52.220 55.679 -3.459 RESID 146 (D): CB 36.573 36.573 40.509 -3.936 RESID 146 (D): H 8.676 8.676 8.677 -0.001 RESID 147 (K): N 123.100 123.100 118.140 4.960 RESID 147 (K): H 8.487 8.487 7.973 0.514 RESID 149 (V): N 124.600 124.600 113.931 10.669 RESID 149 (V): HA 4.626 4.626 4.640 -0.014 RESID 149 (V): CB 29.903 29.903 34.981 -5.078 RESID 149 (V): H 9.108 9.108 8.119 0.989 RESID 150 (Q): N 124.500 124.500 123.928 0.572 RESID 150 (Q): CB 26.432 26.432 30.068 -3.636 RESID 150 (Q): H 8.518 8.518 8.733 -0.215 RESID 151 (I): N 128.000 128.000 124.423 3.577 RESID 151 (I): CB 34.305 34.305 41.988 -7.683 RESID 151 (I): H 8.402 8.402 8.652 -0.250 RESID 152 (R): N 127.200 127.200 123.338 3.862 RESID 152 (R): HA 5.146 5.146 4.926 0.220 RESID 152 (R): CA 49.680 49.680 54.220 -4.540 RESID 152 (R): CB 29.767 29.767 33.104 -3.337 RESID 152 (R): H 9.351 9.351 8.484 0.867 RESID 153 (P): HA 5.021 5.021 5.521 -0.500 RESID 153 (P): CA 59.003 59.003 61.667 -2.664 RESID 153 (P): CB 30.357 30.357 32.775 -2.417 RESID 154 (W): N 125.145 125.145 120.969 4.176 RESID 154 (W): HA 5.030 5.030 4.832 0.198 RESID 154 (W): CA 53.310 53.310 56.209 -2.899 RESID 154 (W): CB 29.024 29.024 32.516 -3.492 RESID 154 (W): H 10.691 10.691 7.742 2.949 RESID 155 (N): N 129.000 129.000 125.931 3.069 RESID 155 (N): HA 4.451 4.451 4.548 -0.097 RESID 155 (N): CA 49.450 49.450 52.847 -3.397 RESID 155 (N): CB 35.636 35.636 37.040 -1.404 RESID 155 (N): H 8.148 8.148 8.195 -0.047 RESID 156 (L): N 124.700 124.700 115.408 9.292 RESID 156 (L): HA 4.121 4.121 4.365 -0.244 RESID 156 (L): CA 54.280 54.280 56.383 -2.103 RESID 156 (L): CB 38.090 38.090 40.947 -2.857 RESID 156 (L): H 8.275 8.275 7.823 0.452 RESID 157 (S): N 113.315 113.315 113.195 0.120 RESID 157 (S): HA 4.210 4.210 4.607 -0.397 RESID 157 (S): CA 57.310 57.310 58.169 -0.859 RESID 157 (S): CB 60.121 60.121 63.934 -3.813 RESID 157 (S): H 8.505 8.505 7.697 0.808 RESID 158 (D): N 120.177 120.177 120.662 -0.485 RESID 158 (D): HA 4.830 4.830 4.609 0.221 RESID 158 (D): CA 52.414 52.414 54.312 -1.897 RESID 158 (D): CB 37.319 37.319 42.137 -4.818 RESID 158 (D): H 7.715 7.715 7.804 -0.089 RESID 159 (S): N 112.200 112.200 117.632 -5.432 RESID 159 (S): HA 4.420 4.420 4.269 0.151 RESID 159 (S): CA 57.730 57.730 59.721 -1.990 RESID 159 (S): CB 61.028 61.028 62.000 -0.972 RESID 159 (S): H 7.582 7.582 7.727 -0.145 RESID 160 (D): N 119.564 119.564 119.809 -0.245 RESID 160 (D): HA 5.259 5.259 4.717 0.542 RESID 160 (D): CA 51.530 51.530 52.971 -1.441 RESID 160 (D): CB 43.621 43.621 42.918 0.703 RESID 160 (D): H 7.300 7.300 7.077 0.223 RESID 161 (F): N 121.500 121.500 126.141 -4.641 RESID 161 (F): HA 4.569 4.569 4.718 -0.149 RESID 161 (F): CB 38.575 38.575 41.566 -2.991 RESID 161 (F): H 8.699 8.699 8.885 -0.186 RESID 162 (V): N 129.301 129.301 119.576 9.725 RESID 162 (V): HA 3.832 3.832 4.591 -0.759 RESID 162 (V): CA 58.855 58.855 60.115 -1.260 RESID 162 (V): CB 28.671 28.671 33.602 -4.931 RESID 162 (V): H 8.020 8.020 8.429 -0.409 RESID 163 (M): N 128.410 128.410 120.253 8.157 RESID 163 (M): HA 3.818 3.818 4.667 -0.849 RESID 163 (M): CA 53.767 53.767 54.542 -0.776 RESID 163 (M): CB 31.896 31.896 33.790 -1.894 RESID 163 (M): H 7.214 7.214 8.860 -1.646 RESID 164 (D): N 116.727 116.727 121.931 -5.204 RESID 164 (D): HA 4.582 4.582 4.576 0.006 RESID 164 (D): CB 38.718 38.718 42.225 -3.507 RESID 164 (D): H 7.721 7.721 7.811 -0.090 RESID 166 (S): N 116.619 116.619 115.388 1.231 RESID 166 (S): HA 4.194 4.194 4.562 -0.368 RESID 166 (S): CA 56.808 56.808 59.246 -2.438 RESID 166 (S): CB 60.731 60.731 64.809 -4.078 RESID 166 (S): H 8.310 8.310 8.499 -0.189 RESID 167 (Q): N 121.164 121.164 121.414 -0.250 RESID 167 (Q): HA 4.612 4.612 4.757 -0.145 RESID 167 (Q): CB 26.455 26.455 30.316 -3.861 RESID 167 (Q): H 6.936 6.936 8.498 -1.562 RESID 168 (P): HA 4.191 4.191 4.415 -0.224 RESID 168 (P): CA 58.869 58.869 62.748 -3.879 RESID 168 (P): CB 28.862 28.862 32.328 -3.466 RESID 169 (L): N 123.552 123.552 122.008 1.544 RESID 169 (L): HA 3.758 3.758 4.219 -0.461 RESID 169 (L): CA 51.798 51.798 56.021 -4.223 RESID 169 (L): CB 37.603 37.603 41.835 -4.232 RESID 169 (L): H 8.168 8.168 8.313 -0.145 RESID 170 (D): N 125.918 125.918 124.872 1.046 RESID 170 (D): H 8.414 8.414 8.086 0.328 RESID 171 (P): HA 4.082 4.082 4.369 -0.287 RESID 171 (P): CA 62.190 62.190 64.498 -2.308 RESID 171 (P): CB 29.457 29.457 32.225 -2.768 RESID 172 (R): N 114.928 114.928 117.742 -2.814 RESID 172 (R): HA 4.050 4.050 4.230 -0.180 RESID 172 (R): CA 54.401 54.401 57.042 -2.641 RESID 172 (R): CB 26.160 26.160 29.788 -3.628 RESID 172 (R): H 7.914 7.914 8.714 -0.800 RESID 173 (K): N 117.412 117.412 117.308 0.104 RESID 173 (K): HA 3.282 3.282 4.536 -1.254 RESID 173 (K): CA 52.416 52.416 54.347 -1.931 RESID 173 (K): CB 30.367 30.367 32.407 -2.040 RESID 173 (K): H 7.401 7.401 7.810 -0.409 RESID 174 (T): N 116.695 116.695 116.764 -0.069 RESID 174 (T): HA 5.483 5.483 4.368 1.115 RESID 174 (T): CA 58.529 58.529 64.271 -5.742 RESID 174 (T): CB 66.690 66.690 69.838 -3.148 RESID 174 (T): H 6.913 6.913 7.207 -0.294 RESID 175 (I): N 119.419 119.419 122.601 -3.182 RESID 175 (I): HA 5.138 5.138 4.623 0.515 RESID 175 (I): CA 56.590 56.590 60.321 -3.731 RESID 175 (I): CB 36.499 36.499 42.637 -6.138 RESID 175 (I): H 9.448 9.448 9.194 0.254 RESID 176 (F): N 124.147 124.147 125.675 -1.528 RESID 176 (F): HA 4.932 4.932 5.133 -0.201 RESID 176 (F): CA 53.947 53.947 55.615 -1.668 RESID 176 (F): CB 39.305 39.305 42.855 -3.550 RESID 176 (F): H 9.429 9.429 9.408 0.021 RESID 177 (V): N 126.730 126.730 125.112 1.618 RESID 177 (V): HA 4.809 4.809 4.493 0.316 RESID 177 (V): CA 56.758 56.758 60.689 -3.931 RESID 177 (V): CB 29.783 29.783 34.677 -4.894 RESID 177 (V): H 8.108 8.108 8.598 -0.490 RESID 178 (G): N 114.008 114.008 113.283 0.725 RESID 178 (G): CA 41.570 41.570 43.543 -1.973 RESID 178 (G): H 9.031 9.031 8.430 0.601 RESID 179 (G): N 111.427 111.427 111.296 0.131 RESID 179 (G): CA 43.020 43.020 45.482 -2.462 RESID 179 (G): H 8.126 8.126 8.358 -0.232 RESID 180 (V): N 120.317 120.317 116.745 3.572 RESID 180 (V): HA 3.313 3.313 4.751 -1.438 RESID 180 (V): CA 57.720 57.720 58.080 -0.360 RESID 180 (V): CB 29.608 29.608 31.846 -2.238 RESID 180 (V): H 6.852 6.852 7.317 -0.465 RESID 181 (P): HA 4.234 4.234 4.331 -0.097 RESID 181 (P): CA 59.748 59.748 63.984 -4.236 RESID 182 (R): N 124.337 124.337 117.691 6.646 RESID 182 (R): H 8.691 8.691 7.230 1.461 RESID 183 (P): HA 4.396 4.396 3.848 0.548 RESID 183 (P): CA 60.670 60.670 62.702 -2.032 RESID 183 (P): CB 28.825 28.825 31.636 -2.811 RESID 184 (L): N 121.200 121.200 117.209 3.991 RESID 184 (L): HA 3.862 3.862 4.866 -1.004 RESID 184 (L): CA 53.230 53.230 54.133 -0.903 RESID 184 (L): CB 40.411 40.411 43.639 -3.228 RESID 184 (L): H 7.450 7.450 7.627 -0.177 RESID 185 (R): N 124.000 124.000 122.091 1.909 RESID 185 (R): HA 4.464 4.464 4.628 -0.164 RESID 185 (R): H 8.376 8.376 8.987 -0.611 RESID 186 (A): N 125.906 125.906 120.925 4.981 RESID 186 (A): HA 3.541 3.541 4.056 -0.515 RESID 186 (A): CA 54.006 54.006 53.405 0.601 RESID 186 (A): CB 14.801 14.801 17.896 -3.095 RESID 186 (A): H 8.547 8.547 8.587 -0.040 RESID 187 (V): N 116.224 116.224 119.380 -3.156 RESID 187 (V): HA 2.954 2.954 3.572 -0.618 RESID 187 (V): CA 60.592 60.592 65.460 -4.868 RESID 187 (V): CB 27.573 27.573 31.393 -3.820 RESID 187 (V): H 8.699 8.699 8.372 0.327 RESID 188 (E): N 120.948 120.948 118.912 2.036 RESID 188 (E): HA 3.587 3.587 4.178 -0.591 RESID 188 (E): CA 55.458 55.458 58.767 -3.309 RESID 188 (E): CB 26.318 26.318 29.060 -2.742 RESID 188 (E): H 6.125 6.125 8.622 -2.497 RESID 189 (L): N 119.955 119.955 121.208 -1.253 RESID 189 (L): HA 3.699 3.699 4.204 -0.505 RESID 189 (L): CA 54.909 54.909 57.149 -2.240 RESID 189 (L): CB 38.017 38.017 41.969 -3.952 RESID 189 (L): H 7.536 7.536 7.690 -0.154 RESID 190 (A): N 118.791 118.791 120.940 -2.149 RESID 190 (A): HA 3.565 3.565 3.929 -0.364 RESID 190 (A): CA 52.506 52.506 55.036 -2.530 RESID 190 (A): CB 15.577 15.577 18.754 -3.177 RESID 190 (A): H 8.121 8.121 8.449 -0.328 RESID 191 (M): N 116.393 116.393 115.733 0.660 RESID 191 (M): HA 3.875 3.875 4.237 -0.362 RESID 191 (M): CA 55.763 55.763 57.686 -1.923 RESID 191 (M): CB 29.141 29.141 32.554 -3.413 RESID 191 (M): H 7.827 7.827 7.476 0.351 RESID 192 (I): N 121.222 121.222 117.650 3.572 RESID 192 (I): HA 3.548 3.548 3.756 -0.208 RESID 192 (I): CA 62.245 62.245 64.130 -1.885 RESID 192 (I): CB 36.148 36.148 37.591 -1.443 RESID 192 (I): H 8.189 8.189 7.352 0.837 RESID 193 (M): N 116.171 116.171 117.319 -1.148 RESID 193 (M): HA 4.331 4.331 4.089 0.242 RESID 193 (M): CA 54.085 54.085 56.718 -2.633 RESID 193 (M): CB 28.849 28.849 31.079 -2.230 RESID 193 (M): H 7.632 7.632 7.602 0.030 RESID 194 (D): N 122.971 122.971 115.593 7.378 RESID 194 (D): HA 4.231 4.231 4.566 -0.335 RESID 194 (D): CA 55.322 55.322 54.250 1.072 RESID 194 (D): CB 40.060 40.060 41.349 -1.289 RESID 194 (D): H 8.802 8.802 7.586 1.216 RESID 195 (R): N 119.387 119.387 118.906 0.481 RESID 195 (R): HA 3.933 3.933 4.298 -0.365 RESID 195 (R): CA 55.770 55.770 56.796 -1.026 RESID 195 (R): CB 27.078 27.078 30.194 -3.116 RESID 195 (R): H 7.796 7.796 7.748 0.048 RESID 196 (L): N 118.014 118.014 120.238 -2.224 RESID 196 (L): HA 3.764 3.764 4.316 -0.552 RESID 196 (L): CA 54.450 54.450 55.606 -1.156 RESID 196 (L): CB 39.829 39.829 41.644 -1.815 RESID 196 (L): H 7.176 7.176 7.578 -0.402 RESID 197 (Y): N 115.117 115.117 112.289 2.828 RESID 197 (Y): HA 4.784 4.784 4.846 -0.062 RESID 197 (Y): CA 55.120 55.120 55.573 -0.453 RESID 197 (Y): CB 39.360 39.360 37.586 1.774 RESID 197 (Y): H 7.941 7.941 7.608 0.333 RESID 198 (G): N 111.692 111.692 108.512 3.180 RESID 198 (G): CA 41.330 41.330 44.364 -3.034 RESID 198 (G): H 8.070 8.070 7.497 0.573 RESID 199 (G): N 100.236 100.236 105.604 -5.368 RESID 199 (G): CA 44.419 44.419 44.349 0.070 RESID 199 (G): H 7.755 7.755 7.788 -0.033 RESID 200 (V): N 122.179 122.179 118.140 4.039 RESID 200 (V): HA 3.694 3.694 3.811 -0.117 RESID 200 (V): CA 61.621 61.621 61.297 0.324 RESID 200 (V): CB 29.141 29.141 34.676 -5.535 RESID 200 (V): H 8.087 8.087 7.944 0.143 RESID 201 (C): N 121.071 121.071 124.204 -3.133 RESID 201 (C): HA 4.943 4.943 4.897 0.046 RESID 201 (C): CA 53.821 53.821 58.831 -5.010 RESID 201 (C): CB 26.777 26.777 31.389 -4.612 RESID 201 (C): H 9.177 9.177 8.530 0.647 RESID 202 (Y): N 127.927 127.927 121.424 6.503 RESID 202 (Y): HA 5.190 5.190 4.925 0.265 RESID 202 (Y): CA 54.430 54.430 57.132 -2.702 RESID 202 (Y): CB 39.657 39.657 41.891 -2.233 RESID 202 (Y): H 7.748 7.748 8.315 -0.567 RESID 203 (A): N 128.633 128.633 126.867 1.766 RESID 203 (A): HA 4.668 4.668 5.430 -0.762 RESID 203 (A): CA 47.838 47.838 50.793 -2.955 RESID 203 (A): CB 20.030 20.030 22.886 -2.856 RESID 203 (A): H 8.135 8.135 8.089 0.046 RESID 204 (G): N 107.366 107.366 107.041 0.325 RESID 204 (G): CA 41.300 41.300 45.578 -4.278 RESID 204 (G): H 8.798 8.798 8.703 0.095 RESID 205 (I): N 122.700 122.700 119.882 2.818 RESID 205 (I): CB 36.207 36.207 39.689 -3.482 RESID 205 (I): H 8.882 8.882 8.080 0.802 RESID 206 (D): N 129.550 129.550 126.411 3.139 RESID 206 (D): HA 4.524 4.524 4.722 -0.198 RESID 206 (D): CA 51.810 51.810 54.348 -2.538 RESID 206 (D): CB 37.485 37.485 42.690 -5.205 RESID 206 (D): H 8.765 8.765 8.572 0.193 RESID 207 (T): N 113.305 113.305 113.995 -0.690 RESID 207 (T): HA 4.678 4.678 4.576 0.102 RESID 207 (T): CB 69.251 69.251 72.195 -2.944 RESID 207 (T): H 8.111 8.111 8.092 0.019 RESID 208 (D): N 123.334 123.334 122.691 0.643 RESID 208 (D): HA 4.710 4.710 4.816 -0.106 RESID 208 (D): CA 49.620 49.620 52.422 -2.802 RESID 208 (D): CB 39.160 39.160 42.848 -3.688 RESID 208 (D): H 8.576 8.576 8.904 -0.328 RESID 210 (E): N 118.451 118.451 119.982 -1.531 RESID 210 (E): HA 4.204 4.204 4.239 -0.035 RESID 210 (E): CA 55.334 55.334 58.268 -2.934 RESID 210 (E): CB 27.248 27.248 30.286 -3.038 RESID 210 (E): H 7.798 7.798 8.774 -0.976 RESID 211 (L): N 119.247 119.247 110.802 8.445 RESID 211 (L): HA 4.332 4.332 4.868 -0.536 RESID 211 (L): CA 51.248 51.248 54.017 -2.769 RESID 211 (L): H 9.677 9.677 7.473 2.204 RESID 212 (K): N 120.800 120.800 119.489 1.311 RESID 212 (K): HA 4.019 4.019 4.068 -0.049 RESID 212 (K): CA 53.652 53.652 57.319 -3.667 RESID 212 (K): H 8.105 8.105 8.468 -0.363 RESID 213 (Y): N 118.900 118.900 118.421 0.479 RESID 213 (Y): H 7.305 7.305 7.616 -0.311 RESID 215 (K): N 119.800 119.800 124.471 -4.671 RESID 215 (K): HA 4.299 4.299 4.458 -0.159 RESID 215 (K): CA 52.560 52.560 54.558 -1.998 RESID 215 (K): H 8.364 8.364 8.020 0.344 RESID 216 (G): N 109.618 109.618 107.263 2.355 RESID 216 (G): CA 42.820 42.820 45.232 -2.412 RESID 216 (G): H 8.190 8.190 8.583 -0.393 RESID 217 (A): N 121.816 121.816 120.616 1.200 RESID 217 (A): HA 4.922 4.922 4.854 0.068 RESID 217 (A): H 7.476 7.476 7.345 0.131 RESID 218 (G): N 107.137 107.137 106.083 1.054 RESID 218 (G): CA 42.437 42.437 44.926 -2.489 RESID 218 (G): H 8.489 8.489 8.609 -0.120 RESID 219 (R): N 119.609 119.609 117.302 2.307 RESID 219 (R): HA 5.478 5.478 5.126 0.352 RESID 219 (R): CA 51.409 51.409 55.249 -3.840 RESID 219 (R): CB 32.440 32.440 34.343 -1.903 RESID 219 (R): H 9.024 9.024 9.129 -0.105 RESID 220 (V): N 119.200 119.200 118.775 0.425 RESID 220 (V): HA 4.502 4.502 5.128 -0.626 RESID 220 (V): CA 57.918 57.918 60.748 -2.830 RESID 220 (V): H 8.156 8.156 8.795 -0.639 RESID 221 (A): N 130.527 130.527 124.035 6.492 RESID 221 (A): HA 5.161 5.161 5.488 -0.327 RESID 221 (A): CA 47.750 47.750 51.299 -3.549 RESID 221 (A): CB 19.901 19.901 21.914 -2.013 RESID 221 (A): H 9.078 9.078 9.112 -0.034 RESID 222 (F): N 121.051 121.051 120.449 0.602 RESID 222 (F): HA 5.479 5.479 4.771 0.708 RESID 222 (F): CA 53.880 53.880 57.555 -3.675 RESID 222 (F): CB 40.178 40.178 39.985 0.193 RESID 222 (F): H 8.490 8.490 7.865 0.625 RESID 223 (S): N 114.321 114.321 116.050 -1.729 RESID 223 (S): HA 4.476 4.476 2.617 1.859 RESID 223 (S): CA 54.827 54.827 58.078 -3.251 RESID 223 (S): CB 61.726 61.726 61.732 -0.006 RESID 223 (S): H 10.068 10.068 7.252 2.817 RESID 224 (N): N 117.366 117.366 117.554 -0.188 RESID 224 (N): HA 4.953 4.953 4.802 0.151 RESID 224 (N): CA 49.240 49.240 55.348 -6.108 RESID 224 (N): H 7.305 7.305 8.255 -0.950 RESID 226 (Q): N 119.965 119.965 119.805 0.160 RESID 226 (Q): HA 3.862 3.862 4.000 -0.138 RESID 226 (Q): CA 57.061 57.061 58.296 -1.235 RESID 226 (Q): CB 24.752 24.752 28.413 -3.661 RESID 226 (Q): H 8.208 8.208 8.723 -0.515 RESID 227 (S): N 120.310 120.310 114.101 6.209 RESID 227 (S): HA 3.903 3.903 4.472 -0.569 RESID 227 (S): CA 60.013 60.013 60.875 -0.862 RESID 227 (S): CB 60.731 60.731 63.299 -2.568 RESID 227 (S): H 8.440 8.440 8.355 0.085 RESID 228 (Y): N 119.894 119.894 119.914 -0.020 RESID 228 (Y): HA 2.977 2.977 4.599 -1.622 RESID 228 (Y): CA 57.780 57.780 59.775 -1.995 RESID 228 (Y): CB 35.028 35.028 37.906 -2.878 RESID 228 (Y): H 6.301 6.301 7.846 -1.545 RESID 229 (I): N 118.643 118.643 119.729 -1.086 RESID 229 (I): HA 3.204 3.204 3.356 -0.152 RESID 229 (I): CA 59.746 59.746 62.061 -2.315 RESID 229 (I): CB 33.988 33.988 36.029 -2.041 RESID 229 (I): H 8.218 8.218 7.014 1.204 RESID 230 (A): N 125.700 125.700 122.002 3.698 RESID 230 (A): HA 3.739 3.739 3.936 -0.197 RESID 230 (A): H 7.749 7.749 7.746 0.003 RESID 231 (A): N 121.943 121.943 118.112 3.831 RESID 231 (A): HA 2.786 2.786 4.687 -1.901 RESID 231 (A): CA 51.540 51.540 52.989 -1.448 RESID 231 (A): CB 15.400 15.400 19.679 -4.279 RESID 231 (A): H 6.989 6.989 7.481 -0.492 RESID 232 (I): N 111.341 111.341 116.602 -5.261 RESID 232 (I): HA 3.501 3.501 4.246 -0.745 RESID 232 (I): CA 59.987 59.987 61.723 -1.736 RESID 232 (I): CB 34.285 34.285 39.545 -5.261 RESID 232 (I): H 7.514 7.514 7.655 -0.141 RESID 233 (S): N 117.067 117.067 115.709 1.358 RESID 233 (S): HA 4.007 4.007 4.542 -0.535 RESID 233 (S): CA 57.955 57.955 58.874 -0.919 RESID 233 (S): CB 60.090 60.090 63.796 -3.706 RESID 233 (S): H 7.786 7.786 7.597 0.189 RESID 234 (A): N 125.212 125.212 124.385 0.827 RESID 234 (A): HA 4.218 4.218 4.567 -0.349 RESID 234 (A): CA 50.332 50.332 51.609 -1.277 RESID 234 (A): CB 16.181 16.181 20.158 -3.977 RESID 234 (A): H 7.058 7.058 7.210 -0.152 RESID 235 (R): N 115.145 115.145 123.344 -8.199 RESID 235 (R): HA 3.657 3.657 4.368 -0.711 RESID 235 (R): CA 57.898 57.898 56.064 1.834 RESID 235 (R): CB 26.803 26.803 30.562 -3.759 RESID 235 (R): H 7.294 7.294 8.411 -1.117 RESID 236 (F): N 117.855 117.855 118.365 -0.510 RESID 236 (F): HA 5.560 5.560 4.905 0.655 RESID 236 (F): CA 53.134 53.134 57.239 -4.105 RESID 236 (F): CB 38.926 38.926 38.693 0.233 RESID 236 (F): H 8.324 8.324 8.111 0.213 RESID 237 (V): N 121.353 121.353 121.469 -0.116 RESID 237 (V): HA 4.219 4.219 4.377 -0.158 RESID 237 (V): CA 57.420 57.420 60.002 -2.582 RESID 237 (V): CB 32.989 32.989 34.272 -1.283 RESID 237 (V): H 8.651 8.651 7.748 0.903 RESID 238 (Q): N 127.520 127.520 122.510 5.010 RESID 238 (Q): HA 4.313 4.313 4.239 0.074 RESID 238 (Q): CA 51.860 51.860 57.039 -5.179 RESID 238 (Q): CB 25.171 25.171 28.579 -3.408 RESID 238 (Q): H 8.521 8.521 8.364 0.157 RESID 239 (L): N 129.257 129.257 121.939 7.318 RESID 239 (L): HA 4.196 4.196 4.478 -0.282 RESID 239 (L): CA 51.580 51.580 55.316 -3.736 RESID 239 (L): CB 39.241 39.241 45.017 -5.776 RESID 239 (L): H 8.990 8.990 8.062 0.928 RESID 240 (Q): N 123.621 123.621 124.513 -0.892 RESID 240 (Q): HA 5.048 5.048 4.740 0.308 RESID 240 (Q): CA 51.548 51.548 55.317 -3.769 RESID 240 (Q): CB 27.620 27.620 29.712 -2.092 RESID 240 (Q): H 7.821 7.821 8.435 -0.614 RESID 241 (H): N 125.123 125.123 121.032 4.091 RESID 241 (H): HA 4.385 4.385 4.939 -0.554 RESID 241 (H): CA 53.950 53.950 54.631 -0.681 RESID 241 (H): CB 29.706 29.706 32.521 -2.815 RESID 241 (H): H 8.327 8.327 8.802 -0.475 RESID 244 (I): N 122.800 122.800 121.022 1.778 RESID 244 (I): HA 3.813 3.813 4.541 -0.728 RESID 244 (I): CA 58.200 58.200 60.072 -1.872 RESID 244 (I): CB 35.039 35.039 42.428 -7.389 RESID 244 (I): H 8.075 8.075 8.189 -0.114 RESID 245 (D): N 129.002 129.002 120.939 8.063 RESID 245 (D): HA 5.132 5.132 5.182 -0.050 RESID 245 (D): CA 50.628 50.628 52.549 -1.921 RESID 245 (D): CB 38.310 38.310 43.919 -5.609 RESID 245 (D): H 8.231 8.231 8.233 -0.002 RESID 246 (K): N 125.106 125.106 114.893 10.213 RESID 246 (K): HA 4.475 4.475 3.970 0.505 RESID 246 (K): CA 51.812 51.812 58.298 -6.486 RESID 246 (K): CB 33.996 33.996 30.950 3.046 RESID 246 (K): H 8.498 8.498 8.832 -0.334 RESID 247 (R): N 128.309 128.309 115.829 12.480 RESID 247 (R): HA 4.716 4.716 4.981 -0.265 RESID 247 (R): CA 53.080 53.080 54.708 -1.628 RESID 247 (R): CB 28.187 28.187 34.054 -5.867 RESID 247 (R): H 8.446 8.446 7.359 1.087 RESID 248 (V): N 121.880 121.880 116.971 4.909 RESID 248 (V): HA 4.810 4.810 4.654 0.156 RESID 248 (V): CA 56.320 56.320 59.715 -3.395 RESID 248 (V): CB 30.494 30.494 35.509 -5.015 RESID 248 (V): H 9.013 9.013 8.673 0.340 RESID 249 (E): N 122.036 122.036 121.775 0.261 RESID 249 (E): HA 4.421 4.421 4.667 -0.246 RESID 249 (E): CA 51.500 51.500 55.308 -3.808 RESID 249 (E): CB 29.500 29.500 32.353 -2.853 RESID 249 (E): H 8.071 8.071 8.069 0.002 RESID 250 (V): N 124.823 124.823 123.311 1.512 RESID 250 (V): HA 5.013 5.013 5.009 0.004 RESID 250 (V): CA 57.420 57.420 60.329 -2.909 RESID 250 (V): CB 31.083 31.083 33.986 -2.903 RESID 250 (V): H 8.864 8.864 8.525 0.339 RESID 251 (K): N 124.108 124.108 123.849 0.259 RESID 251 (K): HA 4.856 4.856 4.935 -0.079 RESID 251 (K): CA 50.475 50.475 53.548 -3.073 RESID 251 (K): CB 31.807 31.807 32.950 -1.143 RESID 251 (K): H 8.793 8.793 8.357 0.436 RESID 253 (Y): N 125.100 125.100 124.442 0.658 RESID 253 (Y): HA 4.292 4.292 4.460 -0.168 RESID 253 (Y): CA 56.520 56.520 59.181 -2.661 RESID 253 (Y): CB 36.872 36.872 40.090 -3.218 RESID 253 (Y): H 8.458 8.458 8.163 0.295 N HA C CA CB H RESID 58 (E): 1.731 ----- ----- ----- ----- 0.113 RESID 59 (R): 1.688 ----- ----- ----- ----- -0.105 RESID 60 (V): 3.383 -0.390 ----- -2.844 -5.113 -0.110 RESID 61 (E): 1.147 -0.094 ----- -3.560 -2.753 -0.328 RESID 62 (R): 7.196 -0.152 ----- -2.662 -1.986 1.067 RESID 63 (Y): 5.296 0.624 ----- -0.781 1.371 0.039 RESID 64 (S): -5.949 ----- ----- ----- ----- 0.174 RESID 65 (R): -0.685 -0.118 ----- -1.395 ----- 0.066 RESID 66 (K): -0.687 0.629 ----- -5.170 ----- 0.824 RESID 67 (V): 1.639 -0.488 ----- -3.106 -1.470 0.391 RESID 68 (F): -0.843 ----- ----- ----- -5.095 -1.134 RESID 69 (V): 3.548 0.250 ----- -4.442 -2.808 0.136 RESID 70 (G): -3.526 ----- ----- -3.542 ----- 0.553 RESID 71 (G): 0.649 ----- ----- -1.946 ----- 0.326 RESID 72 (L): -4.100 -0.720 ----- -1.571 -8.329 0.377 RESID 74 (P): ----- -0.126 ----- -3.641 ----- ----- RESID 75 (D): -0.721 -1.038 ----- -3.725 -7.228 0.498 RESID 76 (I): -6.184 0.144 ----- -1.992 ----- -0.975 RESID 77 (D): 1.680 -0.203 ----- -3.542 -4.094 0.021 RESID 78 (E): -2.823 -0.372 ----- -2.738 -2.696 -0.495 RESID 79 (D): 4.991 -0.125 ----- ----- ----- 0.484 RESID 80 (E): 3.112 -0.035 ----- -3.154 -2.807 0.496 RESID 81 (I): 4.197 -0.390 ----- 0.143 -2.698 0.991 RESID 82 (T): 0.082 -0.536 ----- -1.276 -3.161 0.548 RESID 83 (A): -0.149 -0.349 ----- -1.643 -2.956 0.736 RESID 84 (S): -2.427 -0.296 ----- -2.404 -3.294 -0.156 RESID 85 (F): -4.253 -0.112 ----- 1.718 ----- -0.562 RESID 86 (R): 1.176 ----- ----- ----- ----- 0.300 RESID 87 (R): 1.019 ----- ----- ----- ----- -0.413 RESID 88 (F): 0.530 -0.309 ----- -0.147 -6.490 -0.164 RESID 89 (G): 1.527 ----- ----- ----- ----- -1.130 RESID 90 (P): ----- -0.213 ----- -2.740 -3.539 ----- RESID 91 (L): 5.369 0.795 ----- -0.079 -3.527 0.447 RESID 92 (I): -3.669 -0.196 ----- -1.839 -3.573 -0.169 RESID 93 (V): 2.039 0.039 ----- ----- ----- 0.174 RESID 94 (D): 5.365 0.101 ----- ----- -1.321 0.900 RESID 95 (W): -4.442 -0.386 ----- ----- ----- -0.579 RESID 98 (K): 2.145 ----- ----- ----- ----- -0.176 RESID 100 (E): -1.672 ----- ----- ----- ----- -0.543 RESID 105 (F): -2.361 ----- ----- ----- ----- -0.966 RESID 108 (K): -0.316 ----- ----- ----- ----- -0.068 RESID 109 (G): -2.580 ----- ----- -1.867 ----- -0.657 RESID 110 (Y): -1.126 0.099 ----- -4.016 -2.277 -0.957 RESID 111 (A): -0.312 -0.346 ----- -4.167 -2.865 0.236 RESID 112 (F): -1.990 ----- ----- ----- ----- 0.506 RESID 113 (L): 2.257 -0.974 ----- -4.163 -8.449 0.096 RESID 114 (L): 10.170 -0.655 ----- -3.641 -7.340 0.601 RESID 115 (F): 6.349 ----- ----- ----- ----- 0.614 RESID 116 (Q): 3.066 -0.408 ----- ----- ----- -1.008 RESID 117 (D): -0.316 0.081 ----- ----- ----- 0.835 RESID 118 (E): 5.760 -0.807 ----- ----- ----- 0.430 RESID 119 (S): 0.314 ----- ----- ----- ----- 0.323 RESID 120 (S): 2.805 -0.265 ----- -2.207 -2.392 -0.972 RESID 121 (V): 0.988 -1.150 ----- -2.706 -3.263 -0.828 RESID 122 (Q): -1.984 -0.654 ----- ----- ----- -0.897 RESID 123 (A): -1.852 -0.050 ----- ----- ----- -0.502 RESID 124 (L): 2.235 -1.373 ----- -2.886 -3.600 -0.379 RESID 125 (I): 4.053 -0.269 ----- -1.904 ----- 0.709 RESID 126 (D): 0.724 -0.236 ----- -1.569 -3.888 0.502 RESID 127 (A): 0.519 0.159 ----- -3.827 -1.088 -0.054 RESID 128 (C): 1.640 -0.426 ----- 0.614 -3.380 0.062 RESID 129 (I): 0.419 -0.040 ----- -3.961 -2.323 0.788 RESID 130 (E): 2.816 0.545 ----- -2.760 -4.229 0.112 RESID 131 (E): 8.373 -0.063 ----- -2.099 -2.875 0.739 RESID 133 (G): -0.954 ----- ----- -2.632 ----- 0.606 RESID 134 (K): 6.502 -0.048 ----- -3.473 -0.912 0.608 RESID 135 (L): 2.521 ----- ----- ----- ----- -0.372 RESID 136 (Y): 0.060 0.443 ----- -3.510 -2.767 0.120 RESID 137 (L): 0.417 0.103 ----- -2.139 -1.190 -0.300 RESID 138 (C): -3.231 0.196 ----- -1.913 -1.013 -0.058 RESID 139 (V): -5.942 -0.053 ----- -4.635 -2.850 0.277 RESID 140 (S): -3.394 0.454 ----- -4.081 -0.780 -0.366 RESID 141 (S): 2.084 ----- ----- ----- ----- 0.697 RESID 142 (P): ----- -0.330 ----- -0.504 -3.317 ----- RESID 143 (T): -6.192 ----- ----- ----- ----- -0.806 RESID 144 (I): 9.683 0.014 ----- -4.054 -1.222 -0.133 RESID 145 (K): 6.808 0.537 ----- -5.780 0.139 0.582 RESID 146 (D): 4.437 -0.403 ----- -3.459 -3.936 -0.001 RESID 147 (K): 4.960 ----- ----- ----- ----- 0.514 RESID 149 (V): 10.669 -0.014 ----- ----- -5.078 0.989 RESID 150 (Q): 0.572 ----- ----- ----- -3.636 -0.215 RESID 151 (I): 3.577 ----- ----- ----- -7.683 -0.250 RESID 152 (R): 3.862 0.220 ----- -4.540 -3.337 0.867 RESID 153 (P): ----- -0.500 ----- -2.664 -2.417 ----- RESID 154 (W): 4.176 0.198 ----- -2.899 -3.492 2.949 RESID 155 (N): 3.069 -0.097 ----- -3.397 -1.404 -0.047 RESID 156 (L): 9.292 -0.244 ----- -2.103 -2.857 0.452 RESID 157 (S): 0.120 -0.397 ----- -0.859 -3.813 0.808 RESID 158 (D): -0.485 0.221 ----- -1.897 -4.818 -0.089 RESID 159 (S): -5.432 0.151 ----- -1.990 -0.972 -0.145 RESID 160 (D): -0.245 0.542 ----- -1.441 0.703 0.223 RESID 161 (F): -4.641 -0.149 ----- ----- -2.991 -0.186 RESID 162 (V): 9.725 -0.759 ----- -1.260 -4.931 -0.409 RESID 163 (M): 8.157 -0.849 ----- -0.776 -1.894 -1.646 RESID 164 (D): -5.204 0.006 ----- ----- -3.507 -0.090 RESID 166 (S): 1.231 -0.368 ----- -2.438 -4.078 -0.189 RESID 167 (Q): -0.250 -0.145 ----- ----- -3.861 -1.562 RESID 168 (P): ----- -0.224 ----- -3.879 -3.466 ----- RESID 169 (L): 1.544 -0.461 ----- -4.223 -4.232 -0.145 RESID 170 (D): 1.046 ----- ----- ----- ----- 0.328 RESID 171 (P): ----- -0.287 ----- -2.308 -2.768 ----- RESID 172 (R): -2.814 -0.180 ----- -2.641 -3.628 -0.800 RESID 173 (K): 0.104 -1.254 ----- -1.931 -2.040 -0.409 RESID 174 (T): -0.069 1.115 ----- -5.742 -3.148 -0.294 RESID 175 (I): -3.182 0.515 ----- -3.731 -6.138 0.254 RESID 176 (F): -1.528 -0.201 ----- -1.668 -3.550 0.021 RESID 177 (V): 1.618 0.316 ----- -3.931 -4.894 -0.490 RESID 178 (G): 0.725 ----- ----- -1.973 ----- 0.601 RESID 179 (G): 0.131 ----- ----- -2.462 ----- -0.232 RESID 180 (V): 3.572 -1.438 ----- -0.360 -2.238 -0.465 RESID 181 (P): ----- -0.097 ----- -4.236 ----- ----- RESID 182 (R): 6.646 ----- ----- ----- ----- 1.461 RESID 183 (P): ----- 0.548 ----- -2.032 -2.811 ----- RESID 184 (L): 3.991 -1.004 ----- -0.903 -3.228 -0.177 RESID 185 (R): 1.909 -0.164 ----- ----- ----- -0.611 RESID 186 (A): 4.981 -0.515 ----- 0.601 -3.095 -0.040 RESID 187 (V): -3.156 -0.618 ----- -4.868 -3.820 0.327 RESID 188 (E): 2.036 -0.591 ----- -3.309 -2.742 -2.497 RESID 189 (L): -1.253 -0.505 ----- -2.240 -3.952 -0.154 RESID 190 (A): -2.149 -0.364 ----- -2.530 -3.177 -0.328 RESID 191 (M): 0.660 -0.362 ----- -1.923 -3.413 0.351 RESID 192 (I): 3.572 -0.208 ----- -1.885 -1.443 0.837 RESID 193 (M): -1.148 0.242 ----- -2.633 -2.230 0.030 RESID 194 (D): 7.378 -0.335 ----- 1.072 -1.289 1.216 RESID 195 (R): 0.481 -0.365 ----- -1.026 -3.116 0.048 RESID 196 (L): -2.224 -0.552 ----- -1.156 -1.815 -0.402 RESID 197 (Y): 2.828 -0.062 ----- -0.453 1.774 0.333 RESID 198 (G): 3.180 ----- ----- -3.034 ----- 0.573 RESID 199 (G): -5.368 ----- ----- 0.070 ----- -0.033 RESID 200 (V): 4.039 -0.117 ----- 0.324 -5.535 0.143 RESID 201 (C): -3.133 0.046 ----- -5.010 -4.612 0.647 RESID 202 (Y): 6.503 0.265 ----- -2.702 -2.233 -0.567 RESID 203 (A): 1.766 -0.762 ----- -2.955 -2.856 0.046 RESID 204 (G): 0.325 ----- ----- -4.278 ----- 0.095 RESID 205 (I): 2.818 ----- ----- ----- -3.482 0.802 RESID 206 (D): 3.139 -0.198 ----- -2.538 -5.205 0.193 RESID 207 (T): -0.690 0.102 ----- ----- -2.944 0.019 RESID 208 (D): 0.643 -0.106 ----- -2.802 -3.688 -0.328 RESID 210 (E): -1.531 -0.035 ----- -2.934 -3.038 -0.976 RESID 211 (L): 8.445 -0.536 ----- -2.769 ----- 2.204 RESID 212 (K): 1.311 -0.049 ----- -3.667 ----- -0.363 RESID 213 (Y): 0.479 ----- ----- ----- ----- -0.311 RESID 215 (K): -4.671 -0.159 ----- -1.998 ----- 0.344 RESID 216 (G): 2.355 ----- ----- -2.412 ----- -0.393 RESID 217 (A): 1.200 0.068 ----- ----- ----- 0.131 RESID 218 (G): 1.054 ----- ----- -2.489 ----- -0.120 RESID 219 (R): 2.307 0.352 ----- -3.840 -1.903 -0.105 RESID 220 (V): 0.425 -0.626 ----- -2.830 ----- -0.639 RESID 221 (A): 6.492 -0.327 ----- -3.549 -2.013 -0.034 RESID 222 (F): 0.602 0.708 ----- -3.675 0.193 0.625 RESID 223 (S): -1.729 1.859 ----- -3.251 -0.006 2.817 RESID 224 (N): -0.188 0.151 ----- -6.108 ----- -0.950 RESID 226 (Q): 0.160 -0.138 ----- -1.235 -3.661 -0.515 RESID 227 (S): 6.209 -0.569 ----- -0.862 -2.568 0.085 RESID 228 (Y): -0.020 -1.622 ----- -1.995 -2.878 -1.545 RESID 229 (I): -1.086 -0.152 ----- -2.315 -2.041 1.204 RESID 230 (A): 3.698 -0.197 ----- ----- ----- 0.003 RESID 231 (A): 3.831 -1.901 ----- -1.448 -4.279 -0.492 RESID 232 (I): -5.261 -0.745 ----- -1.736 -5.261 -0.141 RESID 233 (S): 1.358 -0.535 ----- -0.919 -3.706 0.189 RESID 234 (A): 0.827 -0.349 ----- -1.277 -3.977 -0.152 RESID 235 (R): -8.199 -0.711 ----- 1.834 -3.759 -1.117 RESID 236 (F): -0.510 0.655 ----- -4.105 0.233 0.213 RESID 237 (V): -0.116 -0.158 ----- -2.582 -1.283 0.903 RESID 238 (Q): 5.010 0.074 ----- -5.179 -3.408 0.157 RESID 239 (L): 7.318 -0.282 ----- -3.736 -5.776 0.928 RESID 240 (Q): -0.892 0.308 ----- -3.769 -2.092 -0.614 RESID 241 (H): 4.091 -0.554 ----- -0.681 -2.815 -0.475 RESID 244 (I): 1.778 -0.728 ----- -1.872 -7.389 -0.114 RESID 245 (D): 8.063 -0.050 ----- -1.921 -5.609 -0.002 RESID 246 (K): 10.213 0.505 ----- -6.486 3.046 -0.334 RESID 247 (R): 12.480 -0.265 ----- -1.628 -5.867 1.087 RESID 248 (V): 4.909 0.156 ----- -3.395 -5.015 0.340 RESID 249 (E): 0.261 -0.246 ----- -3.808 -2.853 0.002 RESID 250 (V): 1.512 0.004 ----- -2.909 -2.903 0.339 RESID 251 (K): 0.259 -0.079 ----- -3.073 -1.143 0.436 RESID 253 (Y): 0.658 -0.168 ----- -2.661 -3.218 0.295 DATA CS_STAT_INFO N RMS: 4.002 ppm Count: 169 Average Difference: -1.331 +/- 3.785 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 164 Average Difference: 0.195 +/- 0.484 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: 2.944 ppm Count: 136 Average Difference: 2.531 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 3.664 ppm Count: 124 Average Difference: 3.145 +/- 1.886 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 169 Average Difference: -0.047 +/- 0.700 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 38.853 -3.494 RESID 58 (E): N 121.271 121.271 119.047 2.224 RESID 58 (E): H 8.290 8.290 8.196 0.094 RESID 59 (R): N 123.406 123.406 121.555 1.851 RESID 59 (R): H 8.218 8.218 8.413 -0.195 RESID 60 (V): N 124.100 124.100 122.351 1.749 RESID 60 (V): HA 3.993 3.993 4.328 -0.335 RESID 60 (V): CA 58.790 58.790 62.317 -3.527 RESID 60 (V): CB 29.699 29.699 33.056 -3.357 RESID 60 (V): H 8.076 8.076 8.422 -0.346 RESID 61 (E): N 125.900 125.900 126.252 -0.352 RESID 61 (E): HA 4.107 4.107 4.346 -0.239 RESID 61 (E): CA 53.580 53.580 56.316 -2.736 RESID 61 (E): CB 27.290 27.290 31.014 -3.724 RESID 61 (E): H 8.305 8.305 8.537 -0.232 RESID 62 (R): N 123.400 123.400 122.339 1.061 RESID 62 (R): HA 4.225 4.225 4.762 -0.537 RESID 62 (R): CA 52.600 52.600 55.371 -2.771 RESID 62 (R): CB 30.054 30.054 31.824 -1.770 RESID 62 (R): H 8.794 8.794 8.678 0.116 RESID 63 (Y): N 120.324 120.324 120.252 0.072 RESID 63 (Y): HA 5.524 5.524 4.685 0.839 RESID 63 (Y): CA 53.450 53.450 56.128 -2.678 RESID 63 (Y): CB 39.989 39.989 38.790 1.199 RESID 63 (Y): H 8.714 8.714 7.898 0.816 RESID 64 (S): N 111.734 111.734 118.903 -7.169 RESID 64 (S): H 8.518 8.518 8.837 -0.319 RESID 65 (R): N 126.831 126.831 125.688 1.143 RESID 65 (R): HA 4.075 4.075 4.164 -0.089 RESID 65 (R): CA 55.910 55.910 56.949 -1.039 RESID 65 (R): H 8.835 8.835 8.124 0.711 RESID 66 (K): N 121.273 121.273 121.406 -0.133 RESID 66 (K): HA 5.162 5.162 4.372 0.790 RESID 66 (K): CA 51.730 51.730 56.573 -4.843 RESID 66 (K): H 8.170 8.170 7.244 0.926 RESID 67 (V): N 127.500 127.500 124.873 2.627 RESID 67 (V): HA 4.258 4.258 4.856 -0.598 RESID 67 (V): CA 58.100 58.100 60.939 -2.839 RESID 67 (V): CB 33.200 33.200 35.429 -2.229 RESID 67 (V): H 9.276 9.276 8.867 0.409 RESID 68 (F): N 128.235 128.235 128.305 -0.070 RESID 68 (F): CB 37.065 37.065 41.650 -4.585 RESID 68 (F): H 7.362 7.362 8.787 -1.425 RESID 69 (V): N 127.600 127.600 125.237 2.363 RESID 69 (V): HA 5.073 5.073 4.731 0.342 RESID 69 (V): CA 55.842 55.842 60.289 -4.447 RESID 69 (V): CB 30.605 30.605 32.867 -2.263 RESID 69 (V): H 8.008 8.008 8.229 -0.221 RESID 70 (G): N 110.749 110.749 114.359 -3.610 RESID 70 (G): CA 41.222 41.222 44.785 -3.563 RESID 70 (G): H 8.728 8.728 8.359 0.369 RESID 71 (G): N 109.222 109.222 107.900 1.322 RESID 71 (G): CA 42.774 42.774 44.575 -1.801 RESID 71 (G): H 7.905 7.905 7.623 0.282 RESID 72 (L): N 119.900 119.900 121.994 -2.094 RESID 72 (L): HA 3.945 3.945 4.678 -0.733 RESID 72 (L): CA 50.380 50.380 51.364 -0.983 RESID 72 (L): CB 37.845 37.845 45.479 -7.634 RESID 72 (L): H 8.340 8.340 8.054 0.286 RESID 74 (P): HA 4.199 4.199 4.160 0.039 RESID 74 (P): CA 60.806 60.806 64.264 -3.458 RESID 75 (D): N 115.230 115.230 115.506 -0.276 RESID 75 (D): HA 3.923 3.923 3.512 0.411 RESID 75 (D): CA 49.240 49.240 52.907 -3.667 RESID 75 (D): CB 35.792 35.792 40.989 -5.197 RESID 75 (D): H 8.196 8.196 7.798 0.398 RESID 76 (I): N 119.108 119.108 122.753 -3.645 RESID 76 (I): HA 4.485 4.485 3.889 0.596 RESID 76 (I): CA 57.170 57.170 62.178 -5.008 RESID 76 (I): H 6.844 6.844 7.330 -0.486 RESID 77 (D): N 125.800 125.800 127.495 -1.695 RESID 77 (D): HA 4.815 4.815 4.939 -0.124 RESID 77 (D): CA 48.730 48.730 53.732 -5.002 RESID 77 (D): CB 39.543 39.543 42.761 -3.219 RESID 77 (D): H 8.060 8.060 8.036 0.024 RESID 78 (E): N 118.813 118.813 126.660 -7.847 RESID 78 (E): HA 3.763 3.763 3.950 -0.187 RESID 78 (E): CA 57.470 57.470 60.108 -2.638 RESID 78 (E): CB 27.327 27.327 29.484 -2.157 RESID 78 (E): H 8.575 8.575 9.238 -0.663 RESID 79 (D): N 122.700 122.700 120.677 2.023 RESID 79 (D): HA 4.342 4.342 4.461 -0.119 RESID 79 (D): H 8.460 8.460 8.357 0.103 RESID 80 (E): N 123.900 123.900 119.844 4.056 RESID 80 (E): HA 4.151 4.151 4.117 0.034 RESID 80 (E): CA 55.570 55.570 59.015 -3.445 RESID 80 (E): CB 26.852 26.852 29.537 -2.685 RESID 80 (E): H 8.473 8.473 7.974 0.499 RESID 81 (I): N 123.203 123.203 118.871 4.332 RESID 81 (I): HA 3.524 3.524 3.821 -0.297 RESID 81 (I): CA 63.642 63.642 63.270 0.372 RESID 81 (I): CB 34.980 34.980 37.361 -2.381 RESID 81 (I): H 8.761 8.761 7.496 1.265 RESID 82 (T): N 116.713 116.713 116.639 0.074 RESID 82 (T): HA 3.575 3.575 4.091 -0.516 RESID 82 (T): CA 65.120 65.120 66.217 -1.097 RESID 82 (T): CB 65.487 65.487 68.494 -3.007 RESID 82 (T): H 8.356 8.356 8.073 0.283 RESID 83 (A): N 122.171 122.171 120.731 1.440 RESID 83 (A): HA 3.923 3.923 4.706 -0.783 RESID 83 (A): CA 52.224 52.224 52.788 -0.564 RESID 83 (A): CB 15.333 15.333 19.534 -4.200 RESID 83 (A): H 8.202 8.202 7.377 0.825 RESID 84 (S): N 113.950 113.950 115.723 -1.773 RESID 84 (S): HA 4.127 4.127 4.318 -0.191 RESID 84 (S): CA 58.935 58.935 61.465 -2.530 RESID 84 (S): CB 60.477 60.477 63.493 -3.017 RESID 84 (S): H 7.748 7.748 7.629 0.119 RESID 85 (F): N 115.524 115.524 119.965 -4.441 RESID 85 (F): HA 4.812 4.812 4.597 0.215 RESID 85 (F): CA 56.301 56.301 56.761 -0.460 RESID 85 (F): H 7.443 7.443 7.614 -0.171 RESID 86 (R): N 122.590 122.590 121.455 1.135 RESID 86 (R): H 8.087 8.087 8.571 -0.484 RESID 87 (R): N 118.400 118.400 120.134 -1.734 RESID 87 (R): H 7.807 7.807 8.921 -1.114 RESID 88 (F): N 119.507 119.507 118.474 1.033 RESID 88 (F): HA 4.457 4.457 4.394 0.063 RESID 88 (F): CA 56.130 56.130 57.539 -1.409 RESID 88 (F): CB 35.540 35.540 38.663 -3.123 RESID 88 (F): H 7.627 7.627 8.373 -0.746 RESID 89 (G): N 111.571 111.571 108.021 3.550 RESID 89 (G): H 7.645 7.645 7.785 -0.140 RESID 90 (P): HA 4.228 4.228 4.572 -0.344 RESID 90 (P): CA 60.609 60.609 63.285 -2.676 RESID 90 (P): CB 28.992 28.992 32.155 -3.163 RESID 91 (L): N 121.878 121.878 117.770 4.108 RESID 91 (L): HA 4.968 4.968 5.137 -0.169 RESID 91 (L): CA 52.490 52.490 53.316 -0.826 RESID 91 (L): CB 40.648 40.648 46.391 -5.743 RESID 91 (L): H 7.992 7.992 8.113 -0.121 RESID 92 (I): N 116.400 116.400 119.961 -3.561 RESID 92 (I): HA 4.288 4.288 4.576 -0.288 RESID 92 (I): CA 56.923 56.923 59.101 -2.178 RESID 92 (I): CB 38.873 38.873 40.797 -1.923 RESID 92 (I): H 7.601 7.601 8.989 -1.388 RESID 93 (V): N 123.826 123.826 119.376 4.450 RESID 93 (V): HA 4.626 4.626 4.746 -0.120 RESID 93 (V): H 8.412 8.412 8.019 0.393 RESID 94 (D): N 126.401 126.401 120.537 5.864 RESID 94 (D): HA 4.635 4.635 4.303 0.332 RESID 94 (D): CB 43.133 43.133 43.489 -0.356 RESID 94 (D): H 9.072 9.072 8.524 0.548 RESID 95 (W): N 118.737 118.737 120.989 -2.252 RESID 95 (W): HA 4.782 4.782 5.144 -0.362 RESID 95 (W): H 7.724 7.724 8.063 -0.339 RESID 98 (K): N 124.200 124.200 121.378 2.822 RESID 98 (K): H 7.734 7.734 7.679 0.055 RESID 100 (E): N 117.500 117.500 118.318 -0.818 RESID 100 (E): H 8.040 8.040 7.549 0.491 RESID 105 (F): N 118.793 118.793 120.838 -2.045 RESID 105 (F): H 7.483 7.483 7.166 0.317 RESID 108 (K): N 117.810 117.810 116.128 1.682 RESID 108 (K): H 8.146 8.146 8.811 -0.665 RESID 109 (G): N 106.220 106.220 106.783 -0.563 RESID 109 (G): CA 43.230 43.230 45.572 -2.342 RESID 109 (G): H 7.186 7.186 7.912 -0.726 RESID 110 (Y): N 115.198 115.198 116.156 -0.958 RESID 110 (Y): HA 5.310 5.310 5.359 -0.049 RESID 110 (Y): CA 51.670 51.670 54.421 -2.751 RESID 110 (Y): CB 38.773 38.773 40.461 -1.688 RESID 110 (Y): H 6.865 6.865 7.190 -0.325 RESID 111 (A): N 120.226 120.226 120.497 -0.271 RESID 111 (A): HA 4.269 4.269 4.707 -0.438 RESID 111 (A): CA 47.309 47.309 51.596 -4.287 RESID 111 (A): CB 19.454 19.454 22.403 -2.949 RESID 111 (A): H 8.583 8.583 8.496 0.087 RESID 112 (F): N 114.600 114.600 116.129 -1.529 RESID 112 (F): H 9.000 9.000 8.250 0.750 RESID 113 (L): N 121.652 121.652 117.419 4.233 RESID 113 (L): HA 4.274 4.274 5.179 -0.905 RESID 113 (L): CA 49.340 49.340 54.267 -4.928 RESID 113 (L): CB 37.780 37.780 45.337 -7.557 RESID 113 (L): H 9.131 9.131 8.908 0.223 RESID 114 (L): N 124.996 124.996 113.426 11.570 RESID 114 (L): HA 4.768 4.768 4.308 0.460 RESID 114 (L): CA 50.230 50.230 53.674 -3.444 RESID 114 (L): CB 37.780 37.780 45.245 -7.465 RESID 114 (L): H 8.770 8.770 8.407 0.363 RESID 115 (F): N 125.100 125.100 114.368 10.732 RESID 115 (F): H 8.474 8.474 7.603 0.871 RESID 116 (Q): N 122.313 122.313 120.056 2.257 RESID 116 (Q): HA 3.894 3.894 4.401 -0.507 RESID 116 (Q): H 8.074 8.074 8.556 -0.482 RESID 117 (D): N 117.800 117.800 120.749 -2.949 RESID 117 (D): HA 4.948 4.948 4.714 0.234 RESID 117 (D): H 8.815 8.815 8.401 0.414 RESID 118 (E): N 126.573 126.573 125.481 1.092 RESID 118 (E): HA 3.708 3.708 4.120 -0.412 RESID 118 (E): H 9.228 9.228 8.423 0.805 RESID 119 (S): N 116.603 116.603 114.093 2.510 RESID 119 (S): H 8.842 8.842 8.177 0.665 RESID 120 (S): N 120.418 120.418 118.069 2.349 RESID 120 (S): HA 4.055 4.055 4.399 -0.344 RESID 120 (S): CA 58.870 58.870 59.995 -1.125 RESID 120 (S): CB 60.604 60.604 62.977 -2.373 RESID 120 (S): H 7.585 7.585 7.912 -0.327 RESID 121 (V): N 120.811 120.811 121.590 -0.779 RESID 121 (V): HA 2.784 2.784 3.785 -1.001 RESID 121 (V): CA 63.281 63.281 67.098 -3.817 RESID 121 (V): CB 27.795 27.795 31.601 -3.806 RESID 121 (V): H 7.278 7.278 7.318 -0.040 RESID 122 (Q): N 117.760 117.760 118.314 -0.554 RESID 122 (Q): HA 3.598 3.598 4.423 -0.825 RESID 122 (Q): H 7.085 7.085 8.101 -1.016 RESID 123 (A): N 120.859 120.859 122.866 -2.007 RESID 123 (A): HA 4.038 4.038 4.064 -0.026 RESID 123 (A): H 7.189 7.189 7.544 -0.355 RESID 124 (L): N 121.200 121.200 118.642 2.558 RESID 124 (L): HA 2.632 2.632 3.978 -1.346 RESID 124 (L): CA 54.190 54.190 57.357 -3.167 RESID 124 (L): CB 37.795 37.795 41.286 -3.491 RESID 124 (L): H 7.422 7.422 7.998 -0.576 RESID 125 (I): N 121.069 121.069 116.777 4.292 RESID 125 (I): HA 3.353 3.353 3.809 -0.456 RESID 125 (I): CA 62.708 62.708 63.958 -1.250 RESID 125 (I): H 7.998 7.998 7.437 0.561 RESID 126 (D): N 119.629 119.629 119.531 0.098 RESID 126 (D): HA 4.268 4.268 4.595 -0.327 RESID 126 (D): CA 53.740 53.740 54.788 -1.048 RESID 126 (D): CB 37.669 37.669 41.660 -3.991 RESID 126 (D): H 8.093 8.093 7.664 0.429 RESID 127 (A): N 121.521 121.521 121.981 -0.460 RESID 127 (A): HA 4.375 4.375 4.419 -0.044 RESID 127 (A): CA 49.382 49.382 52.512 -3.130 RESID 127 (A): CB 17.572 17.572 18.167 -0.595 RESID 127 (A): H 7.401 7.401 7.238 0.163 RESID 128 (C): N 117.604 117.604 116.167 1.437 RESID 128 (C): HA 4.513 4.513 5.125 -0.612 RESID 128 (C): CA 58.740 58.740 55.890 2.850 RESID 128 (C): CB 27.155 27.155 29.840 -2.685 RESID 128 (C): H 7.317 7.317 7.188 0.129 RESID 129 (I): N 121.508 121.508 121.012 0.496 RESID 129 (I): HA 4.278 4.278 4.166 0.112 RESID 129 (I): CA 57.170 57.170 62.086 -4.916 RESID 129 (I): CB 37.118 37.118 38.661 -1.543 RESID 129 (I): H 8.959 8.959 8.187 0.772 RESID 130 (E): N 127.148 127.148 126.253 0.895 RESID 130 (E): HA 5.313 5.313 4.704 0.609 RESID 130 (E): CA 51.701 51.701 55.008 -3.307 RESID 130 (E): CB 28.511 28.511 32.958 -4.447 RESID 130 (E): H 8.393 8.393 8.478 -0.085 RESID 131 (E): N 127.652 127.652 124.171 3.481 RESID 131 (E): HA 4.456 4.456 4.557 -0.101 RESID 131 (E): CA 53.082 53.082 55.323 -2.241 RESID 131 (E): CB 29.669 29.669 32.439 -2.770 RESID 131 (E): H 9.126 9.126 8.506 0.620 RESID 133 (G): N 104.859 104.859 104.761 0.098 RESID 133 (G): CA 42.577 42.577 45.045 -2.468 RESID 133 (G): H 8.791 8.791 8.290 0.501 RESID 134 (K): N 122.658 122.658 115.983 6.675 RESID 134 (K): HA 4.407 4.407 4.438 -0.031 RESID 134 (K): CA 51.842 51.842 55.177 -3.335 RESID 134 (K): CB 33.345 33.345 34.202 -0.857 RESID 134 (K): H 7.808 7.808 7.221 0.587 RESID 135 (L): N 121.163 121.163 118.325 2.838 RESID 135 (L): H 8.109 8.109 8.202 -0.093 RESID 136 (Y): N 117.663 117.663 118.578 -0.915 RESID 136 (Y): HA 5.690 5.690 5.323 0.367 RESID 136 (Y): CA 53.749 53.749 57.085 -3.336 RESID 136 (Y): CB 39.997 39.997 42.886 -2.889 RESID 136 (Y): H 8.893 8.893 8.765 0.128 RESID 137 (L): N 122.600 122.600 121.144 1.456 RESID 137 (L): HA 4.698 