For BMRB entry 25871: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 122.210 -0.125 RESID 743 (I): HA 4.356 4.356 4.184 0.172 RESID 743 (I): CA 60.624 60.624 61.735 -1.111 RESID 743 (I): CB 39.023 39.023 38.593 0.430 RESID 743 (I): H 8.122 8.122 8.357 -0.235 RESID 744 (S): N 123.378 123.378 120.182 3.196 RESID 744 (S): HA 4.472 4.472 4.546 -0.074 RESID 744 (S): CA 57.581 57.581 58.027 -0.446 RESID 744 (S): CB 65.276 65.276 64.733 0.544 RESID 744 (S): H 8.844 8.844 8.198 0.646 RESID 745 (Q): N 121.612 121.612 122.122 -0.510 RESID 745 (Q): HA 3.978 3.978 3.994 -0.016 RESID 745 (Q): CA 58.887 58.887 59.618 -0.731 RESID 745 (Q): CB 28.526 28.526 28.707 -0.181 RESID 745 (Q): H 9.035 9.035 9.529 -0.494 RESID 746 (E): N 118.618 118.618 118.221 0.397 RESID 746 (E): HA 4.034 4.034 4.091 -0.057 RESID 746 (E): CA 60.297 60.297 58.625 1.672 RESID 746 (E): CB 28.944 28.944 28.779 0.165 RESID 746 (E): H 8.718 8.718 8.330 0.388 RESID 747 (Q): N 120.436 120.436 119.818 0.618 RESID 747 (Q): HA 3.824 3.824 4.079 -0.255 RESID 747 (Q): CA 58.504 58.504 58.962 -0.458 RESID 747 (Q): CB 28.955 28.955 29.041 -0.086 RESID 747 (Q): H 7.821 7.821 7.998 -0.177 RESID 748 (M): N 119.174 119.174 117.713 1.461 RESID 748 (M): HA 4.228 4.228 4.513 -0.285 RESID 748 (M): CA 58.305 58.305 59.228 -0.923 RESID 748 (M): CB 30.922 30.922 32.224 -1.302 RESID 748 (M): H 8.477 8.477 8.332 0.145 RESID 749 (N): N 117.610 117.610 119.561 -1.951 RESID 749 (N): HA 4.505 4.505 4.428 0.077 RESID 749 (N): CA 55.962 55.962 56.847 -0.885 RESID 749 (N): CB 37.905 37.905 38.330 -0.425 RESID 749 (N): H 8.302 8.302 7.989 0.313 RESID 750 (E): N 122.737 122.737 120.180 2.557 RESID 750 (E): HA 4.246 4.246 4.080 0.166 RESID 750 (E): CA 59.525 59.525 58.673 0.852 RESID 750 (E): CB 29.409 29.409 29.044 0.364 RESID 750 (E): H 7.789 7.789 7.712 0.077 RESID 751 (F): N 120.358 120.358 121.866 -1.508 RESID 751 (F): HA 4.978 4.978 4.526 0.452 RESID 751 (F): CA 58.643 58.643 61.620 -2.977 RESID 751 (F): CB 37.478 37.478 38.885 -1.407 RESID 751 (F): H 8.772 8.772 8.339 0.433 RESID 752 (R): N 120.173 120.173 119.302 0.871 RESID 752 (R): HA 4.147 4.147 4.360 -0.213 RESID 752 (R): CA 56.801 56.801 59.747 -2.946 RESID 752 (R): CB 30.362 30.362 30.141 0.221 RESID 752 (R): H 8.990 8.990 8.816 0.174 RESID 753 (A): N 120.965 120.965 122.206 -1.241 RESID 753 (A): HA 4.255 4.255 4.229 0.026 RESID 753 (A): CA 55.425 55.425 55.307 0.118 RESID 753 (A): CB 18.012 18.012 18.262 -0.250 RESID 753 (A): H 8.136 8.136 8.330 -0.194 RESID 754 (S): N 115.350 115.350 115.495 -0.145 RESID 754 (S): HA 4.451 4.451 4.351 0.100 RESID 754 (S): CA 63.045 63.045 61.707 1.338 RESID 754 (S): CB 63.111 63.111 63.190 -0.079 RESID 754 (S): H 8.366 8.366 8.442 -0.076 RESID 755 (F): N 121.902 121.902 123.745 -1.843 RESID 755 (F): HA 3.986 3.986 4.321 -0.335 RESID 755 (F): CA 62.353 62.353 60.696 1.657 RESID 755 (F): CB 40.165 40.165 39.111 1.054 RESID 755 (F): H 8.498 8.498 8.119 0.379 RESID 756 (N): N 114.071 114.071 117.936 -3.865 RESID 756 (N): HA 4.530 4.530 3.762 0.768 RESID 756 (N): CA 55.804 55.804 55.541 0.263 RESID 756 (N): CB 37.933 37.933 38.365 -0.432 RESID 756 (N): H 8.722 8.722 8.304 0.418 RESID 757 (H): N 119.524 119.524 120.396 -0.872 RESID 757 (H): HA 4.122 4.122 4.320 -0.198 RESID 757 (H): CA 59.470 59.470 59.490 -0.020 RESID 757 (H): CB 30.047 30.047 30.101 -0.054 RESID 757 (H): H 8.027 8.027 8.057 -0.030 RESID 758 (F): N 113.439 113.439 115.572 -2.133 RESID 758 (F): HA 4.107 4.107 4.378 -0.271 RESID 758 (F): CA 60.068 60.068 60.286 -0.218 RESID 758 (F): CB 39.988 39.988 39.568 0.420 RESID 758 (F): H 7.322 7.322 8.154 -0.832 RESID 759 (D): N 121.632 121.632 119.247 2.385 RESID 759 (D): HA 4.616 4.616 4.712 -0.096 RESID 759 (D): CA 52.608 52.608 52.362 0.246 RESID 759 (D): CB 38.681 38.681 39.502 -0.821 RESID 759 (D): H 7.439 7.439 8.195 -0.756 RESID 760 (R): N 123.429 123.429 121.932 1.497 RESID 760 (R): HA 3.825 3.825 3.844 -0.019 RESID 760 (R): CA 58.631 58.631 55.827 2.804 RESID 760 (R): CB 30.073 30.073 29.654 0.419 RESID 760 (R): H 7.797 7.797 7.625 0.172 RESID 761 (D): N 115.027 115.027 117.586 -2.559 RESID 761 (D): HA 4.481 4.481 4.557 -0.076 RESID 761 (D): CA 52.478 52.478 54.029 -1.551 RESID 761 (D): CB 39.500 39.500 41.136 -1.635 RESID 761 (D): H 8.470 8.470 7.679 0.791 RESID 762 (H): N 117.442 117.442 116.060 1.382 RESID 762 (H): HA 4.237 4.237 4.378 -0.141 RESID 762 (H): CA 56.493 56.493 56.652 -0.159 RESID 762 (H): CB 26.581 26.581 26.930 -0.349 RESID 762 (H): H 7.716 7.716 7.621 0.095 RESID 763 (S): N 117.624 117.624 115.512 2.112 RESID 763 (S): HA 4.441 4.441 4.294 0.147 RESID 763 (S): CA 59.706 59.706 59.963 -0.257 RESID 763 (S): CB 65.228 65.228 64.171 1.057 RESID 763 (S): H 9.708 9.708 8.341 1.367 RESID 764 (G): N 117.320 117.320 110.267 7.053 RESID 764 (G): CA 45.759 45.759 45.788 -0.029 RESID 764 (G): H 11.185 11.185 9.463 1.722 RESID 765 (T): N 110.392 110.392 110.987 -0.595 RESID 765 (T): HA 5.197 5.197 5.288 -0.091 RESID 765 (T): CA 59.125 59.125 60.563 -1.438 RESID 765 (T): CB 73.022 73.022 72.092 0.930 RESID 765 (T): H 7.972 7.972 7.569 0.403 RESID 766 (L): N 117.658 117.658 119.851 -2.193 RESID 766 (L): HA 4.824 4.824 4.742 0.082 RESID 766 (L): CA 52.752 52.752 53.305 -0.553 RESID 766 (L): CB 45.213 45.213 46.715 -1.502 RESID 766 (L): H 8.589 8.589 8.390 0.199 RESID 767 (G): N 108.644 108.644 107.283 1.361 RESID 767 (G): CA 43.936 43.936 43.631 0.305 RESID 767 (G): H 8.601 8.601 8.557 0.044 RESID 768 (P): HA 4.281 4.281 4.404 -0.123 RESID 768 (P): CA 66.873 66.873 65.363 1.510 RESID 768 (P): CB 32.191 32.191 32.143 0.048 RESID 769 (E): N 115.170 115.170 119.502 -4.332 RESID 769 (E): HA 3.932 3.932 3.864 0.068 RESID 769 (E): CA 59.773 59.773 59.554 0.218 RESID 769 (E): CB 28.828 28.828 29.229 -0.401 RESID 769 (E): H 8.649 8.649 8.813 -0.164 RESID 770 (E): N 121.294 121.294 120.895 0.399 RESID 770 (E): HA 4.113 4.113 4.201 -0.088 RESID 770 (E): CA 59.618 59.618 59.152 0.466 RESID 770 (E): CB 30.303 30.303 28.997 1.306 RESID 770 (E): H 7.846 7.846 8.153 -0.307 RESID 771 (F): N 119.292 119.292 118.733 0.559 RESID 771 (F): HA 4.242 4.242 4.097 0.145 RESID 771 (F): CA 59.104 59.104 59.969 -0.865 RESID 771 (F): CB 38.726 38.726 38.769 -0.043 RESID 771 (F): H 8.876 8.876 8.464 0.412 RESID 772 (K): N 120.139 120.139 120.282 -0.143 RESID 772 (K): HA 3.176 3.176 3.963 -0.787 RESID 772 (K): CA 60.485 60.485 59.399 1.086 RESID 772 (K): CB 31.684 31.684 32.229 -0.545 RESID 772 (K): H 8.404 8.404 7.578 0.826 RESID 773 (A): N 118.856 118.856 121.903 -3.047 RESID 773 (A): HA 3.792 3.792 4.129 -0.337 RESID 773 (A): CA 54.967 54.967 54.525 0.442 RESID 773 (A): CB 17.946 17.946 18.305 -0.359 RESID 773 (A): H 7.180 7.180 8.143 -0.963 RESID 774 (C): N 121.600 121.600 116.032 5.568 RESID 774 (C): HA 3.186 3.186 3.024 0.162 RESID 774 (C): CA 61.579 61.579 60.719 0.860 RESID 774 (C): CB 26.030 26.030 25.661 0.369 RESID 774 (C): H 7.731 7.731 7.588 0.143 RESID 775 (L): N 120.029 120.029 118.737 1.292 RESID 775 (L): HA 3.839 3.839 3.612 0.227 RESID 775 (L): CA 58.349 58.349 57.130 1.219 RESID 775 (L): CB 40.528 40.528 41.141 -0.613 RESID 775 (L): H 8.353 8.353 6.865 1.488 RESID 776 (I): N 121.900 121.900 119.313 2.587 RESID 776 (I): HA 4.229 4.229 4.117 0.112 RESID 776 (I): CA 65.523 65.523 64.645 0.878 RESID 776 (I): CB 38.261 38.261 37.491 0.770 RESID 776 (I): H 8.405 8.405 7.885 0.520 RESID 777 (S): N 119.490 119.490 115.184 4.306 RESID 777 (S): HA 4.435 4.435 4.298 0.137 RESID 777 (S): CA 61.843 61.843 60.967 0.876 RESID 777 (S): CB 62.953 62.953 62.988 -0.035 RESID 777 (S): H 8.144 8.144 7.756 0.388 RESID 778 (L): N 122.142 122.142 118.704 3.438 RESID 778 (L): HA 4.642 4.642 4.504 0.138 RESID 778 (L): CA 55.077 55.077 55.231 -0.154 RESID 778 (L): CB 42.620 42.620 43.035 -0.415 RESID 778 (L): H 7.644 7.644 7.765 -0.121 RESID 779 (G): N 106.613 106.613 106.619 -0.006 RESID 779 (G): CA 45.150 45.150 44.621 0.529 RESID 779 (G): H 7.982 7.982 7.611 0.371 RESID 780 (Y): N 121.620 121.620 119.145 2.475 RESID 780 (Y): HA 4.165 4.165 4.583 -0.418 RESID 780 (Y): CA 59.373 59.373 56.435 2.938 RESID 780 (Y): CB 38.394 38.394 39.836 -1.442 RESID 780 (Y): H 8.174 8.174 7.715 0.459 RESID 781 (D): N 124.225 124.225 126.052 -1.827 RESID 781 (D): HA 4.689 4.689 4.770 -0.081 RESID 781 (D): CA 53.565 53.565 54.905 -1.340 RESID 781 (D): CB 40.115 40.115 39.565 0.550 RESID 781 (D): H 8.650 8.650 8.959 -0.309 RESID 782 (I): N 123.492 123.492 121.279 2.213 RESID 782 (I): HA 4.249 4.249 4.267 -0.018 RESID 782 (I): CA 59.490 59.490 60.587 -1.097 RESID 782 (I): CB 38.425 38.425 37.915 0.510 RESID 782 (I): H 7.300 7.300 7.687 -0.387 RESID 783 (G): N 113.404 113.404 111.576 1.828 RESID 783 (G): CA 44.630 44.630 45.096 -0.466 RESID 783 (G): H 8.345 8.345 7.847 0.498 RESID 784 (N): N 119.115 119.115 118.465 0.650 RESID 784 (N): HA 4.928 4.928 4.425 0.503 RESID 784 (N): CA 52.055 52.055 54.500 -2.445 RESID 784 (N): CB 37.467 37.467 38.306 -0.839 RESID 784 (N): H 8.476 8.476 8.573 -0.097 RESID 785 (D): N 119.675 119.675 119.149 0.526 RESID 785 (D): HA 4.820 4.820 4.910 -0.090 RESID 785 (D): CA 52.365 52.365 52.184 0.181 RESID 785 (D): CB 39.736 39.736 41.925 -2.189 RESID 785 (D): H 8.081 8.081 7.989 0.092 RESID 786 (P): HA 4.306 4.306 4.394 -0.088 RESID 786 (P): CA 66.213 66.213 65.043 1.170 RESID 786 (P): CB 31.980 31.980 32.355 -0.375 RESID 787 (Q): N 118.154 118.154 118.940 -0.786 RESID 787 (Q): HA 4.178 4.178 4.280 -0.102 RESID 787 (Q): CA 59.433 59.433 58.608 0.825 RESID 787 (Q): CB 27.668 27.668 27.467 0.201 RESID 787 (Q): H 8.413 8.413 8.638 -0.225 RESID 788 (G): N 113.343 113.343 109.641 3.702 RESID 788 (G): CA 47.451 47.451 46.631 0.820 RESID 788 (G): H 8.644 8.644 8.584 0.060 RESID 789 (E): N 121.232 121.232 121.984 -0.752 RESID 789 (E): HA 4.161 4.161 4.106 0.055 RESID 789 (E): CA 59.433 59.433 59.849 -0.416 RESID 789 (E): CB 29.641 29.641 29.597 0.044 RESID 789 (E): H 8.539 8.539 8.454 0.085 RESID 790 (A): N 122.805 122.805 121.193 1.612 RESID 790 (A): HA 4.273 4.273 4.157 0.116 RESID 790 (A): CA 54.948 54.948 55.037 -0.089 RESID 790 (A): CB 17.901 17.901 18.432 -0.531 RESID 790 (A): H 8.035 8.035 7.610 0.425 RESID 791 (E): N 122.504 122.504 117.249 5.255 RESID 791 (E): HA 4.749 4.749 4.156 0.593 RESID 791 (E): CA 58.467 58.467 57.748 0.719 RESID 791 (E): CB 28.579 28.579 29.794 -1.215 RESID 791 (E): H 8.309 8.309 7.780 0.529 RESID 792 (F): N 119.966 119.966 122.262 -2.296 RESID 792 (F): HA 4.198 4.198 4.158 0.040 RESID 792 (F): CA 61.619 61.619 60.835 0.784 RESID 792 (F): CB 38.465 38.465 38.985 -0.520 RESID 792 (F): H 8.835 8.835 8.516 0.319 RESID 793 (A): N 119.978 119.978 121.574 -1.596 RESID 793 (A): HA 3.906 3.906 3.600 0.306 RESID 793 (A): CA 55.020 55.020 54.909 0.111 RESID 793 (A): CB 17.636 17.636 18.065 -0.429 RESID 793 (A): H 8.147 8.147 8.310 -0.163 RESID 794 (R): N 121.286 121.286 118.056 3.230 RESID 794 (R): HA 3.937 3.937 4.042 -0.105 RESID 794 (R): CA 59.636 59.636 58.039 1.597 RESID 794 (R): CB 30.257 30.257 29.878 0.379 RESID 794 (R): H 7.953 7.953 7.467 0.486 RESID 795 (I): N 121.594 121.594 120.758 0.836 RESID 795 (I): HA 3.311 3.311 3.460 -0.149 RESID 795 (I): CA 66.176 66.176 64.946 1.230 RESID 795 (I): CB 38.334 38.334 37.767 0.567 RESID 795 (I): H 8.091 8.091 7.449 0.642 RESID 796 (M): N 118.593 118.593 117.335 1.258 RESID 796 (M): HA 4.266 4.266 4.020 0.246 RESID 796 (M): CA 56.204 56.204 59.068 -2.864 RESID 796 (M): CB 29.453 29.453 31.745 -2.292 RESID 796 (M): H 8.543 8.543 8.213 0.330 RESID 797 (S): N 114.792 114.792 114.266 0.526 RESID 797 (S): HA 4.131 4.131 4.262 -0.131 RESID 797 (S): CA 61.233 61.233 61.327 -0.094 RESID 797 (S): CB 63.017 63.017 62.978 0.039 RESID 797 (S): H 7.740 7.740 7.560 0.180 RESID 798 (I): N 121.041 121.041 119.746 1.295 RESID 798 (I): HA 3.869 3.869 4.009 -0.140 RESID 798 (I): CA 63.939 63.939 63.651 0.288 RESID 798 (I): CB 38.891 38.891 38.956 -0.065 RESID 798 (I): H 7.352 7.352 7.524 -0.172 RESID 799 (V): N 110.418 110.418 111.677 -1.259 RESID 799 (V): HA 4.211 4.211 4.005 0.206 RESID 799 (V): CA 63.184 63.184 63.620 -0.436 RESID 799 (V): CB 32.410 32.410 32.560 -0.150 RESID 799 (V): H 7.806 7.806 7.779 0.027 RESID 800 (D): N 119.703 119.703 119.738 -0.035 RESID 800 (D): HA 5.257 5.257 5.052 0.205 RESID 800 (D): CA 51.735 51.735 51.711 0.024 RESID 800 (D): CB 41.334 41.334 41.497 -0.163 RESID 800 (D): H 8.124 8.124 7.583 0.541 RESID 801 (P): HA 4.360 4.360 4.504 -0.144 RESID 801 (P): CA 65.035 65.035 64.017 1.018 RESID 801 (P): CB 31.897 31.897 32.239 -0.341 RESID 802 (N): N 115.156 115.156 117.761 -2.605 RESID 802 (N): HA 4.779 4.779 4.678 0.101 RESID 802 (N): CA 53.228 53.228 53.039 0.189 RESID 802 (N): CB 38.214 38.214 38.389 -0.175 RESID 802 (N): H 8.967 8.967 7.854 1.113 RESID 803 (R): N 117.568 117.568 116.755 0.813 RESID 803 (R): HA 3.849 3.849 4.103 -0.254 RESID 803 (R): CA 56.976 56.976 56.644 0.332 RESID 803 (R): CB 26.440 26.440 27.186 -0.746 RESID 803 (R): H 8.013 8.013 7.815 0.198 RESID 804 (L): N 122.899 122.899 119.941 2.958 RESID 804 (L): HA 4.212 4.212 4.214 -0.002 RESID 804 (L): CA 56.161 56.161 55.665 0.496 RESID 804 (L): CB 42.888 42.888 42.444 0.444 RESID 804 (L): H 10.338 10.338 8.761 1.577 RESID 805 (G): N 110.909 110.909 107.098 3.811 RESID 805 (G): CA 45.281 45.281 45.578 -0.297 RESID 805 (G): H 10.955 10.955 9.038 1.917 RESID 806 (V): N 111.683 111.683 113.706 -2.023 RESID 806 (V): HA 4.583 4.583 5.112 -0.529 RESID 806 (V): CA 59.415 59.415 60.048 -0.633 RESID 806 (V): CB 36.303 36.303 35.513 0.790 RESID 806 (V): H 6.806 6.806 7.409 -0.603 RESID 807 (V): N 123.649 123.649 120.513 3.136 RESID 807 (V): HA 4.186 4.186 4.404 -0.218 RESID 807 (V): CA 61.680 61.680 60.331 1.349 RESID 807 (V): CB 32.903 32.903 35.092 -2.188 RESID 807 (V): H 9.156 9.156 8.921 0.235 RESID 808 (T): N 116.404 116.404 118.353 -1.949 RESID 808 (T): HA 4.782 4.782 4.837 -0.055 RESID 808 (T): CA 62.526 62.526 60.117 2.409 RESID 808 (T): CB 69.707 69.707 71.344 -1.637 RESID 808 (T): H 7.948 7.948 8.200 -0.252 RESID 809 (F): N 121.514 121.514 123.352 -1.838 RESID 809 (F): HA 3.502 3.502 4.449 -0.947 RESID 809 (F): CA 61.778 61.778 62.502 -0.724 RESID 809 (F): CB 38.435 38.435 38.853 -0.418 RESID 809 (F): H 8.528 8.528 8.095 0.433 RESID 810 (Q): N 116.869 116.869 118.779 -1.910 RESID 810 (Q): HA 3.621 3.621 3.654 -0.033 RESID 810 (Q): CA 58.548 58.548 58.076 0.472 RESID 810 (Q): CB 28.397 28.397 27.855 0.542 RESID 810 (Q): H 8.638 8.638 8.253 0.385 RESID 811 (A): N 121.318 121.318 122.711 -1.393 RESID 811 (A): HA 4.148 4.148 3.973 0.175 RESID 811 (A): CA 55.089 55.089 54.631 0.458 RESID 811 (A): CB 19.240 19.240 18.604 0.636 RESID 811 (A): H 7.795 7.795 7.273 0.522 RESID 812 (F): N 119.498 119.498 116.558 2.940 RESID 812 (F): HA 4.177 4.177 3.920 0.257 RESID 812 (F): CA 60.497 60.497 59.431 1.066 RESID 812 (F): CB 39.026 39.026 38.639 0.387 RESID 812 (F): H 8.093 8.093 7.724 0.369 RESID 813 (I): N 119.554 119.554 118.677 0.877 RESID 813 (I): HA 3.145 3.145 2.643 0.502 RESID 813 (I): CA 62.176 62.176 63.470 -1.294 RESID 813 (I): CB 35.790 35.790 35.450 0.340 RESID 813 (I): H 8.316 8.316 6.509 1.807 RESID 814 (D): N 123.772 123.772 119.931 3.841 RESID 814 (D): HA 4.240 4.240 4.196 0.044 RESID 814 (D): CA 57.903 57.903 57.691 0.212 RESID 814 (D): CB 40.242 40.242 40.604 -0.362 RESID 814 (D): H 8.434 8.434 7.366 1.068 RESID 815 (F): N 121.079 121.079 116.573 4.506 RESID 815 (F): HA 4.173 4.173 4.406 -0.233 RESID 815 (F): CA 61.125 61.125 59.053 2.072 RESID 815 (F): CB 39.292 39.292 37.829 1.463 RESID 815 (F): H 7.904 7.904 6.968 0.936 RESID 816 (M): N 117.231 117.231 120.647 -3.416 RESID 816 (M): HA 3.864 3.864 4.254 -0.390 RESID 816 (M): CA 55.934 55.934 57.293 -1.359 RESID 816 (M): CB 30.451 30.451 31.295 -0.844 RESID 816 (M): H 8.270 8.270 7.287 0.983 RESID 817 (S): N 114.308 114.308 114.736 -0.428 RESID 817 (S): HA 4.209 4.209 4.124 0.085 RESID 817 (S): CA 60.410 60.410 60.470 -0.060 RESID 817 (S): CB 63.328 63.328 62.974 0.354 RESID 817 (S): H 8.100 8.100 8.048 0.052 RESID 818 (R): N 121.459 121.459 118.804 2.655 RESID 818 (R): HA 4.164 4.164 4.283 -0.119 RESID 818 (R): CA 57.468 57.468 58.456 -0.988 RESID 818 (R): CB 30.385 30.385 30.584 -0.199 RESID 818 (R): H 7.329 7.329 7.535 -0.206 RESID 819 (E): N 119.944 119.944 118.917 1.027 RESID 819 (E): HA 4.164 4.164 4.335 -0.171 RESID 819 (E): CA 57.468 57.468 58.147 -0.679 RESID 819 (E): CB 30.526 30.526 29.471 1.055 RESID 819 (E): H 8.059 8.059 7.790 0.269 RESID 820 (T): N 112.658 112.658 114.487 -1.829 RESID 820 (T): HA 4.309 4.309 4.335 -0.026 RESID 820 (T): CA 62.191 62.191 61.893 0.298 RESID 820 (T): CB 69.877 69.877 68.425 1.452 RESID 820 (T): H 7.789 7.789 8.119 -0.330 RESID 821 (A): N 126.145 126.145 123.738 2.407 RESID 821 (A): HA 4.332 4.332 4.080 0.252 RESID 821 (A): CA 52.816 52.816 54.604 -1.788 RESID 821 (A): CB 19.459 19.459 18.865 0.594 RESID 821 (A): H 8.003 8.003 7.428 0.575 RESID 822 (D): N 120.003 120.003 114.597 5.406 RESID 822 (D): HA 4.642 4.642 4.831 -0.189 RESID 822 (D): CA 54.439 54.439 53.995 0.444 RESID 822 (D): CB 40.866 40.866 41.058 -0.192 RESID 822 (D): H 8.330 8.330 8.206 0.124 RESID 823 (T): N 114.181 114.181 114.874 -0.693 RESID 823 (T): HA 4.304 4.304 4.628 -0.324 RESID 823 (T): CA 62.284 62.284 60.628 1.656 RESID 823 (T): CB 69.738 69.738 70.245 -0.507 RESID 823 (T): H 8.093 8.093 7.659 0.434 RESID 824 (D): N 123.285 123.285 120.150 3.135 RESID 824 (D): HA 4.651 4.651 4.798 -0.147 RESID 824 (D): CA 54.595 54.595 53.318 1.277 RESID 824 (D): CB 41.145 41.145 43.631 -2.486 RESID 824 (D): H 8.426 8.426 8.383 0.043 RESID 825 (T): N 114.970 114.970 109.174 5.796 RESID 825 (T): HA 4.313 4.313 4.625 -0.312 RESID 825 (T): CA 62.329 62.329 60.388 1.941 RESID 825 (T): CB 69.541 69.541 71.573 -2.032 RESID 825 (T): H 8.157 8.157 7.947 0.210 RESID 826 (A): N 124.991 124.991 124.765 0.226 RESID 826 (A): HA 4.201 4.201 4.115 0.086 RESID 826 (A): CA 54.473 54.473 55.372 -0.899 RESID 826 (A): CB 18.696 18.696 18.970 -0.274 RESID 826 (A): H 8.374 8.374 8.541 -0.167 RESID 827 (D): N 117.795 117.795 118.310 -0.515 RESID 827 (D): HA 4.462 4.462 4.306 0.156 RESID 827 (D): CA 56.151 56.151 56.930 -0.779 RESID 827 (D): CB 40.929 40.929 40.755 0.174 RESID 827 (D): H 8.255 8.255 8.347 -0.092 RESID 828 (Q): N 120.646 120.646 118.497 2.149 RESID 828 (Q): HA 4.121 4.121 4.068 0.053 RESID 828 (Q): CA 57.950 57.950 58.540 -0.590 RESID 828 (Q): CB 28.586 28.586 28.120 0.466 RESID 828 (Q): H 8.086 8.086 7.725 0.361 RESID 829 (V): N 120.933 120.933 121.263 -0.330 RESID 829 (V): HA 3.551 3.551 3.467 0.084 RESID 829 (V): CA 65.321 65.321 66.026 -0.705 RESID 829 (V): CB 31.750 31.750 31.887 -0.137 RESID 829 (V): H 8.048 8.048 7.676 0.372 RESID 830 (M): N 119.386 119.386 120.230 -0.844 RESID 830 (M): HA 4.030 4.030 4.364 -0.334 RESID 830 (M): CA 58.013 58.013 58.675 -0.662 RESID 830 (M): CB 32.110 32.110 32.572 -0.462 RESID 830 (M): H 8.088 8.088 7.891 0.197 RESID 831 (A): N 121.027 121.027 121.068 -0.041 RESID 831 (A): HA 4.075 4.075 4.037 0.038 RESID 831 (A): CA 54.619 54.619 55.142 -0.524 RESID 831 (A): CB 18.126 18.126 18.074 0.052 RESID 831 (A): H 7.829 7.829 8.181 -0.352 RESID 832 (S): N 114.314 114.314 114.921 -0.607 RESID 832 (S): HA 4.181 4.181 4.134 0.047 RESID 832 (S): CA 61.039 61.039 61.821 -0.782 RESID 832 (S): CB 62.671 62.671 62.950 -0.279 RESID 832 (S): H 7.711 7.711 7.645 0.066 RESID 833 (F): N 121.898 121.898 120.894 1.004 RESID 833 (F): HA 4.230 4.230 4.116 0.114 RESID 833 (F): CA 58.434 58.434 59.349 -0.915 RESID 833 (F): CB 38.249 38.249 37.923 0.326 RESID 833 (F): H 7.717 7.717 7.374 0.343 RESID 834 (K): N 118.752 118.752 119.313 -0.561 RESID 834 (K): HA 3.622 3.622 4.048 -0.426 RESID 834 (K): CA 59.425 59.425 58.855 0.570 RESID 834 (K): CB 32.184 32.184 32.226 -0.042 RESID 834 (K): H 7.844 7.844 7.551 0.293 RESID 835 (I): N 118.528 118.528 117.235 1.293 RESID 835 (I): HA 3.770 3.770 3.821 -0.051 RESID 835 (I): CA 63.719 63.719 64.147 -0.428 RESID 835 (I): CB 37.906 37.906 38.457 -0.551 RESID 835 (I): H 7.311 7.311 7.439 -0.128 RESID 836 (L): N 121.176 121.176 117.214 3.962 RESID 836 (L): HA 3.990 3.990 4.424 -0.434 RESID 836 (L): CA 57.166 57.166 57.048 0.118 RESID 836 (L): CB 42.496 42.496 42.241 0.255 RESID 836 (L): H 7.617 7.617 7.340 0.277 RESID 837 (A): N 119.189 119.189 120.540 -1.351 RESID 837 (A): HA 3.924 3.924 4.498 -0.574 RESID 837 (A): CA 53.417 53.417 51.508 1.909 RESID 837 (A): CB 19.392 19.392 18.367 1.025 RESID 837 (A): H 8.092 8.092 8.511 -0.419 RESID 838 (G): N 106.965 106.965 108.638 -1.673 RESID 838 (G): CA 47.029 47.029 47.072 -0.043 RESID 838 (G): H 7.667 7.667 8.327 -0.660 RESID 839 (D): N 122.392 122.392 119.610 2.782 RESID 839 (D): HA 4.517 4.517 4.679 -0.162 RESID 839 (D): CA 54.581 54.581 54.853 -0.272 RESID 839 (D): CB 40.584 40.584 41.297 -0.713 RESID 839 (D): H 8.703 8.703 8.407 0.296 RESID 840 (K): N 117.603 117.603 117.399 0.204 RESID 840 (K): HA 4.332 4.332 4.720 -0.388 RESID 840 (K): CA 55.967 55.967 54.694 1.273 RESID 840 (K): CB 33.751 33.751 35.046 -1.295 RESID 840 (K): H 7.592 7.592 7.833 -0.241 RESID 841 (N): N 116.654 116.654 117.400 -0.746 RESID 841 (N): HA 4.642 4.642 4.910 -0.268 RESID 841 (N): CA 53.696 53.696 52.937 0.759 RESID 841 (N): CB 39.256 39.256 39.334 -0.078 RESID 841 (N): H 8.689 8.689 8.924 -0.235 RESID 842 (Y): N 112.231 112.231 113.941 -1.710 RESID 842 (Y): HA 5.013 5.013 4.896 0.117 RESID 842 (Y): CA 55.133 55.133 56.886 -1.753 RESID 842 (Y): CB 40.628 40.628 39.482 1.146 RESID 842 (Y): H 6.638 6.638 7.263 -0.625 RESID 843 (I): N 115.455 115.455 119.236 -3.781 RESID 843 (I): HA 4.800 4.800 4.333 0.467 RESID 843 (I): CA 59.462 59.462 58.395 1.067 RESID 843 (I): CB 43.469 43.469 42.769 0.700 RESID 843 (I): H 8.626 8.626 9.092 -0.466 RESID 844 (T): N 117.140 117.140 116.725 0.415 RESID 844 (T): HA 5.393 5.393 5.277 0.116 RESID 844 (T): CA 60.380 60.380 59.512 0.868 RESID 844 (T): CB 71.475 71.475 71.310 0.165 RESID 844 (T): H 9.329 9.329 8.403 0.926 RESID 845 (M): N 119.879 119.879 119.857 0.022 RESID 845 (M): HA 3.852 3.852 4.032 -0.180 RESID 845 (M): CA 60.389 60.389 60.370 0.019 RESID 845 (M): CB 33.110 33.110 32.250 0.860 RESID 845 (M): H 8.555 8.555 8.612 -0.057 RESID 846 (D): N 116.360 116.360 119.162 -2.802 RESID 846 (D): HA 4.310 4.310 4.350 -0.040 RESID 846 (D): CA 57.489 57.489 57.395 0.094 RESID 846 (D): CB 40.672 40.672 40.803 -0.131 RESID 846 (D): H 8.375 8.375 8.402 -0.027 RESID 847 (E): N 120.575 120.575 119.330 1.245 RESID 847 (E): HA 3.886 3.886 4.044 -0.158 RESID 847 (E): CA 59.754 59.754 58.938 0.816 RESID 847 (E): CB 29.757 29.757 29.830 -0.073 RESID 847 (E): H 7.852 7.852 7.702 0.150 RESID 848 (L): N 118.753 118.753 118.376 0.377 RESID 848 (L): HA 3.860 3.860 4.239 -0.379 RESID 848 (L): CA 58.683 58.683 58.053 0.630 RESID 848 (L): CB 42.524 42.524 41.492 1.032 RESID 848 (L): H 7.834 7.834 8.262 -0.428 RESID 849 (R): N 113.976 113.976 118.685 -4.709 RESID 849 (R): HA 3.960 3.960 4.109 -0.149 RESID 849 (R): CA 58.596 58.596 58.511 0.085 RESID 849 (R): CB 30.145 30.145 30.091 0.054 RESID 849 (R): H 8.055 8.055 7.777 0.278 RESID 850 (R): N 118.184 118.184 118.422 -0.238 RESID 850 (R): HA 4.231 4.231 4.201 0.030 RESID 850 (R): CA 58.379 58.379 58.604 -0.225 RESID 850 (R): CB 31.113 31.113 29.738 1.375 RESID 850 (R): H 7.739 7.739 7.801 -0.062 RESID 851 (E): N 115.550 115.550 118.444 -2.894 RESID 851 (E): HA 4.380 4.380 4.269 0.111 RESID 851 (E): CA 56.994 56.994 58.238 -1.244 RESID 851 (E): CB 31.685 31.685 31.056 0.629 RESID 851 (E): H 7.591 7.591 7.704 -0.113 RESID 852 (L): N 119.170 119.170 117.748 1.422 RESID 852 (L): HA 4.926 4.926 4.922 0.004 RESID 852 (L): CA 52.291 52.291 52.410 -0.119 RESID 852 (L): CB 42.638 42.638 42.545 0.093 RESID 852 (L): H 7.891 7.891 7.556 0.335 RESID 854 (P): HA 4.305 4.305 4.604 -0.299 RESID 854 (P): CA 66.402 66.402 62.692 3.710 RESID 854 (P): CB 32.324 32.324 32.362 -0.038 RESID 855 (D): N 114.853 114.853 118.769 -3.916 RESID 855 (D): HA 4.379 4.379 4.375 0.004 RESID 855 (D): CA 57.058 57.058 56.407 0.651 RESID 855 (D): CB 39.239 39.239 40.253 -1.014 RESID 855 (D): H 8.796 8.796 8.688 0.108 RESID 856 (Q): N 121.513 121.513 118.678 2.835 RESID 856 (Q): HA 4.240 4.240 3.821 0.419 RESID 856 (Q): CA 58.384 58.384 58.966 -0.582 RESID 856 (Q): CB 29.343 29.343 27.657 1.686 RESID 856 (Q): H 7.471 7.471 8.233 -0.762 RESID 857 (A): N 122.821 122.821 122.112 0.709 RESID 857 (A): HA 3.830 3.830 4.029 -0.199 RESID 857 (A): CA 56.405 56.405 56.190 0.215 RESID 857 (A): CB 17.984 17.984 18.206 -0.222 RESID 857 (A): H 8.889 8.889 8.145 0.744 RESID 858 (E): N 114.091 114.091 118.962 -4.871 RESID 858 (E): HA 4.056 4.056 4.111 -0.055 RESID 858 (E): CA 58.781 58.781 59.443 -0.662 RESID 858 (E): CB 28.667 28.667 29.374 -0.707 RESID 858 (E): H 8.143 8.143 7.796 0.347 RESID 859 (Y): N 120.670 120.670 119.100 1.570 RESID 859 (Y): HA 4.127 4.127 4.301 -0.174 RESID 859 (Y): CA 61.148 61.148 61.151 -0.003 RESID 859 (Y): CB 38.738 38.738 37.602 1.136 RESID 859 (Y): H 7.708 7.708 9.022 -1.314 RESID 860 (C): N 115.848 115.848 119.831 -3.983 RESID 860 (C): HA 4.188 4.188 4.090 0.098 RESID 860 (C): CA 64.438 64.438 64.132 0.306 RESID 860 (C): CB 27.465 27.465 27.468 -0.003 RESID 860 (C): H 8.119 8.119 7.898 0.221 RESID 861 (I): N 120.124 120.124 121.061 -0.937 RESID 861 (I): HA 3.364 3.364 3.570 -0.206 RESID 861 (I): CA 65.732 65.732 65.750 -0.018 RESID 861 (I): CB 38.722 38.722 37.715 1.007 RESID 861 (I): H 8.451 8.451 8.457 -0.006 RESID 862 (A): N 116.691 116.691 119.744 -3.053 RESID 862 (A): HA 4.250 4.250 4.140 0.110 RESID 862 (A): CA 53.428 53.428 53.922 -0.494 RESID 862 (A): CB 19.075 19.075 18.451 0.624 RESID 862 (A): H 7.304 7.304 8.052 -0.748 RESID 863 (R): N 117.259 117.259 114.592 2.667 RESID 863 (R): HA 4.292 4.292 3.987 0.305 RESID 863 (R): CA 56.439 56.439 55.786 0.652 RESID 863 (R): CB 31.458 31.458 31.935 -0.477 RESID 863 (R): H 7.357 7.357 7.622 -0.265 RESID 864 (M): N 117.570 117.570 120.211 -2.641 RESID 864 (M): HA 4.598 4.598 4.063 0.535 RESID 864 (M): CA 55.180 55.180 56.681 -1.500 RESID 864 (M): CB 37.428 37.428 33.686 3.742 RESID 864 (M): H 7.147 7.147 7.787 -0.640 RESID 865 (A): N 124.616 124.616 128.126 -3.510 RESID 865 (A): HA 3.933 3.933 4.770 -0.837 RESID 865 (A): CA 49.280 49.280 50.093 -0.813 RESID 865 (A): CB 18.649 18.649 18.427 0.222 RESID 865 (A): H 8.548 8.548 8.617 -0.069 RESID 866 (P): HA 4.519 4.519 4.503 0.016 RESID 866 (P): CA 62.821 62.821 62.465 0.356 RESID 866 (P): CB 31.991 31.991 32.474 -0.483 RESID 867 (Y): N 122.454 122.454 123.530 -1.076 RESID 867 (Y): HA 4.155 4.155 4.619 -0.464 RESID 867 (Y): CA 56.951 56.951 57.726 -0.775 RESID 867 (Y): CB 43.347 43.347 41.102 2.245 RESID 867 (Y): H 8.127 8.127 8.352 -0.225 RESID 869 (G): N 105.881 105.881 109.811 -3.930 RESID 869 (G): CA 45.090 45.090 43.150 1.940 RESID 869 (G): H 5.440 5.440 6.551 -1.111 RESID 870 (P): HA 4.361 4.361 4.378 -0.017 RESID 870 (P): CA 64.841 64.841 64.528 0.313 RESID 870 (P): CB 31.630 31.630 32.098 -0.468 RESID 871 (D): N 116.217 116.217 119.449 -3.232 RESID 871 (D): HA 4.636 4.636 4.906 -0.270 RESID 871 (D): CA 52.950 52.950 53.993 -1.043 RESID 871 (D): CB 39.150 39.150 41.461 -2.311 RESID 871 (D): H 9.263 9.263 8.078 1.185 RESID 872 (S): N 112.352 112.352 116.417 -4.065 RESID 872 (S): HA 3.530 3.530 4.374 -0.844 RESID 872 (S): CA 59.184 59.184 59.354 -0.170 RESID 872 (S): CB 63.286 63.286 64.037 -0.751 RESID 872 (S): H 7.487 7.487 7.664 -0.177 RESID 873 (V): N 113.588 113.588 116.174 -2.586 RESID 873 (V): HA 4.753 4.753 4.665 0.088 RESID 873 (V): CA 58.068 58.068 58.371 -0.303 RESID 873 (V): CB 32.917 32.917 32.602 0.315 RESID 873 (V): H 6.411 6.411 7.790 -1.379 RESID 874 (P): HA 4.330 4.330 4.357 -0.027 RESID 874 (P): CA 64.310 64.310 64.893 -0.583 RESID 874 (P): CB 31.623 31.623 31.845 -0.222 RESID 875 (G): N 112.109 112.109 105.101 7.008 RESID 875 (G): CA 45.492 45.492 44.115 1.377 RESID 875 (G): H 8.798 8.798 8.251 0.547 RESID 876 (A): N 120.267 120.267 124.481 -4.214 RESID 876 (A): HA 4.137 4.137 5.104 -0.967 RESID 876 (A): CA 53.263 53.263 51.330 1.933 RESID 876 (A): CB 20.554 20.554 20.482 0.073 RESID 876 (A): H 7.762 7.762 7.878 -0.116 RESID 877 (L): N 125.696 125.696 123.644 2.052 RESID 877 (L): HA 4.804 4.804 5.038 -0.234 RESID 877 (L): CA 54.292 54.292 53.909 0.383 RESID 877 (L): CB 44.841 44.841 46.619 -1.778 RESID 877 (L): H 9.598 9.598 9.384 0.214 RESID 878 (D): N 119.836 119.836 123.150 -3.314 RESID 878 (D): HA 4.919 4.919 5.032 -0.113 RESID 878 (D): CA 52.130 52.130 52.842 -0.712 RESID 878 (D): CB 40.798 40.798 41.724 -0.926 RESID 878 (D): H 9.028 9.028 8.684 0.344 RESID 879 (Y): N 126.600 126.600 125.242 1.358 RESID 879 (Y): HA 4.618 4.618 4.243 0.375 RESID 879 (Y): CA 59.557 59.557 59.694 -0.138 RESID 879 (Y): CB 37.524 37.524 38.135 -0.611 RESID 879 (Y): H 7.454 7.454 8.025 -0.571 RESID 880 (M): N 119.910 119.910 118.048 1.862 RESID 880 (M): HA 4.619 4.619 3.724 0.895 RESID 880 (M): CA 56.205 56.205 56.687 -0.482 RESID 880 (M): CB 32.338 32.338 31.148 1.190 RESID 880 (M): H 7.620 7.620 7.366 0.254 RESID 881 (S): N 114.353 114.353 113.687 0.666 RESID 881 (S): HA 4.501 4.501 4.326 0.175 RESID 881 (S): CA 58.957 58.957 60.191 -1.234 RESID 881 (S): CB 64.284 64.284 63.338 0.946 RESID 881 (S): H 7.721 7.721 7.844 -0.123 RESID 882 (F): N 122.746 122.746 124.396 -1.650 RESID 882 (F): HA 4.749 4.749 4.713 0.036 RESID 882 (F): CA 59.451 59.451 59.995 -0.543 RESID 882 (F): CB 40.296 40.296 38.642 1.654 RESID 882 (F): H 7.386 7.386 7.895 -0.509 RESID 883 (S): N 120.214 120.214 114.343 5.871 RESID 883 (S): HA 4.338 4.338 3.945 0.393 RESID 883 (S): CA 57.455 57.455 60.781 -3.326 RESID 883 (S): CB 64.684 64.684 63.011 1.673 RESID 883 (S): H 7.464 7.464 8.110 -0.646 RESID 884 (T): N 110.671 110.671 112.684 -2.013 RESID 884 (T): HA 4.008 4.008 4.393 -0.385 RESID 884 (T): CA 63.367 63.367 61.792 1.575 RESID 884 (T): CB 69.088 69.088 70.402 -1.314 RESID 884 (T): H 7.993 7.993 7.851 0.142 RESID 885 (A): N 125.453 125.453 123.769 1.684 RESID 885 (A): HA 4.270 4.270 4.783 -0.513 RESID 885 (A): CA 52.160 52.160 51.943 0.217 RESID 885 (A): CB 19.310 19.310 21.292 -1.982 RESID 885 (A): H 7.905 7.905 7.704 0.201 RESID 886 (L): N 120.791 120.791 120.363 0.428 RESID 886 (L): HA 4.047 4.047 5.659 -1.612 RESID 886 (L): CA 55.496 55.496 53.845 1.651 RESID 886 (L): CB 42.339 42.339 45.661 -3.322 RESID 886 (L): H 8.087 8.087 8.253 -0.166 RESID 887 (Y): N 121.620 121.620 116.034 5.586 RESID 887 (Y): HA 4.403 4.403 5.084 -0.681 RESID 887 (Y): CA 58.794 58.794 57.251 1.543 RESID 887 (Y): CB 38.621 38.621 39.678 -1.057 RESID 887 (Y): H 8.272 8.272 7.842 0.430 RESID 888 (G): N 112.443 112.443 110.194 2.249 RESID 888 (G): CA 45.195 45.195 46.039 -0.844 RESID 888 (G): H 8.087 8.087 8.311 -0.224 RESID 889 (E): N 120.272 120.272 119.802 0.470 RESID 889 (E): HA 4.295 4.295 4.655 -0.360 RESID 889 (E): CA 56.593 56.593 55.440 1.153 RESID 889 (E): CB 30.601 30.601 29.245 1.355 RESID 889 (E): H 7.991 7.991 8.332 -0.341 RESID 890 (S): N 116.330 116.330 115.286 1.044 RESID 890 (S): HA 4.452 4.452 4.349 0.103 RESID 890 (S): CA 58.334 58.334 60.736 -2.402 RESID 890 (S): CB 64.174 64.174 63.590 0.584 RESID 890 (S): H 8.325 8.325 8.220 0.105 RESID 891 (D): N 122.987 122.987 118.680 4.307 RESID 891 (D): HA 4.652 4.652 4.696 -0.044 RESID 891 (D): CA 54.534 54.534 53.421 1.113 RESID 891 (D): CB 40.981 40.981 40.122 0.859 RESID 891 (D): H 8.387 8.387 8.113 0.274 N HA C CA CB H RESID 744 (S): 3.196 -0.074 ----- -0.446 0.544 0.646 RESID 745 (Q): -0.510 -0.016 ----- -0.731 -0.181 -0.494 RESID 746 (E): 0.397 -0.057 ----- 1.672 0.165 0.388 RESID 747 (Q): 0.618 -0.255 ----- -0.458 -0.086 -0.177 RESID 748 (M): 1.461 -0.285 ----- -0.923 -1.302 0.145 RESID 749 (N): -1.951 0.077 ----- -0.885 -0.425 0.313 RESID 750 (E): 2.557 0.166 ----- 0.852 0.364 0.077 RESID 751 (F): -1.508 0.452 ----- -2.977 -1.407 0.433 RESID 752 (R): 0.871 -0.213 ----- -2.946 0.221 0.174 RESID 753 (A): -1.241 0.026 ----- 0.118 -0.250 -0.194 RESID 754 (S): -0.145 0.100 ----- 1.338 -0.079 -0.076 RESID 755 (F): -1.843 -0.335 ----- 1.657 1.054 0.379 RESID 756 (N): -3.865 0.768 ----- 0.263 -0.432 0.418 RESID 757 (H): -0.872 -0.198 ----- -0.020 -0.054 -0.030 RESID 758 (F): -2.133 -0.271 ----- -0.218 0.420 -0.832 RESID 759 (D): 2.385 -0.096 ----- 0.246 -0.821 -0.756 RESID 760 (R): 1.497 -0.019 ----- 2.804 0.419 0.172 RESID 761 (D): -2.559 -0.076 ----- -1.551 -1.635 0.791 RESID 762 (H): 1.382 -0.141 ----- -0.159 -0.349 0.095 RESID 763 (S): 2.112 0.147 ----- -0.257 1.057 1.367 RESID 764 (G): 7.053 ----- ----- -0.029 ----- 1.722 RESID 765 (T): -0.595 -0.091 ----- -1.438 0.930 0.403 RESID 766 (L): -2.193 0.082 ----- -0.553 -1.502 0.199 RESID 767 (G): 1.361 ----- ----- 0.305 ----- 0.044 RESID 768 (P): ----- -0.123 ----- 1.510 0.048 ----- RESID 769 (E): -4.332 0.068 ----- 0.218 -0.401 -0.164 RESID 770 (E): 0.399 -0.088 ----- 0.466 1.306 -0.307 RESID 771 (F): 0.559 0.145 ----- -0.865 -0.043 0.412 RESID 772 (K): -0.143 -0.787 ----- 1.086 -0.545 0.826 RESID 773 (A): -3.047 -0.337 ----- 0.442 -0.359 -0.963 RESID 774 (C): 5.568 0.162 ----- 0.860 0.369 0.143 RESID 775 (L): 1.292 0.227 ----- 1.219 -0.613 1.488 RESID 776 (I): 2.587 0.112 ----- 0.878 0.770 0.520 RESID 777 (S): 4.306 0.137 ----- 0.876 -0.035 0.388 RESID 778 (L): 3.438 0.138 ----- -0.154 -0.415 -0.121 RESID 779 (G): -0.006 ----- ----- 0.529 ----- 0.371 RESID 780 (Y): 2.475 -0.418 ----- 2.938 -1.442 0.459 RESID 781 (D): -1.827 -0.081 ----- -1.340 0.550 -0.309 RESID 782 (I): 2.213 -0.018 ----- -1.097 0.510 -0.387 RESID 783 (G): 1.828 ----- ----- -0.466 ----- 0.498 RESID 784 (N): 0.650 0.503 ----- -2.445 -0.839 -0.097 RESID 785 (D): 0.526 -0.090 ----- 0.181 -2.189 0.092 RESID 786 (P): ----- -0.088 ----- 1.170 -0.375 ----- RESID 787 (Q): -0.786 -0.102 ----- 0.825 0.201 -0.225 RESID 788 (G): 3.702 ----- ----- 0.820 ----- 0.060 RESID 789 (E): -0.752 0.055 ----- -0.416 0.044 0.085 RESID 790 (A): 1.612 0.116 ----- -0.089 -0.531 0.425 RESID 791 (E): 5.255 0.593 ----- 0.719 -1.215 0.529 RESID 792 (F): -2.296 0.040 ----- 0.784 -0.520 0.319 RESID 793 (A): -1.596 0.306 ----- 0.111 -0.429 -0.163 RESID 794 (R): 3.230 -0.105 ----- 1.597 0.379 0.486 RESID 795 (I): 0.836 -0.149 ----- 1.230 0.567 0.642 RESID 796 (M): 1.258 0.246 ----- -2.864 -2.292 0.330 RESID 797 (S): 0.526 -0.131 ----- -0.094 0.039 0.180 RESID 798 (I): 1.295 -0.140 ----- 0.288 -0.065 -0.172 RESID 799 (V): -1.259 0.206 ----- -0.436 -0.150 0.027 RESID 800 (D): -0.035 0.205 ----- 0.024 -0.163 0.541 RESID 801 (P): ----- -0.144 ----- 1.018 -0.341 ----- RESID 802 (N): -2.605 0.101 ----- 0.189 -0.175 1.113 RESID 803 (R): 0.813 -0.254 ----- 0.332 -0.746 0.198 RESID 804 (L): 2.958 -0.002 ----- 0.496 0.444 1.577 RESID 805 (G): 3.811 ----- ----- -0.297 ----- 1.917 RESID 806 (V): -2.023 -0.529 ----- -0.633 0.790 -0.603 RESID 807 (V): 3.136 -0.218 ----- 1.349 -2.188 0.235 RESID 808 (T): -1.949 -0.055 ----- 2.409 -1.637 -0.252 RESID 809 (F): -1.838 -0.947 ----- -0.724 -0.418 0.433 RESID 810 (Q): -1.910 -0.033 ----- 0.472 0.542 0.385 RESID 811 (A): -1.393 0.175 ----- 0.458 0.636 0.522 RESID 812 (F): 2.940 0.257 ----- 1.066 0.387 0.369 RESID 813 (I): 0.877 0.502 ----- -1.294 0.340 1.807 RESID 814 (D): 3.841 0.044 ----- 0.212 -0.362 1.068 RESID 815 (F): 4.506 -0.233 ----- 2.072 1.463 0.936 RESID 816 (M): -3.416 -0.390 ----- -1.359 -0.844 0.983 RESID 817 (S): -0.428 0.085 ----- -0.060 0.354 0.052 RESID 818 (R): 2.655 -0.119 ----- -0.988 -0.199 -0.206 RESID 819 (E): 1.027 -0.171 ----- -0.679 1.055 0.269 RESID 820 (T): -1.829 -0.026 ----- 0.298 1.452 -0.330 RESID 821 (A): 2.407 0.252 ----- -1.788 0.594 0.575 RESID 822 (D): 5.406 -0.189 ----- 0.444 -0.192 0.124 RESID 823 (T): -0.693 -0.324 ----- 1.656 -0.507 0.434 RESID 824 (D): 3.135 -0.147 ----- 1.277 -2.486 0.043 RESID 825 (T): 5.796 -0.312 ----- 1.941 -2.032 0.210 RESID 826 (A): 0.226 0.086 ----- -0.899 -0.274 -0.167 RESID 827 (D): -0.515 0.156 ----- -0.779 0.174 -0.092 RESID 828 (Q): 2.149 0.053 ----- -0.590 0.466 0.361 RESID 829 (V): -0.330 0.084 ----- -0.705 -0.137 0.372 RESID 830 (M): -0.844 -0.334 ----- -0.662 -0.462 0.197 RESID 831 (A): -0.041 0.038 ----- -0.524 0.052 -0.352 RESID 832 (S): -0.607 0.047 ----- -0.782 -0.279 0.066 RESID 833 (F): 1.004 0.114 ----- -0.915 0.326 0.343 RESID 834 (K): -0.561 -0.426 ----- 0.570 -0.042 0.293 RESID 835 (I): 1.293 -0.051 ----- -0.428 -0.551 -0.128 RESID 836 (L): 3.962 -0.434 ----- 0.118 0.255 0.277 RESID 837 (A): -1.351 -0.574 ----- 1.909 1.025 -0.419 RESID 838 (G): -1.673 ----- ----- -0.043 ----- -0.660 RESID 839 (D): 2.782 -0.162 ----- -0.272 -0.713 0.296 RESID 840 (K): 0.204 -0.388 ----- 1.273 -1.295 -0.241 RESID 841 (N): -0.746 -0.268 ----- 0.759 -0.078 -0.235 RESID 842 (Y): -1.710 0.117 ----- -1.753 1.146 -0.625 RESID 843 (I): -3.781 0.467 ----- 1.067 0.700 -0.466 RESID 844 (T): 0.415 0.116 ----- 0.868 0.165 0.926 RESID 845 (M): 0.022 -0.180 ----- 0.019 0.860 -0.057 RESID 846 (D): -2.802 -0.040 ----- 0.094 -0.131 -0.027 RESID 847 (E): 1.245 -0.158 ----- 0.816 -0.073 0.150 RESID 848 (L): 0.377 -0.379 ----- 0.630 1.032 -0.428 RESID 849 (R): -4.709 -0.149 ----- 0.085 0.054 0.278 RESID 850 (R): -0.238 0.030 ----- -0.225 1.375 -0.062 RESID 851 (E): -2.894 0.111 ----- -1.244 0.629 -0.113 RESID 852 (L): 1.422 0.004 ----- -0.119 0.093 0.335 RESID 854 (P): ----- -0.299 ----- 3.710 -0.038 ----- RESID 855 (D): -3.916 0.004 ----- 0.651 -1.014 0.108 RESID 856 (Q): 2.835 0.419 ----- -0.582 1.686 -0.762 RESID 857 (A): 0.709 -0.199 ----- 0.215 -0.222 0.744 RESID 858 (E): -4.871 -0.055 ----- -0.662 -0.707 0.347 RESID 859 (Y): 1.570 -0.174 ----- -0.003 1.136 -1.314 RESID 860 (C): -3.983 0.098 ----- 0.306 -0.003 0.221 RESID 861 (I): -0.937 -0.206 ----- -0.018 1.007 -0.006 RESID 862 (A): -3.053 0.110 ----- -0.494 0.624 -0.748 RESID 863 (R): 2.667 0.305 ----- 0.652 -0.477 -0.265 RESID 864 (M): -2.641 0.535 ----- -1.500 3.742 -0.640 RESID 865 (A): -3.510 -0.837 ----- -0.813 0.222 -0.069 RESID 866 (P): ----- 0.016 ----- 0.356 -0.483 ----- RESID 867 (Y): -1.076 -0.464 ----- -0.775 2.245 -0.225 RESID 869 (G): -3.930 ----- ----- 1.940 ----- -1.111 RESID 870 (P): ----- -0.017 ----- 0.313 -0.468 ----- RESID 871 (D): -3.232 -0.270 ----- -1.043 -2.311 1.185 RESID 872 (S): -4.065 -0.844 ----- -0.170 -0.751 -0.177 RESID 873 (V): -2.586 0.088 ----- -0.303 0.315 -1.379 RESID 874 (P): ----- -0.027 ----- -0.583 -0.222 ----- RESID 875 (G): 7.008 ----- ----- 1.377 ----- 0.547 RESID 876 (A): -4.214 -0.967 ----- 1.933 0.073 -0.116 RESID 877 (L): 2.052 -0.234 ----- 0.383 -1.778 0.214 RESID 878 (D): -3.314 -0.113 ----- -0.712 -0.926 0.344 RESID 879 (Y): 1.358 0.375 ----- -0.138 -0.611 -0.571 RESID 880 (M): 1.862 0.895 ----- -0.482 1.190 0.254 RESID 881 (S): 0.666 0.175 ----- -1.234 0.946 -0.123 RESID 882 (F): -1.650 0.036 ----- -0.543 1.654 -0.509 RESID 883 (S): 5.871 0.393 ----- -3.326 1.673 -0.646 RESID 884 (T): -2.013 -0.385 ----- 1.575 -1.314 0.142 RESID 885 (A): 1.684 -0.513 ----- 0.217 -1.982 0.201 RESID 886 (L): 0.428 -1.612 ----- 1.651 -3.322 -0.166 RESID 887 (Y): 5.586 -0.681 ----- 1.543 -1.057 0.430 RESID 888 (G): 2.249 ----- ----- -0.844 ----- -0.224 RESID 889 (E): 0.470 -0.360 ----- 1.153 1.355 -0.341 RESID 890 (S): 1.044 0.103 ----- -2.402 0.584 0.105 RESID 891 (D): 4.307 -0.044 ----- 1.113 0.859 0.274 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 140 Average Difference: -0.312 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 157 Average Difference: 0.049 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 147 Average Difference: -0.079 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 137 Average Difference: 0.065 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 140 Average Difference: -0.131 +/- 0.558 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 123.578 -1.493 RESID 743 (I): HA 4.356 4.356 4.123 0.233 RESID 743 (I): CA 60.624 60.624 62.090 -1.466 RESID 743 (I): CB 39.023 39.023 38.154 0.869 RESID 743 (I): H 8.122 8.122 7.917 0.205 RESID 744 (S): N 123.378 123.378 123.079 0.299 RESID 744 (S): HA 4.472 4.472 4.676 -0.204 RESID 744 (S): CA 57.581 57.581 57.245 0.336 RESID 744 (S): CB 65.276 65.276 65.028 0.248 RESID 744 (S): H 8.844 8.844 8.339 0.505 RESID 745 (Q): N 121.612 121.612 121.336 0.276 RESID 745 (Q): HA 3.978 3.978 4.072 -0.094 RESID 745 (Q): CA 58.887 58.887 59.497 -0.610 RESID 745 (Q): CB 28.526 28.526 28.588 -0.062 RESID 745 (Q): H 9.035 9.035 8.939 0.096 RESID 746 (E): N 118.618 118.618 116.361 2.257 RESID 746 (E): HA 4.034 4.034 4.140 -0.106 RESID 746 (E): CA 60.297 60.297 58.858 1.439 RESID 746 (E): CB 28.944 28.944 28.759 0.185 RESID 746 (E): H 8.718 8.718 8.831 -0.113 RESID 747 (Q): N 120.436 120.436 119.916 0.520 RESID 747 (Q): HA 3.824 3.824 4.328 -0.504 RESID 747 (Q): CA 58.504 58.504 58.737 -0.233 RESID 747 (Q): CB 28.955 28.955 29.260 -0.305 RESID 747 (Q): H 7.821 7.821 7.485 0.336 RESID 748 (M): N 119.174 119.174 117.624 1.550 RESID 748 (M): HA 4.228 4.228 4.521 -0.293 RESID 748 (M): CA 58.305 58.305 59.266 -0.961 RESID 748 (M): CB 30.922 30.922 32.221 -1.299 RESID 748 (M): H 8.477 8.477 8.163 0.314 RESID 749 (N): N 117.610 117.610 119.497 -1.887 RESID 749 (N): HA 4.505 4.505 4.455 0.050 RESID 749 (N): CA 55.962 55.962 56.805 -0.843 RESID 749 (N): CB 37.905 37.905 38.426 -0.521 RESID 749 (N): H 8.302 8.302 7.976 0.326 RESID 750 (E): N 122.737 122.737 120.289 2.448 RESID 750 (E): HA 4.246 4.246 4.088 0.158 RESID 750 (E): CA 59.525 59.525 58.700 0.825 RESID 750 (E): CB 29.409 29.409 29.048 0.361 RESID 750 (E): H 7.789 7.789 7.887 -0.098 RESID 751 (F): N 120.358 120.358 121.659 -1.301 RESID 751 (F): HA 4.978 4.978 4.317 0.661 RESID 751 (F): CA 58.643 58.643 62.385 -3.742 RESID 751 (F): CB 37.478 37.478 38.851 -1.373 RESID 751 (F): H 8.772 8.772 8.500 0.272 RESID 752 (R): N 120.173 120.173 119.479 0.694 RESID 752 (R): HA 4.147 4.147 4.329 -0.182 RESID 752 (R): CA 56.801 56.801 59.939 -3.138 RESID 752 (R): CB 30.362 30.362 30.143 0.219 RESID 752 (R): H 8.990 8.990 8.649 0.341 RESID 753 (A): N 120.965 120.965 121.971 -1.006 RESID 753 (A): HA 4.255 4.255 4.198 0.057 RESID 753 (A): CA 55.425 55.425 55.228 0.197 RESID 753 (A): CB 18.012 18.012 18.203 -0.192 RESID 753 (A): H 8.136 8.136 8.525 -0.389 RESID 754 (S): N 115.350 115.350 115.881 -0.531 RESID 754 (S): HA 4.451 4.451 4.292 0.159 RESID 754 (S): CA 63.045 63.045 62.815 0.230 RESID 754 (S): CB 63.111 63.111 63.246 -0.135 RESID 754 (S): H 8.366 8.366 8.457 -0.091 RESID 755 (F): N 121.902 121.902 122.823 -0.921 RESID 755 (F): HA 3.986 3.986 4.352 -0.366 RESID 755 (F): CA 62.353 62.353 60.287 2.066 RESID 755 (F): CB 40.165 40.165 39.214 0.951 RESID 755 (F): H 8.498 8.498 8.278 0.220 RESID 756 (N): N 114.071 114.071 118.176 -4.105 RESID 756 (N): HA 4.530 4.530 3.761 0.769 RESID 756 (N): CA 55.804 55.804 55.499 0.305 RESID 756 (N): CB 37.933 37.933 38.592 -0.659 RESID 756 (N): H 8.722 8.722 8.238 0.484 RESID 757 (H): N 119.524 119.524 119.401 0.123 RESID 757 (H): HA 4.122 4.122 4.316 -0.194 RESID 757 (H): CA 59.470 59.470 59.361 0.110 RESID 757 (H): CB 30.047 30.047 30.113 -0.066 RESID 757 (H): H 8.027 8.027 8.219 -0.192 RESID 758 (F): N 113.439 113.439 116.084 -2.645 RESID 758 (F): HA 4.107 4.107 4.445 -0.338 RESID 758 (F): CA 60.068 60.068 59.893 0.175 RESID 758 (F): CB 39.988 39.988 39.736 0.252 RESID 758 (F): H 7.322 7.322 7.981 -0.659 RESID 759 (D): N 121.632 121.632 119.747 1.885 RESID 759 (D): HA 4.616 4.616 4.732 -0.116 RESID 759 (D): CA 52.608 52.608 52.451 0.157 RESID 759 (D): CB 38.681 38.681 38.953 -0.272 RESID 759 (D): H 7.439 7.439 8.460 -1.021 RESID 760 (R): N 123.429 123.429 122.008 1.421 RESID 760 (R): HA 3.825 3.825 3.793 0.032 RESID 760 (R): CA 58.631 58.631 57.337 1.294 RESID 760 (R): CB 30.073 30.073 30.045 0.028 RESID 760 (R): H 7.797 7.797 7.824 -0.027 RESID 761 (D): N 115.027 115.027 117.480 -2.453 RESID 761 (D): HA 4.481 4.481 4.553 -0.072 RESID 761 (D): CA 52.478 52.478 53.729 -1.251 RESID 761 (D): CB 39.500 39.500 41.265 -1.765 RESID 761 (D): H 8.470 8.470 7.640 0.830 RESID 762 (H): N 117.442 117.442 116.359 1.083 RESID 762 (H): HA 4.237 4.237 4.406 -0.169 RESID 762 (H): CA 56.493 56.493 56.799 -0.306 RESID 762 (H): CB 26.581 26.581 26.972 -0.391 RESID 762 (H): H 7.716 7.716 7.670 0.046 RESID 763 (S): N 117.624 117.624 115.602 2.022 RESID 763 (S): HA 4.441 4.441 4.358 0.083 RESID 763 (S): CA 59.706 59.706 59.720 -0.014 RESID 763 (S): CB 65.228 65.228 64.481 0.747 RESID 763 (S): H 9.708 9.708 8.316 1.392 RESID 764 (G): N 117.320 117.320 108.889 8.431 RESID 764 (G): CA 45.759 45.759 45.525 0.234 RESID 764 (G): H 11.185 11.185 9.380 1.805 RESID 765 (T): N 110.392 110.392 111.596 -1.204 RESID 765 (T): HA 5.197 5.197 5.151 0.046 RESID 765 (T): CA 59.125 59.125 60.736 -1.611 RESID 765 (T): CB 73.022 73.022 72.040 0.982 RESID 765 (T): H 7.972 7.972 7.642 0.330 RESID 766 (L): N 117.658 117.658 119.492 -1.834 RESID 766 (L): HA 4.824 4.824 4.757 0.067 RESID 766 (L): CA 52.752 52.752 52.985 -0.233 RESID 766 (L): CB 45.213 45.213 46.641 -1.428 RESID 766 (L): H 8.589 8.589 8.481 0.108 RESID 767 (G): N 108.644 108.644 107.259 1.385 RESID 767 (G): CA 43.936 43.936 43.650 0.286 RESID 767 (G): H 8.601 8.601 8.555 0.046 RESID 768 (P): HA 4.281 4.281 4.401 -0.120 RESID 768 (P): CA 66.873 66.873 65.511 1.362 RESID 768 (P): CB 32.191 32.191 32.196 -0.004 RESID 769 (E): N 115.170 115.170 119.736 -4.566 RESID 769 (E): HA 3.932 3.932 3.848 0.084 RESID 769 (E): CA 59.773 59.773 60.028 -0.255 RESID 769 (E): CB 28.828 28.828 29.062 -0.234 RESID 769 (E): H 8.649 8.649 8.913 -0.264 RESID 770 (E): N 121.294 121.294 120.672 0.622 RESID 770 (E): HA 4.113 4.113 4.209 -0.096 RESID 770 (E): CA 59.618 59.618 59.354 0.264 RESID 770 (E): CB 30.303 30.303 29.148 1.155 RESID 770 (E): H 7.846 7.846 8.140 -0.294 RESID 771 (F): N 119.292 119.292 119.084 0.208 RESID 771 (F): HA 4.242 4.242 4.086 0.156 RESID 771 (F): CA 59.104 59.104 60.014 -0.910 RESID 771 (F): CB 38.726 38.726 38.752 -0.026 RESID 771 (F): H 8.876 8.876 8.454 0.422 RESID 772 (K): N 120.139 120.139 120.280 -0.141 RESID 772 (K): HA 3.176 3.176 3.913 -0.737 RESID 772 (K): CA 60.485 60.485 59.623 0.862 RESID 772 (K): CB 31.684 31.684 32.293 -0.609 RESID 772 (K): H 8.404 8.404 7.886 0.518 RESID 773 (A): N 118.856 118.856 121.322 -2.466 RESID 773 (A): HA 3.792 3.792 4.154 -0.362 RESID 773 (A): CA 54.967 54.967 54.381 0.586 RESID 773 (A): CB 17.946 17.946 18.377 -0.431 RESID 773 (A): H 7.180 7.180 8.006 -0.826 RESID 774 (C): N 121.600 121.600 117.806 3.794 RESID 774 (C): HA 3.186 3.186 2.934 0.252 RESID 774 (C): CA 61.579 61.579 61.380 0.199 RESID 774 (C): CB 26.030 26.030 26.777 -0.747 RESID 774 (C): H 7.731 7.731 7.583 0.148 RESID 775 (L): N 120.029 120.029 120.333 -0.304 RESID 775 (L): HA 3.839 3.839 3.534 0.305 RESID 775 (L): CA 58.349 58.349 57.492 0.857 RESID 775 (L): CB 40.528 40.528 41.303 -0.775 RESID 775 (L): H 8.353 8.353 7.211 1.142 RESID 776 (I): N 121.900 121.900 119.030 2.870 RESID 776 (I): HA 4.229 4.229 4.090 0.139 RESID 776 (I): CA 65.523 65.523 64.330 1.193 RESID 776 (I): CB 38.261 38.261 37.600 0.661 RESID 776 (I): H 8.405 8.405 7.396 1.009 RESID 777 (S): N 119.490 119.490 114.496 4.994 RESID 777 (S): HA 4.435 4.435 4.254 0.181 RESID 777 (S): CA 61.843 61.843 61.226 0.617 RESID 777 (S): CB 62.953 62.953 63.012 -0.059 RESID 777 (S): H 8.144 8.144 7.488 0.656 RESID 778 (L): N 122.142 122.142 119.043 3.099 RESID 778 (L): HA 4.642 4.642 4.431 0.211 RESID 778 (L): CA 55.077 55.077 55.340 -0.264 RESID 778 (L): CB 42.620 42.620 42.805 -0.185 RESID 778 (L): H 7.644 7.644 7.806 -0.162 RESID 779 (G): N 106.613 106.613 105.705 0.908 RESID 779 (G): CA 45.150 45.150 44.524 0.626 RESID 779 (G): H 7.982 7.982 7.546 0.436 RESID 780 (Y): N 121.620 121.620 120.137 1.483 RESID 780 (Y): HA 4.165 4.165 4.594 -0.429 RESID 780 (Y): CA 59.373 59.373 56.782 2.591 RESID 780 (Y): CB 38.394 38.394 40.008 -1.614 RESID 780 (Y): H 8.174 8.174 7.736 0.438 RESID 781 (D): N 124.225 124.225 121.370 2.855 RESID 781 (D): HA 4.689 4.689 4.666 0.023 RESID 781 (D): CA 53.565 53.565 53.674 -0.109 RESID 781 (D): CB 40.115 40.115 40.020 0.095 RESID 781 (D): H 8.650 8.650 8.848 -0.198 RESID 782 (I): N 123.492 123.492 121.784 1.708 RESID 782 (I): HA 4.249 4.249 4.205 0.044 RESID 782 (I): CA 59.490 59.490 61.034 -1.544 RESID 782 (I): CB 38.425 38.425 36.925 1.500 RESID 782 (I): H 7.300 7.300 7.889 -0.589 RESID 783 (G): N 113.404 113.404 114.822 -1.418 RESID 783 (G): CA 44.630 44.630 45.394 -0.764 RESID 783 (G): H 8.345 8.345 8.200 0.145 RESID 784 (N): N 119.115 119.115 118.319 0.796 RESID 784 (N): HA 4.928 4.928 4.323 0.605 RESID 784 (N): CA 52.055 52.055 53.888 -1.833 RESID 784 (N): CB 37.467 37.467 38.170 -0.703 RESID 784 (N): H 8.476 8.476 8.534 -0.058 RESID 785 (D): N 119.675 119.675 116.519 3.156 RESID 785 (D): HA 4.820 4.820 4.914 -0.094 RESID 785 (D): CA 52.365 52.365 52.123 0.242 RESID 785 (D): CB 39.736 39.736 41.848 -2.112 RESID 785 (D): H 8.081 8.081 8.069 0.012 RESID 786 (P): HA 4.306 4.306 4.421 -0.115 RESID 786 (P): CA 66.213 66.213 64.786 1.427 RESID 786 (P): CB 31.980 31.980 32.254 -0.274 RESID 787 (Q): N 118.154 118.154 117.724 0.430 RESID 787 (Q): HA 4.178 4.178 4.322 -0.144 RESID 787 (Q): CA 59.433 59.433 57.905 1.528 RESID 787 (Q): CB 27.668 27.668 28.192 -0.524 RESID 787 (Q): H 8.413 8.413 8.440 -0.027 RESID 788 (G): N 113.343 113.343 108.740 4.603 RESID 788 (G): CA 47.451 47.451 46.904 0.547 RESID 788 (G): H 8.644 8.644 8.978 -0.334 RESID 789 (E): N 121.232 121.232 121.815 -0.583 RESID 789 (E): HA 4.161 4.161 4.115 0.046 RESID 789 (E): CA 59.433 59.433 59.752 -0.319 RESID 789 (E): CB 29.641 29.641 29.456 0.186 RESID 789 (E): H 8.539 8.539 8.019 0.520 RESID 790 (A): N 122.805 122.805 120.596 2.209 RESID 790 (A): HA 4.273 4.273 4.147 0.126 RESID 790 (A): CA 54.948 54.948 55.130 -0.182 RESID 790 (A): CB 17.901 17.901 18.464 -0.563 RESID 790 (A): H 8.035 8.035 7.631 0.404 RESID 791 (E): N 122.504 122.504 117.230 5.274 RESID 791 (E): HA 4.749 4.749 4.230 0.519 RESID 791 (E): CA 58.467 58.467 57.439 1.028 RESID 791 (E): CB 28.579 28.579 29.805 -1.226 RESID 791 (E): H 8.309 8.309 7.727 0.582 RESID 792 (F): N 119.966 119.966 122.219 -2.253 RESID 792 (F): HA 4.198 4.198 4.212 -0.014 RESID 792 (F): CA 61.619 61.619 60.798 0.821 RESID 792 (F): CB 38.465 38.465 39.167 -0.702 RESID 792 (F): H 8.835 8.835 8.601 0.234 RESID 793 (A): N 119.978 119.978 122.258 -2.280 RESID 793 (A): HA 3.906 3.906 3.602 0.304 RESID 793 (A): CA 55.020 55.020 55.564 -0.544 RESID 793 (A): CB 17.636 17.636 18.122 -0.486 RESID 793 (A): H 8.147 8.147 8.427 -0.280 RESID 794 (R): N 121.286 121.286 115.739 5.547 RESID 794 (R): HA 3.937 3.937 4.082 -0.145 RESID 794 (R): CA 59.636 59.636 58.206 1.430 RESID 794 (R): CB 30.257 30.257 29.924 0.333 RESID 794 (R): H 7.953 7.953 7.281 0.672 RESID 795 (I): N 121.594 121.594 121.242 0.352 RESID 795 (I): HA 3.311 3.311 3.451 -0.140 RESID 795 (I): CA 66.176 66.176 64.945 1.231 RESID 795 (I): CB 38.334 38.334 37.986 0.348 RESID 795 (I): H 8.091 8.091 7.200 0.891 RESID 796 (M): N 118.593 118.593 117.758 0.835 RESID 796 (M): HA 4.266 4.266 3.969 0.297 RESID 796 (M): CA 56.204 56.204 59.135 -2.931 RESID 796 (M): CB 29.453 29.453 31.717 -2.264 RESID 796 (M): H 8.543 8.543 8.257 0.286 RESID 797 (S): N 114.792 114.792 114.690 0.102 RESID 797 (S): HA 4.131 4.131 4.213 -0.082 RESID 797 (S): CA 61.233 61.233 61.677 -0.444 RESID 797 (S): CB 63.017 63.017 62.929 0.088 RESID 797 (S): H 7.740 7.740 7.593 0.147 RESID 798 (I): N 121.041 121.041 119.773 1.268 RESID 798 (I): HA 3.869 3.869 3.970 -0.101 RESID 798 (I): CA 63.939 63.939 63.642 0.297 RESID 798 (I): CB 38.891 38.891 38.973 -0.082 RESID 798 (I): H 7.352 7.352 7.587 -0.235 RESID 799 (V): N 110.418 110.418 112.049 -1.631 RESID 799 (V): HA 4.211 4.211 3.991 0.220 RESID 799 (V): CA 63.184 63.184 63.471 -0.287 RESID 799 (V): CB 32.410 32.410 32.475 -0.065 RESID 799 (V): H 7.806 7.806 7.841 -0.035 RESID 800 (D): N 119.703 119.703 118.844 0.859 RESID 800 (D): HA 5.257 5.257 5.004 0.253 RESID 800 (D): CA 51.735 51.735 51.932 -0.197 RESID 800 (D): CB 41.334 41.334 41.421 -0.087 RESID 800 (D): H 8.124 8.124 7.629 0.495 RESID 801 (P): HA 4.360 4.360 4.556 -0.196 RESID 801 (P): CA 65.035 65.035 64.165 0.870 RESID 801 (P): CB 31.897 31.897 32.391 -0.494 RESID 802 (N): N 115.156 115.156 117.481 -2.325 RESID 802 (N): HA 4.779 4.779 4.656 0.123 RESID 802 (N): CA 53.228 53.228 53.297 -0.069 RESID 802 (N): CB 38.214 38.214 38.422 -0.208 RESID 802 (N): H 8.967 8.967 7.909 1.058 RESID 803 (R): N 117.568 117.568 115.968 1.600 RESID 803 (R): HA 3.849 3.849 4.098 -0.249 RESID 803 (R): CA 56.976 56.976 56.661 0.315 RESID 803 (R): CB 26.440 26.440 27.030 -0.590 RESID 803 (R): H 8.013 8.013 7.818 0.195 RESID 804 (L): N 122.899 122.899 119.939 2.960 RESID 804 (L): HA 4.212 4.212 4.165 0.047 RESID 804 (L): CA 56.161 56.161 55.874 0.286 RESID 804 (L): CB 42.888 42.888 42.355 0.533 RESID 804 (L): H 10.338 10.338 8.798 1.540 RESID 805 (G): N 110.909 110.909 106.438 4.471 RESID 805 (G): CA 45.281 45.281 45.402 -0.121 RESID 805 (G): H 10.955 10.955 9.135 1.820 RESID 806 (V): N 111.683 111.683 113.981 -2.298 RESID 806 (V): HA 4.583 4.583 5.267 -0.684 RESID 806 (V): CA 59.415 59.415 59.417 -0.002 RESID 806 (V): CB 36.303 36.303 35.017 1.286 RESID 806 (V): H 6.806 6.806 7.526 -0.720 RESID 807 (V): N 123.649 123.649 120.399 3.250 RESID 807 (V): HA 4.186 4.186 4.426 -0.240 RESID 807 (V): CA 61.680 61.680 60.448 1.232 RESID 807 (V): CB 32.903 32.903 34.720 -1.817 RESID 807 (V): H 9.156 9.156 8.844 0.312 RESID 808 (T): N 116.404 116.404 119.240 -2.836 RESID 808 (T): HA 4.782 4.782 4.778 0.004 RESID 808 (T): CA 62.526 62.526 59.554 2.972 RESID 808 (T): CB 69.707 69.707 71.070 -1.363 RESID 808 (T): H 7.948 7.948 8.241 -0.293 RESID 809 (F): N 121.514 121.514 123.782 -2.268 RESID 809 (F): HA 3.502 3.502 4.479 -0.977 RESID 809 (F): CA 61.778 61.778 62.515 -0.737 RESID 809 (F): CB 38.435 38.435 38.985 -0.550 RESID 809 (F): H 8.528 8.528 8.209 0.319 RESID 810 (Q): N 116.869 116.869 118.291 -1.422 RESID 810 (Q): HA 3.621 3.621 3.718 -0.097 RESID 810 (Q): CA 58.548 58.548 57.910 0.638 RESID 810 (Q): CB 28.397 28.397 27.976 0.421 RESID 810 (Q): H 8.638 8.638 8.325 0.313 RESID 811 (A): N 121.318 121.318 122.807 -1.489 RESID 811 (A): HA 4.148 4.148 3.994 0.154 RESID 811 (A): CA 55.089 55.089 54.561 0.528 RESID 811 (A): CB 19.240 19.240 18.655 0.585 RESID 811 (A): H 7.795 7.795 7.503 0.292 RESID 812 (F): N 119.498 119.498 116.586 2.912 RESID 812 (F): HA 4.177 4.177 3.829 0.348 RESID 812 (F): CA 60.497 60.497 59.398 1.099 RESID 812 (F): CB 39.026 39.026 38.639 0.387 RESID 812 (F): H 8.093 8.093 7.745 0.348 RESID 813 (I): N 119.554 119.554 118.068 1.486 RESID 813 (I): HA 3.145 3.145 2.637 0.508 RESID 813 (I): CA 62.176 62.176 62.728 -0.552 RESID 813 (I): CB 35.790 35.790 35.395 0.395 RESID 813 (I): H 8.316 8.316 6.584 1.732 RESID 814 (D): N 123.772 123.772 120.825 2.947 RESID 814 (D): HA 4.240 4.240 4.178 0.062 RESID 814 (D): CA 57.903 57.903 57.955 -0.052 RESID 814 (D): CB 40.242 40.242 40.787 -0.545 RESID 814 (D): H 8.434 8.434 7.291 1.143 RESID 815 (F): N 121.079 121.079 115.508 5.571 RESID 815 (F): HA 4.173 4.173 4.365 -0.192 RESID 815 (F): CA 61.125 61.125 58.859 2.266 RESID 815 (F): CB 39.292 39.292 38.113 1.179 RESID 815 (F): H 7.904 7.904 6.972 0.932 RESID 816 (M): N 117.231 117.231 120.860 -3.629 RESID 816 (M): HA 3.864 3.864 4.264 -0.400 RESID 816 (M): CA 55.934 55.934 57.815 -1.881 RESID 816 (M): CB 30.451 30.451 31.335 -0.884 RESID 816 (M): H 8.270 8.270 7.335 0.935 RESID 817 (S): N 114.308 114.308 114.703 -0.395 RESID 817 (S): HA 4.209 4.209 4.081 0.128 RESID 817 (S): CA 60.410 60.410 60.531 -0.121 RESID 817 (S): CB 63.328 63.328 62.987 0.341 RESID 817 (S): H 8.100 8.100 7.732 0.368 RESID 818 (R): N 121.459 121.459 119.882 1.577 RESID 818 (R): HA 4.164 4.164 4.117 0.047 RESID 818 (R): CA 57.468 57.468 59.165 -1.697 RESID 818 (R): CB 30.385 30.385 30.275 0.110 RESID 818 (R): H 7.329 7.329 7.381 -0.052 RESID 819 (E): N 119.944 119.944 118.647 1.297 RESID 819 (E): HA 4.164 4.164 4.322 -0.158 RESID 819 (E): CA 57.468 57.468 58.487 -1.019 RESID 819 (E): CB 30.526 30.526 29.197 1.329 RESID 819 (E): H 8.059 8.059 8.252 -0.193 RESID 820 (T): N 112.658 112.658 112.819 -0.161 RESID 820 (T): HA 4.309 4.309 4.492 -0.183 RESID 820 (T): CA 62.191 62.191 60.291 1.900 RESID 820 (T): CB 69.877 69.877 68.410 1.467 RESID 820 (T): H 7.789 7.789 7.843 -0.054 RESID 821 (A): N 126.145 126.145 125.179 0.966 RESID 821 (A): HA 4.332 4.332 4.183 0.149 RESID 821 (A): CA 52.816 52.816 54.388 -1.572 RESID 821 (A): CB 19.459 19.459 19.314 0.145 RESID 821 (A): H 8.003 8.003 7.366 0.637 RESID 822 (D): N 120.003 120.003 115.708 4.295 RESID 822 (D): HA 4.642 4.642 4.698 -0.056 RESID 822 (D): CA 54.439 54.439 53.297 1.143 RESID 822 (D): CB 40.866 40.866 42.094 -1.228 RESID 822 (D): H 8.330 8.330 8.212 0.118 RESID 823 (T): N 114.181 114.181 111.969 2.212 RESID 823 (T): HA 4.304 4.304 4.466 -0.162 RESID 823 (T): CA 62.284 62.284 61.261 1.023 RESID 823 (T): CB 69.738 69.738 70.645 -0.907 RESID 823 (T): H 8.093 8.093 8.058 0.035 RESID 824 (D): N 123.285 123.285 124.893 -1.608 RESID 824 (D): HA 4.651 4.651 4.690 -0.039 RESID 824 (D): CA 54.595 54.595 54.434 0.161 RESID 824 (D): CB 41.145 41.145 40.699 0.446 RESID 824 (D): H 8.426 8.426 8.756 -0.330 RESID 825 (T): N 114.970 114.970 114.615 0.355 RESID 825 (T): HA 4.313 4.313 4.036 0.277 RESID 825 (T): CA 62.329 62.329 64.632 -2.303 RESID 825 (T): CB 69.541 69.541 68.500 1.041 RESID 825 (T): H 8.157 8.157 7.666 0.491 RESID 826 (A): N 124.991 124.991 121.549 3.442 RESID 826 (A): HA 4.201 4.201 4.407 -0.206 RESID 826 (A): CA 54.473 54.473 52.597 1.876 RESID 826 (A): CB 18.696 18.696 19.390 -0.694 RESID 826 (A): H 8.374 8.374 8.117 0.257 RESID 827 (D): N 117.795 117.795 119.737 -1.942 RESID 827 (D): HA 4.462 4.462 4.380 0.082 RESID 827 (D): CA 56.151 56.151 57.046 -0.895 RESID 827 (D): CB 40.929 40.929 41.303 -0.374 RESID 827 (D): H 8.255 8.255 8.082 0.173 RESID 828 (Q): N 120.646 120.646 118.041 2.605 RESID 828 (Q): HA 4.121 4.121 3.982 0.139 RESID 828 (Q): CA 57.950 57.950 58.493 -0.543 RESID 828 (Q): CB 28.586 28.586 27.517 1.069 RESID 828 (Q): H 8.086 8.086 8.057 0.029 RESID 829 (V): N 120.933 120.933 119.815 1.118 RESID 829 (V): HA 3.551 3.551 3.638 -0.087 RESID 829 (V): CA 65.321 65.321 65.284 0.037 RESID 829 (V): CB 31.750 31.750 31.832 -0.082 RESID 829 (V): H 8.048 8.048 7.512 0.536 RESID 830 (M): N 119.386 119.386 120.900 -1.514 RESID 830 (M): HA 4.030 4.030 4.492 -0.462 RESID 830 (M): CA 58.013 58.013 58.052 -0.039 RESID 830 (M): CB 32.110 32.110 32.248 -0.139 RESID 830 (M): H 8.088 8.088 7.639 0.449 RESID 831 (A): N 121.027 121.027 121.492 -0.465 RESID 831 (A): HA 4.075 4.075 4.003 0.072 RESID 831 (A): CA 54.619 54.619 55.437 -0.818 RESID 831 (A): CB 18.126 18.126 18.037 0.089 RESID 831 (A): H 7.829 7.829 8.512 -0.683 RESID 832 (S): N 114.314 114.314 115.158 -0.844 RESID 832 (S): HA 4.181 4.181 4.102 0.079 RESID 832 (S): CA 61.039 61.039 61.531 -0.492 RESID 832 (S): CB 62.671 62.671 62.559 0.112 RESID 832 (S): H 7.711 7.711 7.849 -0.138 RESID 833 (F): N 121.898 121.898 121.790 0.108 RESID 833 (F): HA 4.230 4.230 4.188 0.042 RESID 833 (F): CA 58.434 58.434 59.719 -1.285 RESID 833 (F): CB 38.249 38.249 37.902 0.347 RESID 833 (F): H 7.717 7.717 7.158 0.559 RESID 834 (K): N 118.752 118.752 119.419 -0.667 RESID 834 (K): HA 3.622 3.622 4.227 -0.605 RESID 834 (K): CA 59.425 59.425 58.858 0.567 RESID 834 (K): CB 32.184 32.184 32.321 -0.137 RESID 834 (K): H 7.844 7.844 7.782 0.062 RESID 835 (I): N 118.528 118.528 117.402 1.126 RESID 835 (I): HA 3.770 3.770 3.871 -0.101 RESID 835 (I): CA 63.719 63.719 63.915 -0.196 RESID 835 (I): CB 37.906 37.906 38.585 -0.679 RESID 835 (I): H 7.311 7.311 7.241 0.070 RESID 836 (L): N 121.176 121.176 117.126 4.050 RESID 836 (L): HA 3.990 3.990 4.370 -0.380 RESID 836 (L): CA 57.166 57.166 56.735 0.431 RESID 836 (L): CB 42.496 42.496 42.252 0.244 RESID 836 (L): H 7.617 7.617 7.306 0.311 RESID 837 (A): N 119.189 119.189 119.834 -0.645 RESID 837 (A): HA 3.924 3.924 4.470 -0.546 RESID 837 (A): CA 53.417 53.417 50.918 2.499 RESID 837 (A): CB 19.392 19.392 18.625 0.767 RESID 837 (A): H 8.092 8.092 8.151 -0.059 RESID 838 (G): N 106.965 106.965 108.845 -1.880 RESID 838 (G): CA 47.029 47.029 47.129 -0.100 RESID 838 (G): H 7.667 7.667 8.239 -0.572 RESID 839 (D): N 122.392 122.392 120.052 2.340 RESID 839 (D): HA 4.517 4.517 4.604 -0.087 RESID 839 (D): CA 54.581 54.581 55.516 -0.935 RESID 839 (D): CB 40.584 40.584 41.011 -0.427 RESID 839 (D): H 8.703 8.703 8.625 0.078 RESID 840 (K): N 117.603 117.603 117.452 0.151 RESID 840 (K): HA 4.332 4.332 4.713 -0.381 RESID 840 (K): CA 55.967 55.967 54.523 1.444 RESID 840 (K): CB 33.751 33.751 35.293 -1.542 RESID 840 (K): H 7.592 7.592 7.934 -0.342 RESID 841 (N): N 116.654 116.654 116.814 -0.160 RESID 841 (N): HA 4.642 4.642 4.872 -0.230 RESID 841 (N): CA 53.696 53.696 53.002 0.695 RESID 841 (N): CB 39.256 39.256 38.867 0.389 RESID 841 (N): H 8.689 8.689 8.959 -0.270 RESID 842 (Y): N 112.231 112.231 113.778 -1.547 RESID 842 (Y): HA 5.013 5.013 4.936 0.077 RESID 842 (Y): CA 55.133 55.133 57.039 -1.906 RESID 842 (Y): CB 40.628 40.628 39.325 1.304 RESID 842 (Y): H 6.638 6.638 7.295 -0.657 RESID 843 (I): N 115.455 115.455 118.939 -3.484 RESID 843 (I): HA 4.800 4.800 4.441 0.359 RESID 843 (I): CA 59.462 59.462 58.819 0.643 RESID 843 (I): CB 43.469 43.469 42.901 0.568 RESID 843 (I): H 8.626 8.626 9.143 -0.517 RESID 844 (T): N 117.140 117.140 116.062 1.078 RESID 844 (T): HA 5.393 5.393 5.288 0.105 RESID 844 (T): CA 60.380 60.380 59.594 0.785 RESID 844 (T): CB 71.475 71.475 71.172 0.303 RESID 844 (T): H 9.329 9.329 8.733 0.596 RESID 845 (M): N 119.879 119.879 119.504 0.375 RESID 845 (M): HA 3.852 3.852 3.977 -0.125 RESID 845 (M): CA 60.389 60.389 60.764 -0.375 RESID 845 (M): CB 33.110 33.110 32.222 0.888 RESID 845 (M): H 8.555 8.555 8.757 -0.202 RESID 846 (D): N 116.360 116.360 117.899 -1.539 RESID 846 (D): HA 4.310 4.310 4.395 -0.085 RESID 846 (D): CA 57.489 57.489 57.172 0.317 RESID 846 (D): CB 40.672 40.672 40.285 0.387 RESID 846 (D): H 8.375 8.375 8.561 -0.186 RESID 847 (E): N 120.575 120.575 118.656 1.919 RESID 847 (E): HA 3.886 3.886 4.133 -0.247 RESID 847 (E): CA 59.754 59.754 58.638 1.116 RESID 847 (E): CB 29.757 29.757 30.031 -0.274 RESID 847 (E): H 7.852 7.852 7.476 0.376 RESID 848 (L): N 118.753 118.753 118.164 0.589 RESID 848 (L): HA 3.860 3.860 4.232 -0.372 RESID 848 (L): CA 58.683 58.683 58.099 0.584 RESID 848 (L): CB 42.524 42.524 41.373 1.151 RESID 848 (L): H 7.834 7.834 7.879 -0.045 RESID 849 (R): N 113.976 113.976 118.260 -4.284 RESID 849 (R): HA 3.960 3.960 4.057 -0.097 RESID 849 (R): CA 58.596 58.596 58.906 -0.310 RESID 849 (R): CB 30.145 30.145 29.940 0.205 RESID 849 (R): H 8.055 8.055 7.784 0.271 RESID 850 (R): N 118.184 118.184 118.361 -0.177 RESID 850 (R): HA 4.231 4.231 4.221 0.010 RESID 850 (R): CA 58.379 58.379 58.547 -0.168 RESID 850 (R): CB 31.113 31.113 29.923 1.190 RESID 850 (R): H 7.739 7.739 7.696 0.043 RESID 851 (E): N 115.550 115.550 119.179 -3.629 RESID 851 (E): HA 4.380 4.380 4.263 0.117 RESID 851 (E): CA 56.994 56.994 58.093 -1.099 RESID 851 (E): CB 31.685 31.685 30.642 1.043 RESID 851 (E): H 7.591 7.591 7.721 -0.130 RESID 852 (L): N 119.170 119.170 119.545 -0.375 RESID 852 (L): HA 4.926 4.926 4.845 0.081 RESID 852 (L): CA 52.291 52.291 52.360 -0.069 RESID 852 (L): CB 42.638 42.638 41.423 1.215 RESID 852 (L): H 7.891 7.891 7.600 0.291 RESID 854 (P): HA 4.305 4.305 4.564 -0.259 RESID 854 (P): CA 66.402 66.402 62.353 4.049 RESID 854 (P): CB 32.324 32.324 32.281 0.043 RESID 855 (D): N 114.853 114.853 118.703 -3.850 RESID 855 (D): HA 4.379 4.379 4.325 0.054 RESID 855 (D): CA 57.058 57.058 57.107 -0.049 RESID 855 (D): CB 39.239 39.239 40.053 -0.814 RESID 855 (D): H 8.796 8.796 8.623 0.173 RESID 856 (Q): N 121.513 121.513 118.514 2.999 RESID 856 (Q): HA 4.240 4.240 3.946 0.294 RESID 856 (Q): CA 58.384 58.384 58.377 0.007 RESID 856 (Q): CB 29.343 29.343 27.843 1.500 RESID 856 (Q): H 7.471 7.471 8.378 -0.907 RESID 857 (A): N 122.821 122.821 121.811 1.010 RESID 857 (A): HA 3.830 3.830 4.036 -0.206 RESID 857 (A): CA 56.405 56.405 55.743 0.662 RESID 857 (A): CB 17.984 17.984 18.189 -0.205 RESID 857 (A): H 8.889 8.889 8.260 0.629 RESID 858 (E): N 114.091 114.091 119.314 -5.223 RESID 858 (E): HA 4.056 4.056 4.084 -0.028 RESID 858 (E): CA 58.781 58.781 59.490 -0.709 RESID 858 (E): CB 28.667 28.667 29.541 -0.874 RESID 858 (E): H 8.143 8.143 7.816 0.327 RESID 859 (Y): N 120.670 120.670 118.703 1.967 RESID 859 (Y): HA 4.127 4.127 4.288 -0.161 RESID 859 (Y): CA 61.148 61.148 61.199 -0.051 RESID 859 (Y): CB 38.738 38.738 37.835 0.903 RESID 859 (Y): H 7.708 7.708 8.565 -0.857 RESID 860 (C): N 115.848 115.848 118.617 -2.769 RESID 860 (C): HA 4.188 4.188 4.092 0.096 RESID 860 (C): CA 64.438 64.438 63.666 0.773 RESID 860 (C): CB 27.465 27.465 27.635 -0.170 RESID 860 (C): H 8.119 8.119 7.957 0.162 RESID 861 (I): N 120.124 120.124 120.931 -0.807 RESID 861 (I): HA 3.364 3.364 3.550 -0.186 RESID 861 (I): CA 65.732 65.732 65.697 0.035 RESID 861 (I): CB 38.722 38.722 37.771 0.951 RESID 861 (I): H 8.451 8.451 8.224 0.227 RESID 862 (A): N 116.691 116.691 119.519 -2.828 RESID 862 (A): HA 4.250 4.250 4.104 0.146 RESID 862 (A): CA 53.428 53.428 53.916 -0.487 RESID 862 (A): CB 19.075 19.075 18.355 0.721 RESID 862 (A): H 7.304 7.304 8.018 -0.714 RESID 863 (R): N 117.259 117.259 116.695 0.564 RESID 863 (R): HA 4.292 4.292 4.250 0.042 RESID 863 (R): CA 56.439 56.439 56.004 0.435 RESID 863 (R): CB 31.458 31.458 31.507 -0.049 RESID 863 (R): H 7.357 7.357 7.427 -0.070 RESID 864 (M): N 117.570 117.570 118.662 -1.092 RESID 864 (M): HA 4.598 4.598 4.039 0.559 RESID 864 (M): CA 55.180 55.180 56.714 -1.534 RESID 864 (M): CB 37.428 37.428 33.832 3.596 RESID 864 (M): H 7.147 7.147 7.795 -0.648 RESID 865 (A): N 124.616 124.616 124.450 0.166 RESID 865 (A): HA 3.933 3.933 4.964 -1.031 RESID 865 (A): CA 49.280 49.280 49.535 -0.255 RESID 865 (A): CB 18.649 18.649 18.695 -0.046 RESID 865 (A): H 8.548 8.548 8.372 0.176 RESID 866 (P): HA 4.519 4.519 4.524 -0.005 RESID 866 (P): CA 62.821 62.821 62.483 0.338 RESID 866 (P): CB 31.991 31.991 32.519 -0.528 RESID 867 (Y): N 122.454 122.454 123.250 -0.796 RESID 867 (Y): HA 4.155 4.155 4.637 -0.482 RESID 867 (Y): CA 56.951 56.951 58.164 -1.213 RESID 867 (Y): CB 43.347 43.347 40.974 2.373 RESID 867 (Y): H 8.127 8.127 8.226 -0.099 RESID 869 (G): N 105.881 105.881 111.704 -5.823 RESID 869 (G): CA 45.090 45.090 44.807 0.283 RESID 869 (G): H 5.440 5.440 7.851 -2.411 RESID 870 (P): HA 4.361 4.361 4.426 -0.065 RESID 870 (P): CA 64.841 64.841 64.537 0.304 RESID 870 (P): CB 31.630 31.630 32.059 -0.429 RESID 871 (D): N 116.217 116.217 119.462 -3.245 RESID 871 (D): HA 4.636 4.636 4.803 -0.167 RESID 871 (D): CA 52.950 52.950 53.700 -0.750 RESID 871 (D): CB 39.150 39.150 40.956 -1.806 RESID 871 (D): H 9.263 9.263 8.274 0.989 RESID 872 (S): N 112.352 112.352 116.402 -4.050 RESID 872 (S): HA 3.530 3.530 4.319 -0.789 RESID 872 (S): CA 59.184 59.184 59.205 -0.021 RESID 872 (S): CB 63.286 63.286 64.576 -1.290 RESID 872 (S): H 7.487 7.487 7.613 -0.126 RESID 873 (V): N 113.588 113.588 115.162 -1.574 RESID 873 (V): HA 4.753 4.753 4.603 0.150 RESID 873 (V): CA 58.068 58.068 58.223 -0.155 RESID 873 (V): CB 32.917 32.917 33.008 -0.091 RESID 873 (V): H 6.411 6.411 7.771 -1.360 RESID 874 (P): HA 4.330 4.330 4.450 -0.120 RESID 874 (P): CA 64.310 64.310 64.533 -0.223 RESID 874 (P): CB 31.623 31.623 31.871 -0.248 RESID 875 (G): N 112.109 112.109 106.950 5.159 RESID 875 (G): CA 45.492 45.492 44.207 1.285 RESID 875 (G): H 8.798 8.798 8.240 0.558 RESID 876 (A): N 120.267 120.267 124.113 -3.846 RESID 876 (A): HA 4.137 4.137 5.385 -1.248 RESID 876 (A): CA 53.263 53.263 50.768 2.495 RESID 876 (A): CB 20.554 20.554 21.006 -0.452 RESID 876 (A): H 7.762 7.762 7.643 0.119 RESID 877 (L): N 125.696 125.696 122.857 2.839 RESID 877 (L): HA 4.804 4.804 5.026 -0.222 RESID 877 (L): CA 54.292 54.292 53.943 0.349 RESID 877 (L): CB 44.841 44.841 46.697 -1.856 RESID 877 (L): H 9.598 9.598 9.440 0.158 RESID 878 (D): N 119.836 119.836 122.548 -2.712 RESID 878 (D): HA 4.919 4.919 5.052 -0.133 RESID 878 (D): CA 52.130 52.130 53.063 -0.933 RESID 878 (D): CB 40.798 40.798 42.282 -1.484 RESID 878 (D): H 9.028 9.028 8.674 0.354 RESID 879 (Y): N 126.600 126.600 124.302 2.298 RESID 879 (Y): HA 4.618 4.618 4.398 0.220 RESID 879 (Y): CA 59.557 59.557 59.401 0.156 RESID 879 (Y): CB 37.524 37.524 38.356 -0.832 RESID 879 (Y): H 7.454 7.454 8.273 -0.819 RESID 880 (M): N 119.910 119.910 118.904 1.006 RESID 880 (M): HA 4.619 4.619 3.768 0.851 RESID 880 (M): CA 56.205 56.205 58.118 -1.913 RESID 880 (M): CB 32.338 32.338 32.068 0.270 RESID 880 (M): H 7.620 7.620 7.487 0.133 RESID 881 (S): N 114.353 114.353 113.501 0.852 RESID 881 (S): HA 4.501 4.501 4.476 0.025 RESID 881 (S): CA 58.957 58.957 58.816 0.141 RESID 881 (S): CB 64.284 64.284 63.476 0.808 RESID 881 (S): H 7.721 7.721 7.956 -0.235 RESID 882 (F): N 122.746 122.746 124.669 -1.923 RESID 882 (F): HA 4.749 4.749 4.668 0.081 RESID 882 (F): CA 59.451 59.451 60.325 -0.874 RESID 882 (F): CB 40.296 40.296 38.774 1.522 RESID 882 (F): H 7.386 7.386 7.888 -0.502 RESID 883 (S): N 120.214 120.214 114.379 5.835 RESID 883 (S): HA 4.338 4.338 3.952 0.386 RESID 883 (S): CA 57.455 57.455 61.181 -3.726 RESID 883 (S): CB 64.684 64.684 62.858 1.826 RESID 883 (S): H 7.464 7.464 8.562 -1.098 RESID 884 (T): N 110.671 110.671 112.185 -1.514 RESID 884 (T): HA 4.008 4.008 4.334 -0.326 RESID 884 (T): CA 63.367 63.367 61.278 2.089 RESID 884 (T): CB 69.088 69.088 69.546 -0.458 RESID 884 (T): H 7.993 7.993 7.590 0.403 RESID 885 (A): N 125.453 125.453 124.117 1.336 RESID 885 (A): HA 4.270 4.270 4.717 -0.447 RESID 885 (A): CA 52.160 52.160 52.027 0.133 RESID 885 (A): CB 19.310 19.310 21.081 -1.771 RESID 885 (A): H 7.905 7.905 7.387 0.518 RESID 886 (L): N 120.791 120.791 120.147 0.644 RESID 886 (L): HA 4.047 4.047 5.603 -1.556 RESID 886 (L): CA 55.496 55.496 54.501 0.995 RESID 886 (L): CB 42.339 42.339 45.930 -3.591 RESID 886 (L): H 8.087 8.087 8.246 -0.159 RESID 887 (Y): N 121.620 121.620 114.976 6.644 RESID 887 (Y): HA 4.403 4.403 4.957 -0.554 RESID 887 (Y): CA 58.794 58.794 57.011 1.783 RESID 887 (Y): CB 38.621 38.621 39.960 -1.339 RESID 887 (Y): H 8.272 8.272 7.979 0.292 RESID 888 (G): N 112.443 112.443 110.377 2.066 RESID 888 (G): CA 45.195 45.195 44.228 0.967 RESID 888 (G): H 8.087 8.087 8.241 -0.154 RESID 889 (E): N 120.272 120.272 120.062 0.210 RESID 889 (E): HA 4.295 4.295 4.268 0.027 RESID 889 (E): CA 56.593 56.593 56.745 -0.152 RESID 889 (E): CB 30.601 30.601 30.358 0.243 RESID 889 (E): H 7.991 7.991 7.801 0.190 RESID 890 (S): N 116.330 116.330 116.933 -0.603 RESID 890 (S): HA 4.452 4.452 4.508 -0.056 RESID 890 (S): CA 58.334 58.334 57.386 0.948 RESID 890 (S): CB 64.174 64.174 64.443 -0.269 RESID 890 (S): H 8.325 8.325 8.106 0.219 RESID 891 (D): N 122.987 122.987 121.496 1.491 RESID 891 (D): HA 4.652 4.652 4.698 -0.046 RESID 891 (D): CA 54.534 54.534 55.372 -0.838 RESID 891 (D): CB 40.981 40.981 41.284 -0.303 RESID 891 (D): H 8.387 8.387 8.464 -0.077 N HA C CA CB H RESID 744 (S): 0.299 -0.204 ----- 0.336 0.248 0.505 RESID 745 (Q): 0.276 -0.094 ----- -0.610 -0.062 0.096 RESID 746 (E): 2.257 -0.106 ----- 1.439 0.185 -0.113 RESID 747 (Q): 0.520 -0.504 ----- -0.233 -0.305 0.336 RESID 748 (M): 1.550 -0.293 ----- -0.961 -1.299 0.314 RESID 749 (N): -1.887 0.050 ----- -0.843 -0.521 0.326 RESID 750 (E): 2.448 0.158 ----- 0.825 0.361 -0.098 RESID 751 (F): -1.301 0.661 ----- -3.742 -1.373 0.272 RESID 752 (R): 0.694 -0.182 ----- -3.138 0.219 0.341 RESID 753 (A): -1.006 0.057 ----- 0.197 -0.192 -0.389 RESID 754 (S): -0.531 0.159 ----- 0.230 -0.135 -0.091 RESID 755 (F): -0.921 -0.366 ----- 2.066 0.951 0.220 RESID 756 (N): -4.105 0.769 ----- 0.305 -0.659 0.484 RESID 757 (H): 0.123 -0.194 ----- 0.110 -0.066 -0.192 RESID 758 (F): -2.645 -0.338 ----- 0.175 0.252 -0.659 RESID 759 (D): 1.885 -0.116 ----- 0.157 -0.272 -1.021 RESID 760 (R): 1.421 0.032 ----- 1.294 0.028 -0.027 RESID 761 (D): -2.453 -0.072 ----- -1.251 -1.765 0.830 RESID 762 (H): 1.083 -0.169 ----- -0.306 -0.391 0.046 RESID 763 (S): 2.022 0.083 ----- -0.014 0.747 1.392 RESID 764 (G): 8.431 ----- ----- 0.234 ----- 1.805 RESID 765 (T): -1.204 0.046 ----- -1.611 0.982 0.330 RESID 766 (L): -1.834 0.067 ----- -0.233 -1.428 0.108 RESID 767 (G): 1.385 ----- ----- 0.286 ----- 0.046 RESID 768 (P): ----- -0.120 ----- 1.362 -0.004 ----- RESID 769 (E): -4.566 0.084 ----- -0.255 -0.234 -0.264 RESID 770 (E): 0.622 -0.096 ----- 0.264 1.155 -0.294 RESID 771 (F): 0.208 0.156 ----- -0.910 -0.026 0.422 RESID 772 (K): -0.141 -0.737 ----- 0.862 -0.609 0.518 RESID 773 (A): -2.466 -0.362 ----- 0.586 -0.431 -0.826 RESID 774 (C): 3.794 0.252 ----- 0.199 -0.747 0.148 RESID 775 (L): -0.304 0.305 ----- 0.857 -0.775 1.142 RESID 776 (I): 2.870 0.139 ----- 1.193 0.661 1.009 RESID 777 (S): 4.994 0.181 ----- 0.617 -0.059 0.656 RESID 778 (L): 3.099 0.211 ----- -0.264 -0.185 -0.162 RESID 779 (G): 0.908 ----- ----- 0.626 ----- 0.436 RESID 780 (Y): 1.483 -0.429 ----- 2.591 -1.614 0.438 RESID 781 (D): 2.855 0.023 ----- -0.109 0.095 -0.198 RESID 782 (I): 1.708 0.044 ----- -1.544 1.500 -0.589 RESID 783 (G): -1.418 ----- ----- -0.764 ----- 0.145 RESID 784 (N): 0.796 0.605 ----- -1.833 -0.703 -0.058 RESID 785 (D): 3.156 -0.094 ----- 0.242 -2.112 0.012 RESID 786 (P): ----- -0.115 ----- 1.427 -0.274 ----- RESID 787 (Q): 0.430 -0.144 ----- 1.528 -0.524 -0.027 RESID 788 (G): 4.603 ----- ----- 0.547 ----- -0.334 RESID 789 (E): -0.583 0.046 ----- -0.319 0.186 0.520 RESID 790 (A): 2.209 0.126 ----- -0.182 -0.563 0.404 RESID 791 (E): 5.274 0.519 ----- 1.028 -1.226 0.582 RESID 792 (F): -2.253 -0.014 ----- 0.821 -0.702 0.234 RESID 793 (A): -2.280 0.304 ----- -0.544 -0.486 -0.280 RESID 794 (R): 5.547 -0.145 ----- 1.430 0.333 0.672 RESID 795 (I): 0.352 -0.140 ----- 1.231 0.348 0.891 RESID 796 (M): 0.835 0.297 ----- -2.931 -2.264 0.286 RESID 797 (S): 0.102 -0.082 ----- -0.444 0.088 0.147 RESID 798 (I): 1.268 -0.101 ----- 0.297 -0.082 -0.235 RESID 799 (V): -1.631 0.220 ----- -0.287 -0.065 -0.035 RESID 800 (D): 0.859 0.253 ----- -0.197 -0.087 0.495 RESID 801 (P): ----- -0.196 ----- 0.870 -0.494 ----- RESID 802 (N): -2.325 0.123 ----- -0.069 -0.208 1.058 RESID 803 (R): 1.600 -0.249 ----- 0.315 -0.590 0.195 RESID 804 (L): 2.960 0.047 ----- 0.286 0.533 1.540 RESID 805 (G): 4.471 ----- ----- -0.121 ----- 1.820 RESID 806 (V): -2.298 -0.684 ----- -0.002 1.286 -0.720 RESID 807 (V): 3.250 -0.240 ----- 1.232 -1.817 0.312 RESID 808 (T): -2.836 0.004 ----- 2.972 -1.363 -0.293 RESID 809 (F): -2.268 -0.977 ----- -0.737 -0.550 0.319 RESID 810 (Q): -1.422 -0.097 ----- 0.638 0.421 0.313 RESID 811 (A): -1.489 0.154 ----- 0.528 0.585 0.292 RESID 812 (F): 2.912 0.348 ----- 1.099 0.387 0.348 RESID 813 (I): 1.486 0.508 ----- -0.552 0.395 1.732 RESID 814 (D): 2.947 0.062 ----- -0.052 -0.545 1.143 RESID 815 (F): 5.571 -0.192 ----- 2.266 1.179 0.932 RESID 816 (M): -3.629 -0.400 ----- -1.881 -0.884 0.935 RESID 817 (S): -0.395 0.128 ----- -0.121 0.341 0.368 RESID 818 (R): 1.577 0.047 ----- -1.697 0.110 -0.052 RESID 819 (E): 1.297 -0.158 ----- -1.019 1.329 -0.193 RESID 820 (T): -0.161 -0.183 ----- 1.900 1.467 -0.054 RESID 821 (A): 0.966 0.149 ----- -1.572 0.145 0.637 RESID 822 (D): 4.295 -0.056 ----- 1.143 -1.228 0.118 RESID 823 (T): 2.212 -0.162 ----- 1.023 -0.907 0.035 RESID 824 (D): -1.608 -0.039 ----- 0.161 0.446 -0.330 RESID 825 (T): 0.355 0.277 ----- -2.303 1.041 0.491 RESID 826 (A): 3.442 -0.206 ----- 1.876 -0.694 0.257 RESID 827 (D): -1.942 0.082 ----- -0.895 -0.374 0.173 RESID 828 (Q): 2.605 0.139 ----- -0.543 1.069 0.029 RESID 829 (V): 1.118 -0.087 ----- 0.037 -0.082 0.536 RESID 830 (M): -1.514 -0.462 ----- -0.039 -0.139 0.449 RESID 831 (A): -0.465 0.072 ----- -0.818 0.089 -0.683 RESID 832 (S): -0.844 0.079 ----- -0.492 0.112 -0.138 RESID 833 (F): 0.108 0.042 ----- -1.285 0.347 0.559 RESID 834 (K): -0.667 -0.605 ----- 0.567 -0.137 0.062 RESID 835 (I): 1.126 -0.101 ----- -0.196 -0.679 0.070 RESID 836 (L): 4.050 -0.380 ----- 0.431 0.244 0.311 RESID 837 (A): -0.645 -0.546 ----- 2.499 0.767 -0.059 RESID 838 (G): -1.880 ----- ----- -0.100 ----- -0.572 RESID 839 (D): 2.340 -0.087 ----- -0.935 -0.427 0.078 RESID 840 (K): 0.151 -0.381 ----- 1.444 -1.542 -0.342 RESID 841 (N): -0.160 -0.230 ----- 0.695 0.389 -0.270 RESID 842 (Y): -1.547 0.077 ----- -1.906 1.304 -0.657 RESID 843 (I): -3.484 0.359 ----- 0.643 0.568 -0.517 RESID 844 (T): 1.078 0.105 ----- 0.785 0.303 0.596 RESID 845 (M): 0.375 -0.125 ----- -0.375 0.888 -0.202 RESID 846 (D): -1.539 -0.085 ----- 0.317 0.387 -0.186 RESID 847 (E): 1.919 -0.247 ----- 1.116 -0.274 0.376 RESID 848 (L): 0.589 -0.372 ----- 0.584 1.151 -0.045 RESID 849 (R): -4.284 -0.097 ----- -0.310 0.205 0.271 RESID 850 (R): -0.177 0.010 ----- -0.168 1.190 0.043 RESID 851 (E): -3.629 0.117 ----- -1.099 1.043 -0.130 RESID 852 (L): -0.375 0.081 ----- -0.069 1.215 0.291 RESID 854 (P): ----- -0.259 ----- 4.049 0.043 ----- RESID 855 (D): -3.850 0.054 ----- -0.049 -0.814 0.173 RESID 856 (Q): 2.999 0.294 ----- 0.007 1.500 -0.907 RESID 857 (A): 1.010 -0.206 ----- 0.662 -0.205 0.629 RESID 858 (E): -5.223 -0.028 ----- -0.709 -0.874 0.327 RESID 859 (Y): 1.967 -0.161 ----- -0.051 0.903 -0.857 RESID 860 (C): -2.769 0.096 ----- 0.773 -0.170 0.162 RESID 861 (I): -0.807 -0.186 ----- 0.035 0.951 0.227 RESID 862 (A): -2.828 0.146 ----- -0.487 0.721 -0.714 RESID 863 (R): 0.564 0.042 ----- 0.435 -0.049 -0.070 RESID 864 (M): -1.092 0.559 ----- -1.534 3.596 -0.648 RESID 865 (A): 0.166 -1.031 ----- -0.255 -0.046 0.176 RESID 866 (P): ----- -0.005 ----- 0.338 -0.528 ----- RESID 867 (Y): -0.796 -0.482 ----- -1.213 2.373 -0.099 RESID 869 (G): -5.823 ----- ----- 0.283 ----- -2.411 RESID 870 (P): ----- -0.065 ----- 0.304 -0.429 ----- RESID 871 (D): -3.245 -0.167 ----- -0.750 -1.806 0.989 RESID 872 (S): -4.050 -0.789 ----- -0.021 -1.290 -0.126 RESID 873 (V): -1.574 0.150 ----- -0.155 -0.091 -1.360 RESID 874 (P): ----- -0.120 ----- -0.223 -0.248 ----- RESID 875 (G): 5.159 ----- ----- 1.285 ----- 0.558 RESID 876 (A): -3.846 -1.248 ----- 2.495 -0.452 0.119 RESID 877 (L): 2.839 -0.222 ----- 0.349 -1.856 0.158 RESID 878 (D): -2.712 -0.133 ----- -0.933 -1.484 0.354 RESID 879 (Y): 2.298 0.220 ----- 0.156 -0.832 -0.819 RESID 880 (M): 1.006 0.851 ----- -1.913 0.270 0.133 RESID 881 (S): 0.852 0.025 ----- 0.141 0.808 -0.235 RESID 882 (F): -1.923 0.081 ----- -0.874 1.522 -0.502 RESID 883 (S): 5.835 0.386 ----- -3.726 1.826 -1.098 RESID 884 (T): -1.514 -0.326 ----- 2.089 -0.458 0.403 RESID 885 (A): 1.336 -0.447 ----- 0.133 -1.771 0.518 RESID 886 (L): 0.644 -1.556 ----- 0.995 -3.591 -0.159 RESID 887 (Y): 6.644 -0.554 ----- 1.783 -1.339 0.292 RESID 888 (G): 2.066 ----- ----- 0.967 ----- -0.154 RESID 889 (E): 0.210 0.027 ----- -0.152 0.243 0.190 RESID 890 (S): -0.603 -0.056 ----- 0.948 -0.269 0.219 RESID 891 (D): 1.491 -0.046 ----- -0.838 -0.303 -0.077 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 140 Average Difference: -0.321 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 157 Average Difference: 0.050 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 147 Average Difference: -0.073 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 137 Average Difference: 0.067 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 140 Average Difference: -0.125 +/- 0.586 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 122.789 -0.704 RESID 743 (I): HA 4.356 4.356 4.220 0.136 RESID 743 (I): CA 60.624 60.624 61.660 -1.036 RESID 743 (I): CB 39.023 39.023 37.659 1.364 RESID 743 (I): H 8.122 8.122 8.276 -0.154 RESID 744 (S): N 123.378 123.378 122.727 0.651 RESID 744 (S): HA 4.472 4.472 4.640 -0.168 RESID 744 (S): CA 57.581 57.581 57.485 0.096 RESID 744 (S): CB 65.276 65.276 65.126 0.150 RESID 744 (S): H 8.844 8.844 8.407 0.437 RESID 745 (Q): N 121.612 121.612 121.331 0.281 RESID 745 (Q): HA 3.978 3.978 4.191 -0.213 RESID 745 (Q): CA 58.887 58.887 59.487 -0.600 RESID 745 (Q): CB 28.526 28.526 28.687 -0.161 RESID 745 (Q): H 9.035 9.035 8.860 0.175 RESID 746 (E): N 118.618 118.618 116.734 1.884 RESID 746 (E): HA 4.034 4.034 4.138 -0.104 RESID 746 (E): CA 60.297 60.297 58.842 1.455 RESID 746 (E): CB 28.944 28.944 28.749 0.195 RESID 746 (E): H 8.718 8.718 8.818 -0.100 RESID 747 (Q): N 120.436 120.436 119.853 0.583 RESID 747 (Q): HA 3.824 3.824 4.274 -0.451 RESID 747 (Q): CA 58.504 58.504 58.833 -0.329 RESID 747 (Q): CB 28.955 28.955 29.188 -0.233 RESID 747 (Q): H 7.821 7.821 7.410 0.411 RESID 748 (M): N 119.174 119.174 117.658 1.516 RESID 748 (M): HA 4.228 4.228 4.523 -0.295 RESID 748 (M): CA 58.305 58.305 59.278 -0.973 RESID 748 (M): CB 30.922 30.922 32.239 -1.317 RESID 748 (M): H 8.477 8.477 8.153 0.324 RESID 749 (N): N 117.610 117.610 119.683 -2.073 RESID 749 (N): HA 4.505 4.505 4.441 0.064 RESID 749 (N): CA 55.962 55.962 56.856 -0.894 RESID 749 (N): CB 37.905 37.905 38.428 -0.523 RESID 749 (N): H 8.302 8.302 8.035 0.267 RESID 750 (E): N 122.737 122.737 120.230 2.507 RESID 750 (E): HA 4.246 4.246 4.078 0.168 RESID 750 (E): CA 59.525 59.525 58.703 0.822 RESID 750 (E): CB 29.409 29.409 29.046 0.363 RESID 750 (E): H 7.789 7.789 7.900 -0.111 RESID 751 (F): N 120.358 120.358 121.654 -1.296 RESID 751 (F): HA 4.978 4.978 4.289 0.689 RESID 751 (F): CA 58.643 58.643 62.485 -3.842 RESID 751 (F): CB 37.478 37.478 38.934 -1.456 RESID 751 (F): H 8.772 8.772 8.579 0.193 RESID 752 (R): N 120.173 120.173 119.349 0.824 RESID 752 (R): HA 4.147 4.147 4.322 -0.175 RESID 752 (R): CA 56.801 56.801 59.901 -3.100 RESID 752 (R): CB 30.362 30.362 30.141 0.221 RESID 752 (R): H 8.990 8.990 8.665 0.325 RESID 753 (A): N 120.965 120.965 121.894 -0.929 RESID 753 (A): HA 4.255 4.255 4.210 0.045 RESID 753 (A): CA 55.425 55.425 55.125 0.300 RESID 753 (A): CB 18.012 18.012 18.227 -0.215 RESID 753 (A): H 8.136 8.136 8.480 -0.344 RESID 754 (S): N 115.350 115.350 116.048 -0.698 RESID 754 (S): HA 4.451 4.451 4.375 0.076 RESID 754 (S): CA 63.045 63.045 62.726 0.319 RESID 754 (S): CB 63.111 63.111 63.386 -0.275 RESID 754 (S): H 8.366 8.366 8.571 -0.205 RESID 755 (F): N 121.902 121.902 122.882 -0.980 RESID 755 (F): HA 3.986 3.986 4.326 -0.340 RESID 755 (F): CA 62.353 62.353 60.232 2.121 RESID 755 (F): CB 40.165 40.165 39.120 1.045 RESID 755 (F): H 8.498 8.498 8.230 0.268 RESID 756 (N): N 114.071 114.071 117.854 -3.783 RESID 756 (N): HA 4.530 4.530 3.671 0.859 RESID 756 (N): CA 55.804 55.804 55.633 0.172 RESID 756 (N): CB 37.933 37.933 38.462 -0.529 RESID 756 (N): H 8.722 8.722 8.034 0.688 RESID 757 (H): N 119.524 119.524 119.084 0.440 RESID 757 (H): HA 4.122 4.122 4.318 -0.196 RESID 757 (H): CA 59.470 59.470 58.826 0.644 RESID 757 (H): CB 30.047 30.047 30.255 -0.208 RESID 757 (H): H 8.027 8.027 8.072 -0.045 RESID 758 (F): N 113.439 113.439 116.001 -2.562 RESID 758 (F): HA 4.107 4.107 4.316 -0.209 RESID 758 (F): CA 60.068 60.068 59.776 0.292 RESID 758 (F): CB 39.988 39.988 39.625 0.363 RESID 758 (F): H 7.322 7.322 8.057 -0.735 RESID 759 (D): N 121.632 121.632 119.851 1.781 RESID 759 (D): HA 4.616 4.616 4.788 -0.172 RESID 759 (D): CA 52.608 52.608 52.530 0.078 RESID 759 (D): CB 38.681 38.681 39.068 -0.387 RESID 759 (D): H 7.439 7.439 8.458 -1.019 RESID 760 (R): N 123.429 123.429 121.863 1.566 RESID 760 (R): HA 3.825 3.825 4.198 -0.373 RESID 760 (R): CA 58.631 58.631 57.755 0.876 RESID 760 (R): CB 30.073 30.073 30.203 -0.130 RESID 760 (R): H 7.797 7.797 7.928 -0.131 RESID 761 (D): N 115.027 115.027 118.158 -3.131 RESID 761 (D): HA 4.481 4.481 4.460 0.021 RESID 761 (D): CA 52.478 52.478 53.185 -0.707 RESID 761 (D): CB 39.500 39.500 40.508 -1.008 RESID 761 (D): H 8.470 8.470 7.883 0.587 RESID 762 (H): N 117.442 117.442 113.993 3.449 RESID 762 (H): HA 4.237 4.237 4.432 -0.195 RESID 762 (H): CA 56.493 56.493 56.062 0.431 RESID 762 (H): CB 26.581 26.581 27.180 -0.599 RESID 762 (H): H 7.716 7.716 7.755 -0.039 RESID 763 (S): N 117.624 117.624 115.603 2.021 RESID 763 (S): HA 4.441 4.441 4.319 0.122 RESID 763 (S): CA 59.706 59.706 59.079 0.627 RESID 763 (S): CB 65.228 65.228 64.897 0.331 RESID 763 (S): H 9.708 9.708 8.306 1.402 RESID 764 (G): N 117.320 117.320 112.043 5.277 RESID 764 (G): CA 45.759 45.759 45.579 0.180 RESID 764 (G): H 11.185 11.185 9.543 1.642 RESID 765 (T): N 110.392 110.392 110.836 -0.444 RESID 765 (T): HA 5.197 5.197 5.337 -0.140 RESID 765 (T): CA 59.125 59.125 60.266 -1.141 RESID 765 (T): CB 73.022 73.022 72.290 0.732 RESID 765 (T): H 7.972 7.972 7.863 0.109 RESID 766 (L): N 117.658 117.658 118.466 -0.808 RESID 766 (L): HA 4.824 4.824 4.773 0.051 RESID 766 (L): CA 52.752 52.752 53.022 -0.270 RESID 766 (L): CB 45.213 45.213 47.019 -1.806 RESID 766 (L): H 8.589 8.589 8.375 0.214 RESID 767 (G): N 108.644 108.644 107.437 1.207 RESID 767 (G): CA 43.936 43.936 43.765 0.171 RESID 767 (G): H 8.601 8.601 8.563 0.038 RESID 768 (P): HA 4.281 4.281 4.421 -0.140 RESID 768 (P): CA 66.873 66.873 65.284 1.589 RESID 768 (P): CB 32.191 32.191 32.157 0.034 RESID 769 (E): N 115.170 115.170 119.799 -4.629 RESID 769 (E): HA 3.932 3.932 3.843 0.089 RESID 769 (E): CA 59.773 59.773 59.547 0.226 RESID 769 (E): CB 28.828 28.828 29.195 -0.367 RESID 769 (E): H 8.649 8.649 8.815 -0.166 RESID 770 (E): N 121.294 121.294 120.920 0.374 RESID 770 (E): HA 4.113 4.113 4.218 -0.105 RESID 770 (E): CA 59.618 59.618 59.293 0.325 RESID 770 (E): CB 30.303 30.303 29.118 1.185 RESID 770 (E): H 7.846 7.846 8.124 -0.278 RESID 771 (F): N 119.292 119.292 118.596 0.696 RESID 771 (F): HA 4.242 4.242 4.127 0.115 RESID 771 (F): CA 59.104 59.104 60.091 -0.987 RESID 771 (F): CB 38.726 38.726 38.861 -0.135 RESID 771 (F): H 8.876 8.876 8.444 0.432 RESID 772 (K): N 120.139 120.139 120.340 -0.201 RESID 772 (K): HA 3.176 3.176 3.968 -0.792 RESID 772 (K): CA 60.485 60.485 59.398 1.087 RESID 772 (K): CB 31.684 31.684 32.273 -0.589 RESID 772 (K): H 8.404 8.404 7.599 0.805 RESID 773 (A): N 118.856 118.856 121.799 -2.943 RESID 773 (A): HA 3.792 3.792 4.175 -0.383 RESID 773 (A): CA 54.967 54.967 54.353 0.614 RESID 773 (A): CB 17.946 17.946 18.346 -0.400 RESID 773 (A): H 7.180 7.180 8.086 -0.906 RESID 774 (C): N 121.600 121.600 117.048 4.552 RESID 774 (C): HA 3.186 3.186 2.915 0.271 RESID 774 (C): CA 61.579 61.579 61.605 -0.026 RESID 774 (C): CB 26.030 26.030 26.686 -0.656 RESID 774 (C): H 7.731 7.731 7.696 0.035 RESID 775 (L): N 120.029 120.029 120.220 -0.191 RESID 775 (L): HA 3.839 3.839 3.591 0.248 RESID 775 (L): CA 58.349 58.349 57.418 0.931 RESID 775 (L): CB 40.528 40.528 41.369 -0.841 RESID 775 (L): H 8.353 8.353 6.985 1.368 RESID 776 (I): N 121.900 121.900 118.179 3.721 RESID 776 (I): HA 4.229 4.229 4.081 0.148 RESID 776 (I): CA 65.523 65.523 64.388 1.136 RESID 776 (I): CB 38.261 38.261 37.524 0.737 RESID 776 (I): H 8.405 8.405 7.926 0.479 RESID 777 (S): N 119.490 119.490 114.531 4.959 RESID 777 (S): HA 4.435 4.435 4.298 0.137 RESID 777 (S): CA 61.843 61.843 61.240 0.603 RESID 777 (S): CB 62.953 62.953 63.078 -0.124 RESID 777 (S): H 8.144 8.144 7.657 0.487 RESID 778 (L): N 122.142 122.142 118.564 3.578 RESID 778 (L): HA 4.642 4.642 4.471 0.171 RESID 778 (L): CA 55.077 55.077 55.222 -0.145 RESID 778 (L): CB 42.620 42.620 42.874 -0.254 RESID 778 (L): H 7.644 7.644 7.707 -0.063 RESID 779 (G): N 106.613 106.613 106.135 0.478 RESID 779 (G): CA 45.150 45.150 44.567 0.583 RESID 779 (G): H 7.982 7.982 7.601 0.381 RESID 780 (Y): N 121.620 121.620 119.216 2.404 RESID 780 (Y): HA 4.165 4.165 4.532 -0.367 RESID 780 (Y): CA 59.373 59.373 57.075 2.298 RESID 780 (Y): CB 38.394 38.394 39.621 -1.227 RESID 780 (Y): H 8.174 8.174 7.738 0.436 RESID 781 (D): N 124.225 124.225 125.744 -1.519 RESID 781 (D): HA 4.689 4.689 4.768 -0.079 RESID 781 (D): CA 53.565 53.565 53.674 -0.109 RESID 781 (D): CB 40.115 40.115 39.389 0.727 RESID 781 (D): H 8.650 8.650 8.899 -0.249 RESID 782 (I): N 123.492 123.492 120.331 3.161 RESID 782 (I): HA 4.249 4.249 4.293 -0.044 RESID 782 (I): CA 59.490 59.490 60.453 -0.963 RESID 782 (I): CB 38.425 38.425 37.894 0.531 RESID 782 (I): H 7.300 7.300 7.674 -0.374 RESID 783 (G): N 113.404 113.404 113.274 0.130 RESID 783 (G): CA 44.630 44.630 45.124 -0.494 RESID 783 (G): H 8.345 8.345 9.168 -0.823 RESID 784 (N): N 119.115 119.115 118.087 1.028 RESID 784 (N): HA 4.928 4.928 4.329 0.599 RESID 784 (N): CA 52.055 52.055 54.177 -2.122 RESID 784 (N): CB 37.467 37.467 38.251 -0.784 RESID 784 (N): H 8.476 8.476 8.516 -0.040 RESID 785 (D): N 119.675 119.675 119.182 0.493 RESID 785 (D): HA 4.820 4.820 4.795 0.025 RESID 785 (D): CA 52.365 52.365 52.700 -0.335 RESID 785 (D): CB 39.736 39.736 41.264 -1.528 RESID 785 (D): H 8.081 8.081 8.264 -0.183 RESID 786 (P): HA 4.306 4.306 4.327 -0.021 RESID 786 (P): CA 66.213 66.213 65.057 1.156 RESID 786 (P): CB 31.980 31.980 32.059 -0.080 RESID 787 (Q): N 118.154 118.154 118.866 -0.712 RESID 787 (Q): HA 4.178 4.178 4.299 -0.121 RESID 787 (Q): CA 59.433 59.433 58.529 0.904 RESID 787 (Q): CB 27.668 27.668 27.548 0.120 RESID 787 (Q): H 8.413 8.413 8.612 -0.199 RESID 788 (G): N 113.343 113.343 109.800 3.543 RESID 788 (G): CA 47.451 47.451 46.669 0.782 RESID 788 (G): H 8.644 8.644 8.479 0.165 RESID 789 (E): N 121.232 121.232 121.897 -0.665 RESID 789 (E): HA 4.161 4.161 4.131 0.030 RESID 789 (E): CA 59.433 59.433 59.906 -0.473 RESID 789 (E): CB 29.641 29.641 29.576 0.065 RESID 789 (E): H 8.539 8.539 8.463 0.076 RESID 790 (A): N 122.805 122.805 121.080 1.725 RESID 790 (A): HA 4.273 4.273 4.148 0.125 RESID 790 (A): CA 54.948 54.948 55.038 -0.089 RESID 790 (A): CB 17.901 17.901 18.410 -0.509 RESID 790 (A): H 8.035 8.035 7.548 0.487 RESID 791 (E): N 122.504 122.504 117.189 5.315 RESID 791 (E): HA 4.749 4.749 4.176 0.573 RESID 791 (E): CA 58.467 58.467 57.740 0.727 RESID 791 (E): CB 28.579 28.579 29.833 -1.254 RESID 791 (E): H 8.309 8.309 7.719 0.590 RESID 792 (F): N 119.966 119.966 122.351 -2.385 RESID 792 (F): HA 4.198 4.198 4.199 -0.001 RESID 792 (F): CA 61.619 61.619 60.782 0.837 RESID 792 (F): CB 38.465 38.465 39.052 -0.587 RESID 792 (F): H 8.835 8.835 8.607 0.228 RESID 793 (A): N 119.978 119.978 121.730 -1.752 RESID 793 (A): HA 3.906 3.906 3.565 0.341 RESID 793 (A): CA 55.020 55.020 54.960 0.060 RESID 793 (A): CB 17.636 17.636 18.077 -0.441 RESID 793 (A): H 8.147 8.147 8.298 -0.151 RESID 794 (R): N 121.286 121.286 117.487 3.799 RESID 794 (R): HA 3.937 3.937 4.033 -0.096 RESID 794 (R): CA 59.636 59.636 58.622 1.014 RESID 794 (R): CB 30.257 30.257 30.157 0.100 RESID 794 (R): H 7.953 7.953 7.211 0.742 RESID 795 (I): N 121.594 121.594 120.607 0.987 RESID 795 (I): HA 3.311 3.311 3.495 -0.184 RESID 795 (I): CA 66.176 66.176 64.974 1.202 RESID 795 (I): CB 38.334 38.334 37.976 0.358 RESID 795 (I): H 8.091 8.091 7.494 0.597 RESID 796 (M): N 118.593 118.593 117.336 1.257 RESID 796 (M): HA 4.266 4.266 4.064 0.202 RESID 796 (M): CA 56.204 56.204 59.132 -2.928 RESID 796 (M): CB 29.453 29.453 31.771 -2.318 RESID 796 (M): H 8.543 8.543 8.225 0.318 RESID 797 (S): N 114.792 114.792 114.159 0.633 RESID 797 (S): HA 4.131 4.131 4.264 -0.133 RESID 797 (S): CA 61.233 61.233 61.242 -0.009 RESID 797 (S): CB 63.017 63.017 62.990 0.027 RESID 797 (S): H 7.740 7.740 7.600 0.140 RESID 798 (I): N 121.041 121.041 119.392 1.649 RESID 798 (I): HA 3.869 3.869 4.083 -0.214 RESID 798 (I): CA 63.939 63.939 63.335 0.604 RESID 798 (I): CB 38.891 38.891 39.020 -0.129 RESID 798 (I): H 7.352 7.352 7.584 -0.232 RESID 799 (V): N 110.418 110.418 112.142 -1.724 RESID 799 (V): HA 4.211 4.211 3.988 0.223 RESID 799 (V): CA 63.184 63.184 63.281 -0.097 RESID 799 (V): CB 32.410 32.410 31.960 0.449 RESID 799 (V): H 7.806 7.806 7.871 -0.065 RESID 800 (D): N 119.703 119.703 119.635 0.068 RESID 800 (D): HA 5.257 5.257 5.039 0.218 RESID 800 (D): CA 51.735 51.735 51.941 -0.206 RESID 800 (D): CB 41.334 41.334 41.583 -0.249 RESID 800 (D): H 8.124 8.124 7.590 0.534 RESID 801 (P): HA 4.360 4.360 4.502 -0.142 RESID 801 (P): CA 65.035 65.035 63.992 1.043 RESID 801 (P): CB 31.897 31.897 32.245 -0.348 RESID 802 (N): N 115.156 115.156 117.568 -2.412 RESID 802 (N): HA 4.779 4.779 4.651 0.128 RESID 802 (N): CA 53.228 53.228 53.404 -0.176 RESID 802 (N): CB 38.214 38.214 38.525 -0.311 RESID 802 (N): H 8.967 8.967 7.847 1.120 RESID 803 (R): N 117.568 117.568 115.996 1.572 RESID 803 (R): HA 3.849 3.849 4.090 -0.241 RESID 803 (R): CA 56.976 56.976 56.633 0.343 RESID 803 (R): CB 26.440 26.440 27.010 -0.570 RESID 803 (R): H 8.013 8.013 7.807 0.206 RESID 804 (L): N 122.899 122.899 119.969 2.930 RESID 804 (L): HA 4.212 4.212 4.179 0.033 RESID 804 (L): CA 56.161 56.161 55.834 0.327 RESID 804 (L): CB 42.888 42.888 42.368 0.520 RESID 804 (L): H 10.338 10.338 8.806 1.532 RESID 805 (G): N 110.909 110.909 106.500 4.409 RESID 805 (G): CA 45.281 45.281 45.555 -0.274 RESID 805 (G): H 10.955 10.955 9.126 1.829 RESID 806 (V): N 111.683 111.683 113.373 -1.690 RESID 806 (V): HA 4.583 4.583 5.154 -0.571 RESID 806 (V): CA 59.415 59.415 59.502 -0.087 RESID 806 (V): CB 36.303 36.303 35.023 1.280 RESID 806 (V): H 6.806 6.806 7.474 -0.668 RESID 807 (V): N 123.649 123.649 119.598 4.051 RESID 807 (V): HA 4.186 4.186 4.409 -0.223 RESID 807 (V): CA 61.680 61.680 60.346 1.334 RESID 807 (V): CB 32.903 32.903 34.689 -1.786 RESID 807 (V): H 9.156 9.156 8.859 0.297 RESID 808 (T): N 116.404 116.404 118.281 -1.877 RESID 808 (T): HA 4.782 4.782 4.776 0.006 RESID 808 (T): CA 62.526 62.526 59.573 2.953 RESID 808 (T): CB 69.707 69.707 71.180 -1.473 RESID 808 (T): H 7.948 7.948 8.173 -0.225 RESID 809 (F): N 121.514 121.514 123.193 -1.679 RESID 809 (F): HA 3.502 3.502 4.432 -0.930 RESID 809 (F): CA 61.778 61.778 62.422 -0.644 RESID 809 (F): CB 38.435 38.435 38.924 -0.489 RESID 809 (F): H 8.528 8.528 8.088 0.440 RESID 810 (Q): N 116.869 116.869 118.463 -1.594 RESID 810 (Q): HA 3.621 3.621 3.705 -0.084 RESID 810 (Q): CA 58.548 58.548 57.910 0.638 RESID 810 (Q): CB 28.397 28.397 27.920 0.477 RESID 810 (Q): H 8.638 8.638 8.312 0.326 RESID 811 (A): N 121.318 121.318 122.849 -1.531 RESID 811 (A): HA 4.148 4.148 3.962 0.186 RESID 811 (A): CA 55.089 55.089 54.584 0.506 RESID 811 (A): CB 19.240 19.240 18.599 0.641 RESID 811 (A): H 7.795 7.795 7.177 0.618 RESID 812 (F): N 119.498 119.498 116.455 3.043 RESID 812 (F): HA 4.177 4.177 3.762 0.415 RESID 812 (F): CA 60.497 60.497 59.288 1.210 RESID 812 (F): CB 39.026 39.026 38.582 0.444 RESID 812 (F): H 8.093 8.093 7.655 0.438 RESID 813 (I): N 119.554 119.554 118.000 1.554 RESID 813 (I): HA 3.145 3.145 2.690 0.455 RESID 813 (I): CA 62.176 62.176 62.693 -0.517 RESID 813 (I): CB 35.790 35.790 35.430 0.360 RESID 813 (I): H 8.316 8.316 6.481 1.835 RESID 814 (D): N 123.772 123.772 120.750 3.022 RESID 814 (D): HA 4.240 4.240 4.196 0.044 RESID 814 (D): CA 57.903 57.903 57.511 0.392 RESID 814 (D): CB 40.242 40.242 40.724 -0.482 RESID 814 (D): H 8.434 8.434 7.389 1.045 RESID 815 (F): N 121.079 121.079 115.779 5.300 RESID 815 (F): HA 4.173 4.173 4.472 -0.299 RESID 815 (F): CA 61.125 61.125 58.889 2.236 RESID 815 (F): CB 39.292 39.292 38.266 1.026 RESID 815 (F): H 7.904 7.904 6.995 0.909 RESID 816 (M): N 117.231 117.231 120.532 -3.301 RESID 816 (M): HA 3.864 3.864 4.314 -0.451 RESID 816 (M): CA 55.934 55.934 57.406 -1.472 RESID 816 (M): CB 30.451 30.451 31.561 -1.110 RESID 816 (M): H 8.270 8.270 7.302 0.968 RESID 817 (S): N 114.308 114.308 115.141 -0.833 RESID 817 (S): HA 4.209 4.209 4.165 0.044 RESID 817 (S): CA 60.410 60.410 61.057 -0.647 RESID 817 (S): CB 63.328 63.328 62.806 0.522 RESID 817 (S): H 8.100 8.100 8.030 0.070 RESID 818 (R): N 121.459 121.459 118.688 2.771 RESID 818 (R): HA 4.164 4.164 4.190 -0.026 RESID 818 (R): CA 57.468 57.468 57.795 -0.327 RESID 818 (R): CB 30.385 30.385 30.121 0.264 RESID 818 (R): H 7.329 7.329 7.696 -0.367 RESID 819 (E): N 119.944 119.944 117.494 2.450 RESID 819 (E): HA 4.164 4.164 4.262 -0.098 RESID 819 (E): CA 57.468 57.468 58.370 -0.902 RESID 819 (E): CB 30.526 30.526 28.981 1.545 RESID 819 (E): H 8.059 8.059 7.731 0.328 RESID 820 (T): N 112.658 112.658 115.499 -2.841 RESID 820 (T): HA 4.309 4.309 4.038 0.271 RESID 820 (T): CA 62.191 62.191 65.121 -2.930 RESID 820 (T): CB 69.877 69.877 69.204 0.673 RESID 820 (T): H 7.789 7.789 7.648 0.141 RESID 821 (A): N 126.145 126.145 122.534 3.611 RESID 821 (A): HA 4.332 4.332 3.971 0.361 RESID 821 (A): CA 52.816 52.816 53.018 -0.202 RESID 821 (A): CB 19.459 19.459 17.481 1.978 RESID 821 (A): H 8.003 8.003 7.606 0.397 RESID 822 (D): N 120.003 120.003 119.229 0.774 RESID 822 (D): HA 4.642 4.642 4.818 -0.176 RESID 822 (D): CA 54.439 54.439 54.056 0.383 RESID 822 (D): CB 40.866 40.866 42.665 -1.799 RESID 822 (D): H 8.330 8.330 7.939 0.391 RESID 823 (T): N 114.181 114.181 116.400 -2.219 RESID 823 (T): HA 4.304 4.304 4.458 -0.154 RESID 823 (T): CA 62.284 62.284 61.701 0.583 RESID 823 (T): CB 69.738 69.738 69.607 0.131 RESID 823 (T): H 8.093 8.093 8.202 -0.109 RESID 824 (D): N 123.285 123.285 123.245 0.040 RESID 824 (D): HA 4.651 4.651 4.604 0.047 RESID 824 (D): CA 54.595 54.595 54.879 -0.284 RESID 824 (D): CB 41.145 41.145 42.067 -0.922 RESID 824 (D): H 8.426 8.426 7.988 0.438 RESID 825 (T): N 114.970 114.970 114.965 0.005 RESID 825 (T): HA 4.313 4.313 4.420 -0.107 RESID 825 (T): CA 62.329 62.329 62.010 0.319 RESID 825 (T): CB 69.541 69.541 70.248 -0.707 RESID 825 (T): H 8.157 8.157 8.122 0.035 RESID 826 (A): N 124.991 124.991 124.732 0.259 RESID 826 (A): HA 4.201 4.201 4.183 0.018 RESID 826 (A): CA 54.473 54.473 54.776 -0.303 RESID 826 (A): CB 18.696 18.696 18.666 0.030 RESID 826 (A): H 8.374 8.374 8.424 -0.050 RESID 827 (D): N 117.795 117.795 118.736 -0.941 RESID 827 (D): HA 4.462 4.462 4.253 0.209 RESID 827 (D): CA 56.151 56.151 57.904 -1.753 RESID 827 (D): CB 40.929 40.929 40.684 0.245 RESID 827 (D): H 8.255 8.255 8.492 -0.237 RESID 828 (Q): N 120.646 120.646 118.290 2.356 RESID 828 (Q): HA 4.121 4.121 3.996 0.125 RESID 828 (Q): CA 57.950 57.950 58.572 -0.621 RESID 828 (Q): CB 28.586 28.586 28.574 0.012 RESID 828 (Q): H 8.086 8.086 7.681 0.405 RESID 829 (V): N 120.933 120.933 119.450 1.483 RESID 829 (V): HA 3.551 3.551 3.706 -0.155 RESID 829 (V): CA 65.321 65.321 64.627 0.694 RESID 829 (V): CB 31.750 31.750 31.894 -0.144 RESID 829 (V): H 8.048 8.048 7.524 0.524 RESID 830 (M): N 119.386 119.386 121.484 -2.098 RESID 830 (M): HA 4.030 4.030 4.493 -0.463 RESID 830 (M): CA 58.013 58.013 57.973 0.040 RESID 830 (M): CB 32.110 32.110 32.245 -0.135 RESID 830 (M): H 8.088 8.088 8.476 -0.388 RESID 831 (A): N 121.027 121.027 120.794 0.233 RESID 831 (A): HA 4.075 4.075 4.071 0.004 RESID 831 (A): CA 54.619 54.619 55.386 -0.767 RESID 831 (A): CB 18.126 18.126 18.024 0.102 RESID 831 (A): H 7.829 7.829 8.615 -0.786 RESID 832 (S): N 114.314 114.314 115.332 -1.018 RESID 832 (S): HA 4.181 4.181 4.090 0.091 RESID 832 (S): CA 61.039 61.039 61.370 -0.331 RESID 832 (S): CB 62.671 62.671 62.486 0.185 RESID 832 (S): H 7.711 7.711 7.429 0.282 RESID 833 (F): N 121.898 121.898 121.962 -0.064 RESID 833 (F): HA 4.230 4.230 4.149 0.081 RESID 833 (F): CA 58.434 58.434 60.259 -1.825 RESID 833 (F): CB 38.249 38.249 37.982 0.267 RESID 833 (F): H 7.717 7.717 7.267 0.450 RESID 834 (K): N 118.752 118.752 119.171 -0.419 RESID 834 (K): HA 3.622 3.622 4.122 -0.500 RESID 834 (K): CA 59.425 59.425 58.933 0.492 RESID 834 (K): CB 32.184 32.184 32.263 -0.079 RESID 834 (K): H 7.844 7.844 7.715 0.129 