For BMRB entry 25870: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.043 0.482 RESID 742 (S): CA 58.148 58.148 60.618 -2.470 RESID 742 (S): CB 63.791 63.791 62.477 1.314 RESID 743 (I): N 122.172 122.172 122.425 -0.253 RESID 743 (I): HA 4.362 4.362 4.014 0.348 RESID 743 (I): CA 60.421 60.421 62.151 -1.730 RESID 743 (I): CB 39.166 39.166 38.582 0.584 RESID 743 (I): H 8.132 8.132 8.249 -0.117 RESID 744 (S): N 123.144 123.144 120.849 2.295 RESID 744 (S): HA 4.449 4.449 4.562 -0.113 RESID 744 (S): CA 57.463 57.463 56.840 0.623 RESID 744 (S): CB 65.219 65.219 64.776 0.443 RESID 744 (S): H 8.848 8.848 8.488 0.360 RESID 745 (Q): N 121.619 121.619 124.072 -2.453 RESID 745 (Q): HA 3.952 3.952 4.106 -0.154 RESID 745 (Q): CA 58.768 58.768 59.188 -0.420 RESID 745 (Q): CB 28.512 28.512 28.711 -0.199 RESID 745 (Q): H 9.042 9.042 8.995 0.047 RESID 746 (E): N 118.648 118.648 119.671 -1.023 RESID 746 (E): HA 4.004 4.004 4.133 -0.129 RESID 746 (E): CA 60.223 60.223 58.948 1.275 RESID 746 (E): CB 28.854 28.854 29.475 -0.621 RESID 746 (E): H 8.721 8.721 7.816 0.905 RESID 747 (Q): N 120.463 120.463 120.203 0.260 RESID 747 (Q): HA 3.766 3.766 4.397 -0.631 RESID 747 (Q): CA 58.306 58.306 58.866 -0.560 RESID 747 (Q): CB 28.948 28.948 28.215 0.733 RESID 747 (Q): H 7.838 7.838 8.445 -0.607 RESID 748 (M): N 119.252 119.252 115.478 3.774 RESID 748 (M): HA 4.200 4.200 4.447 -0.247 RESID 748 (M): CA 58.096 58.096 59.273 -1.177 RESID 748 (M): CB 30.900 30.900 32.350 -1.450 RESID 748 (M): H 8.473 8.473 8.269 0.204 RESID 749 (N): N 117.740 117.740 118.612 -0.872 RESID 749 (N): HA 4.474 4.474 4.483 -0.009 RESID 749 (N): CA 55.795 55.795 56.067 -0.272 RESID 749 (N): CB 37.413 37.413 38.700 -1.287 RESID 749 (N): H 8.334 8.334 7.670 0.664 RESID 750 (E): N 122.848 122.848 119.400 3.448 RESID 750 (E): HA 4.204 4.204 4.160 0.044 RESID 750 (E): CA 59.341 59.341 58.437 0.904 RESID 750 (E): CB 29.184 29.184 29.612 -0.428 RESID 750 (E): H 7.838 7.838 8.421 -0.583 RESID 751 (F): N 120.177 120.177 123.178 -3.001 RESID 751 (F): HA 5.021 5.021 4.386 0.635 RESID 751 (F): CA 58.353 58.353 59.633 -1.280 RESID 751 (F): CB 37.797 37.797 39.430 -1.633 RESID 751 (F): H 8.785 8.785 8.722 0.063 RESID 752 (R): N 120.528 120.528 120.197 0.331 RESID 752 (R): HA 4.160 4.160 3.953 0.207 RESID 752 (R): CA 59.704 59.704 58.317 1.387 RESID 752 (R): CB 29.968 29.968 28.633 1.335 RESID 752 (R): H 9.016 9.016 8.077 0.939 RESID 753 (A): N 121.112 121.112 122.691 -1.579 RESID 753 (A): HA 4.245 4.245 4.483 -0.238 RESID 753 (A): CA 55.331 55.331 54.538 0.792 RESID 753 (A): CB 17.823 17.823 17.895 -0.072 RESID 753 (A): H 8.100 8.100 7.843 0.257 RESID 754 (S): N 115.589 115.589 115.287 0.302 RESID 754 (S): HA 4.452 4.452 4.285 0.167 RESID 754 (S): CA 62.675 62.675 60.668 2.007 RESID 754 (S): CB 63.359 63.359 62.473 0.886 RESID 754 (S): H 8.391 8.391 7.840 0.551 RESID 755 (F): N 121.886 121.886 118.349 3.537 RESID 755 (F): HA 3.642 3.642 3.907 -0.265 RESID 755 (F): CA 61.964 61.964 58.940 3.024 RESID 755 (F): CB 39.822 39.822 38.240 1.582 RESID 755 (F): H 8.675 8.675 7.648 1.027 RESID 756 (N): N 113.618 113.618 113.071 0.547 RESID 756 (N): HA 4.427 4.427 4.110 0.317 RESID 756 (N): CA 55.611 55.611 52.269 3.342 RESID 756 (N): CB 37.838 37.838 38.916 -1.079 RESID 756 (N): H 8.593 8.593 7.596 0.997 RESID 757 (H): N 119.679 119.679 120.960 -1.281 RESID 757 (H): HA 4.079 4.079 4.272 -0.193 RESID 757 (H): CA 59.344 59.344 58.462 0.883 RESID 757 (H): CB 29.889 29.889 30.203 -0.314 RESID 757 (H): H 8.139 8.139 7.634 0.505 RESID 758 (F): N 113.051 113.051 116.781 -3.730 RESID 758 (F): HA 4.061 4.061 4.404 -0.343 RESID 758 (F): CA 60.697 60.697 58.090 2.607 RESID 758 (F): CB 38.735 38.735 40.356 -1.621 RESID 758 (F): H 7.585 7.585 7.460 0.125 RESID 759 (D): N 120.916 120.916 121.627 -0.711 RESID 759 (D): HA 4.509 4.509 4.457 0.052 RESID 759 (D): CA 52.171 52.171 54.916 -2.745 RESID 759 (D): CB 38.009 38.009 40.980 -2.971 RESID 759 (D): H 7.423 7.423 8.085 -0.662 RESID 760 (R): N 124.819 124.819 125.658 -0.839 RESID 760 (R): HA 3.768 3.768 4.067 -0.299 RESID 760 (R): CA 58.275 58.275 58.726 -0.451 RESID 760 (R): CB 30.249 30.249 30.658 -0.409 RESID 760 (R): H 7.781 7.781 8.287 -0.506 RESID 761 (D): N 113.673 113.673 113.676 -0.003 RESID 761 (D): HA 4.483 4.483 4.703 -0.220 RESID 761 (D): CA 51.977 51.977 53.508 -1.531 RESID 761 (D): CB 39.522 39.522 40.761 -1.239 RESID 761 (D): H 7.821 7.821 8.080 -0.259 RESID 762 (H): N 114.966 114.966 116.607 -1.641 RESID 762 (H): HA 4.161 4.161 4.227 -0.066 RESID 762 (H): CA 56.618 56.618 57.014 -0.396 RESID 762 (H): CB 26.380 26.380 28.913 -2.533 RESID 762 (H): H 7.744 7.744 7.881 -0.137 RESID 763 (S): N 115.077 115.077 113.878 1.199 RESID 763 (S): HA 4.336 4.336 4.353 -0.017 RESID 763 (S): CA 59.860 59.860 59.904 -0.043 RESID 763 (S): CB 65.192 65.192 64.066 1.126 RESID 763 (S): H 8.726 8.726 8.799 -0.073 RESID 764 (G): N 116.915 116.915 110.316 6.599 RESID 764 (G): CA 45.449 45.449 45.563 -0.114 RESID 764 (G): H 11.017 11.017 8.852 2.165 RESID 765 (T): N 107.334 107.334 110.693 -3.359 RESID 765 (T): HA 4.829 4.829 5.192 -0.363 RESID 765 (T): CA 58.759 58.759 60.783 -2.024 RESID 765 (T): CB 73.383 73.383 71.979 1.404 RESID 765 (T): H 7.693 7.693 8.009 -0.316 RESID 766 (L): N 124.664 124.664 124.133 0.531 RESID 766 (L): HA 4.900 4.900 4.665 0.235 RESID 766 (L): CA 52.339 52.339 53.703 -1.363 RESID 766 (L): CB 42.339 42.339 42.725 -0.386 RESID 766 (L): H 9.209 9.209 8.728 0.481 RESID 767 (G): N 112.024 112.024 112.229 -0.205 RESID 767 (G): CA 44.123 44.123 43.969 0.154 RESID 767 (G): H 8.910 8.910 8.992 -0.082 RESID 768 (P): HA 4.318 4.318 4.558 -0.240 RESID 768 (P): CA 67.127 67.127 66.228 0.899 RESID 768 (P): CB 32.029 32.029 32.216 -0.187 RESID 769 (E): N 115.246 115.246 117.694 -2.448 RESID 769 (E): HA 3.971 3.971 4.033 -0.062 RESID 769 (E): CA 59.621 59.621 58.861 0.760 RESID 769 (E): CB 28.628 28.628 29.172 -0.544 RESID 769 (E): H 8.622 8.622 8.979 -0.357 RESID 770 (E): N 121.127 121.127 118.399 2.728 RESID 770 (E): HA 4.272 4.272 4.177 0.095 RESID 770 (E): CA 58.497 58.497 58.612 -0.115 RESID 770 (E): CB 31.372 31.372 29.800 1.572 RESID 770 (E): H 7.493 7.493 8.137 -0.644 RESID 771 (F): N 117.688 117.688 121.948 -4.260 RESID 771 (F): HA 4.355 4.355 4.276 0.079 RESID 771 (F): CA 58.625 58.625 60.648 -2.023 RESID 771 (F): CB 38.810 38.810 39.441 -0.631 RESID 771 (F): H 9.110 9.110 8.884 0.226 RESID 772 (K): N 119.789 119.789 118.492 1.297 RESID 772 (K): HA 3.313 3.313 3.636 -0.323 RESID 772 (K): CA 60.672 60.672 58.292 2.380 RESID 772 (K): CB 31.979 31.979 30.817 1.162 RESID 772 (K): H 8.594 8.594 8.057 0.537 RESID 773 (A): N 118.461 118.461 120.705 -2.244 RESID 773 (A): HA 3.881 3.881 4.004 -0.123 RESID 773 (A): CA 55.013 55.013 53.829 1.184 RESID 773 (A): CB 17.629 17.629 18.850 -1.221 RESID 773 (A): H 7.231 7.231 7.455 -0.224 RESID 774 (C): N 120.913 120.913 119.281 1.632 RESID 774 (C): HA 2.435 2.435 2.875 -0.440 RESID 774 (C): CA 61.174 61.174 61.410 -0.236 RESID 774 (C): CB 26.215 26.215 26.308 -0.094 RESID 774 (C): H 7.498 7.498 7.718 -0.220 RESID 775 (L): N 119.201 119.201 118.645 0.556 RESID 775 (L): HA 3.766 3.766 3.541 0.225 RESID 775 (L): CA 57.932 57.932 56.167 1.765 RESID 775 (L): CB 40.950 40.950 40.980 -0.029 RESID 775 (L): H 8.372 8.372 7.563 0.809 RESID 776 (I): N 121.051 121.051 118.344 2.707 RESID 776 (I): HA 4.090 4.090 2.518 1.572 RESID 776 (I): CA 65.244 65.244 64.180 1.064 RESID 776 (I): CB 37.991 37.991 37.170 0.821 RESID 776 (I): H 8.358 8.358 6.649 1.709 RESID 777 (S): N 119.109 119.109 113.956 5.153 RESID 777 (S): HA 4.291 4.291 4.217 0.074 RESID 777 (S): CA 61.725 61.725 60.329 1.396 RESID 777 (S): CB 62.995 62.995 63.052 -0.057 RESID 777 (S): H 7.822 7.822 7.323 0.499 RESID 778 (L): N 121.208 121.208 117.233 3.975 RESID 778 (L): HA 4.506 4.506 4.389 0.117 RESID 778 (L): CA 54.999 54.999 53.793 1.206 RESID 778 (L): CB 42.670 42.670 42.524 0.146 RESID 778 (L): H 7.671 7.671 7.096 0.575 RESID 779 (G): N 106.232 106.232 107.164 -0.932 RESID 779 (G): CA 45.287 45.287 45.041 0.246 RESID 779 (G): H 7.897 7.897 7.213 0.684 RESID 780 (Y): N 120.772 120.772 117.785 2.987 RESID 780 (Y): HA 4.142 4.142 4.552 -0.410 RESID 780 (Y): CA 59.231 59.231 55.034 4.197 RESID 780 (Y): CB 38.341 38.341 38.519 -0.178 RESID 780 (Y): H 8.072 8.072 7.375 0.697 RESID 781 (D): N 124.304 124.304 117.832 6.472 RESID 781 (D): HA 4.665 4.665 4.660 0.005 RESID 781 (D): CA 53.148 53.148 54.006 -0.858 RESID 781 (D): CB 39.804 39.804 40.574 -0.770 RESID 781 (D): H 8.862 8.862 9.118 -0.256 RESID 782 (I): N 122.271 122.271 113.199 9.072 RESID 782 (I): HA 4.341 4.341 4.358 -0.017 RESID 782 (I): CA 58.992 58.992 59.089 -0.097 RESID 782 (I): CB 37.907 37.907 40.137 -2.230 RESID 782 (I): H 7.344 7.344 6.913 0.431 RESID 783 (G): N 112.322 112.322 106.929 5.393 RESID 783 (G): CA 44.523 44.523 44.274 0.249 RESID 783 (G): H 8.122 8.122 7.987 0.135 RESID 784 (N): N 118.727 118.727 119.805 -1.078 RESID 784 (N): HA 4.882 4.882 4.729 0.153 RESID 784 (N): CA 52.098 52.098 52.748 -0.650 RESID 784 (N): CB 37.424 37.424 38.069 -0.645 RESID 784 (N): H 8.452 8.452 8.643 -0.191 RESID 785 (D): N 119.826 119.826 120.606 -0.780 RESID 785 (D): HA 4.778 4.778 5.087 -0.309 RESID 785 (D): CA 52.164 52.164 51.252 0.912 RESID 785 (D): CB 39.657 39.657 42.817 -3.160 RESID 785 (D): H 8.145 8.145 8.003 0.142 RESID 786 (P): HA 4.271 4.271 4.421 -0.150 RESID 786 (P): CA 66.265 66.265 64.768 1.497 RESID 786 (P): CB 32.011 32.011 32.072 -0.061 RESID 787 (Q): N 118.097 118.097 117.754 0.343 RESID 787 (Q): HA 4.141 4.141 4.254 -0.113 RESID 787 (Q): CA 59.115 59.115 58.081 1.034 RESID 787 (Q): CB 27.732 27.732 29.115 -1.383 RESID 787 (Q): H 8.409 8.409 8.737 -0.328 RESID 788 (G): N 113.421 113.421 108.315 5.106 RESID 788 (G): CA 47.317 47.317 46.797 0.520 RESID 788 (G): H 8.644 8.644 8.841 -0.198 RESID 789 (E): N 121.223 121.223 121.220 0.003 RESID 789 (E): HA 4.148 4.148 4.299 -0.151 RESID 789 (E): CA 59.344 59.344 59.394 -0.050 RESID 789 (E): CB 29.435 29.435 29.421 0.014 RESID 789 (E): H 8.514 8.514 8.233 0.281 RESID 790 (A): N 122.879 122.879 122.507 0.372 RESID 790 (A): HA 4.247 4.247 4.190 0.057 RESID 790 (A): CA 54.907 54.907 55.123 -0.216 RESID 790 (A): CB 17.780 17.780 18.433 -0.652 RESID 790 (A): H 8.024 8.024 7.608 0.416 RESID 791 (E): N 122.622 122.622 119.155 3.467 RESID 791 (E): HA 4.687 4.687 4.120 0.567 RESID 791 (E): CA 58.134 58.134 58.467 -0.333 RESID 791 (E): CB 29.061 29.061 29.450 -0.389 RESID 791 (E): H 8.280 8.280 7.777 0.503 RESID 792 (F): N 119.949 119.949 121.192 -1.243 RESID 792 (F): HA 4.038 4.038 4.244 -0.206 RESID 792 (F): CA 61.812 61.812 60.998 0.814 RESID 792 (F): CB 38.598 38.598 38.486 0.112 RESID 792 (F): H 8.722 8.722 8.882 -0.160 RESID 793 (A): N 119.652 119.652 121.631 -1.979 RESID 793 (A): HA 3.854 3.854 3.324 0.530 RESID 793 (A): CA 54.902 54.902 54.394 0.508 RESID 793 (A): CB 17.628 17.628 17.819 -0.191 RESID 793 (A): H 8.163 8.163 7.724 0.439 RESID 794 (R): N 121.092 121.092 119.428 1.664 RESID 794 (R): HA 3.910 3.910 3.989 -0.079 RESID 794 (R): CA 59.471 59.471 59.152 0.319 RESID 794 (R): CB 30.092 30.092 30.185 -0.093 RESID 794 (R): H 8.034 8.034 7.656 0.378 RESID 795 (I): N 121.394 121.394 120.402 0.992 RESID 795 (I): HA 3.388 3.388 3.731 -0.343 RESID 795 (I): CA 65.848 65.848 65.340 0.508 RESID 795 (I): CB 38.209 38.209 38.324 -0.115 RESID 795 (I): H 8.049 8.049 8.061 -0.012 RESID 796 (M): N 119.012 119.012 118.602 0.410 RESID 796 (M): HA 4.155 4.155 3.948 0.207 RESID 796 (M): CA 56.470 56.470 57.880 -1.410 RESID 796 (M): CB 29.892 29.892 31.474 -1.581 RESID 796 (M): H 8.589 8.589 8.276 0.313 RESID 797 (S): N 114.132 114.132 112.782 1.350 RESID 797 (S): HA 4.097 4.097 4.236 -0.139 RESID 797 (S): CA 61.231 61.231 60.178 1.053 RESID 797 (S): CB 62.895 62.895 63.527 -0.632 RESID 797 (S): H 7.732 7.732 7.533 0.199 RESID 798 (I): N 120.873 120.873 116.564 4.309 RESID 798 (I): HA 3.818 3.818 4.170 -0.352 RESID 798 (I): CA 63.875 63.875 63.162 0.713 RESID 798 (I): CB 38.863 38.863 38.637 0.226 RESID 798 (I): H 7.352 7.352 7.778 -0.426 RESID 799 (V): N 110.552 110.552 112.985 -2.433 RESID 799 (V): HA 4.243 4.243 4.072 0.171 RESID 799 (V): CA 62.616 62.616 60.696 1.921 RESID 799 (V): CB 32.416 32.416 30.739 1.677 RESID 799 (V): H 7.648 7.648 7.896 -0.248 RESID 800 (D): N 119.435 119.435 120.236 -0.801 RESID 800 (D): HA 5.225 5.225 5.110 0.115 RESID 800 (D): CA 51.715 51.715 50.053 1.662 RESID 800 (D): CB 41.086 41.086 41.442 -0.356 RESID 800 (D): H 8.074 8.074 7.470 0.604 RESID 801 (P): HA 4.331 4.331 4.394 -0.063 RESID 801 (P): CA 64.819 64.819 63.902 0.917 RESID 801 (P): CB 31.689 31.689 32.028 -0.339 RESID 802 (N): N 115.164 115.164 116.129 -0.965 RESID 802 (N): HA 4.760 4.760 4.714 0.046 RESID 802 (N): CA 52.998 52.998 52.697 0.301 RESID 802 (N): CB 37.952 37.952 39.700 -1.748 RESID 802 (N): H 8.949 8.949 7.647 1.302 RESID 803 (R): N 117.446 117.446 116.195 1.251 RESID 803 (R): HA 3.830 3.830 4.256 -0.426 RESID 803 (R): CA 56.888 56.888 56.930 -0.042 RESID 803 (R): CB 26.354 26.354 27.195 -0.841 RESID 803 (R): H 7.958 7.958 7.901 0.057 RESID 804 (L): N 123.307 123.307 116.594 6.713 RESID 804 (L): HA 4.156 4.156 4.717 -0.561 RESID 804 (L): CA 56.373 56.373 54.273 2.099 RESID 804 (L): CB 42.930 42.930 41.669 1.261 RESID 804 (L): H 10.591 10.591 8.179 2.412 RESID 805 (G): N 110.516 110.516 107.703 2.813 RESID 805 (G): CA 44.944 44.944 45.737 -0.793 RESID 805 (G): H 11.001 11.001 8.426 2.575 RESID 806 (V): N 109.840 109.840 114.187 -4.347 RESID 806 (V): HA 4.571 4.571 4.355 0.216 RESID 806 (V): CA 58.566 58.566 59.396 -0.830 RESID 806 (V): CB 36.853 36.853 35.087 1.766 RESID 806 (V): H 6.831 6.831 7.053 -0.222 RESID 807 (V): N 122.184 122.184 122.094 0.090 RESID 807 (V): HA 4.167 4.167 4.391 -0.224 RESID 807 (V): CA 61.644 61.644 60.413 1.231 RESID 807 (V): CB 32.383 32.383 30.974 1.409 RESID 807 (V): H 9.007 9.007 8.800 0.207 RESID 808 (T): N 117.391 117.391 116.652 0.739 RESID 808 (T): HA 4.593 4.593 4.700 -0.107 RESID 808 (T): CA 60.615 60.615 58.824 1.791 RESID 808 (T): CB 70.695 70.695 71.257 -0.562 RESID 808 (T): H 7.925 7.925 7.513 0.412 RESID 809 (F): N 122.236 122.236 118.704 3.532 RESID 809 (F): HA 3.640 3.640 4.448 -0.808 RESID 809 (F): CA 61.749 61.749 61.456 0.293 RESID 809 (F): CB 38.177 38.177 37.509 0.668 RESID 809 (F): H 9.349 9.349 8.376 0.973 RESID 810 (Q): N 116.788 116.788 117.346 -0.558 RESID 810 (Q): HA 3.598 3.598 4.195 -0.597 RESID 810 (Q): CA 58.582 58.582 57.870 0.712 RESID 810 (Q): CB 28.199 28.199 28.456 -0.258 RESID 810 (Q): H 8.572 8.572 7.819 0.753 RESID 811 (A): N 121.208 121.208 122.202 -0.994 RESID 811 (A): HA 4.119 4.119 4.173 -0.054 RESID 811 (A): CA 54.911 54.911 53.827 1.084 RESID 811 (A): CB 19.265 19.265 18.743 0.522 RESID 811 (A): H 7.667 7.667 7.648 0.019 RESID 812 (F): N 119.805 119.805 118.846 0.959 RESID 812 (F): HA 3.980 3.980 4.382 -0.402 RESID 812 (F): CA 61.740 61.740 62.102 -0.362 RESID 812 (F): CB 39.670 39.670 38.741 0.929 RESID 812 (F): H 8.400 8.400 8.354 0.046 RESID 813 (I): N 118.098 118.098 118.547 -0.449 RESID 813 (I): HA 3.146 3.146 4.024 -0.878 RESID 813 (I): CA 63.299 63.299 62.507 0.792 RESID 813 (I): CB 36.202 36.202 36.374 -0.172 RESID 813 (I): H 8.364 8.364 7.810 0.554 RESID 814 (D): N 123.528 123.528 120.564 2.964 RESID 814 (D): HA 4.196 4.196 4.362 -0.166 RESID 814 (D): CA 57.680 57.680 57.428 0.251 RESID 814 (D): CB 40.236 40.236 40.707 -0.471 RESID 814 (D): H 8.221 8.221 7.852 0.369 RESID 815 (F): N 120.584 120.584 119.480 1.104 RESID 815 (F): HA 4.129 4.129 4.467 -0.338 RESID 815 (F): CA 61.084 61.084 60.724 0.360 RESID 815 (F): CB 39.698 39.698 39.609 0.089 RESID 815 (F): H 7.887 7.887 7.832 0.055 RESID 816 (M): N 116.960 116.960 120.361 -3.401 RESID 816 (M): HA 3.782 3.782 4.087 -0.305 RESID 816 (M): CA 55.662 55.662 57.212 -1.550 RESID 816 (M): CB 30.033 30.033 31.298 -1.265 RESID 816 (M): H 8.372 8.372 8.128 0.244 RESID 817 (S): N 114.277 114.277 113.667 0.610 RESID 817 (S): HA 4.194 4.194 4.358 -0.164 RESID 817 (S): CA 60.521 60.521 60.853 -0.332 RESID 817 (S): CB 63.185 63.185 63.241 -0.056 RESID 817 (S): H 8.074 8.074 8.344 -0.270 RESID 818 (R): N 121.493 121.493 119.769 1.724 RESID 818 (R): HA 4.124 4.124 4.159 -0.035 RESID 818 (R): CA 57.684 57.684 56.760 0.924 RESID 818 (R): CB 30.315 30.315 29.437 0.878 RESID 818 (R): H 7.288 7.288 8.073 -0.785 RESID 819 (E): N 119.737 119.737 117.670 2.067 RESID 819 (E): HA 4.101 4.101 4.135 -0.034 RESID 819 (E): CA 57.066 57.066 58.528 -1.462 RESID 819 (E): CB 30.491 30.491 29.050 1.441 RESID 819 (E): H 8.045 8.045 7.748 0.297 RESID 820 (T): N 112.128 112.128 109.156 2.972 RESID 820 (T): HA 4.280 4.280 4.066 0.214 RESID 820 (T): CA 62.055 62.055 62.297 -0.242 RESID 820 (T): CB 69.828 69.828 68.935 0.893 RESID 820 (T): H 7.760 7.760 7.388 0.372 RESID 821 (A): N 126.098 126.098 124.222 1.876 RESID 821 (A): HA 4.284 4.284 4.454 -0.170 RESID 821 (A): CA 52.726 52.726 51.025 1.702 RESID 821 (A): CB 19.304 19.304 20.872 -1.568 RESID 821 (A): H 7.957 7.957 7.331 0.626 RESID 822 (D): N 119.904 119.904 120.913 -1.009 RESID 822 (D): HA 4.613 4.613 4.584 0.029 RESID 822 (D): CA 54.335 54.335 55.352 -1.017 RESID 822 (D): CB 41.032 41.032 41.284 -0.252 RESID 822 (D): H 8.352 8.352 8.460 -0.108 RESID 823 (T): N 114.142 114.142 114.877 -0.735 RESID 823 (T): HA 4.278 4.278 4.578 -0.300 RESID 823 (T): CA 62.117 62.117 61.161 0.956 RESID 823 (T): CB 69.584 69.584 71.295 -1.711 RESID 823 (T): H 8.079 8.079 8.117 -0.038 RESID 824 (D): N 123.261 123.261 121.071 2.190 RESID 824 (D): HA 4.657 4.657 4.630 0.027 RESID 824 (D): CA 54.786 54.786 55.890 -1.104 RESID 824 (D): CB 41.085 41.085 40.718 0.367 RESID 824 (D): H 8.431 8.431 8.786 -0.355 RESID 825 (T): N 114.932 114.932 113.929 1.003 RESID 825 (T): HA 4.161 4.161 4.153 0.008 RESID 825 (T): CA 63.109 63.109 64.639 -1.530 RESID 825 (T): CB 69.455 69.455 68.268 1.187 RESID 825 (T): H 8.155 8.155 8.634 -0.479 RESID 826 (A): N 124.961 124.961 124.670 0.291 RESID 826 (A): HA 4.160 4.160 4.029 0.131 RESID 826 (A): CA 54.392 54.392 54.437 -0.045 RESID 826 (A): CB 18.610 18.610 18.194 0.416 RESID 826 (A): H 8.379 8.379 8.228 0.151 RESID 827 (D): N 117.765 117.765 117.989 -0.224 RESID 827 (D): HA 4.425 4.425 4.301 0.124 RESID 827 (D): CA 56.051 56.051 57.171 -1.120 RESID 827 (D): CB 40.559 40.559 40.990 -0.431 RESID 827 (D): H 8.250 8.250 7.772 0.478 RESID 828 (Q): N 120.523 120.523 118.219 2.304 RESID 828 (Q): HA 4.091 4.091 4.056 0.035 RESID 828 (Q): CA 57.814 57.814 58.265 -0.451 RESID 828 (Q): CB 28.549 28.549 28.803 -0.254 RESID 828 (Q): H 8.076 8.076 7.796 0.280 RESID 829 (V): N 120.970 120.970 119.222 1.748 RESID 829 (V): HA 3.525 3.525 3.781 -0.256 RESID 829 (V): CA 65.194 65.194 64.019 1.175 RESID 829 (V): CB 31.541 31.541 31.882 -0.341 RESID 829 (V): H 8.051 8.051 7.257 0.794 RESID 830 (M): N 119.572 119.572 118.593 0.979 RESID 830 (M): HA 4.006 4.006 3.122 0.884 RESID 830 (M): CA 57.977 57.977 58.430 -0.453 RESID 830 (M): CB 31.995 31.995 31.748 0.247 RESID 830 (M): H 8.110 8.110 8.273 -0.163 RESID 831 (A): N 121.059 121.059 121.924 -0.865 RESID 831 (A): HA 4.045 4.045 3.906 0.139 RESID 831 (A): CA 54.501 54.501 54.545 -0.045 RESID 831 (A): CB 18.067 18.067 17.694 0.373 RESID 831 (A): H 7.836 7.836 7.608 0.228 RESID 832 (S): N 114.256 114.256 115.420 -1.164 RESID 832 (S): HA 4.141 4.141 4.093 0.048 RESID 832 (S): CA 60.845 60.845 61.273 -0.428 RESID 832 (S): CB 62.613 62.613 62.730 -0.117 RESID 832 (S): H 7.714 7.714 7.606 0.108 RESID 833 (F): N 121.847 121.847 121.164 0.683 RESID 833 (F): HA 3.823 3.823 4.248 -0.425 RESID 833 (F): CA 58.627 58.627 58.840 -0.213 RESID 833 (F): CB 38.127 38.127 37.302 0.825 RESID 833 (F): H 7.740 7.740 7.382 0.358 RESID 834 (K): N 118.759 118.759 119.926 -1.167 RESID 834 (K): HA 3.589 3.589 3.561 0.028 RESID 834 (K): CA 59.384 59.384 58.176 1.208 RESID 834 (K): CB 32.143 32.143 31.780 0.363 RESID 834 (K): H 7.843 7.843 7.673 0.170 RESID 835 (I): N 118.537 118.537 120.144 -1.607 RESID 835 (I): HA 3.736 3.736 3.756 -0.020 RESID 835 (I): CA 63.714 63.714 64.594 -0.879 RESID 835 (I): CB 37.825 37.825 38.049 -0.224 RESID 835 (I): H 7.315 7.315 7.391 -0.076 RESID 836 (L): N 121.201 121.201 119.472 1.729 RESID 836 (L): HA 3.955 3.955 3.870 0.085 RESID 836 (L): CA 57.074 57.074 57.048 0.026 RESID 836 (L): CB 42.415 42.415 42.136 0.279 RESID 836 (L): H 7.625 7.625 8.117 -0.492 RESID 837 (A): N 119.184 119.184 118.677 0.507 RESID 837 (A): HA 3.895 3.895 3.966 -0.071 RESID 837 (A): CA 53.301 53.301 53.792 -0.491 RESID 837 (A): CB 19.338 19.338 19.278 0.060 RESID 837 (A): H 8.099 8.099 7.718 0.381 RESID 838 (G): N 107.030 107.030 106.581 0.449 RESID 838 (G): CA 46.918 46.918 46.782 0.136 RESID 838 (G): H 7.676 7.676 8.220 -0.544 RESID 839 (D): N 122.291 122.291 124.538 -2.247 RESID 839 (D): HA 4.477 4.477 4.755 -0.278 RESID 839 (D): CA 54.511 54.511 53.989 0.522 RESID 839 (D): CB 40.181 40.181 41.940 -1.759 RESID 839 (D): H 8.704 8.704 8.177 0.527 RESID 840 (K): N 117.582 117.582 120.680 -3.098 RESID 840 (K): HA 4.301 4.301 4.444 -0.143 RESID 840 (K): CA 55.780 55.780 55.794 -0.014 RESID 840 (K): CB 33.710 33.710 33.274 0.436 RESID 840 (K): H 7.583 7.583 7.509 0.074 RESID 841 (N): N 116.678 116.678 116.520 0.158 RESID 841 (N): HA 4.611 4.611 4.655 -0.044 RESID 841 (N): CA 53.466 53.466 53.968 -0.502 RESID 841 (N): CB 39.155 39.155 39.222 -0.067 RESID 841 (N): H 8.693 8.693 8.997 -0.304 RESID 842 (Y): N 112.236 112.236 114.465 -2.229 RESID 842 (Y): HA 4.986 4.986 4.863 0.123 RESID 842 (Y): CA 54.918 54.918 56.267 -1.349 RESID 842 (Y): CB 40.595 40.595 40.494 0.101 RESID 842 (Y): H 6.637 6.637 7.294 -0.657 RESID 843 (I): N 115.475 115.475 121.342 -5.867 RESID 843 (I): HA 4.792 4.792 4.680 0.112 RESID 843 (I): CA 58.957 58.957 58.395 0.562 RESID 843 (I): CB 43.009 43.009 43.041 -0.032 RESID 843 (I): H 8.630 8.630 9.296 -0.666 RESID 844 (T): N 117.169 117.169 118.431 -1.262 RESID 844 (T): HA 5.370 5.370 5.180 0.190 RESID 844 (T): CA 60.177 60.177 60.388 -0.211 RESID 844 (T): CB 71.088 71.088 70.542 0.546 RESID 844 (T): H 9.330 9.330 9.401 -0.071 RESID 845 (M): N 119.860 119.860 120.158 -0.298 RESID 845 (M): HA 3.824 3.824 4.003 -0.179 RESID 845 (M): CA 60.321 60.321 60.534 -0.213 RESID 845 (M): CB 33.030 33.030 32.096 0.933 RESID 845 (M): H 8.556 8.556 8.775 -0.219 RESID 846 (D): N 116.363 116.363 117.857 -1.494 RESID 846 (D): HA 4.280 4.280 4.425 -0.145 RESID 846 (D): CA 57.404 57.404 56.525 0.879 RESID 846 (D): CB 40.584 40.584 40.633 -0.049 RESID 846 (D): H 8.377 8.377 8.690 -0.313 RESID 847 (E): N 120.577 120.577 118.301 2.276 RESID 847 (E): HA 3.854 3.854 4.146 -0.292 RESID 847 (E): CA 59.657 59.657 58.818 0.839 RESID 847 (E): CB 29.660 29.660 30.085 -0.425 RESID 847 (E): H 7.855 7.855 7.615 0.240 RESID 848 (L): N 118.714 118.714 119.334 -0.620 RESID 848 (L): HA 3.822 3.822 4.042 -0.220 RESID 848 (L): CA 58.725 58.725 57.544 1.181 RESID 848 (L): CB 42.457 42.457 42.021 0.436 RESID 848 (L): H 7.849 7.849 7.561 0.288 RESID 849 (R): N 113.972 113.972 114.997 -1.025 RESID 849 (R): HA 3.924 3.924 4.448 -0.524 RESID 849 (R): CA 58.595 58.595 56.714 1.881 RESID 849 (R): CB 30.100 30.100 29.354 0.746 RESID 849 (R): H 8.053 8.053 7.797 0.256 RESID 850 (R): N 118.178 118.178 118.798 -0.620 RESID 850 (R): HA 4.193 4.193 4.400 -0.207 RESID 850 (R): CA 58.245 58.245 57.570 0.675 RESID 850 (R): CB 31.120 31.120 31.639 -0.519 RESID 850 (R): H 7.743 7.743 7.503 0.240 RESID 851 (E): N 115.518 115.518 119.144 -3.626 RESID 851 (E): HA 4.350 4.350 4.334 0.016 RESID 851 (E): CA 56.886 56.886 57.741 -0.855 RESID 851 (E): CB 31.590 31.590 31.074 0.516 RESID 851 (E): H 7.596 7.596 7.794 -0.198 RESID 852 (L): N 119.148 119.148 120.886 -1.738 RESID 852 (L): HA 4.894 4.894 5.288 -0.394 RESID 852 (L): CA 52.174 52.174 51.712 0.462 RESID 852 (L): CB 42.469 42.469 41.726 0.743 RESID 852 (L): H 7.890 7.890 7.862 0.028 RESID 853 (P): HA 4.347 4.347 4.388 -0.041 RESID 853 (P): CA 65.119 65.119 64.215 0.904 RESID 853 (P): CB 31.631 31.631 30.386 1.245 RESID 854 (P): HA 4.270 4.270 4.478 -0.208 RESID 854 (P): CA 66.336 66.336 61.975 4.361 RESID 854 (P): CB 32.256 32.256 33.037 -0.781 RESID 855 (D): N 114.865 114.865 118.931 -4.066 RESID 855 (D): HA 4.349 4.349 4.308 0.041 RESID 855 (D): CA 56.913 56.913 57.402 -0.489 RESID 855 (D): CB 39.244 39.244 40.279 -1.035 RESID 855 (D): H 8.801 8.801 8.328 0.473 RESID 856 (Q): N 121.465 121.465 118.855 2.610 RESID 856 (Q): HA 4.199 4.199 4.297 -0.098 RESID 856 (Q): CA 58.317 58.317 59.612 -1.295 RESID 856 (Q): CB 29.247 29.247 28.146 1.101 RESID 856 (Q): H 7.472 7.472 8.597 -1.125 RESID 857 (A): N 122.805 122.805 122.516 0.289 RESID 857 (A): HA 3.799 3.799 3.892 -0.093 RESID 857 (A): CA 56.303 56.303 56.178 0.124 RESID 857 (A): CB 17.944 17.944 18.253 -0.308 RESID 857 (A): H 8.882 8.882 8.235 0.647 RESID 858 (E): N 114.094 114.094 118.959 -4.865 RESID 858 (E): HA 4.024 4.024 4.008 0.016 RESID 858 (E): CA 58.682 58.682 58.789 -0.107 RESID 858 (E): CB 28.639 28.639 28.986 -0.347 RESID 858 (E): H 8.155 8.155 7.885 0.270 RESID 859 (Y): N 120.665 120.665 122.194 -1.529 RESID 859 (Y): HA 4.084 4.084 4.165 -0.081 RESID 859 (Y): CA 61.006 61.006 60.839 0.167 RESID 859 (Y): CB 38.687 38.687 38.151 0.536 RESID 859 (Y): H 7.708 7.708 8.463 -0.755 RESID 860 (C): N 115.812 115.812 118.032 -2.220 RESID 860 (C): HA 4.158 4.158 3.308 0.850 RESID 860 (C): CA 64.254 64.254 64.093 0.161 RESID 860 (C): CB 27.304 27.304 26.996 0.308 RESID 860 (C): H 8.113 8.113 7.834 0.279 RESID 861 (I): N 120.078 120.078 119.965 0.113 RESID 861 (I): HA 3.339 3.339 3.592 -0.253 RESID 861 (I): CA 65.643 65.643 65.239 0.404 RESID 861 (I): CB 38.714 38.714 37.682 1.032 RESID 861 (I): H 8.453 8.453 8.047 0.406 RESID 862 (A): N 116.691 116.691 122.596 -5.905 RESID 862 (A): HA 4.209 4.209 4.031 0.178 RESID 862 (A): CA 53.222 53.222 55.087 -1.865 RESID 862 (A): CB 19.002 19.002 18.762 0.240 RESID 862 (A): H 7.307 7.307 8.335 -1.028 RESID 863 (R): N 117.226 117.226 115.961 1.265 RESID 863 (R): HA 4.274 4.274 4.417 -0.143 RESID 863 (R): CA 56.051 56.051 56.973 -0.922 RESID 863 (R): CB 31.389 31.389 30.666 0.723 RESID 863 (R): H 7.358 7.358 7.641 -0.283 RESID 864 (M): N 117.583 117.583 118.683 -1.100 RESID 864 (M): HA 4.561 4.561 4.404 0.157 RESID 864 (M): CA 54.927 54.927 55.919 -0.992 RESID 864 (M): CB 37.418 37.418 34.200 3.217 RESID 864 (M): H 7.153 7.153 7.323 -0.170 RESID 865 (A): N 124.643 124.643 126.459 -1.816 RESID 865 (A): HA 3.866 3.866 4.542 -0.676 RESID 865 (A): CA 49.194 49.194 49.970 -0.776 RESID 865 (A): CB 18.647 18.647 18.204 0.443 RESID 865 (A): H 8.557 8.557 8.144 0.413 RESID 866 (P): HA 4.496 4.496 4.488 0.008 RESID 866 (P): CA 62.724 62.724 62.854 -0.130 RESID 866 (P): CB 31.980 31.980 30.445 1.535 RESID 867 (Y): N 122.461 122.461 126.467 -4.006 RESID 867 (Y): HA 4.728 4.728 4.485 0.243 RESID 867 (Y): CA 57.096 57.096 55.987 1.109 RESID 867 (Y): CB 39.175 39.175 37.066 2.109 RESID 867 (Y): H 8.128 8.128 8.155 -0.026 RESID 868 (T): HA 4.351 4.351 4.553 -0.202 RESID 868 (T): CA 60.271 60.271 59.709 0.562 RESID 868 (T): CB 68.737 68.737 71.692 -2.955 RESID 869 (G): CA 44.914 44.914 45.404 -0.490 RESID 870 (P): HA 4.329 4.329 4.487 -0.158 RESID 870 (P): CA 64.697 64.697 63.958 0.739 RESID 870 (P): CB 31.579 31.579 32.279 -0.700 RESID 871 (D): N 116.207 116.207 118.359 -2.152 RESID 871 (D): HA 4.604 4.604 4.661 -0.057 RESID 871 (D): CA 52.749 52.749 54.580 -1.831 RESID 871 (D): CB 38.929 38.929 40.931 -2.002 RESID 871 (D): H 9.267 9.267 8.651 0.616 RESID 872 (S): N 112.349 112.349 114.915 -2.566 RESID 872 (S): HA 3.497 3.497 4.494 -0.997 RESID 872 (S): CA 59.065 59.065 57.731 1.334 RESID 872 (S): CB 63.125 63.125 65.390 -2.265 RESID 872 (S): H 7.487 7.487 7.207 0.280 RESID 873 (V): N 113.567 113.567 115.599 -2.032 RESID 873 (V): HA 4.729 4.729 4.506 0.223 RESID 873 (V): CA 58.044 58.044 58.388 -0.344 RESID 873 (V): CB 32.911 32.911 32.086 0.825 RESID 873 (V): H 6.411 6.411 8.115 -1.704 RESID 874 (P): HA 4.296 4.296 4.407 -0.111 RESID 874 (P): CA 64.335 64.335 63.337 0.998 RESID 874 (P): CB 31.515 31.515 31.513 0.002 RESID 875 (G): N 112.118 112.118 111.548 0.570 RESID 875 (G): CA 45.557 45.557 45.090 0.467 RESID 875 (G): H 8.800 8.800 8.502 0.298 RESID 876 (A): N 120.262 120.262 123.375 -3.113 RESID 876 (A): HA 4.100 4.100 5.508 -1.408 RESID 876 (A): CA 53.073 53.073 50.547 2.526 RESID 876 (A): CB 20.508 20.508 22.045 -1.537 RESID 876 (A): H 7.762 7.762 7.667 0.095 RESID 877 (L): N 125.695 125.695 120.737 4.958 RESID 877 (L): HA 4.776 4.776 5.128 -0.352 RESID 877 (L): CA 54.269 54.269 53.662 0.607 RESID 877 (L): CB 44.799 44.799 46.952 -2.153 RESID 877 (L): H 9.595 9.595 9.268 0.327 RESID 878 (D): N 119.823 119.823 121.919 -2.096 RESID 878 (D): HA 4.879 4.879 4.607 0.272 RESID 878 (D): CA 51.997 51.997 52.762 -0.765 RESID 878 (D): CB 40.781 40.781 41.543 -0.762 RESID 878 (D): H 9.031 9.031 7.771 1.260 RESID 879 (Y): N 126.556 126.556 123.621 2.935 RESID 879 (Y): HA 4.591 4.591 4.320 0.271 RESID 879 (Y): CA 59.396 59.396 60.197 -0.801 RESID 879 (Y): CB 37.321 37.321 37.773 -0.452 RESID 879 (Y): H 7.456 7.456 8.071 -0.615 RESID 880 (M): N 119.958 119.958 115.096 4.862 RESID 880 (M): HA 4.605 4.605 4.823 -0.218 RESID 880 (M): CA 56.044 56.044 57.445 -1.401 RESID 880 (M): CB 30.101 30.101 33.310 -3.209 RESID 880 (M): H 7.627 7.627 7.430 0.197 RESID 881 (S): N 114.328 114.328 115.975 -1.647 RESID 881 (S): HA 4.471 4.471 4.587 -0.116 RESID 881 (S): CA 58.917 58.917 57.472 1.444 RESID 881 (S): CB 64.447 64.447 63.580 0.867 RESID 881 (S): H 7.726 7.726 8.236 -0.510 RESID 882 (F): N 122.735 122.735 119.558 3.177 RESID 882 (F): HA 4.722 4.722 4.369 0.353 RESID 882 (F): CA 59.231 59.231 57.439 1.792 RESID 882 (F): CB 40.285 40.285 39.182 1.103 RESID 882 (F): H 7.385 7.385 7.389 -0.004 RESID 883 (S): N 120.156 120.156 116.251 3.905 RESID 883 (S): HA 4.299 4.299 4.381 -0.082 RESID 883 (S): CA 57.280 57.280 57.965 -0.685 RESID 883 (S): CB 64.601 64.601 63.726 0.875 RESID 883 (S): H 7.472 7.472 8.483 -1.011 RESID 884 (T): N 110.683 110.683 120.651 -9.968 RESID 884 (T): HA 3.966 3.966 4.275 -0.309 RESID 884 (T): CA 63.465 63.465 63.149 0.316 RESID 884 (T): CB 68.899 68.899 68.356 0.543 RESID 884 (T): H 7.996 7.996 8.432 -0.436 RESID 885 (A): N 125.456 125.456 122.720 2.736 RESID 885 (A): HA 4.236 4.236 4.557 -0.321 RESID 885 (A): CA 52.030 52.030 51.020 1.010 RESID 885 (A): CB 19.225 19.225 19.311 -0.087 RESID 885 (A): H 7.905 7.905 7.394 0.511 RESID 886 (L): N 120.638 120.638 117.904 2.734 RESID 886 (L): HA 4.002 4.002 3.772 0.230 RESID 886 (L): CA 55.462 55.462 56.140 -0.678 RESID 886 (L): CB 42.265 42.265 40.842 1.423 RESID 886 (L): H 8.079 8.079 7.343 0.736 RESID 887 (Y): N 121.526 121.526 118.076 3.450 RESID 887 (Y): HA 4.356 4.356 4.639 -0.283 RESID 887 (Y): CA 58.750 58.750 59.296 -0.546 RESID 887 (Y): CB 38.569 38.569 38.495 0.074 RESID 887 (Y): H 8.267 8.267 7.856 0.411 RESID 888 (G): N 112.379 112.379 106.541 5.838 RESID 888 (G): CA 45.090 45.090 45.062 0.028 RESID 888 (G): H 8.087 8.087 8.010 0.077 RESID 889 (E): N 120.255 120.255 122.428 -2.173 RESID 889 (E): HA 4.256 4.256 4.536 -0.280 RESID 889 (E): CA 56.445 56.445 55.106 1.339 RESID 889 (E): CB 30.393 30.393 28.065 2.328 RESID 889 (E): H 7.994 7.994 7.942 0.052 RESID 890 (S): N 116.375 116.375 114.669 1.706 RESID 890 (S): HA 4.415 4.415 4.606 -0.191 RESID 890 (S): CA 58.204 58.204 57.645 0.559 RESID 890 (S): CB 63.913 63.913 65.316 -1.403 RESID 890 (S): H 8.329 8.329 7.619 0.710 RESID 891 (D): N 123.017 123.017 120.180 2.837 RESID 891 (D): HA 4.610 4.610 4.488 0.122 RESID 891 (D): CA 54.371 54.371 54.856 -0.485 RESID 891 (D): CB 41.013 41.013 39.932 1.081 RESID 891 (D): H 8.394 8.394 8.336 0.058 N HA C CA CB H RESID 743 (I): -0.253 0.348 ----- -1.730 0.584 -0.117 RESID 744 (S): 2.295 -0.113 ----- 0.623 0.443 0.360 RESID 745 (Q): -2.453 -0.154 ----- -0.420 -0.199 0.047 RESID 746 (E): -1.023 -0.129 ----- 1.275 -0.621 0.905 RESID 747 (Q): 0.260 -0.631 ----- -0.560 0.733 -0.607 RESID 748 (M): 3.774 -0.247 ----- -1.177 -1.450 0.204 RESID 749 (N): -0.872 -0.009 ----- -0.272 -1.287 0.664 RESID 750 (E): 3.448 0.044 ----- 0.904 -0.428 -0.583 RESID 751 (F): -3.001 0.635 ----- -1.280 -1.633 0.063 RESID 752 (R): 0.331 0.207 ----- 1.387 1.335 0.939 RESID 753 (A): -1.579 -0.238 ----- 0.792 -0.072 0.257 RESID 754 (S): 0.302 0.167 ----- 2.007 0.886 0.551 RESID 755 (F): 3.537 -0.265 ----- 3.024 1.582 1.027 RESID 756 (N): 0.547 0.317 ----- 3.342 -1.079 0.997 RESID 757 (H): -1.281 -0.193 ----- 0.883 -0.314 0.505 RESID 758 (F): -3.730 -0.343 ----- 2.607 -1.621 0.125 RESID 759 (D): -0.711 0.052 ----- -2.745 -2.971 -0.662 RESID 760 (R): -0.839 -0.299 ----- -0.451 -0.409 -0.506 RESID 761 (D): -0.003 -0.220 ----- -1.531 -1.239 -0.259 RESID 762 (H): -1.641 -0.066 ----- -0.396 -2.533 -0.137 RESID 763 (S): 1.199 -0.017 ----- -0.043 1.126 -0.073 RESID 764 (G): 6.599 ----- ----- -0.114 ----- 2.165 RESID 765 (T): -3.359 -0.363 ----- -2.024 1.404 -0.316 RESID 766 (L): 0.531 0.235 ----- -1.363 -0.386 0.481 RESID 767 (G): -0.205 ----- ----- 0.154 ----- -0.082 RESID 768 (P): ----- -0.240 ----- 0.899 -0.187 ----- RESID 769 (E): -2.448 -0.062 ----- 0.760 -0.544 -0.357 RESID 770 (E): 2.728 0.095 ----- -0.115 1.572 -0.644 RESID 771 (F): -4.260 0.079 ----- -2.023 -0.631 0.226 RESID 772 (K): 1.297 -0.323 ----- 2.380 1.162 0.537 RESID 773 (A): -2.244 -0.123 ----- 1.184 -1.221 -0.224 RESID 774 (C): 1.632 -0.440 ----- -0.236 -0.094 -0.220 RESID 775 (L): 0.556 0.225 ----- 1.765 -0.029 0.809 RESID 776 (I): 2.707 1.572 ----- 1.064 0.821 1.709 RESID 777 (S): 5.153 0.074 ----- 1.396 -0.057 0.499 RESID 778 (L): 3.975 0.117 ----- 1.206 0.146 0.575 RESID 779 (G): -0.932 ----- ----- 0.246 ----- 0.684 RESID 780 (Y): 2.987 -0.410 ----- 4.197 -0.178 0.697 RESID 781 (D): 6.472 0.005 ----- -0.858 -0.770 -0.256 RESID 782 (I): 9.072 -0.017 ----- -0.097 -2.230 0.431 RESID 783 (G): 5.393 ----- ----- 0.249 ----- 0.135 RESID 784 (N): -1.078 0.153 ----- -0.650 -0.645 -0.191 RESID 785 (D): -0.780 -0.309 ----- 0.912 -3.160 0.142 RESID 786 (P): ----- -0.150 ----- 1.497 -0.061 ----- RESID 787 (Q): 0.343 -0.113 ----- 1.034 -1.383 -0.328 RESID 788 (G): 5.106 ----- ----- 0.520 ----- -0.198 RESID 789 (E): 0.003 -0.151 ----- -0.050 0.014 0.281 RESID 790 (A): 0.372 0.057 ----- -0.216 -0.652 0.416 RESID 791 (E): 3.467 0.567 ----- -0.333 -0.389 0.503 RESID 792 (F): -1.243 -0.206 ----- 0.814 0.112 -0.160 RESID 793 (A): -1.979 0.530 ----- 0.508 -0.191 0.439 RESID 794 (R): 1.664 -0.079 ----- 0.319 -0.093 0.378 RESID 795 (I): 0.992 -0.343 ----- 0.508 -0.115 -0.012 RESID 796 (M): 0.410 0.207 ----- -1.410 -1.581 0.313 RESID 797 (S): 1.350 -0.139 ----- 1.053 -0.632 0.199 RESID 798 (I): 4.309 -0.352 ----- 0.713 0.226 -0.426 RESID 799 (V): -2.433 0.171 ----- 1.921 1.677 -0.248 RESID 800 (D): -0.801 0.115 ----- 1.662 -0.356 0.604 RESID 801 (P): ----- -0.063 ----- 0.917 -0.339 ----- RESID 802 (N): -0.965 0.046 ----- 0.301 -1.748 1.302 RESID 803 (R): 1.251 -0.426 ----- -0.042 -0.841 0.057 RESID 804 (L): 6.713 -0.561 ----- 2.099 1.261 2.412 RESID 805 (G): 2.813 ----- ----- -0.793 ----- 2.575 RESID 806 (V): -4.347 0.216 ----- -0.830 1.766 -0.222 RESID 807 (V): 0.090 -0.224 ----- 1.231 1.409 0.207 RESID 808 (T): 0.739 -0.107 ----- 1.791 -0.562 0.412 RESID 809 (F): 3.532 -0.808 ----- 0.293 0.668 0.973 RESID 810 (Q): -0.558 -0.597 ----- 0.712 -0.258 0.753 RESID 811 (A): -0.994 -0.054 ----- 1.084 0.522 0.019 RESID 812 (F): 0.959 -0.402 ----- -0.362 0.929 0.046 RESID 813 (I): -0.449 -0.878 ----- 0.792 -0.172 0.554 RESID 814 (D): 2.964 -0.166 ----- 0.251 -0.471 0.369 RESID 815 (F): 1.104 -0.338 ----- 0.360 0.089 0.055 RESID 816 (M): -3.401 -0.305 ----- -1.550 -1.265 0.244 RESID 817 (S): 0.610 -0.164 ----- -0.332 -0.056 -0.270 RESID 818 (R): 1.724 -0.035 ----- 0.924 0.878 -0.785 RESID 819 (E): 2.067 -0.034 ----- -1.462 1.441 0.297 RESID 820 (T): 2.972 0.214 ----- -0.242 0.893 0.372 RESID 821 (A): 1.876 -0.170 ----- 1.702 -1.568 0.626 RESID 822 (D): -1.009 0.029 ----- -1.017 -0.252 -0.108 RESID 823 (T): -0.735 -0.300 ----- 0.956 -1.711 -0.038 RESID 824 (D): 2.190 0.027 ----- -1.104 0.367 -0.355 RESID 825 (T): 1.003 0.008 ----- -1.530 1.187 -0.479 RESID 826 (A): 0.291 0.131 ----- -0.045 0.416 0.151 RESID 827 (D): -0.224 0.124 ----- -1.120 -0.431 0.478 RESID 828 (Q): 2.304 0.035 ----- -0.451 -0.254 0.280 RESID 829 (V): 1.748 -0.256 ----- 1.175 -0.341 0.794 RESID 830 (M): 0.979 0.884 ----- -0.453 0.247 -0.163 RESID 831 (A): -0.865 0.139 ----- -0.045 0.373 0.228 RESID 832 (S): -1.164 0.048 ----- -0.428 -0.117 0.108 RESID 833 (F): 0.683 -0.425 ----- -0.213 0.825 0.358 RESID 834 (K): -1.167 0.028 ----- 1.208 0.363 0.170 RESID 835 (I): -1.607 -0.020 ----- -0.879 -0.224 -0.076 RESID 836 (L): 1.729 0.085 ----- 0.026 0.279 -0.492 RESID 837 (A): 0.507 -0.071 ----- -0.491 0.060 0.381 RESID 838 (G): 0.449 ----- ----- 0.136 ----- -0.544 RESID 839 (D): -2.247 -0.278 ----- 0.522 -1.759 0.527 RESID 840 (K): -3.098 -0.143 ----- -0.014 0.436 0.074 RESID 841 (N): 0.158 -0.044 ----- -0.502 -0.067 -0.304 RESID 842 (Y): -2.229 0.123 ----- -1.349 0.101 -0.657 RESID 843 (I): -5.867 0.112 ----- 0.562 -0.032 -0.666 RESID 844 (T): -1.262 0.190 ----- -0.211 0.546 -0.071 RESID 845 (M): -0.298 -0.179 ----- -0.213 0.933 -0.219 RESID 846 (D): -1.494 -0.145 ----- 0.879 -0.049 -0.313 RESID 847 (E): 2.276 -0.292 ----- 0.839 -0.425 0.240 RESID 848 (L): -0.620 -0.220 ----- 1.181 0.436 0.288 RESID 849 (R): -1.025 -0.524 ----- 1.881 0.746 0.256 RESID 850 (R): -0.620 -0.207 ----- 0.675 -0.519 0.240 RESID 851 (E): -3.626 0.016 ----- -0.855 0.516 -0.198 RESID 852 (L): -1.738 -0.394 ----- 0.462 0.743 0.028 RESID 853 (P): ----- -0.041 ----- 0.904 1.245 ----- RESID 854 (P): ----- -0.208 ----- 4.361 -0.781 ----- RESID 855 (D): -4.066 0.041 ----- -0.489 -1.035 0.473 RESID 856 (Q): 2.610 -0.098 ----- -1.295 1.101 -1.125 RESID 857 (A): 0.289 -0.093 ----- 0.124 -0.308 0.647 RESID 858 (E): -4.865 0.016 ----- -0.107 -0.347 0.270 RESID 859 (Y): -1.529 -0.081 ----- 0.167 0.536 -0.755 RESID 860 (C): -2.220 0.850 ----- 0.161 0.308 0.279 RESID 861 (I): 0.113 -0.253 ----- 0.404 1.032 0.406 RESID 862 (A): -5.905 0.178 ----- -1.865 0.240 -1.028 RESID 863 (R): 1.265 -0.143 ----- -0.922 0.723 -0.283 RESID 864 (M): -1.100 0.157 ----- -0.992 3.217 -0.170 RESID 865 (A): -1.816 -0.676 ----- -0.776 0.443 0.413 RESID 866 (P): ----- 0.008 ----- -0.130 1.535 ----- RESID 867 (Y): -4.006 0.243 ----- 1.109 2.109 -0.026 RESID 868 (T): ----- -0.202 ----- 0.562 -2.955 ----- RESID 869 (G): ----- ----- ----- -0.490 ----- ----- RESID 870 (P): ----- -0.158 ----- 0.739 -0.700 ----- RESID 871 (D): -2.152 -0.057 ----- -1.831 -2.002 0.616 RESID 872 (S): -2.566 -0.997 ----- 1.334 -2.265 0.280 RESID 873 (V): -2.032 0.223 ----- -0.344 0.825 -1.704 RESID 874 (P): ----- -0.111 ----- 0.998 0.002 ----- RESID 875 (G): 0.570 ----- ----- 0.467 ----- 0.298 RESID 876 (A): -3.113 -1.408 ----- 2.526 -1.537 0.095 RESID 877 (L): 4.958 -0.352 ----- 0.607 -2.153 0.327 RESID 878 (D): -2.096 0.272 ----- -0.765 -0.762 1.260 RESID 879 (Y): 2.935 0.271 ----- -0.801 -0.452 -0.615 RESID 880 (M): 4.862 -0.218 ----- -1.401 -3.209 0.197 RESID 881 (S): -1.647 -0.116 ----- 1.444 0.867 -0.510 RESID 882 (F): 3.177 0.353 ----- 1.792 1.103 -0.004 RESID 883 (S): 3.905 -0.082 ----- -0.685 0.875 -1.011 RESID 884 (T): -9.968 -0.309 ----- 0.316 0.543 -0.436 RESID 885 (A): 2.736 -0.321 ----- 1.010 -0.087 0.511 RESID 886 (L): 2.734 0.230 ----- -0.678 1.423 0.736 RESID 887 (Y): 3.450 -0.283 ----- -0.546 0.074 0.411 RESID 888 (G): 5.838 ----- ----- 0.028 ----- 0.077 RESID 889 (E): -2.173 -0.280 ----- 1.339 2.328 0.052 RESID 890 (S): 1.706 -0.191 ----- 0.559 -1.403 0.710 RESID 891 (D): 2.837 0.122 ----- -0.485 1.081 0.058 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 139 Average Difference: -0.277 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 160 Average Difference: 0.045 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 150 Average Difference: -0.227 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 140 Average Difference: 0.069 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 139 Average Difference: -0.163 +/- 0.604 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.489 0.036 RESID 742 (S): CA 58.148 58.148 59.687 -1.539 RESID 742 (S): CB 63.791 63.791 63.695 0.096 RESID 743 (I): N 122.172 122.172 122.260 -0.088 RESID 743 (I): HA 4.362 4.362 4.061 0.301 RESID 743 (I): CA 60.421 60.421 61.824 -1.403 RESID 743 (I): CB 39.166 39.166 39.010 0.156 RESID 743 (I): H 8.132 8.132 7.425 0.707 RESID 744 (S): N 123.144 123.144 121.193 1.951 RESID 744 (S): HA 4.449 4.449 4.612 -0.163 RESID 744 (S): CA 57.463 57.463 56.593 0.870 RESID 744 (S): CB 65.219 65.219 64.600 0.619 RESID 744 (S): H 8.848 8.848 8.588 0.260 RESID 745 (Q): N 121.619 121.619 122.500 -0.881 RESID 745 (Q): HA 3.952 3.952 4.157 -0.205 RESID 745 (Q): CA 58.768 58.768 58.969 -0.201 RESID 745 (Q): CB 28.512 28.512 28.844 -0.332 RESID 745 (Q): H 9.042 9.042 9.000 0.042 RESID 746 (E): N 118.648 118.648 119.913 -1.265 RESID 746 (E): HA 4.004 4.004 4.143 -0.139 RESID 746 (E): CA 60.223 60.223 59.551 0.672 RESID 746 (E): CB 28.854 28.854 29.038 -0.183 RESID 746 (E): H 8.721 8.721 7.655 1.066 RESID 747 (Q): N 120.463 120.463 119.674 0.789 RESID 747 (Q): HA 3.766 3.766 4.367 -0.601 RESID 747 (Q): CA 58.306 58.306 58.852 -0.546 RESID 747 (Q): CB 28.948 28.948 28.150 0.798 RESID 747 (Q): H 7.838 7.838 8.570 -0.732 RESID 748 (M): N 119.252 119.252 115.227 4.025 RESID 748 (M): HA 4.200 4.200 4.465 -0.265 RESID 748 (M): CA 58.096 58.096 59.082 -0.986 RESID 748 (M): CB 30.900 30.900 32.329 -1.429 RESID 748 (M): H 8.473 8.473 8.095 0.378 RESID 749 (N): N 117.740 117.740 118.725 -0.985 RESID 749 (N): HA 4.474 4.474 4.498 -0.024 RESID 749 (N): CA 55.795 55.795 56.125 -0.330 RESID 749 (N): CB 37.413 37.413 38.847 -1.434 RESID 749 (N): H 8.334 8.334 7.811 0.523 RESID 750 (E): N 122.848 122.848 119.384 3.464 RESID 750 (E): HA 4.204 4.204 4.161 0.043 RESID 750 (E): CA 59.341 59.341 58.477 0.864 RESID 750 (E): CB 29.184 29.184 29.594 -0.410 RESID 750 (E): H 7.838 7.838 8.462 -0.624 RESID 751 (F): N 120.177 120.177 123.155 -2.978 RESID 751 (F): HA 5.021 5.021 4.390 0.631 RESID 751 (F): CA 58.353 58.353 59.755 -1.402 RESID 751 (F): CB 37.797 37.797 39.463 -1.666 RESID 751 (F): H 8.785 8.785 8.768 0.017 RESID 752 (R): N 120.528 120.528 120.228 0.300 RESID 752 (R): HA 4.160 4.160 3.972 0.188 RESID 752 (R): CA 59.704 59.704 58.286 1.418 RESID 752 (R): CB 29.968 29.968 28.610 1.358 RESID 752 (R): H 9.016 9.016 8.063 0.953 RESID 753 (A): N 121.112 121.112 122.537 -1.425 RESID 753 (A): HA 4.245 4.245 4.435 -0.190 RESID 753 (A): CA 55.331 55.331 54.537 0.794 RESID 753 (A): CB 17.823 17.823 17.841 -0.018 RESID 753 (A): H 8.100 8.100 7.865 0.235 RESID 754 (S): N 115.589 115.589 114.905 0.684 RESID 754 (S): HA 4.452 4.452 4.208 0.244 RESID 754 (S): CA 62.675 62.675 59.721 2.954 RESID 754 (S): CB 63.359 63.359 62.554 0.805 RESID 754 (S): H 8.391 8.391 7.824 0.567 RESID 755 (F): N 121.886 121.886 118.657 3.229 RESID 755 (F): HA 3.642 3.642 3.859 -0.217 RESID 755 (F): CA 61.964 61.964 58.836 3.128 RESID 755 (F): CB 39.822 39.822 38.547 1.275 RESID 755 (F): H 8.675 8.675 7.609 1.066 RESID 756 (N): N 113.618 113.618 113.301 0.317 RESID 756 (N): HA 4.427 4.427 4.096 0.331 RESID 756 (N): CA 55.611 55.611 52.130 3.481 RESID 756 (N): CB 37.838 37.838 39.087 -1.249 RESID 756 (N): H 8.593 8.593 7.644 0.949 RESID 757 (H): N 119.679 119.679 121.981 -2.302 RESID 757 (H): HA 4.079 4.079 4.286 -0.207 RESID 757 (H): CA 59.344 59.344 58.827 0.517 RESID 757 (H): CB 29.889 29.889 29.919 -0.030 RESID 757 (H): H 8.139 8.139 7.675 0.464 RESID 758 (F): N 113.051 113.051 116.761 -3.710 RESID 758 (F): HA 4.061 4.061 4.387 -0.326 RESID 758 (F): CA 60.697 60.697 58.065 2.632 RESID 758 (F): CB 38.735 38.735 40.371 -1.636 RESID 758 (F): H 7.585 7.585 7.420 0.165 RESID 759 (D): N 120.916 120.916 121.489 -0.573 RESID 759 (D): HA 4.509 4.509 4.432 0.077 RESID 759 (D): CA 52.171 52.171 54.856 -2.685 RESID 759 (D): CB 38.009 38.009 40.511 -2.502 RESID 759 (D): H 7.423 7.423 7.895 -0.472 RESID 760 (R): N 124.819 124.819 125.508 -0.689 RESID 760 (R): HA 3.768 3.768 4.068 -0.300 RESID 760 (R): CA 58.275 58.275 58.717 -0.442 RESID 760 (R): CB 30.249 30.249 30.632 -0.383 RESID 760 (R): H 7.781 7.781 8.311 -0.530 RESID 761 (D): N 113.673 113.673 113.824 -0.151 RESID 761 (D): HA 4.483 4.483 4.709 -0.226 RESID 761 (D): CA 51.977 51.977 53.450 -1.472 RESID 761 (D): CB 39.522 39.522 40.654 -1.131 RESID 761 (D): H 7.821 7.821 8.070 -0.249 RESID 762 (H): N 114.966 114.966 116.643 -1.677 RESID 762 (H): HA 4.161 4.161 4.233 -0.072 RESID 762 (H): CA 56.618 56.618 56.997 -0.379 RESID 762 (H): CB 26.380 26.380 28.897 -2.517 RESID 762 (H): H 7.744 7.744 7.862 -0.118 RESID 763 (S): N 115.077 115.077 113.857 1.220 RESID 763 (S): HA 4.336 4.336 4.357 -0.021 RESID 763 (S): CA 59.860 59.860 59.857 0.003 RESID 763 (S): CB 65.192 65.192 64.036 1.156 RESID 763 (S): H 8.726 8.726 8.710 0.016 RESID 764 (G): N 116.915 116.915 110.518 6.397 RESID 764 (G): CA 45.449 45.449 45.418 0.031 RESID 764 (G): H 11.017 11.017 8.826 2.191 RESID 765 (T): N 107.334 107.334 110.120 -2.786 RESID 765 (T): HA 4.829 4.829 5.179 -0.350 RESID 765 (T): CA 58.759 58.759 60.122 -1.363 RESID 765 (T): CB 73.383 73.383 72.165 1.218 RESID 765 (T): H 7.693 7.693 7.980 -0.287 RESID 766 (L): N 124.664 124.664 124.192 0.472 RESID 766 (L): HA 4.900 4.900 4.644 0.256 RESID 766 (L): CA 52.339 52.339 53.799 -1.460 RESID 766 (L): CB 42.339 42.339 42.869 -0.530 RESID 766 (L): H 9.209 9.209 8.792 0.417 RESID 767 (G): N 112.024 112.024 112.076 -0.052 RESID 767 (G): CA 44.123 44.123 43.857 0.266 RESID 767 (G): H 8.910 8.910 8.985 -0.075 RESID 768 (P): HA 4.318 4.318 4.550 -0.232 RESID 768 (P): CA 67.127 67.127 66.231 0.896 RESID 768 (P): CB 32.029 32.029 32.099 -0.070 RESID 769 (E): N 115.246 115.246 117.065 -1.819 RESID 769 (E): HA 3.971 3.971 4.105 -0.134 RESID 769 (E): CA 59.621 59.621 58.479 1.142 RESID 769 (E): CB 28.628 28.628 28.995 -0.367 RESID 769 (E): H 8.622 8.622 9.022 -0.400 RESID 770 (E): N 121.127 121.127 117.976 3.151 RESID 770 (E): HA 4.272 4.272 4.211 0.061 RESID 770 (E): CA 58.497 58.497 58.416 0.081 RESID 770 (E): CB 31.372 31.372 29.924 1.448 RESID 770 (E): H 7.493 7.493 8.084 -0.591 RESID 771 (F): N 117.688 117.688 122.049 -4.361 RESID 771 (F): HA 4.355 4.355 4.255 0.100 RESID 771 (F): CA 58.625 58.625 60.669 -2.044 RESID 771 (F): CB 38.810 38.810 39.448 -0.638 RESID 771 (F): H 9.110 9.110 8.916 0.194 RESID 772 (K): N 119.789 119.789 118.340 1.449 RESID 772 (K): HA 3.313 3.313 3.580 -0.267 RESID 772 (K): CA 60.672 60.672 58.327 2.345 RESID 772 (K): CB 31.979 31.979 30.756 1.223 RESID 772 (K): H 8.594 8.594 8.029 0.565 RESID 773 (A): N 118.461 118.461 120.295 -1.834 RESID 773 (A): HA 3.881 3.881 3.973 -0.092 RESID 773 (A): CA 55.013 55.013 53.608 1.405 RESID 773 (A): CB 17.629 17.629 18.996 -1.367 RESID 773 (A): H 7.231 7.231 7.397 -0.166 RESID 774 (C): N 120.913 120.913 118.809 2.104 RESID 774 (C): HA 2.435 2.435 3.027 -0.592 RESID 774 (C): CA 61.174 61.174 62.051 -0.877 RESID 774 (C): CB 26.215 26.215 27.526 -1.311 RESID 774 (C): H 7.498 7.498 7.521 -0.023 RESID 775 (L): N 119.201 119.201 118.647 0.554 RESID 775 (L): HA 3.766 3.766 3.563 0.203 RESID 775 (L): CA 57.932 57.932 56.206 1.726 RESID 775 (L): CB 40.950 40.950 41.178 -0.228 RESID 775 (L): H 8.372 8.372 7.478 0.894 RESID 776 (I): N 121.051 121.051 118.483 2.568 RESID 776 (I): HA 4.090 4.090 2.512 1.578 RESID 776 (I): CA 65.244 65.244 64.055 1.189 RESID 776 (I): CB 37.991 37.991 37.175 0.816 RESID 776 (I): H 8.358 8.358 6.634 1.724 RESID 777 (S): N 119.109 119.109 114.057 5.052 RESID 777 (S): HA 4.291 4.291 4.139 0.152 RESID 777 (S): CA 61.725 61.725 60.078 1.647 RESID 777 (S): CB 62.995 62.995 63.122 -0.127 RESID 777 (S): H 7.822 7.822 7.261 0.561 RESID 778 (L): N 121.208 121.208 116.705 4.503 RESID 778 (L): HA 4.506 4.506 4.379 0.127 RESID 778 (L): CA 54.999 54.999 53.879 1.120 RESID 778 (L): CB 42.670 42.670 42.593 0.077 RESID 778 (L): H 7.671 7.671 7.073 0.598 RESID 779 (G): N 106.232 106.232 106.812 -0.580 RESID 779 (G): CA 45.287 45.287 44.942 0.345 RESID 779 (G): H 7.897 7.897 7.217 0.680 RESID 780 (Y): N 120.772 120.772 117.808 2.964 RESID 780 (Y): HA 4.142 4.142 4.611 -0.469 RESID 780 (Y): CA 59.231 59.231 55.060 4.171 RESID 780 (Y): CB 38.341 38.341 38.568 -0.227 RESID 780 (Y): H 8.072 8.072 7.359 0.713 RESID 781 (D): N 124.304 124.304 117.718 6.586 RESID 781 (D): HA 4.665 4.665 4.659 0.006 RESID 781 (D): CA 53.148 53.148 54.008 -0.860 RESID 781 (D): CB 39.804 39.804 40.551 -0.747 RESID 781 (D): H 8.862 8.862 9.104 -0.242 RESID 782 (I): N 122.271 122.271 112.913 9.358 RESID 782 (I): HA 4.341 4.341 4.473 -0.132 RESID 782 (I): CA 58.992 58.992 59.046 -0.054 RESID 782 (I): CB 37.907 37.907 40.325 -2.417 RESID 782 (I): H 7.344 7.344 6.962 0.382 RESID 783 (G): N 112.322 112.322 106.305 6.017 RESID 783 (G): CA 44.523 44.523 44.469 0.054 RESID 783 (G): H 8.122 8.122 8.127 -0.005 RESID 784 (N): N 118.727 118.727 120.574 -1.847 RESID 784 (N): HA 4.882 4.882 4.633 0.249 RESID 784 (N): CA 52.098 52.098 52.850 -0.752 RESID 784 (N): CB 37.424 37.424 38.239 -0.815 RESID 784 (N): H 8.452 8.452 8.651 -0.199 RESID 785 (D): N 119.826 119.826 120.691 -0.865 RESID 785 (D): HA 4.778 4.778 5.037 -0.259 RESID 785 (D): CA 52.164 52.164 50.746 1.418 RESID 785 (D): CB 39.657 39.657 43.739 -4.082 RESID 785 (D): H 8.145 8.145 8.070 0.075 RESID 786 (P): HA 4.271 4.271 4.317 -0.046 RESID 786 (P): CA 66.265 66.265 64.930 1.335 RESID 786 (P): CB 32.011 32.011 32.283 -0.272 RESID 787 (Q): N 118.097 118.097 118.105 -0.008 RESID 787 (Q): HA 4.141 4.141 4.149 -0.009 RESID 787 (Q): CA 59.115 59.115 58.464 0.651 RESID 787 (Q): CB 27.732 27.732 28.728 -0.996 RESID 787 (Q): H 8.409 8.409 9.085 -0.676 RESID 788 (G): N 113.421 113.421 108.063 5.358 RESID 788 (G): CA 47.317 47.317 46.745 0.572 RESID 788 (G): H 8.644 8.644 7.855 0.789 RESID 789 (E): N 121.223 121.223 121.316 -0.093 RESID 789 (E): HA 4.148 4.148 4.273 -0.125 RESID 789 (E): CA 59.344 59.344 59.352 -0.008 RESID 789 (E): CB 29.435 29.435 29.332 0.103 RESID 789 (E): H 8.514 8.514 8.590 -0.076 RESID 790 (A): N 122.879 122.879 122.463 0.416 RESID 790 (A): HA 4.247 4.247 4.179 0.068 RESID 790 (A): CA 54.907 54.907 55.159 -0.252 RESID 790 (A): CB 17.780 17.780 18.388 -0.608 RESID 790 (A): H 8.024 8.024 7.614 0.410 RESID 791 (E): N 122.622 122.622 119.029 3.593 RESID 791 (E): HA 4.687 4.687 4.109 0.578 RESID 791 (E): CA 58.134 58.134 58.448 -0.314 RESID 791 (E): CB 29.061 29.061 29.411 -0.350 RESID 791 (E): H 8.280 8.280 7.782 0.498 RESID 792 (F): N 119.949 119.949 121.276 -1.327 RESID 792 (F): HA 4.038 4.038 4.238 -0.200 RESID 792 (F): CA 61.812 61.812 61.016 0.796 RESID 792 (F): CB 38.598 38.598 38.511 0.087 RESID 792 (F): H 8.722 8.722 8.821 -0.099 RESID 793 (A): N 119.652 119.652 121.565 -1.913 RESID 793 (A): HA 3.854 3.854 3.305 0.549 RESID 793 (A): CA 54.902 54.902 54.410 0.492 RESID 793 (A): CB 17.628 17.628 17.825 -0.197 RESID 793 (A): H 8.163 8.163 7.849 0.314 RESID 794 (R): N 121.092 121.092 119.364 1.728 RESID 794 (R): HA 3.910 3.910 3.996 -0.086 RESID 794 (R): CA 59.471 59.471 59.136 0.335 RESID 794 (R): CB 30.092 30.092 30.026 0.066 RESID 794 (R): H 8.034 8.034 7.685 0.349 RESID 795 (I): N 121.394 121.394 120.960 0.434 RESID 795 (I): HA 3.388 3.388 3.799 -0.411 RESID 795 (I): CA 65.848 65.848 64.933 0.915 RESID 795 (I): CB 38.209 38.209 38.282 -0.073 RESID 795 (I): H 8.049 8.049 7.873 0.176 RESID 796 (M): N 119.012 119.012 118.956 0.056 RESID 796 (M): HA 4.155 4.155 3.960 0.195 RESID 796 (M): CA 56.470 56.470 58.054 -1.584 RESID 796 (M): CB 29.892 29.892 31.446 -1.554 RESID 796 (M): H 8.589 8.589 8.270 0.319 RESID 797 (S): N 114.132 114.132 112.805 1.327 RESID 797 (S): HA 4.097 4.097 4.252 -0.155 RESID 797 (S): CA 61.231 61.231 60.075 1.156 RESID 797 (S): CB 62.895 62.895 63.437 -0.542 RESID 797 (S): H 7.732 7.732 7.529 0.203 RESID 798 (I): N 120.873 120.873 116.705 4.168 RESID 798 (I): HA 3.818 3.818 4.127 -0.309 RESID 798 (I): CA 63.875 63.875 63.218 0.657 RESID 798 (I): CB 38.863 38.863 38.831 0.032 RESID 798 (I): H 7.352 7.352 7.730 -0.378 RESID 799 (V): N 110.552 110.552 112.395 -1.843 RESID 799 (V): HA 4.243 4.243 4.075 0.168 RESID 799 (V): CA 62.616 62.616 61.059 1.557 RESID 799 (V): CB 32.416 32.416 31.353 1.063 RESID 799 (V): H 7.648 7.648 7.851 -0.203 RESID 800 (D): N 119.435 119.435 119.741 -0.306 RESID 800 (D): HA 5.225 5.225 5.108 0.117 RESID 800 (D): CA 51.715 51.715 49.914 1.801 RESID 800 (D): CB 41.086 41.086 41.599 -0.513 RESID 800 (D): H 8.074 8.074 7.524 0.550 RESID 801 (P): HA 4.331 4.331 4.434 -0.103 RESID 801 (P): CA 64.819 64.819 63.743 1.076 RESID 801 (P): CB 31.689 31.689 32.074 -0.385 RESID 802 (N): N 115.164 115.164 116.554 -1.390 RESID 802 (N): HA 4.760 4.760 4.713 0.047 RESID 802 (N): CA 52.998 52.998 52.788 0.210 RESID 802 (N): CB 37.952 37.952 39.502 -1.550 RESID 802 (N): H 8.949 8.949 7.733 1.216 RESID 803 (R): N 117.446 117.446 115.728 1.718 RESID 803 (R): HA 3.830 3.830 4.240 -0.410 RESID 803 (R): CA 56.888 56.888 57.003 -0.115 RESID 803 (R): CB 26.354 26.354 27.142 -0.788 RESID 803 (R): H 7.958 7.958 7.926 0.032 RESID 804 (L): N 123.307 123.307 116.363 6.944 RESID 804 (L): HA 4.156 4.156 4.711 -0.555 RESID 804 (L): CA 56.373 56.373 54.319 2.054 RESID 804 (L): CB 42.930 42.930 41.622 1.308 RESID 804 (L): H 10.591 10.591 8.201 2.390 RESID 805 (G): N 110.516 110.516 107.262 3.254 RESID 805 (G): CA 44.944 44.944 45.747 -0.803 RESID 805 (G): H 11.001 11.001 8.554 2.447 RESID 806 (V): N 109.840 109.840 114.966 -5.126 RESID 806 (V): HA 4.571 4.571 4.384 0.187 RESID 806 (V): CA 58.566 58.566 59.371 -0.805 RESID 806 (V): CB 36.853 36.853 34.794 2.059 RESID 806 (V): H 6.831 6.831 7.265 -0.434 RESID 807 (V): N 122.184 122.184 122.647 -0.463 RESID 807 (V): HA 4.167 4.167 4.481 -0.314 RESID 807 (V): CA 61.644 61.644 61.283 0.361 RESID 807 (V): CB 32.383 32.383 31.813 0.570 RESID 807 (V): H 9.007 9.007 8.923 0.084 RESID 808 (T): N 117.391 117.391 118.357 -0.966 RESID 808 (T): HA 4.593 4.593 4.690 -0.097 RESID 808 (T): CA 60.615 60.615 58.710 1.905 RESID 808 (T): CB 70.695 70.695 71.329 -0.634 RESID 808 (T): H 7.925 7.925 7.698 0.227 RESID 809 (F): N 122.236 122.236 118.836 3.400 RESID 809 (F): HA 3.640 3.640 4.493 -0.853 RESID 809 (F): CA 61.749 61.749 61.410 0.339 RESID 809 (F): CB 38.177 38.177 37.521 0.656 RESID 809 (F): H 9.349 9.349 8.142 1.207 RESID 810 (Q): N 116.788 116.788 116.845 -0.057 RESID 810 (Q): HA 3.598 3.598 4.201 -0.603 RESID 810 (Q): CA 58.582 58.582 57.903 0.679 RESID 810 (Q): CB 28.199 28.199 28.501 -0.302 RESID 810 (Q): H 8.572 8.572 7.861 0.711 RESID 811 (A): N 121.208 121.208 122.038 -0.830 RESID 811 (A): HA 4.119 4.119 4.184 -0.065 RESID 811 (A): CA 54.911 54.911 53.797 1.114 RESID 811 (A): CB 19.265 19.265 18.796 0.469 RESID 811 (A): H 7.667 7.667 7.671 -0.004 RESID 812 (F): N 119.805 119.805 118.781 1.024 RESID 812 (F): HA 3.980 3.980 4.387 -0.407 RESID 812 (F): CA 61.740 61.740 62.090 -0.350 RESID 812 (F): CB 39.670 39.670 38.769 0.901 RESID 812 (F): H 8.400 8.400 8.340 0.060 RESID 813 (I): N 118.098 118.098 118.582 -0.484 RESID 813 (I): HA 3.146 3.146 3.990 -0.844 RESID 813 (I): CA 63.299 63.299 62.718 0.581 RESID 813 (I): CB 36.202 36.202 36.382 -0.180 RESID 813 (I): H 8.364 8.364 7.847 0.517 RESID 814 (D): N 123.528 123.528 120.515 3.013 RESID 814 (D): HA 4.196 4.196 4.362 -0.166 RESID 814 (D): CA 57.680 57.680 57.732 -0.052 RESID 814 (D): CB 40.236 40.236 40.757 -0.521 RESID 814 (D): H 8.221 8.221 7.859 0.362 RESID 815 (F): N 120.584 120.584 120.326 0.258 RESID 815 (F): HA 4.129 4.129 4.482 -0.353 RESID 815 (F): CA 61.084 61.084 60.740 0.343 RESID 815 (F): CB 39.698 39.698 39.643 0.055 RESID 815 (F): H 7.887 7.887 7.851 0.036 RESID 816 (M): N 116.960 116.960 120.418 -3.458 RESID 816 (M): HA 3.782 3.782 4.065 -0.283 RESID 816 (M): CA 55.662 55.662 57.108 -1.446 RESID 816 (M): CB 30.033 30.033 31.307 -1.274 RESID 816 (M): H 8.372 8.372 8.163 0.209 RESID 817 (S): N 114.277 114.277 113.713 0.564 RESID 817 (S): HA 4.194 4.194 4.348 -0.154 RESID 817 (S): CA 60.521 60.521 60.288 0.233 RESID 817 (S): CB 63.185 63.185 63.369 -0.184 RESID 817 (S): H 8.074 8.074 8.260 -0.186 RESID 818 (R): N 121.493 121.493 119.456 2.037 RESID 818 (R): HA 4.124 4.124 4.100 0.024 RESID 818 (R): CA 57.684 57.684 56.687 0.997 RESID 818 (R): CB 30.315 30.315 29.398 0.917 RESID 818 (R): H 7.288 7.288 7.946 -0.658 RESID 819 (E): N 119.737 119.737 117.807 1.930 RESID 819 (E): HA 4.101 4.101 4.100 0.001 RESID 819 (E): CA 57.066 57.066 58.871 -1.805 RESID 819 (E): CB 30.491 30.491 29.071 1.420 RESID 819 (E): H 8.045 8.045 7.918 0.127 RESID 820 (T): N 112.128 112.128 109.729 2.399 RESID 820 (T): HA 4.280 4.280 3.773 0.507 RESID 820 (T): CA 62.055 62.055 62.427 -0.372 RESID 820 (T): CB 69.828 69.828 68.786 1.042 RESID 820 (T): H 7.760 7.760 7.408 0.352 RESID 821 (A): N 126.098 126.098 124.974 1.124 RESID 821 (A): HA 4.284 4.284 4.268 0.016 RESID 821 (A): CA 52.726 52.726 52.706 0.020 RESID 821 (A): CB 19.304 19.304 19.949 -0.645 RESID 821 (A): H 7.957 7.957 7.431 0.526 RESID 822 (D): N 119.904 119.904 116.720 3.184 RESID 822 (D): HA 4.613 4.613 4.882 -0.269 RESID 822 (D): CA 54.335 54.335 53.759 0.576 RESID 822 (D): CB 41.032 41.032 42.668 -1.636 RESID 822 (D): H 8.352 8.352 8.305 0.047 RESID 823 (T): N 114.142 114.142 115.703 -1.561 RESID 823 (T): HA 4.278 4.278 4.659 -0.381 RESID 823 (T): CA 62.117 62.117 60.981 1.136 RESID 823 (T): CB 69.584 69.584 71.145 -1.561 RESID 823 (T): H 8.079 8.079 8.284 -0.205 RESID 824 (D): N 123.261 123.261 119.810 3.451 RESID 824 (D): HA 4.657 4.657 4.679 -0.022 RESID 824 (D): CA 54.786 54.786 55.900 -1.114 RESID 824 (D): CB 41.085 41.085 41.203 -0.118 RESID 824 (D): H 8.431 8.431 8.968 -0.537 RESID 825 (T): N 114.932 114.932 113.679 1.253 RESID 825 (T): HA 4.161 4.161 4.136 0.025 RESID 825 (T): CA 63.109 63.109 64.716 -1.607 RESID 825 (T): CB 69.455 69.455 68.372 1.083 RESID 825 (T): H 8.155 8.155 8.557 -0.402 RESID 826 (A): N 124.961 124.961 124.292 0.669 RESID 826 (A): HA 4.160 4.160 3.988 0.172 RESID 826 (A): CA 54.392 54.392 54.440 -0.048 RESID 826 (A): CB 18.610 18.610 18.171 0.440 RESID 826 (A): H 8.379 8.379 8.199 0.180 RESID 827 (D): N 117.765 117.765 117.617 0.148 RESID 827 (D): HA 4.425 4.425 4.283 0.142 RESID 827 (D): CA 56.051 56.051 57.145 -1.094 RESID 827 (D): CB 40.559 40.559 40.943 -0.384 RESID 827 (D): H 8.250 8.250 7.794 0.456 RESID 828 (Q): N 120.523 120.523 118.225 2.298 RESID 828 (Q): HA 4.091 4.091 4.088 0.003 RESID 828 (Q): CA 57.814 57.814 58.243 -0.429 RESID 828 (Q): CB 28.549 28.549 28.869 -0.320 RESID 828 (Q): H 8.076 8.076 7.775 0.301 RESID 829 (V): N 120.970 120.970 120.495 0.475 RESID 829 (V): HA 3.525 3.525 3.731 -0.206 RESID 829 (V): CA 65.194 65.194 64.626 0.568 RESID 829 (V): CB 31.541 31.541 31.890 -0.348 RESID 829 (V): H 8.051 8.051 7.333 0.718 RESID 830 (M): N 119.572 119.572 118.083 1.489 RESID 830 (M): HA 4.006 4.006 3.179 0.827 RESID 830 (M): CA 57.977 57.977 57.808 0.169 RESID 830 (M): CB 31.995 31.995 31.824 0.171 RESID 830 (M): H 8.110 8.110 8.143 -0.033 RESID 831 (A): N 121.059 121.059 122.165 -1.106 RESID 831 (A): HA 4.045 4.045 4.053 -0.008 RESID 831 (A): CA 54.501 54.501 54.678 -0.177 RESID 831 (A): CB 18.067 18.067 17.668 0.399 RESID 831 (A): H 7.836 7.836 7.421 0.415 RESID 832 (S): N 114.256 114.256 115.997 -1.741 RESID 832 (S): HA 4.141 4.141 4.107 0.034 RESID 832 (S): CA 60.845 60.845 61.520 -0.675 RESID 832 (S): CB 62.613 62.613 62.795 -0.182 RESID 832 (S): H 7.714 7.714 7.690 0.024 RESID 833 (F): N 121.847 121.847 120.088 1.759 RESID 833 (F): HA 3.823 3.823 4.185 -0.362 RESID 833 (F): CA 58.627 58.627 58.549 0.078 RESID 833 (F): CB 38.127 38.127 37.948 0.179 RESID 833 (F): H 7.740 7.740 7.600 0.140 RESID 834 (K): N 118.759 118.759 120.283 -1.524 RESID 834 (K): HA 3.589 3.589 3.481 0.108 RESID 834 (K): CA 59.384 59.384 58.341 1.043 RESID 834 (K): CB 32.143 32.143 31.773 0.370 RESID 834 (K): H 7.843 7.843 7.739 0.104 RESID 835 (I): N 118.537 118.537 119.783 -1.246 RESID 835 (I): HA 3.736 3.736 3.781 -0.045 RESID 835 (I): CA 63.714 63.714 64.446 -0.732 RESID 835 (I): CB 37.825 37.825 38.104 -0.279 RESID 835 (I): H 7.315 7.315 7.378 -0.063 RESID 836 (L): N 121.201 121.201 119.975 1.226 RESID 836 (L): HA 3.955 3.955 3.843 0.112 RESID 836 (L): CA 57.074 57.074 57.434 -0.360 RESID 836 (L): CB 42.415 42.415 41.978 0.437 RESID 836 (L): H 7.625 7.625 7.860 -0.235 RESID 837 (A): N 119.184 119.184 118.196 0.988 RESID 837 (A): HA 3.895 3.895 3.924 -0.029 RESID 837 (A): CA 53.301 53.301 53.814 -0.513 RESID 837 (A): CB 19.338 19.338 19.099 0.239 RESID 837 (A): H 8.099 8.099 7.732 0.367 RESID 838 (G): N 107.030 107.030 106.698 0.332 RESID 838 (G): CA 46.918 46.918 46.417 0.501 RESID 838 (G): H 7.676 7.676 8.080 -0.404 RESID 839 (D): N 122.291 122.291 124.597 -2.306 RESID 839 (D): HA 4.477 4.477 4.882 -0.405 RESID 839 (D): CA 54.511 54.511 53.748 0.763 RESID 839 (D): CB 40.181 40.181 41.896 -1.715 RESID 839 (D): H 8.704 8.704 8.201 0.503 RESID 840 (K): N 117.582 117.582 120.612 -3.030 RESID 840 (K): HA 4.301 4.301 4.493 -0.192 RESID 840 (K): CA 55.780 55.780 55.882 -0.102 RESID 840 (K): CB 33.710 33.710 33.510 0.200 RESID 840 (K): H 7.583 7.583 7.342 0.241 RESID 841 (N): N 116.678 116.678 117.328 -0.650 RESID 841 (N): HA 4.611 4.611 4.676 -0.065 RESID 841 (N): CA 53.466 53.466 53.771 -0.305 RESID 841 (N): CB 39.155 39.155 39.147 0.008 RESID 841 (N): H 8.693 8.693 8.873 -0.180 RESID 842 (Y): N 112.236 112.236 114.326 -2.090 RESID 842 (Y): HA 4.986 4.986 4.790 0.196 RESID 842 (Y): CA 54.918 54.918 56.313 -1.395 RESID 842 (Y): CB 40.595 40.595 40.364 0.231 RESID 842 (Y): H 6.637 6.637 7.266 -0.629 RESID 843 (I): N 115.475 115.475 121.378 -5.903 RESID 843 (I): HA 4.792 4.792 4.680 0.112 RESID 843 (I): CA 58.957 58.957 58.321 0.636 RESID 843 (I): CB 43.009 43.009 42.822 0.187 RESID 843 (I): H 8.630 8.630 9.249 -0.619 RESID 844 (T): N 117.169 117.169 118.663 -1.494 RESID 844 (T): HA 5.370 5.370 5.199 0.171 RESID 844 (T): CA 60.177 60.177 60.697 -0.520 RESID 844 (T): CB 71.088 71.088 70.580 0.508 RESID 844 (T): H 9.330 9.330 9.355 -0.025 RESID 845 (M): N 119.860 119.860 119.984 -0.124 RESID 845 (M): HA 3.824 3.824 3.986 -0.162 RESID 845 (M): CA 60.321 60.321 60.446 -0.125 RESID 845 (M): CB 33.030 33.030 32.244 0.786 RESID 845 (M): H 8.556 8.556 8.805 -0.249 RESID 846 (D): N 116.363 116.363 118.188 -1.825 RESID 846 (D): HA 4.280 4.280 4.384 -0.104 RESID 846 (D): CA 57.404 57.404 56.905 0.499 RESID 846 (D): CB 40.584 40.584 40.179 0.405 RESID 846 (D): H 8.377 8.377 8.682 -0.305 RESID 847 (E): N 120.577 120.577 118.666 1.911 RESID 847 (E): HA 3.854 3.854 4.152 -0.298 RESID 847 (E): CA 59.657 59.657 58.526 1.131 RESID 847 (E): CB 29.660 29.660 30.121 -0.461 RESID 847 (E): H 7.855 7.855 7.651 0.204 RESID 848 (L): N 118.714 118.714 119.857 -1.143 RESID 848 (L): HA 3.822 3.822 4.041 -0.219 RESID 848 (L): CA 58.725 58.725 57.758 0.966 RESID 848 (L): CB 42.457 42.457 41.959 0.498 RESID 848 (L): H 7.849 7.849 7.591 0.258 RESID 849 (R): N 113.972 113.972 115.279 -1.307 RESID 849 (R): HA 3.924 3.924 4.385 -0.461 RESID 849 (R): CA 58.595 58.595 57.560 1.035 RESID 849 (R): CB 30.100 30.100 29.605 0.495 RESID 849 (R): H 8.053 8.053 8.181 -0.128 RESID 850 (R): N 118.178 118.178 118.667 -0.489 RESID 850 (R): HA 4.193 4.193 4.370 -0.177 RESID 850 (R): CA 58.245 58.245 57.777 0.468 RESID 850 (R): CB 31.120 31.120 31.363 -0.243 RESID 850 (R): H 7.743 7.743 7.523 0.220 RESID 851 (E): N 115.518 115.518 118.163 -2.645 RESID 851 (E): HA 4.350 4.350 4.320 0.030 RESID 851 (E): CA 56.886 56.886 57.852 -0.966 RESID 851 (E): CB 31.590 31.590 30.685 0.905 RESID 851 (E): H 7.596 7.596 7.816 -0.220 RESID 852 (L): N 119.148 119.148 122.015 -2.867 RESID 852 (L): HA 4.894 4.894 5.065 -0.171 RESID 852 (L): CA 52.174 52.174 50.959 1.215 RESID 852 (L): CB 42.469 42.469 41.196 1.273 RESID 852 (L): H 7.890 7.890 7.984 -0.094 RESID 853 (P): HA 4.347 4.347 4.432 -0.085 RESID 853 (P): CA 65.119 65.119 64.159 0.960 RESID 853 (P): CB 31.631 31.631 30.778 0.853 RESID 854 (P): HA 4.270 4.270 4.487 -0.217 RESID 854 (P): CA 66.336 66.336 62.022 4.314 RESID 854 (P): CB 32.256 32.256 33.036 -0.780 RESID 855 (D): N 114.865 114.865 118.879 -4.014 RESID 855 (D): HA 4.349 4.349 4.344 0.005 RESID 855 (D): CA 56.913 56.913 56.850 0.063 RESID 855 (D): CB 39.244 39.244 39.937 -0.693 RESID 855 (D): H 8.801 8.801 8.346 0.455 RESID 856 (Q): N 121.465 121.465 119.151 2.314 RESID 856 (Q): HA 4.199 4.199 4.342 -0.143 RESID 856 (Q): CA 58.317 58.317 59.431 -1.114 RESID 856 (Q): CB 29.247 29.247 28.227 1.020 RESID 856 (Q): H 7.472 7.472 8.430 -0.958 RESID 857 (A): N 122.805 122.805 122.343 0.462 RESID 857 (A): HA 3.799 3.799 3.907 -0.108 RESID 857 (A): CA 56.303 56.303 56.084 0.219 RESID 857 (A): CB 17.944 17.944 18.285 -0.341 RESID 857 (A): H 8.882 8.882 8.182 0.700 RESID 858 (E): N 114.094 114.094 118.586 -4.492 RESID 858 (E): HA 4.024 4.024 4.020 0.004 RESID 858 (E): CA 58.682 58.682 58.619 0.063 RESID 858 (E): CB 28.639 28.639 29.057 -0.418 RESID 858 (E): H 8.155 8.155 7.900 0.255 RESID 859 (Y): N 120.665 120.665 122.017 -1.352 RESID 859 (Y): HA 4.084 4.084 4.108 -0.024 RESID 859 (Y): CA 61.006 61.006 61.037 -0.031 RESID 859 (Y): CB 38.687 38.687 38.042 0.645 RESID 859 (Y): H 7.708 7.708 8.290 -0.582 RESID 860 (C): N 115.812 115.812 117.185 -1.373 RESID 860 (C): HA 4.158 4.158 3.305 0.853 RESID 860 (C): CA 64.254 64.254 63.678 0.576 RESID 860 (C): CB 27.304 27.304 27.283 0.021 RESID 860 (C): H 8.113 8.113 7.650 0.463 RESID 861 (I): N 120.078 120.078 119.681 0.397 RESID 861 (I): HA 3.339 3.339 3.596 -0.257 RESID 861 (I): CA 65.643 65.643 65.174 0.469 RESID 861 (I): CB 38.714 38.714 37.895 0.819 RESID 861 (I): H 8.453 8.453 7.770 0.683 RESID 862 (A): N 116.691 116.691 120.635 -3.944 RESID 862 (A): HA 4.209 4.209 4.042 0.167 RESID 862 (A): CA 53.222 53.222 54.573 -1.351 RESID 862 (A): CB 19.002 19.002 19.119 -0.117 RESID 862 (A): H 7.307 7.307 8.137 -0.830 RESID 863 (R): N 117.226 117.226 116.322 0.904 RESID 863 (R): HA 4.274 4.274 4.437 -0.163 RESID 863 (R): CA 56.051 56.051 56.966 -0.915 RESID 863 (R): CB 31.389 31.389 30.886 0.503 RESID 863 (R): H 7.358 7.358 7.592 -0.234 RESID 864 (M): N 117.583 117.583 118.743 -1.160 RESID 864 (M): HA 4.561 4.561 4.505 0.056 RESID 864 (M): CA 54.927 54.927 56.187 -1.260 RESID 864 (M): CB 37.418 37.418 34.060 3.358 RESID 864 (M): H 7.153 7.153 7.594 -0.441 RESID 865 (A): N 124.643 124.643 124.913 -0.270 RESID 865 (A): HA 3.866 3.866 4.781 -0.915 RESID 865 (A): CA 49.194 49.194 49.187 0.007 RESID 865 (A): CB 18.647 18.647 18.303 0.344 RESID 865 (A): H 8.557 8.557 8.153 0.404 RESID 866 (P): HA 4.496 4.496 4.481 0.015 RESID 866 (P): CA 62.724 62.724 62.947 -0.223 RESID 866 (P): CB 31.980 31.980 30.435 1.545 RESID 867 (Y): N 122.461 122.461 126.351 -3.890 RESID 867 (Y): HA 4.728 4.728 4.554 0.174 RESID 867 (Y): CA 57.096 57.096 56.074 1.022 RESID 867 (Y): CB 39.175 39.175 37.771 1.404 RESID 867 (Y): H 8.128 8.128 8.030 0.098 RESID 868 (T): HA 4.351 4.351 4.724 -0.373 RESID 868 (T): CA 60.271 60.271 61.049 -0.778 RESID 868 (T): CB 68.737 68.737 69.150 -0.413 RESID 869 (G): CA 44.914 44.914 42.345 2.569 RESID 870 (P): HA 4.329 4.329 4.368 -0.039 RESID 870 (P): CA 64.697 64.697 64.102 0.595 RESID 870 (P): CB 31.579 31.579 32.147 -0.568 RESID 871 (D): N 116.207 116.207 115.699 0.508 RESID 871 (D): HA 4.604 4.604 4.606 -0.002 RESID 871 (D): CA 52.749 52.749 53.817 -1.068 RESID 871 (D): CB 38.929 38.929 40.579 -1.650 RESID 871 (D): H 9.267 9.267 8.500 0.767 RESID 872 (S): N 112.349 112.349 115.179 -2.830 RESID 872 (S): HA 3.497 3.497 4.580 -1.083 RESID 872 (S): CA 59.065 59.065 57.490 1.575 RESID 872 (S): CB 63.125 63.125 64.488 -1.363 RESID 872 (S): H 7.487 7.487 7.518 -0.031 RESID 873 (V): N 113.567 113.567 113.391 0.176 RESID 873 (V): HA 4.729 4.729 4.616 0.113 RESID 873 (V): CA 58.044 58.044 58.279 -0.235 RESID 873 (V): CB 32.911 32.911 32.504 0.407 RESID 873 (V): H 6.411 6.411 8.164 -1.753 RESID 874 (P): HA 4.296 4.296 4.450 -0.154 RESID 874 (P): CA 64.335 64.335 64.101 0.234 RESID 874 (P): CB 31.515 31.515 32.038 -0.523 RESID 875 (G): N 112.118 112.118 107.069 5.049 RESID 875 (G): CA 45.557 45.557 44.249 1.308 RESID 875 (G): H 8.800 8.800 8.182 0.618 RESID 876 (A): N 120.262 120.262 123.764 -3.502 RESID 876 (A): HA 4.100 4.100 5.515 -1.415 RESID 876 (A): CA 53.073 53.073 50.329 2.744 RESID 876 (A): CB 20.508 20.508 21.600 -1.092 RESID 876 (A): H 7.762 7.762 7.531 0.231 RESID 877 (L): N 125.695 125.695 121.005 4.690 RESID 877 (L): HA 4.776 4.776 5.186 -0.410 RESID 877 (L): CA 54.269 54.269 53.783 0.486 RESID 877 (L): CB 44.799 44.799 46.994 -2.195 RESID 877 (L): H 9.595 9.595 9.358 0.237 RESID 878 (D): N 119.823 119.823 121.563 -1.740 RESID 878 (D): HA 4.879 4.879 4.596 0.283 RESID 878 (D): CA 51.997 51.997 52.558 -0.561 RESID 878 (D): CB 40.781 40.781 41.630 -0.849 RESID 878 (D): H 9.031 9.031 7.831 1.200 RESID 879 (Y): N 126.556 126.556 123.926 2.630 RESID 879 (Y): HA 4.591 4.591 4.356 0.235 RESID 879 (Y): CA 59.396 59.396 60.127 -0.731 RESID 879 (Y): CB 37.321 37.321 37.821 -0.500 RESID 879 (Y): H 7.456 7.456 8.128 -0.672 RESID 880 (M): N 119.958 119.958 115.066 4.892 RESID 880 (M): HA 4.605 4.605 4.724 -0.119 RESID 880 (M): CA 56.044 56.044 57.327 -1.282 RESID 880 (M): CB 30.101 30.101 33.239 -3.138 RESID 880 (M): H 7.627 7.627 7.487 0.140 RESID 881 (S): N 114.328 114.328 115.782 -1.454 RESID 881 (S): HA 4.471 4.471 4.678 -0.207 RESID 881 (S): CA 58.917 58.917 57.181 1.736 RESID 881 (S): CB 64.447 64.447 63.608 0.839 RESID 881 (S): H 7.726 7.726 8.103 -0.377 RESID 882 (F): N 122.735 122.735 121.225 1.510 RESID 882 (F): HA 4.722 4.722 4.352 0.370 RESID 882 (F): CA 59.231 59.231 57.808 1.423 RESID 882 (F): CB 40.285 40.285 39.407 0.878 RESID 882 (F): H 7.385 7.385 7.381 0.004 RESID 883 (S): N 120.156 120.156 117.650 2.506 RESID 883 (S): HA 4.299 4.299 4.163 0.136 RESID 883 (S): CA 57.280 57.280 58.923 -1.643 RESID 883 (S): CB 64.601 64.601 63.650 0.951 RESID 883 (S): H 7.472 7.472 8.009 -0.537 RESID 884 (T): N 110.683 110.683 117.898 -7.215 RESID 884 (T): HA 3.966 3.966 3.872 0.094 RESID 884 (T): CA 63.465 63.465 62.336 1.129 RESID 884 (T): CB 68.899 68.899 68.358 0.541 RESID 884 (T): H 7.996 7.996 8.231 -0.235 RESID 885 (A): N 125.456 125.456 122.482 2.974 RESID 885 (A): HA 4.236 4.236 4.534 -0.298 RESID 885 (A): CA 52.030 52.030 51.016 1.014 RESID 885 (A): CB 19.225 19.225 21.199 -1.974 RESID 885 (A): H 7.905 7.905 7.206 0.699 RESID 886 (L): N 120.638 120.638 119.918 0.720 RESID 886 (L): HA 4.002 4.002 4.219 -0.217 RESID 886 (L): CA 55.462 55.462 54.508 0.954 RESID 886 (L): CB 42.265 42.265 42.998 -0.734 RESID 886 (L): H 8.079 8.079 8.180 -0.101 RESID 887 (Y): N 121.526 121.526 119.416 2.110 RESID 887 (Y): HA 4.356 4.356 4.470 -0.114 RESID 887 (Y): CA 58.750 58.750 56.897 1.853 RESID 887 (Y): CB 38.569 38.569 35.672 2.897 RESID 887 (Y): H 8.267 8.267 8.181 0.086 RESID 888 (G): N 112.379 112.379 109.515 2.864 RESID 888 (G): CA 45.090 45.090 44.496 0.594 RESID 888 (G): H 8.087 8.087 7.806 0.281 RESID 889 (E): N 120.255 120.255 120.580 -0.325 RESID 889 (E): HA 4.256 4.256 4.353 -0.097 RESID 889 (E): CA 56.445 56.445 57.247 -0.802 RESID 889 (E): CB 30.393 30.393 30.081 0.312 RESID 889 (E): H 7.994 7.994 8.460 -0.466 RESID 890 (S): N 116.375 116.375 117.396 -1.021 RESID 890 (S): HA 4.415 4.415 4.786 -0.371 RESID 890 (S): CA 58.204 58.204 57.909 0.295 RESID 890 (S): CB 63.913 63.913 64.481 -0.568 RESID 890 (S): H 8.329 8.329 8.224 0.105 RESID 891 (D): N 123.017 123.017 122.185 0.832 RESID 891 (D): HA 4.610 4.610 5.173 -0.563 RESID 891 (D): CA 54.371 54.371 53.610 0.761 RESID 891 (D): CB 41.013 41.013 41.871 -0.858 RESID 891 (D): H 8.394 8.394 8.733 -0.339 N HA C CA CB H RESID 743 (I): -0.088 0.301 ----- -1.403 0.156 0.707 RESID 744 (S): 1.951 -0.163 ----- 0.870 0.619 0.260 RESID 745 (Q): -0.881 -0.205 ----- -0.201 -0.332 0.042 RESID 746 (E): -1.265 -0.139 ----- 0.672 -0.183 1.066 RESID 747 (Q): 0.789 -0.601 ----- -0.546 0.798 -0.732 RESID 748 (M): 4.025 -0.265 ----- -0.986 -1.429 0.378 RESID 749 (N): -0.985 -0.024 ----- -0.330 -1.434 0.523 RESID 750 (E): 3.464 0.043 ----- 0.864 -0.410 -0.624 RESID 751 (F): -2.978 0.631 ----- -1.402 -1.666 0.017 RESID 752 (R): 0.300 0.188 ----- 1.418 1.358 0.953 RESID 753 (A): -1.425 -0.190 ----- 0.794 -0.018 0.235 RESID 754 (S): 0.684 0.244 ----- 2.954 0.805 0.567 RESID 755 (F): 3.229 -0.217 ----- 3.128 1.275 1.066 RESID 756 (N): 0.317 0.331 ----- 3.481 -1.249 0.949 RESID 757 (H): -2.302 -0.207 ----- 0.517 -0.030 0.464 RESID 758 (F): -3.710 -0.326 ----- 2.632 -1.636 0.165 RESID 759 (D): -0.573 0.077 ----- -2.685 -2.502 -0.472 RESID 760 (R): -0.689 -0.300 ----- -0.442 -0.383 -0.530 RESID 761 (D): -0.151 -0.226 ----- -1.472 -1.131 -0.249 RESID 762 (H): -1.677 -0.072 ----- -0.379 -2.517 -0.118 RESID 763 (S): 1.220 -0.021 ----- 0.003 1.156 0.016 RESID 764 (G): 6.397 ----- ----- 0.031 ----- 2.191 RESID 765 (T): -2.786 -0.350 ----- -1.363 1.218 -0.287 RESID 766 (L): 0.472 0.256 ----- -1.460 -0.530 0.417 RESID 767 (G): -0.052 ----- ----- 0.266 ----- -0.075 RESID 768 (P): ----- -0.232 ----- 0.896 -0.070 ----- RESID 769 (E): -1.819 -0.134 ----- 1.142 -0.367 -0.400 RESID 770 (E): 3.151 0.061 ----- 0.081 1.448 -0.591 RESID 771 (F): -4.361 0.100 ----- -2.044 -0.638 0.194 RESID 772 (K): 1.449 -0.267 ----- 2.345 1.223 0.565 RESID 773 (A): -1.834 -0.092 ----- 1.405 -1.367 -0.166 RESID 774 (C): 2.104 -0.592 ----- -0.877 -1.311 -0.023 RESID 775 (L): 0.554 0.203 ----- 1.726 -0.228 0.894 RESID 776 (I): 2.568 1.578 ----- 1.189 0.816 1.724 RESID 777 (S): 5.052 0.152 ----- 1.647 -0.127 0.561 RESID 778 (L): 4.503 0.127 ----- 1.120 0.077 0.598 RESID 779 (G): -0.580 ----- ----- 0.345 ----- 0.680 RESID 780 (Y): 2.964 -0.469 ----- 4.171 -0.227 0.713 RESID 781 (D): 6.586 0.006 ----- -0.860 -0.747 -0.242 RESID 782 (I): 9.358 -0.132 ----- -0.054 -2.417 0.382 RESID 783 (G): 6.017 ----- ----- 0.054 ----- -0.005 RESID 784 (N): -1.847 0.249 ----- -0.752 -0.815 -0.199 RESID 785 (D): -0.865 -0.259 ----- 1.418 -4.082 0.075 RESID 786 (P): ----- -0.046 ----- 1.335 -0.272 ----- RESID 787 (Q): -0.008 -0.009 ----- 0.651 -0.996 -0.676 RESID 788 (G): 5.358 ----- ----- 0.572 ----- 0.789 RESID 789 (E): -0.093 -0.125 ----- -0.008 0.103 -0.076 RESID 790 (A): 0.416 0.068 ----- -0.252 -0.608 0.410 RESID 791 (E): 3.593 0.578 ----- -0.314 -0.350 0.498 RESID 792 (F): -1.327 -0.200 ----- 0.796 0.087 -0.099 RESID 793 (A): -1.913 0.549 ----- 0.492 -0.197 0.314 RESID 794 (R): 1.728 -0.086 ----- 0.335 0.066 0.349 RESID 795 (I): 0.434 -0.411 ----- 0.915 -0.073 0.176 RESID 796 (M): 0.056 0.195 ----- -1.584 -1.554 0.319 RESID 797 (S): 1.327 -0.155 ----- 1.156 -0.542 0.203 RESID 798 (I): 4.168 -0.309 ----- 0.657 0.032 -0.378 RESID 799 (V): -1.843 0.168 ----- 1.557 1.063 -0.203 RESID 800 (D): -0.306 0.117 ----- 1.801 -0.513 0.550 RESID 801 (P): ----- -0.103 ----- 1.076 -0.385 ----- RESID 802 (N): -1.390 0.047 ----- 0.210 -1.550 1.216 RESID 803 (R): 1.718 -0.410 ----- -0.115 -0.788 0.032 RESID 804 (L): 6.944 -0.555 ----- 2.054 1.308 2.390 RESID 805 (G): 3.254 ----- ----- -0.803 ----- 2.447 RESID 806 (V): -5.126 0.187 ----- -0.805 2.059 -0.434 RESID 807 (V): -0.463 -0.314 ----- 0.361 0.570 0.084 RESID 808 (T): -0.966 -0.097 ----- 1.905 -0.634 0.227 RESID 809 (F): 3.400 -0.853 ----- 0.339 0.656 1.207 RESID 810 (Q): -0.057 -0.603 ----- 0.679 -0.302 0.711 RESID 811 (A): -0.830 -0.065 ----- 1.114 0.469 -0.004 RESID 812 (F): 1.024 -0.407 ----- -0.350 0.901 0.060 RESID 813 (I): -0.484 -0.844 ----- 0.581 -0.180 0.517 RESID 814 (D): 3.013 -0.166 ----- -0.052 -0.521 0.362 RESID 815 (F): 0.258 -0.353 ----- 0.343 0.055 0.036 RESID 816 (M): -3.458 -0.283 ----- -1.446 -1.274 0.209 RESID 817 (S): 0.564 -0.154 ----- 0.233 -0.184 -0.186 RESID 818 (R): 2.037 0.024 ----- 0.997 0.917 -0.658 RESID 819 (E): 1.930 0.001 ----- -1.805 1.420 0.127 RESID 820 (T): 2.399 0.507 ----- -0.372 1.042 0.352 RESID 821 (A): 1.124 0.016 ----- 0.020 -0.645 0.526 RESID 822 (D): 3.184 -0.269 ----- 0.576 -1.636 0.047 RESID 823 (T): -1.561 -0.381 ----- 1.136 -1.561 -0.205 RESID 824 (D): 3.451 -0.022 ----- -1.114 -0.118 -0.537 RESID 825 (T): 1.253 0.025 ----- -1.607 1.083 -0.402 RESID 826 (A): 0.669 0.172 ----- -0.048 0.440 0.180 RESID 827 (D): 0.148 0.142 ----- -1.094 -0.384 0.456 RESID 828 (Q): 2.298 0.003 ----- -0.429 -0.320 0.301 RESID 829 (V): 0.475 -0.206 ----- 0.568 -0.348 0.718 RESID 830 (M): 1.489 0.827 ----- 0.169 0.171 -0.033 RESID 831 (A): -1.106 -0.008 ----- -0.177 0.399 0.415 RESID 832 (S): -1.741 0.034 ----- -0.675 -0.182 0.024 RESID 833 (F): 1.759 -0.362 ----- 0.078 0.179 0.140 RESID 834 (K): -1.524 0.108 ----- 1.043 0.370 0.104 RESID 835 (I): -1.246 -0.045 ----- -0.732 -0.279 -0.063 RESID 836 (L): 1.226 0.112 ----- -0.360 0.437 -0.235 RESID 837 (A): 0.988 -0.029 ----- -0.513 0.239 0.367 RESID 838 (G): 0.332 ----- ----- 0.501 ----- -0.404 RESID 839 (D): -2.306 -0.405 ----- 0.763 -1.715 0.503 RESID 840 (K): -3.030 -0.192 ----- -0.102 0.200 0.241 RESID 841 (N): -0.650 -0.065 ----- -0.305 0.008 -0.180 RESID 842 (Y): -2.090 0.196 ----- -1.395 0.231 -0.629 RESID 843 (I): -5.903 0.112 ----- 0.636 0.187 -0.619 RESID 844 (T): -1.494 0.171 ----- -0.520 0.508 -0.025 RESID 845 (M): -0.124 -0.162 ----- -0.125 0.786 -0.249 RESID 846 (D): -1.825 -0.104 ----- 0.499 0.405 -0.305 RESID 847 (E): 1.911 -0.298 ----- 1.131 -0.461 0.204 RESID 848 (L): -1.143 -0.219 ----- 0.966 0.498 0.258 RESID 849 (R): -1.307 -0.461 ----- 1.035 0.495 -0.128 RESID 850 (R): -0.489 -0.177 ----- 0.468 -0.243 0.220 RESID 851 (E): -2.645 0.030 ----- -0.966 0.905 -0.220 RESID 852 (L): -2.867 -0.171 ----- 1.215 1.273 -0.094 RESID 853 (P): ----- -0.085 ----- 0.960 0.853 ----- RESID 854 (P): ----- -0.217 ----- 4.314 -0.780 ----- RESID 855 (D): -4.014 0.005 ----- 0.063 -0.693 0.455 RESID 856 (Q): 2.314 -0.143 ----- -1.114 1.020 -0.958 RESID 857 (A): 0.462 -0.108 ----- 0.219 -0.341 0.700 RESID 858 (E): -4.492 0.004 ----- 0.063 -0.418 0.255 RESID 859 (Y): -1.352 -0.024 ----- -0.031 0.645 -0.582 RESID 860 (C): -1.373 0.853 ----- 0.576 0.021 0.463 RESID 861 (I): 0.397 -0.257 ----- 0.469 0.819 0.683 RESID 862 (A): -3.944 0.167 ----- -1.351 -0.117 -0.830 RESID 863 (R): 0.904 -0.163 ----- -0.915 0.503 -0.234 RESID 864 (M): -1.160 0.056 ----- -1.260 3.358 -0.441 RESID 865 (A): -0.270 -0.915 ----- 0.007 0.344 0.404 RESID 866 (P): ----- 0.015 ----- -0.223 1.545 ----- RESID 867 (Y): -3.890 0.174 ----- 1.022 1.404 0.098 RESID 868 (T): ----- -0.373 ----- -0.778 -0.413 ----- RESID 869 (G): ----- ----- ----- 2.569 ----- ----- RESID 870 (P): ----- -0.039 ----- 0.595 -0.568 ----- RESID 871 (D): 0.508 -0.002 ----- -1.068 -1.650 0.767 RESID 872 (S): -2.830 -1.083 ----- 1.575 -1.363 -0.031 RESID 873 (V): 0.176 0.113 ----- -0.235 0.407 -1.753 RESID 874 (P): ----- -0.154 ----- 0.234 -0.523 ----- RESID 875 (G): 5.049 ----- ----- 1.308 ----- 0.618 RESID 876 (A): -3.502 -1.415 ----- 2.744 -1.092 0.231 RESID 877 (L): 4.690 -0.410 ----- 0.486 -2.195 0.237 RESID 878 (D): -1.740 0.283 ----- -0.561 -0.849 1.200 RESID 879 (Y): 2.630 0.235 ----- -0.731 -0.500 -0.672 RESID 880 (M): 4.892 -0.119 ----- -1.282 -3.138 0.140 RESID 881 (S): -1.454 -0.207 ----- 1.736 0.839 -0.377 RESID 882 (F): 1.510 0.370 ----- 1.423 0.878 0.004 RESID 883 (S): 2.506 0.136 ----- -1.643 0.951 -0.537 RESID 884 (T): -7.215 0.094 ----- 1.129 0.541 -0.235 RESID 885 (A): 2.974 -0.298 ----- 1.014 -1.974 0.699 RESID 886 (L): 0.720 -0.217 ----- 0.954 -0.734 -0.101 RESID 887 (Y): 2.110 -0.114 ----- 1.853 2.897 0.086 RESID 888 (G): 2.864 ----- ----- 0.594 ----- 0.281 RESID 889 (E): -0.325 -0.097 ----- -0.802 0.312 -0.466 RESID 890 (S): -1.021 -0.371 ----- 0.295 -0.568 0.105 RESID 891 (D): 0.832 -0.563 ----- 0.761 -0.858 -0.339 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 139 Average Difference: -0.330 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 160 Average Difference: 0.058 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 150 Average Difference: -0.295 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 140 Average Difference: 0.125 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 139 Average Difference: -0.164 +/- 0.595 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.348 0.177 RESID 742 (S): CA 58.148 58.148 59.213 -1.065 RESID 742 (S): CB 63.791 63.791 63.664 0.127 RESID 743 (I): N 122.172 122.172 121.700 0.472 RESID 743 (I): HA 4.362 4.362 3.952 0.410 RESID 743 (I): CA 60.421 60.421 61.719 -1.298 RESID 743 (I): CB 39.166 39.166 38.949 0.217 RESID 743 (I): H 8.132 8.132 7.534 0.598 RESID 744 (S): N 123.144 123.144 121.629 1.515 RESID 744 (S): HA 4.449 4.449 4.698 -0.249 RESID 744 (S): CA 57.463 57.463 57.330 0.133 RESID 744 (S): CB 65.219 65.219 65.708 -0.489 RESID 744 (S): H 8.848 8.848 8.368 0.480 RESID 745 (Q): N 121.619 121.619 121.390 0.229 RESID 745 (Q): HA 3.952 3.952 4.165 -0.213 RESID 745 (Q): CA 58.768 58.768 58.947 -0.179 RESID 745 (Q): CB 28.512 28.512 28.633 -0.121 RESID 745 (Q): H 9.042 9.042 9.118 -0.076 RESID 746 (E): N 118.648 118.648 118.813 -0.165 RESID 746 (E): HA 4.004 4.004 4.214 -0.210 RESID 746 (E): CA 60.223 60.223 58.449 1.774 RESID 746 (E): CB 28.854 28.854 29.420 -0.566 RESID 746 (E): H 8.721 8.721 8.386 0.335 RESID 747 (Q): N 120.463 120.463 120.543 -0.080 RESID 747 (Q): HA 3.766 3.766 4.127 -0.361 RESID 747 (Q): CA 58.306 58.306 58.808 -0.502 RESID 747 (Q): CB 28.948 28.948 28.607 0.341 RESID 747 (Q): H 7.838 7.838 8.328 -0.490 RESID 748 (M): N 119.252 119.252 115.096 4.156 RESID 748 (M): HA 4.200 4.200 4.488 -0.288 RESID 748 (M): CA 58.096 58.096 59.122 -1.026 RESID 748 (M): CB 30.900 30.900 32.409 -1.509 RESID 748 (M): H 8.473 8.473 8.082 0.391 RESID 749 (N): N 117.740 117.740 118.510 -0.770 RESID 749 (N): HA 4.474 4.474 4.504 -0.030 RESID 749 (N): CA 55.795 55.795 55.974 -0.179 RESID 749 (N): CB 37.413 37.413 38.858 -1.445 RESID 749 (N): H 8.334 8.334 7.661 0.673 RESID 750 (E): N 122.848 122.848 119.999 2.849 RESID 750 (E): HA 4.204 4.204 4.175 0.029 RESID 750 (E): CA 59.341 59.341 58.625 0.716 RESID 750 (E): CB 29.184 29.184 29.297 -0.113 RESID 750 (E): H 7.838 7.838 8.363 -0.525 RESID 751 (F): N 120.177 120.177 122.542 -2.365 RESID 751 (F): HA 5.021 5.021 4.437 0.584 RESID 751 (F): CA 58.353 58.353 59.534 -1.181 RESID 751 (F): CB 37.797 37.797 39.628 -1.831 RESID 751 (F): H 8.785 8.785 8.616 0.169 RESID 752 (R): N 120.528 120.528 120.187 0.341 RESID 752 (R): HA 4.160 4.160 3.930 0.230 RESID 752 (R): CA 59.704 59.704 58.307 1.397 RESID 752 (R): CB 29.968 29.968 28.605 1.363 RESID 752 (R): H 9.016 9.016 8.011 1.005 RESID 753 (A): N 121.112 121.112 122.510 -1.398 RESID 753 (A): HA 4.245 4.245 4.447 -0.202 RESID 753 (A): CA 55.331 55.331 54.510 0.821 RESID 753 (A): CB 17.823 17.823 17.831 -0.007 RESID 753 (A): H 8.100 8.100 7.901 0.199 RESID 754 (S): N 115.589 115.589 115.057 0.532 RESID 754 (S): HA 4.452 4.452 4.301 0.151 RESID 754 (S): CA 62.675 62.675 59.750 2.925 RESID 754 (S): CB 63.359 63.359 62.719 0.640 RESID 754 (S): H 8.391 8.391 7.884 0.507 RESID 755 (F): N 121.886 121.886 118.500 3.386 RESID 755 (F): HA 3.642 3.642 3.970 -0.328 RESID 755 (F): CA 61.964 61.964 58.708 3.256 RESID 755 (F): CB 39.822 39.822 38.503 1.319 RESID 755 (F): H 8.675 8.675 7.663 1.012 RESID 756 (N): N 113.618 113.618 113.039 0.579 RESID 756 (N): HA 4.427 4.427 4.450 -0.023 RESID 756 (N): CA 55.611 55.611 52.282 3.329 RESID 756 (N): CB 37.838 37.838 39.196 -1.358 RESID 756 (N): H 8.593 8.593 7.751 0.842 RESID 757 (H): N 119.679 119.679 120.697 -1.018 RESID 757 (H): HA 4.079 4.079 4.307 -0.228 RESID 757 (H): CA 59.344 59.344 58.418 0.926 RESID 757 (H): CB 29.889 29.889 30.386 -0.497 RESID 757 (H): H 8.139 8.139 7.746 0.393 RESID 758 (F): N 113.051 113.051 116.109 -3.058 RESID 758 (F): HA 4.061 4.061 4.440 -0.379 RESID 758 (F): CA 60.697 60.697 58.290 2.407 RESID 758 (F): CB 38.735 38.735 40.370 -1.635 RESID 758 (F): H 7.585 7.585 7.507 0.078 RESID 759 (D): N 120.916 120.916 121.111 -0.195 RESID 759 (D): HA 4.509 4.509 4.399 0.110 RESID 759 (D): CA 52.171 52.171 54.713 -2.542 RESID 759 (D): CB 38.009 38.009 40.392 -2.382 RESID 759 (D): H 7.423 7.423 7.965 -0.542 RESID 760 (R): N 124.819 124.819 126.358 -1.539 RESID 760 (R): HA 3.768 3.768 3.930 -0.162 RESID 760 (R): CA 58.275 58.275 58.670 -0.395 RESID 760 (R): CB 30.249 30.249 30.564 -0.315 RESID 760 (R): H 7.781 7.781 8.282 -0.501 RESID 761 (D): N 113.673 113.673 113.396 0.277 RESID 761 (D): HA 4.483 4.483 4.706 -0.223 RESID 761 (D): CA 51.977 51.977 53.347 -1.370 RESID 761 (D): CB 39.522 39.522 40.927 -1.405 RESID 761 (D): H 7.821 7.821 7.960 -0.139 RESID 762 (H): N 114.966 114.966 116.012 -1.046 RESID 762 (H): HA 4.161 4.161 4.286 -0.125 RESID 762 (H): CA 56.618 56.618 57.185 -0.567 RESID 762 (H): CB 26.380 26.380 27.703 -1.323 RESID 762 (H): H 7.744 7.744 7.584 0.160 RESID 763 (S): N 115.077 115.077 114.441 0.636 RESID 763 (S): HA 4.336 4.336 4.385 -0.049 RESID 763 (S): CA 59.860 59.860 60.145 -0.284 RESID 763 (S): CB 65.192 65.192 63.964 1.228 RESID 763 (S): H 8.726 8.726 8.720 0.006 RESID 764 (G): N 116.915 116.915 110.650 6.265 RESID 764 (G): CA 45.449 45.449 45.558 -0.109 RESID 764 (G): H 11.017 11.017 8.912 2.105 RESID 765 (T): N 107.334 107.334 110.190 -2.856 RESID 765 (T): HA 4.829 4.829 5.216 -0.387 RESID 765 (T): CA 58.759 58.759 60.190 -1.431 RESID 765 (T): CB 73.383 73.383 72.220 1.163 RESID 765 (T): H 7.693 7.693 8.100 -0.407 RESID 766 (L): N 124.664 124.664 124.433 0.231 RESID 766 (L): HA 4.900 4.900 4.645 0.255 RESID 766 (L): CA 52.339 52.339 53.711 -1.372 RESID 766 (L): CB 42.339 42.339 43.007 -0.668 RESID 766 (L): H 9.209 9.209 8.689 0.520 RESID 767 (G): N 112.024 112.024 111.939 0.085 RESID 767 (G): CA 44.123 44.123 43.782 0.341 RESID 767 (G): H 8.910 8.910 8.855 0.055 RESID 768 (P): HA 4.318 4.318 4.533 -0.215 RESID 768 (P): CA 67.127 67.127 66.240 0.887 RESID 768 (P): CB 32.029 32.029 32.090 -0.061 RESID 769 (E): N 115.246 115.246 117.028 -1.782 RESID 769 (E): HA 3.971 3.971 4.119 -0.148 RESID 769 (E): CA 59.621 59.621 58.520 1.101 RESID 769 (E): CB 28.628 28.628 29.039 -0.411 RESID 769 (E): H 8.622 8.622 9.020 -0.398 RESID 770 (E): N 121.127 121.127 118.127 3.000 RESID 770 (E): HA 4.272 4.272 4.184 0.088 RESID 770 (E): CA 58.497 58.497 58.476 0.021 RESID 770 (E): CB 31.372 31.372 29.892 1.480 RESID 770 (E): H 7.493 7.493 8.086 -0.593 RESID 771 (F): N 117.688 117.688 122.039 -4.351 RESID 771 (F): HA 4.355 4.355 4.255 0.100 RESID 771 (F): CA 58.625 58.625 60.595 -1.970 RESID 771 (F): CB 38.810 38.810 39.451 -0.641 RESID 771 (F): H 9.110 9.110 8.935 0.175 RESID 772 (K): N 119.789 119.789 118.452 1.337 RESID 772 (K): HA 3.313 3.313 3.613 -0.300 RESID 772 (K): CA 60.672 60.672 58.227 2.445 RESID 772 (K): CB 31.979 31.979 30.803 1.175 RESID 772 (K): H 8.594 8.594 8.100 0.494 RESID 773 (A): N 118.461 118.461 120.700 -2.239 RESID 773 (A): HA 3.881 3.881 3.997 -0.116 RESID 773 (A): CA 55.013 55.013 53.770 1.243 RESID 773 (A): CB 17.629 17.629 18.917 -1.288 RESID 773 (A): H 7.231 7.231 7.513 -0.282 RESID 774 (C): N 120.913 120.913 119.360 1.553 RESID 774 (C): HA 2.435 2.435 2.846 -0.411 RESID 774 (C): CA 61.174 61.174 61.379 -0.205 RESID 774 (C): CB 26.215 26.215 26.264 -0.049 RESID 774 (C): H 7.498 7.498 7.545 -0.047 RESID 775 (L): N 119.201 119.201 119.088 0.113 RESID 775 (L): HA 3.766 3.766 3.550 0.216 RESID 775 (L): CA 57.932 57.932 56.541 1.391 RESID 775 (L): CB 40.950 40.950 41.234 -0.284 RESID 775 (L): H 8.372 8.372 7.569 0.803 RESID 776 (I): N 121.051 121.051 118.592 2.459 RESID 776 (I): HA 4.090 4.090 2.518 1.572 RESID 776 (I): CA 65.244 65.244 64.191 1.053 RESID 776 (I): CB 37.991 37.991 37.243 0.748 RESID 776 (I): H 8.358 8.358 6.634 1.724 RESID 777 (S): N 119.109 119.109 113.645 5.464 RESID 777 (S): HA 4.291 4.291 4.163 0.128 RESID 777 (S): CA 61.725 61.725 59.807 1.918 RESID 777 (S): CB 62.995 62.995 63.143 -0.148 RESID 777 (S): H 7.822 7.822 7.234 0.589 RESID 778 (L): N 121.208 121.208 117.472 3.736 RESID 778 (L): HA 4.506 4.506 4.394 0.112 RESID 778 (L): CA 54.999 54.999 53.821 1.178 RESID 778 (L): CB 42.670 42.670 42.502 0.168 RESID 778 (L): H 7.671 7.671 7.080 0.591 RESID 779 (G): N 106.232 106.232 106.877 -0.645 RESID 779 (G): CA 45.287 45.287 45.066 0.221 RESID 779 (G): H 7.897 7.897 7.266 0.631 RESID 780 (Y): N 120.772 120.772 117.943 2.829 RESID 780 (Y): HA 4.142 4.142 4.595 -0.453 RESID 780 (Y): CA 59.231 59.231 55.165 4.066 RESID 780 (Y): CB 38.341 38.341 38.422 -0.081 RESID 780 (Y): H 8.072 8.072 7.446 0.626 RESID 781 (D): N 124.304 124.304 117.960 6.344 RESID 781 (D): HA 4.665 4.665 4.685 -0.020 RESID 781 (D): CA 53.148 53.148 53.809 -0.662 RESID 781 (D): CB 39.804 39.804 40.426 -0.622 RESID 781 (D): H 8.862 8.862 9.119 -0.257 RESID 782 (I): N 122.271 122.271 112.856 9.415 RESID 782 (I): HA 4.341 4.341 4.290 0.051 RESID 782 (I): CA 58.992 58.992 59.767 -0.776 RESID 782 (I): CB 37.907 37.907 40.364 -2.457 RESID 782 (I): H 7.344 7.344 6.916 0.428 RESID 783 (G): N 112.322 112.322 108.353 3.969 RESID 783 (G): CA 44.523 44.523 44.457 0.066 RESID 783 (G): H 8.122 8.122 8.356 -0.234 RESID 784 (N): N 118.727 118.727 115.575 3.152 RESID 784 (N): HA 4.882 4.882 4.383 0.499 RESID 784 (N): CA 52.098 52.098 54.655 -2.557 RESID 784 (N): CB 37.424 37.424 38.225 -0.801 RESID 784 (N): H 8.452 8.452 8.529 -0.077 RESID 785 (D): N 119.826 119.826 118.156 1.670 RESID 785 (D): HA 4.778 4.778 4.877 -0.099 RESID 785 (D): CA 52.164 52.164 51.899 0.265 RESID 785 (D): CB 39.657 39.657 42.154 -2.497 RESID 785 (D): H 8.145 8.145 7.815 0.330 RESID 786 (P): HA 4.271 4.271 4.423 -0.152 RESID 786 (P): CA 66.265 66.265 64.357 1.908 RESID 786 (P): CB 32.011 32.011 32.331 -0.320 RESID 787 (Q): N 118.097 118.097 118.308 -0.211 RESID 787 (Q): HA 4.141 4.141 4.112 0.029 RESID 787 (Q): CA 59.115 59.115 57.991 1.124 RESID 787 (Q): CB 27.732 27.732 28.851 -1.119 RESID 787 (Q): H 8.409 8.409 8.548 -0.139 RESID 788 (G): N 113.421 113.421 107.833 5.588 RESID 788 (G): CA 47.317 47.317 46.868 0.449 RESID 788 (G): H 8.644 8.644 9.098 -0.454 RESID 789 (E): N 121.223 121.223 121.249 -0.026 RESID 789 (E): HA 4.148 4.148 4.308 -0.160 RESID 789 (E): CA 59.344 59.344 59.218 0.126 RESID 789 (E): CB 29.435 29.435 29.369 0.066 RESID 789 (E): H 8.514 8.514 8.031 0.483 RESID 790 (A): N 122.879 122.879 122.564 0.315 RESID 790 (A): HA 4.247 4.247 4.225 0.022 RESID 790 (A): CA 54.907 54.907 55.100 -0.193 RESID 790 (A): CB 17.780 17.780 18.494 -0.714 RESID 790 (A): H 8.024 8.024 7.785 0.239 RESID 791 (E): N 122.622 122.622 119.351 3.271 RESID 791 (E): HA 4.687 4.687 4.090 0.597 RESID 791 (E): CA 58.134 58.134 58.790 -0.656 RESID 791 (E): CB 29.061 29.061 29.500 -0.438 RESID 791 (E): H 8.280 8.280 7.874 0.406 RESID 792 (F): N 119.949 119.949 120.894 -0.945 RESID 792 (F): HA 4.038 4.038 4.239 -0.201 RESID 792 (F): CA 61.812 61.812 61.134 0.678 RESID 792 (F): CB 38.598 38.598 38.531 0.067 RESID 792 (F): H 8.722 8.722 8.829 -0.107 RESID 793 (A): N 119.652 119.652 121.794 -2.142 RESID 793 (A): HA 3.854 3.854 3.304 0.550 RESID 793 (A): CA 54.902 54.902 54.533 0.369 RESID 793 (A): CB 17.628 17.628 17.847 -0.219 RESID 793 (A): H 8.163 8.163 7.669 0.494 RESID 794 (R): N 121.092 121.092 119.437 1.655 RESID 794 (R): HA 3.910 3.910 4.022 -0.112 RESID 794 (R): CA 59.471 59.471 58.843 0.629 RESID 794 (R): CB 30.092 30.092 30.005 0.087 RESID 794 (R): H 8.034 8.034 7.667 0.367 RESID 795 (I): N 121.394 121.394 121.118 0.276 RESID 795 (I): HA 3.388 3.388 3.746 -0.358 RESID 795 (I): CA 65.848 65.848 65.116 0.732 RESID 795 (I): CB 38.209 38.209 38.120 0.089 RESID 795 (I): H 8.049 8.049 7.978 0.071 RESID 796 (M): N 119.012 119.012 118.237 0.775 RESID 796 (M): HA 4.155 4.155 3.927 0.228 RESID 796 (M): CA 56.470 56.470 58.032 -1.562 RESID 796 (M): CB 29.892 29.892 31.537 -1.645 RESID 796 (M): H 8.589 8.589 8.241 0.348 RESID 797 (S): N 114.132 114.132 112.773 1.359 RESID 797 (S): HA 4.097 4.097 4.280 -0.183 RESID 797 (S): CA 61.231 61.231 59.927 1.304 RESID 797 (S): CB 62.895 62.895 63.424 -0.529 RESID 797 (S): H 7.732 7.732 7.487 0.245 RESID 798 (I): N 120.873 120.873 116.620 4.253 RESID 798 (I): HA 3.818 3.818 4.129 -0.311 RESID 798 (I): CA 63.875 63.875 63.116 0.759 RESID 798 (I): CB 38.863 38.863 38.874 -0.011 RESID 798 (I): H 7.352 7.352 7.658 -0.306 RESID 799 (V): N 110.552 110.552 112.574 -2.022 RESID 799 (V): HA 4.243 4.243 4.084 0.159 RESID 799 (V): CA 62.616 62.616 61.062 1.554 RESID 799 (V): CB 32.416 32.416 31.389 1.027 RESID 799 (V): H 7.648 7.648 7.887 -0.239 RESID 800 (D): N 119.435 119.435 120.556 -1.121 RESID 800 (D): HA 5.225 5.225 5.097 0.128 RESID 800 (D): CA 51.715 51.715 49.914 1.801 RESID 800 (D): CB 41.086 41.086 41.577 -0.491 RESID 800 (D): H 8.074 8.074 7.468 0.606 RESID 801 (P): HA 4.331 4.331 4.363 -0.032 RESID 801 (P): CA 64.819 64.819 63.944 0.875 RESID 801 (P): CB 31.689 31.689 32.011 -0.322 RESID 802 (N): N 115.164 115.164 116.672 -1.508 RESID 802 (N): HA 4.760 4.760 4.721 0.039 RESID 802 (N): CA 52.998 52.998 52.824 0.174 RESID 802 (N): CB 37.952 37.952 39.520 -1.568 RESID 802 (N): H 8.949 8.949 7.638 1.311 RESID 803 (R): N 117.446 117.446 116.517 0.929 RESID 803 (R): HA 3.830 3.830 4.160 -0.330 RESID 803 (R): CA 56.888 56.888 57.055 -0.167 RESID 803 (R): CB 26.354 26.354 27.502 -1.148 RESID 803 (R): H 7.958 7.958 7.906 0.052 RESID 804 (L): N 123.307 123.307 116.604 6.703 RESID 804 (L): HA 4.156 4.156 4.720 -0.564 RESID 804 (L): CA 56.373 56.373 54.503 1.870 RESID 804 (L): CB 42.930 42.930 42.061 0.869 RESID 804 (L): H 10.591 10.591 8.195 2.396 RESID 805 (G): N 110.516 110.516 107.815 2.701 RESID 805 (G): CA 44.944 44.944 45.783 -0.839 RESID 805 (G): H 11.001 11.001 8.830 2.171 RESID 806 (V): N 109.840 109.840 114.962 -5.122 RESID 806 (V): HA 4.571 4.571 4.320 0.251 RESID 806 (V): CA 58.566 58.566 60.203 -1.637 RESID 806 (V): CB 36.853 36.853 34.913 1.940 RESID 806 (V): H 6.831 6.831 7.093 -0.262 RESID 807 (V): N 122.184 122.184 123.194 -1.010 RESID 807 (V): HA 4.167 4.167 4.381 -0.214 RESID 807 (V): CA 61.644 61.644 60.754 0.890 RESID 807 (V): CB 32.383 32.383 30.961 1.422 RESID 807 (V): H 9.007 9.007 8.877 0.130 RESID 808 (T): N 117.391 117.391 117.749 -0.358 RESID 808 (T): HA 4.593 4.593 4.592 0.001 RESID 808 (T): CA 60.615 60.615 59.120 1.495 RESID 808 (T): CB 70.695 70.695 71.527 -0.832 RESID 808 (T): H 7.925 7.925 7.537 0.388 RESID 809 (F): N 122.236 122.236 118.851 3.385 RESID 809 (F): HA 3.640 3.640 4.501 -0.861 RESID 809 (F): CA 61.749 61.749 61.534 0.215 RESID 809 (F): CB 38.177 38.177 37.527 0.650 RESID 809 (F): H 9.349 9.349 8.242 1.107 RESID 810 (Q): N 116.788 116.788 117.411 -0.623 RESID 810 (Q): HA 3.598 3.598 4.213 -0.615 RESID 810 (Q): CA 58.582 58.582 57.847 0.735 RESID 810 (Q): CB 28.199 28.199 28.502 -0.303 RESID 810 (Q): H 8.572 8.572 7.898 0.674 RESID 811 (A): N 121.208 121.208 121.926 -0.718 RESID 811 (A): HA 4.119 4.119 4.210 -0.091 RESID 811 (A): CA 54.911 54.911 53.773 1.138 RESID 811 (A): CB 19.265 19.265 18.931 0.334 RESID 811 (A): H 7.667 7.667 7.680 -0.013 RESID 812 (F): N 119.805 119.805 118.949 0.856 RESID 812 (F): HA 3.980 3.980 4.382 -0.402 RESID 812 (F): CA 61.740 61.740 62.090 -0.349 RESID 812 (F): CB 39.670 39.670 38.734 0.936 RESID 812 (F): H 8.400 8.400 8.386 0.014 RESID 813 (I): N 118.098 118.098 118.781 -0.683 RESID 813 (I): HA 3.146 3.146 4.003 -0.857 RESID 813 (I): CA 63.299 63.299 62.669 0.630 RESID 813 (I): CB 36.202 36.202 36.401 -0.199 RESID 813 (I): H 8.364 8.364 7.845 0.519 RESID 814 (D): N 123.528 123.528 120.258 3.270 RESID 814 (D): HA 4.196 4.196 4.396 -0.200 RESID 814 (D): CA 57.680 57.680 57.536 0.144 RESID 814 (D): CB 40.236 40.236 40.678 -0.443 RESID 814 (D): H 8.221 8.221 7.927 0.294 RESID 815 (F): N 120.584 120.584 120.281 0.303 RESID 815 (F): HA 4.129 4.129 4.434 -0.305 RESID 815 (F): CA 61.084 61.084 60.574 0.510 RESID 815 (F): CB 39.698 39.698 39.683 0.015 RESID 815 (F): H 7.887 7.887 7.770 0.117 RESID 816 (M): N 116.960 116.960 118.214 -1.254 RESID 816 (M): HA 3.782 3.782 4.116 -0.334 RESID 816 (M): CA 55.662 55.662 56.904 -1.242 RESID 816 (M): CB 30.033 30.033 31.691 -1.658 RESID 816 (M): H 8.372 8.372 8.096 0.276 RESID 817 (S): N 114.277 114.277 112.082 2.195 RESID 817 (S): HA 4.194 4.194 4.408 -0.214 RESID 817 (S): CA 60.521 60.521 59.758 0.763 RESID 817 (S): CB 63.185 63.185 63.452 -0.267 RESID 817 (S): H 8.074 8.074 8.332 -0.258 RESID 818 (R): N 121.493 121.493 122.158 -0.665 RESID 818 (R): HA 4.124 4.124 4.097 0.027 RESID 818 (R): CA 57.684 57.684 57.314 0.370 RESID 818 (R): CB 30.315 30.315 29.485 0.830 RESID 818 (R): H 7.288 7.288 7.766 -0.478 RESID 819 (E): N 119.737 119.737 117.682 2.055 RESID 819 (E): HA 4.101 4.101 4.103 -0.002 RESID 819 (E): CA 57.066 57.066 58.558 -1.492 RESID 819 (E): CB 30.491 30.491 29.230 1.261 RESID 819 (E): H 8.045 8.045 7.570 0.475 RESID 820 (T): N 112.128 112.128 109.367 2.761 RESID 820 (T): HA 4.280 4.280 3.641 0.639 RESID 820 (T): CA 62.055 62.055 62.555 -0.500 RESID 820 (T): CB 69.828 69.828 68.669 1.159 RESID 820 (T): H 7.760 7.760 7.302 0.458 RESID 821 (A): N 126.098 126.098 123.907 2.191 RESID 821 (A): HA 4.284 4.284 4.413 -0.129 RESID 821 (A): CA 52.726 52.726 50.621 2.105 RESID 821 (A): CB 19.304 19.304 20.574 -1.270 RESID 821 (A): H 7.957 7.957 7.140 0.817 RESID 822 (D): N 119.904 119.904 124.762 -4.858 RESID 822 (D): HA 4.613 4.613 4.773 -0.160 RESID 822 (D): CA 54.335 54.335 55.598 -1.263 RESID 822 (D): CB 41.032 41.032 41.844 -0.812 RESID 822 (D): H 8.352 8.352 8.684 -0.332 RESID 823 (T): N 114.142 114.142 113.930 0.212 RESID 823 (T): HA 4.278 4.278 4.662 -0.384 RESID 823 (T): CA 62.117 62.117 61.020 1.097 RESID 823 (T): CB 69.584 69.584 72.030 -2.446 RESID 823 (T): H 8.079 8.079 8.500 -0.421 RESID 824 (D): N 123.261 123.261 121.287 1.974 RESID 824 (D): HA 4.657 4.657 4.583 0.074 RESID 824 (D): CA 54.786 54.786 56.096 -1.310 RESID 824 (D): CB 41.085 41.085 40.468 0.617 RESID 824 (D): H 8.431 8.431 8.821 -0.390 RESID 825 (T): N 114.932 114.932 114.198 0.734 RESID 825 (T): HA 4.161 4.161 4.160 0.000 RESID 825 (T): CA 63.109 63.109 64.754 -1.645 RESID 825 (T): CB 69.455 69.455 68.178 1.277 RESID 825 (T): H 8.155 8.155 8.647 -0.492 RESID 826 (A): N 124.961 124.961 124.572 0.389 RESID 826 (A): HA 4.160 4.160 4.050 0.110 RESID 826 (A): CA 54.392 54.392 54.258 0.134 RESID 826 (A): CB 18.610 18.610 18.226 0.384 RESID 826 (A): H 8.379 8.379 8.222 0.157 RESID 827 (D): N 117.765 117.765 118.257 -0.492 RESID 827 (D): HA 4.425 4.425 4.281 0.144 RESID 827 (D): CA 56.051 56.051 57.343 -1.292 RESID 827 (D): CB 40.559 40.559 40.910 -0.351 RESID 827 (D): H 8.250 8.250 7.842 0.408 RESID 828 (Q): N 120.523 120.523 118.329 2.194 RESID 828 (Q): HA 4.091 4.091 4.079 0.012 RESID 828 (Q): CA 57.814 57.814 58.356 -0.542 RESID 828 (Q): CB 28.549 28.549 28.682 -0.133 RESID 828 (Q): H 8.076 8.076 7.711 0.365 RESID 829 (V): N 120.970 120.970 118.924 2.046 RESID 829 (V): HA 3.525 3.525 3.837 -0.312 RESID 829 (V): CA 65.194 65.194 63.876 1.318 RESID 829 (V): CB 31.541 31.541 31.702 -0.161 RESID 829 (V): H 8.051 8.051 7.256 0.795 RESID 830 (M): N 119.572 119.572 118.481 1.091 RESID 830 (M): HA 4.006 4.006 2.847 1.159 RESID 830 (M): CA 57.977 57.977 57.972 0.005 RESID 830 (M): CB 31.995 31.995 31.492 0.503 RESID 830 (M): H 8.110 8.110 8.583 -0.473 RESID 831 (A): N 121.059 121.059 122.431 -1.372 RESID 831 (A): HA 4.045 4.045 3.945 0.100 RESID 831 (A): CA 54.501 54.501 54.433 0.068 RESID 831 (A): CB 18.067 18.067 17.630 0.437 RESID 831 (A): H 7.836 7.836 7.682 0.154 RESID 832 (S): N 114.256 114.256 115.798 -1.542 RESID 832 (S): HA 4.141 4.141 4.122 0.019 RESID 832 (S): CA 60.845 60.845 61.506 -0.661 RESID 832 (S): CB 62.613 62.613 62.820 -0.207 RESID 832 (S): H 7.714 7.714 7.671 0.043 RESID 833 (F): N 121.847 121.847 120.097 1.750 RESID 833 (F): HA 3.823 3.823 4.163 -0.340 RESID 833 (F): CA 58.627 58.627 58.195 0.432 RESID 833 (F): CB 38.127 38.127 37.638 0.489 RESID 833 (F): H 7.740 7.740 7.686 0.054 RESID 834 (K): N 118.759 118.759 120.390 -1.631 RESID 834 (K): HA 3.589 3.589 3.634 -0.045 RESID 834 (K): CA 59.384 59.384 58.311 1.073 RESID 834 (K): CB 32.143 32.143 31.796 0.347 RESID 834 (K): H 7.843 7.843 7.706 0.137 RESID 835 (I): N 118.537 118.537 120.188 -1.651 RESID 835 (I): HA 3.736 3.736 3.710 0.026 RESID 835 (I): CA 63.714 63.714 64.981 -1.268 RESID 835 (I): CB 37.825 37.825 38.042 -0.217 