4.698 4.777 -0.079 RESID 137 (L): CA 50.890 50.890 53.325 -2.435 RESID 137 (L): CB 43.361 43.361 45.148 -1.787 RESID 137 (L): H 8.672 8.672 9.207 -0.535 RESID 138 (C): N 122.716 122.716 124.248 -1.532 RESID 138 (C): HA 4.979 4.979 4.442 0.537 RESID 138 (C): CA 56.767 56.767 60.248 -3.481 RESID 138 (C): CB 25.374 25.374 28.316 -2.942 RESID 138 (C): H 8.351 8.351 8.892 -0.541 RESID 139 (V): N 120.003 120.003 125.827 -5.824 RESID 139 (V): HA 4.358 4.358 4.433 -0.075 RESID 139 (V): CA 57.270 57.270 62.272 -5.002 RESID 139 (V): CB 32.351 32.351 34.001 -1.649 RESID 139 (V): H 8.504 8.504 8.422 0.082 RESID 140 (S): N 117.330 117.330 117.894 -0.564 RESID 140 (S): HA 5.279 5.279 4.773 0.506 RESID 140 (S): CA 54.327 54.327 58.501 -4.174 RESID 140 (S): CB 62.714 62.714 61.723 0.991 RESID 140 (S): H 8.230 8.230 8.455 -0.225 RESID 141 (S): N 123.696 123.696 115.916 7.780 RESID 141 (S): H 9.237 9.237 8.024 1.213 RESID 142 (P): HA 4.152 4.152 4.678 -0.526 RESID 142 (P): CA 62.677 62.677 62.832 -0.155 RESID 142 (P): CB 29.152 29.152 31.984 -2.832 RESID 143 (T): N 104.358 104.358 110.301 -5.943 RESID 143 (T): H 7.663 7.663 8.218 -0.555 RESID 144 (I): N 125.490 125.490 122.033 3.457 RESID 144 (I): HA 4.176 4.176 3.994 0.182 RESID 144 (I): CA 57.360 57.360 61.954 -4.594 RESID 144 (I): CB 36.030 36.030 37.866 -1.836 RESID 144 (I): H 7.465 7.465 7.470 -0.005 RESID 145 (K): N 125.943 125.943 119.039 6.904 RESID 145 (K): HA 4.402 4.402 3.877 0.525 RESID 145 (K): CA 51.420 51.420 58.091 -6.671 RESID 145 (K): CB 29.784 29.784 30.615 -0.831 RESID 145 (K): H 8.266 8.266 7.825 0.441 RESID 146 (D): N 123.335 123.335 120.148 3.187 RESID 146 (D): HA 3.794 3.794 4.511 -0.717 RESID 146 (D): CA 52.220 52.220 54.910 -2.689 RESID 146 (D): CB 36.573 36.573 41.750 -5.177 RESID 146 (D): H 8.676 8.676 7.996 0.680 RESID 147 (K): N 123.100 123.100 124.308 -1.208 RESID 147 (K): H 8.487 8.487 8.240 0.247 RESID 149 (V): N 124.600 124.600 117.178 7.422 RESID 149 (V): HA 4.626 4.626 4.684 -0.058 RESID 149 (V): CB 29.903 29.903 35.428 -5.525 RESID 149 (V): H 9.108 9.108 8.505 0.603 RESID 150 (Q): N 124.500 124.500 124.377 0.123 RESID 150 (Q): CB 26.432 26.432 30.079 -3.647 RESID 150 (Q): H 8.518 8.518 8.683 -0.165 RESID 151 (I): N 128.000 128.000 127.064 0.936 RESID 151 (I): CB 34.305 34.305 42.246 -7.941 RESID 151 (I): H 8.402 8.402 8.786 -0.384 RESID 152 (R): N 127.200 127.200 124.144 3.056 RESID 152 (R): HA 5.146 5.146 5.029 0.117 RESID 152 (R): CA 49.680 49.680 54.181 -4.502 RESID 152 (R): CB 29.767 29.767 32.986 -3.219 RESID 152 (R): H 9.351 9.351 8.429 0.922 RESID 153 (P): HA 5.021 5.021 5.648 -0.627 RESID 153 (P): CA 59.003 59.003 62.047 -3.044 RESID 153 (P): CB 30.357 30.357 33.514 -3.157 RESID 154 (W): N 125.145 125.145 120.254 4.891 RESID 154 (W): HA 5.030 5.030 5.039 -0.009 RESID 154 (W): CA 53.310 53.310 56.664 -3.354 RESID 154 (W): CB 29.024 29.024 33.327 -4.303 RESID 154 (W): H 10.691 10.691 8.313 2.378 RESID 155 (N): N 129.000 129.000 124.905 4.095 RESID 155 (N): HA 4.451 4.451 4.792 -0.341 RESID 155 (N): CA 49.450 49.450 51.304 -1.854 RESID 155 (N): CB 35.636 35.636 36.578 -0.942 RESID 155 (N): H 8.148 8.148 7.812 0.336 RESID 156 (L): N 124.700 124.700 116.155 8.545 RESID 156 (L): HA 4.121 4.121 4.670 -0.549 RESID 156 (L): CA 54.280 54.280 56.923 -2.643 RESID 156 (L): CB 38.090 38.090 40.926 -2.836 RESID 156 (L): H 8.275 8.275 7.645 0.630 RESID 157 (S): N 113.315 113.315 109.330 3.985 RESID 157 (S): HA 4.210 4.210 4.453 -0.243 RESID 157 (S): CA 57.310 57.310 58.632 -1.322 RESID 157 (S): CB 60.121 60.121 63.381 -3.260 RESID 157 (S): H 8.505 8.505 7.673 0.832 RESID 158 (D): N 120.177 120.177 120.609 -0.432 RESID 158 (D): HA 4.830 4.830 4.802 0.028 RESID 158 (D): CA 52.414 52.414 53.888 -1.474 RESID 158 (D): CB 37.319 37.319 42.392 -5.073 RESID 158 (D): H 7.715 7.715 7.856 -0.141 RESID 159 (S): N 112.200 112.200 115.874 -3.674 RESID 159 (S): HA 4.420 4.420 4.414 0.006 RESID 159 (S): CA 57.730 57.730 61.014 -3.284 RESID 159 (S): CB 61.028 61.028 63.456 -2.428 RESID 159 (S): H 7.582 7.582 7.618 -0.036 RESID 160 (D): N 119.564 119.564 120.597 -1.033 RESID 160 (D): HA 5.259 5.259 4.920 0.339 RESID 160 (D): CA 51.530 51.530 54.008 -2.478 RESID 160 (D): CB 43.621 43.621 41.330 2.291 RESID 160 (D): H 7.300 7.300 7.682 -0.382 RESID 161 (F): N 121.500 121.500 123.588 -2.088 RESID 161 (F): HA 4.569 4.569 4.629 -0.060 RESID 161 (F): CB 38.575 38.575 42.333 -3.758 RESID 161 (F): H 8.699 8.699 8.873 -0.174 RESID 162 (V): N 129.301 129.301 121.138 8.163 RESID 162 (V): HA 3.832 3.832 4.534 -0.702 RESID 162 (V): CA 58.855 58.855 62.380 -3.525 RESID 162 (V): CB 28.671 28.671 35.275 -6.604 RESID 162 (V): H 8.020 8.020 8.377 -0.357 RESID 163 (M): N 128.410 128.410 125.402 3.008 RESID 163 (M): HA 3.818 3.818 4.797 -0.979 RESID 163 (M): CA 53.767 53.767 55.399 -1.632 RESID 163 (M): CB 31.896 31.896 34.474 -2.578 RESID 163 (M): H 7.214 7.214 8.750 -1.536 RESID 164 (D): N 116.727 116.727 119.761 -3.034 RESID 164 (D): HA 4.582 4.582 4.863 -0.281 RESID 164 (D): CB 38.718 38.718 43.864 -5.146 RESID 164 (D): H 7.721 7.721 7.890 -0.169 RESID 166 (S): N 116.619 116.619 115.566 1.053 RESID 166 (S): HA 4.194 4.194 4.330 -0.136 RESID 166 (S): CA 56.808 56.808 59.740 -2.932 RESID 166 (S): CB 60.731 60.731 63.492 -2.761 RESID 166 (S): H 8.310 8.310 8.422 -0.112 RESID 167 (Q): N 121.164 121.164 119.593 1.571 RESID 167 (Q): HA 4.612 4.612 4.784 -0.172 RESID 167 (Q): CB 26.455 26.455 29.953 -3.498 RESID 167 (Q): H 6.936 6.936 7.913 -0.977 RESID 168 (P): HA 4.191 4.191 4.285 -0.094 RESID 168 (P): CA 58.869 58.869 62.764 -3.895 RESID 168 (P): CB 28.862 28.862 32.265 -3.403 RESID 169 (L): N 123.552 123.552 119.838 3.714 RESID 169 (L): HA 3.758 3.758 4.510 -0.752 RESID 169 (L): CA 51.798 51.798 54.323 -2.525 RESID 169 (L): CB 37.603 37.603 43.009 -5.406 RESID 169 (L): H 8.168 8.168 8.102 0.066 RESID 170 (D): N 125.918 125.918 123.727 2.191 RESID 170 (D): H 8.414 8.414 8.250 0.164 RESID 171 (P): HA 4.082 4.082 4.456 -0.374 RESID 171 (P): CA 62.190 62.190 64.702 -2.512 RESID 171 (P): CB 29.457 29.457 32.465 -3.007 RESID 172 (R): N 114.928 114.928 117.969 -3.041 RESID 172 (R): HA 4.050 4.050 4.267 -0.217 RESID 172 (R): CA 54.401 54.401 57.577 -3.176 RESID 172 (R): CB 26.160 26.160 29.695 -3.535 RESID 172 (R): H 7.914 7.914 8.461 -0.547 RESID 173 (K): N 117.412 117.412 117.188 0.224 RESID 173 (K): HA 3.282 3.282 4.573 -1.291 RESID 173 (K): CA 52.416 52.416 54.074 -1.657 RESID 173 (K): CB 30.367 30.367 32.592 -2.225 RESID 173 (K): H 7.401 7.401 7.809 -0.408 RESID 174 (T): N 116.695 116.695 116.725 -0.030 RESID 174 (T): HA 5.483 5.483 4.789 0.694 RESID 174 (T): CA 58.529 58.529 62.159 -3.630 RESID 174 (T): CB 66.690 66.690 71.627 -4.937 RESID 174 (T): H 6.913 6.913 7.379 -0.466 RESID 175 (I): N 119.419 119.419 121.646 -2.227 RESID 175 (I): HA 5.138 5.138 4.609 0.529 RESID 175 (I): CA 56.590 56.590 60.317 -3.727 RESID 175 (I): CB 36.499 36.499 42.692 -6.193 RESID 175 (I): H 9.448 9.448 9.133 0.315 RESID 176 (F): N 124.147 124.147 125.099 -0.952 RESID 176 (F): HA 4.932 4.932 5.367 -0.435 RESID 176 (F): CA 53.947 53.947 55.728 -1.782 RESID 176 (F): CB 39.305 39.305 43.337 -4.032 RESID 176 (F): H 9.429 9.429 9.393 0.036 RESID 177 (V): N 126.730 126.730 125.199 1.531 RESID 177 (V): HA 4.809 4.809 4.844 -0.035 RESID 177 (V): CA 56.758 56.758 60.517 -3.759 RESID 177 (V): CB 29.783 29.783 34.922 -5.139 RESID 177 (V): H 8.108 8.108 8.311 -0.203 RESID 178 (G): N 114.008 114.008 113.295 0.713 RESID 178 (G): CA 41.570 41.570 43.467 -1.897 RESID 178 (G): H 9.031 9.031 8.933 0.098 RESID 179 (G): N 111.427 111.427 112.401 -0.974 RESID 179 (G): CA 43.020 43.020 45.037 -2.017 RESID 179 (G): H 8.126 8.126 8.004 0.122 RESID 180 (V): N 120.317 120.317 117.748 2.569 RESID 180 (V): HA 3.313 3.313 4.859 -1.546 RESID 180 (V): CA 57.720 57.720 58.793 -1.073 RESID 180 (V): CB 29.608 29.608 32.722 -3.114 RESID 180 (V): H 6.852 6.852 7.602 -0.750 RESID 181 (P): HA 4.234 4.234 4.499 -0.265 RESID 181 (P): CA 59.748 59.748 62.936 -3.188 RESID 182 (R): N 124.337 124.337 119.194 5.143 RESID 182 (R): H 8.691 8.691 8.168 0.523 RESID 183 (P): HA 4.396 4.396 4.602 -0.206 RESID 183 (P): CA 60.670 60.670 63.790 -3.120 RESID 183 (P): CB 28.825 28.825 31.889 -3.064 RESID 184 (L): N 121.200 121.200 120.637 0.563 RESID 184 (L): HA 3.862 3.862 4.722 -0.860 RESID 184 (L): CA 53.230 53.230 54.241 -1.011 RESID 184 (L): CB 40.411 40.411 44.136 -3.725 RESID 184 (L): H 7.450 7.450 8.351 -0.901 RESID 185 (R): N 124.000 124.000 120.209 3.791 RESID 185 (R): HA 4.464 4.464 4.651 -0.187 RESID 185 (R): H 8.376 8.376 8.508 -0.132 RESID 186 (A): N 125.906 125.906 120.912 4.994 RESID 186 (A): HA 3.541 3.541 3.912 -0.371 RESID 186 (A): CA 54.006 54.006 53.471 0.534 RESID 186 (A): CB 14.801 14.801 17.121 -2.320 RESID 186 (A): H 8.547 8.547 8.287 0.260 RESID 187 (V): N 116.224 116.224 118.560 -2.336 RESID 187 (V): HA 2.954 2.954 3.540 -0.586 RESID 187 (V): CA 60.592 60.592 65.597 -5.005 RESID 187 (V): CB 27.573 27.573 31.672 -4.099 RESID 187 (V): H 8.699 8.699 8.178 0.521 RESID 188 (E): N 120.948 120.948 118.463 2.485 RESID 188 (E): HA 3.587 3.587 4.057 -0.470 RESID 188 (E): CA 55.458 55.458 58.699 -3.241 RESID 188 (E): CB 26.318 26.318 28.877 -2.559 RESID 188 (E): H 6.125 6.125 8.514 -2.389 RESID 189 (L): N 119.955 119.955 121.697 -1.742 RESID 189 (L): HA 3.699 3.699 3.983 -0.284 RESID 189 (L): CA 54.909 54.909 57.447 -2.538 RESID 189 (L): CB 38.017 38.017 41.644 -3.627 RESID 189 (L): H 7.536 7.536 7.035 0.501 RESID 190 (A): N 118.791 118.791 120.599 -1.808 RESID 190 (A): HA 3.565 3.565 3.955 -0.390 RESID 190 (A): CA 52.506 52.506 54.861 -2.355 RESID 190 (A): CB 15.577 15.577 18.403 -2.826 RESID 190 (A): H 8.121 8.121 7.764 0.357 RESID 191 (M): N 116.393 116.393 116.154 0.239 RESID 191 (M): HA 3.875 3.875 4.275 -0.400 RESID 191 (M): CA 55.763 55.763 57.713 -1.950 RESID 191 (M): CB 29.141 29.141 32.473 -3.332 RESID 191 (M): H 7.827 7.827 7.455 0.372 RESID 192 (I): N 121.222 121.222 117.687 3.535 RESID 192 (I): HA 3.548 3.548 3.881 -0.333 RESID 192 (I): CA 62.245 62.245 64.043 -1.798 RESID 192 (I): CB 36.148 36.148 37.725 -1.577 RESID 192 (I): H 8.189 8.189 7.338 0.851 RESID 193 (M): N 116.171 116.171 117.890 -1.719 RESID 193 (M): HA 4.331 4.331 4.166 0.165 RESID 193 (M): CA 54.085 54.085 57.163 -3.078 RESID 193 (M): CB 28.849 28.849 31.069 -2.220 RESID 193 (M): H 7.632 7.632 7.529 0.103 RESID 194 (D): N 122.971 122.971 117.946 5.025 RESID 194 (D): HA 4.231 4.231 4.698 -0.467 RESID 194 (D): CA 55.322 55.322 54.872 0.450 RESID 194 (D): CB 40.060 40.060 41.328 -1.268 RESID 194 (D): H 8.802 8.802 7.760 1.042 RESID 195 (R): N 119.387 119.387 118.650 0.737 RESID 195 (R): HA 3.933 3.933 4.202 -0.269 RESID 195 (R): CA 55.770 55.770 57.475 -1.705 RESID 195 (R): CB 27.078 27.078 29.922 -2.844 RESID 195 (R): H 7.796 7.796 7.543 0.253 RESID 196 (L): N 118.014 118.014 120.495 -2.481 RESID 196 (L): HA 3.764 3.764 3.898 -0.134 RESID 196 (L): CA 54.450 54.450 57.135 -2.685 RESID 196 (L): CB 39.829 39.829 42.423 -2.594 RESID 196 (L): H 7.176 7.176 7.560 -0.384 RESID 197 (Y): N 115.117 115.117 114.319 0.798 RESID 197 (Y): HA 4.784 4.784 4.703 0.081 RESID 197 (Y): CA 55.120 55.120 57.711 -2.591 RESID 197 (Y): CB 39.360 39.360 39.913 -0.553 RESID 197 (Y): H 7.941 7.941 7.550 0.391 RESID 198 (G): N 111.692 111.692 108.006 3.686 RESID 198 (G): CA 41.330 41.330 45.438 -4.107 RESID 198 (G): H 8.070 8.070 8.007 0.063 RESID 199 (G): N 100.236 100.236 106.999 -6.763 RESID 199 (G): CA 44.419 44.419 45.228 -0.809 RESID 199 (G): H 7.755 7.755 8.591 -0.836 RESID 200 (V): N 122.179 122.179 117.217 4.962 RESID 200 (V): HA 3.694 3.694 3.756 -0.062 RESID 200 (V): CA 61.621 61.621 63.842 -2.221 RESID 200 (V): CB 29.141 29.141 32.512 -3.371 RESID 200 (V): H 8.087 8.087 7.605 0.482 RESID 201 (C): N 121.071 121.071 127.672 -6.601 RESID 201 (C): HA 4.943 4.943 4.848 0.095 RESID 201 (C): CA 53.821 53.821 58.320 -4.499 RESID 201 (C): CB 26.777 26.777 30.376 -3.599 RESID 201 (C): H 9.177 9.177 8.846 0.331 RESID 202 (Y): N 127.927 127.927 119.493 8.434 RESID 202 (Y): HA 5.190 5.190 5.031 0.159 RESID 202 (Y): CA 54.430 54.430 57.054 -2.624 RESID 202 (Y): CB 39.657 39.657 41.899 -2.242 RESID 202 (Y): H 7.748 7.748 7.832 -0.084 RESID 203 (A): N 128.633 128.633 124.725 3.908 RESID 203 (A): HA 4.668 4.668 5.028 -0.360 RESID 203 (A): CA 47.838 47.838 50.869 -3.031 RESID 203 (A): CB 20.030 20.030 22.443 -2.413 RESID 203 (A): H 8.135 8.135 8.012 0.123 RESID 204 (G): N 107.366 107.366 105.440 1.926 RESID 204 (G): CA 41.300 41.300 45.611 -4.311 RESID 204 (G): H 8.798 8.798 8.506 0.292 RESID 205 (I): N 122.700 122.700 120.445 2.255 RESID 205 (I): CB 36.207 36.207 38.843 -2.636 RESID 205 (I): H 8.882 8.882 8.087 0.795 RESID 206 (D): N 129.550 129.550 126.116 3.434 RESID 206 (D): HA 4.524 4.524 4.652 -0.128 RESID 206 (D): CA 51.810 51.810 55.005 -3.195 RESID 206 (D): CB 37.485 37.485 42.734 -5.249 RESID 206 (D): H 8.765 8.765 8.494 0.271 RESID 207 (T): N 113.305 113.305 115.066 -1.761 RESID 207 (T): HA 4.678 4.678 4.682 -0.004 RESID 207 (T): CB 69.251 69.251 72.634 -3.383 RESID 207 (T): H 8.111 8.111 8.397 -0.286 RESID 208 (D): N 123.334 123.334 121.770 1.564 RESID 208 (D): HA 4.710 4.710 4.895 -0.185 RESID 208 (D): CA 49.620 49.620 51.817 -2.197 RESID 208 (D): CB 39.160 39.160 42.774 -3.614 RESID 208 (D): H 8.576 8.576 8.822 -0.246 RESID 210 (E): N 118.451 118.451 118.712 -0.261 RESID 210 (E): HA 4.204 4.204 4.188 0.016 RESID 210 (E): CA 55.334 55.334 58.328 -2.994 RESID 210 (E): CB 27.248 27.248 30.173 -2.925 RESID 210 (E): H 7.798 7.798 8.409 -0.611 RESID 211 (L): N 119.247 119.247 110.895 8.352 RESID 211 (L): HA 4.332 4.332 4.799 -0.467 RESID 211 (L): CA 51.248 51.248 53.727 -2.479 RESID 211 (L): H 9.677 9.677 7.528 2.149 RESID 212 (K): N 120.800 120.800 118.409 2.391 RESID 212 (K): HA 4.019 4.019 4.070 -0.051 RESID 212 (K): CA 53.652 53.652 57.467 -3.815 RESID 212 (K): H 8.105 8.105 8.389 -0.284 RESID 213 (Y): N 118.900 118.900 119.761 -0.861 RESID 213 (Y): H 7.305 7.305 7.729 -0.424 RESID 215 (K): N 119.800 119.800 124.402 -4.602 RESID 215 (K): HA 4.299 4.299 4.420 -0.121 RESID 215 (K): CA 52.560 52.560 54.903 -2.342 RESID 215 (K): H 8.364 8.364 8.258 0.106 RESID 216 (G): N 109.618 109.618 107.513 2.105 RESID 216 (G): CA 42.820 42.820 45.221 -2.401 RESID 216 (G): H 8.190 8.190 8.538 -0.348 RESID 217 (A): N 121.816 121.816 120.356 1.460 RESID 217 (A): HA 4.922 4.922 4.790 0.132 RESID 217 (A): H 7.476 7.476 7.299 0.177 RESID 218 (G): N 107.137 107.137 105.558 1.579 RESID 218 (G): CA 42.437 42.437 44.472 -2.035 RESID 218 (G): H 8.489 8.489 8.513 -0.024 RESID 219 (R): N 119.609 119.609 116.579 3.030 RESID 219 (R): HA 5.478 5.478 5.148 0.330 RESID 219 (R): CA 51.409 51.409 54.984 -3.575 RESID 219 (R): CB 32.440 32.440 34.447 -2.007 RESID 219 (R): H 9.024 9.024 9.030 -0.006 RESID 220 (V): N 119.200 119.200 119.178 0.022 RESID 220 (V): HA 4.502 4.502 4.667 -0.165 RESID 220 (V): CA 57.918 57.918 61.369 -3.451 RESID 220 (V): H 8.156 8.156 8.718 -0.562 RESID 221 (A): N 130.527 130.527 127.173 3.354 RESID 221 (A): HA 5.161 5.161 5.243 -0.082 RESID 221 (A): CA 47.750 47.750 50.914 -3.164 RESID 221 (A): CB 19.901 19.901 20.569 -0.668 RESID 221 (A): H 9.078 9.078 9.038 0.040 RESID 222 (F): N 121.051 121.051 119.953 1.098 RESID 222 (F): HA 5.479 5.479 4.673 0.806 RESID 222 (F): CA 53.880 53.880 55.773 -1.893 RESID 222 (F): CB 40.178 40.178 39.372 0.806 RESID 222 (F): H 8.490 8.490 8.621 -0.131 RESID 223 (S): N 114.321 114.321 118.710 -4.389 RESID 223 (S): HA 4.476 4.476 3.344 1.132 RESID 223 (S): CA 54.827 54.827 58.213 -3.386 RESID 223 (S): CB 61.726 61.726 61.193 0.533 RESID 223 (S): H 10.068 10.068 7.793 2.275 RESID 224 (N): N 117.366 117.366 120.164 -2.798 RESID 224 (N): HA 4.953 4.953 4.875 0.078 RESID 224 (N): CA 49.240 49.240 53.240 -4.000 RESID 224 (N): H 7.305 7.305 8.475 -1.170 RESID 226 (Q): N 119.965 119.965 120.700 -0.735 RESID 226 (Q): HA 3.862 3.862 3.892 -0.030 RESID 226 (Q): CA 57.061 57.061 58.213 -1.152 RESID 226 (Q): CB 24.752 24.752 28.428 -3.676 RESID 226 (Q): H 8.208 8.208 8.725 -0.517 RESID 227 (S): N 120.310 120.310 114.905 5.405 RESID 227 (S): HA 3.903 3.903 4.150 -0.247 RESID 227 (S): CA 60.013 60.013 61.186 -1.173 RESID 227 (S): CB 60.731 60.731 63.004 -2.273 RESID 227 (S): H 8.440 8.440 8.115 0.325 RESID 228 (Y): N 119.894 119.894 119.882 0.012 RESID 228 (Y): HA 2.977 2.977 4.010 -1.033 RESID 228 (Y): CA 57.780 57.780 59.604 -1.824 RESID 228 (Y): CB 35.028 35.028 37.714 -2.686 RESID 228 (Y): H 6.301 6.301 7.438 -1.137 RESID 229 (I): N 118.643 118.643 119.115 -0.472 RESID 229 (I): HA 3.204 3.204 3.154 0.050 RESID 229 (I): CA 59.746 59.746 62.102 -2.356 RESID 229 (I): CB 33.988 33.988 36.045 -2.057 RESID 229 (I): H 8.218 8.218 6.967 1.251 RESID 230 (A): N 125.700 125.700 121.192 4.508 RESID 230 (A): HA 3.739 3.739 3.956 -0.217 RESID 230 (A): H 7.749 7.749 7.661 0.088 RESID 231 (A): N 121.943 121.943 117.697 4.246 RESID 231 (A): HA 2.786 2.786 4.589 -1.803 RESID 231 (A): CA 51.540 51.540 52.795 -1.255 RESID 231 (A): CB 15.400 15.400 19.636 -4.236 RESID 231 (A): H 6.989 6.989 7.312 -0.323 RESID 232 (I): N 111.341 111.341 116.513 -5.172 RESID 232 (I): HA 3.501 3.501 4.239 -0.738 RESID 232 (I): CA 59.987 59.987 61.108 -1.121 RESID 232 (I): CB 34.285 34.285 38.968 -4.683 RESID 232 (I): H 7.514 7.514 7.501 0.013 RESID 233 (S): N 117.067 117.067 115.596 1.471 RESID 233 (S): HA 4.007 4.007 4.374 -0.367 RESID 233 (S): CA 57.955 57.955 59.712 -1.757 RESID 233 (S): CB 60.090 60.090 63.711 -3.621 RESID 233 (S): H 7.786 7.786 7.615 0.171 RESID 234 (A): N 125.212 125.212 123.949 1.263 RESID 234 (A): HA 4.218 4.218 4.715 -0.497 RESID 234 (A): CA 50.332 50.332 50.777 -0.445 RESID 234 (A): CB 16.181 16.181 18.619 -2.438 RESID 234 (A): H 7.058 7.058 7.933 -0.875 RESID 235 (R): N 115.145 115.145 121.023 -5.878 RESID 235 (R): HA 3.657 3.657 4.345 -0.688 RESID 235 (R): CA 57.898 57.898 56.304 1.594 RESID 235 (R): CB 26.803 26.803 29.349 -2.546 RESID 235 (R): H 7.294 7.294 8.356 -1.062 RESID 236 (F): N 117.855 117.855 116.795 1.060 RESID 236 (F): HA 5.560 5.560 5.575 -0.015 RESID 236 (F): CA 53.134 53.134 55.851 -2.717 RESID 236 (F): CB 38.926 38.926 42.763 -3.837 RESID 236 (F): H 8.324 8.324 7.499 0.825 RESID 237 (V): N 121.353 121.353 120.775 0.578 RESID 237 (V): HA 4.219 4.219 4.382 -0.163 RESID 237 (V): CA 57.420 57.420 60.889 -3.469 RESID 237 (V): CB 32.989 32.989 32.179 0.810 RESID 237 (V): H 8.651 8.651 8.444 0.207 RESID 238 (Q): N 127.520 127.520 117.167 10.353 RESID 238 (Q): HA 4.313 4.313 4.035 0.278 RESID 238 (Q): CA 51.860 51.860 57.612 -5.752 RESID 238 (Q): CB 25.171 25.171 27.847 -2.676 RESID 238 (Q): H 8.521 8.521 8.375 0.146 RESID 239 (L): N 129.257 129.257 120.647 8.610 RESID 239 (L): HA 4.196 4.196 4.042 0.154 RESID 239 (L): CA 51.580 51.580 55.682 -4.102 RESID 239 (L): CB 39.241 39.241 42.474 -3.233 RESID 239 (L): H 8.990 8.990 8.180 0.810 RESID 240 (Q): N 123.621 123.621 120.795 2.826 RESID 240 (Q): HA 5.048 5.048 4.641 0.407 RESID 240 (Q): CA 51.548 51.548 55.405 -3.857 RESID 240 (Q): CB 27.620 27.620 29.608 -1.988 RESID 240 (Q): H 7.821 7.821 8.541 -0.720 RESID 241 (H): N 125.123 125.123 120.532 4.591 RESID 241 (H): HA 4.385 4.385 4.806 -0.421 RESID 241 (H): CA 53.950 53.950 55.144 -1.194 RESID 241 (H): CB 29.706 29.706 32.157 -2.451 RESID 241 (H): H 8.327 8.327 8.255 0.072 RESID 244 (I): N 122.800 122.800 120.282 2.518 RESID 244 (I): HA 3.813 3.813 4.082 -0.269 RESID 244 (I): CA 58.200 58.200 60.970 -2.770 RESID 244 (I): CB 35.039 35.039 39.003 -3.964 RESID 244 (I): H 8.075 8.075 7.425 0.650 RESID 245 (D): N 129.002 129.002 124.314 4.688 RESID 245 (D): HA 5.132 5.132 4.638 0.494 RESID 245 (D): CA 50.628 50.628 55.275 -4.647 RESID 245 (D): CB 38.310 38.310 41.986 -3.675 RESID 245 (D): H 8.231 8.231 8.717 -0.486 RESID 246 (K): N 125.106 125.106 115.642 9.464 RESID 246 (K): HA 4.475 4.475 4.374 0.101 RESID 246 (K): CA 51.812 51.812 56.400 -4.588 RESID 246 (K): CB 33.996 33.996 33.314 0.682 RESID 246 (K): H 8.498 8.498 8.153 0.345 RESID 247 (R): N 128.309 128.309 118.676 9.633 RESID 247 (R): HA 4.716 4.716 4.575 0.141 RESID 247 (R): CA 53.080 53.080 56.112 -3.032 RESID 247 (R): CB 28.187 28.187 32.279 -4.092 RESID 247 (R): H 8.446 8.446 7.730 0.716 RESID 248 (V): N 121.880 121.880 117.411 4.469 RESID 248 (V): HA 4.810 4.810 4.620 0.190 RESID 248 (V): CA 56.320 56.320 59.504 -3.184 RESID 248 (V): CB 30.494 30.494 35.425 -4.931 RESID 248 (V): H 9.013 9.013 8.339 0.674 RESID 249 (E): N 122.036 122.036 120.831 1.205 RESID 249 (E): HA 4.421 4.421 5.585 -1.164 RESID 249 (E): CA 51.500 51.500 54.716 -3.216 RESID 249 (E): CB 29.500 29.500 33.648 -4.148 RESID 249 (E): H 8.071 8.071 8.165 -0.094 RESID 250 (V): N 124.823 124.823 123.383 1.440 RESID 250 (V): HA 5.013 5.013 5.273 -0.260 RESID 250 (V): CA 57.420 57.420 61.462 -4.042 RESID 250 (V): CB 31.083 31.083 34.917 -3.834 RESID 250 (V): H 8.864 8.864 8.346 0.518 RESID 251 (K): N 124.108 124.108 123.398 0.710 RESID 251 (K): HA 4.856 4.856 4.926 -0.070 RESID 251 (K): CA 50.475 50.475 53.402 -2.927 RESID 251 (K): CB 31.807 31.807 32.205 -0.398 RESID 251 (K): H 8.793 8.793 8.759 0.034 RESID 253 (Y): N 125.100 125.100 123.180 1.920 RESID 253 (Y): HA 4.292 4.292 4.481 -0.189 RESID 253 (Y): CA 56.520 56.520 59.410 -2.890 RESID 253 (Y): CB 36.872 36.872 39.769 -2.897 RESID 253 (Y): H 8.458 8.458 8.494 -0.036 N HA C CA CB H RESID 58 (E): 2.224 ----- ----- ----- ----- 0.094 RESID 59 (R): 1.851 ----- ----- ----- ----- -0.195 RESID 60 (V): 1.749 -0.335 ----- -3.527 -3.357 -0.346 RESID 61 (E): -0.352 -0.239 ----- -2.736 -3.724 -0.232 RESID 62 (R): 1.061 -0.537 ----- -2.771 -1.770 0.116 RESID 63 (Y): 0.072 0.839 ----- -2.678 1.199 0.816 RESID 64 (S): -7.169 ----- ----- ----- ----- -0.319 RESID 65 (R): 1.143 -0.089 ----- -1.039 ----- 0.711 RESID 66 (K): -0.133 0.790 ----- -4.843 ----- 0.926 RESID 67 (V): 2.627 -0.598 ----- -2.839 -2.229 0.409 RESID 68 (F): -0.070 ----- ----- ----- -4.585 -1.425 RESID 69 (V): 2.363 0.342 ----- -4.447 -2.263 -0.221 RESID 70 (G): -3.610 ----- ----- -3.563 ----- 0.369 RESID 71 (G): 1.322 ----- ----- -1.801 ----- 0.282 RESID 72 (L): -2.094 -0.733 ----- -0.983 -7.634 0.286 RESID 74 (P): ----- 0.039 ----- -3.458 ----- ----- RESID 75 (D): -0.276 0.411 ----- -3.667 -5.197 0.398 RESID 76 (I): -3.645 0.596 ----- -5.008 ----- -0.486 RESID 77 (D): -1.695 -0.124 ----- -5.002 -3.219 0.024 RESID 78 (E): -7.847 -0.187 ----- -2.638 -2.157 -0.663 RESID 79 (D): 2.023 -0.119 ----- ----- ----- 0.103 RESID 80 (E): 4.056 0.034 ----- -3.445 -2.685 0.499 RESID 81 (I): 4.332 -0.297 ----- 0.372 -2.381 1.265 RESID 82 (T): 0.074 -0.516 ----- -1.097 -3.007 0.283 RESID 83 (A): 1.440 -0.783 ----- -0.564 -4.200 0.825 RESID 84 (S): -1.773 -0.191 ----- -2.530 -3.017 0.119 RESID 85 (F): -4.441 0.215 ----- -0.460 ----- -0.171 RESID 86 (R): 1.135 ----- ----- ----- ----- -0.484 RESID 87 (R): -1.734 ----- ----- ----- ----- -1.114 RESID 88 (F): 1.033 0.063 ----- -1.409 -3.123 -0.746 RESID 89 (G): 3.550 ----- ----- ----- ----- -0.140 RESID 90 (P): ----- -0.344 ----- -2.676 -3.163 ----- RESID 91 (L): 4.108 -0.169 ----- -0.826 -5.743 -0.121 RESID 92 (I): -3.561 -0.288 ----- -2.178 -1.923 -1.388 RESID 93 (V): 4.450 -0.120 ----- ----- ----- 0.393 RESID 94 (D): 5.864 0.332 ----- ----- -0.356 0.548 RESID 95 (W): -2.252 -0.362 ----- ----- ----- -0.339 RESID 98 (K): 2.822 ----- ----- ----- ----- 0.055 RESID 100 (E): -0.818 ----- ----- ----- ----- 0.491 RESID 105 (F): -2.045 ----- ----- ----- ----- 0.317 RESID 108 (K): 1.682 ----- ----- ----- ----- -0.665 RESID 109 (G): -0.563 ----- ----- -2.342 ----- -0.726 RESID 110 (Y): -0.958 -0.049 ----- -2.751 -1.688 -0.325 RESID 111 (A): -0.271 -0.438 ----- -4.287 -2.949 0.087 RESID 112 (F): -1.529 ----- ----- ----- ----- 0.750 RESID 113 (L): 4.233 -0.905 ----- -4.928 -7.557 0.223 RESID 114 (L): 11.570 0.460 ----- -3.444 -7.465 0.363 RESID 115 (F): 10.732 ----- ----- ----- ----- 0.871 RESID 116 (Q): 2.257 -0.507 ----- ----- ----- -0.482 RESID 117 (D): -2.949 0.234 ----- ----- ----- 0.414 RESID 118 (E): 1.092 -0.412 ----- ----- ----- 0.805 RESID 119 (S): 2.510 ----- ----- ----- ----- 0.665 RESID 120 (S): 2.349 -0.344 ----- -1.125 -2.373 -0.327 RESID 121 (V): -0.779 -1.001 ----- -3.817 -3.806 -0.040 RESID 122 (Q): -0.554 -0.825 ----- ----- ----- -1.016 RESID 123 (A): -2.007 -0.026 ----- ----- ----- -0.355 RESID 124 (L): 2.558 -1.346 ----- -3.167 -3.491 -0.576 RESID 125 (I): 4.292 -0.456 ----- -1.250 ----- 0.561 RESID 126 (D): 0.098 -0.327 ----- -1.048 -3.991 0.429 RESID 127 (A): -0.460 -0.044 ----- -3.130 -0.595 0.163 RESID 128 (C): 1.437 -0.612 ----- 2.850 -2.685 0.129 RESID 129 (I): 0.496 0.112 ----- -4.916 -1.543 0.772 RESID 130 (E): 0.895 0.609 ----- -3.307 -4.447 -0.085 RESID 131 (E): 3.481 -0.101 ----- -2.241 -2.770 0.620 RESID 133 (G): 0.098 ----- ----- -2.468 ----- 0.501 RESID 134 (K): 6.675 -0.031 ----- -3.335 -0.857 0.587 RESID 135 (L): 2.838 ----- ----- ----- ----- -0.093 RESID 136 (Y): -0.915 0.367 ----- -3.336 -2.889 0.128 RESID 137 (L): 1.456 -0.079 ----- -2.435 -1.787 -0.535 RESID 138 (C): -1.532 0.537 ----- -3.481 -2.942 -0.541 RESID 139 (V): -5.824 -0.075 ----- -5.002 -1.649 0.082 RESID 140 (S): -0.564 0.506 ----- -4.174 0.991 -0.225 RESID 141 (S): 7.780 ----- ----- ----- ----- 1.213 RESID 142 (P): ----- -0.526 ----- -0.155 -2.832 ----- RESID 143 (T): -5.943 ----- ----- ----- ----- -0.555 RESID 144 (I): 3.457 0.182 ----- -4.594 -1.836 -0.005 RESID 145 (K): 6.904 0.525 ----- -6.671 -0.831 0.441 RESID 146 (D): 3.187 -0.717 ----- -2.689 -5.177 0.680 RESID 147 (K): -1.208 ----- ----- ----- ----- 0.247 RESID 149 (V): 7.422 -0.058 ----- ----- -5.525 0.603 RESID 150 (Q): 0.123 ----- ----- ----- -3.647 -0.165 RESID 151 (I): 0.936 ----- ----- ----- -7.941 -0.384 RESID 152 (R): 3.056 0.117 ----- -4.502 -3.219 0.922 RESID 153 (P): ----- -0.627 ----- -3.044 -3.157 ----- RESID 154 (W): 4.891 -0.009 ----- -3.354 -4.303 2.378 RESID 155 (N): 4.095 -0.341 ----- -1.854 -0.942 0.336 RESID 156 (L): 8.545 -0.549 ----- -2.643 -2.836 0.630 RESID 157 (S): 3.985 -0.243 ----- -1.322 -3.260 0.832 RESID 158 (D): -0.432 0.028 ----- -1.474 -5.073 -0.141 RESID 159 (S): -3.674 0.006 ----- -3.284 -2.428 -0.036 RESID 160 (D): -1.033 0.339 ----- -2.478 2.291 -0.382 RESID 161 (F): -2.088 -0.060 ----- ----- -3.758 -0.174 RESID 162 (V): 8.163 -0.702 ----- -3.525 -6.604 -0.357 RESID 163 (M): 3.008 -0.979 ----- -1.632 -2.578 -1.536 RESID 164 (D): -3.034 -0.281 ----- ----- -5.146 -0.169 RESID 166 (S): 1.053 -0.136 ----- -2.932 -2.761 -0.112 RESID 167 (Q): 1.571 -0.172 ----- ----- -3.498 -0.977 RESID 168 (P): ----- -0.094 ----- -3.895 -3.403 ----- RESID 169 (L): 3.714 -0.752 ----- -2.525 -5.406 0.066 RESID 170 (D): 2.191 ----- ----- ----- ----- 0.164 RESID 171 (P): ----- -0.374 ----- -2.512 -3.007 ----- RESID 172 (R): -3.041 -0.217 ----- -3.176 -3.535 -0.547 RESID 173 (K): 0.224 -1.291 ----- -1.657 -2.225 -0.408 RESID 174 (T): -0.030 0.694 ----- -3.630 -4.937 -0.466 RESID 175 (I): -2.227 0.529 ----- -3.727 -6.193 0.315 RESID 176 (F): -0.952 -0.435 ----- -1.782 -4.032 0.036 RESID 177 (V): 1.531 -0.035 ----- -3.759 -5.139 -0.203 RESID 178 (G): 0.713 ----- ----- -1.897 ----- 0.098 RESID 179 (G): -0.974 ----- ----- -2.017 ----- 0.122 RESID 180 (V): 2.569 -1.546 ----- -1.073 -3.114 -0.750 RESID 181 (P): ----- -0.265 ----- -3.188 ----- ----- RESID 182 (R): 5.143 ----- ----- ----- ----- 0.523 RESID 183 (P): ----- -0.206 ----- -3.120 -3.064 ----- RESID 184 (L): 0.563 -0.860 ----- -1.011 -3.725 -0.901 RESID 185 (R): 3.791 -0.187 ----- ----- ----- -0.132 RESID 186 (A): 4.994 -0.371 ----- 0.534 -2.320 0.260 RESID 187 (V): -2.336 -0.586 ----- -5.005 -4.099 0.521 RESID 188 (E): 2.485 -0.470 ----- -3.241 -2.559 -2.389 RESID 189 (L): -1.742 -0.284 ----- -2.538 -3.627 0.501 RESID 190 (A): -1.808 -0.390 ----- -2.355 -2.826 0.357 RESID 191 (M): 0.239 -0.400 ----- -1.950 -3.332 0.372 RESID 192 (I): 3.535 -0.333 ----- -1.798 -1.577 0.851 RESID 193 (M): -1.719 0.165 ----- -3.078 -2.220 0.103 RESID 194 (D): 5.025 -0.467 ----- 0.450 -1.268 1.042 RESID 195 (R): 0.737 -0.269 ----- -1.705 -2.844 0.253 RESID 196 (L): -2.481 -0.134 ----- -2.685 -2.594 -0.384 RESID 197 (Y): 0.798 0.081 ----- -2.591 -0.553 0.391 RESID 198 (G): 3.686 ----- ----- -4.107 ----- 0.063 RESID 199 (G): -6.763 ----- ----- -0.809 ----- -0.836 RESID 200 (V): 4.962 -0.062 ----- -2.221 -3.371 0.482 RESID 201 (C): -6.601 0.095 ----- -4.499 -3.599 0.331 RESID 202 (Y): 8.434 0.159 ----- -2.624 -2.242 -0.084 RESID 203 (A): 3.908 -0.360 ----- -3.031 -2.413 0.123 RESID 204 (G): 1.926 ----- ----- -4.311 ----- 0.292 RESID 205 (I): 2.255 ----- ----- ----- -2.636 0.795 RESID 206 (D): 3.434 -0.128 ----- -3.195 -5.249 0.271 RESID 207 (T): -1.761 -0.004 ----- ----- -3.383 -0.286 RESID 208 (D): 1.564 -0.185 ----- -2.197 -3.614 -0.246 RESID 210 (E): -0.261 0.016 ----- -2.994 -2.925 -0.611 RESID 211 (L): 8.352 -0.467 ----- -2.479 ----- 2.149 RESID 212 (K): 2.391 -0.051 ----- -3.815 ----- -0.284 RESID 213 (Y): -0.861 ----- ----- ----- ----- -0.424 RESID 215 (K): -4.602 -0.121 ----- -2.342 ----- 0.106 RESID 216 (G): 2.105 ----- ----- -2.401 ----- -0.348 RESID 217 (A): 1.460 0.132 ----- ----- ----- 0.177 RESID 218 (G): 1.579 ----- ----- -2.035 ----- -0.024 RESID 219 (R): 3.030 0.330 ----- -3.575 -2.007 -0.006 RESID 220 (V): 0.022 -0.165 ----- -3.451 ----- -0.562 RESID 221 (A): 3.354 -0.082 ----- -3.164 -0.668 0.040 RESID 222 (F): 1.098 0.806 ----- -1.893 0.806 -0.131 RESID 223 (S): -4.389 1.132 ----- -3.386 0.533 2.275 RESID 224 (N): -2.798 0.078 ----- -4.000 ----- -1.170 RESID 226 (Q): -0.735 -0.030 ----- -1.152 -3.676 -0.517 RESID 227 (S): 5.405 -0.247 ----- -1.173 -2.273 0.325 RESID 228 (Y): 0.012 -1.033 ----- -1.824 -2.686 -1.137 RESID 229 (I): -0.472 0.050 ----- -2.356 -2.057 1.251 RESID 230 (A): 4.508 -0.217 ----- ----- ----- 0.088 RESID 231 (A): 4.246 -1.803 ----- -1.255 -4.236 -0.323 RESID 232 (I): -5.172 -0.738 ----- -1.121 -4.683 0.013 RESID 233 (S): 1.471 -0.367 ----- -1.757 -3.621 0.171 RESID 234 (A): 1.263 -0.497 ----- -0.445 -2.438 -0.875 RESID 235 (R): -5.878 -0.688 ----- 1.594 -2.546 -1.062 RESID 236 (F): 1.060 -0.015 ----- -2.717 -3.837 0.825 RESID 237 (V): 0.578 -0.163 ----- -3.469 0.810 0.207 RESID 238 (Q): 10.353 0.278 ----- -5.752 -2.676 0.146 RESID 239 (L): 8.610 0.154 ----- -4.102 -3.233 0.810 RESID 240 (Q): 2.826 0.407 ----- -3.857 -1.988 -0.720 RESID 241 (H): 4.591 -0.421 ----- -1.194 -2.451 0.072 RESID 244 (I): 2.518 -0.269 ----- -2.770 -3.964 0.650 RESID 245 (D): 4.688 0.494 ----- -4.647 -3.675 -0.486 RESID 246 (K): 9.464 0.101 ----- -4.588 0.682 0.345 RESID 247 (R): 9.633 0.141 ----- -3.032 -4.092 0.716 RESID 248 (V): 4.469 0.190 ----- -3.184 -4.931 0.674 RESID 249 (E): 1.205 -1.164 ----- -3.216 -4.148 -0.094 RESID 250 (V): 1.440 -0.260 ----- -4.042 -3.834 0.518 RESID 251 (K): 0.710 -0.070 ----- -2.927 -0.398 0.034 RESID 253 (Y): 1.920 -0.189 ----- -2.890 -2.897 -0.036 DATA CS_STAT_INFO N RMS: 3.785 ppm Count: 169 Average Difference: -1.264 +/- 3.578 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 164 Average Difference: 0.160 +/- 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: 3.033 ppm Count: 136 Average Difference: 2.680 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 3.494 ppm Count: 124 Average Difference: 3.023 +/- 1.759 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 169 Average Difference: -0.058 +/- 0.647 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 38.875 -3.516 RESID 58 (E): N 121.271 121.271 119.857 1.414 RESID 58 (E): H 8.290 8.290 8.242 0.048 RESID 59 (R): N 123.406 123.406 121.117 2.289 RESID 59 (R): H 8.218 8.218 8.592 -0.374 RESID 60 (V): N 124.100 124.100 120.298 3.802 RESID 60 (V): HA 3.993 3.993 4.081 -0.088 RESID 60 (V): CA 58.790 58.790 63.106 -4.316 RESID 60 (V): CB 29.699 29.699 32.424 -2.725 RESID 60 (V): H 8.076 8.076 7.839 0.237 RESID 61 (E): N 125.900 125.900 124.636 1.264 RESID 61 (E): HA 4.107 4.107 4.697 -0.590 RESID 61 (E): CA 53.580 53.580 55.205 -1.625 RESID 61 (E): CB 27.290 27.290 32.130 -4.840 RESID 61 (E): H 8.305 8.305 8.679 -0.374 RESID 62 (R): N 123.400 123.400 120.686 2.714 RESID 62 (R): HA 4.225 4.225 4.844 -0.619 RESID 62 (R): CA 52.600 52.600 55.354 -2.754 RESID 62 (R): CB 30.054 30.054 32.296 -2.242 RESID 62 (R): H 8.794 8.794 8.598 0.196 RESID 63 (Y): N 120.324 120.324 118.255 2.069 RESID 63 (Y): HA 5.524 5.524 4.725 0.799 RESID 63 (Y): CA 53.450 53.450 56.175 -2.725 RESID 63 (Y): CB 39.989 39.989 39.849 0.140 RESID 63 (Y): H 8.714 8.714 8.032 0.682 RESID 64 (S): N 111.734 111.734 117.749 -6.015 RESID 64 (S): H 8.518 8.518 8.758 -0.240 RESID 65 (R): N 126.831 126.831 126.260 0.571 RESID 65 (R): HA 4.075 4.075 4.181 -0.106 RESID 65 (R): CA 55.910 55.910 56.894 -0.984 RESID 65 (R): H 8.835 8.835 8.481 0.354 RESID 66 (K): N 121.273 121.273 121.812 -0.539 RESID 66 (K): HA 5.162 5.162 4.290 0.872 RESID 66 (K): CA 51.730 51.730 56.317 -4.587 RESID 66 (K): H 8.170 8.170 7.386 0.784 RESID 67 (V): N 127.500 127.500 127.478 0.022 RESID 67 (V): HA 4.258 4.258 4.861 -0.603 RESID 67 (V): CA 58.100 58.100 61.284 -3.184 RESID 67 (V): CB 33.200 33.200 34.074 -0.874 RESID 67 (V): H 9.276 9.276 9.147 0.129 RESID 68 (F): N 128.235 128.235 129.270 -1.035 RESID 68 (F): CB 37.065 37.065 41.382 -4.317 RESID 68 (F): H 7.362 7.362 8.642 -1.280 RESID 69 (V): N 127.600 127.600 122.387 5.213 RESID 69 (V): HA 5.073 5.073 4.887 0.186 RESID 69 (V): CA 55.842 55.842 60.023 -4.181 RESID 69 (V): CB 30.605 30.605 35.431 -4.826 RESID 69 (V): H 8.008 8.008 7.744 0.264 RESID 70 (G): N 110.749 110.749 111.315 -0.566 RESID 70 (G): CA 41.222 41.222 46.247 -5.025 RESID 70 (G): H 8.728 8.728 8.320 0.408 RESID 71 (G): N 109.222 109.222 109.706 -0.484 RESID 71 (G): CA 42.774 42.774 44.809 -2.035 RESID 71 (G): H 7.905 7.905 8.280 -0.375 RESID 72 (L): N 119.900 119.900 121.055 -1.155 RESID 72 (L): HA 3.945 3.945 4.312 -0.367 RESID 72 (L): CA 50.380 50.380 53.641 -3.261 RESID 72 (L): CB 37.845 37.845 41.675 -3.829 RESID 72 (L): H 8.340 8.340 7.626 0.714 RESID 74 (P): HA 4.199 4.199 4.263 -0.064 RESID 74 (P): CA 60.806 60.806 64.408 -3.602 RESID 75 (D): N 115.230 115.230 116.941 -1.711 RESID 75 (D): HA 3.923 3.923 4.818 -0.895 RESID 75 (D): CA 49.240 49.240 53.661 -4.421 RESID 75 (D): CB 35.792 35.792 41.886 -6.094 RESID 75 (D): H 8.196 8.196 7.788 0.408 RESID 76 (I): N 119.108 119.108 124.538 -5.430 RESID 76 (I): HA 4.485 4.485 4.352 0.133 RESID 76 (I): CA 57.170 57.170 59.792 -2.622 RESID 76 (I): H 6.844 6.844 8.266 -1.422 RESID 77 (D): N 125.800 125.800 124.991 0.809 RESID 77 (D): HA 4.815 4.815 4.591 0.224 RESID 77 (D): CA 48.730 48.730 54.025 -5.295 RESID 77 (D): CB 39.543 39.543 42.620 -3.077 RESID 77 (D): H 8.060 8.060 8.523 -0.463 RESID 78 (E): N 118.813 118.813 116.509 2.304 RESID 78 (E): HA 3.763 3.763 4.612 -0.849 RESID 78 (E): CA 57.470 57.470 57.329 0.141 RESID 78 (E): CB 27.327 27.327 31.488 -4.161 RESID 78 (E): H 8.575 8.575 8.208 0.367 RESID 79 (D): N 122.700 122.700 120.836 1.864 RESID 79 (D): HA 4.342 4.342 4.530 -0.188 RESID 79 (D): H 8.460 8.460 8.549 -0.089 RESID 80 (E): N 123.900 123.900 119.472 4.428 RESID 80 (E): HA 4.151 4.151 4.079 0.072 RESID 80 (E): CA 55.570 55.570 59.138 -3.568 RESID 80 (E): CB 26.852 26.852 28.661 -1.809 RESID 80 (E): H 8.473 8.473 8.671 -0.198 RESID 81 (I): N 123.203 123.203 121.438 1.765 RESID 81 (I): HA 3.524 3.524 4.169 -0.645 RESID 81 (I): CA 63.642 63.642 63.704 -0.062 RESID 81 (I): CB 34.980 34.980 37.525 -2.545 RESID 81 (I): H 8.761 8.761 8.163 0.598 RESID 82 (T): N 116.713 116.713 115.610 1.103 RESID 82 (T): HA 3.575 3.575 4.044 -0.469 RESID 82 (T): CA 65.120 65.120 65.781 -0.661 RESID 82 (T): CB 65.487 65.487 68.724 -3.237 RESID 82 (T): H 8.356 8.356 7.636 0.720 RESID 83 (A): N 122.171 122.171 120.860 1.311 RESID 83 (A): HA 3.923 3.923 4.461 -0.538 RESID 83 (A): CA 52.224 52.224 53.109 -0.885 RESID 83 (A): CB 15.333 15.333 19.327 -3.994 RESID 83 (A): H 8.202 8.202 7.362 0.840 RESID 84 (S): N 113.950 113.950 115.111 -1.161 RESID 84 (S): HA 4.127 4.127 4.454 -0.327 RESID 84 (S): CA 58.935 58.935 61.589 -2.654 RESID 84 (S): CB 60.477 60.477 64.071 -3.594 RESID 84 (S): H 7.748 7.748 7.799 -0.051 RESID 85 (F): N 115.524 115.524 120.237 -4.713 RESID 85 (F): HA 4.812 4.812 4.440 0.372 RESID 85 (F): CA 56.301 56.301 59.450 -3.149 RESID 85 (F): H 7.443 7.443 7.785 -0.342 RESID 86 (R): N 122.590 122.590 122.725 -0.135 RESID 86 (R): H 8.087 8.087 8.030 0.057 RESID 87 (R): N 118.400 118.400 118.174 0.226 RESID 87 (R): H 7.807 7.807 8.716 -0.909 RESID 88 (F): N 119.507 119.507 118.343 1.164 RESID 88 (F): HA 4.457 4.457 4.826 -0.369 RESID 88 (F): CA 56.130 56.130 56.940 -0.810 RESID 88 (F): CB 35.540 35.540 41.256 -5.716 RESID 88 (F): H 7.627 7.627 7.872 -0.245 RESID 89 (G): N 111.571 111.571 113.540 -1.969 RESID 89 (G): H 7.645 7.645 8.565 -0.920 RESID 90 (P): HA 4.228 4.228 4.244 -0.016 RESID 90 (P): CA 60.609 60.609 64.281 -3.672 RESID 90 (P): CB 28.992 28.992 31.672 -2.680 RESID 91 (L): N 121.878 121.878 117.336 4.542 RESID 91 (L): HA 4.968 4.968 4.650 0.318 RESID 91 (L): CA 52.490 52.490 52.838 -0.348 RESID 91 (L): CB 40.648 40.648 45.435 -4.787 RESID 91 (L): H 7.992 7.992 7.824 0.168 RESID 92 (I): N 116.400 116.400 118.707 -2.307 RESID 92 (I): HA 4.288 4.288 4.445 -0.157 RESID 92 (I): CA 56.923 56.923 59.895 -2.972 RESID 92 (I): CB 38.873 38.873 40.952 -2.079 RESID 92 (I): H 7.601 7.601 8.245 -0.644 RESID 93 (V): N 123.826 123.826 122.843 0.983 RESID 93 (V): HA 4.626 4.626 4.401 0.225 RESID 93 (V): H 8.412 8.412 8.057 0.355 RESID 94 (D): N 126.401 126.401 122.643 3.758 RESID 94 (D): HA 4.635 4.635 4.400 0.235 RESID 94 (D): CB 43.133 43.133 43.197 -0.064 RESID 94 (D): H 9.072 9.072 7.843 1.229 RESID 95 (W): N 118.737 118.737 118.436 0.301 RESID 95 (W): HA 4.782 4.782 5.285 -0.503 RESID 95 (W): H 7.724 7.724 7.890 -0.166 RESID 98 (K): N 124.200 124.200 122.249 1.951 RESID 98 (K): H 7.734 7.734 7.835 -0.101 RESID 100 (E): N 117.500 117.500 118.090 -0.590 RESID 100 (E): H 8.040 8.040 8.428 -0.388 RESID 105 (F): N 118.793 118.793 119.633 -0.840 RESID 105 (F): H 7.483 7.483 7.042 0.441 RESID 108 (K): N 117.810 117.810 116.969 0.841 RESID 108 (K): H 8.146 8.146 8.310 -0.164 RESID 109 (G): N 106.220 106.220 107.120 -0.900 RESID 109 (G): CA 43.230 43.230 43.857 -0.627 RESID 109 (G): H 7.186 7.186 7.344 -0.158 RESID 110 (Y): N 115.198 115.198 118.576 -3.378 RESID 110 (Y): HA 5.310 5.310 4.615 0.695 RESID 110 (Y): CA 51.670 51.670 57.498 -5.828 RESID 110 (Y): CB 38.773 38.773 39.549 -0.776 RESID 110 (Y): H 6.865 6.865 8.058 -1.193 RESID 111 (A): N 120.226 120.226 120.823 -0.597 RESID 111 (A): HA 4.269 4.269 4.986 -0.717 RESID 111 (A): CA 47.309 47.309 50.806 -3.497 RESID 111 (A): CB 19.454 19.454 22.577 -3.123 RESID 111 (A): H 8.583 8.583 8.411 0.172 RESID 112 (F): N 114.600 114.600 119.765 -5.165 RESID 112 (F): H 9.000 9.000 8.369 0.631 RESID 113 (L): N 121.652 121.652 119.932 1.720 RESID 113 (L): HA 4.274 4.274 5.130 -0.856 RESID 113 (L): CA 49.340 49.340 53.589 -4.248 RESID 113 (L): CB 37.780 37.780 43.491 -5.711 RESID 113 (L): H 9.131 9.131 8.140 0.991 RESID 114 (L): N 124.996 124.996 113.358 11.638 RESID 114 (L): HA 4.768 4.768 5.394 -0.626 RESID 114 (L): CA 50.230 50.230 53.579 -3.349 RESID 114 (L): CB 37.780 37.780 45.133 -7.353 RESID 114 (L): H 8.770 8.770 8.870 -0.100 RESID 115 (F): N 125.100 125.100 119.201 5.899 RESID 115 (F): H 8.474 8.474 8.282 0.192 RESID 116 (Q): N 122.313 122.313 120.779 1.534 RESID 116 (Q): HA 3.894 3.894 4.068 -0.174 RESID 116 (Q): H 8.074 8.074 8.432 -0.358 RESID 117 (D): N 117.800 117.800 117.613 0.187 RESID 117 (D): HA 4.948 4.948 4.860 0.088 RESID 117 (D): H 8.815 8.815 7.981 0.834 RESID 118 (E): N 126.573 126.573 120.953 5.620 RESID 118 (E): HA 3.708 3.708 4.271 -0.563 RESID 118 (E): H 9.228 9.228 8.788 0.440 RESID 119 (S): N 116.603 116.603 114.445 2.158 RESID 119 (S): H 8.842 8.842 8.265 0.577 RESID 120 (S): N 120.418 120.418 117.500 2.918 RESID 120 (S): HA 4.055 4.055 4.244 -0.189 RESID 120 (S): CA 58.870 58.870 59.456 -0.586 RESID 120 (S): CB 60.604 60.604 62.448 -1.844 RESID 120 (S): H 7.585 7.585 7.468 0.117 RESID 121 (V): N 120.811 120.811 122.201 -1.390 RESID 121 (V): HA 2.784 2.784 3.786 -1.002 RESID 121 (V): CA 63.281 63.281 66.873 -3.592 RESID 121 (V): CB 27.795 27.795 31.777 -3.982 RESID 121 (V): H 7.278 7.278 7.368 -0.090 RESID 122 (Q): N 117.760 117.760 119.182 -1.422 RESID 122 (Q): HA 3.598 3.598 4.427 -0.829 RESID 122 (Q): H 7.085 7.085 7.642 -0.557 RESID 123 (A): N 120.859 120.859 122.346 -1.487 RESID 123 (A): HA 4.038 4.038 4.168 -0.130 RESID 123 (A): H 7.189 7.189 7.538 -0.349 RESID 124 (L): N 121.200 121.200 117.607 3.593 RESID 124 (L): HA 2.632 2.632 4.259 -1.627 RESID 124 (L): CA 54.190 54.190 56.929 -2.739 RESID 124 (L): CB 37.795 37.795 42.171 -4.376 RESID 124 (L): H 7.422 7.422 7.957 -0.535 RESID 125 (I): N 121.069 121.069 117.571 3.498 RESID 125 (I): HA 3.353 3.353 3.859 -0.506 RESID 125 (I): CA 62.708 62.708 64.175 -1.467 RESID 125 (I): H 7.998 7.998 7.564 0.434 RESID 126 (D): N 119.629 119.629 120.660 -1.031 RESID 126 (D): HA 4.268 4.268 4.535 -0.267 RESID 126 (D): CA 53.740 53.740 55.404 -1.664 RESID 126 (D): CB 37.669 37.669 41.439 -3.770 RESID 126 (D): H 8.093 8.093 7.712 0.381 RESID 127 (A): N 121.521 121.521 121.297 0.224 RESID 127 (A): HA 4.375 4.375 4.406 -0.031 RESID 127 (A): CA 49.382 49.382 52.176 -2.795 RESID 127 (A): CB 17.572 17.572 18.436 -0.864 