RESID 835 (I): N 118.528 118.528 117.623 0.905 RESID 835 (I): HA 3.770 3.770 3.870 -0.100 RESID 835 (I): CA 63.719 63.719 64.037 -0.318 RESID 835 (I): CB 37.906 37.906 38.558 -0.652 RESID 835 (I): H 7.311 7.311 7.282 0.029 RESID 836 (L): N 121.176 121.176 117.757 3.419 RESID 836 (L): HA 3.990 3.990 4.356 -0.366 RESID 836 (L): CA 57.166 57.166 56.934 0.232 RESID 836 (L): CB 42.496 42.496 42.193 0.303 RESID 836 (L): H 7.617 7.617 7.444 0.173 RESID 837 (A): N 119.189 119.189 121.100 -1.911 RESID 837 (A): HA 3.924 3.924 4.896 -0.972 RESID 837 (A): CA 53.417 53.417 50.768 2.649 RESID 837 (A): CB 19.392 19.392 18.619 0.773 RESID 837 (A): H 8.092 8.092 8.130 -0.038 RESID 838 (G): N 106.965 106.965 108.409 -1.444 RESID 838 (G): CA 47.029 47.029 46.856 0.173 RESID 838 (G): H 7.667 7.667 8.372 -0.705 RESID 839 (D): N 122.392 122.392 118.589 3.803 RESID 839 (D): HA 4.517 4.517 4.603 -0.086 RESID 839 (D): CA 54.581 54.581 54.731 -0.150 RESID 839 (D): CB 40.584 40.584 40.879 -0.295 RESID 839 (D): H 8.703 8.703 8.428 0.275 RESID 840 (K): N 117.603 117.603 118.540 -0.937 RESID 840 (K): HA 4.332 4.332 4.644 -0.312 RESID 840 (K): CA 55.967 55.967 55.164 0.802 RESID 840 (K): CB 33.751 33.751 34.849 -1.098 RESID 840 (K): H 7.592 7.592 7.718 -0.126 RESID 841 (N): N 116.654 116.654 114.909 1.745 RESID 841 (N): HA 4.642 4.642 4.922 -0.280 RESID 841 (N): CA 53.696 53.696 53.069 0.626 RESID 841 (N): CB 39.256 39.256 39.525 -0.269 RESID 841 (N): H 8.689 8.689 8.782 -0.093 RESID 842 (Y): N 112.231 112.231 115.463 -3.232 RESID 842 (Y): HA 5.013 5.013 4.925 0.088 RESID 842 (Y): CA 55.133 55.133 57.265 -2.132 RESID 842 (Y): CB 40.628 40.628 40.221 0.407 RESID 842 (Y): H 6.638 6.638 7.373 -0.735 RESID 843 (I): N 115.455 115.455 119.852 -4.397 RESID 843 (I): HA 4.800 4.800 4.291 0.509 RESID 843 (I): CA 59.462 59.462 59.059 0.403 RESID 843 (I): CB 43.469 43.469 42.878 0.591 RESID 843 (I): H 8.626 8.626 9.194 -0.568 RESID 844 (T): N 117.140 117.140 116.251 0.889 RESID 844 (T): HA 5.393 5.393 5.131 0.262 RESID 844 (T): CA 60.380 60.380 60.108 0.272 RESID 844 (T): CB 71.475 71.475 70.687 0.788 RESID 844 (T): H 9.329 9.329 8.163 1.166 RESID 845 (M): N 119.879 119.879 119.646 0.233 RESID 845 (M): HA 3.852 3.852 4.038 -0.186 RESID 845 (M): CA 60.389 60.389 60.601 -0.212 RESID 845 (M): CB 33.110 33.110 32.196 0.914 RESID 845 (M): H 8.555 8.555 8.669 -0.114 RESID 846 (D): N 116.360 116.360 118.987 -2.627 RESID 846 (D): HA 4.310 4.310 4.397 -0.087 RESID 846 (D): CA 57.489 57.489 57.080 0.409 RESID 846 (D): CB 40.672 40.672 40.792 -0.120 RESID 846 (D): H 8.375 8.375 8.433 -0.058 RESID 847 (E): N 120.575 120.575 119.060 1.515 RESID 847 (E): HA 3.886 3.886 4.048 -0.162 RESID 847 (E): CA 59.754 59.754 59.000 0.754 RESID 847 (E): CB 29.757 29.757 29.875 -0.118 RESID 847 (E): H 7.852 7.852 7.594 0.258 RESID 848 (L): N 118.753 118.753 118.067 0.686 RESID 848 (L): HA 3.860 3.860 4.287 -0.427 RESID 848 (L): CA 58.683 58.683 58.039 0.644 RESID 848 (L): CB 42.524 42.524 41.633 0.890 RESID 848 (L): H 7.834 7.834 8.164 -0.330 RESID 849 (R): N 113.976 113.976 118.497 -4.521 RESID 849 (R): HA 3.960 3.960 4.125 -0.165 RESID 849 (R): CA 58.596 58.596 58.150 0.446 RESID 849 (R): CB 30.145 30.145 30.076 0.069 RESID 849 (R): H 8.055 8.055 7.712 0.343 RESID 850 (R): N 118.184 118.184 118.107 0.077 RESID 850 (R): HA 4.231 4.231 4.190 0.041 RESID 850 (R): CA 58.379 58.379 58.584 -0.205 RESID 850 (R): CB 31.113 31.113 29.754 1.359 RESID 850 (R): H 7.739 7.739 7.594 0.145 RESID 851 (E): N 115.550 115.550 119.083 -3.533 RESID 851 (E): HA 4.380 4.380 4.264 0.116 RESID 851 (E): CA 56.994 56.994 58.105 -1.111 RESID 851 (E): CB 31.685 31.685 30.686 0.999 RESID 851 (E): H 7.591 7.591 7.674 -0.083 RESID 852 (L): N 119.170 119.170 118.870 0.300 RESID 852 (L): HA 4.926 4.926 4.876 0.050 RESID 852 (L): CA 52.291 52.291 52.115 0.175 RESID 852 (L): CB 42.638 42.638 41.846 0.792 RESID 852 (L): H 7.891 7.891 7.562 0.329 RESID 854 (P): HA 4.305 4.305 4.520 -0.215 RESID 854 (P): CA 66.402 66.402 62.479 3.923 RESID 854 (P): CB 32.324 32.324 32.299 0.025 RESID 855 (D): N 114.853 114.853 118.346 -3.493 RESID 855 (D): HA 4.379 4.379 4.330 0.049 RESID 855 (D): CA 57.058 57.058 57.350 -0.292 RESID 855 (D): CB 39.239 39.239 39.986 -0.747 RESID 855 (D): H 8.796 8.796 8.606 0.190 RESID 856 (Q): N 121.513 121.513 118.702 2.811 RESID 856 (Q): HA 4.240 4.240 3.926 0.314 RESID 856 (Q): CA 58.384 58.384 58.503 -0.119 RESID 856 (Q): CB 29.343 29.343 27.828 1.515 RESID 856 (Q): H 7.471 7.471 8.400 -0.929 RESID 857 (A): N 122.821 122.821 121.611 1.210 RESID 857 (A): HA 3.830 3.830 4.046 -0.216 RESID 857 (A): CA 56.405 56.405 55.775 0.630 RESID 857 (A): CB 17.984 17.984 18.293 -0.309 RESID 857 (A): H 8.889 8.889 8.155 0.734 RESID 858 (E): N 114.091 114.091 119.401 -5.310 RESID 858 (E): HA 4.056 4.056 4.039 0.017 RESID 858 (E): CA 58.781 58.781 59.587 -0.806 RESID 858 (E): CB 28.667 28.667 29.619 -0.952 RESID 858 (E): H 8.143 8.143 7.741 0.402 RESID 859 (Y): N 120.670 120.670 119.037 1.633 RESID 859 (Y): HA 4.127 4.127 4.275 -0.148 RESID 859 (Y): CA 61.148 61.148 61.075 0.072 RESID 859 (Y): CB 38.738 38.738 37.868 0.870 RESID 859 (Y): H 7.708 7.708 8.783 -1.075 RESID 860 (C): N 115.848 115.848 119.387 -3.539 RESID 860 (C): HA 4.188 4.188 4.026 0.162 RESID 860 (C): CA 64.438 64.438 64.166 0.272 RESID 860 (C): CB 27.465 27.465 27.428 0.037 RESID 860 (C): H 8.119 8.119 7.922 0.197 RESID 861 (I): N 120.124 120.124 120.653 -0.529 RESID 861 (I): HA 3.364 3.364 3.533 -0.169 RESID 861 (I): CA 65.732 65.732 65.559 0.173 RESID 861 (I): CB 38.722 38.722 37.610 1.112 RESID 861 (I): H 8.451 8.451 8.250 0.201 RESID 862 (A): N 116.691 116.691 119.817 -3.126 RESID 862 (A): HA 4.250 4.250 4.043 0.207 RESID 862 (A): CA 53.428 53.428 54.010 -0.582 RESID 862 (A): CB 19.075 19.075 18.455 0.620 RESID 862 (A): H 7.304 7.304 8.040 -0.736 RESID 863 (R): N 117.259 117.259 115.477 1.782 RESID 863 (R): HA 4.292 4.292 4.277 0.015 RESID 863 (R): CA 56.439 56.439 55.304 1.135 RESID 863 (R): CB 31.458 31.458 31.269 0.189 RESID 863 (R): H 7.357 7.357 7.359 -0.002 RESID 864 (M): N 117.570 117.570 118.640 -1.070 RESID 864 (M): HA 4.598 4.598 3.976 0.622 RESID 864 (M): CA 55.180 55.180 56.585 -1.405 RESID 864 (M): CB 37.428 37.428 33.781 3.647 RESID 864 (M): H 7.147 7.147 7.523 -0.376 RESID 865 (A): N 124.616 124.616 123.966 0.650 RESID 865 (A): HA 3.933 3.933 5.014 -1.081 RESID 865 (A): CA 49.280 49.280 49.226 0.054 RESID 865 (A): CB 18.649 18.649 19.015 -0.366 RESID 865 (A): H 8.548 8.548 8.281 0.267 RESID 866 (P): HA 4.519 4.519 4.518 0.001 RESID 866 (P): CA 62.821 62.821 62.476 0.345 RESID 866 (P): CB 31.991 31.991 32.527 -0.536 RESID 867 (Y): N 122.454 122.454 122.479 -0.025 RESID 867 (Y): HA 4.155 4.155 4.645 -0.490 RESID 867 (Y): CA 56.951 56.951 58.038 -1.087 RESID 867 (Y): CB 43.347 43.347 40.927 2.420 RESID 867 (Y): H 8.127 8.127 8.115 0.012 RESID 869 (G): N 105.881 105.881 109.500 -3.619 RESID 869 (G): CA 45.090 45.090 43.108 1.982 RESID 869 (G): H 5.440 5.440 6.364 -0.924 RESID 870 (P): HA 4.361 4.361 4.359 0.002 RESID 870 (P): CA 64.841 64.841 64.523 0.318 RESID 870 (P): CB 31.630 31.630 31.962 -0.332 RESID 871 (D): N 116.217 116.217 119.747 -3.530 RESID 871 (D): HA 4.636 4.636 4.943 -0.307 RESID 871 (D): CA 52.950 52.950 53.697 -0.747 RESID 871 (D): CB 39.150 39.150 40.848 -1.698 RESID 871 (D): H 9.263 9.263 8.274 0.989 RESID 872 (S): N 112.352 112.352 115.278 -2.926 RESID 872 (S): HA 3.530 3.530 4.405 -0.875 RESID 872 (S): CA 59.184 59.184 58.916 0.268 RESID 872 (S): CB 63.286 63.286 64.283 -0.997 RESID 872 (S): H 7.487 7.487 7.602 -0.115 RESID 873 (V): N 113.588 113.588 115.003 -1.415 RESID 873 (V): HA 4.753 4.753 4.644 0.109 RESID 873 (V): CA 58.068 58.068 58.342 -0.274 RESID 873 (V): CB 32.917 32.917 32.289 0.628 RESID 873 (V): H 6.411 6.411 7.797 -1.386 RESID 874 (P): HA 4.330 4.330 4.385 -0.055 RESID 874 (P): CA 64.310 64.310 64.938 -0.628 RESID 874 (P): CB 31.623 31.623 31.791 -0.168 RESID 875 (G): N 112.109 112.109 105.189 6.920 RESID 875 (G): CA 45.492 45.492 44.236 1.256 RESID 875 (G): H 8.798 8.798 8.193 0.605 RESID 876 (A): N 120.267 120.267 124.088 -3.821 RESID 876 (A): HA 4.137 4.137 5.352 -1.215 RESID 876 (A): CA 53.263 53.263 50.822 2.441 RESID 876 (A): CB 20.554 20.554 21.050 -0.496 RESID 876 (A): H 7.762 7.762 7.812 -0.050 RESID 877 (L): N 125.696 125.696 122.482 3.214 RESID 877 (L): HA 4.804 4.804 5.002 -0.198 RESID 877 (L): CA 54.292 54.292 53.974 0.318 RESID 877 (L): CB 44.841 44.841 46.757 -1.916 RESID 877 (L): H 9.598 9.598 9.420 0.178 RESID 878 (D): N 119.836 119.836 122.679 -2.843 RESID 878 (D): HA 4.919 4.919 5.079 -0.160 RESID 878 (D): CA 52.130 52.130 52.883 -0.752 RESID 878 (D): CB 40.798 40.798 41.903 -1.105 RESID 878 (D): H 9.028 9.028 8.610 0.418 RESID 879 (Y): N 126.600 126.600 124.832 1.768 RESID 879 (Y): HA 4.618 4.618 4.265 0.353 RESID 879 (Y): CA 59.557 59.557 59.820 -0.263 RESID 879 (Y): CB 37.524 37.524 38.301 -0.777 RESID 879 (Y): H 7.454 7.454 8.069 -0.615 RESID 880 (M): N 119.910 119.910 118.236 1.674 RESID 880 (M): HA 4.619 4.619 3.675 0.944 RESID 880 (M): CA 56.205 56.205 57.984 -1.779 RESID 880 (M): CB 32.338 32.338 32.195 0.143 RESID 880 (M): H 7.620 7.620 7.581 0.039 RESID 881 (S): N 114.353 114.353 113.904 0.449 RESID 881 (S): HA 4.501 4.501 4.306 0.196 RESID 881 (S): CA 58.957 58.957 59.702 -0.745 RESID 881 (S): CB 64.284 64.284 63.325 0.959 RESID 881 (S): H 7.721 7.721 8.065 -0.344 RESID 882 (F): N 122.746 122.746 124.804 -2.058 RESID 882 (F): HA 4.749 4.749 4.659 0.090 RESID 882 (F): CA 59.451 59.451 59.932 -0.481 RESID 882 (F): CB 40.296 40.296 38.551 1.745 RESID 882 (F): H 7.386 7.386 7.594 -0.208 RESID 883 (S): N 120.214 120.214 114.428 5.786 RESID 883 (S): HA 4.338 4.338 3.933 0.405 RESID 883 (S): CA 57.455 57.455 60.791 -3.336 RESID 883 (S): CB 64.684 64.684 62.883 1.800 RESID 883 (S): H 7.464 7.464 8.263 -0.799 RESID 884 (T): N 110.671 110.671 111.084 -0.413 RESID 884 (T): HA 4.008 4.008 4.419 -0.411 RESID 884 (T): CA 63.367 63.367 62.035 1.332 RESID 884 (T): CB 69.088 69.088 70.460 -1.372 RESID 884 (T): H 7.993 7.993 7.684 0.309 RESID 885 (A): N 125.453 125.453 123.931 1.522 RESID 885 (A): HA 4.270 4.270 4.747 -0.476 RESID 885 (A): CA 52.160 52.160 52.008 0.152 RESID 885 (A): CB 19.310 19.310 21.370 -2.061 RESID 885 (A): H 7.905 7.905 7.591 0.314 RESID 886 (L): N 120.791 120.791 118.956 1.835 RESID 886 (L): HA 4.047 4.047 5.613 -1.566 RESID 886 (L): CA 55.496 55.496 53.897 1.599 RESID 886 (L): CB 42.339 42.339 45.732 -3.393 RESID 886 (L): H 8.087 8.087 8.169 -0.082 RESID 887 (Y): N 121.620 121.620 116.851 4.769 RESID 887 (Y): HA 4.403 4.403 4.925 -0.522 RESID 887 (Y): CA 58.794 58.794 57.242 1.552 RESID 887 (Y): CB 38.621 38.621 39.569 -0.948 RESID 887 (Y): H 8.272 8.272 8.101 0.171 RESID 888 (G): N 112.443 112.443 108.348 4.095 RESID 888 (G): CA 45.195 45.195 44.762 0.433 RESID 888 (G): H 8.087 8.087 8.220 -0.133 RESID 889 (E): N 120.272 120.272 119.580 0.692 RESID 889 (E): HA 4.295 4.295 4.252 0.043 RESID 889 (E): CA 56.593 56.593 57.664 -1.071 RESID 889 (E): CB 30.601 30.601 29.736 0.865 RESID 889 (E): H 7.991 7.991 8.360 -0.369 RESID 890 (S): N 116.330 116.330 115.006 1.324 RESID 890 (S): HA 4.452 4.452 4.698 -0.246 RESID 890 (S): CA 58.334 58.334 57.201 1.133 RESID 890 (S): CB 64.174 64.174 63.445 0.729 RESID 890 (S): H 8.325 8.325 7.641 0.684 RESID 891 (D): N 122.987 122.987 120.973 2.014 RESID 891 (D): HA 4.652 4.652 4.587 0.065 RESID 891 (D): CA 54.534 54.534 53.632 0.902 RESID 891 (D): CB 40.981 40.981 40.906 0.075 RESID 891 (D): H 8.387 8.387 8.471 -0.084 N HA C CA CB H RESID 744 (S): 0.651 -0.168 ----- 0.096 0.150 0.437 RESID 745 (Q): 0.281 -0.213 ----- -0.600 -0.161 0.175 RESID 746 (E): 1.884 -0.104 ----- 1.455 0.195 -0.100 RESID 747 (Q): 0.583 -0.451 ----- -0.329 -0.233 0.411 RESID 748 (M): 1.516 -0.295 ----- -0.973 -1.317 0.324 RESID 749 (N): -2.073 0.064 ----- -0.894 -0.523 0.267 RESID 750 (E): 2.507 0.168 ----- 0.822 0.363 -0.111 RESID 751 (F): -1.296 0.689 ----- -3.842 -1.456 0.193 RESID 752 (R): 0.824 -0.175 ----- -3.100 0.221 0.325 RESID 753 (A): -0.929 0.045 ----- 0.300 -0.215 -0.344 RESID 754 (S): -0.698 0.076 ----- 0.319 -0.275 -0.205 RESID 755 (F): -0.980 -0.340 ----- 2.121 1.045 0.268 RESID 756 (N): -3.783 0.859 ----- 0.172 -0.529 0.688 RESID 757 (H): 0.440 -0.196 ----- 0.644 -0.208 -0.045 RESID 758 (F): -2.562 -0.209 ----- 0.292 0.363 -0.735 RESID 759 (D): 1.781 -0.172 ----- 0.078 -0.387 -1.019 RESID 760 (R): 1.566 -0.373 ----- 0.876 -0.130 -0.131 RESID 761 (D): -3.131 0.021 ----- -0.707 -1.008 0.587 RESID 762 (H): 3.449 -0.195 ----- 0.431 -0.599 -0.039 RESID 763 (S): 2.021 0.122 ----- 0.627 0.331 1.402 RESID 764 (G): 5.277 ----- ----- 0.180 ----- 1.642 RESID 765 (T): -0.444 -0.140 ----- -1.141 0.732 0.109 RESID 766 (L): -0.808 0.051 ----- -0.270 -1.806 0.214 RESID 767 (G): 1.207 ----- ----- 0.171 ----- 0.038 RESID 768 (P): ----- -0.140 ----- 1.589 0.034 ----- RESID 769 (E): -4.629 0.089 ----- 0.226 -0.367 -0.166 RESID 770 (E): 0.374 -0.105 ----- 0.325 1.185 -0.278 RESID 771 (F): 0.696 0.115 ----- -0.987 -0.135 0.432 RESID 772 (K): -0.201 -0.792 ----- 1.087 -0.589 0.805 RESID 773 (A): -2.943 -0.383 ----- 0.614 -0.400 -0.906 RESID 774 (C): 4.552 0.271 ----- -0.026 -0.656 0.035 RESID 775 (L): -0.191 0.248 ----- 0.931 -0.841 1.368 RESID 776 (I): 3.721 0.148 ----- 1.136 0.737 0.479 RESID 777 (S): 4.959 0.137 ----- 0.603 -0.124 0.487 RESID 778 (L): 3.578 0.171 ----- -0.145 -0.254 -0.063 RESID 779 (G): 0.478 ----- ----- 0.583 ----- 0.381 RESID 780 (Y): 2.404 -0.367 ----- 2.298 -1.227 0.436 RESID 781 (D): -1.519 -0.079 ----- -0.109 0.727 -0.249 RESID 782 (I): 3.161 -0.044 ----- -0.963 0.531 -0.374 RESID 783 (G): 0.130 ----- ----- -0.494 ----- -0.823 RESID 784 (N): 1.028 0.599 ----- -2.122 -0.784 -0.040 RESID 785 (D): 0.493 0.025 ----- -0.335 -1.528 -0.183 RESID 786 (P): ----- -0.021 ----- 1.156 -0.080 ----- RESID 787 (Q): -0.712 -0.121 ----- 0.904 0.120 -0.199 RESID 788 (G): 3.543 ----- ----- 0.782 ----- 0.165 RESID 789 (E): -0.665 0.030 ----- -0.473 0.065 0.076 RESID 790 (A): 1.725 0.125 ----- -0.089 -0.509 0.487 RESID 791 (E): 5.315 0.573 ----- 0.727 -1.254 0.590 RESID 792 (F): -2.385 -0.001 ----- 0.837 -0.587 0.228 RESID 793 (A): -1.752 0.341 ----- 0.060 -0.441 -0.151 RESID 794 (R): 3.799 -0.096 ----- 1.014 0.100 0.742 RESID 795 (I): 0.987 -0.184 ----- 1.202 0.358 0.597 RESID 796 (M): 1.257 0.202 ----- -2.928 -2.318 0.318 RESID 797 (S): 0.633 -0.133 ----- -0.009 0.027 0.140 RESID 798 (I): 1.649 -0.214 ----- 0.604 -0.129 -0.232 RESID 799 (V): -1.724 0.223 ----- -0.097 0.449 -0.065 RESID 800 (D): 0.068 0.218 ----- -0.206 -0.249 0.534 RESID 801 (P): ----- -0.142 ----- 1.043 -0.348 ----- RESID 802 (N): -2.412 0.128 ----- -0.176 -0.311 1.120 RESID 803 (R): 1.572 -0.241 ----- 0.343 -0.570 0.206 RESID 804 (L): 2.930 0.033 ----- 0.327 0.520 1.532 RESID 805 (G): 4.409 ----- ----- -0.274 ----- 1.829 RESID 806 (V): -1.690 -0.571 ----- -0.087 1.280 -0.668 RESID 807 (V): 4.051 -0.223 ----- 1.334 -1.786 0.297 RESID 808 (T): -1.877 0.006 ----- 2.953 -1.473 -0.225 RESID 809 (F): -1.679 -0.930 ----- -0.644 -0.489 0.440 RESID 810 (Q): -1.594 -0.084 ----- 0.638 0.477 0.326 RESID 811 (A): -1.531 0.186 ----- 0.506 0.641 0.618 RESID 812 (F): 3.043 0.415 ----- 1.210 0.444 0.438 RESID 813 (I): 1.554 0.455 ----- -0.517 0.360 1.835 RESID 814 (D): 3.022 0.044 ----- 0.392 -0.482 1.045 RESID 815 (F): 5.300 -0.299 ----- 2.236 1.026 0.909 RESID 816 (M): -3.301 -0.451 ----- -1.472 -1.110 0.968 RESID 817 (S): -0.833 0.044 ----- -0.647 0.522 0.070 RESID 818 (R): 2.771 -0.026 ----- -0.327 0.264 -0.367 RESID 819 (E): 2.450 -0.098 ----- -0.902 1.545 0.328 RESID 820 (T): -2.841 0.271 ----- -2.930 0.673 0.141 RESID 821 (A): 3.611 0.361 ----- -0.202 1.978 0.397 RESID 822 (D): 0.774 -0.176 ----- 0.383 -1.799 0.391 RESID 823 (T): -2.219 -0.154 ----- 0.583 0.131 -0.109 RESID 824 (D): 0.040 0.047 ----- -0.284 -0.922 0.438 RESID 825 (T): 0.005 -0.107 ----- 0.319 -0.707 0.035 RESID 826 (A): 0.259 0.018 ----- -0.303 0.030 -0.050 RESID 827 (D): -0.941 0.209 ----- -1.753 0.245 -0.237 RESID 828 (Q): 2.356 0.125 ----- -0.621 0.012 0.405 RESID 829 (V): 1.483 -0.155 ----- 0.694 -0.144 0.524 RESID 830 (M): -2.098 -0.463 ----- 0.040 -0.135 -0.388 RESID 831 (A): 0.233 0.004 ----- -0.767 0.102 -0.786 RESID 832 (S): -1.018 0.091 ----- -0.331 0.185 0.282 RESID 833 (F): -0.064 0.081 ----- -1.825 0.267 0.450 RESID 834 (K): -0.419 -0.500 ----- 0.492 -0.079 0.129 RESID 835 (I): 0.905 -0.100 ----- -0.318 -0.652 0.029 RESID 836 (L): 3.419 -0.366 ----- 0.232 0.303 0.173 RESID 837 (A): -1.911 -0.972 ----- 2.649 0.773 -0.038 RESID 838 (G): -1.444 ----- ----- 0.173 ----- -0.705 RESID 839 (D): 3.803 -0.086 ----- -0.150 -0.295 0.275 RESID 840 (K): -0.937 -0.312 ----- 0.802 -1.098 -0.126 RESID 841 (N): 1.745 -0.280 ----- 0.626 -0.269 -0.093 RESID 842 (Y): -3.232 0.088 ----- -2.132 0.407 -0.735 RESID 843 (I): -4.397 0.509 ----- 0.403 0.591 -0.568 RESID 844 (T): 0.889 0.262 ----- 0.272 0.788 1.166 RESID 845 (M): 0.233 -0.186 ----- -0.212 0.914 -0.114 RESID 846 (D): -2.627 -0.087 ----- 0.409 -0.120 -0.058 RESID 847 (E): 1.515 -0.162 ----- 0.754 -0.118 0.258 RESID 848 (L): 0.686 -0.427 ----- 0.644 0.890 -0.330 RESID 849 (R): -4.521 -0.165 ----- 0.446 0.069 0.343 RESID 850 (R): 0.077 0.041 ----- -0.205 1.359 0.145 RESID 851 (E): -3.533 0.116 ----- -1.111 0.999 -0.083 RESID 852 (L): 0.300 0.050 ----- 0.175 0.792 0.329 RESID 854 (P): ----- -0.215 ----- 3.923 0.025 ----- RESID 855 (D): -3.493 0.049 ----- -0.292 -0.747 0.190 RESID 856 (Q): 2.811 0.314 ----- -0.119 1.515 -0.929 RESID 857 (A): 1.210 -0.216 ----- 0.630 -0.309 0.734 RESID 858 (E): -5.310 0.017 ----- -0.806 -0.952 0.402 RESID 859 (Y): 1.633 -0.148 ----- 0.072 0.870 -1.075 RESID 860 (C): -3.539 0.162 ----- 0.272 0.037 0.197 RESID 861 (I): -0.529 -0.169 ----- 0.173 1.112 0.201 RESID 862 (A): -3.126 0.207 ----- -0.582 0.620 -0.736 RESID 863 (R): 1.782 0.015 ----- 1.135 0.189 -0.002 RESID 864 (M): -1.070 0.622 ----- -1.405 3.647 -0.376 RESID 865 (A): 0.650 -1.081 ----- 0.054 -0.366 0.267 RESID 866 (P): ----- 0.001 ----- 0.345 -0.536 ----- RESID 867 (Y): -0.025 -0.490 ----- -1.087 2.420 0.012 RESID 869 (G): -3.619 ----- ----- 1.982 ----- -0.924 RESID 870 (P): ----- 0.002 ----- 0.318 -0.332 ----- RESID 871 (D): -3.530 -0.307 ----- -0.747 -1.698 0.989 RESID 872 (S): -2.926 -0.875 ----- 0.268 -0.997 -0.115 RESID 873 (V): -1.415 0.109 ----- -0.274 0.628 -1.386 RESID 874 (P): ----- -0.055 ----- -0.628 -0.168 ----- RESID 875 (G): 6.920 ----- ----- 1.256 ----- 0.605 RESID 876 (A): -3.821 -1.215 ----- 2.441 -0.496 -0.050 RESID 877 (L): 3.214 -0.198 ----- 0.318 -1.916 0.178 RESID 878 (D): -2.843 -0.160 ----- -0.752 -1.105 0.418 RESID 879 (Y): 1.768 0.353 ----- -0.263 -0.777 -0.615 RESID 880 (M): 1.674 0.944 ----- -1.779 0.143 0.039 RESID 881 (S): 0.449 0.196 ----- -0.745 0.959 -0.344 RESID 882 (F): -2.058 0.090 ----- -0.481 1.745 -0.208 RESID 883 (S): 5.786 0.405 ----- -3.336 1.800 -0.799 RESID 884 (T): -0.413 -0.411 ----- 1.332 -1.372 0.309 RESID 885 (A): 1.522 -0.476 ----- 0.152 -2.061 0.314 RESID 886 (L): 1.835 -1.566 ----- 1.599 -3.393 -0.082 RESID 887 (Y): 4.769 -0.522 ----- 1.552 -0.948 0.171 RESID 888 (G): 4.095 ----- ----- 0.433 ----- -0.133 RESID 889 (E): 0.692 0.043 ----- -1.071 0.865 -0.369 RESID 890 (S): 1.324 -0.246 ----- 1.133 0.729 0.684 RESID 891 (D): 2.014 0.065 ----- 0.902 0.075 -0.084 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 140 Average Difference: -0.337 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 157 Average Difference: 0.051 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 147 Average Difference: -0.083 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 137 Average Difference: 0.054 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 140 Average Difference: -0.132 +/- 0.559 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 126.454 -4.369 RESID 743 (I): HA 4.356 4.356 4.053 0.303 RESID 743 (I): CA 60.624 60.624 62.041 -1.417 RESID 743 (I): CB 39.023 39.023 39.194 -0.171 RESID 743 (I): H 8.122 8.122 8.076 0.046 RESID 744 (S): N 123.378 123.378 121.587 1.791 RESID 744 (S): HA 4.472 4.472 4.648 -0.176 RESID 744 (S): CA 57.581 57.581 57.493 0.088 RESID 744 (S): CB 65.276 65.276 64.164 1.112 RESID 744 (S): H 8.844 8.844 8.403 0.441 RESID 745 (Q): N 121.612 121.612 122.825 -1.213 RESID 745 (Q): HA 3.978 3.978 4.106 -0.128 RESID 745 (Q): CA 58.887 58.887 59.110 -0.223 RESID 745 (Q): CB 28.526 28.526 28.182 0.344 RESID 745 (Q): H 9.035 9.035 8.925 0.110 RESID 746 (E): N 118.618 118.618 118.026 0.592 RESID 746 (E): HA 4.034 4.034 4.133 -0.099 RESID 746 (E): CA 60.297 60.297 58.606 1.691 RESID 746 (E): CB 28.944 28.944 28.825 0.119 RESID 746 (E): H 8.718 8.718 8.644 0.074 RESID 747 (Q): N 120.436 120.436 119.913 0.523 RESID 747 (Q): HA 3.824 3.824 4.275 -0.451 RESID 747 (Q): CA 58.504 58.504 58.830 -0.326 RESID 747 (Q): CB 28.955 28.955 29.078 -0.123 RESID 747 (Q): H 7.821 7.821 7.999 -0.178 RESID 748 (M): N 119.174 119.174 117.579 1.595 RESID 748 (M): HA 4.228 4.228 4.516 -0.288 RESID 748 (M): CA 58.305 58.305 59.219 -0.915 RESID 748 (M): CB 30.922 30.922 32.191 -1.269 RESID 748 (M): H 8.477 8.477 8.443 0.034 RESID 749 (N): N 117.610 117.610 119.608 -1.998 RESID 749 (N): HA 4.505 4.505 4.441 0.064 RESID 749 (N): CA 55.962 55.962 56.847 -0.885 RESID 749 (N): CB 37.905 37.905 38.337 -0.432 RESID 749 (N): H 8.302 8.302 8.008 0.294 RESID 750 (E): N 122.737 122.737 120.352 2.385 RESID 750 (E): HA 4.246 4.246 4.055 0.191 RESID 750 (E): CA 59.525 59.525 58.751 0.775 RESID 750 (E): CB 29.409 29.409 29.008 0.401 RESID 750 (E): H 7.789 7.789 7.750 0.039 RESID 751 (F): N 120.358 120.358 121.474 -1.116 RESID 751 (F): HA 4.978 4.978 4.352 0.626 RESID 751 (F): CA 58.643 58.643 62.303 -3.660 RESID 751 (F): CB 37.478 37.478 38.831 -1.353 RESID 751 (F): H 8.772 8.772 8.326 0.446 RESID 752 (R): N 120.173 120.173 119.496 0.677 RESID 752 (R): HA 4.147 4.147 4.361 -0.214 RESID 752 (R): CA 56.801 56.801 59.885 -3.084 RESID 752 (R): CB 30.362 30.362 30.167 0.195 RESID 752 (R): H 8.990 8.990 8.758 0.232 RESID 753 (A): N 120.965 120.965 122.055 -1.090 RESID 753 (A): HA 4.255 4.255 4.214 0.041 RESID 753 (A): CA 55.425 55.425 55.196 0.229 RESID 753 (A): CB 18.012 18.012 18.206 -0.195 RESID 753 (A): H 8.136 8.136 8.573 -0.437 RESID 754 (S): N 115.350 115.350 115.896 -0.546 RESID 754 (S): HA 4.451 4.451 4.297 0.154 RESID 754 (S): CA 63.045 63.045 62.779 0.266 RESID 754 (S): CB 63.111 63.111 63.300 -0.188 RESID 754 (S): H 8.366 8.366 8.460 -0.094 RESID 755 (F): N 121.902 121.902 122.743 -0.841 RESID 755 (F): HA 3.986 3.986 4.285 -0.299 RESID 755 (F): CA 62.353 62.353 60.262 2.091 RESID 755 (F): CB 40.165 40.165 39.178 0.987 RESID 755 (F): H 8.498 8.498 8.258 0.240 RESID 756 (N): N 114.071 114.071 118.170 -4.099 RESID 756 (N): HA 4.530 4.530 3.699 0.831 RESID 756 (N): CA 55.804 55.804 55.375 0.429 RESID 756 (N): CB 37.933 37.933 38.568 -0.635 RESID 756 (N): H 8.722 8.722 8.322 0.400 RESID 757 (H): N 119.524 119.524 118.929 0.595 RESID 757 (H): HA 4.122 4.122 4.300 -0.178 RESID 757 (H): CA 59.470 59.470 59.811 -0.341 RESID 757 (H): CB 30.047 30.047 30.260 -0.213 RESID 757 (H): H 8.027 8.027 8.138 -0.111 RESID 758 (F): N 113.439 113.439 117.544 -4.105 RESID 758 (F): HA 4.107 4.107 4.432 -0.325 RESID 758 (F): CA 60.068 60.068 59.662 0.406 RESID 758 (F): CB 39.988 39.988 39.576 0.412 RESID 758 (F): H 7.322 7.322 8.110 -0.788 RESID 759 (D): N 121.632 121.632 119.778 1.854 RESID 759 (D): HA 4.616 4.616 4.730 -0.114 RESID 759 (D): CA 52.608 52.608 52.455 0.153 RESID 759 (D): CB 38.681 38.681 38.971 -0.290 RESID 759 (D): H 7.439 7.439 8.441 -1.002 RESID 760 (R): N 123.429 123.429 122.032 1.397 RESID 760 (R): HA 3.825 3.825 3.891 -0.066 RESID 760 (R): CA 58.631 58.631 57.227 1.404 RESID 760 (R): CB 30.073 30.073 30.011 0.062 RESID 760 (R): H 7.797 7.797 7.707 0.090 RESID 761 (D): N 115.027 115.027 117.777 -2.750 RESID 761 (D): HA 4.481 4.481 4.584 -0.103 RESID 761 (D): CA 52.478 52.478 53.811 -1.333 RESID 761 (D): CB 39.500 39.500 41.241 -1.741 RESID 761 (D): H 8.470 8.470 7.700 0.770 RESID 762 (H): N 117.442 117.442 116.404 1.038 RESID 762 (H): HA 4.237 4.237 4.371 -0.134 RESID 762 (H): CA 56.493 56.493 56.867 -0.374 RESID 762 (H): CB 26.581 26.581 27.001 -0.420 RESID 762 (H): H 7.716 7.716 7.640 0.076 RESID 763 (S): N 117.624 117.624 114.885 2.739 RESID 763 (S): HA 4.441 4.441 4.283 0.158 RESID 763 (S): CA 59.706 59.706 60.159 -0.453 RESID 763 (S): CB 65.228 65.228 64.103 1.125 RESID 763 (S): H 9.708 9.708 8.468 1.240 RESID 764 (G): N 117.320 117.320 110.062 7.258 RESID 764 (G): CA 45.759 45.759 46.098 -0.339 RESID 764 (G): H 11.185 11.185 9.462 1.723 RESID 765 (T): N 110.392 110.392 111.119 -0.727 RESID 765 (T): HA 5.197 5.197 5.272 -0.075 RESID 765 (T): CA 59.125 59.125 60.539 -1.414 RESID 765 (T): CB 73.022 73.022 72.129 0.893 RESID 765 (T): H 7.972 7.972 7.559 0.413 RESID 766 (L): N 117.658 117.658 118.892 -1.234 RESID 766 (L): HA 4.824 4.824 4.751 0.073 RESID 766 (L): CA 52.752 52.752 53.140 -0.388 RESID 766 (L): CB 45.213 45.213 46.697 -1.484 RESID 766 (L): H 8.589 8.589 8.428 0.161 RESID 767 (G): N 108.644 108.644 107.381 1.263 RESID 767 (G): CA 43.936 43.936 43.768 0.168 RESID 767 (G): H 8.601 8.601 8.566 0.035 RESID 768 (P): HA 4.281 4.281 4.411 -0.130 RESID 768 (P): CA 66.873 66.873 65.405 1.468 RESID 768 (P): CB 32.191 32.191 32.166 0.025 RESID 769 (E): N 115.170 115.170 119.720 -4.550 RESID 769 (E): HA 3.932 3.932 3.869 0.063 RESID 769 (E): CA 59.773 59.773 59.606 0.167 RESID 769 (E): CB 28.828 28.828 29.161 -0.333 RESID 769 (E): H 8.649 8.649 8.827 -0.178 RESID 770 (E): N 121.294 121.294 120.964 0.330 RESID 770 (E): HA 4.113 4.113 4.208 -0.095 RESID 770 (E): CA 59.618 59.618 59.330 0.288 RESID 770 (E): CB 30.303 30.303 29.122 1.181 RESID 770 (E): H 7.846 7.846 8.154 -0.308 RESID 771 (F): N 119.292 119.292 118.636 0.656 RESID 771 (F): HA 4.242 4.242 4.104 0.138 RESID 771 (F): CA 59.104 59.104 60.023 -0.919 RESID 771 (F): CB 38.726 38.726 38.823 -0.097 RESID 771 (F): H 8.876 8.876 8.409 0.467 RESID 772 (K): N 120.139 120.139 120.365 -0.226 RESID 772 (K): HA 3.176 3.176 3.943 -0.767 RESID 772 (K): CA 60.485 60.485 59.490 0.995 RESID 772 (K): CB 31.684 31.684 32.252 -0.568 RESID 772 (K): H 8.404 8.404 7.647 0.757 RESID 773 (A): N 118.856 118.856 121.538 -2.682 RESID 773 (A): HA 3.792 3.792 4.186 -0.394 RESID 773 (A): CA 54.967 54.967 54.309 0.658 RESID 773 (A): CB 17.946 17.946 18.352 -0.406 RESID 773 (A): H 7.180 7.180 8.073 -0.893 RESID 774 (C): N 121.600 121.600 117.911 3.689 RESID 774 (C): HA 3.186 3.186 3.027 0.159 RESID 774 (C): CA 61.579 61.579 61.480 0.099 RESID 774 (C): CB 26.030 26.030 26.656 -0.626 RESID 774 (C): H 7.731 7.731 7.513 0.218 RESID 775 (L): N 120.029 120.029 120.313 -0.284 RESID 775 (L): HA 3.839 3.839 3.558 0.281 RESID 775 (L): CA 58.349 58.349 57.499 0.850 RESID 775 (L): CB 40.528 40.528 41.421 -0.893 RESID 775 (L): H 8.353 8.353 7.144 1.209 RESID 776 (I): N 121.900 121.900 119.008 2.892 RESID 776 (I): HA 4.229 4.229 4.071 0.158 RESID 776 (I): CA 65.523 65.523 64.364 1.159 RESID 776 (I): CB 38.261 38.261 37.609 0.652 RESID 776 (I): H 8.405 8.405 7.457 0.948 RESID 777 (S): N 119.490 119.490 114.532 4.958 RESID 777 (S): HA 4.435 4.435 4.274 0.161 RESID 777 (S): CA 61.843 61.843 61.200 0.643 RESID 777 (S): CB 62.953 62.953 63.030 -0.077 RESID 777 (S): H 8.144 8.144 7.540 0.604 RESID 778 (L): N 122.142 122.142 118.676 3.466 RESID 778 (L): HA 4.642 4.642 4.515 0.127 RESID 778 (L): CA 55.077 55.077 55.286 -0.209 RESID 778 (L): CB 42.620 42.620 43.076 -0.456 RESID 778 (L): H 7.644 7.644 7.740 -0.096 RESID 779 (G): N 106.613 106.613 106.169 0.444 RESID 779 (G): CA 45.150 45.150 44.560 0.590 RESID 779 (G): H 7.982 7.982 7.580 0.402 RESID 780 (Y): N 121.620 121.620 119.233 2.387 RESID 780 (Y): HA 4.165 4.165 4.542 -0.377 RESID 780 (Y): CA 59.373 59.373 57.144 2.229 RESID 780 (Y): CB 38.394 38.394 39.630 -1.236 RESID 780 (Y): H 8.174 8.174 7.749 0.425 RESID 781 (D): N 124.225 124.225 125.550 -1.325 RESID 781 (D): HA 4.689 4.689 4.754 -0.065 RESID 781 (D): CA 53.565 53.565 53.612 -0.047 RESID 781 (D): CB 40.115 40.115 39.526 0.589 RESID 781 (D): H 8.650 8.650 8.938 -0.288 RESID 782 (I): N 123.492 123.492 120.646 2.846 RESID 782 (I): HA 4.249 4.249 4.277 -0.028 RESID 782 (I): CA 59.490 59.490 60.709 -1.219 RESID 782 (I): CB 38.425 38.425 37.889 0.536 RESID 782 (I): H 7.300 7.300 7.748 -0.448 RESID 783 (G): N 113.404 113.404 114.427 -1.023 RESID 783 (G): CA 44.630 44.630 45.075 -0.445 RESID 783 (G): H 8.345 8.345 8.925 -0.580 RESID 784 (N): N 119.115 119.115 117.298 1.817 RESID 784 (N): HA 4.928 4.928 4.272 0.656 RESID 784 (N): CA 52.055 52.055 53.995 -1.940 RESID 784 (N): CB 37.467 37.467 38.064 -0.597 RESID 784 (N): H 8.476 8.476 8.380 0.096 RESID 785 (D): N 119.675 119.675 119.124 0.551 RESID 785 (D): HA 4.820 4.820 4.809 0.011 RESID 785 (D): CA 52.365 52.365 52.640 -0.275 RESID 785 (D): CB 39.736 39.736 41.323 -1.587 RESID 785 (D): H 8.081 8.081 8.259 -0.178 RESID 786 (P): HA 4.306 4.306 4.316 -0.010 RESID 786 (P): CA 66.213 66.213 65.083 1.130 RESID 786 (P): CB 31.980 31.980 32.070 -0.090 RESID 787 (Q): N 118.154 118.154 118.830 -0.676 RESID 787 (Q): HA 4.178 4.178 4.296 -0.118 RESID 787 (Q): CA 59.433 59.433 58.248 1.185 RESID 787 (Q): CB 27.668 27.668 27.476 0.192 RESID 787 (Q): H 8.413 8.413 8.700 -0.287 RESID 788 (G): N 113.343 113.343 109.474 3.869 RESID 788 (G): CA 47.451 47.451 46.938 0.513 RESID 788 (G): H 8.644 8.644 8.429 0.215 RESID 789 (E): N 121.232 121.232 121.961 -0.729 RESID 789 (E): HA 4.161 4.161 4.153 0.008 RESID 789 (E): CA 59.433 59.433 59.827 -0.394 RESID 789 (E): CB 29.641 29.641 29.528 0.113 RESID 789 (E): H 8.539 8.539 8.512 0.026 RESID 790 (A): N 122.805 122.805 121.282 1.523 RESID 790 (A): HA 4.273 4.273 4.111 0.162 RESID 790 (A): CA 54.948 54.948 55.126 -0.178 RESID 790 (A): CB 17.901 17.901 18.413 -0.512 RESID 790 (A): H 8.035 8.035 7.543 0.492 RESID 791 (E): N 122.504 122.504 116.094 6.410 RESID 791 (E): HA 4.749 4.749 4.188 0.561 RESID 791 (E): CA 58.467 58.467 57.650 0.817 RESID 791 (E): CB 28.579 28.579 29.966 -1.387 RESID 791 (E): H 8.309 8.309 7.581 0.728 RESID 792 (F): N 119.966 119.966 122.394 -2.428 RESID 792 (F): HA 4.198 4.198 4.162 0.036 RESID 792 (F): CA 61.619 61.619 60.838 0.781 RESID 792 (F): CB 38.465 38.465 39.027 -0.562 RESID 792 (F): H 8.835 8.835 8.675 0.160 RESID 793 (A): N 119.978 119.978 121.440 -1.462 RESID 793 (A): HA 3.906 3.906 3.621 0.285 RESID 793 (A): CA 55.020 55.020 54.886 0.134 RESID 793 (A): CB 17.636 17.636 18.139 -0.503 RESID 793 (A): H 8.147 8.147 8.543 -0.396 RESID 794 (R): N 121.286 121.286 117.526 3.760 RESID 794 (R): HA 3.937 3.937 4.099 -0.162 RESID 794 (R): CA 59.636 59.636 57.650 1.986 RESID 794 (R): CB 30.257 30.257 29.797 0.460 RESID 794 (R): H 7.953 7.953 7.397 0.556 RESID 795 (I): N 121.594 121.594 121.071 0.523 RESID 795 (I): HA 3.311 3.311 3.476 -0.165 RESID 795 (I): CA 66.176 66.176 65.010 1.166 RESID 795 (I): CB 38.334 38.334 37.740 0.594 RESID 795 (I): H 8.091 8.091 7.598 0.493 RESID 796 (M): N 118.593 118.593 117.556 1.037 RESID 796 (M): HA 4.266 4.266 4.065 0.201 RESID 796 (M): CA 56.204 56.204 59.074 -2.870 RESID 796 (M): CB 29.453 29.453 31.823 -2.370 RESID 796 (M): H 8.543 8.543 8.173 0.370 RESID 797 (S): N 114.792 114.792 113.772 1.020 RESID 797 (S): HA 4.131 4.131 4.254 -0.123 RESID 797 (S): CA 61.233 61.233 61.323 -0.090 RESID 797 (S): CB 63.017 63.017 63.019 -0.002 RESID 797 (S): H 7.740 7.740 7.369 0.371 RESID 798 (I): N 121.041 121.041 119.743 1.298 RESID 798 (I): HA 3.869 3.869 3.999 -0.130 RESID 798 (I): CA 63.939 63.939 63.656 0.283 RESID 798 (I): CB 38.891 38.891 39.044 -0.153 RESID 798 (I): H 7.352 7.352 7.592 -0.240 RESID 799 (V): N 110.418 110.418 111.834 -1.416 RESID 799 (V): HA 4.211 4.211 3.995 0.216 RESID 799 (V): CA 63.184 63.184 63.362 -0.178 RESID 799 (V): CB 32.410 32.410 32.467 -0.057 RESID 799 (V): H 7.806 7.806 7.874 -0.068 RESID 800 (D): N 119.703 119.703 118.960 0.743 RESID 800 (D): HA 5.257 5.257 5.025 0.232 RESID 800 (D): CA 51.735 51.735 51.881 -0.146 RESID 800 (D): CB 41.334 41.334 41.262 0.072 RESID 800 (D): H 8.124 8.124 7.482 0.642 RESID 801 (P): HA 4.360 4.360 4.585 -0.225 RESID 801 (P): CA 65.035 65.035 64.134 0.901 RESID 801 (P): CB 31.897 31.897 32.105 -0.208 RESID 802 (N): N 115.156 115.156 116.492 -1.336 RESID 802 (N): HA 4.779 4.779 4.667 0.112 RESID 802 (N): CA 53.228 53.228 53.047 0.181 RESID 802 (N): CB 38.214 38.214 38.748 -0.534 RESID 802 (N): H 8.967 8.967 7.934 1.033 RESID 803 (R): N 117.568 117.568 115.589 1.979 RESID 803 (R): HA 3.849 3.849 4.144 -0.295 RESID 803 (R): CA 56.976 56.976 56.389 0.587 RESID 803 (R): CB 26.440 26.440 26.760 -0.320 RESID 803 (R): H 8.013 8.013 7.735 0.278 RESID 804 (L): N 122.899 122.899 119.915 2.984 RESID 804 (L): HA 4.212 4.212 4.207 0.005 RESID 804 (L): CA 56.161 56.161 55.862 0.299 RESID 804 (L): CB 42.888 42.888 42.217 0.671 RESID 804 (L): H 10.338 10.338 8.875 1.463 RESID 805 (G): N 110.909 110.909 106.809 4.100 RESID 805 (G): CA 45.281 45.281 45.563 -0.282 RESID 805 (G): H 10.955 10.955 8.995 1.960 RESID 806 (V): N 111.683 111.683 114.023 -2.340 RESID 806 (V): HA 4.583 4.583 5.084 -0.501 RESID 806 (V): CA 59.415 59.415 59.944 -0.528 RESID 806 (V): CB 36.303 36.303 35.550 0.753 RESID 806 (V): H 6.806 6.806 7.364 -0.558 RESID 807 (V): N 123.649 123.649 119.771 3.878 RESID 807 (V): HA 4.186 4.186 4.318 -0.132 RESID 807 (V): CA 61.680 61.680 60.458 1.222 RESID 807 (V): CB 32.903 32.903 35.453 -2.550 RESID 807 (V): H 9.156 9.156 8.798 0.358 RESID 808 (T): N 116.404 116.404 119.063 -2.659 RESID 808 (T): HA 4.782 4.782 4.724 0.058 RESID 808 (T): CA 62.526 62.526 59.949 2.577 RESID 808 (T): CB 69.707 69.707 70.734 -1.027 RESID 808 (T): H 7.948 7.948 8.263 -0.315 RESID 809 (F): N 121.514 121.514 124.677 -3.163 RESID 809 (F): HA 3.502 3.502 4.462 -0.960 RESID 809 (F): CA 61.778 61.778 62.679 -0.901 RESID 809 (F): CB 38.435 38.435 39.021 -0.586 RESID 809 (F): H 8.528 8.528 8.402 0.126 RESID 810 (Q): N 116.869 116.869 118.378 -1.509 RESID 810 (Q): HA 3.621 3.621 3.674 -0.053 RESID 810 (Q): CA 58.548 58.548 57.986 0.562 RESID 810 (Q): CB 28.397 28.397 27.953 0.444 RESID 810 (Q): H 8.638 8.638 8.264 0.374 RESID 811 (A): N 121.318 121.318 122.632 -1.314 RESID 811 (A): HA 4.148 4.148 3.993 0.155 RESID 811 (A): CA 55.089 55.089 54.559 0.529 RESID 811 (A): CB 19.240 19.240 18.617 0.623 RESID 811 (A): H 7.795 7.795 7.574 0.222 RESID 812 (F): N 119.498 119.498 116.605 2.893 RESID 812 (F): HA 4.177 4.177 3.811 0.366 RESID 812 (F): CA 60.497 60.497 59.386 1.111 RESID 812 (F): CB 39.026 39.026 38.623 0.403 RESID 812 (F): H 8.093 8.093 7.597 0.496 RESID 813 (I): N 119.554 119.554 118.165 1.389 RESID 813 (I): HA 3.145 3.145 2.624 0.521 RESID 813 (I): CA 62.176 62.176 62.859 -0.683 RESID 813 (I): CB 35.790 35.790 35.657 0.133 RESID 813 (I): H 8.316 8.316 6.486 1.830 RESID 814 (D): N 123.772 123.772 119.925 3.847 RESID 814 (D): HA 4.240 4.240 4.202 0.038 RESID 814 (D): CA 57.903 57.903 57.571 0.333 RESID 814 (D): CB 40.242 40.242 40.826 -0.584 RESID 814 (D): H 8.434 8.434 7.304 1.130 RESID 815 (F): N 121.079 121.079 116.517 4.562 RESID 815 (F): HA 4.173 4.173 4.567 -0.394 RESID 815 (F): CA 61.125 61.125 58.817 2.308 RESID 815 (F): CB 39.292 39.292 38.361 0.931 RESID 815 (F): H 7.904 7.904 7.059 0.845 RESID 816 (M): N 117.231 117.231 121.216 -3.985 RESID 816 (M): HA 3.864 3.864 4.669 -0.805 RESID 816 (M): CA 55.934 55.934 56.739 -0.805 RESID 816 (M): CB 30.451 30.451 31.422 -0.971 RESID 816 (M): H 8.270 8.270 7.291 0.979 RESID 817 (S): N 114.308 114.308 115.514 -1.206 RESID 817 (S): HA 4.209 4.209 4.129 0.080 RESID 817 (S): CA 60.410 60.410 61.758 -1.348 RESID 817 (S): CB 63.328 63.328 62.813 0.515 RESID 817 (S): H 8.100 8.100 7.840 0.260 RESID 818 (R): N 121.459 121.459 118.996 2.463 RESID 818 (R): HA 4.164 4.164 4.162 0.002 RESID 818 (R): CA 57.468 57.468 59.121 -1.653 RESID 818 (R): CB 30.385 30.385 30.439 -0.054 RESID 818 (R): H 7.329 7.329 7.675 -0.346 RESID 819 (E): N 119.944 119.944 118.488 1.456 RESID 819 (E): HA 4.164 4.164 4.210 -0.046 RESID 819 (E): CA 57.468 57.468 58.694 -1.226 RESID 819 (E): CB 30.526 30.526 29.520 1.006 RESID 819 (E): H 8.059 8.059 7.706 0.353 RESID 820 (T): N 112.658 112.658 113.436 -0.778 RESID 820 (T): HA 4.309 4.309 4.252 0.057 RESID 820 (T): CA 62.191 62.191 64.205 -2.014 RESID 820 (T): CB 69.877 69.877 69.331 0.546 RESID 820 (T): H 7.789 7.789 7.995 -0.206 RESID 821 (A): N 126.145 126.145 122.277 3.868 RESID 821 (A): HA 4.332 4.332 3.955 0.377 RESID 821 (A): CA 52.816 52.816 52.732 0.084 RESID 821 (A): CB 19.459 19.459 16.769 2.690 RESID 821 (A): H 8.003 8.003 7.622 0.381 RESID 822 (D): N 120.003 120.003 115.294 4.709 RESID 822 (D): HA 4.642 4.642 4.331 0.311 RESID 822 (D): CA 54.439 54.439 55.633 -1.194 RESID 822 (D): CB 40.866 40.866 39.547 1.319 RESID 822 (D): H 8.330 8.330 8.129 0.201 RESID 823 (T): N 114.181 114.181 111.308 2.873 RESID 823 (T): HA 4.304 4.304 4.219 0.085 RESID 823 (T): CA 62.284 62.284 62.505 -0.221 RESID 823 (T): CB 69.738 69.738 69.692 0.046 RESID 823 (T): H 8.093 8.093 7.536 0.557 RESID 824 (D): N 123.285 123.285 125.275 -1.990 RESID 824 (D): HA 4.651 4.651 5.223 -0.572 RESID 824 (D): CA 54.595 54.595 52.106 2.489 RESID 824 (D): CB 41.145 41.145 44.059 -2.914 RESID 824 (D): H 8.426 8.426 8.542 -0.116 RESID 825 (T): N 114.970 114.970 116.131 -1.161 RESID 825 (T): HA 4.313 4.313 4.142 0.171 RESID 825 (T): CA 62.329 62.329 64.416 -2.087 RESID 825 (T): CB 69.541 69.541 69.092 0.449 RESID 825 (T): H 8.157 8.157 8.349 -0.192 RESID 826 (A): N 124.991 124.991 123.378 1.613 RESID 826 (A): HA 4.201 4.201 4.155 0.046 RESID 826 (A): CA 54.473 54.473 54.678 -0.205 RESID 826 (A): CB 18.696 18.696 18.424 0.272 RESID 826 (A): H 8.374 8.374 8.775 -0.401 RESID 827 (D): N 117.795 117.795 118.193 -0.398 RESID 827 (D): HA 4.462 4.462 4.309 0.153 RESID 827 (D): CA 56.151 56.151 57.485 -1.334 RESID 827 (D): CB 40.929 40.929 40.893 0.036 RESID 827 (D): H 8.255 8.255 7.926 0.329 RESID 828 (Q): N 120.646 120.646 118.751 1.895 RESID 828 (Q): HA 4.121 4.121 3.993 0.128 RESID 828 (Q): CA 57.950 57.950 58.686 -0.736 RESID 828 (Q): CB 28.586 28.586 28.641 -0.055 RESID 828 (Q): H 8.086 8.086 7.579 0.507 RESID 829 (V): N 120.933 120.933 119.824 1.109 RESID 829 (V): HA 3.551 3.551 3.530 0.021 RESID 829 (V): CA 65.321 65.321 65.026 0.295 RESID 829 (V): CB 31.750 31.750 31.827 -0.077 RESID 829 (V): H 8.048 8.048 7.454 0.594 RESID 830 (M): N 119.386 119.386 120.777 -1.391 RESID 830 (M): HA 4.030 4.030 4.369 -0.339 RESID 830 (M): CA 58.013 58.013 59.023 -1.010 RESID 830 (M): CB 32.110 32.110 32.469 -0.359 RESID 830 (M): H 8.088 8.088 7.802 0.286 RESID 831 (A): N 121.027 121.027 121.095 -0.068 RESID 831 (A): HA 4.075 4.075 3.997 0.078 RESID 831 (A): CA 54.619 54.619 55.312 -0.693 RESID 831 (A): CB 18.126 18.126 17.935 0.191 RESID 831 (A): H 7.829 7.829 8.494 -0.665 RESID 832 (S): N 114.314 114.314 114.696 -0.382 RESID 832 (S): HA 4.181 4.181 4.115 0.066 RESID 832 (S): CA 61.039 61.039 61.512 -0.473 RESID 832 (S): CB 62.671 62.671 62.834 -0.163 RESID 832 (S): H 7.711 7.711 7.717 -0.006 RESID 833 (F): N 121.898 121.898 120.023 1.875 RESID 833 (F): HA 4.230 4.230 4.171 0.059 RESID 833 (F): CA 58.434 58.434 59.821 -1.387 RESID 833 (F): CB 38.249 38.249 37.998 0.251 RESID 833 (F): H 7.717 7.717 7.636 0.081 RESID 834 (K): N 118.752 118.752 119.799 -1.047 RESID 834 (K): HA 3.622 3.622 3.978 -0.356 RESID 834 (K): CA 59.425 59.425 59.431 -0.006 RESID 834 (K): CB 32.184 32.184 32.291 -0.108 RESID 834 (K): H 7.844 7.844 8.037 -0.193 RESID 835 (I): N 118.528 118.528 117.633 0.895 RESID 835 (I): HA 3.770 3.770 3.802 -0.032 RESID 835 (I): CA 63.719 63.719 64.324 -0.605 RESID 835 (I): CB 37.906 37.906 38.436 -0.530 RESID 835 (I): H 7.311 7.311 7.317 -0.006 RESID 836 (L): N 121.176 121.176 117.078 4.098 RESID 836 (L): HA 3.990 3.990 4.374 -0.384 RESID 836 (L): CA 57.166 57.166 56.908 0.258 RESID 836 (L): CB 42.496 42.496 41.739 0.757 RESID 836 (L): H 7.617 7.617 7.284 0.333 RESID 837 (A): N 119.189 119.189 121.210 -2.021 RESID 837 (A): HA 3.924 3.924 4.244 -0.320 RESID 837 (A): CA 53.417 53.417 53.014 0.403 RESID 837 (A): CB 19.392 19.392 17.799 1.593 RESID 837 (A): H 8.092 8.092 8.597 -0.505 RESID 838 (G): N 106.965 106.965 107.972 -1.007 RESID 838 (G): CA 47.029 47.029 47.129 -0.100 RESID 838 (G): H 7.667 7.667 8.159 -0.492 RESID 839 (D): N 122.392 122.392 120.319 2.073 RESID 839 (D): HA 4.517 4.517 4.567 -0.050 RESID 839 (D): CA 54.581 54.581 55.549 -0.968 RESID 839 (D): CB 40.584 40.584 41.131 -0.547 RESID 839 (D): H 8.703 8.703 8.100 0.603 RESID 840 (K): N 117.603 117.603 116.580 1.023 RESID 840 (K): HA 4.332 4.332 4.632 -0.300 RESID 840 (K): CA 55.967 55.967 54.532 1.435 RESID 840 (K): CB 33.751 33.751 35.029 -1.278 RESID 840 (K): H 7.592 7.592 8.056 -0.464 RESID 841 (N): N 116.654 116.654 116.894 -0.240 RESID 841 (N): HA 4.642 4.642 5.019 -0.377 RESID 841 (N): CA 53.696 53.696 52.754 0.942 RESID 841 (N): CB 39.256 39.256 39.366 -0.110 RESID 841 (N): H 8.689 8.689 8.775 -0.086 RESID 842 (Y): N 112.231 112.231 113.914 -1.683 RESID 842 (Y): HA 5.013 5.013 4.959 0.054 RESID 842 (Y): CA 55.133 55.133 57.208 -2.075 RESID 842 (Y): CB 40.628 40.628 38.939 1.689 RESID 842 (Y): H 6.638 6.638 7.259 -0.621 RESID 843 (I): N 115.455 115.455 119.118 -3.663 RESID 843 (I): HA 4.800 4.800 4.514 0.286 RESID 843 (I): CA 59.462 59.462 58.868 0.594 RESID 843 (I): CB 43.469 43.469 42.767 0.702 RESID 843 (I): H 8.626 8.626 9.094 -0.468 RESID 844 (T): N 117.140 117.140 116.189 0.951 RESID 844 (T): HA 5.393 5.393 5.281 0.112 RESID 844 (T): CA 60.380 60.380 59.691 0.690 RESID 844 (T): CB 71.475 71.475 71.323 0.152 RESID 844 (T): H 9.329 9.329 8.868 0.461 RESID 845 (M): N 119.879 119.879 119.662 0.217 RESID 845 (M): HA 3.852 3.852 4.031 -0.179 RESID 845 (M): CA 60.389 60.389 60.335 0.054 RESID 845 (M): CB 33.110 33.110 32.438 0.672 RESID 845 (M): H 8.555 8.555 8.673 -0.118 RESID 846 (D): N 116.360 116.360 119.022 -2.662 RESID 846 (D): HA 4.310 4.310 4.412 -0.102 RESID 846 (D): CA 57.489 57.489 57.822 -0.333 RESID 846 (D): CB 40.672 40.672 40.244 0.428 RESID 846 (D): H 8.375 8.375 8.447 -0.072 RESID 847 (E): N 120.575 120.575 119.673 0.902 RESID 847 (E): HA 3.886 3.886 4.038 -0.152 RESID 847 (E): CA 59.754 59.754 59.065 0.689 RESID 847 (E): CB 29.757 29.757 29.785 -0.028 RESID 847 (E): H 7.852 7.852 7.586 0.266 RESID 848 (L): N 118.753 118.753 117.638 1.115 RESID 848 (L): HA 3.860 3.860 4.209 -0.349 RESID 848 (L): CA 58.683 58.683 58.174 0.509 RESID 848 (L): CB 42.524 42.524 41.401 1.123 RESID 848 (L): H 7.834 7.834 8.032 -0.198 RESID 849 (R): N 113.976 113.976 118.510 -4.534 RESID 849 (R): HA 3.960 3.960 4.152 -0.192 RESID 849 (R): CA 58.596 58.596 58.234 0.362 RESID 849 (R): CB 30.145 30.145 30.122 0.023 RESID 849 (R): H 8.055 8.055 7.691 0.364 RESID 850 (R): N 118.184 118.184 118.636 -0.452 RESID 850 (R): HA 4.231 4.231 4.211 0.020 RESID 850 (R): CA 58.379 58.379 58.312 0.067 RESID 850 (R): CB 31.113 31.113 29.545 1.568 RESID 850 (R): H 7.739 7.739 7.845 -0.106 RESID 851 (E): N 115.550 115.550 118.789 -3.239 RESID 851 (E): HA 4.380 4.380 4.268 0.112 RESID 851 (E): CA 56.994 56.994 58.251 -1.257 RESID 851 (E): CB 31.685 31.685 30.776 0.909 RESID 851 (E): H 7.591 7.591 7.621 -0.030 RESID 852 (L): N 119.170 119.170 119.926 -0.756 RESID 852 (L): HA 4.926 4.926 4.867 0.059 RESID 852 (L): CA 52.291 52.291 52.141 0.150 RESID 852 (L): CB 42.638 42.638 41.857 0.781 RESID 852 (L): H 7.891 7.891 7.641 0.250 RESID 854 (P): HA 4.305 4.305 4.600 -0.295 RESID 854 (P): CA 66.402 66.402 62.659 3.743 RESID 854 (P): CB 32.324 32.324 32.215 0.109 RESID 855 (D): N 114.853 114.853 118.447 -3.594 RESID 855 (D): HA 4.379 4.379 4.319 0.060 RESID 855 (D): CA 57.058 57.058 57.128 -0.070 RESID 855 (D): CB 39.239 39.239 39.903 -0.664 RESID 855 (D): H 8.796 8.796 8.614 0.182 RESID 856 (Q): N 121.513 121.513 118.440 3.073 RESID 856 (Q): HA 4.240 4.240 3.886 0.354 RESID 856 (Q): CA 58.384 58.384 58.435 -0.051 RESID 856 (Q): CB 29.343 29.343 27.842 1.501 RESID 856 (Q): H 7.471 7.471 8.357 -0.886 RESID 857 (A): N 122.821 122.821 121.779 1.042 RESID 857 (A): HA 3.830 3.830 4.043 -0.213 RESID 857 (A): CA 56.405 56.405 55.712 0.693 RESID 857 (A): CB 17.984 17.984 18.238 -0.254 RESID 857 (A): H 8.889 8.889 8.364 0.525 RESID 858 (E): N 114.091 114.091 119.480 -5.389 RESID 858 (E): HA 4.056 4.056 4.101 -0.045 RESID 858 (E): CA 58.781 58.781 59.368 -0.588 RESID 858 (E): CB 28.667 28.667 29.654 -0.987 RESID 858 (E): H 8.143 8.143 7.686 0.457 RESID 859 (Y): N 120.670 120.670 119.304 1.366 RESID 859 (Y): HA 4.127 4.127 4.251 -0.124 RESID 859 (Y): CA 61.148 61.148 60.857 0.291 RESID 859 (Y): CB 38.738 38.738 37.939 0.799 RESID 859 (Y): H 7.708 7.708 8.579 -0.871 RESID 860 (C): N 115.848 115.848 118.706 -2.858 RESID 860 (C): HA 4.188 4.188 4.004 0.184 RESID 860 (C): CA 64.438 64.438 64.223 0.215 RESID 860 (C): CB 27.465 27.465 27.365 0.100 RESID 860 (C): H 8.119 8.119 8.061 0.058 RESID 861 (I): N 120.124 120.124 120.807 -0.683 RESID 861 (I): HA 3.364 3.364 3.551 -0.187 RESID 861 (I): CA 65.732 65.732 65.824 -0.092 RESID 861 (I): CB 38.722 38.722 37.754 0.968 RESID 861 (I): H 8.451 8.451 8.334 0.117 RESID 862 (A): N 116.691 116.691 120.797 -4.106 RESID 862 (A): HA 4.250 4.250 3.806 0.444 RESID 862 (A): CA 53.428 53.428 54.494 -1.066 RESID 862 (A): CB 19.075 19.075 18.273 0.802 RESID 862 (A): H 7.304 7.304 8.137 -0.833 RESID 863 (R): N 117.259 117.259 116.159 1.100 RESID 863 (R): HA 4.292 4.292 4.252 0.040 RESID 863 (R): CA 56.439 56.439 55.701 0.738 RESID 863 (R): CB 31.458 31.458 30.787 0.671 RESID 863 (R): H 7.357 7.357 7.248 0.109 RESID 864 (M): N 117.570 117.570 118.369 -0.799 RESID 864 (M): HA 4.598 4.598 4.162 0.436 RESID 864 (M): CA 55.180 55.180 56.204 -1.024 RESID 864 (M): CB 37.428 37.428 34.074 3.354 RESID 864 (M): H 7.147 7.147 7.612 -0.465 RESID 865 (A): N 124.616 124.616 123.810 0.806 RESID 865 (A): HA 3.933 3.933 5.025 -1.092 RESID 865 (A): CA 49.280 49.280 49.232 0.048 RESID 865 (A): CB 18.649 18.649 19.216 -0.567 RESID 865 (A): H 8.548 8.548 8.375 0.173 RESID 866 (P): HA 4.519 4.519 4.523 -0.004 RESID 866 (P): CA 62.821 62.821 62.505 0.316 RESID 866 (P): CB 31.991 31.991 32.364 -0.373 RESID 867 (Y): N 122.454 122.454 123.250 -0.796 RESID 867 (Y): HA 4.155 4.155 4.626 -0.471 RESID 867 (Y): CA 56.951 56.951 57.633 -0.682 RESID 867 (Y): CB 43.347 43.347 40.703 2.644 RESID 867 (Y): H 8.127 8.127 8.188 -0.061 RESID 869 (G): N 105.881 105.881 109.578 -3.697 RESID 869 (G): CA 45.090 45.090 42.964 2.126 RESID 869 (G): H 5.440 5.440 6.480 -1.040 RESID 870 (P): HA 4.361 4.361 4.342 0.019 RESID 870 (P): CA 64.841 64.841 64.210 0.631 RESID 870 (P): CB 31.630 31.630 31.973 -0.343 RESID 871 (D): N 116.217 116.217 119.219 -3.002 RESID 871 (D): HA 4.636 4.636 4.885 -0.249 RESID 871 (D): CA 52.950 52.950 52.626 0.324 RESID 871 (D): CB 39.150 39.150 41.384 -2.234 RESID 871 (D): H 9.263 9.263 8.095 1.168 RESID 872 (S): N 112.352 112.352 115.511 -3.159 RESID 872 (S): HA 3.530 3.530 4.389 -0.859 RESID 872 (S): CA 59.184 59.184 58.565 0.619 RESID 872 (S): CB 63.286 63.286 63.905 -0.619 RESID 872 (S): H 7.487 7.487 7.591 -0.104 RESID 873 (V): N 113.588 113.588 115.860 -2.272 RESID 873 (V): HA 4.753 4.753 4.666 0.087 RESID 873 (V): CA 58.068 58.068 58.328 -0.260 RESID 873 (V): CB 32.917 32.917 32.160 0.757 RESID 873 (V): H 6.411 6.411 7.787 -1.376 RESID 874 (P): HA 4.330 4.330 4.359 -0.029 RESID 874 (P): CA 64.310 64.310 64.965 -0.655 RESID 874 (P): CB 31.623 31.623 31.808 -0.185 RESID 875 (G): N 112.109 112.109 105.221 6.888 RESID 875 (G): CA 45.492 45.492 44.182 1.310 RESID 875 (G): H 8.798 8.798 8.220 0.578 RESID 876 (A): N 120.267 120.267 124.084 -3.817 RESID 876 (A): HA 4.137 4.137 5.221 -1.084 RESID 876 (A): CA 53.263 53.263 50.896 2.367 RESID 876 (A): CB 20.554 20.554 20.846 -0.292 RESID 876 (A): H 7.762 7.762 7.758 0.004 RESID 877 (L): N 125.696 125.696 122.946 2.750 RESID 877 (L): HA 4.804 4.804 5.040 -0.236 RESID 877 (L): CA 54.292 54.292 53.960 0.332 RESID 877 (L): CB 44.841 44.841 46.641 -1.800 RESID 877 (L): H 9.598 9.598 9.365 0.233 RESID 878 (D): N 119.836 119.836 123.178 -3.342 RESID 878 (D): HA 4.919 4.919 5.061 -0.142 RESID 878 (D): CA 52.130 52.130 52.851 -0.721 RESID 878 (D): CB 40.798 40.798 41.840 -1.042 RESID 878 (D): H 9.028 9.028 8.661 0.367 RESID 879 (Y): N 126.600 126.600 125.493 1.107 RESID 879 (Y): HA 4.618 4.618 4.239 0.379 RESID 879 (Y): CA 59.557 59.557 59.814 -0.257 RESID 879 (Y): CB 37.524 37.524 38.047 -0.523 RESID 879 (Y): H 7.454 7.454 8.152 -0.698 RESID 880 (M): N 119.910 119.910 118.756 1.154 RESID 880 (M): HA 4.619 4.619 3.662 0.957 RESID 880 (M): CA 56.205 56.205 57.770 -1.565 RESID 880 (M): CB 32.338 32.338 31.884 0.454 RESID 880 (M): H 7.620 7.620 7.449 0.171 RESID 881 (S): N 114.353 114.353 113.670 0.683 RESID 881 (S): HA 4.501 4.501 4.392 0.109 RESID 881 (S): CA 58.957 58.957 59.240 -0.283 RESID 881 (S): CB 64.284 64.284 63.141 1.143 RESID 881 (S): H 7.721 7.721 7.965 -0.244 RESID 882 (F): N 122.746 122.746 123.997 -1.251 RESID 882 (F): HA 4.749 4.749 4.631 0.118 RESID 882 (F): CA 59.451 59.451 60.087 -0.636 RESID 882 (F): CB 40.296 40.296 38.519 1.777 RESID 882 (F): H 7.386 7.386 7.753 -0.367 RESID 883 (S): N 120.214 120.214 114.288 5.926 RESID 883 (S): HA 4.338 4.338 3.879 0.459 RESID 883 (S): CA 57.455 57.455 61.013 -3.558 RESID 883 (S): CB 64.684 64.684 63.050 1.634 RESID 883 (S): H 7.464 7.464 8.588 -1.124 RESID 884 (T): N 110.671 110.671 109.479 1.192 RESID 884 (T): HA 4.008 4.008 4.415 -0.407 RESID 884 (T): CA 63.367 63.367 61.609 1.758 RESID 884 (T): CB 69.088 69.088 70.898 -1.810 RESID 884 (T): H 7.993 7.993 7.862 0.131 RESID 885 (A): N 125.453 125.453 123.805 1.648 RESID 885 (A): HA 4.270 4.270 4.769 -0.499 RESID 885 (A): CA 52.160 52.160 52.119 0.041 RESID 885 (A): CB 19.310 19.310 21.165 -1.855 RESID 885 (A): H 7.905 7.905 7.512 0.393 RESID 886 (L): N 120.791 120.791 117.456 3.335 RESID 886 (L): HA 4.047 4.047 5.604 -1.557 RESID 886 (L): CA 55.496 55.496 53.769 1.727 RESID 886 (L): CB 42.339 42.339 45.247 -2.908 RESID 886 (L): H 8.087 8.087 8.200 -0.113 RESID 887 (Y): N 121.620 121.620 116.578 5.042 RESID 887 (Y): HA 4.403 4.403 5.033 -0.630 RESID 887 (Y): CA 58.794 58.794 57.006 1.788 RESID 887 (Y): CB 38.621 38.621 39.703 -1.082 RESID 887 (Y): H 8.272 8.272 8.092 0.180 RESID 888 (G): N 112.443 112.443 110.591 1.852 RESID 888 (G): CA 45.195 45.195 44.425 0.770 RESID 888 (G): H 8.087 8.087 7.465 0.622 RESID 889 (E): N 120.272 120.272 119.132 1.140 RESID 889 (E): HA 4.295 4.295 4.184 0.111 RESID 889 (E): CA 56.593 56.593 56.815 -0.222 RESID 889 (E): CB 30.601 30.601 30.255 0.346 RESID 889 (E): H 7.991 7.991 7.314 0.677 RESID 890 (S): N 116.330 116.330 118.165 -1.835 RESID 890 (S): HA 4.452 4.452 4.647 -0.195 RESID 890 (S): CA 58.334 58.334 58.322 0.013 RESID 890 (S): CB 64.174 64.174 63.524 0.650 RESID 890 (S): H 8.325 8.325 8.603 -0.278 RESID 891 (D): N 122.987 122.987 121.297 1.690 RESID 891 (D): HA 4.652 4.652 4.806 -0.154 RESID 891 (D): CA 54.534 54.534 54.239 0.295 RESID 891 (D): CB 40.981 40.981 41.187 -0.206 RESID 891 (D): H 8.387 8.387 8.476 -0.089 N HA C CA CB H RESID 744 (S): 1.791 -0.176 ----- 0.088 1.112 0.441 RESID 745 (Q): -1.213 -0.128 ----- -0.223 0.344 0.110 RESID 746 (E): 0.592 -0.099 ----- 1.691 0.119 0.074 RESID 747 (Q): 0.523 -0.451 ----- -0.326 -0.123 -0.178 RESID 748 (M): 1.595 -0.288 ----- -0.915 -1.269 0.034 RESID 749 (N): -1.998 0.064 ----- -0.885 -0.432 0.294 RESID 750 (E): 2.385 0.191 ----- 0.775 0.401 0.039 RESID 751 (F): -1.116 0.626 ----- -3.660 -1.353 0.446 RESID 752 (R): 0.677 -0.214 ----- -3.084 0.195 0.232 RESID 753 (A): -1.090 0.041 ----- 0.229 -0.195 -0.437 RESID 754 (S): -0.546 0.154 ----- 0.266 -0.188 -0.094 RESID 755 (F): -0.841 -0.299 ----- 2.091 0.987 0.240 RESID 756 (N): -4.099 0.831 ----- 0.429 -0.635 0.400 RESID 757 (H): 0.595 -0.178 ----- -0.341 -0.213 -0.111 RESID 758 (F): -4.105 -0.325 ----- 0.406 0.412 -0.788 RESID 759 (D): 1.854 -0.114 ----- 0.153 -0.290 -1.002 RESID 760 (R): 1.397 -0.066 ----- 1.404 0.062 0.090 RESID 761 (D): -2.750 -0.103 ----- -1.333 -1.741 0.770 RESID 762 (H): 1.038 -0.134 ----- -0.374 -0.420 0.076 RESID 763 (S): 2.739 0.158 ----- -0.453 1.125 1.240 RESID 764 (G): 7.258 ----- ----- -0.339 ----- 1.723 RESID 765 (T): -0.727 -0.075 ----- -1.414 0.893 0.413 RESID 766 (L): -1.234 0.073 ----- -0.388 -1.484 0.161 RESID 767 (G): 1.263 ----- ----- 0.168 ----- 0.035 RESID 768 (P): ----- -0.130 ----- 1.468 0.025 ----- RESID 769 (E): -4.550 0.063 ----- 0.167 -0.333 -0.178 RESID 770 (E): 0.330 -0.095 ----- 0.288 1.181 -0.308 RESID 771 (F): 0.656 0.138 ----- -0.919 -0.097 0.467 RESID 772 (K): -0.226 -0.767 ----- 0.995 -0.568 0.757 RESID 773 (A): -2.682 -0.394 ----- 0.658 -0.406 -0.893 RESID 774 (C): 3.689 0.159 ----- 0.099 -0.626 0.218 RESID 775 (L): -0.284 0.281 ----- 0.850 -0.893 1.209 RESID 776 (I): 2.892 0.158 ----- 1.159 0.652 0.948 RESID 777 (S): 4.958 0.161 ----- 0.643 -0.077 0.604 RESID 778 (L): 3.466 0.127 ----- -0.209 -0.456 -0.096 RESID 779 (G): 0.444 ----- ----- 0.590 ----- 0.402 RESID 780 (Y): 2.387 -0.377 ----- 2.229 -1.236 0.425 RESID 781 (D): -1.325 -0.065 ----- -0.047 0.589 -0.288 RESID 782 (I): 2.846 -0.028 ----- -1.219 0.536 -0.448 RESID 783 (G): -1.023 ----- ----- -0.445 ----- -0.580 RESID 784 (N): 1.817 0.656 ----- -1.940 -0.597 0.096 RESID 785 (D): 0.551 0.011 ----- -0.275 -1.587 -0.178 RESID 786 (P): ----- -0.010 ----- 1.130 -0.090 ----- RESID 787 (Q): -0.676 -0.118 ----- 1.185 0.192 -0.287 RESID 788 (G): 3.869 ----- ----- 0.513 ----- 0.215 RESID 789 (E): -0.729 0.008 ----- -0.394 0.113 0.026 RESID 790 (A): 1.523 0.162 ----- -0.178 -0.512 0.492 RESID 791 (E): 6.410 0.561 ----- 0.817 -1.387 0.728 RESID 792 (F): -2.428 0.036 ----- 0.781 -0.562 0.160 RESID 793 (A): -1.462 0.285 ----- 0.134 -0.503 -0.396 RESID 794 (R): 3.760 -0.162 ----- 1.986 0.460 0.556 RESID 795 (I): 0.523 -0.165 ----- 1.166 0.594 0.493 RESID 796 (M): 1.037 0.201 ----- -2.870 -2.370 0.370 RESID 797 (S): 1.020 -0.123 ----- -0.090 -0.002 0.371 RESID 798 (I): 1.298 -0.130 ----- 0.283 -0.153 -0.240 RESID 799 (V): -1.416 0.216 ----- -0.178 -0.057 -0.068 RESID 800 (D): 0.743 0.232 ----- -0.146 0.072 0.642 RESID 801 (P): ----- -0.225 ----- 0.901 -0.208 ----- RESID 802 (N): -1.336 0.112 ----- 0.181 -0.534 1.033 RESID 803 (R): 1.979 -0.295 ----- 0.587 -0.320 0.278 RESID 804 (L): 2.984 0.005 ----- 0.299 0.671 1.463 RESID 805 (G): 4.100 ----- ----- -0.282 ----- 1.960 RESID 806 (V): -2.340 -0.501 ----- -0.528 0.753 -0.558 RESID 807 (V): 3.878 -0.132 ----- 1.222 -2.550 0.358 RESID 808 (T): -2.659 0.058 ----- 2.577 -1.027 -0.315 RESID 809 (F): -3.163 -0.960 ----- -0.901 -0.586 0.126 RESID 810 (Q): -1.509 -0.053 ----- 0.562 0.444 0.374 RESID 811 (A): -1.314 0.155 ----- 0.529 0.623 0.222 RESID 812 (F): 2.893 0.366 ----- 1.111 0.403 0.496 RESID 813 (I): 1.389 0.521 ----- -0.683 0.133 1.830 RESID 814 (D): 3.847 0.038 ----- 0.333 -0.584 1.130 RESID 815 (F): 4.562 -0.394 ----- 2.308 0.931 0.845 RESID 816 (M): -3.985 -0.805 ----- -0.805 -0.971 0.979 RESID 817 (S): -1.206 0.080 ----- -1.348 0.515 0.260 RESID 818 (R): 2.463 0.002 ----- -1.653 -0.054 -0.346 RESID 819 (E): 1.456 -0.046 ----- -1.226 1.006 0.353 RESID 820 (T): -0.778 0.057 ----- -2.014 0.546 -0.206 RESID 821 (A): 3.868 0.377 ----- 0.084 2.690 0.381 RESID 822 (D): 4.709 0.311 ----- -1.194 1.319 0.201 RESID 823 (T): 2.873 0.085 ----- -0.221 0.046 0.557 RESID 824 (D): -1.990 -0.572 ----- 2.489 -2.914 -0.116 RESID 825 (T): -1.161 0.171 ----- -2.087 0.449 -0.192 RESID 826 (A): 1.613 0.046 ----- -0.205 0.272 -0.401 RESID 827 (D): -0.398 0.153 ----- -1.334 0.036 0.329 RESID 828 (Q): 1.895 0.128 ----- -0.736 -0.055 0.507 RESID 829 (V): 1.109 0.021 ----- 0.295 -0.077 0.594 RESID 830 (M): -1.391 -0.339 ----- -1.010 -0.359 0.286 RESID 831 (A): -0.068 0.078 ----- -0.693 0.191 -0.665 RESID 832 (S): -0.382 0.066 ----- -0.473 -0.163 -0.006 RESID 833 (F): 1.875 0.059 ----- -1.387 0.251 0.081 RESID 834 (K): -1.047 -0.356 ----- -0.006 -0.108 -0.193 RESID 835 (I): 0.895 -0.032 ----- -0.605 -0.530 -0.006 RESID 836 (L): 4.098 -0.384 ----- 0.258 0.757 0.333 RESID 837 (A): -2.021 -0.320 ----- 0.403 1.593 -0.505 RESID 838 (G): -1.007 ----- ----- -0.100 ----- -0.492 RESID 839 (D): 2.073 -0.050 ----- -0.968 -0.547 0.603 RESID 840 (K): 1.023 -0.300 ----- 1.435 -1.278 -0.464 RESID 841 (N): -0.240 -0.377 ----- 0.942 -0.110 -0.086 RESID 842 (Y): -1.683 0.054 ----- -2.075 1.689 -0.621 RESID 843 (I): -3.663 0.286 ----- 0.594 0.702 -0.468 RESID 844 (T): 0.951 0.112 ----- 0.690 0.152 0.461 RESID 845 (M): 0.217 -0.179 ----- 0.054 0.672 -0.118 RESID 846 (D): -2.662 -0.102 ----- -0.333 0.428 -0.072 RESID 847 (E): 0.902 -0.152 ----- 0.689 -0.028 0.266 RESID 848 (L): 1.115 -0.349 ----- 0.509 1.123 -0.198 RESID 849 (R): -4.534 -0.192 ----- 0.362 0.023 0.364 RESID 850 (R): -0.452 0.020 ----- 0.067 1.568 -0.106 RESID 851 (E): -3.239 0.112 ----- -1.257 0.909 -0.030 RESID 852 (L): -0.756 0.059 ----- 0.150 0.781 0.250 RESID 854 (P): ----- -0.295 ----- 3.743 0.109 ----- RESID 855 (D): -3.594 0.060 ----- -0.070 -0.664 0.182 RESID 856 (Q): 3.073 0.354 ----- -0.051 1.501 -0.886 RESID 857 (A): 1.042 -0.213 ----- 0.693 -0.254 0.525 RESID 858 (E): -5.389 -0.045 ----- -0.588 -0.987 0.457 RESID 859 (Y): 1.366 -0.124 ----- 0.291 0.799 -0.871 RESID 860 (C): -2.858 0.184 ----- 0.215 0.100 0.058 RESID 861 (I): -0.683 -0.187 ----- -0.092 0.968 0.117 RESID 862 (A): -4.106 0.444 ----- -1.066 0.802 -0.833 RESID 863 (R): 1.100 0.040 ----- 0.738 0.671 0.109 RESID 864 (M): -0.799 0.436 ----- -1.024 3.354 -0.465 RESID 865 (A): 0.806 -1.092 ----- 0.048 -0.567 0.173 RESID 866 (P): ----- -0.004 ----- 0.316 -0.373 ----- RESID 867 (Y): -0.796 -0.471 ----- -0.682 2.644 -0.061 RESID 869 (G): -3.697 ----- ----- 2.126 ----- -1.040 RESID 870 (P): ----- 0.019 ----- 0.631 -0.343 ----- RESID 871 (D): -3.002 -0.249 ----- 0.324 -2.234 1.168 RESID 872 (S): -3.159 -0.859 ----- 0.619 -0.619 -0.104 RESID 873 (V): -2.272 0.087 ----- -0.260 0.757 -1.376 RESID 874 (P): ----- -0.029 ----- -0.655 -0.185 ----- RESID 875 (G): 6.888 ----- ----- 1.310 ----- 0.578 RESID 876 (A): -3.817 -1.084 ----- 2.367 -0.292 0.004 RESID 877 (L): 2.750 -0.236 ----- 0.332 -1.800 0.233 RESID 878 (D): -3.342 -0.142 ----- -0.721 -1.042 0.367 RESID 879 (Y): 1.107 0.379 ----- -0.257 -0.523 -0.698 RESID 880 (M): 1.154 0.957 ----- -1.565 0.454 0.171 RESID 881 (S): 0.683 0.109 ----- -0.283 1.143 -0.244 RESID 882 (F): -1.251 0.118 ----- -0.636 1.777 -0.367 RESID 883 (S): 5.926 0.459 ----- -3.558 1.634 -1.124 RESID 884 (T): 1.192 -0.407 ----- 1.758 -1.810 0.131 RESID 885 (A): 1.648 -0.499 ----- 0.041 -1.855 0.393 RESID 886 (L): 3.335 -1.557 ----- 1.727 -2.908 -0.113 RESID 887 (Y): 5.042 -0.630 ----- 1.788 -1.082 0.180 RESID 888 (G): 1.852 ----- ----- 0.770 ----- 0.622 RESID 889 (E): 1.140 0.111 ----- -0.222 0.346 0.677 RESID 890 (S): -1.835 -0.195 ----- 0.013 0.650 -0.278 RESID 891 (D): 1.690 -0.154 ----- 0.295 -0.206 -0.089 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 140 Average Difference: -0.300 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 157 Average Difference: 0.042 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 147 Average Difference: -0.032 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 137 Average Difference: 0.017 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 140 Average Difference: -0.127 +/- 0.561 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 122.704 -0.619 RESID 743 (I): HA 4.356 4.356 4.238 0.118 RESID 743 (I): CA 60.624 60.624 61.950 -1.326 RESID 743 (I): CB 39.023 39.023 38.593 0.430 RESID 743 (I): H 8.122 8.122 8.352 -0.230 RESID 744 (S): N 123.378 123.378 123.539 -0.161 RESID 744 (S): HA 4.472 4.472 4.661 -0.189 RESID 744 (S): CA 57.581 57.581 57.378 0.203 RESID 744 (S): CB 65.276 65.276 65.129 0.147 RESID 744 (S): H 8.844 8.844 8.132 0.712 RESID 745 (Q): N 121.612 121.612 120.421 1.191 RESID 745 (Q): HA 3.978 3.978 4.103 -0.125 RESID 745 (Q): CA 58.887 58.887 59.191 -0.304 RESID 745 (Q): CB 28.526 28.526 28.660 -0.134 RESID 745 (Q): H 9.035 9.035 8.971 0.064 RESID 746 (E): N 118.618 118.618 118.944 -0.326 RESID 746 (E): HA 4.034 4.034 4.089 -0.055 RESID 746 (E): CA 60.297 60.297 58.894 1.403 RESID 746 (E): CB 28.944 28.944 29.137 -0.193 RESID 746 (E): H 8.718 8.718 7.917 0.801 RESID 747 (Q): N 120.436 120.436 119.388 1.048 RESID 747 (Q): HA 3.824 3.824 4.268 -0.444 RESID 747 (Q): CA 58.504 58.504 58.905 -0.401 RESID 747 (Q): CB 28.955 28.955 29.296 -0.341 RESID 747 (Q): H 7.821 7.821 8.076 -0.255 RESID 748 (M): N 119.174 119.174 117.282 1.892 RESID 748 (M): HA 4.228 4.228 4.537 -0.309 RESID 748 (M): CA 58.305 58.305 59.183 -0.878 RESID 748 (M): CB 30.922 30.922 32.243 -1.321 RESID 748 (M): H 8.477 8.477 8.408 0.069 RESID 749 (N): N 117.610 117.610 119.708 -2.098 RESID 749 (N): HA 4.505 4.505 4.439 0.066 RESID 749 (N): CA 55.962 55.962 56.776 -0.814 RESID 749 (N): CB 37.905 37.905 38.316 -0.411 RESID 749 (N): H 8.302 8.302 7.987 0.315 RESID 750 (E): N 122.737 122.737 120.371 2.366 RESID 750 (E): HA 4.246 4.246 4.045 0.201 RESID 750 (E): CA 59.525 59.525 58.795 0.730 RESID 750 (E): CB 29.409 29.409 28.995 0.414 RESID 750 (E): H 7.789 7.789 7.825 -0.036 RESID 751 (F): N 120.358 120.358 121.367 -1.009 RESID 751 (F): HA 4.978 4.978 4.332 0.646 RESID 751 (F): CA 58.643 58.643 62.480 -3.837 RESID 751 (F): CB 37.478 37.478 38.891 -1.413 RESID 751 (F): H 8.772 8.772 8.278 0.494 RESID 752 (R): N 120.173 120.173 119.358 0.815 RESID 752 (R): HA 4.147 4.147 4.365 -0.218 RESID 752 (R): CA 56.801 56.801 59.838 -3.037 RESID 752 (R): CB 30.362 30.362 30.115 0.247 RESID 752 (R): H 8.990 8.990 8.765 0.225 RESID 753 (A): N 120.965 120.965 122.233 -1.268 RESID 753 (A): HA 4.255 4.255 4.217 0.038 RESID 753 (A): CA 55.425 55.425 55.182 0.243 RESID 753 (A): CB 18.012 18.012 18.198 -0.186 RESID 753 (A): H 8.136 8.136 8.612 -0.476 RESID 754 (S): N 115.350 115.350 116.108 -0.758 RESID 754 (S): HA 4.451 4.451 4.377 0.074 RESID 754 (S): CA 63.045 63.045 62.751 0.294 RESID 754 (S): CB 63.111 63.111 63.374 -0.263 RESID 754 (S): H 8.366 8.366 8.530 -0.164 RESID 755 (F): N 121.902 121.902 122.788 -0.886 RESID 755 (F): HA 3.986 3.986 4.295 -0.309 RESID 755 (F): CA 62.353 62.353 60.266 2.087 RESID 755 (F): CB 40.165 40.165 39.133 1.032 RESID 755 (F): H 8.498 8.498 8.281 0.217 RESID 756 (N): N 114.071 114.071 117.969 -3.898 RESID 756 (N): HA 4.530 4.530 3.697 0.833 RESID 756 (N): CA 55.804 55.804 55.630 0.174 RESID 756 (N): CB 37.933 37.933 38.515 -0.582 RESID 756 (N): H 8.722 8.722 8.139 0.583 RESID 757 (H): N 119.524 119.524 118.832 0.692 RESID 757 (H): HA 4.122 4.122 4.263 -0.141 RESID 757 (H): CA 59.470 59.470 59.091 0.379 RESID 757 (H): CB 30.047 30.047 30.394 -0.347 RESID 757 (H): H 8.027 8.027 8.090 -0.063 RESID 758 (F): N 113.439 113.439 116.987 -3.548 RESID 758 (F): HA 4.107 4.107 4.265 -0.158 RESID 758 (F): CA 60.068 60.068 60.062 0.006 RESID 758 (F): CB 39.988 39.988 39.444 0.544 RESID 758 (F): H 7.322 7.322 8.235 -0.913 RESID 759 (D): N 121.632 121.632 119.474 2.158 RESID 759 (D): HA 4.616 4.616 4.752 -0.136 RESID 759 (D): CA 52.608 52.608 52.344 0.264 RESID 759 (D): CB 38.681 38.681 39.050 -0.369 RESID 759 (D): H 7.439 7.439 8.427 -0.988 RESID 760 (R): N 123.429 123.429 122.119 1.310 RESID 760 (R): HA 3.825 3.825 3.862 -0.037 RESID 760 (R): CA 58.631 58.631 57.193 1.438 RESID 760 (R): CB 30.073 30.073 30.205 -0.132 RESID 760 (R): H 7.797 7.797 7.642 0.155 RESID 761 (D): N 115.027 115.027 117.908 -2.881 RESID 761 (D): HA 4.481 4.481 4.623 -0.142 RESID 761 (D): CA 52.478 52.478 53.562 -1.084 RESID 761 (D): CB 39.500 39.500 41.244 -1.744 RESID 761 (D): H 8.470 8.470 7.674 0.796 RESID 762 (H): N 117.442 117.442 116.954 0.488 RESID 762 (H): HA 4.237 4.237 4.402 -0.165 RESID 762 (H): CA 56.493 56.493 56.810 -0.317 RESID 762 (H): CB 26.581 26.581 26.987 -0.406 RESID 762 (H): H 7.716 7.716 7.673 0.043 RESID 763 (S): N 117.624 117.624 115.263 2.361 RESID 763 (S): HA 4.441 4.441 4.440 0.001 RESID 763 (S): CA 59.706 59.706 59.786 -0.080 RESID 763 (S): CB 65.228 65.228 64.309 0.919 RESID 763 (S): H 9.708 9.708 8.370 1.338 RESID 764 (G): N 117.320 117.320 110.853 6.467 RESID 764 (G): CA 45.759 45.759 45.753 0.006 RESID 764 (G): H 11.185 11.185 9.349 1.836 RESID 765 (T): N 110.392 110.392 110.526 -0.134 RESID 765 (T): HA 5.197 5.197 5.249 -0.052 RESID 765 (T): CA 59.125 59.125 60.240 -1.115 RESID 765 (T): CB 73.022 73.022 72.267 0.755 RESID 765 (T): H 7.972 7.972 7.531 0.441 RESID 766 (L): N 117.658 117.658 119.537 -1.879 RESID 766 (L): HA 4.824 4.824 4.671 0.153 RESID 766 (L): CA 52.752 52.752 52.972 -0.220 RESID 766 (L): CB 45.213 45.213 46.999 -1.786 RESID 766 (L): H 8.589 8.589 8.457 0.132 RESID 767 (G): N 108.644 108.644 107.181 1.463 RESID 767 (G): CA 43.936 43.936 43.361 0.575 RESID 767 (G): H 8.601 8.601 8.281 0.320 RESID 768 (P): HA 4.281 4.281 4.449 -0.168 RESID 768 (P): CA 66.873 66.873 65.352 1.521 RESID 768 (P): CB 32.191 32.191 32.171 0.020 RESID 769 (E): N 115.170 115.170 120.343 -5.173 RESID 769 (E): HA 3.932 3.932 3.886 0.046 RESID 769 (E): CA 59.773 59.773 59.450 0.323 RESID 769 (E): CB 28.828 28.828 29.135 -0.307 RESID 769 (E): H 8.649 8.649 8.809 -0.160 RESID 770 (E): N 121.294 121.294 120.830 0.464 RESID 770 (E): HA 4.113 4.113 4.201 -0.088 RESID 770 (E): CA 59.618 59.618 59.847 -0.229 RESID 770 (E): CB 30.303 30.303 29.328 0.975 RESID 770 (E): H 7.846 7.846 8.147 -0.301 RESID 771 (F): N 119.292 119.292 118.553 0.739 RESID 771 (F): HA 4.242 4.242 4.098 0.144 RESID 771 (F): CA 59.104 59.104 59.929 -0.825 RESID 771 (F): CB 38.726 38.726 38.953 -0.227 RESID 771 (F): H 8.876 8.876 8.335 0.541 RESID 772 (K): N 120.139 120.139 120.349 -0.210 RESID 772 (K): HA 3.176 3.176 3.933 -0.757 RESID 772 (K): CA 60.485 60.485 59.491 0.994 RESID 772 (K): CB 31.684 31.684 32.227 -0.543 RESID 772 (K): H 8.404 8.404 7.623 0.781 RESID 773 (A): N 118.856 118.856 121.424 -2.568 RESID 773 (A): HA 3.792 3.792 4.165 -0.373 RESID 773 (A): CA 54.967 54.967 54.335 0.632 RESID 773 (A): CB 17.946 17.946 18.384 -0.438 RESID 773 (A): H 7.180 7.180 8.110 -0.930 RESID 774 (C): N 121.600 121.600 117.969 3.631 RESID 774 (C): HA 3.186 3.186 2.792 0.394 RESID 774 (C): CA 61.579 61.579 61.490 0.089 RESID 774 (C): CB 26.030 26.030 26.565 -0.535 RESID 774 (C): H 7.731 7.731 7.571 0.160 RESID 775 (L): N 120.029 120.029 120.286 -0.257 RESID 775 (L): HA 3.839 3.839 3.582 0.257 RESID 775 (L): CA 58.349 58.349 57.457 0.892 RESID 775 (L): CB 40.528 40.528 41.281 -0.753 RESID 775 (L): H 8.353 8.353 7.205 1.148 RESID 776 (I): N 121.900 121.900 119.119 2.781 RESID 776 (I): HA 4.229 4.229 4.146 0.083 RESID 776 (I): CA 65.523 65.523 64.456 1.067 RESID 776 (I): CB 38.261 38.261 37.642 0.619 RESID 776 (I): H 8.405 8.405 7.277 1.128 RESID 777 (S): N 119.490 119.490 115.991 3.499 RESID 777 (S): HA 4.435 4.435 4.302 0.133 RESID 777 (S): CA 61.843 61.843 61.303 0.540 RESID 777 (S): CB 62.953 62.953 63.042 -0.089 RESID 777 (S): H 8.144 8.144 7.883 0.261 RESID 778 (L): N 122.142 122.142 118.656 3.486 RESID 778 (L): HA 4.642 4.642 4.504 0.138 RESID 778 (L): CA 55.077 55.077 55.194 -0.117 RESID 778 (L): CB 42.620 42.620 42.920 -0.300 RESID 778 (L): H 7.644 7.644 7.752 -0.108 RESID 779 (G): N 106.613 106.613 106.053 0.560 RESID 779 (G): CA 45.150 45.150 44.602 0.548 RESID 779 (G): H 7.982 7.982 7.625 0.357 RESID 780 (Y): N 121.620 121.620 119.460 2.160 RESID 780 (Y): HA 4.165 4.165 4.550 -0.385 RESID 780 (Y): CA 59.373 59.373 57.062 2.311 RESID 780 (Y): CB 38.394 38.394 39.392 -0.998 RESID 780 (Y): H 8.174 8.174 7.763 0.411 RESID 781 (D): N 124.225 124.225 125.763 -1.538 RESID 781 (D): HA 4.689 4.689 4.746 -0.057 RESID 781 (D): CA 53.565 53.565 53.473 0.092 RESID 781 (D): CB 40.115 40.115 39.478 0.637 RESID 781 (D): H 8.650 8.650 9.003 -0.353 RESID 782 (I): N 123.492 123.492 121.163 2.329 RESID 782 (I): HA 4.249 4.249 4.367 -0.118 RESID 782 (I): CA 59.490 59.490 60.358 -0.868 RESID 782 (I): CB 38.425 38.425 37.128 1.297 RESID 782 (I): H 7.300 7.300 7.652 -0.352 RESID 783 (G): N 113.404 113.404 111.057 2.347 RESID 783 (G): CA 44.630 44.630 44.441 0.189 RESID 783 (G): H 8.345 8.345 8.229 0.116 RESID 784 (N): N 119.115 119.115 116.090 3.025 RESID 784 (N): HA 4.928 4.928 4.261 0.667 RESID 784 (N): CA 52.055 52.055 53.887 -1.832 RESID 784 (N): CB 37.467 37.467 38.125 -0.658 RESID 784 (N): H 8.476 8.476 8.236 0.240 RESID 785 (D): N 119.675 119.675 118.365 1.310 RESID 785 (D): HA 4.820 4.820 4.818 0.002 RESID 785 (D): CA 52.365 52.365 52.897 -0.532 RESID 785 (D): CB 39.736 39.736 40.914 -1.178 RESID 785 (D): H 8.081 8.081 7.923 0.158 RESID 786 (P): HA 4.306 4.306 4.341 -0.035 RESID 786 (P): CA 66.213 66.213 65.280 0.933 RESID 786 (P): CB 31.980 31.980 32.141 -0.161 RESID 787 (Q): N 118.154 118.154 118.833 -0.679 RESID 787 (Q): HA 4.178 4.178 4.292 -0.114 RESID 787 (Q): CA 59.433 59.433 58.285 1.148 RESID 787 (Q): CB 27.668 27.668 27.416 0.252 RESID 787 (Q): H 8.413 8.413 8.704 -0.291 RESID 788 (G): N 113.343 113.343 109.301 4.042 RESID 788 (G): CA 47.451 47.451 46.831 0.620 RESID 788 (G): H 8.644 8.644 8.421 0.223 RESID 789 (E): N 121.232 121.232 122.123 -0.891 RESID 789 (E): HA 4.161 4.161 4.137 0.024 RESID 789 (E): CA 59.433 59.433 59.827 -0.394 RESID 789 (E): CB 29.641 29.641 29.504 0.137 RESID 789 (E): H 8.539 8.539 8.651 -0.112 RESID 790 (A): N 122.805 122.805 121.272 1.533 RESID 790 (A): HA 4.273 4.273 4.145 0.128 RESID 790 (A): CA 54.948 54.948 55.075 -0.127 RESID 790 (A): CB 17.901 17.901 18.396 -0.495 RESID 790 (A): H 8.035 8.035 7.595 0.440 RESID 791 (E): N 122.504 122.504 117.011 5.493 RESID 791 (E): HA 4.749 4.749 4.180 0.569 RESID 791 (E): CA 58.467 58.467 57.679 0.787 RESID 791 (E): CB 28.579 28.579 29.923 -1.344 RESID 791 (E): H 8.309 8.309 7.633 0.676 RESID 792 (F): N 119.966 119.966 122.276 -2.310 RESID 792 (F): HA 4.198 4.198 4.172 0.026 RESID 792 (F): CA 61.619 61.619 60.753 0.866 RESID 792 (F): CB 38.465 38.465 39.008 -0.543 RESID 792 (F): H 8.835 8.835 8.639 0.196 RESID 793 (A): N 119.978 119.978 121.814 -1.836 RESID 793 (A): HA 3.906 3.906 3.598 0.308 RESID 793 (A): CA 55.020 55.020 54.990 0.030 RESID 793 (A): CB 17.636 17.636 18.061 -0.426 RESID 793 (A): H 8.147 8.147 8.532 -0.385 RESID 794 (R): N 121.286 121.286 117.754 3.532 RESID 794 (R): HA 3.937 3.937 4.082 -0.145 RESID 794 (R): CA 59.636 59.636 57.805 1.831 RESID 794 (R): CB 30.257 30.257 29.829 0.428 RESID 794 (R): H 7.953 7.953 7.436 0.517 RESID 795 (I): N 121.594 121.594 120.894 0.700 RESID 795 (I): HA 3.311 3.311 3.454 -0.143 RESID 795 (I): CA 66.176 66.176 64.996 1.181 RESID 795 (I): CB 38.334 38.334 37.742 0.592 RESID 795 (I): H 8.091 8.091 7.439 0.652 RESID 796 (M): N 118.593 118.593 117.573 1.020 RESID 796 (M): HA 4.266 4.266 4.073 0.193 RESID 796 (M): CA 56.204 56.204 58.976 -2.772 RESID 796 (M): CB 29.453 29.453 31.852 -2.399 RESID 796 (M): H 8.543 8.543 8.143 0.400 RESID 797 (S): N 114.792 114.792 113.677 1.115 RESID 797 (S): HA 4.131 4.131 4.232 -0.101 RESID 797 (S): CA 61.233 61.233 61.306 -0.073 RESID 797 (S): CB 63.017 63.017 63.022 -0.005 RESID 797 (S): H 7.740 7.740 7.347 0.393 RESID 798 (I): N 121.041 121.041 120.091 0.950 RESID 798 (I): HA 3.869 3.869 4.051 -0.182 RESID 798 (I): CA 63.939 63.939 63.624 0.315 RESID 798 (I): CB 38.891 38.891 38.920 -0.029 RESID 798 (I): H 7.352 7.352 7.589 -0.237 RESID 799 (V): N 110.418 110.418 111.922 -1.504 RESID 799 (V): HA 4.211 4.211 4.010 0.201 RESID 799 (V): CA 63.184 63.184 63.140 0.044 RESID 799 (V): CB 32.410 32.410 32.017 0.393 RESID 799 (V): H 7.806 7.806 7.866 -0.060 RESID 800 (D): N 119.703 119.703 119.541 0.162 RESID 800 (D): HA 5.257 5.257 5.012 0.245 RESID 800 (D): CA 51.735 51.735 51.989 -0.254 RESID 800 (D): CB 41.334 41.334 41.571 -0.236 RESID 800 (D): H 8.124 8.124 7.496 0.628 RESID 801 (P): HA 4.360 4.360 4.549 -0.189 RESID 801 (P): CA 65.035 65.035 64.073 0.962 RESID 801 (P): CB 31.897 31.897 32.056 -0.159 RESID 802 (N): N 115.156 115.156 116.323 -1.167 RESID 802 (N): HA 4.779 4.779 4.660 0.119 RESID 802 (N): CA 53.228 53.228 53.041 0.187 RESID 802 (N): CB 38.214 38.214 38.739 -0.525 RESID 802 (N): H 8.967 8.967 7.950 1.017 RESID 803 (R): N 117.568 117.568 115.566 2.002 RESID 803 (R): HA 3.849 3.849 4.131 -0.282 RESID 803 (R): CA 56.976 56.976 56.461 0.515 RESID 803 (R): CB 26.440 26.440 26.799 -0.359 RESID 803 (R): H 8.013 8.013 7.802 0.211 RESID 804 (L): N 122.899 122.899 120.015 2.884 RESID 804 (L): HA 4.212 4.212 4.196 0.016 RESID 804 (L): CA 56.161 56.161 55.932 0.229 RESID 804 (L): CB 42.888 42.888 42.248 0.640 RESID 804 (L): H 10.338 10.338 8.787 1.551 RESID 805 (G): N 110.909 110.909 106.885 4.024 RESID 805 (G): CA 45.281 45.281 45.350 -0.069 RESID 805 (G): H 10.955 10.955 8.987 1.968 RESID 806 (V): N 111.683 111.683 113.028 -1.345 RESID 806 (V): HA 4.583 4.583 5.105 -0.522 RESID 806 (V): CA 59.415 59.415 59.247 0.168 RESID 806 (V): CB 36.303 36.303 35.360 0.943 RESID 806 (V): H 6.806 6.806 7.286 -0.480 RESID 807 (V): N 123.649 123.649 120.445 3.204 RESID 807 (V): HA 4.186 4.186 4.397 -0.211 RESID 807 (V): CA 61.680 61.680 60.378 1.302 RESID 807 (V): CB 32.903 32.903 35.505 -2.602 RESID 807 (V): H 9.156 9.156 8.798 0.358 RESID 808 (T): N 116.404 116.404 118.002 -1.598 RESID 808 (T): HA 4.782 4.782 4.775 0.007 RESID 808 (T): CA 62.526 62.526 60.123 2.404 RESID 808 (T): CB 69.707 69.707 71.463 -1.756 RESID 808 (T): H 7.948 7.948 8.162 -0.214 RESID 809 (F): N 121.514 121.514 123.505 -1.991 RESID 809 (F): HA 3.502 3.502 4.426 -0.924 RESID 809 (F): CA 61.778 61.778 62.434 -0.656 RESID 809 (F): CB 38.435 38.435 38.853 -0.418 RESID 809 (F): H 8.528 8.528 8.177 0.351 RESID 810 (Q): N 116.869 116.869 118.406 -1.537 RESID 810 (Q): HA 3.621 3.621 3.690 -0.069 RESID 810 (Q): CA 58.548 58.548 57.998 0.550 RESID 810 (Q): CB 28.397 28.397 27.939 0.458 RESID 810 (Q): H 8.638 8.638 8.271 0.367 RESID 811 (A): N 121.318 121.318 122.749 -1.431 RESID 811 (A): HA 4.148 4.148 3.982 0.166 RESID 811 (A): CA 55.089 55.089 54.624 0.465 RESID 811 (A): CB 19.240 19.240 18.608 0.632 RESID 811 (A): H 7.795 7.795 7.188 0.607 RESID 812 (F): N 119.498 119.498 116.229 3.269 RESID 812 (F): HA 4.177 4.177 3.959 0.218 RESID 812 (F): CA 60.497 60.497 59.352 1.145 RESID 812 (F): CB 39.026 39.026 38.666 0.360 RESID 812 (F): H 8.093 8.093 7.609 0.484 RESID 813 (I): N 119.554 119.554 117.895 1.659 RESID 813 (I): HA 3.145 3.145 2.612 0.533 RESID 813 (I): CA 62.176 62.176 62.896 -0.720 RESID 813 (I): CB 35.790 35.790 35.654 0.136 RESID 813 (I): H 8.316 8.316 6.457 1.859 RESID 814 (D): N 123.772 123.772 120.126 3.646 RESID 814 (D): HA 4.240 4.240 4.200 0.040 RESID 814 (D): CA 57.903 57.903 57.050 0.853 RESID 814 (D): CB 40.242 40.242 40.754 -0.512 RESID 814 (D): H 8.434 8.434 7.397 1.037 RESID 815 (F): N 121.079 121.079 116.188 4.891 RESID 815 (F): HA 4.173 4.173 4.611 -0.438 RESID 815 (F): CA 61.125 61.125 58.922 2.203 RESID 815 (F): CB 39.292 39.292 38.340 0.952 RESID 815 (F): H 7.904 7.904 7.090 0.814 RESID 816 (M): N 117.231 117.231 122.339 -5.108 RESID 816 (M): HA 3.864 3.864 4.782 -0.918 RESID 816 (M): CA 55.934 55.934 56.744 -0.810 RESID 816 (M): CB 30.451 30.451 31.143 -0.692 RESID 816 (M): H 8.270 8.270 7.330 0.940 RESID 817 (S): N 114.308 114.308 115.761 -1.453 RESID 817 (S): HA 4.209 4.209 4.161 0.048 RESID 817 (S): CA 60.410 60.410 60.765 -0.355 RESID 817 (S): CB 63.328 63.328 62.795 0.533 RESID 817 (S): H 8.100 8.100 7.690 0.410 RESID 818 (R): N 121.459 121.459 117.593 3.866 RESID 818 (R): HA 4.164 4.164 4.398 -0.234 RESID 818 (R): CA 57.468 57.468 56.658 0.810 RESID 818 (R): CB 30.385 30.385 30.084 0.301 RESID 818 (R): H 7.329 7.329 7.928 -0.599 RESID 819 (E): N 119.944 119.944 119.369 0.575 RESID 819 (E): HA 4.164 4.164 4.374 -0.210 RESID 819 (E): CA 57.468 57.468 59.014 -1.546 RESID 819 (E): CB 30.526 30.526 30.274 0.252 RESID 819 (E): H 8.059 8.059 7.782 0.277 RESID 820 (T): N 112.658 112.658 111.621 1.037 RESID 820 (T): HA 4.309 4.309 4.447 -0.138 RESID 820 (T): CA 62.191 62.191 61.774 0.417 RESID 820 (T): CB 69.877 69.877 68.729 1.148 RESID 820 (T): H 7.789 7.789 7.919 -0.130 RESID 821 (A): N 126.145 126.145 124.239 1.906 RESID 821 (A): HA 4.332 4.332 4.141 0.191 RESID 821 (A): CA 52.816 52.816 54.062 -1.246 RESID 821 (A): CB 19.459 19.459 19.159 0.300 RESID 821 (A): H 8.003 8.003 7.488 0.515 RESID 822 (D): N 120.003 120.003 115.128 4.875 RESID 822 (D): HA 4.642 4.642 5.020 -0.378 RESID 822 (D): CA 54.439 54.439 53.877 0.562 RESID 822 (D): CB 40.866 40.866 44.868 -4.002 RESID 822 (D): H 8.330 8.330 7.935 0.395 RESID 823 (T): N 114.181 114.181 114.847 -0.666 RESID 823 (T): HA 4.304 4.304 4.567 -0.263 RESID 823 (T): CA 62.284 62.284 61.436 0.848 RESID 823 (T): CB 69.738 69.738 71.292 -1.554 RESID 823 (T): H 8.093 8.093 8.161 -0.068 RESID 824 (D): N 123.285 123.285 123.548 -0.263 RESID 824 (D): HA 4.651 4.651 4.801 -0.150 RESID 824 (D): CA 54.595 54.595 52.883 1.712 RESID 824 (D): CB 41.145 41.145 42.696 -1.551 RESID 824 (D): H 8.426 8.426 8.466 -0.040 RESID 825 (T): N 114.970 114.970 114.633 0.337 RESID 825 (T): HA 4.313 4.313 4.015 0.298 RESID 825 (T): CA 62.329 62.329 64.732 -2.403 RESID 825 (T): CB 69.541 69.541 68.792 0.749 RESID 825 (T): H 8.157 8.157 8.378 -0.221 RESID 826 (A): N 124.991 124.991 123.135 1.856 RESID 826 (A): HA 4.201 4.201 4.267 -0.066 RESID 826 (A): CA 54.473 54.473 54.676 -0.203 RESID 826 (A): CB 18.696 18.696 18.583 0.113 RESID 826 (A): H 8.374 8.374 8.632 -0.258 RESID 827 (D): N 117.795 117.795 118.889 -1.094 RESID 827 (D): HA 4.462 4.462 4.431 0.031 RESID 827 (D): CA 56.151 56.151 56.641 -0.490 RESID 827 (D): CB 40.929 40.929 40.829 0.100 RESID 827 (D): H 8.255 8.255 7.999 0.256 RESID 828 (Q): N 120.646 120.646 119.501 1.145 RESID 828 (Q): HA 4.121 4.121 3.940 0.181 RESID 828 (Q): CA 57.950 57.950 59.156 -1.206 RESID 828 (Q): CB 28.586 28.586 28.773 -0.187 RESID 828 (Q): H 8.086 8.086 7.758 0.328 RESID 829 (V): N 120.933 120.933 119.549 1.384 RESID 829 (V): HA 3.551 3.551 3.594 -0.043 RESID 829 (V): CA 65.321 65.321 64.692 0.629 RESID 829 (V): CB 31.750 31.750 31.677 0.073 RESID 829 (V): H 8.048 8.048 7.481 0.567 RESID 830 (M): N 119.386 119.386 120.851 -1.465 RESID 830 (M): HA 4.030 4.030 4.393 -0.363 RESID 830 (M): CA 58.013 58.013 59.146 -1.133 RESID 830 (M): CB 32.110 32.110 32.761 -0.651 RESID 830 (M): H 8.088 8.088 7.736 0.352 RESID 831 (A): N 121.027 121.027 120.926 0.101 RESID 831 (A): HA 4.075 4.075 4.012 0.063 RESID 831 (A): CA 54.619 54.619 55.101 -0.482 RESID 831 (A): CB 18.126 18.126 18.208 -0.082 RESID 831 (A): H 7.829 7.829 8.661 -0.832 RESID 832 (S): N 114.314 114.314 115.276 -0.962 RESID 832 (S): HA 4.181 4.181 4.088 0.093 RESID 832 (S): CA 61.039 61.039 62.109 -1.070 RESID 832 (S): CB 62.671 62.671 62.821 -0.150 RESID 832 (S): H 7.711 7.711 7.441 0.271 RESID 833 (F): N 121.898 121.898 120.061 1.837 RESID 833 (F): HA 4.230 4.230 4.106 0.124 RESID 833 (F): CA 58.434 58.434 59.225 -0.791 RESID 833 (F): CB 38.249 38.249 38.122 0.127 RESID 833 (F): H 7.717 7.717 7.433 0.284 RESID 834 (K): N 118.752 118.752 119.390 -0.638 RESID 834 (K): HA 3.622 3.622 3.965 -0.343 RESID 834 (K): CA 59.425 59.425 58.988 0.437 RESID 834 (K): CB 32.184 32.184 32.217 -0.033 RESID 834 (K): H 7.844 7.844 7.829 0.015 RESID 835 (I): N 118.528 118.528 116.753 1.775 RESID 835 (I): HA 3.770 3.770 3.821 -0.051 RESID 835 (I): CA 63.719 63.719 64.544 -0.825 RESID 835 (I): CB 37.906 37.906 38.165 -0.259 RESID 835 (I): H 7.311 7.311 7.216 0.095 RESID 836 (L): N 121.176 121.176 117.568 3.608 RESID 836 (L): HA 3.990 3.990 4.368 -0.378 RESID 836 (L): CA 57.166 57.166 56.708 0.458 RESID 836 (L): CB 42.496 42.496 41.705 0.791 RESID 836 (L): H 7.617 7.617 7.311 0.306 RESID 837 (A): N 119.189 119.189 119.675 -0.486 RESID 837 (A): HA 3.924 3.924 4.521 -0.597 RESID 837 (A): CA 53.417 53.417 50.916 2.501 RESID 837 (A): CB 19.392 19.392 18.584 0.808 RESID 837 (A): H 8.092 8.092 8.136 -0.044 RESID 838 (G): N 106.965 106.965 108.753 -1.788 RESID 838 (G): CA 47.029 47.029 47.036 -0.007 RESID 838 (G): H 7.667 7.667 7.871 -0.204 RESID 839 (D): N 122.392 122.392 119.912 2.480 RESID 839 (D): HA 4.517 4.517 4.612 -0.095 RESID 839 (D): CA 54.581 54.581 55.408 -0.827 RESID 839 (D): CB 40.584 40.584 40.976 -0.392 RESID 839 (D): H 8.703 8.703 8.588 0.115 RESID 840 (K): N 117.603 117.603 117.196 0.407 RESID 840 (K): HA 4.332 4.332 4.676 -0.344 RESID 840 (K): CA 55.967 55.967 54.616 1.351 RESID 840 (K): CB 33.751 33.751 35.207 -1.456 RESID 840 (K): H 7.592 7.592 7.670 -0.078 RESID 841 (N): N 116.654 116.654 116.708 -0.054 RESID 841 (N): HA 4.642 4.642 4.949 -0.307 RESID 841 (N): CA 53.696 53.696 53.012 0.684 RESID 841 (N): CB 39.256 39.256 39.041 0.215 RESID 841 (N): H 8.689 8.689 8.936 -0.247 RESID 842 (Y): N 112.231 112.231 113.304 -1.073 RESID 842 (Y): HA 5.013 5.013 4.893 0.120 RESID 842 (Y): CA 55.133 55.133 57.002 -1.869 RESID 842 (Y): CB 40.628 40.628 39.166 1.462 RESID 842 (Y): H 6.638 6.638 7.255 -0.617 RESID 843 (I): N 115.455 115.455 119.114 -3.659 RESID 843 (I): HA 4.800 4.800 4.451 0.349 RESID 843 (I): CA 59.462 59.462 58.910 0.552 RESID 843 (I): CB 43.469 43.469 42.758 0.711 RESID 843 (I): H 8.626 8.626 9.066 -0.440 RESID 844 (T): N 117.140 117.140 115.966 1.174 RESID 844 (T): HA 5.393 5.393 5.265 0.128 RESID 844 (T): CA 60.380 60.380 59.736 0.644 RESID 844 (T): CB 71.475 71.475 71.310 0.165 RESID 844 (T): H 9.329 9.329 8.857 0.472 RESID 845 (M): N 119.879 119.879 119.541 0.338 RESID 845 (M): HA 3.852 3.852 4.076 -0.224 RESID 845 (M): CA 60.389 60.389 60.205 0.184 RESID 845 (M): CB 33.110 33.110 32.375 0.735 RESID 845 (M): H 8.555 8.555 8.811 -0.256 RESID 846 (D): N 116.360 116.360 119.199 -2.839 RESID 846 (D): HA 4.310 4.310 4.390 -0.080 RESID 846 (D): CA 57.489 57.489 57.271 0.218 RESID 846 (D): CB 40.672 40.672 40.863 -0.191 RESID 846 (D): H 8.375 8.375 8.424 -0.049 RESID 847 (E): N 120.575 120.575 119.973 0.602 RESID 847 (E): HA 3.886 3.886 3.992 -0.106 RESID 847 (E): CA 59.754 59.754 59.334 0.420 RESID 847 (E): CB 29.757 29.757 29.841 -0.084 RESID 847 (E): H 7.852 7.852 7.555 0.297 RESID 848 (L): N 118.753 118.753 117.585 1.168 RESID 848 (L): HA 3.860 3.860 4.190 -0.330 RESID 848 (L): CA 58.683 58.683 58.119 0.564 RESID 848 (L): CB 42.524 42.524 41.350 1.173 RESID 848 (L): H 7.834 7.834 7.976 -0.142 RESID 849 (R): N 113.976 113.976 118.141 -4.165 RESID 849 (R): HA 3.960 3.960 4.134 -0.174 RESID 849 (R): CA 58.596 58.596 58.681 -0.085 RESID 849 (R): CB 30.145 30.145 30.087 0.058 RESID 849 (R): H 8.055 8.055 7.624 0.431 RESID 850 (R): N 118.184 118.184 118.623 -0.439 RESID 850 (R): HA 4.231 4.231 4.200 0.031 RESID 850 (R): CA 58.379 58.379 58.700 -0.321 RESID 850 (R): CB 31.113 31.113 29.795 1.318 RESID 850 (R): H 7.739 7.739 7.911 -0.172 RESID 851 (E): N 115.550 115.550 119.349 -3.799 RESID 851 (E): HA 4.380 4.380 4.236 0.144 RESID 851 (E): CA 56.994 56.994 58.306 -1.312 RESID 851 (E): CB 31.685 31.685 30.386 1.299 RESID 851 (E): H 7.591 7.591 7.735 -0.144 RESID 852 (L): N 119.170 119.170 119.643 -0.473 RESID 852 (L): HA 4.926 4.926 4.872 0.054 RESID 852 (L): CA 52.291 52.291 52.220 0.071 RESID 852 (L): CB 42.638 42.638 42.058 0.580 RESID 852 (L): H 7.891 7.891 7.639 0.252 RESID 854 (P): HA 4.305 4.305 4.634 -0.329 RESID 854 (P): CA 66.402 66.402 62.327 4.075 RESID 854 (P): CB 32.324 32.324 32.240 0.084 RESID 855 (D): N 114.853 114.853 118.292 -3.439 RESID 855 (D): HA 4.379 4.379 4.287 0.092 RESID 855 (D): CA 57.058 57.058 57.409 -0.351 RESID 855 (D): CB 39.239 39.239 40.207 -0.968 RESID 855 (D): H 8.796 8.796 8.609 0.187 RESID 856 (Q): N 121.513 121.513 118.417 3.096 RESID 856 (Q): HA 4.240 4.240 3.910 0.330 RESID 856 (Q): CA 58.384 58.384 58.486 -0.103 RESID 856 (Q): CB 29.343 29.343 27.829 1.514 RESID 856 (Q): H 7.471 7.471 8.375 -0.904 RESID 857 (A): N 122.821 122.821 121.920 0.901 RESID 857 (A): HA 3.830 3.830 4.044 -0.214 RESID 857 (A): CA 56.405 56.405 55.916 0.489 RESID 857 (A): CB 17.984 17.984 18.321 -0.337 RESID 857 (A): H 8.889 8.889 8.068 0.821 RESID 858 (E): N 114.091 114.091 118.986 -4.895 RESID 858 (E): HA 4.056 4.056 4.055 0.001 RESID 858 (E): CA 58.781 58.781 59.664 -0.883 RESID 858 (E): CB 28.667 28.667 29.603 -0.936 RESID 858 (E): H 8.143 8.143 7.768 0.375 RESID 859 (Y): N 120.670 120.670 119.111 1.559 RESID 859 (Y): HA 4.127 4.127 4.271 -0.144 RESID 859 (Y): CA 61.148 61.148 60.807 0.341 RESID 859 (Y): CB 38.738 38.738 37.916 0.822 RESID 859 (Y): H 7.708 7.708 8.616 -0.908 RESID 860 (C): N 115.848 115.848 118.727 -2.879 RESID 860 (C): HA 4.188 4.188 4.002 0.186 RESID 860 (C): CA 64.438 64.438 64.223 0.215 RESID 860 (C): CB 27.465 27.465 27.241 0.224 RESID 860 (C): H 8.119 8.119 8.062 0.057 RESID 861 (I): N 120.124 120.124 120.859 -0.735 RESID 861 (I): HA 3.364 3.364 3.584 -0.220 RESID 861 (I): CA 65.732 65.732 65.819 -0.087 RESID 861 (I): CB 38.722 38.722 37.738 0.984 RESID 861 (I): H 8.451 8.451 8.238 0.213 RESID 862 (A): N 116.691 116.691 120.360 -3.669 RESID 862 (A): HA 4.250 4.250 3.937 0.313 RESID 862 (A): CA 53.428 53.428 54.169 -0.741 RESID 862 (A): CB 19.075 19.075 18.300 0.774 RESID 862 (A): H 7.304 7.304 7.896 -0.592 RESID 863 (R): N 117.259 117.259 116.837 0.422 RESID 863 (R): HA 4.292 4.292 4.239 0.053 RESID 863 (R): CA 56.439 56.439 56.332 0.107 RESID 863 (R): CB 31.458 31.458 30.878 0.580 RESID 863 (R): H 7.357 7.357 7.359 -0.002 RESID 864 (M): N 117.570 117.570 118.039 -0.469 RESID 864 (M): HA 4.598 4.598 4.120 0.478 RESID 864 (M): CA 55.180 55.180 56.729 -1.549 RESID 864 (M): CB 37.428 37.428 33.850 3.578 RESID 864 (M): H 7.147 7.147 7.859 -0.712 RESID 865 (A): N 124.616 124.616 123.408 1.208 RESID 865 (A): HA 3.933 3.933 5.048 -1.115 RESID 865 (A): CA 49.280 49.280 49.050 0.230 RESID 865 (A): CB 18.649 18.649 19.008 -0.359 RESID 865 (A): H 8.548 8.548 8.276 0.272 RESID 866 (P): HA 4.519 4.519 4.504 0.015 RESID 866 (P): CA 62.821 62.821 62.517 0.304 RESID 866 (P): CB 31.991 31.991 32.298 -0.307 RESID 867 (Y): N 122.454 122.454 122.632 -0.178 RESID 867 (Y): HA 4.155 4.155 4.637 -0.482 RESID 867 (Y): CA 56.951 56.951 57.996 -1.046 RESID 867 (Y): CB 43.347 43.347 40.815 2.532 RESID 867 (Y): H 8.127 8.127 8.117 0.010 RESID 869 (G): N 105.881 105.881 109.160 -3.279 RESID 869 (G): CA 45.090 45.090 43.052 2.038 RESID 869 (G): H 5.440 5.440 6.270 -0.830 RESID 870 (P): HA 4.361 4.361 4.357 0.004 RESID 870 (P): CA 64.841 64.841 64.613 0.228 RESID 870 (P): CB 31.630 31.630 31.930 -0.300 RESID 871 (D): N 116.217 116.217 119.196 -2.979 RESID 871 (D): HA 4.636 4.636 4.946 -0.310 RESID 871 (D): CA 52.950 52.950 53.764 -0.814 RESID 871 (D): CB 39.150 39.150 40.885 -1.735 RESID 871 (D): H 9.263 9.263 8.121 1.142 RESID 872 (S): N 112.352 112.352 115.778 -3.426 RESID 872 (S): HA 3.530 3.530 4.367 -0.837 RESID 872 (S): CA 59.184 59.184 59.202 -0.018 RESID 872 (S): CB 63.286 63.286 64.127 -0.841 RESID 872 (S): H 7.487 7.487 7.640 -0.153 RESID 873 (V): N 113.588 113.588 115.306 -1.718 RESID 873 (V): HA 4.753 4.753 4.644 0.109 RESID 873 (V): CA 58.068 58.068 58.396 -0.328 RESID 873 (V): CB 32.917 32.917 32.273 0.644 RESID 873 (V): H 6.411 6.411 7.795 -1.384 RESID 874 (P): HA 4.330 4.330 4.413 -0.083 RESID 874 (P): CA 64.310 64.310 64.711 -0.401 RESID 874 (P): CB 31.623 31.623 31.645 -0.022 RESID 875 (G): N 112.109 112.109 105.081 7.028 RESID 875 (G): CA 45.492 45.492 44.567 0.925 RESID 875 (G): H 8.798 8.798 8.019 0.779 RESID 876 (A): N 120.267 120.267 124.200 -3.933 RESID 876 (A): HA 4.137 4.137 5.353 -1.216 RESID 876 (A): CA 53.263 53.263 50.675 2.588 RESID 876 (A): CB 20.554 20.554 21.023 -0.469 RESID 876 (A): H 7.762 7.762 7.869 -0.107 RESID 877 (L): N 125.696 125.696 122.931 2.765 RESID 877 (L): HA 4.804 4.804 5.076 -0.272 RESID 877 (L): CA 54.292 54.292 54.012 0.280 RESID 877 (L): CB 44.841 44.841 46.800 -1.959 RESID 877 (L): H 9.598 9.598 9.382 0.216 RESID 878 (D): N 119.836 119.836 122.984 -3.148 RESID 878 (D): HA 4.919 4.919 5.068 -0.149 RESID 878 (D): CA 52.130 52.130 52.792 -0.662 RESID 878 (D): CB 40.798 40.798 42.074 -1.276 RESID 878 (D): H 9.028 9.028 8.798 0.230 RESID 879 (Y): N 126.600 126.600 124.840 1.760 RESID 879 (Y): HA 4.618 4.618 4.247 0.371 RESID 879 (Y): CA 59.557 59.557 59.661 -0.104 RESID 879 (Y): CB 37.524 37.524 38.098 -0.574 RESID 879 (Y): H 7.454 7.454 8.043 -0.589 RESID 880 (M): N 119.910 119.910 117.853 2.057 RESID 880 (M): HA 4.619 4.619 3.769 0.850 RESID 880 (M): CA 56.205 56.205 58.000 -1.795 RESID 880 (M): CB 32.338 32.338 32.190 0.148 RESID 880 (M): H 7.620 7.620 7.348 0.272 RESID 881 (S): N 114.353 114.353 114.649 -0.296 RESID 881 (S): HA 4.501 4.501 4.354 0.147 RESID 881 (S): CA 58.957 58.957 59.604 -0.647 RESID 881 (S): CB 64.284 64.284 63.136 1.148 RESID 881 (S): H 7.721 7.721 7.901 -0.180 RESID 882 (F): N 122.746 122.746 123.418 -0.672 RESID 882 (F): HA 4.749 4.749 4.584 0.165 RESID 882 (F): CA 59.451 59.451 60.202 -0.751 RESID 882 (F): CB 40.296 40.296 38.607 1.689 RESID 882 (F): H 7.386 7.386 7.514 -0.128 RESID 883 (S): N 120.214 120.214 114.188 6.026 RESID 883 (S): HA 4.338 4.338 3.908 0.430 RESID 883 (S): CA 57.455 57.455 60.699 -3.244 RESID 883 (S): CB 64.684 64.684 62.668 2.016 RESID 883 (S): H 7.464 7.464 8.485 -1.021 RESID 884 (T): N 110.671 110.671 111.375 -0.704 RESID 884 (T): HA 4.008 4.008 4.405 -0.397 RESID 884 (T): CA 63.367 63.367 62.220 1.147 RESID 884 (T): CB 69.088 69.088 70.190 -1.102 RESID 884 (T): H 7.993 7.993 7.840 0.153 RESID 885 (A): N 125.453 125.453 122.841 2.612 RESID 885 (A): HA 4.270 4.270 4.611 -0.341 RESID 885 (A): CA 52.160 52.160 51.879 0.281 RESID 885 (A): CB 19.310 19.310 20.657 -1.347 RESID 885 (A): H 7.905 7.905 7.479 0.426 RESID 886 (L): N 120.791 120.791 115.656 5.135 RESID 886 (L): HA 4.047 4.047 5.563 -1.516 RESID 886 (L): CA 55.496 55.496 54.273 1.222 RESID 886 (L): CB 42.339 42.339 45.273 -2.934 RESID 886 (L): H 8.087 8.087 8.223 -0.136 RESID 887 (Y): N 121.620 121.620 117.035 4.585 RESID 887 (Y): HA 4.403 4.403 4.940 -0.537 RESID 887 (Y): CA 58.794 58.794 57.553 1.241 RESID 887 (Y): CB 38.621 38.621 39.300 -0.679 RESID 887 (Y): H 8.272 8.272 8.460 -0.188 RESID 888 (G): N 112.443 112.443 110.400 2.043 RESID 888 (G): CA 45.195 45.195 44.614 0.581 RESID 888 (G): H 8.087 8.087 7.599 0.488 RESID 889 (E): N 120.272 120.272 120.088 0.184 RESID 889 (E): HA 4.295 4.295 4.349 -0.054 RESID 889 (E): CA 56.593 56.593 55.994 0.599 RESID 889 (E): CB 30.601 30.601 29.822 0.779 RESID 889 (E): H 7.991 7.991 7.466 0.525 RESID 890 (S): N 116.330 116.330 119.727 -3.397 RESID 890 (S): HA 4.452 4.452 4.433 0.019 RESID 890 (S): CA 58.334 58.334 58.424 -0.090 RESID 890 (S): CB 64.174 64.174 63.782 0.392 RESID 890 (S): H 8.325 8.325 8.424 -0.099 RESID 891 (D): N 122.987 122.987 120.633 2.354 RESID 891 (D): HA 4.652 4.652 4.342 0.310 RESID 891 (D): CA 54.534 54.534 55.267 -0.733 RESID 891 (D): CB 40.981 40.981 39.663 1.318 RESID 891 (D): H 8.387 8.387 8.102 0.285 N HA C CA CB H RESID 744 (S): -0.161 -0.189 ----- 0.203 0.147 0.712 RESID 745 (Q): 1.191 -0.125 ----- -0.304 -0.134 0.064 RESID 746 (E): -0.326 -0.055 ----- 1.403 -0.193 0.801 RESID 747 (Q): 1.048 -0.444 ----- -0.401 -0.341 -0.255 RESID 748 (M): 1.892 -0.309 ----- -0.878 -1.321 0.069 RESID 749 (N): -2.098 0.066 ----- -0.814 -0.411 0.315 RESID 750 (E): 2.366 0.201 ----- 0.730 0.414 -0.036 RESID 751 (F): -1.009 0.646 ----- -3.837 -1.413 0.494 RESID 752 (R): 0.815 -0.218 ----- -3.037 0.247 0.225 RESID 753 (A): -1.268 0.038 ----- 0.243 -0.186 -0.476 RESID 754 (S): -0.758 0.074 ----- 0.294 -0.263 -0.164 RESID 755 (F): -0.886 -0.309 ----- 2.087 1.032 0.217 RESID 756 (N): -3.898 0.833 ----- 0.174 -0.582 0.583 RESID 757 (H): 0.692 -0.141 ----- 0.379 -0.347 -0.063 RESID 758 (F): -3.548 -0.158 ----- 0.006 0.544 -0.913 RESID 759 (D): 2.158 -0.136 ----- 0.264 -0.369 -0.988 RESID 760 (R): 1.310 -0.037 ----- 1.438 -0.132 0.155 RESID 761 (D): -2.881 -0.142 ----- -1.084 -1.744 0.796 RESID 762 (H): 0.488 -0.165 ----- -0.317 -0.406 0.043 RESID 763 (S): 2.361 0.001 ----- -0.080 0.919 1.338 RESID 764 (G): 6.467 ----- ----- 0.006 ----- 1.836 RESID 765 (T): -0.134 -0.052 ----- -1.115 0.755 0.441 RESID 766 (L): -1.879 0.153 ----- -0.220 -1.786 0.132 RESID 767 (G): 1.463 ----- ----- 0.575 ----- 0.320 RESID 768 (P): ----- -0.168 ----- 1.521 0.020 ----- RESID 769 (E): -5.173 0.046 ----- 0.323 -0.307 -0.160 RESID 770 (E): 0.464 -0.088 ----- -0.229 0.975 -0.301 RESID 771 (F): 0.739 0.144 ----- -0.825 -0.227 0.541 RESID 772 (K): -0.210 -0.757 ----- 0.994 -0.543 0.781 RESID 773 (A): -2.568 -0.373 ----- 0.632 -0.438 -0.930 RESID 774 (C): 3.631 0.394 ----- 0.089 -0.535 0.160 RESID 775 (L): -0.257 0.257 ----- 0.892 -0.753 1.148 RESID 776 (I): 2.781 0.083 ----- 1.067 0.619 1.128 RESID 777 (S): 3.499 0.133 ----- 0.540 -0.089 0.261 RESID 778 (L): 3.486 0.138 ----- -0.117 -0.300 -0.108 RESID 779 (G): 0.560 ----- ----- 0.548 ----- 0.357 RESID 780 (Y): 2.160 -0.385 ----- 2.311 -0.998 0.411 RESID 781 (D): -1.538 -0.057 ----- 0.092 0.637 -0.353 RESID 782 (I): 2.329 -0.118 ----- -0.868 1.297 -0.352 RESID 783 (G): 2.347 ----- ----- 0.189 ----- 0.116 RESID 784 (N): 3.025 0.667 ----- -1.832 -0.658 0.240 RESID 785 (D): 1.310 0.002 ----- -0.532 -1.178 0.158 RESID 786 (P): ----- -0.035 ----- 0.933 -0.161 ----- RESID 787 (Q): -0.679 -0.114 ----- 1.148 0.252 -0.291 RESID 788 (G): 4.042 ----- ----- 0.620 ----- 0.223 RESID 789 (E): -0.891 0.024 ----- -0.394 0.137 -0.112 RESID 790 (A): 1.533 0.128 ----- -0.127 -0.495 0.440 RESID 791 (E): 5.493 0.569 ----- 0.787 -1.344 0.676 RESID 792 (F): -2.310 0.026 ----- 0.866 -0.543 0.196 RESID 793 (A): -1.836 0.308 ----- 0.030 -0.426 -0.385 RESID 794 (R): 3.532 -0.145 ----- 1.831 0.428 0.517 RESID 795 (I): 0.700 -0.143 ----- 1.181 0.592 0.652 RESID 796 (M): 1.020 0.193 ----- -2.772 -2.399 0.400 RESID 797 (S): 1.115 -0.101 ----- -0.073 -0.005 0.393 RESID 798 (I): 0.950 -0.182 ----- 0.315 -0.029 -0.237 RESID 799 (V): -1.504 0.201 ----- 0.044 0.393 -0.060 RESID 800 (D): 0.162 0.245 ----- -0.254 -0.236 0.628 RESID 801 (P): ----- -0.189 ----- 0.962 -0.159 ----- RESID 802 (N): -1.167 0.119 ----- 0.187 -0.525 1.017 RESID 803 (R): 2.002 -0.282 ----- 0.515 -0.359 0.211 RESID 804 (L): 2.884 0.016 ----- 0.229 0.640 1.551 RESID 805 (G): 4.024 ----- ----- -0.069 ----- 1.968 RESID 806 (V): -1.345 -0.522 ----- 0.168 0.943 -0.480 RESID 807 (V): 3.204 -0.211 ----- 1.302 -2.602 0.358 RESID 808 (T): -1.598 0.007 ----- 2.404 -1.756 -0.214 RESID 809 (F): -1.991 -0.924 ----- -0.656 -0.418 0.351 RESID 810 (Q): -1.537 -0.069 ----- 0.550 0.458 0.367 RESID 811 (A): -1.431 0.166 ----- 0.465 0.632 0.607 RESID 812 (F): 3.269 0.218 ----- 1.145 0.360 0.484 RESID 813 (I): 1.659 0.533 ----- -0.720 0.136 1.859 RESID 814 (D): 3.646 0.040 ----- 0.853 -0.512 1.037 RESID 815 (F): 4.891 -0.438 ----- 2.203 0.952 0.814 RESID 816 (M): -5.108 -0.918 ----- -0.810 -0.692 0.940 RESID 817 (S): -1.453 0.048 ----- -0.355 0.533 0.410 RESID 818 (R): 3.866 -0.234 ----- 0.810 0.301 -0.599 RESID 819 (E): 0.575 -0.210 ----- -1.546 0.252 0.277 RESID 820 (T): 1.037 -0.138 ----- 0.417 1.148 -0.130 RESID 821 (A): 1.906 0.191 ----- -1.246 0.300 0.515 RESID 822 (D): 4.875 -0.378 ----- 0.562 -4.002 0.395 RESID 823 (T): -0.666 -0.263 ----- 0.848 -1.554 -0.068 RESID 824 (D): -0.263 -0.150 ----- 1.712 -1.551 -0.040 RESID 825 (T): 0.337 0.298 ----- -2.403 0.749 -0.221 RESID 826 (A): 1.856 -0.066 ----- -0.203 0.113 -0.258 RESID 827 (D): -1.094 0.031 ----- -0.490 0.100 0.256 RESID 828 (Q): 1.145 0.181 ----- -1.206 -0.187 0.328 RESID 829 (V): 1.384 -0.043 ----- 0.629 0.073 0.567 RESID 830 (M): -1.465 -0.363 ----- -1.133 -0.651 0.352 RESID 831 (A): 0.101 0.063 ----- -0.482 -0.082 -0.832 RESID 832 (S): -0.962 0.093 ----- -1.070 -0.150 0.271 RESID 833 (F): 1.837 0.124 ----- -0.791 0.127 0.284 RESID 834 (K): -0.638 -0.343 ----- 0.437 -0.033 0.015 RESID 835 (I): 1.775 -0.051 ----- -0.825 -0.259 0.095 RESID 836 (L): 3.608 -0.378 ----- 0.458 0.791 0.306 RESID 837 (A): -0.486 -0.597 ----- 2.501 0.808 -0.044 RESID 838 (G): -1.788 ----- ----- -0.007 ----- -0.204 RESID 839 (D): 2.480 -0.095 ----- -0.827 -0.392 0.115 RESID 840 (K): 0.407 -0.344 ----- 1.351 -1.456 -0.078 RESID 841 (N): -0.054 -0.307 ----- 0.684 0.215 -0.247 RESID 842 (Y): -1.073 0.120 ----- -1.869 1.462 -0.617 RESID 843 (I): -3.659 0.349 ----- 0.552 0.711 -0.440 RESID 844 (T): 1.174 0.128 ----- 0.644 0.165 0.472 RESID 845 (M): 0.338 -0.224 ----- 0.184 0.735 -0.256 RESID 846 (D): -2.839 -0.080 ----- 0.218 -0.191 -0.049 RESID 847 (E): 0.602 -0.106 ----- 0.420 -0.084 0.297 RESID 848 (L): 1.168 -0.330 ----- 0.564 1.173 -0.142 RESID 849 (R): -4.165 -0.174 ----- -0.085 0.058 0.431 RESID 850 (R): -0.439 0.031 ----- -0.321 1.318 -0.172 RESID 851 (E): -3.799 0.144 ----- -1.312 1.299 -0.144 RESID 852 (L): -0.473 0.054 ----- 0.071 0.580 0.252 RESID 854 (P): ----- -0.329 ----- 4.075 0.084 ----- RESID 855 (D): -3.439 0.092 ----- -0.351 -0.968 0.187 RESID 856 (Q): 3.096 0.330 ----- -0.103 1.514 -0.904 RESID 857 (A): 0.901 -0.214 ----- 0.489 -0.337 0.821 RESID 858 (E): -4.895 0.001 ----- -0.883 -0.936 0.375 RESID 859 (Y): 1.559 -0.144 ----- 0.341 0.822 -0.908 RESID 860 (C): -2.879 0.186 ----- 0.215 0.224 0.057 RESID 861 (I): -0.735 -0.220 ----- -0.087 0.984 0.213 RESID 862 (A): -3.669 0.313 ----- -0.741 0.774 -0.592 RESID 863 (R): 0.422 0.053 ----- 0.107 0.580 -0.002 RESID 864 (M): -0.469 0.478 ----- -1.549 3.578 -0.712 RESID 865 (A): 1.208 -1.115 ----- 0.230 -0.359 0.272 RESID 866 (P): ----- 0.015 ----- 0.304 -0.307 ----- RESID 867 (Y): -0.178 -0.482 ----- -1.046 2.532 0.010 RESID 869 (G): -3.279 ----- ----- 2.038 ----- -0.830 RESID 870 (P): ----- 0.004 ----- 0.228 -0.300 ----- RESID 871 (D): -2.979 -0.310 ----- -0.814 -1.735 1.142 RESID 872 (S): -3.426 -0.837 ----- -0.018 -0.841 -0.153 RESID 873 (V): -1.718 0.109 ----- -0.328 0.644 -1.384 RESID 874 (P): ----- -0.083 ----- -0.401 -0.022 ----- RESID 875 (G): 7.028 ----- ----- 0.925 ----- 0.779 RESID 876 (A): -3.933 -1.216 ----- 2.588 -0.469 -0.107 RESID 877 (L): 2.765 -0.272 ----- 0.280 -1.959 0.216 RESID 878 (D): -3.148 -0.149 ----- -0.662 -1.276 0.230 RESID 879 (Y): 1.760 0.371 ----- -0.104 -0.574 -0.589 RESID 880 (M): 2.057 0.850 ----- -1.795 0.148 0.272 RESID 881 (S): -0.296 0.147 ----- -0.647 1.148 -0.180 RESID 882 (F): -0.672 0.165 ----- -0.751 1.689 -0.128 RESID 883 (S): 6.026 0.430 ----- -3.244 2.016 -1.021 RESID 884 (T): -0.704 -0.397 ----- 1.147 -1.102 0.153 RESID 885 (A): 2.612 -0.341 ----- 0.281 -1.347 0.426 RESID 886 (L): 5.135 -1.516 ----- 1.222 -2.934 -0.136 RESID 887 (Y): 4.585 -0.537 ----- 1.241 -0.679 -0.188 RESID 888 (G): 2.043 ----- ----- 0.581 ----- 0.488 RESID 889 (E): 0.184 -0.054 ----- 0.599 0.779 0.525 RESID 890 (S): -3.397 0.019 ----- -0.090 0.392 -0.099 RESID 891 (D): 2.354 0.310 ----- -0.733 1.318 0.285 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 140 Average Difference: -0.366 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 157 Average Difference: 0.060 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 147 Average Difference: -0.078 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 137 Average Difference: 0.065 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 140 Average Difference: -0.157 +/- 0.561 