RESID 835 (I): H 7.315 7.315 7.221 0.094 RESID 836 (L): N 121.201 121.201 119.543 1.658 RESID 836 (L): HA 3.955 3.955 3.907 0.048 RESID 836 (L): CA 57.074 57.074 57.557 -0.483 RESID 836 (L): CB 42.415 42.415 41.916 0.499 RESID 836 (L): H 7.625 7.625 8.117 -0.492 RESID 837 (A): N 119.184 119.184 118.166 1.018 RESID 837 (A): HA 3.895 3.895 3.945 -0.050 RESID 837 (A): CA 53.301 53.301 53.911 -0.610 RESID 837 (A): CB 19.338 19.338 19.251 0.087 RESID 837 (A): H 8.099 8.099 7.633 0.466 RESID 838 (G): N 107.030 107.030 106.455 0.575 RESID 838 (G): CA 46.918 46.918 46.869 0.049 RESID 838 (G): H 7.676 7.676 8.436 -0.760 RESID 839 (D): N 122.291 122.291 124.598 -2.307 RESID 839 (D): HA 4.477 4.477 4.756 -0.279 RESID 839 (D): CA 54.511 54.511 54.419 0.092 RESID 839 (D): CB 40.181 40.181 42.311 -2.130 RESID 839 (D): H 8.704 8.704 8.205 0.499 RESID 840 (K): N 117.582 117.582 121.638 -4.056 RESID 840 (K): HA 4.301 4.301 4.461 -0.160 RESID 840 (K): CA 55.780 55.780 56.192 -0.412 RESID 840 (K): CB 33.710 33.710 33.097 0.613 RESID 840 (K): H 7.583 7.583 7.376 0.207 RESID 841 (N): N 116.678 116.678 117.268 -0.590 RESID 841 (N): HA 4.611 4.611 4.603 0.008 RESID 841 (N): CA 53.466 53.466 53.866 -0.400 RESID 841 (N): CB 39.155 39.155 39.027 0.128 RESID 841 (N): H 8.693 8.693 8.901 -0.208 RESID 842 (Y): N 112.236 112.236 114.084 -1.848 RESID 842 (Y): HA 4.986 4.986 4.935 0.051 RESID 842 (Y): CA 54.918 54.918 56.226 -1.308 RESID 842 (Y): CB 40.595 40.595 40.406 0.189 RESID 842 (Y): H 6.637 6.637 7.353 -0.716 RESID 843 (I): N 115.475 115.475 120.636 -5.161 RESID 843 (I): HA 4.792 4.792 4.527 0.265 RESID 843 (I): CA 58.957 58.957 58.356 0.601 RESID 843 (I): CB 43.009 43.009 43.133 -0.124 RESID 843 (I): H 8.630 8.630 9.252 -0.622 RESID 844 (T): N 117.169 117.169 118.589 -1.420 RESID 844 (T): HA 5.370 5.370 5.221 0.148 RESID 844 (T): CA 60.177 60.177 60.440 -0.263 RESID 844 (T): CB 71.088 71.088 70.468 0.620 RESID 844 (T): H 9.330 9.330 9.293 0.037 RESID 845 (M): N 119.860 119.860 120.781 -0.921 RESID 845 (M): HA 3.824 3.824 3.995 -0.171 RESID 845 (M): CA 60.321 60.321 60.490 -0.169 RESID 845 (M): CB 33.030 33.030 32.153 0.877 RESID 845 (M): H 8.556 8.556 8.625 -0.069 RESID 846 (D): N 116.363 116.363 118.659 -2.296 RESID 846 (D): HA 4.280 4.280 4.458 -0.178 RESID 846 (D): CA 57.404 57.404 56.653 0.751 RESID 846 (D): CB 40.584 40.584 40.701 -0.117 RESID 846 (D): H 8.377 8.377 8.511 -0.134 RESID 847 (E): N 120.577 120.577 118.886 1.691 RESID 847 (E): HA 3.854 3.854 4.115 -0.261 RESID 847 (E): CA 59.657 59.657 58.949 0.709 RESID 847 (E): CB 29.660 29.660 30.053 -0.393 RESID 847 (E): H 7.855 7.855 7.602 0.253 RESID 848 (L): N 118.714 118.714 119.515 -0.801 RESID 848 (L): HA 3.822 3.822 4.058 -0.236 RESID 848 (L): CA 58.725 58.725 57.660 1.065 RESID 848 (L): CB 42.457 42.457 41.855 0.602 RESID 848 (L): H 7.849 7.849 7.435 0.414 RESID 849 (R): N 113.972 113.972 115.683 -1.711 RESID 849 (R): HA 3.924 3.924 4.443 -0.519 RESID 849 (R): CA 58.595 58.595 57.579 1.016 RESID 849 (R): CB 30.100 30.100 29.653 0.447 RESID 849 (R): H 8.053 8.053 7.830 0.223 RESID 850 (R): N 118.178 118.178 119.163 -0.985 RESID 850 (R): HA 4.193 4.193 4.348 -0.155 RESID 850 (R): CA 58.245 58.245 57.949 0.296 RESID 850 (R): CB 31.120 31.120 30.724 0.396 RESID 850 (R): H 7.743 7.743 7.705 0.038 RESID 851 (E): N 115.518 115.518 117.909 -2.391 RESID 851 (E): HA 4.350 4.350 4.318 0.032 RESID 851 (E): CA 56.886 56.886 57.921 -1.035 RESID 851 (E): CB 31.590 31.590 30.534 1.056 RESID 851 (E): H 7.596 7.596 7.781 -0.185 RESID 852 (L): N 119.148 119.148 122.147 -2.999 RESID 852 (L): HA 4.894 4.894 5.232 -0.338 RESID 852 (L): CA 52.174 52.174 50.965 1.209 RESID 852 (L): CB 42.469 42.469 41.165 1.304 RESID 852 (L): H 7.890 7.890 8.002 -0.112 RESID 853 (P): HA 4.347 4.347 4.449 -0.102 RESID 853 (P): CA 65.119 65.119 64.091 1.028 RESID 853 (P): CB 31.631 31.631 30.823 0.808 RESID 854 (P): HA 4.270 4.270 4.480 -0.210 RESID 854 (P): CA 66.336 66.336 61.940 4.396 RESID 854 (P): CB 32.256 32.256 33.092 -0.836 RESID 855 (D): N 114.865 114.865 119.289 -4.424 RESID 855 (D): HA 4.349 4.349 4.425 -0.076 RESID 855 (D): CA 56.913 56.913 57.316 -0.403 RESID 855 (D): CB 39.244 39.244 40.897 -1.653 RESID 855 (D): H 8.801 8.801 8.277 0.524 RESID 856 (Q): N 121.465 121.465 118.722 2.743 RESID 856 (Q): HA 4.199 4.199 4.295 -0.096 RESID 856 (Q): CA 58.317 58.317 59.355 -1.038 RESID 856 (Q): CB 29.247 29.247 28.320 0.927 RESID 856 (Q): H 7.472 7.472 8.505 -1.033 RESID 857 (A): N 122.805 122.805 122.324 0.481 RESID 857 (A): HA 3.799 3.799 3.928 -0.129 RESID 857 (A): CA 56.303 56.303 56.061 0.242 RESID 857 (A): CB 17.944 17.944 18.278 -0.334 RESID 857 (A): H 8.882 8.882 8.273 0.609 RESID 858 (E): N 114.094 114.094 118.850 -4.756 RESID 858 (E): HA 4.024 4.024 4.046 -0.022 RESID 858 (E): CA 58.682 58.682 58.621 0.061 RESID 858 (E): CB 28.639 28.639 29.097 -0.458 RESID 858 (E): H 8.155 8.155 7.850 0.305 RESID 859 (Y): N 120.665 120.665 122.585 -1.920 RESID 859 (Y): HA 4.084 4.084 4.200 -0.116 RESID 859 (Y): CA 61.006 61.006 61.088 -0.082 RESID 859 (Y): CB 38.687 38.687 38.143 0.544 RESID 859 (Y): H 7.708 7.708 8.699 -0.991 RESID 860 (C): N 115.812 115.812 117.191 -1.379 RESID 860 (C): HA 4.158 4.158 3.361 0.797 RESID 860 (C): CA 64.254 64.254 64.326 -0.073 RESID 860 (C): CB 27.304 27.304 26.965 0.339 RESID 860 (C): H 8.113 8.113 7.861 0.252 RESID 861 (I): N 120.078 120.078 119.558 0.520 RESID 861 (I): HA 3.339 3.339 3.582 -0.243 RESID 861 (I): CA 65.643 65.643 65.317 0.326 RESID 861 (I): CB 38.714 38.714 37.888 0.826 RESID 861 (I): H 8.453 8.453 7.760 0.693 RESID 862 (A): N 116.691 116.691 120.911 -4.220 RESID 862 (A): HA 4.209 4.209 4.027 0.182 RESID 862 (A): CA 53.222 53.222 54.675 -1.453 RESID 862 (A): CB 19.002 19.002 19.286 -0.284 RESID 862 (A): H 7.307 7.307 8.145 -0.838 RESID 863 (R): N 117.226 117.226 116.263 0.963 RESID 863 (R): HA 4.274 4.274 4.396 -0.122 RESID 863 (R): CA 56.051 56.051 57.212 -1.161 RESID 863 (R): CB 31.389 31.389 30.751 0.638 RESID 863 (R): H 7.358 7.358 7.577 -0.219 RESID 864 (M): N 117.583 117.583 118.609 -1.026 RESID 864 (M): HA 4.561 4.561 4.451 0.110 RESID 864 (M): CA 54.927 54.927 56.164 -1.237 RESID 864 (M): CB 37.418 37.418 34.097 3.321 RESID 864 (M): H 7.153 7.153 7.578 -0.425 RESID 865 (A): N 124.643 124.643 126.169 -1.526 RESID 865 (A): HA 3.866 3.866 4.567 -0.701 RESID 865 (A): CA 49.194 49.194 49.838 -0.644 RESID 865 (A): CB 18.647 18.647 18.247 0.400 RESID 865 (A): H 8.557 8.557 8.143 0.414 RESID 866 (P): HA 4.496 4.496 4.481 0.015 RESID 866 (P): CA 62.724 62.724 62.971 -0.247 RESID 866 (P): CB 31.980 31.980 30.444 1.536 RESID 867 (Y): N 122.461 122.461 126.020 -3.559 RESID 867 (Y): HA 4.728 4.728 4.499 0.229 RESID 867 (Y): CA 57.096 57.096 55.904 1.192 RESID 867 (Y): CB 39.175 39.175 37.392 1.784 RESID 867 (Y): H 8.128 8.128 8.144 -0.016 RESID 868 (T): HA 4.351 4.351 4.689 -0.338 RESID 868 (T): CA 60.271 60.271 60.037 0.234 RESID 868 (T): CB 68.737 68.737 71.691 -2.954 RESID 869 (G): CA 44.914 44.914 45.254 -0.340 RESID 870 (P): HA 4.329 4.329 4.426 -0.097 RESID 870 (P): CA 64.697 64.697 63.989 0.708 RESID 870 (P): CB 31.579 31.579 31.901 -0.322 RESID 871 (D): N 116.207 116.207 116.051 0.156 RESID 871 (D): HA 4.604 4.604 4.608 -0.004 RESID 871 (D): CA 52.749 52.749 54.252 -1.503 RESID 871 (D): CB 38.929 38.929 40.662 -1.733 RESID 871 (D): H 9.267 9.267 8.487 0.780 RESID 872 (S): N 112.349 112.349 114.582 -2.233 RESID 872 (S): HA 3.497 3.497 4.642 -1.145 RESID 872 (S): CA 59.065 59.065 57.391 1.675 RESID 872 (S): CB 63.125 63.125 66.494 -3.369 RESID 872 (S): H 7.487 7.487 7.391 0.096 RESID 873 (V): N 113.567 113.567 114.115 -0.548 RESID 873 (V): HA 4.729 4.729 4.673 0.056 RESID 873 (V): CA 58.044 58.044 57.714 0.330 RESID 873 (V): CB 32.911 32.911 32.920 -0.009 RESID 873 (V): H 6.411 6.411 8.212 -1.801 RESID 874 (P): HA 4.296 4.296 4.432 -0.136 RESID 874 (P): CA 64.335 64.335 63.944 0.391 RESID 874 (P): CB 31.515 31.515 31.809 -0.294 RESID 875 (G): N 112.118 112.118 107.140 4.978 RESID 875 (G): CA 45.557 45.557 44.458 1.099 RESID 875 (G): H 8.800 8.800 8.102 0.698 RESID 876 (A): N 120.262 120.262 123.945 -3.683 RESID 876 (A): HA 4.100 4.100 5.627 -1.527 RESID 876 (A): CA 53.073 53.073 50.215 2.858 RESID 876 (A): CB 20.508 20.508 21.656 -1.148 RESID 876 (A): H 7.762 7.762 7.595 0.167 RESID 877 (L): N 125.695 125.695 121.019 4.676 RESID 877 (L): HA 4.776 4.776 5.126 -0.350 RESID 877 (L): CA 54.269 54.269 53.712 0.557 RESID 877 (L): CB 44.799 44.799 47.012 -2.213 RESID 877 (L): H 9.595 9.595 9.300 0.295 RESID 878 (D): N 119.823 119.823 121.816 -1.993 RESID 878 (D): HA 4.879 4.879 4.558 0.321 RESID 878 (D): CA 51.997 51.997 52.667 -0.670 RESID 878 (D): CB 40.781 40.781 41.441 -0.661 RESID 878 (D): H 9.031 9.031 7.888 1.143 RESID 879 (Y): N 126.556 126.556 123.226 3.330 RESID 879 (Y): HA 4.591 4.591 4.284 0.307 RESID 879 (Y): CA 59.396 59.396 59.833 -0.437 RESID 879 (Y): CB 37.321 37.321 37.784 -0.463 RESID 879 (Y): H 7.456 7.456 7.990 -0.534 RESID 880 (M): N 119.958 119.958 114.338 5.620 RESID 880 (M): HA 4.605 4.605 4.811 -0.206 RESID 880 (M): CA 56.044 56.044 56.822 -0.778 RESID 880 (M): CB 30.101 30.101 33.747 -3.646 RESID 880 (M): H 7.627 7.627 7.710 -0.083 RESID 881 (S): N 114.328 114.328 115.810 -1.482 RESID 881 (S): HA 4.471 4.471 4.593 -0.122 RESID 881 (S): CA 58.917 58.917 57.651 1.266 RESID 881 (S): CB 64.447 64.447 63.577 0.870 RESID 881 (S): H 7.726 7.726 8.230 -0.504 RESID 882 (F): N 122.735 122.735 120.683 2.052 RESID 882 (F): HA 4.722 4.722 4.358 0.364 RESID 882 (F): CA 59.231 59.231 57.877 1.354 RESID 882 (F): CB 40.285 40.285 39.278 1.007 RESID 882 (F): H 7.385 7.385 7.626 -0.241 RESID 883 (S): N 120.156 120.156 117.463 2.693 RESID 883 (S): HA 4.299 4.299 4.385 -0.086 RESID 883 (S): CA 57.280 57.280 57.041 0.239 RESID 883 (S): CB 64.601 64.601 63.749 0.852 RESID 883 (S): H 7.472 7.472 8.518 -1.046 RESID 884 (T): N 110.683 110.683 121.185 -10.502 RESID 884 (T): HA 3.966 3.966 4.081 -0.115 RESID 884 (T): CA 63.465 63.465 63.540 -0.075 RESID 884 (T): CB 68.899 68.899 68.344 0.555 RESID 884 (T): H 7.996 7.996 8.325 -0.329 RESID 885 (A): N 125.456 125.456 122.902 2.554 RESID 885 (A): HA 4.236 4.236 4.354 -0.118 RESID 885 (A): CA 52.030 52.030 51.680 0.350 RESID 885 (A): CB 19.225 19.225 19.048 0.177 RESID 885 (A): H 7.905 7.905 7.343 0.562 RESID 886 (L): N 120.638 120.638 117.276 3.362 RESID 886 (L): HA 4.002 4.002 3.835 0.167 RESID 886 (L): CA 55.462 55.462 55.039 0.423 RESID 886 (L): CB 42.265 42.265 40.905 1.360 RESID 886 (L): H 8.079 8.079 7.127 0.953 RESID 887 (Y): N 121.526 121.526 118.951 2.575 RESID 887 (Y): HA 4.356 4.356 4.303 0.053 RESID 887 (Y): CA 58.750 58.750 58.820 -0.070 RESID 887 (Y): CB 38.569 38.569 38.227 0.342 RESID 887 (Y): H 8.267 8.267 8.138 0.129 RESID 888 (G): N 112.379 112.379 109.382 2.997 RESID 888 (G): CA 45.090 45.090 44.452 0.638 RESID 888 (G): H 8.087 8.087 8.132 -0.045 RESID 889 (E): N 120.255 120.255 122.449 -2.194 RESID 889 (E): HA 4.256 4.256 4.851 -0.595 RESID 889 (E): CA 56.445 56.445 56.331 0.114 RESID 889 (E): CB 30.393 30.393 30.872 -0.479 RESID 889 (E): H 7.994 7.994 8.588 -0.594 RESID 890 (S): N 116.375 116.375 118.710 -2.335 RESID 890 (S): HA 4.415 4.415 4.651 -0.236 RESID 890 (S): CA 58.204 58.204 57.779 0.425 RESID 890 (S): CB 63.913 63.913 64.686 -0.773 RESID 890 (S): H 8.329 8.329 8.549 -0.220 RESID 891 (D): N 123.017 123.017 122.699 0.318 RESID 891 (D): HA 4.610 4.610 4.894 -0.284 RESID 891 (D): CA 54.371 54.371 54.117 0.254 RESID 891 (D): CB 41.013 41.013 41.306 -0.293 RESID 891 (D): H 8.394 8.394 8.461 -0.067 N HA C CA CB H RESID 743 (I): 0.472 0.410 ----- -1.298 0.217 0.598 RESID 744 (S): 1.515 -0.249 ----- 0.133 -0.489 0.480 RESID 745 (Q): 0.229 -0.213 ----- -0.179 -0.121 -0.076 RESID 746 (E): -0.165 -0.210 ----- 1.774 -0.566 0.335 RESID 747 (Q): -0.080 -0.361 ----- -0.502 0.341 -0.490 RESID 748 (M): 4.156 -0.288 ----- -1.026 -1.509 0.391 RESID 749 (N): -0.770 -0.030 ----- -0.179 -1.445 0.673 RESID 750 (E): 2.849 0.029 ----- 0.716 -0.113 -0.525 RESID 751 (F): -2.365 0.584 ----- -1.181 -1.831 0.169 RESID 752 (R): 0.341 0.230 ----- 1.397 1.363 1.005 RESID 753 (A): -1.398 -0.202 ----- 0.821 -0.007 0.199 RESID 754 (S): 0.532 0.151 ----- 2.925 0.640 0.507 RESID 755 (F): 3.386 -0.328 ----- 3.256 1.319 1.012 RESID 756 (N): 0.579 -0.023 ----- 3.329 -1.358 0.842 RESID 757 (H): -1.018 -0.228 ----- 0.926 -0.497 0.393 RESID 758 (F): -3.058 -0.379 ----- 2.407 -1.635 0.078 RESID 759 (D): -0.195 0.110 ----- -2.542 -2.382 -0.542 RESID 760 (R): -1.539 -0.162 ----- -0.395 -0.315 -0.501 RESID 761 (D): 0.277 -0.223 ----- -1.370 -1.405 -0.139 RESID 762 (H): -1.046 -0.125 ----- -0.567 -1.323 0.160 RESID 763 (S): 0.636 -0.049 ----- -0.284 1.228 0.006 RESID 764 (G): 6.265 ----- ----- -0.109 ----- 2.105 RESID 765 (T): -2.856 -0.387 ----- -1.431 1.163 -0.407 RESID 766 (L): 0.231 0.255 ----- -1.372 -0.668 0.520 RESID 767 (G): 0.085 ----- ----- 0.341 ----- 0.055 RESID 768 (P): ----- -0.215 ----- 0.887 -0.061 ----- RESID 769 (E): -1.782 -0.148 ----- 1.101 -0.411 -0.398 RESID 770 (E): 3.000 0.088 ----- 0.021 1.480 -0.593 RESID 771 (F): -4.351 0.100 ----- -1.970 -0.641 0.175 RESID 772 (K): 1.337 -0.300 ----- 2.445 1.175 0.494 RESID 773 (A): -2.239 -0.116 ----- 1.243 -1.288 -0.282 RESID 774 (C): 1.553 -0.411 ----- -0.205 -0.049 -0.047 RESID 775 (L): 0.113 0.216 ----- 1.391 -0.284 0.803 RESID 776 (I): 2.459 1.572 ----- 1.053 0.748 1.724 RESID 777 (S): 5.464 0.128 ----- 1.918 -0.148 0.589 RESID 778 (L): 3.736 0.112 ----- 1.178 0.168 0.591 RESID 779 (G): -0.645 ----- ----- 0.221 ----- 0.631 RESID 780 (Y): 2.829 -0.453 ----- 4.066 -0.081 0.626 RESID 781 (D): 6.344 -0.020 ----- -0.662 -0.622 -0.257 RESID 782 (I): 9.415 0.051 ----- -0.776 -2.457 0.428 RESID 783 (G): 3.969 ----- ----- 0.066 ----- -0.234 RESID 784 (N): 3.152 0.499 ----- -2.557 -0.801 -0.077 RESID 785 (D): 1.670 -0.099 ----- 0.265 -2.497 0.330 RESID 786 (P): ----- -0.152 ----- 1.908 -0.320 ----- RESID 787 (Q): -0.211 0.029 ----- 1.124 -1.119 -0.139 RESID 788 (G): 5.588 ----- ----- 0.449 ----- -0.454 RESID 789 (E): -0.026 -0.160 ----- 0.126 0.066 0.483 RESID 790 (A): 0.315 0.022 ----- -0.193 -0.714 0.239 RESID 791 (E): 3.271 0.597 ----- -0.656 -0.438 0.406 RESID 792 (F): -0.945 -0.201 ----- 0.678 0.067 -0.107 RESID 793 (A): -2.142 0.550 ----- 0.369 -0.219 0.494 RESID 794 (R): 1.655 -0.112 ----- 0.629 0.087 0.367 RESID 795 (I): 0.276 -0.358 ----- 0.732 0.089 0.071 RESID 796 (M): 0.775 0.228 ----- -1.562 -1.645 0.348 RESID 797 (S): 1.359 -0.183 ----- 1.304 -0.529 0.245 RESID 798 (I): 4.253 -0.311 ----- 0.759 -0.011 -0.306 RESID 799 (V): -2.022 0.159 ----- 1.554 1.027 -0.239 RESID 800 (D): -1.121 0.128 ----- 1.801 -0.491 0.606 RESID 801 (P): ----- -0.032 ----- 0.875 -0.322 ----- RESID 802 (N): -1.508 0.039 ----- 0.174 -1.568 1.311 RESID 803 (R): 0.929 -0.330 ----- -0.167 -1.148 0.052 RESID 804 (L): 6.703 -0.564 ----- 1.870 0.869 2.396 RESID 805 (G): 2.701 ----- ----- -0.839 ----- 2.171 RESID 806 (V): -5.122 0.251 ----- -1.637 1.940 -0.262 RESID 807 (V): -1.010 -0.214 ----- 0.890 1.422 0.130 RESID 808 (T): -0.358 0.001 ----- 1.495 -0.832 0.388 RESID 809 (F): 3.385 -0.861 ----- 0.215 0.650 1.107 RESID 810 (Q): -0.623 -0.615 ----- 0.735 -0.303 0.674 RESID 811 (A): -0.718 -0.091 ----- 1.138 0.334 -0.013 RESID 812 (F): 0.856 -0.402 ----- -0.349 0.936 0.014 RESID 813 (I): -0.683 -0.857 ----- 0.630 -0.199 0.519 RESID 814 (D): 3.270 -0.200 ----- 0.144 -0.443 0.294 RESID 815 (F): 0.303 -0.305 ----- 0.510 0.015 0.117 RESID 816 (M): -1.254 -0.334 ----- -1.242 -1.658 0.276 RESID 817 (S): 2.195 -0.214 ----- 0.763 -0.267 -0.258 RESID 818 (R): -0.665 0.027 ----- 0.370 0.830 -0.478 RESID 819 (E): 2.055 -0.002 ----- -1.492 1.261 0.475 RESID 820 (T): 2.761 0.639 ----- -0.500 1.159 0.458 RESID 821 (A): 2.191 -0.129 ----- 2.105 -1.270 0.817 RESID 822 (D): -4.858 -0.160 ----- -1.263 -0.812 -0.332 RESID 823 (T): 0.212 -0.384 ----- 1.097 -2.446 -0.421 RESID 824 (D): 1.974 0.074 ----- -1.310 0.617 -0.390 RESID 825 (T): 0.734 0.000 ----- -1.645 1.277 -0.492 RESID 826 (A): 0.389 0.110 ----- 0.134 0.384 0.157 RESID 827 (D): -0.492 0.144 ----- -1.292 -0.351 0.408 RESID 828 (Q): 2.194 0.012 ----- -0.542 -0.133 0.365 RESID 829 (V): 2.046 -0.312 ----- 1.318 -0.161 0.795 RESID 830 (M): 1.091 1.159 ----- 0.005 0.503 -0.473 RESID 831 (A): -1.372 0.100 ----- 0.068 0.437 0.154 RESID 832 (S): -1.542 0.019 ----- -0.661 -0.207 0.043 RESID 833 (F): 1.750 -0.340 ----- 0.432 0.489 0.054 RESID 834 (K): -1.631 -0.045 ----- 1.073 0.347 0.137 RESID 835 (I): -1.651 0.026 ----- -1.268 -0.217 0.094 RESID 836 (L): 1.658 0.048 ----- -0.483 0.499 -0.492 RESID 837 (A): 1.018 -0.050 ----- -0.610 0.087 0.466 RESID 838 (G): 0.575 ----- ----- 0.049 ----- -0.760 RESID 839 (D): -2.307 -0.279 ----- 0.092 -2.130 0.499 RESID 840 (K): -4.056 -0.160 ----- -0.412 0.613 0.207 RESID 841 (N): -0.590 0.008 ----- -0.400 0.128 -0.208 RESID 842 (Y): -1.848 0.051 ----- -1.308 0.189 -0.716 RESID 843 (I): -5.161 0.265 ----- 0.601 -0.124 -0.622 RESID 844 (T): -1.420 0.148 ----- -0.263 0.620 0.037 RESID 845 (M): -0.921 -0.171 ----- -0.169 0.877 -0.069 RESID 846 (D): -2.296 -0.178 ----- 0.751 -0.117 -0.134 RESID 847 (E): 1.691 -0.261 ----- 0.709 -0.393 0.253 RESID 848 (L): -0.801 -0.236 ----- 1.065 0.602 0.414 RESID 849 (R): -1.711 -0.519 ----- 1.016 0.447 0.223 RESID 850 (R): -0.985 -0.155 ----- 0.296 0.396 0.038 RESID 851 (E): -2.391 0.032 ----- -1.035 1.056 -0.185 RESID 852 (L): -2.999 -0.338 ----- 1.209 1.304 -0.112 RESID 853 (P): ----- -0.102 ----- 1.028 0.808 ----- RESID 854 (P): ----- -0.210 ----- 4.396 -0.836 ----- RESID 855 (D): -4.424 -0.076 ----- -0.403 -1.653 0.524 RESID 856 (Q): 2.743 -0.096 ----- -1.038 0.927 -1.033 RESID 857 (A): 0.481 -0.129 ----- 0.242 -0.334 0.609 RESID 858 (E): -4.756 -0.022 ----- 0.061 -0.458 0.305 RESID 859 (Y): -1.920 -0.116 ----- -0.082 0.544 -0.991 RESID 860 (C): -1.379 0.797 ----- -0.073 0.339 0.252 RESID 861 (I): 0.520 -0.243 ----- 0.326 0.826 0.693 RESID 862 (A): -4.220 0.182 ----- -1.453 -0.284 -0.838 RESID 863 (R): 0.963 -0.122 ----- -1.161 0.638 -0.219 RESID 864 (M): -1.026 0.110 ----- -1.237 3.321 -0.425 RESID 865 (A): -1.526 -0.701 ----- -0.644 0.400 0.414 RESID 866 (P): ----- 0.015 ----- -0.247 1.536 ----- RESID 867 (Y): -3.559 0.229 ----- 1.192 1.784 -0.016 RESID 868 (T): ----- -0.338 ----- 0.234 -2.954 ----- RESID 869 (G): ----- ----- ----- -0.340 ----- ----- RESID 870 (P): ----- -0.097 ----- 0.708 -0.322 ----- RESID 871 (D): 0.156 -0.004 ----- -1.503 -1.733 0.780 RESID 872 (S): -2.233 -1.145 ----- 1.675 -3.369 0.096 RESID 873 (V): -0.548 0.056 ----- 0.330 -0.009 -1.801 RESID 874 (P): ----- -0.136 ----- 0.391 -0.294 ----- RESID 875 (G): 4.978 ----- ----- 1.099 ----- 0.698 RESID 876 (A): -3.683 -1.527 ----- 2.858 -1.148 0.167 RESID 877 (L): 4.676 -0.350 ----- 0.557 -2.213 0.295 RESID 878 (D): -1.993 0.321 ----- -0.670 -0.661 1.143 RESID 879 (Y): 3.330 0.307 ----- -0.437 -0.463 -0.534 RESID 880 (M): 5.620 -0.206 ----- -0.778 -3.646 -0.083 RESID 881 (S): -1.482 -0.122 ----- 1.266 0.870 -0.504 RESID 882 (F): 2.052 0.364 ----- 1.354 1.007 -0.241 RESID 883 (S): 2.693 -0.086 ----- 0.239 0.852 -1.046 RESID 884 (T): -10.502 -0.115 ----- -0.075 0.555 -0.329 RESID 885 (A): 2.554 -0.118 ----- 0.350 0.177 0.562 RESID 886 (L): 3.362 0.167 ----- 0.423 1.360 0.953 RESID 887 (Y): 2.575 0.053 ----- -0.070 0.342 0.129 RESID 888 (G): 2.997 ----- ----- 0.638 ----- -0.045 RESID 889 (E): -2.194 -0.595 ----- 0.114 -0.479 -0.594 RESID 890 (S): -2.335 -0.236 ----- 0.425 -0.773 -0.220 RESID 891 (D): 0.318 -0.284 ----- 0.254 -0.293 -0.067 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 139 Average Difference: -0.274 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 160 Average Difference: 0.044 +/- 0.361 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: 1.214 ppm Count: 150 Average Difference: -0.241 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 140 Average Difference: 0.140 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 139 Average Difference: -0.152 +/- 0.600 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.300 0.225 RESID 742 (S): CA 58.148 58.148 59.295 -1.147 RESID 742 (S): CB 63.791 63.791 63.509 0.282 RESID 743 (I): N 122.172 122.172 121.401 0.771 RESID 743 (I): HA 4.362 4.362 4.019 0.343 RESID 743 (I): CA 60.421 60.421 61.814 -1.393 RESID 743 (I): CB 39.166 39.166 38.946 0.220 RESID 743 (I): H 8.132 8.132 7.610 0.522 RESID 744 (S): N 123.144 123.144 120.998 2.146 RESID 744 (S): HA 4.449 4.449 4.593 -0.144 RESID 744 (S): CA 57.463 57.463 56.857 0.606 RESID 744 (S): CB 65.219 65.219 64.809 0.410 RESID 744 (S): H 8.848 8.848 8.487 0.361 RESID 745 (Q): N 121.619 121.619 123.398 -1.779 RESID 745 (Q): HA 3.952 3.952 4.108 -0.156 RESID 745 (Q): CA 58.768 58.768 59.176 -0.408 RESID 745 (Q): CB 28.512 28.512 28.799 -0.287 RESID 745 (Q): H 9.042 9.042 8.988 0.054 RESID 746 (E): N 118.648 118.648 119.513 -0.865 RESID 746 (E): HA 4.004 4.004 4.117 -0.113 RESID 746 (E): CA 60.223 60.223 58.974 1.249 RESID 746 (E): CB 28.854 28.854 29.448 -0.594 RESID 746 (E): H 8.721 8.721 7.714 1.007 RESID 747 (Q): N 120.463 120.463 120.209 0.254 RESID 747 (Q): HA 3.766 3.766 4.415 -0.649 RESID 747 (Q): CA 58.306 58.306 58.846 -0.540 RESID 747 (Q): CB 28.948 28.948 28.224 0.724 RESID 747 (Q): H 7.838 7.838 8.456 -0.618 RESID 748 (M): N 119.252 119.252 115.680 3.572 RESID 748 (M): HA 4.200 4.200 4.433 -0.233 RESID 748 (M): CA 58.096 58.096 59.333 -1.237 RESID 748 (M): CB 30.900 30.900 32.401 -1.501 RESID 748 (M): H 8.473 8.473 8.221 0.252 RESID 749 (N): N 117.740 117.740 118.671 -0.931 RESID 749 (N): HA 4.474 4.474 4.473 0.001 RESID 749 (N): CA 55.795 55.795 55.822 -0.027 RESID 749 (N): CB 37.413 37.413 38.471 -1.058 RESID 749 (N): H 8.334 8.334 7.606 0.728 RESID 750 (E): N 122.848 122.848 118.982 3.866 RESID 750 (E): HA 4.204 4.204 4.126 0.078 RESID 750 (E): CA 59.341 59.341 58.420 0.921 RESID 750 (E): CB 29.184 29.184 29.682 -0.498 RESID 750 (E): H 7.838 7.838 8.370 -0.532 RESID 751 (F): N 120.177 120.177 122.834 -2.657 RESID 751 (F): HA 5.021 5.021 4.371 0.650 RESID 751 (F): CA 58.353 58.353 59.568 -1.215 RESID 751 (F): CB 37.797 37.797 39.450 -1.653 RESID 751 (F): H 8.785 8.785 8.618 0.167 RESID 752 (R): N 120.528 120.528 120.172 0.356 RESID 752 (R): HA 4.160 4.160 3.958 0.202 RESID 752 (R): CA 59.704 59.704 58.318 1.386 RESID 752 (R): CB 29.968 29.968 28.644 1.324 RESID 752 (R): H 9.016 9.016 8.093 0.923 RESID 753 (A): N 121.112 121.112 122.401 -1.289 RESID 753 (A): HA 4.245 4.245 4.443 -0.198 RESID 753 (A): CA 55.331 55.331 54.450 0.881 RESID 753 (A): CB 17.823 17.823 17.828 -0.005 RESID 753 (A): H 8.100 8.100 7.783 0.317 RESID 754 (S): N 115.589 115.589 115.042 0.547 RESID 754 (S): HA 4.452 4.452 4.191 0.261 RESID 754 (S): CA 62.675 62.675 59.702 2.973 RESID 754 (S): CB 63.359 63.359 62.602 0.757 RESID 754 (S): H 8.391 8.391 7.786 0.605 RESID 755 (F): N 121.886 121.886 118.468 3.418 RESID 755 (F): HA 3.642 3.642 3.948 -0.306 RESID 755 (F): CA 61.964 61.964 58.612 3.352 RESID 755 (F): CB 39.822 39.822 38.554 1.268 RESID 755 (F): H 8.675 8.675 7.633 1.042 RESID 756 (N): N 113.618 113.618 113.516 0.102 RESID 756 (N): HA 4.427 4.427 4.385 0.042 RESID 756 (N): CA 55.611 55.611 52.476 3.135 RESID 756 (N): CB 37.838 37.838 38.910 -1.072 RESID 756 (N): H 8.593 8.593 7.724 0.869 RESID 757 (H): N 119.679 119.679 121.309 -1.630 RESID 757 (H): HA 4.079 4.079 4.333 -0.254 RESID 757 (H): CA 59.344 59.344 59.123 0.221 RESID 757 (H): CB 29.889 29.889 30.694 -0.805 RESID 757 (H): H 8.139 8.139 7.688 0.451 RESID 758 (F): N 113.051 113.051 116.714 -3.663 RESID 758 (F): HA 4.061 4.061 4.270 -0.209 RESID 758 (F): CA 60.697 60.697 58.255 2.442 RESID 758 (F): CB 38.735 38.735 40.518 -1.783 RESID 758 (F): H 7.585 7.585 7.407 0.178 RESID 759 (D): N 120.916 120.916 121.149 -0.233 RESID 759 (D): HA 4.509 4.509 4.358 0.151 RESID 759 (D): CA 52.171 52.171 54.761 -2.590 RESID 759 (D): CB 38.009 38.009 40.446 -2.437 RESID 759 (D): H 7.423 7.423 7.800 -0.377 RESID 760 (R): N 124.819 124.819 126.265 -1.446 RESID 760 (R): HA 3.768 3.768 4.001 -0.233 RESID 760 (R): CA 58.275 58.275 58.845 -0.570 RESID 760 (R): CB 30.249 30.249 30.579 -0.330 RESID 760 (R): H 7.781 7.781 8.297 -0.516 RESID 761 (D): N 113.673 113.673 113.701 -0.028 RESID 761 (D): HA 4.483 4.483 4.803 -0.320 RESID 761 (D): CA 51.977 51.977 53.101 -1.124 RESID 761 (D): CB 39.522 39.522 41.131 -1.609 RESID 761 (D): H 7.821 7.821 7.944 -0.123 RESID 762 (H): N 114.966 114.966 116.521 -1.555 RESID 762 (H): HA 4.161 4.161 4.210 -0.049 RESID 762 (H): CA 56.618 56.618 57.254 -0.636 RESID 762 (H): CB 26.380 26.380 27.636 -1.256 RESID 762 (H): H 7.744 7.744 7.716 0.028 RESID 763 (S): N 115.077 115.077 114.171 0.906 RESID 763 (S): HA 4.336 4.336 4.369 -0.033 RESID 763 (S): CA 59.860 59.860 59.875 -0.015 RESID 763 (S): CB 65.192 65.192 63.985 1.207 RESID 763 (S): H 8.726 8.726 8.784 -0.058 RESID 764 (G): N 116.915 116.915 110.627 6.288 RESID 764 (G): CA 45.449 45.449 45.650 -0.201 RESID 764 (G): H 11.017 11.017 8.931 2.086 RESID 765 (T): N 107.334 107.334 110.598 -3.264 RESID 765 (T): HA 4.829 4.829 5.219 -0.390 RESID 765 (T): CA 58.759 58.759 60.792 -2.033 RESID 765 (T): CB 73.383 73.383 72.245 1.138 RESID 765 (T): H 7.693 7.693 7.920 -0.227 RESID 766 (L): N 124.664 124.664 124.934 -0.270 RESID 766 (L): HA 4.900 4.900 4.621 0.279 RESID 766 (L): CA 52.339 52.339 53.904 -1.565 RESID 766 (L): CB 42.339 42.339 43.207 -0.868 RESID 766 (L): H 9.209 9.209 8.677 0.532 RESID 767 (G): N 112.024 112.024 111.833 0.191 RESID 767 (G): CA 44.123 44.123 43.810 0.313 RESID 767 (G): H 8.910 8.910 8.807 0.103 RESID 768 (P): HA 4.318 4.318 4.531 -0.213 RESID 768 (P): CA 67.127 67.127 66.217 0.910 RESID 768 (P): CB 32.029 32.029 32.072 -0.043 RESID 769 (E): N 115.246 115.246 117.112 -1.866 RESID 769 (E): HA 3.971 3.971 4.082 -0.111 RESID 769 (E): CA 59.621 59.621 58.662 0.959 RESID 769 (E): CB 28.628 28.628 28.522 0.106 RESID 769 (E): H 8.622 8.622 8.953 -0.331 RESID 770 (E): N 121.127 121.127 117.861 3.266 RESID 770 (E): HA 4.272 4.272 4.229 0.043 RESID 770 (E): CA 58.497 58.497 58.346 0.151 RESID 770 (E): CB 31.372 31.372 29.968 1.404 RESID 770 (E): H 7.493 7.493 8.063 -0.570 RESID 771 (F): N 117.688 117.688 122.098 -4.410 RESID 771 (F): HA 4.355 4.355 4.280 0.075 RESID 771 (F): CA 58.625 58.625 60.625 -2.000 RESID 771 (F): CB 38.810 38.810 39.490 -0.680 RESID 771 (F): H 9.110 9.110 8.935 0.175 RESID 772 (K): N 119.789 119.789 118.434 1.355 RESID 772 (K): HA 3.313 3.313 3.702 -0.389 RESID 772 (K): CA 60.672 60.672 58.377 2.295 RESID 772 (K): CB 31.979 31.979 30.867 1.112 RESID 772 (K): H 8.594 8.594 8.034 0.560 RESID 773 (A): N 118.461 118.461 120.465 -2.004 RESID 773 (A): HA 3.881 3.881 3.988 -0.107 RESID 773 (A): CA 55.013 55.013 53.783 1.230 RESID 773 (A): CB 17.629 17.629 18.859 -1.230 RESID 773 (A): H 7.231 7.231 7.508 -0.277 RESID 774 (C): N 120.913 120.913 119.224 1.689 RESID 774 (C): HA 2.435 2.435 3.298 -0.863 RESID 774 (C): CA 61.174 61.174 61.516 -0.342 RESID 774 (C): CB 26.215 26.215 26.339 -0.124 RESID 774 (C): H 7.498 7.498 7.605 -0.107 RESID 775 (L): N 119.201 119.201 118.365 0.836 RESID 775 (L): HA 3.766 3.766 3.616 0.149 RESID 775 (L): CA 57.932 57.932 56.133 1.799 RESID 775 (L): CB 40.950 40.950 40.943 0.007 RESID 775 (L): H 8.372 8.372 7.482 0.890 RESID 776 (I): N 121.051 121.051 119.380 1.671 RESID 776 (I): HA 4.090 4.090 2.613 1.477 RESID 776 (I): CA 65.244 65.244 64.292 0.952 RESID 776 (I): CB 37.991 37.991 37.092 0.899 RESID 776 (I): H 8.358 8.358 6.711 1.647 RESID 777 (S): N 119.109 119.109 113.928 5.181 RESID 777 (S): HA 4.291 4.291 4.218 0.073 RESID 777 (S): CA 61.725 61.725 60.431 1.294 RESID 777 (S): CB 62.995 62.995 63.160 -0.166 RESID 777 (S): H 7.822 7.822 7.353 0.469 RESID 778 (L): N 121.208 121.208 117.247 3.961 RESID 778 (L): HA 4.506 4.506 4.430 0.076 RESID 778 (L): CA 54.999 54.999 53.973 1.026 RESID 778 (L): CB 42.670 42.670 42.542 0.128 RESID 778 (L): H 7.671 7.671 7.174 0.497 RESID 779 (G): N 106.232 106.232 106.898 -0.666 RESID 779 (G): CA 45.287 45.287 45.034 0.253 RESID 779 (G): H 7.897 7.897 7.324 0.573 RESID 780 (Y): N 120.772 120.772 119.239 1.533 RESID 780 (Y): HA 4.142 4.142 4.661 -0.519 RESID 780 (Y): CA 59.231 59.231 55.112 4.119 RESID 780 (Y): CB 38.341 38.341 38.599 -0.258 RESID 780 (Y): H 8.072 8.072 7.489 0.583 RESID 781 (D): N 124.304 124.304 118.040 6.264 RESID 781 (D): HA 4.665 4.665 4.638 0.027 RESID 781 (D): CA 53.148 53.148 54.183 -1.035 RESID 781 (D): CB 39.804 39.804 40.581 -0.777 RESID 781 (D): H 8.862 8.862 9.059 -0.197 RESID 782 (I): N 122.271 122.271 113.159 9.112 RESID 782 (I): HA 4.341 4.341 4.326 0.015 RESID 782 (I): CA 58.992 58.992 59.945 -0.953 RESID 782 (I): CB 37.907 37.907 40.531 -2.624 RESID 782 (I): H 7.344 7.344 6.944 0.400 RESID 783 (G): N 112.322 112.322 106.757 5.565 RESID 783 (G): CA 44.523 44.523 44.275 0.248 RESID 783 (G): H 8.122 8.122 8.101 0.021 RESID 784 (N): N 118.727 118.727 116.721 2.006 RESID 784 (N): HA 4.882 4.882 4.290 0.592 RESID 784 (N): CA 52.098 52.098 54.660 -2.562 RESID 784 (N): CB 37.424 37.424 37.856 -0.432 RESID 784 (N): H 8.452 8.452 8.997 -0.545 RESID 785 (D): N 119.826 119.826 118.154 1.672 RESID 785 (D): HA 4.778 4.778 5.098 -0.320 RESID 785 (D): CA 52.164 52.164 50.538 1.626 RESID 785 (D): CB 39.657 39.657 43.024 -3.367 RESID 785 (D): H 8.145 8.145 7.690 0.455 RESID 786 (P): HA 4.271 4.271 4.272 -0.001 RESID 786 (P): CA 66.265 66.265 65.263 1.002 RESID 786 (P): CB 32.011 32.011 32.207 -0.196 RESID 787 (Q): N 118.097 118.097 117.579 0.518 RESID 787 (Q): HA 4.141 4.141 4.371 -0.230 RESID 787 (Q): CA 59.115 59.115 57.827 1.288 RESID 787 (Q): CB 27.732 27.732 29.256 -1.524 RESID 787 (Q): H 8.409 8.409 8.901 -0.492 RESID 788 (G): N 113.421 113.421 108.501 4.920 RESID 788 (G): CA 47.317 47.317 46.990 0.327 RESID 788 (G): H 8.644 8.644 8.242 0.402 RESID 789 (E): N 121.223 121.223 121.317 -0.094 RESID 789 (E): HA 4.148 4.148 4.235 -0.087 RESID 789 (E): CA 59.344 59.344 59.176 0.168 RESID 789 (E): CB 29.435 29.435 29.362 0.073 RESID 789 (E): H 8.514 8.514 8.515 -0.001 RESID 790 (A): N 122.879 122.879 122.446 0.433 RESID 790 (A): HA 4.247 4.247 4.259 -0.012 RESID 790 (A): CA 54.907 54.907 55.080 -0.173 RESID 790 (A): CB 17.780 17.780 18.533 -0.753 RESID 790 (A): H 8.024 8.024 7.725 0.299 RESID 791 (E): N 122.622 122.622 119.325 3.297 RESID 791 (E): HA 4.687 4.687 4.114 0.573 RESID 791 (E): CA 58.134 58.134 58.619 -0.485 RESID 791 (E): CB 29.061 29.061 29.487 -0.426 RESID 791 (E): H 8.280 8.280 7.841 0.439 RESID 792 (F): N 119.949 119.949 121.212 -1.263 RESID 792 (F): HA 4.038 4.038 4.212 -0.174 RESID 792 (F): CA 61.812 61.812 61.403 0.409 RESID 792 (F): CB 38.598 38.598 38.572 0.026 RESID 792 (F): H 8.722 8.722 8.862 -0.140 RESID 793 (A): N 119.652 119.652 121.307 -1.655 RESID 793 (A): HA 3.854 3.854 3.373 0.481 RESID 793 (A): CA 54.902 54.902 54.442 0.460 RESID 793 (A): CB 17.628 17.628 17.949 -0.321 RESID 793 (A): H 8.163 8.163 7.636 0.527 RESID 794 (R): N 121.092 121.092 119.421 1.671 RESID 794 (R): HA 3.910 3.910 4.001 -0.091 RESID 794 (R): CA 59.471 59.471 59.103 0.368 RESID 794 (R): CB 30.092 30.092 30.192 -0.100 RESID 794 (R): H 8.034 8.034 7.659 0.375 RESID 795 (I): N 121.394 121.394 120.450 0.944 RESID 795 (I): HA 3.388 3.388 3.701 -0.313 RESID 795 (I): CA 65.848 65.848 65.368 0.480 RESID 795 (I): CB 38.209 38.209 38.308 -0.099 RESID 795 (I): H 8.049 8.049 8.196 -0.147 RESID 796 (M): N 119.012 119.012 118.443 0.569 RESID 796 (M): HA 4.155 4.155 3.921 0.234 RESID 796 (M): CA 56.470 56.470 58.390 -1.920 RESID 796 (M): CB 29.892 29.892 31.660 -1.768 RESID 796 (M): H 8.589 8.589 8.107 0.482 RESID 797 (S): N 114.132 114.132 112.894 1.238 RESID 797 (S): HA 4.097 4.097 4.238 -0.141 RESID 797 (S): CA 61.231 61.231 60.148 1.083 RESID 797 (S): CB 62.895 62.895 63.500 -0.605 RESID 797 (S): H 7.732 7.732 7.523 0.209 RESID 798 (I): N 120.873 120.873 116.724 4.149 RESID 798 (I): HA 3.818 3.818 4.189 -0.371 RESID 798 (I): CA 63.875 63.875 63.118 0.756 RESID 798 (I): CB 38.863 38.863 38.731 0.132 RESID 798 (I): H 7.352 7.352 7.779 -0.427 RESID 799 (V): N 110.552 110.552 113.064 -2.512 RESID 799 (V): HA 4.243 4.243 4.076 0.167 RESID 799 (V): CA 62.616 62.616 60.732 1.884 RESID 799 (V): CB 32.416 32.416 30.749 1.667 RESID 799 (V): H 7.648 7.648 7.827 -0.179 RESID 800 (D): N 119.435 119.435 120.141 -0.706 RESID 800 (D): HA 5.225 5.225 5.098 0.127 RESID 800 (D): CA 51.715 51.715 50.080 1.635 RESID 800 (D): CB 41.086 41.086 41.450 -0.364 RESID 800 (D): H 8.074 8.074 7.543 0.531 RESID 801 (P): HA 4.331 4.331 4.371 -0.040 RESID 801 (P): CA 64.819 64.819 64.042 0.777 RESID 801 (P): CB 31.689 31.689 31.994 -0.305 RESID 802 (N): N 115.164 115.164 116.243 -1.079 RESID 802 (N): HA 4.760 4.760 4.712 0.048 RESID 802 (N): CA 52.998 52.998 52.745 0.253 RESID 802 (N): CB 37.952 37.952 39.696 -1.744 RESID 802 (N): H 8.949 8.949 7.639 1.310 RESID 803 (R): N 117.446 117.446 115.944 1.502 RESID 803 (R): HA 3.830 3.830 4.244 -0.414 RESID 803 (R): CA 56.888 56.888 56.812 0.076 RESID 803 (R): CB 26.354 26.354 27.028 -0.674 RESID 803 (R): H 7.958 7.958 7.882 0.076 RESID 804 (L): N 123.307 123.307 116.631 6.676 RESID 804 (L): HA 4.156 4.156 4.715 -0.559 RESID 804 (L): CA 56.373 56.373 54.345 2.028 RESID 804 (L): CB 42.930 42.930 41.753 1.177 RESID 804 (L): H 10.591 10.591 8.166 2.425 RESID 805 (G): N 110.516 110.516 107.598 2.918 RESID 805 (G): CA 44.944 44.944 45.822 -0.878 RESID 805 (G): H 11.001 11.001 8.389 2.612 RESID 806 (V): N 109.840 109.840 114.976 -5.136 RESID 806 (V): HA 4.571 4.571 4.319 0.252 RESID 806 (V): CA 58.566 58.566 60.167 -1.601 RESID 806 (V): CB 36.853 36.853 35.028 1.825 RESID 806 (V): H 6.831 6.831 7.084 -0.253 RESID 807 (V): N 122.184 122.184 123.128 -0.944 RESID 807 (V): HA 4.167 4.167 4.367 -0.200 RESID 807 (V): CA 61.644 61.644 61.443 0.201 RESID 807 (V): CB 32.383 32.383 31.579 0.804 RESID 807 (V): H 9.007 9.007 8.915 0.092 RESID 808 (T): N 117.391 117.391 117.320 0.071 RESID 808 (T): HA 4.593 4.593 4.701 -0.108 RESID 808 (T): CA 60.615 60.615 58.814 1.801 RESID 808 (T): CB 70.695 70.695 71.480 -0.785 RESID 808 (T): H 7.925 7.925 7.614 0.311 RESID 809 (F): N 122.236 122.236 118.446 3.790 RESID 809 (F): HA 3.640 3.640 4.505 -0.865 RESID 809 (F): CA 61.749 61.749 61.586 0.163 RESID 809 (F): CB 38.177 38.177 37.561 0.616 RESID 809 (F): H 9.349 9.349 8.320 1.029 RESID 810 (Q): N 116.788 116.788 117.332 -0.544 RESID 810 (Q): HA 3.598 3.598 4.219 -0.621 RESID 810 (Q): CA 58.582 58.582 57.779 0.803 RESID 810 (Q): CB 28.199 28.199 28.512 -0.313 RESID 810 (Q): H 8.572 8.572 7.864 0.708 RESID 811 (A): N 121.208 121.208 121.805 -0.597 RESID 811 (A): HA 4.119 4.119 4.213 -0.094 RESID 811 (A): CA 54.911 54.911 53.724 1.187 RESID 811 (A): CB 19.265 19.265 19.004 0.261 RESID 811 (A): H 7.667 7.667 7.684 -0.017 RESID 812 (F): N 119.805 119.805 118.961 0.844 RESID 812 (F): HA 3.980 3.980 4.386 -0.406 RESID 812 (F): CA 61.740 61.740 62.088 -0.348 RESID 812 (F): CB 39.670 39.670 38.749 0.921 RESID 812 (F): H 8.400 8.400 8.398 0.002 RESID 813 (I): N 118.098 118.098 118.844 -0.746 RESID 813 (I): HA 3.146 3.146 3.991 -0.845 RESID 813 (I): CA 63.299 63.299 62.511 0.788 RESID 813 (I): CB 36.202 36.202 36.401 -0.199 RESID 813 (I): H 8.364 8.364 7.852 0.512 RESID 814 (D): N 123.528 123.528 120.301 3.227 RESID 814 (D): HA 4.196 4.196 4.378 -0.182 RESID 814 (D): CA 57.680 57.680 57.283 0.397 RESID 814 (D): CB 40.236 40.236 40.770 -0.534 RESID 814 (D): H 8.221 8.221 7.877 0.344 RESID 815 (F): N 120.584 120.584 118.855 1.729 RESID 815 (F): HA 4.129 4.129 4.469 -0.340 RESID 815 (F): CA 61.084 61.084 60.440 0.644 RESID 815 (F): CB 39.698 39.698 39.823 -0.125 RESID 815 (F): H 7.887 7.887 7.826 0.061 RESID 816 (M): N 116.960 116.960 120.890 -3.930 RESID 816 (M): HA 3.782 3.782 4.074 -0.292 RESID 816 (M): CA 55.662 55.662 56.853 -1.191 RESID 816 (M): CB 30.033 30.033 31.255 -1.222 RESID 816 (M): H 8.372 8.372 8.218 0.154 RESID 817 (S): N 114.277 114.277 114.221 0.056 RESID 817 (S): HA 4.194 4.194 4.340 -0.146 RESID 817 (S): CA 60.521 60.521 60.182 0.339 RESID 817 (S): CB 63.185 63.185 63.155 0.030 RESID 817 (S): H 8.074 8.074 8.419 -0.345 RESID 818 (R): N 121.493 121.493 119.985 1.508 RESID 818 (R): HA 4.124 4.124 4.121 0.003 RESID 818 (R): CA 57.684 57.684 56.878 0.806 RESID 818 (R): CB 30.315 30.315 29.429 0.886 RESID 818 (R): H 7.288 7.288 8.023 -0.735 RESID 819 (E): N 119.737 119.737 117.807 1.930 RESID 819 (E): HA 4.101 4.101 4.066 0.035 RESID 819 (E): CA 57.066 57.066 58.873 -1.807 RESID 819 (E): CB 30.491 30.491 28.858 1.633 RESID 819 (E): H 8.045 8.045 7.619 0.426 RESID 820 (T): N 112.128 112.128 109.226 2.902 RESID 820 (T): HA 4.280 4.280 3.505 0.775 RESID 820 (T): CA 62.055 62.055 62.431 -0.376 RESID 820 (T): CB 69.828 69.828 68.621 1.207 RESID 820 (T): H 7.760 7.760 7.401 0.359 RESID 821 (A): N 126.098 126.098 123.709 2.389 RESID 821 (A): HA 4.284 4.284 4.399 -0.115 RESID 821 (A): CA 52.726 52.726 51.118 1.608 RESID 821 (A): CB 19.304 19.304 21.012 -1.708 RESID 821 (A): H 7.957 7.957 7.235 0.722 RESID 822 (D): N 119.904 119.904 120.950 -1.046 RESID 822 (D): HA 4.613 4.613 4.695 -0.082 RESID 822 (D): CA 54.335 54.335 55.018 -0.683 RESID 822 (D): CB 41.032 41.032 41.675 -0.643 RESID 822 (D): H 8.352 8.352 8.396 -0.044 RESID 823 (T): N 114.142 114.142 117.053 -2.911 RESID 823 (T): HA 4.278 4.278 4.559 -0.281 RESID 823 (T): CA 62.117 62.117 60.980 1.137 RESID 823 (T): CB 69.584 69.584 71.313 -1.729 RESID 823 (T): H 8.079 8.079 8.118 -0.039 RESID 824 (D): N 123.261 123.261 121.332 1.929 RESID 824 (D): HA 4.657 4.657 4.560 0.097 RESID 824 (D): CA 54.786 54.786 56.775 -1.989 RESID 824 (D): CB 41.085 41.085 41.361 -0.276 RESID 824 (D): H 8.431 8.431 8.795 -0.364 RESID 825 (T): N 114.932 114.932 113.660 1.272 RESID 825 (T): HA 4.161 4.161 4.178 -0.017 RESID 825 (T): CA 63.109 63.109 64.862 -1.753 RESID 825 (T): CB 69.455 69.455 68.515 0.940 RESID 825 (T): H 8.155 8.155 8.619 -0.464 RESID 826 (A): N 124.961 124.961 124.410 0.551 RESID 826 (A): HA 4.160 4.160 4.117 0.043 RESID 826 (A): CA 54.392 54.392 54.426 -0.034 RESID 826 (A): CB 18.610 18.610 18.375 0.235 RESID 826 (A): H 8.379 8.379 7.447 0.932 RESID 827 (D): N 117.765 117.765 118.180 -0.415 RESID 827 (D): HA 4.425 4.425 4.307 0.118 RESID 827 (D): CA 56.051 56.051 57.369 -1.318 RESID 827 (D): CB 40.559 40.559 40.962 -0.403 RESID 827 (D): H 8.250 8.250 7.851 0.399 RESID 828 (Q): N 120.523 120.523 118.030 2.493 RESID 828 (Q): HA 4.091 4.091 4.086 0.005 RESID 828 (Q): CA 57.814 57.814 58.283 -0.469 RESID 828 (Q): CB 28.549 28.549 28.758 -0.209 RESID 828 (Q): H 8.076 8.076 7.678 0.398 RESID 829 (V): N 120.970 120.970 118.119 2.851 RESID 829 (V): HA 3.525 3.525 3.796 -0.271 RESID 829 (V): CA 65.194 65.194 64.189 1.005 RESID 829 (V): CB 31.541 31.541 31.899 -0.358 RESID 829 (V): H 8.051 8.051 7.231 0.820 RESID 830 (M): N 119.572 119.572 118.596 0.976 RESID 830 (M): HA 4.006 4.006 3.326 0.680 RESID 830 (M): CA 57.977 57.977 57.831 0.146 RESID 830 (M): CB 31.995 31.995 31.832 0.163 RESID 830 (M): H 8.110 8.110 8.476 -0.366 RESID 831 (A): N 121.059 121.059 122.707 -1.648 RESID 831 (A): HA 4.045 4.045 3.927 0.118 RESID 831 (A): CA 54.501 54.501 54.530 -0.029 RESID 831 (A): CB 18.067 18.067 17.623 0.444 RESID 831 (A): H 7.836 7.836 7.781 0.055 RESID 832 (S): N 114.256 114.256 115.468 -1.212 RESID 832 (S): HA 4.141 4.141 4.081 0.060 RESID 832 (S): CA 60.845 60.845 61.247 -0.402 RESID 832 (S): CB 62.613 62.613 62.714 -0.101 RESID 832 (S): H 7.714 7.714 7.659 0.055 RESID 833 (F): N 121.847 121.847 121.346 0.501 RESID 833 (F): HA 3.823 3.823 4.241 -0.418 RESID 833 (F): CA 58.627 58.627 59.005 -0.378 RESID 833 (F): CB 38.127 38.127 37.377 0.750 RESID 833 (F): H 7.740 7.740 7.587 0.153 RESID 834 (K): N 118.759 118.759 119.980 -1.221 RESID 834 (K): HA 3.589 3.589 3.499 0.090 RESID 834 (K): CA 59.384 59.384 58.140 1.244 RESID 834 (K): CB 32.143 32.143 31.751 0.392 RESID 834 (K): H 7.843 7.843 7.703 0.140 RESID 835 (I): N 118.537 118.537 120.041 -1.504 RESID 835 (I): HA 3.736 3.736 3.772 -0.036 RESID 835 (I): CA 63.714 63.714 64.513 -0.799 RESID 835 (I): CB 37.825 37.825 38.062 -0.237 RESID 835 (I): H 7.315 7.315 7.398 -0.083 RESID 836 (L): N 121.201 121.201 119.759 1.442 RESID 836 (L): HA 3.955 3.955 3.868 0.087 RESID 836 (L): CA 57.074 57.074 57.130 -0.056 RESID 836 (L): CB 42.415 42.415 42.117 0.298 RESID 836 (L): H 7.625 7.625 7.974 -0.349 RESID 837 (A): N 119.184 119.184 118.753 0.431 RESID 837 (A): HA 3.895 3.895 3.949 -0.054 RESID 837 (A): CA 53.301 53.301 53.894 -0.593 RESID 837 (A): CB 19.338 19.338 19.184 0.154 RESID 837 (A): H 8.099 8.099 7.786 0.313 RESID 838 (G): N 107.030 107.030 106.670 0.360 RESID 838 (G): CA 46.918 46.918 46.724 0.194 RESID 838 (G): H 7.676 7.676 8.191 -0.515 RESID 839 (D): N 122.291 122.291 124.027 -1.736 RESID 839 (D): HA 4.477 4.477 4.843 -0.366 RESID 839 (D): CA 54.511 54.511 53.731 0.780 RESID 839 (D): CB 40.181 40.181 42.484 -2.303 RESID 839 (D): H 8.704 8.704 8.081 0.623 RESID 840 (K): N 117.582 117.582 120.750 -3.168 RESID 840 (K): HA 4.301 4.301 4.311 -0.010 RESID 840 (K): CA 55.780 55.780 56.200 -0.420 RESID 840 (K): CB 33.710 33.710 32.661 1.049 RESID 840 (K): H 7.583 7.583 7.445 0.138 RESID 841 (N): N 116.678 116.678 116.719 -0.041 RESID 841 (N): HA 4.611 4.611 4.621 -0.010 RESID 841 (N): CA 53.466 53.466 54.106 -0.640 RESID 841 (N): CB 39.155 39.155 39.121 0.034 RESID 841 (N): H 8.693 8.693 8.985 -0.292 RESID 842 (Y): N 112.236 112.236 113.941 -1.705 RESID 842 (Y): HA 4.986 4.986 4.795 0.191 RESID 842 (Y): CA 54.918 54.918 56.271 -1.353 RESID 842 (Y): CB 40.595 40.595 40.362 0.233 RESID 842 (Y): H 6.637 6.637 7.267 -0.630 RESID 843 (I): N 115.475 115.475 121.353 -5.878 RESID 843 (I): HA 4.792 4.792 4.595 0.197 RESID 843 (I): CA 58.957 58.957 58.459 0.498 RESID 843 (I): CB 43.009 43.009 43.010 -0.001 RESID 843 (I): H 8.630 8.630 9.286 -0.656 RESID 844 (T): N 117.169 117.169 118.418 -1.249 RESID 844 (T): HA 5.370 5.370 5.217 0.153 RESID 844 (T): CA 60.177 60.177 60.245 -0.068 RESID 844 (T): CB 71.088 71.088 70.607 0.481 RESID 844 (T): H 9.330 9.330 9.373 -0.043 RESID 845 (M): N 119.860 119.860 120.392 -0.532 RESID 845 (M): HA 3.824 3.824 4.010 -0.186 RESID 845 (M): CA 60.321 60.321 60.545 -0.224 RESID 845 (M): CB 33.030 33.030 32.145 0.885 RESID 845 (M): H 8.556 8.556 8.628 -0.072 RESID 846 (D): N 116.363 116.363 118.257 -1.894 RESID 846 (D): HA 4.280 4.280 4.406 -0.126 RESID 846 (D): CA 57.404 57.404 56.694 0.710 RESID 846 (D): CB 40.584 40.584 40.742 -0.158 RESID 846 (D): H 8.377 8.377 8.664 -0.287 RESID 847 (E): N 120.577 120.577 118.193 2.384 RESID 847 (E): HA 3.854 3.854 4.157 -0.303 RESID 847 (E): CA 59.657 59.657 58.834 0.823 RESID 847 (E): CB 29.660 29.660 30.103 -0.443 RESID 847 (E): H 7.855 7.855 7.576 0.279 RESID 848 (L): N 118.714 118.714 119.932 -1.218 RESID 848 (L): HA 3.822 3.822 4.026 -0.204 RESID 848 (L): CA 58.725 58.725 57.748 0.977 RESID 848 (L): CB 42.457 42.457 41.925 0.532 RESID 848 (L): H 7.849 7.849 7.603 0.246 RESID 849 (R): N 113.972 113.972 115.192 -1.220 RESID 849 (R): HA 3.924 3.924 4.380 -0.456 RESID 849 (R): CA 58.595 58.595 57.547 1.048 RESID 849 (R): CB 30.100 30.100 29.582 0.518 RESID 849 (R): H 8.053 8.053 7.979 0.074 RESID 850 (R): N 118.178 118.178 118.930 -0.752 RESID 850 (R): HA 4.193 4.193 4.361 -0.168 RESID 850 (R): CA 58.245 58.245 57.640 0.605 RESID 850 (R): CB 31.120 31.120 31.539 -0.419 RESID 850 (R): H 7.743 7.743 7.640 0.103 RESID 851 (E): N 115.518 115.518 118.706 -3.188 RESID 851 (E): HA 4.350 4.350 4.267 0.083 RESID 851 (E): CA 56.886 56.886 58.263 -1.377 RESID 851 (E): CB 31.590 31.590 30.540 1.050 RESID 851 (E): H 7.596 7.596 7.873 -0.277 RESID 852 (L): N 119.148 119.148 122.061 -2.913 RESID 852 (L): HA 4.894 4.894 5.022 -0.128 RESID 852 (L): CA 52.174 52.174 51.031 1.143 RESID 852 (L): CB 42.469 42.469 41.368 1.101 RESID 852 (L): H 7.890 7.890 7.953 -0.063 RESID 853 (P): HA 4.347 4.347 4.427 -0.080 RESID 853 (P): CA 65.119 65.119 64.083 1.036 RESID 853 (P): CB 31.631 31.631 30.807 0.824 RESID 854 (P): HA 4.270 4.270 4.488 -0.218 RESID 854 (P): CA 66.336 66.336 61.860 4.476 RESID 854 (P): CB 32.256 32.256 33.133 -0.877 RESID 855 (D): N 114.865 114.865 119.262 -4.397 RESID 855 (D): HA 4.349 4.349 4.271 0.078 RESID 855 (D): CA 56.913 56.913 57.203 -0.290 RESID 855 (D): CB 39.244 39.244 40.908 -1.664 RESID 855 (D): H 8.801 8.801 8.304 0.497 RESID 856 (Q): N 121.465 121.465 118.712 2.753 RESID 856 (Q): HA 4.199 4.199 4.307 -0.108 RESID 856 (Q): CA 58.317 58.317 59.306 -0.989 RESID 856 (Q): CB 29.247 29.247 28.316 0.931 RESID 856 (Q): H 7.472 7.472 8.492 -1.020 RESID 857 (A): N 122.805 122.805 122.322 0.483 RESID 857 (A): HA 3.799 3.799 3.930 -0.131 RESID 857 (A): CA 56.303 56.303 55.853 0.450 RESID 857 (A): CB 17.944 17.944 18.275 -0.331 RESID 857 (A): H 8.882 8.882 8.311 0.571 RESID 858 (E): N 114.094 114.094 118.686 -4.592 RESID 858 (E): HA 4.024 4.024 4.046 -0.022 RESID 858 (E): CA 58.682 58.682 58.456 0.226 RESID 858 (E): CB 28.639 28.639 29.219 -0.580 RESID 858 (E): H 8.155 8.155 7.835 0.320 RESID 859 (Y): N 120.665 120.665 122.514 -1.849 RESID 859 (Y): HA 4.084 4.084 4.176 -0.092 RESID 859 (Y): CA 61.006 61.006 61.288 -0.282 RESID 859 (Y): CB 38.687 38.687 38.158 0.529 RESID 859 (Y): H 7.708 7.708 8.512 -0.804 RESID 860 (C): N 115.812 115.812 117.034 -1.222 RESID 860 (C): HA 4.158 4.158 3.398 0.760 RESID 860 (C): CA 64.254 64.254 64.054 0.200 RESID 860 (C): CB 27.304 27.304 26.846 0.458 RESID 860 (C): H 8.113 8.113 7.952 0.161 RESID 861 (I): N 120.078 120.078 120.248 -0.170 RESID 861 (I): HA 3.339 3.339 3.596 -0.257 RESID 861 (I): CA 65.643 65.643 65.294 0.349 RESID 861 (I): CB 38.714 38.714 37.680 1.034 RESID 861 (I): H 8.453 8.453 7.798 0.655 RESID 862 (A): N 116.691 116.691 122.229 -5.538 RESID 862 (A): HA 4.209 4.209 4.026 0.183 RESID 862 (A): CA 53.222 53.222 54.979 -1.757 RESID 862 (A): CB 19.002 19.002 18.875 0.127 RESID 862 (A): H 7.307 7.307 8.277 -0.970 RESID 863 (R): N 117.226 117.226 116.058 1.168 RESID 863 (R): HA 4.274 4.274 4.405 -0.131 RESID 863 (R): CA 56.051 56.051 56.922 -0.871 RESID 863 (R): CB 31.389 31.389 30.623 0.766 RESID 863 (R): H 7.358 7.358 7.554 -0.196 RESID 864 (M): N 117.583 117.583 118.321 -0.738 RESID 864 (M): HA 4.561 4.561 4.461 0.100 RESID 864 (M): CA 54.927 54.927 55.900 -0.973 RESID 864 (M): CB 37.418 37.418 34.402 3.016 RESID 864 (M): H 7.153 7.153 7.424 -0.271 RESID 865 (A): N 124.643 124.643 125.694 -1.051 RESID 865 (A): HA 3.866 3.866 4.621 -0.755 RESID 865 (A): CA 49.194 49.194 49.778 -0.584 RESID 865 (A): CB 18.647 18.647 18.258 0.389 RESID 865 (A): H 8.557 8.557 8.140 0.417 RESID 866 (P): HA 4.496 4.496 4.486 0.010 RESID 866 (P): CA 62.724 62.724 62.929 -0.205 RESID 866 (P): CB 31.980 31.980 30.353 1.627 RESID 867 (Y): N 122.461 122.461 126.190 -3.729 RESID 867 (Y): HA 4.728 4.728 4.478 0.250 RESID 867 (Y): CA 57.096 57.096 56.529 0.567 RESID 867 (Y): CB 39.175 39.175 38.385 0.790 RESID 867 (Y): H 8.128 8.128 8.187 -0.059 RESID 868 (T): HA 4.351 4.351 4.653 -0.302 RESID 868 (T): CA 60.271 60.271 60.281 -0.010 RESID 868 (T): CB 68.737 68.737 71.400 -2.663 RESID 869 (G): CA 44.914 44.914 45.124 -0.210 RESID 870 (P): HA 4.329 4.329 4.503 -0.174 RESID 870 (P): CA 64.697 64.697 63.972 0.725 RESID 870 (P): CB 31.579 31.579 32.206 -0.628 RESID 871 (D): N 116.207 116.207 117.765 -1.558 RESID 871 (D): HA 4.604 4.604 4.564 0.040 RESID 871 (D): CA 52.749 52.749 54.656 -1.907 RESID 871 (D): CB 38.929 38.929 40.377 -1.448 RESID 871 (D): H 9.267 9.267 8.313 0.954 RESID 872 (S): N 112.349 112.349 115.293 -2.944 RESID 872 (S): HA 3.497 3.497 4.514 -1.017 RESID 872 (S): CA 59.065 59.065 57.905 1.160 RESID 872 (S): CB 63.125 63.125 64.955 -1.830 RESID 872 (S): H 7.487 7.487 7.468 0.019 RESID 873 (V): N 113.567 113.567 113.918 -0.351 RESID 873 (V): HA 4.729 4.729 4.607 0.122 RESID 873 (V): CA 58.044 58.044 57.898 0.145 RESID 873 (V): CB 32.911 32.911 32.862 0.049 RESID 873 (V): H 6.411 6.411 8.042 -1.631 RESID 874 (P): HA 4.296 4.296 4.420 -0.124 RESID 874 (P): CA 64.335 64.335 63.823 0.512 RESID 874 (P): CB 31.515 31.515 31.799 -0.284 RESID 875 (G): N 112.118 112.118 107.362 4.756 RESID 875 (G): CA 45.557 45.557 44.512 1.045 RESID 875 (G): H 8.800 8.800 8.068 0.732 RESID 876 (A): N 120.262 120.262 124.330 -4.068 RESID 876 (A): HA 4.100 4.100 5.527 -1.427 RESID 876 (A): CA 53.073 53.073 50.234 2.839 RESID 876 (A): CB 20.508 20.508 21.640 -1.133 RESID 876 (A): H 7.762 7.762 7.740 0.022 RESID 877 (L): N 125.695 125.695 120.961 4.734 RESID 877 (L): HA 4.776 4.776 5.186 -0.410 RESID 877 (L): CA 54.269 54.269 53.669 0.600 RESID 877 (L): CB 44.799 44.799 46.983 -2.184 RESID 877 (L): H 9.595 9.595 9.339 0.256 RESID 878 (D): N 119.823 119.823 121.510 -1.687 RESID 878 (D): HA 4.879 4.879 4.568 0.311 RESID 878 (D): CA 51.997 51.997 52.524 -0.527 RESID 878 (D): CB 40.781 40.781 41.612 -0.831 RESID 878 (D): H 9.031 9.031 7.904 1.127 RESID 879 (Y): N 126.556 126.556 122.976 3.580 RESID 879 (Y): HA 4.591 4.591 4.327 0.264 RESID 879 (Y): CA 59.396 59.396 59.721 -0.325 RESID 879 (Y): CB 37.321 37.321 38.028 -0.707 RESID 879 (Y): H 7.456 7.456 8.003 -0.547 RESID 880 (M): N 119.958 119.958 114.254 5.704 RESID 880 (M): HA 4.605 4.605 4.804 -0.199 RESID 880 (M): CA 56.044 56.044 56.558 -0.514 RESID 880 (M): CB 30.101 30.101 33.840 -3.739 RESID 880 (M): H 7.627 7.627 7.665 -0.038 RESID 881 (S): N 114.328 114.328 115.851 -1.523 RESID 881 (S): HA 4.471 4.471 4.613 -0.142 RESID 881 (S): CA 58.917 58.917 57.483 1.434 RESID 881 (S): CB 64.447 64.447 63.641 0.806 RESID 881 (S): H 7.726 7.726 8.110 -0.384 RESID 882 (F): N 122.735 122.735 120.022 2.713 RESID 882 (F): HA 4.722 4.722 4.397 0.325 RESID 882 (F): CA 59.231 59.231 57.454 1.777 RESID 882 (F): CB 40.285 40.285 39.153 1.132 RESID 882 (F): H 7.385 7.385 7.620 -0.235 RESID 883 (S): N 120.156 120.156 116.659 3.497 RESID 883 (S): HA 4.299 4.299 4.421 -0.122 RESID 883 (S): CA 57.280 57.280 57.177 0.103 RESID 883 (S): CB 64.601 64.601 63.732 0.869 RESID 883 (S): H 7.472 7.472 8.515 -1.043 RESID 884 (T): N 110.683 110.683 120.943 -10.260 RESID 884 (T): HA 3.966 3.966 4.166 -0.200 RESID 884 (T): CA 63.465 63.465 63.479 -0.014 RESID 884 (T): CB 68.899 68.899 68.372 0.527 RESID 884 (T): H 7.996 7.996 8.350 -0.354 RESID 885 (A): N 125.456 125.456 122.765 2.691 RESID 885 (A): HA 4.236 4.236 4.399 -0.163 RESID 885 (A): CA 52.030 52.030 51.662 0.368 RESID 885 (A): CB 19.225 19.225 19.069 0.156 RESID 885 (A): H 7.905 7.905 7.340 0.565 RESID 886 (L): N 120.638 120.638 117.021 3.617 RESID 886 (L): HA 4.002 4.002 3.830 0.172 RESID 886 (L): CA 55.462 55.462 55.238 0.224 RESID 886 (L): CB 42.265 42.265 41.001 1.264 RESID 886 (L): H 8.079 8.079 7.168 0.911 RESID 887 (Y): N 121.526 121.526 118.483 3.043 RESID 887 (Y): HA 4.356 4.356 4.300 0.056 RESID 887 (Y): CA 58.750 58.750 59.194 -0.444 RESID 887 (Y): CB 38.569 38.569 37.951 0.618 RESID 887 (Y): H 8.267 8.267 8.170 0.097 RESID 888 (G): N 112.379 112.379 109.201 3.178 RESID 888 (G): CA 45.090 45.090 44.592 0.498 RESID 888 (G): H 8.087 8.087 7.693 0.394 RESID 889 (E): N 120.255 120.255 120.311 -0.056 RESID 889 (E): HA 4.256 4.256 4.902 -0.646 RESID 889 (E): CA 56.445 56.445 55.782 0.663 RESID 889 (E): CB 30.393 30.393 32.345 -1.952 RESID 889 (E): H 7.994 7.994 8.988 -0.994 RESID 890 (S): N 116.375 116.375 117.563 -1.188 RESID 890 (S): HA 4.415 4.415 5.043 -0.628 RESID 890 (S): CA 58.204 58.204 57.667 0.537 RESID 890 (S): CB 63.913 63.913 66.253 -2.340 RESID 890 (S): H 8.329 8.329 8.603 -0.274 RESID 891 (D): N 123.017 123.017 120.059 2.958 RESID 891 (D): HA 4.610 4.610 5.278 -0.668 RESID 891 (D): CA 54.371 54.371 53.696 0.675 RESID 891 (D): CB 41.013 41.013 43.042 -2.029 RESID 891 (D): H 8.394 8.394 8.684 -0.290 N HA C CA CB H RESID 743 (I): 0.771 0.343 ----- -1.393 0.220 0.522 RESID 744 (S): 2.146 -0.144 ----- 0.606 0.410 0.361 RESID 745 (Q): -1.779 -0.156 ----- -0.408 -0.287 0.054 RESID 746 (E): -0.865 -0.113 ----- 1.249 -0.594 1.007 RESID 747 (Q): 0.254 -0.649 ----- -0.540 0.724 -0.618 RESID 748 (M): 3.572 -0.233 ----- -1.237 -1.501 0.252 RESID 749 (N): -0.931 0.001 ----- -0.027 -1.058 0.728 RESID 750 (E): 3.866 0.078 ----- 0.921 -0.498 -0.532 RESID 751 (F): -2.657 0.650 ----- -1.215 -1.653 0.167 RESID 752 (R): 0.356 0.202 ----- 1.386 1.324 0.923 RESID 753 (A): -1.289 -0.198 ----- 0.881 -0.005 0.317 RESID 754 (S): 0.547 0.261 ----- 2.973 0.757 0.605 RESID 755 (F): 3.418 -0.306 ----- 3.352 1.268 1.042 RESID 756 (N): 0.102 0.042 ----- 3.135 -1.072 0.869 RESID 757 (H): -1.630 -0.254 ----- 0.221 -0.805 0.451 RESID 758 (F): -3.663 -0.209 ----- 2.442 -1.783 0.178 RESID 759 (D): -0.233 0.151 ----- -2.590 -2.437 -0.377 RESID 760 (R): -1.446 -0.233 ----- -0.570 -0.330 -0.516 RESID 761 (D): -0.028 -0.320 ----- -1.124 -1.609 -0.123 RESID 762 (H): -1.555 -0.049 ----- -0.636 -1.256 0.028 RESID 763 (S): 0.906 -0.033 ----- -0.015 1.207 -0.058 RESID 764 (G): 6.288 ----- ----- -0.201 ----- 2.086 RESID 765 (T): -3.264 -0.390 ----- -2.033 1.138 -0.227 RESID 766 (L): -0.270 0.279 ----- -1.565 -0.868 0.532 RESID 767 (G): 0.191 ----- ----- 0.313 ----- 0.103 RESID 768 (P): ----- -0.213 ----- 0.910 -0.043 ----- RESID 769 (E): -1.866 -0.111 ----- 0.959 0.106 -0.331 RESID 770 (E): 3.266 0.043 ----- 0.151 1.404 -0.570 RESID 771 (F): -4.410 0.075 ----- -2.000 -0.680 0.175 RESID 772 (K): 1.355 -0.389 ----- 2.295 1.112 0.560 RESID 773 (A): -2.004 -0.107 ----- 1.230 -1.230 -0.277 RESID 774 (C): 1.689 -0.863 ----- -0.342 -0.124 -0.107 RESID 775 (L): 0.836 0.149 ----- 1.799 0.007 0.890 RESID 776 (I): 1.671 1.477 ----- 0.952 0.899 1.647 RESID 777 (S): 5.181 0.073 ----- 1.294 -0.166 0.469 RESID 778 (L): 3.961 0.076 ----- 1.026 0.128 0.497 RESID 779 (G): -0.666 ----- ----- 0.253 ----- 0.573 RESID 780 (Y): 1.533 -0.519 ----- 4.119 -0.258 0.583 RESID 781 (D): 6.264 0.027 ----- -1.035 -0.777 -0.197 RESID 782 (I): 9.112 0.015 ----- -0.953 -2.624 0.400 RESID 783 (G): 5.565 ----- ----- 0.248 ----- 0.021 RESID 784 (N): 2.006 0.592 ----- -2.562 -0.432 -0.545 RESID 785 (D): 1.672 -0.320 ----- 1.626 -3.367 0.455 RESID 786 (P): ----- -0.001 ----- 1.002 -0.196 ----- RESID 787 (Q): 0.518 -0.230 ----- 1.288 -1.524 -0.492 RESID 788 (G): 4.920 ----- ----- 0.327 ----- 0.402 RESID 789 (E): -0.094 -0.087 ----- 0.168 0.073 -0.001 RESID 790 (A): 0.433 -0.012 ----- -0.173 -0.753 0.299 RESID 791 (E): 3.297 0.573 ----- -0.485 -0.426 0.439 RESID 792 (F): -1.263 -0.174 ----- 0.409 0.026 -0.140 RESID 793 (A): -1.655 0.481 ----- 0.460 -0.321 0.527 RESID 794 (R): 1.671 -0.091 ----- 0.368 -0.100 0.375 RESID 795 (I): 0.944 -0.313 ----- 0.480 -0.099 -0.147 RESID 796 (M): 0.569 0.234 ----- -1.920 -1.768 0.482 RESID 797 (S): 1.238 -0.141 ----- 1.083 -0.605 0.209 RESID 798 (I): 4.149 -0.371 ----- 0.756 0.132 -0.427 RESID 799 (V): -2.512 0.167 ----- 1.884 1.667 -0.179 RESID 800 (D): -0.706 0.127 ----- 1.635 -0.364 0.531 RESID 801 (P): ----- -0.040 ----- 0.777 -0.305 ----- RESID 802 (N): -1.079 0.048 ----- 0.253 -1.744 1.310 RESID 803 (R): 1.502 -0.414 ----- 0.076 -0.674 0.076 RESID 804 (L): 6.676 -0.559 ----- 2.028 1.177 2.425 RESID 805 (G): 2.918 ----- ----- -0.878 ----- 2.612 RESID 806 (V): -5.136 0.252 ----- -1.601 1.825 -0.253 RESID 807 (V): -0.944 -0.200 ----- 0.201 0.804 0.092 RESID 808 (T): 0.071 -0.108 ----- 1.801 -0.785 0.311 RESID 809 (F): 3.790 -0.865 ----- 0.163 0.616 1.029 RESID 810 (Q): -0.544 -0.621 ----- 0.803 -0.313 0.708 RESID 811 (A): -0.597 -0.094 ----- 1.187 0.261 -0.017 RESID 812 (F): 0.844 -0.406 ----- -0.348 0.921 0.002 RESID 813 (I): -0.746 -0.845 ----- 0.788 -0.199 0.512 RESID 814 (D): 3.227 -0.182 ----- 0.397 -0.534 0.344 RESID 815 (F): 1.729 -0.340 ----- 0.644 -0.125 0.061 RESID 816 (M): -3.930 -0.292 ----- -1.191 -1.222 0.154 RESID 817 (S): 0.056 -0.146 ----- 0.339 0.030 -0.345 RESID 818 (R): 1.508 0.003 ----- 0.806 0.886 -0.735 RESID 819 (E): 1.930 0.035 ----- -1.807 1.633 0.426 RESID 820 (T): 2.902 0.775 ----- -0.376 1.207 0.359 RESID 821 (A): 2.389 -0.115 ----- 1.608 -1.708 0.722 RESID 822 (D): -1.046 -0.082 ----- -0.683 -0.643 -0.044 RESID 823 (T): -2.911 -0.281 ----- 1.137 -1.729 -0.039 RESID 824 (D): 1.929 0.097 ----- -1.989 -0.276 -0.364 RESID 825 (T): 1.272 -0.017 ----- -1.753 0.940 -0.464 RESID 826 (A): 0.551 0.043 ----- -0.034 0.235 0.932 RESID 827 (D): -0.415 0.118 ----- -1.318 -0.403 0.399 RESID 828 (Q): 2.493 0.005 ----- -0.469 -0.209 0.398 RESID 829 (V): 2.851 -0.271 ----- 1.005 -0.358 0.820 RESID 830 (M): 0.976 0.680 ----- 0.146 0.163 -0.366 RESID 831 (A): -1.648 0.118 ----- -0.029 0.444 0.055 RESID 832 (S): -1.212 0.060 ----- -0.402 -0.101 0.055 RESID 833 (F): 0.501 -0.418 ----- -0.378 0.750 0.153 RESID 834 (K): -1.221 0.090 ----- 1.244 0.392 0.140 RESID 835 (I): -1.504 -0.036 ----- -0.799 -0.237 -0.083 RESID 836 (L): 1.442 0.087 ----- -0.056 0.298 -0.349 RESID 837 (A): 0.431 -0.054 ----- -0.593 0.154 0.313 RESID 838 (G): 0.360 ----- ----- 0.194 ----- -0.515 RESID 839 (D): -1.736 -0.366 ----- 0.780 -2.303 0.623 RESID 840 (K): -3.168 -0.010 ----- -0.420 1.049 0.138 RESID 841 (N): -0.041 -0.010 ----- -0.640 0.034 -0.292 RESID 842 (Y): -1.705 0.191 ----- -1.353 0.233 -0.630 RESID 843 (I): -5.878 0.197 ----- 0.498 -0.001 -0.656 RESID 844 (T): -1.249 0.153 ----- -0.068 0.481 -0.043 RESID 845 (M): -0.532 -0.186 ----- -0.224 0.885 -0.072 RESID 846 (D): -1.894 -0.126 ----- 0.710 -0.158 -0.287 RESID 847 (E): 2.384 -0.303 ----- 0.823 -0.443 0.279 RESID 848 (L): -1.218 -0.204 ----- 0.977 0.532 0.246 RESID 849 (R): -1.220 -0.456 ----- 1.048 0.518 0.074 RESID 850 (R): -0.752 -0.168 ----- 0.605 -0.419 0.103 RESID 851 (E): -3.188 0.083 ----- -1.377 1.050 -0.277 RESID 852 (L): -2.913 -0.128 ----- 1.143 1.101 -0.063 RESID 853 (P): ----- -0.080 ----- 1.036 0.824 ----- RESID 854 (P): ----- -0.218 ----- 4.476 -0.877 ----- RESID 855 (D): -4.397 0.078 ----- -0.290 -1.664 0.497 RESID 856 (Q): 2.753 -0.108 ----- -0.989 0.931 -1.020 RESID 857 (A): 0.483 -0.131 ----- 0.450 -0.331 0.571 RESID 858 (E): -4.592 -0.022 ----- 0.226 -0.580 0.320 RESID 859 (Y): -1.849 -0.092 ----- -0.282 0.529 -0.804 RESID 860 (C): -1.222 0.760 ----- 0.200 0.458 0.161 RESID 861 (I): -0.170 -0.257 ----- 0.349 1.034 0.655 RESID 862 (A): -5.538 0.183 ----- -1.757 0.127 -0.970 RESID 863 (R): 1.168 -0.131 ----- -0.871 0.766 -0.196 RESID 864 (M): -0.738 0.100 ----- -0.973 3.016 -0.271 RESID 865 (A): -1.051 -0.755 ----- -0.584 0.389 0.417 RESID 866 (P): ----- 0.010 ----- -0.205 1.627 ----- RESID 867 (Y): -3.729 0.250 ----- 0.567 0.790 -0.059 RESID 868 (T): ----- -0.302 ----- -0.010 -2.663 ----- RESID 869 (G): ----- ----- ----- -0.210 ----- ----- RESID 870 (P): ----- -0.174 ----- 0.725 -0.628 ----- RESID 871 (D): -1.558 0.040 ----- -1.907 -1.448 0.954 RESID 872 (S): -2.944 -1.017 ----- 1.160 -1.830 0.019 RESID 873 (V): -0.351 0.122 ----- 0.145 0.049 -1.631 RESID 874 (P): ----- -0.124 ----- 0.512 -0.284 ----- RESID 875 (G): 4.756 ----- ----- 1.045 ----- 0.732 RESID 876 (A): -4.068 -1.427 ----- 2.839 -1.133 0.022 RESID 877 (L): 4.734 -0.410 ----- 0.600 -2.184 0.256 RESID 878 (D): -1.687 0.311 ----- -0.527 -0.831 1.127 RESID 879 (Y): 3.580 0.264 ----- -0.325 -0.707 -0.547 RESID 880 (M): 5.704 -0.199 ----- -0.514 -3.739 -0.038 RESID 881 (S): -1.523 -0.142 ----- 1.434 0.806 -0.384 RESID 882 (F): 2.713 0.325 ----- 1.777 1.132 -0.235 RESID 883 (S): 3.497 -0.122 ----- 0.103 0.869 -1.043 RESID 884 (T): -10.260 -0.200 ----- -0.014 0.527 -0.354 RESID 885 (A): 2.691 -0.163 ----- 0.368 0.156 0.565 RESID 886 (L): 3.617 0.172 ----- 0.224 1.264 0.911 RESID 887 (Y): 3.043 0.056 ----- -0.444 0.618 0.097 RESID 888 (G): 3.178 ----- ----- 0.498 ----- 0.394 RESID 889 (E): -0.056 -0.646 ----- 0.663 -1.952 -0.994 RESID 890 (S): -1.188 -0.628 ----- 0.537 -2.340 -0.274 RESID 891 (D): 2.958 -0.668 ----- 0.675 -2.029 -0.290 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 139 Average Difference: -0.315 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 160 Average Difference: 0.051 +/- 0.360 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: 1.227 ppm Count: 150 Average Difference: -0.228 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 140 Average Difference: 0.174 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 139 Average Difference: -0.162 +/- 0.614 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.096 0.429 RESID 742 (S): CA 58.148 58.148 59.419 -1.271 RESID 742 (S): CB 63.791 63.791 62.669 1.122 RESID 743 (I): N 122.172 122.172 121.734 0.438 RESID 743 (I): HA 4.362 4.362 4.004 0.358 RESID 743 (I): CA 60.421 60.421 62.307 -1.887 RESID 743 (I): CB 39.166 39.166 38.338 0.828 RESID 743 (I): H 8.132 8.132 8.603 -0.471 RESID 744 (S): N 123.144 123.144 121.270 1.874 RESID 744 (S): HA 4.449 4.449 4.545 -0.096 RESID 744 (S): CA 57.463 57.463 56.974 0.489 RESID 744 (S): CB 65.219 65.219 64.860 0.359 RESID 744 (S): H 8.848 8.848 8.456 0.392 RESID 745 (Q): N 121.619 121.619 124.097 -2.478 RESID 745 (Q): HA 3.952 3.952 4.109 -0.157 RESID 745 (Q): CA 58.768 58.768 59.137 -0.369 RESID 745 (Q): CB 28.512 28.512 28.712 -0.200 RESID 745 (Q): H 9.042 9.042 9.005 0.037 RESID 746 (E): N 118.648 118.648 119.460 -0.812 RESID 746 (E): HA 4.004 4.004 4.164 -0.160 RESID 746 (E): CA 60.223 60.223 58.917 1.306 RESID 746 (E): CB 28.854 28.854 29.508 -0.654 RESID 746 (E): H 8.721 8.721 7.858 0.863 RESID 747 (Q): N 120.463 120.463 119.963 0.500 RESID 747 (Q): HA 3.766 3.766 4.137 -0.371 RESID 747 (Q): CA 58.306 58.306 59.070 -0.764 RESID 747 (Q): CB 28.948 28.948 28.184 0.764 RESID 747 (Q): H 7.838 7.838 8.454 -0.616 RESID 748 (M): N 119.252 119.252 115.912 3.340 RESID 748 (M): HA 4.200 4.200 4.432 -0.232 RESID 748 (M): CA 58.096 58.096 59.230 -1.134 RESID 748 (M): CB 30.900 30.900 32.224 -1.324 RESID 748 (M): H 8.473 8.473 8.282 0.191 RESID 749 (N): N 117.740 117.740 118.965 -1.225 RESID 749 (N): HA 4.474 4.474 4.486 -0.012 RESID 749 (N): CA 55.795 55.795 55.947 -0.152 RESID 749 (N): CB 37.413 37.413 38.644 -1.231 RESID 749 (N): H 8.334 8.334 7.801 0.533 RESID 750 (E): N 122.848 122.848 118.920 3.928 RESID 750 (E): HA 4.204 4.204 4.143 0.061 RESID 750 (E): CA 59.341 59.341 58.339 1.002 RESID 750 (E): CB 29.184 29.184 29.719 -0.535 RESID 750 (E): H 7.838 7.838 8.305 -0.467 RESID 751 (F): N 120.177 120.177 122.867 -2.690 RESID 751 (F): HA 5.021 5.021 4.387 0.634 RESID 751 (F): CA 58.353 58.353 59.477 -1.124 RESID 751 (F): CB 37.797 37.797 39.479 -1.682 RESID 751 (F): H 8.785 8.785 8.702 0.083 RESID 752 (R): N 120.528 120.528 120.340 0.188 RESID 752 (R): HA 4.160 4.160 3.961 0.199 RESID 752 (R): CA 59.704 59.704 58.288 1.416 RESID 752 (R): CB 29.968 29.968 28.635 1.333 RESID 752 (R): H 9.016 9.016 8.108 0.908 RESID 753 (A): N 121.112 121.112 122.387 -1.275 RESID 753 (A): HA 4.245 4.245 4.452 -0.207 RESID 753 (A): CA 55.331 55.331 54.453 0.878 RESID 753 (A): CB 17.823 17.823 17.846 -0.023 RESID 753 (A): H 8.100 8.100 7.884 0.216 RESID 754 (S): N 115.589 115.589 115.039 0.550 RESID 754 (S): HA 4.452 4.452 4.247 0.205 RESID 754 (S): CA 62.675 62.675 59.752 2.923 RESID 754 (S): CB 63.359 63.359 62.629 0.730 RESID 754 (S): H 8.391 8.391 7.786 0.605 RESID 755 (F): N 121.886 121.886 118.625 3.261 RESID 755 (F): HA 3.642 3.642 3.951 -0.309 RESID 755 (F): CA 61.964 61.964 58.770 3.193 RESID 755 (F): CB 39.822 39.822 38.491 1.331 RESID 755 (F): H 8.675 8.675 7.640 1.035 RESID 756 (N): N 113.618 113.618 112.994 0.624 RESID 756 (N): HA 4.427 4.427 4.199 0.228 RESID 756 (N): CA 55.611 55.611 52.162 3.449 RESID 756 (N): CB 37.838 37.838 38.990 -1.152 RESID 756 (N): H 8.593 8.593 7.710 0.883 RESID 757 (H): N 119.679 119.679 121.269 -1.590 RESID 757 (H): HA 4.079 4.079 4.281 -0.202 RESID 757 (H): CA 59.344 59.344 58.399 0.945 RESID 757 (H): CB 29.889 29.889 30.192 -0.303 RESID 757 (H): H 8.139 8.139 7.663 0.476 RESID 758 (F): N 113.051 113.051 116.598 -3.547 RESID 758 (F): HA 4.061 4.061 4.384 -0.323 RESID 758 (F): CA 60.697 60.697 58.271 2.426 RESID 758 (F): CB 38.735 38.735 40.445 -1.710 RESID 758 (F): H 7.585 7.585 7.492 0.093 RESID 759 (D): N 120.916 120.916 121.184 -0.268 RESID 759 (D): HA 4.509 4.509 4.455 0.054 RESID 759 (D): CA 52.171 52.171 54.954 -2.783 RESID 759 (D): CB 38.009 38.009 40.514 -2.505 RESID 759 (D): H 7.423 7.423 7.898 -0.475 RESID 760 (R): N 124.819 124.819 127.552 -2.733 RESID 760 (R): HA 3.768 3.768 4.050 -0.282 RESID 760 (R): CA 58.275 58.275 58.770 -0.495 RESID 760 (R): CB 30.249 30.249 30.671 -0.422 RESID 760 (R): H 7.781 7.781 8.320 -0.539 RESID 761 (D): N 113.673 113.673 112.784 0.889 RESID 761 (D): HA 4.483 4.483 4.716 -0.233 RESID 761 (D): CA 51.977 51.977 53.284 -1.307 RESID 761 (D): CB 39.522 39.522 41.193 -1.671 RESID 761 (D): H 7.821 7.821 7.991 -0.170 RESID 762 (H): N 114.966 114.966 116.913 -1.947 RESID 762 (H): HA 4.161 4.161 4.190 -0.029 RESID 762 (H): CA 56.618 56.618 56.731 -0.113 RESID 762 (H): CB 26.380 26.380 28.636 -2.256 RESID 762 (H): H 7.744 7.744 7.969 -0.225 RESID 763 (S): N 115.077 115.077 113.402 1.675 RESID 763 (S): HA 4.336 4.336 4.355 -0.019 RESID 763 (S): CA 59.860 59.860 59.200 0.660 RESID 763 (S): CB 65.192 65.192 64.321 0.871 RESID 763 (S): H 8.726 8.726 7.979 0.747 RESID 764 (G): N 116.915 116.915 110.301 6.614 RESID 764 (G): CA 45.449 45.449 45.658 -0.209 RESID 764 (G): H 11.017 11.017 8.693 2.324 RESID 765 (T): N 107.334 107.334 110.704 -3.370 RESID 765 (T): HA 4.829 4.829 5.208 -0.379 RESID 765 (T): CA 58.759 58.759 60.801 -2.042 RESID 765 (T): CB 73.383 73.383 71.945 1.438 RESID 765 (T): H 7.693 7.693 8.056 -0.363 RESID 766 (L): N 124.664 124.664 124.700 -0.036 RESID 766 (L): HA 4.900 4.900 4.834 0.066 RESID 766 (L): CA 52.339 52.339 53.730 -1.391 RESID 766 (L): CB 42.339 42.339 43.097 -0.758 RESID 766 (L): H 9.209 9.209 8.726 0.483 RESID 767 (G): N 112.024 112.024 112.001 0.023 RESID 767 (G): CA 44.123 44.123 43.897 0.226 RESID 767 (G): H 8.910 8.910 9.113 -0.203 RESID 768 (P): HA 4.318 4.318 4.556 -0.238 RESID 768 (P): CA 67.127 67.127 66.098 1.029 RESID 768 (P): CB 32.029 32.029 32.122 -0.093 RESID 769 (E): N 115.246 115.246 117.158 -1.912 RESID 769 (E): HA 3.971 3.971 4.073 -0.102 RESID 769 (E): CA 59.621 59.621 58.794 0.827 RESID 769 (E): CB 28.628 28.628 29.010 -0.382 RESID 769 (E): H 8.622 8.622 8.978 -0.356 RESID 770 (E): N 121.127 121.127 118.266 2.861 RESID 770 (E): HA 4.272 4.272 4.256 0.016 RESID 770 (E): CA 58.497 58.497 58.324 0.173 RESID 770 (E): CB 31.372 31.372 29.924 1.448 RESID 770 (E): H 7.493 7.493 8.017 -0.524 RESID 771 (F): N 117.688 117.688 122.145 -4.457 RESID 771 (F): HA 4.355 4.355 4.264 0.091 RESID 771 (F): CA 58.625 58.625 60.718 -2.093 RESID 771 (F): CB 38.810 38.810 39.453 -0.643 RESID 771 (F): H 9.110 9.110 8.937 0.173 RESID 772 (K): N 119.789 119.789 118.541 1.248 RESID 772 (K): HA 3.313 3.313 3.664 -0.351 RESID 772 (K): CA 60.672 60.672 58.269 2.403 RESID 772 (K): CB 31.979 31.979 30.829 1.150 RESID 772 (K): H 8.594 8.594 8.011 0.583 RESID 773 (A): N 118.461 118.461 120.655 -2.194 RESID 773 (A): HA 3.881 3.881 4.020 -0.139 RESID 773 (A): CA 55.013 55.013 53.731 1.282 RESID 773 (A): CB 17.629 17.629 18.860 -1.231 RESID 773 (A): H 7.231 7.231 7.444 -0.213 RESID 774 (C): N 120.913 120.913 119.154 1.759 RESID 774 (C): HA 2.435 2.435 3.010 -0.575 RESID 774 (C): CA 61.174 61.174 61.825 -0.651 RESID 774 (C): CB 26.215 26.215 26.990 -0.775 RESID 774 (C): H 7.498 7.498 7.826 -0.328 RESID 775 (L): N 119.201 119.201 118.699 0.502 RESID 775 (L): HA 3.766 3.766 3.525 0.241 RESID 775 (L): CA 57.932 57.932 56.313 1.619 RESID 775 (L): CB 40.950 40.950 41.046 -0.096 RESID 775 (L): H 8.372 8.372 7.639 0.733 RESID 776 (I): N 121.051 121.051 117.897 3.154 RESID 776 (I): HA 4.090 4.090 2.490 1.600 RESID 776 (I): CA 65.244 65.244 64.213 1.031 RESID 776 (I): CB 37.991 37.991 37.174 0.817 RESID 776 (I): H 8.358 8.358 6.675 1.683 RESID 777 (S): N 119.109 119.109 114.453 4.656 RESID 777 (S): HA 4.291 4.291 4.188 0.103 RESID 777 (S): CA 61.725 61.725 60.209 1.516 RESID 777 (S): CB 62.995 62.995 62.742 0.253 RESID 777 (S): H 7.822 7.822 7.334 0.488 RESID 778 (L): N 121.208 121.208 117.493 3.715 RESID 778 (L): HA 4.506 4.506 4.455 0.051 RESID 778 (L): CA 54.999 54.999 53.800 1.198 RESID 778 (L): CB 42.670 42.670 42.492 0.178 RESID 778 (L): H 7.671 7.671 7.194 0.477 RESID 779 (G): N 106.232 106.232 106.870 -0.638 RESID 779 (G): CA 45.287 45.287 45.214 0.073 RESID 779 (G): H 7.897 7.897 7.188 0.709 RESID 780 (Y): N 120.772 120.772 117.381 3.391 RESID 780 (Y): HA 4.142 4.142 4.575 -0.433 RESID 780 (Y): CA 59.231 59.231 55.403 3.828 RESID 780 (Y): CB 38.341 38.341 38.528 -0.187 RESID 780 (Y): H 8.072 8.072 7.341 0.731 RESID 781 (D): N 124.304 124.304 117.631 6.673 RESID 781 (D): HA 4.665 4.665 4.663 0.002 RESID 781 (D): CA 53.148 53.148 54.164 -1.016 RESID 781 (D): CB 39.804 39.804 40.718 -0.914 RESID 781 (D): H 8.862 8.862 9.094 -0.232 RESID 782 (I): N 122.271 122.271 113.159 9.112 RESID 782 (I): HA 4.341 4.341 4.351 -0.010 RESID 782 (I): CA 58.992 58.992 59.086 -0.094 RESID 782 (I): CB 37.907 37.907 40.368 -2.462 RESID 782 (I): H 7.344 7.344 6.899 0.445 RESID 783 (G): N 112.322 112.322 106.850 5.472 RESID 783 (G): CA 44.523 44.523 44.212 0.311 RESID 783 (G): H 8.122 8.122 7.851 0.271 RESID 784 (N): N 118.727 118.727 118.561 0.166 RESID 784 (N): HA 4.882 4.882 4.907 -0.025 RESID 784 (N): CA 52.098 52.098 52.988 -0.890 RESID 784 (N): CB 37.424 37.424 38.657 -1.232 RESID 784 (N): H 8.452 8.452 8.450 0.002 RESID 785 (D): N 119.826 119.826 120.679 -0.853 RESID 785 (D): HA 4.778 4.778 4.762 0.016 RESID 785 (D): CA 52.164 52.164 52.300 -0.136 RESID 785 (D): CB 39.657 39.657 40.527 -0.870 RESID 785 (D): H 8.145 8.145 7.789 0.356 RESID 786 (P): HA 4.271 4.271 4.413 -0.142 RESID 786 (P): CA 66.265 66.265 64.674 1.591 RESID 786 (P): CB 32.011 32.011 32.039 -0.028 RESID 787 (Q): N 118.097 118.097 116.989 1.108 RESID 787 (Q): HA 4.141 4.141 4.322 -0.181 RESID 787 (Q): CA 59.115 59.115 57.611 1.504 RESID 787 (Q): CB 27.732 27.732 28.711 -0.979 RESID 787 (Q): H 8.409 8.409 8.533 -0.124 RESID 788 (G): N 113.421 113.421 108.494 4.927 RESID 788 (G): CA 47.317 47.317 46.929 0.388 RESID 788 (G): H 8.644 8.644 8.860 -0.216 RESID 789 (E): N 121.223 121.223 121.275 -0.052 RESID 789 (E): HA 4.148 4.148 4.261 -0.113 RESID 789 (E): CA 59.344 59.344 59.259 0.085 RESID 789 (E): CB 29.435 29.435 29.332 0.103 RESID 789 (E): H 8.514 8.514 8.206 0.308 RESID 790 (A): N 122.879 122.879 122.514 0.365 RESID 790 (A): HA 4.247 4.247 4.214 0.033 RESID 790 (A): CA 54.907 54.907 55.096 -0.188 RESID 790 (A): CB 17.780 17.780 18.452 -0.672 RESID 790 (A): H 8.024 8.024 7.620 0.404 RESID 791 (E): N 122.622 122.622 119.171 3.451 RESID 791 (E): HA 4.687 4.687 4.108 0.579 RESID 791 (E): CA 58.134 58.134 58.556 -0.422 RESID 791 (E): CB 29.061 29.061 29.471 -0.410 RESID 791 (E): H 8.280 8.280 7.948 0.332 RESID 792 (F): N 119.949 119.949 121.223 -1.274 RESID 792 (F): HA 4.038 4.038 4.222 -0.184 RESID 792 (F): CA 61.812 61.812 61.140 0.672 RESID 792 (F): CB 38.598 38.598 38.520 0.078 RESID 792 (F): H 8.722 8.722 8.859 -0.137 RESID 793 (A): N 119.652 119.652 121.399 -1.747 RESID 793 (A): HA 3.854 3.854 3.290 0.564 RESID 793 (A): CA 54.902 54.902 54.425 0.477 RESID 793 (A): CB 17.628 17.628 17.853 -0.225 RESID 793 (A): H 8.163 8.163 7.662 0.501 RESID 794 (R): N 121.092 121.092 119.398 1.694 RESID 794 (R): HA 3.910 3.910 3.993 -0.083 RESID 794 (R): CA 59.471 59.471 59.118 0.353 RESID 794 (R): CB 30.092 30.092 30.194 -0.102 RESID 794 (R): H 8.034 8.034 7.560 0.474 RESID 795 (I): N 121.394 121.394 120.553 0.841 RESID 795 (I): HA 3.388 3.388 3.716 -0.328 RESID 795 (I): CA 65.848 65.848 65.399 0.449 RESID 795 (I): CB 38.209 38.209 38.296 -0.087 RESID 795 (I): H 8.049 8.049 8.068 -0.019 RESID 796 (M): N 119.012 119.012 118.728 0.284 RESID 796 (M): HA 4.155 4.155 3.971 0.184 RESID 796 (M): CA 56.470 56.470 58.025 -1.555 RESID 796 (M): CB 29.892 29.892 31.417 -1.525 RESID 796 (M): H 8.589 8.589 8.252 0.337 RESID 797 (S): N 114.132 114.132 112.770 1.362 RESID 797 (S): HA 4.097 4.097 4.225 -0.128 RESID 797 (S): CA 61.231 61.231 60.220 1.011 RESID 797 (S): CB 62.895 62.895 63.501 -0.606 RESID 797 (S): H 7.732 7.732 7.517 0.215 RESID 798 (I): N 120.873 120.873 116.411 4.462 RESID 798 (I): HA 3.818 3.818 4.175 -0.357 RESID 798 (I): CA 63.875 63.875 63.118 0.757 RESID 798 (I): CB 38.863 38.863 38.663 0.200 RESID 798 (I): H 7.352 7.352 7.756 -0.404 RESID 799 (V): N 110.552 110.552 113.013 -2.461 RESID 799 (V): HA 4.243 4.243 4.071 0.172 RESID 799 (V): CA 62.616 62.616 60.716 1.900 RESID 799 (V): CB 32.416 32.416 30.742 1.674 RESID 799 (V): H 7.648 7.648 7.868 -0.220 RESID 800 (D): N 119.435 119.435 120.220 -0.785 RESID 800 (D): HA 5.225 5.225 5.105 0.120 RESID 800 (D): CA 51.715 51.715 50.048 1.667 RESID 800 (D): CB 41.086 41.086 41.426 -0.340 RESID 800 (D): H 8.074 8.074 7.496 0.578 RESID 801 (P): HA 4.331 4.331 4.395 -0.064 RESID 801 (P): CA 64.819 64.819 63.911 0.908 RESID 801 (P): CB 31.689 31.689 32.019 -0.330 RESID 802 (N): N 115.164 115.164 116.154 -0.990 RESID 802 (N): HA 4.760 4.760 4.718 0.042 RESID 802 (N): CA 52.998 52.998 52.704 0.294 RESID 802 (N): CB 37.952 37.952 39.698 -1.746 RESID 802 (N): H 8.949 8.949 7.626 1.323 RESID 803 (R): N 117.446 117.446 116.201 1.245 RESID 803 (R): HA 3.830 3.830 4.249 -0.419 RESID 803 (R): CA 56.888 56.888 56.928 -0.040 RESID 803 (R): CB 26.354 26.354 27.192 -0.838 RESID 803 (R): H 7.958 7.958 7.923 0.035 RESID 804 (L): N 123.307 123.307 116.792 6.515 RESID 804 (L): HA 4.156 4.156 4.725 -0.569 RESID 804 (L): CA 56.373 56.373 54.319 2.054 RESID 804 (L): CB 42.930 42.930 41.816 1.115 RESID 804 (L): H 10.591 10.591 8.187 2.404 RESID 805 (G): N 110.516 110.516 107.286 3.230 RESID 805 (G): CA 44.944 44.944 45.691 -0.747 RESID 805 (G): H 11.001 11.001 8.237 2.764 RESID 806 (V): N 109.840 109.840 114.627 -4.787 RESID 806 (V): HA 4.571 4.571 4.372 0.199 RESID 806 (V): CA 58.566 58.566 59.350 -0.784 RESID 806 (V): CB 36.853 36.853 35.049 1.804 RESID 806 (V): H 6.831 6.831 7.027 -0.196 RESID 807 (V): N 122.184 122.184 122.349 -0.165 RESID 807 (V): HA 4.167 4.167 4.409 -0.242 RESID 807 (V): CA 61.644 61.644 60.758 0.887 RESID 807 (V): CB 32.383 32.383 32.135 0.248 RESID 807 (V): H 9.007 9.007 8.813 0.194 RESID 808 (T): N 117.391 117.391 117.479 -0.088 RESID 808 (T): HA 4.593 4.593 4.612 -0.019 RESID 808 (T): CA 60.615 60.615 58.838 1.777 RESID 808 (T): CB 70.695 70.695 71.395 -0.700 RESID 808 (T): H 7.925 7.925 7.716 0.209 RESID 809 (F): N 122.236 122.236 118.517 3.719 RESID 809 (F): HA 3.640 3.640 4.492 -0.852 RESID 809 (F): CA 61.749 61.749 61.614 0.135 RESID 809 (F): CB 38.177 38.177 37.550 0.627 RESID 809 (F): H 9.349 9.349 8.071 1.278 RESID 810 (Q): N 116.788 116.788 117.303 -0.515 RESID 810 (Q): HA 3.598 3.598 4.200 -0.602 RESID 810 (Q): CA 58.582 58.582 57.847 0.735 RESID 810 (Q): CB 28.199 28.199 28.487 -0.288 RESID 810 (Q): H 8.572 8.572 7.942 0.630 RESID 811 (A): N 121.208 121.208 122.127 -0.919 RESID 811 (A): HA 4.119 4.119 4.190 -0.071 RESID 811 (A): CA 54.911 54.911 53.810 1.101 RESID 811 (A): CB 19.265 19.265 18.826 0.439 RESID 811 (A): H 7.667 7.667 7.685 -0.018 RESID 812 (F): N 119.805 119.805 118.887 0.918 RESID 812 (F): HA 3.980 3.980 4.381 -0.401 RESID 812 (F): CA 61.740 61.740 62.113 -0.373 RESID 812 (F): CB 39.670 39.670 38.743 0.927 RESID 812 (F): H 8.400 8.400 8.359 0.041 RESID 813 (I): N 118.098 118.098 118.546 -0.448 RESID 813 (I): HA 3.146 3.146 4.004 -0.858 RESID 813 (I): CA 63.299 63.299 62.371 0.928 RESID 813 (I): CB 36.202 36.202 36.381 -0.179 RESID 813 (I): H 8.364 8.364 7.849 0.515 RESID 814 (D): N 123.528 123.528 120.611 2.917 RESID 814 (D): HA 4.196 4.196 4.359 -0.163 RESID 814 (D): CA 57.680 57.680 57.523 0.157 RESID 814 (D): CB 40.236 40.236 40.805 -0.569 RESID 814 (D): H 8.221 8.221 7.855 0.366 RESID 815 (F): N 120.584 120.584 119.321 1.263 RESID 815 (F): HA 4.129 4.129 4.428 -0.299 RESID 815 (F): CA 61.084 61.084 60.717 0.367 RESID 815 (F): CB 39.698 39.698 39.607 0.091 RESID 815 (F): H 7.887 7.887 7.883 0.004 RESID 816 (M): N 116.960 116.960 118.928 -1.968 RESID 816 (M): HA 3.782 3.782 4.049 -0.267 RESID 816 (M): CA 55.662 55.662 57.205 -1.543 RESID 816 (M): CB 30.033 30.033 31.632 -1.599 RESID 816 (M): H 8.372 8.372 8.133 0.239 RESID 817 (S): N 114.277 114.277 112.171 2.106 RESID 817 (S): HA 4.194 4.194 4.337 -0.143 RESID 817 (S): CA 60.521 60.521 59.911 0.610 RESID 817 (S): CB 63.185 63.185 63.406 -0.221 RESID 817 (S): H 8.074 8.074 8.364 -0.290 RESID 818 (R): N 121.493 121.493 121.165 0.328 RESID 818 (R): HA 4.124 4.124 4.120 0.004 RESID 818 (R): CA 57.684 57.684 56.842 0.842 RESID 818 (R): CB 30.315 30.315 29.062 1.253 RESID 818 (R): H 7.288 7.288 8.102 -0.814 RESID 819 (E): N 119.737 119.737 118.149 1.588 RESID 819 (E): HA 4.101 4.101 4.138 -0.037 RESID 819 (E): CA 57.066 57.066 58.557 -1.491 RESID 819 (E): CB 30.491 30.491 29.133 1.358 RESID 819 (E): H 8.045 8.045 7.595 0.450 RESID 820 (T): N 112.128 112.128 110.007 2.121 RESID 820 (T): HA 4.280 4.280 4.012 0.268 RESID 820 (T): CA 62.055 62.055 62.408 -0.353 RESID 820 (T): CB 69.828 69.828 69.050 0.778 RESID 820 (T): H 7.760 7.760 7.354 0.406 RESID 821 (A): N 126.098 126.098 124.955 1.143 RESID 821 (A): HA 4.284 4.284 4.489 -0.205 RESID 821 (A): CA 52.726 52.726 51.149 1.577 RESID 821 (A): CB 19.304 19.304 20.732 -1.428 RESID 821 (A): H 7.957 7.957 7.391 0.566 RESID 822 (D): N 119.904 119.904 121.954 -2.050 RESID 822 (D): HA 4.613 4.613 4.581 0.032 RESID 822 (D): CA 54.335 54.335 55.355 -1.020 RESID 822 (D): CB 41.032 41.032 41.419 -0.387 RESID 822 (D): H 8.352 8.352 8.409 -0.057 RESID 823 (T): N 114.142 114.142 116.839 -2.697 RESID 823 (T): HA 4.278 4.278 4.551 -0.273 RESID 823 (T): CA 62.117 62.117 60.772 1.345 RESID 823 (T): CB 69.584 69.584 71.438 -1.854 RESID 823 (T): H 8.079 8.079 8.073 0.006 RESID 824 (D): N 123.261 123.261 119.995 3.266 RESID 824 (D): HA 4.657 4.657 4.608 0.049 RESID 824 (D): CA 54.786 54.786 56.121 -1.335 RESID 824 (D): CB 41.085 41.085 40.804 0.281 RESID 824 (D): H 8.431 8.431 8.778 -0.347 RESID 825 (T): N 114.932 114.932 115.362 -0.430 RESID 825 (T): HA 4.161 4.161 4.176 -0.015 RESID 825 (T): CA 63.109 63.109 65.055 -1.946 RESID 825 (T): CB 69.455 69.455 68.001 1.454 RESID 825 (T): H 8.155 8.155 8.603 -0.448 RESID 826 (A): N 124.961 124.961 124.683 0.278 RESID 826 (A): HA 4.160 4.160 4.134 0.026 RESID 826 (A): CA 54.392 54.392 54.182 0.210 RESID 826 (A): CB 18.610 18.610 17.984 0.626 RESID 826 (A): H 8.379 8.379 8.168 0.211 RESID 827 (D): N 117.765 117.765 118.278 -0.513 RESID 827 (D): HA 4.425 4.425 4.308 0.117 RESID 827 (D): CA 56.051 56.051 57.411 -1.360 RESID 827 (D): CB 40.559 40.559 40.907 -0.348 RESID 827 (D): H 8.250 8.250 7.875 0.375 RESID 828 (Q): N 120.523 120.523 118.510 2.013 RESID 828 (Q): HA 4.091 4.091 4.059 0.032 RESID 828 (Q): CA 57.814 57.814 58.277 -0.463 RESID 828 (Q): CB 28.549 28.549 28.600 -0.051 RESID 828 (Q): H 8.076 8.076 7.598 0.478 RESID 829 (V): N 120.970 120.970 119.816 1.154 RESID 829 (V): HA 3.525 3.525 3.890 -0.365 RESID 829 (V): CA 65.194 65.194 64.585 0.608 RESID 829 (V): CB 31.541 31.541 31.720 -0.179 RESID 829 (V): H 8.051 8.051 7.303 0.748 RESID 830 (M): N 119.572 119.572 120.204 -0.632 RESID 830 (M): HA 4.006 4.006 4.130 -0.124 RESID 830 (M): CA 57.977 57.977 57.877 0.100 RESID 830 (M): CB 31.995 31.995 31.826 0.169 RESID 830 (M): H 8.110 8.110 8.580 -0.470 RESID 831 (A): N 121.059 121.059 121.260 -0.201 RESID 831 (A): HA 4.045 4.045 3.376 0.669 RESID 831 (A): CA 54.501 54.501 54.044 0.457 RESID 831 (A): CB 18.067 18.067 17.593 0.474 RESID 831 (A): H 7.836 7.836 7.634 0.202 RESID 832 (S): N 114.256 114.256 115.668 -1.412 RESID 832 (S): HA 4.141 4.141 4.000 0.141 RESID 832 (S): CA 60.845 60.845 61.105 -0.260 RESID 832 (S): CB 62.613 62.613 62.876 -0.263 RESID 832 (S): H 7.714 7.714 7.642 0.072 RESID 833 (F): N 121.847 121.847 119.362 2.485 RESID 833 (F): HA 3.823 3.823 4.253 -0.430 RESID 833 (F): CA 58.627 58.627 57.818 0.809 RESID 833 (F): CB 38.127 38.127 37.465 0.662 RESID 833 (F): H 7.740 7.740 7.531 0.209 RESID 834 (K): N 118.759 118.759 120.763 -2.004 RESID 834 (K): HA 3.589 3.589 3.862 -0.273 RESID 834 (K): CA 59.384 59.384 58.272 1.112 RESID 834 (K): CB 32.143 32.143 32.200 -0.057 RESID 834 (K): H 7.843 7.843 7.789 0.054 RESID 835 (I): N 118.537 118.537 120.441 -1.904 RESID 835 (I): HA 3.736 3.736 3.705 0.031 RESID 835 (I): CA 63.714 63.714 64.940 -1.226 RESID 835 (I): CB 37.825 37.825 38.065 -0.240 RESID 835 (I): H 7.315 7.315 7.168 0.147 RESID 836 (L): N 121.201 121.201 119.030 2.171 RESID 836 (L): HA 3.955 3.955 3.801 0.154 RESID 836 (L): CA 57.074 57.074 57.395 -0.321 RESID 836 (L): CB 42.415 42.415 41.764 0.651 RESID 836 (L): H 7.625 7.625 8.249 -0.624 RESID 837 (A): N 119.184 119.184 118.394 0.790 RESID 837 (A): HA 3.895 3.895 3.960 -0.065 RESID 837 (A): CA 53.301 53.301 53.806 -0.505 RESID 837 (A): CB 19.338 19.338 18.932 0.406 RESID 837 (A): H 8.099 8.099 7.357 0.742 RESID 838 (G): N 107.030 107.030 107.237 -0.207 RESID 838 (G): CA 46.918 46.918 46.594 0.324 RESID 838 (G): H 7.676 7.676 8.176 -0.500 RESID 839 (D): N 122.291 122.291 124.407 -2.116 RESID 839 (D): HA 4.477 4.477 4.905 -0.428 RESID 839 (D): CA 54.511 54.511 52.905 1.606 RESID 839 (D): CB 40.181 40.181 41.930 -1.749 RESID 839 (D): H 8.704 8.704 8.103 0.601 RESID 840 (K): N 117.582 117.582 119.901 -2.319 RESID 840 (K): HA 4.301 4.301 4.355 -0.054 RESID 840 (K): CA 55.780 55.780 56.185 -0.405 RESID 840 (K): CB 33.710 33.710 32.909 0.801 RESID 840 (K): H 7.583 7.583 7.476 0.107 RESID 841 (N): N 116.678 116.678 116.592 0.086 RESID 841 (N): HA 4.611 4.611 4.510 0.101 RESID 841 (N): CA 53.466 53.466 54.349 -0.882 RESID 841 (N): CB 39.155 39.155 38.902 0.253 RESID 841 (N): H 8.693 8.693 8.991 -0.298 RESID 842 (Y): N 112.236 112.236 113.525 -1.289 RESID 842 (Y): HA 4.986 4.986 4.828 0.158 RESID 842 (Y): CA 54.918 54.918 56.116 -1.198 RESID 842 (Y): CB 40.595 40.595 40.487 0.108 RESID 842 (Y): H 6.637 6.637 7.277 -0.640 RESID 843 (I): N 115.475 115.475 122.222 -6.747 RESID 843 (I): HA 4.792 4.792 4.583 0.209 RESID 843 (I): CA 58.957 58.957 58.243 0.714 RESID 843 (I): CB 43.009 43.009 42.684 0.324 RESID 843 (I): H 8.630 8.630 9.263 -0.633 RESID 844 (T): N 117.169 117.169 118.746 -1.577 RESID 844 (T): HA 5.370 5.370 5.235 0.135 RESID 844 (T): CA 60.177 60.177 60.712 -0.535 RESID 844 (T): CB 71.088 71.088 70.535 0.553 RESID 844 (T): H 9.330 9.330 9.293 0.037 RESID 845 (M): N 119.860 119.860 120.247 -0.387 RESID 845 (M): HA 3.824 3.824 4.034 -0.210 RESID 845 (M): CA 60.321 60.321 60.367 -0.046 RESID 845 (M): CB 33.030 33.030 32.347 0.683 RESID 845 (M): H 8.556 8.556 8.750 -0.194 RESID 846 (D): N 116.363 116.363 117.446 -1.083 RESID 846 (D): HA 4.280 4.280 4.479 -0.199 RESID 846 (D): CA 57.404 57.404 56.519 0.885 RESID 846 (D): CB 40.584 40.584 40.279 0.305 RESID 846 (D): H 8.377 8.377 8.598 -0.221 RESID 847 (E): N 120.577 120.577 118.818 1.759 RESID 847 (E): HA 3.854 3.854 4.058 -0.204 RESID 847 (E): CA 59.657 59.657 58.926 0.731 RESID 847 (E): CB 29.660 29.660 29.916 -0.257 RESID 847 (E): H 7.855 7.855 7.715 0.140 RESID 848 (L): N 118.714 118.714 119.175 -0.461 RESID 848 (L): HA 3.822 3.822 4.096 -0.274 RESID 848 (L): CA 58.725 58.725 57.235 1.490 RESID 848 (L): CB 42.457 42.457 42.061 0.396 RESID 848 (L): H 7.849 7.849 7.481 0.368 RESID 849 (R): N 113.972 113.972 115.082 -1.110 RESID 849 (R): HA 3.924 3.924 4.496 -0.572 RESID 849 (R): CA 58.595 58.595 56.954 1.641 RESID 849 (R): CB 30.100 30.100 29.133 0.968 RESID 849 (R): H 8.053 8.053 7.771 0.282 RESID 850 (R): N 118.178 118.178 118.447 -0.269 RESID 850 (R): HA 4.193 4.193 4.425 -0.232 RESID 850 (R): CA 58.245 58.245 57.556 0.688 RESID 850 (R): CB 31.120 31.120 31.777 -0.657 RESID 850 (R): H 7.743 7.743 7.948 -0.205 RESID 851 (E): N 115.518 115.518 118.377 -2.859 RESID 851 (E): HA 4.350 4.350 4.382 -0.032 RESID 851 (E): CA 56.886 56.886 57.196 -0.309 RESID 851 (E): CB 31.590 31.590 31.532 0.058 RESID 851 (E): H 7.596 7.596 7.790 -0.194 RESID 852 (L): N 119.148 119.148 121.216 -2.068 RESID 852 (L): HA 4.894 4.894 5.293 -0.399 RESID 852 (L): CA 52.174 52.174 51.470 0.704 RESID 852 (L): CB 42.469 42.469 42.232 0.237 RESID 852 (L): H 7.890 7.890 7.983 -0.093 RESID 853 (P): HA 4.347 4.347 4.497 -0.150 RESID 853 (P): CA 65.119 65.119 64.100 1.019 RESID 853 (P): CB 31.631 31.631 30.194 1.437 RESID 854 (P): HA 4.270 4.270 4.537 -0.267 RESID 854 (P): CA 66.336 66.336 61.878 4.458 RESID 854 (P): CB 32.256 32.256 33.252 -0.996 RESID 855 (D): N 114.865 114.865 119.107 -4.242 RESID 855 (D): HA 4.349 4.349 4.422 -0.073 RESID 855 (D): CA 56.913 56.913 57.784 -0.871 RESID 855 (D): CB 39.244 39.244 41.013 -1.768 RESID 855 (D): H 8.801 8.801 8.388 0.413 RESID 856 (Q): N 121.465 121.465 118.638 2.827 RESID 856 (Q): HA 4.199 4.199 4.246 -0.047 RESID 856 (Q): CA 58.317 58.317 59.520 -1.203 RESID 856 (Q): CB 29.247 29.247 28.216 1.031 RESID 856 (Q): H 7.472 7.472 8.615 -1.143 RESID 857 (A): N 122.805 122.805 122.381 0.424 RESID 857 (A): HA 3.799 3.799 3.899 -0.100 RESID 857 (A): CA 56.303 56.303 56.289 0.014 RESID 857 (A): CB 17.944 17.944 18.294 -0.350 RESID 857 (A): H 8.882 8.882 8.173 0.709 RESID 858 (E): N 114.094 114.094 119.194 -5.100 RESID 858 (E): HA 4.024 4.024 4.024 -0.000 RESID 858 (E): CA 58.682 58.682 58.892 -0.210 RESID 858 (E): CB 28.639 28.639 28.955 -0.316 RESID 858 (E): H 8.155 8.155 7.923 0.232 RESID 859 (Y): N 120.665 120.665 122.035 -1.370 RESID 859 (Y): HA 4.084 4.084 4.196 -0.112 RESID 859 (Y): CA 61.006 61.006 60.951 0.055 RESID 859 (Y): CB 38.687 38.687 38.179 0.508 RESID 859 (Y): H 7.708 7.708 8.597 -0.889 RESID 860 (C): N 115.812 115.812 117.191 -1.379 RESID 860 (C): HA 4.158 4.158 3.376 0.782 RESID 860 (C): CA 64.254 64.254 64.084 0.170 RESID 860 (C): CB 27.304 27.304 26.997 0.308 RESID 860 (C): H 8.113 8.113 7.502 0.611 RESID 861 (I): N 120.078 120.078 120.032 0.046 RESID 861 (I): HA 3.339 3.339 3.706 -0.367 RESID 861 (I): CA 65.643 65.643 65.263 0.380 RESID 861 (I): CB 38.714 38.714 37.843 0.871 RESID 861 (I): H 8.453 8.453 8.094 0.359 RESID 862 (A): N 116.691 116.691 122.538 -5.847 RESID 862 (A): HA 4.209 4.209 4.053 0.156 RESID 862 (A): CA 53.222 53.222 55.036 -1.814 RESID 862 (A): CB 19.002 19.002 18.930 0.072 RESID 862 (A): H 7.307 7.307 8.291 -0.984 RESID 863 (R): N 117.226 117.226 116.368 0.858 RESID 863 (R): HA 4.274 4.274 4.381 -0.107 RESID 863 (R): CA 56.051 56.051 56.462 -0.411 RESID 863 (R): CB 31.389 31.389 30.511 0.878 RESID 863 (R): H 7.358 7.358 7.719 -0.361 RESID 864 (M): N 117.583 117.583 118.252 -0.669 RESID 864 (M): HA 4.561 4.561 4.368 0.193 RESID 864 (M): CA 54.927 54.927 56.221 -1.294 RESID 864 (M): CB 37.418 37.418 33.946 3.472 RESID 864 (M): H 7.153 7.153 7.332 -0.179 RESID 865 (A): N 124.643 124.643 125.714 -1.071 RESID 865 (A): HA 3.866 3.866 4.641 -0.775 RESID 865 (A): CA 49.194 49.194 49.673 -0.479 RESID 865 (A): CB 18.647 18.647 18.635 0.012 RESID 865 (A): H 8.557 8.557 8.191 0.366 RESID 866 (P): HA 4.496 4.496 4.551 -0.055 RESID 866 (P): CA 62.724 62.724 62.806 -0.082 RESID 866 (P): CB 31.980 31.980 30.425 1.555 RESID 867 (Y): N 122.461 122.461 126.494 -4.033 RESID 867 (Y): HA 4.728 4.728 4.571 0.157 RESID 867 (Y): CA 57.096 57.096 56.760 0.336 RESID 867 (Y): CB 39.175 39.175 38.111 1.064 RESID 867 (Y): H 8.128 8.128 8.101 0.027 RESID 868 (T): HA 4.351 4.351 4.570 -0.219 RESID 868 (T): CA 60.271 60.271 59.819 0.452 RESID 868 (T): CB 68.737 68.737 71.570 -2.833 RESID 869 (G): CA 44.914 44.914 45.401 -0.487 RESID 870 (P): HA 4.329 4.329 4.476 -0.147 RESID 870 (P): CA 64.697 64.697 63.984 0.713 RESID 870 (P): CB 31.579 31.579 32.194 -0.615 RESID 871 (D): N 116.207 116.207 117.068 -0.861 RESID 871 (D): HA 4.604 4.604 4.641 -0.037 RESID 871 (D): CA 52.749 52.749 53.974 -1.225 RESID 871 (D): CB 38.929 38.929 40.213 -1.284 RESID 871 (D): H 9.267 9.267 8.219 1.048 RESID 872 (S): N 112.349 112.349 115.252 -2.903 RESID 872 (S): HA 3.497 3.497 4.541 -1.044 RESID 872 (S): CA 59.065 59.065 57.765 1.300 RESID 872 (S): CB 63.125 63.125 64.668 -1.543 RESID 872 (S): H 7.487 7.487 7.277 0.210 RESID 873 (V): N 113.567 113.567 113.284 0.283 RESID 873 (V): HA 4.729 4.729 4.573 0.156 RESID 873 (V): CA 58.044 58.044 58.165 -0.121 RESID 873 (V): CB 32.911 32.911 32.425 0.486 RESID 873 (V): H 6.411 6.411 8.140 -1.729 RESID 874 (P): HA 4.296 4.296 4.455 -0.159 RESID 874 (P): CA 64.335 64.335 63.910 0.425 RESID 874 (P): CB 31.515 31.515 31.993 -0.478 RESID 875 (G): N 112.118 112.118 107.284 4.834 RESID 875 (G): CA 45.557 45.557 44.501 1.056 RESID 875 (G): H 8.800 8.800 8.120 0.680 RESID 876 (A): N 120.262 120.262 124.084 -3.822 RESID 876 (A): HA 4.100 4.100 5.638 -1.538 RESID 876 (A): CA 53.073 53.073 50.307 2.766 RESID 876 (A): CB 20.508 20.508 21.613 -1.105 RESID 876 (A): H 7.762 7.762 7.672 0.090 RESID 877 (L): N 125.695 125.695 121.283 4.412 RESID 877 (L): HA 4.776 4.776 5.134 -0.358 RESID 877 (L): CA 54.269 54.269 53.717 0.552 RESID 877 (L): CB 44.799 44.799 47.134 -2.335 RESID 877 (L): H 9.595 9.595 9.364 0.231 RESID 878 (D): N 119.823 119.823 121.425 -1.602 RESID 878 (D): HA 4.879 4.879 4.471 0.408 RESID 878 (D): CA 51.997 51.997 52.321 -0.324 RESID 878 (D): CB 40.781 40.781 41.387 -0.606 RESID 878 (D): H 9.031 9.031 8.183 0.848 RESID 879 (Y): N 126.556 126.556 123.890 2.666 RESID 879 (Y): HA 4.591 4.591 3.879 0.712 RESID 879 (Y): CA 59.396 59.396 59.346 0.050 RESID 879 (Y): CB 37.321 37.321 37.358 -0.037 RESID 879 (Y): H 7.456 7.456 7.814 -0.358 RESID 880 (M): N 119.958 119.958 114.286 5.672 RESID 880 (M): HA 4.605 4.605 4.652 -0.047 RESID 880 (M): CA 56.044 56.044 56.863 -0.819 RESID 880 (M): CB 30.101 30.101 33.477 -3.376 RESID 880 (M): H 7.627 7.627 7.313 0.314 RESID 881 (S): N 114.328 114.328 115.703 -1.375 RESID 881 (S): HA 4.471 4.471 4.556 -0.085 RESID 881 (S): CA 58.917 58.917 57.430 1.487 RESID 881 (S): CB 64.447 64.447 63.610 0.837 RESID 881 (S): H 7.726 7.726 8.101 -0.375 RESID 882 (F): N 122.735 122.735 119.587 3.148 RESID 882 (F): HA 4.722 4.722 4.332 0.390 RESID 882 (F): CA 59.231 59.231 56.792 2.439 RESID 882 (F): CB 40.285 40.285 38.667 1.618 RESID 882 (F): H 7.385 7.385 7.628 -0.243 RESID 883 (S): N 120.156 120.156 117.443 2.713 RESID 883 (S): HA 4.299 4.299 4.368 -0.069 RESID 883 (S): CA 57.280 57.280 58.356 -1.076 RESID 883 (S): CB 64.601 64.601 63.901 0.700 RESID 883 (S): H 7.472 7.472 8.436 -0.964 RESID 884 (T): N 110.683 110.683 116.620 -5.937 RESID 884 (T): HA 3.966 3.966 4.251 -0.285 RESID 884 (T): CA 63.465 63.465 62.883 0.582 RESID 884 (T): CB 68.899 68.899 68.891 0.008 RESID 884 (T): H 7.996 7.996 8.172 -0.176 RESID 885 (A): N 125.456 125.456 123.036 2.420 RESID 885 (A): HA 4.236 4.236 4.428 -0.192 RESID 885 (A): CA 52.030 52.030 52.355 -0.326 RESID 885 (A): CB 19.225 19.225 19.064 0.161 RESID 885 (A): H 7.905 7.905 8.040 -0.135 RESID 886 (L): N 120.638 120.638 117.065 3.573 RESID 886 (L): HA 4.002 4.002 4.397 -0.395 RESID 886 (L): CA 55.462 55.462 53.597 1.865 RESID 886 (L): CB 42.265 42.265 44.608 -2.343 RESID 886 (L): H 8.079 8.079 7.388 0.691 RESID 887 (Y): N 121.526 121.526 118.547 2.979 RESID 887 (Y): HA 4.356 4.356 4.643 -0.287 RESID 887 (Y): CA 58.750 58.750 58.537 0.213 RESID 887 (Y): CB 38.569 38.569 38.364 0.205 RESID 887 (Y): H 8.267 8.267 7.761 0.506 RESID 888 (G): N 112.379 112.379 106.777 5.602 RESID 888 (G): CA 45.090 45.090 44.680 0.410 RESID 888 (G): H 8.087 8.087 7.369 0.718 RESID 889 (E): N 120.255 120.255 119.032 1.223 RESID 889 (E): HA 4.256 4.256 4.661 -0.405 RESID 889 (E): CA 56.445 56.445 56.652 -0.207 RESID 889 (E): CB 30.393 30.393 31.879 -1.486 RESID 889 (E): H 7.994 7.994 8.709 -0.715 RESID 890 (S): N 116.375 116.375 115.370 1.005 RESID 890 (S): HA 4.415 4.415 4.655 -0.240 RESID 890 (S): CA 58.204 58.204 58.527 -0.323 RESID 890 (S): CB 63.913 63.913 63.918 -0.005 RESID 890 (S): H 8.329 8.329 8.369 -0.040 RESID 891 (D): N 123.017 123.017 121.401 1.616 RESID 891 (D): HA 4.610 4.610 4.886 -0.276 RESID 891 (D): CA 54.371 54.371 54.929 -0.558 RESID 891 (D): CB 41.013 41.013 41.322 -0.309 RESID 891 (D): H 8.394 8.394 8.377 0.017 N HA C CA CB H RESID 743 (I): 0.438 0.358 ----- -1.887 0.828 -0.471 RESID 744 (S): 1.874 -0.096 ----- 0.489 0.359 0.392 RESID 745 (Q): -2.478 -0.157 ----- -0.369 -0.200 0.037 RESID 746 (E): -0.812 -0.160 ----- 1.306 -0.654 0.863 RESID 747 (Q): 0.500 -0.371 ----- -0.764 0.764 -0.616 RESID 748 (M): 3.340 -0.232 ----- -1.134 -1.324 0.191 RESID 749 (N): -1.225 -0.012 ----- -0.152 -1.231 0.533 RESID 750 (E): 3.928 0.061 ----- 1.002 -0.535 -0.467 RESID 751 (F): -2.690 0.634 ----- -1.124 -1.682 0.083 RESID 752 (R): 0.188 0.199 ----- 1.416 1.333 0.908 RESID 753 (A): -1.275 -0.207 ----- 0.878 -0.023 0.216 RESID 754 (S): 0.550 0.205 ----- 2.923 0.730 0.605 RESID 755 (F): 3.261 -0.309 ----- 3.193 1.331 1.035 RESID 756 (N): 0.624 0.228 ----- 3.449 -1.152 0.883 RESID 757 (H): -1.590 -0.202 ----- 0.945 -0.303 0.476 RESID 758 (F): -3.547 -0.323 ----- 2.426 -1.710 0.093 RESID 759 (D): -0.268 0.054 ----- -2.783 -2.505 -0.475 RESID 760 (R): -2.733 -0.282 ----- -0.495 -0.422 -0.539 RESID 761 (D): 0.889 -0.233 ----- -1.307 -1.671 -0.170 RESID 762 (H): -1.947 -0.029 ----- -0.113 -2.256 -0.225 RESID 763 (S): 1.675 -0.019 ----- 0.660 0.871 0.747 RESID 764 (G): 6.614 ----- ----- -0.209 ----- 2.324 RESID 765 (T): -3.370 -0.379 ----- -2.042 1.438 -0.363 RESID 766 (L): -0.036 0.066 ----- -1.391 -0.758 0.483 RESID 767 (G): 0.023 ----- ----- 0.226 ----- -0.203 RESID 768 (P): ----- -0.238 ----- 1.029 -0.093 ----- RESID 769 (E): -1.912 -0.102 ----- 0.827 -0.382 -0.356 RESID 770 (E): 2.861 0.016 ----- 0.173 1.448 -0.524 RESID 771 (F): -4.457 0.091 ----- -2.093 -0.643 0.173 RESID 772 (K): 1.248 -0.351 ----- 2.403 1.150 0.583 RESID 773 (A): -2.194 -0.139 ----- 1.282 -1.231 -0.213 RESID 774 (C): 1.759 -0.575 ----- -0.651 -0.775 -0.328 RESID 775 (L): 0.502 0.241 ----- 1.619 -0.096 0.733 RESID 776 (I): 3.154 1.600 ----- 1.031 0.817 1.683 RESID 777 (S): 4.656 0.103 ----- 1.516 0.253 0.488 RESID 778 (L): 3.715 0.051 ----- 1.198 0.178 0.477 RESID 779 (G): -0.638 ----- ----- 0.073 ----- 0.709 RESID 780 (Y): 3.391 -0.433 ----- 3.828 -0.187 0.731 RESID 781 (D): 6.673 0.002 ----- -1.016 -0.914 -0.232 RESID 782 (I): 9.112 -0.010 ----- -0.094 -2.462 0.445 RESID 783 (G): 5.472 ----- ----- 0.311 ----- 0.271 RESID 784 (N): 0.166 -0.025 ----- -0.890 -1.232 0.002 RESID 785 (D): -0.853 0.016 ----- -0.136 -0.870 0.356 RESID 786 (P): ----- -0.142 ----- 1.591 -0.028 ----- RESID 787 (Q): 1.108 -0.181 ----- 1.504 -0.979 -0.124 RESID 788 (G): 4.927 ----- ----- 0.388 ----- -0.216 RESID 789 (E): -0.052 -0.113 ----- 0.085 0.103 0.308 RESID 790 (A): 0.365 0.033 ----- -0.188 -0.672 0.404 RESID 791 (E): 3.451 0.579 ----- -0.422 -0.410 0.332 RESID 792 (F): -1.274 -0.184 ----- 0.672 0.078 -0.137 RESID 793 (A): -1.747 0.564 ----- 0.477 -0.225 0.501 RESID 794 (R): 1.694 -0.083 ----- 0.353 -0.102 0.474 RESID 795 (I): 0.841 -0.328 ----- 0.449 -0.087 -0.019 RESID 796 (M): 0.284 0.184 ----- -1.555 -1.525 0.337 RESID 797 (S): 1.362 -0.128 ----- 1.011 -0.606 0.215 RESID 798 (I): 4.462 -0.357 ----- 0.757 0.200 -0.404 RESID 799 (V): -2.461 0.172 ----- 1.900 1.674 -0.220 RESID 800 (D): -0.785 0.120 ----- 1.667 -0.340 0.578 RESID 801 (P): ----- -0.064 ----- 0.908 -0.330 ----- RESID 802 (N): -0.990 0.042 ----- 0.294 -1.746 1.323 RESID 803 (R): 1.245 -0.419 ----- -0.040 -0.838 0.035 RESID 804 (L): 6.515 -0.569 ----- 2.054 1.115 2.404 RESID 805 (G): 3.230 ----- ----- -0.747 ----- 2.764 RESID 806 (V): -4.787 0.199 ----- -0.784 1.804 -0.196 RESID 807 (V): -0.165 -0.242 ----- 0.887 0.248 0.194 RESID 808 (T): -0.088 -0.019 ----- 1.777 -0.700 0.209 RESID 809 (F): 3.719 -0.852 ----- 0.135 0.627 1.278 RESID 810 (Q): -0.515 -0.602 ----- 0.735 -0.288 0.630 RESID 811 (A): -0.919 -0.071 ----- 1.101 0.439 -0.018 RESID 812 (F): 0.918 -0.401 ----- -0.373 0.927 0.041 RESID 813 (I): -0.448 -0.858 ----- 0.928 -0.179 0.515 RESID 814 (D): 2.917 -0.163 ----- 0.157 -0.569 0.366 RESID 815 (F): 1.263 -0.299 ----- 0.367 0.091 0.004 RESID 816 (M): -1.968 -0.267 ----- -1.543 -1.599 0.239 RESID 817 (S): 2.106 -0.143 ----- 0.610 -0.221 -0.290 RESID 818 (R): 0.328 0.004 ----- 0.842 1.253 -0.814 RESID 819 (E): 1.588 -0.037 ----- -1.491 1.358 0.450 RESID 820 (T): 2.121 0.268 ----- -0.353 0.778 0.406 RESID 821 (A): 1.143 -0.205 ----- 1.577 -1.428 0.566 RESID 822 (D): -2.050 0.032 ----- -1.020 -0.387 -0.057 RESID 823 (T): -2.697 -0.273 ----- 1.345 -1.854 0.006 RESID 824 (D): 3.266 0.049 ----- -1.335 0.281 -0.347 RESID 825 (T): -0.430 -0.015 ----- -1.946 1.454 -0.448 RESID 826 (A): 0.278 0.026 ----- 0.210 0.626 0.211 RESID 827 (D): -0.513 0.117 ----- -1.360 -0.348 0.375 RESID 828 (Q): 2.013 0.032 ----- -0.463 -0.051 0.478 RESID 829 (V): 1.154 -0.365 ----- 0.608 -0.179 0.748 RESID 830 (M): -0.632 -0.124 ----- 0.100 0.169 -0.470 RESID 831 (A): -0.201 0.669 ----- 0.457 0.474 0.202 RESID 832 (S): -1.412 0.141 ----- -0.260 -0.263 0.072 RESID 833 (F): 2.485 -0.430 ----- 0.809 0.662 0.209 RESID 834 (K): -2.004 -0.273 ----- 1.112 -0.057 0.054 RESID 835 (I): -1.904 0.031 ----- -1.226 -0.240 0.147 RESID 836 (L): 2.171 0.154 ----- -0.321 0.651 -0.624 RESID 837 (A): 0.790 -0.065 ----- -0.505 0.406 0.742 RESID 838 (G): -0.207 ----- ----- 0.324 ----- -0.500 RESID 839 (D): -2.116 -0.428 ----- 1.606 -1.749 0.601 RESID 840 (K): -2.319 -0.054 ----- -0.405 0.801 0.107 RESID 841 (N): 0.086 0.101 ----- -0.882 0.253 -0.298 RESID 842 (Y): -1.289 0.158 ----- -1.198 0.108 -0.640 RESID 843 (I): -6.747 0.209 ----- 0.714 0.324 -0.633 RESID 844 (T): -1.577 0.135 ----- -0.535 0.553 0.037 RESID 845 (M): -0.387 -0.210 ----- -0.046 0.683 -0.194 RESID 846 (D): -1.083 -0.199 ----- 0.885 0.305 -0.221 RESID 847 (E): 1.759 -0.204 ----- 0.731 -0.257 0.140 RESID 848 (L): -0.461 -0.274 ----- 1.490 0.396 0.368 RESID 849 (R): -1.110 -0.572 ----- 1.641 0.968 0.282 RESID 850 (R): -0.269 -0.232 ----- 0.688 -0.657 -0.205 RESID 851 (E): -2.859 -0.032 ----- -0.309 0.058 -0.194 RESID 852 (L): -2.068 -0.399 ----- 0.704 0.237 -0.093 RESID 853 (P): ----- -0.150 ----- 1.019 1.437 ----- RESID 854 (P): ----- -0.267 ----- 4.458 -0.996 ----- RESID 855 (D): -4.242 -0.073 ----- -0.871 -1.768 0.413 RESID 856 (Q): 2.827 -0.047 ----- -1.203 1.031 -1.143 RESID 857 (A): 0.424 -0.100 ----- 0.014 -0.350 0.709 RESID 858 (E): -5.100 -0.000 ----- -0.210 -0.316 0.232 RESID 859 (Y): -1.370 -0.112 ----- 0.055 0.508 -0.889 RESID 860 (C): -1.379 0.782 ----- 0.170 0.308 0.611 RESID 861 (I): 0.046 -0.367 ----- 0.380 0.871 0.359 RESID 862 (A): -5.847 0.156 ----- -1.814 0.072 -0.984 RESID 863 (R): 0.858 -0.107 ----- -0.411 0.878 -0.361 RESID 864 (M): -0.669 0.193 ----- -1.294 3.472 -0.179 RESID 865 (A): -1.071 -0.775 ----- -0.479 0.012 0.366 RESID 866 (P): ----- -0.055 ----- -0.082 1.555 ----- RESID 867 (Y): -4.033 0.157 ----- 0.336 1.064 0.027 RESID 868 (T): ----- -0.219 ----- 0.452 -2.833 ----- RESID 869 (G): ----- ----- ----- -0.487 ----- ----- RESID 870 (P): ----- -0.147 ----- 0.713 -0.615 ----- RESID 871 (D): -0.861 -0.037 ----- -1.225 -1.284 1.048 RESID 872 (S): -2.903 -1.044 ----- 1.300 -1.543 0.210 RESID 873 (V): 0.283 0.156 ----- -0.121 0.486 -1.729 RESID 874 (P): ----- -0.159 ----- 0.425 -0.478 ----- RESID 875 (G): 4.834 ----- ----- 1.056 ----- 0.680 RESID 876 (A): -3.822 -1.538 ----- 2.766 -1.105 0.090 RESID 877 (L): 4.412 -0.358 ----- 0.552 -2.335 0.231 RESID 878 (D): -1.602 0.408 ----- -0.324 -0.606 0.848 RESID 879 (Y): 2.666 0.712 ----- 0.050 -0.037 -0.358 RESID 880 (M): 5.672 -0.047 ----- -0.819 -3.376 0.314 RESID 881 (S): -1.375 -0.085 ----- 1.487 0.837 -0.375 RESID 882 (F): 3.148 0.390 ----- 2.439 1.618 -0.243 RESID 883 (S): 2.713 -0.069 ----- -1.076 0.700 -0.964 RESID 884 (T): -5.937 -0.285 ----- 0.582 0.008 -0.176 RESID 885 (A): 2.420 -0.192 ----- -0.326 0.161 -0.135 RESID 886 (L): 3.573 -0.395 ----- 1.865 -2.343 0.691 RESID 887 (Y): 2.979 -0.287 ----- 0.213 0.205 0.506 RESID 888 (G): 5.602 ----- ----- 0.410 ----- 0.718 RESID 889 (E): 1.223 -0.405 ----- -0.207 -1.486 -0.715 RESID 890 (S): 1.005 -0.240 ----- -0.323 -0.005 -0.040 RESID 891 (D): 1.616 -0.276 ----- -0.558 -0.309 0.017 DATA CS_STAT_INFO N RMS: 2.762 ppm Count: 139 Average Difference: -0.358 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 160 Average Difference: 0.061 +/- 0.352 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: 1.236 ppm Count: 150 Average Difference: -0.270 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 140 Average Difference: 0.129 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 139 Average Difference: -0.166 +/- 0.621 