RESID 127 (A): H 7.401 7.401 7.675 -0.274 RESID 128 (C): N 117.604 117.604 116.231 1.373 RESID 128 (C): HA 4.513 4.513 5.219 -0.706 RESID 128 (C): CA 58.740 58.740 56.586 2.154 RESID 128 (C): CB 27.155 27.155 30.586 -3.431 RESID 128 (C): H 7.317 7.317 7.213 0.104 RESID 129 (I): N 121.508 121.508 121.010 0.498 RESID 129 (I): HA 4.278 4.278 4.189 0.089 RESID 129 (I): CA 57.170 57.170 61.518 -4.348 RESID 129 (I): CB 37.118 37.118 38.937 -1.819 RESID 129 (I): H 8.959 8.959 8.087 0.872 RESID 130 (E): N 127.148 127.148 122.762 4.386 RESID 130 (E): HA 5.313 5.313 4.816 0.497 RESID 130 (E): CA 51.701 51.701 54.672 -2.971 RESID 130 (E): CB 28.511 28.511 33.233 -4.722 RESID 130 (E): H 8.393 8.393 8.330 0.063 RESID 131 (E): N 127.652 127.652 120.144 7.508 RESID 131 (E): HA 4.456 4.456 4.534 -0.078 RESID 131 (E): CA 53.082 53.082 55.035 -1.953 RESID 131 (E): CB 29.669 29.669 32.633 -2.964 RESID 131 (E): H 9.126 9.126 8.591 0.535 RESID 133 (G): N 104.859 104.859 105.466 -0.607 RESID 133 (G): CA 42.577 42.577 45.252 -2.675 RESID 133 (G): H 8.791 8.791 8.256 0.535 RESID 134 (K): N 122.658 122.658 116.915 5.743 RESID 134 (K): HA 4.407 4.407 4.918 -0.511 RESID 134 (K): CA 51.842 51.842 55.645 -3.803 RESID 134 (K): CB 33.345 33.345 34.187 -0.842 RESID 134 (K): H 7.808 7.808 7.235 0.573 RESID 135 (L): N 121.163 121.163 118.487 2.676 RESID 135 (L): H 8.109 8.109 7.835 0.274 RESID 136 (Y): N 117.663 117.663 116.881 0.782 RESID 136 (Y): HA 5.690 5.690 5.375 0.315 RESID 136 (Y): CA 53.749 53.749 57.139 -3.390 RESID 136 (Y): CB 39.997 39.997 42.629 -2.632 RESID 136 (Y): H 8.893 8.893 8.687 0.206 RESID 137 (L): N 122.600 122.600 119.816 2.784 RESID 137 (L): HA 4.698 4.698 4.588 0.110 RESID 137 (L): CA 50.890 50.890 53.225 -2.335 RESID 137 (L): CB 43.361 43.361 46.399 -3.038 RESID 137 (L): H 8.672 8.672 8.607 0.065 RESID 138 (C): N 122.716 122.716 121.026 1.690 RESID 138 (C): HA 4.979 4.979 4.485 0.494 RESID 138 (C): CA 56.767 56.767 57.464 -0.697 RESID 138 (C): CB 25.374 25.374 28.217 -2.843 RESID 138 (C): H 8.351 8.351 8.560 -0.209 RESID 139 (V): N 120.003 120.003 124.009 -4.006 RESID 139 (V): HA 4.358 4.358 5.078 -0.720 RESID 139 (V): CA 57.270 57.270 59.794 -2.524 RESID 139 (V): CB 32.351 32.351 36.096 -3.745 RESID 139 (V): H 8.504 8.504 7.787 0.717 RESID 140 (S): N 117.330 117.330 115.739 1.591 RESID 140 (S): HA 5.279 5.279 4.968 0.311 RESID 140 (S): CA 54.327 54.327 57.688 -3.361 RESID 140 (S): CB 62.714 62.714 65.185 -2.471 RESID 140 (S): H 8.230 8.230 8.246 -0.016 RESID 141 (S): N 123.696 123.696 119.162 4.534 RESID 141 (S): H 9.237 9.237 8.338 0.899 RESID 142 (P): HA 4.152 4.152 4.341 -0.189 RESID 142 (P): CA 62.677 62.677 64.443 -1.766 RESID 142 (P): CB 29.152 29.152 31.736 -2.584 RESID 143 (T): N 104.358 104.358 111.792 -7.434 RESID 143 (T): H 7.663 7.663 8.501 -0.838 RESID 144 (I): N 125.490 125.490 112.582 12.908 RESID 144 (I): HA 4.176 4.176 4.364 -0.188 RESID 144 (I): CA 57.360 57.360 59.683 -2.323 RESID 144 (I): CB 36.030 36.030 39.047 -3.017 RESID 144 (I): H 7.465 7.465 7.486 -0.021 RESID 145 (K): N 125.943 125.943 123.676 2.267 RESID 145 (K): HA 4.402 4.402 4.088 0.314 RESID 145 (K): CA 51.420 51.420 57.842 -6.422 RESID 145 (K): CB 29.784 29.784 32.416 -2.632 RESID 145 (K): H 8.266 8.266 7.628 0.638 RESID 146 (D): N 123.335 123.335 120.954 2.381 RESID 146 (D): HA 3.794 3.794 4.282 -0.488 RESID 146 (D): CA 52.220 52.220 55.669 -3.449 RESID 146 (D): CB 36.573 36.573 40.264 -3.691 RESID 146 (D): H 8.676 8.676 8.815 -0.139 RESID 147 (K): N 123.100 123.100 117.806 5.294 RESID 147 (K): H 8.487 8.487 7.719 0.768 RESID 149 (V): N 124.600 124.600 114.598 10.002 RESID 149 (V): HA 4.626 4.626 4.615 0.011 RESID 149 (V): CB 29.903 29.903 34.923 -5.020 RESID 149 (V): H 9.108 9.108 8.499 0.609 RESID 150 (Q): N 124.500 124.500 123.582 0.918 RESID 150 (Q): CB 26.432 26.432 29.915 -3.483 RESID 150 (Q): H 8.518 8.518 8.640 -0.122 RESID 151 (I): N 128.000 128.000 124.226 3.774 RESID 151 (I): CB 34.305 34.305 41.743 -7.438 RESID 151 (I): H 8.402 8.402 8.198 0.204 RESID 152 (R): N 127.200 127.200 124.046 3.154 RESID 152 (R): HA 5.146 5.146 5.006 0.140 RESID 152 (R): CA 49.680 49.680 53.097 -3.417 RESID 152 (R): CB 29.767 29.767 32.505 -2.738 RESID 152 (R): H 9.351 9.351 8.456 0.895 RESID 153 (P): HA 5.021 5.021 5.731 -0.710 RESID 153 (P): CA 59.003 59.003 62.183 -3.180 RESID 153 (P): CB 30.357 30.357 33.604 -3.247 RESID 154 (W): N 125.145 125.145 120.490 4.655 RESID 154 (W): HA 5.030 5.030 4.887 0.143 RESID 154 (W): CA 53.310 53.310 56.960 -3.650 RESID 154 (W): CB 29.024 29.024 32.660 -3.636 RESID 154 (W): H 10.691 10.691 8.318 2.373 RESID 155 (N): N 129.000 129.000 126.393 2.607 RESID 155 (N): HA 4.451 4.451 4.675 -0.224 RESID 155 (N): CA 49.450 49.450 51.914 -2.465 RESID 155 (N): CB 35.636 35.636 37.046 -1.410 RESID 155 (N): H 8.148 8.148 8.218 -0.070 RESID 156 (L): N 124.700 124.700 120.386 4.314 RESID 156 (L): HA 4.121 4.121 4.727 -0.606 RESID 156 (L): CA 54.280 54.280 56.471 -2.191 RESID 156 (L): CB 38.090 38.090 40.130 -2.040 RESID 156 (L): H 8.275 8.275 7.879 0.396 RESID 157 (S): N 113.315 113.315 113.902 -0.587 RESID 157 (S): HA 4.210 4.210 4.554 -0.344 RESID 157 (S): CA 57.310 57.310 59.249 -1.939 RESID 157 (S): CB 60.121 60.121 63.879 -3.758 RESID 157 (S): H 8.505 8.505 8.200 0.305 RESID 158 (D): N 120.177 120.177 120.205 -0.028 RESID 158 (D): HA 4.830 4.830 4.779 0.051 RESID 158 (D): CA 52.414 52.414 53.933 -1.519 RESID 158 (D): CB 37.319 37.319 42.295 -4.976 RESID 158 (D): H 7.715 7.715 7.595 0.120 RESID 159 (S): N 112.200 112.200 115.407 -3.207 RESID 159 (S): HA 4.420 4.420 4.361 0.059 RESID 159 (S): CA 57.730 57.730 61.678 -3.948 RESID 159 (S): CB 61.028 61.028 63.590 -2.562 RESID 159 (S): H 7.582 7.582 7.612 -0.030 RESID 160 (D): N 119.564 119.564 121.847 -2.283 RESID 160 (D): HA 5.259 5.259 4.932 0.327 RESID 160 (D): CA 51.530 51.530 53.939 -2.409 RESID 160 (D): CB 43.621 43.621 40.647 2.974 RESID 160 (D): H 7.300 7.300 8.082 -0.782 RESID 161 (F): N 121.500 121.500 124.071 -2.571 RESID 161 (F): HA 4.569 4.569 4.656 -0.087 RESID 161 (F): CB 38.575 38.575 37.977 0.598 RESID 161 (F): H 8.699 8.699 7.736 0.963 RESID 162 (V): N 129.301 129.301 122.091 7.210 RESID 162 (V): HA 3.832 3.832 3.822 0.010 RESID 162 (V): CA 58.855 58.855 61.402 -2.547 RESID 162 (V): CB 28.671 28.671 32.781 -4.110 RESID 162 (V): H 8.020 8.020 7.740 0.280 RESID 163 (M): N 128.410 128.410 122.871 5.539 RESID 163 (M): HA 3.818 3.818 4.756 -0.938 RESID 163 (M): CA 53.767 53.767 55.724 -1.957 RESID 163 (M): CB 31.896 31.896 35.520 -3.624 RESID 163 (M): H 7.214 7.214 8.814 -1.600 RESID 164 (D): N 116.727 116.727 117.603 -0.876 RESID 164 (D): HA 4.582 4.582 4.840 -0.258 RESID 164 (D): CB 38.718 38.718 43.996 -5.278 RESID 164 (D): H 7.721 7.721 8.235 -0.514 RESID 166 (S): N 116.619 116.619 114.981 1.638 RESID 166 (S): HA 4.194 4.194 4.314 -0.120 RESID 166 (S): CA 56.808 56.808 60.190 -3.382 RESID 166 (S): CB 60.731 60.731 63.457 -2.726 RESID 166 (S): H 8.310 8.310 7.857 0.453 RESID 167 (Q): N 121.164 121.164 118.227 2.937 RESID 167 (Q): HA 4.612 4.612 4.704 -0.091 RESID 167 (Q): CB 26.455 26.455 30.467 -4.012 RESID 167 (Q): H 6.936 6.936 7.572 -0.636 RESID 168 (P): HA 4.191 4.191 4.401 -0.210 RESID 168 (P): CA 58.869 58.869 63.179 -4.310 RESID 168 (P): CB 28.862 28.862 32.024 -3.162 RESID 169 (L): N 123.552 123.552 116.874 6.678 RESID 169 (L): HA 3.758 3.758 3.868 -0.110 RESID 169 (L): CA 51.798 51.798 54.827 -3.029 RESID 169 (L): CB 37.603 37.603 40.066 -2.463 RESID 169 (L): H 8.168 8.168 7.737 0.431 RESID 170 (D): N 125.918 125.918 119.136 6.782 RESID 170 (D): H 8.414 8.414 7.898 0.516 RESID 171 (P): HA 4.082 4.082 4.506 -0.424 RESID 171 (P): CA 62.190 62.190 64.297 -2.107 RESID 171 (P): CB 29.457 29.457 31.839 -2.382 RESID 172 (R): N 114.928 114.928 114.496 0.432 RESID 172 (R): HA 4.050 4.050 4.664 -0.614 RESID 172 (R): CA 54.401 54.401 54.348 0.053 RESID 172 (R): CB 26.160 26.160 30.457 -4.297 RESID 172 (R): H 7.914 7.914 8.502 -0.588 RESID 173 (K): N 117.412 117.412 117.779 -0.367 RESID 173 (K): HA 3.282 3.282 4.660 -1.378 RESID 173 (K): CA 52.416 52.416 54.702 -2.286 RESID 173 (K): CB 30.367 30.367 33.266 -2.899 RESID 173 (K): H 7.401 7.401 7.962 -0.561 RESID 174 (T): N 116.695 116.695 115.397 1.298 RESID 174 (T): HA 5.483 5.483 4.533 0.950 RESID 174 (T): CA 58.529 58.529 62.012 -3.483 RESID 174 (T): CB 66.690 66.690 71.026 -4.336 RESID 174 (T): H 6.913 6.913 7.369 -0.456 RESID 175 (I): N 119.419 119.419 120.794 -1.375 RESID 175 (I): HA 5.138 5.138 4.826 0.312 RESID 175 (I): CA 56.590 56.590 60.253 -3.663 RESID 175 (I): CB 36.499 36.499 42.441 -5.942 RESID 175 (I): H 9.448 9.448 8.994 0.454 RESID 176 (F): N 124.147 124.147 125.573 -1.426 RESID 176 (F): HA 4.932 4.932 5.185 -0.253 RESID 176 (F): CA 53.947 53.947 55.913 -1.966 RESID 176 (F): CB 39.305 39.305 42.702 -3.397 RESID 176 (F): H 9.429 9.429 9.421 0.008 RESID 177 (V): N 126.730 126.730 124.463 2.267 RESID 177 (V): HA 4.809 4.809 4.498 0.311 RESID 177 (V): CA 56.758 56.758 60.286 -3.528 RESID 177 (V): CB 29.783 29.783 34.578 -4.795 RESID 177 (V): H 8.108 8.108 8.238 -0.130 RESID 178 (G): N 114.008 114.008 112.691 1.317 RESID 178 (G): CA 41.570 41.570 43.350 -1.780 RESID 178 (G): H 9.031 9.031 8.030 1.001 RESID 179 (G): N 111.427 111.427 109.345 2.082 RESID 179 (G): CA 43.020 43.020 45.521 -2.501 RESID 179 (G): H 8.126 8.126 8.539 -0.413 RESID 180 (V): N 120.317 120.317 113.503 6.814 RESID 180 (V): HA 3.313 3.313 4.620 -1.307 RESID 180 (V): CA 57.720 57.720 58.387 -0.667 RESID 180 (V): CB 29.608 29.608 31.655 -2.047 RESID 180 (V): H 6.852 6.852 7.760 -0.908 RESID 181 (P): HA 4.234 4.234 4.477 -0.243 RESID 181 (P): CA 59.748 59.748 63.027 -3.279 RESID 182 (R): N 124.337 124.337 116.069 8.268 RESID 182 (R): H 8.691 8.691 8.488 0.203 RESID 183 (P): HA 4.396 4.396 4.119 0.277 RESID 183 (P): CA 60.670 60.670 63.369 -2.699 RESID 183 (P): CB 28.825 28.825 31.490 -2.665 RESID 184 (L): N 121.200 121.200 122.791 -1.591 RESID 184 (L): HA 3.862 3.862 4.682 -0.820 RESID 184 (L): CA 53.230 53.230 53.380 -0.150 RESID 184 (L): CB 40.411 40.411 46.195 -5.784 RESID 184 (L): H 7.450 7.450 8.037 -0.587 RESID 185 (R): N 124.000 124.000 121.963 2.037 RESID 185 (R): HA 4.464 4.464 4.528 -0.064 RESID 185 (R): H 8.376 8.376 8.982 -0.606 RESID 186 (A): N 125.906 125.906 120.400 5.506 RESID 186 (A): HA 3.541 3.541 3.820 -0.279 RESID 186 (A): CA 54.006 54.006 53.238 0.768 RESID 186 (A): CB 14.801 14.801 17.314 -2.514 RESID 186 (A): H 8.547 8.547 8.014 0.533 RESID 187 (V): N 116.224 116.224 119.418 -3.194 RESID 187 (V): HA 2.954 2.954 3.575 -0.621 RESID 187 (V): CA 60.592 60.592 65.625 -5.033 RESID 187 (V): CB 27.573 27.573 31.356 -3.783 RESID 187 (V): H 8.699 8.699 8.264 0.435 RESID 188 (E): N 120.948 120.948 118.343 2.605 RESID 188 (E): HA 3.587 3.587 3.948 -0.361 RESID 188 (E): CA 55.458 55.458 58.933 -3.475 RESID 188 (E): CB 26.318 26.318 28.953 -2.635 RESID 188 (E): H 6.125 6.125 8.598 -2.473 RESID 189 (L): N 119.955 119.955 120.544 -0.589 RESID 189 (L): HA 3.699 3.699 4.095 -0.396 RESID 189 (L): CA 54.909 54.909 56.820 -1.911 RESID 189 (L): CB 38.017 38.017 41.683 -3.666 RESID 189 (L): H 7.536 7.536 7.614 -0.078 RESID 190 (A): N 118.791 118.791 120.069 -1.278 RESID 190 (A): HA 3.565 3.565 3.865 -0.300 RESID 190 (A): CA 52.506 52.506 54.580 -2.074 RESID 190 (A): CB 15.577 15.577 18.470 -2.893 RESID 190 (A): H 8.121 8.121 7.805 0.316 RESID 191 (M): N 116.393 116.393 116.508 -0.115 RESID 191 (M): HA 3.875 3.875 4.203 -0.328 RESID 191 (M): CA 55.763 55.763 57.891 -2.128 RESID 191 (M): CB 29.141 29.141 32.373 -3.232 RESID 191 (M): H 7.827 7.827 7.360 0.467 RESID 192 (I): N 121.222 121.222 117.546 3.676 RESID 192 (I): HA 3.548 3.548 3.730 -0.182 RESID 192 (I): CA 62.245 62.245 64.140 -1.895 RESID 192 (I): CB 36.148 36.148 37.489 -1.341 RESID 192 (I): H 8.189 8.189 7.326 0.863 RESID 193 (M): N 116.171 116.171 117.912 -1.741 RESID 193 (M): HA 4.331 4.331 4.213 0.118 RESID 193 (M): CA 54.085 54.085 58.239 -4.154 RESID 193 (M): CB 28.849 28.849 31.514 -2.665 RESID 193 (M): H 7.632 7.632 7.637 -0.005 RESID 194 (D): N 122.971 122.971 118.557 4.414 RESID 194 (D): HA 4.231 4.231 4.532 -0.301 RESID 194 (D): CA 55.322 55.322 55.731 -0.409 RESID 194 (D): CB 40.060 40.060 40.903 -0.843 RESID 194 (D): H 8.802 8.802 7.836 0.966 RESID 195 (R): N 119.387 119.387 119.475 -0.088 RESID 195 (R): HA 3.933 3.933 4.161 -0.228 RESID 195 (R): CA 55.770 55.770 58.208 -2.438 RESID 195 (R): CB 27.078 27.078 30.693 -3.615 RESID 195 (R): H 7.796 7.796 7.563 0.233 RESID 196 (L): N 118.014 118.014 114.751 3.263 RESID 196 (L): HA 3.764 3.764 4.352 -0.588 RESID 196 (L): CA 54.450 54.450 55.531 -1.081 RESID 196 (L): CB 39.829 39.829 43.062 -3.232 RESID 196 (L): H 7.176 7.176 7.387 -0.211 RESID 197 (Y): N 115.117 115.117 118.142 -3.025 RESID 197 (Y): HA 4.784 4.784 4.726 0.058 RESID 197 (Y): CA 55.120 55.120 56.406 -1.286 RESID 197 (Y): CB 39.360 39.360 38.740 0.620 RESID 197 (Y): H 7.941 7.941 7.638 0.303 RESID 198 (G): N 111.692 111.692 107.796 3.896 RESID 198 (G): CA 41.330 41.330 45.301 -3.971 RESID 198 (G): H 8.070 8.070 7.975 0.095 RESID 199 (G): N 100.236 100.236 107.965 -7.729 RESID 199 (G): CA 44.419 44.419 44.503 -0.084 RESID 199 (G): H 7.755 7.755 8.521 -0.766 RESID 200 (V): N 122.179 122.179 118.008 4.171 RESID 200 (V): HA 3.694 3.694 3.421 0.273 RESID 200 (V): CA 61.621 61.621 63.454 -1.833 RESID 200 (V): CB 29.141 29.141 33.004 -3.863 RESID 200 (V): H 8.087 8.087 7.548 0.539 RESID 201 (C): N 121.071 121.071 126.119 -5.048 RESID 201 (C): HA 4.943 4.943 4.770 0.173 RESID 201 (C): CA 53.821 53.821 58.492 -4.671 RESID 201 (C): CB 26.777 26.777 30.169 -3.392 RESID 201 (C): H 9.177 9.177 8.669 0.508 RESID 202 (Y): N 127.927 127.927 119.107 8.820 RESID 202 (Y): HA 5.190 5.190 4.526 0.664 RESID 202 (Y): CA 54.430 54.430 57.636 -3.206 RESID 202 (Y): CB 39.657 39.657 41.189 -1.532 RESID 202 (Y): H 7.748 7.748 7.906 -0.158 RESID 203 (A): N 128.633 128.633 126.140 2.493 RESID 203 (A): HA 4.668 4.668 4.305 0.363 RESID 203 (A): CA 47.838 47.838 50.663 -2.825 RESID 203 (A): CB 20.030 20.030 21.391 -1.361 RESID 203 (A): H 8.135 8.135 6.855 1.280 RESID 204 (G): N 107.366 107.366 105.855 1.511 RESID 204 (G): CA 41.300 41.300 44.393 -3.093 RESID 204 (G): H 8.798 8.798 8.645 0.153 RESID 205 (I): N 122.700 122.700 120.526 2.174 RESID 205 (I): CB 36.207 36.207 40.759 -4.552 RESID 205 (I): H 8.882 8.882 8.138 0.744 RESID 206 (D): N 129.550 129.550 122.781 6.769 RESID 206 (D): HA 4.524 4.524 4.568 -0.044 RESID 206 (D): CA 51.810 51.810 56.248 -4.438 RESID 206 (D): CB 37.485 37.485 40.298 -2.813 RESID 206 (D): H 8.765 8.765 8.200 0.565 RESID 207 (T): N 113.305 113.305 109.684 3.621 RESID 207 (T): HA 4.678 4.678 4.139 0.539 RESID 207 (T): CB 69.251 69.251 69.583 -0.332 RESID 207 (T): H 8.111 8.111 7.905 0.206 RESID 208 (D): N 123.334 123.334 119.307 4.027 RESID 208 (D): HA 4.710 4.710 4.939 -0.229 RESID 208 (D): CA 49.620 49.620 51.264 -1.644 RESID 208 (D): CB 39.160 39.160 44.432 -5.272 RESID 208 (D): H 8.576 8.576 8.123 0.453 RESID 210 (E): N 118.451 118.451 121.136 -2.685 RESID 210 (E): HA 4.204 4.204 4.152 0.052 RESID 210 (E): CA 55.334 55.334 58.940 -3.606 RESID 210 (E): CB 27.248 27.248 29.781 -2.533 RESID 210 (E): H 7.798 7.798 8.250 -0.452 RESID 211 (L): N 119.247 119.247 110.586 8.661 RESID 211 (L): HA 4.332 4.332 4.779 -0.447 RESID 211 (L): CA 51.248 51.248 54.279 -3.031 RESID 211 (L): H 9.677 9.677 7.575 2.102 RESID 212 (K): N 120.800 120.800 116.616 4.184 RESID 212 (K): HA 4.019 4.019 4.170 -0.151 RESID 212 (K): CA 53.652 53.652 57.304 -3.652 RESID 212 (K): H 8.105 8.105 8.363 -0.258 RESID 213 (Y): N 118.900 118.900 118.722 0.178 RESID 213 (Y): H 7.305 7.305 7.546 -0.241 RESID 215 (K): N 119.800 119.800 122.392 -2.592 RESID 215 (K): HA 4.299 4.299 4.563 -0.264 RESID 215 (K): CA 52.560 52.560 55.888 -3.328 RESID 215 (K): H 8.364 8.364 8.953 -0.589 RESID 216 (G): N 109.618 109.618 107.454 2.164 RESID 216 (G): CA 42.820 42.820 45.473 -2.653 RESID 216 (G): H 8.190 8.190 7.570 0.620 RESID 217 (A): N 121.816 121.816 121.912 -0.096 RESID 217 (A): HA 4.922 4.922 3.958 0.964 RESID 217 (A): H 7.476 7.476 8.436 -0.960 RESID 218 (G): N 107.137 107.137 109.996 -2.859 RESID 218 (G): CA 42.437 42.437 44.718 -2.281 RESID 218 (G): H 8.489 8.489 8.304 0.185 RESID 219 (R): N 119.609 119.609 118.645 0.964 RESID 219 (R): HA 5.478 5.478 5.084 0.394 RESID 219 (R): CA 51.409 51.409 54.506 -3.097 RESID 219 (R): CB 32.440 32.440 33.280 -0.840 RESID 219 (R): H 9.024 9.024 8.336 0.688 RESID 220 (V): N 119.200 119.200 121.481 -2.281 RESID 220 (V): HA 4.502 4.502 4.485 0.017 RESID 220 (V): CA 57.918 57.918 60.287 -2.369 RESID 220 (V): H 8.156 8.156 8.747 -0.591 RESID 221 (A): N 130.527 130.527 129.413 1.114 RESID 221 (A): HA 5.161 5.161 5.084 0.077 RESID 221 (A): CA 47.750 47.750 50.704 -2.954 RESID 221 (A): CB 19.901 19.901 20.697 -0.796 RESID 221 (A): H 9.078 9.078 8.962 0.116 RESID 222 (F): N 121.051 121.051 118.753 2.298 RESID 222 (F): HA 5.479 5.479 5.317 0.162 RESID 222 (F): CA 53.880 53.880 55.715 -1.835 RESID 222 (F): CB 40.178 40.178 42.140 -1.962 RESID 222 (F): H 8.490 8.490 8.465 0.025 RESID 223 (S): N 114.321 114.321 115.042 -0.721 RESID 223 (S): HA 4.476 4.476 3.211 1.265 RESID 223 (S): CA 54.827 54.827 57.612 -2.785 RESID 223 (S): CB 61.726 61.726 64.732 -3.006 RESID 223 (S): H 10.068 10.068 9.062 1.006 RESID 224 (N): N 117.366 117.366 117.601 -0.235 RESID 224 (N): HA 4.953 4.953 4.697 0.256 RESID 224 (N): CA 49.240 49.240 54.205 -4.965 RESID 224 (N): H 7.305 7.305 8.464 -1.159 RESID 226 (Q): N 119.965 119.965 122.617 -2.652 RESID 226 (Q): HA 3.862 3.862 4.042 -0.180 RESID 226 (Q): CA 57.061 57.061 58.533 -1.472 RESID 226 (Q): CB 24.752 24.752 28.530 -3.778 RESID 226 (Q): H 8.208 8.208 8.859 -0.651 RESID 227 (S): N 120.310 120.310 114.622 5.688 RESID 227 (S): HA 3.903 3.903 4.266 -0.363 RESID 227 (S): CA 60.013 60.013 61.637 -1.624 RESID 227 (S): CB 60.731 60.731 63.124 -2.393 RESID 227 (S): H 8.440 8.440 8.512 -0.072 RESID 228 (Y): N 119.894 119.894 122.383 -2.489 RESID 228 (Y): HA 2.977 2.977 3.618 -0.641 RESID 228 (Y): CA 57.780 57.780 60.494 -2.714 RESID 228 (Y): CB 35.028 35.028 37.570 -2.542 RESID 228 (Y): H 6.301 6.301 7.795 -1.494 RESID 229 (I): N 118.643 118.643 119.136 -0.493 RESID 229 (I): HA 3.204 3.204 3.042 0.162 RESID 229 (I): CA 59.746 59.746 62.361 -2.615 RESID 229 (I): CB 33.988 33.988 36.117 -2.130 RESID 229 (I): H 8.218 8.218 7.192 1.026 RESID 230 (A): N 125.700 125.700 121.591 4.109 RESID 230 (A): HA 3.739 3.739 3.975 -0.236 RESID 230 (A): H 7.749 7.749 7.681 0.068 RESID 231 (A): N 121.943 121.943 118.840 3.103 RESID 231 (A): HA 2.786 2.786 4.094 -1.308 RESID 231 (A): CA 51.540 51.540 53.276 -1.736 RESID 231 (A): CB 15.400 15.400 19.524 -4.124 RESID 231 (A): H 6.989 6.989 7.242 -0.253 RESID 232 (I): N 111.341 111.341 116.421 -5.080 RESID 232 (I): HA 3.501 3.501 4.210 -0.709 RESID 232 (I): CA 59.987 59.987 62.038 -2.051 RESID 232 (I): CB 34.285 34.285 38.563 -4.278 RESID 232 (I): H 7.514 7.514 7.549 -0.035 RESID 233 (S): N 117.067 117.067 115.756 1.311 RESID 233 (S): HA 4.007 4.007 4.361 -0.354 RESID 233 (S): CA 57.955 57.955 60.075 -2.120 RESID 233 (S): CB 60.090 60.090 63.175 -3.085 RESID 233 (S): H 7.786 7.786 7.368 0.418 RESID 234 (A): N 125.212 125.212 123.378 1.834 RESID 234 (A): HA 4.218 4.218 4.497 -0.279 RESID 234 (A): CA 50.332 50.332 51.131 -0.799 RESID 234 (A): CB 16.181 16.181 17.011 -0.830 RESID 234 (A): H 7.058 7.058 7.925 -0.867 RESID 235 (R): N 115.145 115.145 117.767 -2.622 RESID 235 (R): HA 3.657 3.657 4.196 -0.539 RESID 235 (R): CA 57.898 57.898 58.081 -0.183 RESID 235 (R): CB 26.803 26.803 30.437 -3.634 RESID 235 (R): H 7.294 7.294 7.478 -0.184 RESID 236 (F): N 117.855 117.855 115.757 2.098 RESID 236 (F): HA 5.560 5.560 5.609 -0.049 RESID 236 (F): CA 53.134 53.134 56.716 -3.582 RESID 236 (F): CB 38.926 38.926 43.043 -4.117 RESID 236 (F): H 8.324 8.324 7.491 0.833 RESID 237 (V): N 121.353 121.353 120.174 1.179 RESID 237 (V): HA 4.219 4.219 4.401 -0.182 RESID 237 (V): CA 57.420 57.420 60.754 -3.333 RESID 237 (V): CB 32.989 32.989 35.790 -2.801 RESID 237 (V): H 8.651 8.651 8.598 0.053 RESID 238 (Q): N 127.520 127.520 121.235 6.285 RESID 238 (Q): HA 4.313 4.313 4.901 -0.588 RESID 238 (Q): CA 51.860 51.860 54.783 -2.923 RESID 238 (Q): CB 25.171 25.171 30.431 -5.260 RESID 238 (Q): H 8.521 8.521 8.424 0.097 RESID 239 (L): N 129.257 129.257 123.336 5.921 RESID 239 (L): HA 4.196 4.196 4.682 -0.486 RESID 239 (L): CA 51.580 51.580 54.756 -3.176 RESID 239 (L): CB 39.241 39.241 44.550 -5.309 RESID 239 (L): H 8.990 8.990 8.286 0.704 RESID 240 (Q): N 123.621 123.621 123.874 -0.253 RESID 240 (Q): HA 5.048 5.048 4.801 0.247 RESID 240 (Q): CA 51.548 51.548 54.539 -2.991 RESID 240 (Q): CB 27.620 27.620 29.585 -1.965 RESID 240 (Q): H 7.821 7.821 8.574 -0.753 RESID 241 (H): N 125.123 125.123 121.491 3.632 RESID 241 (H): HA 4.385 4.385 4.714 -0.329 RESID 241 (H): CA 53.950 53.950 56.343 -2.393 RESID 241 (H): CB 29.706 29.706 32.845 -3.139 RESID 241 (H): H 8.327 8.327 8.220 0.107 RESID 244 (I): N 122.800 122.800 120.769 2.031 RESID 244 (I): HA 3.813 3.813 4.256 -0.443 RESID 244 (I): CA 58.200 58.200 60.870 -2.670 RESID 244 (I): CB 35.039 35.039 40.109 -5.070 RESID 244 (I): H 8.075 8.075 7.617 0.458 RESID 245 (D): N 129.002 129.002 122.839 6.163 RESID 245 (D): HA 5.132 5.132 4.934 0.198 RESID 245 (D): CA 50.628 50.628 53.916 -3.288 RESID 245 (D): CB 38.310 38.310 42.312 -4.002 RESID 245 (D): H 8.231 8.231 8.568 -0.337 RESID 246 (K): N 125.106 125.106 119.557 5.549 RESID 246 (K): HA 4.475 4.475 4.607 -0.132 RESID 246 (K): CA 51.812 51.812 54.709 -2.897 RESID 246 (K): CB 33.996 33.996 35.909 -1.913 RESID 246 (K): H 8.498 8.498 7.697 0.801 RESID 247 (R): N 128.309 128.309 120.298 8.011 RESID 247 (R): HA 4.716 4.716 4.569 0.147 RESID 247 (R): CA 53.080 53.080 56.684 -3.604 RESID 247 (R): CB 28.187 28.187 30.638 -2.451 RESID 247 (R): H 8.446 8.446 8.371 0.075 RESID 248 (V): N 121.880 121.880 114.363 7.517 RESID 248 (V): HA 4.810 4.810 4.740 0.070 RESID 248 (V): CA 56.320 56.320 59.566 -3.246 RESID 248 (V): CB 30.494 30.494 35.502 -5.008 RESID 248 (V): H 9.013 9.013 8.701 0.312 RESID 249 (E): N 122.036 122.036 119.861 2.175 RESID 249 (E): HA 4.421 4.421 4.850 -0.429 RESID 249 (E): CA 51.500 51.500 54.751 -3.251 RESID 249 (E): CB 29.500 29.500 33.801 -4.301 RESID 249 (E): H 8.071 8.071 7.966 0.105 RESID 250 (V): N 124.823 124.823 122.859 1.964 RESID 250 (V): HA 5.013 5.013 4.869 0.144 RESID 250 (V): CA 57.420 57.420 61.694 -4.274 RESID 250 (V): CB 31.083 31.083 33.859 -2.776 RESID 250 (V): H 8.864 8.864 8.097 0.767 RESID 251 (K): N 124.108 124.108 125.634 -1.526 RESID 251 (K): HA 4.856 4.856 4.969 -0.113 RESID 251 (K): CA 50.475 50.475 53.191 -2.716 RESID 251 (K): CB 31.807 31.807 35.375 -3.568 RESID 251 (K): H 8.793 8.793 8.398 0.395 RESID 253 (Y): N 125.100 125.100 123.953 1.147 RESID 253 (Y): HA 4.292 4.292 4.483 -0.191 RESID 253 (Y): CA 56.520 56.520 58.868 -2.349 RESID 253 (Y): CB 36.872 36.872 40.630 -3.758 RESID 253 (Y): H 8.458 8.458 8.233 0.225 N HA C CA CB H RESID 58 (E): 1.414 ----- ----- ----- ----- 0.048 RESID 59 (R): 2.289 ----- ----- ----- ----- -0.374 RESID 60 (V): 3.802 -0.088 ----- -4.316 -2.725 0.237 RESID 61 (E): 1.264 -0.590 ----- -1.625 -4.840 -0.374 RESID 62 (R): 2.714 -0.619 ----- -2.754 -2.242 0.196 RESID 63 (Y): 2.069 0.799 ----- -2.725 0.140 0.682 RESID 64 (S): -6.015 ----- ----- ----- ----- -0.240 RESID 65 (R): 0.571 -0.106 ----- -0.984 ----- 0.354 RESID 66 (K): -0.539 0.872 ----- -4.587 ----- 0.784 RESID 67 (V): 0.022 -0.603 ----- -3.184 -0.874 0.129 RESID 68 (F): -1.035 ----- ----- ----- -4.317 -1.280 RESID 69 (V): 5.213 0.186 ----- -4.181 -4.826 0.264 RESID 70 (G): -0.566 ----- ----- -5.025 ----- 0.408 RESID 71 (G): -0.484 ----- ----- -2.035 ----- -0.375 RESID 72 (L): -1.155 -0.367 ----- -3.261 -3.829 0.714 RESID 74 (P): ----- -0.064 ----- -3.602 ----- ----- RESID 75 (D): -1.711 -0.895 ----- -4.421 -6.094 0.408 RESID 76 (I): -5.430 0.133 ----- -2.622 ----- -1.422 RESID 77 (D): 0.809 0.224 ----- -5.295 -3.077 -0.463 RESID 78 (E): 2.304 -0.849 ----- 0.141 -4.161 0.367 RESID 79 (D): 1.864 -0.188 ----- ----- ----- -0.089 RESID 80 (E): 4.428 0.072 ----- -3.568 -1.809 -0.198 RESID 81 (I): 1.765 -0.645 ----- -0.062 -2.545 0.598 RESID 82 (T): 1.103 -0.469 ----- -0.661 -3.237 0.720 RESID 83 (A): 1.311 -0.538 ----- -0.885 -3.994 0.840 RESID 84 (S): -1.161 -0.327 ----- -2.654 -3.594 -0.051 RESID 85 (F): -4.713 0.372 ----- -3.149 ----- -0.342 RESID 86 (R): -0.135 ----- ----- ----- ----- 0.057 RESID 87 (R): 0.226 ----- ----- ----- ----- -0.909 RESID 88 (F): 1.164 -0.369 ----- -0.810 -5.716 -0.245 RESID 89 (G): -1.969 ----- ----- ----- ----- -0.920 RESID 90 (P): ----- -0.016 ----- -3.672 -2.680 ----- RESID 91 (L): 4.542 0.318 ----- -0.348 -4.787 0.168 RESID 92 (I): -2.307 -0.157 ----- -2.972 -2.079 -0.644 RESID 93 (V): 0.983 0.225 ----- ----- ----- 0.355 RESID 94 (D): 3.758 0.235 ----- ----- -0.064 1.229 RESID 95 (W): 0.301 -0.503 ----- ----- ----- -0.166 RESID 98 (K): 1.951 ----- ----- ----- ----- -0.101 RESID 100 (E): -0.590 ----- ----- ----- ----- -0.388 RESID 105 (F): -0.840 ----- ----- ----- ----- 0.441 RESID 108 (K): 0.841 ----- ----- ----- ----- -0.164 RESID 109 (G): -0.900 ----- ----- -0.627 ----- -0.158 RESID 110 (Y): -3.378 0.695 ----- -5.828 -0.776 -1.193 RESID 111 (A): -0.597 -0.717 ----- -3.497 -3.123 0.172 RESID 112 (F): -5.165 ----- ----- ----- ----- 0.631 RESID 113 (L): 1.720 -0.856 ----- -4.248 -5.711 0.991 RESID 114 (L): 11.638 -0.626 ----- -3.349 -7.353 -0.100 RESID 115 (F): 5.899 ----- ----- ----- ----- 0.192 RESID 116 (Q): 1.534 -0.174 ----- ----- ----- -0.358 RESID 117 (D): 0.187 0.088 ----- ----- ----- 0.834 RESID 118 (E): 5.620 -0.563 ----- ----- ----- 0.440 RESID 119 (S): 2.158 ----- ----- ----- ----- 0.577 RESID 120 (S): 2.918 -0.189 ----- -0.586 -1.844 0.117 RESID 121 (V): -1.390 -1.002 ----- -3.592 -3.982 -0.090 RESID 122 (Q): -1.422 -0.829 ----- ----- ----- -0.557 RESID 123 (A): -1.487 -0.130 ----- ----- ----- -0.349 RESID 124 (L): 3.593 -1.627 ----- -2.739 -4.376 -0.535 RESID 125 (I): 3.498 -0.506 ----- -1.467 ----- 0.434 RESID 126 (D): -1.031 -0.267 ----- -1.664 -3.770 0.381 RESID 127 (A): 0.224 -0.031 ----- -2.795 -0.864 -0.274 RESID 128 (C): 1.373 -0.706 ----- 2.154 -3.431 0.104 RESID 129 (I): 0.498 0.089 ----- -4.348 -1.819 0.872 RESID 130 (E): 4.386 0.497 ----- -2.971 -4.722 0.063 RESID 131 (E): 7.508 -0.078 ----- -1.953 -2.964 0.535 RESID 133 (G): -0.607 ----- ----- -2.675 ----- 0.535 RESID 134 (K): 5.743 -0.511 ----- -3.803 -0.842 0.573 RESID 135 (L): 2.676 ----- ----- ----- ----- 0.274 RESID 136 (Y): 0.782 0.315 ----- -3.390 -2.632 0.206 RESID 137 (L): 2.784 0.110 ----- -2.335 -3.038 0.065 RESID 138 (C): 1.690 0.494 ----- -0.697 -2.843 -0.209 RESID 139 (V): -4.006 -0.720 ----- -2.524 -3.745 0.717 RESID 140 (S): 1.591 0.311 ----- -3.361 -2.471 -0.016 RESID 141 (S): 4.534 ----- ----- ----- ----- 0.899 RESID 142 (P): ----- -0.189 ----- -1.766 -2.584 ----- RESID 143 (T): -7.434 ----- ----- ----- ----- -0.838 RESID 144 (I): 12.908 -0.188 ----- -2.323 -3.017 -0.021 RESID 145 (K): 2.267 0.314 ----- -6.422 -2.632 0.638 RESID 146 (D): 2.381 -0.488 ----- -3.449 -3.691 -0.139 RESID 147 (K): 5.294 ----- ----- ----- ----- 0.768 RESID 149 (V): 10.002 0.011 ----- ----- -5.020 0.609 RESID 150 (Q): 0.918 ----- ----- ----- -3.483 -0.122 RESID 151 (I): 3.774 ----- ----- ----- -7.438 0.204 RESID 152 (R): 3.154 0.140 ----- -3.417 -2.738 0.895 RESID 153 (P): ----- -0.710 ----- -3.180 -3.247 ----- RESID 154 (W): 4.655 0.143 ----- -3.650 -3.636 2.373 RESID 155 (N): 2.607 -0.224 ----- -2.465 -1.410 -0.070 RESID 156 (L): 4.314 -0.606 ----- -2.191 -2.040 0.396 RESID 157 (S): -0.587 -0.344 ----- -1.939 -3.758 0.305 RESID 158 (D): -0.028 0.051 ----- -1.519 -4.976 0.120 RESID 159 (S): -3.207 0.059 ----- -3.948 -2.562 -0.030 RESID 160 (D): -2.283 0.327 ----- -2.409 2.974 -0.782 RESID 161 (F): -2.571 -0.087 ----- ----- 0.598 0.963 RESID 162 (V): 7.210 0.010 ----- -2.547 -4.110 0.280 RESID 163 (M): 5.539 -0.938 ----- -1.957 -3.624 -1.600 RESID 164 (D): -0.876 -0.258 ----- ----- -5.278 -0.514 RESID 166 (S): 1.638 -0.120 ----- -3.382 -2.726 0.453 RESID 167 (Q): 2.937 -0.091 ----- ----- -4.012 -0.636 RESID 168 (P): ----- -0.210 ----- -4.310 -3.162 ----- RESID 169 (L): 6.678 -0.110 ----- -3.029 -2.463 0.431 RESID 170 (D): 6.782 ----- ----- ----- ----- 0.516 RESID 171 (P): ----- -0.424 ----- -2.107 -2.382 ----- RESID 172 (R): 0.432 -0.614 ----- 0.053 -4.297 -0.588 RESID 173 (K): -0.367 -1.378 ----- -2.286 -2.899 -0.561 RESID 174 (T): 1.298 0.950 ----- -3.483 -4.336 -0.456 RESID 175 (I): -1.375 0.312 ----- -3.663 -5.942 0.454 RESID 176 (F): -1.426 -0.253 ----- -1.966 -3.397 0.008 RESID 177 (V): 2.267 0.311 ----- -3.528 -4.795 -0.130 RESID 178 (G): 1.317 ----- ----- -1.780 ----- 1.001 RESID 179 (G): 2.082 ----- ----- -2.501 ----- -0.413 RESID 180 (V): 6.814 -1.307 ----- -0.667 -2.047 -0.908 RESID 181 (P): ----- -0.243 ----- -3.279 ----- ----- RESID 182 (R): 8.268 ----- ----- ----- ----- 0.203 RESID 183 (P): ----- 0.277 ----- -2.699 -2.665 ----- RESID 184 (L): -1.591 -0.820 ----- -0.150 -5.784 -0.587 RESID 185 (R): 2.037 -0.064 ----- ----- ----- -0.606 RESID 186 (A): 5.506 -0.279 ----- 0.768 -2.514 0.533 RESID 187 (V): -3.194 -0.621 ----- -5.033 -3.783 0.435 RESID 188 (E): 2.605 -0.361 ----- -3.475 -2.635 -2.473 RESID 189 (L): -0.589 -0.396 ----- -1.911 -3.666 -0.078 RESID 190 (A): -1.278 -0.300 ----- -2.074 -2.893 0.316 RESID 191 (M): -0.115 -0.328 ----- -2.128 -3.232 0.467 RESID 192 (I): 3.676 -0.182 ----- -1.895 -1.341 0.863 RESID 193 (M): -1.741 0.118 ----- -4.154 -2.665 -0.005 RESID 194 (D): 4.414 -0.301 ----- -0.409 -0.843 0.966 RESID 195 (R): -0.088 -0.228 ----- -2.438 -3.615 0.233 RESID 196 (L): 3.263 -0.588 ----- -1.081 -3.232 -0.211 RESID 197 (Y): -3.025 0.058 ----- -1.286 0.620 0.303 RESID 198 (G): 3.896 ----- ----- -3.971 ----- 0.095 RESID 199 (G): -7.729 ----- ----- -0.084 ----- -0.766 RESID 200 (V): 4.171 0.273 ----- -1.833 -3.863 0.539 RESID 201 (C): -5.048 0.173 ----- -4.671 -3.392 0.508 RESID 202 (Y): 8.820 0.664 ----- -3.206 -1.532 -0.158 RESID 203 (A): 2.493 0.363 ----- -2.825 -1.361 1.280 RESID 204 (G): 1.511 ----- ----- -3.093 ----- 0.153 RESID 205 (I): 2.174 ----- ----- ----- -4.552 0.744 RESID 206 (D): 6.769 -0.044 ----- -4.438 -2.813 0.565 RESID 207 (T): 3.621 0.539 ----- ----- -0.332 0.206 RESID 208 (D): 4.027 -0.229 ----- -1.644 -5.272 0.453 RESID 210 (E): -2.685 0.052 ----- -3.606 -2.533 -0.452 RESID 211 (L): 8.661 -0.447 ----- -3.031 ----- 2.102 RESID 212 (K): 4.184 -0.151 ----- -3.652 ----- -0.258 RESID 213 (Y): 0.178 ----- ----- ----- ----- -0.241 RESID 215 (K): -2.592 -0.264 ----- -3.328 ----- -0.589 RESID 216 (G): 2.164 ----- ----- -2.653 ----- 0.620 RESID 217 (A): -0.096 0.964 ----- ----- ----- -0.960 RESID 218 (G): -2.859 ----- ----- -2.281 ----- 0.185 RESID 219 (R): 0.964 0.394 ----- -3.097 -0.840 0.688 RESID 220 (V): -2.281 0.017 ----- -2.369 ----- -0.591 RESID 221 (A): 1.114 0.077 ----- -2.954 -0.796 0.116 RESID 222 (F): 2.298 0.162 ----- -1.835 -1.962 0.025 RESID 223 (S): -0.721 1.265 ----- -2.785 -3.006 1.006 RESID 224 (N): -0.235 0.256 ----- -4.965 ----- -1.159 RESID 226 (Q): -2.652 -0.180 ----- -1.472 -3.778 -0.651 RESID 227 (S): 5.688 -0.363 ----- -1.624 -2.393 -0.072 RESID 228 (Y): -2.489 -0.641 ----- -2.714 -2.542 -1.494 RESID 229 (I): -0.493 0.162 ----- -2.615 -2.130 1.026 RESID 230 (A): 4.109 -0.236 ----- ----- ----- 0.068 RESID 231 (A): 3.103 -1.308 ----- -1.736 -4.124 -0.253 RESID 232 (I): -5.080 -0.709 ----- -2.051 -4.278 -0.035 RESID 233 (S): 1.311 -0.354 ----- -2.120 -3.085 0.418 RESID 234 (A): 1.834 -0.279 ----- -0.799 -0.830 -0.867 RESID 235 (R): -2.622 -0.539 ----- -0.183 -3.634 -0.184 RESID 236 (F): 2.098 -0.049 ----- -3.582 -4.117 0.833 RESID 237 (V): 1.179 -0.182 ----- -3.333 -2.801 0.053 RESID 238 (Q): 6.285 -0.588 ----- -2.923 -5.260 0.097 RESID 239 (L): 5.921 -0.486 ----- -3.176 -5.309 0.704 RESID 240 (Q): -0.253 0.247 ----- -2.991 -1.965 -0.753 RESID 241 (H): 3.632 -0.329 ----- -2.393 -3.139 0.107 RESID 244 (I): 2.031 -0.443 ----- -2.670 -5.070 0.458 RESID 245 (D): 6.163 0.198 ----- -3.288 -4.002 -0.337 RESID 246 (K): 5.549 -0.132 ----- -2.897 -1.913 0.801 RESID 247 (R): 8.011 0.147 ----- -3.604 -2.451 0.075 RESID 248 (V): 7.517 0.070 ----- -3.246 -5.008 0.312 RESID 249 (E): 2.175 -0.429 ----- -3.251 -4.301 0.105 RESID 250 (V): 1.964 0.144 ----- -4.274 -2.776 0.767 RESID 251 (K): -1.526 -0.113 ----- -2.716 -3.568 0.395 RESID 253 (Y): 1.147 -0.191 ----- -2.349 -3.758 0.225 DATA CS_STAT_INFO N RMS: 3.781 ppm Count: 169 Average Difference: -1.499 +/- 3.482 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 164 Average Difference: 0.160 +/- 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: 2.950 ppm Count: 136 Average Difference: 2.625 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 3.509 ppm Count: 124 Average Difference: 3.129 +/- 1.593 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 169 Average Difference: -0.088 +/- 0.640 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.094 -3.735 RESID 58 (E): N 121.271 121.271 120.472 0.799 RESID 58 (E): H 8.290 8.290 8.636 -0.346 RESID 59 (R): N 123.406 123.406 117.272 6.134 RESID 59 (R): H 8.218 8.218 7.712 0.506 RESID 60 (V): N 124.100 124.100 120.986 3.114 RESID 60 (V): HA 3.993 3.993 4.152 -0.159 RESID 60 (V): CA 58.790 58.790 62.765 -3.975 RESID 60 (V): CB 29.699 29.699 32.705 -3.006 RESID 60 (V): H 8.076 8.076 8.165 -0.089 RESID 61 (E): N 125.900 125.900 123.550 2.350 RESID 61 (E): HA 4.107 4.107 4.746 -0.639 RESID 61 (E): CA 53.580 53.580 55.973 -2.393 RESID 61 (E): CB 27.290 27.290 29.993 -2.703 RESID 61 (E): H 8.305 8.305 8.591 -0.286 RESID 62 (R): N 123.400 123.400 119.616 3.784 RESID 62 (R): HA 4.225 4.225 4.377 -0.152 RESID 62 (R): CA 52.600 52.600 55.384 -2.784 RESID 62 (R): CB 30.054 30.054 32.737 -2.683 RESID 62 (R): H 8.794 8.794 7.552 1.242 RESID 63 (Y): N 120.324 120.324 114.799 5.525 RESID 63 (Y): HA 5.524 5.524 4.283 1.241 RESID 63 (Y): CA 53.450 53.450 59.148 -5.698 RESID 63 (Y): CB 39.989 39.989 37.543 2.446 RESID 63 (Y): H 8.714 8.714 8.084 0.630 RESID 64 (S): N 111.734 111.734 116.167 -4.433 RESID 64 (S): H 8.518 8.518 8.805 -0.287 RESID 65 (R): N 126.831 126.831 126.436 0.395 RESID 65 (R): HA 4.075 4.075 4.388 -0.313 RESID 65 (R): CA 55.910 55.910 56.509 -0.599 RESID 65 (R): H 8.835 8.835 9.006 -0.171 RESID 66 (K): N 121.273 121.273 121.945 -0.672 RESID 66 (K): HA 5.162 5.162 4.212 0.950 RESID 66 (K): CA 51.730 51.730 57.282 -5.552 RESID 66 (K): H 8.170 8.170 7.380 0.790 RESID 67 (V): N 127.500 127.500 126.279 1.221 RESID 67 (V): HA 4.258 4.258 4.897 -0.639 RESID 67 (V): CA 58.100 58.100 61.135 -3.035 RESID 67 (V): CB 33.200 33.200 34.868 -1.668 RESID 67 (V): H 9.276 9.276 8.886 0.391 RESID 68 (F): N 128.235 128.235 129.073 -0.838 RESID 68 (F): CB 37.065 37.065 41.967 -4.902 RESID 68 (F): H 7.362 7.362 8.523 -1.161 RESID 69 (V): N 127.600 127.600 114.843 12.757 RESID 69 (V): HA 5.073 5.073 5.234 -0.161 RESID 69 (V): CA 55.842 55.842 58.218 -2.376 RESID 69 (V): CB 30.605 30.605 35.350 -4.745 RESID 69 (V): H 8.008 8.008 8.067 -0.059 RESID 70 (G): N 110.749 110.749 107.773 2.976 RESID 70 (G): CA 41.222 41.222 45.482 -4.260 RESID 70 (G): H 8.728 8.728 8.305 0.423 RESID 71 (G): N 109.222 109.222 108.812 0.410 RESID 71 (G): CA 42.774 42.774 44.345 -1.571 RESID 71 (G): H 7.905 7.905 8.096 -0.191 RESID 72 (L): N 119.900 119.900 122.425 -2.525 RESID 72 (L): HA 3.945 3.945 4.359 -0.414 RESID 72 (L): CA 50.380 50.380 53.670 -3.291 RESID 72 (L): CB 37.845 37.845 40.884 -3.039 RESID 72 (L): H 8.340 8.340 7.217 1.123 RESID 74 (P): HA 4.199 4.199 4.300 -0.101 RESID 74 (P): CA 60.806 60.806 63.068 -2.262 RESID 75 (D): N 115.230 115.230 116.990 -1.760 RESID 75 (D): HA 3.923 3.923 4.406 -0.483 RESID 75 (D): CA 49.240 49.240 55.014 -5.774 RESID 75 (D): CB 35.792 35.792 40.289 -4.497 RESID 75 (D): H 8.196 8.196 8.593 -0.397 RESID 76 (I): N 119.108 119.108 118.951 0.157 RESID 76 (I): HA 4.485 4.485 4.077 0.408 RESID 76 (I): CA 57.170 57.170 61.747 -4.577 RESID 76 (I): H 6.844 6.844 7.852 -1.008 RESID 77 (D): N 125.800 125.800 125.780 0.020 RESID 77 (D): HA 4.815 4.815 4.505 0.310 RESID 77 (D): CA 48.730 48.730 54.359 -5.630 RESID 77 (D): CB 39.543 39.543 42.973 -3.430 RESID 77 (D): H 8.060 8.060 8.678 -0.618 RESID 78 (E): N 118.813 118.813 113.644 5.169 RESID 78 (E): HA 3.763 3.763 4.510 -0.747 RESID 78 (E): CA 57.470 57.470 58.021 -0.551 RESID 78 (E): CB 27.327 27.327 29.085 -1.758 RESID 78 (E): H 8.575 8.575 8.017 0.558 RESID 79 (D): N 122.700 122.700 121.560 1.140 RESID 79 (D): HA 4.342 4.342 4.522 -0.180 RESID 79 (D): H 8.460 8.460 8.068 0.392 RESID 80 (E): N 123.900 123.900 119.254 4.646 RESID 80 (E): HA 4.151 4.151 4.142 0.009 RESID 80 (E): CA 55.570 55.570 59.392 -3.822 RESID 80 (E): CB 26.852 26.852 28.509 -1.657 RESID 80 (E): H 8.473 8.473 8.469 0.004 RESID 81 (I): N 123.203 123.203 120.489 2.714 RESID 81 (I): HA 3.524 3.524 4.129 -0.605 RESID 81 (I): CA 63.642 63.642 63.358 0.284 RESID 81 (I): CB 34.980 34.980 37.466 -2.486 RESID 81 (I): H 8.761 8.761 7.957 0.803 RESID 82 (T): N 116.713 116.713 115.295 1.418 RESID 82 (T): HA 3.575 3.575 4.079 -0.504 RESID 82 (T): CA 65.120 65.120 65.617 -0.497 RESID 82 (T): CB 65.487 65.487 68.722 -3.235 RESID 82 (T): H 8.356 8.356 7.699 0.657 RESID 83 (A): N 122.171 122.171 121.686 0.485 RESID 83 (A): HA 3.923 3.923 4.508 -0.585 RESID 83 (A): CA 52.224 52.224 53.292 -1.068 RESID 83 (A): CB 15.333 15.333 19.852 -4.519 RESID 83 (A): H 8.202 8.202 7.479 0.723 RESID 84 (S): N 113.950 113.950 117.106 -3.156 RESID 84 (S): HA 4.127 4.127 4.302 -0.175 RESID 84 (S): CA 58.935 58.935 62.225 -3.290 RESID 84 (S): CB 60.477 60.477 63.738 -3.261 RESID 84 (S): H 7.748 7.748 7.901 -0.153 RESID 85 (F): N 115.524 115.524 119.440 -3.916 RESID 85 (F): HA 4.812 4.812 4.392 0.420 RESID 85 (F): CA 56.301 56.301 57.961 -1.660 RESID 85 (F): H 7.443 7.443 7.735 -0.292 RESID 86 (R): N 122.590 122.590 121.963 0.627 RESID 86 (R): H 8.087 8.087 8.577 -0.490 RESID 87 (R): N 118.400 118.400 119.230 -0.830 RESID 87 (R): H 7.807 7.807 7.984 -0.177 RESID 88 (F): N 119.507 119.507 119.510 -0.003 RESID 88 (F): HA 4.457 4.457 4.545 -0.088 RESID 88 (F): CA 56.130 56.130 57.814 -1.684 RESID 88 (F): CB 35.540 35.540 40.359 -4.819 RESID 88 (F): H 7.627 7.627 7.999 -0.372 RESID 89 (G): N 111.571 111.571 106.163 5.408 RESID 89 (G): H 7.645 7.645 8.328 -0.683 RESID 90 (P): HA 4.228 4.228 4.403 -0.175 RESID 90 (P): CA 60.609 60.609 63.316 -2.707 RESID 90 (P): CB 28.992 28.992 31.895 -2.903 RESID 91 (L): N 121.878 121.878 118.003 3.875 RESID 91 (L): HA 4.968 4.968 4.002 0.966 RESID 91 (L): CA 52.490 52.490 53.351 -0.861 RESID 91 (L): CB 40.648 40.648 44.047 -3.398 RESID 91 (L): H 7.992 7.992 7.667 0.325 RESID 92 (I): N 116.400 116.400 119.098 -2.698 RESID 92 (I): HA 4.288 4.288 4.498 -0.210 RESID 92 (I): CA 56.923 56.923 59.328 -2.405 RESID 92 (I): CB 38.873 38.873 41.162 -2.289 RESID 92 (I): H 7.601 7.601 8.303 -0.702 RESID 93 (V): N 123.826 123.826 119.487 4.339 RESID 93 (V): HA 4.626 4.626 4.512 0.114 RESID 93 (V): H 8.412 8.412 7.973 0.439 RESID 94 (D): N 126.401 126.401 122.276 4.125 RESID 94 (D): HA 4.635 4.635 4.655 -0.020 RESID 94 (D): CB 43.133 43.133 44.258 -1.125 RESID 94 (D): H 9.072 9.072 8.441 0.631 RESID 95 (W): N 118.737 118.737 122.598 -3.861 RESID 95 (W): HA 4.782 4.782 5.208 -0.426 RESID 95 (W): H 7.724 7.724 8.092 -0.368 RESID 98 (K): N 124.200 124.200 122.673 1.527 RESID 98 (K): H 7.734 7.734 7.685 0.049 RESID 100 (E): N 117.500 117.500 118.632 -1.132 RESID 100 (E): H 8.040 8.040 8.013 0.027 RESID 105 (F): N 118.793 118.793 120.342 -1.549 RESID 105 (F): H 7.483 7.483 8.870 -1.387 RESID 108 (K): N 117.810 117.810 116.219 1.591 RESID 108 (K): H 8.146 8.146 7.357 0.789 RESID 109 (G): N 106.220 106.220 108.431 -2.211 RESID 109 (G): CA 43.230 43.230 45.354 -2.124 RESID 109 (G): H 7.186 7.186 8.700 -1.514 RESID 110 (Y): N 115.198 115.198 118.139 -2.941 RESID 110 (Y): HA 5.310 5.310 4.513 0.797 RESID 110 (Y): CA 51.670 51.670 56.958 -5.288 RESID 110 (Y): CB 38.773 38.773 39.900 -1.127 RESID 110 (Y): H 6.865 6.865 7.663 -0.798 RESID 111 (A): N 120.226 120.226 122.160 -1.934 RESID 111 (A): HA 4.269 4.269 4.697 -0.428 RESID 111 (A): CA 47.309 47.309 51.462 -4.152 RESID 111 (A): CB 19.454 19.454 22.354 -2.900 RESID 111 (A): H 8.583 8.583 8.157 0.426 RESID 112 (F): N 114.600 114.600 116.519 -1.919 RESID 112 (F): H 9.000 9.000 8.372 0.628 RESID 113 (L): N 121.652 121.652 116.865 4.787 RESID 113 (L): HA 4.274 4.274 5.032 -0.758 RESID 113 (L): CA 49.340 49.340 54.735 -5.395 RESID 113 (L): CB 37.780 37.780 45.465 -7.685 RESID 113 (L): H 9.131 9.131 9.065 0.066 RESID 114 (L): N 124.996 124.996 113.538 11.458 RESID 114 (L): HA 4.768 4.768 5.470 -0.702 RESID 114 (L): CA 50.230 50.230 53.784 -3.554 RESID 114 (L): CB 37.780 37.780 45.377 -7.597 RESID 114 (L): H 8.770 8.770 8.785 -0.015 RESID 115 (F): N 125.100 125.100 118.410 6.690 RESID 115 (F): H 8.474 8.474 8.286 0.188 RESID 116 (Q): N 122.313 122.313 121.985 0.328 RESID 116 (Q): HA 3.894 3.894 4.133 -0.239 RESID 116 (Q): H 8.074 8.074 8.613 -0.539 RESID 117 (D): N 117.800 117.800 116.025 1.775 RESID 117 (D): HA 4.948 4.948 4.865 0.083 RESID 117 (D): H 8.815 8.815 7.931 0.884 RESID 118 (E): N 126.573 126.573 121.653 4.920 RESID 118 (E): HA 3.708 3.708 