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 121.489 0.596 RESID 743 (I): HA 4.356 4.356 4.214 0.142 RESID 743 (I): CA 60.624 60.624 61.728 -1.104 RESID 743 (I): CB 39.023 39.023 38.547 0.476 RESID 743 (I): H 8.122 8.122 7.669 0.453 RESID 744 (S): N 123.378 123.378 123.946 -0.568 RESID 744 (S): HA 4.472 4.472 4.783 -0.311 RESID 744 (S): CA 57.581 57.581 57.051 0.530 RESID 744 (S): CB 65.276 65.276 65.206 0.070 RESID 744 (S): H 8.844 8.844 8.407 0.437 RESID 745 (Q): N 121.612 121.612 120.659 0.953 RESID 745 (Q): HA 3.978 3.978 4.124 -0.146 RESID 745 (Q): CA 58.887 58.887 59.071 -0.184 RESID 745 (Q): CB 28.526 28.526 28.613 -0.087 RESID 745 (Q): H 9.035 9.035 8.998 0.037 RESID 746 (E): N 118.618 118.618 118.179 0.439 RESID 746 (E): HA 4.034 4.034 4.137 -0.103 RESID 746 (E): CA 60.297 60.297 58.739 1.558 RESID 746 (E): CB 28.944 28.944 28.816 0.128 RESID 746 (E): H 8.718 8.718 8.654 0.064 RESID 747 (Q): N 120.436 120.436 120.122 0.314 RESID 747 (Q): HA 3.824 3.824 4.236 -0.412 RESID 747 (Q): CA 58.504 58.504 58.913 -0.409 RESID 747 (Q): CB 28.955 28.955 29.223 -0.268 RESID 747 (Q): H 7.821 7.821 8.018 -0.197 RESID 748 (M): N 119.174 119.174 117.367 1.807 RESID 748 (M): HA 4.228 4.228 4.517 -0.289 RESID 748 (M): CA 58.305 58.305 59.283 -0.979 RESID 748 (M): CB 30.922 30.922 32.243 -1.321 RESID 748 (M): H 8.477 8.477 8.284 0.193 RESID 749 (N): N 117.610 117.610 119.559 -1.949 RESID 749 (N): HA 4.505 4.505 4.444 0.061 RESID 749 (N): CA 55.962 55.962 56.772 -0.810 RESID 749 (N): CB 37.905 37.905 38.398 -0.493 RESID 749 (N): H 8.302 8.302 7.990 0.312 RESID 750 (E): N 122.737 122.737 120.165 2.572 RESID 750 (E): HA 4.246 4.246 4.092 0.154 RESID 750 (E): CA 59.525 59.525 58.676 0.849 RESID 750 (E): CB 29.409 29.409 29.047 0.362 RESID 750 (E): H 7.789 7.789 7.930 -0.141 RESID 751 (F): N 120.358 120.358 121.689 -1.331 RESID 751 (F): HA 4.978 4.978 4.347 0.631 RESID 751 (F): CA 58.643 58.643 62.491 -3.848 RESID 751 (F): CB 37.478 37.478 38.949 -1.471 RESID 751 (F): H 8.772 8.772 8.489 0.283 RESID 752 (R): N 120.173 120.173 119.428 0.745 RESID 752 (R): HA 4.147 4.147 4.288 -0.141 RESID 752 (R): CA 56.801 56.801 59.874 -3.073 RESID 752 (R): CB 30.362 30.362 30.091 0.271 RESID 752 (R): H 8.990 8.990 8.710 0.280 RESID 753 (A): N 120.965 120.965 121.963 -0.998 RESID 753 (A): HA 4.255 4.255 4.210 0.045 RESID 753 (A): CA 55.425 55.425 55.089 0.336 RESID 753 (A): CB 18.012 18.012 18.114 -0.102 RESID 753 (A): H 8.136 8.136 8.507 -0.371 RESID 754 (S): N 115.350 115.350 115.225 0.125 RESID 754 (S): HA 4.451 4.451 4.349 0.102 RESID 754 (S): CA 63.045 63.045 61.594 1.451 RESID 754 (S): CB 63.111 63.111 63.316 -0.205 RESID 754 (S): H 8.366 8.366 8.442 -0.076 RESID 755 (F): N 121.902 121.902 121.976 -0.074 RESID 755 (F): HA 3.986 3.986 4.287 -0.301 RESID 755 (F): CA 62.353 62.353 60.502 1.851 RESID 755 (F): CB 40.165 40.165 38.986 1.179 RESID 755 (F): H 8.498 8.498 8.339 0.159 RESID 756 (N): N 114.071 114.071 117.744 -3.673 RESID 756 (N): HA 4.530 4.530 3.713 0.817 RESID 756 (N): CA 55.804 55.804 55.341 0.463 RESID 756 (N): CB 37.933 37.933 38.499 -0.566 RESID 756 (N): H 8.722 8.722 8.088 0.634 RESID 757 (H): N 119.524 119.524 119.213 0.311 RESID 757 (H): HA 4.122 4.122 4.305 -0.183 RESID 757 (H): CA 59.470 59.470 59.746 -0.276 RESID 757 (H): CB 30.047 30.047 30.035 0.013 RESID 757 (H): H 8.027 8.027 8.072 -0.045 RESID 758 (F): N 113.439 113.439 117.348 -3.909 RESID 758 (F): HA 4.107 4.107 4.360 -0.253 RESID 758 (F): CA 60.068 60.068 60.386 -0.318 RESID 758 (F): CB 39.988 39.988 39.469 0.519 RESID 758 (F): H 7.322 7.322 8.404 -1.082 RESID 759 (D): N 121.632 121.632 119.456 2.176 RESID 759 (D): HA 4.616 4.616 4.797 -0.181 RESID 759 (D): CA 52.608 52.608 52.435 0.173 RESID 759 (D): CB 38.681 38.681 39.071 -0.390 RESID 759 (D): H 7.439 7.439 8.356 -0.917 RESID 760 (R): N 123.429 123.429 122.119 1.310 RESID 760 (R): HA 3.825 3.825 4.205 -0.380 RESID 760 (R): CA 58.631 58.631 57.603 1.028 RESID 760 (R): CB 30.073 30.073 30.218 -0.145 RESID 760 (R): H 7.797 7.797 7.753 0.044 RESID 761 (D): N 115.027 115.027 118.272 -3.245 RESID 761 (D): HA 4.481 4.481 4.501 -0.020 RESID 761 (D): CA 52.478 52.478 53.233 -0.755 RESID 761 (D): CB 39.500 39.500 40.571 -1.071 RESID 761 (D): H 8.470 8.470 7.805 0.665 RESID 762 (H): N 117.442 117.442 113.593 3.849 RESID 762 (H): HA 4.237 4.237 4.406 -0.169 RESID 762 (H): CA 56.493 56.493 56.128 0.365 RESID 762 (H): CB 26.581 26.581 26.956 -0.375 RESID 762 (H): H 7.716 7.716 7.679 0.037 RESID 763 (S): N 117.624 117.624 115.560 2.064 RESID 763 (S): HA 4.441 4.441 4.196 0.245 RESID 763 (S): CA 59.706 59.706 59.579 0.127 RESID 763 (S): CB 65.228 65.228 64.059 1.169 RESID 763 (S): H 9.708 9.708 8.301 1.407 RESID 764 (G): N 117.320 117.320 110.405 6.915 RESID 764 (G): CA 45.759 45.759 45.697 0.062 RESID 764 (G): H 11.185 11.185 9.386 1.799 RESID 765 (T): N 110.392 110.392 110.637 -0.245 RESID 765 (T): HA 5.197 5.197 5.264 -0.067 RESID 765 (T): CA 59.125 59.125 60.209 -1.084 RESID 765 (T): CB 73.022 73.022 72.219 0.803 RESID 765 (T): H 7.972 7.972 7.571 0.401 RESID 766 (L): N 117.658 117.658 120.164 -2.506 RESID 766 (L): HA 4.824 4.824 4.723 0.101 RESID 766 (L): CA 52.752 52.752 53.255 -0.503 RESID 766 (L): CB 45.213 45.213 46.993 -1.780 RESID 766 (L): H 8.589 8.589 8.479 0.110 RESID 767 (G): N 108.644 108.644 107.301 1.343 RESID 767 (G): CA 43.936 43.936 43.501 0.435 RESID 767 (G): H 8.601 8.601 9.101 -0.500 RESID 768 (P): HA 4.281 4.281 4.407 -0.126 RESID 768 (P): CA 66.873 66.873 65.404 1.469 RESID 768 (P): CB 32.191 32.191 32.136 0.055 RESID 769 (E): N 115.170 115.170 120.285 -5.115 RESID 769 (E): HA 3.932 3.932 3.851 0.081 RESID 769 (E): CA 59.773 59.773 59.624 0.149 RESID 769 (E): CB 28.828 28.828 29.162 -0.334 RESID 769 (E): H 8.649 8.649 8.918 -0.269 RESID 770 (E): N 121.294 121.294 120.769 0.525 RESID 770 (E): HA 4.113 4.113 4.223 -0.110 RESID 770 (E): CA 59.618 59.618 59.432 0.186 RESID 770 (E): CB 30.303 30.303 29.596 0.707 RESID 770 (E): H 7.846 7.846 8.102 -0.256 RESID 771 (F): N 119.292 119.292 118.571 0.721 RESID 771 (F): HA 4.242 4.242 4.102 0.140 RESID 771 (F): CA 59.104 59.104 60.069 -0.965 RESID 771 (F): CB 38.726 38.726 38.867 -0.141 RESID 771 (F): H 8.876 8.876 8.531 0.345 RESID 772 (K): N 120.139 120.139 120.366 -0.227 RESID 772 (K): HA 3.176 3.176 3.940 -0.764 RESID 772 (K): CA 60.485 60.485 59.500 0.985 RESID 772 (K): CB 31.684 31.684 32.289 -0.605 RESID 772 (K): H 8.404 8.404 7.714 0.690 RESID 773 (A): N 118.856 118.856 121.615 -2.759 RESID 773 (A): HA 3.792 3.792 4.135 -0.343 RESID 773 (A): CA 54.967 54.967 54.431 0.535 RESID 773 (A): CB 17.946 17.946 18.355 -0.409 RESID 773 (A): H 7.180 7.180 8.096 -0.916 RESID 774 (C): N 121.600 121.600 117.270 4.330 RESID 774 (C): HA 3.186 3.186 2.809 0.377 RESID 774 (C): CA 61.579 61.579 61.250 0.329 RESID 774 (C): CB 26.030 26.030 26.252 -0.222 RESID 774 (C): H 7.731 7.731 7.638 0.093 RESID 775 (L): N 120.029 120.029 118.921 1.108 RESID 775 (L): HA 3.839 3.839 3.629 0.210 RESID 775 (L): CA 58.349 58.349 57.249 1.099 RESID 775 (L): CB 40.528 40.528 41.143 -0.615 RESID 775 (L): H 8.353 8.353 6.936 1.417 RESID 776 (I): N 121.900 121.900 118.329 3.571 RESID 776 (I): HA 4.229 4.229 4.128 0.101 RESID 776 (I): CA 65.523 65.523 64.410 1.113 RESID 776 (I): CB 38.261 38.261 37.574 0.687 RESID 776 (I): H 8.405 8.405 7.314 1.091 RESID 777 (S): N 119.490 119.490 116.514 2.976 RESID 777 (S): HA 4.435 4.435 4.294 0.141 RESID 777 (S): CA 61.843 61.843 61.280 0.563 RESID 777 (S): CB 62.953 62.953 62.978 -0.025 RESID 777 (S): H 8.144 8.144 7.850 0.294 RESID 778 (L): N 122.142 122.142 119.580 2.562 RESID 778 (L): HA 4.642 4.642 4.543 0.099 RESID 778 (L): CA 55.077 55.077 55.183 -0.106 RESID 778 (L): CB 42.620 42.620 42.789 -0.169 RESID 778 (L): H 7.644 7.644 7.759 -0.115 RESID 779 (G): N 106.613 106.613 106.118 0.495 RESID 779 (G): CA 45.150 45.150 44.580 0.570 RESID 779 (G): H 7.982 7.982 7.640 0.342 RESID 780 (Y): N 121.620 121.620 119.499 2.121 RESID 780 (Y): HA 4.165 4.165 4.523 -0.358 RESID 780 (Y): CA 59.373 59.373 57.069 2.304 RESID 780 (Y): CB 38.394 38.394 39.245 -0.851 RESID 780 (Y): H 8.174 8.174 7.735 0.439 RESID 781 (D): N 124.225 124.225 126.332 -2.107 RESID 781 (D): HA 4.689 4.689 4.765 -0.076 RESID 781 (D): CA 53.565 53.565 53.611 -0.046 RESID 781 (D): CB 40.115 40.115 39.313 0.802 RESID 781 (D): H 8.650 8.650 8.958 -0.308 RESID 782 (I): N 123.492 123.492 120.021 3.471 RESID 782 (I): HA 4.249 4.249 4.312 -0.063 RESID 782 (I): CA 59.490 59.490 60.414 -0.924 RESID 782 (I): CB 38.425 38.425 37.877 0.548 RESID 782 (I): H 7.300 7.300 7.732 -0.432 RESID 783 (G): N 113.404 113.404 112.270 1.134 RESID 783 (G): CA 44.630 44.630 44.852 -0.222 RESID 783 (G): H 8.345 8.345 8.949 -0.604 RESID 784 (N): N 119.115 119.115 117.003 2.112 RESID 784 (N): HA 4.928 4.928 4.259 0.669 RESID 784 (N): CA 52.055 52.055 53.878 -1.823 RESID 784 (N): CB 37.467 37.467 38.106 -0.639 RESID 784 (N): H 8.476 8.476 8.494 -0.018 RESID 785 (D): N 119.675 119.675 118.685 0.990 RESID 785 (D): HA 4.820 4.820 4.809 0.011 RESID 785 (D): CA 52.365 52.365 52.806 -0.441 RESID 785 (D): CB 39.736 39.736 40.934 -1.198 RESID 785 (D): H 8.081 8.081 7.986 0.095 RESID 786 (P): HA 4.306 4.306 4.333 -0.027 RESID 786 (P): CA 66.213 66.213 65.219 0.994 RESID 786 (P): CB 31.980 31.980 32.114 -0.134 RESID 787 (Q): N 118.154 118.154 118.221 -0.067 RESID 787 (Q): HA 4.178 4.178 4.323 -0.145 RESID 787 (Q): CA 59.433 59.433 58.619 0.814 RESID 787 (Q): CB 27.668 27.668 27.593 0.075 RESID 787 (Q): H 8.413 8.413 8.631 -0.218 RESID 788 (G): N 113.343 113.343 109.018 4.325 RESID 788 (G): CA 47.451 47.451 46.406 1.045 RESID 788 (G): H 8.644 8.644 8.212 0.432 RESID 789 (E): N 121.232 121.232 121.995 -0.763 RESID 789 (E): HA 4.161 4.161 4.122 0.039 RESID 789 (E): CA 59.433 59.433 59.912 -0.479 RESID 789 (E): CB 29.641 29.641 29.534 0.107 RESID 789 (E): H 8.539 8.539 8.431 0.108 RESID 790 (A): N 122.805 122.805 121.087 1.718 RESID 790 (A): HA 4.273 4.273 4.134 0.139 RESID 790 (A): CA 54.948 54.948 55.110 -0.162 RESID 790 (A): CB 17.901 17.901 18.412 -0.511 RESID 790 (A): H 8.035 8.035 7.567 0.468 RESID 791 (E): N 122.504 122.504 117.159 5.345 RESID 791 (E): HA 4.749 4.749 4.181 0.568 RESID 791 (E): CA 58.467 58.467 57.712 0.755 RESID 791 (E): CB 28.579 28.579 29.821 -1.242 RESID 791 (E): H 8.309 8.309 7.749 0.560 RESID 792 (F): N 119.966 119.966 122.410 -2.444 RESID 792 (F): HA 4.198 4.198 4.237 -0.039 RESID 792 (F): CA 61.619 61.619 60.616 1.003 RESID 792 (F): CB 38.465 38.465 39.138 -0.673 RESID 792 (F): H 8.835 8.835 8.609 0.226 RESID 793 (A): N 119.978 119.978 122.163 -2.185 RESID 793 (A): HA 3.906 3.906 3.622 0.284 RESID 793 (A): CA 55.020 55.020 55.201 -0.181 RESID 793 (A): CB 17.636 17.636 18.145 -0.509 RESID 793 (A): H 8.147 8.147 8.456 -0.309 RESID 794 (R): N 121.286 121.286 117.370 3.916 RESID 794 (R): HA 3.937 3.937 4.017 -0.080 RESID 794 (R): CA 59.636 59.636 58.604 1.032 RESID 794 (R): CB 30.257 30.257 30.135 0.122 RESID 794 (R): H 7.953 7.953 7.217 0.736 RESID 795 (I): N 121.594 121.594 120.978 0.616 RESID 795 (I): HA 3.311 3.311 3.398 -0.087 RESID 795 (I): CA 66.176 66.176 65.362 0.814 RESID 795 (I): CB 38.334 38.334 37.850 0.484 RESID 795 (I): H 8.091 8.091 7.436 0.655 RESID 796 (M): N 118.593 118.593 117.439 1.154 RESID 796 (M): HA 4.266 4.266 4.086 0.180 RESID 796 (M): CA 56.204 56.204 59.203 -2.999 RESID 796 (M): CB 29.453 29.453 31.835 -2.382 RESID 796 (M): H 8.543 8.543 8.162 0.381 RESID 797 (S): N 114.792 114.792 113.968 0.824 RESID 797 (S): HA 4.131 4.131 4.247 -0.116 RESID 797 (S): CA 61.233 61.233 61.437 -0.204 RESID 797 (S): CB 63.017 63.017 62.869 0.148 RESID 797 (S): H 7.740 7.740 7.403 0.337 RESID 798 (I): N 121.041 121.041 119.908 1.133 RESID 798 (I): HA 3.869 3.869 4.072 -0.203 RESID 798 (I): CA 63.939 63.939 63.471 0.468 RESID 798 (I): CB 38.891 38.891 38.982 -0.091 RESID 798 (I): H 7.352 7.352 7.582 -0.230 RESID 799 (V): N 110.418 110.418 112.097 -1.679 RESID 799 (V): HA 4.211 4.211 4.003 0.208 RESID 799 (V): CA 63.184 63.184 63.286 -0.102 RESID 799 (V): CB 32.410 32.410 32.027 0.383 RESID 799 (V): H 7.806 7.806 7.924 -0.118 RESID 800 (D): N 119.703 119.703 119.161 0.542 RESID 800 (D): HA 5.257 5.257 5.005 0.252 RESID 800 (D): CA 51.735 51.735 51.569 0.166 RESID 800 (D): CB 41.334 41.334 41.698 -0.364 RESID 800 (D): H 8.124 8.124 7.550 0.574 RESID 801 (P): HA 4.360 4.360 4.495 -0.135 RESID 801 (P): CA 65.035 65.035 64.084 0.952 RESID 801 (P): CB 31.897 31.897 32.316 -0.419 RESID 802 (N): N 115.156 115.156 117.262 -2.106 RESID 802 (N): HA 4.779 4.779 4.665 0.114 RESID 802 (N): CA 53.228 53.228 53.325 -0.097 RESID 802 (N): CB 38.214 38.214 38.522 -0.308 RESID 802 (N): H 8.967 8.967 7.830 1.137 RESID 803 (R): N 117.568 117.568 116.422 1.146 RESID 803 (R): HA 3.849 3.849 4.106 -0.257 RESID 803 (R): CA 56.976 56.976 56.597 0.379 RESID 803 (R): CB 26.440 26.440 27.079 -0.639 RESID 803 (R): H 8.013 8.013 7.866 0.147 RESID 804 (L): N 122.899 122.899 119.979 2.920 RESID 804 (L): HA 4.212 4.212 4.172 0.040 RESID 804 (L): CA 56.161 56.161 55.822 0.339 RESID 804 (L): CB 42.888 42.888 42.385 0.503 RESID 804 (L): H 10.338 10.338 8.805 1.533 RESID 805 (G): N 110.909 110.909 106.815 4.094 RESID 805 (G): CA 45.281 45.281 45.371 -0.090 RESID 805 (G): H 10.955 10.955 9.050 1.905 RESID 806 (V): N 111.683 111.683 112.577 -0.894 RESID 806 (V): HA 4.583 4.583 5.133 -0.550 RESID 806 (V): CA 59.415 59.415 59.333 0.082 RESID 806 (V): CB 36.303 36.303 35.255 1.048 RESID 806 (V): H 6.806 6.806 7.409 -0.603 RESID 807 (V): N 123.649 123.649 119.924 3.725 RESID 807 (V): HA 4.186 4.186 4.422 -0.236 RESID 807 (V): CA 61.680 61.680 60.269 1.411 RESID 807 (V): CB 32.903 32.903 34.965 -2.062 RESID 807 (V): H 9.156 9.156 8.788 0.368 RESID 808 (T): N 116.404 116.404 119.323 -2.919 RESID 808 (T): HA 4.782 4.782 4.783 -0.001 RESID 808 (T): CA 62.526 62.526 59.930 2.596 RESID 808 (T): CB 69.707 69.707 71.105 -1.398 RESID 808 (T): H 7.948 7.948 8.229 -0.281 RESID 809 (F): N 121.514 121.514 124.383 -2.869 RESID 809 (F): HA 3.502 3.502 4.399 -0.897 RESID 809 (F): CA 61.778 61.778 62.410 -0.632 RESID 809 (F): CB 38.435 38.435 38.791 -0.355 RESID 809 (F): H 8.528 8.528 8.188 0.340 RESID 810 (Q): N 116.869 116.869 118.257 -1.388 RESID 810 (Q): HA 3.621 3.621 3.655 -0.034 RESID 810 (Q): CA 58.548 58.548 58.012 0.536 RESID 810 (Q): CB 28.397 28.397 27.945 0.452 RESID 810 (Q): H 8.638 8.638 8.209 0.429 RESID 811 (A): N 121.318 121.318 122.682 -1.364 RESID 811 (A): HA 4.148 4.148 3.973 0.175 RESID 811 (A): CA 55.089 55.089 54.586 0.503 RESID 811 (A): CB 19.240 19.240 18.589 0.651 RESID 811 (A): H 7.795 7.795 7.497 0.298 RESID 812 (F): N 119.498 119.498 116.255 3.243 RESID 812 (F): HA 4.177 4.177 3.825 0.352 RESID 812 (F): CA 60.497 60.497 59.222 1.275 RESID 812 (F): CB 39.026 39.026 38.635 0.391 RESID 812 (F): H 8.093 8.093 7.642 0.451 RESID 813 (I): N 119.554 119.554 117.612 1.942 RESID 813 (I): HA 3.145 3.145 2.576 0.569 RESID 813 (I): CA 62.176 62.176 63.159 -0.983 RESID 813 (I): CB 35.790 35.790 35.724 0.066 RESID 813 (I): H 8.316 8.316 6.462 1.854 RESID 814 (D): N 123.772 123.772 120.616 3.156 RESID 814 (D): HA 4.240 4.240 4.141 0.099 RESID 814 (D): CA 57.903 57.903 57.804 0.099 RESID 814 (D): CB 40.242 40.242 41.186 -0.944 RESID 814 (D): H 8.434 8.434 7.351 1.083 RESID 815 (F): N 121.079 121.079 115.428 5.651 RESID 815 (F): HA 4.173 4.173 4.336 -0.163 RESID 815 (F): CA 61.125 61.125 58.875 2.250 RESID 815 (F): CB 39.292 39.292 37.732 1.560 RESID 815 (F): H 7.904 7.904 6.941 0.963 RESID 816 (M): N 117.231 117.231 120.837 -3.606 RESID 816 (M): HA 3.864 3.864 4.280 -0.416 RESID 816 (M): CA 55.934 55.934 58.007 -2.073 RESID 816 (M): CB 30.451 30.451 31.369 -0.918 RESID 816 (M): H 8.270 8.270 7.392 0.878 RESID 817 (S): N 114.308 114.308 114.837 -0.529 RESID 817 (S): HA 4.209 4.209 4.227 -0.018 RESID 817 (S): CA 60.410 60.410 60.805 -0.395 RESID 817 (S): CB 63.328 63.328 62.769 0.559 RESID 817 (S): H 8.100 8.100 7.821 0.279 RESID 818 (R): N 121.459 121.459 120.272 1.187 RESID 818 (R): HA 4.164 4.164 4.414 -0.250 RESID 818 (R): CA 57.468 57.468 57.204 0.264 RESID 818 (R): CB 30.385 30.385 30.207 0.178 RESID 818 (R): H 7.329 7.329 7.745 -0.416 RESID 819 (E): N 119.944 119.944 118.622 1.322 RESID 819 (E): HA 4.164 4.164 4.252 -0.088 RESID 819 (E): CA 57.468 57.468 58.336 -0.868 RESID 819 (E): CB 30.526 30.526 29.051 1.475 RESID 819 (E): H 8.059 8.059 8.410 -0.351 RESID 820 (T): N 112.658 112.658 114.130 -1.472 RESID 820 (T): HA 4.309 4.309 4.219 0.090 RESID 820 (T): CA 62.191 62.191 63.573 -1.382 RESID 820 (T): CB 69.877 69.877 69.184 0.692 RESID 820 (T): H 7.789 7.789 7.613 0.176 RESID 821 (A): N 126.145 126.145 122.332 3.813 RESID 821 (A): HA 4.332 4.332 3.996 0.336 RESID 821 (A): CA 52.816 52.816 53.356 -0.540 RESID 821 (A): CB 19.459 19.459 17.349 2.110 RESID 821 (A): H 8.003 8.003 7.308 0.695 RESID 822 (D): N 120.003 120.003 118.350 1.653 RESID 822 (D): HA 4.642 4.642 4.658 -0.016 RESID 822 (D): CA 54.439 54.439 54.573 -0.134 RESID 822 (D): CB 40.866 40.866 40.822 0.044 RESID 822 (D): H 8.330 8.330 8.500 -0.170 RESID 823 (T): N 114.181 114.181 109.315 4.866 RESID 823 (T): HA 4.304 4.304 4.477 -0.173 RESID 823 (T): CA 62.284 62.284 60.364 1.921 RESID 823 (T): CB 69.738 69.738 69.721 0.017 RESID 823 (T): H 8.093 8.093 7.567 0.526 RESID 824 (D): N 123.285 123.285 123.022 0.263 RESID 824 (D): HA 4.651 4.651 4.604 0.047 RESID 824 (D): CA 54.595 54.595 54.444 0.151 RESID 824 (D): CB 41.145 41.145 42.147 -1.002 RESID 824 (D): H 8.426 8.426 8.162 0.264 RESID 825 (T): N 114.970 114.970 113.957 1.013 RESID 825 (T): HA 4.313 4.313 4.080 0.233 RESID 825 (T): CA 62.329 62.329 64.658 -2.329 RESID 825 (T): CB 69.541 69.541 68.998 0.543 RESID 825 (T): H 8.157 8.157 8.319 -0.162 RESID 826 (A): N 124.991 124.991 122.519 2.472 RESID 826 (A): HA 4.201 4.201 4.227 -0.026 RESID 826 (A): CA 54.473 54.473 54.260 0.213 RESID 826 (A): CB 18.696 18.696 18.170 0.526 RESID 826 (A): H 8.374 8.374 7.997 0.377 RESID 827 (D): N 117.795 117.795 118.189 -0.394 RESID 827 (D): HA 4.462 4.462 4.355 0.107 RESID 827 (D): CA 56.151 56.151 57.170 -1.019 RESID 827 (D): CB 40.929 40.929 40.923 0.006 RESID 827 (D): H 8.255 8.255 8.129 0.126 RESID 828 (Q): N 120.646 120.646 118.603 2.043 RESID 828 (Q): HA 4.121 4.121 4.025 0.096 RESID 828 (Q): CA 57.950 57.950 58.719 -0.769 RESID 828 (Q): CB 28.586 28.586 28.607 -0.021 RESID 828 (Q): H 8.086 8.086 7.665 0.421 RESID 829 (V): N 120.933 120.933 119.390 1.543 RESID 829 (V): HA 3.551 3.551 3.771 -0.220 RESID 829 (V): CA 65.321 65.321 64.619 0.702 RESID 829 (V): CB 31.750 31.750 31.462 0.288 RESID 829 (V): H 8.048 8.048 7.465 0.583 RESID 830 (M): N 119.386 119.386 121.623 -2.237 RESID 830 (M): HA 4.030 4.030 4.470 -0.440 RESID 830 (M): CA 58.013 58.013 58.668 -0.655 RESID 830 (M): CB 32.110 32.110 32.374 -0.264 RESID 830 (M): H 8.088 8.088 8.427 -0.339 RESID 831 (A): N 121.027 121.027 121.107 -0.080 RESID 831 (A): HA 4.075 4.075 4.018 0.057 RESID 831 (A): CA 54.619 54.619 55.877 -1.258 RESID 831 (A): CB 18.126 18.126 18.039 0.087 RESID 831 (A): H 7.829 7.829 8.354 -0.525 RESID 832 (S): N 114.314 114.314 114.842 -0.528 RESID 832 (S): HA 4.181 4.181 4.125 0.056 RESID 832 (S): CA 61.039 61.039 61.227 -0.188 RESID 832 (S): CB 62.671 62.671 62.367 0.304 RESID 832 (S): H 7.711 7.711 7.334 0.377 RESID 833 (F): N 121.898 121.898 122.170 -0.272 RESID 833 (F): HA 4.230 4.230 4.233 -0.003 RESID 833 (F): CA 58.434 58.434 60.024 -1.590 RESID 833 (F): CB 38.249 38.249 38.007 0.242 RESID 833 (F): H 7.717 7.717 7.267 0.450 RESID 834 (K): N 118.752 118.752 119.893 -1.141 RESID 834 (K): HA 3.622 3.622 3.918 -0.296 RESID 834 (K): CA 59.425 59.425 59.510 -0.085 RESID 834 (K): CB 32.184 32.184 32.278 -0.094 RESID 834 (K): H 7.844 7.844 8.047 -0.203 RESID 835 (I): N 118.528 118.528 117.419 1.109 RESID 835 (I): HA 3.770 3.770 3.786 -0.016 RESID 835 (I): CA 63.719 63.719 64.197 -0.478 RESID 835 (I): CB 37.906 37.906 38.302 -0.396 RESID 835 (I): H 7.311 7.311 7.262 0.049 RESID 836 (L): N 121.176 121.176 116.919 4.257 RESID 836 (L): HA 3.990 3.990 4.403 -0.413 RESID 836 (L): CA 57.166 57.166 56.822 0.344 RESID 836 (L): CB 42.496 42.496 41.784 0.712 RESID 836 (L): H 7.617 7.617 7.243 0.374 RESID 837 (A): N 119.189 119.189 121.472 -2.283 RESID 837 (A): HA 3.924 3.924 4.261 -0.337 RESID 837 (A): CA 53.417 53.417 53.145 0.272 RESID 837 (A): CB 19.392 19.392 17.855 1.536 RESID 837 (A): H 8.092 8.092 8.621 -0.529 RESID 838 (G): N 106.965 106.965 107.709 -0.744 RESID 838 (G): CA 47.029 47.029 46.986 0.043 RESID 838 (G): H 7.667 7.667 8.073 -0.406 RESID 839 (D): N 122.392 122.392 120.217 2.175 RESID 839 (D): HA 4.517 4.517 4.609 -0.092 RESID 839 (D): CA 54.581 54.581 55.364 -0.783 RESID 839 (D): CB 40.584 40.584 41.203 -0.619 RESID 839 (D): H 8.703 8.703 7.979 0.724 RESID 840 (K): N 117.603 117.603 116.883 0.720 RESID 840 (K): HA 4.332 4.332 4.612 -0.280 RESID 840 (K): CA 55.967 55.967 55.007 0.960 RESID 840 (K): CB 33.751 33.751 34.880 -1.129 RESID 840 (K): H 7.592 7.592 7.990 -0.398 RESID 841 (N): N 116.654 116.654 116.746 -0.092 RESID 841 (N): HA 4.642 4.642 5.023 -0.381 RESID 841 (N): CA 53.696 53.696 53.079 0.617 RESID 841 (N): CB 39.256 39.256 39.660 -0.404 RESID 841 (N): H 8.689 8.689 8.809 -0.120 RESID 842 (Y): N 112.231 112.231 114.093 -1.862 RESID 842 (Y): HA 5.013 5.013 4.989 0.024 RESID 842 (Y): CA 55.133 55.133 57.039 -1.906 RESID 842 (Y): CB 40.628 40.628 39.160 1.468 RESID 842 (Y): H 6.638 6.638 7.297 -0.659 RESID 843 (I): N 115.455 115.455 119.394 -3.939 RESID 843 (I): HA 4.800 4.800 4.308 0.492 RESID 843 (I): CA 59.462 59.462 58.604 0.858 RESID 843 (I): CB 43.469 43.469 42.738 0.731 RESID 843 (I): H 8.626 8.626 9.051 -0.425 RESID 844 (T): N 117.140 117.140 117.816 -0.676 RESID 844 (T): HA 5.393 5.393 5.199 0.194 RESID 844 (T): CA 60.380 60.380 59.881 0.499 RESID 844 (T): CB 71.475 71.475 71.168 0.307 RESID 844 (T): H 9.329 9.329 8.805 0.524 RESID 845 (M): N 119.879 119.879 120.003 -0.124 RESID 845 (M): HA 3.852 3.852 4.001 -0.149 RESID 845 (M): CA 60.389 60.389 60.458 -0.069 RESID 845 (M): CB 33.110 33.110 32.140 0.970 RESID 845 (M): H 8.555 8.555 8.540 0.015 RESID 846 (D): N 116.360 116.360 119.023 -2.663 RESID 846 (D): HA 4.310 4.310 4.364 -0.054 RESID 846 (D): CA 57.489 57.489 57.407 0.082 RESID 846 (D): CB 40.672 40.672 40.864 -0.192 RESID 846 (D): H 8.375 8.375 8.474 -0.099 RESID 847 (E): N 120.575 120.575 118.936 1.639 RESID 847 (E): HA 3.886 3.886 4.053 -0.167 RESID 847 (E): CA 59.754 59.754 58.987 0.767 RESID 847 (E): CB 29.757 29.757 29.890 -0.133 RESID 847 (E): H 7.852 7.852 7.619 0.233 RESID 848 (L): N 118.753 118.753 118.029 0.724 RESID 848 (L): HA 3.860 3.860 4.231 -0.371 RESID 848 (L): CA 58.683 58.683 58.084 0.599 RESID 848 (L): CB 42.524 42.524 41.430 1.094 RESID 848 (L): H 7.834 7.834 7.933 -0.099 RESID 849 (R): N 113.976 113.976 118.271 -4.295 RESID 849 (R): HA 3.960 3.960 4.095 -0.135 RESID 849 (R): CA 58.596 58.596 58.894 -0.298 RESID 849 (R): CB 30.145 30.145 30.020 0.125 RESID 849 (R): H 8.055 8.055 7.803 0.252 RESID 850 (R): N 118.184 118.184 118.433 -0.249 RESID 850 (R): HA 4.231 4.231 4.214 0.017 RESID 850 (R): CA 58.379 58.379 58.595 -0.216 RESID 850 (R): CB 31.113 31.113 29.890 1.223 RESID 850 (R): H 7.739 7.739 7.791 -0.052 RESID 851 (E): N 115.550 115.550 119.206 -3.656 RESID 851 (E): HA 4.380 4.380 4.256 0.124 RESID 851 (E): CA 56.994 56.994 58.265 -1.271 RESID 851 (E): CB 31.685 31.685 30.682 1.003 RESID 851 (E): H 7.591 7.591 7.667 -0.076 RESID 852 (L): N 119.170 119.170 119.876 -0.706 RESID 852 (L): HA 4.926 4.926 4.867 0.059 RESID 852 (L): CA 52.291 52.291 52.203 0.088 RESID 852 (L): CB 42.638 42.638 42.024 0.614 RESID 852 (L): H 7.891 7.891 7.674 0.217 RESID 854 (P): HA 4.305 4.305 4.596 -0.291 RESID 854 (P): CA 66.402 66.402 62.233 4.169 RESID 854 (P): CB 32.324 32.324 32.333 -0.009 RESID 855 (D): N 114.853 114.853 118.755 -3.902 RESID 855 (D): HA 4.379 4.379 4.363 0.016 RESID 855 (D): CA 57.058 57.058 56.900 0.158 RESID 855 (D): CB 39.239 39.239 40.109 -0.870 RESID 855 (D): H 8.796 8.796 8.627 0.169 RESID 856 (Q): N 121.513 121.513 118.612 2.901 RESID 856 (Q): HA 4.240 4.240 3.984 0.256 RESID 856 (Q): CA 58.384 58.384 58.633 -0.249 RESID 856 (Q): CB 29.343 29.343 27.959 1.383 RESID 856 (Q): H 7.471 7.471 8.419 -0.948 RESID 857 (A): N 122.821 122.821 122.148 0.673 RESID 857 (A): HA 3.830 3.830 3.953 -0.123 RESID 857 (A): CA 56.405 56.405 55.843 0.562 RESID 857 (A): CB 17.984 17.984 18.294 -0.310 RESID 857 (A): H 8.889 8.889 8.240 0.649 RESID 858 (E): N 114.091 114.091 119.267 -5.176 RESID 858 (E): HA 4.056 4.056 4.063 -0.007 RESID 858 (E): CA 58.781 58.781 59.267 -0.487 RESID 858 (E): CB 28.667 28.667 29.359 -0.692 RESID 858 (E): H 8.143 8.143 8.284 -0.141 RESID 859 (Y): N 120.670 120.670 119.120 1.550 RESID 859 (Y): HA 4.127 4.127 4.272 -0.145 RESID 859 (Y): CA 61.148 61.148 61.455 -0.307 RESID 859 (Y): CB 38.738 38.738 37.813 0.925 RESID 859 (Y): H 7.708 7.708 8.818 -1.110 RESID 860 (C): N 115.848 115.848 119.540 -3.692 RESID 860 (C): HA 4.188 4.188 4.027 0.161 RESID 860 (C): CA 64.438 64.438 64.301 0.137 RESID 860 (C): CB 27.465 27.465 27.356 0.109 RESID 860 (C): H 8.119 8.119 7.982 0.137 RESID 861 (I): N 120.124 120.124 120.877 -0.753 RESID 861 (I): HA 3.364 3.364 3.571 -0.207 RESID 861 (I): CA 65.732 65.732 65.738 -0.006 RESID 861 (I): CB 38.722 38.722 37.722 1.000 RESID 861 (I): H 8.451 8.451 8.490 -0.039 RESID 862 (A): N 116.691 116.691 119.823 -3.132 RESID 862 (A): HA 4.250 4.250 4.126 0.124 RESID 862 (A): CA 53.428 53.428 53.847 -0.419 RESID 862 (A): CB 19.075 19.075 18.293 0.782 RESID 862 (A): H 7.304 7.304 8.049 -0.745 RESID 863 (R): N 117.259 117.259 115.871 1.388 RESID 863 (R): HA 4.292 4.292 4.100 0.192 RESID 863 (R): CA 56.439 56.439 55.253 1.186 RESID 863 (R): CB 31.458 31.458 31.689 -0.231 RESID 863 (R): H 7.357 7.357 7.582 -0.225 RESID 864 (M): N 117.570 117.570 120.386 -2.816 RESID 864 (M): HA 4.598 4.598 4.042 0.556 RESID 864 (M): CA 55.180 55.180 56.723 -1.543 RESID 864 (M): CB 37.428 37.428 33.678 3.750 RESID 864 (M): H 7.147 7.147 7.923 -0.776 RESID 865 (A): N 124.616 124.616 128.090 -3.474 RESID 865 (A): HA 3.933 3.933 4.725 -0.792 RESID 865 (A): CA 49.280 49.280 50.222 -0.942 RESID 865 (A): CB 18.649 18.649 18.405 0.244 RESID 865 (A): H 8.548 8.548 8.594 -0.046 RESID 866 (P): HA 4.519 4.519 4.475 0.044 RESID 866 (P): CA 62.821 62.821 62.494 0.327 RESID 866 (P): CB 31.991 31.991 32.211 -0.220 RESID 867 (Y): N 122.454 122.454 124.915 -2.461 RESID 867 (Y): HA 4.155 4.155 4.601 -0.446 RESID 867 (Y): CA 56.951 56.951 57.713 -0.762 RESID 867 (Y): CB 43.347 43.347 40.090 3.257 RESID 867 (Y): H 8.127 8.127 8.176 -0.049 RESID 869 (G): N 105.881 105.881 110.401 -4.520 RESID 869 (G): CA 45.090 45.090 42.788 2.302 RESID 869 (G): H 5.440 5.440 6.888 -1.448 RESID 870 (P): HA 4.361 4.361 4.386 -0.025 RESID 870 (P): CA 64.841 64.841 64.469 0.372 RESID 870 (P): CB 31.630 31.630 32.193 -0.563 RESID 871 (D): N 116.217 116.217 119.564 -3.347 RESID 871 (D): HA 4.636 4.636 4.947 -0.311 RESID 871 (D): CA 52.950 52.950 53.593 -0.643 RESID 871 (D): CB 39.150 39.150 40.928 -1.778 RESID 871 (D): H 9.263 9.263 8.056 1.207 RESID 872 (S): N 112.352 112.352 115.995 -3.643 RESID 872 (S): HA 3.530 3.530 4.285 -0.755 RESID 872 (S): CA 59.184 59.184 59.045 0.139 RESID 872 (S): CB 63.286 63.286 64.039 -0.753 RESID 872 (S): H 7.487 7.487 7.570 -0.083 RESID 873 (V): N 113.588 113.588 114.766 -1.178 RESID 873 (V): HA 4.753 4.753 4.632 0.121 RESID 873 (V): CA 58.068 58.068 58.131 -0.063 RESID 873 (V): CB 32.917 32.917 33.367 -0.450 RESID 873 (V): H 6.411 6.411 7.689 -1.278 RESID 874 (P): HA 4.330 4.330 4.422 -0.092 RESID 874 (P): CA 64.310 64.310 64.228 0.082 RESID 874 (P): CB 31.623 31.623 31.394 0.229 RESID 875 (G): N 112.109 112.109 107.457 4.652 RESID 875 (G): CA 45.492 45.492 43.729 1.763 RESID 875 (G): H 8.798 8.798 7.909 0.889 RESID 876 (A): N 120.267 120.267 124.043 -3.776 RESID 876 (A): HA 4.137 4.137 5.312 -1.175 RESID 876 (A): CA 53.263 53.263 50.690 2.573 RESID 876 (A): CB 20.554 20.554 21.035 -0.481 RESID 876 (A): H 7.762 7.762 7.650 0.112 RESID 877 (L): N 125.696 125.696 122.801 2.895 RESID 877 (L): HA 4.804 4.804 5.104 -0.300 RESID 877 (L): CA 54.292 54.292 53.917 0.375 RESID 877 (L): CB 44.841 44.841 46.648 -1.807 RESID 877 (L): H 9.598 9.598 9.307 0.291 RESID 878 (D): N 119.836 119.836 122.669 -2.833 RESID 878 (D): HA 4.919 4.919 5.101 -0.182 RESID 878 (D): CA 52.130 52.130 52.667 -0.537 RESID 878 (D): CB 40.798 40.798 41.964 -1.166 RESID 878 (D): H 9.028 9.028 8.844 0.184 RESID 879 (Y): N 126.600 126.600 125.635 0.965 RESID 879 (Y): HA 4.618 4.618 4.176 0.442 RESID 879 (Y): CA 59.557 59.557 59.895 -0.338 RESID 879 (Y): CB 37.524 37.524 38.116 -0.592 RESID 879 (Y): H 7.454 7.454 8.054 -0.600 RESID 880 (M): N 119.910 119.910 118.278 1.632 RESID 880 (M): HA 4.619 4.619 3.521 1.098 RESID 880 (M): CA 56.205 56.205 57.896 -1.691 RESID 880 (M): CB 32.338 32.338 31.898 0.441 RESID 880 (M): H 7.620 7.620 7.382 0.238 RESID 881 (S): N 114.353 114.353 114.329 0.024 RESID 881 (S): HA 4.501 4.501 4.281 0.220 RESID 881 (S): CA 58.957 58.957 59.963 -1.006 RESID 881 (S): CB 64.284 64.284 62.919 1.365 RESID 881 (S): H 7.721 7.721 7.709 0.012 RESID 882 (F): N 122.746 122.746 124.093 -1.347 RESID 882 (F): HA 4.749 4.749 4.695 0.054 RESID 882 (F): CA 59.451 59.451 60.110 -0.659 RESID 882 (F): CB 40.296 40.296 38.794 1.502 RESID 882 (F): H 7.386 7.386 7.604 -0.218 RESID 883 (S): N 120.214 120.214 114.366 5.848 RESID 883 (S): HA 4.338 4.338 3.888 0.450 RESID 883 (S): CA 57.455 57.455 61.058 -3.603 RESID 883 (S): CB 64.684 64.684 62.657 2.027 RESID 883 (S): H 7.464 7.464 8.314 -0.850 RESID 884 (T): N 110.671 110.671 112.320 -1.649 RESID 884 (T): HA 4.008 4.008 4.337 -0.329 RESID 884 (T): CA 63.367 63.367 61.248 2.119 RESID 884 (T): CB 69.088 69.088 69.472 -0.384 RESID 884 (T): H 7.993 7.993 7.711 0.282 RESID 885 (A): N 125.453 125.453 123.940 1.513 RESID 885 (A): HA 4.270 4.270 4.736 -0.466 RESID 885 (A): CA 52.160 52.160 51.907 0.253 RESID 885 (A): CB 19.310 19.310 21.337 -2.027 RESID 885 (A): H 7.905 7.905 7.454 0.451 RESID 886 (L): N 120.791 120.791 120.577 0.214 RESID 886 (L): HA 4.047 4.047 5.691 -1.644 RESID 886 (L): CA 55.496 55.496 54.191 1.305 RESID 886 (L): CB 42.339 42.339 45.805 -3.466 RESID 886 (L): H 8.087 8.087 8.309 -0.222 RESID 887 (Y): N 121.620 121.620 116.575 5.045 RESID 887 (Y): HA 4.403 4.403 4.980 -0.577 RESID 887 (Y): CA 58.794 58.794 56.945 1.849 RESID 887 (Y): CB 38.621 38.621 39.599 -0.978 RESID 887 (Y): H 8.272 8.272 7.908 0.364 RESID 888 (G): N 112.443 112.443 107.313 5.130 RESID 888 (G): CA 45.195 45.195 44.715 0.480 RESID 888 (G): H 8.087 8.087 8.129 -0.042 RESID 889 (E): N 120.272 120.272 117.399 2.873 RESID 889 (E): HA 4.295 4.295 4.580 -0.285 RESID 889 (E): CA 56.593 56.593 55.649 0.944 RESID 889 (E): CB 30.601 30.601 33.112 -2.511 RESID 889 (E): H 7.991 7.991 7.483 0.508 RESID 890 (S): N 116.330 116.330 117.130 -0.800 RESID 890 (S): HA 4.452 4.452 4.813 -0.361 RESID 890 (S): CA 58.334 58.334 57.666 0.668 RESID 890 (S): CB 64.174 64.174 65.336 -1.162 RESID 890 (S): H 8.325 8.325 8.278 0.047 RESID 891 (D): N 122.987 122.987 120.871 2.116 RESID 891 (D): HA 4.652 4.652 4.879 -0.227 RESID 891 (D): CA 54.534 54.534 54.845 -0.311 RESID 891 (D): CB 40.981 40.981 41.040 -0.059 RESID 891 (D): H 8.387 8.387 8.612 -0.225 N HA C CA CB H RESID 744 (S): -0.568 -0.311 ----- 0.530 0.070 0.437 RESID 745 (Q): 0.953 -0.146 ----- -0.184 -0.087 0.037 RESID 746 (E): 0.439 -0.103 ----- 1.558 0.128 0.064 RESID 747 (Q): 0.314 -0.412 ----- -0.409 -0.268 -0.197 RESID 748 (M): 1.807 -0.289 ----- -0.979 -1.321 0.193 RESID 749 (N): -1.949 0.061 ----- -0.810 -0.493 0.312 RESID 750 (E): 2.572 0.154 ----- 0.849 0.362 -0.141 RESID 751 (F): -1.331 0.631 ----- -3.848 -1.471 0.283 RESID 752 (R): 0.745 -0.141 ----- -3.073 0.271 0.280 RESID 753 (A): -0.998 0.045 ----- 0.336 -0.102 -0.371 RESID 754 (S): 0.125 0.102 ----- 1.451 -0.205 -0.076 RESID 755 (F): -0.074 -0.301 ----- 1.851 1.179 0.159 RESID 756 (N): -3.673 0.817 ----- 0.463 -0.566 0.634 RESID 757 (H): 0.311 -0.183 ----- -0.276 0.013 -0.045 RESID 758 (F): -3.909 -0.253 ----- -0.318 0.519 -1.082 RESID 759 (D): 2.176 -0.181 ----- 0.173 -0.390 -0.917 RESID 760 (R): 1.310 -0.380 ----- 1.028 -0.145 0.044 RESID 761 (D): -3.245 -0.020 ----- -0.755 -1.071 0.665 RESID 762 (H): 3.849 -0.169 ----- 0.365 -0.375 0.037 RESID 763 (S): 2.064 0.245 ----- 0.127 1.169 1.407 RESID 764 (G): 6.915 ----- ----- 0.062 ----- 1.799 RESID 765 (T): -0.245 -0.067 ----- -1.084 0.803 0.401 RESID 766 (L): -2.506 0.101 ----- -0.503 -1.780 0.110 RESID 767 (G): 1.343 ----- ----- 0.435 ----- -0.500 RESID 768 (P): ----- -0.126 ----- 1.469 0.055 ----- RESID 769 (E): -5.115 0.081 ----- 0.149 -0.334 -0.269 RESID 770 (E): 0.525 -0.110 ----- 0.186 0.707 -0.256 RESID 771 (F): 0.721 0.140 ----- -0.965 -0.141 0.345 RESID 772 (K): -0.227 -0.764 ----- 0.985 -0.605 0.690 RESID 773 (A): -2.759 -0.343 ----- 0.535 -0.409 -0.916 RESID 774 (C): 4.330 0.377 ----- 0.329 -0.222 0.093 RESID 775 (L): 1.108 0.210 ----- 1.099 -0.615 1.417 RESID 776 (I): 3.571 0.101 ----- 1.113 0.687 1.091 RESID 777 (S): 2.976 0.141 ----- 0.563 -0.025 0.294 RESID 778 (L): 2.562 0.099 ----- -0.106 -0.169 -0.115 RESID 779 (G): 0.495 ----- ----- 0.570 ----- 0.342 RESID 780 (Y): 2.121 -0.358 ----- 2.304 -0.851 0.439 RESID 781 (D): -2.107 -0.076 ----- -0.046 0.802 -0.308 RESID 782 (I): 3.471 -0.063 ----- -0.924 0.548 -0.432 RESID 783 (G): 1.134 ----- ----- -0.222 ----- -0.604 RESID 784 (N): 2.112 0.669 ----- -1.823 -0.639 -0.018 RESID 785 (D): 0.990 0.011 ----- -0.441 -1.198 0.095 RESID 786 (P): ----- -0.027 ----- 0.994 -0.134 ----- RESID 787 (Q): -0.067 -0.145 ----- 0.814 0.075 -0.218 RESID 788 (G): 4.325 ----- ----- 1.045 ----- 0.432 RESID 789 (E): -0.763 0.039 ----- -0.479 0.107 0.108 RESID 790 (A): 1.718 0.139 ----- -0.162 -0.511 0.468 RESID 791 (E): 5.345 0.568 ----- 0.755 -1.242 0.560 RESID 792 (F): -2.444 -0.039 ----- 1.003 -0.673 0.226 RESID 793 (A): -2.185 0.284 ----- -0.181 -0.509 -0.309 RESID 794 (R): 3.916 -0.080 ----- 1.032 0.122 0.736 RESID 795 (I): 0.616 -0.087 ----- 0.814 0.484 0.655 RESID 796 (M): 1.154 0.180 ----- -2.999 -2.382 0.381 RESID 797 (S): 0.824 -0.116 ----- -0.204 0.148 0.337 RESID 798 (I): 1.133 -0.203 ----- 0.468 -0.091 -0.230 RESID 799 (V): -1.679 0.208 ----- -0.102 0.383 -0.118 RESID 800 (D): 0.542 0.252 ----- 0.166 -0.364 0.574 RESID 801 (P): ----- -0.135 ----- 0.952 -0.419 ----- RESID 802 (N): -2.106 0.114 ----- -0.097 -0.308 1.137 RESID 803 (R): 1.146 -0.257 ----- 0.379 -0.639 0.147 RESID 804 (L): 2.920 0.040 ----- 0.339 0.503 1.533 RESID 805 (G): 4.094 ----- ----- -0.090 ----- 1.905 RESID 806 (V): -0.894 -0.550 ----- 0.082 1.048 -0.603 RESID 807 (V): 3.725 -0.236 ----- 1.411 -2.062 0.368 RESID 808 (T): -2.919 -0.001 ----- 2.596 -1.398 -0.281 RESID 809 (F): -2.869 -0.897 ----- -0.632 -0.355 0.340 RESID 810 (Q): -1.388 -0.034 ----- 0.536 0.452 0.429 RESID 811 (A): -1.364 0.175 ----- 0.503 0.651 0.298 RESID 812 (F): 3.243 0.352 ----- 1.275 0.391 0.451 RESID 813 (I): 1.942 0.569 ----- -0.983 0.066 1.854 RESID 814 (D): 3.156 0.099 ----- 0.099 -0.944 1.083 RESID 815 (F): 5.651 -0.163 ----- 2.250 1.560 0.963 RESID 816 (M): -3.606 -0.416 ----- -2.073 -0.918 0.878 RESID 817 (S): -0.529 -0.018 ----- -0.395 0.559 0.279 RESID 818 (R): 1.187 -0.250 ----- 0.264 0.178 -0.416 RESID 819 (E): 1.322 -0.088 ----- -0.868 1.475 -0.351 RESID 820 (T): -1.472 0.090 ----- -1.382 0.692 0.176 RESID 821 (A): 3.813 0.336 ----- -0.540 2.110 0.695 RESID 822 (D): 1.653 -0.016 ----- -0.134 0.044 -0.170 RESID 823 (T): 4.866 -0.173 ----- 1.921 0.017 0.526 RESID 824 (D): 0.263 0.047 ----- 0.151 -1.002 0.264 RESID 825 (T): 1.013 0.233 ----- -2.329 0.543 -0.162 RESID 826 (A): 2.472 -0.026 ----- 0.213 0.526 0.377 RESID 827 (D): -0.394 0.107 ----- -1.019 0.006 0.126 RESID 828 (Q): 2.043 0.096 ----- -0.769 -0.021 0.421 RESID 829 (V): 1.543 -0.220 ----- 0.702 0.288 0.583 RESID 830 (M): -2.237 -0.440 ----- -0.655 -0.264 -0.339 RESID 831 (A): -0.080 0.057 ----- -1.258 0.087 -0.525 RESID 832 (S): -0.528 0.056 ----- -0.188 0.304 0.377 RESID 833 (F): -0.272 -0.003 ----- -1.590 0.242 0.450 RESID 834 (K): -1.141 -0.296 ----- -0.085 -0.094 -0.203 RESID 835 (I): 1.109 -0.016 ----- -0.478 -0.396 0.049 RESID 836 (L): 4.257 -0.413 ----- 0.344 0.712 0.374 RESID 837 (A): -2.283 -0.337 ----- 0.272 1.536 -0.529 RESID 838 (G): -0.744 ----- ----- 0.043 ----- -0.406 RESID 839 (D): 2.175 -0.092 ----- -0.783 -0.619 0.724 RESID 840 (K): 0.720 -0.280 ----- 0.960 -1.129 -0.398 RESID 841 (N): -0.092 -0.381 ----- 0.617 -0.404 -0.120 RESID 842 (Y): -1.862 0.024 ----- -1.906 1.468 -0.659 RESID 843 (I): -3.939 0.492 ----- 0.858 0.731 -0.425 RESID 844 (T): -0.676 0.194 ----- 0.499 0.307 0.524 RESID 845 (M): -0.124 -0.149 ----- -0.069 0.970 0.015 RESID 846 (D): -2.663 -0.054 ----- 0.082 -0.192 -0.099 RESID 847 (E): 1.639 -0.167 ----- 0.767 -0.133 0.233 RESID 848 (L): 0.724 -0.371 ----- 0.599 1.094 -0.099 RESID 849 (R): -4.295 -0.135 ----- -0.298 0.125 0.252 RESID 850 (R): -0.249 0.017 ----- -0.216 1.223 -0.052 RESID 851 (E): -3.656 0.124 ----- -1.271 1.003 -0.076 RESID 852 (L): -0.706 0.059 ----- 0.088 0.614 0.217 RESID 854 (P): ----- -0.291 ----- 4.169 -0.009 ----- RESID 855 (D): -3.902 0.016 ----- 0.158 -0.870 0.169 RESID 856 (Q): 2.901 0.256 ----- -0.249 1.383 -0.948 RESID 857 (A): 0.673 -0.123 ----- 0.562 -0.310 0.649 RESID 858 (E): -5.176 -0.007 ----- -0.487 -0.692 -0.141 RESID 859 (Y): 1.550 -0.145 ----- -0.307 0.925 -1.110 RESID 860 (C): -3.692 0.161 ----- 0.137 0.109 0.137 RESID 861 (I): -0.753 -0.207 ----- -0.006 1.000 -0.039 RESID 862 (A): -3.132 0.124 ----- -0.419 0.782 -0.745 RESID 863 (R): 1.388 0.192 ----- 1.186 -0.231 -0.225 RESID 864 (M): -2.816 0.556 ----- -1.543 3.750 -0.776 RESID 865 (A): -3.474 -0.792 ----- -0.942 0.244 -0.046 RESID 866 (P): ----- 0.044 ----- 0.327 -0.220 ----- RESID 867 (Y): -2.461 -0.446 ----- -0.762 3.257 -0.049 RESID 869 (G): -4.520 ----- ----- 2.302 ----- -1.448 RESID 870 (P): ----- -0.025 ----- 0.372 -0.563 ----- RESID 871 (D): -3.347 -0.311 ----- -0.643 -1.778 1.207 RESID 872 (S): -3.643 -0.755 ----- 0.139 -0.753 -0.083 RESID 873 (V): -1.178 0.121 ----- -0.063 -0.450 -1.278 RESID 874 (P): ----- -0.092 ----- 0.082 0.229 ----- RESID 875 (G): 4.652 ----- ----- 1.763 ----- 0.889 RESID 876 (A): -3.776 -1.175 ----- 2.573 -0.481 0.112 RESID 877 (L): 2.895 -0.300 ----- 0.375 -1.807 0.291 RESID 878 (D): -2.833 -0.182 ----- -0.537 -1.166 0.184 RESID 879 (Y): 0.965 0.442 ----- -0.338 -0.592 -0.600 RESID 880 (M): 1.632 1.098 ----- -1.691 0.441 0.238 RESID 881 (S): 0.024 0.220 ----- -1.006 1.365 0.012 RESID 882 (F): -1.347 0.054 ----- -0.659 1.502 -0.218 RESID 883 (S): 5.848 0.450 ----- -3.603 2.027 -0.850 RESID 884 (T): -1.649 -0.329 ----- 2.119 -0.384 0.282 RESID 885 (A): 1.513 -0.466 ----- 0.253 -2.027 0.451 RESID 886 (L): 0.214 -1.644 ----- 1.305 -3.466 -0.222 RESID 887 (Y): 5.045 -0.577 ----- 1.849 -0.978 0.364 RESID 888 (G): 5.130 ----- ----- 0.480 ----- -0.042 RESID 889 (E): 2.873 -0.285 ----- 0.944 -2.511 0.508 RESID 890 (S): -0.800 -0.361 ----- 0.668 -1.162 0.047 RESID 891 (D): 2.116 -0.227 ----- -0.311 -0.059 -0.225 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 140 Average Difference: -0.285 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 157 Average Difference: 0.049 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 147 Average Difference: -0.072 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 137 Average Difference: 0.026 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 140 Average Difference: -0.129 +/- 0.583 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 122.335 -0.250 RESID 743 (I): HA 4.356 4.356 4.078 0.278 RESID 743 (I): CA 60.624 60.624 62.447 -1.823 RESID 743 (I): CB 39.023 39.023 38.266 0.757 RESID 743 (I): H 8.122 8.122 7.927 0.195 RESID 744 (S): N 123.378 123.378 122.632 0.746 RESID 744 (S): HA 4.472 4.472 4.620 -0.148 RESID 744 (S): CA 57.581 57.581 57.145 0.436 RESID 744 (S): CB 65.276 65.276 64.898 0.378 RESID 744 (S): H 8.844 8.844 8.203 0.641 RESID 745 (Q): N 121.612 121.612 121.598 0.014 RESID 745 (Q): HA 3.978 3.978 4.071 -0.093 RESID 745 (Q): CA 58.887 58.887 59.472 -0.585 RESID 745 (Q): CB 28.526 28.526 28.600 -0.074 RESID 745 (Q): H 9.035 9.035 8.950 0.085 RESID 746 (E): N 118.618 118.618 116.599 2.019 RESID 746 (E): HA 4.034 4.034 4.129 -0.095 RESID 746 (E): CA 60.297 60.297 58.824 1.473 RESID 746 (E): CB 28.944 28.944 28.747 0.197 RESID 746 (E): H 8.718 8.718 8.834 -0.116 RESID 747 (Q): N 120.436 120.436 119.735 0.701 RESID 747 (Q): HA 3.824 3.824 4.095 -0.271 RESID 747 (Q): CA 58.504 58.504 58.826 -0.322 RESID 747 (Q): CB 28.955 28.955 29.179 -0.224 RESID 747 (Q): H 7.821 7.821 7.427 0.394 RESID 748 (M): N 119.174 119.174 117.714 1.460 RESID 748 (M): HA 4.228 4.228 4.523 -0.295 RESID 748 (M): CA 58.305 58.305 59.257 -0.952 RESID 748 (M): CB 30.922 30.922 32.235 -1.313 RESID 748 (M): H 8.477 8.477 8.310 0.167 RESID 749 (N): N 117.610 117.610 119.658 -2.048 RESID 749 (N): HA 4.505 4.505 4.437 0.068 RESID 749 (N): CA 55.962 55.962 56.825 -0.863 RESID 749 (N): CB 37.905 37.905 38.382 -0.477 RESID 749 (N): H 8.302 8.302 8.038 0.264 RESID 750 (E): N 122.737 122.737 120.210 2.527 RESID 750 (E): HA 4.246 4.246 4.085 0.161 RESID 750 (E): CA 59.525 59.525 58.714 0.811 RESID 750 (E): CB 29.409 29.409 29.036 0.373 RESID 750 (E): H 7.789 7.789 7.861 -0.072 RESID 751 (F): N 120.358 120.358 121.664 -1.306 RESID 751 (F): HA 4.978 4.978 4.543 0.435 RESID 751 (F): CA 58.643 58.643 61.727 -3.084 RESID 751 (F): CB 37.478 37.478 38.934 -1.456 RESID 751 (F): H 8.772 8.772 8.571 0.201 RESID 752 (R): N 120.173 120.173 119.396 0.777 RESID 752 (R): HA 4.147 4.147 4.379 -0.232 RESID 752 (R): CA 56.801 56.801 59.700 -2.900 RESID 752 (R): CB 30.362 30.362 30.162 0.200 RESID 752 (R): H 8.990 8.990 8.673 0.317 RESID 753 (A): N 120.965 120.965 122.240 -1.275 RESID 753 (A): HA 4.255 4.255 4.261 -0.006 RESID 753 (A): CA 55.425 55.425 55.270 0.155 RESID 753 (A): CB 18.012 18.012 18.305 -0.293 RESID 753 (A): H 8.136 8.136 8.507 -0.371 RESID 754 (S): N 115.350 115.350 115.610 -0.260 RESID 754 (S): HA 4.451 4.451 4.436 0.015 RESID 754 (S): CA 63.045 63.045 61.645 1.400 RESID 754 (S): CB 63.111 63.111 63.496 -0.385 RESID 754 (S): H 8.366 8.366 8.571 -0.205 RESID 755 (F): N 121.902 121.902 123.889 -1.987 RESID 755 (F): HA 3.986 3.986 4.315 -0.329 RESID 755 (F): CA 62.353 62.353 60.532 1.821 RESID 755 (F): CB 40.165 40.165 38.991 1.174 RESID 755 (F): H 8.498 8.498 8.088 0.410 RESID 756 (N): N 114.071 114.071 117.617 -3.546 RESID 756 (N): HA 4.530 4.530 3.738 0.792 RESID 756 (N): CA 55.804 55.804 55.443 0.361 RESID 756 (N): CB 37.933 37.933 38.495 -0.562 RESID 756 (N): H 8.722 8.722 7.997 0.725 RESID 757 (H): N 119.524 119.524 118.974 0.550 RESID 757 (H): HA 4.122 4.122 4.269 -0.147 RESID 757 (H): CA 59.470 59.470 58.670 0.800 RESID 757 (H): CB 30.047 30.047 30.307 -0.260 RESID 757 (H): H 8.027 8.027 7.980 0.047 RESID 758 (F): N 113.439 113.439 114.222 -0.783 RESID 758 (F): HA 4.107 4.107 4.328 -0.221 RESID 758 (F): CA 60.068 60.068 59.355 0.713 RESID 758 (F): CB 39.988 39.988 39.701 0.287 RESID 758 (F): H 7.322 7.322 7.990 -0.668 RESID 759 (D): N 121.632 121.632 119.686 1.946 RESID 759 (D): HA 4.616 4.616 4.749 -0.133 RESID 759 (D): CA 52.608 52.608 52.413 0.195 RESID 759 (D): CB 38.681 38.681 39.008 -0.327 RESID 759 (D): H 7.439 7.439 8.453 -1.014 RESID 760 (R): N 123.429 123.429 121.789 1.640 RESID 760 (R): HA 3.825 3.825 3.906 -0.081 RESID 760 (R): CA 58.631 58.631 57.307 1.324 RESID 760 (R): CB 30.073 30.073 30.129 -0.056 RESID 760 (R): H 7.797 7.797 7.668 0.129 RESID 761 (D): N 115.027 115.027 117.566 -2.539 RESID 761 (D): HA 4.481 4.481 4.579 -0.097 RESID 761 (D): CA 52.478 52.478 53.591 -1.113 RESID 761 (D): CB 39.500 39.500 41.201 -1.701 RESID 761 (D): H 8.470 8.470 7.779 0.691 RESID 762 (H): N 117.442 117.442 116.941 0.501 RESID 762 (H): HA 4.237 4.237 4.413 -0.176 RESID 762 (H): CA 56.493 56.493 56.794 -0.301 RESID 762 (H): CB 26.581 26.581 26.954 -0.373 RESID 762 (H): H 7.716 7.716 7.603 0.113 RESID 763 (S): N 117.624 117.624 114.153 3.471 RESID 763 (S): HA 4.441 4.441 4.410 0.031 RESID 763 (S): CA 59.706 59.706 60.547 -0.841 RESID 763 (S): CB 65.228 65.228 64.281 0.947 RESID 763 (S): H 9.708 9.708 8.496 1.212 RESID 764 (G): N 117.320 117.320 110.786 6.534 RESID 764 (G): CA 45.759 45.759 46.353 -0.594 RESID 764 (G): H 11.185 11.185 9.439 1.746 RESID 765 (T): N 110.392 110.392 110.626 -0.234 RESID 765 (T): HA 5.197 5.197 5.128 0.069 RESID 765 (T): CA 59.125 59.125 60.610 -1.485 RESID 765 (T): CB 73.022 73.022 72.046 0.976 RESID 765 (T): H 7.972 7.972 7.495 0.477 RESID 766 (L): N 117.658 117.658 119.026 -1.368 RESID 766 (L): HA 4.824 4.824 4.732 0.092 RESID 766 (L): CA 52.752 52.752 53.058 -0.306 RESID 766 (L): CB 45.213 45.213 46.662 -1.449 RESID 766 (L): H 8.589 8.589 8.345 0.244 RESID 767 (G): N 108.644 108.644 107.389 1.255 RESID 767 (G): CA 43.936 43.936 43.735 0.201 RESID 767 (G): H 8.601 8.601 8.548 0.053 RESID 768 (P): HA 4.281 4.281 4.402 -0.121 RESID 768 (P): CA 66.873 66.873 65.418 1.456 RESID 768 (P): CB 32.191 32.191 32.137 0.054 RESID 769 (E): N 115.170 115.170 119.369 -4.199 RESID 769 (E): HA 3.932 3.932 3.907 0.025 RESID 769 (E): CA 59.773 59.773 59.208 0.565 RESID 769 (E): CB 28.828 28.828 29.136 -0.308 RESID 769 (E): H 8.649 8.649 8.788 -0.139 RESID 770 (E): N 121.294 121.294 121.059 0.235 RESID 770 (E): HA 4.113 4.113 4.185 -0.072 RESID 770 (E): CA 59.618 59.618 59.297 0.321 RESID 770 (E): CB 30.303 30.303 29.087 1.216 RESID 770 (E): H 7.846 7.846 8.140 -0.294 RESID 771 (F): N 119.292 119.292 118.628 0.664 RESID 771 (F): HA 4.242 4.242 4.104 0.138 RESID 771 (F): CA 59.104 59.104 59.822 -0.718 RESID 771 (F): CB 38.726 38.726 38.805 -0.079 RESID 771 (F): H 8.876 8.876 8.422 0.454 RESID 772 (K): N 120.139 120.139 120.461 -0.322 RESID 772 (K): HA 3.176 3.176 3.939 -0.763 RESID 772 (K): CA 60.485 60.485 59.470 1.015 RESID 772 (K): CB 31.684 31.684 32.255 -0.571 RESID 772 (K): H 8.404 8.404 7.610 0.794 RESID 773 (A): N 118.856 118.856 121.652 -2.796 RESID 773 (A): HA 3.792 3.792 4.143 -0.351 RESID 773 (A): CA 54.967 54.967 54.376 0.591 RESID 773 (A): CB 17.946 17.946 18.329 -0.383 RESID 773 (A): H 7.180 7.180 8.121 -0.941 RESID 774 (C): N 121.600 121.600 117.808 3.792 RESID 774 (C): HA 3.186 3.186 2.798 0.388 RESID 774 (C): CA 61.579 61.579 61.683 -0.104 RESID 774 (C): CB 26.030 26.030 26.648 -0.618 RESID 774 (C): H 7.731 7.731 7.474 0.257 RESID 775 (L): N 120.029 120.029 119.897 0.132 RESID 775 (L): HA 3.839 3.839 3.586 0.253 RESID 775 (L): CA 58.349 58.349 57.343 1.006 RESID 775 (L): CB 40.528 40.528 40.985 -0.457 RESID 775 (L): H 8.353 8.353 7.083 1.270 RESID 776 (I): N 121.900 121.900 119.171 2.729 RESID 776 (I): HA 4.229 4.229 4.127 0.102 RESID 776 (I): CA 65.523 65.523 64.496 1.028 RESID 776 (I): CB 38.261 38.261 37.613 0.648 RESID 776 (I): H 8.405 8.405 7.254 1.151 RESID 777 (S): N 119.490 119.490 115.973 3.517 RESID 777 (S): HA 4.435 4.435 4.298 0.137 RESID 777 (S): CA 61.843 61.843 61.343 0.500 RESID 777 (S): CB 62.953 62.953 63.043 -0.090 RESID 777 (S): H 8.144 8.144 7.859 0.285 RESID 778 (L): N 122.142 122.142 118.611 3.531 RESID 778 (L): HA 4.642 4.642 4.496 0.146 RESID 778 (L): CA 55.077 55.077 55.149 -0.072 RESID 778 (L): CB 42.620 42.620 42.823 -0.203 RESID 778 (L): H 7.644 7.644 7.756 -0.112 RESID 779 (G): N 106.613 106.613 106.422 0.191 RESID 779 (G): CA 45.150 45.150 44.623 0.527 RESID 779 (G): H 7.982 7.982 7.657 0.325 RESID 780 (Y): N 121.620 121.620 119.273 2.347 RESID 780 (Y): HA 4.165 4.165 4.584 -0.419 RESID 780 (Y): CA 59.373 59.373 56.497 2.876 RESID 780 (Y): CB 38.394 38.394 39.590 -1.196 RESID 780 (Y): H 8.174 8.174 7.737 0.437 RESID 781 (D): N 124.225 124.225 126.136 -1.911 RESID 781 (D): HA 4.689 4.689 4.803 -0.114 RESID 781 (D): CA 53.565 53.565 54.686 -1.121 RESID 781 (D): CB 40.115 40.115 39.433 0.682 RESID 781 (D): H 8.650 8.650 8.999 -0.349 RESID 782 (I): N 123.492 123.492 120.922 2.570 RESID 782 (I): HA 4.249 4.249 4.238 0.011 RESID 782 (I): CA 59.490 59.490 60.612 -1.122 RESID 782 (I): CB 38.425 38.425 37.357 1.068 RESID 782 (I): H 7.300 7.300 7.812 -0.512 RESID 783 (G): N 113.404 113.404 112.440 0.964 RESID 783 (G): CA 44.630 44.630 44.748 -0.118 RESID 783 (G): H 8.345 8.345 8.535 -0.190 RESID 784 (N): N 119.115 119.115 115.832 3.283 RESID 784 (N): HA 4.928 4.928 4.211 0.717 RESID 784 (N): CA 52.055 52.055 53.854 -1.799 RESID 784 (N): CB 37.467 37.467 37.553 -0.086 RESID 784 (N): H 8.476 8.476 8.402 0.074 RESID 785 (D): N 119.675 119.675 119.416 0.259 RESID 785 (D): HA 4.820 4.820 4.723 0.097 RESID 785 (D): CA 52.365 52.365 53.182 -0.817 RESID 785 (D): CB 39.736 39.736 40.989 -1.253 RESID 785 (D): H 8.081 8.081 7.906 0.175 RESID 786 (P): HA 4.306 4.306 4.321 -0.015 RESID 786 (P): CA 66.213 66.213 65.304 0.909 RESID 786 (P): CB 31.980 31.980 32.104 -0.124 RESID 787 (Q): N 118.154 118.154 118.778 -0.624 RESID 787 (Q): HA 4.178 4.178 4.288 -0.110 RESID 787 (Q): CA 59.433 59.433 58.545 0.888 RESID 787 (Q): CB 27.668 27.668 27.498 0.170 RESID 787 (Q): H 8.413 8.413 8.616 -0.203 RESID 788 (G): N 113.343 113.343 109.734 3.609 RESID 788 (G): CA 47.451 47.451 46.547 0.904 RESID 788 (G): H 8.644 8.644 8.419 0.225 RESID 789 (E): N 121.232 121.232 122.004 -0.772 RESID 789 (E): HA 4.161 4.161 4.081 0.080 RESID 789 (E): CA 59.433 59.433 59.829 -0.396 RESID 789 (E): CB 29.641 29.641 29.498 0.143 RESID 789 (E): H 8.539 8.539 8.698 -0.159 RESID 790 (A): N 122.805 122.805 121.220 1.585 RESID 790 (A): HA 4.273 4.273 4.125 0.148 RESID 790 (A): CA 54.948 54.948 55.166 -0.218 RESID 790 (A): CB 17.901 17.901 18.375 -0.474 RESID 790 (A): H 8.035 8.035 7.568 0.467 RESID 791 (E): N 122.504 122.504 117.330 5.174 RESID 791 (E): HA 4.749 4.749 4.146 0.603 RESID 791 (E): CA 58.467 58.467 57.790 0.677 RESID 791 (E): CB 28.579 28.579 29.649 -1.070 RESID 791 (E): H 8.309 8.309 7.682 0.627 RESID 792 (F): N 119.966 119.966 122.130 -2.164 RESID 792 (F): HA 4.198 4.198 4.225 -0.027 RESID 792 (F): CA 61.619 61.619 60.608 1.011 RESID 792 (F): CB 38.465 38.465 39.148 -0.683 RESID 792 (F): H 8.835 8.835 8.478 0.357 RESID 793 (A): N 119.978 119.978 122.203 -2.225 RESID 793 (A): HA 3.906 3.906 3.555 0.351 RESID 793 (A): CA 55.020 55.020 55.464 -0.444 RESID 793 (A): CB 17.636 17.636 18.161 -0.525 RESID 793 (A): H 8.147 8.147 8.406 -0.259 RESID 794 (R): N 121.286 121.286 115.434 5.852 RESID 794 (R): HA 3.937 3.937 4.093 -0.156 RESID 794 (R): CA 59.636 59.636 58.044 1.592 RESID 794 (R): CB 30.257 30.257 29.928 0.329 RESID 794 (R): H 7.953 7.953 7.311 0.642 RESID 795 (I): N 121.594 121.594 121.080 0.514 RESID 795 (I): HA 3.311 3.311 3.554 -0.243 RESID 795 (I): CA 66.176 66.176 64.802 1.374 RESID 795 (I): CB 38.334 38.334 38.054 0.280 RESID 795 (I): H 8.091 8.091 7.171 0.920 RESID 796 (M): N 118.593 118.593 117.288 1.305 RESID 796 (M): HA 4.266 4.266 4.045 0.221 RESID 796 (M): CA 56.204 56.204 58.973 -2.769 RESID 796 (M): CB 29.453 29.453 31.704 -2.251 RESID 796 (M): H 8.543 8.543 8.134 0.409 RESID 797 (S): N 114.792 114.792 114.726 0.066 RESID 797 (S): HA 4.131 4.131 4.261 -0.130 RESID 797 (S): CA 61.233 61.233 61.462 -0.228 RESID 797 (S): CB 63.017 63.017 62.980 0.037 RESID 797 (S): H 7.740 7.740 7.725 0.015 RESID 798 (I): N 121.041 121.041 120.425 0.616 RESID 798 (I): HA 3.869 3.869 3.965 -0.096 RESID 798 (I): CA 63.939 63.939 63.847 0.092 RESID 798 (I): CB 38.891 38.891 38.921 -0.030 RESID 798 (I): H 7.352 7.352 7.628 -0.276 RESID 799 (V): N 110.418 110.418 111.655 -1.237 RESID 799 (V): HA 4.211 4.211 3.984 0.227 RESID 799 (V): CA 63.184 63.184 63.508 -0.324 RESID 799 (V): CB 32.410 32.410 32.515 -0.105 RESID 799 (V): H 7.806 7.806 7.753 0.053 RESID 800 (D): N 119.703 119.703 117.966 1.737 RESID 800 (D): HA 5.257 5.257 4.951 0.306 RESID 800 (D): CA 51.735 51.735 51.556 0.179 RESID 800 (D): CB 41.334 41.334 41.667 -0.334 RESID 800 (D): H 8.124 8.124 7.498 0.626 RESID 801 (P): HA 4.360 4.360 4.606 -0.246 RESID 801 (P): CA 65.035 65.035 64.111 0.924 RESID 801 (P): CB 31.897 31.897 32.196 -0.298 RESID 802 (N): N 115.156 115.156 116.077 -0.921 RESID 802 (N): HA 4.779 4.779 4.649 0.130 RESID 802 (N): CA 53.228 53.228 53.090 0.138 RESID 802 (N): CB 38.214 38.214 38.841 -0.627 RESID 802 (N): H 8.967 8.967 7.910 1.057 RESID 803 (R): N 117.568 117.568 116.026 1.542 RESID 803 (R): HA 3.849 3.849 4.144 -0.295 RESID 803 (R): CA 56.976 56.976 56.459 0.517 RESID 803 (R): CB 26.440 26.440 26.842 -0.402 RESID 803 (R): H 8.013 8.013 7.887 0.126 RESID 804 (L): N 122.899 122.899 120.036 2.863 RESID 804 (L): HA 4.212 4.212 4.202 0.010 RESID 804 (L): CA 56.161 56.161 55.889 0.272 RESID 804 (L): CB 42.888 42.888 42.293 0.595 RESID 804 (L): H 10.338 10.338 8.836 1.502 RESID 805 (G): N 110.909 110.909 106.794 4.115 RESID 805 (G): CA 45.281 45.281 45.481 -0.200 RESID 805 (G): H 10.955 10.955 9.075 1.880 RESID 806 (V): N 111.683 111.683 114.267 -2.584 RESID 806 (V): HA 4.583 4.583 5.164 -0.581 RESID 806 (V): CA 59.415 59.415 59.990 -0.576 RESID 806 (V): CB 36.303 36.303 35.512 0.791 RESID 806 (V): H 6.806 6.806 7.415 -0.609 RESID 807 (V): N 123.649 123.649 120.801 2.848 RESID 807 (V): HA 4.186 4.186 4.412 -0.226 RESID 807 (V): CA 61.680 61.680 60.659 1.021 RESID 807 (V): CB 32.903 32.903 35.374 -2.471 RESID 807 (V): H 9.156 9.156 8.744 0.412 RESID 808 (T): N 116.404 116.404 118.894 -2.490 RESID 808 (T): HA 4.782 4.782 4.814 -0.032 RESID 808 (T): CA 62.526 62.526 58.825 3.701 RESID 808 (T): CB 69.707 69.707 70.806 -1.099 RESID 808 (T): H 7.948 7.948 8.223 -0.275 RESID 809 (F): N 121.514 121.514 124.331 -2.817 RESID 809 (F): HA 3.502 3.502 4.425 -0.923 RESID 809 (F): CA 61.778 61.778 62.315 -0.537 RESID 809 (F): CB 38.435 38.435 38.943 -0.507 RESID 809 (F): H 8.528 8.528 8.561 -0.033 RESID 810 (Q): N 116.869 116.869 118.282 -1.413 RESID 810 (Q): HA 3.621 3.621 3.645 -0.024 RESID 810 (Q): CA 58.548 58.548 58.027 0.521 RESID 810 (Q): CB 28.397 28.397 27.988 0.409 RESID 810 (Q): H 8.638 8.638 8.013 0.625 RESID 811 (A): N 121.318 121.318 122.553 -1.235 RESID 811 (A): HA 4.148 4.148 3.990 0.158 RESID 811 (A): CA 55.089 55.089 54.551 0.538 RESID 811 (A): CB 19.240 19.240 18.640 0.600 RESID 811 (A): H 7.795 7.795 7.553 0.242 RESID 812 (F): N 119.498 119.498 116.216 3.282 RESID 812 (F): HA 4.177 4.177 3.853 0.324 RESID 812 (F): CA 60.497 60.497 59.221 1.276 RESID 812 (F): CB 39.026 39.026 38.713 0.313 RESID 812 (F): H 8.093 8.093 7.641 0.452 RESID 813 (I): N 119.554 119.554 118.081 1.473 RESID 813 (I): HA 3.145 3.145 2.622 0.523 RESID 813 (I): CA 62.176 62.176 62.808 -0.632 RESID 813 (I): CB 35.790 35.790 35.735 0.055 RESID 813 (I): H 8.316 8.316 6.506 1.810 RESID 814 (D): N 123.772 123.772 120.347 3.425 RESID 814 (D): HA 4.240 4.240 4.177 0.063 RESID 814 (D): CA 57.903 57.903 57.717 0.186 RESID 814 (D): CB 40.242 40.242 40.871 -0.629 RESID 814 (D): H 8.434 8.434 7.237 1.197 RESID 815 (F): N 121.079 121.079 114.714 6.365 RESID 815 (F): HA 4.173 4.173 4.386 -0.213 RESID 815 (F): CA 61.125 61.125 58.466 2.659 RESID 815 (F): CB 39.292 39.292 38.109 1.183 RESID 815 (F): H 7.904 7.904 6.978 0.926 RESID 816 (M): N 117.231 117.231 121.311 -4.080 RESID 816 (M): HA 3.864 3.864 4.280 -0.416 RESID 816 (M): CA 55.934 55.934 58.165 -2.231 RESID 816 (M): CB 30.451 30.451 31.193 -0.742 RESID 816 (M): H 8.270 8.270 7.149 1.121 RESID 817 (S): N 114.308 114.308 113.601 0.707 RESID 817 (S): HA 4.209 4.209 4.173 0.036 RESID 817 (S): CA 60.410 60.410 60.327 0.083 RESID 817 (S): CB 63.328 63.328 62.853 0.475 RESID 817 (S): H 8.100 8.100 7.657 0.443 RESID 818 (R): N 121.459 121.459 120.173 1.286 RESID 818 (R): HA 4.164 4.164 4.311 -0.147 RESID 818 (R): CA 57.468 57.468 57.431 0.037 RESID 818 (R): CB 30.385 30.385 30.082 0.303 RESID 818 (R): H 7.329 7.329 7.871 -0.542 RESID 819 (E): N 119.944 119.944 119.175 0.769 RESID 819 (E): HA 4.164 4.164 4.334 -0.170 RESID 819 (E): CA 57.468 57.468 58.536 -1.069 RESID 819 (E): CB 30.526 30.526 29.227 1.299 RESID 819 (E): H 8.059 8.059 8.343 -0.284 RESID 820 (T): N 112.658 112.658 113.822 -1.164 RESID 820 (T): HA 4.309 4.309 4.203 0.106 RESID 820 (T): CA 62.191 62.191 62.063 0.128 RESID 820 (T): CB 69.877 69.877 69.180 0.697 RESID 820 (T): H 7.789 7.789 7.649 0.140 RESID 821 (A): N 126.145 126.145 121.690 4.455 RESID 821 (A): HA 4.332 4.332 4.221 0.111 RESID 821 (A): CA 52.816 52.816 52.862 -0.046 RESID 821 (A): CB 19.459 19.459 18.980 0.479 RESID 821 (A): H 8.003 8.003 7.736 0.267 RESID 822 (D): N 120.003 120.003 120.970 -0.967 RESID 822 (D): HA 4.642 4.642 4.829 -0.187 RESID 822 (D): CA 54.439 54.439 54.039 0.400 RESID 822 (D): CB 40.866 40.866 44.167 -3.301 RESID 822 (D): H 8.330 8.330 8.427 -0.097 RESID 823 (T): N 114.181 114.181 115.696 -1.515 RESID 823 (T): HA 4.304 4.304 4.442 -0.138 RESID 823 (T): CA 62.284 62.284 61.146 1.138 RESID 823 (T): CB 69.738 69.738 70.061 -0.323 RESID 823 (T): H 8.093 8.093 8.053 0.040 RESID 824 (D): N 123.285 123.285 123.991 -0.706 RESID 824 (D): HA 4.651 4.651 4.839 -0.188 RESID 824 (D): CA 54.595 54.595 54.657 -0.062 RESID 824 (D): CB 41.145 41.145 41.764 -0.619 RESID 824 (D): H 8.426 8.426 8.357 0.069 RESID 825 (T): N 114.970 114.970 112.115 2.855 RESID 825 (T): HA 4.313 4.313 4.635 -0.322 RESID 825 (T): CA 62.329 62.329 60.674 1.655 RESID 825 (T): CB 69.541 69.541 71.337 -1.796 RESID 825 (T): H 8.157 8.157 7.747 0.410 RESID 826 (A): N 124.991 124.991 125.563 -0.572 RESID 826 (A): HA 4.201 4.201 4.186 0.015 RESID 826 (A): CA 54.473 54.473 54.438 0.035 RESID 826 (A): CB 18.696 18.696 18.032 0.664 RESID 826 (A): H 8.374 8.374 8.890 -0.516 RESID 827 (D): N 117.795 117.795 118.090 -0.295 RESID 827 (D): HA 4.462 4.462 4.379 0.083 RESID 827 (D): CA 56.151 56.151 57.543 -1.392 RESID 827 (D): CB 40.929 40.929 40.401 0.528 RESID 827 (D): H 8.255 8.255 8.783 -0.528 RESID 828 (Q): N 120.646 120.646 118.828 1.818 RESID 828 (Q): HA 4.121 4.121 4.067 0.054 RESID 828 (Q): CA 57.950 57.950 58.693 -0.743 RESID 828 (Q): CB 28.586 28.586 28.715 -0.129 RESID 828 (Q): H 8.086 8.086 7.659 0.427 RESID 829 (V): N 120.933 120.933 119.532 1.401 RESID 829 (V): HA 3.551 3.551 3.734 -0.183 RESID 829 (V): CA 65.321 65.321 64.721 0.600 RESID 829 (V): CB 31.750 31.750 31.814 -0.064 RESID 829 (V): H 8.048 8.048 7.532 0.516 RESID 830 (M): N 119.386 119.386 121.272 -1.886 RESID 830 (M): HA 4.030 4.030 4.496 -0.466 RESID 830 (M): CA 58.013 58.013 58.503 -0.490 RESID 830 (M): CB 32.110 32.110 32.363 -0.253 RESID 830 (M): H 8.088 8.088 8.674 -0.586 RESID 831 (A): N 121.027 121.027 120.819 0.208 RESID 831 (A): HA 4.075 4.075 3.993 0.082 RESID 831 (A): CA 54.619 54.619 55.674 -1.055 RESID 831 (A): CB 18.126 18.126 18.102 0.024 RESID 831 (A): H 7.829 7.829 8.122 -0.293 RESID 832 (S): N 114.314 114.314 114.700 -0.386 RESID 832 (S): HA 4.181 4.181 4.150 0.031 RESID 832 (S): CA 61.039 61.039 61.171 -0.132 RESID 832 (S): CB 62.671 62.671 62.482 0.189 RESID 832 (S): H 7.711 7.711 7.311 0.400 RESID 833 (F): N 121.898 121.898 122.355 -0.457 RESID 833 (F): HA 4.230 4.230 4.199 0.031 RESID 833 (F): CA 58.434 58.434 60.066 -1.632 RESID 833 (F): CB 38.249 38.249 38.088 0.161 RESID 833 (F): H 7.717 7.717 7.337 0.380 RESID 834 (K): N 118.752 118.752 119.552 -0.800 RESID 834 (K): HA 3.622 3.622 3.970 -0.348 RESID 834 (K): CA 59.425 59.425 59.063 0.362 RESID 834 (K): CB 32.184 32.184 32.189 -0.005 RESID 834 (K): H 7.844 7.844 7.931 -0.087 RESID 835 (I): N 118.528 118.528 117.484 1.044 RESID 835 (I): HA 3.770 3.770 3.820 -0.050 RESID 835 (I): CA 63.719 63.719 64.050 -0.331 RESID 835 (I): CB 37.906 37.906 38.464 -0.558 RESID 835 (I): H 7.311 7.311 7.242 0.069 RESID 836 (L): N 121.176 121.176 116.363 4.813 RESID 836 (L): HA 3.990 3.990 4.344 -0.354 RESID 836 (L): CA 57.166 57.166 56.697 0.469 RESID 836 (L): CB 42.496 42.496 41.863 0.633 RESID 836 (L): H 7.617 7.617 7.121 0.496 RESID 837 (A): N 119.189 119.189 120.795 -1.606 RESID 837 (A): HA 3.924 3.924 4.420 -0.496 RESID 837 (A): CA 53.417 53.417 51.423 1.994 RESID 837 (A): CB 19.392 19.392 18.252 1.140 RESID 837 (A): H 8.092 8.092 8.387 -0.295 RESID 838 (G): N 106.965 106.965 108.729 -1.764 RESID 838 (G): CA 47.029 47.029 47.047 -0.018 RESID 838 (G): H 7.667 7.667 8.413 -0.746 RESID 839 (D): N 122.392 122.392 119.903 2.489 RESID 839 (D): HA 4.517 4.517 4.662 -0.145 RESID 839 (D): CA 54.581 54.581 55.178 -0.597 RESID 839 (D): CB 40.584 40.584 41.047 -0.463 RESID 839 (D): H 8.703 8.703 8.498 0.205 RESID 840 (K): N 117.603 117.603 117.640 -0.037 RESID 840 (K): HA 4.332 4.332 4.710 -0.378 RESID 840 (K): CA 55.967 55.967 54.515 1.452 RESID 840 (K): CB 33.751 33.751 35.237 -1.486 RESID 840 (K): H 7.592 7.592 7.885 -0.293 RESID 841 (N): N 116.654 116.654 116.876 -0.222 RESID 841 (N): HA 4.642 4.642 4.925 -0.283 RESID 841 (N): CA 53.696 53.696 52.891 0.805 RESID 841 (N): CB 39.256 39.256 39.123 0.133 RESID 841 (N): H 8.689 8.689 8.887 -0.198 RESID 842 (Y): N 112.231 112.231 113.915 -1.684 RESID 842 (Y): HA 5.013 5.013 4.886 0.127 RESID 842 (Y): CA 55.133 55.133 57.017 -1.884 RESID 842 (Y): CB 40.628 40.628 39.246 1.382 RESID 842 (Y): H 6.638 6.638 7.265 -0.627 RESID 843 (I): N 115.455 115.455 119.472 -4.017 RESID 843 (I): HA 4.800 4.800 4.592 0.208 RESID 843 (I): CA 59.462 59.462 58.579 0.883 RESID 843 (I): CB 43.469 43.469 42.931 0.538 RESID 843 (I): H 8.626 8.626 9.183 -0.557 RESID 844 (T): N 117.140 117.140 116.605 0.535 RESID 844 (T): HA 5.393 5.393 5.244 0.149 RESID 844 (T): CA 60.380 60.380 59.581 0.799 RESID 844 (T): CB 71.475 71.475 71.206 0.269 RESID 844 (T): H 9.329 9.329 8.736 0.593 RESID 845 (M): N 119.879 119.879 119.751 0.128 RESID 845 (M): HA 3.852 3.852 4.026 -0.174 RESID 845 (M): CA 60.389 60.389 60.450 -0.061 RESID 845 (M): CB 33.110 33.110 32.151 0.959 RESID 845 (M): H 8.555 8.555 8.711 -0.156 RESID 846 (D): N 116.360 116.360 119.344 -2.984 RESID 846 (D): HA 4.310 4.310 4.387 -0.077 RESID 846 (D): CA 57.489 57.489 57.315 0.174 RESID 846 (D): CB 40.672 40.672 40.906 -0.234 RESID 846 (D): H 8.375 8.375 8.405 -0.030 RESID 847 (E): N 120.575 120.575 119.897 0.678 RESID 847 (E): HA 3.886 3.886 3.990 -0.104 RESID 847 (E): CA 59.754 59.754 59.468 0.286 RESID 847 (E): CB 29.757 29.757 29.800 -0.043 RESID 847 (E): H 7.852 7.852 7.612 0.240 RESID 848 (L): N 118.753 118.753 117.832 0.921 RESID 848 (L): HA 3.860 3.860 4.245 -0.385 RESID 848 (L): CA 58.683 58.683 58.137 0.546 RESID 848 (L): CB 42.524 42.524 41.444 1.080 RESID 848 (L): H 7.834 7.834 8.033 -0.199 RESID 849 (R): N 113.976 113.976 118.582 -4.606 RESID 849 (R): HA 3.960 3.960 4.125 -0.165 RESID 849 (R): CA 58.596 58.596 58.287 0.309 RESID 849 (R): CB 30.145 30.145 30.110 0.035 RESID 849 (R): H 8.055 8.055 7.675 0.380 RESID 850 (R): N 118.184 118.184 118.182 0.002 RESID 850 (R): HA 4.231 4.231 4.228 0.003 RESID 850 (R): CA 58.379 58.379 58.558 -0.179 RESID 850 (R): CB 31.113 31.113 29.816 1.298 RESID 850 (R): H 7.739 7.739 7.754 -0.015 RESID 851 (E): N 115.550 115.550 119.169 -3.619 RESID 851 (E): HA 4.380 4.380 4.266 0.114 RESID 851 (E): CA 56.994 56.994 58.137 -1.143 RESID 851 (E): CB 31.685 31.685 30.698 0.987 RESID 851 (E): H 7.591 7.591 7.650 -0.059 RESID 852 (L): N 119.170 119.170 119.759 -0.589 RESID 852 (L): HA 4.926 4.926 4.839 0.087 RESID 852 (L): CA 52.291 52.291 52.364 -0.073 RESID 852 (L): CB 42.638 42.638 41.744 0.894 RESID 852 (L): H 7.891 7.891 7.612 0.279 RESID 854 (P): HA 4.305 4.305 4.604 -0.299 RESID 854 (P): CA 66.402 66.402 62.671 3.731 RESID 854 (P): CB 32.324 32.324 32.221 0.103 RESID 855 (D): N 114.853 114.853 118.551 -3.698 RESID 855 (D): HA 4.379 4.379 4.331 0.048 RESID 855 (D): CA 57.058 57.058 57.097 -0.040 RESID 855 (D): CB 39.239 39.239 39.937 -0.698 RESID 855 (D): H 8.796 8.796 8.610 0.186 RESID 856 (Q): N 121.513 121.513 118.579 2.934 RESID 856 (Q): HA 4.240 4.240 3.930 0.310 RESID 856 (Q): CA 58.384 58.384 58.547 -0.163 RESID 856 (Q): CB 29.343 29.343 27.893 1.450 RESID 856 (Q): H 7.471 7.471 8.384 -0.913 RESID 857 (A): N 122.821 122.821 121.952 0.869 RESID 857 (A): HA 3.830 3.830 4.016 -0.186 RESID 857 (A): CA 56.405 56.405 56.012 0.393 RESID 857 (A): CB 17.984 17.984 18.311 -0.327 RESID 857 (A): H 8.889 8.889 8.310 0.579 RESID 858 (E): N 114.091 114.091 119.031 -4.940 RESID 858 (E): HA 4.056 4.056 4.044 0.012 RESID 858 (E): CA 58.781 58.781 59.601 -0.820 RESID 858 (E): CB 28.667 28.667 29.579 -0.912 RESID 858 (E): H 8.143 8.143 7.800 0.343 RESID 859 (Y): N 120.670 120.670 119.061 1.609 RESID 859 (Y): HA 4.127 4.127 4.273 -0.146 RESID 859 (Y): CA 61.148 61.148 61.013 0.135 RESID 859 (Y): CB 38.738 38.738 37.938 0.800 RESID 859 (Y): H 7.708 7.708 8.760 -1.052 RESID 860 (C): N 115.848 115.848 117.858 -2.010 RESID 860 (C): HA 4.188 4.188 3.939 0.249 RESID 860 (C): CA 64.438 64.438 64.137 0.301 RESID 860 (C): CB 27.465 27.465 27.310 0.155 RESID 860 (C): H 8.119 8.119 8.004 0.115 RESID 861 (I): N 120.124 120.124 120.939 -0.815 RESID 861 (I): HA 3.364 3.364 3.561 -0.197 RESID 861 (I): CA 65.732 65.732 65.601 0.131 RESID 861 (I): CB 38.722 38.722 37.816 0.906 RESID 861 (I): H 8.451 8.451 8.229 0.222 RESID 862 (A): N 116.691 116.691 118.824 -2.133 RESID 862 (A): HA 4.250 4.250 4.191 0.059 RESID 862 (A): CA 53.428 53.428 53.384 0.044 RESID 862 (A): CB 19.075 19.075 18.213 0.862 RESID 862 (A): H 7.304 7.304 8.068 -0.764 RESID 863 (R): N 117.259 117.259 116.589 0.670 RESID 863 (R): HA 4.292 4.292 4.121 0.171 RESID 863 (R): CA 56.439 56.439 55.609 0.830 RESID 863 (R): CB 31.458 31.458 32.041 -0.583 RESID 863 (R): H 7.357 7.357 7.584 -0.227 RESID 864 (M): N 117.570 117.570 119.771 -2.201 RESID 864 (M): HA 4.598 4.598 4.192 0.406 RESID 864 (M): CA 55.180 55.180 56.346 -1.166 RESID 864 (M): CB 37.428 37.428 34.036 3.392 RESID 864 (M): H 7.147 7.147 7.946 -0.799 RESID 865 (A): N 124.616 124.616 126.140 -1.524 RESID 865 (A): HA 3.933 3.933 4.834 -0.901 RESID 865 (A): CA 49.280 49.280 49.839 -0.559 RESID 865 (A): CB 18.649 18.649 18.336 0.313 RESID 865 (A): H 8.548 8.548 8.608 -0.060 RESID 866 (P): HA 4.519 4.519 4.519 -0.000 RESID 866 (P): CA 62.821 62.821 62.484 0.337 RESID 866 (P): CB 31.991 31.991 32.482 -0.491 RESID 867 (Y): N 122.454 122.454 122.599 -0.145 RESID 867 (Y): HA 4.155 4.155 4.659 -0.504 RESID 867 (Y): CA 56.951 56.951 57.717 -0.766 RESID 867 (Y): CB 43.347 43.347 41.248 2.099 RESID 867 (Y): H 8.127 8.127 8.189 -0.062 RESID 869 (G): N 105.881 105.881 109.517 -3.636 RESID 869 (G): CA 45.090 45.090 42.906 2.184 RESID 869 (G): H 5.440 5.440 6.305 -0.865 RESID 870 (P): HA 4.361 4.361 4.358 0.003 RESID 870 (P): CA 64.841 64.841 64.589 0.252 RESID 870 (P): CB 31.630 31.630 31.905 -0.275 RESID 871 (D): N 116.217 116.217 119.315 -3.098 RESID 871 (D): HA 4.636 4.636 4.949 -0.313 RESID 871 (D): CA 52.950 52.950 53.821 -0.871 RESID 871 (D): CB 39.150 39.150 41.161 -2.011 RESID 871 (D): H 9.263 9.263 8.168 1.095 RESID 872 (S): N 112.352 112.352 115.748 -3.396 RESID 872 (S): HA 3.530 3.530 4.375 -0.845 RESID 872 (S): CA 59.184 59.184 59.035 0.149 RESID 872 (S): CB 63.286 63.286 64.246 -0.960 RESID 872 (S): H 7.487 7.487 7.603 -0.116 RESID 873 (V): N 113.588 113.588 114.125 -0.537 RESID 873 (V): HA 4.753 4.753 4.621 0.132 RESID 873 (V): CA 58.068 58.068 58.181 -0.113 RESID 873 (V): CB 32.917 32.917 33.090 -0.173 RESID 873 (V): H 6.411 6.411 7.915 -1.504 RESID 874 (P): HA 4.330 4.330 4.436 -0.106 RESID 874 (P): CA 64.310 64.310 64.621 -0.311 RESID 874 (P): CB 31.623 31.623 31.924 -0.301 RESID 875 (G): N 112.109 112.109 106.749 5.360 RESID 875 (G): CA 45.492 45.492 44.156 1.336 RESID 875 (G): H 8.798 8.798 8.264 0.534 RESID 876 (A): N 120.267 120.267 124.078 -3.811 RESID 876 (A): HA 4.137 4.137 5.337 -1.200 RESID 876 (A): CA 53.263 53.263 50.826 2.437 RESID 876 (A): CB 20.554 20.554 21.021 -0.467 RESID 876 (A): H 7.762 7.762 7.741 0.021 RESID 877 (L): N 125.696 125.696 122.668 3.028 RESID 877 (L): HA 4.804 4.804 5.031 -0.227 RESID 877 (L): CA 54.292 54.292 53.952 0.340 RESID 877 (L): CB 44.841 44.841 46.693 -1.852 RESID 877 (L): H 9.598 9.598 9.388 0.210 RESID 878 (D): N 119.836 119.836 122.870 -3.034 RESID 878 (D): HA 4.919 4.919 5.049 -0.130 RESID 878 (D): CA 52.130 52.130 52.856 -0.726 RESID 878 (D): CB 40.798 40.798 41.977 -1.179 RESID 878 (D): H 9.028 9.028 8.700 0.328 RESID 879 (Y): N 126.600 126.600 124.462 2.138 RESID 879 (Y): HA 4.618 4.618 4.241 0.377 RESID 879 (Y): CA 59.557 59.557 60.109 -0.552 RESID 879 (Y): CB 37.524 37.524 38.233 -0.709 RESID 879 (Y): H 7.454 7.454 8.012 -0.558 RESID 880 (M): N 119.910 119.910 117.156 2.754 RESID 880 (M): HA 4.619 4.619 3.684 0.935 RESID 880 (M): CA 56.205 56.205 58.040 -1.835 RESID 880 (M): CB 32.338 32.338 32.147 0.191 RESID 880 (M): H 7.620 7.620 7.307 0.313 RESID 881 (S): N 114.353 114.353 112.730 1.623 RESID 881 (S): HA 4.501 4.501 4.425 0.076 RESID 881 (S): CA 58.957 58.957 58.733 0.224 RESID 881 (S): CB 64.284 64.284 63.579 0.705 RESID 881 (S): H 7.721 7.721 7.833 -0.112 RESID 882 (F): N 122.746 122.746 124.369 -1.623 RESID 882 (F): HA 4.749 4.749 4.683 0.066 RESID 882 (F): CA 59.451 59.451 60.061 -0.610 RESID 882 (F): CB 40.296 40.296 38.626 1.670 RESID 882 (F): H 7.386 7.386 7.912 -0.526 RESID 883 (S): N 120.214 120.214 114.133 6.081 RESID 883 (S): HA 4.338 4.338 3.965 0.373 RESID 883 (S): CA 57.455 57.455 60.856 -3.401 RESID 883 (S): CB 64.684 64.684 62.993 1.691 RESID 883 (S): H 7.464 7.464 8.592 -1.128 RESID 884 (T): N 110.671 110.671 110.887 -0.216 RESID 884 (T): HA 4.008 4.008 4.400 -0.392 RESID 884 (T): CA 63.367 63.367 61.546 1.821 RESID 884 (T): CB 69.088 69.088 70.316 -1.228 RESID 884 (T): H 7.993 7.993 7.564 0.429 RESID 885 (A): N 125.453 125.453 124.578 0.875 RESID 885 (A): HA 4.270 4.270 4.786 -0.516 RESID 885 (A): CA 52.160 52.160 52.287 -0.127 RESID 885 (A): CB 19.310 19.310 20.851 -1.541 RESID 885 (A): H 7.905 7.905 7.671 0.234 RESID 886 (L): N 120.791 120.791 120.093 0.698 RESID 886 (L): HA 4.047 4.047 5.775 -1.728 RESID 886 (L): CA 55.496 55.496 53.558 1.938 RESID 886 (L): CB 42.339 42.339 45.270 -2.930 RESID 886 (L): H 8.087 8.087 8.163 -0.076 RESID 887 (Y): N 121.620 121.620 119.669 1.951 RESID 887 (Y): HA 4.403 4.403 5.008 -0.605 RESID 887 (Y): CA 58.794 58.794 57.373 1.421 RESID 887 (Y): CB 38.621 38.621 39.057 -0.436 RESID 887 (Y): H 8.272 8.272 8.211 0.061 RESID 888 (G): N 112.443 112.443 107.389 5.054 RESID 888 (G): CA 45.195 45.195 44.494 0.701 RESID 888 (G): H 8.087 8.087 8.065 0.022 RESID 889 (E): N 120.272 120.272 119.110 1.162 RESID 889 (E): HA 4.295 4.295 4.467 -0.172 RESID 889 (E): CA 56.593 56.593 56.462 0.130 RESID 889 (E): CB 30.601 30.601 30.429 0.172 RESID 889 (E): H 7.991 7.991 7.791 0.200 RESID 890 (S): N 116.330 116.330 116.345 -0.015 RESID 890 (S): HA 4.452 4.452 4.721 -0.269 RESID 890 (S): CA 58.334 58.334 57.016 1.318 RESID 890 (S): CB 64.174 64.174 64.789 -0.615 RESID 890 (S): H 8.325 8.325 8.201 0.124 RESID 891 (D): N 122.987 122.987 122.545 0.442 RESID 891 (D): HA 4.652 4.652 4.855 -0.203 RESID 891 (D): CA 54.534 54.534 54.687 -0.153 RESID 891 (D): CB 40.981 40.981 40.499 0.482 RESID 891 (D): H 8.387 8.387 8.474 -0.087 N HA C CA CB H RESID 744 (S): 0.746 -0.148 ----- 0.436 0.378 0.641 RESID 745 (Q): 0.014 -0.093 ----- -0.585 -0.074 0.085 RESID 746 (E): 2.019 -0.095 ----- 1.473 0.197 -0.116 RESID 747 (Q): 0.701 -0.271 ----- -0.322 -0.224 0.394 RESID 748 (M): 1.460 -0.295 ----- -0.952 -1.313 0.167 RESID 749 (N): -2.048 0.068 ----- -0.863 -0.477 0.264 RESID 750 (E): 2.527 0.161 ----- 0.811 0.373 -0.072 RESID 751 (F): -1.306 0.435 ----- -3.084 -1.456 0.201 RESID 752 (R): 0.777 -0.232 ----- -2.900 0.200 0.317 RESID 753 (A): -1.275 -0.006 ----- 0.155 -0.293 -0.371 RESID 754 (S): -0.260 0.015 ----- 1.400 -0.385 -0.205 RESID 755 (F): -1.987 -0.329 ----- 1.821 1.174 0.410 RESID 756 (N): -3.546 0.792 ----- 0.361 -0.562 0.725 RESID 757 (H): 0.550 -0.147 ----- 0.800 -0.260 0.047 RESID 758 (F): -0.783 -0.221 ----- 0.713 0.287 -0.668 RESID 759 (D): 1.946 -0.133 ----- 0.195 -0.327 -1.014 RESID 760 (R): 1.640 -0.081 ----- 1.324 -0.056 0.129 RESID 761 (D): -2.539 -0.097 ----- -1.113 -1.701 0.691 RESID 762 (H): 0.501 -0.176 ----- -0.301 -0.373 0.113 RESID 763 (S): 3.471 0.031 ----- -0.841 0.947 1.212 RESID 764 (G): 6.534 ----- ----- -0.594 ----- 1.746 RESID 765 (T): -0.234 0.069 ----- -1.485 0.976 0.477 RESID 766 (L): -1.368 0.092 ----- -0.306 -1.449 0.244 RESID 767 (G): 1.255 ----- ----- 0.201 ----- 0.053 RESID 768 (P): ----- -0.121 ----- 1.456 0.054 ----- RESID 769 (E): -4.199 0.025 ----- 0.565 -0.308 -0.139 RESID 770 (E): 0.235 -0.072 ----- 0.321 1.216 -0.294 RESID 771 (F): 0.664 0.138 ----- -0.718 -0.079 0.454 RESID 772 (K): -0.322 -0.763 ----- 1.015 -0.571 0.794 RESID 773 (A): -2.796 -0.351 ----- 0.591 -0.383 -0.941 RESID 774 (C): 3.792 0.388 ----- -0.104 -0.618 0.257 RESID 775 (L): 0.132 0.253 ----- 1.006 -0.457 1.270 RESID 776 (I): 2.729 0.102 ----- 1.028 0.648 1.151 RESID 777 (S): 3.517 0.137 ----- 0.500 -0.090 0.285 RESID 778 (L): 3.531 0.146 ----- -0.072 -0.203 -0.112 RESID 779 (G): 0.191 ----- ----- 0.527 ----- 0.325 RESID 780 (Y): 2.347 -0.419 ----- 2.876 -1.196 0.437 RESID 781 (D): -1.911 -0.114 ----- -1.121 0.682 -0.349 RESID 782 (I): 2.570 0.011 ----- -1.122 1.068 -0.512 RESID 783 (G): 0.964 ----- ----- -0.118 ----- -0.190 RESID 784 (N): 3.283 0.717 ----- -1.799 -0.086 0.074 RESID 785 (D): 0.259 0.097 ----- -0.817 -1.253 0.175 RESID 786 (P): ----- -0.015 ----- 0.909 -0.124 ----- RESID 787 (Q): -0.624 -0.110 ----- 0.888 0.170 -0.203 RESID 788 (G): 3.609 ----- ----- 0.904 ----- 0.225 RESID 789 (E): -0.772 0.080 ----- -0.396 0.143 -0.159 RESID 790 (A): 1.585 0.148 ----- -0.218 -0.474 0.467 RESID 791 (E): 5.174 0.603 ----- 0.677 -1.070 0.627 RESID 792 (F): -2.164 -0.027 ----- 1.011 -0.683 0.357 RESID 793 (A): -2.225 0.351 ----- -0.444 -0.525 -0.259 RESID 794 (R): 5.852 -0.156 ----- 1.592 0.329 0.642 RESID 795 (I): 0.514 -0.243 ----- 1.374 0.280 0.920 RESID 796 (M): 1.305 0.221 ----- -2.769 -2.251 0.409 RESID 797 (S): 0.066 -0.130 ----- -0.228 0.037 0.015 RESID 798 (I): 0.616 -0.096 ----- 0.092 -0.030 -0.276 RESID 799 (V): -1.237 0.227 ----- -0.324 -0.105 0.053 RESID 800 (D): 1.737 0.306 ----- 0.179 -0.334 0.626 RESID 801 (P): ----- -0.246 ----- 0.924 -0.298 ----- RESID 802 (N): -0.921 0.130 ----- 0.138 -0.627 1.057 RESID 803 (R): 1.542 -0.295 ----- 0.517 -0.402 0.126 RESID 804 (L): 2.863 0.010 ----- 0.272 0.595 1.502 RESID 805 (G): 4.115 ----- ----- -0.200 ----- 1.880 RESID 806 (V): -2.584 -0.581 ----- -0.576 0.791 -0.609 RESID 807 (V): 2.848 -0.226 ----- 1.021 -2.471 0.412 RESID 808 (T): -2.490 -0.032 ----- 3.701 -1.099 -0.275 RESID 809 (F): -2.817 -0.923 ----- -0.537 -0.507 -0.033 RESID 810 (Q): -1.413 -0.024 ----- 0.521 0.409 0.625 RESID 811 (A): -1.235 0.158 ----- 0.538 0.600 0.242 RESID 812 (F): 3.282 0.324 ----- 1.276 0.313 0.452 RESID 813 (I): 1.473 0.523 ----- -0.632 0.055 1.810 RESID 814 (D): 3.425 0.063 ----- 0.186 -0.629 1.197 RESID 815 (F): 6.365 -0.213 ----- 2.659 1.183 0.926 RESID 816 (M): -4.080 -0.416 ----- -2.231 -0.742 1.121 RESID 817 (S): 0.707 0.036 ----- 0.083 0.475 0.443 RESID 818 (R): 1.286 -0.147 ----- 0.037 0.303 -0.542 RESID 819 (E): 0.769 -0.170 ----- -1.069 1.299 -0.284 RESID 820 (T): -1.164 0.106 ----- 0.128 0.697 0.140 RESID 821 (A): 4.455 0.111 ----- -0.046 0.479 0.267 RESID 822 (D): -0.967 -0.187 ----- 0.400 -3.301 -0.097 RESID 823 (T): -1.515 -0.138 ----- 1.138 -0.323 0.040 RESID 824 (D): -0.706 -0.188 ----- -0.062 -0.619 0.069 RESID 825 (T): 2.855 -0.322 ----- 1.655 -1.796 0.410 RESID 826 (A): -0.572 0.015 ----- 0.035 0.664 -0.516 RESID 827 (D): -0.295 0.083 ----- -1.392 0.528 -0.528 RESID 828 (Q): 1.818 0.054 ----- -0.743 -0.129 0.427 RESID 829 (V): 1.401 -0.183 ----- 0.600 -0.064 0.516 RESID 830 (M): -1.886 -0.466 ----- -0.490 -0.253 -0.586 RESID 831 (A): 0.208 0.082 ----- -1.055 0.024 -0.293 RESID 832 (S): -0.386 0.031 ----- -0.132 0.189 0.400 RESID 833 (F): -0.457 0.031 ----- -1.632 0.161 0.380 RESID 834 (K): -0.800 -0.348 ----- 0.362 -0.005 -0.087 RESID 835 (I): 1.044 -0.050 ----- -0.331 -0.558 0.069 RESID 836 (L): 4.813 -0.354 ----- 0.469 0.633 0.496 RESID 837 (A): -1.606 -0.496 ----- 1.994 1.140 -0.295 RESID 838 (G): -1.764 ----- ----- -0.018 ----- -0.746 RESID 839 (D): 2.489 -0.145 ----- -0.597 -0.463 0.205 RESID 840 (K): -0.037 -0.378 ----- 1.452 -1.486 -0.293 RESID 841 (N): -0.222 -0.283 ----- 0.805 0.133 -0.198 RESID 842 (Y): -1.684 0.127 ----- -1.884 1.382 -0.627 RESID 843 (I): -4.017 0.208 ----- 0.883 0.538 -0.557 RESID 844 (T): 0.535 0.149 ----- 0.799 0.269 0.593 RESID 845 (M): 0.128 -0.174 ----- -0.061 0.959 -0.156 RESID 846 (D): -2.984 -0.077 ----- 0.174 -0.234 -0.030 RESID 847 (E): 0.678 -0.104 ----- 0.286 -0.043 0.240 RESID 848 (L): 0.921 -0.385 ----- 0.546 1.080 -0.199 RESID 849 (R): -4.606 -0.165 ----- 0.309 0.035 0.380 RESID 850 (R): 0.002 0.003 ----- -0.179 1.298 -0.015 RESID 851 (E): -3.619 0.114 ----- -1.143 0.987 -0.059 RESID 852 (L): -0.589 0.087 ----- -0.073 0.894 0.279 RESID 854 (P): ----- -0.299 ----- 3.731 0.103 ----- RESID 855 (D): -3.698 0.048 ----- -0.040 -0.698 0.186 RESID 856 (Q): 2.934 0.310 ----- -0.163 1.450 -0.913 RESID 857 (A): 0.869 -0.186 ----- 0.393 -0.327 0.579 RESID 858 (E): -4.940 0.012 ----- -0.820 -0.912 0.343 RESID 859 (Y): 1.609 -0.146 ----- 0.135 0.800 -1.052 RESID 860 (C): -2.010 0.249 ----- 0.301 0.155 0.115 RESID 861 (I): -0.815 -0.197 ----- 0.131 0.906 0.222 RESID 862 (A): -2.133 0.059 ----- 0.044 0.862 -0.764 RESID 863 (R): 0.670 0.171 ----- 0.830 -0.583 -0.227 RESID 864 (M): -2.201 0.406 ----- -1.166 3.392 -0.799 RESID 865 (A): -1.524 -0.901 ----- -0.559 0.313 -0.060 RESID 866 (P): ----- -0.000 ----- 0.337 -0.491 ----- RESID 867 (Y): -0.145 -0.504 ----- -0.766 2.099 -0.062 RESID 869 (G): -3.636 ----- ----- 2.184 ----- -0.865 RESID 870 (P): ----- 0.003 ----- 0.252 -0.275 ----- RESID 871 (D): -3.098 -0.313 ----- -0.871 -2.011 1.095 RESID 872 (S): -3.396 -0.845 ----- 0.149 -0.960 -0.116 RESID 873 (V): -0.537 0.132 ----- -0.113 -0.173 -1.504 RESID 874 (P): ----- -0.106 ----- -0.311 -0.301 ----- RESID 875 (G): 5.360 ----- ----- 1.336 ----- 0.534 RESID 876 (A): -3.811 -1.200 ----- 2.437 -0.467 0.021 RESID 877 (L): 3.028 -0.227 ----- 0.340 -1.852 0.210 RESID 878 (D): -3.034 -0.130 ----- -0.726 -1.179 0.328 RESID 879 (Y): 2.138 0.377 ----- -0.552 -0.709 -0.558 RESID 880 (M): 2.754 0.935 ----- -1.835 0.191 0.313 RESID 881 (S): 1.623 0.076 ----- 0.224 0.705 -0.112 RESID 882 (F): -1.623 0.066 ----- -0.610 1.670 -0.526 RESID 883 (S): 6.081 0.373 ----- -3.401 1.691 -1.128 RESID 884 (T): -0.216 -0.392 ----- 1.821 -1.228 0.429 RESID 885 (A): 0.875 -0.516 ----- -0.127 -1.541 0.234 RESID 886 (L): 0.698 -1.728 ----- 1.938 -2.930 -0.076 RESID 887 (Y): 1.951 -0.605 ----- 1.421 -0.436 0.061 RESID 888 (G): 5.054 ----- ----- 0.701 ----- 0.022 RESID 889 (E): 1.162 -0.172 ----- 0.130 0.172 0.200 RESID 890 (S): -0.015 -0.269 ----- 1.318 -0.615 0.124 RESID 891 (D): 0.442 -0.203 ----- -0.153 0.482 -0.087 DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 140 Average Difference: -0.300 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 157 Average Difference: 0.058 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 147 Average Difference: -0.126 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 137 Average Difference: 0.077 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 140 Average Difference: -0.126 +/- 0.573 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 121.376 0.709 RESID 743 (I): HA 4.356 4.356 4.057 0.299 RESID 743 (I): CA 60.624 60.624 62.542 -1.918 RESID 743 (I): CB 39.023 39.023 38.670 0.353 RESID 743 (I): H 8.122 8.122 7.461 0.661 RESID 744 (S): N 123.378 123.378 122.471 0.907 RESID 744 (S): HA 4.472 4.472 4.617 -0.145 RESID 744 (S): CA 57.581 57.581 58.028 -0.447 RESID 744 (S): CB 65.276 65.276 64.847 0.429 RESID 744 (S): H 8.844 8.844 8.310 0.534 RESID 745 (Q): N 121.612 121.612 121.579 0.033 RESID 745 (Q): HA 3.978 3.978 4.096 -0.118 RESID 745 (Q): CA 58.887 58.887 59.493 -0.606 RESID 745 (Q): CB 28.526 28.526 28.714 -0.188 RESID 745 (Q): H 9.035 9.035 8.962 0.073 RESID 746 (E): N 118.618 118.618 116.859 1.759 RESID 746 (E): HA 4.034 4.034 4.136 -0.102 RESID 746 (E): CA 60.297 60.297 58.836 1.462 RESID 746 (E): CB 28.944 28.944 28.734 0.210 RESID 746 (E): H 8.718 8.718 8.802 -0.084 RESID 747 (Q): N 120.436 120.436 119.931 0.505 RESID 747 (Q): HA 3.824 3.824 4.344 -0.520 RESID 747 (Q): CA 58.504 58.504 58.841 -0.337 RESID 747 (Q): CB 28.955 28.955 29.207 -0.252 RESID 747 (Q): H 7.821 7.821 7.331 0.490 RESID 748 (M): N 119.174 119.174 117.635 1.539 RESID 748 (M): HA 4.228 4.228 4.502 -0.274 RESID 748 (M): CA 58.305 58.305 59.246 -0.941 RESID 748 (M): CB 30.922 30.922 32.221 -1.299 RESID 748 (M): H 8.477 8.477 8.283 0.194 RESID 749 (N): N 117.610 117.610 119.399 -1.789 RESID 749 (N): HA 4.505 4.505 4.461 0.044 RESID 749 (N): CA 55.962 55.962 56.797 -0.835 RESID 749 (N): CB 37.905 37.905 38.431 -0.526 RESID 749 (N): H 8.302 8.302 8.021 0.281 RESID 750 (E): N 122.737 122.737 120.266 2.471 RESID 750 (E): HA 4.246 4.246 4.089 0.157 RESID 750 (E): CA 59.525 59.525 58.695 0.830 RESID 750 (E): CB 29.409 29.409 29.028 0.381 RESID 750 (E): H 7.789 7.789 7.838 -0.049 RESID 751 (F): N 120.358 120.358 121.444 -1.086 RESID 751 (F): HA 4.978 4.978 4.377 0.601 RESID 751 (F): CA 58.643 58.643 62.432 -3.789 RESID 751 (F): CB 37.478 37.478 38.884 -1.406 RESID 751 (F): H 8.772 8.772 8.416 0.356 RESID 752 (R): N 120.173 120.173 119.497 0.676 RESID 752 (R): HA 4.147 4.147 4.376 -0.229 RESID 752 (R): CA 56.801 56.801 59.820 -3.019 RESID 752 (R): CB 30.362 30.362 30.124 0.238 RESID 752 (R): H 8.990 8.990 8.686 0.304 RESID 753 (A): N 120.965 120.965 122.251 -1.286 RESID 753 (A): HA 4.255 4.255 4.224 0.031 RESID 753 (A): CA 55.425 55.425 55.198 0.227 RESID 753 (A): CB 18.012 18.012 18.206 -0.194 RESID 753 (A): H 8.136 8.136 8.487 -0.351 RESID 754 (S): N 115.350 115.350 115.848 -0.498 RESID 754 (S): HA 4.451 4.451 4.282 0.169 RESID 754 (S): CA 63.045 63.045 62.803 0.242 RESID 754 (S): CB 63.111 63.111 63.158 -0.047 RESID 754 (S): H 8.366 8.366 8.450 -0.084 RESID 755 (F): N 121.902 121.902 122.746 -0.844 RESID 755 (F): HA 3.986 3.986 4.313 -0.327 RESID 755 (F): CA 62.353 62.353 60.266 2.087 RESID 755 (F): CB 40.165 40.165 39.167 0.998 RESID 755 (F): H 8.498 8.498 8.105 0.393 RESID 756 (N): N 114.071 114.071 118.163 -4.092 RESID 756 (N): HA 4.530 4.530 3.740 0.790 RESID 756 (N): CA 55.804 55.804 55.496 0.308 RESID 756 (N): CB 37.933 37.933 38.574 -0.641 RESID 756 (N): H 8.722 8.722 8.257 0.465 RESID 757 (H): N 119.524 119.524 119.352 0.172 RESID 757 (H): HA 4.122 4.122 4.311 -0.189 RESID 757 (H): CA 59.470 59.470 59.405 0.065 RESID 757 (H): CB 30.047 30.047 30.135 -0.088 RESID 757 (H): H 8.027 8.027 8.126 -0.099 RESID 758 (F): N 113.439 113.439 116.336 -2.897 RESID 758 (F): HA 4.107 4.107 4.431 -0.324 RESID 758 (F): CA 60.068 60.068 59.810 0.258 RESID 758 (F): CB 39.988 39.988 39.683 0.305 RESID 758 (F): H 7.322 7.322 7.951 -0.629 RESID 759 (D): N 121.632 121.632 119.554 2.078 RESID 759 (D): HA 4.616 4.616 4.739 -0.123 RESID 759 (D): CA 52.608 52.608 52.402 0.206 RESID 759 (D): CB 38.681 38.681 38.969 -0.288 RESID 759 (D): H 7.439 7.439 8.485 -1.046 RESID 760 (R): N 123.429 123.429 121.777 1.652 RESID 760 (R): HA 3.825 3.825 3.804 0.021 RESID 760 (R): CA 58.631 58.631 57.512 1.119 RESID 760 (R): CB 30.073 30.073 30.078 -0.005 RESID 760 (R): H 7.797 7.797 7.734 0.063 RESID 761 (D): N 115.027 115.027 117.292 -2.265 RESID 761 (D): HA 4.481 4.481 4.542 -0.061 RESID 761 (D): CA 52.478 52.478 53.809 -1.331 RESID 761 (D): CB 39.500 39.500 41.141 -1.641 RESID 761 (D): H 8.470 8.470 7.760 0.710 RESID 762 (H): N 117.442 117.442 115.795 1.647 RESID 762 (H): HA 4.237 4.237 4.398 -0.161 RESID 762 (H): CA 56.493 56.493 56.715 -0.222 RESID 762 (H): CB 26.581 26.581 26.978 -0.397 RESID 762 (H): H 7.716 7.716 7.646 0.070 RESID 763 (S): N 117.624 117.624 115.261 2.363 RESID 763 (S): HA 4.441 4.441 4.417 0.024 RESID 763 (S): CA 59.706 59.706 60.115 -0.409 RESID 763 (S): CB 65.228 65.228 64.292 0.936 RESID 763 (S): H 9.708 9.708 8.340 1.368 RESID 764 (G): N 117.320 117.320 109.399 7.921 RESID 764 (G): CA 45.759 45.759 45.867 -0.109 RESID 764 (G): H 11.185 11.185 9.295 1.890 RESID 765 (T): N 110.392 110.392 110.777 -0.385 RESID 765 (T): HA 5.197 5.197 5.257 -0.060 RESID 765 (T): CA 59.125 59.125 60.593 -1.468 RESID 765 (T): CB 73.022 73.022 72.075 0.947 RESID 765 (T): H 7.972 7.972 7.526 0.446 RESID 766 (L): N 117.658 117.658 119.505 -1.847 RESID 766 (L): HA 4.824 4.824 4.737 0.087 RESID 766 (L): CA 52.752 52.752 53.193 -0.441 RESID 766 (L): CB 45.213 45.213 46.710 -1.497 RESID 766 (L): H 8.589 8.589 8.360 0.229 RESID 767 (G): N 108.644 108.644 107.176 1.468 RESID 767 (G): CA 43.936 43.936 43.671 0.265 RESID 767 (G): H 8.601 8.601 8.544 0.057 RESID 768 (P): HA 4.281 4.281 4.401 -0.120 RESID 768 (P): CA 66.873 66.873 65.459 1.414 RESID 768 (P): CB 32.191 32.191 32.169 0.022 RESID 769 (E): N 115.170 115.170 119.829 -4.659 RESID 769 (E): HA 3.932 3.932 3.837 0.095 RESID 769 (E): CA 59.773 59.773 59.630 0.143 RESID 769 (E): CB 28.828 28.828 29.090 -0.262 RESID 769 (E): H 8.649 8.649 8.857 -0.208 RESID 770 (E): N 121.294 121.294 120.839 0.455 RESID 770 (E): HA 4.113 4.113 4.217 -0.104 RESID 770 (E): CA 59.618 59.618 59.370 0.248 RESID 770 (E): CB 30.303 30.303 29.159 1.144 RESID 770 (E): H 7.846 7.846 8.129 -0.282 RESID 771 (F): N 119.292 119.292 118.800 0.492 RESID 771 (F): HA 4.242 4.242 4.099 0.143 RESID 771 (F): CA 59.104 59.104 59.834 -0.730 RESID 771 (F): CB 38.726 38.726 38.794 -0.068 RESID 771 (F): H 8.876 8.876 8.383 0.493 RESID 772 (K): N 120.139 120.139 120.420 -0.281 RESID 772 (K): HA 3.176 3.176 3.926 -0.750 RESID 772 (K): CA 60.485 60.485 59.549 0.936 RESID 772 (K): CB 31.684 31.684 32.283 -0.600 RESID 772 (K): H 8.404 8.404 7.709 0.695 RESID 773 (A): N 118.856 118.856 121.580 -2.724 RESID 773 (A): HA 3.792 3.792 4.147 -0.355 RESID 773 (A): CA 54.967 54.967 54.366 0.601 RESID 773 (A): CB 17.946 17.946 18.342 -0.396 RESID 773 (A): H 7.180 7.180 7.998 -0.818 RESID 774 (C): N 121.600 121.600 116.156 5.444 RESID 774 (C): HA 3.186 3.186 2.916 0.270 RESID 774 (C): CA 61.579 61.579 61.507 0.072 RESID 774 (C): CB 26.030 26.030 26.741 -0.711 RESID 774 (C): H 7.731 7.731 7.481 0.250 RESID 775 (L): N 120.029 120.029 118.986 1.043 RESID 775 (L): HA 3.839 3.839 3.625 0.214 RESID 775 (L): CA 58.349 58.349 57.145 1.204 RESID 775 (L): CB 40.528 40.528 41.602 -1.074 RESID 775 (L): H 8.353 8.353 7.032 1.321 RESID 776 (I): N 121.900 121.900 119.026 2.874 RESID 776 (I): HA 4.229 4.229 4.068 0.161 RESID 776 (I): CA 65.523 65.523 64.528 0.995 RESID 776 (I): CB 38.261 38.261 37.644 0.617 RESID 776 (I): H 8.405 8.405 7.330 1.075 RESID 777 (S): N 119.490 119.490 114.370 5.120 RESID 777 (S): HA 4.435 4.435 4.292 0.143 RESID 777 (S): CA 61.843 61.843 60.846 0.997 RESID 777 (S): CB 62.953 62.953 62.916 0.037 RESID 777 (S): H 8.144 8.144 7.503 0.641 RESID 778 (L): N 122.142 122.142 118.937 3.205 RESID 778 (L): HA 4.642 4.642 4.528 0.114 RESID 778 (L): CA 55.077 55.077 55.407 -0.330 RESID 778 (L): CB 42.620 42.620 43.125 -0.505 RESID 778 (L): H 7.644 7.644 7.711 -0.067 RESID 779 (G): N 106.613 106.613 105.962 0.651 RESID 779 (G): CA 45.150 45.150 44.557 0.593 RESID 779 (G): H 7.982 7.982 7.479 0.503 RESID 780 (Y): N 121.620 121.620 119.360 2.260 RESID 780 (Y): HA 4.165 4.165 4.570 -0.405 RESID 780 (Y): CA 59.373 59.373 56.739 2.635 RESID 780 (Y): CB 38.394 38.394 39.497 -1.103 RESID 780 (Y): H 8.174 8.174 7.763 0.411 RESID 781 (D): N 124.225 124.225 125.983 -1.758 RESID 781 (D): HA 4.689 4.689 4.792 -0.103 RESID 781 (D): CA 53.565 53.565 54.617 -1.052 RESID 781 (D): CB 40.115 40.115 39.344 0.770 RESID 781 (D): H 8.650 8.650 8.948 -0.298 RESID 782 (I): N 123.492 123.492 120.772 2.720 RESID 782 (I): HA 4.249 4.249 4.233 0.016 RESID 782 (I): CA 59.490 59.490 60.696 -1.206 RESID 782 (I): CB 38.425 38.425 37.790 0.635 RESID 782 (I): H 7.300 7.300 7.688 -0.388 RESID 783 (G): N 113.404 113.404 113.012 0.392 RESID 783 (G): CA 44.630 44.630 45.769 -1.139 RESID 783 (G): H 8.345 8.345 7.757 0.588 RESID 784 (N): N 119.115 119.115 118.302 0.813 RESID 784 (N): HA 4.928 4.928 4.714 0.214 RESID 784 (N): CA 52.055 52.055 51.823 0.232 RESID 784 (N): CB 37.467 37.467 38.645 -1.178 RESID 784 (N): H 8.476 8.476 8.502 -0.026 RESID 785 (D): N 119.675 119.675 120.401 -0.726 RESID 785 (D): HA 4.820 4.820 4.775 0.045 RESID 785 (D): CA 52.365 52.365 52.589 -0.223 RESID 785 (D): CB 39.736 39.736 40.962 -1.226 RESID 785 (D): H 8.081 8.081 7.721 0.360 RESID 786 (P): HA 4.306 4.306 4.255 0.051 RESID 786 (P): CA 66.213 66.213 64.885 1.328 RESID 786 (P): CB 31.980 31.980 32.153 -0.173 RESID 787 (Q): N 118.154 118.154 119.311 -1.157 RESID 787 (Q): HA 4.178 4.178 4.221 -0.043 RESID 787 (Q): CA 59.433 59.433 58.710 0.723 RESID 787 (Q): CB 27.668 27.668 27.081 0.587 RESID 787 (Q): H 8.413 8.413 8.428 -0.015 RESID 788 (G): N 113.343 113.343 110.073 3.270 RESID 788 (G): CA 47.451 47.451 46.805 0.646 RESID 788 (G): H 8.644 8.644 8.465 0.179 RESID 789 (E): N 121.232 121.232 121.842 -0.610 RESID 789 (E): HA 4.161 4.161 4.115 0.046 RESID 789 (E): CA 59.433 59.433 59.655 -0.222 RESID 789 (E): CB 29.641 29.641 29.364 0.277 RESID 789 (E): H 8.539 8.539 8.492 0.047 RESID 790 (A): N 122.805 122.805 121.220 1.585 RESID 790 (A): HA 4.273 4.273 4.146 0.127 RESID 790 (A): CA 54.948 54.948 55.060 -0.112 RESID 790 (A): CB 17.901 17.901 18.474 -0.573 RESID 790 (A): H 8.035 8.035 7.624 0.411 RESID 791 (E): N 122.504 122.504 116.967 5.537 RESID 791 (E): HA 4.749 4.749 4.165 0.584 RESID 791 (E): CA 58.467 58.467 57.509 0.958 RESID 791 (E): CB 28.579 28.579 29.773 -1.194 RESID 791 (E): H 8.309 8.309 7.713 0.596 RESID 792 (F): N 119.966 119.966 122.462 -2.496 RESID 792 (F): HA 4.198 4.198 4.153 0.045 RESID 792 (F): CA 61.619 61.619 60.957 0.662 RESID 792 (F): CB 38.465 38.465 39.028 -0.563 RESID 792 (F): H 8.835 8.835 8.636 0.199 RESID 793 (A): N 119.978 119.978 121.741 -1.763 RESID 793 (A): HA 3.906 3.906 3.637 0.269 RESID 793 (A): CA 55.020 55.020 55.092 -0.072 RESID 793 (A): CB 17.636 17.636 18.194 -0.558 RESID 793 (A): H 8.147 8.147 8.327 -0.180 RESID 794 (R): N 121.286 121.286 116.039 5.247 RESID 794 (R): HA 3.937 3.937 4.122 -0.185 RESID 794 (R): CA 59.636 59.636 57.958 1.678 RESID 794 (R): CB 30.257 30.257 29.953 0.304 RESID 794 (R): H 7.953 7.953 7.200 0.753 RESID 795 (I): N 121.594 121.594 121.641 -0.047 RESID 795 (I): HA 3.311 3.311 3.466 -0.155 RESID 795 (I): CA 66.176 66.176 64.921 1.255 RESID 795 (I): CB 38.334 38.334 37.919 0.415 RESID 795 (I): H 8.091 8.091 7.638 0.453 RESID 796 (M): N 118.593 118.593 117.313 1.280 RESID 796 (M): HA 4.266 4.266 4.013 0.253 RESID 796 (M): CA 56.204 56.204 59.076 -2.872 RESID 796 (M): CB 29.453 29.453 31.707 -2.254 RESID 796 (M): H 8.543 8.543 8.181 0.361 RESID 797 (S): N 114.792 114.792 114.748 0.044 RESID 797 (S): HA 4.131 4.131 4.243 -0.112 RESID 797 (S): CA 61.233 61.233 61.645 -0.412 RESID 797 (S): CB 63.017 63.017 62.912 0.105 RESID 797 (S): H 7.740 7.740 7.757 -0.017 RESID 798 (I): N 121.041 121.041 120.786 0.255 RESID 798 (I): HA 3.869 3.869 4.023 -0.154 RESID 798 (I): CA 63.939 63.939 64.006 -0.067 RESID 798 (I): CB 38.891 38.891 38.703 0.188 RESID 798 (I): H 7.352 7.352 7.676 -0.324 RESID 799 (V): N 110.418 110.418 111.660 -1.242 RESID 799 (V): HA 4.211 4.211 4.027 0.184 RESID 799 (V): CA 63.184 63.184 63.162 0.022 RESID 799 (V): CB 32.410 32.410 31.981 0.429 RESID 799 (V): H 7.806 7.806 7.739 0.067 RESID 800 (D): N 119.703 119.703 119.619 0.084 RESID 800 (D): HA 5.257 5.257 5.020 0.237 RESID 800 (D): CA 51.735 51.735 51.937 -0.202 RESID 800 (D): CB 41.334 41.334 41.706 -0.372 RESID 800 (D): H 8.124 8.124 7.541 0.583 RESID 801 (P): HA 4.360 4.360 4.623 -0.263 RESID 801 (P): CA 65.035 65.035 64.019 1.016 RESID 801 (P): CB 31.897 31.897 32.444 -0.547 RESID 802 (N): N 115.156 115.156 117.438 -2.282 RESID 802 (N): HA 4.779 4.779 4.669 0.110 RESID 802 (N): CA 53.228 53.228 53.106 0.122 RESID 802 (N): CB 38.214 38.214 38.464 -0.250 RESID 802 (N): H 8.967 8.967 7.836 1.131 RESID 803 (R): N 117.568 117.568 116.717 0.851 RESID 803 (R): HA 3.849 3.849 4.107 -0.258 RESID 803 (R): CA 56.976 56.976 56.642 0.334 RESID 803 (R): CB 26.440 26.440 27.193 -0.753 RESID 803 (R): H 8.013 8.013 7.877 0.136 RESID 804 (L): N 122.899 122.899 119.919 2.980 RESID 804 (L): HA 4.212 4.212 4.189 0.023 RESID 804 (L): CA 56.161 56.161 55.763 0.398 RESID 804 (L): CB 42.888 42.888 42.431 0.457 RESID 804 (L): H 10.338 10.338 8.764 1.574 RESID 805 (G): N 110.909 110.909 106.608 4.301 RESID 805 (G): CA 45.281 45.281 45.450 -0.169 RESID 805 (G): H 10.955 10.955 9.151 1.804 RESID 806 (V): N 111.683 111.683 114.096 -2.413 RESID 806 (V): HA 4.583 4.583 5.199 -0.616 RESID 806 (V): CA 59.415 59.415 59.349 0.066 RESID 806 (V): CB 36.303 36.303 35.025 1.278 RESID 806 (V): H 6.806 6.806 7.456 -0.650 RESID 807 (V): N 123.649 123.649 120.453 3.196 RESID 807 (V): HA 4.186 4.186 4.345 -0.159 RESID 807 (V): CA 61.680 61.680 60.455 1.225 RESID 807 (V): CB 32.903 32.903 34.988 -2.085 RESID 807 (V): H 9.156 9.156 8.801 0.355 RESID 808 (T): N 116.404 116.404 118.416 -2.012 RESID 808 (T): HA 4.782 4.782 4.809 -0.027 RESID 808 (T): CA 62.526 62.526 60.081 2.445 RESID 808 (T): CB 69.707 69.707 71.446 -1.739 RESID 808 (T): H 7.948 7.948 8.189 -0.241 RESID 809 (F): N 121.514 121.514 123.536 -2.022 RESID 809 (F): HA 3.502 3.502 4.422 -0.920 RESID 809 (F): CA 61.778 61.778 62.395 -0.617 RESID 809 (F): CB 38.435 38.435 38.832 -0.397 RESID 809 (F): H 8.528 8.528 8.127 0.401 RESID 810 (Q): N 116.869 116.869 118.262 -1.393 RESID 810 (Q): HA 3.621 3.621 3.689 -0.068 RESID 810 (Q): CA 58.548 58.548 57.954 0.594 RESID 810 (Q): CB 28.397 28.397 27.979 0.418 RESID 810 (Q): H 8.638 8.638 8.341 0.296 RESID 811 (A): N 121.318 121.318 122.744 -1.426 RESID 811 (A): HA 4.148 4.148 3.993 0.155 RESID 811 (A): CA 55.089 55.089 54.587 0.502 RESID 811 (A): CB 19.240 19.240 18.611 0.629 RESID 811 (A): H 7.795 7.795 7.511 0.284 RESID 812 (F): N 119.498 119.498 116.456 3.042 RESID 812 (F): HA 4.177 4.177 3.815 0.362 RESID 812 (F): CA 60.497 60.497 59.351 1.146 RESID 812 (F): CB 39.026 39.026 38.667 0.359 RESID 812 (F): H 8.093 8.093 7.688 0.405 RESID 813 (I): N 119.554 119.554 118.014 1.540 RESID 813 (I): HA 3.145 3.145 2.599 0.546 RESID 813 (I): CA 62.176 62.176 62.786 -0.610 RESID 813 (I): CB 35.790 35.790 35.563 0.227 RESID 813 (I): H 8.316 8.316 6.553 1.763 RESID 814 (D): N 123.772 123.772 120.626 3.146 RESID 814 (D): HA 4.240 4.240 4.180 0.060 RESID 814 (D): CA 57.903 57.903 57.719 0.184 RESID 814 (D): CB 40.242 40.242 40.815 -0.573 RESID 814 (D): H 8.434 8.434 7.376 1.058 RESID 815 (F): N 121.079 121.079 116.172 4.907 RESID 815 (F): HA 4.173 4.173 4.521 -0.348 RESID 815 (F): CA 61.125 61.125 58.931 2.194 RESID 815 (F): CB 39.292 39.292 38.288 1.004 RESID 815 (F): H 7.904 7.904 7.020 0.884 RESID 816 (M): N 117.231 117.231 121.108 -3.877 RESID 816 (M): HA 3.864 3.864 4.759 -0.895 RESID 816 (M): CA 55.934 55.934 56.897 -0.963 RESID 816 (M): CB 30.451 30.451 31.471 -1.020 RESID 816 (M): H 8.270 8.270 7.335 0.935 RESID 817 (S): N 114.308 114.308 115.388 -1.080 RESID 817 (S): HA 4.209 4.209 4.251 -0.042 RESID 817 (S): CA 60.410 60.410 61.116 -0.706 RESID 817 (S): CB 63.328 63.328 62.703 0.625 RESID 817 (S): H 8.100 8.100 7.739 0.361 RESID 818 (R): N 121.459 121.459 120.167 1.292 RESID 818 (R): HA 4.164 4.164 4.318 -0.154 RESID 818 (R): CA 57.468 57.468 58.819 -1.351 RESID 818 (R): CB 30.385 30.385 30.471 -0.086 RESID 818 (R): H 7.329 7.329 7.493 -0.164 RESID 819 (E): N 119.944 119.944 117.383 2.561 RESID 819 (E): HA 4.164 4.164 4.315 -0.151 RESID 819 (E): CA 57.468 57.468 58.116 -0.648 RESID 819 (E): CB 30.526 30.526 29.252 1.274 RESID 819 (E): H 8.059 8.059 8.138 -0.079 RESID 820 (T): N 112.658 112.658 114.993 -2.335 RESID 820 (T): HA 4.309 4.309 4.158 0.151 RESID 820 (T): CA 62.191 62.191 64.834 -2.643 RESID 820 (T): CB 69.877 69.877 69.556 0.321 RESID 820 (T): H 7.789 7.789 7.552 0.237 RESID 821 (A): N 126.145 126.145 121.871 4.274 RESID 821 (A): HA 4.332 4.332 4.409 -0.077 RESID 821 (A): CA 52.816 52.816 52.148 0.668 RESID 821 (A): CB 19.459 19.459 20.516 -1.057 RESID 821 (A): H 8.003 8.003 7.823 0.180 RESID 822 (D): N 120.003 120.003 121.786 -1.783 RESID 822 (D): HA 4.642 4.642 4.825 -0.183 RESID 822 (D): CA 54.439 54.439 54.117 0.322 RESID 822 (D): CB 40.866 40.866 40.501 0.366 RESID 822 (D): H 8.330 8.330 8.703 -0.373 RESID 823 (T): N 114.181 114.181 113.480 0.701 RESID 823 (T): HA 4.304 4.304 4.493 -0.189 RESID 823 (T): CA 62.284 62.284 60.794 1.490 RESID 823 (T): CB 69.738 69.738 70.289 -0.551 RESID 823 (T): H 8.093 8.093 7.346 0.747 RESID 824 (D): N 123.285 123.285 121.025 2.260 RESID 824 (D): HA 4.651 4.651 4.787 -0.136 RESID 824 (D): CA 54.595 54.595 53.919 0.676 RESID 824 (D): CB 41.145 41.145 42.169 -1.024 RESID 824 (D): H 8.426 8.426 8.469 -0.043 RESID 825 (T): N 114.970 114.970 113.516 1.454 RESID 825 (T): HA 4.313 4.313 4.567 -0.254 RESID 825 (T): CA 62.329 62.329 60.458 1.871 RESID 825 (T): CB 69.541 69.541 70.841 -1.300 RESID 825 (T): H 8.157 8.157 7.985 0.172 RESID 826 (A): N 124.991 124.991 128.992 -4.001 RESID 826 (A): HA 4.201 4.201 4.091 0.110 RESID 826 (A): CA 54.473 54.473 54.366 0.107 RESID 826 (A): CB 18.696 18.696 18.182 0.514 RESID 826 (A): H 8.374 8.374 9.060 -0.686 RESID 827 (D): N 117.795 117.795 118.227 -0.432 RESID 827 (D): HA 4.462 4.462 4.387 0.075 RESID 827 (D): CA 56.151 56.151 56.887 -0.736 RESID 827 (D): CB 40.929 40.929 40.706 0.223 RESID 827 (D): H 8.255 8.255 8.692 -0.437 RESID 828 (Q): N 120.646 120.646 118.504 2.142 RESID 828 (Q): HA 4.121 4.121 4.019 0.102 RESID 828 (Q): CA 57.950 57.950 58.810 -0.860 RESID 828 (Q): CB 28.586 28.586 28.716 -0.130 RESID 828 (Q): H 8.086 8.086 7.669 0.417 RESID 829 (V): N 120.933 120.933 119.409 1.524 RESID 829 (V): HA 3.551 3.551 3.718 -0.167 RESID 829 (V): CA 65.321 65.321 64.264 1.057 RESID 829 (V): CB 31.750 31.750 31.709 0.041 RESID 829 (V): H 8.048 8.048 7.470 0.578 RESID 830 (M): N 119.386 119.386 121.676 -2.290 RESID 830 (M): HA 4.030 4.030 4.399 -0.369 RESID 830 (M): CA 58.013 58.013 59.149 -1.136 RESID 830 (M): CB 32.110 32.110 32.426 -0.316 RESID 830 (M): H 8.088 8.088 8.466 -0.378 RESID 831 (A): N 121.027 121.027 120.463 0.564 RESID 831 (A): HA 4.075 4.075 3.979 0.096 RESID 831 (A): CA 54.619 54.619 55.531 -0.912 RESID 831 (A): CB 18.126 18.126 18.119 0.007 RESID 831 (A): H 7.829 7.829 8.278 -0.449 RESID 832 (S): N 114.314 114.314 115.251 -0.937 RESID 832 (S): HA 4.181 4.181 4.135 0.046 RESID 832 (S): CA 61.039 61.039 61.246 -0.207 RESID 832 (S): CB 62.671 62.671 62.599 0.072 RESID 832 (S): H 7.711 7.711 7.424 0.287 RESID 833 (F): N 121.898 121.898 122.775 -0.877 RESID 833 (F): HA 4.230 4.230 4.146 0.084 RESID 833 (F): CA 58.434 58.434 60.040 -1.606 RESID 833 (F): CB 38.249 38.249 37.947 0.302 RESID 833 (F): H 7.717 7.717 7.623 0.094 RESID 834 (K): N 118.752 118.752 120.502 -1.750 RESID 834 (K): HA 3.622 3.622 3.823 -0.201 RESID 834 (K): CA 59.425 59.425 59.752 -0.327 RESID 834 (K): CB 32.184 32.184 32.233 -0.049 RESID 834 (K): H 7.844 7.844 8.156 -0.312 RESID 835 (I): N 118.528 118.528 117.304 