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.224 0.301 RESID 742 (S): CA 58.148 58.148 60.124 -1.976 RESID 742 (S): CB 63.791 63.791 63.059 0.732 RESID 743 (I): N 122.172 122.172 121.634 0.538 RESID 743 (I): HA 4.362 4.362 4.147 0.215 RESID 743 (I): CA 60.421 60.421 61.013 -0.592 RESID 743 (I): CB 39.166 39.166 39.131 0.035 RESID 743 (I): H 8.132 8.132 8.180 -0.048 RESID 744 (S): N 123.144 123.144 122.647 0.497 RESID 744 (S): HA 4.449 4.449 4.729 -0.280 RESID 744 (S): CA 57.463 57.463 57.031 0.432 RESID 744 (S): CB 65.219 65.219 65.858 -0.639 RESID 744 (S): H 8.848 8.848 8.308 0.540 RESID 745 (Q): N 121.619 121.619 121.380 0.239 RESID 745 (Q): HA 3.952 3.952 4.151 -0.199 RESID 745 (Q): CA 58.768 58.768 59.020 -0.252 RESID 745 (Q): CB 28.512 28.512 28.671 -0.159 RESID 745 (Q): H 9.042 9.042 9.120 -0.078 RESID 746 (E): N 118.648 118.648 119.008 -0.360 RESID 746 (E): HA 4.004 4.004 4.192 -0.188 RESID 746 (E): CA 60.223 60.223 58.531 1.692 RESID 746 (E): CB 28.854 28.854 29.356 -0.502 RESID 746 (E): H 8.721 8.721 8.437 0.284 RESID 747 (Q): N 120.463 120.463 120.519 -0.056 RESID 747 (Q): HA 3.766 3.766 4.102 -0.336 RESID 747 (Q): CA 58.306 58.306 58.829 -0.523 RESID 747 (Q): CB 28.948 28.948 28.569 0.379 RESID 747 (Q): H 7.838 7.838 8.336 -0.498 RESID 748 (M): N 119.252 119.252 115.276 3.976 RESID 748 (M): HA 4.200 4.200 4.448 -0.248 RESID 748 (M): CA 58.096 58.096 59.152 -1.056 RESID 748 (M): CB 30.900 30.900 32.325 -1.425 RESID 748 (M): H 8.473 8.473 8.090 0.383 RESID 749 (N): N 117.740 117.740 118.320 -0.580 RESID 749 (N): HA 4.474 4.474 4.557 -0.083 RESID 749 (N): CA 55.795 55.795 55.537 0.258 RESID 749 (N): CB 37.413 37.413 38.788 -1.375 RESID 749 (N): H 8.334 8.334 7.745 0.589 RESID 750 (E): N 122.848 122.848 118.596 4.252 RESID 750 (E): HA 4.204 4.204 4.191 0.013 RESID 750 (E): CA 59.341 59.341 58.204 1.137 RESID 750 (E): CB 29.184 29.184 29.848 -0.664 RESID 750 (E): H 7.838 7.838 8.348 -0.510 RESID 751 (F): N 120.177 120.177 122.949 -2.772 RESID 751 (F): HA 5.021 5.021 4.372 0.649 RESID 751 (F): CA 58.353 58.353 59.642 -1.290 RESID 751 (F): CB 37.797 37.797 39.473 -1.676 RESID 751 (F): H 8.785 8.785 8.732 0.053 RESID 752 (R): N 120.528 120.528 120.023 0.505 RESID 752 (R): HA 4.160 4.160 3.937 0.223 RESID 752 (R): CA 59.704 59.704 58.367 1.337 RESID 752 (R): CB 29.968 29.968 28.677 1.291 RESID 752 (R): H 9.016 9.016 8.082 0.934 RESID 753 (A): N 121.112 121.112 122.542 -1.430 RESID 753 (A): HA 4.245 4.245 4.466 -0.221 RESID 753 (A): CA 55.331 55.331 54.499 0.832 RESID 753 (A): CB 17.823 17.823 17.885 -0.062 RESID 753 (A): H 8.100 8.100 7.957 0.143 RESID 754 (S): N 115.589 115.589 115.054 0.535 RESID 754 (S): HA 4.452 4.452 4.203 0.249 RESID 754 (S): CA 62.675 62.675 59.740 2.935 RESID 754 (S): CB 63.359 63.359 62.576 0.783 RESID 754 (S): H 8.391 8.391 7.847 0.544 RESID 755 (F): N 121.886 121.886 119.228 2.658 RESID 755 (F): HA 3.642 3.642 3.913 -0.271 RESID 755 (F): CA 61.964 61.964 59.022 2.942 RESID 755 (F): CB 39.822 39.822 38.525 1.297 RESID 755 (F): H 8.675 8.675 7.609 1.066 RESID 756 (N): N 113.618 113.618 114.180 -0.562 RESID 756 (N): HA 4.427 4.427 4.185 0.242 RESID 756 (N): CA 55.611 55.611 52.968 2.643 RESID 756 (N): CB 37.838 37.838 39.049 -1.211 RESID 756 (N): H 8.593 8.593 7.690 0.903 RESID 757 (H): N 119.679 119.679 120.211 -0.532 RESID 757 (H): HA 4.079 4.079 4.307 -0.228 RESID 757 (H): CA 59.344 59.344 59.339 0.005 RESID 757 (H): CB 29.889 29.889 30.228 -0.339 RESID 757 (H): H 8.139 8.139 7.423 0.716 RESID 758 (F): N 113.051 113.051 116.096 -3.045 RESID 758 (F): HA 4.061 4.061 4.524 -0.463 RESID 758 (F): CA 60.697 60.697 58.471 2.226 RESID 758 (F): CB 38.735 38.735 40.465 -1.730 RESID 758 (F): H 7.585 7.585 7.512 0.073 RESID 759 (D): N 120.916 120.916 120.945 -0.029 RESID 759 (D): HA 4.509 4.509 4.395 0.114 RESID 759 (D): CA 52.171 52.171 54.843 -2.672 RESID 759 (D): CB 38.009 38.009 40.332 -2.323 RESID 759 (D): H 7.423 7.423 7.658 -0.235 RESID 760 (R): N 124.819 124.819 127.541 -2.722 RESID 760 (R): HA 3.768 3.768 4.024 -0.256 RESID 760 (R): CA 58.275 58.275 58.989 -0.714 RESID 760 (R): CB 30.249 30.249 30.634 -0.385 RESID 760 (R): H 7.781 7.781 8.216 -0.435 RESID 761 (D): N 113.673 113.673 113.167 0.506 RESID 761 (D): HA 4.483 4.483 4.832 -0.349 RESID 761 (D): CA 51.977 51.977 53.258 -1.281 RESID 761 (D): CB 39.522 39.522 40.947 -1.425 RESID 761 (D): H 7.821 7.821 8.161 -0.340 RESID 762 (H): N 114.966 114.966 116.368 -1.402 RESID 762 (H): HA 4.161 4.161 4.231 -0.070 RESID 762 (H): CA 56.618 56.618 56.997 -0.379 RESID 762 (H): CB 26.380 26.380 27.806 -1.426 RESID 762 (H): H 7.744 7.744 7.821 -0.077 RESID 763 (S): N 115.077 115.077 114.015 1.062 RESID 763 (S): HA 4.336 4.336 4.361 -0.025 RESID 763 (S): CA 59.860 59.860 59.791 0.069 RESID 763 (S): CB 65.192 65.192 64.002 1.190 RESID 763 (S): H 8.726 8.726 8.201 0.525 RESID 764 (G): N 116.915 116.915 110.299 6.616 RESID 764 (G): CA 45.449 45.449 45.672 -0.223 RESID 764 (G): H 11.017 11.017 8.893 2.124 RESID 765 (T): N 107.334 107.334 110.787 -3.453 RESID 765 (T): HA 4.829 4.829 5.253 -0.424 RESID 765 (T): CA 58.759 58.759 60.853 -2.094 RESID 765 (T): CB 73.383 73.383 71.941 1.442 RESID 765 (T): H 7.693 7.693 8.073 -0.380 RESID 766 (L): N 124.664 124.664 124.675 -0.011 RESID 766 (L): HA 4.900 4.900 4.821 0.079 RESID 766 (L): CA 52.339 52.339 53.721 -1.382 RESID 766 (L): CB 42.339 42.339 43.057 -0.718 RESID 766 (L): H 9.209 9.209 8.823 0.386 RESID 767 (G): N 112.024 112.024 112.019 0.005 RESID 767 (G): CA 44.123 44.123 43.947 0.176 RESID 767 (G): H 8.910 8.910 9.116 -0.206 RESID 768 (P): HA 4.318 4.318 4.565 -0.247 RESID 768 (P): CA 67.127 67.127 66.116 1.011 RESID 768 (P): CB 32.029 32.029 31.939 0.090 RESID 769 (E): N 115.246 115.246 116.834 -1.588 RESID 769 (E): HA 3.971 3.971 4.056 -0.085 RESID 769 (E): CA 59.621 59.621 58.857 0.764 RESID 769 (E): CB 28.628 28.628 28.329 0.299 RESID 769 (E): H 8.622 8.622 9.062 -0.440 RESID 770 (E): N 121.127 121.127 118.390 2.737 RESID 770 (E): HA 4.272 4.272 4.259 0.013 RESID 770 (E): CA 58.497 58.497 58.158 0.339 RESID 770 (E): CB 31.372 31.372 29.786 1.586 RESID 770 (E): H 7.493 7.493 8.002 -0.509 RESID 771 (F): N 117.688 117.688 122.010 -4.322 RESID 771 (F): HA 4.355 4.355 4.264 0.091 RESID 771 (F): CA 58.625 58.625 60.715 -2.090 RESID 771 (F): CB 38.810 38.810 39.437 -0.627 RESID 771 (F): H 9.110 9.110 8.906 0.204 RESID 772 (K): N 119.789 119.789 118.497 1.292 RESID 772 (K): HA 3.313 3.313 3.642 -0.329 RESID 772 (K): CA 60.672 60.672 58.343 2.329 RESID 772 (K): CB 31.979 31.979 30.848 1.131 RESID 772 (K): H 8.594 8.594 7.991 0.603 RESID 773 (A): N 118.461 118.461 120.697 -2.236 RESID 773 (A): HA 3.881 3.881 4.058 -0.177 RESID 773 (A): CA 55.013 55.013 53.853 1.160 RESID 773 (A): CB 17.629 17.629 18.916 -1.287 RESID 773 (A): H 7.231 7.231 7.544 -0.313 RESID 774 (C): N 120.913 120.913 119.177 1.736 RESID 774 (C): HA 2.435 2.435 2.709 -0.274 RESID 774 (C): CA 61.174 61.174 61.667 -0.493 RESID 774 (C): CB 26.215 26.215 26.169 0.046 RESID 774 (C): H 7.498 7.498 7.794 -0.296 RESID 775 (L): N 119.201 119.201 118.495 0.706 RESID 775 (L): HA 3.766 3.766 3.516 0.250 RESID 775 (L): CA 57.932 57.932 56.258 1.674 RESID 775 (L): CB 40.950 40.950 40.982 -0.032 RESID 775 (L): H 8.372 8.372 7.585 0.787 RESID 776 (I): N 121.051 121.051 117.766 3.285 RESID 776 (I): HA 4.090 4.090 2.470 1.620 RESID 776 (I): CA 65.244 65.244 64.206 1.038 RESID 776 (I): CB 37.991 37.991 37.200 0.791 RESID 776 (I): H 8.358 8.358 6.667 1.691 RESID 777 (S): N 119.109 119.109 114.399 4.710 RESID 777 (S): HA 4.291 4.291 4.163 0.128 RESID 777 (S): CA 61.725 61.725 60.222 1.503 RESID 777 (S): CB 62.995 62.995 62.765 0.230 RESID 777 (S): H 7.822 7.822 7.314 0.508 RESID 778 (L): N 121.208 121.208 117.772 3.436 RESID 778 (L): HA 4.506 4.506 4.380 0.126 RESID 778 (L): CA 54.999 54.999 53.992 1.008 RESID 778 (L): CB 42.670 42.670 42.471 0.199 RESID 778 (L): H 7.671 7.671 7.109 0.562 RESID 779 (G): N 106.232 106.232 106.604 -0.372 RESID 779 (G): CA 45.287 45.287 44.917 0.370 RESID 779 (G): H 7.897 7.897 7.256 0.641 RESID 780 (Y): N 120.772 120.772 119.479 1.293 RESID 780 (Y): HA 4.142 4.142 4.584 -0.442 RESID 780 (Y): CA 59.231 59.231 55.258 3.973 RESID 780 (Y): CB 38.341 38.341 38.542 -0.201 RESID 780 (Y): H 8.072 8.072 7.449 0.623 RESID 781 (D): N 124.304 124.304 117.791 6.513 RESID 781 (D): HA 4.665 4.665 4.655 0.010 RESID 781 (D): CA 53.148 53.148 53.976 -0.828 RESID 781 (D): CB 39.804 39.804 40.592 -0.788 RESID 781 (D): H 8.862 8.862 9.036 -0.174 RESID 782 (I): N 122.271 122.271 113.468 8.803 RESID 782 (I): HA 4.341 4.341 4.337 0.004 RESID 782 (I): CA 58.992 58.992 59.115 -0.123 RESID 782 (I): CB 37.907 37.907 40.187 -2.280 RESID 782 (I): H 7.344 7.344 6.858 0.486 RESID 783 (G): N 112.322 112.322 106.996 5.326 RESID 783 (G): CA 44.523 44.523 44.186 0.337 RESID 783 (G): H 8.122 8.122 7.772 0.349 RESID 784 (N): N 118.727 118.727 117.929 0.798 RESID 784 (N): HA 4.882 4.882 4.800 0.082 RESID 784 (N): CA 52.098 52.098 52.669 -0.571 RESID 784 (N): CB 37.424 37.424 38.913 -1.489 RESID 784 (N): H 8.452 8.452 8.583 -0.131 RESID 785 (D): N 119.826 119.826 119.569 0.257 RESID 785 (D): HA 4.778 4.778 4.820 -0.042 RESID 785 (D): CA 52.164 52.164 51.975 0.189 RESID 785 (D): CB 39.657 39.657 40.831 -1.173 RESID 785 (D): H 8.145 8.145 7.641 0.504 RESID 786 (P): HA 4.271 4.271 4.420 -0.149 RESID 786 (P): CA 66.265 66.265 64.726 1.539 RESID 786 (P): CB 32.011 32.011 32.036 -0.025 RESID 787 (Q): N 118.097 118.097 116.971 1.126 RESID 787 (Q): HA 4.141 4.141 4.318 -0.177 RESID 787 (Q): CA 59.115 59.115 57.569 1.546 RESID 787 (Q): CB 27.732 27.732 28.672 -0.940 RESID 787 (Q): H 8.409 8.409 8.531 -0.122 RESID 788 (G): N 113.421 113.421 108.683 4.738 RESID 788 (G): CA 47.317 47.317 47.036 0.281 RESID 788 (G): H 8.644 8.644 8.873 -0.229 RESID 789 (E): N 121.223 121.223 121.240 -0.017 RESID 789 (E): HA 4.148 4.148 4.288 -0.140 RESID 789 (E): CA 59.344 59.344 59.392 -0.048 RESID 789 (E): CB 29.435 29.435 29.454 -0.019 RESID 789 (E): H 8.514 8.514 8.334 0.180 RESID 790 (A): N 122.879 122.879 122.657 0.222 RESID 790 (A): HA 4.247 4.247 4.215 0.032 RESID 790 (A): CA 54.907 54.907 55.116 -0.209 RESID 790 (A): CB 17.780 17.780 18.454 -0.674 RESID 790 (A): H 8.024 8.024 7.679 0.345 RESID 791 (E): N 122.622 122.622 119.220 3.402 RESID 791 (E): HA 4.687 4.687 4.094 0.593 RESID 791 (E): CA 58.134 58.134 58.724 -0.590 RESID 791 (E): CB 29.061 29.061 29.508 -0.447 RESID 791 (E): H 8.280 8.280 8.057 0.223 RESID 792 (F): N 119.949 119.949 120.991 -1.042 RESID 792 (F): HA 4.038 4.038 4.252 -0.214 RESID 792 (F): CA 61.812 61.812 60.981 0.831 RESID 792 (F): CB 38.598 38.598 38.584 0.014 RESID 792 (F): H 8.722 8.722 8.827 -0.105 RESID 793 (A): N 119.652 119.652 121.730 -2.078 RESID 793 (A): HA 3.854 3.854 3.281 0.573 RESID 793 (A): CA 54.902 54.902 54.482 0.420 RESID 793 (A): CB 17.628 17.628 17.834 -0.206 RESID 793 (A): H 8.163 8.163 7.808 0.355 RESID 794 (R): N 121.092 121.092 119.356 1.736 RESID 794 (R): HA 3.910 3.910 3.982 -0.072 RESID 794 (R): CA 59.471 59.471 59.197 0.274 RESID 794 (R): CB 30.092 30.092 30.198 -0.106 RESID 794 (R): H 8.034 8.034 7.598 0.436 RESID 795 (I): N 121.394 121.394 120.347 1.047 RESID 795 (I): HA 3.388 3.388 3.710 -0.322 RESID 795 (I): CA 65.848 65.848 65.408 0.440 RESID 795 (I): CB 38.209 38.209 38.224 -0.015 RESID 795 (I): H 8.049 8.049 7.745 0.304 RESID 796 (M): N 119.012 119.012 118.907 0.105 RESID 796 (M): HA 4.155 4.155 3.967 0.188 RESID 796 (M): CA 56.470 56.470 58.111 -1.641 RESID 796 (M): CB 29.892 29.892 31.415 -1.523 RESID 796 (M): H 8.589 8.589 8.335 0.254 RESID 797 (S): N 114.132 114.132 112.313 1.819 RESID 797 (S): HA 4.097 4.097 4.261 -0.164 RESID 797 (S): CA 61.231 61.231 60.581 0.650 RESID 797 (S): CB 62.895 62.895 63.752 -0.857 RESID 797 (S): H 7.732 7.732 7.547 0.185 RESID 798 (I): N 120.873 120.873 116.087 4.786 RESID 798 (I): HA 3.818 3.818 4.169 -0.351 RESID 798 (I): CA 63.875 63.875 63.092 0.783 RESID 798 (I): CB 38.863 38.863 38.578 0.285 RESID 798 (I): H 7.352 7.352 7.658 -0.306 RESID 799 (V): N 110.552 110.552 113.233 -2.681 RESID 799 (V): HA 4.243 4.243 4.077 0.166 RESID 799 (V): CA 62.616 62.616 60.647 1.969 RESID 799 (V): CB 32.416 32.416 30.738 1.678 RESID 799 (V): H 7.648 7.648 7.918 -0.270 RESID 800 (D): N 119.435 119.435 120.048 -0.613 RESID 800 (D): HA 5.225 5.225 5.108 0.117 RESID 800 (D): CA 51.715 51.715 50.124 1.591 RESID 800 (D): CB 41.086 41.086 41.394 -0.308 RESID 800 (D): H 8.074 8.074 7.451 0.623 RESID 801 (P): HA 4.331 4.331 4.423 -0.092 RESID 801 (P): CA 64.819 64.819 63.786 1.033 RESID 801 (P): CB 31.689 31.689 32.039 -0.350 RESID 802 (N): N 115.164 115.164 116.312 -1.148 RESID 802 (N): HA 4.760 4.760 4.701 0.059 RESID 802 (N): CA 52.998 52.998 52.742 0.256 RESID 802 (N): CB 37.952 37.952 39.543 -1.591 RESID 802 (N): H 8.949 8.949 7.725 1.224 RESID 803 (R): N 117.446 117.446 116.094 1.352 RESID 803 (R): HA 3.830 3.830 4.263 -0.433 RESID 803 (R): CA 56.888 56.888 56.931 -0.043 RESID 803 (R): CB 26.354 26.354 27.199 -0.845 RESID 803 (R): H 7.958 7.958 7.937 0.021 RESID 804 (L): N 123.307 123.307 116.588 6.719 RESID 804 (L): HA 4.156 4.156 4.715 -0.559 RESID 804 (L): CA 56.373 56.373 54.305 2.068 RESID 804 (L): CB 42.930 42.930 41.684 1.246 RESID 804 (L): H 10.591 10.591 8.177 2.414 RESID 805 (G): N 110.516 110.516 107.507 3.009 RESID 805 (G): CA 44.944 44.944 45.808 -0.864 RESID 805 (G): H 11.001 11.001 8.549 2.452 RESID 806 (V): N 109.840 109.840 114.960 -5.120 RESID 806 (V): HA 4.571 4.571 4.430 0.141 RESID 806 (V): CA 58.566 58.566 59.568 -1.002 RESID 806 (V): CB 36.853 36.853 34.490 2.362 RESID 806 (V): H 6.831 6.831 7.111 -0.280 RESID 807 (V): N 122.184 122.184 122.096 0.088 RESID 807 (V): HA 4.167 4.167 4.318 -0.151 RESID 807 (V): CA 61.644 61.644 60.634 1.010 RESID 807 (V): CB 32.383 32.383 31.888 0.495 RESID 807 (V): H 9.007 9.007 8.806 0.201 RESID 808 (T): N 117.391 117.391 117.646 -0.255 RESID 808 (T): HA 4.593 4.593 4.750 -0.157 RESID 808 (T): CA 60.615 60.615 58.499 2.116 RESID 808 (T): CB 70.695 70.695 71.218 -0.523 RESID 808 (T): H 7.925 7.925 7.692 0.233 RESID 809 (F): N 122.236 122.236 119.086 3.150 RESID 809 (F): HA 3.640 3.640 4.447 -0.807 RESID 809 (F): CA 61.749 61.749 61.301 0.448 RESID 809 (F): CB 38.177 38.177 37.505 0.672 RESID 809 (F): H 9.349 9.349 8.325 1.024 RESID 810 (Q): N 116.788 116.788 116.790 -0.002 RESID 810 (Q): HA 3.598 3.598 4.198 -0.600 RESID 810 (Q): CA 58.582 58.582 57.842 0.740 RESID 810 (Q): CB 28.199 28.199 28.514 -0.315 RESID 810 (Q): H 8.572 8.572 7.798 0.774 RESID 811 (A): N 121.208 121.208 121.906 -0.698 RESID 811 (A): HA 4.119 4.119 4.193 -0.074 RESID 811 (A): CA 54.911 54.911 53.748 1.163 RESID 811 (A): CB 19.265 19.265 18.931 0.334 RESID 811 (A): H 7.667 7.667 7.682 -0.015 RESID 812 (F): N 119.805 119.805 118.909 0.896 RESID 812 (F): HA 3.980 3.980 4.371 -0.391 RESID 812 (F): CA 61.740 61.740 62.092 -0.352 RESID 812 (F): CB 39.670 39.670 38.738 0.932 RESID 812 (F): H 8.400 8.400 8.310 0.090 RESID 813 (I): N 118.098 118.098 118.649 -0.551 RESID 813 (I): HA 3.146 3.146 3.990 -0.844 RESID 813 (I): CA 63.299 63.299 62.516 0.783 RESID 813 (I): CB 36.202 36.202 36.370 -0.168 RESID 813 (I): H 8.364 8.364 7.812 0.552 RESID 814 (D): N 123.528 123.528 120.602 2.926 RESID 814 (D): HA 4.196 4.196 4.366 -0.170 RESID 814 (D): CA 57.680 57.680 57.445 0.235 RESID 814 (D): CB 40.236 40.236 40.655 -0.419 RESID 814 (D): H 8.221 8.221 7.857 0.364 RESID 815 (F): N 120.584 120.584 119.974 0.610 RESID 815 (F): HA 4.129 4.129 4.446 -0.317 RESID 815 (F): CA 61.084 61.084 60.790 0.294 RESID 815 (F): CB 39.698 39.698 39.562 0.136 RESID 815 (F): H 7.887 7.887 7.787 0.100 RESID 816 (M): N 116.960 116.960 119.617 -2.657 RESID 816 (M): HA 3.782 3.782 4.066 -0.284 RESID 816 (M): CA 55.662 55.662 57.157 -1.495 RESID 816 (M): CB 30.033 30.033 31.509 -1.476 RESID 816 (M): H 8.372 8.372 8.123 0.249 RESID 817 (S): N 114.277 114.277 112.023 2.254 RESID 817 (S): HA 4.194 4.194 4.316 -0.122 RESID 817 (S): CA 60.521 60.521 60.186 0.335 RESID 817 (S): CB 63.185 63.185 63.554 -0.369 RESID 817 (S): H 8.074 8.074 8.316 -0.242 RESID 818 (R): N 121.493 121.493 120.832 0.661 RESID 818 (R): HA 4.124 4.124 4.198 -0.074 RESID 818 (R): CA 57.684 57.684 56.583 1.101 RESID 818 (R): CB 30.315 30.315 29.066 1.250 RESID 818 (R): H 7.288 7.288 8.136 -0.848 RESID 819 (E): N 119.737 119.737 117.890 1.847 RESID 819 (E): HA 4.101 4.101 4.106 -0.005 RESID 819 (E): CA 57.066 57.066 58.567 -1.501 RESID 819 (E): CB 30.491 30.491 29.137 1.354 RESID 819 (E): H 8.045 8.045 7.593 0.452 RESID 820 (T): N 112.128 112.128 111.117 1.011 RESID 820 (T): HA 4.280 4.280 3.988 0.292 RESID 820 (T): CA 62.055 62.055 62.603 -0.548 RESID 820 (T): CB 69.828 69.828 68.977 0.851 RESID 820 (T): H 7.760 7.760 7.418 0.342 RESID 821 (A): N 126.098 126.098 123.494 2.604 RESID 821 (A): HA 4.284 4.284 4.405 -0.121 RESID 821 (A): CA 52.726 52.726 50.901 1.825 RESID 821 (A): CB 19.304 19.304 20.728 -1.424 RESID 821 (A): H 7.957 7.957 7.227 0.730 RESID 822 (D): N 119.904 119.904 119.774 0.130 RESID 822 (D): HA 4.613 4.613 4.618 -0.005 RESID 822 (D): CA 54.335 54.335 55.092 -0.757 RESID 822 (D): CB 41.032 41.032 41.625 -0.593 RESID 822 (D): H 8.352 8.352 8.417 -0.065 RESID 823 (T): N 114.142 114.142 114.316 -0.174 RESID 823 (T): HA 4.278 4.278 4.627 -0.349 RESID 823 (T): CA 62.117 62.117 60.798 1.319 RESID 823 (T): CB 69.584 69.584 71.724 -2.140 RESID 823 (T): H 8.079 8.079 8.312 -0.233 RESID 824 (D): N 123.261 123.261 121.507 1.754 RESID 824 (D): HA 4.657 4.657 4.545 0.112 RESID 824 (D): CA 54.786 54.786 57.225 -2.439 RESID 824 (D): CB 41.085 41.085 41.276 -0.191 RESID 824 (D): H 8.431 8.431 8.923 -0.492 RESID 825 (T): N 114.932 114.932 113.495 1.437 RESID 825 (T): HA 4.161 4.161 4.114 0.047 RESID 825 (T): CA 63.109 63.109 65.242 -2.133 RESID 825 (T): CB 69.455 69.455 68.273 1.182 RESID 825 (T): H 8.155 8.155 8.599 -0.444 RESID 826 (A): N 124.961 124.961 124.381 0.580 RESID 826 (A): HA 4.160 4.160 4.016 0.144 RESID 826 (A): CA 54.392 54.392 54.155 0.237 RESID 826 (A): CB 18.610 18.610 18.031 0.579 RESID 826 (A): H 8.379 8.379 8.066 0.313 RESID 827 (D): N 117.765 117.765 118.098 -0.333 RESID 827 (D): HA 4.425 4.425 4.301 0.124 RESID 827 (D): CA 56.051 56.051 57.257 -1.206 RESID 827 (D): CB 40.559 40.559 41.046 -0.487 RESID 827 (D): H 8.250 8.250 7.783 0.467 RESID 828 (Q): N 120.523 120.523 118.023 2.500 RESID 828 (Q): HA 4.091 4.091 4.081 0.010 RESID 828 (Q): CA 57.814 57.814 58.296 -0.482 RESID 828 (Q): CB 28.549 28.549 28.675 -0.126 RESID 828 (Q): H 8.076 8.076 7.766 0.310 RESID 829 (V): N 120.970 120.970 119.349 1.621 RESID 829 (V): HA 3.525 3.525 3.799 -0.274 RESID 829 (V): CA 65.194 65.194 64.082 1.112 RESID 829 (V): CB 31.541 31.541 31.944 -0.403 RESID 829 (V): H 8.051 8.051 7.281 0.770 RESID 830 (M): N 119.572 119.572 118.525 1.047 RESID 830 (M): HA 4.006 4.006 3.071 0.935 RESID 830 (M): CA 57.977 57.977 58.129 -0.152 RESID 830 (M): CB 31.995 31.995 31.906 0.089 RESID 830 (M): H 8.110 8.110 8.196 -0.086 RESID 831 (A): N 121.059 121.059 121.922 -0.863 RESID 831 (A): HA 4.045 4.045 3.942 0.103 RESID 831 (A): CA 54.501 54.501 54.348 0.153 RESID 831 (A): CB 18.067 18.067 17.847 0.220 RESID 831 (A): H 7.836 7.836 7.541 0.295 RESID 832 (S): N 114.256 114.256 115.282 -1.026 RESID 832 (S): HA 4.141 4.141 4.102 0.039 RESID 832 (S): CA 60.845 60.845 61.210 -0.365 RESID 832 (S): CB 62.613 62.613 62.733 -0.120 RESID 832 (S): H 7.714 7.714 7.783 -0.069 RESID 833 (F): N 121.847 121.847 121.465 0.382 RESID 833 (F): HA 3.823 3.823 4.197 -0.374 RESID 833 (F): CA 58.627 58.627 59.007 -0.380 RESID 833 (F): CB 38.127 38.127 37.307 0.820 RESID 833 (F): H 7.740 7.740 7.449 0.291 RESID 834 (K): N 118.759 118.759 119.999 -1.240 RESID 834 (K): HA 3.589 3.589 3.694 -0.105 RESID 834 (K): CA 59.384 59.384 58.322 1.062 RESID 834 (K): CB 32.143 32.143 31.833 0.310 RESID 834 (K): H 7.843 7.843 7.717 0.126 RESID 835 (I): N 118.537 118.537 119.869 -1.332 RESID 835 (I): HA 3.736 3.736 3.789 -0.053 RESID 835 (I): CA 63.714 63.714 64.534 -0.820 RESID 835 (I): CB 37.825 37.825 38.080 -0.255 RESID 835 (I): H 7.315 7.315 7.399 -0.084 RESID 836 (L): N 121.201 121.201 119.453 1.748 RESID 836 (L): HA 3.955 3.955 3.969 -0.014 RESID 836 (L): CA 57.074 57.074 57.240 -0.166 RESID 836 (L): CB 42.415 42.415 42.189 0.226 RESID 836 (L): H 7.625 7.625 8.044 -0.419 RESID 837 (A): N 119.184 119.184 118.318 0.866 RESID 837 (A): HA 3.895 3.895 3.958 -0.063 RESID 837 (A): CA 53.301 53.301 53.789 -0.488 RESID 837 (A): CB 19.338 19.338 19.430 -0.092 RESID 837 (A): H 8.099 8.099 7.747 0.352 RESID 838 (G): N 107.030 107.030 106.603 0.427 RESID 838 (G): CA 46.918 46.918 46.889 0.029 RESID 838 (G): H 7.676 7.676 8.344 -0.668 RESID 839 (D): N 122.291 122.291 124.577 -2.286 RESID 839 (D): HA 4.477 4.477 4.775 -0.298 RESID 839 (D): CA 54.511 54.511 54.220 0.291 RESID 839 (D): CB 40.181 40.181 42.293 -2.112 RESID 839 (D): H 8.704 8.704 8.153 0.551 RESID 840 (K): N 117.582 117.582 121.608 -4.026 RESID 840 (K): HA 4.301 4.301 4.389 -0.088 RESID 840 (K): CA 55.780 55.780 56.594 -0.814 RESID 840 (K): CB 33.710 33.710 33.019 0.691 RESID 840 (K): H 7.583 7.583 7.401 0.182 RESID 841 (N): N 116.678 116.678 117.421 -0.743 RESID 841 (N): HA 4.611 4.611 4.554 0.057 RESID 841 (N): CA 53.466 53.466 54.032 -0.566 RESID 841 (N): CB 39.155 39.155 38.965 0.190 RESID 841 (N): H 8.693 8.693 8.859 -0.166 RESID 842 (Y): N 112.236 112.236 114.089 -1.853 RESID 842 (Y): HA 4.986 4.986 4.865 0.121 RESID 842 (Y): CA 54.918 54.918 55.901 -0.983 RESID 842 (Y): CB 40.595 40.595 40.729 -0.134 RESID 842 (Y): H 6.637 6.637 7.285 -0.648 RESID 843 (I): N 115.475 115.475 120.848 -5.373 RESID 843 (I): HA 4.792 4.792 4.686 0.106 RESID 843 (I): CA 58.957 58.957 58.154 0.803 RESID 843 (I): CB 43.009 43.009 42.992 0.017 RESID 843 (I): H 8.630 8.630 9.187 -0.557 RESID 844 (T): N 117.169 117.169 117.507 -0.338 RESID 844 (T): HA 5.370 5.370 5.180 0.190 RESID 844 (T): CA 60.177 60.177 60.447 -0.270 RESID 844 (T): CB 71.088 71.088 70.947 0.141 RESID 844 (T): H 9.330 9.330 9.064 0.266 RESID 845 (M): N 119.860 119.860 119.999 -0.139 RESID 845 (M): HA 3.824 3.824 4.028 -0.204 RESID 845 (M): CA 60.321 60.321 60.313 0.008 RESID 845 (M): CB 33.030 33.030 32.273 0.757 RESID 845 (M): H 8.556 8.556 8.847 -0.291 RESID 846 (D): N 116.363 116.363 119.348 -2.985 RESID 846 (D): HA 4.280 4.280 4.386 -0.106 RESID 846 (D): CA 57.404 57.404 57.217 0.187 RESID 846 (D): CB 40.584 40.584 40.819 -0.235 RESID 846 (D): H 8.377 8.377 8.525 -0.148 RESID 847 (E): N 120.577 120.577 119.792 0.785 RESID 847 (E): HA 3.854 3.854 4.051 -0.197 RESID 847 (E): CA 59.657 59.657 59.450 0.207 RESID 847 (E): CB 29.660 29.660 29.646 0.014 RESID 847 (E): H 7.855 7.855 7.764 0.091 RESID 848 (L): N 118.714 118.714 119.398 -0.684 RESID 848 (L): HA 3.822 3.822 4.036 -0.214 RESID 848 (L): CA 58.725 58.725 57.602 1.123 RESID 848 (L): CB 42.457 42.457 41.828 0.629 RESID 848 (L): H 7.849 7.849 7.599 0.250 RESID 849 (R): N 113.972 113.972 115.751 -1.779 RESID 849 (R): HA 3.924 3.924 4.380 -0.456 RESID 849 (R): CA 58.595 58.595 57.827 0.768 RESID 849 (R): CB 30.100 30.100 29.716 0.384 RESID 849 (R): H 8.053 8.053 8.040 0.013 RESID 850 (R): N 118.178 118.178 118.969 -0.791 RESID 850 (R): HA 4.193 4.193 4.323 -0.130 RESID 850 (R): CA 58.245 58.245 57.907 0.338 RESID 850 (R): CB 31.120 31.120 31.239 -0.119 RESID 850 (R): H 7.743 7.743 7.721 0.022 RESID 851 (E): N 115.518 115.518 119.043 -3.525 RESID 851 (E): HA 4.350 4.350 4.270 0.080 RESID 851 (E): CA 56.886 56.886 58.248 -1.362 RESID 851 (E): CB 31.590 31.590 30.517 1.073 RESID 851 (E): H 7.596 7.596 7.822 -0.226 RESID 852 (L): N 119.148 119.148 121.837 -2.689 RESID 852 (L): HA 4.894 4.894 5.028 -0.134 RESID 852 (L): CA 52.174 52.174 50.989 1.185 RESID 852 (L): CB 42.469 42.469 41.228 1.241 RESID 852 (L): H 7.890 7.890 7.965 -0.075 RESID 853 (P): HA 4.347 4.347 4.441 -0.094 RESID 853 (P): CA 65.119 65.119 64.117 1.002 RESID 853 (P): CB 31.631 31.631 30.787 0.844 RESID 854 (P): HA 4.270 4.270 4.430 -0.160 RESID 854 (P): CA 66.336 66.336 62.060 4.276 RESID 854 (P): CB 32.256 32.256 32.992 -0.736 RESID 855 (D): N 114.865 114.865 118.960 -4.095 RESID 855 (D): HA 4.349 4.349 4.365 -0.016 RESID 855 (D): CA 56.913 56.913 56.811 0.102 RESID 855 (D): CB 39.244 39.244 40.104 -0.860 RESID 855 (D): H 8.801 8.801 8.587 0.214 RESID 856 (Q): N 121.465 121.465 119.110 2.355 RESID 856 (Q): HA 4.199 4.199 4.275 -0.076 RESID 856 (Q): CA 58.317 58.317 59.427 -1.110 RESID 856 (Q): CB 29.247 29.247 28.133 1.114 RESID 856 (Q): H 7.472 7.472 8.583 -1.111 RESID 857 (A): N 122.805 122.805 122.445 0.360 RESID 857 (A): HA 3.799 3.799 3.939 -0.140 RESID 857 (A): CA 56.303 56.303 56.127 0.176 RESID 857 (A): CB 17.944 17.944 18.340 -0.396 RESID 857 (A): H 8.882 8.882 8.173 0.709 RESID 858 (E): N 114.094 114.094 118.987 -4.893 RESID 858 (E): HA 4.024 4.024 3.993 0.031 RESID 858 (E): CA 58.682 58.682 58.755 -0.073 RESID 858 (E): CB 28.639 28.639 28.955 -0.316 RESID 858 (E): H 8.155 8.155 7.868 0.287 RESID 859 (Y): N 120.665 120.665 122.343 -1.678 RESID 859 (Y): HA 4.084 4.084 4.148 -0.064 RESID 859 (Y): CA 61.006 61.006 61.132 -0.126 RESID 859 (Y): CB 38.687 38.687 38.190 0.498 RESID 859 (Y): H 7.708 7.708 8.453 -0.745 RESID 860 (C): N 115.812 115.812 117.444 -1.632 RESID 860 (C): HA 4.158 4.158 3.376 0.782 RESID 860 (C): CA 64.254 64.254 63.979 0.275 RESID 860 (C): CB 27.304 27.304 26.969 0.335 RESID 860 (C): H 8.113 8.113 7.718 0.395 RESID 861 (I): N 120.078 120.078 121.025 -0.947 RESID 861 (I): HA 3.339 3.339 3.581 -0.242 RESID 861 (I): CA 65.643 65.643 65.300 0.343 RESID 861 (I): CB 38.714 38.714 37.571 1.143 RESID 861 (I): H 8.453 8.453 8.153 0.300 RESID 862 (A): N 116.691 116.691 120.979 -4.288 RESID 862 (A): HA 4.209 4.209 4.033 0.176 RESID 862 (A): CA 53.222 53.222 54.492 -1.270 RESID 862 (A): CB 19.002 19.002 18.355 0.647 RESID 862 (A): H 7.307 7.307 8.257 -0.950 RESID 863 (R): N 117.226 117.226 115.192 2.034 RESID 863 (R): HA 4.274 4.274 4.747 -0.473 RESID 863 (R): CA 56.051 56.051 55.151 0.900 RESID 863 (R): CB 31.389 31.389 31.055 0.334 RESID 863 (R): H 7.358 7.358 7.570 -0.212 RESID 864 (M): N 117.583 117.583 118.859 -1.276 RESID 864 (M): HA 4.561 4.561 4.521 0.040 RESID 864 (M): CA 54.927 54.927 55.440 -0.513 RESID 864 (M): CB 37.418 37.418 34.681 2.737 RESID 864 (M): H 7.153 7.153 7.369 -0.216 RESID 865 (A): N 124.643 124.643 124.424 0.219 RESID 865 (A): HA 3.866 3.866 4.846 -0.980 RESID 865 (A): CA 49.194 49.194 49.136 0.058 RESID 865 (A): CB 18.647 18.647 18.682 -0.035 RESID 865 (A): H 8.557 8.557 8.240 0.317 RESID 866 (P): HA 4.496 4.496 4.548 -0.052 RESID 866 (P): CA 62.724 62.724 62.822 -0.098 RESID 866 (P): CB 31.980 31.980 30.456 1.524 RESID 867 (Y): N 122.461 122.461 126.694 -4.233 RESID 867 (Y): HA 4.728 4.728 4.467 0.261 RESID 867 (Y): CA 57.096 57.096 56.225 0.871 RESID 867 (Y): CB 39.175 39.175 37.821 1.354 RESID 867 (Y): H 8.128 8.128 8.175 -0.047 RESID 868 (T): HA 4.351 4.351 4.641 -0.290 RESID 868 (T): CA 60.271 60.271 60.468 -0.197 RESID 868 (T): CB 68.737 68.737 69.533 -0.796 RESID 869 (G): CA 44.914 44.914 42.111 2.803 RESID 870 (P): HA 4.329 4.329 4.396 -0.067 RESID 870 (P): CA 64.697 64.697 63.938 0.759 RESID 870 (P): CB 31.579 31.579 32.214 -0.635 RESID 871 (D): N 116.207 116.207 116.871 -0.664 RESID 871 (D): HA 4.604 4.604 4.582 0.022 RESID 871 (D): CA 52.749 52.749 54.085 -1.336 RESID 871 (D): CB 38.929 38.929 40.385 -1.456 RESID 871 (D): H 9.267 9.267 8.355 0.912 RESID 872 (S): N 112.349 112.349 115.327 -2.978 RESID 872 (S): HA 3.497 3.497 4.577 -1.080 RESID 872 (S): CA 59.065 59.065 57.621 1.444 RESID 872 (S): CB 63.125 63.125 65.709 -2.584 RESID 872 (S): H 7.487 7.487 7.389 0.098 RESID 873 (V): N 113.567 113.567 114.315 -0.748 RESID 873 (V): HA 4.729 4.729 4.586 0.143 RESID 873 (V): CA 58.044 58.044 58.180 -0.136 RESID 873 (V): CB 32.911 32.911 32.385 0.526 RESID 873 (V): H 6.411 6.411 8.097 -1.686 RESID 874 (P): HA 4.296 4.296 4.414 -0.118 RESID 874 (P): CA 64.335 64.335 63.886 0.449 RESID 874 (P): CB 31.515 31.515 31.863 -0.348 RESID 875 (G): N 112.118 112.118 107.290 4.828 RESID 875 (G): CA 45.557 45.557 44.312 1.245 RESID 875 (G): H 8.800 8.800 8.149 0.651 RESID 876 (A): N 120.262 120.262 123.971 -3.709 RESID 876 (A): HA 4.100 4.100 5.570 -1.470 RESID 876 (A): CA 53.073 53.073 50.230 2.843 RESID 876 (A): CB 20.508 20.508 21.728 -1.220 RESID 876 (A): H 7.762 7.762 7.658 0.104 RESID 877 (L): N 125.695 125.695 120.978 4.717 RESID 877 (L): HA 4.776 4.776 5.188 -0.412 RESID 877 (L): CA 54.269 54.269 53.808 0.461 RESID 877 (L): CB 44.799 44.799 47.066 -2.267 RESID 877 (L): H 9.595 9.595 9.291 0.304 RESID 878 (D): N 119.823 119.823 122.008 -2.185 RESID 878 (D): HA 4.879 4.879 4.515 0.364 RESID 878 (D): CA 51.997 51.997 52.521 -0.524 RESID 878 (D): CB 40.781 40.781 41.329 -0.548 RESID 878 (D): H 9.031 9.031 8.187 0.844 RESID 879 (Y): N 126.556 126.556 124.707 1.849 RESID 879 (Y): HA 4.591 4.591 4.228 0.363 RESID 879 (Y): CA 59.396 59.396 59.966 -0.570 RESID 879 (Y): CB 37.321 37.321 37.721 -0.400 RESID 879 (Y): H 7.456 7.456 7.960 -0.504 RESID 880 (M): N 119.958 119.958 115.163 4.795 RESID 880 (M): HA 4.605 4.605 4.817 -0.212 RESID 880 (M): CA 56.044 56.044 57.409 -1.365 RESID 880 (M): CB 30.101 30.101 33.320 -3.219 RESID 880 (M): H 7.627 7.627 7.532 0.095 RESID 881 (S): N 114.328 114.328 115.987 -1.659 RESID 881 (S): HA 4.471 4.471 4.629 -0.158 RESID 881 (S): CA 58.917 58.917 57.290 1.627 RESID 881 (S): CB 64.447 64.447 63.646 0.801 RESID 881 (S): H 7.726 7.726 8.268 -0.542 RESID 882 (F): N 122.735 122.735 119.512 3.223 RESID 882 (F): HA 4.722 4.722 4.432 0.290 RESID 882 (F): CA 59.231 59.231 57.275 1.956 RESID 882 (F): CB 40.285 40.285 39.121 1.164 RESID 882 (F): H 7.385 7.385 7.456 -0.071 RESID 883 (S): N 120.156 120.156 116.416 3.740 RESID 883 (S): HA 4.299 4.299 4.358 -0.059 RESID 883 (S): CA 57.280 57.280 58.887 -1.607 RESID 883 (S): CB 64.601 64.601 63.980 0.621 RESID 883 (S): H 7.472 7.472 8.128 -0.656 RESID 884 (T): N 110.683 110.683 114.248 -3.565 RESID 884 (T): HA 3.966 3.966 4.178 -0.212 RESID 884 (T): CA 63.465 63.465 62.154 1.311 RESID 884 (T): CB 68.899 68.899 68.586 0.313 RESID 884 (T): H 7.996 7.996 8.171 -0.175 RESID 885 (A): N 125.456 125.456 123.053 2.403 RESID 885 (A): HA 4.236 4.236 4.516 -0.280 RESID 885 (A): CA 52.030 52.030 51.133 0.897 RESID 885 (A): CB 19.225 19.225 20.795 -1.570 RESID 885 (A): H 7.905 7.905 7.294 0.611 RESID 886 (L): N 120.638 120.638 122.670 -2.032 RESID 886 (L): HA 4.002 4.002 4.236 -0.234 RESID 886 (L): CA 55.462 55.462 55.028 0.435 RESID 886 (L): CB 42.265 42.265 42.205 0.061 RESID 886 (L): H 8.079 8.079 8.390 -0.311 RESID 887 (Y): N 121.526 121.526 122.954 -1.428 RESID 887 (Y): HA 4.356 4.356 4.092 0.264 RESID 887 (Y): CA 58.750 58.750 59.303 -0.553 RESID 887 (Y): CB 38.569 38.569 37.318 1.251 RESID 887 (Y): H 8.267 8.267 8.379 -0.112 RESID 888 (G): N 112.379 112.379 108.424 3.955 RESID 888 (G): CA 45.090 45.090 45.374 -0.284 RESID 888 (G): H 8.087 8.087 7.760 0.327 RESID 889 (E): N 120.255 120.255 119.942 0.313 RESID 889 (E): HA 4.256 4.256 5.067 -0.811 RESID 889 (E): CA 56.445 56.445 55.685 0.760 RESID 889 (E): CB 30.393 30.393 32.131 -1.738 RESID 889 (E): H 7.994 7.994 8.648 -0.654 RESID 890 (S): N 116.375 116.375 116.447 -0.072 RESID 890 (S): HA 4.415 4.415 4.731 -0.316 RESID 890 (S): CA 58.204 58.204 58.022 0.182 RESID 890 (S): CB 63.913 63.913 64.794 -0.881 RESID 890 (S): H 8.329 8.329 8.466 -0.137 RESID 891 (D): N 123.017 123.017 120.025 2.992 RESID 891 (D): HA 4.610 4.610 4.457 0.153 RESID 891 (D): CA 54.371 54.371 55.260 -0.889 RESID 891 (D): CB 41.013 41.013 39.561 1.452 RESID 891 (D): H 8.394 8.394 8.466 -0.072 N HA C CA CB H RESID 743 (I): 0.538 0.215 ----- -0.592 0.035 -0.048 RESID 744 (S): 0.497 -0.280 ----- 0.432 -0.639 0.540 RESID 745 (Q): 0.239 -0.199 ----- -0.252 -0.159 -0.078 RESID 746 (E): -0.360 -0.188 ----- 1.692 -0.502 0.284 RESID 747 (Q): -0.056 -0.336 ----- -0.523 0.379 -0.498 RESID 748 (M): 3.976 -0.248 ----- -1.056 -1.425 0.383 RESID 749 (N): -0.580 -0.083 ----- 0.258 -1.375 0.589 RESID 750 (E): 4.252 0.013 ----- 1.137 -0.664 -0.510 RESID 751 (F): -2.772 0.649 ----- -1.290 -1.676 0.053 RESID 752 (R): 0.505 0.223 ----- 1.337 1.291 0.934 RESID 753 (A): -1.430 -0.221 ----- 0.832 -0.062 0.143 RESID 754 (S): 0.535 0.249 ----- 2.935 0.783 0.544 RESID 755 (F): 2.658 -0.271 ----- 2.942 1.297 1.066 RESID 756 (N): -0.562 0.242 ----- 2.643 -1.211 0.903 RESID 757 (H): -0.532 -0.228 ----- 0.005 -0.339 0.716 RESID 758 (F): -3.045 -0.463 ----- 2.226 -1.730 0.073 RESID 759 (D): -0.029 0.114 ----- -2.672 -2.323 -0.235 RESID 760 (R): -2.722 -0.256 ----- -0.714 -0.385 -0.435 RESID 761 (D): 0.506 -0.349 ----- -1.281 -1.425 -0.340 RESID 762 (H): -1.402 -0.070 ----- -0.379 -1.426 -0.077 RESID 763 (S): 1.062 -0.025 ----- 0.069 1.190 0.525 RESID 764 (G): 6.616 ----- ----- -0.223 ----- 2.124 RESID 765 (T): -3.453 -0.424 ----- -2.094 1.442 -0.380 RESID 766 (L): -0.011 0.079 ----- -1.382 -0.718 0.386 RESID 767 (G): 0.005 ----- ----- 0.176 ----- -0.206 RESID 768 (P): ----- -0.247 ----- 1.011 0.090 ----- RESID 769 (E): -1.588 -0.085 ----- 0.764 0.299 -0.440 RESID 770 (E): 2.737 0.013 ----- 0.339 1.586 -0.509 RESID 771 (F): -4.322 0.091 ----- -2.090 -0.627 0.204 RESID 772 (K): 1.292 -0.329 ----- 2.329 1.131 0.603 RESID 773 (A): -2.236 -0.177 ----- 1.160 -1.287 -0.313 RESID 774 (C): 1.736 -0.274 ----- -0.493 0.046 -0.296 RESID 775 (L): 0.706 0.250 ----- 1.674 -0.032 0.787 RESID 776 (I): 3.285 1.620 ----- 1.038 0.791 1.691 RESID 777 (S): 4.710 0.128 ----- 1.503 0.230 0.508 RESID 778 (L): 3.436 0.126 ----- 1.008 0.199 0.562 RESID 779 (G): -0.372 ----- ----- 0.370 ----- 0.641 RESID 780 (Y): 1.293 -0.442 ----- 3.973 -0.201 0.623 RESID 781 (D): 6.513 0.010 ----- -0.828 -0.788 -0.174 RESID 782 (I): 8.803 0.004 ----- -0.123 -2.280 0.486 RESID 783 (G): 5.326 ----- ----- 0.337 ----- 0.349 RESID 784 (N): 0.798 0.082 ----- -0.571 -1.489 -0.131 RESID 785 (D): 0.257 -0.042 ----- 0.189 -1.173 0.504 RESID 786 (P): ----- -0.149 ----- 1.539 -0.025 ----- RESID 787 (Q): 1.126 -0.177 ----- 1.546 -0.940 -0.122 RESID 788 (G): 4.738 ----- ----- 0.281 ----- -0.229 RESID 789 (E): -0.017 -0.140 ----- -0.048 -0.019 0.180 RESID 790 (A): 0.222 0.032 ----- -0.209 -0.674 0.345 RESID 791 (E): 3.402 0.593 ----- -0.590 -0.447 0.223 RESID 792 (F): -1.042 -0.214 ----- 0.831 0.014 -0.105 RESID 793 (A): -2.078 0.573 ----- 0.420 -0.206 0.355 RESID 794 (R): 1.736 -0.072 ----- 0.274 -0.106 0.436 RESID 795 (I): 1.047 -0.322 ----- 0.440 -0.015 0.304 RESID 796 (M): 0.105 0.188 ----- -1.641 -1.523 0.254 RESID 797 (S): 1.819 -0.164 ----- 0.650 -0.857 0.185 RESID 798 (I): 4.786 -0.351 ----- 0.783 0.285 -0.306 RESID 799 (V): -2.681 0.166 ----- 1.969 1.678 -0.270 RESID 800 (D): -0.613 0.117 ----- 1.591 -0.308 0.623 RESID 801 (P): ----- -0.092 ----- 1.033 -0.350 ----- RESID 802 (N): -1.148 0.059 ----- 0.256 -1.591 1.224 RESID 803 (R): 1.352 -0.433 ----- -0.043 -0.845 0.021 RESID 804 (L): 6.719 -0.559 ----- 2.068 1.246 2.414 RESID 805 (G): 3.009 ----- ----- -0.864 ----- 2.452 RESID 806 (V): -5.120 0.141 ----- -1.002 2.362 -0.280 RESID 807 (V): 0.088 -0.151 ----- 1.010 0.495 0.201 RESID 808 (T): -0.255 -0.157 ----- 2.116 -0.523 0.233 RESID 809 (F): 3.150 -0.807 ----- 0.448 0.672 1.024 RESID 810 (Q): -0.002 -0.600 ----- 0.740 -0.315 0.774 RESID 811 (A): -0.698 -0.074 ----- 1.163 0.334 -0.015 RESID 812 (F): 0.896 -0.391 ----- -0.352 0.932 0.090 RESID 813 (I): -0.551 -0.844 ----- 0.783 -0.168 0.552 RESID 814 (D): 2.926 -0.170 ----- 0.235 -0.419 0.364 RESID 815 (F): 0.610 -0.317 ----- 0.294 0.136 0.100 RESID 816 (M): -2.657 -0.284 ----- -1.495 -1.476 0.249 RESID 817 (S): 2.254 -0.122 ----- 0.335 -0.369 -0.242 RESID 818 (R): 0.661 -0.074 ----- 1.101 1.250 -0.848 RESID 819 (E): 1.847 -0.005 ----- -1.501 1.354 0.452 RESID 820 (T): 1.011 0.292 ----- -0.548 0.851 0.342 RESID 821 (A): 2.604 -0.121 ----- 1.825 -1.424 0.730 RESID 822 (D): 0.130 -0.005 ----- -0.757 -0.593 -0.065 RESID 823 (T): -0.174 -0.349 ----- 1.319 -2.140 -0.233 RESID 824 (D): 1.754 0.112 ----- -2.439 -0.191 -0.492 RESID 825 (T): 1.437 0.047 ----- -2.133 1.182 -0.444 RESID 826 (A): 0.580 0.144 ----- 0.237 0.579 0.313 RESID 827 (D): -0.333 0.124 ----- -1.206 -0.487 0.467 RESID 828 (Q): 2.500 0.010 ----- -0.482 -0.126 0.310 RESID 829 (V): 1.621 -0.274 ----- 1.112 -0.403 0.770 RESID 830 (M): 1.047 0.935 ----- -0.152 0.089 -0.086 RESID 831 (A): -0.863 0.103 ----- 0.153 0.220 0.295 RESID 832 (S): -1.026 0.039 ----- -0.365 -0.120 -0.069 RESID 833 (F): 0.382 -0.374 ----- -0.380 0.820 0.291 RESID 834 (K): -1.240 -0.105 ----- 1.062 0.310 0.126 RESID 835 (I): -1.332 -0.053 ----- -0.820 -0.255 -0.084 RESID 836 (L): 1.748 -0.014 ----- -0.166 0.226 -0.419 RESID 837 (A): 0.866 -0.063 ----- -0.488 -0.092 0.352 RESID 838 (G): 0.427 ----- ----- 0.029 ----- -0.668 RESID 839 (D): -2.286 -0.298 ----- 0.291 -2.112 0.551 RESID 840 (K): -4.026 -0.088 ----- -0.814 0.691 0.182 RESID 841 (N): -0.743 0.057 ----- -0.566 0.190 -0.166 RESID 842 (Y): -1.853 0.121 ----- -0.983 -0.134 -0.648 RESID 843 (I): -5.373 0.106 ----- 0.803 0.017 -0.557 RESID 844 (T): -0.338 0.190 ----- -0.270 0.141 0.266 RESID 845 (M): -0.139 -0.204 ----- 0.008 0.757 -0.291 RESID 846 (D): -2.985 -0.106 ----- 0.187 -0.235 -0.148 RESID 847 (E): 0.785 -0.197 ----- 0.207 0.014 0.091 RESID 848 (L): -0.684 -0.214 ----- 1.123 0.629 0.250 RESID 849 (R): -1.779 -0.456 ----- 0.768 0.384 0.013 RESID 850 (R): -0.791 -0.130 ----- 0.338 -0.119 0.022 RESID 851 (E): -3.525 0.080 ----- -1.362 1.073 -0.226 RESID 852 (L): -2.689 -0.134 ----- 1.185 1.241 -0.075 RESID 853 (P): ----- -0.094 ----- 1.002 0.844 ----- RESID 854 (P): ----- -0.160 ----- 4.276 -0.736 ----- RESID 855 (D): -4.095 -0.016 ----- 0.102 -0.860 0.214 RESID 856 (Q): 2.355 -0.076 ----- -1.110 1.114 -1.111 RESID 857 (A): 0.360 -0.140 ----- 0.176 -0.396 0.709 RESID 858 (E): -4.893 0.031 ----- -0.073 -0.316 0.287 RESID 859 (Y): -1.678 -0.064 ----- -0.126 0.498 -0.745 RESID 860 (C): -1.632 0.782 ----- 0.275 0.335 0.395 RESID 861 (I): -0.947 -0.242 ----- 0.343 1.143 0.300 RESID 862 (A): -4.288 0.176 ----- -1.270 0.647 -0.950 RESID 863 (R): 2.034 -0.473 ----- 0.900 0.334 -0.212 RESID 864 (M): -1.276 0.040 ----- -0.513 2.737 -0.216 RESID 865 (A): 0.219 -0.980 ----- 0.058 -0.035 0.317 RESID 866 (P): ----- -0.052 ----- -0.098 1.524 ----- RESID 867 (Y): -4.233 0.261 ----- 0.871 1.354 -0.047 RESID 868 (T): ----- -0.290 ----- -0.197 -0.796 ----- RESID 869 (G): ----- ----- ----- 2.803 ----- ----- RESID 870 (P): ----- -0.067 ----- 0.759 -0.635 ----- RESID 871 (D): -0.664 0.022 ----- -1.336 -1.456 0.912 RESID 872 (S): -2.978 -1.080 ----- 1.444 -2.584 0.098 RESID 873 (V): -0.748 0.143 ----- -0.136 0.526 -1.686 RESID 874 (P): ----- -0.118 ----- 0.449 -0.348 ----- RESID 875 (G): 4.828 ----- ----- 1.245 ----- 0.651 RESID 876 (A): -3.709 -1.470 ----- 2.843 -1.220 0.104 RESID 877 (L): 4.717 -0.412 ----- 0.461 -2.267 0.304 RESID 878 (D): -2.185 0.364 ----- -0.524 -0.548 0.844 RESID 879 (Y): 1.849 0.363 ----- -0.570 -0.400 -0.504 RESID 880 (M): 4.795 -0.212 ----- -1.365 -3.219 0.095 RESID 881 (S): -1.659 -0.158 ----- 1.627 0.801 -0.542 RESID 882 (F): 3.223 0.290 ----- 1.956 1.164 -0.071 RESID 883 (S): 3.740 -0.059 ----- -1.607 0.621 -0.656 RESID 884 (T): -3.565 -0.212 ----- 1.311 0.313 -0.175 RESID 885 (A): 2.403 -0.280 ----- 0.897 -1.570 0.611 RESID 886 (L): -2.032 -0.234 ----- 0.435 0.061 -0.311 RESID 887 (Y): -1.428 0.264 ----- -0.553 1.251 -0.112 RESID 888 (G): 3.955 ----- ----- -0.284 ----- 0.327 RESID 889 (E): 0.313 -0.811 ----- 0.760 -1.738 -0.654 RESID 890 (S): -0.072 -0.316 ----- 0.182 -0.881 -0.137 RESID 891 (D): 2.992 0.153 ----- -0.889 1.452 -0.072 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 139 Average Difference: -0.308 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 160 Average Difference: 0.059 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 150 Average Difference: -0.262 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 140 Average Difference: 0.108 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 139 Average Difference: -0.150 +/- 0.585 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.653 -0.128 RESID 742 (S): CA 58.148 58.148 57.971 0.177 RESID 742 (S): CB 63.791 63.791 63.603 0.188 RESID 743 (I): N 122.172 122.172 122.845 -0.673 RESID 743 (I): HA 4.362 4.362 4.026 0.336 RESID 743 (I): CA 60.421 60.421 62.196 -1.775 RESID 743 (I): CB 39.166 39.166 38.736 0.430 RESID 743 (I): H 8.132 8.132 8.245 -0.113 RESID 744 (S): N 123.144 123.144 122.460 0.684 RESID 744 (S): HA 4.449 4.449 4.689 -0.240 RESID 744 (S): CA 57.463 57.463 57.380 0.083 RESID 744 (S): CB 65.219 65.219 65.956 -0.737 RESID 744 (S): H 8.848 8.848 8.241 0.607 RESID 745 (Q): N 121.619 121.619 121.124 0.495 RESID 745 (Q): HA 3.952 3.952 4.155 -0.203 RESID 745 (Q): CA 58.768 58.768 58.972 -0.204 RESID 745 (Q): CB 28.512 28.512 28.646 -0.135 RESID 745 (Q): H 9.042 9.042 9.136 -0.094 RESID 746 (E): N 118.648 118.648 119.385 -0.737 RESID 746 (E): HA 4.004 4.004 4.195 -0.191 RESID 746 (E): CA 60.223 60.223 59.099 1.125 RESID 746 (E): CB 28.854 28.854 28.949 -0.095 RESID 746 (E): H 8.721 8.721 8.451 0.270 RESID 747 (Q): N 120.463 120.463 120.510 -0.047 RESID 747 (Q): HA 3.766 3.766 4.123 -0.357 RESID 747 (Q): CA 58.306 58.306 58.754 -0.448 RESID 747 (Q): CB 28.948 28.948 28.611 0.337 RESID 747 (Q): H 7.838 7.838 8.465 -0.627 RESID 748 (M): N 119.252 119.252 115.360 3.892 RESID 748 (M): HA 4.200 4.200 4.471 -0.271 RESID 748 (M): CA 58.096 58.096 59.175 -1.079 RESID 748 (M): CB 30.900 30.900 32.384 -1.484 RESID 748 (M): H 8.473 8.473 8.061 0.412 RESID 749 (N): N 117.740 117.740 118.246 -0.506 RESID 749 (N): HA 4.474 4.474 4.525 -0.051 RESID 749 (N): CA 55.795 55.795 55.536 0.259 RESID 749 (N): CB 37.413 37.413 38.698 -1.285 RESID 749 (N): H 8.334 8.334 7.676 0.658 RESID 750 (E): N 122.848 122.848 118.432 4.416 RESID 750 (E): HA 4.204 4.204 4.181 0.023 RESID 750 (E): CA 59.341 59.341 58.109 1.232 RESID 750 (E): CB 29.184 29.184 29.878 -0.694 RESID 750 (E): H 7.838 7.838 8.349 -0.511 RESID 751 (F): N 120.177 120.177 123.040 -2.863 RESID 751 (F): HA 5.021 5.021 4.375 0.646 RESID 751 (F): CA 58.353 58.353 59.394 -1.041 RESID 751 (F): CB 37.797 37.797 39.403 -1.606 RESID 751 (F): H 8.785 8.785 8.609 0.176 RESID 752 (R): N 120.528 120.528 120.046 0.482 RESID 752 (R): HA 4.160 4.160 3.885 0.275 RESID 752 (R): CA 59.704 59.704 58.348 1.356 RESID 752 (R): CB 29.968 29.968 28.664 1.304 RESID 752 (R): H 9.016 9.016 7.996 1.020 RESID 753 (A): N 121.112 121.112 122.570 -1.458 RESID 753 (A): HA 4.245 4.245 4.414 -0.169 RESID 753 (A): CA 55.331 55.331 54.495 0.836 RESID 753 (A): CB 17.823 17.823 17.829 -0.006 RESID 753 (A): H 8.100 8.100 7.896 0.204 RESID 754 (S): N 115.589 115.589 115.059 0.530 RESID 754 (S): HA 4.452 4.452 4.257 0.195 RESID 754 (S): CA 62.675 62.675 59.932 2.743 RESID 754 (S): CB 63.359 63.359 62.782 0.577 RESID 754 (S): H 8.391 8.391 7.887 0.504 RESID 755 (F): N 121.886 121.886 118.677 3.209 RESID 755 (F): HA 3.642 3.642 3.945 -0.303 RESID 755 (F): CA 61.964 61.964 58.836 3.128 RESID 755 (F): CB 39.822 39.822 38.526 1.296 RESID 755 (F): H 8.675 8.675 7.588 1.087 RESID 756 (N): N 113.618 113.618 113.033 0.585 RESID 756 (N): HA 4.427 4.427 4.152 0.275 RESID 756 (N): CA 55.611 55.611 52.302 3.309 RESID 756 (N): CB 37.838 37.838 39.013 -1.175 RESID 756 (N): H 8.593 8.593 7.652 0.941 RESID 757 (H): N 119.679 119.679 121.082 -1.403 RESID 757 (H): HA 4.079 4.079 4.281 -0.202 RESID 757 (H): CA 59.344 59.344 58.481 0.863 RESID 757 (H): CB 29.889 29.889 30.209 -0.320 RESID 757 (H): H 8.139 8.139 7.662 0.477 RESID 758 (F): N 113.051 113.051 116.629 -3.578 RESID 758 (F): HA 4.061 4.061 4.397 -0.336 RESID 758 (F): CA 60.697 60.697 58.129 2.568 RESID 758 (F): CB 38.735 38.735 40.398 -1.663 RESID 758 (F): H 7.585 7.585 7.486 0.099 RESID 759 (D): N 120.916 120.916 121.455 -0.539 RESID 759 (D): HA 4.509 4.509 4.436 0.073 RESID 759 (D): CA 52.171 52.171 54.913 -2.742 RESID 759 (D): CB 38.009 38.009 40.601 -2.592 RESID 759 (D): H 7.423 7.423 7.840 -0.417 RESID 760 (R): N 124.819 124.819 126.594 -1.775 RESID 760 (R): HA 3.768 3.768 4.056 -0.288 RESID 760 (R): CA 58.275 58.275 58.716 -0.441 RESID 760 (R): CB 30.249 30.249 30.617 -0.368 RESID 760 (R): H 7.781 7.781 8.212 -0.431 RESID 761 (D): N 113.673 113.673 112.764 0.909 RESID 761 (D): HA 4.483 4.483 4.719 -0.236 RESID 761 (D): CA 51.977 51.977 53.289 -1.312 RESID 761 (D): CB 39.522 39.522 41.163 -1.641 RESID 761 (D): H 7.821 7.821 7.989 -0.168 RESID 762 (H): N 114.966 114.966 116.893 -1.927 RESID 762 (H): HA 4.161 4.161 4.203 -0.042 RESID 762 (H): CA 56.618 56.618 56.744 -0.126 RESID 762 (H): CB 26.380 26.380 28.634 -2.254 RESID 762 (H): H 7.744 7.744 7.983 -0.239 RESID 763 (S): N 115.077 115.077 113.406 1.671 RESID 763 (S): HA 4.336 4.336 4.350 -0.014 RESID 763 (S): CA 59.860 59.860 59.215 0.645 RESID 763 (S): CB 65.192 65.192 64.290 0.902 RESID 763 (S): H 8.726 8.726 7.985 0.741 RESID 764 (G): N 116.915 116.915 110.215 6.700 RESID 764 (G): CA 45.449 45.449 45.651 -0.202 RESID 764 (G): H 11.017 11.017 8.663 2.354 RESID 765 (T): N 107.334 107.334 110.669 -3.335 RESID 765 (T): HA 4.829 4.829 5.214 -0.385 RESID 765 (T): CA 58.759 58.759 60.820 -2.061 RESID 765 (T): CB 73.383 73.383 71.924 1.459 RESID 765 (T): H 7.693 7.693 8.084 -0.391 RESID 766 (L): N 124.664 124.664 124.778 -0.114 RESID 766 (L): HA 4.900 4.900 4.839 0.061 RESID 766 (L): CA 52.339 52.339 53.832 -1.493 RESID 766 (L): CB 42.339 42.339 42.914 -0.576 RESID 766 (L): H 9.209 9.209 8.769 0.440 RESID 767 (G): N 112.024 112.024 112.136 -0.112 RESID 767 (G): CA 44.123 44.123 43.936 0.187 RESID 767 (G): H 8.910 8.910 9.101 -0.191 RESID 768 (P): HA 4.318 4.318 4.565 -0.247 RESID 768 (P): CA 67.127 67.127 66.063 1.064 RESID 768 (P): CB 32.029 32.029 32.125 -0.096 RESID 769 (E): N 115.246 115.246 117.852 -2.606 RESID 769 (E): HA 3.971 3.971 4.144 -0.173 RESID 769 (E): CA 59.621 59.621 58.963 0.658 RESID 769 (E): CB 28.628 28.628 29.105 -0.477 RESID 769 (E): H 8.622 8.622 8.999 -0.377 RESID 770 (E): N 121.127 121.127 118.285 2.842 RESID 770 (E): HA 4.272 4.272 4.247 0.025 RESID 770 (E): CA 58.497 58.497 58.344 0.153 RESID 770 (E): CB 31.372 31.372 29.898 1.474 RESID 770 (E): H 7.493 7.493 8.003 -0.510 RESID 771 (F): N 117.688 117.688 122.089 -4.401 RESID 771 (F): HA 4.355 4.355 4.273 0.082 RESID 771 (F): CA 58.625 58.625 60.681 -2.057 RESID 771 (F): CB 38.810 38.810 39.468 -0.658 RESID 771 (F): H 9.110 9.110 8.937 0.173 RESID 772 (K): N 119.789 119.789 118.583 1.206 RESID 772 (K): HA 3.313 3.313 3.676 -0.363 RESID 772 (K): CA 60.672 60.672 58.302 2.370 RESID 772 (K): CB 31.979 31.979 30.843 1.136 RESID 772 (K): H 8.594 8.594 7.985 0.609 RESID 773 (A): N 118.461 118.461 120.619 -2.158 RESID 773 (A): HA 3.881 3.881 4.021 -0.140 RESID 773 (A): CA 55.013 55.013 53.793 1.220 RESID 773 (A): CB 17.629 17.629 18.978 -1.349 RESID 773 (A): H 7.231 7.231 7.515 -0.284 RESID 774 (C): N 120.913 120.913 119.265 1.648 RESID 774 (C): HA 2.435 2.435 2.726 -0.291 RESID 774 (C): CA 61.174 61.174 61.407 -0.233 RESID 774 (C): CB 26.215 26.215 26.322 -0.107 RESID 774 (C): H 7.498 7.498 7.781 -0.283 RESID 775 (L): N 119.201 119.201 118.647 0.554 RESID 775 (L): HA 3.766 3.766 3.545 0.222 RESID 775 (L): CA 57.932 57.932 56.266 1.666 RESID 775 (L): CB 40.950 40.950 41.018 -0.068 RESID 775 (L): H 8.372 8.372 7.627 0.745 RESID 776 (I): N 121.051 121.051 118.479 2.572 RESID 776 (I): HA 4.090 4.090 2.425 1.665 RESID 776 (I): CA 65.244 65.244 64.346 0.898 RESID 776 (I): CB 37.991 37.991 37.175 0.817 RESID 776 (I): H 8.358 8.358 6.721 1.637 RESID 777 (S): N 119.109 119.109 113.896 5.213 RESID 777 (S): HA 4.291 4.291 4.228 0.063 RESID 777 (S): CA 61.725 61.725 60.371 1.354 RESID 777 (S): CB 62.995 62.995 63.067 -0.072 RESID 777 (S): H 7.822 7.822 7.374 0.448 RESID 778 (L): N 121.208 121.208 118.064 3.144 RESID 778 (L): HA 4.506 4.506 4.362 0.144 RESID 778 (L): CA 54.999 54.999 53.649 1.350 RESID 778 (L): CB 42.670 42.670 41.841 0.829 RESID 778 (L): H 7.671 7.671 7.001 0.670 RESID 779 (G): N 106.232 106.232 107.288 -1.056 RESID 779 (G): CA 45.287 45.287 45.521 -0.234 RESID 779 (G): H 7.897 7.897 7.273 0.624 RESID 780 (Y): N 120.772 120.772 118.296 2.476 RESID 780 (Y): HA 4.142 4.142 4.425 -0.283 RESID 780 (Y): CA 59.231 59.231 54.796 4.435 RESID 780 (Y): CB 38.341 38.341 38.201 0.140 RESID 780 (Y): H 8.072 8.072 7.383 0.689 RESID 781 (D): N 124.304 124.304 119.333 4.971 RESID 781 (D): HA 4.665 4.665 4.626 0.039 RESID 781 (D): CA 53.148 53.148 54.857 -1.709 RESID 781 (D): CB 39.804 39.804 40.941 -1.137 RESID 781 (D): H 8.862 8.862 9.208 -0.346 RESID 782 (I): N 122.271 122.271 112.095 10.176 RESID 782 (I): HA 4.341 4.341 4.394 -0.053 RESID 782 (I): CA 58.992 58.992 58.755 0.237 RESID 782 (I): CB 37.907 37.907 40.531 -2.624 RESID 782 (I): H 7.344 7.344 6.942 0.402 RESID 783 (G): N 112.322 112.322 105.909 6.413 RESID 783 (G): CA 44.523 44.523 44.425 0.098 RESID 783 (G): H 8.122 8.122 8.078 0.044 RESID 784 (N): N 118.727 118.727 117.640 1.087 RESID 784 (N): HA 4.882 4.882 4.611 0.271 RESID 784 (N): CA 52.098 52.098 52.944 -0.846 RESID 784 (N): CB 37.424 37.424 38.772 -1.348 RESID 784 (N): H 8.452 8.452 8.646 -0.194 RESID 785 (D): N 119.826 119.826 120.553 -0.727 RESID 785 (D): HA 4.778 4.778 4.745 0.033 RESID 785 (D): CA 52.164 52.164 52.056 0.108 RESID 785 (D): CB 39.657 39.657 42.093 -2.436 RESID 785 (D): H 8.145 8.145 7.747 0.398 RESID 786 (P): HA 4.271 4.271 4.271 0.000 RESID 786 (P): CA 66.265 66.265 65.087 1.178 RESID 786 (P): CB 32.011 32.011 32.082 -0.071 RESID 787 (Q): N 118.097 118.097 116.832 1.265 RESID 787 (Q): HA 4.141 4.141 4.227 -0.086 RESID 787 (Q): CA 59.115 59.115 57.939 1.176 RESID 787 (Q): CB 27.732 27.732 28.377 -0.645 RESID 787 (Q): H 8.409 8.409 9.046 -0.637 RESID 788 (G): N 113.421 113.421 108.455 4.966 RESID 788 (G): CA 47.317 47.317 46.942 0.375 RESID 788 (G): H 8.644 8.644 7.853 0.791 RESID 789 (E): N 121.223 121.223 121.212 0.011 RESID 789 (E): HA 4.148 4.148 4.277 -0.129 RESID 789 (E): CA 59.344 59.344 59.254 0.090 RESID 789 (E): CB 29.435 29.435 29.426 0.009 RESID 789 (E): H 8.514 8.514 8.698 -0.184 RESID 790 (A): N 122.879 122.879 122.601 0.278 RESID 790 (A): HA 4.247 4.247 4.215 0.032 RESID 790 (A): CA 54.907 54.907 55.116 -0.209 RESID 790 (A): CB 17.780 17.780 18.451 -0.671 RESID 790 (A): H 8.024 8.024 7.652 0.372 RESID 791 (E): N 122.622 122.622 119.086 3.536 RESID 791 (E): HA 4.687 4.687 4.131 0.556 RESID 791 (E): CA 58.134 58.134 58.427 -0.293 RESID 791 (E): CB 29.061 29.061 29.455 -0.394 RESID 791 (E): H 8.280 8.280 7.929 0.351 RESID 792 (F): N 119.949 119.949 121.113 -1.164 RESID 792 (F): HA 4.038 4.038 4.249 -0.211 RESID 792 (F): CA 61.812 61.812 61.214 0.598 RESID 792 (F): CB 38.598 38.598 38.616 -0.018 RESID 792 (F): H 8.722 8.722 8.650 0.072 RESID 793 (A): N 119.652 119.652 121.776 -2.124 RESID 793 (A): HA 3.854 3.854 3.384 0.470 RESID 793 (A): CA 54.902 54.902 54.550 0.352 RESID 793 (A): CB 17.628 17.628 17.837 -0.208 RESID 793 (A): H 8.163 8.163 7.754 0.409 RESID 794 (R): N 121.092 121.092 119.442 1.650 RESID 794 (R): HA 3.910 3.910 4.019 -0.110 RESID 794 (R): CA 59.471 59.471 58.911 0.560 RESID 794 (R): CB 30.092 30.092 29.871 0.221 RESID 794 (R): H 8.034 8.034 7.804 0.230 RESID 795 (I): N 121.394 121.394 120.357 1.037 RESID 795 (I): HA 3.388 3.388 3.802 -0.414 RESID 795 (I): CA 65.848 65.848 64.942 0.906 RESID 795 (I): CB 38.209 38.209 38.300 -0.091 RESID 795 (I): H 8.049 8.049 7.840 0.209 RESID 796 (M): N 119.012 119.012 119.136 -0.124 RESID 796 (M): HA 4.155 4.155 3.971 0.183 RESID 796 (M): CA 56.470 56.470 57.974 -1.504 RESID 796 (M): CB 29.892 29.892 31.410 -1.518 RESID 796 (M): H 8.589 8.589 8.252 0.337 RESID 797 (S): N 114.132 114.132 112.836 1.296 RESID 797 (S): HA 4.097 4.097 4.214 -0.117 RESID 797 (S): CA 61.231 61.231 60.332 0.899 RESID 797 (S): CB 62.895 62.895 63.531 -0.636 RESID 797 (S): H 7.732 7.732 7.714 0.018 RESID 798 (I): N 120.873 120.873 116.170 4.703 RESID 798 (I): HA 3.818 3.818 4.190 -0.372 RESID 798 (I): CA 63.875 63.875 63.033 0.842 RESID 798 (I): CB 38.863 38.863 38.713 0.150 RESID 798 (I): H 7.352 7.352 7.753 -0.401 RESID 799 (V): N 110.552 110.552 113.145 -2.593 RESID 799 (V): HA 4.243 4.243 4.066 0.177 RESID 799 (V): CA 62.616 62.616 60.771 1.845 RESID 799 (V): CB 32.416 32.416 30.778 1.638 RESID 799 (V): H 7.648 7.648 7.908 -0.260 RESID 800 (D): N 119.435 119.435 119.940 -0.505 RESID 800 (D): HA 5.225 5.225 5.100 0.125 RESID 800 (D): CA 51.715 51.715 50.051 1.664 RESID 800 (D): CB 41.086 41.086 41.337 -0.251 RESID 800 (D): H 8.074 8.074 7.550 0.524 RESID 801 (P): HA 4.331 4.331 4.395 -0.064 RESID 801 (P): CA 64.819 64.819 63.994 0.825 RESID 801 (P): CB 31.689 31.689 32.065 -0.376 RESID 802 (N): N 115.164 115.164 116.449 -1.285 RESID 802 (N): HA 4.760 4.760 4.713 0.047 RESID 802 (N): CA 52.998 52.998 52.986 0.012 RESID 802 (N): CB 37.952 37.952 39.235 -1.283 RESID 802 (N): H 8.949 8.949 7.823 1.126 RESID 803 (R): N 117.446 117.446 116.426 1.020 RESID 803 (R): HA 3.830 3.830 4.214 -0.384 RESID 803 (R): CA 56.888 56.888 57.061 -0.173 RESID 803 (R): CB 26.354 26.354 27.201 -0.847 RESID 803 (R): H 7.958 7.958 7.766 0.192 RESID 804 (L): N 123.307 123.307 115.261 8.046 RESID 804 (L): HA 4.156 4.156 4.695 -0.539 RESID 804 (L): CA 56.373 56.373 54.612 1.761 RESID 804 (L): CB 42.930 42.930 41.876 1.054 RESID 804 (L): H 10.591 10.591 8.196 2.395 RESID 805 (G): N 110.516 110.516 107.586 2.930 RESID 805 (G): CA 44.944 44.944 45.811 -0.867 RESID 805 (G): H 11.001 11.001 8.606 2.395 RESID 806 (V): N 109.840 109.840 114.872 -5.032 RESID 806 (V): HA 4.571 4.571 4.403 0.168 RESID 806 (V): CA 58.566 58.566 59.590 -1.024 RESID 806 (V): CB 36.853 36.853 34.624 2.228 RESID 806 (V): H 6.831 6.831 7.269 -0.438 RESID 807 (V): N 122.184 122.184 122.786 -0.602 RESID 807 (V): HA 4.167 4.167 4.344 -0.177 RESID 807 (V): CA 61.644 61.644 60.111 1.533 RESID 807 (V): CB 32.383 32.383 30.983 1.400 RESID 807 (V): H 9.007 9.007 8.787 0.220 RESID 808 (T): N 117.391 117.391 117.053 0.338 RESID 808 (T): HA 4.593 4.593 4.594 -0.001 RESID 808 (T): CA 60.615 60.615 59.246 1.369 RESID 808 (T): CB 70.695 70.695 71.015 -0.320 RESID 808 (T): H 7.925 7.925 7.830 0.095 RESID 809 (F): N 122.236 122.236 117.995 4.241 RESID 809 (F): HA 3.640 3.640 4.461 -0.821 RESID 809 (F): CA 61.749 61.749 61.612 0.137 RESID 809 (F): CB 38.177 38.177 37.469 0.707 RESID 809 (F): H 9.349 9.349 8.263 1.086 RESID 810 (Q): N 116.788 116.788 117.268 -0.480 RESID 810 (Q): HA 3.598 3.598 4.205 -0.607 RESID 810 (Q): CA 58.582 58.582 57.800 0.782 RESID 810 (Q): CB 28.199 28.199 28.417 -0.218 RESID 810 (Q): H 8.572 8.572 7.886 0.686 RESID 811 (A): N 121.208 121.208 122.133 -0.925 RESID 811 (A): HA 4.119 4.119 4.168 -0.049 RESID 811 (A): CA 54.911 54.911 53.824 1.087 RESID 811 (A): CB 19.265 19.265 18.750 0.515 RESID 811 (A): H 7.667 7.667 7.608 0.059 RESID 812 (F): N 119.805 119.805 118.843 0.962 RESID 812 (F): HA 3.980 3.980 4.369 -0.389 RESID 812 (F): CA 61.740 61.740 62.100 -0.360 RESID 812 (F): CB 39.670 39.670 38.719 0.951 RESID 812 (F): H 8.400 8.400 8.369 0.031 RESID 813 (I): N 118.098 118.098 118.574 -0.476 RESID 813 (I): HA 3.146 3.146 4.033 -0.887 RESID 813 (I): CA 63.299 63.299 62.527 0.772 RESID 813 (I): CB 36.202 36.202 36.387 -0.185 RESID 813 (I): H 8.364 8.364 7.809 0.555 RESID 814 (D): N 123.528 123.528 120.438 3.090 RESID 814 (D): HA 4.196 4.196 4.372 -0.176 RESID 814 (D): CA 57.680 57.680 57.263 0.417 RESID 814 (D): CB 40.236 40.236 40.815 -0.579 RESID 814 (D): H 8.221 8.221 7.853 0.368 RESID 815 (F): N 120.584 120.584 118.457 2.127 RESID 815 (F): HA 4.129 4.129 4.479 -0.350 RESID 815 (F): CA 61.084 61.084 60.602 0.481 RESID 815 (F): CB 39.698 39.698 39.732 -0.034 RESID 815 (F): H 7.887 7.887 7.812 0.075 RESID 816 (M): N 116.960 116.960 119.020 -2.060 RESID 816 (M): HA 3.782 3.782 4.094 -0.312 RESID 816 (M): CA 55.662 55.662 56.837 -1.175 RESID 816 (M): CB 30.033 30.033 31.971 -1.938 RESID 816 (M): H 8.372 8.372 8.194 0.178 RESID 817 (S): N 114.277 114.277 112.651 1.626 RESID 817 (S): HA 4.194 4.194 4.229 -0.035 RESID 817 (S): CA 60.521 60.521 59.920 0.601 RESID 817 (S): CB 63.185 63.185 63.277 -0.092 RESID 817 (S): H 8.074 8.074 8.291 -0.217 RESID 818 (R): N 121.493 121.493 121.110 0.383 RESID 818 (R): HA 4.124 4.124 4.186 -0.062 RESID 818 (R): CA 57.684 57.684 56.822 0.862 RESID 818 (R): CB 30.315 30.315 29.313 1.002 RESID 818 (R): H 7.288 7.288 8.115 -0.827 RESID 819 (E): N 119.737 119.737 118.227 1.510 RESID 819 (E): HA 4.101 4.101 4.079 0.022 RESID 819 (E): CA 57.066 57.066 58.778 -1.712 RESID 819 (E): CB 30.491 30.491 29.058 1.433 RESID 819 (E): H 8.045 8.045 7.627 0.418 RESID 820 (T): N 112.128 112.128 110.307 1.821 RESID 820 (T): HA 4.280 4.280 3.787 0.493 RESID 820 (T): CA 62.055 62.055 62.760 -0.705 RESID 820 (T): CB 69.828 69.828 68.654 1.174 RESID 820 (T): H 7.760 7.760 7.425 0.335 RESID 821 (A): N 126.098 126.098 122.401 3.697 RESID 821 (A): HA 4.284 4.284 4.332 -0.048 RESID 821 (A): CA 52.726 52.726 50.801 1.925 RESID 821 (A): CB 19.304 19.304 21.177 -1.873 RESID 821 (A): H 7.957 7.957 7.171 0.786 RESID 822 (D): N 119.904 119.904 120.735 -0.831 RESID 822 (D): HA 4.613 4.613 4.735 -0.122 RESID 822 (D): CA 54.335 54.335 54.608 -0.273 RESID 822 (D): CB 41.032 41.032 41.784 -0.752 RESID 822 (D): H 8.352 8.352 8.407 -0.055 RESID 823 (T): N 114.142 114.142 115.744 -1.602 RESID 823 (T): HA 4.278 4.278 4.648 -0.370 RESID 823 (T): CA 62.117 62.117 60.361 1.756 RESID 823 (T): CB 69.584 69.584 71.594 -2.010 RESID 823 (T): H 8.079 8.079 8.302 -0.223 RESID 824 (D): N 123.261 123.261 121.073 2.188 RESID 824 (D): HA 4.657 4.657 4.525 0.132 RESID 824 (D): CA 54.786 54.786 56.598 -1.812 RESID 824 (D): CB 41.085 41.085 40.559 0.526 RESID 824 (D): H 8.431 8.431 8.909 -0.478 RESID 825 (T): N 114.932 114.932 113.801 1.131 RESID 825 (T): HA 4.161 4.161 4.217 -0.056 RESID 825 (T): CA 63.109 63.109 64.786 -1.677 RESID 825 (T): CB 69.455 69.455 68.545 0.910 RESID 825 (T): H 8.155 8.155 8.514 -0.359 RESID 826 (A): N 124.961 124.961 124.376 0.585 RESID 826 (A): HA 4.160 4.160 4.159 0.001 RESID 826 (A): CA 54.392 54.392 54.003 0.389 RESID 826 (A): CB 18.610 18.610 17.967 0.643 RESID 826 (A): H 8.379 8.379 8.111 0.268 RESID 827 (D): N 117.765 117.765 118.042 -0.277 RESID 827 (D): HA 4.425 4.425 4.326 0.099 RESID 827 (D): CA 56.051 56.051 57.031 -0.980 RESID 827 (D): CB 40.559 40.559 41.008 -0.449 RESID 827 (D): H 8.250 8.250 7.817 0.433 RESID 828 (Q): N 120.523 120.523 117.661 2.862 RESID 828 (Q): HA 4.091 4.091 4.067 0.024 RESID 828 (Q): CA 57.814 57.814 57.999 -0.185 RESID 828 (Q): CB 28.549 28.549 28.780 -0.232 RESID 828 (Q): H 8.076 8.076 7.599 0.477 RESID 829 (V): N 120.970 120.970 118.862 2.108 RESID 829 (V): HA 3.525 3.525 3.880 -0.355 RESID 829 (V): CA 65.194 65.194 64.518 0.676 RESID 829 (V): CB 31.541 31.541 32.154 -0.613 RESID 829 (V): H 8.051 8.051 7.265 0.786 RESID 830 (M): N 119.572 119.572 119.493 0.079 RESID 830 (M): HA 4.006 4.006 4.320 -0.314 RESID 830 (M): CA 57.977 57.977 54.401 3.576 RESID 830 (M): CB 31.995 31.995 31.487 0.508 RESID 830 (M): H 8.110 8.110 8.462 -0.352 RESID 831 (A): N 121.059 121.059 121.905 -0.846 RESID 831 (A): HA 4.045 4.045 3.357 0.688 RESID 831 (A): CA 54.501 54.501 54.186 0.315 RESID 831 (A): CB 18.067 18.067 17.381 0.686 RESID 831 (A): H 7.836 7.836 7.673 0.163 RESID 832 (S): N 114.256 114.256 115.643 -1.387 RESID 832 (S): HA 4.141 4.141 3.976 0.165 RESID 832 (S): CA 60.845 60.845 61.160 -0.315 RESID 832 (S): CB 62.613 62.613 62.783 -0.170 RESID 832 (S): H 7.714 7.714 7.347 0.367 RESID 833 (F): N 121.847 121.847 119.261 2.586 RESID 833 (F): HA 3.823 3.823 4.267 -0.444 RESID 833 (F): CA 58.627 58.627 57.800 0.827 RESID 833 (F): CB 38.127 38.127 37.464 0.663 RESID 833 (F): H 7.740 7.740 7.543 0.197 RESID 834 (K): N 118.759 118.759 120.951 -2.192 RESID 834 (K): HA 3.589 3.589 3.787 -0.198 RESID 834 (K): CA 59.384 59.384 58.491 0.893 RESID 834 (K): CB 32.143 32.143 32.130 0.013 RESID 834 (K): H 7.843 7.843 7.970 -0.127 RESID 835 (I): N 118.537 118.537 120.140 -1.603 RESID 835 (I): HA 3.736 3.736 3.715 0.021 RESID 835 (I): CA 63.714 63.714 64.722 -1.008 RESID 835 (I): CB 37.825 37.825 37.966 -0.141 RESID 835 (I): H 7.315 7.315 7.161 0.154 RESID 836 (L): N 121.201 121.201 118.541 2.660 RESID 836 (L): HA 3.955 3.955 3.847 0.108 RESID 836 (L): CA 57.074 57.074 56.959 0.115 RESID 836 (L): CB 42.415 42.415 42.034 0.381 RESID 836 (L): H 7.625 7.625 8.053 -0.428 RESID 837 (A): N 119.184 119.184 118.609 0.575 RESID 837 (A): HA 3.895 3.895 3.941 -0.046 RESID 837 (A): CA 53.301 53.301 53.772 -0.471 RESID 837 (A): CB 19.338 19.338 19.143 0.195 RESID 837 (A): H 8.099 8.099 7.424 0.675 RESID 838 (G): N 107.030 107.030 106.686 0.344 RESID 838 (G): CA 46.918 46.918 46.764 0.153 RESID 838 (G): H 7.676 7.676 8.389 -0.713 RESID 839 (D): N 122.291 122.291 124.415 -2.124 RESID 839 (D): HA 4.477 4.477 4.914 -0.437 RESID 839 (D): CA 54.511 54.511 53.807 0.704 RESID 839 (D): CB 40.181 40.181 42.020 -1.839 RESID 839 (D): H 8.704 8.704 8.080 0.624 RESID 840 (K): N 117.582 117.582 120.904 -3.322 RESID 840 (K): HA 4.301 4.301 4.504 -0.203 RESID 840 (K): CA 55.780 55.780 55.940 -0.160 RESID 840 (K): CB 33.710 33.710 33.468 0.242 RESID 840 (K): H 7.583 7.583 7.421 0.162 RESID 841 (N): N 116.678 116.678 117.602 -0.924 RESID 841 (N): HA 4.611 4.611 4.615 -0.004 RESID 841 (N): CA 53.466 53.466 53.900 -0.434 RESID 841 (N): CB 39.155 39.155 39.028 0.127 RESID 841 (N): H 8.693 8.693 8.903 -0.210 RESID 842 (Y): N 112.236 112.236 114.167 -1.931 RESID 842 (Y): HA 4.986 4.986 4.918 0.068 RESID 842 (Y): CA 54.918 54.918 56.159 -1.241 RESID 842 (Y): CB 40.595 40.595 40.639 -0.044 RESID 842 (Y): H 6.637 6.637 7.292 -0.655 RESID 843 (I): N 115.475 115.475 121.738 -6.263 RESID 843 (I): HA 4.792 4.792 4.593 0.199 RESID 843 (I): CA 58.957 58.957 58.350 0.607 RESID 843 (I): CB 43.009 43.009 42.848 0.161 RESID 843 (I): H 8.630 8.630 9.314 -0.684 RESID 844 (T): N 117.169 117.169 118.075 -0.906 RESID 844 (T): HA 5.370 5.370 5.262 0.108 RESID 844 (T): CA 60.177 60.177 60.630 -0.453 RESID 844 (T): CB 71.088 71.088 70.721 0.367 RESID 844 (T): H 9.330 9.330 9.350 -0.019 RESID 845 (M): N 119.860 119.860 120.688 -0.828 RESID 845 (M): HA 3.824 3.824 4.052 -0.228 RESID 845 (M): CA 60.321 60.321 60.363 -0.042 RESID 845 (M): CB 33.030 33.030 32.270 0.760 RESID 845 (M): H 8.556 8.556 8.744 -0.188 RESID 846 (D): N 116.363 116.363 118.516 -2.153 RESID 846 (D): HA 4.280 4.280 4.387 -0.107 RESID 846 (D): CA 57.404 57.404 57.278 0.126 RESID 846 (D): CB 40.584 40.584 40.720 -0.136 RESID 846 (D): H 8.377 8.377 8.698 -0.321 RESID 847 (E): N 120.577 120.577 119.543 1.034 RESID 847 (E): HA 3.854 3.854 4.069 -0.215 RESID 847 (E): CA 59.657 59.657 59.047 0.610 RESID 847 (E): CB 29.660 29.660 29.707 -0.047 RESID 847 (E): H 7.855 7.855 7.577 0.278 RESID 848 (L): N 118.714 118.714 119.281 -0.567 RESID 848 (L): HA 3.822 3.822 4.097 -0.275 RESID 848 (L): CA 58.725 58.725 57.587 1.138 RESID 848 (L): CB 42.457 42.457 42.160 0.297 RESID 848 (L): H 7.849 7.849 7.481 0.368 RESID 849 (R): N 113.972 113.972 114.634 -0.662 RESID 849 (R): HA 3.924 3.924 4.257 -0.333 RESID 849 (R): CA 58.595 58.595 56.937 1.658 RESID 849 (R): CB 30.100 30.100 29.229 0.871 RESID 849 (R): H 8.053 8.053 7.809 0.244 RESID 850 (R): N 118.178 118.178 118.428 -0.250 RESID 850 (R): HA 4.193 4.193 4.412 -0.219 RESID 850 (R): CA 58.245 58.245 57.228 1.017 RESID 850 (R): CB 31.120 31.120 31.922 -0.802 RESID 850 (R): H 7.743 7.743 7.927 -0.184 RESID 851 (E): N 115.518 115.518 119.167 -3.649 RESID 851 (E): HA 4.350 4.350 4.370 -0.020 RESID 851 (E): CA 56.886 56.886 57.193 -0.307 RESID 851 (E): CB 31.590 31.590 31.249 0.341 RESID 851 (E): H 7.596 7.596 7.794 -0.198 RESID 852 (L): N 119.148 119.148 121.449 -2.301 RESID 852 (L): HA 4.894 4.894 5.087 -0.193 RESID 852 (L): CA 52.174 52.174 51.792 0.382 RESID 852 (L): CB 42.469 42.469 41.581 0.888 RESID 852 (L): H 7.890 7.890 7.766 0.124 RESID 853 (P): HA 4.347 4.347 4.385 -0.038 RESID 853 (P): CA 65.119 65.119 64.132 0.987 RESID 853 (P): CB 31.631 31.631 30.319 1.312 RESID 854 (P): HA 4.270 4.270 4.455 -0.185 RESID 854 (P): CA 66.336 66.336 62.002 4.334 RESID 854 (P): CB 32.256 32.256 32.920 -0.665 RESID 855 (D): N 114.865 114.865 119.207 -4.342 RESID 855 (D): HA 4.349 4.349 4.356 -0.007 RESID 855 (D): CA 56.913 56.913 57.582 -0.669 RESID 855 (D): CB 39.244 39.244 40.589 -1.345 RESID 855 (D): H 8.801 8.801 8.286 0.515 RESID 856 (Q): N 121.465 121.465 118.792 2.673 RESID 856 (Q): HA 4.199 4.199 4.291 -0.092 RESID 856 (Q): CA 58.317 58.317 59.384 -1.067 RESID 856 (Q): CB 29.247 29.247 28.222 1.025 RESID 856 (Q): H 7.472 7.472 8.445 -0.973 RESID 857 (A): N 122.805 122.805 121.864 0.941 RESID 857 (A): HA 3.799 3.799 4.004 -0.205 RESID 857 (A): CA 56.303 56.303 55.693 0.610 RESID 857 (A): CB 17.944 17.944 18.178 -0.234 RESID 857 (A): H 8.882 8.882 8.130 0.752 RESID 858 (E): N 114.094 114.094 118.800 -4.706 RESID 858 (E): HA 4.024 4.024 4.019 0.005 RESID 858 (E): CA 58.682 58.682 58.612 0.070 RESID 858 (E): CB 28.639 28.639 29.067 -0.428 RESID 858 (E): H 8.155 8.155 7.855 0.300 RESID 859 (Y): N 120.665 120.665 122.181 -1.516 RESID 859 (Y): HA 4.084 4.084 4.110 -0.026 RESID 859 (Y): CA 61.006 61.006 60.941 0.065 RESID 859 (Y): CB 38.687 38.687 38.170 0.517 RESID 859 (Y): H 7.708 7.708 8.369 -0.661 RESID 860 (C): N 115.812 115.812 116.727 -0.915 RESID 860 (C): HA 4.158 4.158 3.333 0.825 RESID 860 (C): CA 64.254 64.254 64.267 -0.013 RESID 860 (C): CB 27.304 27.304 27.110 0.194 RESID 860 (C): H 8.113 8.113 7.889 0.224 RESID 861 (I): N 120.078 120.078 120.011 0.067 RESID 861 (I): HA 3.339 3.339 3.663 -0.324 RESID 861 (I): CA 65.643 65.643 65.246 0.397 RESID 861 (I): CB 38.714 38.714 37.676 1.038 RESID 861 (I): H 8.453 8.453 7.830 0.623 RESID 862 (A): N 116.691 116.691 120.809 -4.118 RESID 862 (A): HA 4.209 4.209 4.070 0.139 RESID 862 (A): CA 53.222 53.222 54.513 -1.291 RESID 862 (A): CB 19.002 19.002 18.611 0.391 RESID 862 (A): H 7.307 7.307 8.138 -0.831 RESID 863 (R): N 117.226 117.226 115.993 1.233 RESID 863 (R): HA 4.274 4.274 4.645 -0.371 RESID 863 (R): CA 56.051 56.051 55.543 0.508 RESID 863 (R): CB 31.389 31.389 31.308 0.081 RESID 863 (R): H 7.358 7.358 7.490 -0.132 RESID 864 (M): N 117.583 117.583 119.126 -1.543 RESID 864 (M): HA 4.561 4.561 4.399 0.162 RESID 864 (M): CA 54.927 54.927 55.703 -0.776 RESID 864 (M): CB 37.418 37.418 34.212 3.206 RESID 864 (M): H 7.153 7.153 7.382 -0.229 RESID 865 (A): N 124.643 124.643 125.867 -1.224 RESID 865 (A): HA 3.866 3.866 4.576 -0.710 RESID 865 (A): CA 49.194 49.194 49.617 -0.423 RESID 865 (A): CB 18.647 18.647 18.306 0.341 RESID 865 (A): H 8.557 8.557 8.098 0.459 RESID 866 (P): HA 4.496 4.496 4.477 0.019 RESID 866 (P): CA 62.724 62.724 62.903 -0.179 RESID 866 (P): CB 31.980 31.980 30.484 1.496 RESID 867 (Y): N 122.461 122.461 125.931 -3.470 RESID 867 (Y): HA 4.728 4.728 4.455 0.273 RESID 867 (Y): CA 57.096 57.096 55.633 1.462 RESID 867 (Y): CB 39.175 39.175 37.354 1.821 RESID 867 (Y): H 8.128 8.128 8.134 -0.006 RESID 868 (T): HA 4.351 4.351 4.652 -0.301 RESID 868 (T): CA 60.271 60.271 60.531 -0.260 RESID 868 (T): CB 68.737 68.737 69.618 -0.881 RESID 869 (G): CA 44.914 44.914 42.265 2.649 RESID 870 (P): HA 4.329 4.329 4.383 -0.054 RESID 870 (P): CA 64.697 64.697 64.049 0.648 RESID 870 (P): CB 31.579 31.579 32.181 -0.602 RESID 871 (D): N 116.207 116.207 115.740 0.467 RESID 871 (D): HA 4.604 4.604 4.599 0.005 RESID 871 (D): CA 52.749 52.749 53.963 -1.214 RESID 871 (D): CB 38.929 38.929 40.540 -1.611 RESID 871 (D): H 9.267 9.267 8.503 0.764 RESID 872 (S): N 112.349 112.349 115.508 -3.159 RESID 872 (S): HA 3.497 3.497 4.479 -0.982 RESID 872 (S): CA 59.065 59.065 57.666 1.399 RESID 872 (S): CB 63.125 63.125 65.484 -2.359 RESID 872 (S): H 7.487 7.487 7.455 0.032 RESID 873 (V): N 113.567 113.567 115.784 -2.217 RESID 873 (V): HA 4.729 4.729 4.553 0.176 RESID 873 (V): CA 58.044 58.044 58.351 -0.307 RESID 873 (V): CB 32.911 32.911 31.321 1.590 RESID 873 (V): H 6.411 6.411 8.104 -1.693 RESID 874 (P): HA 4.296 4.296 4.526 -0.230 RESID 874 (P): CA 64.335 64.335 63.349 0.987 RESID 874 (P): CB 31.515 31.515 30.161 1.354 RESID 875 (G): N 112.118 112.118 107.671 4.447 RESID 875 (G): CA 45.557 45.557 45.638 -0.081 RESID 875 (G): H 8.800 8.800 8.030 0.770 RESID 876 (A): N 120.262 120.262 123.847 -3.585 RESID 876 (A): HA 4.100 4.100 5.627 -1.527 RESID 876 (A): CA 53.073 53.073 50.179 2.894 RESID 876 (A): CB 20.508 20.508 21.683 -1.175 RESID 876 (A): H 7.762 7.762 7.641 0.121 RESID 877 (L): N 125.695 125.695 121.355 4.340 RESID 877 (L): HA 4.776 4.776 5.114 -0.338 RESID 877 (L): CA 54.269 54.269 53.709 0.560 RESID 877 (L): CB 44.799 44.799 46.955 -2.156 RESID 877 (L): H 9.595 9.595 9.345 0.250 RESID 878 (D): N 119.823 119.823 122.132 -2.309 RESID 878 (D): HA 4.879 4.879 4.562 0.317 RESID 878 (D): CA 51.997 51.997 52.802 -0.805 RESID 878 (D): CB 40.781 40.781 41.453 -0.672 RESID 878 (D): H 9.031 9.031 7.793 1.238 RESID 879 (Y): N 126.556 126.556 124.294 2.262 RESID 879 (Y): HA 4.591 4.591 3.834 0.757 RESID 879 (Y): CA 59.396 59.396 59.705 -0.309 RESID 879 (Y): CB 37.321 37.321 37.362 -0.041 RESID 879 (Y): H 7.456 7.456 7.933 -0.477 RESID 880 (M): N 119.958 119.958 113.346 6.612 RESID 880 (M): HA 4.605 4.605 4.660 -0.055 RESID 880 (M): CA 56.044 56.044 56.957 -0.913 RESID 880 (M): CB 30.101 30.101 33.082 -2.981 RESID 880 (M): H 7.627 7.627 7.207 0.420 RESID 881 (S): N 114.328 114.328 115.812 -1.484 RESID 881 (S): HA 4.471 4.471 4.578 -0.107 RESID 881 (S): CA 58.917 58.917 57.310 1.607 RESID 881 (S): CB 64.447 64.447 63.597 0.850 RESID 881 (S): H 7.726 7.726 8.076 -0.350 RESID 882 (F): N 122.735 122.735 119.837 2.898 RESID 882 (F): HA 4.722 4.722 4.327 0.395 RESID 882 (F): CA 59.231 59.231 57.281 1.950 RESID 882 (F): CB 40.285 40.285 38.946 1.339 RESID 882 (F): H 7.385 7.385 7.305 0.080 RESID 883 (S): N 120.156 120.156 117.438 2.718 RESID 883 (S): HA 4.299 4.299 4.385 -0.086 RESID 883 (S): CA 57.280 57.280 58.430 -1.150 RESID 883 (S): CB 64.601 64.601 64.098 0.503 RESID 883 (S): H 7.472 7.472 8.185 -0.713 RESID 884 (T): N 110.683 110.683 114.354 -3.671 RESID 884 (T): HA 3.966 3.966 4.248 -0.282 RESID 884 (T): CA 63.465 63.465 62.920 0.545 RESID 884 (T): CB 68.899 68.899 69.151 -0.252 RESID 884 (T): H 7.996 7.996 8.304 -0.308 RESID 885 (A): N 125.456 125.456 124.687 0.769 RESID 885 (A): HA 4.236 4.236 4.523 -0.287 RESID 885 (A): CA 52.030 52.030 51.143 0.887 RESID 885 (A): CB 19.225 19.225 20.405 -1.180 RESID 885 (A): H 7.905 7.905 7.576 0.329 RESID 886 (L): N 120.638 120.638 120.957 -0.319 RESID 886 (L): HA 4.002 4.002 4.457 -0.455 RESID 886 (L): CA 55.462 55.462 54.343 1.119 RESID 886 (L): CB 42.265 42.265 43.219 -0.954 RESID 886 (L): H 8.079 8.079 8.432 -0.353 RESID 887 (Y): N 121.526 121.526 120.204 1.322 RESID 887 (Y): HA 4.356 4.356 4.393 -0.037 RESID 887 (Y): CA 58.750 58.750 58.450 0.300 RESID 887 (Y): CB 38.569 38.569 36.603 1.966 RESID 887 (Y): H 8.267 8.267 8.860 -0.593 RESID 888 (G): N 112.379 112.379 106.831 5.548 RESID 888 (G): CA 45.090 45.090 44.639 0.451 RESID 888 (G): H 8.087 8.087 7.863 0.224 RESID 889 (E): N 120.255 120.255 120.774 -0.519 RESID 889 (E): HA 4.256 4.256 4.146 0.110 RESID 889 (E): CA 56.445 56.445 57.139 -0.694 RESID 889 (E): CB 30.393 30.393 29.523 0.870 RESID 889 (E): H 7.994 7.994 8.015 -0.021 RESID 890 (S): N 116.375 116.375 112.313 4.062 RESID 890 (S): HA 4.415 4.415 4.229 0.186 RESID 890 (S): CA 58.204 58.204 58.626 -0.422 RESID 890 (S): CB 63.913 63.913 62.897 1.016 RESID 890 (S): H 8.329 8.329 8.396 -0.067 RESID 891 (D): N 123.017 123.017 120.712 2.305 RESID 891 (D): HA 4.610 4.610 4.761 -0.151 RESID 891 (D): CA 54.371 54.371 53.841 0.530 RESID 891 (D): CB 41.013 41.013 39.974 1.039 RESID 891 (D): H 8.394 8.394 8.523 -0.129 N HA C CA CB H RESID 743 (I): -0.673 0.336 ----- -1.775 0.430 -0.113 RESID 744 (S): 0.684 -0.240 ----- 0.083 -0.737 0.607 RESID 745 (Q): 0.495 -0.203 ----- -0.204 -0.135 -0.094 RESID 746 (E): -0.737 -0.191 ----- 1.125 -0.095 0.270 RESID 747 (Q): -0.047 -0.357 ----- -0.448 0.337 -0.627 RESID 748 (M): 3.892 -0.271 ----- -1.079 -1.484 0.412 RESID 749 (N): -0.506 -0.051 ----- 0.259 -1.285 0.658 RESID 750 (E): 4.416 0.023 ----- 1.232 -0.694 -0.511 RESID 751 (F): -2.863 0.646 ----- -1.041 -1.606 0.176 RESID 752 (R): 0.482 0.275 ----- 1.356 1.304 1.020 RESID 753 (A): -1.458 -0.169 ----- 0.836 -0.006 0.204 RESID 754 (S): 0.530 0.195 ----- 2.743 0.577 0.504 RESID 755 (F): 3.209 -0.303 ----- 3.128 1.296 1.087 RESID 756 (N): 0.585 0.275 ----- 3.309 -1.175 0.941 RESID 757 (H): -1.403 -0.202 ----- 0.863 -0.320 0.477 RESID 758 (F): -3.578 -0.336 ----- 2.568 -1.663 0.099 RESID 759 (D): -0.539 0.073 ----- -2.742 -2.592 -0.417 RESID 760 (R): -1.775 -0.288 ----- -0.441 -0.368 -0.431 RESID 761 (D): 0.909 -0.236 ----- -1.312 -1.641 -0.168 RESID 762 (H): -1.927 -0.042 ----- -0.126 -2.254 -0.239 RESID 763 (S): 1.671 -0.014 ----- 0.645 0.902 0.741 RESID 764 (G): 6.700 ----- ----- -0.202 ----- 2.354 RESID 765 (T): -3.335 -0.385 ----- -2.061 1.459 -0.391 RESID 766 (L): -0.114 0.061 ----- -1.493 -0.576 0.440 RESID 767 (G): -0.112 ----- ----- 0.187 ----- -0.191 RESID 768 (P): ----- -0.247 ----- 1.064 -0.096 ----- RESID 769 (E): -2.606 -0.173 ----- 0.658 -0.477 -0.377 RESID 770 (E): 2.842 0.025 ----- 0.153 1.474 -0.510 RESID 771 (F): -4.401 0.082 ----- -2.057 -0.658 0.173 RESID 772 (K): 1.206 -0.363 ----- 2.370 1.136 0.609 RESID 773 (A): -2.158 -0.140 ----- 1.220 -1.349 -0.284 RESID 774 (C): 1.648 -0.291 ----- -0.233 -0.107 -0.283 RESID 775 (L): 0.554 0.222 ----- 1.666 -0.068 0.745 RESID 776 (I): 2.572 1.665 ----- 0.898 0.817 1.637 RESID 777 (S): 5.213 0.063 ----- 1.354 -0.072 0.448 RESID 778 (L): 3.144 0.144 ----- 1.350 0.829 0.670 RESID 779 (G): -1.056 ----- ----- -0.234 ----- 0.624 RESID 780 (Y): 2.476 -0.283 ----- 4.435 0.140 0.689 RESID 781 (D): 4.971 0.039 ----- -1.709 -1.137 -0.346 RESID 782 (I): 10.176 -0.053 ----- 0.237 -2.624 0.402 RESID 783 (G): 6.413 ----- ----- 0.098 ----- 0.044 RESID 784 (N): 1.087 0.271 ----- -0.846 -1.348 -0.194 RESID 785 (D): -0.727 0.033 ----- 0.108 -2.436 0.398 RESID 786 (P): ----- 0.000 ----- 1.178 -0.071 ----- RESID 787 (Q): 1.265 -0.086 ----- 1.176 -0.645 -0.637 RESID 788 (G): 4.966 ----- ----- 0.375 ----- 0.791 RESID 789 (E): 0.011 -0.129 ----- 0.090 0.009 -0.184 RESID 790 (A): 0.278 0.032 ----- -0.209 -0.671 0.372 RESID 791 (E): 3.536 0.556 ----- -0.293 -0.394 0.351 RESID 792 (F): -1.164 -0.211 ----- 0.598 -0.018 0.072 RESID 793 (A): -2.124 0.470 ----- 0.352 -0.208 0.409 RESID 794 (R): 1.650 -0.110 ----- 0.560 0.221 0.230 RESID 795 (I): 1.037 -0.414 ----- 0.906 -0.091 0.209 RESID 796 (M): -0.124 0.183 ----- -1.504 -1.518 0.337 RESID 797 (S): 1.296 -0.117 ----- 0.899 -0.636 0.018 RESID 798 (I): 4.703 -0.372 ----- 0.842 0.150 -0.401 RESID 799 (V): -2.593 0.177 ----- 1.845 1.638 -0.260 RESID 800 (D): -0.505 0.125 ----- 1.664 -0.251 0.524 RESID 801 (P): ----- -0.064 ----- 0.825 -0.376 ----- RESID 802 (N): -1.285 0.047 ----- 0.012 -1.283 1.126 RESID 803 (R): 1.020 -0.384 ----- -0.173 -0.847 0.192 RESID 804 (L): 8.046 -0.539 ----- 1.761 1.054 2.395 RESID 805 (G): 2.930 ----- ----- -0.867 ----- 2.395 RESID 806 (V): -5.032 0.168 ----- -1.024 2.228 -0.438 RESID 807 (V): -0.602 -0.177 ----- 1.533 1.400 0.220 RESID 808 (T): 0.338 -0.001 ----- 1.369 -0.320 0.095 RESID 809 (F): 4.241 -0.821 ----- 0.137 0.707 1.086 RESID 810 (Q): -0.480 -0.607 ----- 0.782 -0.218 0.686 RESID 811 (A): -0.925 -0.049 ----- 1.087 0.515 0.059 RESID 812 (F): 0.962 -0.389 ----- -0.360 0.951 0.031 RESID 813 (I): -0.476 -0.887 ----- 0.772 -0.185 0.555 RESID 814 (D): 3.090 -0.176 ----- 0.417 -0.579 0.368 RESID 815 (F): 2.127 -0.350 ----- 0.481 -0.034 0.075 RESID 816 (M): -2.060 -0.312 ----- -1.175 -1.938 0.178 RESID 817 (S): 1.626 -0.035 ----- 0.601 -0.092 -0.217 RESID 818 (R): 0.383 -0.062 ----- 0.862 1.002 -0.827 RESID 819 (E): 1.510 0.022 ----- -1.712 1.433 0.418 RESID 820 (T): 1.821 0.493 ----- -0.705 1.174 0.335 RESID 821 (A): 3.697 -0.048 ----- 1.925 -1.873 0.786 RESID 822 (D): -0.831 -0.122 ----- -0.273 -0.752 -0.055 RESID 823 (T): -1.602 -0.370 ----- 1.756 -2.010 -0.223 RESID 824 (D): 2.188 0.132 ----- -1.812 0.526 -0.478 RESID 825 (T): 1.131 -0.056 ----- -1.677 0.910 -0.359 RESID 826 (A): 0.585 0.001 ----- 0.389 0.643 0.268 RESID 827 (D): -0.277 0.099 ----- -0.980 -0.449 0.433 RESID 828 (Q): 2.862 0.024 ----- -0.185 -0.232 0.477 RESID 829 (V): 2.108 -0.355 ----- 0.676 -0.613 0.786 RESID 830 (M): 0.079 -0.314 ----- 3.576 0.508 -0.352 RESID 831 (A): -0.846 0.688 ----- 0.315 0.686 0.163 RESID 832 (S): -1.387 0.165 ----- -0.315 -0.170 0.367 RESID 833 (F): 2.586 -0.444 ----- 0.827 0.663 0.197 RESID 834 (K): -2.192 -0.198 ----- 0.893 0.013 -0.127 RESID 835 (I): -1.603 0.021 ----- -1.008 -0.141 0.154 RESID 836 (L): 2.660 0.108 ----- 0.115 0.381 -0.428 RESID 837 (A): 0.575 -0.046 ----- -0.471 0.195 0.675 RESID 838 (G): 0.344 ----- ----- 0.153 ----- -0.713 RESID 839 (D): -2.124 -0.437 ----- 0.704 -1.839 0.624 RESID 840 (K): -3.322 -0.203 ----- -0.160 0.242 0.162 RESID 841 (N): -0.924 -0.004 ----- -0.434 0.127 -0.210 RESID 842 (Y): -1.931 0.068 ----- -1.241 -0.044 -0.655 RESID 843 (I): -6.263 0.199 ----- 0.607 0.161 -0.684 RESID 844 (T): -0.906 0.108 ----- -0.453 0.367 -0.019 RESID 845 (M): -0.828 -0.228 ----- -0.042 0.760 -0.188 RESID 846 (D): -2.153 -0.107 ----- 0.126 -0.136 -0.321 RESID 847 (E): 1.034 -0.215 ----- 0.610 -0.047 0.278 RESID 848 (L): -0.567 -0.275 ----- 1.138 0.297 0.368 RESID 849 (R): -0.662 -0.333 ----- 1.658 0.871 0.244 RESID 850 (R): -0.250 -0.219 ----- 1.017 -0.802 -0.184 RESID 851 (E): -3.649 -0.020 ----- -0.307 0.341 -0.198 RESID 852 (L): -2.301 -0.193 ----- 0.382 0.888 0.124 RESID 853 (P): ----- -0.038 ----- 0.987 1.312 ----- RESID 854 (P): ----- -0.185 ----- 4.334 -0.665 ----- RESID 855 (D): -4.342 -0.007 ----- -0.669 -1.345 0.515 RESID 856 (Q): 2.673 -0.092 ----- -1.067 1.025 -0.973 RESID 857 (A): 0.941 -0.205 ----- 0.610 -0.234 0.752 RESID 858 (E): -4.706 0.005 ----- 0.070 -0.428 0.300 RESID 859 (Y): -1.516 -0.026 ----- 0.065 0.517 -0.661 RESID 860 (C): -0.915 0.825 ----- -0.013 0.194 0.224 RESID 861 (I): 0.067 -0.324 ----- 0.397 1.038 0.623 RESID 862 (A): -4.118 0.139 ----- -1.291 0.391 -0.831 RESID 863 (R): 1.233 -0.371 ----- 0.508 0.081 -0.132 RESID 864 (M): -1.543 0.162 ----- -0.776 3.206 -0.229 RESID 865 (A): -1.224 -0.710 ----- -0.423 0.341 0.459 RESID 866 (P): ----- 0.019 ----- -0.179 1.496 ----- RESID 867 (Y): -3.470 0.273 ----- 1.462 1.821 -0.006 RESID 868 (T): ----- -0.301 ----- -0.260 -0.881 ----- RESID 869 (G): ----- ----- ----- 2.649 ----- ----- RESID 870 (P): ----- -0.054 ----- 0.648 -0.602 ----- RESID 871 (D): 0.467 0.005 ----- -1.214 -1.611 0.764 RESID 872 (S): -3.159 -0.982 ----- 1.399 -2.359 0.032 RESID 873 (V): -2.217 0.176 ----- -0.307 1.590 -1.693 RESID 874 (P): ----- -0.230 ----- 0.987 1.354 ----- RESID 875 (G): 4.447 ----- ----- -0.081 ----- 0.770 RESID 876 (A): -3.585 -1.527 ----- 2.894 -1.175 0.121 RESID 877 (L): 4.340 -0.338 ----- 0.560 -2.156 0.250 RESID 878 (D): -2.309 0.317 ----- -0.805 -0.672 1.238 RESID 879 (Y): 2.262 0.757 ----- -0.309 -0.041 -0.477 RESID 880 (M): 6.612 -0.055 ----- -0.913 -2.981 0.420 RESID 881 (S): -1.484 -0.107 ----- 1.607 0.850 -0.350 RESID 882 (F): 2.898 0.395 ----- 1.950 1.339 0.080 RESID 883 (S): 2.718 -0.086 ----- -1.150 0.503 -0.713 RESID 884 (T): -3.671 -0.282 ----- 0.545 -0.252 -0.308 RESID 885 (A): 0.769 -0.287 ----- 0.887 -1.180 0.329 RESID 886 (L): -0.319 -0.455 ----- 1.119 -0.954 -0.353 RESID 887 (Y): 1.322 -0.037 ----- 0.300 1.966 -0.593 RESID 888 (G): 5.548 ----- ----- 0.451 ----- 0.224 RESID 889 (E): -0.519 0.110 ----- -0.694 0.870 -0.021 RESID 890 (S): 4.062 0.186 ----- -0.422 1.016 -0.067 RESID 891 (D): 2.305 -0.151 ----- 0.530 1.039 -0.129 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 139 Average Difference: -0.389 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 160 Average Difference: 0.053 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 150 Average Difference: -0.341 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 140 Average Difference: 0.072 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 139 Average Difference: -0.160 +/- 0.602 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.612 -0.087 RESID 742 (S): CA 58.148 58.148 57.644 0.504 RESID 742 (S): CB 63.791 63.791 63.931 -0.140 RESID 743 (I): N 122.172 122.172 123.395 -1.223 RESID 743 (I): HA 4.362 4.362 4.017 0.345 RESID 743 (I): CA 60.421 60.421 62.332 -1.911 RESID 743 (I): CB 39.166 39.166 38.600 0.566 RESID 743 (I): H 8.132 8.132 8.670 -0.538 RESID 744 (S): N 123.144 123.144 122.891 0.253 RESID 744 (S): HA 4.449 4.449 4.686 -0.237 RESID 744 (S): CA 57.463 57.463 57.320 0.143 RESID 744 (S): CB 65.219 65.219 65.660 -0.441 RESID 744 (S): H 8.848 8.848 8.403 0.445 RESID 745 (Q): N 121.619 121.619 121.014 0.605 RESID 745 (Q): HA 3.952 3.952 4.149 -0.197 RESID 745 (Q): CA 58.768 58.768 59.044 -0.276 RESID 745 (Q): CB 28.512 28.512 28.627 -0.115 RESID 745 (Q): H 9.042 9.042 9.009 0.033 RESID 746 (E): N 118.648 118.648 119.191 -0.543 RESID 746 (E): HA 4.004 4.004 4.169 -0.165 RESID 746 (E): CA 60.223 60.223 58.759 1.464 RESID 746 (E): CB 28.854 28.854 29.413 -0.559 RESID 746 (E): H 8.721 8.721 7.880 0.841 RESID 747 (Q): N 120.463 120.463 120.587 -0.124 RESID 747 (Q): HA 3.766 3.766 4.313 -0.547 RESID 747 (Q): CA 58.306 58.306 58.632 -0.326 RESID 747 (Q): CB 28.948 28.948 28.659 0.289 RESID 747 (Q): H 7.838 7.838 8.399 -0.561 RESID 748 (M): N 119.252 119.252 115.270 3.982 RESID 748 (M): HA 4.200 4.200 4.470 -0.270 RESID 748 (M): CA 58.096 58.096 59.015 -0.919 RESID 748 (M): CB 30.900 30.900 32.307 -1.407 RESID 748 (M): H 8.473 8.473 8.101 0.372 RESID 749 (N): N 117.740 117.740 118.855 -1.115 RESID 749 (N): HA 4.474 4.474 4.498 -0.024 RESID 749 (N): CA 55.795 55.795 55.907 -0.112 RESID 749 (N): CB 37.413 37.413 38.784 -1.371 RESID 749 (N): H 8.334 8.334 7.841 0.493 RESID 750 (E): N 122.848 122.848 118.750 4.098 RESID 750 (E): HA 4.204 4.204 4.151 0.053 RESID 750 (E): CA 59.341 59.341 58.316 1.025 RESID 750 (E): CB 29.184 29.184 29.766 -0.582 RESID 750 (E): H 7.838 7.838 8.315 -0.477 RESID 751 (F): N 120.177 120.177 123.019 -2.842 RESID 751 (F): HA 5.021 5.021 4.350 0.671 RESID 751 (F): CA 58.353 58.353 59.319 -0.966 RESID 751 (F): CB 37.797 37.797 39.304 -1.507 RESID 751 (F): H 8.785 8.785 8.728 0.057 RESID 752 (R): N 120.528 120.528 120.618 -0.090 RESID 752 (R): HA 4.160 4.160 3.821 0.339 RESID 752 (R): CA 59.704 59.704 58.281 1.423 RESID 752 (R): CB 29.968 29.968 28.453 1.515 RESID 752 (R): H 9.016 9.016 7.942 1.074 RESID 753 (A): N 121.112 121.112 122.463 -1.351 RESID 753 (A): HA 4.245 4.245 4.389 -0.144 RESID 753 (A): CA 55.331 55.331 54.674 0.657 RESID 753 (A): CB 17.823 17.823 17.740 0.083 RESID 753 (A): H 8.100 8.100 7.850 0.250 RESID 754 (S): N 115.589 115.589 115.409 0.180 RESID 754 (S): HA 4.452 4.452 4.192 0.260 RESID 754 (S): CA 62.675 62.675 60.329 2.346 RESID 754 (S): CB 63.359 63.359 62.733 0.625 RESID 754 (S): H 8.391 8.391 7.907 0.484 RESID 755 (F): N 121.886 121.886 118.862 3.024 RESID 755 (F): HA 3.642 3.642 3.987 -0.345 RESID 755 (F): CA 61.964 61.964 58.908 3.056 RESID 755 (F): CB 39.822 39.822 38.459 1.363 RESID 755 (F): H 8.675 8.675 7.908 0.767 RESID 756 (N): N 113.618 113.618 113.823 -0.205 RESID 756 (N): HA 4.427 4.427 4.087 0.340 RESID 756 (N): CA 55.611 55.611 52.605 3.006 RESID 756 (N): CB 37.838 37.838 39.240 -1.402 RESID 756 (N): H 8.593 8.593 7.614 0.979 RESID 757 (H): N 119.679 119.679 121.514 -1.835 RESID 757 (H): HA 4.079 4.079 4.272 -0.193 RESID 757 (H): CA 59.344 59.344 59.530 -0.186 RESID 757 (H): CB 29.889 29.889 29.964 -0.075 RESID 757 (H): H 8.139 8.139 7.501 0.638 RESID 758 (F): N 113.051 113.051 116.269 -3.218 RESID 758 (F): HA 4.061 4.061 4.590 -0.529 RESID 758 (F): CA 60.697 60.697 58.454 2.243 RESID 758 (F): CB 38.735 38.735 40.504 -1.769 RESID 758 (F): H 7.585 7.585 7.569 0.016 RESID 759 (D): N 120.916 120.916 121.558 -0.642 RESID 759 (D): HA 4.509 4.509 4.465 0.044 RESID 759 (D): CA 52.171 52.171 54.906 -2.735 RESID 759 (D): CB 38.009 38.009 40.565 -2.556 RESID 759 (D): H 7.423 7.423 7.940 -0.517 RESID 760 (R): N 124.819 124.819 125.627 -0.808 RESID 760 (R): HA 3.768 3.768 4.092 -0.324 RESID 760 (R): CA 58.275 58.275 58.733 -0.458 RESID 760 (R): CB 30.249 30.249 30.638 -0.389 RESID 760 (R): H 7.781 7.781 8.327 -0.546 RESID 761 (D): N 113.673 113.673 113.771 -0.098 RESID 761 (D): HA 4.483 4.483 4.720 -0.237 RESID 761 (D): CA 51.977 51.977 53.482 -1.505 RESID 761 (D): CB 39.522 39.522 40.658 -1.137 RESID 761 (D): H 7.821 7.821 8.140 -0.319 RESID 762 (H): N 114.966 114.966 116.548 -1.582 RESID 762 (H): HA 4.161 4.161 4.213 -0.052 RESID 762 (H): CA 56.618 56.618 57.034 -0.416 RESID 762 (H): CB 26.380 26.380 28.881 -2.501 RESID 762 (H): H 7.744 7.744 7.933 -0.189 RESID 763 (S): N 115.077 115.077 113.881 1.196 RESID 763 (S): HA 4.336 4.336 4.354 -0.018 RESID 763 (S): CA 59.860 59.860 59.867 -0.007 RESID 763 (S): CB 65.192 65.192 64.032 1.160 RESID 763 (S): H 8.726 8.726 8.643 0.083 RESID 764 (G): N 116.915 116.915 110.275 6.640 RESID 764 (G): CA 45.449 45.449 45.594 -0.145 RESID 764 (G): H 11.017 11.017 8.780 2.237 RESID 765 (T): N 107.334 107.334 110.738 -3.404 RESID 765 (T): HA 4.829 4.829 5.188 -0.359 RESID 765 (T): CA 58.759 58.759 60.825 -2.066 RESID 765 (T): CB 73.383 73.383 71.980 1.403 RESID 765 (T): H 7.693 7.693 8.150 -0.457 RESID 766 (L): N 124.664 124.664 124.570 0.094 RESID 766 (L): HA 4.900 4.900 4.652 0.248 RESID 766 (L): CA 52.339 52.339 53.694 -1.355 RESID 766 (L): CB 42.339 42.339 42.856 -0.517 RESID 766 (L): H 9.209 9.209 8.698 0.511 RESID 767 (G): N 112.024 112.024 112.066 -0.042 RESID 767 (G): CA 44.123 44.123 43.834 0.289 RESID 767 (G): H 8.910 8.910 8.905 0.005 RESID 768 (P): HA 4.318 4.318 4.527 -0.209 RESID 768 (P): CA 67.127 67.127 66.267 0.860 RESID 768 (P): CB 32.029 32.029 32.115 -0.086 RESID 769 (E): N 115.246 115.246 118.470 -3.224 RESID 769 (E): HA 3.971 3.971 4.091 -0.120 RESID 769 (E): CA 59.621 59.621 58.794 0.827 RESID 769 (E): CB 28.628 28.628 29.528 -0.900 RESID 769 (E): H 8.622 8.622 9.031 -0.409 RESID 770 (E): N 121.127 121.127 118.225 2.902 RESID 770 (E): HA 4.272 4.272 4.257 0.015 RESID 770 (E): CA 58.497 58.497 58.901 -0.404 RESID 770 (E): CB 31.372 31.372 30.054 1.318 RESID 770 (E): H 7.493 7.493 7.896 -0.403 RESID 771 (F): N 117.688 117.688 122.103 -4.415 RESID 771 (F): HA 4.355 4.355 4.275 0.080 RESID 771 (F): CA 58.625 58.625 60.712 -2.087 RESID 771 (F): CB 38.810 38.810 39.453 -0.643 RESID 771 (F): H 9.110 9.110 8.939 0.171 RESID 772 (K): N 119.789 119.789 118.205 1.584 RESID 772 (K): HA 3.313 3.313 3.619 -0.306 RESID 772 (K): CA 60.672 60.672 58.365 2.307 RESID 772 (K): CB 31.979 31.979 30.819 1.160 RESID 772 (K): H 8.594 8.594 8.142 0.452 RESID 773 (A): N 118.461 118.461 120.265 -1.804 RESID 773 (A): HA 3.881 3.881 4.053 -0.172 RESID 773 (A): CA 55.013 55.013 53.784 1.229 RESID 773 (A): CB 17.629 17.629 18.997 -1.368 RESID 773 (A): H 7.231 7.231 7.484 -0.253 RESID 774 (C): N 120.913 120.913 119.362 1.551 RESID 774 (C): HA 2.435 2.435 2.735 -0.300 RESID 774 (C): CA 61.174 61.174 61.337 -0.163 RESID 774 (C): CB 26.215 26.215 26.329 -0.114 RESID 774 (C): H 7.498 7.498 7.627 -0.129 RESID 775 (L): N 119.201 119.201 118.523 0.678 RESID 775 (L): HA 3.766 3.766 3.492 0.274 RESID 775 (L): CA 57.932 57.932 56.228 1.704 RESID 775 (L): CB 40.950 40.950 40.929 0.021 RESID 775 (L): H 8.372 8.372 7.633 0.739 RESID 776 (I): N 121.051 121.051 118.469 2.582 RESID 776 (I): HA 4.090 4.090 2.542 1.548 RESID 776 (I): CA 65.244 65.244 64.242 1.002 RESID 776 (I): CB 37.991 37.991 37.227 0.764 RESID 776 (I): H 8.358 8.358 6.619 1.739 RESID 777 (S): N 119.109 119.109 112.949 6.160 RESID 777 (S): HA 4.291 4.291 4.182 0.109 RESID 777 (S): CA 61.725 61.725 59.459 2.266 RESID 777 (S): CB 62.995 62.995 63.306 -0.311 RESID 777 (S): H 7.822 7.822 7.314 0.508 RESID 778 (L): N 121.208 121.208 117.835 3.373 RESID 778 (L): HA 4.506 4.506 4.394 0.112 RESID 778 (L): CA 54.999 54.999 53.459 1.540 RESID 778 (L): CB 42.670 42.670 42.091 0.579 RESID 778 (L): H 7.671 7.671 7.020 0.651 RESID 779 (G): N 106.232 106.232 107.451 -1.219 RESID 779 (G): CA 45.287 45.287 45.227 0.060 RESID 779 (G): H 7.897 7.897 7.239 0.658 RESID 780 (Y): N 120.772 120.772 117.797 2.975 RESID 780 (Y): HA 4.142 4.142 4.571 -0.429 RESID 780 (Y): CA 59.231 59.231 54.868 4.363 RESID 780 (Y): CB 38.341 38.341 38.503 -0.162 RESID 780 (Y): H 8.072 8.072 7.391 0.681 RESID 781 (D): N 124.304 124.304 117.920 6.384 RESID 781 (D): HA 4.665 4.665 4.608 0.057 RESID 781 (D): CA 53.148 53.148 54.482 -1.334 RESID 781 (D): CB 39.804 39.804 40.765 -0.961 RESID 781 (D): H 8.862 8.862 9.141 -0.279 RESID 782 (I): N 122.271 122.271 112.911 9.360 RESID 782 (I): HA 4.341 4.341 4.480 -0.139 RESID 782 (I): CA 58.992 58.992 59.086 -0.094 RESID 782 (I): CB 37.907 37.907 40.368 -2.461 RESID 782 (I): H 7.344 7.344 6.941 0.403 RESID 783 (G): N 112.322 112.322 105.754 6.568 RESID 783 (G): CA 44.523 44.523 44.743 -0.220 RESID 783 (G): H 8.122 8.122 8.144 -0.022 RESID 784 (N): N 118.727 118.727 118.150 0.577 RESID 784 (N): HA 4.882 4.882 4.681 0.201 RESID 784 (N): CA 52.098 52.098 53.302 -1.204 RESID 784 (N): CB 37.424 37.424 38.362 -0.938 RESID 784 (N): H 8.452 8.452 8.510 -0.058 RESID 785 (D): N 119.826 119.826 121.939 -2.113 RESID 785 (D): HA 4.778 4.778 4.737 0.041 RESID 785 (D): CA 52.164 52.164 52.069 0.095 RESID 785 (D): CB 39.657 39.657 42.047 -2.390 RESID 785 (D): H 8.145 8.145 7.805 0.340 RESID 786 (P): HA 4.271 4.271 4.257 0.014 RESID 786 (P): CA 66.265 66.265 64.990 1.275 RESID 786 (P): CB 32.011 32.011 32.138 -0.127 RESID 787 (Q): N 118.097 118.097 117.659 0.438 RESID 787 (Q): HA 4.141 4.141 4.304 -0.163 RESID 787 (Q): CA 59.115 59.115 58.070 1.045 RESID 787 (Q): CB 27.732 27.732 28.805 -1.073 RESID 787 (Q): H 8.409 8.409 9.016 -0.607 RESID 788 (G): N 113.421 113.421 108.599 4.822 RESID 788 (G): CA 47.317 47.317 46.928 0.389 RESID 788 (G): H 8.644 8.644 7.846 0.798 RESID 789 (E): N 121.223 121.223 121.260 -0.037 RESID 789 (E): HA 4.148 4.148 4.273 -0.125 RESID 789 (E): CA 59.344 59.344 59.336 0.008 RESID 789 (E): CB 29.435 29.435 29.363 0.072 RESID 789 (E): H 8.514 8.514 8.413 0.101 RESID 790 (A): N 122.879 122.879 122.497 0.382 RESID 790 (A): HA 4.247 4.247 4.204 0.043 RESID 790 (A): CA 54.907 54.907 55.132 -0.225 RESID 790 (A): CB 17.780 17.780 18.439 -0.659 RESID 790 (A): H 8.024 8.024 7.668 0.356 RESID 791 (E): N 122.622 122.622 119.081 3.541 RESID 791 (E): HA 4.687 4.687 4.108 0.579 RESID 791 (E): CA 58.134 58.134 58.635 -0.501 RESID 791 (E): CB 29.061 29.061 29.492 -0.431 RESID 791 (E): H 8.280 8.280 7.889 0.391 RESID 792 (F): N 119.949 119.949 121.172 -1.223 RESID 792 (F): HA 4.038 4.038 4.268 -0.230 RESID 792 (F): CA 61.812 61.812 60.964 0.848 RESID 792 (F): CB 38.598 38.598 38.567 0.031 RESID 792 (F): H 8.722 8.722 8.796 -0.074 RESID 793 (A): N 119.652 119.652 121.726 -2.074 RESID 793 (A): HA 3.854 3.854 3.324 0.530 RESID 793 (A): CA 54.902 54.902 54.449 0.453 RESID 793 (A): CB 17.628 17.628 17.838 -0.210 RESID 793 (A): H 8.163 8.163 7.757 0.406 RESID 794 (R): N 121.092 121.092 119.432 1.660 RESID 794 (R): HA 3.910 3.910 3.984 -0.074 RESID 794 (R): CA 59.471 59.471 59.213 0.258 RESID 794 (R): CB 30.092 30.092 30.195 -0.103 RESID 794 (R): H 8.034 8.034 7.631 0.403 RESID 795 (I): N 121.394 121.394 120.683 0.711 RESID 795 (I): HA 3.388 3.388 3.739 -0.351 RESID 795 (I): CA 65.848 65.848 65.140 0.708 RESID 795 (I): CB 38.209 38.209 38.236 -0.027 RESID 795 (I): H 8.049 8.049 7.843 0.206 RESID 796 (M): N 119.012 119.012 118.446 0.566 RESID 796 (M): HA 4.155 4.155 3.950 0.205 RESID 796 (M): CA 56.470 56.470 57.978 -1.508 RESID 796 (M): CB 29.892 29.892 31.574 -1.682 RESID 796 (M): H 8.589 8.589 8.299 0.290 RESID 797 (S): N 114.132 114.132 112.440 1.692 RESID 797 (S): HA 4.097 4.097 4.258 -0.161 RESID 797 (S): CA 61.231 61.231 60.521 0.710 RESID 797 (S): CB 62.895 62.895 63.892 -0.997 RESID 797 (S): H 7.732 7.732 7.559 0.173 RESID 798 (I): N 120.873 120.873 116.075 4.798 RESID 798 (I): HA 3.818 3.818 4.097 -0.279 RESID 798 (I): CA 63.875 63.875 63.255 0.620 RESID 798 (I): CB 38.863 38.863 38.387 0.476 RESID 798 (I): H 7.352 7.352 7.575 -0.223 RESID 799 (V): N 110.552 110.552 112.720 -2.168 RESID 799 (V): HA 4.243 4.243 4.072 0.171 RESID 799 (V): CA 62.616 62.616 60.532 2.084 RESID 799 (V): CB 32.416 32.416 30.726 1.690 RESID 799 (V): H 7.648 7.648 7.949 -0.301 RESID 800 (D): N 119.435 119.435 120.669 -1.234 RESID 800 (D): HA 5.225 5.225 5.143 0.082 RESID 800 (D): CA 51.715 51.715 50.097 1.618 RESID 800 (D): CB 41.086 41.086 41.696 -0.610 RESID 800 (D): H 8.074 8.074 7.268 0.806 RESID 801 (P): HA 4.331 4.331 4.411 -0.080 RESID 801 (P): CA 64.819 64.819 64.025 0.794 RESID 801 (P): CB 31.689 31.689 32.037 -0.348 RESID 802 (N): N 115.164 115.164 115.378 -0.214 RESID 802 (N): HA 4.760 4.760 4.742 0.018 RESID 802 (N): CA 52.998 52.998 52.661 0.337 RESID 802 (N): CB 37.952 37.952 39.979 -2.027 RESID 802 (N): H 8.949 8.949 7.627 1.322 RESID 803 (R): N 117.446 117.446 116.275 1.171 RESID 803 (R): HA 3.830 3.830 4.229 -0.399 RESID 803 (R): CA 56.888 56.888 56.926 -0.038 RESID 803 (R): CB 26.354 26.354 27.178 -0.824 RESID 803 (R): H 7.958 7.958 7.853 0.105 RESID 804 (L): N 123.307 123.307 116.678 6.629 RESID 804 (L): HA 4.156 4.156 4.707 -0.551 RESID 804 (L): CA 56.373 56.373 54.354 2.019 RESID 804 (L): CB 42.930 42.930 41.692 1.238 RESID 804 (L): H 10.591 10.591 8.194 2.397 RESID 805 (G): N 110.516 110.516 107.523 2.993 RESID 805 (G): CA 44.944 44.944 45.712 -0.768 RESID 805 (G): H 11.001 11.001 8.599 2.402 RESID 806 (V): N 109.840 109.840 114.459 -4.619 RESID 806 (V): HA 4.571 4.571 4.312 0.259 RESID 806 (V): CA 58.566 58.566 59.386 -0.820 RESID 806 (V): CB 36.853 36.853 35.210 1.643 RESID 806 (V): H 6.831 6.831 7.021 -0.190 RESID 807 (V): N 122.184 122.184 122.807 -0.623 RESID 807 (V): HA 4.167 4.167 4.445 -0.278 RESID 807 (V): CA 61.644 61.644 61.138 0.506 RESID 807 (V): CB 32.383 32.383 31.750 0.632 RESID 807 (V): H 9.007 9.007 8.838 0.169 RESID 808 (T): N 117.391 117.391 116.635 0.756 RESID 808 (T): HA 4.593 4.593 4.639 -0.046 RESID 808 (T): CA 60.615 60.615 58.630 1.985 RESID 808 (T): CB 70.695 70.695 71.261 -0.566 RESID 808 (T): H 7.925 7.925 7.436 0.489 RESID 809 (F): N 122.236 122.236 118.725 3.511 RESID 809 (F): HA 3.640 3.640 4.457 -0.817 RESID 809 (F): CA 61.749 61.749 61.424 0.325 RESID 809 (F): CB 38.177 38.177 37.525 0.652 RESID 809 (F): H 9.349 9.349 8.117 1.232 RESID 810 (Q): N 116.788 116.788 117.337 -0.549 RESID 810 (Q): HA 3.598 3.598 4.201 -0.603 RESID 810 (Q): CA 58.582 58.582 57.831 0.750 RESID 810 (Q): CB 28.199 28.199 28.505 -0.306 RESID 810 (Q): H 8.572 8.572 7.924 0.648 RESID 811 (A): N 121.208 121.208 121.946 -0.738 RESID 811 (A): HA 4.119 4.119 4.195 -0.076 RESID 811 (A): CA 54.911 54.911 53.785 1.126 RESID 811 (A): CB 19.265 19.265 18.896 0.369 RESID 811 (A): H 7.667 7.667 7.674 -0.007 RESID 812 (F): N 119.805 119.805 118.929 0.876 RESID 812 (F): HA 3.980 3.980 4.366 -0.386 RESID 812 (F): CA 61.740 61.740 62.100 -0.360 RESID 812 (F): CB 39.670 39.670 38.680 0.990 RESID 812 (F): H 8.400 8.400 8.365 0.035 RESID 813 (I): N 118.098 118.098 118.562 -0.464 RESID 813 (I): HA 3.146 3.146 4.020 -0.874 RESID 813 (I): CA 63.299 63.299 62.708 0.591 RESID 813 (I): CB 36.202 36.202 36.377 -0.175 RESID 813 (I): H 8.364 8.364 7.833 0.531 RESID 814 (D): N 123.528 123.528 120.519 3.009 RESID 814 (D): HA 4.196 4.196 4.370 -0.174 RESID 814 (D): CA 57.680 57.680 57.415 0.265 RESID 814 (D): CB 40.236 40.236 40.654 -0.418 RESID 814 (D): H 8.221 8.221 7.849 0.372 RESID 815 (F): N 120.584 120.584 119.435 1.149 RESID 815 (F): HA 4.129 4.129 4.359 -0.230 RESID 815 (F): CA 61.084 61.084 60.872 0.212 RESID 815 (F): CB 39.698 39.698 39.422 0.276 RESID 815 (F): H 7.887 7.887 7.824 0.063 RESID 816 (M): N 116.960 116.960 118.774 -1.814 RESID 816 (M): HA 3.782 3.782 4.084 -0.302 RESID 816 (M): CA 55.662 55.662 56.776 -1.114 RESID 816 (M): CB 30.033 30.033 31.946 -1.913 RESID 816 (M): H 8.372 8.372 8.172 0.200 RESID 817 (S): N 114.277 114.277 112.345 1.932 RESID 817 (S): HA 4.194 4.194 4.246 -0.052 RESID 817 (S): CA 60.521 60.521 59.901 0.620 RESID 817 (S): CB 63.185 63.185 63.310 -0.125 RESID 817 (S): H 8.074 8.074 8.279 -0.205 RESID 818 (R): N 121.493 121.493 121.154 0.339 RESID 818 (R): HA 4.124 4.124 4.152 -0.028 RESID 818 (R): CA 57.684 57.684 56.732 0.952 RESID 818 (R): CB 30.315 30.315 29.111 1.204 RESID 818 (R): H 7.288 7.288 8.062 -0.774 RESID 819 (E): N 119.737 119.737 118.293 1.444 RESID 819 (E): HA 4.101 4.101 4.062 0.039 RESID 819 (E): CA 57.066 57.066 58.836 -1.770 RESID 819 (E): CB 30.491 30.491 29.068 1.423 RESID 819 (E): H 8.045 8.045 7.623 0.422 RESID 820 (T): N 112.128 112.128 110.650 1.478 RESID 820 (T): HA 4.280 4.280 3.977 0.303 RESID 820 (T): CA 62.055 62.055 62.767 -0.712 RESID 820 (T): CB 69.828 69.828 68.567 1.261 RESID 820 (T): H 7.760 7.760 7.424 0.336 RESID 821 (A): N 126.098 126.098 124.987 1.111 RESID 821 (A): HA 4.284 4.284 4.498 -0.214 RESID 821 (A): CA 52.726 52.726 51.111 1.615 RESID 821 (A): CB 19.304 19.304 21.260 -1.956 RESID 821 (A): H 7.957 7.957 7.341 0.616 RESID 822 (D): N 119.904 119.904 122.211 -2.307 RESID 822 (D): HA 4.613 4.613 4.581 0.032 RESID 822 (D): CA 54.335 54.335 55.222 -0.887 RESID 822 (D): CB 41.032 41.032 41.306 -0.274 RESID 822 (D): H 8.352 8.352 8.401 -0.049 RESID 823 (T): N 114.142 114.142 116.982 -2.840 RESID 823 (T): HA 4.278 4.278 4.541 -0.263 RESID 823 (T): CA 62.117 62.117 60.585 1.532 RESID 823 (T): CB 69.584 69.584 71.700 -2.116 RESID 823 (T): H 8.079 8.079 7.561 0.518 RESID 824 (D): N 123.261 123.261 122.964 0.297 RESID 824 (D): HA 4.657 4.657 4.427 0.230 RESID 824 (D): CA 54.786 54.786 57.375 -2.589 RESID 824 (D): CB 41.085 41.085 40.855 0.230 RESID 824 (D): H 8.431 8.431 8.905 -0.474 RESID 825 (T): N 114.932 114.932 111.439 3.493 RESID 825 (T): HA 4.161 4.161 4.260 -0.099 RESID 825 (T): CA 63.109 63.109 64.716 -1.607 RESID 825 (T): CB 69.455 69.455 68.760 0.695 RESID 825 (T): H 8.155 8.155 8.509 -0.354 RESID 826 (A): N 124.961 124.961 124.383 0.578 RESID 826 (A): HA 4.160 4.160 4.143 0.017 RESID 826 (A): CA 54.392 54.392 54.094 0.298 RESID 826 (A): CB 18.610 18.610 18.059 0.551 RESID 826 (A): H 8.379 8.379 8.219 0.160 RESID 827 (D): N 117.765 117.765 117.470 0.295 RESID 827 (D): HA 4.425 4.425 4.352 0.073 RESID 827 (D): CA 56.051 56.051 57.053 -1.002 RESID 827 (D): CB 40.559 40.559 40.971 -0.412 RESID 827 (D): H 8.250 8.250 7.938 0.312 RESID 828 (Q): N 120.523 120.523 117.635 2.888 RESID 828 (Q): HA 4.091 4.091 4.115 -0.024 RESID 828 (Q): CA 57.814 57.814 57.985 -0.171 RESID 828 (Q): CB 28.549 28.549 28.816 -0.267 RESID 828 (Q): H 8.076 8.076 7.587 0.489 RESID 829 (V): N 120.970 120.970 120.937 0.033 RESID 829 (V): HA 3.525 3.525 3.831 -0.306 RESID 829 (V): CA 65.194 65.194 64.624 0.570 RESID 829 (V): CB 31.541 31.541 31.656 -0.115 RESID 829 (V): H 8.051 8.051 7.321 0.730 RESID 830 (M): N 119.572 119.572 117.342 2.230 RESID 830 (M): HA 4.006 4.006 4.161 -0.155 RESID 830 (M): CA 57.977 57.977 55.200 2.777 RESID 830 (M): CB 31.995 31.995 29.921 2.074 RESID 830 (M): H 8.110 8.110 7.838 0.272 RESID 831 (A): N 121.059 121.059 122.077 -1.018 RESID 831 (A): HA 4.045 4.045 3.375 0.670 RESID 831 (A): CA 54.501 54.501 53.950 0.551 RESID 831 (A): CB 18.067 18.067 17.876 0.191 RESID 831 (A): H 7.836 7.836 7.329 0.507 RESID 832 (S): N 114.256 114.256 115.854 -1.598 RESID 832 (S): HA 4.141 4.141 3.977 0.164 RESID 832 (S): CA 60.845 60.845 61.267 -0.423 RESID 832 (S): CB 62.613 62.613 62.742 -0.129 RESID 832 (S): H 7.714 7.714 7.603 0.111 RESID 833 (F): N 121.847 121.847 118.684 3.163 RESID 833 (F): HA 3.823 3.823 4.251 -0.428 RESID 833 (F): CA 58.627 58.627 57.388 1.239 RESID 833 (F): CB 38.127 38.127 37.296 0.831 RESID 833 (F): H 7.740 7.740 7.276 0.464 RESID 834 (K): N 118.759 118.759 120.699 -1.940 RESID 834 (K): HA 3.589 3.589 3.660 -0.071 RESID 834 (K): CA 59.384 59.384 58.376 1.008 RESID 834 (K): CB 32.143 32.143 31.971 0.172 RESID 834 (K): H 7.843 7.843 8.054 -0.211 RESID 835 (I): N 118.537 118.537 119.475 -0.938 RESID 835 (I): HA 3.736 3.736 3.753 -0.017 RESID 835 (I): CA 63.714 63.714 64.398 -0.684 RESID 835 (I): CB 37.825 37.825 37.737 0.088 RESID 835 (I): H 