4.248 -0.540 RESID 118 (E): H 9.228 9.228 8.968 0.260 RESID 119 (S): N 116.603 116.603 115.703 0.900 RESID 119 (S): H 8.842 8.842 8.819 0.023 RESID 120 (S): N 120.418 120.418 117.121 3.297 RESID 120 (S): HA 4.055 4.055 4.189 -0.134 RESID 120 (S): CA 58.870 58.870 59.884 -1.014 RESID 120 (S): CB 60.604 60.604 62.319 -1.716 RESID 120 (S): H 7.585 7.585 7.561 0.024 RESID 121 (V): N 120.811 120.811 122.742 -1.931 RESID 121 (V): HA 2.784 2.784 3.843 -1.059 RESID 121 (V): CA 63.281 63.281 66.710 -3.429 RESID 121 (V): CB 27.795 27.795 31.745 -3.950 RESID 121 (V): H 7.278 7.278 7.321 -0.043 RESID 122 (Q): N 117.760 117.760 119.006 -1.246 RESID 122 (Q): HA 3.598 3.598 3.920 -0.322 RESID 122 (Q): H 7.085 7.085 7.776 -0.691 RESID 123 (A): N 120.859 120.859 121.983 -1.124 RESID 123 (A): HA 4.038 4.038 4.083 -0.045 RESID 123 (A): H 7.189 7.189 7.508 -0.319 RESID 124 (L): N 121.200 121.200 118.913 2.287 RESID 124 (L): HA 2.632 2.632 4.120 -1.488 RESID 124 (L): CA 54.190 54.190 57.186 -2.996 RESID 124 (L): CB 37.795 37.795 41.538 -3.743 RESID 124 (L): H 7.422 7.422 7.615 -0.193 RESID 125 (I): N 121.069 121.069 115.789 5.280 RESID 125 (I): HA 3.353 3.353 3.737 -0.384 RESID 125 (I): CA 62.708 62.708 63.522 -0.814 RESID 125 (I): H 7.998 7.998 7.665 0.333 RESID 126 (D): N 119.629 119.629 119.353 0.276 RESID 126 (D): HA 4.268 4.268 4.546 -0.278 RESID 126 (D): CA 53.740 53.740 54.834 -1.094 RESID 126 (D): CB 37.669 37.669 41.780 -4.111 RESID 126 (D): H 8.093 8.093 7.597 0.496 RESID 127 (A): N 121.521 121.521 121.408 0.113 RESID 127 (A): HA 4.375 4.375 4.406 -0.031 RESID 127 (A): CA 49.382 49.382 52.214 -2.832 RESID 127 (A): CB 17.572 17.572 18.280 -0.708 RESID 127 (A): H 7.401 7.401 7.474 -0.073 RESID 128 (C): N 117.604 117.604 115.791 1.813 RESID 128 (C): HA 4.513 4.513 5.157 -0.644 RESID 128 (C): CA 58.740 58.740 56.073 2.667 RESID 128 (C): CB 27.155 27.155 30.684 -3.530 RESID 128 (C): H 7.317 7.317 7.106 0.211 RESID 129 (I): N 121.508 121.508 120.906 0.602 RESID 129 (I): HA 4.278 4.278 4.249 0.029 RESID 129 (I): CA 57.170 57.170 62.224 -5.054 RESID 129 (I): CB 37.118 37.118 38.789 -1.671 RESID 129 (I): H 8.959 8.959 8.161 0.798 RESID 130 (E): N 127.148 127.148 122.624 4.524 RESID 130 (E): HA 5.313 5.313 4.779 0.534 RESID 130 (E): CA 51.701 51.701 54.655 -2.954 RESID 130 (E): CB 28.511 28.511 33.189 -4.678 RESID 130 (E): H 8.393 8.393 8.358 0.035 RESID 131 (E): N 127.652 127.652 119.992 7.660 RESID 131 (E): HA 4.456 4.456 4.562 -0.106 RESID 131 (E): CA 53.082 53.082 54.663 -1.581 RESID 131 (E): CB 29.669 29.669 31.901 -2.232 RESID 131 (E): H 9.126 9.126 8.667 0.459 RESID 133 (G): N 104.859 104.859 103.802 1.057 RESID 133 (G): CA 42.577 42.577 44.934 -2.357 RESID 133 (G): H 8.791 8.791 8.265 0.526 RESID 134 (K): N 122.658 122.658 117.513 5.145 RESID 134 (K): HA 4.407 4.407 4.445 -0.038 RESID 134 (K): CA 51.842 51.842 54.979 -3.137 RESID 134 (K): CB 33.345 33.345 33.855 -0.510 RESID 134 (K): H 7.808 7.808 7.251 0.557 RESID 135 (L): N 121.163 121.163 118.119 3.044 RESID 135 (L): H 8.109 8.109 7.828 0.281 RESID 136 (Y): N 117.663 117.663 118.557 -0.894 RESID 136 (Y): HA 5.690 5.690 5.205 0.485 RESID 136 (Y): CA 53.749 53.749 56.703 -2.954 RESID 136 (Y): CB 39.997 39.997 41.710 -1.713 RESID 136 (Y): H 8.893 8.893 8.844 0.049 RESID 137 (L): N 122.600 122.600 121.632 0.968 RESID 137 (L): HA 4.698 4.698 4.513 0.185 RESID 137 (L): CA 50.890 50.890 53.536 -2.646 RESID 137 (L): CB 43.361 43.361 43.891 -0.530 RESID 137 (L): H 8.672 8.672 8.997 -0.325 RESID 138 (C): N 122.716 122.716 125.167 -2.451 RESID 138 (C): HA 4.979 4.979 4.413 0.566 RESID 138 (C): CA 56.767 56.767 57.724 -0.957 RESID 138 (C): CB 25.374 25.374 25.844 -0.470 RESID 138 (C): H 8.351 8.351 8.835 -0.484 RESID 139 (V): N 120.003 120.003 119.545 0.458 RESID 139 (V): HA 4.358 4.358 4.228 0.130 RESID 139 (V): CA 57.270 57.270 62.724 -5.454 RESID 139 (V): CB 32.351 32.351 31.980 0.371 RESID 139 (V): H 8.504 8.504 7.373 1.131 RESID 140 (S): N 117.330 117.330 117.883 -0.553 RESID 140 (S): HA 5.279 5.279 4.445 0.834 RESID 140 (S): CA 54.327 54.327 59.886 -5.559 RESID 140 (S): CB 62.714 62.714 62.235 0.479 RESID 140 (S): H 8.230 8.230 8.043 0.187 RESID 141 (S): N 123.696 123.696 120.035 3.661 RESID 141 (S): H 9.237 9.237 8.223 1.014 RESID 142 (P): HA 4.152 4.152 4.683 -0.531 RESID 142 (P): CA 62.677 62.677 63.048 -0.371 RESID 142 (P): CB 29.152 29.152 31.616 -2.464 RESID 143 (T): N 104.358 104.358 112.794 -8.436 RESID 143 (T): H 7.663 7.663 8.290 -0.627 RESID 144 (I): N 125.490 125.490 115.967 9.523 RESID 144 (I): HA 4.176 4.176 4.622 -0.446 RESID 144 (I): CA 57.360 57.360 58.681 -1.321 RESID 144 (I): CB 36.030 36.030 41.182 -5.152 RESID 144 (I): H 7.465 7.465 7.247 0.218 RESID 145 (K): N 125.943 125.943 122.844 3.099 RESID 145 (K): HA 4.402 4.402 4.548 -0.146 RESID 145 (K): CA 51.420 51.420 55.837 -4.417 RESID 145 (K): CB 29.784 29.784 35.116 -5.332 RESID 145 (K): H 8.266 8.266 8.100 0.166 RESID 146 (D): N 123.335 123.335 119.780 3.555 RESID 146 (D): HA 3.794 3.794 4.353 -0.559 RESID 146 (D): CA 52.220 52.220 55.663 -3.443 RESID 146 (D): CB 36.573 36.573 39.810 -3.237 RESID 146 (D): H 8.676 8.676 8.910 -0.234 RESID 147 (K): N 123.100 123.100 118.401 4.699 RESID 147 (K): H 8.487 8.487 7.940 0.547 RESID 149 (V): N 124.600 124.600 119.740 4.860 RESID 149 (V): HA 4.626 4.626 4.334 0.292 RESID 149 (V): CB 29.903 29.903 33.726 -3.823 RESID 149 (V): H 9.108 9.108 8.212 0.896 RESID 150 (Q): N 124.500 124.500 127.693 -3.193 RESID 150 (Q): CB 26.432 26.432 29.435 -3.003 RESID 150 (Q): H 8.518 8.518 8.796 -0.278 RESID 151 (I): N 128.000 128.000 127.310 0.690 RESID 151 (I): CB 34.305 34.305 41.714 -7.409 RESID 151 (I): H 8.402 8.402 8.688 -0.286 RESID 152 (R): N 127.200 127.200 124.515 2.685 RESID 152 (R): HA 5.146 5.146 4.990 0.156 RESID 152 (R): CA 49.680 49.680 54.008 -4.328 RESID 152 (R): CB 29.767 29.767 32.059 -2.292 RESID 152 (R): H 9.351 9.351 8.348 1.003 RESID 153 (P): HA 5.021 5.021 5.717 -0.696 RESID 153 (P): CA 59.003 59.003 62.008 -3.005 RESID 153 (P): CB 30.357 30.357 33.426 -3.070 RESID 154 (W): N 125.145 125.145 118.271 6.874 RESID 154 (W): HA 5.030 5.030 4.868 0.162 RESID 154 (W): CA 53.310 53.310 56.634 -3.324 RESID 154 (W): CB 29.024 29.024 33.523 -4.499 RESID 154 (W): H 10.691 10.691 8.126 2.565 RESID 155 (N): N 129.000 129.000 121.467 7.533 RESID 155 (N): HA 4.451 4.451 4.637 -0.186 RESID 155 (N): CA 49.450 49.450 50.581 -1.131 RESID 155 (N): CB 35.636 35.636 38.594 -2.958 RESID 155 (N): H 8.148 8.148 7.146 1.002 RESID 156 (L): N 124.700 124.700 124.447 0.253 RESID 156 (L): HA 4.121 4.121 4.483 -0.362 RESID 156 (L): CA 54.280 54.280 55.365 -1.085 RESID 156 (L): CB 38.090 38.090 40.330 -2.240 RESID 156 (L): H 8.275 8.275 8.543 -0.268 RESID 157 (S): N 113.315 113.315 114.419 -1.104 RESID 157 (S): HA 4.210 4.210 4.288 -0.078 RESID 157 (S): CA 57.310 57.310 61.283 -3.973 RESID 157 (S): CB 60.121 60.121 63.158 -3.037 RESID 157 (S): H 8.505 8.505 7.720 0.785 RESID 158 (D): N 120.177 120.177 121.459 -1.282 RESID 158 (D): HA 4.830 4.830 4.659 0.171 RESID 158 (D): CA 52.414 52.414 55.511 -3.097 RESID 158 (D): CB 37.319 37.319 40.511 -3.192 RESID 158 (D): H 7.715 7.715 7.385 0.330 RESID 159 (S): N 112.200 112.200 113.765 -1.565 RESID 159 (S): HA 4.420 4.420 4.603 -0.183 RESID 159 (S): CA 57.730 57.730 61.916 -4.186 RESID 159 (S): CB 61.028 61.028 64.021 -2.993 RESID 159 (S): H 7.582 7.582 7.631 -0.049 RESID 160 (D): N 119.564 119.564 120.152 -0.588 RESID 160 (D): HA 5.259 5.259 5.007 0.252 RESID 160 (D): CA 51.530 51.530 53.544 -2.014 RESID 160 (D): CB 43.621 43.621 43.681 -0.061 RESID 160 (D): H 7.300 7.300 7.509 -0.209 RESID 161 (F): N 121.500 121.500 122.525 -1.025 RESID 161 (F): HA 4.569 4.569 4.881 -0.312 RESID 161 (F): CB 38.575 38.575 39.162 -0.587 RESID 161 (F): H 8.699 8.699 8.466 0.233 RESID 162 (V): N 129.301 129.301 124.494 4.807 RESID 162 (V): HA 3.832 3.832 4.016 -0.184 RESID 162 (V): CA 58.855 58.855 61.605 -2.750 RESID 162 (V): CB 28.671 28.671 33.351 -4.680 RESID 162 (V): H 8.020 8.020 8.373 -0.353 RESID 163 (M): N 128.410 128.410 123.582 4.828 RESID 163 (M): HA 3.818 3.818 4.686 -0.868 RESID 163 (M): CA 53.767 53.767 54.846 -1.079 RESID 163 (M): CB 31.896 31.896 33.035 -1.139 RESID 163 (M): H 7.214 7.214 8.684 -1.470 RESID 164 (D): N 116.727 116.727 119.689 -2.962 RESID 164 (D): HA 4.582 4.582 4.352 0.230 RESID 164 (D): CB 38.718 38.718 41.126 -2.408 RESID 164 (D): H 7.721 7.721 8.307 -0.586 RESID 166 (S): N 116.619 116.619 115.161 1.458 RESID 166 (S): HA 4.194 4.194 4.590 -0.396 RESID 166 (S): CA 56.808 56.808 58.432 -1.624 RESID 166 (S): CB 60.731 60.731 64.408 -3.677 RESID 166 (S): H 8.310 8.310 8.349 -0.039 RESID 167 (Q): N 121.164 121.164 120.314 0.850 RESID 167 (Q): HA 4.612 4.612 4.812 -0.200 RESID 167 (Q): CB 26.455 26.455 30.782 -4.327 RESID 167 (Q): H 6.936 6.936 7.694 -0.758 RESID 168 (P): HA 4.191 4.191 4.379 -0.188 RESID 168 (P): CA 58.869 58.869 62.818 -3.949 RESID 168 (P): CB 28.862 28.862 32.111 -3.248 RESID 169 (L): N 123.552 123.552 120.154 3.398 RESID 169 (L): HA 3.758 3.758 4.419 -0.661 RESID 169 (L): CA 51.798 51.798 54.164 -2.366 RESID 169 (L): CB 37.603 37.603 42.620 -5.017 RESID 169 (L): H 8.168 8.168 8.020 0.148 RESID 170 (D): N 125.918 125.918 124.002 1.916 RESID 170 (D): H 8.414 8.414 8.299 0.115 RESID 171 (P): HA 4.082 4.082 4.344 -0.262 RESID 171 (P): CA 62.190 62.190 64.536 -2.346 RESID 171 (P): CB 29.457 29.457 32.197 -2.740 RESID 172 (R): N 114.928 114.928 115.428 -0.500 RESID 172 (R): HA 4.050 4.050 4.404 -0.354 RESID 172 (R): CA 54.401 54.401 55.987 -1.586 RESID 172 (R): CB 26.160 26.160 29.618 -3.458 RESID 172 (R): H 7.914 7.914 8.663 -0.749 RESID 173 (K): N 117.412 117.412 117.111 0.301 RESID 173 (K): HA 3.282 3.282 4.516 -1.234 RESID 173 (K): CA 52.416 52.416 54.161 -1.745 RESID 173 (K): CB 30.367 30.367 32.859 -2.492 RESID 173 (K): H 7.401 7.401 7.884 -0.483 RESID 174 (T): N 116.695 116.695 116.300 0.395 RESID 174 (T): HA 5.483 5.483 4.474 1.009 RESID 174 (T): CA 58.529 58.529 62.441 -3.912 RESID 174 (T): CB 66.690 66.690 70.964 -4.274 RESID 174 (T): H 6.913 6.913 7.279 -0.366 RESID 175 (I): N 119.419 119.419 120.935 -1.516 RESID 175 (I): HA 5.138 5.138 4.531 0.607 RESID 175 (I): CA 56.590 56.590 60.296 -3.706 RESID 175 (I): CB 36.499 36.499 42.403 -5.904 RESID 175 (I): H 9.448 9.448 8.940 0.508 RESID 176 (F): N 124.147 124.147 125.070 -0.923 RESID 176 (F): HA 4.932 4.932 5.306 -0.374 RESID 176 (F): CA 53.947 53.947 55.938 -1.991 RESID 176 (F): CB 39.305 39.305 43.395 -4.090 RESID 176 (F): H 9.429 9.429 9.512 -0.083 RESID 177 (V): N 126.730 126.730 125.451 1.279 RESID 177 (V): HA 4.809 4.809 4.790 0.019 RESID 177 (V): CA 56.758 56.758 60.529 -3.771 RESID 177 (V): CB 29.783 29.783 34.496 -4.713 RESID 177 (V): H 8.108 8.108 8.165 -0.057 RESID 178 (G): N 114.008 114.008 112.483 1.525 RESID 178 (G): CA 41.570 41.570 43.029 -1.459 RESID 178 (G): H 9.031 9.031 8.341 0.690 RESID 179 (G): N 111.427 111.427 108.699 2.728 RESID 179 (G): CA 43.020 43.020 45.025 -2.005 RESID 179 (G): H 8.126 8.126 8.064 0.062 RESID 180 (V): N 120.317 120.317 117.077 3.240 RESID 180 (V): HA 3.313 3.313 4.280 -0.967 RESID 180 (V): CA 57.720 57.720 59.838 -2.118 RESID 180 (V): CB 29.608 29.608 31.471 -1.863 RESID 180 (V): H 6.852 6.852 7.384 -0.532 RESID 181 (P): HA 4.234 4.234 4.504 -0.270 RESID 181 (P): CA 59.748 59.748 62.604 -2.856 RESID 182 (R): N 124.337 124.337 120.044 4.293 RESID 182 (R): H 8.691 8.691 7.866 0.825 RESID 183 (P): HA 4.396 4.396 4.096 0.300 RESID 183 (P): CA 60.670 60.670 63.161 -2.491 RESID 183 (P): CB 28.825 28.825 31.650 -2.825 RESID 184 (L): N 121.200 121.200 119.969 1.231 RESID 184 (L): HA 3.862 3.862 5.000 -1.138 RESID 184 (L): CA 53.230 53.230 53.778 -0.548 RESID 184 (L): CB 40.411 40.411 44.598 -4.187 RESID 184 (L): H 7.450 7.450 7.672 -0.222 RESID 185 (R): N 124.000 124.000 121.424 2.576 RESID 185 (R): HA 4.464 4.464 4.482 -0.018 RESID 185 (R): H 8.376 8.376 8.808 -0.432 RESID 186 (A): N 125.906 125.906 121.356 4.550 RESID 186 (A): HA 3.541 3.541 3.609 -0.068 RESID 186 (A): CA 54.006 54.006 52.810 1.196 RESID 186 (A): CB 14.801 14.801 16.671 -1.870 RESID 186 (A): H 8.547 8.547 8.466 0.081 RESID 187 (V): N 116.224 116.224 118.446 -2.222 RESID 187 (V): HA 2.954 2.954 3.524 -0.570 RESID 187 (V): CA 60.592 60.592 65.765 -5.173 RESID 187 (V): CB 27.573 27.573 31.496 -3.923 RESID 187 (V): H 8.699 8.699 8.188 0.511 RESID 188 (E): N 120.948 120.948 118.244 2.704 RESID 188 (E): HA 3.587 3.587 3.845 -0.258 RESID 188 (E): CA 55.458 55.458 59.075 -3.616 RESID 188 (E): CB 26.318 26.318 28.316 -1.998 RESID 188 (E): H 6.125 6.125 8.268 -2.143 RESID 189 (L): N 119.955 119.955 120.557 -0.602 RESID 189 (L): HA 3.699 3.699 4.038 -0.339 RESID 189 (L): CA 54.909 54.909 57.686 -2.777 RESID 189 (L): CB 38.017 38.017 41.145 -3.128 RESID 189 (L): H 7.536 7.536 7.958 -0.422 RESID 190 (A): N 118.791 118.791 120.305 -1.514 RESID 190 (A): HA 3.565 3.565 4.114 -0.549 RESID 190 (A): CA 52.506 52.506 54.784 -2.278 RESID 190 (A): CB 15.577 15.577 18.908 -3.331 RESID 190 (A): H 8.121 8.121 7.416 0.705 RESID 191 (M): N 116.393 116.393 117.042 -0.649 RESID 191 (M): HA 3.875 3.875 4.288 -0.413 RESID 191 (M): CA 55.763 55.763 57.763 -2.000 RESID 191 (M): CB 29.141 29.141 32.557 -3.417 RESID 191 (M): H 7.827 7.827 7.344 0.483 RESID 192 (I): N 121.222 121.222 118.314 2.908 RESID 192 (I): HA 3.548 3.548 4.018 -0.470 RESID 192 (I): CA 62.245 62.245 64.421 -2.176 RESID 192 (I): CB 36.148 36.148 37.927 -1.779 RESID 192 (I): H 8.189 8.189 8.487 -0.298 RESID 193 (M): N 116.171 116.171 117.950 -1.779 RESID 193 (M): HA 4.331 4.331 4.216 0.115 RESID 193 (M): CA 54.085 54.085 56.583 -2.498 RESID 193 (M): CB 28.849 28.849 30.900 -2.051 RESID 193 (M): H 7.632 7.632 7.644 -0.012 RESID 194 (D): N 122.971 122.971 119.011 3.960 RESID 194 (D): HA 4.231 4.231 4.476 -0.245 RESID 194 (D): CA 55.322 55.322 56.305 -0.983 RESID 194 (D): CB 40.060 40.060 41.412 -1.352 RESID 194 (D): H 8.802 8.802 7.848 0.954 RESID 195 (R): N 119.387 119.387 119.443 -0.056 RESID 195 (R): HA 3.933 3.933 4.143 -0.210 RESID 195 (R): CA 55.770 55.770 58.284 -2.514 RESID 195 (R): CB 27.078 27.078 30.085 -3.007 RESID 195 (R): H 7.796 7.796 7.461 0.335 RESID 196 (L): N 118.014 118.014 116.282 1.732 RESID 196 (L): HA 3.764 3.764 4.132 -0.368 RESID 196 (L): CA 54.450 54.450 56.235 -1.785 RESID 196 (L): CB 39.829 39.829 41.850 -2.022 RESID 196 (L): H 7.176 7.176 7.560 -0.384 RESID 197 (Y): N 115.117 115.117 115.541 -0.424 RESID 197 (Y): HA 4.784 4.784 4.637 0.147 RESID 197 (Y): CA 55.120 55.120 58.128 -3.008 RESID 197 (Y): CB 39.360 39.360 41.502 -2.142 RESID 197 (Y): H 7.941 7.941 7.424 0.517 RESID 198 (G): N 111.692 111.692 107.755 3.937 RESID 198 (G): CA 41.330 41.330 45.367 -4.037 RESID 198 (G): H 8.070 8.070 7.925 0.145 RESID 199 (G): N 100.236 100.236 105.925 -5.689 RESID 199 (G): CA 44.419 44.419 45.193 -0.774 RESID 199 (G): H 7.755 7.755 8.588 -0.833 RESID 200 (V): N 122.179 122.179 117.580 4.599 RESID 200 (V): HA 3.694 3.694 3.656 0.038 RESID 200 (V): CA 61.621 61.621 63.468 -1.847 RESID 200 (V): CB 29.141 29.141 32.577 -3.436 RESID 200 (V): H 8.087 8.087 7.586 0.501 RESID 201 (C): N 121.071 121.071 129.016 -7.945 RESID 201 (C): HA 4.943 4.943 4.640 0.303 RESID 201 (C): CA 53.821 53.821 57.920 -4.099 RESID 201 (C): CB 26.777 26.777 30.223 -3.446 RESID 201 (C): H 9.177 9.177 8.814 0.363 RESID 202 (Y): N 127.927 127.927 118.883 9.044 RESID 202 (Y): HA 5.190 5.190 4.613 0.577 RESID 202 (Y): CA 54.430 54.430 56.862 -2.432 RESID 202 (Y): CB 39.657 39.657 41.518 -1.861 RESID 202 (Y): H 7.748 7.748 7.808 -0.060 RESID 203 (A): N 128.633 128.633 126.639 1.994 RESID 203 (A): HA 4.668 4.668 4.731 -0.063 RESID 203 (A): CA 47.838 47.838 50.216 -2.378 RESID 203 (A): CB 20.030 20.030 22.023 -1.993 RESID 203 (A): H 8.135 8.135 7.296 0.839 RESID 204 (G): N 107.366 107.366 105.766 1.600 RESID 204 (G): CA 41.300 41.300 45.307 -4.007 RESID 204 (G): H 8.798 8.798 8.355 0.443 RESID 205 (I): N 122.700 122.700 115.211 7.489 RESID 205 (I): CB 36.207 36.207 40.960 -4.753 RESID 205 (I): H 8.882 8.882 8.321 0.561 RESID 206 (D): N 129.550 129.550 122.771 6.779 RESID 206 (D): HA 4.524 4.524 4.860 -0.336 RESID 206 (D): CA 51.810 51.810 53.853 -2.043 RESID 206 (D): CB 37.485 37.485 42.373 -4.888 RESID 206 (D): H 8.765 8.765 8.548 0.217 RESID 207 (T): N 113.305 113.305 114.240 -0.935 RESID 207 (T): HA 4.678 4.678 4.747 -0.069 RESID 207 (T): CB 69.251 69.251 72.188 -2.937 RESID 207 (T): H 8.111 8.111 8.143 -0.032 RESID 208 (D): N 123.334 123.334 121.672 1.662 RESID 208 (D): HA 4.710 4.710 5.065 -0.355 RESID 208 (D): CA 49.620 49.620 50.981 -1.361 RESID 208 (D): CB 39.160 39.160 42.497 -3.337 RESID 208 (D): H 8.576 8.576 8.598 -0.022 RESID 210 (E): N 118.451 118.451 118.816 -0.365 RESID 210 (E): HA 4.204 4.204 4.189 0.015 RESID 210 (E): CA 55.334 55.334 58.306 -2.972 RESID 210 (E): CB 27.248 27.248 30.069 -2.821 RESID 210 (E): H 7.798 7.798 8.373 -0.575 RESID 211 (L): N 119.247 119.247 110.322 8.925 RESID 211 (L): HA 4.332 4.332 4.848 -0.516 RESID 211 (L): CA 51.248 51.248 53.794 -2.546 RESID 211 (L): H 9.677 9.677 7.617 2.060 RESID 212 (K): N 120.800 120.800 119.548 1.252 RESID 212 (K): HA 4.019 4.019 4.078 -0.059 RESID 212 (K): CA 53.652 53.652 57.518 -3.866 RESID 212 (K): H 8.105 8.105 8.569 -0.464 RESID 213 (Y): N 118.900 118.900 119.058 -0.158 RESID 213 (Y): H 7.305 7.305 7.574 -0.269 RESID 215 (K): N 119.800 119.800 122.730 -2.930 RESID 215 (K): HA 4.299 4.299 4.488 -0.189 RESID 215 (K): CA 52.560 52.560 55.790 -3.230 RESID 215 (K): H 8.364 8.364 8.207 0.157 RESID 216 (G): N 109.618 109.618 107.666 1.952 RESID 216 (G): CA 42.820 42.820 45.089 -2.269 RESID 216 (G): H 8.190 8.190 8.515 -0.325 RESID 217 (A): N 121.816 121.816 119.980 1.836 RESID 217 (A): HA 4.922 4.922 4.960 -0.038 RESID 217 (A): H 7.476 7.476 7.426 0.050 RESID 218 (G): N 107.137 107.137 105.596 1.541 RESID 218 (G): CA 42.437 42.437 45.422 -2.985 RESID 218 (G): H 8.489 8.489 8.411 0.078 RESID 219 (R): N 119.609 119.609 117.927 1.682 RESID 219 (R): HA 5.478 5.478 5.118 0.360 RESID 219 (R): CA 51.409 51.409 54.586 -3.177 RESID 219 (R): CB 32.440 32.440 33.886 -1.446 RESID 219 (R): H 9.024 9.024 9.006 0.018 RESID 220 (V): N 119.200 119.200 120.952 -1.752 RESID 220 (V): HA 4.502 4.502 4.725 -0.223 RESID 220 (V): CA 57.918 57.918 60.274 -2.356 RESID 220 (V): H 8.156 8.156 8.710 -0.554 RESID 221 (A): N 130.527 130.527 129.304 1.223 RESID 221 (A): HA 5.161 5.161 5.129 0.032 RESID 221 (A): CA 47.750 47.750 50.897 -3.147 RESID 221 (A): CB 19.901 19.901 21.035 -1.135 RESID 221 (A): H 9.078 9.078 9.142 -0.064 RESID 222 (F): N 121.051 121.051 118.265 2.786 RESID 222 (F): HA 5.479 5.479 4.947 0.532 RESID 222 (F): CA 53.880 53.880 56.026 -2.146 RESID 222 (F): CB 40.178 40.178 38.255 1.923 RESID 222 (F): H 8.490 8.490 8.754 -0.264 RESID 223 (S): N 114.321 114.321 120.496 -6.175 RESID 223 (S): HA 4.476 4.476 3.317 1.159 RESID 223 (S): CA 54.827 54.827 58.782 -3.955 RESID 223 (S): CB 61.726 61.726 60.901 0.825 RESID 223 (S): H 10.068 10.068 7.617 2.451 RESID 224 (N): N 117.366 117.366 116.745 0.621 RESID 224 (N): HA 4.953 4.953 4.854 0.099 RESID 224 (N): CA 49.240 49.240 52.930 -3.690 RESID 224 (N): H 7.305 7.305 8.510 -1.205 RESID 226 (Q): N 119.965 119.965 121.877 -1.912 RESID 226 (Q): HA 3.862 3.862 3.920 -0.058 RESID 226 (Q): CA 57.061 57.061 58.373 -1.312 RESID 226 (Q): CB 24.752 24.752 28.483 -3.731 RESID 226 (Q): H 8.208 8.208 8.960 -0.752 RESID 227 (S): N 120.310 120.310 114.265 6.045 RESID 227 (S): HA 3.903 3.903 4.142 -0.239 RESID 227 (S): CA 60.013 60.013 61.349 -1.336 RESID 227 (S): CB 60.731 60.731 62.822 -2.091 RESID 227 (S): H 8.440 8.440 8.293 0.147 RESID 228 (Y): N 119.894 119.894 121.571 -1.677 RESID 228 (Y): HA 2.977 2.977 3.804 -0.827 RESID 228 (Y): CA 57.780 57.780 60.060 -2.280 RESID 228 (Y): CB 35.028 35.028 37.573 -2.545 RESID 228 (Y): H 6.301 6.301 7.697 -1.396 RESID 229 (I): N 118.643 118.643 119.141 -0.498 RESID 229 (I): HA 3.204 3.204 3.034 0.170 RESID 229 (I): CA 59.746 59.746 62.428 -2.682 RESID 229 (I): CB 33.988 33.988 36.024 -2.036 RESID 229 (I): H 8.218 8.218 6.995 1.223 RESID 230 (A): N 125.700 125.700 121.316 4.384 RESID 230 (A): HA 3.739 3.739 3.958 -0.219 RESID 230 (A): H 7.749 7.749 7.570 0.179 RESID 231 (A): N 121.943 121.943 118.727 3.216 RESID 231 (A): HA 2.786 2.786 4.499 -1.713 RESID 231 (A): CA 51.540 51.540 53.714 -2.174 RESID 231 (A): CB 15.400 15.400 19.940 -4.540 RESID 231 (A): H 6.989 6.989 7.307 -0.318 RESID 232 (I): N 111.341 111.341 116.052 -4.711 RESID 232 (I): HA 3.501 3.501 4.237 -0.736 RESID 232 (I): CA 59.987 59.987 61.530 -1.543 RESID 232 (I): CB 34.285 34.285 39.288 -5.003 RESID 232 (I): H 7.514 7.514 7.517 -0.003 RESID 233 (S): N 117.067 117.067 115.957 1.110 RESID 233 (S): HA 4.007 4.007 4.376 -0.369 RESID 233 (S): CA 57.955 57.955 60.175 -2.220 RESID 233 (S): CB 60.090 60.090 63.136 -3.046 RESID 233 (S): H 7.786 7.786 7.789 -0.003 RESID 234 (A): N 125.212 125.212 123.379 1.833 RESID 234 (A): HA 4.218 4.218 4.359 -0.141 RESID 234 (A): CA 50.332 50.332 53.027 -2.695 RESID 234 (A): CB 16.181 16.181 19.096 -2.915 RESID 234 (A): H 7.058 7.058 8.185 -1.127 RESID 235 (R): N 115.145 115.145 113.944 1.201 RESID 235 (R): HA 3.657 3.657 3.912 -0.255 RESID 235 (R): CA 57.898 57.898 57.296 0.602 RESID 235 (R): CB 26.803 26.803 27.260 -0.457 RESID 235 (R): H 7.294 7.294 8.654 -1.360 RESID 236 (F): N 117.855 117.855 115.542 2.313 RESID 236 (F): HA 5.560 5.560 5.365 0.195 RESID 236 (F): CA 53.134 53.134 56.870 -3.736 RESID 236 (F): CB 38.926 38.926 43.706 -4.780 RESID 236 (F): H 8.324 8.324 7.612 0.712 RESID 237 (V): N 121.353 121.353 120.175 1.178 RESID 237 (V): HA 4.219 4.219 4.524 -0.305 RESID 237 (V): CA 57.420 57.420 60.510 -3.090 RESID 237 (V): CB 32.989 32.989 36.058 -3.069 RESID 237 (V): H 8.651 8.651 8.326 0.325 RESID 238 (Q): N 127.520 127.520 122.565 4.955 RESID 238 (Q): HA 4.313 4.313 4.380 -0.067 RESID 238 (Q): CA 51.860 51.860 55.561 -3.701 RESID 238 (Q): CB 25.171 25.171 29.961 -4.790 RESID 238 (Q): H 8.521 8.521 8.444 0.077 RESID 239 (L): N 129.257 129.257 124.474 4.783 RESID 239 (L): HA 4.196 4.196 4.778 -0.582 RESID 239 (L): CA 51.580 51.580 54.205 -2.625 RESID 239 (L): CB 39.241 39.241 45.119 -5.878 RESID 239 (L): H 8.990 8.990 8.625 0.365 RESID 240 (Q): N 123.621 123.621 117.931 5.690 RESID 240 (Q): HA 5.048 5.048 4.609 0.439 RESID 240 (Q): CA 51.548 51.548 55.475 -3.927 RESID 240 (Q): CB 27.620 27.620 29.242 -1.622 RESID 240 (Q): H 7.821 7.821 8.464 -0.643 RESID 241 (H): N 125.123 125.123 119.753 5.370 RESID 241 (H): HA 4.385 4.385 4.852 -0.467 RESID 241 (H): CA 53.950 53.950 54.682 -0.732 RESID 241 (H): CB 29.706 29.706 32.570 -2.864 RESID 241 (H): H 8.327 8.327 7.851 0.476 RESID 244 (I): N 122.800 122.800 118.988 3.812 RESID 244 (I): HA 3.813 3.813 4.291 -0.478 RESID 244 (I): CA 58.200 58.200 60.700 -2.500 RESID 244 (I): CB 35.039 35.039 40.864 -5.825 RESID 244 (I): H 8.075 8.075 7.347 0.728 RESID 245 (D): N 129.002 129.002 123.062 5.940 RESID 245 (D): HA 5.132 5.132 4.794 0.338 RESID 245 (D): CA 50.628 50.628 55.157 -4.529 RESID 245 (D): CB 38.310 38.310 43.064 -4.754 RESID 245 (D): H 8.231 8.231 8.967 -0.736 RESID 246 (K): N 125.106 125.106 117.622 7.484 RESID 246 (K): HA 4.475 4.475 4.341 0.134 RESID 246 (K): CA 51.812 51.812 56.623 -4.811 RESID 246 (K): CB 33.996 33.996 34.706 -0.710 RESID 246 (K): H 8.498 8.498 8.122 0.376 RESID 247 (R): N 128.309 128.309 118.499 9.810 RESID 247 (R): HA 4.716 4.716 4.647 0.069 RESID 247 (R): CA 53.080 53.080 55.716 -2.636 RESID 247 (R): CB 28.187 28.187 32.075 -3.888 RESID 247 (R): H 8.446 8.446 7.563 0.883 RESID 248 (V): N 121.880 121.880 117.178 4.702 RESID 248 (V): HA 4.810 4.810 4.515 0.295 RESID 248 (V): CA 56.320 56.320 59.933 -3.613 RESID 248 (V): CB 30.494 30.494 35.191 -4.697 RESID 248 (V): H 9.013 9.013 8.361 0.652 RESID 249 (E): N 122.036 122.036 123.441 -1.405 RESID 249 (E): HA 4.421 4.421 4.517 -0.096 RESID 249 (E): CA 51.500 51.500 55.937 -4.437 RESID 249 (E): CB 29.500 29.500 31.372 -1.872 RESID 249 (E): H 8.071 8.071 8.187 -0.116 RESID 250 (V): N 124.823 124.823 124.875 -0.052 RESID 250 (V): HA 5.013 5.013 5.019 -0.006 RESID 250 (V): CA 57.420 57.420 61.598 -4.178 RESID 250 (V): CB 31.083 31.083 34.115 -3.033 RESID 250 (V): H 8.864 8.864 8.378 0.486 RESID 251 (K): N 124.108 124.108 125.063 -0.955 RESID 251 (K): HA 4.856 4.856 4.957 -0.101 RESID 251 (K): CA 50.475 50.475 53.433 -2.958 RESID 251 (K): CB 31.807 31.807 34.994 -3.187 RESID 251 (K): H 8.793 8.793 8.765 0.028 RESID 253 (Y): N 125.100 125.100 124.546 0.554 RESID 253 (Y): HA 4.292 4.292 4.434 -0.142 RESID 253 (Y): CA 56.520 56.520 59.648 -3.128 RESID 253 (Y): CB 36.872 36.872 40.289 -3.417 RESID 253 (Y): H 8.458 8.458 8.107 0.351 N HA C CA CB H RESID 58 (E): 0.799 ----- ----- ----- ----- -0.346 RESID 59 (R): 6.134 ----- ----- ----- ----- 0.506 RESID 60 (V): 3.114 -0.159 ----- -3.975 -3.006 -0.089 RESID 61 (E): 2.350 -0.639 ----- -2.393 -2.703 -0.286 RESID 62 (R): 3.784 -0.152 ----- -2.784 -2.683 1.242 RESID 63 (Y): 5.525 1.241 ----- -5.698 2.446 0.630 RESID 64 (S): -4.433 ----- ----- ----- ----- -0.287 RESID 65 (R): 0.395 -0.313 ----- -0.599 ----- -0.171 RESID 66 (K): -0.672 0.950 ----- -5.552 ----- 0.790 RESID 67 (V): 1.221 -0.639 ----- -3.035 -1.668 0.391 RESID 68 (F): -0.838 ----- ----- ----- -4.902 -1.161 RESID 69 (V): 12.757 -0.161 ----- -2.376 -4.745 -0.059 RESID 70 (G): 2.976 ----- ----- -4.260 ----- 0.423 RESID 71 (G): 0.410 ----- ----- -1.571 ----- -0.191 RESID 72 (L): -2.525 -0.414 ----- -3.291 -3.039 1.123 RESID 74 (P): ----- -0.101 ----- -2.262 ----- ----- RESID 75 (D): -1.760 -0.483 ----- -5.774 -4.497 -0.397 RESID 76 (I): 0.157 0.408 ----- -4.577 ----- -1.008 RESID 77 (D): 0.020 0.310 ----- -5.630 -3.430 -0.618 RESID 78 (E): 5.169 -0.747 ----- -0.551 -1.758 0.558 RESID 79 (D): 1.140 -0.180 ----- ----- ----- 0.392 RESID 80 (E): 4.646 0.009 ----- -3.822 -1.657 0.004 RESID 81 (I): 2.714 -0.605 ----- 0.284 -2.486 0.803 RESID 82 (T): 1.418 -0.504 ----- -0.497 -3.235 0.657 RESID 83 (A): 0.485 -0.585 ----- -1.068 -4.519 0.723 RESID 84 (S): -3.156 -0.175 ----- -3.290 -3.261 -0.153 RESID 85 (F): -3.916 0.420 ----- -1.660 ----- -0.292 RESID 86 (R): 0.627 ----- ----- ----- ----- -0.490 RESID 87 (R): -0.830 ----- ----- ----- ----- -0.177 RESID 88 (F): -0.003 -0.088 ----- -1.684 -4.819 -0.372 RESID 89 (G): 5.408 ----- ----- ----- ----- -0.683 RESID 90 (P): ----- -0.175 ----- -2.707 -2.903 ----- RESID 91 (L): 3.875 0.966 ----- -0.861 -3.398 0.325 RESID 92 (I): -2.698 -0.210 ----- -2.405 -2.289 -0.702 RESID 93 (V): 4.339 0.114 ----- ----- ----- 0.439 RESID 94 (D): 4.125 -0.020 ----- ----- -1.125 0.631 RESID 95 (W): -3.861 -0.426 ----- ----- ----- -0.368 RESID 98 (K): 1.527 ----- ----- ----- ----- 0.049 RESID 100 (E): -1.132 ----- ----- ----- ----- 0.027 RESID 105 (F): -1.549 ----- ----- ----- ----- -1.387 RESID 108 (K): 1.591 ----- ----- ----- ----- 0.789 RESID 109 (G): -2.211 ----- ----- -2.124 ----- -1.514 RESID 110 (Y): -2.941 0.797 ----- -5.288 -1.127 -0.798 RESID 111 (A): -1.934 -0.428 ----- -4.152 -2.900 0.426 RESID 112 (F): -1.919 ----- ----- ----- ----- 0.628 RESID 113 (L): 4.787 -0.758 ----- -5.395 -7.685 0.066 RESID 114 (L): 11.458 -0.702 ----- -3.554 -7.597 -0.015 RESID 115 (F): 6.690 ----- ----- ----- ----- 0.188 RESID 116 (Q): 0.328 -0.239 ----- ----- ----- -0.539 RESID 117 (D): 1.775 0.083 ----- ----- ----- 0.884 RESID 118 (E): 4.920 -0.540 ----- ----- ----- 0.260 RESID 119 (S): 0.900 ----- ----- ----- ----- 0.023 RESID 120 (S): 3.297 -0.134 ----- -1.014 -1.716 0.024 RESID 121 (V): -1.931 -1.059 ----- -3.429 -3.950 -0.043 RESID 122 (Q): -1.246 -0.322 ----- ----- ----- -0.691 RESID 123 (A): -1.124 -0.045 ----- ----- ----- -0.319 RESID 124 (L): 2.287 -1.488 ----- -2.996 -3.743 -0.193 RESID 125 (I): 5.280 -0.384 ----- -0.814 ----- 0.333 RESID 126 (D): 0.276 -0.278 ----- -1.094 -4.111 0.496 RESID 127 (A): 0.113 -0.031 ----- -2.832 -0.708 -0.073 RESID 128 (C): 1.813 -0.644 ----- 2.667 -3.530 0.211 RESID 129 (I): 0.602 0.029 ----- -5.054 -1.671 0.798 RESID 130 (E): 4.524 0.534 ----- -2.954 -4.678 0.035 RESID 131 (E): 7.660 -0.106 ----- -1.581 -2.232 0.459 RESID 133 (G): 1.057 ----- ----- -2.357 ----- 0.526 RESID 134 (K): 5.145 -0.038 ----- -3.137 -0.510 0.557 RESID 135 (L): 3.044 ----- ----- ----- ----- 0.281 RESID 136 (Y): -0.894 0.485 ----- -2.954 -1.713 0.049 RESID 137 (L): 0.968 0.185 ----- -2.646 -0.530 -0.325 RESID 138 (C): -2.451 0.566 ----- -0.957 -0.470 -0.484 RESID 139 (V): 0.458 0.130 ----- -5.454 0.371 1.131 RESID 140 (S): -0.553 0.834 ----- -5.559 0.479 0.187 RESID 141 (S): 3.661 ----- ----- ----- ----- 1.014 RESID 142 (P): ----- -0.531 ----- -0.371 -2.464 ----- RESID 143 (T): -8.436 ----- ----- ----- ----- -0.627 RESID 144 (I): 9.523 -0.446 ----- -1.321 -5.152 0.218 RESID 145 (K): 3.099 -0.146 ----- -4.417 -5.332 0.166 RESID 146 (D): 3.555 -0.559 ----- -3.443 -3.237 -0.234 RESID 147 (K): 4.699 ----- ----- ----- ----- 0.547 RESID 149 (V): 4.860 0.292 ----- ----- -3.823 0.896 RESID 150 (Q): -3.193 ----- ----- ----- -3.003 -0.278 RESID 151 (I): 0.690 ----- ----- ----- -7.409 -0.286 RESID 152 (R): 2.685 0.156 ----- -4.328 -2.292 1.003 RESID 153 (P): ----- -0.696 ----- -3.005 -3.070 ----- RESID 154 (W): 6.874 0.162 ----- -3.324 -4.499 2.565 RESID 155 (N): 7.533 -0.186 ----- -1.131 -2.958 1.002 RESID 156 (L): 0.253 -0.362 ----- -1.085 -2.240 -0.268 RESID 157 (S): -1.104 -0.078 ----- -3.973 -3.037 0.785 RESID 158 (D): -1.282 0.171 ----- -3.097 -3.192 0.330 RESID 159 (S): -1.565 -0.183 ----- -4.186 -2.993 -0.049 RESID 160 (D): -0.588 0.252 ----- -2.014 -0.061 -0.209 RESID 161 (F): -1.025 -0.312 ----- ----- -0.587 0.233 RESID 162 (V): 4.807 -0.184 ----- -2.750 -4.680 -0.353 RESID 163 (M): 4.828 -0.868 ----- -1.079 -1.139 -1.470 RESID 164 (D): -2.962 0.230 ----- ----- -2.408 -0.586 RESID 166 (S): 1.458 -0.396 ----- -1.624 -3.677 -0.039 RESID 167 (Q): 0.850 -0.200 ----- ----- -4.327 -0.758 RESID 168 (P): ----- -0.188 ----- -3.949 -3.248 ----- RESID 169 (L): 3.398 -0.661 ----- -2.366 -5.017 0.148 RESID 170 (D): 1.916 ----- ----- ----- ----- 0.115 RESID 171 (P): ----- -0.262 ----- -2.346 -2.740 ----- RESID 172 (R): -0.500 -0.354 ----- -1.586 -3.458 -0.749 RESID 173 (K): 0.301 -1.234 ----- -1.745 -2.492 -0.483 RESID 174 (T): 0.395 1.009 ----- -3.912 -4.274 -0.366 RESID 175 (I): -1.516 0.607 ----- -3.706 -5.904 0.508 RESID 176 (F): -0.923 -0.374 ----- -1.991 -4.090 -0.083 RESID 177 (V): 1.279 0.019 ----- -3.771 -4.713 -0.057 RESID 178 (G): 1.525 ----- ----- -1.459 ----- 0.690 RESID 179 (G): 2.728 ----- ----- -2.005 ----- 0.062 RESID 180 (V): 3.240 -0.967 ----- -2.118 -1.863 -0.532 RESID 181 (P): ----- -0.270 ----- -2.856 ----- ----- RESID 182 (R): 4.293 ----- ----- ----- ----- 0.825 RESID 183 (P): ----- 0.300 ----- -2.491 -2.825 ----- RESID 184 (L): 1.231 -1.138 ----- -0.548 -4.187 -0.222 RESID 185 (R): 2.576 -0.018 ----- ----- ----- -0.432 RESID 186 (A): 4.550 -0.068 ----- 1.196 -1.870 0.081 RESID 187 (V): -2.222 -0.570 ----- -5.173 -3.923 0.511 RESID 188 (E): 2.704 -0.258 ----- -3.616 -1.998 -2.143 RESID 189 (L): -0.602 -0.339 ----- -2.777 -3.128 -0.422 RESID 190 (A): -1.514 -0.549 ----- -2.278 -3.331 0.705 RESID 191 (M): -0.649 -0.413 ----- -2.000 -3.417 0.483 RESID 192 (I): 2.908 -0.470 ----- -2.176 -1.779 -0.298 RESID 193 (M): -1.779 0.115 ----- -2.498 -2.051 -0.012 RESID 194 (D): 3.960 -0.245 ----- -0.983 -1.352 0.954 RESID 195 (R): -0.056 -0.210 ----- -2.514 -3.007 0.335 RESID 196 (L): 1.732 -0.368 ----- -1.785 -2.022 -0.384 RESID 197 (Y): -0.424 0.147 ----- -3.008 -2.142 0.517 RESID 198 (G): 3.937 ----- ----- -4.037 ----- 0.145 RESID 199 (G): -5.689 ----- ----- -0.774 ----- -0.833 RESID 200 (V): 4.599 0.038 ----- -1.847 -3.436 0.501 RESID 201 (C): -7.945 0.303 ----- -4.099 -3.446 0.363 RESID 202 (Y): 9.044 0.577 ----- -2.432 -1.861 -0.060 RESID 203 (A): 1.994 -0.063 ----- -2.378 -1.993 0.839 RESID 204 (G): 1.600 ----- ----- -4.007 ----- 0.443 RESID 205 (I): 7.489 ----- ----- ----- -4.753 0.561 RESID 206 (D): 6.779 -0.336 ----- -2.043 -4.888 0.217 RESID 207 (T): -0.935 -0.069 ----- ----- -2.937 -0.032 RESID 208 (D): 1.662 -0.355 ----- -1.361 -3.337 -0.022 RESID 210 (E): -0.365 0.015 ----- -2.972 -2.821 -0.575 RESID 211 (L): 8.925 -0.516 ----- -2.546 ----- 2.060 RESID 212 (K): 1.252 -0.059 ----- -3.866 ----- -0.464 RESID 213 (Y): -0.158 ----- ----- ----- ----- -0.269 RESID 215 (K): -2.930 -0.189 ----- -3.230 ----- 0.157 RESID 216 (G): 1.952 ----- ----- -2.269 ----- -0.325 RESID 217 (A): 1.836 -0.038 ----- ----- ----- 0.050 RESID 218 (G): 1.541 ----- ----- -2.985 ----- 0.078 RESID 219 (R): 1.682 0.360 ----- -3.177 -1.446 0.018 RESID 220 (V): -1.752 -0.223 ----- -2.356 ----- -0.554 RESID 221 (A): 1.223 0.032 ----- -3.147 -1.135 -0.064 RESID 222 (F): 2.786 0.532 ----- -2.146 1.923 -0.264 RESID 223 (S): -6.175 1.159 ----- -3.955 0.825 2.451 RESID 224 (N): 0.621 0.099 ----- -3.690 ----- -1.205 RESID 226 (Q): -1.912 -0.058 ----- -1.312 -3.731 -0.752 RESID 227 (S): 6.045 -0.239 ----- -1.336 -2.091 0.147 RESID 228 (Y): -1.677 -0.827 ----- -2.280 -2.545 -1.396 RESID 229 (I): -0.498 0.170 ----- -2.682 -2.036 1.223 RESID 230 (A): 4.384 -0.219 ----- ----- ----- 0.179 RESID 231 (A): 3.216 -1.713 ----- -2.174 -4.540 -0.318 RESID 232 (I): -4.711 -0.736 ----- -1.543 -5.003 -0.003 RESID 233 (S): 1.110 -0.369 ----- -2.220 -3.046 -0.003 RESID 234 (A): 1.833 -0.141 ----- -2.695 -2.915 -1.127 RESID 235 (R): 1.201 -0.255 ----- 0.602 -0.457 -1.360 RESID 236 (F): 2.313 0.195 ----- -3.736 -4.780 0.712 RESID 237 (V): 1.178 -0.305 ----- -3.090 -3.069 0.325 RESID 238 (Q): 4.955 -0.067 ----- -3.701 -4.790 0.077 RESID 239 (L): 4.783 -0.582 ----- -2.625 -5.878 0.365 RESID 240 (Q): 5.690 0.439 ----- -3.927 -1.622 -0.643 RESID 241 (H): 5.370 -0.467 ----- -0.732 -2.864 0.476 RESID 244 (I): 3.812 -0.478 ----- -2.500 -5.825 0.728 RESID 245 (D): 5.940 0.338 ----- -4.529 -4.754 -0.736 RESID 246 (K): 7.484 0.134 ----- -4.811 -0.710 0.376 RESID 247 (R): 9.810 0.069 ----- -2.636 -3.888 0.883 RESID 248 (V): 4.702 0.295 ----- -3.613 -4.697 0.652 RESID 249 (E): -1.405 -0.096 ----- -4.437 -1.872 -0.116 RESID 250 (V): -0.052 -0.006 ----- -4.178 -3.033 0.486 RESID 251 (K): -0.955 -0.101 ----- -2.958 -3.187 0.028 RESID 253 (Y): 0.554 -0.142 ----- -3.128 -3.417 0.351 DATA CS_STAT_INFO N RMS: 3.778 ppm Count: 169 Average Difference: -1.559 +/- 3.452 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 164 Average Difference: 0.128 +/- 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: 3.055 ppm Count: 136 Average Difference: 2.690 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 3.418 ppm Count: 124 Average Difference: 2.967 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 169 Average Difference: -0.065 +/- 0.669 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.639 -4.280 RESID 58 (E): N 121.271 121.271 120.129 1.142 RESID 58 (E): H 8.290 8.290 8.662 -0.372 RESID 59 (R): N 123.406 123.406 117.889 5.517 RESID 59 (R): H 8.218 8.218 7.487 0.732 RESID 60 (V): N 124.100 124.100 119.802 4.298 RESID 60 (V): HA 3.993 3.993 4.138 -0.145 RESID 60 (V): CA 58.790 58.790 61.975 -3.185 RESID 60 (V): CB 29.699 29.699 33.325 -3.626 RESID 60 (V): H 8.076 8.076 8.271 -0.195 RESID 61 (E): N 125.900 125.900 123.425 2.475 RESID 61 (E): HA 4.107 4.107 4.642 -0.535 RESID 61 (E): CA 53.580 53.580 56.573 -2.993 RESID 61 (E): CB 27.290 27.290 30.155 -2.865 RESID 61 (E): H 8.305 8.305 8.722 -0.417 RESID 62 (R): N 123.400 123.400 116.932 6.468 RESID 62 (R): HA 4.225 4.225 4.645 -0.420 RESID 62 (R): CA 52.600 52.600 56.038 -3.438 RESID 62 (R): CB 30.054 30.054 31.377 -1.323 RESID 62 (R): H 8.794 8.794 7.850 0.944 RESID 63 (Y): N 120.324 120.324 120.042 0.282 RESID 63 (Y): HA 5.524 5.524 5.220 0.304 RESID 63 (Y): CA 53.450 53.450 56.577 -3.127 RESID 63 (Y): CB 39.989 39.989 40.165 -0.176 RESID 63 (Y): H 8.714 8.714 7.813 0.901 RESID 64 (S): N 111.734 111.734 115.435 -3.701 RESID 64 (S): H 8.518 8.518 8.858 -0.340 RESID 65 (R): N 126.831 126.831 126.424 0.407 RESID 65 (R): HA 4.075 4.075 4.282 -0.207 RESID 65 (R): CA 55.910 55.910 57.331 -1.421 RESID 65 (R): H 8.835 8.835 8.881 -0.046 RESID 66 (K): N 121.273 121.273 120.367 0.906 RESID 66 (K): HA 5.162 5.162 4.504 0.658 RESID 66 (K): CA 51.730 51.730 56.024 -4.294 RESID 66 (K): H 8.170 8.170 7.199 0.971 RESID 67 (V): N 127.500 127.500 124.969 2.531 RESID 67 (V): HA 4.258 4.258 4.787 -0.529 RESID 67 (V): CA 58.100 58.100 61.509 -3.409 RESID 67 (V): CB 33.200 33.200 33.062 0.138 RESID 67 (V): H 9.276 9.276 8.864 0.412 RESID 68 (F): N 128.235 128.235 130.023 -1.788 RESID 68 (F): CB 37.065 37.065 41.507 -4.442 RESID 68 (F): H 7.362 7.362 8.507 -1.145 RESID 69 (V): N 127.600 127.600 123.686 3.914 RESID 69 (V): HA 5.073 5.073 5.021 0.052 RESID 69 (V): CA 55.842 55.842 60.130 -4.287 RESID 69 (V): CB 30.605 30.605 35.217 -4.612 RESID 69 (V): H 8.008 8.008 7.768 0.240 RESID 70 (G): N 110.749 110.749 112.878 -2.129 RESID 70 (G): CA 41.222 41.222 45.335 -4.113 RESID 70 (G): H 8.728 8.728 8.068 0.660 RESID 71 (G): N 109.222 109.222 109.332 -0.110 RESID 71 (G): CA 42.774 42.774 44.527 -1.753 RESID 71 (G): H 7.905 7.905 7.832 0.073 RESID 72 (L): N 119.900 119.900 121.531 -1.631 RESID 72 (L): HA 3.945 3.945 4.253 -0.308 RESID 72 (L): CA 50.380 50.380 51.871 -1.491 RESID 72 (L): CB 37.845 37.845 42.471 -4.626 RESID 72 (L): H 8.340 8.340 7.495 0.845 RESID 74 (P): HA 4.199 4.199 4.149 0.050 RESID 74 (P): CA 60.806 60.806 63.909 -3.103 RESID 75 (D): N 115.230 115.230 118.795 -3.565 RESID 75 (D): HA 3.923 3.923 3.446 0.477 RESID 75 (D): CA 49.240 49.240 52.751 -3.511 RESID 75 (D): CB 35.792 35.792 42.524 -6.732 RESID 75 (D): H 8.196 8.196 7.717 0.479 RESID 76 (I): N 119.108 119.108 121.722 -2.614 RESID 76 (I): HA 4.485 4.485 4.422 0.063 RESID 76 (I): CA 57.170 57.170 59.950 -2.780 RESID 76 (I): H 6.844 6.844 8.030 -1.186 RESID 77 (D): N 125.800 125.800 125.629 0.171 RESID 77 (D): HA 4.815 4.815 5.129 -0.314 RESID 77 (D): CA 48.730 48.730 52.750 -4.020 RESID 77 (D): CB 39.543 39.543 43.887 -4.344 RESID 77 (D): H 8.060 8.060 8.389 -0.329 RESID 78 (E): N 118.813 118.813 120.763 -1.950 RESID 78 (E): HA 3.763 3.763 4.139 -0.376 RESID 78 (E): CA 57.470 57.470 59.978 -2.508 RESID 78 (E): CB 27.327 27.327 29.733 -2.406 RESID 78 (E): H 8.575 8.575 9.025 -0.450 RESID 79 (D): N 122.700 122.700 117.970 4.730 RESID 79 (D): HA 4.342 4.342 4.546 -0.204 RESID 79 (D): H 8.460 8.460 8.091 0.369 RESID 80 (E): N 123.900 123.900 120.775 3.125 RESID 80 (E): HA 4.151 4.151 4.238 -0.087 RESID 80 (E): CA 55.570 55.570 58.764 -3.194 RESID 80 (E): CB 26.852 26.852 29.710 -2.858 RESID 80 (E): H 8.473 8.473 8.109 0.364 RESID 81 (I): N 123.203 123.203 119.368 3.835 RESID 81 (I): HA 3.524 3.524 3.951 -0.427 RESID 81 (I): CA 63.642 63.642 63.817 -0.175 RESID 81 (I): CB 34.980 34.980 37.593 -2.613 RESID 81 (I): H 8.761 8.761 7.916 0.845 RESID 82 (T): N 116.713 116.713 116.245 0.468 RESID 82 (T): HA 3.575 3.575 4.293 -0.718 RESID 82 (T): CA 65.120 65.120 65.944 -0.824 RESID 82 (T): CB 65.487 65.487 68.664 -3.177 RESID 82 (T): H 8.356 8.356 7.734 0.622 RESID 83 (A): N 122.171 122.171 121.331 0.840 RESID 83 (A): HA 3.923 3.923 4.481 -0.558 RESID 83 (A): CA 52.224 52.224 52.956 -0.732 RESID 83 (A): CB 15.333 15.333 19.425 -4.092 RESID 83 (A): H 8.202 8.202 7.389 0.813 RESID 84 (S): N 113.950 113.950 114.475 -0.525 RESID 84 (S): HA 4.127 4.127 4.258 -0.131 RESID 84 (S): CA 58.935 58.935 61.632 -2.697 RESID 84 (S): CB 60.477 60.477 63.630 -3.153 RESID 84 (S): H 7.748 7.748 7.758 -0.010 RESID 85 (F): N 115.524 115.524 119.571 -4.047 RESID 85 (F): HA 4.812 4.812 4.389 0.423 RESID 85 (F): CA 56.301 56.301 59.534 -3.233 RESID 85 (F): H 7.443 7.443 7.401 0.042 RESID 86 (R): N 122.590 122.590 123.732 -1.142 RESID 86 (R): H 8.087 8.087 8.713 -0.626 RESID 87 (R): N 118.400 118.400 118.113 0.287 RESID 87 (R): H 7.807 7.807 8.601 -0.794 RESID 88 (F): N 119.507 119.507 118.835 0.672 RESID 88 (F): HA 4.457 4.457 4.768 -0.311 RESID 88 (F): CA 56.130 56.130 56.676 -0.546 RESID 88 (F): CB 35.540 35.540 41.153 -5.613 RESID 88 (F): H 7.627 7.627 8.029 -0.402 RESID 89 (G): N 111.571 111.571 113.777 -2.206 RESID 89 (G): H 7.645 7.645 8.472 -0.827 RESID 90 (P): HA 4.228 4.228 4.279 -0.051 RESID 90 (P): CA 60.609 60.609 64.060 -3.451 RESID 90 (P): CB 28.992 28.992 31.802 -2.810 RESID 91 (L): N 121.878 121.878 116.306 5.572 RESID 91 (L): HA 4.968 4.968 4.191 0.777 RESID 91 (L): CA 52.490 52.490 53.342 -0.852 RESID 91 (L): CB 40.648 40.648 45.472 -4.824 RESID 91 (L): H 7.992 7.992 7.773 0.219 RESID 92 (I): N 116.400 116.400 120.503 -4.103 RESID 92 (I): HA 4.288 4.288 4.338 -0.050 RESID 92 (I): CA 56.923 56.923 60.032 -3.109 RESID 92 (I): CB 38.873 38.873 39.719 -0.846 RESID 92 (I): H 7.601 7.601 8.446 -0.845 RESID 93 (V): N 123.826 123.826 119.980 3.846 RESID 93 (V): HA 4.626 4.626 4.777 -0.151 RESID 93 (V): H 8.412 8.412 7.869 0.543 RESID 94 (D): N 126.401 126.401 122.943 3.458 RESID 94 (D): HA 4.635 4.635 4.519 0.116 RESID 94 (D): CB 43.133 43.133 44.127 -0.994 RESID 94 (D): H 9.072 9.072 8.317 0.755 RESID 95 (W): N 118.737 118.737 123.228 -4.491 RESID 95 (W): HA 4.782 4.782 5.122 -0.340 RESID 95 (W): H 7.724 7.724 8.008 -0.284 RESID 98 (K): N 124.200 124.200 121.672 2.528 RESID 98 (K): H 7.734 7.734 7.767 -0.033 RESID 100 (E): N 117.500 117.500 121.287 -3.787 RESID 100 (E): H 8.040 8.040 8.508 -0.468 RESID 105 (F): N 118.793 118.793 121.457 -2.664 RESID 105 (F): H 