1.224 RESID 835 (I): HA 3.770 3.770 3.782 -0.012 RESID 835 (I): CA 63.719 63.719 64.420 -0.701 RESID 835 (I): CB 37.906 37.906 38.347 -0.441 RESID 835 (I): H 7.311 7.311 7.410 -0.099 RESID 836 (L): N 121.176 121.176 117.512 3.664 RESID 836 (L): HA 3.990 3.990 4.392 -0.402 RESID 836 (L): CA 57.166 57.166 57.134 0.032 RESID 836 (L): CB 42.496 42.496 41.788 0.708 RESID 836 (L): H 7.617 7.617 7.344 0.273 RESID 837 (A): N 119.189 119.189 121.782 -2.593 RESID 837 (A): HA 3.924 3.924 4.179 -0.255 RESID 837 (A): CA 53.417 53.417 53.465 -0.049 RESID 837 (A): CB 19.392 19.392 17.775 1.617 RESID 837 (A): H 8.092 8.092 8.615 -0.523 RESID 838 (G): N 106.965 106.965 107.754 -0.789 RESID 838 (G): CA 47.029 47.029 46.790 0.239 RESID 838 (G): H 7.667 7.667 8.079 -0.412 RESID 839 (D): N 122.392 122.392 120.492 1.900 RESID 839 (D): HA 4.517 4.517 4.481 0.036 RESID 839 (D): CA 54.581 54.581 55.654 -1.073 RESID 839 (D): CB 40.584 40.584 41.296 -0.712 RESID 839 (D): H 8.703 8.703 7.707 0.996 RESID 840 (K): N 117.603 117.603 116.028 1.575 RESID 840 (K): HA 4.332 4.332 4.627 -0.295 RESID 840 (K): CA 55.967 55.967 54.912 1.055 RESID 840 (K): CB 33.751 33.751 35.042 -1.291 RESID 840 (K): H 7.592 7.592 7.995 -0.403 RESID 841 (N): N 116.654 116.654 117.138 -0.484 RESID 841 (N): HA 4.642 4.642 4.981 -0.339 RESID 841 (N): CA 53.696 53.696 53.077 0.619 RESID 841 (N): CB 39.256 39.256 39.156 0.101 RESID 841 (N): H 8.689 8.689 8.797 -0.108 RESID 842 (Y): N 112.231 112.231 114.320 -2.089 RESID 842 (Y): HA 5.013 5.013 5.015 -0.002 RESID 842 (Y): CA 55.133 55.133 56.892 -1.759 RESID 842 (Y): CB 40.628 40.628 39.237 1.391 RESID 842 (Y): H 6.638 6.638 7.269 -0.631 RESID 843 (I): N 115.455 115.455 119.544 -4.089 RESID 843 (I): HA 4.800 4.800 4.292 0.508 RESID 843 (I): CA 59.462 59.462 58.781 0.681 RESID 843 (I): CB 43.469 43.469 42.937 0.532 RESID 843 (I): H 8.626 8.626 9.015 -0.389 RESID 844 (T): N 117.140 117.140 117.411 -0.271 RESID 844 (T): HA 5.393 5.393 5.228 0.165 RESID 844 (T): CA 60.380 60.380 59.893 0.487 RESID 844 (T): CB 71.475 71.475 71.007 0.468 RESID 844 (T): H 9.329 9.329 8.780 0.549 RESID 845 (M): N 119.879 119.879 119.647 0.232 RESID 845 (M): HA 3.852 3.852 4.012 -0.160 RESID 845 (M): CA 60.389 60.389 60.493 -0.104 RESID 845 (M): CB 33.110 33.110 32.293 0.817 RESID 845 (M): H 8.555 8.555 8.737 -0.182 RESID 846 (D): N 116.360 116.360 118.673 -2.313 RESID 846 (D): HA 4.310 4.310 4.378 -0.068 RESID 846 (D): CA 57.489 57.489 57.514 -0.025 RESID 846 (D): CB 40.672 40.672 40.319 0.353 RESID 846 (D): H 8.375 8.375 8.516 -0.141 RESID 847 (E): N 120.575 120.575 119.909 0.666 RESID 847 (E): HA 3.886 3.886 4.015 -0.129 RESID 847 (E): CA 59.754 59.754 59.160 0.594 RESID 847 (E): CB 29.757 29.757 29.780 -0.023 RESID 847 (E): H 7.852 7.852 7.505 0.347 RESID 848 (L): N 118.753 118.753 118.224 0.529 RESID 848 (L): HA 3.860 3.860 4.218 -0.358 RESID 848 (L): CA 58.683 58.683 58.156 0.527 RESID 848 (L): CB 42.524 42.524 41.558 0.966 RESID 848 (L): H 7.834 7.834 8.026 -0.192 RESID 849 (R): N 113.976 113.976 118.573 -4.597 RESID 849 (R): HA 3.960 3.960 4.137 -0.177 RESID 849 (R): CA 58.596 58.596 58.355 0.241 RESID 849 (R): CB 30.145 30.145 30.160 -0.015 RESID 849 (R): H 8.055 8.055 7.899 0.156 RESID 850 (R): N 118.184 118.184 118.252 -0.068 RESID 850 (R): HA 4.231 4.231 4.222 0.009 RESID 850 (R): CA 58.379 58.379 58.625 -0.246 RESID 850 (R): CB 31.113 31.113 29.778 1.335 RESID 850 (R): H 7.739 7.739 7.774 -0.035 RESID 851 (E): N 115.550 115.550 119.130 -3.580 RESID 851 (E): HA 4.380 4.380 4.264 0.116 RESID 851 (E): CA 56.994 56.994 58.135 -1.141 RESID 851 (E): CB 31.685 31.685 30.627 1.058 RESID 851 (E): H 7.591 7.591 7.672 -0.081 RESID 852 (L): N 119.170 119.170 119.758 -0.588 RESID 852 (L): HA 4.926 4.926 4.841 0.085 RESID 852 (L): CA 52.291 52.291 52.322 -0.031 RESID 852 (L): CB 42.638 42.638 41.620 1.018 RESID 852 (L): H 7.891 7.891 7.627 0.264 RESID 854 (P): HA 4.305 4.305 4.572 -0.267 RESID 854 (P): CA 66.402 66.402 62.663 3.739 RESID 854 (P): CB 32.324 32.324 32.197 0.127 RESID 855 (D): N 114.853 114.853 118.567 -3.714 RESID 855 (D): HA 4.379 4.379 4.296 0.083 RESID 855 (D): CA 57.058 57.058 57.387 -0.329 RESID 855 (D): CB 39.239 39.239 40.071 -0.832 RESID 855 (D): H 8.796 8.796 8.611 0.185 RESID 856 (Q): N 121.513 121.513 118.682 2.831 RESID 856 (Q): HA 4.240 4.240 3.934 0.306 RESID 856 (Q): CA 58.384 58.384 58.425 -0.041 RESID 856 (Q): CB 29.343 29.343 27.840 1.502 RESID 856 (Q): H 7.471 7.471 8.358 -0.887 RESID 857 (A): N 122.821 122.821 121.868 0.953 RESID 857 (A): HA 3.830 3.830 4.022 -0.192 RESID 857 (A): CA 56.405 56.405 55.977 0.428 RESID 857 (A): CB 17.984 17.984 18.249 -0.265 RESID 857 (A): H 8.889 8.889 8.238 0.651 RESID 858 (E): N 114.091 114.091 119.141 -5.050 RESID 858 (E): HA 4.056 4.056 4.050 0.006 RESID 858 (E): CA 58.781 58.781 59.775 -0.994 RESID 858 (E): CB 28.667 28.667 29.609 -0.942 RESID 858 (E): H 8.143 8.143 7.795 0.348 RESID 859 (Y): N 120.670 120.670 119.168 1.502 RESID 859 (Y): HA 4.127 4.127 4.247 -0.120 RESID 859 (Y): CA 61.148 61.148 60.987 0.161 RESID 859 (Y): CB 38.738 38.738 37.860 0.878 RESID 859 (Y): H 7.708 7.708 8.737 -1.029 RESID 860 (C): N 115.848 115.848 118.686 -2.838 RESID 860 (C): HA 4.188 4.188 3.991 0.197 RESID 860 (C): CA 64.438 64.438 64.251 0.187 RESID 860 (C): CB 27.465 27.465 27.381 0.084 RESID 860 (C): H 8.119 8.119 7.977 0.142 RESID 861 (I): N 120.124 120.124 120.586 -0.462 RESID 861 (I): HA 3.364 3.364 3.583 -0.219 RESID 861 (I): CA 65.732 65.732 65.737 -0.005 RESID 861 (I): CB 38.722 38.722 37.708 1.014 RESID 861 (I): H 8.451 8.451 8.183 0.268 RESID 862 (A): N 116.691 116.691 120.938 -4.247 RESID 862 (A): HA 4.250 4.250 3.850 0.400 RESID 862 (A): CA 53.428 53.428 54.239 -0.811 RESID 862 (A): CB 19.075 19.075 18.471 0.604 RESID 862 (A): H 7.304 7.304 7.990 -0.686 RESID 863 (R): N 117.259 117.259 115.926 1.333 RESID 863 (R): HA 4.292 4.292 4.184 0.108 RESID 863 (R): CA 56.439 56.439 56.161 0.278 RESID 863 (R): CB 31.458 31.458 30.453 1.005 RESID 863 (R): H 7.357 7.357 7.160 0.197 RESID 864 (M): N 117.570 117.570 117.762 -0.192 RESID 864 (M): HA 4.598 4.598 4.222 0.376 RESID 864 (M): CA 55.180 55.180 56.566 -1.386 RESID 864 (M): CB 37.428 37.428 33.947 3.481 RESID 864 (M): H 7.147 7.147 7.523 -0.376 RESID 865 (A): N 124.616 124.616 121.404 3.212 RESID 865 (A): HA 3.933 3.933 5.068 -1.135 RESID 865 (A): CA 49.280 49.280 48.968 0.312 RESID 865 (A): CB 18.649 18.649 19.559 -0.910 RESID 865 (A): H 8.548 8.548 8.291 0.257 RESID 866 (P): HA 4.519 4.519 4.522 -0.003 RESID 866 (P): CA 62.821 62.821 62.482 0.339 RESID 866 (P): CB 31.991 31.991 32.471 -0.481 RESID 867 (Y): N 122.454 122.454 122.824 -0.370 RESID 867 (Y): HA 4.155 4.155 4.659 -0.504 RESID 867 (Y): CA 56.951 56.951 57.550 -0.599 RESID 867 (Y): CB 43.347 43.347 41.072 2.275 RESID 867 (Y): H 8.127 8.127 8.170 -0.043 RESID 869 (G): N 105.881 105.881 111.037 -5.156 RESID 869 (G): CA 45.090 45.090 44.705 0.385 RESID 869 (G): H 5.440 5.440 7.538 -2.098 RESID 870 (P): HA 4.361 4.361 4.449 -0.088 RESID 870 (P): CA 64.841 64.841 64.528 0.313 RESID 870 (P): CB 31.630 31.630 32.076 -0.446 RESID 871 (D): N 116.217 116.217 119.189 -2.972 RESID 871 (D): HA 4.636 4.636 4.993 -0.357 RESID 871 (D): CA 52.950 52.950 53.688 -0.738 RESID 871 (D): CB 39.150 39.150 41.178 -2.028 RESID 871 (D): H 9.263 9.263 8.440 0.823 RESID 872 (S): N 112.352 112.352 116.069 -3.717 RESID 872 (S): HA 3.530 3.530 4.276 -0.746 RESID 872 (S): CA 59.184 59.184 59.184 0.000 RESID 872 (S): CB 63.286 63.286 64.259 -0.973 RESID 872 (S): H 7.487 7.487 7.643 -0.156 RESID 873 (V): N 113.588 113.588 114.226 -0.638 RESID 873 (V): HA 4.753 4.753 4.623 0.130 RESID 873 (V): CA 58.068 58.068 58.196 -0.128 RESID 873 (V): CB 32.917 32.917 33.314 -0.397 RESID 873 (V): H 6.411 6.411 7.747 -1.336 RESID 874 (P): HA 4.330 4.330 4.393 -0.063 RESID 874 (P): CA 64.310 64.310 64.539 -0.229 RESID 874 (P): CB 31.623 31.623 31.647 -0.024 RESID 875 (G): N 112.109 112.109 107.374 4.735 RESID 875 (G): CA 45.492 45.492 43.660 1.831 RESID 875 (G): H 8.798 8.798 8.129 0.669 RESID 876 (A): N 120.267 120.267 124.076 -3.809 RESID 876 (A): HA 4.137 4.137 5.256 -1.119 RESID 876 (A): CA 53.263 53.263 50.892 2.372 RESID 876 (A): CB 20.554 20.554 20.870 -0.316 RESID 876 (A): H 7.762 7.762 7.627 0.135 RESID 877 (L): N 125.696 125.696 123.064 2.632 RESID 877 (L): HA 4.804 4.804 5.043 -0.239 RESID 877 (L): CA 54.292 54.292 53.918 0.374 RESID 877 (L): CB 44.841 44.841 46.609 -1.768 RESID 877 (L): H 9.598 9.598 9.363 0.235 RESID 878 (D): N 119.836 119.836 122.852 -3.016 RESID 878 (D): HA 4.919 4.919 5.060 -0.141 RESID 878 (D): CA 52.130 52.130 52.738 -0.608 RESID 878 (D): CB 40.798 40.798 41.976 -1.178 RESID 878 (D): H 9.028 9.028 8.590 0.438 RESID 879 (Y): N 126.600 126.600 125.175 1.425 RESID 879 (Y): HA 4.618 4.618 4.207 0.411 RESID 879 (Y): CA 59.557 59.557 59.687 -0.130 RESID 879 (Y): CB 37.524 37.524 38.125 -0.601 RESID 879 (Y): H 7.454 7.454 8.057 -0.603 RESID 880 (M): N 119.910 119.910 117.656 2.254 RESID 880 (M): HA 4.619 4.619 3.633 0.986 RESID 880 (M): CA 56.205 56.205 57.822 -1.617 RESID 880 (M): CB 32.338 32.338 31.999 0.339 RESID 880 (M): H 7.620 7.620 7.543 0.077 RESID 881 (S): N 114.353 114.353 114.392 -0.039 RESID 881 (S): HA 4.501 4.501 4.340 0.161 RESID 881 (S): CA 58.957 58.957 59.320 -0.363 RESID 881 (S): CB 64.284 64.284 62.857 1.427 RESID 881 (S): H 7.721 7.721 7.640 0.081 RESID 882 (F): N 122.746 122.746 124.169 -1.423 RESID 882 (F): HA 4.749 4.749 4.604 0.145 RESID 882 (F): CA 59.451 59.451 59.771 -0.320 RESID 882 (F): CB 40.296 40.296 38.763 1.533 RESID 882 (F): H 7.386 7.386 7.637 -0.251 RESID 883 (S): N 120.214 120.214 114.835 5.379 RESID 883 (S): HA 4.338 4.338 3.772 0.566 RESID 883 (S): CA 57.455 57.455 60.983 -3.528 RESID 883 (S): CB 64.684 64.684 62.666 2.018 RESID 883 (S): H 7.464 7.464 8.355 -0.891 RESID 884 (T): N 110.671 110.671 112.037 -1.366 RESID 884 (T): HA 4.008 4.008 4.317 -0.309 RESID 884 (T): CA 63.367 63.367 61.264 2.103 RESID 884 (T): CB 69.088 69.088 69.509 -0.421 RESID 884 (T): H 7.993 7.993 7.588 0.405 RESID 885 (A): N 125.453 125.453 123.490 1.963 RESID 885 (A): HA 4.270 4.270 4.762 -0.492 RESID 885 (A): CA 52.160 52.160 51.721 0.439 RESID 885 (A): CB 19.310 19.310 21.394 -2.084 RESID 885 (A): H 7.905 7.905 7.519 0.386 RESID 886 (L): N 120.791 120.791 117.582 3.209 RESID 886 (L): HA 4.047 4.047 5.621 -1.574 RESID 886 (L): CA 55.496 55.496 53.911 1.585 RESID 886 (L): CB 42.339 42.339 45.281 -2.942 RESID 886 (L): H 8.087 8.087 8.247 -0.160 RESID 887 (Y): N 121.620 121.620 117.333 4.287 RESID 887 (Y): HA 4.403 4.403 5.038 -0.635 RESID 887 (Y): CA 58.794 58.794 56.581 2.213 RESID 887 (Y): CB 38.621 38.621 39.117 -0.496 RESID 887 (Y): H 8.272 8.272 8.114 0.158 RESID 888 (G): N 112.443 112.443 108.545 3.898 RESID 888 (G): CA 45.195 45.195 45.730 -0.535 RESID 888 (G): H 8.087 8.087 8.203 -0.116 RESID 889 (E): N 120.272 120.272 117.922 2.350 RESID 889 (E): HA 4.295 4.295 4.398 -0.103 RESID 889 (E): CA 56.593 56.593 55.520 1.073 RESID 889 (E): CB 30.601 30.601 31.326 -0.725 RESID 889 (E): H 7.991 7.991 7.641 0.350 RESID 890 (S): N 116.330 116.330 115.823 0.507 RESID 890 (S): HA 4.452 4.452 4.725 -0.273 RESID 890 (S): CA 58.334 58.334 57.635 0.699 RESID 890 (S): CB 64.174 64.174 65.303 -1.129 RESID 890 (S): H 8.325 8.325 8.215 0.110 RESID 891 (D): N 122.987 122.987 120.516 2.471 RESID 891 (D): HA 4.652 4.652 4.720 -0.068 RESID 891 (D): CA 54.534 54.534 55.558 -1.024 RESID 891 (D): CB 40.981 40.981 41.251 -0.270 RESID 891 (D): H 8.387 8.387 8.519 -0.132 N HA C CA CB H RESID 744 (S): 0.907 -0.145 ----- -0.447 0.429 0.534 RESID 745 (Q): 0.033 -0.118 ----- -0.606 -0.188 0.073 RESID 746 (E): 1.759 -0.102 ----- 1.462 0.210 -0.084 RESID 747 (Q): 0.505 -0.520 ----- -0.337 -0.252 0.490 RESID 748 (M): 1.539 -0.274 ----- -0.941 -1.299 0.194 RESID 749 (N): -1.789 0.044 ----- -0.835 -0.526 0.281 RESID 750 (E): 2.471 0.157 ----- 0.830 0.381 -0.049 RESID 751 (F): -1.086 0.601 ----- -3.789 -1.406 0.356 RESID 752 (R): 0.676 -0.229 ----- -3.019 0.238 0.304 RESID 753 (A): -1.286 0.031 ----- 0.227 -0.194 -0.351 RESID 754 (S): -0.498 0.169 ----- 0.242 -0.047 -0.084 RESID 755 (F): -0.844 -0.327 ----- 2.087 0.998 0.393 RESID 756 (N): -4.092 0.790 ----- 0.308 -0.641 0.465 RESID 757 (H): 0.172 -0.189 ----- 0.065 -0.088 -0.099 RESID 758 (F): -2.897 -0.324 ----- 0.258 0.305 -0.629 RESID 759 (D): 2.078 -0.123 ----- 0.206 -0.288 -1.046 RESID 760 (R): 1.652 0.021 ----- 1.119 -0.005 0.063 RESID 761 (D): -2.265 -0.061 ----- -1.331 -1.641 0.710 RESID 762 (H): 1.647 -0.161 ----- -0.222 -0.397 0.070 RESID 763 (S): 2.363 0.024 ----- -0.409 0.936 1.368 RESID 764 (G): 7.921 ----- ----- -0.109 ----- 1.890 RESID 765 (T): -0.385 -0.060 ----- -1.468 0.947 0.446 RESID 766 (L): -1.847 0.087 ----- -0.441 -1.497 0.229 RESID 767 (G): 1.468 ----- ----- 0.265 ----- 0.057 RESID 768 (P): ----- -0.120 ----- 1.414 0.022 ----- RESID 769 (E): -4.659 0.095 ----- 0.143 -0.262 -0.208 RESID 770 (E): 0.455 -0.104 ----- 0.248 1.144 -0.282 RESID 771 (F): 0.492 0.143 ----- -0.730 -0.068 0.493 RESID 772 (K): -0.281 -0.750 ----- 0.936 -0.600 0.695 RESID 773 (A): -2.724 -0.355 ----- 0.601 -0.396 -0.818 RESID 774 (C): 5.444 0.270 ----- 0.072 -0.711 0.250 RESID 775 (L): 1.043 0.214 ----- 1.204 -1.074 1.321 RESID 776 (I): 2.874 0.161 ----- 0.995 0.617 1.075 RESID 777 (S): 5.120 0.143 ----- 0.997 0.037 0.641 RESID 778 (L): 3.205 0.114 ----- -0.330 -0.505 -0.067 RESID 779 (G): 0.651 ----- ----- 0.593 ----- 0.503 RESID 780 (Y): 2.260 -0.405 ----- 2.635 -1.103 0.411 RESID 781 (D): -1.758 -0.103 ----- -1.052 0.770 -0.298 RESID 782 (I): 2.720 0.016 ----- -1.206 0.635 -0.388 RESID 783 (G): 0.392 ----- ----- -1.139 ----- 0.588 RESID 784 (N): 0.813 0.214 ----- 0.232 -1.178 -0.026 RESID 785 (D): -0.726 0.045 ----- -0.223 -1.226 0.360 RESID 786 (P): ----- 0.051 ----- 1.328 -0.173 ----- RESID 787 (Q): -1.157 -0.043 ----- 0.723 0.587 -0.015 RESID 788 (G): 3.270 ----- ----- 0.646 ----- 0.179 RESID 789 (E): -0.610 0.046 ----- -0.222 0.277 0.047 RESID 790 (A): 1.585 0.127 ----- -0.112 -0.573 0.411 RESID 791 (E): 5.537 0.584 ----- 0.958 -1.194 0.596 RESID 792 (F): -2.496 0.045 ----- 0.662 -0.563 0.199 RESID 793 (A): -1.763 0.269 ----- -0.072 -0.558 -0.180 RESID 794 (R): 5.247 -0.185 ----- 1.678 0.304 0.753 RESID 795 (I): -0.047 -0.155 ----- 1.255 0.415 0.453 RESID 796 (M): 1.280 0.253 ----- -2.872 -2.254 0.361 RESID 797 (S): 0.044 -0.112 ----- -0.412 0.105 -0.017 RESID 798 (I): 0.255 -0.154 ----- -0.067 0.188 -0.324 RESID 799 (V): -1.242 0.184 ----- 0.022 0.429 0.067 RESID 800 (D): 0.084 0.237 ----- -0.202 -0.372 0.583 RESID 801 (P): ----- -0.263 ----- 1.016 -0.547 ----- RESID 802 (N): -2.282 0.110 ----- 0.122 -0.250 1.131 RESID 803 (R): 0.851 -0.258 ----- 0.334 -0.753 0.136 RESID 804 (L): 2.980 0.023 ----- 0.398 0.457 1.574 RESID 805 (G): 4.301 ----- ----- -0.169 ----- 1.804 RESID 806 (V): -2.413 -0.616 ----- 0.066 1.278 -0.650 RESID 807 (V): 3.196 -0.159 ----- 1.225 -2.085 0.355 RESID 808 (T): -2.012 -0.027 ----- 2.445 -1.739 -0.241 RESID 809 (F): -2.022 -0.920 ----- -0.617 -0.397 0.401 RESID 810 (Q): -1.393 -0.068 ----- 0.594 0.418 0.296 RESID 811 (A): -1.426 0.155 ----- 0.502 0.629 0.284 RESID 812 (F): 3.042 0.362 ----- 1.146 0.359 0.405 RESID 813 (I): 1.540 0.546 ----- -0.610 0.227 1.763 RESID 814 (D): 3.146 0.060 ----- 0.184 -0.573 1.058 RESID 815 (F): 4.907 -0.348 ----- 2.194 1.004 0.884 RESID 816 (M): -3.877 -0.895 ----- -0.963 -1.020 0.935 RESID 817 (S): -1.080 -0.042 ----- -0.706 0.625 0.361 RESID 818 (R): 1.292 -0.154 ----- -1.351 -0.086 -0.164 RESID 819 (E): 2.561 -0.151 ----- -0.648 1.274 -0.079 RESID 820 (T): -2.335 0.151 ----- -2.643 0.321 0.237 RESID 821 (A): 4.274 -0.077 ----- 0.668 -1.057 0.180 RESID 822 (D): -1.783 -0.183 ----- 0.322 0.366 -0.373 RESID 823 (T): 0.701 -0.189 ----- 1.490 -0.551 0.747 RESID 824 (D): 2.260 -0.136 ----- 0.676 -1.024 -0.043 RESID 825 (T): 1.454 -0.254 ----- 1.871 -1.300 0.172 RESID 826 (A): -4.001 0.110 ----- 0.107 0.514 -0.686 RESID 827 (D): -0.432 0.075 ----- -0.736 0.223 -0.437 RESID 828 (Q): 2.142 0.102 ----- -0.860 -0.130 0.417 RESID 829 (V): 1.524 -0.167 ----- 1.057 0.041 0.578 RESID 830 (M): -2.290 -0.369 ----- -1.136 -0.316 -0.378 RESID 831 (A): 0.564 0.096 ----- -0.912 0.007 -0.449 RESID 832 (S): -0.937 0.046 ----- -0.207 0.072 0.287 RESID 833 (F): -0.877 0.084 ----- -1.606 0.302 0.094 RESID 834 (K): -1.750 -0.201 ----- -0.327 -0.049 -0.312 RESID 835 (I): 1.224 -0.012 ----- -0.701 -0.441 -0.099 RESID 836 (L): 3.664 -0.402 ----- 0.032 0.708 0.273 RESID 837 (A): -2.593 -0.255 ----- -0.049 1.617 -0.523 RESID 838 (G): -0.789 ----- ----- 0.239 ----- -0.412 RESID 839 (D): 1.900 0.036 ----- -1.073 -0.712 0.996 RESID 840 (K): 1.575 -0.295 ----- 1.055 -1.291 -0.403 RESID 841 (N): -0.484 -0.339 ----- 0.619 0.101 -0.108 RESID 842 (Y): -2.089 -0.002 ----- -1.759 1.391 -0.631 RESID 843 (I): -4.089 0.508 ----- 0.681 0.532 -0.389 RESID 844 (T): -0.271 0.165 ----- 0.487 0.468 0.549 RESID 845 (M): 0.232 -0.160 ----- -0.104 0.817 -0.182 RESID 846 (D): -2.313 -0.068 ----- -0.025 0.353 -0.141 RESID 847 (E): 0.666 -0.129 ----- 0.594 -0.023 0.347 RESID 848 (L): 0.529 -0.358 ----- 0.527 0.966 -0.192 RESID 849 (R): -4.597 -0.177 ----- 0.241 -0.015 0.156 RESID 850 (R): -0.068 0.009 ----- -0.246 1.335 -0.035 RESID 851 (E): -3.580 0.116 ----- -1.141 1.058 -0.081 RESID 852 (L): -0.588 0.085 ----- -0.031 1.018 0.264 RESID 854 (P): ----- -0.267 ----- 3.739 0.127 ----- RESID 855 (D): -3.714 0.083 ----- -0.329 -0.832 0.185 RESID 856 (Q): 2.831 0.306 ----- -0.041 1.502 -0.887 RESID 857 (A): 0.953 -0.192 ----- 0.428 -0.265 0.651 RESID 858 (E): -5.050 0.006 ----- -0.994 -0.942 0.348 RESID 859 (Y): 1.502 -0.120 ----- 0.161 0.878 -1.029 RESID 860 (C): -2.838 0.197 ----- 0.187 0.084 0.142 RESID 861 (I): -0.462 -0.219 ----- -0.005 1.014 0.268 RESID 862 (A): -4.247 0.400 ----- -0.811 0.604 -0.686 RESID 863 (R): 1.333 0.108 ----- 0.278 1.005 0.197 RESID 864 (M): -0.192 0.376 ----- -1.386 3.481 -0.376 RESID 865 (A): 3.212 -1.135 ----- 0.312 -0.910 0.257 RESID 866 (P): ----- -0.003 ----- 0.339 -0.481 ----- RESID 867 (Y): -0.370 -0.504 ----- -0.599 2.275 -0.043 RESID 869 (G): -5.156 ----- ----- 0.385 ----- -2.098 RESID 870 (P): ----- -0.088 ----- 0.313 -0.446 ----- RESID 871 (D): -2.972 -0.357 ----- -0.738 -2.028 0.823 RESID 872 (S): -3.717 -0.746 ----- 0.000 -0.973 -0.156 RESID 873 (V): -0.638 0.130 ----- -0.128 -0.397 -1.336 RESID 874 (P): ----- -0.063 ----- -0.229 -0.024 ----- RESID 875 (G): 4.735 ----- ----- 1.831 ----- 0.669 RESID 876 (A): -3.809 -1.119 ----- 2.372 -0.316 0.135 RESID 877 (L): 2.632 -0.239 ----- 0.374 -1.768 0.235 RESID 878 (D): -3.016 -0.141 ----- -0.608 -1.178 0.438 RESID 879 (Y): 1.425 0.411 ----- -0.130 -0.601 -0.603 RESID 880 (M): 2.254 0.986 ----- -1.617 0.339 0.077 RESID 881 (S): -0.039 0.161 ----- -0.363 1.427 0.081 RESID 882 (F): -1.423 0.145 ----- -0.320 1.533 -0.251 RESID 883 (S): 5.379 0.566 ----- -3.528 2.018 -0.891 RESID 884 (T): -1.366 -0.309 ----- 2.103 -0.421 0.405 RESID 885 (A): 1.963 -0.492 ----- 0.439 -2.084 0.386 RESID 886 (L): 3.209 -1.574 ----- 1.585 -2.942 -0.160 RESID 887 (Y): 4.287 -0.635 ----- 2.213 -0.496 0.158 RESID 888 (G): 3.898 ----- ----- -0.535 ----- -0.116 RESID 889 (E): 2.350 -0.103 ----- 1.073 -0.725 0.350 RESID 890 (S): 0.507 -0.273 ----- 0.699 -1.129 0.110 RESID 891 (D): 2.471 -0.068 ----- -1.024 -0.270 -0.132 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 140 Average Difference: -0.274 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 157 Average Difference: 0.048 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 147 Average Difference: -0.052 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 137 Average Difference: 0.071 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 140 Average Difference: -0.146 +/- 0.580 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 125.627 -3.542 RESID 743 (I): HA 4.356 4.356 4.208 0.148 RESID 743 (I): CA 60.624 60.624 61.857 -1.233 RESID 743 (I): CB 39.023 39.023 38.698 0.325 RESID 743 (I): H 8.122 8.122 8.428 -0.306 RESID 744 (S): N 123.378 123.378 122.597 0.781 RESID 744 (S): HA 4.472 4.472 4.541 -0.069 RESID 744 (S): CA 57.581 57.581 57.536 0.045 RESID 744 (S): CB 65.276 65.276 64.741 0.535 RESID 744 (S): H 8.844 8.844 8.351 0.493 RESID 745 (Q): N 121.612 121.612 122.374 -0.762 RESID 745 (Q): HA 3.978 3.978 4.116 -0.138 RESID 745 (Q): CA 58.887 58.887 58.876 0.011 RESID 745 (Q): CB 28.526 28.526 28.655 -0.129 RESID 745 (Q): H 9.035 9.035 8.978 0.057 RESID 746 (E): N 118.618 118.618 117.891 0.727 RESID 746 (E): HA 4.034 4.034 4.107 -0.073 RESID 746 (E): CA 60.297 60.297 58.889 1.408 RESID 746 (E): CB 28.944 28.944 28.980 -0.036 RESID 746 (E): H 8.718 8.718 7.777 0.941 RESID 747 (Q): N 120.436 120.436 119.655 0.781 RESID 747 (Q): HA 3.824 3.824 3.981 -0.157 RESID 747 (Q): CA 58.504 58.504 58.713 -0.209 RESID 747 (Q): CB 28.955 28.955 28.722 0.233 RESID 747 (Q): H 7.821 7.821 7.326 0.495 RESID 748 (M): N 119.174 119.174 117.623 1.551 RESID 748 (M): HA 4.228 4.228 4.527 -0.299 RESID 748 (M): CA 58.305 58.305 59.252 -0.947 RESID 748 (M): CB 30.922 30.922 32.251 -1.329 RESID 748 (M): H 8.477 8.477 8.256 0.221 RESID 749 (N): N 117.610 117.610 119.577 -1.967 RESID 749 (N): HA 4.505 4.505 4.422 0.083 RESID 749 (N): CA 55.962 55.962 56.788 -0.826 RESID 749 (N): CB 37.905 37.905 38.318 -0.413 RESID 749 (N): H 8.302 8.302 7.961 0.341 RESID 750 (E): N 122.737 122.737 120.286 2.451 RESID 750 (E): HA 4.246 4.246 4.068 0.178 RESID 750 (E): CA 59.525 59.525 58.737 0.788 RESID 750 (E): CB 29.409 29.409 29.022 0.387 RESID 750 (E): H 7.789 7.789 7.761 0.028 RESID 751 (F): N 120.358 120.358 121.486 -1.128 RESID 751 (F): HA 4.978 4.978 4.359 0.619 RESID 751 (F): CA 58.643 58.643 62.111 -3.468 RESID 751 (F): CB 37.478 37.478 38.839 -1.361 RESID 751 (F): H 8.772 8.772 8.223 0.549 RESID 752 (R): N 120.173 120.173 119.270 0.903 RESID 752 (R): HA 4.147 4.147 4.365 -0.218 RESID 752 (R): CA 56.801 56.801 59.761 -2.960 RESID 752 (R): CB 30.362 30.362 30.111 0.251 RESID 752 (R): H 8.990 8.990 8.769 0.221 RESID 753 (A): N 120.965 120.965 122.234 -1.269 RESID 753 (A): HA 4.255 4.255 4.223 0.032 RESID 753 (A): CA 55.425 55.425 55.111 0.314 RESID 753 (A): CB 18.012 18.012 18.093 -0.081 RESID 753 (A): H 8.136 8.136 8.461 -0.325 RESID 754 (S): N 115.350 115.350 115.222 0.128 RESID 754 (S): HA 4.451 4.451 4.326 0.125 RESID 754 (S): CA 63.045 63.045 61.644 1.401 RESID 754 (S): CB 63.111 63.111 63.335 -0.224 RESID 754 (S): H 8.366 8.366 8.434 -0.068 RESID 755 (F): N 121.902 121.902 121.773 0.129 RESID 755 (F): HA 3.986 3.986 4.285 -0.299 RESID 755 (F): CA 62.353 62.353 60.564 1.789 RESID 755 (F): CB 40.165 40.165 39.023 1.142 RESID 755 (F): H 8.498 8.498 8.172 0.326 RESID 756 (N): N 114.071 114.071 118.056 -3.985 RESID 756 (N): HA 4.530 4.530 3.732 0.798 RESID 756 (N): CA 55.804 55.804 55.400 0.404 RESID 756 (N): CB 37.933 37.933 38.512 -0.579 RESID 756 (N): H 8.722 8.722 8.074 0.648 RESID 757 (H): N 119.524 119.524 118.975 0.549 RESID 757 (H): HA 4.122 4.122 4.313 -0.191 RESID 757 (H): CA 59.470 59.470 59.781 -0.311 RESID 757 (H): CB 30.047 30.047 30.255 -0.208 RESID 757 (H): H 8.027 8.027 8.101 -0.074 RESID 758 (F): N 113.439 113.439 117.501 -4.062 RESID 758 (F): HA 4.107 4.107 4.475 -0.368 RESID 758 (F): CA 60.068 60.068 60.050 0.018 RESID 758 (F): CB 39.988 39.988 39.607 0.381 RESID 758 (F): H 7.322 7.322 8.280 -0.958 RESID 759 (D): N 121.632 121.632 119.702 1.930 RESID 759 (D): HA 4.616 4.616 4.776 -0.160 RESID 759 (D): CA 52.608 52.608 52.598 0.010 RESID 759 (D): CB 38.681 38.681 39.003 -0.322 RESID 759 (D): H 7.439 7.439 8.465 -1.026 RESID 760 (R): N 123.429 123.429 122.044 1.385 RESID 760 (R): HA 3.825 3.825 4.215 -0.390 RESID 760 (R): CA 58.631 58.631 57.501 1.130 RESID 760 (R): CB 30.073 30.073 30.171 -0.098 RESID 760 (R): H 7.797 7.797 7.843 -0.046 RESID 761 (D): N 115.027 115.027 118.445 -3.418 RESID 761 (D): HA 4.481 4.481 4.420 0.061 RESID 761 (D): CA 52.478 52.478 52.997 -0.519 RESID 761 (D): CB 39.500 39.500 40.558 -1.058 RESID 761 (D): H 8.470 8.470 7.902 0.568 RESID 762 (H): N 117.442 117.442 114.509 2.933 RESID 762 (H): HA 4.237 4.237 4.429 -0.192 RESID 762 (H): CA 56.493 56.493 55.941 0.552 RESID 762 (H): CB 26.581 26.581 26.857 -0.276 RESID 762 (H): H 7.716 7.716 7.656 0.060 RESID 763 (S): N 117.624 117.624 115.662 1.962 RESID 763 (S): HA 4.441 4.441 4.324 0.117 RESID 763 (S): CA 59.706 59.706 59.574 0.132 RESID 763 (S): CB 65.228 65.228 64.283 0.945 RESID 763 (S): H 9.708 9.708 8.468 1.240 RESID 764 (G): N 117.320 117.320 111.280 6.040 RESID 764 (G): CA 45.759 45.759 45.680 0.079 RESID 764 (G): H 11.185 11.185 9.420 1.765 RESID 765 (T): N 110.392 110.392 110.584 -0.192 RESID 765 (T): HA 5.197 5.197 5.217 -0.020 RESID 765 (T): CA 59.125 59.125 60.174 -1.049 RESID 765 (T): CB 73.022 73.022 72.253 0.769 RESID 765 (T): H 7.972 7.972 7.538 0.434 RESID 766 (L): N 117.658 117.658 119.244 -1.586 RESID 766 (L): HA 4.824 4.824 4.731 0.093 RESID 766 (L): CA 52.752 52.752 53.169 -0.417 RESID 766 (L): CB 45.213 45.213 46.876 -1.663 RESID 766 (L): H 8.589 8.589 8.401 0.188 RESID 767 (G): N 108.644 108.644 107.433 1.211 RESID 767 (G): CA 43.936 43.936 43.775 0.161 RESID 767 (G): H 8.601 8.601 8.573 0.028 RESID 768 (P): HA 4.281 4.281 4.412 -0.131 RESID 768 (P): CA 66.873 66.873 65.357 1.516 RESID 768 (P): CB 32.191 32.191 32.140 0.051 RESID 769 (E): N 115.170 115.170 119.588 -4.418 RESID 769 (E): HA 3.932 3.932 3.897 0.035 RESID 769 (E): CA 59.773 59.773 59.330 0.443 RESID 769 (E): CB 28.828 28.828 29.110 -0.282 RESID 769 (E): H 8.649 8.649 8.781 -0.132 RESID 770 (E): N 121.294 121.294 121.006 0.288 RESID 770 (E): HA 4.113 4.113 4.206 -0.093 RESID 770 (E): CA 59.618 59.618 59.390 0.228 RESID 770 (E): CB 30.303 30.303 29.168 1.135 RESID 770 (E): H 7.846 7.846 8.148 -0.302 RESID 771 (F): N 119.292 119.292 118.517 0.775 RESID 771 (F): HA 4.242 4.242 4.122 0.120 RESID 771 (F): CA 59.104 59.104 59.927 -0.823 RESID 771 (F): CB 38.726 38.726 38.845 -0.119 RESID 771 (F): H 8.876 8.876 8.479 0.397 RESID 772 (K): N 120.139 120.139 120.513 -0.374 RESID 772 (K): HA 3.176 3.176 3.966 -0.790 RESID 772 (K): CA 60.485 60.485 59.444 1.041 RESID 772 (K): CB 31.684 31.684 32.277 -0.593 RESID 772 (K): H 8.404 8.404 7.602 0.802 RESID 773 (A): N 118.856 118.856 121.778 -2.922 RESID 773 (A): HA 3.792 3.792 4.146 -0.354 RESID 773 (A): CA 54.967 54.967 54.362 0.605 RESID 773 (A): CB 17.946 17.946 18.346 -0.401 RESID 773 (A): H 7.180 7.180 8.121 -0.941 RESID 774 (C): N 121.600 121.600 117.819 3.781 RESID 774 (C): HA 3.186 3.186 2.891 0.295 RESID 774 (C): CA 61.579 61.579 61.032 0.547 RESID 774 (C): CB 26.030 26.030 26.228 -0.198 RESID 774 (C): H 7.731 7.731 7.543 0.188 RESID 775 (L): N 120.029 120.029 119.173 0.856 RESID 775 (L): HA 3.839 3.839 3.606 0.233 RESID 775 (L): CA 58.349 58.349 57.306 1.043 RESID 775 (L): CB 40.528 40.528 41.043 -0.515 RESID 775 (L): H 8.353 8.353 7.067 1.286 RESID 776 (I): N 121.900 121.900 118.581 3.319 RESID 776 (I): HA 4.229 4.229 4.155 0.074 RESID 776 (I): CA 65.523 65.523 64.461 1.062 RESID 776 (I): CB 38.261 38.261 37.629 0.632 RESID 776 (I): H 8.405 8.405 7.332 1.073 RESID 777 (S): N 119.490 119.490 116.387 3.103 RESID 777 (S): HA 4.435 4.435 4.300 0.135 RESID 777 (S): CA 61.843 61.843 61.245 0.598 RESID 777 (S): CB 62.953 62.953 62.962 -0.009 RESID 777 (S): H 8.144 8.144 7.848 0.296 RESID 778 (L): N 122.142 122.142 119.732 2.410 RESID 778 (L): HA 4.642 4.642 4.594 0.048 RESID 778 (L): CA 55.077 55.077 55.014 0.063 RESID 778 (L): CB 42.620 42.620 42.718 -0.098 RESID 778 (L): H 7.644 7.644 7.858 -0.214 RESID 779 (G): N 106.613 106.613 106.499 0.114 RESID 779 (G): CA 45.150 45.150 44.628 0.522 RESID 779 (G): H 7.982 7.982 7.628 0.354 RESID 780 (Y): N 121.620 121.620 119.232 2.388 RESID 780 (Y): HA 4.165 4.165 4.590 -0.425 RESID 780 (Y): CA 59.373 59.373 56.383 2.990 RESID 780 (Y): CB 38.394 38.394 39.668 -1.274 RESID 780 (Y): H 8.174 8.174 7.735 0.439 RESID 781 (D): N 124.225 124.225 126.550 -2.325 RESID 781 (D): HA 4.689 4.689 4.778 -0.089 RESID 781 (D): CA 53.565 53.565 54.670 -1.105 RESID 781 (D): CB 40.115 40.115 39.338 0.777 RESID 781 (D): H 8.650 8.650 8.940 -0.290 RESID 782 (I): N 123.492 123.492 120.892 2.600 RESID 782 (I): HA 4.249 4.249 4.250 -0.001 RESID 782 (I): CA 59.490 59.490 60.628 -1.138 RESID 782 (I): CB 38.425 38.425 37.521 0.904 RESID 782 (I): H 7.300 7.300 7.902 -0.602 RESID 783 (G): N 113.404 113.404 113.294 0.110 RESID 783 (G): CA 44.630 44.630 44.818 -0.188 RESID 783 (G): H 8.345 8.345 8.463 -0.118 RESID 784 (N): N 119.115 119.115 115.996 3.119 RESID 784 (N): HA 4.928 4.928 4.238 0.690 RESID 784 (N): CA 52.055 52.055 53.768 -1.713 RESID 784 (N): CB 37.467 37.467 37.826 -0.359 RESID 784 (N): H 8.476 8.476 8.464 0.012 RESID 785 (D): N 119.675 119.675 119.739 -0.064 RESID 785 (D): HA 4.820 4.820 4.719 0.101 RESID 785 (D): CA 52.365 52.365 53.051 -0.686 RESID 785 (D): CB 39.736 39.736 40.888 -1.152 RESID 785 (D): H 8.081 8.081 7.797 0.284 RESID 786 (P): HA 4.306 4.306 4.245 0.062 RESID 786 (P): CA 66.213 66.213 65.313 0.900 RESID 786 (P): CB 31.980 31.980 32.081 -0.101 RESID 787 (Q): N 118.154 118.154 118.735 -0.581 RESID 787 (Q): HA 4.178 4.178 4.303 -0.125 RESID 787 (Q): CA 59.433 59.433 58.222 1.211 RESID 787 (Q): CB 27.668 27.668 27.468 0.200 RESID 787 (Q): H 8.413 8.413 8.708 -0.295 RESID 788 (G): N 113.343 113.343 109.526 3.817 RESID 788 (G): CA 47.451 47.451 46.877 0.574 RESID 788 (G): H 8.644 8.644 8.407 0.237 RESID 789 (E): N 121.232 121.232 121.986 -0.754 RESID 789 (E): HA 4.161 4.161 4.079 0.082 RESID 789 (E): CA 59.433 59.433 59.790 -0.357 RESID 789 (E): CB 29.641 29.641 29.476 0.166 RESID 789 (E): H 8.539 8.539 8.697 -0.158 RESID 790 (A): N 122.805 122.805 121.205 1.600 RESID 790 (A): HA 4.273 4.273 4.138 0.135 RESID 790 (A): CA 54.948 54.948 55.152 -0.204 RESID 790 (A): CB 17.901 17.901 18.438 -0.537 RESID 790 (A): H 8.035 8.035 7.593 0.442 RESID 791 (E): N 122.504 122.504 117.091 5.413 RESID 791 (E): HA 4.749 4.749 4.180 0.569 RESID 791 (E): CA 58.467 58.467 57.561 0.906 RESID 791 (E): CB 28.579 28.579 29.731 -1.152 RESID 791 (E): H 8.309 8.309 7.758 0.551 RESID 792 (F): N 119.966 119.966 122.194 -2.228 RESID 792 (F): HA 4.198 4.198 4.271 -0.073 RESID 792 (F): CA 61.619 61.619 60.553 1.065 RESID 792 (F): CB 38.465 38.465 39.234 -0.769 RESID 792 (F): H 8.835 8.835 8.419 0.416 RESID 793 (A): N 119.978 119.978 122.181 -2.203 RESID 793 (A): HA 3.906 3.906 3.611 0.295 RESID 793 (A): CA 55.020 55.020 55.218 -0.198 RESID 793 (A): CB 17.636 17.636 18.073 -0.437 RESID 793 (A): H 8.147 8.147 8.521 -0.374 RESID 794 (R): N 121.286 121.286 116.221 5.065 RESID 794 (R): HA 3.937 3.937 4.108 -0.171 RESID 794 (R): CA 59.636 59.636 58.282 1.354 RESID 794 (R): CB 30.257 30.257 29.833 0.424 RESID 794 (R): H 7.953 7.953 7.547 0.406 RESID 795 (I): N 121.594 121.594 120.581 1.013 RESID 795 (I): HA 3.311 3.311 3.520 -0.209 RESID 795 (I): CA 66.176 66.176 64.555 1.622 RESID 795 (I): CB 38.334 38.334 38.051 0.283 RESID 795 (I): H 8.091 8.091 7.102 0.989 RESID 796 (M): N 118.593 118.593 117.361 1.232 RESID 796 (M): HA 4.266 4.266 4.012 0.254 RESID 796 (M): CA 56.204 56.204 59.055 -2.851 RESID 796 (M): CB 29.453 29.453 31.690 -2.237 RESID 796 (M): H 8.543 8.543 8.193 0.350 RESID 797 (S): N 114.792 114.792 114.169 0.623 RESID 797 (S): HA 4.131 4.131 4.272 -0.141 RESID 797 (S): CA 61.233 61.233 61.219 0.014 RESID 797 (S): CB 63.017 63.017 63.023 -0.006 RESID 797 (S): H 7.740 7.740 7.548 0.192 RESID 798 (I): N 121.041 121.041 119.535 1.506 RESID 798 (I): HA 3.869 3.869 4.040 -0.171 RESID 798 (I): CA 63.939 63.939 63.685 0.254 RESID 798 (I): CB 38.891 38.891 39.128 -0.237 RESID 798 (I): H 7.352 7.352 7.583 -0.231 RESID 799 (V): N 110.418 110.418 111.732 -1.314 RESID 799 (V): HA 4.211 4.211 3.995 0.216 RESID 799 (V): CA 63.184 63.184 63.776 -0.592 RESID 799 (V): CB 32.410 32.410 32.534 -0.124 RESID 799 (V): H 7.806 7.806 7.757 0.049 RESID 800 (D): N 119.703 119.703 118.893 0.810 RESID 800 (D): HA 5.257 5.257 5.011 0.246 RESID 800 (D): CA 51.735 51.735 51.547 0.188 RESID 800 (D): CB 41.334 41.334 41.679 -0.345 RESID 800 (D): H 8.124 8.124 7.570 0.554 RESID 801 (P): HA 4.360 4.360 4.523 -0.163 RESID 801 (P): CA 65.035 65.035 63.800 1.235 RESID 801 (P): CB 31.897 31.897 32.165 -0.268 RESID 802 (N): N 115.156 115.156 116.576 -1.420 RESID 802 (N): HA 4.779 4.779 4.670 0.109 RESID 802 (N): CA 53.228 53.228 53.066 0.162 RESID 802 (N): CB 38.214 38.214 38.626 -0.412 RESID 802 (N): H 8.967 8.967 7.938 1.029 RESID 803 (R): N 117.568 117.568 115.939 1.629 RESID 803 (R): HA 3.849 3.849 4.147 -0.298 RESID 803 (R): CA 56.976 56.976 56.487 0.489 RESID 803 (R): CB 26.440 26.440 26.866 -0.426 RESID 803 (R): H 8.013 8.013 7.856 0.157 RESID 804 (L): N 122.899 122.899 119.950 2.949 RESID 804 (L): HA 4.212 4.212 4.190 0.022 RESID 804 (L): CA 56.161 56.161 55.928 0.233 RESID 804 (L): CB 42.888 42.888 42.239 0.649 RESID 804 (L): H 10.338 10.338 8.842 1.496 RESID 805 (G): N 110.909 110.909 106.747 4.162 RESID 805 (G): CA 45.281 45.281 45.358 -0.077 RESID 805 (G): H 10.955 10.955 9.009 1.946 RESID 806 (V): N 111.683 111.683 112.734 -1.051 RESID 806 (V): HA 4.583 4.583 5.200 -0.617 RESID 806 (V): CA 59.415 59.415 59.297 0.118 RESID 806 (V): CB 36.303 36.303 35.300 1.002 RESID 806 (V): H 6.806 6.806 7.390 -0.584 RESID 807 (V): N 123.649 123.649 120.029 3.620 RESID 807 (V): HA 4.186 4.186 4.481 -0.295 RESID 807 (V): CA 61.680 61.680 60.373 1.307 RESID 807 (V): CB 32.903 32.903 35.010 -2.107 RESID 807 (V): H 9.156 9.156 8.857 0.299 RESID 808 (T): N 116.404 116.404 117.909 -1.505 RESID 808 (T): HA 4.782 4.782 4.834 -0.052 RESID 808 (T): CA 62.526 62.526 59.077 3.449 RESID 808 (T): CB 69.707 69.707 71.162 -1.456 RESID 808 (T): H 7.948 7.948 8.132 -0.184 RESID 809 (F): N 121.514 121.514 123.325 -1.811 RESID 809 (F): HA 3.502 3.502 4.458 -0.956 RESID 809 (F): CA 61.778 61.778 62.338 -0.560 RESID 809 (F): CB 38.435 38.435 38.923 -0.488 RESID 809 (F): H 8.528 8.528 8.409 0.119 RESID 810 (Q): N 116.869 116.869 118.326 -1.457 RESID 810 (Q): HA 3.621 3.621 3.690 -0.069 RESID 810 (Q): CA 58.548 58.548 58.002 0.547 RESID 810 (Q): CB 28.397 28.397 27.942 0.455 RESID 810 (Q): H 8.638 8.638 8.300 0.338 RESID 811 (A): N 121.318 121.318 122.620 -1.302 RESID 811 (A): HA 4.148 4.148 3.986 0.162 RESID 811 (A): CA 55.089 55.089 54.548 0.541 RESID 811 (A): CB 19.240 19.240 18.601 0.639 RESID 811 (A): H 7.795 7.795 7.497 0.298 RESID 812 (F): N 119.498 119.498 116.325 3.173 RESID 812 (F): HA 4.177 4.177 3.813 0.364 RESID 812 (F): CA 60.497 60.497 59.249 1.248 RESID 812 (F): CB 39.026 39.026 38.667 0.359 RESID 812 (F): H 8.093 8.093 7.628 0.465 RESID 813 (I): N 119.554 119.554 117.960 1.594 RESID 813 (I): HA 3.145 3.145 2.619 0.526 RESID 813 (I): CA 62.176 62.176 62.853 -0.677 RESID 813 (I): CB 35.790 35.790 35.639 0.151 RESID 813 (I): H 8.316 8.316 6.537 1.779 RESID 814 (D): N 123.772 123.772 120.373 3.399 RESID 814 (D): HA 4.240 4.240 4.225 0.015 RESID 814 (D): CA 57.903 57.903 57.092 0.811 RESID 814 (D): CB 40.242 40.242 40.586 -0.344 RESID 814 (D): H 8.434 8.434 7.388 1.046 RESID 815 (F): N 121.079 121.079 117.002 4.077 RESID 815 (F): HA 4.173 4.173 4.600 -0.427 RESID 815 (F): CA 61.125 61.125 58.903 2.222 RESID 815 (F): CB 39.292 39.292 38.104 1.188 RESID 815 (F): H 7.904 7.904 7.069 0.835 RESID 816 (M): N 117.231 117.231 121.592 -4.361 RESID 816 (M): HA 3.864 3.864 4.298 -0.434 RESID 816 (M): CA 55.934 55.934 57.353 -1.419 RESID 816 (M): CB 30.451 30.451 31.251 -0.800 RESID 816 (M): H 8.270 8.270 7.463 0.807 RESID 817 (S): N 114.308 114.308 114.667 -0.359 RESID 817 (S): HA 4.209 4.209 4.091 0.118 RESID 817 (S): CA 60.410 60.410 60.566 -0.156 RESID 817 (S): CB 63.328 63.328 62.895 0.433 RESID 817 (S): H 8.100 8.100 7.867 0.233 RESID 818 (R): N 121.459 121.459 118.918 2.541 RESID 818 (R): HA 4.164 4.164 4.275 -0.111 RESID 818 (R): CA 57.468 57.468 58.371 -0.903 RESID 818 (R): CB 30.385 30.385 30.419 -0.034 RESID 818 (R): H 7.329 7.329 7.746 -0.417 RESID 819 (E): N 119.944 119.944 120.360 -0.416 RESID 819 (E): HA 4.164 4.164 4.286 -0.122 RESID 819 (E): CA 57.468 57.468 58.796 -1.328 RESID 819 (E): CB 30.526 30.526 29.935 0.591 RESID 819 (E): H 8.059 8.059 8.182 -0.123 RESID 820 (T): N 112.658 112.658 113.009 -0.351 RESID 820 (T): HA 4.309 4.309 4.475 -0.166 RESID 820 (T): CA 62.191 62.191 61.115 1.076 RESID 820 (T): CB 69.877 69.877 68.599 1.278 RESID 820 (T): H 7.789 7.789 7.784 0.005 RESID 821 (A): N 126.145 126.145 123.330 2.815 RESID 821 (A): HA 4.332 4.332 4.136 0.196 RESID 821 (A): CA 52.816 52.816 53.334 -0.518 RESID 821 (A): CB 19.459 19.459 19.268 0.191 RESID 821 (A): H 8.003 8.003 7.163 0.840 RESID 822 (D): N 120.003 120.003 120.390 -0.387 RESID 822 (D): HA 4.642 4.642 4.497 0.145 RESID 822 (D): CA 54.439 54.439 55.290 -0.851 RESID 822 (D): CB 40.866 40.866 41.060 -0.194 RESID 822 (D): H 8.330 8.330 8.236 0.094 RESID 823 (T): N 114.181 114.181 115.816 -1.635 RESID 823 (T): HA 4.304 4.304 4.281 0.023 RESID 823 (T): CA 62.284 62.284 62.749 -0.465 RESID 823 (T): CB 69.738 69.738 69.548 0.190 RESID 823 (T): H 8.093 8.093 8.236 -0.143 RESID 824 (D): N 123.285 123.285 124.869 -1.584 RESID 824 (D): HA 4.651 4.651 4.573 0.078 RESID 824 (D): CA 54.595 54.595 54.640 -0.045 RESID 824 (D): CB 41.145 41.145 41.790 -0.645 RESID 824 (D): H 8.426 8.426 8.379 0.047 RESID 825 (T): N 114.970 114.970 120.283 -5.313 RESID 825 (T): HA 4.313 4.313 4.138 0.175 RESID 825 (T): CA 62.329 62.329 64.718 -2.389 RESID 825 (T): CB 69.541 69.541 68.984 0.557 RESID 825 (T): H 8.157 8.157 8.530 -0.373 RESID 826 (A): N 124.991 124.991 122.660 2.331 RESID 826 (A): HA 4.201 4.201 4.235 -0.034 RESID 826 (A): CA 54.473 54.473 54.971 -0.498 RESID 826 (A): CB 18.696 18.696 18.463 0.233 RESID 826 (A): H 8.374 8.374 8.702 -0.328 RESID 827 (D): N 117.795 117.795 118.702 -0.907 RESID 827 (D): HA 4.462 4.462 4.352 0.110 RESID 827 (D): CA 56.151 56.151 57.036 -0.885 RESID 827 (D): CB 40.929 40.929 40.864 0.065 RESID 827 (D): H 8.255 8.255 8.030 0.225 RESID 828 (Q): N 120.646 120.646 118.956 1.690 RESID 828 (Q): HA 4.121 4.121 4.009 0.112 RESID 828 (Q): CA 57.950 57.950 58.811 -0.861 RESID 828 (Q): CB 28.586 28.586 28.756 -0.170 RESID 828 (Q): H 8.086 8.086 7.583 0.503 RESID 829 (V): N 120.933 120.933 119.724 1.209 RESID 829 (V): HA 3.551 3.551 3.648 -0.097 RESID 829 (V): CA 65.321 65.321 64.899 0.422 RESID 829 (V): CB 31.750 31.750 31.580 0.170 RESID 829 (V): H 8.048 8.048 7.341 0.707 RESID 830 (M): N 119.386 119.386 120.732 -1.346 RESID 830 (M): HA 4.030 4.030 4.500 -0.470 RESID 830 (M): CA 58.013 58.013 58.314 -0.301 RESID 830 (M): CB 32.110 32.110 32.293 -0.183 RESID 830 (M): H 8.088 8.088 8.230 -0.142 RESID 831 (A): N 121.027 121.027 120.642 0.385 RESID 831 (A): HA 4.075 4.075 4.029 0.046 RESID 831 (A): CA 54.619 54.619 55.205 -0.586 RESID 831 (A): CB 18.126 18.126 17.971 0.155 RESID 831 (A): H 7.829 7.829 8.392 -0.563 RESID 832 (S): N 114.314 114.314 114.735 -0.421 RESID 832 (S): HA 4.181 4.181 4.101 0.080 RESID 832 (S): CA 61.039 61.039 61.610 -0.571 RESID 832 (S): CB 62.671 62.671 62.826 -0.155 RESID 832 (S): H 7.711 7.711 7.537 0.174 RESID 833 (F): N 121.898 121.898 119.662 2.236 RESID 833 (F): HA 4.230 4.230 4.111 0.119 RESID 833 (F): CA 58.434 58.434 60.218 -1.784 RESID 833 (F): CB 38.249 38.249 38.000 0.249 RESID 833 (F): H 7.717 7.717 7.514 0.203 RESID 834 (K): N 118.752 118.752 119.644 -0.892 RESID 834 (K): HA 3.622 3.622 3.974 -0.352 RESID 834 (K): CA 59.425 59.425 59.135 0.291 RESID 834 (K): CB 32.184 32.184 32.149 0.035 RESID 834 (K): H 7.844 7.844 7.684 0.160 RESID 835 (I): N 118.528 118.528 117.779 0.749 RESID 835 (I): HA 3.770 3.770 3.846 -0.076 RESID 835 (I): CA 63.719 63.719 64.307 -0.588 RESID 835 (I): CB 37.906 37.906 38.473 -0.567 RESID 835 (I): H 7.311 7.311 7.352 -0.041 RESID 836 (L): N 121.176 121.176 118.787 2.389 RESID 836 (L): HA 3.990 3.990 4.241 -0.251 RESID 836 (L): CA 57.166 57.166 57.095 0.071 RESID 836 (L): CB 42.496 42.496 41.863 0.633 RESID 836 (L): H 7.617 7.617 7.378 0.239 RESID 837 (A): N 119.189 119.189 119.797 -0.608 RESID 837 (A): HA 3.924 3.924 4.092 -0.168 RESID 837 (A): CA 53.417 53.417 53.531 -0.114 RESID 837 (A): CB 19.392 19.392 18.962 0.430 RESID 837 (A): H 8.092 8.092 8.118 -0.026 RESID 838 (G): N 106.965 106.965 107.932 -0.967 RESID 838 (G): CA 47.029 47.029 47.197 -0.168 RESID 838 (G): H 7.667 7.667 7.555 0.112 RESID 839 (D): N 122.392 122.392 125.458 -3.066 RESID 839 (D): HA 4.517 4.517 4.700 -0.183 RESID 839 (D): CA 54.581 54.581 53.798 0.783 RESID 839 (D): CB 40.584 40.584 40.749 -0.165 RESID 839 (D): H 8.703 8.703 8.301 0.402 RESID 840 (K): N 117.603 117.603 120.069 -2.466 RESID 840 (K): HA 4.332 4.332 4.535 -0.203 RESID 840 (K): CA 55.967 55.967 55.652 0.315 RESID 840 (K): CB 33.751 33.751 33.807 -0.056 RESID 840 (K): H 7.592 7.592 7.713 -0.121 RESID 841 (N): N 116.654 116.654 117.903 -1.249 RESID 841 (N): HA 4.642 4.642 4.756 -0.114 RESID 841 (N): CA 53.696 53.696 53.350 0.346 RESID 841 (N): CB 39.256 39.256 39.088 0.168 RESID 841 (N): H 8.689 8.689 9.012 -0.323 RESID 842 (Y): N 112.231 112.231 113.755 -1.524 RESID 842 (Y): HA 5.013 5.013 4.828 0.185 RESID 842 (Y): CA 55.133 55.133 56.782 -1.649 RESID 842 (Y): CB 40.628 40.628 39.944 0.684 RESID 842 (Y): H 6.638 6.638 7.236 -0.598 RESID 843 (I): N 115.455 115.455 117.837 -2.382 RESID 843 (I): HA 4.800 4.800 4.156 0.644 RESID 843 (I): CA 59.462 59.462 59.116 0.346 RESID 843 (I): CB 43.469 43.469 42.608 0.861 RESID 843 (I): H 8.626 8.626 8.926 -0.300 RESID 844 (T): N 117.140 117.140 116.646 0.494 RESID 844 (T): HA 5.393 5.393 5.134 0.259 RESID 844 (T): CA 60.380 60.380 60.137 0.243 RESID 844 (T): CB 71.475 71.475 70.963 0.512 RESID 844 (T): H 9.329 9.329 7.932 1.397 RESID 845 (M): N 119.879 119.879 119.398 0.481 RESID 845 (M): HA 3.852 3.852 4.007 -0.155 RESID 845 (M): CA 60.389 60.389 60.584 -0.195 RESID 845 (M): CB 33.110 33.110 32.306 0.804 RESID 845 (M): H 8.555 8.555 8.774 -0.219 RESID 846 (D): N 116.360 116.360 118.751 -2.391 RESID 846 (D): HA 4.310 4.310 4.353 -0.043 RESID 846 (D): CA 57.489 57.489 57.503 -0.014 RESID 846 (D): CB 40.672 40.672 40.246 0.426 RESID 846 (D): H 8.375 8.375 8.502 -0.127 RESID 847 (E): N 120.575 120.575 119.215 1.360 RESID 847 (E): HA 3.886 3.886 4.115 -0.229 RESID 847 (E): CA 59.754 59.754 58.939 0.815 RESID 847 (E): CB 29.757 29.757 29.713 0.044 RESID 847 (E): H 7.852 7.852 7.774 0.078 RESID 848 (L): N 118.753 118.753 118.031 0.722 RESID 848 (L): HA 3.860 3.860 4.279 -0.419 RESID 848 (L): CA 58.683 58.683 57.947 0.736 RESID 848 (L): CB 42.524 42.524 41.587 0.937 RESID 848 (L): H 7.834 7.834 7.997 -0.163 RESID 849 (R): N 113.976 113.976 118.749 -4.773 RESID 849 (R): HA 3.960 3.960 4.305 -0.345 RESID 849 (R): CA 58.596 58.596 58.238 0.358 RESID 849 (R): CB 30.145 30.145 30.233 -0.088 RESID 849 (R): H 8.055 8.055 8.378 -0.323 RESID 850 (R): N 118.184 118.184 118.241 -0.057 RESID 850 (R): HA 4.231 4.231 4.211 0.020 RESID 850 (R): CA 58.379 58.379 58.529 -0.150 RESID 850 (R): CB 31.113 31.113 29.790 1.323 RESID 850 (R): H 7.739 7.739 7.623 0.116 RESID 851 (E): N 115.550 115.550 118.501 -2.951 RESID 851 (E): HA 4.380 4.380 4.328 0.052 RESID 851 (E): CA 56.994 56.994 57.709 -0.715 RESID 851 (E): CB 31.685 31.685 31.139 0.546 RESID 851 (E): H 7.591 7.591 7.617 -0.026 RESID 852 (L): N 119.170 119.170 120.374 -1.204 RESID 852 (L): HA 4.926 4.926 4.849 0.077 RESID 852 (L): CA 52.291 52.291 52.308 -0.017 RESID 852 (L): CB 42.638 42.638 41.452 1.186 RESID 852 (L): H 7.891 7.891 7.677 0.214 RESID 854 (P): HA 4.305 4.305 4.468 -0.163 RESID 854 (P): CA 66.402 66.402 62.607 3.795 RESID 854 (P): CB 32.324 32.324 32.114 0.210 RESID 855 (D): N 114.853 114.853 118.207 -3.354 RESID 855 (D): HA 4.379 4.379 4.325 0.054 RESID 855 (D): CA 57.058 57.058 57.435 -0.377 RESID 855 (D): CB 39.239 39.239 39.977 -0.738 RESID 855 (D): H 8.796 8.796 8.608 0.188 RESID 856 (Q): N 121.513 121.513 118.835 2.678 RESID 856 (Q): HA 4.240 4.240 3.948 0.292 RESID 856 (Q): CA 58.384 58.384 58.538 -0.154 RESID 856 (Q): CB 29.343 29.343 27.826 1.517 RESID 856 (Q): H 7.471 7.471 8.393 -0.922 RESID 857 (A): N 122.821 122.821 121.711 1.110 RESID 857 (A): HA 3.830 3.830 4.044 -0.214 RESID 857 (A): CA 56.405 56.405 55.294 1.111 RESID 857 (A): CB 17.984 17.984 18.095 -0.111 RESID 857 (A): H 8.889 8.889 8.104 0.785 RESID 858 (E): N 114.091 114.091 119.143 -5.052 RESID 858 (E): HA 4.056 4.056 4.015 0.041 RESID 858 (E): CA 58.781 58.781 59.587 -0.805 RESID 858 (E): CB 28.667 28.667 29.732 -1.065 RESID 858 (E): H 8.143 8.143 8.185 -0.042 RESID 859 (Y): N 120.670 120.670 118.994 1.676 RESID 859 (Y): HA 4.127 4.127 4.267 -0.140 RESID 859 (Y): CA 61.148 61.148 61.081 0.067 RESID 859 (Y): CB 38.738 38.738 37.974 0.764 RESID 859 (Y): H 7.708 7.708 8.761 -1.053 RESID 860 (C): N 115.848 115.848 118.838 -2.990 RESID 860 (C): HA 4.188 4.188 4.035 0.153 RESID 860 (C): CA 64.438 64.438 63.974 0.464 RESID 860 (C): CB 27.465 27.465 27.441 0.024 RESID 860 (C): H 8.119 8.119 7.941 0.178 RESID 861 (I): N 120.124 120.124 120.773 -0.649 RESID 861 (I): HA 3.364 3.364 3.554 -0.190 RESID 861 (I): CA 65.732 65.732 65.639 0.092 RESID 861 (I): CB 38.722 38.722 37.741 0.981 RESID 861 (I): H 8.451 8.451 8.351 0.100 RESID 862 (A): N 116.691 116.691 119.574 -2.883 RESID 862 (A): HA 4.250 4.250 4.082 0.168 RESID 862 (A): CA 53.428 53.428 53.947 -0.518 RESID 862 (A): CB 19.075 19.075 18.438 0.637 RESID 862 (A): H 7.304 7.304 8.005 -0.701 RESID 863 (R): N 117.259 117.259 116.149 1.110 RESID 863 (R): HA 4.292 4.292 4.213 0.079 RESID 863 (R): CA 56.439 56.439 55.538 0.901 RESID 863 (R): CB 31.458 31.458 31.437 0.021 RESID 863 (R): H 7.357 7.357 7.393 -0.036 RESID 864 (M): N 117.570 117.570 119.183 -1.613 RESID 864 (M): HA 4.598 4.598 4.121 0.477 RESID 864 (M): CA 55.180 55.180 56.427 -1.247 RESID 864 (M): CB 37.428 37.428 33.953 3.475 RESID 864 (M): H 7.147 7.147 7.845 -0.698 RESID 865 (A): N 124.616 124.616 125.480 -0.864 RESID 865 (A): HA 3.933 3.933 4.870 -0.937 RESID 865 (A): CA 49.280 49.280 49.642 -0.362 RESID 865 (A): CB 18.649 18.649 18.468 0.180 RESID 865 (A): H 8.548 8.548 8.476 0.072 RESID 866 (P): HA 4.519 4.519 4.521 -0.002 RESID 866 (P): CA 62.821 62.821 62.524 0.297 RESID 866 (P): CB 31.991 31.991 32.447 -0.456 RESID 867 (Y): N 122.454 122.454 122.755 -0.301 RESID 867 (Y): HA 4.155 4.155 4.687 -0.532 RESID 867 (Y): CA 56.951 56.951 57.824 -0.873 RESID 867 (Y): CB 43.347 43.347 40.963 2.384 RESID 867 (Y): H 8.127 8.127 8.123 0.004 RESID 869 (G): N 105.881 105.881 110.133 -4.252 RESID 869 (G): CA 45.090 45.090 42.368 2.722 RESID 869 (G): H 5.440 5.440 6.717 -1.277 RESID 870 (P): HA 4.361 4.361 4.382 -0.021 RESID 870 (P): CA 64.841 64.841 64.471 0.370 RESID 870 (P): CB 31.630 31.630 32.064 -0.434 RESID 871 (D): N 116.217 116.217 119.580 -3.363 RESID 871 (D): HA 4.636 4.636 4.831 -0.195 RESID 871 (D): CA 52.950 52.950 53.654 -0.704 RESID 871 (D): CB 39.150 39.150 40.653 -1.503 RESID 871 (D): H 9.263 9.263 7.967 1.296 RESID 872 (S): N 112.352 112.352 115.234 -2.882 RESID 872 (S): HA 3.530 3.530 4.407 -0.877 RESID 872 (S): CA 59.184 59.184 58.681 0.503 RESID 872 (S): CB 63.286 63.286 64.556 -1.270 RESID 872 (S): H 7.487 7.487 7.664 -0.177 RESID 873 (V): N 113.588 113.588 115.097 -1.509 RESID 873 (V): HA 4.753 4.753 4.647 0.106 RESID 873 (V): CA 58.068 58.068 58.061 0.007 RESID 873 (V): CB 32.917 32.917 33.243 -0.326 RESID 873 (V): H 6.411 6.411 7.674 -1.263 RESID 874 (P): HA 4.330 4.330 4.305 0.025 RESID 874 (P): CA 64.310 64.310 65.126 -0.816 RESID 874 (P): CB 31.623 31.623 31.666 -0.043 RESID 875 (G): N 112.109 112.109 105.768 6.341 RESID 875 (G): CA 45.492 45.492 43.788 1.704 RESID 875 (G): H 8.798 8.798 8.172 0.626 RESID 876 (A): N 120.267 120.267 124.158 -3.891 RESID 876 (A): HA 4.137 4.137 5.275 -1.138 RESID 876 (A): CA 53.263 53.263 50.940 2.324 RESID 876 (A): CB 20.554 20.554 20.942 -0.388 RESID 876 (A): H 7.762 7.762 7.726 0.036 RESID 877 (L): N 125.696 125.696 122.761 2.935 RESID 877 (L): HA 4.804 4.804 5.036 -0.232 RESID 877 (L): CA 54.292 54.292 53.930 0.362 RESID 877 (L): CB 44.841 44.841 46.538 -1.697 RESID 877 (L): H 9.598 9.598 9.317 0.281 RESID 878 (D): N 119.836 119.836 122.929 -3.093 RESID 878 (D): HA 4.919 4.919 5.064 -0.145 RESID 878 (D): CA 52.130 52.130 52.912 -0.782 RESID 878 (D): CB 40.798 40.798 41.939 -1.141 RESID 878 (D): H 9.028 9.028 8.667 0.361 RESID 879 (Y): N 126.600 126.600 124.686 1.914 RESID 879 (Y): HA 4.618 4.618 4.197 0.421 RESID 879 (Y): CA 59.557 59.557 60.089 -0.532 RESID 879 (Y): CB 37.524 37.524 38.251 -0.727 RESID 879 (Y): H 7.454 7.454 8.012 -0.558 RESID 880 (M): N 119.910 119.910 118.184 1.726 RESID 880 (M): HA 4.619 4.619 3.678 0.941 RESID 880 (M): CA 56.205 56.205 58.042 -1.837 RESID 880 (M): CB 32.338 32.338 32.219 0.119 RESID 880 (M): H 7.620 7.620 7.435 0.185 RESID 881 (S): N 114.353 114.353 114.041 0.312 RESID 881 (S): HA 4.501 4.501 4.377 0.124 RESID 881 (S): CA 58.957 58.957 59.772 -0.814 RESID 881 (S): CB 64.284 64.284 62.795 1.489 RESID 881 (S): H 7.721 7.721 8.066 -0.345 RESID 882 (F): N 122.746 122.746 124.333 -1.587 RESID 882 (F): HA 4.749 4.749 4.682 0.067 RESID 882 (F): CA 59.451 59.451 60.084 -0.633 RESID 882 (F): CB 40.296 40.296 38.669 1.627 RESID 882 (F): H 7.386 7.386 7.865 -0.479 RESID 883 (S): N 120.214 120.214 114.520 5.694 RESID 883 (S): HA 4.338 4.338 3.910 0.428 RESID 883 (S): CA 57.455 57.455 60.937 -3.482 RESID 883 (S): CB 64.684 64.684 62.859 1.825 RESID 883 (S): H 7.464 7.464 8.381 -0.917 RESID 884 (T): N 110.671 110.671 109.704 0.967 RESID 884 (T): HA 4.008 4.008 4.413 -0.405 RESID 884 (T): CA 63.367 63.367 61.631 1.736 RESID 884 (T): CB 69.088 69.088 70.152 -1.064 RESID 884 (T): H 7.993 7.993 7.862 0.131 RESID 885 (A): N 125.453 125.453 124.286 1.167 RESID 885 (A): HA 4.270 4.270 4.639 -0.369 RESID 885 (A): CA 52.160 52.160 52.047 0.113 RESID 885 (A): CB 19.310 19.310 20.923 -1.613 RESID 885 (A): H 7.905 7.905 7.415 0.490 RESID 886 (L): N 120.791 120.791 118.531 2.260 RESID 886 (L): HA 4.047 4.047 5.651 -1.604 RESID 886 (L): CA 55.496 55.496 53.857 1.639 RESID 886 (L): CB 42.339 42.339 45.215 -2.876 RESID 886 (L): H 8.087 8.087 8.339 -0.252 RESID 887 (Y): N 121.620 121.620 118.521 3.099 RESID 887 (Y): HA 4.403 4.403 4.892 -0.489 RESID 887 (Y): CA 58.794 58.794 57.081 1.713 RESID 887 (Y): CB 38.621 38.621 38.927 -0.306 RESID 887 (Y): H 8.272 8.272 8.210 0.062 RESID 888 (G): N 112.443 112.443 107.905 4.538 RESID 888 (G): CA 45.195 45.195 44.473 0.722 RESID 888 (G): H 8.087 8.087 8.182 -0.095 RESID 889 (E): N 120.272 120.272 119.484 0.788 RESID 889 (E): HA 4.295 4.295 4.392 -0.097 RESID 889 (E): CA 56.593 56.593 56.371 0.222 RESID 889 (E): CB 30.601 30.601 30.481 0.120 RESID 889 (E): H 7.991 7.991 7.904 0.087 RESID 890 (S): N 116.330 116.330 117.185 -0.855 RESID 890 (S): HA 4.452 4.452 4.582 -0.130 RESID 890 (S): CA 58.334 58.334 57.470 0.864 RESID 890 (S): CB 64.174 64.174 65.294 -1.120 RESID 890 (S): H 8.325 8.325 8.238 0.087 RESID 891 (D): N 122.987 122.987 120.596 2.391 RESID 891 (D): HA 4.652 4.652 4.481 0.171 RESID 891 (D): CA 54.534 54.534 55.229 -0.695 RESID 891 (D): CB 40.981 40.981 39.242 1.739 RESID 891 (D): H 8.387 8.387 8.571 -0.184 N HA C CA CB H RESID 744 (S): 0.781 -0.069 ----- 0.045 0.535 0.493 RESID 745 (Q): -0.762 -0.138 ----- 0.011 -0.129 0.057 RESID 746 (E): 0.727 -0.073 ----- 1.408 -0.036 0.941 RESID 747 (Q): 0.781 -0.157 ----- -0.209 0.233 0.495 RESID 748 (M): 1.551 -0.299 ----- -0.947 -1.329 0.221 RESID 749 (N): -1.967 0.083 ----- -0.826 -0.413 0.341 RESID 750 (E): 2.451 0.178 ----- 0.788 0.387 0.028 RESID 751 (F): -1.128 0.619 ----- -3.468 -1.361 0.549 RESID 752 (R): 0.903 -0.218 ----- -2.960 0.251 0.221 RESID 753 (A): -1.269 0.032 ----- 0.314 -0.081 -0.325 RESID 754 (S): 0.128 0.125 ----- 1.401 -0.224 -0.068 RESID 755 (F): 0.129 -0.299 ----- 1.789 1.142 0.326 RESID 756 (N): -3.985 0.798 ----- 0.404 -0.579 0.648 RESID 757 (H): 0.549 -0.191 ----- -0.311 -0.208 -0.074 RESID 758 (F): -4.062 -0.368 ----- 0.018 0.381 -0.958 RESID 759 (D): 1.930 -0.160 ----- 0.010 -0.322 -1.026 RESID 760 (R): 1.385 -0.390 ----- 1.130 -0.098 -0.046 RESID 761 (D): -3.418 0.061 ----- -0.519 -1.058 0.568 RESID 762 (H): 2.933 -0.192 ----- 0.552 -0.276 0.060 RESID 763 (S): 1.962 0.117 ----- 0.132 0.945 1.240 RESID 764 (G): 6.040 ----- ----- 0.079 ----- 1.765 RESID 765 (T): -0.192 -0.020 ----- -1.049 0.769 0.434 RESID 766 (L): -1.586 0.093 ----- -0.417 -1.663 0.188 RESID 767 (G): 1.211 ----- ----- 0.161 ----- 0.028 RESID 768 (P): ----- -0.131 ----- 1.516 0.051 ----- RESID 769 (E): -4.418 0.035 ----- 0.443 -0.282 -0.132 RESID 770 (E): 0.288 -0.093 ----- 0.228 1.135 -0.302 RESID 771 (F): 0.775 0.120 ----- -0.823 -0.119 0.397 RESID 772 (K): -0.374 -0.790 ----- 1.041 -0.593 0.802 RESID 773 (A): -2.922 -0.354 ----- 0.605 -0.401 -0.941 RESID 774 (C): 3.781 0.295 ----- 0.547 -0.198 0.188 RESID 775 (L): 0.856 0.233 ----- 1.043 -0.515 1.286 RESID 776 (I): 3.319 0.074 ----- 1.062 0.632 1.073 RESID 777 (S): 3.103 0.135 ----- 0.598 -0.009 0.296 RESID 778 (L): 2.410 0.048 ----- 0.063 -0.098 -0.214 RESID 779 (G): 0.114 ----- ----- 0.522 ----- 0.354 RESID 780 (Y): 2.388 -0.425 ----- 2.990 -1.274 0.439 RESID 781 (D): -2.325 -0.089 ----- -1.105 0.777 -0.290 RESID 782 (I): 2.600 -0.001 ----- -1.138 0.904 -0.602 RESID 783 (G): 0.110 ----- ----- -0.188 ----- -0.118 RESID 784 (N): 3.119 0.690 ----- -1.713 -0.359 0.012 RESID 785 (D): -0.064 0.101 ----- -0.686 -1.152 0.284 RESID 786 (P): ----- 0.062 ----- 0.900 -0.101 ----- RESID 787 (Q): -0.581 -0.125 ----- 1.211 0.200 -0.295 RESID 788 (G): 3.817 ----- ----- 0.574 ----- 0.237 RESID 789 (E): -0.754 0.082 ----- -0.357 0.166 -0.158 RESID 790 (A): 1.600 0.135 ----- -0.204 -0.537 0.442 RESID 791 (E): 5.413 0.569 ----- 0.906 -1.152 0.551 RESID 792 (F): -2.228 -0.073 ----- 1.065 -0.769 0.416 RESID 793 (A): -2.203 0.295 ----- -0.198 -0.437 -0.374 RESID 794 (R): 5.065 -0.171 ----- 1.354 0.424 0.406 RESID 795 (I): 1.013 -0.209 ----- 1.622 0.283 0.989 RESID 796 (M): 1.232 0.254 ----- -2.851 -2.237 0.350 RESID 797 (S): 0.623 -0.141 ----- 0.014 -0.006 0.192 RESID 798 (I): 1.506 -0.171 ----- 0.254 -0.237 -0.231 RESID 799 (V): -1.314 0.216 ----- -0.592 -0.124 0.049 RESID 800 (D): 0.810 0.246 ----- 0.188 -0.345 0.554 RESID 801 (P): ----- -0.163 ----- 1.235 -0.268 ----- RESID 802 (N): -1.420 0.109 ----- 0.162 -0.412 1.029 RESID 803 (R): 1.629 -0.298 ----- 0.489 -0.426 0.157 RESID 804 (L): 2.949 0.022 ----- 0.233 0.649 1.496 RESID 805 (G): 4.162 ----- ----- -0.077 ----- 1.946 RESID 806 (V): -1.051 -0.617 ----- 0.118 1.002 -0.584 RESID 807 (V): 3.620 -0.295 ----- 1.307 -2.107 0.299 RESID 808 (T): -1.505 -0.052 ----- 3.449 -1.456 -0.184 RESID 809 (F): -1.811 -0.956 ----- -0.560 -0.488 0.119 RESID 810 (Q): -1.457 -0.069 ----- 0.547 0.455 0.338 RESID 811 (A): -1.302 0.162 ----- 0.541 0.639 0.298 RESID 812 (F): 3.173 0.364 ----- 1.248 0.359 0.465 RESID 813 (I): 1.594 0.526 ----- -0.677 0.151 1.779 RESID 814 (D): 3.399 0.015 ----- 0.811 -0.344 1.046 RESID 815 (F): 4.077 -0.427 ----- 2.222 1.188 0.835 RESID 816 (M): -4.361 -0.434 ----- -1.419 -0.800 0.807 RESID 817 (S): -0.359 0.118 ----- -0.156 0.433 0.233 RESID 818 (R): 2.541 -0.111 ----- -0.903 -0.034 -0.417 RESID 819 (E): -0.416 -0.122 ----- -1.328 0.591 -0.123 RESID 820 (T): -0.351 -0.166 ----- 1.076 1.278 0.005 RESID 821 (A): 2.815 0.196 ----- -0.518 0.191 0.840 RESID 822 (D): -0.387 0.145 ----- -0.851 -0.194 0.094 RESID 823 (T): -1.635 0.023 ----- -0.465 0.190 -0.143 RESID 824 (D): -1.584 0.078 ----- -0.045 -0.645 0.047 RESID 825 (T): -5.313 0.175 ----- -2.389 0.557 -0.373 RESID 826 (A): 2.331 -0.034 ----- -0.498 0.233 -0.328 RESID 827 (D): -0.907 0.110 ----- -0.885 0.065 0.225 RESID 828 (Q): 1.690 0.112 ----- -0.861 -0.170 0.503 RESID 829 (V): 1.209 -0.097 ----- 0.422 0.170 0.707 RESID 830 (M): -1.346 -0.470 ----- -0.301 -0.183 -0.142 RESID 831 (A): 0.385 0.046 ----- -0.586 0.155 -0.563 RESID 832 (S): -0.421 0.080 ----- -0.571 -0.155 0.174 RESID 833 (F): 2.236 0.119 ----- -1.784 0.249 0.203 RESID 834 (K): -0.892 -0.352 ----- 0.291 0.035 0.160 RESID 835 (I): 0.749 -0.076 ----- -0.588 -0.567 -0.041 RESID 836 (L): 2.389 -0.251 ----- 0.071 0.633 0.239 RESID 837 (A): -0.608 -0.168 ----- -0.114 0.430 -0.026 RESID 838 (G): -0.967 ----- ----- -0.168 ----- 0.112 RESID 839 (D): -3.066 -0.183 ----- 0.783 -0.165 0.402 RESID 840 (K): -2.466 -0.203 ----- 0.315 -0.056 -0.121 RESID 841 (N): -1.249 -0.114 ----- 0.346 0.168 -0.323 RESID 842 (Y): -1.524 0.185 ----- -1.649 0.684 -0.598 RESID 843 (I): -2.382 0.644 ----- 0.346 0.861 -0.300 RESID 844 (T): 0.494 0.259 ----- 0.243 0.512 1.397 RESID 845 (M): 0.481 -0.155 ----- -0.195 0.804 -0.219 RESID 846 (D): -2.391 -0.043 ----- -0.014 0.426 -0.127 RESID 847 (E): 1.360 -0.229 ----- 0.815 0.044 0.078 RESID 848 (L): 0.722 -0.419 ----- 0.736 0.937 -0.163 RESID 849 (R): -4.773 -0.345 ----- 0.358 -0.088 -0.323 RESID 850 (R): -0.057 0.020 ----- -0.150 1.323 0.116 RESID 851 (E): -2.951 0.052 ----- -0.715 0.546 -0.026 RESID 852 (L): -1.204 0.077 ----- -0.017 1.186 0.214 RESID 854 (P): ----- -0.163 ----- 3.795 0.210 ----- RESID 855 (D): -3.354 0.054 ----- -0.377 -0.738 0.188 RESID 856 (Q): 2.678 0.292 ----- -0.154 1.517 -0.922 RESID 857 (A): 1.110 -0.214 ----- 1.111 -0.111 0.785 RESID 858 (E): -5.052 0.041 ----- -0.805 -1.065 -0.042 RESID 859 (Y): 1.676 -0.140 ----- 0.067 0.764 -1.053 RESID 860 (C): -2.990 0.153 ----- 0.464 0.024 0.178 RESID 861 (I): -0.649 -0.190 ----- 0.092 0.981 0.100 RESID 862 (A): -2.883 0.168 ----- -0.518 0.637 -0.701 RESID 863 (R): 1.110 0.079 ----- 0.901 0.021 -0.036 RESID 864 (M): -1.613 0.477 ----- -1.247 3.475 -0.698 RESID 865 (A): -0.864 -0.937 ----- -0.362 0.180 0.072 RESID 866 (P): ----- -0.002 ----- 0.297 -0.456 ----- RESID 867 (Y): -0.301 -0.532 ----- -0.873 2.384 0.004 RESID 869 (G): -4.252 ----- ----- 2.722 ----- -1.277 RESID 870 (P): ----- -0.021 ----- 0.370 -0.434 ----- RESID 871 (D): -3.363 -0.195 ----- -0.704 -1.503 1.296 RESID 872 (S): -2.882 -0.877 ----- 0.503 -1.270 -0.177 RESID 873 (V): -1.509 0.106 ----- 0.007 -0.326 -1.263 RESID 874 (P): ----- 0.025 ----- -0.816 -0.043 ----- RESID 875 (G): 6.341 ----- ----- 1.704 ----- 0.626 RESID 876 (A): -3.891 -1.138 ----- 2.324 -0.388 0.036 RESID 877 (L): 2.935 -0.232 ----- 0.362 -1.697 0.281 RESID 878 (D): -3.093 -0.145 ----- -0.782 -1.141 0.361 RESID 879 (Y): 1.914 0.421 ----- -0.532 -0.727 -0.558 RESID 880 (M): 1.726 0.941 ----- -1.837 0.119 0.185 RESID 881 (S): 0.312 0.124 ----- -0.814 1.489 -0.345 RESID 882 (F): -1.587 0.067 ----- -0.633 1.627 -0.479 RESID 883 (S): 5.694 0.428 ----- -3.482 1.825 -0.917 RESID 884 (T): 0.967 -0.405 ----- 1.736 -1.064 0.131 RESID 885 (A): 1.167 -0.369 ----- 0.113 -1.613 0.490 RESID 886 (L): 2.260 -1.604 ----- 1.639 -2.876 -0.252 RESID 887 (Y): 3.099 -0.489 ----- 1.713 -0.306 0.062 RESID 888 (G): 4.538 ----- ----- 0.722 ----- -0.095 RESID 889 (E): 0.788 -0.097 ----- 0.222 0.120 0.087 RESID 890 (S): -0.855 -0.130 ----- 0.864 -1.120 0.087 RESID 891 (D): 2.391 0.171 ----- -0.695 1.739 -0.184 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 140 Average Difference: -0.169 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 157 Average Difference: 0.039 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 147 Average Difference: -0.081 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 137 Average Difference: 0.003 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 140 Average Difference: -0.133 +/- 0.574 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 124.952 -2.867 RESID 743 (I): HA 4.356 4.356 4.232 0.124 RESID 743 (I): CA 60.624 60.624 61.718 -1.094 RESID 743 (I): CB 39.023 39.023 37.675 1.348 RESID 743 (I): H 8.122 8.122 7.467 0.655 RESID 744 (S): N 123.378 123.378 124.070 -0.692 RESID 744 (S): HA 4.472 4.472 4.648 -0.176 RESID 744 (S): CA 57.581 57.581 56.955 0.626 RESID 744 (S): CB 65.276 65.276 64.612 0.664 RESID 744 (S): H 8.844 8.844 8.460 0.384 RESID 745 (Q): N 121.612 121.612 120.886 0.726 RESID 745 (Q): HA 3.978 3.978 4.139 -0.161 RESID 745 (Q): CA 58.887 58.887 59.116 -0.229 RESID 745 (Q): CB 28.526 28.526 28.601 -0.075 RESID 745 (Q): H 9.035 9.035 8.837 0.198 RESID 746 (E): N 118.618 118.618 117.222 1.396 RESID 746 (E): HA 4.034 4.034 4.126 -0.092 RESID 746 (E): CA 60.297 60.297 58.830 1.467 RESID 746 (E): CB 28.944 28.944 28.715 0.229 RESID 746 (E): H 8.718 8.718 8.832 -0.114 RESID 747 (Q): N 120.436 120.436 119.868 0.568 RESID 747 (Q): HA 3.824 3.824 4.343 -0.519 RESID 747 (Q): CA 58.504 58.504 58.660 -0.156 RESID 747 (Q): CB 28.955 28.955 29.350 -0.395 RESID 747 (Q): H 7.821 7.821 7.648 0.173 RESID 748 (M): N 119.174 119.174 117.647 1.527 RESID 748 (M): HA 4.228 4.228 4.512 -0.284 RESID 748 (M): CA 58.305 58.305 59.265 -0.960 RESID 748 (M): CB 30.922 30.922 32.212 -1.290 RESID 748 (M): H 8.477 8.477 8.091 0.386 RESID 749 (N): N 117.610 117.610 119.563 -1.953 RESID 749 (N): HA 4.505 4.505 4.451 0.054 RESID 749 (N): CA 55.962 55.962 56.809 -0.847 RESID 749 (N): CB 37.905 37.905 38.437 -0.532 RESID 749 (N): H 8.302 8.302 8.000 0.302 RESID 750 (E): N 122.737 122.737 120.230 2.507 RESID 750 (E): HA 4.246 4.246 4.085 0.161 RESID 750 (E): CA 59.525 59.525 58.669 0.857 RESID 750 (E): CB 29.409 29.409 29.050 0.358 RESID 750 (E): H 7.789 7.789 7.880 -0.091 RESID 751 (F): N 120.358 120.358 121.786 -1.428 RESID 751 (F): HA 4.978 4.978 4.307 0.671 RESID 751 (F): CA 58.643 58.643 62.437 -3.793 RESID 751 (F): CB 37.478 37.478 38.929 -1.451 RESID 751 (F): H 8.772 8.772 8.530 0.242 RESID 752 (R): N 120.173 120.173 119.288 0.885 RESID 752 (R): HA 4.147 4.147 4.281 -0.134 RESID 752 (R): CA 56.801 56.801 59.850 -3.049 RESID 752 (R): CB 30.362 30.362 30.128 0.234 RESID 752 (R): H 8.990 8.990 8.592 0.398 RESID 753 (A): N 120.965 120.965 121.987 -1.022 RESID 753 (A): HA 4.255 4.255 4.243 0.012 RESID 753 (A): CA 55.425 55.425 55.105 0.320 RESID 753 (A): CB 18.012 18.012 18.258 -0.246 RESID 753 (A): H 8.136 8.136 8.459 -0.323 RESID 754 (S): N 115.350 115.350 115.825 -0.475 RESID 754 (S): HA 4.451 4.451 4.305 0.146 RESID 754 (S): CA 63.045 63.045 62.795 0.250 RESID 754 (S): CB 63.111 63.111 63.189 -0.078 RESID 754 (S): H 8.366 8.366 8.513 -0.147 RESID 755 (F): N 121.902 121.902 122.778 -0.876 RESID 755 (F): HA 3.986 3.986 4.288 -0.302 RESID 755 (F): CA 62.353 62.353 60.332 2.021 RESID 755 (F): CB 40.165 40.165 39.158 1.007 RESID 755 (F): H 8.498 8.498 8.250 0.248 RESID 756 (N): N 114.071 114.071 117.721 -3.650 RESID 756 (N): HA 4.530 4.530 3.768 0.762 RESID 756 (N): CA 55.804 55.804 55.273 0.531 RESID 756 (N): CB 37.933 37.933 38.533 -0.600 RESID 756 (N): H 8.722 8.722 8.047 0.675 RESID 757 (H): N 119.524 119.524 119.207 0.317 RESID 757 (H): HA 4.122 4.122 4.299 -0.177 RESID 757 (H): CA 59.470 59.470 59.449 0.021 RESID 757 (H): CB 30.047 30.047 30.096 -0.049 RESID 757 (H): H 8.027 8.027 8.008 0.019 RESID 758 (F): N 113.439 113.439 114.846 -1.407 RESID 758 (F): HA 4.107 4.107 4.439 -0.332 RESID 758 (F): CA 60.068 60.068 59.561 0.507 RESID 758 (F): CB 39.988 39.988 39.810 0.178 RESID 758 (F): H 7.322 7.322 8.058 -0.736 RESID 759 (D): N 121.632 121.632 119.611 2.021 RESID 759 (D): HA 4.616 4.616 4.742 -0.126 RESID 759 (D): CA 52.608 52.608 52.470 0.138 RESID 759 (D): CB 38.681 38.681 39.027 -0.346 RESID 759 (D): H 7.439 7.439 8.461 -1.022 RESID 760 (R): N 123.429 123.429 122.196 1.233 RESID 760 (R): HA 3.825 3.825 3.837 -0.012 RESID 760 (R): CA 58.631 58.631 57.163 1.468 RESID 760 (R): CB 30.073 30.073 30.100 -0.027 RESID 760 (R): H 7.797 7.797 7.710 0.087 RESID 761 (D): N 115.027 115.027 117.598 -2.571 RESID 761 (D): HA 4.481 4.481 4.543 -0.062 RESID 761 (D): CA 52.478 52.478 53.713 -1.235 RESID 761 (D): CB 39.500 39.500 41.243 -1.744 RESID 761 (D): H 8.470 8.470 7.670 0.800 RESID 762 (H): N 117.442 117.442 116.097 1.345 RESID 762 (H): HA 4.237 4.237 4.364 -0.127 RESID 762 (H): CA 56.493 56.493 56.728 -0.235 RESID 762 (H): CB 26.581 26.581 26.816 -0.235 RESID 762 (H): H 7.716 7.716 7.559 0.157 RESID 763 (S): N 117.624 117.624 115.344 2.280 RESID 763 (S): HA 4.441 4.441 4.296 0.145 RESID 763 (S): CA 59.706 59.706 59.541 0.165 RESID 763 (S): CB 65.228 65.228 64.319 0.909 RESID 763 (S): H 9.708 9.708 8.433 1.275 RESID 764 (G): N 117.320 117.320 108.969 8.351 RESID 764 (G): CA 45.759 45.759 45.650 0.109 RESID 764 (G): H 11.185 11.185 9.421 1.764 RESID 765 (T): N 110.392 110.392 110.828 -0.436 RESID 765 (T): HA 5.197 5.197 5.196 0.001 RESID 765 (T): CA 59.125 59.125 60.537 -1.412 RESID 765 (T): CB 73.022 73.022 72.052 0.970 RESID 765 (T): H 7.972 7.972 7.418 0.554 RESID 766 (L): N 117.658 117.658 119.654 -1.996 RESID 766 (L): HA 4.824 4.824 4.714 0.110 RESID 766 (L): CA 52.752 52.752 53.211 -0.459 RESID 766 (L): CB 45.213 45.213 46.685 -1.472 RESID 766 (L): H 8.589 8.589 8.561 0.028 RESID 767 (G): N 108.644 108.644 107.345 1.299 RESID 767 (G): CA 43.936 43.936 43.575 0.361 RESID 767 (G): H 8.601 8.601 9.336 -0.735 RESID 768 (P): HA 4.281 4.281 4.430 -0.149 RESID 768 (P): CA 66.873 66.873 65.309 1.564 RESID 768 (P): CB 32.191 32.191 32.152 0.039 RESID 769 (E): N 115.170 115.170 120.255 -5.085 RESID 769 (E): HA 3.932 3.932 3.865 0.067 RESID 769 (E): CA 59.773 59.773 59.460 0.313 RESID 769 (E): CB 28.828 28.828 29.214 -0.386 RESID 769 (E): H 8.649 8.649 8.860 -0.211 RESID 770 (E): N 121.294 121.294 120.856 0.438 RESID 770 (E): HA 4.113 4.113 4.218 -0.105 RESID 770 (E): CA 59.618 59.618 59.416 0.202 RESID 770 (E): CB 30.303 30.303 29.600 0.703 RESID 770 (E): H 7.846 7.846 8.105 -0.259 RESID 771 (F): N 119.292 119.292 118.401 0.891 RESID 771 (F): HA 4.242 4.242 4.103 0.139 RESID 771 (F): CA 59.104 59.104 60.251 -1.147 RESID 771 (F): CB 38.726 38.726 38.855 -0.129 RESID 771 (F): H 8.876 8.876 8.458 0.418 RESID 772 (K): N 120.139 120.139 120.225 -0.086 RESID 772 (K): HA 3.176 3.176 3.945 -0.769 RESID 772 (K): CA 60.485 60.485 59.464 1.021 RESID 772 (K): CB 31.684 31.684 32.246 -0.562 RESID 772 (K): H 8.404 8.404 7.622 0.782 RESID 773 (A): N 118.856 118.856 121.697 -2.841 RESID 773 (A): HA 3.792 3.792 4.150 -0.358 RESID 773 (A): CA 54.967 54.967 54.418 0.549 RESID 773 (A): CB 17.946 17.946 18.346 -0.400 RESID 773 (A): H 7.180 7.180 7.984 -0.804 RESID 774 (C): N 121.600 121.600 117.481 4.119 RESID 774 (C): HA 3.186 3.186 2.979 0.207 RESID 774 (C): CA 61.579 61.579 62.038 -0.459 RESID 774 (C): CB 26.030 26.030 26.688 -0.657 RESID 774 (C): H 7.731 7.731 7.568 0.163 RESID 775 (L): N 120.029 120.029 120.051 -0.022 RESID 775 (L): HA 3.839 3.839 3.529 0.310 RESID 775 (L): CA 58.349 58.349 57.503 0.846 RESID 775 (L): CB 40.528 40.528 41.394 -0.866 RESID 775 (L): H 8.353 8.353 7.110 1.243 RESID 776 (I): N 121.900 121.900 118.275 3.625 RESID 776 (I): HA 4.229 4.229 4.081 0.148 RESID 776 (I): CA 65.523 65.523 64.423 1.100 RESID 776 (I): CB 38.261 38.261 37.582 0.679 RESID 776 (I): H 8.405 8.405 7.385 1.020 RESID 777 (S): N 119.490 119.490 114.639 4.851 RESID 777 (S): HA 4.435 4.435 4.289 0.146 RESID 777 (S): CA 61.843 61.843 60.931 0.912 RESID 777 (S): CB 62.953 62.953 63.009 -0.056 RESID 777 (S): H 8.144 8.144 7.434 0.710 RESID 778 (L): N 122.142 122.142 118.652 3.490 RESID 778 (L): HA 4.642 4.642 4.502 0.140 RESID 778 (L): CA 55.077 55.077 55.473 -0.396 RESID 778 (L): CB 42.620 42.620 43.094 -0.474 RESID 778 (L): H 7.644 7.644 7.707 -0.063 RESID 779 (G): N 106.613 106.613 105.145 1.468 RESID 779 (G): CA 45.150 45.150 44.517 0.633 RESID 779 (G): H 7.982 7.982 7.491 0.491 RESID 780 (Y): N 121.620 121.620 120.590 1.030 RESID 780 (Y): HA 4.165 4.165 4.518 -0.353 RESID 780 (Y): CA 59.373 59.373 57.191 2.182 RESID 780 (Y): CB 38.394 38.394 39.504 -1.110 RESID 780 (Y): H 8.174 8.174 7.820 0.354 RESID 781 (D): N 124.225 124.225 121.674 2.551 RESID 781 (D): HA 4.689 4.689 4.643 0.046 RESID 781 (D): CA 53.565 53.565 53.821 -0.256 RESID 781 (D): CB 40.115 40.115 39.803 0.312 RESID 781 (D): H 8.650 8.650 8.809 -0.159 RESID 782 (I): N 123.492 123.492 121.250 2.242 RESID 782 (I): HA 4.249 4.249 4.276 -0.027 RESID 782 (I): CA 59.490 59.490 60.805 -1.315 RESID 782 (I): CB 38.425 38.425 37.893 0.532 RESID 782 (I): H 7.300 7.300 7.920 -0.620 RESID 783 (G): N 113.404 113.404 115.511 -2.107 RESID 783 (G): CA 44.630 44.630 45.416 -0.786 RESID 783 (G): H 8.345 8.345 8.665 -0.320 RESID 784 (N): N 119.115 119.115 117.781 1.334 RESID 784 (N): HA 4.928 4.928 4.375 0.553 RESID 784 (N): CA 52.055 52.055 54.246 -2.191 RESID 784 (N): CB 37.467 37.467 38.108 -0.640 RESID 784 (N): H 8.476 8.476 8.639 -0.163 RESID 785 (D): N 119.675 119.675 117.474 2.201 RESID 785 (D): HA 4.820 4.820 4.967 -0.147 RESID 785 (D): CA 52.365 52.365 51.967 0.398 RESID 785 (D): CB 39.736 39.736 41.822 -2.086 RESID 785 (D): H 8.081 8.081 8.003 0.078 RESID 786 (P): HA 4.306 4.306 4.405 -0.099 RESID 786 (P): CA 66.213 66.213 64.875 1.338 RESID 786 (P): CB 31.980 31.980 32.209 -0.229 RESID 787 (Q): N 118.154 118.154 117.829 0.325 RESID 787 (Q): HA 4.178 4.178 4.318 -0.140 RESID 787 (Q): CA 59.433 59.433 57.909 1.524 RESID 787 (Q): CB 27.668 27.668 28.181 -0.513 RESID 787 (Q): H 8.413 8.413 8.611 -0.198 RESID 788 (G): N 113.343 113.343 108.653 4.690 RESID 788 (G): CA 47.451 47.451 46.870 0.581 RESID 788 (G): H 8.644 8.644 8.951 -0.307 RESID 789 (E): N 121.232 121.232 121.954 -0.722 RESID 789 (E): HA 4.161 4.161 4.126 0.035 RESID 789 (E): CA 59.433 59.433 59.886 -0.453 RESID 789 (E): CB 29.641 29.641 29.510 0.131 RESID 789 (E): H 8.539 8.539 8.050 0.489 RESID 790 (A): N 122.805 122.805 120.455 2.350 RESID 790 (A): HA 4.273 4.273 4.150 0.123 RESID 790 (A): CA 54.948 54.948 55.255 -0.307 RESID 790 (A): CB 17.901 17.901 18.477 -0.576 RESID 790 (A): H 8.035 8.035 7.708 0.327 RESID 791 (E): N 122.504 122.504 118.060 4.444 RESID 791 (E): HA 4.749 4.749 4.276 0.473 RESID 791 (E): CA 58.467 58.467 57.452 1.015 RESID 791 (E): CB 28.579 28.579 29.914 -1.335 RESID 791 (E): H 8.309 8.309 7.827 0.482 RESID 792 (F): N 119.966 119.966 122.480 -2.514 RESID 792 (F): HA 4.198 4.198 4.276 -0.078 RESID 792 (F): CA 61.619 61.619 60.612 1.007 RESID 792 (F): CB 38.465 38.465 39.178 -0.713 RESID 792 (F): H 8.835 8.835 8.681 0.154 RESID 793 (A): N 119.978 119.978 122.200 -2.222 RESID 793 (A): HA 3.906 3.906 3.585 0.321 RESID 793 (A): CA 55.020 55.020 55.086 -0.066 RESID 793 (A): CB 17.636 17.636 18.200 -0.564 RESID 793 (A): H 8.147 8.147 8.331 -0.184 RESID 794 (R): N 121.286 121.286 116.803 4.483 RESID 794 (R): HA 3.937 3.937 4.047 -0.110 RESID 794 (R): CA 59.636 59.636 58.311 1.325 RESID 794 (R): CB 30.257 30.257 30.084 0.173 RESID 794 (R): H 7.953 7.953 7.197 0.756 RESID 795 (I): N 121.594 121.594 121.060 0.534 RESID 795 (I): HA 3.311 3.311 3.434 -0.123 RESID 795 (I): CA 66.176 66.176 64.916 1.260 RESID 795 (I): CB 38.334 38.334 37.823 0.511 RESID 795 (I): H 8.091 8.091 7.425 0.666 RESID 796 (M): N 118.593 118.593 117.131 1.462 RESID 796 (M): HA 4.266 4.266 4.032 0.234 RESID 796 (M): CA 56.204 56.204 59.053 -2.849 RESID 796 (M): CB 29.453 29.453 31.709 -2.256 RESID 796 (M): H 8.543 8.543 8.259 0.284 RESID 797 (S): N 114.792 114.792 114.776 0.016 RESID 797 (S): HA 4.131 4.131 4.243 -0.112 RESID 797 (S): CA 61.233 61.233 61.630 -0.397 RESID 797 (S): CB 63.017 63.017 62.950 0.067 RESID 797 (S): H 7.740 7.740 7.593 0.147 RESID 798 (I): N 121.041 121.041 120.370 0.671 RESID 798 (I): HA 3.869 3.869 3.995 -0.126 RESID 798 (I): CA 63.939 63.939 63.793 0.146 RESID 798 (I): CB 38.891 38.891 38.878 0.013 RESID 798 (I): H 7.352 7.352 7.629 -0.277 RESID 799 (V): N 110.418 110.418 111.647 -1.229 RESID 799 (V): HA 4.211 4.211 3.994 0.217 RESID 799 (V): CA 63.184 63.184 63.675 -0.491 RESID 799 (V): CB 32.410 32.410 32.485 -0.075 RESID 799 (V): H 7.806 7.806 7.832 -0.026 RESID 800 (D): N 119.703 119.703 119.624 0.079 RESID 800 (D): HA 5.257 5.257 5.036 0.221 RESID 800 (D): CA 51.735 51.735 51.689 0.046 RESID 800 (D): CB 41.334 41.334 41.531 -0.197 RESID 800 (D): H 8.124 8.124 7.567 0.557 RESID 801 (P): HA 4.360 4.360 4.636 -0.276 RESID 801 (P): CA 65.035 65.035 64.073 0.962 RESID 801 (P): CB 31.897 31.897 32.283 -0.386 RESID 802 (N): N 115.156 115.156 116.221 -1.065 RESID 802 (N): HA 4.779 4.779 4.654 0.125 RESID 802 (N): CA 53.228 53.228 53.112 0.116 RESID 802 (N): CB 38.214 38.214 38.826 -0.612 RESID 802 (N): H 8.967 8.967 7.929 1.038 RESID 803 (R): N 117.568 117.568 115.771 1.797 RESID 803 (R): HA 3.849 3.849 4.147 -0.298 RESID 803 (R): CA 56.976 56.976 56.457 0.519 RESID 803 (R): CB 26.440 26.440 26.804 -0.364 RESID 803 (R): H 8.013 8.013 7.808 0.205 RESID 804 (L): N 122.899 122.899 120.069 2.830 RESID 804 (L): HA 4.212 4.212 4.206 0.006 RESID 804 (L): CA 56.161 56.161 55.908 0.253 RESID 804 (L): CB 42.888 42.888 42.278 0.610 RESID 804 (L): H 10.338 10.338 8.837 1.501 RESID 805 (G): N 110.909 110.909 106.799 4.110 RESID 805 (G): CA 45.281 45.281 45.436 -0.155 RESID 805 (G): H 10.955 10.955 9.076 1.879 RESID 806 (V): N 111.683 111.683 114.104 -2.421 RESID 806 (V): HA 4.583 4.583 5.060 -0.477 RESID 806 (V): CA 59.415 59.415 59.972 -0.557 RESID 806 (V): CB 36.303 36.303 35.589 0.714 RESID 806 (V): H 6.806 6.806 7.392 -0.586 RESID 807 (V): N 123.649 123.649 120.008 3.641 RESID 807 (V): HA 4.186 4.186 4.459 -0.273 RESID 807 (V): CA 61.680 61.680 60.490 1.190 RESID 807 (V): CB 32.903 32.903 35.701 -2.798 RESID 807 (V): H 9.156 9.156 8.847 0.309 RESID 808 (T): N 116.404 116.404 118.178 -1.774 RESID 808 (T): HA 4.782 4.782 4.878 -0.096 RESID 808 (T): CA 62.526 62.526 58.998 3.528 RESID 808 (T): CB 69.707 69.707 71.111 -1.404 RESID 808 (T): H 7.948 7.948 8.025 -0.077 RESID 809 (F): N 121.514 121.514 123.380 -1.866 RESID 809 (F): HA 3.502 3.502 4.451 -0.949 RESID 809 (F): CA 61.778 61.778 62.352 -0.574 RESID 809 (F): CB 38.435 38.435 38.868 -0.433 RESID 809 (F): H 8.528 8.528 8.274 0.254 RESID 810 (Q): N 116.869 116.869 118.269 -1.400 RESID 810 (Q): HA 3.621 3.621 3.666 -0.045 RESID 810 (Q): CA 58.548 58.548 57.868 0.680 RESID 810 (Q): CB 28.397 28.397 27.947 0.450 RESID 810 (Q): H 8.638 8.638 8.323 0.315 RESID 811 (A): N 121.318 121.318 122.768 -1.450 RESID 811 (A): HA 4.148 4.148 3.987 0.161 RESID 811 (A): CA 55.089 55.089 54.547 0.542 RESID 811 (A): CB 19.240 19.240 18.623 0.617 RESID 811 (A): H 7.795 7.795 7.494 0.301 RESID 812 (F): N 119.498 119.498 116.590 2.908 RESID 812 (F): HA 4.177 4.177 3.859 0.318 RESID 812 (F): CA 60.497 60.497 59.353 1.144 RESID 812 (F): CB 39.026 39.026 38.647 0.379 RESID 812 (F): H 8.093 8.093 7.684 0.409 RESID 813 (I): N 119.554 119.554 118.415 1.139 RESID 813 (I): HA 3.145 3.145 2.629 0.516 RESID 813 (I): CA 62.176 62.176 62.768 -0.592 RESID 813 (I): CB 35.790 35.790 35.809 -0.019 RESID 813 (I): H 8.316 8.316 6.425 1.891 RESID 814 (D): N 123.772 123.772 119.975 3.797 RESID 814 (D): HA 4.240 4.240 4.201 0.039 RESID 814 (D): CA 57.903 57.903 57.391 0.512 RESID 814 (D): CB 40.242 40.242 40.646 -0.404 RESID 814 (D): H 8.434 8.434 7.248 1.186 RESID 815 (F): N 121.079 121.079 116.138 4.941 RESID 815 (F): HA 4.173 4.173 4.549 -0.376 RESID 815 (F): CA 61.125 61.125 59.055 2.070 RESID 815 (F): CB 39.292 39.292 38.361 0.931 RESID 815 (F): H 7.904 7.904 7.019 0.885 RESID 816 (M): N 117.231 117.231 120.896 -3.665 RESID 816 (M): HA 3.864 3.864 4.305 -0.441 RESID 816 (M): CA 55.934 55.934 57.339 -1.405 RESID 816 (M): CB 30.451 30.451 31.328 -0.877 RESID 816 (M): H 8.270 8.270 7.288 0.982 RESID 817 (S): N 114.308 114.308 115.763 -1.455 RESID 817 (S): HA 4.209 4.209 4.073 0.136 RESID 817 (S): CA 60.410 60.410 60.964 -0.554 RESID 817 (S): CB 63.328 63.328 63.018 0.310 RESID 817 (S): H 8.100 8.100 7.746 0.354 RESID 818 (R): N 121.459 121.459 119.229 2.230 RESID 818 (R): HA 4.164 4.164 4.219 -0.055 RESID 818 (R): CA 57.468 57.468 58.491 -1.023 RESID 818 (R): CB 30.385 30.385 29.896 0.489 RESID 818 (R): H 7.329 7.329 7.861 -0.532 RESID 819 (E): N 119.944 119.944 116.794 3.150 RESID 819 (E): HA 4.164 4.164 4.385 -0.221 RESID 819 (E): CA 57.468 57.468 57.996 -0.528 RESID 819 (E): CB 30.526 30.526 30.114 0.412 RESID 819 (E): H 8.059 8.059 7.900 0.159 RESID 820 (T): N 112.658 112.658 113.934 -1.276 RESID 820 (T): HA 4.309 4.309 4.317 -0.008 RESID 820 (T): CA 62.191 62.191 63.730 -1.538 RESID 820 (T): CB 69.877 69.877 69.256 0.621 RESID 820 (T): H 7.789 7.789 7.496 0.293 RESID 821 (A): N 126.145 126.145 123.290 2.855 RESID 821 (A): HA 4.332 4.332 4.268 0.064 RESID 821 (A): CA 52.816 52.816 51.890 0.926 RESID 821 (A): CB 19.459 19.459 17.477 1.982 RESID 821 (A): H 8.003 8.003 7.321 0.682 RESID 822 (D): N 120.003 120.003 121.483 -1.480 RESID 822 (D): HA 4.642 4.642 4.536 0.106 RESID 822 (D): CA 54.439 54.439 55.211 -0.772 RESID 822 (D): CB 40.866 40.866 41.195 -0.329 RESID 822 (D): H 8.330 8.330 8.383 -0.053 RESID 823 (T): N 114.181 114.181 111.561 2.620 RESID 823 (T): HA 4.304 4.304 4.591 -0.287 RESID 823 (T): CA 62.284 62.284 60.142 2.142 RESID 823 (T): CB 69.738 69.738 71.522 -1.784 RESID 823 (T): H 8.093 8.093 7.293 0.800 RESID 824 (D): N 123.285 123.285 118.692 4.593 RESID 824 (D): HA 4.651 4.651 4.785 -0.134 RESID 824 (D): CA 54.595 54.595 53.214 1.381 RESID 824 (D): CB 41.145 41.145 42.181 -1.036 RESID 824 (D): H 8.426 8.426 8.407 0.019 RESID 825 (T): N 114.970 114.970 109.879 5.091 RESID 825 (T): HA 4.313 4.313 4.073 0.240 RESID 825 (T): CA 62.329 62.329 64.617 -2.288 RESID 825 (T): CB 69.541 69.541 68.763 0.778 RESID 825 (T): H 8.157 8.157 8.577 -0.420 RESID 826 (A): N 124.991 124.991 122.825 2.166 RESID 826 (A): HA 4.201 4.201 4.506 -0.305 RESID 826 (A): CA 54.473 54.473 53.657 0.816 RESID 826 (A): CB 18.696 18.696 19.413 -0.717 RESID 826 (A): H 8.374 8.374 8.167 0.207 RESID 827 (D): N 117.795 117.795 119.459 -1.664 RESID 827 (D): HA 4.462 4.462 4.388 0.074 RESID 827 (D): CA 56.151 56.151 57.182 -1.031 RESID 827 (D): CB 40.929 40.929 41.032 -0.103 RESID 827 (D): H 8.255 8.255 8.507 -0.252 RESID 828 (Q): N 120.646 120.646 118.090 2.556 RESID 828 (Q): HA 4.121 4.121 4.001 0.120 RESID 828 (Q): CA 57.950 57.950 58.798 -0.848 RESID 828 (Q): CB 28.586 28.586 28.388 0.198 RESID 828 (Q): H 8.086 8.086 7.881 0.205 RESID 829 (V): N 120.933 120.933 119.404 1.529 RESID 829 (V): HA 3.551 3.551 3.810 -0.259 RESID 829 (V): CA 65.321 65.321 63.354 1.967 RESID 829 (V): CB 31.750 31.750 31.951 -0.201 RESID 829 (V): H 8.048 8.048 7.360 0.688 RESID 830 (M): N 119.386 119.386 120.700 -1.314 RESID 830 (M): HA 4.030 4.030 4.469 -0.439 RESID 830 (M): CA 58.013 58.013 59.206 -1.193 RESID 830 (M): CB 32.110 32.110 32.655 -0.545 RESID 830 (M): H 8.088 8.088 8.467 -0.379 RESID 831 (A): N 121.027 121.027 121.121 -0.094 RESID 831 (A): HA 4.075 4.075 4.002 0.073 RESID 831 (A): CA 54.619 54.619 55.389 -0.770 RESID 831 (A): CB 18.126 18.126 18.147 -0.021 RESID 831 (A): H 7.829 7.829 8.441 -0.612 RESID 832 (S): N 114.314 114.314 114.817 -0.503 RESID 832 (S): HA 4.181 4.181 4.136 0.045 RESID 832 (S): CA 61.039 61.039 60.923 0.116 RESID 832 (S): CB 62.671 62.671 62.945 -0.274 RESID 832 (S): H 7.711 7.711 7.248 0.463 RESID 833 (F): N 121.898 121.898 120.665 1.233 RESID 833 (F): HA 4.230 4.230 4.119 0.111 RESID 833 (F): CA 58.434 58.434 59.525 -1.091 RESID 833 (F): CB 38.249 38.249 38.227 0.022 RESID 833 (F): H 7.717 7.717 7.361 0.356 RESID 834 (K): N 118.752 118.752 119.921 -1.169 RESID 834 (K): HA 3.622 3.622 3.884 -0.262 RESID 834 (K): CA 59.425 59.425 59.532 -0.107 RESID 834 (K): CB 32.184 32.184 32.267 -0.083 RESID 834 (K): H 7.844 7.844 8.416 -0.572 RESID 835 (I): N 118.528 118.528 117.668 0.860 RESID 835 (I): HA 3.770 3.770 3.780 -0.010 RESID 835 (I): CA 63.719 63.719 64.245 -0.526 RESID 835 (I): CB 37.906 37.906 38.331 -0.425 RESID 835 (I): H 7.311 7.311 7.359 -0.048 RESID 836 (L): N 121.176 121.176 117.725 3.451 RESID 836 (L): HA 3.990 3.990 4.298 -0.308 RESID 836 (L): CA 57.166 57.166 57.025 0.141 RESID 836 (L): CB 42.496 42.496 41.607 0.889 RESID 836 (L): H 7.617 7.617 7.348 0.269 RESID 837 (A): N 119.189 119.189 121.605 -2.416 RESID 837 (A): HA 3.924 3.924 4.197 -0.273 RESID 837 (A): CA 53.417 53.417 53.328 0.089 RESID 837 (A): CB 19.392 19.392 17.771 1.621 RESID 837 (A): H 8.092 8.092 8.595 -0.503 RESID 838 (G): N 106.965 106.965 107.793 -0.828 RESID 838 (G): CA 47.029 47.029 46.869 0.160 RESID 838 (G): H 7.667 7.667 8.101 -0.434 RESID 839 (D): N 122.392 122.392 120.447 1.945 RESID 839 (D): HA 4.517 4.517 4.503 0.014 RESID 839 (D): CA 54.581 54.581 55.536 -0.955 RESID 839 (D): CB 40.584 40.584 41.318 -0.734 RESID 839 (D): H 8.703 8.703 7.791 0.912 RESID 840 (K): N 117.603 117.603 116.294 1.309 RESID 840 (K): HA 4.332 4.332 4.668 -0.336 RESID 840 (K): CA 55.967 55.967 54.756 1.211 RESID 840 (K): CB 33.751 33.751 35.231 -1.480 RESID 840 (K): H 7.592 7.592 7.993 -0.401 RESID 841 (N): N 116.654 116.654 116.880 -0.226 RESID 841 (N): HA 4.642 4.642 4.954 -0.312 RESID 841 (N): CA 53.696 53.696 53.235 0.461 RESID 841 (N): CB 39.256 39.256 39.006 0.250 RESID 841 (N): H 8.689 8.689 8.841 -0.152 RESID 842 (Y): N 112.231 112.231 114.454 -2.223 RESID 842 (Y): HA 5.013 5.013 4.961 0.052 RESID 842 (Y): CA 55.133 55.133 56.905 -1.772 RESID 842 (Y): CB 40.628 40.628 39.075 1.553 RESID 842 (Y): H 6.638 6.638 7.328 -0.690 RESID 843 (I): N 115.455 115.455 117.650 -2.195 RESID 843 (I): HA 4.800 4.800 4.158 0.642 RESID 843 (I): CA 59.462 59.462 59.200 0.263 RESID 843 (I): CB 43.469 43.469 42.607 0.862 RESID 843 (I): H 8.626 8.626 8.837 -0.211 RESID 844 (T): N 117.140 117.140 117.022 0.118 RESID 844 (T): HA 5.393 5.393 5.078 0.315 RESID 844 (T): CA 60.380 60.380 60.197 0.183 RESID 844 (T): CB 71.475 71.475 70.885 0.590 RESID 844 (T): H 9.329 9.329 7.916 1.413 RESID 845 (M): N 119.879 119.879 119.255 0.624 RESID 845 (M): HA 3.852 3.852 3.998 -0.146 RESID 845 (M): CA 60.389 60.389 60.520 -0.131 RESID 845 (M): CB 33.110 33.110 32.285 0.825 RESID 845 (M): H 8.555 8.555 8.798 -0.243 RESID 846 (D): N 116.360 116.360 118.624 -2.264 RESID 846 (D): HA 4.310 4.310 4.386 -0.076 RESID 846 (D): CA 57.489 57.489 57.403 0.086 RESID 846 (D): CB 40.672 40.672 40.260 0.412 RESID 846 (D): H 8.375 8.375 8.438 -0.063 RESID 847 (E): N 120.575 120.575 119.113 1.462 RESID 847 (E): HA 3.886 3.886 4.107 -0.221 RESID 847 (E): CA 59.754 59.754 58.838 0.916 RESID 847 (E): CB 29.757 29.757 29.698 0.059 RESID 847 (E): H 7.852 7.852 7.671 0.181 RESID 848 (L): N 118.753 118.753 118.003 0.750 RESID 848 (L): HA 3.860 3.860 4.238 -0.378 RESID 848 (L): CA 58.683 58.683 57.944 0.739 RESID 848 (L): CB 42.524 42.524 41.417 1.107 RESID 848 (L): H 7.834 7.834 8.105 -0.271 RESID 849 (R): N 113.976 113.976 118.535 -4.559 RESID 849 (R): HA 3.960 3.960 4.288 -0.328 RESID 849 (R): CA 58.596 58.596 58.044 0.552 RESID 849 (R): CB 30.145 30.145 30.138 0.007 RESID 849 (R): H 8.055 8.055 7.839 0.216 RESID 850 (R): N 118.184 118.184 118.421 -0.237 RESID 850 (R): HA 4.231 4.231 4.179 0.052 RESID 850 (R): CA 58.379 58.379 58.605 -0.226 RESID 850 (R): CB 31.113 31.113 29.673 1.440 RESID 850 (R): H 7.739 7.739 7.656 0.083 RESID 851 (E): N 115.550 115.550 119.056 -3.506 RESID 851 (E): HA 4.380 4.380 4.266 0.114 RESID 851 (E): CA 56.994 56.994 58.234 -1.240 RESID 851 (E): CB 31.685 31.685 30.751 0.934 RESID 851 (E): H 7.591 7.591 7.622 -0.031 RESID 852 (L): N 119.170 119.170 119.934 -0.764 RESID 852 (L): HA 4.926 4.926 4.827 0.099 RESID 852 (L): CA 52.291 52.291 52.078 0.213 RESID 852 (L): CB 42.638 42.638 42.115 0.523 RESID 852 (L): H 7.891 7.891 7.620 0.271 RESID 854 (P): HA 4.305 4.305 4.587 -0.282 RESID 854 (P): CA 66.402 66.402 62.664 3.737 RESID 854 (P): CB 32.324 32.324 32.296 0.028 RESID 855 (D): N 114.853 114.853 118.422 -3.569 RESID 855 (D): HA 4.379 4.379 4.353 0.026 RESID 855 (D): CA 57.058 57.058 57.275 -0.217 RESID 855 (D): CB 39.239 39.239 40.054 -0.815 RESID 855 (D): H 8.796 8.796 8.622 0.174 RESID 856 (Q): N 121.513 121.513 118.757 2.756 RESID 856 (Q): HA 4.240 4.240 3.934 0.306 RESID 856 (Q): CA 58.384 58.384 58.485 -0.101 RESID 856 (Q): CB 29.343 29.343 27.845 1.498 RESID 856 (Q): H 7.471 7.471 8.406 -0.935 RESID 857 (A): N 122.821 122.821 121.628 1.193 RESID 857 (A): HA 3.830 3.830 4.019 -0.189 RESID 857 (A): CA 56.405 56.405 55.775 0.630 RESID 857 (A): CB 17.984 17.984 18.184 -0.200 RESID 857 (A): H 8.889 8.889 8.083 0.806 RESID 858 (E): N 114.091 114.091 119.247 -5.156 RESID 858 (E): HA 4.056 4.056 4.047 0.009 RESID 858 (E): CA 58.781 58.781 59.733 -0.952 RESID 858 (E): CB 28.667 28.667 29.631 -0.964 RESID 858 (E): H 8.143 8.143 7.741 0.402 RESID 859 (Y): N 120.670 120.670 118.829 1.841 RESID 859 (Y): HA 4.127 4.127 4.253 -0.126 RESID 859 (Y): CA 61.148 61.148 61.114 0.034 RESID 859 (Y): CB 38.738 38.738 37.999 0.739 RESID 859 (Y): H 7.708 7.708 8.494 -0.786 RESID 860 (C): N 115.848 115.848 117.198 -1.350 RESID 860 (C): HA 4.188 4.188 3.970 0.218 RESID 860 (C): CA 64.438 64.438 64.016 0.422 RESID 860 (C): CB 27.465 27.465 27.538 -0.073 RESID 860 (C): H 8.119 8.119 8.024 0.095 RESID 861 (I): N 120.124 120.124 120.163 -0.039 RESID 861 (I): HA 3.364 3.364 3.599 -0.235 RESID 861 (I): CA 65.732 65.732 65.254 0.478 RESID 861 (I): CB 38.722 38.722 37.633 1.089 RESID 861 (I): H 8.451 8.451 8.259 0.192 RESID 862 (A): N 116.691 116.691 118.954 -2.263 RESID 862 (A): HA 4.250 4.250 4.096 0.154 RESID 862 (A): CA 53.428 53.428 53.391 0.037 RESID 862 (A): CB 19.075 19.075 18.766 0.309 RESID 862 (A): H 7.304 7.304 7.492 -0.188 RESID 863 (R): N 117.259 117.259 116.113 1.146 RESID 863 (R): HA 4.292 4.292 4.226 0.066 RESID 863 (R): CA 56.439 56.439 55.935 0.504 RESID 863 (R): CB 31.458 31.458 31.380 0.078 RESID 863 (R): H 7.357 7.357 7.274 0.083 RESID 864 (M): N 117.570 117.570 118.940 -1.370 RESID 864 (M): HA 4.598 4.598 4.294 0.304 RESID 864 (M): CA 55.180 55.180 55.301 -0.121 RESID 864 (M): CB 37.428 37.428 34.866 2.562 RESID 864 (M): H 7.147 7.147 7.290 -0.143 RESID 865 (A): N 124.616 124.616 122.420 2.196 RESID 865 (A): HA 3.933 3.933 5.145 -1.212 RESID 865 (A): CA 49.280 49.280 48.571 0.709 RESID 865 (A): CB 18.649 18.649 19.093 -0.444 RESID 865 (A): H 8.548 8.548 8.413 0.135 RESID 866 (P): HA 4.519 4.519 4.544 -0.025 RESID 866 (P): CA 62.821 62.821 62.537 0.284 RESID 866 (P): CB 31.991 31.991 32.537 -0.546 RESID 867 (Y): N 122.454 122.454 122.504 -0.050 RESID 867 (Y): HA 4.155 4.155 4.678 -0.523 RESID 867 (Y): CA 56.951 56.951 57.821 -0.870 RESID 867 (Y): CB 43.347 43.347 41.425 1.922 RESID 867 (Y): H 8.127 8.127 8.174 -0.047 RESID 869 (G): N 105.881 105.881 109.571 -3.690 RESID 869 (G): CA 45.090 45.090 42.907 2.183 RESID 869 (G): H 5.440 5.440 6.413 -0.973 RESID 870 (P): HA 4.361 4.361 4.340 0.021 RESID 870 (P): CA 64.841 64.841 64.631 0.210 RESID 870 (P): CB 31.630 31.630 31.912 -0.282 RESID 871 (D): N 116.217 116.217 119.438 -3.221 RESID 871 (D): HA 4.636 4.636 4.928 -0.292 RESID 871 (D): CA 52.950 52.950 53.914 -0.964 RESID 871 (D): CB 39.150 39.150 41.067 -1.917 RESID 871 (D): H 9.263 9.263 8.122 1.141 RESID 872 (S): N 112.352 112.352 114.969 -2.617 RESID 872 (S): HA 3.530 3.530 4.386 -0.856 RESID 872 (S): CA 59.184 59.184 58.962 0.222 RESID 872 (S): CB 63.286 63.286 64.404 -1.118 RESID 872 (S): H 7.487 7.487 7.633 -0.146 RESID 873 (V): N 113.588 113.588 113.219 0.369 RESID 873 (V): HA 4.753 4.753 4.695 0.058 RESID 873 (V): CA 58.068 58.068 57.992 0.076 RESID 873 (V): CB 32.917 32.917 33.760 -0.843 RESID 873 (V): H 6.411 6.411 8.058 -1.647 RESID 874 (P): HA 4.330 4.330 4.416 -0.086 RESID 874 (P): CA 64.310 64.310 64.368 -0.058 RESID 874 (P): CB 31.623 31.623 31.504 0.119 RESID 875 (G): N 112.109 112.109 107.516 4.593 RESID 875 (G): CA 45.492 45.492 43.629 1.863 RESID 875 (G): H 8.798 8.798 7.925 0.874 RESID 876 (A): N 120.267 120.267 124.112 -3.845 RESID 876 (A): HA 4.137 4.137 5.333 -1.196 RESID 876 (A): CA 53.263 53.263 50.723 2.540 RESID 876 (A): CB 20.554 20.554 21.149 -0.595 RESID 876 (A): H 7.762 7.762 7.683 0.079 RESID 877 (L): N 125.696 125.696 122.456 3.240 RESID 877 (L): HA 4.804 4.804 5.016 -0.212 RESID 877 (L): CA 54.292 54.292 54.001 0.291 RESID 877 (L): CB 44.841 44.841 46.737 -1.896 RESID 877 (L): H 9.598 9.598 9.379 0.219 RESID 878 (D): N 119.836 119.836 122.554 -2.718 RESID 878 (D): HA 4.919 4.919 5.084 -0.165 RESID 878 (D): CA 52.130 52.130 52.889 -0.759 RESID 878 (D): CB 40.798 40.798 42.339 -1.541 RESID 878 (D): H 9.028 9.028 8.634 0.394 RESID 879 (Y): N 126.600 126.600 125.482 1.118 RESID 879 (Y): HA 4.618 4.618 4.303 0.315 RESID 879 (Y): CA 59.557 59.557 59.869 -0.312 RESID 879 (Y): CB 37.524 37.524 38.215 -0.691 RESID 879 (Y): H 7.454 7.454 8.212 -0.758 RESID 880 (M): N 119.910 119.910 118.950 0.960 RESID 880 (M): HA 4.619 4.619 3.705 0.914 RESID 880 (M): CA 56.205 56.205 56.921 -0.716 RESID 880 (M): CB 32.338 32.338 31.268 1.069 RESID 880 (M): H 7.620 7.620 7.536 0.084 RESID 881 (S): N 114.353 114.353 114.063 0.290 RESID 881 (S): HA 4.501 4.501 4.410 0.091 RESID 881 (S): CA 58.957 58.957 59.139 -0.182 RESID 881 (S): CB 64.284 64.284 62.575 1.709 RESID 881 (S): H 7.721 7.721 7.874 -0.153 RESID 882 (F): N 122.746 122.746 123.686 -0.940 RESID 882 (F): HA 4.749 4.749 4.686 0.063 RESID 882 (F): CA 59.451 59.451 60.074 -0.623 RESID 882 (F): CB 40.296 40.296 38.833 1.463 RESID 882 (F): H 7.386 7.386 7.675 -0.289 RESID 883 (S): N 120.214 120.214 112.415 7.799 RESID 883 (S): HA 4.338 4.338 3.843 0.495 RESID 883 (S): CA 57.455 57.455 60.015 -2.560 RESID 883 (S): CB 64.684 64.684 62.913 1.772 RESID 883 (S): H 7.464 7.464 8.414 -0.950 RESID 884 (T): N 110.671 110.671 109.145 1.526 RESID 884 (T): HA 4.008 4.008 4.431 -0.423 RESID 884 (T): CA 63.367 63.367 61.814 1.553 RESID 884 (T): CB 69.088 69.088 69.994 -0.906 RESID 884 (T): H 7.993 7.993 7.690 0.303 RESID 885 (A): N 125.453 125.453 124.073 1.380 RESID 885 (A): HA 4.270 4.270 4.678 -0.408 RESID 885 (A): CA 52.160 52.160 52.123 0.037 RESID 885 (A): CB 19.310 19.310 20.950 -1.639 RESID 885 (A): H 7.905 7.905 7.627 0.278 RESID 886 (L): N 120.791 120.791 118.274 2.517 RESID 886 (L): HA 4.047 4.047 5.195 -1.148 RESID 886 (L): CA 55.496 55.496 54.529 0.967 RESID 886 (L): CB 42.339 42.339 45.217 -2.878 RESID 886 (L): H 8.087 8.087 8.306 -0.219 RESID 887 (Y): N 121.620 121.620 116.954 4.666 RESID 887 (Y): HA 4.403 4.403 5.016 -0.613 RESID 887 (Y): CA 58.794 58.794 57.376 1.418 RESID 887 (Y): CB 38.621 38.621 38.875 -0.254 RESID 887 (Y): H 8.272 8.272 8.701 -0.429 RESID 888 (G): N 112.443 112.443 110.373 2.070 RESID 888 (G): CA 45.195 45.195 43.864 1.331 RESID 888 (G): H 8.087 8.087 7.576 0.511 RESID 889 (E): N 120.272 120.272 119.665 0.607 RESID 889 (E): HA 4.295 4.295 4.581 -0.286 RESID 889 (E): CA 56.593 56.593 55.547 1.046 RESID 889 (E): CB 30.601 30.601 31.951 -1.350 RESID 889 (E): H 7.991 7.991 8.398 -0.407 RESID 890 (S): N 116.330 116.330 114.409 1.921 RESID 890 (S): HA 4.452 4.452 4.724 -0.272 RESID 890 (S): CA 58.334 58.334 59.482 -1.148 RESID 890 (S): CB 64.174 64.174 63.789 0.385 RESID 890 (S): H 8.325 8.325 8.657 -0.332 RESID 891 (D): N 122.987 122.987 121.543 1.444 RESID 891 (D): HA 4.652 4.652 4.798 -0.146 RESID 891 (D): CA 54.534 54.534 54.123 0.411 RESID 891 (D): CB 40.981 40.981 40.351 0.630 RESID 891 (D): H 8.387 8.387 8.515 -0.128 N HA C CA CB H RESID 744 (S): -0.692 -0.176 ----- 0.626 0.664 0.384 RESID 745 (Q): 0.726 -0.161 ----- -0.229 -0.075 0.198 RESID 746 (E): 1.396 -0.092 ----- 1.467 0.229 -0.114 RESID 747 (Q): 0.568 -0.519 ----- -0.156 -0.395 0.173 RESID 748 (M): 1.527 -0.284 ----- -0.960 -1.290 0.386 RESID 749 (N): -1.953 0.054 ----- -0.847 -0.532 0.302 RESID 750 (E): 2.507 0.161 ----- 0.857 0.358 -0.091 RESID 751 (F): -1.428 0.671 ----- -3.793 -1.451 0.242 RESID 752 (R): 0.885 -0.134 ----- -3.049 0.234 0.398 RESID 753 (A): -1.022 0.012 ----- 0.320 -0.246 -0.323 RESID 754 (S): -0.475 0.146 ----- 0.250 -0.078 -0.147 RESID 755 (F): -0.876 -0.302 ----- 2.021 1.007 0.248 RESID 756 (N): -3.650 0.762 ----- 0.531 -0.600 0.675 RESID 757 (H): 0.317 -0.177 ----- 0.021 -0.049 0.019 RESID 758 (F): -1.407 -0.332 ----- 0.507 0.178 -0.736 RESID 759 (D): 2.021 -0.126 ----- 0.138 -0.346 -1.022 RESID 760 (R): 1.233 -0.012 ----- 1.468 -0.027 0.087 RESID 761 (D): -2.571 -0.062 ----- -1.235 -1.744 0.800 RESID 762 (H): 1.345 -0.127 ----- -0.235 -0.235 0.157 RESID 763 (S): 2.280 0.145 ----- 0.165 0.909 1.275 RESID 764 (G): 8.351 ----- ----- 0.109 ----- 1.764 RESID 765 (T): -0.436 0.001 ----- -1.412 0.970 0.554 RESID 766 (L): -1.996 0.110 ----- -0.459 -1.472 0.028 RESID 767 (G): 1.299 ----- ----- 0.361 ----- -0.735 RESID 768 (P): ----- -0.149 ----- 1.564 0.039 ----- RESID 769 (E): -5.085 0.067 ----- 0.313 -0.386 -0.211 RESID 770 (E): 0.438 -0.105 ----- 0.202 0.703 -0.259 RESID 771 (F): 0.891 0.139 ----- -1.147 -0.129 0.418 RESID 772 (K): -0.086 -0.769 ----- 1.021 -0.562 0.782 RESID 773 (A): -2.841 -0.358 ----- 0.549 -0.400 -0.804 RESID 774 (C): 4.119 0.207 ----- -0.459 -0.657 0.163 RESID 775 (L): -0.022 0.310 ----- 0.846 -0.866 1.243 RESID 776 (I): 3.625 0.148 ----- 1.100 0.679 1.020 RESID 777 (S): 4.851 0.146 ----- 0.912 -0.056 0.710 RESID 778 (L): 3.490 0.140 ----- -0.396 -0.474 -0.063 RESID 779 (G): 1.468 ----- ----- 0.633 ----- 0.491 RESID 780 (Y): 1.030 -0.353 ----- 2.182 -1.110 0.354 RESID 781 (D): 2.551 0.046 ----- -0.256 0.312 -0.159 RESID 782 (I): 2.242 -0.027 ----- -1.315 0.532 -0.620 RESID 783 (G): -2.107 ----- ----- -0.786 ----- -0.320 RESID 784 (N): 1.334 0.553 ----- -2.191 -0.640 -0.163 RESID 785 (D): 2.201 -0.147 ----- 0.398 -2.086 0.078 RESID 786 (P): ----- -0.099 ----- 1.338 -0.229 ----- RESID 787 (Q): 0.325 -0.140 ----- 1.524 -0.513 -0.198 RESID 788 (G): 4.690 ----- ----- 0.581 ----- -0.307 RESID 789 (E): -0.722 0.035 ----- -0.453 0.131 0.489 RESID 790 (A): 2.350 0.123 ----- -0.307 -0.576 0.327 RESID 791 (E): 4.444 0.473 ----- 1.015 -1.335 0.482 RESID 792 (F): -2.514 -0.078 ----- 1.007 -0.713 0.154 RESID 793 (A): -2.222 0.321 ----- -0.066 -0.564 -0.184 RESID 794 (R): 4.483 -0.110 ----- 1.325 0.173 0.756 RESID 795 (I): 0.534 -0.123 ----- 1.260 0.511 0.666 RESID 796 (M): 1.462 0.234 ----- -2.849 -2.256 0.284 RESID 797 (S): 0.016 -0.112 ----- -0.397 0.067 0.147 RESID 798 (I): 0.671 -0.126 ----- 0.146 0.013 -0.277 RESID 799 (V): -1.229 0.217 ----- -0.491 -0.075 -0.026 RESID 800 (D): 0.079 0.221 ----- 0.046 -0.197 0.557 RESID 801 (P): ----- -0.276 ----- 0.962 -0.386 ----- RESID 802 (N): -1.065 0.125 ----- 0.116 -0.612 1.038 RESID 803 (R): 1.797 -0.298 ----- 0.519 -0.364 0.205 RESID 804 (L): 2.830 0.006 ----- 0.253 0.610 1.501 RESID 805 (G): 4.110 ----- ----- -0.155 ----- 1.879 RESID 806 (V): -2.421 -0.477 ----- -0.557 0.714 -0.586 RESID 807 (V): 3.641 -0.273 ----- 1.190 -2.798 0.309 RESID 808 (T): -1.774 -0.096 ----- 3.528 -1.404 -0.077 RESID 809 (F): -1.866 -0.949 ----- -0.574 -0.433 0.254 RESID 810 (Q): -1.400 -0.045 ----- 0.680 0.450 0.315 RESID 811 (A): -1.450 0.161 ----- 0.542 0.617 0.301 RESID 812 (F): 2.908 0.318 ----- 1.144 0.379 0.409 RESID 813 (I): 1.139 0.516 ----- -0.592 -0.019 1.891 RESID 814 (D): 3.797 0.039 ----- 0.512 -0.404 1.186 RESID 815 (F): 4.941 -0.376 ----- 2.070 0.931 0.885 RESID 816 (M): -3.665 -0.441 ----- -1.405 -0.877 0.982 RESID 817 (S): -1.455 0.136 ----- -0.554 0.310 0.354 RESID 818 (R): 2.230 -0.055 ----- -1.023 0.489 -0.532 RESID 819 (E): 3.150 -0.221 ----- -0.528 0.412 0.159 RESID 820 (T): -1.276 -0.008 ----- -1.538 0.621 0.293 RESID 821 (A): 2.855 0.064 ----- 0.926 1.982 0.682 RESID 822 (D): -1.480 0.106 ----- -0.772 -0.329 -0.053 RESID 823 (T): 2.620 -0.287 ----- 2.142 -1.784 0.800 RESID 824 (D): 4.593 -0.134 ----- 1.381 -1.036 0.019 RESID 825 (T): 5.091 0.240 ----- -2.288 0.778 -0.420 RESID 826 (A): 2.166 -0.305 ----- 0.816 -0.717 0.207 RESID 827 (D): -1.664 0.074 ----- -1.031 -0.103 -0.252 RESID 828 (Q): 2.556 0.120 ----- -0.848 0.198 0.205 RESID 829 (V): 1.529 -0.259 ----- 1.967 -0.201 0.688 RESID 830 (M): -1.314 -0.439 ----- -1.193 -0.545 -0.379 RESID 831 (A): -0.094 0.073 ----- -0.770 -0.021 -0.612 RESID 832 (S): -0.503 0.045 ----- 0.116 -0.274 0.463 RESID 833 (F): 1.233 0.111 ----- -1.091 0.022 0.356 RESID 834 (K): -1.169 -0.262 ----- -0.107 -0.083 -0.572 RESID 835 (I): 0.860 -0.010 ----- -0.526 -0.425 -0.048 RESID 836 (L): 3.451 -0.308 ----- 0.141 0.889 0.269 RESID 837 (A): -2.416 -0.273 ----- 0.089 1.621 -0.503 RESID 838 (G): -0.828 ----- ----- 0.160 ----- -0.434 RESID 839 (D): 1.945 0.014 ----- -0.955 -0.734 0.912 RESID 840 (K): 1.309 -0.336 ----- 1.211 -1.480 -0.401 RESID 841 (N): -0.226 -0.312 ----- 0.461 0.250 -0.152 RESID 842 (Y): -2.223 0.052 ----- -1.772 1.553 -0.690 RESID 843 (I): -2.195 0.642 ----- 0.263 0.862 -0.211 RESID 844 (T): 0.118 0.315 ----- 0.183 0.590 1.413 RESID 845 (M): 0.624 -0.146 ----- -0.131 0.825 -0.243 RESID 846 (D): -2.264 -0.076 ----- 0.086 0.412 -0.063 RESID 847 (E): 1.462 -0.221 ----- 0.916 0.059 0.181 RESID 848 (L): 0.750 -0.378 ----- 0.739 1.107 -0.271 RESID 849 (R): -4.559 -0.328 ----- 0.552 0.007 0.216 RESID 850 (R): -0.237 0.052 ----- -0.226 1.440 0.083 RESID 851 (E): -3.506 0.114 ----- -1.240 0.934 -0.031 RESID 852 (L): -0.764 0.099 ----- 0.213 0.523 0.271 RESID 854 (P): ----- -0.282 ----- 3.737 0.028 ----- RESID 855 (D): -3.569 0.026 ----- -0.217 -0.815 0.174 RESID 856 (Q): 2.756 0.306 ----- -0.101 1.498 -0.935 RESID 857 (A): 1.193 -0.189 ----- 0.630 -0.200 0.806 RESID 858 (E): -5.156 0.009 ----- -0.952 -0.964 0.402 RESID 859 (Y): 1.841 -0.126 ----- 0.034 0.739 -0.786 RESID 860 (C): -1.350 0.218 ----- 0.422 -0.073 0.095 RESID 861 (I): -0.039 -0.235 ----- 0.478 1.089 0.192 RESID 862 (A): -2.263 0.154 ----- 0.037 0.309 -0.188 RESID 863 (R): 1.146 0.066 ----- 0.504 0.078 0.083 RESID 864 (M): -1.370 0.304 ----- -0.121 2.562 -0.143 RESID 865 (A): 2.196 -1.212 ----- 0.709 -0.444 0.135 RESID 866 (P): ----- -0.025 ----- 0.284 -0.546 ----- RESID 867 (Y): -0.050 -0.523 ----- -0.870 1.922 -0.047 RESID 869 (G): -3.690 ----- ----- 2.183 ----- -0.973 RESID 870 (P): ----- 0.021 ----- 0.210 -0.282 ----- RESID 871 (D): -3.221 -0.292 ----- -0.964 -1.917 1.141 RESID 872 (S): -2.617 -0.856 ----- 0.222 -1.118 -0.146 RESID 873 (V): 0.369 0.058 ----- 0.076 -0.843 -1.647 RESID 874 (P): ----- -0.086 ----- -0.058 0.119 ----- RESID 875 (G): 4.593 ----- ----- 1.863 ----- 0.874 RESID 876 (A): -3.845 -1.196 ----- 2.540 -0.595 0.079 RESID 877 (L): 3.240 -0.212 ----- 0.291 -1.896 0.219 RESID 878 (D): -2.718 -0.165 ----- -0.759 -1.541 0.394 RESID 879 (Y): 1.118 0.315 ----- -0.312 -0.691 -0.758 RESID 880 (M): 0.960 0.914 ----- -0.716 1.069 0.084 RESID 881 (S): 0.290 0.091 ----- -0.182 1.709 -0.153 RESID 882 (F): -0.940 0.063 ----- -0.623 1.463 -0.289 RESID 883 (S): 7.799 0.495 ----- -2.560 1.772 -0.950 RESID 884 (T): 1.526 -0.423 ----- 1.553 -0.906 0.303 RESID 885 (A): 1.380 -0.408 ----- 0.037 -1.639 0.278 RESID 886 (L): 2.517 -1.148 ----- 0.967 -2.878 -0.219 RESID 887 (Y): 4.666 -0.613 ----- 1.418 -0.254 -0.429 RESID 888 (G): 2.070 ----- ----- 1.331 ----- 0.511 RESID 889 (E): 0.607 -0.286 ----- 1.046 -1.350 -0.407 RESID 890 (S): 1.921 -0.272 ----- -1.148 0.385 -0.332 RESID 891 (D): 1.444 -0.146 ----- 0.411 0.630 -0.128 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 140 Average Difference: -0.502 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 157 Average Difference: 0.059 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 147 Average Difference: -0.120 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 137 Average Difference: 0.090 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 140 Average Difference: -0.144 +/- 0.588 