7.315 7.315 7.114 0.201 RESID 836 (L): N 121.201 121.201 118.743 2.458 RESID 836 (L): HA 3.955 3.955 3.833 0.122 RESID 836 (L): CA 57.074 57.074 57.064 0.010 RESID 836 (L): CB 42.415 42.415 41.996 0.419 RESID 836 (L): H 7.625 7.625 7.979 -0.354 RESID 837 (A): N 119.184 119.184 118.502 0.682 RESID 837 (A): HA 3.895 3.895 3.897 -0.002 RESID 837 (A): CA 53.301 53.301 53.858 -0.557 RESID 837 (A): CB 19.338 19.338 19.064 0.274 RESID 837 (A): H 8.099 8.099 7.434 0.665 RESID 838 (G): N 107.030 107.030 106.358 0.672 RESID 838 (G): CA 46.918 46.918 46.989 -0.071 RESID 838 (G): H 7.676 7.676 8.521 -0.845 RESID 839 (D): N 122.291 122.291 124.706 -2.415 RESID 839 (D): HA 4.477 4.477 4.691 -0.214 RESID 839 (D): CA 54.511 54.511 53.978 0.533 RESID 839 (D): CB 40.181 40.181 41.846 -1.665 RESID 839 (D): H 8.704 8.704 8.138 0.566 RESID 840 (K): N 117.582 117.582 121.042 -3.460 RESID 840 (K): HA 4.301 4.301 4.365 -0.064 RESID 840 (K): CA 55.780 55.780 56.045 -0.266 RESID 840 (K): CB 33.710 33.710 33.061 0.649 RESID 840 (K): H 7.583 7.583 7.458 0.125 RESID 841 (N): N 116.678 116.678 116.393 0.285 RESID 841 (N): HA 4.611 4.611 4.584 0.027 RESID 841 (N): CA 53.466 53.466 53.959 -0.493 RESID 841 (N): CB 39.155 39.155 39.130 0.025 RESID 841 (N): H 8.693 8.693 8.998 -0.305 RESID 842 (Y): N 112.236 112.236 114.072 -1.836 RESID 842 (Y): HA 4.986 4.986 4.785 0.201 RESID 842 (Y): CA 54.918 54.918 56.104 -1.186 RESID 842 (Y): CB 40.595 40.595 40.515 0.080 RESID 842 (Y): H 6.637 6.637 7.300 -0.663 RESID 843 (I): N 115.475 115.475 122.039 -6.564 RESID 843 (I): HA 4.792 4.792 4.432 0.360 RESID 843 (I): CA 58.957 58.957 58.292 0.665 RESID 843 (I): CB 43.009 43.009 42.760 0.249 RESID 843 (I): H 8.630 8.630 9.249 -0.619 RESID 844 (T): N 117.169 117.169 118.606 -1.437 RESID 844 (T): HA 5.370 5.370 5.206 0.164 RESID 844 (T): CA 60.177 60.177 60.712 -0.535 RESID 844 (T): CB 71.088 71.088 70.575 0.513 RESID 844 (T): H 9.330 9.330 9.348 -0.018 RESID 845 (M): N 119.860 119.860 120.737 -0.877 RESID 845 (M): HA 3.824 3.824 4.044 -0.220 RESID 845 (M): CA 60.321 60.321 60.366 -0.045 RESID 845 (M): CB 33.030 33.030 32.297 0.733 RESID 845 (M): H 8.556 8.556 8.731 -0.175 RESID 846 (D): N 116.363 116.363 117.547 -1.184 RESID 846 (D): HA 4.280 4.280 4.483 -0.203 RESID 846 (D): CA 57.404 57.404 56.170 1.234 RESID 846 (D): CB 40.584 40.584 40.577 0.007 RESID 846 (D): H 8.377 8.377 8.644 -0.267 RESID 847 (E): N 120.577 120.577 118.512 2.065 RESID 847 (E): HA 3.854 3.854 4.154 -0.300 RESID 847 (E): CA 59.657 59.657 58.969 0.688 RESID 847 (E): CB 29.660 29.660 30.116 -0.456 RESID 847 (E): H 7.855 7.855 7.528 0.327 RESID 848 (L): N 118.714 118.714 119.287 -0.573 RESID 848 (L): HA 3.822 3.822 4.079 -0.257 RESID 848 (L): CA 58.725 58.725 57.753 0.972 RESID 848 (L): CB 42.457 42.457 42.067 0.390 RESID 848 (L): H 7.849 7.849 7.552 0.297 RESID 849 (R): N 113.972 113.972 115.212 -1.240 RESID 849 (R): HA 3.924 3.924 4.505 -0.581 RESID 849 (R): CA 58.595 58.595 56.870 1.725 RESID 849 (R): CB 30.100 30.100 29.338 0.762 RESID 849 (R): H 8.053 8.053 7.762 0.291 RESID 850 (R): N 118.178 118.178 118.613 -0.435 RESID 850 (R): HA 4.193 4.193 4.394 -0.201 RESID 850 (R): CA 58.245 58.245 57.742 0.503 RESID 850 (R): CB 31.120 31.120 31.019 0.101 RESID 850 (R): H 7.743 7.743 7.483 0.260 RESID 851 (E): N 115.518 115.518 119.104 -3.586 RESID 851 (E): HA 4.350 4.350 4.303 0.047 RESID 851 (E): CA 56.886 56.886 57.856 -0.970 RESID 851 (E): CB 31.590 31.590 30.915 0.675 RESID 851 (E): H 7.596 7.596 7.794 -0.198 RESID 852 (L): N 119.148 119.148 120.489 -1.341 RESID 852 (L): HA 4.894 4.894 5.398 -0.504 RESID 852 (L): CA 52.174 52.174 51.512 0.662 RESID 852 (L): CB 42.469 42.469 41.655 0.814 RESID 852 (L): H 7.890 7.890 7.940 -0.050 RESID 853 (P): HA 4.347 4.347 4.424 -0.077 RESID 853 (P): CA 65.119 65.119 63.953 1.166 RESID 853 (P): CB 31.631 31.631 30.473 1.158 RESID 854 (P): HA 4.270 4.270 4.492 -0.222 RESID 854 (P): CA 66.336 66.336 61.796 4.540 RESID 854 (P): CB 32.256 32.256 33.194 -0.938 RESID 855 (D): N 114.865 114.865 119.016 -4.151 RESID 855 (D): HA 4.349 4.349 4.417 -0.068 RESID 855 (D): CA 56.913 56.913 57.614 -0.701 RESID 855 (D): CB 39.244 39.244 40.963 -1.719 RESID 855 (D): H 8.801 8.801 8.247 0.554 RESID 856 (Q): N 121.465 121.465 118.396 3.069 RESID 856 (Q): HA 4.199 4.199 4.286 -0.087 RESID 856 (Q): CA 58.317 58.317 59.354 -1.037 RESID 856 (Q): CB 29.247 29.247 28.259 0.988 RESID 856 (Q): H 7.472 7.472 8.486 -1.014 RESID 857 (A): N 122.805 122.805 122.423 0.382 RESID 857 (A): HA 3.799 3.799 3.895 -0.096 RESID 857 (A): CA 56.303 56.303 56.175 0.128 RESID 857 (A): CB 17.944 17.944 18.297 -0.352 RESID 857 (A): H 8.882 8.882 8.210 0.672 RESID 858 (E): N 114.094 114.094 119.097 -5.003 RESID 858 (E): HA 4.024 4.024 4.003 0.021 RESID 858 (E): CA 58.682 58.682 58.804 -0.122 RESID 858 (E): CB 28.639 28.639 28.963 -0.324 RESID 858 (E): H 8.155 8.155 7.888 0.267 RESID 859 (Y): N 120.665 120.665 122.136 -1.471 RESID 859 (Y): HA 4.084 4.084 4.148 -0.064 RESID 859 (Y): CA 61.006 61.006 60.761 0.245 RESID 859 (Y): CB 38.687 38.687 38.145 0.542 RESID 859 (Y): H 7.708 7.708 8.476 -0.768 RESID 860 (C): N 115.812 115.812 117.944 -2.132 RESID 860 (C): HA 4.158 4.158 3.330 0.828 RESID 860 (C): CA 64.254 64.254 64.117 0.137 RESID 860 (C): CB 27.304 27.304 27.165 0.140 RESID 860 (C): H 8.113 8.113 7.761 0.352 RESID 861 (I): N 120.078 120.078 119.906 0.172 RESID 861 (I): HA 3.339 3.339 3.638 -0.299 RESID 861 (I): CA 65.643 65.643 65.370 0.273 RESID 861 (I): CB 38.714 38.714 37.656 1.058 RESID 861 (I): H 8.453 8.453 8.155 0.298 RESID 862 (A): N 116.691 116.691 121.688 -4.997 RESID 862 (A): HA 4.209 4.209 4.021 0.188 RESID 862 (A): CA 53.222 53.222 54.747 -1.525 RESID 862 (A): CB 19.002 19.002 18.682 0.320 RESID 862 (A): H 7.307 7.307 8.276 -0.969 RESID 863 (R): N 117.226 117.226 115.836 1.390 RESID 863 (R): HA 4.274 4.274 4.502 -0.228 RESID 863 (R): CA 56.051 56.051 56.193 -0.142 RESID 863 (R): CB 31.389 31.389 30.889 0.500 RESID 863 (R): H 7.358 7.358 7.417 -0.059 RESID 864 (M): N 117.583 117.583 118.759 -1.176 RESID 864 (M): HA 4.561 4.561 4.441 0.119 RESID 864 (M): CA 54.927 54.927 55.747 -0.820 RESID 864 (M): CB 37.418 37.418 34.225 3.193 RESID 864 (M): H 7.153 7.153 7.400 -0.247 RESID 865 (A): N 124.643 124.643 125.409 -0.766 RESID 865 (A): HA 3.866 3.866 4.643 -0.777 RESID 865 (A): CA 49.194 49.194 49.615 -0.421 RESID 865 (A): CB 18.647 18.647 18.406 0.241 RESID 865 (A): H 8.557 8.557 8.131 0.426 RESID 866 (P): HA 4.496 4.496 4.509 -0.013 RESID 866 (P): CA 62.724 62.724 62.906 -0.182 RESID 866 (P): CB 31.980 31.980 30.396 1.584 RESID 867 (Y): N 122.461 122.461 125.800 -3.339 RESID 867 (Y): HA 4.728 4.728 4.476 0.252 RESID 867 (Y): CA 57.096 57.096 57.096 0.000 RESID 867 (Y): CB 39.175 39.175 37.389 1.786 RESID 867 (Y): H 8.128 8.128 8.097 0.031 RESID 868 (T): HA 4.351 4.351 4.645 -0.294 RESID 868 (T): CA 60.271 60.271 59.636 0.635 RESID 868 (T): CB 68.737 68.737 71.412 -2.675 RESID 869 (G): CA 44.914 44.914 45.281 -0.367 RESID 870 (P): HA 4.329 4.329 4.465 -0.136 RESID 870 (P): CA 64.697 64.697 64.050 0.647 RESID 870 (P): CB 31.579 31.579 32.290 -0.711 RESID 871 (D): N 116.207 116.207 117.828 -1.621 RESID 871 (D): HA 4.604 4.604 4.707 -0.103 RESID 871 (D): CA 52.749 52.749 54.160 -1.411 RESID 871 (D): CB 38.929 38.929 40.955 -2.026 RESID 871 (D): H 9.267 9.267 8.256 1.011 RESID 872 (S): N 112.349 112.349 115.010 -2.661 RESID 872 (S): HA 3.497 3.497 4.529 -1.032 RESID 872 (S): CA 59.065 59.065 57.964 1.101 RESID 872 (S): CB 63.125 63.125 65.027 -1.902 RESID 872 (S): H 7.487 7.487 7.225 0.262 RESID 873 (V): N 113.567 113.567 115.756 -2.189 RESID 873 (V): HA 4.729 4.729 4.479 0.250 RESID 873 (V): CA 58.044 58.044 58.531 -0.487 RESID 873 (V): CB 32.911 32.911 31.728 1.183 RESID 873 (V): H 6.411 6.411 8.055 -1.644 RESID 874 (P): HA 4.296 4.296 4.445 -0.149 RESID 874 (P): CA 64.335 64.335 63.606 0.729 RESID 874 (P): CB 31.515 31.515 31.880 -0.365 RESID 875 (G): N 112.118 112.118 107.300 4.818 RESID 875 (G): CA 45.557 45.557 44.813 0.744 RESID 875 (G): H 8.800 8.800 8.049 0.751 RESID 876 (A): N 120.262 120.262 124.326 -4.064 RESID 876 (A): HA 4.100 4.100 5.687 -1.587 RESID 876 (A): CA 53.073 53.073 50.235 2.838 RESID 876 (A): CB 20.508 20.508 21.793 -1.285 RESID 876 (A): H 7.762 7.762 7.784 -0.022 RESID 877 (L): N 125.695 125.695 120.955 4.740 RESID 877 (L): HA 4.776 4.776 5.187 -0.411 RESID 877 (L): CA 54.269 54.269 53.727 0.542 RESID 877 (L): CB 44.799 44.799 47.147 -2.348 RESID 877 (L): H 9.595 9.595 9.345 0.250 RESID 878 (D): N 119.823 119.823 121.258 -1.435 RESID 878 (D): HA 4.879 4.879 4.528 0.351 RESID 878 (D): CA 51.997 51.997 52.211 -0.214 RESID 878 (D): CB 40.781 40.781 41.479 -0.698 RESID 878 (D): H 9.031 9.031 8.030 1.001 RESID 879 (Y): N 126.556 126.556 123.513 3.043 RESID 879 (Y): HA 4.591 4.591 3.891 0.700 RESID 879 (Y): CA 59.396 59.396 59.673 -0.277 RESID 879 (Y): CB 37.321 37.321 37.394 -0.073 RESID 879 (Y): H 7.456 7.456 8.012 -0.556 RESID 880 (M): N 119.958 119.958 114.593 5.365 RESID 880 (M): HA 4.605 4.605 4.689 -0.084 RESID 880 (M): CA 56.044 56.044 57.106 -1.062 RESID 880 (M): CB 30.101 30.101 33.296 -3.195 RESID 880 (M): H 7.627 7.627 7.376 0.251 RESID 881 (S): N 114.328 114.328 115.919 -1.591 RESID 881 (S): HA 4.471 4.471 4.578 -0.107 RESID 881 (S): CA 58.917 58.917 57.271 1.646 RESID 881 (S): CB 64.447 64.447 63.633 0.814 RESID 881 (S): H 7.726 7.726 8.040 -0.314 RESID 882 (F): N 122.735 122.735 120.206 2.529 RESID 882 (F): HA 4.722 4.722 4.319 0.403 RESID 882 (F): CA 59.231 59.231 57.492 1.739 RESID 882 (F): CB 40.285 40.285 39.138 1.147 RESID 882 (F): H 7.385 7.385 7.275 0.110 RESID 883 (S): N 120.156 120.156 117.292 2.864 RESID 883 (S): HA 4.299 4.299 4.348 -0.049 RESID 883 (S): CA 57.280 57.280 58.497 -1.217 RESID 883 (S): CB 64.601 64.601 64.079 0.522 RESID 883 (S): H 7.472 7.472 8.221 -0.749 RESID 884 (T): N 110.683 110.683 114.390 -3.707 RESID 884 (T): HA 3.966 3.966 4.156 -0.190 RESID 884 (T): CA 63.465 63.465 62.733 0.732 RESID 884 (T): CB 68.899 68.899 69.134 -0.235 RESID 884 (T): H 7.996 7.996 8.150 -0.154 RESID 885 (A): N 125.456 125.456 124.204 1.252 RESID 885 (A): HA 4.236 4.236 4.521 -0.285 RESID 885 (A): CA 52.030 52.030 51.040 0.990 RESID 885 (A): CB 19.225 19.225 20.391 -1.166 RESID 885 (A): H 7.905 7.905 7.502 0.403 RESID 886 (L): N 120.638 120.638 120.982 -0.344 RESID 886 (L): HA 4.002 4.002 4.430 -0.428 RESID 886 (L): CA 55.462 55.462 54.500 0.962 RESID 886 (L): CB 42.265 42.265 43.239 -0.974 RESID 886 (L): H 8.079 8.079 8.395 -0.316 RESID 887 (Y): N 121.526 121.526 118.348 3.178 RESID 887 (Y): HA 4.356 4.356 4.651 -0.295 RESID 887 (Y): CA 58.750 58.750 57.280 1.470 RESID 887 (Y): CB 38.569 38.569 35.925 2.644 RESID 887 (Y): H 8.267 8.267 8.883 -0.616 RESID 888 (G): N 112.379 112.379 109.869 2.510 RESID 888 (G): CA 45.090 45.090 44.490 0.600 RESID 888 (G): H 8.087 8.087 8.190 -0.103 RESID 889 (E): N 120.255 120.255 120.672 -0.417 RESID 889 (E): HA 4.256 4.256 4.240 0.016 RESID 889 (E): CA 56.445 56.445 57.413 -0.969 RESID 889 (E): CB 30.393 30.393 29.990 0.403 RESID 889 (E): H 7.994 7.994 7.734 0.260 RESID 890 (S): N 116.375 116.375 117.588 -1.213 RESID 890 (S): HA 4.415 4.415 4.697 -0.282 RESID 890 (S): CA 58.204 58.204 58.091 0.113 RESID 890 (S): CB 63.913 63.913 63.759 0.154 RESID 890 (S): H 8.329 8.329 8.443 -0.114 RESID 891 (D): N 123.017 123.017 121.079 1.938 RESID 891 (D): HA 4.610 4.610 5.288 -0.678 RESID 891 (D): CA 54.371 54.371 53.674 0.697 RESID 891 (D): CB 41.013 41.013 43.046 -2.033 RESID 891 (D): H 8.394 8.394 8.219 0.175 N HA C CA CB H RESID 743 (I): -1.223 0.345 ----- -1.911 0.566 -0.538 RESID 744 (S): 0.253 -0.237 ----- 0.143 -0.441 0.445 RESID 745 (Q): 0.605 -0.197 ----- -0.276 -0.115 0.033 RESID 746 (E): -0.543 -0.165 ----- 1.464 -0.559 0.841 RESID 747 (Q): -0.124 -0.547 ----- -0.326 0.289 -0.561 RESID 748 (M): 3.982 -0.270 ----- -0.919 -1.407 0.372 RESID 749 (N): -1.115 -0.024 ----- -0.112 -1.371 0.493 RESID 750 (E): 4.098 0.053 ----- 1.025 -0.582 -0.477 RESID 751 (F): -2.842 0.671 ----- -0.966 -1.507 0.057 RESID 752 (R): -0.090 0.339 ----- 1.423 1.515 1.074 RESID 753 (A): -1.351 -0.144 ----- 0.657 0.083 0.250 RESID 754 (S): 0.180 0.260 ----- 2.346 0.625 0.484 RESID 755 (F): 3.024 -0.345 ----- 3.056 1.363 0.767 RESID 756 (N): -0.205 0.340 ----- 3.006 -1.402 0.979 RESID 757 (H): -1.835 -0.193 ----- -0.186 -0.075 0.638 RESID 758 (F): -3.218 -0.529 ----- 2.243 -1.769 0.016 RESID 759 (D): -0.642 0.044 ----- -2.735 -2.556 -0.517 RESID 760 (R): -0.808 -0.324 ----- -0.458 -0.389 -0.546 RESID 761 (D): -0.098 -0.237 ----- -1.505 -1.137 -0.319 RESID 762 (H): -1.582 -0.052 ----- -0.416 -2.501 -0.189 RESID 763 (S): 1.196 -0.018 ----- -0.007 1.160 0.083 RESID 764 (G): 6.640 ----- ----- -0.145 ----- 2.237 RESID 765 (T): -3.404 -0.359 ----- -2.066 1.403 -0.457 RESID 766 (L): 0.094 0.248 ----- -1.355 -0.517 0.511 RESID 767 (G): -0.042 ----- ----- 0.289 ----- 0.005 RESID 768 (P): ----- -0.209 ----- 0.860 -0.086 ----- RESID 769 (E): -3.224 -0.120 ----- 0.827 -0.900 -0.409 RESID 770 (E): 2.902 0.015 ----- -0.404 1.318 -0.403 RESID 771 (F): -4.415 0.080 ----- -2.087 -0.643 0.171 RESID 772 (K): 1.584 -0.306 ----- 2.307 1.160 0.452 RESID 773 (A): -1.804 -0.172 ----- 1.229 -1.368 -0.253 RESID 774 (C): 1.551 -0.300 ----- -0.163 -0.114 -0.129 RESID 775 (L): 0.678 0.274 ----- 1.704 0.021 0.739 RESID 776 (I): 2.582 1.548 ----- 1.002 0.764 1.739 RESID 777 (S): 6.160 0.109 ----- 2.266 -0.311 0.508 RESID 778 (L): 3.373 0.112 ----- 1.540 0.579 0.651 RESID 779 (G): -1.219 ----- ----- 0.060 ----- 0.658 RESID 780 (Y): 2.975 -0.429 ----- 4.363 -0.162 0.681 RESID 781 (D): 6.384 0.057 ----- -1.334 -0.961 -0.279 RESID 782 (I): 9.360 -0.139 ----- -0.094 -2.461 0.403 RESID 783 (G): 6.568 ----- ----- -0.220 ----- -0.022 RESID 784 (N): 0.577 0.201 ----- -1.204 -0.938 -0.058 RESID 785 (D): -2.113 0.041 ----- 0.095 -2.390 0.340 RESID 786 (P): ----- 0.014 ----- 1.275 -0.127 ----- RESID 787 (Q): 0.438 -0.163 ----- 1.045 -1.073 -0.607 RESID 788 (G): 4.822 ----- ----- 0.389 ----- 0.798 RESID 789 (E): -0.037 -0.125 ----- 0.008 0.072 0.101 RESID 790 (A): 0.382 0.043 ----- -0.225 -0.659 0.356 RESID 791 (E): 3.541 0.579 ----- -0.501 -0.431 0.391 RESID 792 (F): -1.223 -0.230 ----- 0.848 0.031 -0.074 RESID 793 (A): -2.074 0.530 ----- 0.453 -0.210 0.406 RESID 794 (R): 1.660 -0.074 ----- 0.258 -0.103 0.403 RESID 795 (I): 0.711 -0.351 ----- 0.708 -0.027 0.206 RESID 796 (M): 0.566 0.205 ----- -1.508 -1.682 0.290 RESID 797 (S): 1.692 -0.161 ----- 0.710 -0.997 0.173 RESID 798 (I): 4.798 -0.279 ----- 0.620 0.476 -0.223 RESID 799 (V): -2.168 0.171 ----- 2.084 1.690 -0.301 RESID 800 (D): -1.234 0.082 ----- 1.618 -0.610 0.806 RESID 801 (P): ----- -0.080 ----- 0.794 -0.348 ----- RESID 802 (N): -0.214 0.018 ----- 0.337 -2.027 1.322 RESID 803 (R): 1.171 -0.399 ----- -0.038 -0.824 0.105 RESID 804 (L): 6.629 -0.551 ----- 2.019 1.238 2.397 RESID 805 (G): 2.993 ----- ----- -0.768 ----- 2.402 RESID 806 (V): -4.619 0.259 ----- -0.820 1.643 -0.190 RESID 807 (V): -0.623 -0.278 ----- 0.506 0.632 0.169 RESID 808 (T): 0.756 -0.046 ----- 1.985 -0.566 0.489 RESID 809 (F): 3.511 -0.817 ----- 0.325 0.652 1.232 RESID 810 (Q): -0.549 -0.603 ----- 0.750 -0.306 0.648 RESID 811 (A): -0.738 -0.076 ----- 1.126 0.369 -0.007 RESID 812 (F): 0.876 -0.386 ----- -0.360 0.990 0.035 RESID 813 (I): -0.464 -0.874 ----- 0.591 -0.175 0.531 RESID 814 (D): 3.009 -0.174 ----- 0.265 -0.418 0.372 RESID 815 (F): 1.149 -0.230 ----- 0.212 0.276 0.063 RESID 816 (M): -1.814 -0.302 ----- -1.114 -1.913 0.200 RESID 817 (S): 1.932 -0.052 ----- 0.620 -0.125 -0.205 RESID 818 (R): 0.339 -0.028 ----- 0.952 1.204 -0.774 RESID 819 (E): 1.444 0.039 ----- -1.770 1.423 0.422 RESID 820 (T): 1.478 0.303 ----- -0.712 1.261 0.336 RESID 821 (A): 1.111 -0.214 ----- 1.615 -1.956 0.616 RESID 822 (D): -2.307 0.032 ----- -0.887 -0.274 -0.049 RESID 823 (T): -2.840 -0.263 ----- 1.532 -2.116 0.518 RESID 824 (D): 0.297 0.230 ----- -2.589 0.230 -0.474 RESID 825 (T): 3.493 -0.099 ----- -1.607 0.695 -0.354 RESID 826 (A): 0.578 0.017 ----- 0.298 0.551 0.160 RESID 827 (D): 0.295 0.073 ----- -1.002 -0.412 0.312 RESID 828 (Q): 2.888 -0.024 ----- -0.171 -0.267 0.489 RESID 829 (V): 0.033 -0.306 ----- 0.570 -0.115 0.730 RESID 830 (M): 2.230 -0.155 ----- 2.777 2.074 0.272 RESID 831 (A): -1.018 0.670 ----- 0.551 0.191 0.507 RESID 832 (S): -1.598 0.164 ----- -0.423 -0.129 0.111 RESID 833 (F): 3.163 -0.428 ----- 1.239 0.831 0.464 RESID 834 (K): -1.940 -0.071 ----- 1.008 0.172 -0.211 RESID 835 (I): -0.938 -0.017 ----- -0.684 0.088 0.201 RESID 836 (L): 2.458 0.122 ----- 0.010 0.419 -0.354 RESID 837 (A): 0.682 -0.002 ----- -0.557 0.274 0.665 RESID 838 (G): 0.672 ----- ----- -0.071 ----- -0.845 RESID 839 (D): -2.415 -0.214 ----- 0.533 -1.665 0.566 RESID 840 (K): -3.460 -0.064 ----- -0.266 0.649 0.125 RESID 841 (N): 0.285 0.027 ----- -0.493 0.025 -0.305 RESID 842 (Y): -1.836 0.201 ----- -1.186 0.080 -0.663 RESID 843 (I): -6.564 0.360 ----- 0.665 0.249 -0.619 RESID 844 (T): -1.437 0.164 ----- -0.535 0.513 -0.018 RESID 845 (M): -0.877 -0.220 ----- -0.045 0.733 -0.175 RESID 846 (D): -1.184 -0.203 ----- 1.234 0.007 -0.267 RESID 847 (E): 2.065 -0.300 ----- 0.688 -0.456 0.327 RESID 848 (L): -0.573 -0.257 ----- 0.972 0.390 0.297 RESID 849 (R): -1.240 -0.581 ----- 1.725 0.762 0.291 RESID 850 (R): -0.435 -0.201 ----- 0.503 0.101 0.260 RESID 851 (E): -3.586 0.047 ----- -0.970 0.675 -0.198 RESID 852 (L): -1.341 -0.504 ----- 0.662 0.814 -0.050 RESID 853 (P): ----- -0.077 ----- 1.166 1.158 ----- RESID 854 (P): ----- -0.222 ----- 4.540 -0.938 ----- RESID 855 (D): -4.151 -0.068 ----- -0.701 -1.719 0.554 RESID 856 (Q): 3.069 -0.087 ----- -1.037 0.988 -1.014 RESID 857 (A): 0.382 -0.096 ----- 0.128 -0.352 0.672 RESID 858 (E): -5.003 0.021 ----- -0.122 -0.324 0.267 RESID 859 (Y): -1.471 -0.064 ----- 0.245 0.542 -0.768 RESID 860 (C): -2.132 0.828 ----- 0.137 0.140 0.352 RESID 861 (I): 0.172 -0.299 ----- 0.273 1.058 0.298 RESID 862 (A): -4.997 0.188 ----- -1.525 0.320 -0.969 RESID 863 (R): 1.390 -0.228 ----- -0.142 0.500 -0.059 RESID 864 (M): -1.176 0.119 ----- -0.820 3.193 -0.247 RESID 865 (A): -0.766 -0.777 ----- -0.421 0.241 0.426 RESID 866 (P): ----- -0.013 ----- -0.182 1.584 ----- RESID 867 (Y): -3.339 0.252 ----- 0.000 1.786 0.031 RESID 868 (T): ----- -0.294 ----- 0.635 -2.675 ----- RESID 869 (G): ----- ----- ----- -0.367 ----- ----- RESID 870 (P): ----- -0.136 ----- 0.647 -0.711 ----- RESID 871 (D): -1.621 -0.103 ----- -1.411 -2.026 1.011 RESID 872 (S): -2.661 -1.032 ----- 1.101 -1.902 0.262 RESID 873 (V): -2.189 0.250 ----- -0.487 1.183 -1.644 RESID 874 (P): ----- -0.149 ----- 0.729 -0.365 ----- RESID 875 (G): 4.818 ----- ----- 0.744 ----- 0.751 RESID 876 (A): -4.064 -1.587 ----- 2.838 -1.285 -0.022 RESID 877 (L): 4.740 -0.411 ----- 0.542 -2.348 0.250 RESID 878 (D): -1.435 0.351 ----- -0.214 -0.698 1.001 RESID 879 (Y): 3.043 0.700 ----- -0.277 -0.073 -0.556 RESID 880 (M): 5.365 -0.084 ----- -1.062 -3.195 0.251 RESID 881 (S): -1.591 -0.107 ----- 1.646 0.814 -0.314 RESID 882 (F): 2.529 0.403 ----- 1.739 1.147 0.110 RESID 883 (S): 2.864 -0.049 ----- -1.217 0.522 -0.749 RESID 884 (T): -3.707 -0.190 ----- 0.732 -0.235 -0.154 RESID 885 (A): 1.252 -0.285 ----- 0.990 -1.166 0.403 RESID 886 (L): -0.344 -0.428 ----- 0.962 -0.974 -0.316 RESID 887 (Y): 3.178 -0.295 ----- 1.470 2.644 -0.616 RESID 888 (G): 2.510 ----- ----- 0.600 ----- -0.103 RESID 889 (E): -0.417 0.016 ----- -0.969 0.403 0.260 RESID 890 (S): -1.213 -0.282 ----- 0.113 0.154 -0.114 RESID 891 (D): 1.938 -0.678 ----- 0.697 -2.033 0.175 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 139 Average Difference: -0.292 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 160 Average Difference: 0.055 +/- 0.361 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: 1.241 ppm Count: 150 Average Difference: -0.287 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 140 Average Difference: 0.130 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 139 Average Difference: -0.176 +/- 0.600 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.532 -0.007 RESID 742 (S): CA 58.148 58.148 58.106 0.042 RESID 742 (S): CB 63.791 63.791 63.345 0.446 RESID 743 (I): N 122.172 122.172 122.612 -0.440 RESID 743 (I): HA 4.362 4.362 4.040 0.322 RESID 743 (I): CA 60.421 60.421 62.165 -1.744 RESID 743 (I): CB 39.166 39.166 38.713 0.453 RESID 743 (I): H 8.132 8.132 8.317 -0.185 RESID 744 (S): N 123.144 123.144 119.908 3.236 RESID 744 (S): HA 4.449 4.449 4.562 -0.113 RESID 744 (S): CA 57.463 57.463 56.883 0.581 RESID 744 (S): CB 65.219 65.219 64.903 0.315 RESID 744 (S): H 8.848 8.848 8.486 0.362 RESID 745 (Q): N 121.619 121.619 123.921 -2.302 RESID 745 (Q): HA 3.952 3.952 4.095 -0.143 RESID 745 (Q): CA 58.768 58.768 59.224 -0.456 RESID 745 (Q): CB 28.512 28.512 28.731 -0.219 RESID 745 (Q): H 9.042 9.042 8.987 0.055 RESID 746 (E): N 118.648 118.648 119.498 -0.850 RESID 746 (E): HA 4.004 4.004 4.130 -0.126 RESID 746 (E): CA 60.223 60.223 58.922 1.301 RESID 746 (E): CB 28.854 28.854 29.475 -0.621 RESID 746 (E): H 8.721 8.721 7.741 0.980 RESID 747 (Q): N 120.463 120.463 119.885 0.578 RESID 747 (Q): HA 3.766 3.766 4.140 -0.374 RESID 747 (Q): CA 58.306 58.306 59.067 -0.761 RESID 747 (Q): CB 28.948 28.948 28.178 0.770 RESID 747 (Q): H 7.838 7.838 8.482 -0.644 RESID 748 (M): N 119.252 119.252 115.781 3.471 RESID 748 (M): HA 4.200 4.200 4.413 -0.213 RESID 748 (M): CA 58.096 58.096 59.398 -1.302 RESID 748 (M): CB 30.900 30.900 32.356 -1.456 RESID 748 (M): H 8.473 8.473 8.266 0.207 RESID 749 (N): N 117.740 117.740 118.739 -0.999 RESID 749 (N): HA 4.474 4.474 4.441 0.033 RESID 749 (N): CA 55.795 55.795 56.102 -0.308 RESID 749 (N): CB 37.413 37.413 38.547 -1.134 RESID 749 (N): H 8.334 8.334 7.591 0.743 RESID 750 (E): N 122.848 122.848 119.404 3.444 RESID 750 (E): HA 4.204 4.204 4.111 0.093 RESID 750 (E): CA 59.341 59.341 58.480 0.861 RESID 750 (E): CB 29.184 29.184 29.546 -0.362 RESID 750 (E): H 7.838 7.838 8.309 -0.471 RESID 751 (F): N 120.177 120.177 122.886 -2.709 RESID 751 (F): HA 5.021 5.021 4.383 0.638 RESID 751 (F): CA 58.353 58.353 59.578 -1.225 RESID 751 (F): CB 37.797 37.797 39.459 -1.662 RESID 751 (F): H 8.785 8.785 8.732 0.053 RESID 752 (R): N 120.528 120.528 120.440 0.088 RESID 752 (R): HA 4.160 4.160 3.953 0.207 RESID 752 (R): CA 59.704 59.704 58.285 1.419 RESID 752 (R): CB 29.968 29.968 28.608 1.359 RESID 752 (R): H 9.016 9.016 8.069 0.947 RESID 753 (A): N 121.112 121.112 122.745 -1.633 RESID 753 (A): HA 4.245 4.245 4.470 -0.225 RESID 753 (A): CA 55.331 55.331 54.533 0.798 RESID 753 (A): CB 17.823 17.823 17.842 -0.019 RESID 753 (A): H 8.100 8.100 7.866 0.234 RESID 754 (S): N 115.589 115.589 115.374 0.215 RESID 754 (S): HA 4.452 4.452 4.268 0.184 RESID 754 (S): CA 62.675 62.675 60.574 2.101 RESID 754 (S): CB 63.359 63.359 62.384 0.975 RESID 754 (S): H 8.391 8.391 7.879 0.512 RESID 755 (F): N 121.886 121.886 118.478 3.408 RESID 755 (F): HA 3.642 3.642 3.918 -0.276 RESID 755 (F): CA 61.964 61.964 58.826 3.138 RESID 755 (F): CB 39.822 39.822 38.075 1.747 RESID 755 (F): H 8.675 8.675 7.747 0.928 RESID 756 (N): N 113.618 113.618 113.766 -0.148 RESID 756 (N): HA 4.427 4.427 4.082 0.345 RESID 756 (N): CA 55.611 55.611 52.572 3.039 RESID 756 (N): CB 37.838 37.838 38.089 -0.251 RESID 756 (N): H 8.593 8.593 7.773 0.820 RESID 757 (H): N 119.679 119.679 120.560 -0.881 RESID 757 (H): HA 4.079 4.079 4.249 -0.170 RESID 757 (H): CA 59.344 59.344 58.688 0.656 RESID 757 (H): CB 29.889 29.889 29.901 -0.011 RESID 757 (H): H 8.139 8.139 7.327 0.812 RESID 758 (F): N 113.051 113.051 116.252 -3.201 RESID 758 (F): HA 4.061 4.061 4.407 -0.346 RESID 758 (F): CA 60.697 60.697 57.891 2.806 RESID 758 (F): CB 38.735 38.735 40.307 -1.572 RESID 758 (F): H 7.585 7.585 7.480 0.105 RESID 759 (D): N 120.916 120.916 121.580 -0.664 RESID 759 (D): HA 4.509 4.509 4.468 0.041 RESID 759 (D): CA 52.171 52.171 54.807 -2.636 RESID 759 (D): CB 38.009 38.009 40.609 -2.600 RESID 759 (D): H 7.423 7.423 7.846 -0.423 RESID 760 (R): N 124.819 124.819 125.823 -1.004 RESID 760 (R): HA 3.768 3.768 4.070 -0.302 RESID 760 (R): CA 58.275 58.275 58.565 -0.290 RESID 760 (R): CB 30.249 30.249 30.614 -0.365 RESID 760 (R): H 7.781 7.781 8.374 -0.593 RESID 761 (D): N 113.673 113.673 114.414 -0.741 RESID 761 (D): HA 4.483 4.483 4.739 -0.256 RESID 761 (D): CA 51.977 51.977 53.744 -1.767 RESID 761 (D): CB 39.522 39.522 41.153 -1.631 RESID 761 (D): H 7.821 7.821 8.299 -0.478 RESID 762 (H): N 114.966 114.966 118.103 -3.137 RESID 762 (H): HA 4.161 4.161 4.153 0.008 RESID 762 (H): CA 56.618 56.618 56.754 -0.136 RESID 762 (H): CB 26.380 26.380 28.628 -2.248 RESID 762 (H): H 7.744 7.744 8.089 -0.345 RESID 763 (S): N 115.077 115.077 113.412 1.665 RESID 763 (S): HA 4.336 4.336 4.327 0.009 RESID 763 (S): CA 59.860 59.860 59.402 0.458 RESID 763 (S): CB 65.192 65.192 64.471 0.721 RESID 763 (S): H 8.726 8.726 8.200 0.526 RESID 764 (G): N 116.915 116.915 111.193 5.722 RESID 764 (G): CA 45.449 45.449 45.498 -0.049 RESID 764 (G): H 11.017 11.017 8.668 2.349 RESID 765 (T): N 107.334 107.334 110.968 -3.634 RESID 765 (T): HA 4.829 4.829 5.255 -0.426 RESID 765 (T): CA 58.759 58.759 60.944 -2.185 RESID 765 (T): CB 73.383 73.383 71.907 1.476 RESID 765 (T): H 7.693 7.693 8.183 -0.490 RESID 766 (L): N 124.664 124.664 124.908 -0.244 RESID 766 (L): HA 4.900 4.900 4.781 0.119 RESID 766 (L): CA 52.339 52.339 53.711 -1.372 RESID 766 (L): CB 42.339 42.339 42.928 -0.589 RESID 766 (L): H 9.209 9.209 8.820 0.389 RESID 767 (G): N 112.024 112.024 111.871 0.153 RESID 767 (G): CA 44.123 44.123 43.770 0.353 RESID 767 (G): H 8.910 8.910 8.881 0.029 RESID 768 (P): HA 4.318 4.318 4.516 -0.198 RESID 768 (P): CA 67.127 67.127 66.223 0.904 RESID 768 (P): CB 32.029 32.029 32.096 -0.067 RESID 769 (E): N 115.246 115.246 116.955 -1.709 RESID 769 (E): HA 3.971 3.971 4.123 -0.152 RESID 769 (E): CA 59.621 59.621 58.316 1.305 RESID 769 (E): CB 28.628 28.628 29.025 -0.397 RESID 769 (E): H 8.622 8.622 9.012 -0.390 RESID 770 (E): N 121.127 121.127 117.910 3.217 RESID 770 (E): HA 4.272 4.272 4.224 0.048 RESID 770 (E): CA 58.497 58.497 58.397 0.100 RESID 770 (E): CB 31.372 31.372 29.953 1.419 RESID 770 (E): H 7.493 7.493 8.076 -0.583 RESID 771 (F): N 117.688 117.688 122.185 -4.497 RESID 771 (F): HA 4.355 4.355 4.275 0.080 RESID 771 (F): CA 58.625 58.625 60.677 -2.052 RESID 771 (F): CB 38.810 38.810 39.464 -0.654 RESID 771 (F): H 9.110 9.110 8.979 0.131 RESID 772 (K): N 119.789 119.789 118.438 1.351 RESID 772 (K): HA 3.313 3.313 3.700 -0.387 RESID 772 (K): CA 60.672 60.672 58.335 2.337 RESID 772 (K): CB 31.979 31.979 30.875 1.104 RESID 772 (K): H 8.594 8.594 8.117 0.477 RESID 773 (A): N 118.461 118.461 120.470 -2.009 RESID 773 (A): HA 3.881 3.881 3.997 -0.116 RESID 773 (A): CA 55.013 55.013 53.800 1.214 RESID 773 (A): CB 17.629 17.629 18.915 -1.286 RESID 773 (A): H 7.231 7.231 7.550 -0.319 RESID 774 (C): N 120.913 120.913 118.940 1.973 RESID 774 (C): HA 2.435 2.435 3.115 -0.680 RESID 774 (C): CA 61.174 61.174 61.946 -0.772 RESID 774 (C): CB 26.215 26.215 26.261 -0.046 RESID 774 (C): H 7.498 7.498 7.729 -0.231 RESID 775 (L): N 119.201 119.201 118.416 0.785 RESID 775 (L): HA 3.766 3.766 3.588 0.178 RESID 775 (L): CA 57.932 57.932 56.232 1.700 RESID 775 (L): CB 40.950 40.950 40.910 0.041 RESID 775 (L): H 8.372 8.372 7.648 0.724 RESID 776 (I): N 121.051 121.051 118.842 2.209 RESID 776 (I): HA 4.090 4.090 2.710 1.380 RESID 776 (I): CA 65.244 65.244 64.258 0.986 RESID 776 (I): CB 37.991 37.991 37.065 0.926 RESID 776 (I): H 8.358 8.358 6.737 1.621 RESID 777 (S): N 119.109 119.109 114.652 4.457 RESID 777 (S): HA 4.291 4.291 4.203 0.088 RESID 777 (S): CA 61.725 61.725 60.330 1.395 RESID 777 (S): CB 62.995 62.995 62.849 0.146 RESID 777 (S): H 7.822 7.822 7.338 0.484 RESID 778 (L): N 121.208 121.208 117.731 3.477 RESID 778 (L): HA 4.506 4.506 4.474 0.032 RESID 778 (L): CA 54.999 54.999 53.794 1.205 RESID 778 (L): CB 42.670 42.670 42.465 0.205 RESID 778 (L): H 7.671 7.671 7.195 0.476 RESID 779 (G): N 106.232 106.232 107.316 -1.084 RESID 779 (G): CA 45.287 45.287 45.063 0.224 RESID 779 (G): H 7.897 7.897 7.305 0.592 RESID 780 (Y): N 120.772 120.772 119.673 1.099 RESID 780 (Y): HA 4.142 4.142 4.587 -0.445 RESID 780 (Y): CA 59.231 59.231 55.010 4.221 RESID 780 (Y): CB 38.341 38.341 38.636 -0.295 RESID 780 (Y): H 8.072 8.072 7.493 0.579 RESID 781 (D): N 124.304 124.304 118.551 5.753 RESID 781 (D): HA 4.665 4.665 4.713 -0.048 RESID 781 (D): CA 53.148 53.148 53.879 -0.731 RESID 781 (D): CB 39.804 39.804 40.233 -0.429 RESID 781 (D): H 8.862 8.862 8.995 -0.133 RESID 782 (I): N 122.271 122.271 112.492 9.779 RESID 782 (I): HA 4.341 4.341 4.472 -0.131 RESID 782 (I): CA 58.992 58.992 58.997 -0.005 RESID 782 (I): CB 37.907 37.907 41.973 -4.066 RESID 782 (I): H 7.344 7.344 6.904 0.440 RESID 783 (G): N 112.322 112.322 107.027 5.295 RESID 783 (G): CA 44.523 44.523 44.214 0.309 RESID 783 (G): H 8.122 8.122 8.201 -0.079 RESID 784 (N): N 118.727 118.727 117.914 0.813 RESID 784 (N): HA 4.882 4.882 4.804 0.078 RESID 784 (N): CA 52.098 52.098 52.923 -0.825 RESID 784 (N): CB 37.424 37.424 38.992 -1.568 RESID 784 (N): H 8.452 8.452 8.567 -0.115 RESID 785 (D): N 119.826 119.826 120.095 -0.269 RESID 785 (D): HA 4.778 4.778 4.642 0.136 RESID 785 (D): CA 52.164 52.164 53.409 -1.245 RESID 785 (D): CB 39.657 39.657 40.939 -1.282 RESID 785 (D): H 8.145 8.145 7.707 0.438 RESID 786 (P): HA 4.271 4.271 4.213 0.058 RESID 786 (P): CA 66.265 66.265 65.373 0.892 RESID 786 (P): CB 32.011 32.011 32.156 -0.145 RESID 787 (Q): N 118.097 118.097 118.478 -0.381 RESID 787 (Q): HA 4.141 4.141 4.286 -0.145 RESID 787 (Q): CA 59.115 59.115 58.202 0.913 RESID 787 (Q): CB 27.732 27.732 27.791 -0.059 RESID 787 (Q): H 8.409 8.409 8.629 -0.220 RESID 788 (G): N 113.421 113.421 108.961 4.460 RESID 788 (G): CA 47.317 47.317 46.651 0.666 RESID 788 (G): H 8.644 8.644 8.495 0.149 RESID 789 (E): N 121.223 121.223 121.522 -0.299 RESID 789 (E): HA 4.148 4.148 4.218 -0.070 RESID 789 (E): CA 59.344 59.344 59.690 -0.346 RESID 789 (E): CB 29.435 29.435 29.488 -0.053 RESID 789 (E): H 8.514 8.514 8.674 -0.160 RESID 790 (A): N 122.879 122.879 122.255 0.624 RESID 790 (A): HA 4.247 4.247 4.213 0.034 RESID 790 (A): CA 54.907 54.907 55.109 -0.202 RESID 790 (A): CB 17.780 17.780 18.455 -0.675 RESID 790 (A): H 8.024 8.024 7.547 0.477 RESID 791 (E): N 122.622 122.622 119.132 3.490 RESID 791 (E): HA 4.687 4.687 4.137 0.550 RESID 791 (E): CA 58.134 58.134 58.596 -0.462 RESID 791 (E): CB 29.061 29.061 29.545 -0.484 RESID 791 (E): H 8.280 8.280 7.761 0.519 RESID 792 (F): N 119.949 119.949 121.618 -1.669 RESID 792 (F): HA 4.038 4.038 4.214 -0.176 RESID 792 (F): CA 61.812 61.812 61.237 0.575 RESID 792 (F): CB 38.598 38.598 38.552 0.046 RESID 792 (F): H 8.722 8.722 8.854 -0.132 RESID 793 (A): N 119.652 119.652 121.549 -1.897 RESID 793 (A): HA 3.854 3.854 3.390 0.464 RESID 793 (A): CA 54.902 54.902 54.520 0.382 RESID 793 (A): CB 17.628 17.628 17.913 -0.285 RESID 793 (A): H 8.163 8.163 7.771 0.392 RESID 794 (R): N 121.092 121.092 119.523 1.569 RESID 794 (R): HA 3.910 3.910 4.019 -0.109 RESID 794 (R): CA 59.471 59.471 59.018 0.453 RESID 794 (R): CB 30.092 30.092 30.093 -0.001 RESID 794 (R): H 8.034 8.034 7.853 0.181 RESID 795 (I): N 121.394 121.394 120.435 0.959 RESID 795 (I): HA 3.388 3.388 3.754 -0.366 RESID 795 (I): CA 65.848 65.848 65.218 0.630 RESID 795 (I): CB 38.209 38.209 38.224 -0.015 RESID 795 (I): H 8.049 8.049 8.205 -0.156 RESID 796 (M): N 119.012 119.012 118.777 0.235 RESID 796 (M): HA 4.155 4.155 3.934 0.221 RESID 796 (M): CA 56.470 56.470 58.155 -1.685 RESID 796 (M): CB 29.892 29.892 31.534 -1.642 RESID 796 (M): H 8.589 8.589 8.205 0.384 RESID 797 (S): N 114.132 114.132 112.890 1.242 RESID 797 (S): HA 4.097 4.097 4.269 -0.172 RESID 797 (S): CA 61.231 61.231 60.028 1.203 RESID 797 (S): CB 62.895 62.895 63.417 -0.522 RESID 797 (S): H 7.732 7.732 7.552 0.180 RESID 798 (I): N 120.873 120.873 116.568 4.305 RESID 798 (I): HA 3.818 3.818 4.190 -0.372 RESID 798 (I): CA 63.875 63.875 63.042 0.833 RESID 798 (I): CB 38.863 38.863 38.927 -0.064 RESID 798 (I): H 7.352 7.352 7.722 -0.370 RESID 799 (V): N 110.552 110.552 112.829 -2.277 RESID 799 (V): HA 4.243 4.243 4.077 0.166 RESID 799 (V): CA 62.616 62.616 60.760 1.856 RESID 799 (V): CB 32.416 32.416 30.863 1.553 RESID 799 (V): H 7.648 7.648 7.908 -0.260 RESID 800 (D): N 119.435 119.435 120.370 -0.935 RESID 800 (D): HA 5.225 5.225 5.101 0.124 RESID 800 (D): CA 51.715 51.715 50.158 1.557 RESID 800 (D): CB 41.086 41.086 41.406 -0.320 RESID 800 (D): H 8.074 8.074 7.412 0.662 RESID 801 (P): HA 4.331 4.331 4.431 -0.100 RESID 801 (P): CA 64.819 64.819 64.035 0.784 RESID 801 (P): CB 31.689 31.689 32.005 -0.316 RESID 802 (N): N 115.164 115.164 115.810 -0.646 RESID 802 (N): HA 4.760 4.760 4.759 0.001 RESID 802 (N): CA 52.998 52.998 52.918 0.080 RESID 802 (N): CB 37.952 37.952 39.657 -1.705 RESID 802 (N): H 8.949 8.949 7.656 1.293 RESID 803 (R): N 117.446 117.446 116.284 1.162 RESID 803 (R): HA 3.830 3.830 4.170 -0.340 RESID 803 (R): CA 56.888 56.888 57.026 -0.138 RESID 803 (R): CB 26.354 26.354 27.476 -1.122 RESID 803 (R): H 7.958 7.958 7.894 0.064 RESID 804 (L): N 123.307 123.307 116.541 6.766 RESID 804 (L): HA 4.156 4.156 4.718 -0.562 RESID 804 (L): CA 56.373 56.373 54.533 1.839 RESID 804 (L): CB 42.930 42.930 42.038 0.892 RESID 804 (L): H 10.591 10.591 8.156 2.435 RESID 805 (G): N 110.516 110.516 107.569 2.947 RESID 805 (G): CA 44.944 44.944 45.778 -0.834 RESID 805 (G): H 11.001 11.001 8.703 2.298 RESID 806 (V): N 109.840 109.840 115.372 -5.532 RESID 806 (V): HA 4.571 4.571 4.330 0.241 RESID 806 (V): CA 58.566 58.566 60.219 -1.653 RESID 806 (V): CB 36.853 36.853 35.169 1.683 RESID 806 (V): H 6.831 6.831 7.081 -0.250 RESID 807 (V): N 122.184 122.184 122.756 -0.572 RESID 807 (V): HA 4.167 4.167 4.413 -0.246 RESID 807 (V): CA 61.644 61.644 61.307 0.337 RESID 807 (V): CB 32.383 32.383 31.776 0.607 RESID 807 (V): H 9.007 9.007 8.893 0.114 RESID 808 (T): N 117.391 117.391 118.177 -0.786 RESID 808 (T): HA 4.593 4.593 4.688 -0.095 RESID 808 (T): CA 60.615 60.615 58.683 1.932 RESID 808 (T): CB 70.695 70.695 71.371 -0.676 RESID 808 (T): H 7.925 7.925 7.637 0.288 RESID 809 (F): N 122.236 122.236 118.967 3.269 RESID 809 (F): HA 3.640 3.640 4.486 -0.846 RESID 809 (F): CA 61.749 61.749 61.354 0.395 RESID 809 (F): CB 38.177 38.177 37.530 0.647 RESID 809 (F): H 9.349 9.349 8.192 1.157 RESID 810 (Q): N 116.788 116.788 116.659 0.129 RESID 810 (Q): HA 3.598 3.598 4.216 -0.619 RESID 810 (Q): CA 58.582 58.582 57.779 0.803 RESID 810 (Q): CB 28.199 28.199 28.573 -0.374 RESID 810 (Q): H 8.572 8.572 7.836 0.736 RESID 811 (A): N 121.208 121.208 121.822 -0.614 RESID 811 (A): HA 4.119 4.119 4.222 -0.103 RESID 811 (A): CA 54.911 54.911 53.692 1.219 RESID 811 (A): CB 19.265 19.265 19.032 0.233 RESID 811 (A): H 7.667 7.667 7.710 -0.043 RESID 812 (F): N 119.805 119.805 118.841 0.964 RESID 812 (F): HA 3.980 3.980 4.397 -0.417 RESID 812 (F): CA 61.740 61.740 62.047 -0.307 RESID 812 (F): CB 39.670 39.670 38.752 0.918 RESID 812 (F): H 8.400 8.400 8.336 0.064 RESID 813 (I): N 118.098 118.098 118.627 -0.529 RESID 813 (I): HA 3.146 3.146 3.974 -0.828 RESID 813 (I): CA 63.299 63.299 62.645 0.654 RESID 813 (I): CB 36.202 36.202 36.342 -0.140 RESID 813 (I): H 8.364 8.364 7.878 0.486 RESID 814 (D): N 123.528 123.528 120.625 2.903 RESID 814 (D): HA 4.196 4.196 4.335 -0.139 RESID 814 (D): CA 57.680 57.680 57.903 -0.223 RESID 814 (D): CB 40.236 40.236 40.818 -0.582 RESID 814 (D): H 8.221 8.221 7.867 0.354 RESID 815 (F): N 120.584 120.584 120.133 0.451 RESID 815 (F): HA 4.129 4.129 4.417 -0.288 RESID 815 (F): CA 61.084 61.084 60.489 0.595 RESID 815 (F): CB 39.698 39.698 39.631 0.067 RESID 815 (F): H 7.887 7.887 7.864 0.023 RESID 816 (M): N 116.960 116.960 119.164 -2.204 RESID 816 (M): HA 3.782 3.782 4.030 -0.248 RESID 816 (M): CA 55.662 55.662 57.114 -1.452 RESID 816 (M): CB 30.033 30.033 31.453 -1.419 RESID 816 (M): H 8.372 8.372 8.005 0.367 RESID 817 (S): N 114.277 114.277 113.753 0.524 RESID 817 (S): HA 4.194 4.194 4.349 -0.155 RESID 817 (S): CA 60.521 60.521 60.609 -0.088 RESID 817 (S): CB 63.185 63.185 63.069 0.116 RESID 817 (S): H 8.074 8.074 8.392 -0.318 RESID 818 (R): N 121.493 121.493 120.058 1.435 RESID 818 (R): HA 4.124 4.124 4.110 0.014 RESID 818 (R): CA 57.684 57.684 58.175 -0.491 RESID 818 (R): CB 30.315 30.315 29.857 0.458 RESID 818 (R): H 7.288 7.288 7.713 -0.425 RESID 819 (E): N 119.737 119.737 117.715 2.022 RESID 819 (E): HA 4.101 4.101 4.101 -0.000 RESID 819 (E): CA 57.066 57.066 58.300 -1.234 RESID 819 (E): CB 30.491 30.491 28.959 1.532 RESID 819 (E): H 8.045 8.045 7.576 0.469 RESID 820 (T): N 112.128 112.128 108.926 3.202 RESID 820 (T): HA 4.280 4.280 4.011 0.269 RESID 820 (T): CA 62.055 62.055 62.093 -0.038 RESID 820 (T): CB 69.828 69.828 68.847 0.981 RESID 820 (T): H 7.760 7.760 7.374 0.386 RESID 821 (A): N 126.098 126.098 123.086 3.012 RESID 821 (A): HA 4.284 4.284 4.525 -0.241 RESID 821 (A): CA 52.726 52.726 51.112 1.614 RESID 821 (A): CB 19.304 19.304 21.110 -1.806 RESID 821 (A): H 7.957 7.957 7.165 0.792 RESID 822 (D): N 119.904 119.904 120.950 -1.046 RESID 822 (D): HA 4.613 4.613 4.595 0.018 RESID 822 (D): CA 54.335 54.335 55.170 -0.835 RESID 822 (D): CB 41.032 41.032 41.445 -0.413 RESID 822 (D): H 8.352 8.352 8.407 -0.055 RESID 823 (T): N 114.142 114.142 114.223 -0.081 RESID 823 (T): HA 4.278 4.278 4.758 -0.480 RESID 823 (T): CA 62.117 62.117 60.416 1.701 RESID 823 (T): CB 69.584 69.584 72.477 -2.893 RESID 823 (T): H 8.079 8.079 8.315 -0.236 RESID 824 (D): N 123.261 123.261 120.085 3.176 RESID 824 (D): HA 4.657 4.657 4.568 0.089 RESID 824 (D): CA 54.786 54.786 56.282 -1.496 RESID 824 (D): CB 41.085 41.085 40.851 0.234 RESID 824 (D): H 8.431 8.431 8.919 -0.488 RESID 825 (T): N 114.932 114.932 112.810 2.122 RESID 825 (T): HA 4.161 4.161 4.192 -0.031 RESID 825 (T): CA 63.109 63.109 64.618 -1.509 RESID 825 (T): CB 69.455 69.455 68.592 0.863 RESID 825 (T): H 8.155 8.155 8.575 -0.420 RESID 826 (A): N 124.961 124.961 124.667 0.294 RESID 826 (A): HA 4.160 4.160 4.072 0.088 RESID 826 (A): CA 54.392 54.392 54.158 0.234 RESID 826 (A): CB 18.610 18.610 18.074 0.536 RESID 826 (A): H 8.379 8.379 8.200 0.179 RESID 827 (D): N 117.765 117.765 117.693 0.072 RESID 827 (D): HA 4.425 4.425 4.368 0.057 RESID 827 (D): CA 56.051 56.051 57.098 -1.047 RESID 827 (D): CB 40.559 40.559 41.039 -0.480 RESID 827 (D): H 8.250 8.250 7.790 0.460 RESID 828 (Q): N 120.523 120.523 117.738 2.785 RESID 828 (Q): HA 4.091 4.091 4.102 -0.011 RESID 828 (Q): CA 57.814 57.814 58.196 -0.382 RESID 828 (Q): CB 28.549 28.549 28.957 -0.408 RESID 828 (Q): H 8.076 8.076 7.704 0.372 RESID 829 (V): N 120.970 120.970 121.332 -0.362 RESID 829 (V): HA 3.525 3.525 3.769 -0.244 RESID 829 (V): CA 65.194 65.194 64.472 0.722 RESID 829 (V): CB 31.541 31.541 31.935 -0.394 RESID 829 (V): H 8.051 8.051 7.447 0.604 RESID 830 (M): N 119.572 119.572 117.818 1.754 RESID 830 (M): HA 4.006 4.006 3.433 0.573 RESID 830 (M): CA 57.977 57.977 57.877 0.100 RESID 830 (M): CB 31.995 31.995 31.741 0.254 RESID 830 (M): H 8.110 8.110 7.945 0.165 RESID 831 (A): N 121.059 121.059 121.984 -0.925 RESID 831 (A): HA 4.045 4.045 3.999 0.046 RESID 831 (A): CA 54.501 54.501 54.675 -0.174 RESID 831 (A): CB 18.067 18.067 17.787 0.280 RESID 831 (A): H 7.836 7.836 7.464 0.372 RESID 832 (S): N 114.256 114.256 115.656 -1.400 RESID 832 (S): HA 4.141 4.141 4.057 0.084 RESID 832 (S): CA 60.845 60.845 61.289 -0.444 RESID 832 (S): CB 62.613 62.613 62.661 -0.048 RESID 832 (S): H 7.714 7.714 7.677 0.037 RESID 833 (F): N 121.847 121.847 121.158 0.689 RESID 833 (F): HA 3.823 3.823 4.226 -0.403 RESID 833 (F): CA 58.627 58.627 59.036 -0.409 RESID 833 (F): CB 38.127 38.127 37.328 0.799 RESID 833 (F): H 7.740 7.740 7.367 0.373 RESID 834 (K): N 118.759 118.759 119.967 -1.208 RESID 834 (K): HA 3.589 3.589 3.602 -0.013 RESID 834 (K): CA 59.384 59.384 58.374 1.010 RESID 834 (K): CB 32.143 32.143 31.850 0.293 RESID 834 (K): H 7.843 7.843 7.758 0.085 RESID 835 (I): N 118.537 118.537 120.089 -1.552 RESID 835 (I): HA 3.736 3.736 3.745 -0.009 RESID 835 (I): CA 63.714 63.714 64.527 -0.813 RESID 835 (I): CB 37.825 37.825 38.070 -0.245 RESID 835 (I): H 7.315 7.315 7.403 -0.088 RESID 836 (L): N 121.201 121.201 120.263 0.938 RESID 836 (L): HA 3.955 3.955 3.857 0.098 RESID 836 (L): CA 57.074 57.074 57.222 -0.148 RESID 836 (L): CB 42.415 42.415 42.045 0.369 RESID 836 (L): H 7.625 7.625 8.067 -0.442 RESID 837 (A): N 119.184 119.184 117.428 1.756 RESID 837 (A): HA 3.895 3.895 3.944 -0.049 RESID 837 (A): CA 53.301 53.301 53.641 -0.340 RESID 837 (A): CB 19.338 19.338 19.298 0.040 RESID 837 (A): H 8.099 8.099 7.669 0.430 RESID 838 (G): N 107.030 107.030 107.361 -0.331 RESID 838 (G): CA 46.918 46.918 46.344 0.574 RESID 838 (G): H 7.676 7.676 7.976 -0.300 RESID 839 (D): N 122.291 122.291 124.958 -2.667 RESID 839 (D): HA 4.477 4.477 4.859 -0.382 RESID 839 (D): CA 54.511 54.511 53.075 1.436 RESID 839 (D): CB 40.181 40.181 41.931 -1.750 RESID 839 (D): H 8.704 8.704 8.358 0.346 RESID 840 (K): N 117.582 117.582 120.232 -2.650 RESID 840 (K): HA 4.301 4.301 4.366 -0.065 RESID 840 (K): CA 55.780 55.780 56.110 -0.330 RESID 840 (K): CB 33.710 33.710 32.861 0.849 RESID 840 (K): H 7.583 7.583 7.425 0.158 RESID 841 (N): N 116.678 116.678 116.549 0.129 RESID 841 (N): HA 4.611 4.611 4.547 0.064 RESID 841 (N): CA 53.466 53.466 54.349 -0.883 RESID 841 (N): CB 39.155 39.155 38.996 0.159 RESID 841 (N): H 8.693 8.693 9.000 -0.307 RESID 842 (Y): N 112.236 112.236 113.605 -1.369 RESID 842 (Y): HA 4.986 4.986 4.829 0.157 RESID 842 (Y): CA 54.918 54.918 56.346 -1.428 RESID 842 (Y): CB 40.595 40.595 40.255 0.340 RESID 842 (Y): H 6.637 6.637 7.294 -0.657 RESID 843 (I): N 115.475 115.475 121.446 -5.971 RESID 843 (I): HA 4.792 4.792 4.614 0.178 RESID 843 (I): CA 58.957 58.957 58.418 0.539 RESID 843 (I): CB 43.009 43.009 42.952 0.057 RESID 843 (I): H 8.630 8.630 9.270 -0.640 RESID 844 (T): N 117.169 117.169 118.625 -1.456 RESID 844 (T): HA 5.370 5.370 5.228 0.142 RESID 844 (T): CA 60.177 60.177 60.337 -0.160 RESID 844 (T): CB 71.088 71.088 70.470 0.618 RESID 844 (T): H 9.330 9.330 9.285 0.045 RESID 845 (M): N 119.860 119.860 120.290 -0.430 RESID 845 (M): HA 3.824 3.824 3.973 -0.149 RESID 845 (M): CA 60.321 60.321 60.669 -0.348 RESID 845 (M): CB 33.030 33.030 32.194 0.836 RESID 845 (M): H 8.556 8.556 8.762 -0.206 RESID 846 (D): N 116.363 116.363 117.469 -1.106 RESID 846 (D): HA 4.280 4.280 4.440 -0.160 RESID 846 (D): CA 57.404 57.404 56.523 0.881 RESID 846 (D): CB 40.584 40.584 40.258 0.326 RESID 846 (D): H 8.377 8.377 8.657 -0.280 RESID 847 (E): N 120.577 120.577 118.800 1.777 RESID 847 (E): HA 3.854 3.854 4.160 -0.306 RESID 847 (E): CA 59.657 59.657 58.626 1.031 RESID 847 (E): CB 29.660 29.660 30.158 -0.498 RESID 847 (E): H 7.855 7.855 7.561 0.294 RESID 848 (L): N 118.714 118.714 119.695 -0.981 RESID 848 (L): HA 3.822 3.822 4.056 -0.234 RESID 848 (L): CA 58.725 58.725 57.679 1.046 RESID 848 (L): CB 42.457 42.457 41.900 0.557 RESID 848 (L): H 7.849 7.849 7.570 0.279 RESID 849 (R): N 113.972 113.972 115.556 -1.584 RESID 849 (R): HA 3.924 3.924 4.379 -0.455 RESID 849 (R): CA 58.595 58.595 57.755 0.840 RESID 849 (R): CB 30.100 30.100 29.608 0.492 RESID 849 (R): H 8.053 8.053 8.028 0.025 RESID 850 (R): N 118.178 118.178 119.111 -0.933 RESID 850 (R): HA 4.193 4.193 4.339 -0.146 RESID 850 (R): CA 58.245 58.245 57.973 0.272 RESID 850 (R): CB 31.120 31.120 31.138 -0.018 RESID 850 (R): H 7.743 7.743 7.607 0.136 RESID 851 (E): N 115.518 115.518 118.360 -2.842 RESID 851 (E): HA 4.350 4.350 4.265 0.085 RESID 851 (E): CA 56.886 56.886 58.213 -1.327 RESID 851 (E): CB 31.590 31.590 30.526 1.064 RESID 851 (E): H 7.596 7.596 7.834 -0.238 RESID 852 (L): N 119.148 119.148 121.721 -2.573 RESID 852 (L): HA 4.894 4.894 5.240 -0.346 RESID 852 (L): CA 52.174 52.174 50.892 1.282 RESID 852 (L): CB 42.469 42.469 41.175 1.294 RESID 852 (L): H 7.890 7.890 7.962 -0.072 RESID 853 (P): HA 4.347 4.347 4.439 -0.092 RESID 853 (P): CA 65.119 65.119 64.155 0.964 RESID 853 (P): CB 31.631 31.631 30.909 0.722 RESID 854 (P): HA 4.270 4.270 4.499 -0.229 RESID 854 (P): CA 66.336 66.336 61.795 4.541 RESID 854 (P): CB 32.256 32.256 33.195 -0.939 RESID 855 (D): N 114.865 114.865 118.733 -3.868 RESID 855 (D): HA 4.349 4.349 4.502 -0.153 RESID 855 (D): CA 56.913 56.913 57.799 -0.886 RESID 855 (D): CB 39.244 39.244 40.391 -1.147 RESID 855 (D): H 8.801 8.801 8.269 0.532 RESID 856 (Q): N 121.465 121.465 118.829 2.636 RESID 856 (Q): HA 4.199 4.199 4.286 -0.087 RESID 856 (Q): CA 58.317 58.317 59.652 -1.335 RESID 856 (Q): CB 29.247 29.247 28.178 1.069 RESID 856 (Q): H 7.472 7.472 8.529 -1.057 RESID 857 (A): N 122.805 122.805 122.582 0.223 RESID 857 (A): HA 3.799 3.799 3.902 -0.103 RESID 857 (A): CA 56.303 56.303 56.206 0.097 RESID 857 (A): CB 17.944 17.944 18.291 -0.346 RESID 857 (A): H 8.882 8.882 8.235 0.647 RESID 858 (E): N 114.094 114.094 118.819 -4.725 RESID 858 (E): HA 4.024 4.024 3.985 0.039 RESID 858 (E): CA 58.682 58.682 58.753 -0.071 RESID 858 (E): CB 28.639 28.639 28.948 -0.309 RESID 858 (E): H 8.155 8.155 7.913 0.242 RESID 859 (Y): N 120.665 120.665 122.223 -1.558 RESID 859 (Y): HA 4.084 4.084 4.123 -0.039 RESID 859 (Y): CA 61.006 61.006 60.784 0.222 RESID 859 (Y): CB 38.687 38.687 38.142 0.544 RESID 859 (Y): H 7.708 7.708 8.410 -0.702 RESID 860 (C): N 115.812 115.812 116.842 -1.030 RESID 860 (C): HA 4.158 4.158 3.246 0.912 RESID 860 (C): CA 64.254 64.254 64.001 0.253 RESID 860 (C): CB 27.304 27.304 26.808 0.496 RESID 860 (C): H 8.113 8.113 7.701 0.412 RESID 861 (I): N 120.078 120.078 119.830 0.248 RESID 861 (I): HA 3.339 3.339 3.561 -0.222 RESID 861 (I): CA 65.643 65.643 65.285 0.358 RESID 861 (I): CB 38.714 38.714 37.576 1.138 RESID 861 (I): H 8.453 8.453 7.963 0.490 RESID 862 (A): N 116.691 116.691 121.249 -4.558 RESID 862 (A): HA 4.209 4.209 4.017 0.192 RESID 862 (A): CA 53.222 53.222 54.555 -1.333 RESID 862 (A): CB 19.002 19.002 18.583 0.419 RESID 862 (A): H 7.307 7.307 8.296 -0.989 RESID 863 (R): N 117.226 117.226 114.561 2.665 RESID 863 (R): HA 4.274 4.274 4.629 -0.355 RESID 863 (R): CA 56.051 56.051 55.423 0.628 RESID 863 (R): CB 31.389 31.389 30.964 0.425 RESID 863 (R): H 7.358 7.358 7.525 -0.167 RESID 864 (M): N 117.583 117.583 118.923 -1.340 RESID 864 (M): HA 4.561 4.561 4.390 0.171 RESID 864 (M): CA 54.927 54.927 55.905 -0.978 RESID 864 (M): CB 37.418 37.418 34.105 3.313 RESID 864 (M): H 7.153 7.153 7.257 -0.104 RESID 865 (A): N 124.643 124.643 126.311 -1.668 RESID 865 (A): HA 3.866 3.866 4.635 -0.769 RESID 865 (A): CA 49.194 49.194 50.071 -0.877 RESID 865 (A): CB 18.647 18.647 18.498 0.149 RESID 865 (A): H 8.557 8.557 8.278 0.279 RESID 866 (P): HA 4.496 4.496 4.516 -0.020 RESID 866 (P): CA 62.724 62.724 62.880 -0.156 RESID 866 (P): CB 31.980 31.980 30.377 1.603 RESID 867 (Y): N 122.461 122.461 127.332 -4.871 RESID 867 (Y): HA 4.728 4.728 4.559 0.169 RESID 867 (Y): CA 57.096 57.096 57.039 0.057 RESID 867 (Y): CB 39.175 39.175 38.199 0.976 RESID 867 (Y): H 8.128 8.128 8.090 0.038 RESID 868 (T): HA 4.351 4.351 4.538 -0.187 RESID 868 (T): CA 60.271 60.271 59.552 0.719 RESID 868 (T): CB 68.737 68.737 71.401 -2.664 RESID 869 (G): CA 44.914 44.914 45.178 -0.264 RESID 870 (P): HA 4.329 4.329 4.416 -0.087 RESID 870 (P): CA 64.697 64.697 64.108 0.589 RESID 870 (P): CB 31.579 31.579 32.051 -0.472 RESID 871 (D): N 116.207 116.207 117.670 -1.463 RESID 871 (D): HA 4.604 4.604 4.765 -0.161 RESID 871 (D): CA 52.749 52.749 53.930 -1.181 RESID 871 (D): CB 38.929 38.929 41.219 -2.291 RESID 871 (D): H 9.267 9.267 8.715 0.552 RESID 872 (S): N 112.349 112.349 114.952 -2.603 RESID 872 (S): HA 3.497 3.497 4.598 -1.101 RESID 872 (S): CA 59.065 59.065 56.920 2.145 RESID 872 (S): CB 63.125 63.125 65.943 -2.818 RESID 872 (S): H 7.487 7.487 7.327 0.160 RESID 873 (V): N 113.567 113.567 114.508 -0.941 RESID 873 (V): HA 4.729 4.729 4.659 0.070 RESID 873 (V): CA 58.044 58.044 57.712 0.332 RESID 873 (V): CB 32.911 32.911 32.731 0.180 RESID 873 (V): H 6.411 6.411 8.129 -1.718 RESID 874 (P): HA 4.296 4.296 4.420 -0.124 RESID 874 (P): CA 64.335 64.335 63.758 0.577 RESID 874 (P): CB 31.515 31.515 31.925 -0.410 RESID 875 (G): N 112.118 112.118 105.961 6.157 RESID 875 (G): CA 45.557 45.557 44.514 1.043 RESID 875 (G): H 8.800 8.800 7.971 0.829 RESID 876 (A): N 120.262 120.262 123.671 -3.409 RESID 876 (A): HA 4.100 4.100 5.565 -1.465 RESID 876 (A): CA 53.073 53.073 50.390 2.683 RESID 876 (A): CB 20.508 20.508 21.587 -1.079 RESID 876 (A): H 7.762 7.762 7.487 0.275 RESID 877 (L): N 125.695 125.695 121.316 4.379 RESID 877 (L): HA 4.776 4.776 5.206 -0.430 RESID 877 (L): CA 54.269 54.269 53.710 0.559 RESID 877 (L): CB 44.799 44.799 47.090 -2.291 RESID 877 (L): H 9.595 9.595 9.374 0.221 RESID 878 (D): N 119.823 119.823 121.562 -1.739 RESID 878 (D): HA 4.879 4.879 4.551 0.328 RESID 878 (D): CA 51.997 51.997 52.357 -0.360 RESID 878 (D): CB 40.781 40.781 41.326 -0.545 RESID 878 (D): H 9.031 9.031 8.110 0.921 RESID 879 (Y): N 126.556 126.556 124.637 1.919 RESID 879 (Y): HA 4.591 4.591 4.279 0.312 RESID 879 (Y): CA 59.396 59.396 59.961 -0.565 RESID 879 (Y): CB 37.321 37.321 37.797 -0.477 RESID 879 (Y): H 7.456 7.456 8.036 -0.580 RESID 880 (M): N 119.958 119.958 114.805 5.153 RESID 880 (M): HA 4.605 4.605 4.848 -0.243 RESID 880 (M): CA 56.044 56.044 57.188 -1.144 RESID 880 (M): CB 30.101 30.101 33.381 -3.280 RESID 880 (M): H 7.627 7.627 7.586 0.041 RESID 881 (S): N 114.328 114.328 115.952 -1.624 RESID 881 (S): HA 4.471 4.471 4.625 -0.154 RESID 881 (S): CA 58.917 58.917 57.274 1.643 RESID 881 (S): CB 64.447 64.447 63.692 0.755 RESID 881 (S): H 7.726 7.726 8.123 -0.397 RESID 882 (F): N 122.735 122.735 119.563 3.172 RESID 882 (F): HA 4.722 4.722 4.464 0.258 RESID 882 (F): CA 59.231 59.231 57.621 1.610 RESID 882 (F): CB 40.285 40.285 39.300 0.985 RESID 882 (F): H 7.385 7.385 7.390 -0.005 RESID 883 (S): N 120.156 120.156 116.993 3.163 RESID 883 (S): HA 4.299 4.299 4.417 -0.118 RESID 883 (S): CA 57.280 57.280 57.833 -0.553 RESID 883 (S): CB 64.601 64.601 64.249 0.352 RESID 883 (S): H 7.472 7.472 8.449 -0.977 RESID 884 (T): N 110.683 110.683 117.643 -6.960 RESID 884 (T): HA 3.966 3.966 4.308 -0.342 RESID 884 (T): CA 63.465 63.465 62.750 0.715 RESID 884 (T): CB 68.899 68.899 68.843 0.057 RESID 884 (T): H 7.996 7.996 8.218 -0.222 RESID 885 (A): N 125.456 125.456 125.583 -0.127 RESID 885 (A): HA 4.236 4.236 4.538 -0.302 RESID 885 (A): CA 52.030 52.030 51.091 0.939 RESID 885 (A): CB 19.225 19.225 19.948 -0.723 RESID 885 (A): H 7.905 7.905 7.416 0.489 RESID 886 (L): N 120.638 120.638 125.344 -4.706 RESID 886 (L): HA 4.002 4.002 4.224 -0.222 RESID 886 (L): CA 55.462 55.462 55.004 0.458 RESID 886 (L): CB 42.265 42.265 42.717 -0.452 RESID 886 (L): H 8.079 8.079 8.567 -0.488 RESID 887 (Y): N 121.526 121.526 119.390 2.136 RESID 887 (Y): HA 4.356 4.356 4.185 0.171 RESID 887 (Y): CA 58.750 58.750 59.307 -0.557 RESID 887 (Y): CB 38.569 38.569 37.569 1.000 RESID 887 (Y): H 8.267 8.267 8.704 -0.437 RESID 888 (G): N 112.379 112.379 109.199 3.180 RESID 888 (G): CA 45.090 45.090 45.474 -0.384 RESID 888 (G): H 8.087 8.087 7.478 0.609 RESID 889 (E): N 120.255 120.255 123.858 -3.603 RESID 889 (E): HA 4.256 4.256 4.640 -0.384 RESID 889 (E): CA 56.445 56.445 55.594 0.850 RESID 889 (E): CB 30.393 30.393 29.459 0.934 RESID 889 (E): H 7.994 7.994 8.678 -0.684 RESID 890 (S): N 116.375 116.375 115.981 0.394 RESID 890 (S): HA 4.415 4.415 4.576 -0.161 RESID 890 (S): CA 58.204 58.204 58.193 0.011 RESID 890 (S): CB 63.913 63.913 64.491 -0.578 RESID 890 (S): H 8.329 8.329 7.797 0.532 RESID 891 (D): N 123.017 123.017 121.079 1.938 RESID 891 (D): HA 4.610 4.610 4.731 -0.121 RESID 891 (D): CA 54.371 54.371 54.926 -0.555 RESID 891 (D): CB 41.013 41.013 40.853 0.160 RESID 891 (D): H 8.394 8.394 8.889 -0.495 N HA C CA CB H RESID 743 (I): -0.440 0.322 ----- -1.744 0.453 -0.185 RESID 744 (S): 3.236 -0.113 ----- 0.581 0.315 0.362 RESID 745 (Q): -2.302 -0.143 ----- -0.456 -0.219 0.055 RESID 746 (E): -0.850 -0.126 ----- 1.301 -0.621 0.980 RESID 747 (Q): 0.578 -0.374 ----- -0.761 0.770 -0.644 RESID 748 (M): 3.471 -0.213 ----- -1.302 -1.456 0.207 RESID 749 (N): -0.999 0.033 ----- -0.308 -1.134 0.743 RESID 750 (E): 3.444 0.093 ----- 0.861 -0.362 -0.471 RESID 751 (F): -2.709 0.638 ----- -1.225 -1.662 0.053 RESID 752 (R): 0.088 0.207 ----- 1.419 1.359 0.947 RESID 753 (A): -1.633 -0.225 ----- 0.798 -0.019 0.234 RESID 754 (S): 0.215 0.184 ----- 2.101 0.975 0.512 RESID 755 (F): 3.408 -0.276 ----- 3.138 1.747 0.928 RESID 756 (N): -0.148 0.345 ----- 3.039 -0.251 0.820 RESID 757 (H): -0.881 -0.170 ----- 0.656 -0.011 0.812 RESID 758 (F): -3.201 -0.346 ----- 2.806 -1.572 0.105 RESID 759 (D): -0.664 0.041 ----- -2.636 -2.600 -0.423 RESID 760 (R): -1.004 -0.302 ----- -0.290 -0.365 -0.593 RESID 761 (D): -0.741 -0.256 ----- -1.767 -1.631 -0.478 RESID 762 (H): -3.137 0.008 ----- -0.136 -2.248 -0.345 RESID 763 (S): 1.665 0.009 ----- 0.458 0.721 0.526 RESID 764 (G): 5.722 ----- ----- -0.049 ----- 2.349 RESID 765 (T): -3.634 -0.426 ----- -2.185 1.476 -0.490 RESID 766 (L): -0.244 0.119 ----- -1.372 -0.589 0.389 RESID 767 (G): 0.153 ----- ----- 0.353 ----- 0.029 RESID 768 (P): ----- -0.198 ----- 0.904 -0.067 ----- RESID 769 (E): -1.709 -0.152 ----- 1.305 -0.397 -0.390 RESID 770 (E): 3.217 0.048 ----- 0.100 1.419 -0.583 RESID 771 (F): -4.497 0.080 ----- -2.052 -0.654 0.131 RESID 772 (K): 1.351 -0.387 ----- 2.337 1.104 0.477 RESID 773 (A): -2.009 -0.116 ----- 1.214 -1.286 -0.319 RESID 774 (C): 1.973 -0.680 ----- -0.772 -0.046 -0.231 RESID 775 (L): 0.785 0.178 ----- 1.700 0.041 0.724 RESID 776 (I): 2.209 1.380 ----- 0.986 0.926 1.621 RESID 777 (S): 4.457 0.088 ----- 1.395 0.146 0.484 RESID 778 (L): 3.477 0.032 ----- 1.205 0.205 0.476 RESID 779 (G): -1.084 ----- ----- 0.224 ----- 0.592 RESID 780 (Y): 1.099 -0.445 ----- 4.221 -0.295 0.579 RESID 781 (D): 5.753 -0.048 ----- -0.731 -0.429 -0.133 RESID 782 (I): 9.779 -0.131 ----- -0.005 -4.066 0.440 RESID 783 (G): 5.295 ----- ----- 0.309 ----- -0.079 RESID 784 (N): 0.813 0.078 ----- -0.825 -1.568 -0.115 RESID 785 (D): -0.269 0.136 ----- -1.245 -1.282 0.438 RESID 786 (P): ----- 0.058 ----- 0.892 -0.145 ----- RESID 787 (Q): -0.381 -0.145 ----- 0.913 -0.059 -0.220 RESID 788 (G): 4.460 ----- ----- 0.666 ----- 0.149 RESID 789 (E): -0.299 -0.070 ----- -0.346 -0.053 -0.160 RESID 790 (A): 0.624 0.034 ----- -0.202 -0.675 0.477 RESID 791 (E): 3.490 0.550 ----- -0.462 -0.484 0.519 RESID 792 (F): -1.669 -0.176 ----- 0.575 0.046 -0.132 RESID 793 (A): -1.897 0.464 ----- 0.382 -0.285 0.392 RESID 794 (R): 1.569 -0.109 ----- 0.453 -0.001 0.181 RESID 795 (I): 0.959 -0.366 ----- 0.630 -0.015 -0.156 RESID 796 (M): 0.235 0.221 ----- -1.685 -1.642 0.384 RESID 797 (S): 1.242 -0.172 ----- 1.203 -0.522 0.180 RESID 798 (I): 4.305 -0.372 ----- 0.833 -0.064 -0.370 RESID 799 (V): -2.277 0.166 ----- 1.856 1.553 -0.260 RESID 800 (D): -0.935 0.124 ----- 1.557 -0.320 0.662 RESID 801 (P): ----- -0.100 ----- 0.784 -0.316 ----- RESID 802 (N): -0.646 0.001 ----- 0.080 -1.705 1.293 RESID 803 (R): 1.162 -0.340 ----- -0.138 -1.122 0.064 RESID 804 (L): 6.766 -0.562 ----- 1.839 0.892 2.435 RESID 805 (G): 2.947 ----- ----- -0.834 ----- 2.298 RESID 806 (V): -5.532 0.241 ----- -1.653 1.683 -0.250 RESID 807 (V): -0.572 -0.246 ----- 0.337 0.607 0.114 RESID 808 (T): -0.786 -0.095 ----- 1.932 -0.676 0.288 RESID 809 (F): 3.269 -0.846 ----- 0.395 0.647 1.157 RESID 810 (Q): 0.129 -0.619 ----- 0.803 -0.374 0.736 RESID 811 (A): -0.614 -0.103 ----- 1.219 0.233 -0.043 RESID 812 (F): 0.964 -0.417 ----- -0.307 0.918 0.064 RESID 813 (I): -0.529 -0.828 ----- 0.654 -0.140 0.486 RESID 814 (D): 2.903 -0.139 ----- -0.223 -0.582 0.354 RESID 815 (F): 0.451 -0.288 ----- 0.595 0.067 0.023 RESID 816 (M): -2.204 -0.248 ----- -1.452 -1.419 0.367 RESID 817 (S): 0.524 -0.155 ----- -0.088 0.116 -0.318 RESID 818 (R): 1.435 0.014 ----- -0.491 0.458 -0.425 RESID 819 (E): 2.022 -0.000 ----- -1.234 1.532 0.469 RESID 820 (T): 3.202 0.269 ----- -0.038 0.981 0.386 RESID 821 (A): 3.012 -0.241 ----- 1.614 -1.806 0.792 RESID 822 (D): -1.046 0.018 ----- -0.835 -0.413 -0.055 RESID 823 (T): -0.081 -0.480 ----- 1.701 -2.893 -0.236 RESID 824 (D): 3.176 0.089 ----- -1.496 0.234 -0.488 RESID 825 (T): 2.122 -0.031 ----- -1.509 0.863 -0.420 RESID 826 (A): 0.294 0.088 ----- 0.234 0.536 0.179 RESID 827 (D): 0.072 0.057 ----- -1.047 -0.480 0.460 RESID 828 (Q): 2.785 -0.011 ----- -0.382 -0.408 0.372 RESID 829 (V): -0.362 -0.244 ----- 0.722 -0.394 0.604 RESID 830 (M): 1.754 0.573 ----- 0.100 0.254 0.165 RESID 831 (A): -0.925 0.046 ----- -0.174 0.280 0.372 RESID 832 (S): -1.400 0.084 ----- -0.444 -0.048 0.037 RESID 833 (F): 0.689 -0.403 ----- -0.409 0.799 0.373 RESID 834 (K): -1.208 -0.013 ----- 1.010 0.293 0.085 RESID 835 (I): -1.552 -0.009 ----- -0.813 -0.245 -0.088 RESID 836 (L): 0.938 0.098 ----- -0.148 0.369 -0.442 RESID 837 (A): 1.756 -0.049 ----- -0.340 0.040 0.430 RESID 838 (G): -0.331 ----- ----- 0.574 ----- -0.300 RESID 839 (D): -2.667 -0.382 ----- 1.436 -1.750 0.346 RESID 840 (K): -2.650 -0.065 ----- -0.330 0.849 0.158 RESID 841 (N): 0.129 0.064 ----- -0.883 0.159 -0.307 RESID 842 (Y): -1.369 0.157 ----- -1.428 0.340 -0.657 RESID 843 (I): -5.971 0.178 ----- 0.539 0.057 -0.640 RESID 844 (T): -1.456 0.142 ----- -0.160 0.618 0.045 RESID 845 (M): -0.430 -0.149 ----- -0.348 0.836 -0.206 RESID 846 (D): -1.106 -0.160 ----- 0.881 0.326 -0.280 RESID 847 (E): 1.777 -0.306 ----- 1.031 -0.498 0.294 RESID 848 (L): -0.981 -0.234 ----- 1.046 0.557 0.279 RESID 849 (R): -1.584 -0.455 ----- 0.840 0.492 0.025 RESID 850 (R): -0.933 -0.146 ----- 0.272 -0.018 0.136 RESID 851 (E): -2.842 0.085 ----- -1.327 1.064 -0.238 RESID 852 (L): -2.573 -0.346 ----- 1.282 1.294 -0.072 RESID 853 (P): ----- -0.092 ----- 0.964 0.722 ----- RESID 854 (P): ----- -0.229 ----- 4.541 -0.939 ----- RESID 855 (D): -3.868 -0.153 ----- -0.886 -1.147 0.532 RESID 856 (Q): 2.636 -0.087 ----- -1.335 1.069 -1.057 RESID 857 (A): 0.223 -0.103 ----- 0.097 -0.346 0.647 RESID 858 (E): -4.725 0.039 ----- -0.071 -0.309 0.242 RESID 859 (Y): -1.558 -0.039 ----- 0.222 0.544 -0.702 RESID 860 (C): -1.030 0.912 ----- 0.253 0.496 0.412 RESID 861 (I): 0.248 -0.222 ----- 0.358 1.138 0.490 RESID 862 (A): -4.558 0.192 ----- -1.333 0.419 -0.989 RESID 863 (R): 2.665 -0.355 ----- 0.628 0.425 -0.167 RESID 864 (M): -1.340 0.171 ----- -0.978 3.313 -0.104 RESID 865 (A): -1.668 -0.769 ----- -0.877 0.149 0.279 RESID 866 (P): ----- -0.020 ----- -0.156 1.603 ----- RESID 867 (Y): -4.871 0.169 ----- 0.057 0.976 0.038 RESID 868 (T): ----- -0.187 ----- 0.719 -2.664 ----- RESID 869 (G): ----- ----- ----- -0.264 ----- ----- RESID 870 (P): ----- -0.087 ----- 0.589 -0.472 ----- RESID 871 (D): -1.463 -0.161 ----- -1.181 -2.291 0.552 RESID 872 (S): -2.603 -1.101 ----- 2.145 -2.818 0.160 RESID 873 (V): -0.941 0.070 ----- 0.332 0.180 -1.718 RESID 874 (P): ----- -0.124 ----- 0.577 -0.410 ----- RESID 875 (G): 6.157 ----- ----- 1.043 ----- 0.829 RESID 876 (A): -3.409 -1.465 ----- 2.683 -1.079 0.275 RESID 877 (L): 4.379 -0.430 ----- 0.559 -2.291 0.221 RESID 878 (D): -1.739 0.328 ----- -0.360 -0.545 0.921 RESID 879 (Y): 1.919 0.312 ----- -0.565 -0.477 -0.580 RESID 880 (M): 5.153 -0.243 ----- -1.144 -3.280 0.041 RESID 881 (S): -1.624 -0.154 ----- 1.643 0.755 -0.397 RESID 882 (F): 3.172 0.258 ----- 1.610 0.985 -0.005 RESID 883 (S): 3.163 -0.118 ----- -0.553 0.352 -0.977 RESID 884 (T): -6.960 -0.342 ----- 0.715 0.057 -0.222 RESID 885 (A): -0.127 -0.302 ----- 0.939 -0.723 0.489 RESID 886 (L): -4.706 -0.222 ----- 0.458 -0.452 -0.488 RESID 887 (Y): 2.136 0.171 ----- -0.557 1.000 -0.437 RESID 888 (G): 3.180 ----- ----- -0.384 ----- 0.609 RESID 889 (E): -3.603 -0.384 ----- 0.850 0.934 -0.684 RESID 890 (S): 0.394 -0.161 ----- 0.011 -0.578 0.532 RESID 891 (D): 1.938 -0.121 ----- -0.555 0.160 -0.495 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 139 Average Difference: -0.201 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 160 Average Difference: 0.058 +/- 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: 1.208 ppm Count: 150 Average Difference: -0.234 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 140 Average Difference: 0.127 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 139 Average Difference: -0.149 +/- 0.599 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.754 -0.229 RESID 742 (S): CA 58.148 58.148 56.666 1.482 RESID 742 (S): CB 63.791 63.791 65.453 -1.662 RESID 743 (I): N 122.172 122.172 125.811 -3.639 RESID 743 (I): HA 4.362 4.362 4.135 0.227 RESID 743 (I): CA 60.421 60.421 61.935 -1.514 RESID 743 (I): CB 39.166 39.166 39.109 0.057 RESID 743 (I): H 8.132 8.132 8.069 0.063 RESID 744 (S): N 123.144 123.144 119.888 3.256 RESID 744 (S): HA 4.449 4.449 4.631 -0.182 RESID 744 (S): CA 57.463 57.463 56.352 1.111 RESID 744 (S): CB 65.219 65.219 64.754 0.465 RESID 744 (S): H 8.848 8.848 8.521 0.327 RESID 745 (Q): N 121.619 121.619 124.335 -2.716 RESID 745 (Q): HA 3.952 3.952 4.093 -0.141 RESID 745 (Q): CA 58.768 58.768 59.234 -0.466 RESID 745 (Q): CB 28.512 28.512 28.739 -0.227 RESID 745 (Q): H 9.042 9.042 8.998 0.044 RESID 746 (E): N 118.648 118.648 119.639 -0.991 RESID 746 (E): HA 4.004 4.004 4.098 -0.094 RESID 746 (E): CA 60.223 60.223 59.021 1.202 RESID 746 (E): CB 28.854 28.854 29.409 -0.555 RESID 746 (E): H 8.721 8.721 7.771 0.950 RESID 747 (Q): N 120.463 120.463 119.759 0.704 RESID 747 (Q): HA 3.766 3.766 4.144 -0.378 RESID 747 (Q): CA 58.306 58.306 59.046 -0.740 RESID 747 (Q): CB 28.948 28.948 28.214 0.734 RESID 747 (Q): H 7.838 7.838 8.468 -0.630 RESID 748 (M): N 119.252 119.252 115.273 3.979 RESID 748 (M): HA 4.200 4.200 4.510 -0.310 RESID 748 (M): CA 58.096 58.096 59.035 -0.939 RESID 748 (M): CB 30.900 30.900 32.331 -1.431 RESID 748 (M): H 8.473 8.473 8.219 0.254 RESID 749 (N): N 117.740 117.740 118.849 -1.109 RESID 749 (N): HA 4.474 4.474 4.504 -0.030 RESID 749 (N): CA 55.795 55.795 56.031 -0.236 RESID 749 (N): CB 37.413 37.413 38.939 -1.526 RESID 749 (N): H 8.334 8.334 7.865 0.469 RESID 750 (E): N 122.848 122.848 120.288 2.560 RESID 750 (E): HA 4.204 4.204 4.169 0.035 RESID 750 (E): CA 59.341 59.341 58.657 0.684 RESID 750 (E): CB 29.184 29.184 29.250 -0.066 RESID 750 (E): H 7.838 7.838 8.410 -0.572 RESID 751 (F): N 120.177 120.177 122.524 -2.347 RESID 751 (F): HA 5.021 5.021 4.413 0.608 RESID 751 (F): CA 58.353 58.353 59.596 -1.243 RESID 751 (F): CB 37.797 37.797 39.568 -1.771 RESID 751 (F): H 8.785 8.785 8.582 0.203 RESID 752 (R): N 120.528 120.528 120.265 0.263 RESID 752 (R): HA 4.160 4.160 3.989 0.171 RESID 752 (R): CA 59.704 59.704 58.282 1.422 RESID 752 (R): CB 29.968 29.968 28.528 1.440 RESID 752 (R): H 9.016 9.016 7.994 1.022 RESID 753 (A): N 121.112 121.112 122.437 -1.325 RESID 753 (A): HA 4.245 4.245 4.451 -0.206 RESID 753 (A): CA 55.331 55.331 54.499 0.832 RESID 753 (A): CB 17.823 17.823 17.838 -0.015 RESID 753 (A): H 8.100 8.100 8.089 0.011 RESID 754 (S): N 115.589 115.589 115.042 0.547 RESID 754 (S): HA 4.452 4.452 4.206 0.246 RESID 754 (S): CA 62.675 62.675 59.897 2.778 RESID 754 (S): CB 63.359 63.359 62.649 0.710 RESID 754 (S): H 8.391 8.391 7.822 0.569 RESID 755 (F): N 121.886 121.886 118.540 3.346 RESID 755 (F): HA 3.642 3.642 3.893 -0.251 RESID 755 (F): CA 61.964 61.964 58.806 3.158 RESID 755 (F): CB 39.822 39.822 38.520 1.302 RESID 755 (F): H 8.675 8.675 7.610 1.065 RESID 756 (N): N 113.618 113.618 113.100 0.518 RESID 756 (N): HA 4.427 4.427 4.110 0.317 RESID 756 (N): CA 55.611 55.611 52.296 3.315 RESID 756 (N): CB 37.838 37.838 38.905 -1.067 RESID 756 (N): H 8.593 8.593 7.608 0.985 RESID 757 (H): N 119.679 119.679 120.999 -1.320 RESID 757 (H): HA 4.079 4.079 4.263 -0.184 RESID 757 (H): CA 59.344 59.344 58.477 0.867 RESID 757 (H): CB 29.889 29.889 30.113 -0.224 RESID 757 (H): H 8.139 8.139 7.529 0.610 RESID 758 (F): N 113.051 113.051 116.759 -3.708 RESID 758 (F): HA 4.061 4.061 4.408 -0.347 RESID 758 (F): CA 60.697 60.697 58.102 2.595 RESID 758 (F): CB 38.735 38.735 40.331 -1.596 RESID 758 (F): H 7.585 7.585 7.471 0.114 RESID 759 (D): N 120.916 120.916 121.652 -0.736 RESID 759 (D): HA 4.509 4.509 4.479 0.030 RESID 759 (D): CA 52.171 52.171 54.941 -2.770 RESID 759 (D): CB 38.009 38.009 40.823 -2.814 RESID 759 (D): H 7.423 7.423 8.052 -0.629 RESID 760 (R): N 124.819 124.819 125.792 -0.973 RESID 760 (R): HA 3.768 3.768 4.080 -0.312 RESID 760 (R): CA 58.275 58.275 58.810 -0.535 RESID 760 (R): CB 30.249 30.249 30.593 -0.344 RESID 760 (R): H 7.781 7.781 8.356 -0.575 RESID 761 (D): N 113.673 113.673 113.835 -0.162 RESID 761 (D): HA 4.483 4.483 4.709 -0.226 RESID 761 (D): CA 51.977 51.977 53.586 -1.609 RESID 761 (D): CB 39.522 39.522 40.839 -1.317 RESID 761 (D): H 7.821 7.821 8.092 -0.271 RESID 762 (H): N 114.966 114.966 116.576 -1.610 RESID 762 (H): HA 4.161 4.161 4.233 -0.072 RESID 762 (H): CA 56.618 56.618 57.005 -0.388 RESID 762 (H): CB 26.380 26.380 28.921 -2.541 RESID 762 (H): H 7.744 7.744 7.902 -0.158 RESID 763 (S): N 115.077 115.077 113.884 1.193 RESID 763 (S): HA 4.336 4.336 4.356 -0.020 RESID 763 (S): CA 59.860 59.860 59.882 -0.022 RESID 763 (S): CB 65.192 65.192 64.030 1.162 RESID 763 (S): H 8.726 8.726 8.721 0.005 RESID 764 (G): N 116.915 116.915 110.500 6.415 RESID 764 (G): CA 45.449 45.449 45.428 0.021 RESID 764 (G): H 11.017 11.017 8.822 2.195 RESID 765 (T): N 107.334 107.334 110.089 -2.755 RESID 765 (T): HA 4.829 4.829 5.236 -0.407 RESID 765 (T): CA 58.759 58.759 60.128 -1.369 RESID 765 (T): CB 73.383 73.383 72.160 1.223 RESID 765 (T): H 7.693 7.693 7.942 -0.249 RESID 766 (L): N 124.664 124.664 124.112 0.552 RESID 766 (L): HA 4.900 4.900 4.682 0.218 RESID 766 (L): CA 52.339 52.339 53.741 -1.402 RESID 766 (L): CB 42.339 42.339 42.886 -0.548 RESID 766 (L): H 9.209 9.209 8.830 0.379 RESID 767 (G): N 112.024 112.024 112.270 -0.246 RESID 767 (G): CA 44.123 44.123 43.901 0.222 RESID 767 (G): H 8.910 8.910 8.938 -0.028 RESID 768 (P): HA 4.318 4.318 4.539 -0.221 RESID 768 (P): CA 67.127 67.127 66.162 0.965 RESID 768 (P): CB 32.029 32.029 32.030 -0.001 RESID 769 (E): N 115.246 115.246 118.464 -3.218 RESID 769 (E): HA 3.971 3.971 4.144 -0.173 RESID 769 (E): CA 59.621 59.621 58.802 0.819 RESID 769 (E): CB 28.628 28.628 29.043 -0.415 RESID 769 (E): H 8.622 8.622 9.071 -0.449 RESID 770 (E): N 121.127 121.127 118.701 2.426 RESID 770 (E): HA 4.272 4.272 4.225 0.047 RESID 770 (E): CA 58.497 58.497 58.947 -0.450 RESID 770 (E): CB 31.372 31.372 29.985 1.387 RESID 770 (E): H 7.493 7.493 7.858 -0.365 RESID 771 (F): N 117.688 117.688 121.925 -4.237 RESID 771 (F): HA 4.355 4.355 4.283 0.072 RESID 771 (F): CA 58.625 58.625 60.615 -1.990 RESID 771 (F): CB 38.810 38.810 39.446 -0.636 RESID 771 (F): H 9.110 9.110 8.913 0.197 RESID 772 (K): N 119.789 119.789 118.528 1.261 RESID 772 (K): HA 3.313 3.313 3.680 -0.367 RESID 772 (K): CA 60.672 60.672 58.519 2.153 RESID 772 (K): CB 31.979 31.979 30.944 1.035 RESID 772 (K): H 8.594 8.594 8.174 0.420 RESID 773 (A): N 118.461 118.461 120.600 -2.139 RESID 773 (A): HA 3.881 3.881 4.002 -0.121 RESID 773 (A): CA 55.013 55.013 53.798 1.215 RESID 773 (A): CB 17.629 17.629 18.893 -1.264 RESID 773 (A): H 7.231 7.231 7.542 -0.311 RESID 774 (C): N 120.913 120.913 119.333 1.580 RESID 774 (C): HA 2.435 2.435 2.828 -0.393 RESID 774 (C): CA 61.174 61.174 61.451 -0.277 RESID 774 (C): CB 26.215 26.215 26.331 -0.116 RESID 774 (C): H 7.498 7.498 7.514 -0.016 RESID 775 (L): N 119.201 119.201 118.502 0.699 RESID 775 (L): HA 3.766 3.766 3.541 0.225 RESID 775 (L): CA 57.932 57.932 56.380 1.552 RESID 775 (L): CB 40.950 40.950 40.989 -0.038 RESID 775 (L): H 8.372 8.372 7.474 0.898 RESID 776 (I): N 121.051 121.051 118.224 2.827 RESID 776 (I): HA 4.090 4.090 2.457 1.633 RESID 776 (I): CA 65.244 65.244 64.245 0.999 RESID 776 (I): CB 37.991 37.991 37.154 0.837 RESID 776 (I): H 8.358 8.358 6.686 1.672 RESID 777 (S): N 119.109 119.109 113.375 5.734 RESID 777 (S): HA 4.291 4.291 4.209 0.082 RESID 777 (S): CA 61.725 61.725 60.168 1.557 RESID 777 (S): CB 62.995 62.995 63.147 -0.152 RESID 777 (S): H 7.822 7.822 7.418 0.404 RESID 778 (L): N 121.208 121.208 117.468 3.740 RESID 778 (L): HA 4.506 4.506 4.364 0.142 RESID 778 (L): CA 54.999 54.999 53.490 1.508 RESID 778 (L): CB 42.670 42.670 42.017 0.653 RESID 778 (L): H 7.671 7.671 6.963 0.708 RESID 779 (G): N 106.232 106.232 106.446 -0.214 RESID 779 (G): CA 45.287 45.287 45.039 0.248 RESID 779 (G): H 7.897 7.897 7.228 0.669 RESID 780 (Y): N 120.772 120.772 119.435 1.337 RESID 780 (Y): HA 4.142 4.142 4.471 -0.329 RESID 780 (Y): CA 59.231 59.231 55.043 4.188 RESID 780 (Y): CB 38.341 38.341 38.435 -0.094 RESID 780 (Y): H 8.072 8.072 7.443 0.629 RESID 781 (D): N 124.304 124.304 117.556 6.748 RESID 781 (D): HA 4.665 4.665 4.721 -0.056 RESID 781 (D): CA 53.148 53.148 53.415 -0.267 RESID 781 (D): CB 39.804 39.804 40.432 -0.628 RESID 781 (D): H 8.862 8.862 9.104 -0.242 RESID 782 (I): N 122.271 122.271 113.029 9.242 RESID 782 (I): HA 4.341 4.341 4.418 -0.077 RESID 782 (I): CA 58.992 58.992 59.046 -0.054 RESID 782 (I): CB 37.907 37.907 40.526 -2.619 RESID 782 (I): H 7.344 7.344 6.950 0.394 RESID 783 (G): N 112.322 112.322 106.407 5.915 RESID 783 (G): CA 44.523 44.523 44.175 0.348 RESID 783 (G): H 8.122 8.122 8.136 -0.014 RESID 784 (N): N 118.727 118.727 117.533 1.194 RESID 784 (N): HA 4.882 4.882 4.621 0.261 RESID 784 (N): CA 52.098 52.098 52.610 -0.512 RESID 784 (N): CB 37.424 37.424 38.734 -1.310 RESID 784 (N): H 8.452 8.452 8.592 -0.140 RESID 785 (D): N 119.826 119.826 120.052 -0.226 RESID 785 (D): HA 4.778 4.778 4.714 0.064 RESID 785 (D): CA 52.164 52.164 52.661 -0.497 RESID 785 (D): CB 39.657 39.657 41.066 -1.409 RESID 785 (D): H 8.145 8.145 7.647 0.498 RESID 786 (P): HA 4.271 4.271 4.488 -0.217 RESID 786 (P): CA 66.265 66.265 65.184 1.081 RESID 786 (P): CB 32.011 32.011 32.336 -0.325 RESID 787 (Q): N 118.097 118.097 117.785 0.312 RESID 787 (Q): HA 4.141 4.141 4.153 -0.012 RESID 787 (Q): CA 59.115 59.115 58.546 0.569 RESID 787 (Q): CB 27.732 27.732 27.543 0.190 RESID 787 (Q): H 8.409 8.409 8.566 -0.157 RESID 788 (G): N 113.421 113.421 108.650 4.771 RESID 788 (G): CA 47.317 47.317 46.709 0.608 RESID 788 (G): H 8.644 8.644 8.415 0.229 RESID 789 (E): N 121.223 121.223 121.861 -0.638 RESID 789 (E): HA 4.148 4.148 4.184 -0.036 RESID 789 (E): CA 59.344 59.344 59.141 0.204 RESID 789 (E): CB 29.435 29.435 29.691 -0.256 RESID 789 (E): H 8.514 8.514 8.758 -0.244 RESID 790 (A): N 122.879 122.879 122.524 0.355 RESID 790 (A): HA 4.247 4.247 4.192 0.055 RESID 790 (A): CA 54.907 54.907 55.129 -0.222 RESID 790 (A): CB 17.780 17.780 18.321 -0.541 RESID 790 (A): H 8.024 8.024 7.549 0.475 RESID 791 (E): N 122.622 122.622 119.072 3.550 RESID 791 (E): HA 4.687 4.687 4.095 0.592 RESID 791 (E): CA 58.134 58.134 58.715 -0.581 RESID 791 (E): CB 29.061 29.061 29.485 -0.424 RESID 791 (E): H 8.280 8.280 7.835 0.445 RESID 792 (F): N 119.949 119.949 121.500 -1.551 RESID 792 (F): HA 4.038 4.038 4.215 -0.177 RESID 792 (F): CA 61.812 61.812 61.159 0.653 RESID 792 (F): CB 38.598 38.598 38.642 -0.044 RESID 792 (F): H 8.722 8.722 8.782 -0.060 RESID 793 (A): N 119.652 119.652 121.771 -2.119 RESID 793 (A): HA 3.854 3.854 3.371 0.483 RESID 793 (A): CA 54.902 54.902 54.625 0.277 RESID 793 (A): CB 17.628 17.628 17.886 -0.258 RESID 793 (A): H 8.163 8.163 8.087 0.076 RESID 794 (R): N 121.092 121.092 119.298 1.794 RESID 794 (R): HA 3.910 3.910 3.979 -0.069 RESID 794 (R): CA 59.471 59.471 59.215 0.256 RESID 794 (R): CB 30.092 30.092 30.209 -0.117 RESID 794 (R): H 8.034 8.034 7.743 0.291 RESID 795 (I): N 121.394 121.394 120.330 1.064 RESID 795 (I): HA 3.388 3.388 3.700 -0.312 RESID 795 (I): CA 65.848 65.848 65.335 0.513 RESID 795 (I): CB 38.209 38.209 38.209 0.000 RESID 795 (I): H 8.049 8.049 7.811 0.238 RESID 796 (M): N 119.012 119.012 118.472 0.540 RESID 796 (M): HA 4.155 4.155 3.896 0.259 RESID 796 (M): CA 56.470 56.470 57.937 -1.467 RESID 796 (M): CB 29.892 29.892 31.371 -1.479 RESID 796 (M): H 8.589 8.589 8.214 0.375 RESID 797 (S): N 114.132 114.132 112.544 1.588 RESID 797 (S): HA 4.097 4.097 4.282 -0.185 RESID 797 (S): CA 61.231 61.231 60.481 0.750 RESID 797 (S): CB 62.895 62.895 63.752 -0.857 RESID 797 (S): H 7.732 7.732 7.576 0.156 RESID 798 (I): N 120.873 120.873 115.740 5.133 RESID 798 (I): HA 3.818 3.818 4.131 -0.313 RESID 798 (I): CA 63.875 63.875 63.069 0.805 RESID 798 (I): CB 38.863 38.863 38.513 0.350 RESID 798 (I): H 7.352 7.352 7.679 -0.327 RESID 799 (V): N 110.552 110.552 112.539 -1.987 RESID 799 (V): HA 4.243 4.243 4.028 0.215 RESID 799 (V): CA 62.616 62.616 61.241 1.375 RESID 799 (V): CB 32.416 32.416 31.322 1.094 RESID 799 (V): H 7.648 7.648 7.767 -0.119 RESID 800 (D): N 119.435 119.435 119.650 -0.215 RESID 800 (D): HA 5.225 5.225 5.095 0.130 RESID 800 (D): CA 51.715 51.715 49.869 1.846 RESID 800 (D): CB 41.086 41.086 41.453 -0.367 RESID 800 (D): H 8.074 8.074 7.613 0.461 RESID 801 (P): HA 4.331 4.331 4.404 -0.073 RESID 801 (P): CA 64.819 64.819 63.798 1.021 RESID 801 (P): CB 31.689 31.689 31.971 -0.282 RESID 802 (N): N 115.164 115.164 116.297 -1.133 RESID 802 (N): HA 4.760 4.760 4.709 0.051 RESID 802 (N): CA 52.998 52.998 52.735 0.263 RESID 802 (N): CB 37.952 37.952 39.708 -1.756 RESID 802 (N): H 8.949 8.949 7.626 1.323 RESID 803 (R): N 117.446 117.446 116.085 1.361 RESID 803 (R): HA 3.830 3.830 4.235 -0.405 RESID 803 (R): CA 56.888 56.888 56.938 -0.049 RESID 803 (R): CB 26.354 26.354 27.170 -0.816 RESID 803 (R): H 7.958 7.958 7.942 0.016 RESID 804 (L): N 123.307 123.307 116.553 6.754 RESID 804 (L): HA 4.156 4.156 4.714 -0.558 RESID 804 (L): CA 56.373 56.373 54.275 2.098 RESID 804 (L): CB 42.930 42.930 41.672 1.258 RESID 804 (L): H 10.591 10.591 8.215 2.376 RESID 805 (G): N 110.516 110.516 107.457 3.059 RESID 805 (G): CA 44.944 44.944 45.781 -0.837 RESID 805 (G): H 11.001 11.001 8.482 2.519 RESID 806 (V): N 109.840 109.840 115.301 -5.461 RESID 806 (V): HA 4.571 4.571 4.409 0.162 RESID 806 (V): CA 58.566 58.566 59.525 -0.959 RESID 806 (V): CB 36.853 36.853 34.508 2.345 RESID 806 (V): H 6.831 6.831 7.105 -0.274 RESID 807 (V): N 122.184 122.184 122.110 0.074 RESID 807 (V): HA 4.167 4.167 4.350 -0.183 RESID 807 (V): CA 61.644 61.644 60.778 0.866 RESID 807 (V): CB 32.383 32.383 32.134 0.249 RESID 807 (V): H 9.007 9.007 8.818 0.189 RESID 808 (T): N 117.391 117.391 118.141 -0.750 RESID 808 (T): HA 4.593 4.593 4.705 -0.112 RESID 808 (T): CA 60.615 60.615 58.731 1.884 RESID 808 (T): CB 70.695 70.695 71.302 -0.607 RESID 808 (T): H 7.925 7.925 7.736 0.189 RESID 809 (F): N 122.236 122.236 118.850 3.386 RESID 809 (F): HA 3.640 3.640 4.482 -0.842 RESID 809 (F): CA 61.749 61.749 61.422 0.327 RESID 809 (F): CB 38.177 38.177 37.569 0.608 RESID 809 (F): H 9.349 9.349 8.283 1.066 RESID 810 (Q): N 116.788 116.788 116.710 0.078 RESID 810 (Q): HA 3.598 3.598 4.207 -0.609 RESID 810 (Q): CA 58.582 58.582 57.867 0.715 RESID 810 (Q): CB 28.199 28.199 28.489 -0.290 RESID 810 (Q): H 8.572 8.572 7.709 0.863 RESID 811 (A): N 121.208 121.208 122.136 -0.928 RESID 811 (A): HA 4.119 4.119 4.165 -0.047 RESID 811 (A): CA 54.911 54.911 53.826 1.085 RESID 811 (A): CB 19.265 19.265 18.761 0.504 RESID 811 (A): H 7.667 7.667 7.655 0.012 RESID 812 (F): N 119.805 119.805 118.688 1.117 RESID 812 (F): HA 3.980 3.980 4.397 -0.417 RESID 812 (F): CA 61.740 61.740 62.049 -0.309 RESID 812 (F): CB 39.670 39.670 38.727 0.943 RESID 812 (F): H 8.400 8.400 8.314 0.086 RESID 813 (I): N 118.098 118.098 118.658 -0.560 RESID 813 (I): HA 3.146 3.146 3.962 -0.816 RESID 813 (I): CA 63.299 63.299 62.596 0.703 RESID 813 (I): CB 36.202 36.202 36.323 -0.121 RESID 813 (I): H 8.364 8.364 7.886 0.478 RESID 814 (D): N 123.528 123.528 120.654 2.874 RESID 814 (D): HA 4.196 4.196 4.326 -0.130 RESID 814 (D): CA 57.680 57.680 57.793 -0.113 RESID 814 (D): CB 40.236 40.236 40.793 -0.557 RESID 814 (D): H 8.221 8.221 7.930 0.291 RESID 815 (F): N 120.584 120.584 119.763 0.821 RESID 815 (F): HA 4.129 4.129 4.386 -0.257 RESID 815 (F): CA 61.084 61.084 60.561 0.523 RESID 815 (F): CB 39.698 39.698 39.615 0.083 RESID 815 (F): H 7.887 7.887 7.843 0.044 RESID 816 (M): N 116.960 116.960 119.725 -2.765 RESID 816 (M): HA 3.782 3.782 4.039 -0.257 RESID 816 (M): CA 55.662 55.662 57.157 -1.495 RESID 816 (M): CB 30.033 30.033 31.472 -1.439 RESID 816 (M): H 8.372 8.372 8.111 0.261 RESID 817 (S): N 114.277 114.277 112.361 1.916 RESID 817 (S): HA 4.194 4.194 4.349 -0.155 RESID 817 (S): CA 60.521 60.521 60.217 0.304 RESID 817 (S): CB 63.185 63.185 63.414 -0.229 RESID 817 (S): H 8.074 8.074 8.296 -0.222 RESID 818 (R): N 121.493 121.493 120.840 0.653 RESID 818 (R): HA 4.124 4.124 4.162 -0.038 RESID 818 (R): CA 57.684 57.684 58.380 -0.696 RESID 818 (R): CB 30.315 30.315 29.806 0.509 RESID 818 (R): H 7.288 7.288 8.072 -0.784 RESID 819 (E): N 119.737 119.737 118.930 0.807 RESID 819 (E): HA 4.101 4.101 4.129 -0.028 RESID 819 (E): CA 57.066 57.066 58.362 -1.296 RESID 819 (E): CB 30.491 30.491 29.214 1.277 RESID 819 (E): H 8.045 8.045 7.667 0.378 RESID 820 (T): N 112.128 112.128 110.592 1.536 RESID 820 (T): HA 4.280 4.280 4.149 0.131 RESID 820 (T): CA 62.055 62.055 62.034 0.021 RESID 820 (T): CB 69.828 69.828 69.099 0.729 RESID 820 (T): H 7.760 7.760 7.397 0.363 RESID 821 (A): N 126.098 126.098 124.033 2.065 RESID 821 (A): HA 4.284 4.284 4.406 -0.122 RESID 821 (A): CA 52.726 52.726 50.855 1.871 RESID 821 (A): CB 19.304 19.304 21.201 -1.897 RESID 821 (A): H 7.957 7.957 7.313 0.644 RESID 822 (D): N 119.904 119.904 120.822 -0.918 RESID 822 (D): HA 4.613 4.613 4.498 0.115 RESID 822 (D): CA 54.335 54.335 55.047 -0.713 RESID 822 (D): CB 41.032 41.032 41.248 -0.215 RESID 822 (D): H 8.352 8.352 8.358 -0.006 RESID 823 (T): N 114.142 114.142 114.908 -0.766 RESID 823 (T): HA 4.278 4.278 4.622 -0.344 RESID 823 (T): CA 62.117 62.117 61.125 0.992 RESID 823 (T): CB 69.584 69.584 71.429 -1.845 RESID 823 (T): H 8.079 8.079 8.119 -0.040 RESID 824 (D): N 123.261 123.261 122.355 0.906 RESID 824 (D): HA 4.657 4.657 4.549 0.108 RESID 824 (D): CA 54.786 54.786 56.928 -2.142 RESID 824 (D): CB 41.085 41.085 41.024 0.061 RESID 824 (D): H 8.431 8.431 8.989 -0.558 RESID 825 (T): N 114.932 114.932 112.981 1.951 RESID 825 (T): HA 4.161 4.161 4.237 -0.076 RESID 825 (T): CA 63.109 63.109 64.274 -1.165 RESID 825 (T): CB 69.455 69.455 68.507 0.948 RESID 825 (T): H 8.155 8.155 8.464 -0.309 RESID 826 (A): N 124.961 124.961 124.691 0.270 RESID 826 (A): HA 4.160 4.160 3.990 0.170 RESID 826 (A): CA 54.392 54.392 55.024 -0.632 RESID 826 (A): CB 18.610 18.610 18.300 0.310 RESID 826 (A): H 8.379 8.379 7.377 1.002 RESID 827 (D): N 117.765 117.765 117.674 0.091 RESID 827 (D): HA 4.425 4.425 4.267 0.158 RESID 827 (D): CA 56.051 56.051 57.071 -1.020 RESID 827 (D): CB 40.559 40.559 40.971 -0.412 RESID 827 (D): H 8.250 8.250 8.208 0.042 RESID 828 (Q): N 120.523 120.523 118.119 2.404 RESID 828 (Q): HA 4.091 4.091 4.085 0.006 RESID 828 (Q): CA 57.814 57.814 58.268 -0.454 RESID 828 (Q): CB 28.549 28.549 28.736 -0.187 RESID 828 (Q): H 8.076 8.076 7.976 0.100 RESID 829 (V): N 120.970 120.970 120.034 0.936 RESID 829 (V): HA 3.525 3.525 3.867 -0.342 RESID 829 (V): CA 65.194 65.194 63.958 1.236 RESID 829 (V): CB 31.541 31.541 31.971 -0.430 RESID 829 (V): H 8.051 8.051 7.395 0.656 RESID 830 (M): N 119.572 119.572 118.270 1.302 RESID 830 (M): HA 4.006 4.006 3.395 0.611 RESID 830 (M): CA 57.977 57.977 57.995 -0.018 RESID 830 (M): CB 31.995 31.995 31.835 0.160 RESID 830 (M): H 8.110 8.110 8.112 -0.002 RESID 831 (A): N 121.059 121.059 121.873 -0.814 RESID 831 (A): HA 4.045 4.045 3.987 0.058 RESID 831 (A): CA 54.501 54.501 54.181 0.320 RESID 831 (A): CB 18.067 18.067 17.793 0.274 RESID 831 (A): H 7.836 7.836 7.580 0.256 RESID 832 (S): N 114.256 114.256 115.172 -0.916 RESID 832 (S): HA 4.141 4.141 4.058 0.083 RESID 832 (S): CA 60.845 60.845 60.806 0.039 RESID 832 (S): CB 62.613 62.613 62.854 -0.241 RESID 832 (S): H 7.714 7.714 7.593 0.121 RESID 833 (F): N 121.847 121.847 121.006 0.841 RESID 833 (F): HA 3.823 3.823 4.242 -0.419 RESID 833 (F): CA 58.627 58.627 58.423 0.203 RESID 833 (F): CB 38.127 38.127 37.673 0.454 RESID 833 (F): H 7.740 7.740 7.457 0.283 RESID 834 (K): N 118.759 118.759 120.313 -1.554 RESID 834 (K): HA 3.589 3.589 3.402 0.187 RESID 834 (K): CA 59.384 59.384 58.336 1.048 RESID 834 (K): CB 32.143 32.143 31.786 0.357 RESID 834 (K): H 7.843 7.843 7.628 0.215 RESID 835 (I): N 118.537 118.537 120.018 -1.481 RESID 835 (I): HA 3.736 3.736 3.734 0.002 RESID 835 (I): CA 63.714 63.714 64.559 -0.845 RESID 835 (I): CB 37.825 37.825 38.059 -0.234 RESID 835 (I): H 7.315 7.315 7.370 -0.055 RESID 836 (L): N 121.201 121.201 120.092 1.109 RESID 836 (L): HA 3.955 3.955 3.866 0.089 RESID 836 (L): CA 57.074 57.074 57.174 -0.100 RESID 836 (L): CB 42.415 42.415 42.122 0.293 RESID 836 (L): H 7.625 7.625 8.015 -0.390 RESID 837 (A): N 119.184 119.184 118.172 1.012 RESID 837 (A): HA 3.895 3.895 3.922 -0.027 RESID 837 (A): CA 53.301 53.301 53.825 -0.524 RESID 837 (A): CB 19.338 19.338 19.252 0.086 RESID 837 (A): H 8.099 8.099 7.667 0.432 RESID 838 (G): N 107.030 107.030 106.640 0.390 RESID 838 (G): CA 46.918 46.918 46.191 0.726 RESID 838 (G): H 7.676 7.676 7.979 -0.303 RESID 839 (D): N 122.291 122.291 124.686 -2.395 RESID 839 (D): HA 4.477 4.477 4.839 -0.362 RESID 839 (D): CA 54.511 54.511 53.103 1.408 RESID 839 (D): CB 40.181 40.181 41.370 -1.189 RESID 839 (D): H 8.704 8.704 8.210 0.494 RESID 840 (K): N 117.582 117.582 119.622 -2.040 RESID 840 (K): HA 4.301 4.301 4.541 -0.240 RESID 840 (K): CA 55.780 55.780 55.889 -0.109 RESID 840 (K): CB 33.710 33.710 33.579 0.131 RESID 840 (K): H 7.583 7.583 7.315 0.268 RESID 841 (N): N 116.678 116.678 117.367 -0.689 RESID 841 (N): HA 4.611 4.611 4.600 0.011 RESID 841 (N): CA 53.466 53.466 54.276 -0.810 RESID 841 (N): CB 39.155 39.155 38.983 0.172 RESID 841 (N): H 8.693 8.693 8.942 -0.249 RESID 842 (Y): N 112.236 112.236 114.174 -1.938 RESID 842 (Y): HA 4.986 4.986 4.758 0.228 RESID 842 (Y): CA 54.918 54.918 56.003 -1.085 RESID 842 (Y): CB 40.595 40.595 40.689 -0.094 RESID 842 (Y): H 6.637 6.637 7.368 -0.731 RESID 843 (I): N 115.475 115.475 120.434 -4.959 RESID 843 (I): HA 4.792 4.792 4.604 0.188 RESID 843 (I): CA 58.957 58.957 58.343 0.614 RESID 843 (I): CB 43.009 43.009 43.001 0.008 RESID 843 (I): H 8.630 8.630 9.219 -0.589 RESID 844 (T): N 117.169 117.169 118.905 -1.736 RESID 844 (T): HA 5.370 5.370 5.127 0.243 RESID 844 (T): CA 60.177 60.177 60.938 -0.761 RESID 844 (T): CB 71.088 71.088 70.415 0.673 RESID 844 (T): H 9.330 9.330 9.359 -0.029 RESID 845 (M): N 119.860 119.860 120.392 -0.532 RESID 845 (M): HA 3.824 3.824 3.958 -0.134 RESID 845 (M): CA 60.321 60.321 60.468 -0.147 RESID 845 (M): CB 33.030 33.030 32.236 0.794 RESID 845 (M): H 8.556 8.556 8.844 -0.288 RESID 846 (D): N 116.363 116.363 117.931 -1.568 RESID 846 (D): HA 4.280 4.280 4.427 -0.147 RESID 846 (D): CA 57.404 57.404 56.379 1.025 RESID 846 (D): CB 40.584 40.584 40.098 0.486 RESID 846 (D): H 8.377 8.377 8.621 -0.244 RESID 847 (E): N 120.577 120.577 118.789 1.788 RESID 847 (E): HA 3.854 3.854 4.113 -0.259 RESID 847 (E): CA 59.657 59.657 58.727 0.930 RESID 847 (E): CB 29.660 29.660 30.061 -0.401 RESID 847 (E): H 7.855 7.855 7.703 0.152 RESID 848 (L): N 118.714 118.714 119.636 -0.922 RESID 848 (L): HA 3.822 3.822 3.944 -0.122 RESID 848 (L): CA 58.725 58.725 57.724 1.001 RESID 848 (L): CB 42.457 42.457 41.865 0.592 RESID 848 (L): H 7.849 7.849 7.542 0.307 RESID 849 (R): N 113.972 113.972 114.894 -0.922 RESID 849 (R): HA 3.924 3.924 4.463 -0.539 RESID 849 (R): CA 58.595 58.595 57.201 1.394 RESID 849 (R): CB 30.100 30.100 29.219 0.881 RESID 849 (R): H 8.053 8.053 7.952 0.101 RESID 850 (R): N 118.178 118.178 118.292 -0.114 RESID 850 (R): HA 4.193 4.193 4.419 -0.226 RESID 850 (R): CA 58.245 58.245 57.552 0.693 RESID 850 (R): CB 31.120 31.120 31.657 -0.536 RESID 850 (R): H 7.743 7.743 7.908 -0.165 RESID 851 (E): N 115.518 115.518 119.492 -3.974 RESID 851 (E): HA 4.350 4.350 4.389 -0.039 RESID 851 (E): CA 56.886 56.886 57.578 -0.692 RESID 851 (E): CB 31.590 31.590 31.135 0.455 RESID 851 (E): H 7.596 7.596 7.810 -0.214 RESID 852 (L): N 119.148 119.148 120.971 -1.823 RESID 852 (L): HA 4.894 4.894 5.328 -0.434 RESID 852 (L): CA 52.174 52.174 51.389 0.785 RESID 852 (L): CB 42.469 42.469 41.992 0.477 RESID 852 (L): H 7.890 7.890 8.126 -0.236 RESID 853 (P): HA 4.347 4.347 4.477 -0.130 RESID 853 (P): CA 65.119 65.119 63.920 1.199 RESID 853 (P): CB 31.631 31.631 30.277 1.354 RESID 854 (P): HA 4.270 4.270 4.486 -0.216 RESID 854 (P): CA 66.336 66.336 61.943 4.393 RESID 854 (P): CB 32.256 32.256 33.268 -1.012 RESID 855 (D): N 114.865 114.865 119.334 -4.469 RESID 855 (D): HA 4.349 4.349 4.262 0.087 RESID 855 (D): CA 56.913 56.913 58.028 -1.115 RESID 855 (D): CB 39.244 39.244 40.794 -1.550 RESID 855 (D): H 8.801 8.801 8.255 0.546 RESID 856 (Q): N 121.465 121.465 118.352 3.113 RESID 856 (Q): HA 4.199 4.199 4.295 -0.096 RESID 856 (Q): CA 58.317 58.317 59.340 -1.023 RESID 856 (Q): CB 29.247 29.247 28.207 1.040 RESID 856 (Q): H 7.472 7.472 8.605 -1.133 RESID 857 (A): N 122.805 122.805 122.305 0.500 RESID 857 (A): HA 3.799 3.799 3.853 -0.054 RESID 857 (A): CA 56.303 56.303 56.243 0.060 RESID 857 (A): CB 17.944 17.944 18.317 -0.373 RESID 857 (A): H 8.882 8.882 8.200 0.682 RESID 858 (E): N 114.094 114.094 119.081 -4.987 RESID 858 (E): HA 4.024 4.024 4.032 -0.008 RESID 858 (E): CA 58.682 58.682 58.865 -0.183 RESID 858 (E): CB 28.639 28.639 29.016 -0.377 RESID 858 (E): H 8.155 8.155 7.801 0.354 RESID 859 (Y): N 120.665 120.665 122.278 -1.613 RESID 859 (Y): HA 4.084 4.084 4.212 -0.128 RESID 859 (Y): CA 61.006 61.006 61.089 -0.083 RESID 859 (Y): CB 38.687 38.687 38.213 0.474 RESID 859 (Y): H 7.708 7.708 8.484 -0.776 RESID 860 (C): N 115.812 115.812 117.744 -1.932 RESID 860 (C): HA 4.158 4.158 3.394 0.764 RESID 860 (C): CA 64.254 64.254 63.831 0.422 RESID 860 (C): CB 27.304 27.304 26.766 0.538 RESID 860 (C): H 8.113 8.113 7.722 0.391 RESID 861 (I): N 120.078 120.078 121.195 -1.117 RESID 861 (I): HA 3.339 3.339 3.623 -0.284 RESID 861 (I): CA 65.643 65.643 65.374 0.269 RESID 861 (I): CB 38.714 38.714 37.648 1.066 RESID 861 (I): H 8.453 8.453 8.251 0.202 RESID 862 (A): N 116.691 116.691 120.942 -4.251 RESID 862 (A): HA 4.209 4.209 4.277 -0.068 RESID 862 (A): CA 53.222 53.222 54.228 -1.006 RESID 862 (A): CB 19.002 19.002 18.911 0.091 RESID 862 (A): H 7.307 7.307 8.363 -1.056 RESID 863 (R): N 117.226 117.226 114.770 2.456 RESID 863 (R): HA 4.274 4.274 4.624 -0.350 RESID 863 (R): CA 56.051 56.051 54.935 1.116 RESID 863 (R): CB 31.389 31.389 30.759 0.630 RESID 863 (R): H 7.358 7.358 7.541 -0.183 RESID 864 (M): N 117.583 117.583 118.855 -1.272 RESID 864 (M): HA 4.561 4.561 4.559 0.002 RESID 864 (M): CA 54.927 54.927 55.257 -0.330 RESID 864 (M): CB 37.418 37.418 35.252 2.166 RESID 864 (M): H 7.153 7.153 7.507 -0.354 RESID 865 (A): N 124.643 124.643 123.355 1.288 RESID 865 (A): HA 3.866 3.866 4.953 -1.087 RESID 865 (A): CA 49.194 49.194 48.750 0.444 RESID 865 (A): CB 18.647 18.647 18.572 0.075 RESID 865 (A): H 8.557 8.557 8.137 0.420 RESID 866 (P): HA 4.496 4.496 4.487 0.009 RESID 866 (P): CA 62.724 62.724 62.912 -0.188 RESID 866 (P): CB 31.980 31.980 30.291 1.689 RESID 867 (Y): N 122.461 122.461 125.260 -2.799 RESID 867 (Y): HA 4.728 4.728 4.571 0.157 RESID 867 (Y): CA 57.096 57.096 56.757 0.339 RESID 867 (Y): CB 39.175 39.175 38.045 1.130 RESID 867 (Y): H 8.128 8.128 8.101 0.027 RESID 868 (T): HA 4.351 4.351 4.617 -0.266 RESID 868 (T): CA 60.271 60.271 60.205 0.066 RESID 868 (T): CB 68.737 68.737 71.360 -2.623 RESID 869 (G): CA 44.914 44.914 44.684 0.230 RESID 870 (P): HA 4.329 4.329 4.432 -0.103 RESID 870 (P): CA 64.697 64.697 64.151 0.546 RESID 870 (P): CB 31.579 31.579 32.076 -0.497 RESID 871 (D): N 116.207 116.207 117.468 -1.261 RESID 871 (D): HA 4.604 4.604 4.759 -0.155 RESID 871 (D): CA 52.749 52.749 53.241 -0.492 RESID 871 (D): CB 38.929 38.929 41.018 -2.089 RESID 871 (D): H 9.267 9.267 8.538 0.729 RESID 872 (S): N 112.349 112.349 114.572 -2.223 RESID 872 (S): HA 3.497 3.497 4.549 -1.052 RESID 872 (S): CA 59.065 59.065 56.863 2.202 RESID 872 (S): CB 63.125 63.125 64.525 -1.400 RESID 872 (S): H 7.487 7.487 7.301 0.186 RESID 873 (V): N 113.567 113.567 114.543 -0.976 RESID 873 (V): HA 4.729 4.729 4.599 0.130 RESID 873 (V): CA 58.044 58.044 57.930 0.114 RESID 873 (V): CB 32.911 32.911 33.058 -0.147 RESID 873 (V): H 6.411 6.411 8.097 -1.686 RESID 874 (P): HA 4.296 4.296 4.439 -0.143 RESID 874 (P): CA 64.335 64.335 63.327 1.008 RESID 874 (P): CB 31.515 31.515 30.476 1.039 RESID 875 (G): N 112.118 112.118 111.767 0.351 RESID 875 (G): CA 45.557 45.557 44.969 0.587 RESID 875 (G): H 8.800 8.800 8.109 0.691 RESID 876 (A): N 120.262 120.262 123.304 -3.042 RESID 876 (A): HA 4.100 4.100 5.458 -1.358 RESID 876 (A): CA 53.073 53.073 50.561 2.512 RESID 876 (A): CB 20.508 20.508 21.819 -1.311 RESID 876 (A): H 7.762 7.762 7.788 -0.026 RESID 877 (L): N 125.695 125.695 121.565 4.130 RESID 877 (L): HA 4.776 4.776 5.211 -0.435 RESID 877 (L): CA 54.269 54.269 53.649 0.620 RESID 877 (L): CB 44.799 44.799 46.980 -2.180 RESID 877 (L): H 9.595 9.595 9.302 0.293 RESID 878 (D): N 119.823 119.823 122.034 -2.211 RESID 878 (D): HA 4.879 4.879 4.526 0.353 RESID 878 (D): CA 51.997 51.997 52.910 -0.913 RESID 878 (D): CB 40.781 40.781 41.779 -0.998 RESID 878 (D): H 9.031 9.031 7.864 1.167 RESID 879 (Y): N 126.556 126.556 123.804 2.752 RESID 879 (Y): HA 4.591 4.591 4.358 0.233 RESID 879 (Y): CA 59.396 59.396 60.315 -0.919 RESID 879 (Y): CB 37.321 37.321 37.828 -0.507 RESID 879 (Y): H 7.456 7.456 8.162 -0.706 RESID 880 (M): N 119.958 119.958 115.103 4.855 RESID 880 (M): HA 4.605 4.605 4.802 -0.197 RESID 880 (M): CA 56.044 56.044 57.473 -1.429 RESID 880 (M): CB 30.101 30.101 33.301 -3.200 RESID 880 (M): H 7.627 7.627 7.394 0.233 RESID 881 (S): N 114.328 114.328 116.027 -1.699 RESID 881 (S): HA 4.471 4.471 4.575 -0.104 RESID 881 (S): CA 58.917 58.917 57.411 1.506 RESID 881 (S): CB 64.447 64.447 63.586 0.862 RESID 881 (S): H 7.726 7.726 8.279 -0.553 RESID 882 (F): N 122.735 122.735 119.423 3.312 RESID 882 (F): HA 4.722 4.722 4.383 0.339 RESID 882 (F): CA 59.231 59.231 57.334 1.897 RESID 882 (F): CB 40.285 40.285 38.994 1.291 RESID 882 (F): H 7.385 7.385 7.395 -0.010 RESID 883 (S): N 120.156 120.156 117.337 2.819 RESID 883 (S): HA 4.299 4.299 4.315 -0.016 RESID 883 (S): CA 57.280 57.280 59.038 -1.758 RESID 883 (S): CB 64.601 64.601 63.851 0.750 RESID 883 (S): H 7.472 7.472 8.129 -0.657 RESID 884 (T): N 110.683 110.683 114.380 -3.697 RESID 884 (T): HA 3.966 3.966 3.972 -0.006 RESID 884 (T): CA 63.465 63.465 62.822 0.643 RESID 884 (T): CB 68.899 68.899 68.885 0.015 RESID 884 (T): H 7.996 7.996 8.096 -0.100 RESID 885 (A): N 125.456 125.456 124.734 0.722 RESID 885 (A): HA 4.236 4.236 4.511 -0.275 RESID 885 (A): CA 52.030 52.030 50.737 1.293 RESID 885 (A): CB 19.225 19.225 20.521 -1.296 RESID 885 (A): H 7.905 7.905 7.455 0.450 RESID 886 (L): N 120.638 120.638 124.849 -4.211 RESID 886 (L): HA 4.002 4.002 3.846 0.156 RESID 886 (L): CA 55.462 55.462 55.481 -0.019 RESID 886 (L): CB 42.265 42.265 41.921 0.344 RESID 886 (L): H 8.079 8.079 8.504 -0.425 RESID 887 (Y): N 121.526 121.526 117.627 3.899 RESID 887 (Y): HA 4.356 4.356 4.322 0.034 RESID 887 (Y): CA 58.750 58.750 58.395 0.355 RESID 887 (Y): CB 38.569 38.569 34.963 3.606 RESID 887 (Y): H 8.267 8.267 8.045 0.222 RESID 888 (G): N 112.379 112.379 105.765 6.614 RESID 888 (G): CA 45.090 45.090 45.185 -0.095 RESID 888 (G): H 8.087 8.087 7.875 0.212 RESID 889 (E): N 120.255 120.255 117.688 2.567 RESID 889 (E): HA 4.256 4.256 4.281 -0.025 RESID 889 (E): CA 56.445 56.445 56.207 0.238 RESID 889 (E): CB 30.393 30.393 29.923 0.470 RESID 889 (E): H 7.994 7.994 7.552 0.442 RESID 890 (S): N 116.375 116.375 117.550 -1.175 RESID 890 (S): HA 4.415 4.415 4.469 -0.054 RESID 890 (S): CA 58.204 58.204 59.240 -1.036 RESID 890 (S): CB 63.913 63.913 63.512 0.401 RESID 890 (S): H 8.329 8.329 7.547 0.782 RESID 891 (D): N 123.017 123.017 127.360 -4.343 RESID 891 (D): HA 4.610 4.610 4.599 0.011 RESID 891 (D): CA 54.371 54.371 55.260 -0.889 RESID 891 (D): CB 41.013 41.013 41.378 -0.365 RESID 891 (D): H 8.394 8.394 8.765 -0.371 N HA C CA CB H RESID 743 (I): -3.639 0.227 ----- -1.514 0.057 0.063 RESID 744 (S): 3.256 -0.182 ----- 1.111 0.465 0.327 RESID 745 (Q): -2.716 -0.141 ----- -0.466 -0.227 0.044 RESID 746 (E): -0.991 -0.094 ----- 1.202 -0.555 0.950 RESID 747 (Q): 0.704 -0.378 ----- -0.740 0.734 -0.630 RESID 748 (M): 3.979 -0.310 ----- -0.939 -1.431 0.254 RESID 749 (N): -1.109 -0.030 ----- -0.236 -1.526 0.469 RESID 750 (E): 2.560 0.035 ----- 0.684 -0.066 -0.572 RESID 751 (F): -2.347 0.608 ----- -1.243 -1.771 0.203 RESID 752 (R): 0.263 0.171 ----- 1.422 1.440 1.022 RESID 753 (A): -1.325 -0.206 ----- 0.832 -0.015 0.011 RESID 754 (S): 0.547 0.246 ----- 2.778 0.710 0.569 RESID 755 (F): 3.346 -0.251 ----- 3.158 1.302 1.065 RESID 756 (N): 0.518 0.317 ----- 3.315 -1.067 0.985 RESID 757 (H): -1.320 -0.184 ----- 0.867 -0.224 0.610 RESID 758 (F): -3.708 -0.347 ----- 2.595 -1.596 0.114 RESID 759 (D): -0.736 0.030 ----- -2.770 -2.814 -0.629 RESID 760 (R): -0.973 -0.312 ----- -0.535 -0.344 -0.575 RESID 761 (D): -0.162 -0.226 ----- -1.609 -1.317 -0.271 RESID 762 (H): -1.610 -0.072 ----- -0.388 -2.541 -0.158 RESID 763 (S): 1.193 -0.020 ----- -0.022 1.162 0.005 RESID 764 (G): 6.415 ----- ----- 0.021 ----- 2.195 RESID 765 (T): -2.755 -0.407 ----- -1.369 1.223 -0.249 RESID 766 (L): 0.552 0.218 ----- -1.402 -0.548 0.379 RESID 767 (G): -0.246 ----- ----- 0.222 ----- -0.028 RESID 768 (P): ----- -0.221 ----- 0.965 -0.001 ----- RESID 769 (E): -3.218 -0.173 ----- 0.819 -0.415 -0.449 RESID 770 (E): 2.426 0.047 ----- -0.450 1.387 -0.365 RESID 771 (F): -4.237 0.072 ----- -1.990 -0.636 0.197 RESID 772 (K): 1.261 -0.367 ----- 2.153 1.035 0.420 RESID 773 (A): -2.139 -0.121 ----- 1.215 -1.264 -0.311 RESID 774 (C): 1.580 -0.393 ----- -0.277 -0.116 -0.016 RESID 775 (L): 0.699 0.225 ----- 1.552 -0.038 0.898 RESID 776 (I): 2.827 1.633 ----- 0.999 0.837 1.672 RESID 777 (S): 5.734 0.082 ----- 1.557 -0.152 0.404 RESID 778 (L): 3.740 0.142 ----- 1.508 0.653 0.708 RESID 779 (G): -0.214 ----- ----- 0.248 ----- 0.669 RESID 780 (Y): 1.337 -0.329 ----- 4.188 -0.094 0.629 RESID 781 (D): 6.748 -0.056 ----- -0.267 -0.628 -0.242 RESID 782 (I): 9.242 -0.077 ----- -0.054 -2.619 0.394 RESID 783 (G): 5.915 ----- ----- 0.348 ----- -0.014 RESID 784 (N): 1.194 0.261 ----- -0.512 -1.310 -0.140 RESID 785 (D): -0.226 0.064 ----- -0.497 -1.409 0.498 RESID 786 (P): ----- -0.217 ----- 1.081 -0.325 ----- RESID 787 (Q): 0.312 -0.012 ----- 0.569 0.190 -0.157 RESID 788 (G): 4.771 ----- ----- 0.608 ----- 0.229 RESID 789 (E): -0.638 -0.036 ----- 0.204 -0.256 -0.244 RESID 790 (A): 0.355 0.055 ----- -0.222 -0.541 0.475 RESID 791 (E): 3.550 0.592 ----- -0.581 -0.424 0.445 RESID 792 (F): -1.551 -0.177 ----- 0.653 -0.044 -0.060 RESID 793 (A): -2.119 0.483 ----- 0.277 -0.258 0.076 RESID 794 (R): 1.794 -0.069 ----- 0.256 -0.117 0.291 RESID 795 (I): 1.064 -0.312 ----- 0.513 0.000 0.238 RESID 796 (M): 0.540 0.259 ----- -1.467 -1.479 0.375 RESID 797 (S): 1.588 -0.185 ----- 0.750 -0.857 0.156 RESID 798 (I): 5.133 -0.313 ----- 0.805 0.350 -0.327 RESID 799 (V): -1.987 0.215 ----- 1.375 1.094 -0.119 RESID 800 (D): -0.215 0.130 ----- 1.846 -0.367 0.461 RESID 801 (P): ----- -0.073 ----- 1.021 -0.282 ----- RESID 802 (N): -1.133 0.051 ----- 0.263 -1.756 1.323 RESID 803 (R): 1.361 -0.405 ----- -0.049 -0.816 0.016 RESID 804 (L): 6.754 -0.558 ----- 2.098 1.258 2.376 RESID 805 (G): 3.059 ----- ----- -0.837 ----- 2.519 RESID 806 (V): -5.461 0.162 ----- -0.959 2.345 -0.274 RESID 807 (V): 0.074 -0.183 ----- 0.866 0.249 0.189 RESID 808 (T): -0.750 -0.112 ----- 1.884 -0.607 0.189 RESID 809 (F): 3.386 -0.842 ----- 0.327 0.608 1.066 RESID 810 (Q): 0.078 -0.609 ----- 0.715 -0.290 0.863 RESID 811 (A): -0.928 -0.047 ----- 1.085 0.504 0.012 RESID 812 (F): 1.117 -0.417 ----- -0.309 0.943 0.086 RESID 813 (I): -0.560 -0.816 ----- 0.703 -0.121 0.478 RESID 814 (D): 2.874 -0.130 ----- -0.113 -0.557 0.291 RESID 815 (F): 0.821 -0.257 ----- 0.523 0.083 0.044 RESID 816 (M): -2.765 -0.257 ----- -1.495 -1.439 0.261 RESID 817 (S): 1.916 -0.155 ----- 0.304 -0.229 -0.222 RESID 818 (R): 0.653 -0.038 ----- -0.696 0.509 -0.784 RESID 819 (E): 0.807 -0.028 ----- -1.296 1.277 0.378 RESID 820 (T): 1.536 0.131 ----- 0.021 0.729 0.363 RESID 821 (A): 2.065 -0.122 ----- 1.871 -1.897 0.644 RESID 822 (D): -0.918 0.115 ----- -0.713 -0.215 -0.006 RESID 823 (T): -0.766 -0.344 ----- 0.992 -1.845 -0.040 RESID 824 (D): 0.906 0.108 ----- -2.142 0.061 -0.558 RESID 825 (T): 1.951 -0.076 ----- -1.165 0.948 -0.309 RESID 826 (A): 0.270 0.170 ----- -0.632 0.310 1.002 RESID 827 (D): 0.091 0.158 ----- -1.020 -0.412 0.042 RESID 828 (Q): 2.404 0.006 ----- -0.454 -0.187 0.100 RESID 829 (V): 0.936 -0.342 ----- 1.236 -0.430 0.656 RESID 830 (M): 1.302 0.611 ----- -0.018 0.160 -0.002 RESID 831 (A): -0.814 0.058 ----- 0.320 0.274 0.256 RESID 832 (S): -0.916 0.083 ----- 0.039 -0.241 0.121 RESID 833 (F): 0.841 -0.419 ----- 0.203 0.454 0.283 RESID 834 (K): -1.554 0.187 ----- 1.048 0.357 0.215 RESID 835 (I): -1.481 0.002 ----- -0.845 -0.234 -0.055 RESID 836 (L): 1.109 0.089 ----- -0.100 0.293 -0.390 RESID 837 (A): 1.012 -0.027 ----- -0.524 0.086 0.432 RESID 838 (G): 0.390 ----- ----- 0.726 ----- -0.303 RESID 839 (D): -2.395 -0.362 ----- 1.408 -1.189 0.494 RESID 840 (K): -2.040 -0.240 ----- -0.109 0.131 0.268 RESID 841 (N): -0.689 0.011 ----- -0.810 0.172 -0.249 RESID 842 (Y): -1.938 0.228 ----- -1.085 -0.094 -0.731 RESID 843 (I): -4.959 0.188 ----- 0.614 0.008 -0.589 RESID 844 (T): -1.736 0.243 ----- -0.761 0.673 -0.029 RESID 845 (M): -0.532 -0.134 ----- -0.147 0.794 -0.288 RESID 846 (D): -1.568 -0.147 ----- 1.025 0.486 -0.244 RESID 847 (E): 1.788 -0.259 ----- 0.930 -0.401 0.152 RESID 848 (L): -0.922 -0.122 ----- 1.001 0.592 0.307 RESID 849 (R): -0.922 -0.539 ----- 1.394 0.881 0.101 RESID 850 (R): -0.114 -0.226 ----- 0.693 -0.536 -0.165 RESID 851 (E): -3.974 -0.039 ----- -0.692 0.455 -0.214 RESID 852 (L): -1.823 -0.434 ----- 0.785 0.477 -0.236 RESID 853 (P): ----- -0.130 ----- 1.199 1.354 ----- RESID 854 (P): ----- -0.216 ----- 4.393 -1.012 ----- RESID 855 (D): -4.469 0.087 ----- -1.115 -1.550 0.546 RESID 856 (Q): 3.113 -0.096 ----- -1.023 1.040 -1.133 RESID 857 (A): 0.500 -0.054 ----- 0.060 -0.373 0.682 RESID 858 (E): -4.987 -0.008 ----- -0.183 -0.377 0.354 RESID 859 (Y): -1.613 -0.128 ----- -0.083 0.474 -0.776 RESID 860 (C): -1.932 0.764 ----- 0.422 0.538 0.391 RESID 861 (I): -1.117 -0.284 ----- 0.269 1.066 0.202 RESID 862 (A): -4.251 -0.068 ----- -1.006 0.091 -1.056 RESID 863 (R): 2.456 -0.350 ----- 1.116 0.630 -0.183 RESID 864 (M): -1.272 0.002 ----- -0.330 2.166 -0.354 RESID 865 (A): 1.288 -1.087 ----- 0.444 0.075 0.420 RESID 866 (P): ----- 0.009 ----- -0.188 1.689 ----- RESID 867 (Y): -2.799 0.157 ----- 0.339 1.130 0.027 RESID 868 (T): ----- -0.266 ----- 0.066 -2.623 ----- RESID 869 (G): ----- ----- ----- 0.230 ----- ----- RESID 870 (P): ----- -0.103 ----- 0.546 -0.497 ----- RESID 871 (D): -1.261 -0.155 ----- -0.492 -2.089 0.729 RESID 872 (S): -2.223 -1.052 ----- 2.202 -1.400 0.186 RESID 873 (V): -0.976 0.130 ----- 0.114 -0.147 -1.686 RESID 874 (P): ----- -0.143 ----- 1.008 1.039 ----- RESID 875 (G): 0.351 ----- ----- 0.587 ----- 0.691 RESID 876 (A): -3.042 -1.358 ----- 2.512 -1.311 -0.026 RESID 877 (L): 4.130 -0.435 ----- 0.620 -2.180 0.293 RESID 878 (D): -2.211 0.353 ----- -0.913 -0.998 1.167 RESID 879 (Y): 2.752 0.233 ----- -0.919 -0.507 -0.706 RESID 880 (M): 4.855 -0.197 ----- -1.429 -3.200 0.233 RESID 881 (S): -1.699 -0.104 ----- 1.506 0.862 -0.553 RESID 882 (F): 3.312 0.339 ----- 1.897 1.291 -0.010 RESID 883 (S): 2.819 -0.016 ----- -1.758 0.750 -0.657 RESID 884 (T): -3.697 -0.006 ----- 0.643 0.015 -0.100 RESID 885 (A): 0.722 -0.275 ----- 1.293 -1.296 0.450 RESID 886 (L): -4.211 0.156 ----- -0.019 0.344 -0.425 RESID 887 (Y): 3.899 0.034 ----- 0.355 3.606 0.222 RESID 888 (G): 6.614 ----- ----- -0.095 ----- 0.212 RESID 889 (E): 2.567 -0.025 ----- 0.238 0.470 0.442 RESID 890 (S): -1.175 -0.054 ----- -1.036 0.401 0.782 RESID 891 (D): -4.343 0.011 ----- -0.889 -0.365 -0.371 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 139 Average Difference: -0.251 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 160 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: 1.204 ppm Count: 150 Average Difference: -0.282 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 140 Average Difference: 0.121 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 139 Average Difference: -0.164 +/- 0.600 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 