7.483 7.483 6.771 0.712 RESID 108 (K): N 117.810 117.810 114.901 2.909 RESID 108 (K): H 8.146 8.146 7.901 0.245 RESID 109 (G): N 106.220 106.220 108.752 -2.532 RESID 109 (G): CA 43.230 43.230 44.645 -1.415 RESID 109 (G): H 7.186 7.186 7.544 -0.358 RESID 110 (Y): N 115.198 115.198 115.515 -0.317 RESID 110 (Y): HA 5.310 5.310 3.822 1.488 RESID 110 (Y): CA 51.670 51.670 58.796 -7.126 RESID 110 (Y): CB 38.773 38.773 37.049 1.724 RESID 110 (Y): H 6.865 6.865 8.302 -1.437 RESID 111 (A): N 120.226 120.226 120.525 -0.299 RESID 111 (A): HA 4.269 4.269 4.609 -0.340 RESID 111 (A): CA 47.309 47.309 51.930 -4.621 RESID 111 (A): CB 19.454 19.454 22.506 -3.053 RESID 111 (A): H 8.583 8.583 8.114 0.469 RESID 112 (F): N 114.600 114.600 116.775 -2.175 RESID 112 (F): H 9.000 9.000 8.826 0.174 RESID 113 (L): N 121.652 121.652 119.344 2.308 RESID 113 (L): HA 4.274 4.274 5.397 -1.123 RESID 113 (L): CA 49.340 49.340 53.476 -4.136 RESID 113 (L): CB 37.780 37.780 46.969 -9.190 RESID 113 (L): H 9.131 9.131 8.456 0.675 RESID 114 (L): N 124.996 124.996 115.769 9.227 RESID 114 (L): HA 4.768 4.768 5.622 -0.854 RESID 114 (L): CA 50.230 50.230 53.456 -3.226 RESID 114 (L): CB 37.780 37.780 45.300 -7.520 RESID 114 (L): H 8.770 8.770 8.551 0.219 RESID 115 (F): N 125.100 125.100 119.990 5.110 RESID 115 (F): H 8.474 8.474 7.959 0.515 RESID 116 (Q): N 122.313 122.313 120.101 2.212 RESID 116 (Q): HA 3.894 3.894 4.006 -0.112 RESID 116 (Q): H 8.074 8.074 8.302 -0.228 RESID 117 (D): N 117.800 117.800 114.415 3.385 RESID 117 (D): HA 4.948 4.948 4.805 0.143 RESID 117 (D): H 8.815 8.815 7.931 0.884 RESID 118 (E): N 126.573 126.573 121.321 5.252 RESID 118 (E): HA 3.708 3.708 4.331 -0.623 RESID 118 (E): H 9.228 9.228 8.990 0.238 RESID 119 (S): N 116.603 116.603 115.906 0.697 RESID 119 (S): H 8.842 8.842 9.002 -0.160 RESID 120 (S): N 120.418 120.418 117.849 2.569 RESID 120 (S): HA 4.055 4.055 4.216 -0.161 RESID 120 (S): CA 58.870 58.870 60.702 -1.832 RESID 120 (S): CB 60.604 60.604 62.848 -2.244 RESID 120 (S): H 7.585 7.585 7.531 0.054 RESID 121 (V): N 120.811 120.811 122.826 -2.015 RESID 121 (V): HA 2.784 2.784 3.711 -0.927 RESID 121 (V): CA 63.281 63.281 66.754 -3.474 RESID 121 (V): CB 27.795 27.795 31.646 -3.851 RESID 121 (V): H 7.278 7.278 7.185 0.093 RESID 122 (Q): N 117.760 117.760 118.542 -0.782 RESID 122 (Q): HA 3.598 3.598 4.101 -0.503 RESID 122 (Q): H 7.085 7.085 7.828 -0.743 RESID 123 (A): N 120.859 120.859 122.448 -1.589 RESID 123 (A): HA 4.038 4.038 4.088 -0.050 RESID 123 (A): H 7.189 7.189 7.567 -0.378 RESID 124 (L): N 121.200 121.200 118.751 2.449 RESID 124 (L): HA 2.632 2.632 4.133 -1.501 RESID 124 (L): CA 54.190 54.190 56.949 -2.759 RESID 124 (L): CB 37.795 37.795 41.809 -4.014 RESID 124 (L): H 7.422 7.422 7.656 -0.234 RESID 125 (I): N 121.069 121.069 117.864 3.205 RESID 125 (I): HA 3.353 3.353 3.605 -0.252 RESID 125 (I): CA 62.708 62.708 64.947 -2.239 RESID 125 (I): H 7.998 7.998 7.431 0.567 RESID 126 (D): N 119.629 119.629 119.869 -0.240 RESID 126 (D): HA 4.268 4.268 4.524 -0.256 RESID 126 (D): CA 53.740 53.740 55.621 -1.881 RESID 126 (D): CB 37.669 37.669 41.439 -3.770 RESID 126 (D): H 8.093 8.093 7.746 0.347 RESID 127 (A): N 121.521 121.521 120.129 1.392 RESID 127 (A): HA 4.375 4.375 4.237 0.138 RESID 127 (A): CA 49.382 49.382 52.540 -3.158 RESID 127 (A): CB 17.572 17.572 18.319 -0.747 RESID 127 (A): H 7.401 7.401 7.574 -0.173 RESID 128 (C): N 117.604 117.604 116.160 1.444 RESID 128 (C): HA 4.513 4.513 4.957 -0.444 RESID 128 (C): CA 58.740 58.740 57.746 0.994 RESID 128 (C): CB 27.155 27.155 31.326 -4.171 RESID 128 (C): H 7.317 7.317 7.202 0.115 RESID 129 (I): N 121.508 121.508 121.098 0.410 RESID 129 (I): HA 4.278 4.278 4.144 0.134 RESID 129 (I): CA 57.170 57.170 62.819 -5.649 RESID 129 (I): CB 37.118 37.118 38.630 -1.512 RESID 129 (I): H 8.959 8.959 8.226 0.733 RESID 130 (E): N 127.148 127.148 123.338 3.810 RESID 130 (E): HA 5.313 5.313 4.719 0.594 RESID 130 (E): CA 51.701 51.701 55.306 -3.605 RESID 130 (E): CB 28.511 28.511 33.151 -4.640 RESID 130 (E): H 8.393 8.393 8.480 -0.087 RESID 131 (E): N 127.652 127.652 120.729 6.923 RESID 131 (E): HA 4.456 4.456 4.626 -0.170 RESID 131 (E): CA 53.082 53.082 54.997 -1.915 RESID 131 (E): CB 29.669 29.669 32.071 -2.402 RESID 131 (E): H 9.126 9.126 8.347 0.779 RESID 133 (G): N 104.859 104.859 105.363 -0.504 RESID 133 (G): CA 42.577 42.577 44.887 -2.310 RESID 133 (G): H 8.791 8.791 8.035 0.756 RESID 134 (K): N 122.658 122.658 116.131 6.527 RESID 134 (K): HA 4.407 4.407 4.607 -0.200 RESID 134 (K): CA 51.842 51.842 55.180 -3.338 RESID 134 (K): CB 33.345 33.345 33.965 -0.620 RESID 134 (K): H 7.808 7.808 7.198 0.610 RESID 135 (L): N 121.163 121.163 118.813 2.350 RESID 135 (L): H 8.109 8.109 7.927 0.182 RESID 136 (Y): N 117.663 117.663 119.048 -1.385 RESID 136 (Y): HA 5.690 5.690 5.509 0.181 RESID 136 (Y): CA 53.749 53.749 57.079 -3.330 RESID 136 (Y): CB 39.997 39.997 42.342 -2.345 RESID 136 (Y): H 8.893 8.893 8.697 0.196 RESID 137 (L): N 122.600 122.600 120.465 2.135 RESID 137 (L): HA 4.698 4.698 4.698 -0.000 RESID 137 (L): CA 50.890 50.890 53.483 -2.594 RESID 137 (L): CB 43.361 43.361 46.516 -3.155 RESID 137 (L): H 8.672 8.672 8.901 -0.229 RESID 138 (C): N 122.716 122.716 121.929 0.787 RESID 138 (C): HA 4.979 4.979 4.730 0.249 RESID 138 (C): CA 56.767 56.767 59.021 -2.254 RESID 138 (C): CB 25.374 25.374 28.412 -3.038 RESID 138 (C): H 8.351 8.351 9.169 -0.818 RESID 139 (V): N 120.003 120.003 118.503 1.500 RESID 139 (V): HA 4.358 4.358 4.449 -0.091 RESID 139 (V): CA 57.270 57.270 61.315 -4.045 RESID 139 (V): CB 32.351 32.351 33.308 -0.957 RESID 139 (V): H 8.504 8.504 8.211 0.293 RESID 140 (S): N 117.330 117.330 115.635 1.695 RESID 140 (S): HA 5.279 5.279 4.671 0.608 RESID 140 (S): CA 54.327 54.327 58.549 -4.222 RESID 140 (S): CB 62.714 62.714 64.388 -1.674 RESID 140 (S): H 8.230 8.230 7.614 0.616 RESID 141 (S): N 123.696 123.696 117.273 6.423 RESID 141 (S): H 9.237 9.237 7.988 1.249 RESID 142 (P): HA 4.152 4.152 4.394 -0.242 RESID 142 (P): CA 62.677 62.677 65.168 -2.491 RESID 142 (P): CB 29.152 29.152 31.814 -2.662 RESID 143 (T): N 104.358 104.358 105.602 -1.244 RESID 143 (T): H 7.663 7.663 7.772 -0.109 RESID 144 (I): N 125.490 125.490 120.594 4.896 RESID 144 (I): HA 4.176 4.176 4.455 -0.279 RESID 144 (I): CA 57.360 57.360 59.764 -2.404 RESID 144 (I): CB 36.030 36.030 40.922 -4.891 RESID 144 (I): H 7.465 7.465 7.500 -0.035 RESID 145 (K): N 125.943 125.943 122.035 3.908 RESID 145 (K): HA 4.402 4.402 4.307 0.095 RESID 145 (K): CA 51.420 51.420 56.198 -4.778 RESID 145 (K): CB 29.784 29.784 32.825 -3.041 RESID 145 (K): H 8.266 8.266 8.197 0.069 RESID 146 (D): N 123.335 123.335 118.345 4.990 RESID 146 (D): HA 3.794 3.794 4.560 -0.766 RESID 146 (D): CA 52.220 52.220 53.662 -1.442 RESID 146 (D): CB 36.573 36.573 42.475 -5.902 RESID 146 (D): H 8.676 8.676 8.207 0.469 RESID 147 (K): N 123.100 123.100 117.015 6.085 RESID 147 (K): H 8.487 8.487 8.568 -0.081 RESID 149 (V): N 124.600 124.600 119.108 5.492 RESID 149 (V): HA 4.626 4.626 4.423 0.203 RESID 149 (V): CB 29.903 29.903 34.477 -4.574 RESID 149 (V): H 9.108 9.108 8.892 0.216 RESID 150 (Q): N 124.500 124.500 126.708 -2.208 RESID 150 (Q): CB 26.432 26.432 29.457 -3.025 RESID 150 (Q): H 8.518 8.518 8.791 -0.273 RESID 151 (I): N 128.000 128.000 126.832 1.168 RESID 151 (I): CB 34.305 34.305 42.600 -8.295 RESID 151 (I): H 8.402 8.402 8.674 -0.272 RESID 152 (R): N 127.200 127.200 122.534 4.666 RESID 152 (R): HA 5.146 5.146 5.048 0.098 RESID 152 (R): CA 49.680 49.680 53.938 -4.258 RESID 152 (R): CB 29.767 29.767 31.759 -1.992 RESID 152 (R): H 9.351 9.351 8.486 0.865 RESID 153 (P): HA 5.021 5.021 5.851 -0.830 RESID 153 (P): CA 59.003 59.003 62.203 -3.200 RESID 153 (P): CB 30.357 30.357 33.487 -3.131 RESID 154 (W): N 125.145 125.145 119.702 5.443 RESID 154 (W): HA 5.030 5.030 4.767 0.263 RESID 154 (W): CA 53.310 53.310 56.245 -2.935 RESID 154 (W): CB 29.024 29.024 33.638 -4.614 RESID 154 (W): H 10.691 10.691 7.884 2.807 RESID 155 (N): N 129.000 129.000 119.439 9.561 RESID 155 (N): HA 4.451 4.451 4.458 -0.007 RESID 155 (N): CA 49.450 49.450 51.631 -2.181 RESID 155 (N): CB 35.636 35.636 38.305 -2.669 RESID 155 (N): H 8.148 8.148 7.252 0.896 RESID 156 (L): N 124.700 124.700 118.179 6.521 RESID 156 (L): HA 4.121 4.121 4.527 -0.406 RESID 156 (L): CA 54.280 54.280 56.358 -2.078 RESID 156 (L): CB 38.090 38.090 39.689 -1.599 RESID 156 (L): H 8.275 8.275 8.398 -0.123 RESID 157 (S): N 113.315 113.315 112.945 0.370 RESID 157 (S): HA 4.210 4.210 4.514 -0.304 RESID 157 (S): CA 57.310 57.310 59.619 -2.309 RESID 157 (S): CB 60.121 60.121 64.078 -3.957 RESID 157 (S): H 8.505 8.505 7.902 0.603 RESID 158 (D): N 120.177 120.177 119.638 0.539 RESID 158 (D): HA 4.830 4.830 4.874 -0.044 RESID 158 (D): CA 52.414 52.414 54.483 -2.069 RESID 158 (D): CB 37.319 37.319 42.390 -5.071 RESID 158 (D): H 7.715 7.715 7.815 -0.100 RESID 159 (S): N 112.200 112.200 115.541 -3.341 RESID 159 (S): HA 4.420 4.420 4.224 0.196 RESID 159 (S): CA 57.730 57.730 60.973 -3.243 RESID 159 (S): CB 61.028 61.028 63.590 -2.562 RESID 159 (S): H 7.582 7.582 7.686 -0.104 RESID 160 (D): N 119.564 119.564 119.639 -0.075 RESID 160 (D): HA 5.259 5.259 4.594 0.665 RESID 160 (D): CA 51.530 51.530 53.187 -1.657 RESID 160 (D): CB 43.621 43.621 40.820 2.801 RESID 160 (D): H 7.300 7.300 7.742 -0.442 RESID 161 (F): N 121.500 121.500 119.267 2.233 RESID 161 (F): HA 4.569 4.569 4.628 -0.059 RESID 161 (F): CB 38.575 38.575 39.824 -1.249 RESID 161 (F): H 8.699 8.699 7.590 1.109 RESID 162 (V): N 129.301 129.301 120.942 8.359 RESID 162 (V): HA 3.832 3.832 4.316 -0.484 RESID 162 (V): CA 58.855 58.855 61.867 -3.012 RESID 162 (V): CB 28.671 28.671 35.955 -7.284 RESID 162 (V): H 8.020 8.020 8.384 -0.364 RESID 163 (M): N 128.410 128.410 122.456 5.954 RESID 163 (M): HA 3.818 3.818 4.715 -0.897 RESID 163 (M): CA 53.767 53.767 55.392 -1.625 RESID 163 (M): CB 31.896 31.896 34.888 -2.992 RESID 163 (M): H 7.214 7.214 8.855 -1.641 RESID 164 (D): N 116.727 116.727 121.327 -4.600 RESID 164 (D): HA 4.582 4.582 4.343 0.239 RESID 164 (D): CB 38.718 38.718 39.495 -0.777 RESID 164 (D): H 7.721 7.721 7.848 -0.127 RESID 166 (S): N 116.619 116.619 113.708 2.911 RESID 166 (S): HA 4.194 4.194 4.148 0.046 RESID 166 (S): CA 56.808 56.808 60.653 -3.845 RESID 166 (S): CB 60.731 60.731 62.606 -1.875 RESID 166 (S): H 8.310 8.310 8.547 -0.237 RESID 167 (Q): N 121.164 121.164 120.417 0.747 RESID 167 (Q): HA 4.612 4.612 4.922 -0.310 RESID 167 (Q): CB 26.455 26.455 30.760 -4.305 RESID 167 (Q): H 6.936 6.936 8.028 -1.092 RESID 168 (P): HA 4.191 4.191 4.560 -0.369 RESID 168 (P): CA 58.869 58.869 62.561 -3.692 RESID 168 (P): CB 28.862 28.862 32.453 -3.591 RESID 169 (L): N 123.552 123.552 120.872 2.680 RESID 169 (L): HA 3.758 3.758 4.354 -0.596 RESID 169 (L): CA 51.798 51.798 55.082 -3.284 RESID 169 (L): CB 37.603 37.603 41.876 -4.272 RESID 169 (L): H 8.168 8.168 8.163 0.005 RESID 170 (D): N 125.918 125.918 125.649 0.269 RESID 170 (D): H 8.414 8.414 8.537 -0.123 RESID 171 (P): HA 4.082 4.082 4.594 -0.512 RESID 171 (P): CA 62.190 62.190 64.348 -2.158 RESID 171 (P): CB 29.457 29.457 32.315 -2.858 RESID 172 (R): N 114.928 114.928 117.127 -2.199 RESID 172 (R): HA 4.050 4.050 4.500 -0.450 RESID 172 (R): CA 54.401 54.401 55.324 -0.923 RESID 172 (R): CB 26.160 26.160 29.986 -3.826 RESID 172 (R): H 7.914 7.914 8.811 -0.897 RESID 173 (K): N 117.412 117.412 118.536 -1.124 RESID 173 (K): HA 3.282 3.282 4.477 -1.195 RESID 173 (K): CA 52.416 52.416 55.379 -2.963 RESID 173 (K): CB 30.367 30.367 33.686 -3.319 RESID 173 (K): H 7.401 7.401 7.754 -0.353 RESID 174 (T): N 116.695 116.695 116.023 0.672 RESID 174 (T): HA 5.483 5.483 4.447 1.036 RESID 174 (T): CA 58.529 58.529 62.648 -4.119 RESID 174 (T): CB 66.690 66.690 70.724 -4.034 RESID 174 (T): H 6.913 6.913 7.426 -0.513 RESID 175 (I): N 119.419 119.419 121.107 -1.688 RESID 175 (I): HA 5.138 5.138 4.626 0.512 RESID 175 (I): CA 56.590 56.590 60.211 -3.621 RESID 175 (I): CB 36.499 36.499 42.204 -5.705 RESID 175 (I): H 9.448 9.448 8.960 0.488 RESID 176 (F): N 124.147 124.147 124.747 -0.600 RESID 176 (F): HA 4.932 4.932 5.285 -0.353 RESID 176 (F): CA 53.947 53.947 55.763 -1.816 RESID 176 (F): CB 39.305 39.305 43.255 -3.950 RESID 176 (F): H 9.429 9.429 9.415 0.014 RESID 177 (V): N 126.730 126.730 125.064 1.666 RESID 177 (V): HA 4.809 4.809 4.977 -0.168 RESID 177 (V): CA 56.758 56.758 60.238 -3.480 RESID 177 (V): CB 29.783 29.783 35.314 -5.531 RESID 177 (V): H 8.108 8.108 7.951 0.157 RESID 178 (G): N 114.008 114.008 112.129 1.879 RESID 178 (G): CA 41.570 41.570 43.169 -1.599 RESID 178 (G): H 9.031 9.031 8.782 0.249 RESID 179 (G): N 111.427 111.427 107.940 3.487 RESID 179 (G): CA 43.020 43.020 45.440 -2.420 RESID 179 (G): H 8.126 8.126 8.886 -0.760 RESID 180 (V): N 120.317 120.317 116.039 4.278 RESID 180 (V): HA 3.313 3.313 4.842 -1.529 RESID 180 (V): CA 57.720 57.720 57.916 -0.196 RESID 180 (V): CB 29.608 29.608 31.958 -2.350 RESID 180 (V): H 6.852 6.852 7.798 -0.946 RESID 181 (P): HA 4.234 4.234 4.381 -0.147 RESID 181 (P): CA 59.748 59.748 63.698 -3.950 RESID 182 (R): N 124.337 124.337 120.382 3.955 RESID 182 (R): H 8.691 8.691 7.540 1.151 RESID 183 (P): HA 4.396 4.396 4.434 -0.038 RESID 183 (P): CA 60.670 60.670 63.026 -2.356 RESID 183 (P): CB 28.825 28.825 32.008 -3.183 RESID 184 (L): N 121.200 121.200 117.617 3.583 RESID 184 (L): HA 3.862 3.862 4.813 -0.951 RESID 184 (L): CA 53.230 53.230 53.602 -0.372 RESID 184 (L): CB 40.411 40.411 43.729 -3.318 RESID 184 (L): H 7.450 7.450 7.937 -0.487 RESID 185 (R): N 124.000 124.000 121.677 2.323 RESID 185 (R): HA 4.464 4.464 4.217 0.247 RESID 185 (R): H 8.376 8.376 8.778 -0.402 RESID 186 (A): N 125.906 125.906 120.027 5.879 RESID 186 (A): HA 3.541 3.541 3.899 -0.358 RESID 186 (A): CA 54.006 54.006 53.418 0.588 RESID 186 (A): CB 14.801 14.801 17.232 -2.431 RESID 186 (A): H 8.547 8.547 8.254 0.293 RESID 187 (V): N 116.224 116.224 119.792 -3.568 RESID 187 (V): HA 2.954 2.954 3.525 -0.571 RESID 187 (V): CA 60.592 60.592 65.805 -5.213 RESID 187 (V): CB 27.573 27.573 31.741 -4.168 RESID 187 (V): H 8.699 8.699 8.100 0.599 RESID 188 (E): N 120.948 120.948 117.695 3.253 RESID 188 (E): HA 3.587 3.587 3.946 -0.359 RESID 188 (E): CA 55.458 55.458 58.941 -3.483 RESID 188 (E): CB 26.318 26.318 28.766 -2.448 RESID 188 (E): H 6.125 6.125 8.463 -2.338 RESID 189 (L): N 119.955 119.955 120.733 -0.778 RESID 189 (L): HA 3.699 3.699 4.030 -0.331 RESID 189 (L): CA 54.909 54.909 57.073 -2.164 RESID 189 (L): CB 38.017 38.017 41.339 -3.322 RESID 189 (L): H 7.536 7.536 7.629 -0.093 RESID 190 (A): N 118.791 118.791 121.168 -2.377 RESID 190 (A): HA 3.565 3.565 3.812 -0.247 RESID 190 (A): CA 52.506 52.506 54.726 -2.220 RESID 190 (A): CB 15.577 15.577 17.907 -2.330 RESID 190 (A): H 8.121 8.121 7.753 0.368 RESID 191 (M): N 116.393 116.393 115.963 0.430 RESID 191 (M): HA 3.875 3.875 4.187 -0.312 RESID 191 (M): CA 55.763 55.763 57.697 -1.934 RESID 191 (M): CB 29.141 29.141 32.311 -3.170 RESID 191 (M): H 7.827 7.827 7.339 0.488 RESID 192 (I): N 121.222 121.222 117.561 3.661 RESID 192 (I): HA 3.548 3.548 3.868 -0.320 RESID 192 (I): CA 62.245 62.245 64.161 -1.916 RESID 192 (I): CB 36.148 36.148 37.628 -1.480 RESID 192 (I): H 8.189 8.189 7.311 0.878 RESID 193 (M): N 116.171 116.171 117.147 -0.976 RESID 193 (M): HA 4.331 4.331 4.331 -0.000 RESID 193 (M): CA 54.085 54.085 56.239 -2.154 RESID 193 (M): CB 28.849 28.849 30.929 -2.080 RESID 193 (M): H 7.632 7.632 7.605 0.027 RESID 194 (D): N 122.971 122.971 118.582 4.389 RESID 194 (D): HA 4.231 4.231 4.649 -0.418 RESID 194 (D): CA 55.322 55.322 55.186 0.136 RESID 194 (D): CB 40.060 40.060 41.431 -1.371 RESID 194 (D): H 8.802 8.802 7.684 1.118 RESID 195 (R): N 119.387 119.387 119.313 0.074 RESID 195 (R): HA 3.933 3.933 4.252 -0.319 RESID 195 (R): CA 55.770 55.770 58.085 -2.315 RESID 195 (R): CB 27.078 27.078 30.239 -3.162 RESID 195 (R): H 7.796 7.796 7.675 0.121 RESID 196 (L): N 118.014 118.014 115.946 2.068 RESID 196 (L): HA 3.764 3.764 4.231 -0.467 RESID 196 (L): CA 54.450 54.450 55.623 -1.173 RESID 196 (L): CB 39.829 39.829 42.806 -2.977 RESID 196 (L): H 7.176 7.176 7.412 -0.236 RESID 197 (Y): N 115.117 115.117 118.799 -3.682 RESID 197 (Y): HA 4.784 4.784 4.719 0.065 RESID 197 (Y): CA 55.120 55.120 56.757 -1.637 RESID 197 (Y): CB 39.360 39.360 38.569 0.791 RESID 197 (Y): H 7.941 7.941 7.328 0.613 RESID 198 (G): N 111.692 111.692 107.864 3.828 RESID 198 (G): CA 41.330 41.330 45.091 -3.761 RESID 198 (G): H 8.070 8.070 8.124 -0.054 RESID 199 (G): N 100.236 100.236 107.195 -6.959 RESID 199 (G): CA 44.419 44.419 44.494 -0.075 RESID 199 (G): H 7.755 7.755 8.313 -0.558 RESID 200 (V): N 122.179 122.179 118.814 3.365 RESID 200 (V): HA 3.694 3.694 3.425 0.269 RESID 200 (V): CA 61.621 61.621 63.395 -1.774 RESID 200 (V): CB 29.141 29.141 32.043 -2.902 RESID 200 (V): H 8.087 8.087 7.342 0.745 RESID 201 (C): N 121.071 121.071 125.145 -4.074 RESID 201 (C): HA 4.943 4.943 4.717 0.226 RESID 201 (C): CA 53.821 53.821 57.605 -3.784 RESID 201 (C): CB 26.777 26.777 30.235 -3.458 RESID 201 (C): H 9.177 9.177 8.374 0.803 RESID 202 (Y): N 127.927 127.927 120.376 7.551 RESID 202 (Y): HA 5.190 5.190 5.039 0.151 RESID 202 (Y): CA 54.430 54.430 57.344 -2.914 RESID 202 (Y): CB 39.657 39.657 42.133 -2.476 RESID 202 (Y): H 7.748 7.748 7.738 0.010 RESID 203 (A): N 128.633 128.633 124.326 4.307 RESID 203 (A): HA 4.668 4.668 4.226 0.442 RESID 203 (A): CA 47.838 47.838 51.018 -3.180 RESID 203 (A): CB 20.030 20.030 21.273 -1.243 RESID 203 (A): H 8.135 8.135 7.465 0.670 RESID 204 (G): N 107.366 107.366 105.750 1.616 RESID 204 (G): CA 41.300 41.300 44.173 -2.873 RESID 204 (G): H 8.798 8.798 7.841 0.957 RESID 205 (I): N 122.700 122.700 121.766 0.934 RESID 205 (I): CB 36.207 36.207 40.995 -4.788 RESID 205 (I): H 8.882 8.882 8.395 0.487 RESID 206 (D): N 129.550 129.550 125.147 4.403 RESID 206 (D): HA 4.524 4.524 4.425 0.099 RESID 206 (D): CA 51.810 51.810 55.639 -3.829 RESID 206 (D): CB 37.485 37.485 38.681 -1.196 RESID 206 (D): H 8.765 8.765 8.538 0.227 RESID 207 (T): N 113.305 113.305 110.486 2.819 RESID 207 (T): HA 4.678 4.678 4.168 0.510 RESID 207 (T): CB 69.251 69.251 69.361 -0.110 RESID 207 (T): H 8.111 8.111 7.529 0.582 RESID 208 (D): N 123.334 123.334 124.406 -1.072 RESID 208 (D): HA 4.710 4.710 4.974 -0.264 RESID 208 (D): CA 49.620 49.620 51.554 -1.934 RESID 208 (D): CB 39.160 39.160 42.609 -3.449 RESID 208 (D): H 8.576 8.576 8.643 -0.067 RESID 210 (E): N 118.451 118.451 117.619 0.832 RESID 210 (E): HA 4.204 4.204 4.270 -0.066 RESID 210 (E): CA 55.334 55.334 58.463 -3.129 RESID 210 (E): CB 27.248 27.248 30.377 -3.129 RESID 210 (E): H 7.798 7.798 8.460 -0.662 RESID 211 (L): N 119.247 119.247 111.771 7.476 RESID 211 (L): HA 4.332 4.332 4.852 -0.520 RESID 211 (L): CA 51.248 51.248 54.537 -3.289 RESID 211 (L): H 9.677 9.677 7.469 2.208 RESID 212 (K): N 120.800 120.800 116.921 3.879 RESID 212 (K): HA 4.019 4.019 4.007 0.012 RESID 212 (K): CA 53.652 53.652 57.526 -3.874 RESID 212 (K): H 8.105 8.105 8.468 -0.363 RESID 213 (Y): N 118.900 118.900 118.519 0.381 RESID 213 (Y): H 7.305 7.305 7.478 -0.173 RESID 215 (K): N 119.800 119.800 122.975 -3.175 RESID 215 (K): HA 4.299 4.299 4.417 -0.118 RESID 215 (K): CA 52.560 52.560 55.254 -2.694 RESID 215 (K): H 8.364 8.364 8.920 -0.556 RESID 216 (G): N 109.618 109.618 108.466 1.152 RESID 216 (G): CA 42.820 42.820 44.415 -1.595 RESID 216 (G): H 8.190 8.190 7.366 0.824 RESID 217 (A): N 121.816 121.816 120.696 1.120 RESID 217 (A): HA 4.922 4.922 3.857 1.065 RESID 217 (A): H 7.476 7.476 8.386 -0.910 RESID 218 (G): N 107.137 107.137 104.742 2.395 RESID 218 (G): CA 42.437 42.437 44.630 -2.193 RESID 218 (G): H 8.489 8.489 7.777 0.712 RESID 219 (R): N 119.609 119.609 117.492 2.117 RESID 219 (R): HA 5.478 5.478 5.114 0.364 RESID 219 (R): CA 51.409 51.409 55.001 -3.592 RESID 219 (R): CB 32.440 32.440 34.535 -2.095 RESID 219 (R): H 9.024 9.024 8.332 0.692 RESID 220 (V): N 119.200 119.200 119.848 -0.648 RESID 220 (V): HA 4.502 4.502 4.385 0.117 RESID 220 (V): CA 57.918 57.918 60.086 -2.168 RESID 220 (V): H 8.156 8.156 8.486 -0.330 RESID 221 (A): N 130.527 130.527 128.869 1.658 RESID 221 (A): HA 5.161 5.161 4.914 0.247 RESID 221 (A): CA 47.750 47.750 50.951 -3.201 RESID 221 (A): CB 19.901 19.901 20.979 -1.078 RESID 221 (A): H 9.078 9.078 8.574 0.504 RESID 222 (F): N 121.051 121.051 119.183 1.868 RESID 222 (F): HA 5.479 5.479 4.685 0.794 RESID 222 (F): CA 53.880 53.880 57.317 -3.437 RESID 222 (F): CB 40.178 40.178 41.539 -1.361 RESID 222 (F): H 8.490 8.490 8.173 0.317 RESID 223 (S): N 114.321 114.321 113.440 0.881 RESID 223 (S): HA 4.476 4.476 3.293 1.183 RESID 223 (S): CA 54.827 54.827 57.558 -2.731 RESID 223 (S): CB 61.726 61.726 63.516 -1.790 RESID 223 (S): H 10.068 10.068 8.353 1.715 RESID 224 (N): N 117.366 117.366 118.755 -1.389 RESID 224 (N): HA 4.953 4.953 4.462 0.491 RESID 224 (N): CA 49.240 49.240 53.924 -4.684 RESID 224 (N): H 7.305 7.305 8.636 -1.331 RESID 226 (Q): N 119.965 119.965 121.340 -1.375 RESID 226 (Q): HA 3.862 3.862 4.081 -0.219 RESID 226 (Q): CA 57.061 57.061 58.405 -1.344 RESID 226 (Q): CB 24.752 24.752 28.683 -3.930 RESID 226 (Q): H 8.208 8.208 9.055 -0.847 RESID 227 (S): N 120.310 120.310 114.215 6.095 RESID 227 (S): HA 3.903 3.903 4.203 -0.300 RESID 227 (S): CA 60.013 60.013 61.343 -1.330 RESID 227 (S): CB 60.731 60.731 62.802 -2.071 RESID 227 (S): H 8.440 8.440 8.309 0.131 RESID 228 (Y): N 119.894 119.894 123.075 -3.181 RESID 228 (Y): HA 2.977 2.977 3.895 -0.918 RESID 228 (Y): CA 57.780 57.780 60.855 -3.075 RESID 228 (Y): CB 35.028 35.028 38.082 -3.054 RESID 228 (Y): H 6.301 6.301 7.818 -1.517 RESID 229 (I): N 118.643 118.643 117.589 1.054 RESID 229 (I): HA 3.204 3.204 3.300 -0.096 RESID 229 (I): CA 59.746 59.746 62.150 -2.404 RESID 229 (I): CB 33.988 33.988 36.286 -2.299 RESID 229 (I): H 8.218 8.218 7.361 0.857 RESID 230 (A): N 125.700 125.700 121.455 4.245 RESID 230 (A): HA 3.739 3.739 3.993 -0.254 RESID 230 (A): H 7.749 7.749 7.623 0.126 RESID 231 (A): N 121.943 121.943 118.828 3.115 RESID 231 (A): HA 2.786 2.786 4.331 -1.545 RESID 231 (A): CA 51.540 51.540 53.722 -2.182 RESID 231 (A): CB 15.400 15.400 19.978 -4.578 RESID 231 (A): H 6.989 6.989 7.297 -0.308 RESID 232 (I): N 111.341 111.341 115.392 -4.051 RESID 232 (I): HA 3.501 3.501 4.092 -0.591 RESID 232 (I): CA 59.987 59.987 61.171 -1.184 RESID 232 (I): CB 34.285 34.285 38.771 -4.486 RESID 232 (I): H 7.514 7.514 7.246 0.268 RESID 233 (S): N 117.067 117.067 114.543 2.524 RESID 233 (S): HA 4.007 4.007 4.425 -0.418 RESID 233 (S): CA 57.955 57.955 58.763 -0.808 RESID 233 (S): CB 60.090 60.090 63.416 -3.326 RESID 233 (S): H 7.786 7.786 7.550 0.236 RESID 234 (A): N 125.212 125.212 122.480 2.732 RESID 234 (A): HA 4.218 4.218 4.451 -0.233 RESID 234 (A): CA 50.332 50.332 52.381 -2.049 RESID 234 (A): CB 16.181 16.181 19.302 -3.121 RESID 234 (A): H 7.058 7.058 8.071 -1.013 RESID 235 (R): N 115.145 115.145 114.548 0.597 RESID 235 (R): HA 3.657 3.657 3.904 -0.247 RESID 235 (R): CA 57.898 57.898 58.366 -0.468 RESID 235 (R): CB 26.803 26.803 28.720 -1.917 RESID 235 (R): H 7.294 7.294 8.277 -0.983 RESID 236 (F): N 117.855 117.855 116.974 0.881 RESID 236 (F): HA 5.560 5.560 5.329 0.231 RESID 236 (F): CA 53.134 53.134 56.617 -3.483 RESID 236 (F): CB 38.926 38.926 42.467 -3.541 RESID 236 (F): H 8.324 8.324 7.982 0.342 RESID 237 (V): N 121.353 121.353 120.709 0.644 RESID 237 (V): HA 4.219 4.219 4.425 -0.206 RESID 237 (V): CA 57.420 57.420 60.517 -3.097 RESID 237 (V): CB 32.989 32.989 36.280 -3.291 RESID 237 (V): H 8.651 8.651 8.628 0.023 RESID 238 (Q): N 127.520 127.520 122.574 4.946 RESID 238 (Q): HA 4.313 4.313 4.555 -0.242 RESID 238 (Q): CA 51.860 51.860 54.944 -3.083 RESID 238 (Q): CB 25.171 25.171 29.714 -4.543 RESID 238 (Q): H 8.521 8.521 8.562 -0.041 RESID 239 (L): N 129.257 129.257 124.779 4.478 RESID 239 (L): HA 4.196 4.196 4.748 -0.552 RESID 239 (L): CA 51.580 51.580 53.425 -1.845 RESID 239 (L): CB 39.241 39.241 46.728 -7.487 RESID 239 (L): H 8.990 8.990 8.461 0.529 RESID 240 (Q): N 123.621 123.621 119.888 3.733 RESID 240 (Q): HA 5.048 5.048 4.844 0.204 RESID 240 (Q): CA 51.548 51.548 54.802 -3.254 RESID 240 (Q): CB 27.620 27.620 29.835 -2.215 RESID 240 (Q): H 7.821 7.821 8.588 -0.767 RESID 241 (H): N 125.123 125.123 119.296 5.827 RESID 241 (H): HA 4.385 4.385 4.813 -0.428 RESID 241 (H): CA 53.950 53.950 55.384 -1.434 RESID 241 (H): CB 29.706 29.706 32.038 -2.332 RESID 241 (H): H 8.327 8.327 8.441 -0.114 RESID 244 (I): N 122.800 122.800 119.965 2.835 RESID 244 (I): HA 3.813 3.813 3.992 -0.179 RESID 244 (I): CA 58.200 58.200 61.672 -3.471 RESID 244 (I): CB 35.039 35.039 38.383 -3.344 RESID 244 (I): H 8.075 8.075 7.718 0.357 RESID 245 (D): N 129.002 129.002 125.398 3.604 RESID 245 (D): HA 5.132 5.132 4.734 0.398 RESID 245 (D): CA 50.628 50.628 55.131 -4.503 RESID 245 (D): CB 38.310 38.310 42.040 -3.730 RESID 245 (D): H 8.231 8.231 8.808 -0.577 RESID 246 (K): N 125.106 125.106 117.136 7.970 RESID 246 (K): HA 4.475 4.475 4.335 0.140 RESID 246 (K): CA 51.812 51.812 56.840 -5.028 RESID 246 (K): CB 33.996 33.996 33.704 0.292 RESID 246 (K): H 8.498 8.498 8.294 0.204 RESID 247 (R): N 128.309 128.309 117.692 10.617 RESID 247 (R): HA 4.716 4.716 5.323 -0.607 RESID 247 (R): CA 53.080 53.080 55.202 -2.122 RESID 247 (R): CB 28.187 28.187 33.288 -5.101 RESID 247 (R): H 8.446 8.446 7.339 1.107 RESID 248 (V): N 121.880 121.880 113.669 8.211 RESID 248 (V): HA 4.810 4.810 4.693 0.117 RESID 248 (V): CA 56.320 56.320 59.559 -3.240 RESID 248 (V): CB 30.494 30.494 35.327 -4.833 RESID 248 (V): H 9.013 9.013 8.204 0.809 RESID 249 (E): N 122.036 122.036 119.520 2.516 RESID 249 (E): HA 4.421 4.421 5.124 -0.703 RESID 249 (E): CA 51.500 51.500 54.813 -3.313 RESID 249 (E): CB 29.500 29.500 33.432 -3.932 RESID 249 (E): H 8.071 8.071 8.043 0.028 RESID 250 (V): N 124.823 124.823 123.720 1.103 RESID 250 (V): HA 5.013 5.013 5.204 -0.191 RESID 250 (V): CA 57.420 57.420 61.038 -3.618 RESID 250 (V): CB 31.083 31.083 34.496 -3.413 RESID 250 (V): H 8.864 8.864 8.159 0.705 RESID 251 (K): N 124.108 124.108 123.274 0.834 RESID 251 (K): HA 4.856 4.856 4.905 -0.049 RESID 251 (K): CA 50.475 50.475 53.283 -2.808 RESID 251 (K): CB 31.807 31.807 32.187 -0.380 RESID 251 (K): H 8.793 8.793 8.680 0.113 RESID 253 (Y): N 125.100 125.100 124.174 0.926 RESID 253 (Y): HA 4.292 4.292 4.427 -0.135 RESID 253 (Y): CA 56.520 56.520 59.522 -3.002 RESID 253 (Y): CB 36.872 36.872 40.477 -3.605 RESID 253 (Y): H 8.458 8.458 8.366 0.092 N HA C CA CB H RESID 58 (E): 1.142 ----- ----- ----- ----- -0.372 RESID 59 (R): 5.517 ----- ----- ----- ----- 0.732 RESID 60 (V): 4.298 -0.145 ----- -3.185 -3.626 -0.195 RESID 61 (E): 2.475 -0.535 ----- -2.993 -2.865 -0.417 RESID 62 (R): 6.468 -0.420 ----- -3.438 -1.323 0.944 RESID 63 (Y): 0.282 0.304 ----- -3.127 -0.176 0.901 RESID 64 (S): -3.701 ----- ----- ----- ----- -0.340 RESID 65 (R): 0.407 -0.207 ----- -1.421 ----- -0.046 RESID 66 (K): 0.906 0.658 ----- -4.294 ----- 0.971 RESID 67 (V): 2.531 -0.529 ----- -3.409 0.138 0.412 RESID 68 (F): -1.788 ----- ----- ----- -4.442 -1.145 RESID 69 (V): 3.914 0.052 ----- -4.287 -4.612 0.240 RESID 70 (G): -2.129 ----- ----- -4.113 ----- 0.660 RESID 71 (G): -0.110 ----- ----- -1.753 ----- 0.073 RESID 72 (L): -1.631 -0.308 ----- -1.491 -4.626 0.845 RESID 74 (P): ----- 0.050 ----- -3.103 ----- ----- RESID 75 (D): -3.565 0.477 ----- -3.511 -6.732 0.479 RESID 76 (I): -2.614 0.063 ----- -2.780 ----- -1.186 RESID 77 (D): 0.171 -0.314 ----- -4.020 -4.344 -0.329 RESID 78 (E): -1.950 -0.376 ----- -2.508 -2.406 -0.450 RESID 79 (D): 4.730 -0.204 ----- ----- ----- 0.369 RESID 80 (E): 3.125 -0.087 ----- -3.194 -2.858 0.364 RESID 81 (I): 3.835 -0.427 ----- -0.175 -2.613 0.845 RESID 82 (T): 0.468 -0.718 ----- -0.824 -3.177 0.622 RESID 83 (A): 0.840 -0.558 ----- -0.732 -4.092 0.813 RESID 84 (S): -0.525 -0.131 ----- -2.697 -3.153 -0.010 RESID 85 (F): -4.047 0.423 ----- -3.233 ----- 0.042 RESID 86 (R): -1.142 ----- ----- ----- ----- -0.626 RESID 87 (R): 0.287 ----- ----- ----- ----- -0.794 RESID 88 (F): 0.672 -0.311 ----- -0.546 -5.613 -0.402 RESID 89 (G): -2.206 ----- ----- ----- ----- -0.827 RESID 90 (P): ----- -0.051 ----- -3.451 -2.810 ----- RESID 91 (L): 5.572 0.777 ----- -0.852 -4.824 0.219 RESID 92 (I): -4.103 -0.050 ----- -3.109 -0.846 -0.845 RESID 93 (V): 3.846 -0.151 ----- ----- ----- 0.543 RESID 94 (D): 3.458 0.116 ----- ----- -0.994 0.755 RESID 95 (W): -4.491 -0.340 ----- ----- ----- -0.284 RESID 98 (K): 2.528 ----- ----- ----- ----- -0.033 RESID 100 (E): -3.787 ----- ----- ----- ----- -0.468 RESID 105 (F): -2.664 ----- ----- ----- ----- 0.712 RESID 108 (K): 2.909 ----- ----- ----- ----- 0.245 RESID 109 (G): -2.532 ----- ----- -1.415 ----- -0.358 RESID 110 (Y): -0.317 1.488 ----- -7.126 1.724 -1.437 RESID 111 (A): -0.299 -0.340 ----- -4.621 -3.053 0.469 RESID 112 (F): -2.175 ----- ----- ----- ----- 0.174 RESID 113 (L): 2.308 -1.123 ----- -4.136 -9.190 0.675 RESID 114 (L): 9.227 -0.854 ----- -3.226 -7.520 0.219 RESID 115 (F): 5.110 ----- ----- ----- ----- 0.515 RESID 116 (Q): 2.212 -0.112 ----- ----- ----- -0.228 RESID 117 (D): 3.385 0.143 ----- ----- ----- 0.884 RESID 118 (E): 5.252 -0.623 ----- ----- ----- 0.238 RESID 119 (S): 0.697 ----- ----- ----- ----- -0.160 RESID 120 (S): 2.569 -0.161 ----- -1.832 -2.244 0.054 RESID 121 (V): -2.015 -0.927 ----- -3.474 -3.851 0.093 RESID 122 (Q): -0.782 -0.503 ----- ----- ----- -0.743 RESID 123 (A): -1.589 -0.050 ----- ----- ----- -0.378 RESID 124 (L): 2.449 -1.501 ----- -2.759 -4.014 -0.234 RESID 125 (I): 3.205 -0.252 ----- -2.239 ----- 0.567 RESID 126 (D): -0.240 -0.256 ----- -1.881 -3.770 0.347 RESID 127 (A): 1.392 0.138 ----- -3.158 -0.747 -0.173 RESID 128 (C): 1.444 -0.444 ----- 0.994 -4.171 0.115 RESID 129 (I): 0.410 0.134 ----- -5.649 -1.512 0.733 RESID 130 (E): 3.810 0.594 ----- -3.605 -4.640 -0.087 RESID 131 (E): 6.923 -0.170 ----- -1.915 -2.402 0.779 RESID 133 (G): -0.504 ----- ----- -2.310 ----- 0.756 RESID 134 (K): 6.527 -0.200 ----- -3.338 -0.620 0.610 RESID 135 (L): 2.350 ----- ----- ----- ----- 0.182 RESID 136 (Y): -1.385 0.181 ----- -3.330 -2.345 0.196 RESID 137 (L): 2.135 -0.000 ----- -2.594 -3.155 -0.229 RESID 138 (C): 0.787 0.249 ----- -2.254 -3.038 -0.818 RESID 139 (V): 1.500 -0.091 ----- -4.045 -0.957 0.293 RESID 140 (S): 1.695 0.608 ----- -4.222 -1.674 0.616 RESID 141 (S): 6.423 ----- ----- ----- ----- 1.249 RESID 142 (P): ----- -0.242 ----- -2.491 -2.662 ----- RESID 143 (T): -1.244 ----- ----- ----- ----- -0.109 RESID 144 (I): 4.896 -0.279 ----- -2.404 -4.891 -0.035 RESID 145 (K): 3.908 0.095 ----- -4.778 -3.041 0.069 RESID 146 (D): 4.990 -0.766 ----- -1.442 -5.902 0.469 RESID 147 (K): 6.085 ----- ----- ----- ----- -0.081 RESID 149 (V): 5.492 0.203 ----- ----- -4.574 0.216 RESID 150 (Q): -2.208 ----- ----- ----- -3.025 -0.273 RESID 151 (I): 1.168 ----- ----- ----- -8.295 -0.272 RESID 152 (R): 4.666 0.098 ----- -4.258 -1.992 0.865 RESID 153 (P): ----- -0.830 ----- -3.200 -3.131 ----- RESID 154 (W): 5.443 0.263 ----- -2.935 -4.614 2.807 RESID 155 (N): 9.561 -0.007 ----- -2.181 -2.669 0.896 RESID 156 (L): 6.521 -0.406 ----- -2.078 -1.599 -0.123 RESID 157 (S): 0.370 -0.304 ----- -2.309 -3.957 0.603 RESID 158 (D): 0.539 -0.044 ----- -2.069 -5.071 -0.100 RESID 159 (S): -3.341 0.196 ----- -3.243 -2.562 -0.104 RESID 160 (D): -0.075 0.665 ----- -1.657 2.801 -0.442 RESID 161 (F): 2.233 -0.059 ----- ----- -1.249 1.109 RESID 162 (V): 8.359 -0.484 ----- -3.012 -7.284 -0.364 RESID 163 (M): 5.954 -0.897 ----- -1.625 -2.992 -1.641 RESID 164 (D): -4.600 0.239 ----- ----- -0.777 -0.127 RESID 166 (S): 2.911 0.046 ----- -3.845 -1.875 -0.237 RESID 167 (Q): 0.747 -0.310 ----- ----- -4.305 -1.092 RESID 168 (P): ----- -0.369 ----- -3.692 -3.591 ----- RESID 169 (L): 2.680 -0.596 ----- -3.284 -4.272 0.005 RESID 170 (D): 0.269 ----- ----- ----- ----- -0.123 RESID 171 (P): ----- -0.512 ----- -2.158 -2.858 ----- RESID 172 (R): -2.199 -0.450 ----- -0.923 -3.826 -0.897 RESID 173 (K): -1.124 -1.195 ----- -2.963 -3.319 -0.353 RESID 174 (T): 0.672 1.036 ----- -4.119 -4.034 -0.513 RESID 175 (I): -1.688 0.512 ----- -3.621 -5.705 0.488 RESID 176 (F): -0.600 -0.353 ----- -1.816 -3.950 0.014 RESID 177 (V): 1.666 -0.168 ----- -3.480 -5.531 0.157 RESID 178 (G): 1.879 ----- ----- -1.599 ----- 0.249 RESID 179 (G): 3.487 ----- ----- -2.420 ----- -0.760 RESID 180 (V): 4.278 -1.529 ----- -0.196 -2.350 -0.946 RESID 181 (P): ----- -0.147 ----- -3.950 ----- ----- RESID 182 (R): 3.955 ----- ----- ----- ----- 1.151 RESID 183 (P): ----- -0.038 ----- -2.356 -3.183 ----- RESID 184 (L): 3.583 -0.951 ----- -0.372 -3.318 -0.487 RESID 185 (R): 2.323 0.247 ----- ----- ----- -0.402 RESID 186 (A): 5.879 -0.358 ----- 0.588 -2.431 0.293 RESID 187 (V): -3.568 -0.571 ----- -5.213 -4.168 0.599 RESID 188 (E): 3.253 -0.359 ----- -3.483 -2.448 -2.338 RESID 189 (L): -0.778 -0.331 ----- -2.164 -3.322 -0.093 RESID 190 (A): -2.377 -0.247 ----- -2.220 -2.330 0.368 RESID 191 (M): 0.430 -0.312 ----- -1.934 -3.170 0.488 RESID 192 (I): 3.661 -0.320 ----- -1.916 -1.480 0.878 RESID 193 (M): -0.976 -0.000 ----- -2.154 -2.080 0.027 RESID 194 (D): 4.389 -0.418 ----- 0.136 -1.371 1.118 RESID 195 (R): 0.074 -0.319 ----- -2.315 -3.162 0.121 RESID 196 (L): 2.068 -0.467 ----- -1.173 -2.977 -0.236 RESID 197 (Y): -3.682 0.065 ----- -1.637 0.791 0.613 RESID 198 (G): 3.828 ----- ----- -3.761 ----- -0.054 RESID 199 (G): -6.959 ----- ----- -0.075 ----- -0.558 RESID 200 (V): 3.365 0.269 ----- -1.774 -2.902 0.745 RESID 201 (C): -4.074 0.226 ----- -3.784 -3.458 0.803 RESID 202 (Y): 7.551 0.151 ----- -2.914 -2.476 0.010 RESID 203 (A): 4.307 0.442 ----- -3.180 -1.243 0.670 RESID 204 (G): 1.616 ----- ----- -2.873 ----- 0.957 RESID 205 (I): 0.934 ----- ----- ----- -4.788 0.487 RESID 206 (D): 4.403 0.099 ----- -3.829 -1.196 0.227 RESID 207 (T): 2.819 0.510 ----- ----- -0.110 0.582 RESID 208 (D): -1.072 -0.264 ----- -1.934 -3.449 -0.067 RESID 210 (E): 0.832 -0.066 ----- -3.129 -3.129 -0.662 RESID 211 (L): 7.476 -0.520 ----- -3.289 ----- 2.208 RESID 212 (K): 3.879 0.012 ----- -3.874 ----- -0.363 RESID 213 (Y): 0.381 ----- ----- ----- ----- -0.173 RESID 215 (K): -3.175 -0.118 ----- -2.694 ----- -0.556 RESID 216 (G): 1.152 ----- ----- -1.595 ----- 0.824 RESID 217 (A): 1.120 1.065 ----- ----- ----- -0.910 RESID 218 (G): 2.395 ----- ----- -2.193 ----- 0.712 RESID 219 (R): 2.117 0.364 ----- -3.592 -2.095 0.692 RESID 220 (V): -0.648 0.117 ----- -2.168 ----- -0.330 RESID 221 (A): 1.658 0.247 ----- -3.201 -1.078 0.504 RESID 222 (F): 1.868 0.794 ----- -3.437 -1.361 0.317 RESID 223 (S): 0.881 1.183 ----- -2.731 -1.790 1.715 RESID 224 (N): -1.389 0.491 ----- -4.684 ----- -1.331 RESID 226 (Q): -1.375 -0.219 ----- -1.344 -3.930 -0.847 RESID 227 (S): 6.095 -0.300 ----- -1.330 -2.071 0.131 RESID 228 (Y): -3.181 -0.918 ----- -3.075 -3.054 -1.517 RESID 229 (I): 1.054 -0.096 ----- -2.404 -2.299 0.857 RESID 230 (A): 4.245 -0.254 ----- ----- ----- 0.126 RESID 231 (A): 3.115 -1.545 ----- -2.182 -4.578 -0.308 RESID 232 (I): -4.051 -0.591 ----- -1.184 -4.486 0.268 RESID 233 (S): 2.524 -0.418 ----- -0.808 -3.326 0.236 RESID 234 (A): 2.732 -0.233 ----- -2.049 -3.121 -1.013 RESID 235 (R): 0.597 -0.247 ----- -0.468 -1.917 -0.983 RESID 236 (F): 0.881 0.231 ----- -3.483 -3.541 0.342 RESID 237 (V): 0.644 -0.206 ----- -3.097 -3.291 0.023 RESID 238 (Q): 4.946 -0.242 ----- -3.083 -4.543 -0.041 RESID 239 (L): 4.478 -0.552 ----- -1.845 -7.487 0.529 RESID 240 (Q): 3.733 0.204 ----- -3.254 -2.215 -0.767 RESID 241 (H): 5.827 -0.428 ----- -1.434 -2.332 -0.114 RESID 244 (I): 2.835 -0.179 ----- -3.471 -3.344 0.357 RESID 245 (D): 3.604 0.398 ----- -4.503 -3.730 -0.577 RESID 246 (K): 7.970 0.140 ----- -5.028 0.292 0.204 RESID 247 (R): 10.617 -0.607 ----- -2.122 -5.101 1.107 RESID 248 (V): 8.211 0.117 ----- -3.240 -4.833 0.809 RESID 249 (E): 2.516 -0.703 ----- -3.313 -3.932 0.028 RESID 250 (V): 1.103 -0.191 ----- -3.618 -3.413 0.705 RESID 251 (K): 0.834 -0.049 ----- -2.808 -0.380 0.113 RESID 253 (Y): 0.926 -0.135 ----- -3.002 -3.605 0.092 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 169 Average Difference: -1.633 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 164 Average Difference: 0.132 +/- 0.475 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: 2.955 ppm Count: 136 Average Difference: 2.671 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 3.604 ppm Count: 124 Average Difference: 3.101 +/- 1.844 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 169 Average Difference: -0.092 +/- 0.689 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 38.874 -3.515 RESID 58 (E): N 121.271 121.271 118.611 2.660 RESID 58 (E): H 8.290 8.290 7.875 0.415 RESID 59 (R): N 123.406 123.406 122.280 1.126 RESID 59 (R): H 8.218 8.218 8.560 -0.342 RESID 60 (V): N 124.100 124.100 123.702 0.398 RESID 60 (V): HA 3.993 3.993 3.759 0.234 RESID 60 (V): CA 58.790 58.790 62.739 -3.949 RESID 60 (V): CB 29.699 29.699 32.025 -2.326 RESID 60 (V): H 8.076 8.076 8.500 -0.424 RESID 61 (E): N 125.900 125.900 124.550 1.350 RESID 61 (E): HA 4.107 4.107 4.286 -0.179 RESID 61 (E): CA 53.580 53.580 56.683 -3.103 RESID 61 (E): CB 27.290 27.290 30.251 -2.961 RESID 61 (E): H 8.305 8.305 8.497 -0.192 RESID 62 (R): N 123.400 123.400 125.023 -1.623 RESID 62 (R): HA 4.225 4.225 4.590 -0.365 RESID 62 (R): CA 52.600 52.600 55.594 -2.994 RESID 62 (R): CB 30.054 30.054 31.482 -1.428 RESID 62 (R): H 8.794 8.794 8.425 0.369 RESID 63 (Y): N 120.324 120.324 116.347 3.977 RESID 63 (Y): HA 5.524 5.524 4.757 0.767 RESID 63 (Y): CA 53.450 53.450 55.263 -1.812 RESID 63 (Y): CB 39.989 39.989 38.518 1.471 RESID 63 (Y): H 8.714 8.714 8.102 0.612 RESID 64 (S): N 111.734 111.734 117.753 -6.019 RESID 64 (S): H 8.518 8.518 8.374 0.144 RESID 65 (R): N 126.831 126.831 126.741 0.090 RESID 65 (R): HA 4.075 4.075 3.913 0.162 RESID 65 (R): CA 55.910 55.910 56.338 -0.428 RESID 65 (R): H 8.835 8.835 8.107 0.728 RESID 66 (K): N 121.273 121.273 121.493 -0.220 RESID 66 (K): HA 5.162 5.162 4.338 0.824 RESID 66 (K): CA 51.730 51.730 56.888 -5.158 RESID 66 (K): H 8.170 8.170 7.047 1.123 RESID 67 (V): N 127.500 127.500 125.566 1.934 RESID 67 (V): HA 4.258 4.258 4.678 -0.420 RESID 67 (V): CA 58.100 58.100 61.097 -2.997 RESID 67 (V): CB 33.200 33.200 33.887 -0.687 RESID 67 (V): H 9.276 9.276 8.927 0.349 RESID 68 (F): N 128.235 128.235 128.940 -0.705 RESID 68 (F): CB 37.065 37.065 41.767 -4.702 RESID 68 (F): H 7.362 7.362 9.038 -1.676 RESID 69 (V): N 127.600 127.600 121.971 5.629 RESID 69 (V): HA 5.073 5.073 4.694 0.379 RESID 69 (V): CA 55.842 55.842 60.358 -4.516 RESID 69 (V): CB 30.605 30.605 35.431 -4.826 RESID 69 (V): H 8.008 8.008 7.697 0.311 RESID 70 (G): N 110.749 110.749 110.902 -0.153 RESID 70 (G): CA 41.222 41.222 45.789 -4.567 RESID 70 (G): H 8.728 8.728 8.064 0.664 RESID 71 (G): N 109.222 109.222 109.467 -0.245 RESID 71 (G): CA 42.774 42.774 44.692 -1.918 RESID 71 (G): H 7.905 7.905 7.705 0.200 RESID 72 (L): N 119.900 119.900 121.231 -1.331 RESID 72 (L): HA 3.945 3.945 4.053 -0.108 RESID 72 (L): CA 50.380 50.380 53.667 -3.287 RESID 72 (L): CB 37.845 37.845 41.310 -3.465 RESID 72 (L): H 8.340 8.340 7.764 0.576 RESID 74 (P): HA 4.199 4.199 4.095 0.104 RESID 74 (P): CA 60.806 60.806 64.152 -3.346 RESID 75 (D): N 115.230 115.230 117.160 -1.930 RESID 75 (D): HA 3.923 3.923 4.388 -0.465 RESID 75 (D): CA 49.240 49.240 53.176 -3.936 RESID 75 (D): CB 35.792 35.792 41.762 -5.970 RESID 75 (D): H 8.196 8.196 8.097 0.099 RESID 76 (I): N 119.108 119.108 123.217 -4.109 RESID 76 (I): HA 4.485 4.485 3.919 0.566 RESID 76 (I): CA 57.170 57.170 62.046 -4.876 RESID 76 (I): H 6.844 6.844 7.132 -0.288 RESID 77 (D): N 125.800 125.800 128.404 -2.604 RESID 77 (D): HA 4.815 4.815 4.995 -0.180 RESID 77 (D): CA 48.730 48.730 53.702 -4.971 RESID 77 (D): CB 39.543 39.543 41.434 -1.891 RESID 77 (D): H 8.060 8.060 8.504 -0.444 RESID 78 (E): N 118.813 118.813 122.430 -3.617 RESID 78 (E): HA 3.763 3.763 3.991 -0.228 RESID 78 (E): CA 57.470 57.470 59.763 -2.293 RESID 78 (E): CB 27.327 27.327 28.584 -1.257 RESID 78 (E): H 8.575 8.575 9.097 -0.522 RESID 79 (D): N 122.700 122.700 120.432 2.268 RESID 79 (D): HA 4.342 4.342 4.480 -0.138 RESID 79 (D): H 8.460 8.460 8.380 0.080 RESID 80 (E): N 123.900 123.900 119.669 4.231 RESID 80 (E): HA 4.151 4.151 4.034 0.117 RESID 80 (E): CA 55.570 55.570 59.068 -3.498 RESID 80 (E): CB 26.852 26.852 29.519 -2.667 RESID 80 (E): H 8.473 8.473 7.603 0.870 RESID 81 (I): N 123.203 123.203 118.814 4.389 RESID 81 (I): HA 3.524 3.524 3.809 -0.285 RESID 81 (I): CA 63.642 63.642 63.090 0.552 RESID 81 (I): CB 34.980 34.980 37.260 -2.280 RESID 81 (I): H 8.761 8.761 7.517 1.244 RESID 82 (T): N 116.713 116.713 116.965 -0.252 RESID 82 (T): HA 3.575 3.575 4.026 -0.451 RESID 82 (T): CA 65.120 65.120 66.798 -1.678 RESID 82 (T): CB 65.487 65.487 68.424 -2.937 RESID 82 (T): H 8.356 8.356 8.064 0.292 RESID 83 (A): N 122.171 122.171 121.351 0.820 RESID 83 (A): HA 3.923 3.923 4.239 -0.316 RESID 83 (A): CA 52.224 52.224 53.531 -1.307 RESID 83 (A): CB 15.333 15.333 18.713 -3.380 RESID 83 (A): H 8.202 8.202 7.425 0.777 RESID 84 (S): N 113.950 113.950 115.511 -1.561 RESID 84 (S): HA 4.127 4.127 4.358 -0.231 RESID 84 (S): CA 58.935 58.935 60.787 -1.852 RESID 84 (S): CB 60.477 60.477 63.566 -3.089 RESID 84 (S): H 7.748 7.748 7.510 0.238 RESID 85 (F): N 115.524 115.524 120.829 -5.305 RESID 85 (F): HA 4.812 4.812 4.838 -0.026 RESID 85 (F): CA 56.301 56.301 54.346 1.955 RESID 85 (F): H 7.443 7.443 7.967 -0.524 RESID 86 (R): N 122.590 122.590 119.689 2.901 RESID 86 (R): H 