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 124.601 -2.516 RESID 743 (I): HA 4.356 4.356 4.161 0.195 RESID 743 (I): CA 60.624 60.624 61.784 -1.160 RESID 743 (I): CB 39.023 39.023 37.921 1.102 RESID 743 (I): H 8.122 8.122 7.400 0.722 RESID 744 (S): N 123.378 123.378 122.627 0.751 RESID 744 (S): HA 4.472 4.472 4.637 -0.165 RESID 744 (S): CA 57.581 57.581 57.196 0.385 RESID 744 (S): CB 65.276 65.276 64.829 0.447 RESID 744 (S): H 8.844 8.844 8.286 0.558 RESID 745 (Q): N 121.612 121.612 121.355 0.257 RESID 745 (Q): HA 3.978 3.978 4.137 -0.159 RESID 745 (Q): CA 58.887 58.887 58.995 -0.108 RESID 745 (Q): CB 28.526 28.526 28.434 0.091 RESID 745 (Q): H 9.035 9.035 8.910 0.125 RESID 746 (E): N 118.618 118.618 116.757 1.861 RESID 746 (E): HA 4.034 4.034 4.103 -0.069 RESID 746 (E): CA 60.297 60.297 58.879 1.418 RESID 746 (E): CB 28.944 28.944 28.752 0.192 RESID 746 (E): H 8.718 8.718 8.872 -0.154 RESID 747 (Q): N 120.436 120.436 119.934 0.502 RESID 747 (Q): HA 3.824 3.824 4.341 -0.517 RESID 747 (Q): CA 58.504 58.504 58.659 -0.155 RESID 747 (Q): CB 28.955 28.955 29.369 -0.414 RESID 747 (Q): H 7.821 7.821 7.717 0.104 RESID 748 (M): N 119.174 119.174 117.547 1.627 RESID 748 (M): HA 4.228 4.228 4.510 -0.282 RESID 748 (M): CA 58.305 58.305 59.260 -0.955 RESID 748 (M): CB 30.922 30.922 32.199 -1.276 RESID 748 (M): H 8.477 8.477 8.229 0.248 RESID 749 (N): N 117.610 117.610 119.610 -2.000 RESID 749 (N): HA 4.505 4.505 4.449 0.056 RESID 749 (N): CA 55.962 55.962 56.796 -0.834 RESID 749 (N): CB 37.905 37.905 38.428 -0.524 RESID 749 (N): H 8.302 8.302 8.029 0.273 RESID 750 (E): N 122.737 122.737 120.165 2.572 RESID 750 (E): HA 4.246 4.246 4.080 0.166 RESID 750 (E): CA 59.525 59.525 58.681 0.844 RESID 750 (E): CB 29.409 29.409 29.019 0.390 RESID 750 (E): H 7.789 7.789 7.905 -0.116 RESID 751 (F): N 120.358 120.358 121.604 -1.246 RESID 751 (F): HA 4.978 4.978 4.590 0.388 RESID 751 (F): CA 58.643 58.643 61.651 -3.008 RESID 751 (F): CB 37.478 37.478 38.942 -1.464 RESID 751 (F): H 8.772 8.772 8.575 0.197 RESID 752 (R): N 120.173 120.173 119.606 0.567 RESID 752 (R): HA 4.147 4.147 4.248 -0.101 RESID 752 (R): CA 56.801 56.801 59.870 -3.069 RESID 752 (R): CB 30.362 30.362 30.078 0.283 RESID 752 (R): H 8.990 8.990 8.618 0.372 RESID 753 (A): N 120.965 120.965 121.864 -0.899 RESID 753 (A): HA 4.255 4.255 4.243 0.012 RESID 753 (A): CA 55.425 55.425 55.257 0.168 RESID 753 (A): CB 18.012 18.012 18.287 -0.275 RESID 753 (A): H 8.136 8.136 8.385 -0.249 RESID 754 (S): N 115.350 115.350 115.608 -0.258 RESID 754 (S): HA 4.451 4.451 4.341 0.110 RESID 754 (S): CA 63.045 63.045 61.695 1.350 RESID 754 (S): CB 63.111 63.111 63.403 -0.292 RESID 754 (S): H 8.366 8.366 8.559 -0.193 RESID 755 (F): N 121.902 121.902 123.732 -1.830 RESID 755 (F): HA 3.986 3.986 4.312 -0.326 RESID 755 (F): CA 62.353 62.353 60.676 1.677 RESID 755 (F): CB 40.165 40.165 39.098 1.067 RESID 755 (F): H 8.498 8.498 8.287 0.211 RESID 756 (N): N 114.071 114.071 117.811 -3.740 RESID 756 (N): HA 4.530 4.530 3.724 0.806 RESID 756 (N): CA 55.804 55.804 55.218 0.586 RESID 756 (N): CB 37.933 37.933 38.515 -0.582 RESID 756 (N): H 8.722 8.722 8.011 0.711 RESID 757 (H): N 119.524 119.524 119.231 0.293 RESID 757 (H): HA 4.122 4.122 4.276 -0.154 RESID 757 (H): CA 59.470 59.470 59.184 0.287 RESID 757 (H): CB 30.047 30.047 29.994 0.053 RESID 757 (H): H 8.027 8.027 8.066 -0.039 RESID 758 (F): N 113.439 113.439 115.803 -2.364 RESID 758 (F): HA 4.107 4.107 4.450 -0.343 RESID 758 (F): CA 60.068 60.068 59.913 0.155 RESID 758 (F): CB 39.988 39.988 40.132 -0.144 RESID 758 (F): H 7.322 7.322 7.990 -0.668 RESID 759 (D): N 121.632 121.632 119.237 2.395 RESID 759 (D): HA 4.616 4.616 4.732 -0.116 RESID 759 (D): CA 52.608 52.608 52.454 0.154 RESID 759 (D): CB 38.681 38.681 39.164 -0.483 RESID 759 (D): H 7.439 7.439 8.437 -0.998 RESID 760 (R): N 123.429 123.429 122.250 1.179 RESID 760 (R): HA 3.825 3.825 3.894 -0.069 RESID 760 (R): CA 58.631 58.631 57.127 1.504 RESID 760 (R): CB 30.073 30.073 30.146 -0.073 RESID 760 (R): H 7.797 7.797 7.722 0.075 RESID 761 (D): N 115.027 115.027 117.696 -2.669 RESID 761 (D): HA 4.481 4.481 4.619 -0.138 RESID 761 (D): CA 52.478 52.478 53.720 -1.242 RESID 761 (D): CB 39.500 39.500 41.300 -1.800 RESID 761 (D): H 8.470 8.470 7.646 0.824 RESID 762 (H): N 117.442 117.442 116.637 0.805 RESID 762 (H): HA 4.237 4.237 4.370 -0.133 RESID 762 (H): CA 56.493 56.493 56.754 -0.261 RESID 762 (H): CB 26.581 26.581 27.201 -0.620 RESID 762 (H): H 7.716 7.716 7.497 0.219 RESID 763 (S): N 117.624 117.624 115.561 2.063 RESID 763 (S): HA 4.441 4.441 4.325 0.116 RESID 763 (S): CA 59.706 59.706 60.052 -0.346 RESID 763 (S): CB 65.228 65.228 64.443 0.785 RESID 763 (S): H 9.708 9.708 8.478 1.230 RESID 764 (G): N 117.320 117.320 110.403 6.917 RESID 764 (G): CA 45.759 45.759 45.746 0.013 RESID 764 (G): H 11.185 11.185 9.408 1.777 RESID 765 (T): N 110.392 110.392 111.003 -0.611 RESID 765 (T): HA 5.197 5.197 5.256 -0.059 RESID 765 (T): CA 59.125 59.125 60.412 -1.287 RESID 765 (T): CB 73.022 73.022 72.088 0.934 RESID 765 (T): H 7.972 7.972 7.467 0.505 RESID 766 (L): N 117.658 117.658 119.007 -1.349 RESID 766 (L): HA 4.824 4.824 4.658 0.166 RESID 766 (L): CA 52.752 52.752 53.067 -0.315 RESID 766 (L): CB 45.213 45.213 46.754 -1.541 RESID 766 (L): H 8.589 8.589 8.501 0.088 RESID 767 (G): N 108.644 108.644 107.179 1.465 RESID 767 (G): CA 43.936 43.936 43.281 0.655 RESID 767 (G): H 8.601 8.601 8.159 0.442 RESID 768 (P): HA 4.281 4.281 4.432 -0.151 RESID 768 (P): CA 66.873 66.873 65.459 1.414 RESID 768 (P): CB 32.191 32.191 32.186 0.005 RESID 769 (E): N 115.170 115.170 118.358 -3.188 RESID 769 (E): HA 3.932 3.932 3.918 0.014 RESID 769 (E): CA 59.773 59.773 59.547 0.226 RESID 769 (E): CB 28.828 28.828 28.930 -0.102 RESID 769 (E): H 8.649 8.649 8.763 -0.114 RESID 770 (E): N 121.294 121.294 120.622 0.672 RESID 770 (E): HA 4.113 4.113 4.222 -0.109 RESID 770 (E): CA 59.618 59.618 59.861 -0.243 RESID 770 (E): CB 30.303 30.303 29.334 0.969 RESID 770 (E): H 7.846 7.846 8.642 -0.796 RESID 771 (F): N 119.292 119.292 118.379 0.913 RESID 771 (F): HA 4.242 4.242 4.098 0.144 RESID 771 (F): CA 59.104 59.104 59.751 -0.647 RESID 771 (F): CB 38.726 38.726 38.929 -0.203 RESID 771 (F): H 8.876 8.876 8.284 0.592 RESID 772 (K): N 120.139 120.139 120.313 -0.174 RESID 772 (K): HA 3.176 3.176 3.978 -0.802 RESID 772 (K): CA 60.485 60.485 59.342 1.143 RESID 772 (K): CB 31.684 31.684 32.259 -0.575 RESID 772 (K): H 8.404 8.404 7.579 0.825 RESID 773 (A): N 118.856 118.856 122.422 -3.566 RESID 773 (A): HA 3.792 3.792 4.105 -0.313 RESID 773 (A): CA 54.967 54.967 54.485 0.482 RESID 773 (A): CB 17.946 17.946 18.191 -0.245 RESID 773 (A): H 7.180 7.180 8.431 -1.251 RESID 774 (C): N 121.600 121.600 116.018 5.582 RESID 774 (C): HA 3.186 3.186 2.952 0.234 RESID 774 (C): CA 61.579 61.579 60.676 0.903 RESID 774 (C): CB 26.030 26.030 25.564 0.466 RESID 774 (C): H 7.731 7.731 7.480 0.251 RESID 775 (L): N 120.029 120.029 118.681 1.348 RESID 775 (L): HA 3.839 3.839 3.619 0.220 RESID 775 (L): CA 58.349 58.349 57.083 1.266 RESID 775 (L): CB 40.528 40.528 41.206 -0.678 RESID 775 (L): H 8.353 8.353 6.925 1.428 RESID 776 (I): N 121.900 121.900 119.789 2.111 RESID 776 (I): HA 4.229 4.229 4.160 0.069 RESID 776 (I): CA 65.523 65.523 64.537 0.986 RESID 776 (I): CB 38.261 38.261 37.464 0.797 RESID 776 (I): H 8.405 8.405 8.051 0.354 RESID 777 (S): N 119.490 119.490 115.576 3.914 RESID 777 (S): HA 4.435 4.435 4.266 0.169 RESID 777 (S): CA 61.843 61.843 61.365 0.478 RESID 777 (S): CB 62.953 62.953 62.908 0.045 RESID 777 (S): H 8.144 8.144 8.043 0.101 RESID 778 (L): N 122.142 122.142 118.532 3.610 RESID 778 (L): HA 4.642 4.642 4.513 0.129 RESID 778 (L): CA 55.077 55.077 55.213 -0.136 RESID 778 (L): CB 42.620 42.620 42.993 -0.373 RESID 778 (L): H 7.644 7.644 7.751 -0.107 RESID 779 (G): N 106.613 106.613 105.802 0.811 RESID 779 (G): CA 45.150 45.150 44.567 0.583 RESID 779 (G): H 7.982 7.982 7.670 0.312 RESID 780 (Y): N 121.620 121.620 120.133 1.487 RESID 780 (Y): HA 4.165 4.165 4.575 -0.410 RESID 780 (Y): CA 59.373 59.373 56.902 2.471 RESID 780 (Y): CB 38.394 38.394 39.838 -1.444 RESID 780 (Y): H 8.174 8.174 7.785 0.389 RESID 781 (D): N 124.225 124.225 120.824 3.401 RESID 781 (D): HA 4.689 4.689 4.661 0.028 RESID 781 (D): CA 53.565 53.565 53.729 -0.164 RESID 781 (D): CB 40.115 40.115 40.125 -0.010 RESID 781 (D): H 8.650 8.650 8.805 -0.155 RESID 782 (I): N 123.492 123.492 120.596 2.896 RESID 782 (I): HA 4.249 4.249 4.279 -0.030 RESID 782 (I): CA 59.490 59.490 60.842 -1.352 RESID 782 (I): CB 38.425 38.425 36.844 1.581 RESID 782 (I): H 7.300 7.300 7.852 -0.552 RESID 783 (G): N 113.404 113.404 112.699 0.705 RESID 783 (G): CA 44.630 44.630 45.272 -0.641 RESID 783 (G): H 8.345 8.345 7.579 0.766 RESID 784 (N): N 119.115 119.115 117.455 1.660 RESID 784 (N): HA 4.928 4.928 4.634 0.294 RESID 784 (N): CA 52.055 52.055 53.247 -1.192 RESID 784 (N): CB 37.467 37.467 38.910 -1.443 RESID 784 (N): H 8.476 8.476 8.611 -0.135 RESID 785 (D): N 119.675 119.675 120.752 -1.077 RESID 785 (D): HA 4.820 4.820 4.722 0.098 RESID 785 (D): CA 52.365 52.365 52.634 -0.269 RESID 785 (D): CB 39.736 39.736 41.127 -1.391 RESID 785 (D): H 8.081 8.081 7.747 0.334 RESID 786 (P): HA 4.306 4.306 4.255 0.051 RESID 786 (P): CA 66.213 66.213 65.014 1.198 RESID 786 (P): CB 31.980 31.980 32.185 -0.205 RESID 787 (Q): N 118.154 118.154 119.248 -1.094 RESID 787 (Q): HA 4.178 4.178 4.197 -0.019 RESID 787 (Q): CA 59.433 59.433 58.896 0.537 RESID 787 (Q): CB 27.668 27.668 27.014 0.654 RESID 787 (Q): H 8.413 8.413 8.469 -0.056 RESID 788 (G): N 113.343 113.343 109.712 3.631 RESID 788 (G): CA 47.451 47.451 46.652 0.799 RESID 788 (G): H 8.644 8.644 8.521 0.123 RESID 789 (E): N 121.232 121.232 122.090 -0.858 RESID 789 (E): HA 4.161 4.161 4.044 0.117 RESID 789 (E): CA 59.433 59.433 59.679 -0.246 RESID 789 (E): CB 29.641 29.641 29.567 0.074 RESID 789 (E): H 8.539 8.539 8.380 0.159 RESID 790 (A): N 122.805 122.805 121.199 1.606 RESID 790 (A): HA 4.273 4.273 4.138 0.135 RESID 790 (A): CA 54.948 54.948 55.115 -0.167 RESID 790 (A): CB 17.901 17.901 18.454 -0.553 RESID 790 (A): H 8.035 8.035 7.640 0.395 RESID 791 (E): N 122.504 122.504 117.356 5.148 RESID 791 (E): HA 4.749 4.749 4.181 0.568 RESID 791 (E): CA 58.467 58.467 57.652 0.815 RESID 791 (E): CB 28.579 28.579 29.731 -1.152 RESID 791 (E): H 8.309 8.309 7.868 0.441 RESID 792 (F): N 119.966 119.966 122.601 -2.635 RESID 792 (F): HA 4.198 4.198 4.274 -0.076 RESID 792 (F): CA 61.619 61.619 60.528 1.091 RESID 792 (F): CB 38.465 38.465 39.100 -0.635 RESID 792 (F): H 8.835 8.835 8.565 0.270 RESID 793 (A): N 119.978 119.978 122.246 -2.268 RESID 793 (A): HA 3.906 3.906 3.603 0.303 RESID 793 (A): CA 55.020 55.020 55.042 -0.022 RESID 793 (A): CB 17.636 17.636 18.050 -0.414 RESID 793 (A): H 8.147 8.147 8.117 0.030 RESID 794 (R): N 121.286 121.286 117.740 3.546 RESID 794 (R): HA 3.937 3.937 4.007 -0.070 RESID 794 (R): CA 59.636 59.636 58.783 0.853 RESID 794 (R): CB 30.257 30.257 29.896 0.361 RESID 794 (R): H 7.953 7.953 7.578 0.375 RESID 795 (I): N 121.594 121.594 120.692 0.902 RESID 795 (I): HA 3.311 3.311 3.422 -0.111 RESID 795 (I): CA 66.176 66.176 65.103 1.073 RESID 795 (I): CB 38.334 38.334 37.843 0.491 RESID 795 (I): H 8.091 8.091 7.089 1.002 RESID 796 (M): N 118.593 118.593 116.802 1.791 RESID 796 (M): HA 4.266 4.266 4.045 0.221 RESID 796 (M): CA 56.204 56.204 58.825 -2.621 RESID 796 (M): CB 29.453 29.453 31.798 -2.345 RESID 796 (M): H 8.543 8.543 8.111 0.432 RESID 797 (S): N 114.792 114.792 114.120 0.672 RESID 797 (S): HA 4.131 4.131 4.311 -0.180 RESID 797 (S): CA 61.233 61.233 61.235 -0.002 RESID 797 (S): CB 63.017 63.017 63.234 -0.217 RESID 797 (S): H 7.740 7.740 7.337 0.403 RESID 798 (I): N 121.041 121.041 120.530 0.511 RESID 798 (I): HA 3.869 3.869 3.982 -0.113 RESID 798 (I): CA 63.939 63.939 64.028 -0.089 RESID 798 (I): CB 38.891 38.891 38.998 -0.107 RESID 798 (I): H 7.352 7.352 7.591 -0.239 RESID 799 (V): N 110.418 110.418 111.562 -1.144 RESID 799 (V): HA 4.211 4.211 4.016 0.195 RESID 799 (V): CA 63.184 63.184 63.541 -0.357 RESID 799 (V): CB 32.410 32.410 32.531 -0.121 RESID 799 (V): H 7.806 7.806 7.889 -0.083 RESID 800 (D): N 119.703 119.703 116.931 2.772 RESID 800 (D): HA 5.257 5.257 4.945 0.312 RESID 800 (D): CA 51.735 51.735 51.789 -0.055 RESID 800 (D): CB 41.334 41.334 41.461 -0.127 RESID 800 (D): H 8.124 8.124 7.489 0.635 RESID 801 (P): HA 4.360 4.360 4.662 -0.302 RESID 801 (P): CA 65.035 65.035 64.176 0.859 RESID 801 (P): CB 31.897 31.897 32.161 -0.264 RESID 802 (N): N 115.156 115.156 116.254 -1.098 RESID 802 (N): HA 4.779 4.779 4.681 0.098 RESID 802 (N): CA 53.228 53.228 53.045 0.183 RESID 802 (N): CB 38.214 38.214 38.698 -0.484 RESID 802 (N): H 8.967 8.967 7.971 0.996 RESID 803 (R): N 117.568 117.568 115.539 2.029 RESID 803 (R): HA 3.849 3.849 4.150 -0.301 RESID 803 (R): CA 56.976 56.976 56.464 0.512 RESID 803 (R): CB 26.440 26.440 26.800 -0.360 RESID 803 (R): H 8.013 8.013 7.822 0.191 RESID 804 (L): N 122.899 122.899 119.907 2.992 RESID 804 (L): HA 4.212 4.212 4.199 0.013 RESID 804 (L): CA 56.161 56.161 55.947 0.214 RESID 804 (L): CB 42.888 42.888 42.232 0.656 RESID 804 (L): H 10.338 10.338 8.824 1.514 RESID 805 (G): N 110.909 110.909 106.677 4.232 RESID 805 (G): CA 45.281 45.281 45.463 -0.182 RESID 805 (G): H 10.955 10.955 9.052 1.903 RESID 806 (V): N 111.683 111.683 114.262 -2.579 RESID 806 (V): HA 4.583 4.583 5.101 -0.518 RESID 806 (V): CA 59.415 59.415 59.794 -0.379 RESID 806 (V): CB 36.303 36.303 35.656 0.647 RESID 806 (V): H 6.806 6.806 7.285 -0.479 RESID 807 (V): N 123.649 123.649 120.874 2.775 RESID 807 (V): HA 4.186 4.186 4.451 -0.265 RESID 807 (V): CA 61.680 61.680 60.589 1.091 RESID 807 (V): CB 32.903 32.903 35.489 -2.586 RESID 807 (V): H 9.156 9.156 8.873 0.283 RESID 808 (T): N 116.404 116.404 118.385 -1.981 RESID 808 (T): HA 4.782 4.782 4.849 -0.067 RESID 808 (T): CA 62.526 62.526 59.388 3.138 RESID 808 (T): CB 69.707 69.707 71.234 -1.527 RESID 808 (T): H 7.948 7.948 8.046 -0.098 RESID 809 (F): N 121.514 121.514 123.271 -1.757 RESID 809 (F): HA 3.502 3.502 4.412 -0.910 RESID 809 (F): CA 61.778 61.778 62.443 -0.665 RESID 809 (F): CB 38.435 38.435 38.878 -0.443 RESID 809 (F): H 8.528 8.528 8.062 0.466 RESID 810 (Q): N 116.869 116.869 117.853 -0.984 RESID 810 (Q): HA 3.621 3.621 3.514 0.107 RESID 810 (Q): CA 58.548 58.548 57.911 0.637 RESID 810 (Q): CB 28.397 28.397 27.880 0.517 RESID 810 (Q): H 8.638 8.638 8.137 0.501 RESID 811 (A): N 121.318 121.318 123.161 -1.843 RESID 811 (A): HA 4.148 4.148 3.947 0.201 RESID 811 (A): CA 55.089 55.089 54.726 0.363 RESID 811 (A): CB 19.240 19.240 18.628 0.612 RESID 811 (A): H 7.795 7.795 7.203 0.592 RESID 812 (F): N 119.498 119.498 116.042 3.456 RESID 812 (F): HA 4.177 4.177 3.868 0.309 RESID 812 (F): CA 60.497 60.497 59.205 1.292 RESID 812 (F): CB 39.026 39.026 38.725 0.301 RESID 812 (F): H 8.093 8.093 7.602 0.491 RESID 813 (I): N 119.554 119.554 118.961 0.593 RESID 813 (I): HA 3.145 3.145 2.613 0.532 RESID 813 (I): CA 62.176 62.176 63.004 -0.828 RESID 813 (I): CB 35.790 35.790 35.596 0.194 RESID 813 (I): H 8.316 8.316 6.262 2.054 RESID 814 (D): N 123.772 123.772 121.248 2.524 RESID 814 (D): HA 4.240 4.240 4.152 0.088 RESID 814 (D): CA 57.903 57.903 57.362 0.541 RESID 814 (D): CB 40.242 40.242 40.641 -0.399 RESID 814 (D): H 8.434 8.434 7.396 1.038 RESID 815 (F): N 121.079 121.079 114.964 6.115 RESID 815 (F): HA 4.173 4.173 4.358 -0.185 RESID 815 (F): CA 61.125 61.125 58.949 2.176 RESID 815 (F): CB 39.292 39.292 37.919 1.373 RESID 815 (F): H 7.904 7.904 6.953 0.951 RESID 816 (M): N 117.231 117.231 121.448 -4.217 RESID 816 (M): HA 3.864 3.864 4.242 -0.378 RESID 816 (M): CA 55.934 55.934 57.990 -2.056 RESID 816 (M): CB 30.451 30.451 31.193 -0.742 RESID 816 (M): H 8.270 8.270 7.279 0.991 RESID 817 (S): N 114.308 114.308 115.614 -1.306 RESID 817 (S): HA 4.209 4.209 4.206 0.003 RESID 817 (S): CA 60.410 60.410 60.973 -0.563 RESID 817 (S): CB 63.328 63.328 62.902 0.426 RESID 817 (S): H 8.100 8.100 7.751 0.349 RESID 818 (R): N 121.459 121.459 120.281 1.178 RESID 818 (R): HA 4.164 4.164 4.112 0.052 RESID 818 (R): CA 57.468 57.468 59.059 -1.591 RESID 818 (R): CB 30.385 30.385 30.309 0.076 RESID 818 (R): H 7.329 7.329 7.401 -0.072 RESID 819 (E): N 119.944 119.944 117.168 2.776 RESID 819 (E): HA 4.164 4.164 4.319 -0.155 RESID 819 (E): CA 57.468 57.468 58.212 -0.744 RESID 819 (E): CB 30.526 30.526 29.567 0.959 RESID 819 (E): H 8.059 8.059 8.464 -0.405 RESID 820 (T): N 112.658 112.658 114.164 -1.506 RESID 820 (T): HA 4.309 4.309 4.141 0.168 RESID 820 (T): CA 62.191 62.191 64.694 -2.503 RESID 820 (T): CB 69.877 69.877 69.146 0.731 RESID 820 (T): H 7.789 7.789 7.539 0.250 RESID 821 (A): N 126.145 126.145 122.916 3.229 RESID 821 (A): HA 4.332 4.332 3.964 0.368 RESID 821 (A): CA 52.816 52.816 53.023 -0.207 RESID 821 (A): CB 19.459 19.459 17.048 2.411 RESID 821 (A): H 8.003 8.003 7.513 0.490 RESID 822 (D): N 120.003 120.003 119.619 0.384 RESID 822 (D): HA 4.642 4.642 4.653 -0.011 RESID 822 (D): CA 54.439 54.439 53.093 1.346 RESID 822 (D): CB 40.866 40.866 41.827 -0.961 RESID 822 (D): H 8.330 8.330 8.209 0.121 RESID 823 (T): N 114.181 114.181 112.820 1.361 RESID 823 (T): HA 4.304 4.304 4.527 -0.223 RESID 823 (T): CA 62.284 62.284 61.156 1.128 RESID 823 (T): CB 69.738 69.738 70.268 -0.530 RESID 823 (T): H 8.093 8.093 8.103 -0.010 RESID 824 (D): N 123.285 123.285 121.248 2.037 RESID 824 (D): HA 4.651 4.651 4.761 -0.110 RESID 824 (D): CA 54.595 54.595 53.706 0.889 RESID 824 (D): CB 41.145 41.145 43.512 -2.367 RESID 824 (D): H 8.426 8.426 8.374 0.052 RESID 825 (T): N 114.970 114.970 115.107 -0.137 RESID 825 (T): HA 4.313 4.313 4.161 0.152 RESID 825 (T): CA 62.329 62.329 64.663 -2.334 RESID 825 (T): CB 69.541 69.541 68.645 0.896 RESID 825 (T): H 8.157 8.157 8.712 -0.555 RESID 826 (A): N 124.991 124.991 123.812 1.179 RESID 826 (A): HA 4.201 4.201 4.286 -0.085 RESID 826 (A): CA 54.473 54.473 53.594 0.879 RESID 826 (A): CB 18.696 18.696 18.519 0.177 RESID 826 (A): H 8.374 8.374 8.464 -0.090 RESID 827 (D): N 117.795 117.795 119.150 -1.355 RESID 827 (D): HA 4.462 4.462 4.322 0.140 RESID 827 (D): CA 56.151 56.151 57.295 -1.144 RESID 827 (D): CB 40.929 40.929 40.913 0.017 RESID 827 (D): H 8.255 8.255 7.811 0.444 RESID 828 (Q): N 120.646 120.646 118.248 2.398 RESID 828 (Q): HA 4.121 4.121 3.989 0.132 RESID 828 (Q): CA 57.950 57.950 58.518 -0.568 RESID 828 (Q): CB 28.586 28.586 28.715 -0.129 RESID 828 (Q): H 8.086 8.086 7.690 0.396 RESID 829 (V): N 120.933 120.933 119.219 1.714 RESID 829 (V): HA 3.551 3.551 3.765 -0.214 RESID 829 (V): CA 65.321 65.321 64.008 1.313 RESID 829 (V): CB 31.750 31.750 32.130 -0.380 RESID 829 (V): H 8.048 8.048 7.548 0.500 RESID 830 (M): N 119.386 119.386 121.232 -1.846 RESID 830 (M): HA 4.030 4.030 4.372 -0.342 RESID 830 (M): CA 58.013 58.013 59.218 -1.204 RESID 830 (M): CB 32.110 32.110 32.525 -0.415 RESID 830 (M): H 8.088 8.088 8.700 -0.612 RESID 831 (A): N 121.027 121.027 120.682 0.345 RESID 831 (A): HA 4.075 4.075 3.968 0.107 RESID 831 (A): CA 54.619 54.619 55.445 -0.826 RESID 831 (A): CB 18.126 18.126 18.051 0.075 RESID 831 (A): H 7.829 7.829 8.438 -0.609 RESID 832 (S): N 114.314 114.314 114.975 -0.661 RESID 832 (S): HA 4.181 4.181 4.115 0.066 RESID 832 (S): CA 61.039 61.039 61.249 -0.210 RESID 832 (S): CB 62.671 62.671 62.588 0.083 RESID 832 (S): H 7.711 7.711 7.424 0.287 RESID 833 (F): N 121.898 121.898 122.182 -0.284 RESID 833 (F): HA 4.230 4.230 4.161 0.069 RESID 833 (F): CA 58.434 58.434 59.622 -1.188 RESID 833 (F): CB 38.249 38.249 37.763 0.486 RESID 833 (F): H 7.717 7.717 7.048 0.669 RESID 834 (K): N 118.752 118.752 119.701 -0.949 RESID 834 (K): HA 3.622 3.622 4.203 -0.581 RESID 834 (K): CA 59.425 59.425 58.829 0.596 RESID 834 (K): CB 32.184 32.184 32.297 -0.113 RESID 834 (K): H 7.844 7.844 8.458 -0.614 RESID 835 (I): N 118.528 118.528 117.574 0.954 RESID 835 (I): HA 3.770 3.770 3.831 -0.061 RESID 835 (I): CA 63.719 63.719 64.112 -0.393 RESID 835 (I): CB 37.906 37.906 38.481 -0.575 RESID 835 (I): H 7.311 7.311 7.253 0.058 RESID 836 (L): N 121.176 121.176 117.675 3.501 RESID 836 (L): HA 3.990 3.990 4.349 -0.359 RESID 836 (L): CA 57.166 57.166 56.969 0.197 RESID 836 (L): CB 42.496 42.496 42.226 0.270 RESID 836 (L): H 7.617 7.617 7.323 0.294 RESID 837 (A): N 119.189 119.189 119.998 -0.809 RESID 837 (A): HA 3.924 3.924 4.509 -0.585 RESID 837 (A): CA 53.417 53.417 51.179 2.238 RESID 837 (A): CB 19.392 19.392 18.591 0.801 RESID 837 (A): H 8.092 8.092 8.445 -0.353 RESID 838 (G): N 106.965 106.965 108.127 -1.162 RESID 838 (G): CA 47.029 47.029 46.384 0.645 RESID 838 (G): H 7.667 7.667 7.933 -0.266 RESID 839 (D): N 122.392 122.392 119.417 2.975 RESID 839 (D): HA 4.517 4.517 4.572 -0.055 RESID 839 (D): CA 54.581 54.581 55.742 -1.161 RESID 839 (D): CB 40.584 40.584 41.257 -0.673 RESID 839 (D): H 8.703 8.703 8.361 0.342 RESID 840 (K): N 117.603 117.603 116.591 1.012 RESID 840 (K): HA 4.332 4.332 4.638 -0.306 RESID 840 (K): CA 55.967 55.967 54.915 1.052 RESID 840 (K): CB 33.751 33.751 34.993 -1.242 RESID 840 (K): H 7.592 7.592 7.579 0.013 RESID 841 (N): N 116.654 116.654 116.615 0.039 RESID 841 (N): HA 4.642 4.642 4.982 -0.340 RESID 841 (N): CA 53.696 53.696 52.808 0.888 RESID 841 (N): CB 39.256 39.256 39.849 -0.593 RESID 841 (N): H 8.689 8.689 8.839 -0.150 RESID 842 (Y): N 112.231 112.231 114.667 -2.436 RESID 842 (Y): HA 5.013 5.013 4.879 0.134 RESID 842 (Y): CA 55.133 55.133 57.141 -2.008 RESID 842 (Y): CB 40.628 40.628 39.447 1.181 RESID 842 (Y): H 6.638 6.638 7.261 -0.623 RESID 843 (I): N 115.455 115.455 118.868 -3.413 RESID 843 (I): HA 4.800 4.800 4.255 0.545 RESID 843 (I): CA 59.462 59.462 59.227 0.235 RESID 843 (I): CB 43.469 43.469 42.552 0.917 RESID 843 (I): H 8.626 8.626 9.048 -0.422 RESID 844 (T): N 117.140 117.140 116.553 0.587 RESID 844 (T): HA 5.393 5.393 5.010 0.383 RESID 844 (T): CA 60.380 60.380 60.264 0.116 RESID 844 (T): CB 71.475 71.475 70.588 0.887 RESID 844 (T): H 9.329 9.329 8.026 1.303 RESID 845 (M): N 119.879 119.879 119.448 0.431 RESID 845 (M): HA 3.852 3.852 4.026 -0.174 RESID 845 (M): CA 60.389 60.389 60.518 -0.129 RESID 845 (M): CB 33.110 33.110 32.119 0.991 RESID 845 (M): H 8.555 8.555 8.293 0.262 RESID 846 (D): N 116.360 116.360 118.797 -2.437 RESID 846 (D): HA 4.310 4.310 4.378 -0.068 RESID 846 (D): CA 57.489 57.489 57.322 0.167 RESID 846 (D): CB 40.672 40.672 40.840 -0.168 RESID 846 (D): H 8.375 8.375 8.352 0.023 RESID 847 (E): N 120.575 120.575 118.910 1.665 RESID 847 (E): HA 3.886 3.886 4.053 -0.167 RESID 847 (E): CA 59.754 59.754 59.114 0.640 RESID 847 (E): CB 29.757 29.757 29.770 -0.013 RESID 847 (E): H 7.852 7.852 7.782 0.070 RESID 848 (L): N 118.753 118.753 117.520 1.233 RESID 848 (L): HA 3.860 3.860 4.180 -0.320 RESID 848 (L): CA 58.683 58.683 58.000 0.683 RESID 848 (L): CB 42.524 42.524 41.233 1.291 RESID 848 (L): H 7.834 7.834 7.968 -0.134 RESID 849 (R): N 113.976 113.976 118.000 -4.024 RESID 849 (R): HA 3.960 3.960 4.065 -0.105 RESID 849 (R): CA 58.596 58.596 58.744 -0.148 RESID 849 (R): CB 30.145 30.145 30.046 0.099 RESID 849 (R): H 8.055 8.055 7.592 0.463 RESID 850 (R): N 118.184 118.184 118.026 0.158 RESID 850 (R): HA 4.231 4.231 4.185 0.046 RESID 850 (R): CA 58.379 58.379 58.535 -0.156 RESID 850 (R): CB 31.113 31.113 29.772 1.341 RESID 850 (R): H 7.739 7.739 7.654 0.085 RESID 851 (E): N 115.550 115.550 119.052 -3.502 RESID 851 (E): HA 4.380 4.380 4.269 0.111 RESID 851 (E): CA 56.994 56.994 58.220 -1.226 RESID 851 (E): CB 31.685 31.685 30.767 0.918 RESID 851 (E): H 7.591 7.591 7.653 -0.062 RESID 852 (L): N 119.170 119.170 119.783 -0.613 RESID 852 (L): HA 4.926 4.926 4.840 0.086 RESID 852 (L): CA 52.291 52.291 52.335 -0.044 RESID 852 (L): CB 42.638 42.638 41.766 0.872 RESID 852 (L): H 7.891 7.891 7.586 0.305 RESID 854 (P): HA 4.305 4.305 4.645 -0.340 RESID 854 (P): CA 66.402 66.402 62.618 3.784 RESID 854 (P): CB 32.324 32.324 32.232 0.092 RESID 855 (D): N 114.853 114.853 118.518 -3.665 RESID 855 (D): HA 4.379 4.379 4.310 0.069 RESID 855 (D): CA 57.058 57.058 57.569 -0.511 RESID 855 (D): CB 39.239 39.239 40.296 -1.057 RESID 855 (D): H 8.796 8.796 8.638 0.158 RESID 856 (Q): N 121.513 121.513 118.566 2.947 RESID 856 (Q): HA 4.240 4.240 3.931 0.309 RESID 856 (Q): CA 58.384 58.384 58.617 -0.233 RESID 856 (Q): CB 29.343 29.343 27.887 1.456 RESID 856 (Q): H 7.471 7.471 8.435 -0.964 RESID 857 (A): N 122.821 122.821 121.715 1.106 RESID 857 (A): HA 3.830 3.830 4.021 -0.191 RESID 857 (A): CA 56.405 56.405 56.092 0.313 RESID 857 (A): CB 17.984 17.984 18.204 -0.220 RESID 857 (A): H 8.889 8.889 8.224 0.665 RESID 858 (E): N 114.091 114.091 119.576 -5.485 RESID 858 (E): HA 4.056 4.056 4.077 -0.021 RESID 858 (E): CA 58.781 58.781 59.445 -0.664 RESID 858 (E): CB 28.667 28.667 29.211 -0.544 RESID 858 (E): H 8.143 8.143 7.747 0.396 RESID 859 (Y): N 120.670 120.670 119.283 1.387 RESID 859 (Y): HA 4.127 4.127 4.184 -0.057 RESID 859 (Y): CA 61.148 61.148 61.576 -0.428 RESID 859 (Y): CB 38.738 38.738 37.931 0.807 RESID 859 (Y): H 7.708 7.708 8.852 -1.144 RESID 860 (C): N 115.848 115.848 118.718 -2.870 RESID 860 (C): HA 4.188 4.188 3.923 0.265 RESID 860 (C): CA 64.438 64.438 64.526 -0.088 RESID 860 (C): CB 27.465 27.465 27.110 0.355 RESID 860 (C): H 8.119 8.119 8.012 0.107 RESID 861 (I): N 120.124 120.124 120.462 -0.338 RESID 861 (I): HA 3.364 3.364 3.547 -0.183 RESID 861 (I): CA 65.732 65.732 65.769 -0.037 RESID 861 (I): CB 38.722 38.722 37.576 1.146 RESID 861 (I): H 8.451 8.451 8.340 0.111 RESID 862 (A): N 116.691 116.691 119.638 -2.947 RESID 862 (A): HA 4.250 4.250 4.013 0.237 RESID 862 (A): CA 53.428 53.428 54.211 -0.782 RESID 862 (A): CB 19.075 19.075 18.375 0.700 RESID 862 (A): H 7.304 7.304 8.072 -0.768 RESID 863 (R): N 117.259 117.259 116.255 1.004 RESID 863 (R): HA 4.292 4.292 4.213 0.079 RESID 863 (R): CA 56.439 56.439 55.481 0.958 RESID 863 (R): CB 31.458 31.458 31.253 0.205 RESID 863 (R): H 7.357 7.357 7.354 0.003 RESID 864 (M): N 117.570 117.570 119.384 -1.814 RESID 864 (M): HA 4.598 4.598 4.090 0.508 RESID 864 (M): CA 55.180 55.180 56.633 -1.453 RESID 864 (M): CB 37.428 37.428 33.862 3.566 RESID 864 (M): H 7.147 7.147 7.853 -0.706 RESID 865 (A): N 124.616 124.616 125.650 -1.034 RESID 865 (A): HA 3.933 3.933 4.894 -0.961 RESID 865 (A): CA 49.280 49.280 49.754 -0.474 RESID 865 (A): CB 18.649 18.649 18.496 0.153 RESID 865 (A): H 8.548 8.548 8.322 0.226 RESID 866 (P): HA 4.519 4.519 4.507 0.012 RESID 866 (P): CA 62.821 62.821 62.481 0.340 RESID 866 (P): CB 31.991 31.991 32.375 -0.384 RESID 867 (Y): N 122.454 122.454 123.184 -0.730 RESID 867 (Y): HA 4.155 4.155 4.825 -0.670 RESID 867 (Y): CA 56.951 56.951 57.066 -0.115 RESID 867 (Y): CB 43.347 43.347 41.035 2.312 RESID 867 (Y): H 8.127 8.127 8.263 -0.136 RESID 869 (G): N 105.881 105.881 109.175 -3.294 RESID 869 (G): CA 45.090 45.090 42.310 2.780 RESID 869 (G): H 5.440 5.440 6.601 -1.161 RESID 870 (P): HA 4.361 4.361 4.310 0.051 RESID 870 (P): CA 64.841 64.841 64.504 0.337 RESID 870 (P): CB 31.630 31.630 32.068 -0.438 RESID 871 (D): N 116.217 116.217 119.958 -3.741 RESID 871 (D): HA 4.636 4.636 4.880 -0.244 RESID 871 (D): CA 52.950 52.950 52.364 0.586 RESID 871 (D): CB 39.150 39.150 40.550 -1.400 RESID 871 (D): H 9.263 9.263 8.003 1.260 RESID 872 (S): N 112.352 112.352 114.875 -2.523 RESID 872 (S): HA 3.530 3.530 4.438 -0.908 RESID 872 (S): CA 59.184 59.184 58.313 0.871 RESID 872 (S): CB 63.286 63.286 64.438 -1.152 RESID 872 (S): H 7.487 7.487 7.580 -0.093 RESID 873 (V): N 113.588 113.588 115.159 -1.571 RESID 873 (V): HA 4.753 4.753 4.570 0.183 RESID 873 (V): CA 58.068 58.068 57.876 0.192 RESID 873 (V): CB 32.917 32.917 33.297 -0.380 RESID 873 (V): H 6.411 6.411 7.819 -1.408 RESID 874 (P): HA 4.330 4.330 4.543 -0.213 RESID 874 (P): CA 64.310 64.310 63.364 0.946 RESID 874 (P): CB 31.623 31.623 30.178 1.445 RESID 875 (G): N 112.109 112.109 107.542 4.567 RESID 875 (G): CA 45.492 45.492 45.963 -0.471 RESID 875 (G): H 8.798 8.798 8.407 0.391 RESID 876 (A): N 120.267 120.267 123.688 -3.421 RESID 876 (A): HA 4.137 4.137 5.391 -1.254 RESID 876 (A): CA 53.263 53.263 50.407 2.856 RESID 876 (A): CB 20.554 20.554 21.492 -0.938 RESID 876 (A): H 7.762 7.762 7.659 0.103 RESID 877 (L): N 125.696 125.696 122.163 3.533 RESID 877 (L): HA 4.804 4.804 5.093 -0.289 RESID 877 (L): CA 54.292 54.292 53.891 0.402 RESID 877 (L): CB 44.841 44.841 46.477 -1.636 RESID 877 (L): H 9.598 9.598 9.327 0.271 RESID 878 (D): N 119.836 119.836 122.952 -3.116 RESID 878 (D): HA 4.919 4.919 5.023 -0.104 RESID 878 (D): CA 52.130 52.130 52.941 -0.811 RESID 878 (D): CB 40.798 40.798 41.938 -1.140 RESID 878 (D): H 9.028 9.028 8.733 0.295 RESID 879 (Y): N 126.600 126.600 124.397 2.203 RESID 879 (Y): HA 4.618 4.618 4.264 0.354 RESID 879 (Y): CA 59.557 59.557 59.462 0.095 RESID 879 (Y): CB 37.524 37.524 38.145 -0.621 RESID 879 (Y): H 7.454 7.454 7.960 -0.506 RESID 880 (M): N 119.910 119.910 118.084 1.826 RESID 880 (M): HA 4.619 4.619 3.859 0.760 RESID 880 (M): CA 56.205 56.205 58.000 -1.795 RESID 880 (M): CB 32.338 32.338 32.432 -0.094 RESID 880 (M): H 7.620 7.620 7.216 0.404 RESID 881 (S): N 114.353 114.353 113.821 0.532 RESID 881 (S): HA 4.501 4.501 4.312 0.189 RESID 881 (S): CA 58.957 58.957 59.374 -0.417 RESID 881 (S): CB 64.284 64.284 63.196 1.088 RESID 881 (S): H 7.721 7.721 8.244 -0.523 RESID 882 (F): N 122.746 122.746 123.657 -0.911 RESID 882 (F): HA 4.749 4.749 4.653 0.096 RESID 882 (F): CA 59.451 59.451 60.362 -0.911 RESID 882 (F): CB 40.296 40.296 38.614 1.682 RESID 882 (F): H 7.386 7.386 7.450 -0.064 RESID 883 (S): N 120.214 120.214 113.435 6.779 RESID 883 (S): HA 4.338 4.338 3.828 0.510 RESID 883 (S): CA 57.455 57.455 60.767 -3.312 RESID 883 (S): CB 64.684 64.684 62.706 1.978 RESID 883 (S): H 7.464 7.464 8.431 -0.967 RESID 884 (T): N 110.671 110.671 114.473 -3.802 RESID 884 (T): HA 4.008 4.008 4.290 -0.282 RESID 884 (T): CA 63.367 63.367 61.307 2.059 RESID 884 (T): CB 69.088 69.088 69.379 -0.291 RESID 884 (T): H 7.993 7.993 7.497 0.496 RESID 885 (A): N 125.453 125.453 124.059 1.394 RESID 885 (A): HA 4.270 4.270 4.757 -0.487 RESID 885 (A): CA 52.160 52.160 52.035 0.125 RESID 885 (A): CB 19.310 19.310 21.069 -1.759 RESID 885 (A): H 7.905 7.905 7.438 0.467 RESID 886 (L): N 120.791 120.791 119.480 1.311 RESID 886 (L): HA 4.047 4.047 5.588 -1.541 RESID 886 (L): CA 55.496 55.496 53.802 1.694 RESID 886 (L): CB 42.339 42.339 45.229 -2.890 RESID 886 (L): H 8.087 8.087 8.145 -0.058 RESID 887 (Y): N 121.620 121.620 118.270 3.350 RESID 887 (Y): HA 4.403 4.403 5.085 -0.682 RESID 887 (Y): CA 58.794 58.794 57.426 1.368 RESID 887 (Y): CB 38.621 38.621 39.095 -0.474 RESID 887 (Y): H 8.272 8.272 8.434 -0.162 RESID 888 (G): N 112.443 112.443 108.969 3.474 RESID 888 (G): CA 45.195 45.195 44.224 0.971 RESID 888 (G): H 8.087 8.087 7.810 0.277 RESID 889 (E): N 120.272 120.272 121.677 -1.405 RESID 889 (E): HA 4.295 4.295 4.277 0.018 RESID 889 (E): CA 56.593 56.593 57.480 -0.888 RESID 889 (E): CB 30.601 30.601 30.059 0.541 RESID 889 (E): H 7.991 7.991 8.016 -0.025 RESID 890 (S): N 116.330 116.330 120.497 -4.167 RESID 890 (S): HA 4.452 4.452 4.672 -0.220 RESID 890 (S): CA 58.334 58.334 57.491 0.843 RESID 890 (S): CB 64.174 64.174 65.236 -1.062 RESID 890 (S): H 8.325 8.325 8.006 0.319 RESID 891 (D): N 122.987 122.987 119.843 3.144 RESID 891 (D): HA 4.652 4.652 4.646 0.006 RESID 891 (D): CA 54.534 54.534 55.450 -0.916 RESID 891 (D): CB 40.981 40.981 41.018 -0.037 RESID 891 (D): H 8.387 8.387 8.466 -0.079 N HA C CA CB H RESID 744 (S): 0.751 -0.165 ----- 0.385 0.447 0.558 RESID 745 (Q): 0.257 -0.159 ----- -0.108 0.091 0.125 RESID 746 (E): 1.861 -0.069 ----- 1.418 0.192 -0.154 RESID 747 (Q): 0.502 -0.517 ----- -0.155 -0.414 0.104 RESID 748 (M): 1.627 -0.282 ----- -0.955 -1.276 0.248 RESID 749 (N): -2.000 0.056 ----- -0.834 -0.524 0.273 RESID 750 (E): 2.572 0.166 ----- 0.844 0.390 -0.116 RESID 751 (F): -1.246 0.388 ----- -3.008 -1.464 0.197 RESID 752 (R): 0.567 -0.101 ----- -3.069 0.283 0.372 RESID 753 (A): -0.899 0.012 ----- 0.168 -0.275 -0.249 RESID 754 (S): -0.258 0.110 ----- 1.350 -0.292 -0.193 RESID 755 (F): -1.830 -0.326 ----- 1.677 1.067 0.211 RESID 756 (N): -3.740 0.806 ----- 0.586 -0.582 0.711 RESID 757 (H): 0.293 -0.154 ----- 0.287 0.053 -0.039 RESID 758 (F): -2.364 -0.343 ----- 0.155 -0.144 -0.668 RESID 759 (D): 2.395 -0.116 ----- 0.154 -0.483 -0.998 RESID 760 (R): 1.179 -0.069 ----- 1.504 -0.073 0.075 RESID 761 (D): -2.669 -0.138 ----- -1.242 -1.800 0.824 RESID 762 (H): 0.805 -0.133 ----- -0.261 -0.620 0.219 RESID 763 (S): 2.063 0.116 ----- -0.346 0.785 1.230 RESID 764 (G): 6.917 ----- ----- 0.013 ----- 1.777 RESID 765 (T): -0.611 -0.059 ----- -1.287 0.934 0.505 RESID 766 (L): -1.349 0.166 ----- -0.315 -1.541 0.088 RESID 767 (G): 1.465 ----- ----- 0.655 ----- 0.442 RESID 768 (P): ----- -0.151 ----- 1.414 0.005 ----- RESID 769 (E): -3.188 0.014 ----- 0.226 -0.102 -0.114 RESID 770 (E): 0.672 -0.109 ----- -0.243 0.969 -0.796 RESID 771 (F): 0.913 0.144 ----- -0.647 -0.203 0.592 RESID 772 (K): -0.174 -0.802 ----- 1.143 -0.575 0.825 RESID 773 (A): -3.566 -0.313 ----- 0.482 -0.245 -1.251 RESID 774 (C): 5.582 0.234 ----- 0.903 0.466 0.251 RESID 775 (L): 1.348 0.220 ----- 1.266 -0.678 1.428 RESID 776 (I): 2.111 0.069 ----- 0.986 0.797 0.354 RESID 777 (S): 3.914 0.169 ----- 0.478 0.045 0.101 RESID 778 (L): 3.610 0.129 ----- -0.136 -0.373 -0.107 RESID 779 (G): 0.811 ----- ----- 0.583 ----- 0.312 RESID 780 (Y): 1.487 -0.410 ----- 2.471 -1.444 0.389 RESID 781 (D): 3.401 0.028 ----- -0.164 -0.010 -0.155 RESID 782 (I): 2.896 -0.030 ----- -1.352 1.581 -0.552 RESID 783 (G): 0.705 ----- ----- -0.641 ----- 0.766 RESID 784 (N): 1.660 0.294 ----- -1.192 -1.443 -0.135 RESID 785 (D): -1.077 0.098 ----- -0.269 -1.391 0.334 RESID 786 (P): ----- 0.051 ----- 1.198 -0.205 ----- RESID 787 (Q): -1.094 -0.019 ----- 0.537 0.654 -0.056 RESID 788 (G): 3.631 ----- ----- 0.799 ----- 0.123 RESID 789 (E): -0.858 0.117 ----- -0.246 0.074 0.159 RESID 790 (A): 1.606 0.135 ----- -0.167 -0.553 0.395 RESID 791 (E): 5.148 0.568 ----- 0.815 -1.152 0.441 RESID 792 (F): -2.635 -0.076 ----- 1.091 -0.635 0.270 RESID 793 (A): -2.268 0.303 ----- -0.022 -0.414 0.030 RESID 794 (R): 3.546 -0.070 ----- 0.853 0.361 0.375 RESID 795 (I): 0.902 -0.111 ----- 1.073 0.491 1.002 RESID 796 (M): 1.791 0.221 ----- -2.621 -2.345 0.432 RESID 797 (S): 0.672 -0.180 ----- -0.002 -0.217 0.403 RESID 798 (I): 0.511 -0.113 ----- -0.089 -0.107 -0.239 RESID 799 (V): -1.144 0.195 ----- -0.357 -0.121 -0.083 RESID 800 (D): 2.772 0.312 ----- -0.055 -0.127 0.635 RESID 801 (P): ----- -0.302 ----- 0.859 -0.264 ----- RESID 802 (N): -1.098 0.098 ----- 0.183 -0.484 0.996 RESID 803 (R): 2.029 -0.301 ----- 0.512 -0.360 0.191 RESID 804 (L): 2.992 0.013 ----- 0.214 0.656 1.514 RESID 805 (G): 4.232 ----- ----- -0.182 ----- 1.903 RESID 806 (V): -2.579 -0.518 ----- -0.379 0.647 -0.479 RESID 807 (V): 2.775 -0.265 ----- 1.091 -2.586 0.283 RESID 808 (T): -1.981 -0.067 ----- 3.138 -1.527 -0.098 RESID 809 (F): -1.757 -0.910 ----- -0.665 -0.443 0.466 RESID 810 (Q): -0.984 0.107 ----- 0.637 0.517 0.501 RESID 811 (A): -1.843 0.201 ----- 0.363 0.612 0.592 RESID 812 (F): 3.456 0.309 ----- 1.292 0.301 0.491 RESID 813 (I): 0.593 0.532 ----- -0.828 0.194 2.054 RESID 814 (D): 2.524 0.088 ----- 0.541 -0.399 1.038 RESID 815 (F): 6.115 -0.185 ----- 2.176 1.373 0.951 RESID 816 (M): -4.217 -0.378 ----- -2.056 -0.742 0.991 RESID 817 (S): -1.306 0.003 ----- -0.563 0.426 0.349 RESID 818 (R): 1.178 0.052 ----- -1.591 0.076 -0.072 RESID 819 (E): 2.776 -0.155 ----- -0.744 0.959 -0.405 RESID 820 (T): -1.506 0.168 ----- -2.503 0.731 0.250 RESID 821 (A): 3.229 0.368 ----- -0.207 2.411 0.490 RESID 822 (D): 0.384 -0.011 ----- 1.346 -0.961 0.121 RESID 823 (T): 1.361 -0.223 ----- 1.128 -0.530 -0.010 RESID 824 (D): 2.037 -0.110 ----- 0.889 -2.367 0.052 RESID 825 (T): -0.137 0.152 ----- -2.334 0.896 -0.555 RESID 826 (A): 1.179 -0.085 ----- 0.879 0.177 -0.090 RESID 827 (D): -1.355 0.140 ----- -1.144 0.017 0.444 RESID 828 (Q): 2.398 0.132 ----- -0.568 -0.129 0.396 RESID 829 (V): 1.714 -0.214 ----- 1.313 -0.380 0.500 RESID 830 (M): -1.846 -0.342 ----- -1.204 -0.415 -0.612 RESID 831 (A): 0.345 0.107 ----- -0.826 0.075 -0.609 RESID 832 (S): -0.661 0.066 ----- -0.210 0.083 0.287 RESID 833 (F): -0.284 0.069 ----- -1.188 0.486 0.669 RESID 834 (K): -0.949 -0.581 ----- 0.596 -0.113 -0.614 RESID 835 (I): 0.954 -0.061 ----- -0.393 -0.575 0.058 RESID 836 (L): 3.501 -0.359 ----- 0.197 0.270 0.294 RESID 837 (A): -0.809 -0.585 ----- 2.238 0.801 -0.353 RESID 838 (G): -1.162 ----- ----- 0.645 ----- -0.266 RESID 839 (D): 2.975 -0.055 ----- -1.161 -0.673 0.342 RESID 840 (K): 1.012 -0.306 ----- 1.052 -1.242 0.013 RESID 841 (N): 0.039 -0.340 ----- 0.888 -0.593 -0.150 RESID 842 (Y): -2.436 0.134 ----- -2.008 1.181 -0.623 RESID 843 (I): -3.413 0.545 ----- 0.235 0.917 -0.422 RESID 844 (T): 0.587 0.383 ----- 0.116 0.887 1.303 RESID 845 (M): 0.431 -0.174 ----- -0.129 0.991 0.262 RESID 846 (D): -2.437 -0.068 ----- 0.167 -0.168 0.023 RESID 847 (E): 1.665 -0.167 ----- 0.640 -0.013 0.070 RESID 848 (L): 1.233 -0.320 ----- 0.683 1.291 -0.134 RESID 849 (R): -4.024 -0.105 ----- -0.148 0.099 0.463 RESID 850 (R): 0.158 0.046 ----- -0.156 1.341 0.085 RESID 851 (E): -3.502 0.111 ----- -1.226 0.918 -0.062 RESID 852 (L): -0.613 0.086 ----- -0.044 0.872 0.305 RESID 854 (P): ----- -0.340 ----- 3.784 0.092 ----- RESID 855 (D): -3.665 0.069 ----- -0.511 -1.057 0.158 RESID 856 (Q): 2.947 0.309 ----- -0.233 1.456 -0.964 RESID 857 (A): 1.106 -0.191 ----- 0.313 -0.220 0.665 RESID 858 (E): -5.485 -0.021 ----- -0.664 -0.544 0.396 RESID 859 (Y): 1.387 -0.057 ----- -0.428 0.807 -1.144 RESID 860 (C): -2.870 0.265 ----- -0.088 0.355 0.107 RESID 861 (I): -0.338 -0.183 ----- -0.037 1.146 0.111 RESID 862 (A): -2.947 0.237 ----- -0.782 0.700 -0.768 RESID 863 (R): 1.004 0.079 ----- 0.958 0.205 0.003 RESID 864 (M): -1.814 0.508 ----- -1.453 3.566 -0.706 RESID 865 (A): -1.034 -0.961 ----- -0.474 0.153 0.226 RESID 866 (P): ----- 0.012 ----- 0.340 -0.384 ----- RESID 867 (Y): -0.730 -0.670 ----- -0.115 2.312 -0.136 RESID 869 (G): -3.294 ----- ----- 2.780 ----- -1.161 RESID 870 (P): ----- 0.051 ----- 0.337 -0.438 ----- RESID 871 (D): -3.741 -0.244 ----- 0.586 -1.400 1.260 RESID 872 (S): -2.523 -0.908 ----- 0.871 -1.152 -0.093 RESID 873 (V): -1.571 0.183 ----- 0.192 -0.380 -1.408 RESID 874 (P): ----- -0.213 ----- 0.946 1.445 ----- RESID 875 (G): 4.567 ----- ----- -0.471 ----- 0.391 RESID 876 (A): -3.421 -1.254 ----- 2.856 -0.938 0.103 RESID 877 (L): 3.533 -0.289 ----- 0.402 -1.636 0.271 RESID 878 (D): -3.116 -0.104 ----- -0.811 -1.140 0.295 RESID 879 (Y): 2.203 0.354 ----- 0.095 -0.621 -0.506 RESID 880 (M): 1.826 0.760 ----- -1.795 -0.094 0.404 RESID 881 (S): 0.532 0.189 ----- -0.417 1.088 -0.523 RESID 882 (F): -0.911 0.096 ----- -0.911 1.682 -0.064 RESID 883 (S): 6.779 0.510 ----- -3.312 1.978 -0.967 RESID 884 (T): -3.802 -0.282 ----- 2.059 -0.291 0.496 RESID 885 (A): 1.394 -0.487 ----- 0.125 -1.759 0.467 RESID 886 (L): 1.311 -1.541 ----- 1.694 -2.890 -0.058 RESID 887 (Y): 3.350 -0.682 ----- 1.368 -0.474 -0.162 RESID 888 (G): 3.474 ----- ----- 0.971 ----- 0.277 RESID 889 (E): -1.405 0.018 ----- -0.888 0.541 -0.025 RESID 890 (S): -4.167 -0.220 ----- 0.843 -1.062 0.319 RESID 891 (D): 3.144 0.006 ----- -0.916 -0.037 -0.079 DATA CS_STAT_INFO N RMS: 2.499 ppm Count: 140 Average Difference: -0.301 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 157 Average Difference: 0.049 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 147 Average Difference: -0.091 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 137 Average Difference: 0.035 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 140 Average Difference: -0.163 +/- 0.588 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 123.823 -1.738 RESID 743 (I): HA 4.356 4.356 4.290 0.066 RESID 743 (I): CA 60.624 60.624 62.002 -1.378 RESID 743 (I): CB 39.023 39.023 38.088 0.935 RESID 743 (I): H 8.122 8.122 8.679 -0.557 RESID 744 (S): N 123.378 123.378 123.696 -0.318 RESID 744 (S): HA 4.472 4.472 4.781 -0.309 RESID 744 (S): CA 57.581 57.581 57.025 0.556 RESID 744 (S): CB 65.276 65.276 65.129 0.147 RESID 744 (S): H 8.844 8.844 8.427 0.417 RESID 745 (Q): N 121.612 121.612 121.623 -0.011 RESID 745 (Q): HA 3.978 3.978 4.071 -0.093 RESID 745 (Q): CA 58.887 58.887 59.350 -0.463 RESID 745 (Q): CB 28.526 28.526 28.747 -0.221 RESID 745 (Q): H 9.035 9.035 8.943 0.092 RESID 746 (E): N 118.618 118.618 119.499 -0.881 RESID 746 (E): HA 4.034 4.034 4.060 -0.026 RESID 746 (E): CA 60.297 60.297 59.882 0.415 RESID 746 (E): CB 28.944 28.944 28.569 0.376 RESID 746 (E): H 8.718 8.718 8.602 0.116 RESID 747 (Q): N 120.436 120.436 119.152 1.284 RESID 747 (Q): HA 3.824 3.824 4.003 -0.179 RESID 747 (Q): CA 58.504 58.504 59.000 -0.496 RESID 747 (Q): CB 28.955 28.955 28.241 0.713 RESID 747 (Q): H 7.821 7.821 7.970 -0.149 RESID 748 (M): N 119.174 119.174 118.037 1.137 RESID 748 (M): HA 4.228 4.228 4.488 -0.260 RESID 748 (M): CA 58.305 58.305 59.179 -0.874 RESID 748 (M): CB 30.922 30.922 32.488 -1.566 RESID 748 (M): H 8.477 8.477 8.335 0.142 RESID 749 (N): N 117.610 117.610 119.313 -1.703 RESID 749 (N): HA 4.505 4.505 4.447 0.058 RESID 749 (N): CA 55.962 55.962 56.813 -0.851 RESID 749 (N): CB 37.905 37.905 38.435 -0.530 RESID 749 (N): H 8.302 8.302 8.144 0.158 RESID 750 (E): N 122.737 122.737 120.400 2.337 RESID 750 (E): HA 4.246 4.246 4.038 0.208 RESID 750 (E): CA 59.525 59.525 58.799 0.726 RESID 750 (E): CB 29.409 29.409 28.946 0.463 RESID 750 (E): H 7.789 7.789 8.058 -0.269 RESID 751 (F): N 120.358 120.358 121.376 -1.018 RESID 751 (F): HA 4.978 4.978 4.334 0.644 RESID 751 (F): CA 58.643 58.643 62.430 -3.787 RESID 751 (F): CB 37.478 37.478 38.912 -1.434 RESID 751 (F): H 8.772 8.772 8.244 0.528 RESID 752 (R): N 120.173 120.173 119.401 0.772 RESID 752 (R): HA 4.147 4.147 4.372 -0.225 RESID 752 (R): CA 56.801 56.801 59.810 -3.009 RESID 752 (R): CB 30.362 30.362 30.098 0.264 RESID 752 (R): H 8.990 8.990 8.598 0.392 RESID 753 (A): N 120.965 120.965 122.359 -1.394 RESID 753 (A): HA 4.255 4.255 4.219 0.036 RESID 753 (A): CA 55.425 55.425 55.211 0.214 RESID 753 (A): CB 18.012 18.012 18.194 -0.182 RESID 753 (A): H 8.136 8.136 8.551 -0.415 RESID 754 (S): N 115.350 115.350 115.723 -0.373 RESID 754 (S): HA 4.451 4.451 4.332 0.119 RESID 754 (S): CA 63.045 63.045 62.416 0.629 RESID 754 (S): CB 63.111 63.111 63.284 -0.173 RESID 754 (S): H 8.366 8.366 8.405 -0.039 RESID 755 (F): N 121.902 121.902 123.473 -1.571 RESID 755 (F): HA 3.986 3.986 4.309 -0.323 RESID 755 (F): CA 62.353 62.353 60.298 2.055 RESID 755 (F): CB 40.165 40.165 39.139 1.026 RESID 755 (F): H 8.498 8.498 8.291 0.207 RESID 756 (N): N 114.071 114.071 118.266 -4.195 RESID 756 (N): HA 4.530 4.530 3.774 0.756 RESID 756 (N): CA 55.804 55.804 55.486 0.318 RESID 756 (N): CB 37.933 37.933 38.581 -0.648 RESID 756 (N): H 8.722 8.722 8.142 0.580 RESID 757 (H): N 119.524 119.524 118.947 0.577 RESID 757 (H): HA 4.122 4.122 4.309 -0.187 RESID 757 (H): CA 59.470 59.470 59.861 -0.391 RESID 757 (H): CB 30.047 30.047 30.290 -0.242 RESID 757 (H): H 8.027 8.027 8.321 -0.294 RESID 758 (F): N 113.439 113.439 117.537 -4.098 RESID 758 (F): HA 4.107 4.107 4.480 -0.373 RESID 758 (F): CA 60.068 60.068 59.827 0.241 RESID 758 (F): CB 39.988 39.988 39.596 0.392 RESID 758 (F): H 7.322 7.322 8.141 -0.819 RESID 759 (D): N 121.632 121.632 119.783 1.849 RESID 759 (D): HA 4.616 4.616 4.748 -0.132 RESID 759 (D): CA 52.608 52.608 52.347 0.261 RESID 759 (D): CB 38.681 38.681 39.031 -0.350 RESID 759 (D): H 7.439 7.439 8.425 -0.986 RESID 760 (R): N 123.429 123.429 122.110 1.319 RESID 760 (R): HA 3.825 3.825 3.700 0.125 RESID 760 (R): CA 58.631 58.631 57.123 1.508 RESID 760 (R): CB 30.073 30.073 29.998 0.075 RESID 760 (R): H 7.797 7.797 7.614 0.183 RESID 761 (D): N 115.027 115.027 117.833 -2.806 RESID 761 (D): HA 4.481 4.481 4.521 -0.040 RESID 761 (D): CA 52.478 52.478 53.786 -1.308 RESID 761 (D): CB 39.500 39.500 41.125 -1.625 RESID 761 (D): H 8.470 8.470 7.676 0.794 RESID 762 (H): N 117.442 117.442 116.804 0.638 RESID 762 (H): HA 4.237 4.237 4.447 -0.210 RESID 762 (H): CA 56.493 56.493 56.890 -0.397 RESID 762 (H): CB 26.581 26.581 27.186 -0.605 RESID 762 (H): H 7.716 7.716 7.576 0.140 RESID 763 (S): N 117.624 117.624 114.913 2.711 RESID 763 (S): HA 4.441 4.441 4.391 0.050 RESID 763 (S): CA 59.706 59.706 59.703 0.003 RESID 763 (S): CB 65.228 65.228 64.860 0.368 RESID 763 (S): H 9.708 9.708 8.234 1.474 RESID 764 (G): N 117.320 117.320 112.307 5.013 RESID 764 (G): CA 45.759 45.759 45.359 0.400 RESID 764 (G): H 11.185 11.185 9.505 1.680 RESID 765 (T): N 110.392 110.392 111.057 -0.665 RESID 765 (T): HA 5.197 5.197 5.351 -0.154 RESID 765 (T): CA 59.125 59.125 60.111 -0.986 RESID 765 (T): CB 73.022 73.022 72.481 0.541 RESID 765 (T): H 7.972 7.972 7.914 0.058 RESID 766 (L): N 117.658 117.658 118.509 -0.851 RESID 766 (L): HA 4.824 4.824 4.773 0.051 RESID 766 (L): CA 52.752 52.752 52.739 0.013 RESID 766 (L): CB 45.213 45.213 46.912 -1.699 RESID 766 (L): H 8.589 8.589 8.479 0.110 RESID 767 (G): N 108.644 108.644 107.158 1.486 RESID 767 (G): CA 43.936 43.936 43.718 0.219 RESID 767 (G): H 8.601 8.601 8.576 0.025 RESID 768 (P): HA 4.281 4.281 4.429 -0.148 RESID 768 (P): CA 66.873 66.873 65.421 1.452 RESID 768 (P): CB 32.191 32.191 32.196 -0.005 RESID 769 (E): N 115.170 115.170 118.490 -3.320 RESID 769 (E): HA 3.932 3.932 3.982 -0.050 RESID 769 (E): CA 59.773 59.773 59.550 0.223 RESID 769 (E): CB 28.828 28.828 29.015 -0.187 RESID 769 (E): H 8.649 8.649 8.736 -0.087 RESID 770 (E): N 121.294 121.294 120.592 0.702 RESID 770 (E): HA 4.113 4.113 4.255 -0.142 RESID 770 (E): CA 59.618 59.618 59.878 -0.260 RESID 770 (E): CB 30.303 30.303 29.247 1.056 RESID 770 (E): H 7.846 7.846 8.653 -0.807 RESID 771 (F): N 119.292 119.292 118.515 0.777 RESID 771 (F): HA 4.242 4.242 4.107 0.135 RESID 771 (F): CA 59.104 59.104 59.910 -0.806 RESID 771 (F): CB 38.726 38.726 38.932 -0.206 RESID 771 (F): H 8.876 8.876 8.220 0.656 RESID 772 (K): N 120.139 120.139 120.315 -0.176 RESID 772 (K): HA 3.176 3.176 3.959 -0.783 RESID 772 (K): CA 60.485 60.485 59.493 0.992 RESID 772 (K): CB 31.684 31.684 32.348 -0.664 RESID 772 (K): H 8.404 8.404 7.647 0.757 RESID 773 (A): N 118.856 118.856 121.684 -2.828 RESID 773 (A): HA 3.792 3.792 4.151 -0.359 RESID 773 (A): CA 54.967 54.967 54.456 0.511 RESID 773 (A): CB 17.946 17.946 18.379 -0.433 RESID 773 (A): H 7.180 7.180 8.263 -1.083 RESID 774 (C): N 121.600 121.600 116.952 4.648 RESID 774 (C): HA 3.186 3.186 2.849 0.337 RESID 774 (C): CA 61.579 61.579 61.722 -0.143 RESID 774 (C): CB 26.030 26.030 26.668 -0.638 RESID 774 (C): H 7.731 7.731 7.682 0.049 RESID 775 (L): N 120.029 120.029 120.266 -0.237 RESID 775 (L): HA 3.839 3.839 3.607 0.232 RESID 775 (L): CA 58.349 58.349 57.525 0.824 RESID 775 (L): CB 40.528 40.528 41.256 -0.728 RESID 775 (L): H 8.353 8.353 7.015 1.338 RESID 776 (I): N 121.900 121.900 118.695 3.205 RESID 776 (I): HA 4.229 4.229 4.125 0.104 RESID 776 (I): CA 65.523 65.523 64.424 1.099 RESID 776 (I): CB 38.261 38.261 37.449 0.812 RESID 776 (I): H 8.405 8.405 7.980 0.425 RESID 777 (S): N 119.490 119.490 115.548 3.942 RESID 777 (S): HA 4.435 4.435 4.236 0.199 RESID 777 (S): CA 61.843 61.843 61.395 0.448 RESID 777 (S): CB 62.953 62.953 62.974 -0.021 RESID 777 (S): H 8.144 8.144 7.717 0.427 RESID 778 (L): N 122.142 122.142 115.200 6.942 RESID 778 (L): HA 4.642 4.642 4.330 0.312 RESID 778 (L): CA 55.077 55.077 54.838 0.239 RESID 778 (L): CB 42.620 42.620 42.792 -0.172 RESID 778 (L): H 7.644 7.644 7.646 -0.002 RESID 779 (G): N 106.613 106.613 104.396 2.217 RESID 779 (G): CA 45.150 45.150 44.509 0.641 RESID 779 (G): H 7.982 7.982 7.597 0.385 RESID 780 (Y): N 121.620 121.620 119.331 2.289 RESID 780 (Y): HA 4.165 4.165 4.547 -0.382 RESID 780 (Y): CA 59.373 59.373 57.001 2.372 RESID 780 (Y): CB 38.394 38.394 39.639 -1.245 RESID 780 (Y): H 8.174 8.174 7.717 0.457 RESID 781 (D): N 124.225 124.225 126.028 -1.803 RESID 781 (D): HA 4.689 4.689 4.767 -0.078 RESID 781 (D): CA 53.565 53.565 53.618 -0.053 RESID 781 (D): CB 40.115 40.115 39.518 0.597 RESID 781 (D): H 8.650 8.650 8.967 -0.317 RESID 782 (I): N 123.492 123.492 121.632 1.860 RESID 782 (I): HA 4.249 4.249 4.308 -0.059 RESID 782 (I): CA 59.490 59.490 60.583 -1.093 RESID 782 (I): CB 38.425 38.425 37.796 0.629 RESID 782 (I): H 7.300 7.300 7.815 -0.515 RESID 783 (G): N 113.404 113.404 112.596 0.808 RESID 783 (G): CA 44.630 44.630 44.909 -0.279 RESID 783 (G): H 8.345 8.345 8.774 -0.429 RESID 784 (N): N 119.115 119.115 116.239 2.876 RESID 784 (N): HA 4.928 4.928 4.257 0.671 RESID 784 (N): CA 52.055 52.055 53.803 -1.748 RESID 784 (N): CB 37.467 37.467 37.842 -0.375 RESID 784 (N): H 8.476 8.476 8.514 -0.038 RESID 785 (D): N 119.675 119.675 119.416 0.259 RESID 785 (D): HA 4.820 4.820 4.719 0.101 RESID 785 (D): CA 52.365 52.365 53.258 -0.893 RESID 785 (D): CB 39.736 39.736 40.932 -1.196 RESID 785 (D): H 8.081 8.081 7.915 0.166 RESID 786 (P): HA 4.306 4.306 4.334 -0.028 RESID 786 (P): CA 66.213 66.213 65.314 0.899 RESID 786 (P): CB 31.980 31.980 32.111 -0.131 RESID 787 (Q): N 118.154 118.154 118.721 -0.567 RESID 787 (Q): HA 4.178 4.178 4.307 -0.129 RESID 787 (Q): CA 59.433 59.433 58.155 1.278 RESID 787 (Q): CB 27.668 27.668 27.497 0.171 RESID 787 (Q): H 8.413 8.413 8.694 -0.281 RESID 788 (G): N 113.343 113.343 109.728 3.615 RESID 788 (G): CA 47.451 47.451 46.930 0.521 RESID 788 (G): H 8.644 8.644 8.382 0.262 RESID 789 (E): N 121.232 121.232 121.864 -0.632 RESID 789 (E): HA 4.161 4.161 4.092 0.069 RESID 789 (E): CA 59.433 59.433 59.592 -0.159 RESID 789 (E): CB 29.641 29.641 29.363 0.278 RESID 789 (E): H 8.539 8.539 8.741 -0.202 RESID 790 (A): N 122.805 122.805 120.515 2.290 RESID 790 (A): HA 4.273 4.273 4.157 0.116 RESID 790 (A): CA 54.948 54.948 55.091 -0.143 RESID 790 (A): CB 17.901 17.901 18.493 -0.592 RESID 790 (A): H 8.035 8.035 7.612 0.423 RESID 791 (E): N 122.504 122.504 117.035 5.469 RESID 791 (E): HA 4.749 4.749 4.241 0.508 RESID 791 (E): CA 58.467 58.467 57.310 1.157 RESID 791 (E): CB 28.579 28.579 29.863 -1.284 RESID 791 (E): H 8.309 8.309 7.740 0.569 RESID 792 (F): N 119.966 119.966 122.236 -2.270 RESID 792 (F): HA 4.198 4.198 4.246 -0.048 RESID 792 (F): CA 61.619 61.619 60.657 0.962 RESID 792 (F): CB 38.465 38.465 39.227 -0.762 RESID 792 (F): H 8.835 8.835 8.622 0.213 RESID 793 (A): N 119.978 119.978 122.221 -2.243 RESID 793 (A): HA 3.906 3.906 3.625 0.281 RESID 793 (A): CA 55.020 55.020 55.371 -0.351 RESID 793 (A): CB 17.636 17.636 18.072 -0.436 RESID 793 (A): H 8.147 8.147 8.393 -0.246 RESID 794 (R): N 121.286 121.286 116.197 5.089 RESID 794 (R): HA 3.937 3.937 4.086 -0.149 RESID 794 (R): CA 59.636 59.636 58.349 1.288 RESID 794 (R): CB 30.257 30.257 29.794 0.463 RESID 794 (R): H 7.953 7.953 7.698 0.255 RESID 795 (I): N 121.594 121.594 121.351 0.243 RESID 795 (I): HA 3.311 3.311 3.460 -0.149 RESID 795 (I): CA 66.176 66.176 64.958 1.218 RESID 795 (I): CB 38.334 38.334 37.941 0.393 RESID 795 (I): H 8.091 8.091 7.090 1.001 RESID 796 (M): N 118.593 118.593 117.425 1.168 RESID 796 (M): HA 4.266 4.266 3.989 0.277 RESID 796 (M): CA 56.204 56.204 58.990 -2.786 RESID 796 (M): CB 29.453 29.453 31.716 -2.263 RESID 796 (M): H 8.543 8.543 8.123 0.420 RESID 797 (S): N 114.792 114.792 114.586 0.206 RESID 797 (S): HA 4.131 4.131 4.264 -0.133 RESID 797 (S): CA 61.233 61.233 61.534 -0.301 RESID 797 (S): CB 63.017 63.017 63.082 -0.065 RESID 797 (S): H 7.740 7.740 7.550 0.190 RESID 798 (I): N 121.041 121.041 120.344 0.697 RESID 798 (I): HA 3.869 3.869 3.965 -0.096 RESID 798 (I): CA 63.939 63.939 63.803 0.136 RESID 798 (I): CB 38.891 38.891 38.910 -0.019 RESID 798 (I): H 7.352 7.352 7.602 -0.250 RESID 799 (V): N 110.418 110.418 111.765 -1.347 RESID 799 (V): HA 4.211 4.211 3.990 0.221 RESID 799 (V): CA 63.184 63.184 63.421 -0.237 RESID 799 (V): CB 32.410 32.410 32.427 -0.017 RESID 799 (V): H 7.806 7.806 7.826 -0.020 RESID 800 (D): N 119.703 119.703 118.979 0.724 RESID 800 (D): HA 5.257 5.257 5.039 0.218 RESID 800 (D): CA 51.735 51.735 51.740 -0.006 RESID 800 (D): CB 41.334 41.334 41.388 -0.054 RESID 800 (D): H 8.124 8.124 7.464 0.660 RESID 801 (P): HA 4.360 4.360 4.604 -0.244 RESID 801 (P): CA 65.035 65.035 64.087 0.948 RESID 801 (P): CB 31.897 31.897 32.217 -0.320 RESID 802 (N): N 115.156 115.156 116.474 -1.318 RESID 802 (N): HA 4.779 4.779 4.666 0.113 RESID 802 (N): CA 53.228 53.228 53.058 0.170 RESID 802 (N): CB 38.214 38.214 38.758 -0.544 RESID 802 (N): H 8.967 8.967 7.939 1.028 RESID 803 (R): N 117.568 117.568 115.672 1.896 RESID 803 (R): HA 3.849 3.849 4.152 -0.303 RESID 803 (R): CA 56.976 56.976 56.385 0.591 RESID 803 (R): CB 26.440 26.440 26.779 -0.339 RESID 803 (R): H 8.013 8.013 7.747 0.266 RESID 804 (L): N 122.899 122.899 119.934 2.965 RESID 804 (L): HA 4.212 4.212 4.210 0.002 RESID 804 (L): CA 56.161 56.161 55.861 0.300 RESID 804 (L): CB 42.888 42.888 42.242 0.646 RESID 804 (L): H 10.338 10.338 8.902 1.436 RESID 805 (G): N 110.909 110.909 106.496 4.413 RESID 805 (G): CA 45.281 45.281 45.534 -0.253 RESID 805 (G): H 10.955 10.955 9.117 1.838 RESID 806 (V): N 111.683 111.683 113.823 -2.140 RESID 806 (V): HA 4.583 4.583 5.033 -0.450 RESID 806 (V): CA 59.415 59.415 59.261 0.154 RESID 806 (V): CB 36.303 36.303 35.110 1.193 RESID 806 (V): H 6.806 6.806 7.305 -0.499 RESID 807 (V): N 123.649 123.649 119.523 4.126 RESID 807 (V): HA 4.186 4.186 4.349 -0.163 RESID 807 (V): CA 61.680 61.680 60.724 0.957 RESID 807 (V): CB 32.903 32.903 35.091 -2.188 RESID 807 (V): H 9.156 9.156 8.819 0.337 RESID 808 (T): N 116.404 116.404 119.312 -2.908 RESID 808 (T): HA 4.782 4.782 4.804 -0.022 RESID 808 (T): CA 62.526 62.526 59.547 2.979 RESID 808 (T): CB 69.707 69.707 70.663 -0.956 RESID 808 (T): H 7.948 7.948 8.281 -0.333 RESID 809 (F): N 121.514 121.514 125.170 -3.656 RESID 809 (F): HA 3.502 3.502 4.511 -1.009 RESID 809 (F): CA 61.778 61.778 62.646 -0.868 RESID 809 (F): CB 38.435 38.435 39.107 -0.672 RESID 809 (F): H 8.528 8.528 8.308 0.220 RESID 810 (Q): N 116.869 116.869 118.289 -1.420 RESID 810 (Q): HA 3.621 3.621 3.717 -0.096 RESID 810 (Q): CA 58.548 58.548 57.940 0.608 RESID 810 (Q): CB 28.397 28.397 28.035 0.362 RESID 810 (Q): H 8.638 8.638 8.070 0.567 RESID 811 (A): N 121.318 121.318 122.679 -1.361 RESID 811 (A): HA 4.148 4.148 4.002 0.146 RESID 811 (A): CA 55.089 55.089 54.551 0.538 RESID 811 (A): CB 19.240 19.240 18.682 0.558 RESID 811 (A): H 7.795 7.795 7.647 0.148 RESID 812 (F): N 119.498 119.498 116.446 3.052 RESID 812 (F): HA 4.177 4.177 3.841 0.336 RESID 812 (F): CA 60.497 60.497 59.311 1.186 RESID 812 (F): CB 39.026 39.026 38.641 0.385 RESID 812 (F): H 8.093 8.093 7.647 0.446 RESID 813 (I): N 119.554 119.554 117.292 2.262 RESID 813 (I): HA 3.145 3.145 2.601 0.544 RESID 813 (I): CA 62.176 62.176 62.913 -0.738 RESID 813 (I): CB 35.790 35.790 35.679 0.111 RESID 813 (I): H 8.316 8.316 6.477 1.839 RESID 814 (D): N 123.772 123.772 120.122 3.650 RESID 814 (D): HA 4.240 4.240 4.209 0.031 RESID 814 (D): CA 57.903 57.903 57.435 0.468 RESID 814 (D): CB 40.242 40.242 40.882 -0.640 RESID 814 (D): H 8.434 8.434 7.422 1.012 RESID 815 (F): N 121.079 121.079 116.777 4.302 RESID 815 (F): HA 4.173 4.173 4.461 -0.288 RESID 815 (F): CA 61.125 61.125 58.744 2.381 RESID 815 (F): CB 39.292 39.292 37.974 1.318 RESID 815 (F): H 7.904 7.904 6.988 0.916 RESID 816 (M): N 117.231 117.231 121.397 -4.166 RESID 816 (M): HA 3.864 3.864 4.267 -0.403 RESID 816 (M): CA 55.934 55.934 57.857 -1.923 RESID 816 (M): CB 30.451 30.451 30.909 -0.458 RESID 816 (M): H 8.270 8.270 7.321 0.949 RESID 817 (S): N 114.308 114.308 114.781 -0.473 RESID 817 (S): HA 4.209 4.209 4.177 0.032 RESID 817 (S): CA 60.410 60.410 60.660 -0.249 RESID 817 (S): CB 63.328 63.328 62.982 0.346 RESID 817 (S): H 8.100 8.100 7.850 0.250 RESID 818 (R): N 121.459 121.459 118.929 2.530 RESID 818 (R): HA 4.164 4.164 4.327 -0.163 RESID 818 (R): CA 57.468 57.468 58.447 -0.979 RESID 818 (R): CB 30.385 30.385 30.784 -0.399 RESID 818 (R): H 7.329 7.329 7.930 -0.601 RESID 819 (E): N 119.944 119.944 119.425 0.519 RESID 819 (E): HA 4.164 4.164 4.314 -0.150 RESID 819 (E): CA 57.468 57.468 58.267 -0.799 RESID 819 (E): CB 30.526 30.526 29.380 1.146 RESID 819 (E): H 8.059 8.059 7.866 0.193 RESID 820 (T): N 112.658 112.658 116.240 -3.582 RESID 820 (T): HA 4.309 4.309 4.246 0.063 RESID 820 (T): CA 62.191 62.191 62.977 -0.786 RESID 820 (T): CB 69.877 69.877 68.025 1.852 RESID 820 (T): H 7.789 7.789 8.339 -0.550 RESID 821 (A): N 126.145 126.145 123.146 2.999 RESID 821 (A): HA 4.332 4.332 4.180 0.152 RESID 821 (A): CA 52.816 52.816 53.803 -0.987 RESID 821 (A): CB 19.459 19.459 19.135 0.324 RESID 821 (A): H 8.003 8.003 7.457 0.546 RESID 822 (D): N 120.003 120.003 115.241 4.762 RESID 822 (D): HA 4.642 4.642 5.011 -0.369 RESID 822 (D): CA 54.439 54.439 53.321 1.118 RESID 822 (D): CB 40.866 40.866 44.074 -3.208 RESID 822 (D): H 8.330 8.330 7.646 0.684 RESID 823 (T): N 114.181 114.181 115.218 -1.037 RESID 823 (T): HA 4.304 4.304 4.556 -0.252 RESID 823 (T): CA 62.284 62.284 61.703 0.581 RESID 823 (T): CB 69.738 69.738 70.914 -1.176 RESID 823 (T): H 8.093 8.093 8.255 -0.162 RESID 824 (D): N 123.285 123.285 125.594 -2.309 RESID 824 (D): HA 4.651 4.651 4.735 -0.084 RESID 824 (D): CA 54.595 54.595 54.039 0.556 RESID 824 (D): CB 41.145 41.145 42.027 -0.882 RESID 824 (D): H 8.426 8.426 8.432 -0.006 RESID 825 (T): N 114.970 114.970 115.070 -0.100 RESID 825 (T): HA 4.313 4.313 4.274 0.039 RESID 825 (T): CA 62.329 62.329 63.074 -0.745 RESID 825 (T): CB 69.541 69.541 69.372 0.169 RESID 825 (T): H 8.157 8.157 8.189 -0.032 RESID 826 (A): N 124.991 124.991 123.583 1.408 RESID 826 (A): HA 4.201 4.201 4.400 -0.199 RESID 826 (A): CA 54.473 54.473 53.930 0.543 RESID 826 (A): CB 18.696 18.696 19.480 -0.784 RESID 826 (A): H 8.374 8.374 7.770 0.604 RESID 827 (D): N 117.795 117.795 119.524 -1.729 RESID 827 (D): HA 4.462 4.462 4.281 0.181 RESID 827 (D): CA 56.151 56.151 56.810 -0.659 RESID 827 (D): CB 40.929 40.929 40.798 0.131 RESID 827 (D): H 8.255 8.255 9.100 -0.845 RESID 828 (Q): N 120.646 120.646 119.166 1.480 RESID 828 (Q): HA 4.121 4.121 3.862 0.259 RESID 828 (Q): CA 57.950 57.950 58.805 -0.855 RESID 828 (Q): CB 28.586 28.586 28.410 0.176 RESID 828 (Q): H 8.086 8.086 8.365 -0.279 RESID 829 (V): N 120.933 120.933 118.578 2.355 RESID 829 (V): HA 3.551 3.551 3.533 0.018 RESID 829 (V): CA 65.321 65.321 65.346 -0.025 RESID 829 (V): CB 31.750 31.750 31.689 0.061 RESID 829 (V): H 8.048 8.048 7.587 0.461 RESID 830 (M): N 119.386 119.386 119.626 -0.240 RESID 830 (M): HA 4.030 4.030 4.543 -0.513 RESID 830 (M): CA 58.013 58.013 58.494 -0.481 RESID 830 (M): CB 32.110 32.110 32.808 -0.698 RESID 830 (M): H 8.088 8.088 7.598 0.490 RESID 831 (A): N 121.027 121.027 122.504 -1.477 RESID 831 (A): HA 4.075 4.075 3.995 0.080 RESID 831 (A): CA 54.619 54.619 55.252 -0.633 RESID 831 (A): CB 18.126 18.126 18.175 -0.049 RESID 831 (A): H 7.829 7.829 8.781 -0.952 RESID 832 (S): N 114.314 114.314 114.981 -0.667 RESID 832 (S): HA 4.181 4.181 4.043 0.138 RESID 832 (S): CA 61.039 61.039 62.285 -1.246 RESID 832 (S): CB 62.671 62.671 62.850 -0.179 RESID 832 (S): H 7.711 7.711 7.992 -0.281 RESID 833 (F): N 121.898 121.898 120.596 1.302 RESID 833 (F): HA 4.230 4.230 4.105 0.125 RESID 833 (F): CA 58.434 58.434 59.188 -0.754 RESID 833 (F): CB 38.249 38.249 37.969 0.280 RESID 833 (F): H 7.717 7.717 7.069 0.648 RESID 834 (K): N 118.752 118.752 120.582 -1.830 RESID 834 (K): HA 3.622 3.622 3.828 -0.206 RESID 834 (K): CA 59.425 59.425 59.644 -0.219 RESID 834 (K): CB 32.184 32.184 32.321 -0.137 RESID 834 (K): H 7.844 7.844 8.124 -0.280 RESID 835 (I): N 118.528 118.528 117.917 0.611 RESID 835 (I): HA 3.770 3.770 3.734 0.036 RESID 835 (I): CA 63.719 63.719 64.865 -1.147 RESID 835 (I): CB 37.906 37.906 38.312 -0.406 RESID 835 (I): H 7.311 7.311 7.602 -0.291 RESID 836 (L): N 121.176 121.176 116.925 4.251 RESID 836 (L): HA 3.990 3.990 4.345 -0.355 RESID 836 (L): CA 57.166 57.166 56.863 0.303 RESID 836 (L): CB 42.496 42.496 41.730 0.766 RESID 836 (L): H 7.617 7.617 7.301 0.316 RESID 837 (A): N 119.189 119.189 121.385 -2.196 RESID 837 (A): HA 3.924 3.924 4.261 -0.337 RESID 837 (A): CA 53.417 53.417 53.030 0.387 RESID 837 (A): CB 19.392 19.392 17.998 1.394 RESID 837 (A): H 8.092 8.092 8.335 -0.243 RESID 838 (G): N 106.965 106.965 107.681 -0.716 RESID 838 (G): CA 47.029 47.029 46.995 0.034 RESID 838 (G): H 7.667 7.667 7.805 -0.138 RESID 839 (D): N 122.392 122.392 119.671 2.721 RESID 839 (D): HA 4.517 4.517 4.660 -0.143 RESID 839 (D): CA 54.581 54.581 55.391 -0.810 RESID 839 (D): CB 40.584 40.584 40.987 -0.403 RESID 839 (D): H 8.703 8.703 8.347 0.356 RESID 840 (K): N 117.603 117.603 117.509 0.094 RESID 840 (K): HA 4.332 4.332 4.701 -0.369 RESID 840 (K): CA 55.967 55.967 54.791 1.176 RESID 840 (K): CB 33.751 33.751 35.205 -1.454 RESID 840 (K): H 7.592 7.592 8.119 -0.527 RESID 841 (N): N 116.654 116.654 117.067 -0.413 RESID 841 (N): HA 4.642 4.642 5.010 -0.368 RESID 841 (N): CA 53.696 53.696 53.038 0.658 RESID 841 (N): CB 39.256 39.256 39.087 0.169 RESID 841 (N): H 8.689 8.689 8.925 -0.236 RESID 842 (Y): N 112.231 112.231 114.224 -1.993 RESID 842 (Y): HA 5.013 5.013 4.926 0.087 RESID 842 (Y): CA 55.133 55.133 57.142 -2.009 RESID 842 (Y): CB 40.628 40.628 38.988 1.640 RESID 842 (Y): H 6.638 6.638 7.349 -0.711 RESID 843 (I): N 115.455 115.455 118.035 -2.580 RESID 843 (I): HA 4.800 4.800 4.235 0.565 RESID 843 (I): CA 59.462 59.462 59.166 0.296 RESID 843 (I): CB 43.469 43.469 42.670 0.799 RESID 843 (I): H 8.626 8.626 8.952 -0.326 RESID 844 (T): N 117.140 117.140 115.684 1.456 RESID 844 (T): HA 5.393 5.393 4.789 0.604 RESID 844 (T): CA 60.380 60.380 59.190 1.190 RESID 844 (T): CB 71.475 71.475 71.319 0.156 RESID 844 (T): H 9.329 9.329 7.911 1.418 RESID 845 (M): N 119.879 119.879 118.571 1.308 RESID 845 (M): HA 3.852 3.852 4.001 -0.149 RESID 845 (M): CA 60.389 60.389 60.050 0.339 RESID 845 (M): CB 33.110 33.110 31.625 1.485 RESID 845 (M): H 8.555 8.555 9.133 -0.578 RESID 846 (D): N 116.360 116.360 118.153 -1.793 RESID 846 (D): HA 4.310 4.310 4.439 -0.129 RESID 846 (D): CA 57.489 57.489 57.256 0.233 RESID 846 (D): CB 40.672 40.672 40.575 0.097 RESID 846 (D): H 8.375 8.375 8.335 0.040 RESID 847 (E): N 120.575 120.575 118.885 1.690 RESID 847 (E): HA 3.886 3.886 4.033 -0.147 RESID 847 (E): CA 59.754 59.754 59.105 0.649 RESID 847 (E): CB 29.757 29.757 29.711 0.046 RESID 847 (E): H 7.852 7.852 7.779 0.073 RESID 848 (L): N 118.753 118.753 117.193 1.560 RESID 848 (L): HA 3.860 3.860 4.286 -0.426 RESID 848 (L): CA 58.683 58.683 57.822 0.861 RESID 848 (L): CB 42.524 42.524 41.397 1.127 RESID 848 (L): H 7.834 7.834 7.961 -0.127 RESID 849 (R): N 113.976 113.976 119.023 -5.047 RESID 849 (R): HA 3.960 3.960 4.085 -0.125 RESID 849 (R): CA 58.596 58.596 58.429 0.167 RESID 849 (R): CB 30.145 30.145 29.951 0.194 RESID 849 (R): H 8.055 8.055 7.698 0.357 RESID 850 (R): N 118.184 118.184 118.293 -0.109 RESID 850 (R): HA 4.231 4.231 4.144 0.087 RESID 850 (R): CA 58.379 58.379 58.535 -0.156 RESID 850 (R): CB 31.113 31.113 29.677 1.435 RESID 850 (R): H 7.739 7.739 7.616 0.123 RESID 851 (E): N 115.550 115.550 118.589 -3.039 RESID 851 (E): HA 4.380 4.380 4.293 0.087 RESID 851 (E): CA 56.994 56.994 57.941 -0.948 RESID 851 (E): CB 31.685 31.685 30.945 0.740 RESID 851 (E): H 7.591 7.591 7.823 -0.232 RESID 852 (L): N 119.170 119.170 119.615 -0.445 RESID 852 (L): HA 4.926 4.926 4.888 0.038 RESID 852 (L): CA 52.291 52.291 52.097 0.194 RESID 852 (L): CB 42.638 42.638 41.719 0.919 RESID 852 (L): H 7.891 7.891 7.616 0.275 RESID 854 (P): HA 4.305 4.305 4.511 -0.206 RESID 854 (P): CA 66.402 66.402 62.511 3.890 RESID 854 (P): CB 32.324 32.324 32.258 0.066 RESID 855 (D): N 114.853 114.853 118.234 -3.381 RESID 855 (D): HA 4.379 4.379 4.327 0.052 RESID 855 (D): CA 57.058 57.058 57.327 -0.269 RESID 855 (D): CB 39.239 39.239 39.939 -0.700 RESID 855 (D): H 8.796 8.796 8.598 0.198 RESID 856 (Q): N 121.513 121.513 118.686 2.827 RESID 856 (Q): HA 4.240 4.240 3.949 0.291 RESID 856 (Q): CA 58.384 58.384 58.474 -0.090 RESID 856 (Q): CB 29.343 29.343 27.838 1.505 RESID 856 (Q): H 7.471 7.471 8.393 -0.922 RESID 857 (A): N 122.821 122.821 121.756 1.065 RESID 857 (A): HA 3.830 3.830 4.001 -0.171 RESID 857 (A): CA 56.405 56.405 55.805 0.600 RESID 857 (A): CB 17.984 17.984 18.209 -0.225 RESID 857 (A): H 8.889 8.889 8.096 0.793 RESID 858 (E): N 114.091 114.091 119.548 -5.457 RESID 858 (E): HA 4.056 4.056 4.083 -0.027 RESID 858 (E): CA 58.781 58.781 59.389 -0.608 RESID 858 (E): CB 28.667 28.667 29.618 -0.951 RESID 858 (E): H 8.143 8.143 7.704 0.439 RESID 859 (Y): N 120.670 120.670 119.092 1.578 RESID 859 (Y): HA 4.127 4.127 4.275 -0.148 RESID 859 (Y): CA 61.148 61.148 60.995 0.153 RESID 859 (Y): CB 38.738 38.738 37.927 0.811 RESID 859 (Y): H 7.708 7.708 8.611 -0.903 RESID 860 (C): N 115.848 115.848 119.277 -3.429 RESID 860 (C): HA 4.188 4.188 4.018 0.170 RESID 860 (C): CA 64.438 64.438 64.194 0.245 RESID 860 (C): CB 27.465 27.465 27.449 0.016 RESID 860 (C): H 8.119 8.119 8.066 0.053 RESID 861 (I): N 120.124 120.124 120.923 -0.799 RESID 861 (I): HA 3.364 3.364 3.549 -0.185 RESID 861 (I): CA 65.732 65.732 65.845 -0.113 RESID 861 (I): CB 38.722 38.722 37.488 1.234 RESID 861 (I): H 8.451 8.451 8.450 0.001 RESID 862 (A): N 116.691 116.691 120.475 -3.784 RESID 862 (A): HA 4.250 4.250 3.919 0.331 RESID 862 (A): CA 53.428 53.428 54.355 -0.927 RESID 862 (A): CB 19.075 19.075 18.429 0.646 RESID 862 (A): H 7.304 7.304 8.095 -0.791 RESID 863 (R): N 117.259 117.259 115.684 1.575 RESID 863 (R): HA 4.292 4.292 4.242 0.050 RESID 863 (R): CA 56.439 56.439 55.252 1.187 RESID 863 (R): CB 31.458 31.458 31.061 0.397 RESID 863 (R): H 7.357 7.357 7.415 -0.058 RESID 864 (M): N 117.570 117.570 119.382 -1.812 RESID 864 (M): HA 4.598 4.598 4.040 0.558 RESID 864 (M): CA 55.180 55.180 56.584 -1.404 RESID 864 (M): CB 37.428 37.428 33.759 3.669 RESID 864 (M): H 7.147 7.147 7.854 -0.707 RESID 865 (A): N 124.616 124.616 125.742 -1.126 RESID 865 (A): HA 3.933 3.933 4.987 -1.054 RESID 865 (A): CA 49.280 49.280 49.550 -0.270 RESID 865 (A): CB 18.649 18.649 18.753 -0.104 RESID 865 (A): H 8.548 8.548 8.366 0.182 RESID 866 (P): HA 4.519 4.519 4.533 -0.014 RESID 866 (P): CA 62.821 62.821 62.497 0.324 RESID 866 (P): CB 31.991 31.991 32.314 -0.323 RESID 867 (Y): N 122.454 122.454 123.463 -1.009 RESID 867 (Y): HA 4.155 4.155 4.635 -0.480 RESID 867 (Y): CA 56.951 56.951 57.743 -0.792 RESID 867 (Y): CB 43.347 43.347 40.899 2.448 RESID 867 (Y): H 8.127 8.127 8.462 -0.335 RESID 869 (G): N 105.881 105.881 109.708 -3.827 RESID 869 (G): CA 45.090 45.090 42.818 2.272 RESID 869 (G): H 5.440 5.440 6.577 -1.137 RESID 870 (P): HA 4.361 4.361 4.375 -0.014 RESID 870 (P): CA 64.841 64.841 64.561 0.280 RESID 870 (P): CB 31.630 31.630 31.978 -0.348 RESID 871 (D): N 116.217 116.217 119.354 -3.137 RESID 871 (D): HA 4.636 4.636 4.925 -0.289 RESID 871 (D): CA 52.950 52.950 53.782 -0.832 RESID 871 (D): CB 39.150 39.150 40.936 -1.786 RESID 871 (D): H 9.263 9.263 8.217 1.046 RESID 872 (S): N 112.352 112.352 115.192 -2.840 RESID 872 (S): HA 3.530 3.530 4.332 -0.802 RESID 872 (S): CA 59.184 59.184 59.160 0.024 RESID 872 (S): CB 63.286 63.286 64.207 -0.921 RESID 872 (S): H 7.487 7.487 7.600 -0.113 RESID 873 (V): N 113.588 113.588 114.392 -0.804 RESID 873 (V): HA 4.753 4.753 4.710 0.043 RESID 873 (V): CA 58.068 58.068 58.255 -0.187 RESID 873 (V): CB 32.917 32.917 33.477 -0.560 RESID 873 (V): H 6.411 6.411 7.899 -1.488 RESID 874 (P): HA 4.330 4.330 4.306 0.024 RESID 874 (P): CA 64.310 64.310 64.388 -0.078 RESID 874 (P): CB 31.623 31.623 29.945 1.678 RESID 875 (G): N 112.109 112.109 112.028 0.081 RESID 875 (G): CA 45.492 45.492 44.690 0.802 RESID 875 (G): H 8.798 8.798 8.235 0.563 RESID 876 (A): N 120.267 120.267 123.703 -3.436 RESID 876 (A): HA 4.137 4.137 4.382 -0.245 RESID 876 (A): CA 53.263 53.263 53.136 0.127 RESID 876 (A): CB 20.554 20.554 20.175 0.379 RESID 876 (A): H 7.762 7.762 7.994 -0.232 RESID 877 (L): N 125.696 125.696 121.376 4.320 RESID 877 (L): HA 4.804 4.804 5.128 -0.324 RESID 877 (L): CA 54.292 54.292 53.725 0.567 RESID 877 (L): CB 44.841 44.841 46.067 -1.226 RESID 877 (L): H 9.598 9.598 9.234 0.364 RESID 878 (D): N 119.836 119.836 122.770 -2.934 RESID 878 (D): HA 4.919 4.919 5.041 -0.122 RESID 878 (D): CA 52.130 52.130 53.038 -0.908 RESID 878 (D): CB 40.798 40.798 42.530 -1.732 RESID 878 (D): H 9.028 9.028 8.742 0.286 RESID 879 (Y): N 126.600 126.600 123.221 3.379 RESID 879 (Y): HA 4.618 4.618 4.505 0.113 RESID 879 (Y): CA 59.557 59.557 59.987 -0.430 RESID 879 (Y): CB 37.524 37.524 38.562 -1.038 RESID 879 (Y): H 7.454 7.454 8.288 -0.834 RESID 880 (M): N 119.910 119.910 119.015 0.895 RESID 880 (M): HA 4.619 4.619 3.755 0.864 RESID 880 (M): CA 56.205 56.205 56.214 -0.009 RESID 880 (M): CB 32.338 32.338 30.851 1.487 RESID 880 (M): H 7.620 7.620 7.491 0.129 RESID 881 (S): N 114.353 114.353 113.303 1.050 RESID 881 (S): HA 4.501 4.501 4.397 0.104 RESID 881 (S): CA 58.957 58.957 58.406 0.551 RESID 881 (S): CB 64.284 64.284 63.191 1.093 RESID 881 (S): H 7.721 7.721 7.931 -0.210 RESID 882 (F): N 122.746 122.746 124.242 -1.496 RESID 882 (F): HA 4.749 4.749 4.516 0.233 RESID 882 (F): CA 59.451 59.451 60.454 -1.003 RESID 882 (F): CB 40.296 40.296 38.787 1.509 RESID 882 (F): H 7.386 7.386 7.777 -0.391 RESID 883 (S): N 120.214 120.214 114.376 5.838 RESID 883 (S): HA 4.338 4.338 3.847 0.491 RESID 883 (S): CA 57.455 57.455 60.444 -2.989 RESID 883 (S): CB 64.684 64.684 62.966 1.718 RESID 883 (S): H 7.464 7.464 8.633 -1.169 RESID 884 (T): N 110.671 110.671 110.252 0.419 RESID 884 (T): HA 4.008 4.008 4.418 -0.410 RESID 884 (T): CA 63.367 63.367 61.797 1.570 RESID 884 (T): CB 69.088 69.088 70.382 -1.294 RESID 884 (T): H 7.993 7.993 7.760 0.233 RESID 885 (A): N 125.453 125.453 124.446 1.007 RESID 885 (A): HA 4.270 4.270 4.616 -0.346 RESID 885 (A): CA 52.160 52.160 52.506 -0.346 RESID 885 (A): CB 19.310 19.310 21.300 -1.990 RESID 885 (A): H 7.905 7.905 7.396 0.509 RESID 886 (L): N 120.791 120.791 117.461 3.330 RESID 886 (L): HA 4.047 4.047 5.579 -1.532 RESID 886 (L): CA 55.496 55.496 53.764 1.732 RESID 886 (L): CB 42.339 42.339 45.063 -2.724 RESID 886 (L): H 8.087 8.087 8.145 -0.058 RESID 887 (Y): N 121.620 121.620 117.402 4.218 RESID 887 (Y): HA 4.403 4.403 5.048 -0.645 RESID 887 (Y): CA 58.794 58.794 57.112 1.681 RESID 887 (Y): CB 38.621 38.621 39.580 -0.959 RESID 887 (Y): H 8.272 8.272 8.492 -0.220 RESID 888 (G): N 112.443 112.443 107.333 5.110 RESID 888 (G): CA 45.195 45.195 45.387 -0.192 RESID 888 (G): H 8.087 8.087 7.539 0.548 RESID 889 (E): N 120.272 120.272 117.966 2.306 RESID 889 (E): HA 4.295 4.295 4.477 -0.182 RESID 889 (E): CA 56.593 56.593 55.511 1.082 RESID 889 (E): CB 30.601 30.601 31.925 -1.324 RESID 889 (E): H 7.991 7.991 7.718 0.273 RESID 890 (S): N 116.330 116.330 119.624 -3.294 RESID 890 (S): HA 4.452 4.452 4.849 -0.397 RESID 890 (S): CA 58.334 58.334 57.677 0.657 RESID 890 (S): CB 64.174 64.174 65.312 -1.138 RESID 890 (S): H 8.325 8.325 7.998 0.327 RESID 891 (D): N 122.987 122.987 120.107 2.880 RESID 891 (D): HA 4.652 4.652 4.794 -0.142 RESID 891 (D): CA 54.534 54.534 55.276 -0.742 RESID 891 (D): CB 40.981 40.981 41.168 -0.187 RESID 891 (D): H 8.387 8.387 8.500 -0.113 N HA C CA CB H RESID 744 (S): -0.318 -0.309 ----- 0.556 0.147 0.417 RESID 745 (Q): -0.011 -0.093 ----- -0.463 -0.221 0.092 RESID 746 (E): -0.881 -0.026 ----- 0.415 0.376 0.116 RESID 747 (Q): 1.284 -0.179 ----- -0.496 0.713 -0.149 RESID 748 (M): 1.137 -0.260 ----- -0.874 -1.566 0.142 RESID 749 (N): -1.703 0.058 ----- -0.851 -0.530 0.158 RESID 750 (E): 2.337 0.208 ----- 0.726 0.463 -0.269 RESID 751 (F): -1.018 0.644 ----- -3.787 -1.434 0.528 RESID 752 (R): 0.772 -0.225 ----- -3.009 0.264 0.392 RESID 753 (A): -1.394 0.036 ----- 0.214 -0.182 -0.415 RESID 754 (S): -0.373 0.119 ----- 0.629 -0.173 -0.039 RESID 755 (F): -1.571 -0.323 ----- 2.055 1.026 0.207 RESID 756 (N): -4.195 0.756 ----- 0.318 -0.648 0.580 RESID 757 (H): 0.577 -0.187 ----- -0.391 -0.242 -0.294 RESID 758 (F): -4.098 -0.373 ----- 0.241 0.392 -0.819 RESID 759 (D): 1.849 -0.132 ----- 0.261 -0.350 -0.986 RESID 760 (R): 1.319 0.125 ----- 1.508 0.075 0.183 RESID 761 (D): -2.806 -0.040 ----- -1.308 -1.625 0.794 RESID 762 (H): 0.638 -0.210 ----- -0.397 -0.605 0.140 RESID 763 (S): 2.711 0.050 ----- 0.003 0.368 1.474 RESID 764 (G): 5.013 ----- ----- 0.400 ----- 1.680 RESID 765 (T): -0.665 -0.154 ----- -0.986 0.541 0.058 RESID 766 (L): -0.851 0.051 ----- 0.013 -1.699 0.110 RESID 767 (G): 1.486 ----- ----- 0.219 ----- 0.025 RESID 768 (P): ----- -0.148 ----- 1.452 -0.005 ----- RESID 769 (E): -3.320 -0.050 ----- 0.223 -0.187 -0.087 RESID 770 (E): 0.702 -0.142 ----- -0.260 1.056 -0.807 RESID 771 (F): 0.777 0.135 ----- -0.806 -0.206 0.656 RESID 772 (K): -0.176 -0.783 ----- 0.992 -0.664 0.757 RESID 773 (A): -2.828 -0.359 ----- 0.511 -0.433 -1.083 RESID 774 (C): 4.648 0.337 ----- -0.143 -0.638 0.049 RESID 775 (L): -0.237 0.232 ----- 0.824 -0.728 1.338 RESID 776 (I): 3.205 0.104 ----- 1.099 0.812 0.425 RESID 777 (S): 3.942 0.199 ----- 0.448 -0.021 0.427 RESID 778 (L): 6.942 0.312 ----- 0.239 -0.172 -0.002 RESID 779 (G): 2.217 ----- ----- 0.641 ----- 0.385 RESID 780 (Y): 2.289 -0.382 ----- 2.372 -1.245 0.457 RESID 781 (D): -1.803 -0.078 ----- -0.053 0.597 -0.317 RESID 782 (I): 1.860 -0.059 ----- -1.093 0.629 -0.515 RESID 783 (G): 0.808 ----- ----- -0.279 ----- -0.429 RESID 784 (N): 2.876 0.671 ----- -1.748 -0.375 -0.038 RESID 785 (D): 0.259 0.101 ----- -0.893 -1.196 0.166 RESID 786 (P): ----- -0.028 ----- 0.899 -0.131 ----- RESID 787 (Q): -0.567 -0.129 ----- 1.278 0.171 -0.281 RESID 788 (G): 3.615 ----- ----- 0.521 ----- 0.262 RESID 789 (E): -0.632 0.069 ----- -0.159 0.278 -0.202 RESID 790 (A): 2.290 0.116 ----- -0.143 -0.592 0.423 RESID 791 (E): 5.469 0.508 ----- 1.157 -1.284 0.569 RESID 792 (F): -2.270 -0.048 ----- 0.962 -0.762 0.213 RESID 793 (A): -2.243 0.281 ----- -0.351 -0.436 -0.246 RESID 794 (R): 5.089 -0.149 ----- 1.288 0.463 0.255 RESID 795 (I): 0.243 -0.149 ----- 1.218 0.393 1.001 RESID 796 (M): 1.168 0.277 ----- -2.786 -2.263 0.420 RESID 797 (S): 0.206 -0.133 ----- -0.301 -0.065 0.190 RESID 798 (I): 0.697 -0.096 ----- 0.136 -0.019 -0.250 RESID 799 (V): -1.347 0.221 ----- -0.237 -0.017 -0.020 RESID 800 (D): 0.724 0.218 ----- -0.006 -0.054 0.660 RESID 801 (P): ----- -0.244 ----- 0.948 -0.320 ----- RESID 802 (N): -1.318 0.113 ----- 0.170 -0.544 1.028 RESID 803 (R): 1.896 -0.303 ----- 0.591 -0.339 0.266 RESID 804 (L): 2.965 0.002 ----- 0.300 0.646 1.436 RESID 805 (G): 4.413 ----- ----- -0.253 ----- 1.838 RESID 806 (V): -2.140 -0.450 ----- 0.154 1.193 -0.499 RESID 807 (V): 4.126 -0.163 ----- 0.957 -2.188 0.337 RESID 808 (T): -2.908 -0.022 ----- 2.979 -0.956 -0.333 RESID 809 (F): -3.656 -1.009 ----- -0.868 -0.672 0.220 RESID 810 (Q): -1.420 -0.096 ----- 0.608 0.362 0.567 RESID 811 (A): -1.361 0.146 ----- 0.538 0.558 0.148 RESID 812 (F): 3.052 0.336 ----- 1.186 0.385 0.446 RESID 813 (I): 2.262 0.544 ----- -0.738 0.111 1.839 RESID 814 (D): 3.650 0.031 ----- 0.468 -0.640 1.012 RESID 815 (F): 4.302 -0.288 ----- 2.381 1.318 0.916 RESID 816 (M): -4.166 -0.403 ----- -1.923 -0.458 0.949 RESID 817 (S): -0.473 0.032 ----- -0.249 0.346 0.250 RESID 818 (R): 2.530 -0.163 ----- -0.979 -0.399 -0.601 RESID 819 (E): 0.519 -0.150 ----- -0.799 1.146 0.193 RESID 820 (T): -3.582 0.063 ----- -0.786 1.852 -0.550 RESID 821 (A): 2.999 0.152 ----- -0.987 0.324 0.546 RESID 822 (D): 4.762 -0.369 ----- 1.118 -3.208 0.684 RESID 823 (T): -1.037 -0.252 ----- 0.581 -1.176 -0.162 RESID 824 (D): -2.309 -0.084 ----- 0.556 -0.882 -0.006 RESID 825 (T): -0.100 0.039 ----- -0.745 0.169 -0.032 RESID 826 (A): 1.408 -0.199 ----- 0.543 -0.784 0.604 RESID 827 (D): -1.729 0.181 ----- -0.659 0.131 -0.845 RESID 828 (Q): 1.480 0.259 ----- -0.855 0.176 -0.279 RESID 829 (V): 2.355 0.018 ----- -0.025 0.061 0.461 RESID 830 (M): -0.240 -0.513 ----- -0.481 -0.698 0.490 RESID 831 (A): -1.477 0.080 ----- -0.633 -0.049 -0.952 RESID 832 (S): -0.667 0.138 ----- -1.246 -0.179 -0.281 RESID 833 (F): 1.302 0.125 ----- -0.754 0.280 0.648 RESID 834 (K): -1.830 -0.206 ----- -0.219 -0.137 -0.280 RESID 835 (I): 0.611 0.036 ----- -1.147 -0.406 -0.291 RESID 836 (L): 4.251 -0.355 ----- 0.303 0.766 0.316 RESID 837 (A): -2.196 -0.337 ----- 0.387 1.394 -0.243 RESID 838 (G): -0.716 ----- ----- 0.034 ----- -0.138 RESID 839 (D): 2.721 -0.143 ----- -0.810 -0.403 0.356 RESID 840 (K): 0.094 -0.369 ----- 1.176 -1.454 -0.527 RESID 841 (N): -0.413 -0.368 ----- 0.658 0.169 -0.236 RESID 842 (Y): -1.993 0.087 ----- -2.009 1.640 -0.711 RESID 843 (I): -2.580 0.565 ----- 0.296 0.799 -0.326 RESID 844 (T): 1.456 0.604 ----- 1.190 0.156 1.418 RESID 845 (M): 1.308 -0.149 ----- 0.339 1.485 -0.578 RESID 846 (D): -1.793 -0.129 ----- 0.233 0.097 0.040 RESID 847 (E): 1.690 -0.147 ----- 0.649 0.046 0.073 RESID 848 (L): 1.560 -0.426 ----- 0.861 1.127 -0.127 RESID 849 (R): -5.047 -0.125 ----- 0.167 0.194 0.357 RESID 850 (R): -0.109 0.087 ----- -0.156 1.435 0.123 RESID 851 (E): -3.039 0.087 ----- -0.948 0.740 -0.232 RESID 852 (L): -0.445 0.038 ----- 0.194 0.919 0.275 RESID 854 (P): ----- -0.206 ----- 3.890 0.066 ----- RESID 855 (D): -3.381 0.052 ----- -0.269 -0.700 0.198 RESID 856 (Q): 2.827 0.291 ----- -0.090 1.505 -0.922 RESID 857 (A): 1.065 -0.171 ----- 0.600 -0.225 0.793 RESID 858 (E): -5.457 -0.027 ----- -0.608 -0.951 0.439 RESID 859 (Y): 1.578 -0.148 ----- 0.153 0.811 -0.903 RESID 860 (C): -3.429 0.170 ----- 0.245 0.016 0.053 RESID 861 (I): -0.799 -0.185 ----- -0.113 1.234 0.001 RESID 862 (A): -3.784 0.331 ----- -0.927 0.646 -0.791 RESID 863 (R): 1.575 0.050 ----- 1.187 0.397 -0.058 RESID 864 (M): -1.812 0.558 ----- -1.404 3.669 -0.707 RESID 865 (A): -1.126 -1.054 ----- -0.270 -0.104 0.182 RESID 866 (P): ----- -0.014 ----- 0.324 -0.323 ----- RESID 867 (Y): -1.009 -0.480 ----- -0.792 2.448 -0.335 RESID 869 (G): -3.827 ----- ----- 2.272 ----- -1.137 RESID 870 (P): ----- -0.014 ----- 0.280 -0.348 ----- RESID 871 (D): -3.137 -0.289 ----- -0.832 -1.786 1.046 RESID 872 (S): -2.840 -0.802 ----- 0.024 -0.921 -0.113 RESID 873 (V): -0.804 0.043 ----- -0.187 -0.560 -1.488 RESID 874 (P): ----- 0.024 ----- -0.078 1.678 ----- RESID 875 (G): 0.081 ----- ----- 0.802 ----- 0.563 RESID 876 (A): -3.436 -0.245 ----- 0.127 0.379 -0.232 RESID 877 (L): 4.320 -0.324 ----- 0.567 -1.226 0.364 RESID 878 (D): -2.934 -0.122 ----- -0.908 -1.732 0.286 RESID 879 (Y): 3.379 0.113 ----- -0.430 -1.038 -0.834 RESID 880 (M): 0.895 0.864 ----- -0.009 1.487 0.129 RESID 881 (S): 1.050 0.104 ----- 0.551 1.093 -0.210 RESID 882 (F): -1.496 0.233 ----- -1.003 1.509 -0.391 RESID 883 (S): 5.838 0.491 ----- -2.989 1.718 -1.169 RESID 884 (T): 0.419 -0.410 ----- 1.570 -1.294 0.233 RESID 885 (A): 1.007 -0.346 ----- -0.346 -1.990 0.509 RESID 886 (L): 3.330 -1.532 ----- 1.732 -2.724 -0.058 RESID 887 (Y): 4.218 -0.645 ----- 1.681 -0.959 -0.220 RESID 888 (G): 5.110 ----- ----- -0.192 ----- 0.548 RESID 889 (E): 2.306 -0.182 ----- 1.082 -1.324 0.273 RESID 890 (S): -3.294 -0.397 ----- 0.657 -1.138 0.327 RESID 891 (D): 2.880 -0.142 ----- -0.742 -0.187 -0.113 DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 140 Average Difference: -0.288 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 157 Average Difference: 0.036 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 147 Average Difference: -0.058 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 137 Average Difference: 0.057 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 140 Average Difference: -0.099 +/- 0.604 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 123.448 -1.363 RESID 743 (I): HA 4.356 4.356 4.088 0.268 RESID 743 (I): CA 60.624 60.624 62.130 -1.506 RESID 743 (I): CB 39.023 39.023 38.676 0.347 RESID 743 (I): H 8.122 8.122 7.793 0.329 RESID 744 (S): N 123.378 123.378 120.431 2.947 RESID 744 (S): HA 4.472 4.472 4.593 -0.121 RESID 744 (S): CA 57.581 57.581 57.649 -0.068 RESID 744 (S): CB 65.276 65.276 65.045 0.231 RESID 744 (S): H 8.844 8.844 8.276 0.568 RESID 745 (Q): N 121.612 121.612 122.454 -0.842 RESID 745 (Q): HA 3.978 3.978 4.027 -0.049 RESID 745 (Q): CA 58.887 58.887 59.763 -0.875 RESID 745 (Q): CB 28.526 28.526 28.603 -0.077 RESID 745 (Q): H 9.035 9.035 8.870 0.165 RESID 746 (E): N 118.618 118.618 118.966 -0.348 RESID 746 (E): HA 4.034 4.034 4.158 -0.124 RESID 746 (E): CA 60.297 60.297 59.110 1.187 RESID 746 (E): CB 28.944 28.944 28.636 0.308 RESID 746 (E): H 8.718 8.718 8.778 -0.060 RESID 747 (Q): N 120.436 120.436 119.180 1.256 RESID 747 (Q): HA 3.824 3.824 3.987 -0.163 RESID 747 (Q): CA 58.504 58.504 58.797 -0.293 RESID 747 (Q): CB 28.955 28.955 28.283 0.672 RESID 747 (Q): H 7.821 7.821 8.216 -0.395 RESID 748 (M): N 119.174 119.174 117.619 1.555 RESID 748 (M): HA 4.228 4.228 4.524 -0.296 RESID 748 (M): CA 58.305 58.305 59.245 -0.940 RESID 748 (M): CB 30.922 30.922 32.346 -1.424 RESID 748 (M): H 8.477 8.477 8.703 -0.226 RESID 749 (N): N 117.610 117.610 119.501 -1.891 RESID 749 (N): HA 4.505 4.505 4.453 0.052 RESID 749 (N): CA 55.962 55.962 56.752 -0.789 RESID 749 (N): CB 37.905 37.905 38.389 -0.484 RESID 749 (N): H 8.302 8.302 8.024 0.278 RESID 750 (E): N 122.737 122.737 119.887 2.850 RESID 750 (E): HA 4.246 4.246 4.115 0.131 RESID 750 (E): CA 59.525 59.525 58.973 0.552 RESID 750 (E): CB 29.409 29.409 28.968 0.441 RESID 750 (E): H 7.789 7.789 7.942 -0.153 RESID 751 (F): N 120.358 120.358 121.633 -1.275 RESID 751 (F): HA 4.978 4.978 4.401 0.577 RESID 751 (F): CA 58.643 58.643 62.210 -3.567 RESID 751 (F): CB 37.478 37.478 38.822 -1.344 RESID 751 (F): H 8.772 8.772 8.286 0.486 RESID 752 (R): N 120.173 120.173 119.479 0.694 RESID 752 (R): HA 4.147 4.147 4.331 -0.184 RESID 752 (R): CA 56.801 56.801 59.907 -3.106 RESID 752 (R): CB 30.362 30.362 30.120 0.242 RESID 752 (R): H 8.990 8.990 8.756 0.234 RESID 753 (A): N 120.965 120.965 121.860 -0.895 RESID 753 (A): HA 4.255 4.255 4.271 -0.016 RESID 753 (A): CA 55.425 55.425 55.133 0.292 RESID 753 (A): CB 18.012 18.012 18.250 -0.239 RESID 753 (A): H 8.136 8.136 8.497 -0.361 RESID 754 (S): N 115.350 115.350 116.240 -0.890 RESID 754 (S): HA 4.451 4.451 4.433 0.018 RESID 754 (S): CA 63.045 63.045 62.619 0.426 RESID 754 (S): CB 63.111 63.111 63.413 -0.302 RESID 754 (S): H 8.366 8.366 8.377 -0.011 RESID 755 (F): N 121.902 121.902 122.974 -1.072 RESID 755 (F): HA 3.986 3.986 4.334 -0.348 RESID 755 (F): CA 62.353 62.353 60.465 1.889 RESID 755 (F): CB 40.165 40.165 39.180 0.985 RESID 755 (F): H 8.498 8.498 8.383 0.115 RESID 756 (N): N 114.071 114.071 117.515 -3.444 RESID 756 (N): HA 4.530 4.530 3.756 0.774 RESID 756 (N): CA 55.804 55.804 55.299 0.505 RESID 756 (N): CB 37.933 37.933 38.523 -0.591 RESID 756 (N): H 8.722 8.722 8.054 0.668 RESID 757 (H): N 119.524 119.524 118.979 0.545 RESID 757 (H): HA 4.122 4.122 4.259 -0.137 RESID 757 (H): CA 59.470 59.470 58.556 0.914 RESID 757 (H): CB 30.047 30.047 30.277 -0.230 RESID 757 (H): H 8.027 8.027 8.159 -0.132 RESID 758 (F): N 113.439 113.439 114.392 -0.953 RESID 758 (F): HA 4.107 4.107 4.365 -0.258 RESID 758 (F): CA 60.068 60.068 59.491 0.577 RESID 758 (F): CB 39.988 39.988 39.895 0.093 RESID 758 (F): H 7.322 7.322 8.002 -0.680 RESID 759 (D): N 121.632 121.632 119.870 1.762 RESID 759 (D): HA 4.616 4.616 4.726 -0.110 RESID 759 (D): CA 52.608 52.608 52.534 0.074 RESID 759 (D): CB 38.681 38.681 39.160 -0.479 RESID 759 (D): H 7.439 7.439 8.240 -0.801 RESID 760 (R): N 123.429 123.429 120.977 2.452 RESID 760 (R): HA 3.825 3.825 3.872 -0.047 RESID 760 (R): CA 58.631 58.631 56.981 1.650 RESID 760 (R): CB 30.073 30.073 30.176 -0.103 RESID 760 (R): H 7.797 7.797 7.630 0.167 RESID 761 (D): N 115.027 115.027 117.643 -2.616 RESID 761 (D): HA 4.481 4.481 4.603 -0.122 RESID 761 (D): CA 52.478 52.478 53.849 -1.371 RESID 761 (D): CB 39.500 39.500 41.341 -1.841 RESID 761 (D): H 8.470 8.470 7.699 0.771 RESID 762 (H): N 117.442 117.442 115.705 1.737 RESID 762 (H): HA 4.237 4.237 4.443 -0.206 RESID 762 (H): CA 56.493 56.493 56.846 -0.353 RESID 762 (H): CB 26.581 26.581 27.025 -0.444 RESID 762 (H): H 7.716 7.716 7.606 0.110 RESID 763 (S): N 117.624 117.624 114.801 2.823 RESID 763 (S): HA 4.441 4.441 4.453 -0.012 RESID 763 (S): CA 59.706 59.706 60.203 -0.497 RESID 763 (S): CB 65.228 65.228 64.284 0.943 RESID 763 (S): H 9.708 9.708 8.216 1.492 RESID 764 (G): N 117.320 117.320 108.047 9.273 RESID 764 (G): CA 45.759 45.759 45.870 -0.111 RESID 764 (G): H 11.185 11.185 9.311 1.874 RESID 765 (T): N 110.392 110.392 110.584 -0.192 RESID 765 (T): HA 5.197 5.197 5.302 -0.105 RESID 765 (T): CA 59.125 59.125 60.451 -1.326 RESID 765 (T): CB 73.022 73.022 72.194 0.828 RESID 765 (T): H 7.972 7.972 7.432 0.540 RESID 766 (L): N 117.658 117.658 119.751 -2.093 RESID 766 (L): HA 4.824 4.824 4.630 0.194 RESID 766 (L): CA 52.752 52.752 53.153 -0.401 RESID 766 (L): CB 45.213 45.213 47.066 -1.853 RESID 766 (L): H 8.589 8.589 8.487 0.102 RESID 767 (G): N 108.644 108.644 107.308 1.336 RESID 767 (G): CA 43.936 43.936 43.364 0.572 RESID 767 (G): H 8.601 8.601 8.385 0.216 RESID 768 (P): HA 4.281 4.281 4.444 -0.163 RESID 768 (P): CA 66.873 66.873 65.300 1.573 RESID 768 (P): CB 32.191 32.191 32.159 0.032 RESID 769 (E): N 115.170 115.170 120.439 -5.269 RESID 769 (E): HA 3.932 3.932 3.862 0.070 RESID 769 (E): CA 59.773 59.773 59.675 0.098 RESID 769 (E): CB 28.828 28.828 29.168 -0.340 RESID 769 (E): H 8.649 8.649 8.827 -0.178 RESID 770 (E): N 121.294 121.294 120.673 0.621 RESID 770 (E): HA 4.113 4.113 4.217 -0.104 RESID 770 (E): CA 59.618 59.618 59.860 -0.242 RESID 770 (E): CB 30.303 30.303 29.375 0.928 RESID 770 (E): H 7.846 7.846 8.131 -0.285 RESID 771 (F): N 119.292 119.292 118.660 0.632 RESID 771 (F): HA 4.242 4.242 4.126 0.116 RESID 771 (F): CA 59.104 59.104 59.544 -0.440 RESID 771 (F): CB 38.726 38.726 38.953 -0.227 RESID 771 (F): H 8.876 8.876 8.592 0.284 RESID 772 (K): N 120.139 120.139 120.554 -0.415 RESID 772 (K): HA 3.176 3.176 3.944 -0.768 RESID 772 (K): CA 60.485 60.485 59.564 0.921 RESID 772 (K): CB 31.684 31.684 32.171 -0.487 RESID 772 (K): H 8.404 8.404 7.683 0.721 RESID 773 (A): N 118.856 118.856 121.130 -2.274 RESID 773 (A): HA 3.792 3.792 4.198 -0.406 RESID 773 (A): CA 54.967 54.967 54.192 0.775 RESID 773 (A): CB 17.946 17.946 18.426 -0.480 RESID 773 (A): H 7.180 7.180 7.955 -0.775 RESID 774 (C): N 121.600 121.600 118.272 3.328 RESID 774 (C): HA 3.186 3.186 2.678 0.508 RESID 774 (C): CA 61.579 61.579 62.264 -0.685 RESID 774 (C): CB 26.030 26.030 26.729 -0.699 RESID 774 (C): H 7.731 7.731 7.468 0.263 RESID 775 (L): N 120.029 120.029 119.179 0.850 RESID 775 (L): HA 3.839 3.839 3.607 0.232 RESID 775 (L): CA 58.349 58.349 57.345 1.004 RESID 775 (L): CB 40.528 40.528 41.125 -0.597 RESID 775 (L): H 8.353 8.353 7.204 1.149 RESID 776 (I): N 121.900 121.900 118.421 3.479 RESID 776 (I): HA 4.229 4.229 4.175 0.054 RESID 776 (I): CA 65.523 65.523 64.335 1.188 RESID 776 (I): CB 38.261 38.261 37.671 0.590 RESID 776 (I): H 8.405 8.405 7.273 1.132 RESID 777 (S): N 119.490 119.490 116.586 2.904 RESID 777 (S): HA 4.435 4.435 4.347 0.088 RESID 777 (S): CA 61.843 61.843 61.253 0.590 RESID 777 (S): CB 62.953 62.953 62.980 -0.027 RESID 777 (S): H 8.144 8.144 7.779 0.365 RESID 778 (L): N 122.142 122.142 120.228 1.914 RESID 778 (L): HA 4.642 4.642 4.540 0.102 RESID 778 (L): CA 55.077 55.077 55.177 -0.100 RESID 778 (L): CB 42.620 42.620 42.679 -0.060 RESID 778 (L): H 7.644 7.644 7.618 0.026 RESID 779 (G): N 106.613 106.613 105.738 0.875 RESID 779 (G): CA 45.150 45.150 44.580 0.570 RESID 779 (G): H 7.982 7.982 7.666 0.316 RESID 780 (Y): N 121.620 121.620 119.584 2.036 RESID 780 (Y): HA 4.165 4.165 4.595 -0.430 RESID 780 (Y): CA 59.373 59.373 57.556 1.817 RESID 780 (Y): CB 38.394 38.394 39.457 -1.063 RESID 780 (Y): H 8.174 8.174 7.769 0.405 RESID 781 (D): N 124.225 124.225 124.921 -0.696 RESID 781 (D): HA 4.689 4.689 4.756 -0.067 RESID 781 (D): CA 53.565 53.565 53.788 -0.223 RESID 781 (D): CB 40.115 40.115 39.614 0.501 RESID 781 (D): H 8.650 8.650 8.918 -0.268 RESID 782 (I): N 123.492 123.492 120.714 2.778 RESID 782 (I): HA 4.249 4.249 4.354 -0.105 RESID 782 (I): CA 59.490 59.490 60.538 -1.048 RESID 782 (I): CB 38.425 38.425 36.727 1.698 RESID 782 (I): H 7.300 7.300 7.559 -0.259 RESID 783 (G): N 113.404 113.404 113.046 0.358 RESID 783 (G): CA 44.630 44.630 44.773 -0.143 RESID 783 (G): H 8.345 8.345 8.264 0.081 RESID 784 (N): N 119.115 119.115 117.337 1.778 RESID 784 (N): HA 4.928 4.928 4.297 0.631 RESID 784 (N): CA 52.055 52.055 53.958 -1.903 RESID 784 (N): CB 37.467 37.467 37.776 -0.309 RESID 784 (N): H 8.476 8.476 7.805 0.671 RESID 785 (D): N 119.675 119.675 118.167 1.508 RESID 785 (D): HA 4.820 4.820 4.999 -0.179 RESID 785 (D): CA 52.365 52.365 52.077 0.288 RESID 785 (D): CB 39.736 39.736 41.511 -1.775 RESID 785 (D): H 8.081 8.081 8.065 0.016 RESID 786 (P): HA 4.306 4.306 4.380 -0.074 RESID 786 (P): CA 66.213 66.213 65.207 1.006 RESID 786 (P): CB 31.980 31.980 32.230 -0.250 RESID 787 (Q): N 118.154 118.154 118.857 -0.703 RESID 787 (Q): HA 4.178 4.178 4.284 -0.106 RESID 787 (Q): CA 59.433 59.433 58.286 1.147 RESID 787 (Q): CB 27.668 27.668 27.448 0.220 RESID 787 (Q): H 8.413 8.413 8.699 -0.286 RESID 788 (G): N 113.343 113.343 109.262 4.081 RESID 788 (G): CA 47.451 47.451 46.795 0.656 RESID 788 (G): H 8.644 8.644 8.367 0.277 RESID 789 (E): N 121.232 121.232 121.863 -0.631 RESID 789 (E): HA 4.161 4.161 4.149 0.012 RESID 789 (E): CA 59.433 59.433 59.739 -0.305 RESID 789 (E): CB 29.641 29.641 29.478 0.163 RESID 789 (E): H 8.539 8.539 8.738 -0.199 RESID 790 (A): N 122.805 122.805 120.582 2.223 RESID 790 (A): HA 4.273 4.273 4.160 0.113 RESID 790 (A): CA 54.948 54.948 55.155 -0.207 RESID 790 (A): CB 17.901 17.901 18.473 -0.572 RESID 790 (A): H 8.035 8.035 7.667 0.368 RESID 791 (E): N 122.504 122.504 117.386 5.118 RESID 791 (E): HA 4.749 4.749 4.206 0.543 RESID 791 (E): CA 58.467 58.467 57.581 0.886 RESID 791 (E): CB 28.579 28.579 29.686 -1.107 RESID 791 (E): H 8.309 8.309 7.795 0.514 RESID 792 (F): N 119.966 119.966 122.173 -2.207 RESID 792 (F): HA 4.198 4.198 4.340 -0.142 RESID 792 (F): CA 61.619 61.619 60.358 1.261 RESID 792 (F): CB 38.465 38.465 39.378 -0.913 RESID 792 (F): H 8.835 8.835 8.420 0.415 RESID 793 (A): N 119.978 119.978 122.172 -2.194 RESID 793 (A): HA 3.906 3.906 3.586 0.320 RESID 793 (A): CA 55.020 55.020 55.105 -0.084 RESID 793 (A): CB 17.636 17.636 18.209 -0.573 RESID 793 (A): H 8.147 8.147 8.455 -0.308 RESID 794 (R): N 121.286 121.286 115.488 5.798 RESID 794 (R): HA 3.937 3.937 4.106 -0.169 RESID 794 (R): CA 59.636 59.636 58.127 1.509 RESID 794 (R): CB 30.257 30.257 29.871 0.386 RESID 794 (R): H 7.953 7.953 7.559 0.394 RESID 795 (I): N 121.594 121.594 120.745 0.849 RESID 795 (I): HA 3.311 3.311 3.460 -0.149 RESID 795 (I): CA 66.176 66.176 64.558 1.618 RESID 795 (I): CB 38.334 38.334 38.032 0.302 RESID 795 (I): H 8.091 8.091 7.068 1.023 RESID 796 (M): N 118.593 118.593 117.410 1.183 RESID 796 (M): HA 4.266 4.266 4.031 0.235 RESID 796 (M): CA 56.204 56.204 59.081 -2.877 RESID 796 (M): CB 29.453 29.453 31.778 -2.325 RESID 796 (M): H 8.543 8.543 8.065 0.478 RESID 797 (S): N 114.792 114.792 113.623 1.169 RESID 797 (S): HA 4.131 4.131 4.335 -0.204 RESID 797 (S): CA 61.233 61.233 60.764 0.469 RESID 797 (S): CB 63.017 63.017 62.928 0.089 RESID 797 (S): H 7.740 7.740 7.800 -0.060 RESID 798 (I): N 121.041 121.041 119.470 1.571 RESID 798 (I): HA 3.869 3.869 4.083 -0.214 RESID 798 (I): CA 63.939 63.939 63.485 0.454 RESID 798 (I): CB 38.891 38.891 39.000 -0.109 RESID 798 (I): H 7.352 7.352 7.612 -0.260 RESID 799 (V): N 110.418 110.418 111.694 -1.276 RESID 799 (V): HA 4.211 4.211 4.084 0.127 RESID 799 (V): CA 63.184 63.184 62.759 0.425 RESID 799 (V): CB 32.410 32.410 32.277 0.133 RESID 799 (V): H 7.806 7.806 7.797 0.009 RESID 800 (D): N 119.703 119.703 119.604 0.099 RESID 800 (D): HA 5.257 5.257 5.004 0.253 RESID 800 (D): CA 51.735 51.735 52.186 -0.451 RESID 800 (D): CB 41.334 41.334 41.598 -0.264 RESID 800 (D): H 8.124 8.124 7.566 0.558 RESID 801 (P): HA 4.360 4.360 4.502 -0.142 RESID 801 (P): CA 65.035 65.035 63.967 1.068 RESID 801 (P): CB 31.897 31.897 32.127 -0.230 RESID 802 (N): N 115.156 115.156 116.360 -1.204 RESID 802 (N): HA 4.779 4.779 4.649 0.130 RESID 802 (N): CA 53.228 53.228 53.199 0.029 RESID 802 (N): CB 38.214 38.214 38.541 -0.327 RESID 802 (N): H 8.967 8.967 7.941 1.026 RESID 803 (R): N 117.568 117.568 115.263 2.305 RESID 803 (R): HA 3.849 3.849 4.149 -0.300 RESID 803 (R): CA 56.976 56.976 56.493 0.483 RESID 803 (R): CB 26.440 26.440 26.762 -0.322 RESID 803 (R): H 8.013 8.013 7.915 0.098 RESID 804 (L): N 122.899 122.899 119.990 2.909 RESID 804 (L): HA 4.212 4.212 4.193 0.019 RESID 804 (L): CA 56.161 56.161 55.991 0.170 RESID 804 (L): CB 42.888 42.888 42.200 0.688 RESID 804 (L): H 10.338 10.338 8.724 1.614 RESID 805 (G): N 110.909 110.909 106.606 4.303 RESID 805 (G): CA 45.281 45.281 45.520 -0.239 RESID 805 (G): H 10.955 10.955 9.001 1.954 RESID 806 (V): N 111.683 111.683 114.162 -2.479 RESID 806 (V): HA 4.583 4.583 5.154 -0.571 RESID 806 (V): CA 59.415 59.415 59.824 -0.409 RESID 806 (V): CB 36.303 36.303 35.696 0.607 RESID 806 (V): H 6.806 6.806 7.286 -0.480 RESID 807 (V): N 123.649 123.649 120.588 3.061 RESID 807 (V): HA 4.186 4.186 4.449 -0.263 RESID 807 (V): CA 61.680 61.680 60.784 0.896 RESID 807 (V): CB 32.903 32.903 35.723 -2.820 RESID 807 (V): H 9.156 9.156 8.916 0.240 RESID 808 (T): N 116.404 116.404 119.635 -3.231 RESID 808 (T): HA 4.782 4.782 4.904 -0.122 RESID 808 (T): CA 62.526 62.526 59.331 3.195 RESID 808 (T): CB 69.707 69.707 70.802 -1.095 RESID 808 (T): H 7.948 7.948 8.200 -0.252 RESID 809 (F): N 121.514 121.514 125.033 -3.519 RESID 809 (F): HA 3.502 3.502 4.467 -0.965 RESID 809 (F): CA 61.778 61.778 62.569 -0.791 RESID 809 (F): CB 38.435 38.435 38.983 -0.548 RESID 809 (F): H 8.528 8.528 8.229 0.299 RESID 810 (Q): N 116.869 116.869 118.055 -1.186 RESID 810 (Q): HA 3.621 3.621 3.649 -0.028 RESID 810 (Q): CA 58.548 58.548 58.321 0.228 RESID 810 (Q): CB 28.397 28.397 27.807 0.590 RESID 810 (Q): H 8.638 8.638 8.050 0.588 RESID 811 (A): N 121.318 121.318 122.625 -1.307 RESID 811 (A): HA 4.148 4.148 4.012 0.136 RESID 811 (A): CA 55.089 55.089 54.683 0.406 RESID 811 (A): CB 19.240 19.240 18.544 0.696 RESID 811 (A): H 7.795 7.795 7.621 0.174 RESID 812 (F): N 119.498 119.498 116.728 2.770 RESID 812 (F): HA 4.177 4.177 3.886 0.291 RESID 812 (F): CA 60.497 60.497 59.559 0.938 RESID 812 (F): CB 39.026 39.026 38.581 0.445 RESID 812 (F): H 8.093 8.093 7.606 0.487 RESID 813 (I): N 119.554 119.554 119.228 0.326 RESID 813 (I): HA 3.145 3.145 2.607 0.538 RESID 813 (I): CA 62.176 62.176 62.679 -0.504 RESID 813 (I): CB 35.790 35.790 35.268 0.522 RESID 813 (I): H 8.316 8.316 6.482 1.834 RESID 814 (D): N 123.772 123.772 120.368 3.404 RESID 814 (D): HA 4.240 4.240 4.172 0.068 RESID 814 (D): CA 57.903 57.903 57.454 0.449 RESID 814 (D): CB 40.242 40.242 40.922 -0.680 RESID 814 (D): H 8.434 8.434 7.599 0.835 RESID 815 (F): N 121.079 121.079 115.247 5.832 RESID 815 (F): HA 4.173 4.173 4.610 -0.437 RESID 815 (F): CA 61.125 61.125 58.593 2.532 RESID 815 (F): CB 39.292 39.292 38.589 0.703 RESID 815 (F): H 7.904 7.904 7.026 0.878 RESID 816 (M): N 117.231 117.231 121.745 -4.514 RESID 816 (M): HA 3.864 3.864 4.654 -0.790 RESID 816 (M): CA 55.934 55.934 56.638 -0.704 RESID 816 (M): CB 30.451 30.451 31.327 -0.876 RESID 816 (M): H 8.270 8.270 7.328 0.942 RESID 817 (S): N 114.308 114.308 115.241 -0.933 RESID 817 (S): HA 4.209 4.209 4.222 -0.013 RESID 817 (S): CA 60.410 60.410 60.870 -0.460 RESID 817 (S): CB 63.328 63.328 62.819 0.509 RESID 817 (S): H 8.100 8.100 8.340 -0.240 RESID 818 (R): N 121.459 121.459 120.086 1.373 RESID 818 (R): HA 4.164 4.164 4.282 -0.118 RESID 818 (R): CA 57.468 57.468 58.445 -0.977 RESID 818 (R): CB 30.385 30.385 30.395 -0.010 RESID 818 (R): H 7.329 7.329 7.524 -0.195 RESID 819 (E): N 119.944 119.944 118.559 1.385 RESID 819 (E): HA 4.164 4.164 4.260 -0.096 RESID 819 (E): CA 57.468 57.468 58.816 -1.348 RESID 819 (E): CB 30.526 30.526 30.062 0.464 RESID 819 (E): H 8.059 8.059 7.995 0.064 RESID 820 (T): N 112.658 112.658 113.511 -0.853 RESID 820 (T): HA 4.309 4.309 4.162 0.147 RESID 820 (T): CA 62.191 62.191 64.520 -2.329 RESID 820 (T): CB 69.877 69.877 69.562 0.314 RESID 820 (T): H 7.789 7.789 7.960 -0.171 RESID 821 (A): N 126.145 126.145 122.583 3.562 RESID 821 (A): HA 4.332 4.332 4.042 0.290 RESID 821 (A): CA 52.816 52.816 52.773 0.043 RESID 821 (A): CB 19.459 19.459 16.901 2.558 RESID 821 (A): H 8.003 8.003 7.650 0.353 RESID 822 (D): N 120.003 120.003 118.172 1.831 RESID 822 (D): HA 4.642 4.642 4.523 0.119 RESID 822 (D): CA 54.439 54.439 54.148 0.291 RESID 822 (D): CB 40.866 40.866 41.948 -1.082 RESID 822 (D): H 8.330 8.330 7.679 0.651 RESID 823 (T): N 114.181 114.181 111.681 2.500 RESID 823 (T): HA 4.304 4.304 4.398 -0.094 RESID 823 (T): CA 62.284 62.284 60.159 2.125 RESID 823 (T): CB 69.738 69.738 68.467 1.271 RESID 823 (T): H 8.093 8.093 8.179 -0.086 RESID 824 (D): N 123.285 123.285 122.954 0.331 RESID 824 (D): HA 4.651 4.651 4.532 0.119 RESID 824 (D): CA 54.595 54.595 54.863 -0.268 RESID 824 (D): CB 41.145 41.145 43.081 -1.936 RESID 824 (D): H 8.426 8.426 7.889 0.537 RESID 825 (T): N 114.970 114.970 116.814 -1.844 RESID 825 (T): HA 4.313 4.313 4.087 0.227 RESID 825 (T): CA 62.329 62.329 64.403 -2.074 RESID 825 (T): CB 69.541 69.541 68.637 0.904 RESID 825 (T): H 8.157 8.157 8.500 -0.343 RESID 826 (A): N 124.991 124.991 123.008 1.983 RESID 826 (A): HA 4.201 4.201 4.083 0.118 RESID 826 (A): CA 54.473 54.473 54.336 0.137 RESID 826 (A): CB 18.696 18.696 18.359 0.337 RESID 826 (A): H 8.374 8.374 8.777 -0.403 RESID 827 (D): N 117.795 117.795 118.052 -0.257 RESID 827 (D): HA 4.462 4.462 4.354 0.108 RESID 827 (D): CA 56.151 56.151 57.255 -1.103 RESID 827 (D): CB 40.929 40.929 40.999 -0.070 RESID 827 (D): H 8.255 8.255 7.875 0.380 RESID 828 (Q): N 120.646 120.646 118.538 2.108 RESID 828 (Q): HA 4.121 4.121 3.990 0.131 RESID 828 (Q): CA 57.950 57.950 58.780 -0.830 RESID 828 (Q): CB 28.586 28.586 28.631 -0.045 RESID 828 (Q): H 8.086 8.086 7.513 0.573 RESID 829 (V): N 120.933 120.933 118.723 2.210 RESID 829 (V): HA 3.551 3.551 3.777 -0.226 RESID 829 (V): CA 65.321 65.321 64.395 0.926 RESID 829 (V): CB 31.750 31.750 31.823 -0.073 RESID 829 (V): H 8.048 8.048 7.577 0.471 RESID 830 (M): N 119.386 119.386 121.350 -1.964 RESID 830 (M): HA 4.030 4.030 4.445 -0.415 RESID 830 (M): CA 58.013 58.013 58.661 -0.648 RESID 830 (M): CB 32.110 32.110 32.319 -0.209 RESID 830 (M): H 8.088 8.088 8.112 -0.024 RESID 831 (A): N 121.027 121.027 121.106 -0.079 RESID 831 (A): HA 4.075 4.075 3.959 0.116 RESID 831 (A): CA 54.619 54.619 55.862 -1.244 RESID 831 (A): CB 18.126 18.126 17.929 0.197 RESID 831 (A): H 7.829 7.829 8.407 -0.578 RESID 832 (S): N 114.314 114.314 115.095 -0.781 RESID 832 (S): HA 4.181 4.181 4.113 0.068 RESID 832 (S): CA 61.039 61.039 61.197 -0.158 RESID 832 (S): CB 62.671 62.671 62.340 0.331 RESID 832 (S): H 7.711 7.711 7.357 0.354 RESID 833 (F): N 121.898 121.898 122.340 -0.442 RESID 833 (F): HA 4.230 4.230 4.173 0.057 RESID 833 (F): CA 58.434 58.434 60.086 -1.651 RESID 833 (F): CB 38.249 38.249 37.998 0.251 RESID 833 (F): H 7.717 7.717 7.177 0.540 RESID 834 (K): N 118.752 118.752 120.689 -1.937 RESID 834 (K): HA 3.622 3.622 3.812 -0.190 RESID 834 (K): CA 59.425 59.425 59.697 -0.272 RESID 834 (K): CB 32.184 32.184 32.238 -0.054 RESID 834 (K): H 7.844 7.844 8.248 -0.404 RESID 835 (I): N 118.528 118.528 117.135 1.393 RESID 835 (I): HA 3.770 3.770 3.747 0.023 RESID 835 (I): CA 63.719 63.719 64.685 -0.966 RESID 835 (I): CB 37.906 37.906 38.209 -0.303 RESID 835 (I): H 7.311 7.311 7.463 -0.152 RESID 836 (L): N 121.176 121.176 116.897 4.279 RESID 836 (L): HA 3.990 3.990 4.422 -0.432 RESID 836 (L): CA 57.166 57.166 56.785 0.381 RESID 836 (L): CB 42.496 42.496 41.917 0.579 RESID 836 (L): H 7.617 7.617 7.311 0.306 RESID 837 (A): N 119.189 119.189 121.184 -1.995 RESID 837 (A): HA 3.924 3.924 4.333 -0.409 RESID 837 (A): CA 53.417 53.417 52.559 0.858 RESID 837 (A): CB 19.392 19.392 17.944 1.448 RESID 837 (A): H 8.092 8.092 8.388 -0.296 RESID 838 (G): N 106.965 106.965 108.029 -1.064 RESID 838 (G): CA 47.029 47.029 47.071 -0.042 RESID 838 (G): H 7.667 7.667 7.911 -0.244 RESID 839 (D): N 122.392 122.392 118.953 3.439 RESID 839 (D): HA 4.517 4.517 4.608 -0.091 RESID 839 (D): CA 54.581 54.581 55.552 -0.971 RESID 839 (D): CB 40.584 40.584 40.969 -0.385 RESID 839 (D): H 8.703 8.703 8.163 0.540 RESID 840 (K): N 117.603 117.603 117.072 0.531 RESID 840 (K): HA 4.332 4.332 4.589 -0.257 RESID 840 (K): CA 55.967 55.967 54.941 1.026 RESID 840 (K): CB 33.751 33.751 35.375 -1.624 RESID 840 (K): H 7.592 7.592 7.884 -0.292 RESID 841 (N): N 116.654 116.654 117.510 -0.856 RESID 841 (N): HA 4.642 4.642 5.043 -0.401 RESID 841 (N): CA 53.696 53.696 52.896 0.800 RESID 841 (N): CB 39.256 39.256 39.771 -0.515 RESID 841 (N): H 8.689 8.689 8.861 -0.172 RESID 842 (Y): N 112.231 112.231 114.776 -2.545 RESID 842 (Y): HA 5.013 5.013 4.930 0.083 RESID 842 (Y): CA 55.133 55.133 57.217 -2.084 RESID 842 (Y): CB 40.628 40.628 39.627 1.001 RESID 842 (Y): H 6.638 6.638 7.275 -0.637 RESID 843 (I): N 115.455 115.455 119.748 -4.293 RESID 843 (I): HA 4.800 4.800 4.659 0.141 RESID 843 (I): CA 59.462 59.462 58.548 0.914 RESID 843 (I): CB 43.469 43.469 42.954 0.515 RESID 843 (I): H 8.626 8.626 9.114 -0.488 RESID 844 (T): N 117.140 117.140 116.716 0.424 RESID 844 (T): HA 5.393 5.393 5.204 0.189 RESID 844 (T): CA 60.380 60.380 59.852 0.528 RESID 844 (T): CB 71.475 71.475 71.556 -0.081 RESID 844 (T): H 9.329 9.329 8.809 0.520 RESID 845 (M): N 119.879 119.879 119.708 0.171 RESID 845 (M): HA 3.852 3.852 4.070 -0.218 RESID 845 (M): CA 60.389 60.389 60.217 0.172 RESID 845 (M): CB 33.110 33.110 32.243 0.867 RESID 845 (M): H 8.555 8.555 8.592 -0.037 RESID 846 (D): N 116.360 116.360 119.130 -2.770 RESID 846 (D): HA 4.310 4.310 4.490 -0.180 RESID 846 (D): CA 57.489 57.489 56.427 1.062 RESID 846 (D): CB 40.672 40.672 40.898 -0.226 RESID 846 (D): H 8.375 8.375 8.328 0.047 RESID 847 (E): N 120.575 120.575 119.367 1.208 RESID 847 (E): HA 3.886 3.886 4.054 -0.168 RESID 847 (E): CA 59.754 59.754 59.089 0.665 RESID 847 (E): CB 29.757 29.757 29.930 -0.173 RESID 847 (E): H 7.852 7.852 7.895 -0.043 RESID 848 (L): N 118.753 118.753 117.185 1.568 RESID 848 (L): HA 3.860 3.860 4.260 -0.400 RESID 848 (L): CA 58.683 58.683 57.902 0.781 RESID 848 (L): CB 42.524 42.524 41.335 1.189 RESID 848 (L): H 7.834 7.834 8.213 -0.379 RESID 849 (R): N 113.976 113.976 118.718 -4.742 RESID 849 (R): HA 3.960 3.960 4.101 -0.141 RESID 849 (R): CA 58.596 58.596 58.971 -0.376 RESID 849 (R): CB 30.145 30.145 30.012 0.133 RESID 849 (R): H 8.055 8.055 7.772 0.283 RESID 850 (R): N 118.184 118.184 118.126 0.058 RESID 850 (R): HA 4.231 4.231 4.204 0.027 RESID 850 (R): CA 58.379 58.379 58.570 -0.191 RESID 850 (R): CB 31.113 31.113 29.801 1.312 RESID 850 (R): H 7.739 7.739 7.945 -0.206 RESID 851 (E): N 115.550 115.550 119.393 -3.843 RESID 851 (E): HA 4.380 4.380 4.270 0.110 RESID 851 (E): CA 56.994 56.994 58.249 -1.255 RESID 851 (E): CB 31.685 31.685 30.773 0.912 RESID 851 (E): H 7.591 7.591 7.646 -0.055 RESID 852 (L): N 119.170 119.170 119.298 -0.128 RESID 852 (L): HA 4.926 4.926 4.874 0.052 RESID 852 (L): CA 52.291 52.291 52.221 0.070 RESID 852 (L): CB 42.638 42.638 42.084 0.554 RESID 852 (L): H 7.891 7.891 7.654 0.237 RESID 854 (P): HA 4.305 4.305 4.631 -0.326 RESID 854 (P): CA 66.402 66.402 62.218 4.184 RESID 854 (P): CB 32.324 32.324 32.248 0.076 RESID 855 (D): N 114.853 114.853 118.505 -3.652 RESID 855 (D): HA 4.379 4.379 4.283 0.096 RESID 855 (D): CA 57.058 57.058 57.542 -0.484 RESID 855 (D): CB 39.239 39.239 40.354 -1.115 RESID 855 (D): H 8.796 8.796 8.622 0.174 RESID 856 (Q): N 121.513 121.513 118.497 3.016 RESID 856 (Q): HA 4.240 4.240 3.901 0.339 RESID 856 (Q): CA 58.384 58.384 58.524 -0.140 RESID 856 (Q): CB 29.343 29.343 27.856 1.487 RESID 856 (Q): H 7.471 7.471 8.374 -0.903 RESID 857 (A): N 122.821 122.821 121.856 0.965 RESID 857 (A): HA 3.830 3.830 4.032 -0.202 RESID 857 (A): CA 56.405 56.405 55.955 0.450 RESID 857 (A): CB 17.984 17.984 18.244 -0.260 RESID 857 (A): H 8.889 8.889 8.262 0.627 RESID 858 (E): N 114.091 114.091 119.502 -5.411 RESID 858 (E): HA 4.056 4.056 4.102 -0.046 RESID 858 (E): CA 58.781 58.781 59.644 -0.863 RESID 858 (E): CB 28.667 28.667 29.607 -0.940 RESID 858 (E): H 8.143 8.143 7.648 0.495 RESID 859 (Y): N 120.670 120.670 119.040 1.630 RESID 859 (Y): HA 4.127 4.127 4.271 -0.144 RESID 859 (Y): CA 61.148 61.148 60.869 0.279 RESID 859 (Y): CB 38.738 38.738 37.814 0.924 RESID 859 (Y): H 7.708 7.708 8.996 -1.288 RESID 860 (C): N 115.848 115.848 119.577 -3.729 RESID 860 (C): HA 4.188 4.188 4.046 0.142 RESID 860 (C): CA 64.438 64.438 64.102 0.336 RESID 860 (C): CB 27.465 27.465 27.418 0.047 RESID 860 (C): H 8.119 8.119 8.000 0.119 RESID 861 (I): N 120.124 120.124 120.983 -0.859 RESID 861 (I): HA 3.364 3.364 3.510 -0.146 RESID 861 (I): CA 65.732 65.732 65.800 -0.068 RESID 861 (I): CB 38.722 38.722 37.751 0.971 RESID 861 (I): H 8.451 8.451 8.351 0.100 RESID 862 (A): N 116.691 116.691 119.094 -2.403 RESID 862 (A): HA 4.250 4.250 4.102 0.148 RESID 862 (A): CA 53.428 53.428 53.899 -0.471 RESID 862 (A): CB 19.075 19.075 18.372 0.703 RESID 862 (A): H 7.304 7.304 8.082 -0.778 RESID 863 (R): N 117.259 117.259 116.039 1.220 RESID 863 (R): HA 4.292 4.292 4.111 0.181 RESID 863 (R): CA 56.439 56.439 55.371 1.068 RESID 863 (R): CB 31.458 31.458 31.827 -0.369 RESID 863 (R): H 7.357 7.357 7.536 -0.179 RESID 864 (M): N 117.570 117.570 120.765 -3.195 RESID 864 (M): HA 4.598 4.598 4.021 0.577 RESID 864 (M): CA 55.180 55.180 56.450 -1.270 RESID 864 (M): CB 37.428 37.428 33.621 3.807 RESID 864 (M): H 7.147 7.147 7.913 -0.766 RESID 865 (A): N 124.616 124.616 128.272 -3.656 RESID 865 (A): HA 3.933 3.933 4.749 -0.816 RESID 865 (A): CA 49.280 49.280 50.099 -0.819 RESID 865 (A): CB 18.649 18.649 18.313 0.336 RESID 865 (A): H 8.548 8.548 8.713 -0.165 RESID 866 (P): HA 4.519 4.519 4.469 0.050 RESID 866 (P): CA 62.821 62.821 62.512 0.309 RESID 866 (P): CB 31.991 31.991 32.451 -0.460 RESID 867 (Y): N 122.454 122.454 122.670 -0.216 RESID 867 (Y): HA 4.155 4.155 4.633 -0.478 RESID 867 (Y): CA 56.951 56.951 58.157 -1.206 RESID 867 (Y): CB 43.347 43.347 41.024 2.323 RESID 867 (Y): H 8.127 8.127 8.281 -0.154 RESID 869 (G): N 105.881 105.881 112.964 -7.083 RESID 869 (G): CA 45.090 45.090 45.018 0.072 RESID 869 (G): H 5.440 5.440 7.429 -1.989 RESID 870 (P): HA 4.361 4.361 4.295 0.066 RESID 870 (P): CA 64.841 64.841 64.585 0.257 RESID 870 (P): CB 31.630 31.630 32.066 -0.436 RESID 871 (D): N 116.217 116.217 118.785 -2.568 RESID 871 (D): HA 4.636 4.636 4.902 -0.266 RESID 871 (D): CA 52.950 52.950 52.455 0.495 RESID 871 (D): CB 39.150 39.150 41.002 -1.852 RESID 871 (D): H 9.263 9.263 8.515 0.748 RESID 872 (S): N 112.352 112.352 115.106 -2.754 RESID 872 (S): HA 3.530 3.530 4.325 -0.795 RESID 872 (S): CA 59.184 59.184 58.565 0.619 RESID 872 (S): CB 63.286 63.286 64.141 -0.855 RESID 872 (S): H 7.487 7.487 7.610 -0.123 RESID 873 (V): N 113.588 113.588 113.860 -0.272 RESID 873 (V): HA 4.753 4.753 4.609 0.144 RESID 873 (V): CA 58.068 58.068 58.243 -0.175 RESID 873 (V): CB 32.917 32.917 33.310 -0.393 RESID 873 (V): H 6.411 6.411 7.776 -1.365 RESID 874 (P): HA 4.330 4.330 4.485 -0.155 RESID 874 (P): CA 64.310 64.310 64.178 0.132 RESID 874 (P): CB 31.623 31.623 31.653 -0.030 RESID 875 (G): N 112.109 112.109 106.977 5.132 RESID 875 (G): CA 45.492 45.492 44.564 0.928 RESID 875 (G): H 8.798 8.798 8.097 0.701 RESID 876 (A): N 120.267 120.267 124.049 -3.782 RESID 876 (A): HA 4.137 4.137 5.320 -1.183 RESID 876 (A): CA 53.263 53.263 50.603 2.660 RESID 876 (A): CB 20.554 20.554 21.046 -0.492 RESID 876 (A): H 7.762 7.762 7.790 -0.028 RESID 877 (L): N 125.696 125.696 122.718 2.978 RESID 877 (L): HA 4.804 4.804 5.052 -0.248 RESID 877 (L): CA 54.292 54.292 53.952 0.340 RESID 877 (L): CB 44.841 44.841 46.607 -1.766 RESID 877 (L): H 9.598 9.598 9.447 0.151 RESID 878 (D): N 119.836 119.836 123.054 -3.218 RESID 878 (D): HA 4.919 4.919 5.081 -0.162 RESID 878 (D): CA 52.130 52.130 52.910 -0.780 RESID 878 (D): CB 40.798 40.798 41.933 -1.135 RESID 878 (D): H 9.028 9.028 8.648 0.380 RESID 879 (Y): N 126.600 126.600 124.252 2.348 RESID 879 (Y): HA 4.618 4.618 4.324 0.294 RESID 879 (Y): CA 59.557 59.557 60.465 -0.908 RESID 879 (Y): CB 37.524 37.524 38.270 -0.746 RESID 879 (Y): H 7.454 7.454 8.131 -0.677 RESID 880 (M): N 119.910 119.910 117.406 2.504 RESID 880 (M): HA 4.619 4.619 3.802 0.817 RESID 880 (M): CA 56.205 56.205 56.269 -0.064 RESID 880 (M): CB 32.338 32.338 31.069 1.269 RESID 880 (M): H 7.620 7.620 7.363 0.257 RESID 881 (S): N 114.353 114.353 113.346 1.007 RESID 881 (S): HA 4.501 4.501 4.402 0.099 RESID 881 (S): CA 58.957 58.957 59.843 -0.886 RESID 881 (S): CB 64.284 64.284 63.159 1.125 RESID 881 (S): H 7.721 7.721 7.944 -0.223 RESID 882 (F): N 122.746 122.746 122.929 -0.183 RESID 882 (F): HA 4.749 4.749 4.845 -0.096 RESID 882 (F): CA 59.451 59.451 60.186 -0.735 RESID 882 (F): CB 40.296 40.296 38.798 1.498 RESID 882 (F): H 7.386 7.386 7.732 -0.346 RESID 883 (S): N 120.214 120.214 113.363 6.851 RESID 883 (S): HA 4.338 4.338 3.958 0.380 RESID 883 (S): CA 57.455 57.455 60.569 -3.114 RESID 883 (S): CB 64.684 64.684 63.742 0.942 RESID 883 (S): H 7.464 7.464 8.102 -0.638 RESID 884 (T): N 110.671 110.671 110.013 0.658 RESID 884 (T): HA 4.008 4.008 4.318 -0.310 RESID 884 (T): CA 63.367 63.367 62.299 1.068 RESID 884 (T): CB 69.088 69.088 69.746 -0.658 RESID 884 (T): H 7.993 7.993 7.465 0.528 RESID 885 (A): N 125.453 125.453 123.991 1.462 RESID 885 (A): HA 4.270 4.270 4.810 -0.540 RESID 885 (A): CA 52.160 52.160 52.172 -0.012 RESID 885 (A): CB 19.310 19.310 21.198 -1.888 RESID 885 (A): H 7.905 7.905 7.627 0.278 RESID 886 (L): N 120.791 120.791 119.692 1.099 RESID 886 (L): HA 4.047 4.047 5.623 -1.576 RESID 886 (L): CA 55.496 55.496 54.473 1.023 RESID 886 (L): CB 42.339 42.339 45.909 -3.570 RESID 886 (L): H 8.087 8.087 8.329 -0.242 RESID 887 (Y): N 121.620 121.620 115.031 6.589 RESID 887 (Y): HA 4.403 4.403 4.858 -0.455 RESID 887 (Y): CA 58.794 58.794 56.892 1.901 RESID 887 (Y): CB 38.621 38.621 39.783 -1.162 RESID 887 (Y): H 8.272 8.272 7.866 0.406 RESID 888 (G): N 112.443 112.443 110.363 2.080 RESID 888 (G): CA 45.195 45.195 44.397 0.798 RESID 888 (G): H 8.087 8.087 7.770 0.317 RESID 889 (E): N 120.272 120.272 125.672 -5.400 RESID 889 (E): HA 4.295 4.295 4.120 0.175 RESID 889 (E): CA 56.593 56.593 57.006 -0.413 RESID 889 (E): CB 30.601 30.601 30.399 0.202 RESID 889 (E): H 7.991 7.991 8.298 -0.307 RESID 890 (S): N 116.330 116.330 118.381 -2.051 RESID 890 (S): HA 4.452 4.452 4.344 0.108 RESID 890 (S): CA 58.334 58.334 59.167 -0.833 RESID 890 (S): CB 64.174 64.174 63.521 0.653 RESID 890 (S): H 8.325 8.325 8.699 -0.374 RESID 891 (D): N 122.987 122.987 123.045 -0.058 RESID 891 (D): HA 4.652 4.652 4.618 0.034 RESID 891 (D): CA 54.534 54.534 55.312 -0.778 RESID 891 (D): CB 40.981 40.981 41.080 -0.099 RESID 891 (D): H 8.387 8.387 8.619 -0.232 N HA C CA CB H RESID 744 (S): 2.947 -0.121 ----- -0.068 0.231 0.568 RESID 745 (Q): -0.842 -0.049 ----- -0.875 -0.077 0.165 RESID 746 (E): -0.348 -0.124 ----- 1.187 0.308 -0.060 RESID 747 (Q): 1.256 -0.163 ----- -0.293 0.672 -0.395 RESID 748 (M): 1.555 -0.296 ----- -0.940 -1.424 -0.226 RESID 749 (N): -1.891 0.052 ----- -0.789 -0.484 0.278 RESID 750 (E): 2.850 0.131 ----- 0.552 0.441 -0.153 RESID 751 (F): -1.275 0.577 ----- -3.567 -1.344 0.486 RESID 752 (R): 0.694 -0.184 ----- -3.106 0.242 0.234 RESID 753 (A): -0.895 -0.016 ----- 0.292 -0.239 -0.361 RESID 754 (S): -0.890 0.018 ----- 0.426 -0.302 -0.011 RESID 755 (F): -1.072 -0.348 ----- 1.889 0.985 0.115 RESID 756 (N): -3.444 0.774 ----- 0.505 -0.591 0.668 RESID 757 (H): 0.545 -0.137 ----- 0.914 -0.230 -0.132 RESID 758 (F): -0.953 -0.258 ----- 0.577 0.093 -0.680 RESID 759 (D): 1.762 -0.110 ----- 0.074 -0.479 -0.801 RESID 760 (R): 2.452 -0.047 ----- 1.650 -0.103 0.167 RESID 761 (D): -2.616 -0.122 ----- -1.371 -1.841 0.771 RESID 762 (H): 1.737 -0.206 ----- -0.353 -0.444 0.110 RESID 763 (S): 2.823 -0.012 ----- -0.497 0.943 1.492 RESID 764 (G): 9.273 ----- ----- -0.111 ----- 1.874 RESID 765 (T): -0.192 -0.105 ----- -1.326 0.828 0.540 RESID 766 (L): -2.093 0.194 ----- -0.401 -1.853 0.102 RESID 767 (G): 1.336 ----- ----- 0.572 ----- 0.216 RESID 768 (P): ----- -0.163 ----- 1.573 0.032 ----- RESID 769 (E): -5.269 0.070 ----- 0.098 -0.340 -0.178 RESID 770 (E): 0.621 -0.104 ----- -0.242 0.928 -0.285 RESID 771 (F): 0.632 0.116 ----- -0.440 -0.227 0.284 RESID 772 (K): -0.415 -0.768 ----- 0.921 -0.487 0.721 RESID 773 (A): -2.274 -0.406 ----- 0.775 -0.480 -0.775 RESID 774 (C): 3.328 0.508 ----- -0.685 -0.699 0.263 RESID 775 (L): 0.850 0.232 ----- 1.004 -0.597 1.149 RESID 776 (I): 3.479 0.054 ----- 1.188 0.590 1.132 RESID 777 (S): 2.904 0.088 ----- 0.590 -0.027 0.365 RESID 778 (L): 1.914 0.102 ----- -0.100 -0.060 0.026 RESID 779 (G): 0.875 ----- ----- 0.570 ----- 0.316 RESID 780 (Y): 2.036 -0.430 ----- 1.817 -1.063 0.405 RESID 781 (D): -0.696 -0.067 ----- -0.223 0.501 -0.268 RESID 782 (I): 2.778 -0.105 ----- -1.048 1.698 -0.259 RESID 783 (G): 0.358 ----- ----- -0.143 ----- 0.081 RESID 784 (N): 1.778 0.631 ----- -1.903 -0.309 0.671 RESID 785 (D): 1.508 -0.179 ----- 0.288 -1.775 0.016 RESID 786 (P): ----- -0.074 ----- 1.006 -0.250 ----- RESID 787 (Q): -0.703 -0.106 ----- 1.147 0.220 -0.286 RESID 788 (G): 4.081 ----- ----- 0.656 ----- 0.277 RESID 789 (E): -0.631 0.012 ----- -0.305 0.163 -0.199 RESID 790 (A): 2.223 0.113 ----- -0.207 -0.572 0.368 RESID 791 (E): 5.118 0.543 ----- 0.886 -1.107 0.514 RESID 792 (F): -2.207 -0.142 ----- 1.261 -0.913 0.415 RESID 793 (A): -2.194 0.320 ----- -0.084 -0.573 -0.308 RESID 794 (R): 5.798 -0.169 ----- 1.509 0.386 0.394 RESID 795 (I): 0.849 -0.149 ----- 1.618 0.302 1.023 RESID 796 (M): 1.183 0.235 ----- -2.877 -2.325 0.478 RESID 797 (S): 1.169 -0.204 ----- 0.469 0.089 -0.060 RESID 798 (I): 1.571 -0.214 ----- 0.454 -0.109 -0.260 RESID 799 (V): -1.276 0.127 ----- 0.425 0.133 0.009 RESID 800 (D): 0.099 0.253 ----- -0.451 -0.264 0.558 RESID 801 (P): ----- -0.142 ----- 1.068 -0.230 ----- RESID 802 (N): -1.204 0.130 ----- 0.029 -0.327 1.026 RESID 803 (R): 2.305 -0.300 ----- 0.483 -0.322 0.098 RESID 804 (L): 2.909 0.019 ----- 0.170 0.688 1.614 RESID 805 (G): 4.303 ----- ----- -0.239 ----- 1.954 RESID 806 (V): -2.479 -0.571 ----- -0.409 0.607 -0.480 RESID 807 (V): 3.061 -0.263 ----- 0.896 -2.820 0.240 RESID 808 (T): -3.231 -0.122 ----- 3.195 -1.095 -0.252 RESID 809 (F): -3.519 -0.965 ----- -0.791 -0.548 0.299 RESID 810 (Q): -1.186 -0.028 ----- 0.228 0.590 0.588 RESID 811 (A): -1.307 0.136 ----- 0.406 0.696 0.174 RESID 812 (F): 2.770 0.291 ----- 0.938 0.445 0.487 RESID 813 (I): 0.326 0.538 ----- -0.504 0.522 1.834 RESID 814 (D): 3.404 0.068 ----- 0.449 -0.680 0.835 RESID 815 (F): 5.832 -0.437 ----- 2.532 0.703 0.878 RESID 816 (M): -4.514 -0.790 ----- -0.704 -0.876 0.942 RESID 817 (S): -0.933 -0.013 ----- -0.460 0.509 -0.240 RESID 818 (R): 1.373 -0.118 ----- -0.977 -0.010 -0.195 RESID 819 (E): 1.385 -0.096 ----- -1.348 0.464 0.064 RESID 820 (T): -0.853 0.147 ----- -2.329 0.314 -0.171 RESID 821 (A): 3.562 0.290 ----- 0.043 2.558 0.353 RESID 822 (D): 1.831 0.119 ----- 0.291 -1.082 0.651 RESID 823 (T): 2.500 -0.094 ----- 2.125 1.271 -0.086 RESID 824 (D): 0.331 0.119 ----- -0.268 -1.936 0.537 RESID 825 (T): -1.844 0.227 ----- -2.074 0.904 -0.343 RESID 826 (A): 1.983 0.118 ----- 0.137 0.337 -0.403 RESID 827 (D): -0.257 0.108 ----- -1.103 -0.070 0.380 RESID 828 (Q): 2.108 0.131 ----- -0.830 -0.045 0.573 RESID 829 (V): 2.210 -0.226 ----- 0.926 -0.073 0.471 RESID 830 (M): -1.964 -0.415 ----- -0.648 -0.209 -0.024 RESID 831 (A): -0.079 0.116 ----- -1.244 0.197 -0.578 RESID 832 (S): -0.781 0.068 ----- -0.158 0.331 0.354 RESID 833 (F): -0.442 0.057 ----- -1.651 0.251 0.540 RESID 834 (K): -1.937 -0.190 ----- -0.272 -0.054 -0.404 RESID 835 (I): 1.393 0.023 ----- -0.966 -0.303 -0.152 RESID 836 (L): 4.279 -0.432 ----- 0.381 0.579 0.306 RESID 837 (A): -1.995 -0.409 ----- 0.858 1.448 -0.296 RESID 838 (G): -1.064 ----- ----- -0.042 ----- -0.244 RESID 839 (D): 3.439 -0.091 ----- -0.971 -0.385 0.540 RESID 840 (K): 0.531 -0.257 ----- 1.026 -1.624 -0.292 RESID 841 (N): -0.856 -0.401 ----- 0.800 -0.515 -0.172 RESID 842 (Y): -2.545 0.083 ----- -2.084 1.001 -0.637 RESID 843 (I): -4.293 0.141 ----- 0.914 0.515 -0.488 RESID 844 (T): 0.424 0.189 ----- 0.528 -0.081 0.520 RESID 845 (M): 0.171 -0.218 ----- 0.172 0.867 -0.037 RESID 846 (D): -2.770 -0.180 ----- 1.062 -0.226 0.047 RESID 847 (E): 1.208 -0.168 ----- 0.665 -0.173 -0.043 RESID 848 (L): 1.568 -0.400 ----- 0.781 1.189 -0.379 RESID 849 (R): -4.742 -0.141 ----- -0.376 0.133 0.283 RESID 850 (R): 0.058 0.027 ----- -0.191 1.312 -0.206 RESID 851 (E): -3.843 0.110 ----- -1.255 0.912 -0.055 RESID 852 (L): -0.128 0.052 ----- 0.070 0.554 0.237 RESID 854 (P): ----- -0.326 ----- 4.184 0.076 ----- RESID 855 (D): -3.652 0.096 ----- -0.484 -1.115 0.174 RESID 856 (Q): 3.016 0.339 ----- -0.140 1.487 -0.903 RESID 857 (A): 0.965 -0.202 ----- 0.450 -0.260 0.627 RESID 858 (E): -5.411 -0.046 ----- -0.863 -0.940 0.495 RESID 859 (Y): 1.630 -0.144 ----- 0.279 0.924 -1.288 RESID 860 (C): -3.729 0.142 ----- 0.336 0.047 0.119 RESID 861 (I): -0.859 -0.146 ----- -0.068 0.971 0.100 RESID 862 (A): -2.403 0.148 ----- -0.471 0.703 -0.778 RESID 863 (R): 1.220 0.181 ----- 1.068 -0.369 -0.179 RESID 864 (M): -3.195 0.577 ----- -1.270 3.807 -0.766 RESID 865 (A): -3.656 -0.816 ----- -0.819 0.336 -0.165 RESID 866 (P): ----- 0.050 ----- 0.309 -0.460 ----- RESID 867 (Y): -0.216 -0.478 ----- -1.206 2.323 -0.154 RESID 869 (G): -7.083 ----- ----- 0.072 ----- -1.989 RESID 870 (P): ----- 0.066 ----- 0.257 -0.436 ----- RESID 871 (D): -2.568 -0.266 ----- 0.495 -1.852 0.748 RESID 872 (S): -2.754 -0.795 ----- 0.619 -0.855 -0.123 RESID 873 (V): -0.272 0.144 ----- -0.175 -0.393 -1.365 RESID 874 (P): ----- -0.155 ----- 0.132 -0.030 ----- RESID 875 (G): 5.132 ----- ----- 0.928 ----- 0.701 RESID 876 (A): -3.782 -1.183 ----- 2.660 -0.492 -0.028 RESID 877 (L): 2.978 -0.248 ----- 0.340 -1.766 0.151 RESID 878 (D): -3.218 -0.162 ----- -0.780 -1.135 0.380 RESID 879 (Y): 2.348 0.294 ----- -0.908 -0.746 -0.677 RESID 880 (M): 2.504 0.817 ----- -0.064 1.269 0.257 RESID 881 (S): 1.007 0.099 ----- -0.886 1.125 -0.223 RESID 882 (F): -0.183 -0.096 ----- -0.735 1.498 -0.346 RESID 883 (S): 6.851 0.380 ----- -3.114 0.942 -0.638 RESID 884 (T): 0.658 -0.310 ----- 1.068 -0.658 0.528 RESID 885 (A): 1.462 -0.540 ----- -0.012 -1.888 0.278 RESID 886 (L): 1.099 -1.576 ----- 1.023 -3.570 -0.242 RESID 887 (Y): 6.589 -0.455 ----- 1.901 -1.162 0.406 RESID 888 (G): 2.080 ----- ----- 0.798 ----- 0.317 RESID 889 (E): -5.400 0.175 ----- -0.413 0.202 -0.307 RESID 890 (S): -2.051 0.108 ----- -0.833 0.653 -0.374 RESID 891 (D): -0.058 0.034 ----- -0.778 -0.099 -0.232 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 140 Average Difference: -0.260 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 157 Average Difference: 0.053 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 147 Average Difference: -0.035 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 137 Average Difference: 0.052 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 140 Average Difference: -0.122 +/- 0.586 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 123.305 -1.220 RESID 743 (I): HA 4.356 4.356 4.117 0.239 RESID 743 (I): CA 60.624 60.624 62.098 -1.474 RESID 743 (I): CB 39.023 39.023 38.778 0.245 RESID 743 (I): H 8.122 8.122 8.295 -0.173 RESID 744 (S): N 123.378 123.378 122.961 0.417 RESID 744 (S): HA 4.472 4.472 4.589 -0.117 RESID 744 (S): CA 57.581 57.581 57.514 0.067 RESID 744 (S): CB 65.276 65.276 64.675 0.601 RESID 744 (S): H 8.844 8.844 8.206 0.638 RESID 745 (Q): N 121.612 121.612 121.515 0.097 RESID 745 (Q): HA 3.978 3.978 4.079 -0.101 RESID 745 (Q): CA 58.887 58.887 59.249 -0.362 RESID 745 (Q): CB 28.526 28.526 28.325 0.201 RESID 745 (Q): H 9.035 9.035 8.912 0.123 RESID 746 (E): N 118.618 118.618 115.786 2.832 RESID 746 (E): HA 4.034 4.034 4.104 -0.070 RESID 746 (E): CA 60.297 60.297 58.857 1.440 RESID 746 (E): CB 28.944 28.944 28.744 0.200 RESID 746 (E): H 8.718 8.718 8.880 -0.162 RESID 747 (Q): N 120.436 120.436 119.489 0.947 RESID 747 (Q): HA 3.824 3.824 4.056 -0.232 RESID 747 (Q): CA 58.504 58.504 58.649 -0.145 RESID 747 (Q): CB 28.955 28.955 29.052 -0.097 RESID 747 (Q): H 7.821 7.821 7.507 0.314 RESID 748 (M): N 119.174 119.174 117.948 1.226 RESID 748 (M): HA 4.228 4.228 4.501 -0.273 RESID 748 (M): CA 58.305 58.305 59.254 -0.949 RESID 748 (M): CB 30.922 30.922 32.262 -1.340 RESID 748 (M): H 8.477 8.477 8.211 0.266 RESID 749 (N): N 117.610 117.610 119.484 -1.874 RESID 749 (N): HA 4.505 4.505 4.446 0.059 RESID 749 (N): CA 55.962 55.962 56.820 -0.858 RESID 749 (N): CB 37.905 37.905 38.414 -0.509 RESID 749 (N): H 8.302 8.302 8.020 0.282 RESID 750 (E): N 122.737 122.737 120.296 2.441 RESID 750 (E): HA 4.246 4.246 4.080 0.166 RESID 750 (E): CA 59.525 59.525 58.749 0.776 RESID 750 (E): CB 29.409 29.409 29.029 0.380 RESID 750 (E): H 7.789 7.789 7.820 -0.031 RESID 751 (F): N 120.358 120.358 121.071 -0.713 RESID 751 (F): HA 4.978 4.978 4.388 0.590 RESID 751 (F): CA 58.643 58.643 62.346 -3.704 RESID 751 (F): CB 37.478 37.478 38.889 -1.411 RESID 751 (F): H 8.772 8.772 8.470 0.301 RESID 752 (R): N 120.173 120.173 119.472 0.701 RESID 752 (R): HA 4.147 4.147 4.392 -0.245 RESID 752 (R): CA 56.801 56.801 59.714 -2.913 RESID 752 (R): CB 30.362 30.362 30.172 0.190 RESID 752 (R): H 8.990 8.990 8.609 0.381 RESID 753 (A): N 120.965 120.965 122.507 -1.542 RESID 753 (A): HA 4.255 4.255 4.209 0.046 RESID 753 (A): CA 55.425 55.425 55.188 0.237 RESID 753 (A): CB 18.012 18.012 18.063 -0.051 RESID 753 (A): H 8.136 8.136 8.381 -0.245 RESID 754 (S): N 115.350 115.350 114.830 0.520 RESID 754 (S): HA 4.451 4.451 4.325 0.126 RESID 754 (S): CA 63.045 63.045 61.529 1.516 RESID 754 (S): CB 63.111 63.111 63.289 -0.178 RESID 754 (S): H 8.366 8.366 8.485 -0.119 RESID 755 (F): N 121.902 121.902 121.839 0.063 RESID 755 (F): HA 3.986 3.986 4.316 -0.330 RESID 755 (F): CA 62.353 62.353 60.553 1.800 RESID 755 (F): CB 40.165 40.165 39.074 1.091 RESID 755 (F): H 8.498 8.498 7.990 0.507 RESID 756 (N): N 114.071 114.071 118.211 -4.140 RESID 756 (N): HA 4.530 4.530 3.851 0.679 RESID 756 (N): CA 55.804 55.804 55.492 0.312 RESID 756 (N): CB 37.933 37.933 38.513 -0.580 RESID 756 (N): H 8.722 8.722 8.252 0.470 RESID 757 (H): N 119.524 119.524 120.206 -0.682 RESID 757 (H): HA 4.122 4.122 4.341 -0.219 RESID 757 (H): CA 59.470 59.470 59.410 0.060 RESID 757 (H): CB 30.047 30.047 30.193 -0.146 RESID 757 (H): H 8.027 8.027 8.156 -0.129 RESID 758 (F): N 113.439 113.439 116.345 -2.906 RESID 758 (F): HA 4.107 4.107 4.446 -0.339 RESID 758 (F): CA 60.068 60.068 59.801 0.267 RESID 758 (F): CB 39.988 39.988 39.797 0.190 RESID 758 (F): H 7.322 7.322 7.977 -0.655 RESID 759 (D): N 121.632 121.632 119.590 2.042 RESID 759 (D): HA 4.616 4.616 4.729 -0.113 RESID 759 (D): CA 52.608 52.608 52.316 0.292 RESID 759 (D): CB 38.681 38.681 39.232 -0.551 RESID 759 (D): H 7.439 7.439 8.449 -1.010 RESID 760 (R): N 123.429 123.429 122.434 0.995 RESID 760 (R): HA 3.825 3.825 3.791 0.034 RESID 760 (R): CA 58.631 58.631 56.386 2.245 RESID 760 (R): CB 30.073 30.073 29.542 0.531 RESID 760 (R): H 7.797 7.797 7.691 0.106 RESID 761 (D): N 115.027 115.027 117.298 -2.271 RESID 761 (D): HA 4.481 4.481 4.529 -0.048 RESID 761 (D): CA 52.478 52.478 54.031 -1.553 RESID 761 (D): CB 39.500 39.500 41.271 -1.771 RESID 761 (D): H 8.470 8.470 7.683 0.787 RESID 762 (H): N 117.442 117.442 116.758 0.684 RESID 762 (H): HA 4.237 4.237 4.446 -0.209 RESID 762 (H): CA 56.493 56.493 56.863 -0.370 RESID 762 (H): CB 26.581 26.581 27.110 -0.529 RESID 762 (H): H 7.716 7.716 7.616 0.100 RESID 763 (S): N 117.624 117.624 114.985 2.639 RESID 763 (S): HA 4.441 4.441 4.378 0.063 RESID 763 (S): CA 59.706 59.706 59.783 -0.077 RESID 763 (S): CB 65.228 65.228 64.830 0.398 RESID 763 (S): H 9.708 9.708 8.288 1.420 RESID 764 (G): N 117.320 117.320 111.834 5.486 RESID 764 (G): CA 45.759 45.759 45.451 0.308 RESID 764 (G): H 11.185 11.185 9.595 1.590 RESID 765 (T): N 110.392 110.392 111.598 -1.206 RESID 765 (T): HA 5.197 5.197 5.336 -0.139 RESID 765 (T): CA 59.125 59.125 60.537 -1.412 RESID 765 (T): CB 73.022 73.022 72.307 0.715 RESID 765 (T): H 7.972 7.972 7.922 0.050 RESID 766 (L): N 117.658 117.658 118.370 -0.712 RESID 766 (L): HA 4.824 4.824 4.785 0.039 RESID 766 (L): CA 52.752 52.752 52.861 -0.109 RESID 766 (L): CB 45.213 45.213 46.876 -1.663 RESID 766 (L): H 8.589 8.589 8.436 0.153 RESID 767 (G): N 108.644 108.644 107.384 1.260 RESID 767 (G): CA 43.936 43.936 43.806 0.130 RESID 767 (G): H 8.601 8.601 8.564 0.037 RESID 768 (P): HA 4.281 4.281 4.394 -0.113 RESID 768 (P): CA 66.873 66.873 65.504 1.369 RESID 768 (P): CB 32.191 32.191 32.149 0.042 RESID 769 (E): N 115.170 115.170 119.352 -4.182 RESID 769 (E): HA 3.932 3.932 3.923 0.009 RESID 769 (E): CA 59.773 59.773 59.373 0.399 RESID 769 (E): CB 28.828 28.828 29.114 -0.286 RESID 769 (E): H 8.649 8.649 8.818 -0.169 RESID 770 (E): N 121.294 121.294 120.814 0.480 RESID 770 (E): HA 4.113 4.113 4.198 -0.085 RESID 770 (E): CA 59.618 59.618 59.279 0.339 RESID 770 (E): CB 30.303 30.303 29.107 1.196 RESID 770 (E): H 7.846 7.846 8.168 -0.322 RESID 771 (F): N 119.292 119.292 118.542 0.750 RESID 771 (F): HA 4.242 4.242 4.127 0.115 RESID 771 (F): CA 59.104 59.104 59.815 -0.711 RESID 771 (F): CB 38.726 38.726 38.899 -0.173 RESID 771 (F): H 8.876 8.876 8.425 0.451 RESID 772 (K): N 120.139 120.139 120.523 -0.384 RESID 772 (K): HA 3.176 3.176 3.984 -0.808 RESID 772 (K): CA 60.485 60.485 59.360 1.125 RESID 772 (K): CB 31.684 31.684 32.306 -0.622 RESID 772 (K): H 8.404 8.404 7.593 0.811 RESID 773 (A): N 118.856 118.856 122.054 -3.198 RESID 773 (A): HA 3.792 3.792 4.162 -0.370 RESID 773 (A): CA 54.967 54.967 54.412 0.555 RESID 773 (A): CB 17.946 17.946 18.261 -0.315 RESID 773 (A): H 7.180 7.180 8.213 -1.033 RESID 774 (C): N 121.600 121.600 116.483 5.117 RESID 774 (C): HA 3.186 3.186 2.920 0.266 RESID 774 (C): CA 61.579 61.579 60.856 0.723 RESID 774 (C): CB 26.030 26.030 26.483 -0.453 RESID 774 (C): H 7.731 7.731 7.486 0.245 RESID 775 (L): N 120.029 120.029 120.193 -0.164 RESID 775 (L): HA 3.839 3.839 3.653 0.186 RESID 775 (L): CA 58.349 58.349 57.141 1.208 RESID 775 (L): CB 40.528 40.528 41.524 -0.996 RESID 775 (L): H 8.353 8.353 7.094 1.259 RESID 776 (I): N 121.900 121.900 120.427 1.473 RESID 776 (I): HA 4.229 4.229 4.036 0.193 RESID 776 (I): CA 65.523 65.523 64.560 0.963 RESID 776 (I): CB 38.261 38.261 37.628 0.633 RESID 776 (I): H 8.405 8.405 7.331 1.074 RESID 777 (S): N 119.490 119.490 114.356 5.134 RESID 777 (S): HA 4.435 4.435 4.262 0.173 RESID 777 (S): CA 61.843 61.843 61.313 0.530 RESID 777 (S): CB 62.953 62.953 63.047 -0.094 RESID 777 (S): H 8.144 8.144 7.642 0.502 RESID 778 (L): N 122.142 122.142 118.452 3.690 RESID 778 (L): HA 4.642 4.642 4.473 0.169 RESID 778 (L): CA 55.077 55.077 55.355 -0.278 RESID 778 (L): CB 42.620 42.620 42.846 -0.226 RESID 778 (L): H 7.644 7.644 7.872 -0.228 RESID 779 (G): N 106.613 106.613 105.330 1.283 RESID 779 (G): CA 45.150 45.150 44.558 0.592 RESID 779 (G): H 7.982 7.982 7.481 0.501 RESID 780 (Y): N 121.620 121.620 119.568 2.052 RESID 780 (Y): HA 4.165 4.165 4.524 -0.359 RESID 780 (Y): CA 59.373 59.373 57.372 2.001 RESID 780 (Y): CB 38.394 38.394 39.322 -0.928 RESID 780 (Y): H 8.174 8.174 7.817 0.357 RESID 781 (D): N 124.225 124.225 126.158 -1.933 RESID 781 (D): HA 4.689 4.689 4.748 -0.059 RESID 781 (D): CA 53.565 53.565 53.598 -0.033 RESID 781 (D): CB 40.115 40.115 39.500 0.615 RESID 781 (D): H 8.650 8.650 8.903 -0.253 RESID 782 (I): N 123.492 123.492 120.846 2.646 RESID 782 (I): HA 4.249 4.249 4.264 -0.015 RESID 782 (I): CA 59.490 59.490 60.620 -1.130 RESID 782 (I): CB 38.425 38.425 37.483 0.943 RESID 782 (I): H 7.300 7.300 7.720 -0.420 RESID 783 (G): N 113.404 113.404 112.876 0.528 RESID 783 (G): CA 44.630 44.630 44.755 -0.125 RESID 783 (G): H 8.345 8.345 8.615 -0.270 RESID 784 (N): N 119.115 119.115 115.340 3.775 RESID 784 (N): HA 4.928 4.928 4.240 0.688 RESID 784 (N): CA 52.055 52.055 53.879 -1.824 RESID 784 (N): CB 37.467 37.467 37.034 0.433 RESID 784 (N): H 8.476 8.476 8.453 0.023 RESID 785 (D): N 119.675 119.675 119.346 0.329 RESID 785 (D): HA 4.820 4.820 4.796 0.024 RESID 785 (D): CA 52.365 52.365 53.340 -0.975 RESID 785 (D): CB 39.736 39.736 41.239 -1.503 RESID 785 (D): H 8.081 8.081 7.916 0.165 RESID 786 (P): HA 4.306 4.306 4.257 0.049 RESID 786 (P): CA 66.213 66.213 65.492 0.721 RESID 786 (P): CB 31.980 31.980 32.070 -0.090 RESID 787 (Q): N 118.154 118.154 118.052 0.102 RESID 787 (Q): HA 4.178 4.178 4.168 0.010 RESID 787 (Q): CA 59.433 59.433 58.886 0.547 RESID 787 (Q): CB 27.668 27.668 27.602 0.066 RESID 787 (Q): H 8.413 8.413 8.609 -0.196 RESID 788 (G): N 113.343 113.343 109.809 3.534 RESID 788 (G): CA 47.451 47.451 46.827 0.624 RESID 788 (G): H 8.644 8.644 8.485 0.159 RESID 789 (E): N 121.232 121.232 121.617 -0.385 RESID 789 (E): HA 4.161 4.161 4.150 0.011 RESID 789 (E): CA 59.433 59.433 59.347 0.086 RESID 789 (E): CB 29.641 29.641 29.408 0.233 RESID 789 (E): H 8.539 8.539 8.711 -0.172 RESID 790 (A): N 122.805 122.805 122.386 0.419 RESID 790 (A): HA 4.273 4.273 4.116 0.157 RESID 790 (A): CA 54.948 54.948 55.429 -0.481 RESID 790 (A): CB 17.901 17.901 18.619 -0.718 RESID 790 (A): H 8.035 8.035 7.601 0.434 RESID 791 (E): N 122.504 122.504 117.507 4.997 RESID 791 (E): HA 4.749 4.749 4.433 0.316 RESID 791 (E): CA 58.467 58.467 57.727 0.740 RESID 791 (E): CB 28.579 28.579 29.814 -1.235 RESID 791 (E): H 8.309 8.309 7.945 0.364 RESID 792 (F): N 119.966 119.966 121.502 -1.536 RESID 792 (F): HA 4.198 4.198 4.230 -0.032 RESID 792 (F): CA 61.619 61.619 60.193 1.426 RESID 792 (F): CB 38.465 38.465 39.353 -0.888 RESID 792 (F): H 8.835 8.835 8.441 0.394 RESID 793 (A): N 119.978 119.978 122.749 -2.771 RESID 793 (A): HA 3.906 3.906 3.678 0.228 RESID 793 (A): CA 55.020 55.020 55.232 -0.212 RESID 793 (A): CB 17.636 17.636 18.092 -0.456 RESID 793 (A): H 8.147 8.147 8.129 0.018 RESID 794 (R): N 121.286 121.286 116.924 4.362 RESID 794 (R): HA 3.937 3.937 4.042 -0.105 RESID 794 (R): CA 59.636 59.636 58.521 1.115 RESID 794 (R): CB 30.257 30.257 29.755 0.502 RESID 794 (R): H 7.953 7.953 7.547 0.406 RESID 795 (I): N 121.594 121.594 121.062 0.532 RESID 795 (I): HA 3.311 3.311 3.427 -0.116 RESID 795 (I): CA 66.176 66.176 64.763 1.413 RESID 795 (I): CB 38.334 38.334 37.882 0.452 RESID 795 (I): H 8.091 8.091 7.115 0.976 RESID 796 (M): N 118.593 118.593 117.319 1.274 RESID 796 (M): HA 4.266 4.266 3.988 0.278 RESID 796 (M): CA 56.204 56.204 58.759 -2.555 RESID 796 (M): CB 29.453 29.453 31.770 -2.317 RESID 796 (M): H 8.543 8.543 8.106 0.437 RESID 797 (S): N 114.792 114.792 114.194 0.598 RESID 797 (S): HA 4.131 4.131 4.233 -0.102 RESID 797 (S): CA 61.233 61.233 61.322 -0.089 RESID 797 (S): CB 63.017 63.017 63.166 -0.149 RESID 797 (S): H 7.740 7.740 7.454 0.286 RESID 798 (I): N 121.041 121.041 120.777 0.264 RESID 798 (I): HA 3.869 3.869 4.034 -0.165 RESID 798 (I): CA 63.939 63.939 63.655 0.284 RESID 798 (I): CB 38.891 38.891 38.900 -0.009 RESID 798 (I): H 7.352 7.352 7.623 -0.271 RESID 799 (V): N 110.418 110.418 112.091 -1.673 RESID 799 (V): HA 4.211 4.211 4.018 0.193 RESID 799 (V): CA 63.184 63.184 63.152 0.032 RESID 799 (V): CB 32.410 32.410 32.015 0.395 RESID 799 (V): H 7.806 7.806 7.991 -0.185 RESID 800 (D): N 119.703 119.703 119.416 0.287 RESID 800 (D): HA 5.257 5.257 5.022 0.235 RESID 800 (D): CA 51.735 51.735 51.932 -0.197 RESID 800 (D): CB 41.334 41.334 41.716 -0.382 RESID 800 (D): H 8.124 8.124 7.490 0.634 RESID 801 (P): HA 4.360 4.360 4.502 -0.142 RESID 801 (P): CA 65.035 65.035 63.888 1.147 RESID 801 (P): CB 31.897 31.897 32.500 -0.603 RESID 802 (N): N 115.156 115.156 116.624 -1.468 RESID 802 (N): HA 4.779 4.779 4.631 0.148 RESID 802 (N): CA 53.228 53.228 53.029 0.199 RESID 802 (N): CB 38.214 38.214 38.648 -0.434 RESID 802 (N): H 8.967 8.967 7.879 1.088 RESID 803 (R): N 117.568 117.568 115.810 1.758 RESID 803 (R): HA 3.849 3.849 4.139 -0.290 RESID 803 (R): CA 56.976 56.976 56.449 0.527 RESID 803 (R): CB 26.440 26.440 26.800 -0.360 RESID 803 (R): H 8.013 8.013 7.817 0.196 RESID 804 (L): N 122.899 122.899 119.978 2.921 RESID 804 (L): HA 4.212 4.212 4.221 -0.009 RESID 804 (L): CA 56.161 56.161 55.817 0.344 RESID 804 (L): CB 42.888 42.888 42.258 0.630 RESID 804 (L): H 10.338 10.338 8.855 1.483 RESID 805 (G): N 110.909 110.909 106.933 3.976 RESID 805 (G): CA 45.281 45.281 45.554 -0.273 RESID 805 (G): H 10.955 10.955 9.043 1.912 RESID 806 (V): N 111.683 111.683 113.948 -2.265 RESID 806 (V): HA 4.583 4.583 5.181 -0.598 RESID 806 (V): CA 59.415 59.415 59.881 -0.466 RESID 806 (V): CB 36.303 36.303 35.510 0.794 RESID 806 (V): H 6.806 6.806 7.406 -0.600 RESID 807 (V): N 123.649 123.649 120.174 3.475 RESID 807 (V): HA 4.186 4.186 4.348 -0.162 RESID 807 (V): CA 61.680 61.680 60.432 1.248 RESID 807 (V): CB 32.903 32.903 34.859 -1.956 RESID 807 (V): H 9.156 9.156 8.860 0.296 RESID 808 (T): N 116.404 116.404 120.300 -3.896 RESID 808 (T): HA 4.782 4.782 4.719 0.063 RESID 808 (T): CA 62.526 62.526 59.807 2.719 RESID 808 (T): CB 69.707 69.707 70.608 -0.900 RESID 808 (T): H 7.948 7.948 8.325 -0.377 RESID 809 (F): N 121.514 121.514 124.424 -2.910 RESID 809 (F): HA 3.502 3.502 4.520 -1.018 RESID 809 (F): CA 61.778 61.778 62.655 -0.877 RESID 809 (F): CB 38.435 38.435 39.093 -0.657 RESID 809 (F): H 8.528 8.528 8.368 0.160 RESID 810 (Q): N 116.869 116.869 118.365 -1.496 RESID 810 (Q): HA 3.621 3.621 3.690 -0.069 RESID 810 (Q): CA 58.548 58.548 57.905 0.643 RESID 810 (Q): CB 28.397 28.397 28.025 0.372 RESID 810 (Q): H 8.638 8.638 8.187 0.451 RESID 811 (A): N 121.318 121.318 122.740 -1.422 RESID 811 (A): HA 4.148 4.148 4.000 0.148 RESID 811 (A): CA 55.089 55.089 54.593 0.496 RESID 811 (A): CB 19.240 19.240 18.660 0.580 RESID 811 (A): H 7.795 7.795 7.668 0.127 RESID 812 (F): N 119.498 119.498 116.559 2.939 RESID 812 (F): HA 4.177 4.177 3.801 0.376 RESID 812 (F): CA 60.497 60.497 59.360 1.137 RESID 812 (F): CB 39.026 39.026 38.702 0.324 RESID 812 (F): H 8.093 8.093 7.635 0.458 RESID 813 (I): N 119.554 119.554 118.089 1.465 RESID 813 (I): HA 3.145 3.145 2.619 0.526 RESID 813 (I): CA 62.176 62.176 62.706 -0.530 RESID 813 (I): CB 35.790 35.790 35.648 0.142 RESID 813 (I): H 8.316 8.316 6.538 1.778 RESID 814 (D): N 123.772 123.772 120.251 3.521 RESID 814 (D): HA 4.240 4.240 4.182 0.058 RESID 814 (D): CA 57.903 57.903 57.678 0.224 RESID 814 (D): CB 40.242 40.242 40.896 -0.654 RESID 814 (D): H 8.434 8.434 7.276 1.158 RESID 815 (F): N 121.079 121.079 115.212 5.867 RESID 815 (F): HA 4.173 4.173 4.538 -0.365 RESID 815 (F): CA 61.125 61.125 58.619 2.506 RESID 815 (F): CB 39.292 39.292 38.428 0.864 RESID 815 (F): H 7.904 7.904 7.009 0.895 RESID 816 (M): N 117.231 117.231 121.779 -4.548 RESID 816 (M): HA 3.864 3.864 4.602 -0.738 RESID 816 (M): CA 55.934 55.934 56.927 -0.993 RESID 816 (M): CB 30.451 30.451 31.093 -0.642 RESID 816 (M): H 8.270 8.270 7.368 0.902 RESID 817 (S): N 114.308 114.308 114.322 -0.014 RESID 817 (S): HA 4.209 4.209 4.111 0.098 RESID 817 (S): CA 60.410 60.410 60.398 0.012 RESID 817 (S): CB 63.328 63.328 62.943 0.385 RESID 817 (S): H 8.100 8.100 7.612 0.488 RESID 818 (R): N 121.459 121.459 118.851 2.608 RESID 818 (R): HA 4.164 4.164 4.378 -0.214 RESID 818 (R): CA 57.468 57.468 57.522 -0.054 RESID 818 (R): CB 30.385 30.385 30.486 -0.101 RESID 818 (R): H 7.329 7.329 7.573 -0.244 RESID 819 (E): N 119.944 119.944 120.604 -0.660 RESID 819 (E): HA 4.164 4.164 4.450 -0.286 RESID 819 (E): CA 57.468 57.468 59.011 -1.543 RESID 819 (E): CB 30.526 30.526 29.726 0.800 RESID 819 (E): H 8.059 8.059 8.340 -0.281 RESID 820 (T): N 112.658 112.658 112.843 -0.185 RESID 820 (T): HA 4.309 4.309 4.121 0.188 RESID 820 (T): CA 62.191 62.191 63.715 -1.524 RESID 820 (T): CB 69.877 69.877 68.701 1.176 RESID 820 (T): H 7.789 7.789 7.947 -0.158 RESID 821 (A): N 126.145 126.145 122.450 3.695 RESID 821 (A): HA 4.332 4.332 4.345 -0.013 RESID 821 (A): CA 52.816 52.816 52.949 -0.133 RESID 821 (A): CB 19.459 19.459 19.638 -0.179 RESID 821 (A): H 8.003 8.003 7.254 0.749 RESID 822 (D): N 120.003 120.003 115.957 4.046 RESID 822 (D): HA 4.642 4.642 4.875 -0.233 RESID 822 (D): CA 54.439 54.439 53.727 0.711 RESID 822 (D): CB 40.866 40.866 43.876 -3.010 RESID 822 (D): H 8.330 8.330 8.109 0.221 RESID 823 (T): N 114.181 114.181 115.629 -1.448 RESID 823 (T): HA 4.304 4.304 4.511 -0.207 RESID 823 (T): CA 62.284 62.284 61.529 0.756 RESID 823 (T): CB 69.738 69.738 70.519 -0.781 RESID 823 (T): H 8.093 8.093 8.219 -0.126 RESID 824 (D): N 123.285 123.285 125.853 -2.568 RESID 824 (D): HA 4.651 4.651 4.608 0.043 RESID 824 (D): CA 54.595 54.595 53.752 0.843 RESID 824 (D): CB 41.145 41.145 41.779 -0.634 RESID 824 (D): H 8.426 8.426 8.623 -0.197 RESID 825 (T): N 114.970 114.970 118.121 -3.151 RESID 825 (T): HA 4.313 4.313 4.127 0.186 RESID 825 (T): CA 62.329 62.329 64.383 -2.054 RESID 825 (T): CB 69.541 69.541 68.851 0.690 RESID 825 (T): H 8.157 8.157 8.431 -0.274 RESID 826 (A): N 124.991 124.991 123.860 1.131 RESID 826 (A): HA 4.201 4.201 4.191 0.010 RESID 826 (A): CA 54.473 54.473 55.093 -0.620 RESID 826 (A): CB 18.696 18.696 18.372 0.324 RESID 826 (A): H 8.374 8.374 8.297 0.077 RESID 827 (D): N 117.795 117.795 118.267 -0.472 RESID 827 (D): HA 4.462 4.462 4.355 0.107 RESID 827 (D): CA 56.151 56.151 57.614 -1.463 RESID 827 (D): CB 40.929 40.929 40.805 0.124 RESID 827 (D): H 8.255 8.255 8.323 -0.068 RESID 828 (Q): N 120.646 120.646 119.181 1.465 RESID 828 (Q): HA 4.121 4.121 3.935 0.186 RESID 828 (Q): CA 57.950 57.950 58.954 -1.004 RESID 828 (Q): CB 28.586 28.586 28.894 -0.308 RESID 828 (Q): H 8.086 8.086 7.501 0.585 RESID 829 (V): N 120.933 120.933 119.393 1.540 RESID 829 (V): HA 3.551 3.551 3.525 0.026 RESID 829 (V): CA 65.321 65.321 65.198 0.122 RESID 829 (V): CB 31.750 31.750 31.816 -0.066 RESID 829 (V): H 8.048 8.048 7.410 0.638 RESID 830 (M): N 119.386 119.386 120.635 -1.249 RESID 830 (M): HA 4.030 4.030 4.489 -0.459 RESID 830 (M): CA 58.013 58.013 58.305 -0.292 RESID 830 (M): CB 32.110 32.110 32.626 -0.516 RESID 830 (M): H 8.088 8.088 8.129 -0.041 RESID 831 (A): N 121.027 121.027 120.912 0.115 RESID 831 (A): HA 4.075 4.075 4.080 -0.005 RESID 831 (A): CA 54.619 54.619 55.150 -0.531 RESID 831 (A): CB 18.126 18.126 17.943 0.183 RESID 831 (A): H 7.829 7.829 8.232 -0.403 RESID 832 (S): N 114.314 114.314 114.315 -0.001 RESID 832 (S): HA 4.181 4.181 4.144 0.037 RESID 832 (S): CA 61.039 61.039 61.475 -0.436 RESID 832 (S): CB 62.671 62.671 62.853 -0.182 RESID 832 (S): H 7.711 7.711 7.386 0.326 RESID 833 (F): N 121.898 121.898 121.243 0.655 RESID 833 (F): HA 4.230 4.230 4.210 0.020 RESID 833 (F): CA 58.434 58.434 59.900 -1.466 RESID 833 (F): CB 38.249 38.249 38.002 0.247 RESID 833 (F): H 7.717 7.717 7.552 0.165 RESID 834 (K): N 118.752 118.752 120.031 -1.279 RESID 834 (K): HA 3.622 3.622 3.927 -0.305 RESID 834 (K): CA 59.425 59.425 59.224 0.201 RESID 834 (K): CB 32.184 32.184 32.229 -0.045 RESID 834 (K): H 7.844 7.844 7.742 0.102 RESID 835 (I): N 118.528 118.528 117.787 0.741 RESID 835 (I): HA 3.770 3.770 3.781 -0.011 RESID 835 (I): CA 63.719 63.719 64.311 -0.592 RESID 835 (I): CB 37.906 37.906 38.250 -0.344 RESID 835 (I): H 7.311 7.311 7.383 -0.072 RESID 836 (L): N 121.176 121.176 116.666 4.510 RESID 836 (L): HA 3.990 3.990 4.371 -0.381 RESID 836 (L): CA 57.166 57.166 56.897 0.269 RESID 836 (L): CB 42.496 42.496 41.874 0.622 RESID 836 (L): H 7.617 7.617 7.200 0.417 RESID 837 (A): N 119.189 119.189 120.922 -1.733 RESID 837 (A): HA 3.924 3.924 4.368 -0.444 RESID 837 (A): CA 53.417 53.417 51.722 1.695 RESID 837 (A): CB 19.392 19.392 17.827 1.565 RESID 837 (A): H 8.092 8.092 8.402 -0.310 RESID 838 (G): N 106.965 106.965 107.993 -1.028 RESID 838 (G): CA 47.029 47.029 46.964 0.065 RESID 838 (G): H 7.667 7.667 7.944 -0.277 RESID 839 (D): N 122.392 122.392 120.423 1.969 RESID 839 (D): HA 4.517 4.517 4.576 -0.059 RESID 839 (D): CA 54.581 54.581 55.565 -0.984 RESID 839 (D): CB 40.584 40.584 41.069 -0.485 RESID 839 (D): H 8.703 8.703 7.996 0.707 RESID 840 (K): N 117.603 117.603 116.425 1.178 RESID 840 (K): HA 4.332 4.332 4.635 -0.303 RESID 840 (K): CA 55.967 55.967 54.777 1.190 RESID 840 (K): CB 33.751 33.751 35.054 -1.303 RESID 840 (K): H 7.592 7.592 7.732 -0.140 RESID 841 (N): N 116.654 116.654 116.468 0.186 RESID 841 (N): HA 4.642 4.642 5.013 -0.371 RESID 841 (N): CA 53.696 53.696 53.013 0.683 RESID 841 (N): CB 39.256 39.256 39.799 -0.543 RESID 841 (N): H 8.689 8.689 8.791 -0.102 RESID 842 (Y): N 112.231 112.231 114.411 -2.180 RESID 842 (Y): HA 5.013 5.013 4.951 0.062 RESID 842 (Y): CA 55.133 55.133 57.099 -1.966 RESID 842 (Y): CB 40.628 40.628 39.096 1.532 RESID 842 (Y): H 6.638 6.638 7.301 -0.663 RESID 843 (I): N 115.455 115.455 117.718 -2.263 RESID 843 (I): HA 4.800 4.800 4.183 0.617 RESID 843 (I): CA 59.462 59.462 59.159 0.303 RESID 843 (I): CB 43.469 43.469 42.474 0.995 RESID 843 (I): H 8.626 8.626 8.991 -0.365 RESID 844 (T): N 117.140 117.140 116.698 0.442 RESID 844 (T): HA 5.393 5.393 5.115 0.278 RESID 844 (T): CA 60.380 60.380 60.136 0.244 RESID 844 (T): CB 71.475 71.475 70.987 0.487 RESID 844 (T): H 9.329 9.329 7.948 1.381 RESID 845 (M): N 119.879 119.879 119.305 0.574 RESID 845 (M): HA 3.852 3.852 4.012 -0.160 RESID 845 (M): CA 60.389 60.389 60.474 -0.084 RESID 845 (M): CB 33.110 33.110 32.282 0.828 RESID 845 (M): H 8.555 8.555 8.719 -0.164 RESID 846 (D): N 116.360 116.360 118.340 -1.980 RESID 846 (D): HA 4.310 4.310 4.420 -0.110 RESID 846 (D): CA 57.489 57.489 57.173 0.316 RESID 846 (D): CB 40.672 40.672 40.307 0.365 RESID 846 (D): H 8.375 8.375 8.383 -0.008 RESID 847 (E): N 120.575 120.575 119.037 1.538 RESID 847 (E): HA 3.886 3.886 4.128 -0.242 RESID 847 (E): CA 59.754 59.754 58.798 0.956 RESID 847 (E): CB 29.757 29.757 29.890 -0.133 RESID 847 (E): H 7.852 7.852 7.795 0.057 RESID 848 (L): N 118.753 118.753 117.961 0.792 RESID 848 (L): HA 3.860 3.860 4.208 -0.348 RESID 848 (L): CA 58.683 58.683 58.098 0.585 RESID 848 (L): CB 42.524 42.524 41.285 1.239 RESID 848 (L): H 7.834 7.834 8.312 -0.478 RESID 849 (R): N 113.976 113.976 118.583 -4.607 RESID 849 (R): HA 3.960 3.960 4.110 -0.150 RESID 849 (R): CA 58.596 58.596 58.253 0.343 RESID 849 (R): CB 30.145 30.145 30.058 0.087 RESID 849 (R): H 8.055 8.055 7.640 0.415 RESID 850 (R): N 118.184 118.184 118.440 -0.256 RESID 850 (R): HA 4.231 4.231 4.171 0.060 RESID 850 (R): CA 58.379 58.379 58.550 -0.171 RESID 850 (R): CB 31.113 31.113 29.698 1.415 RESID 850 (R): H 7.739 7.739 7.962 -0.223 RESID 851 (E): N 115.550 115.550 118.622 -3.072 RESID 851 (E): HA 4.380 4.380 4.279 0.101 RESID 851 (E): CA 56.994 56.994 58.028 -1.034 RESID 851 (E): CB 31.685 31.685 30.873 0.812 RESID 851 (E): H 7.591 7.591 7.712 -0.121 RESID 852 (L): N 119.170 119.170 119.384 -0.214 RESID 852 (L): HA 4.926 4.926 4.866 0.060 RESID 852 (L): CA 52.291 52.291 52.118 0.173 RESID 852 (L): CB 42.638 42.638 41.845 0.793 RESID 852 (L): H 7.891 7.891 7.603 0.288 RESID 854 (P): HA 4.305 4.305 4.509 -0.204 RESID 854 (P): CA 66.402 66.402 62.554 3.848 RESID 854 (P): CB 32.324 32.324 32.146 0.178 RESID 855 (D): N 114.853 114.853 117.946 -3.093 RESID 855 (D): HA 4.379 4.379 4.293 0.086 RESID 855 (D): CA 57.058 57.058 57.677 -0.619 RESID 855 (D): CB 39.239 39.239 40.036 -0.797 RESID 855 (D): H 8.796 8.796 8.602 0.194 RESID 856 (Q): N 121.513 121.513 118.414 3.099 RESID 856 (Q): HA 4.240 4.240 3.910 0.330 RESID 856 (Q): CA 58.384 58.384 58.504 -0.120 RESID 856 (Q): CB 29.343 29.343 27.808 1.535 RESID 856 (Q): H 7.471 7.471 8.402 -0.931 RESID 857 (A): N 122.821 122.821 121.881 0.940 RESID 857 (A): HA 3.830 3.830 3.961 -0.131 RESID 857 (A): CA 56.405 56.405 55.900 0.505 RESID 857 (A): CB 17.984 17.984 18.311 -0.327 RESID 857 (A): H 8.889 8.889 8.194 0.695 RESID 858 (E): N 114.091 114.091 119.642 -5.551 RESID 858 (E): HA 4.056 4.056 4.085 -0.029 RESID 858 (E): CA 58.781 58.781 59.449 -0.668 RESID 858 (E): CB 28.667 28.667 29.578 -0.911 RESID 858 (E): H 8.143 8.143 7.703 0.440 RESID 859 (Y): N 120.670 120.670 118.692 1.978 RESID 859 (Y): HA 4.127 4.127 4.283 -0.156 RESID 859 (Y): CA 61.148 61.148 60.932 0.216 RESID 859 (Y): CB 38.738 38.738 38.035 0.703 RESID 859 (Y): H 7.708 7.708 8.516 -0.808 RESID 860 (C): N 115.848 115.848 118.004 -2.156 RESID 860 (C): HA 4.188 4.188 4.059 0.129 RESID 860 (C): CA 64.438 64.438 63.567 0.871 RESID 860 (C): CB 27.465 27.465 27.788 -0.323 RESID 860 (C): H 8.119 8.119 7.870 0.249 RESID 861 (I): N 120.124 120.124 120.956 -0.832 RESID 861 (I): HA 3.364 3.364 3.567 -0.203 RESID 861 (I): CA 65.732 65.732 65.784 -0.052 RESID 861 (I): CB 38.722 38.722 37.743 0.979 RESID 861 (I): H 8.451 8.451 8.432 0.019 RESID 862 (A): N 116.691 116.691 119.632 -2.941 RESID 862 (A): HA 4.250 4.250 4.139 0.111 RESID 862 (A): CA 53.428 53.428 53.978 -0.550 RESID 862 (A): CB 19.075 19.075 18.286 0.789 RESID 862 (A): H 7.304 7.304 8.115 -0.811 RESID 863 (R): N 117.259 117.259 116.442 0.817 RESID 863 (R): HA 4.292 4.292 4.161 0.131 RESID 863 (R): CA 56.439 56.439 55.523 0.916 RESID 863 (R): CB 31.458 31.458 31.634 -0.176 RESID 863 (R): H 7.357 7.357 7.573 -0.216 RESID 864 (M): N 117.570 117.570 119.732 -2.162 RESID 864 (M): HA 4.598 4.598 4.102 0.496 RESID 864 (M): CA 55.180 55.180 56.886 -1.706 RESID 864 (M): CB 37.428 37.428 33.677 3.751 RESID 864 (M): H 7.147 7.147 7.967 -0.820 RESID 865 (A): N 124.616 124.616 126.670 -2.054 RESID 865 (A): HA 3.933 3.933 4.804 -0.871 RESID 865 (A): CA 49.280 49.280 50.114 -0.834 RESID 865 (A): CB 18.649 18.649 18.447 0.202 RESID 865 (A): H 8.548 8.548 8.521 0.027 RESID 866 (P): HA 4.519 4.519 4.521 -0.002 RESID 866 (P): CA 62.821 62.821 62.524 0.297 RESID 866 (P): CB 31.991 31.991 32.427 -0.436 RESID 867 (Y): N 122.454 122.454 122.220 0.234 RESID 867 (Y): HA 4.155 4.155 4.699 -0.544 RESID 867 (Y): CA 56.951 56.951 57.980 -1.029 RESID 867 (Y): CB 43.347 43.347 41.372 1.975 RESID 867 (Y): H 8.127 8.127 8.124 0.003 RESID 869 (G): N 105.881 105.881 109.797 -3.916 RESID 869 (G): CA 45.090 45.090 43.278 1.812 RESID 869 (G): H 5.440 5.440 6.241 -0.801 RESID 870 (P): HA 4.361 4.361 4.322 0.039 RESID 870 (P): CA 64.841 64.841 64.470 0.371 RESID 870 (P): CB 31.630 31.630 31.986 -0.356 RESID 871 (D): N 116.217 116.217 119.946 -3.729 RESID 871 (D): HA 4.636 4.636 4.923 -0.287 RESID 871 (D): CA 52.950 52.950 52.347 0.603 RESID 871 (D): CB 39.150 39.150 40.791 -1.641 RESID 871 (D): H 9.263 9.263 7.977 1.286 RESID 872 (S): N 112.352 112.352 115.226 -2.874 RESID 872 (S): HA 3.530 3.530 4.453 -0.923 RESID 872 (S): CA 59.184 59.184 58.584 0.600 RESID 872 (S): CB 63.286 63.286 64.237 -0.951 RESID 872 (S): H 7.487 7.487 7.609 -0.122 RESID 873 (V): N 113.588 113.588 115.348 -1.760 RESID 873 (V): HA 4.753 4.753 4.601 0.152 RESID 873 (V): CA 58.068 58.068 57.924 0.144 RESID 873 (V): CB 32.917 32.917 33.270 -0.353 RESID 873 (V): H 6.411 6.411 7.752 -1.341 RESID 874 (P): HA 4.330 4.330 4.395 -0.065 RESID 874 (P): CA 64.310 64.310 64.557 -0.247 RESID 874 (P): CB 31.623 31.623 31.548 0.075 RESID 875 (G): N 112.109 112.109 107.438 4.671 RESID 875 (G): CA 45.492 45.492 43.467 2.025 RESID 875 (G): H 8.798 8.798 7.976 0.822 RESID 876 (A): N 120.267 120.267 124.067 -3.800 RESID 876 (A): HA 4.137 4.137 5.288 -1.151 RESID 876 (A): CA 53.263 53.263 50.883 2.380 RESID 876 (A): CB 20.554 20.554 20.995 -0.441 RESID 876 (A): H 7.762 7.762 7.687 0.075 RESID 877 (L): N 125.696 125.696 122.591 3.105 RESID 877 (L): HA 4.804 4.804 5.072 -0.268 RESID 877 (L): CA 54.292 54.292 53.954 0.338 RESID 877 (L): CB 44.841 44.841 46.682 -1.841 RESID 877 (L): H 9.598 9.598 9.404 0.194 RESID 878 (D): N 119.836 119.836 123.175 -3.339 RESID 878 (D): HA 4.919 4.919 5.006 -0.087 RESID 878 (D): CA 52.130 52.130 53.059 -0.929 RESID 878 (D): CB 40.798 40.798 42.150 -1.352 RESID 878 (D): H 9.028 9.028 8.678 0.350 RESID 879 (Y): N 126.600 126.600 123.699 2.901 RESID 879 (Y): HA 4.618 4.618 4.284 0.334 RESID 879 (Y): CA 59.557 59.557 59.932 -0.375 RESID 879 (Y): CB 37.524 37.524 38.286 -0.762 RESID 879 (Y): H 7.454 7.454 8.160 -0.706 RESID 880 (M): N 119.910 119.910 118.176 1.734 RESID 880 (M): HA 4.619 4.619 3.739 0.880 RESID 880 (M): CA 56.205 56.205 57.741 -1.536 RESID 880 (M): CB 32.338 32.338 32.097 0.241 RESID 880 (M): H 7.620 7.620 7.383 0.237 RESID 881 (S): N 114.353 114.353 113.477 0.876 RESID 881 (S): HA 4.501 4.501 4.502 -0.001 RESID 881 (S): CA 58.957 58.957 58.993 -0.036 RESID 881 (S): CB 64.284 64.284 63.388 0.896 RESID 881 (S): H 7.721 7.721 7.749 -0.028 RESID 882 (F): N 122.746 122.746 125.013 -2.267 RESID 882 (F): HA 4.749 4.749 4.747 0.002 RESID 882 (F): CA 59.451 59.451 60.463 -1.012 RESID 882 (F): CB 40.296 40.296 38.953 1.343 RESID 882 (F): H 7.386 7.386 8.120 -0.734 RESID 883 (S): N 120.214 120.214 114.525 5.689 RESID 883 (S): HA 4.338 4.338 3.952 0.386 RESID 883 (S): CA 57.455 57.455 60.950 -3.495 RESID 883 (S): CB 64.684 64.684 62.906 1.778 RESID 883 (S): H 7.464 7.464 8.668 -1.204 RESID 884 (T): N 110.671 110.671 109.895 0.776 RESID 884 (T): HA 4.008 4.008 4.403 -0.395 RESID 884 (T): CA 63.367 63.367 61.874 1.493 RESID 884 (T): CB 69.088 69.088 70.613 -1.525 RESID 884 (T): H 7.993 7.993 7.618 0.375 RESID 885 (A): N 125.453 125.453 124.424 1.029 RESID 885 (A): HA 4.270 4.270 4.603 -0.333 RESID 885 (A): CA 52.160 52.160 52.110 0.050 RESID 885 (A): CB 19.310 19.310 20.797 -1.487 RESID 885 (A): H 7.905 7.905 7.391 0.514 RESID 886 (L): N 120.791 120.791 119.794 0.997 RESID 886 (L): HA 4.047 4.047 5.638 -1.591 RESID 886 (L): CA 55.496 55.496 54.131 1.365 RESID 886 (L): CB 42.339 42.339 45.310 -2.971 RESID 886 (L): H 8.087 8.087 8.179 -0.092 RESID 887 (Y): N 121.620 121.620 118.124 3.496 RESID 887 (Y): HA 4.403 4.403 4.955 -0.552 RESID 887 (Y): CA 58.794 58.794 57.691 1.103 RESID 887 (Y): CB 38.621 38.621 39.203 -0.582 RESID 887 (Y): H 8.272 8.272 8.147 0.125 RESID 888 (G): N 112.443 112.443 108.750 3.693 RESID 888 (G): CA 45.195 45.195 43.814 1.381 RESID 888 (G): H 8.087 8.087 8.103 -0.016 RESID 889 (E): N 120.272 120.272 120.559 -0.287 RESID 889 (E): HA 4.295 4.295 4.253 0.042 RESID 889 (E): CA 56.593 56.593 55.931 0.662 RESID 889 (E): CB 30.601 30.601 29.913 0.688 RESID 889 (E): H 7.991 7.991 7.777 0.214 RESID 890 (S): N 116.330 116.330 121.988 -5.658 RESID 890 (S): HA 4.452 4.452 4.374 0.078 RESID 890 (S): CA 58.334 58.334 59.351 -1.017 RESID 890 (S): CB 64.174 64.174 63.385 0.789 RESID 890 (S): H 8.325 8.325 8.738 -0.413 RESID 891 (D): N 122.987 122.987 121.104 1.883 RESID 891 (D): HA 4.652 4.652 4.858 -0.206 RESID 891 (D): CA 54.534 54.534 54.214 0.320 RESID 891 (D): CB 40.981 40.981 40.965 0.016 RESID 891 (D): H 8.387 8.387 8.110 0.277 N HA C CA CB H RESID 744 (S): 0.417 -0.117 ----- 0.067 0.601 0.638 RESID 745 (Q): 0.097 -0.101 ----- -0.362 0.201 0.123 RESID 746 (E): 2.832 -0.070 ----- 1.440 0.200 -0.162 RESID 747 (Q): 0.947 -0.232 ----- -0.145 -0.097 0.314 RESID 748 (M): 1.226 -0.273 ----- -0.949 -1.340 0.266 RESID 749 (N): -1.874 0.059 ----- -0.858 -0.509 0.282 RESID 750 (E): 2.441 0.166 ----- 0.776 0.380 -0.031 RESID 751 (F): -0.713 0.590 ----- -3.704 -1.411 0.301 RESID 752 (R): 0.701 -0.245 ----- -2.913 0.190 0.381 RESID 753 (A): -1.542 0.046 ----- 0.237 -0.051 -0.245 RESID 754 (S): 0.520 0.126 ----- 1.516 -0.178 -0.119 RESID 755 (F): 0.063 -0.330 ----- 1.800 1.091 0.507 RESID 756 (N): -4.140 0.679 ----- 0.312 -0.580 0.470 RESID 757 (H): -0.682 -0.219 ----- 0.060 -0.146 -0.129 RESID 758 (F): -2.906 -0.339 ----- 0.267 0.190 -0.655 RESID 759 (D): 2.042 -0.113 ----- 0.292 -0.551 -1.010 RESID 760 (R): 0.995 0.034 ----- 2.245 0.531 0.106 RESID 761 (D): -2.271 -0.048 ----- -1.553 -1.771 0.787 RESID 762 (H): 0.684 -0.209 ----- -0.370 -0.529 0.100 RESID 763 (S): 2.639 0.063 ----- -0.077 0.398 1.420 RESID 764 (G): 5.486 ----- ----- 0.308 ----- 1.590 RESID 765 (T): -1.206 -0.139 ----- -1.412 0.715 0.050 RESID 766 (L): -0.712 0.039 ----- -0.109 -1.663 0.153 RESID 767 (G): 1.260 ----- ----- 0.130 ----- 0.037 RESID 768 (P): ----- -0.113 ----- 1.369 0.042 ----- RESID 769 (E): -4.182 0.009 ----- 0.399 -0.286 -0.169 RESID 770 (E): 0.480 -0.085 ----- 0.339 1.196 -0.322 RESID 771 (F): 0.750 0.115 ----- -0.711 -0.173 0.451 RESID 772 (K): -0.384 -0.808 ----- 1.125 -0.622 0.811 RESID 773 (A): -3.198 -0.370 ----- 0.555 -0.315 -1.033 RESID 774 (C): 5.117 0.266 ----- 0.723 -0.453 0.245 RESID 775 (L): -0.164 0.186 ----- 1.208 -0.996 1.259 RESID 776 (I): 1.473 0.193 ----- 0.963 0.633 1.074 RESID 777 (S): 5.134 0.173 ----- 0.530 -0.094 0.502 RESID 778 (L): 3.690 0.169 ----- -0.278 -0.226 -0.228 RESID 779 (G): 1.283 ----- ----- 0.592 ----- 0.501 RESID 780 (Y): 2.052 -0.359 ----- 2.001 -0.928 0.357 RESID 781 (D): -1.933 -0.059 ----- -0.033 0.615 -0.253 RESID 782 (I): 2.646 -0.015 ----- -1.130 0.943 -0.420 RESID 783 (G): 0.528 ----- ----- -0.125 ----- -0.270 RESID 784 (N): 3.775 0.688 ----- -1.824 0.433 0.023 RESID 785 (D): 0.329 0.024 ----- -0.975 -1.503 0.165 RESID 786 (P): ----- 0.049 ----- 0.721 -0.090 ----- RESID 787 (Q): 0.102 0.010 ----- 0.547 0.066 -0.196 RESID 788 (G): 3.534 ----- ----- 0.624 ----- 0.159 RESID 789 (E): -0.385 0.011 ----- 0.086 0.233 -0.172 RESID 790 (A): 0.419 0.157 ----- -0.481 -0.718 0.434 RESID 791 (E): 4.997 0.316 ----- 0.740 -1.235 0.364 RESID 792 (F): -1.536 -0.032 ----- 1.426 -0.888 0.394 RESID 793 (A): -2.771 0.228 ----- -0.212 -0.456 0.018 RESID 794 (R): 4.362 -0.105 ----- 1.115 0.502 0.406 RESID 795 (I): 0.532 -0.116 ----- 1.413 0.452 0.976 RESID 796 (M): 1.274 0.278 ----- -2.555 -2.317 0.437 RESID 797 (S): 0.598 -0.102 ----- -0.089 -0.149 0.286 RESID 798 (I): 0.264 -0.165 ----- 0.284 -0.009 -0.271 RESID 799 (V): -1.673 0.193 ----- 0.032 0.395 -0.185 RESID 800 (D): 0.287 0.235 ----- -0.197 -0.382 0.634 RESID 801 (P): ----- -0.142 ----- 1.147 -0.603 ----- RESID 802 (N): -1.468 0.148 ----- 0.199 -0.434 1.088 RESID 803 (R): 1.758 -0.290 ----- 0.527 -0.360 0.196 RESID 804 (L): 2.921 -0.009 ----- 0.344 0.630 1.483 RESID 805 (G): 3.976 ----- ----- -0.273 ----- 1.912 RESID 806 (V): -2.265 -0.598 ----- -0.466 0.794 -0.600 RESID 807 (V): 3.475 -0.162 ----- 1.248 -1.956 0.296 RESID 808 (T): -3.896 0.063 ----- 2.719 -0.900 -0.377 RESID 809 (F): -2.910 -1.018 ----- -0.877 -0.657 0.160 RESID 810 (Q): -1.496 -0.069 ----- 0.643 0.372 0.451 RESID 811 (A): -1.422 0.148 ----- 0.496 0.580 0.127 RESID 812 (F): 2.939 0.376 ----- 1.137 0.324 0.458 RESID 813 (I): 1.465 0.526 ----- -0.530 0.142 1.778 RESID 814 (D): 3.521 0.058 ----- 0.224 -0.654 1.158 RESID 815 (F): 5.867 -0.365 ----- 2.506 0.864 0.895 RESID 816 (M): -4.548 -0.738 ----- -0.993 -0.642 0.902 RESID 817 (S): -0.014 0.098 ----- 0.012 0.385 0.488 RESID 818 (R): 2.608 -0.214 ----- -0.054 -0.101 -0.244 RESID 819 (E): -0.660 -0.286 ----- -1.543 0.800 -0.281 RESID 820 (T): -0.185 0.188 ----- -1.524 1.176 -0.158 RESID 821 (A): 3.695 -0.013 ----- -0.133 -0.179 0.749 RESID 822 (D): 4.046 -0.233 ----- 0.711 -3.010 0.221 RESID 823 (T): -1.448 -0.207 ----- 0.756 -0.781 -0.126 RESID 824 (D): -2.568 0.043 ----- 0.843 -0.634 -0.197 RESID 825 (T): -3.151 0.186 ----- -2.054 0.690 -0.274 RESID 826 (A): 1.131 0.010 ----- -0.620 0.324 0.077 RESID 827 (D): -0.472 0.107 ----- -1.463 0.124 -0.068 RESID 828 (Q): 1.465 0.186 ----- -1.004 -0.308 0.585 RESID 829 (V): 1.540 0.026 ----- 0.122 -0.066 0.638 RESID 830 (M): -1.249 -0.459 ----- -0.292 -0.516 -0.041 RESID 831 (A): 0.115 -0.005 ----- -0.531 0.183 -0.403 RESID 832 (S): -0.001 0.037 ----- -0.436 -0.182 0.326 RESID 833 (F): 0.655 0.020 ----- -1.466 0.247 0.165 RESID 834 (K): -1.279 -0.305 ----- 0.201 -0.045 0.102 RESID 835 (I): 0.741 -0.011 ----- -0.592 -0.344 -0.072 RESID 836 (L): 4.510 -0.381 ----- 0.269 0.622 0.417 RESID 837 (A): -1.733 -0.444 ----- 1.695 1.565 -0.310 RESID 838 (G): -1.028 ----- ----- 0.065 ----- -0.277 RESID 839 (D): 1.969 -0.059 ----- -0.984 -0.485 0.707 RESID 840 (K): 1.178 -0.303 ----- 1.190 -1.303 -0.140 RESID 841 (N): 0.186 -0.371 ----- 0.683 -0.543 -0.102 RESID 842 (Y): -2.180 0.062 ----- -1.966 1.532 -0.663 RESID 843 (I): -2.263 0.617 ----- 0.303 0.995 -0.365 RESID 844 (T): 0.442 0.278 ----- 0.244 0.487 1.381 RESID 845 (M): 0.574 -0.160 ----- -0.084 0.828 -0.164 RESID 846 (D): -1.980 -0.110 ----- 0.316 0.365 -0.008 RESID 847 (E): 1.538 -0.242 ----- 0.956 -0.133 0.057 RESID 848 (L): 0.792 -0.348 ----- 0.585 1.239 -0.478 RESID 849 (R): -4.607 -0.150 ----- 0.343 0.087 0.415 RESID 850 (R): -0.256 0.060 ----- -0.171 1.415 -0.223 RESID 851 (E): -3.072 0.101 ----- -1.034 0.812 -0.121 RESID 852 (L): -0.214 0.060 ----- 0.173 0.793 0.288 RESID 854 (P): ----- -0.204 ----- 3.848 0.178 ----- RESID 855 (D): -3.093 0.086 ----- -0.619 -0.797 0.194 RESID 856 (Q): 3.099 0.330 ----- -0.120 1.535 -0.931 RESID 857 (A): 0.940 -0.131 ----- 0.505 -0.327 0.695 RESID 858 (E): -5.551 -0.029 ----- -0.668 -0.911 0.440 RESID 859 (Y): 1.978 -0.156 ----- 0.216 0.703 -0.808 RESID 860 (C): -2.156 0.129 ----- 0.871 -0.323 0.249 RESID 861 (I): -0.832 -0.203 ----- -0.052 0.979 0.019 RESID 862 (A): -2.941 0.111 ----- -0.550 0.789 -0.811 RESID 863 (R): 0.817 0.131 ----- 0.916 -0.176 -0.216 RESID 864 (M): -2.162 0.496 ----- -1.706 3.751 -0.820 RESID 865 (A): -2.054 -0.871 ----- -0.834 0.202 0.027 RESID 866 (P): ----- -0.002 ----- 0.297 -0.436 ----- RESID 867 (Y): 0.234 -0.544 ----- -1.029 1.975 0.003 RESID 869 (G): -3.916 ----- ----- 1.812 ----- -0.801 RESID 870 (P): ----- 0.039 ----- 0.371 -0.356 ----- RESID 871 (D): -3.729 -0.287 ----- 0.603 -1.641 1.286 RESID 872 (S): -2.874 -0.923 ----- 0.600 -0.951 -0.122 RESID 873 (V): -1.760 0.152 ----- 0.144 -0.353 -1.341 RESID 874 (P): ----- -0.065 ----- -0.247 0.075 ----- RESID 875 (G): 4.671 ----- ----- 2.025 ----- 0.822 RESID 876 (A): -3.800 -1.151 ----- 2.380 -0.441 0.075 RESID 877 (L): 3.105 -0.268 ----- 0.338 -1.841 0.194 RESID 878 (D): -3.339 -0.087 ----- -0.929 -1.352 0.350 RESID 879 (Y): 2.901 0.334 ----- -0.375 -0.762 -0.706 RESID 880 (M): 1.734 0.880 ----- -1.536 0.241 0.237 RESID 881 (S): 0.876 -0.001 ----- -0.036 0.896 -0.028 RESID 882 (F): -2.267 0.002 ----- -1.012 1.343 -0.734 RESID 883 (S): 5.689 0.386 ----- -3.495 1.778 -1.204 RESID 884 (T): 0.776 -0.395 ----- 1.493 -1.525 0.375 RESID 885 (A): 1.029 -0.333 ----- 0.050 -1.487 0.514 RESID 886 (L): 0.997 -1.591 ----- 1.365 -2.971 -0.092 RESID 887 (Y): 3.496 -0.552 ----- 1.103 -0.582 0.125 RESID 888 (G): 3.693 ----- ----- 1.381 ----- -0.016 RESID 889 (E): -0.287 0.042 ----- 0.662 0.688 0.214 RESID 890 (S): -5.658 0.078 ----- -1.017 0.789 -0.413 RESID 891 (D): 1.883 -0.206 ----- 0.320 0.016 0.277 DATA CS_STAT_INFO N RMS: 2.521 ppm Count: 140 Average Difference: -0.219 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 157 Average Difference: 0.048 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 147 Average Difference: -0.084 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 137 Average Difference: 0.060 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 140 Average Difference: -0.142 +/- 0.575 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 125.949 -3.864 RESID 743 (I): HA 4.356 4.356 4.217 0.139 RESID 743 (I): CA 60.624 60.624 61.622 -0.998 RESID 743 (I): CB 39.023 39.023 38.910 0.113 RESID 743 (I): H 8.122 8.122 8.381 -0.259 RESID 744 (S): N 123.378 123.378 121.602 1.776 RESID 744 (S): HA 4.472 4.472 4.600 -0.128 RESID 744 (S): CA 57.581 57.581 57.467 0.114 RESID 744 (S): CB 65.276 65.276 64.529 0.747 RESID 744 (S): H 8.844 8.844 8.383 0.461 RESID 745 (Q): N 121.612 121.612 121.458 0.154 RESID 745 (Q): HA 3.978 3.978 4.057 -0.079 RESID 745 (Q): CA 58.887 58.887 59.249 -0.362 RESID 745 (Q): CB 28.526 28.526 28.584 -0.059 RESID 745 (Q): H 9.035 9.035 8.929 0.106 RESID 746 (E): N 118.618 118.618 117.471 1.147 RESID 746 (E): HA 4.034 4.034 4.143 -0.109 RESID 746 (E): CA 60.297 60.297 58.897 1.400 RESID 746 (E): CB 28.944 28.944 28.753 0.191 RESID 746 (E): H 8.718 8.718 8.768 -0.050 RESID 747 (Q): N 120.436 120.436 119.942 0.494 RESID 747 (Q): HA 3.824 3.824 4.309 -0.485 RESID 747 (Q): CA 58.504 58.504 58.806 -0.302 RESID 747 (Q): CB 28.955 28.955 29.207 -0.252 RESID 747 (Q): H 7.821 7.821 7.330 0.491 RESID 748 (M): N 119.174 119.174 117.690 1.484 RESID 748 (M): HA 4.228 4.228 4.509 -0.281 RESID 748 (M): CA 58.305 58.305 59.306 -1.001 RESID 748 (M): CB 30.922 30.922 32.201 -1.279 RESID 748 (M): H 8.477 8.477 8.212 0.265 RESID 749 (N): N 117.610 117.610 119.453 -1.843 RESID 749 (N): HA 4.505 4.505 4.433 0.072 RESID 749 (N): CA 55.962 55.962 56.795 -0.833 RESID 749 (N): CB 37.905 37.905 38.389 -0.484 RESID 749 (N): H 8.302 8.302 7.961 0.341 RESID 750 (E): N 122.737 122.737 120.225 2.512 RESID 750 (E): HA 4.246 4.246 4.084 0.162 RESID 750 (E): CA 59.525 59.525 58.695 0.830 RESID 750 (E): CB 29.409 29.409 29.076 0.333 RESID 750 (E): H 7.789 7.789 7.804 -0.015 RESID 751 (F): N 120.358 120.358 121.707 -1.349 RESID 751 (F): HA 4.978 4.978 4.359 0.619 RESID 751 (F): CA 58.643 58.643 62.398 -3.755 RESID 751 (F): CB 37.478 37.478 38.872 -1.394 RESID 751 (F): H 8.772 8.772 8.488 0.284 RESID 752 (R): N 120.173 120.173 119.370 0.803 RESID 752 (R): HA 4.147 4.147 4.315 -0.168 RESID 752 (R): CA 56.801 56.801 59.880 -3.079 RESID 752 (R): CB 30.362 30.362 30.089 0.273 RESID 752 (R): H 8.990 8.990 8.650 0.340 RESID 753 (A): N 120.965 120.965 122.029 -1.064 RESID 753 (A): HA 4.255 4.255 4.200 0.055 RESID 753 (A): CA 55.425 55.425 55.141 0.284 RESID 753 (A): CB 18.012 18.012 18.197 -0.185 RESID 753 (A): H 8.136 8.136 8.379 -0.243 RESID 754 (S): N 115.350 115.350 116.151 -0.801 RESID 754 (S): HA 4.451 4.451 4.372 0.079 RESID 754 (S): CA 63.045 63.045 62.739 0.306 RESID 754 (S): CB 63.111 63.111 63.378 -0.267 RESID 754 (S): H 8.366 8.366 8.430 -0.064 RESID 755 (F): N 121.902 121.902 122.602 -0.700 RESID 755 (F): HA 3.986 3.986 4.307 -0.321 RESID 755 (F): CA 62.353 62.353 60.306 2.047 RESID 755 (F): CB 40.165 40.165 39.187 0.978 RESID 755 (F): H 8.498 8.498 8.334 0.164 RESID 756 (N): N 114.071 114.071 117.875 -3.804 RESID 756 (N): HA 4.530 4.530 3.759 0.771 RESID 756 (N): CA 55.804 55.804 55.444 0.360 RESID 756 (N): CB 37.933 37.933 38.466 -0.533 RESID 756 (N): H 8.722 8.722 8.103 0.619 RESID 757 (H): N 119.524 119.524 119.089 0.435 RESID 757 (H): HA 4.122 4.122 4.307 -0.185 RESID 757 (H): CA 59.470 59.470 58.548 0.922 RESID 757 (H): CB 30.047 30.047 30.225 -0.178 RESID 757 (H): H 8.027 8.027 8.104 -0.077 RESID 758 (F): N 113.439 113.439 115.911 -2.472 RESID 758 (F): HA 4.107 4.107 4.366 -0.259 RESID 758 (F): CA 60.068 60.068 59.806 0.262 RESID 758 (F): CB 39.988 39.988 39.761 0.227 RESID 758 (F): H 7.322 7.322 7.961 -0.639 RESID 759 (D): N 121.632 121.632 119.729 1.903 RESID 759 (D): HA 4.616 4.616 4.784 -0.168 RESID 759 (D): CA 52.608 52.608 52.560 0.048 RESID 759 (D): CB 38.681 38.681 38.961 -0.279 RESID 759 (D): H 7.439 7.439 8.531 -1.092 RESID 760 (R): N 123.429 123.429 121.953 1.476 RESID 760 (R): HA 3.825 3.825 4.251 -0.426 RESID 760 (R): CA 58.631 58.631 57.547 1.084 RESID 760 (R): CB 30.073 30.073 30.192 -0.119 RESID 760 (R): H 7.797 7.797 7.892 -0.095 RESID 761 (D): N 115.027 115.027 118.463 -3.436 RESID 761 (D): HA 4.481 4.481 4.455 0.026 RESID 761 (D): CA 52.478 52.478 53.204 -0.726 RESID 761 (D): CB 39.500 39.500 40.631 -1.131 RESID 761 (D): H 8.470 8.470 7.787 0.683 RESID 762 (H): N 117.442 117.442 113.940 3.502 RESID 762 (H): HA 4.237 4.237 4.403 -0.166 RESID 762 (H): CA 56.493 56.493 55.913 0.581 RESID 762 (H): CB 26.581 26.581 27.274 -0.693 RESID 762 (H): H 7.716 7.716 7.693 0.023 RESID 763 (S): N 117.624 117.624 116.434 1.190 RESID 763 (S): HA 4.441 4.441 4.295 0.146 RESID 763 (S): CA 59.706 59.706 59.249 0.457 RESID 763 (S): CB 65.228 65.228 64.446 0.782 RESID 763 (S): H 9.708 9.708 8.355 1.353 RESID 764 (G): N 117.320 117.320 110.490 6.830 RESID 764 (G): CA 45.759 45.759 45.624 0.135 RESID 764 (G): H 11.185 11.185 9.391 1.794 RESID 765 (T): N 110.392 110.392 111.587 -1.195 RESID 765 (T): HA 5.197 5.197 5.233 -0.036 RESID 765 (T): CA 59.125 59.125 60.760 -1.635 RESID 765 (T): CB 73.022 73.022 72.018 1.004 RESID 765 (T): H 7.972 7.972 7.657 0.315 RESID 766 (L): N 117.658 117.658 119.505 -1.847 RESID 766 (L): HA 4.824 4.824 4.766 0.058 RESID 766 (L): CA 52.752 52.752 53.010 -0.258 RESID 766 (L): CB 45.213 45.213 46.615 -1.402 RESID 766 (L): H 8.589 8.589 8.478 0.111 RESID 767 (G): N 108.644 108.644 107.242 1.402 RESID 767 (G): CA 43.936 43.936 43.659 0.277 RESID 767 (G): H 8.601 8.601 8.551 0.050 RESID 768 (P): HA 4.281 4.281 4.388 -0.107 RESID 768 (P): CA 66.873 66.873 65.429 1.444 RESID 768 (P): CB 32.191 32.191 32.142 0.049 RESID 769 (E): N 115.170 115.170 117.689 -2.519 RESID 769 (E): HA 3.932 3.932 3.939 -0.007 RESID 769 (E): CA 59.773 59.773 59.772 0.001 RESID 769 (E): CB 28.828 28.828 29.099 -0.271 RESID 769 (E): H 8.649 8.649 8.780 -0.131 RESID 770 (E): N 121.294 121.294 119.923 1.371 RESID 770 (E): HA 4.113 4.113 4.225 -0.112 RESID 770 (E): CA 59.618 59.618 59.252 0.366 RESID 770 (E): CB 30.303 30.303 29.246 1.057 RESID 770 (E): H 7.846 7.846 8.589 -0.743 RESID 771 (F): N 119.292 119.292 118.847 0.445 RESID 771 (F): HA 4.242 4.242 4.072 0.170 RESID 771 (F): CA 59.104 59.104 60.029 -0.925 RESID 771 (F): CB 38.726 38.726 38.801 -0.075 RESID 771 (F): H 8.876 8.876 8.411 0.465 RESID 772 (K): N 120.139 120.139 120.225 -0.086 RESID 772 (K): HA 3.176 3.176 3.922 -0.746 RESID 772 (K): CA 60.485 60.485 59.508 0.977 RESID 772 (K): CB 31.684 31.684 32.273 -0.589 RESID 772 (K): H 8.404 8.404 7.686 0.719 RESID 773 (A): N 118.856 118.856 121.709 -2.853 RESID 773 (A): HA 3.792 3.792 4.133 -0.341 RESID 773 (A): CA 54.967 54.967 54.438 0.529 RESID 773 (A): CB 17.946 17.946 18.293 -0.347 RESID 773 (A): H 7.180 7.180 8.096 -0.916 RESID 774 (C): N 121.600 121.600 115.914 5.686 RESID 774 (C): HA 3.186 3.186 3.063 0.123 RESID 774 (C): CA 61.579 61.579 60.524 1.055 RESID 774 (C): CB 26.030 26.030 25.632 0.398 RESID 774 (C): H 7.731 7.731 7.560 0.171 RESID 775 (L): N 120.029 120.029 118.927 1.102 RESID 775 (L): HA 3.839 3.839 3.677 0.162 RESID 775 (L): CA 58.349 58.349 57.012 1.337 RESID 775 (L): CB 40.528 40.528 41.582 -1.054 RESID 775 (L): H 8.353 8.353 7.000 1.353 RESID 776 (I): N 121.900 121.900 119.818 2.082 RESID 776 (I): HA 4.229 4.229 4.033 0.196 RESID 776 (I): CA 65.523 65.523 64.696 0.827 RESID 776 (I): CB 38.261 38.261 37.540 0.721 RESID 776 (I): H 8.405 8.405 7.308 1.097 RESID 777 (S): N 119.490 119.490 114.604 4.886 RESID 777 (S): HA 4.435 4.435 4.331 0.104 RESID 777 (S): CA 61.843 61.843 61.049 0.794 RESID 777 (S): CB 62.953 62.953 63.195 -0.242 RESID 777 (S): H 8.144 8.144 7.493 0.651 RESID 778 (L): N 122.142 122.142 119.231 2.911 RESID 778 (L): HA 4.642 4.642 4.516 0.126 RESID 778 (L): CA 55.077 55.077 55.358 -0.281 RESID 778 (L): CB 42.620 42.620 43.078 -0.458 RESID 778 (L): H 7.644 7.644 7.749 -0.105 RESID 779 (G): N 106.613 106.613 105.893 0.720 RESID 779 (G): CA 45.150 45.150 44.570 0.580 RESID 779 (G): H 7.982 7.982 7.564 0.418 RESID 780 (Y): N 121.620 121.620 119.313 2.307 RESID 780 (Y): HA 4.165 4.165 4.548 -0.383 RESID 780 (Y): CA 59.373 59.373 57.099 2.274 RESID 780 (Y): CB 38.394 38.394 39.629 -1.234 RESID 780 (Y): H 8.174 8.174 7.779 0.395 RESID 781 (D): N 124.225 124.225 126.410 -2.185 RESID 781 (D): HA 4.689 4.689 4.737 -0.048 RESID 781 (D): CA 53.565 53.565 53.492 0.073 RESID 781 (D): CB 40.115 40.115 39.474 0.641 RESID 781 (D): H 8.650 8.650 8.895 -0.245 RESID 782 (I): N 123.492 123.492 121.468 2.024 RESID 782 (I): HA 4.249 4.249 4.283 -0.034 RESID 782 (I): CA 59.490 59.490 60.595 -1.105 RESID 782 (I): CB 38.425 38.425 37.772 0.653 RESID 782 (I): H 7.300 7.300 7.817 -0.517 RESID 783 (G): N 113.404 113.404 113.249 0.155 RESID 783 (G): CA 44.630 44.630 44.914 -0.284 RESID 783 (G): H 8.345 8.345 8.888 -0.543 RESID 784 (N): N 119.115 119.115 115.982 3.133 RESID 784 (N): HA 4.928 4.928 4.246 0.682 RESID 784 (N): CA 52.055 52.055 53.706 -1.651 RESID 784 (N): CB 37.467 37.467 37.761 -0.294 RESID 784 (N): H 8.476 8.476 8.498 -0.022 RESID 785 (D): N 119.675 119.675 119.660 0.015 RESID 785 (D): HA 4.820 4.820 4.718 0.102 RESID 785 (D): CA 52.365 52.365 53.024 -0.659 RESID 785 (D): CB 39.736 39.736 40.932 -1.196 RESID 785 (D): H 8.081 8.081 7.806 0.275 RESID 786 (P): HA 4.306 4.306 4.253 0.053 RESID 786 (P): CA 66.213 66.213 65.286 0.927 RESID 786 (P): CB 31.980 31.980 32.084 -0.104 RESID 787 (Q): N 118.154 118.154 118.759 -0.605 RESID 787 (Q): HA 4.178 4.178 4.299 -0.121 RESID 787 (Q): CA 59.433 59.433 58.222 1.211 RESID 787 (Q): CB 27.668 27.668 27.479 0.189 RESID 787 (Q): H 8.413 8.413 8.706 -0.293 RESID 788 (G): N 113.343 113.343 109.598 3.745 RESID 788 (G): CA 47.451 47.451 46.883 0.568 RESID 788 (G): H 8.644 8.644 8.386 0.258 RESID 789 (E): N 121.232 121.232 121.890 -0.658 RESID 789 (E): HA 4.161 4.161 4.110 0.051 RESID 789 (E): CA 59.433 59.433 59.685 -0.252 RESID 789 (E): CB 29.641 29.641 29.435 0.206 RESID 789 (E): H 8.539 8.539 8.683 -0.144 RESID 790 (A): N 122.805 122.805 120.549 2.256 RESID 790 (A): HA 4.273 4.273 4.138 0.135 RESID 790 (A): CA 54.948 54.948 55.208 -0.260 RESID 790 (A): CB 17.901 17.901 18.485 -0.584 RESID 790 (A): H 8.035 8.035 7.626 0.409 RESID 791 (E): N 122.504 122.504 116.892 5.612 RESID 791 (E): HA 4.749 4.749 4.237 0.512 RESID 791 (E): CA 58.467 58.467 57.389 1.078 RESID 791 (E): CB 28.579 28.579 29.808 -1.229 RESID 791 (E): H 8.309 8.309 7.673 0.636 RESID 792 (F): N 119.966 119.966 122.326 -2.360 RESID 792 (F): HA 4.198 4.198 4.327 -0.129 RESID 792 (F): CA 61.619 61.619 60.390 1.229 RESID 792 (F): CB 38.465 38.465 39.353 -0.888 RESID 792 (F): H 8.835 8.835 8.407 0.428 RESID 793 (A): N 119.978 119.978 122.125 -2.147 RESID 793 (A): HA 3.906 3.906 3.652 0.254 RESID 793 (A): CA 55.020 55.020 55.042 -0.022 RESID 793 (A): CB 17.636 17.636 18.156 -0.520 RESID 793 (A): H 8.147 8.147 8.455 -0.308 RESID 794 (R): N 121.286 121.286 117.175 4.111 RESID 794 (R): HA 3.937 3.937 4.029 -0.092 RESID 794 (R): CA 59.636 59.636 58.484 1.152 RESID 794 (R): CB 30.257 30.257 29.871 0.386 RESID 794 (R): H 7.953 7.953 7.767 0.186 RESID 795 (I): N 121.594 121.594 120.742 0.852 RESID 795 (I): HA 3.311 3.311 3.445 -0.134 RESID 795 (I): CA 66.176 66.176 64.780 1.396 RESID 795 (I): CB 38.334 38.334 37.888 0.446 RESID 795 (I): H 8.091 8.091 7.120 0.971 RESID 796 (M): N 118.593 118.593 116.933 1.660 RESID 796 (M): HA 4.266 4.266 4.031 0.235 RESID 796 (M): CA 56.204 56.204 58.943 -2.739 RESID 796 (M): CB 29.453 29.453 31.705 -2.252 RESID 796 (M): H 8.543 8.543 8.157 0.386 RESID 797 (S): N 114.792 114.792 114.597 0.195 RESID 797 (S): HA 4.131 4.131 4.274 -0.143 RESID 797 (S): CA 61.233 61.233 61.387 -0.154 RESID 797 (S): CB 63.017 63.017 63.113 -0.096 RESID 797 (S): H 7.740 7.740 7.603 0.137 RESID 798 (I): N 121.041 121.041 120.280 0.761 RESID 798 (I): HA 3.869 3.869 3.974 -0.105 RESID 798 (I): CA 63.939 63.939 63.812 0.127 RESID 798 (I): CB 38.891 38.891 38.971 -0.080 RESID 798 (I): H 7.352 7.352 7.624 -0.272 RESID 799 (V): N 110.418 110.418 111.634 -1.216 RESID 799 (V): HA 4.211 4.211 3.993 0.218 RESID 799 (V): CA 63.184 63.184 63.421 -0.237 RESID 799 (V): CB 32.410 32.410 32.525 -0.115 RESID 799 (V): H 7.806 7.806 7.846 -0.040 RESID 800 (D): N 119.703 119.703 118.545 1.158 RESID 800 (D): HA 5.257 5.257 4.999 0.258 RESID 800 (D): CA 51.735 51.735 51.782 -0.047 RESID 800 (D): CB 41.334 41.334 41.495 -0.161 RESID 800 (D): H 8.124 8.124 7.504 0.620 RESID 801 (P): HA 4.360 4.360 4.521 -0.161 RESID 801 (P): CA 65.035 65.035 63.838 1.197 RESID 801 (P): CB 31.897 31.897 32.575 -0.678 RESID 802 (N): N 115.156 115.156 116.968 -1.812 RESID 802 (N): HA 4.779 4.779 4.607 0.172 RESID 802 (N): CA 53.228 53.228 53.132 0.096 RESID 802 (N): CB 38.214 38.214 38.564 -0.350 RESID 802 (N): H 8.967 8.967 7.893 1.075 RESID 803 (R): N 117.568 117.568 115.704 1.864 RESID 803 (R): HA 3.849 3.849 4.141 -0.292 RESID 803 (R): CA 56.976 56.976 56.453 0.523 RESID 803 (R): CB 26.440 26.440 26.801 -0.361 RESID 803 (R): H 8.013 8.013 7.756 0.257 RESID 804 (L): N 122.899 122.899 119.993 2.906 RESID 804 (L): HA 4.212 4.212 4.234 -0.022 RESID 804 (L): CA 56.161 56.161 55.796 0.365 RESID 804 (L): CB 42.888 42.888 42.278 0.610 RESID 804 (L): H 10.338 10.338 8.860 1.478 RESID 805 (G): N 110.909 110.909 106.987 3.922 RESID 805 (G): CA 45.281 45.281 45.413 -0.132 RESID 805 (G): H 10.955 10.955 9.030 1.925 RESID 806 (V): N 111.683 111.683 112.869 -1.186 RESID 806 (V): HA 4.583 4.583 4.995 -0.412 RESID 806 (V): CA 59.415 59.415 59.224 0.191 RESID 806 (V): CB 36.303 36.303 35.286 1.017 RESID 806 (V): H 6.806 6.806 7.324 -0.518 RESID 807 (V): N 123.649 123.649 119.654 3.995 RESID 807 (V): HA 4.186 4.186 4.422 -0.236 RESID 807 (V): CA 61.680 61.680 60.564 1.116 RESID 807 (V): CB 32.903 32.903 35.346 -2.443 RESID 807 (V): H 9.156 9.156 8.736 0.420 RESID 808 (T): N 116.404 116.404 119.392 -2.988 RESID 808 (T): HA 4.782 4.782 4.779 0.003 RESID 808 (T): CA 62.526 62.526 58.958 3.568 RESID 808 (T): CB 69.707 69.707 70.557 -0.850 RESID 808 (T): H 7.948 7.948 8.275 -0.327 RESID 809 (F): N 121.514 121.514 124.254 -2.740 RESID 809 (F): HA 3.502 3.502 4.487 -0.985 RESID 809 (F): CA 61.778 61.778 62.526 -0.748 RESID 809 (F): CB 38.435 38.435 39.084 -0.649 RESID 809 (F): H 8.528 8.528 8.469 0.059 RESID 810 (Q): N 116.869 116.869 118.281 -1.412 RESID 810 (Q): HA 3.621 3.621 3.702 -0.081 RESID 810 (Q): CA 58.548 58.548 57.927 0.621 RESID 810 (Q): CB 28.397 28.397 28.023 0.374 RESID 810 (Q): H 8.638 8.638 8.104 0.534 RESID 811 (A): N 121.318 121.318 122.684 -1.366 RESID 811 (A): HA 4.148 4.148 3.995 0.153 RESID 811 (A): CA 55.089 55.089 54.565 0.524 RESID 811 (A): CB 19.240 19.240 18.655 0.585 RESID 811 (A): H 7.795 7.795 7.613 0.182 RESID 812 (F): N 119.498 119.498 116.562 2.936 RESID 812 (F): HA 4.177 4.177 3.879 0.298 RESID 812 (F): CA 60.497 60.497 59.339 1.158 RESID 812 (F): CB 39.026 39.026 38.641 0.385 RESID 812 (F): H 8.093 8.093 7.599 0.494 RESID 813 (I): N 119.554 119.554 117.625 1.929 RESID 813 (I): HA 3.145 3.145 2.618 0.527 RESID 813 (I): CA 62.176 62.176 62.626 -0.450 RESID 813 (I): CB 35.790 35.790 35.584 0.206 RESID 813 (I): H 8.316 8.316 6.484 1.832 RESID 814 (D): N 123.772 123.772 120.496 3.276 RESID 814 (D): HA 4.240 4.240 4.191 0.048 RESID 814 (D): CA 57.903 57.903 57.174 0.729 RESID 814 (D): CB 40.242 40.242 40.704 -0.462 RESID 814 (D): H 8.434 8.434 7.327 1.107 RESID 815 (F): N 121.079 121.079 115.072 6.007 RESID 815 (F): HA 4.173 4.173 4.432 -0.259 RESID 815 (F): CA 61.125 61.125 58.742 2.384 RESID 815 (F): CB 39.292 39.292 38.054 1.238 RESID 815 (F): H 7.904 7.904 6.984 0.920 RESID 816 (M): N 117.231 117.231 121.330 -4.099 RESID 816 (M): HA 3.864 3.864 4.695 -0.831 RESID 816 (M): CA 55.934 55.934 56.820 -0.886 RESID 816 (M): CB 30.451 30.451 31.228 -0.777 RESID 816 (M): H 8.270 8.270 7.253 1.017 RESID 817 (S): N 114.308 114.308 115.767 -1.459 RESID 817 (S): HA 4.209 4.209 4.226 -0.017 RESID 817 (S): CA 60.410 60.410 60.405 0.005 RESID 817 (S): CB 63.328 63.328 62.822 0.506 RESID 817 (S): H 8.100 8.100 7.804 0.296 RESID 818 (R): N 121.459 121.459 118.858 2.601 RESID 818 (R): HA 4.164 4.164 4.311 -0.147 RESID 818 (R): CA 57.468 57.468 57.487 -0.019 RESID 818 (R): CB 30.385 30.385 29.949 0.436 RESID 818 (R): H 7.329 7.329 7.871 -0.542 RESID 819 (E): N 119.944 119.944 120.365 -0.421 RESID 819 (E): HA 4.164 4.164 4.317 -0.153 RESID 819 (E): CA 57.468 57.468 58.753 -1.285 RESID 819 (E): CB 30.526 30.526 30.096 0.430 RESID 819 (E): H 8.059 8.059 7.987 0.072 RESID 820 (T): N 112.658 112.658 115.145 -2.487 RESID 820 (T): HA 4.309 4.309 4.484 -0.175 RESID 820 (T): CA 62.191 62.191 61.425 0.766 RESID 820 (T): CB 69.877 69.877 68.665 1.212 RESID 820 (T): H 7.789 7.789 8.218 -0.429 RESID 821 (A): N 126.145 126.145 124.936 1.209 RESID 821 (A): HA 4.332 4.332 4.256 0.076 RESID 821 (A): CA 52.816 52.816 53.286 -0.470 RESID 821 (A): CB 19.459 19.459 19.664 -0.205 RESID 821 (A): H 8.003 8.003 7.317 0.686 RESID 822 (D): N 120.003 120.003 121.212 -1.209 RESID 822 (D): HA 4.642 4.642 4.868 -0.226 RESID 822 (D): CA 54.439 54.439 53.276 1.163 RESID 822 (D): CB 40.866 40.866 43.645 -2.779 RESID 822 (D): H 8.330 8.330 8.301 0.029 RESID 823 (T): N 114.181 114.181 113.225 0.956 RESID 823 (T): HA 4.304 4.304 4.602 -0.298 RESID 823 (T): CA 62.284 62.284 60.550 1.734 RESID 823 (T): CB 69.738 69.738 70.690 -0.952 RESID 823 (T): H 8.093 8.093 8.142 -0.049 RESID 824 (D): N 123.285 123.285 120.481 2.804 RESID 824 (D): HA 4.651 4.651 4.793 -0.142 RESID 824 (D): CA 54.595 54.595 54.506 0.089 RESID 824 (D): CB 41.145 41.145 41.697 -0.552 RESID 824 (D): H 8.426 8.426 8.380 0.046 RESID 825 (T): N 114.970 114.970 111.861 3.109 RESID 825 (T): HA 4.313 4.313 4.699 -0.386 RESID 825 (T): CA 62.329 62.329 60.435 1.894 RESID 825 (T): CB 69.541 69.541 71.552 -2.011 RESID 825 (T): H 8.157 8.157 8.921 -0.764 RESID 826 (A): N 124.991 124.991 126.349 -1.358 RESID 826 (A): HA 4.201 4.201 4.155 0.046 RESID 826 (A): CA 54.473 54.473 54.436 0.037 RESID 826 (A): CB 18.696 18.696 18.212 0.484 RESID 826 (A): H 8.374 8.374 8.930 -0.556 RESID 827 (D): N 117.795 117.795 118.355 -0.560 RESID 827 (D): HA 4.462 4.462 4.369 0.093 RESID 827 (D): CA 56.151 56.151 56.953 -0.802 RESID 827 (D): CB 40.929 40.929 40.815 0.114 RESID 827 (D): H 8.255 8.255 8.760 -0.505 RESID 828 (Q): N 120.646 120.646 118.205 2.441 RESID 828 (Q): HA 4.121 4.121 4.011 0.110 RESID 828 (Q): CA 57.950 57.950 58.678 -0.728 RESID 828 (Q): CB 28.586 28.586 28.758 -0.172 RESID 828 (Q): H 8.086 8.086 7.742 0.344 RESID 829 (V): N 120.933 120.933 119.180 1.753 RESID 829 (V): HA 3.551 3.551 3.749 -0.198 RESID 829 (V): CA 65.321 65.321 63.706 1.615 RESID 829 (V): CB 31.750 31.750 31.986 -0.236 RESID 829 (V): H 8.048 8.048 7.349 0.699 RESID 830 (M): N 119.386 119.386 120.493 -1.107 RESID 830 (M): HA 4.030 4.030 4.329 -0.299 RESID 830 (M): CA 58.013 58.013 59.081 -1.068 RESID 830 (M): CB 32.110 32.110 32.609 -0.499 RESID 830 (M): H 8.088 8.088 8.415 -0.327 RESID 831 (A): N 121.027 121.027 120.649 0.378 RESID 831 (A): HA 4.075 4.075 3.981 0.094 RESID 831 (A): CA 54.619 54.619 55.270 -0.651 RESID 831 (A): CB 18.126 18.126 18.027 0.098 RESID 831 (A): H 7.829 7.829 8.357 -0.528 RESID 832 (S): N 114.314 114.314 114.689 -0.375 RESID 832 (S): HA 4.181 4.181 4.164 0.017 RESID 832 (S): CA 61.039 61.039 61.461 -0.422 RESID 832 (S): CB 62.671 62.671 62.894 -0.223 RESID 832 (S): H 7.711 7.711 7.285 0.426 RESID 833 (F): N 121.898 121.898 120.722 1.176 RESID 833 (F): HA 4.230 4.230 4.096 0.134 RESID 833 (F): CA 58.434 58.434 59.333 -0.899 RESID 833 (F): CB 38.249 38.249 37.851 0.398 RESID 833 (F): H 7.717 7.717 7.268 0.449 RESID 834 (K): N 118.752 118.752 119.597 -0.845 RESID 834 (K): HA 3.622 3.622 4.142 -0.520 RESID 834 (K): CA 59.425 59.425 58.836 0.589 RESID 834 (K): CB 32.184 32.184 32.210 -0.026 RESID 834 (K): H 7.844 7.844 8.244 -0.400 RESID 835 (I): N 118.528 118.528 117.958 0.570 RESID 835 (I): HA 3.770 3.770 3.825 -0.055 RESID 835 (I): CA 63.719 63.719 64.141 -0.422 RESID 835 (I): CB 37.906 37.906 38.306 -0.400 RESID 835 (I): H 7.311 7.311 7.329 -0.018 RESID 836 (L): N 121.176 121.176 117.108 4.068 RESID 836 (L): HA 3.990 3.990 4.309 -0.319 RESID 836 (L): CA 57.166 57.166 56.780 0.386 RESID 836 (L): CB 42.496 42.496 41.794 0.702 RESID 836 (L): H 7.617 7.617 7.211 0.406 RESID 837 (A): N 119.189 119.189 120.886 -1.697 RESID 837 (A): HA 3.924 3.924 4.426 -0.502 RESID 837 (A): CA 53.417 53.417 51.381 2.036 RESID 837 (A): CB 19.392 19.392 18.616 0.776 RESID 837 (A): H 8.092 8.092 8.377 -0.285 RESID 838 (G): N 106.965 106.965 108.029 -1.064 RESID 838 (G): CA 47.029 47.029 46.911 0.117 RESID 838 (G): H 7.667 7.667 8.288 -0.621 RESID 839 (D): N 122.392 122.392 119.471 2.921 RESID 839 (D): HA 4.517 4.517 4.592 -0.075 RESID 839 (D): CA 54.581 54.581 55.084 -0.503 RESID 839 (D): CB 40.584 40.584 41.211 -0.627 RESID 839 (D): H 8.703 8.703 8.413 0.290 RESID 840 (K): N 117.603 117.603 116.888 0.715 RESID 840 (K): HA 4.332 4.332 4.701 -0.369 RESID 840 (K): CA 55.967 55.967 54.548 1.419 RESID 840 (K): CB 33.751 33.751 35.111 -1.360 RESID 840 (K): H 7.592 7.592 7.604 -0.012 RESID 841 (N): N 116.654 116.654 117.105 -0.451 RESID 841 (N): HA 4.642 4.642 4.895 -0.253 RESID 841 (N): CA 53.696 53.696 53.158 0.538 RESID 841 (N): CB 39.256 39.256 39.044 0.212 RESID 841 (N): H 8.689 8.689 9.023 -0.334 RESID 842 (Y): N 112.231 112.231 113.514 -1.283 RESID 842 (Y): HA 5.013 5.013 4.919 0.094 RESID 842 (Y): CA 55.133 55.133 56.977 -1.844 RESID 842 (Y): CB 40.628 40.628 39.469 1.159 RESID 842 (Y): H 6.638 6.638 7.287 -0.649 RESID 843 (I): N 115.455 115.455 119.249 -3.794 RESID 843 (I): HA 4.800 4.800 4.506 0.294 RESID 843 (I): CA 59.462 59.462 58.566 0.896 RESID 843 (I): CB 43.469 43.469 42.704 0.765 RESID 843 (I): H 8.626 8.626 9.081 -0.455 RESID 844 (T): N 117.140 117.140 116.601 0.539 RESID 844 (T): HA 5.393 5.393 5.245 0.148 RESID 844 (T): CA 60.380 60.380 59.788 0.592 RESID 844 (T): CB 71.475 71.475 71.249 0.226 RESID 844 (T): H 9.329 9.329 8.930 0.399 RESID 845 (M): N 119.879 119.879 119.750 0.129 RESID 845 (M): HA 3.852 3.852 4.002 -0.150 RESID 845 (M): CA 60.389 60.389 60.468 -0.079 RESID 845 (M): CB 33.110 33.110 32.251 0.859 RESID 845 (M): H 8.555 8.555 8.603 -0.048 RESID 846 (D): N 116.360 116.360 118.571 -2.211 RESID 846 (D): HA 4.310 4.310 4.415 -0.105 RESID 846 (D): CA 57.489 57.489 56.990 0.499 RESID 846 (D): CB 40.672 40.672 40.698 -0.026 RESID 846 (D): H 8.375 8.375 8.433 -0.058 RESID 847 (E): N 120.575 120.575 120.001 0.574 RESID 847 (E): HA 3.886 3.886 4.000 -0.114 RESID 847 (E): CA 59.754 59.754 59.370 0.384 RESID 847 (E): CB 29.757 29.757 29.793 -0.036 RESID 847 (E): H 7.852 7.852 7.461 0.391 RESID 848 (L): N 118.753 118.753 117.747 1.006 RESID 848 (L): HA 3.860 3.860 4.191 -0.331 RESID 848 (L): CA 58.683 58.683 58.173 0.510 RESID 848 (L): CB 42.524 42.524 41.365 1.159 RESID 848 (L): H 7.834 7.834 7.950 -0.116 RESID 849 (R): N 113.976 113.976 119.109 -5.133 RESID 849 (R): HA 3.960 3.960 4.042 -0.082 RESID 849 (R): CA 58.596 58.596 58.938 -0.342 RESID 849 (R): CB 30.145 30.145 30.214 -0.069 RESID 849 (R): H 8.055 8.055 7.772 0.283 RESID 850 (R): N 118.184 118.184 117.734 0.450 RESID 850 (R): HA 4.231 4.231 4.233 -0.002 RESID 850 (R): CA 58.379 58.379 58.170 0.208 RESID 850 (R): CB 31.113 31.113 29.522 1.591 RESID 850 (R): H 7.739 7.739 7.594 0.145 RESID 851 (E): N 115.550 115.550 118.759 -3.209 RESID 851 (E): HA 4.380 4.380 4.266 0.114 RESID 851 (E): CA 56.994 56.994 58.096 -1.101 RESID 851 (E): CB 31.685 31.685 30.616 1.069 RESID 851 (E): H 7.591 7.591 7.606 -0.015 RESID 852 (L): N 119.170 119.170 120.030 -0.860 RESID 852 (L): HA 4.926 4.926 4.838 0.088 RESID 852 (L): CA 52.291 52.291 52.309 -0.018 RESID 852 (L): CB 42.638 42.638 41.758 0.880 RESID 852 (L): H 7.891 7.891 7.608 0.283 RESID 854 (P): HA 4.305 4.305 4.552 -0.247 RESID 854 (P): CA 66.402 66.402 62.344 4.058 RESID 854 (P): CB 32.324 32.324 32.263 0.061 RESID 855 (D): N 114.853 114.853 118.647 -3.794 RESID 855 (D): HA 4.379 4.379 4.291 0.088 RESID 855 (D): CA 57.058 57.058 57.291 -0.233 RESID 855 (D): CB 39.239 39.239 40.157 -0.918 RESID 855 (D): H 8.796 8.796 8.611 0.185 RESID 856 (Q): N 121.513 121.513 118.685 2.828 RESID 856 (Q): HA 4.240 4.240 3.942 0.298 RESID 856 (Q): CA 58.384 58.384 58.425 -0.041 RESID 856 (Q): CB 29.343 29.343 27.864 1.478 RESID 856 (Q): H 7.471 7.471 8.352 -0.881 RESID 857 (A): N 122.821 122.821 121.844 0.977 RESID 857 (A): HA 3.830 3.830 4.015 -0.185 RESID 857 (A): CA 56.405 56.405 55.962 0.443 RESID 857 (A): CB 17.984 17.984 18.268 -0.284 RESID 857 (A): H 8.889 8.889 8.157 0.732 RESID 858 (E): N 114.091 114.091 119.147 -5.056 RESID 858 (E): HA 4.056 4.056 4.052 0.004 RESID 858 (E): CA 58.781 58.781 59.639 -0.858 RESID 858 (E): CB 28.667 28.667 29.616 -0.949 RESID 858 (E): H 8.143 8.143 7.826 0.317 RESID 859 (Y): N 120.670 120.670 118.930 1.740 RESID 859 (Y): HA 4.127 4.127 4.295 -0.168 RESID 859 (Y): CA 61.148 61.148 61.004 0.144 RESID 859 (Y): CB 38.738 38.738 37.870 0.868 RESID 859 (Y): H 7.708 7.708 8.748 -1.040 RESID 860 (C): N 115.848 115.848 119.280 -3.432 RESID 860 (C): HA 4.188 4.188 4.075 0.113 RESID 860 (C): CA 64.438 64.438 64.143 0.295 RESID 860 (C): CB 27.465 27.465 27.445 0.020 RESID 860 (C): H 8.119 8.119 7.966 0.153 RESID 861 (I): N 120.124 120.124 121.092 -0.968 RESID 861 (I): HA 3.364 3.364 3.570 -0.205 RESID 861 (I): CA 65.732 65.732 65.817 -0.085 RESID 861 (I): CB 38.722 38.722 37.782 0.940 RESID 861 (I): H 8.451 8.451 8.325 0.126 RESID 862 (A): N 116.691 116.691 119.519 -2.828 RESID 862 (A): HA 4.250 4.250 4.179 0.071 RESID 862 (A): CA 53.428 53.428 53.992 -0.564 RESID 862 (A): CB 19.075 19.075 18.296 0.779 RESID 862 (A): H 7.304 7.304 8.284 -0.980 RESID 863 (R): N 117.259 117.259 115.860 1.399 RESID 863 (R): HA 4.292 4.292 4.042 0.250 RESID 863 (R): CA 56.439 56.439 55.347 1.092 RESID 863 (R): CB 31.458 31.458 31.989 -0.531 RESID 863 (R): H 7.357 7.357 7.613 -0.256 RESID 864 (M): N 117.570 117.570 120.484 -2.914 RESID 864 (M): HA 4.598 4.598 4.152 0.446 RESID 864 (M): CA 55.180 55.180 56.881 -1.701 RESID 864 (M): CB 37.428 37.428 33.680 3.748 RESID 864 (M): H 7.147 7.147 7.990 -0.843 RESID 865 (A): N 124.616 124.616 127.052 -2.436 RESID 865 (A): HA 3.933 3.933 4.843 -0.910 RESID 865 (A): CA 49.280 49.280 49.937 -0.657 RESID 865 (A): CB 18.649 18.649 18.471 0.177 RESID 865 (A): H 8.548 8.548 8.576 -0.028 RESID 866 (P): HA 4.519 4.519 4.502 0.017 RESID 866 (P): CA 62.821 62.821 62.465 0.356 RESID 866 (P): CB 31.991 31.991 32.430 -0.439 RESID 867 (Y): N 122.454 122.454 123.912 -1.458 RESID 867 (Y): HA 4.155 4.155 4.624 -0.469 RESID 867 (Y): CA 56.951 56.951 57.577 -0.626 RESID 867 (Y): CB 43.347 43.347 40.549 2.798 RESID 867 (Y): H 8.127 8.127 8.167 -0.040 RESID 869 (G): N 105.881 105.881 111.992 -6.111 RESID 869 (G): CA 45.090 45.090 44.520 0.570 RESID 869 (G): H 5.440 5.440 7.571 -2.131 RESID 870 (P): HA 4.361 4.361 4.421 -0.060 RESID 870 (P): CA 64.841 64.841 64.352 0.490 RESID 870 (P): CB 31.630 31.630 32.134 -0.504 RESID 871 (D): N 116.217 116.217 119.172 -2.955 RESID 871 (D): HA 4.636 4.636 4.887 -0.251 RESID 871 (D): CA 52.950 52.950 53.838 -0.888 RESID 871 (D): CB 39.150 39.150 40.990 -1.840 RESID 871 (D): H 9.263 9.263 8.216 1.047 RESID 872 (S): N 112.352 112.352 115.370 -3.018 RESID 872 (S): HA 3.530 3.530 4.283 -0.753 RESID 872 (S): CA 59.184 59.184 59.192 -0.008 RESID 872 (S): CB 63.286 63.286 64.191 -0.905 RESID 872 (S): H 7.487 7.487 7.649 -0.162 RESID 873 (V): N 113.588 113.588 113.755 -0.167 RESID 873 (V): HA 4.753 4.753 4.643 0.110 RESID 873 (V): CA 58.068 58.068 58.210 -0.142 RESID 873 (V): CB 32.917 32.917 33.575 -0.658 RESID 873 (V): H 6.411 6.411 7.701 -1.290 RESID 874 (P): HA 4.330 4.330 4.373 -0.043 RESID 874 (P): CA 64.310 64.310 64.707 -0.397 RESID 874 (P): CB 31.623 31.623 31.780 -0.157 RESID 875 (G): N 112.109 112.109 105.351 6.758 RESID 875 (G): CA 45.492 45.492 44.192 1.300 RESID 875 (G): H 8.798 8.798 8.199 0.599 RESID 876 (A): N 120.267 120.267 124.143 -3.876 RESID 876 (A): HA 4.137 4.137 5.287 -1.150 RESID 876 (A): CA 53.263 53.263 50.875 2.388 RESID 876 (A): CB 20.554 20.554 20.872 -0.318 RESID 876 (A): H 7.762 7.762 7.786 -0.024 RESID 877 (L): N 125.696 125.696 123.172 2.524 RESID 877 (L): HA 4.804 4.804 5.065 -0.261 RESID 877 (L): CA 54.292 54.292 53.893 0.399 RESID 877 (L): CB 44.841 44.841 46.598 -1.757 RESID 877 (L): H 9.598 9.598 9.425 0.173 RESID 878 (D): N 119.836 119.836 122.961 -3.125 RESID 878 (D): HA 4.919 4.919 5.025 -0.106 RESID 878 (D): CA 52.130 52.130 53.109 -0.979 RESID 878 (D): CB 40.798 40.798 42.162 -1.364 RESID 878 (D): H 9.028 9.028 8.646 0.382 RESID 879 (Y): N 126.600 126.600 124.503 2.097 RESID 879 (Y): HA 4.618 4.618 4.328 0.290 RESID 879 (Y): CA 59.557 59.557 59.474 0.083 RESID 879 (Y): CB 37.524 37.524 38.262 -0.738 RESID 879 (Y): H 7.454 7.454 8.165 -0.711 RESID 880 (M): N 119.910 119.910 119.097 0.813 RESID 880 (M): HA 4.619 4.619 3.829 0.790 RESID 880 (M): CA 56.205 56.205 56.289 -0.084 RESID 880 (M): CB 32.338 32.338 30.956 1.382 RESID 880 (M): H 7.620 7.620 7.496 0.124 RESID 881 (S): N 114.353 114.353 113.386 0.967 RESID 881 (S): HA 4.501 4.501 4.463 0.038 RESID 881 (S): CA 58.957 58.957 59.698 -0.741 RESID 881 (S): CB 64.284 64.284 63.382 0.902 RESID 881 (S): H 7.721 7.721 8.041 -0.320 RESID 882 (F): N 122.746 122.746 124.703 -1.957 RESID 882 (F): HA 4.749 4.749 4.647 0.102 RESID 882 (F): CA 59.451 59.451 60.371 -0.920 RESID 882 (F): CB 40.296 40.296 38.894 1.402 RESID 882 (F): H 7.386 7.386 7.752 -0.366 RESID 883 (S): N 120.214 120.214 112.055 8.159 RESID 883 (S): HA 4.338 4.338 3.877 0.461 RESID 883 (S): CA 57.455 57.455 60.268 -2.813 RESID 883 (S): CB 64.684 64.684 63.003 1.681 RESID 883 (S): H 7.464 7.464 8.574 -1.110 RESID 884 (T): N 110.671 110.671 112.763 -2.092 RESID 884 (T): HA 4.008 4.008 4.392 -0.384 RESID 884 (T): CA 63.367 63.367 61.313 2.054 RESID 884 (T): CB 69.088 69.088 69.775 -0.687 RESID 884 (T): H 7.993 7.993 7.410 0.583 RESID 885 (A): N 125.453 125.453 124.382 1.071 RESID 885 (A): HA 4.270 4.270 4.718 -0.448 RESID 885 (A): CA 52.160 52.160 52.058 0.102 RESID 885 (A): CB 19.310 19.310 21.006 -1.696 RESID 885 (A): H 7.905 7.905 7.443 0.462 RESID 886 (L): N 120.791 120.791 119.903 0.888 RESID 886 (L): HA 4.047 4.047 5.736 -1.689 RESID 886 (L): CA 55.496 55.496 53.544 1.952 RESID 886 (L): CB 42.339 42.339 45.069 -2.730 RESID 886 (L): H 8.087 8.087 8.043 0.044 RESID 887 (Y): N 121.620 121.620 119.485 2.135 RESID 887 (Y): HA 4.403 4.403 4.878 -0.475 RESID 887 (Y): CA 58.794 58.794 57.022 1.772 RESID 887 (Y): CB 38.621 38.621 38.936 -0.315 RESID 887 (Y): H 8.272 8.272 8.233 0.039 RESID 888 (G): N 112.443 112.443 109.732 2.711 RESID 888 (G): CA 45.195 45.195 45.531 -0.336 RESID 888 (G): H 8.087 8.087 7.242 0.845 RESID 889 (E): N 120.272 120.272 118.908 1.364 RESID 889 (E): HA 4.295 4.295 4.172 0.123 RESID 889 (E): CA 56.593 56.593 57.609 -1.016 RESID 889 (E): CB 30.601 30.601 30.091 0.510 RESID 889 (E): H 7.991 7.991 8.462 -0.471 RESID 890 (S): N 116.330 116.330 114.985 1.345 RESID 890 (S): HA 4.452 4.452 4.487 -0.035 RESID 890 (S): CA 58.334 58.334 58.756 -0.422 RESID 890 (S): CB 64.174 64.174 63.872 0.302 RESID 890 (S): H 8.325 8.325 8.062 0.263 RESID 891 (D): N 122.987 122.987 121.382 1.605 RESID 891 (D): HA 4.652 4.652 4.550 0.102 RESID 891 (D): CA 54.534 54.534 54.884 -0.350 RESID 891 (D): CB 40.981 40.981 41.065 -0.084 RESID 891 (D): H 8.387 8.387 8.463 -0.076 N HA C CA CB H RESID 744 (S): 1.776 -0.128 ----- 0.114 0.747 0.461 RESID 745 (Q): 0.154 -0.079 ----- -0.362 -0.059 0.106 RESID 746 (E): 1.147 -0.109 ----- 1.400 0.191 -0.050 RESID 747 (Q): 0.494 -0.485 ----- -0.302 -0.252 0.491 RESID 748 (M): 1.484 -0.281 ----- -1.001 -1.279 0.265 RESID 749 (N): -1.843 0.072 ----- -0.833 -0.484 0.341 RESID 750 (E): 2.512 0.162 ----- 0.830 0.333 -0.015 RESID 751 (F): -1.349 0.619 ----- -3.755 -1.394 0.284 RESID 752 (R): 0.803 -0.168 ----- -3.079 0.273 0.340 RESID 753 (A): -1.064 0.055 ----- 0.284 -0.185 -0.243 RESID 754 (S): -0.801 0.079 ----- 0.306 -0.267 -0.064 RESID 755 (F): -0.700 -0.321 ----- 2.047 0.978 0.164 RESID 756 (N): -3.804 0.771 ----- 0.360 -0.533 0.619 RESID 757 (H): 0.435 -0.185 ----- 0.922 -0.178 -0.077 RESID 758 (F): -2.472 -0.259 ----- 0.262 0.227 -0.639 RESID 759 (D): 1.903 -0.168 ----- 0.048 -0.279 -1.092 RESID 760 (R): 1.476 -0.426 ----- 1.084 -0.119 -0.095 RESID 761 (D): -3.436 0.026 ----- -0.726 -1.131 0.683 RESID 762 (H): 3.502 -0.166 ----- 0.581 -0.693 0.023 RESID 763 (S): 1.190 0.146 ----- 0.457 0.782 1.353 RESID 764 (G): 6.830 ----- ----- 0.135 ----- 1.794 RESID 765 (T): -1.195 -0.036 ----- -1.635 1.004 0.315 RESID 766 (L): -1.847 0.058 ----- -0.258 -1.402 0.111 RESID 767 (G): 1.402 ----- ----- 0.277 ----- 0.050 RESID 768 (P): ----- -0.107 ----- 1.444 0.049 ----- RESID 769 (E): -2.519 -0.007 ----- 0.001 -0.271 -0.131 RESID 770 (E): 1.371 -0.112 ----- 0.366 1.057 -0.743 RESID 771 (F): 0.445 0.170 ----- -0.925 -0.075 0.465 RESID 772 (K): -0.086 -0.746 ----- 0.977 -0.589 0.719 RESID 773 (A): -2.853 -0.341 ----- 0.529 -0.347 -0.916 RESID 774 (C): 5.686 0.123 ----- 1.055 0.398 0.171 RESID 775 (L): 1.102 0.162 ----- 1.337 -1.054 1.353 RESID 776 (I): 2.082 0.196 ----- 0.827 0.721 1.097 RESID 777 (S): 4.886 0.104 ----- 0.794 -0.242 0.651 RESID 778 (L): 2.911 0.126 ----- -0.281 -0.458 -0.105 RESID 779 (G): 0.720 ----- ----- 0.580 ----- 0.418 RESID 780 (Y): 2.307 -0.383 ----- 2.274 -1.234 0.395 RESID 781 (D): -2.185 -0.048 ----- 0.073 0.641 -0.245 RESID 782 (I): 2.024 -0.034 ----- -1.105 0.653 -0.517 RESID 783 (G): 0.155 ----- ----- -0.284 ----- -0.543 RESID 784 (N): 3.133 0.682 ----- -1.651 -0.294 -0.022 RESID 785 (D): 0.015 0.102 ----- -0.659 -1.196 0.275 RESID 786 (P): ----- 0.053 ----- 0.927 -0.104 ----- RESID 787 (Q): -0.605 -0.121 ----- 1.211 0.189 -0.293 RESID 788 (G): 3.745 ----- ----- 0.568 ----- 0.258 RESID 789 (E): -0.658 0.051 ----- -0.252 0.206 -0.144 RESID 790 (A): 2.256 0.135 ----- -0.260 -0.584 0.409 RESID 791 (E): 5.612 0.512 ----- 1.078 -1.229 0.636 RESID 792 (F): -2.360 -0.129 ----- 1.229 -0.888 0.428 RESID 793 (A): -2.147 0.254 ----- -0.022 -0.520 -0.308 RESID 794 (R): 4.111 -0.092 ----- 1.152 0.386 0.186 RESID 795 (I): 0.852 -0.134 ----- 1.396 0.446 0.971 RESID 796 (M): 1.660 0.235 ----- -2.739 -2.252 0.386 RESID 797 (S): 0.195 -0.143 ----- -0.154 -0.096 0.137 RESID 798 (I): 0.761 -0.105 ----- 0.127 -0.080 -0.272 RESID 799 (V): -1.216 0.218 ----- -0.237 -0.115 -0.040 RESID 800 (D): 1.158 0.258 ----- -0.047 -0.161 0.620 RESID 801 (P): ----- -0.161 ----- 1.197 -0.678 ----- RESID 802 (N): -1.812 0.172 ----- 0.096 -0.350 1.075 RESID 803 (R): 1.864 -0.292 ----- 0.523 -0.361 0.257 RESID 804 (L): 2.906 -0.022 ----- 0.365 0.610 1.478 RESID 805 (G): 3.922 ----- ----- -0.132 ----- 1.925 RESID 806 (V): -1.186 -0.412 ----- 0.191 1.017 -0.518 RESID 807 (V): 3.995 -0.236 ----- 1.116 -2.443 0.420 RESID 808 (T): -2.988 0.003 ----- 3.568 -0.850 -0.327 RESID 809 (F): -2.740 -0.985 ----- -0.748 -0.649 0.059 RESID 810 (Q): -1.412 -0.081 ----- 0.621 0.374 0.534 RESID 811 (A): -1.366 0.153 ----- 0.524 0.585 0.182 RESID 812 (F): 2.936 0.298 ----- 1.158 0.385 0.494 RESID 813 (I): 1.929 0.527 ----- -0.450 0.206 1.832 RESID 814 (D): 3.276 0.048 ----- 0.729 -0.462 1.107 RESID 815 (F): 6.007 -0.259 ----- 2.384 1.238 0.920 RESID 816 (M): -4.099 -0.831 ----- -0.886 -0.777 1.017 RESID 817 (S): -1.459 -0.017 ----- 0.005 0.506 0.296 RESID 818 (R): 2.601 -0.147 ----- -0.019 0.436 -0.542 RESID 819 (E): -0.421 -0.153 ----- -1.285 0.430 0.072 RESID 820 (T): -2.487 -0.175 ----- 0.766 1.212 -0.429 RESID 821 (A): 1.209 0.076 ----- -0.470 -0.205 0.686 RESID 822 (D): -1.209 -0.226 ----- 1.163 -2.779 0.029 RESID 823 (T): 0.956 -0.298 ----- 1.734 -0.952 -0.049 RESID 824 (D): 2.804 -0.142 ----- 0.089 -0.552 0.046 RESID 825 (T): 3.109 -0.386 ----- 1.894 -2.011 -0.764 RESID 826 (A): -1.358 0.046 ----- 0.037 0.484 -0.556 RESID 827 (D): -0.560 0.093 ----- -0.802 0.114 -0.505 RESID 828 (Q): 2.441 0.110 ----- -0.728 -0.172 0.344 RESID 829 (V): 1.753 -0.198 ----- 1.615 -0.236 0.699 RESID 830 (M): -1.107 -0.299 ----- -1.068 -0.499 -0.327 RESID 831 (A): 0.378 0.094 ----- -0.651 0.098 -0.528 RESID 832 (S): -0.375 0.017 ----- -0.422 -0.223 0.426 RESID 833 (F): 1.176 0.134 ----- -0.899 0.398 0.449 RESID 834 (K): -0.845 -0.520 ----- 0.589 -0.026 -0.400 RESID 835 (I): 0.570 -0.055 ----- -0.422 -0.400 -0.018 RESID 836 (L): 4.068 -0.319 ----- 0.386 0.702 0.406 RESID 837 (A): -1.697 -0.502 ----- 2.036 0.776 -0.285 RESID 838 (G): -1.064 ----- ----- 0.117 ----- -0.621 RESID 839 (D): 2.921 -0.075 ----- -0.503 -0.627 0.290 RESID 840 (K): 0.715 -0.369 ----- 1.419 -1.360 -0.012 RESID 841 (N): -0.451 -0.253 ----- 0.538 0.212 -0.334 RESID 842 (Y): -1.283 0.094 ----- -1.844 1.159 -0.649 RESID 843 (I): -3.794 0.294 ----- 0.896 0.765 -0.455 RESID 844 (T): 0.539 0.148 ----- 0.592 0.226 0.399 RESID 845 (M): 0.129 -0.150 ----- -0.079 0.859 -0.048 RESID 846 (D): -2.211 -0.105 ----- 0.499 -0.026 -0.058 RESID 847 (E): 0.574 -0.114 ----- 0.384 -0.036 0.391 RESID 848 (L): 1.006 -0.331 ----- 0.510 1.159 -0.116 RESID 849 (R): -5.133 -0.082 ----- -0.342 -0.069 0.283 RESID 850 (R): 0.450 -0.002 ----- 0.208 1.591 0.145 RESID 851 (E): -3.209 0.114 ----- -1.101 1.069 -0.015 RESID 852 (L): -0.860 0.088 ----- -0.018 0.880 0.283 RESID 854 (P): ----- -0.247 ----- 4.058 0.061 ----- RESID 855 (D): -3.794 0.088 ----- -0.233 -0.918 0.185 RESID 856 (Q): 2.828 0.298 ----- -0.041 1.478 -0.881 RESID 857 (A): 0.977 -0.185 ----- 0.443 -0.284 0.732 RESID 858 (E): -5.056 0.004 ----- -0.858 -0.949 0.317 RESID 859 (Y): 1.740 -0.168 ----- 0.144 0.868 -1.040 RESID 860 (C): -3.432 0.113 ----- 0.295 0.020 0.153 RESID 861 (I): -0.968 -0.205 ----- -0.085 0.940 0.126 RESID 862 (A): -2.828 0.071 ----- -0.564 0.779 -0.980 RESID 863 (R): 1.399 0.250 ----- 1.092 -0.531 -0.256 RESID 864 (M): -2.914 0.446 ----- -1.701 3.748 -0.843 RESID 865 (A): -2.436 -0.910 ----- -0.657 0.177 -0.028 RESID 866 (P): ----- 0.017 ----- 0.356 -0.439 ----- RESID 867 (Y): -1.458 -0.469 ----- -0.626 2.798 -0.040 RESID 869 (G): -6.111 ----- ----- 0.570 ----- -2.131 RESID 870 (P): ----- -0.060 ----- 0.490 -0.504 ----- RESID 871 (D): -2.955 -0.251 ----- -0.888 -1.840 1.047 RESID 872 (S): -3.018 -0.753 ----- -0.008 -0.905 -0.162 RESID 873 (V): -0.167 0.110 ----- -0.142 -0.658 -1.290 RESID 874 (P): ----- -0.043 ----- -0.397 -0.157 ----- RESID 875 (G): 6.758 ----- ----- 1.300 ----- 0.599 RESID 876 (A): -3.876 -1.150 ----- 2.388 -0.318 -0.024 RESID 877 (L): 2.524 -0.261 ----- 0.399 -1.757 0.173 RESID 878 (D): -3.125 -0.106 ----- -0.979 -1.364 0.382 RESID 879 (Y): 2.097 0.290 ----- 0.083 -0.738 -0.711 RESID 880 (M): 0.813 0.790 ----- -0.084 1.382 0.124 RESID 881 (S): 0.967 0.038 ----- -0.741 0.902 -0.320 RESID 882 (F): -1.957 0.102 ----- -0.920 1.402 -0.366 RESID 883 (S): 8.159 0.461 ----- -2.813 1.681 -1.110 RESID 884 (T): -2.092 -0.384 ----- 2.054 -0.687 0.583 RESID 885 (A): 1.071 -0.448 ----- 0.102 -1.696 0.462 RESID 886 (L): 0.888 -1.689 ----- 1.952 -2.730 0.044 RESID 887 (Y): 2.135 -0.475 ----- 1.772 -0.315 0.039 RESID 888 (G): 2.711 ----- ----- -0.336 ----- 0.845 RESID 889 (E): 1.364 0.123 ----- -1.016 0.510 -0.471 RESID 890 (S): 1.345 -0.035 ----- -0.422 0.302 0.263 RESID 891 (D): 1.605 0.102 ----- -0.350 -0.084 -0.076 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 140 Average Difference: -0.269 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 157 Average Difference: 0.055 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 147 Average Difference: -0.165 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 137 Average Difference: 0.071 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 140 Average Difference: -0.104 +/- 0.615 