3.961 0.564 RESID 742 (S): CA 58.148 58.148 61.450 -3.302 RESID 742 (S): CB 63.791 63.791 62.545 1.246 RESID 743 (I): N 122.172 122.172 121.366 0.806 RESID 743 (I): HA 4.362 4.362 4.371 -0.009 RESID 743 (I): CA 60.421 60.421 59.802 0.619 RESID 743 (I): CB 39.166 39.166 40.434 -1.268 RESID 743 (I): H 8.132 8.132 7.861 0.271 RESID 744 (S): N 123.144 123.144 122.314 0.830 RESID 744 (S): HA 4.449 4.449 4.780 -0.331 RESID 744 (S): CA 57.463 57.463 57.319 0.144 RESID 744 (S): CB 65.219 65.219 65.827 -0.608 RESID 744 (S): H 8.848 8.848 8.389 0.459 RESID 745 (Q): N 121.619 121.619 121.150 0.469 RESID 745 (Q): HA 3.952 3.952 4.164 -0.212 RESID 745 (Q): CA 58.768 58.768 58.965 -0.197 RESID 745 (Q): CB 28.512 28.512 28.661 -0.149 RESID 745 (Q): H 9.042 9.042 9.118 -0.076 RESID 746 (E): N 118.648 118.648 119.536 -0.888 RESID 746 (E): HA 4.004 4.004 4.162 -0.158 RESID 746 (E): CA 60.223 60.223 58.807 1.416 RESID 746 (E): CB 28.854 28.854 29.298 -0.444 RESID 746 (E): H 8.721 8.721 8.453 0.268 RESID 747 (Q): N 120.463 120.463 120.610 -0.147 RESID 747 (Q): HA 3.766 3.766 4.404 -0.638 RESID 747 (Q): CA 58.306 58.306 58.584 -0.278 RESID 747 (Q): CB 28.948 28.948 28.680 0.268 RESID 747 (Q): H 7.838 7.838 8.296 -0.458 RESID 748 (M): N 119.252 119.252 115.403 3.849 RESID 748 (M): HA 4.200 4.200 4.465 -0.265 RESID 748 (M): CA 58.096 58.096 59.175 -1.079 RESID 748 (M): CB 30.900 30.900 32.356 -1.456 RESID 748 (M): H 8.473 8.473 8.031 0.442 RESID 749 (N): N 117.740 117.740 118.639 -0.899 RESID 749 (N): HA 4.474 4.474 4.477 -0.003 RESID 749 (N): CA 55.795 55.795 56.045 -0.250 RESID 749 (N): CB 37.413 37.413 38.675 -1.262 RESID 749 (N): H 8.334 8.334 7.664 0.670 RESID 750 (E): N 122.848 122.848 119.741 3.107 RESID 750 (E): HA 4.204 4.204 4.136 0.068 RESID 750 (E): CA 59.341 59.341 58.536 0.805 RESID 750 (E): CB 29.184 29.184 29.544 -0.360 RESID 750 (E): H 7.838 7.838 8.427 -0.589 RESID 751 (F): N 120.177 120.177 122.962 -2.785 RESID 751 (F): HA 5.021 5.021 4.404 0.617 RESID 751 (F): CA 58.353 58.353 59.338 -0.985 RESID 751 (F): CB 37.797 37.797 39.434 -1.637 RESID 751 (F): H 8.785 8.785 8.579 0.206 RESID 752 (R): N 120.528 120.528 120.150 0.378 RESID 752 (R): HA 4.160 4.160 3.940 0.220 RESID 752 (R): CA 59.704 59.704 58.191 1.513 RESID 752 (R): CB 29.968 29.968 28.500 1.468 RESID 752 (R): H 9.016 9.016 8.128 0.888 RESID 753 (A): N 121.112 121.112 122.537 -1.425 RESID 753 (A): HA 4.245 4.245 4.382 -0.137 RESID 753 (A): CA 55.331 55.331 54.728 0.603 RESID 753 (A): CB 17.823 17.823 17.846 -0.023 RESID 753 (A): H 8.100 8.100 7.787 0.313 RESID 754 (S): N 115.589 115.589 115.165 0.424 RESID 754 (S): HA 4.452 4.452 4.190 0.262 RESID 754 (S): CA 62.675 62.675 60.518 2.157 RESID 754 (S): CB 63.359 63.359 62.815 0.545 RESID 754 (S): H 8.391 8.391 7.762 0.629 RESID 755 (F): N 121.886 121.886 119.693 2.193 RESID 755 (F): HA 3.642 3.642 3.882 -0.240 RESID 755 (F): CA 61.964 61.964 58.800 3.164 RESID 755 (F): CB 39.822 39.822 38.624 1.198 RESID 755 (F): H 8.675 8.675 7.643 1.032 RESID 756 (N): N 113.618 113.618 112.907 0.711 RESID 756 (N): HA 4.427 4.427 4.189 0.238 RESID 756 (N): CA 55.611 55.611 52.158 3.453 RESID 756 (N): CB 37.838 37.838 39.041 -1.203 RESID 756 (N): H 8.593 8.593 7.671 0.922 RESID 757 (H): N 119.679 119.679 121.307 -1.628 RESID 757 (H): HA 4.079 4.079 4.267 -0.188 RESID 757 (H): CA 59.344 59.344 58.454 0.890 RESID 757 (H): CB 29.889 29.889 30.156 -0.267 RESID 757 (H): H 8.139 8.139 7.642 0.497 RESID 758 (F): N 113.051 113.051 116.617 -3.566 RESID 758 (F): HA 4.061 4.061 4.381 -0.320 RESID 758 (F): CA 60.697 60.697 58.167 2.530 RESID 758 (F): CB 38.735 38.735 40.417 -1.682 RESID 758 (F): H 7.585 7.585 7.499 0.086 RESID 759 (D): N 120.916 120.916 121.486 -0.570 RESID 759 (D): HA 4.509 4.509 4.422 0.087 RESID 759 (D): CA 52.171 52.171 54.897 -2.725 RESID 759 (D): CB 38.009 38.009 40.557 -2.548 RESID 759 (D): H 7.423 7.423 7.817 -0.394 RESID 760 (R): N 124.819 124.819 126.276 -1.457 RESID 760 (R): HA 3.768 3.768 4.069 -0.301 RESID 760 (R): CA 58.275 58.275 58.631 -0.356 RESID 760 (R): CB 30.249 30.249 30.661 -0.412 RESID 760 (R): H 7.781 7.781 8.290 -0.509 RESID 761 (D): N 113.673 113.673 112.809 0.864 RESID 761 (D): HA 4.483 4.483 4.713 -0.230 RESID 761 (D): CA 51.977 51.977 53.332 -1.355 RESID 761 (D): CB 39.522 39.522 41.234 -1.712 RESID 761 (D): H 7.821 7.821 8.112 -0.291 RESID 762 (H): N 114.966 114.966 116.951 -1.985 RESID 762 (H): HA 4.161 4.161 4.206 -0.045 RESID 762 (H): CA 56.618 56.618 56.725 -0.107 RESID 762 (H): CB 26.380 26.380 28.680 -2.300 RESID 762 (H): H 7.744 7.744 7.973 -0.229 RESID 763 (S): N 115.077 115.077 113.429 1.648 RESID 763 (S): HA 4.336 4.336 4.367 -0.031 RESID 763 (S): CA 59.860 59.860 59.140 0.720 RESID 763 (S): CB 65.192 65.192 64.297 0.895 RESID 763 (S): H 8.726 8.726 7.973 0.753 RESID 764 (G): N 116.915 116.915 110.425 6.490 RESID 764 (G): CA 45.449 45.449 45.696 -0.247 RESID 764 (G): H 11.017 11.017 8.711 2.306 RESID 765 (T): N 107.334 107.334 110.542 -3.208 RESID 765 (T): HA 4.829 4.829 5.242 -0.413 RESID 765 (T): CA 58.759 58.759 60.726 -1.967 RESID 765 (T): CB 73.383 73.383 72.208 1.175 RESID 765 (T): H 7.693 7.693 7.966 -0.273 RESID 766 (L): N 124.664 124.664 125.001 -0.337 RESID 766 (L): HA 4.900 4.900 4.798 0.102 RESID 766 (L): CA 52.339 52.339 53.856 -1.517 RESID 766 (L): CB 42.339 42.339 43.491 -1.152 RESID 766 (L): H 9.209 9.209 8.708 0.501 RESID 767 (G): N 112.024 112.024 111.717 0.307 RESID 767 (G): CA 44.123 44.123 43.820 0.303 RESID 767 (G): H 8.910 8.910 9.094 -0.184 RESID 768 (P): HA 4.318 4.318 4.540 -0.222 RESID 768 (P): CA 67.127 67.127 66.217 0.910 RESID 768 (P): CB 32.029 32.029 32.002 0.027 RESID 769 (E): N 115.246 115.246 116.861 -1.615 RESID 769 (E): HA 3.971 3.971 4.095 -0.124 RESID 769 (E): CA 59.621 59.621 58.526 1.095 RESID 769 (E): CB 28.628 28.628 28.709 -0.081 RESID 769 (E): H 8.622 8.622 9.060 -0.438 RESID 770 (E): N 121.127 121.127 118.622 2.505 RESID 770 (E): HA 4.272 4.272 4.210 0.062 RESID 770 (E): CA 58.497 58.497 58.575 -0.078 RESID 770 (E): CB 31.372 31.372 29.852 1.520 RESID 770 (E): H 7.493 7.493 8.171 -0.678 RESID 771 (F): N 117.688 117.688 122.606 -4.918 RESID 771 (F): HA 4.355 4.355 4.288 0.067 RESID 771 (F): CA 58.625 58.625 60.659 -2.034 RESID 771 (F): CB 38.810 38.810 39.197 -0.387 RESID 771 (F): H 9.110 9.110 8.894 0.216 RESID 772 (K): N 119.789 119.789 118.341 1.448 RESID 772 (K): HA 3.313 3.313 3.600 -0.287 RESID 772 (K): CA 60.672 60.672 58.410 2.262 RESID 772 (K): CB 31.979 31.979 30.756 1.222 RESID 772 (K): H 8.594 8.594 8.180 0.414 RESID 773 (A): N 118.461 118.461 120.928 -2.467 RESID 773 (A): HA 3.881 3.881 3.966 -0.085 RESID 773 (A): CA 55.013 55.013 53.942 1.071 RESID 773 (A): CB 17.629 17.629 18.953 -1.324 RESID 773 (A): H 7.231 7.231 7.363 -0.132 RESID 774 (C): N 120.913 120.913 117.905 3.008 RESID 774 (C): HA 2.435 2.435 2.930 -0.495 RESID 774 (C): CA 61.174 61.174 62.402 -1.228 RESID 774 (C): CB 26.215 26.215 27.667 -1.452 RESID 774 (C): H 7.498 7.498 7.494 0.004 RESID 775 (L): N 119.201 119.201 119.340 -0.139 RESID 775 (L): HA 3.766 3.766 3.568 0.198 RESID 775 (L): CA 57.932 57.932 56.825 1.107 RESID 775 (L): CB 40.950 40.950 41.428 -0.478 RESID 775 (L): H 8.372 8.372 7.684 0.688 RESID 776 (I): N 121.051 121.051 117.027 4.024 RESID 776 (I): HA 4.090 4.090 2.445 1.645 RESID 776 (I): CA 65.244 65.244 63.877 1.367 RESID 776 (I): CB 37.991 37.991 37.230 0.762 RESID 776 (I): H 8.358 8.358 6.639 1.719 RESID 777 (S): N 119.109 119.109 113.511 5.598 RESID 777 (S): HA 4.291 4.291 4.213 0.078 RESID 777 (S): CA 61.725 61.725 60.316 1.409 RESID 777 (S): CB 62.995 62.995 63.082 -0.087 RESID 777 (S): H 7.822 7.822 7.240 0.582 RESID 778 (L): N 121.208 121.208 118.993 2.215 RESID 778 (L): HA 4.506 4.506 4.547 -0.041 RESID 778 (L): CA 54.999 54.999 54.172 0.827 RESID 778 (L): CB 42.670 42.670 43.153 -0.483 RESID 778 (L): H 7.671 7.671 7.275 0.396 RESID 779 (G): N 106.232 106.232 106.195 0.037 RESID 779 (G): CA 45.287 45.287 44.919 0.368 RESID 779 (G): H 7.897 7.897 7.417 0.480 RESID 780 (Y): N 120.772 120.772 119.410 1.362 RESID 780 (Y): HA 4.142 4.142 4.661 -0.519 RESID 780 (Y): CA 59.231 59.231 55.345 3.886 RESID 780 (Y): CB 38.341 38.341 38.513 -0.172 RESID 780 (Y): H 8.072 8.072 7.388 0.684 RESID 781 (D): N 124.304 124.304 117.677 6.627 RESID 781 (D): HA 4.665 4.665 4.713 -0.048 RESID 781 (D): CA 53.148 53.148 53.470 -0.322 RESID 781 (D): CB 39.804 39.804 40.482 -0.678 RESID 781 (D): H 8.862 8.862 9.086 -0.224 RESID 782 (I): N 122.271 122.271 112.867 9.404 RESID 782 (I): HA 4.341 4.341 4.428 -0.087 RESID 782 (I): CA 58.992 58.992 59.060 -0.068 RESID 782 (I): CB 37.907 37.907 40.529 -2.622 RESID 782 (I): H 7.344 7.344 6.978 0.366 RESID 783 (G): N 112.322 112.322 105.844 6.478 RESID 783 (G): CA 44.523 44.523 44.127 0.396 RESID 783 (G): H 8.122 8.122 8.179 -0.057 RESID 784 (N): N 118.727 118.727 118.704 0.023 RESID 784 (N): HA 4.882 4.882 4.889 -0.007 RESID 784 (N): CA 52.098 52.098 53.034 -0.936 RESID 784 (N): CB 37.424 37.424 38.687 -1.263 RESID 784 (N): H 8.452 8.452 8.541 -0.089 RESID 785 (D): N 119.826 119.826 121.108 -1.282 RESID 785 (D): HA 4.778 4.778 4.788 -0.010 RESID 785 (D): CA 52.164 52.164 52.408 -0.244 RESID 785 (D): CB 39.657 39.657 41.104 -1.447 RESID 785 (D): H 8.145 8.145 7.617 0.528 RESID 786 (P): HA 4.271 4.271 4.236 0.035 RESID 786 (P): CA 66.265 66.265 65.251 1.014 RESID 786 (P): CB 32.011 32.011 32.123 -0.112 RESID 787 (Q): N 118.097 118.097 118.085 0.012 RESID 787 (Q): HA 4.141 4.141 4.337 -0.196 RESID 787 (Q): CA 59.115 59.115 57.780 1.335 RESID 787 (Q): CB 27.732 27.732 28.645 -0.913 RESID 787 (Q): H 8.409 8.409 8.421 -0.012 RESID 788 (G): N 113.421 113.421 109.145 4.276 RESID 788 (G): CA 47.317 47.317 46.855 0.462 RESID 788 (G): H 8.644 8.644 8.465 0.179 RESID 789 (E): N 121.223 121.223 121.396 -0.173 RESID 789 (E): HA 4.148 4.148 4.272 -0.124 RESID 789 (E): CA 59.344 59.344 59.294 0.050 RESID 789 (E): CB 29.435 29.435 29.352 0.083 RESID 789 (E): H 8.514 8.514 8.432 0.082 RESID 790 (A): N 122.879 122.879 122.475 0.404 RESID 790 (A): HA 4.247 4.247 4.205 0.042 RESID 790 (A): CA 54.907 54.907 55.125 -0.218 RESID 790 (A): CB 17.780 17.780 18.453 -0.673 RESID 790 (A): H 8.024 8.024 7.612 0.412 RESID 791 (E): N 122.622 122.622 119.132 3.490 RESID 791 (E): HA 4.687 4.687 4.101 0.586 RESID 791 (E): CA 58.134 58.134 58.620 -0.486 RESID 791 (E): CB 29.061 29.061 29.462 -0.400 RESID 791 (E): H 8.280 8.280 7.832 0.448 RESID 792 (F): N 119.949 119.949 121.543 -1.594 RESID 792 (F): HA 4.038 4.038 4.188 -0.150 RESID 792 (F): CA 61.812 61.812 61.160 0.652 RESID 792 (F): CB 38.598 38.598 38.383 0.215 RESID 792 (F): H 8.722 8.722 8.800 -0.078 RESID 793 (A): N 119.652 119.652 121.159 -1.507 RESID 793 (A): HA 3.854 3.854 3.235 0.619 RESID 793 (A): CA 54.902 54.902 54.347 0.555 RESID 793 (A): CB 17.628 17.628 17.811 -0.183 RESID 793 (A): H 8.163 8.163 7.651 0.512 RESID 794 (R): N 121.092 121.092 119.275 1.817 RESID 794 (R): HA 3.910 3.910 4.000 -0.090 RESID 794 (R): CA 59.471 59.471 59.080 0.391 RESID 794 (R): CB 30.092 30.092 30.234 -0.142 RESID 794 (R): H 8.034 8.034 7.660 0.374 RESID 795 (I): N 121.394 121.394 120.309 1.085 RESID 795 (I): HA 3.388 3.388 3.731 -0.343 RESID 795 (I): CA 65.848 65.848 65.301 0.547 RESID 795 (I): CB 38.209 38.209 38.390 -0.181 RESID 795 (I): H 8.049 8.049 8.141 -0.092 RESID 796 (M): N 119.012 119.012 118.422 0.590 RESID 796 (M): HA 4.155 4.155 3.971 0.184 RESID 796 (M): CA 56.470 56.470 58.264 -1.794 RESID 796 (M): CB 29.892 29.892 31.738 -1.846 RESID 796 (M): H 8.589 8.589 8.227 0.362 RESID 797 (S): N 114.132 114.132 112.437 1.695 RESID 797 (S): HA 4.097 4.097 4.333 -0.236 RESID 797 (S): CA 61.231 61.231 59.870 1.361 RESID 797 (S): CB 62.895 62.895 63.445 -0.550 RESID 797 (S): H 7.732 7.732 7.554 0.178 RESID 798 (I): N 120.873 120.873 116.595 4.278 RESID 798 (I): HA 3.818 3.818 4.240 -0.422 RESID 798 (I): CA 63.875 63.875 62.818 1.057 RESID 798 (I): CB 38.863 38.863 38.850 0.013 RESID 798 (I): H 7.352 7.352 7.844 -0.492 RESID 799 (V): N 110.552 110.552 114.133 -3.581 RESID 799 (V): HA 4.243 4.243 4.088 0.155 RESID 799 (V): CA 62.616 62.616 61.365 1.251 RESID 799 (V): CB 32.416 32.416 30.564 1.852 RESID 799 (V): H 7.648 7.648 7.847 -0.199 RESID 800 (D): N 119.435 119.435 117.705 1.730 RESID 800 (D): HA 5.225 5.225 4.952 0.273 RESID 800 (D): CA 51.715 51.715 50.519 1.196 RESID 800 (D): CB 41.086 41.086 41.388 -0.302 RESID 800 (D): H 8.074 8.074 7.827 0.247 RESID 801 (P): HA 4.331 4.331 4.348 -0.017 RESID 801 (P): CA 64.819 64.819 64.307 0.512 RESID 801 (P): CB 31.689 31.689 31.514 0.175 RESID 802 (N): N 115.164 115.164 115.453 -0.289 RESID 802 (N): HA 4.760 4.760 4.754 0.006 RESID 802 (N): CA 52.998 52.998 52.815 0.183 RESID 802 (N): CB 37.952 37.952 39.553 -1.601 RESID 802 (N): H 8.949 8.949 7.892 1.057 RESID 803 (R): N 117.446 117.446 116.152 1.294 RESID 803 (R): HA 3.830 3.830 4.229 -0.399 RESID 803 (R): CA 56.888 56.888 56.773 0.115 RESID 803 (R): CB 26.354 26.354 27.107 -0.753 RESID 803 (R): H 7.958 7.958 8.395 -0.437 RESID 804 (L): N 123.307 123.307 116.773 6.534 RESID 804 (L): HA 4.156 4.156 4.653 -0.497 RESID 804 (L): CA 56.373 56.373 54.238 2.135 RESID 804 (L): CB 42.930 42.930 41.392 1.538 RESID 804 (L): H 10.591 10.591 7.651 2.940 RESID 805 (G): N 110.516 110.516 108.456 2.060 RESID 805 (G): CA 44.944 44.944 45.847 -0.903 RESID 805 (G): H 11.001 11.001 8.446 2.555 RESID 806 (V): N 109.840 109.840 114.042 -4.202 RESID 806 (V): HA 4.571 4.571 4.262 0.309 RESID 806 (V): CA 58.566 58.566 59.796 -1.230 RESID 806 (V): CB 36.853 36.853 35.429 1.424 RESID 806 (V): H 6.831 6.831 7.024 -0.193 RESID 807 (V): N 122.184 122.184 122.054 0.130 RESID 807 (V): HA 4.167 4.167 4.471 -0.304 RESID 807 (V): CA 61.644 61.644 60.668 0.976 RESID 807 (V): CB 32.383 32.383 30.979 1.404 RESID 807 (V): H 9.007 9.007 8.891 0.116 RESID 808 (T): N 117.391 117.391 117.404 -0.013 RESID 808 (T): HA 4.593 4.593 4.590 0.003 RESID 808 (T): CA 60.615 60.615 58.936 1.679 RESID 808 (T): CB 70.695 70.695 71.449 -0.754 RESID 808 (T): H 7.925 7.925 7.424 0.501 RESID 809 (F): N 122.236 122.236 118.940 3.296 RESID 809 (F): HA 3.640 3.640 4.477 -0.837 RESID 809 (F): CA 61.749 61.749 61.284 0.465 RESID 809 (F): CB 38.177 38.177 37.442 0.735 RESID 809 (F): H 9.349 9.349 8.100 1.249 RESID 810 (Q): N 116.788 116.788 117.178 -0.390 RESID 810 (Q): HA 3.598 3.598 4.191 -0.593 RESID 810 (Q): CA 58.582 58.582 57.859 0.723 RESID 810 (Q): CB 28.199 28.199 28.503 -0.304 RESID 810 (Q): H 8.572 8.572 7.901 0.671 RESID 811 (A): N 121.208 121.208 121.972 -0.764 RESID 811 (A): HA 4.119 4.119 4.192 -0.073 RESID 811 (A): CA 54.911 54.911 53.811 1.100 RESID 811 (A): CB 19.265 19.265 18.869 0.396 RESID 811 (A): H 7.667 7.667 7.649 0.018 RESID 812 (F): N 119.805 119.805 118.852 0.953 RESID 812 (F): HA 3.980 3.980 4.360 -0.380 RESID 812 (F): CA 61.740 61.740 62.104 -0.364 RESID 812 (F): CB 39.670 39.670 38.635 1.035 RESID 812 (F): H 8.400 8.400 8.393 0.007 RESID 813 (I): N 118.098 118.098 118.773 -0.675 RESID 813 (I): HA 3.146 3.146 4.007 -0.861 RESID 813 (I): CA 63.299 63.299 62.504 0.795 RESID 813 (I): CB 36.202 36.202 36.393 -0.191 RESID 813 (I): H 8.364 8.364 7.907 0.457 RESID 814 (D): N 123.528 123.528 120.572 2.956 RESID 814 (D): HA 4.196 4.196 4.371 -0.175 RESID 814 (D): CA 57.680 57.680 57.517 0.163 RESID 814 (D): CB 40.236 40.236 40.768 -0.532 RESID 814 (D): H 8.221 8.221 7.911 0.310 RESID 815 (F): N 120.584 120.584 119.759 0.825 RESID 815 (F): HA 4.129 4.129 4.456 -0.327 RESID 815 (F): CA 61.084 61.084 60.627 0.457 RESID 815 (F): CB 39.698 39.698 39.690 0.008 RESID 815 (F): H 7.887 7.887 7.880 0.007 RESID 816 (M): N 116.960 116.960 118.411 -1.451 RESID 816 (M): HA 3.782 3.782 4.112 -0.330 RESID 816 (M): CA 55.662 55.662 56.879 -1.217 RESID 816 (M): CB 30.033 30.033 31.750 -1.717 RESID 816 (M): H 8.372 8.372 8.045 0.327 RESID 817 (S): N 114.277 114.277 112.940 1.337 RESID 817 (S): HA 4.194 4.194 4.350 -0.156 RESID 817 (S): CA 60.521 60.521 60.883 -0.362 RESID 817 (S): CB 63.185 63.185 63.593 -0.408 RESID 817 (S): H 8.074 8.074 8.377 -0.303 RESID 818 (R): N 121.493 121.493 121.452 0.041 RESID 818 (R): HA 4.124 4.124 4.021 0.103 RESID 818 (R): CA 57.684 57.684 57.913 -0.229 RESID 818 (R): CB 30.315 30.315 29.187 1.128 RESID 818 (R): H 7.288 7.288 7.316 -0.028 RESID 819 (E): N 119.737 119.737 118.469 1.268 RESID 819 (E): HA 4.101 4.101 4.071 0.030 RESID 819 (E): CA 57.066 57.066 58.864 -1.798 RESID 819 (E): CB 30.491 30.491 29.187 1.304 RESID 819 (E): H 8.045 8.045 7.679 0.366 RESID 820 (T): N 112.128 112.128 109.422 2.706 RESID 820 (T): HA 4.280 4.280 2.905 1.375 RESID 820 (T): CA 62.055 62.055 62.493 -0.438 RESID 820 (T): CB 69.828 69.828 68.207 1.621 RESID 820 (T): H 7.760 7.760 7.271 0.489 RESID 821 (A): N 126.098 126.098 123.446 2.652 RESID 821 (A): HA 4.284 4.284 4.285 -0.001 RESID 821 (A): CA 52.726 52.726 51.093 1.633 RESID 821 (A): CB 19.304 19.304 19.925 -0.621 RESID 821 (A): H 7.957 7.957 7.223 0.734 RESID 822 (D): N 119.904 119.904 117.482 2.422 RESID 822 (D): HA 4.613 4.613 4.877 -0.264 RESID 822 (D): CA 54.335 54.335 53.645 0.690 RESID 822 (D): CB 41.032 41.032 42.791 -1.759 RESID 822 (D): H 8.352 8.352 8.325 0.027 RESID 823 (T): N 114.142 114.142 114.047 0.095 RESID 823 (T): HA 4.278 4.278 4.728 -0.450 RESID 823 (T): CA 62.117 62.117 61.338 0.779 RESID 823 (T): CB 69.584 69.584 72.382 -2.797 RESID 823 (T): H 8.079 8.079 8.282 -0.203 RESID 824 (D): N 123.261 123.261 120.949 2.312 RESID 824 (D): HA 4.657 4.657 4.660 -0.003 RESID 824 (D): CA 54.786 54.786 56.606 -1.820 RESID 824 (D): CB 41.085 41.085 41.261 -0.176 RESID 824 (D): H 8.431 8.431 8.863 -0.432 RESID 825 (T): N 114.932 114.932 114.053 0.879 RESID 825 (T): HA 4.161 4.161 4.146 0.015 RESID 825 (T): CA 63.109 63.109 65.051 -1.942 RESID 825 (T): CB 69.455 69.455 68.138 1.317 RESID 825 (T): H 8.155 8.155 8.627 -0.472 RESID 826 (A): N 124.961 124.961 125.165 -0.204 RESID 826 (A): HA 4.160 4.160 4.018 0.142 RESID 826 (A): CA 54.392 54.392 54.463 -0.071 RESID 826 (A): CB 18.610 18.610 18.038 0.572 RESID 826 (A): H 8.379 8.379 8.083 0.296 RESID 827 (D): N 117.765 117.765 117.792 -0.027 RESID 827 (D): HA 4.425 4.425 4.306 0.119 RESID 827 (D): CA 56.051 56.051 57.169 -1.118 RESID 827 (D): CB 40.559 40.559 41.032 -0.473 RESID 827 (D): H 8.250 8.250 7.811 0.439 RESID 828 (Q): N 120.523 120.523 117.862 2.661 RESID 828 (Q): HA 4.091 4.091 4.072 0.019 RESID 828 (Q): CA 57.814 57.814 58.187 -0.373 RESID 828 (Q): CB 28.549 28.549 28.984 -0.435 RESID 828 (Q): H 8.076 8.076 7.792 0.284 RESID 829 (V): N 120.970 120.970 118.699 2.271 RESID 829 (V): HA 3.525 3.525 3.850 -0.325 RESID 829 (V): CA 65.194 65.194 64.232 0.962 RESID 829 (V): CB 31.541 31.541 32.589 -1.048 RESID 829 (V): H 8.051 8.051 7.294 0.757 RESID 830 (M): N 119.572 119.572 118.477 1.095 RESID 830 (M): HA 4.006 4.006 3.300 0.706 RESID 830 (M): CA 57.977 57.977 56.855 1.122 RESID 830 (M): CB 31.995 31.995 30.956 1.039 RESID 830 (M): H 8.110 8.110 8.319 -0.209 RESID 831 (A): N 121.059 121.059 122.798 -1.739 RESID 831 (A): HA 4.045 4.045 3.950 0.095 RESID 831 (A): CA 54.501 54.501 54.378 0.123 RESID 831 (A): CB 18.067 18.067 17.753 0.314 RESID 831 (A): H 7.836 7.836 7.844 -0.008 RESID 832 (S): N 114.256 114.256 115.702 -1.446 RESID 832 (S): HA 4.141 4.141 4.094 0.047 RESID 832 (S): CA 60.845 60.845 61.485 -0.640 RESID 832 (S): CB 62.613 62.613 62.785 -0.172 RESID 832 (S): H 7.714 7.714 7.631 0.083 RESID 833 (F): N 121.847 121.847 120.122 1.725 RESID 833 (F): HA 3.823 3.823 4.116 -0.293 RESID 833 (F): CA 58.627 58.627 58.973 -0.346 RESID 833 (F): CB 38.127 38.127 37.967 0.160 RESID 833 (F): H 7.740 7.740 7.619 0.121 RESID 834 (K): N 118.759 118.759 119.946 -1.187 RESID 834 (K): HA 3.589 3.589 3.779 -0.190 RESID 834 (K): CA 59.384 59.384 58.324 1.060 RESID 834 (K): CB 32.143 32.143 31.857 0.286 RESID 834 (K): H 7.843 7.843 7.720 0.123 RESID 835 (I): N 118.537 118.537 119.529 -0.992 RESID 835 (I): HA 3.736 3.736 3.801 -0.065 RESID 835 (I): CA 63.714 63.714 64.295 -0.581 RESID 835 (I): CB 37.825 37.825 38.173 -0.348 RESID 835 (I): H 7.315 7.315 7.378 -0.063 RESID 836 (L): N 121.201 121.201 119.981 1.220 RESID 836 (L): HA 3.955 3.955 3.818 0.137 RESID 836 (L): CA 57.074 57.074 57.297 -0.223 RESID 836 (L): CB 42.415 42.415 42.275 0.140 RESID 836 (L): H 7.625 7.625 7.950 -0.325 RESID 837 (A): N 119.184 119.184 118.108 1.076 RESID 837 (A): HA 3.895 3.895 3.922 -0.027 RESID 837 (A): CA 53.301 53.301 54.054 -0.753 RESID 837 (A): CB 19.338 19.338 18.951 0.387 RESID 837 (A): H 8.099 8.099 7.783 0.316 RESID 838 (G): N 107.030 107.030 106.759 0.271 RESID 838 (G): CA 46.918 46.918 46.654 0.264 RESID 838 (G): H 7.676 7.676 8.124 -0.448 RESID 839 (D): N 122.291 122.291 124.243 -1.952 RESID 839 (D): HA 4.477 4.477 4.874 -0.397 RESID 839 (D): CA 54.511 54.511 53.536 0.975 RESID 839 (D): CB 40.181 40.181 42.415 -2.234 RESID 839 (D): H 8.704 8.704 8.087 0.617 RESID 840 (K): N 117.582 117.582 120.427 -2.845 RESID 840 (K): HA 4.301 4.301 4.324 -0.023 RESID 840 (K): CA 55.780 55.780 56.102 -0.322 RESID 840 (K): CB 33.710 33.710 32.776 0.934 RESID 840 (K): H 7.583 7.583 7.510 0.073 RESID 841 (N): N 116.678 116.678 116.658 0.020 RESID 841 (N): HA 4.611 4.611 4.580 0.031 RESID 841 (N): CA 53.466 53.466 54.141 -0.675 RESID 841 (N): CB 39.155 39.155 39.075 0.080 RESID 841 (N): H 8.693 8.693 8.986 -0.293 RESID 842 (Y): N 112.236 112.236 113.823 -1.587 RESID 842 (Y): HA 4.986 4.986 4.833 0.153 RESID 842 (Y): CA 54.918 54.918 56.376 -1.458 RESID 842 (Y): CB 40.595 40.595 40.331 0.264 RESID 842 (Y): H 6.637 6.637 7.264 -0.627 RESID 843 (I): N 115.475 115.475 121.478 -6.003 RESID 843 (I): HA 4.792 4.792 4.787 0.005 RESID 843 (I): CA 58.957 58.957 58.253 0.704 RESID 843 (I): CB 43.009 43.009 43.014 -0.005 RESID 843 (I): H 8.630 8.630 9.286 -0.656 RESID 844 (T): N 117.169 117.169 118.153 -0.984 RESID 844 (T): HA 5.370 5.370 5.243 0.127 RESID 844 (T): CA 60.177 60.177 60.163 0.014 RESID 844 (T): CB 71.088 71.088 70.673 0.415 RESID 844 (T): H 9.330 9.330 9.215 0.115 RESID 845 (M): N 119.860 119.860 120.384 -0.524 RESID 845 (M): HA 3.824 3.824 4.015 -0.191 RESID 845 (M): CA 60.321 60.321 60.587 -0.266 RESID 845 (M): CB 33.030 33.030 32.145 0.885 RESID 845 (M): H 8.556 8.556 8.651 -0.095 RESID 846 (D): N 116.363 116.363 118.358 -1.995 RESID 846 (D): HA 4.280 4.280 4.396 -0.116 RESID 846 (D): CA 57.404 57.404 56.776 0.628 RESID 846 (D): CB 40.584 40.584 40.712 -0.127 RESID 846 (D): H 8.377 8.377 8.659 -0.282 RESID 847 (E): N 120.577 120.577 118.035 2.542 RESID 847 (E): HA 3.854 3.854 4.137 -0.283 RESID 847 (E): CA 59.657 59.657 58.730 0.927 RESID 847 (E): CB 29.660 29.660 30.061 -0.401 RESID 847 (E): H 7.855 7.855 7.653 0.202 RESID 848 (L): N 118.714 118.714 119.748 -1.034 RESID 848 (L): HA 3.822 3.822 4.075 -0.253 RESID 848 (L): CA 58.725 58.725 57.784 0.941 RESID 848 (L): CB 42.457 42.457 41.933 0.524 RESID 848 (L): H 7.849 7.849 7.632 0.217 RESID 849 (R): N 113.972 113.972 115.494 -1.522 RESID 849 (R): HA 3.924 3.924 4.389 -0.465 RESID 849 (R): CA 58.595 58.595 57.630 0.965 RESID 849 (R): CB 30.100 30.100 29.745 0.354 RESID 849 (R): H 8.053 8.053 8.029 0.024 RESID 850 (R): N 118.178 118.178 119.015 -0.837 RESID 850 (R): HA 4.193 4.193 4.337 -0.144 RESID 850 (R): CA 58.245 58.245 58.164 0.081 RESID 850 (R): CB 31.120 31.120 30.831 0.289 RESID 850 (R): H 7.743 7.743 7.584 0.159 RESID 851 (E): N 115.518 115.518 119.030 -3.512 RESID 851 (E): HA 4.350 4.350 4.328 0.022 RESID 851 (E): CA 56.886 56.886 57.650 -0.764 RESID 851 (E): CB 31.590 31.590 30.737 0.853 RESID 851 (E): H 7.596 7.596 7.738 -0.142 RESID 852 (L): N 119.148 119.148 122.644 -3.496 RESID 852 (L): HA 4.894 4.894 4.940 -0.046 RESID 852 (L): CA 52.174 52.174 50.929 1.245 RESID 852 (L): CB 42.469 42.469 42.007 0.462 RESID 852 (L): H 7.890 7.890 8.017 -0.127 RESID 853 (P): HA 4.347 4.347 4.548 -0.201 RESID 853 (P): CA 65.119 65.119 63.783 1.336 RESID 853 (P): CB 31.631 31.631 30.661 0.970 RESID 854 (P): HA 4.270 4.270 4.537 -0.267 RESID 854 (P): CA 66.336 66.336 62.283 4.053 RESID 854 (P): CB 32.256 32.256 32.831 -0.575 RESID 855 (D): N 114.865 114.865 118.182 -3.317 RESID 855 (D): HA 4.349 4.349 4.325 0.024 RESID 855 (D): CA 56.913 56.913 57.492 -0.579 RESID 855 (D): CB 39.244 39.244 39.588 -0.344 RESID 855 (D): H 8.801 8.801 8.884 -0.083 RESID 856 (Q): N 121.465 121.465 118.739 2.726 RESID 856 (Q): HA 4.199 4.199 4.268 -0.069 RESID 856 (Q): CA 58.317 58.317 58.835 -0.518 RESID 856 (Q): CB 29.247 29.247 28.111 1.136 RESID 856 (Q): H 7.472 7.472 8.116 -0.644 RESID 857 (A): N 122.805 122.805 122.122 0.683 RESID 857 (A): HA 3.799 3.799 3.949 -0.150 RESID 857 (A): CA 56.303 56.303 56.051 0.252 RESID 857 (A): CB 17.944 17.944 18.350 -0.406 RESID 857 (A): H 8.882 8.882 8.246 0.636 RESID 858 (E): N 114.094 114.094 118.861 -4.767 RESID 858 (E): HA 4.024 4.024 4.033 -0.009 RESID 858 (E): CA 58.682 58.682 58.691 -0.009 RESID 858 (E): CB 28.639 28.639 29.039 -0.400 RESID 858 (E): H 8.155 8.155 7.746 0.409 RESID 859 (Y): N 120.665 120.665 122.258 -1.593 RESID 859 (Y): HA 4.084 4.084 4.165 -0.081 RESID 859 (Y): CA 61.006 61.006 61.101 -0.095 RESID 859 (Y): CB 38.687 38.687 38.118 0.569 RESID 859 (Y): H 7.708 7.708 8.425 -0.717 RESID 860 (C): N 115.812 115.812 116.983 -1.171 RESID 860 (C): HA 4.158 4.158 3.332 0.826 RESID 860 (C): CA 64.254 64.254 64.248 0.006 RESID 860 (C): CB 27.304 27.304 26.982 0.322 RESID 860 (C): H 8.113 8.113 7.687 0.426 RESID 861 (I): N 120.078 120.078 120.108 -0.030 RESID 861 (I): HA 3.339 3.339 3.598 -0.259 RESID 861 (I): CA 65.643 65.643 65.348 0.295 RESID 861 (I): CB 38.714 38.714 37.661 1.053 RESID 861 (I): H 8.453 8.453 7.904 0.549 RESID 862 (A): N 116.691 116.691 122.419 -5.728 RESID 862 (A): HA 4.209 4.209 4.069 0.140 RESID 862 (A): CA 53.222 53.222 55.027 -1.805 RESID 862 (A): CB 19.002 19.002 18.806 0.196 RESID 862 (A): H 7.307 7.307 8.206 -0.899 RESID 863 (R): N 117.226 117.226 115.897 1.329 RESID 863 (R): HA 4.274 4.274 4.385 -0.111 RESID 863 (R): CA 56.051 56.051 56.787 -0.736 RESID 863 (R): CB 31.389 31.389 30.667 0.722 RESID 863 (R): H 7.358 7.358 7.531 -0.173 RESID 864 (M): N 117.583 117.583 118.329 -0.746 RESID 864 (M): HA 4.561 4.561 4.457 0.104 RESID 864 (M): CA 54.927 54.927 55.656 -0.729 RESID 864 (M): CB 37.418 37.418 34.359 3.059 RESID 864 (M): H 7.153 7.153 7.410 -0.257 RESID 865 (A): N 124.643 124.643 124.864 -0.221 RESID 865 (A): HA 3.866 3.866 4.736 -0.870 RESID 865 (A): CA 49.194 49.194 49.271 -0.077 RESID 865 (A): CB 18.647 18.647 18.448 0.199 RESID 865 (A): H 8.557 8.557 8.139 0.418 RESID 866 (P): HA 4.496 4.496 4.503 -0.007 RESID 866 (P): CA 62.724 62.724 62.825 -0.101 RESID 866 (P): CB 31.980 31.980 30.425 1.555 RESID 867 (Y): N 122.461 122.461 125.887 -3.426 RESID 867 (Y): HA 4.728 4.728 4.594 0.134 RESID 867 (Y): CA 57.096 57.096 56.161 0.935 RESID 867 (Y): CB 39.175 39.175 37.484 1.691 RESID 867 (Y): H 8.128 8.128 8.107 0.021 RESID 868 (T): HA 4.351 4.351 4.653 -0.302 RESID 868 (T): CA 60.271 60.271 59.756 0.515 RESID 868 (T): CB 68.737 68.737 71.884 -3.147 RESID 869 (G): CA 44.914 44.914 45.426 -0.512 RESID 870 (P): HA 4.329 4.329 4.455 -0.126 RESID 870 (P): CA 64.697 64.697 64.021 0.676 RESID 870 (P): CB 31.579 31.579 32.220 -0.641 RESID 871 (D): N 116.207 116.207 117.950 -1.743 RESID 871 (D): HA 4.604 4.604 4.696 -0.092 RESID 871 (D): CA 52.749 52.749 54.266 -1.517 RESID 871 (D): CB 38.929 38.929 41.009 -2.080 RESID 871 (D): H 9.267 9.267 8.603 0.664 RESID 872 (S): N 112.349 112.349 114.872 -2.523 RESID 872 (S): HA 3.497 3.497 4.593 -1.096 RESID 872 (S): CA 59.065 59.065 57.051 2.014 RESID 872 (S): CB 63.125 63.125 64.386 -1.261 RESID 872 (S): H 7.487 7.487 7.436 0.051 RESID 873 (V): N 113.567 113.567 114.108 -0.541 RESID 873 (V): HA 4.729 4.729 4.599 0.130 RESID 873 (V): CA 58.044 58.044 57.982 0.062 RESID 873 (V): CB 32.911 32.911 31.968 0.943 RESID 873 (V): H 6.411 6.411 8.291 -1.880 RESID 874 (P): HA 4.296 4.296 4.456 -0.160 RESID 874 (P): CA 64.335 64.335 63.988 0.347 RESID 874 (P): CB 31.515 31.515 31.452 0.063 RESID 875 (G): N 112.118 112.118 107.310 4.808 RESID 875 (G): CA 45.557 45.557 44.361 1.196 RESID 875 (G): H 8.800 8.800 7.887 0.913 RESID 876 (A): N 120.262 120.262 124.071 -3.809 RESID 876 (A): HA 4.100 4.100 5.561 -1.461 RESID 876 (A): CA 53.073 53.073 50.310 2.763 RESID 876 (A): CB 20.508 20.508 21.666 -1.158 RESID 876 (A): H 7.762 7.762 7.649 0.113 RESID 877 (L): N 125.695 125.695 121.099 4.596 RESID 877 (L): HA 4.776 4.776 5.128 -0.352 RESID 877 (L): CA 54.269 54.269 53.719 0.550 RESID 877 (L): CB 44.799 44.799 47.002 -2.203 RESID 877 (L): H 9.595 9.595 9.346 0.249 RESID 878 (D): N 119.823 119.823 121.481 -1.658 RESID 878 (D): HA 4.879 4.879 4.619 0.260 RESID 878 (D): CA 51.997 51.997 52.543 -0.546 RESID 878 (D): CB 40.781 40.781 41.655 -0.874 RESID 878 (D): H 9.031 9.031 7.813 1.218 RESID 879 (Y): N 126.556 126.556 124.409 2.147 RESID 879 (Y): HA 4.591 4.591 4.162 0.429 RESID 879 (Y): CA 59.396 59.396 60.004 -0.608 RESID 879 (Y): CB 37.321 37.321 37.704 -0.383 RESID 879 (Y): H 7.456 7.456 8.076 -0.620 RESID 880 (M): N 119.958 119.958 113.402 6.556 RESID 880 (M): HA 4.605 4.605 4.792 -0.187 RESID 880 (M): CA 56.044 56.044 57.037 -0.993 RESID 880 (M): CB 30.101 30.101 33.322 -3.221 RESID 880 (M): H 7.627 7.627 7.373 0.254 RESID 881 (S): N 114.328 114.328 115.854 -1.526 RESID 881 (S): HA 4.471 4.471 4.670 -0.199 RESID 881 (S): CA 58.917 58.917 57.268 1.649 RESID 881 (S): CB 64.447 64.447 63.605 0.842 RESID 881 (S): H 7.726 7.726 8.130 -0.404 RESID 882 (F): N 122.735 122.735 120.140 2.595 RESID 882 (F): HA 4.722 4.722 4.365 0.357 RESID 882 (F): CA 59.231 59.231 57.223 2.008 RESID 882 (F): CB 40.285 40.285 39.053 1.232 RESID 882 (F): H 7.385 7.385 7.435 -0.050 RESID 883 (S): N 120.156 120.156 117.837 2.319 RESID 883 (S): HA 4.299 4.299 4.355 -0.056 RESID 883 (S): CA 57.280 57.280 58.846 -1.566 RESID 883 (S): CB 64.601 64.601 63.734 0.867 RESID 883 (S): H 7.472 7.472 8.127 -0.655 RESID 884 (T): N 110.683 110.683 118.957 -8.274 RESID 884 (T): HA 3.966 3.966 3.891 0.075 RESID 884 (T): CA 63.465 63.465 64.281 -0.816 RESID 884 (T): CB 68.899 68.899 68.782 0.117 RESID 884 (T): H 7.996 7.996 8.288 -0.292 RESID 885 (A): N 125.456 125.456 122.287 3.169 RESID 885 (A): HA 4.236 4.236 4.485 -0.249 RESID 885 (A): CA 52.030 52.030 51.234 0.796 RESID 885 (A): CB 19.225 19.225 18.831 0.395 RESID 885 (A): H 7.905 7.905 8.270 -0.365 RESID 886 (L): N 120.638 120.638 118.180 2.458 RESID 886 (L): HA 4.002 4.002 3.811 0.191 RESID 886 (L): CA 55.462 55.462 56.657 -1.194 RESID 886 (L): CB 42.265 42.265 40.238 2.027 RESID 886 (L): H 8.079 8.079 7.386 0.693 RESID 887 (Y): N 121.526 121.526 116.200 5.326 RESID 887 (Y): HA 4.356 4.356 4.710 -0.354 RESID 887 (Y): CA 58.750 58.750 57.838 0.912 RESID 887 (Y): CB 38.569 38.569 37.126 1.443 RESID 887 (Y): H 8.267 8.267 7.699 0.568 RESID 888 (G): N 112.379 112.379 107.379 5.000 RESID 888 (G): CA 45.090 45.090 44.804 0.285 RESID 888 (G): H 8.087 8.087 7.762 0.325 RESID 889 (E): N 120.255 120.255 120.283 -0.028 RESID 889 (E): HA 4.256 4.256 4.229 0.027 RESID 889 (E): CA 56.445 56.445 57.187 -0.742 RESID 889 (E): CB 30.393 30.393 29.924 0.469 RESID 889 (E): H 7.994 7.994 7.749 0.245 RESID 890 (S): N 116.375 116.375 118.565 -2.190 RESID 890 (S): HA 4.415 4.415 4.919 -0.504 RESID 890 (S): CA 58.204 58.204 57.752 0.452 RESID 890 (S): CB 63.913 63.913 64.388 -0.475 RESID 890 (S): H 8.329 8.329 8.406 -0.077 RESID 891 (D): N 123.017 123.017 119.613 3.404 RESID 891 (D): HA 4.610 4.610 4.964 -0.354 RESID 891 (D): CA 54.371 54.371 53.536 0.835 RESID 891 (D): CB 41.013 41.013 41.968 -0.955 RESID 891 (D): H 8.394 8.394 8.280 0.114 N HA C CA CB H RESID 743 (I): 0.806 -0.009 ----- 0.619 -1.268 0.271 RESID 744 (S): 0.830 -0.331 ----- 0.144 -0.608 0.459 RESID 745 (Q): 0.469 -0.212 ----- -0.197 -0.149 -0.076 RESID 746 (E): -0.888 -0.158 ----- 1.416 -0.444 0.268 RESID 747 (Q): -0.147 -0.638 ----- -0.278 0.268 -0.458 RESID 748 (M): 3.849 -0.265 ----- -1.079 -1.456 0.442 RESID 749 (N): -0.899 -0.003 ----- -0.250 -1.262 0.670 RESID 750 (E): 3.107 0.068 ----- 0.805 -0.360 -0.589 RESID 751 (F): -2.785 0.617 ----- -0.985 -1.637 0.206 RESID 752 (R): 0.378 0.220 ----- 1.513 1.468 0.888 RESID 753 (A): -1.425 -0.137 ----- 0.603 -0.023 0.313 RESID 754 (S): 0.424 0.262 ----- 2.157 0.545 0.629 RESID 755 (F): 2.193 -0.240 ----- 3.164 1.198 1.032 RESID 756 (N): 0.711 0.238 ----- 3.453 -1.203 0.922 RESID 757 (H): -1.628 -0.188 ----- 0.890 -0.267 0.497 RESID 758 (F): -3.566 -0.320 ----- 2.530 -1.682 0.086 RESID 759 (D): -0.570 0.087 ----- -2.725 -2.548 -0.394 RESID 760 (R): -1.457 -0.301 ----- -0.356 -0.412 -0.509 RESID 761 (D): 0.864 -0.230 ----- -1.355 -1.712 -0.291 RESID 762 (H): -1.985 -0.045 ----- -0.107 -2.300 -0.229 RESID 763 (S): 1.648 -0.031 ----- 0.720 0.895 0.753 RESID 764 (G): 6.490 ----- ----- -0.247 ----- 2.306 RESID 765 (T): -3.208 -0.413 ----- -1.967 1.175 -0.273 RESID 766 (L): -0.337 0.102 ----- -1.517 -1.152 0.501 RESID 767 (G): 0.307 ----- ----- 0.303 ----- -0.184 RESID 768 (P): ----- -0.222 ----- 0.910 0.027 ----- RESID 769 (E): -1.615 -0.124 ----- 1.095 -0.081 -0.438 RESID 770 (E): 2.505 0.062 ----- -0.078 1.520 -0.678 RESID 771 (F): -4.918 0.067 ----- -2.034 -0.387 0.216 RESID 772 (K): 1.448 -0.287 ----- 2.262 1.222 0.414 RESID 773 (A): -2.467 -0.085 ----- 1.071 -1.324 -0.132 RESID 774 (C): 3.008 -0.495 ----- -1.228 -1.452 0.004 RESID 775 (L): -0.139 0.198 ----- 1.107 -0.478 0.688 RESID 776 (I): 4.024 1.645 ----- 1.367 0.762 1.719 RESID 777 (S): 5.598 0.078 ----- 1.409 -0.087 0.582 RESID 778 (L): 2.215 -0.041 ----- 0.827 -0.483 0.396 RESID 779 (G): 0.037 ----- ----- 0.368 ----- 0.480 RESID 780 (Y): 1.362 -0.519 ----- 3.886 -0.172 0.684 RESID 781 (D): 6.627 -0.048 ----- -0.322 -0.678 -0.224 RESID 782 (I): 9.404 -0.087 ----- -0.068 -2.622 0.366 RESID 783 (G): 6.478 ----- ----- 0.396 ----- -0.057 RESID 784 (N): 0.023 -0.007 ----- -0.936 -1.263 -0.089 RESID 785 (D): -1.282 -0.010 ----- -0.244 -1.447 0.528 RESID 786 (P): ----- 0.035 ----- 1.014 -0.112 ----- RESID 787 (Q): 0.012 -0.196 ----- 1.335 -0.913 -0.012 RESID 788 (G): 4.276 ----- ----- 0.462 ----- 0.179 RESID 789 (E): -0.173 -0.124 ----- 0.050 0.083 0.082 RESID 790 (A): 0.404 0.042 ----- -0.218 -0.673 0.412 RESID 791 (E): 3.490 0.586 ----- -0.486 -0.400 0.448 RESID 792 (F): -1.594 -0.150 ----- 0.652 0.215 -0.078 RESID 793 (A): -1.507 0.619 ----- 0.555 -0.183 0.512 RESID 794 (R): 1.817 -0.090 ----- 0.391 -0.142 0.374 RESID 795 (I): 1.085 -0.343 ----- 0.547 -0.181 -0.092 RESID 796 (M): 0.590 0.184 ----- -1.794 -1.846 0.362 RESID 797 (S): 1.695 -0.236 ----- 1.361 -0.550 0.178 RESID 798 (I): 4.278 -0.422 ----- 1.057 0.013 -0.492 RESID 799 (V): -3.581 0.155 ----- 1.251 1.852 -0.199 RESID 800 (D): 1.730 0.273 ----- 1.196 -0.302 0.247 RESID 801 (P): ----- -0.017 ----- 0.512 0.175 ----- RESID 802 (N): -0.289 0.006 ----- 0.183 -1.601 1.057 RESID 803 (R): 1.294 -0.399 ----- 0.115 -0.753 -0.437 RESID 804 (L): 6.534 -0.497 ----- 2.135 1.538 2.940 RESID 805 (G): 2.060 ----- ----- -0.903 ----- 2.555 RESID 806 (V): -4.202 0.309 ----- -1.230 1.424 -0.193 RESID 807 (V): 0.130 -0.304 ----- 0.976 1.404 0.116 RESID 808 (T): -0.013 0.003 ----- 1.679 -0.754 0.501 RESID 809 (F): 3.296 -0.837 ----- 0.465 0.735 1.249 RESID 810 (Q): -0.390 -0.593 ----- 0.723 -0.304 0.671 RESID 811 (A): -0.764 -0.073 ----- 1.100 0.396 0.018 RESID 812 (F): 0.953 -0.380 ----- -0.364 1.035 0.007 RESID 813 (I): -0.675 -0.861 ----- 0.795 -0.191 0.457 RESID 814 (D): 2.956 -0.175 ----- 0.163 -0.532 0.310 RESID 815 (F): 0.825 -0.327 ----- 0.457 0.008 0.007 RESID 816 (M): -1.451 -0.330 ----- -1.217 -1.717 0.327 RESID 817 (S): 1.337 -0.156 ----- -0.362 -0.408 -0.303 RESID 818 (R): 0.041 0.103 ----- -0.229 1.128 -0.028 RESID 819 (E): 1.268 0.030 ----- -1.798 1.304 0.366 RESID 820 (T): 2.706 1.375 ----- -0.438 1.621 0.489 RESID 821 (A): 2.652 -0.001 ----- 1.633 -0.621 0.734 RESID 822 (D): 2.422 -0.264 ----- 0.690 -1.759 0.027 RESID 823 (T): 0.095 -0.450 ----- 0.779 -2.797 -0.203 RESID 824 (D): 2.312 -0.003 ----- -1.820 -0.176 -0.432 RESID 825 (T): 0.879 0.015 ----- -1.942 1.317 -0.472 RESID 826 (A): -0.204 0.142 ----- -0.071 0.572 0.296 RESID 827 (D): -0.027 0.119 ----- -1.118 -0.473 0.439 RESID 828 (Q): 2.661 0.019 ----- -0.373 -0.435 0.284 RESID 829 (V): 2.271 -0.325 ----- 0.962 -1.048 0.757 RESID 830 (M): 1.095 0.706 ----- 1.122 1.039 -0.209 RESID 831 (A): -1.739 0.095 ----- 0.123 0.314 -0.008 RESID 832 (S): -1.446 0.047 ----- -0.640 -0.172 0.083 RESID 833 (F): 1.725 -0.293 ----- -0.346 0.160 0.121 RESID 834 (K): -1.187 -0.190 ----- 1.060 0.286 0.123 RESID 835 (I): -0.992 -0.065 ----- -0.581 -0.348 -0.063 RESID 836 (L): 1.220 0.137 ----- -0.223 0.140 -0.325 RESID 837 (A): 1.076 -0.027 ----- -0.753 0.387 0.316 RESID 838 (G): 0.271 ----- ----- 0.264 ----- -0.448 RESID 839 (D): -1.952 -0.397 ----- 0.975 -2.234 0.617 RESID 840 (K): -2.845 -0.023 ----- -0.322 0.934 0.073 RESID 841 (N): 0.020 0.031 ----- -0.675 0.080 -0.293 RESID 842 (Y): -1.587 0.153 ----- -1.458 0.264 -0.627 RESID 843 (I): -6.003 0.005 ----- 0.704 -0.005 -0.656 RESID 844 (T): -0.984 0.127 ----- 0.014 0.415 0.115 RESID 845 (M): -0.524 -0.191 ----- -0.266 0.885 -0.095 RESID 846 (D): -1.995 -0.116 ----- 0.628 -0.127 -0.282 RESID 847 (E): 2.542 -0.283 ----- 0.927 -0.401 0.202 RESID 848 (L): -1.034 -0.253 ----- 0.941 0.524 0.217 RESID 849 (R): -1.522 -0.465 ----- 0.965 0.354 0.024 RESID 850 (R): -0.837 -0.144 ----- 0.081 0.289 0.159 RESID 851 (E): -3.512 0.022 ----- -0.764 0.853 -0.142 RESID 852 (L): -3.496 -0.046 ----- 1.245 0.462 -0.127 RESID 853 (P): ----- -0.201 ----- 1.336 0.970 ----- RESID 854 (P): ----- -0.267 ----- 4.053 -0.575 ----- RESID 855 (D): -3.317 0.024 ----- -0.579 -0.344 -0.083 RESID 856 (Q): 2.726 -0.069 ----- -0.518 1.136 -0.644 RESID 857 (A): 0.683 -0.150 ----- 0.252 -0.406 0.636 RESID 858 (E): -4.767 -0.009 ----- -0.009 -0.400 0.409 RESID 859 (Y): -1.593 -0.081 ----- -0.095 0.569 -0.717 RESID 860 (C): -1.171 0.826 ----- 0.006 0.322 0.426 RESID 861 (I): -0.030 -0.259 ----- 0.295 1.053 0.549 RESID 862 (A): -5.728 0.140 ----- -1.805 0.196 -0.899 RESID 863 (R): 1.329 -0.111 ----- -0.736 0.722 -0.173 RESID 864 (M): -0.746 0.104 ----- -0.729 3.059 -0.257 RESID 865 (A): -0.221 -0.870 ----- -0.077 0.199 0.418 RESID 866 (P): ----- -0.007 ----- -0.101 1.555 ----- RESID 867 (Y): -3.426 0.134 ----- 0.935 1.691 0.021 RESID 868 (T): ----- -0.302 ----- 0.515 -3.147 ----- RESID 869 (G): ----- ----- ----- -0.512 ----- ----- RESID 870 (P): ----- -0.126 ----- 0.676 -0.641 ----- RESID 871 (D): -1.743 -0.092 ----- -1.517 -2.080 0.664 RESID 872 (S): -2.523 -1.096 ----- 2.014 -1.261 0.051 RESID 873 (V): -0.541 0.130 ----- 0.062 0.943 -1.880 RESID 874 (P): ----- -0.160 ----- 0.347 0.063 ----- RESID 875 (G): 4.808 ----- ----- 1.196 ----- 0.913 RESID 876 (A): -3.809 -1.461 ----- 2.763 -1.158 0.113 RESID 877 (L): 4.596 -0.352 ----- 0.550 -2.203 0.249 RESID 878 (D): -1.658 0.260 ----- -0.546 -0.874 1.218 RESID 879 (Y): 2.147 0.429 ----- -0.608 -0.383 -0.620 RESID 880 (M): 6.556 -0.187 ----- -0.993 -3.221 0.254 RESID 881 (S): -1.526 -0.199 ----- 1.649 0.842 -0.404 RESID 882 (F): 2.595 0.357 ----- 2.008 1.232 -0.050 RESID 883 (S): 2.319 -0.056 ----- -1.566 0.867 -0.655 RESID 884 (T): -8.274 0.075 ----- -0.816 0.117 -0.292 RESID 885 (A): 3.169 -0.249 ----- 0.796 0.395 -0.365 RESID 886 (L): 2.458 0.191 ----- -1.194 2.027 0.693 RESID 887 (Y): 5.326 -0.354 ----- 0.912 1.443 0.568 RESID 888 (G): 5.000 ----- ----- 0.285 ----- 0.325 RESID 889 (E): -0.028 0.027 ----- -0.742 0.469 0.245 RESID 890 (S): -2.190 -0.504 ----- 0.452 -0.475 -0.077 RESID 891 (D): 3.404 -0.354 ----- 0.835 -0.955 0.114 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 139 Average Difference: -0.409 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 160 Average Difference: 0.052 +/- 0.369 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: 1.215 ppm Count: 150 Average Difference: -0.230 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 140 Average Difference: 0.120 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 139 Average Difference: -0.178 +/- 0.603 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.084 0.441 RESID 742 (S): CA 58.148 58.148 59.844 -1.696 RESID 742 (S): CB 63.791 63.791 62.891 0.900 RESID 743 (I): N 122.172 122.172 121.511 0.661 RESID 743 (I): HA 4.362 4.362 4.004 0.358 RESID 743 (I): CA 60.421 60.421 62.283 -1.862 RESID 743 (I): CB 39.166 39.166 38.568 0.598 RESID 743 (I): H 8.132 8.132 8.433 -0.301 RESID 744 (S): N 123.144 123.144 120.603 2.541 RESID 744 (S): HA 4.449 4.449 4.594 -0.145 RESID 744 (S): CA 57.463 57.463 56.795 0.668 RESID 744 (S): CB 65.219 65.219 64.937 0.282 RESID 744 (S): H 8.848 8.848 8.577 0.271 RESID 745 (Q): N 121.619 121.619 124.451 -2.832 RESID 745 (Q): HA 3.952 3.952 4.111 -0.159 RESID 745 (Q): CA 58.768 58.768 59.141 -0.373 RESID 745 (Q): CB 28.512 28.512 28.692 -0.180 RESID 745 (Q): H 9.042 9.042 9.001 0.041 RESID 746 (E): N 118.648 118.648 119.076 -0.428 RESID 746 (E): HA 4.004 4.004 4.167 -0.163 RESID 746 (E): CA 60.223 60.223 58.813 1.410 RESID 746 (E): CB 28.854 28.854 29.650 -0.796 RESID 746 (E): H 8.721 8.721 7.723 0.998 RESID 747 (Q): N 120.463 120.463 119.875 0.588 RESID 747 (Q): HA 3.766 3.766 4.138 -0.372 RESID 747 (Q): CA 58.306 58.306 59.030 -0.724 RESID 747 (Q): CB 28.948 28.948 28.194 0.754 RESID 747 (Q): H 7.838 7.838 8.476 -0.638 RESID 748 (M): N 119.252 119.252 115.222 4.030 RESID 748 (M): HA 4.200 4.200 4.443 -0.243 RESID 748 (M): CA 58.096 58.096 59.208 -1.111 RESID 748 (M): CB 30.900 30.900 32.367 -1.467 RESID 748 (M): H 8.473 8.473 8.329 0.144 RESID 749 (N): N 117.740 117.740 118.916 -1.176 RESID 749 (N): HA 4.474 4.474 4.508 -0.034 RESID 749 (N): CA 55.795 55.795 55.939 -0.144 RESID 749 (N): CB 37.413 37.413 38.697 -1.284 RESID 749 (N): H 8.334 8.334 7.582 0.752 RESID 750 (E): N 122.848 122.848 119.982 2.866 RESID 750 (E): HA 4.204 4.204 4.124 0.080 RESID 750 (E): CA 59.341 59.341 58.740 0.601 RESID 750 (E): CB 29.184 29.184 29.322 -0.138 RESID 750 (E): H 7.838 7.838 8.350 -0.512 RESID 751 (F): N 120.177 120.177 122.451 -2.274 RESID 751 (F): HA 5.021 5.021 4.353 0.668 RESID 751 (F): CA 58.353 58.353 59.688 -1.335 RESID 751 (F): CB 37.797 37.797 39.565 -1.768 RESID 751 (F): H 8.785 8.785 8.464 0.321 RESID 752 (R): N 120.528 120.528 120.133 0.395 RESID 752 (R): HA 4.160 4.160 3.957 0.203 RESID 752 (R): CA 59.704 59.704 58.312 1.392 RESID 752 (R): CB 29.968 29.968 28.660 1.308 RESID 752 (R): H 9.016 9.016 8.146 0.870 RESID 753 (A): N 121.112 121.112 122.443 -1.331 RESID 753 (A): HA 4.245 4.245 4.479 -0.234 RESID 753 (A): CA 55.331 55.331 54.578 0.753 RESID 753 (A): CB 17.823 17.823 17.831 -0.008 RESID 753 (A): H 8.100 8.100 7.785 0.315 RESID 754 (S): N 115.589 115.589 115.080 0.509 RESID 754 (S): HA 4.452 4.452 4.191 0.261 RESID 754 (S): CA 62.675 62.675 59.729 2.946 RESID 754 (S): CB 63.359 63.359 62.629 0.730 RESID 754 (S): H 8.391 8.391 7.789 0.602 RESID 755 (F): N 121.886 121.886 118.922 2.964 RESID 755 (F): HA 3.642 3.642 3.940 -0.298 RESID 755 (F): CA 61.964 61.964 59.141 2.823 RESID 755 (F): CB 39.822 39.822 38.593 1.229 RESID 755 (F): H 8.675 8.675 7.731 0.944 RESID 756 (N): N 113.618 113.618 113.936 -0.318 RESID 756 (N): HA 4.427 4.427 4.037 0.390 RESID 756 (N): CA 55.611 55.611 52.835 2.776 RESID 756 (N): CB 37.838 37.838 39.026 -1.188 RESID 756 (N): H 8.593 8.593 7.501 1.092 RESID 757 (H): N 119.679 119.679 121.541 -1.862 RESID 757 (H): HA 4.079 4.079 4.252 -0.173 RESID 757 (H): CA 59.344 59.344 59.308 0.036 RESID 757 (H): CB 29.889 29.889 29.913 -0.024 RESID 757 (H): H 8.139 8.139 7.428 0.711 RESID 758 (F): N 113.051 113.051 116.491 -3.440 RESID 758 (F): HA 4.061 4.061 4.367 -0.306 RESID 758 (F): CA 60.697 60.697 58.351 2.346 RESID 758 (F): CB 38.735 38.735 40.603 -1.868 RESID 758 (F): H 7.585 7.585 7.467 0.118 RESID 759 (D): N 120.916 120.916 121.375 -0.459 RESID 759 (D): HA 4.509 4.509 4.435 0.074 RESID 759 (D): CA 52.171 52.171 54.859 -2.688 RESID 759 (D): CB 38.009 38.009 40.520 -2.511 RESID 759 (D): H 7.423 7.423 7.910 -0.487 RESID 760 (R): N 124.819 124.819 125.406 -0.587 RESID 760 (R): HA 3.768 3.768 4.055 -0.287 RESID 760 (R): CA 58.275 58.275 58.704 -0.429 RESID 760 (R): CB 30.249 30.249 30.630 -0.381 RESID 760 (R): H 7.781 7.781 8.268 -0.487 RESID 761 (D): N 113.673 113.673 113.537 0.136 RESID 761 (D): HA 4.483 4.483 4.709 -0.226 RESID 761 (D): CA 51.977 51.977 53.421 -1.444 RESID 761 (D): CB 39.522 39.522 40.653 -1.131 RESID 761 (D): H 7.821 7.821 8.091 -0.270 RESID 762 (H): N 114.966 114.966 116.827 -1.861 RESID 762 (H): HA 4.161 4.161 4.261 -0.100 RESID 762 (H): CA 56.618 56.618 56.931 -0.313 RESID 762 (H): CB 26.380 26.380 28.975 -2.595 RESID 762 (H): H 7.744 7.744 7.853 -0.109 RESID 763 (S): N 115.077 115.077 113.869 1.208 RESID 763 (S): HA 4.336 4.336 4.362 -0.026 RESID 763 (S): CA 59.860 59.860 59.823 0.037 RESID 763 (S): CB 65.192 65.192 64.052 1.140 RESID 763 (S): H 8.726 8.726 8.739 -0.013 RESID 764 (G): N 116.915 116.915 110.655 6.260 RESID 764 (G): CA 45.449 45.449 45.378 0.071 RESID 764 (G): H 11.017 11.017 8.822 2.195 RESID 765 (T): N 107.334 107.334 109.979 -2.645 RESID 765 (T): HA 4.829 4.829 5.082 -0.253 RESID 765 (T): CA 58.759 58.759 60.188 -1.429 RESID 765 (T): CB 73.383 73.383 72.196 1.187 RESID 765 (T): H 7.693 7.693 8.040 -0.347 RESID 766 (L): N 124.664 124.664 123.837 0.827 RESID 766 (L): HA 4.900 4.900 4.706 0.194 RESID 766 (L): CA 52.339 52.339 53.928 -1.589 RESID 766 (L): CB 42.339 42.339 42.990 -0.651 RESID 766 (L): H 9.209 9.209 8.700 0.509 RESID 767 (G): N 112.024 112.024 111.910 0.114 RESID 767 (G): CA 44.123 44.123 43.851 0.272 RESID 767 (G): H 8.910 8.910 8.322 0.588 RESID 768 (P): HA 4.318 4.318 4.551 -0.233 RESID 768 (P): CA 67.127 67.127 66.246 0.881 RESID 768 (P): CB 32.029 32.029 32.088 -0.059 RESID 769 (E): N 115.246 115.246 118.207 -2.961 RESID 769 (E): HA 3.971 3.971 4.004 -0.033 RESID 769 (E): CA 59.621 59.621 58.816 0.805 RESID 769 (E): CB 28.628 28.628 28.918 -0.290 RESID 769 (E): H 8.622 8.622 8.989 -0.367 RESID 770 (E): N 121.127 121.127 118.625 2.502 RESID 770 (E): HA 4.272 4.272 4.248 0.024 RESID 770 (E): CA 58.497 58.497 58.376 0.121 RESID 770 (E): CB 31.372 31.372 30.023 1.349 RESID 770 (E): H 7.493 7.493 7.894 -0.401 RESID 771 (F): N 117.688 117.688 122.140 -4.452 RESID 771 (F): HA 4.355 4.355 4.281 0.074 RESID 771 (F): CA 58.625 58.625 60.590 -1.965 RESID 771 (F): CB 38.810 38.810 39.477 -0.667 RESID 771 (F): H 9.110 9.110 8.944 0.166 RESID 772 (K): N 119.789 119.789 118.487 1.302 RESID 772 (K): HA 3.313 3.313 3.647 -0.334 RESID 772 (K): CA 60.672 60.672 58.266 2.406 RESID 772 (K): CB 31.979 31.979 30.830 1.149 RESID 772 (K): H 8.594 8.594 8.040 0.554 RESID 773 (A): N 118.461 118.461 120.724 -2.263 RESID 773 (A): HA 3.881 3.881 3.992 -0.111 RESID 773 (A): CA 55.013 55.013 53.671 1.342 RESID 773 (A): CB 17.629 17.629 19.032 -1.403 RESID 773 (A): H 7.231 7.231 7.399 -0.168 RESID 774 (C): N 120.913 120.913 118.945 1.968 RESID 774 (C): HA 2.435 2.435 2.755 -0.320 RESID 774 (C): CA 61.174 61.174 62.130 -0.957 RESID 774 (C): CB 26.215 26.215 27.575 -1.360 RESID 774 (C): H 7.498 7.498 7.575 -0.077 RESID 775 (L): N 119.201 119.201 118.611 0.590 RESID 775 (L): HA 3.766 3.766 3.554 0.212 RESID 775 (L): CA 57.932 57.932 56.412 1.520 RESID 775 (L): CB 40.950 40.950 41.139 -0.189 RESID 775 (L): H 8.372 8.372 7.535 0.837 RESID 776 (I): N 121.051 121.051 118.422 2.629 RESID 776 (I): HA 4.090 4.090 2.483 1.607 RESID 776 (I): CA 65.244 65.244 64.230 1.014 RESID 776 (I): CB 37.991 37.991 37.161 0.830 RESID 776 (I): H 8.358 8.358 6.674 1.684 RESID 777 (S): N 119.109 119.109 114.424 4.685 RESID 777 (S): HA 4.291 4.291 4.213 0.078 RESID 777 (S): CA 61.725 61.725 60.921 0.804 RESID 777 (S): CB 62.995 62.995 63.077 -0.082 RESID 777 (S): H 7.822 7.822 7.516 0.306 RESID 778 (L): N 121.208 121.208 116.717 4.491 RESID 778 (L): HA 4.506 4.506 4.310 0.196 RESID 778 (L): CA 54.999 54.999 53.932 1.067 RESID 778 (L): CB 42.670 42.670 41.934 0.736 RESID 778 (L): H 7.671 7.671 7.070 0.601 RESID 779 (G): N 106.232 106.232 106.470 -0.238 RESID 779 (G): CA 45.287 45.287 44.943 0.344 RESID 779 (G): H 7.897 7.897 7.288 0.609 RESID 780 (Y): N 120.772 120.772 119.553 1.219 RESID 780 (Y): HA 4.142 4.142 4.639 -0.497 RESID 780 (Y): CA 59.231 59.231 55.290 3.941 RESID 780 (Y): CB 38.341 38.341 38.552 -0.211 RESID 780 (Y): H 8.072 8.072 7.579 0.493 RESID 781 (D): N 124.304 124.304 117.900 6.404 RESID 781 (D): HA 4.665 4.665 4.654 0.011 RESID 781 (D): CA 53.148 53.148 53.970 -0.822 RESID 781 (D): CB 39.804 39.804 40.555 -0.751 RESID 781 (D): H 8.862 8.862 9.061 -0.199 RESID 782 (I): N 122.271 122.271 113.011 9.260 RESID 782 (I): HA 4.341 4.341 4.496 -0.155 RESID 782 (I): CA 58.992 58.992 59.056 -0.064 RESID 782 (I): CB 37.907 37.907 40.458 -2.550 RESID 782 (I): H 7.344 7.344 6.907 0.437 RESID 783 (G): N 112.322 112.322 106.230 6.092 RESID 783 (G): CA 44.523 44.523 44.223 0.300 RESID 783 (G): H 8.122 8.122 8.234 -0.112 RESID 784 (N): N 118.727 118.727 117.385 1.342 RESID 784 (N): HA 4.882 4.882 4.753 0.129 RESID 784 (N): CA 52.098 52.098 52.801 -0.703 RESID 784 (N): CB 37.424 37.424 39.103 -1.679 RESID 784 (N): H 8.452 8.452 8.557 -0.105 RESID 785 (D): N 119.826 119.826 119.225 0.601 RESID 785 (D): HA 4.778 4.778 4.729 0.049 RESID 785 (D): CA 52.164 52.164 52.519 -0.355 RESID 785 (D): CB 39.657 39.657 40.930 -1.273 RESID 785 (D): H 8.145 8.145 7.908 0.237 RESID 786 (P): HA 4.271 4.271 4.329 -0.058 RESID 786 (P): CA 66.265 66.265 65.371 0.894 RESID 786 (P): CB 32.011 32.011 32.170 -0.159 RESID 787 (Q): N 118.097 118.097 117.271 0.826 RESID 787 (Q): HA 4.141 4.141 4.099 0.042 RESID 787 (Q): CA 59.115 59.115 58.630 0.485 RESID 787 (Q): CB 27.732 27.732 28.194 -0.462 RESID 787 (Q): H 8.409 8.409 8.618 -0.209 RESID 788 (G): N 113.421 113.421 107.367 6.054 RESID 788 (G): CA 47.317 47.317 45.964 1.353 RESID 788 (G): H 8.644 8.644 7.633 1.011 RESID 789 (E): N 121.223 121.223 122.596 -1.373 RESID 789 (E): HA 4.148 4.148 4.258 -0.110 RESID 789 (E): CA 59.344 59.344 59.490 -0.146 RESID 789 (E): CB 29.435 29.435 29.672 -0.237 RESID 789 (E): H 8.514 8.514 8.710 -0.196 RESID 790 (A): N 122.879 122.879 122.173 0.706 RESID 790 (A): HA 4.247 4.247 4.140 0.107 RESID 790 (A): CA 54.907 54.907 55.322 -0.415 RESID 790 (A): CB 17.780 17.780 18.237 -0.457 RESID 790 (A): H 8.024 8.024 7.673 0.351 RESID 791 (E): N 122.622 122.622 118.772 3.850 RESID 791 (E): HA 4.687 4.687 4.146 0.541 RESID 791 (E): CA 58.134 58.134 58.358 -0.224 RESID 791 (E): CB 29.061 29.061 29.486 -0.425 RESID 791 (E): H 8.280 8.280 7.699 0.581 RESID 792 (F): N 119.949 119.949 121.623 -1.674 RESID 792 (F): HA 4.038 4.038 4.229 -0.191 RESID 792 (F): CA 61.812 61.812 61.165 0.647 RESID 792 (F): CB 38.598 38.598 38.505 0.093 RESID 792 (F): H 8.722 8.722 8.780 -0.058 RESID 793 (A): N 119.652 119.652 121.486 -1.834 RESID 793 (A): HA 3.854 3.854 3.302 0.552 RESID 793 (A): CA 54.902 54.902 54.397 0.505 RESID 793 (A): CB 17.628 17.628 17.825 -0.196 RESID 793 (A): H 8.163 8.163 8.119 0.044 RESID 794 (R): N 121.092 121.092 119.376 1.716 RESID 794 (R): HA 3.910 3.910 4.005 -0.095 RESID 794 (R): CA 59.471 59.471 59.081 0.390 RESID 794 (R): CB 30.092 30.092 30.205 -0.113 RESID 794 (R): H 8.034 8.034 7.554 0.480 RESID 795 (I): N 121.394 121.394 120.457 0.937 RESID 795 (I): HA 3.388 3.388 3.722 -0.334 RESID 795 (I): CA 65.848 65.848 65.337 0.511 RESID 795 (I): CB 38.209 38.209 38.343 -0.134 RESID 795 (I): H 8.049 8.049 8.199 -0.150 RESID 796 (M): N 119.012 119.012 118.260 0.752 RESID 796 (M): HA 4.155 4.155 3.946 0.209 RESID 796 (M): CA 56.470 56.470 58.519 -2.049 RESID 796 (M): CB 29.892 29.892 31.801 -1.909 RESID 796 (M): H 8.589 8.589 8.160 0.429 RESID 797 (S): N 114.132 114.132 112.780 1.352 RESID 797 (S): HA 4.097 4.097 4.296 -0.199 RESID 797 (S): CA 61.231 61.231 59.821 1.410 RESID 797 (S): CB 62.895 62.895 63.449 -0.554 RESID 797 (S): H 7.732 7.732 7.498 0.234 RESID 798 (I): N 120.873 120.873 116.318 4.555 RESID 798 (I): HA 3.818 3.818 4.173 -0.355 RESID 798 (I): CA 63.875 63.875 62.975 0.900 RESID 798 (I): CB 38.863 38.863 39.060 -0.197 RESID 798 (I): H 7.352 7.352 7.678 -0.326 RESID 799 (V): N 110.552 110.552 112.569 -2.017 RESID 799 (V): HA 4.243 4.243 4.068 0.175 RESID 799 (V): CA 62.616 62.616 61.200 1.416 RESID 799 (V): CB 32.416 32.416 31.340 1.076 RESID 799 (V): H 7.648 7.648 7.790 -0.142 RESID 800 (D): N 119.435 119.435 120.008 -0.573 RESID 800 (D): HA 5.225 5.225 5.047 0.178 RESID 800 (D): CA 51.715 51.715 50.185 1.530 RESID 800 (D): CB 41.086 41.086 41.959 -0.874 RESID 800 (D): H 8.074 8.074 7.494 0.580 RESID 801 (P): HA 4.331 4.331 4.436 -0.105 RESID 801 (P): CA 64.819 64.819 63.958 0.861 RESID 801 (P): CB 31.689 31.689 31.977 -0.288 RESID 802 (N): N 115.164 115.164 115.940 -0.776 RESID 802 (N): HA 4.760 4.760 4.783 -0.023 RESID 802 (N): CA 52.998 52.998 52.967 0.031 RESID 802 (N): CB 37.952 37.952 39.927 -1.975 RESID 802 (N): H 8.949 8.949 7.743 1.206 RESID 803 (R): N 117.446 117.446 116.697 0.749 RESID 803 (R): HA 3.830 3.830 4.146 -0.316 RESID 803 (R): CA 56.888 56.888 57.002 -0.113 RESID 803 (R): CB 26.354 26.354 27.544 -1.190 RESID 803 (R): H 7.958 7.958 7.860 0.098 RESID 804 (L): N 123.307 123.307 117.273 6.034 RESID 804 (L): HA 4.156 4.156 4.627 -0.471 RESID 804 (L): CA 56.373 56.373 54.687 1.686 RESID 804 (L): CB 42.930 42.930 42.146 0.784 RESID 804 (L): H 10.591 10.591 7.856 2.735 RESID 805 (G): N 110.516 110.516 107.655 2.861 RESID 805 (G): CA 44.944 44.944 45.518 -0.574 RESID 805 (G): H 11.001 11.001 9.030 1.971 RESID 806 (V): N 109.840 109.840 114.747 -4.907 RESID 806 (V): HA 4.571 4.571 4.263 0.308 RESID 806 (V): CA 58.566 58.566 60.092 -1.526 RESID 806 (V): CB 36.853 36.853 35.403 1.450 RESID 806 (V): H 6.831 6.831 7.044 -0.213 RESID 807 (V): N 122.184 122.184 121.700 0.484 RESID 807 (V): HA 4.167 4.167 4.250 -0.083 RESID 807 (V): CA 61.644 61.644 60.609 1.035 RESID 807 (V): CB 32.383 32.383 31.108 1.275 RESID 807 (V): H 9.007 9.007 8.826 0.181 RESID 808 (T): N 117.391 117.391 117.347 0.044 RESID 808 (T): HA 4.593 4.593 4.607 -0.014 RESID 808 (T): CA 60.615 60.615 58.502 2.113 RESID 808 (T): CB 70.695 70.695 70.910 -0.215 RESID 808 (T): H 7.925 7.925 7.463 0.462 RESID 809 (F): N 122.236 122.236 119.539 2.697 RESID 809 (F): HA 3.640 3.640 4.459 -0.819 RESID 809 (F): CA 61.749 61.749 61.147 0.603 RESID 809 (F): CB 38.177 38.177 37.594 0.583 RESID 809 (F): H 9.349 9.349 8.031 1.318 RESID 810 (Q): N 116.788 116.788 116.310 0.478 RESID 810 (Q): HA 3.598 3.598 4.209 -0.611 RESID 810 (Q): CA 58.582 58.582 57.722 0.860 RESID 810 (Q): CB 28.199 28.199 28.610 -0.411 RESID 810 (Q): H 8.572 8.572 7.848 0.724 RESID 811 (A): N 121.208 121.208 121.778 -0.570 RESID 811 (A): HA 4.119 4.119 4.237 -0.118 RESID 811 (A): CA 54.911 54.911 53.662 1.249 RESID 811 (A): CB 19.265 19.265 19.102 0.163 RESID 811 (A): H 7.667 7.667 7.717 -0.050 RESID 812 (F): N 119.805 119.805 118.861 0.944 RESID 812 (F): HA 3.980 3.980 4.369 -0.389 RESID 812 (F): CA 61.740 61.740 62.088 -0.348 RESID 812 (F): CB 39.670 39.670 38.679 0.991 RESID 812 (F): H 8.400 8.400 8.327 0.073 RESID 813 (I): N 118.098 118.098 118.924 -0.826 RESID 813 (I): HA 3.146 3.146 3.973 -0.827 RESID 813 (I): CA 63.299 63.299 62.317 0.982 RESID 813 (I): CB 36.202 36.202 36.464 -0.262 RESID 813 (I): H 8.364 8.364 7.984 0.380 RESID 814 (D): N 123.528 123.528 120.443 3.085 RESID 814 (D): HA 4.196 4.196 4.355 -0.159 RESID 814 (D): CA 57.680 57.680 57.859 -0.179 RESID 814 (D): CB 40.236 40.236 40.880 -0.644 RESID 814 (D): H 8.221 8.221 7.903 0.318 RESID 815 (F): N 120.584 120.584 119.533 1.051 RESID 815 (F): HA 4.129 4.129 4.424 -0.295 RESID 815 (F): CA 61.084 61.084 60.618 0.466 RESID 815 (F): CB 39.698 39.698 39.665 0.033 RESID 815 (F): H 7.887 7.887 7.855 0.032 RESID 816 (M): N 116.960 116.960 118.465 -1.505 RESID 816 (M): HA 3.782 3.782 4.045 -0.263 RESID 816 (M): CA 55.662 55.662 57.411 -1.750 RESID 816 (M): CB 30.033 30.033 31.734 -1.701 RESID 816 (M): H 8.372 8.372 8.052 0.320 RESID 817 (S): N 114.277 114.277 112.105 2.172 RESID 817 (S): HA 4.194 4.194 4.363 -0.169 RESID 817 (S): CA 60.521 60.521 60.141 0.380 RESID 817 (S): CB 63.185 63.185 63.465 -0.280 RESID 817 (S): H 8.074 8.074 8.334 -0.260 RESID 818 (R): N 121.493 121.493 121.344 0.149 RESID 818 (R): HA 4.124 4.124 4.127 -0.003 RESID 818 (R): CA 57.684 57.684 57.321 0.363 RESID 818 (R): CB 30.315 30.315 29.565 0.750 RESID 818 (R): H 7.288 7.288 7.819 -0.531 RESID 819 (E): N 119.737 119.737 117.802 1.935 RESID 819 (E): HA 4.101 4.101 4.067 0.034 RESID 819 (E): CA 57.066 57.066 58.403 -1.337 RESID 819 (E): CB 30.491 30.491 29.190 1.301 RESID 819 (E): H 8.045 8.045 7.566 0.479 RESID 820 (T): N 112.128 112.128 110.989 1.139 RESID 820 (T): HA 4.280 4.280 3.898 0.382 RESID 820 (T): CA 62.055 62.055 62.776 -0.721 RESID 820 (T): CB 69.828 69.828 68.855 0.973 RESID 820 (T): H 7.760 7.760 7.363 0.397 RESID 821 (A): N 126.098 126.098 123.191 2.907 RESID 821 (A): HA 4.284 4.284 4.451 -0.167 RESID 821 (A): CA 52.726 52.726 50.300 2.426 RESID 821 (A): CB 19.304 19.304 21.031 -1.727 RESID 821 (A): H 7.957 7.957 7.012 0.945 RESID 822 (D): N 119.904 119.904 119.670 0.234 RESID 822 (D): HA 4.613 4.613 4.690 -0.077 RESID 822 (D): CA 54.335 54.335 54.126 0.209 RESID 822 (D): CB 41.032 41.032 41.948 -0.916 RESID 822 (D): H 8.352 8.352 8.427 -0.075 RESID 823 (T): N 114.142 114.142 112.966 1.176 RESID 823 (T): HA 4.278 4.278 4.577 -0.299 RESID 823 (T): CA 62.117 62.117 61.118 0.999 RESID 823 (T): CB 69.584 69.584 72.317 -2.733 RESID 823 (T): H 8.079 8.079 8.378 -0.299 RESID 824 (D): N 123.261 123.261 123.250 0.011 RESID 824 (D): HA 4.657 4.657 4.575 0.082 RESID 824 (D): CA 54.786 54.786 57.215 -2.429 RESID 824 (D): CB 41.085 41.085 40.819 0.266 RESID 824 (D): H 8.431 8.431 8.978 -0.547 RESID 825 (T): N 114.932 114.932 111.691 3.241 RESID 825 (T): HA 4.161 4.161 4.328 -0.167 RESID 825 (T): CA 63.109 63.109 63.919 -0.810 RESID 825 (T): CB 69.455 69.455 68.472 0.983 RESID 825 (T): H 8.155 8.155 8.396 -0.241 RESID 826 (A): N 124.961 124.961 124.418 0.543 RESID 826 (A): HA 4.160 4.160 4.065 0.095 RESID 826 (A): CA 54.392 54.392 54.674 -0.282 RESID 826 (A): CB 18.610 18.610 18.396 0.214 RESID 826 (A): H 8.379 8.379 7.574 0.805 RESID 827 (D): N 117.765 117.765 117.589 0.176 RESID 827 (D): HA 4.425 4.425 4.380 0.045 RESID 827 (D): CA 56.051 56.051 56.967 -0.916 RESID 827 (D): CB 40.559 40.559 40.957 -0.398 RESID 827 (D): H 8.250 8.250 7.982 0.268 RESID 828 (Q): N 120.523 120.523 117.693 2.830 RESID 828 (Q): HA 4.091 4.091 4.129 -0.038 RESID 828 (Q): CA 57.814 57.814 58.141 -0.327 RESID 828 (Q): CB 28.549 28.549 28.973 -0.424 RESID 828 (Q): H 8.076 8.076 7.842 0.234 RESID 829 (V): N 120.970 120.970 121.007 -0.037 RESID 829 (V): HA 3.525 3.525 3.766 -0.241 RESID 829 (V): CA 65.194 65.194 64.575 0.619 RESID 829 (V): CB 31.541 31.541 31.698 -0.157 RESID 829 (V): H 8.051 8.051 7.269 0.782 RESID 830 (M): N 119.572 119.572 117.629 1.943 RESID 830 (M): HA 4.006 4.006 3.199 0.807 RESID 830 (M): CA 57.977 57.977 57.093 0.884 RESID 830 (M): CB 31.995 31.995 31.461 0.534 RESID 830 (M): H 8.110 8.110 8.067 0.043 RESID 831 (A): N 121.059 121.059 122.716 -1.657 RESID 831 (A): HA 4.045 4.045 3.956 0.089 RESID 831 (A): CA 54.501 54.501 54.249 0.252 RESID 831 (A): CB 18.067 18.067 17.977 0.090 RESID 831 (A): H 7.836 7.836 7.401 0.435 RESID 832 (S): N 114.256 114.256 115.348 -1.092 RESID 832 (S): HA 4.141 4.141 4.066 0.075 RESID 832 (S): CA 60.845 60.845 61.145 -0.300 RESID 832 (S): CB 62.613 62.613 62.896 -0.283 RESID 832 (S): H 7.714 7.714 7.564 0.150 RESID 833 (F): N 121.847 121.847 120.636 1.211 RESID 833 (F): HA 3.823 3.823 4.248 -0.425 RESID 833 (F): CA 58.627 58.627 57.717 0.910 RESID 833 (F): CB 38.127 38.127 37.755 0.372 RESID 833 (F): H 7.740 7.740 7.438 0.302 RESID 834 (K): N 118.759 118.759 120.453 -1.694 RESID 834 (K): HA 3.589 3.589 3.511 0.078 RESID 834 (K): CA 59.384 59.384 58.533 0.850 RESID 834 (K): CB 32.143 32.143 31.779 0.364 RESID 834 (K): H 7.843 7.843 7.704 0.139 RESID 835 (I): N 118.537 118.537 119.534 -0.997 RESID 835 (I): HA 3.736 3.736 3.732 0.004 RESID 835 (I): CA 63.714 63.714 64.539 -0.825 RESID 835 (I): CB 37.825 37.825 37.855 -0.030 RESID 835 (I): H 7.315 7.315 7.145 0.170 RESID 836 (L): N 121.201 121.201 118.919 2.282 RESID 836 (L): HA 3.955 3.955 3.842 0.113 RESID 836 (L): CA 57.074 57.074 57.005 0.069 RESID 836 (L): CB 42.415 42.415 42.069 0.346 RESID 836 (L): H 7.625 7.625 7.812 -0.187 RESID 837 (A): N 119.184 119.184 118.673 0.511 RESID 837 (A): HA 3.895 3.895 3.884 0.011 RESID 837 (A): CA 53.301 53.301 53.934 -0.633 RESID 837 (A): CB 19.338 19.338 19.067 0.271 RESID 837 (A): H 8.099 8.099 7.743 0.356 RESID 838 (G): N 107.030 107.030 106.351 0.679 RESID 838 (G): CA 46.918 46.918 46.925 -0.007 RESID 838 (G): H 7.676 7.676 8.379 -0.703 RESID 839 (D): N 122.291 122.291 124.332 -2.041 RESID 839 (D): HA 4.477 4.477 4.701 -0.224 RESID 839 (D): CA 54.511 54.511 54.102 0.409 RESID 839 (D): CB 40.181 40.181 41.477 -1.296 RESID 839 (D): H 8.704 8.704 8.048 0.656 RESID 840 (K): N 117.582 117.582 120.916 -3.334 RESID 840 (K): HA 4.301 4.301 4.374 -0.073 RESID 840 (K): CA 55.780 55.780 55.897 -0.117 RESID 840 (K): CB 33.710 33.710 33.007 0.703 RESID 840 (K): H 7.583 7.583 7.467 0.116 RESID 841 (N): N 116.678 116.678 115.495 1.183 RESID 841 (N): HA 4.611 4.611 4.642 -0.031 RESID 841 (N): CA 53.466 53.466 53.567 -0.101 RESID 841 (N): CB 39.155 39.155 39.225 -0.070 RESID 841 (N): H 8.693 8.693 8.887 -0.194 RESID 842 (Y): N 112.236 112.236 114.028 -1.792 RESID 842 (Y): HA 4.986 4.986 4.781 0.205 RESID 842 (Y): CA 54.918 54.918 56.160 -1.242 RESID 842 (Y): CB 40.595 40.595 40.460 0.135 RESID 842 (Y): H 6.637 6.637 7.247 -0.610 RESID 843 (I): N 115.475 115.475 121.962 -6.487 RESID 843 (I): HA 4.792 4.792 4.465 0.327 RESID 843 (I): CA 58.957 58.957 58.300 0.657 RESID 843 (I): CB 43.009 43.009 42.790 0.219 RESID 843 (I): H 8.630 8.630 9.278 -0.648 RESID 844 (T): N 117.169 117.169 118.435 -1.266 RESID 844 (T): HA 5.370 5.370 5.215 0.155 RESID 844 (T): CA 60.177 60.177 60.639 -0.462 RESID 844 (T): CB 71.088 71.088 70.601 0.487 RESID 844 (T): H 9.330 9.330 9.333 -0.003 RESID 845 (M): N 119.860 119.860 120.487 -0.627 RESID 845 (M): HA 3.824 3.824 3.958 -0.134 RESID 845 (M): CA 60.321 60.321 60.348 -0.027 RESID 845 (M): CB 33.030 33.030 32.280 0.750 RESID 845 (M): H 8.556 8.556 8.729 -0.173 RESID 846 (D): N 116.363 116.363 117.647 -1.284 RESID 846 (D): HA 4.280 4.280 4.416 -0.136 RESID 846 (D): CA 57.404 57.404 56.418 0.986 RESID 846 (D): CB 40.584 40.584 40.043 0.541 RESID 846 (D): H 8.377 8.377 8.616 -0.239 RESID 847 (E): N 120.577 120.577 118.397 2.180 RESID 847 (E): HA 3.854 3.854 4.134 -0.280 RESID 847 (E): CA 59.657 59.657 58.615 1.042 RESID 847 (E): CB 29.660 29.660 29.968 -0.308 RESID 847 (E): H 7.855 7.855 7.504 0.351 RESID 848 (L): N 118.714 118.714 119.573 -0.859 RESID 848 (L): HA 3.822 3.822 3.911 -0.089 RESID 848 (L): CA 58.725 58.725 57.560 1.165 RESID 848 (L): CB 42.457 42.457 41.825 0.631 RESID 848 (L): H 7.849 7.849 7.376 0.473 RESID 849 (R): N 113.972 113.972 115.356 -1.384 RESID 849 (R): HA 3.924 3.924 4.382 -0.458 RESID 849 (R): CA 58.595 58.595 56.978 1.617 RESID 849 (R): CB 30.100 30.100 29.444 0.656 RESID 849 (R): H 8.053 8.053 7.602 0.451 RESID 850 (R): N 118.178 118.178 118.161 0.017 RESID 850 (R): HA 4.193 4.193 4.397 -0.204 RESID 850 (R): CA 58.245 58.245 57.567 0.678 RESID 850 (R): CB 31.120 31.120 31.023 0.097 RESID 850 (R): H 7.743 7.743 7.401 0.342 RESID 851 (E): N 115.518 115.518 119.414 -3.896 RESID 851 (E): HA 4.350 4.350 4.396 -0.046 RESID 851 (E): CA 56.886 56.886 57.265 -0.379 RESID 851 (E): CB 31.590 31.590 31.000 0.590 RESID 851 (E): H 7.596 7.596 7.838 -0.242 RESID 852 (L): N 119.148 119.148 121.625 -2.477 RESID 852 (L): HA 4.894 4.894 5.100 -0.206 RESID 852 (L): CA 52.174 52.174 51.527 0.647 RESID 852 (L): CB 42.469 42.469 41.945 0.524 RESID 852 (L): H 7.890 7.890 7.795 0.095 RESID 853 (P): HA 4.347 4.347 4.471 -0.124 RESID 853 (P): CA 65.119 65.119 64.552 0.567 RESID 853 (P): CB 31.631 31.631 30.265 1.366 RESID 854 (P): HA 4.270 4.270 4.598 -0.328 RESID 854 (P): CA 66.336 66.336 62.547 3.788 RESID 854 (P): CB 32.256 32.256 33.024 -0.768 RESID 855 (D): N 114.865 114.865 119.042 -4.177 RESID 855 (D): HA 4.349 4.349 4.510 -0.161 RESID 855 (D): CA 56.913 56.913 57.369 -0.456 RESID 855 (D): CB 39.244 39.244 40.865 -1.621 RESID 855 (D): H 8.801 8.801 8.196 0.605 RESID 856 (Q): N 121.465 121.465 119.009 2.456 RESID 856 (Q): HA 4.199 4.199 4.330 -0.131 RESID 856 (Q): CA 58.317 58.317 59.617 -1.300 RESID 856 (Q): CB 29.247 29.247 28.403 0.844 RESID 856 (Q): H 7.472 7.472 8.604 -1.132 RESID 857 (A): N 122.805 122.805 122.294 0.511 RESID 857 (A): HA 3.799 3.799 3.905 -0.106 RESID 857 (A): CA 56.303 56.303 56.021 0.282 RESID 857 (A): CB 17.944 17.944 18.203 -0.259 RESID 857 (A): H 8.882 8.882 7.982 0.900 RESID 858 (E): N 114.094 114.094 118.376 -4.282 RESID 858 (E): HA 4.024 4.024 4.075 -0.051 RESID 858 (E): CA 58.682 58.682 58.567 0.115 RESID 858 (E): CB 28.639 28.639 29.206 -0.567 RESID 858 (E): H 8.155 8.155 7.946 0.209 RESID 859 (Y): N 120.665 120.665 122.879 -2.214 RESID 859 (Y): HA 4.084 4.084 4.250 -0.166 RESID 859 (Y): CA 61.006 61.006 61.086 -0.080 RESID 859 (Y): CB 38.687 38.687 38.140 0.547 RESID 859 (Y): H 7.708 7.708 8.615 -0.907 RESID 860 (C): N 115.812 115.812 117.865 -2.053 RESID 860 (C): HA 4.158 4.158 3.404 0.754 RESID 860 (C): CA 64.254 64.254 63.974 0.280 RESID 860 (C): CB 27.304 27.304 26.951 0.353 RESID 860 (C): H 8.113 8.113 8.061 0.052 RESID 861 (I): N 120.078 120.078 119.942 0.136 RESID 861 (I): HA 3.339 3.339 3.556 -0.217 RESID 861 (I): CA 65.643 65.643 65.427 0.216 RESID 861 (I): CB 38.714 38.714 37.864 0.850 RESID 861 (I): H 8.453 8.453 7.780 0.673 RESID 862 (A): N 116.691 116.691 120.082 -3.391 RESID 862 (A): HA 4.209 4.209 4.077 0.132 RESID 862 (A): CA 53.222 53.222 54.862 -1.640 RESID 862 (A): CB 19.002 19.002 18.997 0.005 RESID 862 (A): H 7.307 7.307 8.247 -0.940 RESID 863 (R): N 117.226 117.226 116.106 1.120 RESID 863 (R): HA 4.274 4.274 4.418 -0.144 RESID 863 (R): CA 56.051 56.051 56.045 0.006 RESID 863 (R): CB 31.389 31.389 30.848 0.541 RESID 863 (R): H 7.358 7.358 7.500 -0.142 RESID 864 (M): N 117.583 117.583 119.170 -1.587 RESID 864 (M): HA 4.561 4.561 4.392 0.169 RESID 864 (M): CA 54.927 54.927 56.439 -1.512 RESID 864 (M): CB 37.418 37.418 34.196 3.222 RESID 864 (M): H 7.153 7.153 7.570 -0.417 RESID 865 (A): N 124.643 124.643 124.502 0.141 RESID 865 (A): HA 3.866 3.866 4.693 -0.827 RESID 865 (A): CA 49.194 49.194 49.542 -0.348 RESID 865 (A): CB 18.647 18.647 18.516 0.131 RESID 865 (A): H 8.557 8.557 8.094 0.463 RESID 866 (P): HA 4.496 4.496 4.501 -0.005 RESID 866 (P): CA 62.724 62.724 62.864 -0.140 RESID 866 (P): CB 31.980 31.980 30.346 1.635 RESID 867 (Y): N 122.461 122.461 126.441 -3.980 RESID 867 (Y): HA 4.728 4.728 4.550 0.178 RESID 867 (Y): CA 57.096 57.096 57.373 -0.278 RESID 867 (Y): CB 39.175 39.175 38.466 0.709 RESID 867 (Y): H 8.128 8.128 8.179 -0.051 RESID 868 (T): HA 4.351 4.351 4.469 -0.118 RESID 868 (T): CA 60.271 60.271 60.609 -0.338 RESID 868 (T): CB 68.737 68.737 71.077 -2.340 RESID 869 (G): CA 44.914 44.914 44.733 0.181 RESID 870 (P): HA 4.329 4.329 4.428 -0.099 RESID 870 (P): CA 64.697 64.697 64.267 0.430 RESID 870 (P): CB 31.579 31.579 32.086 -0.507 RESID 871 (D): N 116.207 116.207 117.354 -1.147 RESID 871 (D): HA 4.604 4.604 4.855 -0.251 RESID 871 (D): CA 52.749 52.749 53.167 -0.418 RESID 871 (D): CB 38.929 38.929 41.024 -2.095 RESID 871 (D): H 9.267 9.267 8.338 0.929 RESID 872 (S): N 112.349 112.349 114.195 -1.846 RESID 872 (S): HA 3.497 3.497 4.397 -0.900 RESID 872 (S): CA 59.065 59.065 57.790 1.275 RESID 872 (S): CB 63.125 63.125 63.989 -0.864 RESID 872 (S): H 7.487 7.487 7.238 0.249 RESID 873 (V): N 113.567 113.567 114.389 -0.822 RESID 873 (V): HA 4.729 4.729 4.591 0.138 RESID 873 (V): CA 58.044 58.044 57.774 0.270 RESID 873 (V): CB 32.911 32.911 32.858 0.053 RESID 873 (V): H 6.411 6.411 8.070 -1.659 RESID 874 (P): HA 4.296 4.296 4.469 -0.173 RESID 874 (P): CA 64.335 64.335 63.359 0.976 RESID 874 (P): CB 31.515 31.515 32.090 -0.575 RESID 875 (G): N 112.118 112.118 110.174 1.944 RESID 875 (G): CA 45.557 45.557 45.097 0.460 RESID 875 (G): H 8.800 8.800 8.565 0.235 RESID 876 (A): N 120.262 120.262 122.486 -2.224 RESID 876 (A): HA 4.100 4.100 5.569 -1.469 RESID 876 (A): CA 53.073 53.073 50.632 2.441 RESID 876 (A): CB 20.508 20.508 21.731 -1.223 RESID 876 (A): H 7.762 7.762 7.681 0.081 RESID 877 (L): N 125.695 125.695 121.512 4.183 RESID 877 (L): HA 4.776 4.776 5.226 -0.450 RESID 877 (L): CA 54.269 54.269 53.702 0.567 RESID 877 (L): CB 44.799 44.799 47.095 -2.296 RESID 877 (L): H 9.595 9.595 9.351 0.244 RESID 878 (D): N 119.823 119.823 121.502 -1.679 RESID 878 (D): HA 4.879 4.879 4.525 0.354 RESID 878 (D): CA 51.997 51.997 52.305 -0.308 RESID 878 (D): CB 40.781 40.781 41.275 -0.494 RESID 878 (D): H 9.031 9.031 8.082 0.949 RESID 879 (Y): N 126.556 126.556 123.822 2.734 RESID 879 (Y): HA 4.591 4.591 4.408 0.183 RESID 879 (Y): CA 59.396 59.396 60.068 -0.672 RESID 879 (Y): CB 37.321 37.321 37.835 -0.514 RESID 879 (Y): H 7.456 7.456 8.043 -0.587 RESID 880 (M): N 119.958 119.958 112.850 7.108 RESID 880 (M): HA 4.605 4.605 4.906 -0.301 RESID 880 (M): CA 56.044 56.044 56.586 -0.542 RESID 880 (M): CB 30.101 30.101 33.406 -3.305 RESID 880 (M): H 7.627 7.627 7.630 -0.003 RESID 881 (S): N 114.328 114.328 115.822 -1.494 RESID 881 (S): HA 4.471 4.471 4.621 -0.150 RESID 881 (S): CA 58.917 58.917 57.190 1.727 RESID 881 (S): CB 64.447 64.447 63.790 0.657 RESID 881 (S): H 7.726 7.726 7.788 -0.062 RESID 882 (F): N 122.735 122.735 120.269 2.466 RESID 882 (F): HA 4.722 4.722 4.359 0.363 RESID 882 (F): CA 59.231 59.231 57.793 1.438 RESID 882 (F): CB 40.285 40.285 39.272 1.013 RESID 882 (F): H 7.385 7.385 7.464 -0.079 RESID 883 (S): N 120.156 120.156 115.823 4.333 RESID 883 (S): HA 4.299 4.299 4.595 -0.296 RESID 883 (S): CA 57.280 57.280 56.992 0.288 RESID 883 (S): CB 64.601 64.601 66.149 -1.548 RESID 883 (S): H 7.472 7.472 8.641 -1.169 RESID 884 (T): N 110.683 110.683 111.985 -1.302 RESID 884 (T): HA 3.966 3.966 4.452 -0.486 RESID 884 (T): CA 63.465 63.465 62.938 0.527 RESID 884 (T): CB 68.899 68.899 68.509 0.390 RESID 884 (T): H 7.996 7.996 8.391 -0.395 RESID 885 (A): N 125.456 125.456 123.312 2.144 RESID 885 (A): HA 4.236 4.236 4.249 -0.013 RESID 885 (A): CA 52.030 52.030 52.385 -0.355 RESID 885 (A): CB 19.225 19.225 19.203 0.022 RESID 885 (A): H 7.905 7.905 8.133 -0.228 RESID 886 (L): N 120.638 120.638 117.370 3.268 RESID 886 (L): HA 4.002 4.002 3.744 0.258 RESID 886 (L): CA 55.462 55.462 55.601 -0.139 RESID 886 (L): CB 42.265 42.265 41.197 1.068 RESID 886 (L): H 8.079 8.079 7.419 0.660 RESID 887 (Y): N 121.526 121.526 114.513 7.013 RESID 887 (Y): HA 4.356 4.356 4.300 0.056 RESID 887 (Y): CA 58.750 58.750 58.711 0.039 RESID 887 (Y): CB 38.569 38.569 36.110 2.459 RESID 887 (Y): H 8.267 8.267 8.702 -0.435 RESID 888 (G): N 112.379 112.379 107.131 5.248 RESID 888 (G): CA 45.090 45.090 44.380 0.709 RESID 888 (G): H 8.087 8.087 8.043 0.044 RESID 889 (E): N 120.255 120.255 119.216 1.039 RESID 889 (E): HA 4.256 4.256 4.250 0.006 RESID 889 (E): CA 56.445 56.445 57.852 -1.407 RESID 889 (E): CB 30.393 30.393 30.152 0.241 RESID 889 (E): H 7.994 7.994 7.821 0.173 RESID 890 (S): N 116.375 116.375 112.275 4.100 RESID 890 (S): HA 4.415 4.415 4.695 -0.280 RESID 890 (S): CA 58.204 58.204 57.341 0.863 RESID 890 (S): CB 63.913 63.913 65.891 -1.978 RESID 890 (S): H 8.329 8.329 7.782 0.547 RESID 891 (D): N 123.017 123.017 120.807 2.210 RESID 891 (D): HA 4.610 4.610 5.164 -0.554 RESID 891 (D): CA 54.371 54.371 53.352 1.019 RESID 891 (D): CB 41.013 41.013 41.891 -0.878 RESID 891 (D): H 8.394 8.394 8.126 0.268 N HA C CA CB H RESID 743 (I): 0.661 0.358 ----- -1.862 0.598 -0.301 RESID 744 (S): 2.541 -0.145 ----- 0.668 0.282 0.271 RESID 745 (Q): -2.832 -0.159 ----- -0.373 -0.180 0.041 RESID 746 (E): -0.428 -0.163 ----- 1.410 -0.796 0.998 RESID 747 (Q): 0.588 -0.372 ----- -0.724 0.754 -0.638 RESID 748 (M): 4.030 -0.243 ----- -1.111 -1.467 0.144 RESID 749 (N): -1.176 -0.034 ----- -0.144 -1.284 0.752 RESID 750 (E): 2.866 0.080 ----- 0.601 -0.138 -0.512 RESID 751 (F): -2.274 0.668 ----- -1.335 -1.768 0.321 RESID 752 (R): 0.395 0.203 ----- 1.392 1.308 0.870 RESID 753 (A): -1.331 -0.234 ----- 0.753 -0.008 0.315 RESID 754 (S): 0.509 0.261 ----- 2.946 0.730 0.602 RESID 755 (F): 2.964 -0.298 ----- 2.823 1.229 0.944 RESID 756 (N): -0.318 0.390 ----- 2.776 -1.188 1.092 RESID 757 (H): -1.862 -0.173 ----- 0.036 -0.024 0.711 RESID 758 (F): -3.440 -0.306 ----- 2.346 -1.868 0.118 RESID 759 (D): -0.459 0.074 ----- -2.688 -2.511 -0.487 RESID 760 (R): -0.587 -0.287 ----- -0.429 -0.381 -0.487 RESID 761 (D): 0.136 -0.226 ----- -1.444 -1.131 -0.270 RESID 762 (H): -1.861 -0.100 ----- -0.313 -2.595 -0.109 RESID 763 (S): 1.208 -0.026 ----- 0.037 1.140 -0.013 RESID 764 (G): 6.260 ----- ----- 0.071 ----- 2.195 RESID 765 (T): -2.645 -0.253 ----- -1.429 1.187 -0.347 RESID 766 (L): 0.827 0.194 ----- -1.589 -0.651 0.509 RESID 767 (G): 0.114 ----- ----- 0.272 ----- 0.588 RESID 768 (P): ----- -0.233 ----- 0.881 -0.059 ----- RESID 769 (E): -2.961 -0.033 ----- 0.805 -0.290 -0.367 RESID 770 (E): 2.502 0.024 ----- 0.121 1.349 -0.401 RESID 771 (F): -4.452 0.074 ----- -1.965 -0.667 0.166 RESID 772 (K): 1.302 -0.334 ----- 2.406 1.149 0.554 RESID 773 (A): -2.263 -0.111 ----- 1.342 -1.403 -0.168 RESID 774 (C): 1.968 -0.320 ----- -0.957 -1.360 -0.077 RESID 775 (L): 0.590 0.212 ----- 1.520 -0.189 0.837 RESID 776 (I): 2.629 1.607 ----- 1.014 0.830 1.684 RESID 777 (S): 4.685 0.078 ----- 0.804 -0.082 0.306 RESID 778 (L): 4.491 0.196 ----- 1.067 0.736 0.601 RESID 779 (G): -0.238 ----- ----- 0.344 ----- 0.609 RESID 780 (Y): 1.219 -0.497 ----- 3.941 -0.211 0.493 RESID 781 (D): 6.404 0.011 ----- -0.822 -0.751 -0.199 RESID 782 (I): 9.260 -0.155 ----- -0.064 -2.550 0.437 RESID 783 (G): 6.092 ----- ----- 0.300 ----- -0.112 RESID 784 (N): 1.342 0.129 ----- -0.703 -1.679 -0.105 RESID 785 (D): 0.601 0.049 ----- -0.355 -1.273 0.237 RESID 786 (P): ----- -0.058 ----- 0.894 -0.159 ----- RESID 787 (Q): 0.826 0.042 ----- 0.485 -0.462 -0.209 RESID 788 (G): 6.054 ----- ----- 1.353 ----- 1.011 RESID 789 (E): -1.373 -0.110 ----- -0.146 -0.237 -0.196 RESID 790 (A): 0.706 0.107 ----- -0.415 -0.457 0.351 RESID 791 (E): 3.850 0.541 ----- -0.224 -0.425 0.581 RESID 792 (F): -1.674 -0.191 ----- 0.647 0.093 -0.058 RESID 793 (A): -1.834 0.552 ----- 0.505 -0.196 0.044 RESID 794 (R): 1.716 -0.095 ----- 0.390 -0.113 0.480 RESID 795 (I): 0.937 -0.334 ----- 0.511 -0.134 -0.150 RESID 796 (M): 0.752 0.209 ----- -2.049 -1.909 0.429 RESID 797 (S): 1.352 -0.199 ----- 1.410 -0.554 0.234 RESID 798 (I): 4.555 -0.355 ----- 0.900 -0.197 -0.326 RESID 799 (V): -2.017 0.175 ----- 1.416 1.076 -0.142 RESID 800 (D): -0.573 0.178 ----- 1.530 -0.874 0.580 RESID 801 (P): ----- -0.105 ----- 0.861 -0.288 ----- RESID 802 (N): -0.776 -0.023 ----- 0.031 -1.975 1.206 RESID 803 (R): 0.749 -0.316 ----- -0.113 -1.190 0.098 RESID 804 (L): 6.034 -0.471 ----- 1.686 0.784 2.735 RESID 805 (G): 2.861 ----- ----- -0.574 ----- 1.971 RESID 806 (V): -4.907 0.308 ----- -1.526 1.450 -0.213 RESID 807 (V): 0.484 -0.083 ----- 1.035 1.275 0.181 RESID 808 (T): 0.044 -0.014 ----- 2.113 -0.215 0.462 RESID 809 (F): 2.697 -0.819 ----- 0.603 0.583 1.318 RESID 810 (Q): 0.478 -0.611 ----- 0.860 -0.411 0.724 RESID 811 (A): -0.570 -0.118 ----- 1.249 0.163 -0.050 RESID 812 (F): 0.944 -0.389 ----- -0.348 0.991 0.073 RESID 813 (I): -0.826 -0.827 ----- 0.982 -0.262 0.380 RESID 814 (D): 3.085 -0.159 ----- -0.179 -0.644 0.318 RESID 815 (F): 1.051 -0.295 ----- 0.466 0.033 0.032 RESID 816 (M): -1.505 -0.263 ----- -1.750 -1.701 0.320 RESID 817 (S): 2.172 -0.169 ----- 0.380 -0.280 -0.260 RESID 818 (R): 0.149 -0.003 ----- 0.363 0.750 -0.531 RESID 819 (E): 1.935 0.034 ----- -1.337 1.301 0.479 RESID 820 (T): 1.139 0.382 ----- -0.721 0.973 0.397 RESID 821 (A): 2.907 -0.167 ----- 2.426 -1.727 0.945 RESID 822 (D): 0.234 -0.077 ----- 0.209 -0.916 -0.075 RESID 823 (T): 1.176 -0.299 ----- 0.999 -2.733 -0.299 RESID 824 (D): 0.011 0.082 ----- -2.429 0.266 -0.547 RESID 825 (T): 3.241 -0.167 ----- -0.810 0.983 -0.241 RESID 826 (A): 0.543 0.095 ----- -0.282 0.214 0.805 RESID 827 (D): 0.176 0.045 ----- -0.916 -0.398 0.268 RESID 828 (Q): 2.830 -0.038 ----- -0.327 -0.424 0.234 RESID 829 (V): -0.037 -0.241 ----- 0.619 -0.157 0.782 RESID 830 (M): 1.943 0.807 ----- 0.884 0.534 0.043 RESID 831 (A): -1.657 0.089 ----- 0.252 0.090 0.435 RESID 832 (S): -1.092 0.075 ----- -0.300 -0.283 0.150 RESID 833 (F): 1.211 -0.425 ----- 0.910 0.372 0.302 RESID 834 (K): -1.694 0.078 ----- 0.850 0.364 0.139 RESID 835 (I): -0.997 0.004 ----- -0.825 -0.030 0.170 RESID 836 (L): 2.282 0.113 ----- 0.069 0.346 -0.187 RESID 837 (A): 0.511 0.011 ----- -0.633 0.271 0.356 RESID 838 (G): 0.679 ----- ----- -0.007 ----- -0.703 RESID 839 (D): -2.041 -0.224 ----- 0.409 -1.296 0.656 RESID 840 (K): -3.334 -0.073 ----- -0.117 0.703 0.116 RESID 841 (N): 1.183 -0.031 ----- -0.101 -0.070 -0.194 RESID 842 (Y): -1.792 0.205 ----- -1.242 0.135 -0.610 RESID 843 (I): -6.487 0.327 ----- 0.657 0.219 -0.648 RESID 844 (T): -1.266 0.155 ----- -0.462 0.487 -0.003 RESID 845 (M): -0.627 -0.134 ----- -0.027 0.750 -0.173 RESID 846 (D): -1.284 -0.136 ----- 0.986 0.541 -0.239 RESID 847 (E): 2.180 -0.280 ----- 1.042 -0.308 0.351 RESID 848 (L): -0.859 -0.089 ----- 1.165 0.631 0.473 RESID 849 (R): -1.384 -0.458 ----- 1.617 0.656 0.451 RESID 850 (R): 0.017 -0.204 ----- 0.678 0.097 0.342 RESID 851 (E): -3.896 -0.046 ----- -0.379 0.590 -0.242 RESID 852 (L): -2.477 -0.206 ----- 0.647 0.524 0.095 RESID 853 (P): ----- -0.124 ----- 0.567 1.366 ----- RESID 854 (P): ----- -0.328 ----- 3.788 -0.768 ----- RESID 855 (D): -4.177 -0.161 ----- -0.456 -1.621 0.605 RESID 856 (Q): 2.456 -0.131 ----- -1.300 0.844 -1.132 RESID 857 (A): 0.511 -0.106 ----- 0.282 -0.259 0.900 RESID 858 (E): -4.282 -0.051 ----- 0.115 -0.567 0.209 RESID 859 (Y): -2.214 -0.166 ----- -0.080 0.547 -0.907 RESID 860 (C): -2.053 0.754 ----- 0.280 0.353 0.052 RESID 861 (I): 0.136 -0.217 ----- 0.216 0.850 0.673 RESID 862 (A): -3.391 0.132 ----- -1.640 0.005 -0.940 RESID 863 (R): 1.120 -0.144 ----- 0.006 0.541 -0.142 RESID 864 (M): -1.587 0.169 ----- -1.512 3.222 -0.417 RESID 865 (A): 0.141 -0.827 ----- -0.348 0.131 0.463 RESID 866 (P): ----- -0.005 ----- -0.140 1.635 ----- RESID 867 (Y): -3.980 0.178 ----- -0.278 0.709 -0.051 RESID 868 (T): ----- -0.118 ----- -0.338 -2.340 ----- RESID 869 (G): ----- ----- ----- 0.181 ----- ----- RESID 870 (P): ----- -0.099 ----- 0.430 -0.507 ----- RESID 871 (D): -1.147 -0.251 ----- -0.418 -2.095 0.929 RESID 872 (S): -1.846 -0.900 ----- 1.275 -0.864 0.249 RESID 873 (V): -0.822 0.138 ----- 0.270 0.053 -1.659 RESID 874 (P): ----- -0.173 ----- 0.976 -0.575 ----- RESID 875 (G): 1.944 ----- ----- 0.460 ----- 0.235 RESID 876 (A): -2.224 -1.469 ----- 2.441 -1.223 0.081 RESID 877 (L): 4.183 -0.450 ----- 0.567 -2.296 0.244 RESID 878 (D): -1.679 0.354 ----- -0.308 -0.494 0.949 RESID 879 (Y): 2.734 0.183 ----- -0.672 -0.514 -0.587 RESID 880 (M): 7.108 -0.301 ----- -0.542 -3.305 -0.003 RESID 881 (S): -1.494 -0.150 ----- 1.727 0.657 -0.062 RESID 882 (F): 2.466 0.363 ----- 1.438 1.013 -0.079 RESID 883 (S): 4.333 -0.296 ----- 0.288 -1.548 -1.169 RESID 884 (T): -1.302 -0.486 ----- 0.527 0.390 -0.395 RESID 885 (A): 2.144 -0.013 ----- -0.355 0.022 -0.228 RESID 886 (L): 3.268 0.258 ----- -0.139 1.068 0.660 RESID 887 (Y): 7.013 0.056 ----- 0.039 2.459 -0.435 RESID 888 (G): 5.248 ----- ----- 0.709 ----- 0.044 RESID 889 (E): 1.039 0.006 ----- -1.407 0.241 0.173 RESID 890 (S): 4.100 -0.280 ----- 0.863 -1.978 0.547 RESID 891 (D): 2.210 -0.554 ----- 1.019 -0.878 0.268 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 139 Average Difference: -0.545 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 160 Average Difference: 0.042 +/- 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: 1.162 ppm Count: 150 Average Difference: -0.240 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 140 Average Difference: 0.163 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 139 Average Difference: -0.188 +/- 0.606 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.586 -0.061 RESID 742 (S): CA 58.148 58.148 57.758 0.390 RESID 742 (S): CB 63.791 63.791 64.643 -0.852 RESID 743 (I): N 122.172 122.172 126.170 -3.998 RESID 743 (I): HA 4.362 4.362 4.214 0.148 RESID 743 (I): CA 60.421 60.421 61.537 -1.116 RESID 743 (I): CB 39.166 39.166 39.251 -0.085 RESID 743 (I): H 8.132 8.132 8.318 -0.186 RESID 744 (S): N 123.144 123.144 120.409 2.735 RESID 744 (S): HA 4.449 4.449 4.598 -0.149 RESID 744 (S): CA 57.463 57.463 56.830 0.633 RESID 744 (S): CB 65.219 65.219 64.629 0.590 RESID 744 (S): H 8.848 8.848 8.412 0.436 RESID 745 (Q): N 121.619 121.619 122.704 -1.085 RESID 745 (Q): HA 3.952 3.952 4.124 -0.172 RESID 745 (Q): CA 58.768 58.768 59.146 -0.378 RESID 745 (Q): CB 28.512 28.512 28.866 -0.354 RESID 745 (Q): H 9.042 9.042 9.006 0.036 RESID 746 (E): N 118.648 118.648 119.690 -1.042 RESID 746 (E): HA 4.004 4.004 4.128 -0.124 RESID 746 (E): CA 60.223 60.223 59.600 0.623 RESID 746 (E): CB 28.854 28.854 28.994 -0.140 RESID 746 (E): H 8.721 8.721 7.664 1.057 RESID 747 (Q): N 120.463 120.463 119.767 0.696 RESID 747 (Q): HA 3.766 3.766 4.362 -0.596 RESID 747 (Q): CA 58.306 58.306 58.833 -0.527 RESID 747 (Q): CB 28.948 28.948 28.130 0.818 RESID 747 (Q): H 7.838 7.838 8.475 -0.637 RESID 748 (M): N 119.252 119.252 115.959 3.293 RESID 748 (M): HA 4.200 4.200 4.473 -0.273 RESID 748 (M): CA 58.096 58.096 59.031 -0.935 RESID 748 (M): CB 30.900 30.900 32.391 -1.491 RESID 748 (M): H 8.473 8.473 8.120 0.353 RESID 749 (N): N 117.740 117.740 118.732 -0.992 RESID 749 (N): HA 4.474 4.474 4.475 -0.001 RESID 749 (N): CA 55.795 55.795 55.849 -0.054 RESID 749 (N): CB 37.413 37.413 38.452 -1.039 RESID 749 (N): H 8.334 8.334 7.586 0.748 RESID 750 (E): N 122.848 122.848 119.196 3.652 RESID 750 (E): HA 4.204 4.204 4.136 0.068 RESID 750 (E): CA 59.341 59.341 58.436 0.905 RESID 750 (E): CB 29.184 29.184 29.625 -0.441 RESID 750 (E): H 7.838 7.838 8.484 -0.646 RESID 751 (F): N 120.177 120.177 123.171 -2.994 RESID 751 (F): HA 5.021 5.021 4.353 0.668 RESID 751 (F): CA 58.353 58.353 59.930 -1.577 RESID 751 (F): CB 37.797 37.797 39.420 -1.623 RESID 751 (F): H 8.785 8.785 8.675 0.110 RESID 752 (R): N 120.528 120.528 119.899 0.629 RESID 752 (R): HA 4.160 4.160 3.940 0.220 RESID 752 (R): CA 59.704 59.704 58.417 1.287 RESID 752 (R): CB 29.968 29.968 28.712 1.256 RESID 752 (R): H 9.016 9.016 8.183 0.833 RESID 753 (A): N 121.112 121.112 122.367 -1.255 RESID 753 (A): HA 4.245 4.245 4.511 -0.266 RESID 753 (A): CA 55.331 55.331 54.434 0.897 RESID 753 (A): CB 17.823 17.823 17.890 -0.067 RESID 753 (A): H 8.100 8.100 7.715 0.385 RESID 754 (S): N 115.589 115.589 115.259 0.330 RESID 754 (S): HA 4.452 4.452 4.301 0.151 RESID 754 (S): CA 62.675 62.675 59.887 2.788 RESID 754 (S): CB 63.359 63.359 62.753 0.606 RESID 754 (S): H 8.391 8.391 7.869 0.522 RESID 755 (F): N 121.886 121.886 119.230 2.656 RESID 755 (F): HA 3.642 3.642 4.096 -0.454 RESID 755 (F): CA 61.964 61.964 59.189 2.775 RESID 755 (F): CB 39.822 39.822 38.614 1.208 RESID 755 (F): H 8.675 8.675 7.767 0.908 RESID 756 (N): N 113.618 113.618 113.990 -0.372 RESID 756 (N): HA 4.427 4.427 4.364 0.063 RESID 756 (N): CA 55.611 55.611 53.008 2.603 RESID 756 (N): CB 37.838 37.838 38.785 -0.947 RESID 756 (N): H 8.593 8.593 7.697 0.896 RESID 757 (H): N 119.679 119.679 120.212 -0.533 RESID 757 (H): HA 4.079 4.079 4.250 -0.171 RESID 757 (H): CA 59.344 59.344 58.832 0.512 RESID 757 (H): CB 29.889 29.889 30.261 -0.371 RESID 757 (H): H 8.139 8.139 7.518 0.621 RESID 758 (F): N 113.051 113.051 116.222 -3.171 RESID 758 (F): HA 4.061 4.061 4.377 -0.316 RESID 758 (F): CA 60.697 60.697 58.376 2.321 RESID 758 (F): CB 38.735 38.735 40.506 -1.771 RESID 758 (F): H 7.585 7.585 7.500 0.085 RESID 759 (D): N 120.916 120.916 121.027 -0.111 RESID 759 (D): HA 4.509 4.509 4.507 0.002 RESID 759 (D): CA 52.171 52.171 54.953 -2.782 RESID 759 (D): CB 38.009 38.009 40.383 -2.374 RESID 759 (D): H 7.423 7.423 7.867 -0.444 RESID 760 (R): N 124.819 124.819 126.582 -1.763 RESID 760 (R): HA 3.768 3.768 4.072 -0.304 RESID 760 (R): CA 58.275 58.275 58.667 -0.392 RESID 760 (R): CB 30.249 30.249 30.651 -0.402 RESID 760 (R): H 7.781 7.781 8.480 -0.699 RESID 761 (D): N 113.673 113.673 114.522 -0.849 RESID 761 (D): HA 4.483 4.483 4.670 -0.187 RESID 761 (D): CA 51.977 51.977 53.357 -1.380 RESID 761 (D): CB 39.522 39.522 42.102 -2.580 RESID 761 (D): H 7.821 7.821 7.914 -0.093 RESID 762 (H): N 114.966 114.966 118.231 -3.265 RESID 762 (H): HA 4.161 4.161 4.284 -0.123 RESID 762 (H): CA 56.618 56.618 57.015 -0.397 RESID 762 (H): CB 26.380 26.380 28.660 -2.280 RESID 762 (H): H 7.744 7.744 7.995 -0.251 RESID 763 (S): N 115.077 115.077 114.112 0.965 RESID 763 (S): HA 4.336 4.336 4.348 -0.012 RESID 763 (S): CA 59.860 59.860 59.514 0.346 RESID 763 (S): CB 65.192 65.192 64.349 0.843 RESID 763 (S): H 8.726 8.726 8.045 0.681 RESID 764 (G): N 116.915 116.915 111.316 5.599 RESID 764 (G): CA 45.449 45.449 45.453 -0.004 RESID 764 (G): H 11.017 11.017 8.824 2.193 RESID 765 (T): N 107.334 107.334 109.836 -2.502 RESID 765 (T): HA 4.829 4.829 5.096 -0.267 RESID 765 (T): CA 58.759 58.759 60.072 -1.313 RESID 765 (T): CB 73.383 73.383 72.172 1.211 RESID 765 (T): H 7.693 7.693 7.899 -0.206 RESID 766 (L): N 124.664 124.664 124.444 0.220 RESID 766 (L): HA 4.900 4.900 4.847 0.053 RESID 766 (L): CA 52.339 52.339 53.980 -1.641 RESID 766 (L): CB 42.339 42.339 43.090 -0.751 RESID 766 (L): H 9.209 9.209 8.551 0.658 RESID 767 (G): N 112.024 112.024 111.718 0.306 RESID 767 (G): CA 44.123 44.123 43.816 0.307 RESID 767 (G): H 8.910 8.910 9.088 -0.178 RESID 768 (P): HA 4.318 4.318 4.543 -0.225 RESID 768 (P): CA 67.127 67.127 66.149 0.978 RESID 768 (P): CB 32.029 32.029 32.101 -0.072 RESID 769 (E): N 115.246 115.246 118.405 -3.159 RESID 769 (E): HA 3.971 3.971 4.086 -0.115 RESID 769 (E): CA 59.621 59.621 58.905 0.716 RESID 769 (E): CB 28.628 28.628 28.760 -0.132 RESID 769 (E): H 8.622 8.622 8.933 -0.311 RESID 770 (E): N 121.127 121.127 118.550 2.577 RESID 770 (E): HA 4.272 4.272 4.255 0.017 RESID 770 (E): CA 58.497 58.497 58.312 0.185 RESID 770 (E): CB 31.372 31.372 30.029 1.343 RESID 770 (E): H 7.493 7.493 7.868 -0.375 RESID 771 (F): N 117.688 117.688 122.190 -4.502 RESID 771 (F): HA 4.355 4.355 4.284 0.071 RESID 771 (F): CA 58.625 58.625 60.534 -1.909 RESID 771 (F): CB 38.810 38.810 39.474 -0.664 RESID 771 (F): H 9.110 9.110 8.997 0.113 RESID 772 (K): N 119.789 119.789 118.585 1.204 RESID 772 (K): HA 3.313 3.313 3.750 -0.437 RESID 772 (K): CA 60.672 60.672 58.276 2.396 RESID 772 (K): CB 31.979 31.979 30.981 0.998 RESID 772 (K): H 8.594 8.594 8.063 0.531 RESID 773 (A): N 118.461 118.461 120.704 -2.243 RESID 773 (A): HA 3.881 3.881 4.022 -0.141 RESID 773 (A): CA 55.013 55.013 53.776 1.237 RESID 773 (A): CB 17.629 17.629 18.864 -1.235 RESID 773 (A): H 7.231 7.231 7.472 -0.241 RESID 774 (C): N 120.913 120.913 119.366 1.547 RESID 774 (C): HA 2.435 2.435 2.425 0.010 RESID 774 (C): CA 61.174 61.174 61.562 -0.388 RESID 774 (C): CB 26.215 26.215 27.118 -0.903 RESID 774 (C): H 7.498 7.498 7.721 -0.223 RESID 775 (L): N 119.201 119.201 118.619 0.582 RESID 775 (L): HA 3.766 3.766 3.549 0.217 RESID 775 (L): CA 57.932 57.932 56.570 1.362 RESID 775 (L): CB 40.950 40.950 41.116 -0.166 RESID 775 (L): H 8.372 8.372 7.506 0.866 RESID 776 (I): N 121.051 121.051 118.500 2.551 RESID 776 (I): HA 4.090 4.090 2.493 1.597 RESID 776 (I): CA 65.244 65.244 64.271 0.973 RESID 776 (I): CB 37.991 37.991 37.189 0.802 RESID 776 (I): H 8.358 8.358 6.718 1.640 RESID 777 (S): N 119.109 119.109 114.340 4.769 RESID 777 (S): HA 4.291 4.291 4.237 0.054 RESID 777 (S): CA 61.725 61.725 60.664 1.061 RESID 777 (S): CB 62.995 62.995 63.049 -0.054 RESID 777 (S): H 7.822 7.822 7.510 0.312 RESID 778 (L): N 121.208 121.208 117.281 3.927 RESID 778 (L): HA 4.506 4.506 4.406 0.100 RESID 778 (L): CA 54.999 54.999 53.731 1.268 RESID 778 (L): CB 42.670 42.670 42.117 0.553 RESID 778 (L): H 7.671 7.671 7.062 0.609 RESID 779 (G): N 106.232 106.232 106.854 -0.622 RESID 779 (G): CA 45.287 45.287 45.291 -0.004 RESID 779 (G): H 7.897 7.897 7.261 0.636 RESID 780 (Y): N 120.772 120.772 117.417 3.355 RESID 780 (Y): HA 4.142 4.142 4.675 -0.533 RESID 780 (Y): CA 59.231 59.231 55.386 3.845 RESID 780 (Y): CB 38.341 38.341 38.583 -0.242 RESID 780 (Y): H 8.072 8.072 7.483 0.589 RESID 781 (D): N 124.304 124.304 117.635 6.669 RESID 781 (D): HA 4.665 4.665 4.726 -0.061 RESID 781 (D): CA 53.148 53.148 53.494 -0.346 RESID 781 (D): CB 39.804 39.804 40.613 -0.809 RESID 781 (D): H 8.862 8.862 9.041 -0.179 RESID 782 (I): N 122.271 122.271 112.621 9.650 RESID 782 (I): HA 4.341 4.341 4.427 -0.086 RESID 782 (I): CA 58.992 58.992 59.089 -0.097 RESID 782 (I): CB 37.907 37.907 40.720 -2.813 RESID 782 (I): H 7.344 7.344 6.955 0.389 RESID 783 (G): N 112.322 112.322 106.690 5.632 RESID 783 (G): CA 44.523 44.523 44.742 -0.219 RESID 783 (G): H 8.122 8.122 8.160 -0.038 RESID 784 (N): N 118.727 118.727 120.151 -1.424 RESID 784 (N): HA 4.882 4.882 4.863 0.019 RESID 784 (N): CA 52.098 52.098 53.098 -1.000 RESID 784 (N): CB 37.424 37.424 38.317 -0.893 RESID 784 (N): H 8.452 8.452 8.655 -0.203 RESID 785 (D): N 119.826 119.826 120.145 -0.319 RESID 785 (D): HA 4.778 4.778 5.034 -0.256 RESID 785 (D): CA 52.164 52.164 51.601 0.563 RESID 785 (D): CB 39.657 39.657 42.823 -3.166 RESID 785 (D): H 8.145 8.145 7.805 0.340 RESID 786 (P): HA 4.271 4.271 4.315 -0.044 RESID 786 (P): CA 66.265 66.265 65.358 0.907 RESID 786 (P): CB 32.011 32.011 32.234 -0.223 RESID 787 (Q): N 118.097 118.097 118.091 0.006 RESID 787 (Q): HA 4.141 4.141 4.342 -0.201 RESID 787 (Q): CA 59.115 59.115 57.732 1.383 RESID 787 (Q): CB 27.732 27.732 28.715 -0.983 RESID 787 (Q): H 8.409 8.409 8.409 0.000 RESID 788 (G): N 113.421 113.421 108.681 4.740 RESID 788 (G): CA 47.317 47.317 46.570 0.747 RESID 788 (G): H 8.644 8.644 8.387 0.257 RESID 789 (E): N 121.223 121.223 121.950 -0.727 RESID 789 (E): HA 4.148 4.148 4.165 -0.017 RESID 789 (E): CA 59.344 59.344 58.995 0.349 RESID 789 (E): CB 29.435 29.435 29.683 -0.249 RESID 789 (E): H 8.514 8.514 8.607 -0.093 RESID 790 (A): N 122.879 122.879 122.441 0.438 RESID 790 (A): HA 4.247 4.247 4.212 0.035 RESID 790 (A): CA 54.907 54.907 55.080 -0.172 RESID 790 (A): CB 17.780 17.780 18.372 -0.592 RESID 790 (A): H 8.024 8.024 7.589 0.435 RESID 791 (E): N 122.622 122.622 118.935 3.687 RESID 791 (E): HA 4.687 4.687 4.105 0.582 RESID 791 (E): CA 58.134 58.134 58.571 -0.437 RESID 791 (E): CB 29.061 29.061 29.476 -0.415 RESID 791 (E): H 8.280 8.280 7.722 0.558 RESID 792 (F): N 119.949 119.949 121.573 -1.624 RESID 792 (F): HA 4.038 4.038 4.165 -0.127 RESID 792 (F): CA 61.812 61.812 61.463 0.349 RESID 792 (F): CB 38.598 38.598 38.595 0.003 RESID 792 (F): H 8.722 8.722 8.777 -0.055 RESID 793 (A): N 119.652 119.652 120.870 -1.218 RESID 793 (A): HA 3.854 3.854 3.365 0.489 RESID 793 (A): CA 54.902 54.902 54.309 0.593 RESID 793 (A): CB 17.628 17.628 17.983 -0.355 RESID 793 (A): H 8.163 8.163 7.778 0.385 RESID 794 (R): N 121.092 121.092 119.211 1.881 RESID 794 (R): HA 3.910 3.910 4.026 -0.116 RESID 794 (R): CA 59.471 59.471 58.986 0.485 RESID 794 (R): CB 30.092 30.092 30.260 -0.168 RESID 794 (R): H 8.034 8.034 7.585 0.449 RESID 795 (I): N 121.394 121.394 119.172 2.222 RESID 795 (I): HA 3.388 3.388 3.879 -0.491 RESID 795 (I): CA 65.848 65.848 64.558 1.290 RESID 795 (I): CB 38.209 38.209 38.496 -0.287 RESID 795 (I): H 8.049 8.049 7.881 0.168 RESID 796 (M): N 119.012 119.012 118.549 0.463 RESID 796 (M): HA 4.155 4.155 3.855 0.300 RESID 796 (M): CA 56.470 56.470 58.325 -1.855 RESID 796 (M): CB 29.892 29.892 31.754 -1.862 RESID 796 (M): H 8.589 8.589 8.071 0.518 RESID 797 (S): N 114.132 114.132 112.603 1.529 RESID 797 (S): HA 4.097 4.097 4.252 -0.155 RESID 797 (S): CA 61.231 61.231 59.648 1.583 RESID 797 (S): CB 62.895 62.895 63.625 -0.730 RESID 797 (S): H 7.732 7.732 7.521 0.211 RESID 798 (I): N 120.873 120.873 116.693 4.180 RESID 798 (I): HA 3.818 3.818 4.133 -0.315 RESID 798 (I): CA 63.875 63.875 63.377 0.498 RESID 798 (I): CB 38.863 38.863 38.432 0.430 RESID 798 (I): H 7.352 7.352 7.940 -0.588 RESID 799 (V): N 110.552 110.552 119.350 -8.798 RESID 799 (V): HA 4.243 4.243 3.840 0.403 RESID 799 (V): CA 62.616 62.616 62.168 0.448 RESID 799 (V): CB 32.416 32.416 31.903 0.513 RESID 799 (V): H 7.648 7.648 7.402 0.246 RESID 800 (D): N 119.435 119.435 117.616 1.819 RESID 800 (D): HA 5.225 5.225 5.080 0.145 RESID 800 (D): CA 51.715 51.715 49.961 1.754 RESID 800 (D): CB 41.086 41.086 41.010 0.076 RESID 800 (D): H 8.074 8.074 7.481 0.593 RESID 801 (P): HA 4.331 4.331 4.424 -0.093 RESID 801 (P): CA 64.819 64.819 63.747 1.072 RESID 801 (P): CB 31.689 31.689 32.022 -0.333 RESID 802 (N): N 115.164 115.164 116.584 -1.420 RESID 802 (N): HA 4.760 4.760 4.705 0.055 RESID 802 (N): CA 52.998 52.998 52.768 0.230 RESID 802 (N): CB 37.952 37.952 39.686 -1.734 RESID 802 (N): H 8.949 8.949 7.643 1.306 RESID 803 (R): N 117.446 117.446 115.931 1.515 RESID 803 (R): HA 3.830 3.830 4.217 -0.387 RESID 803 (R): CA 56.888 56.888 56.858 0.029 RESID 803 (R): CB 26.354 26.354 27.078 -0.724 RESID 803 (R): H 7.958 7.958 7.874 0.084 RESID 804 (L): N 123.307 123.307 116.819 6.488 RESID 804 (L): HA 4.156 4.156 4.681 -0.525 RESID 804 (L): CA 56.373 56.373 54.422 1.951 RESID 804 (L): CB 42.930 42.930 41.641 1.289 RESID 804 (L): H 10.591 10.591 8.113 2.478 RESID 805 (G): N 110.516 110.516 107.440 3.076 RESID 805 (G): CA 44.944 44.944 45.753 -0.809 RESID 805 (G): H 11.001 11.001 8.526 2.475 RESID 806 (V): N 109.840 109.840 115.711 -5.871 RESID 806 (V): HA 4.571 4.571 4.351 0.220 RESID 806 (V): CA 58.566 58.566 60.206 -1.640 RESID 806 (V): CB 36.853 36.853 34.974 1.879 RESID 806 (V): H 6.831 6.831 7.071 -0.240 RESID 807 (V): N 122.184 122.184 122.499 -0.315 RESID 807 (V): HA 4.167 4.167 4.506 -0.339 RESID 807 (V): CA 61.644 61.644 60.879 0.765 RESID 807 (V): CB 32.383 32.383 31.893 0.490 RESID 807 (V): H 9.007 9.007 8.811 0.196 RESID 808 (T): N 117.391 117.391 118.568 -1.177 RESID 808 (T): HA 4.593 4.593 4.587 0.006 RESID 808 (T): CA 60.615 60.615 58.689 1.926 RESID 808 (T): CB 70.695 70.695 71.320 -0.625 RESID 808 (T): H 7.925 7.925 7.487 0.438 RESID 809 (F): N 122.236 122.236 119.192 3.044 RESID 809 (F): HA 3.640 3.640 4.681 -1.041 RESID 809 (F): CA 61.749 61.749 60.702 1.047 RESID 809 (F): CB 38.177 38.177 37.628 0.549 RESID 809 (F): H 9.349 9.349 8.017 1.332 RESID 810 (Q): N 116.788 116.788 116.348 0.440 RESID 810 (Q): HA 3.598 3.598 4.249 -0.651 RESID 810 (Q): CA 58.582 58.582 57.551 1.031 RESID 810 (Q): CB 28.199 28.199 28.582 -0.383 RESID 810 (Q): H 8.572 8.572 7.755 0.817 RESID 811 (A): N 121.208 121.208 122.470 -1.262 RESID 811 (A): HA 4.119 4.119 4.191 -0.072 RESID 811 (A): CA 54.911 54.911 53.681 1.230 RESID 811 (A): CB 19.265 19.265 19.156 0.109 RESID 811 (A): H 7.667 7.667 7.427 0.240 RESID 812 (F): N 119.805 119.805 118.115 1.690 RESID 812 (F): HA 3.980 3.980 4.299 -0.319 RESID 812 (F): CA 61.740 61.740 62.066 -0.326 RESID 812 (F): CB 39.670 39.670 38.322 1.348 RESID 812 (F): H 8.400 8.400 7.910 0.490 RESID 813 (I): N 118.098 118.098 118.831 -0.733 RESID 813 (I): HA 3.146 3.146 3.952 -0.806 RESID 813 (I): CA 63.299 63.299 62.776 0.523 RESID 813 (I): CB 36.202 36.202 36.371 -0.169 RESID 813 (I): H 8.364 8.364 7.860 0.504 RESID 814 (D): N 123.528 123.528 120.503 3.025 RESID 814 (D): HA 4.196 4.196 4.317 -0.121 RESID 814 (D): CA 57.680 57.680 57.886 -0.206 RESID 814 (D): CB 40.236 40.236 40.762 -0.526 RESID 814 (D): H 8.221 8.221 8.512 -0.291 RESID 815 (F): N 120.584 120.584 120.269 0.315 RESID 815 (F): HA 4.129 4.129 4.366 -0.237 RESID 815 (F): CA 61.084 61.084 60.801 0.283 RESID 815 (F): CB 39.698 39.698 39.530 0.168 RESID 815 (F): H 7.887 7.887 7.797 0.090 RESID 816 (M): N 116.960 116.960 118.330 -1.370 RESID 816 (M): HA 3.782 3.782 4.053 -0.271 RESID 816 (M): CA 55.662 55.662 57.099 -1.437 RESID 816 (M): CB 30.033 30.033 31.575 -1.542 RESID 816 (M): H 8.372 8.372 8.149 0.223 RESID 817 (S): N 114.277 114.277 112.022 2.255 RESID 817 (S): HA 4.194 4.194 4.383 -0.189 RESID 817 (S): CA 60.521 60.521 60.248 0.272 RESID 817 (S): CB 63.185 63.185 63.486 -0.301 RESID 817 (S): H 8.074 8.074 8.376 -0.302 RESID 818 (R): N 121.493 121.493 121.428 0.065 RESID 818 (R): HA 4.124 4.124 4.085 0.039 RESID 818 (R): CA 57.684 57.684 58.250 -0.566 RESID 818 (R): CB 30.315 30.315 29.569 0.746 RESID 818 (R): H 7.288 7.288 7.748 -0.460 RESID 819 (E): N 119.737 119.737 118.392 1.345 RESID 819 (E): HA 4.101 4.101 4.098 0.003 RESID 819 (E): CA 57.066 57.066 58.472 -1.406 RESID 819 (E): CB 30.491 30.491 29.203 1.288 RESID 819 (E): H 8.045 8.045 7.580 0.465 RESID 820 (T): N 112.128 112.128 109.782 2.346 RESID 820 (T): HA 4.280 4.280 4.065 0.215 RESID 820 (T): CA 62.055 62.055 62.676 -0.621 RESID 820 (T): CB 69.828 69.828 68.981 0.847 RESID 820 (T): H 7.760 7.760 7.289 0.471 RESID 821 (A): N 126.098 126.098 124.480 1.618 RESID 821 (A): HA 4.284 4.284 4.404 -0.120 RESID 821 (A): CA 52.726 52.726 50.506 2.220 RESID 821 (A): CB 19.304 19.304 20.807 -1.503 RESID 821 (A): H 7.957 7.957 7.429 0.528 RESID 822 (D): N 119.904 119.904 122.768 -2.864 RESID 822 (D): HA 4.613 4.613 4.395 0.218 RESID 822 (D): CA 54.335 54.335 54.844 -0.509 RESID 822 (D): CB 41.032 41.032 41.392 -0.360 RESID 822 (D): H 8.352 8.352 8.378 -0.026 RESID 823 (T): N 114.142 114.142 119.543 -5.401 RESID 823 (T): HA 4.278 4.278 4.492 -0.213 RESID 823 (T): CA 62.117 62.117 61.224 0.893 RESID 823 (T): CB 69.584 69.584 70.841 -1.257 RESID 823 (T): H 8.079 8.079 7.980 0.099 RESID 824 (D): N 123.261 123.261 122.906 0.355 RESID 824 (D): HA 4.657 4.657 4.439 0.218 RESID 824 (D): CA 54.786 54.786 57.172 -2.386 RESID 824 (D): CB 41.085 41.085 41.129 -0.044 RESID 824 (D): H 8.431 8.431 8.936 -0.505 RESID 825 (T): N 114.932 114.932 113.691 1.241 RESID 825 (T): HA 4.161 4.161 4.185 -0.024 RESID 825 (T): CA 63.109 63.109 64.679 -1.570 RESID 825 (T): CB 69.455 69.455 68.266 1.189 RESID 825 (T): H 8.155 8.155 8.492 -0.337 RESID 826 (A): N 124.961 124.961 124.267 0.694 RESID 826 (A): HA 4.160 4.160 4.132 0.028 RESID 826 (A): CA 54.392 54.392 54.307 0.084 RESID 826 (A): CB 18.610 18.610 18.350 0.260 RESID 826 (A): H 8.379 8.379 7.557 0.822 RESID 827 (D): N 117.765 117.765 118.146 -0.381 RESID 827 (D): HA 4.425 4.425 4.334 0.091 RESID 827 (D): CA 56.051 56.051 57.320 -1.269 RESID 827 (D): CB 40.559 40.559 40.979 -0.420 RESID 827 (D): H 8.250 8.250 7.879 0.371 RESID 828 (Q): N 120.523 120.523 118.357 2.166 RESID 828 (Q): HA 4.091 4.091 4.111 -0.020 RESID 828 (Q): CA 57.814 57.814 58.350 -0.536 RESID 828 (Q): CB 28.549 28.549 28.647 -0.098 RESID 828 (Q): H 8.076 8.076 7.647 0.429 RESID 829 (V): N 120.970 120.970 120.433 0.537 RESID 829 (V): HA 3.525 3.525 3.868 -0.343 RESID 829 (V): CA 65.194 65.194 64.416 0.778 RESID 829 (V): CB 31.541 31.541 31.542 -0.001 RESID 829 (V): H 8.051 8.051 7.319 0.732 RESID 830 (M): N 119.572 119.572 118.573 0.999 RESID 830 (M): HA 4.006 4.006 3.912 0.094 RESID 830 (M): CA 57.977 57.977 58.317 -0.340 RESID 830 (M): CB 31.995 31.995 31.639 0.356 RESID 830 (M): H 8.110 8.110 8.204 -0.094 RESID 831 (A): N 121.059 121.059 120.919 0.140 RESID 831 (A): HA 4.045 4.045 3.519 0.526 RESID 831 (A): CA 54.501 54.501 54.336 0.165 RESID 831 (A): CB 18.067 18.067 17.519 0.548 RESID 831 (A): H 7.836 7.836 7.373 0.463 RESID 832 (S): N 114.256 114.256 115.910 -1.654 RESID 832 (S): HA 4.141 4.141 4.005 0.136 RESID 832 (S): CA 60.845 60.845 61.305 -0.460 RESID 832 (S): CB 62.613 62.613 62.898 -0.285 RESID 832 (S): H 7.714 7.714 7.697 0.017 RESID 833 (F): N 121.847 121.847 119.156 2.691 RESID 833 (F): HA 3.823 3.823 4.277 -0.454 RESID 833 (F): CA 58.627 58.627 57.548 1.079 RESID 833 (F): CB 38.127 38.127 37.401 0.726 RESID 833 (F): H 7.740 7.740 7.677 0.063 RESID 834 (K): N 118.759 118.759 120.566 -1.807 RESID 834 (K): HA 3.589 3.589 3.724 -0.135 RESID 834 (K): CA 59.384 59.384 58.047 1.337 RESID 834 (K): CB 32.143 32.143 32.010 0.133 RESID 834 (K): H 7.843 7.843 7.982 -0.139 RESID 835 (I): N 118.537 118.537 119.802 -1.265 RESID 835 (I): HA 3.736 3.736 3.757 -0.021 RESID 835 (I): CA 63.714 63.714 64.484 -0.770 RESID 835 (I): CB 37.825 37.825 37.811 0.014 RESID 835 (I): H 7.315 7.315 7.131 