8.087 8.087 7.478 0.610 RESID 87 (R): N 118.400 118.400 117.018 1.382 RESID 87 (R): H 7.807 7.807 7.730 0.077 RESID 88 (F): N 119.507 119.507 119.583 -0.076 RESID 88 (F): HA 4.457 4.457 4.446 0.011 RESID 88 (F): CA 56.130 56.130 55.948 0.182 RESID 88 (F): CB 35.540 35.540 39.549 -4.009 RESID 88 (F): H 7.627 7.627 7.853 -0.226 RESID 89 (G): N 111.571 111.571 108.249 3.322 RESID 89 (G): H 7.645 7.645 7.918 -0.273 RESID 90 (P): HA 4.228 4.228 4.620 -0.392 RESID 90 (P): CA 60.609 60.609 62.955 -2.346 RESID 90 (P): CB 28.992 28.992 32.500 -3.508 RESID 91 (L): N 121.878 121.878 120.002 1.876 RESID 91 (L): HA 4.968 4.968 4.977 -0.009 RESID 91 (L): CA 52.490 52.490 53.880 -1.390 RESID 91 (L): CB 40.648 40.648 45.212 -4.564 RESID 91 (L): H 7.992 7.992 8.327 -0.335 RESID 92 (I): N 116.400 116.400 120.275 -3.875 RESID 92 (I): HA 4.288 4.288 4.641 -0.353 RESID 92 (I): CA 56.923 56.923 59.945 -3.022 RESID 92 (I): CB 38.873 38.873 40.673 -1.800 RESID 92 (I): H 7.601 7.601 8.657 -1.056 RESID 93 (V): N 123.826 123.826 120.842 2.984 RESID 93 (V): HA 4.626 4.626 4.745 -0.119 RESID 93 (V): H 8.412 8.412 8.061 0.351 RESID 94 (D): N 126.401 126.401 122.113 4.288 RESID 94 (D): HA 4.635 4.635 4.718 -0.083 RESID 94 (D): CB 43.133 43.133 44.793 -1.660 RESID 94 (D): H 9.072 9.072 8.363 0.709 RESID 95 (W): N 118.737 118.737 119.754 -1.017 RESID 95 (W): HA 4.782 4.782 5.370 -0.588 RESID 95 (W): H 7.724 7.724 7.637 0.087 RESID 98 (K): N 124.200 124.200 120.226 3.974 RESID 98 (K): H 7.734 7.734 7.704 0.030 RESID 100 (E): N 117.500 117.500 119.488 -1.988 RESID 100 (E): H 8.040 8.040 8.652 -0.612 RESID 105 (F): N 118.793 118.793 120.403 -1.610 RESID 105 (F): H 7.483 7.483 6.513 0.970 RESID 108 (K): N 117.810 117.810 115.710 2.100 RESID 108 (K): H 8.146 8.146 7.818 0.328 RESID 109 (G): N 106.220 106.220 107.588 -1.368 RESID 109 (G): CA 43.230 43.230 45.980 -2.750 RESID 109 (G): H 7.186 7.186 7.484 -0.298 RESID 110 (Y): N 115.198 115.198 118.448 -3.250 RESID 110 (Y): HA 5.310 5.310 4.926 0.384 RESID 110 (Y): CA 51.670 51.670 54.428 -2.758 RESID 110 (Y): CB 38.773 38.773 40.162 -1.389 RESID 110 (Y): H 6.865 6.865 7.311 -0.446 RESID 111 (A): N 120.226 120.226 120.300 -0.074 RESID 111 (A): HA 4.269 4.269 4.848 -0.579 RESID 111 (A): CA 47.309 47.309 51.090 -3.781 RESID 111 (A): CB 19.454 19.454 22.700 -3.246 RESID 111 (A): H 8.583 8.583 8.483 0.100 RESID 112 (F): N 114.600 114.600 118.245 -3.645 RESID 112 (F): H 9.000 9.000 8.357 0.643 RESID 113 (L): N 121.652 121.652 119.575 2.077 RESID 113 (L): HA 4.274 4.274 5.114 -0.840 RESID 113 (L): CA 49.340 49.340 54.434 -5.094 RESID 113 (L): CB 37.780 37.780 45.419 -7.639 RESID 113 (L): H 9.131 9.131 8.929 0.202 RESID 114 (L): N 124.996 124.996 114.127 10.869 RESID 114 (L): HA 4.768 4.768 4.677 0.091 RESID 114 (L): CA 50.230 50.230 54.087 -3.857 RESID 114 (L): CB 37.780 37.780 45.086 -7.306 RESID 114 (L): H 8.770 8.770 8.329 0.441 RESID 115 (F): N 125.100 125.100 113.422 11.678 RESID 115 (F): H 8.474 8.474 7.490 0.984 RESID 116 (Q): N 122.313 122.313 117.577 4.736 RESID 116 (Q): HA 3.894 3.894 4.239 -0.345 RESID 116 (Q): H 8.074 8.074 8.502 -0.428 RESID 117 (D): N 117.800 117.800 119.689 -1.889 RESID 117 (D): HA 4.948 4.948 4.854 0.094 RESID 117 (D): H 8.815 8.815 8.461 0.354 RESID 118 (E): N 126.573 126.573 125.895 0.678 RESID 118 (E): HA 3.708 3.708 4.148 -0.440 RESID 118 (E): H 9.228 9.228 8.393 0.835 RESID 119 (S): N 116.603 116.603 114.513 2.090 RESID 119 (S): H 8.842 8.842 8.067 0.775 RESID 120 (S): N 120.418 120.418 118.164 2.254 RESID 120 (S): HA 4.055 4.055 4.478 -0.423 RESID 120 (S): CA 58.870 58.870 60.488 -1.618 RESID 120 (S): CB 60.604 60.604 62.944 -2.340 RESID 120 (S): H 7.585 7.585 8.037 -0.452 RESID 121 (V): N 120.811 120.811 121.845 -1.034 RESID 121 (V): HA 2.784 2.784 4.113 -1.329 RESID 121 (V): CA 63.281 63.281 67.453 -4.172 RESID 121 (V): CB 27.795 27.795 31.814 -4.019 RESID 121 (V): H 7.278 7.278 7.934 -0.656 RESID 122 (Q): N 117.760 117.760 118.822 -1.062 RESID 122 (Q): HA 3.598 3.598 4.454 -0.856 RESID 122 (Q): H 7.085 7.085 8.150 -1.065 RESID 123 (A): N 120.859 120.859 122.935 -2.076 RESID 123 (A): HA 4.038 4.038 4.146 -0.108 RESID 123 (A): H 7.189 7.189 7.624 -0.435 RESID 124 (L): N 121.200 121.200 118.689 2.511 RESID 124 (L): HA 2.632 2.632 4.121 -1.489 RESID 124 (L): CA 54.190 54.190 57.237 -3.047 RESID 124 (L): CB 37.795 37.795 41.389 -3.594 RESID 124 (L): H 7.422 7.422 8.153 -0.731 RESID 125 (I): N 121.069 121.069 116.394 4.675 RESID 125 (I): HA 3.353 3.353 3.854 -0.501 RESID 125 (I): CA 62.708 62.708 64.230 -1.522 RESID 125 (I): H 7.998 7.998 7.526 0.472 RESID 126 (D): N 119.629 119.629 119.659 -0.030 RESID 126 (D): HA 4.268 4.268 4.576 -0.308 RESID 126 (D): CA 53.740 53.740 55.266 -1.526 RESID 126 (D): CB 37.669 37.669 41.512 -3.843 RESID 126 (D): H 8.093 8.093 7.766 0.327 RESID 127 (A): N 121.521 121.521 120.701 0.820 RESID 127 (A): HA 4.375 4.375 4.371 0.004 RESID 127 (A): CA 49.382 49.382 52.528 -3.146 RESID 127 (A): CB 17.572 17.572 18.570 -0.998 RESID 127 (A): H 7.401 7.401 7.613 -0.212 RESID 128 (C): N 117.604 117.604 116.101 1.503 RESID 128 (C): HA 4.513 4.513 4.949 -0.436 RESID 128 (C): CA 58.740 58.740 57.623 1.117 RESID 128 (C): CB 27.155 27.155 30.745 -3.590 RESID 128 (C): H 7.317 7.317 7.224 0.093 RESID 129 (I): N 121.508 121.508 121.306 0.202 RESID 129 (I): HA 4.278 4.278 4.335 -0.057 RESID 129 (I): CA 57.170 57.170 60.930 -3.760 RESID 129 (I): CB 37.118 37.118 38.338 -1.220 RESID 129 (I): H 8.959 8.959 8.175 0.784 RESID 130 (E): N 127.148 127.148 120.816 6.332 RESID 130 (E): HA 5.313 5.313 4.839 0.474 RESID 130 (E): CA 51.701 51.701 54.893 -3.192 RESID 130 (E): CB 28.511 28.511 33.218 -4.707 RESID 130 (E): H 8.393 8.393 8.373 0.020 RESID 131 (E): N 127.652 127.652 119.702 7.950 RESID 131 (E): HA 4.456 4.456 4.601 -0.145 RESID 131 (E): CA 53.082 53.082 54.746 -1.665 RESID 131 (E): CB 29.669 29.669 33.112 -3.443 RESID 131 (E): H 9.126 9.126 8.795 0.331 RESID 133 (G): N 104.859 104.859 106.549 -1.690 RESID 133 (G): CA 42.577 42.577 45.371 -2.794 RESID 133 (G): H 8.791 8.791 8.391 0.400 RESID 134 (K): N 122.658 122.658 116.716 5.942 RESID 134 (K): HA 4.407 4.407 5.039 -0.632 RESID 134 (K): CA 51.842 51.842 55.654 -3.812 RESID 134 (K): CB 33.345 33.345 34.272 -0.927 RESID 134 (K): H 7.808 7.808 7.216 0.592 RESID 135 (L): N 121.163 121.163 118.816 2.347 RESID 135 (L): H 8.109 8.109 7.931 0.178 RESID 136 (Y): N 117.663 117.663 118.333 -0.670 RESID 136 (Y): HA 5.690 5.690 5.353 0.337 RESID 136 (Y): CA 53.749 53.749 57.176 -3.427 RESID 136 (Y): CB 39.997 39.997 42.368 -2.371 RESID 136 (Y): H 8.893 8.893 8.321 0.572 RESID 137 (L): N 122.600 122.600 119.801 2.799 RESID 137 (L): HA 4.698 4.698 4.870 -0.172 RESID 137 (L): CA 50.890 50.890 53.090 -2.200 RESID 137 (L): CB 43.361 43.361 46.109 -2.748 RESID 137 (L): H 8.672 8.672 8.581 0.091 RESID 138 (C): N 122.716 122.716 118.532 4.184 RESID 138 (C): HA 4.979 4.979 5.293 -0.314 RESID 138 (C): CA 56.767 56.767 57.652 -0.885 RESID 138 (C): CB 25.374 25.374 29.505 -4.131 RESID 138 (C): H 8.351 8.351 8.343 0.008 RESID 139 (V): N 120.003 120.003 122.704 -2.701 RESID 139 (V): HA 4.358 4.358 4.448 -0.090 RESID 139 (V): CA 57.270 57.270 60.865 -3.595 RESID 139 (V): CB 32.351 32.351 35.346 -2.995 RESID 139 (V): H 8.504 8.504 8.710 -0.206 RESID 140 (S): N 117.330 117.330 119.034 -1.704 RESID 140 (S): HA 5.279 5.279 5.416 -0.137 RESID 140 (S): CA 54.327 54.327 57.302 -2.975 RESID 140 (S): CB 62.714 62.714 65.679 -2.965 RESID 140 (S): H 8.230 8.230 8.335 -0.105 RESID 141 (S): N 123.696 123.696 114.216 9.480 RESID 141 (S): H 9.237 9.237 8.991 0.246 RESID 142 (P): HA 4.152 4.152 4.535 -0.383 RESID 142 (P): CA 62.677 62.677 64.602 -1.925 RESID 142 (P): CB 29.152 29.152 31.792 -2.640 RESID 143 (T): N 104.358 104.358 110.049 -5.691 RESID 143 (T): H 7.663 7.663 7.918 -0.255 RESID 144 (I): N 125.490 125.490 123.118 2.372 RESID 144 (I): HA 4.176 4.176 4.677 -0.501 RESID 144 (I): CA 57.360 57.360 60.134 -2.774 RESID 144 (I): CB 36.030 36.030 41.640 -5.610 RESID 144 (I): H 7.465 7.465 7.682 -0.217 RESID 145 (K): N 125.943 125.943 128.440 -2.497 RESID 145 (K): HA 4.402 4.402 4.381 0.021 RESID 145 (K): CA 51.420 51.420 55.490 -4.070 RESID 145 (K): CB 29.784 29.784 32.575 -2.791 RESID 145 (K): H 8.266 8.266 8.352 -0.086 RESID 146 (D): N 123.335 123.335 120.099 3.236 RESID 146 (D): HA 3.794 3.794 4.596 -0.802 RESID 146 (D): CA 52.220 52.220 55.878 -3.658 RESID 146 (D): CB 36.573 36.573 41.114 -4.541 RESID 146 (D): H 8.676 8.676 8.401 0.275 RESID 147 (K): N 123.100 123.100 126.489 -3.389 RESID 147 (K): H 8.487 8.487 8.437 0.050 RESID 149 (V): N 124.600 124.600 116.851 7.749 RESID 149 (V): HA 4.626 4.626 4.625 0.001 RESID 149 (V): CB 29.903 29.903 35.587 -5.684 RESID 149 (V): H 9.108 9.108 8.893 0.215 RESID 150 (Q): N 124.500 124.500 126.186 -1.686 RESID 150 (Q): CB 26.432 26.432 29.534 -3.102 RESID 150 (Q): H 8.518 8.518 8.743 -0.225 RESID 151 (I): N 128.000 128.000 125.748 2.252 RESID 151 (I): CB 34.305 34.305 43.015 -8.710 RESID 151 (I): H 8.402 8.402 8.171 0.231 RESID 152 (R): N 127.200 127.200 121.755 5.445 RESID 152 (R): HA 5.146 5.146 4.938 0.208 RESID 152 (R): CA 49.680 49.680 53.814 -4.134 RESID 152 (R): CB 29.767 29.767 33.320 -3.553 RESID 152 (R): H 9.351 9.351 8.437 0.914 RESID 153 (P): HA 5.021 5.021 5.373 -0.352 RESID 153 (P): CA 59.003 59.003 61.827 -2.824 RESID 153 (P): CB 30.357 30.357 33.292 -2.935 RESID 154 (W): N 125.145 125.145 119.285 5.860 RESID 154 (W): HA 5.030 5.030 4.844 0.186 RESID 154 (W): CA 53.310 53.310 56.284 -2.974 RESID 154 (W): CB 29.024 29.024 32.895 -3.871 RESID 154 (W): H 10.691 10.691 7.683 3.008 RESID 155 (N): N 129.000 129.000 121.814 7.186 RESID 155 (N): HA 4.451 4.451 4.821 -0.370 RESID 155 (N): CA 49.450 49.450 50.947 -1.497 RESID 155 (N): CB 35.636 35.636 37.786 -2.150 RESID 155 (N): H 8.148 8.148 7.323 0.825 RESID 156 (L): N 124.700 124.700 118.866 5.834 RESID 156 (L): HA 4.121 4.121 4.681 -0.560 RESID 156 (L): CA 54.280 54.280 56.456 -2.176 RESID 156 (L): CB 38.090 38.090 40.538 -2.448 RESID 156 (L): H 8.275 8.275 8.572 -0.297 RESID 157 (S): N 113.315 113.315 113.080 0.235 RESID 157 (S): HA 4.210 4.210 4.465 -0.255 RESID 157 (S): CA 57.310 57.310 59.478 -2.168 RESID 157 (S): CB 60.121 60.121 63.562 -3.441 RESID 157 (S): H 8.505 8.505 7.777 0.728 RESID 158 (D): N 120.177 120.177 121.693 -1.516 RESID 158 (D): HA 4.830 4.830 4.786 0.044 RESID 158 (D): CA 52.414 52.414 55.281 -2.867 RESID 158 (D): CB 37.319 37.319 40.833 -3.514 RESID 158 (D): H 7.715 7.715 7.772 -0.057 RESID 159 (S): N 112.200 112.200 113.777 -1.577 RESID 159 (S): HA 4.420 4.420 4.515 -0.095 RESID 159 (S): CA 57.730 57.730 61.152 -3.422 RESID 159 (S): CB 61.028 61.028 63.985 -2.957 RESID 159 (S): H 7.582 7.582 7.626 -0.044 RESID 160 (D): N 119.564 119.564 120.255 -0.691 RESID 160 (D): HA 5.259 5.259 4.914 0.345 RESID 160 (D): CA 51.530 51.530 53.531 -2.001 RESID 160 (D): CB 43.621 43.621 42.830 0.791 RESID 160 (D): H 7.300 7.300 7.435 -0.135 RESID 161 (F): N 121.500 121.500 125.162 -3.662 RESID 161 (F): HA 4.569 4.569 5.034 -0.465 RESID 161 (F): CB 38.575 38.575 40.041 -1.466 RESID 161 (F): H 8.699 8.699 8.571 0.128 RESID 162 (V): N 129.301 129.301 125.020 4.281 RESID 162 (V): HA 3.832 3.832 4.120 -0.288 RESID 162 (V): CA 58.855 58.855 61.896 -3.041 RESID 162 (V): CB 28.671 28.671 33.471 -4.800 RESID 162 (V): H 8.020 8.020 8.600 -0.580 RESID 163 (M): N 128.410 128.410 123.744 4.666 RESID 163 (M): HA 3.818 3.818 4.719 -0.901 RESID 163 (M): CA 53.767 53.767 55.829 -2.062 RESID 163 (M): CB 31.896 31.896 35.146 -3.250 RESID 163 (M): H 7.214 7.214 8.808 -1.594 RESID 164 (D): N 116.727 116.727 117.826 -1.099 RESID 164 (D): HA 4.582 4.582 4.816 -0.234 RESID 164 (D): CB 38.718 38.718 43.349 -4.631 RESID 164 (D): H 7.721 7.721 7.860 -0.139 RESID 166 (S): N 116.619 116.619 114.923 1.696 RESID 166 (S): HA 4.194 4.194 4.299 -0.105 RESID 166 (S): CA 56.808 56.808 60.012 -3.204 RESID 166 (S): CB 60.731 60.731 63.342 -2.611 RESID 166 (S): H 8.310 8.310 8.036 0.274 RESID 167 (Q): N 121.164 121.164 117.763 3.401 RESID 167 (Q): HA 4.612 4.612 4.690 -0.078 RESID 167 (Q): CB 26.455 26.455 29.975 -3.520 RESID 167 (Q): H 6.936 6.936 7.486 -0.550 RESID 168 (P): HA 4.191 4.191 4.429 -0.238 RESID 168 (P): CA 58.869 58.869 63.136 -4.267 RESID 168 (P): CB 28.862 28.862 31.986 -3.124 RESID 169 (L): N 123.552 123.552 116.519 7.033 RESID 169 (L): HA 3.758 3.758 3.969 -0.211 RESID 169 (L): CA 51.798 51.798 55.107 -3.309 RESID 169 (L): CB 37.603 37.603 40.190 -2.587 RESID 169 (L): H 8.168 8.168 7.827 0.341 RESID 170 (D): N 125.918 125.918 118.976 6.942 RESID 170 (D): H 8.414 8.414 7.865 0.549 RESID 171 (P): HA 4.082 4.082 4.521 -0.439 RESID 171 (P): CA 62.190 62.190 65.066 -2.876 RESID 171 (P): CB 29.457 29.457 32.024 -2.567 RESID 172 (R): N 114.928 114.928 116.576 -1.648 RESID 172 (R): HA 4.050 4.050 4.360 -0.310 RESID 172 (R): CA 54.401 54.401 57.066 -2.665 RESID 172 (R): CB 26.160 26.160 29.763 -3.603 RESID 172 (R): H 7.914 7.914 8.770 -0.856 RESID 173 (K): N 117.412 117.412 117.067 0.345 RESID 173 (K): HA 3.282 3.282 4.583 -1.301 RESID 173 (K): CA 52.416 52.416 55.040 -2.624 RESID 173 (K): CB 30.367 30.367 33.561 -3.194 RESID 173 (K): H 7.401 7.401 8.000 -0.599 RESID 174 (T): N 116.695 116.695 116.353 0.342 RESID 174 (T): HA 5.483 5.483 4.537 0.946 RESID 174 (T): CA 58.529 58.529 62.006 -3.477 RESID 174 (T): CB 66.690 66.690 71.541 -4.851 RESID 174 (T): H 6.913 6.913 7.335 -0.422 RESID 175 (I): N 119.419 119.419 121.268 -1.849 RESID 175 (I): HA 5.138 5.138 4.809 0.329 RESID 175 (I): CA 56.590 56.590 59.998 -3.408 RESID 175 (I): CB 36.499 36.499 42.452 -5.953 RESID 175 (I): H 9.448 9.448 9.004 0.444 RESID 176 (F): N 124.147 124.147 125.362 -1.215 RESID 176 (F): HA 4.932 4.932 5.160 -0.228 RESID 176 (F): CA 53.947 53.947 55.859 -1.912 RESID 176 (F): CB 39.305 39.305 42.643 -3.338 RESID 176 (F): H 9.429 9.429 9.410 0.019 RESID 177 (V): N 126.730 126.730 123.425 3.305 RESID 177 (V): HA 4.809 4.809 4.499 0.310 RESID 177 (V): CA 56.758 56.758 60.389 -3.631 RESID 177 (V): CB 29.783 29.783 34.999 -5.216 RESID 177 (V): H 8.108 8.108 8.626 -0.518 RESID 178 (G): N 114.008 114.008 113.245 0.763 RESID 178 (G): CA 41.570 41.570 43.401 -1.831 RESID 178 (G): H 9.031 9.031 8.438 0.593 RESID 179 (G): N 111.427 111.427 107.679 3.748 RESID 179 (G): CA 43.020 43.020 44.617 -1.597 RESID 179 (G): H 8.126 8.126 8.239 -0.113 RESID 180 (V): N 120.317 120.317 118.318 1.999 RESID 180 (V): HA 3.313 3.313 4.559 -1.246 RESID 180 (V): CA 57.720 57.720 59.014 -1.294 RESID 180 (V): CB 29.608 29.608 32.244 -2.636 RESID 180 (V): H 6.852 6.852 8.029 -1.177 RESID 181 (P): HA 4.234 4.234 4.535 -0.301 RESID 181 (P): CA 59.748 59.748 62.758 -3.010 RESID 182 (R): N 124.337 124.337 117.005 7.332 RESID 182 (R): H 8.691 8.691 8.440 0.251 RESID 183 (P): HA 4.396 4.396 4.461 -0.065 RESID 183 (P): CA 60.670 60.670 63.136 -2.466 RESID 183 (P): CB 28.825 28.825 32.238 -3.413 RESID 184 (L): N 121.200 121.200 118.410 2.790 RESID 184 (L): HA 3.862 3.862 4.712 -0.850 RESID 184 (L): CA 53.230 53.230 53.922 -0.692 RESID 184 (L): CB 40.411 40.411 43.140 -2.729 RESID 184 (L): H 7.450 7.450 8.093 -0.643 RESID 185 (R): N 124.000 124.000 116.906 7.094 RESID 185 (R): HA 4.464 4.464 4.704 -0.240 RESID 185 (R): H 8.376 8.376 8.329 0.047 RESID 186 (A): N 125.906 125.906 123.204 2.702 RESID 186 (A): HA 3.541 3.541 4.228 -0.687 RESID 186 (A): CA 54.006 54.006 53.956 0.050 RESID 186 (A): CB 14.801 14.801 18.380 -3.579 RESID 186 (A): H 8.547 8.547 8.651 -0.104 RESID 187 (V): N 116.224 116.224 118.570 -2.346 RESID 187 (V): HA 2.954 2.954 3.321 -0.367 RESID 187 (V): CA 60.592 60.592 65.990 -5.397 RESID 187 (V): CB 27.573 27.573 31.564 -3.991 RESID 187 (V): H 8.699 8.699 7.703 0.996 RESID 188 (E): N 120.948 120.948 118.847 2.101 RESID 188 (E): HA 3.587 3.587 3.871 -0.284 RESID 188 (E): CA 55.458 55.458 58.920 -3.462 RESID 188 (E): CB 26.318 26.318 28.859 -2.541 RESID 188 (E): H 6.125 6.125 7.887 -1.762 RESID 189 (L): N 119.955 119.955 116.325 3.630 RESID 189 (L): HA 3.699 3.699 4.459 -0.760 RESID 189 (L): CA 54.909 54.909 56.887 -1.978 RESID 189 (L): CB 38.017 38.017 41.270 -3.253 RESID 189 (L): H 7.536 7.536 7.227 0.309 RESID 190 (A): N 118.791 118.791 122.784 -3.993 RESID 190 (A): HA 3.565 3.565 4.276 -0.711 RESID 190 (A): CA 52.506 52.506 54.793 -2.287 RESID 190 (A): CB 15.577 15.577 18.671 -3.094 RESID 190 (A): H 8.121 8.121 7.690 0.431 RESID 191 (M): N 116.393 116.393 116.692 -0.299 RESID 191 (M): HA 3.875 3.875 4.179 -0.304 RESID 191 (M): CA 55.763 55.763 57.945 -2.182 RESID 191 (M): CB 29.141 29.141 32.393 -3.252 RESID 191 (M): H 7.827 7.827 7.989 -0.162 RESID 192 (I): N 121.222 121.222 116.999 4.223 RESID 192 (I): HA 3.548 3.548 3.835 -0.287 RESID 192 (I): CA 62.245 62.245 64.156 -1.911 RESID 192 (I): CB 36.148 36.148 37.569 -1.421 RESID 192 (I): H 8.189 8.189 7.441 0.749 RESID 193 (M): N 116.171 116.171 117.031 -0.860 RESID 193 (M): HA 4.331 4.331 4.366 -0.035 RESID 193 (M): CA 54.085 54.085 55.955 -1.870 RESID 193 (M): CB 28.849 28.849 30.709 -1.860 RESID 193 (M): H 7.632 7.632 7.636 -0.004 RESID 194 (D): N 122.971 122.971 117.959 5.012 RESID 194 (D): HA 4.231 4.231 4.700 -0.469 RESID 194 (D): CA 55.322 55.322 53.986 1.335 RESID 194 (D): CB 40.060 40.060 41.431 -1.371 RESID 194 (D): H 8.802 8.802 7.621 1.181 RESID 195 (R): N 119.387 119.387 119.550 -0.163 RESID 195 (R): HA 3.933 3.933 4.189 -0.256 RESID 195 (R): CA 55.770 55.770 57.631 -1.861 RESID 195 (R): CB 27.078 27.078 30.892 -3.814 RESID 195 (R): H 7.796 7.796 8.159 -0.363 RESID 196 (L): N 118.014 118.014 112.565 5.449 RESID 196 (L): HA 3.764 3.764 4.417 -0.653 RESID 196 (L): CA 54.450 54.450 55.320 -0.870 RESID 196 (L): CB 39.829 39.829 43.027 -3.198 RESID 196 (L): H 7.176 7.176 7.264 -0.088 RESID 197 (Y): N 115.117 115.117 117.889 -2.772 RESID 197 (Y): HA 4.784 4.784 4.824 -0.040 RESID 197 (Y): CA 55.120 55.120 55.677 -0.557 RESID 197 (Y): CB 39.360 39.360 38.472 0.888 RESID 197 (Y): H 7.941 7.941 7.182 0.759 RESID 198 (G): N 111.692 111.692 107.888 3.804 RESID 198 (G): CA 41.330 41.330 45.598 -4.268 RESID 198 (G): H 8.070 8.070 7.806 0.264 RESID 199 (G): N 100.236 100.236 108.271 -8.035 RESID 199 (G): CA 44.419 44.419 44.482 -0.063 RESID 199 (G): H 7.755 7.755 8.429 -0.674 RESID 200 (V): N 122.179 122.179 118.086 4.093 RESID 200 (V): HA 3.694 3.694 3.487 0.207 RESID 200 (V): CA 61.621 61.621 63.110 -1.489 RESID 200 (V): CB 29.141 29.141 32.695 -3.554 RESID 200 (V): H 8.087 8.087 7.355 0.732 RESID 201 (C): N 121.071 121.071 127.455 -6.384 RESID 201 (C): HA 4.943 4.943 4.802 0.141 RESID 201 (C): CA 53.821 53.821 58.447 -4.626 RESID 201 (C): CB 26.777 26.777 30.637 -3.860 RESID 201 (C): H 9.177 9.177 8.570 0.607 RESID 202 (Y): N 127.927 127.927 120.015 7.912 RESID 202 (Y): HA 5.190 5.190 4.711 0.479 RESID 202 (Y): CA 54.430 54.430 56.489 -2.059 RESID 202 (Y): CB 39.657 39.657 41.580 -1.923 RESID 202 (Y): H 7.748 7.748 7.924 -0.176 RESID 203 (A): N 128.633 128.633 124.062 4.571 RESID 203 (A): HA 4.668 4.668 3.854 0.814 RESID 203 (A): CA 47.838 47.838 51.076 -3.238 RESID 203 (A): CB 20.030 20.030 21.415 -1.385 RESID 203 (A): H 8.135 8.135 7.389 0.746 RESID 204 (G): N 107.366 107.366 104.948 2.418 RESID 204 (G): CA 41.300 41.300 45.654 -4.354 RESID 204 (G): H 8.798 8.798 8.167 0.631 RESID 205 (I): N 122.700 122.700 120.684 2.016 RESID 205 (I): CB 36.207 36.207 38.992 -2.785 RESID 205 (I): H 8.882 8.882 8.133 0.749 RESID 206 (D): N 129.550 129.550 125.726 3.824 RESID 206 (D): HA 4.524 4.524 4.533 -0.009 RESID 206 (D): CA 51.810 51.810 56.064 -4.254 RESID 206 (D): CB 37.485 37.485 42.416 -4.931 RESID 206 (D): H 8.765 8.765 8.407 0.358 RESID 207 (T): N 113.305 113.305 113.480 -0.175 RESID 207 (T): HA 4.678 4.678 4.827 -0.149 RESID 207 (T): CB 69.251 69.251 72.491 -3.240 RESID 207 (T): H 8.111 8.111 8.017 0.094 RESID 208 (D): N 123.334 123.334 121.618 1.716 RESID 208 (D): HA 4.710 4.710 5.120 -0.410 RESID 208 (D): CA 49.620 49.620 51.227 -1.607 RESID 208 (D): CB 39.160 39.160 42.973 -3.813 RESID 208 (D): H 8.576 8.576 8.777 -0.201 RESID 210 (E): N 118.451 118.451 118.682 -0.231 RESID 210 (E): HA 4.204 4.204 4.116 0.088 RESID 210 (E): CA 55.334 55.334 58.372 -3.038 RESID 210 (E): CB 27.248 27.248 29.973 -2.725 RESID 210 (E): H 7.798 7.798 8.322 -0.524 RESID 211 (L): N 119.247 119.247 111.484 7.763 RESID 211 (L): HA 4.332 4.332 4.493 -0.161 RESID 211 (L): CA 51.248 51.248 53.429 -2.181 RESID 211 (L): H 9.677 9.677 7.338 2.339 RESID 212 (K): N 120.800 120.800 118.109 2.691 RESID 212 (K): HA 4.019 4.019 4.014 0.005 RESID 212 (K): CA 53.652 53.652 57.728 -4.076 RESID 212 (K): H 8.105 8.105 8.243 -0.138 RESID 213 (Y): N 118.900 118.900 117.391 1.509 RESID 213 (Y): H 7.305 7.305 7.460 -0.155 RESID 215 (K): N 119.800 119.800 120.760 -0.960 RESID 215 (K): HA 4.299 4.299 4.465 -0.166 RESID 215 (K): CA 52.560 52.560 55.123 -2.563 RESID 215 (K): H 8.364 8.364 7.970 0.394 RESID 216 (G): N 109.618 109.618 108.481 1.137 RESID 216 (G): CA 42.820 42.820 44.511 -1.691 RESID 216 (G): H 8.190 8.190 7.663 0.527 RESID 217 (A): N 121.816 121.816 121.543 0.273 RESID 217 (A): HA 4.922 4.922 4.025 0.897 RESID 217 (A): H 7.476 7.476 8.263 -0.787 RESID 218 (G): N 107.137 107.137 105.652 1.485 RESID 218 (G): CA 42.437 42.437 45.392 -2.955 RESID 218 (G): H 8.489 8.489 8.551 -0.062 RESID 219 (R): N 119.609 119.609 116.415 3.194 RESID 219 (R): HA 5.478 5.478 5.010 0.468 RESID 219 (R): CA 51.409 51.409 55.220 -3.811 RESID 219 (R): CB 32.440 32.440 34.517 -2.076 RESID 219 (R): H 9.024 9.024 8.999 0.025 RESID 220 (V): N 119.200 119.200 119.419 -0.219 RESID 220 (V): HA 4.502 4.502 4.575 -0.073 RESID 220 (V): CA 57.918 57.918 60.231 -2.313 RESID 220 (V): H 8.156 8.156 8.526 -0.370 RESID 221 (A): N 130.527 130.527 128.647 1.880 RESID 221 (A): HA 5.161 5.161 4.952 0.209 RESID 221 (A): CA 47.750 47.750 51.023 -3.272 RESID 221 (A): CB 19.901 19.901 21.077 -1.176 RESID 221 (A): H 9.078 9.078 8.850 0.228 RESID 222 (F): N 121.051 121.051 118.966 2.085 RESID 222 (F): HA 5.479 5.479 4.804 0.675 RESID 222 (F): CA 53.880 53.880 57.216 -3.336 RESID 222 (F): CB 40.178 40.178 41.143 -0.965 RESID 222 (F): H 8.490 8.490 8.259 0.231 RESID 223 (S): N 114.321 114.321 115.119 -0.798 RESID 223 (S): HA 4.476 4.476 3.083 1.393 RESID 223 (S): CA 54.827 54.827 56.961 -2.134 RESID 223 (S): CB 61.726 61.726 63.925 -2.199 RESID 223 (S): H 10.068 10.068 8.583 1.485 RESID 224 (N): N 117.366 117.366 120.047 -2.681 RESID 224 (N): HA 4.953 4.953 4.572 0.381 RESID 224 (N): CA 49.240 49.240 55.538 -6.298 RESID 224 (N): H 7.305 7.305 8.608 -1.303 RESID 226 (Q): N 119.965 119.965 120.437 -0.472 RESID 226 (Q): HA 3.862 3.862 3.924 -0.062 RESID 226 (Q): CA 57.061 57.061 58.664 -1.603 RESID 226 (Q): CB 24.752 24.752 28.576 -3.824 RESID 226 (Q): H 8.208 8.208 8.829 -0.621 RESID 227 (S): N 120.310 120.310 113.665 6.645 RESID 227 (S): HA 3.903 3.903 4.354 -0.451 RESID 227 (S): CA 60.013 60.013 61.156 -1.143 RESID 227 (S): CB 60.731 60.731 63.302 -2.571 RESID 227 (S): H 8.440 8.440 8.374 0.066 RESID 228 (Y): N 119.894 119.894 120.921 -1.027 RESID 228 (Y): HA 2.977 2.977 4.041 -1.064 RESID 228 (Y): CA 57.780 57.780 59.627 -1.847 RESID 228 (Y): CB 35.028 35.028 37.936 -2.908 RESID 228 (Y): H 6.301 6.301 8.043 -1.742 RESID 229 (I): N 118.643 118.643 120.394 -1.751 RESID 229 (I): HA 3.204 3.204 3.180 0.024 RESID 229 (I): CA 59.746 59.746 62.248 -2.502 RESID 229 (I): CB 33.988 33.988 36.147 -2.159 RESID 229 (I): H 8.218 8.218 7.011 1.207 RESID 230 (A): N 125.700 125.700 121.496 4.204 RESID 230 (A): HA 3.739 3.739 3.988 -0.249 RESID 230 (A): H 7.749 7.749 7.823 -0.074 RESID 231 (A): N 121.943 121.943 118.481 3.462 RESID 231 (A): HA 2.786 2.786 3.490 -0.704 RESID 231 (A): CA 51.540 51.540 53.477 -1.937 RESID 231 (A): CB 15.400 15.400 19.352 -3.952 RESID 231 (A): H 6.989 6.989 6.957 0.032 RESID 232 (I): N 111.341 111.341 117.436 -6.095 RESID 232 (I): HA 3.501 3.501 3.854 -0.353 RESID 232 (I): CA 59.987 59.987 62.727 -2.740 RESID 232 (I): CB 34.285 34.285 38.266 -3.981 RESID 232 (I): H 7.514 7.514 7.981 -0.467 RESID 233 (S): N 117.067 117.067 114.336 2.731 RESID 233 (S): HA 4.007 4.007 4.503 -0.496 RESID 233 (S): CA 57.955 57.955 57.991 -0.036 RESID 233 (S): CB 60.090 60.090 63.131 -3.041 RESID 233 (S): H 7.786 7.786 7.300 0.486 RESID 234 (A): N 125.212 125.212 124.660 0.552 RESID 234 (A): HA 4.218 4.218 4.383 -0.165 RESID 234 (A): CA 50.332 50.332 51.351 -1.019 RESID 234 (A): CB 16.181 16.181 18.662 -2.481 RESID 234 (A): H 7.058 7.058 7.341 -0.283 RESID 235 (R): N 115.145 115.145 121.925 -6.780 RESID 235 (R): HA 3.657 3.657 3.910 -0.253 RESID 235 (R): CA 57.898 57.898 55.347 2.551 RESID 235 (R): CB 26.803 26.803 28.326 -1.523 RESID 235 (R): H 7.294 7.294 7.039 0.255 RESID 236 (F): N 117.855 117.855 122.146 -4.291 RESID 236 (F): HA 5.560 5.560 4.168 1.392 RESID 236 (F): CA 53.134 53.134 59.267 -6.133 RESID 236 (F): CB 38.926 38.926 37.207 1.719 RESID 236 (F): H 8.324 8.324 8.444 -0.120 RESID 237 (V): N 121.353 121.353 121.955 -0.602 RESID 237 (V): HA 4.219 4.219 4.256 -0.037 RESID 237 (V): CA 57.420 57.420 60.632 -3.212 RESID 237 (V): CB 32.989 32.989 35.795 -2.807 RESID 237 (V): H 8.651 8.651 8.234 0.417 RESID 238 (Q): N 127.520 127.520 122.787 4.733 RESID 238 (Q): HA 4.313 4.313 4.325 -0.012 RESID 238 (Q): CA 51.860 51.860 56.439 -4.579 RESID 238 (Q): CB 25.171 25.171 28.210 -3.039 RESID 238 (Q): H 8.521 8.521 8.511 0.011 RESID 239 (L): N 129.257 129.257 128.168 1.089 RESID 239 (L): HA 4.196 4.196 4.624 -0.428 RESID 239 (L): CA 51.580 51.580 55.011 -3.431 RESID 239 (L): CB 39.241 39.241 45.310 -6.069 RESID 239 (L): H 8.990 8.990 8.317 0.673 RESID 240 (Q): N 123.621 123.621 124.272 -0.651 RESID 240 (Q): HA 5.048 5.048 4.873 0.175 RESID 240 (Q): CA 51.548 51.548 54.688 -3.140 RESID 240 (Q): CB 27.620 27.620 29.895 -2.275 RESID 240 (Q): H 7.821 7.821 8.467 -0.646 RESID 241 (H): N 125.123 125.123 124.890 0.233 RESID 241 (H): HA 4.385 4.385 4.622 -0.237 RESID 241 (H): CA 53.950 53.950 56.322 -2.372 RESID 241 (H): CB 29.706 29.706 31.783 -2.077 RESID 241 (H): H 8.327 8.327 8.302 0.025 RESID 244 (I): N 122.800 122.800 119.382 3.418 RESID 244 (I): HA 3.813 3.813 4.167 -0.354 RESID 244 (I): CA 58.200 58.200 60.805 -2.605 RESID 244 (I): CB 35.039 35.039 37.908 -2.869 RESID 244 (I): H 8.075 8.075 7.855 0.220 RESID 245 (D): N 129.002 129.002 124.214 4.788 RESID 245 (D): HA 5.132 5.132 4.717 0.415 RESID 245 (D): CA 50.628 50.628 55.438 -4.810 RESID 245 (D): CB 38.310 38.310 42.729 -4.419 RESID 245 (D): H 8.231 8.231 8.867 -0.636 RESID 246 (K): N 125.106 125.106 117.240 7.866 RESID 246 (K): HA 4.475 4.475 4.514 -0.039 RESID 246 (K): CA 51.812 51.812 56.273 -4.460 RESID 246 (K): CB 33.996 33.996 33.107 0.889 RESID 246 (K): H 8.498 8.498 8.253 0.245 RESID 247 (R): N 128.309 128.309 120.950 7.359 RESID 247 (R): HA 4.716 4.716 4.682 0.034 RESID 247 (R): CA 53.080 53.080 56.377 -3.297 RESID 247 (R): CB 28.187 28.187 31.391 -3.204 RESID 247 (R): H 8.446 8.446 8.027 0.419 RESID 248 (V): N 121.880 121.880 124.907 -3.027 RESID 248 (V): HA 4.810 4.810 4.475 0.335 RESID 248 (V): CA 56.320 56.320 60.385 -4.065 RESID 248 (V): CB 30.494 30.494 36.383 -5.889 RESID 248 (V): H 9.013 9.013 8.720 0.293 RESID 249 (E): N 122.036 122.036 127.620 -5.584 RESID 249 (E): HA 4.421 4.421 4.450 -0.029 RESID 249 (E): CA 51.500 51.500 54.712 -3.212 RESID 249 (E): CB 29.500 29.500 31.933 -2.433 RESID 249 (E): H 8.071 8.071 8.140 -0.069 RESID 250 (V): N 124.823 124.823 123.473 1.350 RESID 250 (V): HA 5.013 5.013 4.685 0.328 RESID 250 (V): CA 57.420 57.420 61.098 -3.678 RESID 250 (V): CB 31.083 31.083 34.390 -3.307 RESID 250 (V): H 8.864 8.864 8.459 0.405 RESID 251 (K): N 124.108 124.108 124.500 -0.392 RESID 251 (K): HA 4.856 4.856 4.971 -0.115 RESID 251 (K): CA 50.475 50.475 52.959 -2.484 RESID 251 (K): CB 31.807 31.807 35.082 -3.275 RESID 251 (K): H 8.793 8.793 8.096 0.697 RESID 253 (Y): N 125.100 125.100 124.942 0.158 RESID 253 (Y): HA 4.292 4.292 4.512 -0.220 RESID 253 (Y): CA 56.520 56.520 59.321 -2.801 RESID 253 (Y): CB 36.872 36.872 40.765 -3.893 RESID 253 (Y): H 8.458 8.458 8.326 0.132 N HA C CA CB H RESID 58 (E): 2.660 ----- ----- ----- ----- 0.415 RESID 59 (R): 1.126 ----- ----- ----- ----- -0.342 RESID 60 (V): 0.398 0.234 ----- -3.949 -2.326 -0.424 RESID 61 (E): 1.350 -0.179 ----- -3.103 -2.961 -0.192 RESID 62 (R): -1.623 -0.365 ----- -2.994 -1.428 0.369 RESID 63 (Y): 3.977 0.767 ----- -1.812 1.471 0.612 RESID 64 (S): -6.019 ----- ----- ----- ----- 0.144 RESID 65 (R): 0.090 0.162 ----- -0.428 ----- 0.728 RESID 66 (K): -0.220 0.824 ----- -5.158 ----- 1.123 RESID 67 (V): 1.934 -0.420 ----- -2.997 -0.687 0.349 RESID 68 (F): -0.705 ----- ----- ----- -4.702 -1.676 RESID 69 (V): 5.629 0.379 ----- -4.516 -4.826 0.311 RESID 70 (G): -0.153 ----- ----- -4.567 ----- 0.664 RESID 71 (G): -0.245 ----- ----- -1.918 ----- 0.200 RESID 72 (L): -1.331 -0.108 ----- -3.287 -3.465 0.576 RESID 74 (P): ----- 0.104 ----- -3.346 ----- ----- RESID 75 (D): -1.930 -0.465 ----- -3.936 -5.970 0.099 RESID 76 (I): -4.109 0.566 ----- -4.876 ----- -0.288 RESID 77 (D): -2.604 -0.180 ----- -4.971 -1.891 -0.444 RESID 78 (E): -3.617 -0.228 ----- -2.293 -1.257 -0.522 RESID 79 (D): 2.268 -0.138 ----- ----- ----- 0.080 RESID 80 (E): 4.231 0.117 ----- -3.498 -2.667 0.870 RESID 81 (I): 4.389 -0.285 ----- 0.552 -2.280 1.244 RESID 82 (T): -0.252 -0.451 ----- -1.678 -2.937 0.292 RESID 83 (A): 0.820 -0.316 ----- -1.307 -3.380 0.777 RESID 84 (S): -1.561 -0.231 ----- -1.852 -3.089 0.238 RESID 85 (F): -5.305 -0.026 ----- 1.955 ----- -0.524 RESID 86 (R): 2.901 ----- ----- ----- ----- 0.610 RESID 87 (R): 1.382 ----- ----- ----- ----- 0.077 RESID 88 (F): -0.076 0.011 ----- 0.182 -4.009 -0.226 RESID 89 (G): 3.322 ----- ----- ----- ----- -0.273 RESID 90 (P): ----- -0.392 ----- -2.346 -3.508 ----- RESID 91 (L): 1.876 -0.009 ----- -1.390 -4.564 -0.335 RESID 92 (I): -3.875 -0.353 ----- -3.022 -1.800 -1.056 RESID 93 (V): 2.984 -0.119 ----- ----- ----- 0.351 RESID 94 (D): 4.288 -0.083 ----- ----- -1.660 0.709 RESID 95 (W): -1.017 -0.588 ----- ----- ----- 0.087 RESID 98 (K): 3.974 ----- ----- ----- ----- 0.030 RESID 100 (E): -1.988 ----- ----- ----- ----- -0.612 RESID 105 (F): -1.610 ----- ----- ----- ----- 0.970 RESID 108 (K): 2.100 ----- ----- ----- ----- 0.328 RESID 109 (G): -1.368 ----- ----- -2.750 ----- -0.298 RESID 110 (Y): -3.250 0.384 ----- -2.758 -1.389 -0.446 RESID 111 (A): -0.074 -0.579 ----- -3.781 -3.246 0.100 RESID 112 (F): -3.645 ----- ----- ----- ----- 0.643 RESID 113 (L): 2.077 -0.840 ----- -5.094 -7.639 0.202 RESID 114 (L): 10.869 0.091 ----- -3.857 -7.306 0.441 RESID 115 (F): 11.678 ----- ----- ----- ----- 0.984 RESID 116 (Q): 4.736 -0.345 ----- ----- ----- -0.428 RESID 117 (D): -1.889 0.094 ----- ----- ----- 0.354 RESID 118 (E): 0.678 -0.440 ----- ----- ----- 0.835 RESID 119 (S): 2.090 ----- ----- ----- ----- 0.775 RESID 120 (S): 2.254 -0.423 ----- -1.618 -2.340 -0.452 RESID 121 (V): -1.034 -1.329 ----- -4.172 -4.019 -0.656 RESID 122 (Q): -1.062 -0.856 ----- ----- ----- -1.065 RESID 123 (A): -2.076 -0.108 ----- ----- ----- -0.435 RESID 124 (L): 2.511 -1.489 ----- -3.047 -3.594 -0.731 RESID 125 (I): 4.675 -0.501 ----- -1.522 ----- 0.472 RESID 126 (D): -0.030 -0.308 ----- -1.526 -3.843 0.327 RESID 127 (A): 0.820 0.004 ----- -3.146 -0.998 -0.212 RESID 128 (C): 1.503 -0.436 ----- 1.117 -3.590 0.093 RESID 129 (I): 0.202 -0.057 ----- -3.760 -1.220 0.784 RESID 130 (E): 6.332 0.474 ----- -3.192 -4.707 0.020 RESID 131 (E): 7.950 -0.145 ----- -1.665 -3.443 0.331 RESID 133 (G): -1.690 ----- ----- -2.794 ----- 0.400 RESID 134 (K): 5.942 -0.632 ----- -3.812 -0.927 0.592 RESID 135 (L): 2.347 ----- ----- ----- ----- 0.178 RESID 136 (Y): -0.670 0.337 ----- -3.427 -2.371 0.572 RESID 137 (L): 2.799 -0.172 ----- -2.200 -2.748 0.091 RESID 138 (C): 4.184 -0.314 ----- -0.885 -4.131 0.008 RESID 139 (V): -2.701 -0.090 ----- -3.595 -2.995 -0.206 RESID 140 (S): -1.704 -0.137 ----- -2.975 -2.965 -0.105 RESID 141 (S): 9.480 ----- ----- ----- ----- 0.246 RESID 142 (P): ----- -0.383 ----- -1.925 -2.640 ----- RESID 143 (T): -5.691 ----- ----- ----- ----- -0.255 RESID 144 (I): 2.372 -0.501 ----- -2.774 -5.610 -0.217 RESID 145 (K): -2.497 0.021 ----- -4.070 -2.791 -0.086 RESID 146 (D): 3.236 -0.802 ----- -3.658 -4.541 0.275 RESID 147 (K): -3.389 ----- ----- ----- ----- 0.050 RESID 149 (V): 7.749 0.001 ----- ----- -5.684 0.215 RESID 150 (Q): -1.686 ----- ----- ----- -3.102 -0.225 RESID 151 (I): 2.252 ----- ----- ----- -8.710 0.231 RESID 152 (R): 5.445 0.208 ----- -4.134 -3.553 0.914 RESID 153 (P): ----- -0.352 ----- -2.824 -2.935 ----- RESID 154 (W): 5.860 0.186 ----- -2.974 -3.871 3.008 RESID 155 (N): 7.186 -0.370 ----- -1.497 -2.150 0.825 RESID 156 (L): 5.834 -0.560 ----- -2.176 -2.448 -0.297 RESID 157 (S): 0.235 -0.255 ----- -2.168 -3.441 0.728 RESID 158 (D): -1.516 0.044 ----- -2.867 -3.514 -0.057 RESID 159 (S): -1.577 -0.095 ----- -3.422 -2.957 -0.044 RESID 160 (D): -0.691 0.345 ----- -2.001 0.791 -0.135 RESID 161 (F): -3.662 -0.465 ----- ----- -1.466 0.128 RESID 162 (V): 4.281 -0.288 ----- -3.041 -4.800 -0.580 RESID 163 (M): 4.666 -0.901 ----- -2.062 -3.250 -1.594 RESID 164 (D): -1.099 -0.234 ----- ----- -4.631 -0.139 RESID 166 (S): 1.696 -0.105 ----- -3.204 -2.611 0.274 RESID 167 (Q): 3.401 -0.078 ----- ----- -3.520 -0.550 RESID 168 (P): ----- -0.238 ----- -4.267 -3.124 ----- RESID 169 (L): 7.033 -0.211 ----- -3.309 -2.587 0.341 RESID 170 (D): 6.942 ----- ----- ----- ----- 0.549 RESID 171 (P): ----- -0.439 ----- -2.876 -2.567 ----- RESID 172 (R): -1.648 -0.310 ----- -2.665 -3.603 -0.856 RESID 173 (K): 0.345 -1.301 ----- -2.624 -3.194 -0.599 RESID 174 (T): 0.342 0.946 ----- -3.477 -4.851 -0.422 RESID 175 (I): -1.849 0.329 ----- -3.408 -5.953 0.444 RESID 176 (F): -1.215 -0.228 ----- -1.912 -3.338 0.019 RESID 177 (V): 3.305 0.310 ----- -3.631 -5.216 -0.518 RESID 178 (G): 0.763 ----- ----- -1.831 ----- 0.593 RESID 179 (G): 3.748 ----- ----- -1.597 ----- -0.113 RESID 180 (V): 1.999 -1.246 ----- -1.294 -2.636 -1.177 RESID 181 (P): ----- -0.301 ----- -3.010 ----- ----- RESID 182 (R): 7.332 ----- ----- ----- ----- 0.251 RESID 183 (P): ----- -0.065 ----- -2.466 -3.413 ----- RESID 184 (L): 2.790 -0.850 ----- -0.692 -2.729 -0.643 RESID 185 (R): 7.094 -0.240 ----- ----- ----- 0.047 RESID 186 (A): 2.702 -0.687 ----- 0.050 -3.579 -0.104 RESID 187 (V): -2.346 -0.367 ----- -5.397 -3.991 0.996 RESID 188 (E): 2.101 -0.284 ----- -3.462 -2.541 -1.762 RESID 189 (L): 3.630 -0.760 ----- -1.978 -3.253 0.309 RESID 190 (A): -3.993 -0.711 ----- -2.287 -3.094 0.431 RESID 191 (M): -0.299 -0.304 ----- -2.182 -3.252 -0.162 RESID 192 (I): 4.223 -0.287 ----- -1.911 -1.421 0.749 RESID 193 (M): -0.860 -0.035 ----- -1.870 -1.860 -0.004 RESID 194 (D): 5.012 -0.469 ----- 1.335 -1.371 1.181 RESID 195 (R): -0.163 -0.256 ----- -1.861 -3.814 -0.363 RESID 196 (L): 5.449 -0.653 ----- -0.870 -3.198 -0.088 RESID 197 (Y): -2.772 -0.040 ----- -0.557 0.888 0.759 RESID 198 (G): 3.804 ----- ----- -4.268 ----- 0.264 RESID 199 (G): -8.035 ----- ----- -0.063 ----- -0.674 RESID 200 (V): 4.093 0.207 ----- -1.489 -3.554 0.732 RESID 201 (C): -6.384 0.141 ----- -4.626 -3.860 0.607 RESID 202 (Y): 7.912 0.479 ----- -2.059 -1.923 -0.176 RESID 203 (A): 4.571 0.814 ----- -3.238 -1.385 0.746 RESID 204 (G): 2.418 ----- ----- -4.354 ----- 0.631 RESID 205 (I): 2.016 ----- ----- ----- -2.785 0.749 RESID 206 (D): 3.824 -0.009 ----- -4.254 -4.931 0.358 RESID 207 (T): -0.175 -0.149 ----- ----- -3.240 0.094 RESID 208 (D): 1.716 -0.410 ----- -1.607 -3.813 -0.201 RESID 210 (E): -0.231 0.088 ----- -3.038 -2.725 -0.524 RESID 211 (L): 7.763 -0.161 ----- -2.181 ----- 2.339 RESID 212 (K): 2.691 0.005 ----- -4.076 ----- -0.138 RESID 213 (Y): 1.509 ----- ----- ----- ----- -0.155 RESID 215 (K): -0.960 -0.166 ----- -2.563 ----- 0.394 RESID 216 (G): 1.137 ----- ----- -1.691 ----- 0.527 RESID 217 (A): 0.273 0.897 ----- ----- ----- -0.787 RESID 218 (G): 1.485 ----- ----- -2.955 ----- -0.062 RESID 219 (R): 3.194 0.468 ----- -3.811 -2.076 0.025 RESID 220 (V): -0.219 -0.073 ----- -2.313 ----- -0.370 RESID 221 (A): 1.880 0.209 ----- -3.272 -1.176 0.228 RESID 222 (F): 2.085 0.675 ----- -3.336 -0.965 0.231 RESID 223 (S): -0.798 1.393 ----- -2.134 -2.199 1.485 RESID 224 (N): -2.681 0.381 ----- -6.298 ----- -1.303 RESID 226 (Q): -0.472 -0.062 ----- -1.603 -3.824 -0.621 RESID 227 (S): 6.645 -0.451 ----- -1.143 -2.571 0.066 RESID 228 (Y): -1.027 -1.064 ----- -1.847 -2.908 -1.742 RESID 229 (I): -1.751 0.024 ----- -2.502 -2.159 1.207 RESID 230 (A): 4.204 -0.249 ----- ----- ----- -0.074 RESID 231 (A): 3.462 -0.704 ----- -1.937 -3.952 0.032 RESID 232 (I): -6.095 -0.353 ----- -2.740 -3.981 -0.467 RESID 233 (S): 2.731 -0.496 ----- -0.036 -3.041 0.486 RESID 234 (A): 0.552 -0.165 ----- -1.019 -2.481 -0.283 RESID 235 (R): -6.780 -0.253 ----- 2.551 -1.523 0.255 RESID 236 (F): -4.291 1.392 ----- -6.133 1.719 -0.120 RESID 237 (V): -0.602 -0.037 ----- -3.212 -2.807 0.417 RESID 238 (Q): 4.733 -0.012 ----- -4.579 -3.039 0.011 RESID 239 (L): 1.089 -0.428 ----- -3.431 -6.069 0.673 RESID 240 (Q): -0.651 0.175 ----- -3.140 -2.275 -0.646 RESID 241 (H): 0.233 -0.237 ----- -2.372 -2.077 0.025 RESID 244 (I): 3.418 -0.354 ----- -2.605 -2.869 0.220 RESID 245 (D): 4.788 0.415 ----- -4.810 -4.419 -0.636 RESID 246 (K): 7.866 -0.039 ----- -4.460 0.889 0.245 RESID 247 (R): 7.359 0.034 ----- -3.297 -3.204 0.419 RESID 248 (V): -3.027 0.335 ----- -4.065 -5.889 0.293 RESID 249 (E): -5.584 -0.029 ----- -3.212 -2.433 -0.069 RESID 250 (V): 1.350 0.328 ----- -3.678 -3.307 0.405 RESID 251 (K): -0.392 -0.115 ----- -2.484 -3.275 0.697 RESID 253 (Y): 0.158 -0.220 ----- -2.801 -3.893 0.132 DATA CS_STAT_INFO N RMS: 3.791 ppm Count: 169 Average Difference: -1.232 +/- 3.595 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 164 Average Difference: 0.142 +/- 0.463 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: 3.028 ppm Count: 136 Average Difference: 2.647 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 3.459 ppm Count: 124 Average Difference: 3.065 +/- 1.609 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 169 Average Difference: -0.101 +/- 0.642 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 40.073 -4.714 RESID 58 (E): N 121.271 121.271 117.687 3.584 RESID 58 (E): H 8.290 8.290 8.363 -0.073 RESID 59 (R): N 123.406 123.406 121.165 2.241 RESID 59 (R): H 8.218 8.218 8.391 -0.173 RESID 60 (V): N 124.100 124.100 120.693 3.407 RESID 60 (V): HA 3.993 3.993 4.302 -0.309 RESID 60 (V): CA 58.790 58.790 61.667 -2.877 RESID 60 (V): CB 29.699 29.699 33.979 -4.280 RESID 60 (V): H 8.076 8.076 8.485 -0.409 RESID 61 (E): N 125.900 125.900 123.984 1.916 RESID 61 (E): HA 4.107 4.107 4.585 -0.478 RESID 61 (E): CA 53.580 53.580 56.151 -2.571 RESID 61 (E): CB 27.290 27.290 30.289 -2.999 RESID 61 (E): H 8.305 8.305 8.756 -0.451 RESID 62 (R): N 123.400 123.400 119.251 4.149 RESID 62 (R): HA 4.225 4.225 4.274 -0.049 RESID 62 (R): CA 52.600 52.600 56.411 -3.811 RESID 62 (R): CB 30.054 30.054 29.263 0.791 RESID 62 (R): H 8.794 8.794 8.093 0.701 RESID 63 (Y): N 120.324 120.324 117.507 2.817 RESID 63 (Y): HA 5.524 5.524 5.552 -0.028 RESID 63 (Y): CA 53.450 53.450 55.336 -1.886 RESID 63 (Y): CB 39.989 39.989 41.699 -1.710 RESID 63 (Y): H 8.714 8.714 7.566 1.148 RESID 64 (S): N 111.734 111.734 113.745 -2.011 RESID 64 (S): H 8.518 8.518 8.451 0.067 RESID 65 (R): N 126.831 126.831 126.300 0.531 RESID 65 (R): HA 4.075 4.075 4.448 -0.373 RESID 65 (R): CA 55.910 55.910 57.142 -1.232 RESID 65 (R): H 8.835 8.835 8.725 0.110 RESID 66 (K): N 121.273 121.273 122.995 -1.722 RESID 66 (K): HA 5.162 5.162 4.326 0.836 RESID 66 (K): CA 51.730 51.730 55.218 -3.488 RESID 66 (K): H 8.170 8.170 7.540 0.630 RESID 67 (V): N 127.500 127.500 123.122 4.378 RESID 67 (V): HA 4.258 4.258 4.173 0.085 RESID 67 (V): CA 58.100 58.100 63.105 -5.005 RESID 67 (V): CB 33.200 33.200 32.013 1.187 RESID 67 (V): H 9.276 9.276 8.013 1.263 RESID 68 (F): N 128.235 128.235 129.145 -0.910 RESID 68 (F): CB 37.065 37.065 41.951 -4.886 RESID 68 (F): H 7.362 7.362 8.512 -1.150 RESID 69 (V): N 127.600 127.600 122.384 5.216 RESID 69 (V): HA 5.073 5.073 4.673 0.400 RESID 69 (V): CA 55.842 55.842 59.652 -3.810 RESID 69 (V): CB 30.605 30.605 35.851 -5.246 RESID 69 (V): H 8.008 8.008 7.743 0.265 RESID 70 (G): N 110.749 110.749 110.004 0.745 RESID 70 (G): CA 41.222 41.222 45.927 -4.705 RESID 70 (G): H 8.728 8.728 8.253 0.475 RESID 71 (G): N 109.222 109.222 109.259 -0.037 RESID 71 (G): CA 42.774 42.774 44.469 -1.695 RESID 71 (G): H 7.905 7.905 8.015 -0.110 RESID 72 (L): N 119.900 119.900 121.722 -1.822 RESID 72 (L): HA 3.945 3.945 4.229 -0.284 RESID 72 (L): CA 50.380 50.380 54.067 -3.687 RESID 72 (L): CB 37.845 37.845 41.383 -3.538 RESID 72 (L): H 8.340 8.340 7.737 0.603 RESID 74 (P): HA 4.199 4.199 4.386 -0.187 RESID 74 (P): CA 60.806 60.806 63.001 -2.195 RESID 75 (D): N 115.230 115.230 115.646 -0.416 RESID 75 (D): HA 3.923 3.923 4.455 -0.532 RESID 75 (D): CA 49.240 49.240 55.316 -6.076 RESID 75 (D): CB 35.792 35.792 39.911 -4.119 RESID 75 (D): H 8.196 8.196 8.629 -0.433 RESID 76 (I): N 119.108 119.108 120.411 -1.303 RESID 76 (I): HA 4.485 4.485 4.103 0.382 RESID 76 (I): CA 57.170 57.170 61.240 -4.070 RESID 76 (I): H 6.844 6.844 7.887 -1.043 RESID 77 (D): N 125.800 125.800 124.834 0.966 RESID 77 (D): HA 4.815 4.815 5.216 -0.401 RESID 77 (D): CA 48.730 48.730 52.651 -3.921 RESID 77 (D): CB 39.543 39.543 44.636 -5.093 RESID 77 (D): H 8.060 8.060 