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 127.984 -5.899 RESID 743 (I): HA 4.356 4.356 4.150 0.206 RESID 743 (I): CA 60.624 60.624 62.035 -1.411 RESID 743 (I): CB 39.023 39.023 38.624 0.399 RESID 743 (I): H 8.122 8.122 8.023 0.099 RESID 744 (S): N 123.378 123.378 122.796 0.582 RESID 744 (S): HA 4.472 4.472 4.736 -0.264 RESID 744 (S): CA 57.581 57.581 57.331 0.251 RESID 744 (S): CB 65.276 65.276 64.918 0.357 RESID 744 (S): H 8.844 8.844 8.386 0.458 RESID 745 (Q): N 121.612 121.612 121.871 -0.259 RESID 745 (Q): HA 3.978 3.978 4.078 -0.100 RESID 745 (Q): CA 58.887 58.887 59.421 -0.534 RESID 745 (Q): CB 28.526 28.526 28.720 -0.194 RESID 745 (Q): H 9.035 9.035 8.970 0.065 RESID 746 (E): N 118.618 118.618 118.775 -0.157 RESID 746 (E): HA 4.034 4.034 4.078 -0.044 RESID 746 (E): CA 60.297 60.297 59.702 0.595 RESID 746 (E): CB 28.944 28.944 28.553 0.391 RESID 746 (E): H 8.718 8.718 8.771 -0.053 RESID 747 (Q): N 120.436 120.436 119.073 1.363 RESID 747 (Q): HA 3.824 3.824 4.010 -0.186 RESID 747 (Q): CA 58.504 58.504 59.152 -0.648 RESID 747 (Q): CB 28.955 28.955 28.411 0.544 RESID 747 (Q): H 7.821 7.821 8.219 -0.398 RESID 748 (M): N 119.174 119.174 118.226 0.948 RESID 748 (M): HA 4.228 4.228 4.483 -0.255 RESID 748 (M): CA 58.305 58.305 59.244 -0.939 RESID 748 (M): CB 30.922 30.922 32.532 -1.610 RESID 748 (M): H 8.477 8.477 8.437 0.040 RESID 749 (N): N 117.610 117.610 119.148 -1.538 RESID 749 (N): HA 4.505 4.505 4.477 0.028 RESID 749 (N): CA 55.962 55.962 56.828 -0.866 RESID 749 (N): CB 37.905 37.905 38.496 -0.591 RESID 749 (N): H 8.302 8.302 8.157 0.145 RESID 750 (E): N 122.737 122.737 119.812 2.925 RESID 750 (E): HA 4.246 4.246 4.169 0.077 RESID 750 (E): CA 59.525 59.525 58.983 0.542 RESID 750 (E): CB 29.409 29.409 28.971 0.438 RESID 750 (E): H 7.789 7.789 8.036 -0.247 RESID 751 (F): N 120.358 120.358 120.997 -0.639 RESID 751 (F): HA 4.978 4.978 4.388 0.590 RESID 751 (F): CA 58.643 58.643 62.354 -3.711 RESID 751 (F): CB 37.478 37.478 38.924 -1.446 RESID 751 (F): H 8.772 8.772 8.200 0.572 RESID 752 (R): N 120.173 120.173 119.355 0.818 RESID 752 (R): HA 4.147 4.147 4.487 -0.340 RESID 752 (R): CA 56.801 56.801 59.651 -2.850 RESID 752 (R): CB 30.362 30.362 30.223 0.139 RESID 752 (R): H 8.990 8.990 8.382 0.608 RESID 753 (A): N 120.965 120.965 122.618 -1.653 RESID 753 (A): HA 4.255 4.255 4.248 0.007 RESID 753 (A): CA 55.425 55.425 55.190 0.235 RESID 753 (A): CB 18.012 18.012 18.144 -0.132 RESID 753 (A): H 8.136 8.136 8.484 -0.348 RESID 754 (S): N 115.350 115.350 114.950 0.400 RESID 754 (S): HA 4.451 4.451 4.335 0.116 RESID 754 (S): CA 63.045 63.045 61.487 1.558 RESID 754 (S): CB 63.111 63.111 63.303 -0.192 RESID 754 (S): H 8.366 8.366 8.549 -0.183 RESID 755 (F): N 121.902 121.902 121.748 0.154 RESID 755 (F): HA 3.986 3.986 4.321 -0.335 RESID 755 (F): CA 62.353 62.353 60.497 1.856 RESID 755 (F): CB 40.165 40.165 38.950 1.215 RESID 755 (F): H 8.498 8.498 7.890 0.608 RESID 756 (N): N 114.071 114.071 117.551 -3.480 RESID 756 (N): HA 4.530 4.530 3.804 0.726 RESID 756 (N): CA 55.804 55.804 55.353 0.451 RESID 756 (N): CB 37.933 37.933 38.493 -0.561 RESID 756 (N): H 8.722 8.722 8.054 0.668 RESID 757 (H): N 119.524 119.524 118.999 0.525 RESID 757 (H): HA 4.122 4.122 4.301 -0.179 RESID 757 (H): CA 59.470 59.470 59.740 -0.271 RESID 757 (H): CB 30.047 30.047 30.252 -0.205 RESID 757 (H): H 8.027 8.027 8.220 -0.193 RESID 758 (F): N 113.439 113.439 116.999 -3.560 RESID 758 (F): HA 4.107 4.107 4.572 -0.465 RESID 758 (F): CA 60.068 60.068 59.913 0.155 RESID 758 (F): CB 39.988 39.988 39.691 0.297 RESID 758 (F): H 7.322 7.322 8.343 -1.021 RESID 759 (D): N 121.632 121.632 119.766 1.866 RESID 759 (D): HA 4.616 4.616 4.765 -0.149 RESID 759 (D): CA 52.608 52.608 52.441 0.167 RESID 759 (D): CB 38.681 38.681 39.322 -0.641 RESID 759 (D): H 7.439 7.439 8.407 -0.968 RESID 760 (R): N 123.429 123.429 122.460 0.969 RESID 760 (R): HA 3.825 3.825 3.718 0.107 RESID 760 (R): CA 58.631 58.631 56.132 2.499 RESID 760 (R): CB 30.073 30.073 29.597 0.476 RESID 760 (R): H 7.797 7.797 7.741 0.056 RESID 761 (D): N 115.027 115.027 117.630 -2.603 RESID 761 (D): HA 4.481 4.481 4.549 -0.068 RESID 761 (D): CA 52.478 52.478 53.892 -1.414 RESID 761 (D): CB 39.500 39.500 41.192 -1.692 RESID 761 (D): H 8.470 8.470 7.701 0.769 RESID 762 (H): N 117.442 117.442 116.786 0.656 RESID 762 (H): HA 4.237 4.237 4.479 -0.242 RESID 762 (H): CA 56.493 56.493 56.898 -0.405 RESID 762 (H): CB 26.581 26.581 27.137 -0.556 RESID 762 (H): H 7.716 7.716 7.586 0.130 RESID 763 (S): N 117.624 117.624 114.871 2.753 RESID 763 (S): HA 4.441 4.441 4.426 0.015 RESID 763 (S): CA 59.706 59.706 59.631 0.075 RESID 763 (S): CB 65.228 65.228 64.945 0.283 RESID 763 (S): H 9.708 9.708 8.313 1.395 RESID 764 (G): N 117.320 117.320 112.072 5.248 RESID 764 (G): CA 45.759 45.759 45.539 0.220 RESID 764 (G): H 11.185 11.185 9.568 1.617 RESID 765 (T): N 110.392 110.392 111.294 -0.902 RESID 765 (T): HA 5.197 5.197 5.289 -0.092 RESID 765 (T): CA 59.125 59.125 60.444 -1.319 RESID 765 (T): CB 73.022 73.022 72.299 0.723 RESID 765 (T): H 7.972 7.972 7.921 0.051 RESID 766 (L): N 117.658 117.658 118.188 -0.530 RESID 766 (L): HA 4.824 4.824 4.656 0.168 RESID 766 (L): CA 52.752 52.752 53.188 -0.436 RESID 766 (L): CB 45.213 45.213 46.764 -1.551 RESID 766 (L): H 8.589 8.589 8.520 0.069 RESID 767 (G): N 108.644 108.644 107.232 1.412 RESID 767 (G): CA 43.936 43.936 43.282 0.654 RESID 767 (G): H 8.601 8.601 8.265 0.336 RESID 768 (P): HA 4.281 4.281 4.430 -0.149 RESID 768 (P): CA 66.873 66.873 65.357 1.516 RESID 768 (P): CB 32.191 32.191 32.180 0.011 RESID 769 (E): N 115.170 115.170 119.727 -4.557 RESID 769 (E): HA 3.932 3.932 3.981 -0.049 RESID 769 (E): CA 59.773 59.773 59.760 0.013 RESID 769 (E): CB 28.828 28.828 29.004 -0.176 RESID 769 (E): H 8.649 8.649 8.644 0.005 RESID 770 (E): N 121.294 121.294 120.366 0.928 RESID 770 (E): HA 4.113 4.113 4.252 -0.139 RESID 770 (E): CA 59.618 59.618 59.786 -0.168 RESID 770 (E): CB 30.303 30.303 29.376 0.927 RESID 770 (E): H 7.846 7.846 8.610 -0.764 RESID 771 (F): N 119.292 119.292 118.850 0.442 RESID 771 (F): HA 4.242 4.242 4.084 0.158 RESID 771 (F): CA 59.104 59.104 59.832 -0.728 RESID 771 (F): CB 38.726 38.726 38.899 -0.173 RESID 771 (F): H 8.876 8.876 8.371 0.505 RESID 772 (K): N 120.139 120.139 120.283 -0.144 RESID 772 (K): HA 3.176 3.176 3.912 -0.736 RESID 772 (K): CA 60.485 60.485 59.564 0.921 RESID 772 (K): CB 31.684 31.684 32.261 -0.578 RESID 772 (K): H 8.404 8.404 7.742 0.662 RESID 773 (A): N 118.856 118.856 121.476 -2.620 RESID 773 (A): HA 3.792 3.792 4.103 -0.311 RESID 773 (A): CA 54.967 54.967 54.450 0.517 RESID 773 (A): CB 17.946 17.946 18.337 -0.391 RESID 773 (A): H 7.180 7.180 7.917 -0.737 RESID 774 (C): N 121.600 121.600 116.624 4.976 RESID 774 (C): HA 3.186 3.186 2.866 0.320 RESID 774 (C): CA 61.579 61.579 61.087 0.492 RESID 774 (C): CB 26.030 26.030 26.358 -0.328 RESID 774 (C): H 7.731 7.731 7.636 0.095 RESID 775 (L): N 120.029 120.029 119.753 0.276 RESID 775 (L): HA 3.839 3.839 3.627 0.212 RESID 775 (L): CA 58.349 58.349 57.400 0.949 RESID 775 (L): CB 40.528 40.528 41.228 -0.700 RESID 775 (L): H 8.353 8.353 7.007 1.346 RESID 776 (I): N 121.900 121.900 118.952 2.948 RESID 776 (I): HA 4.229 4.229 4.121 0.108 RESID 776 (I): CA 65.523 65.523 64.677 0.846 RESID 776 (I): CB 38.261 38.261 37.502 0.759 RESID 776 (I): H 8.405 8.405 7.690 0.715 RESID 777 (S): N 119.490 119.490 114.036 5.454 RESID 777 (S): HA 4.435 4.435 4.257 0.178 RESID 777 (S): CA 61.843 61.843 60.516 1.327 RESID 777 (S): CB 62.953 62.953 62.648 0.305 RESID 777 (S): H 8.144 8.144 8.096 0.048 RESID 778 (L): N 122.142 122.142 116.295 5.847 RESID 778 (L): HA 4.642 4.642 4.344 0.298 RESID 778 (L): CA 55.077 55.077 54.845 0.232 RESID 778 (L): CB 42.620 42.620 43.136 -0.516 RESID 778 (L): H 7.644 7.644 7.633 0.011 RESID 779 (G): N 106.613 106.613 104.915 1.698 RESID 779 (G): CA 45.150 45.150 44.537 0.613 RESID 779 (G): H 7.982 7.982 7.584 0.398 RESID 780 (Y): N 121.620 121.620 119.213 2.407 RESID 780 (Y): HA 4.165 4.165 4.537 -0.372 RESID 780 (Y): CA 59.373 59.373 56.991 2.382 RESID 780 (Y): CB 38.394 38.394 39.747 -1.353 RESID 780 (Y): H 8.174 8.174 7.718 0.456 RESID 781 (D): N 124.225 124.225 125.861 -1.636 RESID 781 (D): HA 4.689 4.689 4.752 -0.063 RESID 781 (D): CA 53.565 53.565 53.686 -0.121 RESID 781 (D): CB 40.115 40.115 39.456 0.659 RESID 781 (D): H 8.650 8.650 8.927 -0.277 RESID 782 (I): N 123.492 123.492 121.482 2.010 RESID 782 (I): HA 4.249 4.249 4.290 -0.041 RESID 782 (I): CA 59.490 59.490 60.576 -1.086 RESID 782 (I): CB 38.425 38.425 37.837 0.588 RESID 782 (I): H 7.300 7.300 7.811 -0.511 RESID 783 (G): N 113.404 113.404 111.956 1.448 RESID 783 (G): CA 44.630 44.630 44.781 -0.151 RESID 783 (G): H 8.345 8.345 9.021 -0.676 RESID 784 (N): N 119.115 119.115 117.766 1.349 RESID 784 (N): HA 4.928 4.928 4.355 0.573 RESID 784 (N): CA 52.055 52.055 54.321 -2.266 RESID 784 (N): CB 37.467 37.467 38.072 -0.605 RESID 784 (N): H 8.476 8.476 8.368 0.108 RESID 785 (D): N 119.675 119.675 118.717 0.958 RESID 785 (D): HA 4.820 4.820 4.851 -0.031 RESID 785 (D): CA 52.365 52.365 53.119 -0.754 RESID 785 (D): CB 39.736 39.736 41.340 -1.604 RESID 785 (D): H 8.081 8.081 8.315 -0.234 RESID 786 (P): HA 4.306 4.306 4.331 -0.025 RESID 786 (P): CA 66.213 66.213 65.238 0.975 RESID 786 (P): CB 31.980 31.980 32.135 -0.155 RESID 787 (Q): N 118.154 118.154 118.625 -0.471 RESID 787 (Q): HA 4.178 4.178 4.315 -0.137 RESID 787 (Q): CA 59.433 59.433 58.000 1.433 RESID 787 (Q): CB 27.668 27.668 27.561 0.107 RESID 787 (Q): H 8.413 8.413 8.677 -0.264 RESID 788 (G): N 113.343 113.343 110.103 3.240 RESID 788 (G): CA 47.451 47.451 47.146 0.305 RESID 788 (G): H 8.644 8.644 8.419 0.225 RESID 789 (E): N 121.232 121.232 121.558 -0.326 RESID 789 (E): HA 4.161 4.161 4.166 -0.005 RESID 789 (E): CA 59.433 59.433 59.262 0.171 RESID 789 (E): CB 29.641 29.641 29.104 0.537 RESID 789 (E): H 8.539 8.539 8.351 0.188 RESID 790 (A): N 122.805 122.805 120.772 2.033 RESID 790 (A): HA 4.273 4.273 4.149 0.124 RESID 790 (A): CA 54.948 54.948 55.101 -0.153 RESID 790 (A): CB 17.901 17.901 18.457 -0.557 RESID 790 (A): H 8.035 8.035 7.643 0.392 RESID 791 (E): N 122.504 122.504 117.756 4.748 RESID 791 (E): HA 4.749 4.749 4.185 0.564 RESID 791 (E): CA 58.467 58.467 57.725 0.742 RESID 791 (E): CB 28.579 28.579 29.677 -1.098 RESID 791 (E): H 8.309 8.309 7.763 0.546 RESID 792 (F): N 119.966 119.966 122.090 -2.124 RESID 792 (F): HA 4.198 4.198 4.191 0.007 RESID 792 (F): CA 61.619 61.619 60.841 0.778 RESID 792 (F): CB 38.465 38.465 39.128 -0.663 RESID 792 (F): H 8.835 8.835 8.636 0.199 RESID 793 (A): N 119.978 119.978 122.165 -2.187 RESID 793 (A): HA 3.906 3.906 3.611 0.294 RESID 793 (A): CA 55.020 55.020 55.399 -0.379 RESID 793 (A): CB 17.636 17.636 18.158 -0.522 RESID 793 (A): H 8.147 8.147 8.355 -0.208 RESID 794 (R): N 121.286 121.286 115.887 5.399 RESID 794 (R): HA 3.937 3.937 4.094 -0.157 RESID 794 (R): CA 59.636 59.636 58.088 1.548 RESID 794 (R): CB 30.257 30.257 29.934 0.323 RESID 794 (R): H 7.953 7.953 7.250 0.703 RESID 795 (I): N 121.594 121.594 121.455 0.139 RESID 795 (I): HA 3.311 3.311 3.523 -0.212 RESID 795 (I): CA 66.176 66.176 65.013 1.163 RESID 795 (I): CB 38.334 38.334 38.014 0.320 RESID 795 (I): H 8.091 8.091 7.470 0.621 RESID 796 (M): N 118.593 118.593 117.553 1.040 RESID 796 (M): HA 4.266 4.266 4.000 0.266 RESID 796 (M): CA 56.204 56.204 59.076 -2.872 RESID 796 (M): CB 29.453 29.453 31.724 -2.271 RESID 796 (M): H 8.543 8.543 8.236 0.307 RESID 797 (S): N 114.792 114.792 114.857 -0.065 RESID 797 (S): HA 4.131 4.131 4.215 -0.084 RESID 797 (S): CA 61.233 61.233 61.792 -0.559 RESID 797 (S): CB 63.017 63.017 62.965 0.052 RESID 797 (S): H 7.740 7.740 7.550 0.190 RESID 798 (I): N 121.041 121.041 120.313 0.728 RESID 798 (I): HA 3.869 3.869 4.069 -0.200 RESID 798 (I): CA 63.939 63.939 63.789 0.150 RESID 798 (I): CB 38.891 38.891 38.818 0.073 RESID 798 (I): H 7.352 7.352 7.666 -0.314 RESID 799 (V): N 110.418 110.418 112.549 -2.131 RESID 799 (V): HA 4.211 4.211 4.049 0.162 RESID 799 (V): CA 63.184 63.184 62.860 0.324 RESID 799 (V): CB 32.410 32.410 31.919 0.491 RESID 799 (V): H 7.806 7.806 7.763 0.043 RESID 800 (D): N 119.703 119.703 118.890 0.813 RESID 800 (D): HA 5.257 5.257 5.078 0.179 RESID 800 (D): CA 51.735 51.735 51.283 0.452 RESID 800 (D): CB 41.334 41.334 42.131 -0.797 RESID 800 (D): H 8.124 8.124 7.457 0.667 RESID 801 (P): HA 4.360 4.360 4.523 -0.163 RESID 801 (P): CA 65.035 65.035 63.687 1.348 RESID 801 (P): CB 31.897 31.897 32.270 -0.373 RESID 802 (N): N 115.156 115.156 115.162 -0.006 RESID 802 (N): HA 4.779 4.779 4.657 0.122 RESID 802 (N): CA 53.228 53.228 53.305 -0.077 RESID 802 (N): CB 38.214 38.214 38.218 -0.004 RESID 802 (N): H 8.967 8.967 8.299 0.668 RESID 803 (R): N 117.568 117.568 114.524 3.044 RESID 803 (R): HA 3.849 3.849 4.151 -0.302 RESID 803 (R): CA 56.976 56.976 56.684 0.293 RESID 803 (R): CB 26.440 26.440 27.034 -0.594 RESID 803 (R): H 8.013 8.013 7.656 0.357 RESID 804 (L): N 122.899 122.899 118.560 4.339 RESID 804 (L): HA 4.212 4.212 4.482 -0.270 RESID 804 (L): CA 56.161 56.161 55.359 0.802 RESID 804 (L): CB 42.888 42.888 40.899 1.989 RESID 804 (L): H 10.338 10.338 8.112 2.226 RESID 805 (G): N 110.909 110.909 107.750 3.159 RESID 805 (G): CA 45.281 45.281 45.798 -0.517 RESID 805 (G): H 10.955 10.955 8.813 2.142 RESID 806 (V): N 111.683 111.683 112.831 -1.148 RESID 806 (V): HA 4.583 4.583 4.976 -0.393 RESID 806 (V): CA 59.415 59.415 59.244 0.171 RESID 806 (V): CB 36.303 36.303 35.193 1.110 RESID 806 (V): H 6.806 6.806 8.087 -1.281 RESID 807 (V): N 123.649 123.649 121.901 1.748 RESID 807 (V): HA 4.186 4.186 4.401 -0.215 RESID 807 (V): CA 61.680 61.680 60.645 1.035 RESID 807 (V): CB 32.903 32.903 34.562 -1.659 RESID 807 (V): H 9.156 9.156 8.899 0.257 RESID 808 (T): N 116.404 116.404 120.133 -3.729 RESID 808 (T): HA 4.782 4.782 4.705 0.077 RESID 808 (T): CA 62.526 62.526 59.523 3.002 RESID 808 (T): CB 69.707 69.707 70.755 -1.048 RESID 808 (T): H 7.948 7.948 8.411 -0.463 RESID 809 (F): N 121.514 121.514 124.971 -3.457 RESID 809 (F): HA 3.502 3.502 4.490 -0.988 RESID 809 (F): CA 61.778 61.778 62.601 -0.823 RESID 809 (F): CB 38.435 38.435 39.169 -0.733 RESID 809 (F): H 8.528 8.528 8.331 0.197 RESID 810 (Q): N 116.869 116.869 118.316 -1.447 RESID 810 (Q): HA 3.621 3.621 3.722 -0.101 RESID 810 (Q): CA 58.548 58.548 57.925 0.623 RESID 810 (Q): CB 28.397 28.397 28.029 0.368 RESID 810 (Q): H 8.638 8.638 8.129 0.509 RESID 811 (A): N 121.318 121.318 122.727 -1.409 RESID 811 (A): HA 4.148 4.148 4.006 0.142 RESID 811 (A): CA 55.089 55.089 54.558 0.531 RESID 811 (A): CB 19.240 19.240 18.695 0.545 RESID 811 (A): H 7.795 7.795 7.651 0.144 RESID 812 (F): N 119.498 119.498 116.459 3.039 RESID 812 (F): HA 4.177 4.177 3.811 0.366 RESID 812 (F): CA 60.497 60.497 59.373 1.124 RESID 812 (F): CB 39.026 39.026 38.666 0.360 RESID 812 (F): H 8.093 8.093 7.644 0.449 RESID 813 (I): N 119.554 119.554 117.683 1.871 RESID 813 (I): HA 3.145 3.145 2.664 0.481 RESID 813 (I): CA 62.176 62.176 62.809 -0.633 RESID 813 (I): CB 35.790 35.790 35.718 0.072 RESID 813 (I): H 8.316 8.316 6.461 1.855 RESID 814 (D): N 123.772 123.772 120.091 3.681 RESID 814 (D): HA 4.240 4.240 4.223 0.017 RESID 814 (D): CA 57.903 57.903 57.097 0.806 RESID 814 (D): CB 40.242 40.242 40.671 -0.429 RESID 814 (D): H 8.434 8.434 7.331 1.103 RESID 815 (F): N 121.079 121.079 116.047 5.032 RESID 815 (F): HA 4.173 4.173 4.476 -0.303 RESID 815 (F): CA 61.125 61.125 58.659 2.466 RESID 815 (F): CB 39.292 39.292 37.892 1.400 RESID 815 (F): H 7.904 7.904 6.982 0.922 RESID 816 (M): N 117.231 117.231 122.142 -4.911 RESID 816 (M): HA 3.864 3.864 4.291 -0.427 RESID 816 (M): CA 55.934 55.934 58.079 -2.145 RESID 816 (M): CB 30.451 30.451 31.042 -0.591 RESID 816 (M): H 8.270 8.270 7.320 0.950 RESID 817 (S): N 114.308 114.308 114.639 -0.331 RESID 817 (S): HA 4.209 4.209 4.093 0.116 RESID 817 (S): CA 60.410 60.410 61.069 -0.659 RESID 817 (S): CB 63.328 63.328 62.707 0.621 RESID 817 (S): H 8.100 8.100 7.785 0.315 RESID 818 (R): N 121.459 121.459 120.043 1.416 RESID 818 (R): HA 4.164 4.164 4.244 -0.080 RESID 818 (R): CA 57.468 57.468 58.919 -1.451 RESID 818 (R): CB 30.385 30.385 30.504 -0.119 RESID 818 (R): H 7.329 7.329 7.966 -0.637 RESID 819 (E): N 119.944 119.944 119.429 0.515 RESID 819 (E): HA 4.164 4.164 4.349 -0.185 RESID 819 (E): CA 57.468 57.468 58.276 -0.809 RESID 819 (E): CB 30.526 30.526 29.906 0.620 RESID 819 (E): H 8.059 8.059 8.543 -0.484 RESID 820 (T): N 112.658 112.658 114.688 -2.030 RESID 820 (T): HA 4.309 4.309 4.469 -0.160 RESID 820 (T): CA 62.191 62.191 59.937 2.254 RESID 820 (T): CB 69.877 69.877 68.124 1.754 RESID 820 (T): H 7.789 7.789 8.021 -0.232 RESID 821 (A): N 126.145 126.145 123.946 2.199 RESID 821 (A): HA 4.332 4.332 4.244 0.088 RESID 821 (A): CA 52.816 52.816 53.881 -1.065 RESID 821 (A): CB 19.459 19.459 18.884 0.574 RESID 821 (A): H 8.003 8.003 7.401 0.602 RESID 822 (D): N 120.003 120.003 117.302 2.701 RESID 822 (D): HA 4.642 4.642 4.813 -0.171 RESID 822 (D): CA 54.439 54.439 54.000 0.439 RESID 822 (D): CB 40.866 40.866 42.096 -1.230 RESID 822 (D): H 8.330 8.330 8.165 0.165 RESID 823 (T): N 114.181 114.181 114.958 -0.777 RESID 823 (T): HA 4.304 4.304 4.505 -0.201 RESID 823 (T): CA 62.284 62.284 61.290 0.994 RESID 823 (T): CB 69.738 69.738 70.089 -0.351 RESID 823 (T): H 8.093 8.093 8.049 0.044 RESID 824 (D): N 123.285 123.285 124.254 -0.969 RESID 824 (D): HA 4.651 4.651 4.953 -0.302 RESID 824 (D): CA 54.595 54.595 52.642 1.954 RESID 824 (D): CB 41.145 41.145 43.351 -2.206 RESID 824 (D): H 8.426 8.426 8.157 0.269 RESID 825 (T): N 114.970 114.970 113.655 1.315 RESID 825 (T): HA 4.313 4.313 4.112 0.201 RESID 825 (T): CA 62.329 62.329 64.733 -2.404 RESID 825 (T): CB 69.541 69.541 68.562 0.979 RESID 825 (T): H 8.157 8.157 8.443 -0.286 RESID 826 (A): N 124.991 124.991 124.297 0.694 RESID 826 (A): HA 4.201 4.201 4.096 0.105 RESID 826 (A): CA 54.473 54.473 54.633 -0.160 RESID 826 (A): CB 18.696 18.696 18.399 0.297 RESID 826 (A): H 8.374 8.374 8.051 0.323 RESID 827 (D): N 117.795 117.795 118.419 -0.624 RESID 827 (D): HA 4.462 4.462 4.326 0.136 RESID 827 (D): CA 56.151 56.151 57.398 -1.247 RESID 827 (D): CB 40.929 40.929 40.831 0.098 RESID 827 (D): H 8.255 8.255 8.013 0.242 RESID 828 (Q): N 120.646 120.646 118.415 2.231 RESID 828 (Q): HA 4.121 4.121 3.924 0.197 RESID 828 (Q): CA 57.950 57.950 59.055 -1.105 RESID 828 (Q): CB 28.586 28.586 28.605 -0.019 RESID 828 (Q): H 8.086 8.086 7.650 0.436 RESID 829 (V): N 120.933 120.933 119.997 0.936 RESID 829 (V): HA 3.551 3.551 3.742 -0.191 RESID 829 (V): CA 65.321 65.321 64.817 0.504 RESID 829 (V): CB 31.750 31.750 31.401 0.349 RESID 829 (V): H 8.048 8.048 7.523 0.525 RESID 830 (M): N 119.386 119.386 120.741 -1.355 RESID 830 (M): HA 4.030 4.030 4.442 -0.412 RESID 830 (M): CA 58.013 58.013 59.100 -1.087 RESID 830 (M): CB 32.110 32.110 32.563 -0.453 RESID 830 (M): H 8.088 8.088 8.268 -0.180 RESID 831 (A): N 121.027 121.027 120.920 0.107 RESID 831 (A): HA 4.075 4.075 3.994 0.081 RESID 831 (A): CA 54.619 54.619 55.039 -0.420 RESID 831 (A): CB 18.126 18.126 18.103 0.023 RESID 831 (A): H 7.829 7.829 8.571 -0.742 RESID 832 (S): N 114.314 114.314 114.606 -0.292 RESID 832 (S): HA 4.181 4.181 4.000 0.181 RESID 832 (S): CA 61.039 61.039 62.022 -0.982 RESID 832 (S): CB 62.671 62.671 62.703 -0.032 RESID 832 (S): H 7.711 7.711 7.497 0.214 RESID 833 (F): N 121.898 121.898 119.828 2.070 RESID 833 (F): HA 4.230 4.230 4.198 0.032 RESID 833 (F): CA 58.434 58.434 59.145 -0.712 RESID 833 (F): CB 38.249 38.249 38.343 -0.094 RESID 833 (F): H 7.717 7.717 6.931 0.786 RESID 834 (K): N 118.752 118.752 120.571 -1.819 RESID 834 (K): HA 3.622 3.622 4.021 -0.399 RESID 834 (K): CA 59.425 59.425 59.051 0.374 RESID 834 (K): CB 32.184 32.184 32.128 0.056 RESID 834 (K): H 7.844 7.844 7.885 -0.041 RESID 835 (I): N 118.528 118.528 117.774 0.754 RESID 835 (I): HA 3.770 3.770 3.780 -0.010 RESID 835 (I): CA 63.719 63.719 64.531 -0.812 RESID 835 (I): CB 37.906 37.906 38.232 -0.326 RESID 835 (I): H 7.311 7.311 7.348 -0.037 RESID 836 (L): N 121.176 121.176 116.324 4.852 RESID 836 (L): HA 3.990 3.990 4.330 -0.340 RESID 836 (L): CA 57.166 57.166 56.584 0.582 RESID 836 (L): CB 42.496 42.496 42.142 0.354 RESID 836 (L): H 7.617 7.617 7.142 0.475 RESID 837 (A): N 119.189 119.189 119.800 -0.611 RESID 837 (A): HA 3.924 3.924 4.424 -0.500 RESID 837 (A): CA 53.417 53.417 51.083 2.334 RESID 837 (A): CB 19.392 19.392 18.378 1.014 RESID 837 (A): H 8.092 8.092 8.232 -0.140 RESID 838 (G): N 106.965 106.965 108.371 -1.406 RESID 838 (G): CA 47.029 47.029 46.782 0.247 RESID 838 (G): H 7.667 7.667 7.815 -0.148 RESID 839 (D): N 122.392 122.392 118.724 3.668 RESID 839 (D): HA 4.517 4.517 4.597 -0.080 RESID 839 (D): CA 54.581 54.581 55.732 -1.151 RESID 839 (D): CB 40.584 40.584 40.857 -0.273 RESID 839 (D): H 8.703 8.703 8.490 0.213 RESID 840 (K): N 117.603 117.603 117.362 0.241 RESID 840 (K): HA 4.332 4.332 4.748 -0.416 RESID 840 (K): CA 55.967 55.967 54.553 1.414 RESID 840 (K): CB 33.751 33.751 35.372 -1.621 RESID 840 (K): H 7.592 7.592 7.828 -0.236 RESID 841 (N): N 116.654 116.654 116.754 -0.100 RESID 841 (N): HA 4.642 4.642 4.912 -0.270 RESID 841 (N): CA 53.696 53.696 53.033 0.662 RESID 841 (N): CB 39.256 39.256 39.168 0.088 RESID 841 (N): H 8.689 8.689 8.994 -0.305 RESID 842 (Y): N 112.231 112.231 113.690 -1.459 RESID 842 (Y): HA 5.013 5.013 4.822 0.191 RESID 842 (Y): CA 55.133 55.133 57.181 -2.048 RESID 842 (Y): CB 40.628 40.628 39.441 1.187 RESID 842 (Y): H 6.638 6.638 7.298 -0.660 RESID 843 (I): N 115.455 115.455 119.244 -3.789 RESID 843 (I): HA 4.800 4.800 4.364 0.436 RESID 843 (I): CA 59.462 59.462 58.753 0.709 RESID 843 (I): CB 43.469 43.469 42.611 0.858 RESID 843 (I): H 8.626 8.626 9.125 -0.499 RESID 844 (T): N 117.140 117.140 116.174 0.966 RESID 844 (T): HA 5.393 5.393 5.143 0.250 RESID 844 (T): CA 60.380 60.380 59.921 0.459 RESID 844 (T): CB 71.475 71.475 70.913 0.562 RESID 844 (T): H 9.329 9.329 7.999 1.330 RESID 845 (M): N 119.879 119.879 119.732 0.147 RESID 845 (M): HA 3.852 3.852 4.034 -0.182 RESID 845 (M): CA 60.389 60.389 60.705 -0.316 RESID 845 (M): CB 33.110 33.110 32.203 0.907 RESID 845 (M): H 8.555 8.555 8.512 0.043 RESID 846 (D): N 116.360 116.360 117.682 -1.322 RESID 846 (D): HA 4.310 4.310 4.392 -0.082 RESID 846 (D): CA 57.489 57.489 57.000 0.489 RESID 846 (D): CB 40.672 40.672 40.779 -0.106 RESID 846 (D): H 8.375 8.375 8.534 -0.159 RESID 847 (E): N 120.575 120.575 118.674 1.901 RESID 847 (E): HA 3.886 3.886 4.165 -0.279 RESID 847 (E): CA 59.754 59.754 58.327 1.427 RESID 847 (E): CB 29.757 29.757 29.948 -0.191 RESID 847 (E): H 7.852 7.852 7.543 0.309 RESID 848 (L): N 118.753 118.753 118.322 0.431 RESID 848 (L): HA 3.860 3.860 4.188 -0.328 RESID 848 (L): CA 58.683 58.683 58.198 0.485 RESID 848 (L): CB 42.524 42.524 41.288 1.236 RESID 848 (L): H 7.834 7.834 8.015 -0.181 RESID 849 (R): N 113.976 113.976 117.704 -3.728 RESID 849 (R): HA 3.960 3.960 4.116 -0.156 RESID 849 (R): CA 58.596 58.596 58.394 0.202 RESID 849 (R): CB 30.145 30.145 29.786 0.359 RESID 849 (R): H 8.055 8.055 8.202 -0.147 RESID 850 (R): N 118.184 118.184 118.634 -0.450 RESID 850 (R): HA 4.231 4.231 4.285 -0.054 RESID 850 (R): CA 58.379 58.379 58.368 0.011 RESID 850 (R): CB 31.113 31.113 29.920 1.193 RESID 850 (R): H 7.739 7.739 8.032 -0.293 RESID 851 (E): N 115.550 115.550 119.231 -3.681 RESID 851 (E): HA 4.380 4.380 4.268 0.112 RESID 851 (E): CA 56.994 56.994 58.075 -1.081 RESID 851 (E): CB 31.685 31.685 30.630 1.055 RESID 851 (E): H 7.591 7.591 7.653 -0.062 RESID 852 (L): N 119.170 119.170 120.321 -1.151 RESID 852 (L): HA 4.926 4.926 4.869 0.057 RESID 852 (L): CA 52.291 52.291 52.202 0.089 RESID 852 (L): CB 42.638 42.638 41.891 0.747 RESID 852 (L): H 7.891 7.891 7.625 0.266 RESID 854 (P): HA 4.305 4.305 4.504 -0.199 RESID 854 (P): CA 66.402 66.402 62.177 4.225 RESID 854 (P): CB 32.324 32.324 32.188 0.136 RESID 855 (D): N 114.853 114.853 118.279 -3.426 RESID 855 (D): HA 4.379 4.379 4.298 0.081 RESID 855 (D): CA 57.058 57.058 57.437 -0.379 RESID 855 (D): CB 39.239 39.239 40.045 -0.806 RESID 855 (D): H 8.796 8.796 8.605 0.191 RESID 856 (Q): N 121.513 121.513 118.488 3.025 RESID 856 (Q): HA 4.240 4.240 3.974 0.266 RESID 856 (Q): CA 58.384 58.384 58.521 -0.137 RESID 856 (Q): CB 29.343 29.343 27.815 1.528 RESID 856 (Q): H 7.471 7.471 8.426 -0.955 RESID 857 (A): N 122.821 122.821 121.909 0.912 RESID 857 (A): HA 3.830 3.830 4.012 -0.182 RESID 857 (A): CA 56.405 56.405 55.873 0.532 RESID 857 (A): CB 17.984 17.984 18.237 -0.253 RESID 857 (A): H 8.889 8.889 8.219 0.670 RESID 858 (E): N 114.091 114.091 119.679 -5.588 RESID 858 (E): HA 4.056 4.056 4.080 -0.024 RESID 858 (E): CA 58.781 58.781 59.429 -0.648 RESID 858 (E): CB 28.667 28.667 29.654 -0.987 RESID 858 (E): H 8.143 8.143 7.714 0.429 RESID 859 (Y): N 120.670 120.670 118.973 1.697 RESID 859 (Y): HA 4.127 4.127 4.290 -0.163 RESID 859 (Y): CA 61.148 61.148 61.262 -0.114 RESID 859 (Y): CB 38.738 38.738 38.005 0.733 RESID 859 (Y): H 7.708 7.708 8.988 -1.280 RESID 860 (C): N 115.848 115.848 119.661 -3.813 RESID 860 (C): HA 4.188 4.188 4.031 0.157 RESID 860 (C): CA 64.438 64.438 64.240 0.198 RESID 860 (C): CB 27.465 27.465 27.441 0.024 RESID 860 (C): H 8.119 8.119 8.030 0.089 RESID 861 (I): N 120.124 120.124 121.146 -1.022 RESID 861 (I): HA 3.364 3.364 3.510 -0.146 RESID 861 (I): CA 65.732 65.732 65.548 0.184 RESID 861 (I): CB 38.722 38.722 37.836 0.886 RESID 861 (I): H 8.451 8.451 8.231 0.220 RESID 862 (A): N 116.691 116.691 118.577 -1.886 RESID 862 (A): HA 4.250 4.250 4.081 0.169 RESID 862 (A): CA 53.428 53.428 54.081 -0.653 RESID 862 (A): CB 19.075 19.075 18.736 0.339 RESID 862 (A): H 7.304 7.304 7.992 -0.688 RESID 863 (R): N 117.259 117.259 115.095 2.164 RESID 863 (R): HA 4.292 4.292 4.104 0.188 RESID 863 (R): CA 56.439 56.439 54.982 1.457 RESID 863 (R): CB 31.458 31.458 31.700 -0.242 RESID 863 (R): H 7.357 7.357 7.586 -0.229 RESID 864 (M): N 117.570 117.570 119.884 -2.314 RESID 864 (M): HA 4.598 4.598 3.975 0.623 RESID 864 (M): CA 55.180 55.180 56.536 -1.356 RESID 864 (M): CB 37.428 37.428 33.384 4.044 RESID 864 (M): H 7.147 7.147 7.713 -0.566 RESID 865 (A): N 124.616 124.616 128.703 -4.087 RESID 865 (A): HA 3.933 3.933 4.893 -0.960 RESID 865 (A): CA 49.280 49.280 49.988 -0.708 RESID 865 (A): CB 18.649 18.649 18.526 0.123 RESID 865 (A): H 8.548 8.548 8.404 0.144 RESID 866 (P): HA 4.519 4.519 4.545 -0.026 RESID 866 (P): CA 62.821 62.821 62.576 0.245 RESID 866 (P): CB 31.991 31.991 32.306 -0.315 RESID 867 (Y): N 122.454 122.454 124.210 -1.756 RESID 867 (Y): HA 4.155 4.155 4.599 -0.444 RESID 867 (Y): CA 56.951 56.951 58.097 -1.146 RESID 867 (Y): CB 43.347 43.347 40.503 2.844 RESID 867 (Y): H 8.127 8.127 8.146 -0.019 RESID 869 (G): N 105.881 105.881 109.672 -3.791 RESID 869 (G): CA 45.090 45.090 42.548 2.542 RESID 869 (G): H 5.440 5.440 6.811 -1.371 RESID 870 (P): HA 4.361 4.361 4.378 -0.017 RESID 870 (P): CA 64.841 64.841 64.539 0.302 RESID 870 (P): CB 31.630 31.630 32.040 -0.410 RESID 871 (D): N 116.217 116.217 119.446 -3.229 RESID 871 (D): HA 4.636 4.636 4.901 -0.265 RESID 871 (D): CA 52.950 52.950 53.943 -0.993 RESID 871 (D): CB 39.150 39.150 40.889 -1.739 RESID 871 (D): H 9.263 9.263 8.159 1.104 RESID 872 (S): N 112.352 112.352 115.490 -3.138 RESID 872 (S): HA 3.530 3.530 4.316 -0.786 RESID 872 (S): CA 59.184 59.184 59.187 -0.003 RESID 872 (S): CB 63.286 63.286 64.206 -0.920 RESID 872 (S): H 7.487 7.487 7.574 -0.087 RESID 873 (V): N 113.588 113.588 115.218 -1.630 RESID 873 (V): HA 4.753 4.753 4.595 0.158 RESID 873 (V): CA 58.068 58.068 58.155 -0.087 RESID 873 (V): CB 32.917 32.917 33.637 -0.720 RESID 873 (V): H 6.411 6.411 7.853 -1.442 RESID 874 (P): HA 4.330 4.330 4.532 -0.202 RESID 874 (P): CA 64.310 64.310 63.467 0.843 RESID 874 (P): CB 31.623 31.623 29.925 1.698 RESID 875 (G): N 112.109 112.109 107.542 4.567 RESID 875 (G): CA 45.492 45.492 45.996 -0.504 RESID 875 (G): H 8.798 8.798 8.459 0.339 RESID 876 (A): N 120.267 120.267 123.902 -3.635 RESID 876 (A): HA 4.137 4.137 5.476 -1.339 RESID 876 (A): CA 53.263 53.263 50.552 2.711 RESID 876 (A): CB 20.554 20.554 21.370 -0.816 RESID 876 (A): H 7.762 7.762 7.689 0.073 RESID 877 (L): N 125.696 125.696 122.414 3.282 RESID 877 (L): HA 4.804 4.804 5.112 -0.308 RESID 877 (L): CA 54.292 54.292 53.968 0.324 RESID 877 (L): CB 44.841 44.841 46.791 -1.950 RESID 877 (L): H 9.598 9.598 9.352 0.246 RESID 878 (D): N 119.836 119.836 122.249 -2.413 RESID 878 (D): HA 4.919 4.919 5.077 -0.158 RESID 878 (D): CA 52.130 52.130 53.143 -1.013 RESID 878 (D): CB 40.798 40.798 42.700 -1.902 RESID 878 (D): H 9.028 9.028 8.840 0.188 RESID 879 (Y): N 126.600 126.600 122.861 3.739 RESID 879 (Y): HA 4.618 4.618 4.475 0.143 RESID 879 (Y): CA 59.557 59.557 59.742 -0.185 RESID 879 (Y): CB 37.524 37.524 38.455 -0.930 RESID 879 (Y): H 7.454 7.454 8.317 -0.863 RESID 880 (M): N 119.910 119.910 117.946 1.964 RESID 880 (M): HA 4.619 4.619 3.711 0.908 RESID 880 (M): CA 56.205 56.205 57.933 -1.728 RESID 880 (M): CB 32.338 32.338 32.419 -0.081 RESID 880 (M): H 7.620 7.620 7.322 0.298 RESID 881 (S): N 114.353 114.353 113.296 1.057 RESID 881 (S): HA 4.501 4.501 4.419 0.082 RESID 881 (S): CA 58.957 58.957 59.002 -0.045 RESID 881 (S): CB 64.284 64.284 63.308 0.976 RESID 881 (S): H 7.721 7.721 8.191 -0.470 RESID 882 (F): N 122.746 122.746 123.822 -1.076 RESID 882 (F): HA 4.749 4.749 4.395 0.354 RESID 882 (F): CA 59.451 59.451 60.126 -0.675 RESID 882 (F): CB 40.296 40.296 38.657 1.639 RESID 882 (F): H 7.386 7.386 7.519 -0.133 RESID 883 (S): N 120.214 120.214 113.395 6.819 RESID 883 (S): HA 4.338 4.338 3.793 0.545 RESID 883 (S): CA 57.455 57.455 60.304 -2.849 RESID 883 (S): CB 64.684 64.684 63.096 1.587 RESID 883 (S): H 7.464 7.464 8.528 -1.064 RESID 884 (T): N 110.671 110.671 111.919 -1.248 RESID 884 (T): HA 4.008 4.008 4.256 -0.248 RESID 884 (T): CA 63.367 63.367 62.562 0.805 RESID 884 (T): CB 69.088 69.088 69.866 -0.778 RESID 884 (T): H 7.993 7.993 7.617 0.376 RESID 885 (A): N 125.453 125.453 125.103 0.350 RESID 885 (A): HA 4.270 4.270 4.651 -0.381 RESID 885 (A): CA 52.160 52.160 52.162 -0.002 RESID 885 (A): CB 19.310 19.310 20.994 -1.684 RESID 885 (A): H 7.905 7.905 7.522 0.383 RESID 886 (L): N 120.791 120.791 120.968 -0.177 RESID 886 (L): HA 4.047 4.047 5.338 -1.291 RESID 886 (L): CA 55.496 55.496 52.856 2.640 RESID 886 (L): CB 42.339 42.339 43.492 -1.153 RESID 886 (L): H 8.087 8.087 8.048 0.039 RESID 887 (Y): N 121.620 121.620 119.142 2.478 RESID 887 (Y): HA 4.403 4.403 4.861 -0.458 RESID 887 (Y): CA 58.794 58.794 57.197 1.597 RESID 887 (Y): CB 38.621 38.621 39.021 -0.400 RESID 887 (Y): H 8.272 8.272 7.777 0.495 RESID 888 (G): N 112.443 112.443 110.024 2.419 RESID 888 (G): CA 45.195 45.195 45.285 -0.090 RESID 888 (G): H 8.087 8.087 7.483 0.604 RESID 889 (E): N 120.272 120.272 119.792 0.480 RESID 889 (E): HA 4.295 4.295 4.270 0.025 RESID 889 (E): CA 56.593 56.593 57.675 -1.082 RESID 889 (E): CB 30.601 30.601 30.804 -0.203 RESID 889 (E): H 7.991 7.991 8.221 -0.230 RESID 890 (S): N 116.330 116.330 115.917 0.413 RESID 890 (S): HA 4.452 4.452 4.544 -0.092 RESID 890 (S): CA 58.334 58.334 57.541 0.793 RESID 890 (S): CB 64.174 64.174 65.123 -0.949 RESID 890 (S): H 8.325 8.325 8.057 0.268 RESID 891 (D): N 122.987 122.987 121.043 1.944 RESID 891 (D): HA 4.652 4.652 4.741 -0.089 RESID 891 (D): CA 54.534 54.534 54.073 0.461 RESID 891 (D): CB 40.981 40.981 40.731 0.250 RESID 891 (D): H 8.387 8.387 8.458 -0.071 N HA C CA CB H RESID 744 (S): 0.582 -0.264 ----- 0.251 0.357 0.458 RESID 745 (Q): -0.259 -0.100 ----- -0.534 -0.194 0.065 RESID 746 (E): -0.157 -0.044 ----- 0.595 0.391 -0.053 RESID 747 (Q): 1.363 -0.186 ----- -0.648 0.544 -0.398 RESID 748 (M): 0.948 -0.255 ----- -0.939 -1.610 0.040 RESID 749 (N): -1.538 0.028 ----- -0.866 -0.591 0.145 RESID 750 (E): 2.925 0.077 ----- 0.542 0.438 -0.247 RESID 751 (F): -0.639 0.590 ----- -3.711 -1.446 0.572 RESID 752 (R): 0.818 -0.340 ----- -2.850 0.139 0.608 RESID 753 (A): -1.653 0.007 ----- 0.235 -0.132 -0.348 RESID 754 (S): 0.400 0.116 ----- 1.558 -0.192 -0.183 RESID 755 (F): 0.154 -0.335 ----- 1.856 1.215 0.608 RESID 756 (N): -3.480 0.726 ----- 0.451 -0.561 0.668 RESID 757 (H): 0.525 -0.179 ----- -0.271 -0.205 -0.193 RESID 758 (F): -3.560 -0.465 ----- 0.155 0.297 -1.021 RESID 759 (D): 1.866 -0.149 ----- 0.167 -0.641 -0.968 RESID 760 (R): 0.969 0.107 ----- 2.499 0.476 0.056 RESID 761 (D): -2.603 -0.068 ----- -1.414 -1.692 0.769 RESID 762 (H): 0.656 -0.242 ----- -0.405 -0.556 0.130 RESID 763 (S): 2.753 0.015 ----- 0.075 0.283 1.395 RESID 764 (G): 5.248 ----- ----- 0.220 ----- 1.617 RESID 765 (T): -0.902 -0.092 ----- -1.319 0.723 0.051 RESID 766 (L): -0.530 0.168 ----- -0.436 -1.551 0.069 RESID 767 (G): 1.412 ----- ----- 0.654 ----- 0.336 RESID 768 (P): ----- -0.149 ----- 1.516 0.011 ----- RESID 769 (E): -4.557 -0.049 ----- 0.013 -0.176 0.005 RESID 770 (E): 0.928 -0.139 ----- -0.168 0.927 -0.764 RESID 771 (F): 0.442 0.158 ----- -0.728 -0.173 0.505 RESID 772 (K): -0.144 -0.736 ----- 0.921 -0.578 0.662 RESID 773 (A): -2.620 -0.311 ----- 0.517 -0.391 -0.737 RESID 774 (C): 4.976 0.320 ----- 0.492 -0.328 0.095 RESID 775 (L): 0.276 0.212 ----- 0.949 -0.700 1.346 RESID 776 (I): 2.948 0.108 ----- 0.846 0.759 0.715 RESID 777 (S): 5.454 0.178 ----- 1.327 0.305 0.048 RESID 778 (L): 5.847 0.298 ----- 0.232 -0.516 0.011 RESID 779 (G): 1.698 ----- ----- 0.613 ----- 0.398 RESID 780 (Y): 2.407 -0.372 ----- 2.382 -1.353 0.456 RESID 781 (D): -1.636 -0.063 ----- -0.121 0.659 -0.277 RESID 782 (I): 2.010 -0.041 ----- -1.086 0.588 -0.511 RESID 783 (G): 1.448 ----- ----- -0.151 ----- -0.676 RESID 784 (N): 1.349 0.573 ----- -2.266 -0.605 0.108 RESID 785 (D): 0.958 -0.031 ----- -0.754 -1.604 -0.234 RESID 786 (P): ----- -0.025 ----- 0.975 -0.155 ----- RESID 787 (Q): -0.471 -0.137 ----- 1.433 0.107 -0.264 RESID 788 (G): 3.240 ----- ----- 0.305 ----- 0.225 RESID 789 (E): -0.326 -0.005 ----- 0.171 0.537 0.188 RESID 790 (A): 2.033 0.124 ----- -0.153 -0.557 0.392 RESID 791 (E): 4.748 0.564 ----- 0.742 -1.098 0.546 RESID 792 (F): -2.124 0.007 ----- 0.778 -0.663 0.199 RESID 793 (A): -2.187 0.294 ----- -0.379 -0.522 -0.208 RESID 794 (R): 5.399 -0.157 ----- 1.548 0.323 0.703 RESID 795 (I): 0.139 -0.212 ----- 1.163 0.320 0.621 RESID 796 (M): 1.040 0.266 ----- -2.872 -2.271 0.307 RESID 797 (S): -0.065 -0.084 ----- -0.559 0.052 0.190 RESID 798 (I): 0.728 -0.200 ----- 0.150 0.073 -0.314 RESID 799 (V): -2.131 0.162 ----- 0.324 0.491 0.043 RESID 800 (D): 0.813 0.179 ----- 0.452 -0.797 0.667 RESID 801 (P): ----- -0.163 ----- 1.348 -0.373 ----- RESID 802 (N): -0.006 0.122 ----- -0.077 -0.004 0.668 RESID 803 (R): 3.044 -0.302 ----- 0.293 -0.594 0.357 RESID 804 (L): 4.339 -0.270 ----- 0.802 1.989 2.226 RESID 805 (G): 3.159 ----- ----- -0.517 ----- 2.142 RESID 806 (V): -1.148 -0.393 ----- 0.171 1.110 -1.281 RESID 807 (V): 1.748 -0.215 ----- 1.035 -1.659 0.257 RESID 808 (T): -3.729 0.077 ----- 3.002 -1.048 -0.463 RESID 809 (F): -3.457 -0.988 ----- -0.823 -0.733 0.197 RESID 810 (Q): -1.447 -0.101 ----- 0.623 0.368 0.509 RESID 811 (A): -1.409 0.142 ----- 0.531 0.545 0.144 RESID 812 (F): 3.039 0.366 ----- 1.124 0.360 0.449 RESID 813 (I): 1.871 0.481 ----- -0.633 0.072 1.855 RESID 814 (D): 3.681 0.017 ----- 0.806 -0.429 1.103 RESID 815 (F): 5.032 -0.303 ----- 2.466 1.400 0.922 RESID 816 (M): -4.911 -0.427 ----- -2.145 -0.591 0.950 RESID 817 (S): -0.331 0.116 ----- -0.659 0.621 0.315 RESID 818 (R): 1.416 -0.080 ----- -1.451 -0.119 -0.637 RESID 819 (E): 0.515 -0.185 ----- -0.809 0.620 -0.484 RESID 820 (T): -2.030 -0.160 ----- 2.254 1.754 -0.232 RESID 821 (A): 2.199 0.088 ----- -1.065 0.574 0.602 RESID 822 (D): 2.701 -0.171 ----- 0.439 -1.230 0.165 RESID 823 (T): -0.777 -0.201 ----- 0.994 -0.351 0.044 RESID 824 (D): -0.969 -0.302 ----- 1.954 -2.206 0.269 RESID 825 (T): 1.315 0.201 ----- -2.404 0.979 -0.286 RESID 826 (A): 0.694 0.105 ----- -0.160 0.297 0.323 RESID 827 (D): -0.624 0.136 ----- -1.247 0.098 0.242 RESID 828 (Q): 2.231 0.197 ----- -1.105 -0.019 0.436 RESID 829 (V): 0.936 -0.191 ----- 0.504 0.349 0.525 RESID 830 (M): -1.355 -0.412 ----- -1.087 -0.453 -0.180 RESID 831 (A): 0.107 0.081 ----- -0.420 0.023 -0.742 RESID 832 (S): -0.292 0.181 ----- -0.982 -0.032 0.214 RESID 833 (F): 2.070 0.032 ----- -0.712 -0.094 0.786 RESID 834 (K): -1.819 -0.399 ----- 0.374 0.056 -0.041 RESID 835 (I): 0.754 -0.010 ----- -0.812 -0.326 -0.037 RESID 836 (L): 4.852 -0.340 ----- 0.582 0.354 0.475 RESID 837 (A): -0.611 -0.500 ----- 2.334 1.014 -0.140 RESID 838 (G): -1.406 ----- ----- 0.247 ----- -0.148 RESID 839 (D): 3.668 -0.080 ----- -1.151 -0.273 0.213 RESID 840 (K): 0.241 -0.416 ----- 1.414 -1.621 -0.236 RESID 841 (N): -0.100 -0.270 ----- 0.662 0.088 -0.305 RESID 842 (Y): -1.459 0.191 ----- -2.048 1.187 -0.660 RESID 843 (I): -3.789 0.436 ----- 0.709 0.858 -0.499 RESID 844 (T): 0.966 0.250 ----- 0.459 0.562 1.330 RESID 845 (M): 0.147 -0.182 ----- -0.316 0.907 0.043 RESID 846 (D): -1.322 -0.082 ----- 0.489 -0.106 -0.159 RESID 847 (E): 1.901 -0.279 ----- 1.427 -0.191 0.309 RESID 848 (L): 0.431 -0.328 ----- 0.485 1.236 -0.181 RESID 849 (R): -3.728 -0.156 ----- 0.202 0.359 -0.147 RESID 850 (R): -0.450 -0.054 ----- 0.011 1.193 -0.293 RESID 851 (E): -3.681 0.112 ----- -1.081 1.055 -0.062 RESID 852 (L): -1.151 0.057 ----- 0.089 0.747 0.266 RESID 854 (P): ----- -0.199 ----- 4.225 0.136 ----- RESID 855 (D): -3.426 0.081 ----- -0.379 -0.806 0.191 RESID 856 (Q): 3.025 0.266 ----- -0.137 1.528 -0.955 RESID 857 (A): 0.912 -0.182 ----- 0.532 -0.253 0.670 RESID 858 (E): -5.588 -0.024 ----- -0.648 -0.987 0.429 RESID 859 (Y): 1.697 -0.163 ----- -0.114 0.733 -1.280 RESID 860 (C): -3.813 0.157 ----- 0.198 0.024 0.089 RESID 861 (I): -1.022 -0.146 ----- 0.184 0.886 0.220 RESID 862 (A): -1.886 0.169 ----- -0.653 0.339 -0.688 RESID 863 (R): 2.164 0.188 ----- 1.457 -0.242 -0.229 RESID 864 (M): -2.314 0.623 ----- -1.356 4.044 -0.566 RESID 865 (A): -4.087 -0.960 ----- -0.708 0.123 0.144 RESID 866 (P): ----- -0.026 ----- 0.245 -0.315 ----- RESID 867 (Y): -1.756 -0.444 ----- -1.146 2.844 -0.019 RESID 869 (G): -3.791 ----- ----- 2.542 ----- -1.371 RESID 870 (P): ----- -0.017 ----- 0.302 -0.410 ----- RESID 871 (D): -3.229 -0.265 ----- -0.993 -1.739 1.104 RESID 872 (S): -3.138 -0.786 ----- -0.003 -0.920 -0.087 RESID 873 (V): -1.630 0.158 ----- -0.087 -0.720 -1.442 RESID 874 (P): ----- -0.202 ----- 0.843 1.698 ----- RESID 875 (G): 4.567 ----- ----- -0.504 ----- 0.339 RESID 876 (A): -3.635 -1.339 ----- 2.711 -0.816 0.073 RESID 877 (L): 3.282 -0.308 ----- 0.324 -1.950 0.246 RESID 878 (D): -2.413 -0.158 ----- -1.013 -1.902 0.188 RESID 879 (Y): 3.739 0.143 ----- -0.185 -0.930 -0.863 RESID 880 (M): 1.964 0.908 ----- -1.728 -0.081 0.298 RESID 881 (S): 1.057 0.082 ----- -0.045 0.976 -0.470 RESID 882 (F): -1.076 0.354 ----- -0.675 1.639 -0.133 RESID 883 (S): 6.819 0.545 ----- -2.849 1.587 -1.064 RESID 884 (T): -1.248 -0.248 ----- 0.805 -0.778 0.376 RESID 885 (A): 0.350 -0.381 ----- -0.002 -1.684 0.383 RESID 886 (L): -0.177 -1.291 ----- 2.640 -1.153 0.039 RESID 887 (Y): 2.478 -0.458 ----- 1.597 -0.400 0.495 RESID 888 (G): 2.419 ----- ----- -0.090 ----- 0.604 RESID 889 (E): 0.480 0.025 ----- -1.082 -0.203 -0.230 RESID 890 (S): 0.413 -0.092 ----- 0.793 -0.949 0.268 RESID 891 (D): 1.944 -0.089 ----- 0.461 0.250 -0.071 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 140 Average Difference: -0.258 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 157 Average Difference: 0.046 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 147 Average Difference: -0.100 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 137 Average Difference: 0.026 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 140 Average Difference: -0.118 +/- 0.619 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 126.007 -3.922 RESID 743 (I): HA 4.356 4.356 4.063 0.293 RESID 743 (I): CA 60.624 60.624 61.767 -1.143 RESID 743 (I): CB 39.023 39.023 39.109 -0.086 RESID 743 (I): H 8.122 8.122 8.273 -0.151 RESID 744 (S): N 123.378 123.378 122.560 0.818 RESID 744 (S): HA 4.472 4.472 4.615 -0.143 RESID 744 (S): CA 57.581 57.581 57.481 0.100 RESID 744 (S): CB 65.276 65.276 64.260 1.016 RESID 744 (S): H 8.844 8.844 8.339 0.505 RESID 745 (Q): N 121.612 121.612 121.958 -0.346 RESID 745 (Q): HA 3.978 3.978 4.061 -0.083 RESID 745 (Q): CA 58.887 58.887 59.197 -0.310 RESID 745 (Q): CB 28.526 28.526 28.541 -0.015 RESID 745 (Q): H 9.035 9.035 8.927 0.108 RESID 746 (E): N 118.618 118.618 117.628 0.990 RESID 746 (E): HA 4.034 4.034 4.134 -0.100 RESID 746 (E): CA 60.297 60.297 58.846 1.452 RESID 746 (E): CB 28.944 28.944 28.765 0.179 RESID 746 (E): H 8.718 8.718 8.758 -0.040 RESID 747 (Q): N 120.436 120.436 119.653 0.783 RESID 747 (Q): HA 3.824 3.824 4.066 -0.242 RESID 747 (Q): CA 58.504 58.504 58.623 -0.119 RESID 747 (Q): CB 28.955 28.955 28.921 0.034 RESID 747 (Q): H 7.821 7.821 7.348 0.473 RESID 748 (M): N 119.174 119.174 117.757 1.417 RESID 748 (M): HA 4.228 4.228 4.494 -0.266 RESID 748 (M): CA 58.305 58.305 59.324 -1.019 RESID 748 (M): CB 30.922 30.922 32.178 -1.256 RESID 748 (M): H 8.477 8.477 8.469 0.008 RESID 749 (N): N 117.610 117.610 119.410 -1.800 RESID 749 (N): HA 4.505 4.505 4.441 0.064 RESID 749 (N): CA 55.962 55.962 56.793 -0.831 RESID 749 (N): CB 37.905 37.905 38.389 -0.484 RESID 749 (N): H 8.302 8.302 7.990 0.312 RESID 750 (E): N 122.737 122.737 119.783 2.954 RESID 750 (E): HA 4.246 4.246 4.122 0.124 RESID 750 (E): CA 59.525 59.525 58.916 0.609 RESID 750 (E): CB 29.409 29.409 29.026 0.383 RESID 750 (E): H 7.789 7.789 7.710 0.079 RESID 751 (F): N 120.358 120.358 121.381 -1.023 RESID 751 (F): HA 4.978 4.978 4.360 0.618 RESID 751 (F): CA 58.643 58.643 62.473 -3.830 RESID 751 (F): CB 37.478 37.478 38.896 -1.418 RESID 751 (F): H 8.772 8.772 8.444 0.328 RESID 752 (R): N 120.173 120.173 119.270 0.903 RESID 752 (R): HA 4.147 4.147 4.381 -0.234 RESID 752 (R): CA 56.801 56.801 59.744 -2.943 RESID 752 (R): CB 30.362 30.362 30.115 0.247 RESID 752 (R): H 8.990 8.990 8.680 0.310 RESID 753 (A): N 120.965 120.965 122.489 -1.524 RESID 753 (A): HA 4.255 4.255 4.213 0.042 RESID 753 (A): CA 55.425 55.425 55.139 0.286 RESID 753 (A): CB 18.012 18.012 18.134 -0.122 RESID 753 (A): H 8.136 8.136 8.370 -0.234 RESID 754 (S): N 115.350 115.350 115.759 -0.409 RESID 754 (S): HA 4.451 4.451 4.346 0.105 RESID 754 (S): CA 63.045 63.045 61.833 1.212 RESID 754 (S): CB 63.111 63.111 63.467 -0.356 RESID 754 (S): H 8.366 8.366 8.508 -0.142 RESID 755 (F): N 121.902 121.902 122.801 -0.899 RESID 755 (F): HA 3.986 3.986 4.320 -0.334 RESID 755 (F): CA 62.353 62.353 60.634 1.719 RESID 755 (F): CB 40.165 40.165 39.110 1.055 RESID 755 (F): H 8.498 8.498 8.309 0.189 RESID 756 (N): N 114.071 114.071 117.669 -3.598 RESID 756 (N): HA 4.530 4.530 3.748 0.782 RESID 756 (N): CA 55.804 55.804 55.305 0.499 RESID 756 (N): CB 37.933 37.933 38.483 -0.550 RESID 756 (N): H 8.722 8.722 8.105 0.617 RESID 757 (H): N 119.524 119.524 119.556 -0.032 RESID 757 (H): HA 4.122 4.122 4.290 -0.168 RESID 757 (H): CA 59.470 59.470 59.333 0.137 RESID 757 (H): CB 30.047 30.047 29.973 0.075 RESID 757 (H): H 8.027 8.027 8.141 -0.114 RESID 758 (F): N 113.439 113.439 115.532 -2.093 RESID 758 (F): HA 4.107 4.107 4.374 -0.267 RESID 758 (F): CA 60.068 60.068 60.210 -0.142 RESID 758 (F): CB 39.988 39.988 39.541 0.447 RESID 758 (F): H 7.322 7.322 8.169 -0.847 RESID 759 (D): N 121.632 121.632 119.545 2.087 RESID 759 (D): HA 4.616 4.616 4.789 -0.173 RESID 759 (D): CA 52.608 52.608 52.540 0.068 RESID 759 (D): CB 38.681 38.681 39.080 -0.399 RESID 759 (D): H 7.439 7.439 8.398 -0.959 RESID 760 (R): N 123.429 123.429 122.213 1.216 RESID 760 (R): HA 3.825 3.825 4.191 -0.366 RESID 760 (R): CA 58.631 58.631 57.728 0.903 RESID 760 (R): CB 30.073 30.073 30.292 -0.219 RESID 760 (R): H 7.797 7.797 7.850 -0.053 RESID 761 (D): N 115.027 115.027 118.363 -3.336 RESID 761 (D): HA 4.481 4.481 4.468 0.013 RESID 761 (D): CA 52.478 52.478 52.949 -0.471 RESID 761 (D): CB 39.500 39.500 40.499 -0.999 RESID 761 (D): H 8.470 8.470 7.876 0.594 RESID 762 (H): N 117.442 117.442 113.978 3.464 RESID 762 (H): HA 4.237 4.237 4.411 -0.174 RESID 762 (H): CA 56.493 56.493 56.187 0.306 RESID 762 (H): CB 26.581 26.581 26.679 -0.098 RESID 762 (H): H 7.716 7.716 7.807 -0.091 RESID 763 (S): N 117.624 117.624 115.580 2.044 RESID 763 (S): HA 4.441 4.441 4.387 0.054 RESID 763 (S): CA 59.706 59.706 59.593 0.113 RESID 763 (S): CB 65.228 65.228 64.420 0.808 RESID 763 (S): H 9.708 9.708 8.221 1.487 RESID 764 (G): N 117.320 117.320 109.629 7.691 RESID 764 (G): CA 45.759 45.759 45.724 0.035 RESID 764 (G): H 11.185 11.185 9.343 1.842 RESID 765 (T): N 110.392 110.392 111.589 -1.197 RESID 765 (T): HA 5.197 5.197 5.219 -0.022 RESID 765 (T): CA 59.125 59.125 60.637 -1.512 RESID 765 (T): CB 73.022 73.022 72.024 0.998 RESID 765 (T): H 7.972 7.972 7.588 0.384 RESID 766 (L): N 117.658 117.658 119.593 -1.935 RESID 766 (L): HA 4.824 4.824 4.736 0.088 RESID 766 (L): CA 52.752 52.752 53.042 -0.290 RESID 766 (L): CB 45.213 45.213 46.629 -1.416 RESID 766 (L): H 8.589 8.589 8.404 0.185 RESID 767 (G): N 108.644 108.644 107.383 1.261 RESID 767 (G): CA 43.936 43.936 43.693 0.243 RESID 767 (G): H 8.601 8.601 8.557 0.044 RESID 768 (P): HA 4.281 4.281 4.410 -0.129 RESID 768 (P): CA 66.873 66.873 65.389 1.484 RESID 768 (P): CB 32.191 32.191 32.159 0.032 RESID 769 (E): N 115.170 115.170 119.581 -4.411 RESID 769 (E): HA 3.932 3.932 3.870 0.062 RESID 769 (E): CA 59.773 59.773 59.402 0.371 RESID 769 (E): CB 28.828 28.828 29.115 -0.287 RESID 769 (E): H 8.649 8.649 8.794 -0.145 RESID 770 (E): N 121.294 121.294 120.846 0.448 RESID 770 (E): HA 4.113 4.113 4.197 -0.084 RESID 770 (E): CA 59.618 59.618 59.340 0.278 RESID 770 (E): CB 30.303 30.303 29.099 1.204 RESID 770 (E): H 7.846 7.846 8.158 -0.312 RESID 771 (F): N 119.292 119.292 118.624 0.668 RESID 771 (F): HA 4.242 4.242 4.130 0.112 RESID 771 (F): CA 59.104 59.104 59.566 -0.463 RESID 771 (F): CB 38.726 38.726 38.826 -0.100 RESID 771 (F): H 8.876 8.876 8.614 0.262 RESID 772 (K): N 120.139 120.139 120.470 -0.331 RESID 772 (K): HA 3.176 3.176 3.960 -0.784 RESID 772 (K): CA 60.485 60.485 59.432 1.053 RESID 772 (K): CB 31.684 31.684 32.281 -0.597 RESID 772 (K): H 8.404 8.404 7.605 0.799 RESID 773 (A): N 118.856 118.856 121.770 -2.914 RESID 773 (A): HA 3.792 3.792 4.163 -0.371 RESID 773 (A): CA 54.967 54.967 54.399 0.568 RESID 773 (A): CB 17.946 17.946 18.358 -0.412 RESID 773 (A): H 7.180 7.180 8.082 -0.902 RESID 774 (C): N 121.600 121.600 116.830 4.770 RESID 774 (C): HA 3.186 3.186 2.793 0.393 RESID 774 (C): CA 61.579 61.579 61.862 -0.283 RESID 774 (C): CB 26.030 26.030 26.589 -0.559 RESID 774 (C): H 7.731 7.731 7.476 0.255 RESID 775 (L): N 120.029 120.029 119.289 0.740 RESID 775 (L): HA 3.839 3.839 3.667 0.172 RESID 775 (L): CA 58.349 58.349 57.292 1.057 RESID 775 (L): CB 40.528 40.528 41.168 -0.640 RESID 775 (L): H 8.353 8.353 7.039 1.314 RESID 776 (I): N 121.900 121.900 118.385 3.515 RESID 776 (I): HA 4.229 4.229 4.154 0.075 RESID 776 (I): CA 65.523 65.523 64.384 1.139 RESID 776 (I): CB 38.261 38.261 37.574 0.688 RESID 776 (I): H 8.405 8.405 7.327 1.078 RESID 777 (S): N 119.490 119.490 116.588 2.902 RESID 777 (S): HA 4.435 4.435 4.300 0.135 RESID 777 (S): CA 61.843 61.843 61.270 0.573 RESID 777 (S): CB 62.953 62.953 62.977 -0.025 RESID 777 (S): H 8.144 8.144 7.844 0.300 RESID 778 (L): N 122.142 122.142 119.550 2.592 RESID 778 (L): HA 4.642 4.642 4.558 0.084 RESID 778 (L): CA 55.077 55.077 55.215 -0.138 RESID 778 (L): CB 42.620 42.620 42.866 -0.246 RESID 778 (L): H 7.644 7.644 7.815 -0.171 RESID 779 (G): N 106.613 106.613 105.867 0.746 RESID 779 (G): CA 45.150 45.150 44.560 0.590 RESID 779 (G): H 7.982 7.982 7.667 0.315 RESID 780 (Y): N 121.620 121.620 120.332 1.288 RESID 780 (Y): HA 4.165 4.165 4.545 -0.380 RESID 780 (Y): CA 59.373 59.373 57.099 2.275 RESID 780 (Y): CB 38.394 38.394 39.526 -1.133 RESID 780 (Y): H 8.174 8.174 7.771 0.403 RESID 781 (D): N 124.225 124.225 123.279 0.946 RESID 781 (D): HA 4.689 4.689 4.666 0.023 RESID 781 (D): CA 53.565 53.565 53.488 0.077 RESID 781 (D): CB 40.115 40.115 39.279 0.836 RESID 781 (D): H 8.650 8.650 8.817 -0.167 RESID 782 (I): N 123.492 123.492 120.895 2.597 RESID 782 (I): HA 4.249 4.249 4.225 0.024 RESID 782 (I): CA 59.490 59.490 60.974 -1.484 RESID 782 (I): CB 38.425 38.425 37.198 1.227 RESID 782 (I): H 7.300 7.300 7.300 -0.000 RESID 783 (G): N 113.404 113.404 113.541 -0.137 RESID 783 (G): CA 44.630 44.630 44.882 -0.252 RESID 783 (G): H 8.345 8.345 8.751 -0.406 RESID 784 (N): N 119.115 119.115 115.969 3.146 RESID 784 (N): HA 4.928 4.928 4.196 0.732 RESID 784 (N): CA 52.055 52.055 53.914 -1.859 RESID 784 (N): CB 37.467 37.467 37.489 -0.022 RESID 784 (N): H 8.476 8.476 8.490 -0.014 RESID 785 (D): N 119.675 119.675 119.065 0.610 RESID 785 (D): HA 4.820 4.820 4.721 0.099 RESID 785 (D): CA 52.365 52.365 53.165 -0.800 RESID 785 (D): CB 39.736 39.736 40.986 -1.250 RESID 785 (D): H 8.081 8.081 7.904 0.177 RESID 786 (P): HA 4.306 4.306 4.314 -0.008 RESID 786 (P): CA 66.213 66.213 65.274 0.939 RESID 786 (P): CB 31.980 31.980 32.124 -0.144 RESID 787 (Q): N 118.154 118.154 118.623 -0.469 RESID 787 (Q): HA 4.178 4.178 4.320 -0.142 RESID 787 (Q): CA 59.433 59.433 58.447 0.987 RESID 787 (Q): CB 27.668 27.668 27.520 0.148 RESID 787 (Q): H 8.413 8.413 8.587 -0.174 RESID 788 (G): N 113.343 113.343 109.679 3.664 RESID 788 (G): CA 47.451 47.451 46.557 0.894 RESID 788 (G): H 8.644 8.644 8.425 0.219 RESID 789 (E): N 121.232 121.232 121.922 -0.690 RESID 789 (E): HA 4.161 4.161 4.112 0.049 RESID 789 (E): CA 59.433 59.433 59.747 -0.314 RESID 789 (E): CB 29.641 29.641 29.501 0.140 RESID 789 (E): H 8.539 8.539 8.655 -0.116 RESID 790 (A): N 122.805 122.805 121.054 1.751 RESID 790 (A): HA 4.273 4.273 4.160 0.113 RESID 790 (A): CA 54.948 54.948 55.062 -0.114 RESID 790 (A): CB 17.901 17.901 18.422 -0.521 RESID 790 (A): H 8.035 8.035 7.626 0.409 RESID 791 (E): N 122.504 122.504 117.494 5.010 RESID 791 (E): HA 4.749 4.749 4.184 0.565 RESID 791 (E): CA 58.467 58.467 57.542 0.925 RESID 791 (E): CB 28.579 28.579 29.773 -1.194 RESID 791 (E): H 8.309 8.309 7.723 0.586 RESID 792 (F): N 119.966 119.966 122.342 -2.376 RESID 792 (F): HA 4.198 4.198 4.246 -0.048 RESID 792 (F): CA 61.619 61.619 60.644 0.975 RESID 792 (F): CB 38.465 38.465 39.201 -0.736 RESID 792 (F): H 8.835 8.835 8.478 0.357 RESID 793 (A): N 119.978 119.978 122.100 -2.122 RESID 793 (A): HA 3.906 3.906 3.596 0.310 RESID 793 (A): CA 55.020 55.020 55.125 -0.105 RESID 793 (A): CB 17.636 17.636 18.149 -0.513 RESID 793 (A): H 8.147 8.147 8.414 -0.267 RESID 794 (R): N 121.286 121.286 115.555 5.731 RESID 794 (R): HA 3.937 3.937 4.118 -0.181 RESID 794 (R): CA 59.636 59.636 57.940 1.696 RESID 794 (R): CB 30.257 30.257 29.839 0.418 RESID 794 (R): H 7.953 7.953 7.757 0.196 RESID 795 (I): N 121.594 121.594 121.026 0.568 RESID 795 (I): HA 3.311 3.311 3.498 -0.187 RESID 795 (I): CA 66.176 66.176 64.635 1.541 RESID 795 (I): CB 38.334 38.334 38.041 0.293 RESID 795 (I): H 8.091 8.091 7.197 0.894 RESID 796 (M): N 118.593 118.593 117.346 1.247 RESID 796 (M): HA 4.266 4.266 4.027 0.239 RESID 796 (M): CA 56.204 56.204 59.046 -2.842 RESID 796 (M): CB 29.453 29.453 31.708 -2.255 RESID 796 (M): H 8.543 8.543 8.131 0.412 RESID 797 (S): N 114.792 114.792 114.184 0.608 RESID 797 (S): HA 4.131 4.131 4.284 -0.153 RESID 797 (S): CA 61.233 61.233 61.249 -0.016 RESID 797 (S): CB 63.017 63.017 62.958 0.059 RESID 797 (S): H 7.740 7.740 7.690 0.050 RESID 798 (I): N 121.041 121.041 119.542 1.499 RESID 798 (I): HA 3.869 3.869 4.084 -0.215 RESID 798 (I): CA 63.939 63.939 63.456 0.483 RESID 798 (I): CB 38.891 38.891 38.985 -0.094 RESID 798 (I): H 7.352 7.352 7.658 -0.306 RESID 799 (V): N 110.418 110.418 111.902 -1.484 RESID 799 (V): HA 4.211 4.211 4.033 0.178 RESID 799 (V): CA 63.184 63.184 63.191 -0.007 RESID 799 (V): CB 32.410 32.410 32.118 0.292 RESID 799 (V): H 7.806 7.806 7.793 0.013 RESID 800 (D): N 119.703 119.703 119.061 0.642 RESID 800 (D): HA 5.257 5.257 5.014 0.243 RESID 800 (D): CA 51.735 51.735 51.699 0.036 RESID 800 (D): CB 41.334 41.334 41.712 -0.378 RESID 800 (D): H 8.124 8.124 7.579 0.545 RESID 801 (P): HA 4.360 4.360 4.512 -0.152 RESID 801 (P): CA 65.035 65.035 63.971 1.064 RESID 801 (P): CB 31.897 31.897 32.224 -0.327 RESID 802 (N): N 115.156 115.156 116.200 -1.044 RESID 802 (N): HA 4.779 4.779 4.644 0.135 RESID 802 (N): CA 53.228 53.228 53.450 -0.223 RESID 802 (N): CB 38.214 38.214 38.679 -0.465 RESID 802 (N): H 8.967 8.967 7.910 1.057 RESID 803 (R): N 117.568 117.568 115.666 1.902 RESID 803 (R): HA 3.849 3.849 4.105 -0.256 RESID 803 (R): CA 56.976 56.976 56.664 0.312 RESID 803 (R): CB 26.440 26.440 27.026 -0.586 RESID 803 (R): H 8.013 8.013 7.892 0.121 RESID 804 (L): N 122.899 122.899 119.950 2.949 RESID 804 (L): HA 4.212 4.212 4.168 0.044 RESID 804 (L): CA 56.161 56.161 55.905 0.256 RESID 804 (L): CB 42.888 42.888 42.312 0.576 RESID 804 (L): H 10.338 10.338 8.800 1.538 RESID 805 (G): N 110.909 110.909 106.723 4.186 RESID 805 (G): CA 45.281 45.281 45.409 -0.128 RESID 805 (G): H 10.955 10.955 9.003 1.952 RESID 806 (V): N 111.683 111.683 112.761 -1.078 RESID 806 (V): HA 4.583 4.583 5.169 -0.586 RESID 806 (V): CA 59.415 59.415 59.205 0.210 RESID 806 (V): CB 36.303 36.303 35.411 0.892 RESID 806 (V): H 6.806 6.806 7.401 -0.595 RESID 807 (V): N 123.649 123.649 120.387 3.262 RESID 807 (V): HA 4.186 4.186 4.464 -0.278 RESID 807 (V): CA 61.680 61.680 60.289 1.391 RESID 807 (V): CB 32.903 32.903 35.281 -2.378 RESID 807 (V): H 9.156 9.156 8.861 0.295 RESID 808 (T): N 116.404 116.404 118.754 -2.350 RESID 808 (T): HA 4.782 4.782 4.824 -0.042 RESID 808 (T): CA 62.526 62.526 60.114 2.412 RESID 808 (T): CB 69.707 69.707 71.214 -1.507 RESID 808 (T): H 7.948 7.948 8.192 -0.244 RESID 809 (F): N 121.514 121.514 123.421 -1.907 RESID 809 (F): HA 3.502 3.502 4.429 -0.927 RESID 809 (F): CA 61.778 61.778 62.424 -0.646 RESID 809 (F): CB 38.435 38.435 38.855 -0.420 RESID 809 (F): H 8.528 8.528 8.100 0.428 RESID 810 (Q): N 116.869 116.869 118.207 -1.338 RESID 810 (Q): HA 3.621 3.621 3.714 -0.093 RESID 810 (Q): CA 58.548 58.548 57.838 0.710 RESID 810 (Q): CB 28.397 28.397 27.976 0.421 RESID 810 (Q): H 8.638 8.638 8.286 0.352 RESID 811 (A): N 121.318 121.318 122.818 -1.500 RESID 811 (A): HA 4.148 4.148 4.014 0.134 RESID 811 (A): CA 55.089 55.089 54.590 0.499 RESID 811 (A): CB 19.240 19.240 18.680 0.559 RESID 811 (A): H 7.795 7.795 7.461 0.334 RESID 812 (F): N 119.498 119.498 116.275 3.223 RESID 812 (F): HA 4.177 4.177 3.926 0.251 RESID 812 (F): CA 60.497 60.497 59.361 1.136 RESID 812 (F): CB 39.026 39.026 38.689 0.337 RESID 812 (F): H 8.093 8.093 7.642 0.451 RESID 813 (I): N 119.554 119.554 117.709 1.845 RESID 813 (I): HA 3.145 3.145 2.692 0.453 RESID 813 (I): CA 62.176 62.176 62.835 -0.659 RESID 813 (I): CB 35.790 35.790 35.555 0.235 RESID 813 (I): H 8.316 8.316 6.506 1.810 RESID 814 (D): N 123.772 123.772 120.045 3.727 RESID 814 (D): HA 4.240 4.240 4.175 0.065 RESID 814 (D): CA 57.903 57.903 57.351 0.552 RESID 814 (D): CB 40.242 40.242 41.348 -1.106 RESID 814 (D): H 8.434 8.434 7.519 0.915 RESID 815 (F): N 121.079 121.079 115.871 5.208 RESID 815 (F): HA 4.173 4.173 4.568 -0.395 RESID 815 (F): CA 61.125 61.125 58.614 2.510 RESID 815 (F): CB 39.292 39.292 38.204 1.088 RESID 815 (F): H 7.904 7.904 7.029 0.875 RESID 816 (M): N 117.231 117.231 121.356 -4.125 RESID 816 (M): HA 3.864 3.864 4.243 -0.379 RESID 816 (M): CA 55.934 55.934 57.781 -1.847 RESID 816 (M): CB 30.451 30.451 30.978 -0.527 RESID 816 (M): H 8.270 8.270 7.110 1.160 RESID 817 (S): N 114.308 114.308 114.528 -0.220 RESID 817 (S): HA 4.209 4.209 4.157 0.052 RESID 817 (S): CA 60.410 60.410 60.502 -0.092 RESID 817 (S): CB 63.328 63.328 62.868 0.460 RESID 817 (S): H 8.100 8.100 7.717 0.383 RESID 818 (R): N 121.459 121.459 119.422 2.037 RESID 818 (R): HA 4.164 4.164 4.306 -0.142 RESID 818 (R): CA 57.468 57.468 56.641 0.827 RESID 818 (R): CB 30.385 30.385 30.046 0.339 RESID 818 (R): H 7.329 7.329 7.904 -0.575 RESID 819 (E): N 119.944 119.944 120.182 -0.238 RESID 819 (E): HA 4.164 4.164 4.302 -0.138 RESID 819 (E): CA 57.468 57.468 58.817 -1.349 RESID 819 (E): CB 30.526 30.526 28.881 1.645 RESID 819 (E): H 8.059 8.059 8.243 -0.184 RESID 820 (T): N 112.658 112.658 114.584 -1.926 RESID 820 (T): HA 4.309 4.309 4.125 0.184 RESID 820 (T): CA 62.191 62.191 64.328 -2.137 RESID 820 (T): CB 69.877 69.877 68.746 1.131 RESID 820 (T): H 7.789 7.789 7.829 -0.040 RESID 821 (A): N 126.145 126.145 120.717 5.428 RESID 821 (A): HA 4.332 4.332 4.063 0.269 RESID 821 (A): CA 52.816 52.816 53.298 -0.482 RESID 821 (A): CB 19.459 19.459 17.116 2.344 RESID 821 (A): H 8.003 8.003 7.951 0.052 RESID 822 (D): N 120.003 120.003 117.936 2.067 RESID 822 (D): HA 4.642 4.642 4.500 0.142 RESID 822 (D): CA 54.439 54.439 53.629 0.810 RESID 822 (D): CB 40.866 40.866 42.027 -1.161 RESID 822 (D): H 8.330 8.330 8.116 0.214 RESID 823 (T): N 114.181 114.181 111.011 3.170 RESID 823 (T): HA 4.304 4.304 4.517 -0.213 RESID 823 (T): CA 62.284 62.284 60.817 1.467 RESID 823 (T): CB 69.738 69.738 69.689 0.049 RESID 823 (T): H 8.093 8.093 8.000 0.093 RESID 824 (D): N 123.285 123.285 124.300 -1.015 RESID 824 (D): HA 4.651 4.651 4.722 -0.071 RESID 824 (D): CA 54.595 54.595 53.179 1.416 RESID 824 (D): CB 41.145 41.145 42.912 -1.767 RESID 824 (D): H 8.426 8.426 8.191 0.235 RESID 825 (T): N 114.970 114.970 113.287 1.683 RESID 825 (T): HA 4.313 4.313 4.188 0.125 RESID 825 (T): CA 62.329 62.329 64.313 -1.984 RESID 825 (T): CB 69.541 69.541 69.031 0.510 RESID 825 (T): H 8.157 8.157 8.517 -0.360 RESID 826 (A): N 124.991 124.991 123.082 1.909 RESID 826 (A): HA 4.201 4.201 4.239 -0.038 RESID 826 (A): CA 54.473 54.473 54.682 -0.209 RESID 826 (A): CB 18.696 18.696 18.401 0.295 RESID 826 (A): H 8.374 8.374 8.036 0.338 RESID 827 (D): N 117.795 117.795 119.023 -1.228 RESID 827 (D): HA 4.462 4.462 4.261 0.201 RESID 827 (D): CA 56.151 56.151 57.536 -1.385 RESID 827 (D): CB 40.929 40.929 40.844 0.085 RESID 827 (D): H 8.255 8.255 8.493 -0.238 RESID 828 (Q): N 120.646 120.646 118.974 1.672 RESID 828 (Q): HA 4.121 4.121 3.981 0.140 RESID 828 (Q): CA 57.950 57.950 58.952 -1.002 RESID 828 (Q): CB 28.586 28.586 28.770 -0.184 RESID 828 (Q): H 8.086 8.086 7.619 0.467 RESID 829 (V): N 120.933 120.933 120.322 0.611 RESID 829 (V): HA 3.551 3.551 3.592 -0.041 RESID 829 (V): CA 65.321 65.321 64.766 0.554 RESID 829 (V): CB 31.750 31.750 31.743 0.007 RESID 829 (V): H 8.048 8.048 7.399 0.649 RESID 830 (M): N 119.386 119.386 120.784 -1.398 RESID 830 (M): HA 4.030 4.030 4.443 -0.413 RESID 830 (M): CA 58.013 58.013 59.261 -1.248 RESID 830 (M): CB 32.110 32.110 32.763 -0.653 RESID 830 (M): H 8.088 8.088 8.684 -0.596 RESID 831 (A): N 121.027 121.027 120.937 0.090 RESID 831 (A): HA 4.075 4.075 3.983 0.092 RESID 831 (A): CA 54.619 54.619 55.050 -0.431 RESID 831 (A): CB 18.126 18.126 18.116 0.010 RESID 831 (A): H 7.829 7.829 8.479 -0.650 RESID 832 (S): N 114.314 114.314 115.254 -0.940 RESID 832 (S): HA 4.181 4.181 4.100 0.081 RESID 832 (S): CA 61.039 61.039 61.928 -0.889 RESID 832 (S): CB 62.671 62.671 62.860 -0.189 RESID 832 (S): H 7.711 7.711 7.376 0.335 RESID 833 (F): N 121.898 121.898 120.498 1.400 RESID 833 (F): HA 4.230 4.230 4.033 0.197 RESID 833 (F): CA 58.434 58.434 59.382 -0.948 RESID 833 (F): CB 38.249 38.249 38.060 0.188 RESID 833 (F): H 7.717 7.717 7.530 0.186 RESID 834 (K): N 118.752 118.752 119.716 -0.964 RESID 834 (K): HA 3.622 3.622 3.931 -0.309 RESID 834 (K): CA 59.425 59.425 59.276 0.149 RESID 834 (K): CB 32.184 32.184 32.192 -0.008 RESID 834 (K): H 7.844 7.844 8.308 -0.464 RESID 835 (I): N 118.528 118.528 117.679 0.849 RESID 835 (I): HA 3.770 3.770 3.793 -0.023 RESID 835 (I): CA 63.719 63.719 64.196 -0.477 RESID 835 (I): CB 37.906 37.906 38.350 -0.444 RESID 835 (I): H 7.311 7.311 7.265 0.046 RESID 836 (L): N 121.176 121.176 118.341 2.835 RESID 836 (L): HA 3.990 3.990 4.256 -0.266 RESID 836 (L): CA 57.166 57.166 56.693 0.473 RESID 836 (L): CB 42.496 42.496 41.652 0.844 RESID 836 (L): H 7.617 7.617 7.233 0.384 RESID 837 (A): N 119.189 119.189 120.612 -1.423 RESID 837 (A): HA 3.924 3.924 3.979 -0.055 RESID 837 (A): CA 53.417 53.417 53.885 -0.468 RESID 837 (A): CB 19.392 19.392 18.763 0.629 RESID 837 (A): H 8.092 8.092 8.252 -0.160 RESID 838 (G): N 106.965 106.965 108.551 -1.586 RESID 838 (G): CA 47.029 47.029 47.590 -0.561 RESID 838 (G): H 7.667 7.667 7.869 -0.202 RESID 839 (D): N 122.392 122.392 123.333 -0.941 RESID 839 (D): HA 4.517 4.517 4.689 -0.172 RESID 839 (D): CA 54.581 54.581 54.918 -0.337 RESID 839 (D): CB 40.584 40.584 40.932 -0.348 RESID 839 (D): H 8.703 8.703 8.590 0.113 RESID 840 (K): N 117.603 117.603 120.077 -2.474 RESID 840 (K): HA 4.332 4.332 4.585 -0.253 RESID 840 (K): CA 55.967 55.967 55.218 0.749 RESID 840 (K): CB 33.751 33.751 34.004 -0.253 RESID 840 (K): H 7.592 7.592 8.015 -0.423 RESID 841 (N): N 116.654 116.654 118.850 -2.196 RESID 841 (N): HA 4.642 4.642 4.706 -0.064 RESID 841 (N): CA 53.696 53.696 53.697 -0.001 RESID 841 (N): CB 39.256 39.256 38.924 0.332 RESID 841 (N): H 8.689 8.689 8.982 -0.293 RESID 842 (Y): N 112.231 112.231 113.032 -0.801 RESID 842 (Y): HA 5.013 5.013 4.822 0.191 RESID 842 (Y): CA 55.133 55.133 56.472 -1.339 RESID 842 (Y): CB 40.628 40.628 39.588 1.040 RESID 842 (Y): H 6.638 6.638 7.102 -0.464 RESID 843 (I): N 115.455 115.455 118.091 -2.636 RESID 843 (I): HA 4.800 4.800 4.242 0.558 RESID 843 (I): CA 59.462 59.462 58.849 0.613 RESID 843 (I): CB 43.469 43.469 42.520 0.949 RESID 843 (I): H 8.626 8.626 9.002 -0.376 RESID 844 (T): N 117.140 117.140 116.763 0.377 RESID 844 (T): HA 5.393 5.393 5.150 0.243 RESID 844 (T): CA 60.380 60.380 59.877 0.503 RESID 844 (T): CB 71.475 71.475 70.901 0.574 RESID 844 (T): H 9.329 9.329 7.972 1.357 RESID 845 (M): N 119.879 119.879 120.095 -0.216 RESID 845 (M): HA 3.852 3.852 3.996 -0.144 RESID 845 (M): CA 60.389 60.389 60.741 -0.352 RESID 845 (M): CB 33.110 33.110 32.210 0.900 RESID 845 (M): H 8.555 8.555 8.542 0.013 RESID 846 (D): N 116.360 116.360 118.354 -1.994 RESID 846 (D): HA 4.310 4.310 4.345 -0.035 RESID 846 (D): CA 57.489 57.489 57.234 0.255 RESID 846 (D): CB 40.672 40.672 40.717 -0.045 RESID 846 (D): H 8.375 8.375 8.364 0.011 RESID 847 (E): N 120.575 120.575 118.920 1.655 RESID 847 (E): HA 3.886 3.886 4.076 -0.190 RESID 847 (E): CA 59.754 59.754 58.970 0.784 RESID 847 (E): CB 29.757 29.757 29.976 -0.219 RESID 847 (E): H 7.852 7.852 7.739 0.113 RESID 848 (L): N 118.753 118.753 117.894 0.859 RESID 848 (L): HA 3.860 3.860 4.196 -0.336 RESID 848 (L): CA 58.683 58.683 57.942 0.741 RESID 848 (L): CB 42.524 42.524 41.334 1.190 RESID 848 (L): H 7.834 7.834 8.073 -0.239 RESID 849 (R): N 113.976 113.976 117.985 -4.009 RESID 849 (R): HA 3.960 3.960 4.107 -0.147 RESID 849 (R): CA 58.596 58.596 58.536 0.060 RESID 849 (R): CB 30.145 30.145 30.015 0.130 RESID 849 (R): H 8.055 8.055 7.700 0.355 RESID 850 (R): N 118.184 118.184 118.120 0.064 RESID 850 (R): HA 4.231 4.231 4.206 0.025 RESID 850 (R): CA 58.379 58.379 58.523 -0.144 RESID 850 (R): CB 31.113 31.113 29.880 1.233 RESID 850 (R): H 7.739 7.739 7.773 -0.034 RESID 851 (E): N 115.550 115.550 119.091 -3.541 RESID 851 (E): HA 4.380 4.380 4.283 0.097 RESID 851 (E): CA 56.994 56.994 57.992 -0.998 RESID 851 (E): CB 31.685 31.685 30.741 0.944 RESID 851 (E): H 7.591 7.591 7.631 -0.040 RESID 852 (L): N 119.170 119.170 119.963 -0.793 RESID 852 (L): HA 4.926 4.926 4.836 0.090 RESID 852 (L): CA 52.291 52.291 52.356 -0.065 RESID 852 (L): CB 42.638 42.638 41.785 0.854 RESID 852 (L): H 7.891 7.891 7.537 0.354 RESID 854 (P): HA 4.305 4.305 4.598 -0.293 RESID 854 (P): CA 66.402 66.402 62.499 3.903 RESID 854 (P): CB 32.324 32.324 32.443 -0.119 RESID 855 (D): N 114.853 114.853 118.887 -4.034 RESID 855 (D): HA 4.379 4.379 4.332 0.047 RESID 855 (D): CA 57.058 57.058 57.081 -0.023 RESID 855 (D): CB 39.239 39.239 40.060 -0.821 RESID 855 (D): H 8.796 8.796 8.636 0.160 RESID 856 (Q): N 121.513 121.513 118.495 3.018 RESID 856 (Q): HA 4.240 4.240 3.944 0.296 RESID 856 (Q): CA 58.384 58.384 58.629 -0.245 RESID 856 (Q): CB 29.343 29.343 27.908 1.435 RESID 856 (Q): H 7.471 7.471 8.414 -0.943 RESID 857 (A): N 122.821 122.821 121.765 1.056 RESID 857 (A): HA 3.830 3.830 4.036 -0.206 RESID 857 (A): CA 56.405 56.405 55.672 0.732 RESID 857 (A): CB 17.984 17.984 18.323 -0.339 RESID 857 (A): H 8.889 8.889 8.216 0.673 RESID 858 (E): N 114.091 114.091 119.379 -5.288 RESID 858 (E): HA 4.056 4.056 4.081 -0.025 RESID 858 (E): CA 58.781 58.781 59.179 -0.398 RESID 858 (E): CB 28.667 28.667 29.299 -0.631 RESID 858 (E): H 8.143 8.143 8.243 -0.100 RESID 859 (Y): N 120.670 120.670 118.984 1.686 RESID 859 (Y): HA 4.127 4.127 4.283 -0.156 RESID 859 (Y): CA 61.148 61.148 61.269 -0.121 RESID 859 (Y): CB 38.738 38.738 37.870 0.868 RESID 859 (Y): H 7.708 7.708 8.770 -1.062 RESID 860 (C): N 115.848 115.848 118.605 -2.757 RESID 860 (C): HA 4.188 4.188 4.029 0.159 RESID 860 (C): CA 64.438 64.438 63.961 0.477 RESID 860 (C): CB 27.465 27.465 27.546 -0.081 RESID 860 (C): H 8.119 8.119 7.911 0.208 RESID 861 (I): N 120.124 120.124 120.475 -0.351 RESID 861 (I): HA 3.364 3.364 3.566 -0.202 RESID 861 (I): CA 65.732 65.732 65.690 0.042 RESID 861 (I): CB 38.722 38.722 37.742 0.980 RESID 861 (I): H 8.451 8.451 8.390 0.061 RESID 862 (A): N 116.691 116.691 119.621 -2.930 RESID 862 (A): HA 4.250 4.250 4.188 0.062 RESID 862 (A): CA 53.428 53.428 53.872 -0.444 RESID 862 (A): CB 19.075 19.075 18.311 0.764 RESID 862 (A): H 7.304 7.304 8.203 -0.899 RESID 863 (R): N 117.259 117.259 115.905 1.354 RESID 863 (R): HA 4.292 4.292 4.195 0.097 RESID 863 (R): CA 56.439 56.439 55.621 0.818 RESID 863 (R): CB 31.458 31.458 31.671 -0.213 RESID 863 (R): H 7.357 7.357 7.650 -0.293 RESID 864 (M): N 117.570 117.570 120.535 -2.965 RESID 864 (M): HA 4.598 4.598 4.323 0.275 RESID 864 (M): CA 55.180 55.180 56.220 -1.040 RESID 864 (M): CB 37.428 37.428 33.810 3.618 RESID 864 (M): H 7.147 7.147 7.845 -0.698 RESID 865 (A): N 124.616 124.616 128.134 -3.518 RESID 865 (A): HA 3.933 3.933 4.869 -0.936 RESID 865 (A): CA 49.280 49.280 50.022 -0.742 RESID 865 (A): CB 18.649 18.649 18.524 0.125 RESID 865 (A): H 8.548 8.548 8.620 -0.072 RESID 866 (P): HA 4.519 4.519 4.497 0.022 RESID 866 (P): CA 62.821 62.821 62.527 0.294 RESID 866 (P): CB 31.991 31.991 32.327 -0.336 RESID 867 (Y): N 122.454 122.454 124.536 -2.082 RESID 867 (Y): HA 4.155 4.155 4.598 -0.443 RESID 867 (Y): CA 56.951 56.951 57.724 -0.773 RESID 867 (Y): CB 43.347 43.347 40.767 2.580 RESID 867 (Y): H 8.127 8.127 8.239 -0.112 RESID 869 (G): N 105.881 105.881 109.450 -3.569 RESID 869 (G): CA 45.090 45.090 42.996 2.094 RESID 869 (G): H 5.440 5.440 6.441 -1.001 RESID 870 (P): HA 4.361 4.361 4.321 0.040 RESID 870 (P): CA 64.841 64.841 64.165 0.676 RESID 870 (P): CB 31.630 31.630 32.021 -0.391 RESID 871 (D): N 116.217 116.217 119.534 -3.317 RESID 871 (D): HA 4.636 4.636 4.877 -0.241 RESID 871 (D): CA 52.950 52.950 52.355 0.595 RESID 871 (D): CB 39.150 39.150 41.113 -1.963 RESID 871 (D): H 9.263 9.263 8.051 1.212 RESID 872 (S): N 112.352 112.352 115.293 -2.941 RESID 872 (S): HA 3.530 3.530 4.415 -0.885 RESID 872 (S): CA 59.184 59.184 58.454 0.730 RESID 872 (S): CB 63.286 63.286 64.037 -0.751 RESID 872 (S): H 7.487 7.487 7.580 -0.093 RESID 873 (V): N 113.588 113.588 115.615 -2.027 RESID 873 (V): HA 4.753 4.753 4.683 0.070 RESID 873 (V): CA 58.068 58.068 58.075 -0.007 RESID 873 (V): CB 32.917 32.917 33.196 -0.279 RESID 873 (V): H 6.411 6.411 7.639 -1.228 RESID 874 (P): HA 4.330 4.330 4.351 -0.021 RESID 874 (P): CA 64.310 64.310 64.717 -0.407 RESID 874 (P): CB 31.623 31.623 31.760 -0.137 RESID 875 (G): N 112.109 112.109 105.166 6.943 RESID 875 (G): CA 45.492 45.492 44.238 1.254 RESID 875 (G): H 8.798 8.798 8.148 0.650 RESID 876 (A): N 120.267 120.267 124.245 -3.978 RESID 876 (A): HA 4.137 4.137 5.294 -1.157 RESID 876 (A): CA 53.263 53.263 50.910 2.353 RESID 876 (A): CB 20.554 20.554 20.902 -0.348 RESID 876 (A): H 7.762 7.762 7.838 -0.076 RESID 877 (L): N 125.696 125.696 122.887 2.809 RESID 877 (L): HA 4.804 4.804 5.060 -0.256 RESID 877 (L): CA 54.292 54.292 53.958 0.334 RESID 877 (L): CB 44.841 44.841 46.643 -1.802 RESID 877 (L): H 9.598 9.598 9.420 0.178 RESID 878 (D): N 119.836 119.836 122.798 -2.962 RESID 878 (D): HA 4.919 4.919 5.014 -0.095 RESID 878 (D): CA 52.130 52.130 52.885 -0.755 RESID 878 (D): CB 40.798 40.798 42.016 -1.218 RESID 878 (D): H 9.028 9.028 8.750 0.278 RESID 879 (Y): N 126.600 126.600 123.716 2.884 RESID 879 (Y): HA 4.618 4.618 4.384 0.234 RESID 879 (Y): CA 59.557 59.557 59.962 -0.405 RESID 879 (Y): CB 37.524 37.524 38.406 -0.882 RESID 879 (Y): H 7.454 7.454 8.069 -0.615 RESID 880 (M): N 119.910 119.910 116.813 3.097 RESID 880 (M): HA 4.619 4.619 3.792 0.827 RESID 880 (M): CA 56.205 56.205 56.521 -0.316 RESID 880 (M): CB 32.338 32.338 31.457 0.881 RESID 880 (M): H 7.620 7.620 7.299 0.321 RESID 881 (S): N 114.353 114.353 112.587 1.766 RESID 881 (S): HA 4.501 4.501 4.433 0.068 RESID 881 (S): CA 58.957 58.957 58.236 0.721 RESID 881 (S): CB 64.284 64.284 63.440 0.844 RESID 881 (S): H 7.721 7.721 7.840 -0.119 RESID 882 (F): N 122.746 122.746 123.550 -0.804 RESID 882 (F): HA 4.749 4.749 4.378 0.371 RESID 882 (F): CA 59.451 59.451 60.364 -0.913 RESID 882 (F): CB 40.296 40.296 38.870 1.426 RESID 882 (F): H 7.386 7.386 7.457 -0.071 RESID 883 (S): N 120.214 120.214 111.458 8.756 RESID 883 (S): HA 4.338 4.338 3.676 0.662 RESID 883 (S): CA 57.455 57.455 60.031 -2.576 RESID 883 (S): CB 64.684 64.684 63.092 1.592 RESID 883 (S): H 7.464 7.464 8.557 -1.093 RESID 884 (T): N 110.671 110.671 110.948 -0.277 RESID 884 (T): HA 4.008 4.008 4.326 -0.318 RESID 884 (T): CA 63.367 63.367 62.023 1.344 RESID 884 (T): CB 69.088 69.088 69.678 -0.590 RESID 884 (T): H 7.993 7.993 7.380 0.613 RESID 885 (A): N 125.453 125.453 125.030 0.423 RESID 885 (A): HA 4.270 4.270 4.561 -0.291 RESID 885 (A): CA 52.160 52.160 52.298 -0.138 RESID 885 (A): CB 19.310 19.310 20.250 -0.940 RESID 885 (A): H 7.905 7.905 7.300 0.605 RESID 886 (L): N 120.791 120.791 123.416 -2.625 RESID 886 (L): HA 4.047 4.047 5.127 -1.080 RESID 886 (L): CA 55.496 55.496 54.508 0.988 RESID 886 (L): CB 42.339 42.339 42.845 -0.506 RESID 886 (L): H 8.087 8.087 8.058 0.029 RESID 887 (Y): N 121.620 121.620 120.072 1.548 RESID 887 (Y): HA 4.403 4.403 4.924 -0.521 RESID 887 (Y): CA 58.794 58.794 57.391 1.403 RESID 887 (Y): CB 38.621 38.621 39.636 -1.015 RESID 887 (Y): H 8.272 8.272 7.950 0.322 RESID 888 (G): N 112.443 112.443 107.014 5.429 RESID 888 (G): CA 45.195 45.195 44.599 0.596 RESID 888 (G): H 8.087 8.087 8.091 -0.004 RESID 889 (E): N 120.272 120.272 119.072 1.200 RESID 889 (E): HA 4.295 4.295 4.562 -0.267 RESID 889 (E): CA 56.593 56.593 56.264 0.329 RESID 889 (E): CB 30.601 30.601 29.462 1.139 RESID 889 (E): H 7.991 7.991 8.080 -0.089 RESID 890 (S): N 116.330 116.330 114.887 1.443 RESID 890 (S): HA 4.452 4.452 4.501 -0.049 RESID 890 (S): CA 58.334 58.334 60.638 -2.304 RESID 890 (S): CB 64.174 64.174 63.736 0.438 RESID 890 (S): H 8.325 8.325 8.126 0.199 RESID 891 (D): N 122.987 122.987 119.416 3.571 RESID 891 (D): HA 4.652 4.652 4.886 -0.234 RESID 891 (D): CA 54.534 54.534 54.498 0.036 RESID 891 (D): CB 40.981 40.981 41.684 -0.703 RESID 891 (D): H 8.387 8.387 8.136 0.251 N HA C CA CB H RESID 744 (S): 0.818 -0.143 ----- 0.100 1.016 0.505 RESID 745 (Q): -0.346 -0.083 ----- -0.310 -0.015 0.108 RESID 746 (E): 0.990 -0.100 ----- 1.452 0.179 -0.040 RESID 747 (Q): 0.783 -0.242 ----- -0.119 0.034 0.473 RESID 748 (M): 1.417 -0.266 ----- -1.019 -1.256 0.008 RESID 749 (N): -1.800 0.064 ----- -0.831 -0.484 0.312 RESID 750 (E): 2.954 0.124 ----- 0.609 0.383 0.079 RESID 751 (F): -1.023 0.618 ----- -3.830 -1.418 0.328 RESID 752 (R): 0.903 -0.234 ----- -2.943 0.247 0.310 RESID 753 (A): -1.524 0.042 ----- 0.286 -0.122 -0.234 RESID 754 (S): -0.409 0.105 ----- 1.212 -0.356 -0.142 RESID 755 (F): -0.899 -0.334 ----- 1.719 1.055 0.189 RESID 756 (N): -3.598 0.782 ----- 0.499 -0.550 0.617 RESID 757 (H): -0.032 -0.168 ----- 0.137 0.075 -0.114 RESID 758 (F): -2.093 -0.267 ----- -0.142 0.447 -0.847 RESID 759 (D): 2.087 -0.173 ----- 0.068 -0.399 -0.959 RESID 760 (R): 1.216 -0.366 ----- 0.903 -0.219 -0.053 RESID 761 (D): -3.336 0.013 ----- -0.471 -0.999 0.594 RESID 762 (H): 3.464 -0.174 ----- 0.306 -0.098 -0.091 RESID 763 (S): 2.044 0.054 ----- 0.113 0.808 1.487 RESID 764 (G): 7.691 ----- ----- 0.035 ----- 1.842 RESID 765 (T): -1.197 -0.022 ----- -1.512 0.998 0.384 RESID 766 (L): -1.935 0.088 ----- -0.290 -1.416 0.185 RESID 767 (G): 1.261 ----- ----- 0.243 ----- 0.044 RESID 768 (P): ----- -0.129 ----- 1.484 0.032 ----- RESID 769 (E): -4.411 0.062 ----- 0.371 -0.287 -0.145 RESID 770 (E): 0.448 -0.084 ----- 0.278 1.204 -0.312 RESID 771 (F): 0.668 0.112 ----- -0.463 -0.100 0.262 RESID 772 (K): -0.331 -0.784 ----- 1.053 -0.597 0.799 RESID 773 (A): -2.914 -0.371 ----- 0.568 -0.412 -0.902 RESID 774 (C): 4.770 0.393 ----- -0.283 -0.559 0.255 RESID 775 (L): 0.740 0.172 ----- 1.057 -0.640 1.314 RESID 776 (I): 3.515 0.075 ----- 1.139 0.688 1.078 RESID 777 (S): 2.902 0.135 ----- 0.573 -0.025 0.300 RESID 778 (L): 2.592 0.084 ----- -0.138 -0.246 -0.171 RESID 779 (G): 0.746 ----- ----- 0.590 ----- 0.315 RESID 780 (Y): 1.288 -0.380 ----- 2.275 -1.133 0.403 RESID 781 (D): 0.946 0.023 ----- 0.077 0.836 -0.167 RESID 782 (I): 2.597 0.024 ----- -1.484 1.227 -0.000 RESID 783 (G): -0.137 ----- ----- -0.252 ----- -0.406 RESID 784 (N): 3.146 0.732 ----- -1.859 -0.022 -0.014 RESID 785 (D): 0.610 0.099 ----- -0.800 -1.250 0.177 RESID 786 (P): ----- -0.008 ----- 0.939 -0.144 ----- RESID 787 (Q): -0.469 -0.142 ----- 0.987 0.148 -0.174 RESID 788 (G): 3.664 ----- ----- 0.894 ----- 0.219 RESID 789 (E): -0.690 0.049 ----- -0.314 0.140 -0.116 RESID 790 (A): 1.751 0.113 ----- -0.114 -0.521 0.409 RESID 791 (E): 5.010 0.565 ----- 0.925 -1.194 0.586 RESID 792 (F): -2.376 -0.048 ----- 0.975 -0.736 0.357 RESID 793 (A): -2.122 0.310 ----- -0.105 -0.513 -0.267 RESID 794 (R): 5.731 -0.181 ----- 1.696 0.418 0.196 RESID 795 (I): 0.568 -0.187 ----- 1.541 0.293 0.894 RESID 796 (M): 1.247 0.239 ----- -2.842 -2.255 0.412 RESID 797 (S): 0.608 -0.153 ----- -0.016 0.059 0.050 RESID 798 (I): 1.499 -0.215 ----- 0.483 -0.094 -0.306 RESID 799 (V): -1.484 0.178 ----- -0.007 0.292 0.013 RESID 800 (D): 0.642 0.243 ----- 0.036 -0.378 0.545 RESID 801 (P): ----- -0.152 ----- 1.064 -0.327 ----- RESID 802 (N): -1.044 0.135 ----- -0.223 -0.465 1.057 RESID 803 (R): 1.902 -0.256 ----- 0.312 -0.586 0.121 RESID 804 (L): 2.949 0.044 ----- 0.256 0.576 1.538 RESID 805 (G): 4.186 ----- ----- -0.128 ----- 1.952 RESID 806 (V): -1.078 -0.586 ----- 0.210 0.892 -0.595 RESID 807 (V): 3.262 -0.278 ----- 1.391 -2.378 0.295 RESID 808 (T): -2.350 -0.042 ----- 2.412 -1.507 -0.244 RESID 809 (F): -1.907 -0.927 ----- -0.646 -0.420 0.428 RESID 810 (Q): -1.338 -0.093 ----- 0.710 0.421 0.352 RESID 811 (A): -1.500 0.134 ----- 0.499 0.559 0.334 RESID 812 (F): 3.223 0.251 ----- 1.136 0.337 0.451 RESID 813 (I): 1.845 0.453 ----- -0.659 0.235 1.810 RESID 814 (D): 3.727 0.065 ----- 0.552 -1.106 0.915 RESID 815 (F): 5.208 -0.395 ----- 2.510 1.088 0.875 RESID 816 (M): -4.125 -0.379 ----- -1.847 -0.527 1.160 RESID 817 (S): -0.220 0.052 ----- -0.092 0.460 0.383 RESID 818 (R): 2.037 -0.142 ----- 0.827 0.339 -0.575 RESID 819 (E): -0.238 -0.138 ----- -1.349 1.645 -0.184 RESID 820 (T): -1.926 0.184 ----- -2.137 1.131 -0.040 RESID 821 (A): 5.428 0.269 ----- -0.482 2.344 0.052 RESID 822 (D): 2.067 0.142 ----- 0.810 -1.161 0.214 RESID 823 (T): 3.170 -0.213 ----- 1.467 0.049 0.093 RESID 824 (D): -1.015 -0.071 ----- 1.416 -1.767 0.235 RESID 825 (T): 1.683 0.125 ----- -1.984 0.510 -0.360 RESID 826 (A): 1.909 -0.038 ----- -0.209 0.295 0.338 RESID 827 (D): -1.228 0.201 ----- -1.385 0.085 -0.238 RESID 828 (Q): 1.672 0.140 ----- -1.002 -0.184 0.467 RESID 829 (V): 0.611 -0.041 ----- 0.554 0.007 0.649 RESID 830 (M): -1.398 -0.413 ----- -1.248 -0.653 -0.596 RESID 831 (A): 0.090 0.092 ----- -0.431 0.010 -0.650 RESID 832 (S): -0.940 0.081 ----- -0.889 -0.189 0.335 RESID 833 (F): 1.400 0.197 ----- -0.948 0.188 0.186 RESID 834 (K): -0.964 -0.309 ----- 0.149 -0.008 -0.464 RESID 835 (I): 0.849 -0.023 ----- -0.477 -0.444 0.046 RESID 836 (L): 2.835 -0.266 ----- 0.473 0.844 0.384 RESID 837 (A): -1.423 -0.055 ----- -0.468 0.629 -0.160 RESID 838 (G): -1.586 ----- ----- -0.561 ----- -0.202 RESID 839 (D): -0.941 -0.172 ----- -0.337 -0.348 0.113 RESID 840 (K): -2.474 -0.253 ----- 0.749 -0.253 -0.423 RESID 841 (N): -2.196 -0.064 ----- -0.001 0.332 -0.293 RESID 842 (Y): -0.801 0.191 ----- -1.339 1.040 -0.464 RESID 843 (I): -2.636 0.558 ----- 0.613 0.949 -0.376 RESID 844 (T): 0.377 0.243 ----- 0.503 0.574 1.357 RESID 845 (M): -0.216 -0.144 ----- -0.352 0.900 0.013 RESID 846 (D): -1.994 -0.035 ----- 0.255 -0.045 0.011 RESID 847 (E): 1.655 -0.190 ----- 0.784 -0.219 0.113 RESID 848 (L): 0.859 -0.336 ----- 0.741 1.190 -0.239 RESID 849 (R): -4.009 -0.147 ----- 0.060 0.130 0.355 RESID 850 (R): 0.064 0.025 ----- -0.144 1.233 -0.034 RESID 851 (E): -3.541 0.097 ----- -0.998 0.944 -0.040 RESID 852 (L): -0.793 0.090 ----- -0.065 0.854 0.354 RESID 854 (P): ----- -0.293 ----- 3.903 -0.119 ----- RESID 855 (D): -4.034 0.047 ----- -0.023 -0.821 0.160 RESID 856 (Q): 3.018 0.296 ----- -0.245 1.435 -0.943 RESID 857 (A): 1.056 -0.206 ----- 0.732 -0.339 0.673 RESID 858 (E): -5.288 -0.025 ----- -0.398 -0.631 -0.100 RESID 859 (Y): 1.686 -0.156 ----- -0.121 0.868 -1.062 RESID 860 (C): -2.757 0.159 ----- 0.477 -0.081 0.208 RESID 861 (I): -0.351 -0.202 ----- 0.042 0.980 0.061 RESID 862 (A): -2.930 0.062 ----- -0.444 0.764 -0.899 RESID 863 (R): 1.354 0.097 ----- 0.818 -0.213 -0.293 RESID 864 (M): -2.965 0.275 ----- -1.040 3.618 -0.698 RESID 865 (A): -3.518 -0.936 ----- -0.742 0.125 -0.072 RESID 866 (P): ----- 0.022 ----- 0.294 -0.336 ----- RESID 867 (Y): -2.082 -0.443 ----- -0.773 2.580 -0.112 RESID 869 (G): -3.569 ----- ----- 2.094 ----- -1.001 RESID 870 (P): ----- 0.040 ----- 0.676 -0.391 ----- RESID 871 (D): -3.317 -0.241 ----- 0.595 -1.963 1.212 RESID 872 (S): -2.941 -0.885 ----- 0.730 -0.751 -0.093 RESID 873 (V): -2.027 0.070 ----- -0.007 -0.279 -1.228 RESID 874 (P): ----- -0.021 ----- -0.407 -0.137 ----- RESID 875 (G): 6.943 ----- ----- 1.254 ----- 0.650 RESID 876 (A): -3.978 -1.157 ----- 2.353 -0.348 -0.076 RESID 877 (L): 2.809 -0.256 ----- 0.334 -1.802 0.178 RESID 878 (D): -2.962 -0.095 ----- -0.755 -1.218 0.278 RESID 879 (Y): 2.884 0.234 ----- -0.405 -0.882 -0.615 RESID 880 (M): 3.097 0.827 ----- -0.316 0.881 0.321 RESID 881 (S): 1.766 0.068 ----- 0.721 0.844 -0.119 RESID 882 (F): -0.804 0.371 ----- -0.913 1.426 -0.071 RESID 883 (S): 8.756 0.662 ----- -2.576 1.592 -1.093 RESID 884 (T): -0.277 -0.318 ----- 1.344 -0.590 0.613 RESID 885 (A): 0.423 -0.291 ----- -0.138 -0.940 0.605 RESID 886 (L): -2.625 -1.080 ----- 0.988 -0.506 0.029 RESID 887 (Y): 1.548 -0.521 ----- 1.403 -1.015 0.322 RESID 888 (G): 5.429 ----- ----- 0.596 ----- -0.004 RESID 889 (E): 1.200 -0.267 ----- 0.329 1.139 -0.089 RESID 890 (S): 1.443 -0.049 ----- -2.304 0.438 0.199 RESID 891 (D): 3.571 -0.234 ----- 0.036 -0.703 0.251 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 140 Average Difference: -0.314 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 157 Average Difference: 0.033 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 147 Average Difference: -0.085 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 137 Average Difference: -0.021 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 140 Average Difference: -0.132 +/- 0.573 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 125.389 -3.304 RESID 743 (I): HA 4.356 4.356 4.250 0.106 RESID 743 (I): CA 60.624 60.624 62.110 -1.486 RESID 743 (I): CB 39.023 39.023 38.520 0.503 RESID 743 (I): H 8.122 8.122 8.460 -0.338 RESID 744 (S): N 123.378 123.378 123.201 0.177 RESID 744 (S): HA 4.472 4.472 4.601 -0.129 RESID 744 (S): CA 57.581 57.581 57.533 0.048 RESID 744 (S): CB 65.276 65.276 64.505 0.771 RESID 744 (S): H 8.844 8.844 8.362 0.482 RESID 745 (Q): N 121.612 121.612 121.127 0.485 RESID 745 (Q): HA 3.978 3.978 4.083 -0.105 RESID 745 (Q): CA 58.887 58.887 59.319 -0.431 RESID 745 (Q): CB 28.526 28.526 28.568 -0.042 RESID 745 (Q): H 9.035 9.035 8.932 0.103 RESID 746 (E): N 118.618 118.618 117.669 0.949 RESID 746 (E): HA 4.034 4.034 4.134 -0.100 RESID 746 (E): CA 60.297 60.297 58.859 1.438 RESID 746 (E): CB 28.944 28.944 28.761 0.183 RESID 746 (E): H 8.718 8.718 8.761 -0.043 RESID 747 (Q): N 120.436 120.436 119.759 0.677 RESID 747 (Q): HA 3.824 3.824 4.100 -0.276 RESID 747 (Q): CA 58.504 58.504 58.942 -0.438 RESID 747 (Q): CB 28.955 28.955 29.059 -0.104 RESID 747 (Q): H 7.821 7.821 7.342 0.479 RESID 748 (M): N 119.174 119.174 117.629 1.545 RESID 748 (M): HA 4.228 4.228 4.510 -0.282 RESID 748 (M): CA 58.305 58.305 59.277 -0.972 RESID 748 (M): CB 30.922 30.922 32.210 -1.288 RESID 748 (M): H 8.477 8.477 8.209 0.268 RESID 749 (N): N 117.610 117.610 119.577 -1.967 RESID 749 (N): HA 4.505 4.505 4.444 0.061 RESID 749 (N): CA 55.962 55.962 56.817 -0.855 RESID 749 (N): CB 37.905 37.905 38.404 -0.499 RESID 749 (N): H 8.302 8.302 7.984 0.318 RESID 750 (E): N 122.737 122.737 120.281 2.456 RESID 750 (E): HA 4.246 4.246 4.071 0.175 RESID 750 (E): CA 59.525 59.525 58.723 0.802 RESID 750 (E): CB 29.409 29.409 29.029 0.380 RESID 750 (E): H 7.789 7.789 7.817 -0.028 RESID 751 (F): N 120.358 120.358 121.501 -1.143 RESID 751 (F): HA 4.978 4.978 4.308 0.670 RESID 751 (F): CA 58.643 58.643 62.511 -3.868 RESID 751 (F): CB 37.478 37.478 38.906 -1.428 RESID 751 (F): H 8.772 8.772 8.503 0.269 RESID 752 (R): N 120.173 120.173 119.388 0.785 RESID 752 (R): HA 4.147 4.147 4.360 -0.213 RESID 752 (R): CA 56.801 56.801 59.872 -3.071 RESID 752 (R): CB 30.362 30.362 30.126 0.236 RESID 752 (R): H 8.990 8.990 8.662 0.328 RESID 753 (A): N 120.965 120.965 122.165 -1.200 RESID 753 (A): HA 4.255 4.255 4.197 0.058 RESID 753 (A): CA 55.425 55.425 55.201 0.224 RESID 753 (A): CB 18.012 18.012 18.198 -0.186 RESID 753 (A): H 8.136 8.136 8.486 -0.350 RESID 754 (S): N 115.350 115.350 116.023 -0.673 RESID 754 (S): HA 4.451 4.451 4.288 0.163 RESID 754 (S): CA 63.045 63.045 62.847 0.198 RESID 754 (S): CB 63.111 63.111 63.235 -0.124 RESID 754 (S): H 8.366 8.366 8.553 -0.187 RESID 755 (F): N 121.902 121.902 122.654 -0.752 RESID 755 (F): HA 3.986 3.986 4.347 -0.361 RESID 755 (F): CA 62.353 62.353 60.176 2.177 RESID 755 (F): CB 40.165 40.165 39.133 1.032 RESID 755 (F): H 8.498 8.498 8.301 0.197 RESID 756 (N): N 114.071 114.071 118.239 -4.168 RESID 756 (N): HA 4.530 4.530 3.682 0.848 RESID 756 (N): CA 55.804 55.804 55.532 0.272 RESID 756 (N): CB 37.933 37.933 38.498 -0.565 RESID 756 (N): H 8.722 8.722 8.102 0.620 RESID 757 (H): N 119.524 119.524 119.050 0.474 RESID 757 (H): HA 4.122 4.122 4.294 -0.172 RESID 757 (H): CA 59.470 59.470 59.856 -0.386 RESID 757 (H): CB 30.047 30.047 30.319 -0.272 RESID 757 (H): H 8.027 8.027 8.153 -0.126 RESID 758 (F): N 113.439 113.439 116.737 -3.298 RESID 758 (F): HA 4.107 4.107 4.460 -0.353 RESID 758 (F): CA 60.068 60.068 59.964 0.104 RESID 758 (F): CB 39.988 39.988 39.540 0.448 RESID 758 (F): H 7.322 7.322 8.185 -0.863 RESID 759 (D): N 121.632 121.632 119.756 1.876 RESID 759 (D): HA 4.616 4.616 4.826 -0.210 RESID 759 (D): CA 52.608 52.608 52.360 0.248 RESID 759 (D): CB 38.681 38.681 39.102 -0.421 RESID 759 (D): H 7.439 7.439 8.370 -0.931 RESID 760 (R): N 123.429 123.429 122.364 1.065 RESID 760 (R): HA 3.825 3.825 4.142 -0.317 RESID 760 (R): CA 58.631 58.631 57.903 0.729 RESID 760 (R): CB 30.073 30.073 30.184 -0.111 RESID 760 (R): H 7.797 7.797 7.823 -0.026 RESID 761 (D): N 115.027 115.027 118.019 -2.992 RESID 761 (D): HA 4.481 4.481 4.434 0.047 RESID 761 (D): CA 52.478 52.478 53.459 -0.981 RESID 761 (D): CB 39.500 39.500 40.715 -1.215 RESID 761 (D): H 8.470 8.470 7.808 0.662 RESID 762 (H): N 117.442 117.442 113.929 3.513 RESID 762 (H): HA 4.237 4.237 4.410 -0.173 RESID 762 (H): CA 56.493 56.493 55.935 0.558 RESID 762 (H): CB 26.581 26.581 27.195 -0.614 RESID 762 (H): H 7.716 7.716 7.762 -0.046 RESID 763 (S): N 117.624 117.624 116.389 1.235 RESID 763 (S): HA 4.441 4.441 4.245 0.196 RESID 763 (S): CA 59.706 59.706 59.510 0.196 RESID 763 (S): CB 65.228 65.228 64.499 0.729 RESID 763 (S): H 9.708 9.708 8.284 1.424 RESID 764 (G): N 117.320 117.320 110.562 6.758 RESID 764 (G): CA 45.759 45.759 45.574 0.185 RESID 764 (G): H 11.185 11.185 9.446 1.739 RESID 765 (T): N 110.392 110.392 111.506 -1.114 RESID 765 (T): HA 5.197 5.197 5.204 -0.007 RESID 765 (T): CA 59.125 59.125 60.473 -1.348 RESID 765 (T): CB 73.022 73.022 72.068 0.954 RESID 765 (T): H 7.972 7.972 7.634 0.338 RESID 766 (L): N 117.658 117.658 119.494 -1.836 RESID 766 (L): HA 4.824 4.824 4.742 0.082 RESID 766 (L): CA 52.752 52.752 53.126 -0.374 RESID 766 (L): CB 45.213 45.213 46.727 -1.514 RESID 766 (L): H 8.589 8.589 8.377 0.212 RESID 767 (G): N 108.644 108.644 107.525 1.119 RESID 767 (G): CA 43.936 43.936 43.815 0.121 RESID 767 (G): H 8.601 8.601 8.582 0.019 RESID 768 (P): HA 4.281 4.281 4.382 -0.101 RESID 768 (P): CA 66.873 66.873 65.523 1.350 RESID 768 (P): CB 32.191 32.191 32.133 0.058 RESID 769 (E): N 115.170 115.170 117.584 -2.414 RESID 769 (E): HA 3.932 3.932 3.931 0.001 RESID 769 (E): CA 59.773 59.773 59.827 -0.054 RESID 769 (E): CB 28.828 28.828 29.099 -0.271 RESID 769 (E): H 8.649 8.649 8.793 -0.144 RESID 770 (E): N 121.294 121.294 120.017 1.277 RESID 770 (E): HA 4.113 4.113 4.243 -0.130 RESID 770 (E): CA 59.618 59.618 59.410 0.208 RESID 770 (E): CB 30.303 30.303 29.315 0.988 RESID 770 (E): H 7.846 7.846 8.606 -0.760 RESID 771 (F): N 119.292 119.292 118.870 0.422 RESID 771 (F): HA 4.242 4.242 4.102 0.140 RESID 771 (F): CA 59.104 59.104 59.996 -0.892 RESID 771 (F): CB 38.726 38.726 38.791 -0.065 RESID 771 (F): H 8.876 8.876 8.507 0.369 RESID 772 (K): N 120.139 120.139 120.331 -0.192 RESID 772 (K): HA 3.176 3.176 3.902 -0.726 RESID 772 (K): CA 60.485 60.485 59.602 0.883 RESID 772 (K): CB 31.684 31.684 32.276 -0.592 RESID 772 (K): H 8.404 8.404 7.807 0.597 RESID 773 (A): N 118.856 118.856 121.354 -2.498 RESID 773 (A): HA 3.792 3.792 4.133 -0.341 RESID 773 (A): CA 54.967 54.967 54.469 0.498 RESID 773 (A): CB 17.946 17.946 18.331 -0.385 RESID 773 (A): H 7.180 7.180 8.149 -0.969 RESID 774 (C): N 121.600 121.600 116.594 5.006 RESID 774 (C): HA 3.186 3.186 3.008 0.178 RESID 774 (C): CA 61.579 61.579 61.310 0.269 RESID 774 (C): CB 26.030 26.030 26.749 -0.719 RESID 774 (C): H 7.731 7.731 7.561 0.170 RESID 775 (L): N 120.029 120.029 119.956 0.073 RESID 775 (L): HA 3.839 3.839 3.569 0.270 RESID 775 (L): CA 58.349 58.349 57.261 1.088 RESID 775 (L): CB 40.528 40.528 41.501 -0.973 RESID 775 (L): H 8.353 8.353 7.078 1.275 RESID 776 (I): N 121.900 121.900 119.178 2.722 RESID 776 (I): HA 4.229 4.229 4.083 0.146 RESID 776 (I): CA 65.523 65.523 64.280 1.243 RESID 776 (I): CB 38.261 38.261 37.606 0.655 RESID 776 (I): H 8.405 8.405 7.368 1.037 RESID 777 (S): N 119.490 119.490 114.510 4.980 RESID 777 (S): HA 4.435 4.435 4.263 0.172 RESID 777 (S): CA 61.843 61.843 61.283 0.560 RESID 777 (S): CB 62.953 62.953 62.986 -0.033 RESID 777 (S): H 8.144 8.144 7.507 0.637 RESID 778 (L): N 122.142 122.142 119.093 3.049 RESID 778 (L): HA 4.642 4.642 4.446 0.196 RESID 778 (L): CA 55.077 55.077 55.240 -0.163 RESID 778 (L): CB 42.620 42.620 42.778 -0.158 RESID 778 (L): H 7.644 7.644 7.749 -0.105 RESID 779 (G): N 106.613 106.613 105.939 0.674 RESID 779 (G): CA 45.150 45.150 44.547 0.603 RESID 779 (G): H 7.982 7.982 7.577 0.405 RESID 780 (Y): N 121.620 121.620 119.273 2.347 RESID 780 (Y): HA 4.165 4.165 4.535 -0.369 RESID 780 (Y): CA 59.373 59.373 57.422 1.951 RESID 780 (Y): CB 38.394 38.394 39.602 -1.208 RESID 780 (Y): H 8.174 8.174 7.729 0.445 RESID 781 (D): N 124.225 124.225 123.698 0.527 RESID 781 (D): HA 4.689 4.689 4.734 -0.045 RESID 781 (D): CA 53.565 53.565 53.529 0.036 RESID 781 (D): CB 40.115 40.115 40.566 -0.450 RESID 781 (D): H 8.650 8.650 8.836 -0.186 RESID 782 (I): N 123.492 123.492 120.516 2.976 RESID 782 (I): HA 4.249 4.249 4.330 -0.081 RESID 782 (I): CA 59.490 59.490 60.624 -1.134 RESID 782 (I): CB 38.425 38.425 37.633 0.792 RESID 782 (I): H 7.300 7.300 7.914 -0.614 RESID 783 (G): N 113.404 113.404 112.910 0.494 RESID 783 (G): CA 44.630 44.630 44.592 0.038 RESID 783 (G): H 8.345 8.345 7.820 0.525 RESID 784 (N): N 119.115 119.115 117.305 1.810 RESID 784 (N): HA 4.928 4.928 4.678 0.250 RESID 784 (N): CA 52.055 52.055 52.876 -0.821 RESID 784 (N): CB 37.467 37.467 38.452 -0.985 RESID 784 (N): H 8.476 8.476 8.511 -0.035 RESID 785 (D): N 119.675 119.675 120.423 -0.748 RESID 785 (D): HA 4.820 4.820 4.842 -0.022 RESID 785 (D): CA 52.365 52.365 53.286 -0.921 RESID 785 (D): CB 39.736 39.736 41.874 -2.138 RESID 785 (D): H 8.081 8.081 7.559 0.522 RESID 786 (P): HA 4.306 4.306 4.280 0.026 RESID 786 (P): CA 66.213 66.213 65.256 0.957 RESID 786 (P): CB 31.980 31.980 32.170 -0.190 RESID 787 (Q): N 118.154 118.154 118.276 -0.122 RESID 787 (Q): HA 4.178 4.178 4.289 -0.111 RESID 787 (Q): CA 59.433 59.433 58.555 0.878 RESID 787 (Q): CB 27.668 27.668 27.495 0.173 RESID 787 (Q): H 8.413 8.413 8.687 -0.274 RESID 788 (G): N 113.343 113.343 109.274 4.069 RESID 788 (G): CA 47.451 47.451 46.597 0.854 RESID 788 (G): H 8.644 8.644 7.822 0.822 RESID 789 (E): N 121.232 121.232 122.215 -0.983 RESID 789 (E): HA 4.161 4.161 4.097 0.064 RESID 789 (E): CA 59.433 59.433 59.931 -0.498 RESID 789 (E): CB 29.641 29.641 29.551 0.090 RESID 789 (E): H 8.539 8.539 8.596 -0.057 RESID 790 (A): N 122.805 122.805 120.399 2.406 RESID 790 (A): HA 4.273 4.273 4.150 0.123 RESID 790 (A): CA 54.948 54.948 55.067 -0.119 RESID 790 (A): CB 17.901 17.901 18.437 -0.536 RESID 790 (A): H 8.035 8.035 7.687 0.348 RESID 791 (E): N 122.504 122.504 117.054 5.450 RESID 791 (E): HA 4.749 4.749 4.237 0.512 RESID 791 (E): CA 58.467 58.467 57.387 1.080 RESID 791 (E): CB 28.579 28.579 29.939 -1.361 RESID 791 (E): H 8.309 8.309 7.677 0.632 RESID 792 (F): N 119.966 119.966 122.576 -2.610 RESID 792 (F): HA 4.198 4.198 4.160 0.038 RESID 792 (F): CA 61.619 61.619 60.926 0.693 RESID 792 (F): CB 38.465 38.465 39.015 -0.550 RESID 792 (F): H 8.835 8.835 8.638 0.197 RESID 793 (A): N 119.978 119.978 121.346 -1.368 RESID 793 (A): HA 3.906 3.906 3.679 0.227 RESID 793 (A): CA 55.020 55.020 54.676 0.344 RESID 793 (A): CB 17.636 17.636 18.128 -0.492 RESID 793 (A): H 8.147 8.147 8.482 -0.335 RESID 794 (R): N 121.286 121.286 117.828 3.458 RESID 794 (R): HA 3.937 3.937 4.101 -0.164 RESID 794 (R): CA 59.636 59.636 57.554 2.082 RESID 794 (R): CB 30.257 30.257 29.823 0.434 RESID 794 (R): H 7.953 7.953 7.408 0.545 RESID 795 (I): N 121.594 121.594 121.100 0.494 RESID 795 (I): HA 3.311 3.311 3.424 -0.113 RESID 795 (I): CA 66.176 66.176 65.109 1.067 RESID 795 (I): CB 38.334 38.334 37.649 0.685 RESID 795 (I): H 8.091 8.091 7.695 0.396 RESID 796 (M): N 118.593 118.593 117.414 1.179 RESID 796 (M): HA 4.266 4.266 4.040 0.226 RESID 796 (M): CA 56.204 56.204 59.197 -2.993 RESID 796 (M): CB 29.453 29.453 31.741 -2.288 RESID 796 (M): H 8.543 8.543 8.200 0.343 RESID 797 (S): N 114.792 114.792 113.513 1.279 RESID 797 (S): HA 4.131 4.131 4.260 -0.129 RESID 797 (S): CA 61.233 61.233 61.155 0.078 RESID 797 (S): CB 63.017 63.017 62.939 0.078 RESID 797 (S): H 7.740 7.740 7.366 0.374 RESID 798 (I): N 121.041 121.041 119.047 1.994 RESID 798 (I): HA 3.869 3.869 4.058 -0.189 RESID 798 (I): CA 63.939 63.939 63.310 0.629 RESID 798 (I): CB 38.891 38.891 39.187 -0.296 RESID 798 (I): H 7.352 7.352 7.520 -0.168 RESID 799 (V): N 110.418 110.418 111.922 -1.504 RESID 799 (V): HA 4.211 4.211 4.000 0.211 RESID 799 (V): CA 63.184 63.184 63.804 -0.620 RESID 799 (V): CB 32.410 32.410 32.527 -0.117 RESID 799 (V): H 7.806 7.806 7.983 -0.177 RESID 800 (D): N 119.703 119.703 118.996 0.707 RESID 800 (D): HA 5.257 5.257 5.022 0.235 RESID 800 (D): CA 51.735 51.735 51.348 0.387 RESID 800 (D): CB 41.334 41.334 41.663 -0.329 RESID 800 (D): H 8.124 8.124 7.558 0.566 RESID 801 (P): HA 4.360 4.360 4.511 -0.151 RESID 801 (P): CA 65.035 65.035 63.989 1.046 RESID 801 (P): CB 31.897 31.897 32.329 -0.432 RESID 802 (N): N 115.156 115.156 117.947 -2.791 RESID 802 (N): HA 4.779 4.779 4.636 0.143 RESID 802 (N): CA 53.228 53.228 53.567 -0.339 RESID 802 (N): CB 38.214 38.214 38.435 -0.221 RESID 802 (N): H 8.967 8.967 7.879 1.088 RESID 803 (R): N 117.568 117.568 115.877 1.691 RESID 803 (R): HA 3.849 3.849 4.128 -0.280 RESID 803 (R): CA 56.976 56.976 56.459 0.517 RESID 803 (R): CB 26.440 26.440 26.936 -0.496 RESID 803 (R): H 8.013 8.013 7.813 0.200 RESID 804 (L): N 122.899 122.899 120.022 2.877 RESID 804 (L): HA 4.212 4.212 4.160 0.052 RESID 804 (L): CA 56.161 56.161 55.922 0.239 RESID 804 (L): CB 42.888 42.888 42.333 0.555 RESID 804 (L): H 10.338 10.338 8.920 1.418 RESID 805 (G): N 110.909 110.909 106.635 4.274 RESID 805 (G): CA 45.281 45.281 45.478 -0.197 RESID 805 (G): H 10.955 10.955 8.996 1.959 RESID 806 (V): N 111.683 111.683 111.880 -0.197 RESID 806 (V): HA 4.583 4.583 4.916 -0.333 RESID 806 (V): CA 59.415 59.415 59.464 -0.049 RESID 806 (V): CB 36.303 36.303 35.152 1.151 RESID 806 (V): H 6.806 6.806 7.396 -0.590 RESID 807 (V): N 123.649 123.649 119.300 4.349 RESID 807 (V): HA 4.186 4.186 4.490 -0.304 RESID 807 (V): CA 61.680 61.680 60.356 1.324 RESID 807 (V): CB 32.903 32.903 34.751 -1.848 RESID 807 (V): H 9.156 9.156 8.725 0.431 RESID 808 (T): N 116.404 116.404 118.845 -2.441 RESID 808 (T): HA 4.782 4.782 4.859 -0.077 RESID 808 (T): CA 62.526 62.526 59.114 3.413 RESID 808 (T): CB 69.707 69.707 70.974 -1.267 RESID 808 (T): H 7.948 7.948 8.226 -0.278 RESID 809 (F): N 121.514 121.514 123.906 -2.392 RESID 809 (F): HA 3.502 3.502 4.447 -0.945 RESID 809 (F): CA 61.778 61.778 62.369 -0.591 RESID 809 (F): CB 38.435 38.435 38.945 -0.510 RESID 809 (F): H 8.528 8.528 8.232 0.296 RESID 810 (Q): N 116.869 116.869 118.317 -1.448 RESID 810 (Q): HA 3.621 3.621 3.706 -0.085 RESID 810 (Q): CA 58.548 58.548 57.975 0.573 RESID 810 (Q): CB 28.397 28.397 27.967 0.430 RESID 810 (Q): H 8.638 8.638 8.239 0.399 RESID 811 (A): N 121.318 121.318 122.739 -1.421 RESID 811 (A): HA 4.148 4.148 3.999 0.149 RESID 811 (A): CA 55.089 55.089 54.572 0.517 RESID 811 (A): CB 19.240 19.240 18.660 0.580 RESID 811 (A): H 7.795 7.795 7.574 0.221 RESID 812 (F): N 119.498 119.498 116.631 2.867 RESID 812 (F): HA 4.177 4.177 3.932 0.245 RESID 812 (F): CA 60.497 60.497 59.479 1.018 RESID 812 (F): CB 39.026 39.026 38.675 0.351 RESID 812 (F): H 8.093 8.093 7.680 0.413 RESID 813 (I): N 119.554 119.554 118.438 1.116 RESID 813 (I): HA 3.145 3.145 2.570 0.575 RESID 813 (I): CA 62.176 62.176 63.074 -0.898 RESID 813 (I): CB 35.790 35.790 35.666 0.124 RESID 813 (I): H 8.316 8.316 6.479 1.837 RESID 814 (D): N 123.772 123.772 120.435 3.337 RESID 814 (D): HA 4.240 4.240 4.194 0.046 RESID 814 (D): CA 57.903 57.903 57.577 0.326 RESID 814 (D): CB 40.242 40.242 40.554 -0.312 RESID 814 (D): H 8.434 8.434 7.281 1.153 RESID 815 (F): N 121.079 121.079 115.472 5.607 RESID 815 (F): HA 4.173 4.173 4.381 -0.208 RESID 815 (F): CA 61.125 61.125 59.015 2.110 RESID 815 (F): CB 39.292 39.292 38.057 1.235 RESID 815 (F): H 7.904 7.904 6.950 0.954 RESID 816 (M): N 117.231 117.231 120.822 -3.591 RESID 816 (M): HA 3.864 3.864 4.260 -0.396 RESID 816 (M): CA 55.934 55.934 57.933 -1.999 RESID 816 (M): CB 30.451 30.451 31.232 -0.781 RESID 816 (M): H 8.270 8.270 7.365 0.905 RESID 817 (S): N 114.308 114.308 115.916 -1.608 RESID 817 (S): HA 4.209 4.209 4.273 -0.064 RESID 817 (S): CA 60.410 60.410 60.654 -0.244 RESID 817 (S): CB 63.328 63.328 62.806 0.521 RESID 817 (S): H 8.100 8.100 7.975 0.125 RESID 818 (R): N 121.459 121.459 118.927 2.532 RESID 818 (R): HA 4.164 4.164 4.333 -0.169 RESID 818 (R): CA 57.468 57.468 57.642 -0.174 RESID 818 (R): CB 30.385 30.385 30.494 -0.109 RESID 818 (R): H 7.329 7.329 7.252 0.077 RESID 819 (E): N 119.944 119.944 118.363 1.581 RESID 819 (E): HA 4.164 4.164 4.360 -0.196 RESID 819 (E): CA 57.468 57.468 58.148 -0.680 RESID 819 (E): CB 30.526 30.526 29.336 1.190 RESID 819 (E): H 8.059 8.059 8.394 -0.335 RESID 820 (T): N 112.658 112.658 108.054 4.604 RESID 820 (T): HA 4.309 4.309 4.625 -0.316 RESID 820 (T): CA 62.191 62.191 61.213 0.978 RESID 820 (T): CB 69.877 69.877 69.448 0.429 RESID 820 (T): H 7.789 7.789 7.490 0.299 RESID 821 (A): N 126.145 126.145 124.439 1.706 RESID 821 (A): HA 4.332 4.332 4.362 -0.030 RESID 821 (A): CA 52.816 52.816 51.972 0.844 RESID 821 (A): CB 19.459 19.459 19.120 0.339 RESID 821 (A): H 8.003 8.003 7.197 0.806 RESID 822 (D): N 120.003 120.003 117.534 2.469 RESID 822 (D): HA 4.642 4.642 4.495 0.147 RESID 822 (D): CA 54.439 54.439 54.253 0.186 RESID 822 (D): CB 40.866 40.866 41.710 -0.844 RESID 822 (D): H 8.330 8.330 7.671 0.659 RESID 823 (T): N 114.181 114.181 108.634 5.547 RESID 823 (T): HA 4.304 4.304 3.966 0.338 RESID 823 (T): CA 62.284 62.284 62.956 -0.672 RESID 823 (T): CB 69.738 69.738 67.776 1.962 RESID 823 (T): H 8.093 8.093 8.430 -0.337 RESID 824 (D): N 123.285 123.285 121.719 1.566 RESID 824 (D): HA 4.651 4.651 4.855 -0.204 RESID 824 (D): CA 54.595 54.595 53.400 1.195 RESID 824 (D): CB 41.145 41.145 42.456 -1.311 RESID 824 (D): H 8.426 8.426 8.385 0.041 RESID 825 (T): N 114.970 114.970 114.304 0.666 RESID 825 (T): HA 4.313 4.313 4.531 -0.218 RESID 825 (T): CA 62.329 62.329 61.279 1.050 RESID 825 (T): CB 69.541 69.541 70.294 -0.753 RESID 825 (T): H 8.157 8.157 8.243 -0.086 RESID 826 (A): N 124.991 124.991 126.021 -1.030 RESID 826 (A): HA 4.201 4.201 4.046 0.155 RESID 826 (A): CA 54.473 54.473 54.925 -0.452 RESID 826 (A): CB 18.696 18.696 18.870 -0.174 RESID 826 (A): H 8.374 8.374 8.125 0.249 RESID 827 (D): N 117.795 117.795 119.185 -1.390 RESID 827 (D): HA 4.462 4.462 4.249 0.213 RESID 827 (D): CA 56.151 56.151 57.007 -0.856 RESID 827 (D): CB 40.929 40.929 40.861 0.068 RESID 827 (D): H 8.255 8.255 7.991 0.264 RESID 828 (Q): N 120.646 120.646 118.657 1.989 RESID 828 (Q): HA 4.121 4.121 3.969 0.152 RESID 828 (Q): CA 57.950 57.950 58.825 -0.875 RESID 828 (Q): CB 28.586 28.586 28.402 0.184 RESID 828 (Q): H 8.086 8.086 8.506 -0.420 RESID 829 (V): N 120.933 120.933 119.475 1.458 RESID 829 (V): HA 3.551 3.551 3.558 -0.007 RESID 829 (V): CA 65.321 65.321 65.775 -0.454 RESID 829 (V): CB 31.750 31.750 31.268 0.482 RESID 829 (V): H 8.048 8.048 7.627 0.421 RESID 830 (M): N 119.386 119.386 119.338 0.048 RESID 830 (M): HA 4.030 4.030 4.487 -0.457 RESID 830 (M): CA 58.013 58.013 58.172 -0.159 RESID 830 (M): CB 32.110 32.110 32.325 -0.215 RESID 830 (M): H 8.088 8.088 7.616 0.472 RESID 831 (A): N 121.027 121.027 121.222 -0.195 RESID 831 (A): HA 4.075 4.075 3.976 0.099 RESID 831 (A): CA 54.619 54.619 55.029 -0.410 RESID 831 (A): CB 18.126 18.126 18.209 -0.083 RESID 831 (A): H 7.829 7.829 8.247 -0.418 RESID 832 (S): N 114.314 114.314 115.176 -0.862 RESID 832 (S): HA 4.181 4.181 4.111 0.070 RESID 832 (S): CA 61.039 61.039 61.979 -0.940 RESID 832 (S): CB 62.671 62.671 62.845 -0.174 RESID 832 (S): H 7.711 7.711 7.786 -0.075 RESID 833 (F): N 121.898 121.898 120.204 1.694 RESID 833 (F): HA 4.230 4.230 4.077 0.153 RESID 833 (F): CA 58.434 58.434 59.378 -0.944 RESID 833 (F): CB 38.249 38.249 38.160 0.089 RESID 833 (F): H 7.717 7.717 7.463 0.254 RESID 834 (K): N 118.752 118.752 119.248 -0.496 RESID 834 (K): HA 3.622 3.622 4.106 -0.484 RESID 834 (K): CA 59.425 59.425 59.033 0.391 RESID 834 (K): CB 32.184 32.184 32.293 -0.109 RESID 834 (K): H 7.844 7.844 7.587 0.257 RESID 835 (I): N 118.528 118.528 117.230 1.298 RESID 835 (I): HA 