0.184 RESID 836 (L): N 121.201 121.201 118.850 2.351 RESID 836 (L): HA 3.955 3.955 3.915 0.040 RESID 836 (L): CA 57.074 57.074 57.314 -0.240 RESID 836 (L): CB 42.415 42.415 41.955 0.460 RESID 836 (L): H 7.625 7.625 8.042 -0.417 RESID 837 (A): N 119.184 119.184 118.414 0.770 RESID 837 (A): HA 3.895 3.895 3.894 0.001 RESID 837 (A): CA 53.301 53.301 53.779 -0.478 RESID 837 (A): CB 19.338 19.338 19.060 0.278 RESID 837 (A): H 8.099 8.099 7.431 0.668 RESID 838 (G): N 107.030 107.030 106.744 0.286 RESID 838 (G): CA 46.918 46.918 46.743 0.175 RESID 838 (G): H 7.676 7.676 8.296 -0.620 RESID 839 (D): N 122.291 122.291 124.073 -1.782 RESID 839 (D): HA 4.477 4.477 4.839 -0.362 RESID 839 (D): CA 54.511 54.511 53.212 1.298 RESID 839 (D): CB 40.181 40.181 41.678 -1.497 RESID 839 (D): H 8.704 8.704 8.038 0.666 RESID 840 (K): N 117.582 117.582 120.141 -2.559 RESID 840 (K): HA 4.301 4.301 4.466 -0.165 RESID 840 (K): CA 55.780 55.780 55.853 -0.073 RESID 840 (K): CB 33.710 33.710 33.400 0.310 RESID 840 (K): H 7.583 7.583 7.479 0.104 RESID 841 (N): N 116.678 116.678 117.300 -0.622 RESID 841 (N): HA 4.611 4.611 4.614 -0.003 RESID 841 (N): CA 53.466 53.466 53.865 -0.399 RESID 841 (N): CB 39.155 39.155 38.980 0.175 RESID 841 (N): H 8.693 8.693 8.902 -0.209 RESID 842 (Y): N 112.236 112.236 114.143 -1.907 RESID 842 (Y): HA 4.986 4.986 4.843 0.143 RESID 842 (Y): CA 54.918 54.918 56.038 -1.120 RESID 842 (Y): CB 40.595 40.595 40.531 0.064 RESID 842 (Y): H 6.637 6.637 7.312 -0.675 RESID 843 (I): N 115.475 115.475 121.354 -5.879 RESID 843 (I): HA 4.792 4.792 4.540 0.252 RESID 843 (I): CA 58.957 58.957 58.309 0.648 RESID 843 (I): CB 43.009 43.009 42.936 0.073 RESID 843 (I): H 8.630 8.630 9.232 -0.602 RESID 844 (T): N 117.169 117.169 117.532 -0.363 RESID 844 (T): HA 5.370 5.370 5.325 0.045 RESID 844 (T): CA 60.177 60.177 60.319 -0.142 RESID 844 (T): CB 71.088 71.088 70.919 0.169 RESID 844 (T): H 9.330 9.330 9.303 0.027 RESID 845 (M): N 119.860 119.860 120.481 -0.621 RESID 845 (M): HA 3.824 3.824 4.064 -0.240 RESID 845 (M): CA 60.321 60.321 60.389 -0.069 RESID 845 (M): CB 33.030 33.030 32.289 0.741 RESID 845 (M): H 8.556 8.556 8.813 -0.257 RESID 846 (D): N 116.363 116.363 118.242 -1.879 RESID 846 (D): HA 4.280 4.280 4.402 -0.122 RESID 846 (D): CA 57.404 57.404 56.585 0.819 RESID 846 (D): CB 40.584 40.584 40.618 -0.034 RESID 846 (D): H 8.377 8.377 8.654 -0.277 RESID 847 (E): N 120.577 120.577 118.147 2.430 RESID 847 (E): HA 3.854 3.854 4.153 -0.299 RESID 847 (E): CA 59.657 59.657 58.835 0.822 RESID 847 (E): CB 29.660 29.660 30.024 -0.364 RESID 847 (E): H 7.855 7.855 7.632 0.223 RESID 848 (L): N 118.714 118.714 120.193 -1.479 RESID 848 (L): HA 3.822 3.822 4.093 -0.271 RESID 848 (L): CA 58.725 58.725 57.760 0.965 RESID 848 (L): CB 42.457 42.457 42.040 0.417 RESID 848 (L): H 7.849 7.849 7.566 0.283 RESID 849 (R): N 113.972 113.972 115.286 -1.314 RESID 849 (R): HA 3.924 3.924 4.513 -0.589 RESID 849 (R): CA 58.595 58.595 57.144 1.451 RESID 849 (R): CB 30.100 30.100 29.512 0.588 RESID 849 (R): H 8.053 8.053 7.762 0.291 RESID 850 (R): N 118.178 118.178 118.971 -0.793 RESID 850 (R): HA 4.193 4.193 4.323 -0.130 RESID 850 (R): CA 58.245 58.245 57.993 0.252 RESID 850 (R): CB 31.120 31.120 31.084 0.036 RESID 850 (R): H 7.743 7.743 7.517 0.226 RESID 851 (E): N 115.518 115.518 117.914 -2.396 RESID 851 (E): HA 4.350 4.350 4.242 0.108 RESID 851 (E): CA 56.886 56.886 57.534 -0.648 RESID 851 (E): CB 31.590 31.590 30.580 1.010 RESID 851 (E): H 7.596 7.596 7.907 -0.311 RESID 852 (L): N 119.148 119.148 121.901 -2.753 RESID 852 (L): HA 4.894 4.894 5.242 -0.348 RESID 852 (L): CA 52.174 52.174 50.717 1.457 RESID 852 (L): CB 42.469 42.469 41.801 0.668 RESID 852 (L): H 7.890 7.890 7.899 -0.009 RESID 853 (P): HA 4.347 4.347 4.519 -0.172 RESID 853 (P): CA 65.119 65.119 63.864 1.256 RESID 853 (P): CB 31.631 31.631 30.581 1.050 RESID 854 (P): HA 4.270 4.270 4.483 -0.213 RESID 854 (P): CA 66.336 66.336 61.944 4.392 RESID 854 (P): CB 32.256 32.256 33.181 -0.925 RESID 855 (D): N 114.865 114.865 119.211 -4.346 RESID 855 (D): HA 4.349 4.349 4.438 -0.089 RESID 855 (D): CA 56.913 56.913 57.196 -0.283 RESID 855 (D): CB 39.244 39.244 40.927 -1.683 RESID 855 (D): H 8.801 8.801 8.230 0.571 RESID 856 (Q): N 121.465 121.465 118.782 2.683 RESID 856 (Q): HA 4.199 4.199 4.223 -0.024 RESID 856 (Q): CA 58.317 58.317 59.538 -1.221 RESID 856 (Q): CB 29.247 29.247 28.278 0.969 RESID 856 (Q): H 7.472 7.472 8.664 -1.192 RESID 857 (A): N 122.805 122.805 122.143 0.662 RESID 857 (A): HA 3.799 3.799 3.957 -0.158 RESID 857 (A): CA 56.303 56.303 56.015 0.288 RESID 857 (A): CB 17.944 17.944 18.314 -0.370 RESID 857 (A): H 8.882 8.882 8.073 0.809 RESID 858 (E): N 114.094 114.094 119.238 -5.144 RESID 858 (E): HA 4.024 4.024 4.022 0.002 RESID 858 (E): CA 58.682 58.682 58.873 -0.191 RESID 858 (E): CB 28.639 28.639 28.943 -0.304 RESID 858 (E): H 8.155 8.155 7.910 0.245 RESID 859 (Y): N 120.665 120.665 121.929 -1.264 RESID 859 (Y): HA 4.084 4.084 4.174 -0.090 RESID 859 (Y): CA 61.006 61.006 61.022 -0.016 RESID 859 (Y): CB 38.687 38.687 38.108 0.579 RESID 859 (Y): H 7.708 7.708 8.543 -0.835 RESID 860 (C): N 115.812 115.812 117.431 -1.619 RESID 860 (C): HA 4.158 4.158 3.439 0.719 RESID 860 (C): CA 64.254 64.254 63.740 0.514 RESID 860 (C): CB 27.304 27.304 27.115 0.189 RESID 860 (C): H 8.113 8.113 7.516 0.597 RESID 861 (I): N 120.078 120.078 119.688 0.390 RESID 861 (I): HA 3.339 3.339 3.643 -0.304 RESID 861 (I): CA 65.643 65.643 65.493 0.150 RESID 861 (I): CB 38.714 38.714 37.793 0.921 RESID 861 (I): H 8.453 8.453 8.062 0.391 RESID 862 (A): N 116.691 116.691 122.788 -6.097 RESID 862 (A): HA 4.209 4.209 4.043 0.166 RESID 862 (A): CA 53.222 53.222 55.078 -1.856 RESID 862 (A): CB 19.002 19.002 18.617 0.385 RESID 862 (A): H 7.307 7.307 8.367 -1.060 RESID 863 (R): N 117.226 117.226 115.357 1.869 RESID 863 (R): HA 4.274 4.274 4.388 -0.114 RESID 863 (R): CA 56.051 56.051 56.733 -0.683 RESID 863 (R): CB 31.389 31.389 30.620 0.769 RESID 863 (R): H 7.358 7.358 7.623 -0.265 RESID 864 (M): N 117.583 117.583 118.392 -0.809 RESID 864 (M): HA 4.561 4.561 4.337 0.224 RESID 864 (M): CA 54.927 54.927 56.058 -1.131 RESID 864 (M): CB 37.418 37.418 34.150 3.268 RESID 864 (M): H 7.153 7.153 7.235 -0.082 RESID 865 (A): N 124.643 124.643 126.555 -1.912 RESID 865 (A): HA 3.866 3.866 4.632 -0.766 RESID 865 (A): CA 49.194 49.194 50.001 -0.807 RESID 865 (A): CB 18.647 18.647 18.537 0.110 RESID 865 (A): H 8.557 8.557 8.206 0.351 RESID 866 (P): HA 4.496 4.496 4.549 -0.053 RESID 866 (P): CA 62.724 62.724 62.842 -0.118 RESID 866 (P): CB 31.980 31.980 30.375 1.605 RESID 867 (Y): N 122.461 122.461 126.100 -3.639 RESID 867 (Y): HA 4.728 4.728 4.581 0.147 RESID 867 (Y): CA 57.096 57.096 57.099 -0.003 RESID 867 (Y): CB 39.175 39.175 38.566 0.608 RESID 867 (Y): H 8.128 8.128 8.111 0.017 RESID 868 (T): HA 4.351 4.351 4.613 -0.262 RESID 868 (T): CA 60.271 60.271 60.179 0.091 RESID 868 (T): CB 68.737 68.737 72.101 -3.364 RESID 869 (G): CA 44.914 44.914 45.032 -0.118 RESID 870 (P): HA 4.329 4.329 4.441 -0.112 RESID 870 (P): CA 64.697 64.697 64.280 0.417 RESID 870 (P): CB 31.579 31.579 31.936 -0.357 RESID 871 (D): N 116.207 116.207 116.906 -0.699 RESID 871 (D): HA 4.604 4.604 4.664 -0.060 RESID 871 (D): CA 52.749 52.749 53.557 -0.808 RESID 871 (D): CB 38.929 38.929 40.742 -1.813 RESID 871 (D): H 9.267 9.267 8.241 1.026 RESID 872 (S): N 112.349 112.349 113.694 -1.345 RESID 872 (S): HA 3.497 3.497 4.585 -1.088 RESID 872 (S): CA 59.065 59.065 56.532 2.533 RESID 872 (S): CB 63.125 63.125 64.577 -1.452 RESID 872 (S): H 7.487 7.487 7.319 0.168 RESID 873 (V): N 113.567 113.567 113.258 0.309 RESID 873 (V): HA 4.729 4.729 4.640 0.089 RESID 873 (V): CA 58.044 58.044 57.846 0.198 RESID 873 (V): CB 32.911 32.911 33.340 -0.430 RESID 873 (V): H 6.411 6.411 8.250 -1.839 RESID 874 (P): HA 4.296 4.296 4.461 -0.165 RESID 874 (P): CA 64.335 64.335 63.696 0.639 RESID 874 (P): CB 31.515 31.515 31.222 0.293 RESID 875 (G): N 112.118 112.118 107.154 4.964 RESID 875 (G): CA 45.557 45.557 44.703 0.854 RESID 875 (G): H 8.800 8.800 7.866 0.934 RESID 876 (A): N 120.262 120.262 124.032 -3.770 RESID 876 (A): HA 4.100 4.100 5.736 -1.636 RESID 876 (A): CA 53.073 53.073 50.197 2.877 RESID 876 (A): CB 20.508 20.508 21.812 -1.304 RESID 876 (A): H 7.762 7.762 7.680 0.082 RESID 877 (L): N 125.695 125.695 121.175 4.520 RESID 877 (L): HA 4.776 4.776 5.142 -0.366 RESID 877 (L): CA 54.269 54.269 53.786 0.483 RESID 877 (L): CB 44.799 44.799 47.190 -2.391 RESID 877 (L): H 9.595 9.595 9.360 0.235 RESID 878 (D): N 119.823 119.823 121.412 -1.589 RESID 878 (D): HA 4.879 4.879 4.468 0.411 RESID 878 (D): CA 51.997 51.997 52.201 -0.204 RESID 878 (D): CB 40.781 40.781 41.276 -0.495 RESID 878 (D): H 9.031 9.031 8.223 0.808 RESID 879 (Y): N 126.556 126.556 124.319 2.237 RESID 879 (Y): HA 4.591 4.591 3.775 0.816 RESID 879 (Y): CA 59.396 59.396 59.548 -0.152 RESID 879 (Y): CB 37.321 37.321 37.235 0.086 RESID 879 (Y): H 7.456 7.456 7.828 -0.372 RESID 880 (M): N 119.958 119.958 114.688 5.270 RESID 880 (M): HA 4.605 4.605 4.683 -0.078 RESID 880 (M): CA 56.044 56.044 57.200 -1.156 RESID 880 (M): CB 30.101 30.101 33.164 -3.063 RESID 880 (M): H 7.627 7.627 7.316 0.311 RESID 881 (S): N 114.328 114.328 115.797 -1.469 RESID 881 (S): HA 4.471 4.471 4.596 -0.125 RESID 881 (S): CA 58.917 58.917 57.098 1.819 RESID 881 (S): CB 64.447 64.447 63.692 0.755 RESID 881 (S): H 7.726 7.726 8.001 -0.275 RESID 882 (F): N 122.735 122.735 119.711 3.024 RESID 882 (F): HA 4.722 4.722 4.338 0.384 RESID 882 (F): CA 59.231 59.231 57.422 1.809 RESID 882 (F): CB 40.285 40.285 38.954 1.331 RESID 882 (F): H 7.385 7.385 7.305 0.080 RESID 883 (S): N 120.156 120.156 116.795 3.361 RESID 883 (S): HA 4.299 4.299 4.410 -0.111 RESID 883 (S): CA 57.280 57.280 57.727 -0.447 RESID 883 (S): CB 64.601 64.601 63.315 1.286 RESID 883 (S): H 7.472 7.472 8.543 -1.071 RESID 884 (T): N 110.683 110.683 122.522 -11.839 RESID 884 (T): HA 3.966 3.966 4.167 -0.201 RESID 884 (T): CA 63.465 63.465 63.872 -0.407 RESID 884 (T): CB 68.899 68.899 68.490 0.409 RESID 884 (T): H 7.996 7.996 8.523 -0.527 RESID 885 (A): N 125.456 125.456 122.627 2.829 RESID 885 (A): HA 4.236 4.236 4.324 -0.088 RESID 885 (A): CA 52.030 52.030 51.698 0.332 RESID 885 (A): CB 19.225 19.225 19.050 0.175 RESID 885 (A): H 7.905 7.905 7.745 0.160 RESID 886 (L): N 120.638 120.638 117.194 3.444 RESID 886 (L): HA 4.002 4.002 3.864 0.138 RESID 886 (L): CA 55.462 55.462 55.958 -0.496 RESID 886 (L): CB 42.265 42.265 41.283 0.982 RESID 886 (L): H 8.079 8.079 7.336 0.743 RESID 887 (Y): N 121.526 121.526 117.535 3.991 RESID 887 (Y): HA 4.356 4.356 4.623 -0.267 RESID 887 (Y): CA 58.750 58.750 57.282 1.468 RESID 887 (Y): CB 38.569 38.569 36.099 2.470 RESID 887 (Y): H 8.267 8.267 7.851 0.416 RESID 888 (G): N 112.379 112.379 109.418 2.961 RESID 888 (G): CA 45.090 45.090 45.092 -0.002 RESID 888 (G): H 8.087 8.087 7.983 0.104 RESID 889 (E): N 120.255 120.255 121.678 -1.423 RESID 889 (E): HA 4.256 4.256 4.487 -0.231 RESID 889 (E): CA 56.445 56.445 56.681 -0.236 RESID 889 (E): CB 30.393 30.393 30.148 0.245 RESID 889 (E): H 7.994 7.994 8.048 -0.054 RESID 890 (S): N 116.375 116.375 120.440 -4.065 RESID 890 (S): HA 4.415 4.415 4.691 -0.276 RESID 890 (S): CA 58.204 58.204 57.912 0.292 RESID 890 (S): CB 63.913 63.913 64.745 -0.832 RESID 890 (S): H 8.329 8.329 8.358 -0.029 RESID 891 (D): N 123.017 123.017 121.241 1.776 RESID 891 (D): HA 4.610 4.610 5.375 -0.765 RESID 891 (D): CA 54.371 54.371 53.737 0.634 RESID 891 (D): CB 41.013 41.013 42.712 -1.699 RESID 891 (D): H 8.394 8.394 8.965 -0.571 N HA C CA CB H RESID 743 (I): -3.998 0.148 ----- -1.116 -0.085 -0.186 RESID 744 (S): 2.735 -0.149 ----- 0.633 0.590 0.436 RESID 745 (Q): -1.085 -0.172 ----- -0.378 -0.354 0.036 RESID 746 (E): -1.042 -0.124 ----- 0.623 -0.140 1.057 RESID 747 (Q): 0.696 -0.596 ----- -0.527 0.818 -0.637 RESID 748 (M): 3.293 -0.273 ----- -0.935 -1.491 0.353 RESID 749 (N): -0.992 -0.001 ----- -0.054 -1.039 0.748 RESID 750 (E): 3.652 0.068 ----- 0.905 -0.441 -0.646 RESID 751 (F): -2.994 0.668 ----- -1.577 -1.623 0.110 RESID 752 (R): 0.629 0.220 ----- 1.287 1.256 0.833 RESID 753 (A): -1.255 -0.266 ----- 0.897 -0.067 0.385 RESID 754 (S): 0.330 0.151 ----- 2.788 0.606 0.522 RESID 755 (F): 2.656 -0.454 ----- 2.775 1.208 0.908 RESID 756 (N): -0.372 0.063 ----- 2.603 -0.947 0.896 RESID 757 (H): -0.533 -0.171 ----- 0.512 -0.371 0.621 RESID 758 (F): -3.171 -0.316 ----- 2.321 -1.771 0.085 RESID 759 (D): -0.111 0.002 ----- -2.782 -2.374 -0.444 RESID 760 (R): -1.763 -0.304 ----- -0.392 -0.402 -0.699 RESID 761 (D): -0.849 -0.187 ----- -1.380 -2.580 -0.093 RESID 762 (H): -3.265 -0.123 ----- -0.397 -2.280 -0.251 RESID 763 (S): 0.965 -0.012 ----- 0.346 0.843 0.681 RESID 764 (G): 5.599 ----- ----- -0.004 ----- 2.193 RESID 765 (T): -2.502 -0.267 ----- -1.313 1.211 -0.206 RESID 766 (L): 0.220 0.053 ----- -1.641 -0.751 0.658 RESID 767 (G): 0.306 ----- ----- 0.307 ----- -0.178 RESID 768 (P): ----- -0.225 ----- 0.978 -0.072 ----- RESID 769 (E): -3.159 -0.115 ----- 0.716 -0.132 -0.311 RESID 770 (E): 2.577 0.017 ----- 0.185 1.343 -0.375 RESID 771 (F): -4.502 0.071 ----- -1.909 -0.664 0.113 RESID 772 (K): 1.204 -0.437 ----- 2.396 0.998 0.531 RESID 773 (A): -2.243 -0.141 ----- 1.237 -1.235 -0.241 RESID 774 (C): 1.547 0.010 ----- -0.388 -0.903 -0.223 RESID 775 (L): 0.582 0.217 ----- 1.362 -0.166 0.866 RESID 776 (I): 2.551 1.597 ----- 0.973 0.802 1.640 RESID 777 (S): 4.769 0.054 ----- 1.061 -0.054 0.312 RESID 778 (L): 3.927 0.100 ----- 1.268 0.553 0.609 RESID 779 (G): -0.622 ----- ----- -0.004 ----- 0.636 RESID 780 (Y): 3.355 -0.533 ----- 3.845 -0.242 0.589 RESID 781 (D): 6.669 -0.061 ----- -0.346 -0.809 -0.179 RESID 782 (I): 9.650 -0.086 ----- -0.097 -2.813 0.389 RESID 783 (G): 5.632 ----- ----- -0.219 ----- -0.038 RESID 784 (N): -1.424 0.019 ----- -1.000 -0.893 -0.203 RESID 785 (D): -0.319 -0.256 ----- 0.563 -3.166 0.340 RESID 786 (P): ----- -0.044 ----- 0.907 -0.223 ----- RESID 787 (Q): 0.006 -0.201 ----- 1.383 -0.983 0.000 RESID 788 (G): 4.740 ----- ----- 0.747 ----- 0.257 RESID 789 (E): -0.727 -0.017 ----- 0.349 -0.249 -0.093 RESID 790 (A): 0.438 0.035 ----- -0.172 -0.592 0.435 RESID 791 (E): 3.687 0.582 ----- -0.437 -0.415 0.558 RESID 792 (F): -1.624 -0.127 ----- 0.349 0.003 -0.055 RESID 793 (A): -1.218 0.489 ----- 0.593 -0.355 0.385 RESID 794 (R): 1.881 -0.116 ----- 0.485 -0.168 0.449 RESID 795 (I): 2.222 -0.491 ----- 1.290 -0.287 0.168 RESID 796 (M): 0.463 0.300 ----- -1.855 -1.862 0.518 RESID 797 (S): 1.529 -0.155 ----- 1.583 -0.730 0.211 RESID 798 (I): 4.180 -0.315 ----- 0.498 0.430 -0.588 RESID 799 (V): -8.798 0.403 ----- 0.448 0.513 0.246 RESID 800 (D): 1.819 0.145 ----- 1.754 0.076 0.593 RESID 801 (P): ----- -0.093 ----- 1.072 -0.333 ----- RESID 802 (N): -1.420 0.055 ----- 0.230 -1.734 1.306 RESID 803 (R): 1.515 -0.387 ----- 0.029 -0.724 0.084 RESID 804 (L): 6.488 -0.525 ----- 1.951 1.289 2.478 RESID 805 (G): 3.076 ----- ----- -0.809 ----- 2.475 RESID 806 (V): -5.871 0.220 ----- -1.640 1.879 -0.240 RESID 807 (V): -0.315 -0.339 ----- 0.765 0.490 0.196 RESID 808 (T): -1.177 0.006 ----- 1.926 -0.625 0.438 RESID 809 (F): 3.044 -1.041 ----- 1.047 0.549 1.332 RESID 810 (Q): 0.440 -0.651 ----- 1.031 -0.383 0.817 RESID 811 (A): -1.262 -0.072 ----- 1.230 0.109 0.240 RESID 812 (F): 1.690 -0.319 ----- -0.326 1.348 0.490 RESID 813 (I): -0.733 -0.806 ----- 0.523 -0.169 0.504 RESID 814 (D): 3.025 -0.121 ----- -0.206 -0.526 -0.291 RESID 815 (F): 0.315 -0.237 ----- 0.283 0.168 0.090 RESID 816 (M): -1.370 -0.271 ----- -1.437 -1.542 0.223 RESID 817 (S): 2.255 -0.189 ----- 0.272 -0.301 -0.302 RESID 818 (R): 0.065 0.039 ----- -0.566 0.746 -0.460 RESID 819 (E): 1.345 0.003 ----- -1.406 1.288 0.465 RESID 820 (T): 2.346 0.215 ----- -0.621 0.847 0.471 RESID 821 (A): 1.618 -0.120 ----- 2.220 -1.503 0.528 RESID 822 (D): -2.864 0.218 ----- -0.509 -0.360 -0.026 RESID 823 (T): -5.401 -0.213 ----- 0.893 -1.257 0.099 RESID 824 (D): 0.355 0.218 ----- -2.386 -0.044 -0.505 RESID 825 (T): 1.241 -0.024 ----- -1.570 1.189 -0.337 RESID 826 (A): 0.694 0.028 ----- 0.084 0.260 0.822 RESID 827 (D): -0.381 0.091 ----- -1.269 -0.420 0.371 RESID 828 (Q): 2.166 -0.020 ----- -0.536 -0.098 0.429 RESID 829 (V): 0.537 -0.343 ----- 0.778 -0.001 0.732 RESID 830 (M): 0.999 0.094 ----- -0.340 0.356 -0.094 RESID 831 (A): 0.140 0.526 ----- 0.165 0.548 0.463 RESID 832 (S): -1.654 0.136 ----- -0.460 -0.285 0.017 RESID 833 (F): 2.691 -0.454 ----- 1.079 0.726 0.063 RESID 834 (K): -1.807 -0.135 ----- 1.337 0.133 -0.139 RESID 835 (I): -1.265 -0.021 ----- -0.770 0.014 0.184 RESID 836 (L): 2.351 0.040 ----- -0.240 0.460 -0.417 RESID 837 (A): 0.770 0.001 ----- -0.478 0.278 0.668 RESID 838 (G): 0.286 ----- ----- 0.175 ----- -0.620 RESID 839 (D): -1.782 -0.362 ----- 1.298 -1.497 0.666 RESID 840 (K): -2.559 -0.165 ----- -0.073 0.310 0.104 RESID 841 (N): -0.622 -0.003 ----- -0.399 0.175 -0.209 RESID 842 (Y): -1.907 0.143 ----- -1.120 0.064 -0.675 RESID 843 (I): -5.879 0.252 ----- 0.648 0.073 -0.602 RESID 844 (T): -0.363 0.045 ----- -0.142 0.169 0.027 RESID 845 (M): -0.621 -0.240 ----- -0.069 0.741 -0.257 RESID 846 (D): -1.879 -0.122 ----- 0.819 -0.034 -0.277 RESID 847 (E): 2.430 -0.299 ----- 0.822 -0.364 0.223 RESID 848 (L): -1.479 -0.271 ----- 0.965 0.417 0.283 RESID 849 (R): -1.314 -0.589 ----- 1.451 0.588 0.291 RESID 850 (R): -0.793 -0.130 ----- 0.252 0.036 0.226 RESID 851 (E): -2.396 0.108 ----- -0.648 1.010 -0.311 RESID 852 (L): -2.753 -0.348 ----- 1.457 0.668 -0.009 RESID 853 (P): ----- -0.172 ----- 1.256 1.050 ----- RESID 854 (P): ----- -0.213 ----- 4.392 -0.925 ----- RESID 855 (D): -4.346 -0.089 ----- -0.283 -1.683 0.571 RESID 856 (Q): 2.683 -0.024 ----- -1.221 0.969 -1.192 RESID 857 (A): 0.662 -0.158 ----- 0.288 -0.370 0.809 RESID 858 (E): -5.144 0.002 ----- -0.191 -0.304 0.245 RESID 859 (Y): -1.264 -0.090 ----- -0.016 0.579 -0.835 RESID 860 (C): -1.619 0.719 ----- 0.514 0.189 0.597 RESID 861 (I): 0.390 -0.304 ----- 0.150 0.921 0.391 RESID 862 (A): -6.097 0.166 ----- -1.856 0.385 -1.060 RESID 863 (R): 1.869 -0.114 ----- -0.683 0.769 -0.265 RESID 864 (M): -0.809 0.224 ----- -1.131 3.268 -0.082 RESID 865 (A): -1.912 -0.766 ----- -0.807 0.110 0.351 RESID 866 (P): ----- -0.053 ----- -0.118 1.605 ----- RESID 867 (Y): -3.639 0.147 ----- -0.003 0.608 0.017 RESID 868 (T): ----- -0.262 ----- 0.091 -3.364 ----- RESID 869 (G): ----- ----- ----- -0.118 ----- ----- RESID 870 (P): ----- -0.112 ----- 0.417 -0.357 ----- RESID 871 (D): -0.699 -0.060 ----- -0.808 -1.813 1.026 RESID 872 (S): -1.345 -1.088 ----- 2.533 -1.452 0.168 RESID 873 (V): 0.309 0.089 ----- 0.198 -0.430 -1.839 RESID 874 (P): ----- -0.165 ----- 0.639 0.293 ----- RESID 875 (G): 4.964 ----- ----- 0.854 ----- 0.934 RESID 876 (A): -3.770 -1.636 ----- 2.877 -1.304 0.082 RESID 877 (L): 4.520 -0.366 ----- 0.483 -2.391 0.235 RESID 878 (D): -1.589 0.411 ----- -0.204 -0.495 0.808 RESID 879 (Y): 2.237 0.816 ----- -0.152 0.086 -0.372 RESID 880 (M): 5.270 -0.078 ----- -1.156 -3.063 0.311 RESID 881 (S): -1.469 -0.125 ----- 1.819 0.755 -0.275 RESID 882 (F): 3.024 0.384 ----- 1.809 1.331 0.080 RESID 883 (S): 3.361 -0.111 ----- -0.447 1.286 -1.071 RESID 884 (T): -11.839 -0.201 ----- -0.407 0.409 -0.527 RESID 885 (A): 2.829 -0.088 ----- 0.332 0.175 0.160 RESID 886 (L): 3.444 0.138 ----- -0.496 0.982 0.743 RESID 887 (Y): 3.991 -0.267 ----- 1.468 2.470 0.416 RESID 888 (G): 2.961 ----- ----- -0.002 ----- 0.104 RESID 889 (E): -1.423 -0.231 ----- -0.236 0.245 -0.054 RESID 890 (S): -4.065 -0.276 ----- 0.292 -0.832 -0.029 RESID 891 (D): 1.776 -0.765 ----- 0.634 -1.699 -0.571 DATA CS_STAT_INFO N RMS: 3.027 ppm Count: 139 Average Difference: -0.153 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 160 Average Difference: 0.061 +/- 0.357 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: 1.188 ppm Count: 150 Average Difference: -0.266 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 140 Average Difference: 0.147 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 139 Average Difference: -0.192 +/- 0.616 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.067 0.458 RESID 742 (S): CA 58.148 58.148 60.116 -1.968 RESID 742 (S): CB 63.791 63.791 63.203 0.588 RESID 743 (I): N 122.172 122.172 120.990 1.182 RESID 743 (I): HA 4.362 4.362 4.160 0.202 RESID 743 (I): CA 60.421 60.421 62.014 -1.593 RESID 743 (I): CB 39.166 39.166 38.464 0.702 RESID 743 (I): H 8.132 8.132 8.489 -0.357 RESID 744 (S): N 123.144 123.144 120.706 2.438 RESID 744 (S): HA 4.449 4.449 4.583 -0.134 RESID 744 (S): CA 57.463 57.463 56.867 0.596 RESID 744 (S): CB 65.219 65.219 64.872 0.347 RESID 744 (S): H 8.848 8.848 8.585 0.263 RESID 745 (Q): N 121.619 121.619 123.887 -2.268 RESID 745 (Q): HA 3.952 3.952 4.110 -0.158 RESID 745 (Q): CA 58.768 58.768 59.195 -0.427 RESID 745 (Q): CB 28.512 28.512 28.680 -0.168 RESID 745 (Q): H 9.042 9.042 8.977 0.065 RESID 746 (E): N 118.648 118.648 119.272 -0.624 RESID 746 (E): HA 4.004 4.004 4.152 -0.148 RESID 746 (E): CA 60.223 60.223 59.144 1.079 RESID 746 (E): CB 28.854 28.854 29.583 -0.729 RESID 746 (E): H 8.721 8.721 7.704 1.017 RESID 747 (Q): N 120.463 120.463 120.069 0.394 RESID 747 (Q): HA 3.766 3.766 4.434 -0.668 RESID 747 (Q): CA 58.306 58.306 58.769 -0.463 RESID 747 (Q): CB 28.948 28.948 28.162 0.786 RESID 747 (Q): H 7.838 7.838 8.477 -0.639 RESID 748 (M): N 119.252 119.252 115.353 3.899 RESID 748 (M): HA 4.200 4.200 4.487 -0.287 RESID 748 (M): CA 58.096 58.096 59.186 -1.090 RESID 748 (M): CB 30.900 30.900 32.437 -1.537 RESID 748 (M): H 8.473 8.473 8.287 0.186 RESID 749 (N): N 117.740 117.740 118.470 -0.730 RESID 749 (N): HA 4.474 4.474 4.576 -0.102 RESID 749 (N): CA 55.795 55.795 55.768 0.027 RESID 749 (N): CB 37.413 37.413 38.767 -1.354 RESID 749 (N): H 8.334 8.334 7.719 0.615 RESID 750 (E): N 122.848 122.848 119.169 3.679 RESID 750 (E): HA 4.204 4.204 4.217 -0.013 RESID 750 (E): CA 59.341 59.341 58.388 0.953 RESID 750 (E): CB 29.184 29.184 29.737 -0.553 RESID 750 (E): H 7.838 7.838 8.489 -0.651 RESID 751 (F): N 120.177 120.177 121.984 -1.807 RESID 751 (F): HA 5.021 5.021 4.476 0.545 RESID 751 (F): CA 58.353 58.353 58.614 -0.261 RESID 751 (F): CB 37.797 37.797 40.252 -2.455 RESID 751 (F): H 8.785 8.785 8.263 0.522 RESID 752 (R): N 120.528 120.528 121.237 -0.709 RESID 752 (R): HA 4.160 4.160 3.958 0.202 RESID 752 (R): CA 59.704 59.704 58.463 1.241 RESID 752 (R): CB 29.968 29.968 28.677 1.291 RESID 752 (R): H 9.016 9.016 8.450 0.566 RESID 753 (A): N 121.112 121.112 123.031 -1.919 RESID 753 (A): HA 4.245 4.245 4.428 -0.183 RESID 753 (A): CA 55.331 55.331 54.424 0.907 RESID 753 (A): CB 17.823 17.823 17.789 0.034 RESID 753 (A): H 8.100 8.100 7.913 0.187 RESID 754 (S): N 115.589 115.589 115.507 0.082 RESID 754 (S): HA 4.452 4.452 4.089 0.363 RESID 754 (S): CA 62.675 62.675 59.955 2.720 RESID 754 (S): CB 63.359 63.359 62.526 0.833 RESID 754 (S): H 8.391 8.391 7.721 0.670 RESID 755 (F): N 121.886 121.886 118.228 3.658 RESID 755 (F): HA 3.642 3.642 4.257 -0.615 RESID 755 (F): CA 61.964 61.964 59.693 2.271 RESID 755 (F): CB 39.822 39.822 38.847 0.975 RESID 755 (F): H 8.675 8.675 7.914 0.761 RESID 756 (N): N 113.618 113.618 112.687 0.931 RESID 756 (N): HA 4.427 4.427 4.184 0.243 RESID 756 (N): CA 55.611 55.611 52.374 3.237 RESID 756 (N): CB 37.838 37.838 38.730 -0.892 RESID 756 (N): H 8.593 8.593 7.413 1.180 RESID 757 (H): N 119.679 119.679 120.192 -0.513 RESID 757 (H): HA 4.079 4.079 4.260 -0.181 RESID 757 (H): CA 59.344 59.344 58.684 0.660 RESID 757 (H): CB 29.889 29.889 30.104 -0.215 RESID 757 (H): H 8.139 8.139 7.201 0.938 RESID 758 (F): N 113.051 113.051 116.510 -3.459 RESID 758 (F): HA 4.061 4.061 4.655 -0.594 RESID 758 (F): CA 60.697 60.697 58.406 2.291 RESID 758 (F): CB 38.735 38.735 40.754 -2.019 RESID 758 (F): H 7.585 7.585 7.607 -0.022 RESID 759 (D): N 120.916 120.916 121.805 -0.889 RESID 759 (D): HA 4.509 4.509 4.474 0.035 RESID 759 (D): CA 52.171 52.171 55.219 -3.048 RESID 759 (D): CB 38.009 38.009 40.827 -2.818 RESID 759 (D): H 7.423 7.423 8.046 -0.623 RESID 760 (R): N 124.819 124.819 126.063 -1.244 RESID 760 (R): HA 3.768 3.768 4.096 -0.328 RESID 760 (R): CA 58.275 58.275 58.549 -0.274 RESID 760 (R): CB 30.249 30.249 30.682 -0.433 RESID 760 (R): H 7.781 7.781 8.301 -0.520 RESID 761 (D): N 113.673 113.673 112.923 0.750 RESID 761 (D): HA 4.483 4.483 4.730 -0.247 RESID 761 (D): CA 51.977 51.977 53.279 -1.302 RESID 761 (D): CB 39.522 39.522 41.275 -1.753 RESID 761 (D): H 7.821 7.821 8.102 -0.281 RESID 762 (H): N 114.966 114.966 117.030 -2.064 RESID 762 (H): HA 4.161 4.161 4.345 -0.184 RESID 762 (H): CA 56.618 56.618 56.852 -0.234 RESID 762 (H): CB 26.380 26.380 28.707 -2.327 RESID 762 (H): H 7.744 7.744 8.066 -0.322 RESID 763 (S): N 115.077 115.077 113.328 1.749 RESID 763 (S): HA 4.336 4.336 4.373 -0.037 RESID 763 (S): CA 59.860 59.860 59.318 0.542 RESID 763 (S): CB 65.192 65.192 64.274 0.918 RESID 763 (S): H 8.726 8.726 8.197 0.529 RESID 764 (G): N 116.915 116.915 110.632 6.283 RESID 764 (G): CA 45.449 45.449 45.556 -0.107 RESID 764 (G): H 11.017 11.017 9.031 1.986 RESID 765 (T): N 107.334 107.334 109.700 -2.366 RESID 765 (T): HA 4.829 4.829 5.056 -0.227 RESID 765 (T): CA 58.759 58.759 60.046 -1.287 RESID 765 (T): CB 73.383 73.383 72.120 1.263 RESID 765 (T): H 7.693 7.693 7.791 -0.098 RESID 766 (L): N 124.664 124.664 121.279 3.385 RESID 766 (L): HA 4.900 4.900 4.995 -0.095 RESID 766 (L): CA 52.339 52.339 53.448 -1.109 RESID 766 (L): CB 42.339 42.339 44.602 -2.263 RESID 766 (L): H 9.209 9.209 8.410 0.799 RESID 767 (G): N 112.024 112.024 109.172 2.852 RESID 767 (G): CA 44.123 44.123 43.828 0.295 RESID 767 (G): H 8.910 8.910 8.968 -0.058 RESID 768 (P): HA 4.318 4.318 4.558 -0.240 RESID 768 (P): CA 67.127 67.127 66.084 1.044 RESID 768 (P): CB 32.029 32.029 32.283 -0.254 RESID 769 (E): N 115.246 115.246 118.097 -2.851 RESID 769 (E): HA 3.971 3.971 4.137 -0.166 RESID 769 (E): CA 59.621 59.621 58.934 0.687 RESID 769 (E): CB 28.628 28.628 29.483 -0.855 RESID 769 (E): H 8.622 8.622 8.945 -0.323 RESID 770 (E): N 121.127 121.127 118.126 3.001 RESID 770 (E): HA 4.272 4.272 4.255 0.017 RESID 770 (E): CA 58.497 58.497 58.400 0.097 RESID 770 (E): CB 31.372 31.372 29.948 1.424 RESID 770 (E): H 7.493 7.493 7.982 -0.489 RESID 771 (F): N 117.688 117.688 122.540 -4.852 RESID 771 (F): HA 4.355 4.355 4.231 0.123 RESID 771 (F): CA 58.625 58.625 60.767 -2.142 RESID 771 (F): CB 38.810 38.810 39.143 -0.333 RESID 771 (F): H 9.110 9.110 8.950 0.160 RESID 772 (K): N 119.789 119.789 118.678 1.111 RESID 772 (K): HA 3.313 3.313 3.740 -0.427 RESID 772 (K): CA 60.672 60.672 58.364 2.308 RESID 772 (K): CB 31.979 31.979 30.904 1.075 RESID 772 (K): H 8.594 8.594 8.060 0.534 RESID 773 (A): N 118.461 118.461 120.839 -2.378 RESID 773 (A): HA 3.881 3.881 4.007 -0.126 RESID 773 (A): CA 55.013 55.013 53.802 1.211 RESID 773 (A): CB 17.629 17.629 18.959 -1.330 RESID 773 (A): H 7.231 7.231 7.701 -0.470 RESID 774 (C): N 120.913 120.913 119.503 1.410 RESID 774 (C): HA 2.435 2.435 3.369 -0.934 RESID 774 (C): CA 61.174 61.174 62.361 -1.187 RESID 774 (C): CB 26.215 26.215 27.291 -1.076 RESID 774 (C): H 7.498 7.498 7.789 -0.291 RESID 775 (L): N 119.201 119.201 118.856 0.345 RESID 775 (L): HA 3.766 3.766 3.503 0.263 RESID 775 (L): CA 57.932 57.932 56.629 1.303 RESID 775 (L): CB 40.950 40.950 41.274 -0.324 RESID 775 (L): H 8.372 8.372 7.816 0.556 RESID 776 (I): N 121.051 121.051 118.340 2.711 RESID 776 (I): HA 4.090 4.090 2.472 1.618 RESID 776 (I): CA 65.244 65.244 64.167 1.077 RESID 776 (I): CB 37.991 37.991 37.229 0.762 RESID 776 (I): H 8.358 8.358 6.685 1.673 RESID 777 (S): N 119.109 119.109 113.096 6.013 RESID 777 (S): HA 4.291 4.291 4.132 0.159 RESID 777 (S): CA 61.725 61.725 59.492 2.233 RESID 777 (S): CB 62.995 62.995 63.183 -0.188 RESID 777 (S): H 7.822 7.822 7.217 0.605 RESID 778 (L): N 121.208 121.208 117.302 3.906 RESID 778 (L): HA 4.506 4.506 4.316 0.190 RESID 778 (L): CA 54.999 54.999 53.660 1.339 RESID 778 (L): CB 42.670 42.670 42.277 0.393 RESID 778 (L): H 7.671 7.671 7.028 0.643 RESID 779 (G): N 106.232 106.232 107.168 -0.936 RESID 779 (G): CA 45.287 45.287 45.004 0.283 RESID 779 (G): H 7.897 7.897 7.187 0.710 RESID 780 (Y): N 120.772 120.772 118.043 2.729 RESID 780 (Y): HA 4.142 4.142 4.610 -0.468 RESID 780 (Y): CA 59.231 59.231 54.764 4.467 RESID 780 (Y): CB 38.341 38.341 38.644 -0.303 RESID 780 (Y): H 8.072 8.072 7.402 0.670 RESID 781 (D): N 124.304 124.304 119.014 5.290 RESID 781 (D): HA 4.665 4.665 4.602 0.063 RESID 781 (D): CA 53.148 53.148 54.529 -1.381 RESID 781 (D): CB 39.804 39.804 40.385 -0.581 RESID 781 (D): H 8.862 8.862 9.043 -0.181 RESID 782 (I): N 122.271 122.271 112.465 9.806 RESID 782 (I): HA 4.341 4.341 4.464 -0.123 RESID 782 (I): CA 58.992 58.992 58.966 0.026 RESID 782 (I): CB 37.907 37.907 41.994 -4.087 RESID 782 (I): H 7.344 7.344 6.887 0.457 RESID 783 (G): N 112.322 112.322 106.108 6.214 RESID 783 (G): CA 44.523 44.523 44.276 0.247 RESID 783 (G): H 8.122 8.122 8.210 -0.088 RESID 784 (N): N 118.727 118.727 117.446 1.281 RESID 784 (N): HA 4.882 4.882 4.650 0.232 RESID 784 (N): CA 52.098 52.098 53.090 -0.993 RESID 784 (N): CB 37.424 37.424 38.532 -1.109 RESID 784 (N): H 8.452 8.452 8.517 -0.065 RESID 785 (D): N 119.826 119.826 122.418 -2.592 RESID 785 (D): HA 4.778 4.778 4.682 0.096 RESID 785 (D): CA 52.164 52.164 53.100 -0.936 RESID 785 (D): CB 39.657 39.657 40.774 -1.117 RESID 785 (D): H 8.145 8.145 7.830 0.315 RESID 786 (P): HA 4.271 4.271 4.222 0.049 RESID 786 (P): CA 66.265 66.265 65.385 0.880 RESID 786 (P): CB 32.011 32.011 32.160 -0.148 RESID 787 (Q): N 118.097 118.097 117.567 0.530 RESID 787 (Q): HA 4.141 4.141 4.206 -0.065 RESID 787 (Q): CA 59.115 59.115 58.209 0.906 RESID 787 (Q): CB 27.732 27.732 28.284 -0.551 RESID 787 (Q): H 8.409 8.409 8.371 0.038 RESID 788 (G): N 113.421 113.421 109.187 4.234 RESID 788 (G): CA 47.317 47.317 46.875 0.442 RESID 788 (G): H 8.644 8.644 8.431 0.213 RESID 789 (E): N 121.223 121.223 121.687 -0.464 RESID 789 (E): HA 4.148 4.148 4.246 -0.098 RESID 789 (E): CA 59.344 59.344 58.979 0.365 RESID 789 (E): CB 29.435 29.435 29.707 -0.272 RESID 789 (E): H 8.514 8.514 8.560 -0.046 RESID 790 (A): N 122.879 122.879 122.765 0.114 RESID 790 (A): HA 4.247 4.247 4.192 0.055 RESID 790 (A): CA 54.907 54.907 55.090 -0.183 RESID 790 (A): CB 17.780 17.780 18.327 -0.547 RESID 790 (A): H 8.024 8.024 7.635 0.389 RESID 791 (E): N 122.622 122.622 119.196 3.426 RESID 791 (E): HA 4.687 4.687 4.087 0.600 RESID 791 (E): CA 58.134 58.134 58.742 -0.609 RESID 791 (E): CB 29.061 29.061 29.496 -0.435 RESID 791 (E): H 8.280 8.280 7.924 0.356 RESID 792 (F): N 119.949 119.949 120.938 -0.989 RESID 792 (F): HA 4.038 4.038 4.249 -0.211 RESID 792 (F): CA 61.812 61.812 60.958 0.854 RESID 792 (F): CB 38.598 38.598 38.634 -0.036 RESID 792 (F): H 8.722 8.722 8.802 -0.080 RESID 793 (A): N 119.652 119.652 121.782 -2.130 RESID 793 (A): HA 3.854 3.854 3.311 0.543 RESID 793 (A): CA 54.902 54.902 54.557 0.345 RESID 793 (A): CB 17.628 17.628 17.842 -0.214 RESID 793 (A): H 8.163 8.163 7.950 0.213 RESID 794 (R): N 121.092 121.092 119.328 1.764 RESID 794 (R): HA 3.910 3.910 3.988 -0.078 RESID 794 (R): CA 59.471 59.471 59.146 0.325 RESID 794 (R): CB 30.092 30.092 30.207 -0.115 RESID 794 (R): H 8.034 8.034 7.525 0.509 RESID 795 (I): N 121.394 121.394 120.784 0.610 RESID 795 (I): HA 3.388 3.388 3.721 -0.333 RESID 795 (I): CA 65.848 65.848 65.185 0.663 RESID 795 (I): CB 38.209 38.209 38.157 0.052 RESID 795 (I): H 8.049 8.049 7.768 0.281 RESID 796 (M): N 119.012 119.012 117.019 1.993 RESID 796 (M): HA 4.155 4.155 3.996 0.159 RESID 796 (M): CA 56.470 56.470 57.722 -1.252 RESID 796 (M): CB 29.892 29.892 31.499 -1.607 RESID 796 (M): H 8.589 8.589 8.194 0.395 RESID 797 (S): N 114.132 114.132 112.646 1.486 RESID 797 (S): HA 4.097 4.097 4.329 -0.232 RESID 797 (S): CA 61.231 61.231 60.088 1.143 RESID 797 (S): CB 62.895 62.895 63.528 -0.633 RESID 797 (S): H 7.732 7.732 7.547 0.185 RESID 798 (I): N 120.873 120.873 118.018 2.855 RESID 798 (I): HA 3.818 3.818 4.139 -0.321 RESID 798 (I): CA 63.875 63.875 63.502 0.373 RESID 798 (I): CB 38.863 38.863 38.480 0.383 RESID 798 (I): H 7.352 7.352 7.535 -0.183 RESID 799 (V): N 110.552 110.552 112.797 -2.245 RESID 799 (V): HA 4.243 4.243 3.978 0.265 RESID 799 (V): CA 62.616 62.616 61.122 1.494 RESID 799 (V): CB 32.416 32.416 30.492 1.924 RESID 799 (V): H 7.648 7.648 7.902 -0.254 RESID 800 (D): N 119.435 119.435 120.452 -1.017 RESID 800 (D): HA 5.225 5.225 5.119 0.106 RESID 800 (D): CA 51.715 51.715 50.261 1.454 RESID 800 (D): CB 41.086 41.086 41.197 -0.111 RESID 800 (D): H 8.074 8.074 7.424 0.650 RESID 801 (P): HA 4.331 4.331 4.456 -0.125 RESID 801 (P): CA 64.819 64.819 63.988 0.831 RESID 801 (P): CB 31.689 31.689 31.906 -0.217 RESID 802 (N): N 115.164 115.164 116.107 -0.943 RESID 802 (N): HA 4.760 4.760 4.693 0.067 RESID 802 (N): CA 52.998 52.998 52.829 0.169 RESID 802 (N): CB 37.952 37.952 39.705 -1.753 RESID 802 (N): H 8.949 8.949 7.795 1.154 RESID 803 (R): N 117.446 117.446 116.322 1.124 RESID 803 (R): HA 3.830 3.830 4.216 -0.386 RESID 803 (R): CA 56.888 56.888 56.958 -0.070 RESID 803 (R): CB 26.354 26.354 26.996 -0.642 RESID 803 (R): H 7.958 7.958 7.978 -0.020 RESID 804 (L): N 123.307 123.307 115.241 8.066 RESID 804 (L): HA 4.156 4.156 4.686 -0.530 RESID 804 (L): CA 56.373 56.373 54.599 1.774 RESID 804 (L): CB 42.930 42.930 41.733 1.196 RESID 804 (L): H 10.591 10.591 8.249 2.342 RESID 805 (G): N 110.516 110.516 107.656 2.860 RESID 805 (G): CA 44.944 44.944 45.833 -0.889 RESID 805 (G): H 11.001 11.001 8.725 2.276 RESID 806 (V): N 109.840 109.840 115.318 -5.478 RESID 806 (V): HA 4.571 4.571 4.671 -0.100 RESID 806 (V): CA 58.566 58.566 59.803 -1.236 RESID 806 (V): CB 36.853 36.853 35.152 1.701 RESID 806 (V): H 6.831 6.831 7.314 -0.483 RESID 807 (V): N 122.184 122.184 122.005 0.179 RESID 807 (V): HA 4.167 4.167 4.502 -0.335 RESID 807 (V): CA 61.644 61.644 59.461 2.183 RESID 807 (V): CB 32.383 32.383 31.988 0.395 RESID 807 (V): H 9.007 9.007 8.682 0.325 RESID 808 (T): N 117.391 117.391 118.096 -0.705 RESID 808 (T): HA 4.593 4.593 4.475 0.118 RESID 808 (T): CA 60.615 60.615 58.458 2.158 RESID 808 (T): CB 70.695 70.695 70.653 0.041 RESID 808 (T): H 7.925 7.925 7.308 0.617 RESID 809 (F): N 122.236 122.236 118.306 3.930 RESID 809 (F): HA 3.640 3.640 4.615 -0.975 RESID 809 (F): CA 61.749 61.749 60.936 0.813 RESID 809 (F): CB 38.177 38.177 37.615 0.562 RESID 809 (F): H 9.349 9.349 7.874 1.475 RESID 810 (Q): N 116.788 116.788 116.727 0.061 RESID 810 (Q): HA 3.598 3.598 4.221 -0.623 RESID 810 (Q): CA 58.582 58.582 57.699 0.883 RESID 810 (Q): CB 28.199 28.199 28.564 -0.365 RESID 810 (Q): H 8.572 8.572 7.972 0.600 RESID 811 (A): N 121.208 121.208 122.676 -1.468 RESID 811 (A): HA 4.119 4.119 4.157 -0.038 RESID 811 (A): CA 54.911 54.911 53.879 1.032 RESID 811 (A): CB 19.265 19.265 18.698 0.567 RESID 811 (A): H 7.667 7.667 7.819 -0.152 RESID 812 (F): N 119.805 119.805 118.714 1.091 RESID 812 (F): HA 3.980 3.980 4.292 -0.312 RESID 812 (F): CA 61.740 61.740 62.307 -0.567 RESID 812 (F): CB 39.670 39.670 38.523 1.147 RESID 812 (F): H 8.400 8.400 8.361 0.039 RESID 813 (I): N 118.098 118.098 117.838 0.260 RESID 813 (I): HA 3.146 3.146 4.095 -0.949 RESID 813 (I): CA 63.299 63.299 62.625 0.674 RESID 813 (I): CB 36.202 36.202 36.415 -0.213 RESID 813 (I): H 8.364 8.364 7.883 0.481 RESID 814 (D): N 123.528 123.528 120.618 2.910 RESID 814 (D): HA 4.196 4.196 4.402 -0.206 RESID 814 (D): CA 57.680 57.680 57.434 0.246 RESID 814 (D): CB 40.236 40.236 40.673 -0.437 RESID 814 (D): H 8.221 8.221 7.885 0.336 RESID 815 (F): N 120.584 120.584 120.578 0.006 RESID 815 (F): HA 4.129 4.129 4.548 -0.419 RESID 815 (F): CA 61.084 61.084 60.833 0.251 RESID 815 (F): CB 39.698 39.698 39.730 -0.032 RESID 815 (F): H 7.887 7.887 7.987 -0.100 RESID 816 (M): N 116.960 116.960 120.751 -3.791 RESID 816 (M): HA 3.782 3.782 4.118 -0.336 RESID 816 (M): CA 55.662 55.662 57.520 -1.858 RESID 816 (M): CB 30.033 30.033 31.423 -1.390 RESID 816 (M): H 8.372 8.372 8.215 0.157 RESID 817 (S): N 114.277 114.277 114.479 -0.202 RESID 817 (S): HA 4.194 4.194 4.310 -0.116 RESID 817 (S): CA 60.521 60.521 60.865 -0.344 RESID 817 (S): CB 63.185 63.185 62.971 0.214 RESID 817 (S): H 8.074 8.074 8.256 -0.182 RESID 818 (R): N 121.493 121.493 119.692 1.801 RESID 818 (R): HA 4.124 4.124 4.231 -0.107 RESID 818 (R): CA 57.684 57.684 56.170 1.514 RESID 818 (R): CB 30.315 30.315 29.142 1.173 RESID 818 (R): H 7.288 7.288 8.208 -0.920 RESID 819 (E): N 119.737 119.737 118.353 1.384 RESID 819 (E): HA 4.101 4.101 4.027 0.074 RESID 819 (E): CA 57.066 57.066 58.905 -1.839 RESID 819 (E): CB 30.491 30.491 28.930 1.561 RESID 819 (E): H 8.045 8.045 7.610 0.435 RESID 820 (T): N 112.128 112.128 110.485 1.643 RESID 820 (T): HA 4.280 4.280 4.012 0.268 RESID 820 (T): CA 62.055 62.055 62.981 -0.926 RESID 820 (T): CB 69.828 69.828 68.782 1.046 RESID 820 (T): H 7.760 7.760 7.538 0.222 RESID 821 (A): N 126.098 126.098 124.607 1.491 RESID 821 (A): HA 4.284 4.284 4.271 0.013 RESID 821 (A): CA 52.726 52.726 53.148 -0.422 RESID 821 (A): CB 19.304 19.304 20.090 -0.786 RESID 821 (A): H 7.957 7.957 7.491 0.466 RESID 822 (D): N 119.904 119.904 115.171 4.733 RESID 822 (D): HA 4.613 4.613 4.748 -0.135 RESID 822 (D): CA 54.335 54.335 53.856 0.479 RESID 822 (D): CB 41.032 41.032 43.208 -2.176 RESID 822 (D): H 8.352 8.352 7.961 0.391 RESID 823 (T): N 114.142 114.142 117.865 -3.723 RESID 823 (T): HA 4.278 4.278 4.581 -0.303 RESID 823 (T): CA 62.117 62.117 61.592 0.525 RESID 823 (T): CB 69.584 69.584 71.587 -2.003 RESID 823 (T): H 8.079 8.079 7.938 0.141 RESID 824 (D): N 123.261 123.261 123.329 -0.068 RESID 824 (D): HA 4.657 4.657 4.460 0.197 RESID 824 (D): CA 54.786 54.786 56.999 -2.213 RESID 824 (D): CB 41.085 41.085 41.067 0.018 RESID 824 (D): H 8.431 8.431 8.825 -0.394 RESID 825 (T): N 114.932 114.932 111.465 3.467 RESID 825 (T): HA 4.161 4.161 4.308 -0.147 RESID 825 (T): CA 63.109 63.109 64.059 -0.950 RESID 825 (T): CB 69.455 69.455 69.025 0.430 RESID 825 (T): H 8.155 8.155 8.528 -0.373 RESID 826 (A): N 124.961 124.961 124.379 0.582 RESID 826 (A): HA 4.160 4.160 4.110 0.050 RESID 826 (A): CA 54.392 54.392 54.358 0.034 RESID 826 (A): CB 18.610 18.610 18.289 0.321 RESID 826 (A): H 8.379 8.379 7.526 0.853 RESID 827 (D): N 117.765 117.765 117.943 -0.178 RESID 827 (D): HA 4.425 4.425 4.370 0.055 RESID 827 (D): CA 56.051 56.051 56.987 -0.936 RESID 827 (D): CB 40.559 40.559 41.105 -0.546 RESID 827 (D): H 8.250 8.250 7.821 0.429 RESID 828 (Q): N 120.523 120.523 118.340 2.183 RESID 828 (Q): HA 4.091 4.091 4.089 0.002 RESID 828 (Q): CA 57.814 57.814 58.224 -0.410 RESID 828 (Q): CB 28.549 28.549 28.837 -0.288 RESID 828 (Q): H 8.076 8.076 7.742 0.334 RESID 829 (V): N 120.970 120.970 121.392 -0.422 RESID 829 (V): HA 3.525 3.525 3.795 -0.270 RESID 829 (V): CA 65.194 65.194 64.278 0.915 RESID 829 (V): CB 31.541 31.541 31.364 0.177 RESID 829 (V): H 8.051 8.051 7.409 0.642 RESID 830 (M): N 119.572 119.572 118.753 0.819 RESID 830 (M): HA 4.006 4.006 3.921 0.085 RESID 830 (M): CA 57.977 57.977 57.923 0.054 RESID 830 (M): CB 31.995 31.995 31.649 0.346 RESID 830 (M): H 8.110 8.110 7.759 0.351 RESID 831 (A): N 121.059 121.059 120.653 0.406 RESID 831 (A): HA 4.045 4.045 3.352 0.693 RESID 831 (A): CA 54.501 54.501 53.949 0.552 RESID 831 (A): CB 18.067 18.067 17.832 0.235 RESID 831 (A): H 7.836 7.836 7.304 0.532 RESID 832 (S): N 114.256 114.256 115.570 -1.314 RESID 832 (S): HA 4.141 4.141 4.007 0.134 RESID 832 (S): CA 60.845 60.845 61.189 -0.344 RESID 832 (S): CB 62.613 62.613 62.824 -0.211 RESID 832 (S): H 7.714 7.714 7.322 0.392 RESID 833 (F): N 121.847 121.847 118.957 2.890 RESID 833 (F): HA 3.823 3.823 4.224 -0.401 RESID 833 (F): CA 58.627 58.627 57.276 1.351 RESID 833 (F): CB 38.127 38.127 37.214 0.913 RESID 833 (F): H 7.740 7.740 7.596 0.144 RESID 834 (K): N 118.759 118.759 120.368 -1.609 RESID 834 (K): HA 3.589 3.589 3.745 -0.156 RESID 834 (K): CA 59.384 59.384 58.103 1.281 RESID 834 (K): CB 32.143 32.143 32.026 0.117 RESID 834 (K): H 7.843 7.843 8.019 -0.176 RESID 835 (I): N 118.537 118.537 120.090 -1.553 RESID 835 (I): HA 3.736 3.736 3.722 0.014 RESID 835 (I): CA 63.714 63.714 64.586 -0.872 RESID 835 (I): CB 37.825 37.825 37.902 -0.077 RESID 835 (I): H 7.315 7.315 7.242 0.073 RESID 836 (L): N 121.201 121.201 118.839 2.362 RESID 836 (L): HA 3.955 3.955 3.810 0.145 RESID 836 (L): CA 57.074 57.074 57.275 -0.201 RESID 836 (L): CB 42.415 42.415 41.930 0.485 RESID 836 (L): H 7.625 7.625 7.881 -0.256 RESID 837 (A): N 119.184 119.184 118.446 0.738 RESID 837 (A): HA 3.895 3.895 3.893 0.002 RESID 837 (A): CA 53.301 53.301 53.961 -0.660 RESID 837 (A): CB 19.338 19.338 18.852 0.486 RESID 837 (A): H 8.099 8.099 7.463 0.636 RESID 838 (G): N 107.030 107.030 106.460 0.570 RESID 838 (G): CA 46.918 46.918 46.905 0.013 RESID 838 (G): H 7.676 7.676 8.485 -0.809 RESID 839 (D): N 122.291 122.291 124.410 -2.119 RESID 839 (D): HA 4.477 4.477 4.705 -0.228 RESID 839 (D): CA 54.511 54.511 53.933 0.578 RESID 839 (D): CB 40.181 40.181 41.339 -1.157 RESID 839 (D): H 8.704 8.704 8.041 0.663 RESID 840 (K): N 117.582 117.582 120.733 -3.151 RESID 840 (K): HA 4.301 4.301 4.445 -0.144 RESID 840 (K): CA 55.780 55.780 55.696 0.084 RESID 840 (K): CB 33.710 33.710 33.344 0.366 RESID 840 (K): H 7.583 7.583 7.489 0.094 RESID 841 (N): N 116.678 116.678 116.175 0.503 RESID 841 (N): HA 4.611 4.611 4.544 0.067 RESID 841 (N): CA 53.466 53.466 54.163 -0.697 RESID 841 (N): CB 39.155 39.155 39.101 0.054 RESID 841 (N): H 8.693 8.693 8.913 -0.220 RESID 842 (Y): N 112.236 112.236 113.373 -1.137 RESID 842 (Y): HA 4.986 4.986 4.672 0.314 RESID 842 (Y): CA 54.918 54.918 56.211 -1.293 RESID 842 (Y): CB 40.595 40.595 40.236 0.359 RESID 842 (Y): H 6.637 6.637 7.196 -0.559 RESID 843 (I): N 115.475 115.475 122.182 -6.707 RESID 843 (I): HA 4.792 4.792 4.515 0.277 RESID 843 (I): CA 58.957 58.957 58.440 0.517 RESID 843 (I): CB 43.009 43.009 42.651 0.358 RESID 843 (I): H 8.630 8.630 9.292 -0.662 RESID 844 (T): N 117.169 117.169 118.962 -1.793 RESID 844 (T): HA 5.370 5.370 5.210 0.160 RESID 844 (T): CA 60.177 60.177 60.600 -0.423 RESID 844 (T): CB 71.088 71.088 70.717 0.371 RESID 844 (T): H 9.330 9.330 9.393 -0.063 RESID 845 (M): N 119.860 119.860 120.408 -0.548 RESID 845 (M): HA 3.824 3.824 4.034 -0.210 RESID 845 (M): CA 60.321 60.321 60.356 -0.035 RESID 845 (M): CB 33.030 33.030 32.167 0.863 RESID 845 (M): H 8.556 8.556 8.873 -0.317 RESID 846 (D): N 116.363 116.363 117.485 -1.122 RESID 846 (D): HA 4.280 4.280 4.431 -0.151 RESID 846 (D): CA 57.404 57.404 56.880 0.524 RESID 846 (D): CB 40.584 40.584 40.579 0.005 RESID 846 (D): H 8.377 8.377 8.713 -0.336 RESID 847 (E): N 120.577 120.577 118.442 2.135 RESID 847 (E): HA 3.854 3.854 4.168 -0.314 RESID 847 (E): CA 59.657 59.657 58.658 0.999 RESID 847 (E): CB 29.660 29.660 30.150 -0.490 RESID 847 (E): H 7.855 7.855 7.551 0.304 RESID 848 (L): N 118.714 118.714 119.506 -0.792 RESID 848 (L): HA 3.822 3.822 4.086 -0.264 RESID 848 (L): CA 58.725 58.725 57.736 0.989 RESID 848 (L): CB 42.457 42.457 42.153 0.304 RESID 848 (L): H 7.849 7.849 7.550 0.299 RESID 849 (R): N 113.972 113.972 114.678 -0.706 RESID 849 (R): HA 3.924 3.924 4.440 -0.516 RESID 849 (R): CA 58.595 58.595 56.868 1.727 RESID 849 (R): CB 30.100 30.100 29.237 0.863 RESID 849 (R): H 8.053 8.053 7.828 0.225 RESID 850 (R): N 118.178 118.178 118.675 -0.497 RESID 850 (R): HA 4.193 4.193 4.419 -0.226 RESID 850 (R): CA 58.245 58.245 57.407 0.838 RESID 850 (R): CB 31.120 31.120 31.730 -0.610 RESID 850 (R): H 7.743 7.743 7.917 -0.174 RESID 851 (E): N 115.518 115.518 119.398 -3.880 RESID 851 (E): HA 4.350 4.350 4.354 -0.004 RESID 851 (E): CA 56.886 56.886 57.519 -0.633 RESID 851 (E): CB 31.590 31.590 31.331 0.259 RESID 851 (E): H 7.596 7.596 7.760 -0.164 RESID 852 (L): N 119.148 119.148 121.531 -2.383 RESID 852 (L): HA 4.894 4.894 5.075 -0.181 RESID 852 (L): CA 52.174 52.174 51.461 0.713 RESID 852 (L): CB 42.469 42.469 42.108 0.361 RESID 852 (L): H 7.890 7.890 7.773 0.117 RESID 853 (P): HA 4.347 4.347 4.477 -0.130 RESID 853 (P): CA 65.119 65.119 63.919 1.200 RESID 853 (P): CB 31.631 31.631 30.345 1.286 RESID 854 (P): HA 4.270 4.270 4.522 -0.252 RESID 854 (P): CA 66.336 66.336 61.792 4.544 RESID 854 (P): CB 32.256 32.256 33.315 -1.059 RESID 855 (D): N 114.865 114.865 119.063 -4.198 RESID 855 (D): HA 4.349 4.349 4.332 0.017 RESID 855 (D): CA 56.913 56.913 56.796 0.117 RESID 855 (D): CB 39.244 39.244 40.226 -0.982 RESID 855 (D): H 8.801 8.801 8.322 0.479 RESID 856 (Q): N 121.465 121.465 118.976 2.489 RESID 856 (Q): HA 4.199 4.199 4.328 -0.129 RESID 856 (Q): CA 58.317 58.317 59.386 -1.069 RESID 856 (Q): CB 29.247 29.247 28.345 0.902 RESID 856 (Q): H 7.472 7.472 8.432 -0.960 RESID 857 (A): N 122.805 122.805 122.080 0.725 RESID 857 (A): HA 3.799 3.799 4.001 -0.202 RESID 857 (A): CA 56.303 56.303 55.861 0.442 RESID 857 (A): CB 17.944 17.944 18.179 -0.235 RESID 857 (A): H 8.882 8.882 8.103 0.779 RESID 858 (E): N 114.094 114.094 118.909 -4.815 RESID 858 (E): HA 4.024 4.024 4.018 0.006 RESID 858 (E): CA 58.682 58.682 58.794 -0.112 RESID 858 (E): CB 28.639 28.639 28.988 -0.349 RESID 858 (E): H 8.155 8.155 7.906 0.249 RESID 859 (Y): N 120.665 120.665 122.137 -1.472 RESID 859 (Y): HA 4.084 4.084 4.175 -0.091 RESID 859 (Y): CA 61.006 61.006 61.134 -0.128 RESID 859 (Y): CB 38.687 38.687 38.189 0.498 RESID 859 (Y): H 7.708 7.708 8.290 -0.582 RESID 860 (C): N 115.812 115.812 117.236 -1.424 RESID 860 (C): HA 4.158 4.158 3.434 0.724 RESID 860 (C): CA 64.254 64.254 63.979 0.275 RESID 860 (C): CB 27.304 27.304 27.004 0.300 RESID 860 (C): H 8.113 8.113 7.874 0.239 RESID 861 (I): N 120.078 120.078 119.916 0.162 RESID 861 (I): HA 3.339 3.339 3.651 -0.312 RESID 861 (I): CA 65.643 65.643 65.384 0.259 RESID 861 (I): CB 38.714 38.714 37.646 1.068 RESID 861 (I): H 8.453 8.453 8.035 0.418 RESID 862 (A): N 116.691 116.691 122.570 -5.879 RESID 862 (A): HA 4.209 4.209 4.002 0.207 RESID 862 (A): CA 53.222 53.222 54.760 -1.538 RESID 862 (A): CB 19.002 19.002 18.553 0.449 RESID 862 (A): H 7.307 7.307 8.302 -0.995 RESID 863 (R): N 117.226 117.226 114.668 2.558 RESID 863 (R): HA 4.274 4.274 4.565 -0.291 RESID 863 (R): CA 56.051 56.051 56.188 -0.137 RESID 863 (R): CB 31.389 31.389 30.791 0.598 RESID 863 (R): H 7.358 7.358 7.623 -0.265 RESID 864 (M): N 117.583 117.583 118.474 -0.891 RESID 864 (M): HA 4.561 4.561 4.462 0.099 RESID 864 (M): CA 54.927 54.927 55.736 -0.809 RESID 864 (M): CB 37.418 37.418 34.253 3.165 RESID 864 (M): H 7.153 7.153 7.313 -0.160 RESID 865 (A): N 124.643 124.643 125.318 -0.675 RESID 865 (A): HA 3.866 3.866 4.736 -0.870 RESID 865 (A): CA 49.194 49.194 49.393 -0.199 RESID 865 (A): CB 18.647 18.647 18.566 0.081 RESID 865 (A): H 8.557 8.557 8.156 0.401 RESID 866 (P): HA 4.496 4.496 4.513 -0.017 RESID 866 (P): CA 62.724 62.724 62.841 -0.117 RESID 866 (P): CB 31.980 31.980 30.313 1.667 RESID 867 (Y): N 122.461 122.461 127.190 -4.729 RESID 867 (Y): HA 4.728 4.728 4.435 0.293 RESID 867 (Y): CA 57.096 57.096 57.556 -0.460 RESID 867 (Y): CB 39.175 39.175 38.523 0.652 RESID 867 (Y): H 8.128 8.128 8.138 -0.010 RESID 868 (T): HA 4.351 4.351 4.415 -0.064 RESID 868 (T): CA 60.271 60.271 60.594 -0.323 RESID 868 (T): CB 68.737 68.737 70.854 -2.117 RESID 869 (G): CA 44.914 44.914 45.303 -0.389 RESID 870 (P): HA 4.329 4.329 4.477 -0.148 RESID 870 (P): CA 64.697 64.697 63.989 0.708 RESID 870 (P): CB 31.579 31.579 31.947 -0.368 RESID 871 (D): N 116.207 116.207 116.034 0.173 RESID 871 (D): HA 4.604 4.604 4.616 -0.012 RESID 871 (D): CA 52.749 52.749 54.673 -1.924 RESID 871 (D): CB 38.929 38.929 40.849 -1.920 RESID 871 (D): H 9.267 9.267 8.315 0.952 RESID 872 (S): N 112.349 112.349 114.901 -2.552 RESID 872 (S): HA 3.497 3.497 4.095 -0.598 RESID 872 (S): CA 59.065 59.065 58.270 0.795 RESID 872 (S): CB 63.125 63.125 64.566 -1.441 RESID 872 (S): H 7.487 7.487 7.565 -0.078 RESID 873 (V): N 113.567 113.567 113.088 0.479 RESID 873 (V): HA 4.729 4.729 4.635 0.094 RESID 873 (V): CA 58.044 58.044 57.523 0.521 RESID 873 (V): CB 32.911 32.911 33.670 -0.760 RESID 873 (V): H 6.411 6.411 7.835 -1.424 RESID 874 (P): HA 4.296 4.296 4.415 -0.119 RESID 874 (P): CA 64.335 64.335 63.665 0.670 RESID 874 (P): CB 31.515 31.515 31.763 -0.248 RESID 875 (G): N 112.118 112.118 110.774 1.344 RESID 875 (G): CA 45.557 45.557 45.056 0.501 RESID 875 (G): H 8.800 8.800 8.520 0.280 RESID 876 (A): N 120.262 120.262 122.526 -2.264 RESID 876 (A): HA 4.100 4.100 5.577 -1.477 RESID 876 (A): CA 53.073 53.073 50.497 2.576 RESID 876 (A): CB 20.508 20.508 21.789 -1.281 RESID 876 (A): H 7.762 7.762 7.608 0.154 RESID 877 (L): N 125.695 125.695 121.322 4.373 RESID 877 (L): HA 4.776 4.776 5.254 -0.478 RESID 877 (L): CA 54.269 54.269 53.787 0.482 RESID 877 (L): CB 44.799 44.799 47.111 -2.312 RESID 877 (L): H 9.595 9.595 9.364 0.231 RESID 878 (D): N 119.823 119.823 121.537 -1.714 RESID 878 (D): HA 4.879 4.879 4.464 0.415 RESID 878 (D): CA 51.997 51.997 52.379 -0.382 RESID 878 (D): CB 40.781 40.781 41.442 -0.661 RESID 878 (D): H 9.031 9.031 8.103 0.928 RESID 879 (Y): N 126.556 126.556 123.480 3.076 RESID 879 (Y): HA 4.591 4.591 3.817 0.774 RESID 879 (Y): CA 59.396 59.396 59.667 -0.271 RESID 879 (Y): CB 37.321 37.321 37.366 -0.045 RESID 879 (Y): H 7.456 7.456 7.891 -0.435 RESID 880 (M): N 119.958 119.958 114.689 5.269 RESID 880 (M): HA 4.605 4.605 4.642 -0.037 RESID 880 (M): CA 56.044 56.044 57.076 -1.032 RESID 880 (M): CB 30.101 30.101 32.959 -2.857 RESID 880 (M): H 7.627 7.627 7.288 0.339 RESID 881 (S): N 114.328 114.328 115.572 -1.244 RESID 881 (S): HA 4.471 4.471 4.631 -0.160 RESID 881 (S): CA 58.917 58.917 56.979 1.938 RESID 881 (S): CB 64.447 64.447 63.760 0.687 RESID 881 (S): H 7.726 7.726 7.772 -0.046 RESID 882 (F): N 122.735 122.735 120.455 2.280 RESID 882 (F): HA 4.722 4.722 4.369 0.353 RESID 882 (F): CA 59.231 59.231 57.386 1.845 RESID 882 (F): CB 40.285 40.285 39.000 1.285 RESID 882 (F): H 7.385 7.385 7.301 0.084 RESID 883 (S): N 120.156 120.156 117.384 2.772 RESID 883 (S): HA 4.299 4.299 4.337 -0.038 RESID 883 (S): CA 57.280 57.280 58.511 -1.231 RESID 883 (S): CB 64.601 64.601 63.693 0.908 RESID 883 (S): H 7.472 7.472 8.303 -0.831 RESID 884 (T): N 110.683 110.683 116.079 -5.396 RESID 884 (T): HA 3.966 3.966 4.026 -0.060 RESID 884 (T): CA 63.465 63.465 62.969 0.496 RESID 884 (T): CB 68.899 68.899 68.940 -0.041 RESID 884 (T): H 7.996 7.996 7.804 0.192 RESID 885 (A): N 125.456 125.456 124.038 1.418 RESID 885 (A): HA 4.236 4.236 4.500 -0.264 RESID 885 (A): CA 52.030 52.030 51.098 0.932 RESID 885 (A): CB 19.225 19.225 20.224 -0.999 RESID 885 (A): H 7.905 7.905 7.482 0.423 RESID 886 (L): N 120.638 120.638 122.653 -2.015 RESID 886 (L): HA 4.002 4.002 4.145 -0.143 RESID 886 (L): CA 55.462 55.462 54.768 0.694 RESID 886 (L): CB 42.265 42.265 42.499 -0.234 RESID 886 (L): H 8.079 8.079 8.396 -0.317 RESID 887 (Y): N 121.526 121.526 120.237 1.289 RESID 887 (Y): HA 4.356 4.356 4.189 0.167 RESID 887 (Y): CA 58.750 58.750 58.816 -0.066 RESID 887 (Y): CB 38.569 38.569 37.540 1.029 RESID 887 (Y): H 8.267 8.267 8.192 0.075 RESID 888 (G): N 112.379 112.379 108.019 4.360 RESID 888 (G): CA 45.090 45.090 44.766 0.324 RESID 888 (G): H 8.087 8.087 7.509 0.578 RESID 889 (E): N 120.255 120.255 120.961 -0.706 RESID 889 (E): HA 4.256 4.256 4.719 -0.463 RESID 889 (E): CA 56.445 56.445 55.819 0.626 RESID 889 (E): CB 30.393 30.393 31.769 -1.376 RESID 889 (E): H 7.994 7.994 8.504 -0.510 RESID 890 (S): N 116.375 116.375 117.722 -1.347 RESID 890 (S): HA 4.415 4.415 4.913 -0.498 RESID 890 (S): CA 58.204 58.204 57.543 0.661 RESID 890 (S): CB 63.913 63.913 66.059 -2.146 RESID 890 (S): H 8.329 8.329 8.670 -0.341 RESID 891 (D): N 123.017 123.017 120.787 2.230 RESID 891 (D): HA 4.610 4.610 5.191 -0.581 RESID 891 (D): CA 54.371 54.371 53.511 0.860 RESID 891 (D): CB 41.013 41.013 42.468 -1.455 RESID 891 (D): H 8.394 8.394 8.884 -0.490 N HA C CA CB H RESID 743 (I): 1.182 0.202 ----- -1.593 0.702 -0.357 RESID 744 (S): 2.438 -0.134 ----- 0.596 0.347 0.263 RESID 745 (Q): -2.268 -0.158 ----- -0.427 -0.168 0.065 RESID 746 (E): -0.624 -0.148 ----- 1.079 -0.729 1.017 RESID 747 (Q): 0.394 -0.668 ----- -0.463 0.786 -0.639 RESID 748 (M): 3.899 -0.287 ----- -1.090 -1.537 0.186 RESID 749 (N): -0.730 -0.102 ----- 0.027 -1.354 0.615 RESID 750 (E): 3.679 -0.013 ----- 0.953 -0.553 -0.651 RESID 751 (F): -1.807 0.545 ----- -0.261 -2.455 0.522 RESID 752 (R): -0.709 0.202 ----- 1.241 1.291 0.566 RESID 753 (A): -1.919 -0.183 ----- 0.907 0.034 0.187 RESID 754 (S): 0.082 0.363 ----- 2.720 0.833 0.670 RESID 755 (F): 3.658 -0.615 ----- 2.271 0.975 0.761 RESID 756 (N): 0.931 0.243 ----- 3.237 -0.892 1.180 RESID 757 (H): -0.513 -0.181 ----- 0.660 -0.215 0.938 RESID 758 (F): -3.459 -0.594 ----- 2.291 -2.019 -0.022 RESID 759 (D): -0.889 0.035 ----- -3.048 -2.818 -0.623 RESID 760 (R): -1.244 -0.328 ----- -0.274 -0.433 -0.520 RESID 761 (D): 0.750 -0.247 ----- -1.302 -1.753 -0.281 RESID 762 (H): -2.064 -0.184 ----- -0.234 -2.327 -0.322 RESID 763 (S): 1.749 -0.037 ----- 0.542 0.918 0.529 RESID 764 (G): 6.283 ----- ----- -0.107 ----- 1.986 RESID 765 (T): -2.366 -0.227 ----- -1.287 1.263 -0.098 RESID 766 (L): 3.385 -0.095 ----- -1.109 -2.263 0.799 RESID 767 (G): 2.852 ----- ----- 0.295 ----- -0.058 RESID 768 (P): ----- -0.240 ----- 1.044 -0.254 ----- RESID 769 (E): -2.851 -0.166 ----- 0.687 -0.855 -0.323 RESID 770 (E): 3.001 0.017 ----- 0.097 1.424 -0.489 RESID 771 (F): -4.852 0.123 ----- -2.142 -0.333 0.160 RESID 772 (K): 1.111 -0.427 ----- 2.308 1.075 0.534 RESID 773 (A): -2.378 -0.126 ----- 1.211 -1.330 -0.470 RESID 774 (C): 1.410 -0.934 ----- -1.187 -1.076 -0.291 RESID 775 (L): 0.345 0.263 ----- 1.303 -0.324 0.556 RESID 776 (I): 2.711 1.618 ----- 1.077 0.762 1.673 RESID 777 (S): 6.013 0.159 ----- 2.233 -0.188 0.605 RESID 778 (L): 3.906 0.190 ----- 1.339 0.393 0.643 RESID 779 (G): -0.936 ----- ----- 0.283 ----- 0.710 RESID 780 (Y): 2.729 -0.468 ----- 4.467 -0.303 0.670 RESID 781 (D): 5.290 0.063 ----- -1.381 -0.581 -0.181 RESID 782 (I): 9.806 -0.123 ----- 0.026 -4.087 0.457 RESID 783 (G): 6.214 ----- ----- 0.247 ----- -0.088 RESID 784 (N): 1.281 0.232 ----- -0.993 -1.109 -0.065 RESID 785 (D): -2.592 0.096 ----- -0.936 -1.117 0.315 RESID 786 (P): ----- 0.049 ----- 0.880 -0.148 ----- RESID 787 (Q): 0.530 -0.065 ----- 0.906 -0.551 0.038 RESID 788 (G): 4.234 ----- ----- 0.442 ----- 0.213 RESID 789 (E): -0.464 -0.098 ----- 0.365 -0.272 -0.046 RESID 790 (A): 0.114 0.055 ----- -0.183 -0.547 0.389 RESID 791 (E): 3.426 0.600 ----- -0.609 -0.435 0.356 RESID 792 (F): -0.989 -0.211 ----- 0.854 -0.036 -0.080 RESID 793 (A): -2.130 0.543 ----- 0.345 -0.214 0.213 RESID 794 (R): 1.764 -0.078 ----- 0.325 -0.115 0.509 RESID 795 (I): 0.610 -0.333 ----- 0.663 0.052 0.281 RESID 796 (M): 1.993 0.159 ----- -1.252 -1.607 0.395 RESID 797 (S): 1.486 -0.232 ----- 1.143 -0.633 0.185 RESID 798 (I): 2.855 -0.321 ----- 0.373 0.383 -0.183 RESID 799 (V): -2.245 0.265 ----- 1.494 1.924 -0.254 RESID 800 (D): -1.017 0.106 ----- 1.454 -0.111 0.650 RESID 801 (P): ----- -0.125 ----- 0.831 -0.217 ----- RESID 802 (N): -0.943 0.067 ----- 0.169 -1.753 1.154 RESID 803 (R): 1.124 -0.386 ----- -0.070 -0.642 -0.020 RESID 804 (L): 8.066 -0.530 ----- 1.774 1.196 2.342 RESID 805 (G): 2.860 ----- ----- -0.889 ----- 2.276 RESID 806 (V): -5.478 -0.100 ----- -1.236 1.701 -0.483 RESID 807 (V): 0.179 -0.335 ----- 2.183 0.395 0.325 RESID 808 (T): -0.705 0.118 ----- 2.158 0.041 0.617 RESID 809 (F): 3.930 -0.975 ----- 0.813 0.562 1.475 RESID 810 (Q): 0.061 -0.623 ----- 0.883 -0.365 0.600 RESID 811 (A): -1.468 -0.038 ----- 1.032 0.567 -0.152 RESID 812 (F): 1.091 -0.312 ----- -0.567 1.147 0.039 RESID 813 (I): 0.260 -0.949 ----- 0.674 -0.213 0.481 RESID 814 (D): 2.910 -0.206 ----- 0.246 -0.437 0.336 RESID 815 (F): 0.006 -0.419 ----- 0.251 -0.032 -0.100 RESID 816 (M): -3.791 -0.336 ----- -1.858 -1.390 0.157 RESID 817 (S): -0.202 -0.116 ----- -0.344 0.214 -0.182 RESID 818 (R): 1.801 -0.107 ----- 1.514 1.173 -0.920 RESID 819 (E): 1.384 0.074 ----- -1.839 1.561 0.435 RESID 820 (T): 1.643 0.268 ----- -0.926 1.046 0.222 RESID 821 (A): 1.491 0.013 ----- -0.422 -0.786 0.466 RESID 822 (D): 4.733 -0.135 ----- 0.479 -2.176 0.391 RESID 823 (T): -3.723 -0.303 ----- 0.525 -2.003 0.141 RESID 824 (D): -0.068 0.197 ----- -2.213 0.018 -0.394 RESID 825 (T): 3.467 -0.147 ----- -0.950 0.430 -0.373 RESID 826 (A): 0.582 0.050 ----- 0.034 0.321 0.853 RESID 827 (D): -0.178 0.055 ----- -0.936 -0.546 0.429 RESID 828 (Q): 2.183 0.002 ----- -0.410 -0.288 0.334 RESID 829 (V): -0.422 -0.270 ----- 0.915 0.177 0.642 RESID 830 (M): 0.819 0.085 ----- 0.054 0.346 0.351 RESID 831 (A): 0.406 0.693 ----- 0.552 0.235 0.532 RESID 832 (S): -1.314 0.134 ----- -0.344 -0.211 0.392 RESID 833 (F): 2.890 -0.401 ----- 1.351 0.913 0.144 RESID 834 (K): -1.609 -0.156 ----- 1.281 0.117 -0.176 RESID 835 (I): -1.553 0.014 ----- -0.872 -0.077 0.073 RESID 836 (L): 2.362 0.145 ----- -0.201 0.485 -0.256 RESID 837 (A): 0.738 0.002 ----- -0.660 0.486 0.636 RESID 838 (G): 0.570 ----- ----- 0.013 ----- -0.809 RESID 839 (D): -2.119 -0.228 ----- 0.578 -1.157 0.663 RESID 840 (K): -3.151 -0.144 ----- 0.084 0.366 0.094 RESID 841 (N): 0.503 0.067 ----- -0.697 0.054 -0.220 RESID 842 (Y): -1.137 0.314 ----- -1.293 0.359 -0.559 RESID 843 (I): -6.707 0.277 ----- 0.517 0.358 -0.662 RESID 844 (T): -1.793 0.160 ----- -0.423 0.371 -0.063 RESID 845 (M): -0.548 -0.210 ----- -0.035 0.863 -0.317 RESID 846 (D): -1.122 -0.151 ----- 0.524 0.005 -0.336 RESID 847 (E): 2.135 -0.314 ----- 0.999 -0.490 0.304 RESID 848 (L): -0.792 -0.264 ----- 0.989 0.304 0.299 RESID 849 (R): -0.706 -0.516 ----- 1.727 0.863 0.225 RESID 850 (R): -0.497 -0.226 ----- 0.838 -0.610 -0.174 RESID 851 (E): -3.880 -0.004 ----- -0.633 0.259 -0.164 RESID 852 (L): -2.383 -0.181 ----- 0.713 0.361 0.117 RESID 853 (P): ----- -0.130 ----- 1.200 1.286 ----- RESID 854 (P): ----- -0.252 ----- 4.544 -1.059 ----- RESID 855 (D): -4.198 0.017 ----- 0.117 -0.982 0.479 RESID 856 (Q): 2.489 -0.129 ----- -1.069 0.902 -0.960 RESID 857 (A): 0.725 -0.202 ----- 0.442 -0.235 0.779 RESID 858 (E): -4.815 0.006 ----- -0.112 -0.349 0.249 RESID 859 (Y): -1.472 -0.091 ----- -0.128 0.498 -0.582 RESID 860 (C): -1.424 0.724 ----- 0.275 0.300 0.239 RESID 861 (I): 0.162 -0.312 ----- 0.259 1.068 0.418 RESID 862 (A): -5.879 0.207 ----- -1.538 0.449 -0.995 RESID 863 (R): 2.558 -0.291 ----- -0.137 0.598 -0.265 RESID 864 (M): -0.891 0.099 ----- -0.809 3.165 -0.160 RESID 865 (A): -0.675 -0.870 ----- -0.199 0.081 0.401 RESID 866 (P): ----- -0.017 ----- -0.117 1.667 ----- RESID 867 (Y): -4.729 0.293 ----- -0.460 0.652 -0.010 RESID 868 (T): ----- -0.064 ----- -0.323 -2.117 ----- RESID 869 (G): ----- ----- ----- -0.389 ----- ----- RESID 870 (P): ----- -0.148 ----- 0.708 -0.368 ----- RESID 871 (D): 0.173 -0.012 ----- -1.924 -1.920 0.952 RESID 872 (S): -2.552 -0.598 ----- 0.795 -1.441 -0.078 RESID 873 (V): 0.479 0.094 ----- 0.521 -0.760 -1.424 RESID 874 (P): ----- -0.119 ----- 0.670 -0.248 ----- RESID 875 (G): 1.344 ----- ----- 0.501 ----- 0.280 RESID 876 (A): -2.264 -1.477 ----- 2.576 -1.281 0.154 RESID 877 (L): 4.373 -0.478 ----- 0.482 -2.312 0.231 RESID 878 (D): -1.714 0.415 ----- -0.382 -0.661 0.928 RESID 879 (Y): 3.076 0.774 ----- -0.271 -0.045 -0.435 RESID 880 (M): 5.269 -0.037 ----- -1.032 -2.857 0.339 RESID 881 (S): -1.244 -0.160 ----- 1.938 0.687 -0.046 RESID 882 (F): 2.280 0.353 ----- 1.845 1.285 0.084 RESID 883 (S): 2.772 -0.038 ----- -1.231 0.908 -0.831 RESID 884 (T): -5.396 -0.060 ----- 0.496 -0.041 0.192 RESID 885 (A): 1.418 -0.264 ----- 0.932 -0.999 0.423 RESID 886 (L): -2.015 -0.143 ----- 0.694 -0.234 -0.317 RESID 887 (Y): 1.289 0.167 ----- -0.066 1.029 0.075 RESID 888 (G): 4.360 ----- ----- 0.324 ----- 0.578 RESID 889 (E): -0.706 -0.463 ----- 0.626 -1.376 -0.510 RESID 890 (S): -1.347 -0.498 ----- 0.661 -2.146 -0.341 RESID 891 (D): 2.230 -0.581 ----- 0.860 -1.455 -0.490 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 139 Average Difference: -0.350 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 160 Average Difference: 0.058 +/- 0.365 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: 1.212 ppm Count: 150 Average Difference: -0.258 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 140 Average Difference: 0.189 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 139 Average Difference: -0.175 +/- 0.588 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.190 0.335 RESID 742 (S): CA 58.148 58.148 60.946 -2.797 RESID 742 (S): CB 63.791 63.791 63.157 0.634 RESID 743 (I): N 122.172 122.172 120.657 1.515 RESID 743 (I): HA 4.362 4.362 4.402 -0.040 RESID 743 (I): CA 60.421 60.421 59.824 0.597 RESID 743 (I): CB 39.166 39.166 40.779 -1.613 RESID 743 (I): H 8.132 8.132 7.775 0.357 RESID 744 (S): N 123.144 123.144 122.108 1.036 RESID 744 (S): HA 4.449 4.449 4.789 -0.340 RESID 744 (S): CA 57.463 57.463 56.579 0.884 RESID 744 (S): CB 65.219 65.219 65.468 -0.249 RESID 744 (S): H 8.848 8.848 8.633 0.215 RESID 745 (Q): N 121.619 121.619 121.519 0.100 RESID 745 (Q): HA 3.952 3.952 4.118 -0.166 RESID 745 (Q): CA 58.768 58.768 59.269 -0.500 RESID 745 (Q): CB 28.512 28.512 28.595 -0.083 RESID 745 (Q): H 9.042 9.042 9.133 -0.091 RESID 746 (E): N 118.648 118.648 119.426 -0.778 RESID 746 (E): HA 4.004 4.004 4.115 -0.111 RESID 746 (E): CA 60.223 60.223 59.059 1.164 RESID 746 (E): CB 28.854 28.854 29.212 -0.358 RESID 746 (E): H 8.721 8.721 8.517 0.204 RESID 747 (Q): N 120.463 120.463 120.149 0.314 RESID 747 (Q): HA 3.766 3.766 4.125 -0.359 RESID 747 (Q): CA 58.306 58.306 58.768 -0.462 RESID 747 (Q): CB 28.948 28.948 28.619 0.329 RESID 747 (Q): H 7.838 7.838 8.369 -0.531 RESID 748 (M): N 119.252 119.252 116.186 3.066 RESID 748 (M): HA 4.200 4.200 4.494 -0.294 RESID 748 (M): CA 58.096 58.096 58.692 -0.596 RESID 748 (M): CB 30.900 30.900 32.346 -1.446 RESID 748 (M): H 8.473 8.473 8.158 0.315 RESID 749 (N): N 117.740 117.740 119.239 -1.499 RESID 749 (N): HA 4.474 4.474 4.431 0.043 RESID 749 (N): CA 55.795 55.795 56.356 -0.561 RESID 749 (N): CB 37.413 37.413 38.738 -1.325 RESID 749 (N): H 8.334 8.334 7.887 0.447 RESID 750 (E): N 122.848 122.848 119.576 3.272 RESID 750 (E): HA 4.204 4.204 4.127 0.077 RESID 750 (E): CA 59.341 59.341 58.490 0.850 RESID 750 (E): CB 29.184 29.184 29.491 -0.307 RESID 750 (E): H 7.838 7.838 8.326 -0.488 RESID 751 (F): N 120.177 120.177 123.179 -3.002 RESID 751 (F): HA 5.021 5.021 4.312 0.709 RESID 751 (F): CA 58.353 58.353 59.602 -1.249 RESID 751 (F): CB 37.797 37.797 39.349 -1.552 RESID 751 (F): H 8.785 8.785 8.654 0.131 RESID 752 (R): N 120.528 120.528 119.972 0.556 RESID 752 (R): HA 4.160 4.160 3.855 0.305 RESID 752 (R): CA 59.704 59.704 58.328 1.376 RESID 752 (R): CB 29.968 29.968 28.663 1.304 RESID 752 (R): H 9.016 9.016 8.149 0.867 RESID 753 (A): N 121.112 121.112 122.429 -1.317 RESID 753 (A): HA 4.245 4.245 4.492 -0.247 RESID 753 (A): CA 55.331 55.331 54.511 0.820 RESID 753 (A): CB 17.823 17.823 17.863 -0.040 RESID 753 (A): H 8.100 8.100 7.920 0.180 RESID 754 (S): N 115.589 115.589 115.360 0.229 RESID 754 (S): HA 4.452 4.452 4.246 0.206 RESID 754 (S): CA 62.675 62.675 60.144 2.531 RESID 754 (S): CB 63.359 63.359 62.762 0.597 RESID 754 (S): H 8.391 8.391 7.908 0.483 RESID 755 (F): N 121.886 121.886 119.173 2.713 RESID 755 (F): HA 3.642 3.642 4.162 -0.520 RESID 755 (F): CA 61.964 61.964 59.252 2.712 RESID 755 (F): CB 39.822 39.822 38.688 1.134 RESID 755 (F): H 8.675 8.675 7.787 0.888 RESID 756 (N): N 113.618 113.618 113.798 -0.180 RESID 756 (N): HA 4.427 4.427 4.358 0.069 RESID 756 (N): CA 55.611 55.611 53.020 2.591 RESID 756 (N): CB 37.838 37.838 38.889 -1.051 RESID 756 (N): H 8.593 8.593 7.679 0.914 RESID 757 (H): N 119.679 119.679 120.579 -0.900 RESID 757 (H): HA 4.079 4.079 4.279 -0.200 RESID 757 (H): CA 59.344 59.344 59.751 -0.407 RESID 757 (H): CB 29.889 29.889 30.260 -0.371 RESID 757 (H): H 8.139 8.139 7.583 0.556 RESID 758 (F): N 113.051 113.051 116.429 -3.378 RESID 758 (F): HA 4.061 4.061 4.594 -0.533 RESID 758 (F): CA 60.697 60.697 58.516 2.181 RESID 758 (F): CB 38.735 38.735 40.572 -1.837 RESID 758 (F): H 7.585 7.585 7.597 -0.012 RESID 759 (D): N 120.916 120.916 121.260 -0.344 RESID 759 (D): HA 4.509 4.509 4.525 -0.016 RESID 759 (D): CA 52.171 52.171 54.956 -2.785 RESID 759 (D): CB 38.009 38.009 40.493 -2.484 RESID 759 (D): H 7.423 7.423 7.964 -0.541 RESID 760 (R): N 124.819 124.819 126.907 -2.088 RESID 760 (R): HA 3.768 3.768 4.062 -0.294 RESID 760 (R): CA 58.275 58.275 58.775 -0.500 RESID 760 (R): CB 30.249 30.249 30.566 -0.317 RESID 760 (R): H 7.781 7.781 8.462 -0.681 RESID 761 (D): N 113.673 113.673 114.828 -1.155 RESID 761 (D): HA 4.483 4.483 4.596 -0.113 RESID 761 (D): CA 51.977 51.977 53.060 -1.083 RESID 761 (D): CB 39.522 39.522 40.077 -0.555 RESID 761 (D): H 7.821 7.821 8.021 -0.200 RESID 762 (H): N 114.966 114.966 113.898 1.068 RESID 762 (H): HA 4.161 4.161 4.245 -0.084 RESID 762 (H): CA 56.618 56.618 56.525 0.093 RESID 762 (H): CB 26.380 26.380 27.173 -0.793 RESID 762 (H): H 7.744 7.744 7.756 -0.012 RESID 763 (S): N 115.077 115.077 114.983 0.094 RESID 763 (S): HA 4.336 4.336 4.254 0.082 RESID 763 (S): CA 59.860 59.860 59.800 0.060 RESID 763 (S): CB 65.192 65.192 63.968 1.224 RESID 763 (S): H 8.726 8.726 8.502 0.224 RESID 764 (G): N 116.915 116.915 110.673 6.242 RESID 764 (G): CA 45.449 45.449 45.522 -0.073 RESID 764 (G): H 11.017 11.017 9.059 1.958 RESID 765 (T): N 107.334 107.334 110.294 -2.960 RESID 765 (T): HA 4.829 4.829 5.126 -0.297 RESID 765 (T): CA 58.759 58.759 60.694 -1.935 RESID 765 (T): CB 73.383 73.383 72.317 1.066 RESID 765 (T): H 7.693 7.693 7.904 -0.211 RESID 766 (L): N 124.664 124.664 124.873 -0.209 RESID 766 (L): HA 4.900 4.900 4.630 0.270 RESID 766 (L): CA 52.339 52.339 54.118 -1.780 RESID 766 (L): CB 42.339 42.339 43.321 -0.982 RESID 766 (L): H 9.209 9.209 8.587 0.622 RESID 767 (G): N 112.024 112.024 111.647 0.377 RESID 767 (G): CA 44.123 44.123 43.788 0.335 RESID 767 (G): H 8.910 8.910 9.079 -0.169 RESID 768 (P): HA 4.318 4.318 4.606 -0.288 RESID 768 (P): CA 67.127 67.127 66.058 1.069 RESID 768 (P): CB 32.029 32.029 32.077 -0.048 RESID 769 (E): N 115.246 115.246 118.316 -3.070 RESID 769 (E): HA 3.971 3.971 4.018 -0.047 RESID 769 (E): CA 59.621 59.621 59.752 -0.131 RESID 769 (E): CB 28.628 28.628 29.034 -0.406 RESID 769 (E): H 8.622 8.622 9.025 -0.403 RESID 770 (E): N 121.127 121.127 119.976 1.151 RESID 770 (E): HA 4.272 4.272 4.174 0.098 RESID 770 (E): CA 58.497 58.497 58.969 -0.472 RESID 770 (E): CB 31.372 31.372 29.922 1.450 RESID 770 (E): H 7.493 7.493 7.955 -0.462 RESID 771 (F): N 117.688 117.688 122.023 -4.335 RESID 771 (F): HA 4.355 4.355 4.308 0.047 RESID 771 (F): CA 58.625 58.625 60.658 -2.034 RESID 771 (F): CB 38.810 38.810 39.459 -0.649 RESID 771 (F): H 9.110 9.110 8.995 0.115 RESID 772 (K): N 119.789 119.789 118.504 1.285 RESID 772 (K): HA 3.313 3.313 3.678 -0.365 RESID 772 (K): CA 60.672 60.672 58.263 2.409 RESID 772 (K): CB 31.979 31.979 30.951 1.028 RESID 772 (K): H 8.594 8.594 8.007 0.587 RESID 773 (A): N 118.461 118.461 120.640 -2.179 RESID 773 (A): HA 3.881 3.881 4.059 -0.178 RESID 773 (A): CA 55.013 55.013 53.771 1.242 RESID 773 (A): CB 17.629 17.629 18.941 -1.312 RESID 773 (A): H 7.231 7.231 7.521 -0.290 RESID 774 (C): N 120.913 120.913 119.402 1.511 RESID 774 (C): HA 2.435 2.435 2.762 -0.327 RESID 774 (C): CA 61.174 61.174 61.316 -0.143 RESID 774 (C): CB 26.215 26.215 26.314 -0.099 RESID 774 (C): H 7.498 7.498 7.686 -0.188 RESID 775 (L): N 119.201 119.201 119.220 -0.019 RESID 775 (L): HA 3.766 3.766 3.576 0.190 RESID 775 (L): CA 57.932 57.932 56.677 1.255 RESID 775 (L): CB 40.950 40.950 41.363 -0.413 RESID 775 (L): H 8.372 8.372 7.603 0.769 RESID 776 (I): N 121.051 121.051 118.265 2.786 RESID 776 (I): HA 4.090 4.090 2.426 1.664 RESID 776 (I): CA 65.244 65.244 64.275 0.969 RESID 776 (I): CB 37.991 37.991 37.174 0.817 RESID 776 (I): H 8.358 8.358 6.687 1.671 RESID 777 (S): N 119.109 119.109 112.950 6.159 RESID 777 (S): HA 4.291 4.291 4.228 0.063 RESID 777 (S): CA 61.725 61.725 59.813 1.912 RESID 777 (S): CB 62.995 62.995 63.057 -0.062 RESID 777 (S): H 7.822 7.822 7.390 0.432 RESID 778 (L): N 121.208 121.208 118.357 2.851 RESID 778 (L): HA 4.506 4.506 4.345 0.161 RESID 778 (L): CA 54.999 54.999 53.846 1.153 RESID 778 (L): CB 42.670 42.670 42.042 0.628 RESID 778 (L): H 7.671 7.671 7.044 0.627 RESID 779 (G): N 106.232 106.232 107.148 -0.916 RESID 779 (G): CA 45.287 45.287 45.141 0.146 RESID 779 (G): H 7.897 7.897 7.347 0.550 RESID 780 (Y): N 120.772 120.772 119.106 1.666 RESID 780 (Y): HA 4.142 4.142 4.628 -0.486 RESID 780 (Y): CA 59.231 59.231 55.054 4.176 RESID 780 (Y): CB 38.341 38.341 38.677 -0.336 RESID 780 (Y): H 8.072 8.072 7.488 0.584 RESID 781 (D): N 124.304 124.304 117.893 6.411 RESID 781 (D): HA 4.665 4.665 4.671 -0.006 RESID 781 (D): CA 53.148 53.148 53.892 -0.744 RESID 781 (D): CB 39.804 39.804 40.843 -1.039 RESID 781 (D): H 8.862 8.862 9.037 -0.175 RESID 782 (I): N 122.271 122.271 113.264 9.007 RESID 782 (I): HA 4.341 4.341 4.422 -0.081 RESID 782 (I): CA 58.992 58.992 59.220 -0.228 RESID 782 (I): CB 37.907 37.907 40.376 -2.469 RESID 782 (I): H 7.344 7.344 6.926 0.418 RESID 783 (G): N 112.322 112.322 105.229 7.093 RESID 783 (G): CA 44.523 44.523 44.578 -0.056 RESID 783 (G): H 8.122 8.122 8.140 -0.018 RESID 784 (N): N 118.727 118.727 116.805 1.922 RESID 784 (N): HA 4.882 4.882 4.802 0.080 RESID 784 (N): CA 52.098 52.098 53.041 -0.943 RESID 784 (N): CB 37.424 37.424 38.051 -0.627 RESID 784 (N): H 8.452 8.452 8.571 -0.119 RESID 785 (D): N 119.826 119.826 121.193 -1.367 RESID 785 (D): HA 4.778 4.778 4.844 -0.066 RESID 785 (D): CA 52.164 52.164 52.351 -0.187 RESID 785 (D): CB 39.657 39.657 41.803 -2.147 RESID 785 (D): H 8.145 8.145 7.561 0.584 RESID 786 (P): HA 4.271 4.271 4.219 0.052 RESID 786 (P): CA 66.265 66.265 65.282 0.983 RESID 786 (P): CB 32.011 32.011 32.096 -0.085 RESID 787 (Q): N 118.097 118.097 117.045 1.052 RESID 787 (Q): HA 4.141 4.141 4.259 -0.118 RESID 787 (Q): CA 59.115 59.115 57.911 1.204 RESID 787 (Q): CB 27.732 27.732 28.112 -0.380 RESID 787 (Q): H 8.409 8.409 8.466 -0.057 RESID 788 (G): N 113.421 113.421 108.833 4.588 RESID 788 (G): CA 47.317 47.317 46.551 0.766 RESID 788 (G): H 8.644 8.644 8.464 0.180 RESID 789 (E): N 121.223 121.223 121.770 -0.547 RESID 789 (E): HA 4.148 4.148 4.263 -0.115 RESID 789 (E): CA 59.344 59.344 59.476 -0.132 RESID 789 (E): CB 29.435 29.435 29.367 0.068 RESID 789 (E): H 8.514 8.514 8.387 0.127 RESID 790 (A): N 122.879 122.879 122.117 0.762 RESID 790 (A): HA 4.247 4.247 4.199 0.048 RESID 790 (A): CA 54.907 54.907 55.140 -0.233 RESID 790 (A): CB 17.780 17.780 18.406 -0.626 RESID 790 (A): H 8.024 8.024 7.576 0.448 RESID 791 (E): N 122.622 122.622 118.836 3.786 RESID 791 (E): HA 4.687 4.687 4.121 0.566 RESID 791 (E): CA 58.134 58.134 58.433 -0.299 RESID 791 (E): CB 29.061 29.061 29.483 -0.422 RESID 791 (E): H 8.280 8.280 7.597 0.683 RESID 792 (F): N 119.949 119.949 121.512 -1.563 RESID 792 (F): HA 4.038 4.038 4.209 -0.171 RESID 792 (F): CA 61.812 61.812 61.122 0.690 RESID 792 (F): CB 38.598 38.598 38.525 0.073 RESID 792 (F): H 8.722 8.722 8.821 -0.099 RESID 793 (A): N 119.652 119.652 121.152 -1.500 RESID 793 (A): HA 3.854 3.854 3.271 0.583 RESID 793 (A): CA 54.902 54.902 54.417 0.485 RESID 793 (A): CB 17.628 17.628 17.835 -0.207 RESID 793 (A): H 8.163 8.163 7.826 0.337 RESID 794 (R): N 121.092 121.092 119.012 2.080 RESID 794 (R): HA 3.910 3.910 4.027 -0.117 RESID 794 (R): CA 59.471 59.471 58.948 0.523 RESID 794 (R): CB 30.092 30.092 30.253 -0.162 RESID 794 (R): H 8.034 8.034 7.468 0.566 RESID 795 (I): N 121.394 121.394 119.092 2.302 RESID 795 (I): HA 3.388 3.388 3.903 -0.515 RESID 795 (I): CA 65.848 65.848 64.525 1.323 RESID 795 (I): CB 38.209 38.209 38.621 -0.412 RESID 795 (I): H 8.049 8.049 7.719 0.330 RESID 796 (M): N 119.012 119.012 118.486 0.526 RESID 796 (M): HA 4.155 4.155 3.912 0.243 RESID 796 (M): CA 56.470 56.470 57.977 -1.507 RESID 796 (M): CB 29.892 29.892 31.623 -1.731 RESID 796 (M): H 8.589 8.589 8.160 0.429 RESID 797 (S): N 114.132 114.132 112.484 1.648 RESID 797 (S): HA 4.097 4.097 4.298 -0.201 RESID 797 (S): CA 61.231 61.231 60.213 1.018 RESID 797 (S): CB 62.895 62.895 63.875 -0.980 RESID 797 (S): H 7.732 7.732 7.589 0.143 RESID 798 (I): N 120.873 120.873 116.679 4.194 RESID 798 (I): HA 3.818 3.818 4.255 -0.437 RESID 798 (I): CA 63.875 63.875 63.601 0.274 RESID 798 (I): CB 38.863 38.863 38.508 0.355 RESID 798 (I): H 7.352 7.352 7.964 -0.612 RESID 799 (V): N 110.552 110.552 119.468 -8.916 RESID 799 (V): HA 4.243 4.243 3.815 0.428 RESID 799 (V): CA 62.616 62.616 62.054 0.562 RESID 799 (V): CB 32.416 32.416 31.634 0.782 RESID 799 (V): H 7.648 7.648 7.649 -0.001 RESID 800 (D): N 119.435 119.435 117.703 1.732 RESID 800 (D): HA 5.225 5.225 5.086 0.139 RESID 800 (D): CA 51.715 51.715 50.070 1.645 RESID 800 (D): CB 41.086 41.086 41.147 -0.061 RESID 800 (D): H 8.074 8.074 7.561 0.513 RESID 801 (P): HA 4.331 4.331 4.419 -0.088 RESID 801 (P): CA 64.819 64.819 63.753 1.066 RESID 801 (P): CB 31.689 31.689 32.029 -0.340 RESID 802 (N): N 115.164 115.164 116.576 -1.412 RESID 802 (N): HA 4.760 4.760 4.707 0.053 RESID 802 (N): CA 52.998 52.998 52.746 0.252 RESID 802 (N): CB 37.952 37.952 39.705 -1.753 RESID 802 (N): H 8.949 8.949 7.634 1.315 RESID 803 (R): N 117.446 117.446 116.119 1.327 RESID 803 (R): HA 3.830 3.830 4.228 -0.398 RESID 803 (R): CA 56.888 56.888 56.874 0.014 RESID 803 (R): CB 26.354 26.354 27.136 -0.782 RESID 803 (R): H 7.958 7.958 7.871 0.087 RESID 804 (L): N 123.307 123.307 116.769 6.538 RESID 804 (L): HA 4.156 4.156 4.692 -0.536 RESID 804 (L): CA 56.373 56.373 54.390 1.983 RESID 804 (L): CB 42.930 42.930 41.686 1.244 RESID 804 (L): H 10.591 10.591 8.027 2.564 RESID 805 (G): N 110.516 110.516 107.475 3.041 RESID 805 (G): CA 44.944 44.944 45.770 -0.827 RESID 805 (G): H 11.001 11.001 8.548 2.453 RESID 806 (V): N 109.840 109.840 115.409 -5.569 RESID 806 (V): HA 4.571 4.571 4.343 0.228 RESID 806 (V): CA 58.566 58.566 60.159 -1.593 RESID 806 (V): CB 36.853 36.853 34.898 1.955 RESID 806 (V): H 6.831 6.831 7.094 -0.263 RESID 807 (V): N 122.184 122.184 122.216 -0.032 RESID 807 (V): HA 4.167 4.167 4.638 -0.471 RESID 807 (V): CA 61.644 61.644 60.751 0.893 RESID 807 (V): CB 32.383 32.383 31.239 1.144 RESID 807 (V): H 9.007 9.007 8.921 0.086 RESID 808 (T): N 117.391 117.391 117.530 -0.139 RESID 808 (T): HA 4.593 4.593 4.582 0.011 RESID 808 (T): CA 60.615 60.615 58.876 1.739 RESID 808 (T): CB 70.695 70.695 71.497 -0.802 RESID 808 (T): H 7.925 7.925 7.465 0.460 RESID 809 (F): N 122.236 122.236 118.359 3.877 RESID 809 (F): HA 3.640 3.640 4.678 -1.038 RESID 809 (F): CA 61.749 61.749 60.839 0.910 RESID 809 (F): CB 38.177 38.177 37.689 0.488 RESID 809 (F): H 9.349 9.349 7.896 1.453 RESID 810 (Q): N 116.788 116.788 116.637 0.151 RESID 810 (Q): HA 3.598 3.598 4.251 -0.653 RESID 810 (Q): CA 58.582 58.582 57.489 1.093 RESID 810 (Q): CB 28.199 28.199 28.594 -0.395 RESID 810 (Q): H 8.572 8.572 7.731 0.841 RESID 811 (A): N 121.208 121.208 122.407 -1.199 RESID 811 (A): HA 4.119 4.119 4.172 -0.053 RESID 811 (A): CA 54.911 54.911 53.695 1.216 RESID 811 (A): CB 19.265 19.265 19.114 0.151 RESID 811 (A): H 7.667 7.667 7.413 0.254 RESID 812 (F): N 119.805 119.805 118.036 1.769 RESID 812 (F): HA 3.980 3.980 4.288 -0.308 RESID 812 (F): CA 61.740 61.740 62.098 -0.358 RESID 812 (F): CB 39.670 39.670 38.286 1.384 RESID 812 (F): H 8.400 8.400 7.891 0.509 RESID 813 (I): N 118.098 118.098 118.678 -0.580 RESID 813 (I): HA 3.146 3.146 4.014 -0.868 RESID 813 (I): CA 63.299 63.299 62.831 0.468 RESID 813 (I): CB 36.202 36.202 36.447 -0.244 RESID 813 (I): H 8.364 8.364 7.851 0.513 RESID 814 (D): N 123.528 123.528 120.478 3.050 RESID 814 (D): HA 4.196 4.196 4.372 -0.176 RESID 814 (D): CA 57.680 57.680 57.840 -0.160 RESID 814 (D): CB 40.236 40.236 40.783 -0.547 RESID 814 (D): H 8.221 8.221 8.592 -0.371 RESID 815 (F): N 120.584 120.584 120.568 0.016 RESID 815 (F): HA 4.129 4.129 4.464 -0.335 RESID 815 (F): CA 61.084 61.084 60.860 0.224 RESID 815 (F): CB 39.698 39.698 39.584 0.114 RESID 815 (F): H 7.887 7.887 7.953 -0.066 RESID 816 (M): N 116.960 116.960 120.216 -3.256 RESID 816 (M): HA 3.782 3.782 4.072 -0.290 RESID 816 (M): CA 55.662 55.662 57.165 -1.503 RESID 816 (M): CB 30.033 30.033 31.284 -1.251 RESID 816 (M): H 8.372 8.372 8.271 0.101 RESID 817 (S): N 114.277 114.277 115.421 -1.144 RESID 817 (S): HA 4.194 4.194 4.271 -0.077 RESID 817 (S): CA 60.521 60.521 60.951 -0.430 RESID 817 (S): CB 63.185 63.185 62.784 0.401 RESID 817 (S): H 8.074 8.074 8.559 -0.485 RESID 818 (R): N 121.493 121.493 119.754 1.739 RESID 818 (R): HA 4.124 4.124 4.165 -0.041 RESID 818 (R): CA 57.684 57.684 56.677 1.007 RESID 818 (R): CB 30.315 30.315 29.060 1.255 RESID 818 (R): H 7.288 7.288 8.084 -0.796 RESID 819 (E): N 119.737 119.737 119.035 0.702 RESID 819 (E): HA 4.101 4.101 4.099 0.002 RESID 819 (E): CA 57.066 57.066 58.714 -1.648 RESID 819 (E): CB 30.491 30.491 28.803 1.688 RESID 819 (E): H 8.045 8.045 7.562 0.483 RESID 820 (T): N 112.128 112.128 109.609 2.519 RESID 820 (T): HA 4.280 4.280 2.982 1.298 RESID 820 (T): CA 62.055 62.055 63.394 -1.339 RESID 820 (T): CB 69.828 69.828 68.437 1.391 RESID 820 (T): H 7.760 7.760 7.332 0.428 RESID 821 (A): N 126.098 126.098 123.624 2.474 RESID 821 (A): HA 4.284 4.284 4.240 0.044 RESID 821 (A): CA 52.726 52.726 51.472 1.254 RESID 821 (A): CB 19.304 19.304 19.453 -0.149 RESID 821 (A): H 7.957 7.957 7.389 0.568 RESID 822 (D): N 119.904 119.904 118.969 0.935 RESID 822 (D): HA 4.613 4.613 4.922 -0.309 RESID 822 (D): CA 54.335 54.335 53.719 0.616 RESID 822 (D): CB 41.032 41.032 42.510 -1.478 RESID 822 (D): H 8.352 8.352 8.331 0.021 RESID 823 (T): N 114.142 114.142 117.055 -2.913 RESID 823 (T): HA 4.278 4.278 4.638 -0.360 RESID 823 (T): CA 62.117 62.117 61.480 0.637 RESID 823 (T): CB 69.584 69.584 72.266 -2.682 RESID 823 (T): H 8.079 8.079 8.342 -0.263 RESID 824 (D): N 123.261 123.261 123.842 -0.581 RESID 824 (D): HA 4.657 4.657 4.525 0.132 RESID 824 (D): CA 54.786 54.786 56.773 -1.987 RESID 824 (D): CB 41.085 41.085 40.985 0.100 RESID 824 (D): H 8.431 8.431 9.019 -0.588 RESID 825 (T): N 114.932 114.932 111.168 3.764 RESID 825 (T): HA 4.161 4.161 4.334 -0.173 RESID 825 (T): CA 63.109 63.109 63.606 -0.497 RESID 825 (T): CB 69.455 69.455 68.906 0.549 RESID 825 (T): H 8.155 8.155 8.468 -0.313 RESID 826 (A): N 124.961 124.961 124.724 0.237 RESID 826 (A): HA 4.160 4.160 4.082 0.078 RESID 826 (A): CA 54.392 54.392 54.651 -0.259 RESID 826 (A): CB 18.610 18.610 18.520 0.090 RESID 826 (A): H 8.379 8.379 7.548 0.831 RESID 827 (D): N 117.765 117.765 117.879 -0.114 RESID 827 (D): HA 4.425 4.425 4.412 0.013 RESID 827 (D): CA 56.051 56.051 57.370 -1.319 RESID 827 (D): CB 40.559 40.559 40.994 -0.435 RESID 827 (D): H 8.250 8.250 7.980 0.270 RESID 828 (Q): N 120.523 120.523 118.045 2.478 RESID 828 (Q): HA 4.091 4.091 4.086 0.005 RESID 828 (Q): CA 57.814 57.814 58.321 -0.507 RESID 828 (Q): CB 28.549 28.549 28.708 -0.159 RESID 828 (Q): H 8.076 8.076 7.787 0.289 RESID 829 (V): N 120.970 120.970 120.631 0.339 RESID 829 (V): HA 3.525 3.525 3.773 -0.248 RESID 829 (V): CA 65.194 65.194 64.277 0.917 RESID 829 (V): CB 31.541 31.541 31.950 -0.409 RESID 829 (V): H 8.051 8.051 7.283 0.768 RESID 830 (M): N 119.572 119.572 117.494 2.078 RESID 830 (M): HA 4.006 4.006 3.110 0.896 RESID 830 (M): CA 57.977 57.977 57.332 0.645 RESID 830 (M): CB 31.995 31.995 31.412 0.583 RESID 830 (M): H 8.110 8.110 7.961 0.149 RESID 831 (A): N 121.059 121.059 122.516 -1.457 RESID 831 (A): HA 4.045 4.045 3.967 0.078 RESID 831 (A): CA 54.501 54.501 54.341 0.160 RESID 831 (A): CB 18.067 18.067 17.795 0.272 RESID 831 (A): H 7.836 7.836 7.392 0.444 RESID 832 (S): N 114.256 114.256 116.026 -1.770 RESID 832 (S): HA 4.141 4.141 4.069 0.072 RESID 832 (S): CA 60.845 60.845 61.633 -0.788 RESID 832 (S): CB 62.613 62.613 62.796 -0.183 RESID 832 (S): H 7.714 7.714 7.442 0.272 RESID 833 (F): N 121.847 121.847 119.704 2.143 RESID 833 (F): HA 3.823 3.823 4.199 -0.376 RESID 833 (F): CA 58.627 58.627 57.715 0.912 RESID 833 (F): CB 38.127 38.127 37.606 0.521 RESID 833 (F): H 7.740 7.740 7.716 0.024 RESID 834 (K): N 118.759 118.759 120.274 -1.515 RESID 834 (K): HA 3.589 3.589 3.475 0.114 RESID 834 (K): CA 59.384 59.384 58.268 1.116 RESID 834 (K): CB 32.143 32.143 31.773 0.370 RESID 834 (K): H 7.843 7.843 7.729 0.114 RESID 835 (I): N 118.537 118.537 120.059 -1.522 RESID 835 (I): HA 3.736 3.736 3.726 0.010 RESID 835 (I): CA 63.714 63.714 64.721 -1.006 RESID 835 (I): CB 37.825 37.825 38.021 -0.196 RESID 835 (I): H 7.315 7.315 7.370 -0.055 RESID 836 (L): N 121.201 121.201 119.803 1.398 RESID 836 (L): HA 3.955 3.955 3.922 0.033 RESID 836 (L): CA 57.074 57.074 56.931 0.143 RESID 836 (L): CB 42.415 42.415 42.091 0.324 RESID 836 (L): H 7.625 7.625 7.746 -0.121 RESID 837 (A): N 119.184 119.184 118.157 1.027 RESID 837 (A): HA 3.895 3.895 3.981 -0.086 RESID 837 (A): CA 53.301 53.301 53.710 -0.409 RESID 837 (A): CB 19.338 19.338 19.727 -0.390 RESID 837 (A): H 8.099 8.099 7.733 0.366 RESID 838 (G): N 107.030 107.030 107.378 -0.348 RESID 838 (G): CA 46.918 46.918 46.254 0.664 RESID 838 (G): H 7.676 7.676 8.156 -0.480 RESID 839 (D): N 122.291 122.291 124.978 -2.687 RESID 839 (D): HA 4.477 4.477 4.828 -0.351 RESID 839 (D): CA 54.511 54.511 53.077 1.434 RESID 839 (D): CB 40.181 40.181 41.702 -1.521 RESID 839 (D): H 8.704 8.704 8.394 0.310 RESID 840 (K): N 117.582 117.582 120.310 -2.728 RESID 840 (K): HA 4.301 4.301 4.409 -0.108 RESID 840 (K): CA 55.780 55.780 56.327 -0.547 RESID 840 (K): CB 33.710 33.710 33.011 0.699 RESID 840 (K): H 7.583 7.583 7.313 0.270 RESID 841 (N): N 116.678 116.678 117.495 -0.817 RESID 841 (N): HA 4.611 4.611 4.568 0.043 RESID 841 (N): CA 53.466 53.466 54.339 -0.873 RESID 841 (N): CB 39.155 39.155 38.836 0.319 RESID 841 (N): H 8.693 8.693 8.890 -0.197 RESID 842 (Y): N 112.236 112.236 113.999 -1.763 RESID 842 (Y): HA 4.986 4.986 4.977 0.009 RESID 842 (Y): CA 54.918 54.918 55.915 -0.997 RESID 842 (Y): CB 40.595 40.595 41.151 -0.555 RESID 842 (Y): H 6.637 6.637 7.306 -0.669 RESID 843 (I): N 115.475 115.475 122.125 -6.650 RESID 843 (I): HA 4.792 4.792 4.754 0.038 RESID 843 (I): CA 58.957 58.957 58.253 0.704 RESID 843 (I): CB 43.009 43.009 43.241 -0.232 RESID 843 (I): H 8.630 8.630 9.336 -0.706 RESID 844 (T): N 117.169 117.169 118.484 -1.315 RESID 844 (T): HA 5.370 5.370 5.242 0.128 RESID 844 (T): CA 60.177 60.177 60.310 -0.133 RESID 844 (T): CB 71.088 71.088 70.555 0.533 RESID 844 (T): H 9.330 9.330 9.075 0.255 RESID 845 (M): N 119.860 119.860 120.464 -0.604 RESID 845 (M): HA 3.824 3.824 3.954 -0.130 RESID 845 (M): CA 60.321 60.321 60.617 -0.296 RESID 845 (M): CB 33.030 33.030 32.156 0.874 RESID 845 (M): H 8.556 8.556 8.667 -0.111 RESID 846 (D): N 116.363 116.363 117.601 -1.238 RESID 846 (D): HA 4.280 4.280 4.429 -0.149 RESID 846 (D): CA 57.404 57.404 56.337 1.067 RESID 846 (D): CB 40.584 40.584 40.084 0.500 RESID 846 (D): H 8.377 8.377 8.625 -0.248 RESID 847 (E): N 120.577 120.577 118.979 1.598 RESID 847 (E): HA 3.854 3.854 4.131 -0.277 RESID 847 (E): CA 59.657 59.657 58.757 0.900 RESID 847 (E): CB 29.660 29.660 30.103 -0.443 RESID 847 (E): H 7.855 7.855 7.726 0.129 RESID 848 (L): N 118.714 118.714 119.412 -0.698 RESID 848 (L): HA 3.822 3.822 3.897 -0.075 RESID 848 (L): CA 58.725 58.725 57.631 1.094 RESID 848 (L): CB 42.457 42.457 41.798 0.659 RESID 848 (L): H 7.849 7.849 7.570 0.279 RESID 849 (R): N 113.972 113.972 115.063 -1.091 RESID 849 (R): HA 3.924 3.924 4.393 -0.469 RESID 849 (R): CA 58.595 58.595 57.064 1.531 RESID 849 (R): CB 30.100 30.100 29.394 0.706 RESID 849 (R): H 8.053 8.053 7.615 0.438 RESID 850 (R): N 118.178 118.178 118.191 -0.013 RESID 850 (R): HA 4.193 4.193 4.399 -0.206 RESID 850 (R): CA 58.245 58.245 57.675 0.570 RESID 850 (R): CB 31.120 31.120 30.980 0.140 RESID 850 (R): H 7.743 7.743 7.448 0.295 RESID 851 (E): N 115.518 115.518 119.263 -3.745 RESID 851 (E): HA 4.350 4.350 4.318 0.032 RESID 851 (E): CA 56.886 56.886 57.737 -0.851 RESID 851 (E): CB 31.590 31.590 30.909 0.681 RESID 851 (E): H 7.596 7.596 7.800 -0.204 RESID 852 (L): N 119.148 119.148 121.467 -2.319 RESID 852 (L): HA 4.894 4.894 5.075 -0.181 RESID 852 (L): CA 52.174 52.174 51.503 0.671 RESID 852 (L): CB 42.469 42.469 41.953 0.516 RESID 852 (L): H 7.890 7.890 7.995 -0.105 RESID 853 (P): HA 4.347 4.347 4.468 -0.121 RESID 853 (P): CA 65.119 65.119 63.889 1.230 RESID 853 (P): CB 31.631 31.631 30.262 1.369 RESID 854 (P): HA 4.270 4.270 4.483 -0.213 RESID 854 (P): CA 66.336 66.336 62.021 4.315 RESID 854 (P): CB 32.256 32.256 33.019 -0.763 RESID 855 (D): N 114.865 114.865 118.951 -4.086 RESID 855 (D): HA 4.349 4.349 4.377 -0.028 RESID 855 (D): CA 56.913 56.913 56.772 0.141 RESID 855 (D): CB 39.244 39.244 39.854 -0.610 RESID 855 (D): H 8.801 8.801 8.383 0.418 RESID 856 (Q): N 121.465 121.465 118.560 2.905 RESID 856 (Q): HA 4.199 4.199 4.243 -0.044 RESID 856 (Q): CA 58.317 58.317 58.824 -0.507 RESID 856 (Q): CB 29.247 29.247 27.985 1.262 RESID 856 (Q): H 7.472 7.472 8.229 -0.757 RESID 857 (A): N 122.805 122.805 122.646 0.159 RESID 857 (A): HA 3.799 3.799 3.816 -0.017 RESID 857 (A): CA 56.303 56.303 55.921 0.382 RESID 857 (A): CB 17.944 17.944 18.331 -0.387 RESID 857 (A): H 8.882 8.882 8.031 0.851 RESID 858 (E): N 114.094 114.094 118.515 -4.421 RESID 858 (E): HA 4.024 4.024 3.951 0.073 RESID 858 (E): CA 58.682 58.682 58.634 0.048 RESID 858 (E): CB 28.639 28.639 29.238 -0.600 RESID 858 (E): H 8.155 8.155 8.176 -0.021 RESID 859 (Y): N 120.665 120.665 122.277 -1.612 RESID 859 (Y): HA 4.084 4.084 4.179 -0.095 RESID 859 (Y): CA 61.006 61.006 61.007 -0.001 RESID 859 (Y): CB 38.687 38.687 38.210 0.477 RESID 859 (Y): H 7.708 7.708 8.624 -0.916 RESID 860 (C): N 115.812 115.812 117.103 -1.291 RESID 860 (C): HA 4.158 4.158 3.435 0.723 RESID 860 (C): CA 64.254 64.254 63.977 0.277 RESID 860 (C): CB 27.304 27.304 26.987 0.317 RESID 860 (C): H 8.113 8.113 7.729 0.384 RESID 861 (I): N 120.078 120.078 120.109 -0.031 RESID 861 (I): HA 3.339 3.339 3.614 -0.275 RESID 861 (I): CA 65.643 65.643 65.422 0.221 RESID 861 (I): CB 38.714 38.714 37.695 1.019 RESID 861 (I): H 8.453 8.453 7.984 0.469 RESID 862 (A): N 116.691 116.691 121.504 -4.813 RESID 862 (A): HA 4.209 4.209 3.999 0.210 RESID 862 (A): CA 53.222 53.222 54.644 -1.422 RESID 862 (A): CB 19.002 19.002 18.609 0.393 RESID 862 (A): H 7.307 7.307 8.176 -0.869 RESID 863 (R): N 117.226 117.226 116.048 1.178 RESID 863 (R): HA 4.274 4.274 4.536 -0.262 RESID 863 (R): CA 56.051 56.051 56.410 -0.359 RESID 863 (R): CB 31.389 31.389 30.988 0.402 RESID 863 (R): H 7.358 7.358 7.434 -0.075 RESID 864 (M): N 117.583 117.583 118.597 -1.014 RESID 864 (M): HA 4.561 4.561 4.441 0.120 RESID 864 (M): CA 54.927 54.927 55.940 -1.013 RESID 864 (M): CB 37.418 37.418 34.060 3.358 RESID 864 (M): H 7.153 7.153 7.411 -0.258 RESID 865 (A): N 124.643 124.643 125.553 -0.910 RESID 865 (A): HA 3.866 3.866 4.588 -0.722 RESID 865 (A): CA 49.194 49.194 50.100 -0.906 RESID 865 (A): CB 18.647 18.647 18.374 0.273 RESID 865 (A): H 8.557 8.557 8.215 0.342 RESID 866 (P): HA 4.496 4.496 4.489 0.007 RESID 866 (P): CA 62.724 62.724 62.906 -0.182 RESID 866 (P): CB 31.980 31.980 30.428 1.552 RESID 867 (Y): N 122.461 122.461 126.477 -4.016 RESID 867 (Y): HA 4.728 4.728 4.549 0.179 RESID 867 (Y): CA 57.096 57.096 56.394 0.702 RESID 867 (Y): CB 39.175 39.175 37.693 1.482 RESID 867 (Y): H 8.128 8.128 8.040 0.088 RESID 868 (T): HA 4.351 4.351 4.550 -0.199 RESID 868 (T): CA 60.271 60.271 59.700 0.571 RESID 868 (T): CB 68.737 68.737 71.510 -2.773 RESID 869 (G): CA 44.914 44.914 45.437 -0.522 RESID 870 (P): HA 4.329 4.329 4.454 -0.125 RESID 870 (P): CA 64.697 64.697 63.861 0.836 RESID 870 (P): CB 31.579 31.579 32.287 -0.708 RESID 871 (D): N 116.207 116.207 118.207 -2.000 RESID 871 (D): HA 4.604 4.604 4.741 -0.137 RESID 871 (D): CA 52.749 52.749 53.690 -0.941 RESID 871 (D): CB 38.929 38.929 40.656 -1.727 RESID 871 (D): H 9.267 9.267 8.308 0.959 RESID 872 (S): N 112.349 112.349 113.834 -1.485 RESID 872 (S): HA 3.497 3.497 4.625 -1.128 RESID 872 (S): CA 59.065 59.065 57.024 2.041 RESID 872 (S): CB 63.125 63.125 64.806 -1.681 RESID 872 (S): H 7.487 7.487 7.397 0.090 RESID 873 (V): N 113.567 113.567 114.506 -0.939 RESID 873 (V): HA 4.729 4.729 4.606 0.123 RESID 873 (V): CA 58.044 58.044 58.361 -0.317 RESID 873 (V): CB 32.911 32.911 31.965 0.946 RESID 873 (V): H 6.411 6.411 8.139 -1.728 RESID 874 (P): HA 4.296 4.296 4.497 -0.201 RESID 874 (P): CA 64.335 64.335 62.751 1.584 RESID 874 (P): CB 31.515 31.515 30.141 1.374 RESID 875 (G): N 112.118 112.118 106.595 5.523 RESID 875 (G): CA 45.557 45.557 45.823 -0.266 RESID 875 (G): H 8.800 8.800 8.207 0.593 RESID 876 (A): N 120.262 120.262 123.940 -3.678 RESID 876 (A): HA 4.100 4.100 5.530 -1.430 RESID 876 (A): CA 53.073 53.073 50.325 2.748 RESID 876 (A): CB 20.508 20.508 21.577 -1.069 RESID 876 (A): H 7.762 7.762 7.813 -0.051 RESID 877 (L): N 125.695 125.695 121.779 3.916 RESID 877 (L): HA 4.776 4.776 5.137 -0.361 RESID 877 (L): CA 54.269 54.269 53.669 0.600 RESID 877 (L): CB 44.799 44.799 46.944 -2.145 RESID 877 (L): H 9.595 9.595 9.303 0.292 RESID 878 (D): N 119.823 119.823 122.041 -2.218 RESID 878 (D): HA 4.879 4.879 4.503 0.376 RESID 878 (D): CA 51.997 51.997 52.899 -0.902 RESID 878 (D): CB 40.781 40.781 41.616 -0.835 RESID 878 (D): H 9.031 9.031 7.862 1.169 RESID 879 (Y): N 126.556 126.556 123.069 3.487 RESID 879 (Y): HA 4.591 4.591 4.373 0.218 RESID 879 (Y): CA 59.396 59.396 59.963 -0.567 RESID 879 (Y): CB 37.321 37.321 37.884 -0.563 RESID 879 (Y): H 7.456 7.456 7.943 -0.487 RESID 880 (M): N 119.958 119.958 113.165 6.793 RESID 880 (M): HA 4.605 4.605 4.807 -0.202 RESID 880 (M): CA 56.044 56.044 56.666 -0.622 RESID 880 (M): CB 30.101 30.101 33.869 -3.768 RESID 880 (M): H 7.627 7.627 7.282 0.345 RESID 881 (S): N 114.328 114.328 115.238 -0.910 RESID 881 (S): HA 4.471 4.471 4.612 -0.141 RESID 881 (S): CA 58.917 58.917 57.816 1.101 RESID 881 (S): CB 64.447 64.447 63.842 0.605 RESID 881 (S): H 7.726 7.726 8.437 -0.711 RESID 882 (F): N 122.735 122.735 120.797 1.938 RESID 882 (F): HA 4.722 4.722 4.422 0.300 RESID 882 (F): CA 59.231 59.231 57.431 1.800 RESID 882 (F): CB 40.285 40.285 38.986 1.299 RESID 882 (F): H 7.385 7.385 7.869 -0.484 RESID 883 (S): N 120.156 120.156 115.196 4.960 RESID 883 (S): HA 4.299 4.299 4.484 -0.185 RESID 883 (S): CA 57.280 57.280 56.866 0.414 RESID 883 (S): CB 64.601 64.601 65.742 -1.141 RESID 883 (S): H 7.472 7.472 8.469 -0.997 RESID 884 (T): N 110.683 110.683 115.387 -4.704 RESID 884 (T): HA 3.966 3.966 4.302 -0.336 RESID 884 (T): CA 63.465 63.465 63.531 -0.066 RESID 884 (T): CB 68.899 68.899 69.235 -0.336 RESID 884 (T): H 7.996 7.996 8.182 -0.186 RESID 885 (A): N 125.456 125.456 125.424 0.032 RESID 885 (A): HA 4.236 4.236 4.174 0.062 RESID 885 (A): CA 52.030 52.030 52.126 -0.096 RESID 885 (A): CB 19.225 19.225 19.385 -0.160 RESID 885 (A): H 7.905 7.905 7.517 0.388 RESID 886 (L): N 120.638 120.638 122.994 -2.356 RESID 886 (L): HA 4.002 4.002 4.035 -0.033 RESID 886 (L): CA 55.462 55.462 54.891 0.571 RESID 886 (L): CB 42.265 42.265 42.229 0.036 RESID 886 (L): H 8.079 8.079 8.124 -0.045 RESID 887 (Y): N 121.526 121.526 121.090 0.436 RESID 887 (Y): HA 4.356 4.356 4.223 0.133 RESID 887 (Y): CA 58.750 58.750 58.681 0.069 RESID 887 (Y): CB 38.569 38.569 37.874 0.695 RESID 887 (Y): H 8.267 8.267 8.295 -0.028 RESID 888 (G): N 112.379 112.379 108.524 3.855 RESID 888 (G): CA 45.090 45.090 44.490 0.600 RESID 888 (G): H 8.087 8.087 7.494 0.593 RESID 889 (E): N 120.255 120.255 120.902 -0.647 RESID 889 (E): HA 4.256 4.256 4.599 -0.343 RESID 889 (E): CA 56.445 56.445 56.139 0.306 RESID 889 (E): CB 30.393 30.393 30.101 0.292 RESID 889 (E): H 7.994 7.994 8.635 -0.641 RESID 890 (S): N 116.375 116.375 118.934 -2.559 RESID 890 (S): HA 4.415 4.415 4.750 -0.335 RESID 890 (S): CA 58.204 58.204 58.567 -0.363 RESID 890 (S): CB 63.913 63.913 63.767 0.146 RESID 890 (S): H 8.329 8.329 8.537 -0.208 RESID 891 (D): N 123.017 123.017 121.006 2.011 RESID 891 (D): HA 4.610 4.610 5.178 -0.568 RESID 891 (D): CA 54.371 54.371 53.671 0.700 RESID 891 (D): CB 41.013 41.013 42.576 -1.563 RESID 891 (D): H 8.394 8.394 8.186 0.208 N HA C CA CB H RESID 743 (I): 1.515 -0.040 ----- 0.597 -1.613 0.357 RESID 744 (S): 1.036 -0.340 ----- 0.884 -0.249 0.215 RESID 745 (Q): 0.100 -0.166 ----- -0.500 -0.083 -0.091 RESID 746 (E): -0.778 -0.111 ----- 1.164 -0.358 0.204 RESID 747 (Q): 0.314 -0.359 ----- -0.462 0.329 -0.531 RESID 748 (M): 3.066 -0.294 ----- -0.596 -1.446 0.315 RESID 749 (N): -1.499 0.043 ----- -0.561 -1.325 0.447 RESID 750 (E): 3.272 0.077 ----- 0.850 -0.307 -0.488 RESID 751 (F): -3.002 0.709 ----- -1.249 -1.552 0.131 RESID 752 (R): 0.556 0.305 ----- 1.376 1.304 0.867 RESID 753 (A): -1.317 -0.247 ----- 0.820 -0.040 0.180 RESID 754 (S): 0.229 0.206 ----- 2.531 0.597 0.483 RESID 755 (F): 2.713 -0.520 ----- 2.712 1.134 0.888 RESID 756 (N): -0.180 0.069 ----- 2.591 -1.051 0.914 RESID 757 (H): -0.900 -0.200 ----- -0.407 -0.371 0.556 RESID 758 (F): -3.378 -0.533 ----- 2.181 -1.837 -0.012 RESID 759 (D): -0.344 -0.016 ----- -2.785 -2.484 -0.541 RESID 760 (R): -2.088 -0.294 ----- -0.500 -0.317 -0.681 RESID 761 (D): -1.155 -0.113 ----- -1.083 -0.555 -0.200 RESID 762 (H): 1.068 -0.084 ----- 0.093 -0.793 -0.012 RESID 763 (S): 0.094 0.082 ----- 0.060 1.224 0.224 RESID 764 (G): 6.242 ----- ----- -0.073 ----- 1.958 RESID 765 (T): -2.960 -0.297 ----- -1.935 1.066 -0.211 RESID 766 (L): -0.209 0.270 ----- -1.780 -0.982 0.622 RESID 767 (G): 0.377 ----- ----- 0.335 ----- -0.169 RESID 768 (P): ----- -0.288 ----- 1.069 -0.048 ----- RESID 769 (E): -3.070 -0.047 ----- -0.131 -0.406 -0.403 RESID 770 (E): 1.151 0.098 ----- -0.472 1.450 -0.462 RESID 771 (F): -4.335 0.047 ----- -2.034 -0.649 0.115 RESID 772 (K): 1.285 -0.365 ----- 2.409 1.028 0.587 RESID 773 (A): -2.179 -0.178 ----- 1.242 -1.312 -0.290 RESID 774 (C): 1.511 -0.327 ----- -0.143 -0.099 -0.188 RESID 775 (L): -0.019 0.190 ----- 1.255 -0.413 0.769 RESID 776 (I): 2.786 1.664 ----- 0.969 0.817 1.671 RESID 777 (S): 6.159 0.063 ----- 1.912 -0.062 0.432 RESID 778 (L): 2.851 0.161 ----- 1.153 0.628 0.627 RESID 779 (G): -0.916 ----- ----- 0.146 ----- 0.550 RESID 780 (Y): 1.666 -0.486 ----- 4.176 -0.336 0.584 RESID 781 (D): 6.411 -0.006 ----- -0.744 -1.039 -0.175 RESID 782 (I): 9.007 -0.081 ----- -0.228 -2.469 0.418 RESID 783 (G): 7.093 ----- ----- -0.056 ----- -0.018 RESID 784 (N): 1.922 0.080 ----- -0.943 -0.627 -0.119 RESID 785 (D): -1.367 -0.066 ----- -0.187 -2.147 0.584 RESID 786 (P): ----- 0.052 ----- 0.983 -0.085 ----- RESID 787 (Q): 1.052 -0.118 ----- 1.204 -0.380 -0.057 RESID 788 (G): 4.588 ----- ----- 0.766 ----- 0.180 RESID 789 (E): -0.547 -0.115 ----- -0.132 0.068 0.127 RESID 790 (A): 0.762 0.048 ----- -0.233 -0.626 0.448 RESID 791 (E): 3.786 0.566 ----- -0.299 -0.422 0.683 RESID 792 (F): -1.563 -0.171 ----- 0.690 0.073 -0.099 RESID 793 (A): -1.500 0.583 ----- 0.485 -0.207 0.337 RESID 794 (R): 2.080 -0.117 ----- 0.523 -0.162 0.566 RESID 795 (I): 2.302 -0.515 ----- 1.323 -0.412 0.330 RESID 796 (M): 0.526 0.243 ----- -1.507 -1.731 0.429 RESID 797 (S): 1.648 -0.201 ----- 1.018 -0.980 0.143 RESID 798 (I): 4.194 -0.437 ----- 0.274 0.355 -0.612 RESID 799 (V): -8.916 0.428 ----- 0.562 0.782 -0.001 RESID 800 (D): 1.732 0.139 ----- 1.645 -0.061 0.513 RESID 801 (P): ----- -0.088 ----- 1.066 -0.340 ----- RESID 802 (N): -1.412 0.053 ----- 0.252 -1.753 1.315 RESID 803 (R): 1.327 -0.398 ----- 0.014 -0.782 0.087 RESID 804 (L): 6.538 -0.536 ----- 1.983 1.244 2.564 RESID 805 (G): 3.041 ----- ----- -0.827 ----- 2.453 RESID 806 (V): -5.569 0.228 ----- -1.593 1.955 -0.263 RESID 807 (V): -0.032 -0.471 ----- 0.893 1.144 0.086 RESID 808 (T): -0.139 0.011 ----- 1.739 -0.802 0.460 RESID 809 (F): 3.877 -1.038 ----- 0.910 0.488 1.453 RESID 810 (Q): 0.151 -0.653 ----- 1.093 -0.395 0.841 RESID 811 (A): -1.199 -0.053 ----- 1.216 0.151 0.254 RESID 812 (F): 1.769 -0.308 ----- -0.358 1.384 0.509 RESID 813 (I): -0.580 -0.868 ----- 0.468 -0.244 0.513 RESID 814 (D): 3.050 -0.176 ----- -0.160 -0.547 -0.371 RESID 815 (F): 0.016 -0.335 ----- 0.224 0.114 -0.066 RESID 816 (M): -3.256 -0.290 ----- -1.503 -1.251 0.101 RESID 817 (S): -1.144 -0.077 ----- -0.430 0.401 -0.485 RESID 818 (R): 1.739 -0.041 ----- 1.007 1.255 -0.796 RESID 819 (E): 0.702 0.002 ----- -1.648 1.688 0.483 RESID 820 (T): 2.519 1.298 ----- -1.339 1.391 0.428 RESID 821 (A): 2.474 0.044 ----- 1.254 -0.149 0.568 RESID 822 (D): 0.935 -0.309 ----- 0.616 -1.478 0.021 RESID 823 (T): -2.913 -0.360 ----- 0.637 -2.682 -0.263 RESID 824 (D): -0.581 0.132 ----- -1.987 0.100 -0.588 RESID 825 (T): 3.764 -0.173 ----- -0.497 0.549 -0.313 RESID 826 (A): 0.237 0.078 ----- -0.259 0.090 0.831 RESID 827 (D): -0.114 0.013 ----- -1.319 -0.435 0.270 RESID 828 (Q): 2.478 0.005 ----- -0.507 -0.159 0.289 RESID 829 (V): 0.339 -0.248 ----- 0.917 -0.409 0.768 RESID 830 (M): 2.078 0.896 ----- 0.645 0.583 0.149 RESID 831 (A): -1.457 0.078 ----- 0.160 0.272 0.444 RESID 832 (S): -1.770 0.072 ----- -0.788 -0.183 0.272 RESID 833 (F): 2.143 -0.376 ----- 0.912 0.521 0.024 RESID 834 (K): -1.515 0.114 ----- 1.116 0.370 0.114 RESID 835 (I): -1.522 0.010 ----- -1.006 -0.196 -0.055 RESID 836 (L): 1.398 0.033 ----- 0.143 0.324 -0.121 RESID 837 (A): 1.027 -0.086 ----- -0.409 -0.390 0.366 RESID 838 (G): -0.348 ----- ----- 0.664 ----- -0.480 RESID 839 (D): -2.687 -0.351 ----- 1.434 -1.521 0.310 RESID 840 (K): -2.728 -0.108 ----- -0.547 0.699 0.270 RESID 841 (N): -0.817 0.043 ----- -0.873 0.319 -0.197 RESID 842 (Y): -1.763 0.009 ----- -0.997 -0.555 -0.669 RESID 843 (I): -6.650 0.038 ----- 0.704 -0.232 -0.706 RESID 844 (T): -1.315 0.128 ----- -0.133 0.533 0.255 RESID 845 (M): -0.604 -0.130 ----- -0.296 0.874 -0.111 RESID 846 (D): -1.238 -0.149 ----- 1.067 0.500 -0.248 RESID 847 (E): 1.598 -0.277 ----- 0.900 -0.443 0.129 RESID 848 (L): -0.698 -0.075 ----- 1.094 0.659 0.279 RESID 849 (R): -1.091 -0.469 ----- 1.531 0.706 0.438 RESID 850 (R): -0.013 -0.206 ----- 0.570 0.140 0.295 RESID 851 (E): -3.745 0.032 ----- -0.851 0.681 -0.204 RESID 852 (L): -2.319 -0.181 ----- 0.671 0.516 -0.105 RESID 853 (P): ----- -0.121 ----- 1.230 1.369 ----- RESID 854 (P): ----- -0.213 ----- 4.315 -0.763 ----- RESID 855 (D): -4.086 -0.028 ----- 0.141 -0.610 0.418 RESID 856 (Q): 2.905 -0.044 ----- -0.507 1.262 -0.757 RESID 857 (A): 0.159 -0.017 ----- 0.382 -0.387 0.851 RESID 858 (E): -4.421 0.073 ----- 0.048 -0.600 -0.021 RESID 859 (Y): -1.612 -0.095 ----- -0.001 0.477 -0.916 RESID 860 (C): -1.291 0.723 ----- 0.277 0.317 0.384 RESID 861 (I): -0.031 -0.275 ----- 0.221 1.019 0.469 RESID 862 (A): -4.813 0.210 ----- -1.422 0.393 -0.869 RESID 863 (R): 1.178 -0.262 ----- -0.359 0.402 -0.075 RESID 864 (M): -1.014 0.120 ----- -1.013 3.358 -0.258 RESID 865 (A): -0.910 -0.722 ----- -0.906 0.273 0.342 RESID 866 (P): ----- 0.007 ----- -0.182 1.552 ----- RESID 867 (Y): -4.016 0.179 ----- 0.702 1.482 0.088 RESID 868 (T): ----- -0.199 ----- 0.571 -2.773 ----- RESID 869 (G): ----- ----- ----- -0.522 ----- ----- RESID 870 (P): ----- -0.125 ----- 0.836 -0.708 ----- RESID 871 (D): -2.000 -0.137 ----- -0.941 -1.727 0.959 RESID 872 (S): -1.485 -1.128 ----- 2.041 -1.681 0.090 RESID 873 (V): -0.939 0.123 ----- -0.317 0.946 -1.728 RESID 874 (P): ----- -0.201 ----- 1.584 1.374 ----- RESID 875 (G): 5.523 ----- ----- -0.266 ----- 0.593 RESID 876 (A): -3.678 -1.430 ----- 2.748 -1.069 -0.051 RESID 877 (L): 3.916 -0.361 ----- 0.600 -2.145 0.292 RESID 878 (D): -2.218 0.376 ----- -0.902 -0.835 1.169 RESID 879 (Y): 3.487 0.218 ----- -0.567 -0.563 -0.487 RESID 880 (M): 6.793 -0.202 ----- -0.622 -3.768 0.345 RESID 881 (S): -0.910 -0.141 ----- 1.101 0.605 -0.711 RESID 882 (F): 1.938 0.300 ----- 1.800 1.299 -0.484 RESID 883 (S): 4.960 -0.185 ----- 0.414 -1.141 -0.997 RESID 884 (T): -4.704 -0.336 ----- -0.066 -0.336 -0.186 RESID 885 (A): 0.032 0.062 ----- -0.096 -0.160 0.388 RESID 886 (L): -2.356 -0.033 ----- 0.571 0.036 -0.045 RESID 887 (Y): 0.436 0.133 ----- 0.069 0.695 -0.028 RESID 888 (G): 3.855 ----- ----- 0.600 ----- 0.593 RESID 889 (E): -0.647 -0.343 ----- 0.306 0.292 -0.641 RESID 890 (S): -2.559 -0.335 ----- -0.363 0.146 -0.208 RESID 891 (D): 2.011 -0.568 ----- 0.700 -1.563 0.208 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 139 Average Difference: -0.218 +/- 2.854 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 160 Average Difference: 0.053 +/- 0.368 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: 1.181 ppm Count: 150 Average Difference: -0.253 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 140 Average Difference: 0.124 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 139 Average Difference: -0.168 +/- 0.602 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 