7.967 0.093 RESID 78 (E): N 118.813 118.813 117.326 1.487 RESID 78 (E): HA 3.763 3.763 4.104 -0.341 RESID 78 (E): CA 57.470 57.470 59.723 -2.253 RESID 78 (E): CB 27.327 27.327 29.522 -2.195 RESID 78 (E): H 8.575 8.575 8.924 -0.349 RESID 79 (D): N 122.700 122.700 119.552 3.148 RESID 79 (D): HA 4.342 4.342 4.500 -0.158 RESID 79 (D): H 8.460 8.460 8.705 -0.245 RESID 80 (E): N 123.900 123.900 121.019 2.881 RESID 80 (E): HA 4.151 4.151 4.173 -0.022 RESID 80 (E): CA 55.570 55.570 58.998 -3.428 RESID 80 (E): CB 26.852 26.852 29.529 -2.677 RESID 80 (E): H 8.473 8.473 8.035 0.438 RESID 81 (I): N 123.203 123.203 118.918 4.285 RESID 81 (I): HA 3.524 3.524 3.924 -0.400 RESID 81 (I): CA 63.642 63.642 64.132 -0.490 RESID 81 (I): CB 34.980 34.980 37.578 -2.598 RESID 81 (I): H 8.761 8.761 8.027 0.734 RESID 82 (T): N 116.713 116.713 116.074 0.639 RESID 82 (T): HA 3.575 3.575 4.073 -0.498 RESID 82 (T): CA 65.120 65.120 65.573 -0.453 RESID 82 (T): CB 65.487 65.487 68.576 -3.089 RESID 82 (T): H 8.356 8.356 7.684 0.672 RESID 83 (A): N 122.171 122.171 120.416 1.755 RESID 83 (A): HA 3.923 3.923 4.515 -0.592 RESID 83 (A): CA 52.224 52.224 52.880 -0.656 RESID 83 (A): CB 15.333 15.333 19.732 -4.399 RESID 83 (A): H 8.202 8.202 7.222 0.980 RESID 84 (S): N 113.950 113.950 115.174 -1.224 RESID 84 (S): HA 4.127 4.127 4.345 -0.218 RESID 84 (S): CA 58.935 58.935 61.799 -2.864 RESID 84 (S): CB 60.477 60.477 63.717 -3.240 RESID 84 (S): H 7.748 7.748 8.026 -0.278 RESID 85 (F): N 115.524 115.524 120.384 -4.860 RESID 85 (F): HA 4.812 4.812 4.494 0.318 RESID 85 (F): CA 56.301 56.301 58.078 -1.777 RESID 85 (F): H 7.443 7.443 7.690 -0.247 RESID 86 (R): N 122.590 122.590 122.471 0.119 RESID 86 (R): H 8.087 8.087 8.566 -0.479 RESID 87 (R): N 118.400 118.400 118.745 -0.345 RESID 87 (R): H 7.807 7.807 8.122 -0.315 RESID 88 (F): N 119.507 119.507 119.281 0.226 RESID 88 (F): HA 4.457 4.457 4.762 -0.305 RESID 88 (F): CA 56.130 56.130 56.859 -0.729 RESID 88 (F): CB 35.540 35.540 41.382 -5.842 RESID 88 (F): H 7.627 7.627 8.049 -0.422 RESID 89 (G): N 111.571 111.571 112.072 -0.501 RESID 89 (G): H 7.645 7.645 8.461 -0.816 RESID 90 (P): HA 4.228 4.228 4.348 -0.120 RESID 90 (P): CA 60.609 60.609 63.266 -2.657 RESID 90 (P): CB 28.992 28.992 32.112 -3.120 RESID 91 (L): N 121.878 121.878 117.007 4.871 RESID 91 (L): HA 4.968 4.968 4.771 0.197 RESID 91 (L): CA 52.490 52.490 52.494 -0.004 RESID 91 (L): CB 40.648 40.648 45.581 -4.933 RESID 91 (L): H 7.992 7.992 7.699 0.293 RESID 92 (I): N 116.400 116.400 118.188 -1.788 RESID 92 (I): HA 4.288 4.288 4.398 -0.110 RESID 92 (I): CA 56.923 56.923 60.432 -3.509 RESID 92 (I): CB 38.873 38.873 41.945 -3.072 RESID 92 (I): H 7.601 7.601 8.404 -0.803 RESID 93 (V): N 123.826 123.826 123.808 0.018 RESID 93 (V): HA 4.626 4.626 4.698 -0.072 RESID 93 (V): H 8.412 8.412 8.119 0.293 RESID 94 (D): N 126.401 126.401 124.723 1.678 RESID 94 (D): HA 4.635 4.635 4.380 0.255 RESID 94 (D): CB 43.133 43.133 44.063 -0.930 RESID 94 (D): H 9.072 9.072 8.397 0.675 RESID 95 (W): N 118.737 118.737 121.269 -2.532 RESID 95 (W): HA 4.782 4.782 5.111 -0.329 RESID 95 (W): H 7.724 7.724 7.880 -0.156 RESID 98 (K): N 124.200 124.200 120.343 3.857 RESID 98 (K): H 7.734 7.734 7.692 0.042 RESID 100 (E): N 117.500 117.500 116.236 1.264 RESID 100 (E): H 8.040 8.040 7.615 0.425 RESID 105 (F): N 118.793 118.793 121.685 -2.892 RESID 105 (F): H 7.483 7.483 8.011 -0.528 RESID 108 (K): N 117.810 117.810 117.932 -0.122 RESID 108 (K): H 8.146 8.146 7.193 0.953 RESID 109 (G): N 106.220 106.220 108.180 -1.960 RESID 109 (G): CA 43.230 43.230 46.079 -2.849 RESID 109 (G): H 7.186 7.186 8.212 -1.026 RESID 110 (Y): N 115.198 115.198 118.882 -3.684 RESID 110 (Y): HA 5.310 5.310 4.811 0.499 RESID 110 (Y): CA 51.670 51.670 54.473 -2.803 RESID 110 (Y): CB 38.773 38.773 39.634 -0.861 RESID 110 (Y): H 6.865 6.865 7.350 -0.485 RESID 111 (A): N 120.226 120.226 121.961 -1.735 RESID 111 (A): HA 4.269 4.269 4.644 -0.375 RESID 111 (A): CA 47.309 47.309 51.355 -4.046 RESID 111 (A): CB 19.454 19.454 22.806 -3.352 RESID 111 (A): H 8.583 8.583 8.680 -0.097 RESID 112 (F): N 114.600 114.600 117.843 -3.243 RESID 112 (F): H 9.000 9.000 8.125 0.875 RESID 113 (L): N 121.652 121.652 121.078 0.574 RESID 113 (L): HA 4.274 4.274 5.312 -1.038 RESID 113 (L): CA 49.340 49.340 53.736 -4.396 RESID 113 (L): CB 37.780 37.780 45.537 -7.757 RESID 113 (L): H 9.131 9.131 8.934 0.197 RESID 114 (L): N 124.996 124.996 113.674 11.322 RESID 114 (L): HA 4.768 4.768 5.429 -0.661 RESID 114 (L): CA 50.230 50.230 53.663 -3.433 RESID 114 (L): CB 37.780 37.780 45.423 -7.643 RESID 114 (L): H 8.770 8.770 8.998 -0.228 RESID 115 (F): N 125.100 125.100 119.021 6.079 RESID 115 (F): H 8.474 8.474 8.722 -0.248 RESID 116 (Q): N 122.313 122.313 121.578 0.735 RESID 116 (Q): HA 3.894 3.894 4.094 -0.200 RESID 116 (Q): H 8.074 8.074 8.440 -0.366 RESID 117 (D): N 117.800 117.800 116.822 0.978 RESID 117 (D): HA 4.948 4.948 4.881 0.067 RESID 117 (D): H 8.815 8.815 7.850 0.965 RESID 118 (E): N 126.573 126.573 123.339 3.234 RESID 118 (E): HA 3.708 3.708 4.353 -0.645 RESID 118 (E): H 9.228 9.228 8.883 0.345 RESID 119 (S): N 116.603 116.603 114.469 2.134 RESID 119 (S): H 8.842 8.842 8.926 -0.084 RESID 120 (S): N 120.418 120.418 118.872 1.546 RESID 120 (S): HA 4.055 4.055 4.335 -0.280 RESID 120 (S): CA 58.870 58.870 61.502 -2.632 RESID 120 (S): CB 60.604 60.604 62.583 -1.979 RESID 120 (S): H 7.585 7.585 7.804 -0.219 RESID 121 (V): N 120.811 120.811 120.900 -0.089 RESID 121 (V): HA 2.784 2.784 3.840 -1.056 RESID 121 (V): CA 63.281 63.281 66.454 -3.173 RESID 121 (V): CB 27.795 27.795 31.840 -4.045 RESID 121 (V): H 7.278 7.278 7.464 -0.186 RESID 122 (Q): N 117.760 117.760 119.450 -1.690 RESID 122 (Q): HA 3.598 3.598 4.173 -0.575 RESID 122 (Q): H 7.085 7.085 8.157 -1.072 RESID 123 (A): N 120.859 120.859 122.492 -1.633 RESID 123 (A): HA 4.038 4.038 4.119 -0.081 RESID 123 (A): H 7.189 7.189 7.653 -0.464 RESID 124 (L): N 121.200 121.200 117.369 3.831 RESID 124 (L): HA 2.632 2.632 4.267 -1.635 RESID 124 (L): CA 54.190 54.190 56.833 -2.643 RESID 124 (L): CB 37.795 37.795 42.196 -4.401 RESID 124 (L): H 7.422 7.422 7.557 -0.135 RESID 125 (I): N 121.069 121.069 118.013 3.056 RESID 125 (I): HA 3.353 3.353 3.812 -0.459 RESID 125 (I): CA 62.708 62.708 63.921 -1.213 RESID 125 (I): H 7.998 7.998 7.535 0.463 RESID 126 (D): N 119.629 119.629 120.984 -1.355 RESID 126 (D): HA 4.268 4.268 4.567 -0.299 RESID 126 (D): CA 53.740 53.740 55.436 -1.696 RESID 126 (D): CB 37.669 37.669 41.551 -3.882 RESID 126 (D): H 8.093 8.093 7.844 0.249 RESID 127 (A): N 121.521 121.521 121.683 -0.162 RESID 127 (A): HA 4.375 4.375 4.449 -0.074 RESID 127 (A): CA 49.382 49.382 52.183 -2.801 RESID 127 (A): CB 17.572 17.572 18.334 -0.762 RESID 127 (A): H 7.401 7.401 7.531 -0.130 RESID 128 (C): N 117.604 117.604 116.162 1.442 RESID 128 (C): HA 4.513 4.513 4.665 -0.152 RESID 128 (C): CA 58.740 58.740 56.007 2.733 RESID 128 (C): CB 27.155 27.155 29.828 -2.673 RESID 128 (C): H 7.317 7.317 7.140 0.177 RESID 129 (I): N 121.508 121.508 121.023 0.485 RESID 129 (I): HA 4.278 4.278 4.118 0.160 RESID 129 (I): CA 57.170 57.170 62.542 -5.372 RESID 129 (I): CB 37.118 37.118 38.683 -1.565 RESID 129 (I): H 8.959 8.959 8.139 0.820 RESID 130 (E): N 127.148 127.148 125.293 1.855 RESID 130 (E): HA 5.313 5.313 4.690 0.623 RESID 130 (E): CA 51.701 51.701 55.092 -3.391 RESID 130 (E): CB 28.511 28.511 33.075 -4.564 RESID 130 (E): H 8.393 8.393 8.407 -0.014 RESID 131 (E): N 127.652 127.652 123.840 3.812 RESID 131 (E): HA 4.456 4.456 4.576 -0.120 RESID 131 (E): CA 53.082 53.082 54.841 -1.759 RESID 131 (E): CB 29.669 29.669 32.132 -2.463 RESID 131 (E): H 9.126 9.126 8.397 0.729 RESID 133 (G): N 104.859 104.859 104.746 0.113 RESID 133 (G): CA 42.577 42.577 44.792 -2.215 RESID 133 (G): H 8.791 8.791 8.041 0.750 RESID 134 (K): N 122.658 122.658 116.120 6.538 RESID 134 (K): HA 4.407 4.407 4.366 0.041 RESID 134 (K): CA 51.842 51.842 55.127 -3.285 RESID 134 (K): CB 33.345 33.345 34.137 -0.792 RESID 134 (K): H 7.808 7.808 7.178 0.630 RESID 135 (L): N 121.163 121.163 118.330 2.833 RESID 135 (L): H 8.109 8.109 8.025 0.084 RESID 136 (Y): N 117.663 117.663 117.075 0.588 RESID 136 (Y): HA 5.690 5.690 5.180 0.510 RESID 136 (Y): CA 53.749 53.749 57.151 -3.402 RESID 136 (Y): CB 39.997 39.997 42.815 -2.818 RESID 136 (Y): H 8.893 8.893 8.670 0.223 RESID 137 (L): N 122.600 122.600 120.382 2.218 RESID 137 (L): HA 4.698 4.698 4.608 0.090 RESID 137 (L): CA 50.890 50.890 53.358 -2.468 RESID 137 (L): CB 43.361 43.361 45.010 -1.649 RESID 137 (L): H 8.672 8.672 8.337 0.335 RESID 138 (C): N 122.716 122.716 121.366 1.350 RESID 138 (C): HA 4.979 4.979 4.597 0.382 RESID 138 (C): CA 56.767 56.767 57.207 -0.440 RESID 138 (C): CB 25.374 25.374 26.120 -0.746 RESID 138 (C): H 8.351 8.351 8.616 -0.265 RESID 139 (V): N 120.003 120.003 117.395 2.608 RESID 139 (V): HA 4.358 4.358 4.083 0.275 RESID 139 (V): CA 57.270 57.270 63.217 -5.947 RESID 139 (V): CB 32.351 32.351 31.858 0.493 RESID 139 (V): H 8.504 8.504 7.325 1.179 RESID 140 (S): N 117.330 117.330 113.081 4.249 RESID 140 (S): HA 5.279 5.279 4.820 0.459 RESID 140 (S): CA 54.327 54.327 57.832 -3.505 RESID 140 (S): CB 62.714 62.714 62.101 0.613 RESID 140 (S): H 8.230 8.230 7.760 0.470 RESID 141 (S): N 123.696 123.696 118.374 5.322 RESID 141 (S): H 9.237 9.237 8.306 0.931 RESID 142 (P): HA 4.152 4.152 4.646 -0.494 RESID 142 (P): CA 62.677 62.677 63.859 -1.182 RESID 142 (P): CB 29.152 29.152 31.105 -1.953 RESID 143 (T): N 104.358 104.358 109.275 -4.917 RESID 143 (T): H 7.663 7.663 8.234 -0.571 RESID 144 (I): N 125.490 125.490 120.528 4.962 RESID 144 (I): HA 4.176 4.176 4.373 -0.197 RESID 144 (I): CA 57.360 57.360 60.097 -2.737 RESID 144 (I): CB 36.030 36.030 41.374 -5.344 RESID 144 (I): H 7.465 7.465 7.495 -0.030 RESID 145 (K): N 125.943 125.943 127.798 -1.855 RESID 145 (K): HA 4.402 4.402 4.507 -0.105 RESID 145 (K): CA 51.420 51.420 56.436 -5.016 RESID 145 (K): CB 29.784 29.784 33.968 -4.184 RESID 145 (K): H 8.266 8.266 8.151 0.115 RESID 146 (D): N 123.335 123.335 123.339 -0.004 RESID 146 (D): HA 3.794 3.794 4.703 -0.909 RESID 146 (D): CA 52.220 52.220 54.908 -2.688 RESID 146 (D): CB 36.573 36.573 41.930 -5.357 RESID 146 (D): H 8.676 8.676 8.390 0.286 RESID 147 (K): N 123.100 123.100 119.474 3.626 RESID 147 (K): H 8.487 8.487 7.661 0.826 RESID 149 (V): N 124.600 124.600 115.110 9.490 RESID 149 (V): HA 4.626 4.626 4.544 0.082 RESID 149 (V): CB 29.903 29.903 33.697 -3.794 RESID 149 (V): H 9.108 9.108 7.896 1.212 RESID 150 (Q): N 124.500 124.500 125.339 -0.839 RESID 150 (Q): CB 26.432 26.432 29.721 -3.289 RESID 150 (Q): H 8.518 8.518 8.740 -0.222 RESID 151 (I): N 128.000 128.000 124.304 3.696 RESID 151 (I): CB 34.305 34.305 41.068 -6.763 RESID 151 (I): H 8.402 8.402 8.268 0.134 RESID 152 (R): N 127.200 127.200 124.190 3.010 RESID 152 (R): HA 5.146 5.146 4.876 0.270 RESID 152 (R): CA 49.680 49.680 52.759 -3.079 RESID 152 (R): CB 29.767 29.767 33.443 -3.676 RESID 152 (R): H 9.351 9.351 8.403 0.948 RESID 153 (P): HA 5.021 5.021 4.739 0.282 RESID 153 (P): CA 59.003 59.003 62.358 -3.355 RESID 153 (P): CB 30.357 30.357 32.921 -2.564 RESID 154 (W): N 125.145 125.145 121.485 3.660 RESID 154 (W): HA 5.030 5.030 4.573 0.457 RESID 154 (W): CA 53.310 53.310 56.843 -3.533 RESID 154 (W): CB 29.024 29.024 32.011 -2.987 RESID 154 (W): H 10.691 10.691 8.045 2.646 RESID 155 (N): N 129.000 129.000 122.164 6.836 RESID 155 (N): HA 4.451 4.451 5.104 -0.653 RESID 155 (N): CA 49.450 49.450 51.574 -2.124 RESID 155 (N): CB 35.636 35.636 37.398 -1.762 RESID 155 (N): H 8.148 8.148 7.557 0.591 RESID 156 (L): N 124.700 124.700 117.345 7.355 RESID 156 (L): HA 4.121 4.121 4.762 -0.641 RESID 156 (L): CA 54.280 54.280 56.519 -2.239 RESID 156 (L): CB 38.090 38.090 40.518 -2.428 RESID 156 (L): H 8.275 8.275 7.952 0.323 RESID 157 (S): N 113.315 113.315 113.890 -0.575 RESID 157 (S): HA 4.210 4.210 4.670 -0.460 RESID 157 (S): CA 57.310 57.310 59.857 -2.547 RESID 157 (S): CB 60.121 60.121 64.301 -4.180 RESID 157 (S): H 8.505 8.505 8.154 0.351 RESID 158 (D): N 120.177 120.177 121.034 -0.857 RESID 158 (D): HA 4.830 4.830 4.769 0.061 RESID 158 (D): CA 52.414 52.414 54.083 -1.669 RESID 158 (D): CB 37.319 37.319 42.019 -4.699 RESID 158 (D): H 7.715 7.715 7.835 -0.120 RESID 159 (S): N 112.200 112.200 115.820 -3.620 RESID 159 (S): HA 4.420 4.420 3.838 0.582 RESID 159 (S): CA 57.730 57.730 60.379 -2.649 RESID 159 (S): CB 61.028 61.028 63.464 -2.436 RESID 159 (S): H 7.582 7.582 7.983 -0.401 RESID 160 (D): N 119.564 119.564 120.161 -0.597 RESID 160 (D): HA 5.259 5.259 4.462 0.797 RESID 160 (D): CA 51.530 51.530 54.114 -2.584 RESID 160 (D): CB 43.621 43.621 41.440 2.181 RESID 160 (D): H 7.300 7.300 7.554 -0.254 RESID 161 (F): N 121.500 121.500 125.078 -3.578 RESID 161 (F): HA 4.569 4.569 4.691 -0.122 RESID 161 (F): CB 38.575 38.575 42.360 -3.785 RESID 161 (F): H 8.699 8.699 8.620 0.079 RESID 162 (V): N 129.301 129.301 121.205 8.096 RESID 162 (V): HA 3.832 3.832 4.441 -0.609 RESID 162 (V): CA 58.855 58.855 62.529 -3.675 RESID 162 (V): CB 28.671 28.671 34.807 -6.136 RESID 162 (V): H 8.020 8.020 8.574 -0.554 RESID 163 (M): N 128.410 128.410 125.178 3.232 RESID 163 (M): HA 3.818 3.818 4.729 -0.911 RESID 163 (M): CA 53.767 53.767 55.099 -1.332 RESID 163 (M): CB 31.896 31.896 34.559 -2.663 RESID 163 (M): H 7.214 7.214 9.145 -1.931 RESID 164 (D): N 116.727 116.727 120.473 -3.746 RESID 164 (D): HA 4.582 4.582 4.634 -0.052 RESID 164 (D): CB 38.718 38.718 41.855 -3.137 RESID 164 (D): H 7.721 7.721 7.791 -0.070 RESID 166 (S): N 116.619 116.619 114.350 2.269 RESID 166 (S): HA 4.194 4.194 4.647 -0.453 RESID 166 (S): CA 56.808 56.808 58.600 -1.792 RESID 166 (S): CB 60.731 60.731 63.752 -3.021 RESID 166 (S): H 8.310 8.310 8.217 0.093 RESID 167 (Q): N 121.164 121.164 121.303 -0.139 RESID 167 (Q): HA 4.612 4.612 4.826 -0.214 RESID 167 (Q): CB 26.455 26.455 30.682 -4.227 RESID 167 (Q): H 6.936 6.936 8.063 -1.127 RESID 168 (P): HA 4.191 4.191 4.595 -0.404 RESID 168 (P): CA 58.869 58.869 62.386 -3.517 RESID 168 (P): CB 28.862 28.862 32.821 -3.959 RESID 169 (L): N 123.552 123.552 121.313 2.239 RESID 169 (L): HA 3.758 3.758 4.385 -0.627 RESID 169 (L): CA 51.798 51.798 55.272 -3.474 RESID 169 (L): CB 37.603 37.603 42.000 -4.397 RESID 169 (L): H 8.168 8.168 8.161 0.007 RESID 170 (D): N 125.918 125.918 123.971 1.947 RESID 170 (D): H 8.414 8.414 8.215 0.199 RESID 171 (P): HA 4.082 4.082 4.583 -0.501 RESID 171 (P): CA 62.190 62.190 63.969 -1.779 RESID 171 (P): CB 29.457 29.457 32.216 -2.759 RESID 172 (R): N 114.928 114.928 118.666 -3.738 RESID 172 (R): HA 4.050 4.050 4.331 -0.281 RESID 172 (R): CA 54.401 54.401 56.651 -2.250 RESID 172 (R): CB 26.160 26.160 29.491 -3.331 RESID 172 (R): H 7.914 7.914 8.121 -0.207 RESID 173 (K): N 117.412 117.412 117.221 0.191 RESID 173 (K): HA 3.282 3.282 4.449 -1.167 RESID 173 (K): CA 52.416 52.416 55.335 -2.919 RESID 173 (K): CB 30.367 30.367 33.670 -3.303 RESID 173 (K): H 7.401 7.401 7.792 -0.391 RESID 174 (T): N 116.695 116.695 116.398 0.297 RESID 174 (T): HA 5.483 5.483 4.954 0.529 RESID 174 (T): CA 58.529 58.529 62.511 -3.982 RESID 174 (T): CB 66.690 66.690 70.738 -4.048 RESID 174 (T): H 6.913 6.913 7.461 -0.548 RESID 175 (I): N 119.419 119.419 121.930 -2.511 RESID 175 (I): HA 5.138 5.138 4.605 0.533 RESID 175 (I): CA 56.590 56.590 60.456 -3.866 RESID 175 (I): CB 36.499 36.499 42.371 -5.872 RESID 175 (I): H 9.448 9.448 9.151 0.297 RESID 176 (F): N 124.147 124.147 124.276 -0.129 RESID 176 (F): HA 4.932 4.932 5.374 -0.442 RESID 176 (F): CA 53.947 53.947 56.212 -2.265 RESID 176 (F): CB 39.305 39.305 43.666 -4.362 RESID 176 (F): H 9.429 9.429 9.164 0.265 RESID 177 (V): N 126.730 126.730 123.470 3.260 RESID 177 (V): HA 4.809 4.809 4.329 0.480 RESID 177 (V): CA 56.758 56.758 59.923 -3.165 RESID 177 (V): CB 29.783 29.783 36.328 -6.545 RESID 177 (V): H 8.108 8.108 8.511 -0.403 RESID 178 (G): N 114.008 114.008 112.076 1.932 RESID 178 (G): CA 41.570 41.570 43.748 -2.178 RESID 178 (G): H 9.031 9.031 7.792 1.239 RESID 179 (G): N 111.427 111.427 112.599 -1.172 RESID 179 (G): CA 43.020 43.020 45.785 -2.765 RESID 179 (G): H 8.126 8.126 8.087 0.039 RESID 180 (V): N 120.317 120.317 117.669 2.648 RESID 180 (V): HA 3.313 3.313 4.935 -1.622 RESID 180 (V): CA 57.720 57.720 58.710 -0.990 RESID 180 (V): CB 29.608 29.608 32.267 -2.659 RESID 180 (V): H 6.852 6.852 7.418 -0.566 RESID 181 (P): HA 4.234 4.234 4.568 -0.334 RESID 181 (P): CA 59.748 59.748 62.978 -3.230 RESID 182 (R): N 124.337 124.337 114.238 10.099 RESID 182 (R): H 8.691 8.691 8.555 0.136 RESID 183 (P): HA 4.396 4.396 4.730 -0.334 RESID 183 (P): CA 60.670 60.670 63.439 -2.769 RESID 183 (P): CB 28.825 28.825 31.791 -2.966 RESID 184 (L): N 121.200 121.200 118.546 2.654 RESID 184 (L): HA 3.862 3.862 4.549 -0.687 RESID 184 (L): CA 53.230 53.230 53.402 -0.172 RESID 184 (L): CB 40.411 40.411 42.959 -2.548 RESID 184 (L): H 7.450 7.450 7.737 -0.287 RESID 185 (R): N 124.000 124.000 120.354 3.646 RESID 185 (R): HA 4.464 4.464 4.167 0.297 RESID 185 (R): H 8.376 8.376 8.512 -0.136 RESID 186 (A): N 125.906 125.906 119.476 6.430 RESID 186 (A): HA 3.541 3.541 4.056 -0.515 RESID 186 (A): CA 54.006 54.006 54.081 -0.075 RESID 186 (A): CB 14.801 14.801 17.513 -2.712 RESID 186 (A): H 8.547 8.547 8.559 -0.012 RESID 187 (V): N 116.224 116.224 118.369 -2.145 RESID 187 (V): HA 2.954 2.954 3.648 -0.694 RESID 187 (V): CA 60.592 60.592 66.353 -5.761 RESID 187 (V): CB 27.573 27.573 31.869 -4.296 RESID 187 (V): H 8.699 8.699 8.237 0.462 RESID 188 (E): N 120.948 120.948 118.153 2.795 RESID 188 (E): HA 3.587 3.587 4.063 -0.476 RESID 188 (E): CA 55.458 55.458 58.888 -3.430 RESID 188 (E): CB 26.318 26.318 28.822 -2.504 RESID 188 (E): H 6.125 6.125 8.758 -2.633 RESID 189 (L): N 119.955 119.955 117.985 1.970 RESID 189 (L): HA 3.699 3.699 4.293 -0.594 RESID 189 (L): CA 54.909 54.909 57.535 -2.626 RESID 189 (L): CB 38.017 38.017 41.577 -3.560 RESID 189 (L): H 7.536 7.536 7.413 0.123 RESID 190 (A): N 118.791 118.791 121.885 -3.094 RESID 190 (A): HA 3.565 3.565 4.126 -0.561 RESID 190 (A): CA 52.506 52.506 54.669 -2.163 RESID 190 (A): CB 15.577 15.577 18.535 -2.958 RESID 190 (A): H 8.121 8.121 7.819 0.302 RESID 191 (M): N 116.393 116.393 116.665 -0.272 RESID 191 (M): HA 3.875 3.875 4.257 -0.382 RESID 191 (M): CA 55.763 55.763 57.731 -1.968 RESID 191 (M): CB 29.141 29.141 32.398 -3.257 RESID 191 (M): H 7.827 7.827 7.504 0.323 RESID 192 (I): N 121.222 121.222 118.526 2.696 RESID 192 (I): HA 3.548 3.548 3.935 -0.387 RESID 192 (I): CA 62.245 62.245 64.299 -2.054 RESID 192 (I): CB 36.148 36.148 37.693 -1.545 RESID 192 (I): H 8.189 8.189 7.423 0.766 RESID 193 (M): N 116.171 116.171 117.406 -1.235 RESID 193 (M): HA 4.331 4.331 4.301 0.030 RESID 193 (M): CA 54.085 54.085 56.457 -2.372 RESID 193 (M): CB 28.849 28.849 30.943 -2.094 RESID 193 (M): H 7.632 7.632 7.628 0.004 RESID 194 (D): N 122.971 122.971 118.960 4.011 RESID 194 (D): HA 4.231 4.231 4.523 -0.292 RESID 194 (D): CA 55.322 55.322 55.819 -0.497 RESID 194 (D): CB 40.060 40.060 41.299 -1.239 RESID 194 (D): H 8.802 8.802 7.813 0.989 RESID 195 (R): N 119.387 119.387 119.385 0.002 RESID 195 (R): HA 3.933 3.933 4.178 -0.245 RESID 195 (R): CA 55.770 55.770 58.317 -2.547 RESID 195 (R): CB 27.078 27.078 30.094 -3.016 RESID 195 (R): H 7.796 7.796 7.502 0.294 RESID 196 (L): N 118.014 118.014 115.351 2.663 RESID 196 (L): HA 3.764 3.764 4.267 -0.503 RESID 196 (L): CA 54.450 54.450 55.547 -1.097 RESID 196 (L): CB 39.829 39.829 42.744 -2.915 RESID 196 (L): H 7.176 7.176 7.395 -0.219 RESID 197 (Y): N 115.117 115.117 119.043 -3.926 RESID 197 (Y): HA 4.784 4.784 4.717 0.067 RESID 197 (Y): CA 55.120 55.120 56.800 -1.680 RESID 197 (Y): CB 39.360 39.360 38.506 0.854 RESID 197 (Y): H 7.941 7.941 7.400 0.541 RESID 198 (G): N 111.692 111.692 107.833 3.859 RESID 198 (G): CA 41.330 41.330 45.123 -3.793 RESID 198 (G): H 8.070 8.070 8.004 0.066 RESID 199 (G): N 100.236 100.236 107.080 -6.844 RESID 199 (G): CA 44.419 44.419 44.649 -0.230 RESID 199 (G): H 7.755 7.755 7.999 -0.244 RESID 200 (V): N 122.179 122.179 118.216 3.963 RESID 200 (V): HA 3.694 3.694 3.544 0.150 RESID 200 (V): CA 61.621 61.621 63.939 -2.318 RESID 200 (V): CB 29.141 29.141 32.568 -3.427 RESID 200 (V): H 8.087 8.087 7.585 0.502 RESID 201 (C): N 121.071 121.071 126.850 -5.779 RESID 201 (C): HA 4.943 4.943 4.777 0.166 RESID 201 (C): CA 53.821 53.821 59.262 -5.441 RESID 201 (C): CB 26.777 26.777 30.517 -3.740 RESID 201 (C): H 9.177 9.177 8.927 0.250 RESID 202 (Y): N 127.927 127.927 119.163 8.764 RESID 202 (Y): HA 5.190 5.190 4.699 0.491 RESID 202 (Y): CA 54.430 54.430 56.862 -2.432 RESID 202 (Y): CB 39.657 39.657 41.617 -1.960 RESID 202 (Y): H 7.748 7.748 7.803 -0.055 RESID 203 (A): N 128.633 128.633 125.615 3.018 RESID 203 (A): HA 4.668 4.668 4.840 -0.172 RESID 203 (A): CA 47.838 47.838 50.746 -2.908 RESID 203 (A): CB 20.030 20.030 22.453 -2.423 RESID 203 (A): H 8.135 8.135 7.541 0.594 RESID 204 (G): N 107.366 107.366 106.894 0.472 RESID 204 (G): CA 41.300 41.300 45.548 -4.248 RESID 204 (G): H 8.798 8.798 8.431 0.367 RESID 205 (I): N 122.700 122.700 119.500 3.200 RESID 205 (I): CB 36.207 36.207 40.866 -4.659 RESID 205 (I): H 8.882 8.882 8.329 0.553 RESID 206 (D): N 129.550 129.550 126.784 2.766 RESID 206 (D): HA 4.524 4.524 4.706 -0.182 RESID 206 (D): CA 51.810 51.810 54.434 -2.624 RESID 206 (D): CB 37.485 37.485 42.181 -4.696 RESID 206 (D): H 8.765 8.765 8.460 0.305 RESID 207 (T): N 113.305 113.305 113.999 -0.694 RESID 207 (T): HA 4.678 4.678 4.471 0.207 RESID 207 (T): CB 69.251 69.251 71.370 -2.119 RESID 207 (T): H 8.111 8.111 8.134 -0.023 RESID 208 (D): N 123.334 123.334 122.346 0.988 RESID 208 (D): HA 4.710 4.710 5.123 -0.413 RESID 208 (D): CA 49.620 49.620 51.248 -1.628 RESID 208 (D): CB 39.160 39.160 43.148 -3.987 RESID 208 (D): H 8.576 8.576 8.511 0.065 RESID 210 (E): N 118.451 118.451 118.372 0.079 RESID 210 (E): HA 4.204 4.204 4.239 -0.035 RESID 210 (E): CA 55.334 55.334 58.455 -3.121 RESID 210 (E): CB 27.248 27.248 30.025 -2.777 RESID 210 (E): H 7.798 7.798 8.659 -0.861 RESID 211 (L): N 119.247 119.247 118.450 0.797 RESID 211 (L): HA 4.332 4.332 4.534 -0.202 RESID 211 (L): CA 51.248 51.248 53.994 -2.746 RESID 211 (L): H 9.677 9.677 8.172 1.505 RESID 212 (K): N 120.800 120.800 115.284 5.516 RESID 212 (K): HA 4.019 4.019 3.966 0.053 RESID 212 (K): CA 53.652 53.652 57.731 -4.079 RESID 212 (K): H 8.105 8.105 8.272 -0.167 RESID 213 (Y): N 118.900 118.900 117.986 0.914 RESID 213 (Y): H 7.305 7.305 7.408 -0.103 RESID 215 (K): N 119.800 119.800 123.722 -3.922 RESID 215 (K): HA 4.299 4.299 4.337 -0.038 RESID 215 (K): CA 52.560 52.560 56.127 -3.567 RESID 215 (K): H 8.364 8.364 8.135 0.229 RESID 216 (G): N 109.618 109.618 106.813 2.805 RESID 216 (G): CA 42.820 42.820 45.089 -2.269 RESID 216 (G): H 8.190 8.190 8.426 -0.236 RESID 217 (A): N 121.816 121.816 120.621 1.195 RESID 217 (A): HA 4.922 4.922 5.680 -0.758 RESID 217 (A): H 7.476 7.476 7.366 0.110 RESID 218 (G): N 107.137 107.137 106.913 0.224 RESID 218 (G): CA 42.437 42.437 45.617 -3.180 RESID 218 (G): H 8.489 8.489 8.117 0.372 RESID 219 (R): N 119.609 119.609 116.785 2.824 RESID 219 (R): HA 5.478 5.478 4.713 0.765 RESID 219 (R): CA 51.409 51.409 56.514 -5.105 RESID 219 (R): CB 32.440 32.440 33.038 -0.598 RESID 219 (R): H 9.024 9.024 8.855 0.169 RESID 220 (V): N 119.200 119.200 114.004 5.196 RESID 220 (V): HA 4.502 4.502 4.565 -0.063 RESID 220 (V): CA 57.918 57.918 60.342 -2.424 RESID 220 (V): H 8.156 8.156 7.878 0.278 RESID 221 (A): N 130.527 130.527 122.008 8.519 RESID 221 (A): HA 5.161 5.161 5.458 -0.297 RESID 221 (A): CA 47.750 47.750 51.397 -3.647 RESID 221 (A): CB 19.901 19.901 21.280 -1.379 RESID 221 (A): H 9.078 9.078 8.823 0.255 RESID 222 (F): N 121.051 121.051 118.754 2.297 RESID 222 (F): HA 5.479 5.479 4.974 0.505 RESID 222 (F): CA 53.880 53.880 55.646 -1.766 RESID 222 (F): CB 40.178 40.178 39.131 1.047 RESID 222 (F): H 8.490 8.490 8.235 0.255 RESID 223 (S): N 114.321 114.321 120.175 -5.854 RESID 223 (S): HA 4.476 4.476 3.161 1.315 RESID 223 (S): CA 54.827 54.827 59.197 -4.370 RESID 223 (S): CB 61.726 61.726 61.038 0.688 RESID 223 (S): H 10.068 10.068 7.642 2.426 RESID 224 (N): N 117.366 117.366 117.727 -0.361 RESID 224 (N): HA 4.953 4.953 4.834 0.119 RESID 224 (N): CA 49.240 49.240 53.354 -4.114 RESID 224 (N): H 7.305 7.305 8.529 -1.224 RESID 226 (Q): N 119.965 119.965 120.412 -0.447 RESID 226 (Q): HA 3.862 3.862 3.904 -0.042 RESID 226 (Q): CA 57.061 57.061 58.342 -1.281 RESID 226 (Q): CB 24.752 24.752 28.648 -3.896 RESID 226 (Q): H 8.208 8.208 8.938 -0.730 RESID 227 (S): N 120.310 120.310 114.413 5.897 RESID 227 (S): HA 3.903 3.903 4.198 -0.295 RESID 227 (S): CA 60.013 60.013 61.368 -1.355 RESID 227 (S): CB 60.731 60.731 62.822 -2.091 RESID 227 (S): H 8.440 8.440 8.309 0.131 RESID 228 (Y): N 119.894 119.894 120.838 -0.944 RESID 228 (Y): HA 2.977 2.977 3.946 -0.969 RESID 228 (Y): CA 57.780 57.780 59.728 -1.948 RESID 228 (Y): CB 35.028 35.028 37.699 -2.671 RESID 228 (Y): H 6.301 6.301 7.346 -1.045 RESID 229 (I): N 118.643 118.643 118.936 -0.293 RESID 229 (I): HA 3.204 3.204 3.054 0.150 RESID 229 (I): CA 59.746 59.746 62.340 -2.595 RESID 229 (I): CB 33.988 33.988 36.049 -2.061 RESID 229 (I): H 8.218 8.218 6.968 1.250 RESID 230 (A): N 125.700 125.700 121.351 4.349 RESID 230 (A): HA 3.739 3.739 3.925 -0.186 RESID 230 (A): H 7.749 7.749 7.619 0.130 RESID 231 (A): N 121.943 121.943 117.936 4.007 RESID 231 (A): HA 2.786 2.786 4.428 -1.642 RESID 231 (A): CA 51.540 51.540 53.023 -1.483 RESID 231 (A): CB 15.400 15.400 19.936 -4.536 RESID 231 (A): H 6.989 6.989 7.289 -0.300 RESID 232 (I): N 111.341 111.341 117.626 -6.285 RESID 232 (I): HA 3.501 3.501 4.161 -0.660 RESID 232 (I): CA 59.987 59.987 61.419 -1.432 RESID 232 (I): CB 34.285 34.285 39.534 -5.249 RESID 232 (I): H 7.514 7.514 7.585 -0.071 RESID 233 (S): N 117.067 117.067 116.057 1.010 RESID 233 (S): HA 4.007 4.007 4.315 -0.308 RESID 233 (S): CA 57.955 57.955 59.924 -1.969 RESID 233 (S): CB 60.090 60.090 63.184 -3.094 RESID 233 (S): H 7.786 7.786 7.657 0.129 RESID 234 (A): N 125.212 125.212 123.886 1.326 RESID 234 (A): HA 4.218 4.218 4.232 -0.014 RESID 234 (A): CA 50.332 50.332 53.047 -2.715 RESID 234 (A): CB 16.181 16.181 18.858 -2.677 RESID 234 (A): H 7.058 7.058 8.203 -1.145 RESID 235 (R): N 115.145 115.145 113.156 1.989 RESID 235 (R): HA 3.657 3.657 3.708 -0.051 RESID 235 (R): CA 57.898 57.898 57.806 0.092 RESID 235 (R): CB 26.803 26.803 28.208 -1.405 RESID 235 (R): H 7.294 7.294 7.939 -0.645 RESID 236 (F): N 117.855 117.855 115.855 2.000 RESID 236 (F): HA 5.560 5.560 5.116 0.444 RESID 236 (F): CA 53.134 53.134 57.387 -4.253 RESID 236 (F): CB 38.926 38.926 43.657 -4.731 RESID 236 (F): H 8.324 8.324 7.712 0.612 RESID 237 (V): N 121.353 121.353 119.363 1.990 RESID 237 (V): HA 4.219 4.219 4.542 -0.323 RESID 237 (V): CA 57.420 57.420 60.613 -3.193 RESID 237 (V): CB 32.989 32.989 35.272 -2.283 RESID 237 (V): H 8.651 8.651 8.455 0.196 RESID 238 (Q): N 127.520 127.520 123.363 4.157 RESID 238 (Q): HA 4.313 4.313 4.283 0.030 RESID 238 (Q): CA 51.860 51.860 57.623 -5.763 RESID 238 (Q): CB 25.171 25.171 29.392 -4.221 RESID 238 (Q): H 8.521 8.521 8.432 0.089 RESID 239 (L): N 129.257 129.257 114.493 14.764 RESID 239 (L): HA 4.196 4.196 4.045 0.151 RESID 239 (L): CA 51.580 51.580 55.687 -4.107 RESID 239 (L): CB 39.241 39.241 41.818 -2.577 RESID 239 (L): H 8.990 8.990 7.785 1.205 RESID 240 (Q): N 123.621 123.621 120.201 3.420 RESID 240 (Q): HA 5.048 5.048 4.530 0.518 RESID 240 (Q): CA 51.548 51.548 55.803 -4.255 RESID 240 (Q): CB 27.620 27.620 29.736 -2.116 RESID 240 (Q): H 7.821 7.821 8.598 -0.777 RESID 241 (H): N 125.123 125.123 119.932 5.191 RESID 241 (H): HA 4.385 4.385 5.024 -0.639 RESID 241 (H): CA 53.950 53.950 55.405 -1.455 RESID 241 (H): CB 29.706 29.706 32.945 -3.239 RESID 241 (H): H 8.327 8.327 8.023 0.304 RESID 244 (I): N 122.800 122.800 121.534 1.266 RESID 244 (I): HA 3.813 3.813 4.057 -0.244 RESID 244 (I): CA 58.200 58.200 60.792 -2.592 RESID 244 (I): CB 35.039 35.039 38.836 -3.797 RESID 244 (I): H 8.075 8.075 7.516 0.559 RESID 245 (D): N 129.002 129.002 124.141 4.861 RESID 245 (D): HA 5.132 5.132 4.882 0.250 RESID 245 (D): CA 50.628 50.628 53.598 -2.970 RESID 245 (D): CB 38.310 38.310 44.745 -6.435 RESID 245 (D): H 8.231 8.231 8.328 -0.097 RESID 246 (K): N 125.106 125.106 118.516 6.590 RESID 246 (K): HA 4.475 4.475 3.834 0.641 RESID 246 (K): CA 51.812 51.812 58.395 -6.583 RESID 246 (K): CB 33.996 33.996 31.269 2.727 RESID 246 (K): H 8.498 8.498 8.650 -0.152 RESID 247 (R): N 128.309 128.309 116.276 12.033 RESID 247 (R): HA 4.716 4.716 5.052 -0.336 RESID 247 (R): CA 53.080 53.080 55.494 -2.414 RESID 247 (R): CB 28.187 28.187 33.822 -5.635 RESID 247 (R): H 8.446 8.446 7.840 0.606 RESID 248 (V): N 121.880 121.880 114.275 7.605 RESID 248 (V): HA 4.810 4.810 4.605 0.205 RESID 248 (V): CA 56.320 56.320 59.488 -3.168 RESID 248 (V): CB 30.494 30.494 35.376 -4.882 RESID 248 (V): H 9.013 9.013 8.343 0.670 RESID 249 (E): N 122.036 122.036 121.662 0.374 RESID 249 (E): HA 4.421 4.421 4.446 -0.025 RESID 249 (E): CA 51.500 51.500 54.676 -3.176 RESID 249 (E): CB 29.500 29.500 30.907 -1.407 RESID 249 (E): H 8.071 8.071 8.004 0.067 RESID 250 (V): N 124.823 124.823 122.136 2.687 RESID 250 (V): HA 5.013 5.013 4.828 0.185 RESID 250 (V): CA 57.420 57.420 61.167 -3.747 RESID 250 (V): CB 31.083 31.083 33.354 -2.271 RESID 250 (V): H 8.864 8.864 8.339 0.525 RESID 251 (K): N 124.108 124.108 123.080 1.028 RESID 251 (K): HA 4.856 4.856 4.923 -0.067 RESID 251 (K): CA 50.475 50.475 53.965 -3.490 RESID 251 (K): CB 31.807 31.807 32.917 -1.110 RESID 251 (K): H 8.793 8.793 8.817 -0.024 RESID 253 (Y): N 125.100 125.100 121.627 3.473 RESID 253 (Y): HA 4.292 4.292 4.445 -0.153 RESID 253 (Y): CA 56.520 56.520 59.531 -3.011 RESID 253 (Y): CB 36.872 36.872 39.617 -2.745 RESID 253 (Y): H 8.458 8.458 8.561 -0.103 N HA C CA CB H RESID 58 (E): 3.584 ----- ----- ----- ----- -0.073 RESID 59 (R): 2.241 ----- ----- ----- ----- -0.173 RESID 60 (V): 3.407 -0.309 ----- -2.877 -4.280 -0.409 RESID 61 (E): 1.916 -0.478 ----- -2.571 -2.999 -0.451 RESID 62 (R): 4.149 -0.049 ----- -3.811 0.791 0.701 RESID 63 (Y): 2.817 -0.028 ----- -1.886 -1.710 1.148 RESID 64 (S): -2.011 ----- ----- ----- ----- 0.067 RESID 65 (R): 0.531 -0.373 ----- -1.232 ----- 0.110 RESID 66 (K): -1.722 0.836 ----- -3.488 ----- 0.630 RESID 67 (V): 4.378 0.085 ----- -5.005 1.187 1.263 RESID 68 (F): -0.910 ----- ----- ----- -4.886 -1.150 RESID 69 (V): 5.216 0.400 ----- -3.810 -5.246 0.265 RESID 70 (G): 0.745 ----- ----- -4.705 ----- 0.475 RESID 71 (G): -0.037 ----- ----- -1.695 ----- -0.110 RESID 72 (L): -1.822 -0.284 ----- -3.687 -3.538 0.603 RESID 74 (P): ----- -0.187 ----- -2.195 ----- ----- RESID 75 (D): -0.416 -0.532 ----- -6.076 -4.119 -0.433 RESID 76 (I): -1.303 0.382 ----- -4.070 ----- -1.043 RESID 77 (D): 0.966 -0.401 ----- -3.921 -5.093 0.093 RESID 78 (E): 1.487 -0.341 ----- -2.253 -2.195 -0.349 RESID 79 (D): 3.148 -0.158 ----- ----- ----- -0.245 RESID 80 (E): 2.881 -0.022 ----- -3.428 -2.677 0.438 RESID 81 (I): 4.285 -0.400 ----- -0.490 -2.598 0.734 RESID 82 (T): 0.639 -0.498 ----- -0.453 -3.089 0.672 RESID 83 (A): 1.755 -0.592 ----- -0.656 -4.399 0.980 RESID 84 (S): -1.224 -0.218 ----- -2.864 -3.240 -0.278 RESID 85 (F): -4.860 0.318 ----- -1.777 ----- -0.247 RESID 86 (R): 0.119 ----- ----- ----- ----- -0.479 RESID 87 (R): -0.345 ----- ----- ----- ----- -0.315 RESID 88 (F): 0.226 -0.305 ----- -0.729 -5.842 -0.422 RESID 89 (G): -0.501 ----- ----- ----- ----- -0.816 RESID 90 (P): ----- -0.120 ----- -2.657 -3.120 ----- RESID 91 (L): 4.871 0.197 ----- -0.004 -4.933 0.293 RESID 92 (I): -1.788 -0.110 ----- -3.509 -3.072 -0.803 RESID 93 (V): 0.018 -0.072 ----- ----- ----- 0.293 RESID 94 (D): 1.678 0.255 ----- ----- -0.930 0.675 RESID 95 (W): -2.532 -0.329 ----- ----- ----- -0.156 RESID 98 (K): 3.857 ----- ----- ----- ----- 0.042 RESID 100 (E): 1.264 ----- ----- ----- ----- 0.425 RESID 105 (F): -2.892 ----- ----- ----- ----- -0.528 RESID 108 (K): -0.122 ----- ----- ----- ----- 0.953 RESID 109 (G): -1.960 ----- ----- -2.849 ----- -1.026 RESID 110 (Y): -3.684 0.499 ----- -2.803 -0.861 -0.485 RESID 111 (A): -1.735 -0.375 ----- -4.046 -3.352 -0.097 RESID 112 (F): -3.243 ----- ----- ----- ----- 0.875 RESID 113 (L): 0.574 -1.038 ----- -4.396 -7.757 0.197 RESID 114 (L): 11.322 -0.661 ----- -3.433 -7.643 -0.228 RESID 115 (F): 6.079 ----- ----- ----- ----- -0.248 RESID 116 (Q): 0.735 -0.200 ----- ----- ----- -0.366 RESID 117 (D): 0.978 0.067 ----- ----- ----- 0.965 RESID 118 (E): 3.234 -0.645 ----- ----- ----- 0.345 RESID 119 (S): 2.134 ----- ----- ----- ----- -0.084 RESID 120 (S): 1.546 -0.280 ----- -2.632 -1.979 -0.219 RESID 121 (V): -0.089 -1.056 ----- -3.173 -4.045 -0.186 RESID 122 (Q): -1.690 -0.575 ----- ----- ----- -1.072 RESID 123 (A): -1.633 -0.081 ----- ----- ----- -0.464 RESID 124 (L): 3.831 -1.635 ----- -2.643 -4.401 -0.135 RESID 125 (I): 3.056 -0.459 ----- -1.213 ----- 0.463 RESID 126 (D): -1.355 -0.299 ----- -1.696 -3.882 0.249 RESID 127 (A): -0.162 -0.074 ----- -2.801 -0.762 -0.130 RESID 128 (C): 1.442 -0.152 ----- 2.733 -2.673 0.177 RESID 129 (I): 0.485 0.160 ----- -5.372 -1.565 0.820 RESID 130 (E): 1.855 0.623 ----- -3.391 -4.564 -0.014 RESID 131 (E): 3.812 -0.120 ----- -1.759 -2.463 0.729 RESID 133 (G): 0.113 ----- ----- -2.215 ----- 0.750 RESID 134 (K): 6.538 0.041 ----- -3.285 -0.792 0.630 RESID 135 (L): 2.833 ----- ----- ----- ----- 0.084 RESID 136 (Y): 0.588 0.510 ----- -3.402 -2.818 0.223 RESID 137 (L): 2.218 0.090 ----- -2.468 -1.649 0.335 RESID 138 (C): 1.350 0.382 ----- -0.440 -0.746 -0.265 RESID 139 (V): 2.608 0.275 ----- -5.947 0.493 1.179 RESID 140 (S): 4.249 0.459 ----- -3.505 0.613 0.470 RESID 141 (S): 5.322 ----- ----- ----- ----- 0.931 RESID 142 (P): ----- -0.494 ----- -1.182 -1.953 ----- RESID 143 (T): -4.917 ----- ----- ----- ----- -0.571 RESID 144 (I): 4.962 -0.197 ----- -2.737 -5.344 -0.030 RESID 145 (K): -1.855 -0.105 ----- -5.016 -4.184 0.115 RESID 146 (D): -0.004 -0.909 ----- -2.688 -5.357 0.286 RESID 147 (K): 3.626 ----- ----- ----- ----- 0.826 RESID 149 (V): 9.490 0.082 ----- ----- -3.794 1.212 RESID 150 (Q): -0.839 ----- ----- ----- -3.289 -0.222 RESID 151 (I): 3.696 ----- ----- ----- -6.763 0.134 RESID 152 (R): 3.010 0.270 ----- -3.079 -3.676 0.948 RESID 153 (P): ----- 0.282 ----- -3.355 -2.564 ----- RESID 154 (W): 3.660 0.457 ----- -3.533 -2.987 2.646 RESID 155 (N): 6.836 -0.653 ----- -2.124 -1.762 0.591 RESID 156 (L): 7.355 -0.641 ----- -2.239 -2.428 0.323 RESID 157 (S): -0.575 -0.460 ----- -2.547 -4.180 0.351 RESID 158 (D): -0.857 0.061 ----- -1.669 -4.699 -0.120 RESID 159 (S): -3.620 0.582 ----- -2.649 -2.436 -0.401 RESID 160 (D): -0.597 0.797 ----- -2.584 2.181 -0.254 RESID 161 (F): -3.578 -0.122 ----- ----- -3.785 0.079 RESID 162 (V): 8.096 -0.609 ----- -3.675 -6.136 -0.554 RESID 163 (M): 3.232 -0.911 ----- -1.332 -2.663 -1.931 RESID 164 (D): -3.746 -0.052 ----- ----- -3.137 -0.070 RESID 166 (S): 2.269 -0.453 ----- -1.792 -3.021 0.093 RESID 167 (Q): -0.139 -0.214 ----- ----- -4.227 -1.127 RESID 168 (P): ----- -0.404 ----- -3.517 -3.959 ----- RESID 169 (L): 2.239 -0.627 ----- -3.474 -4.397 0.007 RESID 170 (D): 1.947 ----- ----- ----- ----- 0.199 RESID 171 (P): ----- -0.501 ----- -1.779 -2.759 ----- RESID 172 (R): -3.738 -0.281 ----- -2.250 -3.331 -0.207 RESID 173 (K): 0.191 -1.167 ----- -2.919 -3.303 -0.391 RESID 174 (T): 0.297 0.529 ----- -3.982 -4.048 -0.548 RESID 175 (I): -2.511 0.533 ----- -3.866 -5.872 0.297 RESID 176 (F): -0.129 -0.442 ----- -2.265 -4.362 0.265 RESID 177 (V): 3.260 0.480 ----- -3.165 -6.545 -0.403 RESID 178 (G): 1.932 ----- ----- -2.178 ----- 1.239 RESID 179 (G): -1.172 ----- ----- -2.765 ----- 0.039 RESID 180 (V): 2.648 -1.622 ----- -0.990 -2.659 -0.566 RESID 181 (P): ----- -0.334 ----- -3.230 ----- ----- RESID 182 (R): 10.099 ----- ----- ----- ----- 0.136 RESID 183 (P): ----- -0.334 ----- -2.769 -2.966 ----- RESID 184 (L): 2.654 -0.687 ----- -0.172 -2.548 -0.287 RESID 185 (R): 3.646 0.297 ----- ----- ----- -0.136 RESID 186 (A): 6.430 -0.515 ----- -0.075 -2.712 -0.012 RESID 187 (V): -2.145 -0.694 ----- -5.761 -4.296 0.462 RESID 188 (E): 2.795 -0.476 ----- -3.430 -2.504 -2.633 RESID 189 (L): 1.970 -0.594 ----- -2.626 -3.560 0.123 RESID 190 (A): -3.094 -0.561 ----- -2.163 -2.958 0.302 RESID 191 (M): -0.272 -0.382 ----- -1.968 -3.257 0.323 RESID 192 (I): 2.696 -0.387 ----- -2.054 -1.545 0.766 RESID 193 (M): -1.235 0.030 ----- -2.372 -2.094 0.004 RESID 194 (D): 4.011 -0.292 ----- -0.497 -1.239 0.989 RESID 195 (R): 0.002 -0.245 ----- -2.547 -3.016 0.294 RESID 196 (L): 2.663 -0.503 ----- -1.097 -2.915 -0.219 RESID 197 (Y): -3.926 0.067 ----- -1.680 0.854 0.541 RESID 198 (G): 3.859 ----- ----- -3.793 ----- 0.066 RESID 199 (G): -6.844 ----- ----- -0.230 ----- -0.244 RESID 200 (V): 3.963 0.150 ----- -2.318 -3.427 0.502 RESID 201 (C): -5.779 0.166 ----- -5.441 -3.740 0.250 RESID 202 (Y): 8.764 0.491 ----- -2.432 -1.960 -0.055 RESID 203 (A): 3.018 -0.172 ----- -2.908 -2.423 0.594 RESID 204 (G): 0.472 ----- ----- -4.248 ----- 0.367 RESID 205 (I): 3.200 ----- ----- ----- -4.659 0.553 RESID 206 (D): 2.766 -0.182 ----- -2.624 -4.696 0.305 RESID 207 (T): -0.694 0.207 ----- ----- -2.119 -0.023 RESID 208 (D): 0.988 -0.413 ----- -1.628 -3.987 0.065 RESID 210 (E): 0.079 -0.035 ----- -3.121 -2.777 -0.861 RESID 211 (L): 0.797 -0.202 ----- -2.746 ----- 1.505 RESID 212 (K): 5.516 0.053 ----- -4.079 ----- -0.167 RESID 213 (Y): 0.914 ----- ----- ----- ----- -0.103 RESID 215 (K): -3.922 -0.038 ----- -3.567 ----- 0.229 RESID 216 (G): 2.805 ----- ----- -2.269 ----- -0.236 RESID 217 (A): 1.195 -0.758 ----- ----- ----- 0.110 RESID 218 (G): 0.224 ----- ----- -3.180 ----- 0.372 RESID 219 (R): 2.824 0.765 ----- -5.105 -0.598 0.169 RESID 220 (V): 5.196 -0.063 ----- -2.424 ----- 0.278 RESID 221 (A): 8.519 -0.297 ----- -3.647 -1.379 0.255 RESID 222 (F): 2.297 0.505 ----- -1.766 1.047 0.255 RESID 223 (S): -5.854 1.315 ----- -4.370 0.688 2.426 RESID 224 (N): -0.361 0.119 ----- -4.114 ----- -1.224 RESID 226 (Q): -0.447 -0.042 ----- -1.281 -3.896 -0.730 RESID 227 (S): 5.897 -0.295 ----- -1.355 -2.091 0.131 RESID 228 (Y): -0.944 -0.969 ----- -1.948 -2.671 -1.045 RESID 229 (I): -0.293 0.150 ----- -2.595 -2.061 1.250 RESID 230 (A): 4.349 -0.186 ----- ----- ----- 0.130 RESID 231 (A): 4.007 -1.642 ----- -1.483 -4.536 -0.300 RESID 232 (I): -6.285 -0.660 ----- -1.432 -5.249 -0.071 RESID 233 (S): 1.010 -0.308 ----- -1.969 -3.094 0.129 RESID 234 (A): 1.326 -0.014 ----- -2.715 -2.677 -1.145 RESID 235 (R): 1.989 -0.051 ----- 0.092 -1.405 -0.645 RESID 236 (F): 2.000 0.444 ----- -4.253 -4.731 0.612 RESID 237 (V): 1.990 -0.323 ----- -3.193 -2.283 0.196 RESID 238 (Q): 4.157 0.030 ----- -5.763 -4.221 0.089 RESID 239 (L): 14.764 0.151 ----- -4.107 -2.577 1.205 RESID 240 (Q): 3.420 0.518 ----- -4.255 -2.116 -0.777 RESID 241 (H): 5.191 -0.639 ----- -1.455 -3.239 0.304 RESID 244 (I): 1.266 -0.244 ----- -2.592 -3.797 0.559 RESID 245 (D): 4.861 0.250 ----- -2.970 -6.435 -0.097 RESID 246 (K): 6.590 0.641 ----- -6.583 2.727 -0.152 RESID 247 (R): 12.033 -0.336 ----- -2.414 -5.635 0.606 RESID 248 (V): 7.605 0.205 ----- -3.168 -4.882 0.670 RESID 249 (E): 0.374 -0.025 ----- -3.176 -1.407 0.067 RESID 250 (V): 2.687 0.185 ----- -3.747 -2.271 0.525 RESID 251 (K): 1.028 -0.067 ----- -3.490 -1.110 -0.024 RESID 253 (Y): 3.473 -0.153 ----- -3.011 -2.745 -0.103 DATA CS_STAT_INFO N RMS: 3.801 ppm Count: 169 Average Difference: -1.585 +/- 3.465 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 164 Average Difference: 0.149 +/- 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: 3.080 ppm Count: 136 Average Difference: 2.744 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 3.556 ppm Count: 124 Average Difference: 3.034 +/- 1.862 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 169 Average Difference: -0.097 +/- 0.657 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.359 35.359 39.831 -4.472 RESID 58 (E): N 121.271 121.271 119.819 1.452 RESID 58 (E): H 8.290 8.290 8.578 -0.288 RESID 59 (R): N 123.406 123.406 120.721 2.685 RESID 59 (R): H 8.218 8.218 8.394 -0.176 RESID 60 (V): N 124.100 124.100 120.787 3.313 RESID 60 (V): HA 3.993 3.993 4.253 -0.260 RESID 60 (V): CA 58.790 58.790 62.200 -3.410 RESID 60 (V): CB 29.699 29.699 35.062 -5.363 RESID 60 (V): H 8.076 8.076 8.534 -0.458 RESID 61 (E): N 125.900 125.900 123.883 2.017 RESID 61 (E): HA 4.107 4.107 4.918 -0.811 RESID 61 (E): CA 53.580 53.580 55.978 -2.398 RESID 61 (E): CB 27.290 27.290 30.413 -3.123 RESID 61 (E): H 8.305 8.305 8.700 -0.395 RESID 62 (R): N 123.400 123.400 118.258 5.142 RESID 62 (R): HA 4.225 4.225 4.237 -0.012 RESID 62 (R): CA 52.600 52.600 57.178 -4.578 RESID 62 (R): CB 30.054 30.054 30.299 -0.245 RESID 62 (R): H 8.794 8.794 7.780 1.014 RESID 63 (Y): N 120.324 120.324 117.533 2.791 RESID 63 (Y): HA 5.524 5.524 5.148 0.376 RESID 63 (Y): CA 53.450 53.450 56.066 -2.616 RESID 63 (Y): CB 39.989 39.989 39.150 0.839 RESID 63 (Y): H 8.714 8.714 7.565 1.149 RESID 64 (S): N 111.734 111.734 115.001 -3.267 RESID 64 (S): H 8.518 8.518 8.689 -0.171 RESID 65 (R): N 126.831 126.831 126.101 0.730 RESID 65 (R): HA 4.075 4.075 4.511 -0.436 RESID 65 (R): CA 55.910 55.910 56.311 -0.401 RESID 65 (R): H 8.835 8.835 8.790 0.045 RESID 66 (K): N 121.273 121.273 122.991 -1.718 RESID 66 (K): HA 5.162 5.162 4.130 1.032 RESID 66 (K): CA 51.730 51.730 55.967 -4.237 RESID 66 (K): H 8.170 8.170 7.423 0.747 RESID 67 (V): N 127.500 127.500 124.004 3.496 RESID 67 (V): HA 