3.770 3.770 3.852 -0.082 RESID 835 (I): CA 63.719 63.719 64.361 -0.642 RESID 835 (I): CB 37.906 37.906 38.481 -0.575 RESID 835 (I): H 7.311 7.311 7.364 -0.053 RESID 836 (L): N 121.176 121.176 118.160 3.016 RESID 836 (L): HA 3.990 3.990 4.417 -0.427 RESID 836 (L): CA 57.166 57.166 56.828 0.338 RESID 836 (L): CB 42.496 42.496 42.213 0.283 RESID 836 (L): H 7.617 7.617 7.591 0.026 RESID 837 (A): N 119.189 119.189 118.950 0.239 RESID 837 (A): HA 3.924 3.924 4.467 -0.543 RESID 837 (A): CA 53.417 53.417 50.859 2.558 RESID 837 (A): CB 19.392 19.392 18.566 0.826 RESID 837 (A): H 8.092 8.092 8.053 0.039 RESID 838 (G): N 106.965 106.965 108.803 -1.838 RESID 838 (G): CA 47.029 47.029 46.985 0.044 RESID 838 (G): H 7.667 7.667 7.833 -0.167 RESID 839 (D): N 122.392 122.392 119.845 2.547 RESID 839 (D): HA 4.517 4.517 4.614 -0.097 RESID 839 (D): CA 54.581 54.581 55.469 -0.888 RESID 839 (D): CB 40.584 40.584 41.003 -0.419 RESID 839 (D): H 8.703 8.703 8.576 0.127 RESID 840 (K): N 117.603 117.603 117.093 0.510 RESID 840 (K): HA 4.332 4.332 4.601 -0.269 RESID 840 (K): CA 55.967 55.967 55.194 0.773 RESID 840 (K): CB 33.751 33.751 35.194 -1.443 RESID 840 (K): H 7.592 7.592 7.682 -0.090 RESID 841 (N): N 116.654 116.654 116.747 -0.093 RESID 841 (N): HA 4.642 4.642 4.996 -0.354 RESID 841 (N): CA 53.696 53.696 53.043 0.653 RESID 841 (N): CB 39.256 39.256 39.243 0.013 RESID 841 (N): H 8.689 8.689 8.971 -0.282 RESID 842 (Y): N 112.231 112.231 113.884 -1.653 RESID 842 (Y): HA 5.013 5.013 4.913 0.100 RESID 842 (Y): CA 55.133 55.133 57.123 -1.990 RESID 842 (Y): CB 40.628 40.628 39.293 1.335 RESID 842 (Y): H 6.638 6.638 7.321 -0.683 RESID 843 (I): N 115.455 115.455 118.476 -3.021 RESID 843 (I): HA 4.800 4.800 4.187 0.613 RESID 843 (I): CA 59.462 59.462 59.252 0.210 RESID 843 (I): CB 43.469 43.469 42.474 0.995 RESID 843 (I): H 8.626 8.626 8.964 -0.338 RESID 844 (T): N 117.140 117.140 116.329 0.811 RESID 844 (T): HA 5.393 5.393 5.147 0.246 RESID 844 (T): CA 60.380 60.380 59.881 0.499 RESID 844 (T): CB 71.475 71.475 70.730 0.745 RESID 844 (T): H 9.329 9.329 7.968 1.361 RESID 845 (M): N 119.879 119.879 119.868 0.011 RESID 845 (M): HA 3.852 3.852 4.013 -0.161 RESID 845 (M): CA 60.389 60.389 60.690 -0.301 RESID 845 (M): CB 33.110 33.110 32.200 0.910 RESID 845 (M): H 8.555 8.555 8.539 0.016 RESID 846 (D): N 116.360 116.360 117.632 -1.272 RESID 846 (D): HA 4.310 4.310 4.417 -0.107 RESID 846 (D): CA 57.489 57.489 56.783 0.706 RESID 846 (D): CB 40.672 40.672 40.709 -0.037 RESID 846 (D): H 8.375 8.375 8.459 -0.084 RESID 847 (E): N 120.575 120.575 118.065 2.510 RESID 847 (E): HA 3.886 3.886 4.164 -0.278 RESID 847 (E): CA 59.754 59.754 58.714 1.040 RESID 847 (E): CB 29.757 29.757 30.198 -0.441 RESID 847 (E): H 7.852 7.852 7.656 0.196 RESID 848 (L): N 118.753 118.753 117.993 0.760 RESID 848 (L): HA 3.860 3.860 4.226 -0.366 RESID 848 (L): CA 58.683 58.683 58.185 0.498 RESID 848 (L): CB 42.524 42.524 41.310 1.214 RESID 848 (L): H 7.834 7.834 8.183 -0.349 RESID 849 (R): N 113.976 113.976 117.704 -3.728 RESID 849 (R): HA 3.960 3.960 4.153 -0.193 RESID 849 (R): CA 58.596 58.596 58.122 0.474 RESID 849 (R): CB 30.145 30.145 29.830 0.315 RESID 849 (R): H 8.055 8.055 7.892 0.163 RESID 850 (R): N 118.184 118.184 118.699 -0.515 RESID 850 (R): HA 4.231 4.231 4.234 -0.003 RESID 850 (R): CA 58.379 58.379 58.418 -0.039 RESID 850 (R): CB 31.113 31.113 29.727 1.386 RESID 850 (R): H 7.739 7.739 7.918 -0.179 RESID 851 (E): N 115.550 115.550 119.166 -3.616 RESID 851 (E): HA 4.380 4.380 4.272 0.108 RESID 851 (E): CA 56.994 56.994 58.184 -1.190 RESID 851 (E): CB 31.685 31.685 30.722 0.963 RESID 851 (E): H 7.591 7.591 7.638 -0.047 RESID 852 (L): N 119.170 119.170 119.854 -0.684 RESID 852 (L): HA 4.926 4.926 4.862 0.064 RESID 852 (L): CA 52.291 52.291 52.178 0.112 RESID 852 (L): CB 42.638 42.638 42.019 0.619 RESID 852 (L): H 7.891 7.891 7.580 0.311 RESID 854 (P): HA 4.305 4.305 4.595 -0.290 RESID 854 (P): CA 66.402 66.402 62.243 4.159 RESID 854 (P): CB 32.324 32.324 32.269 0.055 RESID 855 (D): N 114.853 114.853 118.584 -3.731 RESID 855 (D): HA 4.379 4.379 4.305 0.074 RESID 855 (D): CA 57.058 57.058 57.037 0.021 RESID 855 (D): CB 39.239 39.239 39.940 -0.701 RESID 855 (D): H 8.796 8.796 8.603 0.193 RESID 856 (Q): N 121.513 121.513 118.439 3.074 RESID 856 (Q): HA 4.240 4.240 3.904 0.336 RESID 856 (Q): CA 58.384 58.384 58.471 -0.087 RESID 856 (Q): CB 29.343 29.343 27.858 1.484 RESID 856 (Q): H 7.471 7.471 8.349 -0.878 RESID 857 (A): N 122.821 122.821 121.901 0.920 RESID 857 (A): HA 3.830 3.830 4.015 -0.185 RESID 857 (A): CA 56.405 56.405 55.873 0.532 RESID 857 (A): CB 17.984 17.984 18.215 -0.232 RESID 857 (A): H 8.889 8.889 8.321 0.568 RESID 858 (E): N 114.091 114.091 119.217 -5.126 RESID 858 (E): HA 4.056 4.056 4.033 0.023 RESID 858 (E): CA 58.781 58.781 59.592 -0.811 RESID 858 (E): CB 28.667 28.667 29.617 -0.950 RESID 858 (E): H 8.143 8.143 7.776 0.367 RESID 859 (Y): N 120.670 120.670 119.161 1.509 RESID 859 (Y): HA 4.127 4.127 4.248 -0.121 RESID 859 (Y): CA 61.148 61.148 60.925 0.223 RESID 859 (Y): CB 38.738 38.738 37.922 0.816 RESID 859 (Y): H 7.708 7.708 8.672 -0.964 RESID 860 (C): N 115.848 115.848 118.645 -2.797 RESID 860 (C): HA 4.188 4.188 4.019 0.169 RESID 860 (C): CA 64.438 64.438 64.100 0.338 RESID 860 (C): CB 27.465 27.465 27.459 0.006 RESID 860 (C): H 8.119 8.119 7.993 0.126 RESID 861 (I): N 120.124 120.124 120.532 -0.408 RESID 861 (I): HA 3.364 3.364 3.541 -0.177 RESID 861 (I): CA 65.732 65.732 65.578 0.154 RESID 861 (I): CB 38.722 38.722 37.703 1.020 RESID 861 (I): H 8.451 8.451 8.117 0.334 RESID 862 (A): N 116.691 116.691 120.528 -3.837 RESID 862 (A): HA 4.250 4.250 3.961 0.289 RESID 862 (A): CA 53.428 53.428 54.131 -0.703 RESID 862 (A): CB 19.075 19.075 18.544 0.531 RESID 862 (A): H 7.304 7.304 7.985 -0.681 RESID 863 (R): N 117.259 117.259 115.813 1.446 RESID 863 (R): HA 4.292 4.292 4.117 0.175 RESID 863 (R): CA 56.439 56.439 56.012 0.427 RESID 863 (R): CB 31.458 31.458 30.657 0.801 RESID 863 (R): H 7.357 7.357 7.136 0.221 RESID 864 (M): N 117.570 117.570 117.528 0.042 RESID 864 (M): HA 4.598 4.598 4.059 0.539 RESID 864 (M): CA 55.180 55.180 56.302 -1.122 RESID 864 (M): CB 37.428 37.428 34.027 3.401 RESID 864 (M): H 7.147 7.147 7.342 -0.195 RESID 865 (A): N 124.616 124.616 123.209 1.407 RESID 865 (A): HA 3.933 3.933 5.028 -1.095 RESID 865 (A): CA 49.280 49.280 49.091 0.189 RESID 865 (A): CB 18.649 18.649 19.326 -0.677 RESID 865 (A): H 8.548 8.548 8.378 0.170 RESID 866 (P): HA 4.519 4.519 4.550 -0.031 RESID 866 (P): CA 62.821 62.821 62.498 0.323 RESID 866 (P): CB 31.991 31.991 32.465 -0.474 RESID 867 (Y): N 122.454 122.454 122.618 -0.164 RESID 867 (Y): HA 4.155 4.155 4.693 -0.538 RESID 867 (Y): CA 56.951 56.951 57.670 -0.719 RESID 867 (Y): CB 43.347 43.347 41.239 2.108 RESID 867 (Y): H 8.127 8.127 8.200 -0.073 RESID 869 (G): N 105.881 105.881 110.275 -4.394 RESID 869 (G): CA 45.090 45.090 43.101 1.989 RESID 869 (G): H 5.440 5.440 6.420 -0.980 RESID 870 (P): HA 4.361 4.361 4.362 -0.001 RESID 870 (P): CA 64.841 64.841 64.629 0.212 RESID 870 (P): CB 31.630 31.630 31.886 -0.256 RESID 871 (D): N 116.217 116.217 119.371 -3.154 RESID 871 (D): HA 4.636 4.636 4.958 -0.322 RESID 871 (D): CA 52.950 52.950 53.320 -0.370 RESID 871 (D): CB 39.150 39.150 40.458 -1.308 RESID 871 (D): H 9.263 9.263 8.164 1.099 RESID 872 (S): N 112.352 112.352 115.495 -3.143 RESID 872 (S): HA 3.530 3.530 4.412 -0.882 RESID 872 (S): CA 59.184 59.184 58.938 0.246 RESID 872 (S): CB 63.286 63.286 64.179 -0.893 RESID 872 (S): H 7.487 7.487 7.544 -0.057 RESID 873 (V): N 113.588 113.588 114.847 -1.259 RESID 873 (V): HA 4.753 4.753 4.643 0.110 RESID 873 (V): CA 58.068 58.068 58.415 -0.347 RESID 873 (V): CB 32.917 32.917 32.647 0.270 RESID 873 (V): H 6.411 6.411 7.855 -1.444 RESID 874 (P): HA 4.330 4.330 4.364 -0.034 RESID 874 (P): CA 64.310 64.310 64.822 -0.512 RESID 874 (P): CB 31.623 31.623 31.878 -0.255 RESID 875 (G): N 112.109 112.109 105.346 6.763 RESID 875 (G): CA 45.492 45.492 44.183 1.309 RESID 875 (G): H 8.798 8.798 8.242 0.556 RESID 876 (A): N 120.267 120.267 124.105 -3.838 RESID 876 (A): HA 4.137 4.137 5.282 -1.145 RESID 876 (A): CA 53.263 53.263 50.902 2.361 RESID 876 (A): CB 20.554 20.554 20.969 -0.415 RESID 876 (A): H 7.762 7.762 7.756 0.006 RESID 877 (L): N 125.696 125.696 122.939 2.757 RESID 877 (L): HA 4.804 4.804 5.096 -0.292 RESID 877 (L): CA 54.292 54.292 53.884 0.408 RESID 877 (L): CB 44.841 44.841 46.570 -1.729 RESID 877 (L): H 9.598 9.598 9.386 0.212 RESID 878 (D): N 119.836 119.836 123.108 -3.272 RESID 878 (D): HA 4.919 4.919 5.027 -0.108 RESID 878 (D): CA 52.130 52.130 52.870 -0.740 RESID 878 (D): CB 40.798 40.798 41.773 -0.975 RESID 878 (D): H 9.028 9.028 8.667 0.361 RESID 879 (Y): N 126.600 126.600 125.139 1.461 RESID 879 (Y): HA 4.618 4.618 4.233 0.385 RESID 879 (Y): CA 59.557 59.557 60.054 -0.497 RESID 879 (Y): CB 37.524 37.524 38.263 -0.739 RESID 879 (Y): H 7.454 7.454 8.028 -0.574 RESID 880 (M): N 119.910 119.910 117.147 2.763 RESID 880 (M): HA 4.619 4.619 3.656 0.963 RESID 880 (M): CA 56.205 56.205 57.783 -1.578 RESID 880 (M): CB 32.338 32.338 31.980 0.358 RESID 880 (M): H 7.620 7.620 7.304 0.316 RESID 881 (S): N 114.353 114.353 113.581 0.772 RESID 881 (S): HA 4.501 4.501 4.404 0.097 RESID 881 (S): CA 58.957 58.957 59.376 -0.419 RESID 881 (S): CB 64.284 64.284 63.481 0.803 RESID 881 (S): H 7.721 7.721 7.799 -0.078 RESID 882 (F): N 122.746 122.746 124.834 -2.088 RESID 882 (F): HA 4.749 4.749 4.730 0.019 RESID 882 (F): CA 59.451 59.451 59.911 -0.460 RESID 882 (F): CB 40.296 40.296 38.562 1.734 RESID 882 (F): H 7.386 7.386 7.525 -0.139 RESID 883 (S): N 120.214 120.214 114.232 5.982 RESID 883 (S): HA 4.338 4.338 3.891 0.447 RESID 883 (S): CA 57.455 57.455 60.825 -3.370 RESID 883 (S): CB 64.684 64.684 63.005 1.679 RESID 883 (S): H 7.464 7.464 8.223 -0.759 RESID 884 (T): N 110.671 110.671 112.058 -1.387 RESID 884 (T): HA 4.008 4.008 4.372 -0.364 RESID 884 (T): CA 63.367 63.367 61.136 2.231 RESID 884 (T): CB 69.088 69.088 69.797 -0.709 RESID 884 (T): H 7.993 7.993 7.564 0.429 RESID 885 (A): N 125.453 125.453 124.260 1.193 RESID 885 (A): HA 4.270 4.270 4.757 -0.487 RESID 885 (A): CA 52.160 52.160 52.049 0.111 RESID 885 (A): CB 19.310 19.310 21.273 -1.963 RESID 885 (A): H 7.905 7.905 7.578 0.327 RESID 886 (L): N 120.791 120.791 119.832 0.959 RESID 886 (L): HA 4.047 4.047 5.534 -1.487 RESID 886 (L): CA 55.496 55.496 53.817 1.679 RESID 886 (L): CB 42.339 42.339 45.302 -2.963 RESID 886 (L): H 8.087 8.087 8.200 -0.113 RESID 887 (Y): N 121.620 121.620 118.236 3.384 RESID 887 (Y): HA 4.403 4.403 4.887 -0.484 RESID 887 (Y): CA 58.794 58.794 57.300 1.494 RESID 887 (Y): CB 38.621 38.621 38.833 -0.212 RESID 887 (Y): H 8.272 8.272 8.403 -0.131 RESID 888 (G): N 112.443 112.443 109.745 2.698 RESID 888 (G): CA 45.195 45.195 44.503 0.692 RESID 888 (G): H 8.087 8.087 8.070 0.017 RESID 889 (E): N 120.272 120.272 120.538 -0.266 RESID 889 (E): HA 4.295 4.295 4.617 -0.322 RESID 889 (E): CA 56.593 56.593 55.684 0.909 RESID 889 (E): CB 30.601 30.601 31.339 -0.738 RESID 889 (E): H 7.991 7.991 7.723 0.268 RESID 890 (S): N 116.330 116.330 117.308 -0.978 RESID 890 (S): HA 4.452 4.452 4.669 -0.217 RESID 890 (S): CA 58.334 58.334 56.668 1.666 RESID 890 (S): CB 64.174 64.174 64.478 -0.303 RESID 890 (S): H 8.325 8.325 8.296 0.029 RESID 891 (D): N 122.987 122.987 120.265 2.722 RESID 891 (D): HA 4.652 4.652 4.730 -0.078 RESID 891 (D): CA 54.534 54.534 54.406 0.128 RESID 891 (D): CB 40.981 40.981 41.151 -0.170 RESID 891 (D): H 8.387 8.387 8.343 0.044 N HA C CA CB H RESID 744 (S): 0.177 -0.129 ----- 0.048 0.771 0.482 RESID 745 (Q): 0.485 -0.105 ----- -0.431 -0.042 0.103 RESID 746 (E): 0.949 -0.100 ----- 1.438 0.183 -0.043 RESID 747 (Q): 0.677 -0.276 ----- -0.438 -0.104 0.479 RESID 748 (M): 1.545 -0.282 ----- -0.972 -1.288 0.268 RESID 749 (N): -1.967 0.061 ----- -0.855 -0.499 0.318 RESID 750 (E): 2.456 0.175 ----- 0.802 0.380 -0.028 RESID 751 (F): -1.143 0.670 ----- -3.868 -1.428 0.269 RESID 752 (R): 0.785 -0.213 ----- -3.071 0.236 0.328 RESID 753 (A): -1.200 0.058 ----- 0.224 -0.186 -0.350 RESID 754 (S): -0.673 0.163 ----- 0.198 -0.124 -0.187 RESID 755 (F): -0.752 -0.361 ----- 2.177 1.032 0.197 RESID 756 (N): -4.168 0.848 ----- 0.272 -0.565 0.620 RESID 757 (H): 0.474 -0.172 ----- -0.386 -0.272 -0.126 RESID 758 (F): -3.298 -0.353 ----- 0.104 0.448 -0.863 RESID 759 (D): 1.876 -0.210 ----- 0.248 -0.421 -0.931 RESID 760 (R): 1.065 -0.317 ----- 0.729 -0.111 -0.026 RESID 761 (D): -2.992 0.047 ----- -0.981 -1.215 0.662 RESID 762 (H): 3.513 -0.173 ----- 0.558 -0.614 -0.046 RESID 763 (S): 1.235 0.196 ----- 0.196 0.729 1.424 RESID 764 (G): 6.758 ----- ----- 0.185 ----- 1.739 RESID 765 (T): -1.114 -0.007 ----- -1.348 0.954 0.338 RESID 766 (L): -1.836 0.082 ----- -0.374 -1.514 0.212 RESID 767 (G): 1.119 ----- ----- 0.121 ----- 0.019 RESID 768 (P): ----- -0.101 ----- 1.350 0.058 ----- RESID 769 (E): -2.414 0.001 ----- -0.054 -0.271 -0.144 RESID 770 (E): 1.277 -0.130 ----- 0.208 0.988 -0.760 RESID 771 (F): 0.422 0.140 ----- -0.892 -0.065 0.369 RESID 772 (K): -0.192 -0.726 ----- 0.883 -0.592 0.597 RESID 773 (A): -2.498 -0.341 ----- 0.498 -0.385 -0.969 RESID 774 (C): 5.006 0.178 ----- 0.269 -0.719 0.170 RESID 775 (L): 0.073 0.270 ----- 1.088 -0.973 1.275 RESID 776 (I): 2.722 0.146 ----- 1.243 0.655 1.037 RESID 777 (S): 4.980 0.172 ----- 0.560 -0.033 0.637 RESID 778 (L): 3.049 0.196 ----- -0.163 -0.158 -0.105 RESID 779 (G): 0.674 ----- ----- 0.603 ----- 0.405 RESID 780 (Y): 2.347 -0.369 ----- 1.951 -1.208 0.445 RESID 781 (D): 0.527 -0.045 ----- 0.036 -0.450 -0.186 RESID 782 (I): 2.976 -0.081 ----- -1.134 0.792 -0.614 RESID 783 (G): 0.494 ----- ----- 0.038 ----- 0.525 RESID 784 (N): 1.810 0.250 ----- -0.821 -0.985 -0.035 RESID 785 (D): -0.748 -0.022 ----- -0.921 -2.138 0.522 RESID 786 (P): ----- 0.026 ----- 0.957 -0.190 ----- RESID 787 (Q): -0.122 -0.111 ----- 0.878 0.173 -0.274 RESID 788 (G): 4.069 ----- ----- 0.854 ----- 0.822 RESID 789 (E): -0.983 0.064 ----- -0.498 0.090 -0.057 RESID 790 (A): 2.406 0.123 ----- -0.119 -0.536 0.348 RESID 791 (E): 5.450 0.512 ----- 1.080 -1.361 0.632 RESID 792 (F): -2.610 0.038 ----- 0.693 -0.550 0.197 RESID 793 (A): -1.368 0.227 ----- 0.344 -0.492 -0.335 RESID 794 (R): 3.458 -0.164 ----- 2.082 0.434 0.545 RESID 795 (I): 0.494 -0.113 ----- 1.067 0.685 0.396 RESID 796 (M): 1.179 0.226 ----- -2.993 -2.288 0.343 RESID 797 (S): 1.279 -0.129 ----- 0.078 0.078 0.374 RESID 798 (I): 1.994 -0.189 ----- 0.629 -0.296 -0.168 RESID 799 (V): -1.504 0.211 ----- -0.620 -0.117 -0.177 RESID 800 (D): 0.707 0.235 ----- 0.387 -0.329 0.566 RESID 801 (P): ----- -0.151 ----- 1.046 -0.432 ----- RESID 802 (N): -2.791 0.143 ----- -0.339 -0.221 1.088 RESID 803 (R): 1.691 -0.280 ----- 0.517 -0.496 0.200 RESID 804 (L): 2.877 0.052 ----- 0.239 0.555 1.418 RESID 805 (G): 4.274 ----- ----- -0.197 ----- 1.959 RESID 806 (V): -0.197 -0.333 ----- -0.049 1.151 -0.590 RESID 807 (V): 4.349 -0.304 ----- 1.324 -1.848 0.431 RESID 808 (T): -2.441 -0.077 ----- 3.413 -1.267 -0.278 RESID 809 (F): -2.392 -0.945 ----- -0.591 -0.510 0.296 RESID 810 (Q): -1.448 -0.085 ----- 0.573 0.430 0.399 RESID 811 (A): -1.421 0.149 ----- 0.517 0.580 0.221 RESID 812 (F): 2.867 0.245 ----- 1.018 0.351 0.413 RESID 813 (I): 1.116 0.575 ----- -0.898 0.124 1.837 RESID 814 (D): 3.337 0.046 ----- 0.326 -0.312 1.153 RESID 815 (F): 5.607 -0.208 ----- 2.110 1.235 0.954 RESID 816 (M): -3.591 -0.396 ----- -1.999 -0.781 0.905 RESID 817 (S): -1.608 -0.064 ----- -0.244 0.521 0.125 RESID 818 (R): 2.532 -0.169 ----- -0.174 -0.109 0.077 RESID 819 (E): 1.581 -0.196 ----- -0.680 1.190 -0.335 RESID 820 (T): 4.604 -0.316 ----- 0.978 0.429 0.299 RESID 821 (A): 1.706 -0.030 ----- 0.844 0.339 0.806 RESID 822 (D): 2.469 0.147 ----- 0.186 -0.844 0.659 RESID 823 (T): 5.547 0.338 ----- -0.672 1.962 -0.337 RESID 824 (D): 1.566 -0.204 ----- 1.195 -1.311 0.041 RESID 825 (T): 0.666 -0.218 ----- 1.050 -0.753 -0.086 RESID 826 (A): -1.030 0.155 ----- -0.452 -0.174 0.249 RESID 827 (D): -1.390 0.213 ----- -0.856 0.068 0.264 RESID 828 (Q): 1.989 0.152 ----- -0.875 0.184 -0.420 RESID 829 (V): 1.458 -0.007 ----- -0.454 0.482 0.421 RESID 830 (M): 0.048 -0.457 ----- -0.159 -0.215 0.472 RESID 831 (A): -0.195 0.099 ----- -0.410 -0.083 -0.418 RESID 832 (S): -0.862 0.070 ----- -0.940 -0.174 -0.075 RESID 833 (F): 1.694 0.153 ----- -0.944 0.089 0.254 RESID 834 (K): -0.496 -0.484 ----- 0.391 -0.109 0.257 RESID 835 (I): 1.298 -0.082 ----- -0.642 -0.575 -0.053 RESID 836 (L): 3.016 -0.427 ----- 0.338 0.283 0.026 RESID 837 (A): 0.239 -0.543 ----- 2.558 0.826 0.039 RESID 838 (G): -1.838 ----- ----- 0.044 ----- -0.167 RESID 839 (D): 2.547 -0.097 ----- -0.888 -0.419 0.127 RESID 840 (K): 0.510 -0.269 ----- 0.773 -1.443 -0.090 RESID 841 (N): -0.093 -0.354 ----- 0.653 0.013 -0.282 RESID 842 (Y): -1.653 0.100 ----- -1.990 1.335 -0.683 RESID 843 (I): -3.021 0.613 ----- 0.210 0.995 -0.338 RESID 844 (T): 0.811 0.246 ----- 0.499 0.745 1.361 RESID 845 (M): 0.011 -0.161 ----- -0.301 0.910 0.016 RESID 846 (D): -1.272 -0.107 ----- 0.706 -0.037 -0.084 RESID 847 (E): 2.510 -0.278 ----- 1.040 -0.441 0.196 RESID 848 (L): 0.760 -0.366 ----- 0.498 1.214 -0.349 RESID 849 (R): -3.728 -0.193 ----- 0.474 0.315 0.163 RESID 850 (R): -0.515 -0.003 ----- -0.039 1.386 -0.179 RESID 851 (E): -3.616 0.108 ----- -1.190 0.963 -0.047 RESID 852 (L): -0.684 0.064 ----- 0.112 0.619 0.311 RESID 854 (P): ----- -0.290 ----- 4.159 0.055 ----- RESID 855 (D): -3.731 0.074 ----- 0.021 -0.701 0.193 RESID 856 (Q): 3.074 0.336 ----- -0.087 1.484 -0.878 RESID 857 (A): 0.920 -0.185 ----- 0.532 -0.232 0.568 RESID 858 (E): -5.126 0.023 ----- -0.811 -0.950 0.367 RESID 859 (Y): 1.509 -0.121 ----- 0.223 0.816 -0.964 RESID 860 (C): -2.797 0.169 ----- 0.338 0.006 0.126 RESID 861 (I): -0.408 -0.177 ----- 0.154 1.020 0.334 RESID 862 (A): -3.837 0.289 ----- -0.703 0.531 -0.681 RESID 863 (R): 1.446 0.175 ----- 0.427 0.801 0.221 RESID 864 (M): 0.042 0.539 ----- -1.122 3.401 -0.195 RESID 865 (A): 1.407 -1.095 ----- 0.189 -0.677 0.170 RESID 866 (P): ----- -0.031 ----- 0.323 -0.474 ----- RESID 867 (Y): -0.164 -0.538 ----- -0.719 2.108 -0.073 RESID 869 (G): -4.394 ----- ----- 1.989 ----- -0.980 RESID 870 (P): ----- -0.001 ----- 0.212 -0.256 ----- RESID 871 (D): -3.154 -0.322 ----- -0.370 -1.308 1.099 RESID 872 (S): -3.143 -0.882 ----- 0.246 -0.893 -0.057 RESID 873 (V): -1.259 0.110 ----- -0.347 0.270 -1.444 RESID 874 (P): ----- -0.034 ----- -0.512 -0.255 ----- RESID 875 (G): 6.763 ----- ----- 1.309 ----- 0.556 RESID 876 (A): -3.838 -1.145 ----- 2.361 -0.415 0.006 RESID 877 (L): 2.757 -0.292 ----- 0.408 -1.729 0.212 RESID 878 (D): -3.272 -0.108 ----- -0.740 -0.975 0.361 RESID 879 (Y): 1.461 0.385 ----- -0.497 -0.739 -0.574 RESID 880 (M): 2.763 0.963 ----- -1.578 0.358 0.316 RESID 881 (S): 0.772 0.097 ----- -0.419 0.803 -0.078 RESID 882 (F): -2.088 0.019 ----- -0.460 1.734 -0.139 RESID 883 (S): 5.982 0.447 ----- -3.370 1.679 -0.759 RESID 884 (T): -1.387 -0.364 ----- 2.231 -0.709 0.429 RESID 885 (A): 1.193 -0.487 ----- 0.111 -1.963 0.327 RESID 886 (L): 0.959 -1.487 ----- 1.679 -2.963 -0.113 RESID 887 (Y): 3.384 -0.484 ----- 1.494 -0.212 -0.131 RESID 888 (G): 2.698 ----- ----- 0.692 ----- 0.017 RESID 889 (E): -0.266 -0.322 ----- 0.909 -0.738 0.268 RESID 890 (S): -0.978 -0.217 ----- 1.666 -0.303 0.029 RESID 891 (D): 2.722 -0.078 ----- 0.128 -0.170 0.044 DATA CS_STAT_INFO N RMS: 2.530 ppm Count: 140 Average Difference: -0.450 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 157 Average Difference: 0.047 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 147 Average Difference: -0.139 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 137 Average Difference: 0.060 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 140 Average Difference: -0.158 +/- 0.558 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 123.719 -1.634 RESID 743 (I): HA 4.356 4.356 4.085 0.271 RESID 743 (I): CA 60.624 60.624 62.372 -1.748 RESID 743 (I): CB 39.023 39.023 37.531 1.492 RESID 743 (I): H 8.122 8.122 8.512 -0.390 RESID 744 (S): N 123.378 123.378 123.440 -0.062 RESID 744 (S): HA 4.472 4.472 4.670 -0.198 RESID 744 (S): CA 57.581 57.581 57.043 0.538 RESID 744 (S): CB 65.276 65.276 64.704 0.572 RESID 744 (S): H 8.844 8.844 8.248 0.596 RESID 745 (Q): N 121.612 121.612 121.036 0.576 RESID 745 (Q): HA 3.978 3.978 4.070 -0.092 RESID 745 (Q): CA 58.887 58.887 59.556 -0.669 RESID 745 (Q): CB 28.526 28.526 28.512 0.014 RESID 745 (Q): H 9.035 9.035 8.931 0.104 RESID 746 (E): N 118.618 118.618 116.825 1.793 RESID 746 (E): HA 4.034 4.034 4.154 -0.120 RESID 746 (E): CA 60.297 60.297 59.121 1.175 RESID 746 (E): CB 28.944 28.944 28.538 0.406 RESID 746 (E): H 8.718 8.718 8.824 -0.106 RESID 747 (Q): N 120.436 120.436 119.655 0.781 RESID 747 (Q): HA 3.824 3.824 4.397 -0.573 RESID 747 (Q): CA 58.504 58.504 58.770 -0.266 RESID 747 (Q): CB 28.955 28.955 29.248 -0.293 RESID 747 (Q): H 7.821 7.821 7.327 0.494 RESID 748 (M): N 119.174 119.174 117.874 1.300 RESID 748 (M): HA 4.228 4.228 4.470 -0.242 RESID 748 (M): CA 58.305 58.305 59.311 -1.006 RESID 748 (M): CB 30.922 30.922 32.196 -1.274 RESID 748 (M): H 8.477 8.477 8.262 0.215 RESID 749 (N): N 117.610 117.610 119.451 -1.841 RESID 749 (N): HA 4.505 4.505 4.439 0.066 RESID 749 (N): CA 55.962 55.962 56.871 -0.909 RESID 749 (N): CB 37.905 37.905 38.335 -0.430 RESID 749 (N): H 8.302 8.302 8.053 0.249 RESID 750 (E): N 122.737 122.737 120.187 2.550 RESID 750 (E): HA 4.246 4.246 4.069 0.177 RESID 750 (E): CA 59.525 59.525 58.710 0.815 RESID 750 (E): CB 29.409 29.409 29.002 0.407 RESID 750 (E): H 7.789 7.789 7.748 0.041 RESID 751 (F): N 120.358 120.358 121.926 -1.568 RESID 751 (F): HA 4.978 4.978 4.561 0.417 RESID 751 (F): CA 58.643 58.643 61.720 -3.077 RESID 751 (F): CB 37.478 37.478 38.947 -1.469 RESID 751 (F): H 8.772 8.772 8.320 0.452 RESID 752 (R): N 120.173 120.173 119.467 0.706 RESID 752 (R): HA 4.147 4.147 4.341 -0.194 RESID 752 (R): CA 56.801 56.801 59.841 -3.040 RESID 752 (R): CB 30.362 30.362 30.083 0.279 RESID 752 (R): H 8.990 8.990 8.850 0.140 RESID 753 (A): N 120.965 120.965 121.952 -0.987 RESID 753 (A): HA 4.255 4.255 4.272 -0.017 RESID 753 (A): CA 55.425 55.425 55.286 0.139 RESID 753 (A): CB 18.012 18.012 18.302 -0.290 RESID 753 (A): H 8.136 8.136 8.515 -0.379 RESID 754 (S): N 115.350 115.350 115.817 -0.467 RESID 754 (S): HA 4.451 4.451 4.323 0.128 RESID 754 (S): CA 63.045 63.045 61.747 1.298 RESID 754 (S): CB 63.111 63.111 63.315 -0.204 RESID 754 (S): H 8.366 8.366 8.387 -0.021 RESID 755 (F): N 121.902 121.902 123.653 -1.751 RESID 755 (F): HA 3.986 3.986 4.343 -0.357 RESID 755 (F): CA 62.353 62.353 60.551 1.802 RESID 755 (F): CB 40.165 40.165 39.061 1.104 RESID 755 (F): H 8.498 8.498 8.279 0.219 RESID 756 (N): N 114.071 114.071 117.722 -3.651 RESID 756 (N): HA 4.530 4.530 3.763 0.767 RESID 756 (N): CA 55.804 55.804 55.346 0.459 RESID 756 (N): CB 37.933 37.933 38.499 -0.566 RESID 756 (N): H 8.722 8.722 7.986 0.736 RESID 757 (H): N 119.524 119.524 119.180 0.344 RESID 757 (H): HA 4.122 4.122 4.276 -0.154 RESID 757 (H): CA 59.470 59.470 59.474 -0.004 RESID 757 (H): CB 30.047 30.047 30.105 -0.057 RESID 757 (H): H 8.027 8.027 8.080 -0.053 RESID 758 (F): N 113.439 113.439 114.300 -0.861 RESID 758 (F): HA 4.107 4.107 4.515 -0.408 RESID 758 (F): CA 60.068 60.068 59.687 0.381 RESID 758 (F): CB 39.988 39.988 39.846 0.141 RESID 758 (F): H 7.322 7.322 8.059 -0.737 RESID 759 (D): N 121.632 121.632 119.601 2.031 RESID 759 (D): HA 4.616 4.616 4.755 -0.139 RESID 759 (D): CA 52.608 52.608 52.456 0.152 RESID 759 (D): CB 38.681 38.681 38.996 -0.315 RESID 759 (D): H 7.439 7.439 8.462 -1.023 RESID 760 (R): N 123.429 123.429 122.089 1.340 RESID 760 (R): HA 3.825 3.825 3.778 0.047 RESID 760 (R): CA 58.631 58.631 57.110 1.521 RESID 760 (R): CB 30.073 30.073 30.043 0.030 RESID 760 (R): H 7.797 7.797 7.711 0.086 RESID 761 (D): N 115.027 115.027 117.722 -2.695 RESID 761 (D): HA 4.481 4.481 4.547 -0.066 RESID 761 (D): CA 52.478 52.478 53.757 -1.279 RESID 761 (D): CB 39.500 39.500 41.204 -1.704 RESID 761 (D): H 8.470 8.470 7.664 0.806 RESID 762 (H): N 117.442 117.442 116.527 0.915 RESID 762 (H): HA 4.237 4.237 4.358 -0.121 RESID 762 (H): CA 56.493 56.493 56.904 -0.411 RESID 762 (H): CB 26.581 26.581 26.811 -0.230 RESID 762 (H): H 7.716 7.716 7.596 0.120 RESID 763 (S): N 117.624 117.624 115.362 2.262 RESID 763 (S): HA 4.441 4.441 4.303 0.138 RESID 763 (S): CA 59.706 59.706 59.564 0.142 RESID 763 (S): CB 65.228 65.228 64.390 0.838 RESID 763 (S): H 9.708 9.708 8.394 1.314 RESID 764 (G): N 117.320 117.320 109.362 7.958 RESID 764 (G): CA 45.759 45.759 45.398 0.361 RESID 764 (G): H 11.185 11.185 9.286 1.899 RESID 765 (T): N 110.392 110.392 111.016 -0.624 RESID 765 (T): HA 5.197 5.197 5.196 0.001 RESID 765 (T): CA 59.125 59.125 60.361 -1.236 RESID 765 (T): CB 73.022 73.022 72.217 0.805 RESID 765 (T): H 7.972 7.972 7.572 0.400 RESID 766 (L): N 117.658 117.658 120.237 -2.579 RESID 766 (L): HA 4.824 4.824 4.682 0.142 RESID 766 (L): CA 52.752 52.752 52.894 -0.142 RESID 766 (L): CB 45.213 45.213 46.961 -1.748 RESID 766 (L): H 8.589 8.589 8.516 0.073 RESID 767 (G): N 108.644 108.644 107.112 1.532 RESID 767 (G): CA 43.936 43.936 43.266 0.670 RESID 767 (G): H 8.601 8.601 8.270 0.331 RESID 768 (P): HA 4.281 4.281 4.451 -0.170 RESID 768 (P): CA 66.873 66.873 65.469 1.404 RESID 768 (P): CB 32.191 32.191 32.234 -0.043 RESID 769 (E): N 115.170 115.170 120.156 -4.986 RESID 769 (E): HA 3.932 3.932 3.895 0.037 RESID 769 (E): CA 59.773 59.773 60.016 -0.243 RESID 769 (E): CB 28.828 28.828 29.119 -0.291 RESID 769 (E): H 8.649 8.649 8.910 -0.261 RESID 770 (E): N 121.294 121.294 120.724 0.570 RESID 770 (E): HA 4.113 4.113 4.231 -0.118 RESID 770 (E): CA 59.618 59.618 59.925 -0.307 RESID 770 (E): CB 30.303 30.303 29.394 0.909 RESID 770 (E): H 7.846 7.846 8.135 -0.289 RESID 771 (F): N 119.292 119.292 118.736 0.556 RESID 771 (F): HA 4.242 4.242 4.090 0.152 RESID 771 (F): CA 59.104 59.104 59.907 -0.803 RESID 771 (F): CB 38.726 38.726 38.885 -0.159 RESID 771 (F): H 8.876 8.876 8.360 0.516 RESID 772 (K): N 120.139 120.139 120.254 -0.115 RESID 772 (K): HA 3.176 3.176 3.947 -0.771 RESID 772 (K): CA 60.485 60.485 59.536 0.949 RESID 772 (K): CB 31.684 31.684 32.324 -0.640 RESID 772 (K): H 8.404 8.404 7.694 0.710 RESID 773 (A): N 118.856 118.856 121.507 -2.651 RESID 773 (A): HA 3.792 3.792 4.142 -0.350 RESID 773 (A): CA 54.967 54.967 54.442 0.525 RESID 773 (A): CB 17.946 17.946 18.378 -0.432 RESID 773 (A): H 7.180 7.180 8.056 -0.876 RESID 774 (C): N 121.600 121.600 116.382 5.218 RESID 774 (C): HA 3.186 3.186 2.885 0.301 RESID 774 (C): CA 61.579 61.579 61.676 -0.097 RESID 774 (C): CB 26.030 26.030 26.711 -0.681 RESID 774 (C): H 7.731 7.731 7.639 0.092 RESID 775 (L): N 120.029 120.029 119.499 0.530 RESID 775 (L): HA 3.839 3.839 3.581 0.258 RESID 775 (L): CA 58.349 58.349 57.212 1.137 RESID 775 (L): CB 40.528 40.528 41.282 -0.754 RESID 775 (L): H 8.353 8.353 7.001 1.352 RESID 776 (I): N 121.900 121.900 118.954 2.946 RESID 776 (I): HA 4.229 4.229 4.092 0.137 RESID 776 (I): CA 65.523 65.523 64.547 0.976 RESID 776 (I): CB 38.261 38.261 37.575 0.686 RESID 776 (I): H 8.405 8.405 7.331 1.074 RESID 777 (S): N 119.490 119.490 114.263 5.227 RESID 777 (S): HA 4.435 4.435 4.295 0.140 RESID 777 (S): CA 61.843 61.843 60.883 0.960 RESID 777 (S): CB 62.953 62.953 63.051 -0.098 RESID 777 (S): H 8.144 8.144 7.444 0.700 RESID 778 (L): N 122.142 122.142 117.020 5.122 RESID 778 (L): HA 4.642 4.642 4.545 0.097 RESID 778 (L): CA 55.077 55.077 55.060 0.017 RESID 778 (L): CB 42.620 42.620 43.146 -0.526 RESID 778 (L): H 7.644 7.644 7.694 -0.050 RESID 779 (G): N 106.613 106.613 104.805 1.808 RESID 779 (G): CA 45.150 45.150 44.487 0.663 RESID 779 (G): H 7.982 7.982 7.591 0.391 RESID 780 (Y): N 121.620 121.620 120.109 1.511 RESID 780 (Y): HA 4.165 4.165 4.595 -0.430 RESID 780 (Y): CA 59.373 59.373 56.752 2.621 RESID 780 (Y): CB 38.394 38.394 40.022 -1.628 RESID 780 (Y): H 8.174 8.174 7.729 0.445 RESID 781 (D): N 124.225 124.225 121.703 2.522 RESID 781 (D): HA 4.689 4.689 4.667 0.022 RESID 781 (D): CA 53.565 53.565 53.756 -0.191 RESID 781 (D): CB 40.115 40.115 40.127 -0.012 RESID 781 (D): H 8.650 8.650 8.874 -0.224 RESID 782 (I): N 123.492 123.492 121.160 2.332 RESID 782 (I): HA 4.249 4.249 4.236 0.013 RESID 782 (I): CA 59.490 59.490 61.023 -1.533 RESID 782 (I): CB 38.425 38.425 36.723 1.702 RESID 782 (I): H 7.300 7.300 8.059 -0.759 RESID 783 (G): N 113.404 113.404 114.110 -0.706 RESID 783 (G): CA 44.630 44.630 45.234 -0.604 RESID 783 (G): H 8.345 8.345 8.031 0.314 RESID 784 (N): N 119.115 119.115 117.610 1.505 RESID 784 (N): HA 4.928 4.928 4.272 0.656 RESID 784 (N): CA 52.055 52.055 54.547 -2.492 RESID 784 (N): CB 37.467 37.467 37.766 -0.299 RESID 784 (N): H 8.476 8.476 8.570 -0.094 RESID 785 (D): N 119.675 119.675 118.800 0.875 RESID 785 (D): HA 4.820 4.820 4.905 -0.085 RESID 785 (D): CA 52.365 52.365 52.763 -0.397 RESID 785 (D): CB 39.736 39.736 41.462 -1.726 RESID 785 (D): H 8.081 8.081 8.161 -0.080 RESID 786 (P): HA 4.306 4.306 4.349 -0.043 RESID 786 (P): CA 66.213 66.213 65.046 1.167 RESID 786 (P): CB 31.980 31.980 32.120 -0.140 RESID 787 (Q): N 118.154 118.154 119.209 -1.055 RESID 787 (Q): HA 4.178 4.178 4.195 -0.017 RESID 787 (Q): CA 59.433 59.433 58.822 0.612 RESID 787 (Q): CB 27.668 27.668 27.041 0.626 RESID 787 (Q): H 8.413 8.413 8.446 -0.033 RESID 788 (G): N 113.343 113.343 109.539 3.804 RESID 788 (G): CA 47.451 47.451 46.614 0.837 RESID 788 (G): H 8.644 8.644 8.437 0.207 RESID 789 (E): N 121.232 121.232 121.870 -0.638 RESID 789 (E): HA 4.161 4.161 4.086 0.075 RESID 789 (E): CA 59.433 59.433 59.753 -0.320 RESID 789 (E): CB 29.641 29.641 29.460 0.181 RESID 789 (E): H 8.539 8.539 8.521 0.018 RESID 790 (A): N 122.805 122.805 120.414 2.391 RESID 790 (A): HA 4.273 4.273 4.167 0.106 RESID 790 (A): CA 54.948 54.948 55.039 -0.091 RESID 790 (A): CB 17.901 17.901 18.520 -0.620 RESID 790 (A): H 8.035 8.035 7.610 0.425 RESID 791 (E): N 122.504 122.504 117.024 5.480 RESID 791 (E): HA 4.749 4.749 4.253 0.496 RESID 791 (E): CA 58.467 58.467 57.222 1.245 RESID 791 (E): CB 28.579 28.579 29.926 -1.347 RESID 791 (E): H 8.309 8.309 7.735 0.574 RESID 792 (F): N 119.966 119.966 122.295 -2.329 RESID 792 (F): HA 4.198 4.198 4.217 -0.019 RESID 792 (F): CA 61.619 61.619 60.787 0.832 RESID 792 (F): CB 38.465 38.465 39.175 -0.710 RESID 792 (F): H 8.835 8.835 8.653 0.182 RESID 793 (A): N 119.978 119.978 122.308 -2.330 RESID 793 (A): HA 3.906 3.906 3.616 0.290 RESID 793 (A): CA 55.020 55.020 55.555 -0.535 RESID 793 (A): CB 17.636 17.636 18.145 -0.509 RESID 793 (A): H 8.147 8.147 8.263 -0.116 RESID 794 (R): N 121.286 121.286 115.614 5.672 RESID 794 (R): HA 3.937 3.937 4.071 -0.134 RESID 794 (R): CA 59.636 59.636 58.201 1.435 RESID 794 (R): CB 30.257 30.257 29.913 0.344 RESID 794 (R): H 7.953 7.953 7.301 0.652 RESID 795 (I): N 121.594 121.594 121.511 0.083 RESID 795 (I): HA 3.311 3.311 3.426 -0.115 RESID 795 (I): CA 66.176 66.176 65.020 1.156 RESID 795 (I): CB 38.334 38.334 37.910 0.424 RESID 795 (I): H 8.091 8.091 7.179 0.912 RESID 796 (M): N 118.593 118.593 117.502 1.091 RESID 796 (M): HA 4.266 4.266 3.972 0.294 RESID 796 (M): CA 56.204 56.204 59.091 -2.887 RESID 796 (M): CB 29.453 29.453 31.712 -2.259 RESID 796 (M): H 8.543 8.543 8.119 0.424 RESID 797 (S): N 114.792 114.792 114.630 0.162 RESID 797 (S): HA 4.131 4.131 4.234 -0.103 RESID 797 (S): CA 61.233 61.233 61.595 -0.362 RESID 797 (S): CB 63.017 63.017 62.972 0.045 RESID 797 (S): H 7.740 7.740 7.543 0.197 RESID 798 (I): N 121.041 121.041 120.224 0.817 RESID 798 (I): HA 3.869 3.869 3.992 -0.123 RESID 798 (I): CA 63.939 63.939 63.706 0.233 RESID 798 (I): CB 38.891 38.891 38.932 -0.041 RESID 798 (I): H 7.352 7.352 7.601 -0.249 RESID 799 (V): N 110.418 110.418 111.690 -1.272 RESID 799 (V): HA 4.211 4.211 4.005 0.206 RESID 799 (V): CA 63.184 63.184 63.594 -0.411 RESID 799 (V): CB 32.410 32.410 32.498 -0.088 RESID 799 (V): H 7.806 7.806 7.805 0.001 RESID 800 (D): N 119.703 119.703 119.681 0.022 RESID 800 (D): HA 5.257 5.257 5.035 0.222 RESID 800 (D): CA 51.735 51.735 51.816 -0.081 RESID 800 (D): CB 41.334 41.334 41.503 -0.169 RESID 800 (D): H 8.124 8.124 7.566 0.558 RESID 801 (P): HA 4.360 4.360 4.592 -0.232 RESID 801 (P): CA 65.035 65.035 64.078 0.957 RESID 801 (P): CB 31.897 31.897 32.425 -0.528 RESID 802 (N): N 115.156 115.156 117.288 -2.132 RESID 802 (N): HA 4.779 4.779 4.690 0.089 RESID 802 (N): CA 53.228 53.228 53.252 -0.024 RESID 802 (N): CB 38.214 38.214 38.541 -0.327 RESID 802 (N): H 8.967 8.967 7.843 1.124 RESID 803 (R): N 117.568 117.568 116.341 1.227 RESID 803 (R): HA 3.849 3.849 4.108 -0.259 RESID 803 (R): CA 56.976 56.976 56.579 0.397 RESID 803 (R): CB 26.440 26.440 27.024 -0.584 RESID 803 (R): H 8.013 8.013 7.890 0.123 RESID 804 (L): N 122.899 122.899 119.973 2.926 RESID 804 (L): HA 4.212 4.212 4.167 0.045 RESID 804 (L): CA 56.161 56.161 55.865 0.296 RESID 804 (L): CB 42.888 42.888 42.392 0.496 RESID 804 (L): H 10.338 10.338 8.805 1.533 RESID 805 (G): N 110.909 110.909 106.399 4.510 RESID 805 (G): CA 45.281 45.281 45.373 -0.092 RESID 805 (G): H 10.955 10.955 9.158 1.797 RESID 806 (V): N 111.683 111.683 114.075 -2.392 RESID 806 (V): HA 4.583 4.583 5.211 -0.628 RESID 806 (V): CA 59.415 59.415 59.455 -0.040 RESID 806 (V): CB 36.303 36.303 35.019 1.284 RESID 806 (V): H 6.806 6.806 7.550 -0.744 RESID 807 (V): N 123.649 123.649 120.134 3.515 RESID 807 (V): HA 4.186 4.186 4.454 -0.268 RESID 807 (V): CA 61.680 61.680 60.480 1.200 RESID 807 (V): CB 32.903 32.903 34.716 -1.813 RESID 807 (V): H 9.156 9.156 8.869 0.287 RESID 808 (T): N 116.404 116.404 118.568 -2.164 RESID 808 (T): HA 4.782 4.782 4.848 -0.066 RESID 808 (T): CA 62.526 62.526 59.112 3.414 RESID 808 (T): CB 69.707 69.707 71.073 -1.367 RESID 808 (T): H 7.948 7.948 8.209 -0.261 RESID 809 (F): N 121.514 121.514 123.492 -1.978 RESID 809 (F): HA 3.502 3.502 4.479 -0.977 RESID 809 (F): CA 61.778 61.778 62.322 -0.543 RESID 809 (F): CB 38.435 38.435 38.965 -0.530 RESID 809 (F): H 8.528 8.528 8.375 0.153 RESID 810 (Q): N 116.869 116.869 118.317 -1.448 RESID 810 (Q): HA 3.621 3.621 3.711 -0.090 RESID 810 (Q): CA 58.548 58.548 57.929 0.619 RESID 810 (Q): CB 28.397 28.397 27.996 0.401 RESID 810 (Q): H 8.638 8.638 8.285 0.353 RESID 811 (A): N 121.318 121.318 122.824 -1.506 RESID 811 (A): HA 4.148 4.148 3.990 0.158 RESID 811 (A): CA 55.089 55.089 54.592 0.497 RESID 811 (A): CB 19.240 19.240 18.624 0.616 RESID 811 (A): H 7.795 7.795 7.510 0.285 RESID 812 (F): N 119.498 119.498 116.517 2.981 RESID 812 (F): HA 4.177 4.177 3.838 0.339 RESID 812 (F): CA 60.497 60.497 59.417 1.080 RESID 812 (F): CB 39.026 39.026 38.600 0.426 RESID 812 (F): H 8.093 8.093 7.706 0.387 RESID 813 (I): N 119.554 119.554 117.882 1.672 RESID 813 (I): HA 3.145 3.145 2.624 0.521 RESID 813 (I): CA 62.176 62.176 62.704 -0.528 RESID 813 (I): CB 35.790 35.790 35.641 0.149 RESID 813 (I): H 8.316 8.316 6.520 1.796 RESID 814 (D): N 123.772 123.772 120.659 3.113 RESID 814 (D): HA 4.240 4.240 4.202 0.038 RESID 814 (D): CA 57.903 57.903 57.417 0.486 RESID 814 (D): CB 40.242 40.242 40.745 -0.503 RESID 814 (D): H 8.434 8.434 7.401 1.033 RESID 815 (F): N 121.079 121.079 115.611 5.468 RESID 815 (F): HA 4.173 4.173 4.379 -0.206 RESID 815 (F): CA 61.125 61.125 58.811 2.314 RESID 815 (F): CB 39.292 39.292 38.053 1.239 RESID 815 (F): H 7.904 7.904 6.951 0.953 RESID 816 (M): N 117.231 117.231 121.389 -4.158 RESID 816 (M): HA 3.864 3.864 4.294 -0.430 RESID 816 (M): CA 55.934 55.934 57.534 -1.600 RESID 816 (M): CB 30.451 30.451 31.169 -0.718 RESID 816 (M): H 8.270 8.270 7.488 0.782 RESID 817 (S): N 114.308 114.308 114.319 -0.011 RESID 817 (S): HA 4.209 4.209 4.073 0.136 RESID 817 (S): CA 60.410 60.410 60.730 -0.320 RESID 817 (S): CB 63.328 63.328 62.917 0.411 RESID 817 (S): H 8.100 8.100 7.820 0.280 RESID 818 (R): N 121.459 121.459 119.081 2.378 RESID 818 (R): HA 4.164 4.164 4.277 -0.113 RESID 818 (R): CA 57.468 57.468 57.777 -0.309 RESID 818 (R): CB 30.385 30.385 30.008 0.377 RESID 818 (R): H 7.329 7.329 7.760 -0.431 RESID 819 (E): N 119.944 119.944 119.605 0.339 RESID 819 (E): HA 4.164 4.164 4.343 -0.179 RESID 819 (E): CA 57.468 57.468 58.112 -0.644 RESID 819 (E): CB 30.526 30.526 29.965 0.561 RESID 819 (E): H 8.059 8.059 8.391 -0.332 RESID 820 (T): N 112.658 112.658 114.430 -1.772 RESID 820 (T): HA 4.309 4.309 4.516 -0.207 RESID 820 (T): CA 62.191 62.191 61.711 0.481 RESID 820 (T): CB 69.877 69.877 68.648 1.229 RESID 820 (T): H 7.789 7.789 8.027 -0.238 RESID 821 (A): N 126.145 126.145 122.598 3.547 RESID 821 (A): HA 4.332 4.332 4.278 0.054 RESID 821 (A): CA 52.816 52.816 52.793 0.023 RESID 821 (A): CB 19.459 19.459 18.830 0.629 RESID 821 (A): H 8.003 8.003 7.660 0.343 RESID 822 (D): N 120.003 120.003 116.893 3.110 RESID 822 (D): HA 4.642 4.642 4.834 -0.192 RESID 822 (D): CA 54.439 54.439 53.304 1.135 RESID 822 (D): CB 40.866 40.866 43.208 -2.342 RESID 822 (D): H 8.330 8.330 7.290 1.040 RESID 823 (T): N 114.181 114.181 117.996 -3.815 RESID 823 (T): HA 4.304 4.304 4.585 -0.281 RESID 823 (T): CA 62.284 62.284 61.612 0.672 RESID 823 (T): CB 69.738 69.738 69.631 0.107 RESID 823 (T): H 8.093 8.093 8.367 -0.274 RESID 824 (D): N 123.285 123.285 125.736 -2.451 RESID 824 (D): HA 4.651 4.651 4.585 0.066 RESID 824 (D): CA 54.595 54.595 53.753 0.842 RESID 824 (D): CB 41.145 41.145 42.715 -1.570 RESID 824 (D): H 8.426 8.426 8.675 -0.249 RESID 825 (T): N 114.970 114.970 116.746 -1.776 RESID 825 (T): HA 4.313 4.313 4.087 0.226 RESID 825 (T): CA 62.329 62.329 64.901 -2.572 RESID 825 (T): CB 69.541 69.541 68.871 0.670 RESID 825 (T): H 8.157 8.157 8.300 -0.143 RESID 826 (A): N 124.991 124.991 123.249 1.742 RESID 826 (A): HA 4.201 4.201 4.136 0.065 RESID 826 (A): CA 54.473 54.473 55.097 -0.624 RESID 826 (A): CB 18.696 18.696 18.378 0.318 RESID 826 (A): H 8.374 8.374 8.232 0.142 RESID 827 (D): N 117.795 117.795 118.222 -0.427 RESID 827 (D): HA 4.462 4.462 4.387 0.075 RESID 827 (D): CA 56.151 56.151 56.659 -0.508 RESID 827 (D): CB 40.929 40.929 40.623 0.306 RESID 827 (D): H 8.255 8.255 8.633 -0.378 RESID 828 (Q): N 120.646 120.646 118.973 1.673 RESID 828 (Q): HA 4.121 4.121 4.017 0.104 RESID 828 (Q): CA 57.950 57.950 58.839 -0.889 RESID 828 (Q): CB 28.586 28.586 28.893 -0.307 RESID 828 (Q): H 8.086 8.086 7.436 0.650 RESID 829 (V): N 120.933 120.933 119.712 1.221 RESID 829 (V): HA 3.551 3.551 3.679 -0.128 RESID 829 (V): CA 65.321 65.321 64.507 0.813 RESID 829 (V): CB 31.750 31.750 31.850 -0.100 RESID 829 (V): H 8.048 8.048 7.391 0.657 RESID 830 (M): N 119.386 119.386 120.223 -0.837 RESID 830 (M): HA 4.030 4.030 4.541 -0.511 RESID 830 (M): CA 58.013 58.013 58.434 -0.420 RESID 830 (M): CB 32.110 32.110 32.555 -0.445 RESID 830 (M): H 8.088 8.088 8.166 -0.078 RESID 831 (A): N 121.027 121.027 121.225 -0.198 RESID 831 (A): HA 4.075 4.075 4.005 0.070 RESID 831 (A): CA 54.619 54.619 55.276 -0.657 RESID 831 (A): CB 18.126 18.126 18.064 0.062 RESID 831 (A): H 7.829 7.829 8.319 -0.490 RESID 832 (S): N 114.314 114.314 114.860 -0.546 RESID 832 (S): HA 4.181 4.181 4.120 0.061 RESID 832 (S): CA 61.039 61.039 61.526 -0.487 RESID 832 (S): CB 62.671 62.671 62.651 0.020 RESID 832 (S): H 7.711 7.711 7.403 0.308 RESID 833 (F): N 121.898 121.898 120.342 1.556 RESID 833 (F): HA 4.230 4.230 4.167 0.063 RESID 833 (F): CA 58.434 58.434 59.735 -1.301 RESID 833 (F): CB 38.249 38.249 38.112 0.137 RESID 833 (F): H 7.717 7.717 7.302 0.415 RESID 834 (K): N 118.752 118.752 119.826 -1.074 RESID 834 (K): HA 3.622 3.622 4.037 -0.415 RESID 834 (K): CA 59.425 59.425 58.911 0.514 RESID 834 (K): CB 32.184 32.184 32.197 -0.013 RESID 834 (K): H 7.844 7.844 8.098 -0.254 RESID 835 (I): N 118.528 118.528 117.466 1.062 RESID 835 (I): HA 3.770 3.770 3.790 -0.020 RESID 835 (I): CA 63.719 63.719 64.184 -0.465 RESID 835 (I): CB 37.906 37.906 38.239 -0.333 RESID 835 (I): H 7.311 7.311 7.294 0.017 RESID 836 (L): N 121.176 121.176 116.012 5.164 RESID 836 (L): HA 3.990 3.990 4.343 -0.353 RESID 836 (L): CA 57.166 57.166 56.645 0.521 RESID 836 (L): CB 42.496 42.496 42.094 0.402 RESID 836 (L): H 7.617 7.617 7.133 0.484 RESID 837 (A): N 119.189 119.189 119.136 0.053 RESID 837 (A): HA 3.924 3.924 4.473 -0.549 RESID 837 (A): CA 53.417 53.417 51.001 2.416 RESID 837 (A): CB 19.392 19.392 18.416 0.976 RESID 837 (A): H 8.092 8.092 8.393 -0.301 RESID 838 (G): N 106.965 106.965 108.787 -1.822 RESID 838 (G): CA 47.029 47.029 47.094 -0.065 RESID 838 (G): H 7.667 7.667 8.014 -0.347 RESID 839 (D): N 122.392 122.392 119.842 2.550 RESID 839 (D): HA 4.517 4.517 4.668 -0.151 RESID 839 (D): CA 54.581 54.581 55.188 -0.607 RESID 839 (D): CB 40.584 40.584 40.947 -0.363 RESID 839 (D): H 8.703 8.703 8.561 0.142 RESID 840 (K): N 117.603 117.603 117.427 0.176 RESID 840 (K): HA 4.332 4.332 4.720 -0.388 RESID 840 (K): CA 55.967 55.967 54.558 1.409 RESID 840 (K): CB 33.751 33.751 35.391 -1.640 RESID 840 (K): H 7.592 7.592 7.782 -0.190 RESID 841 (N): N 116.654 116.654 117.137 -0.483 RESID 841 (N): HA 4.642 4.642 4.879 -0.237 RESID 841 (N): CA 53.696 53.696 53.114 0.582 RESID 841 (N): CB 39.256 39.256 38.908 0.348 RESID 841 (N): H 8.689 8.689 9.045 -0.356 RESID 842 (Y): N 112.231 112.231 113.458 -1.227 RESID 842 (Y): HA 5.013 5.013 4.822 0.191 RESID 842 (Y): CA 55.133 55.133 57.199 -2.066 RESID 842 (Y): CB 40.628 40.628 39.286 1.342 RESID 842 (Y): H 6.638 6.638 7.282 -0.644 RESID 843 (I): N 115.455 115.455 118.156 -2.701 RESID 843 (I): HA 4.800 4.800 4.247 0.553 RESID 843 (I): CA 59.462 59.462 59.265 0.197 RESID 843 (I): CB 43.469 43.469 42.502 0.967 RESID 843 (I): H 8.626 8.626 8.988 -0.362 RESID 844 (T): N 117.140 117.140 115.644 1.496 RESID 844 (T): HA 5.393 5.393 5.170 0.223 RESID 844 (T): CA 60.380 60.380 59.552 0.828 RESID 844 (T): CB 71.475 71.475 71.362 0.113 RESID 844 (T): H 9.329 9.329 7.953 1.376 RESID 845 (M): N 119.879 119.879 119.252 0.627 RESID 845 (M): HA 3.852 3.852 3.990 -0.138 RESID 845 (M): CA 60.389 60.389 60.759 -0.370 RESID 845 (M): CB 33.110 33.110 32.468 0.642 RESID 845 (M): H 8.555 8.555 8.783 -0.228 RESID 846 (D): N 116.360 116.360 116.452 -0.092 RESID 846 (D): HA 4.310 4.310 4.416 -0.106 RESID 846 (D): CA 57.489 57.489 56.903 0.586 RESID 846 (D): CB 40.672 40.672 40.131 0.541 RESID 846 (D): H 8.375 8.375 8.607 -0.232 RESID 847 (E): N 120.575 120.575 118.454 2.121 RESID 847 (E): HA 3.886 3.886 4.155 -0.269 RESID 847 (E): CA 59.754 59.754 58.744 1.010 RESID 847 (E): CB 29.757 29.757 30.094 -0.337 RESID 847 (E): H 7.852 7.852 7.596 0.256 RESID 848 (L): N 118.753 118.753 118.261 0.492 RESID 848 (L): HA 3.860 3.860 4.244 -0.384 RESID 848 (L): CA 58.683 58.683 58.053 0.630 RESID 848 (L): CB 42.524 42.524 41.321 1.203 RESID 848 (L): H 7.834 7.834 8.084 -0.250 RESID 849 (R): N 113.976 113.976 118.197 -4.221 RESID 849 (R): HA 3.960 3.960 4.086 -0.126 RESID 849 (R): CA 58.596 58.596 58.854 -0.258 RESID 849 (R): CB 30.145 30.145 29.950 0.195 RESID 849 (R): H 8.055 8.055 7.782 0.273 RESID 850 (R): N 118.184 118.184 118.272 -0.088 RESID 850 (R): HA 4.231 4.231 4.214 0.017 RESID 850 (R): CA 58.379 58.379 58.563 -0.184 RESID 850 (R): CB 31.113 31.113 29.912 1.201 RESID 850 (R): H 7.739 7.739 7.745 -0.006 RESID 851 (E): N 115.550 115.550 119.142 -3.592 RESID 851 (E): HA 4.380 4.380 4.290 0.090 RESID 851 (E): CA 56.994 56.994 58.073 -1.079 RESID 851 (E): CB 31.685 31.685 30.793 0.892 RESID 851 (E): H 7.591 7.591 7.713 -0.122 RESID 852 (L): N 119.170 119.170 119.625 -0.455 RESID 852 (L): HA 4.926 4.926 4.862 0.063 RESID 852 (L): CA 52.291 52.291 52.394 -0.103 RESID 852 (L): CB 42.638 42.638 41.551 1.087 RESID 852 (L): H 7.891 7.891 7.652 0.239 RESID 854 (P): HA 4.305 4.305 4.585 -0.280 RESID 854 (P): CA 66.402 66.402 62.348 4.054 RESID 854 (P): CB 32.324 32.324 32.330 -0.006 RESID 855 (D): N 114.853 114.853 118.710 -3.857 RESID 855 (D): HA 4.379 4.379 4.339 0.040 RESID 855 (D): CA 57.058 57.058 57.154 -0.096 RESID 855 (D): CB 39.239 39.239 40.016 -0.777 RESID 855 (D): H 8.796 8.796 8.639 0.157 RESID 856 (Q): N 121.513 121.513 118.509 3.004 RESID 856 (Q): HA 4.240 4.240 3.998 0.242 RESID 856 (Q): CA 58.384 58.384 58.584 -0.200 RESID 856 (Q): CB 29.343 29.343 27.892 1.451 RESID 856 (Q): H 7.471 7.471 8.437 -0.966 RESID 857 (A): N 122.821 122.821 121.896 0.925 RESID 857 (A): HA 3.830 3.830 4.019 -0.189 RESID 857 (A): CA 56.405 56.405 55.966 0.439 RESID 857 (A): CB 17.984 17.984 18.165 -0.181 RESID 857 (A): H 8.889 8.889 8.236 0.653 RESID 858 (E): N 114.091 114.091 119.355 -5.264 RESID 858 (E): HA 4.056 4.056 4.104 -0.048 RESID 858 (E): CA 58.781 58.781 59.244 -0.463 RESID 858 (E): CB 28.667 28.667 29.298 -0.631 RESID 858 (E): H 8.143 8.143 7.746 0.397 RESID 859 (Y): N 120.670 120.670 119.024 1.646 RESID 859 (Y): HA 4.127 4.127 4.288 -0.161 RESID 859 (Y): CA 61.148 61.148 61.432 -0.284 RESID 859 (Y): CB 38.738 38.738 37.837 0.901 RESID 859 (Y): H 7.708 7.708 8.724 -1.016 RESID 860 (C): N 115.848 115.848 119.612 -3.764 RESID 860 (C): HA 4.188 4.188 4.048 0.140 RESID 860 (C): CA 64.438 64.438 64.165 0.273 RESID 860 (C): CB 27.465 27.465 27.397 0.068 RESID 860 (C): H 8.119 8.119 8.002 0.117 RESID 861 (I): N 120.124 120.124 120.939 -0.815 RESID 861 (I): HA 3.364 3.364 3.570 -0.206 RESID 861 (I): CA 65.732 65.732 65.785 -0.053 RESID 861 (I): CB 38.722 38.722 37.676 1.046 RESID 861 (I): H 8.451 8.451 8.457 -0.006 RESID 862 (A): N 116.691 116.691 120.050 -3.359 RESID 862 (A): HA 4.250 4.250 4.145 0.105 RESID 862 (A): CA 53.428 53.428 54.070 -0.642 RESID 862 (A): CB 19.075 19.075 18.232 0.843 RESID 862 (A): H 7.304 7.304 8.040 -0.736 RESID 863 (R): N 117.259 117.259 115.610 1.649 RESID 863 (R): HA 4.292 4.292 4.078 0.214 RESID 863 (R): CA 56.439 56.439 55.619 0.820 RESID 863 (R): CB 31.458 31.458 32.100 -0.642 RESID 863 (R): H 7.357 7.357 7.670 -0.313 RESID 864 (M): N 117.570 117.570 120.723 -3.153 RESID 864 (M): HA 4.598 4.598 4.071 0.527 RESID 864 (M): CA 55.180 55.180 56.685 -1.505 RESID 864 (M): CB 37.428 37.428 33.741 3.687 RESID 864 (M): H 7.147 7.147 7.932 -0.785 RESID 865 (A): N 124.616 124.616 127.518 -2.902 RESID 865 (A): HA 3.933 3.933 4.789 -0.856 RESID 865 (A): CA 49.280 49.280 50.032 -0.752 RESID 865 (A): CB 18.649 18.649 18.438 0.211 RESID 865 (A): H 8.548 8.548 8.499 0.049 RESID 866 (P): HA 4.519 4.519 4.493 0.026 RESID 866 (P): CA 62.821 62.821 62.488 0.333 RESID 866 (P): CB 31.991 31.991 32.258 -0.267 RESID 867 (Y): N 122.454 122.454 124.070 -1.616 RESID 867 (Y): HA 4.155 4.155 4.626 -0.471 RESID 867 (Y): CA 56.951 56.951 58.042 -1.091 RESID 867 (Y): CB 43.347 43.347 41.048 2.299 RESID 867 (Y): H 8.127 8.127 8.180 -0.053 RESID 869 (G): N 105.881 105.881 110.272 -4.391 RESID 869 (G): CA 45.090 45.090 43.367 1.723 RESID 869 (G): H 5.440 5.440 6.310 -0.870 RESID 870 (P): HA 4.361 4.361 4.359 0.002 RESID 870 (P): CA 64.841 64.841 64.570 0.271 RESID 870 (P): CB 31.630 31.630 31.900 -0.270 RESID 871 (D): N 116.217 116.217 119.296 -3.079 RESID 871 (D): HA 4.636 4.636 4.923 -0.287 RESID 871 (D): CA 52.950 52.950 53.785 -0.835 RESID 871 (D): CB 39.150 39.150 40.871 -1.721 RESID 871 (D): H 9.263 9.263 8.096 1.167 RESID 872 (S): N 112.352 112.352 115.447 -3.095 RESID 872 (S): HA 3.530 3.530 4.324 -0.794 RESID 872 (S): CA 59.184 59.184 58.964 0.220 RESID 872 (S): CB 63.286 63.286 64.278 -0.992 RESID 872 (S): H 7.487 7.487 7.575 -0.088 RESID 873 (V): N 113.588 113.588 113.833 -0.245 RESID 873 (V): HA 4.753 4.753 4.602 0.151 RESID 873 (V): CA 58.068 58.068 58.204 -0.136 RESID 873 (V): CB 32.917 32.917 33.365 -0.449 RESID 873 (V): H 6.411 6.411 7.826 -1.415 RESID 874 (P): HA 4.330 4.330 4.461 -0.131 RESID 874 (P): CA 64.310 64.310 64.478 -0.168 RESID 874 (P): CB 31.623 31.623 31.927 -0.305 RESID 875 (G): N 112.109 112.109 106.847 5.262 RESID 875 (G): CA 45.492 45.492 44.149 1.343 RESID 875 (G): H 8.798 8.798 8.262 0.536 RESID 876 (A): N 120.267 120.267 124.028 -3.761 RESID 876 (A): HA 4.137 4.137 5.337 -1.200 RESID 876 (A): CA 53.263 53.263 50.871 2.392 RESID 876 (A): CB 20.554 20.554 20.999 -0.445 RESID 876 (A): H 7.762 7.762 7.662 0.100 RESID 877 (L): N 125.696 125.696 122.461 3.235 RESID 877 (L): HA 4.804 4.804 5.098 -0.294 RESID 877 (L): CA 54.292 54.292 53.960 0.332 RESID 877 (L): CB 44.841 44.841 46.858 -2.017 RESID 877 (L): H 9.598 9.598 9.330 0.268 RESID 878 (D): N 119.836 119.836 122.782 -2.946 RESID 878 (D): HA 4.919 4.919 5.030 -0.111 RESID 878 (D): CA 52.130 52.130 53.196 -1.066 RESID 878 (D): CB 40.798 40.798 42.456 -1.658 RESID 878 (D): H 9.028 9.028 8.764 0.264 RESID 879 (Y): N 126.600 126.600 124.192 2.408 RESID 879 (Y): HA 4.618 4.618 4.339 0.279 RESID 879 (Y): CA 59.557 59.557 59.505 0.052 RESID 879 (Y): CB 37.524 37.524 38.301 -0.777 RESID 879 (Y): H 7.454 7.454 8.257 -0.803 RESID 880 (M): N 119.910 119.910 118.993 0.917 RESID 880 (M): HA 4.619 4.619 3.811 0.808 RESID 880 (M): CA 56.205 56.205 56.314 -0.109 RESID 880 (M): CB 32.338 32.338 30.892 1.446 RESID 880 (M): H 7.620 7.620 7.446 0.174 RESID 881 (S): N 114.353 114.353 112.895 1.458 RESID 881 (S): HA 4.501 4.501 4.429 0.072 RESID 881 (S): CA 58.957 58.957 59.046 -0.089 RESID 881 (S): CB 64.284 64.284 63.436 0.848 RESID 881 (S): H 7.721 7.721 8.014 -0.293 RESID 882 (F): N 122.746 122.746 124.538 -1.792 RESID 882 (F): HA 4.749 4.749 4.759 -0.010 RESID 882 (F): CA 59.451 59.451 60.094 -0.643 RESID 882 (F): CB 40.296 40.296 39.068 1.228 RESID 882 (F): H 7.386 7.386 7.914 -0.528 RESID 883 (S): N 120.214 120.214 114.221 5.993 RESID 883 (S): HA 4.338 4.338 3.866 0.472 RESID 883 (S): CA 57.455 57.455 60.864 -3.409 RESID 883 (S): CB 64.684 64.684 62.681 2.003 RESID 883 (S): H 7.464 7.464 8.466 -1.002 RESID 884 (T): N 110.671 110.671 113.780 -3.109 RESID 884 (T): HA 4.008 4.008 4.336 -0.328 RESID 884 (T): CA 63.367 63.367 61.536 1.831 RESID 884 (T): CB 69.088 69.088 70.049 -0.961 RESID 884 (T): H 7.993 7.993 7.600 0.393 RESID 885 (A): N 125.453 125.453 124.158 1.295 RESID 885 (A): HA 4.270 4.270 4.708 -0.438 RESID 885 (A): CA 52.160 52.160 52.130 0.030 RESID 885 (A): CB 19.310 19.310 20.929 -1.619 RESID 885 (A): H 7.905 7.905 7.464 0.441 RESID 886 (L): N 120.791 120.791 119.390 1.401 RESID 886 (L): HA 4.047 4.047 5.761 -1.714 RESID 886 (L): CA 55.496 55.496 53.643 1.853 RESID 886 (L): CB 42.339 42.339 45.341 -3.002 RESID 886 (L): H 8.087 8.087 8.164 -0.077 RESID 887 (Y): N 121.620 121.620 115.996 5.624 RESID 887 (Y): HA 4.403 4.403 5.001 -0.598 RESID 887 (Y): CA 58.794 58.794 57.592 1.202 RESID 887 (Y): CB 38.621 38.621 38.912 -0.291 RESID 887 (Y): H 8.272 8.272 8.475 -0.203 RESID 888 (G): N 112.443 112.443 109.039 3.404 RESID 888 (G): CA 45.195 45.195 44.295 0.900 RESID 888 (G): H 8.087 8.087 7.509 0.578 RESID 889 (E): N 120.272 120.272 120.180 0.092 RESID 889 (E): HA 4.295 4.295 4.550 -0.255 RESID 889 (E): CA 56.593 56.593 56.336 0.257 RESID 889 (E): CB 30.601 30.601 30.418 0.183 RESID 889 (E): H 7.991 7.991 8.403 -0.412 RESID 890 (S): N 116.330 116.330 116.683 -0.353 RESID 890 (S): HA 4.452 4.452 4.587 -0.135 RESID 890 (S): CA 58.334 58.334 58.076 0.258 RESID 890 (S): CB 64.174 64.174 64.267 -0.093 RESID 890 (S): H 8.325 8.325 8.534 -0.209 RESID 891 (D): N 122.987 122.987 118.597 4.390 RESID 891 (D): HA 4.652 4.652 4.836 -0.184 RESID 891 (D): CA 54.534 54.534 53.844 0.690 RESID 891 (D): CB 40.981 40.981 40.819 0.162 RESID 891 (D): H 8.387 8.387 8.623 -0.236 N HA C CA CB H RESID 744 (S): -0.062 -0.198 ----- 0.538 0.572 0.596 RESID 745 (Q): 0.576 -0.092 ----- -0.669 0.014 0.104 RESID 746 (E): 1.793 -0.120 ----- 1.175 0.406 -0.106 RESID 747 (Q): 0.781 -0.573 ----- -0.266 -0.293 0.494 RESID 748 (M): 1.300 -0.242 ----- -1.006 -1.274 0.215 RESID 749 (N): -1.841 0.066 ----- -0.909 -0.430 0.249 RESID 750 (E): 2.550 0.177 ----- 0.815 0.407 0.041 RESID 751 (F): -1.568 0.417 ----- -3.077 -1.469 0.452 RESID 752 (R): 0.706 -0.194 ----- -3.040 0.279 0.140 RESID 753 (A): -0.987 -0.017 ----- 0.139 -0.290 -0.379 RESID 754 (S): -0.467 0.128 ----- 1.298 -0.204 -0.021 RESID 755 (F): -1.751 -0.357 ----- 1.802 1.104 0.219 RESID 756 (N): -3.651 0.767 ----- 0.459 -0.566 0.736 RESID 757 (H): 0.344 -0.154 ----- -0.004 -0.057 -0.053 RESID 758 (F): -0.861 -0.408 ----- 0.381 0.141 -0.737 RESID 759 (D): 2.031 -0.139 ----- 0.152 -0.315 -1.023 RESID 760 (R): 1.340 0.047 ----- 1.521 0.030 0.086 RESID 761 (D): -2.695 -0.066 ----- -1.279 -1.704 0.806 RESID 762 (H): 0.915 -0.121 ----- -0.411 -0.230 0.120 RESID 763 (S): 2.262 0.138 ----- 0.142 0.838 1.314 RESID 764 (G): 7.958 ----- ----- 0.361 ----- 1.899 RESID 765 (T): -0.624 0.001 ----- -1.236 0.805 0.400 RESID 766 (L): -2.579 0.142 ----- -0.142 -1.748 0.073 RESID 767 (G): 1.532 ----- ----- 0.670 ----- 0.331 RESID 768 (P): ----- -0.170 ----- 1.404 -0.043 ----- RESID 769 (E): -4.986 0.037 ----- -0.243 -0.291 -0.261 RESID 770 (E): 0.570 -0.118 ----- -0.307 0.909 -0.289 RESID 771 (F): 0.556 0.152 ----- -0.803 -0.159 0.516 RESID 772 (K): -0.115 -0.771 ----- 0.949 -0.640 0.710 RESID 773 (A): -2.651 -0.350 ----- 0.525 -0.432 -0.876 RESID 774 (C): 5.218 0.301 ----- -0.097 -0.681 0.092 RESID 775 (L): 0.530 0.258 ----- 1.137 -0.754 1.352 RESID 776 (I): 2.946 0.137 ----- 0.976 0.686 1.074 RESID 777 (S): 5.227 0.140 ----- 0.960 -0.098 0.700 RESID 778 (L): 5.122 0.097 ----- 0.017 -0.526 -0.050 RESID 779 (G): 1.808 ----- ----- 0.663 ----- 0.391 RESID 780 (Y): 1.511 -0.430 ----- 2.621 -1.628 0.445 RESID 781 (D): 2.522 0.022 ----- -0.191 -0.012 -0.224 RESID 782 (I): 2.332 0.013 ----- -1.533 1.702 -0.759 RESID 783 (G): -0.706 ----- ----- -0.604 ----- 0.314 RESID 784 (N): 1.505 0.656 ----- -2.492 -0.299 -0.094 RESID 785 (D): 0.875 -0.085 ----- -0.397 -1.726 -0.080 RESID 786 (P): ----- -0.043 ----- 1.167 -0.140 ----- RESID 787 (Q): -1.055 -0.017 ----- 0.612 0.626 -0.033 RESID 788 (G): 3.804 ----- ----- 0.837 ----- 0.207 RESID 789 (E): -0.638 0.075 ----- -0.320 0.181 0.018 RESID 790 (A): 2.391 0.106 ----- -0.091 -0.620 0.425 RESID 791 (E): 5.480 0.496 ----- 1.245 -1.347 0.574 RESID 792 (F): -2.329 -0.019 ----- 0.832 -0.710 0.182 RESID 793 (A): -2.330 0.290 ----- -0.535 -0.509 -0.116 RESID 794 (R): 5.672 -0.134 ----- 1.435 0.344 0.652 RESID 795 (I): 0.083 -0.115 ----- 1.156 0.424 0.912 RESID 796 (M): 1.091 0.294 ----- -2.887 -2.259 0.424 RESID 797 (S): 0.162 -0.103 ----- -0.362 0.045 0.197 RESID 798 (I): 0.817 -0.123 ----- 0.233 -0.041 -0.249 RESID 799 (V): -1.272 0.206 ----- -0.411 -0.088 0.001 RESID 800 (D): 0.022 0.222 ----- -0.081 -0.169 0.558 RESID 801 (P): ----- -0.232 ----- 0.957 -0.528 ----- RESID 802 (N): -2.132 0.089 ----- -0.024 -0.327 1.124 RESID 803 (R): 1.227 -0.259 ----- 0.397 -0.584 0.123 RESID 804 (L): 2.926 0.045 ----- 0.296 0.496 1.533 RESID 805 (G): 4.510 ----- ----- -0.092 ----- 1.797 RESID 806 (V): -2.392 -0.628 ----- -0.040 1.284 -0.744 RESID 807 (V): 3.515 -0.268 ----- 1.200 -1.813 0.287 RESID 808 (T): -2.164 -0.066 ----- 3.414 -1.367 -0.261 RESID 809 (F): -1.978 -0.977 ----- -0.543 -0.530 0.153 RESID 810 (Q): -1.448 -0.090 ----- 0.619 0.401 0.353 RESID 811 (A): -1.506 0.158 ----- 0.497 0.616 0.285 RESID 812 (F): 2.981 0.339 ----- 1.080 0.426 0.387 RESID 813 (I): 1.672 0.521 ----- -0.528 0.149 1.796 RESID 814 (D): 3.113 0.038 ----- 0.486 -0.503 1.033 RESID 815 (F): 5.468 -0.206 ----- 2.314 1.239 0.953 RESID 816 (M): -4.158 -0.430 ----- -1.600 -0.718 0.782 RESID 817 (S): -0.011 0.136 ----- -0.320 0.411 0.280 RESID 818 (R): 2.378 -0.113 ----- -0.309 0.377 -0.431 RESID 819 (E): 0.339 -0.179 ----- -0.644 0.561 -0.332 RESID 820 (T): -1.772 -0.207 ----- 0.481 1.229 -0.238 RESID 821 (A): 3.547 0.054 ----- 0.023 0.629 0.343 RESID 822 (D): 3.110 -0.192 ----- 1.135 -2.342 1.040 RESID 823 (T): -3.815 -0.281 ----- 0.672 0.107 -0.274 RESID 824 (D): -2.451 0.066 ----- 0.842 -1.570 -0.249 RESID 825 (T): -1.776 0.226 ----- -2.572 0.670 -0.143 RESID 826 (A): 1.742 0.065 ----- -0.624 0.318 0.142 RESID 827 (D): -0.427 0.075 ----- -0.508 0.306 -0.378 RESID 828 (Q): 1.673 0.104 ----- -0.889 -0.307 0.650 RESID 829 (V): 1.221 -0.128 ----- 0.813 -0.100 0.657 RESID 830 (M): -0.837 -0.511 ----- -0.420 -0.445 -0.078 RESID 831 (A): -0.198 0.070 ----- -0.657 0.062 -0.490 RESID 832 (S): -0.546 0.061 ----- -0.487 0.020 0.308 RESID 833 (F): 1.556 0.063 ----- -1.301 0.137 0.415 RESID 834 (K): -1.074 -0.415 ----- 0.514 -0.013 -0.254 RESID 835 (I): 1.062 -0.020 ----- -0.465 -0.333 0.017 RESID 836 (L): 5.164 -0.353 ----- 0.521 0.402 0.484 RESID 837 (A): 0.053 -0.549 ----- 2.416 0.976 -0.301 RESID 838 (G): -1.822 ----- ----- -0.065 ----- -0.347 RESID 839 (D): 2.550 -0.151 ----- -0.607 -0.363 0.142 RESID 840 (K): 0.176 -0.388 ----- 1.409 -1.640 -0.190 RESID 841 (N): -0.483 -0.237 ----- 0.582 0.348 -0.356 RESID 842 (Y): -1.227 0.191 ----- -2.066 1.342 -0.644 RESID 843 (I): -2.701 0.553 ----- 0.197 0.967 -0.362 RESID 844 (T): 1.496 0.223 ----- 0.828 0.113 1.376 RESID 845 (M): 0.627 -0.138 ----- -0.370 0.642 -0.228 RESID 846 (D): -0.092 -0.106 ----- 0.586 0.541 -0.232 RESID 847 (E): 2.121 -0.269 ----- 1.010 -0.337 0.256 RESID 848 (L): 0.492 -0.384 ----- 0.630 1.203 -0.250 RESID 849 (R): -4.221 -0.126 ----- -0.258 0.195 0.273 RESID 850 (R): -0.088 0.017 ----- -0.184 1.201 -0.006 RESID 851 (E): -3.592 0.090 ----- -1.079 0.892 -0.122 RESID 852 (L): -0.455 0.063 ----- -0.103 1.087 0.239 RESID 854 (P): ----- -0.280 ----- 4.054 -0.006 ----- RESID 855 (D): -3.857 0.040 ----- -0.096 -0.777 0.157 RESID 856 (Q): 3.004 0.242 ----- -0.200 1.451 -0.966 RESID 857 (A): 0.925 -0.189 ----- 0.439 -0.181 0.653 RESID 858 (E): -5.264 -0.048 ----- -0.463 -0.631 0.397 RESID 859 (Y): 1.646 -0.161 ----- -0.284 0.901 -1.016 RESID 860 (C): -3.764 0.140 ----- 0.273 0.068 0.117 RESID 861 (I): -0.815 -0.206 ----- -0.053 1.046 -0.006 RESID 862 (A): -3.359 0.105 ----- -0.642 0.843 -0.736 RESID 863 (R): 1.649 0.214 ----- 0.820 -0.642 -0.313 RESID 864 (M): -3.153 0.527 ----- -1.505 3.687 -0.785 RESID 865 (A): -2.902 -0.856 ----- -0.752 0.211 0.049 RESID 866 (P): ----- 0.026 ----- 0.333 -0.267 ----- RESID 867 (Y): -1.616 -0.471 ----- -1.091 2.299 -0.053 RESID 869 (G): -4.391 ----- ----- 1.723 ----- -0.870 RESID 870 (P): ----- 0.002 ----- 0.271 -0.270 ----- RESID 871 (D): -3.079 -0.287 ----- -0.835 -1.721 1.167 RESID 872 (S): -3.095 -0.794 ----- 0.220 -0.992 -0.088 RESID 873 (V): -0.245 0.151 ----- -0.136 -0.449 -1.415 RESID 874 (P): ----- -0.131 ----- -0.168 -0.305 ----- RESID 875 (G): 5.262 ----- ----- 1.343 ----- 0.536 RESID 876 (A): -3.761 -1.200 ----- 2.392 -0.445 0.100 RESID 877 (L): 3.235 -0.294 ----- 0.332 -2.017 0.268 RESID 878 (D): -2.946 -0.111 ----- -1.066 -1.658 0.264 RESID 879 (Y): 2.408 0.279 ----- 0.052 -0.777 -0.803 RESID 880 (M): 0.917 0.808 ----- -0.109 1.446 0.174 RESID 881 (S): 1.458 0.072 ----- -0.089 0.848 -0.293 RESID 882 (F): -1.792 -0.010 ----- -0.643 1.228 -0.528 RESID 883 (S): 5.993 0.472 ----- -3.409 2.003 -1.002 RESID 884 (T): -3.109 -0.328 ----- 1.831 -0.961 0.393 RESID 885 (A): 1.295 -0.438 ----- 0.030 -1.619 0.441 RESID 886 (L): 1.401 -1.714 ----- 1.853 -3.002 -0.077 RESID 887 (Y): 5.624 -0.598 ----- 1.202 -0.291 -0.203 RESID 888 (G): 3.404 ----- ----- 0.900 ----- 0.578 RESID 889 (E): 0.092 -0.255 ----- 0.257 0.183 -0.412 RESID 890 (S): -0.353 -0.135 ----- 0.258 -0.093 -0.209 RESID 891 (D): 4.390 -0.184 ----- 0.690 0.162 -0.236 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 140 Average Difference: -0.329 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 157 Average Difference: 0.061 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 147 Average Difference: -0.109 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 137 Average Difference: 0.043 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 140 Average Difference: -0.128 +/- 0.589 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 743 (I): N 122.085 122.085 127.253 -5.168 RESID 743 (I): HA 4.356 4.356 4.212 0.144 RESID 743 (I): CA 60.624 60.624 61.505 -0.881 RESID 743 (I): CB 39.023 39.023 38.976 0.047 RESID 743 (I): H 8.122 8.122 8.455 -0.333 RESID 744 (S): N 123.378 123.378 121.958 1.420 RESID 744 (S): HA 4.472 4.472 4.611 -0.139 RESID 744 (S): CA 57.581 57.581 57.551 0.030 RESID 744 (S): CB 65.276 65.276 64.712 0.564 RESID 744 (S): H 8.844 8.844 8.400 0.444 RESID 745 (Q): N 121.612 121.612 121.870 -0.258 RESID 745 (Q): HA 3.978 3.978 4.093 -0.115 RESID 745 (Q): CA 58.887 58.887 59.285 -0.398 RESID 745 (Q): CB 28.526 28.526 28.395 0.131 RESID 745 (Q): H 9.035 9.035 8.934 0.101 RESID 746 (E): N 118.618 118.618 117.412 1.206 RESID 746 (E): HA 4.034 4.034 4.132 -0.098 RESID 746 (E): CA 60.297 60.297 58.874 1.423 RESID 746 (E): CB 28.944 28.944 28.740 0.204 RESID 746 (E): H 8.718 8.718 8.763 -0.045 RESID 747 (Q): N 120.436 120.436 119.883 0.553 RESID 747 (Q): HA 3.824 3.824 4.211 -0.387 RESID 747 (Q): CA 58.504 58.504 58.879 -0.375 RESID 747 (Q): CB 28.955 28.955 29.099 -0.144 RESID 747 (Q): H 7.821 7.821 7.300 0.521 RESID 748 (M): N 119.174 119.174 117.669 1.505 RESID 748 (M): HA 4.228 4.228 4.502 -0.274 RESID 748 (M): CA 58.305 58.305 59.280 -0.975 RESID 748 (M): CB 30.922 30.922 32.218 -1.296 RESID 748 (M): H 8.477 8.477 8.279 0.198 RESID 749 (N): N 117.610 117.610 119.556 -1.946 RESID 749 (N): HA 4.505 4.505 4.439 0.066 RESID 749 (N): CA 55.962 55.962 56.829 -0.867 RESID 749 (N): CB 37.905 37.905 38.391 -0.486 RESID 749 (N): H 8.302 8.302 7.999 0.303 RESID 750 (E): N 122.737 122.737 120.259 2.478 RESID 750 (E): HA 4.246 4.246 4.084 0.162 RESID 750 (E): CA 59.525 59.525 58.690 0.835 RESID 750 (E): CB 29.409 29.409 29.049 0.360 RESID 750 (E): H 7.789 7.789 7.840 -0.051 RESID 751 (F): N 120.358 120.358 121.701 -1.343 RESID 751 (F): HA 4.978 4.978 4.334 0.644 RESID 751 (F): CA 58.643 58.643 62.304 -3.661 RESID 751 (F): CB 37.478 37.478 38.830 -1.352 RESID 751 (F): H 8.772 8.772 8.507 0.265 RESID 752 (R): N 120.173 120.173 119.547 0.626 RESID 752 (R): HA 4.147 4.147 4.349 -0.202 RESID 752 (R): CA 56.801 56.801 59.933 -3.132 RESID 752 (R): CB 30.362 30.362 30.146 0.216 RESID 752 (R): H 8.990 8.990 8.725 0.265 RESID 753 (A): N 120.965 120.965 121.911 -0.946 RESID 753 (A): HA 4.255 4.255 4.220 0.035 RESID 753 (A): CA 55.425 55.425 55.154 0.271 RESID 753 (A): CB 18.012 18.012 18.230 -0.218 RESID 753 (A): H 8.136 8.136 8.567 -0.431 RESID 754 (S): N 115.350 115.350 115.755 -0.405 RESID 754 (S): HA 4.451 4.451 4.332 0.119 RESID 754 (S): CA 63.045 63.045 62.761 0.284 RESID 754 (S): CB 63.111 63.111 63.328 -0.217 RESID 754 (S): H 8.366 8.366 8.522 -0.156 RESID 755 (F): N 121.902 121.902 122.998 -1.096 RESID 755 (F): HA 3.986 3.986 4.330 -0.344 RESID 755 (F): CA 62.353 62.353 60.286 2.067 RESID 755 (F): CB 40.165 40.165 39.212 0.954 RESID 755 (F): H 8.498 8.498 8.444 0.054 RESID 756 (N): N 114.071 114.071 117.834 -3.763 RESID 756 (N): HA 4.530 4.530 3.785 0.745 RESID 756 (N): CA 55.804 55.804 55.401 0.403 RESID 756 (N): CB 37.933 37.933 38.578 -0.645 RESID 756 (N): H 8.722 8.722 8.313 0.409 RESID 757 (H): N 119.524 119.524 118.963 0.561 RESID 757 (H): HA 4.122 4.122 4.291 -0.169 RESID 757 (H): CA 59.470 59.470 59.920 -0.451 RESID 757 (H): CB 30.047 30.047 30.136 -0.089 RESID 757 (H): H 8.027 8.027 8.056 -0.029 RESID 758 (F): N 113.439 113.439 117.391 -3.952 RESID 758 (F): HA 4.107 4.107 4.518 -0.411 RESID 758 (F): CA 60.068 60.068 60.016 0.052 RESID 758 (F): CB 39.988 39.988 39.674 0.314 RESID 758 (F): H 7.322 7.322 8.264 -0.942 RESID 759 (D): N 121.632 121.632 119.688 1.944 RESID 759 (D): HA 4.616 4.616 4.731 -0.115 RESID 759 (D): CA 52.608 52.608 52.457 0.151 RESID 759 (D): CB 38.681 38.681 38.939 -0.258 RESID 759 (D): H 7.439 7.439 8.489 -1.050 RESID 760 (R): N 123.429 123.429 121.736 1.693 RESID 760 (R): HA 3.825 3.825 3.835 -0.010 RESID 760 (R): CA 58.631 58.631 57.552 1.079 RESID 760 (R): CB 30.073 30.073 30.092 -0.019 RESID 760 (R): H 7.797 7.797 7.763 0.034 RESID 761 (D): N 115.027 115.027 117.260 -2.233 RESID 761 (D): HA 4.481 4.481 4.562 -0.081 RESID 761 (D): CA 52.478 52.478 53.640 -1.162 RESID 761 (D): CB 39.500 39.500 41.132 -1.632 RESID 761 (D): H 8.470 8.470 7.817 0.653 RESID 762 (H): N 117.442 117.442 116.068 1.374 RESID 762 (H): HA 4.237 4.237 4.408 -0.171 RESID 762 (H): CA 56.493 56.493 56.757 -0.264 RESID 762 (H): CB 26.581 26.581 26.998 -0.417 RESID 762 (H): H 7.716 7.716 7.603 0.113 RESID 763 (S): N 117.624 117.624 115.215 2.409 RESID 763 (S): HA 4.441 4.441 4.416 0.025 RESID 763 (S): CA 59.706 59.706 60.209 -0.503 RESID 763 (S): CB 65.228 65.228 64.304 0.924 RESID 763 (S): H 9.708 9.708 8.456 1.252 RESID 764 (G): N 117.320 117.320 109.336 7.984 RESID 764 (G): CA 45.759 45.759 46.001 -0.242 RESID 764 (G): H 11.185 11.185 9.222 1.963 RESID 765 (T): N 110.392 110.392 110.535 -0.143 RESID 765 (T): HA 5.197 5.197 5.227 -0.030 RESID 765 (T): CA 59.125 59.125 60.636 -1.511 RESID 765 (T): CB 73.022 73.022 72.132 0.890 RESID 765 (T): H 7.972 7.972 7.393 0.579 RESID 766 (L): N 117.658 117.658 119.706 -2.048 RESID 766 (L): HA 4.824 4.824 4.686 0.138 RESID 766 (L): CA 52.752 52.752 53.204 -0.452 RESID 766 (L): CB 45.213 45.213 46.806 -1.593 RESID 766 (L): H 8.589 8.589 8.432 0.157 RESID 767 (G): N 108.644 108.644 107.229 1.415 RESID 767 (G): CA 43.936 43.936 43.465 0.471 RESID 767 (G): H 8.601 8.601 9.183 -0.582 RESID 768 (P): HA 4.281 4.281 4.422 -0.141 RESID 768 (P): CA 66.873 66.873 65.618 1.255 RESID 768 (P): CB 32.191 32.191 32.205 -0.014 RESID 769 (E): N 115.170 115.170 119.822 -4.652 RESID 769 (E): HA 3.932 3.932 3.862 0.070 RESID 769 (E): CA 59.773 59.773 59.651 0.122 RESID 769 (E): CB 28.828 28.828 28.855 -0.027 RESID 769 (E): H 8.649 8.649 9.001 -0.352 RESID 770 (E): N 121.294 121.294 120.501 0.793 RESID 770 (E): HA 4.113 4.113 4.223 -0.110 RESID 770 (E): CA 59.618 59.618 59.456 0.162 RESID 770 (E): CB 30.303 30.303 29.625 0.678 RESID 770 (E): H 7.846 7.846 8.090 -0.244 RESID 771 (F): N 119.292 119.292 118.937 0.355 RESID 771 (F): HA 4.242 4.242 4.094 0.148 RESID 771 (F): CA 59.104 59.104 59.919 -0.815 RESID 771 (F): CB 38.726 38.726 38.861 -0.135 RESID 771 (F): H 8.876 8.876 8.564 0.312 RESID 772 (K): N 120.139 120.139 120.325 -0.186 RESID 772 (K): HA 3.176 3.176 3.926 -0.750 RESID 772 (K): CA 60.485 60.485 59.556 0.929 RESID 772 (K): CB 31.684 31.684 32.290 -0.606 RESID 772 (K): H 8.404 8.404 7.871 0.533 RESID 773 (A): N 118.856 118.856 121.543 -2.687 RESID 773 (A): HA 3.792 3.792 4.133 -0.341 RESID 773 (A): CA 54.967 54.967 54.328 0.638 RESID 773 (A): CB 17.946 17.946 18.301 -0.355 RESID 773 (A): H 7.180 7.180 7.889 -0.709 RESID 774 (C): N 121.600 121.600 116.945 4.655 RESID 774 (C): HA 3.186 3.186 2.713 0.473 RESID 774 (C): CA 61.579 61.579 61.804 -0.225 RESID 774 (C): CB 26.030 26.030 26.523 -0.493 RESID 774 (C): H 7.731 7.731 7.603 0.128 RESID 775 (L): N 120.029 120.029 119.709 0.320 RESID 775 (L): HA 3.839 3.839 3.596 0.243 RESID 775 (L): CA 58.349 58.349 57.520 0.829 RESID 775 (L): CB 40.528 40.528 41.005 -0.477 RESID 775 (L): H 8.353 8.353 6.978 1.375 RESID 776 (I): N 121.900 121.900 117.604 4.296 RESID 776 (I): HA 4.229 4.229 4.180 0.049 RESID 776 (I): CA 65.523 65.523 64.349 1.174 RESID 776 (I): CB 38.261 38.261 37.342 0.919 RESID 776 (I): H 8.405 8.405 8.010 0.395 RESID 777 (S): N 119.490 119.490 116.537 2.953 RESID 777 (S): HA 4.435 4.435 4.288 0.147 RESID 777 (S): CA 61.843 61.843 61.256 0.587 RESID 777 (S): CB 62.953 62.953 62.980 -0.027 RESID 777 (S): H 8.144 8.144 7.808 0.336 RESID 778 (L): N 122.142 122.142 119.602 2.540 RESID 778 (L): HA 4.642 4.642 4.516 0.126 RESID 778 (L): CA 55.077 55.077 55.327 -0.250 RESID 778 (L): CB 42.620 42.620 42.790 -0.170 RESID 778 (L): H 7.644 7.644 7.745 -0.102 RESID 779 (G): N 106.613 106.613 105.398 1.215 RESID 779 (G): CA 45.150 45.150 44.530 0.620 RESID 779 (G): H 7.982 7.982 7.605 0.377 RESID 780 (Y): N 121.620 121.620 119.291 2.329 RESID 780 (Y): HA 4.165 4.165 4.535 -0.370 RESID 780 (Y): CA 59.373 59.373 57.584 1.789 RESID 780 (Y): CB 38.394 38.394 39.585 -1.191 RESID 780 (Y): H 8.174 8.174 7.737 0.437 RESID 781 (D): N 124.225 124.225 121.931 2.294 RESID 781 (D): HA 4.689 4.689 4.752 -0.063 RESID 781 (D): CA 53.565 53.565 53.498 0.067 RESID 781 (D): CB 40.115 40.115 40.716 -0.601 RESID 781 (D): H 8.650 8.650 8.799 -0.149 RESID 782 (I): N 123.492 123.492 120.607 2.885 RESID 782 (I): HA 4.249 4.249 4.277 -0.028 RESID 782 (I): CA 59.490 59.490 60.814 -1.324 RESID 782 (I): CB 38.425 38.425 37.281 1.144 RESID 782 (I): H 7.300 7.300 7.886 -0.586 RESID 783 (G): N 113.404 113.404 113.139 0.265 RESID 783 (G): CA 44.630 44.630 45.499 -0.869 RESID 783 (G): H 8.345 8.345 7.595 0.750 RESID 784 (N): N 119.115 119.115 117.864 1.251 RESID 784 (N): HA 4.928 4.928 4.727 0.201 RESID 784 (N): CA 52.055 52.055 52.518 -0.463 RESID 784 (N): CB 37.467 37.467 37.967 -0.500 RESID 784 (N): H 8.476 8.476 8.582 -0.106 RESID 785 (D): N 119.675 119.675 120.482 -0.807 RESID 785 (D): HA 4.820 4.820 4.970 -0.150 RESID 785 (D): CA 52.365 52.365 52.146 0.219 RESID 785 (D): CB 39.736 39.736 41.297 -1.561 RESID 785 (D): H 8.081 8.081 7.706 0.375 RESID 786 (P): HA 4.306 4.306 4.251 0.055 RESID 786 (P): CA 66.213 66.213 64.937 1.276 RESID 786 (P): CB 31.980 31.980 32.207 -0.227 RESID 787 (Q): N 118.154 118.154 119.361 -1.207 RESID 787 (Q): HA 4.178 4.178 4.206 -0.028 RESID 787 (Q): CA 59.433 59.433 58.843 0.590 RESID 787 (Q): CB 27.668 27.668 27.078 0.590 RESID 787 (Q): H 8.413 8.413 8.468 -0.055 RESID 788 (G): N 113.343 113.343 109.518 3.825 RESID 788 (G): CA 47.451 47.451 46.652 0.799 RESID 788 (G): H 8.644 8.644 8.568 0.076 RESID 789 (E): N 121.232 121.232 122.256 -1.024 RESID 789 (E): HA 4.161 4.161 4.077 0.084 RESID 789 (E): CA 59.433 59.433 60.008 -0.575 RESID 789 (E): CB 29.641 29.641 29.595 0.046 RESID 789 (E): H 8.539 8.539 8.618 -0.079 RESID 790 (A): N 122.805 122.805 120.881 1.924 RESID 790 (A): HA 4.273 4.273 4.145 0.128 RESID 790 (A): CA 54.948 54.948 55.027 -0.079 RESID 790 (A): CB 17.901 17.901 18.437 -0.536 RESID 790 (A): H 8.035 8.035 7.597 0.438 RESID 791 (E): N 122.504 122.504 116.816 5.688 RESID 791 (E): HA 4.749 4.749 4.203 0.546 RESID 791 (E): CA 58.467 58.467 57.541 0.926 RESID 791 (E): CB 28.579 28.579 29.988 -1.409 RESID 791 (E): H 8.309 8.309 7.673 0.636 RESID 792 (F): N 119.966 119.966 122.513 -2.547 RESID 792 (F): HA 4.198 4.198 4.166 0.032 RESID 792 (F): CA 61.619 61.619 60.828 0.791 RESID 792 (F): CB 38.465 38.465 39.012 -0.547 RESID 792 (F): H 8.835 8.835 8.570 0.265 RESID 793 (A): N 119.978 119.978 121.391 -1.413 RESID 793 (A): HA 3.906 3.906 3.658 0.248 RESID 793 (A): CA 55.020 55.020 54.790 0.230 RESID 793 (A): CB 17.636 17.636 18.144 -0.508 RESID 793 (A): H 8.147 8.147 8.441 -0.294 RESID 794 (R): N 121.286 121.286 117.522 3.764 RESID 794 (R): HA 3.937 3.937 4.111 -0.174 RESID 794 (R): CA 59.636 59.636 57.570 2.066 RESID 794 (R): CB 30.257 30.257 29.868 0.389 RESID 794 (R): H 7.953 7.953 7.401 0.552 RESID 795 (I): N 121.594 121.594 121.145 0.449 RESID 795 (I): HA 3.311 3.311 3.434 -0.123 RESID 795 (I): CA 66.176 66.176 65.046 1.131 RESID 795 (I): CB 38.334 38.334 37.711 0.623 RESID 795 (I): H 8.091 8.091 7.685 0.406 RESID 796 (M): N 118.593 118.593 117.445 1.148 RESID 796 (M): HA 4.266 4.266 4.070 0.196 RESID 796 (M): CA 56.204 56.204 59.130 -2.925 RESID 796 (M): CB 29.453 29.453 31.826 -2.373 RESID 796 (M): H 8.543 8.543 8.145 0.398 RESID 797 (S): N 114.792 114.792 114.357 0.435 RESID 797 (S): HA 4.131 4.131 4.251 -0.120 RESID 797 (S): CA 61.233 61.233 61.541 -0.308 RESID 797 (S): CB 63.017 63.017 62.909 0.108 RESID 797 (S): H 7.740 7.740 7.385 0.355 RESID 798 (I): N 121.041 121.041 120.383 0.658 RESID 798 (I): HA 3.869 3.869 3.964 -0.095 RESID 798 (I): CA 63.939 63.939 63.834 0.105 RESID 798 (I): CB 38.891 38.891 38.922 -0.031 RESID 798 (I): H 7.352 7.352 7.563 -0.211 RESID 799 (V): N 110.418 110.418 111.871 -1.453 RESID 799 (V): HA 4.211 4.211 3.993 0.218 RESID 799 (V): CA 63.184 63.184 63.559 -0.375 RESID 799 (V): CB 32.410 32.410 32.511 -0.102 RESID 799 (V): H 7.806 7.806 7.815 -0.009 RESID 800 (D): N 119.703 119.703 118.730 0.973 RESID 800 (D): HA 5.257 5.257 5.017 0.240 RESID 800 (D): CA 51.735 51.735 51.792 -0.057 RESID 800 (D): CB 41.334 41.334 41.425 -0.091 RESID 800 (D): H 8.124 8.124 7.541 0.583 RESID 801 (P): HA 4.360 4.360 4.583 -0.223 RESID 801 (P): CA 65.035 65.035 64.103 0.932 RESID 801 (P): CB 31.897 31.897 32.398 -0.501 RESID 802 (N): N 115.156 115.156 117.416 -2.260 RESID 802 (N): HA 4.779 4.779 4.656 0.123 RESID 802 (N): CA 53.228 53.228 53.212 0.016 RESID 802 (N): CB 38.214 38.214 38.457 -0.243 RESID 802 (N): H 8.967 8.967 7.848 1.119 RESID 803 (R): N 117.568 117.568 116.656 0.912 RESID 803 (R): HA 3.849 3.849 4.107 -0.258 RESID 803 (R): CA 56.976 56.976 56.586 0.390 RESID 803 (R): CB 26.440 26.440 27.160 -0.720 RESID 803 (R): H 8.013 8.013 7.955 0.058 RESID 804 (L): N 122.899 122.899 119.954 2.945 RESID 804 (L): HA 4.212 4.212 4.157 0.055 RESID 804 (L): CA 56.161 56.161 55.859 0.302 RESID 804 (L): CB 42.888 42.888 42.411 0.477 RESID 804 (L): H 10.338 10.338 8.761 1.577 RESID 805 (G): N 110.909 110.909 106.679 4.230 RESID 805 (G): CA 45.281 45.281 45.416 -0.135 RESID 805 (G): H 10.955 10.955 9.065 1.890 RESID 806 (V): N 111.683 111.683 114.275 -2.592 RESID 806 (V): HA 4.583 4.583 5.163 -0.580 RESID 806 (V): CA 59.415 59.415 59.991 -0.576 RESID 806 (V): CB 36.303 36.303 35.564 0.739 RESID 806 (V): H 6.806 6.806 7.497 -0.691 RESID 807 (V): N 123.649 123.649 121.005 2.644 RESID 807 (V): HA 4.186 4.186 4.415 -0.229 RESID 807 (V): CA 61.680 61.680 60.430 1.250 RESID 807 (V): CB 32.903 32.903 35.650 -2.747 RESID 807 (V): H 9.156 9.156 8.849 0.307 RESID 808 (T): N 116.404 116.404 118.907 -2.503 RESID 808 (T): HA 4.782 4.782 4.779 0.003 RESID 808 (T): CA 62.526 62.526 59.897 2.629 RESID 808 (T): CB 69.707 69.707 71.180 -1.474 RESID 808 (T): H 7.948 7.948 8.152 -0.204 RESID 809 (F): N 121.514 121.514 124.007 -2.493 RESID 809 (F): HA 3.502 3.502 4.412 -0.910 RESID 809 (F): CA 61.778 61.778 62.445 -0.667 RESID 809 (F): CB 38.435 38.435 38.811 -0.376 RESID 809 (F): H 8.528 8.528 8.305 0.223 RESID 810 (Q): N 116.869 116.869 118.323 -1.454 RESID 810 (Q): HA 3.621 3.621 3.678 -0.057 RESID 810 (Q): CA 58.548 58.548 58.045 0.503 RESID 810 (Q): CB 28.397 28.397 27.953 0.444 RESID 810 (Q): H 8.638 8.638 8.289 0.349 RESID 811 (A): N 121.318 121.318 122.621 -1.303 RESID 811 (A): HA 4.148 4.148 3.993 0.155 RESID 811 (A): CA 55.089 55.089 54.581 0.508 RESID 811 (A): CB 19.240 19.240 18.602 0.638 RESID 811 (A): H 7.795 7.795 7.504 0.291 RESID 812 (F): N 119.498 119.498 116.397 3.101 RESID 812 (F): HA 4.177 4.177 3.898 0.279 RESID 812 (F): CA 60.497 60.497 59.333 1.164 RESID 812 (F): CB 39.026 39.026 38.675 0.351 RESID 812 (F): H 8.093 8.093 7.661 0.432 RESID 813 (I): N 119.554 119.554 118.561 0.993 RESID 813 (I): HA 3.145 3.145 2.604 0.541 RESID 813 (I): CA 62.176 62.176 63.231 -1.055 RESID 813 (I): CB 35.790 35.790 35.407 0.383 RESID 813 (I): H 8.316 8.316 6.500 1.816 RESID 814 (D): N 123.772 123.772 120.172 3.600 RESID 814 (D): HA 4.240 4.240 4.186 0.054 RESID 814 (D): CA 57.903 57.903 57.658 0.245 RESID 814 (D): CB 40.242 40.242 40.761 -0.520 RESID 814 (D): H 8.434 8.434 7.303 1.131 RESID 815 (F): N 121.079 121.079 115.770 5.309 RESID 815 (F): HA 4.173 4.173 4.471 -0.298 RESID 815 (F): CA 61.125 61.125 58.889 2.236 RESID 815 (F): CB 39.292 39.292 38.362 0.930 RESID 815 (F): H 7.904 7.904 6.981 0.923 RESID 816 (M): N 117.231 117.231 121.017 -3.786 RESID 816 (M): HA 3.864 3.864 4.257 -0.393 RESID 816 (M): CA 55.934 55.934 57.602 -1.668 RESID 816 (M): CB 30.451 30.451 31.242 -0.791 RESID 816 (M): H 8.270 8.270 7.403 0.867 RESID 817 (S): N 114.308 114.308 115.042 -0.734 RESID 817 (S): HA 4.209 4.209 4.163 0.046 RESID 817 (S): CA 60.410 60.410 60.888 -0.478 RESID 817 (S): CB 63.328 63.328 62.883 0.445 RESID 817 (S): H 8.100 8.100 8.048 0.052 RESID 818 (R): N 121.459 121.459 118.991 2.468 RESID 818 (R): HA 4.164 4.164 4.175 -0.011 RESID 818 (R): CA 57.468 57.468 58.688 -1.220 RESID 818 (R): CB 30.385 30.385 30.499 -0.114 RESID 818 (R): H 7.329 7.329 7.464 -0.135 RESID 819 (E): N 119.944 119.944 119.280 0.664 RESID 819 (E): HA 4.164 4.164 4.276 -0.112 RESID 819 (E): CA 57.468 57.468 58.578 -1.110 RESID 819 (E): CB 30.526 30.526 28.933 1.593 RESID 819 (E): H 8.059 8.059 8.051 0.008 RESID 820 (T): N 112.658 112.658 113.945 -1.287 RESID 820 (T): HA 4.309 4.309 4.225 0.084 RESID 820 (T): CA 62.191 62.191 62.828 -0.637 RESID 820 (T): CB 69.877 69.877 68.418 1.459 RESID 820 (T): H 7.789 7.789 7.681 0.108 RESID 821 (A): N 126.145 126.145 120.896 5.249 RESID 821 (A): HA 4.332 4.332 4.257 0.075 RESID 821 (A): CA 52.816 52.816 53.559 -0.743 RESID 821 (A): CB 19.459 19.459 18.840 0.619 RESID 821 (A): H 8.003 8.003 8.127 -0.124 RESID 822 (D): N 120.003 120.003 119.022 0.981 RESID 822 (D): HA 4.642 4.642 4.512 0.130 RESID 822 (D): CA 54.439 54.439 56.453 -2.014 RESID 822 (D): CB 40.866 40.866 40.236 0.630 RESID 822 (D): H 8.330 8.330 7.897 0.433 RESID 823 (T): N 114.181 114.181 108.599 5.582 RESID 823 (T): HA 4.304 4.304 4.507 -0.203 RESID 823 (T): CA 62.284 62.284 60.482 1.802 RESID 823 (T): CB 69.738 69.738 69.956 -0.218 RESID 823 (T): H 8.093 8.093 7.250 0.843 RESID 824 (D): N 123.285 123.285 123.262 0.023 RESID 824 (D): HA 4.651 4.651 4.746 -0.095 RESID 824 (D): CA 54.595 54.595 54.363 0.232 RESID 824 (D): CB 41.145 41.145 42.456 -1.311 RESID 824 (D): H 8.426 8.426 7.756 0.670 RESID 825 (T): N 114.970 114.970 110.068 4.902 RESID 825 (T): HA 4.313 4.313 4.550 -0.237 RESID 825 (T): CA 62.329 62.329 60.907 1.422 RESID 825 (T): CB 69.541 69.541 71.541 -2.001 RESID 825 (T): H 8.157 8.157 8.093 0.064 RESID 826 (A): N 124.991 124.991 124.972 0.019 RESID 826 (A): HA 4.201 4.201 4.079 0.122 RESID 826 (A): CA 54.473 54.473 54.152 0.321 RESID 826 (A): CB 18.696 18.696 18.463 0.233 RESID 826 (A): H 8.374 8.374 8.800 -0.426 RESID 827 (D): N 117.795 117.795 119.078 -1.283 RESID 827 (D): HA 4.462 4.462 4.329 0.133 RESID 827 (D): CA 56.151 56.151 56.694 -0.543 RESID 827 (D): CB 40.929 40.929 40.710 0.219 RESID 827 (D): H 8.255 8.255 8.829 -0.574 RESID 828 (Q): N 120.646 120.646 118.346 2.300 RESID 828 (Q): HA 4.121 4.121 4.034 0.087 RESID 828 (Q): CA 57.950 57.950 58.390 -0.440 RESID 828 (Q): CB 28.586 28.586 28.180 0.406 RESID 828 (Q): H 8.086 8.086 7.630 0.456 RESID 829 (V): N 120.933 120.933 119.599 1.334 RESID 829 (V): HA 3.551 3.551 3.664 -0.113 RESID 829 (V): CA 65.321 65.321 64.622 0.699 RESID 829 (V): CB 31.750 31.750 31.822 -0.072 RESID 829 (V): H 8.048 8.048 8.101 -0.053 RESID 830 (M): N 119.386 119.386 120.347 -0.961 RESID 830 (M): HA 4.030 4.030 4.583 -0.553 RESID 830 (M): CA 58.013 58.013 58.101 -0.088 RESID 830 (M): CB 32.110 32.110 32.535 -0.425 RESID 830 (M): H 8.088 8.088 7.387 0.701 RESID 831 (A): N 121.027 121.027 121.113 -0.086 RESID 831 (A): HA 4.075 4.075 3.990 0.085 RESID 831 (A): CA 54.619 54.619 55.335 -0.716 RESID 831 (A): CB 18.126 18.126 18.216 -0.090 RESID 831 (A): H 7.829 7.829 8.499 -0.670 RESID 832 (S): N 114.314 114.314 114.624 -0.310 RESID 832 (S): HA 4.181 4.181 4.106 0.075 RESID 832 (S): CA 61.039 61.039 61.327 -0.287 RESID 832 (S): CB 62.671 62.671 62.937 -0.266 RESID 832 (S): H 7.711 7.711 7.511 0.200 RESID 833 (F): N 121.898 121.898 121.748 0.150 RESID 833 (F): HA 4.230 4.230 4.133 0.097 RESID 833 (F): CA 58.434 58.434 59.656 -1.222 RESID 833 (F): CB 38.249 38.249 38.203 0.046 RESID 833 (F): H 7.717 7.717 7.171 0.546 RESID 834 (K): N 118.752 118.752 119.778 -1.026 RESID 834 (K): HA 3.622 3.622 3.919 -0.297 RESID 834 (K): CA 59.425 59.425 59.387 0.038 RESID 834 (K): CB 32.184 32.184 32.273 -0.089 RESID 834 (K): H 7.844 7.844 8.109 -0.265 RESID 835 (I): N 118.528 118.528 117.731 0.797 RESID 835 (I): HA 3.770 3.770 3.794 -0.024 RESID 835 (I): CA 63.719 63.719 64.241 -0.522 RESID 835 (I): CB 37.906 37.906 38.438 -0.532 RESID 835 (I): H 7.311 7.311 7.272 0.039 RESID 836 (L): N 121.176 121.176 116.952 4.224 RESID 836 (L): HA 3.990 3.990 4.360 -0.370 RESID 836 (L): CA 57.166 57.166 56.992 0.174 RESID 836 (L): CB 42.496 42.496 41.700 0.796 RESID 836 (L): H 7.617 7.617 7.191 0.426 RESID 837 (A): N 119.189 119.189 121.390 -2.201 RESID 837 (A): HA 3.924 3.924 4.290 -0.366 RESID 837 (A): CA 53.417 53.417 52.984 0.433 RESID 837 (A): CB 19.392 19.392 17.846 1.546 RESID 837 (A): H 8.092 8.092 8.548 -0.456 RESID 838 (G): N 106.965 106.965 108.026 -1.061 RESID 838 (G): CA 47.029 47.029 46.872 0.157 RESID 838 (G): H 7.667 7.667 8.157 -0.490 RESID 839 (D): N 122.392 122.392 120.244 2.148 RESID 839 (D): HA 4.517 4.517 4.505 0.012 RESID 839 (D): CA 54.581 54.581 55.600 -1.019 RESID 839 (D): CB 40.584 40.584 41.300 -0.716 RESID 839 (D): H 8.703 8.703 7.776 0.927 RESID 840 (K): N 117.603 117.603 115.990 1.613 RESID 840 (K): HA 4.332 4.332 4.532 -0.200 RESID 840 (K): CA 55.967 55.967 55.272 0.695 RESID 840 (K): CB 33.751 33.751 34.830 -1.079 RESID 840 (K): H 7.592 7.592 7.898 -0.306 RESID 841 (N): N 116.654 116.654 116.573 0.081 RESID 841 (N): HA 4.642 4.642 5.018 -0.376 RESID 841 (N): CA 53.696 53.696 53.155 0.541 RESID 841 (N): CB 39.256 39.256 39.697 -0.441 RESID 841 (N): H 8.689 8.689 8.827 -0.138 RESID 842 (Y): N 112.231 112.231 114.431 -2.200 RESID 842 (Y): HA 5.013 5.013 5.020 -0.007 RESID 842 (Y): CA 55.133 55.133 56.857 -1.724 RESID 842 (Y): CB 40.628 40.628 39.054 1.574 RESID 842 (Y): H 6.638 6.638 7.320 -0.682 RESID 843 (I): N 115.455 115.455 118.023 -2.568 RESID 843 (I): HA 4.800 4.800 4.246 0.554 RESID 843 (I): CA 59.462 59.462 59.201 0.261 RESID 843 (I): CB 43.469 43.469 42.458 1.011 RESID 843 (I): H 8.626 8.626 8.937 -0.311 RESID 844 (T): N 117.140 117.140 116.813 0.327 RESID 844 (T): HA 5.393 5.393 5.153 0.240 RESID 844 (T): CA 60.380 60.380 59.639 0.741 RESID 844 (T): CB 71.475 71.475 71.169 0.306 RESID 844 (T): H 9.329 9.329 7.946 1.383 RESID 845 (M): N 119.879 119.879 119.626 0.253 RESID 845 (M): HA 3.852 3.852 4.007 -0.155 RESID 845 (M): CA 60.389 60.389 60.605 -0.216 RESID 845 (M): CB 33.110 33.110 32.352 0.758 RESID 845 (M): H 8.555 8.555 8.679 -0.124 RESID 846 (D): N 116.360 116.360 117.945 -1.585 RESID 846 (D): HA 4.310 4.310 4.399 -0.089 RESID 846 (D): CA 57.489 57.489 57.093 0.396 RESID 846 (D): CB 40.672 40.672 40.679 -0.007 RESID 846 (D): H 8.375 8.375 8.401 -0.026 RESID 847 (E): N 120.575 120.575 118.878 1.697 RESID 847 (E): HA 3.886 3.886 4.082 -0.196 RESID 847 (E): CA 59.754 59.754 58.997 0.757 RESID 847 (E): CB 29.757 29.757 29.801 -0.044 RESID 847 (E): H 7.852 7.852 7.620 0.232 RESID 848 (L): N 118.753 118.753 117.506 1.247 RESID 848 (L): HA 3.860 3.860 4.260 -0.400 RESID 848 (L): CA 58.683 58.683 58.014 0.669 RESID 848 (L): CB 42.524 42.524 41.326 1.198 RESID 848 (L): H 7.834 7.834 8.023 -0.189 RESID 849 (R): N 113.976 113.976 117.883 -3.907 RESID 849 (R): HA 3.960 3.960 4.129 -0.169 RESID 849 (R): CA 58.596 58.596 58.167 0.429 RESID 849 (R): CB 30.145 30.145 29.837 0.308 RESID 849 (R): H 8.055 8.055 7.744 0.311 RESID 850 (R): N 118.184 118.184 119.067 -0.883 RESID 850 (R): HA 4.231 4.231 4.221 0.010 RESID 850 (R): CA 58.379 58.379 58.422 -0.043 RESID 850 (R): CB 31.113 31.113 29.728 1.385 RESID 850 (R): H 7.739 7.739 7.702 0.037 RESID 851 (E): N 115.550 115.550 118.928 -3.378 RESID 851 (E): HA 4.380 4.380 4.268 0.112 RESID 851 (E): CA 56.994 56.994 58.333 -1.339 RESID 851 (E): CB 31.685 31.685 30.896 0.789 RESID 851 (E): H 7.591 7.591 7.688 -0.097 RESID 852 (L): N 119.170 119.170 119.786 -0.616 RESID 852 (L): HA 4.926 4.926 4.866 0.060 RESID 852 (L): CA 52.291 52.291 52.169 0.122 RESID 852 (L): CB 42.638 42.638 42.087 0.551 RESID 852 (L): H 7.891 7.891 7.596 0.295 RESID 854 (P): HA 4.305 4.305 4.597 -0.292 RESID 854 (P): CA 66.402 66.402 62.240 4.162 RESID 854 (P): CB 32.324 32.324 32.347 -0.023 RESID 855 (D): N 114.853 114.853 118.700 -3.847 RESID 855 (D): HA 4.379 4.379 4.356 0.023 RESID 855 (D): CA 57.058 57.058 57.053 0.005 RESID 855 (D): CB 39.239 39.239 40.111 -0.872 RESID 855 (D): H 8.796 8.796 8.621 0.175 RESID 856 (Q): N 121.513 121.513 118.541 2.972 RESID 856 (Q): HA 4.240 4.240 3.976 0.264 RESID 856 (Q): CA 58.384 58.384 58.582 -0.198 RESID 856 (Q): CB 29.343 29.343 27.978 1.365 RESID 856 (Q): H 7.471 7.471 8.419 -0.948 RESID 857 (A): N 122.821 122.821 121.836 0.985 RESID 857 (A): HA 3.830 3.830 4.036 -0.206 RESID 857 (A): CA 56.405 56.405 55.544 0.861 RESID 857 (A): CB 17.984 17.984 18.303 -0.319 RESID 857 (A): H 8.889 8.889 8.267 0.622 RESID 858 (E): N 114.091 114.091 119.481 -5.390 RESID 858 (E): HA 4.056 4.056 4.018 0.038 RESID 858 (E): CA 58.781 58.781 59.577 -0.796 RESID 858 (E): CB 28.667 28.667 29.540 -0.873 RESID 858 (E): H 8.143 8.143 8.126 0.017 RESID 859 (Y): N 120.670 120.670 118.821 1.849 RESID 859 (Y): HA 4.127 4.127 4.255 -0.128 RESID 859 (Y): CA 61.148 61.148 61.237 -0.089 RESID 859 (Y): CB 38.738 38.738 37.933 0.805 RESID 859 (Y): H 7.708 7.708 8.787 -1.079 RESID 860 (C): N 115.848 115.848 118.630 -2.782 RESID 860 (C): HA 4.188 4.188 3.974 0.214 RESID 860 (C): CA 64.438 64.438 64.259 0.179 RESID 860 (C): CB 27.465 27.465 27.231 0.234 RESID 860 (C): H 8.119 8.119 7.872 0.247 RESID 861 (I): N 120.124 120.124 120.870 -0.746 RESID 861 (I): HA 3.364 3.364 3.494 -0.130 RESID 861 (I): CA 65.732 65.732 65.732 0.000 RESID 861 (I): CB 38.722 38.722 37.786 0.936 RESID 861 (I): H 8.451 8.451 8.299 0.152 RESID 862 (A): N 116.691 116.691 118.796 -2.105 RESID 862 (A): HA 4.250 4.250 3.995 0.255 RESID 862 (A): CA 53.428 53.428 54.032 -0.604 RESID 862 (A): CB 19.075 19.075 18.426 0.649 RESID 862 (A): H 7.304 7.304 7.655 -0.351 RESID 863 (R): N 117.259 117.259 116.146 1.113 RESID 863 (R): HA 4.292 4.292 4.124 0.168 RESID 863 (R): CA 56.439 56.439 55.978 0.461 RESID 863 (R): CB 31.458 31.458 31.174 0.284 RESID 863 (R): H 7.357 7.357 7.279 0.078 RESID 864 (M): N 117.570 117.570 119.148 -1.578 RESID 864 (M): HA 4.598 4.598 4.057 0.541 RESID 864 (M): CA 55.180 55.180 56.196 -1.016 RESID 864 (M): CB 37.428 37.428 33.992 3.436 RESID 864 (M): H 7.147 7.147 7.819 -0.672 RESID 865 (A): N 124.616 124.616 126.476 -1.860 RESID 865 (A): HA 3.933 3.933 4.813 -0.880 RESID 865 (A): CA 49.280 49.280 49.987 -0.707 RESID 865 (A): CB 18.649 18.649 18.321 0.328 RESID 865 (A): H 8.548 8.548 8.586 -0.038 RESID 866 (P): HA 4.519 4.519 4.521 -0.002 RESID 866 (P): CA 62.821 62.821 62.550 0.271 RESID 866 (P): CB 31.991 31.991 32.382 -0.391 RESID 867 (Y): N 122.454 122.454 122.930 -0.476 RESID 867 (Y): HA 4.155 4.155 4.691 -0.536 RESID 867 (Y): CA 56.951 56.951 57.722 -0.771 RESID 867 (Y): CB 43.347 43.347 40.970 2.377 RESID 867 (Y): H 8.127 8.127 8.146 -0.019 RESID 869 (G): N 105.881 105.881 109.784 -3.903 RESID 869 (G): CA 45.090 45.090 42.945 2.145 RESID 869 (G): H 5.440 5.440 6.456 -1.016 RESID 870 (P): HA 4.361 4.361 4.379 -0.018 RESID 870 (P): CA 64.841 64.841 64.537 0.304 RESID 870 (P): CB 31.630 31.630 31.927 -0.297 RESID 871 (D): N 116.217 116.217 119.335 -3.118 RESID 871 (D): HA 4.636 4.636 4.953 -0.317 RESID 871 (D): CA 52.950 52.950 53.447 -0.497 RESID 871 (D): CB 39.150 39.150 40.625 -1.475 RESID 871 (D): H 9.263 9.263 8.078 1.185 RESID 872 (S): N 112.352 112.352 115.703 -3.351 RESID 872 (S): HA 3.530 3.530 4.410 -0.880 RESID 872 (S): CA 59.184 59.184 59.018 0.166 RESID 872 (S): CB 63.286 63.286 64.147 -0.861 RESID 872 (S): H 7.487 7.487 7.580 -0.093 RESID 873 (V): N 113.588 113.588 114.725 -1.137 RESID 873 (V): HA 4.753 4.753 4.621 0.132 RESID 873 (V): CA 58.068 58.068 58.179 -0.111 RESID 873 (V): CB 32.917 32.917 33.013 -0.096 RESID 873 (V): H 6.411 6.411 7.950 -1.539 RESID 874 (P): HA 4.330 4.330 4.385 -0.055 RESID 874 (P): CA 64.310 64.310 64.619 -0.309 RESID 874 (P): CB 31.623 31.623 31.486 0.137 RESID 875 (G): N 112.109 112.109 107.287 4.822 RESID 875 (G): CA 45.492 45.492 43.469 2.023 RESID 875 (G): H 8.798 8.798 7.988 0.810 RESID 876 (A): N 120.267 120.267 124.182 -3.915 RESID 876 (A): HA 4.137 4.137 5.264 -1.127 RESID 876 (A): CA 53.263 53.263 50.943 2.320 RESID 876 (A): CB 20.554 20.554 20.881 -0.327 RESID 876 (A): H 7.762 7.762 7.761 0.001 RESID 877 (L): N 125.696 125.696 123.105 2.591 RESID 877 (L): HA 4.804 4.804 5.083 -0.279 RESID 877 (L): CA 54.292 54.292 53.936 0.356 RESID 877 (L): CB 44.841 44.841 46.548 -1.707 RESID 877 (L): H 9.598 9.598 9.368 0.230 RESID 878 (D): N 119.836 119.836 123.052 -3.216 RESID 878 (D): HA 4.919 4.919 5.060 -0.141 RESID 878 (D): CA 52.130 52.130 52.802 -0.672 RESID 878 (D): CB 40.798 40.798 42.007 -1.208 RESID 878 (D): H 9.028 9.028 8.649 0.379 RESID 879 (Y): N 126.600 126.600 125.417 1.183 RESID 879 (Y): HA 4.618 4.618 4.223 0.395 RESID 879 (Y): CA 59.557 59.557 59.828 -0.272 RESID 879 (Y): CB 37.524 37.524 37.957 -0.433 RESID 879 (Y): H 7.454 7.454 8.126 -0.672 RESID 880 (M): N 119.910 119.910 118.127 1.783 RESID 880 (M): HA 4.619 4.619 3.738 0.881 RESID 880 (M): CA 56.205 56.205 57.928 -1.723 RESID 880 (M): CB 32.338 32.338 32.211 0.127 RESID 880 (M): H 7.620 7.620 7.357 0.263 RESID 881 (S): N 114.353 114.353 113.120 1.233 RESID 881 (S): HA 4.501 4.501 4.463 0.038 RESID 881 (S): CA 58.957 58.957 59.493 -0.536 RESID 881 (S): CB 64.284 64.284 63.424 0.860 RESID 881 (S): H 7.721 7.721 7.744 -0.023 RESID 882 (F): N 122.746 122.746 125.144 -2.398 RESID 882 (F): HA 4.749 4.749 4.669 0.080 RESID 882 (F): CA 59.451 59.451 60.190 -0.739 RESID 882 (F): CB 40.296 40.296 38.812 1.484 RESID 882 (F): H 7.386 7.386 7.857 -0.471 RESID 883 (S): N 120.214 120.214 114.038 6.176 RESID 883 (S): HA 4.338 4.338 3.932 0.406 RESID 883 (S): CA 57.455 57.455 60.337 -2.882 RESID 883 (S): CB 64.684 64.684 62.922 1.762 RESID 883 (S): H 7.464 7.464 8.511 -1.047 RESID 884 (T): N 110.671 110.671 109.635 1.036 RESID 884 (T): HA 4.008 4.008 4.425 -0.417 RESID 884 (T): CA 63.367 63.367 61.869 1.498 RESID 884 (T): CB 69.088 69.088 70.194 -1.106 RESID 884 (T): H 7.993 7.993 7.611 0.382 RESID 885 (A): N 125.453 125.453 123.916 1.537 RESID 885 (A): HA 4.270 4.270 4.667 -0.397 RESID 885 (A): CA 52.160 52.160 52.158 0.002 RESID 885 (A): CB 19.310 19.310 21.020 -1.710 RESID 885 (A): H 7.905 7.905 7.606 0.299 RESID 886 (L): N 120.791 120.791 118.608 2.183 RESID 886 (L): HA 4.047 4.047 5.361 -1.314 RESID 886 (L): CA 55.496 55.496 54.618 0.878 RESID 886 (L): CB 42.339 42.339 45.401 -3.062 RESID 886 (L): H 8.087 8.087 8.153 -0.066 RESID 887 (Y): N 121.620 121.620 115.054 6.566 RESID 887 (Y): HA 4.403 4.403 4.893 -0.490 RESID 887 (Y): CA 58.794 58.794 57.605 1.189 RESID 887 (Y): CB 38.621 38.621 39.336 -0.715 RESID 887 (Y): H 8.272 8.272 7.904 0.368 RESID 888 (G): N 112.443 112.443 107.062 5.381 RESID 888 (G): CA 45.195 45.195 45.178 0.016 RESID 888 (G): H 8.087 8.087 8.269 -0.182 RESID 889 (E): N 120.272 120.272 118.374 1.898 RESID 889 (E): HA 4.295 4.295 4.630 -0.335 RESID 889 (E): CA 56.593 56.593 55.189 1.404 RESID 889 (E): CB 30.601 30.601 32.723 -2.122 RESID 889 (E): H 7.991 7.991 7.728 0.263 RESID 890 (S): N 116.330 116.330 115.389 0.941 RESID 890 (S): HA 4.452 4.452 4.809 -0.357 RESID 890 (S): CA 58.334 58.334 57.353 0.980 RESID 890 (S): CB 64.174 64.174 65.134 -0.960 RESID 890 (S): H 8.325 8.325 8.360 -0.035 RESID 891 (D): N 122.987 122.987 120.737 2.250 RESID 891 (D): HA 4.652 4.652 4.621 0.031 RESID 891 (D): CA 54.534 54.534 55.822 -1.288 RESID 891 (D): CB 40.981 40.981 41.211 -0.230 RESID 891 (D): H 8.387 8.387 8.426 -0.039 N HA C CA CB H RESID 744 (S): 1.420 -0.139 ----- 0.030 0.564 0.444 RESID 745 (Q): -0.258 -0.115 ----- -0.398 0.131 0.101 RESID 746 (E): 1.206 -0.098 ----- 1.423 0.204 -0.045 RESID 747 (Q): 0.553 -0.387 ----- -0.375 -0.144 0.521 RESID 748 (M): 1.505 -0.274 ----- -0.975 -1.296 0.198 RESID 749 (N): -1.946 0.066 ----- -0.867 -0.486 0.303 RESID 750 (E): 2.478 0.162 ----- 0.835 0.360 -0.051 RESID 751 (F): -1.343 0.644 ----- -3.661 -1.352 0.265 RESID 752 (R): 0.626 -0.202 ----- -3.132 0.216 0.265 RESID 753 (A): -0.946 0.035 ----- 0.271 -0.218 -0.431 RESID 754 (S): -0.405 0.119 ----- 0.284 -0.217 -0.156 RESID 755 (F): -1.096 -0.344 ----- 2.067 0.954 0.054 RESID 756 (N): -3.763 0.745 ----- 0.403 -0.645 0.409 RESID 757 (H): 0.561 -0.169 ----- -0.451 -0.089 -0.029 RESID 758 (F): -3.952 -0.411 ----- 0.052 0.314 -0.942 RESID 759 (D): 1.944 -0.115 ----- 0.151 -0.258 -1.050 RESID 760 (R): 1.693 -0.010 ----- 1.079 -0.019 0.034 RESID 761 (D): -2.233 -0.081 ----- -1.162 -1.632 0.653 RESID 762 (H): 1.374 -0.171 ----- -0.264 -0.417 0.113 RESID 763 (S): 2.409 0.025 ----- -0.503 0.924 1.252 RESID 764 (G): 7.984 ----- ----- -0.242 ----- 1.963 RESID 765 (T): -0.143 -0.030 ----- -1.511 0.890 0.579 RESID 766 (L): -2.048 0.138 ----- -0.452 -1.593 0.157 RESID 767 (G): 1.415 ----- ----- 0.471 ----- -0.582 RESID 768 (P): ----- -0.141 ----- 1.255 -0.014 ----- RESID 769 (E): -4.652 0.070 ----- 0.122 -0.027 -0.352 RESID 770 (E): 0.793 -0.110 ----- 0.162 0.678 -0.244 RESID 771 (F): 0.355 0.148 ----- -0.815 -0.135 0.312 RESID 772 (K): -0.186 -0.750 ----- 0.929 -0.606 0.533 RESID 773 (A): -2.687 -0.341 ----- 0.638 -0.355 -0.709 RESID 774 (C): 4.655 0.473 ----- -0.225 -0.493 0.128 RESID 775 (L): 0.320 0.243 ----- 0.829 -0.477 1.375 RESID 776 (I): 4.296 0.049 ----- 1.174 0.919 0.395 RESID 777 (S): 2.953 0.147 ----- 0.587 -0.027 0.336 RESID 778 (L): 2.540 0.126 ----- -0.250 -0.170 -0.102 RESID 779 (G): 1.215 ----- ----- 0.620 ----- 0.377 RESID 780 (Y): 2.329 -0.370 ----- 1.789 -1.191 0.437 RESID 781 (D): 2.294 -0.063 ----- 0.067 -0.601 -0.149 RESID 782 (I): 2.885 -0.028 ----- -1.324 1.144 -0.586 RESID 783 (G): 0.265 ----- ----- -0.869 ----- 0.750 RESID 784 (N): 1.251 0.201 ----- -0.463 -0.500 -0.106 RESID 785 (D): -0.807 -0.150 ----- 0.219 -1.561 0.375 RESID 786 (P): ----- 0.055 ----- 1.276 -0.227 ----- RESID 787 (Q): -1.207 -0.028 ----- 0.590 0.590 -0.055 RESID 788 (G): 3.825 ----- ----- 0.799 ----- 0.076 RESID 789 (E): -1.024 0.084 ----- -0.575 0.046 -0.079 RESID 790 (A): 1.924 0.128 ----- -0.079 -0.536 0.438 RESID 791 (E): 5.688 0.546 ----- 0.926 -1.409 0.636 RESID 792 (F): -2.547 0.032 ----- 0.791 -0.547 0.265 RESID 793 (A): -1.413 0.248 ----- 0.230 -0.508 -0.294 RESID 794 (R): 3.764 -0.174 ----- 2.066 0.389 0.552 RESID 795 (I): 0.449 -0.123 ----- 1.131 0.623 0.406 RESID 796 (M): 1.148 0.196 ----- -2.925 -2.373 0.398 RESID 797 (S): 0.435 -0.120 ----- -0.308 0.108 0.355 RESID 798 (I): 0.658 -0.095 ----- 0.105 -0.031 -0.211 RESID 799 (V): -1.453 0.218 ----- -0.375 -0.102 -0.009 RESID 800 (D): 0.973 0.240 ----- -0.057 -0.091 0.583 RESID 801 (P): ----- -0.223 ----- 0.932 -0.501 ----- RESID 802 (N): -2.260 0.123 ----- 0.016 -0.243 1.119 RESID 803 (R): 0.912 -0.258 ----- 0.390 -0.720 0.058 RESID 804 (L): 2.945 0.055 ----- 0.302 0.477 1.577 RESID 805 (G): 4.230 ----- ----- -0.135 ----- 1.890 RESID 806 (V): -2.592 -0.580 ----- -0.576 0.739 -0.691 RESID 807 (V): 2.644 -0.229 ----- 1.250 -2.747 0.307 RESID 808 (T): -2.503 0.003 ----- 2.629 -1.474 -0.204 RESID 809 (F): -2.493 -0.910 ----- -0.667 -0.376 0.223 RESID 810 (Q): -1.454 -0.057 ----- 0.503 0.444 0.349 RESID 811 (A): -1.303 0.155 ----- 0.508 0.638 0.291 RESID 812 (F): 3.101 0.279 ----- 1.164 0.351 0.432 RESID 813 (I): 0.993 0.541 ----- -1.055 0.383 1.816 RESID 814 (D): 3.600 0.054 ----- 0.245 -0.520 1.131 RESID 815 (F): 5.309 -0.298 ----- 2.236 0.930 0.923 RESID 816 (M): -3.786 -0.393 ----- -1.668 -0.791 0.867 RESID 817 (S): -0.734 0.046 ----- -0.478 0.445 0.052 RESID 818 (R): 2.468 -0.011 ----- -1.220 -0.114 -0.135 RESID 819 (E): 0.664 -0.112 ----- -1.110 1.593 0.008 RESID 820 (T): -1.287 0.084 ----- -0.637 1.459 0.108 RESID 821 (A): 5.249 0.075 ----- -0.743 0.619 -0.124 RESID 822 (D): 0.981 0.130 ----- -2.014 0.630 0.433 RESID 823 (T): 5.582 -0.203 ----- 1.802 -0.218 0.843 RESID 824 (D): 0.023 -0.095 ----- 0.232 -1.311 0.670 RESID 825 (T): 4.902 -0.237 ----- 1.422 -2.001 0.064 RESID 826 (A): 0.019 0.122 ----- 0.321 0.233 -0.426 RESID 827 (D): -1.283 0.133 ----- -0.543 0.219 -0.574 RESID 828 (Q): 2.300 0.087 ----- -0.440 0.406 0.456 RESID 829 (V): 1.334 -0.113 ----- 0.699 -0.072 -0.053 RESID 830 (M): -0.961 -0.553 ----- -0.088 -0.425 0.701 RESID 831 (A): -0.086 0.085 ----- -0.716 -0.090 -0.670 RESID 832 (S): -0.310 0.075 ----- -0.287 -0.266 0.200 RESID 833 (F): 0.150 0.097 ----- -1.222 0.046 0.546 RESID 834 (K): -1.026 -0.297 ----- 0.038 -0.089 -0.265 RESID 835 (I): 0.797 -0.024 ----- -0.522 -0.532 0.039 RESID 836 (L): 4.224 -0.370 ----- 0.174 0.796 0.426 RESID 837 (A): -2.201 -0.366 ----- 0.433 1.546 -0.456 RESID 838 (G): -1.061 ----- ----- 0.157 ----- -0.490 RESID 839 (D): 2.148 0.012 ----- -1.019 -0.716 0.927 RESID 840 (K): 1.613 -0.200 ----- 0.695 -1.079 -0.306 RESID 841 (N): 0.081 -0.376 ----- 0.541 -0.441 -0.138 RESID 842 (Y): -2.200 -0.007 ----- -1.724 1.574 -0.682 RESID 843 (I): -2.568 0.554 ----- 0.261 1.011 -0.311 RESID 844 (T): 0.327 0.240 ----- 0.741 0.306 1.383 RESID 845 (M): 0.253 -0.155 ----- -0.216 0.758 -0.124 RESID 846 (D): -1.585 -0.089 ----- 0.396 -0.007 -0.026 RESID 847 (E): 1.697 -0.196 ----- 0.757 -0.044 0.232 RESID 848 (L): 1.247 -0.400 ----- 0.669 1.198 -0.189 RESID 849 (R): -3.907 -0.169 ----- 0.429 0.308 0.311 RESID 850 (R): -0.883 0.010 ----- -0.043 1.385 0.037 RESID 851 (E): -3.378 0.112 ----- -1.339 0.789 -0.097 RESID 852 (L): -0.616 0.060 ----- 0.122 0.551 0.295 RESID 854 (P): ----- -0.292 ----- 4.162 -0.023 ----- RESID 855 (D): -3.847 0.023 ----- 0.005 -0.872 0.175 RESID 856 (Q): 2.972 0.264 ----- -0.198 1.365 -0.948 RESID 857 (A): 0.985 -0.206 ----- 0.861 -0.319 0.622 RESID 858 (E): -5.390 0.038 ----- -0.796 -0.873 0.017 RESID 859 (Y): 1.849 -0.128 ----- -0.089 0.805 -1.079 RESID 860 (C): -2.782 0.214 ----- 0.179 0.234 0.247 RESID 861 (I): -0.746 -0.130 ----- 0.000 0.936 0.152 RESID 862 (A): -2.105 0.255 ----- -0.604 0.649 -0.351 RESID 863 (R): 1.113 0.168 ----- 0.461 0.284 0.078 RESID 864 (M): -1.578 0.541 ----- -1.016 3.436 -0.672 RESID 865 (A): -1.860 -0.880 ----- -0.707 0.328 -0.038 RESID 866 (P): ----- -0.002 ----- 0.271 -0.391 ----- RESID 867 (Y): -0.476 -0.536 ----- -0.771 2.377 -0.019 RESID 869 (G): -3.903 ----- ----- 2.145 ----- -1.016 RESID 870 (P): ----- -0.018 ----- 0.304 -0.297 ----- RESID 871 (D): -3.118 -0.317 ----- -0.497 -1.475 1.185 RESID 872 (S): -3.351 -0.880 ----- 0.166 -0.861 -0.093 RESID 873 (V): -1.137 0.132 ----- -0.111 -0.096 -1.539 RESID 874 (P): ----- -0.055 ----- -0.309 0.137 ----- RESID 875 (G): 4.822 ----- ----- 2.023 ----- 0.810 RESID 876 (A): -3.915 -1.127 ----- 2.320 -0.327 0.001 RESID 877 (L): 2.591 -0.279 ----- 0.356 -1.707 0.230 RESID 878 (D): -3.216 -0.141 ----- -0.672 -1.208 0.379 RESID 879 (Y): 1.183 0.395 ----- -0.272 -0.433 -0.672 RESID 880 (M): 1.783 0.881 ----- -1.723 0.127 0.263 RESID 881 (S): 1.233 0.038 ----- -0.536 0.860 -0.023 RESID 882 (F): -2.398 0.080 ----- -0.739 1.484 -0.471 RESID 883 (S): 6.176 0.406 ----- -2.882 1.762 -1.047 RESID 884 (T): 1.036 -0.417 ----- 1.498 -1.106 0.382 RESID 885 (A): 1.537 -0.397 ----- 0.002 -1.710 0.299 RESID 886 (L): 2.183 -1.314 ----- 0.878 -3.062 -0.066 RESID 887 (Y): 6.566 -0.490 ----- 1.189 -0.715 0.368 RESID 888 (G): 5.381 ----- ----- 0.016 ----- -0.182 RESID 889 (E): 1.898 -0.335 ----- 1.404 -2.122 0.263 RESID 890 (S): 0.941 -0.357 ----- 0.980 -0.960 -0.035 RESID 891 (D): 2.250 0.031 ----- -1.288 -0.230 -0.039 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 140 Average Difference: -0.406 +/- 2.618 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 157 Average Difference: 0.050 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 147 Average Difference: -0.053 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 137 Average Difference: 0.074 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 140 Average Difference: -0.139 +/- 0.583 ppm