3.989 0.536 RESID 742 (S): CA 58.148 58.148 59.417 -1.269 RESID 742 (S): CB 63.791 63.791 62.983 0.808 RESID 743 (I): N 122.172 122.172 120.742 1.430 RESID 743 (I): HA 4.362 4.362 4.158 0.204 RESID 743 (I): CA 60.421 60.421 61.876 -1.455 RESID 743 (I): CB 39.166 39.166 38.825 0.341 RESID 743 (I): H 8.132 8.132 8.006 0.126 RESID 744 (S): N 123.144 123.144 121.193 1.951 RESID 744 (S): HA 4.449 4.449 4.575 -0.126 RESID 744 (S): CA 57.463 57.463 56.946 0.517 RESID 744 (S): CB 65.219 65.219 64.695 0.524 RESID 744 (S): H 8.848 8.848 8.392 0.456 RESID 745 (Q): N 121.619 121.619 123.504 -1.885 RESID 745 (Q): HA 3.952 3.952 4.116 -0.164 RESID 745 (Q): CA 58.768 58.768 59.109 -0.341 RESID 745 (Q): CB 28.512 28.512 28.818 -0.306 RESID 745 (Q): H 9.042 9.042 8.991 0.051 RESID 746 (E): N 118.648 118.648 119.621 -0.973 RESID 746 (E): HA 4.004 4.004 4.132 -0.128 RESID 746 (E): CA 60.223 60.223 58.989 1.234 RESID 746 (E): CB 28.854 28.854 29.497 -0.643 RESID 746 (E): H 8.721 8.721 7.720 1.001 RESID 747 (Q): N 120.463 120.463 120.159 0.304 RESID 747 (Q): HA 3.766 3.766 4.403 -0.637 RESID 747 (Q): CA 58.306 58.306 58.835 -0.529 RESID 747 (Q): CB 28.948 28.948 28.215 0.733 RESID 747 (Q): H 7.838 7.838 8.461 -0.623 RESID 748 (M): N 119.252 119.252 115.621 3.631 RESID 748 (M): HA 4.200 4.200 4.429 -0.229 RESID 748 (M): CA 58.096 58.096 59.281 -1.185 RESID 748 (M): CB 30.900 30.900 32.358 -1.458 RESID 748 (M): H 8.473 8.473 8.242 0.231 RESID 749 (N): N 117.740 117.740 118.872 -1.132 RESID 749 (N): HA 4.474 4.474 4.484 -0.010 RESID 749 (N): CA 55.795 55.795 55.949 -0.154 RESID 749 (N): CB 37.413 37.413 38.533 -1.120 RESID 749 (N): H 8.334 8.334 7.596 0.738 RESID 750 (E): N 122.848 122.848 119.424 3.424 RESID 750 (E): HA 4.204 4.204 4.111 0.093 RESID 750 (E): CA 59.341 59.341 58.490 0.850 RESID 750 (E): CB 29.184 29.184 29.575 -0.391 RESID 750 (E): H 7.838 7.838 8.396 -0.558 RESID 751 (F): N 120.177 120.177 122.860 -2.683 RESID 751 (F): HA 5.021 5.021 4.332 0.689 RESID 751 (F): CA 58.353 58.353 59.714 -1.361 RESID 751 (F): CB 37.797 37.797 39.394 -1.597 RESID 751 (F): H 8.785 8.785 8.616 0.169 RESID 752 (R): N 120.528 120.528 120.294 0.234 RESID 752 (R): HA 4.160 4.160 3.929 0.231 RESID 752 (R): CA 59.704 59.704 58.318 1.386 RESID 752 (R): CB 29.968 29.968 28.630 1.338 RESID 752 (R): H 9.016 9.016 7.968 1.048 RESID 753 (A): N 121.112 121.112 122.280 -1.168 RESID 753 (A): HA 4.245 4.245 4.418 -0.173 RESID 753 (A): CA 55.331 55.331 54.511 0.820 RESID 753 (A): CB 17.823 17.823 17.807 0.016 RESID 753 (A): H 8.100 8.100 7.767 0.333 RESID 754 (S): N 115.589 115.589 115.166 0.423 RESID 754 (S): HA 4.452 4.452 4.204 0.248 RESID 754 (S): CA 62.675 62.675 59.868 2.807 RESID 754 (S): CB 63.359 63.359 62.647 0.712 RESID 754 (S): H 8.391 8.391 7.775 0.616 RESID 755 (F): N 121.886 121.886 118.996 2.890 RESID 755 (F): HA 3.642 3.642 3.931 -0.289 RESID 755 (F): CA 61.964 61.964 58.935 3.029 RESID 755 (F): CB 39.822 39.822 38.444 1.378 RESID 755 (F): H 8.675 8.675 7.719 0.956 RESID 756 (N): N 113.618 113.618 114.230 -0.612 RESID 756 (N): HA 4.427 4.427 4.069 0.358 RESID 756 (N): CA 55.611 55.611 52.896 2.715 RESID 756 (N): CB 37.838 37.838 38.559 -0.721 RESID 756 (N): H 8.593 8.593 7.693 0.900 RESID 757 (H): N 119.679 119.679 121.851 -2.172 RESID 757 (H): HA 4.079 4.079 4.266 -0.187 RESID 757 (H): CA 59.344 59.344 59.352 -0.008 RESID 757 (H): CB 29.889 29.889 29.869 0.020 RESID 757 (H): H 8.139 8.139 7.523 0.616 RESID 758 (F): N 113.051 113.051 116.381 -3.330 RESID 758 (F): HA 4.061 4.061 4.353 -0.292 RESID 758 (F): CA 60.697 60.697 58.203 2.494 RESID 758 (F): CB 38.735 38.735 40.670 -1.935 RESID 758 (F): H 7.585 7.585 7.452 0.133 RESID 759 (D): N 120.916 120.916 121.558 -0.642 RESID 759 (D): HA 4.509 4.509 4.435 0.074 RESID 759 (D): CA 52.171 52.171 54.916 -2.745 RESID 759 (D): CB 38.009 38.009 40.593 -2.584 RESID 759 (D): H 7.423 7.423 7.813 -0.390 RESID 760 (R): N 124.819 124.819 126.314 -1.495 RESID 760 (R): HA 3.768 3.768 4.042 -0.274 RESID 760 (R): CA 58.275 58.275 58.643 -0.368 RESID 760 (R): CB 30.249 30.249 30.631 -0.382 RESID 760 (R): H 7.781 7.781 8.287 -0.506 RESID 761 (D): N 113.673 113.673 112.486 1.187 RESID 761 (D): HA 4.483 4.483 4.714 -0.231 RESID 761 (D): CA 51.977 51.977 53.475 -1.498 RESID 761 (D): CB 39.522 39.522 40.773 -1.251 RESID 761 (D): H 7.821 7.821 8.046 -0.225 RESID 762 (H): N 114.966 114.966 116.721 -1.755 RESID 762 (H): HA 4.161 4.161 4.201 -0.040 RESID 762 (H): CA 56.618 56.618 56.898 -0.279 RESID 762 (H): CB 26.380 26.380 28.906 -2.526 RESID 762 (H): H 7.744 7.744 8.004 -0.260 RESID 763 (S): N 115.077 115.077 113.731 1.346 RESID 763 (S): HA 4.336 4.336 4.345 -0.009 RESID 763 (S): CA 59.860 59.860 59.649 0.211 RESID 763 (S): CB 65.192 65.192 64.038 1.154 RESID 763 (S): H 8.726 8.726 8.244 0.482 RESID 764 (G): N 116.915 116.915 110.235 6.680 RESID 764 (G): CA 45.449 45.449 45.522 -0.073 RESID 764 (G): H 11.017 11.017 8.670 2.347 RESID 765 (T): N 107.334 107.334 110.775 -3.441 RESID 765 (T): HA 4.829 4.829 5.343 -0.514 RESID 765 (T): CA 58.759 58.759 60.947 -2.188 RESID 765 (T): CB 73.383 73.383 71.998 1.385 RESID 765 (T): H 7.693 7.693 8.171 -0.478 RESID 766 (L): N 124.664 124.664 124.431 0.233 RESID 766 (L): HA 4.900 4.900 4.871 0.029 RESID 766 (L): CA 52.339 52.339 53.606 -1.268 RESID 766 (L): CB 42.339 42.339 43.431 -1.092 RESID 766 (L): H 9.209 9.209 8.796 0.413 RESID 767 (G): N 112.024 112.024 111.984 0.040 RESID 767 (G): CA 44.123 44.123 43.871 0.252 RESID 767 (G): H 8.910 8.910 9.142 -0.232 RESID 768 (P): HA 4.318 4.318 4.570 -0.252 RESID 768 (P): CA 67.127 67.127 66.108 1.019 RESID 768 (P): CB 32.029 32.029 32.151 -0.123 RESID 769 (E): N 115.246 115.246 117.835 -2.589 RESID 769 (E): HA 3.971 3.971 4.176 -0.205 RESID 769 (E): CA 59.621 59.621 58.922 0.699 RESID 769 (E): CB 28.628 28.628 29.188 -0.560 RESID 769 (E): H 8.622 8.622 9.019 -0.397 RESID 770 (E): N 121.127 121.127 118.375 2.752 RESID 770 (E): HA 4.272 4.272 4.296 -0.024 RESID 770 (E): CA 58.497 58.497 58.383 0.114 RESID 770 (E): CB 31.372 31.372 29.990 1.382 RESID 770 (E): H 7.493 7.493 8.045 -0.552 RESID 771 (F): N 117.688 117.688 122.595 -4.907 RESID 771 (F): HA 4.355 4.355 4.339 0.016 RESID 771 (F): CA 58.625 58.625 60.679 -2.054 RESID 771 (F): CB 38.810 38.810 39.268 -0.458 RESID 771 (F): H 9.110 9.110 8.979 0.131 RESID 772 (K): N 119.789 119.789 118.727 1.062 RESID 772 (K): HA 3.313 3.313 3.798 -0.485 RESID 772 (K): CA 60.672 60.672 58.377 2.295 RESID 772 (K): CB 31.979 31.979 31.033 0.946 RESID 772 (K): H 8.594 8.594 8.118 0.476 RESID 773 (A): N 118.461 118.461 120.807 -2.346 RESID 773 (A): HA 3.881 3.881 4.019 -0.138 RESID 773 (A): CA 55.013 55.013 53.781 1.232 RESID 773 (A): CB 17.629 17.629 18.853 -1.224 RESID 773 (A): H 7.231 7.231 7.493 -0.262 RESID 774 (C): N 120.913 120.913 119.417 1.496 RESID 774 (C): HA 2.435 2.435 2.969 -0.534 RESID 774 (C): CA 61.174 61.174 61.813 -0.639 RESID 774 (C): CB 26.215 26.215 27.273 -1.058 RESID 774 (C): H 7.498 7.498 7.698 -0.200 RESID 775 (L): N 119.201 119.201 118.602 0.599 RESID 775 (L): HA 3.766 3.766 3.553 0.213 RESID 775 (L): CA 57.932 57.932 56.375 1.557 RESID 775 (L): CB 40.950 40.950 41.099 -0.149 RESID 775 (L): H 8.372 8.372 7.608 0.764 RESID 776 (I): N 121.051 121.051 118.511 2.540 RESID 776 (I): HA 4.090 4.090 2.544 1.546 RESID 776 (I): CA 65.244 65.244 64.129 1.115 RESID 776 (I): CB 37.991 37.991 37.249 0.742 RESID 776 (I): H 8.358 8.358 6.703 1.655 RESID 777 (S): N 119.109 119.109 114.781 4.328 RESID 777 (S): HA 4.291 4.291 4.182 0.109 RESID 777 (S): CA 61.725 61.725 60.285 1.440 RESID 777 (S): CB 62.995 62.995 63.198 -0.203 RESID 777 (S): H 7.822 7.822 7.406 0.416 RESID 778 (L): N 121.208 121.208 119.238 1.970 RESID 778 (L): HA 4.506 4.506 4.456 0.050 RESID 778 (L): CA 54.999 54.999 54.211 0.788 RESID 778 (L): CB 42.670 42.670 42.618 0.051 RESID 778 (L): H 7.671 7.671 7.135 0.536 RESID 779 (G): N 106.232 106.232 106.123 0.109 RESID 779 (G): CA 45.287 45.287 44.970 0.317 RESID 779 (G): H 7.897 7.897 7.396 0.501 RESID 780 (Y): N 120.772 120.772 119.543 1.229 RESID 780 (Y): HA 4.142 4.142 4.523 -0.381 RESID 780 (Y): CA 59.231 59.231 55.267 3.964 RESID 780 (Y): CB 38.341 38.341 38.451 -0.110 RESID 780 (Y): H 8.072 8.072 7.461 0.611 RESID 781 (D): N 124.304 124.304 117.661 6.643 RESID 781 (D): HA 4.665 4.665 4.722 -0.057 RESID 781 (D): CA 53.148 53.148 53.617 -0.469 RESID 781 (D): CB 39.804 39.804 40.276 -0.472 RESID 781 (D): H 8.862 8.862 9.140 -0.278 RESID 782 (I): N 122.271 122.271 112.497 9.774 RESID 782 (I): HA 4.341 4.341 4.448 -0.107 RESID 782 (I): CA 58.992 58.992 59.080 -0.088 RESID 782 (I): CB 37.907 37.907 40.599 -2.692 RESID 782 (I): H 7.344 7.344 6.957 0.387 RESID 783 (G): N 112.322 112.322 105.266 7.056 RESID 783 (G): CA 44.523 44.523 44.673 -0.150 RESID 783 (G): H 8.122 8.122 8.145 -0.023 RESID 784 (N): N 118.727 118.727 117.517 1.210 RESID 784 (N): HA 4.882 4.882 4.677 0.205 RESID 784 (N): CA 52.098 52.098 52.856 -0.758 RESID 784 (N): CB 37.424 37.424 38.560 -1.136 RESID 784 (N): H 8.452 8.452 8.526 -0.074 RESID 785 (D): N 119.826 119.826 122.255 -2.429 RESID 785 (D): HA 4.778 4.778 4.748 0.030 RESID 785 (D): CA 52.164 52.164 52.612 -0.448 RESID 785 (D): CB 39.657 39.657 40.917 -1.260 RESID 785 (D): H 8.145 8.145 7.771 0.374 RESID 786 (P): HA 4.271 4.271 4.226 0.045 RESID 786 (P): CA 66.265 66.265 65.429 0.836 RESID 786 (P): CB 32.011 32.011 32.178 -0.167 RESID 787 (Q): N 118.097 118.097 117.545 0.552 RESID 787 (Q): HA 4.141 4.141 4.215 -0.074 RESID 787 (Q): CA 59.115 59.115 58.133 0.982 RESID 787 (Q): CB 27.732 27.732 28.342 -0.610 RESID 787 (Q): H 8.409 8.409 8.376 0.033 RESID 788 (G): N 113.421 113.421 108.942 4.479 RESID 788 (G): CA 47.317 47.317 46.710 0.607 RESID 788 (G): H 8.644 8.644 8.420 0.224 RESID 789 (E): N 121.223 121.223 121.962 -0.739 RESID 789 (E): HA 4.148 4.148 4.180 -0.032 RESID 789 (E): CA 59.344 59.344 58.989 0.355 RESID 789 (E): CB 29.435 29.435 29.688 -0.253 RESID 789 (E): H 8.514 8.514 8.511 0.003 RESID 790 (A): N 122.879 122.879 122.625 0.254 RESID 790 (A): HA 4.247 4.247 4.213 0.034 RESID 790 (A): CA 54.907 54.907 55.113 -0.206 RESID 790 (A): CB 17.780 17.780 18.343 -0.563 RESID 790 (A): H 8.024 8.024 7.586 0.438 RESID 791 (E): N 122.622 122.622 119.151 3.471 RESID 791 (E): HA 4.687 4.687 4.099 0.588 RESID 791 (E): CA 58.134 58.134 58.613 -0.479 RESID 791 (E): CB 29.061 29.061 29.444 -0.383 RESID 791 (E): H 8.280 8.280 7.828 0.452 RESID 792 (F): N 119.949 119.949 121.386 -1.437 RESID 792 (F): HA 4.038 4.038 4.203 -0.165 RESID 792 (F): CA 61.812 61.812 61.363 0.449 RESID 792 (F): CB 38.598 38.598 38.676 -0.078 RESID 792 (F): H 8.722 8.722 8.803 -0.081 RESID 793 (A): N 119.652 119.652 121.558 -1.906 RESID 793 (A): HA 3.854 3.854 3.449 0.405 RESID 793 (A): CA 54.902 54.902 54.647 0.255 RESID 793 (A): CB 17.628 17.628 17.948 -0.320 RESID 793 (A): H 8.163 8.163 7.922 0.241 RESID 794 (R): N 121.092 121.092 119.186 1.906 RESID 794 (R): HA 3.910 3.910 4.001 -0.091 RESID 794 (R): CA 59.471 59.471 59.079 0.392 RESID 794 (R): CB 30.092 30.092 30.210 -0.118 RESID 794 (R): H 8.034 8.034 7.646 0.388 RESID 795 (I): N 121.394 121.394 120.251 1.143 RESID 795 (I): HA 3.388 3.388 3.740 -0.352 RESID 795 (I): CA 65.848 65.848 64.963 0.885 RESID 795 (I): CB 38.209 38.209 38.307 -0.098 RESID 795 (I): H 8.049 8.049 7.833 0.216 RESID 796 (M): N 119.012 119.012 118.203 0.809 RESID 796 (M): HA 4.155 4.155 3.892 0.263 RESID 796 (M): CA 56.470 56.470 58.052 -1.582 RESID 796 (M): CB 29.892 29.892 31.567 -1.675 RESID 796 (M): H 8.589 8.589 8.122 0.467 RESID 797 (S): N 114.132 114.132 112.567 1.565 RESID 797 (S): HA 4.097 4.097 4.319 -0.222 RESID 797 (S): CA 61.231 61.231 59.803 1.428 RESID 797 (S): CB 62.895 62.895 63.411 -0.516 RESID 797 (S): H 7.732 7.732 7.545 0.187 RESID 798 (I): N 120.873 120.873 116.003 4.870 RESID 798 (I): HA 3.818 3.818 4.249 -0.431 RESID 798 (I): CA 63.875 63.875 62.744 1.131 RESID 798 (I): CB 38.863 38.863 38.993 -0.130 RESID 798 (I): H 7.352 7.352 7.808 -0.456 RESID 799 (V): N 110.552 110.552 114.079 -3.527 RESID 799 (V): HA 4.243 4.243 4.052 0.191 RESID 799 (V): CA 62.616 62.616 61.645 0.971 RESID 799 (V): CB 32.416 32.416 31.010 1.406 RESID 799 (V): H 7.648 7.648 7.689 -0.041 RESID 800 (D): N 119.435 119.435 118.658 0.777 RESID 800 (D): HA 5.225 5.225 5.081 0.144 RESID 800 (D): CA 51.715 51.715 50.177 1.538 RESID 800 (D): CB 41.086 41.086 40.904 0.182 RESID 800 (D): H 8.074 8.074 8.073 0.001 RESID 801 (P): HA 4.331 4.331 4.319 0.012 RESID 801 (P): CA 64.819 64.819 64.197 0.622 RESID 801 (P): CB 31.689 31.689 31.634 0.055 RESID 802 (N): N 115.164 115.164 115.819 -0.655 RESID 802 (N): HA 4.760 4.760 4.713 0.047 RESID 802 (N): CA 52.998 52.998 52.808 0.190 RESID 802 (N): CB 37.952 37.952 39.328 -1.376 RESID 802 (N): H 8.949 8.949 8.103 0.846 RESID 803 (R): N 117.446 117.446 116.326 1.120 RESID 803 (R): HA 3.830 3.830 4.273 -0.443 RESID 803 (R): CA 56.888 56.888 56.850 0.038 RESID 803 (R): CB 26.354 26.354 27.289 -0.935 RESID 803 (R): H 7.958 7.958 8.319 -0.361 RESID 804 (L): N 123.307 123.307 116.738 6.569 RESID 804 (L): HA 4.156 4.156 4.677 -0.521 RESID 804 (L): CA 56.373 56.373 54.239 2.134 RESID 804 (L): CB 42.930 42.930 41.453 1.477 RESID 804 (L): H 10.591 10.591 7.709 2.882 RESID 805 (G): N 110.516 110.516 106.854 3.662 RESID 805 (G): CA 44.944 44.944 45.802 -0.858 RESID 805 (G): H 11.001 11.001 8.056 2.945 RESID 806 (V): N 109.840 109.840 114.610 -4.770 RESID 806 (V): HA 4.571 4.571 4.287 0.284 RESID 806 (V): CA 58.566 58.566 59.879 -1.313 RESID 806 (V): CB 36.853 36.853 34.990 1.863 RESID 806 (V): H 6.831 6.831 7.204 -0.373 RESID 807 (V): N 122.184 122.184 122.213 -0.029 RESID 807 (V): HA 4.167 4.167 4.417 -0.250 RESID 807 (V): CA 61.644 61.644 60.748 0.896 RESID 807 (V): CB 32.383 32.383 30.699 1.684 RESID 807 (V): H 9.007 9.007 8.848 0.159 RESID 808 (T): N 117.391 117.391 116.602 0.789 RESID 808 (T): HA 4.593 4.593 4.948 -0.355 RESID 808 (T): CA 60.615 60.615 59.045 1.570 RESID 808 (T): CB 70.695 70.695 71.523 -0.828 RESID 808 (T): H 7.925 7.925 7.383 0.542 RESID 809 (F): N 122.236 122.236 119.066 3.170 RESID 809 (F): HA 3.640 3.640 4.447 -0.807 RESID 809 (F): CA 61.749 61.749 61.353 0.396 RESID 809 (F): CB 38.177 38.177 37.346 0.831 RESID 809 (F): H 9.349 9.349 9.198 0.151 RESID 810 (Q): N 116.788 116.788 116.972 -0.184 RESID 810 (Q): HA 3.598 3.598 4.059 -0.461 RESID 810 (Q): CA 58.582 58.582 57.711 0.871 RESID 810 (Q): CB 28.199 28.199 28.045 0.154 RESID 810 (Q): H 8.572 8.572 7.207 1.365 RESID 811 (A): N 121.208 121.208 121.760 -0.552 RESID 811 (A): HA 4.119 4.119 4.140 -0.021 RESID 811 (A): CA 54.911 54.911 53.682 1.229 RESID 811 (A): CB 19.265 19.265 18.833 0.432 RESID 811 (A): H 7.667 7.667 7.466 0.201 RESID 812 (F): N 119.805 119.805 118.913 0.892 RESID 812 (F): HA 3.980 3.980 4.368 -0.388 RESID 812 (F): CA 61.740 61.740 62.052 -0.312 RESID 812 (F): CB 39.670 39.670 38.681 0.989 RESID 812 (F): H 8.400 8.400 8.380 0.020 RESID 813 (I): N 118.098 118.098 118.627 -0.529 RESID 813 (I): HA 3.146 3.146 3.968 -0.822 RESID 813 (I): CA 63.299 63.299 62.590 0.709 RESID 813 (I): CB 36.202 36.202 36.319 -0.117 RESID 813 (I): H 8.364 8.364 7.786 0.578 RESID 814 (D): N 123.528 123.528 120.544 2.984 RESID 814 (D): HA 4.196 4.196 4.338 -0.142 RESID 814 (D): CA 57.680 57.680 57.494 0.186 RESID 814 (D): CB 40.236 40.236 40.670 -0.434 RESID 814 (D): H 8.221 8.221 7.847 0.374 RESID 815 (F): N 120.584 120.584 120.151 0.433 RESID 815 (F): HA 4.129 4.129 4.422 -0.293 RESID 815 (F): CA 61.084 61.084 60.500 0.584 RESID 815 (F): CB 39.698 39.698 39.609 0.089 RESID 815 (F): H 7.887 7.887 7.795 0.092 RESID 816 (M): N 116.960 116.960 118.209 -1.249 RESID 816 (M): HA 3.782 3.782 4.097 -0.315 RESID 816 (M): CA 55.662 55.662 57.088 -1.426 RESID 816 (M): CB 30.033 30.033 31.645 -1.612 RESID 816 (M): H 8.372 8.372 7.999 0.373 RESID 817 (S): N 114.277 114.277 112.303 1.974 RESID 817 (S): HA 4.194 4.194 4.385 -0.191 RESID 817 (S): CA 60.521 60.521 59.901 0.620 RESID 817 (S): CB 63.185 63.185 63.488 -0.303 RESID 817 (S): H 8.074 8.074 8.249 -0.175 RESID 818 (R): N 121.493 121.493 121.654 -0.161 RESID 818 (R): HA 4.124 4.124 4.052 0.072 RESID 818 (R): CA 57.684 57.684 57.981 -0.297 RESID 818 (R): CB 30.315 30.315 29.433 0.882 RESID 818 (R): H 7.288 7.288 7.825 -0.537 RESID 819 (E): N 119.737 119.737 117.916 1.821 RESID 819 (E): HA 4.101 4.101 4.124 -0.023 RESID 819 (E): CA 57.066 57.066 58.322 -1.256 RESID 819 (E): CB 30.491 30.491 29.012 1.479 RESID 819 (E): H 8.045 8.045 7.560 0.485 RESID 820 (T): N 112.128 112.128 109.991 2.137 RESID 820 (T): HA 4.280 4.280 3.801 0.479 RESID 820 (T): CA 62.055 62.055 62.446 -0.391 RESID 820 (T): CB 69.828 69.828 68.605 1.223 RESID 820 (T): H 7.760 7.760 7.396 0.364 RESID 821 (A): N 126.098 126.098 122.431 3.667 RESID 821 (A): HA 4.284 4.284 4.246 0.038 RESID 821 (A): CA 52.726 52.726 50.203 2.523 RESID 821 (A): CB 19.304 19.304 21.166 -1.862 RESID 821 (A): H 7.957 7.957 7.129 0.828 RESID 822 (D): N 119.904 119.904 119.534 0.370 RESID 822 (D): HA 4.613 4.613 4.743 -0.130 RESID 822 (D): CA 54.335 54.335 53.859 0.476 RESID 822 (D): CB 41.032 41.032 42.007 -0.975 RESID 822 (D): H 8.352 8.352 8.337 0.015 RESID 823 (T): N 114.142 114.142 112.599 1.543 RESID 823 (T): HA 4.278 4.278 4.621 -0.343 RESID 823 (T): CA 62.117 62.117 61.167 0.950 RESID 823 (T): CB 69.584 69.584 72.201 -2.617 RESID 823 (T): H 8.079 8.079 8.291 -0.212 RESID 824 (D): N 123.261 123.261 122.826 0.435 RESID 824 (D): HA 4.657 4.657 4.456 0.201 RESID 824 (D): CA 54.786 54.786 57.239 -2.454 RESID 824 (D): CB 41.085 41.085 40.748 0.337 RESID 824 (D): H 8.431 8.431 8.948 -0.517 RESID 825 (T): N 114.932 114.932 112.017 2.915 RESID 825 (T): HA 4.161 4.161 4.237 -0.076 RESID 825 (T): CA 63.109 63.109 64.318 -1.209 RESID 825 (T): CB 69.455 69.455 68.381 1.074 RESID 825 (T): H 8.155 8.155 8.434 -0.279 RESID 826 (A): N 124.961 124.961 125.012 -0.051 RESID 826 (A): HA 4.160 4.160 3.960 0.200 RESID 826 (A): CA 54.392 54.392 55.000 -0.608 RESID 826 (A): CB 18.610 18.610 18.384 0.226 RESID 826 (A): H 8.379 8.379 7.514 0.865 RESID 827 (D): N 117.765 117.765 117.275 0.490 RESID 827 (D): HA 4.425 4.425 4.415 0.010 RESID 827 (D): CA 56.051 56.051 56.656 -0.605 RESID 827 (D): CB 40.559 40.559 41.003 -0.444 RESID 827 (D): H 8.250 8.250 7.872 0.378 RESID 828 (Q): N 120.523 120.523 117.320 3.203 RESID 828 (Q): HA 4.091 4.091 4.215 -0.124 RESID 828 (Q): CA 57.814 57.814 57.875 -0.061 RESID 828 (Q): CB 28.549 28.549 29.366 -0.817 RESID 828 (Q): H 8.076 8.076 7.853 0.223 RESID 829 (V): N 120.970 120.970 121.513 -0.543 RESID 829 (V): HA 3.525 3.525 3.710 -0.185 RESID 829 (V): CA 65.194 65.194 64.934 0.260 RESID 829 (V): CB 31.541 31.541 31.985 -0.444 RESID 829 (V): H 8.051 8.051 7.393 0.658 RESID 830 (M): N 119.572 119.572 117.358 2.214 RESID 830 (M): HA 4.006 4.006 3.368 0.638 RESID 830 (M): CA 57.977 57.977 56.822 1.155 RESID 830 (M): CB 31.995 31.995 30.911 1.084 RESID 830 (M): H 8.110 8.110 8.280 -0.170 RESID 831 (A): N 121.059 121.059 122.896 -1.837 RESID 831 (A): HA 4.045 4.045 4.031 0.014 RESID 831 (A): CA 54.501 54.501 54.769 -0.268 RESID 831 (A): CB 18.067 18.067 17.768 0.299 RESID 831 (A): H 7.836 7.836 7.536 0.300 RESID 832 (S): N 114.256 114.256 115.304 -1.048 RESID 832 (S): HA 4.141 4.141 4.103 0.038 RESID 832 (S): CA 60.845 60.845 61.237 -0.392 RESID 832 (S): CB 62.613 62.613 62.766 -0.153 RESID 832 (S): H 7.714 7.714 7.830 -0.116 RESID 833 (F): N 121.847 121.847 121.427 0.420 RESID 833 (F): HA 3.823 3.823 4.221 -0.398 RESID 833 (F): CA 58.627 58.627 58.985 -0.358 RESID 833 (F): CB 38.127 38.127 37.420 0.707 RESID 833 (F): H 7.740 7.740 7.616 0.124 RESID 834 (K): N 118.759 118.759 120.026 -1.267 RESID 834 (K): HA 3.589 3.589 3.528 0.061 RESID 834 (K): CA 59.384 59.384 58.081 1.303 RESID 834 (K): CB 32.143 32.143 31.715 0.428 RESID 834 (K): H 7.843 7.843 7.589 0.254 RESID 835 (I): N 118.537 118.537 120.100 -1.563 RESID 835 (I): HA 3.736 3.736 3.722 0.014 RESID 835 (I): CA 63.714 63.714 64.618 -0.904 RESID 835 (I): CB 37.825 37.825 37.990 -0.166 RESID 835 (I): H 7.315 7.315 7.231 0.084 RESID 836 (L): N 121.201 121.201 119.737 1.464 RESID 836 (L): HA 3.955 3.955 3.880 0.075 RESID 836 (L): CA 57.074 57.074 57.044 0.030 RESID 836 (L): CB 42.415 42.415 42.054 0.361 RESID 836 (L): H 7.625 7.625 8.060 -0.435 RESID 837 (A): N 119.184 119.184 118.664 0.520 RESID 837 (A): HA 3.895 3.895 4.006 -0.111 RESID 837 (A): CA 53.301 53.301 53.554 -0.253 RESID 837 (A): CB 19.338 19.338 19.128 0.210 RESID 837 (A): H 8.099 8.099 7.696 0.403 RESID 838 (G): N 107.030 107.030 107.191 -0.161 RESID 838 (G): CA 46.918 46.918 46.730 0.188 RESID 838 (G): H 7.676 7.676 7.975 -0.299 RESID 839 (D): N 122.291 122.291 124.164 -1.873 RESID 839 (D): HA 4.477 4.477 4.847 -0.370 RESID 839 (D): CA 54.511 54.511 53.965 0.546 RESID 839 (D): CB 40.181 40.181 42.586 -2.405 RESID 839 (D): H 8.704 8.704 8.103 0.601 RESID 840 (K): N 117.582 117.582 121.094 -3.512 RESID 840 (K): HA 4.301 4.301 4.500 -0.199 RESID 840 (K): CA 55.780 55.780 56.032 -0.252 RESID 840 (K): CB 33.710 33.710 32.912 0.798 RESID 840 (K): H 7.583 7.583 7.369 0.214 RESID 841 (N): N 116.678 116.678 116.760 -0.082 RESID 841 (N): HA 4.611 4.611 4.760 -0.149 RESID 841 (N): CA 53.466 53.466 53.218 0.248 RESID 841 (N): CB 39.155 39.155 38.818 0.337 RESID 841 (N): H 8.693 8.693 8.875 -0.182 RESID 842 (Y): N 112.236 112.236 113.883 -1.647 RESID 842 (Y): HA 4.986 4.986 4.875 0.111 RESID 842 (Y): CA 54.918 54.918 56.225 -1.307 RESID 842 (Y): CB 40.595 40.595 41.217 -0.622 RESID 842 (Y): H 6.637 6.637 7.194 -0.557 RESID 843 (I): N 115.475 115.475 120.781 -5.306 RESID 843 (I): HA 4.792 4.792 4.683 0.109 RESID 843 (I): CA 58.957 58.957 58.321 0.636 RESID 843 (I): CB 43.009 43.009 43.145 -0.136 RESID 843 (I): H 8.630 8.630 9.227 -0.597 RESID 844 (T): N 117.169 117.169 118.125 -0.956 RESID 844 (T): HA 5.370 5.370 5.279 0.091 RESID 844 (T): CA 60.177 60.177 60.077 0.100 RESID 844 (T): CB 71.088 71.088 70.711 0.377 RESID 844 (T): H 9.330 9.330 9.434 -0.104 RESID 845 (M): N 119.860 119.860 120.506 -0.646 RESID 845 (M): HA 3.824 3.824 3.987 -0.163 RESID 845 (M): CA 60.321 60.321 60.514 -0.193 RESID 845 (M): CB 33.030 33.030 32.063 0.967 RESID 845 (M): H 8.556 8.556 8.697 -0.141 RESID 846 (D): N 116.363 116.363 118.643 -2.280 RESID 846 (D): HA 4.280 4.280 4.373 -0.093 RESID 846 (D): CA 57.404 57.404 57.252 0.152 RESID 846 (D): CB 40.584 40.584 40.759 -0.175 RESID 846 (D): H 8.377 8.377 8.654 -0.277 RESID 847 (E): N 120.577 120.577 119.417 1.160 RESID 847 (E): HA 3.854 3.854 4.074 -0.220 RESID 847 (E): CA 59.657 59.657 59.156 0.501 RESID 847 (E): CB 29.660 29.660 29.718 -0.058 RESID 847 (E): H 7.855 7.855 7.566 0.289 RESID 848 (L): N 118.714 118.714 119.236 -0.522 RESID 848 (L): HA 3.822 3.822 4.078 -0.256 RESID 848 (L): CA 58.725 58.725 57.433 1.292 RESID 848 (L): CB 42.457 42.457 42.050 0.407 RESID 848 (L): H 7.849 7.849 7.445 0.404 RESID 849 (R): N 113.972 113.972 115.403 -1.431 RESID 849 (R): HA 3.924 3.924 4.387 -0.463 RESID 849 (R): CA 58.595 58.595 57.242 1.353 RESID 849 (R): CB 30.100 30.100 29.433 0.667 RESID 849 (R): H 8.053 8.053 7.639 0.414 RESID 850 (R): N 118.178 118.178 118.034 0.144 RESID 850 (R): HA 4.193 4.193 4.406 -0.213 RESID 850 (R): CA 58.245 58.245 57.071 1.174 RESID 850 (R): CB 31.120 31.120 31.535 -0.415 RESID 850 (R): H 7.743 7.743 7.410 0.333 RESID 851 (E): N 115.518 115.518 119.262 -3.744 RESID 851 (E): HA 4.350 4.350 4.327 0.023 RESID 851 (E): CA 56.886 56.886 57.923 -1.037 RESID 851 (E): CB 31.590 31.590 31.139 0.451 RESID 851 (E): H 7.596 7.596 7.798 -0.202 RESID 852 (L): N 119.148 119.148 121.440 -2.292 RESID 852 (L): HA 4.894 4.894 5.267 -0.373 RESID 852 (L): CA 52.174 52.174 51.400 0.774 RESID 852 (L): CB 42.469 42.469 42.169 0.301 RESID 852 (L): H 7.890 7.890 7.751 0.139 RESID 853 (P): HA 4.347 4.347 4.459 -0.112 RESID 853 (P): CA 65.119 65.119 63.953 1.166 RESID 853 (P): CB 31.631 31.631 30.315 1.316 RESID 854 (P): HA 4.270 4.270 4.470 -0.200 RESID 854 (P): CA 66.336 66.336 61.907 4.429 RESID 854 (P): CB 32.256 32.256 33.105 -0.849 RESID 855 (D): N 114.865 114.865 119.232 -4.367 RESID 855 (D): HA 4.349 4.349 4.319 0.030 RESID 855 (D): CA 56.913 56.913 56.838 0.075 RESID 855 (D): CB 39.244 39.244 40.674 -1.430 RESID 855 (D): H 8.801 8.801 8.241 0.560 RESID 856 (Q): N 121.465 121.465 119.157 2.308 RESID 856 (Q): HA 4.199 4.199 4.259 -0.060 RESID 856 (Q): CA 58.317 58.317 59.253 -0.936 RESID 856 (Q): CB 29.247 29.247 28.473 0.774 RESID 856 (Q): H 7.472 7.472 8.582 -1.110 RESID 857 (A): N 122.805 122.805 122.267 0.538 RESID 857 (A): HA 3.799 3.799 3.924 -0.125 RESID 857 (A): CA 56.303 56.303 56.050 0.253 RESID 857 (A): CB 17.944 17.944 18.254 -0.310 RESID 857 (A): H 8.882 8.882 8.121 0.761 RESID 858 (E): N 114.094 114.094 118.482 -4.388 RESID 858 (E): HA 4.024 4.024 4.047 -0.023 RESID 858 (E): CA 58.682 58.682 58.614 0.068 RESID 858 (E): CB 28.639 28.639 29.101 -0.462 RESID 858 (E): H 8.155 8.155 7.977 0.178 RESID 859 (Y): N 120.665 120.665 122.520 -1.855 RESID 859 (Y): HA 4.084 4.084 4.167 -0.083 RESID 859 (Y): CA 61.006 61.006 60.854 0.152 RESID 859 (Y): CB 38.687 38.687 38.101 0.586 RESID 859 (Y): H 7.708 7.708 8.419 -0.711 RESID 860 (C): N 115.812 115.812 117.950 -2.138 RESID 860 (C): HA 4.158 4.158 3.343 0.815 RESID 860 (C): CA 64.254 64.254 64.206 0.048 RESID 860 (C): CB 27.304 27.304 27.056 0.248 RESID 860 (C): H 8.113 8.113 7.935 0.178 RESID 861 (I): N 120.078 120.078 120.049 0.029 RESID 861 (I): HA 3.339 3.339 3.633 -0.294 RESID 861 (I): CA 65.643 65.643 65.229 0.414 RESID 861 (I): CB 38.714 38.714 37.738 0.976 RESID 861 (I): H 8.453 8.453 7.780 0.673 RESID 862 (A): N 116.691 116.691 122.278 -5.587 RESID 862 (A): HA 4.209 4.209 4.042 0.167 RESID 862 (A): CA 53.222 53.222 55.035 -1.813 RESID 862 (A): CB 19.002 19.002 18.878 0.124 RESID 862 (A): H 7.307 7.307 8.252 -0.945 RESID 863 (R): N 117.226 117.226 115.902 1.324 RESID 863 (R): HA 4.274 4.274 4.437 -0.163 RESID 863 (R): CA 56.051 56.051 56.638 -0.587 RESID 863 (R): CB 31.389 31.389 30.685 0.704 RESID 863 (R): H 7.358 7.358 7.549 -0.191 RESID 864 (M): N 117.583 117.583 118.743 -1.160 RESID 864 (M): HA 4.561 4.561 4.390 0.171 RESID 864 (M): CA 54.927 54.927 56.114 -1.187 RESID 864 (M): CB 37.418 37.418 34.198 3.220 RESID 864 (M): H 7.153 7.153 7.443 -0.290 RESID 865 (A): N 124.643 124.643 126.010 -1.367 RESID 865 (A): HA 3.866 3.866 4.596 -0.730 RESID 865 (A): CA 49.194 49.194 49.995 -0.801 RESID 865 (A): CB 18.647 18.647 18.300 0.347 RESID 865 (A): H 8.557 8.557 8.171 0.386 RESID 866 (P): HA 4.496 4.496 4.525 -0.029 RESID 866 (P): CA 62.724 62.724 62.832 -0.108 RESID 866 (P): CB 31.980 31.980 30.455 1.525 RESID 867 (Y): N 122.461 122.461 125.924 -3.463 RESID 867 (Y): HA 4.728 4.728 4.605 0.123 RESID 867 (Y): CA 57.096 57.096 56.490 0.606 RESID 867 (Y): CB 39.175 39.175 37.563 1.612 RESID 867 (Y): H 8.128 8.128 8.135 -0.007 RESID 868 (T): HA 4.351 4.351 4.771 -0.420 RESID 868 (T): CA 60.271 60.271 59.892 0.379 RESID 868 (T): CB 68.737 68.737 71.668 -2.931 RESID 869 (G): CA 44.914 44.914 44.715 0.199 RESID 870 (P): HA 4.329 4.329 4.453 -0.124 RESID 870 (P): CA 64.697 64.697 63.914 0.783 RESID 870 (P): CB 31.579 31.579 32.242 -0.663 RESID 871 (D): N 116.207 116.207 118.006 -1.799 RESID 871 (D): HA 4.604 4.604 4.738 -0.134 RESID 871 (D): CA 52.749 52.749 53.540 -0.791 RESID 871 (D): CB 38.929 38.929 41.146 -2.217 RESID 871 (D): H 9.267 9.267 8.484 0.783 RESID 872 (S): N 112.349 112.349 114.119 -1.770 RESID 872 (S): HA 3.497 3.497 4.679 -1.182 RESID 872 (S): CA 59.065 59.065 56.773 2.292 RESID 872 (S): CB 63.125 63.125 64.605 -1.480 RESID 872 (S): H 7.487 7.487 7.323 0.164 RESID 873 (V): N 113.567 113.567 113.763 -0.196 RESID 873 (V): HA 4.729 4.729 4.646 0.083 RESID 873 (V): CA 58.044 58.044 57.888 0.156 RESID 873 (V): CB 32.911 32.911 32.945 -0.034 RESID 873 (V): H 6.411 6.411 8.298 -1.887 RESID 874 (P): HA 4.296 4.296 4.468 -0.172 RESID 874 (P): CA 64.335 64.335 63.006 1.329 RESID 874 (P): CB 31.515 31.515 30.908 0.607 RESID 875 (G): N 112.118 112.118 106.243 5.875 RESID 875 (G): CA 45.557 45.557 45.592 -0.035 RESID 875 (G): H 8.800 8.800 7.415 1.385 RESID 876 (A): N 120.262 120.262 123.902 -3.640 RESID 876 (A): HA 4.100 4.100 5.641 -1.541 RESID 876 (A): CA 53.073 53.073 50.239 2.834 RESID 876 (A): CB 20.508 20.508 21.795 -1.287 RESID 876 (A): H 7.762 7.762 7.632 0.130 RESID 877 (L): N 125.695 125.695 121.005 4.690 RESID 877 (L): HA 4.776 4.776 5.200 -0.424 RESID 877 (L): CA 54.269 54.269 53.727 0.542 RESID 877 (L): CB 44.799 44.799 47.074 -2.275 RESID 877 (L): H 9.595 9.595 9.385 0.210 RESID 878 (D): N 119.823 119.823 121.558 -1.735 RESID 878 (D): HA 4.879 4.879 4.520 0.359 RESID 878 (D): CA 51.997 51.997 52.258 -0.261 RESID 878 (D): CB 40.781 40.781 41.417 -0.636 RESID 878 (D): H 9.031 9.031 8.019 1.012 RESID 879 (Y): N 126.556 126.556 123.637 2.919 RESID 879 (Y): HA 4.591 4.591 4.255 0.336 RESID 879 (Y): CA 59.396 59.396 60.187 -0.791 RESID 879 (Y): CB 37.321 37.321 37.629 -0.308 RESID 879 (Y): H 7.456 7.456 7.896 -0.440 RESID 880 (M): N 119.958 119.958 113.407 6.551 RESID 880 (M): HA 4.605 4.605 4.908 -0.303 RESID 880 (M): CA 56.044 56.044 57.126 -1.081 RESID 880 (M): CB 30.101 30.101 33.519 -3.418 RESID 880 (M): H 7.627 7.627 7.415 0.212 RESID 881 (S): N 114.328 114.328 116.063 -1.735 RESID 881 (S): HA 4.471 4.471 4.600 -0.129 RESID 881 (S): CA 58.917 58.917 57.420 1.497 RESID 881 (S): CB 64.447 64.447 63.519 0.928 RESID 881 (S): H 7.726 7.726 8.237 -0.511 RESID 882 (F): N 122.735 122.735 119.919 2.816 RESID 882 (F): HA 4.722 4.722 4.353 0.369 RESID 882 (F): CA 59.231 59.231 57.614 1.617 RESID 882 (F): CB 40.285 40.285 39.135 1.150 RESID 882 (F): H 7.385 7.385 7.407 -0.022 RESID 883 (S): N 120.156 120.156 116.576 3.580 RESID 883 (S): HA 4.299 4.299 4.425 -0.126 RESID 883 (S): CA 57.280 57.280 57.513 -0.233 RESID 883 (S): CB 64.601 64.601 63.449 1.152 RESID 883 (S): H 7.472 7.472 8.480 -1.008 RESID 884 (T): N 110.683 110.683 119.311 -8.628 RESID 884 (T): HA 3.966 3.966 4.304 -0.338 RESID 884 (T): CA 63.465 63.465 63.630 -0.165 RESID 884 (T): CB 68.899 68.899 68.785 0.114 RESID 884 (T): H 7.996 7.996 8.407 -0.411 RESID 885 (A): N 125.456 125.456 122.900 2.556 RESID 885 (A): HA 4.236 4.236 4.400 -0.164 RESID 885 (A): CA 52.030 52.030 51.651 0.379 RESID 885 (A): CB 19.225 19.225 19.053 0.172 RESID 885 (A): H 7.905 7.905 7.443 0.462 RESID 886 (L): N 120.638 120.638 116.511 4.127 RESID 886 (L): HA 4.002 4.002 3.756 0.246 RESID 886 (L): CA 55.462 55.462 55.894 -0.432 RESID 886 (L): CB 42.265 42.265 40.664 1.601 RESID 886 (L): H 8.079 8.079 7.259 0.820 RESID 887 (Y): N 121.526 121.526 117.441 4.085 RESID 887 (Y): HA 4.356 4.356 4.450 -0.094 RESID 887 (Y): CA 58.750 58.750 59.094 -0.344 RESID 887 (Y): CB 38.569 38.569 38.336 0.234 RESID 887 (Y): H 8.267 8.267 7.781 0.486 RESID 888 (G): N 112.379 112.379 107.256 5.123 RESID 888 (G): CA 45.090 45.090 45.118 -0.028 RESID 888 (G): H 8.087 8.087 8.200 -0.113 RESID 889 (E): N 120.255 120.255 121.352 -1.097 RESID 889 (E): HA 4.256 4.256 4.635 -0.379 RESID 889 (E): CA 56.445 56.445 55.268 1.177 RESID 889 (E): CB 30.393 30.393 32.190 -1.796 RESID 889 (E): H 7.994 7.994 8.595 -0.601 RESID 890 (S): N 116.375 116.375 117.572 -1.197 RESID 890 (S): HA 4.415 4.415 4.476 -0.061 RESID 890 (S): CA 58.204 58.204 57.975 0.229 RESID 890 (S): CB 63.913 63.913 63.871 0.042 RESID 890 (S): H 8.329 8.329 8.436 -0.107 RESID 891 (D): N 123.017 123.017 123.392 -0.375 RESID 891 (D): HA 4.610 4.610 4.799 -0.189 RESID 891 (D): CA 54.371 54.371 53.911 0.459 RESID 891 (D): CB 41.013 41.013 40.915 0.098 RESID 891 (D): H 8.394 8.394 8.442 -0.048 N HA C CA CB H RESID 743 (I): 1.430 0.204 ----- -1.455 0.341 0.126 RESID 744 (S): 1.951 -0.126 ----- 0.517 0.524 0.456 RESID 745 (Q): -1.885 -0.164 ----- -0.341 -0.306 0.051 RESID 746 (E): -0.973 -0.128 ----- 1.234 -0.643 1.001 RESID 747 (Q): 0.304 -0.637 ----- -0.529 0.733 -0.623 RESID 748 (M): 3.631 -0.229 ----- -1.185 -1.458 0.231 RESID 749 (N): -1.132 -0.010 ----- -0.154 -1.120 0.738 RESID 750 (E): 3.424 0.093 ----- 0.850 -0.391 -0.558 RESID 751 (F): -2.683 0.689 ----- -1.361 -1.597 0.169 RESID 752 (R): 0.234 0.231 ----- 1.386 1.338 1.048 RESID 753 (A): -1.168 -0.173 ----- 0.820 0.016 0.333 RESID 754 (S): 0.423 0.248 ----- 2.807 0.712 0.616 RESID 755 (F): 2.890 -0.289 ----- 3.029 1.378 0.956 RESID 756 (N): -0.612 0.358 ----- 2.715 -0.721 0.900 RESID 757 (H): -2.172 -0.187 ----- -0.008 0.020 0.616 RESID 758 (F): -3.330 -0.292 ----- 2.494 -1.935 0.133 RESID 759 (D): -0.642 0.074 ----- -2.745 -2.584 -0.390 RESID 760 (R): -1.495 -0.274 ----- -0.368 -0.382 -0.506 RESID 761 (D): 1.187 -0.231 ----- -1.498 -1.251 -0.225 RESID 762 (H): -1.755 -0.040 ----- -0.279 -2.526 -0.260 RESID 763 (S): 1.346 -0.009 ----- 0.211 1.154 0.482 RESID 764 (G): 6.680 ----- ----- -0.073 ----- 2.347 RESID 765 (T): -3.441 -0.514 ----- -2.188 1.385 -0.478 RESID 766 (L): 0.233 0.029 ----- -1.268 -1.092 0.413 RESID 767 (G): 0.040 ----- ----- 0.252 ----- -0.232 RESID 768 (P): ----- -0.252 ----- 1.019 -0.123 ----- RESID 769 (E): -2.589 -0.205 ----- 0.699 -0.560 -0.397 RESID 770 (E): 2.752 -0.024 ----- 0.114 1.382 -0.552 RESID 771 (F): -4.907 0.016 ----- -2.054 -0.458 0.131 RESID 772 (K): 1.062 -0.485 ----- 2.295 0.946 0.476 RESID 773 (A): -2.346 -0.138 ----- 1.232 -1.224 -0.262 RESID 774 (C): 1.496 -0.534 ----- -0.639 -1.058 -0.200 RESID 775 (L): 0.599 0.213 ----- 1.557 -0.149 0.764 RESID 776 (I): 2.540 1.546 ----- 1.115 0.742 1.655 RESID 777 (S): 4.328 0.109 ----- 1.440 -0.203 0.416 RESID 778 (L): 1.970 0.050 ----- 0.788 0.051 0.536 RESID 779 (G): 0.109 ----- ----- 0.317 ----- 0.501 RESID 780 (Y): 1.229 -0.381 ----- 3.964 -0.110 0.611 RESID 781 (D): 6.643 -0.057 ----- -0.469 -0.472 -0.278 RESID 782 (I): 9.774 -0.107 ----- -0.088 -2.692 0.387 RESID 783 (G): 7.056 ----- ----- -0.150 ----- -0.023 RESID 784 (N): 1.210 0.205 ----- -0.758 -1.136 -0.074 RESID 785 (D): -2.429 0.030 ----- -0.448 -1.260 0.374 RESID 786 (P): ----- 0.045 ----- 0.836 -0.167 ----- RESID 787 (Q): 0.552 -0.074 ----- 0.982 -0.610 0.033 RESID 788 (G): 4.479 ----- ----- 0.607 ----- 0.224 RESID 789 (E): -0.739 -0.032 ----- 0.355 -0.253 0.003 RESID 790 (A): 0.254 0.034 ----- -0.206 -0.563 0.438 RESID 791 (E): 3.471 0.588 ----- -0.479 -0.383 0.452 RESID 792 (F): -1.437 -0.165 ----- 0.449 -0.078 -0.081 RESID 793 (A): -1.906 0.405 ----- 0.255 -0.320 0.241 RESID 794 (R): 1.906 -0.091 ----- 0.392 -0.118 0.388 RESID 795 (I): 1.143 -0.352 ----- 0.885 -0.098 0.216 RESID 796 (M): 0.809 0.263 ----- -1.582 -1.675 0.467 RESID 797 (S): 1.565 -0.222 ----- 1.428 -0.516 0.187 RESID 798 (I): 4.870 -0.431 ----- 1.131 -0.130 -0.456 RESID 799 (V): -3.527 0.191 ----- 0.971 1.406 -0.041 RESID 800 (D): 0.777 0.144 ----- 1.538 0.182 0.001 RESID 801 (P): ----- 0.012 ----- 0.622 0.055 ----- RESID 802 (N): -0.655 0.047 ----- 0.190 -1.376 0.846 RESID 803 (R): 1.120 -0.443 ----- 0.038 -0.935 -0.361 RESID 804 (L): 6.569 -0.521 ----- 2.134 1.477 2.882 RESID 805 (G): 3.662 ----- ----- -0.858 ----- 2.945 RESID 806 (V): -4.770 0.284 ----- -1.313 1.863 -0.373 RESID 807 (V): -0.029 -0.250 ----- 0.896 1.684 0.159 RESID 808 (T): 0.789 -0.355 ----- 1.570 -0.828 0.542 RESID 809 (F): 3.170 -0.807 ----- 0.396 0.831 0.151 RESID 810 (Q): -0.184 -0.461 ----- 0.871 0.154 1.365 RESID 811 (A): -0.552 -0.021 ----- 1.229 0.432 0.201 RESID 812 (F): 0.892 -0.388 ----- -0.312 0.989 0.020 RESID 813 (I): -0.529 -0.822 ----- 0.709 -0.117 0.578 RESID 814 (D): 2.984 -0.142 ----- 0.186 -0.434 0.374 RESID 815 (F): 0.433 -0.293 ----- 0.584 0.089 0.092 RESID 816 (M): -1.249 -0.315 ----- -1.426 -1.612 0.373 RESID 817 (S): 1.974 -0.191 ----- 0.620 -0.303 -0.175 RESID 818 (R): -0.161 0.072 ----- -0.297 0.882 -0.537 RESID 819 (E): 1.821 -0.023 ----- -1.256 1.479 0.485 RESID 820 (T): 2.137 0.479 ----- -0.391 1.223 0.364 RESID 821 (A): 3.667 0.038 ----- 2.523 -1.862 0.828 RESID 822 (D): 0.370 -0.130 ----- 0.476 -0.975 0.015 RESID 823 (T): 1.543 -0.343 ----- 0.950 -2.617 -0.212 RESID 824 (D): 0.435 0.201 ----- -2.454 0.337 -0.517 RESID 825 (T): 2.915 -0.076 ----- -1.209 1.074 -0.279 RESID 826 (A): -0.051 0.200 ----- -0.608 0.226 0.865 RESID 827 (D): 0.490 0.010 ----- -0.605 -0.444 0.378 RESID 828 (Q): 3.203 -0.124 ----- -0.061 -0.817 0.223 RESID 829 (V): -0.543 -0.185 ----- 0.260 -0.444 0.658 RESID 830 (M): 2.214 0.638 ----- 1.155 1.084 -0.170 RESID 831 (A): -1.837 0.014 ----- -0.268 0.299 0.300 RESID 832 (S): -1.048 0.038 ----- -0.392 -0.153 -0.116 RESID 833 (F): 0.420 -0.398 ----- -0.358 0.707 0.124 RESID 834 (K): -1.267 0.061 ----- 1.303 0.428 0.254 RESID 835 (I): -1.563 0.014 ----- -0.904 -0.166 0.084 RESID 836 (L): 1.464 0.075 ----- 0.030 0.361 -0.435 RESID 837 (A): 0.520 -0.111 ----- -0.253 0.210 0.403 RESID 838 (G): -0.161 ----- ----- 0.188 ----- -0.299 RESID 839 (D): -1.873 -0.370 ----- 0.546 -2.405 0.601 RESID 840 (K): -3.512 -0.199 ----- -0.252 0.798 0.214 RESID 841 (N): -0.082 -0.149 ----- 0.248 0.337 -0.182 RESID 842 (Y): -1.647 0.111 ----- -1.307 -0.622 -0.557 RESID 843 (I): -5.306 0.109 ----- 0.636 -0.136 -0.597 RESID 844 (T): -0.956 0.091 ----- 0.100 0.377 -0.104 RESID 845 (M): -0.646 -0.163 ----- -0.193 0.967 -0.141 RESID 846 (D): -2.280 -0.093 ----- 0.152 -0.175 -0.277 RESID 847 (E): 1.160 -0.220 ----- 0.501 -0.058 0.289 RESID 848 (L): -0.522 -0.256 ----- 1.292 0.407 0.404 RESID 849 (R): -1.431 -0.463 ----- 1.353 0.667 0.414 RESID 850 (R): 0.144 -0.213 ----- 1.174 -0.415 0.333 RESID 851 (E): -3.744 0.023 ----- -1.037 0.451 -0.202 RESID 852 (L): -2.292 -0.373 ----- 0.774 0.301 0.139 RESID 853 (P): ----- -0.112 ----- 1.166 1.316 ----- RESID 854 (P): ----- -0.200 ----- 4.429 -0.849 ----- RESID 855 (D): -4.367 0.030 ----- 0.075 -1.430 0.560 RESID 856 (Q): 2.308 -0.060 ----- -0.936 0.774 -1.110 RESID 857 (A): 0.538 -0.125 ----- 0.253 -0.310 0.761 RESID 858 (E): -4.388 -0.023 ----- 0.068 -0.462 0.178 RESID 859 (Y): -1.855 -0.083 ----- 0.152 0.586 -0.711 RESID 860 (C): -2.138 0.815 ----- 0.048 0.248 0.178 RESID 861 (I): 0.029 -0.294 ----- 0.414 0.976 0.673 RESID 862 (A): -5.587 0.167 ----- -1.813 0.124 -0.945 RESID 863 (R): 1.324 -0.163 ----- -0.587 0.704 -0.191 RESID 864 (M): -1.160 0.171 ----- -1.187 3.220 -0.290 RESID 865 (A): -1.367 -0.730 ----- -0.801 0.347 0.386 RESID 866 (P): ----- -0.029 ----- -0.108 1.525 ----- RESID 867 (Y): -3.463 0.123 ----- 0.606 1.612 -0.007 RESID 868 (T): ----- -0.420 ----- 0.379 -2.931 ----- RESID 869 (G): ----- ----- ----- 0.199 ----- ----- RESID 870 (P): ----- -0.124 ----- 0.783 -0.663 ----- RESID 871 (D): -1.799 -0.134 ----- -0.791 -2.217 0.783 RESID 872 (S): -1.770 -1.182 ----- 2.292 -1.480 0.164 RESID 873 (V): -0.196 0.083 ----- 0.156 -0.034 -1.887 RESID 874 (P): ----- -0.172 ----- 1.329 0.607 ----- RESID 875 (G): 5.875 ----- ----- -0.035 ----- 1.385 RESID 876 (A): -3.640 -1.541 ----- 2.834 -1.287 0.130 RESID 877 (L): 4.690 -0.424 ----- 0.542 -2.275 0.210 RESID 878 (D): -1.735 0.359 ----- -0.261 -0.636 1.012 RESID 879 (Y): 2.919 0.336 ----- -0.791 -0.308 -0.440 RESID 880 (M): 6.551 -0.303 ----- -1.081 -3.418 0.212 RESID 881 (S): -1.735 -0.129 ----- 1.497 0.928 -0.511 RESID 882 (F): 2.816 0.369 ----- 1.617 1.150 -0.022 RESID 883 (S): 3.580 -0.126 ----- -0.233 1.152 -1.008 RESID 884 (T): -8.628 -0.338 ----- -0.165 0.114 -0.411 RESID 885 (A): 2.556 -0.164 ----- 0.379 0.172 0.462 RESID 886 (L): 4.127 0.246 ----- -0.432 1.601 0.820 RESID 887 (Y): 4.085 -0.094 ----- -0.344 0.234 0.486 RESID 888 (G): 5.123 ----- ----- -0.028 ----- -0.113 RESID 889 (E): -1.097 -0.379 ----- 1.177 -1.796 -0.601 RESID 890 (S): -1.197 -0.061 ----- 0.229 0.042 -0.107 RESID 891 (D): -0.375 -0.189 ----- 0.459 0.098 -0.048 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 139 Average Difference: -0.348 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 160 Average Difference: 0.052 +/- 0.353 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: 1.184 ppm Count: 150 Average Difference: -0.257 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 140 Average Difference: 0.118 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 139 Average Difference: -0.186 +/- 0.638 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.092 0.433 RESID 742 (S): CA 58.148 58.148 59.628 -1.480 RESID 742 (S): CB 63.791 63.791 62.797 0.994 RESID 743 (I): N 122.172 122.172 122.721 -0.549 RESID 743 (I): HA 4.362 4.362 4.077 0.285 RESID 743 (I): CA 60.421 60.421 62.103 -1.682 RESID 743 (I): CB 39.166 39.166 38.290 0.876 RESID 743 (I): H 8.132 8.132 8.083 0.049 RESID 744 (S): N 123.144 123.144 120.186 2.958 RESID 744 (S): HA 4.449 4.449 4.558 -0.109 RESID 744 (S): CA 57.463 57.463 56.899 0.564 RESID 744 (S): CB 65.219 65.219 64.961 0.258 RESID 744 (S): H 8.848 8.848 8.495 0.353 RESID 745 (Q): N 121.619 121.619 123.996 -2.377 RESID 745 (Q): HA 3.952 3.952 4.125 -0.173 RESID 745 (Q): CA 58.768 58.768 59.061 -0.293 RESID 745 (Q): CB 28.512 28.512 28.738 -0.226 RESID 745 (Q): H 9.042 9.042 8.975 0.067 RESID 746 (E): N 118.648 118.648 119.290 -0.642 RESID 746 (E): HA 4.004 4.004 4.146 -0.142 RESID 746 (E): CA 60.223 60.223 58.875 1.348 RESID 746 (E): CB 28.854 28.854 29.598 -0.744 RESID 746 (E): H 8.721 8.721 7.705 1.016 RESID 747 (Q): N 120.463 120.463 120.171 0.292 RESID 747 (Q): HA 3.766 3.766 4.395 -0.629 RESID 747 (Q): CA 58.306 58.306 58.817 -0.511 RESID 747 (Q): CB 28.948 28.948 28.192 0.756 RESID 747 (Q): H 7.838 7.838 8.437 -0.599 RESID 748 (M): N 119.252 119.252 115.466 3.786 RESID 748 (M): HA 4.200 4.200 4.438 -0.238 RESID 748 (M): CA 58.096 58.096 59.211 -1.115 RESID 748 (M): CB 30.900 30.900 32.309 -1.409 RESID 748 (M): H 8.473 8.473 8.240 0.233 RESID 749 (N): N 117.740 117.740 118.671 -0.931 RESID 749 (N): HA 4.474 4.474 4.502 -0.028 RESID 749 (N): CA 55.795 55.795 55.821 -0.026 RESID 749 (N): CB 37.413 37.413 38.708 -1.295 RESID 749 (N): H 8.334 8.334 7.675 0.659 RESID 750 (E): N 122.848 122.848 119.374 3.474 RESID 750 (E): HA 4.204 4.204 4.107 0.097 RESID 750 (E): CA 59.341 59.341 58.478 0.863 RESID 750 (E): CB 29.184 29.184 29.586 -0.402 RESID 750 (E): H 7.838 7.838 8.374 -0.536 RESID 751 (F): N 120.177 120.177 122.980 -2.803 RESID 751 (F): HA 5.021 5.021 4.332 0.689 RESID 751 (F): CA 58.353 58.353 59.557 -1.204 RESID 751 (F): CB 37.797 37.797 39.354 -1.557 RESID 751 (F): H 8.785 8.785 8.582 0.203 RESID 752 (R): N 120.528 120.528 119.874 0.654 RESID 752 (R): HA 4.160 4.160 3.822 0.338 RESID 752 (R): CA 59.704 59.704 58.369 1.335 RESID 752 (R): CB 29.968 29.968 28.622 1.346 RESID 752 (R): H 9.016 9.016 8.082 0.934 RESID 753 (A): N 121.112 121.112 122.559 -1.447 RESID 753 (A): HA 4.245 4.245 4.406 -0.161 RESID 753 (A): CA 55.331 55.331 54.517 0.814 RESID 753 (A): CB 17.823 17.823 17.776 0.047 RESID 753 (A): H 8.100 8.100 7.725 0.375 RESID 754 (S): N 115.589 115.589 115.151 0.438 RESID 754 (S): HA 4.452 4.452 4.293 0.159 RESID 754 (S): CA 62.675 62.675 59.888 2.787 RESID 754 (S): CB 63.359 63.359 62.808 0.551 RESID 754 (S): H 8.391 8.391 7.972 0.419 RESID 755 (F): N 121.886 121.886 119.064 2.822 RESID 755 (F): HA 3.642 3.642 3.993 -0.351 RESID 755 (F): CA 61.964 61.964 58.961 3.003 RESID 755 (F): CB 39.822 39.822 38.441 1.381 RESID 755 (F): H 8.675 8.675 7.801 0.874 RESID 756 (N): N 113.618 113.618 113.880 -0.262 RESID 756 (N): HA 4.427 4.427 4.091 0.336 RESID 756 (N): CA 55.611 55.611 52.939 2.672 RESID 756 (N): CB 37.838 37.838 38.740 -0.902 RESID 756 (N): H 8.593 8.593 7.637 0.956 RESID 757 (H): N 119.679 119.679 120.104 -0.425 RESID 757 (H): HA 4.079 4.079 4.271 -0.192 RESID 757 (H): CA 59.344 59.344 58.615 0.729 RESID 757 (H): CB 29.889 29.889 30.211 -0.322 RESID 757 (H): H 8.139 8.139 7.310 0.829 RESID 758 (F): N 113.051 113.051 115.946 -2.895 RESID 758 (F): HA 4.061 4.061 4.386 -0.325 RESID 758 (F): CA 60.697 60.697 58.312 2.385 RESID 758 (F): CB 38.735 38.735 40.393 -1.658 RESID 758 (F): H 7.585 7.585 7.496 0.089 RESID 759 (D): N 120.916 120.916 121.083 -0.167 RESID 759 (D): HA 4.509 4.509 4.451 0.058 RESID 759 (D): CA 52.171 52.171 54.952 -2.780 RESID 759 (D): CB 38.009 38.009 40.461 -2.452 RESID 759 (D): H 7.423 7.423 7.776 -0.353 RESID 760 (R): N 124.819 124.819 127.256 -2.437 RESID 760 (R): HA 3.768 3.768 4.078 -0.310 RESID 760 (R): CA 58.275 58.275 58.567 -0.292 RESID 760 (R): CB 30.249 30.249 30.732 -0.483 RESID 760 (R): H 7.781 7.781 8.337 -0.556 RESID 761 (D): N 113.673 113.673 112.778 0.895 RESID 761 (D): HA 4.483 4.483 4.736 -0.253 RESID 761 (D): CA 51.977 51.977 53.392 -1.415 RESID 761 (D): CB 39.522 39.522 41.199 -1.677 RESID 761 (D): H 7.821 7.821 8.183 -0.362 RESID 762 (H): N 114.966 114.966 117.664 -2.698 RESID 762 (H): HA 4.161 4.161 4.268 -0.107 RESID 762 (H): CA 56.618 56.618 56.924 -0.306 RESID 762 (H): CB 26.380 26.380 28.739 -2.359 RESID 762 (H): H 7.744 7.744 8.110 -0.366 RESID 763 (S): N 115.077 115.077 113.725 1.352 RESID 763 (S): HA 4.336 4.336 4.435 -0.099 RESID 763 (S): CA 59.860 59.860 59.253 0.607 RESID 763 (S): CB 65.192 65.192 64.452 0.740 RESID 763 (S): H 8.726 8.726 8.084 0.642 RESID 764 (G): N 116.915 116.915 110.423 6.492 RESID 764 (G): CA 45.449 45.449 45.648 -0.198 RESID 764 (G): H 11.017 11.017 8.714 2.303 RESID 765 (T): N 107.334 107.334 110.748 -3.414 RESID 765 (T): HA 4.829 4.829 5.228 -0.399 RESID 765 (T): CA 58.759 58.759 60.977 -2.218 RESID 765 (T): CB 73.383 73.383 71.920 1.463 RESID 765 (T): H 7.693 7.693 8.148 -0.455 RESID 766 (L): N 124.664 124.664 124.651 0.013 RESID 766 (L): HA 4.900 4.900 4.840 0.060 RESID 766 (L): CA 52.339 52.339 53.626 -1.287 RESID 766 (L): CB 42.339 42.339 43.179 -0.840 RESID 766 (L): H 9.209 9.209 8.825 0.384 RESID 767 (G): N 112.024 112.024 112.147 -0.123 RESID 767 (G): CA 44.123 44.123 43.792 0.331 RESID 767 (G): H 8.910 8.910 9.142 -0.232 RESID 768 (P): HA 4.318 4.318 4.544 -0.226 RESID 768 (P): CA 67.127 67.127 66.227 0.900 RESID 768 (P): CB 32.029 32.029 32.063 -0.034 RESID 769 (E): N 115.246 115.246 118.979 -3.733 RESID 769 (E): HA 3.971 3.971 4.163 -0.192 RESID 769 (E): CA 59.621 59.621 59.078 0.543 RESID 769 (E): CB 28.628 28.628 28.379 0.249 RESID 769 (E): H 8.622 8.622 8.985 -0.363 RESID 770 (E): N 121.127 121.127 119.138 1.989 RESID 770 (E): HA 4.272 4.272 4.243 0.029 RESID 770 (E): CA 58.497 58.497 58.812 -0.315 RESID 770 (E): CB 31.372 31.372 29.999 1.373 RESID 770 (E): H 7.493 7.493 7.775 -0.282 RESID 771 (F): N 117.688 117.688 122.228 -4.540 RESID 771 (F): HA 4.355 4.355 4.280 0.075 RESID 771 (F): CA 58.625 58.625 60.545 -1.920 RESID 771 (F): CB 38.810 38.810 39.472 -0.662 RESID 771 (F): H 9.110 9.110 8.988 0.122 RESID 772 (K): N 119.789 119.789 118.556 1.233 RESID 772 (K): HA 3.313 3.313 3.651 -0.338 RESID 772 (K): CA 60.672 60.672 58.258 2.414 RESID 772 (K): CB 31.979 31.979 30.838 1.141 RESID 772 (K): H 8.594 8.594 8.112 0.482 RESID 773 (A): N 118.461 118.461 120.774 -2.313 RESID 773 (A): HA 3.881 3.881 4.035 -0.154 RESID 773 (A): CA 55.013 55.013 53.757 1.256 RESID 773 (A): CB 17.629 17.629 18.867 -1.238 RESID 773 (A): H 7.231 7.231 7.452 -0.221 RESID 774 (C): N 120.913 120.913 119.225 1.688 RESID 774 (C): HA 2.435 2.435 3.005 -0.570 RESID 774 (C): CA 61.174 61.174 62.081 -0.907 RESID 774 (C): CB 26.215 26.215 27.221 -1.006 RESID 774 (C): H 7.498 7.498 7.668 -0.170 RESID 775 (L): N 119.201 119.201 118.583 0.618 RESID 775 (L): HA 3.766 3.766 3.555 0.211 RESID 775 (L): CA 57.932 57.932 56.398 1.534 RESID 775 (L): CB 40.950 40.950 41.078 -0.128 RESID 775 (L): H 8.372 8.372 7.541 0.831 RESID 776 (I): N 121.051 121.051 117.873 3.178 RESID 776 (I): HA 4.090 4.090 2.485 1.605 RESID 776 (I): CA 65.244 65.244 64.318 0.926 RESID 776 (I): CB 37.991 37.991 37.195 0.796 RESID 776 (I): H 8.358 8.358 6.745 1.613 RESID 777 (S): N 119.109 119.109 114.290 4.819 RESID 777 (S): HA 4.291 4.291 4.202 0.089 RESID 777 (S): CA 61.725 61.725 60.240 1.485 RESID 777 (S): CB 62.995 62.995 62.634 0.361 RESID 777 (S): H 7.822 7.822 7.282 0.540 RESID 778 (L): N 121.208 121.208 117.710 3.498 RESID 778 (L): HA 4.506 4.506 4.415 0.091 RESID 778 (L): CA 54.999 54.999 53.423 1.575 RESID 778 (L): CB 42.670 42.670 42.213 0.457 RESID 778 (L): H 7.671 7.671 7.158 0.513 RESID 779 (G): N 106.232 106.232 107.448 -1.216 RESID 779 (G): CA 45.287 45.287 45.322 -0.035 RESID 779 (G): H 7.897 7.897 7.271 0.626 RESID 780 (Y): N 120.772 120.772 116.671 4.101 RESID 780 (Y): HA 4.142 4.142 4.538 -0.396 RESID 780 (Y): CA 59.231 59.231 54.912 4.319 RESID 780 (Y): CB 38.341 38.341 38.509 -0.168 RESID 780 (Y): H 8.072 8.072 7.304 0.768 RESID 781 (D): N 124.304 124.304 119.634 4.670 RESID 781 (D): HA 4.665 4.665 4.681 -0.016 RESID 781 (D): CA 53.148 53.148 53.931 -0.783 RESID 781 (D): CB 39.804 39.804 40.562 -0.757 RESID 781 (D): H 8.862 8.862 9.220 -0.358 RESID 782 (I): N 122.271 122.271 112.425 9.846 RESID 782 (I): HA 4.341 4.341 4.419 -0.078 RESID 782 (I): CA 58.992 58.992 58.675 0.317 RESID 782 (I): CB 37.907 37.907 40.636 -2.729 RESID 782 (I): H 7.344 7.344 7.064 0.280 RESID 783 (G): N 112.322 112.322 106.815 5.507 RESID 783 (G): CA 44.523 44.523 44.461 0.062 RESID 783 (G): H 8.122 8.122 8.042 0.080 RESID 784 (N): N 118.727 118.727 120.258 -1.531 RESID 784 (N): HA 4.882 4.882 4.692 0.190 RESID 784 (N): CA 52.098 52.098 52.526 -0.428 RESID 784 (N): CB 37.424 37.424 38.211 -0.787 RESID 784 (N): H 8.452 8.452 8.698 -0.246 RESID 785 (D): N 119.826 119.826 120.372 -0.546 RESID 785 (D): HA 4.778 4.778 5.032 -0.254 RESID 785 (D): CA 52.164 52.164 51.719 0.445 RESID 785 (D): CB 39.657 39.657 42.441 -2.784 RESID 785 (D): H 8.145 8.145 7.930 0.215 RESID 786 (P): HA 4.271 4.271 4.291 -0.020 RESID 786 (P): CA 66.265 66.265 65.450 0.815 RESID 786 (P): CB 32.011 32.011 31.915 0.096 RESID 787 (Q): N 118.097 118.097 117.486 0.611 RESID 787 (Q): HA 4.141 4.141 4.202 -0.061 RESID 787 (Q): CA 59.115 59.115 58.120 0.995 RESID 787 (Q): CB 27.732 27.732 27.716 0.016 RESID 787 (Q): H 8.409 8.409 8.329 0.080 RESID 788 (G): N 113.421 113.421 108.235 5.186 RESID 788 (G): CA 47.317 47.317 46.409 0.908 RESID 788 (G): H 8.644 8.644 8.394 0.250 RESID 789 (E): N 121.223 121.223 121.352 -0.129 RESID 789 (E): HA 4.148 4.148 4.220 -0.072 RESID 789 (E): CA 59.344 59.344 59.546 -0.202 RESID 789 (E): CB 29.435 29.435 29.446 -0.011 RESID 789 (E): H 8.514 8.514 8.527 -0.013 RESID 790 (A): N 122.879 122.879 122.349 0.530 RESID 790 (A): HA 4.247 4.247 4.205 0.042 RESID 790 (A): CA 54.907 54.907 55.104 -0.197 RESID 790 (A): CB 17.780 17.780 18.422 -0.642 RESID 790 (A): H 8.024 8.024 7.510 0.514 RESID 791 (E): N 122.622 122.622 119.215 3.407 RESID 791 (E): HA 4.687 4.687 4.106 0.581 RESID 791 (E): CA 58.134 58.134 58.569 -0.435 RESID 791 (E): CB 29.061 29.061 29.432 -0.371 RESID 791 (E): H 8.280 8.280 7.718 0.562 RESID 792 (F): N 119.949 119.949 121.159 -1.210 RESID 792 (F): HA 4.038 4.038 4.198 -0.160 RESID 792 (F): CA 61.812 61.812 61.347 0.465 RESID 792 (F): CB 38.598 38.598 38.511 0.087 RESID 792 (F): H 8.722 8.722 8.757 -0.035 RESID 793 (A): N 119.652 119.652 121.107 -1.455 RESID 793 (A): HA 3.854 3.854 3.257 0.597 RESID 793 (A): CA 54.902 54.902 54.409 0.493 RESID 793 (A): CB 17.628 17.628 17.867 -0.239 RESID 793 (A): H 8.163 8.163 7.695 0.468 RESID 794 (R): N 121.092 121.092 119.414 1.678 RESID 794 (R): HA 3.910 3.910 3.994 -0.084 RESID 794 (R): CA 59.471 59.471 59.151 0.320 RESID 794 (R): CB 30.092 30.092 30.235 -0.143 RESID 794 (R): H 8.034 8.034 7.729 0.305 RESID 795 (I): N 121.394 121.394 120.771 0.623 RESID 795 (I): HA 3.388 3.388 3.746 -0.358 RESID 795 (I): CA 65.848 65.848 65.131 0.717 RESID 795 (I): CB 38.209 38.209 38.281 -0.072 RESID 795 (I): H 8.049 8.049 8.228 -0.179 RESID 796 (M): N 119.012 119.012 118.367 0.645 RESID 796 (M): HA 4.155 4.155 3.919 0.236 RESID 796 (M): CA 56.470 56.470 58.250 -1.780 RESID 796 (M): CB 29.892 29.892 31.660 -1.768 RESID 796 (M): H 8.589 8.589 8.142 0.447 RESID 797 (S): N 114.132 114.132 112.879 1.253 RESID 797 (S): HA 4.097 4.097 4.262 -0.165 RESID 797 (S): CA 61.231 61.231 60.013 1.218 RESID 797 (S): CB 62.895 62.895 63.427 -0.532 RESID 797 (S): H 7.732 7.732 7.521 0.211 RESID 798 (I): N 120.873 120.873 116.966 3.907 RESID 798 (I): HA 3.818 3.818 4.097 -0.279 RESID 798 (I): CA 63.875 63.875 63.152 0.723 RESID 798 (I): CB 38.863 38.863 38.689 0.174 RESID 798 (I): H 7.352 7.352 7.652 -0.300 RESID 799 (V): N 110.552 110.552 112.651 -2.099 RESID 799 (V): HA 4.243 4.243 4.084 0.159 RESID 799 (V): CA 62.616 62.616 61.034 1.582 RESID 799 (V): CB 32.416 32.416 31.319 1.097 RESID 799 (V): H 7.648 7.648 7.687 -0.039 RESID 800 (D): N 119.435 119.435 120.628 -1.193 RESID 800 (D): HA 5.225 5.225 5.085 0.140 RESID 800 (D): CA 51.715 51.715 50.092 1.623 RESID 800 (D): CB 41.086 41.086 41.752 -0.666 RESID 800 (D): H 8.074 8.074 7.488 0.586 RESID 801 (P): HA 4.331 4.331 4.394 -0.063 RESID 801 (P): CA 64.819 64.819 63.822 0.997 RESID 801 (P): CB 31.689 31.689 31.992 -0.303 RESID 802 (N): N 115.164 115.164 116.614 -1.450 RESID 802 (N): HA 4.760 4.760 4.739 0.021 RESID 802 (N): CA 52.998 52.998 52.904 0.095 RESID 802 (N): CB 37.952 37.952 39.698 -1.746 RESID 802 (N): H 8.949 8.949 7.680 1.269 RESID 803 (R): N 117.446 117.446 115.773 1.673 RESID 803 (R): HA 3.830 3.830 4.109 -0.279 RESID 803 (R): CA 56.888 56.888 56.945 -0.057 RESID 803 (R): CB 26.354 26.354 27.188 -0.834 RESID 803 (R): H 7.958 7.958 7.906 0.052 RESID 804 (L): N 123.307 123.307 116.686 6.621 RESID 804 (L): HA 4.156 4.156 4.704 -0.548 RESID 804 (L): CA 56.373 56.373 54.488 1.885 RESID 804 (L): CB 42.930 42.930 42.099 0.831 RESID 804 (L): H 10.591 10.591 8.088 2.503 RESID 805 (G): N 110.516 110.516 107.865 2.651 RESID 805 (G): CA 44.944 44.944 45.620 -0.676 RESID 805 (G): H 11.001 11.001 8.940 2.061 RESID 806 (V): N 109.840 109.840 114.811 -4.971 RESID 806 (V): HA 4.571 4.571 4.336 0.235 RESID 806 (V): CA 58.566 58.566 59.356 -0.790 RESID 806 (V): CB 36.853 36.853 35.108 1.745 RESID 806 (V): H 6.831 6.831 7.044 -0.213 RESID 807 (V): N 122.184 122.184 122.451 -0.267 RESID 807 (V): HA 4.167 4.167 4.328 -0.161 RESID 807 (V): CA 61.644 61.644 60.773 0.871 RESID 807 (V): CB 32.383 32.383 32.219 0.164 RESID 807 (V): H 9.007 9.007 8.742 0.265 RESID 808 (T): N 117.391 117.391 118.371 -0.980 RESID 808 (T): HA 4.593 4.593 4.666 -0.073 RESID 808 (T): CA 60.615 60.615 58.938 1.677 RESID 808 (T): CB 70.695 70.695 71.530 -0.835 RESID 808 (T): H 7.925 7.925 7.625 0.300 RESID 809 (F): N 122.236 122.236 119.481 2.755 RESID 809 (F): HA 3.640 3.640 4.429 -0.789 RESID 809 (F): CA 61.749 61.749 61.252 0.497 RESID 809 (F): CB 38.177 38.177 37.504 0.673 RESID 809 (F): H 9.349 9.349 8.316 1.033 RESID 810 (Q): N 116.788 116.788 116.453 0.335 RESID 810 (Q): HA 3.598 3.598 4.210 -0.612 RESID 810 (Q): CA 58.582 58.582 57.705 0.877 RESID 810 (Q): CB 28.199 28.199 28.579 -0.380 RESID 810 (Q): H 8.572 8.572 7.739 0.833 RESID 811 (A): N 121.208 121.208 121.761 -0.553 RESID 811 (A): HA 4.119 4.119 4.224 -0.105 RESID 811 (A): CA 54.911 54.911 53.658 1.253 RESID 811 (A): CB 19.265 19.265 19.082 0.182 RESID 811 (A): H 7.667 7.667 7.677 -0.010 RESID 812 (F): N 119.805 119.805 118.861 0.944 RESID 812 (F): HA 3.980 3.980 4.365 -0.385 RESID 812 (F): CA 61.740 61.740 62.061 -0.321 RESID 812 (F): CB 39.670 39.670 38.650 1.020 RESID 812 (F): H 8.400 8.400 8.315 0.085 RESID 813 (I): N 118.098 118.098 118.795 -0.697 RESID 813 (I): HA 3.146 3.146 4.018 -0.872 RESID 813 (I): CA 63.299 63.299 62.530 0.769 RESID 813 (I): CB 36.202 36.202 36.381 -0.179 RESID 813 (I): H 8.364 8.364 7.863 0.501 RESID 814 (D): N 123.528 123.528 120.520 3.008 RESID 814 (D): HA 4.196 4.196 4.376 -0.180 RESID 814 (D): CA 57.680 57.680 57.404 0.276 RESID 814 (D): CB 40.236 40.236 40.703 -0.467 RESID 814 (D): H 8.221 8.221 7.873 0.348 RESID 815 (F): N 120.584 120.584 120.256 0.328 RESID 815 (F): HA 4.129 4.129 4.431 -0.302 RESID 815 (F): CA 61.084 61.084 60.663 0.421 RESID 815 (F): CB 39.698 39.698 39.657 0.041 RESID 815 (F): H 7.887 7.887 7.780 0.107 RESID 816 (M): N 116.960 116.960 118.530 -1.570 RESID 816 (M): HA 3.782 3.782 4.130 -0.348 RESID 816 (M): CA 55.662 55.662 57.047 -1.385 RESID 816 (M): CB 30.033 30.033 31.710 -1.677 RESID 816 (M): H 8.372 8.372 8.106 0.266 RESID 817 (S): N 114.277 114.277 112.104 2.173 RESID 817 (S): HA 4.194 4.194 4.396 -0.202 RESID 817 (S): CA 60.521 60.521 60.010 0.511 RESID 817 (S): CB 63.185 63.185 63.529 -0.344 RESID 817 (S): H 8.074 8.074 8.292 -0.218 RESID 818 (R): N 121.493 121.493 121.844 -0.351 RESID 818 (R): HA 4.124 4.124 4.101 0.023 RESID 818 (R): CA 57.684 57.684 57.820 -0.136 RESID 818 (R): CB 30.315 30.315 29.593 0.722 RESID 818 (R): H 7.288 7.288 7.814 -0.526 RESID 819 (E): N 119.737 119.737 117.829 1.908 RESID 819 (E): HA 4.101 4.101 4.093 0.008 RESID 819 (E): CA 57.066 57.066 58.732 -1.666 RESID 819 (E): CB 30.491 30.491 29.326 1.165 RESID 819 (E): H 8.045 8.045 7.791 0.254 RESID 820 (T): N 112.128 112.128 110.236 1.892 RESID 820 (T): HA 4.280 4.280 4.112 0.168 RESID 820 (T): CA 62.055 62.055 63.083 -1.028 RESID 820 (T): CB 69.828 69.828 68.698 1.131 RESID 820 (T): H 7.760 7.760 7.413 0.347 RESID 821 (A): N 126.098 126.098 125.048 1.050 RESID 821 (A): HA 4.284 4.284 4.303 -0.019 RESID 821 (A): CA 52.726 52.726 51.258 1.468 RESID 821 (A): CB 19.304 19.304 20.296 -0.992 RESID 821 (A): H 7.957 7.957 7.415 0.542 RESID 822 (D): N 119.904 119.904 121.383 -1.479 RESID 822 (D): HA 4.613 4.613 4.517 0.096 RESID 822 (D): CA 54.335 54.335 54.638 -0.303 RESID 822 (D): CB 41.032 41.032 41.460 -0.428 RESID 822 (D): H 8.352 8.352 8.379 -0.027 RESID 823 (T): N 114.142 114.142 117.552 -3.410 RESID 823 (T): HA 4.278 4.278 4.622 -0.344 RESID 823 (T): CA 62.117 62.117 60.842 1.275 RESID 823 (T): CB 69.584 69.584 71.672 -2.088 RESID 823 (T): H 8.079 8.079 8.427 -0.348 RESID 824 (D): N 123.261 123.261 123.565 -0.304 RESID 824 (D): HA 4.657 4.657 4.470 0.187 RESID 824 (D): CA 54.786 54.786 57.217 -2.431 RESID 824 (D): CB 41.085 41.085 41.054 0.031 RESID 824 (D): H 8.431 8.431 8.957 -0.526 RESID 825 (T): N 114.932 114.932 113.735 1.197 RESID 825 (T): HA 4.161 4.161 4.237 -0.076 RESID 825 (T): CA 63.109 63.109 64.314 -1.205 RESID 825 (T): CB 69.455 69.455 68.740 0.715 RESID 825 (T): H 8.155 8.155 8.574 -0.419 RESID 826 (A): N 124.961 124.961 124.498 0.463 RESID 826 (A): HA 4.160 4.160 4.170 -0.010 RESID 826 (A): CA 54.392 54.392 54.239 0.153 RESID 826 (A): CB 18.610 18.610 18.463 0.147 RESID 826 (A): H 8.379 8.379 7.462 0.917 RESID 827 (D): N 117.765 117.765 118.341 -0.576 RESID 827 (D): HA 4.425 4.425 4.355 0.070 RESID 827 (D): CA 56.051 56.051 57.343 -1.292 RESID 827 (D): CB 40.559 40.559 41.095 -0.536 RESID 827 (D): H 8.250 8.250 7.908 0.342 RESID 828 (Q): N 120.523 120.523 117.938 2.585 RESID 828 (Q): HA 4.091 4.091 4.062 0.029 RESID 828 (Q): CA 57.814 57.814 58.178 -0.364 RESID 828 (Q): CB 28.549 28.549 28.706 -0.157 RESID 828 (Q): H 8.076 8.076 7.673 0.403 RESID 829 (V): N 120.970 120.970 119.425 1.545 RESID 829 (V): HA 3.525 3.525 3.832 -0.307 RESID 829 (V): CA 65.194 65.194 64.478 0.716 RESID 829 (V): CB 31.541 31.541 32.072 -0.531 RESID 829 (V): H 8.051 8.051 7.280 0.771 RESID 830 (M): N 119.572 119.572 119.018 0.554 RESID 830 (M): HA 4.006 4.006 4.054 -0.048 RESID 830 (M): CA 57.977 57.977 57.910 0.067 RESID 830 (M): CB 31.995 31.995 32.081 -0.086 RESID 830 (M): H 8.110 8.110 8.444 -0.334 RESID 831 (A): N 121.059 121.059 121.839 -0.780 RESID 831 (A): HA 4.045 4.045 3.282 0.763 RESID 831 (A): CA 54.501 54.501 54.022 0.479 RESID 831 (A): CB 18.067 18.067 17.434 0.633 RESID 831 (A): H 7.836 7.836 7.601 0.235 RESID 832 (S): N 114.256 114.256 115.790 -1.534 RESID 832 (S): HA 4.141 4.141 3.958 0.183 RESID 832 (S): CA 60.845 60.845 61.198 -0.353 RESID 832 (S): CB 62.613 62.613 62.852 -0.240 RESID 832 (S): H 7.714 7.714 7.425 0.289 RESID 833 (F): N 121.847 121.847 119.364 2.483 RESID 833 (F): HA 3.823 3.823 4.211 -0.388 RESID 833 (F): CA 58.627 58.627 57.736 0.891 RESID 833 (F): CB 38.127 38.127 37.325 0.802 RESID 833 (F): H 7.740 7.740 7.761 -0.021 RESID 834 (K): N 118.759 118.759 120.380 -1.621 RESID 834 (K): HA 3.589 3.589 3.730 -0.141 RESID 834 (K): CA 59.384 59.384 58.123 1.261 RESID 834 (K): CB 32.143 32.143 32.023 0.120 RESID 834 (K): H 7.843 7.843 7.909 -0.066 RESID 835 (I): N 118.537 118.537 119.643 -1.106 RESID 835 (I): HA 3.736 3.736 3.732 0.004 RESID 835 (I): CA 63.714 63.714 64.676 -0.962 RESID 835 (I): CB 37.825 37.825 37.933 -0.108 RESID 835 (I): H 7.315 7.315 7.131 0.184 RESID 836 (L): N 121.201 121.201 119.132 2.069 RESID 836 (L): HA 3.955 3.955 3.902 0.053 RESID 836 (L): CA 57.074 57.074 57.301 -0.227 RESID 836 (L): CB 42.415 42.415 41.976 0.439 RESID 836 (L): H 7.625 7.625 8.029 -0.404 RESID 837 (A): N 119.184 119.184 118.279 0.905 RESID 837 (A): HA 3.895 3.895 3.898 -0.003 RESID 837 (A): CA 53.301 53.301 53.760 -0.459 RESID 837 (A): CB 19.338 19.338 19.076 0.262 RESID 837 (A): H 8.099 8.099 7.496 0.603 RESID 838 (G): N 107.030 107.030 106.742 0.288 RESID 838 (G): CA 46.918 46.918 46.561 0.357 RESID 838 (G): H 7.676 7.676 8.175 -0.499 RESID 839 (D): N 122.291 122.291 124.366 -2.075 RESID 839 (D): HA 4.477 4.477 4.898 -0.421 RESID 839 (D): CA 54.511 54.511 53.392 1.119 RESID 839 (D): CB 40.181 40.181 41.694 -1.513 RESID 839 (D): H 8.704 8.704 8.048 0.656 RESID 840 (K): N 117.582 117.582 120.392 -2.810 RESID 840 (K): HA 4.301 4.301 4.572 -0.271 RESID 840 (K): CA 55.780 55.780 55.801 -0.021 RESID 840 (K): CB 33.710 33.710 33.484 0.226 RESID 840 (K): H 7.583 7.583 7.518 0.065 RESID 841 (N): N 116.678 116.678 116.517 0.161 RESID 841 (N): HA 4.611 4.611 4.573 0.038 RESID 841 (N): CA 53.466 53.466 54.035 -0.570 RESID 841 (N): CB 39.155 39.155 39.059 0.096 RESID 841 (N): H 8.693 8.693 9.007 -0.314 RESID 842 (Y): N 112.236 112.236 114.130 -1.894 RESID 842 (Y): HA 4.986 4.986 4.867 0.119 RESID 842 (Y): CA 54.918 54.918 56.210 -1.292 RESID 842 (Y): CB 40.595 40.595 40.269 0.326 RESID 842 (Y): H 6.637 6.637 7.322 -0.685 RESID 843 (I): N 115.475 115.475 120.588 -5.113 RESID 843 (I): HA 4.792 4.792 4.699 0.093 RESID 843 (I): CA 58.957 58.957 58.005 0.952 RESID 843 (I): CB 43.009 43.009 42.992 0.016 RESID 843 (I): H 8.630 8.630 9.138 -0.508 RESID 844 (T): N 117.169 117.169 117.036 0.133 RESID 844 (T): HA 5.370 5.370 5.315 0.055 RESID 844 (T): CA 60.177 60.177 60.164 0.013 RESID 844 (T): CB 71.088 71.088 71.051 0.037 RESID 844 (T): H 9.330 9.330 9.124 0.206 RESID 845 (M): N 119.860 119.860 120.769 -0.909 RESID 845 (M): HA 3.824 3.824 4.063 -0.239 RESID 845 (M): CA 60.321 60.321 60.424 -0.103 RESID 845 (M): CB 33.030 33.030 32.407 0.623 RESID 845 (M): H 8.556 8.556 8.837 -0.281 RESID 846 (D): N 116.363 116.363 118.646 -2.283 RESID 846 (D): HA 4.280 4.280 4.410 -0.130 RESID 846 (D): CA 57.404 57.404 57.254 0.150 RESID 846 (D): CB 40.584 40.584 40.317 0.267 RESID 846 (D): H 8.377 8.377 8.669 -0.292 RESID 847 (E): N 120.577 120.577 118.481 2.096 RESID 847 (E): HA 3.854 3.854 4.120 -0.266 RESID 847 (E): CA 59.657 59.657 58.843 0.814 RESID 847 (E): CB 29.660 29.660 30.061 -0.402 RESID 847 (E): H 7.855 7.855 7.665 0.190 RESID 848 (L): N 118.714 118.714 119.570 -0.856 RESID 848 (L): HA 3.822 3.822 4.071 -0.249 RESID 848 (L): CA 58.725 58.725 57.730 0.995 RESID 848 (L): CB 42.457 42.457 42.027 0.430 RESID 848 (L): H 7.849 7.849 7.652 0.197 RESID 849 (R): N 113.972 113.972 115.737 -1.765 RESID 849 (R): HA 3.924 3.924 4.443 -0.519 RESID 849 (R): CA 58.595 58.595 57.615 0.980 RESID 849 (R): CB 30.100 30.100 29.630 0.470 RESID 849 (R): H 8.053 8.053 8.015 0.038 RESID 850 (R): N 118.178 118.178 119.067 -0.889 RESID 850 (R): HA 4.193 4.193 4.337 -0.144 RESID 850 (R): CA 58.245 58.245 57.975 0.270 RESID 850 (R): CB 31.120 31.120 31.194 -0.074 RESID 850 (R): H 7.743 7.743 7.686 0.057 RESID 851 (E): N 115.518 115.518 118.232 -2.714 RESID 851 (E): HA 4.350 4.350 4.258 0.092 RESID 851 (E): CA 56.886 56.886 58.039 -1.153 RESID 851 (E): CB 31.590 31.590 30.646 0.944 RESID 851 (E): H 7.596 7.596 7.772 -0.176 RESID 852 (L): N 119.148 119.148 121.914 -2.766 RESID 852 (L): HA 4.894 4.894 5.123 -0.230 RESID 852 (L): CA 52.174 52.174 50.800 1.373 RESID 852 (L): CB 42.469 42.469 42.248 0.221 RESID 852 (L): H 7.890 7.890 7.838 0.052 RESID 853 (P): HA 4.347 4.347 4.572 -0.225 RESID 853 (P): CA 65.119 65.119 63.663 1.456 RESID 853 (P): CB 31.631 31.631 30.781 0.850 RESID 854 (P): HA 4.270 4.270 4.495 -0.225 RESID 854 (P): CA 66.336 66.336 61.849 4.487 RESID 854 (P): CB 32.256 32.256 33.322 -1.066 RESID 855 (D): N 114.865 114.865 119.339 -4.474 RESID 855 (D): HA 4.349 4.349 4.465 -0.116 RESID 855 (D): CA 56.913 56.913 57.126 -0.213 RESID 855 (D): CB 39.244 39.244 40.614 -1.370 RESID 855 (D): H 8.801 8.801 8.246 0.555 RESID 856 (Q): N 121.465 121.465 118.166 3.299 RESID 856 (Q): HA 4.199 4.199 4.226 -0.027 RESID 856 (Q): CA 58.317 58.317 58.980 -0.663 RESID 856 (Q): CB 29.247 29.247 28.187 1.060 RESID 856 (Q): H 7.472 7.472 8.611 -1.139 RESID 857 (A): N 122.805 122.805 122.338 0.467 RESID 857 (A): HA 3.799 3.799 4.015 -0.216 RESID 857 (A): CA 56.303 56.303 55.583 0.720 RESID 857 (A): CB 17.944 17.944 18.467 -0.523 RESID 857 (A): H 8.882 8.882 8.176 0.706 RESID 858 (E): N 114.094 114.094 118.675 -4.581 RESID 858 (E): HA 4.024 4.024 3.990 0.034 RESID 858 (E): CA 58.682 58.682 58.621 0.061 RESID 858 (E): CB 28.639 28.639 29.277 -0.638 RESID 858 (E): H 8.155 8.155 8.115 0.040 RESID 859 (Y): N 120.665 120.665 122.437 -1.772 RESID 859 (Y): HA 4.084 4.084 4.178 -0.094 RESID 859 (Y): CA 61.006 61.006 60.765 0.241 RESID 859 (Y): CB 38.687 38.687 38.140 0.547 RESID 859 (Y): H 7.708 7.708 8.480 -0.772 RESID 860 (C): N 115.812 115.812 117.019 -1.207 RESID 860 (C): HA 4.158 4.158 3.474 0.684 RESID 860 (C): CA 64.254 64.254 63.775 0.479 RESID 860 (C): CB 27.304 27.304 26.967 0.337 RESID 860 (C): H 8.113 8.113 7.568 0.545 RESID 861 (I): N 120.078 120.078 120.049 0.029 RESID 861 (I): HA 3.339 3.339 3.673 -0.334 RESID 861 (I): CA 65.643 65.643 65.382 0.261 RESID 861 (I): CB 38.714 38.714 37.674 1.040 RESID 861 (I): H 8.453 8.453 8.114 0.339 RESID 862 (A): N 116.691 116.691 122.341 -5.650 RESID 862 (A): HA 4.209 4.209 4.012 0.197 RESID 862 (A): CA 53.222 53.222 54.755 -1.533 RESID 862 (A): CB 19.002 19.002 18.697 0.305 RESID 862 (A): H 7.307 7.307 8.210 -0.903 RESID 863 (R): N 117.226 117.226 114.706 2.520 RESID 863 (R): HA 4.274 4.274 4.552 -0.278 RESID 863 (R): CA 56.051 56.051 55.967 0.084 RESID 863 (R): CB 31.389 31.389 30.728 0.661 RESID 863 (R): H 7.358 7.358 7.504 -0.146 RESID 864 (M): N 117.583 117.583 118.468 -0.885 RESID 864 (M): HA 4.561 4.561 4.392 0.169 RESID 864 (M): CA 54.927 54.927 55.956 -1.029 RESID 864 (M): CB 37.418 37.418 34.161 3.257 RESID 864 (M): H 7.153 7.153 7.253 -0.100 RESID 865 (A): N 124.643 124.643 126.279 -1.636 RESID 865 (A): HA 3.866 3.866 4.651 -0.785 RESID 865 (A): CA 49.194 49.194 49.963 -0.769 RESID 865 (A): CB 18.647 18.647 18.513 0.134 RESID 865 (A): H 8.557 8.557 8.218 0.339 RESID 866 (P): HA 4.496 4.496 4.537 -0.041 RESID 866 (P): CA 62.724 62.724 62.889 -0.165 RESID 866 (P): CB 31.980 31.980 30.409 1.571 RESID 867 (Y): N 122.461 122.461 126.971 -4.510 RESID 867 (Y): HA 4.728 4.728 4.572 0.156 RESID 867 (Y): CA 57.096 57.096 57.341 -0.245 RESID 867 (Y): CB 39.175 39.175 38.733 0.442 RESID 867 (Y): H 8.128 8.128 8.091 0.037 RESID 868 (T): HA 4.351 4.351 4.640 -0.289 RESID 868 (T): CA 60.271 60.271 60.147 0.124 RESID 868 (T): CB 68.737 68.737 71.527 -2.790 RESID 869 (G): CA 44.914 44.914 44.780 0.134 RESID 870 (P): HA 4.329 4.329 4.440 -0.111 RESID 870 (P): CA 64.697 64.697 63.920 0.777 RESID 870 (P): CB 31.579 31.579 32.288 -0.709 RESID 871 (D): N 116.207 116.207 118.360 -2.153 RESID 871 (D): HA 4.604 4.604 4.809 -0.205 RESID 871 (D): CA 52.749 52.749 53.432 -0.683 RESID 871 (D): CB 38.929 38.929 41.240 -2.311 RESID 871 (D): H 9.267 9.267 8.475 0.792 RESID 872 (S): N 112.349 112.349 115.388 -3.039 RESID 872 (S): HA 3.497 3.497 4.509 -1.012 RESID 872 (S): CA 59.065 59.065 57.587 1.478 RESID 872 (S): CB 63.125 63.125 65.410 -2.285 RESID 872 (S): H 7.487 7.487 7.368 0.119 RESID 873 (V): N 113.567 113.567 115.355 -1.788 RESID 873 (V): HA 4.729 4.729 4.535 0.194 RESID 873 (V): CA 58.044 58.044 58.448 -0.404 RESID 873 (V): CB 32.911 32.911 31.918 0.993 RESID 873 (V): H 6.411 6.411 7.998 -1.587 RESID 874 (P): HA 4.296 4.296 4.424 -0.128 RESID 874 (P): CA 64.335 64.335 63.779 0.556 RESID 874 (P): CB 31.515 31.515 31.984 -0.469 RESID 875 (G): N 112.118 112.118 107.439 4.679 RESID 875 (G): CA 45.557 45.557 44.495 1.062 RESID 875 (G): H 8.800 8.800 8.116 0.684 RESID 876 (A): N 120.262 120.262 124.441 -4.179 RESID 876 (A): HA 4.100 4.100 5.692 -1.592 RESID 876 (A): CA 53.073 53.073 50.257 2.816 RESID 876 (A): CB 20.508 20.508 21.767 -1.259 RESID 876 (A): H 7.762 7.762 7.794 -0.032 RESID 877 (L): N 125.695 125.695 121.167 4.528 RESID 877 (L): HA 4.776 4.776 5.160 -0.384 RESID 877 (L): CA 54.269 54.269 53.790 0.479 RESID 877 (L): CB 44.799 44.799 47.110 -2.311 RESID 877 (L): H 9.595 9.595 9.342 0.253 RESID 878 (D): N 119.823 119.823 121.531 -1.708 RESID 878 (D): HA 4.879 4.879 4.463 0.416 RESID 878 (D): CA 51.997 51.997 52.284 -0.287 RESID 878 (D): CB 40.781 40.781 41.245 -0.464 RESID 878 (D): H 9.031 9.031 8.257 0.774 RESID 879 (Y): N 126.556 126.556 124.237 2.319 RESID 879 (Y): HA 4.591 4.591 3.766 0.825 RESID 879 (Y): CA 59.396 59.396 59.368 0.028 RESID 879 (Y): CB 37.321 37.321 37.283 0.038 RESID 879 (Y): H 7.456 7.456 7.851 -0.395 RESID 880 (M): N 119.958 119.958 112.863 7.095 RESID 880 (M): HA 4.605 4.605 4.697 -0.092 RESID 880 (M): CA 56.044 56.044 56.569 -0.525 RESID 880 (M): CB 30.101 30.101 33.171 -3.070 RESID 880 (M): H 7.627 7.627 7.355 0.272 RESID 881 (S): N 114.328 114.328 115.703 -1.375 RESID 881 (S): HA 4.471 4.471 4.612 -0.141 RESID 881 (S): CA 58.917 58.917 57.286 1.631 RESID 881 (S): CB 64.447 64.447 63.763 0.684 RESID 881 (S): H 7.726 7.726 7.944 -0.218 RESID 882 (F): N 122.735 122.735 119.715 3.020 RESID 882 (F): HA 4.722 4.722 4.406 0.316 RESID 882 (F): CA 59.231 59.231 57.209 2.022 RESID 882 (F): CB 40.285 40.285 39.204 1.081 RESID 882 (F): H 7.385 7.385 7.323 0.062 RESID 883 (S): N 120.156 120.156 115.835 4.321 RESID 883 (S): HA 4.299 4.299 4.448 -0.149 RESID 883 (S): CA 57.280 57.280 57.519 -0.239 RESID 883 (S): CB 64.601 64.601 64.258 0.343 RESID 883 (S): H 7.472 7.472 8.628 -1.156 RESID 884 (T): N 110.683 110.683 116.846 -6.163 RESID 884 (T): HA 3.966 3.966 4.342 -0.376 RESID 884 (T): CA 63.465 63.465 61.521 1.944 RESID 884 (T): CB 68.899 68.899 68.692 0.207 RESID 884 (T): H 7.996 7.996 8.140 -0.144 RESID 885 (A): N 125.456 125.456 123.319 2.137 RESID 885 (A): HA 4.236 4.236 4.622 -0.386 RESID 885 (A): CA 52.030 52.030 50.735 1.295 RESID 885 (A): CB 19.225 19.225 21.147 -1.922 RESID 885 (A): H 7.905 7.905 7.396 0.509 RESID 886 (L): N 120.638 120.638 122.663 -2.025 RESID 886 (L): HA 4.002 4.002 4.192 -0.190 RESID 886 (L): CA 55.462 55.462 55.076 0.386 RESID 886 (L): CB 42.265 42.265 42.316 -0.050 RESID 886 (L): H 8.079 8.079 8.314 -0.235 RESID 887 (Y): N 121.526 121.526 121.645 -0.119 RESID 887 (Y): HA 4.356 4.356 4.191 0.165 RESID 887 (Y): CA 58.750 58.750 58.923 -0.173 RESID 887 (Y): CB 38.569 38.569 37.797 0.772 RESID 887 (Y): H 8.267 8.267 8.548 -0.281 RESID 888 (G): N 112.379 112.379 109.130 3.249 RESID 888 (G): CA 45.090 45.090 44.737 0.353 RESID 888 (G): H 8.087 8.087 7.581 0.506 RESID 889 (E): N 120.255 120.255 119.715 0.540 RESID 889 (E): HA 4.256 4.256 4.601 -0.345 RESID 889 (E): CA 56.445 56.445 55.766 0.680 RESID 889 (E): CB 30.393 30.393 31.384 -0.991 RESID 889 (E): H 7.994 7.994 8.346 -0.352 RESID 890 (S): N 116.375 116.375 117.723 -1.348 RESID 890 (S): HA 4.415 4.415 4.651 -0.236 RESID 890 (S): CA 58.204 58.204 57.706 0.498 RESID 890 (S): CB 63.913 63.913 64.794 -0.881 RESID 890 (S): H 8.329 8.329 8.615 -0.286 RESID 891 (D): N 123.017 123.017 121.605 1.412 RESID 891 (D): HA 4.610 4.610 4.742 -0.132 RESID 891 (D): CA 54.371 54.371 54.939 -0.568 RESID 891 (D): CB 41.013 41.013 41.222 -0.209 RESID 891 (D): H 8.394 8.394 8.644 -0.250 N HA C CA CB H RESID 743 (I): -0.549 0.285 ----- -1.682 0.876 0.049 RESID 744 (S): 2.958 -0.109 ----- 0.564 0.258 0.353 RESID 745 (Q): -2.377 -0.173 ----- -0.293 -0.226 0.067 RESID 746 (E): -0.642 -0.142 ----- 1.348 -0.744 1.016 RESID 747 (Q): 0.292 -0.629 ----- -0.511 0.756 -0.599 RESID 748 (M): 3.786 -0.238 ----- -1.115 -1.409 0.233 RESID 749 (N): -0.931 -0.028 ----- -0.026 -1.295 0.659 RESID 750 (E): 3.474 0.097 ----- 0.863 -0.402 -0.536 RESID 751 (F): -2.803 0.689 ----- -1.204 -1.557 0.203 RESID 752 (R): 0.654 0.338 ----- 1.335 1.346 0.934 RESID 753 (A): -1.447 -0.161 ----- 0.814 0.047 0.375 RESID 754 (S): 0.438 0.159 ----- 2.787 0.551 0.419 RESID 755 (F): 2.822 -0.351 ----- 3.003 1.381 0.874 RESID 756 (N): -0.262 0.336 ----- 2.672 -0.902 0.956 RESID 757 (H): -0.425 -0.192 ----- 0.729 -0.322 0.829 RESID 758 (F): -2.895 -0.325 ----- 2.385 -1.658 0.089 RESID 759 (D): -0.167 0.058 ----- -2.780 -2.452 -0.353 RESID 760 (R): -2.437 -0.310 ----- -0.292 -0.483 -0.556 RESID 761 (D): 0.895 -0.253 ----- -1.415 -1.677 -0.362 RESID 762 (H): -2.698 -0.107 ----- -0.306 -2.359 -0.366 RESID 763 (S): 1.352 -0.099 ----- 0.607 0.740 0.642 RESID 764 (G): 6.492 ----- ----- -0.198 ----- 2.303 RESID 765 (T): -3.414 -0.399 ----- -2.218 1.463 -0.455 RESID 766 (L): 0.013 0.060 ----- -1.287 -0.840 0.384 RESID 767 (G): -0.123 ----- ----- 0.331 ----- -0.232 RESID 768 (P): ----- -0.226 ----- 0.900 -0.034 ----- RESID 769 (E): -3.733 -0.192 ----- 0.543 0.249 -0.363 RESID 770 (E): 1.989 0.029 ----- -0.315 1.373 -0.282 RESID 771 (F): -4.540 0.075 ----- -1.920 -0.662 0.122 RESID 772 (K): 1.233 -0.338 ----- 2.414 1.141 0.482 RESID 773 (A): -2.313 -0.154 ----- 1.256 -1.238 -0.221 RESID 774 (C): 1.688 -0.570 ----- -0.907 -1.006 -0.170 RESID 775 (L): 0.618 0.211 ----- 1.534 -0.128 0.831 RESID 776 (I): 3.178 1.605 ----- 0.926 0.796 1.613 RESID 777 (S): 4.819 0.089 ----- 1.485 0.361 0.540 RESID 778 (L): 3.498 0.091 ----- 1.575 0.457 0.513 RESID 779 (G): -1.216 ----- ----- -0.035 ----- 0.626 RESID 780 (Y): 4.101 -0.396 ----- 4.319 -0.168 0.768 RESID 781 (D): 4.670 -0.016 ----- -0.783 -0.757 -0.358 RESID 782 (I): 9.846 -0.078 ----- 0.317 -2.729 0.280 RESID 783 (G): 5.507 ----- ----- 0.062 ----- 0.080 RESID 784 (N): -1.531 0.190 ----- -0.428 -0.787 -0.246 RESID 785 (D): -0.546 -0.254 ----- 0.445 -2.784 0.215 RESID 786 (P): ----- -0.020 ----- 0.815 0.096 ----- RESID 787 (Q): 0.611 -0.061 ----- 0.995 0.016 0.080 RESID 788 (G): 5.186 ----- ----- 0.908 ----- 0.250 RESID 789 (E): -0.129 -0.072 ----- -0.202 -0.011 -0.013 RESID 790 (A): 0.530 0.042 ----- -0.197 -0.642 0.514 RESID 791 (E): 3.407 0.581 ----- -0.435 -0.371 0.562 RESID 792 (F): -1.210 -0.160 ----- 0.465 0.087 -0.035 RESID 793 (A): -1.455 0.597 ----- 0.493 -0.239 0.468 RESID 794 (R): 1.678 -0.084 ----- 0.320 -0.143 0.305 RESID 795 (I): 0.623 -0.358 ----- 0.717 -0.072 -0.179 RESID 796 (M): 0.645 0.236 ----- -1.780 -1.768 0.447 RESID 797 (S): 1.253 -0.165 ----- 1.218 -0.532 0.211 RESID 798 (I): 3.907 -0.279 ----- 0.723 0.174 -0.300 RESID 799 (V): -2.099 0.159 ----- 1.582 1.097 -0.039 RESID 800 (D): -1.193 0.140 ----- 1.623 -0.666 0.586 RESID 801 (P): ----- -0.063 ----- 0.997 -0.303 ----- RESID 802 (N): -1.450 0.021 ----- 0.095 -1.746 1.269 RESID 803 (R): 1.673 -0.279 ----- -0.057 -0.834 0.052 RESID 804 (L): 6.621 -0.548 ----- 1.885 0.831 2.503 RESID 805 (G): 2.651 ----- ----- -0.676 ----- 2.061 RESID 806 (V): -4.971 0.235 ----- -0.790 1.745 -0.213 RESID 807 (V): -0.267 -0.161 ----- 0.871 0.164 0.265 RESID 808 (T): -0.980 -0.073 ----- 1.677 -0.835 0.300 RESID 809 (F): 2.755 -0.789 ----- 0.497 0.673 1.033 RESID 810 (Q): 0.335 -0.612 ----- 0.877 -0.380 0.833 RESID 811 (A): -0.553 -0.105 ----- 1.253 0.182 -0.010 RESID 812 (F): 0.944 -0.385 ----- -0.321 1.020 0.085 RESID 813 (I): -0.697 -0.872 ----- 0.769 -0.179 0.501 RESID 814 (D): 3.008 -0.180 ----- 0.276 -0.467 0.348 RESID 815 (F): 0.328 -0.302 ----- 0.421 0.041 0.107 RESID 816 (M): -1.570 -0.348 ----- -1.385 -1.677 0.266 RESID 817 (S): 2.173 -0.202 ----- 0.511 -0.344 -0.218 RESID 818 (R): -0.351 0.023 ----- -0.136 0.722 -0.526 RESID 819 (E): 1.908 0.008 ----- -1.666 1.165 0.254 RESID 820 (T): 1.892 0.168 ----- -1.028 1.131 0.347 RESID 821 (A): 1.050 -0.019 ----- 1.468 -0.992 0.542 RESID 822 (D): -1.479 0.096 ----- -0.303 -0.428 -0.027 RESID 823 (T): -3.410 -0.344 ----- 1.275 -2.088 -0.348 RESID 824 (D): -0.304 0.187 ----- -2.431 0.031 -0.526 RESID 825 (T): 1.197 -0.076 ----- -1.205 0.715 -0.419 RESID 826 (A): 0.463 -0.010 ----- 0.153 0.147 0.917 RESID 827 (D): -0.576 0.070 ----- -1.292 -0.536 0.342 RESID 828 (Q): 2.585 0.029 ----- -0.364 -0.157 0.403 RESID 829 (V): 1.545 -0.307 ----- 0.716 -0.531 0.771 RESID 830 (M): 0.554 -0.048 ----- 0.067 -0.086 -0.334 RESID 831 (A): -0.780 0.763 ----- 0.479 0.633 0.235 RESID 832 (S): -1.534 0.183 ----- -0.353 -0.240 0.289 RESID 833 (F): 2.483 -0.388 ----- 0.891 0.802 -0.021 RESID 834 (K): -1.621 -0.141 ----- 1.261 0.120 -0.066 RESID 835 (I): -1.106 0.004 ----- -0.962 -0.108 0.184 RESID 836 (L): 2.069 0.053 ----- -0.227 0.439 -0.404 RESID 837 (A): 0.905 -0.003 ----- -0.459 0.262 0.603 RESID 838 (G): 0.288 ----- ----- 0.357 ----- -0.499 RESID 839 (D): -2.075 -0.421 ----- 1.119 -1.513 0.656 RESID 840 (K): -2.810 -0.271 ----- -0.021 0.226 0.065 RESID 841 (N): 0.161 0.038 ----- -0.570 0.096 -0.314 RESID 842 (Y): -1.894 0.119 ----- -1.292 0.326 -0.685 RESID 843 (I): -5.113 0.093 ----- 0.952 0.016 -0.508 RESID 844 (T): 0.133 0.055 ----- 0.013 0.037 0.206 RESID 845 (M): -0.909 -0.239 ----- -0.103 0.623 -0.281 RESID 846 (D): -2.283 -0.130 ----- 0.150 0.267 -0.292 RESID 847 (E): 2.096 -0.266 ----- 0.814 -0.402 0.190 RESID 848 (L): -0.856 -0.249 ----- 0.995 0.430 0.197 RESID 849 (R): -1.765 -0.519 ----- 0.980 0.470 0.038 RESID 850 (R): -0.889 -0.144 ----- 0.270 -0.074 0.057 RESID 851 (E): -2.714 0.092 ----- -1.153 0.944 -0.176 RESID 852 (L): -2.766 -0.230 ----- 1.373 0.221 0.052 RESID 853 (P): ----- -0.225 ----- 1.456 0.850 ----- RESID 854 (P): ----- -0.225 ----- 4.487 -1.066 ----- RESID 855 (D): -4.474 -0.116 ----- -0.213 -1.370 0.555 RESID 856 (Q): 3.299 -0.027 ----- -0.663 1.060 -1.139 RESID 857 (A): 0.467 -0.216 ----- 0.720 -0.523 0.706 RESID 858 (E): -4.581 0.034 ----- 0.061 -0.638 0.040 RESID 859 (Y): -1.772 -0.094 ----- 0.241 0.547 -0.772 RESID 860 (C): -1.207 0.684 ----- 0.479 0.337 0.545 RESID 861 (I): 0.029 -0.334 ----- 0.261 1.040 0.339 RESID 862 (A): -5.650 0.197 ----- -1.533 0.305 -0.903 RESID 863 (R): 2.520 -0.278 ----- 0.084 0.661 -0.146 RESID 864 (M): -0.885 0.169 ----- -1.029 3.257 -0.100 RESID 865 (A): -1.636 -0.785 ----- -0.769 0.134 0.339 RESID 866 (P): ----- -0.041 ----- -0.165 1.571 ----- RESID 867 (Y): -4.510 0.156 ----- -0.245 0.442 0.037 RESID 868 (T): ----- -0.289 ----- 0.124 -2.790 ----- RESID 869 (G): ----- ----- ----- 0.134 ----- ----- RESID 870 (P): ----- -0.111 ----- 0.777 -0.709 ----- RESID 871 (D): -2.153 -0.205 ----- -0.683 -2.311 0.792 RESID 872 (S): -3.039 -1.012 ----- 1.478 -2.285 0.119 RESID 873 (V): -1.788 0.194 ----- -0.404 0.993 -1.587 RESID 874 (P): ----- -0.128 ----- 0.556 -0.469 ----- RESID 875 (G): 4.679 ----- ----- 1.062 ----- 0.684 RESID 876 (A): -4.179 -1.592 ----- 2.816 -1.259 -0.032 RESID 877 (L): 4.528 -0.384 ----- 0.479 -2.311 0.253 RESID 878 (D): -1.708 0.416 ----- -0.287 -0.464 0.774 RESID 879 (Y): 2.319 0.825 ----- 0.028 0.038 -0.395 RESID 880 (M): 7.095 -0.092 ----- -0.525 -3.070 0.272 RESID 881 (S): -1.375 -0.141 ----- 1.631 0.684 -0.218 RESID 882 (F): 3.020 0.316 ----- 2.022 1.081 0.062 RESID 883 (S): 4.321 -0.149 ----- -0.239 0.343 -1.156 RESID 884 (T): -6.163 -0.376 ----- 1.944 0.207 -0.144 RESID 885 (A): 2.137 -0.386 ----- 1.295 -1.922 0.509 RESID 886 (L): -2.025 -0.190 ----- 0.386 -0.050 -0.235 RESID 887 (Y): -0.119 0.165 ----- -0.173 0.772 -0.281 RESID 888 (G): 3.249 ----- ----- 0.353 ----- 0.506 RESID 889 (E): 0.540 -0.345 ----- 0.680 -0.991 -0.352 RESID 890 (S): -1.348 -0.236 ----- 0.498 -0.881 -0.286 RESID 891 (D): 1.412 -0.132 ----- -0.568 -0.209 -0.250 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 139 Average Difference: -0.188 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 160 Average Difference: 0.052 +/- 0.357 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: 1.202 ppm Count: 150 Average Difference: -0.297 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 140 Average Difference: 0.180 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 139 Average Difference: -0.164 +/- 0.587 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.403 0.122 RESID 742 (S): CA 58.148 58.148 59.721 -1.573 RESID 742 (S): CB 63.791 63.791 63.427 0.364 RESID 743 (I): N 122.172 122.172 121.528 0.644 RESID 743 (I): HA 4.362 4.362 4.013 0.349 RESID 743 (I): CA 60.421 60.421 61.986 -1.565 RESID 743 (I): CB 39.166 39.166 38.691 0.475 RESID 743 (I): H 8.132 8.132 7.906 0.226 RESID 744 (S): N 123.144 123.144 123.298 -0.154 RESID 744 (S): HA 4.449 4.449 4.692 -0.243 RESID 744 (S): CA 57.463 57.463 57.177 0.286 RESID 744 (S): CB 65.219 65.219 66.046 -0.827 RESID 744 (S): H 8.848 8.848 8.329 0.519 RESID 745 (Q): N 121.619 121.619 121.356 0.263 RESID 745 (Q): HA 3.952 3.952 4.126 -0.174 RESID 745 (Q): CA 58.768 58.768 59.163 -0.395 RESID 745 (Q): CB 28.512 28.512 28.647 -0.135 RESID 745 (Q): H 9.042 9.042 9.130 -0.088 RESID 746 (E): N 118.648 118.648 118.998 -0.350 RESID 746 (E): HA 4.004 4.004 4.161 -0.157 RESID 746 (E): CA 60.223 60.223 58.717 1.506 RESID 746 (E): CB 28.854 28.854 29.300 -0.446 RESID 746 (E): H 8.721 8.721 8.488 0.233 RESID 747 (Q): N 120.463 120.463 120.546 -0.083 RESID 747 (Q): HA 3.766 3.766 4.116 -0.350 RESID 747 (Q): CA 58.306 58.306 58.809 -0.503 RESID 747 (Q): CB 28.948 28.948 28.536 0.412 RESID 747 (Q): H 7.838 7.838 8.200 -0.362 RESID 748 (M): N 119.252 119.252 115.045 4.207 RESID 748 (M): HA 4.200 4.200 4.462 -0.262 RESID 748 (M): CA 58.096 58.096 59.174 -1.078 RESID 748 (M): CB 30.900 30.900 32.412 -1.512 RESID 748 (M): H 8.473 8.473 8.012 0.461 RESID 749 (N): N 117.740 117.740 118.750 -1.010 RESID 749 (N): HA 4.474 4.474 4.512 -0.038 RESID 749 (N): CA 55.795 55.795 55.803 -0.008 RESID 749 (N): CB 37.413 37.413 38.682 -1.269 RESID 749 (N): H 8.334 8.334 7.577 0.757 RESID 750 (E): N 122.848 122.848 119.575 3.273 RESID 750 (E): HA 4.204 4.204 4.150 0.054 RESID 750 (E): CA 59.341 59.341 58.576 0.765 RESID 750 (E): CB 29.184 29.184 29.414 -0.230 RESID 750 (E): H 7.838 7.838 8.457 -0.619 RESID 751 (F): N 120.177 120.177 122.463 -2.286 RESID 751 (F): HA 5.021 5.021 4.364 0.657 RESID 751 (F): CA 58.353 58.353 59.618 -1.265 RESID 751 (F): CB 37.797 37.797 39.524 -1.727 RESID 751 (F): H 8.785 8.785 8.599 0.186 RESID 752 (R): N 120.528 120.528 120.064 0.464 RESID 752 (R): HA 4.160 4.160 3.982 0.178 RESID 752 (R): CA 59.704 59.704 58.323 1.381 RESID 752 (R): CB 29.968 29.968 28.729 1.239 RESID 752 (R): H 9.016 9.016 8.024 0.992 RESID 753 (A): N 121.112 121.112 122.340 -1.228 RESID 753 (A): HA 4.245 4.245 4.530 -0.285 RESID 753 (A): CA 55.331 55.331 54.385 0.946 RESID 753 (A): CB 17.823 17.823 17.847 -0.024 RESID 753 (A): H 8.100 8.100 7.826 0.274 RESID 754 (S): N 115.589 115.589 115.237 0.352 RESID 754 (S): HA 4.452 4.452 4.228 0.224 RESID 754 (S): CA 62.675 62.675 59.878 2.797 RESID 754 (S): CB 63.359 63.359 62.629 0.730 RESID 754 (S): H 8.391 8.391 7.960 0.431 RESID 755 (F): N 121.886 121.886 119.530 2.356 RESID 755 (F): HA 3.642 3.642 4.112 -0.470 RESID 755 (F): CA 61.964 61.964 59.040 2.924 RESID 755 (F): CB 39.822 39.822 38.562 1.260 RESID 755 (F): H 8.675 8.675 7.818 0.857 RESID 756 (N): N 113.618 113.618 114.435 -0.817 RESID 756 (N): HA 4.427 4.427 4.095 0.333 RESID 756 (N): CA 55.611 55.611 52.696 2.915 RESID 756 (N): CB 37.838 37.838 38.844 -1.006 RESID 756 (N): H 8.593 8.593 7.565 1.028 RESID 757 (H): N 119.679 119.679 120.859 -1.180 RESID 757 (H): HA 4.079 4.079 4.303 -0.224 RESID 757 (H): CA 59.344 59.344 58.930 0.414 RESID 757 (H): CB 29.889 29.889 29.899 -0.010 RESID 757 (H): H 8.139 8.139 7.406 0.733 RESID 758 (F): N 113.051 113.051 116.007 -2.956 RESID 758 (F): HA 4.061 4.061 4.296 -0.235 RESID 758 (F): CA 60.697 60.697 58.386 2.311 RESID 758 (F): CB 38.735 38.735 40.516 -1.781 RESID 758 (F): H 7.585 7.585 7.419 0.166 RESID 759 (D): N 120.916 120.916 120.824 0.092 RESID 759 (D): HA 4.509 4.509 4.445 0.064 RESID 759 (D): CA 52.171 52.171 54.980 -2.809 RESID 759 (D): CB 38.009 38.009 40.346 -2.337 RESID 759 (D): H 7.423 7.423 7.770 -0.347 RESID 760 (R): N 124.819 124.819 127.453 -2.634 RESID 760 (R): HA 3.768 3.768 4.073 -0.305 RESID 760 (R): CA 58.275 58.275 58.579 -0.304 RESID 760 (R): CB 30.249 30.249 30.708 -0.459 RESID 760 (R): H 7.781 7.781 8.285 -0.504 RESID 761 (D): N 113.673 113.673 113.291 0.382 RESID 761 (D): HA 4.483 4.483 4.702 -0.219 RESID 761 (D): CA 51.977 51.977 53.240 -1.263 RESID 761 (D): CB 39.522 39.522 40.950 -1.428 RESID 761 (D): H 7.821 7.821 7.958 -0.137 RESID 762 (H): N 114.966 114.966 117.343 -2.377 RESID 762 (H): HA 4.161 4.161 4.295 -0.134 RESID 762 (H): CA 56.618 56.618 57.096 -0.478 RESID 762 (H): CB 26.380 26.380 29.045 -2.665 RESID 762 (H): H 7.744 7.744 7.938 -0.194 RESID 763 (S): N 115.077 115.077 114.084 0.993 RESID 763 (S): HA 4.336 4.336 4.432 -0.096 RESID 763 (S): CA 59.860 59.860 59.816 0.044 RESID 763 (S): CB 65.192 65.192 64.150 1.042 RESID 763 (S): H 8.726 8.726 8.684 0.042 RESID 764 (G): N 116.915 116.915 110.399 6.516 RESID 764 (G): CA 45.449 45.449 45.635 -0.186 RESID 764 (G): H 11.017 11.017 8.790 2.227 RESID 765 (T): N 107.334 107.334 111.145 -3.811 RESID 765 (T): HA 4.829 4.829 4.671 0.158 RESID 765 (T): CA 58.759 58.759 60.541 -1.782 RESID 765 (T): CB 73.383 73.383 71.964 1.419 RESID 765 (T): H 7.693 7.693 7.978 -0.285 RESID 766 (L): N 124.664 124.664 123.430 1.234 RESID 766 (L): HA 4.900 4.900 4.742 0.158 RESID 766 (L): CA 52.339 52.339 54.371 -2.032 RESID 766 (L): CB 42.339 42.339 43.893 -1.554 RESID 766 (L): H 9.209 9.209 8.724 0.485 RESID 767 (G): N 112.024 112.024 109.728 2.296 RESID 767 (G): CA 44.123 44.123 43.703 0.420 RESID 767 (G): H 8.910 8.910 8.909 0.001 RESID 768 (P): HA 4.318 4.318 4.500 -0.182 RESID 768 (P): CA 67.127 67.127 66.010 1.117 RESID 768 (P): CB 32.029 32.029 32.162 -0.133 RESID 769 (E): N 115.246 115.246 117.270 -2.024 RESID 769 (E): HA 3.971 3.971 4.060 -0.089 RESID 769 (E): CA 59.621 59.621 58.833 0.788 RESID 769 (E): CB 28.628 28.628 29.042 -0.414 RESID 769 (E): H 8.622 8.622 8.977 -0.355 RESID 770 (E): N 121.127 121.127 118.275 2.852 RESID 770 (E): HA 4.272 4.272 4.248 0.024 RESID 770 (E): CA 58.497 58.497 58.452 0.046 RESID 770 (E): CB 31.372 31.372 29.954 1.418 RESID 770 (E): H 7.493 7.493 8.074 -0.581 RESID 771 (F): N 117.688 117.688 122.441 -4.753 RESID 771 (F): HA 4.355 4.355 4.381 -0.026 RESID 771 (F): CA 58.625 58.625 61.056 -2.430 RESID 771 (F): CB 38.810 38.810 39.381 -0.571 RESID 771 (F): H 9.110 9.110 8.917 0.193 RESID 772 (K): N 119.789 119.789 119.251 0.538 RESID 772 (K): HA 3.313 3.313 3.929 -0.616 RESID 772 (K): CA 60.672 60.672 58.239 2.433 RESID 772 (K): CB 31.979 31.979 30.791 1.188 RESID 772 (K): H 8.594 8.594 8.171 0.423 RESID 773 (A): N 118.461 118.461 120.836 -2.375 RESID 773 (A): HA 3.881 3.881 4.019 -0.138 RESID 773 (A): CA 55.013 55.013 53.996 1.017 RESID 773 (A): CB 17.629 17.629 18.971 -1.342 RESID 773 (A): H 7.231 7.231 7.438 -0.207 RESID 774 (C): N 120.913 120.913 118.531 2.382 RESID 774 (C): HA 2.435 2.435 2.763 -0.328 RESID 774 (C): CA 61.174 61.174 61.551 -0.377 RESID 774 (C): CB 26.215 26.215 27.187 -0.972 RESID 774 (C): H 7.498 7.498 7.605 -0.107 RESID 775 (L): N 119.201 119.201 118.514 0.687 RESID 775 (L): HA 3.766 3.766 3.510 0.256 RESID 775 (L): CA 57.932 57.932 56.288 1.644 RESID 775 (L): CB 40.950 40.950 41.249 -0.299 RESID 775 (L): H 8.372 8.372 7.810 0.562 RESID 776 (I): N 121.051 121.051 118.257 2.794 RESID 776 (I): HA 4.090 4.090 2.211 1.879 RESID 776 (I): CA 65.244 65.244 64.055 1.189 RESID 776 (I): CB 37.991 37.991 37.097 0.894 RESID 776 (I): H 8.358 8.358 6.626 1.732 RESID 777 (S): N 119.109 119.109 113.119 5.990 RESID 777 (S): HA 4.291 4.291 4.214 0.077 RESID 777 (S): CA 61.725 61.725 60.096 1.629 RESID 777 (S): CB 62.995 62.995 63.127 -0.132 RESID 777 (S): H 7.822 7.822 7.331 0.491 RESID 778 (L): N 121.208 121.208 116.689 4.519 RESID 778 (L): HA 4.506 4.506 4.356 0.150 RESID 778 (L): CA 54.999 54.999 54.047 0.952 RESID 778 (L): CB 42.670 42.670 42.496 0.174 RESID 778 (L): H 7.671 7.671 7.024 0.647 RESID 779 (G): N 106.232 106.232 106.784 -0.552 RESID 779 (G): CA 45.287 45.287 44.810 0.477 RESID 779 (G): H 7.897 7.897 7.269 0.628 RESID 780 (Y): N 120.772 120.772 119.046 1.726 RESID 780 (Y): HA 4.142 4.142 4.584 -0.442 RESID 780 (Y): CA 59.231 59.231 54.487 4.744 RESID 780 (Y): CB 38.341 38.341 38.657 -0.316 RESID 780 (Y): H 8.072 8.072 7.487 0.585 RESID 781 (D): N 124.304 124.304 120.870 3.434 RESID 781 (D): HA 4.665 4.665 4.679 -0.014 RESID 781 (D): CA 53.148 53.148 54.274 -1.126 RESID 781 (D): CB 39.804 39.804 40.733 -0.929 RESID 781 (D): H 8.862 8.862 9.185 -0.323 RESID 782 (I): N 122.271 122.271 111.646 10.625 RESID 782 (I): HA 4.341 4.341 4.468 -0.127 RESID 782 (I): CA 58.992 58.992 58.459 0.533 RESID 782 (I): CB 37.907 37.907 42.099 -4.192 RESID 782 (I): H 7.344 7.344 6.839 0.505 RESID 783 (G): N 112.322 112.322 106.485 5.837 RESID 783 (G): CA 44.523 44.523 44.403 0.120 RESID 783 (G): H 8.122 8.122 8.236 -0.114 RESID 784 (N): N 118.727 118.727 119.817 -1.090 RESID 784 (N): HA 4.882 4.882 4.818 0.064 RESID 784 (N): CA 52.098 52.098 52.813 -0.715 RESID 784 (N): CB 37.424 37.424 37.353 0.070 RESID 784 (N): H 8.452 8.452 8.650 -0.198 RESID 785 (D): N 119.826 119.826 120.481 -0.655 RESID 785 (D): HA 4.778 4.778 5.065 -0.287 RESID 785 (D): CA 52.164 52.164 51.429 0.735 RESID 785 (D): CB 39.657 39.657 42.774 -3.117 RESID 785 (D): H 8.145 8.145 7.730 0.415 RESID 786 (P): HA 4.271 4.271 4.321 -0.050 RESID 786 (P): CA 66.265 66.265 65.335 0.930 RESID 786 (P): CB 32.011 32.011 32.273 -0.262 RESID 787 (Q): N 118.097 118.097 118.165 -0.068 RESID 787 (Q): HA 4.141 4.141 4.090 0.051 RESID 787 (Q): CA 59.115 59.115 58.658 0.457 RESID 787 (Q): CB 27.732 27.732 27.982 -0.250 RESID 787 (Q): H 8.409 8.409 8.509 -0.100 RESID 788 (G): N 113.421 113.421 108.076 5.345 RESID 788 (G): CA 47.317 47.317 46.665 0.652 RESID 788 (G): H 8.644 8.644 8.363 0.281 RESID 789 (E): N 121.223 121.223 121.458 -0.235 RESID 789 (E): HA 4.148 4.148 4.320 -0.172 RESID 789 (E): CA 59.344 59.344 59.364 -0.020 RESID 789 (E): CB 29.435 29.435 29.279 0.156 RESID 789 (E): H 8.514 8.514 8.565 -0.051 RESID 790 (A): N 122.879 122.879 122.233 0.646 RESID 790 (A): HA 4.247 4.247 4.173 0.074 RESID 790 (A): CA 54.907 54.907 55.121 -0.214 RESID 790 (A): CB 17.780 17.780 18.370 -0.591 RESID 790 (A): H 8.024 8.024 7.531 0.493 RESID 791 (E): N 122.622 122.622 118.810 3.812 RESID 791 (E): HA 4.687 4.687 4.113 0.574 RESID 791 (E): CA 58.134 58.134 58.592 -0.458 RESID 791 (E): CB 29.061 29.061 29.528 -0.467 RESID 791 (E): H 8.280 8.280 7.641 0.639 RESID 792 (F): N 119.949 119.949 120.961 -1.012 RESID 792 (F): HA 4.038 4.038 4.326 -0.288 RESID 792 (F): CA 61.812 61.812 60.942 0.870 RESID 792 (F): CB 38.598 38.598 38.655 -0.057 RESID 792 (F): H 8.722 8.722 8.652 0.070 RESID 793 (A): N 119.652 119.652 121.753 -2.101 RESID 793 (A): HA 3.854 3.854 3.186 0.668 RESID 793 (A): CA 54.902 54.902 54.607 0.295 RESID 793 (A): CB 17.628 17.628 17.717 -0.089 RESID 793 (A): H 8.163 8.163 8.061 0.102 RESID 794 (R): N 121.092 121.092 118.979 2.113 RESID 794 (R): HA 3.910 3.910 3.975 -0.065 RESID 794 (R): CA 59.471 59.471 59.108 0.363 RESID 794 (R): CB 30.092 30.092 30.211 -0.119 RESID 794 (R): H 8.034 8.034 7.390 0.644 RESID 795 (I): N 121.394 121.394 120.795 0.599 RESID 795 (I): HA 3.388 3.388 3.690 -0.302 RESID 795 (I): CA 65.848 65.848 65.366 0.482 RESID 795 (I): CB 38.209 38.209 38.221 -0.012 RESID 795 (I): H 8.049 8.049 7.577 0.472 RESID 796 (M): N 119.012 119.012 118.386 0.626 RESID 796 (M): HA 4.155 4.155 3.675 0.479 RESID 796 (M): CA 56.470 56.470 58.249 -1.779 RESID 796 (M): CB 29.892 29.892 31.463 -1.571 RESID 796 (M): H 8.589 8.589 8.266 0.323 RESID 797 (S): N 114.132 114.132 112.031 2.101 RESID 797 (S): HA 4.097 4.097 4.297 -0.200 RESID 797 (S): CA 61.231 61.231 59.563 1.668 RESID 797 (S): CB 62.895 62.895 63.286 -0.391 RESID 797 (S): H 7.732 7.732 7.578 0.154 RESID 798 (I): N 120.873 120.873 116.593 4.280 RESID 798 (I): HA 3.818 3.818 4.143 -0.325 RESID 798 (I): CA 63.875 63.875 62.884 0.991 RESID 798 (I): CB 38.863 38.863 38.479 0.384 RESID 798 (I): H 7.352 7.352 7.548 -0.196 RESID 799 (V): N 110.552 110.552 112.527 -1.975 RESID 799 (V): HA 4.243 4.243 4.103 0.140 RESID 799 (V): CA 62.616 62.616 61.227 1.389 RESID 799 (V): CB 32.416 32.416 31.395 1.020 RESID 799 (V): H 7.648 7.648 7.564 0.084 RESID 800 (D): N 119.435 119.435 117.666 1.769 RESID 800 (D): HA 5.225 5.225 4.946 0.279 RESID 800 (D): CA 51.715 51.715 50.216 1.499 RESID 800 (D): CB 41.086 41.086 40.980 0.106 RESID 800 (D): H 8.074 8.074 7.765 0.309 RESID 801 (P): HA 4.331 4.331 4.352 -0.021 RESID 801 (P): CA 64.819 64.819 64.117 0.702 RESID 801 (P): CB 31.689 31.689 31.848 -0.159 RESID 802 (N): N 115.164 115.164 115.736 -0.572 RESID 802 (N): HA 4.760 4.760 4.697 0.063 RESID 802 (N): CA 52.998 52.998 52.910 0.088 RESID 802 (N): CB 37.952 37.952 38.998 -1.046 RESID 802 (N): H 8.949 8.949 8.157 0.792 RESID 803 (R): N 117.446 117.446 115.955 1.491 RESID 803 (R): HA 3.830 3.830 4.280 -0.450 RESID 803 (R): CA 56.888 56.888 56.922 -0.034 RESID 803 (R): CB 26.354 26.354 27.346 -0.992 RESID 803 (R): H 7.958 7.958 8.202 -0.244 RESID 804 (L): N 123.307 123.307 116.777 6.530 RESID 804 (L): HA 4.156 4.156 4.655 -0.499 RESID 804 (L): CA 56.373 56.373 54.372 2.001 RESID 804 (L): CB 42.930 42.930 41.429 1.501 RESID 804 (L): H 10.591 10.591 7.722 2.869 RESID 805 (G): N 110.516 110.516 106.339 4.177 RESID 805 (G): CA 44.944 44.944 45.705 -0.761 RESID 805 (G): H 11.001 11.001 8.330 2.671 RESID 806 (V): N 109.840 109.840 115.288 -5.448 RESID 806 (V): HA 4.571 4.571 4.287 0.284 RESID 806 (V): CA 58.566 58.566 59.407 -0.841 RESID 806 (V): CB 36.853 36.853 34.424 2.429 RESID 806 (V): H 6.831 6.831 7.217 -0.386 RESID 807 (V): N 122.184 122.184 121.578 0.606 RESID 807 (V): HA 4.167 4.167 4.175 -0.008 RESID 807 (V): CA 61.644 61.644 61.403 0.241 RESID 807 (V): CB 32.383 32.383 31.553 0.830 RESID 807 (V): H 9.007 9.007 8.698 0.309 RESID 808 (T): N 117.391 117.391 117.024 0.367 RESID 808 (T): HA 4.593 4.593 4.589 0.004 RESID 808 (T): CA 60.615 60.615 58.901 1.714 RESID 808 (T): CB 70.695 70.695 71.455 -0.760 RESID 808 (T): H 7.925 7.925 7.710 0.215 RESID 809 (F): N 122.236 122.236 118.607 3.629 RESID 809 (F): HA 3.640 3.640 4.473 -0.833 RESID 809 (F): CA 61.749 61.749 61.296 0.453 RESID 809 (F): CB 38.177 38.177 37.568 0.609 RESID 809 (F): H 9.349 9.349 8.129 1.220 RESID 810 (Q): N 116.788 116.788 116.610 0.178 RESID 810 (Q): HA 3.598 3.598 4.221 -0.623 RESID 810 (Q): CA 58.582 58.582 57.785 0.797 RESID 810 (Q): CB 28.199 28.199 28.637 -0.438 RESID 810 (Q): H 8.572 8.572 7.879 0.693 RESID 811 (A): N 121.208 121.208 121.767 -0.559 RESID 811 (A): HA 4.119 4.119 4.279 -0.160 RESID 811 (A): CA 54.911 54.911 53.674 1.237 RESID 811 (A): CB 19.265 19.265 19.248 0.017 RESID 811 (A): H 7.667 7.667 7.631 0.036 RESID 812 (F): N 119.805 119.805 118.971 0.834 RESID 812 (F): HA 3.980 3.980 4.491 -0.511 RESID 812 (F): CA 61.740 61.740 62.125 -0.385 RESID 812 (F): CB 39.670 39.670 38.636 1.034 RESID 812 (F): H 8.400 8.400 8.408 -0.008 RESID 813 (I): N 118.098 118.098 118.917 -0.819 RESID 813 (I): HA 3.146 3.146 3.980 -0.834 RESID 813 (I): CA 63.299 63.299 62.852 0.447 RESID 813 (I): CB 36.202 36.202 36.387 -0.185 RESID 813 (I): H 8.364 8.364 7.897 0.467 RESID 814 (D): N 123.528 123.528 120.537 2.991 RESID 814 (D): HA 4.196 4.196 4.341 -0.145 RESID 814 (D): CA 57.680 57.680 57.827 -0.146 RESID 814 (D): CB 40.236 40.236 40.796 -0.560 RESID 814 (D): H 8.221 8.221 7.935 0.286 RESID 815 (F): N 120.584 120.584 120.285 0.299 RESID 815 (F): HA 4.129 4.129 4.382 -0.253 RESID 815 (F): CA 61.084 61.084 60.628 0.456 RESID 815 (F): CB 39.698 39.698 39.526 0.172 RESID 815 (F): H 7.887 7.887 7.904 -0.017 RESID 816 (M): N 116.960 116.960 118.607 -1.647 RESID 816 (M): HA 3.782 3.782 4.063 -0.281 RESID 816 (M): CA 55.662 55.662 57.274 -1.612 RESID 816 (M): CB 30.033 30.033 31.691 -1.657 RESID 816 (M): H 8.372 8.372 8.035 0.337 RESID 817 (S): N 114.277 114.277 112.140 2.137 RESID 817 (S): HA 4.194 4.194 4.357 -0.163 RESID 817 (S): CA 60.521 60.521 60.309 0.212 RESID 817 (S): CB 63.185 63.185 63.465 -0.280 RESID 817 (S): H 8.074 8.074 8.414 -0.340 RESID 818 (R): N 121.493 121.493 121.250 0.243 RESID 818 (R): HA 4.124 4.124 4.194 -0.070 RESID 818 (R): CA 57.684 57.684 57.063 0.621 RESID 818 (R): CB 30.315 30.315 29.508 0.807 RESID 818 (R): H 7.288 7.288 7.934 -0.646 RESID 819 (E): N 119.737 119.737 118.426 1.311 RESID 819 (E): HA 4.101 4.101 4.107 -0.006 RESID 819 (E): CA 57.066 57.066 58.258 -1.192 RESID 819 (E): CB 30.491 30.491 29.109 1.382 RESID 819 (E): H 8.045 8.045 7.592 0.453 RESID 820 (T): N 112.128 112.128 110.725 1.403 RESID 820 (T): HA 4.280 4.280 4.129 0.151 RESID 820 (T): CA 62.055 62.055 62.663 -0.608 RESID 820 (T): CB 69.828 69.828 68.957 0.871 RESID 820 (T): H 7.760 7.760 7.350 0.410 RESID 821 (A): N 126.098 126.098 123.329 2.769 RESID 821 (A): HA 4.284 4.284 4.444 -0.160 RESID 821 (A): CA 52.726 52.726 50.368 2.358 RESID 821 (A): CB 19.304 19.304 20.913 -1.609 RESID 821 (A): H 7.957 7.957 7.416 0.541 RESID 822 (D): N 119.904 119.904 118.456 1.448 RESID 822 (D): HA 4.613 4.613 4.382 0.231 RESID 822 (D): CA 54.335 54.335 53.217 1.119 RESID 822 (D): CB 41.032 41.032 41.766 -0.734 RESID 822 (D): H 8.352 8.352 8.142 0.210 RESID 823 (T): N 114.142 114.142 114.750 -0.608 RESID 823 (T): HA 4.278 4.278 4.698 -0.420 RESID 823 (T): CA 62.117 62.117 60.811 1.306 RESID 823 (T): CB 69.584 69.584 72.358 -2.774 RESID 823 (T): H 8.079 8.079 8.184 -0.105 RESID 824 (D): N 123.261 123.261 122.535 0.726 RESID 824 (D): HA 4.657 4.657 4.499 0.158 RESID 824 (D): CA 54.786 54.786 57.637 -2.851 RESID 824 (D): CB 41.085 41.085 40.599 0.486 RESID 824 (D): H 8.431 8.431 9.048 -0.617 RESID 825 (T): N 114.932 114.932 110.738 4.194 RESID 825 (T): HA 4.161 4.161 4.369 -0.208 RESID 825 (T): CA 63.109 63.109 64.097 -0.987 RESID 825 (T): CB 69.455 69.455 68.918 0.537 RESID 825 (T): H 8.155 8.155 8.448 -0.293 RESID 826 (A): N 124.961 124.961 124.254 0.707 RESID 826 (A): HA 4.160 4.160 4.149 0.011 RESID 826 (A): CA 54.392 54.392 54.341 0.051 RESID 826 (A): CB 18.610 18.610 18.446 0.164 RESID 826 (A): H 8.379 8.379 7.663 0.716 RESID 827 (D): N 117.765 117.765 118.165 -0.400 RESID 827 (D): HA 4.425 4.425 4.454 -0.029 RESID 827 (D): CA 56.051 56.051 56.973 -0.922 RESID 827 (D): CB 40.559 40.559 41.059 -0.500 RESID 827 (D): H 8.250 8.250 7.840 0.410 RESID 828 (Q): N 120.523 120.523 118.256 2.267 RESID 828 (Q): HA 4.091 4.091 4.126 -0.035 RESID 828 (Q): CA 57.814 57.814 58.241 -0.427 RESID 828 (Q): CB 28.549 28.549 28.695 -0.146 RESID 828 (Q): H 8.076 8.076 7.592 0.484 RESID 829 (V): N 120.970 120.970 120.642 0.328 RESID 829 (V): HA 3.525 3.525 3.788 -0.263 RESID 829 (V): CA 65.194 65.194 64.661 0.533 RESID 829 (V): CB 31.541 31.541 31.332 0.209 RESID 829 (V): H 8.051 8.051 7.326 0.725 RESID 830 (M): N 119.572 119.572 117.862 1.710 RESID 830 (M): HA 4.006 4.006 3.189 0.817 RESID 830 (M): CA 57.977 57.977 57.556 0.421 RESID 830 (M): CB 31.995 31.995 31.232 0.763 RESID 830 (M): H 8.110 8.110 7.595 0.515 RESID 831 (A): N 121.059 121.059 122.340 -1.281 RESID 831 (A): HA 4.045 4.045 3.978 0.067 RESID 831 (A): CA 54.501 54.501 54.307 0.194 RESID 831 (A): CB 18.067 18.067 18.019 0.048 RESID 831 (A): H 7.836 7.836 7.426 0.410 RESID 832 (S): N 114.256 114.256 115.443 -1.187 RESID 832 (S): HA 4.141 4.141 4.059 0.082 RESID 832 (S): CA 60.845 60.845 61.068 -0.223 RESID 832 (S): CB 62.613 62.613 62.852 -0.239 RESID 832 (S): H 7.714 7.714 7.627 0.087 RESID 833 (F): N 121.847 121.847 120.734 1.113 RESID 833 (F): HA 3.823 3.823 4.254 -0.431 RESID 833 (F): CA 58.627 58.627 57.888 0.739 RESID 833 (F): CB 38.127 38.127 37.827 0.300 RESID 833 (F): H 7.740 7.740 7.456 0.284 RESID 834 (K): N 118.759 118.759 120.396 -1.637 RESID 834 (K): HA 3.589 3.589 3.410 0.179 RESID 834 (K): CA 59.384 59.384 58.379 1.005 RESID 834 (K): CB 32.143 32.143 31.738 0.405 RESID 834 (K): H 7.843 7.843 7.728 0.115 RESID 835 (I): N 118.537 118.537 119.573 -1.036 RESID 835 (I): HA 3.736 3.736 3.711 0.025 RESID 835 (I): CA 63.714 63.714 64.572 -0.858 RESID 835 (I): CB 37.825 37.825 37.843 -0.018 RESID 835 (I): H 7.315 7.315 7.164 0.151 RESID 836 (L): N 121.201 121.201 118.916 2.285 RESID 836 (L): HA 3.955 3.955 3.928 0.027 RESID 836 (L): CA 57.074 57.074 57.296 -0.222 RESID 836 (L): CB 42.415 42.415 41.989 0.426 RESID 836 (L): H 7.625 7.625 7.753 -0.128 RESID 837 (A): N 119.184 119.184 118.373 0.811 RESID 837 (A): HA 3.895 3.895 3.905 -0.010 RESID 837 (A): CA 53.301 53.301 53.881 -0.580 RESID 837 (A): CB 19.338 19.338 19.090 0.248 RESID 837 (A): H 8.099 8.099 7.518 0.581 RESID 838 (G): N 107.030 107.030 106.377 0.653 RESID 838 (G): CA 46.918 46.918 46.882 0.036 RESID 838 (G): H 7.676 7.676 8.471 -0.795 RESID 839 (D): N 122.291 122.291 124.678 -2.387 RESID 839 (D): HA 4.477 4.477 4.676 -0.199 RESID 839 (D): CA 54.511 54.511 53.864 0.647 RESID 839 (D): CB 40.181 40.181 41.671 -1.490 RESID 839 (D): H 8.704 8.704 8.115 0.589 RESID 840 (K): N 117.582 117.582 120.780 -3.198 RESID 840 (K): HA 4.301 4.301 4.445 -0.144 RESID 840 (K): CA 55.780 55.780 56.112 -0.332 RESID 840 (K): CB 33.710 33.710 33.223 0.487 RESID 840 (K): H 7.583 7.583 7.300 0.283 RESID 841 (N): N 116.678 116.678 117.137 -0.459 RESID 841 (N): HA 4.611 4.611 4.626 -0.015 RESID 841 (N): CA 53.466 53.466 54.469 -1.003 RESID 841 (N): CB 39.155 39.155 39.218 -0.063 RESID 841 (N): H 8.693 8.693 9.088 -0.395 RESID 842 (Y): N 112.236 112.236 113.880 -1.644 RESID 842 (Y): HA 4.986 4.986 4.761 0.225 RESID 842 (Y): CA 54.918 54.918 55.966 -1.048 RESID 842 (Y): CB 40.595 40.595 41.234 -0.639 RESID 842 (Y): H 6.637 6.637 7.073 -0.436 RESID 843 (I): N 115.475 115.475 121.901 -6.426 RESID 843 (I): HA 4.792 4.792 4.519 0.274 RESID 843 (I): CA 58.957 58.957 58.403 0.554 RESID 843 (I): CB 43.009 43.009 42.835 0.174 RESID 843 (I): H 8.630 8.630 9.306 -0.676 RESID 844 (T): N 117.169 117.169 118.918 -1.749 RESID 844 (T): HA 5.370 5.370 5.201 0.169 RESID 844 (T): CA 60.177 60.177 60.621 -0.444 RESID 844 (T): CB 71.088 71.088 70.632 0.456 RESID 844 (T): H 9.330 9.330 9.426 -0.096 RESID 845 (M): N 119.860 119.860 120.729 -0.869 RESID 845 (M): HA 3.824 3.824 3.943 -0.119 RESID 845 (M): CA 60.321 60.321 60.316 0.005 RESID 845 (M): CB 33.030 33.030 32.046 0.984 RESID 845 (M): H 8.556 8.556 8.656 -0.100 RESID 846 (D): N 116.363 116.363 118.537 -2.174 RESID 846 (D): HA 4.280 4.280 4.388 -0.108 RESID 846 (D): CA 57.404 57.404 56.569 0.835 RESID 846 (D): CB 40.584 40.584 40.607 -0.023 RESID 846 (D): H 8.377 8.377 8.585 -0.208 RESID 847 (E): N 120.577 120.577 118.244 2.333 RESID 847 (E): HA 3.854 3.854 4.111 -0.257 RESID 847 (E): CA 59.657 59.657 58.790 0.867 RESID 847 (E): CB 29.660 29.660 29.979 -0.319 RESID 847 (E): H 7.855 7.855 7.648 0.207 RESID 848 (L): N 118.714 118.714 120.261 -1.547 RESID 848 (L): HA 3.822 3.822 3.881 -0.059 RESID 848 (L): CA 58.725 58.725 57.771 0.954 RESID 848 (L): CB 42.457 42.457 41.704 0.753 RESID 848 (L): H 7.849 7.849 7.483 0.366 RESID 849 (R): N 113.972 113.972 115.636 -1.664 RESID 849 (R): HA 3.924 3.924 4.427 -0.503 RESID 849 (R): CA 58.595 58.595 57.375 1.220 RESID 849 (R): CB 30.100 30.100 29.522 0.578 RESID 849 (R): H 8.053 8.053 7.896 0.157 RESID 850 (R): N 118.178 118.178 118.831 -0.653 RESID 850 (R): HA 4.193 4.193 4.320 -0.127 RESID 850 (R): CA 58.245 58.245 57.944 0.301 RESID 850 (R): CB 31.120 31.120 31.148 -0.028 RESID 850 (R): H 7.743 7.743 7.417 0.326 RESID 851 (E): N 115.518 115.518 118.288 -2.770 RESID 851 (E): HA 4.350 4.350 4.390 -0.040 RESID 851 (E): CA 56.886 56.886 57.356 -0.470 RESID 851 (E): CB 31.590 31.590 31.041 0.549 RESID 851 (E): H 7.596 7.596 7.758 -0.162 RESID 852 (L): N 119.148 119.148 122.500 -3.352 RESID 852 (L): HA 4.894 4.894 5.021 -0.127 RESID 852 (L): CA 52.174 52.174 50.776 1.398 RESID 852 (L): CB 42.469 42.469 41.431 1.038 RESID 852 (L): H 7.890 7.890 8.047 -0.157 RESID 853 (P): HA 4.347 4.347 4.541 -0.194 RESID 853 (P): CA 65.119 65.119 63.758 1.361 RESID 853 (P): CB 31.631 31.631 30.630 1.001 RESID 854 (P): HA 4.270 4.270 4.494 -0.224 RESID 854 (P): CA 66.336 66.336 61.871 4.465 RESID 854 (P): CB 32.256 32.256 33.237 -0.981 RESID 855 (D): N 114.865 114.865 119.022 -4.157 RESID 855 (D): HA 4.349 4.349 4.275 0.074 RESID 855 (D): CA 56.913 56.913 57.188 -0.275 RESID 855 (D): CB 39.244 39.244 40.692 -1.448 RESID 855 (D): H 8.801 8.801 8.311 0.490 RESID 856 (Q): N 121.465 121.465 118.584 2.881 RESID 856 (Q): HA 4.199 4.199 4.280 -0.081 RESID 856 (Q): CA 58.317 58.317 59.553 -1.236 RESID 856 (Q): CB 29.247 29.247 28.317 0.930 RESID 856 (Q): H 7.472 7.472 8.611 -1.139 RESID 857 (A): N 122.805 122.805 122.003 0.802 RESID 857 (A): HA 3.799 3.799 3.939 -0.140 RESID 857 (A): CA 56.303 56.303 55.807 0.496 RESID 857 (A): CB 17.944 17.944 18.280 -0.336 RESID 857 (A): H 8.882 8.882 8.206 0.676 RESID 858 (E): N 114.094 114.094 118.771 -4.677 RESID 858 (E): HA 4.024 4.024 4.025 -0.001 RESID 858 (E): CA 58.682 58.682 58.457 0.225 RESID 858 (E): CB 28.639 28.639 29.161 -0.522 RESID 858 (E): H 8.155 8.155 7.708 0.447 RESID 859 (Y): N 120.665 120.665 122.411 -1.746 RESID 859 (Y): HA 4.084 4.084 4.151 -0.067 RESID 859 (Y): CA 61.006 61.006 61.199 -0.193 RESID 859 (Y): CB 38.687 38.687 38.031 0.656 RESID 859 (Y): H 7.708 7.708 8.576 -0.868 RESID 860 (C): N 115.812 115.812 117.130 -1.318 RESID 860 (C): HA 4.158 4.158 3.407 0.751 RESID 860 (C): CA 64.254 64.254 63.589 0.665 RESID 860 (C): CB 27.304 27.304 26.873 0.431 RESID 860 (C): H 8.113 8.113 7.544 0.569 RESID 861 (I): N 120.078 120.078 119.385 0.693 RESID 861 (I): HA 3.339 3.339 3.585 -0.246 RESID 861 (I): CA 65.643 65.643 65.194 0.449 RESID 861 (I): CB 38.714 38.714 37.908 0.806 RESID 861 (I): H 8.453 8.453 7.768 0.685 RESID 862 (A): N 116.691 116.691 121.129 -4.438 RESID 862 (A): HA 4.209 4.209 4.022 0.187 RESID 862 (A): CA 53.222 53.222 54.567 -1.345 RESID 862 (A): CB 19.002 19.002 19.229 -0.227 RESID 862 (A): H 7.307 7.307 8.135 -0.828 RESID 863 (R): N 117.226 117.226 116.093 1.133 RESID 863 (R): HA 4.274 4.274 4.424 -0.150 RESID 863 (R): CA 56.051 56.051 57.108 -1.058 RESID 863 (R): CB 31.389 31.389 30.592 0.797 RESID 863 (R): H 7.358 7.358 7.594 -0.236 RESID 864 (M): N 117.583 117.583 118.440 -0.857 RESID 864 (M): HA 4.561 4.561 4.431 0.130 RESID 864 (M): CA 54.927 54.927 56.258 -1.331 RESID 864 (M): CB 37.418 37.418 33.935 3.482 RESID 864 (M): H 7.153 7.153 7.446 -0.293 RESID 865 (A): N 124.643 124.643 127.196 -2.553 RESID 865 (A): HA 3.866 3.866 4.651 -0.785 RESID 865 (A): CA 49.194 49.194 49.996 -0.802 RESID 865 (A): CB 18.647 18.647 18.589 0.058 RESID 865 (A): H 8.557 8.557 8.300 0.257 RESID 866 (P): HA 4.496 4.496 4.535 -0.039 RESID 866 (P): CA 62.724 62.724 62.783 -0.059 RESID 866 (P): CB 31.980 31.980 30.360 1.620 RESID 867 (Y): N 122.461 122.461 126.196 -3.735 RESID 867 (Y): HA 4.728 4.728 4.433 0.295 RESID 867 (Y): CA 57.096 57.096 58.149 -1.053 RESID 867 (Y): CB 39.175 39.175 38.383 0.792 RESID 867 (Y): H 8.128 8.128 8.118 0.010 RESID 868 (T): HA 4.351 4.351 4.523 -0.172 RESID 868 (T): CA 60.271 60.271 60.070 0.201 RESID 868 (T): CB 68.737 68.737 70.874 -2.137 RESID 869 (G): CA 44.914 44.914 45.130 -0.216 RESID 870 (P): HA 4.329 4.329 4.453 -0.124 RESID 870 (P): CA 64.697 64.697 64.187 0.510 RESID 870 (P): CB 31.579 31.579 32.240 -0.661 RESID 871 (D): N 116.207 116.207 116.821 -0.614 RESID 871 (D): HA 4.604 4.604 4.666 -0.062 RESID 871 (D): CA 52.749 52.749 54.701 -1.952 RESID 871 (D): CB 38.929 38.929 41.104 -2.175 RESID 871 (D): H 9.267 9.267 8.305 0.962 RESID 872 (S): N 112.349 112.349 114.262 -1.913 RESID 872 (S): HA 3.497 3.497 3.965 -0.468 RESID 872 (S): CA 59.065 59.065 58.620 0.445 RESID 872 (S): CB 63.125 63.125 64.408 -1.283 RESID 872 (S): H 7.487 7.487 7.585 -0.098 RESID 873 (V): N 113.567 113.567 113.375 0.192 RESID 873 (V): HA 4.729 4.729 4.624 0.105 RESID 873 (V): CA 58.044 58.044 57.537 0.507 RESID 873 (V): CB 32.911 32.911 33.414 -0.503 RESID 873 (V): H 6.411 6.411 7.835 -1.424 RESID 874 (P): HA 4.296 4.296 4.381 -0.085 RESID 874 (P): CA 64.335 64.335 63.954 0.381 RESID 874 (P): CB 31.515 31.515 31.488 0.027 RESID 875 (G): N 112.118 112.118 110.387 1.731 RESID 875 (G): CA 45.557 45.557 44.925 0.631 RESID 875 (G): H 8.800 8.800 8.571 0.229 RESID 876 (A): N 120.262 120.262 122.543 -2.281 RESID 876 (A): HA 4.100 4.100 5.521 -1.421 RESID 876 (A): CA 53.073 53.073 50.510 2.563 RESID 876 (A): CB 20.508 20.508 21.602 -1.094 RESID 876 (A): H 7.762 7.762 7.557 0.205 RESID 877 (L): N 125.695 125.695 121.465 4.230 RESID 877 (L): HA 4.776 4.776 5.277 -0.501 RESID 877 (L): CA 54.269 54.269 53.682 0.587 RESID 877 (L): CB 44.799 44.799 47.110 -2.311 RESID 877 (L): H 9.595 9.595 9.252 0.343 RESID 878 (D): N 119.823 119.823 121.570 -1.747 RESID 878 (D): HA 4.879 4.879 4.367 0.512 RESID 878 (D): CA 51.997 51.997 52.615 -0.618 RESID 878 (D): CB 40.781 40.781 41.370 -0.589 RESID 878 (D): H 9.031 9.031 8.042 0.989 RESID 879 (Y): N 126.556 126.556 120.944 5.612 RESID 879 (Y): HA 4.591 4.591 4.359 0.232 RESID 879 (Y): CA 59.396 59.396 59.783 -0.387 RESID 879 (Y): CB 37.321 37.321 38.154 -0.833 RESID 879 (Y): H 7.456 7.456 7.848 -0.392 RESID 880 (M): N 119.958 119.958 112.742 7.216 RESID 880 (M): HA 4.605 4.605 4.875 -0.270 RESID 880 (M): CA 56.044 56.044 56.536 -0.492 RESID 880 (M): CB 30.101 30.101 33.820 -3.719 RESID 880 (M): H 7.627 7.627 7.660 -0.033 RESID 881 (S): N 114.328 114.328 115.948 -1.620 RESID 881 (S): HA 4.471 4.471 4.606 -0.135 RESID 881 (S): CA 58.917 58.917 57.287 1.630 RESID 881 (S): CB 64.447 64.447 63.720 0.727 RESID 881 (S): H 7.726 7.726 8.014 -0.288 RESID 882 (F): N 122.735 122.735 119.506 3.229 RESID 882 (F): HA 4.722 4.722 4.449 0.273 RESID 882 (F): CA 59.231 59.231 57.225 2.006 RESID 882 (F): CB 40.285 40.285 39.011 1.274 RESID 882 (F): H 7.385 7.385 7.631 -0.246 RESID 883 (S): N 120.156 120.156 116.796 3.360 RESID 883 (S): HA 4.299 4.299 4.545 -0.246 RESID 883 (S): CA 57.280 57.280 57.277 0.003 RESID 883 (S): CB 64.601 64.601 63.650 0.951 RESID 883 (S): H 7.472 7.472 8.733 -1.261 RESID 884 (T): N 110.683 110.683 121.948 -11.265 RESID 884 (T): HA 3.966 3.966 4.275 -0.309 RESID 884 (T): CA 63.465 63.465 63.327 0.138 RESID 884 (T): CB 68.899 68.899 68.565 0.334 RESID 884 (T): H 7.996 7.996 8.151 -0.155 RESID 885 (A): N 125.456 125.456 122.832 2.624 RESID 885 (A): HA 4.236 4.236 4.392 -0.156 RESID 885 (A): CA 52.030 52.030 51.582 0.448 RESID 885 (A): CB 19.225 19.225 18.876 0.349 RESID 885 (A): H 7.905 7.905 7.549 0.356 RESID 886 (L): N 120.638 120.638 116.471 4.167 RESID 886 (L): HA 4.002 4.002 3.845 0.157 RESID 886 (L): CA 55.462 55.462 55.803 -0.341 RESID 886 (L): CB 42.265 42.265 40.979 1.286 RESID 886 (L): H 8.079 8.079 7.250 0.829 RESID 887 (Y): N 121.526 121.526 117.738 3.788 RESID 887 (Y): HA 4.356 4.356 4.470 -0.114 RESID 887 (Y): CA 58.750 58.750 58.067 0.683 RESID 887 (Y): CB 38.569 38.569 38.148 0.422 RESID 887 (Y): H 8.267 8.267 7.897 0.370 RESID 888 (G): N 112.379 112.379 108.386 3.993 RESID 888 (G): CA 45.090 45.090 45.217 -0.127 RESID 888 (G): H 8.087 8.087 7.966 0.121 RESID 889 (E): N 120.255 120.255 119.110 1.145 RESID 889 (E): HA 4.256 4.256 4.236 0.020 RESID 889 (E): CA 56.445 56.445 57.830 -1.385 RESID 889 (E): CB 30.393 30.393 30.211 0.182 RESID 889 (E): H 7.994 7.994 8.678 -0.684 RESID 890 (S): N 116.375 116.375 112.373 4.002 RESID 890 (S): HA 4.415 4.415 4.514 -0.099 RESID 890 (S): CA 58.204 58.204 57.653 0.551 RESID 890 (S): CB 63.913 63.913 65.320 -1.407 RESID 890 (S): H 8.329 8.329 7.596 0.733 RESID 891 (D): N 123.017 123.017 120.246 2.771 RESID 891 (D): HA 4.610 4.610 4.517 0.093 RESID 891 (D): CA 54.371 54.371 55.393 -1.022 RESID 891 (D): CB 41.013 41.013 40.061 0.952 RESID 891 (D): H 8.394 8.394 8.680 -0.286 N HA C CA CB H RESID 743 (I): 0.644 0.349 ----- -1.565 0.475 0.226 RESID 744 (S): -0.154 -0.243 ----- 0.286 -0.827 0.519 RESID 745 (Q): 0.263 -0.174 ----- -0.395 -0.135 -0.088 RESID 746 (E): -0.350 -0.157 ----- 1.506 -0.446 0.233 RESID 747 (Q): -0.083 -0.350 ----- -0.503 0.412 -0.362 RESID 748 (M): 4.207 -0.262 ----- -1.078 -1.512 0.461 RESID 749 (N): -1.010 -0.038 ----- -0.008 -1.269 0.757 RESID 750 (E): 3.273 0.054 ----- 0.765 -0.230 -0.619 RESID 751 (F): -2.286 0.657 ----- -1.265 -1.727 0.186 RESID 752 (R): 0.464 0.178 ----- 1.381 1.239 0.992 RESID 753 (A): -1.228 -0.285 ----- 0.946 -0.024 0.274 RESID 754 (S): 0.352 0.224 ----- 2.797 0.730 0.431 RESID 755 (F): 2.356 -0.470 ----- 2.924 1.260 0.857 RESID 756 (N): -0.817 0.333 ----- 2.915 -1.006 1.028 RESID 757 (H): -1.180 -0.224 ----- 0.414 -0.010 0.733 RESID 758 (F): -2.956 -0.235 ----- 2.311 -1.781 0.166 RESID 759 (D): 0.092 0.064 ----- -2.809 -2.337 -0.347 RESID 760 (R): -2.634 -0.305 ----- -0.304 -0.459 -0.504 RESID 761 (D): 0.382 -0.219 ----- -1.263 -1.428 -0.137 RESID 762 (H): -2.377 -0.134 ----- -0.478 -2.665 -0.194 RESID 763 (S): 0.993 -0.096 ----- 0.044 1.042 0.042 RESID 764 (G): 6.516 ----- ----- -0.186 ----- 2.227 RESID 765 (T): -3.811 0.158 ----- -1.782 1.419 -0.285 RESID 766 (L): 1.234 0.158 ----- -2.032 -1.554 0.485 RESID 767 (G): 2.296 ----- ----- 0.420 ----- 0.001 RESID 768 (P): ----- -0.182 ----- 1.117 -0.133 ----- RESID 769 (E): -2.024 -0.089 ----- 0.788 -0.414 -0.355 RESID 770 (E): 2.852 0.024 ----- 0.046 1.418 -0.581 RESID 771 (F): -4.753 -0.026 ----- -2.430 -0.571 0.193 RESID 772 (K): 0.538 -0.616 ----- 2.433 1.188 0.423 RESID 773 (A): -2.375 -0.138 ----- 1.017 -1.342 -0.207 RESID 774 (C): 2.382 -0.328 ----- -0.377 -0.972 -0.107 RESID 775 (L): 0.687 0.256 ----- 1.644 -0.299 0.562 RESID 776 (I): 2.794 1.879 ----- 1.189 0.894 1.732 RESID 777 (S): 5.990 0.077 ----- 1.629 -0.132 0.491 RESID 778 (L): 4.519 0.150 ----- 0.952 0.174 0.647 RESID 779 (G): -0.552 ----- ----- 0.477 ----- 0.628 RESID 780 (Y): 1.726 -0.442 ----- 4.744 -0.316 0.585 RESID 781 (D): 3.434 -0.014 ----- -1.126 -0.929 -0.323 RESID 782 (I): 10.625 -0.127 ----- 0.533 -4.192 0.505 RESID 783 (G): 5.837 ----- ----- 0.120 ----- -0.114 RESID 784 (N): -1.090 0.064 ----- -0.715 0.070 -0.198 RESID 785 (D): -0.655 -0.287 ----- 0.735 -3.117 0.415 RESID 786 (P): ----- -0.050 ----- 0.930 -0.262 ----- RESID 787 (Q): -0.068 0.051 ----- 0.457 -0.250 -0.100 RESID 788 (G): 5.345 ----- ----- 0.652 ----- 0.281 RESID 789 (E): -0.235 -0.172 ----- -0.020 0.156 -0.051 RESID 790 (A): 0.646 0.074 ----- -0.214 -0.591 0.493 RESID 791 (E): 3.812 0.574 ----- -0.458 -0.467 0.639 RESID 792 (F): -1.012 -0.288 ----- 0.870 -0.057 0.070 RESID 793 (A): -2.101 0.668 ----- 0.295 -0.089 0.102 RESID 794 (R): 2.113 -0.065 ----- 0.363 -0.119 0.644 RESID 795 (I): 0.599 -0.302 ----- 0.482 -0.012 0.472 RESID 796 (M): 0.626 0.479 ----- -1.779 -1.571 0.323 RESID 797 (S): 2.101 -0.200 ----- 1.668 -0.391 0.154 RESID 798 (I): 4.280 -0.325 ----- 0.991 0.384 -0.196 RESID 799 (V): -1.975 0.140 ----- 1.389 1.020 0.084 RESID 800 (D): 1.769 0.279 ----- 1.499 0.106 0.309 RESID 801 (P): ----- -0.021 ----- 0.702 -0.159 ----- RESID 802 (N): -0.572 0.063 ----- 0.088 -1.046 0.792 RESID 803 (R): 1.491 -0.450 ----- -0.034 -0.992 -0.244 RESID 804 (L): 6.530 -0.499 ----- 2.001 1.501 2.869 RESID 805 (G): 4.177 ----- ----- -0.761 ----- 2.671 RESID 806 (V): -5.448 0.284 ----- -0.841 2.429 -0.386 RESID 807 (V): 0.606 -0.008 ----- 0.241 0.830 0.309 RESID 808 (T): 0.367 0.004 ----- 1.714 -0.760 0.215 RESID 809 (F): 3.629 -0.833 ----- 0.453 0.609 1.220 RESID 810 (Q): 0.178 -0.623 ----- 0.797 -0.438 0.693 RESID 811 (A): -0.559 -0.160 ----- 1.237 0.017 0.036 RESID 812 (F): 0.834 -0.511 ----- -0.385 1.034 -0.008 RESID 813 (I): -0.819 -0.834 ----- 0.447 -0.185 0.467 RESID 814 (D): 2.991 -0.145 ----- -0.146 -0.560 0.286 RESID 815 (F): 0.299 -0.253 ----- 0.456 0.172 -0.017 RESID 816 (M): -1.647 -0.281 ----- -1.612 -1.657 0.337 RESID 817 (S): 2.137 -0.163 ----- 0.212 -0.280 -0.340 RESID 818 (R): 0.243 -0.070 ----- 0.621 0.807 -0.646 RESID 819 (E): 1.311 -0.006 ----- -1.192 1.382 0.453 RESID 820 (T): 1.403 0.151 ----- -0.608 0.871 0.410 RESID 821 (A): 2.769 -0.160 ----- 2.358 -1.609 0.541 RESID 822 (D): 1.448 0.231 ----- 1.119 -0.734 0.210 RESID 823 (T): -0.608 -0.420 ----- 1.306 -2.774 -0.105 RESID 824 (D): 0.726 0.158 ----- -2.851 0.486 -0.617 RESID 825 (T): 4.194 -0.208 ----- -0.987 0.537 -0.293 RESID 826 (A): 0.707 0.011 ----- 0.051 0.164 0.716 RESID 827 (D): -0.400 -0.029 ----- -0.922 -0.500 0.410 RESID 828 (Q): 2.267 -0.035 ----- -0.427 -0.146 0.484 RESID 829 (V): 0.328 -0.263 ----- 0.533 0.209 0.725 RESID 830 (M): 1.710 0.817 ----- 0.421 0.763 0.515 RESID 831 (A): -1.281 0.067 ----- 0.194 0.048 0.410 RESID 832 (S): -1.187 0.082 ----- -0.223 -0.239 0.087 RESID 833 (F): 1.113 -0.431 ----- 0.739 0.300 0.284 RESID 834 (K): -1.637 0.179 ----- 1.005 0.405 0.115 RESID 835 (I): -1.036 0.025 ----- -0.858 -0.018 0.151 RESID 836 (L): 2.285 0.027 ----- -0.222 0.426 -0.128 RESID 837 (A): 0.811 -0.010 ----- -0.580 0.248 0.581 RESID 838 (G): 0.653 ----- ----- 0.036 ----- -0.795 RESID 839 (D): -2.387 -0.199 ----- 0.647 -1.490 0.589 RESID 840 (K): -3.198 -0.144 ----- -0.332 0.487 0.283 RESID 841 (N): -0.459 -0.015 ----- -1.003 -0.063 -0.395 RESID 842 (Y): -1.644 0.225 ----- -1.048 -0.639 -0.436 RESID 843 (I): -6.426 0.274 ----- 0.554 0.174 -0.676 RESID 844 (T): -1.749 0.169 ----- -0.444 0.456 -0.096 RESID 845 (M): -0.869 -0.119 ----- 0.005 0.984 -0.100 RESID 846 (D): -2.174 -0.108 ----- 0.835 -0.023 -0.208 RESID 847 (E): 2.333 -0.257 ----- 0.867 -0.319 0.207 RESID 848 (L): -1.547 -0.059 ----- 0.954 0.753 0.366 RESID 849 (R): -1.664 -0.503 ----- 1.220 0.578 0.157 RESID 850 (R): -0.653 -0.127 ----- 0.301 -0.028 0.326 RESID 851 (E): -2.770 -0.040 ----- -0.470 0.549 -0.162 RESID 852 (L): -3.352 -0.127 ----- 1.398 1.038 -0.157 RESID 853 (P): ----- -0.194 ----- 1.361 1.001 ----- RESID 854 (P): ----- -0.224 ----- 4.465 -0.981 ----- RESID 855 (D): -4.157 0.074 ----- -0.275 -1.448 0.490 RESID 856 (Q): 2.881 -0.081 ----- -1.236 0.930 -1.139 RESID 857 (A): 0.802 -0.140 ----- 0.496 -0.336 0.676 RESID 858 (E): -4.677 -0.001 ----- 0.225 -0.522 0.447 RESID 859 (Y): -1.746 -0.067 ----- -0.193 0.656 -0.868 RESID 860 (C): -1.318 0.751 ----- 0.665 0.431 0.569 RESID 861 (I): 0.693 -0.246 ----- 0.449 0.806 0.685 RESID 862 (A): -4.438 0.187 ----- -1.345 -0.227 -0.828 RESID 863 (R): 1.133 -0.150 ----- -1.058 0.797 -0.236 RESID 864 (M): -0.857 0.130 ----- -1.331 3.482 -0.293 RESID 865 (A): -2.553 -0.785 ----- -0.802 0.058 0.257 RESID 866 (P): ----- -0.039 ----- -0.059 1.620 ----- RESID 867 (Y): -3.735 0.295 ----- -1.053 0.792 0.010 RESID 868 (T): ----- -0.172 ----- 0.201 -2.137 ----- RESID 869 (G): ----- ----- ----- -0.216 ----- ----- RESID 870 (P): ----- -0.124 ----- 0.510 -0.661 ----- RESID 871 (D): -0.614 -0.062 ----- -1.952 -2.175 0.962 RESID 872 (S): -1.913 -0.468 ----- 0.445 -1.283 -0.098 RESID 873 (V): 0.192 0.105 ----- 0.507 -0.503 -1.424 RESID 874 (P): ----- -0.085 ----- 0.381 0.027 ----- RESID 875 (G): 1.731 ----- ----- 0.631 ----- 0.229 RESID 876 (A): -2.281 -1.421 ----- 2.563 -1.094 0.205 RESID 877 (L): 4.230 -0.501 ----- 0.587 -2.311 0.343 RESID 878 (D): -1.747 0.512 ----- -0.618 -0.589 0.989 RESID 879 (Y): 5.612 0.232 ----- -0.387 -0.833 -0.392 RESID 880 (M): 7.216 -0.270 ----- -0.492 -3.719 -0.033 RESID 881 (S): -1.620 -0.135 ----- 1.630 0.727 -0.288 RESID 882 (F): 3.229 0.273 ----- 2.006 1.274 -0.246 RESID 883 (S): 3.360 -0.246 ----- 0.003 0.951 -1.261 RESID 884 (T): -11.265 -0.309 ----- 0.138 0.334 -0.155 RESID 885 (A): 2.624 -0.156 ----- 0.448 0.349 0.356 RESID 886 (L): 4.167 0.157 ----- -0.341 1.286 0.829 RESID 887 (Y): 3.788 -0.114 ----- 0.683 0.422 0.370 RESID 888 (G): 3.993 ----- ----- -0.127 ----- 0.121 RESID 889 (E): 1.145 0.020 ----- -1.385 0.182 -0.684 RESID 890 (S): 4.002 -0.099 ----- 0.551 -1.407 0.733 RESID 891 (D): 2.771 0.093 ----- -1.022 0.952 -0.286 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 139 Average Difference: -0.461 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 160 Average Difference: 0.028 +/- 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: 1.226 ppm Count: 150 Average Difference: -0.227 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 140 Average Difference: 0.149 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 139 Average Difference: -0.192 +/- 0.610 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.741 -0.216 RESID 742 (S): CA 58.148 58.148 57.163 0.985 RESID 742 (S): CB 63.791 63.791 66.490 -2.699 RESID 743 (I): N 122.172 122.172 123.418 -1.246 RESID 743 (I): HA 4.362 4.362 4.134 0.228 RESID 743 (I): CA 60.421 60.421 62.215 -1.794 RESID 743 (I): CB 39.166 39.166 38.890 0.276 RESID 743 (I): H 8.132 8.132 8.565 -0.433 RESID 744 (S): N 123.144 123.144 122.480 0.664 RESID 744 (S): HA 4.449 4.449 4.570 -0.121 RESID 744 (S): CA 57.463 57.463 57.411 0.052 RESID 744 (S): CB 65.219 65.219 64.770 0.449 RESID 744 (S): H 8.848 8.848 8.395 0.453 RESID 745 (Q): N 121.619 121.619 122.010 -0.391 RESID 745 (Q): HA 3.952 3.952 4.139 -0.187 RESID 745 (Q): CA 58.768 58.768 59.123 -0.355 RESID 745 (Q): CB 28.512 28.512 28.817 -0.305 RESID 745 (Q): H 9.042 9.042 9.002 0.040 RESID 746 (E): N 118.648 118.648 119.729 -1.081 RESID 746 (E): HA 4.004 4.004 4.134 -0.130 RESID 746 (E): CA 60.223 60.223 59.593 0.630 RESID 746 (E): CB 28.854 28.854 28.928 -0.074 RESID 746 (E): H 8.721 8.721 7.795 0.926 RESID 747 (Q): N 120.463 120.463 119.624 0.839 RESID 747 (Q): HA 3.766 3.766 4.385 -0.619 RESID 747 (Q): CA 58.306 58.306 58.809 -0.503 RESID 747 (Q): CB 28.948 28.948 28.134 0.813 RESID 747 (Q): H 7.838 7.838 8.544 -0.706 RESID 748 (M): N 119.252 119.252 115.399 3.853 RESID 748 (M): HA 4.200 4.200 4.464 -0.264 RESID 748 (M): CA 58.096 58.096 59.329 -1.233 RESID 748 (M): CB 30.900 30.900 32.394 -1.494 RESID 748 (M): H 8.473 8.473 8.075 0.398 RESID 749 (N): N 117.740 117.740 118.042 -0.302 RESID 749 (N): HA 4.474 4.474 4.559 -0.085 RESID 749 (N): CA 55.795 55.795 55.496 0.299 RESID 749 (N): CB 37.413 37.413 38.608 -1.195 RESID 749 (N): H 8.334 8.334 7.643 0.691 RESID 750 (E): N 122.848 122.848 118.404 4.444 RESID 750 (E): HA 4.204 4.204 4.201 0.003 RESID 750 (E): CA 59.341 59.341 58.188 1.153 RESID 750 (E): CB 29.184 29.184 29.817 -0.633 RESID 750 (E): H 7.838 7.838 8.480 -0.642 RESID 751 (F): N 120.177 120.177 123.235 -3.058 RESID 751 (F): HA 5.021 5.021 4.341 0.680 RESID 751 (F): CA 58.353 58.353 60.105 -1.752 RESID 751 (F): CB 37.797 37.797 39.402 -1.605 RESID 751 (F): H 8.785 8.785 8.690 0.095 RESID 752 (R): N 120.528 120.528 119.711 0.817 RESID 752 (R): HA 4.160 4.160 3.996 0.164 RESID 752 (R): CA 59.704 59.704 58.574 1.130 RESID 752 (R): CB 29.968 29.968 28.865 1.103 RESID 752 (R): H 9.016 9.016 8.084 0.932 RESID 753 (A): N 121.112 121.112 122.478 -1.366 RESID 753 (A): HA 4.245 4.245 4.513 -0.268 RESID 753 (A): CA 55.331 55.331 54.379 0.952 RESID 753 (A): CB 17.823 17.823 17.892 -0.069 RESID 753 (A): H 8.100 8.100 7.975 0.125 RESID 754 (S): N 115.589 115.589 115.082 0.507 RESID 754 (S): HA 4.452 4.452 4.190 0.262 RESID 754 (S): CA 62.675 62.675 59.922 2.753 RESID 754 (S): CB 63.359 63.359 62.633 0.726 RESID 754 (S): H 8.391 8.391 7.919 0.472 RESID 755 (F): N 121.886 121.886 118.900 2.986 RESID 755 (F): HA 3.642 3.642 3.853 -0.211 RESID 755 (F): CA 61.964 61.964 59.137 2.827 RESID 755 (F): CB 39.822 39.822 38.687 1.135 RESID 755 (F): H 8.675 8.675 7.580 1.095 RESID 756 (N): N 113.618 113.618 113.392 0.226 RESID 756 (N): HA 4.427 4.427 4.332 0.095 RESID 756 (N): CA 55.611 55.611 52.496 3.115 RESID 756 (N): CB 37.838 37.838 38.456 -0.618 RESID 756 (N): H 8.593 8.593 7.654 0.939 RESID 757 (H): N 119.679 119.679 120.025 -0.346 RESID 757 (H): HA 4.079 4.079 4.233 -0.154 RESID 757 (H): CA 59.344 59.344 58.576 0.768 RESID 757 (H): CB 29.889 29.889 30.491 -0.602 RESID 757 (H): H 8.139 8.139 7.567 0.572 RESID 758 (F): N 113.051 113.051 116.435 -3.384 RESID 758 (F): HA 4.061 4.061 4.374 -0.313 RESID 758 (F): CA 60.697 60.697 58.214 2.483 RESID 758 (F): CB 38.735 38.735 40.334 -1.599 RESID 758 (F): H 7.585 7.585 7.473 0.112 RESID 759 (D): N 120.916 120.916 121.187 -0.271 RESID 759 (D): HA 4.509 4.509 4.435 0.074 RESID 759 (D): CA 52.171 52.171 54.924 -2.753 RESID 759 (D): CB 38.009 38.009 40.617 -2.608 RESID 759 (D): H 7.423 7.423 8.021 -0.598 RESID 760 (R): N 124.819 124.819 125.939 -1.120 RESID 760 (R): HA 3.768 3.768 4.062 -0.294 RESID 760 (R): CA 58.275 58.275 58.587 -0.312 RESID 760 (R): CB 30.249 30.249 30.583 -0.334 RESID 760 (R): H 7.781 7.781 8.274 -0.493 RESID 761 (D): N 113.673 113.673 113.831 -0.158 RESID 761 (D): HA 4.483 4.483 4.601 -0.118 RESID 761 (D): CA 51.977 51.977 53.210 -1.233 RESID 761 (D): CB 39.522 39.522 41.326 -1.804 RESID 761 (D): H 7.821 7.821 8.115 -0.294 RESID 762 (H): N 114.966 114.966 113.539 1.427 RESID 762 (H): HA 4.161 4.161 4.287 -0.126 RESID 762 (H): CA 56.618 56.618 56.970 -0.352 RESID 762 (H): CB 26.380 26.380 27.432 -1.052 RESID 762 (H): H 7.744 7.744 7.845 -0.101 RESID 763 (S): N 115.077 115.077 115.832 -0.755 RESID 763 (S): HA 4.336 4.336 4.252 0.084 RESID 763 (S): CA 59.860 59.860 60.141 -0.281 RESID 763 (S): CB 65.192 65.192 63.964 1.228 RESID 763 (S): H 8.726 8.726 8.653 0.073 RESID 764 (G): N 116.915 116.915 110.671 6.244 RESID 764 (G): CA 45.449 45.449 45.309 0.140 RESID 764 (G): H 11.017 11.017 9.091 1.926 RESID 765 (T): N 107.334 107.334 110.248 -2.914 RESID 765 (T): HA 4.829 4.829 5.122 -0.293 RESID 765 (T): CA 58.759 58.759 60.027 -1.268 RESID 765 (T): CB 73.383 73.383 72.221 1.162 RESID 765 (T): H 7.693 7.693 7.837 -0.144 RESID 766 (L): N 124.664 124.664 124.640 0.024 RESID 766 (L): HA 4.900 4.900 4.611 0.289 RESID 766 (L): CA 52.339 52.339 54.004 -1.665 RESID 766 (L): CB 42.339 42.339 42.421 -0.082 RESID 766 (L): H 9.209 9.209 8.755 0.454 RESID 767 (G): N 112.024 112.024 112.275 -0.251 RESID 767 (G): CA 44.123 44.123 43.815 0.308 RESID 767 (G): H 8.910 8.910 8.838 0.072 RESID 768 (P): HA 4.318 4.318 4.551 -0.234 RESID 768 (P): CA 67.127 67.127 66.237 0.890 RESID 768 (P): CB 32.029 32.029 32.111 -0.082 RESID 769 (E): N 115.246 115.246 118.843 -3.597 RESID 769 (E): HA 3.971 3.971 4.038 -0.067 RESID 769 (E): CA 59.621 59.621 58.989 0.631 RESID 769 (E): CB 28.628 28.628 29.498 -0.870 RESID 769 (E): H 8.622 8.622 9.004 -0.382 RESID 770 (E): N 121.127 121.127 119.486 1.641 RESID 770 (E): HA 4.272 4.272 4.174 0.098 RESID 770 (E): CA 58.497 58.497 59.016 -0.519 RESID 770 (E): CB 31.372 31.372 29.842 1.530 RESID 770 (E): H 7.493 7.493 7.831 -0.338 RESID 771 (F): N 117.688 117.688 122.103 -4.415 RESID 771 (F): HA 4.355 4.355 4.259 0.096 RESID 771 (F): CA 58.625 58.625 60.647 -2.022 RESID 771 (F): CB 38.810 38.810 39.438 -0.628 RESID 771 (F): H 9.110 9.110 8.919 0.191 RESID 772 (K): N 119.789 119.789 118.501 1.288 RESID 772 (K): HA 3.313 3.313 3.591 -0.278 RESID 772 (K): CA 60.672 60.672 58.376 2.296 RESID 772 (K): CB 31.979 31.979 30.759 1.220 RESID 772 (K): H 8.594 8.594 8.093 0.501 RESID 773 (A): N 118.461 118.461 120.474 -2.013 RESID 773 (A): HA 3.881 3.881 4.001 -0.120 RESID 773 (A): CA 55.013 55.013 54.072 0.941 RESID 773 (A): CB 17.629 17.629 19.084 -1.455 RESID 773 (A): H 7.231 7.231 7.456 -0.225 RESID 774 (C): N 120.913 120.913 118.387 2.526 RESID 774 (C): HA 2.435 2.435 2.887 -0.452 RESID 774 (C): CA 61.174 61.174 61.502 -0.328 RESID 774 (C): CB 26.215 26.215 26.591 -0.376 RESID 774 (C): H 7.498 7.498 7.438 0.060 RESID 775 (L): N 119.201 119.201 118.541 0.660 RESID 775 (L): HA 3.766 3.766 3.544 0.222 RESID 775 (L): CA 57.932 57.932 56.224 1.708 RESID 775 (L): CB 40.950 40.950 40.970 -0.020 RESID 775 (L): H 8.372 8.372 7.515 0.857 RESID 776 (I): N 121.051 121.051 118.388 2.663 RESID 776 (I): HA 4.090 4.090 2.364 1.726 RESID 776 (I): CA 65.244 65.244 64.036 1.208 RESID 776 (I): CB 37.991 37.991 37.239 0.752 RESID 776 (I): H 8.358 8.358 6.685 1.673 RESID 777 (S): N 119.109 119.109 113.719 5.390 RESID 777 (S): HA 4.291 4.291 4.195 0.096 RESID 777 (S): CA 61.725 61.725 60.479 1.246 RESID 777 (S): CB 62.995 62.995 63.054 -0.059 RESID 777 (S): H 7.822 7.822 7.318 0.504 RESID 778 (L): N 121.208 121.208 117.348 3.860 RESID 778 (L): HA 4.506 4.506 4.354 0.152 RESID 778 (L): CA 54.999 54.999 54.012 0.987 RESID 778 (L): CB 42.670 42.670 42.306 0.364 RESID 778 (L): H 7.671 7.671 7.014 0.657 RESID 779 (G): N 106.232 106.232 106.423 -0.191 RESID 779 (G): CA 45.287 45.287 44.942 0.345 RESID 779 (G): H 7.897 7.897 7.261 0.636 RESID 780 (Y): N 120.772 120.772 119.261 1.511 RESID 780 (Y): HA 4.142 4.142 4.588 -0.446 RESID 780 (Y): CA 59.231 59.231 55.226 4.005 RESID 780 (Y): CB 38.341 38.341 38.489 -0.148 RESID 780 (Y): H 8.072 8.072 7.429 0.643 RESID 781 (D): N 124.304 124.304 117.672 6.632 RESID 781 (D): HA 4.665 4.665 4.710 -0.045 RESID 781 (D): CA 53.148 53.148 53.426 -0.278 RESID 781 (D): CB 39.804 39.804 40.414 -0.610 RESID 781 (D): H 8.862 8.862 9.058 -0.196 RESID 782 (I): N 122.271 122.271 113.093 9.178 RESID 782 (I): HA 4.341 4.341 4.438 -0.097 RESID 782 (I): CA 58.992 58.992 59.054 -0.062 RESID 782 (I): CB 37.907 37.907 40.440 -2.533 RESID 782 (I): H 7.344 7.344 6.924 0.420 RESID 783 (G): N 112.322 112.322 105.995 6.327 RESID 783 (G): CA 44.523 44.523 44.264 0.259 RESID 783 (G): H 8.122 8.122 8.123 -0.001 RESID 784 (N): N 118.727 118.727 116.836 1.891 RESID 784 (N): HA 4.882 4.882 4.666 0.216 RESID 784 (N): CA 52.098 52.098 52.922 -0.825 RESID 784 (N): CB 37.424 37.424 38.973 -1.549 RESID 784 (N): H 8.452 8.452 8.700 -0.248 RESID 785 (D): N 119.826 119.826 118.932 0.894 RESID 785 (D): HA 4.778 4.778 4.586 0.192 RESID 785 (D): CA 52.164 52.164 53.441 -1.277 RESID 785 (D): CB 39.657 39.657 40.844 -1.187 RESID 785 (D): H 8.145 8.145 7.793 0.352 RESID 786 (P): HA 4.271 4.271 4.255 0.016 RESID 786 (P): CA 66.265 66.265 65.400 0.865 RESID 786 (P): CB 32.011 32.011 32.174 -0.163 RESID 787 (Q): N 118.097 118.097 118.651 -0.554 RESID 787 (Q): HA 4.141 4.141 4.110 0.031 RESID 787 (Q): CA 59.115 59.115 58.833 0.282 RESID 787 (Q): CB 27.732 27.732 27.228 0.504 RESID 787 (Q): H 8.409 8.409 8.504 -0.095 RESID 788 (G): N 113.421 113.421 107.977 5.444 RESID 788 (G): CA 47.317 47.317 46.678 0.639 RESID 788 (G): H 8.644 8.644 8.414 0.230 RESID 789 (E): N 121.223 121.223 121.392 -0.169 RESID 789 (E): HA 4.148 4.148 4.298 -0.150 RESID 789 (E): CA 59.344 59.344 59.456 -0.112 RESID 789 (E): CB 29.435 29.435 29.416 0.019 RESID 789 (E): H 8.514 8.514 8.771 -0.257 RESID 790 (A): N 122.879 122.879 122.529 0.350 RESID 790 (A): HA 4.247 4.247 4.183 0.065 RESID 790 (A): CA 54.907 54.907 55.158 -0.251 RESID 790 (A): CB 17.780 17.780 18.382 -0.602 RESID 790 (A): H 8.024 8.024 7.556 0.468 RESID 791 (E): N 122.622 122.622 119.011 3.611 RESID 791 (E): HA 4.687 4.687 4.109 0.578 RESID 791 (E): CA 58.134 58.134 58.584 -0.451 RESID 791 (E): CB 29.061 29.061 29.480 -0.419 RESID 791 (E): H 8.280 8.280 7.768 0.512 RESID 792 (F): N 119.949 119.949 121.431 -1.482 RESID 792 (F): HA 4.038 4.038 4.215 -0.177 RESID 792 (F): CA 61.812 61.812 61.063 0.749 RESID 792 (F): CB 38.598 38.598 38.476 0.122 RESID 792 (F): H 8.722 8.722 8.751 -0.029 RESID 793 (A): N 119.652 119.652 121.520 -1.868 RESID 793 (A): HA 3.854 3.854 3.258 0.596 RESID 793 (A): CA 54.902 54.902 54.460 0.442 RESID 793 (A): CB 17.628 17.628 17.801 -0.173 RESID 793 (A): H 8.163 8.163 7.862 0.301 RESID 794 (R): N 121.092 121.092 119.338 1.754 RESID 794 (R): HA 3.910 3.910 3.998 -0.088 RESID 794 (R): CA 59.471 59.471 59.139 0.332 RESID 794 (R): CB 30.092 30.092 30.075 0.017 RESID 794 (R): H 8.034 8.034 7.653 0.381 RESID 795 (I): N 121.394 121.394 120.645 0.749 RESID 795 (I): HA 3.388 3.388 3.756 -0.368 RESID 795 (I): CA 65.848 65.848 65.166 0.682 RESID 795 (I): CB 38.209 38.209 38.260 -0.051 RESID 795 (I): H 8.049 8.049 7.907 0.142 RESID 796 (M): N 119.012 119.012 118.759 0.253 RESID 796 (M): HA 4.155 4.155 3.975 0.180 RESID 796 (M): CA 56.470 56.470 58.173 -1.703 RESID 796 (M): CB 29.892 29.892 31.465 -1.573 RESID 796 (M): H 8.589 8.589 8.235 0.354 RESID 797 (S): N 114.132 114.132 112.906 1.226 RESID 797 (S): HA 4.097 4.097 4.266 -0.169 RESID 797 (S): CA 61.231 61.231 60.034 1.197 RESID 797 (S): CB 62.895 62.895 63.370 -0.475 RESID 797 (S): H 7.732 7.732 7.509 0.223 RESID 798 (I): N 120.873 120.873 117.638 3.235 RESID 798 (I): HA 3.818 3.818 4.101 -0.283 RESID 798 (I): CA 63.875 63.875 63.259 0.616 RESID 798 (I): CB 38.863 38.863 38.582 0.281 RESID 798 (I): H 7.352 7.352 7.670 -0.318 RESID 799 (V): N 110.552 110.552 112.354 -1.802 RESID 799 (V): HA 4.243 4.243 4.043 0.200 RESID 799 (V): CA 62.616 62.616 61.074 1.542 RESID 799 (V): CB 32.416 32.416 31.170 1.246 RESID 799 (V): H 7.648 7.648 7.780 -0.132 RESID 800 (D): N 119.435 119.435 119.830 -0.395 RESID 800 (D): HA 5.225 5.225 5.089 0.136 RESID 800 (D): CA 51.715 51.715 50.068 1.647 RESID 800 (D): CB 41.086 41.086 41.468 -0.382 RESID 800 (D): H 8.074 8.074 7.369 0.705 RESID 801 (P): HA 4.331 4.331 4.420 -0.089 RESID 801 (P): CA 64.819 64.819 64.034 0.785 RESID 801 (P): CB 31.689 31.689 31.937 -0.248 RESID 802 (N): N 115.164 115.164 116.028 -0.864 RESID 802 (N): HA 4.760 4.760 4.728 0.032 RESID 802 (N): CA 52.998 52.998 52.990 0.007 RESID 802 (N): CB 37.952 37.952 39.759 -1.807 RESID 802 (N): H 8.949 8.949 7.659 1.290 RESID 803 (R): N 117.446 117.446 116.109 1.337 RESID 803 (R): HA 3.830 3.830 4.061 -0.231 RESID 803 (R): CA 56.888 56.888 57.132 -0.244 RESID 803 (R): CB 26.354 26.354 27.210 -0.856 RESID 803 (R): H 7.958 7.958 7.995 -0.037 RESID 804 (L): N 123.307 123.307 114.992 8.315 RESID 804 (L): HA 4.156 4.156 4.700 -0.544 RESID 804 (L): CA 56.373 56.373 54.663 1.710 RESID 804 (L): CB 42.930 42.930 42.118 0.812 RESID 804 (L): H 10.591 10.591 8.306 2.285 RESID 805 (G): N 110.516 110.516 107.837 2.679 RESID 805 (G): CA 44.944 44.944 45.792 -0.848 RESID 805 (G): H 11.001 11.001 8.859 2.142 RESID 806 (V): N 109.840 109.840 115.567 -5.727 RESID 806 (V): HA 4.571 4.571 4.371 0.200 RESID 806 (V): CA 58.566 58.566 60.351 -1.785 RESID 806 (V): CB 36.853 36.853 35.065 1.788 RESID 806 (V): H 6.831 6.831 7.090 -0.259 RESID 807 (V): N 122.184 122.184 122.684 -0.500 RESID 807 (V): HA 4.167 4.167 4.303 -0.136 RESID 807 (V): CA 61.644 61.644 60.465 1.179 RESID 807 (V): CB 32.383 32.383 32.300 0.083 RESID 807 (V): H 9.007 9.007 8.842 0.165 RESID 808 (T): N 117.391 117.391 118.420 -1.029 RESID 808 (T): HA 4.593 4.593 4.595 -0.002 RESID 808 (T): CA 60.615 60.615 58.944 1.671 RESID 808 (T): CB 70.695 70.695 71.312 -0.617 RESID 808 (T): H 7.925 7.925 7.804 0.121 RESID 809 (F): N 122.236 122.236 119.120 3.116 RESID 809 (F): HA 3.640 3.640 4.479 -0.839 RESID 809 (F): CA 61.749 61.749 61.358 0.391 RESID 809 (F): CB 38.177 38.177 37.486 0.691 RESID 809 (F): H 9.349 9.349 8.099 1.250 RESID 810 (Q): N 116.788 116.788 117.139 -0.351 RESID 810 (Q): HA 3.598 3.598 4.210 -0.612 RESID 810 (Q): CA 58.582 58.582 58.064 0.518 RESID 810 (Q): CB 28.199 28.199 28.481 -0.282 RESID 810 (Q): H 8.572 8.572 7.934 0.638 RESID 811 (A): N 121.208 121.208 122.137 -0.929 RESID 811 (A): HA 4.119 4.119 4.183 -0.064 RESID 811 (A): CA 54.911 54.911 53.824 1.087 RESID 811 (A): CB 19.265 19.265 18.725 0.540 RESID 811 (A): H 7.667 7.667 7.676 -0.009 RESID 812 (F): N 119.805 119.805 118.765 1.040 RESID 812 (F): HA 3.980 3.980 4.415 -0.435 RESID 812 (F): CA 61.740 61.740 62.080 -0.339 RESID 812 (F): CB 39.670 39.670 38.786 0.884 RESID 812 (F): H 8.400 8.400 8.333 0.067 RESID 813 (I): N 118.098 118.098 118.488 -0.390 RESID 813 (I): HA 3.146 3.146 3.976 -0.830 RESID 813 (I): CA 63.299 63.299 62.632 0.667 RESID 813 (I): CB 36.202 36.202 36.303 -0.101 RESID 813 (I): H 8.364 8.364 7.872 0.492 RESID 814 (D): N 123.528 123.528 120.729 2.799 RESID 814 (D): HA 4.196 4.196 4.315 -0.119 RESID 814 (D): CA 57.680 57.680 57.890 -0.210 RESID 814 (D): CB 40.236 40.236 40.814 -0.578 RESID 814 (D): H 8.221 8.221 7.882 0.339 RESID 815 (F): N 120.584 120.584 120.202 0.382 RESID 815 (F): HA 4.129 4.129 4.415 -0.286 RESID 815 (F): CA 61.084 61.084 60.551 0.533 RESID 815 (F): CB 39.698 39.698 39.593 0.105 RESID 815 (F): H 7.887 7.887 7.853 0.034 RESID 816 (M): N 116.960 116.960 118.178 -1.218 RESID 816 (M): HA 3.782 3.782 4.056 -0.274 RESID 816 (M): CA 55.662 55.662 57.112 -1.450 RESID 816 (M): CB 30.033 30.033 31.642 -1.609 RESID 816 (M): H 8.372 8.372 8.039 0.333 RESID 817 (S): N 114.277 114.277 112.220 2.057 RESID 817 (S): HA 4.194 4.194 4.386 -0.192 RESID 817 (S): CA 60.521 60.521 59.806 0.715 RESID 817 (S): CB 63.185 63.185 63.535 -0.350 RESID 817 (S): H 8.074 8.074 8.208 -0.134 RESID 818 (R): N 121.493 121.493 121.389 0.104 RESID 818 (R): HA 4.124 4.124 4.071 0.053 RESID 818 (R): CA 57.684 57.684 58.654 -0.970 RESID 818 (R): CB 30.315 30.315 29.587 0.728 RESID 818 (R): H 7.288 7.288 7.936 -0.648 RESID 819 (E): N 119.737 119.737 118.789 0.948 RESID 819 (E): HA 4.101 4.101 4.089 0.012 RESID 819 (E): CA 57.066 57.066 58.834 -1.768 RESID 819 (E): CB 30.491 30.491 29.197 1.294 RESID 819 (E): H 8.045 8.045 7.693 0.352 RESID 820 (T): N 112.128 112.128 108.185 3.943 RESID 820 (T): HA 4.280 4.280 3.757 0.523 RESID 820 (T): CA 62.055 62.055 62.516 -0.461 RESID 820 (T): CB 69.828 69.828 68.927 0.901 RESID 820 (T): H 7.760 7.760 7.324 0.436 RESID 821 (A): N 126.098 126.098 122.950 3.148 RESID 821 (A): HA 4.284 4.284 4.397 -0.113 RESID 821 (A): CA 52.726 52.726 51.000 1.726 RESID 821 (A): CB 19.304 19.304 20.425 -1.121 RESID 821 (A): H 7.957 7.957 7.356 0.601 RESID 822 (D): N 119.904 119.904 120.234 -0.330 RESID 822 (D): HA 4.613 4.613 4.639 -0.026 RESID 822 (D): CA 54.335 54.335 54.910 -0.575 RESID 822 (D): CB 41.032 41.032 41.421 -0.389 RESID 822 (D): H 8.352 8.352 8.411 -0.059 RESID 823 (T): N 114.142 114.142 117.193 -3.051 RESID 823 (T): HA 4.278 4.278 4.596 -0.318 RESID 823 (T): CA 62.117 62.117 60.537 1.580 RESID 823 (T): CB 69.584 69.584 71.246 -1.662 RESID 823 (T): H 8.079 8.079 7.848 0.231 RESID 824 (D): N 123.261 123.261 121.373 1.888 RESID 824 (D): HA 4.657 4.657 4.536 0.121 RESID 824 (D): CA 54.786 54.786 56.588 -1.802 RESID 824 (D): CB 41.085 41.085 41.279 -0.194 RESID 824 (D): H 8.431 8.431 8.788 -0.357 RESID 825 (T): N 114.932 114.932 112.953 1.979 RESID 825 (T): HA 4.161 4.161 4.123 0.038 RESID 825 (T): CA 63.109 63.109 65.038 -1.929 RESID 825 (T): CB 69.455 69.455 68.662 0.793 RESID 825 (T): H 8.155 8.155 8.607 -0.452 RESID 826 (A): N 124.961 124.961 124.833 0.128 RESID 826 (A): HA 4.160 4.160 4.021 0.139 RESID 826 (A): CA 54.392 54.392 54.339 0.053 RESID 826 (A): CB 18.610 18.610 18.036 0.574 RESID 826 (A): H 8.379 8.379 8.174 0.205 RESID 827 (D): N 117.765 117.765 117.671 0.094 RESID 827 (D): HA 4.425 4.425 4.333 0.092 RESID 827 (D): CA 56.051 56.051 57.003 -0.952 RESID 827 (D): CB 40.559 40.559 41.037 -0.478 RESID 827 (D): H 8.250 8.250 7.797 0.453 RESID 828 (Q): N 120.523 120.523 117.931 2.592 RESID 828 (Q): HA 4.091 4.091 4.124 -0.033 RESID 828 (Q): CA 57.814 57.814 58.025 -0.211 RESID 828 (Q): CB 28.549 28.549 28.993 -0.444 RESID 828 (Q): H 8.076 8.076 7.794 0.282 RESID 829 (V): N 120.970 120.970 118.763 2.207 RESID 829 (V): HA 3.525 3.525 3.905 -0.380 RESID 829 (V): CA 65.194 65.194 63.939 1.255 RESID 829 (V): CB 31.541 31.541 32.380 -0.839 RESID 829 (V): H 8.051 8.051 7.371 0.680 RESID 830 (M): N 119.572 119.572 118.119 1.453 RESID 830 (M): HA 4.006 4.006 3.675 0.331 RESID 830 (M): CA 57.977 57.977 56.860 1.117 RESID 830 (M): CB 31.995 31.995 30.682 1.313 RESID 830 (M): H 8.110 8.110 8.213 -0.103 RESID 831 (A): N 121.059 121.059 122.724 -1.665 RESID 831 (A): HA 4.045 4.045 3.913 0.132 RESID 831 (A): CA 54.501 54.501 54.043 0.458 RESID 831 (A): CB 18.067 18.067 17.661 0.406 RESID 831 (A): H 7.836 7.836 7.956 -0.120 RESID 832 (S): N 114.256 114.256 115.662 -1.406 RESID 832 (S): HA 4.141 4.141 4.016 0.125 RESID 832 (S): CA 60.845 60.845 61.063 -0.218 RESID 832 (S): CB 62.613 62.613 62.817 -0.204 RESID 832 (S): H 7.714 7.714 7.656 0.058 RESID 833 (F): N 121.847 121.847 120.893 0.954 RESID 833 (F): HA 3.823 3.823 4.181 -0.358 RESID 833 (F): CA 58.627 58.627 58.516 0.111 RESID 833 (F): CB 38.127 38.127 37.620 0.507 RESID 833 (F): H 7.740 7.740 7.490 0.250 RESID 834 (K): N 118.759 118.759 119.926 -1.167 RESID 834 (K): HA 3.589 3.589 3.522 0.067 RESID 834 (K): CA 59.384 59.384 58.332 1.052 RESID 834 (K): CB 32.143 32.143 31.806 0.337 RESID 834 (K): H 7.843 7.843 7.800 0.043 RESID 835 (I): N 118.537 118.537 119.819 -1.282 RESID 835 (I): HA 3.736 3.736 3.771 -0.035 RESID 835 (I): CA 63.714 63.714 64.480 -0.766 RESID 835 (I): CB 37.825 37.825 38.016 -0.191 RESID 835 (I): H 7.315 7.315 7.266 0.049 RESID 836 (L): N 121.201 121.201 119.903 1.298 RESID 836 (L): HA 3.955 3.955 3.820 0.135 RESID 836 (L): CA 57.074 57.074 57.355 -0.281 RESID 836 (L): CB 42.415 42.415 42.151 0.264 RESID 836 (L): H 7.625 7.625 8.152 -0.527 RESID 837 (A): N 119.184 119.184 117.935 1.249 RESID 837 (A): HA 3.895 3.895 3.935 -0.040 RESID 837 (A): CA 53.301 53.301 54.012 -0.711 RESID 837 (A): CB 19.338 19.338 18.991 0.347 RESID 837 (A): H 8.099 8.099 7.655 0.444 RESID 838 (G): N 107.030 107.030 106.556 0.474 RESID 838 (G): CA 46.918 46.918 46.773 0.145 RESID 838 (G): H 7.676 7.676 8.360 -0.684 RESID 839 (D): N 122.291 122.291 124.621 -2.330 RESID 839 (D): HA 4.477 4.477 4.781 -0.304 RESID 839 (D): CA 54.511 54.511 54.091 0.420 RESID 839 (D): CB 40.181 40.181 42.257 -2.076 RESID 839 (D): H 8.704 8.704 8.158 0.546 RESID 840 (K): N 117.582 117.582 120.885 -3.303 RESID 840 (K): HA 4.301 4.301 4.365 -0.064 RESID 840 (K): CA 55.780 55.780 56.087 -0.307 RESID 840 (K): CB 33.710 33.710 32.964 0.746 RESID 840 (K): H 7.583 7.583 7.334 0.249 RESID 841 (N): N 116.678 116.678 115.582 1.096 RESID 841 (N): HA 4.611 4.611 4.613 -0.002 RESID 841 (N): CA 53.466 53.466 53.924 -0.458 RESID 841 (N): CB 39.155 39.155 39.046 0.109 RESID 841 (N): H 8.693 8.693 8.972 -0.279 RESID 842 (Y): N 112.236 112.236 114.149 -1.913 RESID 842 (Y): HA 4.986 4.986 4.719 0.267 RESID 842 (Y): CA 54.918 54.918 55.972 -1.054 RESID 842 (Y): CB 40.595 40.595 40.624 -0.029 RESID 842 (Y): H 6.637 6.637 7.299 -0.662 RESID 843 (I): N 115.475 115.475 120.863 -5.388 RESID 843 (I): HA 4.792 4.792 4.618 0.174 RESID 843 (I): CA 58.957 58.957 58.232 0.725 RESID 843 (I): CB 43.009 43.009 42.919 0.090 RESID 843 (I): H 8.630 8.630 9.188 -0.558 RESID 844 (T): N 117.169 117.169 118.395 -1.226 RESID 844 (T): HA 5.370 5.370 5.187 0.183 RESID 844 (T): CA 60.177 60.177 60.620 -0.443 RESID 844 (T): CB 71.088 71.088 70.637 0.451 RESID 844 (T): H 9.330 9.330 9.318 0.012 RESID 845 (M): N 119.860 119.860 120.100 -0.240 RESID 845 (M): HA 3.824 3.824 3.983 -0.159 RESID 845 (M): CA 60.321 60.321 60.407 -0.086 RESID 845 (M): CB 33.030 33.030 32.165 0.865 RESID 845 (M): H 8.556 8.556 8.749 -0.193 RESID 846 (D): N 116.363 116.363 117.899 -1.536 RESID 846 (D): HA 4.280 4.280 4.485 -0.205 RESID 846 (D): CA 57.404 57.404 56.547 0.857 RESID 846 (D): CB 40.584 40.584 40.551 0.033 RESID 846 (D): H 8.377 8.377 8.715 -0.338 RESID 847 (E): N 120.577 120.577 119.301 1.276 RESID 847 (E): HA 3.854 3.854 4.129 -0.275 RESID 847 (E): CA 59.657 59.657 58.808 0.849 RESID 847 (E): CB 29.660 29.660 29.964 -0.304 RESID 847 (E): H 7.855 7.855 7.632 0.223 RESID 848 (L): N 118.714 118.714 119.757 -1.043 RESID 848 (L): HA 3.822 3.822 4.033 -0.211 RESID 848 (L): CA 58.725 58.725 57.721 1.004 RESID 848 (L): CB 42.457 42.457 42.068 0.389 RESID 848 (L): H 7.849 7.849 7.537 0.312 RESID 849 (R): N 113.972 113.972 114.654 -0.682 RESID 849 (R): HA 3.924 3.924 4.429 -0.505 RESID 849 (R): CA 58.595 58.595 56.944 1.651 RESID 849 (R): CB 30.100 30.100 29.134 0.966 RESID 849 (R): H 8.053 8.053 7.894 0.159 RESID 850 (R): N 118.178 118.178 117.639 0.539 RESID 850 (R): HA 4.193 4.193 4.443 -0.250 RESID 850 (R): CA 58.245 58.245 57.370 0.875 RESID 850 (R): CB 31.120 31.120 31.459 -0.338 RESID 850 (R): H 7.743 7.743 7.956 -0.213 RESID 851 (E): N 115.518 115.518 119.739 -4.221 RESID 851 (E): HA 4.350 4.350 4.371 -0.021 RESID 851 (E): CA 56.886 56.886 57.362 -0.476 RESID 851 (E): CB 31.590 31.590 31.573 0.017 RESID 851 (E): H 7.596 7.596 7.758 -0.162 RESID 852 (L): N 119.148 119.148 121.508 -2.360 RESID 852 (L): HA 4.894 4.894 5.089 -0.195 RESID 852 (L): CA 52.174 52.174 51.507 0.667 RESID 852 (L): CB 42.469 42.469 42.084 0.385 RESID 852 (L): H 7.890 7.890 7.992 -0.102 RESID 853 (P): HA 4.347 4.347 4.478 -0.131 RESID 853 (P): CA 65.119 65.119 63.933 1.186 RESID 853 (P): CB 31.631 31.631 30.239 1.392 RESID 854 (P): HA 4.270 4.270 4.436 -0.166 RESID 854 (P): CA 66.336 66.336 62.133 4.203 RESID 854 (P): CB 32.256 32.256 33.031 -0.775 RESID 855 (D): N 114.865 114.865 118.961 -4.096 RESID 855 (D): HA 4.349 4.349 4.454 -0.105 RESID 855 (D): CA 56.913 56.913 55.838 1.075 RESID 855 (D): CB 39.244 39.244 40.005 -0.761 RESID 855 (D): H 8.801 8.801 8.324 0.477 RESID 856 (Q): N 121.465 121.465 118.949 2.516 RESID 856 (Q): HA 4.199 4.199 4.329 -0.130 RESID 856 (Q): CA 58.317 58.317 58.965 -0.648 RESID 856 (Q): CB 29.247 29.247 28.172 1.075 RESID 856 (Q): H 7.472 7.472 8.450 -0.978 RESID 857 (A): N 122.805 122.805 121.916 0.889 RESID 857 (A): HA 3.799 3.799 3.964 -0.165 RESID 857 (A): CA 56.303 56.303 55.631 0.672 RESID 857 (A): CB 17.944 17.944 18.186 -0.242 RESID 857 (A): H 8.882 8.882 8.069 0.813 RESID 858 (E): N 114.094 114.094 118.786 -4.692 RESID 858 (E): HA 4.024 4.024 3.901 0.123 RESID 858 (E): CA 58.682 58.682 58.789 -0.107 RESID 858 (E): CB 28.639 28.639 29.019 -0.380 RESID 858 (E): H 8.155 8.155 8.216 -0.061 RESID 859 (Y): N 120.665 120.665 121.926 -1.261 RESID 859 (Y): HA 4.084 4.084 4.113 -0.029 RESID 859 (Y): CA 61.006 61.006 60.803 0.203 RESID 859 (Y): CB 38.687 38.687 38.142 0.545 RESID 859 (Y): H 7.708 7.708 8.057 -0.349 RESID 860 (C): N 115.812 115.812 117.916 -2.104 RESID 860 (C): HA 4.158 4.158 3.330 0.828 RESID 860 (C): CA 64.254 64.254 63.924 0.330 RESID 860 (C): CB 27.304 27.304 27.008 0.297 RESID 860 (C): H 8.113 8.113 7.568 0.545 RESID 861 (I): N 120.078 120.078 119.832 0.246 RESID 861 (I): HA 3.339 3.339 3.566 -0.227 RESID 861 (I): CA 65.643 65.643 65.255 0.388 RESID 861 (I): CB 38.714 38.714 37.601 1.113 RESID 861 (I): H 8.453 8.453 8.075 0.378 RESID 862 (A): N 116.691 116.691 122.775 -6.084 RESID 862 (A): HA 4.209 4.209 3.960 0.249 RESID 862 (A): CA 53.222 53.222 54.726 -1.504 RESID 862 (A): CB 19.002 19.002 18.347 0.655 RESID 862 (A): H 7.307 7.307 8.093 -0.786 RESID 863 (R): N 117.226 117.226 115.275 1.951 RESID 863 (R): HA 4.274 4.274 4.471 -0.197 RESID 863 (R): CA 56.051 56.051 56.565 -0.514 RESID 863 (R): CB 31.389 31.389 30.641 0.748 RESID 863 (R): H 7.358 7.358 7.557 -0.199 RESID 864 (M): N 117.583 117.583 118.315 -0.732 RESID 864 (M): HA 4.561 4.561 4.421 0.140 RESID 864 (M): CA 54.927 54.927 55.904 -0.977 RESID 864 (M): CB 37.418 37.418 34.183 3.235 RESID 864 (M): H 7.153 7.153 7.222 -0.069 RESID 865 (A): N 124.643 124.643 126.727 -2.084 RESID 865 (A): HA 3.866 3.866 4.710 -0.844 RESID 865 (A): CA 49.194 49.194 49.982 -0.788 RESID 865 (A): CB 18.647 18.647 18.489 0.158 RESID 865 (A): H 8.557 8.557 8.245 0.312 RESID 866 (P): HA 4.496 4.496 4.549 -0.053 RESID 866 (P): CA 62.724 62.724 62.791 -0.067 RESID 866 (P): CB 31.980 31.980 30.356 1.624 RESID 867 (Y): N 122.461 122.461 126.517 -4.056 RESID 867 (Y): HA 4.728 4.728 4.442 0.286 RESID 867 (Y): CA 57.096 57.096 57.828 -0.732 RESID 867 (Y): CB 39.175 39.175 38.632 0.543 RESID 867 (Y): H 8.128 8.128 8.233 -0.105 RESID 868 (T): HA 4.351 4.351 4.484 -0.133 RESID 868 (T): CA 60.271 60.271 60.328 -0.056 RESID 868 (T): CB 68.737 68.737 71.545 -2.808 RESID 869 (G): CA 44.914 44.914 45.174 -0.260 RESID 870 (P): HA 4.329 4.329 4.437 -0.108 RESID 870 (P): CA 64.697 64.697 64.143 0.554 RESID 870 (P): CB 31.579 31.579 32.278 -0.699 RESID 871 (D): N 116.207 116.207 118.765 -2.558 RESID 871 (D): HA 4.604 4.604 4.705 -0.101 RESID 871 (D): CA 52.749 52.749 54.172 -1.423 RESID 871 (D): CB 38.929 38.929 41.061 -2.132 RESID 871 (D): H 9.267 9.267 8.595 0.672 RESID 872 (S): N 112.349 112.349 115.555 -3.206 RESID 872 (S): HA 3.497 3.497 4.269 -0.772 RESID 872 (S): CA 59.065 59.065 58.398 0.667 RESID 872 (S): CB 63.125 63.125 64.105 -0.980 RESID 872 (S): H 7.487 7.487 7.467 0.020 RESID 873 (V): N 113.567 113.567 114.500 -0.933 RESID 873 (V): HA 4.729 4.729 4.596 0.133 RESID 873 (V): CA 58.044 58.044 58.131 -0.087 RESID 873 (V): CB 32.911 32.911 32.260 0.651 RESID 873 (V): H 6.411 6.411 7.957 -1.546 RESID 874 (P): HA 4.296 4.296 4.475 -0.179 RESID 874 (P): CA 64.335 64.335 63.185 1.150 RESID 874 (P): CB 31.515 31.515 29.896 1.619 RESID 875 (G): N 112.118 112.118 108.125 3.993 RESID 875 (G): CA 45.557 45.557 45.924 -0.367 RESID 875 (G): H 8.800 8.800 8.563 0.237 RESID 876 (A): N 120.262 120.262 123.773 -3.511 RESID 876 (A): HA 4.100 4.100 5.524 -1.424 RESID 876 (A): CA 53.073 53.073 50.375 2.698 RESID 876 (A): CB 20.508 20.508 21.743 -1.235 RESID 876 (A): H 7.762 7.762 7.750 0.012 RESID 877 (L): N 125.695 125.695 121.776 3.919 RESID 877 (L): HA 4.776 4.776 5.273 -0.497 RESID 877 (L): CA 54.269 54.269 53.745 0.525 RESID 877 (L): CB 44.799 44.799 47.080 -2.281 RESID 877 (L): H 9.595 9.595 9.318 0.277 RESID 878 (D): N 119.823 119.823 121.745 -1.922 RESID 878 (D): HA 4.879 4.879 4.485 0.394 RESID 878 (D): CA 51.997 51.997 52.474 -0.477 RESID 878 (D): CB 40.781 40.781 41.581 -0.800 RESID 878 (D): H 9.031 9.031 8.150 0.881 RESID 879 (Y): N 126.556 126.556 123.879 2.677 RESID 879 (Y): HA 4.591 4.591 4.334 0.257 RESID 879 (Y): CA 59.396 59.396 60.054 -0.658 RESID 879 (Y): CB 37.321 37.321 37.747 -0.426 RESID 879 (Y): H 7.456 7.456 8.033 -0.577 RESID 880 (M): N 119.958 119.958 113.414 6.544 RESID 880 (M): HA 4.605 4.605 4.863 -0.258 RESID 880 (M): CA 56.044 56.044 57.132 -1.088 RESID 880 (M): CB 30.101 30.101 33.373 -3.272 RESID 880 (M): H 7.627 7.627 7.530 0.097 RESID 881 (S): N 114.328 114.328 116.035 -1.707 RESID 881 (S): HA 4.471 4.471 4.611 -0.140 RESID 881 (S): CA 58.917 58.917 57.394 1.523 RESID 881 (S): CB 64.447 64.447 63.601 0.846 RESID 881 (S): H 7.726 7.726 8.214 -0.488 RESID 882 (F): N 122.735 122.735 119.445 3.290 RESID 882 (F): HA 4.722 4.722 4.413 0.309 RESID 882 (F): CA 59.231 59.231 57.416 1.815 RESID 882 (F): CB 40.285 40.285 39.204 1.081 RESID 882 (F): H 7.385 7.385 7.427 -0.042 RESID 883 (S): N 120.156 120.156 116.499 3.657 RESID 883 (S): HA 4.299 4.299 4.346 -0.047 RESID 883 (S): CA 57.280 57.280 58.196 -0.916 RESID 883 (S): CB 64.601 64.601 64.196 0.405 RESID 883 (S): H 7.472 7.472 8.378 -0.906 RESID 884 (T): N 110.683 110.683 118.055 -7.372 RESID 884 (T): HA 3.966 3.966 4.170 -0.204 RESID 884 (T): CA 63.465 63.465 62.693 0.772 RESID 884 (T): CB 68.899 68.899 68.742 0.157 RESID 884 (T): H 7.996 7.996 8.130 -0.134 RESID 885 (A): N 125.456 125.456 125.139 0.317 RESID 885 (A): HA 4.236 4.236 4.576 -0.340 RESID 885 (A): CA 52.030 52.030 51.092 0.938 RESID 885 (A): CB 19.225 19.225 19.933 -0.708 RESID 885 (A): H 7.905 7.905 7.380 0.525 RESID 886 (L): N 120.638 120.638 124.349 -3.711 RESID 886 (L): HA 4.002 4.002 4.307 -0.305 RESID 886 (L): CA 55.462 55.462 54.946 0.516 RESID 886 (L): CB 42.265 42.265 42.818 -0.553 RESID 886 (L): H 8.079 8.079 8.595 -0.516 RESID 887 (Y): N 121.526 121.526 120.541 0.985 RESID 887 (Y): HA 4.356 4.356 4.425 -0.069 RESID 887 (Y): CA 58.750 58.750 57.611 1.139 RESID 887 (Y): CB 38.569 38.569 35.816 2.753 RESID 887 (Y): H 8.267 8.267 8.620 -0.353 RESID 888 (G): N 112.379 112.379 107.826 4.553 RESID 888 (G): CA 45.090 45.090 45.035 0.055 RESID 888 (G): H 8.087 8.087 8.036 0.051 RESID 889 (E): N 120.255 120.255 118.686 1.569 RESID 889 (E): HA 4.256 4.256 4.031 0.225 RESID 889 (E): CA 56.445 56.445 57.323 -0.878 RESID 889 (E): CB 30.393 30.393 28.970 1.423 RESID 889 (E): H 7.994 7.994 7.991 0.003 RESID 890 (S): N 116.375 116.375 114.360 2.015 RESID 890 (S): HA 4.415 4.415 4.709 -0.294 RESID 890 (S): CA 58.204 58.204 57.606 0.598 RESID 890 (S): CB 63.913 63.913 65.233 -1.320 RESID 890 (S): H 8.329 8.329 7.994 0.335 RESID 891 (D): N 123.017 123.017 119.886 3.131 RESID 891 (D): HA 4.610 4.610 4.784 -0.174 RESID 891 (D): CA 54.371 54.371 55.405 -1.034 RESID 891 (D): CB 41.013 41.013 41.154 -0.141 RESID 891 (D): H 8.394 8.394 8.572 -0.178 N HA C CA CB H RESID 743 (I): -1.246 0.228 ----- -1.794 0.276 -0.433 RESID 744 (S): 0.664 -0.121 ----- 0.052 0.449 0.453 RESID 745 (Q): -0.391 -0.187 ----- -0.355 -0.305 0.040 RESID 746 (E): -1.081 -0.130 ----- 0.630 -0.074 0.926 RESID 747 (Q): 0.839 -0.619 ----- -0.503 0.813 -0.706 RESID 748 (M): 3.853 -0.264 ----- -1.233 -1.494 0.398 RESID 749 (N): -0.302 -0.085 ----- 0.299 -1.195 0.691 RESID 750 (E): 4.444 0.003 ----- 1.153 -0.633 -0.642 RESID 751 (F): -3.058 0.680 ----- -1.752 -1.605 0.095 RESID 752 (R): 0.817 0.164 ----- 1.130 1.103 0.932 RESID 753 (A): -1.366 -0.268 ----- 0.952 -0.069 0.125 RESID 754 (S): 0.507 0.262 ----- 2.753 0.726 0.472 RESID 755 (F): 2.986 -0.211 ----- 2.827 1.135 1.095 RESID 756 (N): 0.226 0.095 ----- 3.115 -0.618 0.939 RESID 757 (H): -0.346 -0.154 ----- 0.768 -0.602 0.572 RESID 758 (F): -3.384 -0.313 ----- 2.483 -1.599 0.112 RESID 759 (D): -0.271 0.074 ----- -2.753 -2.608 -0.598 RESID 760 (R): -1.120 -0.294 ----- -0.312 -0.334 -0.493 RESID 761 (D): -0.158 -0.118 ----- -1.233 -1.804 -0.294 RESID 762 (H): 1.427 -0.126 ----- -0.352 -1.052 -0.101 RESID 763 (S): -0.755 0.084 ----- -0.281 1.228 0.073 RESID 764 (G): 6.244 ----- ----- 0.140 ----- 1.926 RESID 765 (T): -2.914 -0.293 ----- -1.268 1.162 -0.144 RESID 766 (L): 0.024 0.289 ----- -1.665 -0.082 0.454 RESID 767 (G): -0.251 ----- ----- 0.308 ----- 0.072 RESID 768 (P): ----- -0.234 ----- 0.890 -0.082 ----- RESID 769 (E): -3.597 -0.067 ----- 0.631 -0.870 -0.382 RESID 770 (E): 1.641 0.098 ----- -0.519 1.530 -0.338 RESID 771 (F): -4.415 0.096 ----- -2.022 -0.628 0.191 RESID 772 (K): 1.288 -0.278 ----- 2.296 1.220 0.501 RESID 773 (A): -2.013 -0.120 ----- 0.941 -1.455 -0.225 RESID 774 (C): 2.526 -0.452 ----- -0.328 -0.376 0.060 RESID 775 (L): 0.660 0.222 ----- 1.708 -0.020 0.857 RESID 776 (I): 2.663 1.726 ----- 1.208 0.752 1.673 RESID 777 (S): 5.390 0.096 ----- 1.246 -0.059 0.504 RESID 778 (L): 3.860 0.152 ----- 0.987 0.364 0.657 RESID 779 (G): -0.191 ----- ----- 0.345 ----- 0.636 RESID 780 (Y): 1.511 -0.446 ----- 4.005 -0.148 0.643 RESID 781 (D): 6.632 -0.045 ----- -0.278 -0.610 -0.196 RESID 782 (I): 9.178 -0.097 ----- -0.062 -2.533 0.420 RESID 783 (G): 6.327 ----- ----- 0.259 ----- -0.001 RESID 784 (N): 1.891 0.216 ----- -0.825 -1.549 -0.248 RESID 785 (D): 0.894 0.192 ----- -1.277 -1.187 0.352 RESID 786 (P): ----- 0.016 ----- 0.865 -0.163 ----- RESID 787 (Q): -0.554 0.031 ----- 0.282 0.504 -0.095 RESID 788 (G): 5.444 ----- ----- 0.639 ----- 0.230 RESID 789 (E): -0.169 -0.150 ----- -0.112 0.019 -0.257 RESID 790 (A): 0.350 0.065 ----- -0.251 -0.602 0.468 RESID 791 (E): 3.611 0.578 ----- -0.451 -0.419 0.512 RESID 792 (F): -1.482 -0.177 ----- 0.749 0.122 -0.029 RESID 793 (A): -1.868 0.596 ----- 0.442 -0.173 0.301 RESID 794 (R): 1.754 -0.088 ----- 0.332 0.017 0.381 RESID 795 (I): 0.749 -0.368 ----- 0.682 -0.051 0.142 RESID 796 (M): 0.253 0.180 ----- -1.703 -1.573 0.354 RESID 797 (S): 1.226 -0.169 ----- 1.197 -0.475 0.223 RESID 798 (I): 3.235 -0.283 ----- 0.616 0.281 -0.318 RESID 799 (V): -1.802 0.200 ----- 1.542 1.246 -0.132 RESID 800 (D): -0.395 0.136 ----- 1.647 -0.382 0.705 RESID 801 (P): ----- -0.089 ----- 0.785 -0.248 ----- RESID 802 (N): -0.864 0.032 ----- 0.007 -1.807 1.290 RESID 803 (R): 1.337 -0.231 ----- -0.244 -0.856 -0.037 RESID 804 (L): 8.315 -0.544 ----- 1.710 0.812 2.285 RESID 805 (G): 2.679 ----- ----- -0.848 ----- 2.142 RESID 806 (V): -5.727 0.200 ----- -1.785 1.788 -0.259 RESID 807 (V): -0.500 -0.136 ----- 1.179 0.083 0.165 RESID 808 (T): -1.029 -0.002 ----- 1.671 -0.617 0.121 RESID 809 (F): 3.116 -0.839 ----- 0.391 0.691 1.250 RESID 810 (Q): -0.351 -0.612 ----- 0.518 -0.282 0.638 RESID 811 (A): -0.929 -0.064 ----- 1.087 0.540 -0.009 RESID 812 (F): 1.040 -0.435 ----- -0.339 0.884 0.067 RESID 813 (I): -0.390 -0.830 ----- 0.667 -0.101 0.492 RESID 814 (D): 2.799 -0.119 ----- -0.210 -0.578 0.339 RESID 815 (F): 0.382 -0.286 ----- 0.533 0.105 0.034 RESID 816 (M): -1.218 -0.274 ----- -1.450 -1.609 0.333 RESID 817 (S): 2.057 -0.192 ----- 0.715 -0.350 -0.134 RESID 818 (R): 0.104 0.053 ----- -0.970 0.728 -0.648 RESID 819 (E): 0.948 0.012 ----- -1.768 1.294 0.352 RESID 820 (T): 3.943 0.523 ----- -0.461 0.901 0.436 RESID 821 (A): 3.148 -0.113 ----- 1.726 -1.121 0.601 RESID 822 (D): -0.330 -0.026 ----- -0.575 -0.389 -0.059 RESID 823 (T): -3.051 -0.318 ----- 1.580 -1.662 0.231 RESID 824 (D): 1.888 0.121 ----- -1.802 -0.194 -0.357 RESID 825 (T): 1.979 0.038 ----- -1.929 0.793 -0.452 RESID 826 (A): 0.128 0.139 ----- 0.053 0.574 0.205 RESID 827 (D): 0.094 0.092 ----- -0.952 -0.478 0.453 RESID 828 (Q): 2.592 -0.033 ----- -0.211 -0.444 0.282 RESID 829 (V): 2.207 -0.380 ----- 1.255 -0.839 0.680 RESID 830 (M): 1.453 0.331 ----- 1.117 1.313 -0.103 RESID 831 (A): -1.665 0.132 ----- 0.458 0.406 -0.120 RESID 832 (S): -1.406 0.125 ----- -0.218 -0.204 0.058 RESID 833 (F): 0.954 -0.358 ----- 0.111 0.507 0.250 RESID 834 (K): -1.167 0.067 ----- 1.052 0.337 0.043 RESID 835 (I): -1.282 -0.035 ----- -0.766 -0.191 0.049 RESID 836 (L): 1.298 0.135 ----- -0.281 0.264 -0.527 RESID 837 (A): 1.249 -0.040 ----- -0.711 0.347 0.444 RESID 838 (G): 0.474 ----- ----- 0.145 ----- -0.684 RESID 839 (D): -2.330 -0.304 ----- 0.420 -2.076 0.546 RESID 840 (K): -3.303 -0.064 ----- -0.307 0.746 0.249 RESID 841 (N): 1.096 -0.002 ----- -0.458 0.109 -0.279 RESID 842 (Y): -1.913 0.267 ----- -1.054 -0.029 -0.662 RESID 843 (I): -5.388 0.174 ----- 0.725 0.090 -0.558 RESID 844 (T): -1.226 0.183 ----- -0.443 0.451 0.012 RESID 845 (M): -0.240 -0.159 ----- -0.086 0.865 -0.193 RESID 846 (D): -1.536 -0.205 ----- 0.857 0.033 -0.338 RESID 847 (E): 1.276 -0.275 ----- 0.849 -0.304 0.223 RESID 848 (L): -1.043 -0.211 ----- 1.004 0.389 0.312 RESID 849 (R): -0.682 -0.505 ----- 1.651 0.966 0.159 RESID 850 (R): 0.539 -0.250 ----- 0.875 -0.338 -0.213 RESID 851 (E): -4.221 -0.021 ----- -0.476 0.017 -0.162 RESID 852 (L): -2.360 -0.195 ----- 0.667 0.385 -0.102 RESID 853 (P): ----- -0.131 ----- 1.186 1.392 ----- RESID 854 (P): ----- -0.166 ----- 4.203 -0.775 ----- RESID 855 (D): -4.096 -0.105 ----- 1.075 -0.761 0.477 RESID 856 (Q): 2.516 -0.130 ----- -0.648 1.075 -0.978 RESID 857 (A): 0.889 -0.165 ----- 0.672 -0.242 0.813 RESID 858 (E): -4.692 0.123 ----- -0.107 -0.380 -0.061 RESID 859 (Y): -1.261 -0.029 ----- 0.203 0.545 -0.349 RESID 860 (C): -2.104 0.828 ----- 0.330 0.297 0.545 RESID 861 (I): 0.246 -0.227 ----- 0.388 1.113 0.378 RESID 862 (A): -6.084 0.249 ----- -1.504 0.655 -0.786 RESID 863 (R): 1.951 -0.197 ----- -0.514 0.748 -0.199 RESID 864 (M): -0.732 0.140 ----- -0.977 3.235 -0.069 RESID 865 (A): -2.084 -0.844 ----- -0.788 0.158 0.312 RESID 866 (P): ----- -0.053 ----- -0.067 1.624 ----- RESID 867 (Y): -4.056 0.286 ----- -0.732 0.543 -0.105 RESID 868 (T): ----- -0.133 ----- -0.056 -2.808 ----- RESID 869 (G): ----- ----- ----- -0.260 ----- ----- RESID 870 (P): ----- -0.108 ----- 0.554 -0.699 ----- RESID 871 (D): -2.558 -0.101 ----- -1.423 -2.132 0.672 RESID 872 (S): -3.206 -0.772 ----- 0.667 -0.980 0.020 RESID 873 (V): -0.933 0.133 ----- -0.087 0.651 -1.546 RESID 874 (P): ----- -0.179 ----- 1.150 1.619 ----- RESID 875 (G): 3.993 ----- ----- -0.367 ----- 0.237 RESID 876 (A): -3.511 -1.424 ----- 2.698 -1.235 0.012 RESID 877 (L): 3.919 -0.497 ----- 0.525 -2.281 0.277 RESID 878 (D): -1.922 0.394 ----- -0.477 -0.800 0.881 RESID 879 (Y): 2.677 0.257 ----- -0.658 -0.426 -0.577 RESID 880 (M): 6.544 -0.258 ----- -1.088 -3.272 0.097 RESID 881 (S): -1.707 -0.140 ----- 1.523 0.846 -0.488 RESID 882 (F): 3.290 0.309 ----- 1.815 1.081 -0.042 RESID 883 (S): 3.657 -0.047 ----- -0.916 0.405 -0.906 RESID 884 (T): -7.372 -0.204 ----- 0.772 0.157 -0.134 RESID 885 (A): 0.317 -0.340 ----- 0.938 -0.708 0.525 RESID 886 (L): -3.711 -0.305 ----- 0.516 -0.553 -0.516 RESID 887 (Y): 0.985 -0.069 ----- 1.139 2.753 -0.353 RESID 888 (G): 4.553 ----- ----- 0.055 ----- 0.051 RESID 889 (E): 1.569 0.225 ----- -0.878 1.423 0.003 RESID 890 (S): 2.015 -0.294 ----- 0.598 -1.320 0.335 RESID 891 (D): 3.131 -0.174 ----- -1.034 -0.141 -0.178 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 139 Average Difference: -0.325 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 160 Average Difference: 0.046 +/- 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: 1.182 ppm Count: 150 Average Difference: -0.224 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 140 Average Difference: 0.105 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 139 Average Difference: -0.149 +/- 0.563 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 742 (S): HA 4.525 4.525 4.354 0.171 RESID 742 (S): CA 58.148 58.148 59.302 -1.154 RESID 742 (S): CB 63.791 63.791 63.751 0.040 RESID 743 (I): N 122.172 122.172 122.675 -0.503 RESID 743 (I): HA 4.362 4.362 3.983 0.379 RESID 743 (I): CA 60.421 60.421 62.100 -1.679 RESID 743 (I): CB 39.166 39.166 38.922 0.244 RESID 743 (I): H 8.132 8.132 7.487 0.645 RESID 744 (S): N 123.144 123.144 120.783 2.361 RESID 744 (S): HA 4.449 4.449 4.623 -0.174 RESID 744 (S): CA 57.463 57.463 57.665 -0.202 RESID 744 (S): CB 65.219 65.219 64.806 0.413 RESID 744 (S): H 8.848 8.848 8.483 0.365 RESID 745 (Q): N 121.619 121.619 122.182 -0.563 RESID 745 (Q): HA 3.952 3.952 4.119 -0.167 RESID 745 (Q): CA 58.768 58.768 59.382 -0.614 RESID 745 (Q): CB 28.512 28.512 28.605 -0.093 RESID 745 (Q): H 9.042 9.042 8.918 0.124 RESID 746 (E): N 118.648 118.648 118.927 -0.279 RESID 746 (E): HA 4.004 4.004 4.193 -0.189 RESID 746 (E): CA 60.223 60.223 58.505 1.718 RESID 746 (E): CB 28.854 28.854 29.396 -0.542 RESID 746 (E): H 8.721 8.721 8.425 0.296 RESID 747 (Q): N 120.463 120.463 120.195 0.268 RESID 747 (Q): HA 3.766 3.766 4.352 -0.586 RESID 747 (Q): CA 58.306 58.306 58.837 -0.531 RESID 747 (Q): CB 28.948 28.948 28.202 0.746 RESID 747 (Q): H 7.838 7.838 8.445 -0.607 RESID 748 (M): N 119.252 119.252 114.961 4.291 RESID 748 (M): HA 4.200 4.200 4.480 -0.280 RESID 748 (M): CA 58.096 58.096 59.043 -0.947 RESID 748 (M): CB 30.900 30.900 32.317 -1.417 RESID 748 (M): H 8.473 8.473 8.243 0.230 RESID 749 (N): N 117.740 117.740 118.784 -1.044 RESID 749 (N): HA 4.474 4.474 4.517 -0.043 RESID 749 (N): CA 55.795 55.795 56.029 -0.234 RESID 749 (N): CB 37.413 37.413 38.998 -1.585 RESID 749 (N): H 8.334 8.334 7.942 0.392 RESID 750 (E): N 122.848 122.848 119.878 2.970 RESID 750 (E): HA 4.204 4.204 4.144 0.060 RESID 750 (E): CA 59.341 59.341 58.546 0.795 RESID 750 (E): CB 29.184 29.184 29.502 -0.318 RESID 750 (E): H 7.838 7.838 8.391 -0.553 RESID 751 (F): N 120.177 120.177 123.354 -3.177 RESID 751 (F): HA 5.021 5.021 4.320 0.701 RESID 751 (F): CA 58.353 58.353 59.432 -1.079 RESID 751 (F): CB 37.797 37.797 39.367 -1.570 RESID 751 (F): H 8.785 8.785 8.538 0.247 RESID 752 (R): N 120.528 120.528 119.391 1.137 RESID 752 (R): HA 4.160 4.160 3.862 0.298 RESID 752 (R): CA 59.704 59.704 57.737 1.967 RESID 752 (R): CB 29.968 29.968 28.714 1.254 RESID 752 (R): H 9.016 9.016 7.996 1.020 RESID 753 (A): N 121.112 121.112 121.931 -0.819 RESID 753 (A): HA 4.245 4.245 4.536 -0.291 RESID 753 (A): CA 55.331 55.331 54.172 1.159 RESID 753 (A): CB 17.823 17.823 18.191 -0.368 RESID 753 (A): H 8.100 8.100 7.619 0.481 RESID 754 (S): N 115.589 115.589 115.269 0.320 RESID 754 (S): HA 4.452 4.452 4.182 0.270 RESID 754 (S): CA 62.675 62.675 59.891 2.784 RESID 754 (S): CB 63.359 63.359 62.823 0.536 RESID 754 (S): H 8.391 8.391 8.031 0.360 RESID 755 (F): N 121.886 121.886 119.703 2.183 RESID 755 (F): HA 3.642 3.642 4.067 -0.425 RESID 755 (F): CA 61.964 61.964 60.437 1.527 RESID 755 (F): CB 39.822 39.822 38.866 0.956 RESID 755 (F): H 8.675 8.675 7.373 1.302 RESID 756 (N): N 113.618 113.618 113.236 0.382 RESID 756 (N): HA 4.427 4.427 4.005 0.422 RESID 756 (N): CA 55.611 55.611 52.973 2.638 RESID 756 (N): CB 37.838 37.838 38.268 -0.430 RESID 756 (N): H 8.593 8.593 7.480 1.113 RESID 757 (H): N 119.679 119.679 121.337 -1.658 RESID 757 (H): HA 4.079 4.079 4.255 -0.176 RESID 757 (H): CA 59.344 59.344 59.444 -0.100 RESID 757 (H): CB 29.889 29.889 30.064 -0.175 RESID 757 (H): H 8.139 8.139 7.511 0.628 RESID 758 (F): N 113.051 113.051 116.615 -3.564 RESID 758 (F): HA 4.061 4.061 4.630 -0.569 RESID 758 (F): CA 60.697 60.697 58.422 2.275 RESID 758 (F): CB 38.735 38.735 40.626 -1.891 RESID 758 (F): H 7.585 7.585 7.630 -0.045 RESID 759 (D): N 120.916 120.916 121.499 -0.583 RESID 759 (D): HA 4.509 4.509 4.470 0.039 RESID 759 (D): CA 52.171 52.171 55.008 -2.837 RESID 759 (D): CB 38.009 38.009 40.657 -2.648 RESID 759 (D): H 7.423 7.423 7.938 -0.515 RESID 760 (R): N 124.819 124.819 125.900 -1.081 RESID 760 (R): HA 3.768 3.768 4.094 -0.326 RESID 760 (R): CA 58.275 58.275 58.602 -0.327 RESID 760 (R): CB 30.249 30.249 30.660 -0.411 RESID 760 (R): H 7.781 7.781 8.305 -0.524 RESID 761 (D): N 113.673 113.673 113.269 0.404 RESID 761 (D): HA 4.483 4.483 4.711 -0.228 RESID 761 (D): CA 51.977 51.977 53.426 -1.449 RESID 761 (D): CB 39.522 39.522 40.645 -1.123 RESID 761 (D): H 7.821 7.821 8.098 -0.277 RESID 762 (H): N 114.966 114.966 116.846 -1.880 RESID 762 (H): HA 4.161 4.161 4.241 -0.080 RESID 762 (H): CA 56.618 56.618 56.939 -0.321 RESID 762 (H): CB 26.380 26.380 28.916 -2.536 RESID 762 (H): H 7.744 7.744 7.899 -0.155 RESID 763 (S): N 115.077 115.077 113.916 1.161 RESID 763 (S): HA 4.336 4.336 4.368 -0.032 RESID 763 (S): CA 59.860 59.860 59.752 0.108 RESID 763 (S): CB 65.192 65.192 64.113 1.079 RESID 763 (S): H 8.726 8.726 8.660 0.066 RESID 764 (G): N 116.915 116.915 110.670 6.245 RESID 764 (G): CA 45.449 45.449 45.320 0.129 RESID 764 (G): H 11.017 11.017 8.867 2.150 RESID 765 (T): N 107.334 107.334 109.918 -2.584 RESID 765 (T): HA 4.829 4.829 5.164 -0.335 RESID 765 (T): CA 58.759 58.759 60.256 -1.497 RESID 765 (T): CB 73.383 73.383 72.193 1.190 RESID 765 (T): H 7.693 7.693 8.069 -0.376 RESID 766 (L): N 124.664 124.664 123.757 0.907 RESID 766 (L): HA 4.900 4.900 4.717 0.183 RESID 766 (L): CA 52.339 52.339 53.619 -1.280 RESID 766 (L): CB 42.339 42.339 43.107 -0.768 RESID 766 (L): H 9.209 9.209 8.659 0.550 RESID 767 (G): N 112.024 112.024 112.113 -0.089 RESID 767 (G): CA 44.123 44.123 43.833 0.290 RESID 767 (G): H 8.910 8.910 8.939 -0.029 RESID 768 (P): HA 4.318 4.318 4.525 -0.207 RESID 768 (P): CA 67.127 67.127 66.265 0.862 RESID 768 (P): CB 32.029 32.029 32.033 -0.004 RESID 769 (E): N 115.246 115.246 117.699 -2.453 RESID 769 (E): HA 3.971 3.971 4.060 -0.089 RESID 769 (E): CA 59.621 59.621 58.933 0.688 RESID 769 (E): CB 28.628 28.628 28.741 -0.112 RESID 769 (E): H 8.622 8.622 8.988 -0.366 RESID 770 (E): N 121.127 121.127 118.232 2.895 RESID 770 (E): HA 4.272 4.272 4.248 0.024 RESID 770 (E): CA 58.497 58.497 58.485 0.012 RESID 770 (E): CB 31.372 31.372 29.910 1.462 RESID 770 (E): H 7.493 7.493 8.082 -0.589 RESID 771 (F): N 117.688 117.688 122.072 -4.384 RESID 771 (F): HA 4.355 4.355 4.278 0.077 RESID 771 (F): CA 58.625 58.625 60.638 -2.013 RESID 771 (F): CB 38.810 38.810 39.442 -0.632 RESID 771 (F): H 9.110 9.110 8.982 0.128 RESID 772 (K): N 119.789 119.789 118.603 1.186 RESID 772 (K): HA 3.313 3.313 3.704 -0.391 RESID 772 (K): CA 60.672 60.672 58.352 2.320 RESID 772 (K): CB 31.979 31.979 30.923 1.056 RESID 772 (K): H 8.594 8.594 8.036 0.558 RESID 773 (A): N 118.461 118.461 120.674 -2.213 RESID 773 (A): HA 3.881 3.881 3.978 -0.097 RESID 773 (A): CA 55.013 55.013 53.721 1.292 RESID 773 (A): CB 17.629 17.629 18.840 -1.211 RESID 773 (A): H 7.231 7.231 7.490 -0.259 RESID 774 (C): N 120.913 120.913 119.306 1.607 RESID 774 (C): HA 2.435 2.435 3.244 -0.809 RESID 774 (C): CA 61.174 61.174 61.804 -0.631 RESID 774 (C): CB 26.215 26.215 27.284 -1.069 RESID 774 (C): H 7.498 7.498 7.654 -0.156 RESID 775 (L): N 119.201 119.201 118.621 0.580 RESID 775 (L): HA 3.766 3.766 3.590 0.176 RESID 775 (L): CA 57.932 57.932 56.367 1.565 RESID 775 (L): CB 40.950 40.950 41.222 -0.272 RESID 775 (L): H 8.372 8.372 7.522 0.850 RESID 776 (I): N 121.051 121.051 118.405 2.646 RESID 776 (I): HA 4.090 4.090 2.437 1.653 RESID 776 (I): CA 65.244 65.244 64.230 1.014 RESID 776 (I): CB 37.991 37.991 37.220 0.771 RESID 776 (I): H 8.358 8.358 6.650 1.708 RESID 777 (S): N 119.109 119.109 113.072 6.037 RESID 777 (S): HA 4.291 4.291 4.156 0.135 RESID 777 (S): CA 61.725 61.725 59.596 2.129 RESID 777 (S): CB 62.995 62.995 63.257 -0.262 RESID 777 (S): H 7.822 7.822 7.319 0.503 RESID 778 (L): N 121.208 121.208 117.595 3.613 RESID 778 (L): HA 4.506 4.506 4.355 0.151 RESID 778 (L): CA 54.999 54.999 53.604 1.395 RESID 778 (L): CB 42.670 42.670 42.158 0.512 RESID 778 (L): H 7.671 7.671 7.003 0.668 RESID 779 (G): N 106.232 106.232 107.214 -0.982 RESID 779 (G): CA 45.287 45.287 45.062 0.224 RESID 779 (G): H 7.897 7.897 7.320 0.577 RESID 780 (Y): N 120.772 120.772 119.364 1.408 RESID 780 (Y): HA 4.142 4.142 4.552 -0.410 RESID 780 (Y): CA 59.231 59.231 55.004 4.227 RESID 780 (Y): CB 38.341 38.341 38.599 -0.258 RESID 780 (Y): H 8.072 8.072 7.493 0.579 RESID 781 (D): N 124.304 124.304 117.847 6.457 RESID 781 (D): HA 4.665 4.665 4.702 -0.037 RESID 781 (D): CA 53.148 53.148 53.479 -0.331 RESID 781 (D): CB 39.804 39.804 40.417 -0.613 RESID 781 (D): H 8.862 8.862 9.086 -0.224 RESID 782 (I): N 122.271 122.271 112.711 9.560 RESID 782 (I): HA 4.341 4.341 4.426 -0.085 RESID 782 (I): CA 58.992 58.992 59.069 -0.077 RESID 782 (I): CB 37.907 37.907 40.607 -2.700 RESID 782 (I): H 7.344 7.344 6.921 0.423 RESID 783 (G): N 112.322 112.322 105.873 6.449 RESID 783 (G): CA 44.523 44.523 44.514 0.009 RESID 783 (G): H 8.122 8.122 8.198 -0.076 RESID 784 (N): N 118.727 118.727 117.706 1.021 RESID 784 (N): HA 4.882 4.882 4.813 0.069 RESID 784 (N): CA 52.098 52.098 53.094 -0.996 RESID 784 (N): CB 37.424 37.424 38.878 -1.454 RESID 784 (N): H 8.452 8.452 8.641 -0.189 RESID 785 (D): N 119.826 119.826 120.529 -0.703 RESID 785 (D): HA 4.778 4.778 4.684 0.094 RESID 785 (D): CA 52.164 52.164 52.926 -0.762 RESID 785 (D): CB 39.657 39.657 41.115 -1.458 RESID 785 (D): H 8.145 8.145 7.647 0.498 RESID 786 (P): HA 4.271 4.271 4.239 0.032 RESID 786 (P): CA 66.265 66.265 65.249 1.016 RESID 786 (P): CB 32.011 32.011 32.148 -0.137 RESID 787 (Q): N 118.097 118.097 117.419 0.678 RESID 787 (Q): HA 4.141 4.141 4.234 -0.093 RESID 787 (Q): CA 59.115 59.115 58.014 1.101 RESID 787 (Q): CB 27.732 27.732 28.506 -0.773 RESID 787 (Q): H 8.409 8.409 8.277 0.132 RESID 788 (G): N 113.421 113.421 108.618 4.803 RESID 788 (G): CA 47.317 47.317 46.562 0.755 RESID 788 (G): H 8.644 8.644 8.409 0.235 RESID 789 (E): N 121.223 121.223 121.821 -0.598 RESID 789 (E): HA 4.148 4.148 4.255 -0.107 RESID 789 (E): CA 59.344 59.344 59.640 -0.296 RESID 789 (E): CB 29.435 29.435 29.444 -0.009 RESID 789 (E): H 8.514 8.514 8.517 -0.003 RESID 790 (A): N 122.879 122.879 122.336 0.543 RESID 790 (A): HA 4.247 4.247 4.190 0.057 RESID 790 (A): CA 54.907 54.907 55.156 -0.249 RESID 790 (A): CB 17.780 17.780 18.394 -0.614 RESID 790 (A): H 8.024 8.024 7.535 0.489 RESID 791 (E): N 122.622 122.622 119.274 3.348 RESID 791 (E): HA 4.687 4.687 4.103 0.584 RESID 791 (E): CA 58.134 58.134 58.614 -0.480 RESID 791 (E): CB 29.061 29.061 29.450 -0.389 RESID 791 (E): H 8.280 8.280 7.620 0.660 RESID 792 (F): N 119.949 119.949 121.562 -1.613 RESID 792 (F): HA 4.038 4.038 4.179 -0.141 RESID 792 (F): CA 61.812 61.812 61.329 0.483 RESID 792 (F): CB 38.598 38.598 38.463 0.135 RESID 792 (F): H 8.722 8.722 8.879 -0.157 RESID 793 (A): N 119.652 119.652 121.209 -1.557 RESID 793 (A): HA 3.854 3.854 3.276 0.578 RESID 793 (A): CA 54.902 54.902 54.453 0.450 RESID 793 (A): CB 17.628 17.628 17.881 -0.253 RESID 793 (A): H 8.163 8.163 7.815 0.348 RESID 794 (R): N 121.092 121.092 119.391 1.701 RESID 794 (R): HA 3.910 3.910 3.995 -0.085 RESID 794 (R): CA 59.471 59.471 59.077 0.394 RESID 794 (R): CB 30.092 30.092 30.204 -0.112 RESID 794 (R): H 8.034 8.034 7.763 0.271 RESID 795 (I): N 121.394 121.394 120.925 0.469 RESID 795 (I): HA 3.388 3.388 3.721 -0.333 RESID 795 (I): CA 65.848 65.848 65.265 0.583 RESID 795 (I): CB 38.209 38.209 38.263 -0.054 RESID 795 (I): H 8.049 8.049 8.350 -0.301 RESID 796 (M): N 119.012 119.012 118.043 0.969 RESID 796 (M): HA 4.155 4.155 3.937 0.218 RESID 796 (M): CA 56.470 56.470 58.425 -1.955 RESID 796 (M): CB 29.892 29.892 31.758 -1.866 RESID 796 (M): H 8.589 8.589 8.213 0.376 RESID 797 (S): N 114.132 114.132 112.887 1.245 RESID 797 (S): HA 4.097 4.097 4.323 -0.226 RESID 797 (S): CA 61.231 61.231 60.318 0.913 RESID 797 (S): CB 62.895 62.895 63.964 -1.069 RESID 797 (S): H 7.732 7.732 7.633 0.099 RESID 798 (I): N 120.873 120.873 115.412 5.461 RESID 798 (I): HA 3.818 3.818 4.120 -0.302 RESID 798 (I): CA 63.875 63.875 62.822 1.053 RESID 798 (I): CB 38.863 38.863 38.714 0.149 RESID 798 (I): H 7.352 7.352 7.656 -0.304 RESID 799 (V): N 110.552 110.552 112.333 -1.781 RESID 799 (V): HA 4.243 4.243 4.039 0.204 RESID 799 (V): CA 62.616 62.616 61.461 1.155 RESID 799 (V): CB 32.416 32.416 31.451 0.965 RESID 799 (V): H 7.648 7.648 7.759 -0.111 RESID 800 (D): N 119.435 119.435 120.226 -0.791 RESID 800 (D): HA 5.225 5.225 5.078 0.147 RESID 800 (D): CA 51.715 51.715 50.207 1.508 RESID 800 (D): CB 41.086 41.086 41.816 -0.730 RESID 800 (D): H 8.074 8.074 7.861 0.213 RESID 801 (P): HA 4.331 4.331 4.445 -0.114 RESID 801 (P): CA 64.819 64.819 63.984 0.835 RESID 801 (P): CB 31.689 31.689 31.787 -0.098 RESID 802 (N): N 115.164 115.164 115.742 -0.578 RESID 802 (N): HA 4.760 4.760 4.747 0.013 RESID 802 (N): CA 52.998 52.998 52.624 0.374 RESID 802 (N): CB 37.952 37.952 40.013 -2.061 RESID 802 (N): H 8.949 8.949 7.546 1.403 RESID 803 (R): N 117.446 117.446 116.577 0.869 RESID 803 (R): HA 3.830 3.830 4.060 -0.230 RESID 803 (R): CA 56.888 56.888 56.876 0.012 RESID 803 (R): CB 26.354 26.354 27.039 -0.685 RESID 803 (R): H 7.958 7.958 7.990 -0.032 RESID 804 (L): N 123.307 123.307 116.814 6.493 RESID 804 (L): HA 4.156 4.156 4.656 -0.500 RESID 804 (L): CA 56.373 56.373 54.520 1.853 RESID 804 (L): CB 42.930 42.930 41.632 1.298 RESID 804 (L): H 10.591 10.591 8.068 2.523 RESID 805 (G): N 110.516 110.516 107.531 2.985 RESID 805 (G): CA 44.944 44.944 45.373 -0.429 RESID 805 (G): H 11.001 11.001 8.292 2.709 RESID 806 (V): N 109.840 109.840 113.816 -3.976 RESID 806 (V): HA 4.571 4.571 4.274 0.297 RESID 806 (V): CA 58.566 58.566 59.361 -0.795 RESID 806 (V): CB 36.853 36.853 35.384 1.469 RESID 806 (V): H 6.831 6.831 7.066 -0.235 RESID 807 (V): N 122.184 122.184 122.020 0.164 RESID 807 (V): HA 4.167 4.167 4.407 -0.240 RESID 807 (V): CA 61.644 61.644 61.410 0.234 RESID 807 (V): CB 32.383 32.383 31.922 0.460 RESID 807 (V): H 9.007 9.007 8.811 0.196 RESID 808 (T): N 117.391 117.391 118.433 -1.042 RESID 808 (T): HA 4.593 4.593 4.624 -0.031 RESID 808 (T): CA 60.615 60.615 58.581 2.034 RESID 808 (T): CB 70.695 70.695 71.217 -0.522 RESID 808 (T): H 7.925 7.925 7.574 0.351 RESID 809 (F): N 122.236 122.236 120.296 1.940 RESID 809 (F): HA 3.640 3.640 4.434 -0.794 RESID 809 (F): CA 61.749 61.749 61.378 0.371 RESID 809 (F): CB 38.177 38.177 37.459 0.718 RESID 809 (F): H 9.349 9.349 8.176 1.173 RESID 810 (Q): N 116.788 116.788 116.752 0.036 RESID 810 (Q): HA 3.598 3.598 4.160 -0.562 RESID 810 (Q): CA 58.582 58.582 57.956 0.626 RESID 810 (Q): CB 28.199 28.199 28.498 -0.300 RESID 810 (Q): H 8.572 8.572 7.804 0.768 RESID 811 (A): N 121.208 121.208 122.019 -0.811 RESID 811 (A): HA 4.119 4.119 4.205 -0.086 RESID 811 (A): CA 54.911 54.911 53.693 1.218 RESID 811 (A): CB 19.265 19.265 18.808 0.457 RESID 811 (A): H 7.667 7.667 7.694 -0.027 RESID 812 (F): N 119.805 119.805 118.732 1.073 RESID 812 (F): HA 3.980 3.980 4.329 -0.349 RESID 812 (F): CA 61.740 61.740 62.470 -0.730 RESID 812 (F): CB 39.670 39.670 38.524 1.146 RESID 812 (F): H 8.400 8.400 8.259 0.141 RESID 813 (I): N 118.098 118.098 118.144 -0.046 RESID 813 (I): HA 3.146 3.146 4.056 -0.910 RESID 813 (I): CA 63.299 63.299 62.761 0.537 RESID 813 (I): CB 36.202 36.202 36.372 -0.170 RESID 813 (I): H 8.364 8.364 7.839 0.525 RESID 814 (D): N 123.528 123.528 120.513 3.015 RESID 814 (D): HA 4.196 4.196 4.369 -0.173 RESID 814 (D): CA 57.680 57.680 57.749 -0.069 RESID 814 (D): CB 40.236 40.236 40.791 -0.555 RESID 814 (D): H 8.221 8.221 7.906 0.315 RESID 815 (F): N 120.584 120.584 119.848 0.736 RESID 815 (F): HA 4.129 4.129 4.372 -0.243 RESID 815 (F): CA 61.084 61.084 60.807 0.277 RESID 815 (F): CB 39.698 39.698 39.455 0.243 RESID 815 (F): H 7.887 7.887 7.890 -0.003 RESID 816 (M): N 116.960 116.960 118.485 -1.525 RESID 816 (M): HA 3.782 3.782 4.162 -0.380 RESID 816 (M): CA 55.662 55.662 56.775 -1.113 RESID 816 (M): CB 30.033 30.033 32.001 -1.968 RESID 816 (M): H 8.372 8.372 8.239 0.133 RESID 817 (S): N 114.277 114.277 113.159 1.118 RESID 817 (S): HA 4.194 4.194 4.328 -0.134 RESID 817 (S): CA 60.521 60.521 59.769 0.752 RESID 817 (S): CB 63.185 63.185 63.252 -0.067 RESID 817 (S): H 8.074 8.074 8.346 -0.272 RESID 818 (R): N 121.493 121.493 121.628 -0.135 RESID 818 (R): HA 4.124 4.124 4.114 0.010 RESID 818 (R): CA 57.684 57.684 58.456 -0.772 RESID 818 (R): CB 30.315 30.315 29.539 0.776 RESID 818 (R): H 7.288 7.288 8.123 -0.835 RESID 819 (E): N 119.737 119.737 119.441 0.296 RESID 819 (E): HA 4.101 4.101 4.061 0.040 RESID 819 (E): CA 57.066 57.066 58.887 -1.821 RESID 819 (E): CB 30.491 30.491 29.009 1.482 RESID 819 (E): H 8.045 8.045 7.698 0.347 RESID 820 (T): N 112.128 112.128 109.218 2.910 RESID 820 (T): HA 4.280 4.280 3.953 0.327 RESID 820 (T): CA 62.055 62.055 63.051 -0.996 RESID 820 (T): CB 69.828 69.828 68.959 0.869 RESID 820 (T): H 7.760 7.760 7.360 0.400 RESID 821 (A): N 126.098 126.098 124.856 1.242 RESID 821 (A): HA 4.284 4.284 4.397 -0.113 RESID 821 (A): CA 52.726 52.726 50.859 1.867 RESID 821 (A): CB 19.304 19.304 20.341 -1.037 RESID 821 (A): H 7.957 7.957 7.645 0.312 RESID 822 (D): N 119.904 119.904 123.409 -3.505 RESID 822 (D): HA 4.613 4.613 4.378 0.235 RESID 822 (D): CA 54.335 54.335 54.978 -0.643 RESID 822 (D): CB 41.032 41.032 41.813 -0.781 RESID 822 (D): H 8.352 8.352 8.485 -0.133 RESID 823 (T): N 114.142 114.142 117.431 -3.289 RESID 823 (T): HA 4.278 4.278 4.596 -0.318 RESID 823 (T): CA 62.117 62.117 60.830 1.288 RESID 823 (T): CB 69.584 69.584 71.489 -1.905 RESID 823 (T): H 8.079 8.079 8.233 -0.154 RESID 824 (D): N 123.261 123.261 122.735 0.526 RESID 824 (D): HA 4.657 4.657 4.440 0.217 RESID 824 (D): CA 54.786 54.786 57.245 -2.458 RESID 824 (D): CB 41.085 41.085 41.052 0.033 RESID 824 (D): H 8.431 8.431 8.878 -0.447 RESID 825 (T): N 114.932 114.932 112.332 2.600 RESID 825 (T): HA 4.161 4.161 4.213 -0.052 RESID 825 (T): CA 63.109 63.109 64.265 -1.156 RESID 825 (T): CB 69.455 69.455 68.500 0.955 RESID 825 (T): H 8.155 8.155 8.417 -0.262 RESID 826 (A): N 124.961 124.961 124.239 0.722 RESID 826 (A): HA 4.160 4.160 4.004 0.156 RESID 826 (A): CA 54.392 54.392 54.693 -0.301 RESID 826 (A): CB 18.610 18.610 18.458 0.152 RESID 826 (A): H 8.379 8.379 7.543 0.836 RESID 827 (D): N 117.765 117.765 117.870 -0.105 RESID 827 (D): HA 4.425 4.425 4.335 0.090 RESID 827 (D): CA 56.051 56.051 57.145 -1.094 RESID 827 (D): CB 40.559 40.559 40.941 -0.383 RESID 827 (D): H 8.250 8.250 7.927 0.323 RESID 828 (Q): N 120.523 120.523 117.991 2.532 RESID 828 (Q): HA 4.091 4.091 4.065 0.026 RESID 828 (Q): CA 57.814 57.814 58.223 -0.409 RESID 828 (Q): CB 28.549 28.549 28.852 -0.303 RESID 828 (Q): H 8.076 8.076 7.675 0.401 RESID 829 (V): N 120.970 120.970 120.749 0.221 RESID 829 (V): HA 3.525 3.525 3.806 -0.281 RESID 829 (V): CA 65.194 65.194 64.185 1.009 RESID 829 (V): CB 31.541 31.541 32.062 -0.521 RESID 829 (V): H 8.051 8.051 7.321 0.730 RESID 830 (M): N 119.572 119.572 118.520 1.052 RESID 830 (M): HA 4.006 4.006 3.931 0.075 RESID 830 (M): CA 57.977 57.977 57.936 0.041 RESID 830 (M): CB 31.995 31.995 31.840 0.155 RESID 830 (M): H 8.110 8.110 8.211 -0.101 RESID 831 (A): N 121.059 121.059 121.174 -0.115 RESID 831 (A): HA 4.045 4.045 3.478 0.567 RESID 831 (A): CA 54.501 54.501 54.334 0.167 RESID 831 (A): CB 18.067 18.067 17.494 0.573 RESID 831 (A): H 7.836 7.836 7.311 0.525 RESID 832 (S): N 114.256 114.256 115.797 -1.541 RESID 832 (S): HA 4.141 4.141 3.989 0.152 RESID 832 (S): CA 60.845 60.845 61.209 -0.364 RESID 832 (S): CB 62.613 62.613 62.859 -0.246 RESID 832 (S): H 7.714 7.714 7.570 0.144 RESID 833 (F): N 121.847 121.847 119.300 2.547 RESID 833 (F): HA 3.823 3.823 4.258 -0.435 RESID 833 (F): CA 58.627 58.627 57.611 1.016 RESID 833 (F): CB 38.127 38.127 37.357 0.770 RESID 833 (F): H 7.740 7.740 7.715 0.025 RESID 834 (K): N 118.759 118.759 120.591 -1.832 RESID 834 (K): HA 3.589 3.589 3.598 -0.009 RESID 834 (K): CA 59.384 59.384 58.221 1.163 RESID 834 (K): CB 32.143 32.143 31.930 0.213 RESID 834 (K): H 7.843 7.843 7.917 -0.074 RESID 835 (I): N 118.537 118.537 119.650 -1.113 RESID 835 (I): HA 3.736 3.736 3.747 -0.011 RESID 835 (I): CA 63.714 63.714 64.465 -0.751 RESID 835 (I): CB 37.825 37.825 37.824 0.001 RESID 835 (I): H 7.315 7.315 7.120 0.195 RESID 836 (L): N 121.201 121.201 118.955 2.246 RESID 836 (L): HA 3.955 3.955 3.794 0.161 RESID 836 (L): CA 57.074 57.074 57.429 -0.355 RESID 836 (L): CB 42.415 42.415 41.829 0.586 RESID 836 (L): H 7.625 7.625 8.126 -0.501 RESID 837 (A): N 119.184 119.184 118.593 0.591 RESID 837 (A): HA 3.895 3.895 3.887 0.008 RESID 837 (A): CA 53.301 53.301 54.024 -0.723 RESID 837 (A): CB 19.338 19.338 18.851 0.487 RESID 837 (A): H 8.099 8.099 7.438 0.661 RESID 838 (G): N 107.030 107.030 106.832 0.198 RESID 838 (G): CA 46.918 46.918 46.757 0.161 RESID 838 (G): H 7.676 7.676 8.263 -0.587 RESID 839 (D): N 122.291 122.291 124.232 -1.941 RESID 839 (D): HA 4.477 4.477 4.839 -0.362 RESID 839 (D): CA 54.511 54.511 53.189 1.322 RESID 839 (D): CB 40.181 40.181 41.410 -1.229 RESID 839 (D): H 8.704 8.704 8.080 0.624 RESID 840 (K): N 117.582 117.582 120.056 -2.474 RESID 840 (K): HA 4.301 4.301 4.529 -0.228 RESID 840 (K): CA 55.780 55.780 55.466 0.314 RESID 840 (K): CB 33.710 33.710 33.758 -0.048 RESID 840 (K): H 7.583 7.583 7.434 0.149 RESID 841 (N): N 116.678 116.678 116.310 0.368 RESID 841 (N): HA 4.611 4.611 4.666 -0.055 RESID 841 (N): CA 53.466 53.466 53.521 -0.055 RESID 841 (N): CB 39.155 39.155 39.102 0.053 RESID 841 (N): H 8.693 8.693 8.836 -0.143 RESID 842 (Y): N 112.236 112.236 114.433 -2.197 RESID 842 (Y): HA 4.986 4.986 4.850 0.136 RESID 842 (Y): CA 54.918 54.918 55.995 -1.077 RESID 842 (Y): CB 40.595 40.595 40.583 0.012 RESID 842 (Y): H 6.637 6.637 7.300 -0.663 RESID 843 (I): N 115.475 115.475 121.823 -6.348 RESID 843 (I): HA 4.792 4.792 4.539 0.253 RESID 843 (I): CA 58.957 58.957 58.266 0.692 RESID 843 (I): CB 43.009 43.009 42.870 0.139 RESID 843 (I): H 8.630 8.630 9.239 -0.609 RESID 844 (T): N 117.169 117.169 118.517 -1.348 RESID 844 (T): HA 5.370 5.370 5.219 0.151 RESID 844 (T): CA 60.177 60.177 60.612 -0.435 RESID 844 (T): CB 71.088 71.088 70.629 0.458 RESID 844 (T): H 9.330 9.330 9.287 0.043 RESID 845 (M): N 119.860 119.860 120.285 -0.425 RESID 845 (M): HA 3.824 3.824 4.043 -0.219 RESID 845 (M): CA 60.321 60.321 60.455 -0.134 RESID 845 (M): CB 33.030 33.030 32.304 0.726 RESID 845 (M): H 8.556 8.556 8.822 -0.266 RESID 846 (D): N 116.363 116.363 117.121 -0.758 RESID 846 (D): HA 4.280 4.280 4.482 -0.202 RESID 846 (D): CA 57.404 57.404 56.158 1.246 RESID 846 (D): CB 40.584 40.584 40.264 0.320 RESID 846 (D): H 8.377 8.377 8.689 -0.312 RESID 847 (E): N 120.577 120.577 118.346 2.231 RESID 847 (E): HA 3.854 3.854 4.197 -0.343 RESID 847 (E): CA 59.657 59.657 58.437 1.220 RESID 847 (E): CB 29.660 29.660 30.178 -0.518 RESID 847 (E): H 7.855 7.855 7.723 0.132 RESID 848 (L): N 118.714 118.714 120.227 -1.513 RESID 848 (L): HA 3.822 3.822 4.118 -0.296 RESID 848 (L): CA 58.725 58.725 57.662 1.063 RESID 848 (L): CB 42.457 42.457 42.216 0.241 RESID 848 (L): H 7.849 7.849 7.571 0.278 RESID 849 (R): N 113.972 113.972 115.156 -1.184 RESID 849 (R): HA 3.924 3.924 4.493 -0.569 RESID 849 (R): CA 58.595 58.595 56.995 1.600 RESID 849 (R): CB 30.100 30.100 29.119 0.982 RESID 849 (R): H 8.053 8.053 7.771 0.282 RESID 850 (R): N 118.178 118.178 118.212 -0.034 RESID 850 (R): HA 4.193 4.193 4.432 -0.239 RESID 850 (R): CA 58.245 58.245 57.448 0.797 RESID 850 (R): CB 31.120 31.120 31.880 -0.760 RESID 850 (R): H 7.743 7.743 7.951 -0.208 RESID 851 (E): N 115.518 115.518 118.232 -2.714 RESID 851 (E): HA 4.350 4.350 4.408 -0.058 RESID 851 (E): CA 56.886 56.886 57.065 -0.179 RESID 851 (E): CB 31.590 31.590 31.961 -0.371 RESID 851 (E): H 7.596 7.596 7.766 -0.170 RESID 852 (L): N 119.148 119.148 121.242 -2.094 RESID 852 (L): HA 4.894 4.894 5.354 -0.460 RESID 852 (L): CA 52.174 52.174 51.447 0.727 RESID 852 (L): CB 42.469 42.469 42.123 0.346 RESID 852 (L): H 7.890 7.890 7.927 -0.037 RESID 853 (P): HA 4.347 4.347 4.480 -0.133 RESID 853 (P): CA 65.119 65.119 63.958 1.161 RESID 853 (P): CB 31.631 31.631 30.212 1.419 RESID 854 (P): HA 4.270 4.270 4.540 -0.270 RESID 854 (P): CA 66.336 66.336 61.922 4.415 RESID 854 (P): CB 32.256 32.256 33.157 -0.901 RESID 855 (D): N 114.865 114.865 119.012 -4.147 RESID 855 (D): HA 4.349 4.349 4.285 0.064 RESID 855 (D): CA 56.913 56.913 57.553 -0.640 RESID 855 (D): CB 39.244 39.244 40.126 -0.882 RESID 855 (D): H 8.801 8.801 8.303 0.498 RESID 856 (Q): N 121.465 121.465 118.885 2.580 RESID 856 (Q): HA 4.199 4.199 4.270 -0.071 RESID 856 (Q): CA 58.317 58.317 59.603 -1.286 RESID 856 (Q): CB 29.247 29.247 28.169 1.078 RESID 856 (Q): H 7.472 7.472 8.523 -1.051 RESID 857 (A): N 122.805 122.805 121.927 0.878 RESID 857 (A): HA 3.799 3.799 4.008 -0.209 RESID 857 (A): CA 56.303 56.303 55.707 0.596 RESID 857 (A): CB 17.944 17.944 18.170 -0.226 RESID 857 (A): H 8.882 8.882 8.269 0.613 RESID 858 (E): N 114.094 114.094 118.975 -4.881 RESID 858 (E): HA 4.024 4.024 4.036 -0.012 RESID 858 (E): CA 58.682 58.682 58.765 -0.083 RESID 858 (E): CB 28.639 28.639 29.027 -0.388 RESID 858 (E): H 8.155 8.155 7.934 0.221 RESID 859 (Y): N 120.665 120.665 122.347 -1.682 RESID 859 (Y): HA 4.084 4.084 4.179 -0.095 RESID 859 (Y): CA 61.006 61.006 60.833 0.173 RESID 859 (Y): CB 38.687 38.687 38.145 0.542 RESID 859 (Y): H 7.708 7.708 8.275 -0.567 RESID 860 (C): N 115.812 115.812 117.399 -1.587 RESID 860 (C): HA 4.158 4.158 3.448 0.710 RESID 860 (C): CA 64.254 64.254 63.855 0.399 RESID 860 (C): CB 27.304 27.304 27.093 0.211 RESID 860 (C): H 8.113 8.113 7.923 0.190 RESID 861 (I): N 120.078 120.078 120.097 -0.019 RESID 861 (I): HA 3.339 3.339 3.667 -0.328 RESID 861 (I): CA 65.643 65.643 65.416 0.227 RESID 861 (I): CB 38.714 38.714 37.709 1.006 RESID 861 (I): H 8.453 8.453 8.016 0.437 RESID 862 (A): N 116.691 116.691 122.758 -6.067 RESID 862 (A): HA 4.209 4.209 4.080 0.129 RESID 862 (A): CA 53.222 53.222 55.153 -1.931 RESID 862 (A): CB 19.002 19.002 18.747 0.255 RESID 862 (A): H 7.307 7.307 8.436 -1.129 RESID 863 (R): N 117.226 117.226 116.121 1.105 RESID 863 (R): HA 4.274 4.274 4.379 -0.105 RESID 863 (R): CA 56.051 56.051 56.792 -0.741 RESID 863 (R): CB 31.389 31.389 30.631 0.758 RESID 863 (R): H 7.358 7.358 7.600 -0.242 RESID 864 (M): N 117.583 117.583 118.472 -0.889 RESID 864 (M): HA 4.561 4.561 4.393 0.168 RESID 864 (M): CA 54.927 54.927 55.842 -0.915 RESID 864 (M): CB 37.418 37.418 34.450 2.968 RESID 864 (M): H 7.153 7.153 7.372 -0.219 RESID 865 (A): N 124.643 124.643 125.564 -0.921 RESID 865 (A): HA 3.866 3.866 4.651 -0.785 RESID 865 (A): CA 49.194 49.194 49.665 -0.471 RESID 865 (A): CB 18.647 18.647 18.624 0.023 RESID 865 (A): H 8.557 8.557 8.143 0.414 RESID 866 (P): HA 4.496 4.496 4.550 -0.054 RESID 866 (P): CA 62.724 62.724 62.844 -0.120 RESID 866 (P): CB 31.980 31.980 30.400 1.580 RESID 867 (Y): N 122.461 122.461 126.538 -4.077 RESID 867 (Y): HA 4.728 4.728 4.469 0.259 RESID 867 (Y): CA 57.096 57.096 57.675 -0.579 RESID 867 (Y): CB 39.175 39.175 39.165 0.010 RESID 867 (Y): H 8.128 8.128 8.193 -0.065 RESID 868 (T): HA 4.351 4.351 4.481 -0.130 RESID 868 (T): CA 60.271 60.271 60.797 -0.526 RESID 868 (T): CB 68.737 68.737 71.078 -2.341 RESID 869 (G): CA 44.914 44.914 45.189 -0.275 RESID 870 (P): HA 4.329 4.329 4.475 -0.146 RESID 870 (P): CA 64.697 64.697 63.875 0.822 RESID 870 (P): CB 31.579 31.579 31.959 -0.380 RESID 871 (D): N 116.207 116.207 117.330 -1.123 RESID 871 (D): HA 4.604 4.604 4.625 -0.021 RESID 871 (D): CA 52.749 52.749 54.677 -1.928 RESID 871 (D): CB 38.929 38.929 40.727 -1.798 RESID 871 (D): H 9.267 9.267 8.304 0.963 RESID 872 (S): N 112.349 112.349 115.983 -3.634 RESID 872 (S): HA 3.497 3.497 4.169 -0.672 RESID 872 (S): CA 59.065 59.065 57.903 1.162 RESID 872 (S): CB 63.125 63.125 64.466 -1.341 RESID 872 (S): H 7.487 7.487 7.473 0.014 RESID 873 (V): N 113.567 113.567 113.907 -0.340 RESID 873 (V): HA 4.729 4.729 4.577 0.152 RESID 873 (V): CA 58.044 58.044 57.753 0.291 RESID 873 (V): CB 32.911 32.911 33.145 -0.234 RESID 873 (V): H 6.411 6.411 7.916 -1.505 RESID 874 (P): HA 4.296 4.296 4.446 -0.150 RESID 874 (P): CA 64.335 64.335 63.493 0.841 RESID 874 (P): CB 31.515 31.515 31.980 -0.465 RESID 875 (G): N 112.118 112.118 110.657 1.461 RESID 875 (G): CA 45.557 45.557 45.087 0.470 RESID 875 (G): H 8.800 8.800 8.551 0.249 RESID 876 (A): N 120.262 120.262 122.577 -2.315 RESID 876 (A): HA 4.100 4.100 5.638 -1.538 RESID 876 (A): CA 53.073 53.073 50.580 2.493 RESID 876 (A): CB 20.508 20.508 21.980 -1.472 RESID 876 (A): H 7.762 7.762 7.779 -0.017 RESID 877 (L): N 125.695 125.695 121.044 4.651 RESID 877 (L): HA 4.776 4.776 5.268 -0.492 RESID 877 (L): CA 54.269 54.269 53.743 0.526 RESID 877 (L): CB 44.799 44.799 47.133 -2.334 RESID 877 (L): H 9.595 9.595 9.312 0.283 RESID 878 (D): N 119.823 119.823 121.408 -1.585 RESID 878 (D): HA 4.879 4.879 4.443 0.436 RESID 878 (D): CA 51.997 51.997 52.167 -0.170 RESID 878 (D): CB 40.781 40.781 41.309 -0.528 RESID 878 (D): H 9.031 9.031 8.221 0.810 RESID 879 (Y): N 126.556 126.556 123.534 3.022 RESID 879 (Y): HA 4.591 4.591 3.849 0.742 RESID 879 (Y): CA 59.396 59.396 59.576 -0.180 RESID 879 (Y): CB 37.321 37.321 37.290 0.031 RESID 879 (Y): H 7.456 7.456 7.832 -0.376 RESID 880 (M): N 119.958 119.958 114.508 5.450 RESID 880 (M): HA 4.605 4.605 4.711 -0.106 RESID 880 (M): CA 56.044 56.044 57.110 -1.066 RESID 880 (M): CB 30.101 30.101 33.226 -3.125 RESID 880 (M): H 7.627 7.627 7.327 0.300 RESID 881 (S): N 114.328 114.328 115.810 -1.482 RESID 881 (S): HA 4.471 4.471 4.596 -0.125 RESID 881 (S): CA 58.917 58.917 57.073 1.844 RESID 881 (S): CB 64.447 64.447 63.688 0.759 RESID 881 (S): H 7.726 7.726 7.939 -0.213 RESID 882 (F): N 122.735 122.735 119.835 2.900 RESID 882 (F): HA 4.722 4.722 4.331 0.391 RESID 882 (F): CA 59.231 59.231 57.426 1.805 RESID 882 (F): CB 40.285 40.285 38.988 1.297 RESID 882 (F): H 7.385 7.385 7.298 0.087 RESID 883 (S): N 120.156 120.156 116.496 3.660 RESID 883 (S): HA 4.299 4.299 4.392 -0.093 RESID 883 (S): CA 57.280 57.280 57.608 -0.328 RESID 883 (S): CB 64.601 64.601 63.432 1.169 RESID 883 (S): H 7.472 7.472 8.617 -1.145 RESID 884 (T): N 110.683 110.683 122.827 -12.144 RESID 884 (T): HA 3.966 3.966 4.185 -0.219 RESID 884 (T): CA 63.465 63.465 63.435 0.030 RESID 884 (T): CB 68.899 68.899 68.400 0.499 RESID 884 (T): H 7.996 7.996 8.616 -0.620 RESID 885 (A): N 125.456 125.456 122.845 2.611 RESID 885 (A): HA 4.236 4.236 4.385 -0.149 RESID 885 (A): CA 52.030 52.030 51.435 0.595 RESID 885 (A): CB 19.225 19.225 19.032 0.193 RESID 885 (A): H 7.905 7.905 7.551 0.354 RESID 886 (L): N 120.638 120.638 117.750 2.888 RESID 886 (L): HA 4.002 4.002 3.771 0.231 RESID 886 (L): CA 55.462 55.462 56.215 -0.753 RESID 886 (L): CB 42.265 42.265 40.628 1.637 RESID 886 (L): H 8.079 8.079 7.318 0.761 RESID 887 (Y): N 121.526 121.526 116.986 4.540 RESID 887 (Y): HA 4.356 4.356 4.602 -0.246 RESID 887 (Y): CA 58.750 58.750 57.424 1.326 RESID 887 (Y): CB 38.569 38.569 37.426 1.143 RESID 887 (Y): H 8.267 8.267 7.694 0.573 RESID 888 (G): N 112.379 112.379 107.962 4.417 RESID 888 (G): CA 45.090 45.090 44.876 0.214 RESID 888 (G): H 8.087 8.087 7.231 0.856 RESID 889 (E): N 120.255 120.255 120.666 -0.411 RESID 889 (E): HA 4.256 4.256 4.491 -0.235 RESID 889 (E): CA 56.445 56.445 56.874 -0.429 RESID 889 (E): CB 30.393 30.393 30.173 0.220 RESID 889 (E): H 7.994 7.994 8.830 -0.836 RESID 890 (S): N 116.375 116.375 113.451 2.924 RESID 890 (S): HA 4.415 4.415 4.686 -0.271 RESID 890 (S): CA 58.204 58.204 57.071 1.133 RESID 890 (S): CB 63.913 63.913 65.547 -1.634 RESID 890 (S): H 8.329 8.329 7.549 0.780 RESID 891 (D): N 123.017 123.017 119.873 3.144 RESID 891 (D): HA 4.610 4.610 4.820 -0.210 RESID 891 (D): CA 54.371 54.371 54.328 0.042 RESID 891 (D): CB 41.013 41.013 41.053 -0.040 RESID 891 (D): H 8.394 8.394 8.453 -0.059 N HA C CA CB H RESID 743 (I): -0.503 0.379 ----- -1.679 0.244 0.645 RESID 744 (S): 2.361 -0.174 ----- -0.202 0.413 0.365 RESID 745 (Q): -0.563 -0.167 ----- -0.614 -0.093 0.124 RESID 746 (E): -0.279 -0.189 ----- 1.718 -0.542 0.296 RESID 747 (Q): 0.268 -0.586 ----- -0.531 0.746 -0.607 RESID 748 (M): 4.291 -0.280 ----- -0.947 -1.417 0.230 RESID 749 (N): -1.044 -0.043 ----- -0.234 -1.585 0.392 RESID 750 (E): 2.970 0.060 ----- 0.795 -0.318 -0.553 RESID 751 (F): -3.177 0.701 ----- -1.079 -1.570 0.247 RESID 752 (R): 1.137 0.298 ----- 1.967 1.254 1.020 RESID 753 (A): -0.819 -0.291 ----- 1.159 -0.368 0.481 RESID 754 (S): 0.320 0.270 ----- 2.784 0.536 0.360 RESID 755 (F): 2.183 -0.425 ----- 1.527 0.956 1.302 RESID 756 (N): 0.382 0.422 ----- 2.638 -0.430 1.113 RESID 757 (H): -1.658 -0.176 ----- -0.100 -0.175 0.628 RESID 758 (F): -3.564 -0.569 ----- 2.275 -1.891 -0.045 RESID 759 (D): -0.583 0.039 ----- -2.837 -2.648 -0.515 RESID 760 (R): -1.081 -0.326 ----- -0.327 -0.411 -0.524 RESID 761 (D): 0.404 -0.228 ----- -1.449 -1.123 -0.277 RESID 762 (H): -1.880 -0.080 ----- -0.321 -2.536 -0.155 RESID 763 (S): 1.161 -0.032 ----- 0.108 1.079 0.066 RESID 764 (G): 6.245 ----- ----- 0.129 ----- 2.150 RESID 765 (T): -2.584 -0.335 ----- -1.497 1.190 -0.376 RESID 766 (L): 0.907 0.183 ----- -1.280 -0.768 0.550 RESID 767 (G): -0.089 ----- ----- 0.290 ----- -0.029 RESID 768 (P): ----- -0.207 ----- 0.862 -0.004 ----- RESID 769 (E): -2.453 -0.089 ----- 0.688 -0.112 -0.366 RESID 770 (E): 2.895 0.024 ----- 0.012 1.462 -0.589 RESID 771 (F): -4.384 0.077 ----- -2.013 -0.632 0.128 RESID 772 (K): 1.186 -0.391 ----- 2.320 1.056 0.558 RESID 773 (A): -2.213 -0.097 ----- 1.292 -1.211 -0.259 RESID 774 (C): 1.607 -0.809 ----- -0.631 -1.069 -0.156 RESID 775 (L): 0.580 0.176 ----- 1.565 -0.272 0.850 RESID 776 (I): 2.646 1.653 ----- 1.014 0.771 1.708 RESID 777 (S): 6.037 0.135 ----- 2.129 -0.262 0.503 RESID 778 (L): 3.613 0.151 ----- 1.395 0.512 0.668 RESID 779 (G): -0.982 ----- ----- 0.224 ----- 0.577 RESID 780 (Y): 1.408 -0.410 ----- 4.227 -0.258 0.579 RESID 781 (D): 6.457 -0.037 ----- -0.331 -0.613 -0.224 RESID 782 (I): 9.560 -0.085 ----- -0.077 -2.700 0.423 RESID 783 (G): 6.449 ----- ----- 0.009 ----- -0.076 RESID 784 (N): 1.021 0.069 ----- -0.996 -1.454 -0.189 RESID 785 (D): -0.703 0.094 ----- -0.762 -1.458 0.498 RESID 786 (P): ----- 0.032 ----- 1.016 -0.137 ----- RESID 787 (Q): 0.678 -0.093 ----- 1.101 -0.773 0.132 RESID 788 (G): 4.803 ----- ----- 0.755 ----- 0.235 RESID 789 (E): -0.598 -0.107 ----- -0.296 -0.009 -0.003 RESID 790 (A): 0.543 0.057 ----- -0.249 -0.614 0.489 RESID 791 (E): 3.348 0.584 ----- -0.480 -0.389 0.660 RESID 792 (F): -1.613 -0.141 ----- 0.483 0.135 -0.157 RESID 793 (A): -1.557 0.578 ----- 0.450 -0.253 0.348 RESID 794 (R): 1.701 -0.085 ----- 0.394 -0.112 0.271 RESID 795 (I): 0.469 -0.333 ----- 0.583 -0.054 -0.301 RESID 796 (M): 0.969 0.218 ----- -1.955 -1.866 0.376 RESID 797 (S): 1.245 -0.226 ----- 0.913 -1.069 0.099 RESID 798 (I): 5.461 -0.302 ----- 1.053 0.149 -0.304 RESID 799 (V): -1.781 0.204 ----- 1.155 0.965 -0.111 RESID 800 (D): -0.791 0.147 ----- 1.508 -0.730 0.213 RESID 801 (P): ----- -0.114 ----- 0.835 -0.098 ----- RESID 802 (N): -0.578 0.013 ----- 0.374 -2.061 1.403 RESID 803 (R): 0.869 -0.230 ----- 0.012 -0.685 -0.032 RESID 804 (L): 6.493 -0.500 ----- 1.853 1.298 2.523 RESID 805 (G): 2.985 ----- ----- -0.429 ----- 2.709 RESID 806 (V): -3.976 0.297 ----- -0.795 1.469 -0.235 RESID 807 (V): 0.164 -0.240 ----- 0.234 0.460 0.196 RESID 808 (T): -1.042 -0.031 ----- 2.034 -0.522 0.351 RESID 809 (F): 1.940 -0.794 ----- 0.371 0.718 1.173 RESID 810 (Q): 0.036 -0.562 ----- 0.626 -0.300 0.768 RESID 811 (A): -0.811 -0.086 ----- 1.218 0.457 -0.027 RESID 812 (F): 1.073 -0.349 ----- -0.730 1.146 0.141 RESID 813 (I): -0.046 -0.910 ----- 0.537 -0.170 0.525 RESID 814 (D): 3.015 -0.173 ----- -0.069 -0.555 0.315 RESID 815 (F): 0.736 -0.243 ----- 0.277 0.243 -0.003 RESID 816 (M): -1.525 -0.380 ----- -1.113 -1.968 0.133 RESID 817 (S): 1.118 -0.134 ----- 0.752 -0.067 -0.272 RESID 818 (R): -0.135 0.010 ----- -0.772 0.776 -0.835 RESID 819 (E): 0.296 0.040 ----- -1.821 1.482 0.347 RESID 820 (T): 2.910 0.327 ----- -0.996 0.869 0.400 RESID 821 (A): 1.242 -0.113 ----- 1.867 -1.037 0.312 RESID 822 (D): -3.505 0.235 ----- -0.643 -0.781 -0.133 RESID 823 (T): -3.289 -0.318 ----- 1.288 -1.905 -0.154 RESID 824 (D): 0.526 0.217 ----- -2.458 0.033 -0.447 RESID 825 (T): 2.600 -0.052 ----- -1.156 0.955 -0.262 RESID 826 (A): 0.722 0.156 ----- -0.301 0.152 0.836 RESID 827 (D): -0.105 0.090 ----- -1.094 -0.383 0.323 RESID 828 (Q): 2.532 0.026 ----- -0.409 -0.303 0.401 RESID 829 (V): 0.221 -0.281 ----- 1.009 -0.521 0.730 RESID 830 (M): 1.052 0.075 ----- 0.041 0.155 -0.101 RESID 831 (A): -0.115 0.567 ----- 0.167 0.573 0.525 RESID 832 (S): -1.541 0.152 ----- -0.364 -0.246 0.144 RESID 833 (F): 2.547 -0.435 ----- 1.016 0.770 0.025 RESID 834 (K): -1.832 -0.009 ----- 1.163 0.213 -0.074 RESID 835 (I): -1.113 -0.011 ----- -0.751 0.001 0.195 RESID 836 (L): 2.246 0.161 ----- -0.355 0.586 -0.501 RESID 837 (A): 0.591 0.008 ----- -0.723 0.487 0.661 RESID 838 (G): 0.198 ----- ----- 0.161 ----- -0.587 RESID 839 (D): -1.941 -0.362 ----- 1.322 -1.229 0.624 RESID 840 (K): -2.474 -0.228 ----- 0.314 -0.048 0.149 RESID 841 (N): 0.368 -0.055 ----- -0.055 0.053 -0.143 RESID 842 (Y): -2.197 0.136 ----- -1.077 0.012 -0.663 RESID 843 (I): -6.348 0.253 ----- 0.692 0.139 -0.609 RESID 844 (T): -1.348 0.151 ----- -0.435 0.458 0.043 RESID 845 (M): -0.425 -0.219 ----- -0.134 0.726 -0.266 RESID 846 (D): -0.758 -0.202 ----- 1.246 0.320 -0.312 RESID 847 (E): 2.231 -0.343 ----- 1.220 -0.518 0.132 RESID 848 (L): -1.513 -0.296 ----- 1.063 0.241 0.278 RESID 849 (R): -1.184 -0.569 ----- 1.600 0.982 0.282 RESID 850 (R): -0.034 -0.239 ----- 0.797 -0.760 -0.208 RESID 851 (E): -2.714 -0.058 ----- -0.179 -0.371 -0.170 RESID 852 (L): -2.094 -0.460 ----- 0.727 0.346 -0.037 RESID 853 (P): ----- -0.133 ----- 1.161 1.419 ----- RESID 854 (P): ----- -0.270 ----- 4.415 -0.901 ----- RESID 855 (D): -4.147 0.064 ----- -0.640 -0.882 0.498 RESID 856 (Q): 2.580 -0.071 ----- -1.286 1.078 -1.051 RESID 857 (A): 0.878 -0.209 ----- 0.596 -0.226 0.613 RESID 858 (E): -4.881 -0.012 ----- -0.083 -0.388 0.221 RESID 859 (Y): -1.682 -0.095 ----- 0.173 0.542 -0.567 RESID 860 (C): -1.587 0.710 ----- 0.399 0.211 0.190 RESID 861 (I): -0.019 -0.328 ----- 0.227 1.006 0.437 RESID 862 (A): -6.067 0.129 ----- -1.931 0.255 -1.129 RESID 863 (R): 1.105 -0.105 ----- -0.741 0.758 -0.242 RESID 864 (M): -0.889 0.168 ----- -0.915 2.968 -0.219 RESID 865 (A): -0.921 -0.785 ----- -0.471 0.023 0.414 RESID 866 (P): ----- -0.054 ----- -0.120 1.580 ----- RESID 867 (Y): -4.077 0.259 ----- -0.579 0.010 -0.065 RESID 868 (T): ----- -0.130 ----- -0.526 -2.341 ----- RESID 869 (G): ----- ----- ----- -0.275 ----- ----- RESID 870 (P): ----- -0.146 ----- 0.822 -0.380 ----- RESID 871 (D): -1.123 -0.021 ----- -1.928 -1.798 0.963 RESID 872 (S): -3.634 -0.672 ----- 1.162 -1.341 0.014 RESID 873 (V): -0.340 0.152 ----- 0.291 -0.234 -1.505 RESID 874 (P): ----- -0.150 ----- 0.841 -0.465 ----- RESID 875 (G): 1.461 ----- ----- 0.470 ----- 0.249 RESID 876 (A): -2.315 -1.538 ----- 2.493 -1.472 -0.017 RESID 877 (L): 4.651 -0.492 ----- 0.526 -2.334 0.283 RESID 878 (D): -1.585 0.436 ----- -0.170 -0.528 0.810 RESID 879 (Y): 3.022 0.742 ----- -0.180 0.031 -0.376 RESID 880 (M): 5.450 -0.106 ----- -1.066 -3.125 0.300 RESID 881 (S): -1.482 -0.125 ----- 1.844 0.759 -0.213 RESID 882 (F): 2.900 0.391 ----- 1.805 1.297 0.087 RESID 883 (S): 3.660 -0.093 ----- -0.328 1.169 -1.145 RESID 884 (T): -12.144 -0.219 ----- 0.030 0.499 -0.620 RESID 885 (A): 2.611 -0.149 ----- 0.595 0.193 0.354 RESID 886 (L): 2.888 0.231 ----- -0.753 1.637 0.761 RESID 887 (Y): 4.540 -0.246 ----- 1.326 1.143 0.573 RESID 888 (G): 4.417 ----- ----- 0.214 ----- 0.856 RESID 889 (E): -0.411 -0.235 ----- -0.429 0.220 -0.836 RESID 890 (S): 2.924 -0.271 ----- 1.133 -1.634 0.780 RESID 891 (D): 3.144 -0.210 ----- 0.042 -0.040 -0.059 DATA CS_STAT_INFO N RMS: 2.879 ppm Count: 139 Average Difference: -0.327 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 160 Average Difference: 0.041 +/- 0.360 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: 1.191 ppm Count: 150 Average Difference: -0.231 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 140 Average Difference: 0.144 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 139 Average Difference: -0.176 +/- 0.618 ppm