4.258 4.258 4.405 -0.147 RESID 67 (V): CA 58.100 58.100 61.967 -3.867 RESID 67 (V): CB 33.200 33.200 31.858 1.342 RESID 67 (V): H 9.276 9.276 7.916 1.360 RESID 68 (F): N 128.235 128.235 129.927 -1.692 RESID 68 (F): CB 37.065 37.065 41.707 -4.642 RESID 68 (F): H 7.362 7.362 8.227 -0.865 RESID 69 (V): N 127.600 127.600 123.156 4.444 RESID 69 (V): HA 5.073 5.073 4.791 0.282 RESID 69 (V): CA 55.842 55.842 59.930 -4.088 RESID 69 (V): CB 30.605 30.605 34.065 -3.460 RESID 69 (V): H 8.008 8.008 7.136 0.872 RESID 70 (G): N 110.749 110.749 111.645 -0.896 RESID 70 (G): CA 41.222 41.222 44.287 -3.065 RESID 70 (G): H 8.728 8.728 8.356 0.372 RESID 71 (G): N 109.222 109.222 106.664 2.558 RESID 71 (G): CA 42.774 42.774 45.351 -2.577 RESID 71 (G): H 7.905 7.905 7.383 0.522 RESID 72 (L): N 119.900 119.900 121.089 -1.189 RESID 72 (L): HA 3.945 3.945 4.659 -0.714 RESID 72 (L): CA 50.380 50.380 51.419 -1.040 RESID 72 (L): CB 37.845 37.845 45.968 -8.123 RESID 72 (L): H 8.340 8.340 8.261 0.079 RESID 74 (P): HA 4.199 4.199 4.277 -0.078 RESID 74 (P): CA 60.806 60.806 64.080 -3.274 RESID 75 (D): N 115.230 115.230 116.386 -1.156 RESID 75 (D): HA 3.923 3.923 4.433 -0.510 RESID 75 (D): CA 49.240 49.240 52.353 -3.113 RESID 75 (D): CB 35.792 35.792 41.039 -5.247 RESID 75 (D): H 8.196 8.196 7.709 0.487 RESID 76 (I): N 119.108 119.108 121.256 -2.148 RESID 76 (I): HA 4.485 4.485 3.923 0.562 RESID 76 (I): CA 57.170 57.170 61.810 -4.640 RESID 76 (I): H 6.844 6.844 7.326 -0.482 RESID 77 (D): N 125.800 125.800 125.040 0.760 RESID 77 (D): HA 4.815 4.815 4.493 0.322 RESID 77 (D): CA 48.730 48.730 52.590 -3.860 RESID 77 (D): CB 39.543 39.543 43.915 -4.372 RESID 77 (D): H 8.060 8.060 7.631 0.429 RESID 78 (E): N 118.813 118.813 119.975 -1.162 RESID 78 (E): HA 3.763 3.763 3.691 0.072 RESID 78 (E): CA 57.470 57.470 59.821 -2.351 RESID 78 (E): CB 27.327 27.327 29.649 -2.322 RESID 78 (E): H 8.575 8.575 8.640 -0.065 RESID 79 (D): N 122.700 122.700 118.984 3.716 RESID 79 (D): HA 4.342 4.342 4.505 -0.163 RESID 79 (D): H 8.460 8.460 7.840 0.620 RESID 80 (E): N 123.900 123.900 120.681 3.219 RESID 80 (E): HA 4.151 4.151 4.151 -0.000 RESID 80 (E): CA 55.570 55.570 58.775 -3.204 RESID 80 (E): CB 26.852 26.852 29.555 -2.703 RESID 80 (E): H 8.473 8.473 7.977 0.496 RESID 81 (I): N 123.203 123.203 119.698 3.505 RESID 81 (I): HA 3.524 3.524 3.945 -0.421 RESID 81 (I): CA 63.642 63.642 63.974 -0.332 RESID 81 (I): CB 34.980 34.980 37.823 -2.843 RESID 81 (I): H 8.761 8.761 7.937 0.824 RESID 82 (T): N 116.713 116.713 115.281 1.432 RESID 82 (T): HA 3.575 3.575 4.335 -0.760 RESID 82 (T): CA 65.120 65.120 65.849 -0.729 RESID 82 (T): CB 65.487 65.487 68.822 -3.335 RESID 82 (T): H 8.356 8.356 7.703 0.653 RESID 83 (A): N 122.171 122.171 121.831 0.340 RESID 83 (A): HA 3.923 3.923 4.518 -0.595 RESID 83 (A): CA 52.224 52.224 52.991 -0.767 RESID 83 (A): CB 15.333 15.333 19.494 -4.161 RESID 83 (A): H 8.202 8.202 7.372 0.830 RESID 84 (S): N 113.950 113.950 116.197 -2.247 RESID 84 (S): HA 4.127 4.127 4.145 -0.018 RESID 84 (S): CA 58.935 58.935 61.836 -2.901 RESID 84 (S): CB 60.477 60.477 63.368 -2.891 RESID 84 (S): H 7.748 7.748 7.876 -0.128 RESID 85 (F): N 115.524 115.524 120.298 -4.774 RESID 85 (F): HA 4.812 4.812 4.424 0.388 RESID 85 (F): CA 56.301 56.301 58.940 -2.639 RESID 85 (F): H 7.443 7.443 7.273 0.170 RESID 86 (R): N 122.590 122.590 119.163 3.427 RESID 86 (R): H 8.087 8.087 8.499 -0.412 RESID 87 (R): N 118.400 118.400 117.478 0.922 RESID 87 (R): H 7.807 7.807 7.892 -0.085 RESID 88 (F): N 119.507 119.507 118.345 1.162 RESID 88 (F): HA 4.457 4.457 4.520 -0.063 RESID 88 (F): CA 56.130 56.130 57.459 -1.329 RESID 88 (F): CB 35.540 35.540 39.203 -3.663 RESID 88 (F): H 7.627 7.627 7.496 0.131 RESID 89 (G): N 111.571 111.571 110.348 1.223 RESID 89 (G): H 7.645 7.645 8.487 -0.842 RESID 90 (P): HA 4.228 4.228 4.455 -0.227 RESID 90 (P): CA 60.609 60.609 63.975 -3.366 RESID 90 (P): CB 28.992 28.992 32.381 -3.389 RESID 91 (L): N 121.878 121.878 119.128 2.750 RESID 91 (L): HA 4.968 4.968 4.908 0.060 RESID 91 (L): CA 52.490 52.490 53.471 -0.981 RESID 91 (L): CB 40.648 40.648 45.315 -4.667 RESID 91 (L): H 7.992 7.992 8.150 -0.158 RESID 92 (I): N 116.400 116.400 120.881 -4.481 RESID 92 (I): HA 4.288 4.288 4.045 0.243 RESID 92 (I): CA 56.923 56.923 61.544 -4.621 RESID 92 (I): CB 38.873 38.873 38.945 -0.072 RESID 92 (I): H 7.601 7.601 8.311 -0.710 RESID 93 (V): N 123.826 123.826 122.500 1.326 RESID 93 (V): HA 4.626 4.626 3.917 0.709 RESID 93 (V): H 8.412 8.412 8.058 0.354 RESID 94 (D): N 126.401 126.401 122.957 3.444 RESID 94 (D): HA 4.635 4.635 4.631 0.004 RESID 94 (D): CB 43.133 43.133 40.959 2.174 RESID 94 (D): H 9.072 9.072 8.402 0.670 RESID 95 (W): N 118.737 118.737 118.044 0.693 RESID 95 (W): HA 4.782 4.782 5.117 -0.335 RESID 95 (W): H 7.724 7.724 7.037 0.687 RESID 98 (K): N 124.200 124.200 125.247 -1.047 RESID 98 (K): H 7.734 7.734 7.960 -0.226 RESID 100 (E): N 117.500 117.500 118.173 -0.673 RESID 100 (E): H 8.040 8.040 8.409 -0.369 RESID 105 (F): N 118.793 118.793 121.672 -2.879 RESID 105 (F): H 7.483 7.483 7.529 -0.046 RESID 108 (K): N 117.810 117.810 117.861 -0.051 RESID 108 (K): H 8.146 8.146 8.366 -0.220 RESID 109 (G): N 106.220 106.220 109.126 -2.906 RESID 109 (G): CA 43.230 43.230 44.499 -1.269 RESID 109 (G): H 7.186 7.186 7.900 -0.714 RESID 110 (Y): N 115.198 115.198 118.710 -3.512 RESID 110 (Y): HA 5.310 5.310 4.844 0.466 RESID 110 (Y): CA 51.670 51.670 55.635 -3.965 RESID 110 (Y): CB 38.773 38.773 40.278 -1.505 RESID 110 (Y): H 6.865 6.865 7.936 -1.071 RESID 111 (A): N 120.226 120.226 120.152 0.074 RESID 111 (A): HA 4.269 4.269 4.630 -0.361 RESID 111 (A): CA 47.309 47.309 50.746 -3.437 RESID 111 (A): CB 19.454 19.454 22.293 -2.839 RESID 111 (A): H 8.583 8.583 7.638 0.945 RESID 112 (F): N 114.600 114.600 119.926 -5.326 RESID 112 (F): H 9.000 9.000 7.968 1.032 RESID 113 (L): N 121.652 121.652 120.872 0.780 RESID 113 (L): HA 4.274 4.274 5.216 -0.942 RESID 113 (L): CA 49.340 49.340 53.524 -4.184 RESID 113 (L): CB 37.780 37.780 45.166 -7.386 RESID 113 (L): H 9.131 9.131 8.258 0.873 RESID 114 (L): N 124.996 124.996 120.747 4.249 RESID 114 (L): HA 4.768 4.768 4.290 0.478 RESID 114 (L): CA 50.230 50.230 53.522 -3.292 RESID 114 (L): CB 37.780 37.780 43.314 -5.534 RESID 114 (L): H 8.770 8.770 7.785 0.985 RESID 115 (F): N 125.100 125.100 120.510 4.590 RESID 115 (F): H 8.474 8.474 6.939 1.535 RESID 116 (Q): N 122.313 122.313 118.761 3.552 RESID 116 (Q): HA 3.894 3.894 4.268 -0.374 RESID 116 (Q): H 8.074 8.074 8.479 -0.405 RESID 117 (D): N 117.800 117.800 119.488 -1.688 RESID 117 (D): HA 4.948 4.948 4.831 0.117 RESID 117 (D): H 8.815 8.815 7.937 0.878 RESID 118 (E): N 126.573 126.573 123.525 3.048 RESID 118 (E): HA 3.708 3.708 4.562 -0.854 RESID 118 (E): H 9.228 9.228 8.920 0.308 RESID 119 (S): N 116.603 116.603 117.330 -0.727 RESID 119 (S): H 8.842 8.842 8.269 0.573 RESID 120 (S): N 120.418 120.418 117.800 2.618 RESID 120 (S): HA 4.055 4.055 4.271 -0.216 RESID 120 (S): CA 58.870 58.870 60.908 -2.038 RESID 120 (S): CB 60.604 60.604 62.762 -2.158 RESID 120 (S): H 7.585 7.585 8.785 -1.200 RESID 121 (V): N 120.811 120.811 121.553 -0.742 RESID 121 (V): HA 2.784 2.784 3.657 -0.873 RESID 121 (V): CA 63.281 63.281 66.279 -2.998 RESID 121 (V): CB 27.795 27.795 31.477 -3.682 RESID 121 (V): H 7.278 7.278 8.123 -0.845 RESID 122 (Q): N 117.760 117.760 119.105 -1.345 RESID 122 (Q): HA 3.598 3.598 4.244 -0.646 RESID 122 (Q): H 7.085 7.085 7.634 -0.549 RESID 123 (A): N 120.859 120.859 122.842 -1.983 RESID 123 (A): HA 4.038 4.038 4.120 -0.082 RESID 123 (A): H 7.189 7.189 7.481 -0.292 RESID 124 (L): N 121.200 121.200 118.906 2.294 RESID 124 (L): HA 2.632 2.632 4.024 -1.392 RESID 124 (L): CA 54.190 54.190 57.474 -3.284 RESID 124 (L): CB 37.795 37.795 41.163 -3.368 RESID 124 (L): H 7.422 7.422 8.110 -0.688 RESID 125 (I): N 121.069 121.069 117.997 3.072 RESID 125 (I): HA 3.353 3.353 3.838 -0.485 RESID 125 (I): CA 62.708 62.708 64.826 -2.118 RESID 125 (I): H 7.998 7.998 7.508 0.490 RESID 126 (D): N 119.629 119.629 119.581 0.048 RESID 126 (D): HA 4.268 4.268 4.568 -0.300 RESID 126 (D): CA 53.740 53.740 55.112 -1.372 RESID 126 (D): CB 37.669 37.669 41.322 -3.653 RESID 126 (D): H 8.093 8.093 7.747 0.346 RESID 127 (A): N 121.521 121.521 120.719 0.802 RESID 127 (A): HA 4.375 4.375 4.240 0.135 RESID 127 (A): CA 49.382 49.382 52.873 -3.491 RESID 127 (A): CB 17.572 17.572 18.454 -0.882 RESID 127 (A): H 7.401 7.401 7.528 -0.127 RESID 128 (C): N 117.604 117.604 115.969 1.635 RESID 128 (C): HA 4.513 4.513 4.969 -0.456 RESID 128 (C): CA 58.740 58.740 57.285 1.455 RESID 128 (C): CB 27.155 27.155 30.527 -3.372 RESID 128 (C): H 7.317 7.317 7.285 0.032 RESID 129 (I): N 121.508 121.508 121.421 0.087 RESID 129 (I): HA 4.278 4.278 4.295 -0.017 RESID 129 (I): CA 57.170 57.170 62.434 -5.264 RESID 129 (I): CB 37.118 37.118 39.000 -1.882 RESID 129 (I): H 8.959 8.959 8.220 0.740 RESID 130 (E): N 127.148 127.148 124.808 2.340 RESID 130 (E): HA 5.313 5.313 4.692 0.621 RESID 130 (E): CA 51.701 51.701 55.384 -3.683 RESID 130 (E): CB 28.511 28.511 32.537 -4.026 RESID 130 (E): H 8.393 8.393 8.408 -0.015 RESID 131 (E): N 127.652 127.652 124.604 3.048 RESID 131 (E): HA 4.456 4.456 4.670 -0.214 RESID 131 (E): CA 53.082 53.082 54.875 -1.793 RESID 131 (E): CB 29.669 29.669 32.472 -2.803 RESID 131 (E): H 9.126 9.126 8.590 0.536 RESID 133 (G): N 104.859 104.859 106.059 -1.200 RESID 133 (G): CA 42.577 42.577 45.057 -2.481 RESID 133 (G): H 8.791 8.791 8.531 0.260 RESID 134 (K): N 122.658 122.658 116.563 6.095 RESID 134 (K): HA 4.407 4.407 4.452 -0.045 RESID 134 (K): CA 51.842 51.842 55.688 -3.846 RESID 134 (K): CB 33.345 33.345 33.863 -0.518 RESID 134 (K): H 7.808 7.808 7.446 0.362 RESID 135 (L): N 121.163 121.163 119.112 2.051 RESID 135 (L): H 8.109 8.109 8.095 0.014 RESID 136 (Y): N 117.663 117.663 121.012 -3.349 RESID 136 (Y): HA 5.690 5.690 5.327 0.363 RESID 136 (Y): CA 53.749 53.749 56.902 -3.153 RESID 136 (Y): CB 39.997 39.997 42.273 -2.276 RESID 136 (Y): H 8.893 8.893 8.501 0.392 RESID 137 (L): N 122.600 122.600 121.752 0.848 RESID 137 (L): HA 4.698 4.698 4.881 -0.183 RESID 137 (L): CA 50.890 50.890 52.545 -1.655 RESID 137 (L): CB 43.361 43.361 46.545 -3.184 RESID 137 (L): H 8.672 8.672 8.751 -0.079 RESID 138 (C): N 122.716 122.716 122.036 0.680 RESID 138 (C): HA 4.979 4.979 4.580 0.399 RESID 138 (C): CA 56.767 56.767 58.280 -1.513 RESID 138 (C): CB 25.374 25.374 26.733 -1.359 RESID 138 (C): H 8.351 8.351 8.490 -0.139 RESID 139 (V): N 120.003 120.003 116.027 3.976 RESID 139 (V): HA 4.358 4.358 3.944 0.414 RESID 139 (V): CA 57.270 57.270 62.983 -5.713 RESID 139 (V): CB 32.351 32.351 31.661 0.690 RESID 139 (V): H 8.504 8.504 7.565 0.939 RESID 140 (S): N 117.330 117.330 113.621 3.709 RESID 140 (S): HA 5.279 5.279 4.446 0.833 RESID 140 (S): CA 54.327 54.327 58.014 -3.687 RESID 140 (S): CB 62.714 62.714 64.038 -1.324 RESID 140 (S): H 8.230 8.230 7.449 0.781 RESID 141 (S): N 123.696 123.696 121.166 2.530 RESID 141 (S): H 9.237 9.237 8.640 0.597 RESID 142 (P): HA 4.152 4.152 4.612 -0.460 RESID 142 (P): CA 62.677 62.677 62.789 -0.112 RESID 142 (P): CB 29.152 29.152 31.926 -2.774 RESID 143 (T): N 104.358 104.358 110.549 -6.191 RESID 143 (T): H 7.663 7.663 8.533 -0.870 RESID 144 (I): N 125.490 125.490 114.917 10.573 RESID 144 (I): HA 4.176 4.176 4.125 0.051 RESID 144 (I): CA 57.360 57.360 58.652 -1.292 RESID 144 (I): CB 36.030 36.030 37.026 -0.996 RESID 144 (I): H 7.465 7.465 7.230 0.235 RESID 145 (K): N 125.943 125.943 122.851 3.092 RESID 145 (K): HA 4.402 4.402 4.005 0.397 RESID 145 (K): CA 51.420 51.420 57.800 -6.380 RESID 145 (K): CB 29.784 29.784 33.104 -3.320 RESID 145 (K): H 8.266 8.266 7.490 0.776 RESID 146 (D): N 123.335 123.335 121.073 2.262 RESID 146 (D): HA 3.794 3.794 4.623 -0.829 RESID 146 (D): CA 52.220 52.220 53.432 -1.212 RESID 146 (D): CB 36.573 36.573 40.749 -4.176 RESID 146 (D): H 8.676 8.676 8.452 0.224 RESID 147 (K): N 123.100 123.100 118.179 4.921 RESID 147 (K): H 8.487 8.487 7.995 0.492 RESID 149 (V): N 124.600 124.600 115.308 9.292 RESID 149 (V): HA 4.626 4.626 4.434 0.192 RESID 149 (V): CB 29.903 29.903 35.507 -5.604 RESID 149 (V): H 9.108 9.108 8.346 0.762 RESID 150 (Q): N 124.500 124.500 122.961 1.539 RESID 150 (Q): CB 26.432 26.432 30.199 -3.767 RESID 150 (Q): H 8.518 8.518 8.641 -0.123 RESID 151 (I): N 128.000 128.000 123.404 4.596 RESID 151 (I): CB 34.305 34.305 41.770 -7.465 RESID 151 (I): H 8.402 8.402 8.507 -0.105 RESID 152 (R): N 127.200 127.200 123.802 3.398 RESID 152 (R): HA 5.146 5.146 4.946 0.201 RESID 152 (R): CA 49.680 49.680 54.102 -4.422 RESID 152 (R): CB 29.767 29.767 32.624 -2.857 RESID 152 (R): H 9.351 9.351 8.467 0.884 RESID 153 (P): HA 5.021 5.021 4.790 0.231 RESID 153 (P): CA 59.003 59.003 62.193 -3.190 RESID 153 (P): CB 30.357 30.357 33.315 -2.958 RESID 154 (W): N 125.145 125.145 120.462 4.683 RESID 154 (W): HA 5.030 5.030 4.720 0.310 RESID 154 (W): CA 53.310 53.310 55.953 -2.643 RESID 154 (W): CB 29.024 29.024 33.227 -4.203 RESID 154 (W): H 10.691 10.691 7.961 2.730 RESID 155 (N): N 129.000 129.000 122.416 6.584 RESID 155 (N): HA 4.451 4.451 4.691 -0.240 RESID 155 (N): CA 49.450 49.450 51.601 -2.151 RESID 155 (N): CB 35.636 35.636 37.344 -1.708 RESID 155 (N): H 8.148 8.148 7.129 1.019 RESID 156 (L): N 124.700 124.700 116.958 7.742 RESID 156 (L): HA 4.121 4.121 4.712 -0.591 RESID 156 (L): CA 54.280 54.280 56.607 -2.327 RESID 156 (L): CB 38.090 38.090 40.417 -2.327 RESID 156 (L): H 8.275 8.275 7.599 0.676 RESID 157 (S): N 113.315 113.315 109.585 3.730 RESID 157 (S): HA 4.210 4.210 4.559 -0.349 RESID 157 (S): CA 57.310 57.310 58.220 -0.910 RESID 157 (S): CB 60.121 60.121 64.414 -4.293 RESID 157 (S): H 8.505 8.505 7.966 0.539 RESID 158 (D): N 120.177 120.177 120.899 -0.722 RESID 158 (D): HA 4.830 4.830 4.900 -0.070 RESID 158 (D): CA 52.414 52.414 54.023 -1.609 RESID 158 (D): CB 37.319 37.319 42.356 -5.037 RESID 158 (D): H 7.715 7.715 8.262 -0.547 RESID 159 (S): N 112.200 112.200 115.587 -3.387 RESID 159 (S): HA 4.420 4.420 4.377 0.043 RESID 159 (S): CA 57.730 57.730 60.431 -2.701 RESID 159 (S): CB 61.028 61.028 63.832 -2.804 RESID 159 (S): H 7.582 7.582 7.768 -0.186 RESID 160 (D): N 119.564 119.564 120.834 -1.270 RESID 160 (D): HA 5.259 5.259 4.817 0.442 RESID 160 (D): CA 51.530 51.530 54.471 -2.942 RESID 160 (D): CB 43.621 43.621 41.507 2.114 RESID 160 (D): H 7.300 7.300 7.738 -0.438 RESID 161 (F): N 121.500 121.500 122.286 -0.786 RESID 161 (F): HA 4.569 4.569 4.860 -0.291 RESID 161 (F): CB 38.575 38.575 39.737 -1.162 RESID 161 (F): H 8.699 8.699 8.574 0.125 RESID 162 (V): N 129.301 129.301 125.311 3.990 RESID 162 (V): HA 3.832 3.832 4.154 -0.322 RESID 162 (V): CA 58.855 58.855 61.246 -2.392 RESID 162 (V): CB 28.671 28.671 33.498 -4.827 RESID 162 (V): H 8.020 8.020 8.532 -0.512 RESID 163 (M): N 128.410 128.410 127.426 0.984 RESID 163 (M): HA 3.818 3.818 4.538 -0.720 RESID 163 (M): CA 53.767 53.767 57.127 -3.360 RESID 163 (M): CB 31.896 31.896 34.038 -2.142 RESID 163 (M): H 7.214 7.214 8.738 -1.524 RESID 164 (D): N 116.727 116.727 116.508 0.219 RESID 164 (D): HA 4.582 4.582 4.762 -0.180 RESID 164 (D): CB 38.718 38.718 42.992 -4.274 RESID 164 (D): H 7.721 7.721 7.573 0.148 RESID 166 (S): N 116.619 116.619 114.808 1.811 RESID 166 (S): HA 4.194 4.194 4.200 -0.006 RESID 166 (S): CA 56.808 56.808 60.197 -3.389 RESID 166 (S): CB 60.731 60.731 63.506 -2.775 RESID 166 (S): H 8.310 8.310 8.306 0.004 RESID 167 (Q): N 121.164 121.164 117.158 4.006 RESID 167 (Q): HA 4.612 4.612 4.732 -0.120 RESID 167 (Q): CB 26.455 26.455 30.514 -4.059 RESID 167 (Q): H 6.936 6.936 7.781 -0.845 RESID 168 (P): HA 4.191 4.191 4.434 -0.243 RESID 168 (P): CA 58.869 58.869 62.373 -3.503 RESID 168 (P): CB 28.862 28.862 32.353 -3.491 RESID 169 (L): N 123.552 123.552 122.608 0.944 RESID 169 (L): HA 3.758 3.758 4.348 -0.590 RESID 169 (L): CA 51.798 51.798 54.795 -2.997 RESID 169 (L): CB 37.603 37.603 42.013 -4.410 RESID 169 (L): H 8.168 8.168 8.309 -0.141 RESID 170 (D): N 125.918 125.918 124.316 1.602 RESID 170 (D): H 8.414 8.414 8.191 0.223 RESID 171 (P): HA 4.082 4.082 4.408 -0.326 RESID 171 (P): CA 62.190 62.190 64.388 -2.198 RESID 171 (P): CB 29.457 29.457 32.321 -2.864 RESID 172 (R): N 114.928 114.928 116.794 -1.866 RESID 172 (R): HA 4.050 4.050 4.172 -0.122 RESID 172 (R): CA 54.401 54.401 57.702 -3.300 RESID 172 (R): CB 26.160 26.160 29.387 -3.227 RESID 172 (R): H 7.914 7.914 8.606 -0.692 RESID 173 (K): N 117.412 117.412 114.069 3.343 RESID 173 (K): HA 3.282 3.282 4.437 -1.155 RESID 173 (K): CA 52.416 52.416 55.095 -2.679 RESID 173 (K): CB 30.367 30.367 33.361 -2.994 RESID 173 (K): H 7.401 7.401 7.564 -0.163 RESID 174 (T): N 116.695 116.695 118.164 -1.469 RESID 174 (T): HA 5.483 5.483 4.430 1.053 RESID 174 (T): CA 58.529 58.529 63.850 -5.321 RESID 174 (T): CB 66.690 66.690 70.262 -3.572 RESID 174 (T): H 6.913 6.913 7.397 -0.484 RESID 175 (I): N 119.419 119.419 121.659 -2.240 RESID 175 (I): HA 5.138 5.138 4.734 0.404 RESID 175 (I): CA 56.590 56.590 60.222 -3.632 RESID 175 (I): CB 36.499 36.499 42.566 -6.067 RESID 175 (I): H 9.448 9.448 8.957 0.491 RESID 176 (F): N 124.147 124.147 125.579 -1.432 RESID 176 (F): HA 4.932 4.932 5.126 -0.194 RESID 176 (F): CA 53.947 53.947 55.410 -1.463 RESID 176 (F): CB 39.305 39.305 42.614 -3.309 RESID 176 (F): H 9.429 9.429 9.406 0.023 RESID 177 (V): N 126.730 126.730 126.649 0.081 RESID 177 (V): HA 4.809 4.809 4.648 0.161 RESID 177 (V): CA 56.758 56.758 60.433 -3.675 RESID 177 (V): CB 29.783 29.783 34.550 -4.767 RESID 177 (V): H 8.108 8.108 8.984 -0.876 RESID 178 (G): N 114.008 114.008 113.747 0.261 RESID 178 (G): CA 41.570 41.570 43.661 -2.091 RESID 178 (G): H 9.031 9.031 8.220 0.811 RESID 179 (G): N 111.427 111.427 112.906 -1.479 RESID 179 (G): CA 43.020 43.020 45.835 -2.815 RESID 179 (G): H 8.126 8.126 8.383 -0.257 RESID 180 (V): N 120.317 120.317 116.239 4.078 RESID 180 (V): HA 3.313 3.313 4.829 -1.516 RESID 180 (V): CA 57.720 57.720 58.921 -1.201 RESID 180 (V): CB 29.608 29.608 31.565 -1.957 RESID 180 (V): H 6.852 6.852 7.441 -0.589 RESID 181 (P): HA 4.234 4.234 4.354 -0.120 RESID 181 (P): CA 59.748 59.748 63.755 -4.008 RESID 182 (R): N 124.337 124.337 121.707 2.630 RESID 182 (R): H 8.691 8.691 7.885 0.806 RESID 183 (P): HA 4.396 4.396 4.317 0.079 RESID 183 (P): CA 60.670 60.670 63.499 -2.829 RESID 183 (P): CB 28.825 28.825 31.884 -3.059 RESID 184 (L): N 121.200 121.200 119.446 1.754 RESID 184 (L): HA 3.862 3.862 4.737 -0.875 RESID 184 (L): CA 53.230 53.230 53.681 -0.451 RESID 184 (L): CB 40.411 40.411 44.674 -4.263 RESID 184 (L): H 7.450 7.450 7.639 -0.189 RESID 185 (R): N 124.000 124.000 118.952 5.048 RESID 185 (R): HA 4.464 4.464 4.695 -0.231 RESID 185 (R): H 8.376 8.376 8.311 0.065 RESID 186 (A): N 125.906 125.906 122.508 3.398 RESID 186 (A): HA 3.541 3.541 4.073 -0.532 RESID 186 (A): CA 54.006 54.006 53.458 0.548 RESID 186 (A): CB 14.801 14.801 17.801 -3.000 RESID 186 (A): H 8.547 8.547 8.380 0.167 RESID 187 (V): N 116.224 116.224 117.861 -1.637 RESID 187 (V): HA 2.954 2.954 3.560 -0.606 RESID 187 (V): CA 60.592 60.592 65.159 -4.567 RESID 187 (V): CB 27.573 27.573 31.498 -3.925 RESID 187 (V): H 8.699 8.699 8.033 0.666 RESID 188 (E): N 120.948 120.948 118.242 2.706 RESID 188 (E): HA 3.587 3.587 4.042 -0.455 RESID 188 (E): CA 55.458 55.458 59.321 -3.863 RESID 188 (E): CB 26.318 26.318 29.531 -3.213 RESID 188 (E): H 6.125 6.125 8.421 -2.296 RESID 189 (L): N 119.955 119.955 120.261 -0.306 RESID 189 (L): HA 3.699 3.699 4.206 -0.507 RESID 189 (L): CA 54.909 54.909 57.611 -2.702 RESID 189 (L): CB 38.017 38.017 41.384 -3.367 RESID 189 (L): H 7.536 7.536 7.804 -0.268 RESID 190 (A): N 118.791 118.791 121.451 -2.660 RESID 190 (A): HA 3.565 3.565 4.057 -0.492 RESID 190 (A): CA 52.506 52.506 54.881 -2.375 RESID 190 (A): CB 15.577 15.577 18.266 -2.689 RESID 190 (A): H 8.121 8.121 7.386 0.735 RESID 191 (M): N 116.393 116.393 115.815 0.578 RESID 191 (M): HA 3.875 3.875 4.171 -0.296 RESID 191 (M): CA 55.763 55.763 57.553 -1.790 RESID 191 (M): CB 29.141 29.141 32.300 -3.159 RESID 191 (M): H 7.827 7.827 7.766 0.061 RESID 192 (I): N 121.222 121.222 116.857 4.365 RESID 192 (I): HA 3.548 3.548 3.672 -0.124 RESID 192 (I): CA 62.245 62.245 64.102 -1.857 RESID 192 (I): CB 36.148 36.148 37.679 -1.531 RESID 192 (I): H 8.189 8.189 7.248 0.941 RESID 193 (M): N 116.171 116.171 116.094 0.077 RESID 193 (M): HA 4.331 4.331 4.272 0.059 RESID 193 (M): CA 54.085 54.085 55.671 -1.586 RESID 193 (M): CB 28.849 28.849 30.902 -2.053 RESID 193 (M): H 7.632 7.632 7.522 0.110 RESID 194 (D): N 122.971 122.971 117.595 5.376 RESID 194 (D): HA 4.231 4.231 4.621 -0.390 RESID 194 (D): CA 55.322 55.322 54.331 0.991 RESID 194 (D): CB 40.060 40.060 41.344 -1.284 RESID 194 (D): H 8.802 8.802 7.657 1.145 RESID 195 (R): N 119.387 119.387 118.975 0.412 RESID 195 (R): HA 3.933 3.933 4.291 -0.358 RESID 195 (R): CA 55.770 55.770 57.742 -1.972 RESID 195 (R): CB 27.078 27.078 30.607 -3.529 RESID 195 (R): H 7.796 7.796 7.666 0.130 RESID 196 (L): N 118.014 118.014 116.372 1.642 RESID 196 (L): HA 3.764 3.764 4.231 -0.467 RESID 196 (L): CA 54.450 54.450 55.465 -1.015 RESID 196 (L): CB 39.829 39.829 42.980 -3.151 RESID 196 (L): H 7.176 7.176 7.382 -0.206 RESID 197 (Y): N 115.117 115.117 119.413 -4.296 RESID 197 (Y): HA 4.784 4.784 4.730 0.054 RESID 197 (Y): CA 55.120 55.120 56.936 -1.816 RESID 197 (Y): CB 39.360 39.360 38.931 0.429 RESID 197 (Y): H 7.941 7.941 7.279 0.662 RESID 198 (G): N 111.692 111.692 108.298 3.394 RESID 198 (G): CA 41.330 41.330 45.218 -3.888 RESID 198 (G): H 8.070 8.070 8.077 -0.007 RESID 199 (G): N 100.236 100.236 107.206 -6.970 RESID 199 (G): CA 44.419 44.419 44.731 -0.312 RESID 199 (G): H 7.755 7.755 8.528 -0.773 RESID 200 (V): N 122.179 122.179 118.226 3.953 RESID 200 (V): HA 3.694 3.694 3.668 0.026 RESID 200 (V): CA 61.621 61.621 63.665 -2.044 RESID 200 (V): CB 29.141 29.141 32.484 -3.343 RESID 200 (V): H 8.087 8.087 7.459 0.628 RESID 201 (C): N 121.071 121.071 127.205 -6.134 RESID 201 (C): HA 4.943 4.943 4.616 0.327 RESID 201 (C): CA 53.821 53.821 58.418 -4.597 RESID 201 (C): CB 26.777 26.777 30.058 -3.281 RESID 201 (C): H 9.177 9.177 8.851 0.326 RESID 202 (Y): N 127.927 127.927 120.216 7.711 RESID 202 (Y): HA 5.190 5.190 4.597 0.593 RESID 202 (Y): CA 54.430 54.430 56.880 -2.450 RESID 202 (Y): CB 39.657 39.657 41.741 -2.084 RESID 202 (Y): H 7.748 7.748 7.730 0.018 RESID 203 (A): N 128.633 128.633 125.449 3.184 RESID 203 (A): HA 4.668 4.668 4.243 0.425 RESID 203 (A): CA 47.838 47.838 51.242 -3.404 RESID 203 (A): CB 20.030 20.030 21.488 -1.458 RESID 203 (A): H 8.135 8.135 7.117 1.018 RESID 204 (G): N 107.366 107.366 105.142 2.224 RESID 204 (G): CA 41.300 41.300 45.584 -4.284 RESID 204 (G): H 8.798 8.798 7.790 1.008 RESID 205 (I): N 122.700 122.700 116.204 6.496 RESID 205 (I): CB 36.207 36.207 38.975 -2.768 RESID 205 (I): H 8.882 8.882 8.190 0.692 RESID 206 (D): N 129.550 129.550 123.027 6.523 RESID 206 (D): HA 4.524 4.524 4.863 -0.339 RESID 206 (D): CA 51.810 51.810 54.104 -2.294 RESID 206 (D): CB 37.485 37.485 42.912 -5.427 RESID 206 (D): H 8.765 8.765 8.352 0.413 RESID 207 (T): N 113.305 113.305 112.724 0.581 RESID 207 (T): HA 4.678 4.678 4.477 0.201 RESID 207 (T): CB 69.251 69.251 71.706 -2.455 RESID 207 (T): H 8.111 8.111 8.091 0.020 RESID 208 (D): N 123.334 123.334 122.408 0.926 RESID 208 (D): HA 4.710 4.710 4.903 -0.193 RESID 208 (D): CA 49.620 49.620 52.209 -2.589 RESID 208 (D): CB 39.160 39.160 42.469 -3.309 RESID 208 (D): H 8.576 8.576 8.812 -0.236 RESID 210 (E): N 118.451 118.451 118.289 0.162 RESID 210 (E): HA 4.204 4.204 4.206 -0.002 RESID 210 (E): CA 55.334 55.334 58.385 -3.051 RESID 210 (E): CB 27.248 27.248 30.278 -3.030 RESID 210 (E): H 7.798 7.798 8.131 -0.333 RESID 211 (L): N 119.247 119.247 112.159 7.088 RESID 211 (L): HA 4.332 4.332 4.775 -0.443 RESID 211 (L): CA 51.248 51.248 54.223 -2.975 RESID 211 (L): H 9.677 9.677 7.478 2.199 RESID 212 (K): N 120.800 120.800 119.324 1.476 RESID 212 (K): HA 4.019 4.019 3.993 0.026 RESID 212 (K): CA 53.652 53.652 57.595 -3.943 RESID 212 (K): H 8.105 8.105 8.394 -0.289 RESID 213 (Y): N 118.900 118.900 118.865 0.035 RESID 213 (Y): H 7.305 7.305 7.532 -0.227 RESID 215 (K): N 119.800 119.800 124.439 -4.639 RESID 215 (K): HA 4.299 4.299 4.462 -0.163 RESID 215 (K): CA 52.560 52.560 54.926 -2.366 RESID 215 (K): H 8.364 8.364 8.029 0.335 RESID 216 (G): N 109.618 109.618 107.448 2.170 RESID 216 (G): CA 42.820 42.820 45.285 -2.465 RESID 216 (G): H 8.190 8.190 8.558 -0.368 RESID 217 (A): N 121.816 121.816 120.823 0.993 RESID 217 (A): HA 4.922 4.922 4.929 -0.007 RESID 217 (A): H 7.476 7.476 7.485 -0.009 RESID 218 (G): N 107.137 107.137 105.986 1.151 RESID 218 (G): CA 42.437 42.437 44.812 -2.375 RESID 218 (G): H 8.489 8.489 8.872 -0.383 RESID 219 (R): N 119.609 119.609 117.838 1.771 RESID 219 (R): HA 5.478 5.478 5.203 0.275 RESID 219 (R): CA 51.409 51.409 55.638 -4.229 RESID 219 (R): CB 32.440 32.440 35.668 -3.228 RESID 219 (R): H 9.024 9.024 8.207 0.817 RESID 220 (V): N 119.200 119.200 119.022 0.178 RESID 220 (V): HA 4.502 4.502 4.299 0.203 RESID 220 (V): CA 57.918 57.918 60.577 -2.659 RESID 220 (V): H 8.156 8.156 8.481 -0.325 RESID 221 (A): N 130.527 130.527 128.344 2.183 RESID 221 (A): HA 5.161 5.161 5.307 -0.146 RESID 221 (A): CA 47.750 47.750 50.855 -3.105 RESID 221 (A): CB 19.901 19.901 20.934 -1.033 RESID 221 (A): H 9.078 9.078 8.895 0.183 RESID 222 (F): N 121.051 121.051 118.382 2.669 RESID 222 (F): HA 5.479 5.479 5.120 0.359 RESID 222 (F): CA 53.880 53.880 55.791 -1.911 RESID 222 (F): CB 40.178 40.178 38.576 1.602 RESID 222 (F): H 8.490 8.490 8.183 0.307 RESID 223 (S): N 114.321 114.321 120.217 -5.896 RESID 223 (S): HA 4.476 4.476 3.187 1.289 RESID 223 (S): CA 54.827 54.827 58.807 -3.981 RESID 223 (S): CB 61.726 61.726 61.139 0.587 RESID 223 (S): H 10.068 10.068 7.673 2.395 RESID 224 (N): N 117.366 117.366 116.702 0.664 RESID 224 (N): HA 4.953 4.953 4.847 0.106 RESID 224 (N): CA 49.240 49.240 53.291 -4.051 RESID 224 (N): H 7.305 7.305 8.493 -1.188 RESID 226 (Q): N 119.965 119.965 120.990 -1.025 RESID 226 (Q): HA 3.862 3.862 3.969 -0.107 RESID 226 (Q): CA 57.061 57.061 58.223 -1.162 RESID 226 (Q): CB 24.752 24.752 28.645 -3.893 RESID 226 (Q): H 8.208 8.208 8.951 -0.743 RESID 227 (S): N 120.310 120.310 114.430 5.880 RESID 227 (S): HA 3.903 3.903 4.194 -0.291 RESID 227 (S): CA 60.013 60.013 61.661 -1.648 RESID 227 (S): CB 60.731 60.731 63.081 -2.350 RESID 227 (S): H 8.440 8.440 8.505 -0.065 RESID 228 (Y): N 119.894 119.894 121.402 -1.508 RESID 228 (Y): HA 2.977 2.977 3.797 -0.820 RESID 228 (Y): CA 57.780 57.780 60.117 -2.337 RESID 228 (Y): CB 35.028 35.028 37.607 -2.579 RESID 228 (Y): H 6.301 6.301 7.698 -1.397 RESID 229 (I): N 118.643 118.643 119.603 -0.960 RESID 229 (I): HA 3.204 3.204 2.992 0.212 RESID 229 (I): CA 59.746 59.746 62.359 -2.613 RESID 229 (I): CB 33.988 33.988 36.096 -2.108 RESID 229 (I): H 8.218 8.218 7.027 1.191 RESID 230 (A): N 125.700 125.700 121.091 4.609 RESID 230 (A): HA 3.739 3.739 3.855 -0.116 RESID 230 (A): H 7.749 7.749 7.948 -0.199 RESID 231 (A): N 121.943 121.943 119.150 2.793 RESID 231 (A): HA 2.786 2.786 4.384 -1.598 RESID 231 (A): CA 51.540 51.540 53.722 -2.182 RESID 231 (A): CB 15.400 15.400 19.212 -3.812 RESID 231 (A): H 6.989 6.989 7.259 -0.270 RESID 232 (I): N 111.341 111.341 116.522 -5.181 RESID 232 (I): HA 3.501 3.501 3.982 -0.481 RESID 232 (I): CA 59.987 59.987 62.087 -2.100 RESID 232 (I): CB 34.285 34.285 38.914 -4.629 RESID 232 (I): H 7.514 7.514 7.632 -0.118 RESID 233 (S): N 117.067 117.067 115.626 1.441 RESID 233 (S): HA 4.007 4.007 4.498 -0.491 RESID 233 (S): CA 57.955 57.955 59.256 -1.301 RESID 233 (S): CB 60.090 60.090 63.726 -3.636 RESID 233 (S): H 7.786 7.786 7.583 0.203 RESID 234 (A): N 125.212 125.212 124.384 0.828 RESID 234 (A): HA 4.218 4.218 4.666 -0.448 RESID 234 (A): CA 50.332 50.332 51.632 -1.300 RESID 234 (A): CB 16.181 16.181 19.321 -3.140 RESID 234 (A): H 7.058 7.058 7.338 -0.280 RESID 235 (R): N 115.145 115.145 121.120 -5.975 RESID 235 (R): HA 3.657 3.657 4.304 -0.647 RESID 235 (R): CA 57.898 57.898 56.509 1.389 RESID 235 (R): CB 26.803 26.803 30.620 -3.817 RESID 235 (R): H 7.294 7.294 7.936 -0.642 RESID 236 (F): N 117.855 117.855 117.636 0.219 RESID 236 (F): HA 5.560 5.560 4.940 0.620 RESID 236 (F): CA 53.134 53.134 56.372 -3.238 RESID 236 (F): CB 38.926 38.926 38.288 0.638 RESID 236 (F): H 8.324 8.324 7.848 0.476 RESID 237 (V): N 121.353 121.353 119.825 1.528 RESID 237 (V): HA 4.219 4.219 4.301 -0.082 RESID 237 (V): CA 57.420 57.420 60.316 -2.896 RESID 237 (V): CB 32.989 32.989 34.954 -1.965 RESID 237 (V): H 8.651 8.651 7.364 1.287 RESID 238 (Q): N 127.520 127.520 120.213 7.307 RESID 238 (Q): HA 4.313 4.313 3.998 0.315 RESID 238 (Q): CA 51.860 51.860 57.378 -5.518 RESID 238 (Q): CB 25.171 25.171 27.848 -2.677 RESID 238 (Q): H 8.521 8.521 8.382 0.139 RESID 239 (L): N 129.257 129.257 118.653 10.604 RESID 239 (L): HA 4.196 4.196 3.888 0.308 RESID 239 (L): CA 51.580 51.580 56.372 -4.792 RESID 239 (L): CB 39.241 39.241 41.054 -1.813 RESID 239 (L): H 8.990 8.990 8.454 0.536 RESID 240 (Q): N 123.621 123.621 116.093 7.528 RESID 240 (Q): HA 5.048 5.048 4.177 0.871 RESID 240 (Q): CA 51.548 51.548 56.820 -5.272 RESID 240 (Q): CB 27.620 27.620 26.884 0.736 RESID 240 (Q): H 7.821 7.821 8.389 -0.568 RESID 241 (H): N 125.123 125.123 117.962 7.161 RESID 241 (H): HA 4.385 4.385 4.672 -0.287 RESID 241 (H): CA 53.950 53.950 55.797 -1.847 RESID 241 (H): CB 29.706 29.706 32.024 -2.318 RESID 241 (H): H 8.327 8.327 7.425 0.902 RESID 244 (I): N 122.800 122.800 121.180 1.620 RESID 244 (I): HA 3.813 3.813 4.161 -0.348 RESID 244 (I): CA 58.200 58.200 60.581 -2.381 RESID 244 (I): CB 35.039 35.039 39.644 -4.605 RESID 244 (I): H 8.075 8.075 7.479 0.596 RESID 245 (D): N 129.002 129.002 123.073 5.929 RESID 245 (D): HA 5.132 5.132 4.882 0.250 RESID 245 (D): CA 50.628 50.628 53.619 -2.991 RESID 245 (D): CB 38.310 38.310 45.111 -6.801 RESID 245 (D): H 8.231 8.231 8.319 -0.088 RESID 246 (K): N 125.106 125.106 118.117 6.989 RESID 246 (K): HA 4.475 4.475 3.788 0.687 RESID 246 (K): CA 51.812 51.812 58.269 -6.457 RESID 246 (K): CB 33.996 33.996 31.302 2.694 RESID 246 (K): H 8.498 8.498 8.748 -0.250 RESID 247 (R): N 128.309 128.309 120.325 7.984 RESID 247 (R): HA 4.716 4.716 4.708 0.008 RESID 247 (R): CA 53.080 53.080 55.772 -2.692 RESID 247 (R): CB 28.187 28.187 32.646 -4.459 RESID 247 (R): H 8.446 8.446 7.851 0.595 RESID 248 (V): N 121.880 121.880 120.434 1.446 RESID 248 (V): HA 4.810 4.810 4.794 0.016 RESID 248 (V): CA 56.320 56.320 59.742 -3.422 RESID 248 (V): CB 30.494 30.494 35.197 -4.703 RESID 248 (V): H 9.013 9.013 8.225 0.788 RESID 249 (E): N 122.036 122.036 121.176 0.860 RESID 249 (E): HA 4.421 4.421 4.621 -0.200 RESID 249 (E): CA 51.500 51.500 55.252 -3.752 RESID 249 (E): CB 29.500 29.500 32.623 -3.123 RESID 249 (E): H 8.071 8.071 8.283 -0.212 RESID 250 (V): N 124.823 124.823 123.093 1.730 RESID 250 (V): HA 5.013 5.013 4.926 0.087 RESID 250 (V): CA 57.420 57.420 60.514 -3.094 RESID 250 (V): CB 31.083 31.083 34.920 -3.837 RESID 250 (V): H 8.864 8.864 8.386 0.478 RESID 251 (K): N 124.108 124.108 123.919 0.189 RESID 251 (K): HA 4.856 4.856 4.860 -0.004 RESID 251 (K): CA 50.475 50.475 53.212 -2.737 RESID 251 (K): CB 31.807 31.807 34.014 -2.207 RESID 251 (K): H 8.793 8.793 8.437 0.356 RESID 253 (Y): N 125.100 125.100 123.462 1.638 RESID 253 (Y): HA 4.292 4.292 4.442 -0.150 RESID 253 (Y): CA 56.520 56.520 59.815 -3.295 RESID 253 (Y): CB 36.872 36.872 40.191 -3.319 RESID 253 (Y): H 8.458 8.458 8.319 0.139 N HA C CA CB H RESID 58 (E): 1.452 ----- ----- ----- ----- -0.288 RESID 59 (R): 2.685 ----- ----- ----- ----- -0.176 RESID 60 (V): 3.313 -0.260 ----- -3.410 -5.363 -0.458 RESID 61 (E): 2.017 -0.811 ----- -2.398 -3.123 -0.395 RESID 62 (R): 5.142 -0.012 ----- -4.578 -0.245 1.014 RESID 63 (Y): 2.791 0.376 ----- -2.616 0.839 1.149 RESID 64 (S): -3.267 ----- ----- ----- ----- -0.171 RESID 65 (R): 0.730 -0.436 ----- -0.401 ----- 0.045 RESID 66 (K): -1.718 1.032 ----- -4.237 ----- 0.747 RESID 67 (V): 3.496 -0.147 ----- -3.867 1.342 1.360 RESID 68 (F): -1.692 ----- ----- ----- -4.642 -0.865 RESID 69 (V): 4.444 0.282 ----- -4.088 -3.460 0.872 RESID 70 (G): -0.896 ----- ----- -3.065 ----- 0.372 RESID 71 (G): 2.558 ----- ----- -2.577 ----- 0.522 RESID 72 (L): -1.189 -0.714 ----- -1.040 -8.123 0.079 RESID 74 (P): ----- -0.078 ----- -3.274 ----- ----- RESID 75 (D): -1.156 -0.510 ----- -3.113 -5.247 0.487 RESID 76 (I): -2.148 0.562 ----- -4.640 ----- -0.482 RESID 77 (D): 0.760 0.322 ----- -3.860 -4.372 0.429 RESID 78 (E): -1.162 0.072 ----- -2.351 -2.322 -0.065 RESID 79 (D): 3.716 -0.163 ----- ----- ----- 0.620 RESID 80 (E): 3.219 -0.000 ----- -3.204 -2.703 0.496 RESID 81 (I): 3.505 -0.421 ----- -0.332 -2.843 0.824 RESID 82 (T): 1.432 -0.760 ----- -0.729 -3.335 0.653 RESID 83 (A): 0.340 -0.595 ----- -0.767 -4.161 0.830 RESID 84 (S): -2.247 -0.018 ----- -2.901 -2.891 -0.128 RESID 85 (F): -4.774 0.388 ----- -2.639 ----- 0.170 RESID 86 (R): 3.427 ----- ----- ----- ----- -0.412 RESID 87 (R): 0.922 ----- ----- ----- ----- -0.085 RESID 88 (F): 1.162 -0.063 ----- -1.329 -3.663 0.131 RESID 89 (G): 1.223 ----- ----- ----- ----- -0.842 RESID 90 (P): ----- -0.227 ----- -3.366 -3.389 ----- RESID 91 (L): 2.750 0.060 ----- -0.981 -4.667 -0.158 RESID 92 (I): -4.481 0.243 ----- -4.621 -0.072 -0.710 RESID 93 (V): 1.326 0.709 ----- ----- ----- 0.354 RESID 94 (D): 3.444 0.004 ----- ----- 2.174 0.670 RESID 95 (W): 0.693 -0.335 ----- ----- ----- 0.687 RESID 98 (K): -1.047 ----- ----- ----- ----- -0.226 RESID 100 (E): -0.673 ----- ----- ----- ----- -0.369 RESID 105 (F): -2.879 ----- ----- ----- ----- -0.046 RESID 108 (K): -0.051 ----- ----- ----- ----- -0.220 RESID 109 (G): -2.906 ----- ----- -1.269 ----- -0.714 RESID 110 (Y): -3.512 0.466 ----- -3.965 -1.505 -1.071 RESID 111 (A): 0.074 -0.361 ----- -3.437 -2.839 0.945 RESID 112 (F): -5.326 ----- ----- ----- ----- 1.032 RESID 113 (L): 0.780 -0.942 ----- -4.184 -7.386 0.873 RESID 114 (L): 4.249 0.478 ----- -3.292 -5.534 0.985 RESID 115 (F): 4.590 ----- ----- ----- ----- 1.535 RESID 116 (Q): 3.552 -0.374 ----- ----- ----- -0.405 RESID 117 (D): -1.688 0.117 ----- ----- ----- 0.878 RESID 118 (E): 3.048 -0.854 ----- ----- ----- 0.308 RESID 119 (S): -0.727 ----- ----- ----- ----- 0.573 RESID 120 (S): 2.618 -0.216 ----- -2.038 -2.158 -1.200 RESID 121 (V): -0.742 -0.873 ----- -2.998 -3.682 -0.845 RESID 122 (Q): -1.345 -0.646 ----- ----- ----- -0.549 RESID 123 (A): -1.983 -0.082 ----- ----- ----- -0.292 RESID 124 (L): 2.294 -1.392 ----- -3.284 -3.368 -0.688 RESID 125 (I): 3.072 -0.485 ----- -2.118 ----- 0.490 RESID 126 (D): 0.048 -0.300 ----- -1.372 -3.653 0.346 RESID 127 (A): 0.802 0.135 ----- -3.491 -0.882 -0.127 RESID 128 (C): 1.635 -0.456 ----- 1.455 -3.372 0.032 RESID 129 (I): 0.087 -0.017 ----- -5.264 -1.882 0.740 RESID 130 (E): 2.340 0.621 ----- -3.683 -4.026 -0.015 RESID 131 (E): 3.048 -0.214 ----- -1.793 -2.803 0.536 RESID 133 (G): -1.200 ----- ----- -2.481 ----- 0.260 RESID 134 (K): 6.095 -0.045 ----- -3.846 -0.518 0.362 RESID 135 (L): 2.051 ----- ----- ----- ----- 0.014 RESID 136 (Y): -3.349 0.363 ----- -3.153 -2.276 0.392 RESID 137 (L): 0.848 -0.183 ----- -1.655 -3.184 -0.079 RESID 138 (C): 0.680 0.399 ----- -1.513 -1.359 -0.139 RESID 139 (V): 3.976 0.414 ----- -5.713 0.690 0.939 RESID 140 (S): 3.709 0.833 ----- -3.687 -1.324 0.781 RESID 141 (S): 2.530 ----- ----- ----- ----- 0.597 RESID 142 (P): ----- -0.460 ----- -0.112 -2.774 ----- RESID 143 (T): -6.191 ----- ----- ----- ----- -0.870 RESID 144 (I): 10.573 0.051 ----- -1.292 -0.996 0.235 RESID 145 (K): 3.092 0.397 ----- -6.380 -3.320 0.776 RESID 146 (D): 2.262 -0.829 ----- -1.212 -4.176 0.224 RESID 147 (K): 4.921 ----- ----- ----- ----- 0.492 RESID 149 (V): 9.292 0.192 ----- ----- -5.604 0.762 RESID 150 (Q): 1.539 ----- ----- ----- -3.767 -0.123 RESID 151 (I): 4.596 ----- ----- ----- -7.465 -0.105 RESID 152 (R): 3.398 0.201 ----- -4.422 -2.857 0.884 RESID 153 (P): ----- 0.231 ----- -3.190 -2.958 ----- RESID 154 (W): 4.683 0.310 ----- -2.643 -4.203 2.730 RESID 155 (N): 6.584 -0.240 ----- -2.151 -1.708 1.019 RESID 156 (L): 7.742 -0.591 ----- -2.327 -2.327 0.676 RESID 157 (S): 3.730 -0.349 ----- -0.910 -4.293 0.539 RESID 158 (D): -0.722 -0.070 ----- -1.609 -5.037 -0.547 RESID 159 (S): -3.387 0.043 ----- -2.701 -2.804 -0.186 RESID 160 (D): -1.270 0.442 ----- -2.942 2.114 -0.438 RESID 161 (F): -0.786 -0.291 ----- ----- -1.162 0.125 RESID 162 (V): 3.990 -0.322 ----- -2.392 -4.827 -0.512 RESID 163 (M): 0.984 -0.720 ----- -3.360 -2.142 -1.524 RESID 164 (D): 0.219 -0.180 ----- ----- -4.274 0.148 RESID 166 (S): 1.811 -0.006 ----- -3.389 -2.775 0.004 RESID 167 (Q): 4.006 -0.120 ----- ----- -4.059 -0.845 RESID 168 (P): ----- -0.243 ----- -3.503 -3.491 ----- RESID 169 (L): 0.944 -0.590 ----- -2.997 -4.410 -0.141 RESID 170 (D): 1.602 ----- ----- ----- ----- 0.223 RESID 171 (P): ----- -0.326 ----- -2.198 -2.864 ----- RESID 172 (R): -1.866 -0.122 ----- -3.300 -3.227 -0.692 RESID 173 (K): 3.343 -1.155 ----- -2.679 -2.994 -0.163 RESID 174 (T): -1.469 1.053 ----- -5.321 -3.572 -0.484 RESID 175 (I): -2.240 0.404 ----- -3.632 -6.067 0.491 RESID 176 (F): -1.432 -0.194 ----- -1.463 -3.309 0.023 RESID 177 (V): 0.081 0.161 ----- -3.675 -4.767 -0.876 RESID 178 (G): 0.261 ----- ----- -2.091 ----- 0.811 RESID 179 (G): -1.479 ----- ----- -2.815 ----- -0.257 RESID 180 (V): 4.078 -1.516 ----- -1.201 -1.957 -0.589 RESID 181 (P): ----- -0.120 ----- -4.008 ----- ----- RESID 182 (R): 2.630 ----- ----- ----- ----- 0.806 RESID 183 (P): ----- 0.079 ----- -2.829 -3.059 ----- RESID 184 (L): 1.754 -0.875 ----- -0.451 -4.263 -0.189 RESID 185 (R): 5.048 -0.231 ----- ----- ----- 0.065 RESID 186 (A): 3.398 -0.532 ----- 0.548 -3.000 0.167 RESID 187 (V): -1.637 -0.606 ----- -4.567 -3.925 0.666 RESID 188 (E): 2.706 -0.455 ----- -3.863 -3.213 -2.296 RESID 189 (L): -0.306 -0.507 ----- -2.702 -3.367 -0.268 RESID 190 (A): -2.660 -0.492 ----- -2.375 -2.689 0.735 RESID 191 (M): 0.578 -0.296 ----- -1.790 -3.159 0.061 RESID 192 (I): 4.365 -0.124 ----- -1.857 -1.531 0.941 RESID 193 (M): 0.077 0.059 ----- -1.586 -2.053 0.110 RESID 194 (D): 5.376 -0.390 ----- 0.991 -1.284 1.145 RESID 195 (R): 0.412 -0.358 ----- -1.972 -3.529 0.130 RESID 196 (L): 1.642 -0.467 ----- -1.015 -3.151 -0.206 RESID 197 (Y): -4.296 0.054 ----- -1.816 0.429 0.662 RESID 198 (G): 3.394 ----- ----- -3.888 ----- -0.007 RESID 199 (G): -6.970 ----- ----- -0.312 ----- -0.773 RESID 200 (V): 3.953 0.026 ----- -2.044 -3.343 0.628 RESID 201 (C): -6.134 0.327 ----- -4.597 -3.281 0.326 RESID 202 (Y): 7.711 0.593 ----- -2.450 -2.084 0.018 RESID 203 (A): 3.184 0.425 ----- -3.404 -1.458 1.018 RESID 204 (G): 2.224 ----- ----- -4.284 ----- 1.008 RESID 205 (I): 6.496 ----- ----- ----- -2.768 0.692 RESID 206 (D): 6.523 -0.339 ----- -2.294 -5.427 0.413 RESID 207 (T): 0.581 0.201 ----- ----- -2.455 0.020 RESID 208 (D): 0.926 -0.193 ----- -2.589 -3.309 -0.236 RESID 210 (E): 0.162 -0.002 ----- -3.051 -3.030 -0.333 RESID 211 (L): 7.088 -0.443 ----- -2.975 ----- 2.199 RESID 212 (K): 1.476 0.026 ----- -3.943 ----- -0.289 RESID 213 (Y): 0.035 ----- ----- ----- ----- -0.227 RESID 215 (K): -4.639 -0.163 ----- -2.366 ----- 0.335 RESID 216 (G): 2.170 ----- ----- -2.465 ----- -0.368 RESID 217 (A): 0.993 -0.007 ----- ----- ----- -0.009 RESID 218 (G): 1.151 ----- ----- -2.375 ----- -0.383 RESID 219 (R): 1.771 0.275 ----- -4.229 -3.228 0.817 RESID 220 (V): 0.178 0.203 ----- -2.659 ----- -0.325 RESID 221 (A): 2.183 -0.146 ----- -3.105 -1.033 0.183 RESID 222 (F): 2.669 0.359 ----- -1.911 1.602 0.307 RESID 223 (S): -5.896 1.289 ----- -3.981 0.587 2.395 RESID 224 (N): 0.664 0.106 ----- -4.051 ----- -1.188 RESID 226 (Q): -1.025 -0.107 ----- -1.162 -3.893 -0.743 RESID 227 (S): 5.880 -0.291 ----- -1.648 -2.350 -0.065 RESID 228 (Y): -1.508 -0.820 ----- -2.337 -2.579 -1.397 RESID 229 (I): -0.960 0.212 ----- -2.613 -2.108 1.191 RESID 230 (A): 4.609 -0.116 ----- ----- ----- -0.199 RESID 231 (A): 2.793 -1.598 ----- -2.182 -3.812 -0.270 RESID 232 (I): -5.181 -0.481 ----- -2.100 -4.629 -0.118 RESID 233 (S): 1.441 -0.491 ----- -1.301 -3.636 0.203 RESID 234 (A): 0.828 -0.448 ----- -1.300 -3.140 -0.280 RESID 235 (R): -5.975 -0.647 ----- 1.389 -3.817 -0.642 RESID 236 (F): 0.219 0.620 ----- -3.238 0.638 0.476 RESID 237 (V): 1.528 -0.082 ----- -2.896 -1.965 1.287 RESID 238 (Q): 7.307 0.315 ----- -5.518 -2.677 0.139 RESID 239 (L): 10.604 0.308 ----- -4.792 -1.813 0.536 RESID 240 (Q): 7.528 0.871 ----- -5.272 0.736 -0.568 RESID 241 (H): 7.161 -0.287 ----- -1.847 -2.318 0.902 RESID 244 (I): 1.620 -0.348 ----- -2.381 -4.605 0.596 RESID 245 (D): 5.929 0.250 ----- -2.991 -6.801 -0.088 RESID 246 (K): 6.989 0.687 ----- -6.457 2.694 -0.250 RESID 247 (R): 7.984 0.008 ----- -2.692 -4.459 0.595 RESID 248 (V): 1.446 0.016 ----- -3.422 -4.703 0.788 RESID 249 (E): 0.860 -0.200 ----- -3.752 -3.123 -0.212 RESID 250 (V): 1.730 0.087 ----- -3.094 -3.837 0.478 RESID 251 (K): 0.189 -0.004 ----- -2.737 -2.207 0.356 RESID 253 (Y): 1.638 -0.150 ----- -3.295 -3.319 0.139 DATA CS_STAT_INFO N RMS: 3.577 ppm Count: 169 Average Difference: -1.385 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 164 Average Difference: 0.112 +/- 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: 3.058 ppm Count: 136 Average Difference: 2.713 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 3.455 ppm Count: 124 Average Difference: 2.892 +/- 1.898 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 169 Average Difference: -0.156 +/- 0.692 ppm